# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_gbrc6_30 _database_code_depnum_ccdc_archive 'CCDC 928625' #TrackingRef '18435_web_deposit_cif_file_0_HarshitaKumari_1362940490.gbrc6_30.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H72 O8, 2(C9 H17 N O2), 3(C H4 O), H2O' _chemical_formula_sum 'C73 H120 N2 O16' _chemical_formula_weight 1281.71 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.253(13) _cell_length_b 12.775(12) _cell_length_c 43.66(4) _cell_angle_alpha 90.00 _cell_angle_beta 93.319(12) _cell_angle_gamma 90.00 _cell_volume 7379(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7766 _cell_measurement_theta_min 0.93 _cell_measurement_theta_max 20.991 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.154 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2800 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _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 45917 _diffrn_reflns_av_R_equivalents 0.2026 _diffrn_reflns_av_sigmaI/netI 0.1539 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 0.93 _diffrn_reflns_theta_max 20.99 _reflns_number_total 7766 _reflns_number_gt 4414 _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+14.5907P] 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 7766 _refine_ls_number_parameters 849 _refine_ls_number_restraints 69 _refine_ls_R_factor_all 0.1493 _refine_ls_R_factor_gt 0.0868 _refine_ls_wR_factor_ref 0.2776 _refine_ls_wR_factor_gt 0.2262 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.133 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O -0.0030(4) 0.8100(4) 0.19761(11) 0.0538(14) Uani 1 1 d . . . H1 H 0.0077 0.8429 0.2136 0.081 Uiso 1 1 calc R . . N1 N 0.1838(4) 0.0010(4) 0.26912(13) 0.0454(16) Uani 1 1 d . . . H1A H 0.1591 0.0239 0.2517 0.054 Uiso 1 1 calc R . . H1B H 0.1989 -0.0642 0.2713 0.054 Uiso 1 1 calc R . . C1 C -0.0280(5) 0.7251(5) 0.13563(17) 0.0427(19) Uani 1 1 d . . . H1C H -0.0830 0.7239 0.1497 0.051 Uiso 1 1 calc R . . O2 O 0.1938(4) 1.1000(4) 0.16477(11) 0.0557(15) Uani 1 1 d . . . H2 H 0.1905 1.1145 0.1830 0.084 Uiso 1 1 calc R . . N2 N 0.5696(5) 0.2868(5) 0.16401(15) 0.0571(18) Uani 1 1 d . . . H2A H 0.5963 0.2928 0.1824 0.068 Uiso 1 1 calc R . . H2B H 0.5054 0.2781 0.1611 0.068 Uiso 1 1 calc R . . C2 C 0.0329(5) 0.8237(5) 0.14345(18) 0.0428(19) Uani 1 1 d . . . O3 O 0.3596(4) 1.1530(4) 0.13629(12) 0.0623(16) Uani 1 1 d . . . H3 H 0.4110 1.1777 0.1448 0.094 Uiso 1 1 calc R . . C3 C 0.0415(5) 0.8618(6) 0.17371(17) 0.0436(19) Uani 1 1 d . . . O4 O 0.6107(4) 0.8959(4) 0.11504(15) 0.0730(18) Uani 1 1 d . . . H4 H 0.6457 0.9379 0.1251 0.109 Uiso 1 1 calc R . . C4 C 0.0924(5) 0.9541(6) 0.18084(17) 0.044(2) Uani 1 1 d . . . H4B H 0.0940 0.9801 0.2008 0.053 Uiso 1 1 calc R . . O5 O 0.6051(4) 0.6859(4) 0.13082(12) 0.0584(15) Uani 1 1 d . . . H5 H 0.6121 0.7374 0.1199 0.088 Uiso 1 1 calc R . . C5 C 0.1410(6) 1.0079(5) 0.15835(17) 0.0435(19) Uani 1 1 d . . . O6 O 0.3907(3) 0.4040(3) 0.15107(11) 0.0436(13) Uani 1 1 d . . . H6 H 0.3372 0.3753 0.1458 0.065 Uiso 1 1 calc R . . C6 C 0.1389(5) 0.9726(5) 0.12790(17) 0.0422(19) Uani 1 1 d . . . O7 O 0.1926(3) 0.3426(3) 0.15628(10) 0.0409(12) Uani 1 1 d . . . H7 H 0.2532 0.3538 0.1552 0.061 Uiso 1 1 calc R . . C7 C 0.0833(6) 0.8810(6) 0.12173(17) 0.046(2) Uani 1 1 d . . . H7B H 0.0797 0.8564 0.1016 0.055 Uiso 1 1 calc R . . O8 O -0.0452(4) 0.6011(4) 0.18893(11) 0.0512(14) Uani 1 1 d . . . H8 H -0.0470 0.5601 0.2033 0.077 Uiso 1 1 calc R . . C8 C 0.1972(6) 1.0309(5) 0.10449(17) 0.047(2) Uani 1 1 d . . . H8A H 0.1943 1.1054 0.1097 0.057 Uiso 1 1 calc R . . O9 O 0.2190(4) 0.1349(4) 0.22297(11) 0.0494(14) Uani 1 1 d . . . C9 C 0.3083(6) 0.9992(5) 0.10676(16) 0.046(2) Uani 1 1 d . . . O10 O 0.2172(4) 0.3094(4) 0.21652(11) 0.0465(13) Uani 1 1 d . . . H10 H 0.2101 0.2922 0.1984 0.070 Uiso 1 1 calc R . . C10 C 0.3826(7) 1.0599(6) 0.12238(17) 0.049(2) Uani 1 1 d . . . C11 C 0.4814(7) 1.0267(6) 0.12510(18) 0.055(2) Uani 1 1 d . . . H11 H 0.5296 1.0675 0.1358 0.066 Uiso 1 1 calc R . . O12 O 0.6658(5) 0.4220(5) 0.20190(13) 0.0723(18) Uani 1 1 d . . . H12 H 0.6270 0.4029 0.1877 0.108 Uiso 1 1 calc R . . C12 C 0.5104(6) 0.9326(6) 0.11205(19) 0.053(2) Uani 1 1 d . . . O13 O 0.8264(4) 0.4703(4) 0.20968(14) 0.0664(16) Uani 1 1 d . . . C13 C 0.4409(6) 0.8689(5) 0.09570(17) 0.048(2) Uani 1 1 d . . . O14 O 0.5709(4) 0.1158(5) 0.20460(15) 0.0771(18) Uani 1 1 d . . . H14 H 0.5744 0.0580 0.1966 0.116 Uiso 1 1 calc R . . C14 C 0.3405(7) 0.9051(6) 0.09417(17) 0.052(2) Uani 1 1 d . . . H14B H 0.2918 0.8633 0.0840 0.062 Uiso 1 1 calc R . . O15 O 0.6966(5) -0.0263(5) 0.16712(18) 0.104(2) Uani 1 1 d . . . H15 H 0.6447 -0.0531 0.1729 0.156 Uiso 1 1 calc R . . C15 C 0.4731(6) 0.7684(5) 0.07983(17) 0.046(2) Uani 1 1 d . . . H15A H 0.5468 0.7715 0.0794 0.055 Uiso 1 1 calc R . . O16 O 0.7252(6) 0.0781(9) 0.24242(19) 0.143(4) Uani 1 1 d . . . H16 H 0.6970 0.0963 0.2261 0.214 Uiso 1 1 calc R . . C16 C 0.4493(6) 0.6703(5) 0.09825(17) 0.0412(19) Uani 1 1 d . . . OW17 O -0.0141(5) 0.9221(6) 0.25564(15) 0.081(2) Uani 1 1 d D . . HW1 H -0.066(4) 0.914(7) 0.2659(19) 0.09(3) Uiso 1 1 d D . . HW2 H 0.045(5) 0.948(11) 0.255(4) 0.21(7) Uiso 1 1 d D . . C17 C 0.5149(6) 0.6360(6) 0.12207(19) 0.045(2) Uani 1 1 d . . . C18 C 0.4927(6) 0.5473(5) 0.13899(17) 0.044(2) Uani 1 1 d . . . H18 H 0.5379 0.5255 0.1548 0.053 Uiso 1 1 calc R . . C19 C 0.4042(6) 0.4909(5) 0.13269(17) 0.0406(19) Uani 1 1 d . . . C20 C 0.3357(5) 0.5224(5) 0.10930(16) 0.0365(18) Uani 1 1 d . . . C21 C 0.3610(6) 0.6117(5) 0.09265(17) 0.0416(19) Uani 1 1 d . . . H21 H 0.3159 0.6334 0.0768 0.050 Uiso 1 1 calc R . . C22 C 0.2368(5) 0.4620(5) 0.10287(15) 0.0379(18) Uani 1 1 d . . . H22 H 0.2522 0.3883 0.1073 0.046 Uiso 1 1 calc R . . C23 C 0.1581(5) 0.4955(5) 0.12555(16) 0.0371(18) Uani 1 1 d . . . C24 C 0.1396(5) 0.4353(5) 0.15197(16) 0.0389(18) Uani 1 1 d . . . C25 C 0.0702(5) 0.4694(5) 0.17238(16) 0.0376(18) Uani 1 1 d . . . H25 H 0.0574 0.4288 0.1894 0.045 Uiso 1 1 calc R . . C26 C 0.0200(5) 0.5631(5) 0.16769(16) 0.0369(18) Uani 1 1 d . . . C27 C 0.0339(5) 0.6237(5) 0.14218(17) 0.0376(18) Uani 1 1 d . . . C28 C 0.1045(5) 0.5889(5) 0.12188(17) 0.0396(18) Uani 1 1 d . . . H28 H 0.1164 0.6304 0.1050 0.048 Uiso 1 1 calc R . . C29 C -0.0791(6) 0.7262(6) 0.10318(18) 0.052(2) Uani 1 1 d . . . H29A H -0.1147 0.7920 0.1000 0.063 Uiso 1 1 calc R . . H29B H -0.0273 0.7226 0.0884 0.063 Uiso 1 1 calc R . . C30 C -0.1531(6) 0.6367(6) 0.09715(19) 0.059(2) Uani 1 1 d . . . H30A H -0.2008 0.6364 0.1132 0.071 Uiso 1 1 calc R . . H30B H -0.1161 0.5712 0.0985 0.071 Uiso 1 1 calc R . . C31 C -0.2117(7) 0.6419(7) 0.0662(2) 0.074(3) Uani 1 1 d . . . H31A H -0.2505 0.7064 0.0653 0.088 Uiso 1 1 calc R . . H31B H -0.1637 0.6454 0.0503 0.088 Uiso 1 1 calc R . . C32 C -0.2825(9) 0.5523(9) 0.0591(3) 0.119(4) Uani 1 1 d U . . H32A H -0.3357 0.5529 0.0735 0.143 Uiso 1 1 calc R . . H32B H -0.2459 0.4869 0.0618 0.143 Uiso 1 1 calc R . . C34 C -0.3801(13) 0.4678(13) 0.0136(4) 0.194(6) Uani 1 1 d DU . . H34A H -0.4025 0.4813 -0.0074 0.291 Uiso 1 1 calc R . . H34B H -0.4373 0.4516 0.0252 0.291 Uiso 1 1 calc R . . H34C H -0.3341 0.4096 0.0143 0.291 Uiso 1 1 calc R . . C33 C -0.3301(11) 0.5583(10) 0.0262(3) 0.140(4) Uani 1 1 d DU . . H33A H -0.3784 0.6154 0.0254 0.168 Uiso 1 1 calc R . . H33B H -0.2770 0.5771 0.0128 0.168 Uiso 1 1 calc R . . C35 C 0.1496(7) 1.0192(6) 0.07114(17) 0.060(2) Uani 1 1 d . D . H35A H 0.1517 0.9459 0.0654 0.072 Uiso 1 1 calc R . . H35B H 0.0791 1.0396 0.0710 0.072 Uiso 1 1 calc R . . C36 C 0.2001(8) 1.0824(9) 0.0473(2) 0.086(3) Uani 1 1 d . . . H36A H 0.2720 1.0678 0.0482 0.103 Uiso 1 1 calc R A 1 H36B H 0.1906 1.1565 0.0509 0.103 Uiso 1 1 calc R A 1 C38 C 0.2094(9) 1.0682(10) -0.0096(2) 0.108(3) Uani 1 1 d U . . H38A H 0.2700 1.0260 -0.0065 0.129 Uiso 1 1 calc R B 1 H38B H 0.2297 1.1412 -0.0090 0.129 Uiso 1 1 calc R B 1 C39 C 0.1594(10) 1.0437(12) -0.0416(2) 0.122(5) Uani 1 1 d . D . H39C H 0.0868 1.0470 -0.0398 0.147 Uiso 1 1 calc R C 1 H39D H 0.1770 1.1001 -0.0551 0.147 Uiso 1 1 calc R C 1 C37 C 0.1489(12) 1.050(2) 0.0135(3) 0.094(4) Uani 0.74(3) 1 d PU D 1 H37A H 0.1318 0.9760 0.0137 0.113 Uiso 0.74(3) 1 calc PR D 1 H37B H 0.0866 1.0889 0.0098 0.113 Uiso 0.74(3) 1 calc PR D 1 C40 C 0.1788(17) 0.9559(15) -0.0553(4) 0.119(9) Uani 0.74(3) 1 d P D 1 H40A H 0.1414 0.9532 -0.0748 0.178 Uiso 0.74(3) 1 calc PR D 1 H40B H 0.1595 0.8982 -0.0428 0.178 Uiso 0.74(3) 1 calc PR D 1 H40C H 0.2498 0.9518 -0.0584 0.178 Uiso 0.74(3) 1 calc PR D 1 C37A C 0.164(4) 1.113(6) 0.0170(11) 0.099(4) Uani 0.26(3) 1 d PU D 2 H37C H 0.1712 1.1881 0.0157 0.118 Uiso 0.26(3) 1 calc PR D 2 H37D H 0.0926 1.0972 0.0150 0.118 Uiso 0.26(3) 1 calc PR D 2 C40A C 0.224(3) 1.022(4) -0.0696(9) 0.078(15) Uani 0.26(3) 1 d P D 2 H40D H 0.1798 1.0120 -0.0876 0.116 Uiso 0.26(3) 1 calc PR D 2 H40E H 0.2634 0.9596 -0.0658 0.116 Uiso 0.26(3) 1 calc PR D 2 H40F H 0.2679 1.0800 -0.0726 0.116 Uiso 0.26(3) 1 calc PR D 2 C41 C 0.4326(7) 0.7650(6) 0.04647(19) 0.057(2) Uani 1 1 d . . . H41A H 0.3593 0.7626 0.0458 0.068 Uiso 1 1 calc R . . H41B H 0.4561 0.7015 0.0370 0.068 Uiso 1 1 calc R . . C42 C 0.4666(7) 0.8611(6) 0.02788(19) 0.067(3) Uani 1 1 d . . . H42A H 0.4341 0.9232 0.0355 0.081 Uiso 1 1 calc R . . H42B H 0.5390 0.8700 0.0316 0.081 Uiso 1 1 calc R . . C43 C 0.4425(7) 0.8534(7) -0.00657(19) 0.070(3) Uani 1 1 d . . . H43A H 0.3739 0.8279 -0.0101 0.084 Uiso 1 1 calc R . . H43B H 0.4454 0.9230 -0.0154 0.084 Uiso 1 1 calc R . . C44 C 0.5129(7) 0.7826(7) -0.0231(2) 0.074(3) Uani 1 1 d . . . H44A H 0.5073 0.7122 -0.0150 0.089 Uiso 1 1 calc R . . H44B H 0.5818 0.8060 -0.0186 0.089 Uiso 1 1 calc R . . C45 C 0.4926(8) 0.7791(7) -0.0577(2) 0.077(3) Uani 1 1 d . . . H45A H 0.4240 0.7551 -0.0623 0.093 Uiso 1 1 calc R . . H45B H 0.4984 0.8492 -0.0659 0.093 Uiso 1 1 calc R . . C46 C 0.5652(7) 0.7073(8) -0.0731(2) 0.082(3) Uani 1 1 d . . . H46A H 0.5475 0.7047 -0.0947 0.124 Uiso 1 1 calc R . . H46B H 0.5612 0.6382 -0.0646 0.124 Uiso 1 1 calc R . . H46C H 0.6329 0.7335 -0.0698 0.124 Uiso 1 1 calc R . . C47 C 0.1965(6) 0.4667(5) 0.06917(16) 0.046(2) Uani 1 1 d . . . H47A H 0.2492 0.4439 0.0562 0.056 Uiso 1 1 calc R . . H47B H 0.1800 0.5387 0.0639 0.056 Uiso 1 1 calc R . . C48 C 0.1015(6) 0.3977(6) 0.06263(17) 0.052(2) Uani 1 1 d . . . H48A H 0.1122 0.3302 0.0725 0.063 Uiso 1 1 calc R . . H48B H 0.0440 0.4306 0.0715 0.063 Uiso 1 1 calc R . . C49 C 0.0781(7) 0.3814(6) 0.02874(19) 0.065(2) Uani 1 1 d . . . H49A H 0.1302 0.3377 0.0207 0.077 Uiso 1 1 calc R . . H49B H 0.0797 0.4486 0.0184 0.077 Uiso 1 1 calc R . . C50 C -0.0242(7) 0.3307(7) 0.0215(2) 0.076(3) Uani 1 1 d . . . H50A H -0.0772 0.3770 0.0278 0.091 Uiso 1 1 calc R . . H50B H -0.0284 0.2660 0.0330 0.091 Uiso 1 1 calc R . . C51 C -0.0418(7) 0.3060(7) -0.0148(2) 0.079(3) Uani 1 1 d . . . H51A H -0.0286 0.3688 -0.0264 0.095 Uiso 1 1 calc R . . H51B H 0.0054 0.2525 -0.0205 0.095 Uiso 1 1 calc R . . C52 C -0.1453(8) 0.2704(8) -0.0225(3) 0.109(4) Uani 1 1 d . . . H52A H -0.1534 0.2563 -0.0441 0.163 Uiso 1 1 calc R . . H52B H -0.1921 0.3238 -0.0172 0.163 Uiso 1 1 calc R . . H52C H -0.1582 0.2077 -0.0112 0.163 Uiso 1 1 calc R . . C53 C 0.2008(6) 0.0750(5) 0.29570(17) 0.049(2) Uani 1 1 d . . . H53A H 0.2718 0.0730 0.3025 0.059 Uiso 1 1 calc R . . H53B H 0.1625 0.0501 0.3125 0.059 Uiso 1 1 calc R . . C54 C 0.1710(5) 0.1892(5) 0.28890(16) 0.0397(18) Uani 1 1 d . . . C55 C 0.1824(6) 0.2453(6) 0.32053(17) 0.048(2) Uani 1 1 d . . . H55A H 0.1499 0.2032 0.3356 0.058 Uiso 1 1 calc R . . H55B H 0.2536 0.2498 0.3268 0.058 Uiso 1 1 calc R . . C56 C 0.1378(7) 0.3536(6) 0.32048(19) 0.060(2) Uani 1 1 d . . . H56A H 0.1762 0.3989 0.3076 0.072 Uiso 1 1 calc R . . H56B H 0.1429 0.3815 0.3412 0.072 Uiso 1 1 calc