# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1769 data_ku18 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H77 N3.50 O4' _chemical_formula_weight 803.16 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.8406(12) _cell_length_b 39.310(2) _cell_length_c 13.3090(8) _cell_angle_alpha 90.00 _cell_angle_beta 108.1070(10) _cell_angle_gamma 90.00 _cell_volume 9866.2(10) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.081 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3516 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(1) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 85570 _diffrn_reflns_av_R_equivalents 0.0735 _diffrn_reflns_av_sigmaI/netI 0.0875 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -46 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 25.00 _reflns_number_total 16869 _reflns_number_gt 5447 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00039(10) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 16869 _refine_ls_number_parameters 1165 _refine_ls_number_restraints 184 _refine_ls_R_factor_all 0.2057 _refine_ls_R_factor_gt 0.0755 _refine_ls_wR_factor_ref 0.1720 _refine_ls_wR_factor_gt 0.1573 _refine_ls_goodness_of_fit_ref 1.202 _refine_ls_restrained_S_all 1.262 _refine_ls_shift/su_max 3.542 _refine_ls_shift/su_mean 0.102 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.49084(15) 0.62024(7) 0.7571(2) 0.0941(8) Uani 1 d . . . H1 H 0.5100 0.6306 0.8140 0.141 Uiso 1 calc R . . O2 O 0.48568(12) 0.67095(6) 0.8652(2) 0.0796(7) Uani 1 d . . . H2 H 0.4773 0.6904 0.8384 0.119 Uiso 1 calc R . . O3 O 0.42245(15) 0.71443(6) 0.6984(2) 0.0990(9) Uani 1 d . . . H3 H 0.4224 0.7100 0.6366 0.149 Uiso 1 calc R . . O4 O 0.42290(18) 0.65304(7) 0.5942(2) 0.1078(9) Uani 1 d . . . H4 H 0.4194 0.6743 0.5944 0.162 Uiso 1 calc R . . O5 O -0.00315(11) 0.43750(5) 0.11040(14) 0.1045(9) Uani 1 d . . . H5 H -0.0308 0.4223 0.1182 0.157 Uiso 1 calc R . . O6 O 0.08355(11) 0.46687(5) 0.27623(14) 0.1104(10) Uani 1 d R . . H6 H 0.0549 0.4686 0.2149 0.166 Uiso 1 calc R . . O7 O 0.07443(15) 0.41948(7) 0.3986(2) 0.0883(8) Uani 1 d . . . H7 H 0.0427 0.4046 0.3793 0.132 Uiso 1 calc R . . O8 O -0.00898(14) 0.38497(7) 0.2548(2) 0.0964(8) Uani 1 d . . . H8 H -0.0322 0.3945 0.1980 0.145 Uiso 1 calc R . . C1 C 0.4570(2) 0.59257(11) 0.7763(3) 0.0778(11) Uani 1 d . . . C2 C 0.4205(2) 0.57208(11) 0.6935(3) 0.0844(12) Uani 1 d . . . C3 C 0.3879(2) 0.54258(10) 0.7149(3) 0.0905(13) Uani 1 d . . . H3 H 0.3641 0.5281 0.6576 0.109 Uiso 1 calc R . . C4 C 0.3890(2) 0.53342(10) 0.8168(4) 0.0850(12) Uani 1 d D . . C5 C 0.4251(2) 0.55487(10) 0.8979(3) 0.0802(11) Uani 1 d . . . H5 H 0.4268 0.5493 0.9681 0.096 Uiso 1 calc R . . C6 C 0.45940(19) 0.58445(10) 0.8812(3) 0.0709(10) Uani 1 d . . . C7 C 0.50051(19) 0.60655(9) 0.9727(3) 0.0737(10) Uani 1 d . . . H7A H 0.5435 0.6149 0.9577 0.088 Uiso 1 calc R . . H7B H 0.5165 0.5921 1.0366 0.088 Uiso 1 calc R . . C8 C 0.3561(3) 0.50062(11) 0.8380(4) 0.1026(14) Uani 1 d D . . C9 C 0.3786(8) 0.4927(3) 0.9504(9) 0.145(5) Uani 0.47 d PD A 1 H9A H 0.3629 0.4697 0.9609 0.217 Uiso 0.47 calc PR A 1 H9B H 0.3575 0.5092 0.9873 0.217 Uiso 0.47 calc PR A 1 H9C H 0.4304 0.4940 0.9786 0.217 Uiso 0.47 calc PR A 1 C10 C 0.3807(4) 0.47259(18) 0.7940(6) 0.400(15) Uani 0.47 d PD A 1 H10A H 0.4218 0.4794 0.7727 0.601 Uiso 0.47 calc PR A 1 H10B H 0.3429 0.4644 0.7321 0.601 Uiso 0.47 calc PR A 1 H10C H 0.3946 0.4544 0.8466 0.601 Uiso 0.47 calc PR A 1 C11 C 0.2856(4) 0.4972(2) 0.7635(6) 0.127(3) Uani 0.47 d PRD A 1 H11A H 0.2827 0.5099 0.6989 0.190 Uiso 0.47 calc PR A 1 H11B H 0.2507 0.5063 0.7949 0.190 Uiso 0.47 calc PR A 1 H11C H 0.2754 0.4731 0.7463 0.190 Uiso 0.47 calc PR A 1 C9K C 0.4083(6) 0.4764(2) 0.9110(6) 0.145(5) Uani 0.53 d PRD A 2 H9K1 H 0.4047 0.4782 0.9826 0.217 Uiso 0.53 calc PR A 2 H9K2 H 0.4566 0.4822 0.9122 0.217 Uiso 0.53 calc PR A 2 H9K3 H 0.3975 0.4530 0.8854 0.217 Uiso 0.53 calc PR A 2 C10K C 0.3251(14) 0.4787(3) 0.7353(8) 0.400(15) Uani 0.53 d PD A 2 H10D H 0.3626 0.4643 0.7248 0.601 Uiso 0.53 calc PR A 2 H10E H 0.3069 0.4938 0.6743 0.601 Uiso 0.53 calc PR A 2 H10F H 0.2866 0.4644 0.7428 0.601 Uiso 0.53 calc PR A 2 C11K C 0.2996(5) 0.5076(2) 0.9027(8) 0.127(3) Uani 0.53 d PD A 2 H11D H 0.2633 0.5237 0.8631 0.190 Uiso 0.53 calc PR A 2 H11E H 0.3246 0.5171 0.9724 0.190 Uiso 0.53 calc PR A 2 H11F H 0.2770 0.4861 0.9115 0.190 Uiso 0.53 calc PR A 2 C12 C 0.45457(18) 0.66763(10) 0.9424(3) 0.0639(10) Uani 1 d . . . C13 C 0.46161(18) 0.63715(9) 0.9982(3) 0.0651(10) Uani 1 d . . . C14 C 0.4328(2) 0.63568(9) 1.0827(3) 0.0734(11) Uani 1 d . . . H14 H 0.4369 0.6151 1.1216 0.088 Uiso 1 calc R . . C15 C 0.39859(19) 0.66332(11) 1.1113(3) 0.0738(11) Uani 1 d D . . C16 C 0.39191(18) 0.69254(10) 1.0508(3) 0.0705(10) Uani 1 d . . . H16 H 0.3680 0.7116 1.0677 0.085 Uiso 1 calc R . . C17 C 0.41861(17) 0.69512(9) 0.9666(3) 0.0618(9) Uani 1 d . . . C18 C 0.40621(18) 0.72695(9) 0.8990(3) 0.0716(10) Uani 1 d . . . H18A H 0.4494 0.7320 0.8795 0.086 Uiso 1 calc R . . H18B H 0.3978 0.7464 0.9409 0.086 Uiso 1 calc R . . C19 C 0.3711(3) 0.66253(11) 1.2082(3) 0.0920(13) Uani 1 d D . . C20 C 0.4198(2) 0.68496(12) 1.2957(3) 0.1212(16) Uani 1 d D B 1 H20A H 0.4043 0.6839 1.3588 0.182 Uiso 1 calc R B 1 H20B H 0.4173 0.7085 1.2709 0.182 Uiso 1 calc R B 1 H20C H 0.4687 0.6768 1.3132 0.182 Uiso 1 calc R B 1 C21 C 0.3718(3) 0.62678(12) 1.2519(4) 0.137(2) Uani 1 d D B 1 H21A H 0.3448 0.6116 1.1954 0.206 Uiso 1 calc R B 1 H21B H 0.3503 0.6270 1.3090 0.206 Uiso 1 calc R B 1 H21C H 0.4209 0.6187 1.2795 0.206 