# Electronic Supplementary Material (ESI) for Polymer Chemistry # 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_3 _database_code_depnum_ccdc_archive 'CCDC 909131' #TrackingRef '3.cif' _chemical_formula_sum 'C76 H68 N2 O2' _chemical_formula_moiety 'C76 H68 N2 O2' _chemical_formula_weight 1041.39 _chemical_melting_point ? _chemical_absolute_configuration syn #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2+Z 3 1/2+X,1/2-Y,+Z 4 -X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 18.951(4) _cell_length_b 14.595(3) _cell_length_c 20.257(4) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 5602.8(18) _cell_formula_units_Z 4 _cell_measurement_reflns_used 16016 _cell_measurement_theta_min 2.03 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.234 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2216.00 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.516 _exptl_absorpt_correction_T_max 0.986 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 29.257 _diffrn_reflns_number 51618 _diffrn_reflns_av_R_equivalents 0.1262 _diffrn_reflns_theta_max 25.35 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9974 _reflns_number_gt 9109 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1013 _refine_ls_wR_factor_ref 0.3161 _refine_ls_number_restraints 8 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9974 _refine_ls_number_parameters 691 _refine_ls_goodness_of_fit_ref 1.319 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.019 _refine_diff_density_max 1.330 _refine_diff_density_min -0.630 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O72 O 0.1462(2) 0.0934(3) 0.6559(2) 0.0412(9) Uani 1.0 4 d . . . O73 O 0.1246(3) -0.0123(3) 0.5770(2) 0.0524(12) Uani 1.0 4 d . . . N2 N 0.2853(2) 0.0837(3) 0.57104(19) 0.0240(8) Uani 1.0 4 d . . . N5 N 0.20765(19) 0.1353(3) 0.5020(2) 0.0231(8) Uani 1.0 4 d . . . C1 C 0.2151(3) 0.0926(3) 0.5589(3) 0.0226(9) Uani 1.0 4 d . . . C3 C 0.3218(3) 0.1216(3) 0.5185(3) 0.0241(9) Uani 1.0 4 d . . . C4 C 0.2740(3) 0.1545(3) 0.4756(3) 0.0223(9) Uani 1.0 4 d . . . C6 C 0.3170(3) 0.0352(3) 0.6250(3) 0.0241(10) Uani 1.0 4 d . . . C7 C 0.3358(3) -0.0571(3) 0.6137(3) 0.0301(11) Uani 1.0 4 d . . . C8 C 0.3684(3) -0.1043(3) 0.6657(3) 0.0289(10) Uani 1.0 4 d . . . C9 C 0.3831(3) -0.0627(3) 0.7256(3) 0.0315(11) Uani 1.0 4 d . . . C10 C 0.3641(3) 0.0300(4) 0.7335(3) 0.0288(10) Uani 1.0 4 d . . . C11 C 0.3309(3) 0.0794(3) 0.6854(3) 0.0247(10) Uani 1.0 4 d . . . C12 C 0.3237(3) -0.1032(3) 0.5477(3) 0.0270(10) Uani 1.0 4 d . . . C13 C 0.3855(3) -0.0920(3) 0.5004(3) 0.0310(11) Uani 1.0 4 d . . . C14 C 0.3744(4) -0.0771(4) 0.4346(3) 0.0464(14) Uani 1.0 4 d . . . C15 C 0.4286(5) -0.0723(5) 0.3885(4) 0.061(2) Uani 1.0 4 d . . . C16 C 0.4969(4) -0.0819(4) 0.4096(4) 0.0476(15) Uani 1.0 4 d . . . C17 C 0.5096(4) -0.0977(6) 0.4749(4) 0.0573(18) Uani 1.0 4 d . . . C18 C 0.4563(3) -0.0996(5) 0.5201(3) 0.0455(14) Uani 1.0 4 d . . . C19 C 0.3023(3) -0.2029(3) 0.5581(3) 0.0301(10) Uani 1.0 4 d . . . C20 C 0.3479(3) -0.2753(4) 0.5459(3) 0.0347(12) Uani 1.0 4 d . . . C21 C 0.3262(4) -0.3656(4) 0.5571(4) 0.0445(14) Uani 1.0 4 d . . . C22 C 0.2599(4) -0.3839(4) 0.5775(3) 0.0426(14) Uani 1.0 4 d . . . C23 C 0.2132(4) -0.3123(4) 0.5903(4) 0.0456(14) Uani 1.0 4 d . . . C24 C 0.2341(3) -0.2225(4) 0.5803(3) 0.0353(12) Uani 1.0 4 d . . . C25 C 0.4178(3) -0.1154(4) 0.7794(3) 0.0329(11) Uani 1.0 4 d . . . C26 C 0.3071(3) 0.1793(3) 0.6964(3) 0.0265(10) Uani 1.0 4 d . . . C27 C 0.2980(3) 0.1985(3) 0.7697(3) 0.0261(10) Uani 1.0 4 d . . . C28 C 0.3555(3) 0.2241(3) 0.8088(3) 0.0286(10) Uani 1.0 4 d . . . C29 C 0.3485(3) 0.2382(3) 0.8756(3) 0.0300(10) Uani 1.0 4 d . . . C30 C 0.2821(3) 0.2280(4) 0.9054(3) 0.0375(12) Uani 1.0 4 d . . . C31 C 0.2246(3) 0.2056(4) 0.8672(3) 0.0382(12) Uani 1.0 4 d . . . C32 C 0.2323(3) 0.1891(4) 0.7997(3) 0.0306(10) Uani 1.0 4 d . . . C33 C 0.3547(3) 0.2520(3) 0.6661(3) 0.0270(10) Uani 1.0 4 d . . . C34 C 0.3333(3) 0.3434(3) 0.6725(3) 0.0300(11) Uani 1.0 4 d . . . C35 C 0.3762(3) 0.4143(4) 0.6507(3) 0.0410(13) Uani 1.0 4 d . . . C36 C 0.4390(3) 0.3955(4) 0.6184(3) 0.0355(11) Uani 1.0 4 d . . . C37 C 0.4614(3) 0.3055(3) 0.6102(3) 0.0333(11) Uani 1.0 4 d . . . C38 C 0.4187(3) 0.2328(3) 0.6358(3) 0.0256(10) Uani 1.0 4 d . . . C39 C 0.1416(2) 0.1729(3) 0.4782(2) 0.0203(9) Uani 1.0 4 d . . . C40 C 0.1234(2) 0.2603(3) 0.4990(3) 0.0234(9) Uani 1.0 4 d . . . C41 C 0.0585(3) 0.2971(3) 0.4757(3) 0.0254(9) Uani 1.0 4 d . . . C42 C 0.0148(3) 0.2462(3) 0.4324(3) 0.0255(10) Uani 1.0 4 d . . . C43 C 0.0374(3) 0.1592(3) 0.4134(3) 0.0253(10) Uani 1.0 4 d . . . C44 C 0.1002(3) 0.1210(3) 0.4355(3) 0.0234(9) Uani 1.0 4 d . . . C45 C 0.1732(3) 0.3186(3) 0.5406(3) 0.0240(9) Uani 1.0 4 d . . . C46 C 0.1331(3) 0.3698(3) 0.5943(3) 0.0286(11) Uani 1.0 4 d . . . C47 C 0.1146(3) 0.3209(4) 0.6502(3) 0.0298(10) Uani 1.0 4 d . . . C48 C 0.0750(3) 0.3629(4) 0.6997(3) 0.0368(12) Uani 1.0 4 d . . . C49 C 0.0556(3) 0.4539(4) 0.6954(4) 0.0411(13) Uani 1.0 4 d . . . C50 C 0.0762(3) 0.5026(4) 0.6410(4) 0.0425(14) Uani 1.0 4 d . . . C51 C 0.1136(3) 0.4635(4) 0.5905(3) 0.0370(12) Uani 1.0 4 d . . . C52 C 0.2199(3) 0.3768(3) 0.4943(3) 0.0263(10) Uani 1.0 4 d . . . C53 C 0.2930(3) 0.3757(3) 0.5029(3) 0.0320(11) Uani 1.0 4 d . . . C54 C 0.3369(3) 0.4240(4) 0.4606(3) 0.0362(12) Uani 1.0 4 d . . . C55 C 0.3093(4) 0.4739(4) 0.4092(3) 0.0445(13) Uani 1.0 4 d . . . C56 C 0.2360(4) 0.4777(5) 0.4003(4) 0.0506(16) Uani 1.0 4 d . . . C57 C 0.1923(3) 0.4293(4) 0.4424(3) 0.0383(12) Uani 1.0 4 d . . . C58 C -0.0531(3) 0.2858(4) 0.4076(3) 0.0328(11) Uani 1.0 4 d . . . C59 C 0.1268(3) 0.0311(3) 0.4069(3) 0.0266(10) Uani 1.0 4 d . . . C60 C 0.1807(3) 0.0488(3) 0.3518(3) 0.0283(10) Uani 1.0 4 d . . . C61 C 0.1850(3) 0.1314(4) 0.3183(3) 0.0379(12) Uani 1.0 4 d . . . C62 C 0.2336(3) 0.1451(5) 0.2688(4) 0.0544(17) Uani 1.0 4 d . . . C63 C 0.2791(3) 0.0730(5) 0.2496(3) 0.0472(15) Uani 1.0 4 d . . . C64 C 0.2721(3) -0.0097(4) 0.2810(3) 0.0416(13) Uani 1.0 4 d . . . C65 C 0.2244(3) -0.0224(4) 0.3326(3) 0.0368(12) Uani 1.0 4 d . . . C66 C 0.0672(3) -0.0334(3) 0.3845(3) 0.0303(11) Uani 1.0 4 d . . . C67 C 0.0504(3) -0.0444(4) 0.3188(3) 0.0323(11) Uani 1.0 4 d . . . C68 C -0.0024(3) -0.1069(4) 0.2993(4) 0.0390(12) Uani 1.0 4 d . . . C69 C -0.0378(3) -0.1578(4) 0.3454(4) 0.0475(15) Uani 1.0 4 d . . . C70 C -0.0222(3) -0.1438(4) 0.4113(4) 0.0491(15) Uani 1.0 4 d . . . C71 C 0.0304(3) -0.0821(4) 0.4316(3) 0.0387(12) Uani 1.0 4 d . . . C72 C 0.1544(3) 0.0538(3) 0.6039(3) 0.0273(10) Uani 1.0 4 d . . . C74 C 0.4565(5) 0.2331(6) 0.1566(4) 0.076(3) Uiso 1.0 4 d . . . C75 C 0.4119(5) 0.2512(6) 0.2138(5) 0.080(3) Uiso 1.0 4 d . . . C76 C 0.3701(8) 0.3314(11) 0.2370(15) 0.225(12) Uiso 1.0 4 d . . . C77 C 0.4305(10) 0.3963(12) 0.2451(10) 0.188(8) Uiso 1.0 4 d . . . C78 C 0.4857(7) 0.3791(9) 0.1938(6) 0.109(4) Uiso 1.0 4 d . . . C79 C 0.4797(8) 0.3235(7) 0.1319(6) 0.118(4) Uiso 1.0 4 d . . . H3 H 0.3716 0.1240 0.5136 0.0289 Uiso 1.0 4 calc R . . H4 H 0.2835 0.1849 0.4351 0.0267 Uiso 1.0 4 calc R . . H8 H 0.3807 -0.1669 0.6597 0.0347 Uiso 1.0 4 calc R . . H10 H 0.3750 0.0595 0.7740 0.0346 Uiso 1.0 4 calc R . . H12 H 0.2824 -0.0718 0.5269 0.0324 Uiso 1.0 4 calc R . . H14 H 0.3272 -0.0696 0.4197 0.0556 Uiso 1.0 4 calc R . . H15 H 0.4185 -0.0625 0.3431 0.0730 Uiso 1.0 4 calc R . . H16 H 0.5349 -0.0778 0.3791 0.0571 Uiso 1.0 4 calc R . . H17 H 0.5567 -0.1075 0.4893 0.0687 Uiso 1.0 4 calc R . . H18 H 0.4673 -0.1063 0.5656 0.0545 Uiso 1.0 4 calc R . . H20 H 0.3941 -0.2635 0.5298 0.0416 Uiso 1.0 4 calc R . . H21 H 0.3585 -0.4145 0.5503 0.0534 Uiso 1.0 4 calc R . . H22 H 0.2451 -0.4455 0.5832 0.0511 Uiso 1.0 4 calc R . . H23 H 0.1670 -0.3251 0.6058 0.0547 Uiso 1.0 4 calc R . . H24 H 0.2018 -0.1740 0.5885 0.0423 Uiso 1.0 4 calc R . . H25A H 0.4636 -0.1381 0.7641 0.0395 Uiso 1.0 4 calc R . . H25B H 0.3878 -0.1673 0.7919 0.0395 Uiso 1.0 4 calc R . . H25C H 0.4247 -0.0754 0.8178 0.0395 Uiso 1.0 4 calc R . . H26 H 0.2596 0.1860 0.6754 0.0318 Uiso 1.0 4 calc R . . H28 H 0.4004 0.2318 0.7889 0.0343 Uiso 1.0 4 calc R . . H29 H 0.3884 0.2547 0.9014 0.0359 Uiso 1.0 4 calc R . . H30 H 0.2768 0.2365 0.9517 0.0450 Uiso 1.0 4 calc R . . H31 H 0.1792 0.2014 0.8869 0.0458 Uiso 1.0 4 calc R . . H32 H 0.1925 0.1714 0.7741 0.0367 Uiso 1.0 4 calc R . . H34 H 0.2889 0.3571 0.6919 0.0360 Uiso 1.0 4 calc R . . H35 H 0.3624 0.4760 0.6580 0.0492 Uiso 1.0 4 calc R . . H36 H 0.4669 0.4444 0.6017 0.0426 Uiso 1.0 4 calc R . . H37 H 