R . . C57 C 0.0281(7) 0.3532(6) 0.3087(2) 0.071(3) Uani 1 1 d . . . H57A H 0.0019 0.4241 0.3085 0.086 Uiso 1 1 calc R . . H57B H -0.0114 0.3115 0.3222 0.086 Uiso 1 1 calc R . . C58 C 0.0181(6) 0.3074(6) 0.2758(2) 0.061(2) Uani 1 1 d . . . H58A H 0.0553 0.3503 0.2621 0.073 Uiso 1 1 calc R . . H58B H -0.0524 0.3067 0.2685 0.073 Uiso 1 1 calc R . . C59 C 0.0604(5) 0.1951(5) 0.27647(18) 0.047(2) Uani 1 1 d . . . H59A H 0.0194 0.1518 0.2891 0.056 Uiso 1 1 calc R . . H59B H 0.0552 0.1667 0.2558 0.056 Uiso 1 1 calc R . . C60 C 0.2448(5) 0.2431(5) 0.26753(15) 0.0411(19) Uani 1 1 d . . . H60A H 0.2438 0.3177 0.2717 0.049 Uiso 1 1 calc R . . H60B H 0.3126 0.2184 0.2732 0.049 Uiso 1 1 calc R . . C61 C 0.2256(5) 0.2276(6) 0.23321(17) 0.0409(19) Uani 1 1 d . . . C62 C 0.6345(6) 0.2915(6) 0.13733(19) 0.055(2) Uani 1 1 d . . . H62A H 0.6106 0.3482 0.1241 0.066 Uiso 1 1 calc R . . H62B H 0.6255 0.2269 0.1258 0.066 Uiso 1 1 calc R . . C63 C 0.7471(6) 0.3070(6) 0.14478(18) 0.051(2) Uani 1 1 d . . . C64 C 0.7976(6) 0.2950(7) 0.1143(2) 0.063(2) Uani 1 1 d . . . H64A H 0.7789 0.3544 0.1014 0.075 Uiso 1 1 calc R . . H64B H 0.7711 0.2325 0.1041 0.075 Uiso 1 1 calc R . . C65 C 0.9132(7) 0.2874(8) 0.1172(2) 0.078(3) Uani 1 1 d . . . H65A H 0.9378 0.2731 0.0971 0.094 Uiso 1 1 calc R . . H65B H 0.9408 0.3542 0.1241 0.094 Uiso 1 1 calc R . . C66 C 0.9509(7) 0.2032(8) 0.1391(3) 0.091(4) Uani 1 1 d . . . H66A H 1.0240 0.2071 0.1418 0.110 Uiso 1 1 calc R . . H66B H 0.9333 0.1351 0.1306 0.110 Uiso 1 1 calc R . . C67 C 0.9045(6) 0.2158(8) 0.1705(3) 0.084(3) Uani 1 1 d . . . H67A H 0.9301 0.2795 0.1803 0.101 Uiso 1 1 calc R . . H67B H 0.9252 0.1574 0.1836 0.101 Uiso 1 1 calc R . . C68 C 0.7877(6) 0.2206(6) 0.1674(2) 0.065(2) Uani 1 1 d . . . H68A H 0.7623 0.2336 0.1874 0.078 Uiso 1 1 calc R . . H68B H 0.7619 0.1532 0.1603 0.078 Uiso 1 1 calc R . . C69 C 0.7709(6) 0.4169(6) 0.15833(18) 0.057(2) Uani 1 1 d . . . H69A H 0.8414 0.4319 0.1552 0.069 Uiso 1 1 calc R . . H69B H 0.7310 0.4674 0.1463 0.069 Uiso 1 1 calc R . . C70 C 0.7535(7) 0.4369(6) 0.1921(2) 0.058(2) Uani 1 1 d . . . C71 C 0.4768(8) 0.1247(9) 0.2194(3) 0.100(4) Uani 1 1 d . . . H71A H 0.4820 0.0878 0.2386 0.150 Uiso 1 1 calc R . . H71B H 0.4232 0.0950 0.2065 0.150 Uiso 1 1 calc R . . H71C H 0.4626 0.1971 0.2231 0.150 Uiso 1 1 calc R . . C72 C 0.7805(11) -0.0822(11) 0.1791(4) 0.149(5) Uani 1 1 d U . . H72A H 0.8142 -0.0426 0.1954 0.223 Uiso 1 1 calc R . . H72B H 0.8262 -0.0944 0.1632 0.223 Uiso 1 1 calc R . . H72C H 0.7587 -0.1481 0.1870 0.223 Uiso 1 1 calc R . . C73 C 0.7799(14) 0.1700(15) 0.2571(4) 0.198(8) Uani 1 1 d U . . H73A H 0.7319 0.2164 0.2656 0.297 Uiso 1 1 calc R . . H73B H 0.8159 0.2066 0.2419 0.297 Uiso 1 1 calc R . . H73C H 0.8269 0.1457 0.2731 0.297 Uiso 1 1 calc R . . 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 0.074(4) 0.054(3) 0.034(3) -0.008(3) 0.008(3) -0.010(3) N1 0.077(4) 0.028(3) 0.030(4) 0.004(3) -0.002(3) 0.009(3) C1 0.050(5) 0.040(4) 0.038(5) -0.002(4) -0.003(4) 0.002(4) O2 0.100(4) 0.037(3) 0.030(3) -0.002(2) 0.001(3) -0.010(3) N2 0.047(4) 0.071(5) 0.053(5) 0.002(4) 0.003(3) -0.005(3) C2 0.047(5) 0.038(4) 0.043(5) -0.004(4) 0.001(4) 0.008(4) O3 0.100(4) 0.039(3) 0.048(4) -0.008(3) 0.004(3) -0.013(3) C3 0.055(5) 0.041(5) 0.036(5) -0.002(4) 0.008(4) 0.000(4) O4 0.066(4) 0.063(4) 0.090(5) -0.003(3) 0.010(3) -0.019(3) C4 0.067(5) 0.040(5) 0.026(4) -0.004(4) 0.005(4) -0.001(4) O5 0.059(4) 0.055(3) 0.061(4) 0.003(3) 0.006(3) -0.007(3) C5 0.074(5) 0.025(4) 0.031(5) -0.005(4) -0.005(4) -0.003(4) O6 0.053(3) 0.041(3) 0.037(3) 0.003(3) -0.002(2) -0.001(2) C6 0.061(5) 0.030(4) 0.035(5) -0.003(4) -0.002(4) 0.004(4) O7 0.046(3) 0.037(3) 0.040(3) 0.005(2) 0.001(2) 0.001(2) C7 0.065(5) 0.044(5) 0.029(5) -0.001(4) 0.001(4) 0.012(4) O8 0.069(3) 0.044(3) 0.042(3) 0.000(3) 0.012(3) -0.004(3) C8 0.078(6) 0.030(4) 0.035(5) 0.001(4) 0.006(4) 0.002(4) O9 0.081(4) 0.032(3) 0.036(3) -0.005(2) 0.006(3) -0.005(3) C9 0.084(6) 0.030(4) 0.027(5) 0.004(4) 0.013(4) -0.003(4) O10 0.079(4) 0.037(3) 0.023(3) -0.002(3) -0.002(3) -0.007(3) C10 0.077(7) 0.036(5) 0.035(5) 0.003(4) 0.012(5) -0.012(5) C11 0.078(7) 0.044(5) 0.043(5) -0.004(4) 0.009(5) -0.020(5) O12 0.074(4) 0.093(4) 0.051(4) -0.019(3) 0.013(3) -0.022(3) C12 0.057(6) 0.050(5) 0.054(6) 0.007(5) 0.014(5) -0.007(5) O13 0.066(4) 0.080(4) 0.054(4) -0.010(3) 0.007(3) -0.020(3) C13 0.074(6) 0.034(4) 0.035(5) 0.005(4) 0.004(4) -0.017(4) O14 0.081(4) 0.074(4) 0.077(5) 0.011(3) 0.009(4) -0.017(3) C14 0.071(6) 0.051(5) 0.034(5) 0.008(4) 0.008(4) -0.011(5) O15 0.095(5) 0.096(5) 0.122(7) -0.020(5) 0.022(5) -0.012(4) C15 0.058(5) 0.048(5) 0.033(5) 0.004(4) 0.013(4) 0.001(4) O16 0.113(6) 0.236(11) 0.078(6) 0.073(7) -0.004(5) 0.028(7) C16 0.049(5) 0.039(4) 0.037(5) 0.002(4) 0.012(4) 0.002(4) OW17 0.071(5) 0.113(5) 0.060(4) -0.022(4) 0.022(4) -0.036(4) C17 0.043(5) 0.041(5) 0.050(6) -0.003(4) 0.009(4) -0.007(4) C18 0.054(5) 0.041(5) 0.037(5) -0.004(4) 0.001(4) 0.002(4) C19 0.057(5) 0.030(4) 0.036(5) -0.003(4) 0.011(4) -0.001(4) C20 0.051(5) 0.031(4) 0.028(4) -0.003(4) 0.005(4) 0.003(4) C21 0.051(5) 0.045(5) 0.030(5) 0.001(4) 0.007(4) 0.006(4) C22 0.058(5) 0.029(4) 0.026(4) 0.004(3) -0.001(4) 0.003(4) C23 0.049(4) 0.036(4) 0.026(4) -0.006(4) -0.002(4) -0.009(4) C24 0.043(4) 0.041(5) 0.031(5) 0.000(4) -0.006(4) -0.003(4) C25 0.047(4) 0.039(5) 0.027(4) 0.000(3) 0.001(4) -0.011(4) C26 0.038(4) 0.042(5) 0.032(5) -0.009(4) 0.005(4) -0.006(4) C27 0.044(4) 0.031(4) 0.038(5) -0.001(4) -0.001(4) -0.005(3) C28 0.048(5) 0.037(4) 0.033(5) -0.003(4) -0.003(4) -0.003(4) C29 0.066(5) 0.049(5) 0.040(5) -0.007(4) -0.012(4) 0.007(4) C30 0.061(5) 0.061(5) 0.055(6) -0.009(5) -0.008(5) 0.002(4) C31 0.075(6) 0.084(7) 0.059(7) -0.005(5) -0.021(5) -0.001(5) C32 0.122(7) 0.094(6) 0.134(8) -0.015(6) -0.068(6) -0.011(6) C34 0.202(9) 0.182(9) 0.194(9) -0.012(8) -0.027(8) -0.016(8) C33 0.143(6) 0.113(6) 0.156(7) -0.011(6) -0.062(6) -0.011(5) C35 0.093(6) 0.054(5) 0.032(5) -0.003(4) -0.006(5) 0.014(5) C36 0.102(8) 0.115(8) 0.041(6) 0.023(6) 0.013(5) 0.022(6) C38 0.109(6) 0.140(6) 0.075(5) -0.016(5) 0.009(5) 0.021(5) C39 0.159(12) 0.165(13) 0.042(7) -0.011(8) -0.014(7) 0.054(10) C37 0.101(7) 0.128(8) 0.055(6) 0.006(6) 0.008(5) 0.009(7) C40 0.19(2) 0.096(14) 0.071(13) -0.032(12) -0.027(13) 0.022(14) C37A 0.103(7) 0.126(8) 0.068(6) -0.005(6) 0.009(6) 0.014(6) C40A 0.08(3) 0.08(3) 0.08(3) 0.04(2) 0.04(2) 0.03(2) C41 0.080(6) 0.044(5) 0.050(6) 0.003(4) 0.026(5) 0.000(4) C42 0.104(7) 0.050(5) 0.050(6) 0.012(4) 0.029(5) -0.003(5) C43 0.104(7) 0.064(6) 0.046(6) 0.016(5) 0.026(5) 0.009(5) C44 0.098(7) 0.075(6) 0.051(6) 0.005(5) 0.028(5) 0.016(5) C45 0.105(7) 0.083(7) 0.046(6) 0.010(5) 0.027(6) 0.014(6) C46 0.095(7) 0.102(8) 0.052(6) -0.002(6) 0.019(5) 0.023(6) C47 0.070(5) 0.039(4) 0.029(5) -0.001(4) -0.001(4) -0.006(4) C48 0.072(6) 0.050(5) 0.034(5) -0.003(4) 0.000(4) -0.002(4) C49 0.103(7) 0.048(5) 0.039(6) 0.000(4) -0.016(5) -0.006(5) C50 0.085(7) 0.076(6) 0.064(7) -0.015(5) -0.028(5) 0.000(5) C51 0.086(7) 0.068(6) 0.082(8) 0.012(6) -0.011(6) 0.003(5) C52 0.110(9) 0.094(8) 0.116(10) 0.023(7) -0.041(8) -0.021(7) C53 0.063(5) 0.045(5) 0.038(5) 0.004(4) 0.005(4) 0.003(4) C54 0.052(5) 0.040(4) 0.028(4) -0.002(4) 0.006(4) 0.000(4) C55 0.057(5) 0.055(5) 0.033(5) -0.002(4) 0.007(4) -0.011(4) C56 0.083(7) 0.055(5) 0.042(5) -0.011(4) 0.011(5) -0.003(5) C57 0.093(7) 0.049(5) 0.074(7) -0.010(5) 0.029(6) 0.018(5) C58 0.063(6) 0.059(5) 0.061(6) -0.007(5) 0.002(5) 0.013(4) C59 0.050(5) 0.049(5) 0.042(5) -0.002(4) -0.002(4) -0.002(4) C60 0.055(5) 0.040(4) 0.028(5) -0.007(4) -0.002(4) -0.003(4) C61 0.046(5) 0.039(5) 0.038(5) 0.005(4) 0.009(4) 0.000(4) C62 0.064(6) 0.051(5) 0.050(6) 0.000(4) 0.006(5) -0.006(4) C63 0.051(5) 0.049(5) 0.051(6) -0.001(4) 0.003(4) -0.001(4) C64 0.064(6) 0.065(6) 0.060(6) -0.018(5) 0.009(5) -0.016(4) C65 0.076(7) 0.081(7) 0.081(8) -0.027(6) 0.025(6) -0.007(6) C66 0.064(6) 0.085(8) 0.127(10) -0.033(7) 0.026(7) 0.005(6) C67 0.060(6) 0.071(6) 0.118(10) 0.008(6) -0.013(6) 0.006(5) C68 0.061(6) 0.057(5) 0.075(7) -0.007(5) -0.002(5) -0.005(4) C69 0.065(5) 0.056(5) 0.050(6) 0.001(4) 0.005(4) -0.005(4) C70 0.063(6) 0.058(6) 0.056(6) -0.003(5) 0.015(6) -0.008(5) C71 0.083(7) 0.117(9) 0.101(9) 0.006(7) 0.017(7) -0.027(6) C72 0.143(8) 0.137(8) 0.161(10) -0.009(8) -0.035(8) 0.027(7) C73 0.192(11) 0.204(11) 0.194(11) 0.030(9) -0.024(9) -0.050(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 C3 1.395(8) . ? O1 H1 0.8200 . ? N1 C53 1.503(9) . ? N1 H1A 0.8600 . ? N1 H1B 0.8600 . ? C1 C2 1.524(10) . ? C1 C29 1.534(10) . ? C1 C27 1.551(10) . ? C1 H1C 0.9800 . ? O2 C5 1.389(8) . ? O2 H2 0.8200 . ? N2 C62 1.489(9) . ? N2 H2A 0.8600 . ? N2 H2B 0.8600 . ? C2 C7 1.398(10) . ? C2 C3 1.406(10) . ? O3 C10 1.377(9) . ? O3 H3 0.8200 . ? C3 C4 1.385(10) . ? O4 C12 1.409(9) . ? O4 H4 0.8200 . ? C4 C5 1.387(10) . ? C4 H4B 0.9300 . ? O5 C17 1.389(9) . ? O5 H5 0.8200 . ? C5 C6 1.403(10) . ? O6 C19 1.387(8) . ? O6 H6 0.8200 . ? C6 C7 1.401(10) . ? C6 C8 1.512(10) . ? O7 C24 1.384(8) . ? O7 H7 0.8200 . ? C7 H7B 0.9300 . ? O8 C26 1.391(8) . ? O8 H8 0.8200 . ? C8 C9 1.525(11) . ? C8 C35 1.560(11) . ? C8 H8A 0.9800 . ? O9 C61 1.266(8) . ? C9 C10 1.399(11) . ? C9 C14 1.399(10) . ? O10 C61 1.275(8) . ? O10 H10 0.8200 . ? C10 C11 1.376(11) . ? C11 C12 1.393(11) . ? C11 H11 0.9300 . ? O12 C70 1.276(9) . ? O12 H12 0.8200 . ? C12 C13 1.394(11) . ? O13 C70 1.274(10) . ? C13 C14 1.407(11) . ? C13 C15 1.531(10) . ? O14 C71 1.443(10) . ? O14 H14 0.8200 . ? C14 H14B 0.9300 . ? O15 C72 1.398(14) . ? O15 H15 0.8200 . ? C15 C41 1.523(11) . ? C15 C16 1.531(10) . ? C15 H15A 0.9800 . ? O16 C73 1.504(18) . ? O16 H16 0.8200 . ? C16 C17 1.387(10) . ? C16 C21 1.399(10) . ? OW17 HW1 0.85(2) . ? OW17 HW2 0.85(2) . ? C17 C18 1.393(10) . ? C18 C19 1.390(10) . ? C18 H18 0.9300 . ? C19 C20 1.387(10) . ? C20 C21 1.403(9) . ? C20 C22 1.533(10) . ? C21 H21 0.9300 . ? C22 C47 1.537(10) . ? C22 C23 1.540(9) . ? C22 H22 0.9800 . ? C23 C28 1.393(10) . ? C23 C24 1.419(9) . ? C24 C25 1.387(9) . ? C25 C26 1.378(9) . ? C25 H25 0.9300 . ? C26 C27 1.377(9) . ? C27 C28 1.399(9) . ? C28 H28 0.9300 . ? C29 C30 1.520(10) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C31 1.520(11) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.501(13) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.539(17) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C34 C33 1.428(14) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C35 C36 1.506(11) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C37A 1.43(5) . ? C36 C37 1.64(2) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C38 C37 1.347(17) . ? C38 C37A 1.45(5) . ? C38 C39 1.541(15) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.305(17) . ? C39 C40A 1.56(3) . ? C39 H39C 0.9700 . ? C39 H39D 0.9700 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C37A H37C 0.9700 . ? C37A H37D 0.9700 . ? C40A H40D 0.9600 . ? C40A H40E 0.9600 . ? C40A H40F 0.9600 . ? C41 C42 1.554(10) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.522(12) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C43 C44 1.511(11) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 C45 1.519(12) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 C46 1.516(12) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 C48 1.550(10) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 C49 1.508(11) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C50 1.520(12) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 C51 1.617(13) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C51 C52 1.466(13) . