# Electronic Supplementary Material (ESI) for Chemical Communications # 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_1 _database_code_depnum_ccdc_archive 'CCDC 920408' #TrackingRef 'CCDC_920408.cif' _exptl_special_details ; ; _refine_special_details ; The bond lengths and angles of disordered propoxy groups were restricted to have reasonable geometry. ADP's of corresponding atoms were restricted to look alike. The restraints used are listed below. DISTANCE 1.441000 , 0.050000 = O(100) TO C(101) DISTANCE 1.525000 , 0.050000 = C(101) TO C(102) DISTANCE 1.539000 , 0.050000 = C(102) TO C(103) DISTANCE 2.372000 , 0.050000 = O(100) TO C(102) DISTANCE 2.531000 , 0.050000 = C(101) TO C(103) DISTANCE 1.441000 , 0.050000 = O(100) TO C(201) DISTANCE 1.525000 , 0.050000 = C(201) TO C(202) DISTANCE 1.539000 , 0.050000 = C(202) TO C(203) DISTANCE 2.372000 , 0.050000 = O(100) TO C(202) DISTANCE 2.531000 , 0.050000 = C(201) TO C(203) U(IJ)'S 0.0, 0.010000 = C(101) TO C(201) U(IJ)'S 0.0, 0.010000 = C(102) TO C(202) U(IJ)'S 0.0, 0.010000 = C(103) TO C(203) DISTANCE 1.441000 , 0.050000 = O(110) TO C(111) DISTANCE 1.525000 , 0.050000 = C(111) TO C(112) DISTANCE 1.539000 , 0.050000 = C(112) TO C(113) DISTANCE 2.372000 , 0.050000 = O(110) TO C(112) DISTANCE 2.531000 , 0.050000 = C(111) TO C(113) DISTANCE 1.441000 , 0.050000 = O(110) TO C(211) DISTANCE 1.525000 , 0.050000 = C(211) TO C(212) DISTANCE 1.539000 , 0.050000 = C(212) TO C(213) DISTANCE 2.372000 , 0.050000 = O(110) TO C(212) DISTANCE 2.531000 , 0.050000 = C(211) TO C(213) U(IJ)'S 0.0, 0.010000 = C(111) TO C(211) U(IJ)'S 0.0, 0.010000 = C(112) TO C(212) U(IJ)'S 0.0, 0.010000 = C(113) TO C(213) ; _cell_length_a 41.227(4) _cell_length_b 11.524(3) _cell_length_c 16.668(2) _cell_angle_alpha 90 _cell_angle_beta 98.418(11) _cell_angle_gamma 90 _cell_volume 7833(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1 ' _symmetry_space_group_name_Hall '-C 2yc ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 8 _chemical_formula_sum 'C45 H49 N1 O5 S1' _chemical_formula_moiety 'C45 H49 N1 O5 S1' _chemical_compound_source ? _chemical_formula_weight 715.95 _cell_measurement_reflns_used 2525 _cell_measurement_theta_min 4 _cell_measurement_theta_max 79 _cell_measurement_temperature 210 _exptl_crystal_description plane _exptl_crystal_colour brown _exptl_crystal_size_min 0.120 _exptl_crystal_size_mid 0.290 _exptl_crystal_size_max 0.470 _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3056 _exptl_absorpt_coefficient_mu 1.097 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.50 _exptl_absorpt_correction_T_max 0.88 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_measurement_method '\f & \w scans' _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 210 _diffrn_ambient_pressure 101 _diffrn_reflns_number 20782 _reflns_number_total 7967 _diffrn_reflns_av_R_equivalents 0.064 _diffrn_reflns_theta_min 4.336 _diffrn_reflns_theta_max 78.983 _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 68.715 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _reflns_limit_h_min -51 _reflns_limit_h_max 50 _reflns_limit_k_min 0 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _oxford_diffrn_Wilson_B_factor 4.92 _oxford_diffrn_Wilson_scale 0.74 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.62 _refine_diff_density_max 0.54 _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 7967 _refine_ls_number_restraints 56 _refine_ls_number_parameters 520 _oxford_refine_ls_R_factor_ref 0.1282 _refine_ls_wR_factor_ref 0.1975 _refine_ls_goodness_of_fit_ref 0.9112 _refine_ls_shift/su_max 0.0051914 _refine_ls_shift/su_mean 0.0010352 _oxford_reflns_number_all 7967 _refine_ls_R_factor_all 0.1282 _refine_ls_wR_factor_all 0.1975 _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 4314 _refine_ls_R_factor_gt 0.0755 _refine_ls_wR_factor_gt 0.1271 _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.139E+04 0.215E+04 0.109E+04 275. ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens S1 S 0.73844(3) 0.09864(13) 0.73229(7) 0.0635 1.0000 Uani . . . . . . O2 O 0.75384(8) 0.0455(4) 0.80997(19) 0.0777 1.0000 Uani . . . . . . C3 C 0.69674(11) 0.0512(5) 0.7166(3) 0.0567 1.0000 Uani . . . . . . C4 C 0.67302(10) 0.0951(4) 0.6550(3) 0.0527 1.0000 Uani . . . . . . C5 C 0.67076(10) 0.2084(4) 0.6144(3) 0.0517 1.0000 Uani . . . . . . C6 C 0.63796(11) 0.2261(4) 0.5801(2) 0.0527 1.0000 Uani . . . . . . C7 C 0.62544(11) 0.3365(4) 0.5674(2) 0.0527 1.0000 Uani . . . . . . O8 O 0.59307(8) 0.3580(3) 0.53698(18) 0.0611 1.0000 Uani . . . . . . C9 C 0.58244(13) 0.3084(5) 0.4590(3) 0.0682 1.0000 Uani . . . . . . C10 C 0.55319(17) 0.3672(7) 0.4203(4) 0.0998 1.0000 Uani . . . . . . C11 C 0.53979(18) 0.3177(6) 0.3377(4) 0.1004 1.0000 Uani . . . . . . C12 C 0.64502(11) 0.4315(4) 0.5980(3) 0.0548 1.0000 Uani . . . . . . C13 C 0.67842(12) 0.4126(5) 0.6199(3) 0.0592 1.0000 Uani . . . . . . C14 C 0.69204(11) 0.3038(5) 0.6252(3) 0.0570 1.0000 Uani . . . . . . C15 C 0.62929(13) 0.5387(4) 0.6272(3) 0.0621 1.0000 Uani . . . . . . C16 C 0.63308(12) 0.5309(4) 0.7196(3) 0.0575 1.0000 Uani . . . . . . C17 C 0.61743(11) 0.4439(4) 0.7589(3) 0.0516 1.0000 Uani . . . . . . O18 O 0.59498(7) 0.3708(3) 0.71375(18) 0.0533 1.0000 Uani . . . . . . C19 C 0.56277(12) 0.4183(5) 0.6987(3) 0.0638 1.0000 Uani . . . . . . C20 C 0.53937(13) 0.3271(6) 0.6617(4) 0.0746 1.0000 Uani . . . . . . C21 C 0.50580(14) 0.3775(7) 0.6323(4) 0.0949 1.0000 Uani . . . . . . C22 C 0.62465(12) 0.4253(4) 0.8430(3) 0.0532 1.0000 Uani . . . . . . C23 C 0.60775(12) 0.3303(4) 0.8843(3) 0.0564 1.0000 Uani . . . . . . C24 C 0.62895(11) 0.2254(4) 0.9120(3) 0.0517 1.0000 Uani . . . . . . C25 C 0.62259(11) 0.1163(4) 0.8773(3) 0.0559 1.0000 Uani . . . . . . C30 C 0.64330(12) 0.0201(5) 0.8997(3) 0.0598 1.0000 Uani . . . . . . C31 C 0.66855(12) 0.0337(5) 0.9636(3) 0.0620 1.0000 Uani . . . . . . C32 C 0.67444(13) 0.1406(5) 1.0021(3) 0.0666 1.0000 Uani . . . . . . C33 C 0.65535(12) 0.2343(5) 0.9756(3) 0.0612 1.0000 Uani . . . . . . C34 C 0.64129(14) -0.0910(5) 0.8493(3) 0.0691 1.0000 Uani . . . . . . C35 C 0.65409(12) -0.0572(4) 0.7715(3) 0.0583 1.0000 Uani . . . . . . C36 C 0.68689(12) -0.0223(5) 0.7741(3) 0.0617 1.0000 Uani . . . . . . C37 C 0.63249(11) -0.0327(4) 0.7010(3) 0.0558 1.0000 Uani . . . . . . C38 C 0.64128(11) 0.0462(4) 0.6454(3) 0.0511 1.0000 Uani . . . . . . C39 C 0.61821(11) 0.1164(4) 0.5859(3) 0.0539 1.0000 Uani . . . . . . C44 C 0.64684(13) 0.5008(4) 0.8871(3) 0.0621 1.0000 Uani . . . . . . C45 C 0.66200(13) 0.5894(5) 0.8500(3) 0.0663 1.0000 Uani . . . . . . C46 C 0.65546(13) 0.6033(5) 0.7671(3) 0.0630 1.0000 Uani . . . . . . C47 C 0.75145(11) 0.0144(5) 0.6500(3) 0.0626 1.0000 Uani . . . . . . N48 N 0.74663(11) 0.0701(5) 0.5801(3) 0.0769 1.0000 Uani . . . . . . C49 C 0.75579(14) 0.0104(7) 0.5167(3) 0.0871 1.0000 Uani . . . . . . C50 C 0.76905(15) -0.0991(7) 0.5241(4) 0.0904 1.0000 Uani . . . . . . C51 C 0.77365(16) -0.1514(7) 0.5984(4) 0.0902 1.0000 Uani . . . . . . C52 C 0.76495(14) -0.0933(6) 0.6642(3) 0.0755 1.0000 Uani . . . . . . H91 H 0.5996 0.3145 0.4260 0.0832 1.0000 Uiso R . . . . . H92 H 0.5769 0.2267 0.4661 0.0833 1.0000 Uiso R . . . . . H102 H 0.5583 0.4478 0.4145 0.1195 1.0000 Uiso R . . . . . H101 H 0.5365 0.3593 0.4558 0.1194 1.0000 Uiso R . . . . . H111 H 0.5229 0.3669 0.3106 0.1510 1.0000 Uiso R . . . . . H113 H 0.5576 0.3125 0.3058 0.1510 1.0000 Uiso R . . . . . H112 H 0.5314 0.2418 0.3442 0.1511 1.0000 Uiso R . . . . . H131 H 0.6922 0.4773 0.6334 0.0715 1.0000 Uiso R . . . . . H141 H 0.7151 0.2928 0.6373 0.0698 1.0000 Uiso R . . . . . H152 H 0.6411 0.6069 0.6123 0.0752 1.0000 Uiso R . . . . . H151 H 0.6062 0.5430 0.6034 0.0750 1.0000 Uiso R . . . . . H191 H 0.5557 0.4451 0.7487 0.0790 1.0000 Uiso R . . . . . H192 H 0.5621 0.4822 0.6608 0.0790 1.0000 Uiso R . . . . . H201 H 0.5367 0.2678 0.7012 0.0911 1.0000 Uiso R . . . . . H202 H 0.5479 0.2917 0.6162 0.0909 1.0000 Uiso R . . . . . H211 H 0.4903 0.3159 0.6188 0.1458 1.0000 Uiso R . . . . . H212 H 0.4991 0.4254 0.6745 0.1459 1.0000 Uiso R . . . . . H213 H 0.5070 0.4243 0.5849 0.1462 1.0000 Uiso R . . . . . H231 H 0.6005 0.3626 0.9330 0.0691 1.0000 Uiso R . . . . . H232 H 0.5887 0.3047 0.8468 0.0686 1.0000 Uiso R . . . . . H311 H 0.6820 -0.0287 0.9810 0.0758 1.0000 Uiso R . . . . . H321 H 0.6911 0.1479 1.0458 0.0817 1.0000 Uiso R . . . . . H331 H 0.6597 0.3060 1.0002 0.0747 1.0000 Uiso R . . . . . H341 H 0.6551 -0.1488 0.8775 0.0847 1.0000 Uiso R . . . . . H342 H 0.6189 -0.1201 0.8378 0.0848 1.0000 Uiso R . . . . . H361 H 0.7021 -0.0465 0.8175 0.0754 1.0000 Uiso R . . . . . H391 H 0.6136 0.0768 0.5339 0.0651 1.0000 Uiso R . . . . . H392 H 0.5972 0.1318 0.6049 0.0652 1.0000 Uiso R . . . . . H441 H 0.6519 0.4906 0.9433 0.0763 1.0000 Uiso R . . . . . H451 H 0.6768 0.6386 0.8811 0.0800 1.0000 Uiso R . . . . . H461 H 0.6660 0.6607 0.7408 0.0785 1.0000 Uiso R . . . . . H491 H 0.7530 0.0461 0.4658 0.1052 1.0000 Uiso R . . . . . H501 H 0.7748 -0.1362 0.4787 0.1099 1.0000 Uiso R . . . . . H511 H 0.7832 -0.2252 0.6052 0.1102 1.0000 Uiso R . . . . . H521 H 0.7683 -0.1253 0.7166 0.0932 1.0000 Uiso R . . . . . O100 O 0.59614(8) 0.1017(3) 0.8168(2) 0.0645 1.0000 Uani D . . . . . C101 C 0.5697(2) 0.0312(8) 0.8327(6) 0.0727 0.7000 Uani D U . 1 1 . C102 C 0.5462(3) 0.1002(9) 0.8704(7) 0.0981 0.7000 Uani D U . 1 1 . C103 C 0.5173(3) 0.0261(13) 0.8917(9) 0.1165 0.7000 Uani D U . 1 1 . C201 C 0.5688(5) 0.070(2) 0.8684(14) 0.0720 0.3000 Uani D U . 1 2 . C202 C 0.5384(5) 0.051(2) 0.8073(14) 0.0933 0.3000 Uani D U . 1 2 . C203 C 0.5093(8) 0.003(3) 0.846(2) 0.1156 0.3000 Uani D U . 1 2 . O110 O 0.60055(8) -0.0744(3) 0.6941(2) 0.0682 1.0000 Uani D . . . . . C111 C 0.5875(4) -0.1300(12) 0.6190(9) 0.0709 0.6000 Uani D U . 2 1 . C112 C 0.5634(3) -0.2229(8) 0.6372(7) 0.0661 0.6000 Uani D U . 2 1 . C211 C 0.5932(6) -0.1636(19) 0.6416(14) 0.0736 0.4000 Uani D U . 2 2 . C212 C 0.5561(4) -0.1693(13) 0.6169(11) 0.0721 0.4000 Uani D U . 2 2 . C113 C 0.54425(17) -0.2690(7) 0.5580(5) 0.0893 0.6000 Uani D U . 2 1 . C213 C 0.54593(17) -0.2817(7) 0.5738(5) 0.0903 0.4000 Uani D U . 2 2 . H1011 H 0.5776 -0.0333 0.8679 0.0891 0.7000 Uiso R . . 1 1 . H1012 H 0.5584 -0.0004 0.7820 0.0892 0.7000 Uiso R . . 1 1 . H1021 H 0.5575 0.1352 0.9198 0.1203 0.7000 Uiso R . . 1 1 . H1022 H 0.5377 0.1603 0.8317 0.1202 0.7000 Uiso R . . 1 1 . H1031 H 0.5021 0.0741 0.9149 0.1760 0.7000 Uiso R . . 1 1 . H1033 H 0.5252 -0.0338 0.9296 0.1759 0.7000 Uiso R . . 1 1 . H1032 H 0.5062 -0.0089 0.8430 0.1760 0.7000 Uiso R . . 1 1 . H2011 H 0.5744 0.0004 0.9003 0.0881 0.3000 Uiso R . . 1 2 . H2012 H 0.5655 0.1339 0.9041 0.0881 0.3000 Uiso R . . 1 2 . H2021 H 0.5437 -0.0034 0.7665 0.1170 0.3000 Uiso R . . 