# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Birger Dittrich' 'Charles S. Bond' 'Dylan Jayatilaka' 'Roman Kalinowski' 'Mark Spackman' _publ_contact_author_name 'Birger Dittrich' _publ_contact_author_email BDITTRI@GWDG.DE _publ_section_title ; Revised Electrostatics from Invariom Refinement of the 18-Residue Peptaibol Antibiotic Trichotoxin A50E ; # Attachment 'trichotoxin.cif' #\#CIF_1.1 # Archive CIF produced by XD routine XDCIF # Created on 2010-01-14 at 16:14:02 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : /Local/xdbig/lib/xd/xdcif.dat # CIF files read : geo lsm #Comments: #================================== # The molecule studied is far larger than what is usually # submitted as a small-molecule CIF file. # The refinement is based on a dataset from the Protein # Data bank, published in "Biochemistry" # (Chugh et al. 2002, Biochemistry, 41, 12934.) # which was re-refined with invarioms # (Acta Cryst. A61, 314--320, Angew. Chem. Int. Ed. 43, 2004, 2718). # Data resolution was 0.9 Angstroem. # A free refinement of most parameters # was attempted for this macromolecule. # Fixed parameters do not have standard deviations, hence one can # see which atom-parameters were kept fixed to a preceeding # shelxl-refinement from the C-alerts of the type # "Missing or Zero su (esd) on x-coordinate". # Since we did not measure the data ourselves, # many CIF-items were not included. # B-Alerts of the type # Long C-H Bond (0.96A) C02UB2 - H02UB6 ... 1.11 Ang. # do not apply, since for invariom refinement # the X---H distance were set to values similar to those from # neutron diffraction as part of the modelling procedure. # For further information please consult the supplementary # information of the manuscript: " # "Revised electrostatics from invariom refinement of the # 18-residue peptaibol antibiotic trichotoxin A50E." # B. Dittrich data_1m24 _database_code_depnum_ccdc_archive 'CCDC 762373' #TrackingRef 'trichotoxin.cif' _audit_creation_date 2010-01-14T16:14:02-00:00 _audit_creation_method 'XD routine XDCIF' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_moiety 'C78 H136 N20 O21, C78 H136 N20 O21, N C2 H3, O3.5' _chemical_formula_sum 'C158 H275 N41 O45.5' _chemical_formula_weight 3477.21 _exptl_crystal_density_diffrn 1.177 _chemical_absolute_configuration rmad _exptl_crystal_F_000 1874.0 _chemical_compound_source 'Trichoderma Viride' 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 'Invariom modelling (Acta Cryst. A61, 314--320)' H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)' N N 0.0061 0.0033 'Invariom modelling (Acta Cryst. A61, 314--320)' O O 0.0106 0.0060 'Invariom modelling (Acta Cryst. A61, 314--320)' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _cell_measurement_temperature 150 _cell_formula_units_Z 1.0 _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z _cell_length_a 9.490(9) _cell_length_b 16.85(2) _cell_length_c 31.68(3) _cell_angle_alpha 95.77(5) _cell_angle_beta 98.07(5) _cell_angle_gamma 99.45(5) _cell_volume 4908(8) #Comment: the unit cell given in the file 1m24.pdb was used. #It differs from the unit cell given in the article: #Chugh et al. 2002, Biochemistry, 41, 12934. #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.6883 #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'Koritsanszky et al, (2003)' _computing_molecular_graphics 'Koritsanszky et al, (2003)' _computing_publication_material 'Koritsanszky et al, (2003)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _reflns_threshold_expression F>3(\s)F _reflns_number_total 14153 _reflns_number_gt 10715 _refine_ls_hydrogen_treatment mixed _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w1 = Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^)) where calc w2 = 1/[s^2^(Fo^2^) + (0.07 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)] where P = (0.3333 Fo^2^ + 0.6667 Fc^2^) ; _refine_ls_extinction_method none _refine_ls_number_reflns 10715 _refine_ls_number_parameters 2097 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0711 _refine_ls_R_factor_gt 0.046 _refine_ls_wR_factor_ref 0.0539 _refine_ls_goodness_of_fit_ref 3.3171 _refine_ls_shift/su_max 0.0006 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags O01Z' O Uani 0.9338(6) 0.5640(3) 0.9078(2) 1.000 0.0625(19) . . O02U' O Uani 1.1553(6) 0.4729(3) 0.8569(2) 1.000 0.0557(18) . . O03G' O Uani 0.8645(6) 0.3299(3) 0.7968(2) 1.000 0.0424(16) . . O04U' O Uani 0.6771(6) 0.4614(3) 0.75620(10) 1.000 0.0446(16) . . O05L' O Uani 0.9662(6) 0.5468(3) 0.71360(10) 1.000 0.0418(16) . . O06U' O Uani 1.0397(5) 0.3867(3) 0.66020(10) 1.000 0.0461(16) . . O07Q' O Uani 0.6719(5) 0.3427(3) 0.60480(10) 1.000 0.0332(16) . . O07QE O Uani 0.5344(9) 0.0976(5) 0.7076(2) 1.000 0.108(3) . . O08U' O Uani 0.6682(6) 0.5132(3) 0.56520(10) 1.000 0.0425(16) . . O09U' O Uani 0.9585(5) 0.4996(3) 0.51890(10) 1.000 0.0371(16) . . O10U' O Uani 0.8620(5) 0.3185(3) 0.46530(10) 1.000 0.0303(14) . . O11A' O Uani 0.5246(5) 0.3565(3) 0.40710(10) 1.000 0.0396(16) . . O12A' O Uani 0.8279(5) 0.5231(3) 0.35990(10) 1.000 0.0323(14) . . O13U' O Uani 1.0971(5) 0.4376(3) 0.31990(10) 1.000 0.0312(14) . . O14P' O Uani 0.8622(5) 0.3738(3) 0.21680(10) 1.000 0.0312(14) . . O15L' O Uani 0.9798(5) 0.5547(3) 0.19290(10) 1.000 0.0339(14) . . O16U' O Uani 1.3400(5) 0.5648(3) 0.20230(10) 1.000 0.0354(14) . . O17U' O Uani 1.3159(5) 0.3678(3) 0.14270(10) 1.000 0.0368(14) . . O18Q' O Uani 1.0922(6) 0.4736(4) 0.0438(2) 1.000 0.068(2) . . O18QE1 O Uani 0.5802(6) 0.3123(5) 0.0730(2) 1.000 0.085(2) . . O19Z O Uani 1.4615(9) 0.4848(7) 0.0593(2) 1.000 0.143(4) . . N02U' N Uani 1.0962(7) 0.5344(4) 0.9608(2) 1.000 0.055(2) . . N03G' N Uani 1.0579(7) 0.3932(4) 0.9016(2) 1.000 0.045(2) . . N04U' N Uani 0.7814(6) 0.3885(4) 0.8532(2) 1.000 0.0392(19) . . N05L' N Uani 0.8480(6) 0.5254(4) 0.8116(2) 1.000 0.0380(17) . . N06U' N Uani 1.0619(6) 0.4796(4) 0.7652(2) 1.000 0.0377(18) . . N07Q' N Uani 0.8845(6) 0.3578(3) 0.7066(2) 1.000 0.0349(17) . . N07QE N Uani 0.33681 0.11419 0.66697 1.000 0.2656 . . N08U' N Uani 0.6737(6) 0.4344(3) 0.6624(2) 1.000 0.0331(16) . . N09U' N Uani 0.8575(6) 0.5382(3) 0.6195(2) 1.000 0.0354(17) . . N10U' N Uani 0.9599(6) 0.4176(3) 0.5705(2) 1.000 0.0308(16) . . N11A' N Uani 0.7137(6) 0.3472(3) 0.5123(2) 1.000 0.0265(16) . . N12A' N Uani 0.6828(6) 0.4548(3) 0.4520(2) 1.000 0.0274(17) . . N13U' N Uani 0.9255(6) 0.4578(3) 0.4123(2) 1.000 0.0292(16) . . N14P' N Uani 0.8939(6) 0.3582(3) 0.3306(2) 1.000 0.0258(16) . . N15L' N Uani 0.8116(6) 0.4600(3) 0.2690(2) 1.000 0.0236(16) . . N16U' N Uani 1.0626(6) 0.5787(3) 0.2645(2) 1.000 0.0286(17) . . N17U' N Uani 1.2276(5) 0.4688(3) 0.2371(2) 1.000 0.0228(16) . . N18Q' N Uani 1.1177(6) 0.4190(3) 0.1518(2) 1.000 0.0308(16) . . N18UE2 N Uani 0.6115(6) 0.3384(4) 0.1447(2) 1.000 0.0464(19) . . N19V' N Uani 1.2391(7) 0.5320(4) 0.1043(2) 1.000 0.051(2) . . C01Z' C Uani 0.9690(10) 0.55600 0.94700 1.000 0.056(3) . . C01ZB C Uani 0.8720(10) 0.5710(10) 0.97900 1.000 0.074(3) . . C02UA C Uani 1.2043(9) 0.5251(5) 0.9327(2) 1.000 0.054(3) . . C02U' C Uani 1.1334(7) 0.4612(5) 0.8938(2) 1.000 0.043(3) . . C02UB1 C Uani 1.3261(9) 0.4903(6) 0.9576(2) 1.000 0.068(3) . . C02UB2 C Uani 1.2670(10) 0.6050(10) 0.91900 1.000 0.077(4) . . C03GA C Uani 0.9967(8) 0.3285(4) 0.8669(2) 1.000 0.043(2) . . C03G' C Uani 0.8728(8) 0.3491(4) 0.8360(2) 1.000 0.039(2) . . C04UA C Uani 0.6634(8) 0.4163(4) 0.8262(2) 1.000 0.043(2) . . C04U' C Uani 0.7299(8) 0.4686(4) 0.7948(2) 1.000 0.039(2) . . C04UB1 C Uani 0.5919(8) 0.4699(5) 0.8558(2) 1.000 0.051(3) . . C04UB2 C Uani 0.5525(8) 0.3444(5) 0.8026(2) 1.000 0.051(3) . . C05UA C Uani 0.9163(8) 0.5803(4) 0.7849(2) 1.000 0.042(2) . . C05L' C Uani 0.9838(7) 0.5342(4) 0.7514(2) 1.000 0.037(2) . . C05LB C Uani 1.0255(8) 0.6479(4) 0.8143(2) 1.000 0.047(3) . . C05LC C Uani 1.0678(9) 0.7248(5) 0.7934(2) 1.000 0.058(3) . . C05LD1 C Uani 1.1370(10) 0.79400 0.82800 1.000 0.078(3) . . C05LD2 C Uani 1.1680(10) 0.7160(10) 0.76100 1.000 0.077(3) . . C06UA C Uani 1.1281(7) 0.4284(5) 0.7363(2) 1.000 0.041(2) . . C06U' C Uani 1.0122(8) 0.3907(4) 0.6977(2) 1.000 0.039(2) . . C06UB1 C Uani 1.1747(8) 0.3607(5) 0.7598(2) 1.000 0.051(3) . . C06UB2 C Uani 1.2577(8) 0.4793(5) 0.7222(2) 1.000 0.061(3) . . C07QA C Uani 0.7689(7) 0.3112(4) 0.6734(2) 1.000 0.036(2) . . C07Q' C Uani 0.7011(7) 0.3654(4) 0.6438(2) 1.000 0.0290(19) . . C07QB C Uani 0.6622(8) 0.2606(5) 0.6946(2) 1.000 0.047(2) . . C07QC C Uani 0.5500(9) 0.2008(5) 0.6616(2) 1.000 0.065(3) . . C07QD C Uani 0.4730(10) 0.1360(10) 0.68200 1.000 0.084(4) . . C08UA C Uani 0.6154(7) 0.4935(4) 0.6367(2) 1.000 0.035(2) . . C08U' C Uani 0.7157(8) 0.5149(4) 0.6035(2) 1.000 0.035(2) . . C08UB1 C Uani 0.6179(9) 0.5705(5) 0.6679(2) 1.000 0.054(3) . . C08UB2 C Uani 0.4619(8) 0.4600(5) 0.6144(2) 1.000 0.048(2) . . C09UA C Uani 0.9663(8) 0.5614(4) 0.5922(2) 1.000 0.037(2) . . C09U' C Uani 0.9585(7) 0.4891(4) 0.5566(2) 1.000 