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 C54 1.536(10) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 C59 1.535(10) . ? C54 C60 1.552(9) . ? C54 C55 1.555(10) . ? C55 C56 1.504(10) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 C57 1.515(12) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 C58 1.547(12) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 C59 1.540(10) . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C60 C61 1.518(10) . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C62 C63 1.522(11) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C63 C64 1.531(11) . ? C63 C68 1.557(11) . ? C63 C69 1.548(11) . ? C64 C65 1.533(12) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C65 C66 1.506(14) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 C67 1.543(14) . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C67 C68 1.547(12) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? C69 C70 1.526(11) . ? C69 H69A 0.9700 . ? C69 H69B 0.9700 . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? C73 H73A 0.9600 . ? C73 H73B 0.9600 . ? C73 H73C 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 C3 O1 H1 109.5 . . ? C53 N1 H1A 120.0 . . ? C53 N1 H1B 120.0 . . ? H1A N1 H1B 120.0 . . ? C2 C1 C29 113.5(6) . . ? C2 C1 C27 112.4(6) . . ? C29 C1 C27 112.2(6) . . ? C2 C1 H1C 106.0 . . ? C29 C1 H1C 106.0 . . ? C27 C1 H1C 106.0 . . ? C5 O2 H2 109.5 . . ? C62 N2 H2A 120.0 . . ? C62 N2 H2B 120.0 . . ? H2A N2 H2B 120.0 . . ? C7 C2 C3 116.1(7) . . ? C7 C2 C1 123.2(7) . . ? C3 C2 C1 120.7(7) . . ? C10 O3 H3 109.5 . . ? C4 C3 O1 117.2(6) . . ? C4 C3 C2 121.2(7) . . ? O1 C3 C2 121.6(6) . . ? C12 O4 H4 109.5 . . ? C3 C4 C5 120.2(7) . . ? C3 C4 H4B 119.9 . . ? C5 C4 H4B 119.9 . . ? C17 O5 H5 109.5 . . ? O2 C5 C4 121.7(6) . . ? O2 C5 C6 116.5(6) . . ? C4 C5 C6 121.8(6) . . ? C19 O6 H6 109.5 . . ? C7 C6 C5 115.6(7) . . ? C7 C6 C8 124.4(7) . . ? C5 C6 C8 120.0(6) . . ? C24 O7 H7 109.5 . . ? C2 C7 C6 125.0(7) . . ? C2 C7 H7B 117.5 . . ? C6 C7 H7B 117.5 . . ? C26 O8 H8 109.5 . . ? C6 C8 C9 110.7(6) . . ? C6 C8 C35 112.9(6) . . ? C9 C8 C35 111.8(6) . . ? C6 C8 H8A 107.0 . . ? C9 C8 H8A 107.0 . . ? C35 C8 H8A 107.0 . . ? C10 C9 C14 116.5(8) . . ? C10 C9 C8 122.3(7) . . ? C14 C9 C8 121.2(7) . . ? C61 O10 H10 109.5 . . ? C11 C10 O3 117.5(7) . . ? C11 C10 C9 120.7(7) . . ? O3 C10 C9 121.8(8) . . ? C10 C11 C12 120.9(8) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? C70 O12 H12 109.5 . . ? C13 C12 C11 121.6(8) . . ? C13 C12 O4 116.4(7) . . ? C11 C12 O4 122.0(8) . . ? C12 C13 C14 115.3(7) . . ? C12 C13 C15 121.9(7) . . ? C14 C13 C15 122.8(7) . . ? C71 O14 H14 109.5 . . ? C9 C14 C13 125.0(8) . . ? C9 C14 H14B 117.5 . . ? C13 C14 H14B 117.5 . . ? C72 O15 H15 109.5 . . ? C41 C15 C16 114.0(6) . . ? C41 C15 C13 111.4(6) . . ? C16 C15 C13 112.2(5) . . ? C41 C15 H15A 106.2 . . ? C16 C15 H15A 106.2 . . ? C13 C15 H15A 106.2 . . ? C73 O16 H16 109.5 . . ? C17 C16 C21 116.3(7) . . ? C17 C16 C15 120.9(7) . . ? C21 C16 C15 122.8(7) . . ? HW1 OW17 HW2 146(10) . . ? C16 C17 O5 123.6(7) . . ? C16 C17 C18 120.8(7) . . ? O5 C17 C18 115.6(7) . . ? C19 C18 C17 121.2(7) . . ? C19 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C20 C19 O6 123.9(6) . . ? C20 C19 C18 120.3(7) . . ? O6 C19 C18 115.8(7) . . ? C19 C20 C21 116.9(7) . . ? C19 C20 C22 120.3(6) . . ? C21 C20 C22 122.8(7) . . ? C16 C21 C20 124.5(7) . . ? C16 C21 H21 117.7 . . ? C20 C21 H21 117.7 . . ? C20 C22 C47 113.7(6) . . ? C20 C22 C23 110.3(5) . . ? C47 C22 C23 113.2(6) . . ? C20 C22 H22 106.4 . . ? C47 C22 H22 106.4 . . ? C23 C22 H22 106.4 . . ? C28 C23 C24 116.5(6) . . ? C28 C23 C22 121.6(6) . . ? C24 C23 C22 121.8(6) . . ? O7 C24 C25 122.1(6) . . ? O7 C24 C23 117.6(6) . . ? C25 C24 C23 120.2(6) . . ? C26 C25 C24 120.7(6) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C27 C26 C25 121.5(6) . . ? C27 C26 O8 117.4(6) . . ? C25 C26 O8 121.2(6) . . ? C26 C27 C28 117.4(6) . . ? C26 C27 C1 121.6(6) . . ? C28 C27 C1 121.0(6) . . ? C23 C28 C27 123.7(7) . . ? C23 C28 H28 118.1 . . ? C27 C28 H28 118.1 . . ? C30 C29 C1 113.5(7) . . ? C30 C29 H29A 108.9 . . ? C1 C29 H29A 108.9 . . ? C30 C29 H29B 108.9 . . ? C1 C29 H29B 108.9 . . ? H29A C29 H29B 107.7 . . ? C29 C30 C31 114.4(7) . . ? C29 C30 H30A 108.7 . . ? C31 C30 H30A 108.7 . . ? C29 C30 H30B 108.7 . . ? C31 C30 H30B 108.7 . . ? H30A C30 H30B 107.6 . . ? C32 C31 C30 115.5(8) . . ? C32 C31 H31A 108.4 . . ? C30 C31 H31A 108.4 . . ? C32 C31 H31B 108.4 . . ? C30 C31 H31B 108.4 . . ? H31A C31 H31B 107.5 . . ? C31 C32 C33 111.8(10) . . ? C31 C32 H32A 109.3 . . ? C33 C32 H32A 109.3 . . ? C31 C32 H32B 109.3 . . ? C33 C32 H32B 109.3 . . ? H32A C32 H32B 107.9 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C34 C33 C32 118.5(13) . . ? C34 C33 H33A 107.7 . . ? C32 C33 H33A 107.7 . . ? C34 C33 H33B 107.7 . . ? C32 C33 H33B 107.7 . . ? H33A C33 H33B 107.1 . . ? C36 C35 C8 115.0(7) . . ? C36 C35 H35A 108.5 . . ? C8 C35 H35A 108.5 . . ? C36 C35 H35B 108.5 . . ? C8 C35 H35B 108.5 . . ? H35A C35 H35B 107.5 . . ? C37A C36 C35 130(3) . . ? C37A C36 C37 31(3) . . ? C35 C36 C37 108.0(10) . . ? C37A C36 H36A 111.2 . . ? C35 C36 H36A 110.1 . . ? C37 C36 H36A 110.1 . . ? C37A C36 H36B 81.3 . . ? C35 C36 H36B 110.1 . . ? C37 C36 H36B 110.1 . . ? H36A C36 H36B 108.4 . . ? C37 C38 C37A 35(2) . . ? C37 C38 C39 113.6(13) . . ? C37A C38 C39 129(2) . . ? C37 C38 H38A 108.9 . . ? C37A C38 H38A 118.7 . . ? C39 C38 H38A 108.9 . . ? C37 C38 H38B 108.9 . . ? C37A C38 H38B 74.3 . . ? C39 C38 H38B 108.9 . . ? H38A C38 H38B 107.7 . . ? C40 C39 C38 120.3(13) . . ? C40 C39 C40A 49.6(15) . . ? C38 C39 C40A 121.4(19) . . ? C40 C39 H39C 107.2 . . ? C38 C39 H39C 107.2 . . ? C40A C39 H39C 131.4 . . ? C40 C39 H39D 107.2 . . ? C38 C39 H39D 107.2 . . ? C40A C39 H39D 59.5 . . ? H39C C39 H39D 106.9 . . ? C38 C37 C36 113.4(14) . . ? C38 C37 H37A 108.9 . . ? C36 C37 H37A 108.9 . . ? C38 C37 H37B 108.9 . . ? C36 C37 H37B 108.9 . . ? H37A C37 H37B 107.7 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C36 C37A C38 120(4) . . ? C36 C37A H37C 107.3 . . ? C38 C37A H37C 107.3 . . ? C36 C37A H37D 107.3 . . ? C38 C37A H37D 107.3 . . ? H37C C37A H37D 106.9 . . ? C39 C40A H40D 109.5 . . ? C39 C40A H40E 109.5 . . ? H40D C40A H40E 109.5 . . ? C39 C40A H40F 109.5 . . ? H40D C40A H40F 109.5 . . ? H40E C40A H40F 109.5 . . ? C15 C41 C42 112.3(7) . . ? C15 C41 H41A 109.1 . . ? C42 C41 H41A 109.1 . . ? C15 C41 H41B 109.1 . . ? C42 C41 H41B 109.1 . . ? H41A C41 H41B 107.9 . . ? C43 C42 C41 114.5(7) . . ? C43 C42 H42A 108.6 . . ? C41 C42 H42A 108.6 . . ? C43 C42 H42B 108.6 . . ? C41 C42 H42B 108.6 . . ? H42A C42 H42B 107.6 . . ? C44 C43 C42 114.2(8) . . ? C44 C43 H43A 108.7 . . ? C42 C43 H43A 108.7 . . ? C44 C43 H43B 108.7 . . ? C42 C43 H43B 108.7 . . ? H43A C43 H43B 107.6 . . ? C43 C44 C45 114.5(8) . . ? C43 C44 H44A 108.6 . . ? C45 C44 H44A 108.6 . . ? C43 C44 H44B 108.6 . . ? C45 C44 H44B 108.6 . . ? H44A C44 H44B 107.6 . . ? C46 C45 C44 112.4(8) . . ? C46 C45 H45A 109.1 . . ? C44 C45 H45A 109.1 . . ? C46 C45 H45B 109.1 . . ? C44 C45 H45B 109.1 . . ? H45A C45 H45B 107.9 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C22 C47 C48 112.8(6) . . ? C22 C47 H47A 109.0 . . ? C48 C47 H47A 109.0 . . ? C22 C47 H47B 109.0 . . ? C48 C47 H47B 109.0 . . ? H47A C47 H47B 107.8 . . ? C49 C48 C47 112.2(6) . . ? C49 C48 H48A 109.2 . . ? C47 C48 H48A 109.2 . . ? C49 C48 H48B 109.2 . . ? C47 C48 H48B 109.2 . . ? H48A C48 H48B 107.9 . . ? C48 C49 C50 113.3(7) . . ? C48 C49 H49A 108.9 . . ? C50 C49 H49A 108.9 . . ? C48 C49 H49B 108.9 . . ? C50 C49 H49B 108.9 . . ? H49A C49 H49B 107.7 . . ? C49 C50 C51 111.3(8) . . ? C49 C50 H50A 109.4 . . ? C51 C50 H50A 109.4 . . ? C49 C50 H50B 109.4 . . ? C51 C50 H50B 109.4 . . ? H50A C50 H50B 108.0 . . ? C52 C51 C50 111.4(9) . . ? C52 C51 H51A 109.4 . . ? C50 C51 H51A 109.4 . . ? C52 C51 H51B 109.4 . . ? C50 C51 H51B 109.4 . . ? H51A C51 H51B 108.0 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N1 C53 C54 115.0(6) . . ? N1 C53 H53A 108.5 . . ? C54 C53 H53A 108.5 . . ? N1 C53 H53B 108.5 . . ? C54 C53 H53B 108.5 . . ? H53A C53 H53B 107.5 . . ? C59 C54 C53 110.2(6) . . ? C59 C54 C60 112.8(6) . . ? C53 C54 C60 111.9(6) . . ? C59 C54 C55 109.5(6) . . ? C53 C54 C55 104.8(6) . . ? C60 C54 C55 107.2(6) . . ? C56 C55 C54 113.9(7) . . ? C56 C55 H55A 108.8 . . ? C54 C55 H55A 108.8 . . ? C56 C55 H55B 108.8 . . ? C54 C55 H55B 108.8 . . ? H55A C55 H55B 107.7 . . ? C55 C56 C57 111.5(7) . . ? C55 C56 H56A 109.3 . . ? C57 C56 H56A 109.3 . . ? C55 C56 H56B 109.3 . . ? C57 C56 H56B 109.3 . . ? H56A C56 H56B 108.0 . . ? C56 C57 C58 110.2(6) . . ? C56 C57 H57A 109.6 . . ? C58 C57 H57A 109.6 . . ? C56 C57 H57B 109.6 . . ? C58 C57 H57B 109.6 . . ? H57A C57 H57B 108.1 . . ? C57 C58 C59 108.9(7) . . ? C57 C58 H58A 109.9 . . ? C59 C58 H58A 109.9 . . ? C57 C58 H58B 109.9 . . ? C59 C58 H58B 109.9 . . ? H58A C58 H58B 108.3 . . ? C54 C59 C58 113.1(6) . . ? C54 C59 H59A 109.0 . . ? C58 C59 H59A 109.0 . . ? C54 C59 H59B 109.0 . . ? C58 C59 H59B 109.0 . . ? H59A C59 H59B 107.8 . . ? C61 C60 C54 117.3(6) . . ? C61 C60 H60A 108.0 . . ? C54 C60 H60A 108.0 . . ? C61 C60 H60B 108.0 . . ? C54 C60 H60B 108.0 . . ? H60A C60 H60B 107.2 . . ? O9 C61 O10 124.2(7) . . ? O9 C61 C60 118.4(7) . . ? O10 C61 C60 117.5(6) . . ? N2 C62 C63 116.2(7) . . ? N2 C62 H62A 108.2 . . ? C63 C62 H62A 108.2 . . ? N2 C62 H62B 108.2 . . ? C63 C62 H62B 108.2 . . ? H62A C62 H62B 107.4 . . ? C62 C63 C64 105.9(7) . . ? C62 C63 C68 109.9(6) . . ? C64 C63 C68 109.1(7) . . ? C62 C63 C69 112.1(6) . . ? C64 C63 C69 109.5(6) . . ? C68 C63 C69 110.2(7) . . ? C63 C64 C65 114.9(7) . . ? C63 C64 H64A 108.5 . . ? C65 C64 H64A 108.5 . . ? C63 C64 H64B 108.5 . . ? C65 C64 H64B 108.5 . . ? H64A C64 H64B 107.5 . . ? C66 C65 C64 113.0(8) . . ? C66 C65 H65A 109.0 . . ? C64 C65 H65A 109.0 . . ? C66 C65 H65B 109.0 . . ? C64 C65 H65B 109.0 . . ? H65A C65 H65B 107.8 . . ? C65 C66 C67 110.9(8) . . ? C65 C66 H66A 109.5 . . ? C67 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? C67 C66 H66B 109.5 . . ? H66A C66 H66B 108.1 . . ? C66 C67 C68 112.0(9) . . ? C66 C67 H67A 109.2 . . ? C68 C67 H67A 109.2 . . ? C66 C67 H67B 109.2 . . ? C68 C67 H67B 109.2 . . ? H67A C67 H67B 107.9 . . ? C67 C68 C63 113.0(7) . . ? C67 C68 H68A 109.0 . . ? C63 C68 H68A 109.0 . . ? C67 C68 H68B 109.0 . . ? C63 C68 H68B 109.0 . . ? H68A C68 H68B 107.8 . . ? C70 C69 C63 118.8(7) . . ? C70 C69 H69A 107.6 . . ? C63 C69 H69A 107.6 . . ? C70 C69 H69B 107.6 . . ? C63 C69 H69B 107.6 . . ? H69A C69 H69B 107.0 . . ? O13 C70 O12 121.4(8) . . ? O13 C70 C69 119.1(7) . . ? O12 C70 C69 119.5(8) . . ? O14 C71 H71A 109.5 . . ? O14 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? O14 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? O15 C72 H72A 109.5 . . ? O15 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? O15 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? O16 C73 H73A 109.5 . . ? O16 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? O16 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C29 C1 C2 C7 -32.5(9) . . . . ? C27 C1 C2 C7 96.3(8) . . . . ? C29 C1 C2 C3 147.9(7) . . . . ? C27 C1 C2 C3 -83.4(8) . . . . ? C7 C2 C3 C4 3.6(10) . . . . ? C1 C2 C3 C4 -176.8(7) . . . . ? C7 C2 C3 O1 -178.2(6) . . . . ? C1 C2 C3 O1 1.5(10) . . . . ? O1 C3 C4 C5 178.0(6) . . . . ? C2 C3 C4 C5 -3.7(11) . . . . ? C3 C4 C5 O2 -179.2(7) . . . . ? C3 C4 C5 C6 1.2(11) . . . . ? O2 C5 C6 C7 -178.5(6) . . . . ? C4 C5 C6 C7 1.1(11) . . . . ? O2 C5 C6 C8 3.3(10) . . . . ? C4 C5 C6 C8 -177.1(7) . . . . ? C3 C2 C7 C6 -1.2(10) . . . . ? C1 C2 C7 C6 179.2(7) . . . . ? C5 C6 C7 C2 -1.1(11) . . . . ? C8 C6 C7 C2 177.0(7) . . . . ? C7 C6 C8 C9 -96.4(8) . . . . ? C5 C6 C8 C9 81.6(8) . . . . ? C7 C6 C8 C35 29.8(10) . . . . ? C5 C6 C8 C35 -152.2(7) . . . . ? C6 C8 C9 C10 -99.3(8) . . . . ? C35 C8 C9 C10 133.9(7) . . . . ? C6 C8 