1 2 . H2022 H 0.5317 0.1239 0.7817 0.1170 0.3000 Uiso R . . 1 2 . H2031 H 0.4914 -0.0142 0.8040 0.1740 0.3000 Uiso R . . 1 2 . H2032 H 0.5163 -0.0670 0.8748 0.1740 0.3000 Uiso R . . 1 2 . H2033 H 0.5023 0.0580 0.8829 0.1740 0.3000 Uiso R . . 1 2 . H1111 H 0.6052 -0.1637 0.5940 0.0838 0.6000 Uiso R . . 2 1 . H1112 H 0.5761 -0.0733 0.5824 0.0842 0.6000 Uiso R . . 2 1 . H1122 H 0.5759 -0.2879 0.6636 0.0820 0.6000 Uiso R . . 2 1 . H1121 H 0.5493 -0.1917 0.6742 0.0821 0.6000 Uiso R . . 2 1 . H2121 H 0.5450 -0.1692 0.6647 0.0870 0.4000 Uiso R . . 2 2 . H2122 H 0.5483 -0.1044 0.5823 0.0869 0.4000 Uiso R . . 2 2 . H1131 H 0.5305 -0.3326 0.5712 0.1233 0.6000 Uiso R . . 2 1 . H1132 H 0.5580 -0.2939 0.5189 0.1231 0.6000 Uiso R . . 2 1 . H1133 H 0.5305 -0.2058 0.5354 0.1230 0.6000 Uiso R . . 2 1 . H2131 H 0.5239 -0.2797 0.5442 0.1251 0.4000 Uiso R . . 2 2 . H2132 H 0.5480 -0.3453 0.6121 0.1251 0.4000 Uiso R . . 2 2 . H2133 H 0.5617 -0.2908 0.5367 0.1251 0.4000 Uiso R . . 2 2 . H2111 H 0.6013 -0.2337 0.6672 0.0883 0.4000 Uiso R . . 2 2 . H2112 H 0.6038 -0.1514 0.5955 0.0883 0.4000 Uiso . . . 2 2 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0481(6) 0.0845(9) 0.0548(7) -0.0059(6) -0.0031(5) 0.0108(6) O2 0.057(2) 0.128(3) 0.0437(17) -0.005(2) -0.0051(15) 0.024(2) C3 0.049(2) 0.067(3) 0.053(2) -0.002(2) 0.0029(19) 0.011(2) C4 0.045(2) 0.068(3) 0.044(2) -0.011(2) 0.0022(18) 0.005(2) C5 0.044(2) 0.069(3) 0.042(2) -0.003(2) 0.0046(17) 0.003(2) C6 0.046(2) 0.074(3) 0.037(2) -0.006(2) 0.0024(17) -0.001(2) C7 0.049(2) 0.069(3) 0.038(2) 0.003(2) 0.0007(17) 0.002(2) O8 0.0528(17) 0.084(2) 0.0436(16) -0.0035(16) -0.0023(13) 0.0099(17) C9 0.066(3) 0.084(4) 0.049(3) -0.009(3) -0.011(2) -0.002(3) C10 0.095(5) 0.111(5) 0.078(4) -0.008(4) -0.038(3) 0.020(4) C11 0.110(5) 0.102(5) 0.076(4) -0.002(4) -0.032(4) -0.005(4) C12 0.055(3) 0.069(3) 0.041(2) 0.009(2) 0.0066(18) -0.002(2) C13 0.053(3) 0.075(3) 0.048(2) 0.008(2) 0.003(2) -0.008(2) C14 0.042(2) 0.080(3) 0.048(2) 0.000(2) 0.0045(18) -0.002(2) C15 0.069(3) 0.060(3) 0.057(3) 0.013(2) 0.007(2) 0.000(2) C16 0.064(3) 0.057(3) 0.051(2) 0.004(2) 0.005(2) -0.005(2) C17 0.054(2) 0.057(3) 0.043(2) 0.0034(19) 0.0030(18) 0.006(2) O18 0.0558(17) 0.0549(18) 0.0472(16) -0.0009(14) 0.0015(13) 0.0000(14) C19 0.058(3) 0.066(3) 0.066(3) -0.001(2) 0.004(2) 0.000(2) C20 0.059(3) 0.091(4) 0.073(3) -0.003(3) 0.008(3) -0.010(3) C21 0.060(3) 0.124(6) 0.098(5) -0.013(4) 0.001(3) -0.005(4) C22 0.059(3) 0.055(3) 0.046(2) 0.0007(19) 0.0092(19) 0.009(2) C23 0.058(3) 0.063(3) 0.052(2) 0.005(2) 0.018(2) 0.007(2) C24 0.049(2) 0.064(3) 0.044(2) 0.005(2) 0.0128(18) 0.005(2) C25 0.052(2) 0.067(3) 0.048(2) 0.011(2) 0.0068(19) 0.004(2) C30 0.060(3) 0.065(3) 0.057(3) 0.016(2) 0.017(2) 0.007(2) C31 0.059(3) 0.070(3) 0.057(3) 0.024(2) 0.010(2) 0.008(2) C32 0.059(3) 0.088(4) 0.051(3) 0.015(3) 0.004(2) 0.001(3) C33 0.066(3) 0.078(3) 0.039(2) 0.002(2) 0.007(2) 0.000(3) C34 0.076(3) 0.061(3) 0.069(3) 0.016(3) 0.003(3) 0.005(3) C35 0.059(3) 0.055(3) 0.061(3) -0.001(2) 0.011(2) 0.006(2) C36 0.059(3) 0.068(3) 0.056(3) 0.003(2) 0.002(2) 0.023(2) C37 0.051(2) 0.054(3) 0.061(3) -0.008(2) 0.005(2) 0.004(2) C38 0.048(2) 0.057(3) 0.047(2) -0.011(2) 0.0037(18) 0.0020(19) C39 0.046(2) 0.065(3) 0.049(2) -0.006(2) 0.0009(18) 0.001(2) C44 0.072(3) 0.061(3) 0.051(3) -0.002(2) 0.002(2) 0.008(2) C45 0.074(3) 0.056(3) 0.066(3) -0.008(2) -0.001(3) 0.001(2) C46 0.066(3) 0.058(3) 0.062(3) 0.002(2) 0.001(2) -0.004(2) C47 0.044(2) 0.093(4) 0.049(2) 0.002(3) 0.0009(19) 0.002(2) N48 0.059(3) 0.115(4) 0.058(3) 0.010(3) 0.011(2) 0.007(3) C49 0.061(3) 0.144(7) 0.056(3) 0.000(4) 0.009(3) 0.004(4) C50 0.072(4) 0.135(6) 0.067(4) -0.028(4) 0.019(3) -0.004(4) C51 0.086(4) 0.103(5) 0.085(4) -0.027(4) 0.024(3) 0.007(4) C52 0.074(4) 0.095(4) 0.059(3) -0.003(3) 0.012(3) 0.015(3) O100 0.0562(19) 0.064(2) 0.070(2) 0.0058(17) -0.0024(16) 0.0018(16) C101 0.053(4) 0.074(6) 0.090(7) -0.017(4) 0.006(4) -0.008(4) C102 0.100(7) 0.099(7) 0.105(7) -0.012(6) 0.048(6) -0.007(6) C103 0.099(9) 0.096(8) 0.170(17) -0.027(9) 0.073(11) -0.021(6) C201 0.050(7) 0.076(10) 0.087(11) -0.015(8) -0.002(8) -0.005(8) C202 0.090(9) 0.100(10) 0.095(10) -0.006(9) 0.031(9) -0.013(9) C203 0.093(11) 0.094(12) 0.17(2) -0.026(13) 0.060(14) -0.027(9) O110 0.059(2) 0.068(2) 0.077(2) -0.0187(18) 0.0084(17) -0.0128(17) C111 0.082(8) 0.067(9) 0.060(8) 0.001(5) -0.001(6) -0.015(7) C112 0.065(6) 0.049(6) 0.084(7) -0.006(5) 0.011(5) -0.001(4) C211 0.082(9) 0.059(11) 0.075(12) -0.012(8) -0.003(8) -0.015(9) C212 0.073(8) 0.057(8) 0.087(9) -0.008(7) 0.012(7) -0.003(7) C113 0.084(6) 0.091(6) 0.087(6) 0.006(5) -0.006(5) -0.019(5) C213 0.082(7) 0.094(8) 0.090(8) 0.005(7) -0.006(7) -0.014(7) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.436(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 . O2 . 1.488(4) yes S1 . C3 . 1.787(5) yes S1 . C47 . 1.824(5) yes C3 . C4 . 1.404(6) yes C3 . C36 . 1.384(7) yes C4 . C5 . 1.467(7) yes C4 . C38 . 1.412(6) yes C5 . C6 . 1.404(6) yes C5 . C14 . 1.402(7) yes C6 . C7 . 1.377(7) yes C6 . C39 . 1.514(7) yes C7 . O8 . 1.379(5) yes C7 . C12 . 1.410(7) yes O8 . C9 . 1.429(5) yes C9 . C10 . 1.449(7) yes C9 . H91 . 0.959 no C9 . H92 . 0.980 no C10 . C11 . 1.517(8) yes C10 . H102 . 0.960 no C10 . H101 . 0.973 no C11 . H111 . 0.959 no C11 . H113 . 0.970 no C11 . H112 . 0.953 no C12 . C13 . 1.389(6) yes C12 . C15 . 1.509(7) yes C13 . C14 . 1.371(7) yes C13 . H131 . 0.945 no C14 . H141 . 0.950 no C15 . C16 . 1.529(6) yes C15 . H152 . 0.975 no C15 . H151 . 0.978 no C16 . C17 . 1.405(6) yes C16 . C46 . 1.400(7) yes C17 . O18 . 1.388(5) yes C17 . C22 . 1.406(6) yes O18 . C19 . 1.424(6) yes C19 . C20 . 1.498(7) yes C19 . H191 . 0.971 no C19 . H192 . 0.968 no C20 . C21 . 1.515(8) yes C20 . H201 . 0.967 no C20 . H202 . 0.971 no C21 . H211 . 0.960 no C21 . H212 . 0.967 no C21 . H213 . 0.963 no C22 . C23 . 1.516(6) yes C22 . C44 . 1.392(7) yes C23 . C24 . 1.523(6) yes C23 . H231 . 0.979 no C23 . H232 . 0.975 no C24 . C25 . 1.393(7) yes C24 . C33 . 1.407(6) yes C25 . C30 . 1.416(7) yes C25 . O100 . 1.382(5) yes C30 . C31 . 1.385(7) yes C30 . C34 . 1.527(7) yes C31 . C32 . 1.395(8) yes C31 . H311 . 0.928 no C32 . C33 . 1.371(7) yes C32 . H321 . 0.929 no C33 . H331 . 0.928 no C34 . C35 . 1.521(7) yes C34 . H341 . 0.954 no C34 . H342 . 0.974 no C35 . C36 . 1.406(7) yes C35 . C37 . 1.396(7) yes C36 . H361 . 0.928 no C37 . C38 . 1.383(7) yes C37 . O110 . 1.391(6) yes C38 . C39 . 1.506(6) yes C39 . H391 . 0.973 no C39 . H392 . 0.981 no C44 . C45 . 1.390(7) yes C44 . H441 . 0.936 no C45 . C46 . 1.377(7) yes C45 . H451 . 0.934 no C46 . H461 . 0.935 no C47 . N48 . 1.320(6) yes C47 . C52 . 1.367(8) yes N48 . C49 . 1.360(8) yes C49 . C50 . 1.373(10) yes C49 . H491 . 0.934 no C50 . C51 . 1.366(9) yes C50 . H501 . 0.929 no C51 . C52 . 1.376(8) yes C51 . H511 . 0.937 no C52 . H521 . 0.940 no O100 . C101 . 1.417(9) yes O100 . C201 . 1.56(2) yes C101 . C102 . 1.463(12) yes C101 . H1011 . 0.973 no C101 . H1012 . 0.973 no C102 . C103 . 1.550(14) yes C102 . H1021 . 0.972 no C102 . H1022 . 0.975 no C103 . H1031 . 0.959 no C103 . H1033 . 0.960 no C103 . H1032 . 0.959 no C201 . C202 . 1.51(3) yes C201 . H2011 . 0.972 no C201 . H2012 . 0.968 no C202 . C203 . 1.54(3) yes C202 . H2021 . 0.968 no C202 . H2022 . 0.969 no C203 . H2031 . 0.960 no C203 . H2032 . 0.959 no C203 . H2033 . 0.960 no O110 . C111 . 1.438(15) yes O110 . C211 . 1.35(2) yes C111 . C112 . 1.520(17) yes C111 . H1111 . 0.974 no C111 . H1112 . 0.966 no C112 . C113 . 1.530(12) yes C112 . H1122 . 0.977 no C112 . H1121 . 0.976 no C211 . C212 . 1.53(3) yes C211 . H2111 . 0.950 no C211 . H2112 . 0.948 no C212 . C213 . 1.510(16) yes C212 . H2121 . 0.974 no C212 . H2122 . 0.969 no C113 . H1131 . 0.970 no C113 . H1132 . 0.968 no C113 . H1133 . 0.965 no C213 . H2131 . 0.970 no C213 . H2132 . 0.967 no C213 . H2133 . 0.965 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 . S1 . C3 . 106.3(2) yes O2 . S1 . C47 . 107.5(2) yes C3 . S1 . C47 . 96.3(2) yes S1 . C3 . C4 . 123.3(4) yes S1 . C3 . C36 . 117.3(4) yes C4 . C3 . C36 . 118.9(4) yes C3 . C4 . C5 . 130.4(4) yes C3 . C4 . C38 . 118.3(5) yes C5 . C4 . C38 . 107.9(4) yes C4 . C5 . C6 . 108.0(4) yes C4 . C5 . C14 . 129.9(4) yes C6 . C5 . C14 . 119.1(5) yes C5 . C6 . C7 . 120.9(4) yes C5 . C6 . C39 . 110.3(4) yes C7 . C6 . C39 . 126.0(4) yes C6 . C7 . O8 . 122.9(4) yes C6 . C7 . C12 . 118.6(4) yes O8 . C7 . C12 . 117.7(4) yes C7 . O8 . C9 . 114.4(4) yes O8 . C9 . C10 . 110.0(5) yes O8 . C9 . H91 . 109.8 no C10 . C9 . H91 . 110.2 no O8 . C9 . H92 . 108.7 no C10 . C9 . H92 . 108.1 no H91 . C9 . H92 . 110.1 no C9 . C10 . C11 . 113.4(6) yes C9 . C10 . H102 . 108.5 no C11 . C10 . H102 . 109.1 no C9 . C10 . H101 . 107.5 no C11 . C10 . H101 . 108.7 no H102 . C10 . H101 . 109.7 no C10 . C11 . H111 . 110.5 no C10 . C11 . H113 . 108.5 no H111 . C11 . H113 . 109.5 no C10 . C11 . H112 . 109.5 no H111 . C11 . H112 . 110.1 no H113 . C11 . H112 . 108.8 no C7 . C12 . C13 . 117.8(5) yes C7 . C12 . C15 . 120.1(4) yes C13 . C12 . C15 . 119.9(5) yes C12 . C13 . C14 . 122.7(5) yes C12 . C13 . H131 . 118.6 no C14 . C13 . H131 . 118.6 no C5 . C14 . C13 . 117.8(4) yes C5 . C14 . H141 . 120.7 no C13 . C14 . H141 . 121.5 no C12 . C15 . C16 . 107.0(4) yes C12 . C15 . H152 . 108.9 no C16 . C15 . H152 . 108.8 no C12 . C15 . H151 . 110.5 no C16 . C15 . H151 . 111.2 no H152 . C15 . H151 . 110.4 no C15 . C16 . C17 . 121.7(4) yes C15 . C16 . C46 . 119.8(4) yes C17 . C16 . C46 . 118.2(4) yes C16 . C17 . O18 . 119.7(4) yes C16 . C17 . C22 . 121.9(4) yes O18 . C17 . C22 . 118.4(4) yes C17 . O18 . C19 . 113.1(4) yes O18 . C19 . C20 . 109.3(4) yes O18 . C19 . H191 . 111.0 no C20 . C19 . H191 . 108.7 no O18 . C19 . H192 . 110.0 no C20 . C19 . H192 . 108.1 no H191 . C19 . H192 . 109.6 no C19 . C20 . C21 . 111.5(5) yes C19 . C20 . H201 . 110.2 no C21 . C20 . H201 . 107.6 no C19 . C20 . H202 . 109.4 no C21 . C20 . H202 . 109.0 no H201 . C20 . H202 . 109.1 no C20 . C21 . H211 . 109.8 no C20 . C21 . H212 . 109.2 no H211 . C21 . H212 . 109.9 no C20 . C21 . H213 . 109.1 no H211 . C21 . H213 . 109.6 no H212 . C21 . H213 . 109.4 no C17 . C22 . C23 . 121.3(4) yes C17 . C22 . C44 . 117.3(5) yes C23 . C22 . C44 . 121.4(4) yes C22 . C23 . C24 . 115.4(4) yes C22 . C23 . H231 . 108.6 no C24 . C23 . H231 . 106.4 no C22 . C23 . H232 . 107.8 no C24 . C23 . H232 . 109.1 no H231 . C23 . H232 . 109.4 no C23 . C24 . C25 . 121.7(4) yes C23 . C24 . C33 . 121.1(5) yes C25 . C24 . C33 . 117.1(4) yes C24 . C25 . C30 . 121.8(4) yes C24 . C25 . O100 . 119.6(4) yes C30 . C25 . O100 . 118.6(5) yes C25 . C30 . C31 . 118.1(5) yes C25 . C30 . C34 . 122.0(5) yes C31 . C30 . C34 . 119.5(5) yes C30 . C31 . C32 . 121.0(5) yes C30 . C31 . H311 . 