This journal is © The Owner Societies 2002 data_CAV11xDMA _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H157 N5 O13' _chemical_formula_weight 1541.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 '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' 'C' 'C' 0.0033 0.0016 '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 9.773(2) _cell_length_b 17.050(3) _cell_length_c 27.745(6) _cell_angle_alpha 78.31(3) _cell_angle_beta 89.92(3) _cell_angle_gamma 77.10(3) _cell_volume 4408.7(15) _cell_formula_units_Z 2 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 6000 _cell_measurement_theta_min 4 _cell_measurement_theta_max 45 _exptl_crystal_description prismatic _exptl_crystal_colour colourless _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas 'not mesured' _exptl_crystal_density_diffrn 1.161 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1696 _exptl_absorpt_coefficient_mu 0.08 _exptl_absorpt_correction_type - _exptl_absorpt_correction_T_min - _exptl_absorpt_correction_T_max - _exptl_absorpt_process_details - _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(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 KM4CCD _diffrn_measurement_method omega_scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number 1_frame _diffrn_standards_interval_count 50 _diffrn_standards_interval_time 1500_sec _diffrn_standards_decay_% 1% _diffrn_reflns_number 42505 _diffrn_reflns_av_R_equivalents 0.1538 _diffrn_reflns_av_sigmaI/netI 0.1087 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.40 _diffrn_reflns_theta_max 20.50 _reflns_number_total 8802 _reflns_number_gt 4500 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisCCD' _computing_cell_refinement 'CrysAlisRED' _computing_data_reduction 'CrysAlisRED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond' _computing_publication_material 'SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.2000P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8791 _refine_ls_number_parameters 1031 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1687 _refine_ls_R_factor_gt 0.1171 _refine_ls_wR_factor_ref 0.3412 _refine_ls_wR_factor_gt 0.2888 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.005 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 0.1466(5) 1.0899(3) 0.0827(2) 0.0445(14) Uani 1 1 d . . . H1O H 0.110(7) 1.121(4) 0.054(3) 0.04(2) Uiso 1 1 d . . . O3 O -0.3286(5) 1.0962(3) 0.1317(2) 0.0498(15) Uani 1 1 d . . . H3O H -0.350(7) 1.139(5) 0.105(3) 0.06(2) Uiso 1 1 d . . . O19 O -0.4081(5) 0.9475(3) 0.13705(18) 0.0509(14) Uani 1 1 d . . . H19O H -0.395(8) 1.007(5) 0.136(3) 0.09(3) Uiso 1 1 d . . . O21 O -0.2987(5) 0.6609(3) 0.18615(18) 0.0508(14) Uani 1 1 d . . . H21O H -0.30(2) 0.583(12) 0.188(7) 0.30(9) Uiso 1 1 d . . . O37 O -0.1096(6) 0.5170(4) 0.2303(2) 0.0525(16) Uani 1 1 d . . . H37O H -0.097(7) 0.476(4) 0.222(2) 0.04(2) Uiso 1 1 d . . . O39 O 0.3632(5) 0.5062(3) 0.1804(2) 0.0562(15) Uani 1 1 d . . . H39O H 0.4328 0.5200 0.1892 0.084 Uiso 1 1 calc R . . O55 O 0.3937(6) 0.6474(3) 0.11327(18) 0.0481(15) Uani 1 1 d . . . H55O H 0.408(14) 0.615(8) 0.134(5) 0.150 Uiso 1 1 d . . . O57 O 0.2769(5) 0.9340(3) 0.06460(18) 0.0466(14) Uani 1 1 d . . . H57O H 0.264(12) 0.991(7) 0.071(4) 0.14(5) Uiso 1 1 d . . . C1 C 0.0510(8) 1.0634(4) 0.1144(3) 0.0414(19) Uani 1 1 d . . . C2 C -0.0940(7) 1.0961(4) 0.1064(3) 0.0421(19) Uani 1 1 d . . . H2 H -0.1282 1.1376 0.0791 0.051 Uiso 1 1 calc R . . C3 C -0.1859(8) 1.0660(4) 0.1393(3) 0.048(2) Uani 1 1 d . . . C4 C -0.1378(8) 1.0044(4) 0.1812(3) 0.0389(19) Uani 1 1 d . . . C5 C 0.0068(8) 0.9739(4) 0.1872(3) 0.0407(19) Uani 1 1 d . . . H5 H 0.0402 0.9322 0.2145 0.049 Uiso 1 1 calc R . . C6 C 0.1044(7) 1.0005(4) 0.1560(3) 0.0377(18) Uani 1 1 d . . . C7 C 0.2627(7) 0.9617(4) 0.1649(2) 0.0365(18) Uani 1 1 d . . . H7 H 0.3107 0.9957 0.1410 0.044 Uiso 1 1 calc R . . C8 C 0.3170(8) 0.9649(4) 0.2158(3) 0.0430(19) Uani 1 1 d . . . H8A H 0.4093 0.9284 0.2228 0.052 Uiso 1 1 calc R . . H8B H 0.2548 0.9452 0.2403 0.052 Uiso 1 1 calc R . . C9 C 0.3268(7) 1.0523(4) 0.2202(2) 0.0400(19) Uani 1 1 d . . . H9A H 0.3931 1.0703 0.1968 0.048 Uiso 1 1 calc R . . H9B H 0.2357 1.0892 0.2107 0.048 Uiso 1 1 calc R . . C10 C 0.3715(8) 1.0608(4) 0.2707(3) 0.044(2) Uani 1 1 d . . . H10A H 0.4487 1.0147 0.2839 0.053 Uiso 1 1 calc R . . H10B H 0.4066 1.1105 0.2671 0.053 Uiso 1 1 calc R . . C11 C 0.2581(8) 1.0643(4) 0.3076(3) 0.047(2) Uani 1 1 d . . . H11A H 0.2290 1.0125 0.3135 0.056 Uiso 1 1 calc R . . H11B H 0.1776 1.1073 0.2932 0.056 Uiso 1 1 calc R . . C12 C 0.2999(7) 1.0806(4) 0.3573(2) 0.0375(18) Uani 1 1 d . . . H12B H 0.3759 1.0356 0.3730 0.045 Uiso 1 1 calc R . . H12A H 0.3349 1.1305 0.3515 0.045 Uiso 1 1 calc R . . C13 C 0.1790(7) 1.0896(4) 0.3924(2) 0.0380(18) Uani 1 1 d . . . H13A H 0.1022 1.1336 0.3763 0.046 Uiso 1 1 calc R . . H13B H 0.1456 1.0392 0.3988 0.046 Uiso 1 1 calc R . . C14 C 0.2172(7) 1.1076(4) 0.4411(3) 0.0408(19) Uani 1 1 d . . . H14A H 0.2932 1.0634 0.4575 0.049 Uiso 1 1 calc R . . H14B H 0.2511 1.1579 0.4349 0.049 Uiso 1 1 calc R . . C15 C 0.0961(7) 1.1169(4) 0.4748(3) 0.044(2) Uani 1 1 d . . . H15A H 0.0618 1.0668 0.4804 0.053 Uiso 1 1 calc R . . H15B H 0.0206 1.1613 0.4581 0.053 Uiso 1 1 calc R . . C16 C 0.1294(7) 1.1344(4) 0.5243(3) 0.045(2) Uani 1 1 d . . . H16A H 0.1648 1.1841 0.5188 0.054 Uiso 1 1 calc R . . H16B H 0.2036 1.0896 0.5413 0.054 Uiso 1 1 calc R . . C17 C 0.0056(7) 1.1447(4) 0.5571(3) 0.046(2) Uani 1 1 d . . . H17A H -0.0685 1.1896 0.5400 0.056 Uiso 1 1 