0.5044 0.2925 0.5881 0.0400 Uiso 1.0 4 calc R . . H38 H 0.4341 0.1711 0.6319 0.0307 Uiso 1.0 4 calc R . . H41 H 0.0443 0.3566 0.4893 0.0305 Uiso 1.0 4 calc R . . H43 H 0.0086 0.1246 0.3842 0.0303 Uiso 1.0 4 calc R . . H45 H 0.2056 0.2750 0.5638 0.0288 Uiso 1.0 4 calc R . . H47 H 0.1289 0.2589 0.6549 0.0357 Uiso 1.0 4 calc R . . H48 H 0.0611 0.3282 0.7372 0.0442 Uiso 1.0 4 calc R . . H49 H 0.0287 0.4819 0.7294 0.0494 Uiso 1.0 4 calc R . . H50 H 0.0642 0.5657 0.6382 0.0510 Uiso 1.0 4 calc R . . H51 H 0.1265 0.4990 0.5531 0.0444 Uiso 1.0 4 calc R . . H53 H 0.3129 0.3414 0.5382 0.0384 Uiso 1.0 4 calc R . . H54 H 0.3865 0.4227 0.4672 0.0434 Uiso 1.0 4 calc R . . H55 H 0.3397 0.5058 0.3799 0.0534 Uiso 1.0 4 calc R . . H56 H 0.2165 0.5132 0.3655 0.0607 Uiso 1.0 4 calc R . . H57 H 0.1427 0.4317 0.4360 0.0460 Uiso 1.0 4 calc R . . H58A H -0.0925 0.2472 0.4219 0.0394 Uiso 1.0 4 calc R . . H58B H -0.0521 0.2885 0.3593 0.0394 Uiso 1.0 4 calc R . . H58C H -0.0591 0.3478 0.4254 0.0394 Uiso 1.0 4 calc R . . H59 H 0.1525 -0.0011 0.4432 0.0319 Uiso 1.0 4 calc R . . H61 H 0.1536 0.1796 0.3297 0.0454 Uiso 1.0 4 calc R . . H62 H 0.2366 0.2030 0.2475 0.0653 Uiso 1.0 4 calc R . . H63 H 0.3135 0.0817 0.2161 0.0566 Uiso 1.0 4 calc R . . H64 H 0.3005 -0.0598 0.2672 0.0499 Uiso 1.0 4 calc R . . H65 H 0.2218 -0.0799 0.3546 0.0442 Uiso 1.0 4 calc R . . H67 H 0.0746 -0.0095 0.2863 0.0387 Uiso 1.0 4 calc R . . H68 H -0.0134 -0.1137 0.2538 0.0468 Uiso 1.0 4 calc R . . H69 H -0.0721 -0.2016 0.3324 0.0570 Uiso 1.0 4 calc R . . H70 H -0.0479 -0.1769 0.4438 0.0589 Uiso 1.0 4 calc R . . H71 H 0.0405 -0.0740 0.4771 0.0464 Uiso 1.0 4 calc R . . H74A H 0.4296 0.2000 0.1221 0.0915 Uiso 1.0 4 calc R . . H74B H 0.4977 0.1954 0.1694 0.0915 Uiso 1.0 4 calc R . . H75A H 0.4430 0.2372 0.2517 0.0957 Uiso 1.0 4 calc R . . H75B H 0.3769 0.2009 0.2126 0.0957 Uiso 1.0 4 calc R . . H76A H 0.3357 0.3527 0.2035 0.2695 Uiso 1.0 4 calc R . . H76B H 0.3456 0.3190 0.2792 0.2695 Uiso 1.0 4 calc R . . H77A H 0.4132 0.4601 0.2412 0.2253 Uiso 1.0 4 calc R . . H77B H 0.4514 0.3887 0.2896 0.2253 Uiso 1.0 4 calc R . . H78A H 0.5262 0.3525 0.2180 0.1308 Uiso 1.0 4 calc R . . H78B H 0.5012 0.4406 0.1791 0.1308 Uiso 1.0 4 calc R . . H79A H 0.4445 0.3502 0.1014 0.1419 Uiso 1.0 4 calc R . . H79B H 0.5258 0.3190 0.1090 0.1419 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O72 0.044(2) 0.044(2) 0.036(3) -0.0069(17) 0.0139(17) -0.0037(18) O73 0.063(3) 0.049(3) 0.046(3) -0.032(2) 0.009(2) -0.0074(19) N2 0.0307(19) 0.0184(16) 0.023(2) 0.0009(14) 0.0009(16) -0.0062(15) N5 0.0209(17) 0.0222(17) 0.026(2) 0.0013(13) -0.0037(16) 0.0036(15) C1 0.030(2) 0.0226(19) 0.015(3) -0.0034(17) -0.0038(18) -0.0042(16) C3 0.027(2) 0.0187(19) 0.026(3) -0.0004(16) -0.0014(18) 0.0020(17) C4 0.030(3) 0.0158(18) 0.021(3) -0.0041(16) 0.0067(17) -0.0022(16) C6 0.024(2) 0.0151(18) 0.033(3) -0.0009(15) 0.0023(18) 0.0006(17) C7 0.031(3) 0.018(2) 0.041(3) -0.0009(17) -0.006(2) -0.0050(19) C8 0.041(3) 0.0165(18) 0.029(3) 0.0019(17) -0.000(2) 0.0016(18) C9 0.040(3) 0.015(2) 0.039(3) 0.0017(18) 0.001(3) 0.0028(19) C10 0.034(3) 0.024(3) 0.029(3) -0.0015(17) 0.003(2) -0.0046(19) C11 0.026(2) 0.021(2) 0.027(3) 0.0053(16) 0.0055(18) -0.0071(18) C12 0.035(3) 0.019(2) 0.027(3) 0.0046(17) -0.002(2) 0.0008(17) C13 0.047(3) 0.021(2) 0.025(3) -0.0017(19) 0.002(3) -0.0039(18) C14 0.062(4) 0.044(3) 0.032(4) 0.006(3) 0.005(3) -0.003(3) C15 0.102(6) 0.047(4) 0.033(4) 0.022(4) 0.017(4) 0.003(3) C16 0.071(4) 0.040(3) 0.032(3) -0.011(3) 0.019(3) -0.005(3) C17 0.048(4) 0.077(5) 0.047(4) -0.023(4) 0.006(3) -0.020(4) C18 0.046(3) 0.066(4) 0.024(3) -0.010(3) 0.003(3) -0.007(3) C19 0.038(3) 0.028(3) 0.024(3) -0.0048(19) 0.006(2) -0.0053(19) C20 0.044(3) 0.020(2) 0.040(3) 0.003(2) 0.006(3) -0.0025(19) C21 0.056(4) 0.026(3) 0.052(4) 0.000(3) 0.003(3) -0.007(3) C22 0.060(4) 0.026(3) 0.042(4) -0.008(3) 0.006(3) 0.001(3) C23 0.044(3) 0.033(3) 0.059(4) -0.011(3) 0.005(3) 0.006(3) C24 0.037(3) 0.037(3) 0.032(3) -0.003(2) 0.005(2) -0.004(3) C25 0.046(3) 0.025(3) 0.028(3) 0.004(2) -0.008(3) -0.0036(19) C26 0.026(2) 0.0168(19) 0.036(3) 0.0012(16) 0.001(2) -0.0033(18) C27 0.034(3) 0.0147(18) 0.030(3) -0.0005(17) -0.005(2) -0.0032(17) C28 0.033(3) 0.028(3) 0.025(3) 0.0004(18) 0.0014(19) -0.0010(19) C29 0.038(3) 0.026(2) 0.026(3) 0.0015(18) -0.006(2) -0.0050(19) C30 0.047(3) 0.039(3) 0.027(3) 0.008(3) 0.003(3) -0.010(3) C31 0.041(3) 0.043(3) 0.030(3) 0.008(3) 0.011(3) 0.002(3) C32 0.030(3) 0.031(3) 0.031(3) -0.0019(18) -0.001(2) -0.004(2) C33 0.034(3) 0.020(2) 0.028(3) -0.0032(17) 0.002(2) -0.0015(18) C34 0.035(3) 0.024(3) 0.031(3) -0.0005(18) 0.004(2) -0.0007(19) C35 0.051(3) 0.023(3) 0.050(4) 0.004(2) 0.001(3) -0.003(3) C36 0.048(3) 0.028(3) 0.031(3) -0.009(2) -0.003(3) 0.004(2) C37 0.035(3) 0.024(3) 0.041(3) -0.0055(18) -0.001(3) 0.002(2) C38 0.029(3) 0.020(2) 0.028(3) 0.0029(17) 0.0054(19) 0.0010(18) C39 0.023(2) 0.0241(19) 0.014(2) 0.0008(16) 0.0020(16) -0.0006(16) C40 0.0181(18) 0.022(2) 0.030(3) 0.0011(15) 0.0036(18) -0.0023(17) C41 0.028(2) 0.0233(19) 0.025(3) 0.0006(16) -0.0043(19) 0.0016(17) C42 0.028(3) 0.027(2) 0.021(3) 0.0028(17) 0.0045(18) 0.0003(17) C43 0.024(2) 0.027(2) 0.025(3) -0.0022(17) 0.0004(19) -0.0003(18) C44 0.025(2) 0.0233(19) 0.022(3) -0.0040(16) 0.0040(18) -0.0052(17) C45 0.027(2) 0.025(2) 0.021(3) -0.0052(17) -0.0023(18) 0.0012(17) C46 0.031(3) 0.026(3) 0.029(3) -0.0026(17) -0.004(2) -0.0085(19) C47 0.035(3) 0.030(3) 0.024(3) -0.0027(18) -0.003(2) -0.0028(19) C48 0.035(3) 0.039(3) 0.036(3) -0.004(2) 0.005(3) -0.002(3) C49 0.031(3) 0.045(3) 0.048(4) -0.001(3) 0.000(3) -0.013(3) C50 0.040(3) 0.032(3) 0.056(4) 0.007(2) -0.016(3) -0.021(3) C51 0.042(3) 0.029(3) 0.040(3) 0.008(2) -0.015(3) -0.004(2) C52 0.032(3) 0.0161(18) 0.031(3) 0.0007(16) 0.009(2) 0.0035(17) C53 0.034(3) 0.018(2) 0.043(3) -0.0006(17) -0.000(3) 0.0003(19) C54 0.033(3) 0.027(3) 0.048(4) 0.0003(19) 0.007(3) -0.010(3) C55 0.047(3) 0.042(3) 0.045(4) -0.013(3) 0.010(3) -0.000(3) C56 0.048(4) 0.060(4) 0.044(4) -0.008(3) -0.011(3) 0.024(3) C57 0.041(3) 0.036(3) 0.038(3) -0.010(3) -0.009(3) 0.010(3) C58 0.029(3) 0.034(3) 0.036(3) 0.0077(19) -0.004(3) -0.002(2) C59 0.027(3) 0.023(2) 0.030(3) 0.0037(17) 0.0004(19) -0.0043(18) C60 0.022(2) 0.027(2) 0.037(3) -0.0073(17) 0.002(2) -0.0068(19) C61 0.041(3) 0.048(3) 0.025(3) 0.004(3) 0.005(3) 0.007(3) C62 0.039(4) 0.062(4) 0.062(5) 0.003(3) 0.008(3) 0.015(4) C63 0.032(3) 0.078(5) 0.031(4) -0.001(3) 0.010(3) -0.002(3) C64 0.031(3) 0.051(4) 0.043(4) 0.003(3) -0.001(3) -0.019(3) C65 0.028(3) 0.028(3) 0.055(4) 0.0017(19) 0.003(3) -0.011(3) C66 0.030(3) 0.0164(19) 0.045(3) 0.0054(16) 0.005(2) -0.0068(19) C67 0.030(3) 0.027(3) 0.039(3) -0.0040(19) -0.001(2) -0.007(2) C68 0.034(3) 0.039(3) 0.044(4) -0.002(2) 0.000(3) -0.015(3) C69 0.032(3) 0.037(3) 0.073(5) -0.008(3) 0.007(3) -0.014(3) C70 0.037(3) 0.050(4) 0.061(5) -0.015(3) 0.014(3) -0.000(3) C71 0.029(3) 0.053(3) 0.034(3) -0.009(3) 0.002(3) -0.006(3) C72 0.034(3) 0.024(2) 0.024(3) -0.0015(18) -0.002(2) 0.0048(19) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O72 C72 1.211(7) yes . . O73 C72 1.244(7) yes . . N2 C1 1.358(6) yes . . N2 C3 1.385(6) yes . . N2 C6 1.435(6) yes . . N5 C1 1.319(6) yes . . N5 C4 1.394(6) yes . . N5 C39 1.450(6) yes . . C1 C72 1.572(7) yes . . C3 C4 1.343(7) yes . . C6 C7 1.412(6) yes . . C6 C11 1.407(7) yes . . C7 C8 1.402(7) yes . . C7 C12 1.514(7) yes . . C8 C9 1.385(7) yes . . C9 C10 1.409(7) yes . . C9 C25 1.487(8) yes . . C10 C11 1.367(7) yes . . C11 C26 1.542(6) yes . . C12 C13 1.521(7) yes . . C12 C19 1.525(7) yes . . C13 C14 1.367(8) yes . . C13 C18 1.405(8) yes . . C14 C15 1.392(11) yes . . C15 C16 1.370(12) yes . . C16 C17 1.365(10) yes . . C17 C18 1.363(9) yes . . C19 C20 1.388(7) yes . . C19 C24 1.399(8) yes . . C20 C21 1.398(7) yes . . C21 C22 1.350(9) yes . . C22 C23 1.393(8) yes . . C23 C24 1.383(8) yes . . C26 C27 1.520(8) yes . . C26 C33 1.523(7) yes . . C27 C28 1.398(7) yes . . C27 C32 1.393(7) yes . . C28 C29 1.375(8) yes . . C29 C30 1.404(8) yes . . C30 C31 1.377(8) yes . . C31 C32 1.396(8) yes . . C33 C34 1.401(6) yes . . C33 C38 1.387(7) yes . . C34 C35 1.388(7) yes . . C35 C36 1.386(8) yes . . C36 C37 1.390(7) yes . . C37 C38 1.432(7) yes . . C39 C40 1.386(6) yes . . C39 C44 1.393(6) yes . . C40 C41 1.422(7) yes . . C40 C45 1.526(7) yes . . C41 C42 1.416(7) yes . . C42 C43 1.394(7) yes . . C42 C58 1.498(7) yes . . C43 C44 1.389(7) yes . . C44 C59 1.520(7) yes . . C45 