C9 C14 78.3(8) . . . . ? C35 C8 C9 C14 -48.5(9) . . . . ? C14 C9 C10 C11 -0.5(10) . . . . ? C8 C9 C10 C11 177.1(7) . . . . ? C14 C9 C10 O3 -178.6(6) . . . . ? C8 C9 C10 O3 -0.9(10) . . . . ? O3 C10 C11 C12 179.1(6) . . . . ? C9 C10 C11 C12 0.9(11) . . . . ? C10 C11 C12 C13 0.2(11) . . . . ? C10 C11 C12 O4 -178.7(7) . . . . ? C11 C12 C13 C14 -1.6(10) . . . . ? O4 C12 C13 C14 177.4(6) . . . . ? C11 C12 C13 C15 176.7(7) . . . . ? O4 C12 C13 C15 -4.3(10) . . . . ? C10 C9 C14 C13 -1.0(10) . . . . ? C8 C9 C14 C13 -178.7(7) . . . . ? C12 C13 C14 C9 2.1(11) . . . . ? C15 C13 C14 C9 -176.2(6) . . . . ? C12 C13 C15 C41 -129.2(8) . . . . ? C14 C13 C15 C41 49.0(9) . . . . ? C12 C13 C15 C16 101.7(8) . . . . ? C14 C13 C15 C16 -80.2(9) . . . . ? C41 C15 C16 C17 148.6(7) . . . . ? C13 C15 C16 C17 -83.6(8) . . . . ? C41 C15 C16 C21 -32.5(9) . . . . ? C13 C15 C16 C21 95.3(8) . . . . ? C21 C16 C17 O5 -179.3(6) . . . . ? C15 C16 C17 O5 -0.3(10) . . . . ? C21 C16 C17 C18 0.5(10) . . . . ? C15 C16 C17 C18 179.4(6) . . . . ? C16 C17 C18 C19 -0.3(10) . . . . ? O5 C17 C18 C19 179.4(6) . . . . ? C17 C18 C19 C20 -0.2(10) . . . . ? C17 C18 C19 O6 179.9(6) . . . . ? O6 C19 C20 C21 -179.5(6) . . . . ? C18 C19 C20 C21 0.6(9) . . . . ? O6 C19 C20 C22 1.5(10) . . . . ? C18 C19 C20 C22 -178.4(6) . . . . ? C17 C16 C21 C20 -0.1(10) . . . . ? C15 C16 C21 C20 -179.0(6) . . . . ? C19 C20 C21 C16 -0.4(10) . . . . ? C22 C20 C21 C16 178.5(6) . . . . ? C19 C20 C22 C47 -150.8(6) . . . . ? C21 C20 C22 C47 30.3(9) . . . . ? C19 C20 C22 C23 80.9(8) . . . . ? C21 C20 C22 C23 -98.0(7) . . . . ? C20 C22 C23 C28 77.9(8) . . . . ? C47 C22 C23 C28 -50.7(8) . . . . ? C20 C22 C23 C24 -99.2(7) . . . . ? C47 C22 C23 C24 132.2(7) . . . . ? C28 C23 C24 O7 -179.4(6) . . . . ? C22 C23 C24 O7 -2.2(9) . . . . ? C28 C23 C24 C25 0.8(10) . . . . ? C22 C23 C24 C25 178.1(6) . . . . ? O7 C24 C25 C26 178.9(6) . . . . ? C23 C24 C25 C26 -1.4(10) . . . . ? C24 C25 C26 C27 2.5(10) . . . . ? C24 C25 C26 O8 -176.1(6) . . . . ? C25 C26 C27 C28 -2.9(10) . . . . ? O8 C26 C27 C28 175.8(6) . . . . ? C25 C26 C27 C1 175.6(6) . . . . ? O8 C26 C27 C1 -5.7(9) . . . . ? C2 C1 C27 C26 103.0(8) . . . . ? C29 C1 C27 C26 -127.6(7) . . . . ? C2 C1 C27 C28 -78.6(8) . . . . ? C29 C1 C27 C28 50.8(9) . . . . ? C24 C23 C28 C27 -1.3(10) . . . . ? C22 C23 C28 C27 -178.6(6) . . . . ? C26 C27 C28 C23 2.4(10) . . . . ? C1 C27 C28 C23 -176.2(6) . . . . ? C2 C1 C29 C30 -170.7(6) . . . . ? C27 C1 C29 C30 60.5(8) . . . . ? C1 C29 C30 C31 174.6(7) . . . . ? C29 C30 C31 C32 177.7(9) . . . . ? C30 C31 C32 C33 -174.1(10) . . . . ? C31 C32 C33 C34 165.7(14) . . . . ? C6 C8 C35 C36 175.6(7) . . . . ? C9 C8 C35 C36 -58.8(9) . . . . ? C8 C35 C36 C37A -162(3) . . . . ? C8 C35 C36 C37 173.5(10) . . . . ? C37 C38 C39 C40 -100(3) . . . . ? C37A C38 C39 C40 -137(5) . . . . ? C37 C38 C39 C40A -158(3) . . . . ? C37A C38 C39 C40A 165(5) . . . . ? C37A C38 C37 C36 -52(4) . . . . ? C39 C38 C37 C36 -176.7(12) . . . . ? C37A C36 C37 C38 62(4) . . . . ? C35 C36 C37 C38 -156.1(15) . . . . ? C35 C36 C37A C38 -111(4) . . . . ? C37 C36 C37A C38 -61(5) . . . . ? C37 C38 C37A C36 73(6) . . . . ? C39 C38 C37A C36 147(3) . . . . ? C16 C15 C41 C42 -174.8(6) . . . . ? C13 C15 C41 C42 57.0(8) . . . . ? C15 C41 C42 C43 170.8(7) . . . . ? C41 C42 C43 C44 -76.9(10) . . . . ? C42 C43 C44 C45 -177.0(8) . . . . ? C43 C44 C45 C46 179.9(8) . . . . ? C20 C22 C47 C48 175.2(6) . . . . ? C23 C22 C47 C48 -58.0(8) . . . . ? C22 C47 C48 C49 -165.8(6) . . . . ? C47 C48 C49 C50 -169.8(7) . . . . ? C48 C49 C50 C51 -175.2(7) . . . . ? C49 C50 C51 C52 -172.3(8) . . . . ? N1 C53 C54 C59 55.3(8) . . . . ? N1 C53 C54 C60 -71.1(8) . . . . ? N1 C53 C54 C55 172.9(6) . . . . ? C59 C54 C55 C56 -50.6(8) . . . . ? C53 C54 C55 C56 -168.8(6) . . . . ? C60 C54 C55 C56 72.1(8) . . . . ? C54 C55 C56 C57 54.5(9) . . . . ? C55 C56 C57 C58 -58.1(9) . . . . ? C56 C57 C58 C59 59.0(9) . . . . ? C53 C54 C59 C58 167.3(6) . . . . ? C60 C54 C59 C58 -66.8(8) . . . . ? C55 C54 C59 C58 52.6(8) . . . . ? C57 C58 C59 C54 -57.7(9) . . . . ? C59 C54 C60 C61 -40.4(8) . . . . ? C53 C54 C60 C61 84.5(8) . . . . ? C55 C54 C60 C61 -161.0(6) . . . . ? C54 C60 C61 O9 -54.5(9) . . . . ? C54 C60 C61 O10 125.6(7) . . . . ? N2 C62 C63 C64 172.9(6) . . . . ? N2 C62 C63 C68 55.2(9) . . . . ? N2 C62 C63 C69 -67.7(9) . . . . ? C62 C63 C64 C65 -169.1(7) . . . . ? C68 C63 C64 C65 -50.8(9) . . . . ? C69 C63 C64 C65 69.8(9) . . . . ? C63 C64 C65 C66 53.2(10) . . . . ? C64 C65 C66 C67 -52.6(11) . . . . ? C65 C66 C67 C68 53.9(11) . . . . ? C66 C67 C68 C63 -54.6(10) . . . . ? C62 C63 C68 C67 167.3(7) . . . . ? C64 C63 C68 C67 51.6(9) . . . . ? C69 C63 C68 C67 -68.7(9) . . . . ? C62 C63 C69 C70 79.0(10) . . . . ? C64 C63 C69 C70 -163.8(8) . . . . ? C68 C63 C69 C70 -43.8(10) . . . . ? C63 C69 C70 O13 124.2(8) . . . . ? C63 C69 C70 O12 -57.2(11) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 20.99 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.503 _refine_diff_density_min -0.451 _refine_diff_density_rms 0.064 data_rsgb_11 _database_code_depnum_ccdc_archive 'CCDC 928626' #TrackingRef '18436_web_deposit_cif_file_1_HarshitaKumari_1362940490.rsgb_11.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H48 O8, C9 H17 N O2, 2(C H4 O), 5.63(O)' _chemical_formula_sum 'C51 H73 N O17.63' _chemical_formula_weight 982.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.554(6) _cell_length_b 17.839(7) _cell_length_c 20.092(8) _cell_angle_alpha 104.263(5) _cell_angle_beta 92.785(5) _cell_angle_gamma 91.068(5) _cell_volume 5394(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 11266 _cell_measurement_theta_min ? _cell_measurement_theta_max 20.8 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2108 _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _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 35037 _diffrn_reflns_av_R_equivalents 0.0741 _diffrn_reflns_av_sigmaI/netI 0.0814 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.05 _diffrn_reflns_theta_max 20.80 _reflns_number_total 11266 _reflns_number_gt 7022 _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+13.0614P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11266 _refine_ls_number_parameters 1262 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.1274 _refine_ls_R_factor_gt 0.0769 _refine_ls_wR_factor_ref 0.2482 _refine_ls_wR_factor_gt 0.2070 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 1.880 _refine_ls_shift/su_mean 0.003 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 C1 C 0.1952(4) 0.6568(3) 0.2757(3) 0.0312(16) Uani 1 1 d . . . C2 C 0.2556(4) 0.6701(4) 0.2307(3) 0.0356(17) Uani 1 1 d . . . H2 H 0.2385 0.6902 0.1938 0.043 Uiso 1 1 calc R . . C3 C 0.3405(4) 0.6538(3) 0.2407(3) 0.0307(16) Uani 1 1 d . . . C4 C 0.3692(4) 0.6273(3) 0.2971(3) 0.0291(16) Uani 1 1 d . . . C5 C 0.3067(4) 0.6155(3) 0.3410(3) 0.0311(16) Uani 1 1 d . . . H5 H 0.3245 0.5973 0.3789 0.037 Uiso 1 1 calc R . . C6 C 0.2199(4) 0.6289(3) 0.3325(3) 0.0292(16) Uani 1 1 d . . . C7 C 0.0206(4) 0.3931(4) 0.2834(3) 0.0354(17) Uani 1 1 d . . . C8 C -0.0179(4) 0.4617(4) 0.2811(3) 0.0338(17) Uani 1 1 d . . . H8 H -0.0714 0.4614 0.2583 0.041 Uiso 1 1 calc R . . C9 C 0.0245(4) 0.5306(4) 0.3132(3) 0.0299(16) Uani 1 1 d . . . C10 C 0.1045(4) 0.5337(4) 0.3468(3) 0.0311(16) Uani 1 1 d . . . C11 C 0.1402(4) 0.4635(4) 0.3472(3) 0.0308(16) Uani 1 1 d . . . H11 H 0.1947 0.4642 0.3685 0.037 Uiso 1 1 calc R . . C12 C 0.1001(4) 0.3924(4) 0.3180(3) 0.0290(16) Uani 1 1 d . . . C13 C 0.3409(4) 0.2556(3) 0.1789(3) 0.0293(16) Uani 1 1 d . . . C14 C 0.2554(4) 0.2365(4) 0.1585(3) 0.0348(17) Uani 1 1 d . . . H14 H 0.2407 0.2097 0.1134 0.042 Uiso 1 1 calc R . . C15 C 0.1917(4) 0.2569(4) 0.2045(4) 0.0360(17) Uani 1 1 d . . . C16 C 0.2108(4) 0.2961(4) 0.2722(3) 0.0319(16) Uani 1 1 d . . . C17 C 0.2975(4) 0.3152(3) 0.2909(3) 0.0305(16) Uani 1 1 d . . . H17 H 0.3121 0.3421 0.3360 0.037 Uiso 1 1 calc R . . C18 C 0.3638(4) 0.2963(3) 0.2456(3) 0.0280(15) Uani 1 1 d . . . C19 C 0.5319(4) 0.5246(4) 0.2041(3) 0.0334(17) Uani 1 1 d . . . C20 C 0.5559(4) 0.4542(4) 0.1665(3) 0.0349(17) Uani 1 1 d . . . H20 H 0.5882 0.4510 0.1282 0.042 Uiso 1 1 calc R . . C21 C 0.5318(4) 0.3868(4) 0.1858(3) 0.0336(17) Uani 1 1 d . . . C22 C 0.4834(4) 0.3903(4) 0.2427(3) 0.0277(15) Uani 1 1 d . . . C23 C 0.4602(4) 0.4639(4) 0.2790(3) 0.0310(16) Uani 1 1 d . . . H23 H 0.4258 0.4674 0.3162 0.037 Uiso 1 1 calc R . . C24 C 0.4856(4) 0.5324(4) 0.2627(3) 0.0318(16) Uani 1 1 d . . . C25 C 0.1529(4) 0.6108(3) 0.3799(3) 0.0298(16) Uani 1 1 d . . . H25 H 0.1102 0.6513 0.3844 0.036 Uiso 1 1 calc R . . C26 C 0.1890(4) 0.6135(4) 0.4525(3) 0.0362(17) Uani 1 1 d . . . H26A H 0.2219 0.6616 0.4704 0.043 Uiso 1 1 calc R . . H26B H 0.2277 0.5712 0.4506 0.043 Uiso 1 1 calc R . . C27 C 0.1180(4) 0.6076(5) 0.5013(3) 0.053(2) Uani 1 1 d . . . H27A H 0.0787 0.6494 0.5022 0.063 Uiso 1 1 calc R . . H27B H 0.0857 0.5592 0.4835 0.063 Uiso 1 1 calc R . . C28 C 0.1523(5) 0.6116(6) 0.5743(4) 0.074(3) Uani 1 1 d . . . H28A H 0.1906 0.5699 0.5738 0.112 Uiso 1 1 calc R . . H28B H 0.1050 0.6071 0.6022 0.112 Uiso 1 1 calc R . . H28C H 0.1827 0.6601 0.5928 0.112 Uiso 1 1 calc R . . C29 C 0.1408(4) 0.3169(4) 0.3234(3) 0.0339(17) Uani 1 1 d . . . H29 H 0.0955 0.2763 0.3094 0.041 Uiso 1 1 calc R . . C30 C 0.1701(4) 0.3186(4) 0.3973(3) 0.0395(18) Uani 1 1 d . . . H30A H 0.2025 0.2728 0.3975 0.047 Uiso 1 1 calc R . . H30B H 0.2082 0.3634 0.4154 0.047 Uiso 1 1 calc R . . C31 C 0.0955(4) 0.3218(5) 0.4442(4) 0.054(2) Uani 1 1 d . . . H31A H 0.0595 0.3644 0.4400 0.065 Uiso 1 1 calc R . . H31B H 0.0607 0.2744 0.4287 0.065 Uiso 1 1 calc R . . C32 C 0.1235(5) 0.3320(5) 0.5193(4) 0.069(3) Uani 1 1 d . . . H32A H 0.1581 0.2894 0.5242 0.104 Uiso 1 1 calc R . . H32B H 0.0736 0.3334 0.5459 0.104 Uiso 1 1 calc R . . H32C H 0.1566 0.3795 0.5355 0.104 Uiso 1 1 calc R . . C33 C 0.4574(4) 0.3196(3) 0.2673(3) 0.0301(16) Uani 1 1 d . . . H33 H 0.4922 0.2770 0.2435 0.036 Uiso 1 1 calc R . . C34 C 0.4796(4) 0.3319(4) 0.3445(3) 0.0340(16) Uani 1 1 d . . . H34A H 0.4502 0.3769 0.3694 0.041 Uiso 1 1 calc R . . H34B H 0.4585 0.2874 0.3592 0.041 Uiso 1 1 calc R . . C35 C 0.5766(4) 0.3436(4) 0.3631(3) 0.0429(18) Uani 1 1 d . . . H35A H 0.6059 0.2977 0.3400 0.052 Uiso 1 1 calc R . . H35B H 0.5983 0.3868 0.3468 0.052 Uiso 1 1 calc R . . C36 C 0.5967(5) 0.3592(5) 0.4398(4) 0.063(2) Uani 1 1 d . . . H36A H 0.5696 0.4056 0.4627 0.095 Uiso 1 1 calc R . . H36B H 0.6579 0.3653 0.4491 0.095 Uiso 1 1 calc R . . H36C H 0.5755 0.3165 0.4562 0.095 Uiso 1 1 calc R . . C37 C 0.4638(4) 0.6107(3) 0.3080(3) 0.0304(16) Uani 1 1 d . . . H37 H 0.4969 0.6497 0.2923 0.037 Uiso 1 1 calc R . . C38 C 0.4932(4) 0.6187(4) 0.3827(3) 0.0407(18) Uani 1 1 d . . . H38A H 0.4661 0.5775 0.3987 0.049 Uiso 1 1 calc R . . H38B H 0.4739 0.6675 0.4101 0.049 Uiso 1 1 calc R . . C39 C 0.5909(4) 0.6158(5) 0.3943(4) 0.057(2) Uani 1 1 d . . . H39A H 0.6112 0.5704 0.3623 0.068 Uiso 1 1 calc R . . H39B H 0.6175 0.6610 0.3842 0.068 Uiso 1 1 calc R . . C40 C 0.6192(6) 0.6130(6) 0.4657(4) 0.094(3) Uani 1 1 d . . . H40A H 0.5992 0.6575 0.4978 0.141 Uiso 1 1 calc R . . H40B H 0.6809 0.6127 0.4699 0.141 Uiso 1 1 calc R . . H40C H 0.5957 0.5669 0.4753 0.141 Uiso 1 1 calc R . . O41 O 0.1121(3) 0.6745(3) 0.2611(2) 0.0441(12) Uani 1 1 d . . . H41 H 0.0811 0.6659 0.2903 0.066 Uiso 1 1 calc R . . O42 O 0.3941(3) 0.6655(2) 0.1912(2) 0.0381(11) Uani 1 1 d . . . H42 H 0.4434 0.6545 0.2008 0.057 Uiso 1 1 calc R . . O43 O -0.0190(3) 0.3225(2) 0.2500(2) 0.0461(12) Uani 1 1 d . . . H43 H -0.0646 0.3300 0.2309 0.069 Uiso 1 1 calc R . . O44 O -0.0131(3) 0.6008(2) 0.3123(2) 0.0404(12) Uani 1 1 d . . . H44 H -0.0600 0.5924 0.2910 0.061 Uiso 1 1 calc R . . O45 O 0.4049(3) 