120.1 no C32 . C31 . H311 . 119.0 no C31 . C32 . C33 . 119.6(5) yes C31 . C32 . H321 . 120.0 no C33 . C32 . H321 . 120.4 no C24 . C33 . C32 . 122.0(5) yes C24 . C33 . H331 . 118.5 no C32 . C33 . H331 . 119.5 no C30 . C34 . C35 . 104.9(4) yes C30 . C34 . H341 . 109.4 no C35 . C34 . H341 . 110.0 no C30 . C34 . H342 . 111.7 no C35 . C34 . H342 . 110.9 no H341 . C34 . H342 . 109.7 no C34 . C35 . C36 . 120.0(5) yes C34 . C35 . C37 . 120.8(5) yes C36 . C35 . C37 . 117.4(5) yes C35 . C36 . C3 . 122.2(4) yes C35 . C36 . H361 . 118.2 no C3 . C36 . H361 . 119.5 no C35 . C37 . C38 . 120.0(4) yes C35 . C37 . O110 . 118.6(5) yes C38 . C37 . O110 . 120.7(4) yes C4 . C38 . C37 . 121.0(4) yes C4 . C38 . C39 . 110.2(4) yes C37 . C38 . C39 . 126.3(4) yes C6 . C39 . C38 . 101.3(3) yes C6 . C39 . H391 . 111.9 no C38 . C39 . H391 . 111.0 no C6 . C39 . H392 . 112.2 no C38 . C39 . H392 . 112.8 no H391 . C39 . H392 . 107.7 no C22 . C44 . C45 . 121.8(5) yes C22 . C44 . H441 . 118.9 no C45 . C44 . H441 . 119.3 no C44 . C45 . C46 . 119.8(5) yes C44 . C45 . H451 . 119.9 no C46 . C45 . H451 . 120.2 no C16 . C46 . C45 . 120.9(5) yes C16 . C46 . H461 . 118.0 no C45 . C46 . H461 . 121.1 no S1 . C47 . N48 . 112.5(4) yes S1 . C47 . C52 . 120.7(4) yes N48 . C47 . C52 . 126.8(5) yes C47 . N48 . C49 . 114.6(6) yes N48 . C49 . C50 . 123.2(6) yes N48 . C49 . H491 . 118.1 no C50 . C49 . H491 . 118.7 no C49 . C50 . C51 . 119.2(6) yes C49 . C50 . H501 . 119.7 no C51 . C50 . H501 . 121.2 no C50 . C51 . C52 . 119.4(7) yes C50 . C51 . H511 . 120.7 no C52 . C51 . H511 . 119.9 no C51 . C52 . C47 . 116.8(6) yes C51 . C52 . H521 . 121.9 no C47 . C52 . H521 . 121.2 no C25 . O100 . C101 . 118.7(5) yes C25 . O100 . C201 . 100.6(8) yes O100 . C101 . C102 . 110.1(8) yes O100 . C101 . H1011 . 110.6 no C102 . C101 . H1011 . 109.9 no O100 . C101 . H1012 . 109.6 no C102 . C101 . H1012 . 108.4 no H1011 . C101 . H1012 . 108.2 no C101 . C102 . C103 . 112.2(9) yes C101 . C102 . H1021 . 108.9 no C103 . C102 . H1021 . 108.9 no C101 . C102 . H1022 . 107.5 no C103 . C102 . H1022 . 109.1 no H1021 . C102 . H1022 . 110.3 no C102 . C103 . H1031 . 110.1 no C102 . C103 . H1033 . 110.3 no H1031 . C103 . H1033 . 109.1 no C102 . C103 . H1032 . 108.9 no H1031 . C103 . H1032 . 109.0 no H1033 . C103 . H1032 . 109.2 no O100 . C201 . C202 . 105.0(16) yes O100 . C201 . H2011 . 111.4 no C202 . C201 . H2011 . 110.6 no O100 . C201 . H2012 . 109.9 no C202 . C201 . H2012 . 110.5 no H2011 . C201 . H2012 . 109.5 no C201 . C202 . C203 . 113(2) yes C201 . C202 . H2021 . 108.7 no C203 . C202 . H2021 . 109.4 no C201 . C202 . H2022 . 108.8 no C203 . C202 . H2022 . 107.7 no H2021 . C202 . H2022 . 109.3 no C202 . C203 . H2031 . 109.3 no C202 . C203 . H2032 . 108.3 no H2031 . C203 . H2032 . 109.5 no C202 . C203 . H2033 . 111.0 no H2031 . C203 . H2033 . 109.3 no H2032 . C203 . H2033 . 109.4 no C37 . O110 . C111 . 117.1(8) yes C37 . O110 . C211 . 115.7(13) yes O110 . C111 . C112 . 108.2(11) yes O110 . C111 . H1111 . 109.9 no C112 . C111 . H1111 . 110.9 no O110 . C111 . H1112 . 109.5 no C112 . C111 . H1112 . 109.5 no H1111 . C111 . H1112 . 108.8 no C111 . C112 . C113 . 110.0(9) yes C111 . C112 . H1122 . 108.2 no C113 . C112 . H1122 . 107.1 no C111 . C112 . H1121 . 109.4 no C113 . C112 . H1121 . 113.1 no H1122 . C112 . H1121 . 108.8 no O110 . C211 . C212 . 109.0(19) yes O110 . C211 . H2111 . 108.9 no C212 . C211 . H2111 . 110.8 no O110 . C211 . H2112 . 109.0 no C212 . C211 . H2112 . 110.5 no H2111 . C211 . H2112 . 108.6 no C211 . C212 . C213 . 111.2(14) yes C211 . C212 . H2121 . 110.5 no C213 . C212 . H2121 . 105.0 no C211 . C212 . H2122 . 111.0 no C213 . C212 . H2122 . 109.6 no H2121 . C212 . H2122 . 109.4 no C112 . C113 . H1131 . 108.1 no C112 . C113 . H1132 . 113.9 no H1131 . C113 . H1132 . 110.2 no C112 . C113 . H1133 . 106.0 no H1131 . C113 . H1133 . 109.2 no H1132 . C113 . H1133 . 109.3 no C212 . C213 . H2131 . 113.3 no C212 . C213 . H2132 . 110.2 no H2131 . C213 . H2132 . 109.9 no C212 . C213 . H2133 . 103.5 no H2131 . C213 . H2133 . 110.1 no H2132 . C213 . H2133 . 109.7 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C13 . H131 . O2 7_656 147 0.95 2.42 3.249(11) yes C20 . H202 . O8 . 131 0.97 2.55 3.270(11) yes _iucr_refine_instruction_details_constraints ; BLOCK SCALE X'S, U'S RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S) RIDE C ( 10,X'S) H ( 102,X'S) H ( 101,X'S) RIDE C ( 11,X'S) H ( 111,X'S) H ( 113,X'S) H ( 112,X'S) RIDE C ( 13,X'S) H ( 131,X'S) RIDE C ( 14,X'S) H ( 141,X'S) RIDE C ( 15,X'S) H ( 152,X'S) H ( 151,X'S) RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S) RIDE C ( 23,X'S) H ( 231,X'S) H ( 232,X'S) RIDE C ( 31,X'S) H ( 311,X'S) RIDE C ( 32,X'S) H ( 321,X'S) RIDE C ( 33,X'S) H ( 331,X'S) RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,X'S) RIDE C ( 36,X'S) H ( 361,X'S) RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) RIDE C ( 44,X'S) H ( 441,X'S) RIDE C ( 45,X'S) H ( 451,X'S) RIDE C ( 46,X'S) H ( 461,X'S) RIDE C ( 49,X'S) H ( 491,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE C ( 51,X'S) H ( 511,X'S) RIDE C ( 52,X'S) H ( 521,X'S) RIDE C ( 101,X'S) H (1011,X'S) H (1012,X'S) RIDE C ( 102,X'S) H (1021,X'S) H (1022,X'S) RIDE C ( 103,X'S) H (1031,X'S) H (1033,X'S) H (1032,X'S) RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) RIDE C ( 202,X'S) H (2021,X'S) H (2022,X'S) RIDE C ( 203,X'S) H (2031,X'S) H (2032,X'S) H (2033,X'S) RIDE C ( 111,X'S) H (1111,X'S) H (1112,X'S) RIDE C ( 112,X'S) H (1122,X'S) H (1121,X'S) RIDE C ( 211,X'S) H (2111,X'S) RIDE C ( 212,X'S) H (2121,X'S) H (2122,X'S) RIDE C ( 113,X'S) H (1131,X'S) H (1132,X'S) H (1133,X'S) CONT C ( 213,X'S) H (2131,X'S) H (2132,X'S) H (2133,X'S) END ; _iucr_refine_instruction_details_restraints ; NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) DISTANCE 1.441000 , 0.050000 = O(100) TO C(101) DISTANCE 1.525000 , 0.050000 = C(101) TO C(102) DISTANCE 1.539000 , 0.050000 = C(102) TO C(103) DISTANCE 2.372000 , 0.050000 = O(100) TO C(102) DISTANCE 2.531000 , 0.050000 = C(101) TO C(103) DISTANCE 1.441000 , 0.050000 = O(100) TO C(201) DISTANCE 1.525000 , 0.050000 = C(201) TO C(202) DISTANCE 1.539000 , 0.050000 = C(202) TO C(203) DISTANCE 2.372000 , 0.050000 = O(100) TO C(202) DISTANCE 2.531000 , 0.050000 = C(201) TO C(203) U(IJ)'S 0.0, 0.010000 = C(101) TO C(201) U(IJ)'S 0.0, 0.010000 = C(102) TO C(202) U(IJ)'S 0.0, 0.010000 = C(103) TO C(203) DISTANCE 1.441000 , 0.050000 = O(110) TO C(111) DISTANCE 1.525000 , 0.050000 = C(111) TO C(112) DISTANCE 1.539000 , 0.050000 = C(112) TO C(113) DISTANCE 2.372000 , 0.050000 = O(110) TO C(112) DISTANCE 2.531000 , 0.050000 = C(111) TO C(113) DISTANCE 1.441000 , 0.050000 = O(110) TO C(211) DISTANCE 1.525000 , 0.050000 = C(211) TO C(212) DISTANCE 1.539000 , 0.050000 = C(212) TO C(213) DISTANCE 2.372000 , 0.050000 = O(110) TO C(212) DISTANCE 2.531000 , 0.050000 = C(211) TO C(213) U(IJ)'S 0.0, 0.010000 = C(111) TO C(211) U(IJ)'S 0.0, 0.010000 = C(112) TO C(212) U(IJ)'S 0.0, 0.010000 = C(113) TO C(213) END ; data_I _database_code_depnum_ccdc_archive 'CCDC 920409' #TrackingRef 'CCDC_920409.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C45 H51 N1 O4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C45 H51 N1 O4' _chemical_formula_weight 669.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b n 21' _symmetry_space_group_name_Hall 'P -2xab;-2yabc;2zc' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z+1/2 4 -x+1/2,y+1/2,z _cell_length_a 9.4797(8) _cell_length_b 19.1121(12) _cell_length_c 41.8099(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 7575.0(8) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 1 0.8873(8) 1 0 0 0 1 0 0 0 1 2 0.1127(8) 0.0034 -2.011 -0.0116 0.4966 0.0061 -0.0017 0 0 1 _cell_formula_units_Z 8 _cell_measurement_reflns_used 5866 _cell_measurement_theta_min 4.66 _cell_measurement_theta_max 75.75 _cell_measurement_temperature 190 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 1.1744 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 2880 _exptl_absorpt_coefficient_mu 0.577 _exptl_crystal_description prism _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.18 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.711 _exptl_absorpt_correction_T_max 1 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 190 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Onyx' _diffrn_detector ? _diffrn_detector_area_resol_mean 8.1917 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 32325 _diffrn_reflns_theta_min 4.66 _diffrn_reflns_theta_max 76.23 _diffrn_reflns_theta_full 76.23 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0783 _diffrn_reflns_av_sigmaI/netI 0.0103 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; The geometry of disordered propoxy groups was restricted to have similar bondlengths and angles using Jana2006 distfix and anglefix restrains. The corresponding atom were restricted to have similar ADP's. Used restraints are listed below: distfix = 0.001 O37a C38a; O41a C42a; O41a C42a'; O33a C34a; O33a C34a'; O29a C30a; O29a C30a'; O29a C30a''; distfix = 0.001 C38a C39a; C42a C43a; C42a' C43a'; C34a C35a; C34a' C35a'; C30a C31a; C30a' C31a'; C30a'' C31a''; distfix = 0.001 C38a C39a; C43a C44a; C43a' C44a'; C35a C36a; C35a' C36a'; C31a C32a; C31a' C32a'; C31a'' C32a''; distfix = 0.001 O37a C38a; O41b C42b; O41b C42b'; O37b C38b; O37b C38b'; O33b C34b; O33b C34b'; O33b C34b''; distfix = 0.001 C38a C39a; C42b C43b; C42b' C43b'; C38b C39b; C38b' C39b'; C34b C35b; C34b' C35b'; C34b'' C35b''; distfix = 0.001 C39a C40a; C43b C44b; C43b' C44b'; C39b C40b; C39b' C40b'; C35b C36b; C35b' C36b'; C35b'' C36b''; anglefix = 0.01 O37a C38a C39a; O41a C42a C43a; O41a C42a' C43a'; O33a C34a C35a; O33a C34a' C35a'; O29a C30a C31a; O29a C30a' C31a'; O29a C30a'' C31a''; anglefix = 0.01 C38a C39a C40a; C42a C43a C44a; C42a' C43a' C44a'; C34a C35a C36a; C34a' C35a' C36a'; C30a C31a C32a; C30a' C31a' C32a'; C30a'' C31a'' C32a''; anglefix = 0.01 O37a C38a C39a; O41b C42b C43b; O41b C42b' C43b'; O37b C38b C39b; O37b C38b' C39b'; O33b C34b C35b; O33b C34b' C35b'; O33b C34b'' C35b''; anglefix = 0.01 C38a C39a C40a; C42b C43b C44b; C42b' C43b' C44b'; C38b C39b C40b; C38b' C39b' C40b'; C34b C35b C36b; C34b' C35b' C36b'; C34b'' C35b'' C36b''; restric C34a 12 C34a' restric C35a 12 C35a' restric C36a 12 C36a' restric C42a 12 C42a' restric C43a 12 C43a' restric C44a 12 C44a' restric C30a 12 C30a' C30a'' restric C31a 12 C31a' C31a'' restric C32a 12 C32a' C32a'' restric C38b 12 C38b' restric C39b 12 C39b' restric C40b 12 C40b' restric C42b 12 C42b' restric C43b 12 C43b' restric C44b 12 C44b' restric C34b 12 C34b' C34b'' restric C35b 12 C35b' C35b'' restric C36b 12 C36b' C36b'' restric C30a 12 C31a