0.032(2) . . C09UB1 C Uani 1.1167(8) 0.5751(5) 0.6203(2) 1.000 0.052(3) . . C09UB2 C Uani 0.9435(9) 0.6370(4) 0.5715(2) 1.000 0.058(3) . . C10UA C Uani 0.9644(7) 0.3458(4) 0.5414(2) 1.000 0.0307(19) . . C10U' C Uani 0.8419(7) 0.3371(4) 0.5025(2) 1.000 0.0280(19) . . C10UB1 C Uani 0.9347(8) 0.2705(4) 0.5640(2) 1.000 0.039(2) . . C10UB2 C Uani 1.1122(7) 0.3514(5) 0.5270(2) 1.000 0.045(2) . . C11UA C Uani 0.5847(7) 0.3314(4) 0.4793(2) 1.000 0.0273(19) . . C11A' C Uani 0.5985(7) 0.3824(4) 0.4427(2) 1.000 0.0252(19) . . C11AB C Uani 0.4544(7) 0.3449(4) 0.4996(2) 1.000 0.031(2) . . C12UA C Uani 0.7046(7) 0.5104(4) 0.4205(2) 1.000 0.031(2) . . C12A' C Uani 0.8250(7) 0.4960(4) 0.3950(2) 1.000 0.0280(19) . . C12AB C Uani 0.7354(9) 0.5973(4) 0.4424(2) 1.000 0.050(3) . . C13UA C Uani 1.0532(7) 0.4488(4) 0.3927(2) 1.000 0.031(2) . . C13U' C Uani 1.0143(7) 0.4141(4) 0.3447(2) 1.000 0.0241(19) . . C13UB1 C Uani 1.1342(8) 0.3889(5) 0.4158(2) 1.000 0.042(2) . . C13UB2 C Uani 1.1569(8) 0.5310(4) 0.3979(2) 1.000 0.043(2) . . C14UA C Uani 0.8633(7) 0.3269(4) 0.2846(2) 1.000 0.0276(19) . . C14P' C Uani 0.8466(6) 0.3904(4) 0.2541(2) 1.000 0.0212(17) . . C14PB C Uani 0.7247(8) 0.2656(4) 0.2803(2) 1.000 0.037(2) . . C14PC C Uani 0.7314(8) 0.2359(4) 0.3243(2) 1.000 0.042(2) . . C14PD C Uani 0.7906(7) 0.3145(4) 0.3544(2) 1.000 0.033(2) . . C15UA C Uani 0.8067(7) 0.5235(4) 0.2403(2) 1.000 0.0235(17) . . C15L' C Uani 0.9578(7) 0.5532(3) 0.2298(2) 1.000 0.0237(17) . . C15LB C Uani 0.7438(7) 0.5926(4) 0.2605(2) 1.000 0.0284(17) . . C15LC C Uani 0.7566(7) 0.6667(4) 0.2365(2) 1.000 0.0324(19) . . C15LD1 C Uani 0.6866(8) 0.6468(4) 0.1896(2) 1.000 0.041(2) . . C15LD2 C Uani 0.6879(8) 0.7316(4) 0.2595(2) 1.000 0.049(3) . . C16UA C Uani 1.2123(7) 0.6094(4) 0.2588(2) 1.000 0.0294(17) . . C16U' C Uani 1.2649(7) 0.5455(4) 0.2299(2) 1.000 0.0258(19) . . C16UB1 C Uani 1.3076(7) 0.6209(4) 0.3037(2) 1.000 0.043(2) . . C16UB2 C Uani 1.2228(8) 0.6903(4) 0.2400(2) 1.000 0.045(2) . . C17UA C Uani 1.2796(7) 0.4007(4) 0.2158(2) 1.000 0.0238(17) . . C17U' C Uani 1.2411(7) 0.3957(4) 0.1664(2) 1.000 0.0290(19) . . C17UB1 C Uani 1.2020(7) 0.3224(4) 0.2285(2) 1.000 0.0323(19) . . C17UB2 C Uani 1.4435(7) 0.4082(4) 0.2285(2) 1.000 0.037(2) . . C18UA C Uani 1.0597(7) 0.4111(4) 0.1061(2) 1.000 0.036(2) . . C18Q' C Uani 1.1335(8) 0.4765(5) 0.0824(2) 1.000 0.048(3) . . C18QB C Uani 0.8964(7) 0.4055(4) 0.1003(2) 1.000 0.038(2) . . C18QC C Uani 0.8204(7) 0.3248(4) 0.1106(2) 1.000 0.037(2) . . C18QD C Uani 0.6628(8) 0.3240(5) 0.1084(2) 1.000 0.047(2) . . C19UA C Uani 1.3335(9) 0.5895(5) 0.0848(2) 1.000 0.064(3) . . C19VB C Uani 1.3450(10) 0.6750(10) 0.10900 1.000 0.093(4) . . C19VC1 C Uani 1.442(2) 0.7390(10) 0.08900 1.000 0.173(6) . . C19VC2 C Uani 1.1960(10) 0.6970(10) 0.11000 1.000 0.118(6) . . C19Z2 C Uani 1.4780(10) 0.5630(10) 0.08300 1.000 0.091(4) . . O1010 O Uani 0.33746 0.36506 0.05744 0.250 0.0785 . . O20Z' O Uani -0.3838(9) -0.0959(4) -0.2559(2) 1.000 0.098(3) . . O21U' O Uani -0.0647(8) -0.0207(4) -0.2134(2) 1.000 0.083(3) . . O22G' O Uani -0.1788(6) 0.1324(3) -0.1496(2) 1.000 0.0520(17) . . O23U' O Uani -0.4215(6) 0.0155(3) -0.1072(2) 1.000 0.0491(17) . . O26' O Uani -0.1811(5) 0.1232(3) 0.04390(10) 1.000 0.0376(16) . . O24L' O Uani -0.1491(6) -0.0940(3) -0.0673(2) 1.000 0.0512(16) . . O25U' O Uani 0.0859(6) 0.0608(3) -0.01500(10) 1.000 0.0504(16) . . O26QE O Uani -0.2436(8) 0.3758(4) -0.0582(2) 1.000 0.081(3) . . O27U' O Uani -0.2661(6) -0.0419(3) 0.0829(2) 1.000 0.0469(16) . . O28U' O Uani 0.0728(6) -0.0499(3) 0.12720(10) 1.000 0.0465(16) . . O29U' O Uani 0.1640(5) 0.1374(3) 0.18170(10) 1.000 0.0303(12) . . O30A' O Uani -0.1360(6) 0.0958(3) 0.24420(10) 1.000 0.0458(16) . . O31A' O Uani 0.1296(6) -0.0628(3) 0.28940(10) 1.000 0.0404(14) . . O32U' O Uani 0.4757(5) 0.0330(3) 0.33320(10) 1.000 0.0327(14) . . O33P' O Uani 0.3654(5) 0.0796(3) 0.43770(10) 1.000 0.0306(12) . . O34L' O Uani 0.3924(5) -0.1070(3) 0.45380(10) 1.000 0.0359(14) . . O35U' O Uani 0.7409(5) -0.1067(3) 0.44760(10) 1.000 0.0393(16) . . O36U' O Uani 0.8845(5) 0.0739(3) 0.51120(10) 1.000 0.0353(14) . . O37Q' O Uani 0.7014(7) -0.0211(4) 0.6019(2) 1.000 0.066(2) . . O37QE O Uani 0.2635(6) 0.1761(4) 0.5796(2) 1.000 0.0641(18) . . O38Z O Uani 0.7430(10) -0.22900 0.50400 1.000 0.122(4) . . N21U' N Uani -0.2770(10) -0.0750(10) -0.31200 1.000 0.081(3) . . N22G' N Uani -0.1407(7) 0.0665(4) -0.2562(2) 1.000 0.056(2) . . N23U' N Uani -0.3578(7) 0.0817(4) -0.2045(2) 1.000 0.050(2) . . N24L' N Uani -0.3549(7) -0.0560(4) -0.1619(2) 1.000 0.044(2) . . N25U' N Uani -0.0672(7) -0.0275(4) -0.1192(2) 1.000 0.045(2) . . N26Q' N Uani -0.0864(6) 0.1018(4) -0.0597(2) 1.000 0.0397(19) . . N26QE N Uani -0.3690(7) 0.3833(4) -0.0039(2) 1.000 0.062(2) . . N27U' N Uani -0.3023(6) 0.0357(3) -0.0137(2) 1.000 0.0360(17) . . N28U' N Uani -0.1537(7) -0.0750(4) 0.0274(2) 1.000 0.0399(17) . . N29U' N Uani 0.0812(6) 0.0355(3) 0.0768(2) 1.000 0.0345(17) . . N30A' N Uani -0.0498(6) 0.1110(3) 0.1381(2) 1.000 0.0313(17) . . N31A' N Uani -0.0713(6) 0.0024(3) 0.1977(2) 1.000 0.0314(16) . . N32U' N Uani 0.2064(6) 0.0167(3) 0.2411(2) 1.000 0.0318(16) . . N33P' N Uani 0.3030(6) 0.1080(3) 0.3254(2) 1.000 0.0274(16) . . N34L' N Uani 0.2173(6) -0.0005(3) 0.3824(2) 1.000 0.0251(16) . . N35U' N Uani 0.4054(6) -0.1193(3) 0.3828(2) 1.000 0.0339(17) . . N36U' N Uani 0.6587(6) -0.0092(3) 0.4134(2) 1.000 0.0252(16) . . N37Q' N Uani 0.6415(6) 0.0441(3) 0.4981(2) 1.000 0.0254(16) . . N37QE N Uani 0.20001 0.12738 0.51007 1.000 0.0482 . . N38V' N Uani 0.6038(8) -0.0984(4) 0.5380(2) 1.000 0.054(2) . . C20Z' C Uani -0.3850(10) -0.0880(10) -0.29500 1.000 0.089(6) . . C20ZB C Uani -0.5330(10) -0.0980(10) -0.32400 1.000 0.121(6) . . C21UA C Uani -0.1330(10) -0.0700(10) -0.28900 1.000 0.068(3) . . C21U' C Uani -0.1116(9) -0.0057(5) -0.2493(2) 1.000 0.061(3) . . C21UB1 C Uani -0.018(2) -0.0380(10) -0.31900 1.000 0.133(8) . . C21UB2 C Uani -0.1040(10) -0.1510(10) -0.27700 1.000 0.093(6) . . C22GA C Uani -0.1189(9) 0.1319(5) -0.2203(2) 1.000 0.051(3) . . C22G' C Uani -0.2231(8) 0.1150(4) -0.1881(2) 1.000 0.047(3) . . C23UA C Uani -0.4666(8) 0.0608(5) -0.1768(2) 1.000 0.045(3) . . C23U' C Uani -0.4100(8) 0.0050(4) -0.1453(2) 1.000 0.042(2) . . C23UB1 C Uani -0.6052(8) 0.0110(5) -0.2053(2) 1.000 0.055(3) . . C23UB2 C Uani -0.5007(9) 0.1363(5) -0.1533(2) 1.000 0.058(3) . . C24LA C Uani -0.3052(8) -0.1151(4) -0.1350(2) 1.000 0.044(2) . . C24L' C Uani -0.1636(8) -0.0771(4) -0.1042(2) 1.000 0.043(3) . . C24LB C Uani -0.2843(8) -0.1906(4) -0.1625(2) 1.000 0.047(3) . . C24LG C Uani -0.4247(8) -0.2457(5) -0.1815(2) 1.000 0.055(3) . . C24LD1 C Uani -0.3970(10) -0.3100(10) -0.21700 1.000 0.093(4) . . C24LD2 C Uani -0.4930(10) -0.2910(10) -0.14900 1.000 0.083(4) . . C25UA C Uani 0.0665(8) 0.0170(5) -0.0910(2) 1.000 0.046(2) . . C25U' C Uani 0.0196(8) 0.0608(4) -0.0515(2) 1.000 0.040(2) . . C25UB1 C Uani 0.1388(9) 0.0811(6) -0.1159(2) 1.000 0.066(3) . . C25UB2 C Uani 0.1686(9) -0.0397(6) -0.0779(2) 1.000 0.069(3) . . C26QA C Uani -0.1275(7) 0.1519(4) -0.0253(2) 1.000 0.035(2) . . C26Q' C Uani -0.2065(7) 0.1023(4) 0.0049(2) 1.000 0.036(2) . . C26QB C Uani -0.2108(8) 0.2136(4) -0.0437(2) 1.000 0.044(2) . . C26QC C Uani -0.2260(10) 0.27900 -0.00900 1.000 0.057(3) . . C26D C Uani -0.2841(9) 0.3489(5) -0.0261(2) 1.000 0.054(3) . . C27UA C Uani -0.3764(7) -0.0212(4) 0.0118(2) 1.000 0.036(2) . . C27U' C Uani -0.2581(8) -0.0467(4) 0.0447(2) 1.000 0.042(2) . . C27UB1 C Uani -0.4561(8) -0.0960(5) -0.0187(2) 1.000 0.050(3) . . C27UB2 C Uani -0.4807(8) 0.0173(5) 0.0352(2) 1.000 0.050(3) . . C28UA C Uani -0.0378(8) -0.1050(5) 0.0543(2) 1.000 0.047(2) . . C28U' C Uani 0.0428(8) -0.0363(5) 0.0890(2) 1.000 0.040(3) . . C28UB1 C Uani 0.0695(9) -0.1276(5) 0.0252(2) 1.000 0.057(3) . . C28UB2 C Uani -0.1030(10) -0.17900 0.07400 1.000 0.063(3) . . C29UA C Uani 0.1691(7) 0.1051(4) 0.1058(2) 1.000 0.0318(19) . . C29U' C Uani 0.0925(7) 0.1183(4) 0.1455(2) 1.000 0.029(2) . . C29UB1 C Uani 0.1715(8) 0.1805(4) 0.0834(2) 1.000 0.047(2) . . C29UB2 C Uani 0.3220(8) 0.0923(5) 0.1195(2) 1.000 0.054(3) . . C30AA C Uani -0.1303(7) 0.1278(4) 0.1726(2) 1.000 0.032(2) . . C30A' C Uani -0.1112(7) 0.0730(4) 0.2083(2) 1.000 0.033(2) . . C30AB C Uani -0.2897(7) 0.1184(4) 0.1546(2) 1.000 0.043(3) . . C31AA C Uani -0.0443(7) -0.0531(4) 0.2290(2) 1.000 0.038(2) . . C31A' C Uani 0.1061(7) -0.0322(4) 0.2562(2) 1.000 0.0298(19) . . C31AB C Uani -0.0604(9) -0.1392(4) 0.2052(2) 1.000 0.055(3) . . C32UA C Uani 0.3602(7) 0.0285(4) 0.2603(2) 1.000 0.034(2) . . C32U' C Uani 0.3810(7) 0.0565(4) 0.3095(2) 1.000 0.0266(19) . . C32UB1 C Uani 0.4462(7) 0.0952(5) 0.2402(2) 1.000 0.046(2) . . C32UB2 C Uani 0.4168(8) -0.0505(5) 0.2523(2) 1.000 0.053(3) . . C33PA C Uani 0.3326(7) 0.1358(4) 0.3721(2) 1.000 0.0281(19) . . C33P' C Uani 0.3062(6) 0.0683(4) 0.3993(2) 1.000 0.0230(17) . . C33PB C Uani 0.2305(8) 0.1956(4) 0.3781(2) 1.000 0.0354(19) . . C33PC C Uani 