0.2364(2) 0.1341(2) 0.0354(11) Uani 1 1 d . . . H45 H 0.3838 0.2134 0.0962 0.053 Uiso 1 1 calc R . . O46 O 0.1079(3) 0.2340(3) 0.1790(2) 0.0496(13) Uani 1 1 d . . . H46 H 0.0745 0.2484 0.2096 0.074 Uiso 1 1 calc R . . O47 O 0.5514(3) 0.5924(2) 0.1857(2) 0.0429(12) Uani 1 1 d . . . H47 H 0.5781 0.5825 0.1505 0.064 Uiso 1 1 calc R . . O48 O 0.5589(3) 0.3179(2) 0.1472(2) 0.0461(13) Uani 1 1 d . . . H48 H 0.5865 0.3257 0.1157 0.069 Uiso 1 1 calc R . . C49 C 0.6255(4) 1.1469(3) 0.2168(3) 0.0311(16) Uani 1 1 d . . . C50 C 0.7092(4) 1.1612(4) 0.2021(3) 0.0358(17) Uani 1 1 d . . . H50 H 0.7201 1.1728 0.1606 0.043 Uiso 1 1 calc R . . C51 C 0.7757(4) 1.1584(3) 0.2480(3) 0.0311(16) Uani 1 1 d . . . C52 C 0.7624(4) 1.1423(3) 0.3108(3) 0.0294(16) Uani 1 1 d . . . C53 C 0.6768(4) 1.1291(3) 0.3238(3) 0.0300(16) Uani 1 1 d . . . H53 H 0.6659 1.1184 0.3657 0.036 Uiso 1 1 calc R . . C54 C 0.6070(4) 1.1307(3) 0.2788(3) 0.0281(15) Uani 1 1 d . . . C55 C 0.4185(4) 0.8829(3) 0.1978(3) 0.0271(15) Uani 1 1 d . . . C56 C 0.3956(4) 0.9440(4) 0.1694(3) 0.0303(16) Uani 1 1 d . . . H56 H 0.3586 0.9350 0.1304 0.036 Uiso 1 1 calc R . . C57 C 0.4283(4) 1.0184(4) 0.1996(3) 0.0286(16) Uani 1 1 d . . . C58 C 0.4848(4) 1.0324(4) 0.2568(3) 0.0277(15) Uani 1 1 d . . . C59 C 0.5093(4) 0.9697(4) 0.2808(3) 0.0297(16) Uani 1 1 d . . . H59 H 0.5502 0.9781 0.3174 0.036 Uiso 1 1 calc R . . C60 C 0.4768(4) 0.8942(4) 0.2539(3) 0.0283(16) Uani 1 1 d . . . C61 C 0.7659(4) 0.7701(4) 0.2424(3) 0.0336(17) Uani 1 1 d . . . C62 C 0.6987(4) 0.7429(4) 0.1938(3) 0.0344(17) Uani 1 1 d . . . H62 H 0.7091 0.7098 0.1515 0.041 Uiso 1 1 calc R . . C63 C 0.6158(4) 0.7657(3) 0.2094(3) 0.0307(16) Uani 1 1 d . . . C64 C 0.5986(4) 0.8112(3) 0.2734(3) 0.0290(16) Uani 1 1 d . . . C65 C 0.6684(4) 0.8369(3) 0.3208(3) 0.0298(16) Uani 1 1 d . . . H65 H 0.6578 0.8678 0.3639 0.036 Uiso 1 1 calc R . . C66 C 0.7528(4) 0.8181(3) 0.3061(3) 0.0294(16) Uani 1 1 d . . . C67 C 0.9530(4) 1.0475(4) 0.3075(3) 0.0308(16) Uani 1 1 d . . . C68 C 0.9900(4) 0.9757(4) 0.2896(3) 0.0325(16) Uani 1 1 d . . . H68 H 1.0418 0.9701 0.2680 0.039 Uiso 1 1 calc R . . C69 C 0.9489(4) 0.9119(4) 0.3044(3) 0.0292(16) Uani 1 1 d . . . C70 C 0.8720(4) 0.9195(4) 0.3379(3) 0.0310(16) Uani 1 1 d . . . C71 C 0.8379(4) 0.9925(4) 0.3537(3) 0.0274(15) Uani 1 1 d . . . H71 H 0.7855 0.9982 0.3745 0.033 Uiso 1 1 calc R . . C72 C 0.8765(4) 1.0575(4) 0.3406(3) 0.0291(16) Uani 1 1 d . . . C73 C 0.5153(4) 1.1139(4) 0.2937(3) 0.0290(16) Uani 1 1 d . . . H73 H 0.4791 1.1490 0.2750 0.035 Uiso 1 1 calc R . . C74 C 0.5002(4) 1.1310(4) 0.3708(3) 0.0389(13) Uani 1 1 d U . . H74A H 0.5257 1.1815 0.3934 0.047 Uiso 1 1 calc R . . H74B H 0.5292 1.0929 0.3902 0.047 Uiso 1 1 calc R . . C75 C 0.4042(4) 1.1298(4) 0.3859(3) 0.0396(13) Uani 1 1 d U . . H75A H 0.3753 1.1689 0.3678 0.047 Uiso 1 1 calc R . . H75B H 0.3783 1.0798 0.3626 0.047 Uiso 1 1 calc R . . C76 C 0.3912(5) 1.1449(6) 0.4616(4) 0.086(3) Uani 1 1 d . . . H76A H 0.4104 1.1015 0.4781 0.129 Uiso 1 1 calc R . . H76B H 0.3312 1.1520 0.4695 0.129 Uiso 1 1 calc R . . H76C H 0.4237 1.1906 0.4857 0.129 Uiso 1 1 calc R . . C77 C 0.5054(4) 0.8311(4) 0.2888(3) 0.0299(16) Uani 1 1 d . . . H77 H 0.4699 0.7847 0.2675 0.036 Uiso 1 1 calc R . . C78 C 0.4886(4) 0.8519(4) 0.3654(3) 0.0438(13) Uani 1 1 d U . . H78A H 0.5106 0.8116 0.3857 0.053 Uiso 1 1 calc R . . H78B H 0.5199 0.8998 0.3876 0.053 Uiso 1 1 calc R . . C79 C 0.3937(4) 0.8613(4) 0.3788(3) 0.0447(14) Uani 1 1 d U . . H79A H 0.3625 0.8128 0.3586 0.054 Uiso 1 1 calc R . . H79B H 0.3708 0.9001 0.3569 0.054 Uiso 1 1 calc R . . C80 C 0.3801(5) 0.8856(7) 0.4557(4) 0.098(4) Uani 1 1 d . . . H80A H 0.3927 0.8433 0.4759 0.146 Uiso 1 1 calc R . . H80B H 0.3213 0.8996 0.4627 0.146 Uiso 1 1 calc R . . H80C H 0.4176 0.9291 0.4769 0.146 Uiso 1 1 calc R . . C81 C 0.8280(4) 0.8508(4) 0.3567(3) 0.0332(16) Uani 1 1 d . . . H81 H 0.8704 0.8101 0.3517 0.040 Uiso 1 1 calc R . . C82 C 0.8053(4) 0.8711(4) 0.4322(3) 0.0353(17) Uani 1 1 d . . . H82A H 0.7673 0.9146 0.4400 0.042 Uiso 1 1 calc R . . H82B H 0.7741 0.8274 0.4414 0.042 Uiso 1 1 calc R . . C83 C 0.8833(5) 0.8915(5) 0.4822(4) 0.056(2) Uani 1 1 d . . . H83A H 0.9141 0.9356 0.4734 0.067 Uiso 1 1 calc R . . H83B H 0.9216 0.8483 0.4742 0.067 Uiso 1 1 calc R . . C84 C 0.8601(5) 0.9109(5) 0.5570(4) 0.072(3) Uani 1 1 d . . . H84A H 0.8239 0.9549 0.5658 0.086 Uiso 1 1 calc R . . H84B H 0.9117 0.9226 0.5863 0.086 Uiso 1 1 calc R . . H84C H 0.8300 0.8674 0.5662 0.086 Uiso 1 1 calc R . . C85 C 0.8367(4) 1.1367(3) 0.3615(3) 0.0288(16) Uani 1 1 d . . . H85 H 0.8810 1.1748 0.3576 0.035 Uiso 1 1 calc R . . C86 C 0.8138(4) 1.1557(4) 0.4364(3) 0.0367(17) Uani 1 1 d . . . H86A H 0.7750 1.1154 0.4434 0.044 Uiso 1 1 calc R . . H86B H 0.7836 1.2040 0.4467 0.044 Uiso 1 1 calc R . . C87 C 0.8922(4) 1.1630(4) 0.4857(3) 0.0428(18) Uani 1 1 d . . . H87A H 0.9262 1.2085 0.4839 0.051 Uiso 1 1 calc R . . H87B H 0.9273 1.1182 0.4705 0.051 Uiso 1 1 calc R . . C88 C 0.8705(5) 1.1691(4) 0.5599(4) 0.055(2) Uani 1 1 d . . . H88A H 0.8311 1.2101 0.5740 0.082 Uiso 1 1 calc R . . H88B H 0.9222 1.1799 0.5891 0.082 Uiso 1 1 calc R . . H88C H 0.8444 1.1211 0.5634 0.082 Uiso 1 1 calc R . . O89 O 0.5624(3) 1.1500(2) 0.1663(2) 0.0390(12) Uani 1 1 d . . . H89 H 0.5150 1.1408 0.1792 0.047 Uiso 1 1 calc R . . O90 O 0.8567(3) 1.1735(3) 0.2279(2) 0.0470(13) Uani 1 1 d . . . H90 H 0.8929 1.1708 0.2582 0.056 Uiso 1 1 calc R . . O91 O 0.3793(3) 0.8127(2) 0.1652(2) 0.0371(11) Uani 1 1 d . . . H91 H 0.3959 0.7794 0.1841 0.045 Uiso 1 1 calc R . . O92 O 0.4064(3) 1.0802(2) 0.1739(2) 0.0387(11) Uani 1 1 d . . . H92 H 0.3728 1.0656 0.1403 0.046 Uiso 1 1 calc R . . O93 O 0.8462(3) 0.7434(2) 0.2219(2) 0.0428(12) Uani 1 1 d . . . H93 H 0.8827 0.7606 0.2531 0.051 Uiso 1 1 calc R . . O94 O 0.5487(3) 0.7478(2) 0.1615(2) 0.0373(11) Uani 1 1 d . . . H94 H 0.5656 0.7209 0.1255 0.045 Uiso 1 1 calc R . . O95 O 0.9915(3) 1.1108(2) 0.2921(2) 0.0386(11) Uani 1 1 d . . . H95 H 1.0358 1.0979 0.2724 0.046 Uiso 1 1 calc R . . O96 O 0.9811(3) 0.8391(2) 0.2854(2) 0.0401(12) Uani 1 1 d . . . H96 H 1.0262 0.8410 0.2663 0.048 Uiso 1 1 calc R . . C97 C 0.2683(6) 0.5382(4) 0.0594(4) 0.060(2) Uani 1 1 d U . . H97A H 0.2142 0.5567 0.0783 0.072 Uiso 1 1 calc R . . H97B H 0.3143 0.5699 0.0876 0.072 Uiso 1 1 calc R . . C98 C 0.2781(5) 0.4546(4) 0.0644(3) 0.0441(19) Uani 1 1 d . . . C99 C 0.2639(6) 0.4530(4) 0.1402(4) 0.058(2) Uani 1 1 d . . . H99A H 0.2815 0.4035 0.1472 0.069 Uiso 1 1 calc R . . H99B H 0.3005 0.4929 0.1706 0.069 Uiso 1 1 calc R . . C100 C 0.1709(6) 0.4654(5) 0.1598(4) 0.072(3) Uani 1 1 d . . . H10G H 0.1656 0.4593 0.2061 0.086 Uiso 1 1 calc R . . H10H H 0.1558 0.5179 0.1596 0.086 Uiso 1 1 calc R . . C101 C 0.1094(6) 0.4098(6) 0.1116(4) 0.077(3) Uani 1 1 d . . . H10K H 0.0509 0.4222 0.1240 0.092 Uiso 1 1 calc R . . H10L H 0.1196 0.3578 0.1161 0.092 Uiso 1 1 calc R . . C102 C 0.1192(5) 0.4127(5) 0.0375(4) 0.072(3) Uani 1 1 d . . . H10I H 0.1022 0.4628 0.0316 0.086 Uiso 1 1 calc R . . H10J H 0.0816 0.3734 0.0074 0.086 Uiso 1 1 calc R . . C103 C 0.2135(5) 0.3990(4) 0.0175(4) 0.054(2) Uani 1 1 d . . . H10A H 0.2278 0.3465 0.0184 0.065 Uiso 1 1 calc R . . H10B H 0.2184 0.4038 -0.0292 0.065 Uiso 1 1 calc R . . C104 C 0.3711(5) 0.4265(4) 0.0501(4) 0.053(2) Uani 1 1 d . . . H10C H 0.4110 0.4688 0.0721 0.064 Uiso 1 1 calc R . . H10D H 0.3812 0.3849 0.0725 0.064 Uiso 1 1 calc R . . C105 C 0.3934(5) 0.3986(5) -0.0235(4) 0.0465(19) Uani 1 1 d . . . N106 N 0.2701(5) 0.5488(4) -0.0116(3) 0.085(2) Uani 1 1 d U . . H10T H 0.2763 0.5096 -0.0456 0.103 Uiso 1 1 calc R . . H10Z H 0.2649 0.5942 -0.0186 0.103 Uiso 1 1 calc R . . O107 O 0.3789(3) 0.4392(3) -0.0657(3) 0.0597(15) Uani 1 1 d . . . O108 O 0.4265(4) 0.3341(3) -0.0399(2) 0.0649(15) Uani 1 1 d . . . H108 H 0.4364 0.3240 -0.0808 0.078 Uiso 1 1 calc R . . C109 C 0.3144(5) 0.0673(5) -0.1483(4) 0.060(2) Uani 1 1 d . . . H10E H 0.3228 0.0126 -0.1672 0.073 Uiso 1 1 calc R . . H10F H 0.3001 0.0902 -0.1863 0.073 Uiso 1 1 calc R . . C110 C 0.2391(5) 0.0767(4) -0.1013(4) 0.053(2) Uani 1 1 d . . . C111 C 0.2177(5) 0.1618(4) -0.0733(4) 0.059(2) Uani 1 1 d . . . H11G H 0.2637 0.1870 -0.0406 0.070 Uiso 1 1 calc R . . H11H H 0.2158 0.1869 -0.1110 0.070 Uiso 1 1 calc R . . C112 C 0.1343(6) 0.1734(5) -0.0389(4) 0.073(3) Uani 1 1 d . . . H11I H 0.1240 0.2283 -0.0239 0.087 Uiso 1 1 calc R . . H11J H 0.1372 0.1525 0.0014 0.087 Uiso 1 1 calc R . . C113 C 0.0588(6) 0.1325(6) -0.0890(5) 0.085(3) Uani 1 1 d . . . H11M H 0.0054 0.1386 -0.0655 0.102 Uiso 1 1 calc R . . H11N H 0.0528 0.1562 -0.1276 0.102 Uiso 1 1 calc R . . C114 C 0.0762(5) 0.0471(6) -0.1150(4) 0.077(3) Uani 1 1 d . . . H11K H 0.0304 0.0223 -0.1480 0.093 Uiso 1 1 calc R . . H11L H 0.0773 0.0227 -0.0769 0.093 Uiso 1 1 calc R . . C115 C 0.1622(5) 0.0367(5) -0.1489(4) 0.056(2) Uani 1 1 d . . . H11C H 0.1586 0.0573 -0.1893 0.067 Uiso 1 1 calc R . . H11D H 0.1725 -0.0182 -0.1641 0.067 Uiso 1 1 calc R . . C116 C 0.2555(5) 0.0336(5) -0.0448(4) 0.056(2) Uani 1 1 d . . . H11E H 0.1996 0.0203 -0.0307 0.068 Uiso 1 1 calc R . . H11F H 0.2817 -0.0147 -0.0660 0.068 Uiso 1 1 calc R . . C117 C 0.3095(5) 0.0699(4) 0.0201(4) 0.0464(19) Uani 1 1 d . . . N118 N 0.3968(4) 0.1041(4) -0.1123(3) 0.0610(18) Uani 1 1 d . . . H11A H 0.3981 0.1274 -0.0693 0.073 Uiso 1 1 calc R . . H11B H 0.4429 0.1018 -0.1346 0.073 Uiso 1 1 calc R . . O119 O 0.3660(4) 0.1215(3) 0.0220(2) 0.0738(18) Uani 1 1 d . . . H119 H 0.3678 0.1305 -0.0160 0.089 Uiso 1 1 calc R . . O120 O 0.2956(3) 0.0460(3) 0.0721(2) 0.0472(13) Uani 1 1 d . . . C121 C 0.7588(6) 0.3620(6) 0.2415(6) 0.094(3) Uani 1 1 d . . . H12A H 0.7745 0.4058 0.2789 0.141 Uiso 1 1 calc R . . H12B H 0.7526 0.3167 0.2588 0.141 Uiso 1 1 calc R . . H12C H 0.7053 0.3711 0.2194 0.141 Uiso 1 1 calc R . . O122 O 0.8264(4) 0.3503(4) 0.1915(4) 0.093(2) Uani 1 1 d . . . H122 H 0.8041 0.3426 0.1525 0.139 Uiso 1 1 calc R . . C123 C -0.2349(6) 0.5883(7) 0.2732(7) 0.125(5) Uani 1 1 d . . . H12D H -0.2379 0.6337 0.3103 0.188 Uiso 1 1 calc R . . H12E H -0.2319 0.5433 0.2913 0.188 Uiso 1 1 calc R . . H12F H -0.2853 0.5840 0.2428 0.188 Uiso 1 1 calc R . . O124 O -0.1576(4) 0.5943(3) 0.2350(3) 0.0763(17) Uani 1 1 d . . . H124 H -0.1585 0.5586 0.2003 0.114 Uiso 1 1 calc R . . C125 C 0.2130(6) 0.0867(5) 0.2604(5) 0.079(3) Uani 1 1 d . . . H12G H 0.2540 0.1056 0.2337 0.119 Uiso 1 1 calc R . . H12H H 0.2311 0.0381 0.2677 0.119 Uiso 1 1 calc R . . H12I H 0.2093 0.1234 0.3040 0.119 Uiso 1 1 calc R . . O126 O 0.1314(4) 0.0766(4) 0.2248(3) 0.087(2) Uani 1 1 d . . . H126 H 0.1362 0.0513 0.1852 0.131 Uiso 1 1 calc R . . C127 C 0.1994(6) 0.8713(6) 0.2772(5) 0.086(3) Uani 1 1 d . . . H12L H 0.2489 0.8811 0.2535 0.129 Uiso 1 1 calc R . . H12M H 0.2103 0.8293 0.2981 0.129 Uiso 1 1 calc R . . H12N H 0.1879 0.9169 0.3121 0.129 Uiso 1 1 calc R . . O128 O 0.1302(4) 0.8526(4) 0.2317(4) 0.0847(19) Uani 1 1 d . . . H128 H 0.1447 0.8231 0.1961 0.127 Uiso 1 1 calc R . . OW1 O 0.1569(5) -0.0327(4) 0.1008(4) 0.103(4) Uiso 0.94(2) 1 d P . . OW2 O 0.0505(8) 0.0992(7) 0.0826(6) 0.091(6) Uiso 0.534(19) 1 d P . . OW3 O 0.2019(5) 0.8089(5) 0.1140(4) 0.105(4) Uiso 0.89(2) 1 d P . . OW4 O 0.0322(8) 0.6247(7) 0.1200(6) 0.195(7) Uiso 1.00(3) 1 d . . . OW5 O 0.2894(7) 0.6805(6) -0.0703(5) 0.079(5) Uiso 0.557(17) 1 d P . . OW6 O 0.2561(10) 0.8345(10) -0.0076(7) 0.070(8) Uiso 0.43(3) 1 d P . . OW7 O 0.4606(10) 0.9821(10) -0.0435(8) 0.139(9) Uiso 0.53(2) 1 d P . . OW8 O 0.1221(9) 0.6730(8) 0.0375(7) 0.230(9) Uiso 1.00(3) 1 d . . . OW9 O 0.4016(8) 0.6930(7) -0.0126(6) 0.082(5) Uiso 0.505(13) 1 d P A 1 OW10 O 0.5348(8) 0.2208(8) -0.0253(7) 0.093(5) Uiso 0.495(13) 1 d P A 2 OW11 O 0.1798(10) 0.7704(9) -0.0728(8) 0.077(8) Uiso 0.372(18) 1 d P . . OW12 O 0.3322(13) 