C32a ; _reflns_number_total 24548 _reflns_number_gt 18733 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1117 _refine_ls_wR_factor_gt 0.1847 _refine_ls_R_factor_all 0.1355 _refine_ls_wR_factor_ref 0.1929 _refine_ls_goodness_of_fit_ref 2.98 _refine_ls_goodness_of_fit_gt 3.28 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 24548 _refine_ls_number_parameters 944 _refine_ls_number_restraints 70 _refine_ls_number_constraints 841 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0025000002F^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.0497 _refine_ls_shift/su_mean 0.0016 _refine_diff_density_max 0.34 _refine_diff_density_min -0.41 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ; 7049 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1a C -0.0407(5) 0.1573(2) 0.14902(11) Uani 0.0540(13) 4 1 d . . . C2a C -0.0196(6) 0.1781(2) 0.18382(11) Uani 0.0611(15) 4 1 d . . . C3a C -0.1060(5) 0.1303(2) 0.20534(11) Uani 0.0565(13) 4 1 d . . . C4a C -0.2457(5) 0.1207(3) 0.19956(13) Uani 0.0638(16) 4 1 d . . . C5a C -0.3303(6) 0.0746(3) 0.21789(13) Uani 0.0662(16) 4 1 d . . . C6a C -0.2612(5) 0.0359(3) 0.24130(12) Uani 0.0638(16) 4 1 d . . . C7a C -0.1196(5) 0.0429(2) 0.24735(10) Uani 0.0511(12) 4 1 d . . . C8a C -0.0487(5) -0.0074(2) 0.27074(11) Uani 0.0559(13) 4 1 d . . . C9a C -0.0905(5) -0.0804(2) 0.26182(11) Uani 0.0545(12) 4 1 d . . . C10a C -0.1874(6) -0.1189(3) 0.27975(12) Uani 0.0666(17) 4 1 d . . . C11a C -0.2400(6) -0.1819(3) 0.26874(13) Uani 0.0725(18) 4 1 d . . . C12a C -0.1980(6) -0.2072(2) 0.23941(12) Uani 0.0661(16) 4 1 d . . . C13a C -0.1017(5) -0.1710(2) 0.22092(12) Uani 0.0613(14) 4 1 d . . . C14a C -0.0635(6) -0.1942(2) 0.18691(12) Uani 0.0646(15) 4 1 d . . . C15a C -0.1259(5) -0.1429(2) 0.16282(10) Uani 0.0547(13) 4 1 d . . . C16a C -0.2670(5) -0.1292(2) 0.16323(13) Uani 0.0612(15) 4 1 d . . . C17a C -0.3293(5) -0.0802(2) 0.14270(13) Uani 0.0629(14) 4 1 d . . . C18a C -0.2388(5) -0.0440(2) 0.12178(12) Uani 0.0572(14) 4 1 d . . . C19a C -0.0957(5) -0.05602(20) 0.12111(10) Uani 0.0511(12) 4 1 d . . . C20a C -0.0003(5) -0.0095(2) 0.10088(12) Uani 0.0578(13) 4 1 d . . . C21a C -0.0320(5) 0.0654(2) 0.10887(11) Uani 0.0540(13) 4 1 d . . . C22a C -0.1206(5) 0.1055(2) 0.08930(11) Uani 0.0525(12) 4 1 d . . . C23a C -0.1673(4) 0.17133(18) 0.09880(10) Uani 0.0476(11) 4 1 d . . . C24a C -0.1274(5) 0.19564(19) 0.12919(11) Uani 0.0536(13) 4 1 d . . . C25a C -0.0410(4) 0.0912(2) 0.23006(10) Uani 0.0501(12) 4 1 d . . . C26a C -0.0421(5) -0.1091(2) 0.23297(11) Uani 0.0571(13) 4 1 d . . . C27a C -0.0400(5) -0.1076(2) 0.14130(10) Uani 0.0511(12) 4 1 d . . . C28a C 0.0127(5) 0.0939(2) 0.13745(11) Uani 0.0517(12) 4 1 d . . . O29a O 0.0984(4) 0.10186(18) 0.23656(8) Uani 0.0667 4 1 d . . . C30a C 0.1181(6) 0.1552(4) 0.26098(17) Uani 0.0667 4 0.5706 d . . . C31a C 0.2690(7) 0.1610(4) 0.26985(13) Uani 0.0667 4 0.5706 d . . . C32a C 0.3547(8) 0.1915(5) 0.24368(17) Uani 0.0667 4 0.5706 d . . . C30a' C 0.1417(9) 0.1301(8) 0.26734(17) Uani 0.0667 4 0.3025 d . . . C31a' C 0.2976(10) 0.1325(8) 0.2697(2) Uani 0.0667 4 0.3025 d . . . C32a' C 0.3639(11) 0.1532(10) 0.2390(3) Uani 0.0667 4 0.3025 d . . . C30a'' C 0.0882(19) 0.1736(6) 0.2479(8) Uani 0.0667 4 0.1269 d . . . C31a'' C 0.223(3) 0.1960(8) 0.2628(6) Uani 0.0667 4 0.1269 d . . . C32a'' C 0.262(3) 0.2681(11) 0.2533(8) Uani 0.0667 4 0.1269 d . . . O33a O 0.0523(3) -0.07239(18) 0.21492(9) Uani 0.0656(11) 4 1 d . . . C34a C 0.1962(6) -0.0965(9) 0.2100(3) Uani 0.124(6) 4 0.4994 d . . . C35a C 0.2883(6) -0.0735(9) 0.2366(3) Uani 0.108(5) 4 0.4994 d . . . C36a C 0.4378(8) -0.0929(17) 0.2311(5) Uani 0.126(7) 4 0.4994 d . . . C34a' C 0.1865(6) -0.0970(9) 0.2275(3) Uani 0.124(6) 4 0.5006 d . . . C35a' C 0.3055(4) -0.0654(9) 0.2097(3) Uani 0.108(5) 4 0.5006 d . . . C36a' C 0.4428(7) -0.0964(13) 0.2190(5) Uani 0.126(7) 4 0.5006 d . . . O37a O 0.1021(3) -0.12335(16) 0.13991(8) Uani 0.0622(10) 4 1 d . . . C38a C 0.1258(5) -0.1748(3) 0.11483(12) Uani 0.083(2) 4 1 d . . . C39a C 0.2733(6) -0.2004(4) 0.11569(13) Uani 0.096(3) 4 1 d . . . C40a C 0.3021(8) -0.2531(3) 0.08959(13) Uani 0.093(3) 4 1 d . . . O41a O 0.1012(4) 0.05475(16) 0.15680(8) Uani 0.0647(11) 4 1 d . . . C42a C 0.2408(5) 0.0850(4) 0.16085(14) Uani 0.083(3) 4 0.7077 d . . . C43a C 0.3341(5) 0.0649(4) 0.13393(15) Uani 0.085(3) 4 0.7077 d . . . C44a C 0.4726(8) 0.1008(8) 0.1356(3) Uani 0.097(4) 4 0.7077 d . . . C42a' C 0.2427(8) 0.0516(8) 0.1434(4) Uani 0.083(3) 4 0.2923 d . . . C43a' C 0.3270(10) 0.1129(8) 0.1537(4) Uani 0.085(3) 4 0.2923 d . . . C44a' C 0.4752(15) 0.1084(19) 0.1426(9) Uani 0.097(4) 4 0.2923 d . . . C45a C -0.2610(5) 0.2115(2) 0.07824(11) Uani 0.0534(13) 4 1 d . . . N46a N -0.3548(5) 0.17589(19) 0.06025(11) Uani 0.0617(12) 4 1 d . . . C47a C -0.4422(6) 0.2117(3) 0.04135(13) Uani 0.0720(18) 4 1 d . . . C48a C -0.4416(8) 0.2827(3) 0.03846(12) Uani 0.079(2) 4 1 d . . . C49a C -0.3481(7) 0.3205(3) 0.05674(13) Uani 0.077(2) 4 1 d . . . C50a C -0.2557(5) 0.2841(2) 0.07697(13) Uani 0.0624(15) 4 1 d . . . C1b C 0.5226(5) 0.4187(2) 0.44885(11) Uani 0.0545(13) 4 1 d . . . C2b C 0.4963(6) 0.4418(2) 0.41432(12) Uani 0.0599(14) 4 1 d . . . C3b C 0.5735(5) 0.3925(2) 0.39224(10) Uani 0.0540(13) 4 1 d . . . C4b C 0.7167(6) 0.3823(3) 0.39601(12) Uani 0.0666(16) 4 1 d . . . C5b C 0.7908(6) 0.3335(3) 0.37806(13) Uani 0.0723(18) 4 1 d . . . C6b C 0.7170(6) 0.2925(3) 0.35656(12) Uani 0.0680(17) 4 1 d . . . C7b C 0.5729(5) 0.3010(2) 0.35165(10) Uani 0.0539(13) 4 1 d . . . C8b C 0.4940(6) 0.2538(2) 0.32899(11) Uani 0.0596(14) 4 1 d . . . C9b C 0.5266(5) 0.1791(2) 0.33678(11) Uani 0.0596(14) 4 1 d . . . C10b C 0.6088(7) 0.1386(3) 0.31712(13) Uani 0.0718(18) 4 1 d . . . C11b C 0.6578(8) 0.0728(4) 0.32684(14) Uani 0.084(2) 4 1 d . . . C12b C 0.6247(7) 0.0480(3) 0.35679(14) Uani 0.0754(19) 4 1 d . . . C13b C 0.5399(6) 0.0865(2) 0.37730(12) Uani 0.0657(16) 4 1 d . . . C14b C 0.5142(8) 0.0646(2) 0.41146(12) Uani 0.077(2) 4 1 d . . . C15b C 0.5871(6) 0.1147(2) 0.43420(12) Uani 0.0635(16) 4 1 d . . . C16b C 0.7287(6) 0.1270(3) 0.43177(14) Uani 0.0709(18) 4 1 d . . . C17b C 0.7988(6) 0.1744(3) 0.45106(15) Uani 0.0752(19) 4 1 d . . . C18b C 0.7188(6) 0.2145(2) 0.47266(13) Uani 0.0641(15) 4 1 d . . . C19b C 0.5750(5) 0.20470(19) 0.47533(10) Uani 0.0552(13) 4 1 d . . . C20b C 0.4909(6) 0.2518(2) 0.49729(11) Uani 0.0599(15) 4 1 d . . . C21b C 0.5217(5) 0.3273(2) 0.48917(10) Uani 0.0537(13) 4 1 d . . . C22b C 0.6125(5) 0.3677(2) 0.50799(11) Uani 0.0548(13) 4 1 d . . . C23b C 0.6577(5) 0.4331(2) 0.49828(11) Uani 0.0537(13) 4 1 d . . . C24b C 0.6137(5) 0.4578(2) 0.46832(11) Uani 0.0569(13) 4 1 d . . . C25b C 0.5012(5) 0.3534(2) 0.36901(10) Uani 0.0506(12) 4 1 d . . . C26b C 0.4846(6) 0.1490(2) 0.36642(12) Uani 0.0599(14) 4 1 d . . . C27b C 0.5093(5) 0.15286(20) 0.45720(11) Uani 0.0561(13) 4 1 d . . . C28b C 0.4722(5) 0.3557(2) 0.46035(11) Uani 0.0516(12) 4 1 d . . . O29b O 0.3608(4) 0.36459(17) 0.36423(8) Uani 0.0604(10) 4 1 d . . . C30b C 0.3340(7) 0.4170(3) 0.34025(13) Uani 0.077(2) 4 1 d . . . C31b C 0.1796(9) 0.4257(5) 0.33647(18) Uani 0.104(3) 4 1 d . . . C32b C 0.1046(11) 0.3668(7) 0.3236(3) Uani 0.140(5) 4 1 d . . . O33b O 0.3971(4) 0.18774(17) 0.38626(8) Uani 0.0684(12) 4 1 d . . . C34b C 0.2455(6) 0.1789(19) 0.3826(6) Uani 0.082(3) 4 0.137 d . . . C35b C 0.214(2) 0.1358(19) 0.3540(7) Uani 0.099(4) 4 0.137 d . . . C36b C 0.058(3) 0.134(3) 0.3467(12) Uani 0.114(5) 4 0.137 d . . . C34b' C 0.2561(10) 0.1589(13) 0.3902(4) Uani 0.082(3) 4 0.229 d . . . C35b' C 0.1683(14) 0.1737(16) 0.3617(5) Uani 0.099(4) 4 0.229 d . . . C36b' C 0.0176(17) 0.150(3) 0.3662(9) Uani 0.114(5) 4 0.229 d . . . C34b'' C 0.2515(5) 0.1955(3) 0.3759(2) Uani 0.082(3) 4 0.634 d . . . C35b'' C 0.1730(7) 0.1291(4) 0.3803(3) Uani 0.099(4) 4 0.634 d . . . C36b'' C 0.0244(8) 0.1337(7) 0.3675(4) Uani 0.114(5) 4 0.634 d . . . O37b O 0.3715(4) 0.14026(16) 0.46055(8) Uani 0.0671(10) 4 1 d . . . C38b C 0.3584(5) 0.0870(3) 0.48523(14) Uani 0.0671(10) 4 0.6648 d . . . C39b C 0.2130(5) 0.0586(3) 0.48603(16) Uani 0.063(2) 4 0.6648 d . . . C40b C 0.1973(11) 0.0011(5) 0.5105(2) Uani 0.084(3) 4 0.6648 d . . . C38b' C 0.2880(15) 0.1113(4) 0.4865(2) Uani 0.0671(10) 4 0.3352 d . . . C39b' C 0.2913(15) 0.0338(4) 0.4857(3) Uani 0.063(2) 4 0.3352 d . . . C40b' C 0.223(3) 0.0021(8) 0.5149(5) Uani 0.084(3) 4 0.3352 d . . . O41b O 0.3827(3) 0.31785(16) 0.44137(9) Uani 0.0641(11) 4 1 d . . . C42b C 0.2413(5) 0.3130(3) 0.45469(19) Uani 0.073(3) 4 0.6277 d . . . C43b C 0.1517(6) 0.3710(4) 0.4428(2) Uani 0.083(3) 4 0.6277 d . . . C44b C 0.0040(10) 0.3675(11) 0.4561(5) Uani 0.101(4) 4 0.6277 d . . . C42b' C 0.2431(6) 0.3474(6) 0.4363(2) Uani 0.073(3) 4 0.3723 d . . . C43b' C 0.1478(8) 0.3290(8) 0.4631(3) Uani 0.083(3) 4 0.3723 d . . . C44b' C 0.0073(19) 0.366(2) 0.4605(8) Uani 0.101(4) 4 0.3723 d . . . C45b C 0.7527(5) 0.4748(2) 0.51883(11) Uani 0.0523(12) 4 1 d . . . C50b C 0.7461(5) 0.5464(2) 0.51966(12) Uani 0.0593(14) 4 1 d . . . C49b C 0.8363(7) 0.5832(3) 0.53939(13) Uani 0.0754(19) 4 1 d . . . C48b C 0.9333(7) 0.5458(3) 0.55761(13) Uani 0.0741(18) 4 1 d . . . C47b C 0.9337(6) 0.4752(3) 0.55527(13) Uani 0.0697(17) 4 1 d . . . N46b N 0.8448(5) 0.4394(2) 0.53652(11) Uani 0.0662(13) 4 1 d . . . H1 H -0.049351 0.225651 0.18682 Uiso 0.0733 4 1 d . . . H2 H 0.07845 0.174113 0.189265 Uiso 0.0733 4 1 d . . . H3 H -0.288768 0.146205 0.182362 Uiso 0.0766 4 1 d . . . H4 H -0.430003 0.070225 0.214336 Uiso 0.0795 4 1 d . . . H5 H -0.314709 0.003044 0.25373 Uiso 0.0766 4 1 d . . . H6 H 0.051847 -0.002685 0.26916 Uiso 0.0671 4 1 d . . . H7 H -0.080339 0.002512 0.292077 Uiso 0.0671 4 1 d . . . H8 H -0.218136 -0.101354 0.300102 Uiso 0.0799 4 1 d . . . H9 H -0.305582 -0.20805 0.281524 Uiso 0.087 4 1 d . . . H10 H -0.236144 -0.250567 0.231691 Uiso 0.0793 4 1 d . . . H11 H -0.10094 -0.24013 0.183061 Uiso 0.0775 4 1 d . . . H12 H 0.037236 -0.195252 0.184627 Uiso 0.0775 4 1 d . . . H13 H -0.325759 -0.153929 0.178117 Uiso 0.0735 4 1 d . . . H14 H -0.429132 -0.071757 0.142884 Uiso 0.0755 4 1 d . . . H15 H -0.278124 -0.009795 0.107526 Uiso 0.0686 4 1 d . . . H16 H 0.096558 -0.019466 0.105777 Uiso 0.0693 4 1 d . . . H17 H -0.019062 -0.01764 0.078625 Uiso 0.0693 4 1 d . . . H18 H -0.149776 0.087173 0.06897 Uiso 0.063 4 1 d . . . H19 H -0.161598 0.240246 0.13636 Uiso 0.0643 4 1 d . . . H20 H -0.509761 0.185763 0.029002 Uiso 0.0864 4 1 d . . . H21 H -0.505004 0.305838 0.024005 Uiso 0.0947 4 1 d . . . H22 H -0.34619 0.370619 0.05568 Uiso 0.0923 4 1 d . . . H23 H -0.188972 0.309187 0.089875 Uiso 0.0748 4 1 d . . . H24 H 0.397013 0.439964 0.409846 Uiso 0.0719 4 1 d . . . H25 H 0.53134 0.488472 0.41136 Uiso 0.0719 4 1 d . . . H26 H 0.766632 0.409827 0.411537 Uiso 0.0799 4 1 d . . . H27 H 0.89091 0.328399 0.380509 Uiso 0.0867 4 1 d . . . H28 H 0.766562 0.257213 0.344705 Uiso 0.0816 4 1 d . . . H29 H 0.394424 0.261765 0.331177 Uiso 0.0715 4 1 d . . . H30 H 0.522453 0.263675 0.307417 Uiso 0.0715 4 1 d . . . H31 H 0.633246 0.155768 0.296267 Uiso 0.0862 4 1 d . . . H32 H 0.714242 0.045057 0.312608 Uiso 0.1007 4 1 d . . . H33 H 0.660852 0.003497 0.363583 Uiso 0.0905 4 1 d . . . H34 H 0.414648 0.064598 0.415685 Uiso 0.0925 4 1 d . . . H35 H 0.549981 0.018207 0.414724 Uiso 0.0925 4 1 d . . . H36 H 0.781717 0.101733 0.415997 Uiso 0.0851 4 1 d . . . H37 H 0.899335 0.179739 0.449755 Uiso 0.0902 4 1 d . . . H38 H 0.764657 0.249008 0.485681 Uiso 0.0769 4 1 d . . . H39 H 0.517123 0.242908 0.51909 Uiso 0.0719 4 1 d . . . H40 H 0.392015 0.242813 0.494499 Uiso 0.0719 4 1 d . . . H41 H 0.644228 0.3495 0.528154 Uiso 0.0657 4 1 d . . . H42 H 0.646675 0.502444 0.460976 Uiso 0.0683 4 1 d . . . H43 H 0.832233 0.633307 0.540504 Uiso 0.0905 4 1 d . . . H44 H 0.998203 0.569552 0.571501 Uiso 0.089 4 1 d . . . H45 H 1.001175 0.44944 0.567687 Uiso 0.0836 4 1 d . . . H47 H 0.063743 0.143291 0.279568 Uiso 0.0801 4 0.5706 d . . . H48 H 0.085329 0.199442 0.253049 Uiso 0.0801 4 0.5706 d . . . H49 H 0.304943 0.115487 0.275187 Uiso 0.0801 4 0.5706 d . . . H50 H 0.278038 0.18941 0.288661 Uiso 0.0801 4 0.5706 d . . . H51 H 0.297238 0.196782 0.224927 Uiso 0.0801 4 0.5706 d . . . H52 H 0.389869 0.236385 0.250167 Uiso 0.0801 4 0.5706 d . . . H53 H 0.432511 0.161002 0.238987 Uiso 0.0801 4 0.5706 d . . . H54 H 0.104622 0.101329 0.284179 Uiso 0.0801 4 0.3025 d . . . H55 H 0.104186 0.176458 0.269805 Uiso 0.0801 4 0.3025 d . . . H56 H 0.332356 0.087417 0.276058 Uiso 0.0801 4 0.3025 d . . . H57 H 0.324532 0.164941 0.28614 Uiso 0.0801 4 0.3025 d . . . H58 H 0.451102 0.177075 0.243265 Uiso 0.0801 4 0.3025 d . . . H59 H 0.382156 0.112243 0.226435 Uiso 0.0801 4 0.3025 d . . . H60 H 0.301519 0.183813 0.227576 Uiso 0.0801 4 0.3025 d . . . H61 H 0.01345 0.177121 0.263306 Uiso 0.0801 4 0.1269 d . . . H62 H 0.066412 0.203959 0.23027 Uiso 0.0801 4 0.1269 d . . . H63 H 0.29648 0.164259 0.256715 Uiso 0.0801 4 0.1269 d . . . H64 H 0.214471 0.193479 0.285637 Uiso 0.0801 4 0.1269 d . . . H65 H 0.180221 0.292373 0.245658 Uiso 0.0801 4 0.1269 d . . . H66 H 0.30012 0.292434 0.271481 Uiso 0.0801 4 0.1269 d . . . H67 H 0.331927 0.266288 0.236681 Uiso 0.0801 4 0.1269 d . . . H68 H 0.231455 -0.078104 0.190161 Uiso 0.1484 4 0.4994 d . . . H69 H 0.197122 -0.146667 0.208685 Uiso 0.1484 4 0.4994 d . . . H70 H 0.491675 -0.051524 0.226589 Uiso 0.1517 4 0.4994 d . . . H71 H 0.474648 -0.115147 0.249938 Uiso 0.1517 4 0.4994 d . . . H72 H 0.443769 -0.124495 0.213351 Uiso 0.1517 4 0.4994 d . . . H73 H 0.190979 -0.147056 0.225748 Uiso 0.1484 4 0.5006 d . . . H74 H 0.193681 -0.084757 0.249721 Uiso 0.1484 4 0.5006 d . . . H75 H 0.307494 -0.015889 0.213459 Uiso 0.1301 4 0.5006 d . . . H76 H 0.29102 -0.071803 0.187127 Uiso 0.1301 4 0.5006 d . . . H77 H 0.517913 -0.071181 0.20875 Uiso 0.1517 4 0.5006 d . . . H78 H 0.453825 -0.093504 0.241774 Uiso 0.1517 4 0.5006 d . . . H79 H 0.445747 -0.144533 0.212475 Uiso 0.1517 4 0.5006 d . . . H80 H 0.256091 -0.093981 0.256226 Uiso 0.1301 4 0.4994 d . . . H81 H 0.281039 -0.023648 0.239051 Uiso 0.1301 4 0.4994 d . . . H82 H 0.107064 -0.153936 0.094369 Uiso 0.1 4 1 d . . . H83 H 0.062324 -0.213425 0.117686 Uiso 0.1 4 1 d . . . H84 H 0.291921 -0.221332 0.136139 Uiso 0.1147 4 1 d . . . H85 H 0.336752 -0.161601 0.113516 Uiso 0.1147 4 1 d . . . H86 H 0.392267 -0.274518 0.093169 Uiso 0.1121 4 1 d . . . H87 H 0.229944 -0.288324 0.089772 Uiso 0.1121 4 1 d . . . H88 H 0.302321 -0.229834 0.069236 Uiso 0.1121 4 1 d . . . H89 H 0.280968 0.06888 0.180601 Uiso 0.0999 4 0.7077 d . . . H90 H 0.233273 0.135065 0.161792 Uiso 0.0999 4 0.7077 d . . . H91 H 0.288859 0.076131 0.114041 Uiso 0.1016 4 0.7077 d . . . H92 H 0.348316 0.015212 0.134126 Uiso 0.1016 4 0.7077 d . . . H93 H 0.533468 0.08282 0.119165 Uiso 0.1163 4 0.7077 d . . . H94 H 0.459536 0.150147 0.132496 Uiso 0.1163 4 0.7077 d . . . H95 H 0.514574 0.092644 0.156144 Uiso 0.1163 4 0.7077 d . . . H96 H 0.236895 0.050898 0.120434 Uiso 0.0999 4 0.2923 d . . . H97 H 0.288309 0.009399 0.150272 Uiso 0.0999 4 0.2923 d . . . H98 H 0.325166 0.116209 0.176603 Uiso 0.1016 4 0.2923 d . . . H99 H 0.284776 0.154944 0.145567 Uiso 0.1016 4 0.2923 d . . . H100 H 0.531143 0.142595 0.153629 Uiso 0.1163 4 0.2923 d . . . H101 H 0.511506 0.062461 0.146976 Uiso 0.1163 4 0.2923 d . . . H102 H 0.479013 0.117116 0.120005 Uiso 0.1163 4 0.2923 d . . . H103 H 0.374334 0.402331 0.320274 Uiso 0.0929 4 1 d . . . H104 H 0.375086 0.460571 0.346804 Uiso 0.0929 4 1 d . . . H105 H 0.138769 0.438659 0.35663 Uiso 0.1252 4 1 d . . . H106 H 0.160821 0.466341 0.323669 Uiso 0.1252 4 1 d . . . H107 H 0.01077 0.380832 0.317814 Uiso 0.1678 4 1 d . . . H108 H 0.152953 0.34987 0.304917 Uiso 0.1678 4 1 d . . . H109 H 0.100148 0.330313 0.339306 Uiso 0.1678 4 1 d . . . H110 H 0.201683 0.223897 0.380382 Uiso 0.0981 4 0.137 d . . . H111 H 0.207794 0.156531 0.40126 Uiso 0.0981 4 0.137 d . . . H112 H 0.247151 0.088947 0.357333 Uiso 0.1185 4 0.137 d . . . H113 H 0.263792 0.154046 0.335865 Uiso 0.1185 4 0.137 d . . . H114 H 0.041247 0.154169 0.326004 Uiso 0.1372 4 0.137 d . . . H115 H 0.025213 0.086561 0.346922 Uiso 0.1372 4 0.137 d . . . H116 H 0.007767 0.160561 0.362606 Uiso 0.1372 4 0.137 d . . . H117 H 0.212696 0.179218 0.4088 Uiso 0.0981 4 0.229 d . . . H118 H 0.262309 0.109277 0.393395 Uiso 0.0981 4 0.229 d . . . H119 H 0.207885 0.150495 0.343418 Uiso 0.1185 4 0.229 d . . . H120 H 0.170176 0.222958 0.357214 Uiso 0.1185 4 0.229 d . . . H121 H -0.034459 0.158252 0.346887 Uiso 0.1372 4 0.229 d . . . H122 H 0.015889 0.101301 0.371338 Uiso 0.1372 4 0.229 d . . . H123 H -0.024479 0.17635 0.383388 Uiso 0.1372 4 0.229 d . . . H124 H 0.249496 0.208521 0.353694 Uiso 0.0981 4 0.634 d . . . H125 H 0.206879 0.231899 0.388023 Uiso 0.0981 4 0.634 d . . . H126 H 0.170358 0.117452 0.40263 Uiso 0.1185 4 0.634 d . . . H127 H 0.222193 0.091837 0.369684 Uiso 0.1185 4 0.634 d . . . H128 H -0.039895 0.141219 0.384933 Uiso 0.1372 4 0.634 d . . . H129 H 0.017847 0.172041 0.352746 Uiso 0.1372 4 0.634 d . . . H130 H 0.000785 0.090933 0.356783 Uiso 0.1372 4 0.634 d . . . H131 H 0.380992 0.106963 0.505664 Uiso 0.0806 4 0.6648 d . . . H132 H 0.423776 0.049734 0.481015 Uiso 0.0806 4 0.6648 d . . . H133 H 0.188467 0.040936 0.465262 Uiso 0.0758 4 0.6648 d . . . H134 H 0.147814 0.095597 0.490783 Uiso 0.0758 4 0.6648 d . . . H135 H 0.101424 -0.015131 0.510671 Uiso 0.1008 4 0.6648 d . . . H136 H 0.258886 -0.037031 0.505098 Uiso 0.1008 4 0.6648 d . . . H137 H 0.221581 0.018724 0.531266 Uiso 0.1008 4 0.6648 d . . . H138 H 0.192244 0.127133 0.484662 Uiso 0.0806 4 0.3352 d . . . H139 H 0.324834 0.127411 0.506623 Uiso 0.0806 4 0.3352 d . . . H140 H 0.387302 0.018131 0.484262 Uiso 0.0758 4 0.3352 d . . . H141 H 0.24389 0.017507 0.466849 Uiso 0.0758 4 0.3352 d . . . H142 H 0.257531 0.025057 0.533759 Uiso 0.1008 4 0.3352 d . . . H143 H 0.122496 0.007864 0.513591 Uiso 0.1008 4 0.3352 d . . . H144 H 0.24524 -0.046863 0.515946 Uiso 0.1008 4 0.3352 d . . . H145 H 0.246322 0.315076 0.477606 Uiso 0.0872 4 0.6277 d . . . H146 H 0.199837 0.269078 0.448746 Uiso 0.0872 4 0.6277 d . . . H147 H 0.147978 0.369468 0.419848 Uiso 0.0992 4 0.6277 d . . . H148 H 0.193858 0.415002 0.448469 Uiso 0.0992 4 0.6277 d . . . H149 H -0.049607 0.406702 0.448466 Uiso 0.121 4 0.6277 d . . . H150 H -0.040144 0.324834 0.449338 Uiso 0.121 4 0.6277 d . . . H151 H 0.007828 0.368804 0.479063 Uiso 0.121 4 0.6277 d . . . H152 H 0.204792 0.329651 0.416604 Uiso 0.0872 4 0.3723 d . . . H153 H 0.250126 0.397335 0.434581 Uiso 0.0872 4 0.3723 d . . . H154 H 0.191806 0.341199 0.482983 Uiso 0.0992 4 0.3723 d . . . H155 H 0.133218 0.279282 0.463411 Uiso 0.0992 4 0.3723 d . . . H156 H 0.019633 0.40978 0.449885 Uiso 0.121 4 0.3723 d . . . H157 H -0.056841 0.337126 0.448381 Uiso 0.121 4 0.3723 d . . . H158 H -0.030411 0.373304 0.481495 Uiso 0.121 4 0.3723 d . . . H46 H 0.679034 0.570845 0.506588 Uiso 0.0712 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1a C 0.057(3) 0.0471(18) 0.057(2) -0.0044(15) -0.0049(18) -0.0038(15) C2a C 0.071(3) 0.056(2) 0.056(2) -0.0097(18) -0.008(2) -0.0017(17) C3a C 0.065(3) 0.0541(19) 0.050(2) 0.0030(16) -0.0052(18) -0.0090(15) C4a C 0.064(3) 0.064(2) 0.063(3) 0.0090(18) -0.013(2) -0.0032(19) C5a C 0.059(3) 0.068(2) 0.072(3) 0.0087(19) -0.005(2) 0.004(2) C6a C 0.060(3) 0.077(3) 0.055(2) 0.011(2) 0.0001(19) -0.0022(19) C7a C 0.050(2) 0.0542(18) 0.0486(19) 0.0104(15) -0.0013(16) -0.0061(15) C8a C 0.055(3) 0.063(2) 0.050(2) 0.0073(16) -0.0087(17) -0.0043(16) C9a C 0.050(2) 0.060(2) 0.053(2) 0.0063(16) -0.0062(17) 0.0007(16) C10a C 0.072(3) 0.074(3) 0.054(2) -0.001(2) 0.000(2) 0.0056(19) C11a C 0.082(4) 0.077(3) 0.059(3) 0.001(2) 0.006(2) 0.012(2) C12a C 0.082(3) 0.056(2) 0.060(2) 0.003(2) -0.004(2) 0.0046(17) C13a C 0.060(3) 0.060(2) 0.064(2) 0.0126(18) -0.003(2) 0.0012(18) C14a C 0.076(3) 0.055(2) 0.063(2) 0.0100(19) 0.004(2) -0.0017(18) C15a C 0.068(3) 0.0476(18) 0.0480(19) 0.0012(15) -0.0025(17) -0.0080(14) C16a C 0.058(3) 0.059(2) 0.066(3) -0.0020(17) 0.0011(19) -0.0066(18) C17a C 0.052(3) 0.064(2) 0.073(3) 0.0110(17) 0.000(2) -0.005(2) C18a C 0.056(3) 0.0475(17) 0.068(2) 0.0056(15) -0.0058(18) -0.0053(16) C19a C 0.055(2) 0.0498(18) 0.0486(18) 0.0018(15) -0.0014(16) -0.0088(14) C20a C 0.061(3) 0.053(2) 0.059(2) 0.0122(17) 0.0027(18) -0.0094(17) C21a C 0.052(2) 0.0503(19) 0.060(2) 0.0020(14) 0.0021(17) -0.0038(15) C22a C 0.059(3) 0.0458(18) 0.052(2) -0.0047(15) 0.0007(17) -0.0047(14) C23a C 0.044(2) 0.0431(16) 0.0557(19) 0.0018(13) 0.0014(15) -0.0038(14) C24a C 0.063(3) 0.0412(16) 0.057(2) -0.0012(14) -0.0014(17) -0.0043(14) C25a C 0.048(2) 0.0553(18) 0.0464(18) 0.0056(14) -0.0046(15) -0.0106(15) C26a C 0.058(3) 0.060(2) 0.054(2) 0.0055(16) -0.0005(18) -0.0020(17) C27a C 0.052(2) 0.0497(17) 0.0515(19) 0.0022(14) -0.0015(16) -0.0119(15) C28a C 0.045(2) 0.0521(19) 0.058(2) -0.0085(14) -0.0020(17) 0.0015(16) O29a O 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C30a C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C31a C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C32a C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C30a' C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C31a' C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C32a' C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C30a'' C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C31a'' C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 C32a'' C 0.070449 0.079159 0.05056 -0.013163 -0.010185 -0.004995 O33a O 0.055(2) 0.0670(17) 0.075(2) -0.0055(13) 0.0091(15) -0.0103(15) C34a