0.2121(8) 0.2282(4) 0.3348(2) 1.000 0.042(3) . . C33PD C Uani 0.1990(7) 0.1524(4) 0.3033(2) 1.000 0.036(2) . . C34LA C Uani 0.1987(7) -0.0698(4) 0.4063(2) 1.000 0.0272(17) . . C34L' C Uani 0.3425(7) -0.0997(4) 0.4171(2) 1.000 0.0272(17) . . C34LB C Uani 0.0806(7) -0.1377(4) 0.3807(2) 1.000 0.0316(17) . . C34JC C Uani 0.0709(8) -0.2187(4) 0.3967(2) 1.000 0.044(2) . . C34LD1 C Uani 0.0350(9) -0.2165(5) 0.4429(2) 1.000 0.059(3) . . C34LD2 C Uani -0.0428(8) -0.2807(4) 0.3650(3) 1.000 0.055(3) . . C35UA C Uani 0.5409(7) -0.1482(4) 0.3879(2) 1.000 0.035(2) . . C35U' C Uani 0.6558(7) -0.0859(4) 0.4200(2) 1.000 0.0311(19) . . C35UB1 C Uani 0.5940(8) -0.1513(5) 0.3440(2) 1.000 0.052(3) . . C35UB2 C Uani 0.5261(9) -0.2312(4) 0.4034(2) 1.000 0.054(3) . . C36UA C Uani 0.7711(7) 0.0566(4) 0.4372(2) 1.000 0.0262(17) . . C36U' C Uani 0.7700(7) 0.0571(4) 0.4856(2) 1.000 0.0251(19) . . C36UB1 C Uani 0.7323(8) 0.1375(4) 0.4247(2) 1.000 0.038(2) . . C36UB2 C Uani 0.9186(7) 0.0479(4) 0.4257(2) 1.000 0.042(2) . . C37QA C Uani 0.6277(7) 0.0492(4) 0.5435(2) 1.000 0.029(2) . . C37Q' C Uani 0.6516(8) -0.0278(4) 0.5631(2) 1.000 0.040(2) . . C37QB C Uani 0.4785(7) 0.0649(4) 0.5502(2) 1.000 0.0275(19) . . C37QC C Uani 0.4515(7) 0.1472(4) 0.5406(2) 1.000 0.0303(19) . . C37QD C Uani 0.29784 0.15290 0.54550 1.000 0.0375 . . C38VA C Uani 0.60974 -0.17631 0.55409 1.000 0.0648 . . C38VB C Uani 0.46506 -0.23089 0.54110 1.000 0.1676 . . C38VC1 C Uani 0.46712 -0.31918 0.55241 1.000 0.2323 . . C38VC2 C Uani 0.33430 -0.20599 0.54812 1.000 0.1504 . . C38T C Uani 0.72935 -0.20733 0.54468 1.000 0.1817 . . O1070 O Uani 0.10817 0.33560 -0.01205 0.550 0.1405 . . N391 N Uani 0.181(2) 0.2810(10) -0.0300(10) 0.473 0.108(8) . . C392 C Uani 0.26127 0.24690 -0.02520 0.473 0.0627 . . C393 C Uani 0.37337 0.20292 -0.01477 0.473 0.0783 . . N401 N Uani 0.147(5) -0.051(4) 0.6160(10) 0.527 0.50(4) . . C402 C Uani 0.10531 -0.06419 0.57809 0.527 0.1620 . . C403 C Uani 0.02158 -0.08357 0.54102 0.527 0.2636 . . O1020 O Uani -0.15520 0.12378 -0.34210 0.750 0.1243 . . O1030 O Uani -0.21311 0.03395 0.31775 0.500 0.0620 . . O1040 O Uani 0.13707 0.22110 0.65190 0.550 0.1478 . . O1050 O Uani 0.01317 0.10073 0.61107 0.450 0.2624 . . O1060 O Uani 0.41081 0.42586 0.33459 0.450 0.0697 . . H01ZB1 H Uiso 0.9070(10) 0.5440(10) 1.00800 1.000 0.152(4) . . H01ZB2 H Uiso 0.7610(10) 0.5420(10) 0.96600 1.000 0.152(4) . . H02U' H Uiso 1.1173(7) 0.5241(4) 0.9916(2) 1.000 0.112(3) . . H02UB1 H Uiso 1.2811(9) 0.4328(6) 0.9679(2) 1.000 0.143(3) . . H02UB2 H Uiso 1.3781(9) 0.5332(6) 0.9858(2) 1.000 0.143(3) . . H02UB3 H Uiso 1.4062(9) 0.4802(6) 0.9369(2) 1.000 0.143(3) . . H02UB4 H Uiso 1.3260(10) 0.6460(10) 0.94700 1.000 0.156(5) . . H02UB5 H Uiso 1.1800(10) 0.6320(10) 0.90300 1.000 0.156(5) . . H01ZB3 H Uiso 0.8780(10) 0.6360(10) 0.98700 1.000 0.152(4) . . H03G' H Uiso 1.0423(7) 0.3855(4) 0.9318(2) 1.000 0.090(3) . . H03GA1 H Uiso 0.9566(8) 0.2736(4) 0.8808(2) 1.000 0.088(3) . . H03GA2 H Uiso 1.0825(8) 0.3151(4) 0.8488(2) 1.000 0.088(3) . . H04U' H Uiso 0.7918(6) 0.3998(4) 0.8854(2) 1.000 0.082(2) . . H04UB1 H Uiso 0.5459(8) 0.4340(5) 0.8791(2) 1.000 0.102(3) . . H04UB2 H Uiso 0.5057(8) 0.4926(5) 0.8365(2) 1.000 0.102(3) . . H04UB3 H Uiso 0.6727(8) 0.5210(5) 0.8729(2) 1.000 0.102(3) . . H04UB4 H Uiso 0.4971(8) 0.3133(5) 0.8259(2) 1.000 0.104(3) . . H04UB5 H Uiso 0.6074(8) 0.3026(5) 0.7852(2) 1.000 0.104(3) . . H04UB6 H Uiso 0.4735(8) 0.3659(5) 0.7800(2) 1.000 0.104(3) . . H05L' H Uiso 0.8889(6) 0.5296(4) 0.8430(2) 1.000 0.077(2) . . H05UA H Uiso 0.8319(8) 0.6082(4) 0.7677(2) 1.000 0.086(3) . . H05LB1 H Uiso 0.9788(8) 0.6642(4) 0.8429(2) 1.000 0.096(3) . . H05LB2 H Uiso 1.1233(8) 0.6242(4) 0.8249(2) 1.000 0.096(3) . . H05LC H Uiso 0.9687(9) 0.7407(5) 0.7770(2) 1.000 0.118(4) . . H05LD1 H Uiso 1.0670(10) 0.79700 0.85300 1.000 0.155(5) . . H05LD2 H Uiso 1.1530(10) 0.85100 0.81400 1.000 0.155(5) . . H05LD3 H Uiso 1.2420(10) 0.78300 0.84300 1.000 0.155(5) . . H05LD4 H Uiso 1.1150(10) 0.6680(10) 0.73500 1.000 0.154(5) . . H05LD5 H Uiso 1.2670(10) 0.6990(10) 0.77700 1.000 0.154(5) . . H05LD6 H Uiso 1.1930(10) 0.7730(10) 0.74800 1.000 0.154(5) . . H06U' H Uiso 1.0759(6) 0.4733(4) 0.7967(2) 1.000 0.075(3) . . H06UB1 H Uiso 1.0806(8) 0.3254(5) 0.7698(2) 1.000 0.101(4) . . H06UB2 H Uiso 1.2548(8) 0.3867(5) 0.7882(2) 1.000 0.101(4) . . H06UB3 H Uiso 1.2225(8) 0.3212(5) 0.7386(2) 1.000 0.101(4) . . H06UB4 H Uiso 1.2204(8) 0.5256(5) 0.7039(2) 1.000 0.120(4) . . H06UB5 H Uiso 1.3101(8) 0.4401(5) 0.7022(2) 1.000 0.120(4) . . H06UB6 H Uiso 1.3348(8) 0.5085(5) 0.7506(2) 1.000 0.120(4) . . H07Q' H Uiso 0.8669(6) 0.3646(3) 0.7373(2) 1.000 0.069(2) . . H07QA H Uiso 0.8179(7) 0.2695(4) 0.6534(2) 1.000 0.072(3) . . H07QB1 H Uiso 0.6070(8) 0.3001(5) 0.7134(2) 1.000 0.092(4) . . H07QB2 H Uiso 0.7200(8) 0.2267(5) 0.7167(2) 1.000 0.092(4) . . H07QC1 H Uiso 0.4704(9) 0.2335(5) 0.6464(2) 1.000 0.130(5) . . H07QC2 H Uiso 0.6036(9) 0.1745(5) 0.6367(2) 1.000 0.130(5) . . H07QE1 H Uiso 0.27972 0.06525 0.67645 1.000 0.5350 . . H07QE2 H Uiso 0.29026 0.14660 0.64580 1.000 0.5350 . . H08U' H Uiso 0.6930(6) 0.4465(3) 0.6946(2) 1.000 0.066(2) . . H08UB1 H Uiso 0.7272(9) 0.5911(5) 0.6859(2) 1.000 0.107(4) . . H08UB2 H Uiso 0.5426(9) 0.5566(5) 0.6904(2) 1.000 0.107(4) . . H08UB3 H Uiso 0.5858(9) 0.6182(5) 0.6497(2) 1.000 0.107(4) . . H08UB4 H Uiso 0.4606(8) 0.4033(5) 0.5941(2) 1.000 0.095(4) . . H08UB5 H Uiso 0.4229(8) 0.5039(5) 0.5946(2) 1.000 0.095(4) . . H08UB6 H Uiso 0.3918(8) 0.4482(5) 0.6385(2) 1.000 0.095(4) . . H09U' H Uiso 0.8900(6) 0.5400(3) 0.6513(2) 1.000 0.071(2) . . H09UB1 H Uiso 1.1308(8) 0.5201(5) 0.6348(2) 1.000 0.101(4) . . H09UB2 H Uiso 1.1249(8) 0.6253(5) 0.6458(2) 1.000 0.101(4) . . H09UB3 H Uiso 1.2011(8) 0.5894(5) 0.6006(2) 1.000 0.101(4) . . H09UB4 H Uiso 0.8409(9) 0.6239(4) 0.5493(2) 1.000 0.116(4) . . H09UB5 H Uiso 1.0325(9) 0.6557(4) 0.5541(2) 1.000 0.116(4) . . H09UB6 H Uiso 0.9401(9) 0.6856(4) 0.5968(2) 1.000 0.116(4) . . H10U' H Uiso 0.9576(6) 0.4124(3) 0.6018(2) 1.000 0.061(2) . . H10UB1 H Uiso 0.8335(8) 0.2691(4) 0.5769(2) 1.000 0.078(3) . . H10UB2 H Uiso 1.0233(8) 0.2721(4) 0.5903(2) 1.000 0.078(3) . . H10UB3 H Uiso 0.9261(8) 0.2159(4) 0.5413(2) 1.000 0.078(3) . . H10UB4 H Uiso 1.1401(7) 0.4094(5) 0.5148(2) 1.000 0.089(4) . . H10UB5 H Uiso 1.1092(7) 0.3016(5) 0.5018(2) 1.000 0.089(4) . . H10UB6 H Uiso 1.1934(7) 0.3473(5) 0.5545(2) 1.000 0.089(4) . . H11A' H Uiso 0.7051(6) 0.3658(3) 0.5429(2) 1.000 0.053(2) . . H11AA H Uiso 0.5672(7) 0.2672(4) 0.4657(2) 1.000 0.054(3) . . H11AB1 H Uiso 0.4424(7) 0.3056(4) 0.5247(2) 1.000 0.061(3) . . H11AB2 H Uiso 0.3576(7) 0.3303(4) 0.4750(2) 1.000 0.061(3) . . H11AB3 H Uiso 0.4689(7) 0.4083(4) 0.5136(2) 1.000 0.061(3) . . H12A' H Uiso 0.7338(6) 0.4720(3) 0.4824(2) 1.000 0.054(2) . . H12AA H Uiso 0.6032(7) 0.5023(4) 0.3976(2) 1.000 0.062(3) . . H12AB1 H Uiso 0.6421(9) 0.6099(4) 0.4569(2) 1.000 0.096(4) . . H12AB2 H Uiso 0.7571(9) 0.6389(4) 0.4188(2) 1.000 0.096(4) . . H12AB3 H Uiso 0.8301(9) 0.6053(4) 0.4675(2) 1.000 0.096(4) . . H13U' H Uiso 0.9139(6) 0.4341(3) 0.4398(2) 1.000 0.058(2) . . H13UB1 H Uiso 1.1666(8) 0.4119(5) 0.4499(2) 1.000 0.083(4) . . H13UB2 H Uiso 1.2310(8) 0.3826(5) 0.4015(2) 1.000 0.083(4) . . H13UB3 H Uiso 1.0634(8) 0.3298(5) 0.4123(2) 1.000 0.083(4) . . H13UB4 H Uiso 1.1040(8) 0.5738(4) 0.3805(2) 1.000 0.084(3) . . H13UB5 H Uiso 1.2553(8) 0.5227(4) 0.3851(2) 1.000 0.084(3) . . H13UB6 H Uiso 1.1851(8) 0.5546(4) 0.4320(2) 1.000 0.084(3) . . H14PA H Uiso 0.9504(7) 0.2950(4) 0.2767(2) 1.000 0.055(3) . . H14PB1 H Uiso 0.7224(8) 0.2155(4) 0.2553(2) 1.000 0.072(3) . . H14PB2 H Uiso 0.6295(8) 0.2936(4) 0.2728(2) 1.000 0.072(3) . . H14PC1 H Uiso 0.6241(8) 0.2083(4) 0.3299(2) 1.000 0.081(3) . . H14PC2 H Uiso 0.8039(8) 0.1920(4) 0.3281(2) 1.000 0.081(3) . . H14PD1 H Uiso 0.7042(7) 0.3488(4) 0.3598(2) 1.000 0.065(3) . . H14PD2 H Uiso 0.8445(7) 0.3024(4) 0.3856(2) 1.000 0.065(3) . . H15L' H Uiso 0.7890(6) 0.4691(3) 0.2990(2) 1.000 0.047(2) . . H15LA H Uiso 0.7351(7) 0.4967(4) 0.2101(2) 1.000 0.047(3) . . H15LB1 H Uiso 0.7988(7) 0.6106(4) 0.2936(2) 1.000 0.055(3) . . H15LB2 H Uiso 0.6296(7) 0.5705(4) 0.2616(2) 1.000 0.055(3) . . H15LC H Uiso 0.8718(7) 0.6909(4) 0.2378(2) 1.000 0.064(3) . . H15LD1 H Uiso 0.6931(8) 0.7025(4) 0.1745(2) 1.000 0.078(3) . . H15LD2 H Uiso 0.5733(8) 0.6184(4) 0.1877(2) 1.000 0.078(3) . . H15LD3 H Uiso 0.7437(8) 0.6049(4) 0.1732(2) 1.000 0.078(3) . . H15LD4 H Uiso 0.7390(8) 0.7447(4) 0.2932(2) 1.000 0.096(4) . . H15LD5 H Uiso 0.5721(8) 0.7093(4) 0.2577(2) 1.000 0.096(4) . . H15LD6 H Uiso 0.7040(8) 0.7869(4) 0.2440(2) 1.000 0.096(4) . . H16U' H Uiso 1.0383(6) 0.5766(3) 0.2943(2) 1.000 0.057(2) . . H16UB1 H Uiso 1.2726(7) 0.6662(4) 0.3252(2) 1.000 0.084(3) . . H16UB2 H Uiso 1.4211(7) 0.6411(4) 0.3010(2) 1.000 0.084(3) . . H16UB3 H Uiso 1.2959(7) 0.5633(4) 0.3171(2) 1.000 0.084(3) . . H16UB4 H Uiso 1.1818(8) 0.7339(4) 0.2608(2) 1.000 0.089(3) . . H16UB5 H