calc R . . H17B H -0.0300 1.0950 0.5625 0.056 Uiso 1 1 calc R . . C18 C 0.0388(8) 1.1619(5) 0.6064(3) 0.054(2) Uani 1 1 d . . . H18A H 0.1118 1.1178 0.6238 0.081 Uiso 1 1 calc R . . H18B H -0.0439 1.1664 0.6253 0.081 Uiso 1 1 calc R . . H18C H 0.0696 1.2125 0.6016 0.081 Uiso 1 1 calc R . . C19 C -0.3363(7) 0.8809(4) 0.1717(3) 0.0424(19) Uani 1 1 d . . . C20 C -0.3524(7) 0.8054(4) 0.1649(3) 0.0405(19) Uani 1 1 d . . . H20 H -0.4103 0.8024 0.1391 0.049 Uiso 1 1 calc R . . C21 C -0.2819(7) 0.7337(4) 0.1969(3) 0.0390(19) Uani 1 1 d . . . C22 C -0.1998(7) 0.7373(4) 0.2370(3) 0.0434(19) Uani 1 1 d . . . C23 C -0.1895(7) 0.8155(4) 0.2432(3) 0.0421(19) Uani 1 1 d . . . H23 H -0.1357 0.8191 0.2699 0.051 Uiso 1 1 calc R . . C24 C -0.2557(7) 0.8875(4) 0.2113(3) 0.046(2) Uani 1 1 d . . . C25 C -0.2381(7) 0.9727(4) 0.2175(3) 0.0389(19) Uani 1 1 d . . . H25 H -0.3301 1.0106 0.2091 0.047 Uiso 1 1 calc R . . C26 C -0.1981(8) 0.9761(4) 0.2700(3) 0.048(2) Uani 1 1 d . . . H26A H -0.1054 0.9413 0.2796 0.057 Uiso 1 1 calc R . . H26B H -0.2645 0.9557 0.2924 0.057 Uiso 1 1 calc R . . C27 C -0.1984(8) 1.0656(4) 0.2737(3) 0.054(2) Uani 1 1 d . . . H27A H -0.1314 1.0853 0.2513 0.064 Uiso 1 1 calc R . . H27B H -0.2907 1.1001 0.2631 0.064 Uiso 1 1 calc R . . C28 C -0.1620(8) 1.0752(4) 0.3252(3) 0.048(2) Uani 1 1 d . . . H28A H -0.1296 1.1256 0.3224 0.058 Uiso 1 1 calc R . . H28B H -0.0850 1.0299 0.3396 0.058 Uiso 1 1 calc R . . C29 C -0.2836(8) 1.0774(5) 0.3598(3) 0.049(2) Uani 1 1 d . . . H29B H -0.3632 1.1202 0.3443 0.058 Uiso 1 1 calc R . . H29A H -0.3115 1.0253 0.3646 0.058 Uiso 1 1 calc R . . C30 C -0.2484(7) 1.0931(4) 0.4090(3) 0.044(2) Uani 1 1 d . . . H30B H -0.2132 1.1429 0.4039 0.053 Uiso 1 1 calc R . . H30A H -0.1733 1.0481 0.4253 0.053 Uiso 1 1 calc R . . C31 C -0.3704(7) 1.1021(4) 0.4430(3) 0.047(2) Uani 1 1 d . . . H31A H -0.4043 1.0518 0.4489 0.057 Uiso 1 1 calc R . . H31B H -0.4464 1.1464 0.4265 0.057 Uiso 1 1 calc R . . C32 C -0.3327(7) 1.1199(4) 0.4925(3) 0.043(2) Uani 1 1 d . . . H32A H -0.2567 1.0754 0.5087 0.052 Uiso 1 1 calc R . . H32B H -0.2978 1.1698 0.4863 0.052 Uiso 1 1 calc R . . C33 C -0.4525(7) 1.1299(4) 0.5273(3) 0.044(2) Uani 1 1 d . . . H33B H -0.5287 1.1742 0.5110 0.053 Uiso 1 1 calc R . . H33A H -0.4870 1.0798 0.5337 0.053 Uiso 1 1 calc R . . C34 C -0.4144(7) 1.1479(4) 0.5759(3) 0.0428(19) Uani 1 1 d . . . H34B H -0.3818 1.1986 0.5694 0.051 Uiso 1 1 calc R . . H34A H -0.3367 1.1042 0.5917 0.051 Uiso 1 1 calc R . . C35 C -0.5335(7) 1.1563(4) 0.6119(3) 0.047(2) Uani 1 1 d . . . H35B H -0.6116 1.1998 0.5961 0.057 Uiso 1 1 calc R . . H35A H -0.5658 1.1055 0.6187 0.057 Uiso 1 1 calc R . . C36 C -0.4933(8) 1.1745(5) 0.6590(3) 0.056(2) Uani 1 1 d . . . H36B H -0.4105 1.1346 0.6734 0.083 Uiso 1 1 calc R . . H36A H -0.5687 1.1722 0.6811 0.083 Uiso 1 1 calc R . . H36C H -0.4745 1.2285 0.6532 0.083 Uiso 1 1 calc R . . C37 C 0.0118(9) 0.5468(4) 0.2283(3) 0.047(2) Uani 1 1 d . . . C38 C 0.1281(8) 0.5106(5) 0.2059(3) 0.049(2) Uani 1 1 d . . . H38 H 0.1262 0.4653 0.1922 0.059 Uiso 1 1 calc R . . C39 C 0.2471(8) 0.5416(4) 0.2037(3) 0.044(2) Uani 1 1 d . . . C40 C 0.2510(8) 0.6106(4) 0.2225(3) 0.0413(19) Uani 1 1 d . . . C41 C 0.1334(8) 0.6470(5) 0.2432(3) 0.046(2) Uani 1 1 d . . . H41 H 0.1350 0.6937 0.2554 0.056 Uiso 1 1 calc R . . C42 C 0.0076(8) 0.6166(4) 0.2470(3) 0.047(2) Uani 1 1 d . . . C43 C -0.1202(7) 0.6588(4) 0.2712(3) 0.044(2) Uani 1 1 d . . . H43 H -0.1839 0.6212 0.2756 0.053 Uiso 1 1 calc R . . C44 C -0.0826(7) 0.6676(4) 0.3227(3) 0.0420(19) Uani 1 1 d . . . H44B H -0.0165 0.7029 0.3204 0.050 Uiso 1 1 calc R . . H44A H -0.1667 0.6940 0.3370 0.050 Uiso 1 1 calc R . . C45 C -0.0185(8) 0.5854(4) 0.3566(3) 0.047(2) Uani 1 1 d . . . H45A H -0.0837 0.5498 0.3582 0.056 Uiso 1 1 calc R . . H45B H 0.0668 0.5597 0.3427 0.056 Uiso 1 1 calc R . . C46 C 0.0162(7) 0.5931(4) 0.4084(3) 0.046(2) Uani 1 1 d . . . H46B H 0.0793 0.5423 0.4248 0.055 Uiso 1 1 calc R . . H46A H 0.0662 0.6367 0.4063 0.055 Uiso 1 1 calc R . . C47 C -0.1078(7) 0.6106(4) 0.4398(3) 0.043(2) Uani 1 1 d . . . H47A H -0.1566 0.5663 0.4429 0.052 Uiso 1 1 calc R . . H47B H -0.1723 0.6608 0.4232 0.052 Uiso 1 1 calc R . . C48 C -0.0689(7) 0.6198(4) 0.4904(3) 0.0412(19) Uani 1 1 d . . . H48A H -0.0236 0.6657 0.4869 0.049 Uiso 1 1 calc R . . H48B H -0.0005 0.5707 0.5060 0.049 Uiso 1 1 calc R . . C49 C -0.1897(8) 0.6338(4) 0.5242(3) 0.045(2) Uani 1 1 d . . . H49A H -0.2595 0.6821 0.5083 0.054 Uiso 1 1 calc R . . H49B H -0.2333 0.5871 0.5286 0.054 Uiso 1 1 calc R . . C50 C -0.1485(8) 0.6451(4) 0.5737(3) 0.048(2) Uani 1 1 d . . . H50A H -0.1100 0.6937 0.5692 0.058 Uiso 1 1 calc R . . H50B H -0.0742 0.5983 0.5885 0.058 Uiso 1 1 calc R . . C51 C -0.2672(9) 0.6541(5) 0.6100(3) 0.060(2) Uani 1 1 d . . . H51A H -0.3433 0.6997 0.5950 0.072 Uiso 1 1 calc R . . H51B H -0.3033 0.6046 0.6158 0.072 Uiso 1 1 calc R . . C52 C -0.2221(9) 0.6686(5) 0.6585(3) 0.062(2) Uani 1 1 d . . . H52A H -0.1825 0.7169 0.6523 0.074 Uiso 1 1 calc R . . H52B H -0.1482 0.6221 0.6738 0.074 Uiso 1 1 calc R . . C53 C -0.3387(12) 0.6810(6) 0.6946(4) 0.095(3) Uani 1 1 d . . . H53A H -0.4164 0.7244 0.6785 0.114 Uiso 1 1 calc R . . H53B H -0.3726 0.6308 0.7033 0.114 Uiso 1 1 calc R . . C54 C -0.2921(15) 0.7029(6) 0.7412(4) 0.124(5) Uani 1 1 d . . . H54A H -0.2080 0.6639 0.7552 0.185 Uiso 1 1 calc R . . H54B H -0.3649 0.7017 0.7645 0.185 Uiso 1 1 calc R . . H54C H -0.2741 0.7570 0.7336 0.185 Uiso 1 1 calc R . . C55 C 0.3621(7) 0.7207(4) 0.1297(3) 0.0386(19) Uani 1 1 d . . . C56 C 