C 0.119(10) 0.164(11) 0.088(9) -0.044(8) 0.039(10) -0.027(10) C35a C 0.108(9) 0.127(9) 0.090(6) 0.012(7) 0.017(6) -0.005(6) C36a C 0.081(7) 0.169(11) 0.130(17) 0.010(6) 0.022(8) -0.056(12) C34a' C 0.119(10) 0.164(11) 0.088(9) -0.044(8) 0.039(10) -0.027(10) C35a' C 0.108(9) 0.127(9) 0.090(6) 0.012(7) 0.017(6) -0.005(6) C36a' C 0.081(7) 0.169(11) 0.130(17) 0.010(6) 0.022(8) -0.056(12) O37a O 0.062(2) 0.0635(16) 0.0608(16) 0.0108(13) 0.0016(14) -0.0043(13) C38a C 0.103(5) 0.085(3) 0.062(3) 0.029(3) 0.005(3) -0.012(2) C39a C 0.093(5) 0.119(5) 0.074(3) 0.057(4) -0.012(3) -0.007(3) C40a C 0.110(5) 0.088(4) 0.082(4) 0.040(4) 0.014(4) 0.005(3) O41a O 0.075(2) 0.0572(16) 0.0621(17) -0.0013(13) -0.0126(15) 0.0050(13) C42a C 0.088(6) 0.099(6) 0.062(4) 0.005(4) -0.017(4) -0.006(3) C43a C 0.104(7) 0.079(4) 0.071(4) 0.016(4) -0.023(4) -0.007(3) C44a C 0.059(4) 0.148(8) 0.084(8) 0.006(4) -0.012(4) -0.017(5) C42a' C 0.088(6) 0.099(6) 0.062(4) 0.005(4) -0.017(4) -0.006(3) C43a' C 0.104(7) 0.079(4) 0.071(4) 0.016(4) -0.023(4) -0.007(3) C44a' C 0.059(4) 0.148(8) 0.084(8) 0.006(4) -0.012(4) -0.017(5) C45a C 0.060(3) 0.0481(18) 0.053(2) 0.0004(15) 0.0063(17) -0.0028(15) N46a N 0.063(2) 0.0519(17) 0.070(2) -0.0006(15) -0.0067(18) 0.0016(15) C47a C 0.066(3) 0.085(3) 0.065(3) 0.001(2) -0.009(2) 0.001(2) C48a C 0.103(5) 0.079(3) 0.055(2) 0.027(3) -0.003(3) 0.007(2) C49a C 0.106(5) 0.058(2) 0.067(3) 0.012(2) 0.007(3) 0.008(2) C50a C 0.071(3) 0.056(2) 0.060(2) -0.0039(18) -0.0002(19) -0.0008(18) C1b C 0.062(3) 0.0502(19) 0.051(2) 0.0004(15) -0.0054(18) -0.0013(15) C2b C 0.067(3) 0.051(2) 0.061(2) 0.0026(16) -0.009(2) 0.0062(17) C3b C 0.058(3) 0.057(2) 0.0473(19) -0.0107(16) -0.0072(17) 0.0061(16) C4b C 0.068(3) 0.076(3) 0.056(2) -0.019(2) -0.008(2) 0.003(2) C5b C 0.043(3) 0.106(4) 0.068(3) -0.006(2) -0.001(2) 0.006(3) C6b C 0.061(3) 0.091(3) 0.052(2) -0.012(2) 0.000(2) 0.001(2) C7b C 0.051(3) 0.065(2) 0.0456(19) -0.0081(17) -0.0027(17) 0.0060(15) C8b C 0.062(3) 0.071(3) 0.0453(19) -0.0043(19) -0.0027(18) 0.0003(17) C9b C 0.065(3) 0.060(2) 0.053(2) -0.0084(18) 0.0045(19) 0.0007(17) C10b C 0.080(4) 0.080(3) 0.056(3) 0.004(2) 0.013(2) 0.000(2) C11b C 0.088(4) 0.098(4) 0.066(3) 0.022(3) 0.010(3) -0.009(3) C12b C 0.090(4) 0.064(3) 0.072(3) 0.014(2) 0.002(3) -0.009(2) C13b C 0.082(4) 0.060(2) 0.055(2) 0.001(2) 0.005(2) -0.0012(18) C14b C 0.124(5) 0.048(2) 0.060(3) -0.010(2) 0.006(3) -0.0005(18) C15b C 0.090(4) 0.0431(18) 0.058(2) 0.0060(18) 0.001(2) 0.0056(16) C16b C 0.079(4) 0.063(2) 0.072(3) 0.023(2) 0.009(2) 0.008(2) C17b C 0.056(3) 0.071(3) 0.098(4) 0.018(2) 0.003(3) 0.009(3) C18b C 0.061(3) 0.059(2) 0.073(3) -0.0025(18) -0.010(2) 0.0085(19) C19b C 0.072(3) 0.0396(16) 0.054(2) -0.0057(15) -0.0032(19) 0.0077(15) C20b C 0.075(3) 0.052(2) 0.053(2) -0.0097(17) 0.0092(19) 0.0022(16) C21b C 0.057(3) 0.0513(19) 0.053(2) -0.0027(15) 0.0027(17) 0.0015(16) C22b C 0.057(3) 0.057(2) 0.050(2) -0.0012(16) -0.0005(17) 0.0041(16) C23b C 0.060(3) 0.0472(18) 0.054(2) -0.0007(15) -0.0049(18) 0.0003(14) C24b C 0.070(3) 0.0466(18) 0.054(2) -0.0031(16) -0.0054(19) 0.0024(15) C25b C 0.051(2) 0.0558(19) 0.0447(19) -0.0072(15) -0.0051(15) 0.0078(14) C26b C 0.069(3) 0.057(2) 0.054(2) -0.0053(18) 0.0069(19) -0.0050(17) C27b C 0.070(3) 0.0428(16) 0.055(2) -0.0115(16) 0.0011(19) 0.0094(15) C28b C 0.049(2) 0.0477(17) 0.058(2) 0.0018(14) -0.0015(17) -0.0002(15) O29b O 0.057(2) 0.0689(17) 0.0552(16) -0.0004(13) -0.0073(13) 0.0069(13) C30b C 0.089(4) 0.085(3) 0.059(3) 0.003(3) -0.018(3) 0.012(2) C31b C 0.086(5) 0.142(6) 0.085(4) 0.038(5) -0.015(4) 0.013(4) C32b C 0.081(6) 0.214(12) 0.125(7) -0.016(6) -0.017(5) 0.064(8) O33b O 0.086(3) 0.0587(16) 0.0602(18) -0.0005(15) 0.0160(16) -0.0038(13) C34b C 0.080(6) 0.084(6) 0.081(6) 0.005(4) 0.024(4) 0.017(4) C35b C 0.080(7) 0.091(6) 0.125(9) -0.001(5) -0.001(6) 0.026(6) C36b C 0.070(6) 0.099(9) 0.173(11) -0.017(5) 0.028(6) 0.021(8) C34b' C 0.080(6) 0.084(6) 0.081(6) 0.005(4) 0.024(4) 0.017(4) C35b' C 0.080(7) 0.091(6) 0.125(9) -0.001(5) -0.001(6) 0.026(6) C36b' C 0.070(6) 0.099(9) 0.173(11) -0.017(5) 0.028(6) 0.021(8) C34b'' C 0.080(6) 0.084(6) 0.081(6) 0.005(4) 0.024(4) 0.017(4) C35b'' C 0.080(7) 0.091(6) 0.125(9) -0.001(5) -0.001(6) 0.026(6) C36b'' C 0.070(6) 0.099(9) 0.173(11) -0.017(5) 0.028(6) 0.021(8) O37b O 0.080(2) 0.0620(14) 0.0594(15) -0.0254(13) 0.0084(14) 0.0009(13) C38b C 0.080(2) 0.0620(14) 0.0594(15) -0.0254(13) 0.0084(14) 0.0009(13) C39b C 0.047(4) 0.066(3) 0.077(4) 0.000(2) 0.004(3) 0.006(3) C40b C 0.110(7) 0.088(4) 0.055(4) -0.046(4) 0.000(4) 0.002(3) C38b' C 0.080(2) 0.0620(14) 0.0594(15) -0.0254(13) 0.0084(14) 0.0009(13) C39b' C 0.047(4) 0.066(3) 0.077(4) 0.000(2) 0.004(3) 0.006(3) C40b' C 0.110(7) 0.088(4) 0.055(4) -0.046(4) 0.000(4) 0.002(3) O41b O 0.067(2) 0.0604(16) 0.0645(18) -0.0086(13) -0.0047(15) -0.0043(13) C42b C 0.074(6) 0.064(4) 0.079(5) -0.008(3) -0.013(4) 0.005(3) C43b C 0.078(6) 0.107(6) 0.062(4) 0.003(4) -0.004(4) 0.007(4) C44b C 0.076(5) 0.133(7) 0.093(7) 0.003(4) -0.014(4) 0.018(5) C42b' C 0.074(6) 0.064(4) 0.079(5) -0.008(3) -0.013(4) 0.005(3) C43b' C 0.078(6) 0.107(6) 0.062(4) 0.003(4) -0.004(4) 0.007(4) C44b' C 0.076(5) 0.133(7) 0.093(7) 0.003(4) -0.014(4) 0.018(5) C45b C 0.052(3) 0.0506(18) 0.054(2) -0.0009(14) 0.0027(16) 0.0023(16) C50b C 0.068(3) 0.0513(19) 0.059(2) -0.0039(17) -0.0012(18) 0.0020(17) C49b C 0.108(5) 0.056(2) 0.063(3) -0.018(2) 0.002(3) -0.0056(19) C48b C 0.081(4) 0.080(3) 0.061(3) -0.024(3) -0.007(2) -0.008(2) C47b C 0.067(3) 0.078(3) 0.063(3) -0.005(2) -0.013(2) 0.003(2) N46b N 0.066(3) 0.0586(19) 0.074(2) 0.0053(16) -0.0080(19) 0.0035(17) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1a C2a . . 1.521(6) ? C1a C24a . . 1.378(6) ? C1a C28a . . 1.399(6) ? C2a C3a . . 1.522(7) ? C2a H1 . . 0.96 ? C2a H2 . . 0.96 ? C3a C4a . . 1.358(7) ? C3a C25a . . 1.416(6) ? C4a C5a . . 1.418(7) ? C4a H3 . . 0.96 ? C5a C6a . . 1.390(7) ? C5a H4 . . 0.96 ? C6a C7a . . 1.373(7) ? C6a H5 . . 0.96 ? C7a C8a . . 1.527(6) ? C7a C25a . . 1.390(6) ? C8a C9a . . 1.498(6) ? C8a H6 . . 0.96 ? C8a H7 . . 0.96 ? C9a C10a . . 1.396(7) ? C9a C26a . . 1.402(6) ? C10a C11a . . 1.382(8) ? C10a H8 . . 0.96 ? C11a C12a . . 1.377(7) ? C11a H9 . . 0.96 ? C12a C13a . . 1.382(7) ? C12a H10 . . 0.96 ? C13a C14a . . 1.533(7) ? C13a C26a . . 1.404(7) ? C14a C15a . . 1.525(6) ? C14a H11 . . 0.96 ? C14a H12 . . 0.96 ? C15a C16a . . 1.363(7) ? C15a C27a . . 1.389(6) ? C16a C17a . . 1.400(7) ? C16a H13 . . 0.96 ? C17a C18a . . 1.407(7) ? C17a H14 . . 0.96 ? C18a C19a . . 1.376(6) ? C18a H15 . . 0.96 ? C19a C20a . . 1.524(6) ? C19a C27a . . 1.401(6) ? C20a C21a . . 1.501(6) ? C20a H16 . . 0.96 ? C20a H17 . . 0.96 ? C21a C22a . . 1.400(6) ? C21a C28a . . 1.380(6) ? C22a C23a . . 1.392(5) ? C22a H18 . . 0.96 ? C23a C24a . . 1.405(6) ? C23a C45a . . 1.455(6) ? C24a H19 . . 0.96 ? C25a O29a . . 1.365(6) ? C26a O33a . . 1.365(6) ? C27a O37a . . 1.381(5) ? C28a O41a . . 1.385(5) ? O29a C30a . . 1.455(8) ? O29a C30a' . . 1.455(10) ? O29a C30a'' . . 1.455(16) ? C30a C31a . . 1.482(9) ? C30a H47 . . 0.96 ? C30a H48 . . 0.96 ? C30a H55 . . 0.5646 ? C31a C32a . . 1.482(10) ? C31a H49 . . 0.96 ? C31a H50 . . 0.96 ? C32a H51 . . 0.96 ? C32a H52 . . 0.96 ? C32a H53 . . 0.96 ? C30a' C31a' . . 1.482(13) ? C30a' H54 . . 0.96 ? C30a' H55 . . 0.96 ? C31a' C32a' . . 1.482(16) ? C31a' H56 . . 0.96 ? C31a' H57 . . 0.96 ? C32a' H58 . . 0.96 ? C32a' H59 . . 0.96 ? C32a' H60 . . 0.96 ? C30a'' C31a'' . . 1.48(3) ? C30a'' H55 . . 0.93 ? C30a'' H61 . . 0.96 ? C30a'' H62 . . 0.96 ? C31a'' C32a'' . . 1.48(3) ? C31a'' H63 . . 0.96 ? C31a'' H64 . . 0.96 ? C32a'' H65 . . 0.96 ? C32a'' H66 . . 0.96 ? C32a'' H67 . . 0.96 ? O33a C34a . . 1.454(9) ? O33a C34a' . . 1.455(9) ? C34a C35a . . 1.482(15) ? C34a H68 . . 0.96 ? C34a H69 . . 0.96 ? C35a C36a . . 1.482(13) ? C35a H80 . . 0.96 ? C35a H81 . . 0.96 ? C36a H70 . . 0.96 ? C36a H71 . . 0.96 ? C36a H72 . . 0.96 ? C34a' C35a' . . 1.482(15) ? C34a' H73 . . 0.96 ? C34a' H74 . . 0.96 ? C35a' C36a' . . 1.482(15) ? C35a' H75 . . 0.96 ? C35a' H76 . . 0.96 ? C36a' H77 . . 0.96 ? C36a' H78 . . 0.96 ? C36a' H79 . . 0.96 ? O37a C38a . . 1.455(6) ? C38a C39a . . 1.482(7) ? C38a H82 . . 0.96 ? C38a H83 . . 0.96 ? C39a C40a . . 1.509(9) ? C39a H84 . . 0.96 ? C39a H85 . . 0.96 ? C40a H86 . . 0.96 ? C40a H87 . . 0.96 ? C40a H88 . . 0.96 ? O41a C42a . . 1.454(6) ? O41a C42a' . . 1.455(10) ? C42a C43a . . 1.482(8) ? C42a H89 . . 0.96 ? C42a H90 . . 0.96 ? C43a C44a . . 1.482(12) ? C43a H91 . . 0.96 ? C43a H92 . . 0.96 ? C44a H93 . . 0.96 ? C44a H94 . . 0.96 ? C44a H95 . . 0.96 ? C42a' C43a' . . 1.48(2) ? C42a' H96 . . 0.96 ? C42a' H97 . . 0.96 ? C43a' C44a' . . 1.48(2) ? C43a' H98 . . 0.96 ? C43a' H99 . . 0.96 ? C44a' H100 . . 0.96 ? C44a' H101 . . 0.96 ? C44a' H102 . . 0.96 ? C45a N46a . . 1.349(6) ? C45a C50a . . 1.389(6) ? N46a C47a . . 1.334(7) ? C47a C48a . . 1.363(8) ? C47a H20 . . 0.96 ? C48a C49a . . 1.375(9) ? C48a H21 . . 0.96 ? C49a C50a . . 1.403(8) ? C49a H22 . . 0.96 ? C50a H23 . . 0.96 ? C1b C2b . . 1.530(7) ? C1b C24b . . 1.402(6) ? C1b C28b . . 1.382(6) ? C2b C3b . . 1.508(6) ? C2b H24 . . 0.96 ? C2b H25 . . 0.96 ? C3b C4b . . 1.381(8) ? C3b C25b . . 1.404(6) ? C4b C5b . . 1.387(8) ? C4b H26 . . 0.96 ? C5b C6b . . 1.383(8) ? C5b H27 . . 0.96 ? C6b C7b . . 1.391(8) ? C6b H28 . . 0.96 ? C7b C8b . . 1.507(6) ? C7b C25b . . 1.411(6) ? C8b C9b . . 1.498(6) ? C8b H29 . . 0.96 ? C8b H30 . . 0.96 ? C9b C10b . . 1.371(7) ? C9b C26b . . 1.423(7) ? C10b C11b . . 1.401(9) ? C10b H31 . . 0.96 ? C11b C12b . . 1.375(8) ? C11b H32 . . 0.96 ? C12b C13b . . 1.387(8) ? C12b H33 . . 0.96 ? C13b C14b . . 1.508(7) ? C13b C26b . . 1.381(7) ? C14b C15b . . 1.515(7) ? C14b H34 . . 0.96 ? C14b H35 . . 0.96 ? C15b C16b . . 1.367(8) ? C15b C27b . . 1.414(7) ? C16b C17b . . 1.383(8) ? C16b H36 . . 0.96 ? C17b C18b . . 1.406(8) ? C17b H37 . . 0.96 ? C18b C19b . . 1.380(8) ? C18b H38 . . 0.96 ? C19b C20b . . 1.514(6) ? C19b C27b . . 1.394(6) ? C20b C21b . . 1.510(6) ? C20b H39 . . 0.96 ? C20b H40 . . 0.96 ? C21b C22b . . 1.398(6) ? C21b C28b . . 1.403(6) ? C22b C23b . . 1.382(6) ? C22b H41 . . 0.96 ? C23b C24b . . 1.402(6) ? C23b C45b . . 1.478(6) ? C24b H42 . . 0.96 ? C25b O29b . . 1.362(6) ? C26b O33b . . 1.388(6) ? C27b O37b . . 1.336(6) ? C28b O41b . . 1.368(6) ? O29b C30b . . 1.439(7) ? C30b C31b . . 1.482(11) ? C30b H103 . . 0.96 ? C30b H104 . . 0.96 ? C31b C32b . . 1.436(15) ? C31b H105 . . 0.96 ? C31b H106 . . 0.96 ? C32b H107 . . 0.96 ? C32b H108 . . 0.96 ? C32b H109 . . 0.96 ? O33b C34b . . 1.455(8) ? O33b C34b' . . 1.455(13) ? O33b C34b'' . . 1.455(6) ? C34b C35b . . 1.48(4) ? C34b H110 . . 0.96 ? C34b H111 . . 0.96 ? C35b C36b . . 1.51(4) ? C35b H112 . . 0.96 ? C35b H113 . . 