Uiso 1 calc R B 1 C22 C 0.2960(3) 0.67746(13) 1.1768(4) 0.1291(18) Uani 1 d D B 1 H22A H 0.2626 0.6613 1.1310 0.194 Uiso 1 calc R B 1 H22B H 0.2949 0.6989 1.1388 0.194 Uiso 1 calc R B 1 H22C H 0.2824 0.6817 1.2405 0.194 Uiso 1 calc R B 1 C23 C 0.3539(3) 0.71614(9) 0.7009(4) 0.0716(11) Uani 1 d . . . C24 C 0.3435(2) 0.72353(8) 0.7988(3) 0.0631(10) Uani 1 d . . . C25 C 0.2755(2) 0.72712(8) 0.8020(3) 0.0720(10) Uani 1 d . . . H25 H 0.2681 0.7319 0.8678 0.086 Uiso 1 calc R . . C26 C 0.2165(2) 0.72390(10) 0.7112(4) 0.0829(12) Uani 1 d D . . C27 C 0.2288(3) 0.71461(9) 0.6190(4) 0.0827(12) Uani 1 d . . . H27 H 0.1892 0.7109 0.5579 0.099 Uiso 1 calc R . . C28 C 0.2966(3) 0.71039(9) 0.6109(3) 0.0775(11) Uani 1 d . . . C29 C 0.3086(2) 0.69881(10) 0.5088(3) 0.0966(13) Uani 1 d . . . H29A H 0.2734 0.7100 0.4483 0.116 Uiso 1 calc R . . H29B H 0.3564 0.7061 0.5091 0.116 Uiso 1 calc R . . C30 C 0.1412(2) 0.73048(13) 0.7143(5) 0.1076(15) Uani 1 d D . . C31 C 0.1338(3) 0.72007(19) 0.8196(5) 0.193(3) Uani 1 d D C 1 H31A H 0.0881 0.7087 0.8083 0.289 Uiso 1 calc R C 1 H31B H 0.1362 0.7403 0.8636 0.289 Uiso 1 calc R C 1 H31C H 0.1723 0.7044 0.8553 0.289 Uiso 1 calc R C 1 C32 C 0.1266(3) 0.76761(16) 0.6946(8) 0.256(5) Uani 1 d D C 1 H32A H 0.0811 0.7733 0.7050 0.384 Uiso 1 calc R C 1 H32B H 0.1246 0.7731 0.6219 0.384 Uiso 1 calc R C 1 H32C H 0.1645 0.7808 0.7440 0.384 Uiso 1 calc R C 1 C33 C 0.0871(3) 0.70976(19) 0.6331(6) 0.211(3) Uani 1 d D C 1 H33A H 0.1031 0.6861 0.6365 0.317 Uiso 1 calc R C 1 H33B H 0.0815 0.7190 0.5625 0.317 Uiso 1 calc R C 1 H33C H 0.0416 0.7108 0.6474 0.317 Uiso 1 calc R C 1 C34 C 0.3587(3) 0.63921(12) 0.5392(3) 0.0843(12) Uani 1 d . . . C35 C 0.3025(3) 0.66077(11) 0.4938(3) 0.0829(12) Uani 1 d . . . C36 C 0.2394(3) 0.64613(12) 0.4339(3) 0.0940(13) Uani 1 d . . . H36 H 0.2002 0.6606 0.4019 0.113 Uiso 1 calc R . . C37 C 0.2307(3) 0.61121(13) 0.4181(4) 0.1020(14) Uani 1 d D . . C38 C 0.2893(3) 0.59087(11) 0.4676(4) 0.0930(13) Uani 1 d . . . H38 H 0.2852 0.5669 0.4597 0.112 Uiso 1 calc R . . C39 C 0.3523(3) 0.60454(11) 0.5270(3) 0.0823(12) Uani 1 d . . . C40 C 0.4136(3) 0.58100(11) 0.5789(3) 0.1010(14) Uani 1 d . . . H40A H 0.4582 0.5919 0.5770 0.121 Uiso 1 calc R . . H40B H 0.4076 0.5597 0.5374 0.121 Uiso 1 calc R . . C41 C 0.1618(3) 0.59603(15) 0.3440(5) 0.1364(19) Uani 1 d D . . C42 C 0.1020(5) 0.6210(2) 0.3089(9) 0.231(6) Uani 0.79 d PD D 1 H42A H 0.0641 0.6144 0.3379 0.346 Uiso 0.79 calc PR D 1 H42B H 0.0836 0.6212 0.2315 0.346 Uiso 0.79 calc PR D 1 H42C H 0.1193 0.6438 0.3344 0.346 Uiso 0.79 calc PR D 1 C43 C 0.1779(4) 0.58212(16) 0.2425(5) 0.221(5) Uani 0.79 d PD D 1 H43A H 0.1335 0.5802 0.1841 0.332 Uiso 0.79 calc PR D 1 H43B H 0.2003 0.5597 0.2578 0.332 Uiso 0.79 calc PR D 1 H43C H 0.2099 0.5979 0.2226 0.332 Uiso 0.79 calc PR D 1 C44 C 0.1400(4) 0.56407(16) 0.3869(5) 0.179(4) Uani 0.79 d PRD D 1 H44A H 0.1760 0.5465 0.3931 0.269 Uiso 0.79 calc PR D 1 H44B H 0.0944 0.5562 0.3390 0.269 Uiso 0.79 calc PR D 1 H44C H 0.1351 0.5686 0.4568 0.269 Uiso 0.79 calc PR D 1 C42K C 0.1105(3) 0.5951(2) 0.4137(5) 0.231(6) Uani 0.21 d PRD D 2 H42D H 0.0913 0.6179 0.4167 0.346 Uiso 0.21 calc PR D 2 H42E H 0.1369 0.5876 0.4853 0.346 Uiso 0.21 calc PR D 2 H42F H 0.0716 0.5792 0.3824 0.346 Uiso 0.21 calc PR D 2 C43K C 0.1309(19) 0.6219(8) 0.259(2) 0.221(5) Uani 0.21 d PD D 2 H43D H 0.1198 0.6109 0.1893 0.332 Uiso 0.21 calc PR D 2 H43E H 0.1654 0.6401 0.2634 0.332 Uiso 0.21 calc PR D 2 H43F H 0.0875 0.6314 0.2676 0.332 Uiso 0.21 calc PR D 2 C44K C 0.1664(17) 0.5578(4) 0.325(3) 0.179(4) Uani 0.21 d PD D 2 H44D H 0.1196 0.5493 0.2834 0.269 Uiso 0.21 calc PR D 2 H44E H 0.1823 0.5459 0.3929 0.269 Uiso 0.21 calc PR D 2 H44F H 0.2003 0.5538 0.2861 0.269 Uiso 0.21 calc PR D 2 C45 C 0.0347(2) 0.42552(12) 0.0470(3) 0.0781(11) Uani 1 d . . . C46 C 0.0218(2) 0.39327(12) 0.0051(3) 0.0783(11) Uani 1 d . . . C47 C 0.0571(2) 0.38346(11) -0.0650(3) 0.0914(13) Uani 1 d D . . H47 H 0.0482 0.3613 -0.0947 0.110 Uiso 1 calc R . . C48 C 0.1050(2) 0.40419(12) -0.0948(3) 0.0911(13) Uani 1 d D . . C49 C 0.1168(2) 0.43531(12) -0.0471(3) 0.0934(13) Uani 1 d D . . H49 H 0.1502 0.4498 -0.0634 0.112 Uiso 1 calc R . . C50 C 0.0835(2) 0.44724(11) 0.0237(3) 0.0820(12) Uani 1 d . . . C51 C 0.1016(2) 0.48153(10) 0.0741(3) 0.0937(12) Uani 1 d . . . H51A H 0.0587 0.4912 0.0864 0.112 Uiso 1 calc R . . H51B H 0.1150 0.4968 0.0242 0.112 Uiso 1 calc R . . C52 C 0.1493(18) 0.3911(8) -0.161(3) 0.122(3) Uani 0.30 d PD E 1 C53 C 0.136(3) 0.3524(8) -0.180(4) 0.182(11) Uani 0.30 d PD E 1 H53A H 0.1517 0.3405 -0.1117 0.273 Uiso 0.30 calc PR E 1 H53B H 0.1625 0.3439 -0.2255 0.273 Uiso 0.30 calc PR E 1 H53C H 0.0852 0.3483 -0.2136 0.273 Uiso 0.30 calc PR E 1 C54 C 0.134(2) 0.4127(12) -0.263(3) 0.186(11) Uani 0.30 d PD E 1 H54A H 0.0998 0.4008 -0.3213 0.279 Uiso 0.30 calc PR E 1 H54B H 0.1780 0.4164 -0.2795 0.279 Uiso 0.30 calc PR E 1 H54C H 0.1141 0.4347 -0.2514 0.279 Uiso 0.30 calc PR E 1 C55 C 0.2299(16) 0.3950(16) -0.105(4) 0.225(12) Uani 0.30 d PD E 1 H55A H 0.2445 0.4183 -0.1139 0.337 Uiso 0.30 calc PR E 1 H55B H 0.2561 0.3790 -0.1348 0.337 Uiso 0.30 calc PR E 1 H55C H 0.2400 0.3903 -0.0290 0.337 Uiso 0.30 calc PR E 1 C52A C 0.1405(17) 0.3949(8) -0.178(2) 0.122(3) Uani 0.30 d PD E 2 C53A C 0.127(3) 0.3576(8) -0.216(4) 0.182(11) Uani 0.30 d PD E 2 H53D H 0.1414 0.3424 -0.1543 0.273 Uiso 0.30 calc PR E 2 H53E H 0.1546 0.3524 -0.2632 0.273 Uiso 0.30 calc PR E 2 H53F H 0.0764 0.3544 -0.2531 0.273 Uiso 0.30 calc PR E 2 C54A C 0.107(3) 0.4181(12) -0.274(3) 0.186(11) Uani 