C46 1.523(7) yes . . C45 C52 1.545(7) yes . . C46 C47 1.384(7) yes . . C46 C51 1.418(7) yes . . C47 C48 1.395(8) yes . . C48 C49 1.379(8) yes . . C49 C50 1.369(9) yes . . C50 C51 1.369(9) yes . . C52 C53 1.397(7) yes . . C52 C57 1.403(8) yes . . C53 C54 1.387(8) yes . . C54 C55 1.374(9) yes . . C55 C56 1.401(9) yes . . C56 C57 1.382(9) yes . . C59 C60 1.536(7) yes . . C59 C66 1.538(7) yes . . C60 C61 1.386(8) yes . . C60 C65 1.383(7) yes . . C61 C62 1.376(9) yes . . C62 C63 1.415(10) yes . . C63 C64 1.371(10) yes . . C64 C65 1.395(8) yes . . C66 C67 1.379(8) yes . . C66 C71 1.378(8) yes . . C67 C68 1.409(8) yes . . C68 C69 1.370(9) yes . . C69 C70 1.381(11) yes . . C70 C71 1.406(9) yes . . C74 C75 1.458(13) yes . . C74 C79 1.479(13) yes . . C75 C76 1.49(2) yes . . C76 C77 1.50(3) yes . . C77 C78 1.50(3) yes . . C78 C79 1.498(16) yes . . C3 H3 0.950 no . . C4 H4 0.950 no . . C8 H8 0.950 no . . C10 H10 0.950 no . . C12 H12 1.000 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . C26 H26 1.000 no . . C28 H28 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C31 H31 0.950 no . . C32 H32 0.950 no . . C34 H34 0.950 no . . C35 H35 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C41 H41 0.950 no . . C43 H43 0.950 no . . C45 H45 1.000 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C49 H49 0.950 no . . C50 H50 0.950 no . . C51 H51 0.950 no . . C53 H53 0.950 no . . C54 H54 0.950 no . . C55 H55 0.950 no . . C56 H56 0.950 no . . C57 H57 0.950 no . . C58 H58A 0.980 no . . C58 H58B 0.980 no . . C58 H58C 0.980 no . . C59 H59 1.000 no . . C61 H61 0.950 no . . C62 H62 0.950 no . . C63 H63 0.950 no . . C64 H64 0.950 no . . C65 H65 0.950 no . . C67 H67 0.950 no . . C68 H68 0.950 no . . C69 H69 0.950 no . . C70 H70 0.950 no . . C71 H71 0.950 no . . C74 H74A 0.990 no . . C74 H74B 0.990 no . . C75 H75A 0.990 no . . C75 H75B 0.990 no . . C76 H76A 0.990 no . . C76 H76B 0.990 no . . C77 H77A 0.990 no . . C77 H77B 0.990 no . . C78 H78A 0.990 no . . C78 H78B 0.990 no . . C79 H79A 0.990 no . . C79 H79B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 N2 C3 108.2(4) yes . . . C1 N2 C6 126.5(4) yes . . . C3 N2 C6 125.0(4) yes . . . C1 N5 C4 109.5(4) yes . . . C1 N5 C39 124.3(4) yes . . . C4 N5 C39 125.1(4) yes . . . N2 C1 N5 107.9(4) yes . . . N2 C1 C72 125.3(4) yes . . . N5 C1 C72 126.7(4) yes . . . N2 C3 C4 107.6(4) yes . . . N5 C4 C3 106.8(4) yes . . . N2 C6 C7 116.9(5) yes . . . N2 C6 C11 120.9(4) yes . . . C7 C6 C11 122.2(5) yes . . . C6 C7 C8 117.2(5) yes . . . C6 C7 C12 122.0(5) yes . . . C8 C7 C12 120.8(4) yes . . . C7 C8 C9 122.1(4) yes . . . C8 C9 C10 118.0(5) yes . . . C8 C9 C25 120.3(4) yes . . . C10 C9 C25 121.7(5) yes . . . C9 C10 C11 122.9(5) yes . . . C6 C11 C10 117.6(4) yes . . . C6 C11 C26 120.3(4) yes . . . C10 C11 C26 122.0(5) yes . . . C7 C12 C13 113.1(4) yes . . . C7 C12 C19 110.0(4) yes . . . C13 C12 C19 113.3(4) yes . . . C12 C13 C14 120.8(5) yes . . . C12 C13 C18 123.2(5) yes . . . C14 C13 C18 115.9(6) yes . . . C13 C14 C15 123.3(7) yes . . . C14 C15 C16 119.0(7) yes . . . C15 C16 C17 119.0(7) yes . . . C16 C17 C18 121.7(7) yes . . . C13 C18 C17 121.0(6) yes . . . C12 C19 C20 122.4(5) yes . . . C12 C19 C24 119.1(5) yes . . . C20 C19 C24 118.5(5) yes . . . C19 C20 C21 120.3(5) yes . . . C20 C21 C22 120.6(6) yes . . . C21 C22 C23 120.0(5) yes . . . C22 C23 C24 120.1(6) yes . . . C19 C24 C23 120.3(5) yes . . . C11 C26 C27 110.4(4) yes . . . C11 C26 C33 115.3(4) yes . . . C27 C26 C33 109.4(4) yes . . . C26 C27 C28 121.0(5) yes . . . C26 C27 C32 120.6(5) yes . . . C28 C27 C32 118.4(5) yes . . . C27 C28 C29 121.6(5) yes . . . C28 C29 C30 119.6(5) yes . . . C29 C30 C31 119.5(5) yes . . . C30 C31 C32 120.7(5) yes . . . C27 C32 C31 120.3(5) yes . . . C26 C33 C34 117.0(5) yes . . . C26 C33 C38 123.8(4) yes . . . C34 C33 C38 119.2(5) yes . . . C33 C34 C35 120.7(5) yes . . . C34 C35 C36 120.5(5) yes . . . C35 C36 C37 120.3(5) yes . . . C36 C37 C38 119.1(5) yes . . . C33 C38 C37 120.2(4) yes . . . N5 C39 C40 117.5(4) yes . . . N5 C39 C44 119.2(4) yes . . . C40 C39 C44 123.3(4) yes . . . C39 C40 C41 117.5(4) yes . . . C39 C40 C45 121.8(4) yes . . . C41 C40 C45 120.5(4) yes . . . C40 C41 C42 120.8(4) yes . . . C41 C42 C43 118.0(4) yes . . . C41 C42 C58 120.5(4) yes . . . C43 C42 C58 121.5(5) yes . . . C42 C43 C44 122.6(5) yes . . . C39 C44 C43 117.7(4) yes . . . C39 C44 C59 121.3(4) yes . . . C43 C44 C59 120.5(4) yes . . . C40 C45 C46 111.1(4) yes . . . C40 C45 C52 108.9(4) yes . . . C46 C45 C52 116.7(4) yes . . . C45 C46 C47 117.2(4) yes . . . C45 C46 C51 124.4(5) yes . . . C47 C46 C51 118.4(5) yes . . . C46 C47 C48 119.8(5) yes . . . C47 C48 C49 121.4(6) yes . . . C48 C49 C50 118.4(6) yes . . . C49 C50 C51 122.2(5) yes . . . C46 C51 C50 119.8(5) yes . . . C45 C52 C53 119.0(5) yes . . . C45 C52 C57 122.9(5) yes . . . C53 C52 C57 118.1(5) yes . . . C52 C53 C54 120.7(5) yes . . . C53 C54 C55 120.6(5) yes . . . C54 C55 C56 119.7(6) yes . . . C55 C56 C57 119.6(6) yes . . . C52 C57 C56 121.2(6) yes . . . C44 C59 C60 110.7(4) yes . . . C44 C59 C66 113.4(4) yes . . . C60 C59 C66 112.2(5) yes . . . C59 C60 C61 122.7(5) yes . . . C59 C60 C65 118.4(5) yes . . . C61 C60 C65 118.8(5) yes . . . C60 C61 C62 121.5(6) yes . . . C61 C62 C63 120.0(7) yes . . . C62 C63 C64 117.9(6) yes . . . C63 C64 C65 121.9(6) yes . . . C60 C65 C64 119.8(5) yes . . . C59 C66 C67 121.7(5) yes . . . C59 C66 C71 118.9(5) yes . . . C67 C66 C71 119.4(5) yes . . . C66 C67 C68 120.7(5) yes . . . C67 C68 C69 120.5(6) yes . . . C68 C69 C70 118.3(6) yes . . . C69 C70 C71 121.9(6) yes . . . C66 C71 C70 119.2(6) yes . . . O72 C72 O73 133.8(5) yes . . . O72 C72 C1 115.2(4) yes . . . O73 C72 C1 111.0(5) yes . . . C75 C74 C79 106.2(8) yes . . . C74 C75 C76 134.6(12) yes . . . C75 C76 C77 97.2(12) yes . . . C76 C77 C78 110.6(16) yes . . . C77 C78 C79 128.3(13) yes . . . C74 C79 C78 102.9(9) yes . . . N2 C3 H3 126.184 no . . . C4 C3 H3 126.198 no . . . N5 C4 H4 126.593 no . . . C3 C4 H4 126.611 no . . . C7 C8 H8 118.933 no . . . C9 C8 H8 118.939 no . . . C9 C10 H10 118.544 no . . . C11 C10 H10 118.532 no . . . C7 C12 H12 106.674 no . . . C13 C12 H12 106.686 no . . . C19 C12 H12 106.676 no . . . C13 C14 H14 118.345 no . . . C15 C14 H14 118.373 no . . . C14 C15 H15 120.515 no . . . C16 C15 H15 120.523 no . . . C15 C16 H16 120.478 no . . . C17 C16 H16 120.488 no . . . C16 C17 H17 119.169 no . . . C18 C17 H17 119.177 no . . . C13 C18 H18 119.483 no . . . C17 C18 H18 119.496 no . . . C19 C20 H20 119.835 no . . . C21 C20 H20 119.816 no . . . C20 C21 H21 119.689 no . . . C22 C21 H21 119.681 no . . . C21 C22 H22 120.006 no . . . C23 C22 H22 120.001 no . . . C22 C23 H23 119.938 no . . . C24 C23 H23 119.937 no . . . C19 C24 H24 119.844 no . . . C23 C24 H24 119.833 no . . . C9 C25 H25A 109.463 no . . . C9 C25 H25B 109.465 no . . . C9 C25 H25C 109.475 no . . . H25A C25 H25B 109.468 no . . . H25A C25 H25C 109.478 no . . . H25B C25 H25C 109.478 no . . . C11 C26 H26 107.137 no . . . C27 C26 H26 107.141 no . . . C33 C26 H26 107.131 no . . . C27 C28 H28 119.211 no . . . C29 C28 H28 119.225 no . . . C28 C29 H29 120.192 no . . . C30 C29 H29 120.206 no . . . C29 C30 H30 120.271 no . . . C31 C30 H30 120.251 no . . . C30 C31 H31 119.665 no . . . C32 C31 H31 119.657 no . . . C27 C32 H32 119.873 no . . . C31 C32 H32 119.868 no . . . C33 C34 H34 119.664 no . . . C35 C34 H34 119.669 no . . . C34 C35 H35 119.760 no . . . C36 C35 H35 119.782 no . . . C35 C36 H36 119.860 no . . . C37 C36 H36 119.857 no . . . C36 C37 H37 120.476 no . . . C38 C37 H37 120.472 no . . . C33 C38 H38 119.871 no . . . C37 C38 H38 119.880 no . . . C40 C41 H41 119.594 no . . . C42 C41 H41 119.589 no . . . C42 C43 H43 118.695 no . . . C44 C43 H43 118.684 no . . . C40 C45 H45 106.507 no . . . C46 C45 H45 106.501 no . . . C52 C45 H45 106.509 no . . . C46 C47 H47 120.080 no . . . C48 C47 H47 120.076 no . . . C47 C48 H48 119.313 no . . . C49 C48 H48 119.300 no . . . C48 C49 H49 120.818 no . . . C50 C49 H49 120.822 no . . . C49 C50 H50 118.910 no . . . C51 C50 H50 118.911 no . . . C46 C51 H51 120.107 no . . . C50 C51 H51 120.114 no . . . C52 C53 H53 119.651 no . . . C54 C53 H53 119.639 no . . . C53 C54 H54 119.683 no . . . C55 C54 H54 119.679 no . . . C54 C55 H55 120.124 no . . . C56 C55 H55 120.133 no . . . C55 C56 H56 120.195 no . . . C57 C56 H56 120.198 no . . . C52 C57 H57 119.398 no . . . C56 C57 H57 119.388 no . . . C42 C58 H58A 109.466 no . . . C42 C58 