0.3323(7) 0.7912(5) 0.0928(3) 0.042(2) Uani 1 1 d . . . H32 H 0.3326 0.7866 0.0600 0.050 Uiso 1 1 calc R . . C57 C 0.3021(7) 0.8688(4) 0.1043(3) 0.0373(18) Uani 1 1 d . . . C58 C 0.2952(7) 0.8767(4) 0.1526(3) 0.0366(18) Uani 1 1 d . . . C59 C 0.3208(7) 0.8042(5) 0.1884(3) 0.044(2) Uani 1 1 d . . . H31 H 0.3147 0.8089 0.2212 0.053 Uiso 1 1 calc R . . C60 C 0.3548(7) 0.7254(4) 0.1788(3) 0.0390(19) Uani 1 1 d . . . C61 C 0.3801(7) 0.6484(4) 0.2190(3) 0.0398(19) Uani 1 1 d . . . H61 H 0.4556 0.6086 0.2079 0.048 Uiso 1 1 calc R . . C62 C 0.4328(8) 0.6587(4) 0.2686(3) 0.046(2) Uani 1 1 d . . . H62A H 0.3547 0.6878 0.2844 0.055 Uiso 1 1 calc R . . H62B H 0.5018 0.6922 0.2629 0.055 Uiso 1 1 calc R . . C63 C 0.4993(8) 0.5766(4) 0.3034(3) 0.049(2) Uani 1 1 d . . . H63A H 0.4321 0.5419 0.3069 0.059 Uiso 1 1 calc R . . H63B H 0.5806 0.5494 0.2881 0.059 Uiso 1 1 calc R . . C64 C 0.5443(8) 0.5834(4) 0.3538(3) 0.048(2) Uani 1 1 d . . . H64A H 0.5936 0.6275 0.3504 0.057 Uiso 1 1 calc R . . H64B H 0.6101 0.5327 0.3689 0.057 Uiso 1 1 calc R . . C65 C 0.4257(8) 0.5995(4) 0.3881(3) 0.047(2) Uani 1 1 d . . . H65A H 0.3783 0.5544 0.3924 0.056 Uiso 1 1 calc R . . H65B H 0.3583 0.6492 0.3727 0.056 Uiso 1 1 calc R . . C66 C 0.4716(7) 0.6090(4) 0.4392(3) 0.0419(19) Uani 1 1 d . . . H66A H 0.5422 0.5604 0.4539 0.050 Uiso 1 1 calc R . . H66B H 0.5154 0.6556 0.4349 0.050 Uiso 1 1 calc R . . C67 C 0.3552(7) 0.6215(4) 0.4746(3) 0.045(2) Uani 1 1 d . . . H67B H 0.2824 0.6686 0.4592 0.054 Uiso 1 1 calc R . . H67A H 0.3143 0.5737 0.4801 0.054 Uiso 1 1 calc R . . C68 C 0.3989(7) 0.6347(4) 0.5239(3) 0.046(2) Uani 1 1 d . . . H68A H 0.4362 0.6838 0.5185 0.055 Uiso 1 1 calc R . . H68B H 0.4742 0.5886 0.5387 0.055 Uiso 1 1 calc R . . C69 C 0.2831(8) 0.6437(4) 0.5597(3) 0.048(2) Uani 1 1 d . . . H69B H 0.2066 0.6886 0.5443 0.058 Uiso 1 1 calc R . . H69A H 0.2479 0.5939 0.5657 0.058 Uiso 1 1 calc R . . C70 C 0.3231(8) 0.6595(5) 0.6082(3) 0.061(2) Uani 1 1 d . . . H70B H 0.3494 0.7121 0.6029 0.073 Uiso 1 1 calc R . . H70A H 0.4045 0.6173 0.6228 0.073 Uiso 1 1 calc R . . C71 C 0.1993(10) 0.6604(9) 0.6461(4) 0.134(6) Uani 1 1 d . . . H71B H 0.1216 0.7065 0.6334 0.160 Uiso 1 1 calc R . . H71A H 0.1659 0.6103 0.6489 0.160 Uiso 1 1 calc R . . C72 C 0.2473(14) 0.6671(8) 0.6951(6) 0.158(6) Uani 1 1 d . . . H72A H 0.3274 0.6231 0.7070 0.237 Uiso 1 1 calc R . . H72B H 0.1729 0.6636 0.7175 0.237 Uiso 1 1 calc R . . H72C H 0.2727 0.7189 0.6928 0.237 Uiso 1 1 calc R . . O1C O 0.9597(6) 0.8117(3) -0.0016(2) 0.0600(15) Uani 1 1 d . . . N1C N 0.9885(6) 0.7775(4) 0.0806(3) 0.0536(18) Uani 1 1 d . . . C1C C 0.9081(9) 0.9211(5) 0.0449(3) 0.071(3) Uani 1 1 d . . . H1CA H 0.8713 0.9544 0.0135 0.107 Uiso 1 1 calc R . . H1CB H 0.9862 0.9398 0.0557 0.107 Uiso 1 1 calc R . . H1CC H 0.8361 0.9255 0.0685 0.107 Uiso 1 1 calc R . . C2C C 0.9569(8) 0.8313(5) 0.0403(4) 0.056(2) Uani 1 1 d . . . C3C C 0.9944(8) 0.7947(6) 0.1296(3) 0.065(2) Uani 1 1 d . . . H3CB H 1.0856 0.8033 0.1364 0.097 Uiso 1 1 calc R . . H3CC H 0.9774 0.7490 0.1535 0.097 Uiso 1 1 calc R . . H3CA H 0.9240 0.8432 0.1314 0.097 Uiso 1 1 calc R . . C4C C 1.0401(10) 0.6900(5) 0.0782(4) 0.090(3) Uani 1 1 d . . . H4CC H 1.0358 0.6842 0.0445 0.135 Uiso 1 1 calc R . . H4CA H 0.9824 0.6578 0.0973 0.135 Uiso 1 1 calc R . . H4CB H 1.1355 0.6712 0.0911 0.135 Uiso 1 1 calc R . . O1D O 0.6565(8) 0.6140(4) 0.8621(3) 0.081(2) Uani 1 1 d . . . N1D N 0.7854(10) 0.6752(5) 0.9016(3) 0.085(3) Uani 1 1 d . . . C1D C 0.8491(16) 0.5262(6) 0.9196(4) 0.138(5) Uani 1 1 d . . . H1DA H 0.9216 0.5073 0.8986 0.208 Uiso 1 1 calc R . . H1DC H 0.7927 0.4864 0.9280 0.208 Uiso 1 1 calc R . . H1DB H 0.8911 0.5336 0.9492 0.208 Uiso 1 1 calc R . . C2D C 0.7549(17) 0.6096(6) 0.8925(4) 0.101(4) Uani 1 1 d . . . C3D C 0.9046(13) 0.6747(6) 0.9353(4) 0.106(4) Uani 1 1 d . . . H3DB H 0.9827 0.6859 0.9163 0.159 Uiso 1 1 calc R . . H3DA H 0.9321 0.6218 0.9570 0.159 Uiso 1 1 calc R . . H3DC H 0.8756 0.7162 0.9544 0.159 Uiso 1 1 calc R . . C4D C 0.7028(10) 0.7553(5) 0.8735(3) 0.073(3) Uani 1 1 d . . . H4DC H 0.6054 0.7607 0.8806 0.109 Uiso 1 1 calc R . . H4DB H 0.7135 0.7577 0.8388 0.109 Uiso 1 1 calc R . . H4DA H 0.7361 0.7992 0.8828 0.109 Uiso 1 1 calc R . . O1E O 0.5887(6) 0.2093(3) 1.0532(2) 0.0636(16) Uani 1 1 d . . . N1E N 0.4294(8) 0.2806(9) 0.9931(3) 0.112(4) Uani 1 1 d . . . C1E C 0.4698(14) 0.1272(9) 1.0183(5) 0.153(7) Uani 1 1 d . . . H1EC H 0.5520 0.0849 1.0304 0.229 Uiso 1 1 calc R . . H1EA H 0.4480 0.1264 0.9847 0.229 Uiso 1 1 calc R . . H1EB H 0.3920 0.1177 1.0381 0.229 Uiso 1 1 calc R . . C2E C 0.4963(10) 0.2080(8) 1.0211(4) 0.080(3) Uani 1 1 d . . . C3E C 0.3309(12) 0.2872(8) 0.9538(5) 0.141(5) Uani 1 1 d . . . H3EB H 0.3645 0.3123 0.9233 0.211 Uiso 1 1 calc R . . H3EC H 0.2419 0.3203 0.9598 0.211 Uiso 1 1 calc R . . H3EA H 0.3200 0.2333 0.9518 0.211 Uiso 1 1 calc R . . C4E C 0.4679(17) 0.3567(8) 0.9999(5) 0.153(6) Uani 1 1 d . . . H4EC H 0.3921 0.4030 0.9874 0.229 Uiso 1 1 calc R . . H4EA H 0.5508 0.3630 0.9823 0.229 Uiso 1 1 calc R . . H4EB H 0.4858 0.3535 1.0343 0.229 Uiso 1 1 calc R . . O1A O 0.9160(13) 0.3804(8) 0.2018(5) 0.107(4) Uiso 0.67 1 d P A 1 N1A N 0.8075(15) 0.3042(9) 0.1695(5) 0.087(4) Uani 0.67 1 d P A 1 C1A C 0.6828(15) 0.4418(8) 0.1484(6) 0.091(5) Uani 0.67 1 d P A 1 H1AA H 0.6996 0.4828 0.1212 0.136 Uiso 0.67 1 calc PR A 1 H1AB H 0.6481 0.4676 0.1752 0.136 Uiso 0.67 1 calc PR A 1 H1AC H 0.6146 0.4149 0.1383 0.136 Uiso 0.67 1 calc PR A 1 C2A C 0.8131(19) 0.3816(9) 0.1645(6) 0.082(5) Uani 0.67 1 d P A 1 C3A