0.96 ? C36b H114 . . 0.96 ? C36b H115 . . 0.96 ? C36b H116 . . 0.96 ? C34b' C35b' . . 1.48(3) ? C34b' H117 . . 0.96 ? C34b' H118 . . 0.96 ? C35b' H119 . . 0.96 ? C35b' H120 . . 0.96 ? C36b' H121 . . 0.96 ? C36b' H122 . . 0.96 ? C36b' H123 . . 0.96 ? C34b'' C35b'' . . 1.482(9) ? C34b'' H124 . . 0.96 ? C34b'' H125 . . 0.96 ? C35b'' C36b'' . . 1.509(12) ? C35b'' H126 . . 0.96 ? C35b'' H127 . . 0.96 ? C36b'' H128 . . 0.96 ? C36b'' H129 . . 0.96 ? C36b'' H130 . . 0.96 ? O37b C38b . . 1.455(7) ? O37b C38b' . . 1.454(12) ? C38b C39b . . 1.482(7) ? C38b H131 . . 0.96 ? C38b H132 . . 0.96 ? C39b C40b . . 1.509(12) ? C39b H133 . . 0.96 ? C39b H134 . . 0.96 ? C40b C39b' . . 1.503(16) ? C40b H135 . . 0.96 ? C40b H136 . . 0.96 ? C40b H137 . . 0.96 ? C38b' C39b' . . 1.482(10) ? C38b' H138 . . 0.96 ? C38b' H139 . . 0.96 ? C39b' C40b' . . 1.51(2) ? C39b' H140 . . 0.96 ? C39b' H141 . . 0.96 ? C40b' H142 . . 0.96 ? C40b' H143 . . 0.96 ? C40b' H144 . . 0.96 ? O41b C42b . . 1.455(6) ? O41b C42b' . . 1.455(8) ? C42b C43b . . 1.482(10) ? C42b H145 . . 0.96 ? C42b H146 . . 0.96 ? C43b C44b . . 1.509(13) ? C43b H147 . . 0.96 ? C43b H148 . . 0.96 ? C44b H149 . . 0.96 ? C44b H150 . . 0.96 ? C44b H151 . . 0.96 ? C42b' C43b' . . 1.482(14) ? C42b' H152 . . 0.96 ? C42b' H153 . . 0.96 ? C43b' C44b' . . 1.51(3) ? C43b' H154 . . 0.96 ? C43b' H155 . . 0.96 ? C44b' H156 . . 0.96 ? C44b' H157 . . 0.96 ? C44b' H158 . . 0.96 ? C45b C50b . . 1.371(6) ? C45b N46b . . 1.328(6) ? C50b C49b . . 1.381(8) ? C50b H46 . . 0.96 ? C49b C48b . . 1.391(8) ? C49b H43 . . 0.96 ? C48b C47b . . 1.353(8) ? C48b H44 . . 0.96 ? C47b N46b . . 1.339(7) ? C47b H45 . . 0.96 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2a C1a C24a . . . 121.0(4) ? C2a C1a C28a . . . 120.6(4) ? C24a C1a C28a . . . 117.9(4) ? C1a C2a C3a . . . 109.8(4) ? C1a C2a H1 . . . 109.47 ? C1a C2a H2 . . . 109.47 ? C3a C2a H1 . . . 109.47 ? C3a C2a H2 . . . 109.47 ? H1 C2a H2 . . . 109.17 ? C2a C3a C4a . . . 120.0(4) ? C2a C3a C25a . . . 120.9(4) ? C4a C3a C25a . . . 118.9(4) ? C3a C4a C5a . . . 122.6(5) ? C3a C4a H3 . . . 118.68 ? C5a C4a H3 . . . 118.68 ? C4a C5a C6a . . . 116.4(5) ? C4a C5a H4 . . . 121.81 ? C6a C5a H4 . . . 121.81 ? C5a C6a C7a . . . 122.6(5) ? C5a C6a H5 . . . 118.68 ? C7a C6a H5 . . . 118.68 ? C6a C7a C8a . . . 119.2(4) ? C6a C7a C25a . . . 119.5(4) ? C8a C7a C25a . . . 121.1(4) ? C7a C8a C9a . . . 108.1(4) ? C7a C8a H6 . . . 109.47 ? C7a C8a H7 . . . 109.47 ? C9a C8a H6 . . . 109.47 ? C9a C8a H7 . . . 109.47 ? H6 C8a H7 . . . 110.82 ? C8a C9a C10a . . . 122.1(4) ? C8a C9a C26a . . . 119.5(4) ? C10a C9a C26a . . . 118.1(4) ? C9a C10a C11a . . . 121.2(5) ? C9a C10a H8 . . . 119.41 ? C11a C10a H8 . . . 119.41 ? C10a C11a C12a . . . 119.9(5) ? C10a C11a H9 . . . 120.06 ? C12a C11a H9 . . . 120.06 ? C11a C12a C13a . . . 120.9(5) ? C11a C12a H10 . . . 119.56 ? C13a C12a H10 . . . 119.56 ? C12a C13a C14a . . . 122.0(4) ? C12a C13a C26a . . . 119.2(5) ? C14a C13a C26a . . . 118.8(4) ? C13a C14a C15a . . . 109.5(4) ? C13a C14a H11 . . . 109.47 ? C13a C14a H12 . . . 109.47 ? C15a C14a H11 . . . 109.47 ? C15a C14a H12 . . . 109.47 ? H11 C14a H12 . . . 109.41 ? C14a C15a C16a . . . 119.8(4) ? C14a C15a C27a . . . 120.8(4) ? C16a C15a C27a . . . 119.3(4) ? C15a C16a C17a . . . 122.3(5) ? C15a C16a H13 . . . 118.83 ? C17a C16a H13 . . . 118.83 ? C16a C17a C18a . . . 116.9(4) ? C16a C17a H14 . . . 121.55 ? C18a C17a H14 . . . 121.55 ? C17a C18a C19a . . . 122.1(4) ? C17a C18a H15 . . . 118.94 ? C19a C18a H15 . . . 118.94 ? C18a C19a C20a . . . 119.9(4) ? C18a C19a C27a . . . 118.5(4) ? C20a C19a C27a . . . 121.4(4) ? C19a C20a C21a . . . 108.3(4) ? C19a C20a H16 . . . 109.47 ? C19a C20a H17 . . . 109.47 ? C21a C20a H16 . . . 109.47 ? C21a C20a H17 . . . 109.47 ? H16 C20a H17 . . . 110.58 ? C20a C21a C22a . . . 120.8(4) ? C20a C21a C28a . . . 120.5(4) ? C22a C21a C28a . . . 118.3(4) ? C21a C22a C23a . . . 121.2(4) ? C21a C22a H18 . . . 119.39 ? C23a C22a H18 . . . 119.39 ? C22a C23a C24a . . . 118.1(4) ? C22a C23a C45a . . . 120.2(4) ? C24a C23a C45a . . . 121.6(3) ? C1a C24a C23a . . . 121.9(4) ? C1a C24a H19 . . . 119.04 ? C23a C24a H19 . . . 119.04 ? C3a C25a C7a . . . 119.8(4) ? C3a C25a O29a . . . 119.2(4) ? C7a C25a O29a . . . 121.0(4) ? C9a C26a C13a . . . 120.4(4) ? C9a C26a O33a . . . 119.3(4) ? C13a C26a O33a . . . 119.9(4) ? C15a C27a C19a . . . 120.7(4) ? C15a C27a O37a . . . 119.6(4) ? C19a C27a O37a . . . 119.7(4) ? C1a C28a C21a . . . 122.0(4) ? C1a C28a O41a . . . 119.0(4) ? C21a C28a O41a . . . 118.6(4) ? C25a O29a C30a . . . 111.6(4) ? C25a O29a C30a' . . . 120.3(5) ? O29a C30a C31a . . . 110.6(5) ? O29a C30a H47 . . . 109.47 ? O29a C30a H48 . . . 109.47 ? O29a C30a H55 . . . 158.92 ? C31a C30a H47 . . . 109.47 ? C31a C30a H48 . . . 109.47 ? H47 C30a H48 . . . 108.33 ? C30a C31a H49 . . . 109.47 ? C30a C31a H50 . . . 109.47 ? C30a C31a H57 . . . 142.35 ? C30a C31a H63 . . . 101.21 ? C32a C31a H49 . . . 109.47 ? C32a C31a H50 . . . 109.47 ? C32a C31a H57 . . . 102.33 ? C32a C31a H64 . . . 120.29 ? H49 C31a H50 . . . 106.88 ? H49 C31a H64 . . . 124.59 ? H50 C31a H63 . . . 129.8 ? H57 C31a H63 . . . 116.08 ? H63 C31a H64 . . . 135.93 ? C31a C32a H51 . . . 109.47 ? C31a C32a H52 . . . 109.47 ? C31a C32a H53 . . . 109.47 ? C31a C32a H58 . . . 115.13 ? C31a C32a H60 . . . 101.01 ? H51 C32a H52 . . . 109.47 ? H51 C32a H53 . . . 109.47 ? H51 C32a H58 . . . 123.99 ? H51 C32a H63 . . . 101.55 ? H52 C32a H53 . . . 109.47 ? H52 C32a H60 . . . 125.54 ? H52 C32a H63 . . . 122.56 ? H53 C32a H60 . . . 100.88 ? H53 C32a H63 . . . 103.62 ? H58 C32a H60 . . . 120.12 ? H58 C32a H63 . . . 114.57 ? O29a C30a' C31a . . . 118.9(6) ? O29a C30a' C31a' . . . 110.6(7) ? O29a C30a' C31a'' . . . 110.3(11) ? O29a C30a' H47 . . . 111.23 ? O29a C30a' H54 . . . 109.47 ? O29a C30a' H55 . . . 109.47 ? C30a C30a' C31a' . . . 112.4(16) ? C30a C30a' H54 . . . 130.97 ? C31a C30a' H47 . . . 123.25 ? C31a C30a' H54 . . . 121.42 ? C31a' C30a' C30a'' . . . 114.9(13) ? C31a' C30a' H47 . . . 138.12 ? C31a' C30a' H54 . . . 109.47 ? C31a' C30a' H55 . . . 109.47 ? C30a'' C30a' H54 . . . 134.39 ? C31a'' C30a' H47 . . . 104.5 ? C31a'' C30a' H54 . . . 140.17 ? H54 C30a' H55 . . . 108.33 ? C31a C31a' H49 . . . 142.44 ? C31a C31a' H56 . . . 162.54 ? C30a' C31a' C32a' . . . 111.9(8) ? C30a' C31a' H49 . . . 100.7 ? C30a' C31a' H56 . . . 109.47 ? C30a' C31a' H57 . . . 109.47 ? C32a' C31a' H49 . . . 129.23 ? C32a' C31a' H56 . . . 109.47 ? C32a' C31a' H57 . . . 109.47 ? H49 C31a' H63 . . . 168.62 ? H56 C31a' H57 . . . 106.88 ? H56 C31a' H63 . . . 149.03 ? C31a' C32a' H53 . . . 118.46 ? C31a' C32a' H58 . . . 109.47 ? C31a' C32a' H59 . . . 109.47 ? C31a' C32a' H60 . . . 109.47 ? H53 C32a' H60 . . . 117.61 ? H53 C32a' H63 . . . 125.41 ? H58 C32a' H59 . . . 109.47 ? H58 C32a' H60 . . . 109.47 ? H58 C32a' H63 . . . 108.35 ? H59 C32a' H60 . . . 109.47 ? H59 C32a' H63 . . . 133.88 ? O29a C30a'' C31a'' . . . 110.6(13) ? O29a C30a'' H48 . . . 175.39 ? O29a C30a'' H55 . . . 111.4 ? O29a C30a'' H61 . . . 109.47 ? O29a C30a'' H62 . . . 109.47 ? C31a'' C30a'' H48 . . . 67.14 ? C31a'' C30a'' H55 . . . 55.21 ? C31a'' C30a'' H61 . . . 109.47 ? C31a'' C30a'' H62 . . . 109.47 ? H55 C30a'' H62 . . . 139.13 ? H61 C30a'' H62 . . . 108.33 ? C30a'' C31a'' C32a'' . . . 112(2) ? C30a'' C31a'' H63 . . . 109.47 ? C30a'' C31a'' H64 . . . 109.47 ? C32a'' C31a'' H63 . . . 109.47 ? C32a'' C31a'' H64 . . . 109.47 ? H63 C31a'' H64 . . . 106.88 ? C31a'' C32a'' H65 . . . 109.47 ? C31a'' C32a'' H66 . . . 109.47 ? C31a'' C32a'' H67 . . . 109.47 ? H65 C32a'' H66 . . . 109.47 ? H65 C32a'' H67 . . . 109.47 ? H66 C32a'' H67 . . . 109.47 ? C26a O33a C34a . . . 122.0(7) ? C26a O33a C34a' . . . 101.9(6) ? O33a C34a C35a . . . 110.6(10) ? O33a C34a H68 . . . 109.47 ? O33a C34a H69 . . . 109.47 ? C35a C34a H68 . . . 109.47 ? C35a C34a H69 . . . 109.47 ? H68 C34a H69 . . . 108.33 ? C34a C35a C36a . . . 111.9(13) ? C34a C35a H80 . . . 109.47 ? C34a C35a H81 . . . 109.47 ? C36a C35a H80 . . . 109.47 ? C36a C35a H81 . . . 109.47 ? H80 C35a H81 . . . 106.88 ? C35a C36a C36a' . . . 105.9(18) ? C35a C36a H70 . . . 109.47 ? C35a C36a H71 . . . 109.47 ? C35a C36a H72 . . . 109.47 ? C35a C36a H78 . . . 99.82 ? H70 C36a H71 . . . 109.47 ? H70 C36a H72 . . . 109.47 ? H71 C36a H72 . . . 109.47 ? H72 C36a H78 . . . 134.19 ? O33a C34a' H73 . . . 109.47 ? O33a C34a' H74 . . . 109.47 ? C35a' C34a' H73 . . . 109.47 ? C35a' C34a' H74 . . . 109.47 ? H73 C34a' H74 . . . 108.33 ? C34a' C35a' C36a' . . . 111.9(13) ? C34a' C35a' H75 . . . 109.47 ? C34a' C35a' H76 . . . 109.47 ? C36a' C35a' H75 . . . 109.47 ? C36a' C35a' H76 . . . 109.47 ? H75 C35a' H76 . . . 106.88 ? C35a' C36a' H72 . . . 105.85 ? C35a' C36a' H77 . . . 109.47 ? C35a' C36a' H78 . . . 109.47 ? C35a' C36a' H79 . . . 109.47 ? H70 C36a' H72 . . . 152.12 ? H70 C36a' H79 . . . 151.27 ? H72 C36a' H77 . . . 105.63 ? H72 C36a' H78 . . . 116.71 ? H77 C36a' H78 . . . 109.47 ? H77 C36a' H79 . . . 109.47 ? H78 C36a' H79 . . . 109.47 ? C27a O37a C38a . . . 109.2(3) ? O37a C38a C39a . . . 110.6(4) ? O37a C38a H82 . . . 109.47 ? O37a C38a H83 . . . 109.47 ? C39a C38a H82 . . . 109.47 ? C39a C38a H83 . . . 109.47 ? H82 C38a H83 . . . 108.33 ? C38a C39a C40a . . . 111.9(5) ? C38a C39a H84 . . . 109.47 ? C38a C39a H85 . . . 109.47 ? C40a C39a H84 . . . 109.47 ? C40a C39a H85 . . . 109.47 ? H84 C39a H85 . . . 106.88 ? C39a C40a H86 . . . 109.47 ? C39a C40a H87 . . . 109.47 ? C39a C40a H88 . . . 109.47 ? H86 C40a H87 . . . 109.47 ? H86 C40a H88 . . . 109.47 ? H87 C40a H88 . . . 109.47 ? C28a O41a C42a . . . 113.8(4) ? O41a C42a C43a . . . 110.6(5) ? O41a C42a H89 . . . 109.47 ? O41a C42a H90 . . . 109.47 ? C43a C42a H89 . . . 109.47 ? C43a C42a H90 . . . 109.47 ? H89 C42a H90 . . . 108.33 ? C42a C43a C44a . . . 111.9(7) ? C42a C43a H91 . . . 109.47 ? C42a C43a H92 . . . 109.47 ? C44a C43a H91 . . . 109.47 ? C44a C43a H92 . . . 109.47 ? H91 C43a H92 . . . 106.88 ? C43a C44a H93 . . . 109.47 ? C43a C44a H94 . . . 109.47 ? C43a C44a H95 . . . 109.47 ? C43a C44a H102 . . . 103.36 ? H93 C44a H94 . . . 109.47 ? H93 C44a H95 . . . 109.47 ? H94 C44a H95 . . . 109.47 ? H94 C44a H101 . . . 151.24 ? H95 C44a H102 . . . 147.17 ? H101 C44a H102 . . . 138.73 ? O41a C42a' C43a' . . . 110.6(11) ? O41a C42a' H96 . . . 109.47 ? O41a C42a' H97 . . . 109.47 ? C43a' C42a' H96 . . . 109.47 ? C43a' C42a' H97 . . . 109.47 ? H96 C42a' H97 . . . 108.33 ? C42a' C43a' C44a' . . . 111.9(18) ? C42a' C43a' H98 . . . 109.47 ? C42a' C43a' H99 . . . 109.47 ? C44a' C43a' H90 . . . 159.18 ? C44a' C43a' H98 . . . 109.47 ? C44a' C43a' H99 . . . 109.47 ? H98 C43a' H99 . . . 106.88 ? C43a' C44a' H95 . . . 105.15 ? C43a' C44a' H100 . . . 