H58B 109.463 no . . . C42 C58 H58C 109.463 no . . . H58A C58 H58B 109.477 no . . . H58A C58 H58C 109.481 no . . . H58B C58 H58C 109.478 no . . . C44 C59 H59 106.704 no . . . C60 C59 H59 106.699 no . . . C66 C59 H59 106.709 no . . . C60 C61 H61 119.265 no . . . C62 C61 H61 119.258 no . . . C61 C62 H62 120.017 no . . . C63 C62 H62 120.013 no . . . C62 C63 H63 121.037 no . . . C64 C63 H63 121.027 no . . . C63 C64 H64 119.075 no . . . C65 C64 H64 119.062 no . . . C60 C65 H65 120.077 no . . . C64 C65 H65 120.085 no . . . C66 C67 H67 119.661 no . . . C68 C67 H67 119.650 no . . . C67 C68 H68 119.758 no . . . C69 C68 H68 119.764 no . . . C68 C69 H69 120.830 no . . . C70 C69 H69 120.838 no . . . C69 C70 H70 119.060 no . . . C71 C70 H70 119.052 no . . . C66 C71 H71 120.419 no . . . C70 C71 H71 120.415 no . . . C75 C74 H74A 110.496 no . . . C75 C74 H74B 110.490 no . . . C79 C74 H74A 110.497 no . . . C79 C74 H74B 110.503 no . . . H74A C74 H74B 108.670 no . . . C74 C75 H75A 103.533 no . . . C74 C75 H75B 103.533 no . . . C76 C75 H75A 103.532 no . . . C76 C75 H75B 103.518 no . . . H75A C75 H75B 105.280 no . . . C75 C76 H76A 112.332 no . . . C75 C76 H76B 112.334 no . . . C77 C76 H76A 112.320 no . . . C77 C76 H76B 112.312 no . . . H76A C76 H76B 109.906 no . . . C76 C77 H77A 109.525 no . . . C76 C77 H77B 109.522 no . . . C78 C77 H77A 109.515 no . . . C78 C77 H77B 109.510 no . . . H77A C77 H77B 108.097 no . . . C77 C78 H78A 105.234 no . . . C77 C78 H78B 105.226 no . . . C79 C78 H78A 105.222 no . . . C79 C78 H78B 105.218 no . . . H78A C78 H78B 105.939 no . . . C74 C79 H79A 111.194 no . . . C74 C79 H79B 111.197 no . . . C78 C79 H79A 111.187 no . . . C78 C79 H79B 111.187 no . . . H79A C79 H79B 109.122 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 N2 C3 C4 1.1(5) no . . . . C3 N2 C1 N5 -1.0(5) no . . . . C3 N2 C1 C72 176.3(4) no . . . . C1 N2 C6 C7 93.1(5) no . . . . C1 N2 C6 C11 -89.2(5) no . . . . C6 N2 C1 N5 -174.8(4) no . . . . C6 N2 C1 C72 2.4(7) no . . . . C3 N2 C6 C7 -79.8(5) no . . . . C3 N2 C6 C11 98.0(5) no . . . . C6 N2 C3 C4 175.0(4) no . . . . C1 N5 C4 C3 0.2(5) no . . . . C4 N5 C1 N2 0.5(5) no . . . . C4 N5 C1 C72 -176.7(4) no . . . . C1 N5 C39 C40 85.0(5) no . . . . C1 N5 C39 C44 -95.7(5) no . . . . C39 N5 C1 N2 -167.7(4) no . . . . C39 N5 C1 C72 15.1(7) no . . . . C4 N5 C39 C40 -81.3(5) no . . . . C4 N5 C39 C44 97.9(5) no . . . . C39 N5 C4 C3 168.2(4) no . . . . N2 C1 C72 O72 71.7(6) no . . . . N2 C1 C72 O73 -108.6(5) no . . . . N5 C1 C72 O72 -111.6(5) no . . . . N5 C1 C72 O73 68.1(6) no . . . . N2 C3 C4 N5 -0.7(5) no . . . . N2 C6 C7 C8 178.5(4) no . . . . N2 C6 C7 C12 0.5(6) no . . . . N2 C6 C11 C10 -177.0(4) no . . . . N2 C6 C11 C26 4.6(6) no . . . . C7 C6 C11 C10 0.6(7) no . . . . C7 C6 C11 C26 -177.8(4) no . . . . C11 C6 C7 C8 0.8(7) no . . . . C11 C6 C7 C12 -177.3(4) no . . . . C6 C7 C8 C9 -1.2(7) no . . . . C6 C7 C12 C13 88.9(5) no . . . . C6 C7 C12 C19 -143.3(4) no . . . . C8 C7 C12 C13 -89.1(5) no . . . . C8 C7 C12 C19 38.7(6) no . . . . C12 C7 C8 C9 176.9(4) no . . . . C7 C8 C9 C10 0.2(7) no . . . . C7 C8 C9 C25 -180.0(4) no . . . . C8 C9 C10 C11 1.3(7) no . . . . C25 C9 C10 C11 -178.5(5) no . . . . C9 C10 C11 C6 -1.7(7) no . . . . C9 C10 C11 C26 176.7(4) no . . . . C6 C11 C26 C27 155.5(4) no . . . . C6 C11 C26 C33 -80.0(5) no . . . . C10 C11 C26 C27 -22.9(6) no . . . . C10 C11 C26 C33 101.7(5) no . . . . C7 C12 C13 C14 -140.8(4) no . . . . C7 C12 C13 C18 41.7(6) no . . . . C7 C12 C19 C20 -106.0(5) no . . . . C7 C12 C19 C24 74.5(5) no . . . . C13 C12 C19 C20 21.6(7) no . . . . C13 C12 C19 C24 -157.8(4) no . . . . C19 C12 C13 C14 93.2(5) no . . . . C19 C12 C13 C18 -84.3(5) no . . . . C12 C13 C14 C15 -175.7(4) no . . . . C12 C13 C18 C17 173.7(5) no . . . . C14 C13 C18 C17 -3.9(8) no . . . . C18 C13 C14 C15 2.0(8) no . . . . C13 C14 C15 C16 -0.7(9) no . . . . C14 C15 C16 C17 1.2(9) no . . . . C15 C16 C17 C18 -3.2(10) no . . . . C16 C17 C18 C13 4.6(11) no . . . . C12 C19 C20 C21 179.0(4) no . . . . C12 C19 C24 C23 -179.9(4) no . . . . C20 C19 C24 C23 0.6(8) no . . . . C24 C19 C20 C21 -1.5(8) no . . . . C19 C20 C21 C22 2.6(9) no . . . . C20 C21 C22 C23 -2.7(10) no . . . . C21 C22 C23 C24 1.7(10) no . . . . C22 C23 C24 C19 -0.7(9) no . . . . C11 C26 C27 C28 84.7(5) no . . . . C11 C26 C27 C32 -93.8(5) no . . . . C11 C26 C33 C34 177.2(4) no . . . . C11 C26 C33 C38 -5.8(7) no . . . . C27 C26 C33 C34 -57.7(5) no . . . . C27 C26 C33 C38 119.3(5) no . . . . C33 C26 C27 C28 -43.1(5) no . . . . C33 C26 C27 C32 138.3(4) no . . . . C26 C27 C28 C29 -177.5(4) no . . . . C26 C27 C32 C31 179.1(4) no . . . . C28 C27 C32 C31 0.5(7) no . . . . C32 C27 C28 C29 1.2(7) no . . . . C27 C28 C29 C30 -0.8(7) no . . . . C28 C29 C30 C31 -1.2(7) no . . . . C29 C30 C31 C32 2.8(8) no . . . . C30 C31 C32 C27 -2.4(8) no . . . . C26 C33 C34 C35 175.1(4) no . . . . C26 C33 C38 C37 -178.1(4) no . . . . C34 C33 C38 C37 -1.2(7) no . . . . C38 C33 C34 C35 -2.0(8) no . . . . C33 C34 C35 C36 4.2(9) no . . . . C34 C35 C36 C37 -3.1(9) no . . . . C35 C36 C37 C38 -0.1(8) no . . . . C36 C37 C38 C33 2.2(8) no . . . . N5 C39 C40 C41 -179.9(4) no . . . . N5 C39 C40 C45 5.0(6) no . . . . N5 C39 C44 C43 -179.8(4) no . . . . N5 C39 C44 C59 -7.5(6) no . . . . C40 C39 C44 C43 -0.6(7) no . . . . C40 C39 C44 C59 171.7(4) no . . . . C44 C39 C40 C41 0.9(7) no . . . . C44 C39 C40 C45 -174.2(4) no . . . . C39 C40 C41 C42 -0.5(7) no . . . . C39 C40 C45 C46 -139.5(4) no . . . . C39 C40 C45 C52 90.6(5) no . . . . C41 C40 C45 C46 45.5(6) no . . . . C41 C40 C45 C52 -84.4(5) no . . . . C45 C40 C41 C42 174.6(4) no . . . . C40 C41 C42 C43 -0.0(7) no . . . . C40 C41 C42 C58 -179.5(4) no . . . . C41 C42 C43 C44 0.4(7) no . . . . C58 C42 C43 C44 179.8(4) no . . . . C42 C43 C44 C39 -0.1(7) no . . . . C42 C43 C44 C59 -172.4(4) no . . . . C39 C44 C59 C60 -75.6(6) no . . . . C39 C44 C59 C66 157.3(4) no . . . . C43 C44 C59 C60 96.4(5) no . . . . C43 C44 C59 C66 -30.6(6) no . . . . C40 C45 C46 C47 79.2(5) no . . . . C40 C45 C46 C51 -100.8(5) no . . . . C40 C45 C52 C53 -128.9(4) no . . . . C40 C45 C52 C57 49.4(5) no . . . . C46 C45 C52 C53 104.3(5) no . . . . C46 C45 C52 C57 -77.3(6) no . . . . C52 C45 C46 C47 -155.1(4) no . . . . C52 C45 C46 C51 24.9(7) no . . . . C45 C46 C47 C48 -177.1(4) no . . . . C45 C46 C51 C50 178.6(4) no . . . . C47 C46 C51 C50 -1.3(7) no . . . . C51 C46 C47 C48 2.9(7) no . . . . C46 C47 C48 C49 -2.3(8) no . . . . C47 C48 C49 C50 0.0(8) no . . . . C48 C49 C50 C51 1.6(8) no . . . . C49 C50 C51 C46 -1.0(9) no . . . . C45 C52 C53 C54 177.3(4) no . . . . C45 C52 C57 C56 -177.4(4) no . . . . C53 C52 C57 C56 0.9(7) no . . . . C57 C52 C53 C54 -1.0(7) no . . . . C52 C53 C54 C55 -0.1(8) no . . . . C53 C54 C55 C56 1.4(8) no . . . . C54 C55 C56 C57 -1.5(9) no . . . . C55 C56 C57 C52 0.3(9) no . . . . C44 C59 C60 C61 -20.8(6) no . . . . C44 C59 C60 C65 162.6(4) no . . . . C44 C59 C66 C67 103.6(5) no . . . . C44 C59 C66 C71 -77.2(5) no . . . . C60 C59 C66 C67 -22.7(6) no . . . . C60 C59 C66 C71 156.5(4) no . . . . C66 C59 C60 C61 106.9(5) no . . . . C66 C59 C60 C65 -69.7(5) no . . . . C59 C60 C61 C62 -179.6(4) no . . . . C59 C60 C65 C64 177.6(4) no . . . . C61 C60 C65 C64 0.8(8) no . . . . C65 C60 C61 C62 -3.0(8) no . . . . C60 C61 C62 C63 2.1(9) no . . . . C61 C62 C63 C64 1.0(9) no . . . . C62 C63 C64 C65 -3.2(9) no . . . . C63 C64 C65 C60 2.4(9) no . . . . C59 C66 C67 C68 177.2(4) no . . . . C59 C66 C71 C70 -177.6(4) no . . . . C67 C66 C71 C70 1.7(7) no . . . . C71 C66 C67 C68 -2.0(7) no . . . . C66 C67 C68 C69 -0.1(8) no . . . . C67 C68 C69 C70 2.3(8) no . . . . C68 C69 C70 C71 -2.6(9) no . . . . C69 C70 C71 C66 0.6(9) no . . . . C75 C74 C79 C78 33.4(11) no . . . . C79 C74 C75 C76 22.5(14) no . . . . C74 C75 C76 C77 -62(3) no . . . . C75 C76 C77 C78 34(2) no . . . . C76 C77 C78 C79 14(3) no . . . . C77 C78 C79 C74 -55.7(17) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O72 N2 3.150(6) no . . O72 N5 3.383(6) no . . O72 C6 3.405(6) no . . O72 C11 3.556(6) no . . O72 C26 3.397(6) no . . O72 C47 3.376(6) no . . O73 N2 3.355(6) no . . O73 N5 3.070(6) no . . O73 C39 3.379(6) no . . O73 C44 3.495(7) no . . O73 C59 3.504(7) no . . O73 C71 3.592(8) no . . N2 C12 2.864(6) no . . N2 C13 3.497(6) no . . N2 C26 2.926(7) no . . N2 C33 3.387(6) no . . N2 C38 3.583(6) no . . N2 C39 3.557(6) no . . N5 C6 3.556(6) no . . N5 C45 2.862(6) no . . N5 C52 3.536(6) no . . N5 C59 2.894(6) no . . N5 C60 3.335(7) no . . C1 C7 3.352(7) no . . C1 C11 3.377(7) no . . C1 C12 3.529(6) no . . C1 C26 3.520(7) no . . C1 C40 3.239(6) no . . C1 C44 3.342(7) no . . C1 C45 3.413(6) no . . C3 C7 3.256(7) no . . C3 C11 3.441(7) no . . C3 C12 3.335(6) no . . C3 C13 3.364(7) no . . C3 C14 3.505(8) no . . C3 C33 3.599(7) no . . C3 C38 3.413(7) no . . C3 C39 3.590(6) no . . C4 C6 3.585(7) no . . C4 C40 3.279(6) no . . C4 C44 3.427(7) no . . C4 C45 3.334(6) no . . C4 C52 3.424(6) no . . C4 C53 3.295(6) no . . C4 C60 3.435(7) no . . C6 C9 2.785(7) no . . C6 C13 3.391(7) no . . C6 C33 3.349(6) no . . C6 C38 3.475(6) no . . C6 C72 3.124(7) no . . C7 C10 2.792(8) no . . C7 C18 3.032(8) no . . C7 C20 3.475(7) no . . C7 C24 3.163(7) no . . C8 C11 2.802(6) no . . C8 C13 3.369(7) no . . C8 C18 3.389(8) no . . C8 C19 2.896(7) no . . C8 C20 3.503(7) no . . C8 C24 3.528(8) no . . C10 C27 2.856(7) no . . C10 C28 3.222(7) no . . C10 C33 3.520(7) no . . C11 C28 3.307(7) no . . C11 C32 3.379(7) no . . C11 C38 2.964(6) no . . C13 C16 2.805(9) no . . C13 C20 2.917(7) no . . C14 C17 2.706(10) no . . C14 C19 3.391(8) no . . C15 C18 2.746(10) no . . C18 C19 3.374(8) no . . C18 C20 3.327(8) no . . C19 C22 2.788(7) no . . C20 C23 2.759(9) no . . C21 C24 2.762(8) no . . C27 C30 2.801(8) no . . C27 C34 2.966(7) no . . C27 C38 3.582(7) no . . C28 C31 2.761(8) no . . C28 C33 2.921(7) no . . C28 C34 3.293(7) no . . C29 C32 2.780(7) no . . C33 C36 2.806(7) no . . C34 C37 2.791(8) no . . C34 C53 3.549(8) no . . C35 C38 2.785(7) no . . C35 C53 3.429(9) no . . C39 C42 2.788(6) no . . C39 C52 3.341(6) no . . C39 C60 3.224(7) no . . C39 C61 3.397(7) no . . C39 C72 3.092(7) no . . C40 C43 2.800(7) no . . C40 C47 3.193(7) no . . C40 C51 3.503(7) no . . C40 C57 3.018(7) no . . C41 C44 2.809(6) no . . C41 C46 2.983(7) no . . C41 C51 3.522(8) no . . C41 C52 3.294(7) no . . C41 C57 3.257(7) no . . C43 C60 3.397(7) no . . C43 C61 3.421(8) no . . C43 C66 2.926(7) no . . C43 C67 3.545(7) no . . C43 C71 3.543(8) no . . C44 C61 2.871(8) no . . C44 C67 3.509(7) no . . C44 C71 3.247(7) no . . C46 C49 2.803(8) no . . C46 C53 3.552(7) no . . C46 C57 3.389(8) no . . C47 C50 2.756(7) no . . C48 C51 2.754(8) no . . C51 C52 3.076(8) no . . C51 C57 3.389(8) no . . C52 C55 2.801(8) no . . C53 C56 2.776(9) no . . C54 C57 2.765(8) no . . C60 C63 2.807(8) no . . C60 C67 2.898(7) no . . C61 C64 2.745(8) no . . C61 C66 3.545(8) no . . C62 C65 2.772(9) no . . C65 C66 3.163(7) no . . C65 C67 3.325(7) no . . C66 C69 2.808(8) no . . C67 C70 2.740(9) no . . C68 C71 2.775(9) no . . C74 C77 3.02(2) no . . C75 C78 2.366(16) no . . C76 C79 2.98(3) no . . O73 C78 3.533(13) no . 2_545 O73 C79 3.300(13) no . 2_545 C3 C58 3.534(7) no . 3_555 C22 C51 3.566(8) no . 1_545 C23 C74 3.548(11) no . 2_545 C23 C75 3.570(11) no . 2_545 C31 C55 3.546(8) no . 2_545 C31 C56 3.475(9) no . 2_545 C37 C47 3.535(7) no . 3_555 C38 C48 3.523(7) no . 3_555 C47 C37 3.535(7) no . 3_455 C48 C38 3.523(7) no . 3_455 C50 C74 3.435(10) no . 2_555 C51 C22 3.566(8) no . 1_565 C55 C31 3.546(8) no . 2_554 C56 C31 3.475(9) no . 2_554 C58 C3 3.534(7) no . 3_455 C67 C77 3.472(19) no . 3_455 C68 C77 3.502(18) no . 3_455 C74 C23 3.548(11) no . 2_554 C74 C50 3.435(10) no . 2_544 C75 C23 3.570(11) no . 2_554 C77 C67 3.472(19) no . 3_555 C77 C68 3.502(18) no . 3_555 C78 O73 3.533(13) no . 2_554 C79 O73 3.300(13) no . 2_554 O72 H26 2.5693 no . . O72 H32 2.7937 no . . O72 H45 3.4309 no . . O72 H47 2.4370 no . . O73 H12 3.2768 no . . O73 H24 2.7869 no . . O73 H59 2.7677 no . . O73 H71 2.7287 no . . N2 H4 3.1238 no . . N2 H12 2.4412 no . . N2 H26 2.6344 no . . N2 H38 3.3323 no . . N2 H45 3.1776 no . . N5 H3 3.1204 no . . N5 H12 3.3769 no . . N5 H45 2.3925 no . . N5 H59 2.5446 no . . C1 H3 3.1381 no . . C1 H4 3.1277 no . . C1 H12 2.7943 no . . C1 H26 2.8529 no . . C1 H45 2.6704 no . . C1 H47 3.5120 no . . C1 H59 2.9625 no . . C3 H12 2.9255 no . . C3 H14 3.4362 no . . C3 H26 3.5194 no . . C3 H38 3.2155 no . . C3 H45 3.2717 no . . C3 H53 3.2369 no . . C4 H12 3.4659 no . . C4 H45 2.8224 no . . C4 H53 3.0978 no . . C4 H59 3.2988 no . . C6 H3 2.8008 no . . C6 H8 3.2623 no . . C6 H10 3.2315 no . . C6 H12 2.6120 no . . C6 H26 2.6605 no . . C6 H38 2.9800 no . . C7 H3 3.3999 no . . C7 H18 2.7692 no . . C7 H24 3.1002 no . . C8 H10 3.2474 no . . C8 H12 3.2841 no . . C8 H18 2.7613 no . . C8 H25A 2.7337 no . . C8 H25B 2.7417 no . . C8 H25C 3.2876 no . . C10 H8 3.2536 no . . C10 H25A 3.1547 no . . C10 H25B 3.1455 no . . C10 H25C 2.5692 no . . C10 H26 3.2399 no . . C10 H28 3.2265 no . . C10 H38 3.1987 no . . C11 H28 3.3292 no . . C11 H32 3.4510 no . . C11 H38 2.6064 no . . C12 H3 3.5068 no . . C12 H8 2.6786 no . . C12 H14 2.6406 no . . C12 H18 2.7444 no . . C12 H20 2.7168 no . . C12 H24 2.6619 no . . C13 H3 3.1747 no . . C13 H8 3.4079 no . . C13 H15 3.2755 no . . C13 H17 3.2606 no . . C13 H20 2.5775 no . . C14 H3 3.3424 no . . C14 H12 2.5557 no . . C14 H16 3.2441 no . . C14 H18 3.2127 no . . C14 H20 3.3549 no . . C14 H65 3.3147 no . . C15 H17 3.2122 no . . C15 H64 3.4592 no . . C16 H14 3.2281 no . . C16 H18 3.2307 no . . C17 H15 3.2199 no . . C17 H20 3.4474 no . . C18 H8 3.3188 no . . C18 H12 3.3227 no . . C18 H14 3.2123 no . . C18 H16 3.2372 no . . C18 H20 2.6737 no . . C19 H8 2.5916 no . . C19 H14 3.4462 no . . C19 H18 3.4330 no . . C19 H21 3.2704 no . . C19 H23 3.2697 no . . C20 H8 2.8647 no . . C20 H12 3.2410 no . . C20 H18 3.3707 no . . C20 H22 3.2467 no . . C20 H24 3.2553 no . . C21 H23 3.2298 no . . C22 H20 3.2382 no . . C22 H24 3.2626 no . . C23 H21 3.2345 no . . C24 H8 3.3118 no . . C24 H12 2.6169 no . . C24 H20 3.2564 no . . C24 H22 3.2618 no . . C25 H8 2.6350 no . . C25 H10 2.6795 no . . C26 H10 2.6812 no . . C26 H28 2.6883 no . . C26 H32 2.6839 no . . C26 H34 2.6191 no . . C26 H38 2.7423 no . . C26 H45 3.5866 no . . C27 H10 2.5006 no . . C27 H29 3.2757 no . . C27 H31 3.2723 no . . C27 H34 2.8047 no . . C28 H10 2.5307 no . . C28 H26 3.3040 no . . C28 H30 3.2598 no . . C28 H32 3.2593 no . . C28 H34 3.3131 no . . C29 H10 3.3602 no . . C29 H31 3.2606 no . . C30 H28 3.2578 no . . C30 H32 3.2618 no . . C31 H29 3.2602 no . . C32 H10 3.3408 no . . C32 H26 2.5697 no . . C32 H28 3.2545 no . . C32 H30 3.2668 no . . C32 H34 3.4535 no . . C33 H10 3.5811 no . . C33 H28 2.6496 no . . C33 H35 3.2773 no . . C33 H37 3.3002 no . . C33 H45 3.5211 no . . C33 H53 3.0073 no . . C34 H26 2.6893 no . . C34 H28 3.1355 no . . C34 H36 3.2625 no . . C34 H38 3.2644 no . . C34 H45 3.4204 no . . C34 H53 2.7472 no . . C35 H37 3.2667 no . . C35 H53 2.7860 no . . C36 H34 3.2607 no . . C36 H38 3.2885 no . . C36 H53 2.9954 no . . C36 H54 3.2442 no . . C37 H35 3.2627 no . . C37 H53 3.2126 no . . C38 H3 3.0728 no . . C38 H26 3.1940 no . . C38 H28 3.1200 no . . C38 H34 3.2610 no . . C38 H36 3.2948 no . . C38 H53 3.2306 no . . C39 H4 2.8328 no . . C39 H41 3.2608 no . . C39 H43 3.2375 no . . C39 H45 2.5876 no . . C39 H59 2.6454 no . . C39 H61 3.0183 no . . C40 H4 3.4770 no . . C40 H47 3.1601 no . . C40 H57 2.8324 no . . C41 H43 3.2664 no . . C41 H45 3.3253 no . . C41 H51 3.5787 no . . C41 H57 2.6552 no . . C41 H58A 3.1472 no . . C41 H58B 3.1569 no . . C41 H58C 2.5595 no . . C42 H61 3.4907 no . . C43 H41 3.2683 no . . C43 H58A 2.7807 no . . C43 H58B 2.7630 no . . C43 H58C 3.3129 no . . C43 H59 3.2560 no . . C43 H61 2.7956 no . . C44 H4 3.5971 no . . C44 H61 2.5193 no . . C44 H71 3.1773 no . . C45 H4 3.5695 no . . C45 H41 2.7128 no . . C45 H47 2.6113 no . . C45 H51 2.7899 no . . C45 H53 2.6688 no . . C45 H57 2.7489 no . . C46 H34 3.5579 no . . C46 H41 2.7189 no . . C46 H48 3.2580 no . . C46 H50 3.2659 no . . C46 H57 3.3361 no . . C47 H26 3.4174 no . . C47 H34 3.4487 no . . C47 H41 3.5603 no . . C47 H45 2.5461 no . . C47 H49 3.2788 no . . C47 H51 3.2673 no . . C48 H50 3.2169 no . . C49 H47 3.2717 no . . C49 H51 3.2477 no . . C50 H48 3.2180 no . . C51 H41 2.8928 no . . C51 H45 3.3014 no . . C51 H47 3.2718 no . . C51 H49 3.2521 no . . C51 H57 3.2123 no . . C52 H4 3.2757 no . . C52 H41 3.3422 no . . C52 H51 2.7818 no . . C52 H54 3.2735 no . . C52 H56 3.2821 no . . C53 H4 3.1098 no . . C53 H45 2.5350 no . . C53 H55 3.2562 no . . C53 H57 3.2595 no . . C54 H56 3.2575 no . . C55 H53 3.2513 no . . C55 H57 3.2615 no . . C56 H54 3.2584 no . . C57 H41 3.1459 no . . C57 H45 3.3450 no . . C57 H51 2.7616 no . . C57 H53 3.2619 no . . C57 H55 3.2631 no . . C58 H41 2.6853 no . . C58 H43 2.6696 no . . C59 H43 2.6627 no . . C59 H61 2.7201 no . . C59 H65 2.6447 no . . C59 H67 2.7017 