0.30 d PD E 2 H54D H 0.0718 0.4330 -0.2590 0.279 Uiso 0.30 calc PR E 2 H54E H 0.0842 0.4041 -0.3361 0.279 Uiso 0.30 calc PR E 2 H54F H 0.1443 0.4320 -0.2879 0.279 Uiso 0.30 calc PR E 2 C55A C 0.2211(15) 0.4019(16) -0.138(4) 0.225(12) Uani 0.30 d PD E 2 H55D H 0.2391 0.4040 -0.1980 0.337 Uiso 0.30 calc PR E 2 H55E H 0.2452 0.3830 -0.0925 0.337 Uiso 0.30 calc PR E 2 H55F H 0.2301 0.4231 -0.0968 0.337 Uiso 0.30 calc PR E 2 C52B C 0.1333(17) 0.3908(9) -0.181(2) 0.122(3) Uani 0.20 d PD E 3 C53B C 0.0763(19) 0.3809(10) -0.285(2) 0.182(11) Uani 0.20 d PD E 3 H53G H 0.0397 0.3671 -0.2693 0.273 Uiso 0.20 calc PR E 3 H53H H 0.0982 0.3678 -0.3292 0.273 Uiso 0.20 calc PR E 3 H53I H 0.0547 0.4015 -0.3228 0.273 Uiso 0.20 calc PR E 3 C54B C 0.173(3) 0.4183(14) -0.223(3) 0.186(11) Uani 0.20 d PD E 3 H54G H 0.1757 0.4113 -0.2923 0.279 Uiso 0.20 calc PR E 3 H54H H 0.2204 0.4212 -0.1736 0.279 Uiso 0.20 calc PR E 3 H54I H 0.1466 0.4398 -0.2304 0.279 Uiso 0.20 calc PR E 3 C55B C 0.182(2) 0.3610(11) -0.129(4) 0.225(12) Uani 0.20 d PD E 3 H55G H 0.1562 0.3454 -0.0967 0.337 Uiso 0.20 calc PR E 3 H55H H 0.2240 0.3697 -0.0754 0.337 Uiso 0.20 calc PR E 3 H55I H 0.1964 0.3487 -0.1835 0.337 Uiso 0.20 calc PR E 3 C52C C 0.1286(19) 0.3954(9) -0.190(2) 0.122(3) Uani 0.20 d PD E 4 C53C C 0.068(2) 0.4016(9) -0.292(2) 0.182(11) Uani 0.20 d PD E 4 H53J H 0.0724 0.4247 -0.3177 0.273 Uiso 0.20 calc PR E 4 H53K H 0.0227 0.3991 -0.2790 0.273 Uiso 0.20 calc PR E 4 H53L H 0.0715 0.3851 -0.3455 0.273 Uiso 0.20 calc PR E 4 C54C C 0.189(3) 0.4198(14) -0.188(4) 0.186(11) Uani 0.20 d PD E 4 H54J H 0.1859 0.4402 -0.1476 0.279 Uiso 0.20 calc PR E 4 H54K H 0.1853 0.4263 -0.2609 0.279 Uiso 0.20 calc PR E 4 H54L H 0.2347 0.4085 -0.1556 0.279 Uiso 0.20 calc PR E 4 C55C C 0.151(3) 0.3578(11) -0.183(5) 0.225(12) Uani 0.20 d PD E 4 H55J H 0.2000 0.3561 -0.1841 0.337 Uiso 0.20 calc PR E 4 H55K H 0.1196 0.3454 -0.2432 0.337 Uiso 0.20 calc PR E 4 H55L H 0.1475 0.3479 -0.1170 0.337 Uiso 0.20 calc PR E 4 C56 C 0.1497(3) 0.47291(10) 0.2739(4) 0.0805(12) Uani 1 d . . . C57 C 0.1614(3) 0.48111(10) 0.1782(4) 0.0865(12) Uani 1 d . . . C58 C 0.2316(3) 0.48764(10) 0.1819(4) 0.0984(13) Uani 1 d . . . H58 H 0.2405 0.4931 0.1176 0.118 Uiso 1 calc R . . C59 C 0.2897(3) 0.48664(11) 0.2751(5) 0.0983(14) Uani 1 d D . . C60 C 0.2720(3) 0.47921(10) 0.3657(4) 0.0938(13) Uani 1 d . . . H60 H 0.3092 0.4788 0.4311 0.113 Uiso 1 calc R . . C61 C 0.2050(3) 0.47251(10) 0.3678(3) 0.0835(12) Uani 1 d . . . C62 C 0.1933(2) 0.46290(11) 0.4723(3) 0.0943(13) Uani 1 d . . . H62A H 0.2301 0.4740 0.5310 0.113 Uiso 1 calc R . . H62B H 0.1466 0.4718 0.4726 0.113 Uiso 1 calc R . . C63 C 0.3640(3) 0.49349(16) 0.2744(4) 0.1194(16) Uani 1 d D . . C64 C 0.4205(3) 0.49006(18) 0.3854(5) 0.184(3) Uani 1 d D F 1 H64A H 0.4101 0.5065 0.4341 0.276 Uiso 1 calc R F 1 H64B H 0.4677 0.4946 0.3797 0.276 Uiso 1 calc R F 1 H64C H 0.4191 0.4670 0.4124 0.276 Uiso 1 calc R F 1 C65 C 0.3871(3) 0.46814(14) 0.2025(4) 0.145(2) Uani 1 d D F 1 H65A H 0.3943 0.4456 0.2356 0.218 Uiso 1 calc R F 1 H65B H 0.4316 0.4759 0.1927 0.218 Uiso 1 calc R F 1 H65C H 0.3503 0.4668 0.1337 0.218 Uiso 1 calc R F 1 C66 C 0.3688(3) 0.52897(17) 0.2354(6) 0.216(4) Uani 1 d D F 1 H66A H 0.3304 0.5327 0.1693 0.324 Uiso 1 calc R F 1 H66B H 0.4146 0.5320 0.2229 0.324 Uiso 1 calc R F 1 H66C H 0.3646 0.5454 0.2886 0.324 Uiso 1 calc R F 1 C67 C 0.1357(3) 0.40480(13) 0.4536(3) 0.0797(11) Uani 1 d . . . C68 C 0.1955(3) 0.42487(12) 0.4922(3) 0.0836(12) Uani 1 d . . . C69 C 0.2590(3) 0.40974(15) 0.5517(3) 0.0987(14) Uani 1 d . . . H69 H 0.2994 0.4239 0.5793 0.118 Uiso 1 calc R . . C70 C 0.2661(3) 0.37515(15) 0.5727(4) 0.1063(15) Uani 1 d D . . C71 C 0.2043(3) 0.35582(13) 0.5320(4) 0.1032(14) Uani 1 d . . . H71 H 0.2068 0.3320 0.5453 0.124 Uiso 1 calc R . . C72 C 0.1399(3) 0.36952(13) 0.4737(3) 0.0822(12) Uani 1 d . . . C73 C 0.0761(2) 0.34696(10) 0.4305(3) 0.0852(12) Uani 1 d . . . H73A H 0.0338 0.3591 0.4366 0.102 Uiso 1 calc R . . H73B H 0.0826 0.3262 0.4748 0.102 Uiso 1 calc R . . C74 C 0.3359(3) 0.35915(19) 0.6356(6) 0.156(2) Uani 1 d D . . C75 C 0.3905(18) 0.3974(8) 0.647(7) 0.329(11) Uani 0.18 d PD G 1 H75A H 0.4164 0.3963 0.5953 0.494 Uiso 0.18 calc PR G 1 H75B H 0.4243 0.3987 0.7184 0.494 Uiso 0.18 calc PR G 1 H75C H 0.3600 0.4175 0.6335 0.494 Uiso 0.18 calc PR G 1 C76 C 0.363(2) 0.3420(13) 0.550(2) 0.195(4) Uani 0.18 d PD G 1 H76A H 0.4138 0.3366 0.5811 0.292 Uiso 0.18 calc PR G 1 H76B H 0.3570 0.3577 0.4907 0.292 Uiso 0.18 calc PR G 1 H76C H 0.3366 0.3211 0.5256 0.292 Uiso 0.18 calc PR G 1 C77 C 0.3199(19) 0.3372(12) 0.722(3) 0.260(6) Uani 0.18 d PD G 1 H77A H 0.3258 0.3131 0.7086 0.390 Uiso 0.18 calc PR G 1 H77B H 0.2710 0.3413 0.7216 0.390 Uiso 0.18 calc PR G 1 H77C H 0.3527 0.3434 0.7917 0.390 Uiso 0.18 calc PR G 1 C75K C 0.3966(5) 0.3747(3) 0.6055(15) 0.329(11) Uani 0.82 d PD G 2 H75D H 0.3851 0.3983 0.5832 0.494 Uiso 0.82 calc PR G 2 H75E H 0.4044 0.3617 0.5473 0.494 Uiso 0.82 calc PR G 2 H75F H 0.4398 0.3741 0.6666 0.494 Uiso 0.82 calc PR G 2 C76K C 0.3394(4) 0.3214(2) 0.6268(9) 0.195(4) Uani 0.82 d PD G 2 H76D H 0.3886 0.3138 0.6579 0.292 Uiso 0.82 calc PR G 2 H76E H 0.3223 0.3148 0.5521 0.292 Uiso 0.82 calc PR G 2 H76F H 0.3096 0.3108 0.6645 0.292 Uiso 0.82 calc PR G 2 C77K C 0.3538(6) 0.3696(3) 0.7487(8) 0.260(6) Uani 0.82 d PD G 2 H77D H 0.3207 0.3588 0.7803 0.390 Uiso 0.82 calc PR G 2 H77E H 0.3501 0.3944 0.7529 0.390 Uiso 0.82 calc PR G 2 H77F H 0.4023 0.3625 0.7870 0.390 Uiso 0.82 calc PR G 2 C78 C 0.0210(2) 0.35574(11) 0.2327(3) 0.0746(11) Uani 