Uiso 1.1578(8) 0.6806(4) 0.2080(2) 1.000 0.089(3) . . H16UB6 H Uiso 1.3357(8) 0.7137(4) 0.2379(2) 1.000 0.089(3) . . H17U' H Uiso 1.1601(5) 0.4570(3) 0.2584(2) 1.000 0.045(2) . . H17UB1 H Uiso 1.0853(7) 0.3175(4) 0.2190(2) 1.000 0.064(3) . . H17UB2 H Uiso 1.2270(7) 0.3228(4) 0.2633(2) 1.000 0.064(3) . . H17UB3 H Uiso 1.2375(7) 0.2704(4) 0.2124(2) 1.000 0.064(3) . . H17UB4 H Uiso 1.4984(7) 0.4623(4) 0.2171(2) 1.000 0.073(3) . . H17UB5 H Uiso 1.4786(7) 0.3545(4) 0.2141(2) 1.000 0.073(3) . . H17UB6 H Uiso 1.4709(7) 0.4133(4) 0.2635(2) 1.000 0.073(3) . . H18Q' H Uiso 1.0622(6) 0.4430(3) 0.1731(2) 1.000 0.061(2) . . H18QA H Uiso 1.0799(7) 0.3527(4) 0.0915(2) 1.000 0.072(3) . . H18QB1 H Uiso 0.8562(7) 0.4128(4) 0.0670(2) 1.000 0.076(3) . . H18QB2 H Uiso 0.8709(7) 0.4548(4) 0.1214(2) 1.000 0.076(3) . . H18QC1 H Uiso 0.8380(7) 0.2753(4) 0.0879(2) 1.000 0.072(3) . . H18QC2 H Uiso 0.8659(7) 0.3147(4) 0.1429(2) 1.000 0.072(3) . . H18QE1 H Uiso 0.5056(6) 0.3398(4) 0.1439(2) 1.000 0.093(3) . . H18QE2 H Uiso 0.6783(6) 0.3476(4) 0.1730(2) 1.000 0.093(3) . . H19V' H Uiso 1.2551(7) 0.5348(4) 0.1366(2) 1.000 0.103(3) . . H19VA H Uiso 1.2822(9) 0.5894(5) 0.0514(2) 1.000 0.127(5) . . H19VB H Uiso 1.3960(10) 0.6750(10) 0.14200 1.000 0.186(7) . . H19VC1 H Uiso 1.435(2) 0.7990(10) 0.10500 1.000 0.340(10) . . H19VC2 H Uiso 1.404(2) 0.7350(10) 0.05400 1.000 0.340(10) . . H19VC3 H Uiso 1.553(2) 0.7290(10) 0.09500 1.000 0.340(10) . . H19VC4 H Uiso 1.2080(10) 0.7510(10) 0.13400 1.000 0.240(8) . . H19VC5 H Uiso 1.1260(10) 0.6460(10) 0.12100 1.000 0.240(8) . . H19VC6 H Uiso 1.1490(10) 0.7090(10) 0.07900 1.000 0.240(8) . . H19Z1 H Uiso 1.5490(10) 0.6070(10) 0.06900 1.000 0.182(6) . . H19Z2 H Uiso 1.5310(10) 0.5600(10) 0.11600 1.000 0.182(6) . . H19Z H Uiso 1.4156(9) 0.4438(7) 0.0744(2) 1.000 0.285(7) . . H02UB6 H Uiso 1.3420(10) 0.5950(10) 0.89600 1.000 0.156(5) . . H20ZB1 H Uiso -0.5170(10) -0.0810(10) -0.35600 1.000 0.247(8) . . H20ZB2 H Uiso -0.5980(10) -0.0590(10) -0.30900 1.000 0.247(8) . . H20ZB3 H Uiso -0.5880(10) -0.1610(10) -0.32700 1.000 0.247(8) . . H21U' H Uiso -0.2890(10) -0.0670(10) -0.34400 1.000 0.162(5) . . H21UB1 H Uiso -0.038(2) 0.0200(10) -0.32900 1.000 0.240(10) . . H21UB2 H Uiso -0.026(2) -0.0830(10) -0.34700 1.000 0.240(10) . . H21UB3 H Uiso 0.091(2) -0.0280(10) -0.30100 1.000 0.240(10) . . H21UB4 H Uiso -0.1070(10) -0.1930(10) -0.30600 1.000 0.193(7) . . H21UB5 H Uiso -0.1880(10) -0.1770(10) -0.25900 1.000 0.193(7) . . H21UB6 H Uiso 0.0020(10) -0.1430(10) -0.25600 1.000 0.193(7) . . H22G' H Uiso -0.1767(7) 0.0773(4) -0.2861(2) 1.000 0.111(3) . . H22GA1 H Uiso -0.1334(9) 0.1887(5) -0.2332(2) 1.000 0.101(4) . . H22GA2 H Uiso -0.0071(9) 0.1402(5) -0.2033(2) 1.000 0.101(4) . . H23U' H Uiso -0.3868(7) 0.0703(4) -0.2366(2) 1.000 0.098(3) . . H23UB1 H Uiso -0.5768(8) -0.0389(5) -0.2252(2) 1.000 0.109(4) . . H23UB2 H Uiso -0.6558(8) 0.0504(5) -0.2258(2) 1.000 0.109(4) . . H23UB3 H Uiso -0.6811(8) -0.0138(5) -0.1849(2) 1.000 0.109(4) . . H23UB4 H Uiso -0.3994(9) 0.1769(5) -0.1390(2) 1.000 0.114(4) . . H23UB5 H Uiso -0.5625(9) 0.1194(5) -0.1280(2) 1.000 0.114(4) . . H23UB6 H Uiso -0.5639(9) 0.1670(5) -0.1759(2) 1.000 0.114(4) . . H24L' H Uiso -0.3477(7) -0.0623(4) -0.1934(2) 1.000 0.087(3) . . H24LA H Uiso -0.3888(8) -0.1338(4) -0.1154(2) 1.000 0.088(3) . . H24LB1 H Uiso -0.2269(8) -0.1721(4) -0.1885(2) 1.000 0.092(3) . . H24LB2 H Uiso -0.2166(8) -0.2239(4) -0.1427(2) 1.000 0.092(3) . . H24LG H Uiso -0.5008(8) -0.2098(5) -0.1958(2) 1.000 0.109(4) . . H24D1 H Uiso -0.3390(10) -0.2790(10) -0.24000 1.000 0.182(6) . . H24D2 H Uiso -0.5010(10) -0.3440(10) -0.23300 1.000 0.182(6) . . H24D3 H Uiso -0.3330(10) -0.3510(10) -0.20200 1.000 0.182(6) . . H24D4 H Uiso -0.5860(10) -0.3360(10) -0.16500 1.000 0.167(6) . . H24D5 H Uiso -0.5280(10) -0.2490(10) -0.12600 1.000 0.167(6) . . H24D6 H Uiso -0.4130(10) -0.3220(10) -0.13200 1.000 0.167(6) . . H25U' H Uiso -0.0835(7) -0.0197(4) -0.1505(2) 1.000 0.089(3) . . H25UB1 H Uiso 0.0617(9) 0.1197(6) -0.1262(2) 1.000 0.131(5) . . H25UB2 H Uiso 0.1731(9) 0.0511(6) -0.1439(2) 1.000 0.131(5) . . H25UB3 H Uiso 0.2333(9) 0.1179(6) -0.0949(2) 1.000 0.131(5) . . H25UB4 H Uiso 0.1077(9) -0.0934(6) -0.0677(2) 1.000 0.136(5) . . H25UB5 H Uiso 0.2521(9) -0.0089(6) -0.0513(2) 1.000 0.136(5) . . H25UB6 H Uiso 0.2197(9) -0.0582(6) -0.1052(2) 1.000 0.136(5) . . H26Q' H Uiso -0.1384(6) 0.0982(4) -0.0899(2) 1.000 0.079(3) . . H26QA H Uiso -0.0267(7) 0.1864(4) -0.0059(2) 1.000 0.071(3) . . H26QB1 H Uiso -0.1536(8) 0.2415(4) -0.0677(2) 1.000 0.084(3) . . H26QB2 H Uiso -0.3180(8) 0.1825(4) -0.0599(2) 1.000 0.084(3) . . H26QC1 H Uiso -0.2990(10) 0.25200 0.01100 1.000 0.112(4) . . H26QC2 H Uiso -0.1210(10) 0.30200 0.01100 1.000 0.112(4) . . H26QE1 H Uiso -0.4034(7) 0.4335(4) -0.0127(2) 1.000 0.122(3) . . H26QE2 H Uiso -0.3994(7) 0.3599(4) 0.0221(2) 1.000 0.122(3) . . H27U' H Uiso -0.3238(6) 0.0244(3) -0.0459(2) 1.000 0.072(3) . . H27UB1 H Uiso -0.3780(8) -0.1248(5) -0.0342(2) 1.000 0.098(4) . . H27UB2 H Uiso -0.5331(8) -0.0776(5) -0.0432(2) 1.000 0.098(4) . . H27UB3 H Uiso -0.5141(8) -0.1389(5) -0.0006(2) 1.000 0.098(4) . . H27UB4 H Uiso -0.4249(8) 0.0749(5) 0.0537(2) 1.000 0.099(4) . . H27UB5 H Uiso -0.5237(8) -0.0231(5) 0.0571(2) 1.000 0.099(4) . . H27UB6 H Uiso -0.5695(8) 0.0282(5) 0.0118(2) 1.000 0.099(4) . . H28U' H Uiso -0.1528(7) -0.0762(4) -0.0044(2) 1.000 0.080(3) . . H28UB1 H Uiso 0.0139(9) -0.1760(5) -0.0002(2) 1.000 0.110(4) . . H28UB2 H Uiso 0.1587(9) -0.1483(5) 0.0441(2) 1.000 0.110(4) . . H28UB3 H Uiso 0.1125(9) -0.0745(5) 0.0106(2) 1.000 0.110(4) . . H28UB4 H Uiso -0.1780(10) -0.16200 0.09500 1.000 0.127(4) . . H28UB5 H Uiso -0.0180(10) -0.20300 0.09300 1.000 0.127(4) . . H28UB6 H Uiso -0.1630(10) -0.22600 0.04900 1.000 0.127(4) . . H29U' H Uiso 0.0492(6) 0.0429(3) 0.0460(2) 1.000 0.069(2) . . H29UB1 H Uiso 0.0609(8) 0.1911(4) 0.0750(2) 1.000 0.094(4) . . H29UB2 H Uiso 0.2194(8) 0.1720(4) 0.0541(2) 1.000 0.094(4) . . H29UB3 H Uiso 0.2361(8) 0.2327(4) 0.1048(2) 1.000 0.094(4) . . H29UB4 H Uiso 0.3188(8) 0.0344(5) 0.1324(2) 1.000 0.106(4) . . H29UB5 H Uiso 0.3792(8) 0.1413(5) 0.1443(2) 1.000 0.106(4) . . H29UB6 H Uiso 0.3789(8) 0.0914(5) 0.0918(2) 1.000 0.106(4) . . H30A' H Uiso -0.1034(6) 0.0935(3) 0.1080(2) 1.000 0.063(2) . . H30AA H Uiso -0.0914(7) 0.1912(4) 0.1871(2) 1.000 0.064(3) . . H30AB1 H Uiso -0.3030(7) 0.1582(4) 0.1296(2) 1.000 0.085(3) . . H30AB2 H Uiso -0.3488(7) 0.1349(4) 0.1804(2) 1.000 0.085(3) . . H30AB3 H Uiso -0.3316(7) 0.0554(4) 0.1408(2) 1.000 0.085(3) . . H31A' H Uiso -0.0605(6) -0.0133(3) 0.1670(2) 1.000 0.062(2) . . H31AA H Uiso -0.1256(7) -0.0536(4) 0.2506(2) 1.000 0.076(3) . . H31AB1 H Uiso -0.1715(9) -0.1586(4) 0.1884(2) 1.000 0.106(4) . . H31AB2 H Uiso -0.0365(9) -0.1810(4) 0.2284(2) 1.000 0.106(4) . . H31AB3 H Uiso 0.0148(9) -0.1393(4) 0.1821(2) 1.000 0.106(4) . . H32U' H Uiso 0.1773(6) 0.0461(3) 0.2161(2) 1.000 0.063(2) . . H32UB1 H Uiso 0.4084(7) 0.1521(5) 0.2477(2) 1.000 0.091(4) . . H32UB2 H Uiso 0.4301(7) 0.0786(5) 0.2053(2) 1.000 0.091(4) . . H32UB3 H Uiso 0.5612(7) 0.1023(5) 0.2532(2) 1.000 0.091(4) . . H32UB4 H Uiso 0.3544(8) -0.0982(5) 0.2667(2) 1.000 0.102(4) . . H32UB5 H Uiso 0.5307(8) -0.0416(5) 0.2668(2) 1.000 0.102(4) . . H32UB6 H Uiso 0.4061(8) -0.0685(5) 0.2177(2) 1.000 0.102(4) . . H33PA H Uiso 0.4454(7) 0.1679(4) 0.3811(2) 1.000 0.055(3) . . H33PB1 H Uiso 0.1270(8) 0.1652(4) 0.3851(2) 1.000 0.070(3) . . H33PB2 H Uiso 0.2785(8) 0.2442(4) 0.4041(2) 1.000 0.070(3) . . H33PC1 H Uiso 0.1148(8) 0.2553(4) 0.3301(2) 1.000 0.081(3) . . H33PC2 H Uiso 0.3063(8) 0.2733(4) 0.3320(2) 1.000 0.081(3) . . H33PD1 H Uiso 0.0886(7) 0.1169(4) 0.2980(2) 1.000 0.071(3) . . H33PD2 H Uiso 0.2289(7) 0.1676(4) 0.2724(2) 1.000 0.071(3) . . H34L' H Uiso 0.1625(6) -0.0049(3) 0.3524(2) 1.000 0.051(2) . . H34LA H Uiso 0.1635(7) -0.0505(4) 0.4368(2) 1.000 0.054(3) . . H34LB1 H Uiso -0.0239(7) -0.1183(4) 0.3807(2) 1.000 0.062(3) . . H34LB2 H Uiso 0.0996(7) -0.1449(4) 0.3474(2) 1.000 0.062(3) . . H34LC H Uiso 0.1759(8) -0.2378(4) 0.3969(2) 1.000 0.088(3) . . H34LD1 H Uiso 0.0198(9) -0.2779(5) 0.4520(2) 1.000 0.116(4) . . H34LD2 H Uiso -0.0641(9) -0.1919(5) 0.4444(2) 1.000 0.116(4) . . H34LD3 H Uiso 0.1242(9) -0.1783(5) 0.4653(2) 1.000 0.116(4) . . H34LD4 H Uiso -0.0513(8) -0.3404(4) 0.3761(3) 1.000 0.109(4) . . H34LD5 H Uiso -0.0099(8) -0.2842(4) 0.3332(3) 1.000 0.109(4) . . H34LD6 H Uiso -0.1478(8) -0.2614(4) 0.3631(3) 1.000 0.109(4) . . H35U' H Uiso 0.3572(6) -0.1136(3) 0.3532(2) 1.000 0.068(2) . . H35UB1 H Uiso 0.6033(8) -0.0912(5) 0.3334(2) 1.000 0.103(4) . . H35UB2 H Uiso 0.5162(8) -0.1949(5) 0.3205(2) 1.000 0.103(4) . . H35UB3 H Uiso 0.6997(8) -0.1699(5) 0.3471(2) 1.000 0.103(4) . . H35UB4 H Uiso 0.4838(9) -0.2283(4) 0.4338(2) 1.000 0.108(4) . . H35UB5 H Uiso 0.6319(9) -0.2497(4) 0.4082(2) 1.000 0.108(4) . . H35UB6 H Uiso 0.4513(9) -0.2754(4) 0.3795(2) 1.000 0.108(4) . . H36U' H Uiso 0.5816(6) 0.0040(3) 