no . . C59 H71 2.6558 no . . C60 H4 3.2550 no . . C60 H14 3.5468 no . . C60 H43 3.5075 no . . C60 H62 3.2630 no . . C60 H64 3.2551 no . . C60 H67 2.5558 no . . C61 H4 3.1151 no . . C61 H59 3.2430 no . . C61 H63 3.2779 no . . C61 H65 3.2457 no . . C61 H67 3.0047 no . . C62 H4 3.5478 no . . C62 H64 3.2487 no . . C63 H61 3.2726 no . . C63 H65 3.2674 no . . C64 H14 3.1214 no . . C64 H15 3.1425 no . . C64 H62 3.2482 no . . C65 H14 2.7165 no . . C65 H59 2.6391 no . . C65 H61 3.2400 no . . C65 H63 3.2763 no . . C65 H67 2.9963 no . . C66 H43 2.5597 no . . C66 H65 3.0687 no . . C66 H68 3.2747 no . . C66 H70 3.2531 no . . C67 H43 2.9100 no . . C67 H59 3.2405 no . . C67 H65 3.3696 no . . C67 H69 3.2756 no . . C67 H71 3.2427 no . . C68 H70 3.2183 no . . C69 H67 3.2630 no . . C69 H71 3.2888 no . . C70 H68 3.2244 no . . C71 H43 3.1928 no . . C71 H59 2.6097 no . . C71 H67 3.2378 no . . C71 H69 3.2946 no . . C72 H12 3.4184 no . . C72 H24 3.4581 no . . C72 H26 3.1298 no . . C72 H45 3.4668 no . . C72 H47 3.2021 no . . C72 H59 3.3531 no . . C74 H76A 3.0316 no . . C74 H76B 3.4881 no . . C74 H77B 3.5251 no . . C74 H78A 2.5169 no . . C74 H78B 3.1780 no . . C75 H77A 3.0986 no . . C75 H77B 2.6345 no . . C75 H78A 2.6235 no . . C75 H78B 3.3151 no . . C75 H79A 2.7656 no . . C75 H79B 3.1837 no . . C76 H74A 3.2194 no . . C76 H74B 3.4157 no . . C76 H78A 2.9994 no . . C76 H78B 3.1761 no . . C76 H79A 3.1006 no . . C77 H74B 3.5466 no . . C77 H75A 2.3382 no . . C77 H75B 3.0983 no . . C77 H79A 3.0010 no . . C77 H79B 3.4840 no . . C78 H74A 3.1734 no . . C78 H74B 2.7358 no . . C78 H75A 2.5137 no . . C78 H75B 3.3403 no . . C78 H76A 2.8753 no . . C78 H76B 3.2892 no . . C79 H75A 2.8216 no . . C79 H75B 3.1095 no . . C79 H76A 3.1199 no . . C79 H77A 3.2357 no . . C79 H77B 3.3764 no . . H3 H4 2.4703 no . . H3 H12 3.3312 no . . H3 H14 3.5089 no . . H3 H38 2.7612 no . . H3 H53 3.3994 no . . H4 H45 3.2715 no . . H4 H53 3.1443 no . . H4 H61 3.2605 no . . H8 H12 3.5537 no . . H8 H18 2.6658 no . . H8 H20 2.9972 no . . H8 H25A 2.6683 no . . H8 H25B 2.6818 no . . H8 H25C 3.5683 no . . H10 H25A 3.3424 no . . H10 H25B 3.3382 no . . H10 H25C 2.3556 no . . H10 H26 3.4906 no . . H10 H28 2.5793 no . . H10 H38 3.4929 no . . H12 H14 2.3320 no . . H12 H20 3.5077 no . . H12 H24 2.4728 no . . H12 H59 3.1625 no . . H14 H15 2.3255 no . . H14 H59 3.4902 no . . H14 H64 3.1326 no . . H14 H65 2.3974 no . . H15 H16 2.3340 no . . H15 H64 2.7141 no . . H16 H17 2.3102 no . . H17 H18 2.2952 no . . H18 H20 2.7779 no . . H20 H21 2.3416 no . . H21 H22 2.2956 no . . H22 H23 2.3427 no . . H23 H24 2.3294 no . . H26 H28 3.5849 no . . H26 H32 2.3780 no . . H26 H34 2.5790 no . . H26 H38 3.4310 no . . H26 H45 2.8012 no . . H26 H47 2.7262 no . . H28 H29 2.3164 no . . H28 H34 3.4159 no . . H28 H38 3.3614 no . . H29 H30 2.3609 no . . H30 H31 2.3257 no . . H31 H32 2.3390 no . . H32 H47 2.9862 no . . H32 H48 3.4649 no . . H34 H35 2.3302 no . . H34 H45 3.2649 no . . H34 H47 3.4360 no . . H34 H53 3.1550 no . . H35 H36 2.3315 no . . H35 H53 3.2603 no . . H36 H37 2.3447 no . . H36 H53 3.5258 no . . H36 H54 3.1379 no . . H37 H38 2.3875 no . . H41 H51 2.9016 no . . H41 H57 2.4171 no . . H41 H58A 3.3366 no . . H41 H58B 3.3555 no . . H41 H58C 2.3519 no . . H43 H58A 2.7299 no . . H43 H58B 2.7008 no . . H43 H58C 3.5986 no . . H43 H59 3.4985 no . . H43 H61 3.0682 no . . H43 H67 3.0544 no . . H43 H71 3.5099 no . . H45 H47 2.3599 no . . H45 H53 2.3128 no . . H47 H48 2.3368 no . . H48 H49 2.3311 no . . H49 H50 2.3148 no . . H50 H51 2.3046 no . . H51 H57 2.5861 no . . H53 H54 2.3275 no . . H54 H55 2.3212 no . . H55 H56 2.3558 no . . H56 H57 2.3257 no . . H59 H61 3.4981 no . . H59 H65 2.5035 no . . H59 H67 3.5072 no . . H59 H71 2.4733 no . . H61 H62 2.3157 no . . H61 H67 3.2614 no . . H62 H63 2.3805 no . . H63 H64 2.3226 no . . H64 H65 2.3327 no . . H65 H67 3.2799 no . . H67 H68 2.3504 no . . H68 H69 2.3285 no . . H69 H70 2.3301 no . . H70 H71 2.3485 no . . H74A H75A 2.6924 no . . H74A H75B 2.0865 no . . H74A H76A 3.2939 no . . H74A H78A 3.4762 no . . H74A H79A 2.2498 no . . H74A H79B 2.5316 no . . H74B H75A 2.0559 no . . H74B H75B 2.4519 no . . H74B H78A 2.5542 no . . H74B H78B 3.5852 no . . H74B H79A 2.8325 no . . H74B H79B 2.2444 no . . H75A H76A 2.8153 no . . H75A H76B 2.2688 no . . H75A H77A 3.3086 no . . H75A H77B 2.3453 no . . H75A H78A 2.4048 no . . H75A H78B 3.4912 no . . H75A H79A 3.4633 no . . H75A H79B 3.4989 no . . H75B H76A 2.3556 no . . H75B H76B 2.2688 no . . H75B H77B 3.4543 no . . H75B H78A 3.5933 no . . H75B H79A 3.3854 no . . H76A H77A 2.2800 no . . H76A H77B 2.8489 no . . H76A H78B 3.4237 no . . H76A H79A 2.9210 no . . H76B H77A 2.5449 no . . H76B H77B 2.2574 no . . H77A H78A 2.6962 no . . H77A H78B 2.1076 no . . H77A H79A 3.3097 no . . H77B H78A 2.0954 no . . H77B H78B 2.5444 no . . H78A H79A 2.8263 no . . H78A H79B 2.2630 no . . H78B H79A 2.3192 no . . H78B H79B 2.3206 no . . O72 H37 3.4465 no . 3_455 O72 H68 3.2172 no . 4_555 O72 H77A 2.8358 no . 2_545 O73 H36 3.1868 no . 3_455 O73 H76A 3.3194 no . 2_545 O73 H77A 3.4265 no . 2_545 O73 H78B 3.2296 no . 2_545 O73 H79A 2.4467 no . 2_545 C3 H58A 3.1827 no . 3_555 C3 H58C 2.9745 no . 3_555 C4 H58A 3.1062 no . 3_555 C4 H58C 3.3230 no . 3_555 C8 H74B 2.8656 no . 4_655 C9 H49 3.0009 no . 3_555 C9 H56 3.5808 no . 2_545 C9 H74B 3.1845 no . 4_655 C10 H16 3.5844 no . 4_655 C10 H49 3.1242 no . 3_555 C10 H56 3.0897 no . 2_545 C12 H30 3.5894 no . 2_544 C14 H31 3.5248 no . 2_544 C14 H58C 3.5814 no . 3_555 C15 H48 3.3971 no . 2_544 C15 H49 3.4157 no . 2_544 C15 H58C 3.3691 no . 3_555 C15 H69 3.4900 no . 3_545 C16 H25C 3.3069 no . 4_654 C16 H29 3.3337 no . 4_654 C16 H57 3.5670 no . 3_555 C16 H58C 3.5932 no . 3_555 C17 H29 3.3483 no . 4_654 C17 H41 3.5910 no . 3_555 C17 H50 3.4972 no . 3_555 C17 H51 3.0811 no . 3_555 C17 H57 3.5844 no . 3_555 C17 H70 3.5229 no . 3_545 C17 H74A 3.5288 no . 4_655 C18 H50 3.1855 no . 3_555 C18 H74A 3.3302 no . 4_655 C18 H74B 3.4435 no . 4_655 C19 H30 2.7713 no . 2_544 C20 H30 3.0428 no . 2_544 C20 H31 3.2794 no . 2_544 C20 H70 2.9437 no . 3_545 C20 H79B 2.7881 no . 4_655 C21 H30 3.2553 no . 2_544 C21 H31 3.5856 no . 2_544 C21 H35 3.1608 no . 1_545 C21 H70 3.3684 no . 3_545 C21 H79B 3.0711 no . 4_655 C22 H30 3.1734 no . 2_544 C22 H35 3.2576 no . 1_545 C22 H51 3.0919 no . 1_545 C22 H63 3.1726 no . 2_545 C23 H30 2.9020 no . 2_544 C23 H50 3.4780 no . 1_545 C23 H51 3.2942 no . 1_545 C23 H62 3.3324 no . 2_545 C23 H63 3.0247 no . 2_545 C23 H74A 2.7885 no . 2_545 C23 H75B 3.0161 no . 2_545 C23 H76A 3.4526 no . 2_545 C24 H30 2.6809 no . 2_544 C24 H74A 3.4084 no . 2_545 C24 H75B 3.5853 no . 2_545 C24 H76A 3.0308 no . 2_545 C24 H79A 3.5713 no . 2_545 C25 H16 3.5809 no . 4_655 C25 H49 3.0396 no . 3_555 C25 H57 3.4412 no . 2_545 C25 H58B 3.3266 no . 2_545 C25 H61 3.4380 no . 2_545 C25 H74B 2.9830 no . 4_655 C25 H75A 3.2310 no . 4_655 C27 H56 3.3408 no . 2_545 C28 H16 3.3012 no . 4_655 C28 H56 3.5566 no . 2_545 C28 H65 3.3457 no . 2_555 C29 H16 3.2202 no . 4_655 C29 H17 3.4880 no . 4_655 C29 H56 3.5133 no . 2_545 C29 H65 3.0016 no . 2_555 C30 H56 3.2385 no . 2_545 C30 H65 2.9882 no . 2_555 C31 H14 3.5854 no . 2_555 C31 H55 3.1712 no . 2_545 C31 H56 3.0226 no . 2_545 C31 H65 3.3011 no . 2_555 C31 H69 2.9742 no . 4_555 C32 H55 3.4145 no . 2_545 C32 H56 3.0517 no . 2_545 C32 H69 3.1118 no . 4_555 C34 H64 3.4797 no . 2_555 C35 H21 3.2394 no . 1_565 C35 H22 3.4969 no . 1_565 C35 H67 3.1064 no . 2_555 C35 H68 3.3601 no . 2_555 C35 H78B 3.1965 no . 4_665 C36 H21 3.4523 no . 1_565 C36 H68 3.0870 no . 2_555 C36 H78B 2.9185 no . 4_665 C37 H47 3.4320 no . 3_555 C37 H68 3.2887 no . 2_555 C38 H48 3.5065 no . 3_555 C39 H37 3.4596 no . 3_455 C40 H37 2.9894 no . 3_455 C41 H37 2.8195 no . 3_455 C42 H37 3.2105 no . 3_455 C42 H54 3.5332 no . 3_455 C43 H54 3.2842 no . 3_455 C43 H77B 3.0712 no . 3_455 C46 H22 3.4376 no . 1_565 C46 H37 3.4021 no . 3_455 C47 H37 2.9469 no . 3_455 C47 H38 3.4425 no . 3_455 C47 H64 3.3516 no . 2_555 C48 H15 3.1046 no . 2_555 C48 H37 3.4711 no . 3_455 C48 H38 3.0429 no . 3_455 C48 H64 2.9501 no . 2_555 C48 H69 3.5736 no . 4_555 C49 H15 3.0411 no . 2_555 C49 H25A 3.4939 no . 3_455 C49 H38 3.2064 no . 3_455 C49 H63 3.1312 no . 2_555 C49 H64 3.0956 no . 2_555 C50 H17 3.4540 no . 3_455 C50 H18 2.9811 no . 3_455 C50 H22 3.4907 no . 1_565 C50 H23 3.1284 no . 1_565 C50 H63 2.8301 no . 2_555 C50 H64 3.5801 no . 2_555 C50 H74A 2.9078 no . 2_555 C50 H74B 3.1951 no . 2_555 C50 H75B 3.3562 no . 