C 0.6896(15) 0.2723(8) 0.1602(7) 0.092(5) Uani 0.67 1 d P A 1 H3AA H 0.7077 0.2447 0.1331 0.138 Uiso 0.67 1 calc PR A 1 H3AB H 0.6079 0.3166 0.1521 0.138 Uiso 0.67 1 calc PR A 1 H3AC H 0.6738 0.2340 0.1890 0.138 Uiso 0.67 1 calc PR A 1 C4A C 0.9480(13) 0.2373(8) 0.1919(5) 0.053(4) Uiso 0.67 1 d P A 1 H4AA H 1.0256 0.2471 0.1722 0.064 Uiso 0.67 1 calc PR A 1 H4AB H 0.9353 0.1831 0.1919 0.064 Uiso 0.67 1 calc PR A 1 H4AC H 0.9670 0.2417 0.2251 0.064 Uiso 0.67 1 calc PR A 1 O1B O 0.8835(19) 0.5114(10) 0.0368(6) 0.177(6) Uani 0.67 1 d P B 2 N1B N 0.7123(18) 0.4390(14) 0.0623(9) 0.168(8) Uani 0.67 1 d P B 2 C1B C 0.755(2) 0.5366(12) 0.1085(7) 0.135 Uiso 0.67 1 d P B 2 H1BA H 0.8110 0.5764 0.1078 0.202 Uiso 0.67 1 calc PR B 2 H1BB H 0.7756 0.4962 0.1387 0.202 Uiso 0.67 1 calc PR B 2 H1BC H 0.6572 0.5637 0.1064 0.202 Uiso 0.67 1 calc PR B 2 C2B C 0.788(2) 0.4954(14) 0.0657(9) 0.130(7) Uani 0.67 1 d P B 2 C3B C 0.588(2) 0.4331(11) 0.0907(7) 0.124 Uiso 0.67 1 d P B 2 H3BA H 0.5867 0.4628 0.1167 0.186 Uiso 0.67 1 calc PR B 2 H3BB H 0.5911 0.3764 0.1046 0.186 Uiso 0.67 1 calc PR B 2 H3BC H 0.5054 0.4563 0.0696 0.186 Uiso 0.67 1 calc PR B 2 C4B C 0.745(2) 0.3958(17) 0.0176(10) 0.180(10) Uani 0.67 1 d P B 2 H4BA H 0.8344 0.4026 0.0054 0.271 Uiso 0.67 1 calc PR B 2 H4BB H 0.6731 0.4200 -0.0080 0.271 Uiso 0.67 1 calc PR B 2 H4BC H 0.7475 0.3383 0.0281 0.271 Uiso 0.67 1 calc PR B 2 N1Z N 0.742(3) 0.3273(16) 0.2121(10) 0.207(10) Uiso 0.67 1 d P C 3 O1Z O 0.908(3) 0.252(2) 0.1713(10) 0.252 Uiso 0.67 1 d PD C 3 C1Z C 0.9292(12) 0.4002(7) 0.1736(5) 0.040(3) Uiso 0.67 1 d P C 3 H1ZA H 1.0021 0.3855 0.1517 0.061 Uiso 0.67 1 calc PR C 3 H1ZB H 0.9674 0.4181 0.2003 0.061 Uiso 0.67 1 calc PR C 3 H1ZC H 0.8559 0.4438 0.1560 0.061 Uiso 0.67 1 calc PR C 3 C2Z C 0.863(5) 0.318(2) 0.1963(15) 0.208(16) Uiso 0.67 1 d PD C 3 C3Z C 0.651(3) 0.3982(16) 0.2315(9) 0.176(9) Uiso 0.67 1 d P C 3 H3ZC H 0.5923 0.3771 0.2561 0.265 Uiso 0.67 1 calc PR C 3 H3ZB H 0.5942 0.4359 0.2049 0.265 Uiso 0.67 1 calc PR C 3 H3ZA H 0.7108 0.4262 0.2458 0.265 Uiso 0.67 1 calc PR C 3 C4Z C 0.630(3) 0.2708(18) 0.2024(11) 0.204(13) Uiso 0.67 1 d P C 3 H4ZC H 0.5839 0.2556 0.2322 0.306 Uiso 0.67 1 calc PR C 3 H4ZB H 0.6807 0.2221 0.1923 0.306 Uiso 0.67 1 calc PR C 3 H4ZA H 0.5616 0.3022 0.1770 0.306 Uiso 0.67 1 calc PR C 3 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 0.048(3) 0.042(3) 0.039(3) 0.004(3) -0.004(3) -0.012(3) O3 0.037(4) 0.043(3) 0.063(4) 0.009(3) -0.009(3) -0.012(3) O19 0.043(3) 0.041(3) 0.065(4) -0.003(3) -0.015(3) -0.010(3) O21 0.048(3) 0.040(3) 0.069(4) -0.016(3) -0.008(3) -0.016(3) O37 0.049(4) 0.031(3) 0.081(4) -0.014(3) -0.001(3) -0.015(3) O39 0.048(3) 0.045(3) 0.082(4) -0.016(3) 0.008(3) -0.021(3) O55 0.046(3) 0.045(4) 0.058(4) -0.018(3) 0.004(3) -0.013(3) O57 0.049(3) 0.040(3) 0.049(3) -0.004(3) -0.011(2) -0.011(3) C1 0.046(5) 0.035(5) 0.047(5) -0.006(4) 0.002(4) -0.021(4) C2 0.033(5) 0.033(4) 0.056(5) 0.000(4) -0.009(4) -0.008(4) C3 0.047(6) 0.036(5) 0.061(6) -0.008(4) -0.004(5) -0.016(4) C4 0.037(5) 0.026(4) 0.052(5) -0.008(4) -0.002(4) -0.003(4) C5 0.060(6) 0.025(4) 0.040(5) -0.004(3) 0.002(4) -0.017(4) C6 0.042(5) 0.032(4) 0.043(5) -0.010(4) -0.003(4) -0.015(4) C7 0.038(5) 0.030(4) 0.038(5) 0.001(3) 0.000(3) -0.010(4) C8 0.050(5) 0.025(4) 0.045(5) 0.007(3) -0.005(4) -0.004(4) C9 0.038(4) 0.042(5) 0.038(5) -0.004(4) 0.001(3) -0.008(4) C10 0.045(5) 0.033(4) 0.057(5) -0.008(4) 0.006(4) -0.014(4) C11 0.050(5) 0.033(4) 0.058(5) -0.008(4) -0.001(4) -0.012(4) C12 0.046(5) 0.024(4) 0.043(5) -0.007(3) -0.008(4) -0.008(3) C13 0.028(4) 0.034(4) 0.049(5) 0.000(4) 0.000(4) -0.009(3) C14 0.034(4) 0.025(4) 0.059(5) -0.005(4) -0.003(4) -0.001(3) C15 0.042(5) 0.037(5) 0.056(5) -0.008(4) -0.005(4) -0.019(4) C16 0.046(5) 0.029(4) 0.061(5) -0.012(4) 0.003(4) -0.010(4) C17 0.041(5) 0.039(5) 0.063(6) -0.010(4) -0.001(4) -0.016(4) C18 0.059(5) 0.050(5) 0.058(6) -0.016(4) -0.003(4) -0.018(4) C19 0.039(5) 0.036(5) 0.047(5) -0.003(4) -0.006(4) -0.003(4) C20 0.036(5) 0.041(5) 0.047(5) -0.013(4) -0.008(4) -0.013(4) C21 0.032(4) 0.024(4) 0.064(5) -0.013(4) 0.005(4) -0.007(4) C22 0.045(5) 0.030(5) 0.055(5) -0.005(4) -0.006(4) -0.012(4) C23 0.044(5) 0.033(5) 0.052(5) -0.009(4) -0.005(4) -0.014(4) C24 0.036(5) 0.043(5) 0.062(6) -0.005(4) 0.000(4) -0.020(4) C25 0.040(5) 0.026(4) 0.045(5) -0.004(4) 0.000(4) -0.001(4) C26 0.057(5) 0.028(4) 0.064(6) -0.011(4) 0.000(4) -0.021(4) C27 0.054(5) 0.042(5) 0.066(6) -0.011(4) 0.007(4) -0.013(4) C28 0.045(5) 0.038(5) 0.065(6) -0.009(4) 0.003(4) -0.018(4) C29 0.043(5) 0.048(5) 0.059(5) -0.020(4) -0.001(4) -0.012(4) C30 0.034(5) 0.031(4) 0.070(6) -0.013(4) -0.002(4) -0.015(4) C31 0.032(5) 0.040(5) 0.074(6) -0.016(4) -0.004(4) -0.012(4) C32 0.039(5) 0.024(4) 0.068(6) -0.012(4) 0.000(4) -0.008(4) C33 0.030(4) 0.041(5) 0.062(5) -0.010(4) 0.001(4) -0.010(4) C34 0.041(5) 0.027(4) 0.060(5) -0.007(4) -0.003(4) -0.009(4) C35 0.040(5) 0.033(4) 0.062(6) -0.002(4) 0.000(4) -0.001(4) C36 0.064(6) 0.042(5) 0.057(6) -0.007(4) 0.000(4) -0.006(4) C37 0.048(6) 0.030(5) 0.067(6) -0.006(4) -0.006(4) -0.022(4) C38 0.050(6) 0.040(5) 0.062(6) -0.015(4) -0.009(4) -0.017(5) C39 0.037(5) 0.031(5) 0.065(6) -0.013(4) 0.007(4) -0.010(4) C40 0.051(5) 0.025(4) 0.048(5) -0.002(4) 0.002(4) -0.012(4) C41 0.047(5) 0.043(5) 0.050(5) -0.009(4) -0.006(4) -0.011(4) C42 0.050(5) 0.027(4) 0.066(6) -0.007(4) 0.002(4) -0.018(4) C43 0.044(5) 0.035(5) 0.054(5) 0.002(4) -0.003(4) -0.020(4) C44 0.037(4) 0.038(5) 0.051(5) -0.008(4) 0.000(4) -0.010(4) C45 