0.3914(2) 1.000 0.050(2) . . H36UB1 H Uiso 0.6262(8) 0.1437(4) 0.4329(2) 1.000 0.075(3) . . H36UB2 H Uiso 0.7298(8) 0.1382(4) 0.3901(2) 1.000 0.075(3) . . H36UB3 H Uiso 0.8141(8) 0.1878(4) 0.4422(2) 1.000 0.075(3) . . H36UB4 H Uiso 0.9534(7) -0.0043(4) 0.4393(2) 1.000 0.082(3) . . H36UB5 H Uiso 0.9972(7) 0.1028(4) 0.4390(2) 1.000 0.082(3) . . H36UB6 H Uiso 0.9116(7) 0.0386(4) 0.3908(2) 1.000 0.082(3) . . H37Q' H Uiso 0.5516(6) 0.0303(3) 0.4758(2) 1.000 0.050(2) . . H37QA H Uiso 0.7092(7) 0.1000(4) 0.5612(2) 1.000 0.058(3) . . H37QB1 H Uiso 0.3968(7) 0.0185(4) 0.5296(2) 1.000 0.054(3) . . H37QB2 H Uiso 0.4656(7) 0.0583(4) 0.5835(2) 1.000 0.054(3) . . H37QC1 H Uiso 0.5262(7) 0.1943(4) 0.5630(2) 1.000 0.058(3) . . H37QC2 H Uiso 0.4695(7) 0.1561(4) 0.5080(2) 1.000 0.058(3) . . H37QE1 H Uiso 0.100(7) 0.121(4) 0.511(2) 1.000 0.05(2) . . H37QE2 H Uiso 0.240(10) 0.110(10) 0.48000 1.000 0.11(3) . . H38V' H Uiso 0.56261 -0.09785 0.50694 1.000 0.1110 . . H38VA H Uiso 0.62504 -0.16377 0.58937 1.000 0.1290 . . H38VB H Uiso 0.45379 -0.23917 0.50595 1.000 0.3370 . . H38VC1 H Uiso 0.55220 -0.34351 0.53822 1.000 0.4650 . . H38VC2 H Uiso 0.36233 -0.35762 0.53958 1.000 0.4650 . . H38VC3 H Uiso 0.48828 -0.31801 0.58732 1.000 0.4650 . . H38VC4 H Uiso 0.24280 -0.25093 0.53079 1.000 0.3010 . . H38VC5 H Uiso 0.33028 -0.14732 0.53652 1.000 0.3010 . . H38VC6 H Uiso 0.32860 -0.20046 0.58251 1.000 0.3010 . . H38Z1 H Uiso 0.82510 -0.16187 0.55884 1.000 0.3630 . . H38Z2 H Uiso 0.73410 -0.26048 0.56179 1.000 0.3630 . . H38Z H Uiso 0.73903 -0.18382 0.48728 1.000 0.2490 . . H39A H Uiso 0.32683 0.13892 -0.01538 0.473 0.1570 . . H39B H Uiso 0.43247 0.22690 0.01734 0.473 0.1570 . . H39C H Uiso 0.44750 0.20895 -0.03822 0.473 0.1570 . . H40A H Uiso -0.03619 -0.03409 0.53417 0.527 0.5260 . . H40B H Uiso -0.05648 -0.13869 0.54178 0.527 0.5260 . . H40C H Uiso 0.08706 -0.09420 0.51594 0.527 0.5260 . . 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 O01Z' 0.076(4) 0.071(3) 0.038(3) 0.007(2) -0.008(3) 0.021(3) O02U' 0.051(3) 0.087(4) 0.022(2) 0.012(2) -0.004(2) -0.003(3) O03G' 0.042(3) 0.061(3) 0.025(2) 0.007(2) 0.002(2) 0.014(2) O04U' 0.044(3) 0.071(3) 0.015(2) 0.006(2) -0.007(2) 0.009(2) O05L' 0.050(3) 0.058(3) 0.017(2) 0.010(2) 0.001(2) 0.009(2) O06U' 0.037(3) 0.083(3) 0.019(2) 0.006(2) 0.005(2) 0.013(2) O07Q' 0.038(3) 0.046(3) 0.017(2) 0.004(2) 0.002(2) 0.014(2) O07QE 0.139(6) 0.107(5) 0.055(4) 0.041(4) -0.028(4) -0.029(5) O08U' 0.050(3) 0.061(3) 0.017(2) 0.008(2) -0.003(2) 0.017(2) O09U' 0.041(3) 0.047(3) 0.020(2) 0.008(2) 0.003(2) -0.002(2) O10U' 0.036(3) 0.046(2) 0.012(2) 0.002(2) 0.007(2) 0.015(2) O11A' 0.033(3) 0.058(3) 0.022(2) 0.008(2) -0.002(2) -0.005(2) O12A' 0.045(3) 0.035(2) 0.021(2) 0.008(2) 0.007(2) 0.015(2) O13U' 0.027(2) 0.047(3) 0.019(2) 0.006(2) 0.004(2) 0.004(2) O14P' 0.043(3) 0.039(2) 0.014(2) 0.004(2) 0.007(2) 0.012(2) O15L' 0.028(2) 0.052(3) 0.023(2) 0.010(2) 0.005(2) 0.007(2) O16U' 0.028(2) 0.043(3) 0.035(2) 0.009(2) 0.006(2) 0.003(2) O17U' 0.027(2) 0.067(3) 0.016(2) -0.005(2) 0.002(2) 0.015(2) O18Q' 0.059(3) 0.124(5) 0.016(2) 0.026(3) -0.005(2) -0.001(3) O18QE1 0.038(3) 0.189(6) 0.024(3) 0.009(3) -0.003(2) 0.017(3) O19Z 0.108(6) 0.261(11) 0.059(4) -0.046(6) -0.005(4) 0.084(7) N02U' 0.064(4) 0.074(4) 0.022(3) 0.007(3) -0.009(3) 0.011(3) N03G' 0.051(4) 0.055(4) 0.025(3) 0.012(3) -0.004(3) 0.005(3) N04U' 0.040(3) 0.059(4) 0.019(3) 0.005(2) 0.005(2) 0.010(3) N05L' 0.040(3) 0.054(3) 0.020(3) 0.007(2) 0.004(2) 0.008(3) N06U' 0.034(3) 0.063(4) 0.014(2) 0.006(2) -0.005(2) 0.010(3) N07Q' 0.034(3) 0.048(3) 0.022(3) 0.004(2) 0.001(2) 0.009(3) N07QE 0.0856 0.2645 0.4514 0.2490 -0.0155 -0.0289 N08U' 0.034(3) 0.054(3) 0.012(2) 0.005(2) 0.000(2) 0.013(3) N09U' 0.040(3) 0.044(3) 0.021(3) -0.001(2) -0.001(2) 0.012(3) N10U' 0.033(3) 0.046(3) 0.014(2) 0.002(2) 0.003(2) 0.011(2) N11A' 0.025(3) 0.036(3) 0.022(2) 0.008(2) 0.010(2) 0.008(2) N12A' 0.026(3) 0.035(3) 0.022(3) 0.006(2) 0.003(2) 0.007(2) N13U' 0.032(3) 0.039(3) 0.020(2) 0.006(2) 0.006(2) 0.013(2) N14P' 0.033(3) 0.034(3) 0.014(2) 0.006(2) 0.008(2) 0.011(2) N15L' 0.023(3) 0.029(3) 0.018(2) 0.005(2) 0.001(2) 0.003(2) N16U' 0.023(3) 0.029(3) 0.032(3) 0.001(2) 0.004(2) 0.002(2) N17U' 0.019(3) 0.031(3) 0.015(2) 0.001(2) -0.004(2) 0.002(2) N18Q' 0.025(3) 0.056(3) 0.012(2) 0.005(2) 0.000(2) 0.011(2) N18UE2 0.034(3) 0.082(4) 0.024(3) 0.002(3) 0.002(2) 0.018(3) N19V' 0.051(4) 0.067(4) 0.033(3) 0.024(3) -0.004(3) 0.001(3) C01Z' 0.073(6) 0.065(5) 0.024(4) 0.002(3) -0.003(4) 0.008(4) C01ZB 0.094(7) 0.093(6) 0.036(4) -0.006(4) 0.009(4) 0.027(5) C02UA 0.046(5) 0.085(6) 0.027(4) 0.015(4) -0.001(3) 0.002(4) C02U' 0.034(4) 0.073(5) 0.017(4) 0.014(3) -0.007(3) 0.000(4) C02UB1 0.049(5) 0.113(7) 0.035(4) 0.014(4) -0.016(4) 0.008(5) C02UB2 0.084(7) 0.091(7) 0.040(4) 0.014(4) -0.005(4) -0.023(5) C03GA 0.050(4) 0.056(4) 0.026(3) 0.010(3) 0.007(3) 0.016(3) C03G' 0.045(4) 0.052(4) 0.021(4) 0.009(3) 0.003(3) 0.013(3) C04UA 0.035(4) 0.066(5) 0.029(3) 0.004(3) 0.007(3) 0.014(3) C04U' 0.038(4) 0.050(4) 0.033(4) 0.004(3) 0.008(3) 0.015(3) C04UB1 0.056(5) 0.074(5) 0.031(4) 0.008(3) 0.016(3) 0.031(4) C04UB2 0.033(4) 0.079(5) 0.041(4) 0.008(4) 0.007(3) 0.007(4) C05UA 0.040(4) 0.052(4) 0.034(4) 0.007(3) 0.002(3) 0.011(3) C05L' 0.039(4) 0.050(4) 0.019(4) 0.006(3) 0.001(3) 0.004(3) C05LB 0.052(5) 0.051(4) 0.035(4) 0.001(3) -0.001(3) 0.007(3) C05LC 0.066(5) 0.049(5) 0.055(5) 0.015(4) -0.001(4) 0.002(4) C05LD1 0.093(7) 0.048(5) 0.084(6) -0.001(4) 0.010(5) 0.000(5) C05LD2 0.082(7) 0.077(6) 0.065(5) 0.009(5) 0.019(5) -0.014(5) C06UA 0.026(4) 0.074(5) 0.024(3) 0.013(3) 0.003(3) 0.012(3) C06U' 0.036(4) 0.063(4) 0.019(3) 0.004(3) 0.002(3) 0.016(3) C06UB1 0.043(4) 0.085(5) 0.032(4) 0.014(4) 0.004(3) 0.031(4) C06UB2 0.041(5) 0.110(7) 0.027(4) 0.002(4) 0.002(3) 0.005(4) C07QA 0.039(4) 0.049(4) 0.020(3) 0.007(3) -0.001(3) 0.011(3) C07Q' 0.031(3) 0.040(4) 0.017(3) -0.001(3) -0.001(3) 0.016(3) C07QB 0.049(4) 0.064(5) 0.021(3) 0.005(3) -0.007(3) 0.002(4) C07QC 0.062(5) 0.076(5) 0.044(4) 0.023(4) -0.018(4) -0.015(4) C07QD 0.072(6) 0.072(6) 0.091(7) 0.033(5) -0.017(5) -0.021(5) C08UA 0.034(4) 0.050(4) 0.023(3) -0.001(3) 0.002(3) 0.019(3) C08U' 0.038(4) 0.045(4) 0.022(4) 0.000(3) -0.004(3) 0.019(3) C08UB1 0.076(6) 0.063(5) 0.029(4) -0.003(3) 0.003(4) 0.037(4) C08UB2 0.037(4) 0.087(5) 0.027(3) 0.005(3) 0.004(3) 0.031(4) C09UA 0.046(4) 0.034(4) 0.027(3) 0.005(3) -0.002(3) 0.002(3) C09U' 0.033(4) 0.036(4) 0.023(4) 0.007(3) 0.000(3) 0.000(3) C09UB1 0.054(5) 0.061(5) 0.029(4) -0.006(3) -0.009(3) -0.005(4) C09UB2 0.084(6) 0.043(4) 0.039(4) 0.003(3) -0.010(4) 0.003(4) C10UA 0.027(3) 0.047(4) 0.020(3) 0.008(3) 0.001(3) 0.012(3) C10U' 0.030(4) 0.036(3) 0.018(3) 0.003(3) 0.002(3) 0.008(3) C10UB1 0.050(4) 0.043(4) 0.030(3) 0.012(3) 0.010(3) 0.020(3) C10UB2 0.028(4) 0.081(5) 0.030(3) 0.007(3) 0.005(3) 0.019(3) C11UA 0.024(3) 0.038(4) 0.020(3) 0.003(2) 0.005(3) 0.005(3) C11A' 0.020(3) 0.039(4) 0.018(3) 0.009(3) 0.002(3) 0.007(3) C11AB 0.029(4) 0.045(4) 0.021(3) 0.009(3) 0.008(3) 0.009(3) C12UA 0.036(4) 0.038(4) 0.025(3) 0.007(3) 0.008(3) 0.017(3) C12A' 0.032(4) 0.033(3) 0.022(3) 0.011(3) 0.006(3) 0.009(3) C12AB 0.081(6) 0.034(4) 0.050(4) 0.014(3) 0.033(4) 0.031(4) C13UA 0.030(4) 0.049(4) 0.014(3) 0.002(3) 0.001(3) 0.015(3) C13U' 0.020(3) 0.043(4) 0.011(3) 0.007(3) 0.007(3) 0.005(3) C13UB1 0.034(4) 0.077(5) 0.023(3) 0.017(3) 0.005(3) 0.026(4) C13UB2 0.039(4) 0.058(4) 0.025(3) -0.005(3) 0.005(3) -0.009(3) C14UA 0.029(4) 0.028(3) 0.028(3) 0.006(3) 0.008(3) 0.007(3) C14P' 0.021(3) 0.025(3) 0.018(3) 0.003(2) 0.001(2) 0.007(2) C14PB 0.057(5) 0.025(3) 0.025(3) 0.003(3) 0.004(3) -0.002(3) C14PC 0.058(5) 0.037(4) 0.028(3) 0.007(3) 0.012(3) -0.004(3) C14PD 0.032(4) 0.045(4) 0.023(3) 0.011(3) 0.007(3) 0.006(3) C15UA 0.020(3) 0.029(3) 0.021(3) 0.006(2) 0.002(2) 0.002(2) C15L' 0.021(3) 0.023(3) 0.026(3) 0.003(2) 0.005(3) 0.000(2) C15LB 0.024(3) 0.034(3) 0.027(3) 0.002(3) 0.004(3) 0.006(3) C15LC 0.030(4) 0.031(3) 0.039(3) 0.004(3) 0.011(3) 0.009(3) C15LD1 0.038(4) 0.047(4) 0.036(3) 0.016(3) -0.001(3) 0.005(3) C15LD2 0.052(5) 0.040(4) 0.063(5) 0.005(3) 0.024(4) 0.024(3) C16UA 0.022(3) 0.031(3) 0.032(3) 0.002(3) 0.001(3) 0.000(3) C16U' 0.019(3) 0.041(4) 0.017(3) 0.007(3) 0.003(3) 0.002(3) C16UB1 0.034(4) 0.049(4) 0.036(4) -0.008(3) 0.000(3) -0.010(3) C16UB2 0.043(4) 0.032(4) 0.059(4) 0.005(3) 0.009(4) 0.002(3) C17UA 0.023(3) 0.034(3) 0.012(3) -0.001(2) -0.004(2) 0.006(3) C17U' 0.020(3) 0.048(4) 0.017(3) -0.001(3) -0.003(3) 0.009(3) C17UB1 0.046(4) 0.034(3) 0.019(3) 0.008(3) 0.003(3) 0.012(3) C17UB2 0.029(4) 0.059(4) 0.024(3) 0.006(3) -0.006(3) 0.016(3) C18UA 0.028(4) 0.059(4) 0.018(3) 0.004(3) -0.003(3) 0.003(3) C18Q' 0.030(4) 0.085(5) 0.026(4) 0.018(4) -0.001(3) 0.002(4) C18QB 0.034(4) 0.062(4) 0.017(3) 0.003(3) -0.006(3) 0.013(3) C18QC 0.027(4) 0.065(5) 0.018(3) 0.001(3) -0.001(3) 0.009(3) C18QD 0.030(4) 0.092(5) 0.016(3) 0.009(3) -0.004(3) 0.009(4) C19UA 0.057(5) 0.088(6) 