2_555 C51 H17 3.1283 no . 3_455 C51 H18 3.5057 no . 3_455 C51 H22 2.8270 no . 1_565 C51 H23 3.2608 no . 1_565 C51 H63 3.3685 no . 2_555 C52 H22 3.1940 no . 1_565 C53 H21 3.4414 no . 1_565 C53 H22 3.2065 no . 1_565 C53 H58A 3.2577 no . 3_555 C54 H21 3.0044 no . 1_565 C54 H22 3.5806 no . 1_565 C54 H58A 2.9407 no . 3_555 C55 H21 3.4196 no . 1_565 C55 H31 3.3568 no . 2_554 C55 H76B 3.5384 no . . C56 H10 3.5194 no . 2_554 C56 H25C 3.5588 no . 2_554 C57 H22 3.5328 no . 1_565 C57 H25C 3.3598 no . 2_554 C58 H3 2.8945 no . 3_455 C58 H4 3.1755 no . 3_455 C58 H25A 3.5442 no . 2_554 C58 H54 3.4676 no . 3_455 C58 H75A 3.1771 no . 3_455 C58 H76B 3.5768 no . 3_455 C58 H77B 3.4940 no . 3_455 C61 H25B 3.2894 no . 2_554 C62 H75B 3.0560 no . . C62 H76B 3.3149 no . . C63 H22 3.4126 no . 2_554 C63 H23 3.4264 no . 2_554 C63 H35 3.5563 no . 2_544 C63 H75B 2.7354 no . . C64 H34 2.8938 no . 2_544 C64 H35 3.5712 no . 2_544 C65 H34 3.3587 no . 2_544 C66 H29 3.2231 no . 2_544 C67 H28 3.4496 no . 2_544 C67 H29 3.5701 no . 2_544 C67 H77A 3.2764 no . 3_455 C67 H77B 3.0062 no . 3_455 C67 H78A 3.4951 no . 3_455 C67 H78B 3.3416 no . 3_455 C68 H28 3.0525 no . 2_544 C68 H77A 2.9204 no . 3_455 C68 H77B 3.3090 no . 3_455 C68 H78B 3.4373 no . 3_455 C69 H28 3.2682 no . 2_544 C69 H29 3.3070 no . 2_544 C69 H31 2.8803 no . 4_554 C69 H32 3.2750 no . 4_554 C69 H48 3.3445 no . 4_554 C69 H55 3.2863 no . 3_455 C70 H20 3.1789 no . 3_445 C70 H29 2.9443 no . 2_544 C70 H31 3.1301 no . 4_554 C70 H55 3.3624 no . 3_455 C71 H29 2.9006 no . 2_544 C72 H36 3.5531 no . 3_455 C72 H76A 3.5679 no . 2_545 C72 H77A 3.3549 no . 2_545 C72 H79A 3.5144 no . 2_545 C74 H8 3.2337 no . 4_654 C74 H18 2.9844 no . 4_654 C74 H23 2.6938 no . 2_554 C74 H24 3.5704 no . 2_554 C74 H25A 2.9935 no . 4_654 C74 H50 2.5023 no . 2_544 C75 H23 2.8740 no . 2_554 C75 H24 3.5034 no . 2_554 C75 H25A 3.0555 no . 4_654 C75 H50 3.1439 no . 2_544 C75 H58B 3.0811 no . 3_555 C75 H62 3.4647 no . . C75 H63 3.0996 no . . C76 H23 3.5739 no . 2_554 C76 H24 3.3030 no . 2_554 C76 H58B 3.3721 no . 3_555 C76 H62 3.1550 no . . C77 H43 3.1961 no . 3_555 C77 H58B 3.5681 no . 3_555 C77 H67 3.2983 no . 3_555 C77 H68 3.3503 no . 3_555 C78 H36 3.3048 no . 4_664 C78 H67 3.1575 no . 3_555 C79 H8 3.5415 no . 4_654 C79 H18 3.5866 no . 4_654 C79 H20 3.2810 no . 4_654 C79 H23 3.5658 no . 2_554 C79 H24 3.5514 no . 2_554 C79 H36 3.5874 no . 4_664 C79 H71 3.4941 no . 2_554 H3 C58 2.8945 no . 3_555 H3 H41 3.3222 no . 3_555 H3 H58A 2.7288 no . 3_555 H3 H58C 2.2549 no . 3_555 H4 C58 3.1755 no . 3_555 H4 H58A 2.5648 no . 3_555 H4 H58B 3.4958 no . 3_555 H4 H58C 3.0270 no . 3_555 H8 C74 3.2337 no . 4_655 H8 C79 3.5415 no . 4_655 H8 H62 3.4221 no . 2_545 H8 H74B 2.3499 no . 4_655 H8 H78A 3.4428 no . 4_655 H8 H79B 3.0218 no . 4_655 H10 C56 3.5194 no . 2_545 H10 H16 2.7419 no . 4_655 H10 H49 3.1097 no . 3_555 H10 H56 2.6249 no . 2_545 H12 H30 3.3769 no . 2_544 H14 C31 3.5854 no . 2_544 H14 H30 3.5091 no . 2_544 H14 H31 3.4103 no . 2_544 H15 C48 3.1046 no . 2_544 H15 C49 3.0411 no . 2_544 H15 H48 2.7018 no . 2_544 H15 H49 2.5941 no . 2_544 H15 H58C 3.5746 no . 3_555 H15 H69 3.4546 no . 3_545 H16 C10 3.5844 no . 4_654 H16 C25 3.5809 no . 4_654 H16 C28 3.3012 no . 4_654 H16 C29 3.2202 no . 4_654 H16 H10 2.7419 no . 4_654 H16 H25C 2.6695 no . 4_654 H16 H28 3.1466 no . 4_654 H16 H29 2.9985 no . 4_654 H16 H49 3.3775 no . 2_544 H16 H56 3.5783 no . 3_555 H16 H57 3.1689 no . 3_555 H17 C29 3.4880 no . 4_654 H17 C50 3.4540 no . 3_555 H17 C51 3.1283 no . 3_555 H17 H23 3.3031 no . 3_545 H17 H29 2.9780 no . 4_654 H17 H50 3.0816 no . 3_555 H17 H51 2.4349 no . 3_555 H17 H57 3.2242 no . 3_555 H17 H74A 3.0226 no . 4_655 H18 C50 2.9811 no . 3_555 H18 C51 3.5057 no . 3_555 H18 C74 2.9844 no . 4_655 H18 C79 3.5866 no . 4_655 H18 H50 2.4262 no . 3_555 H18 H51 3.4092 no . 3_555 H18 H74A 2.6460 no . 4_655 H18 H74B 2.5595 no . 4_655 H18 H79B 3.2296 no . 4_655 H20 C70 3.1789 no . 3_545 H20 C79 3.2810 no . 4_655 H20 H31 3.2512 no . 2_544 H20 H70 2.2361 no . 3_545 H20 H79B 2.3536 no . 4_655 H21 C35 3.2394 no . 1_545 H21 C36 3.4523 no . 1_545 H21 C53 3.4414 no . 1_545 H21 C54 3.0044 no . 1_545 H21 C55 3.4196 no . 1_545 H21 H35 2.7048 no . 1_545 H21 H36 3.0898 no . 1_545 H21 H54 2.9610 no . 1_545 H21 H70 3.0958 no . 3_545 H21 H79B 2.8571 no . 4_655 H22 C35 3.4969 no . 1_545 H22 C46 3.4376 no . 1_545 H22 C50 3.4907 no . 1_545 H22 C51 2.8270 no . 1_545 H22 C52 3.1940 no . 1_545 H22 C53 3.2065 no . 1_545 H22 C54 3.5806 no . 1_545 H22 C57 3.5328 no . 1_545 H22 C63 3.4126 no . 2_545 H22 H35 2.9239 no . 1_545 H22 H51 2.4653 no . 1_545 H22 H53 3.4864 no . 1_545 H22 H63 2.9380 no . 2_545 H23 C50 3.1284 no . 1_545 H23 C51 3.2608 no . 1_545 H23 C63 3.4264 no . 2_545 H23 C74 2.6938 no . 2_545 H23 C75 2.8740 no . 2_545 H23 C76 3.5739 no . 2_545 H23 C79 3.5658 no . 2_545 H23 H17 3.3031 no . 3_445 H23 H30 3.4193 no . 2_544 H23 H50 2.6014 no . 1_545 H23 H51 2.8834 no . 1_545 H23 H62 3.4277 no . 2_545 H23 H63 2.6412 no . 2_545 H23 H74A 1.8958 no . 2_545 H23 H74B 3.3900 no . 2_545 H23 H75B 2.3484 no . 2_545 H23 H76A 3.2641 no . 2_545 H23 H79A 3.3189 no . 2_545 H24 C74 3.5704 no . 2_545 H24 C75 3.5034 no . 2_545 H24 C76 3.3030 no . 2_545 H24 C79 3.5514 no . 2_545 H24 H30 3.0911 no . 2_544 H24 H74A 3.1708 no . 2_545 H24 H75B 3.4465 no . 2_545 H24 H76A 2.4668 no . 2_545 H24 H79A 2.8072 no . 2_545 H25A C49 3.4939 no . 3_555 H25A C58 3.5442 no . 2_545 H25A C74 2.9935 no . 4_655 H25A C75 3.0555 no . 4_655 H25A H49 2.6849 no . 3_555 H25A H50 3.3551 no . 3_555 H25A H58B 2.7712 no . 2_545 H25A H74B 2.2178 no . 4_655 H25A H75A 2.2998 no . 4_655 H25A H75B 3.3265 no . 4_655 H25A H78A 3.2721 no . 4_655 H25B C61 3.2894 no . 2_545 H25B H57 3.3079 no . 2_545 H25B H58B 3.4598 no . 2_545 H25B H61 2.4889 no . 2_545 H25B H62 3.1543 no . 2_545 H25B H74B 3.3215 no . 4_655 H25B H75A 3.4614 no . 4_655 H25B H78A 3.4933 no . 4_655 H25C C16 3.3069 no . 4_655 H25C C56 3.5588 no . 2_545 H25C C57 3.3598 no . 2_545 H25C H16 2.6695 no . 4_655 H25C H49 2.9920 no . 3_555 H25C H56 3.1245 no . 2_545 H25C H57 2.7158 no . 2_545 H25C H58B 3.2376 no . 2_545 H25C H58C 3.5355 no . 2_545 H28 C67 3.4496 no . 2_555 H28 C68 3.0525 no . 2_555 H28 C69 3.2682 no . 2_555 H28 H16 3.1466 no . 4_655 H28 H48 3.3362 no . 3_555 H28 H68 3.1895 no . 2_555 H28 H69 3.5087 no . 2_555 H29 C16 3.3337 no . 4_655 H29 C17 3.3483 no . 4_655 H29 C66 3.2231 no . 2_555 H29 C67 3.5701 no . 2_555 H29 C69 3.3070 no . 2_555 H29 C70 2.9443 no . 2_555 H29 C71 2.9006 no . 2_555 H29 H16 2.9985 no . 4_655 H29 H17 2.9780 no . 4_655 H29 H65 3.3301 no . 2_555 H29 H70 3.2969 no . 2_555 H29 H71 3.2271 no . 2_555 H30 C12 3.5894 no . 2_555 H30 C19 2.7713 no . 2_555 H30 C20 3.0428 no . 2_555 H30 C21 3.2553 no . 2_555 H30 C22 3.1734 no . 2_555 H30 C23 2.9020 no . 2_555 H30 C24 2.6809 no . 2_555 H30 H12 3.3769 no . 2_555 H30 H14 3.5091 no . 2_555 H30 H23 3.4193 no . 2_555 H30 H24 3.0911 no . 2_555 H30 H65 3.3245 no . 2_555 H31 C14 3.5248 no . 2_555 H31 C20 3.2794 no . 2_555 H31 C21 3.5856 no . 2_555 H31 C55 3.3568 no . 2_545 H31 C69 2.8803 no . 4_555 H31 C70 3.1301 no . 4_555 H31 H14 3.4103 no . 2_555 H31 H20 3.2512 no . 2_555 H31 H55 2.8800 no . 2_545 H31 H56 3.4112 no . 2_545 H31 H69 2.3098 no . 4_555 H31 H70 2.7660 no . 4_555 H32 C69 3.2750 no . 4_555 H32 H55 3.2871 no . 2_545 H32 H56 3.4250 no . 2_545 H32 H68 3.5213 no . 4_555 H32 H69 2.6065 no . 4_555 H34 C64 2.8938 no . 2_555 H34 C65 3.3587 no . 2_555 H34 H64 2.5827 no . 2_555 H34 H65 3.4273 no . 2_555 H35 C21 3.1608 no . 1_565 H35 C22 3.2576 no . 1_565 H35 C63 3.5563 no . 2_555 H35 C64 3.5712 no . 2_555 H35 H21 2.7048 no . 1_565 H35 H22 2.9239 no . 1_565 H35 H67 2.8675 no . 2_555 H35 H78A 3.4918 no . 4_665 H35 H78B 2.8885 no . 4_665 H36 O73 3.1868 no . 3_555 H36 C72 3.5531 no . 3_555 H36 C78 3.3048 no . 4_665 H36 C79 3.5874 no . 4_665 H36 H21 3.0898 no . 1_565 H36 H68 3.3147 no . 2_555 H36 H71 3.4479 no . 3_555 H36 H78B 2.3752 no . 4_665 H36 H79A 3.4362 no . 4_665 H36 H79B 3.4588 no . 4_665 H37 O72 3.4465 no . 3_555 H37 C39 3.4596 no . 3_555 H37 C40 2.9894 no . 3_555 H37 C41 2.8195 no . 3_555 H37 C42 3.2105 no . 3_555 H37 C46 3.4021 no . 3_555 H37 C47 2.9469 no . 3_555 H37 C48 3.4711 no . 3_555 H37 H41 3.0518 no . 3_555 H37 H47 2.8209 no . 3_555 H38 C47 3.4425 no . 3_555 H38 C48 3.0429 no . 3_555 H38 C49 3.2064 no . 3_555 H38 H41 3.5881 no . 3_555 H38 H48 3.2143 no . 3_555 H38 H49 3.4779 no . 3_555 H41 C17 3.5910 no . 3_455 H41 H3 3.3222 no . 3_455 H41 H37 3.0518 no . 