0.8450(9) -0.0049(8) 0.122(9) Uiso 0.50(3) 1 d P . . OW13 O -0.1026(9) 0.5003(7) 0.1041(6) 0.098(6) Uiso 0.60(2) 1 d P B 1 OW14 O -0.1575(14) 0.4605(12) 0.1083(9) 0.106(9) Uiso 0.40(2) 1 d P B 2 OW15 O 0.064(2) 0.696(2) -0.069(2) 0.35(3) Uiso 0.56(4) 1 d P . . OW16 O 0.1085(6) 0.8412(6) -0.0840(5) 0.159(6) Uiso 0.98(2) 1 d P . . OW17 O 0.230(3) 0.886(3) 0.019(2) 0.13(2) Uiso 0.21(3) 1 d P . . OW18 O 0.4174(8) 0.8990(7) -0.0249(6) 0.143(7) Uiso 0.76(2) 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.022(4) 0.035(4) 0.042(4) 0.020(3) 0.000(3) -0.001(3) C2 0.038(5) 0.040(4) 0.036(4) 0.023(3) 0.002(3) -0.004(3) C3 0.028(4) 0.032(4) 0.038(4) 0.018(3) 0.012(3) -0.006(3) C4 0.025(4) 0.030(4) 0.035(4) 0.012(3) 0.001(3) -0.003(3) C5 0.035(5) 0.031(4) 0.027(4) 0.008(3) 0.001(3) -0.005(3) C6 0.023(4) 0.028(4) 0.038(4) 0.012(3) 0.001(3) 0.000(3) C7 0.034(4) 0.031(4) 0.046(4) 0.016(3) 0.012(4) -0.001(4) C8 0.021(4) 0.048(5) 0.037(4) 0.020(4) 0.003(3) 0.000(4) C9 0.023(4) 0.034(4) 0.038(4) 0.018(3) 0.000(3) 0.003(3) C10 0.029(4) 0.038(4) 0.033(4) 0.019(3) 0.007(3) -0.001(3) C11 0.021(4) 0.045(5) 0.031(4) 0.018(3) 0.005(3) -0.002(3) C12 0.019(4) 0.040(4) 0.032(4) 0.017(3) 0.003(3) 0.002(3) C13 0.028(4) 0.031(4) 0.033(4) 0.016(3) 0.004(3) -0.001(3) C14 0.033(5) 0.035(4) 0.037(4) 0.009(3) -0.003(4) -0.004(3) C15 0.026(4) 0.033(4) 0.048(5) 0.011(3) 0.001(4) -0.008(3) C16 0.029(4) 0.031(4) 0.040(5) 0.018(3) -0.003(3) -0.004(3) C17 0.034(4) 0.029(4) 0.031(4) 0.013(3) -0.002(3) -0.007(3) C18 0.027(4) 0.027(4) 0.034(4) 0.013(3) 0.002(3) -0.001(3) C19 0.028(4) 0.038(5) 0.038(4) 0.017(4) 0.006(3) -0.003(3) C20 0.023(4) 0.043(5) 0.041(4) 0.014(4) 0.010(3) -0.004(3) C21 0.025(4) 0.034(4) 0.040(4) 0.007(4) 0.002(3) -0.002(3) C22 0.020(4) 0.035(4) 0.030(4) 0.012(3) 0.001(3) 0.000(3) C23 0.020(4) 0.041(5) 0.034(4) 0.015(3) -0.001(3) -0.004(3) C24 0.029(4) 0.033(4) 0.035(4) 0.013(3) -0.001(3) -0.002(3) C25 0.023(4) 0.034(4) 0.033(4) 0.010(3) 0.004(3) 0.005(3) C26 0.026(4) 0.047(4) 0.035(4) 0.011(3) 0.002(3) -0.004(3) C27 0.036(4) 0.088(6) 0.037(5) 0.020(4) 0.005(4) 0.000(4) C28 0.062(6) 0.126(8) 0.038(5) 0.022(5) 0.016(4) -0.001(5) C29 0.023(4) 0.037(4) 0.046(4) 0.018(3) 0.001(3) -0.008(3) C30 0.033(4) 0.048(4) 0.047(5) 0.029(4) 0.010(3) 0.003(3) C31 0.038(4) 0.081(6) 0.058(5) 0.042(4) 0.014(4) 0.002(4) C32 0.059(6) 0.106(7) 0.057(6) 0.045(5) 0.020(4) 0.014(5) C33 0.028(4) 0.031(4) 0.034(4) 0.014(3) 0.003(3) 0.001(3) C34 0.033(4) 0.035(4) 0.038(4) 0.018(3) 0.002(3) -0.001(3) C35 0.032(4) 0.056(5) 0.044(5) 0.019(4) -0.007(3) 0.000(3) C36 0.045(5) 0.090(6) 0.054(5) 0.021(5) -0.014(4) -0.010(4) C37 0.032(4) 0.032(4) 0.032(4) 0.017(3) 0.002(3) -0.006(3) C38 0.031(4) 0.043(4) 0.046(5) 0.010(3) -0.001(3) -0.010(3) C39 0.036(5) 0.072(6) 0.056(5) 0.006(4) -0.006(4) -0.001(4) C40 0.061(6) 0.148(10) 0.065(7) 0.016(6) -0.018(5) 0.007(6) O41 0.032(3) 0.059(3) 0.053(3) 0.035(3) 0.007(2) 0.007(2) O42 0.032(3) 0.040(3) 0.050(3) 0.025(2) 0.006(2) -0.005(2) O43 0.030(3) 0.042(3) 0.067(3) 0.018(3) -0.006(2) -0.005(2) O44 0.028(3) 0.041(3) 0.058(3) 0.022(2) -0.004(2) 0.001(2) O45 0.030(3) 0.046(3) 0.031(3) 0.011(2) 0.004(2) -0.003(2) O46 0.034(3) 0.054(3) 0.059(3) 0.010(3) 0.004(2) -0.013(2) O47 0.046(3) 0.037(3) 0.054(3) 0.022(2) 0.022(2) -0.003(2) O48 0.050(3) 0.038(3) 0.052(3) 0.010(2) 0.026(2) 0.000(2) C49 0.032(4) 0.031(4) 0.034(4) 0.016(3) -0.004(3) 0.001(3) C50 0.035(5) 0.046(4) 0.034(4) 0.027(3) 0.002(4) -0.009(3) C51 0.027(4) 0.031(4) 0.039(4) 0.017(3) 0.002(4) -0.010(3) C52 0.029(4) 0.029(4) 0.032(4) 0.012(3) 0.000(3) -0.001(3) C53 0.031(4) 0.033(4) 0.028(4) 0.013(3) -0.001(3) -0.002(3) C54 0.028(4) 0.031(4) 0.029(4) 0.013(3) 0.003(3) -0.002(3) C55 0.021(4) 0.032(4) 0.030(4) 0.011(3) 0.004(3) -0.006(3) C56 0.018(4) 0.048(5) 0.029(4) 0.016(3) -0.001(3) -0.002(3) C57 0.025(4) 0.032(4) 0.037(4) 0.023(3) 0.007(3) 0.000(3) C58 0.021(4) 0.038(4) 0.026(4) 0.012(3) 0.002(3) -0.005(3) C59 0.022(4) 0.042(4) 0.031(4) 0.020(3) 0.001(3) -0.002(3) C60 0.018(4) 0.038(4) 0.034(4) 0.019(3) 0.005(3) -0.005(3) C61 0.029(4) 0.029(4) 0.045(5) 0.016(4) -0.001(4) -0.003(3) C62 0.034(4) 0.030(4) 0.042(4) 0.013(3) 0.005(4) 0.000(3) C63 0.028(4) 0.025(4) 0.039(4) 0.011(3) -0.009(4) -0.010(3) C64 0.027(4) 0.029(4) 0.034(4) 0.016(3) -0.006(3) -0.006(3) C65 0.038(5) 0.028(4) 0.028(4) 0.017(3) 0.006(3) -0.004(3) C66 0.028(4) 0.031(4) 0.035(4) 0.019(3) 0.003(3) -0.002(3) C67 0.028(4) 0.037(4) 0.031(4) 0.015(3) -0.005(3) -0.008(3) C68 0.020(4) 0.046(5) 0.036(4) 0.019(3) 0.003(3) -0.002(3) C69 0.021(4) 0.037(4) 0.032(4) 0.012(3) 0.000(3) 0.005(3) C70 0.028(4) 0.036(4) 0.032(4) 0.016(3) -0.006(3) -0.005(3) C71 0.021(4) 0.040(4) 0.026(4) 0.016(3) 0.000(3) -0.003(3) C72 0.020(4) 0.042(4) 0.026(4) 0.011(3) -0.003(3) -0.002(3) C73 0.024(4) 0.040(4) 0.027(4) 0.014(3) 0.001(3) -0.001(3) C74 0.030(3) 0.055(3) 0.033(3) 0.013(2) 0.003(2) -0.002(2) C75 0.030(3) 0.056(3) 0.033(3) 0.012(2) 0.003(2) -0.002(2) C76 0.043(5) 0.167(10) 0.041(5) 0.011(5) 0.014(4) -0.014(6) C77 0.023(4) 0.034(4) 0.039(4) 0.021(3) -0.002(3) -0.008(3) C78 0.032(3) 0.067(4) 0.041(3) 0.030(3) 0.005(2) -0.002(3) C79 0.032(3) 0.068(4) 0.042(3) 0.030(3) 0.005(2) -0.002(3) C80 0.046(5) 0.192(11) 0.061(6) 0.039(7) 0.021(5) 0.002(6) C81 0.022(4) 0.040(4) 0.041(4) 0.019(3) -0.005(3) -0.007(3) C82 0.025(4) 0.048(4) 0.039(4) 0.024(3) -0.004(3) -0.010(3) C83 0.042(5) 0.089(6) 0.043(5) 0.034(4) -0.009(4) -0.018(4) C84 0.053(5) 0.114(7) 0.053(6) 0.035(5) -0.016(4) -0.024(5) C85 0.021(4) 0.035(4) 0.032(4) 0.012(3) 0.000(3) -0.009(3) C86 0.033(4) 0.038(4) 0.038(4) 0.009(3) -0.001(3) -0.004(3) C87 0.038(4) 0.053(5) 0.038(4) 0.014(4) -0.005(3) -0.006(4) C88 0.057(5) 0.065(5) 0.044(5) 0.018(4) -0.004(4) -0.002(4) O89 0.029(3) 0.056(3) 0.041(3) 0.029(2) 0.003(2) -0.004(2) O90 0.031(3) 0.066(3) 0.053(3) 0.035(3) -0.001(2) -0.014(2) O91 0.033(3) 0.036(3) 0.046(3) 0.020(2) -0.006(2) -0.006(2) O92 0.035(3) 0.044(3) 0.042(3) 0.021(2) -0.008(2) -0.008(2) O93 0.025(3) 0.048(3) 0.054(3) 0.011(2) 0.003(2) 0.003(2) O94 0.033(3) 0.038(3) 0.039(3) 0.008(2) 0.001(2) -0.007(2) O95 0.026(3) 0.044(3) 0.052(3) 0.025(2) 0.005(2) -0.006(2) O96 0.023(2) 0.044(3) 0.057(3) 0.018(2) 0.010(2) -0.002(2) C97 0.098(7) 0.051(5) 0.036(5) 0.019(4) 0.015(4) 0.005(4) C98 0.067(5) 0.041(4) 0.024(4) 0.008(3) 0.001(4) 0.000(4) C99 0.099(7) 0.044(5) 0.034(5) 0.018(4) 0.005(4) -0.006(4) C100 0.112(8) 0.064(6) 0.046(5) 0.021(5) 0.035(5) 0.003(6) C101 0.075(6) 0.094(7) 0.069(6) 0.029(6) 0.028(5) 0.001(6) C102 0.065(6) 0.077(6) 0.074(6) 0.018(5) 0.004(5) 0.006(5) C103 0.068(6) 0.060(5) 0.036(4) 0.014(4) 0.003(4) 0.009(4) C104 0.070(6) 0.053(5) 0.036(5) 0.012(4) -0.006(4) 0.001(4) C105 0.047(5) 0.046(5) 0.047(5) 0.011(4) 0.003(4) 0.003(4) N106 0.152(6) 0.067(4) 0.053(4) 0.036(3) 0.037(4) 0.037(4) O107 0.085(4) 0.055(3) 0.049(3) 0.027(3) 0.024(3) 0.012(3) O108 0.088(4) 0.074(4) 0.032(3) 0.011(3) -0.004(3) 0.018(3) C109 0.066(6) 0.062(5) 0.060(5) 0.027(4) 0.011(5) 0.002(4) C110 0.064(5) 0.061(5) 0.039(4) 0.023(4) 0.006(4) 0.007(4) C111 0.075(6) 0.055(5) 0.052(5) 0.020(4) 0.015(4) 0.009(4) C112 0.078(7) 0.073(6) 0.064(6) 0.009(5) 0.004(5) -0.003(5) C113 0.075(7) 0.107(8) 0.071(6) 0.017(6) 0.002(5) 0.015(6) C114 0.059(6) 0.115(8) 0.053(6) 0.014(5) -0.007(5) -0.009(5) C115 0.057(5) 0.072(6) 0.038(5) 0.013(4) -0.006(4) 0.004(4) C116 0.062(5) 0.068(5) 0.044(5) 0.024(4) -0.002(4) -0.008(4) C117 0.047(5) 0.053(5) 0.042(5) 0.017(4) 0.006(4) -0.011(4) N118 0.052(4) 0.091(5) 0.045(4) 0.024(4) 0.015(3) 0.003(4) O119 0.090(4) 0.094(4) 0.037(3) 0.017(3) 0.010(3) -0.046(4) O120 0.049(3) 0.061(3) 0.041(3) 0.030(3) 0.000(2) -0.005(2) C121 0.073(7) 0.089(7) 0.123(9) 0.032(7) 0.005(7) -0.005(6) O122 0.087(5) 0.093(5) 0.099(5) 0.035(4) -0.033(4) -0.025(4) C123 0.063(7) 0.136(10) 0.219(14) 0.124(10) 0.015(8) -0.003(7) O124 0.058(4) 0.073(4) 0.095(5) 0.020(3) -0.012(3) 0.003(3) C125 0.066(7) 0.070(6) 0.120(8) 0.051(6) 0.037(6) 0.004(5) O126 0.048(4) 0.101(5) 0.101(5) 0.001(4) 0.030(4) -0.024(3) C127 0.077(7) 0.087(7) 0.101(8) 0.038(6) 0.005(6) 0.014(6) O128 0.045(4) 0.099(5) 0.107(5) 0.016(4) 0.019(4) 0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O41 1.371(7) . ? C1 C2 1.392(8) . ? C1 C6 1.393(8) . ? C2 C3 1.373(9) . ? C2 H2 0.9300 . ? C3 O42 1.381(7) . ? C3 C4 1.388(9) . ? C4 C5 1.390(8) . ? C4 C37 1.522(8) . ? C5 C6 1.386(8) . ? C5 H5 0.9300 . ? C6 C25 1.527(8) . ? C7 C8 1.382(9) . ? C7 C12 1.390(9) . ? C7 O43 1.389(7) . ? C8 C9 1.379(9) . ? C8 H8 0.9300 . ? C9 C10 1.380(9) . ? C9 O44 1.395(7) . ? C10 C11 1.380(8) . ? C10 C25 1.537(9) . ? C11 C12 1.383(9) . ? C11 H11 0.9300 . ? C12 C29 1.524(9) . ? C13 O45 1.365(7) . ? C13 C14 1.383(8) . ? C13 C18 1.384(9) . ? C14 C15 1.379(9) . ? C14 H14 0.9300 . ? C15 C16 1.384(9) . ? C15 O46 1.393(7) . ? C16 C17 1.395(8) . ? C16 C29 1.523(9) . ? C17 C18 1.399(8) . ? C17 H17 0.9300 . ? C18 C33 1.521(8) . ? C19 C20 1.365(9) . ? C19 O47 1.382(7) . ? C19 C24 1.389(9) . ? C20 C21 1.401(9) . ? C20 H20 0.9300 . ? C21 O48 1.368(7) . ? C21 C22 1.389(9) . ? C22 C23 1.399(8) . ? C22 C33 1.520(8) . ? C23 C24 1.396(8) . ? C23 H23 0.9300 . ? C24 C37 1.522(9) . ? C25 C26 1.526(9) . ? C25 H25 0.9800 . ? C26 C27 1.530(9) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.520(10) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.524(9) . ? C29 H29 0.9800 . ? C30 C31 1.523(9) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.517(10) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.532(8) . ? C33 H33 0.9800 . ? C34 C35 1.535(9) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.511(10) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.518(9) . ? C37 H37 0.9800 . ? C38 C39 1.529(9) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.493(11) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? O41 H41 0.8200 . ? O42 H42 0.8200 . ? O43 H43 0.8200 . ? O44 H44 0.8200 . ? O45 H45 0.8200 . ? O46 H46 0.8200 . ? O47 H47 0.8200 . ? O48 H48 0.8200 . ? C49 C50 1.381(9) . ? C49 C54 1.387(8) . ? C49 O89 1.389(7) . ? C50 C51 1.362(9) . ? C50 H50 0.9300 . ? C51 O90 1.383(7) . ? C51 C52 1.386(9) . ? C52 C53 1.395(8) . ? C52 C85 1.525(8) . ? C53 C54 1.386(8) . ? C53 H53 0.9300 . ? C54 C73 1.512(8) . ? C55 O91 1.378(7) . ? C55 C60 1.384(8) . ? C55 C56 1.391(8) . ? C56 C57 1.392(8) . ? C56 H56 0.9300 . ? C57 O92 1.370(7) . ? C57 C58 1.381(8) . ? C58 C59 1.376(8) . ? C58 C73 1.515(8) . ? C59 C60 1.395(8) . ? C59 H59 0.9300 . ? C60 C77 1.528(8) . ? C61 C66 1.380(9) . ? C61 O93 1.389(7) . ? C61 C62 1.390(9) . ? C62 C63 1.387(9) . ? C62 H62 0.9300 . ? C63 O94 1.362(7) . ? C63 C64 1.383(9) . ? C64 C65 1.400(8) . ? C64 C77 1.528(8) . ? C65 C66 1.390(8) . ? C65 H65 0.9300 . ? C66 C81 1.519(8) . ? C67 O95 1.375(7) . ? C67 C72 1.386(8) . ? C67 C68 1.386(9) . ? C68 C69 1.397(8) . ? C68 H68 0.9300 . ? C69 O96 1.372(7) . ? C69 C70 1.393(8) . ? C70 C71 1.384(8) . ? C70 C81 1.529(8) . ? C71 C72 1.383(8) . ? C71 H71 0.9300 . ? C72 C85 1.524(9) . ? C73 C74 1.533(8) . ? C73 H73 0.9800 . ? C74 C75 1.539(9) . ? C74 H74A 0.9700 . ? C74 H74B 0.9700 . ? C75 C76 1.503(10) . ? C75 H75A 0.9700 . ? C75 H75B 0.9700 . ? C76 H76A 0.9600 . ? C76 H76B 0.9600 . ? C76 H76C 0.9600 . ? C77 C78 1.527(9) . ? C77 H77 0.9800 . ? C78 C79 1.519(9) . ? C78 H78A 0.9700 . ? C78 H78B 0.9700 . ? C79 C80 1.525(10) . ? C79 H79A 0.9700 . ? C79 H79B 0.9700 . ? C80 H80A 0.9600 . ? C80 H80B 0.9600 . ? C80 H80C 0.9600 . ? C81 C82 1.530(9) . ? C81 H81 0.9800 . ? C82 C83 1.516(9) . ? C82 H82A 0.9700 . ? C82 H82B 0.9700 . ? C83 C84 1.520(10) . ? C83 H83A 0.9700 . ? C83 H83B 0.9700 . ? C84 H84A 0.9600 . ? C84 H84B 0.9600 . ? C84 H84C 0.9600 . ? C85 C86 1.521(8) . ? C85 H85 0.9800 . ? C86 C87 1.517(9) . ? C86 H86A 0.9700 . ? C86 H86B 0.9700 . ? C87 