0.042(4) 0.029(4) -0.006(4) 0.001(4) C19VB 0.103(8) 0.089(7) 0.084(7) 0.052(6) -0.018(6) 0.010(6) C19VC1 0.180(10) 0.140(10) 0.180(10) 0.110(10) 0.000(10) -0.060(10) C19VC2 0.120(10) 0.090(10) 0.140(10) 0.030(10) -0.030(10) 0.040(10) C19Z2 0.052(6) 0.135(9) 0.081(7) 0.011(7) 0.005(5) 0.005(6) O1010 0.0652 0.1235 0.0455 0.0180 -0.0038 0.0197 O20Z' 0.148(7) 0.103(5) 0.042(3) 0.008(3) 0.018(4) 0.017(4) O21U' 0.136(5) 0.108(5) 0.026(3) 0.023(3) 0.016(3) 0.075(4) O22G' 0.052(3) 0.066(3) 0.032(3) 0.008(2) -0.001(2) -0.001(2) O23U' 0.057(3) 0.067(3) 0.026(3) 0.006(2) 0.010(2) 0.016(2) O26' 0.045(3) 0.051(3) 0.015(2) 0.001(2) 0.002(2) 0.008(2) O24L' 0.071(3) 0.066(3) 0.018(2) 0.010(2) 0.002(2) 0.018(3) O25U' 0.050(3) 0.083(3) 0.018(2) 0.001(2) -0.003(2) 0.022(3) O26QE 0.141(6) 0.084(4) 0.037(3) 0.022(3) 0.035(3) 0.047(4) O27U' 0.056(3) 0.062(3) 0.024(2) 0.006(2) 0.010(2) 0.011(2) O28U' 0.059(3) 0.062(3) 0.024(2) 0.011(2) 0.003(2) 0.027(2) O29U' 0.031(2) 0.042(2) 0.017(2) 0.004(2) 0.003(2) 0.005(2) O30A' 0.046(3) 0.074(3) 0.021(2) 0.005(2) 0.010(2) 0.018(2) O31A' 0.052(3) 0.041(2) 0.023(2) 0.012(2) -0.003(2) -0.004(2) O32U' 0.031(2) 0.051(3) 0.016(2) 0.007(2) -0.004(2) 0.012(2) O33P' 0.035(2) 0.037(2) 0.016(2) 0.002(2) -0.005(2) 0.004(2) O34L' 0.038(3) 0.043(2) 0.028(2) 0.011(2) -0.002(2) 0.013(2) O35U' 0.037(3) 0.044(3) 0.035(2) 0.000(2) -0.013(2) 0.021(2) O36U' 0.023(2) 0.060(3) 0.021(2) -0.002(2) -0.001(2) 0.010(2) O37Q' 0.088(4) 0.090(4) 0.024(3) 0.016(2) -0.007(2) 0.036(3) O37QE 0.044(3) 0.123(4) 0.032(2) -0.001(3) 0.010(2) 0.038(3) O38Z 0.191(8) 0.094(5) 0.105(5) 0.020(4) 0.051(5) 0.072(5) N21U' 0.111(7) 0.107(6) 0.031(4) 0.009(4) 0.012(5) 0.039(5) N22G' 0.073(5) 0.068(4) 0.029(3) 0.016(3) 0.003(3) 0.020(3) N23U' 0.049(4) 0.061(4) 0.034(3) 0.011(3) -0.003(3) 0.001(3) N24L' 0.052(4) 0.056(4) 0.023(3) 0.005(3) 0.003(3) 0.010(3) N25U' 0.048(4) 0.069(4) 0.018(3) 0.001(3) 0.003(3) 0.015(3) N26Q' 0.041(3) 0.057(4) 0.020(3) 0.000(2) 0.004(2) 0.009(3) N26QE 0.063(4) 0.088(5) 0.038(3) 0.006(3) 0.003(3) 0.031(4) N27U' 0.037(3) 0.049(3) 0.021(3) 0.000(2) 0.003(2) 0.009(3) N28U' 0.047(3) 0.052(3) 0.022(3) 0.000(2) 0.002(3) 0.019(3) N29U' 0.038(3) 0.046(3) 0.021(3) 0.006(2) 0.003(2) 0.012(3) N30A' 0.031(3) 0.045(3) 0.020(3) 0.002(2) 0.003(2) 0.015(2) N31A' 0.031(3) 0.042(3) 0.019(2) 0.004(2) 0.003(2) 0.001(2) N32U' 0.030(3) 0.052(3) 0.010(2) 0.005(2) 0.000(2) 0.000(3) N33P' 0.028(3) 0.035(3) 0.018(2) 0.006(2) 0.000(2) 0.004(2) N34L' 0.022(3) 0.028(3) 0.024(2) 0.007(2) 0.002(2) 0.000(2) N35U' 0.023(3) 0.040(3) 0.035(3) -0.004(2) -0.004(2) 0.008(2) N36U' 0.024(3) 0.029(3) 0.020(2) -0.001(2) -0.003(2) 0.005(2) N37Q' 0.020(3) 0.042(3) 0.014(2) 0.002(2) 0.002(2) 0.007(2) N37QE 0.0260 0.0758 0.0373 -0.0114 -0.0050 0.0130 N38V' 0.084(5) 0.052(4) 0.033(3) 0.016(3) 0.005(3) 0.028(3) C20Z' 0.130(10) 0.100(10) 0.030(10) 0.0000 0.010(10) 0.010(10) C20ZB 0.120(10) 0.140(10) 0.080(10) -0.040(10) 0.000(10) 0.000(10) C21UA 0.098(7) 0.094(6) 0.027(4) 0.026(4) 0.016(4) 0.048(5) C21U' 0.077(6) 0.085(6) 0.032(4) 0.024(4) 0.012(4) 0.036(5) C21UB1 0.25(2) 0.130(10) 0.060(10) 0.030(10) 0.080(10) 0.100(10) C21UB2 0.150(10) 0.090(10) 0.060(10) 0.020(10) 0.020(10) 0.070(10) C22GA 0.051(5) 0.060(5) 0.041(4) 0.016(3) 0.004(3) 0.005(4) C22G' 0.044(5) 0.058(4) 0.032(4) 0.019(3) -0.011(4) 0.000(4) C23UA 0.040(4) 0.059(5) 0.034(4) 0.009(3) 0.001(3) 0.005(3) C23U' 0.048(4) 0.050(4) 0.031(4) 0.013(3) 0.004(3) 0.014(3) C23UB1 0.043(5) 0.069(5) 0.049(4) 0.015(4) -0.006(3) 0.004(4) C23UB2 0.057(5) 0.062(5) 0.056(5) 0.013(4) -0.004(4) 0.024(4) C24LA 0.049(4) 0.053(4) 0.033(4) 0.010(3) 0.005(3) 0.014(3) C24L' 0.053(5) 0.058(4) 0.022(4) 0.004(3) 0.006(3) 0.019(4) C24LB 0.054(5) 0.052(4) 0.033(4) -0.003(3) 0.007(3) 0.010(4) C24LG 0.045(5) 0.069(5) 0.051(4) 0.010(4) 0.006(4) 0.014(4) C24LD1 0.080(7) 0.077(6) 0.107(7) -0.044(6) 0.029(6) -0.006(5) C24LD2 0.075(7) 0.082(6) 0.094(7) 0.029(5) 0.025(5) 0.000(5) C25UA 0.034(4) 0.079(5) 0.024(3) -0.004(3) 0.005(3) 0.016(4) C25U' 0.034(4) 0.065(4) 0.021(4) 0.003(3) 0.004(3) 0.015(3) C25UB1 0.049(5) 0.112(7) 0.030(4) -0.005(4) 0.009(4) 0.000(5) C25UB2 0.055(5) 0.129(7) 0.030(4) -0.009(4) 0.000(4) 0.051(5) C26QA 0.037(4) 0.046(4) 0.025(3) 0.007(3) 0.010(3) 0.007(3) C26Q' 0.039(4) 0.046(4) 0.026(4) 0.008(3) 0.007(3) 0.011(3) C26QB 0.054(5) 0.058(4) 0.022(3) 0.006(3) 0.013(3) 0.012(4) C26QC 0.090(6) 0.067(5) 0.028(4) 0.018(3) 0.024(4) 0.033(4) C26D 0.083(6) 0.063(5) 0.025(4) 0.010(3) 0.018(4) 0.025(4) C27UA 0.032(4) 0.051(4) 0.023(3) 0.002(3) 0.002(3) 0.003(3) C27U' 0.047(4) 0.053(4) 0.024(4) 0.004(3) 0.000(3) 0.007(3) C27UB1 0.051(5) 0.058(4) 0.030(4) 0.000(3) -0.002(3) -0.011(4) C27UB2 0.031(4) 0.083(5) 0.036(4) 0.002(3) 0.008(3) 0.012(4) C28UA 0.065(5) 0.055(4) 0.026(3) 0.005(3) 0.003(3) 0.028(4) C28U' 0.046(4) 0.054(5) 0.023(4) 0.001(3) 0.003(3) 0.021(3) C28UB1 0.076(6) 0.064(5) 0.035(4) -0.006(3) 0.004(4) 0.039(4) C28UB2 0.100(7) 0.044(4) 0.043(4) 0.008(3) -0.004(4) 0.016(4) C29UA 0.026(3) 0.055(4) 0.013(3) 0.002(3) 0.004(2) 0.004(3) C29U' 0.028(4) 0.046(4) 0.013(3) 0.005(3) 0.002(3) 0.011(3) C29UB1 0.049(5) 0.061(4) 0.025(3) 0.007(3) 0.008(3) -0.008(4) C29UB2 0.033(4) 0.106(6) 0.026(4) 0.005(4) 0.009(3) 0.021(4) C30AA 0.029(4) 0.049(4) 0.017(3) 0.006(3) -0.004(3) 0.008(3) C30A' 0.021(3) 0.055(4) 0.023(4) 0.003(3) 0.006(3) 0.006(3) C30AB 0.031(4) 0.068(5) 0.032(4) 0.007(3) 0.006(3) 0.016(3) C31AA 0.032(4) 0.043(4) 0.033(3) 0.009(3) -0.005(3) -0.008(3) C31A' 0.031(4) 0.035(3) 0.023(3) 0.009(3) 0.002(3) 0.004(3) C31AB 0.074(5) 0.030(4) 0.048(4) 0.005(3) -0.009(4) -0.015(3) C32UA 0.029(4) 0.054(4) 0.019(3) 0.012(3) 0.001(3) 0.005(3) C32U' 0.024(3) 0.045(4) 0.011(3) 0.011(3) 0.000(3) 0.005(3) C32UB1 0.025(4) 0.082(5) 0.025(3) 0.021(3) -0.006(3) -0.009(3) C32UB2 0.055(5) 0.082(5) 0.024(3) -0.007(3) 0.002(3) 0.034(4) C33PA 0.032(4) 0.025(3) 0.022(3) 0.001(2) -0.007(3) 0.001(3) C33P' 0.021(3) 0.031(3) 0.016(3) 0.001(2) -0.001(2) 0.006(3) C33PB 0.049(4) 0.029(3) 0.031(3) 0.004(3) 0.005(3) 0.016(3) C33PC 0.051(5) 0.032(4) 0.039(4) 0.012(3) -0.013(3) 0.013(3) C33PD 0.034(4) 0.038(4) 0.035(3) 0.012(3) -0.013(3) 0.014(3) C34LA 0.025(3) 0.032(3) 0.027(3) 0.007(3) 0.004(3) 0.010(3) C34L' 0.020(3) 0.036(3) 0.025(3) 0.007(3) -0.004(3) 0.008(3) C34LB 0.025(3) 0.033(3) 0.033(3) 0.005(3) -0.001(3) -0.001(3) C34JC 0.032(4) 0.038(4) 0.058(4) 0.012(3) -0.005(3) 0.005(3) C34LD1 0.059(5) 0.061(5) 0.055(5) 0.029(4) 0.003(4) -0.003(4) C34LD2 0.044(5) 0.036(4) 0.079(5) 0.008(4) 0.000(4) -0.002(3) C35UA 0.029(4) 0.036(4) 0.037(4) -0.009(3) -0.006(3) 0.014(3) C35U' 0.024(3) 0.041(4) 0.026(3) -0.006(3) -0.003(3) 0.011(3) C35UB1 0.045(4) 0.065(5) 0.039(4) -0.022(3) -0.005(3) 0.019(4) C35UB2 0.061(5) 0.030(4) 0.063(5) -0.011(3) -0.009(4) 0.012(3) C36UA 0.022(3) 0.040(3) 0.016(3) 0.000(2) 0.002(2) 0.007(3) C36U' 0.023(4) 0.040(3) 0.010(3) 0.000(2) -0.003(3) 0.006(3) C36UB1 0.048(4) 0.034(4) 0.027(3) 0.005(3) -0.001(3) -0.005(3) C36UB2 0.025(4) 0.065(5) 0.032(3) -0.005(3) 0.010(3) 0.003(3) C37QA 0.031(4) 0.050(4) 0.007(3) 0.000(2) 0.001(2) 0.013(3) C37Q' 0.056(4) 0.054(4) 0.018(3) 0.011(3) 0.005(3) 0.030(3) C37QB 0.028(3) 0.041(4) 0.016(3) 0.004(2) 0.007(3) 0.010(3) C37QC 0.025(3) 0.039(4) 0.026(3) 0.001(3) 0.003(3) 0.006(3) C37QD 0.0342 0.0536 0.0304 0.0034 0.0110 0.0205 C38VA 0.0980 0.0528 0.0459 0.0176 0.0061 0.0179 C38VB 0.1430 0.0944 0.3076 0.1166 0.0850 0.0470 C38VC1 0.2681 0.1378 0.3508 0.1646 0.1154 0.0729 C38VC2 0.1230 0.1902 0.1429 0.0990 0.0089 0.0060 C38T 0.2526 0.1703 0.2213 0.1270 0.1446 0.1731 O1070 0.1289 0.1809 0.0792 0.0607 -0.0296 -0.0541 N391 0.110(10) 0.070(10) 0.17(2) 0.080(10) 0.060(10) 0.020(10) C392 0.0573 0.0576 0.0725 0.0230 0.0128 -0.0029 C393 0.0514 0.0978 0.0687 0.0168 -0.0054 -0.0268 N401 0.40(6) 0.76(11) 0.17(3) 0.28(5) -0.14(4) -0.32(7) C402 0.1422 0.2363 0.0819 -0.0269 0.0310 -0.0226 C403 0.3399 0.2597 0.1999 0.0119 -0.0784 0.1932 O1020 0.2212 0.1006 0.0746 0.0244 0.0278 0.0853 O1030 0.0583 0.0806 0.0468 0.0103 0.0051 0.0133 O1040 0.1635 0.1977 0.0953 -0.0016 0.0019 0.0989 O1050 0.1294 0.2416 0.4084 0.1838 -0.0419 -0.0036 O1060 0.0560 0.1109 0.0399 0.0184 0.0006 0.0088 #----------------------------------------------------------------------------# # MULTIPOLE PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_local_axes_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 O01Z' C01Z' Z O01Z' N02U' X O02U' C02U' Z O02U' N03G' X O03G' C03G' Z O03G' N04U' X O04U' C04U' Z O04U' N05L' X O05L' C05L' Z O05L' N06U' X O06U' C06U' Z O06U' N07Q' X O07Q' C07Q' Z O07Q' N08U' X O07QE C07QD X O07QE N07QE Y O08U' C08U' Z O08U' N09U' X O09U' C09U' Z O09U' N10U' X O10U' C10U' Z O10U' N11A' X O11A' C11A' Z O11A' N12A' X O12A' C12A' Z O12A' N13U' X O13U' C13U' Z O13U' N14P' X O14P' C14P' Z O14P' N15L' X O15L' C15L' Z O15L' N16U' X O16U' C16U' Z O16U' N17U' X O17U' C17U' Z O17U' N18Q' X O18Q' C18Q' Z O18Q' N19V' X O18QE1 C18QD Z O18QE1 N18UE2 X O19Z C19Z2 X O19Z