1 d . . . C79 C 0.0622(2) 0.33633(12) 0.3164(3) 0.0791(11) Uani 1 d . . . C80 C 0.0908(2) 0.30572(11) 0.2955(3) 0.0841(12) Uani 1 d . . . H80 H 0.1184 0.2924 0.3531 0.101 Uiso 1 calc R . . C81 C 0.0799(2) 0.29391(11) 0.1908(4) 0.0827(12) Uani 1 d D . . C82 C 0.0401(2) 0.31486(12) 0.1120(3) 0.0782(11) Uani 1 d . . . H82 H 0.0316 0.3077 0.0410 0.094 Uiso 1 calc R . . C83 C 0.0116(2) 0.34541(11) 0.1282(3) 0.0746(11) Uani 1 d . . . C84 C -0.0274(2) 0.36857(11) 0.0362(3) 0.0905(12) Uani 1 d . . . H84A H -0.0520 0.3543 -0.0257 0.109 Uiso 1 calc R . . H84B H -0.0639 0.3817 0.0562 0.109 Uiso 1 calc R . . C85 C 0.1096(3) 0.25987(13) 0.1698(4) 0.1093(15) Uani 1 d D . . C86 C 0.1255(4) 0.25978(15) 0.0662(5) 0.212(3) Uani 1 d D H 1 H86A H 0.0810 0.2611 0.0077 0.317 Uiso 1 calc R H 1 H86B H 0.1506 0.2388 0.0602 0.317 Uiso 1 calc R H 1 H86C H 0.1552 0.2794 0.0634 0.317 Uiso 1 calc R H 1 C87 C 0.0530(4) 0.23280(13) 0.1579(6) 0.213(3) Uani 1 d D H 1 H87A H 0.0512 0.2261 0.2279 0.319 Uiso 1 calc R H 1 H87B H 0.0645 0.2129 0.1218 0.319 Uiso 1 calc R H 1 H87C H 0.0068 0.2419 0.1161 0.319 Uiso 1 calc R H 1 C88 C 0.1746(4) 0.24993(19) 0.2563(6) 0.261(5) Uani 1 d D H 1 H88A H 0.2081 0.2690 0.2723 0.391 Uiso 1 calc R H 1 H88B H 0.1967 0.2303 0.2338 0.391 Uiso 1 calc R H 1 H88C H 0.1618 0.2440 0.3195 0.391 Uiso 1 calc R H 1 N1A N 0.1367(3) 0.57924(16) 0.7882(4) 0.1695(15) Uani 1 d D I 1 H1A1 H 0.1375 0.5954 0.7428 0.203 Uiso 1 calc R I 1 H1A2 H 0.1105 0.5610 0.7667 0.203 Uiso 1 calc R I 1 C2A C 0.1763(5) 0.58256(18) 0.8928(8) 0.211(4) Uani 1 d D I 1 H2A1 H 0.2092 0.5630 0.9125 0.253 Uiso 1 calc R I 1 H2A2 H 0.1439 0.5813 0.9363 0.253 Uiso 1 calc R I 1 C3A C 0.2169(5) 0.6135(2) 0.9188(5) 0.218(4) Uani 1 d D I 1 H3A1 H 0.2420 0.6123 0.9957 0.262 Uiso 1 calc R I 1 H3A2 H 0.1818 0.6321 0.9091 0.262 Uiso 1 calc R I 1 C4A C 0.2701(3) 0.6258(2) 0.8700(7) 0.198(3) Uani 1 d D I 1 H4A1 H 0.2856 0.6484 0.9013 0.238 Uiso 1 calc R I 1 H4A2 H 0.3117 0.6106 0.8961 0.238 Uiso 1 calc R I 1 C5A C 0.2579(4) 0.62938(14) 0.7588(7) 0.168(3) Uani 1 d D I 1 H5A1 H 0.2225 0.6477 0.7324 0.202 Uiso 1 calc R I 1 H5A2 H 0.3026 0.6370 0.7477 0.202 Uiso 1 calc R I 1 N6A N 0.2348(2) 0.60121(15) 0.6986(4) 0.1695(15) Uani 1 d D I 1 H6A1 H 0.2282 0.5821 0.7285 0.203 Uiso 1 calc R I 1 H6A2 H 0.2266 0.6021 0.6297 0.203 Uiso 1 calc R I 1 N1B N 0.375(2) 0.3698(8) 0.239(3) 0.271(7) Uani 0.50 d PD J 1 H1B1 H 0.3516 0.3881 0.2483 0.325 Uiso 0.50 calc PR J 1 H1B2 H 0.4107 0.3716 0.2146 0.325 Uiso 0.50 calc PR J 1 C2B C 0.3525(11) 0.3364(5) 0.2653(18) 0.263(9) Uani 0.50 d PD J 1 H2B1 H 0.3406 0.3220 0.2011 0.315 Uiso 0.50 calc PR J 1 H2B2 H 0.3931 0.3256 0.3190 0.315 Uiso 0.50 calc PR J 1 C3B C 0.2941(9) 0.3368(5) 0.3039(14) 0.298(8) Uani 0.50 d PD J 1 H3B1 H 0.3139 0.3313 0.3800 0.358 Uiso 0.50 calc PR J 1 H3B2 H 0.2650 0.3169 0.2708 0.358 Uiso 0.50 calc PR J 1 C4B C 0.2419(9) 0.3650(5) 0.2980(12) 0.210(6) Uani 0.50 d PD J 1 H4B1 H 0.2069 0.3571 0.3322 0.252 Uiso 0.50 calc PR J 1 H4B2 H 0.2677 0.3845 0.3398 0.252 Uiso 0.50 calc PR J 1 C5B C 0.2032(10) 0.3771(6) 0.1918(13) 0.163(6) Uani 0.50 d PD J 1 H5B1 H 0.1977 0.3591 0.1378 0.195 Uiso 0.50 calc PR J 1 H5B2 H 0.1561 0.3865 0.1879 0.195 Uiso 0.50 calc PR J 1 N6B N 0.2516(7) 0.4033(3) 0.1825(10) 0.193(4) Uani 0.50 d PD J 1 H6B1 H 0.2907 0.4070 0.2349 0.232 Uiso 0.50 calc PR J 1 H6B2 H 0.2421 0.4155 0.1245 0.232 Uiso 0.50 calc PR J 1 N1E N 0.371(2) 0.3577(7) 0.262(2) 0.271(7) Uani 0.50 d PD K 2 H1E1 H 0.3503 0.3459 0.2999 0.325 Uiso 0.50 calc PR K 2 H1E2 H 0.4127 0.3674 0.2929 0.325 Uiso 0.50 calc PR K 2 C2E C 0.3372(12) 0.3613(6) 0.1455(16) 0.263(9) Uani 0.50 d PD K 2 H2E1 H 0.3672 0.3514 0.1056 0.315 Uiso 0.50 calc PR K 2 H2E2 H 0.3271 0.3854 0.1249 0.315 Uiso 0.50 calc PR K 2 C3E C 0.2680(10) 0.3406(5) 0.1280(14) 0.298(8) Uani 0.50 d PD K 2 H3E1 H 0.2528 0.3318 0.0546 0.358 Uiso 0.50 calc PR K 2 H3E2 H 0.2786 0.3207 0.1761 0.358 Uiso 0.50 calc PR K 2 C4E C 0.2116(8) 0.3585(5) 0.1443(13) 0.210(6) Uani 0.50 d PD K 2 H4E1 H 0.1704 0.3429 0.1233 0.252 Uiso 0.50 calc PR K 2 H4E2 H 0.2006 0.3772 0.0921 0.252 Uiso 0.50 calc PR K 2 C5E C 0.2120(10) 0.3737(6) 0.2457(12) 0.163(6) Uani 0.50 d PD K 2 H5E1 H 0.1671 0.3864 0.2339 0.195 Uiso 0.50 calc PR K 2 H5E2 H 0.2123 0.3550 0.2956 0.195 Uiso 0.50 calc PR K 2 N6E N 0.2697(6) 0.3963(3) 0.2959(11) 0.193(4) Uani 0.50 d PD K 2 H6E1 H 0.3026 0.4004 0.2660 0.232 Uiso 0.50 calc PR K 2 H6E2 H 0.2721 0.4059 0.3566 0.232 Uiso 0.50 calc PR K 2 N1C N 0.080(5) 0.508(2) 0.749(3) 0.167(8) Uani 0.50 d PD . 1 C2C C 0.0548(17) 0.5204(9) 0.637(3) 0.135(4) Uani 0.50 d PD . 1 C3C C 0.016(3) 0.4919(17) 0.566(4) 0.162(9) Uani 0.50 d PD . 1 C4C C -0.005(3) 0.5007(17) 0.453(4) 0.162(9) Uani 0.50 d PD . 1 C5C C -0.0708(16) 0.4809(9) 0.390(3) 0.135(4) Uani 0.50 d PD . 1 N6C N -0.076(5) 0.484(2) 0.276(3) 0.167(8) Uani 0.50 d PD . 