0.043(5) 0.029(4) 0.066(6) -0.004(4) 0.001(4) -0.008(4) C46 0.040(5) 0.033(4) 0.060(6) -0.007(4) 0.001(4) 0.001(4) C47 0.044(5) 0.033(4) 0.053(5) -0.006(4) -0.008(4) -0.011(4) C48 0.038(5) 0.029(4) 0.051(5) -0.002(4) 0.001(4) -0.003(4) C49 0.052(5) 0.024(4) 0.050(5) 0.007(4) -0.008(4) -0.002(4) C50 0.053(5) 0.034(5) 0.051(5) -0.002(4) 0.000(4) -0.003(4) C51 0.069(6) 0.044(5) 0.073(6) -0.017(4) 0.019(5) -0.023(4) C52 0.086(7) 0.044(5) 0.058(6) -0.016(4) 0.017(5) -0.012(5) C53 0.156(11) 0.056(6) 0.083(8) -0.013(6) 0.037(7) -0.048(7) C54 0.231(15) 0.057(7) 0.073(8) -0.017(6) 0.036(8) -0.008(8) C55 0.038(5) 0.021(4) 0.058(6) -0.013(4) -0.007(4) -0.007(3) C56 0.029(4) 0.054(6) 0.046(5) -0.015(5) -0.006(4) -0.012(4) C57 0.041(5) 0.020(4) 0.044(5) 0.006(4) -0.007(4) -0.004(3) C58 0.033(4) 0.033(5) 0.040(5) -0.001(4) -0.003(3) -0.005(3) C59 0.029(4) 0.054(6) 0.052(5) -0.004(5) -0.004(4) -0.018(4) C60 0.044(5) 0.023(5) 0.050(6) -0.001(4) -0.012(4) -0.012(4) C61 0.036(4) 0.029(4) 0.052(5) -0.009(4) -0.009(4) -0.002(4) C62 0.043(5) 0.034(4) 0.064(6) -0.008(4) 0.006(4) -0.018(4) C63 0.046(5) 0.039(5) 0.062(6) -0.008(4) -0.011(4) -0.011(4) C64 0.051(5) 0.026(4) 0.058(5) 0.001(4) -0.010(4) 0.000(4) C65 0.046(5) 0.027(4) 0.062(6) 0.006(4) -0.008(4) -0.012(4) C66 0.044(5) 0.024(4) 0.054(5) 0.003(4) -0.006(4) -0.008(4) C67 0.037(5) 0.037(5) 0.064(6) -0.008(4) -0.001(4) -0.020(4) C68 0.037(5) 0.035(5) 0.060(5) -0.005(4) -0.005(4) -0.002(4) C69 0.042(5) 0.030(4) 0.072(6) -0.011(4) -0.005(4) -0.008(4) C70 0.053(6) 0.051(5) 0.080(7) -0.021(5) -0.010(5) -0.010(4) C71 0.067(7) 0.244(15) 0.073(7) -0.110(9) -0.039(6) 0.070(8) C72 0.104(11) 0.119(11) 0.25(2) -0.052(12) 0.040(11) -0.020(9) O1C 0.074(4) 0.054(4) 0.049(4) -0.010(3) 0.001(3) -0.009(3) N1C 0.052(4) 0.056(5) 0.054(5) -0.001(4) -0.008(3) -0.025(4) C1C 0.078(7) 0.054(6) 0.084(7) -0.024(5) -0.015(5) -0.009(5) C2C 0.048(5) 0.047(6) 0.073(7) -0.001(6) -0.001(5) -0.020(4) C3C 0.049(5) 0.099(7) 0.048(6) -0.009(5) -0.007(4) -0.026(5) C4C 0.098(8) 0.043(6) 0.122(9) 0.008(6) -0.044(6) -0.024(5) O1D 0.098(5) 0.058(4) 0.095(5) -0.028(4) 0.000(4) -0.025(4) N1D 0.122(7) 0.058(6) 0.085(6) -0.026(5) 0.026(5) -0.031(5) C1D 0.266(17) 0.047(7) 0.098(9) -0.008(6) -0.041(10) -0.032(8) C2D 0.174(14) 0.053(8) 0.075(8) -0.011(7) 0.053(8) -0.027(9) C3D 0.154(11) 0.083(8) 0.084(8) -0.024(6) -0.037(8) -0.028(7) C4D 0.089(7) 0.041(6) 0.097(7) -0.020(5) 0.012(6) -0.029(5) O1E 0.052(4) 0.061(4) 0.066(4) 0.005(3) -0.008(3) -0.006(3) N1E 0.048(5) 0.210(13) 0.057(6) -0.018(7) -0.032(5) 0.010(7) C1E 0.159(12) 0.249(17) 0.155(12) -0.150(12) 0.094(10) -0.168(13) C2E 0.028(5) 0.147(11) 0.052(6) -0.015(7) 0.004(5) 0.001(6) C3E 0.083(9) 0.138 0.174(13) 0.000(10) -0.007(9) 0.001(8) C4E 0.189(16) 0.107(11) 0.139(13) -0.048(10) -0.029(11) 0.034(11) N1A 0.086(10) 0.085(11) 0.085(10) -0.036(8) -0.011(8) 0.009(8) C1A 0.088(12) 0.047(9) 0.134(14) -0.020(9) -0.028(10) -0.006(9) C2A 0.112(15) 0.042(9) 0.088(12) -0.017(8) 0.005(10) -0.008(10) C3A 0.052(9) 0.068(10) 0.169(18) -0.033(10) -0.034(10) -0.030(8) O1B 0.155(15) 0.189(16) 0.165(14) 0.011(12) 0.008(11) -0.038(12) N1B 0.100(14) 0.19(2) 0.23(2) -0.041(17) 0.048(14) -0.080(14) C2B 0.104(16) 0.149(19) 0.15(2) -0.047(16) 0.055(14) -0.047(15) C4B 0.124 0.22(3) 0.19(2) -0.04(2) 0.022(17) -0.024(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 O1 C1 1.370(8) . ? O1 H1O 0.90(7) . ? O3 C3 1.375(9) . ? O3 H3O 0.92(8) . ? O19 C19 1.382(8) . ? O19 H19O 1.04(9) . ? O21 C21 1.377(8) . ? O21 H21O 1.31(19) . ? O37 C37 1.388(9) . ? O37 H37O 0.77(7) . ? O39 C39 1.386(8) . ? O39 H39O 0.8200 . ? O55 C55 1.387(8) . ? O55 H55O 0.70(12) . ? O57 C57 1.375(8) . ? O57 H57O 0.99(11) . ? C1 C2 1.402(9) . ? C1 C6 1.416(10) . ? C2 C3 1.385(10) . ? C2 H2 0.9300 . ? C3 C4 1.399(10) . ? C4 C5 1.390(9) . ? C4 C25 1.511(10) . ? C5 C6 1.377(9) . ? C5 H5 0.9300 . ? C6 C7 1.539(9) . ? C7 C58 1.521(9) . ? C7 C8 1.525(9) . ? C7 H7 0.9800 . ? C8 C9 1.543(9) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.515(9) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.506(9) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.534(9) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.531(9) . ? C12 H12B 0.9700 . ? C12 H12A 0.9700 . ? C13 C14 1.508(9) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.508(9) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.512(9) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 C17 1.513(9) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.507(9) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.380(9) . ? C19 C24 1.391(10) . ? C20 C21 1.394(9) . ? C20 H20 0.9300 . ? C21 C22 1.393(9) . ? C22 C23 1.404(9) . ? C22 C43 1.523(9) . ? C23 C24 1.383(9) . ? C23 H23 0.9300 . ? C24 C25 1.545(10) . ? C25 C26 1.525(9) . ? C25 H25 0.9800 . ? C26 C27 1.549(9) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.520(10) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C29 1.526(10) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.500(9) . ? C29 H29B 0.9700 . ? C29 H29A 0.9700 . ? C30 C31 1.519(9) . ? C30 H30B 0.9700 . ? C30 H30A 0.9700 . ? C31 C32 1.528(9) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.520(9) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.506(9) . ? C33 H33B 0.9700 . ? C33 H33A 0.9700 . ? C34 C35 1.534(9) . ? C34 H34B 0.9700 . ? C34 H34A 0.9700 . ? C35 C36 1.478(10) . ? C35 H35B 0.9700 . ? C35 H35A 0.9700 . ? C36 H36B 0.9600 . ? C36 H36A 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.379(10) . ? C37 C42 