H19Z Y O20Z' C20Z' Z O20Z' N21U' X O21U' C21U' Z O21U' N22G' X O22G' C22G' Z O22G' N23U' X O23U' C23U' Z O23U' N24L' X O24L' C24L' Z O24L' N25U' X O25U' C25U' Z O25U' N26Q' X O26' C26Q' Z O26' N27U' X O26QE C26D Z O26QE N26QE X O27U' C27U' Z O27U' N28U' X O28U' C28U' Z O28U' N29U' X O29U' C29U' Z O29U' N30A' X O30A' C30A' Z O30A' N31A' X O31A' C31A' Z O31A' N32U' X O32U' C32U' Z O32U' N33P' X O33P' C33P' Z O33P' N34L' X O34L' C34L' Z O34L' N35U' X O35U' C35U' Z O35U' N36U' X O36U' C36U' Z O36U' N37Q' X O37Q' C37Q' Z O37Q' N38V' X O37QE C37QD Z O37QE N37QE X O38Z C38T X O38Z H38Z Y O1010 DUM0 Z O1010 O01Z' Y O1020 DUM0 Z O1020 O01Z' Y O1030 DUM0 Z O1030 O01Z' Y O1040 DUM0 Z O1040 O01Z' Y O1050 DUM0 Z O1050 O01Z' Y O1060 DUM0 Z O1060 O01Z' Y O1070 DUM0 Z O1070 O01Z' Y N02U' C01Z' X N02U' C02UA Y N03G' C02U' X N03G' C03GA Y N04U' C03G' X N04U' C04UA Y N05L' C04U' X N05L' C05UA Y N06U' C05L' X N06U' C06UA Y N07Q' C06U' X N07Q' C07QA Y N07QE H07QE1 X N07QE H07QE2 Y N08U' C07Q' X N08U' C08UA Y N09U' C08U' X N09U' C09UA Y N10U' C09U' X N10U' C10UA Y N11A' C10U' X N11A' C11UA Y N12A' C11A' X N12A' C12UA Y N13U' C12A' X N13U' C13UA Y N14P' C13U' X N14P' C14UA Y N15L' C14P' X N15L' C15UA Y N16U' C15L' X N16U' C16UA Y N17U' C16U' X N17U' C17UA Y N18Q' C17U' X N18Q' C18UA Y N18UE2 H18QE1 X N18UE2 H18QE2 Y N19V' C18Q' X N19V' C19UA Y N21U' C20Z' X N21U' C21UA Y N22G' C21U' X N22G' C22GA Y N23U' C22G' X N23U' C23UA Y N24L' C23U' X N24L' C24LA Y N25U' C24L' X N25U' C25UA Y N26Q' C25U' X N26Q' C26QA Y N26QE H26QE1 X N26QE H26QE2 Y N27U' C26Q' X N27U' C27UA Y N28U' C27U' X N28U' C28UA Y N29U' C28U' X N29U' C29UA Y N30A' C29U' X N30A' C30AA Y N31A' C30A' X N31A' C31AA Y N32U' C31A' X N32U' C32UA Y N33P' C32U' X N33P' C33PA Y N34L' C33P' X N34L' C34LA Y N35U' C34L' X N35U' C35UA Y N36U' C35U' X N36U' C36UA Y N37Q' C36U' X N37Q' C37QA Y N37QE H37QE1 X N37QE H37QE2 Y N38V' C37Q' X N38V' C38VA Y N391 C392 Z N391 C393 Y N401 C402 Z N401 C403 Y C01Z' O01Z' X C01Z' N02U' Y C01ZB C01Z' Z C01ZB H01ZB1 Y C02UA N02U' Z C02UA C02U' X C02U' O02U' X C02U' N03G' Y C02UB1 C02UA Z C02UB1 H02UB1 Y C02UB2 C02UA Z C02UB2 H02UB4 Y C03GA N03G' Z C03GA C03G' Y C03G' O03G' X C03G' N04U' Y C04UA N04U' Z C04UA C04U' X C04U' O04U' X C04U' N05L' Y C04UB1 C04UA Z C04UB1 H04UB1 Y C04UB2 C04UA Z C04UB2 H04UB4 Y C05UA H05UA X C05UA N05L' Y C05L' O05L' X C05L' N06U' Y C05LB DUM2 Z C05LB C05UA Y C05LC H05LC Z C05LC C05LB X C05LD1 C05LC Z C05LD1 H05LD1 Y C05LD2 C05LC Z C05LD2 H05LD4 Y C06UA N06U' Z C06UA C06U' X C06U' O06U' X C06U' N07Q' Y C06UB1 C06UA Z C06UB1 H06UB1 Y C06UB2 C06UA Z C06UB2 H06UB4 Y C07QA H07QA X C07QA N07Q' Y C07Q' O07Q' X C07Q' N08U' Y C07QB DUM3 Z C07QB C07QA Y C07QC DUM4 Z C07QC C07QB Y C07QD O07QE X C07QD N07QE Y C08UA N08U' Z C08UA C08U' X C08U' O08U' X C08U' N09U' Y C08UB1 C08UA Z C08UB1 H08UB1 Y C08UB2 C08UA Z C08UB2 H08UB4 Y C09UA N09U' Z C09UA C09U' X C09U' O09U' X C09U' N10U' Y C09UB1 C09UA Z C09UB1 H09UB1 Y C09UB2 C09UA Z C09UB2 H09UB4 Y C10UA N10U' Z C10UA C10U' X C10U' O10U' X C10U' N11A' Y C10UB1 C10UA Z C10UB1 H10UB1 Y C10UB2 C10UA Z C10UB2 H10UB4 Y C11UA H11AA X C11UA N11A' Y C11A' O11A' X C11A' N12A' Y C11AB C11UA Z C11AB H11AB1 Y C12UA H12AA X C12UA N12A' Y C12A' O12A' X C12A' N13U' Y C12AB C12UA Z C12AB H12AB1 Y C13UA N13U' Z C13UA C13U' X C13U' O13U' X C13U' N14P' Y C13UB1 C13UA Z C13UB1 H13UB1 Y C13UB2 C13UA Z C13UB2 H13UB4 Y C14UA H14PA X C14UA N14P' Y C14P' O14P' X C14P' N15L' Y C14PB DUM5 Z C14PB C14UA Y C14PC DUM6 Z C14PC C14PB Y C14PD N14P' Z C14PD C14PC Y C15UA H15LA X C15UA N15L' Y C15L' O15L' X C15L' N16U' Y C15LB DUM7 Z C15LB C15UA Y C15LC H15LC Z C15LC C15LB X C15LD1 C15LC Z C15LD1 H15LD1 Y C15LD2 C15LC Z C15LD2 H15LD4 Y C16UA N16U' Z C16UA C16U' X C16U' O16U' X C16U' N17U' Y C16UB1 C16UA Z C16UB1 H16UB1 Y C16UB2 C16UA Z C16UB2 H16UB4 Y C17UA N17U' Z C17UA C17U' X C17U' O17U' X C17U' N18Q' Y C17UB1 C17UA Z C17UB1 H17UB1 Y C17UB2 C17UA Z C17UB2 H17UB4 Y C18UA H18QA X C18UA N18Q' Y C18Q' O18Q' X C18Q' N19V' Y C18QB DUM8 Z C18QB C18UA Y C18QC DUM9 Z C18QC C18QB Y C18QD O18QE1 X C18QD N18UE2 Y C19UA H19VA X C19UA N19V' Y C19VB H19VB Z C19VB C19UA X C19VC1 C19VB Z C19VC1 H19VC1 Y C19VC2 C19VB Z C19VC2 H19VC4 Y C19Z2 O19Z X C19Z2 C19UA Y C20Z' O20Z' X C20Z' N21U' Y C20ZB C20Z' Z C20ZB H20ZB1 Y C21UA N21U' Z C21UA C21U' X C21U' O21U' X C21U' N22G' Y C21UB1 C21UA Z C21UB1 H21UB1 Y C21UB2 C21UA Z C21UB2 H21UB4 Y C22GA N22G' Z C22GA C22G' Y C22G' O22G' X C22G' N23U' Y C23UA N23U' Z C23UA C23U' X C23U' O23U' X C23U' N24L' Y C23UB1 C23UA Z C23UB1 H23UB1 Y C23UB2 C23UA Z C23UB2 H23UB4 Y C24LA H24LA X C24LA N24L' Y C24L' O24L' X C24L' N25U' Y C24LB DUM10 Z C24LB C24LA Y C24LG H24LG Z C24LG C24LB X C24LD1 C24LG Z C24LD1 H24D1 Y C24LD2 C24LG Z C24LD2 H24D4 Y C25UA N25U' Z C25UA C25U' X C25U' O25U' X C25U' N26Q' Y C25UB1 C25UA Z C25UB1 H25UB1 Y C25UB2 C25UA Z C25UB2 H25UB4 Y C26QA H26QA X C26QA N26Q' Y C26Q' O26' X C26Q' N27U' Y C26QB DUM11 Z C26QB C26QA Y C26QC DUM12 Z C26QC C26QB Y C26D O26QE X C26D N26QE Y C27UA N27U' Z C27UA C27U' X C27U' O27U' X C27U' N28U' Y C27UB1 C27UA Z C27UB1 H27UB1 Y C27UB2 C27UA Z C27UB2 H27UB4 Y C28UA N28U' Z C28UA C28U' X C28U' O28U' X C28U' N29U' Y C28UB1 C28UA Z C28UB1 H28UB1 Y C28UB2 C28UA Z C28UB2 H28UB4 Y C29UA N29U' Z C29UA C29U' X C29U' O29U' X C29U' N30A' Y C29UB1 C29UA Z C29UB1 H29UB1 Y C29UB2 C29UA Z C29UB2 H29UB4 Y C30AA H30AA X C30AA N30A' Y C30A' O30A' X C30A' N31A' Y C30AB C30AA Z C30AB H30AB1 Y C31AA H31AA X C31AA N31A' Y C31A' O31A' X C31A' N32U' Y C31AB C31AA Z C31AB H31AB1 Y C32UA N32U' Z C32UA C32U' X C32U' O32U' X C32U' N33P' Y C32UB1 C32UA Z C32UB1 H32UB1 Y C32UB2 C32UA Z C32UB2 H32UB4 Y C33PA H33PA X C33PA N33P' Y C33P' O33P' X C33P' N34L' Y C33PB DUM13 Z C33PB C33PA Y C33PC DUM14 Z C33PC C33PB Y C33PD N33P' Z C33PD C33PC Y C34LA H34LA X C34LA N34L' Y C34L' O34L' X C34L' N35U' Y C34LB DUM15 Z C34LB C34LA Y C34JC H34LC Z C34JC C34LB X C34LD1 C34JC Z C34LD1 H34LD1 Y C34LD2 C34JC Z C34LD2 H34LD4 Y C35UA N35U' Z C35UA C35U' X C35U' O35U' X C35U' N36U' Y C35UB1 C35UA Z C35UB1 H35UB1 Y C35UB2 C35UA Z C35UB2 H35UB4 Y C36UA N36U' Z C36UA C36U' X C36U' O36U' X C36U' N37Q' Y C36UB1 C36UA Z C36UB1 H36UB1 Y C36UB2 C36UA Z C36UB2 H36UB4 Y C37QA H37QA X C37QA N37Q' Y C37Q' O37Q' X C37Q' N38V' Y C37QB DUM16 Z C37QB C37QA Y C37QC DUM17 Z C37QC C37QB Y C37QD O37QE X C37QD N37QE Y C38VA H38VA X C38VA N38V' Y C38VB H38VB Z C38VB C38VA X C38VC1 C38VB Z C38VC1 H38VC1 Y C38VC2 C38VB Z C38VC2 H38VC4 Y C38T O38Z X C38T C38VA Y C392 N391 Z C392 C393 Y C393 C392 Z C393 H39A Y C402 N401 Z C402 C403 Y C403 C402 Z C403 H40A Y H01ZB1 C01ZB Z H01ZB1 C01Z' Y H01ZB2 C01ZB Z H01ZB2 C01Z' Y H01ZB3 C01ZB Z H01ZB3 C01Z' Y H02U' N02U' Z H02U' C01Z' Y H02UB1 C02UB1 Z H02UB1 C02UA Y H02UB2 C02UB1 Z H02UB2 C02UA Y H02UB3 C02UB1 Z H02UB3 C02UA Y H02UB4 C02UB2 Z H02UB4 C02UA Y H02UB5 C02UB2 Z H02UB5 C02UA Y H02UB6 C02UB2 Z H02UB6 C02UA Y H03G' N03G' Z H03G' C02U' Y H03GA1 C03GA Z H03GA1 N03G' Y H03GA2 C03GA Z H03GA2 N03G' Y H04U' N04U' Z H04U' C03G' Y H04UB1 C04UB1 Z H04UB1 C04UA Y H04UB2 C04UB1 Z H04UB2 C04UA Y H04UB3 C04UB1 Z H04UB3 C04UA Y H04UB4 C04UB2 Z H04UB4 C04UA Y H04UB5 C04UB2 Z H04UB5 C04UA Y H04UB6 C04UB2 Z H04UB6 C04UA Y H05L' N05L' Z H05L' C04U' Y H05UA C05UA Z H05UA N05L' Y H05LB1 C05LB Z H05LB1 C05UA Y H05LB2 C05LB Z H05LB2 C05UA Y H05LC C05LC Z H05LC C05LB Y H05LD1 C05LD1 Z H05LD1 C05LC Y H05LD2 C05LD1 Z H05LD2 C05LC Y H05LD3 C05LD1 Z H05LD3 C05LC Y H05LD4 C05LD2 Z H05LD4 C05LC Y H05LD5 C05LD2 Z H05LD5 C05LC Y H05LD6 C05LD2 Z H05LD6 C05LC Y H06U' N06U' Z H06U' C05L' Y H06UB1 C06UB1 Z H06UB1 C06UA Y H06UB2 C06UB1 Z H06UB2 C06UA Y H06UB3 C06UB1 Z H06UB3 C06UA Y H06UB4 C06UB2 Z H06UB4 C06UA Y H06UB5 C06UB2 Z H06UB5 C06UA Y H06UB6 C06UB2 Z H06UB6 C06UA Y H07Q' N07Q' Z H07Q' C06U' Y H07QA C07QA Z H07QA N07Q' Y H07QB1 C07QB Z H07QB1 C07QA Y H07QB2 C07QB Z H07QB2 C07QA Y H07QC1 C07QC Z H07QC1 C07QB Y H07QC2 C07QC Z H07QC2 C07QB Y H07QE1 N07QE Z H07QE1 C07QD Y H07QE2 N07QE Z H07QE2 C07QD Y H08U' N08U' Z H08U' C07Q' Y H08UB1 C08UB1 Z H08UB1 C08UA Y H08UB2 C08UB1 Z H08UB2 C08UA Y H08UB3 C08UB1 Z H08UB3 C08UA Y H08UB4 C08UB2 Z H08UB4 C08UA Y H08UB5 C08UB2 Z H08UB5 C08UA Y H08UB6 C08UB2 Z H08UB6 C08UA Y H09U' N09U' Z H09U' C08U' Y H09UB1 C09UB1 Z H09UB1 C09UA Y H09UB2 C09UB1 Z H09UB2 C09UA Y H09UB3 C09UB1 Z H09UB3 C09UA Y H09UB4 C09UB2 Z H09UB4 C09UA Y H09UB5 C09UB2 Z H09UB5 C09UA Y H09UB6 C09UB2 Z H09UB6 C09UA Y H10U' N10U' Z H10U' C09U' Y H10UB1 C10UB1 Z H10UB1 C10UA Y H10UB2 C10UB1 Z H10UB2 C10UA Y H10UB3 C10UB1 Z H10UB3 C10UA Y H10UB4 C10UB2 Z H10UB4 C10UA Y H10UB5 C10UB2 Z H10UB5 C10UA Y H10UB6 C10UB2 Z H10UB6 C10UA Y H11A' N11A' Z H11A' C10U' Y H11AA C11UA Z H11AA N11A' Y H11AB1 C11AB Z H11AB1 C11UA Y H11AB2 C11AB Z H11AB2 C11UA Y H11AB3 C11AB Z H11AB3 C11UA Y H12A' N12A' Z H12A' C11A' Y H12AA C12UA Z H12AA N12A' Y H12AB1 C12AB Z H12AB1 C12UA Y H12AB2 C12AB Z H12AB2 C12UA Y H12AB3 C12AB Z H12AB3 C12UA Y H13U' N13U' Z