1 N1D N 0.4342(5) 0.2892(5) 0.2926(15) 0.669(12) Uani 1 d D L 1 H1D1 H 0.4255 0.2717 0.2491 0.803 Uiso 1 calc R L 1 H1D2 H 0.4388 0.3097 0.2689 0.803 Uiso 1 calc R L 1 C2D C 0.4406(9) 0.2844(4) 0.4004(10) 0.470(9) Uani 1 d D L 1 H2D1 H 0.4036 0.2966 0.4219 0.564 Uiso 1 calc R L 1 H2D2 H 0.4883 0.2903 0.4483 0.564 Uiso 1 calc R L 1 C3D C 0.4282(6) 0.2475(3) 0.3898(16) 0.65(3) Uani 1 d D L 1 H3D1 H 0.4155 0.2417 0.3138 0.776 Uiso 1 calc R L 1 H3D2 H 0.4736 0.2359 0.4261 0.776 Uiso 1 calc R L 1 C4D C 0.3763(4) 0.2341(4) 0.4288(9) 0.363(9) Uani 1 d D L 1 H4D1 H 0.3841 0.2102 0.4111 0.436 Uiso 1 calc R L 1 H4D2 H 0.3361 0.2415 0.3676 0.436 Uiso 1 calc R L 1 C5D C 0.3304(9) 0.2248(4) 0.4966(10) 0.470(9) Uani 1 d D L 1 H5D1 H 0.3332 0.2435 0.5476 0.564 Uiso 1 calc R L 1 H5D2 H 0.2805 0.2234 0.4505 0.564 Uiso 1 calc R L 1 N6D N 0.3461(4) 0.1968(2) 0.5485(8) 0.669(12) Uani 1 d D L 1 H6D1 H 0.3817 0.1843 0.5432 0.040 Uiso 1 calc R L 1 H6D2 H 0.3212 0.1901 0.5893 0.040 Uiso 1 calc R L 1 H1C1 H 0.0612 0.5003 0.7543 0.040 Uiso 0.50 d PR L 1 H1C2 H 0.1182 0.5278 0.7820 0.040 Uiso 0.50 d PR L 1 H2C1 H 0.1155 0.5193 0.6001 0.040 Uiso 0.50 d PR L 1 H2C2 H 0.0567 0.5471 0.6036 0.040 Uiso 0.50 d PR L 1 H3C1 H -0.0256 0.4989 0.5934 0.040 Uiso 0.50 d PR L 1 H3C2 H 0.0322 0.4752 0.5656 0.040 Uiso 0.50 d PR L 1 H4C1 H -0.9420 0.5317 0.4407 0.040 Uiso 0.50 d PR L 1 H4C2 H 0.0274 0.5159 0.4205 0.040 Uiso 0.50 d PR L 1 H5C1 H -0.9314 0.4603 0.4000 0.040 Uiso 0.50 d PR L 1 H5C2 H -0.1024 0.4798 0.4012 0.040 Uiso 0.50 d PR L 1 H6C1 H -0.0563 0.5100 0.2506 0.040 Uiso 0.50 d PR L 1 H6C2 H -0.0984 0.4771 0.2195 0.040 Uiso 0.50 d PR L 1 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 0.123(2) 0.080(2) 0.088(2) -0.0152(16) 0.0456(18) -0.0058(17) O2 0.0941(19) 0.0643(16) 0.0901(19) 0.0021(14) 0.0426(16) 0.0044(14) O3 0.102(2) 0.097(2) 0.120(2) -0.0130(17) 0.0668(18) -0.0093(17) O4 0.147(3) 0.080(2) 0.093(2) -0.0105(17) 0.033(2) -0.012(2) O5 0.120(2) 0.103(2) 0.099(2) -0.0065(17) 0.0460(19) -0.0026(18) O6 0.110(2) 0.144(3) 0.077(2) -0.0146(18) 0.0286(18) 0.006(2) O7 0.092(2) 0.088(2) 0.078(2) -0.0081(15) 0.0173(16) 0.0031(17) O8 0.097(2) 0.105(2) 0.078(2) -0.0044(17) 0.0137(16) 0.0256(17) C1 0.105(3) 0.058(3) 0.072(3) -0.013(3) 0.030(3) 0.013(2) C2 0.123(4) 0.063(3) 0.066(3) -0.012(3) 0.027(3) 0.019(3) C3 0.132(4) 0.055(3) 0.064(3) -0.014(2) 0.000(3) 0.012(3) C4 0.118(3) 0.063(3) 0.062(3) -0.003(3) 0.011(3) 0.007(3) C5 0.119(3) 0.053(3) 0.057(3) -0.004(2) 0.010(2) 0.009(2) C6 0.084(3) 0.060(3) 0.063(3) -0.008(2) 0.014(2) 0.015(2) C7 0.084(3) 0.069(3) 0.062(3) -0.009(2) 0.015(2) 0.011(2) C8 0.139(4) 0.067(3) 0.087(4) -0.017(3) 0.012(3) -0.016(3) C9 0.190(11) 0.085(9) 0.127(8) 0.047(6) 0.002(7) -0.008(6) C10 0.99(5) 0.119(8) 0.057(10) -0.022(8) 0.117(19) -0.163(16) C11 0.136(6) 0.102(6) 0.129(6) 0.000(5) 0.023(6) -0.040(5) C9K 0.190(11) 0.085(9) 0.127(8) 0.047(6) 0.002(7) -0.008(6) C10K 0.99(5) 0.119(8) 0.057(10) -0.022(8) 0.117(19) -0.163(16) C11K 0.136(6) 0.102(6) 0.129(6) 0.000(5) 0.023(6) -0.040(5) C12 0.064(2) 0.060(3) 0.068(3) -0.006(2) 0.021(2) -0.004(2) C13 0.066(2) 0.061(3) 0.060(3) -0.012(2) 0.008(2) 0.002(2) C14 0.094(3) 0.057(3) 0.061(3) -0.006(2) 0.012(2) -0.010(2) C15 0.084(3) 0.067(3) 0.074(3) -0.017(2) 0.031(2) -0.001(2) C16 0.079(3) 0.057(3) 0.078(3) -0.013(2) 0.027(2) 0.001(2) C17 0.060(2) 0.056(2) 0.068(3) -0.012(2) 0.018(2) 0.000(2) C18 0.076(3) 0.055(2) 0.079(3) -0.009(2) 0.018(2) -0.003(2) C19 0.114(4) 0.092(3) 0.084(3) -0.010(3) 0.051(3) 0.000(3) C20 0.147(4) 0.129(4) 0.092(4) -0.038(3) 0.044(3) -0.002(3) C21 0.219(6) 0.097(4) 0.136(5) 0.000(3) 0.114(4) -0.017(4) C22 0.124(4) 0.164(5) 0.119(4) 0.000(3) 0.066(3) 0.001(4) C23 0.087(3) 0.045(2) 0.096(4) 0.006(2) 0.048(3) -0.006(2) C24 0.065(3) 0.052(2) 0.072(3) -0.002(2) 0.021(2) -0.004(2) C25 0.080(3) 0.066(3) 0.075(3) -0.005(2) 0.030(3) 0.003(2) C26 0.076(3) 0.075(3) 0.095(4) 0.003(3) 0.023(3) 0.004(2) C27 0.095(4) 0.060(3) 0.081(4) 0.000(2) 0.011(3) -0.003(2) C28 0.107(4) 0.047(2) 0.074(3) 0.005(2) 0.022(3) -0.004(2) C29 0.160(4) 0.071(3) 0.061(3) 0.015(2) 0.038(3) 0.014(3) C30 0.058(3) 0.110(4) 0.150(5) -0.004(4) 0.026(3) 0.003(3) C31 0.097(4) 0.299(9) 0.207(7) 0.013(6) 0.085(5) 0.026(5) C32 0.119(5) 0.123(5) 0.558(15) 0.051(7) 0.152(7) 0.053(4) C33 0.081(4) 0.281(9) 0.257(8) -0.082(7) 0.031(4) -0.042(5) C34 0.140(4) 0.068(3) 0.052(3) 0.002(3) 0.039(3) -0.002(3) C35 0.136(4) 0.061(3) 0.053(3) 0.006(2) 0.033(3) 0.000(3) C36 0.146(4) 0.068(3) 0.071(3) 0.015(3) 0.038(3) 0.004(3) C37 0.149(5) 0.081(4) 0.068(3) 0.007(3) 0.024(3) -0.011(4) C38 0.145(4) 0.066(3) 0.070(3) 0.013(3) 0.036(3) 0.001(4) C39 0.138(4) 0.063(3) 0.049(3) 0.003(2) 0.034(3) 0.007(3) C40 0.161(4) 0.083(3) 0.066(3) -0.012(3) 0.046(3) 0.012(3) C41 0.159(6) 0.104(4) 0.133(5) 0.003(4) 0.025(5) -0.017(4) C42 0.169(8) 0.136(7) 0.305(16) 0.021(8) -0.048(8) -0.001(6) C43 0.237(10) 0.297(12) 0.116(6) -0.101(7) 0.033(6) -0.106(9) C44 0.186(8) 0.164(7) 0.171(9) 0.032(6) 0.032(6) -0.070(6) C42K 0.169(8) 0.136(7) 0.305(16) 0.021(8) -0.048(8) -0.001(6) C43K 0.237(10) 0.297(12) 0.116(6) -0.101(7) 0.033(6) -0.106(9) C44K 0.186(8) 0.164(7) 0.171(9) 0.032(6) 0.032(6) -0.070(6) C45 0.087(3) 0.086(3) 0.057(3) 0.006(3) 0.016(2) 0.015(3) C46 0.088(3) 0.080(3) 0.061(3) 0.000(2) 0.014(2) 0.001(3) C47 0.116(4) 0.080(3) 0.069(3) -0.007(2) 0.016(3) 0.000(3) C48 0.109(3) 0.083(3) 0.086(3) -0.007(3) 0.038(3) -0.011(3) C49 0.121(4) 0.082(3) 0.075(3) -0.004(3) 0.027(3) -0.016(3) C50 0.109(3) 0.073(3) 0.058(3) 0.004(2) 0.017(3) 0.001(3) C51 0.123(4) 0.082(3) 0.071(3) 0.004(3) 0.023(3) 0.002(3) C52 0.164(8) 0.099(6) 0.126(7) 0.001(6) 0.078(6) -0.001(6) C53 0.31(2) 0.084(10) 0.24(2) -0.077(13) 0.21(2) -0.056(12) C54 0.31(4) 0.148(13) 0.160(16) -0.042(12) 0.16(2) -0.068(17) C55 0.258(17) 0.162(17) 0.36(3) -0.06(2) 0.24(2) -0.054(13) C52A 0.164(8) 0.099(6) 0.126(7) 0.001(6) 0.078(6) -0.001(6) C53A 0.31(2) 0.084(10) 0.24(2) -0.077(13) 0.21(2) -0.056(12) C54A 0.31(4) 0.148(13) 0.160(16) -0.042(12) 0.16(2) -0.068(17) C55A 0.258(17) 0.162(17) 0.36(3) -0.06(2) 0.24(2) -0.054(13) C52B 0.164(8) 0.099(6) 0.126(7) 0.001(6) 0.078(6) -0.001(6) C53B 0.31(2) 0.084(10) 0.24(2) -0.077(13) 0.21(2) -0.056(12) C54B 0.31(4) 0.148(13) 