3_455 H41 H38 3.5881 no . 3_455 H43 C77 3.1961 no . 3_455 H43 H54 2.9421 no . 3_455 H43 H75A 3.5791 no . 3_455 H43 H77B 2.2097 no . 3_455 H43 H78A 3.3981 no . 3_455 H47 C37 3.4320 no . 3_455 H47 H37 2.8209 no . 3_455 H48 C15 3.3971 no . 2_555 H48 C38 3.5065 no . 3_455 H48 C69 3.3445 no . 4_555 H48 H15 2.7018 no . 2_555 H48 H28 3.3362 no . 3_455 H48 H38 3.2143 no . 3_455 H48 H64 3.1498 no . 2_555 H48 H68 3.2759 no . 4_555 H48 H69 2.6793 no . 4_555 H49 C9 3.0009 no . 3_455 H49 C10 3.1242 no . 3_455 H49 C15 3.4157 no . 2_555 H49 C25 3.0396 no . 3_455 H49 H10 3.1097 no . 3_455 H49 H15 2.5941 no . 2_555 H49 H16 3.3775 no . 2_555 H49 H25A 2.6849 no . 3_455 H49 H25C 2.9920 no . 3_455 H49 H38 3.4779 no . 3_455 H49 H63 3.3372 no . 2_555 H49 H64 3.3813 no . 2_555 H49 H74B 3.3808 no . 2_555 H50 C17 3.4972 no . 3_455 H50 C18 3.1855 no . 3_455 H50 C23 3.4780 no . 1_565 H50 C74 2.5023 no . 2_555 H50 C75 3.1439 no . 2_555 H50 H17 3.0816 no . 3_455 H50 H18 2.4262 no . 3_455 H50 H23 2.6014 no . 1_565 H50 H25A 3.3551 no . 3_455 H50 H63 2.8138 no . 2_555 H50 H74A 1.9906 no . 2_555 H50 H74B 2.3149 no . 2_555 H50 H75A 3.4019 no . 2_555 H50 H75B 2.7224 no . 2_555 H51 C17 3.0811 no . 3_455 H51 C22 3.0919 no . 1_565 H51 C23 3.2942 no . 1_565 H51 H17 2.4349 no . 3_455 H51 H18 3.4092 no . 3_455 H51 H22 2.4653 no . 1_565 H51 H23 2.8834 no . 1_565 H51 H74A 3.4185 no . 2_555 H53 H22 3.4864 no . 1_565 H53 H58A 3.2293 no . 3_555 H54 C42 3.5332 no . 3_555 H54 C43 3.2842 no . 3_555 H54 C58 3.4676 no . 3_555 H54 H21 2.9610 no . 1_565 H54 H43 2.9421 no . 3_555 H54 H58A 2.6723 no . 3_555 H55 C31 3.1712 no . 2_554 H55 C32 3.4145 no . 2_554 H55 C69 3.2863 no . 3_555 H55 C70 3.3624 no . 3_555 H55 H31 2.8800 no . 2_554 H55 H32 3.2871 no . 2_554 H55 H69 3.4472 no . 3_555 H55 H70 3.5282 no . 3_555 H55 H76B 3.4061 no . . H55 H77A 3.2054 no . . H55 H77B 3.2780 no . . H56 C9 3.5808 no . 2_554 H56 C10 3.0897 no . 2_554 H56 C27 3.3408 no . 2_554 H56 C28 3.5566 no . 2_554 H56 C29 3.5133 no . 2_554 H56 C30 3.2385 no . 2_554 H56 C31 3.0226 no . 2_554 H56 C32 3.0517 no . 2_554 H56 H10 2.6249 no . 2_554 H56 H16 3.5783 no . 3_455 H56 H25C 3.1245 no . 2_554 H56 H31 3.4112 no . 2_554 H56 H32 3.4250 no . 2_554 H57 C16 3.5670 no . 3_455 H57 C17 3.5844 no . 3_455 H57 C25 3.4412 no . 2_554 H57 H16 3.1689 no . 3_455 H57 H17 3.2242 no . 3_455 H57 H25B 3.3079 no . 2_554 H57 H25C 2.7158 no . 2_554 H58A C3 3.1827 no . 3_455 H58A C4 3.1062 no . 3_455 H58A C53 3.2577 no . 3_455 H58A C54 2.9407 no . 3_455 H58A H3 2.7288 no . 3_455 H58A H4 2.5648 no . 3_455 H58A H53 3.2293 no . 3_455 H58A H54 2.6723 no . 3_455 H58A H75A 3.5212 no . 3_455 H58A H76B 3.2663 no . 3_455 H58A H77B 3.4364 no . 3_455 H58B C25 3.3266 no . 2_554 H58B C75 3.0811 no . 3_455 H58B C76 3.3721 no . 3_455 H58B C77 3.5681 no . 3_455 H58B H4 3.4958 no . 3_455 H58B H25A 2.7712 no . 2_554 H58B H25B 3.4598 no . 2_554 H58B H25C 3.2376 no . 2_554 H58B H75A 2.2134 no . 3_455 H58B H75B 3.2658 no . 3_455 H58B H76B 2.9753 no . 3_455 H58B H77B 2.9463 no . 3_455 H58C C3 2.9745 no . 3_455 H58C C4 3.3230 no . 3_455 H58C C14 3.5814 no . 3_455 H58C C15 3.3691 no . 3_455 H58C C16 3.5932 no . 3_455 H58C H3 2.2549 no . 3_455 H58C H4 3.0270 no . 3_455 H58C H15 3.5746 no . 3_455 H58C H25C 3.5355 no . 2_554 H61 C25 3.4380 no . 2_554 H61 H25B 2.4889 no . 2_554 H61 H78A 3.3412 no . 3_455 H62 C23 3.3324 no . 2_554 H62 C75 3.4647 no . . H62 C76 3.1550 no . . H62 H8 3.4221 no . 2_554 H62 H23 3.4277 no . 2_554 H62 H25B 3.1543 no . 2_554 H62 H75B 2.7524 no . . H62 H76A 3.0156 no . . H62 H76B 2.7465 no . . H63 C22 3.1726 no . 2_554 H63 C23 3.0247 no . 2_554 H63 C49 3.1312 no . 2_544 H63 C50 2.8301 no . 2_544 H63 C51 3.3685 no . 2_544 H63 C75 3.0996 no . . H63 H22 2.9380 no . 2_554 H63 H23 2.6412 no . 2_554 H63 H49 3.3372 no . 2_544 H63 H50 2.8138 no . 2_544 H63 H74A 3.3829 no . . H63 H75A 3.4204 no . . H63 H75B 2.1162 no . . H64 C34 3.4797 no . 2_544 H64 C47 3.3516 no . 2_544 H64 C48 2.9501 no . 2_544 H64 C49 3.0956 no . 2_544 H64 C50 3.5801 no . 2_544 H64 H34 2.5827 no . 2_544 H64 H48 3.1498 no . 2_544 H64 H49 3.3813 no . 2_544 H65 C28 3.3457 no . 2_544 H65 C29 3.0016 no . 2_544 H65 C30 2.9882 no . 2_544 H65 C31 3.3011 no . 2_544 H65 H29 3.3301 no . 2_544 H65 H30 3.3245 no . 2_544 H65 H34 3.4273 no . 2_544 H67 C35 3.1064 no . 2_544 H67 C77 3.2983 no . 3_455 H67 C78 3.1575 no . 3_455 H67 H35 2.8675 no . 2_544 H67 H77A 3.2712 no . 3_455 H67 H77B 2.9271 no . 3_455 H67 H78A 2.8286 no . 3_455 H67 H78B 2.7672 no . 3_455 H68 O72 3.2172 no . 4_554 H68 C35 3.3601 no . 2_544 H68 C36 3.0870 no . 2_544 H68 C37 3.2887 no . 2_544 H68 C77 3.3503 no . 3_455 H68 H28 3.1895 no . 2_544 H68 H32 3.5213 no . 4_554 H68 H36 3.3147 no . 2_544 H68 H48 3.2759 no . 4_554 H68 H77A 2.6498 no . 3_455 H68 H77B 3.4290 no . 3_455 H68 H78B 2.9573 no . 3_455 H69 C15 3.4901 no . 3_445 H69 C31 2.9742 no . 4_554 H69 C32 3.1118 no . 4_554 H69 C48 3.5736 no . 4_554 H69 H15 3.4546 no . 3_445 H69 H28 3.5087 no . 2_544 H69 H31 2.3098 no . 4_554 H69 H32 2.6065 no . 4_554 H69 H48 2.6793 no . 4_554 H69 H55 3.4472 no . 3_455 H70 C17 3.5229 no . 3_445 H70 C20 2.9437 no . 3_445 H70 C21 3.3684 no . 3_445 H70 H20 2.2361 no . 3_445 H70 H21 3.0958 no . 3_445 H70 H29 3.2969 no . 2_544 H70 H31 2.7660 no . 4_554 H70 H55 3.5282 no . 3_455 H70 H79B 3.3734 no . 2_545 H71 C79 3.4941 no . 2_545 H71 H29 3.2271 no . 2_544 H71 H36 3.4479 no . 3_455 H71 H79A 2.7633 no . 2_545 H71 H79B 3.3382 no . 2_545 H74A C17 3.5288 no . 4_654 H74A C18 3.3302 no . 4_654 H74A C23 2.7885 no . 2_554 H74A C24 3.4084 no . 2_554 H74A C50 2.9078 no . 2_544 H74A H17 3.0226 no . 4_654 H74A H18 2.6460 no . 4_654 H74A H23 1.8958 no . 2_554 H74A H24 3.1708 no . 2_554 H74A H50 1.9906 no . 2_544 H74A H51 3.4185 no . 2_544 H74A H63 3.3829 no . . H74B C8 2.8656 no . 4_654 H74B C9 3.1845 no . 4_654 H74B C18 3.4435 no . 4_654 H74B C25 2.9830 no . 4_654 H74B C50 3.1951 no . 2_544 H74B H8 2.3499 no . 4_654 H74B H18 2.5595 no . 4_654 H74B H23 3.3900 no . 2_554 H74B H25A 2.2178 no . 4_654 H74B H25B 3.3215 no . 4_654 H74B H49 3.3808 no . 2_544 H74B H50 2.3149 no . 2_544 H75A C25 3.2310 no . 4_654 H75A C58 3.1771 no . 3_555 H75A H25A 2.2998 no . 4_654 H75A H25B 3.4614 no . 4_654 H75A H43 3.5791 no . 3_555 H75A H50 3.4019 no . 2_544 H75A H58A 3.5212 no . 3_555 H75A H58B 2.2134 no . 3_555 H75A H63 3.4204 no . . H75B C23 3.0161 no . 2_554 H75B C24 3.5853 no . 2_554 H75B C50 3.3562 no . 2_544 H75B C62 3.0560 no . . H75B C63 2.7354 no . . H75B H23 2.3484 no . 2_554 H75B H24 3.4465 no . 2_554 H75B H25A 3.3265 no . 4_654 H75B H50 2.7224 no . 2_544 H75B H58B 3.2658 no . 3_555 H75B H62 2.7524 no . . H75B H63 2.1162 no . . H76A O73 3.3194 no . 2_554 H76A C23 3.4526 no . 2_554 H76A C24 3.0308 no . 2_554 H76A C72 3.5679 no . 2_554 H76A H23 3.2641 no . 2_554 H76A H24 2.4668 no . 2_554 H76A H62 3.0156 no . . H76B C55 3.5384 no . . H76B C58 3.5768 no . 3_555 H76B C62 3.3149 no . . H76B H55 3.4061 no . . H76B H58A 3.2663 no . 3_555 H76B H58B 2.9753 no . 3_555 H76B H62 2.7465 no . . H77A O72 2.8358 no . 2_554 H77A O73 3.4265 no . 2_554 H77A C67 3.2764 no . 3_555 H77A C68 2.9204 no . 3_555 H77A C72 3.3549 no . 2_554 H77A H55 3.2054 no . . H77A H67 3.2712 no . 3_555 H77A H68 2.6498 no . 3_555 H77B C43 3.0712 no . 3_555 H77B C58 3.4940 no . 3_555 H77B C67 3.0062 no . 3_555 H77B C68 3.3090 no . 3_555 H77B H43 2.2097 no . 3_555 H77B H55 3.2780 no . . H77B H58A 3.4364 no . 3_555 H77B H58B 2.9463 no . 3_555 H77B H67 2.9271 no . 3_555 H77B H68 3.4290 no . 3_555 H78A C67 3.4951 no . 3_555 H78A H8 3.4428 no . 4_654 H78A H25A 3.2721 no . 4_654 H78A H25B 3.4933 no . 4_654 H78A H35 3.4918 no . 4_664 H78A H43 3.3981 no . 3_555 H78A H61 3.3412 no . 3_555 H78A H67 2.8286 no . 3_555 H78B O73 3.2296 no . 2_554 H78B C35 3.1965 no . 4_664 H78B C36 2.9185 no . 4_664 H78B C67 3.3416 no . 3_555 H78B C68 3.4373 no . 3_555 H78B H35 2.8885 no . 4_664 H78B H36 2.3752 no . 4_664 H78B H67 2.7672 no . 3_555 H78B H68 2.9573 no . 3_555 H79A O73 2.4467 no . 2_554 H79A C24 3.5713 no . 2_554 H79A C72 3.5144 no . 2_554 H79A H23 3.3189 no . 2_554 H79A H24 2.8072 no . 2_554 H79A H36 3.4362 no . 4_664 H79A H71 2.7633 no . 2_554 H79B C20 2.7881 no . 4_654 H79B C21 3.0711 no . 4_654 H79B H8 3.0218 no . 4_654 H79B H18 3.2296 no . 4_654 H79B H20 2.3536 no . 4_654 H79B H21 2.8571 no . 4_654 H79B H36 3.4588 no . 4_664 H79B H70 3.3734 no . 2_554 H79B H71 3.3382 no . 2_554 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================