1.385(10) . ? C38 C39 1.378(10) . ? C38 H38 0.9300 . ? C39 C40 1.387(9) . ? C40 C41 1.364(10) . ? C40 C61 1.534(9) . ? C41 C42 1.434(10) . ? C41 H41 0.9300 . ? C42 C43 1.523(10) . ? C43 C44 1.521(9) . ? C43 H43 0.9800 . ? C44 C45 1.522(9) . ? C44 H44B 0.9700 . ? C44 H44A 0.9700 . ? C45 C46 1.514(9) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 C47 1.502(9) . ? C46 H46B 0.9700 . ? C46 H46A 0.9700 . ? C47 C48 1.503(9) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 C49 1.514(9) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C50 1.494(9) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C51 1.537(10) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C51 C52 1.501(10) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C52 C53 1.524(12) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C53 C54 1.515(13) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 C60 1.380(10) . ? C55 C56 1.388(9) . ? C56 C57 1.390(9) . ? C56 H32 0.9300 . ? C57 C58 1.375(9) . ? C58 C59 1.393(9) . ? C59 C60 1.390(9) . ? C59 H31 0.9300 . ? C60 C61 1.515(9) . ? C61 C62 1.526(9) . ? C61 H61 0.9800 . ? C62 C63 1.537(9) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C63 C64 1.503(9) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C64 C65 1.511(10) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C65 C66 1.537(9) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 C67 1.510(9) . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C67 C68 1.507(9) . ? C67 H67B 0.9700 . ? C67 H67A 0.9700 . ? C68 C69 1.508(10) . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? C69 C70 1.495(10) . ? C69 H69B 0.9700 . ? C69 H69A 0.9700 . ? C70 C71 1.599(13) . ? C70 H70B 0.9700 . ? C70 H70A 0.9700 . ? C71 C72 1.475(16) . ? C71 H71B 0.9700 . ? C71 H71A 0.9700 . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? O1C C2C 1.273(10) . ? N1C C2C 1.282(10) . ? N1C C3C 1.453(9) . ? N1C C4C 1.480(10) . ? C1C C2C 1.531(11) . ? C1C H1CA 0.9600 . ? C1C H1CB 0.9600 . ? C1C H1CC 0.9600 . ? C3C H3CB 0.9600 . ? C3C H3CC 0.9600 . ? C3C H3CA 0.9600 . ? C4C H4CC 0.9600 . ? C4C H4CA 0.9600 . ? C4C H4CB 0.9600 . ? O1D C2D 1.259(15) . ? N1D C2D 1.290(13) . ? N1D C4D 1.483(11) . ? N1D C3D 1.494(12) . ? C1D C2D 1.556(15) . ? C1D H1DA 0.9600 . ? C1D H1DC 0.9600 . ? C1D H1DB 0.9600 . ? C3D H3DB 0.9600 . ? C3D H3DA 0.9600 . ? C3D H3DC 0.9600 . ? C4D H4DC 0.9600 . ? C4D H4DB 0.9600 . ? C4D H4DA 0.9600 . ? O1E C2E 1.277(11) . ? N1E C2E 1.347(13) . ? N1E C3E 1.426(14) . ? N1E C4E 1.475(15) . ? C1E C2E 1.474(15) . ? C1E H1EC 0.9600 . ? C1E H1EA 0.9600 . ? C1E H1EB 0.9600 . ? C3E H3EB 0.9600 . ? C3E H3EC 0.9600 . ? C3E H3EA 0.9600 . ? C4E H4EC 0.9600 . ? C4E H4EA 0.9600 . ? C4E H4EB 0.9600 . ? O1A C2A 1.44(2) . ? N1A C2A 1.31(2) . ? N1A C3A 1.425(18) . ? N1A C4A 1.609(18) . ? C1A C2A 1.451(19) . ? C1A H1AA 0.9600 . ? C1A H1AB 0.9600 . ? C1A H1AC 0.9600 . ? C3A H3AA 0.9600 . ? C3A H3AB 0.9600 . ? C3A H3AC 0.9600 . ? C4A H4AA 0.9600 . ? C4A H4AB 0.9600 . ? C4A H4AC 0.9600 . ? O1B C2B 1.27(2) . ? N1B C2B 1.35(3) . ? N1B C3B 1.46(2) . ? N1B C4B 1.56(3) . ? C1B C2B 1.50(3) . ? C1B H1BA 0.9600 . ? C1B H1BB 0.9600 . ? C1B H1BC 0.9600 . ? C3B H3BA 0.9600 . ? C3B H3BB 0.9600 . ? C3B H3BC 0.9600 . ? C4B H4BA 0.9600 . ? C4B H4BB 0.9600 . ? C4B H4BC 0.9600 . ? N1Z C2Z 1.25(4) . ? N1Z C3Z 1.52(3) . ? N1Z C4Z 1.66(3) . ? O1Z C2Z 1.42(4) . ? C1Z C2Z 1.68(4) . ? C1Z H1ZA 0.9600 . ? C1Z H1ZB 0.9600 . ? C1Z H1ZC 0.9600 . ? C3Z H3ZC 0.9600 . ? C3Z H3ZB 0.9600 . ? C3Z H3ZA 0.9600 . ? C4Z H4ZC 0.9600 . ? C4Z H4ZB 0.9600 . ? C4Z H4ZA 0.9600 . ? 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 C1 O1 H1O 115(4) . . ? C3 O3 H3O 112(4) . . ? C19 O19 H19O 121(4) . . ? C21 O21 H21O 164(8) . . ? C37 O37 H37O 111(5) . . ? C39 O39 H39O 109.5 . . ? C55 O55 H55O 107(10) . . ? C57 O57 H57O 119(6) . . ? O1 C1 C2 122.1(7) . . ? O1 C1 C6 117.1(7) . . ? C2 C1 C6 120.8(7) . . ? C3 C2 C1 119.6(7) . . ? C3 C2 H2 120.2 . . ? C1 C2 H2 120.2 . . ? O3 C3 C2 120.6(7) . . ? O3 C3 C4 117.7(7) . . ? C2 C3 C4 121.7(7) . . ? C5 C4 C3 116.4(7) . . ? C5 C4 C25 122.0(6) . . ? C3 C4 C25 121.6(7) . . ? C6 C5 C4 125.2(7) . . ? C6 C5 H5 117.4 . . ? C4 C5 H5 117.4 . . ? C5 C6 C1 116.4(7) . . ? C5 C6 C7 121.8(6) . . ? C1 C6 C7 121.8(6) . . ? C58 C7 C8 115.0(6) . . ? C58 C7 C6 109.7(5) . . ? C8 C7 C6 112.2(6) . . ? C58 C7 H7 106.4 . . ? C8 C7 H7 106.4 . . ? C6 C7 H7 106.4 . . ? C7 C8 C9 112.8(5) . . ? C7 C8 H8A 109.0 . . ? C9 C8 H8A 109.0 . . ? C7 C8 H8B 109.0 . . ? C9 C8 H8B 109.0 . . ? H8A C8 H8B 107.8 . . ? C10 C9 C8 115.5(6) . . ? C10 C9 H9A 108.4 . . ? C8 C9 H9A 108.4 . . ? C10 C9 H9B 108.4 . . ? C8 C9 H9B 108.4 . . ? H9A C9 H9B 107.5 . . ? C11 C10 C9 115.3(6) . . ? C11 C10 H10A 108.5 . . ? C9 C10 H10A 108.5 . . ? C11 C10 H10B 108.5 . . ? C9 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? C10 C11 C12 115.2(6) . . ? C10 C11 H11A 108.5 . . ? C12 C11 H11A 108.5 . . ? C10 C11 H11B 108.5 . . ? C12 C11 H11B 108.5 . . ? H11A C11 H11B 107.5 . . ? C13 C12 C11 113.7(6) . . ? C13 C12 H12B 108.8 . . ? C11 C12 H12B 108.8 . . ? C13 C12 H12A 108.8 . . ? C11 C12 H12A 108.8 . . ? H12B C12 H12A 107.7 . . ? C14 C13 C12 114.4(5) . . ? C14 C13 H13A 108.7 . . ? C12 C13 H13A 108.7 . . ? C14 C13 H13B 108.7 . . ? C12 C13 H13B 108.6 . . ? H13A C13 H13B 107.6 . . ? C15 C14 C13 113.4(6) . . ? C15 C14 H14A 108.9 . . ? C13 C14 H14A 108.9 . . ? C15 C14 H14B 108.9 . . ? C13 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? C14 C15 C16 115.4(6) . . ? C14 C15 H15A 108.4 . . ? C16 C15 H15A 108.4 . . ? C14 C15 H15B 108.4 . . ? C16 C15 H15B 108.4 . . ? H15A C15 H15B 107.5 . . ? C15 C16 C17 114.3(6) . . ? C15 C16 H16A 108.7 . . ? C17 C16 H16A 108.7 . . ? C15 C16 H16B 108.7 . . ? C17 C16 H16B 108.7 . . ? H16A C16 H16B 107.6 . . ? C18 C17 C16 114.4(6) . . ? C18 C17 H17A 108.7 . . ? C16 C17 H17A 108.7 . . ? C18 C17 H17B 108.7 . . ? C16 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O19 C19 C20 114.8(6) . . ? O19 C19 C24 123.9(7) . . ? C20 C19 C24 121.3(7) . . ? C19 C20 C21 119.9(7) . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.1 . . ? O21 C21 C22 123.2(6) . . ? O21 C21 C20 116.1(6) . . ? C22 C21 C20 120.7(6) . . ? C21 C22 C23 117.3(7) . . ? C21 C22 C43 120.6(6) . . ? C23 C22 C43 122.0(6) . . ? C24 C23 C22 123.0(7) . . ? C24 C23 H23 118.5 . . ? C22 C23 H23 118.5 . . ? C23 C24 C19 117.7(7) . . ? C23 C24 C25 122.2(7) . . ? C19 C24 C25 120.1(7) . . ? C4 C25 C26 111.6(6) . . ? C4 C25 C24 111.1(6) . . ? C26 C25 C24 114.1(6) . . ? C4 C25 H25 106.5 . . ? C26 C25 H25 106.5 . . ? C24 C25 H25 106.5 . . ? C25 C26 C27 110.3(6) . . ? C25 C26 H26A 109.6 . . ? C27 C26 H26A 109.6 . . ? C25 C26 H26B 109.6 . . ? C27 C26 H26B 109.6 . . ? H26A C26 H26B 108.1 . . ? C28 C27 C26 114.0(6) . . ? C28 C27 H27A 108.7 . . ? C26 C27 H27A 108.7 . . ? C28 C27 H27B 108.7 . . ? C26 C27 H27B 108.7 . . ? H27A C27 H27B 107.6 . . ? C27 C28 C29 114.3(6) . . ? C27 C28 H28A 108.7 . . ? C29 C28 H28A 108.7 . . ? C27 C28 H28B 108.7 . . ? C29 C28 H28B 108.7 . . ? H28A C28 H28B 107.6 . . ? C30 C29 C28 113.3(6) . . ? C30 C29 H29B 108.9 . . ? C28 C29 H29B 108.9 . . ? C30 C29 H29A 108.9 . . ? C28 C29 H29A 108.9 . . ? H29B C29 H29A 107.7 . . ? C29 C30 C31 114.7(6) . . ? C29 C30 H30B 108.6 . . ? C31 C30 H30B 108.6 . . ? C29 C30 H30A 108.6 . . ? C31 C30 H30A 108.6 . . ? H30B C30 H30A 107.6 . . ? C30 C31 C32 113.6(6) . . ? C30 C31 H31A 108.8 . . ? C32 C31 H31A 108.8 . . ? C30 C31 H31B 108.8 . . ? C32 C31 H31B 108.8 . . ? H31A C31 H31B 107.7 . . ? C33 C32 C31 115.1(6) . . ? C33 C32 H32A 108.5 . . ? C31 C32 H32A 108.5 . . ? C33 C32 H32B 108.5 . . ? C31 C32 H32B 108.5 . . ? H32A C32 H32B 107.5 . . ? C34 C33 C32 114.7(6) . . ? C34 C33 H33B 108.6 . . ? C32 C33 H33B 108.6 . . ? C34 C33 H33A 108.6 . . ? C32 C33 H33A 108.6 . . ? H33B C33 H33A 107.6 . . ? C33 C34 C35 115.3(6) . . ? C33 C34 H34B 108.5 . . ? C35 C34 H34B 108.5 . . ? C33 C34 H34A 108.4 . . ? C35 C34 H34A 108.5 . . ? H34B C34 H34A 107.5 . . ? C36 C35 C34 114.1(6) . . ? C36 C35 H35B 108.7 . . ? C34 C35 H35B 108.7 . . ? C36 C35 H35A 108.7 . . ? C34 C35 H35A 108.7 . . ? H35B C35 H35A 107.6 . . ? C35 C36 H36B 109.5 . . ? C35 C36 H36A 109.5 . . ? H36B C36 H36A 109.5 . . ? C35 C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? C38 C37 C42 122.0(7) . . ? C38 C37 O37 120.7(7) . . ? C42 C37 O37 117.2(7) . . ? C39 C38 C37 119.9(7) . . ? C39 C38 H38 120.1 . . ? C37 C38 H38 120.0 . . ? C38 C39 O39 119.9(7) . . ? C38 C39 C40 121.1(7) . . ? O39 C39 C40 118.9(6) . . ? C41 C40 C39 118.1(7) . . ? C41 C40 C61 119.5(6) . . ? C39 C40 C61 122.3(7) . . ? C40 C41 C42 123.0(7) . . ? C40 C41 H41 118.5 . . ? C42 C41 H41 118.5 . . ? C37 C42 C41 115.8(7) . . ? C37 C42 C43 123.2(7) . . ? C41 C42 C43 121.0(7) . . ? C42 C43 C44 111.6(6) . . ? C42 C43 C22 111.3(6) . . ? C44 C43 C22 115.6(6) . . ? C42 C43 H43 105.8 . . ? C44 C43 H43 105.8 . . ? C22 C43 H43 105.8 . . ? C45 C44 C43 112.7(6) . . ? C45 C44 H44B 109.0 . . ? C43 C44 H44B 109.0 . . ? C45 C44 H44A 109.0 . . ? C43 C44 H44A 109.0 . . ? H44B C44 H44A 107.8 . . ? C46 C45 C44 113.3(6) . . ? C46 C45 H45A 108.9 . . ? C44 C45 H45A 108.9 . . ? C46 C45 H45B 108.9 . . ? C44 C45 H45B 108.9 . . ? H45A C45 H45B 107.7 . . ? C47 C46 C45 115.4(6) . . ? C47 C46 H46B 108.4 . . ? C45 C46 H46B 108.4 . . ? C47 C46 H46A 108.4 . . ? C45 C46 H46A 108.4 . . ? H46B C46 H46A 107.5 . . ? C46 C47 C48 113.5(6) . . ? C46 C47 H47A 108.9 . . ? C48 C47 H47A 108.9 . . ? C46 C47 H47B 108.9 . . ? C48 C47 H47B 108.9 . . ? H47A C47 H47B 107.7 . . ? C47 C48 C49 115.5(6) . . ? C47 C48 H48A 108.4 . . ? C49 C48 H48A 108.4 . . ? C47 C48 H48B 108.4 . . ? C49 C48 H48B 108.4 . . ? H48A C48 H48B 107.5 . . ? C50 C49 C48 114.3(6) . . ? C50 C49 H49A 108.7 . . ? C48 C49 H49A 108.7 . . ? C50 C49 H49B 108.7 . . ? C48 C49 H49B 108.7 . . ? H49A C49 H49B 107.6 . . ? C49 C50 C51 115.5(7) . . ? C49 C50 H50A 108.4 . . ? C51 C50 H50A 108.4 . . ? C49 C50 H50B 108.4 . . ? C51 C50 H50B 108.4 . . ? H50A C50 H50B 107.5 . . ? C52 C51 C50 113.6(7) . . ? C52 C51 H51A 108.9 . . ? C50 C51 H51A 108.9 . . ? C52 C51 H51B 108.9 . . ? C50 C51 H51B 108.9 . . ? H51A C51 H51B 107.7 . . ? C51 C52 C53 114.9(8) . . ? C51 C52 H52A 108.6 . . ? C53 C52 H52A 108.6 . . ? C51 C52 H52B 108.6 . . ? C53 C52 H52B 108.6 . . ? H52A C52 H52B 107.5 . . ? C54 C53 C52 113.3(9) . . ? C54 C53 H53A 108.9 . . ? C52 C53 H53A 108.9 . . ? C54 C53 H53B 108.9 . . ? C52 C53 H53B 108.9 . . ? H53A C53 H53B 107.7 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C60 C55 C56 121.0(7) . . ? C60 C55 O55 124.0(6) . . ? C56 C55 O55 115.0(7) . . ? C55 C56 C57 120.9(7) . . ? C55 C56 H32 119.6 . . ? C57 C56 H32 119.6 . . ? O57 C57 C58 124.2(6) . . ? O57 C57 C56 115.6(7) . . ? C58 C57 C56 120.2(6) . . ? C57 C58 C59 116.9(7) . . ? C57 C58 C7 120.0(6) . . ? C59 C58 C7 123.1(7) . . ? C60 C59 C58 125.0(7) . . ? C60 C59 H31 117.5 . . ? C58 C59 H31 117.5 . . ? C55 C60 C59 116.0(6) . . ? C55 C60 C61 121.0(6) . . ? C59 C60 C61 123.0(7) . . ? C60 C61 C62 114.6(6) . . ? C60 C61 C40 110.2(5) . . ? C62 C61 C40 113.5(6) . . ? C60 C61 H61 105.9 . . ? C62 C61 H61 105.9 . . ? C40 