0.160(16) -0.042(12) 0.16(2) -0.068(17) C55B 0.258(17) 0.162(17) 0.36(3) -0.06(2) 0.24(2) -0.054(13) C52C 0.164(8) 0.099(6) 0.126(7) 0.001(6) 0.078(6) -0.001(6) C53C 0.31(2) 0.084(10) 0.24(2) -0.077(13) 0.21(2) -0.056(12) C54C 0.31(4) 0.148(13) 0.160(16) -0.042(12) 0.16(2) -0.068(17) C55C 0.258(17) 0.162(17) 0.36(3) -0.06(2) 0.24(2) -0.054(13) C56 0.088(3) 0.076(3) 0.081(4) -0.019(3) 0.032(3) 0.008(3) C57 0.120(4) 0.070(3) 0.067(3) -0.010(2) 0.025(3) -0.003(3) C58 0.125(4) 0.093(3) 0.084(4) -0.018(3) 0.042(4) -0.015(3) C59 0.106(4) 0.104(4) 0.090(4) -0.034(3) 0.037(4) -0.026(3) C60 0.115(4) 0.083(3) 0.077(4) -0.021(2) 0.022(3) -0.009(3) C61 0.100(4) 0.088(3) 0.060(3) -0.022(2) 0.020(3) -0.005(3) C62 0.114(3) 0.095(4) 0.073(3) -0.024(3) 0.027(3) -0.002(3) C63 0.099(4) 0.150(5) 0.102(4) -0.023(4) 0.022(3) -0.028(4) C64 0.115(4) 0.286(8) 0.149(6) -0.070(5) 0.038(4) -0.053(5) C65 0.135(4) 0.177(5) 0.127(5) -0.043(4) 0.047(4) 0.005(4) C66 0.188(7) 0.136(6) 0.362(12) 0.002(6) 0.140(7) -0.036(5) C67 0.095(4) 0.096(4) 0.051(3) -0.008(3) 0.027(3) 0.009(3) C68 0.098(4) 0.090(4) 0.059(3) -0.009(3) 0.020(3) 0.004(3) C69 0.100(4) 0.117(4) 0.074(3) -0.026(3) 0.019(3) 0.001(3) C70 0.107(4) 0.106(4) 0.093(4) -0.018(3) 0.012(3) 0.026(4) C71 0.119(4) 0.105(4) 0.074(3) -0.014(3) 0.013(3) 0.020(4) C72 0.102(4) 0.087(4) 0.059(3) -0.002(3) 0.028(3) 0.004(3) C73 0.101(3) 0.090(3) 0.065(3) 0.006(2) 0.025(2) -0.001(3) C74 0.121(5) 0.159(6) 0.169(7) -0.040(5) 0.017(5) 0.038(5) C75 0.120(7) 0.217(13) 0.63(3) 0.120(19) 0.090(11) 0.070(8) C76 0.161(7) 0.149(8) 0.209(10) -0.024(6) -0.039(6) 0.087(6) C77 0.208(11) 0.268(13) 0.189(10) -0.094(9) -0.104(8) 0.113(9) C75K 0.120(7) 0.217(13) 0.63(3) 0.120(19) 0.090(11) 0.070(8) C76K 0.161(7) 0.149(8) 0.209(10) -0.024(6) -0.039(6) 0.087(6) C77K 0.208(11) 0.268(13) 0.189(10) -0.094(9) -0.104(8) 0.113(9) C78 0.079(3) 0.083(3) 0.062(3) 0.000(3) 0.023(2) 0.000(2) C79 0.092(3) 0.081(3) 0.069(3) -0.002(3) 0.031(3) 0.001(3) C80 0.090(3) 0.081(3) 0.078(3) 0.007(3) 0.022(3) -0.006(3) C81 0.086(3) 0.084(3) 0.079(4) -0.003(3) 0.027(3) -0.005(3) C82 0.082(3) 0.086(3) 0.065(3) -0.011(3) 0.022(2) -0.010(3) C83 0.071(3) 0.077(3) 0.070(3) -0.004(3) 0.014(2) -0.017(2) C84 0.094(3) 0.102(3) 0.066(3) -0.004(3) 0.012(2) -0.016(3) C85 0.136(4) 0.091(4) 0.101(4) -0.016(3) 0.037(3) 0.018(3) C86 0.343(10) 0.148(6) 0.199(7) -0.010(5) 0.164(7) 0.076(6) C87 0.232(7) 0.077(4) 0.368(11) -0.048(5) 0.150(7) -0.006(4) C88 0.214(7) 0.260(9) 0.227(8) -0.098(7) -0.049(6) 0.158(7) N1A 0.181(3) 0.208(4) 0.126(3) -0.028(3) 0.057(3) -0.032(3) C2A 0.233(9) 0.134(6) 0.359(12) 0.050(7) 0.226(9) 0.029(6) C3A 0.239(9) 0.324(12) 0.083(5) -0.002(6) 0.040(5) -0.090(8) C4A 0.122(5) 0.302(10) 0.162(7) -0.095(7) 0.032(5) -0.060(5) C5A 0.226(7) 0.083(4) 0.236(9) -0.002(5) 0.130(7) -0.027(4) N6A 0.181(3) 0.208(4) 0.126(3) -0.028(3) 0.057(3) -0.032(3) N1B 0.157(6) 0.13(2) 0.53(2) 0.072(16) 0.123(10) -0.045(13) C2B 0.264(18) 0.261(17) 0.342(19) 0.104(15) 0.209(17) 0.136(15) C3B 0.250(16) 0.46(2) 0.213(12) 0.093(14) 0.108(12) 0.079(17) C4B 0.139(10) 0.304(16) 0.214(15) -0.129(12) 0.093(10) -0.012(10) C5B 0.069(6) 0.287(12) 0.103(18) 0.012(12) -0.015(10) 0.009(7) N6B 0.188(8) 0.165(7) 0.235(11) 0.032(9) 0.079(10) 0.008(6) N1E 0.157(6) 0.13(2) 0.53(2) 0.072(16) 0.123(10) -0.045(13) C2E 0.264(18) 0.261(17) 0.342(19) 0.104(15) 0.209(17) 0.136(15) C3E 0.250(16) 0.46(2) 0.213(12) 0.093(14) 0.108(12) 0.079(17) C4E 0.139(10) 0.304(16) 0.214(15) -0.129(12) 0.093(10) -0.012(10) C5E 0.069(6) 0.287(12) 0.103(18) 0.012(12) -0.015(10) 0.009(7) N6E 0.188(8) 0.165(7) 0.235(11) 0.032(9) 0.079(10) 0.008(6) N1C 0.198(18) 0.116(16) 0.192(14) -0.021(14) 0.067(15) -0.072(9) C2C 0.116(14) 0.181(8) 0.158(15) -0.022(10) 0.117(7) -0.025(9) C3C 0.182(13) 0.115(17) 0.247(15) -0.020(13) 0.149(12) -0.011(12) C4C 0.182(13) 0.115(17) 0.247(15) -0.020(13) 0.149(12) -0.011(12) C5C 0.116(14) 0.181(8) 0.158(15) -0.022(10) 0.117(7) -0.025(9) N6C 0.198(18) 0.116(16) 0.192(14) -0.021(14) 0.067(15) -0.072(9) N1D 0.206(7) 0.72(2) 1.16(4) 0.11(2) 0.332(13) -0.007(9) C2D 0.456(18) 0.69(2) 0.277(10) 0.154(12) 0.134(11) 0.269(18) C3D 0.234(14) 0.200(11) 1.19(6) 0.01(2) -0.24(2) 0.055(11) C4D 0.129(8) 0.66(3) 0.305(14) -0.015(14) 0.076(8) -0.009(11) C5D 0.456(18) 0.69(2) 0.277(10) 0.154(12) 0.134(11) 0.269(18) N6D 0.206(7) 0.72(2) 1.16(4) 0.11(2) 0.332(13) -0.007(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 C1 1.344(4) . ? O2 C12 1.359(4) . ? O3 C23 1.372(4) . ? O4 C34 1.369(5) . ? O5 C45 1.376(4) . ? O6 C56 1.345(4) . ? O7 C67 1.339(4) . ? O8 C78 1.367(4) . ? C1 C2 1.375(5) . ? C1 C6 1.418(5) . ? C2 C3 1.399(5) . ? C2 C40 1.529(5) . ? C3 C4 1.397(5) . ? C4 C5 1.382(5) . ? C4 C8 1.511(5) . ? C5 C6 1.399(5) . ? C6 C7 1.512(5) . ? C7 C13 1.523(4) . ? C8 C10 1.405(8) . ? C8 C11 1.448(7) . ? C8 C9 1.455(10) . ? C8 C9K 1.518(7) . ? C8 C10K 1.570(10) . ? C8 C11K 1.635(9) . ? C12 C17 1.387(4) . ? C12 C13 1.394(4) . ? C13 C14 1.412(5) . ? C14 C15 1.396(5) . ? C15 C16 1.386(5) . ? C15 C19 1.549(5) . ? C16 C17 1.383(4) . ? C17 C18 1.516(4) . ? C18 C24 1.521(4) . ? C19 C21 1.519(5) . ? C19 C22 1.535(5) . ? C19 C20 1.538(5) . ? C23 C28 1.390(5) . ? C23 C24 1.412(5) . ? C24 C25 1.370(4) . ? C25 C26 1.403(5) . ? C26 C27 1.372(5) . ? C26 C30 1.531(5) . ? C27 C28 1.392(5) . ? C28 C29 1.521(5) . ? C29 C35 1.509(5) . ? C30 C32 1.495(6) . ? C30 C33 1.504(6) . ? C30 C31 1.510(6) . ? C34 C39 1.374(5) . ? C34 C35 1.382(5) . ? C35 C36 1.383(5) . ? C36 C37 1.391(5) . ? C37 C38 1.396(6) . ? C37 C41 1.536(6) . ? C38 