109.47 ? C43a' C44a' H101 . . . 109.47 ? C43a' C44a' H102 . . . 109.47 ? H94 C44a' H95 . . . 141.94 ? H94 C44a' H101 . . . 160.61 ? H95 C44a' H102 . . . 143.42 ? H100 C44a' H101 . . . 109.47 ? H100 C44a' H102 . . . 109.47 ? H101 C44a' H102 . . . 109.47 ? C23a C45a N46a . . . 117.7(4) ? C23a C45a C50a . . . 121.8(4) ? N46a C45a C50a . . . 120.4(4) ? C45a N46a C47a . . . 118.8(4) ? N46a C47a C48a . . . 124.1(5) ? N46a C47a H20 . . . 117.95 ? C48a C47a H20 . . . 117.95 ? C47a C48a C49a . . . 118.4(6) ? C47a C48a H21 . . . 120.79 ? C49a C48a H21 . . . 120.79 ? C48a C49a C50a . . . 118.5(5) ? C48a C49a H22 . . . 120.73 ? C50a C49a H22 . . . 120.73 ? C45a C50a C49a . . . 119.7(5) ? C45a C50a H23 . . . 120.15 ? C49a C50a H23 . . . 120.15 ? C2b C1b C24b . . . 119.7(4) ? C2b C1b C28b . . . 121.6(4) ? C24b C1b C28b . . . 118.3(4) ? C1b C2b C3b . . . 108.6(4) ? C1b C2b H24 . . . 109.47 ? C1b C2b H25 . . . 109.47 ? C3b C2b H24 . . . 109.47 ? C3b C2b H25 . . . 109.47 ? H24 C2b H25 . . . 110.38 ? C2b C3b C4b . . . 119.7(4) ? C2b C3b C25b . . . 121.3(4) ? C4b C3b C25b . . . 118.9(4) ? C3b C4b C5b . . . 122.0(5) ? C3b C4b H26 . . . 118.98 ? C5b C4b H26 . . . 118.98 ? C4b C5b C6b . . . 118.5(5) ? C4b C5b H27 . . . 120.75 ? C6b C5b H27 . . . 120.76 ? C5b C6b C7b . . . 121.7(5) ? C5b C6b H28 . . . 119.13 ? C7b C6b H28 . . . 119.13 ? C6b C7b C8b . . . 120.7(4) ? C6b C7b C25b . . . 118.7(4) ? C8b C7b C25b . . . 120.6(4) ? C7b C8b C9b . . . 109.4(4) ? C7b C8b H29 . . . 109.47 ? C7b C8b H30 . . . 109.47 ? C9b C8b H29 . . . 109.47 ? C9b C8b H30 . . . 109.47 ? H29 C8b H30 . . . 109.59 ? C8b C9b C10b . . . 121.7(4) ? C8b C9b C26b . . . 121.2(4) ? C10b C9b C26b . . . 116.9(4) ? C9b C10b C11b . . . 121.4(5) ? C9b C10b H31 . . . 119.31 ? C11b C10b H31 . . . 119.31 ? C10b C11b C12b . . . 119.9(6) ? C10b C11b H32 . . . 120.07 ? C12b C11b H32 . . . 120.07 ? C11b C12b C13b . . . 120.8(5) ? C11b C12b H33 . . . 119.58 ? C13b C12b H33 . . . 119.58 ? C12b C13b C14b . . . 122.2(5) ? C12b C13b C26b . . . 118.3(5) ? C14b C13b C26b . . . 119.3(5) ? C13b C14b C15b . . . 110.2(4) ? C13b C14b H34 . . . 109.47 ? C13b C14b H35 . . . 109.47 ? C15b C14b H34 . . . 109.47 ? C15b C14b H35 . . . 109.47 ? H34 C14b H35 . . . 108.68 ? C14b C15b C16b . . . 120.7(5) ? C14b C15b C27b . . . 121.0(5) ? C16b C15b C27b . . . 118.3(5) ? C15b C16b C17b . . . 122.8(5) ? C15b C16b H36 . . . 118.59 ? C17b C16b H36 . . . 118.59 ? C16b C17b C18b . . . 118.1(5) ? C16b C17b H37 . . . 120.93 ? C18b C17b H37 . . . 120.93 ? C17b C18b C19b . . . 120.7(5) ? C17b C18b H38 . . . 119.63 ? C19b C18b H38 . . . 119.63 ? C18b C19b C20b . . . 119.3(4) ? C18b C19b C27b . . . 119.5(4) ? C20b C19b C27b . . . 121.2(4) ? C19b C20b C21b . . . 109.3(4) ? C19b C20b H39 . . . 109.47 ? C19b C20b H40 . . . 109.47 ? C21b C20b H39 . . . 109.47 ? C21b C20b H40 . . . 109.47 ? H39 C20b H40 . . . 109.67 ? C20b C21b C22b . . . 121.3(4) ? C20b C21b C28b . . . 119.9(4) ? C22b C21b C28b . . . 118.4(4) ? C21b C22b C23b . . . 121.6(4) ? C21b C22b H41 . . . 119.18 ? C23b C22b H41 . . . 119.18 ? C22b C23b C24b . . . 118.3(4) ? C22b C23b C45b . . . 120.4(4) ? C24b C23b C45b . . . 121.3(4) ? C1b C24b C23b . . . 121.5(4) ? C1b C24b H42 . . . 119.24 ? C23b C24b H42 . . . 119.24 ? C3b C25b C7b . . . 119.9(4) ? C3b C25b O29b . . . 119.7(4) ? C7b C25b O29b . . . 120.4(4) ? C9b C26b C13b . . . 122.0(5) ? C9b C26b O33b . . . 118.1(4) ? C13b C26b O33b . . . 119.5(4) ? C15b C27b C19b . . . 120.2(5) ? C15b C27b O37b . . . 119.2(4) ? C19b C27b O37b . . . 120.5(4) ? C1b C28b C21b . . . 121.4(4) ? C1b C28b O41b . . . 118.2(4) ? C21b C28b O41b . . . 120.1(4) ? C25b O29b C30b . . . 112.5(4) ? O29b C30b C31b . . . 109.1(5) ? O29b C30b H103 . . . 109.47 ? O29b C30b H104 . . . 109.47 ? C31b C30b H103 . . . 109.47 ? C31b C30b H104 . . . 109.47 ? H103 C30b H104 . . . 109.86 ? C30b C31b C32b . . . 116.1(8) ? C30b C31b H105 . . . 109.47 ? C30b C31b H106 . . . 109.47 ? C32b C31b H105 . . . 109.47 ? C32b C31b H106 . . . 109.47 ? H105 C31b H106 . . . 101.88 ? C31b C32b H107 . . . 109.47 ? C31b C32b H108 . . . 109.47 ? C31b C32b H109 . . . 109.47 ? H107 C32b H108 . . . 109.47 ? H107 C32b H109 . . . 109.47 ? H108 C32b H109 . . . 109.47 ? C26b O33b C34b . . . 117.7(12) ? C26b O33b C34b' . . . 114.6(9) ? C26b O33b C34b'' . . . 116.3(5) ? O33b C34b C35b . . . 110.6(16) ? O33b C34b H110 . . . 109.47 ? O33b C34b H111 . . . 109.47 ? C35b C34b H110 . . . 109.47 ? C35b C34b H111 . . . 109.47 ? H110 C34b H111 . . . 108.33 ? C34b C35b C36b . . . 112(3) ? C34b C35b H112 . . . 109.47 ? C34b C35b H113 . . . 109.47 ? C34b C35b H119 . . . 113.64 ? C36b C35b H112 . . . 109.47 ? C36b C35b H113 . . . 109.47 ? H112 C35b H113 . . . 106.88 ? H112 C35b H119 . . . 130.88 ? C35b C36b H114 . . . 109.47 ? C35b C36b H115 . . . 109.47 ? C35b C36b H116 . . . 109.47 ? C35b C36b H121 . . . 148.75 ? C35b C36b H129 . . . 110.87 ? H114 C36b H115 . . . 109.47 ? H114 C36b H116 . . . 109.47 ? H115 C36b H116 . . . 109.47 ? H115 C36b H129 . . . 131.06 ? O33b C34b' C35b' . . . 110.6(14) ? O33b C34b' H111 . . . 138.9 ? O33b C34b' H117 . . . 109.47 ? O33b C34b' H118 . . . 109.47 ? C35b' C34b' H111 . . . 100.85 ? C35b' C34b' H117 . . . 109.47 ? C35b' C34b' H118 . . . 109.47 ? H117 C34b' H118 . . . 108.33 ? C34b' C35b' C36b' . . . 112(2) ? C34b' C35b' H119 . . . 109.47 ? C34b' C35b' H120 . . . 109.47 ? C36b' C35b' C34b'' . . . 138(2) ? C36b' C35b' H119 . . . 109.47 ? C36b' C35b' H120 . . . 109.47 ? H119 C35b' H120 . . . 106.88 ? C35b' C36b' H121 . . . 109.47 ? C35b' C36b' H122 . . . 109.47 ? C35b' C36b' H123 . . . 109.47 ? C35b' C36b' H128 . . . 133.43 ? H116 C36b' H128 . . . 113.36 ? H121 C36b' H122 . . . 109.47 ? H121 C36b' H123 . . . 109.47 ? H121 C36b' H128 . . . 114.79 ? H122 C36b' H123 . . . 109.47 ? H122 C36b' H129 . . . 139.23 ? H123 C36b' H129 . . . 107.11 ? H128 C36b' H129 . . . 139.23 ? O33b C34b'' C35b'' . . . 110.6(5) ? O33b C34b'' H110 . . . 126.9 ? O33b C34b'' H124 . . . 109.47 ? O33b C34b'' H125 . . . 109.47 ? C35b'' C34b'' H110 . . . 105.95 ? C35b'' C34b'' H124 . . . 109.47 ? C35b'' C34b'' H125 . . . 109.47 ? H124 C34b'' H125 . . . 108.33 ? C34b'' C35b'' C36b'' . . . 111.9(8) ? C34b'' C35b'' H126 . . . 109.47 ? C34b'' C35b'' H127 . . . 109.47 ? C36b'' C35b'' H126 . . . 109.47 ? C36b'' C35b'' H127 . . . 109.47 ? H126 C35b'' H127 . . . 106.88 ? C35b'' C36b'' H116 . . . 115.84 ? C35b'' C36b'' H128 . . . 109.47 ? C35b'' C36b'' H129 . . . 109.47 ? C35b'' C36b'' H130 . . . 109.47 ? H116 C36b'' H122 . . . 155.69 ? H116 C36b'' H130 . . . 121.91 ? H122 C36b'' H129 . . . 152.05 ? H128 C36b'' H129 . . . 109.47 ? H128 C36b'' H130 . . . 109.47 ? H129 C36b'' H130 . . . 109.47 ? C27b O37b C38b . . . 106.5(4) ? O37b C38b C39b . . . 110.6(5) ? O37b C38b H131 . . . 109.47 ? O37b C38b H132 . . . 109.47 ? C39b C38b H131 . . . 109.47 ? C39b C38b H132 . . . 109.47 ? H131 C38b H132 . . . 108.33 ? C38b C39b C40b . . . 111.9(6) ? C38b C39b H133 . . . 109.47 ? C38b C39b H134 . . . 109.47 ? C40b C39b H133 . . . 109.47 ? C40b C39b H134 . . . 109.47 ? H133 C39b H134 . . . 106.88 ? C39b C40b H135 . . . 109.47 ? C39b C40b H136 . . . 109.47 ? C39b C40b H137 . . . 109.47 ? C39b C40b H144 . . . 137.89 ? H135 C40b H136 . . . 109.47 ? H135 C40b H137 . . . 109.47 ? H136 C40b H137 . . . 109.47 ? H136 C40b H143 . . . 139.92 ? H143 C40b H144 . . . 122.47 ? O37b C38b' C39b' . . . 110.6(9) ? O37b C38b' H138 . . . 109.47 ? O37b C38b' H139 . . . 109.47 ? C39b' C38b' H138 . . . 109.47 ? C39b' C38b' H139 . . . 109.47 ? H138 C38b' H139 . . . 108.33 ? C38b' C39b' C40b' . . . 111.9(10) ? C38b' C39b' H140 . . . 109.47 ? C38b' C39b' H141 . . . 109.47 ? C40b' C39b' H140 . . . 109.47 ? C40b' C39b' H141 . . . 109.47 ? H140 C39b' H141 . . . 106.88 ? C39b' C40b' H136 . . . 78.83 ? C39b' C40b' H137 . . . 124.82 ? C39b' C40b' H142 . . . 109.47 ? C39b' C40b' H143 . . . 109.47 ? C39b' C40b' H144 . . . 109.47 ? H136 C40b' H137 . . . 138.98 ? H136 C40b' H142 . . . 127.75 ? H136 C40b' H143 . . . 115.87 ? H137 C40b' H144 . . . 111.94 ? H142 C40b' H143 . . . 109.47 ? H142 C40b' H144 . . . 109.47 ? H143 C40b' H144 . . . 109.47 ? C28b O41b C42b . . . 112.5(4) ? C28b O41b C42b' . . . 116.4(5) ? O41b C42b C43b . . . 110.6(5) ? O41b C42b C43b' . . . 158.6(11) ? O41b C42b H145 . . . 109.47 ? O41b C42b H146 . . . 109.47 ? C43b C42b H145 . . . 109.47 ? C43b C42b H146 . . . 109.47 ? H145 C42b H146 . . . 108.33 ? C42b C43b C44b . . . 111.9(10) ? C42b C43b C44b' . . . 107.1(14) ? C42b C43b H147 . . . 109.47 ? C42b C43b H148 . . . 109.47 ? C44b C43b C42b' . . . 150.7(13) ? C44b C43b H147 . . . 109.47 ? C44b C43b H148 . . . 109.47 ? H147 C43b H148 . . . 106.88 ? C43b C44b H149 . . . 109.47 ? C43b C44b H150 . . . 109.47 ? C43b C44b H151 . . . 109.47 ? H149 C44b H150 . . . 109.47 ? H149 C44b H151 . . . 109.47 ? H150 C44b H151 . . . 109.47 ? H150 C44b H156 . . . 141.46 ? H151 C44b H156 . . . 105.8 ? H151 C44b H157 . . . 114.13 ? H156 C44b H157 . . . 128.3 ? O41b C42b' C43b . . . 155.5(10) ? O41b C42b' C43b' . . . 110.6(8) ? O41b C42b' H152 . . . 109.47 ? O41b C42b' H153 . . . 109.47 ? C43b' C42b' H152 . . . 109.47 ? C43b' C42b' H153 . . . 109.47 ? H152 C42b' H153 . . . 108.33 ? C42b' C43b' C44b' . . . 111.9(15) ? C42b' C43b' H154 . . . 109.47 ? C42b' C43b' H155 . . . 109.47 ? C44b' C43b' H154 . . . 109.47 ? C44b' C43b' H155 . . . 109.47 ? H154 C43b' H155 . . . 106.88 ? C43b' C44b' H156 . . . 109.47 ? C43b' C44b' H157 . . . 109.47 ? C43b' C44b' H158 . . . 109.47 ? H150 C44b' H151 . . . 121.39 ? H150 C44b' H156 . . . 121.25 ? H150 C44b' H158 . . . 111.91 ? H151 C44b' H157 . . . 124.99 ? H156 C44b' H157 . . . 109.47 ? H156 C44b' H158 . . . 109.47 ? H157 C44b' H158 . . . 109.47 ? C23b C45b C50b . . . 121.7(4) ? C23b C45b N46b . . . 116.8(4) ? C50b C45b N46b . . . 121.6(4) ? C45b C50b C49b . . . 119.7(5) ? C45b C50b H46 . . . 120.15 ? C49b C50b H46 . . . 120.15 ? C50b C49b C48b . . . 118.4(5) ? C50b C49b H43 . . . 120.81 ? C48b C49b H43 . . . 120.82 ? C49b C48b C47b . . . 118.3(5) ? C49b C48b H44 . . . 120.85 ? C47b C48b H44 . . . 120.85 ? C48b C47b N46b . . . 123.4(5) ? C48b C47b H45 . . . 118.32 ? N46b C47b H45 . . . 118.33 ? C45b N46b C47b . . . 118.7(4) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C2a H2 O29a . . . 0.96 2.42 2.870(6) 108.35 ? C8a H6 O29a . . . 0.96 2.46 2.890(6) 107.05 ? C14a H12 O37a . . . 0.96 2.40 2.857(6) 108.70 ? C20a H16 O37a . . . 0.96 2.45 2.888(5) 107.82 ? C2b H24 O29b . . . 0.96 2.41 2.866(6) 108.37 ? C8b H29 O29b . . . 0.96 2.42 2.872(6) 108.17 ? C14b H34 O37b . . . 0.96 2.40 2.851(7) 108.07 ? C20b H40 O37b . . . 0.96 2.43 2.862(6) 107.13 ? C35a H74 C26a . . . 1.07 2.39 3.209(8) 132.15 ? C43a H96 C28a . . . 1.11 2.39 3.100(6) 120.18 ? C43b H153 C28b . . . 1.11 2.50 3.139(7) 115.46 ?