C61 H61 105.9 . . ? C61 C62 C63 113.3(6) . . ? C61 C62 H62A 108.9 . . ? C63 C62 H62A 108.9 . . ? C61 C62 H62B 108.9 . . ? C63 C62 H62B 108.9 . . ? H62A C62 H62B 107.7 . . ? C64 C63 C62 115.2(6) . . ? C64 C63 H63A 108.5 . . ? C62 C63 H63A 108.5 . . ? C64 C63 H63B 108.5 . . ? C62 C63 H63B 108.5 . . ? H63A C63 H63B 107.5 . . ? C63 C64 C65 114.7(6) . . ? C63 C64 H64A 108.6 . . ? C65 C64 H64A 108.6 . . ? C63 C64 H64B 108.6 . . ? C65 C64 H64B 108.6 . . ? H64A C64 H64B 107.6 . . ? C64 C65 C66 114.6(6) . . ? C64 C65 H65A 108.6 . . ? C66 C65 H65A 108.6 . . ? C64 C65 H65B 108.6 . . ? C66 C65 H65B 108.6 . . ? H65A C65 H65B 107.6 . . ? C67 C66 C65 115.2(6) . . ? C67 C66 H66A 108.5 . . ? C65 C66 H66A 108.5 . . ? C67 C66 H66B 108.5 . . ? C65 C66 H66B 108.5 . . ? H66A C66 H66B 107.5 . . ? C68 C67 C66 115.3(6) . . ? C68 C67 H67B 108.5 . . ? C66 C67 H67B 108.5 . . ? C68 C67 H67A 108.5 . . ? C66 C67 H67A 108.5 . . ? H67B C67 H67A 107.5 . . ? C67 C68 C69 114.8(6) . . ? C67 C68 H68A 108.6 . . ? C69 C68 H68A 108.6 . . ? C67 C68 H68B 108.6 . . ? C69 C68 H68B 108.6 . . ? H68A C68 H68B 107.5 . . ? C70 C69 C68 115.7(6) . . ? C70 C69 H69B 108.3 . . ? C68 C69 H69B 108.3 . . ? C70 C69 H69A 108.3 . . ? C68 C69 H69A 108.3 . . ? H69B C69 H69A 107.4 . . ? C69 C70 C71 113.0(7) . . ? C69 C70 H70B 109.0 . . ? C71 C70 H70B 109.0 . . ? C69 C70 H70A 109.0 . . ? C71 C70 H70A 109.0 . . ? H70B C70 H70A 107.8 . . ? C72 C71 C70 111.4(9) . . ? C72 C71 H71B 109.3 . . ? C70 C71 H71B 109.3 . . ? C72 C71 H71A 109.3 . . ? C70 C71 H71A 109.3 . . ? H71B C71 H71A 108.0 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C2C N1C C3C 125.9(8) . . ? C2C N1C C4C 118.9(7) . . ? C3C N1C C4C 114.7(7) . . ? C2C C1C H1CA 109.5 . . ? C2C C1C H1CB 109.5 . . ? H1CA C1C H1CB 109.5 . . ? C2C C1C H1CC 109.5 . . ? H1CA C1C H1CC 109.5 . . ? H1CB C1C H1CC 109.5 . . ? O1C C2C N1C 122.4(8) . . ? O1C C2C C1C 120.8(8) . . ? N1C C2C C1C 116.7(9) . . ? N1C C3C H3CB 109.5 . . ? N1C C3C H3CC 109.5 . . ? H3CB C3C H3CC 109.5 . . ? N1C C3C H3CA 109.5 . . ? H3CB C3C H3CA 109.5 . . ? H3CC C3C H3CA 109.5 . . ? N1C C4C H4CC 109.5 . . ? N1C C4C H4CA 109.5 . . ? H4CC C4C H4CA 109.5 . . ? N1C C4C H4CB 109.5 . . ? H4CC C4C H4CB 109.5 . . ? H4CA C4C H4CB 109.5 . . ? C2D N1D C4D 117.1(10) . . ? C2D N1D C3D 123.9(11) . . ? C4D N1D C3D 118.8(8) . . ? C2D C1D H1DA 109.5 . . ? C2D C1D H1DC 109.5 . . ? H1DA C1D H1DC 109.5 . . ? C2D C1D H1DB 109.5 . . ? H1DA C1D H1DB 109.5 . . ? H1DC C1D H1DB 109.5 . . ? O1D C2D N1D 121.0(11) . . ? O1D C2D C1D 122.6(11) . . ? N1D C2D C1D 116.4(14) . . ? N1D C3D H3DB 109.5 . . ? N1D C3D H3DA 109.5 . . ? H3DB C3D H3DA 109.5 . . ? N1D C3D H3DC 109.5 . . ? H3DB C3D H3DC 109.5 . . ? H3DA C3D H3DC 109.5 . . ? N1D C4D H4DC 109.5 . . ? N1D C4D H4DB 109.5 . . ? H4DC C4D H4DB 109.5 . . ? N1D C4D H4DA 109.5 . . ? H4DC C4D H4DA 109.5 . . ? H4DB C4D H4DA 109.5 . . ? C2E N1E C3E 122.9(13) . . ? C2E N1E C4E 119.3(9) . . ? C3E N1E C4E 117.6(12) . . ? C2E C1E H1EC 109.5 . . ? C2E C1E H1EA 109.5 . . ? H1EC C1E H1EA 109.5 . . ? C2E C1E H1EB 109.5 . . ? H1EC C1E H1EB 109.5 . . ? H1EA C1E H1EB 109.5 . . ? O1E C2E N1E 117.3(11) . . ? O1E C2E C1E 117.3(11) . . ? N1E C2E C1E 125.4(11) . . ? N1E C3E H3EB 109.5 . . ? N1E C3E H3EC 109.5 . . ? H3EB C3E H3EC 109.5 . . ? N1E C3E H3EA 109.5 . . ? H3EB C3E H3EA 109.5 . . ? H3EC C3E H3EA 109.5 . . ? N1E C4E H4EC 109.5 . . ? N1E C4E H4EA 109.5 . . ? H4EC C4E H4EA 109.5 . . ? N1E C4E H4EB 109.5 . . ? H4EC C4E H4EB 109.5 . . ? H4EA C4E H4EB 109.5 . . ? C2A N1A C3A 127.7(14) . . ? C2A N1A C4A 116.1(14) . . ? C3A N1A C4A 116.0(12) . . ? C2A C1A H1AA 109.5 . . ? C2A C1A H1AB 109.5 . . ? H1AA C1A H1AB 109.5 . . ? C2A C1A H1AC 109.4 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? N1A C2A C1A 116.1(15) . . ? N1A C2A O1A 103.9(13) . . ? C1A C2A O1A 128.9(13) . . ? N1A C3A H3AA 109.5 . . ? N1A C3A H3AB 109.5 . . ? H3AA C3A H3AB 109.5 . . ? N1A C3A H3AC 109.5 . . ? H3AA C3A H3AC 109.5 . . ? H3AB C3A H3AC 109.5 . . ? N1A C4A H4AA 109.5 . . ? N1A C4A H4AB 109.5 . . ? H4AA C4A H4AB 109.5 . . ? N1A C4A H4AC 109.5 . . ? H4AA C4A H4AC 109.5 . . ? H4AB C4A H4AC 109.5 . . ? C2B N1B C3B 122(2) . . ? C2B N1B C4B 115.2(19) . . ? C3B N1B C4B 121.5(19) . . ? C2B C1B H1BA 109.4 . . ? C2B C1B H1BB 109.5 . . ? H1BA C1B H1BB 109.5 . . ? C2B C1B H1BC 109.5 . . ? H1BA C1B H1BC 109.5 . . ? H1BB C1B H1BC 109.5 . . ? O1B C2B N1B 124(2) . . ? O1B C2B C1B 121(2) . . ? N1B C2B C1B 115(2) . . ? N1B C3B H3BA 109.5 . . ? N1B C3B H3BB 109.5 . . ? H3BA C3B H3BB 109.5 . . ? N1B C3B H3BC 109.4 . . ? H3BA C3B H3BC 109.5 . . ? H3BB C3B H3BC 109.5 . . ? N1B C4B H4BA 109.5 . . ? N1B C4B H4BB 109.5 . . ? H4BA C4B H4BB 109.5 . . ? N1B C4B H4BC 109.5 . . ? H4BA C4B H4BC 109.5 . . ? H4BB C4B H4BC 109.5 . . ? C2Z N1Z C3Z 131(3) . . ? C2Z N1Z C4Z 123(3) . . ? C3Z N1Z C4Z 104(2) . . ? C2Z C1Z H1ZA 109.4 . . ? C2Z C1Z H1ZB 109.4 . . ? H1ZA C1Z H1ZB 109.5 . . ? C2Z C1Z H1ZC 109.6 . . ? H1ZA C1Z H1ZC 109.5 . . ? H1ZB C1Z H1ZC 109.5 . . ? N1Z C2Z O1Z 117(4) . . ? N1Z C2Z C1Z 120(3) . . ? O1Z C2Z C1Z 113(3) . . ? N1Z C3Z H3ZC 109.5 . . ? N1Z C3Z H3ZB 109.5 . . ? H3ZC C3Z H3ZB 109.5 . . ? N1Z C3Z H3ZA 109.4 . . ? H3ZC C3Z H3ZA 109.5 . . ? H3ZB C3Z H3ZA 109.5 . . ? N1Z C4Z H4ZC 109.5 . . ? N1Z C4Z H4ZB 109.4 . . ? H4ZC C4Z H4ZB 109.5 . . ? N1Z C4Z H4ZA 109.5 . . ? H4ZC C4Z H4ZA 109.5 . . ? H4ZB C4Z H4ZA 109.5 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 20.50 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.660 _refine_diff_density_min -0.436 _refine_diff_density_rms 0.095