C39 1.365(5) . ? C39 C40 1.513(5) . ? C41 C42 1.499(8) . ? C41 C44 1.499(7) . ? C41 C43K 1.504(17) . ? C41 C44K 1.531(16) . ? C41 C42K 1.576(7) . ? C41 C43 1.579(7) . ? C45 C46 1.377(5) . ? C45 C50 1.395(5) . ? C46 C47 1.384(5) . ? C46 C84 1.523(5) . ? C47 C48 1.400(5) . ? C48 C49 1.365(5) . ? C48 C52C 1.515(19) . ? C48 C52B 1.521(19) . ? C48 C52 1.521(16) . ? C48 C52A 1.528(17) . ? C49 C50 1.390(5) . ? C50 C51 1.499(5) . ? C51 C57 1.519(5) . ? C52 C55 1.548(19) . ? C52 C54 1.540(18) . ? C52 C53 1.551(18) . ? C52A C55A 1.546(18) . ? C52A C54A 1.544(18) . ? C52A C53A 1.545(18) . ? C52B C55B 1.538(19) . ? C52B C54B 1.535(19) . ? C52B C53B 1.540(19) . ? C52C C54C 1.53(2) . ? C52C C53C 1.53(2) . ? C52C C55C 1.539(19) . ? C56 C61 1.383(5) . ? C56 C57 1.402(5) . ? C57 C58 1.402(5) . ? C58 C59 1.407(6) . ? C59 C60 1.388(6) . ? C59 C63 1.501(6) . ? C60 C61 1.363(5) . ? C61 C62 1.528(5) . ? C62 C68 1.516(5) . ? C63 C66 1.502(7) . ? C63 C65 1.546(6) . ? C63 C64 1.559(6) . ? C67 C68 1.385(5) . ? C67 C72 1.410(5) . ? C68 C69 1.395(5) . ? C69 C70 1.387(6) . ? C70 C71 1.400(6) . ? C70 C74 1.515(7) . ? C71 C72 1.381(5) . ? C72 C73 1.506(5) . ? C73 C79 1.515(5) . ? C74 C76K 1.491(8) . ? C74 C77K 1.492(9) . ? C74 C75K 1.511(11) . ? C74 C77 1.55(2) . ? C74 C76 1.555(19) . ? C74 C75 1.830(16) . ? C78 C79 1.388(5) . ? C78 C83 1.404(5) . ? C79 C80 1.395(5) . ? C80 C81 1.421(5) . ? C81 C82 1.374(5) . ? C81 C85 1.522(5) . ? C82 C83 1.372(5) . ? C83 C84 1.529(5) . ? C85 C88 1.490(6) . ? C85 C86 1.507(6) . ? C85 C87 1.518(6) . ? N1A C2A 1.375(9) . ? C2A C3A 1.441(8) . ? C3A C4A 1.482(8) . ? C4A C5A 1.431(8) . ? C5A N6A 1.360(6) . ? N1B C2B 1.458(18) . ? C2B C3B 1.407(14) . ? C3B C4B 1.503(15) . ? C4B C5B 1.463(16) . ? C5B N6B 1.437(17) . ? N1E C2E 1.49(2) . ? C2E C3E 1.550(17) . ? C3E C4E 1.394(15) . ? C4E C5E 1.475(16) . ? C5E N6E 1.438(16) . ? N1C N6C 0.44(12) 3_566 ? N1C C2C 1.49(2) . ? N1C C5C 1.85(6) 3_566 ? C2C C5C 0.56(2) 3_566 ? C2C N6C 1.11(7) 3_566 ? C2C C3C 1.52(2) . ? C2C C4C 1.54(8) 3_566 ? C3C C4C 0.40(15) 3_566 ? C3C C4C 1.482(11) . ? C3C C5C 1.51(7) 3_566 ? C3C C3C 1.80(12) 3_566 ? C4C C3C 0.40(15) 3_566 ? C4C C4C 1.22(11) 3_566 ? C4C C2C 1.54(8) 3_566 ? C4C C5C 1.52(2) . ? C5C C2C 0.56(2) 3_566 ? C5C N6C 1.50(2) . ? C5C C3C 1.51(7) 3_566 ? C5C N1C 1.85(6) 3_566 ? N6C N1C 0.44(12) 3_566 ? N6C C2C 1.11(7) 3_566 ? N1D C2D 1.414(15) . ? C2D C3D 1.470(15) . ? C3D C4D 1.395(16) . ? C4D C5D 1.512(13) . ? C5D N6D 1.286(13) . ? 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 O1 C1 C2 119.4(4) . . ? O1 C1 C6 120.2(4) . . ? C2 C1 C6 120.3(4) . . ? C1 C2 C3 118.9(4) . . ? C1 C2 C40 121.8(4) . . ? C3 C2 C40 119.3(4) . . ? C4 C3 C2 122.9(4) . . ? C5 C4 C3 116.7(4) . . ? C5 C4 C8 121.6(4) . . ? C3 C4 C8 121.6(4) . . ? C4 C5 C6 122.9(4) . . ? C5 C6 C1 118.3(4) . . ? C5 C6 C7 121.1(4) . . ? C1 C6 C7 120.5(4) . . ? C6 C7 C13 116.7(3) . . ? C10 C8 C11 91.7(4) . . ? C10 C8 C9 103.1(6) . . ? C11 C8 C9 127.3(9) . . ? C10 C8 C4 111.4(5) . . ? C11 C8 C4 109.4(5) . . ? C9 C8 C4 111.2(7) . . ? C10 C8 C9K 61.1(3) . . ? C11 C8 C9K 134.7(6) . . ? C9 C8 C9K 43.7(6) . . ? C4 C8 C9K 114.0(6) . . ? C10 C8 C10K 45.5(10) . . ? C11 C8 C10K 47.2(11) . . ? C9 C8 C10K 133.6(8) . . ? C4 C8 C10K 112.4(7) . . ? C9K C8 C10K 102.6(8) . . ? C10 C8 C11K 137.3(5) . . ? C11 C8 C11K 72.6(5) . . ? C9 C8 C11K 62.3(6) . . ? C4 C8 C11K 111.3(4) . . ? C9K C8 C11K 102.2(6) . . ? C10K C8 C11K 113.8(11) . . ? O2 C12 C17 119.2(3) . . ? O2 C12 C13 119.4(3) . . ? C17 C12 C13 121.3(3) . . ? C12 C13 C14 117.5(3) . . ? C12 C13 C7 122.3(3) . . ? C14 C13 C7 120.3(4) . . ? C15 C14 C13 122.5(4) . . ? C16 C15 C14 117.0(3) . . ? C16 C15 C19 120.4(4) . . ? C14 C15 C19 122.6(4) . . ? C17 C16 C15 122.7(3) . . ? C16 C17 C12 119.0(4) . . ? C16 C17 C18 120.6(3) . . ? C12 C17 C18 120.4(3) . . ? C17 C18 C24 112.7(3) . . ? C21 C19 C22 110.5(4) . . ? C21 C19 C20 108.2(4) . . ? C22 C19 C20 108.4(4) . . ? C21 C19 C15 111.9(3) . . ? C22 C19 C15 109.2(4) . . ? C20 C19 C15 108.6(3) . . ? O3 C23 C28 121.6(4) . . ? O3 C23 C24 117.6(4) . . ? C28 C23 C24 120.9(4) . . ? C25 C24 C23 118.6(4) . . ? C25 C24 C18 120.5(4) . . ? C23 C24 C18 120.9(4) . . ? C24 C25 C26 121.9(4) . . ? C27 C26 C25 117.6(4) . . ? C27 C26 C30 121.0(5) . . ? C25 C26 C30 121.4(4) . . ? C26 C27 C28 123.0(4) . . ? C23 C28 C27 117.8(4) . . ? C23 C28 C29 120.3(5) . . ? C27 C28 C29 121.9(4) . . ? C35 C29 C28 112.7(3) . . ? C32 C30 C33 110.3(5) . . ? C32 C30 C31 111.0(6) . . ? C33 C30 C31 105.5(5) . . ? C32 C30 C26 107.3(4) . . ? C33 C30 C26 111.9(4) . . ? C31 C30 C26 110.9(4) . . ? O4 C34 C39 119.6(5) . . ? O4 C34 C35 118.7(4) . . ? C39 C34 C35 121.6(5) . . ? C36 C35 C34 117.4(4) . . ? C36 C35 C29 120.7(5) . . ? C34 C35 C29 121.9(5) . . ? C35 C36 C37 123.1(5) . . ? C36 C37 C38 116.6(5) . . ? C36 C37 C41 121.6(5) . . ? C38 C37 C41 121.7(5) . . ? C39 C38 C37 121.8(4) . . ? C38 C39 C34 119.6(5) . . ? C38 C39 C40 119.0(4) . . ? C34 C39 C40 121.4(5) . . ? C39 C40 C2 114.0(3) . . ? C42 C41 C44 111.9(6) . . ? C42 C41 C43K 39.2(14) . . ? C44 C41 C43K 139.1(15) . . ? C42 C41 C44K 132.4(15) . . ? C44 C41 C44K 44.0(11) . . ? C43K C41 C44K 124.6(18) . . ? C42 C41 C37 113.9(6) . . ? C44 C41 C37 112.7(5) . . ? C43K C41 C37 107.2(15) . . ? C44K C41 C37 113.6(14) . . ? C42 C41 C42K 66.8(6) . . ? C44 C41 C42K 55.9(3) . . ? C43K C41 C42K 105.9(15) . . ? C44K C41 C42K 99.1(11) . . ? C37 C41 C42K 103.8(4) . . ? C42 C41 C43 108.2(7) . . ? C44 C41 C43 101.3(4) . . ? C43K C41 C43 74.4(14) . . ? C44K C41 C43 58.7(12) . . ? C37 C41 C43 107.9(5) . . ? C42K