C88 1.522(9) . ? C87 H87A 0.9700 . ? C87 H87B 0.9700 . ? C88 H88A 0.9600 . ? C88 H88B 0.9600 . ? C88 H88C 0.9600 . ? O89 H89 0.8200 . ? O90 H90 0.8200 . ? O91 H91 0.8200 . ? O92 H92 0.8200 . ? O93 H93 0.8200 . ? O94 H94 0.8200 . ? O95 H95 0.8200 . ? O96 H96 0.8200 . ? C97 N106 1.486(9) . ? C97 C98 1.528(10) . ? C97 H97A 0.9700 . ? C97 H97B 0.9700 . ? C98 C103 1.514(10) . ? C98 C99 1.557(9) . ? C98 C104 1.557(10) . ? C99 C100 1.524(11) . ? C99 H99A 0.9700 . ? C99 H99B 0.9700 . ? C100 C101 1.496(12) . ? C100 H10G 0.9700 . ? C100 H10H 0.9700 . ? C101 C102 1.518(11) . ? C101 H10K 0.9700 . ? C101 H10L 0.9700 . ? C102 C103 1.548(11) . ? C102 H10I 0.9700 . ? C102 H10J 0.9700 . ? C103 H10A 0.9700 . ? C103 H10B 0.9700 . ? C104 C105 1.499(10) . ? C104 H10C 0.9700 . ? C104 H10D 0.9700 . ? C105 O108 1.244(8) . ? C105 O107 1.260(9) . ? N106 H10T 0.8600 . ? N106 H10Z 0.8600 . ? O108 H108 0.8200 . ? C109 N118 1.497(9) . ? C109 C110 1.527(10) . ? C109 H10E 0.9700 . ? C109 H10F 0.9700 . ? C110 C116 1.534(10) . ? C110 C111 1.533(10) . ? C110 C115 1.541(10) . ? C111 C112 1.494(11) . ? C111 H11G 0.9700 . ? C111 H11H 0.9700 . ? C112 C113 1.554(12) . ? C112 H11I 0.9700 . ? C112 H11J 0.9700 . ? C113 C114 1.518(12) . ? C113 H11M 0.9700 . ? C113 H11N 0.9700 . ? C114 C115 1.523(11) . ? C114 H11K 0.9700 . ? C114 H11L 0.9700 . ? C115 H11C 0.9700 . ? C115 H11D 0.9700 . ? C116 C117 1.510(10) . ? C116 H11E 0.9700 . ? C116 H11F 0.9700 . ? C117 O120 1.248(8) . ? C117 O119 1.254(8) . ? N118 H11A 0.8600 . ? N118 H11B 0.8600 . ? O119 H119 0.8200 . ? C121 O122 1.470(11) . ? C121 H12A 0.9600 . ? C121 H12B 0.9600 . ? C121 H12C 0.9600 . ? O122 H122 0.8200 . ? C123 O124 1.473(11) . ? C123 H12D 0.9600 . ? C123 H12E 0.9600 . ? C123 H12F 0.9600 . ? O124 H124 0.8200 . ? C125 O126 1.411(10) . ? C125 H12G 0.9600 . ? C125 H12H 0.9600 . ? C125 H12I 0.9600 . ? O126 H126 0.8200 . ? C127 O128 1.359(10) . ? C127 H12L 0.9600 . ? C127 H12M 0.9600 . ? C127 H12N 0.9600 . ? O128 H128 0.8200 . ? OW6 OW17 1.04(5) . ? OW6 OW12 1.191(19) . ? OW7 OW18 1.745(19) . ? OW11 OW16 1.744(18) . ? OW12 OW18 1.74(2) . ? OW12 OW17 1.80(6) . ? 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 O41 C1 C2 115.7(5) . . ? O41 C1 C6 123.4(5) . . ? C2 C1 C6 120.9(6) . . ? C3 C2 C1 120.2(6) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 O42 115.4(5) . . ? C2 C3 C4 121.5(5) . . ? O42 C3 C4 123.1(6) . . ? C3 C4 C5 116.2(6) . . ? C3 C4 C37 120.8(5) . . ? C5 C4 C37 122.9(6) . . ? C6 C5 C4 124.8(6) . . ? C6 C5 H5 117.6 . . ? C4 C5 H5 117.6 . . ? C5 C6 C1 116.4(6) . . ? C5 C6 C25 122.9(5) . . ? C1 C6 C25 120.7(5) . . ? C8 C7 C12 121.5(6) . . ? C8 C7 O43 120.5(6) . . ? C12 C7 O43 118.0(6) . . ? C7 C8 C9 118.8(6) . . ? C7 C8 H8 120.6 . . ? C9 C8 H8 120.6 . . ? C10 C9 C8 122.4(6) . . ? C10 C9 O44 117.5(6) . . ? C8 C9 O44 120.1(5) . . ? C11 C10 C9 116.4(6) . . ? C11 C10 C25 121.6(6) . . ? C9 C10 C25 122.0(6) . . ? C10 C11 C12 124.2(6) . . ? C10 C11 H11 117.9 . . ? C12 C11 H11 117.9 . . ? C11 C12 C7 116.6(6) . . ? C11 C12 C29 121.8(6) . . ? C7 C12 C29 121.6(6) . . ? O45 C13 C14 121.6(6) . . ? O45 C13 C18 118.0(5) . . ? C14 C13 C18 120.4(6) . . ? C15 C14 C13 120.6(6) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C16 121.6(6) . . ? C14 C15 O46 116.1(6) . . ? C16 C15 O46 122.3(6) . . ? C15 C16 C17 116.3(6) . . ? C15 C16 C29 121.6(6) . . ? C17 C16 C29 122.1(6) . . ? C16 C17 C18 123.7(6) . . ? C16 C17 H17 118.1 . . ? C18 C17 H17 118.1 . . ? C13 C18 C17 117.3(6) . . ? C13 C18 C33 120.4(5) . . ? C17 C18 C33 122.3(6) . . ? C20 C19 O47 121.9(6) . . ? C20 C19 C24 122.2(6) . . ? O47 C19 C24 115.9(6) . . ? C19 C20 C21 119.8(6) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? O48 C21 C22 121.5(6) . . ? O48 C21 C20 117.6(6) . . ? C22 C21 C20 121.0(6) . . ? C21 C22 C23 116.7(6) . . ? C21 C22 C33 123.4(6) . . ? C23 C22 C33 119.9(5) . . ? C24 C23 C22 123.8(6) . . ? C24 C23 H23 118.1 . . ? C22 C23 H23 118.1 . . ? C19 C24 C23 116.4(6) . . ? C19 C24 C37 122.8(6) . . ? C23 C24 C37 120.8(6) . . ? C26 C25 C6 113.9(5) . . ? C26 C25 C10 111.7(5) . . ? C6 C25 C10 110.8(5) . . ? C26 C25 H25 106.6 . . ? C6 C25 H25 106.6 . . ? C10 C25 H25 106.6 . . ? C25 C26 C27 112.3(5) . . ? C25 C26 H26A 109.2 . . ? C27 C26 H26A 109.2 . . ? C25 C26 H26B 109.2 . . ? C27 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? C28 C27 C26 113.3(6) . . ? C28 C27 H27A 108.9 . . ? C26 C27 H27A 108.9 . . ? C28 C27 H27B 108.9 . . ? C26 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C12 111.9(5) . . ? C30 C29 C16 114.2(5) . . ? C12 C29 C16 110.3(5) . . ? C30 C29 H29 106.7 . . ? C12 C29 H29 106.7 . . ? C16 C29 H29 106.7 . . ? C31 C30 C29 113.0(5) . . ? C31 C30 H30A 109.0 . . ? C29 C30 H30A 109.0 . . ? C31 C30 H30B 109.0 . . ? C29 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? C32 C31 C30 113.8(6) . . ? C32 C31 H31A 108.8 . . ? C30 C31 H31A 108.8 . . ? C32 C31 H31B 108.8 . . ? C30 C31 H31B 108.8 . . ? H31A C31 H31B 107.7 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C18 C33 C22 110.3(5) . . ? C18 C33 C34 114.4(5) . . ? C22 C33 C34 111.0(5) . . ? C18 C33 H33 106.9 . . ? C22 C33 H33 106.9 . . ? C34 C33 H33 106.9 . . ? C35 C34 C33 113.0(5) . . ? C35 C34 H34A 109.0 . . ? C33 C34 H34A 109.0 . . ? C35 C34 H34B 109.0 . . ? C33 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C36 C35 C34 112.2(6) . . ? C36 C35 H35A 109.2 . . ? C34 C35 H35A 109.2 . . ? C36 C35 H35B 109.2 . . ? C34 C35 H35B 109.2 . . ? H35A C35 H35B 107.9 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C4 C37 C38 114.2(5) . . ? C4 C37 C24 110.8(5) . . ? C38 C37 C24 111.7(5) . . ? C4 C37 H37 106.5 . . ? C38 C37 H37 106.5 . . ? C24 C37 H37 106.5 . . ? C37 C38 C39 113.6(6) . . ? C37 C38 H38A 108.8 . . ? C39 C38 H38A 108.8 . . ? C37 C38 H38B 108.8 . . ? C39 C38 H38B 108.8 . . ? H38A C38 H38B 107.7 . . ? C40 C39 C38 113.7(7) . . ? C40 C39 H39A 108.8 . . ? C38 C39 H39A 108.8 . . ? C40 C39 H39B 108.8 . . ? C38 C39 H39B 108.8 . . ? H39A C39 H39B 107.7 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C1 O41 H41 109.5 . . ? C3 O42 H42 109.5 . . ? C7 O43 H43 109.5 . . ? C9 O44 H44 109.5 . . ? C13 O45 H45 109.5 . . ? C15 O46 H46 109.5 . . ? C19 O47 H47 109.5 . . ? C21 O48 H48 109.5 . . ? C50 C49 C54 121.1(6) . . ? C50 C49 O89 116.0(5) . . ? C54 C49 O89 122.8(5) . . ? C51 C50 C49 120.4(6) . . ? C51 C50 H50 119.8 . . ? C49 C50 H50 119.8 . . ? C50 C51 O90 115.5(6) . . ? C50 C51 C52 121.8(6) . . ? O90 C51 C52 122.7(6) . . ? C51 C52 C53 115.9(6) . . ? C51 C52 C85 122.1(5) . . ? C53 C52 C85 122.0(5) . . ? C54 C53 C52 124.6(6) . . ? C54 C53 H53 117.7 . . ? C52 C53 H53 117.7 . . ? C49 C54 C53 116.2(6) . . ? C49 C54 C73 120.6(5) . . ? C53 C54 C73 123.2(5) . . ? O91 C55 C60 124.4(6) . . ? O91 C55 C56 114.6(5) . . ? C60 C55 C56 121.0(6) . . ? C55 C56 C57 119.9(6) . . ? C55 C56 H56 120.0 . . ? C57 C56 H56 120.0 . . ? O92 C57 C58 117.4(6) . . ? O92 C57 C56 121.8(6) . . ? C58 C57 C56 120.8(6) . . ? C59 C58 C57 117.2(6) . . ? C59 C58 C73 121.3(6) . . ? C57 C58 C73 121.4(6) . . ? C58 C59 C60 124.4(6) . . ? C58 C59 H59 117.8 . . ? C60 C59 H59 117.8 . . ? C55 C60 C59 116.5(6) . . ? C55 C60 C77 124.8(6) . . ? C59 C60 C77 118.6(5) . . ? C66 C61 O93 123.4(6) . . ? C66 C61 C62 122.2(6) . . ? O93 C61 C62 114.3(6) . . ? C63 C62 C61 118.9(6) . . ? C63 C62 H62 120.5 . . ? C61 C62 H62 120.5 . . ? O94 C63 C62 121.6(6) . . ? O94 C63 C64 117.2(6) . . ? C62 C63 C64 121.1(6) . . ? C63 C64 C65 117.8(6) . . ? C63 C64 C77 118.8(5) . . ? C65 C64 C77 123.4(6) . . ? C66 C65 C64 122.8(6) . . ? C66 C65 H65 118.6 . . ? C64 C65 H65 118.6 . . ? C61 C66 C65 117.0(6) . . ? C61 C66 C81 121.2(6) . . ? C65 C66 C81 121.8(6) . . ? O95 C67 C72 118.3(6) . . ? O95 C67 C68 120.5(6) . . ? C72 C67 C68 121.2(6) . . ? C67 C68 C69 119.5(6) . . ? C67 C68 H68 120.2 . . ? C69 C68 H68 120.2 . . ? O96 C69 C68 121.7(5) . . ? O96 C69 C70 117.2(5) . . ? C68 C69 C70 121.0(6) . . ? C71 C70 C69 116.7(6) . . ? C71 C70 C81 121.7(6) . . ? C69 C70 C81 121.6(6) . . ? C72 C71 C70 124.4(6) . . ? C72 C71 H71 117.8 . . ? C70 C71 H71 117.8 . . ? C71 C72 C67 117.1(6) . . ? C71 C72 C85 121.7(5) . . ? C67 C72 C85 121.2(6) . . ? C54 C73 C58 112.0(5) . . ? C54 C73 C74 113.3(5) . . ? C58 C73 C74 111.4(5) . . ? C54 C73 H73 106.5 . . ? C58 C73 H73 106.5 . . ? C74 C73 H73 106.5 . . ? C73 C74 C75 113.0(5) . . ? C73 C74 H74A 109.0 . . ? C75 C74 H74A 109.0 . . ? C73 C74 H74B 109.0 . . ? C75 C74 H74B 109.0 . . ? H74A C74 H74B 107.8 . . ? C76 C75 C74 112.0(6) . . ? C76 C75 H75A 109.2 . . ? C74 C75 H75A 109.2 . . ? C76 C75 H75B 109.2 . . ? C74 C75 H75B 109.2 . . ? H75A C75 H75B 107.9 . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C64 C77 C78 113.9(5) . . ? C64 C77 C60 109.8(5) . . ? C78 C77 C60 112.1(5) . . ? C64 C77 H77 106.8 . . ? C78 C77 H77 106.8 . . ? C60 C77 H77 106.8 . . ? C79 C78 C77 112.8(5) . . ? C79 C78 H78A 109.0 . . ? C77 C78 H78A 109.0 . . ? C79 C78 H78B 109.0 . . ? C77 C78 H78B 109.0 . . ? H78A C78 H78B 107.8 . . ? C78 C79 C80 111.1(6) . . ? C78 C79 H79A 109.4 . . ? C80 C79 H79A 109.4 . . ? C78 C79 H79B 109.4 . . ? C80 C79 H79B 109.4 . . ? H79A C79 H79B 108.0 . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C66 C81 C82 114.4(5) . . ? C66 C81 C70 111.0(5) . . ? C82 C81 C70 111.2(5) . . ? C66 C81 H81 106.6 . . ? C82 C81 H81 106.6 . . ? C70 C81 H81 106.6 . . ? C83 C82 C81 113.5(5) . . ? C83 C82 H82A 108.9 . . ? C81 C82 H82A 108.9 . . ? C83 C82 H82B 108.9 . . ? C81 C82 H82B 108.9 . . ? H82A C82 H82B 107.7 . . ? C82 C83 C84 113.0(6) . . ? C82 C83 H83A 109.0 . . ? C84 C83 H83A 109.0 . . ? C82 C83 H83B 109.0 . . ? C84 C83 H83B 109.0 . . ? H83A C83 H83B 107.8 . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C86 C85 C52 114.6(5) . . ? C86 C85 C72 111.2(5) . . ? C52 C85 C72 110.1(5) . . ? C86 C85 H85 106.8 . . ? C52 C85 H85 106.8 . . ? C72 C85 H85 106.8 . . ? C85 C86 C87 112.7(5) . . ? C85 C86 H86A 109.1 . . ? C87 C86 H86A 109.1 . . ? C85 C86 H86B 109.1 . . ? C87 C86 H86B 109.1 . . ? H86A C86 H86B 107.8 . . ? C86 C87 C88 113.8(6) . . ? C86 C87 H87A 108.8 . . ? C88 C87 H87A 108.8 . . ? C86 C87 H87B 108.8 . . ? C88 C87 H87B 108.8 . . ? H87A C87 H87B 107.7 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C49 O89 H89 109.5 . . ? C51 O90 H90 109.5 . . ? C55 O91 H91 109.5 . . ? C57 O92 H92 109.5 . . ? C61 O93 H93 109.5 . . ? C63 O94 H94 109.5 . . ? C67 O95 H95 109.5 . . ? C69 O96 H96 109.5 . . ? N106 C97 C98 114.4(6) . . ? N106 C97 H97A 108.7 . . ? C98 C97 H97A 108.7 . . ? N106 C97 H97B 108.7 . . ? C98 C97 H97B 108.7 . . ? H97A C97 H97B 107.6 . . ? C103 C98 C97 112.8(6) . . ? C103 C98 C99 108.8(6) . . ? C97 C98 C99 107.2(5) . . ? C103 C98 C104 109.9(6) . . ? C97 C98 C104 111.8(6) . . ? C99 C98 C104 106.0(6) . . ? C100 C99 C98 113.4(7) . . ? C100 C99 H99A 108.9 . . ? C98 C99 H99A 108.9 . . ? C100 C99 H99B 108.9 . . ? C98 C99 H99B 108.9 . . ? H99A C99 H99B 107.7 . . ? C101 C100 C99 112.1(7) . . ? C101 C100 H10G 109.2 . . ? C99 C100 H10G 109.2 . . ? C101 C100 H10H 109.2 . . ? C99 C100 H10H 109.2 . . ? H10G C100 H10H 107.9 . . ? C100 C101 C102 111.6(7) . . ? C100 C101 H10K 109.3 . . ? C102 C101 H10K 109.3 . . ? C100 C101 H10L 109.3 . . ? C102 C101 H10L 109.3 . . ? H10K C101 H10L 108.0 . . ? C101 C102 C103 110.8(7) . . ? C101 C102 H10I 109.5 . . ? C103 C102 H10I 109.5 . . ? C101 C102 H10J 109.5 . . ? C103 C102 H10J 109.5 . . ? H10I C102 H10J 108.1 . . ? C98 C103 C102 113.5(6) . . ? C98 C103 H10A 108.9 . . ? C102 C103 H10A 108.9 . . ? C98 C103 H10B 108.9 . . ? C102 C103 H10B 108.9 . . ? H10A C103 H10B 107.7 . . ? C105 C104 C98 117.7(6) . . ? C105 C104 H10C 107.9 . . ? C98 C104 H10C 107.9 . . ? C105 C104 H10D 107.9 . . ? C98 C104 H10D 107.9 . . ? H10C C104 H10D 107.2 . . ? O108 C105 O107 122.7(7) . . ? O108 C105 C104 116.6(7) . . ? O107 C105 C104 120.8(7) . . ? C97 N106 H10T 120.0 . . ? C97 N106 H10Z 120.0 . . ? H10T N106 H10Z 120.0 . . ? C105 O108 H108 109.5 . . ? N118 C109 C110 113.2(6) . . ? N118 C109 H10E 108.9 . . ? C110 C109 H10E 108.9 . . ? N118 C109 H10F 108.9 . . ? C110 C109 H10F 108.9 . . ? H10E C109 H10F 107.8 . . ? C116 C110 C109 110.3(6) . . ? C116 C110 C111 113.4(6) . . ? C109 C110 C111 112.0(6) . . ? C116 C110 C115 108.8(6) . . ? C109 C110 C115 104.1(6) . . ? C111 C110 C115 107.7(6) . . ? C112 C111 C110 114.0(7) . . ? C112 C111 H11G 108.8 . . ? C110 C111 H11G 108.8 . . ? C112 C111 H11H 108.8 . . ? C110 C111 H11H 108.8 . . ? H11G C111 H11H 107.6 . . ? C111 C112 C113 110.5(7) . . ? C111 C112 H11I 109.5 . . ? C113 C112 H11I 109.5 . . ? C111 C112 H11J 109.5 . . ? C113 C112 H11J 109.5 . . ? H11I C112 H11J 108.1 . . ? C114 C113 C112 109.8(7) . . ? C114 C113 H11M 109.7 . . ? C112 C113 H11M 109.7 . . ? C114 C113 H11N 109.7 . . ? C112 C113 H11N 109.7 . . ? H11M C113 H11N 108.2 . . ? C113 C114 C115 110.3(8) . . ? C113 C114 H11K 109.6 . . ? C115 C114 H11K 109.6 . . ? C113 C114 H11L 109.6 . . ? C115 C114 H11L 109.6 . . ? H11K C114 H11L 108.1 . . ? C114 C115 C110 113.6(6) . . ? C114 C115 H11C 108.8 . . ? C110 C115 H11C 108.8 . . ? C114 C115 H11D 108.8 . . ? C110 C115 H11D 108.8 . . ? H11C C115 H11D 107.7 . . ? C117 C116 C110 121.5(7) . . ? C117 C116 H11E 107.0 . . ? C110 C116 H11E 107.0 . . ? C117 C116 H11F 107.0 . . ? C110 C116 H11F 107.0 . . ? H11E C116 H11F 106.7 . . ? O120 C117 O119 121.0(7) . . ? O120 C117 C116 117.0(6) . . ? O119 C117 C116 122.0(7) . . ? C109 N118 H11A 120.0 . . ? C109 N118 H11B 120.0 . . ? H11A N118 H11B 120.0 . . ? C117 O119 H119 109.5 . . ? O122 C121 H12A 109.5 . . ? O122 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? O122 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C121 O122 H122 109.5 . . ? O124 C123 H12D 109.5 . . ? O124 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? O124 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? C123 O124 H124 109.5 . . ? O126 C125 H12G 109.5 . . ? O126 C125 H12H 109.5 . . ? H12G C125 H12H 109.5 . . ? O126 C125 H12I 109.5 . . ? H12G C125 H12I 109.5 . . ? H12H C125 H12I 109.5 . . ? C125 O126 H126 109.5 . . ? O128 C127 H12L 109.5 . . ? O128 C127 H12M 109.5 . . ? H12L C127 H12M 109.5 . . ? O128 C127 H12N 109.5 . . ? H12L C127 H12N 109.5 . . ? H12M C127 H12N 109.5 . . ? C127 O128 H128 109.5 . . ? OW17 OW6 OW12 107(3) . . ? OW6 OW12 OW18 146.2(16) . . ? OW6 OW12 OW17 33.6(15) . . ? OW18 OW12 OW17 122.7(18) . . ? OW6 OW17 OW12 39(2) . . ? OW12 OW18 OW7 152.2(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O41 C1 C2 C3 -179.5(6) . . . . ? C6 C1 C2 C3 1.8(9) . . . . ? C1 C2 C3 O42 176.9(5) . . . . ? C1 C2 C3 C4 -3.1(9) . . . . ? C2 C3 C4 C5 2.5(9) . . . . ? O42 C3 C4 C5 -177.6(5) . . . . ? C2 C3 C4 C37 -179.0(6) . . . . ? O42 C3 C4 C37 0.9(9) . . . . ? C3 C4 C5 C6 -0.7(9) . . . . ? C37 C4 C5 C6 -179.1(6) . . . . ? C4 C5 C6 C1 -0.5(9) . . . . ? C4 C5 C6 C25 176.5(6) . . . . ? O41 C1 C6 C5 -178.6(6) . . . . ? C2 C1 C6 C5 -0.1(9) . . . . ? O41 C1 C6 C25 4.4(9) . . . . ? C2 C1 C6 C25 -177.1(6) . . . . ? C12 C7 C8 C9 0.8(9) . . . . ? O43 C7 C8 C9 -178.1(5) . . . . ? C7 C8 C9 C10 0.9(9) . . . . ? C7 C8 C9 O44 -179.4(5) . . . . ? C8 C9 C10 C11 -0.5(9) . . . . ? O44 C9 C10 C11 179.8(5) . . . . ? C8 C9 C10 C25 177.5(5) . . . . ? O44 C9 C10 C25 -2.2(8) . . . . ? C9 C10 C11 C12 -1.6(9) . . . . ? C25 C10 C11 C12 -179.6(5) . . . . ? C10 C11 C12 C7 3.2(9) . . . . ? C10 C11 C12 C29 -176.6(5) . . . . ? C8 C7 C12 C11 -2.7(9) . . . . ? O43 C7 C12 C11 176.2(5) . . . . ? C8 C7 C12 C29 177.1(6) . . . . ? O43 C7 C12 C29 -3.9(8) . . . . ? O45 C13 C14 C15 -179.6(5) . . . . ? C18 C13 C14 C15 -0.8(9) . . . . ? C13 C14 C15 C16 -0.7(10) . . . . ? C13 C14 C15 O46 -179.1(5) . . . . ? C14 C15 C16 C17 1.4(9) . . . . ? O46 C15 C16 C17 179.7(5) . . . . ? C14 C15 C16 C29 -178.5(6) . . . . ? O46 C15 C16 C29 -0.3(9) . . . . ? C15 C16 C17 C18 -0.7(9) . . . . ? C29 C16 C17 C18 179.2(6) . . . . ? O45 C13 C18 C17 -179.7(5) . . . . ? C14 C13 C18 C17 1.4(9) . . . . ? O45 C13 C18 C33 0.9(8) . . . . ? C14 C13 C18 C33 -178.0(5) . . . . ? C16 C17 C18 C13 -0.7(9) . . . . ? C16 C17 C18 C33 178.7(5) . . . . ? O47 C19 C20 C21 -177.6(6) . . . . ? C24 C19 C20 C21 1.7(10) . . . . ? C19 C20 C21 O48 -178.7(6) . . . . ? C19 C20 C21 C22 0.1(9) . . . . ? O48 C21 C22 C23 179.1(5) . . . . ? C20 C21 C22 C23 0.4(9) . . . . ? O48 C21 C22 C33 0.5(9) . . . . ? C20 C21 C22 C33 -178.2(6) . . . . ? C21 C22 C23 C24 -2.7(9) . . . . ? C33 C22 C23 C24 176.0(5) . . . . ? C20 C19 C24 C23 -3.7(9) . . . . ? O47 C19 C24 C23 175.6(5) . . . . ? C20 C19 C24 C37 175.6(6) . . . . ? O47 C19 C24 C37 -5.2(9) . . . . ? C22 C23 C24 C19 4.3(9) . . . . ? C22 C23 C24 C37 -175.0(5) . . . . ? C5 C6 C25 C26 27.1(8) . . . . ? C1 C6 C25 C26 -156.1(6) . . . . ? C5 C6 C25 C10 -99.9(7) . . . . ? C1 C6 C25 C10 76.9(7) . . . . ? C11 C10 C25 C26 -48.9(7) . . . . ? C9 C10 C25 C26 133.2(6) . . . . ? C11 C10 C25 C6 79.3(7) . . . . ? C9 C10 C25 C6 -98.6(7) . . . . ? C6 C25 C26 C27 171.1(6) . . . . ? C10 C25 C26 C27 -62.4(7) . . . . ? C25 C26 C27 C28 -179.0(6) . . . . ? C11 C12 C29 C30 50.0(7) . . . . ? C7 C12 C29 C30 -129.9(6) . . . . ? C11 C12 C29 C16 -78.2(7) . . . . ? C7 C12 C29 C16 101.9(7) . . . . ? C15 C16 C29 C30 148.8(6) . . . . ? C17 C16 C29 C30 -31.1(8) . . . . ? C15 C16 C29 C12 -84.3(7) . . . . ? C17 C16 C29 C12 95.8(7) . . . . ? C12 C29 C30 C31 66.6(7) . . . . ? C16 C29 C30 C31 -167.3(6) . . . . ? C29 C30 C31 C32 -174.0(6) . . . . ? C13 C18 C33 C22 78.8(7) . . . . ? C17 C18 C33 C22 -100.6(7) . . . . ? C13 C18 C33 C34 -155.2(6) . . . . ? C17 C18 C33 C34 25.4(8) . . . . ? C21 C22 C33 C18 -102.2(7) . . . . ? C23 C22 C33 C18 79.2(7) . . . . ? C21 C22 C33 C34 129.9(6) . . . . ? C23 C22 C33 C34 -48.7(7) . . . . ? C18 C33 C34 C35 171.6(5) . . . . ? C22 C33 C34 C35 -62.8(7) . . . . ? C33 C34 C35 C36 177.5(6) . . . . ? C3 C4 C37 C38 153.2(6) . . . . ? C5 C4 C37 C38 -28.4(8) . . . . ? C3 C4 C37 C24 -79.6(7) . . . . ? C5 C4 C37 C24 98.8(7) . . . . ? C19 C24 C37 C4 105.5(7) . . . . ? C23 C24 C37 C4 -75.3(7) . . . . ? C19 C24 C37 C38 -126.0(6) . . . . ? C23 C24 C37 C38 53.3(7) . . . . ? C4 C37 C38 C39 -170.0(6) . . . . ? C24 C37 C38 C39 63.2(7) . . . . ? C37 C38 C39 C40 -172.3(7) . . . . ? C54 C49 C50 C51 1.1(10) . . . . ? O89 C49 C50 C51 -179.0(6) . . . . ? C49 C50 C51 O90 179.9(5) . . . . ? C49 C50 C51 C52 -0.8(10) . . . . ? C50 C51 C52 C53 0.1(9) . . . . ? O90 C51 C52 C53 179.3(5) . . . . ? C50 C51 C52 C85 178.2(6) . . . . ? O90 C51 C52 C85 -2.6(9) . . . . ? C51 C52 C53 C54 0.4(9) . . . . ? C85 C52 C53 C54 -177.7(6) . . . . ? C50 C49 C54 C53 -0.6(9) . . . . ? O89 C49 C54 C53 179.5(5) . . . . ? C50 C49 C54 C73 -178.9(6) . . . . ? O89 C49 C54 C73 1.2(9) . . . . ? C52 C53 C54 C49 -0.1(9) . . . . ? C52 C53 C54 C73 178.2(6) . . . . ? O91 C55 C56 C57 177.4(5) . . . . ? C60 C55 C56 C57 -3.1(9) . . . . ? C55 C56 C57 O92 -179.0(5) . . . . ? C55 C56 C57 C58 1.3(9) . . . . ? O92 C57 C58 C59 -177.5(5) . . . . ? C56 C57 C58 C59 2.2(8) . . . . ? O92 C57 C58 C73 5.4(8) . . . . ? C56 C57 C58 C73 -174.9(5) . . . . ? C57 C58 C59 C60 -4.2(9) . . . . ? C73 C58 C59 C60 172.9(5) . . . . ? O91 C55 C60 C59 -179.2(5) . . . . ? C56 C55 C60 C59 1.3(8) . . . . ? O91 C55 C60 C77 -1.0(9) . . . . ? C56 C55 C60 C77 179.5(5) . . . . ? C58 C59 C60 C55 2.5(9) . . . . ? C58 C59 C60 C77 -175.9(5) . . . . ? C66 C61 C62 C63 1.1(9) . . . . ? O93 C61 C62 C63 179.6(5) . . . . ? C61 C62 C63 O94 173.0(5) . . . . ? C61 C62 C63 C64 -3.7(9) . . . . ? O94 C63 C64 C65 -173.5(5) . . . . ? C62 C63 C64 C65 3.4(9) . . . . ? O94 C63 C64 C77 6.3(8) . . . . ? C62 C63 C64 C77 -176.9(5) . . . . ? C63 C64 C65 C66 -0.4(9) . . . . ? C77 C64 C65 C66 179.8(5) . . . . ? O93 C61 C66 C65 -176.7(5) . . . . ? C62 C61 C66 C65 1.7(9) . . . . ? O93 C61 C66 C81 5.2(9) . . . . ? C62 C61 C66 C81 -176.4(5) . . . . ? C64 C65 C66 C61 -2.0(9) . . . . ? C64 C65 C66 C81 176.1(5) . . . . ? O95 C67 C68 C69 -178.6(5) . . . . ? C72 C67 C68 C69 0.9(9) . . . . ? C67 C68 C69 O96 177.4(5) . . . . ? C67 C68 C69 C70 -1.1(9) . . . . ? O96 C69 C70 C71 -176.8(5) . . . . ? C68 C69 C70 C71 1.8(9) . . . . ? O96 C69 C70 C81 3.6(8) . . . . ? C68 C69 C70 C81 -177.8(5) . . . . ? C69 C70 C71 C72 -2.4(9) . . . . ? C81 C70 C71 C72 177.2(5) . . . . ? C70 C71 C72 C67 2.2(9) . . . . ? C70 C71 C72 C85 -178.0(5) . . . . ? O95 C67 C72 C71 178.2(5) . . . . ? C68 C67 C72 C71 -1.4(9) . . . . ? O95 C67 C72 C85 -1.7(8) . . . . ? C68 C67 C72 C85 178.8(5) . . . . ? C49 C54 C73 C58 77.4(7) . . . . ? C53 C54 C73 C58 -100.8(7) . . . . ? C49 C54 C73 C74 -155.5(6) . . . . ? C53 C54 C73 C74 26.2(8) . . . . ? C59 C58 C73 C54 77.9(7) . . . . ? C57 C58 C73 C54 -105.1(6) . . . . ? C59 C58 C73 C74 -50.2(7) . . . . ? C57 C58 C73 C74 126.8(6) . . . . ? C54 C73 C74 C75 168.2(5) . . . . ? C58 C73 C74 C75 -64.4(7) . . . . ? C73 C74 C75 C76 178.6(7) . . . . ? C63 C64 C77 C78 156.7(6) . . . . ? C65 C64 C77 C78 -23.6(8) . . . . ? C63 C64 C77 C60 -76.6(7) . . . . ? C65 C64 C77 C60 103.1(6) . . . . ? C55 C60 C77 C64 109.1(6) . . . . ? C59 C60 C77 C64 -72.8(7) . . . . ? C55 C60 C77 C78 -123.2(6) . . . . ? C59 C60 C77 C78 55.0(7) . . . . ? C64 C77 C78 C79 -172.7(5) . . . . ? C60 C77 C78 C79 61.8(7) . . . . ? C77 C78 C79 C80 -177.4(7) . . . . ? C61 C66 C81 C82 -154.2(6) . . . . ? C65 C66 C81 C82 27.8(8) . . . . ? C61 C66 C81 C70 78.9(7) . . . . ? C65 C66 C81 C70 -99.1(7) . . . . ? C71 C70 C81 C66 78.9(7) . . . . ? C69 C70 C81 C66 -101.6(7) . . . . ? C71 C70 C81 C82 -49.7(8) . . . . ? C69 C70 C81 C82 129.9(6) . . . . ? C66 C81 C82 C83 170.9(6) . . . . ? C70 C81 C82 C83 -62.4(7) . . . . ? C81 C82 C83 C84 -179.5(6) . . . . ? C51 C52 C85 C86 153.1(6) . . . . ? C53 C52 C85 C86 -29.0(8) . . . . ? C51 C52 C85 C72 -80.7(7) . . . . ? C53 C52 C85 C72 97.2(7) . . . . ? C71 C72 C85 C86 50.3(7) . . . . ? C67 C72 C85 C86 -129.9(6) . . . . ? C71 C72 C85 C52 -77.8(7) . . . . ? C67 C72 C85 C52 102.0(6) . . . . ? C52 C85 C86 C87 -170.1(5) . . . . ? C72 C85 C86 C87 64.2(7) . . . . ? C85 C86 C87 C88 -170.7(6) . . . . ? N106 C97 C98 C103 -53.6(9) . . . . ? N106 C97 C98 C99 -173.4(7) . . . . ? N106 C97 C98 C104 70.8(9) . . . . ? C103 C98 C99 C100 -51.9(8) . . . . ? C97 C98 C99 C100 70.4(8) . . . . ? C104 C98 C99 C100 -170.1(6) . . . . ? C98 C99 C100 C101 54.0(9) . . . . ? C99 C100 C101 C102 -54.8(10) . . . . ? C100 C101 C102 C103 54.9(10) . . . . ? C97 C98 C103 C102 -66.1(8) . . . . ? C99 C98 C103 C102 52.8(8) . . . . ? C104 C98 C103 C102 168.5(6) . . . . ? C101 C102 C103 C98 -55.7(9) . . . . ? C103 C98 C104 C105 43.9(9) . . . . ? C97 C98 C104 C105 -82.2(8) . . . . ? C99 C98 C104 C105 161.3(6) . . . . ? C98 C104 C105 O108 -128.6(7) . . . . ? C98 C104 C105 O107 51.5(10) . . . . ? N118 C109 C110 C116 -64.6(8) . . . . ? N118 C109 C110 C111 62.7(8) . . . . ? N118 C109 C110 C115 178.8(6) . . . . ? C116 C110 C111 C112 -66.0(9) . . . . ? C109 C110 C111 C112 168.3(7) . . . . ? C115 C110 C111 C112 54.4(8) . . . . ? C110 C111 C112 C113 -57.3(10) . . . . ? C111 C112 C113 C114 56.9(10) . . . . ? C112 C113 C114 C115 -56.5(9) . . . . ? C113 C114 C115 C110 57.2(9) . . . . ? C116 C110 C115 C114 69.4(9) . . . . ? C109 C110 C115 C114 -173.0(7) . . . . ? C111 C110 C115 C114 -53.9(9) . . . . ? C109 C110 C116 C117 83.1(9) . . . . ? C111 C110 C116 C117 -43.4(10) . . . . ? C115 C110 C116 C117 -163.3(7) . . . . ? C110 C116 C117 O120 155.0(7) . . . . ? C110 C116 C117 O119 -25.1(11) . . . . ? OW17 OW6 OW12 OW18 -60(4) . . . . ? OW18 OW12 OW17 OW6 145(3) . . . . ? OW6 OW12 OW18 OW7 24(4) . . . . ? OW17 OW12 OW18 OW7 -11(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 20.80 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.573 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.069