C41 C43 146.6(6) . . ? O5 C45 C46 119.6(4) . . ? O5 C45 C50 118.4(4) . . ? C46 C45 C50 121.9(4) . . ? C45 C46 C47 117.4(4) . . ? C45 C46 C84 122.1(4) . . ? C47 C46 C84 120.5(4) . . ? C46 C47 C48 124.0(4) . . ? C49 C48 C47 115.1(4) . . ? C49 C48 C52C 122.5(14) . . ? C47 C48 C52C 121.1(14) . . ? C49 C48 C52B 127.6(14) . . ? C47 C48 C52B 117.1(14) . . ? C52C C48 C52B 8(2) . . ? C49 C48 C52 121.8(14) . . ? C47 C48 C52 122.4(13) . . ? C52C C48 C52 19(2) . . ? C52B C48 C52 13(2) . . ? C49 C48 C52A 119.9(14) . . ? C47 C48 C52A 124.9(14) . . ? C52C C48 C52A 9(2) . . ? C52B C48 C52A 8(2) . . ? C52 C48 C52A 10(2) . . ? C48 C49 C50 124.6(4) . . ? C49 C50 C45 116.9(4) . . ? C49 C50 C51 120.6(4) . . ? C45 C50 C51 122.5(4) . . ? C50 C51 C57 114.1(3) . . ? C48 C52 C55 112(2) . . ? C48 C52 C54 109(2) . . ? C55 C52 C54 105(2) . . ? C48 C52 C53 108.7(18) . . ? C55 C52 C53 106(2) . . ? C54 C52 C53 115(2) . . ? C48 C52A C55A 112(2) . . ? C48 C52A C54A 106.5(19) . . ? C55A C52A C54A 108(2) . . ? C48 C52A C53A 112.9(19) . . ? C55A C52A C53A 110(2) . . ? C54A C52A C53A 108(2) . . ? C48 C52B C55B 105(2) . . ? C48 C52B C54B 112(2) . . ? C55B C52B C54B 112(2) . . ? C48 C52B C53B 115.2(19) . . ? C55B C52B C53B 113(2) . . ? C54B C52B C53B 99(2) . . ? C48 C52C C54C 107(2) . . ? C48 C52C C53C 110(2) . . ? C54C C52C C53C 108(2) . . ? C48 C52C C55C 109(2) . . ? C54C C52C C55C 113(3) . . ? C53C C52C C55C 110(2) . . ? O6 C56 C61 118.9(4) . . ? O6 C56 C57 120.0(5) . . ? C61 C56 C57 121.0(4) . . ? C56 C57 C58 117.0(4) . . ? C56 C57 C51 121.9(5) . . ? C58 C57 C51 121.1(4) . . ? C57 C58 C59 123.9(4) . . ? C60 C59 C58 114.4(5) . . ? C60 C59 C63 123.9(5) . . ? C58 C59 C63 121.7(5) . . ? C61 C60 C59 124.7(4) . . ? C60 C61 C56 119.0(4) . . ? C60 C61 C62 119.5(4) . . ? C56 C61 C62 121.5(5) . . ? C68 C62 C61 113.4(3) . . ? C59 C63 C66 109.7(5) . . ? C59 C63 C65 111.7(4) . . ? C66 C63 C65 108.8(5) . . ? C59 C63 C64 113.3(5) . . ? C66 C63 C64 107.7(5) . . ? C65 C63 C64 105.5(5) . . ? O7 C67 C68 119.0(5) . . ? O7 C67 C72 121.2(5) . . ? C68 C67 C72 119.8(4) . . ? C67 C68 C69 119.1(4) . . ? C67 C68 C62 121.5(5) . . ? C69 C68 C62 119.5(5) . . ? C70 C69 C68 123.3(5) . . ? C69 C70 C71 115.6(5) . . ? C69 C70 C74 122.4(6) . . ? C71 C70 C74 122.0(6) . . ? C72 C71 C70 123.5(5) . . ? C71 C72 C67 118.7(5) . . ? C71 C72 C73 120.4(5) . . ? C67 C72 C73 120.9(4) . . ? C72 C73 C79 114.5(3) . . ? C76K C74 C77K 110.5(7) . . ? C76K C74 C75K 108.7(7) . . ? C77K C74 C75K 101.4(9) . . ? C76K C74 C70 115.2(6) . . ? C77K C74 C70 109.4(5) . . ? C75K C74 C70 110.7(7) . . ? C76K C74 C77 62.1(19) . . ? C77K C74 C77 56.0(17) . . ? C75K C74 C77 141.9(15) . . ? C70 C74 C77 106.1(15) . . ? C76K C74 C76 58(2) . . ? C77K C74 C76 145.8(14) . . ? C75K C74 C76 60(2) . . ? C70 C74 C76 104.1(13) . . ? C77 C74 C76 120(3) . . ? C76K C74 C75 141.5(15) . . ? C77K C74 C75 75(3) . . ? C75K C74 C75 36(2) . . ? C70 C74 C75 97.0(14) . . ? C77 C74 C75 130(3) . . ? C76 C74 C75 95(2) . . ? O8 C78 C79 118.4(4) . . ? O8 C78 C83 121.6(4) . . ? C79 C78 C83 120.0(4) . . ? C78 C79 C80 119.3(4) . . ? C78 C79 C73 122.1(4) . . ? C80 C79 C73 118.6(4) . . ? C79 C80 C81 122.0(4) . . ? C82 C81 C80 115.4(4) . . ? C82 C81 C85 123.4(4) . . ? C80 C81 C85 121.2(4) . . ? C83 C82 C81 124.9(4) . . ? C82 C83 C78 118.3(4) . . ? C82 C83 C84 121.7(4) . . ? C78 C83 C84 119.9(4) . . ? C46 C84 C83 112.9(3) . . ? C88 C85 C86 109.2(5) . . ? C88 C85 C87 109.3(6) . . ? C86 C85 C87 105.1(5) . . ? C88 C85 C81 112.3(4) . . ? C86 C85 C81 111.9(4) . . ? C87 C85 C81 108.7(4) . . ? N1A C2A C3A 115.1(7) . . ? C2A C3A C4A 126.3(7) . . ? C5A C4A C3A 124.8(6) . . ? N6A C5A C4A 116.6(6) . . ? C3B C2B N1B 115(2) . . ? C2B C3B C4B 128.5(15) . . ? C5B C4B C3B 115.9(16) . . ? N6B C5B C4B 98.8(13) . . ? N1E C2E C3E 101.7(17) . . ? C4E C3E C2E 115.4(17) . . ? C3E C4E C5E 124.8(17) . . ? N6E C5E C4E 117.0(16) . . ? N6C N1C C2C 27(10) 3_566 . ? N6C N1C C5C 32(10) 3_566 3_566 ? C2C N1C C5C 14.6(18) . 3_566 ? C5C C2C N6C 124(10) 3_566 3_566 ? C5C C2C N1C 123(9) 3_566 . ? N6C C2C N1C 11(7) 3_566 . ? C5C C2C C3C 79(8) 3_566 . ? N6C C2C C3C 119(6) 3_566 . ? N1C C2C C3C 109(3) . . ? C5C C2C C4C 78(8) 3_566 3_566 ? N6C C2C C4C 132(6) 3_566 3_566 ? N1C C2C C4C 122(5) . 3_566 ? C3C C2C C4C 15(6) . 3_566 ? C4C C3C C4C 42(10) 3_566 . ? C4C C3C C5C 84(10) 3_566 3_566 ? C4C C3C C5C 99(3) . 3_566 ? C4C C3C C2C 86(10) 3_566 . ? C4C C3C C2C 113(2) . . ? C5C C3C C2C 21.3(11) 3_566 . ? C4C C3C C3C 34(10) 3_566 3_566 ? C4C C3C C3C 9(5) . 3_566 ? C5C C3C C3C 96(5) 3_566 3_566 ? C2C C3C C3C 108(5) . 3_566 ? C3C C4C C4C 125(10) 3_566 3_566 ? C3C C4C C3C 138(10) 3_566 . ? C4C C4C C3C 13(7) 3_566 . ? C3C C4C C2C 79(10) 3_566 3_566 ? C4C C4C C2C 130(7) 3_566 3_566 ? C3C C4C C2C 125(3) . 3_566 ? C3C C4C C5C 80(10) 3_566 . ? C4C C4C C5C 112(6) 3_566 . ? C3C C4C C5C 111(2) . . ? C2C C4C C5C 21.0(8) 3_566 . ? C2C C5C N6C 38(9) 3_566 . ? C2C C5C C3C 80(7) 3_566 3_566 ? N6C C5C C3C 98(4) . 3_566 ? C2C C5C C4C 81(8) 3_566 . ? N6C C5C C4C 107(2) . . ? C3C C5C C4C 15(6) 3_566 . ? C2C C5C N1C 42(7) 3_566 3_566 ? N6C C5C N1C 9(7) . 3_566 ? C3C C5C N1C 93(3) 3_566 3_566 ? C4C C5C N1C 103(4) . 3_566 ? N1C N6C C2C 142(10) 3_566 3_566 ? N1C N6C C5C 139(10) 3_566 . ? C2C N6C C5C 18(3) 3_566 . ? N1D C2D C3D 94.3(13) . . ? C4D C3D C2D 117.3(16) . . ? C3D C4D C5D 164.9(15) . . ? N6D C5D C4D 115.8(12) . . ? _diffrn_measured_fraction_theta_max 0.956 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.956 _refine_diff_density_max 0.387 _refine_diff_density_min -0.247 _refine_diff_density_rms 0.036