H13U' C12A' Y H13UB1 C13UB1 Z H13UB1 C13UA Y H13UB2 C13UB1 Z H13UB2 C13UA Y H13UB3 C13UB1 Z H13UB3 C13UA Y H13UB4 C13UB2 Z H13UB4 C13UA Y H13UB5 C13UB2 Z H13UB5 C13UA Y H13UB6 C13UB2 Z H13UB6 C13UA Y H14PA C14UA Z H14PA N14P' Y H14PB1 C14PB Z H14PB1 C14UA Y H14PB2 C14PB Z H14PB2 C14UA Y H14PC1 C14PC Z H14PC1 C14PB Y H14PC2 C14PC Z H14PC2 C14PB Y H14PD1 C14PD Z H14PD1 N14P' Y H14PD2 C14PD Z H14PD2 N14P' Y H15L' N15L' Z H15L' C14P' Y H15LA C15UA Z H15LA N15L' Y H15LB1 C15LB Z H15LB1 C15UA Y H15LB2 C15LB Z H15LB2 C15UA Y H15LC C15LC Z H15LC C15LB Y H15LD1 C15LD1 Z H15LD1 C15LC Y H15LD2 C15LD1 Z H15LD2 C15LC Y H15LD3 C15LD1 Z H15LD3 C15LC Y H15LD4 C15LD2 Z H15LD4 C15LC Y H15LD5 C15LD2 Z H15LD5 C15LC Y H15LD6 C15LD2 Z H15LD6 C15LC Y H16U' N16U' Z H16U' C15L' Y H16UB1 C16UB1 Z H16UB1 C16UA Y H16UB2 C16UB1 Z H16UB2 C16UA Y H16UB3 C16UB1 Z H16UB3 C16UA Y H16UB4 C16UB2 Z H16UB4 C16UA Y H16UB5 C16UB2 Z H16UB5 C16UA Y H16UB6 C16UB2 Z H16UB6 C16UA Y H17U' N17U' Z H17U' C16U' Y H17UB1 C17UB1 Z H17UB1 C17UA Y H17UB2 C17UB1 Z H17UB2 C17UA Y H17UB3 C17UB1 Z H17UB3 C17UA Y H17UB4 C17UB2 Z H17UB4 C17UA Y H17UB5 C17UB2 Z H17UB5 C17UA Y H17UB6 C17UB2 Z H17UB6 C17UA Y H18Q' N18Q' Z H18Q' C17U' Y H18QA C18UA Z H18QA N18Q' Y H18QB1 C18QB Z H18QB1 C18UA Y H18QB2 C18QB Z H18QB2 C18UA Y H18QC1 C18QC Z H18QC1 C18QB Y H18QC2 C18QC Z H18QC2 C18QB Y H18QE1 N18UE2 Z H18QE1 C18QD Y H18QE2 N18UE2 Z H18QE2 C18QD Y H19V' N19V' Z H19V' C18Q' Y H19VA C19UA Z H19VA N19V' Y H19VB C19VB Z H19VB C19UA Y H19VC1 C19VC1 Z H19VC1 C19VB Y H19VC2 C19VC1 Z H19VC2 C19VB Y H19VC3 C19VC1 Z H19VC3 C19VB Y H19VC4 C19VC2 Z H19VC4 C19VB Y H19VC5 C19VC2 Z H19VC5 C19VB Y H19VC6 C19VC2 Z H19VC6 C19VB Y H19Z1 C19Z2 Z H19Z1 O19Z Y H19Z2 C19Z2 Z H19Z2 O19Z Y H19Z O19Z Z H19Z C19Z2 Y H20ZB1 C20ZB Z H20ZB1 C20Z' Y H20ZB2 C20ZB Z H20ZB2 C20Z' Y H20ZB3 C20ZB Z H20ZB3 C20Z' Y H21U' N21U' Z H21U' C20Z' Y H21UB1 C21UB1 Z H21UB1 C21UA Y H21UB2 C21UB1 Z H21UB2 C21UA Y H21UB3 C21UB1 Z H21UB3 C21UA Y H21UB4 C21UB2 Z H21UB4 C21UA Y H21UB5 C21UB2 Z H21UB5 C21UA Y H21UB6 C21UB2 Z H21UB6 C21UA Y H22G' N22G' Z H22G' C21U' Y H22GA1 C22GA Z H22GA1 N22G' Y H22GA2 C22GA Z H22GA2 N22G' Y H23U' N23U' Z H23U' C22G' Y H23UB1 C23UB1 Z H23UB1 C23UA Y H23UB2 C23UB1 Z H23UB2 C23UA Y H23UB3 C23UB1 Z H23UB3 C23UA Y H23UB4 C23UB2 Z H23UB4 C23UA Y H23UB5 C23UB2 Z H23UB5 C23UA Y H23UB6 C23UB2 Z H23UB6 C23UA Y H24L' N24L' Z H24L' C23U' Y H24LA C24LA Z H24LA N24L' Y H24LB1 C24LB Z H24LB1 C24LA Y H24LB2 C24LB Z H24LB2 C24LA Y H24LG C24LG Z H24LG C24LB Y H24D1 C24LD1 Z H24D1 C24LG Y H24D2 C24LD1 Z H24D2 C24LG Y H24D3 C24LD1 Z H24D3 C24LG Y H24D4 C24LD2 Z H24D4 C24LG Y H24D5 C24LD2 Z H24D5 C24LG Y H24D6 C24LD2 Z H24D6 C24LG Y H25U' N25U' Z H25U' C24L' Y H25UB1 C25UB1 Z H25UB1 C25UA Y H25UB2 C25UB1 Z H25UB2 C25UA Y H25UB3 C25UB1 Z H25UB3 C25UA Y H25UB4 C25UB2 Z H25UB4 C25UA Y H25UB5 C25UB2 Z H25UB5 C25UA Y H25UB6 C25UB2 Z H25UB6 C25UA Y H26Q' N26Q' Z H26Q' C25U' Y H26QA C26QA Z H26QA N26Q' Y H26QB1 C26QB Z H26QB1 C26QA Y H26QB2 C26QB Z H26QB2 C26QA Y H26QC1 C26QC Z H26QC1 C26QB Y H26QC2 C26QC Z H26QC2 C26QB Y H26QE1 N26QE Z H26QE1 C26D Y H26QE2 N26QE Z H26QE2 C26D Y H27U' N27U' Z H27U' C26Q' Y H27UB1 C27UB1 Z H27UB1 C27UA Y H27UB2 C27UB1 Z H27UB2 C27UA Y H27UB3 C27UB1 Z H27UB3 C27UA Y H27UB4 C27UB2 Z H27UB4 C27UA Y H27UB5 C27UB2 Z H27UB5 C27UA Y H27UB6 C27UB2 Z H27UB6 C27UA Y H28U' N28U' Z H28U' C27U' Y H28UB1 C28UB1 Z H28UB1 C28UA Y H28UB2 C28UB1 Z H28UB2 C28UA Y H28UB3 C28UB1 Z H28UB3 C28UA Y H28UB4 C28UB2 Z H28UB4 C28UA Y H28UB5 C28UB2 Z H28UB5 C28UA Y H28UB6 C28UB2 Z H28UB6 C28UA Y H29U' N29U' Z H29U' C28U' Y H29UB1 C29UB1 Z H29UB1 C29UA Y H29UB2 C29UB1 Z H29UB2 C29UA Y H29UB3 C29UB1 Z H29UB3 C29UA Y H29UB4 C29UB2 Z H29UB4 C29UA Y H29UB5 C29UB2 Z H29UB5 C29UA Y H29UB6 C29UB2 Z H29UB6 C29UA Y H30A' N30A' Z H30A' C29U' Y H30AA C30AA Z H30AA N30A' Y H30AB1 C30AB Z H30AB1 C30AA Y H30AB2 C30AB Z H30AB2 C30AA Y H30AB3 C30AB Z H30AB3 C30AA Y H31A' N31A' Z H31A' C30A' Y H31AA C31AA Z H31AA N31A' Y H31AB1 C31AB Z H31AB1 C31AA Y H31AB2 C31AB Z H31AB2 C31AA Y H31AB3 C31AB Z H31AB3 C31AA Y H32U' N32U' Z H32U' C31A' Y H32UB1 C32UB1 Z H32UB1 C32UA Y H32UB2 C32UB1 Z H32UB2 C32UA Y H32UB3 C32UB1 Z H32UB3 C32UA Y H32UB4 C32UB2 Z H32UB4 C32UA Y H32UB5 C32UB2 Z H32UB5 C32UA Y H32UB6 C32UB2 Z H32UB6 C32UA Y H33PA C33PA Z H33PA N33P' Y H33PB1 C33PB Z H33PB1 C33PA Y H33PB2 C33PB Z H33PB2 C33PA Y H33PC1 C33PC Z H33PC1 C33PB Y H33PC2 C33PC Z H33PC2 C33PB Y H33PD1 C33PD Z H33PD1 N33P' Y H33PD2 C33PD Z H33PD2 N33P' Y H34L' N34L' Z H34L' C33P' Y H34LA C34LA Z H34LA N34L' Y H34LB1 C34LB Z H34LB1 C34LA Y H34LB2 C34LB Z H34LB2 C34LA Y H34LC C34JC Z H34LC C34LB Y H34LD1 C34LD1 Z H34LD1 C34JC Y H34LD2 C34LD1 Z H34LD2 C34JC Y H34LD3 C34LD1 Z H34LD3 C34JC Y H34LD4 C34LD2 Z H34LD4 C34JC Y H34LD5 C34LD2 Z H34LD5 C34JC Y H34LD6 C34LD2 Z H34LD6 C34JC Y H35U' N35U' Z H35U' C34L' Y H35UB1 C35UB1 Z H35UB1 C35UA Y H35UB2 C35UB1 Z H35UB2 C35UA Y H35UB3 C35UB1 Z H35UB3 C35UA Y H35UB4 C35UB2 Z H35UB4 C35UA Y H35UB5 C35UB2 Z H35UB5 C35UA Y H35UB6 C35UB2 Z H35UB6 C35UA Y H36U' N36U' Z H36U' C35U' Y H36UB1 C36UB1 Z H36UB1 C36UA Y H36UB2 C36UB1 Z H36UB2 C36UA Y H36UB3 C36UB1 Z H36UB3 C36UA Y H36UB4 C36UB2 Z H36UB4 C36UA Y H36UB5 C36UB2 Z H36UB5 C36UA Y H36UB6 C36UB2 Z H36UB6 C36UA Y H37Q' N37Q' Z H37Q' C36U' Y H37QA C37QA Z H37QA N37Q' Y H37QB1 C37QB Z H37QB1 C37QA Y H37QB2 C37QB Z H37QB2 C37QA Y H37QC1 C37QC Z H37QC1 C37QB Y H37QC2 C37QC Z H37QC2 C37QB Y H37QE1 N37QE Z H37QE1 C37QD Y H37QE2 N37QE Z H37QE2 C37QD Y H38V' N38V' Z H38V' C37Q' Y H38VA C38VA Z H38VA N38V' Y H38VB C38VB Z H38VB C38VA Y H38VC1 C38VC1 Z H38VC1 C38VB Y H38VC2 C38VC1 Z H38VC2 C38VB Y H38VC3 C38VC1 Z H38VC3 C38VB Y H38VC4 C38VC2 Z H38VC4 C38VB Y H38VC5 C38VC2 Z H38VC5 C38VB Y H38VC6 C38VC2 Z H38VC6 C38VB Y H38Z1 C38T Z H38Z1 O38Z Y H38Z2 C38T Z H38Z2 O38Z Y H38Z O38Z Z H38Z C38T Y H39A C393 Z H39A C392 Y H39B C393 Z H39B C392 Y H39C C393 Z H39C C392 Y H40A C403 Z H40A C402 Y H40B C403 Z H40B C402 Y H40C C403 Z H40C C402 Y #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O01Z' C01Z' 1.267(6) . . yes O02U' C02U' 1.245(9) . . yes O03G' C03G' 1.240(9) . . yes O04U' C04U' 1.241(7) . . yes O05L' C05L' 1.230(7) . . yes O06U' C06U' 1.249(7) . . yes O07Q' C07Q' 1.234(7) . . yes O07QE C07QD 1.230(13) . . yes O08U' C08U' 1.229(7) . . yes O09U' C09U' 1.225(7) . . yes O10U' C10U' 1.238(7) . . yes O11A' C11A' 1.238(7) . . yes O12A' C12A' 1.246(7) . . yes O13U' C13U' 1.235(8) . . yes O14P' C14P' 1.222(7) . . yes O15L' C15L' 1.218(7) . . yes O16U' C16U' 1.239(8) . . yes O17U' C17U' 1.215(8) . . yes O18Q' C18Q' 1.224(9) . . yes O18QE1 C18QD 1.253(9) . . yes O19Z C19Z2 1.423(18) . . yes O19Z H19Z 0.960(14) . . no O20Z' C20Z' 1.258(7) . . yes O21U' C21U' 1.228(9) . . yes O22G' C22G' 1.222(9) . . yes O23U' C23U' 1.225(9) . . yes O26' C26Q' 1.229(7) . . yes O24L' C24L' 1.225(9) . . yes O25U' C25U' 1.236(7) . . yes O26QE C26D 1.238(10) . . yes O27U' C27U' 1.219(9) . . yes O28U' C28U' 1.256(7) . . yes O29U' C29U' 1.231(7) . . yes O30A' C30A' 1.230(7) . . yes O31A' C31A' 1.226(7) . . yes O32U' C32U' 1.231(8) . . yes O33P' C33P' 1.248(7) . . yes O34L' C34L' 1.218(7) . . yes O35U' C35U' 1.223(8) . . yes O36U' C36U' 1.235(8) . . yes O37Q' C37Q' 1.240(9) . . yes O37QE C37QD 1.2173 . . yes O38Z C38T 1.3337 . . yes O38Z H38Z 0.9700 . . no N02U' C02UA 1.467(10) . . yes N02U' C01Z' 1.345(11) . . yes N03G' C03GA 1.451(9) . . yes N03G' C02U' 1.313(10) . . yes N04U' C04UA 1.480(9) . . yes N04U' C03G' 1.319(10) . . yes N05L' C04U' 1.354(9) . . yes N05L' C05UA 1.451(9) . . yes N06U' C05L' 1.342(9) . . yes N06U' C06UA 1.469(9) . . yes N07Q' C07QA 1.468(9) . . yes N07Q' C06U' 1.328(9) . . yes N07QE C07QD 1.2916 . . yes N08U' C07Q' 1.331(9) . . yes N08U' C08UA 1.476(9) . . yes N09U' C09UA 1.467(9) . . yes N09U' C08U' 1.348(9) . . yes N10U' C10UA 1.456(9) . . yes N10U' C09U' 1.325(8) . . yes N11A' C10U' 1.330(9) . . yes N11A' C11UA 1.463(9) . . yes N12A' C12UA 1.449(9) . . yes N12A' C11A' 1.325(9) . . yes N13U' C12A' 1.323(9) . . yes N13U' C13UA 1.459(9) . . yes N14P' C14UA 1.471(9) . . yes N14P' C14PD 1.468(9) . . yes N14P' C13U' 1.346(9) . . yes N15L' C14P' 1.330(8) . . yes N15L' C15UA 1.474(9) . . yes N16U' C16UA 1.472(9) . . yes N16U' C15L' 1.356(9) . . yes N17U' C17UA 1.463(8) . . yes N17U' C16U' 1.334(8) . . yes N18Q' C17U' 1.332(9) . . yes N18Q' C18UA 1.460(9) . . yes N18UE2 C18QD 1.326(9) . . yes N19V' C18Q' 1.314(10) . . yes N19V' C19UA 1.454(11) . . yes N02U' H02U' 1.006(9) . . no N03G' H03G' 1.006(9) . . no N04U' H04U' 1.007(9) . . no N05L' H05L' 1.007(9) . . no N06U' H06U' 1.007(9) . . no N07Q' H07Q' 1.008(9) . . no N07QE H07QE1 1.0100 . . no N07QE H07QE2 1.0100 . . no N08U' H08U' 1.005(9) . . no N09U' H09U' 1.007(9) . . no N10U' H10U' 1.007(9) . . no N11A' H11A' 1.007(9) . . no N12A' H12A' 1.006(9) . . no N13U' H13U' 1.007(8) . . no N15L' H15L' 1.006(9) . . no N16U' H16U' 1.005(9) . . no N17U' H17U' 1.006(8) . . no N18Q' H18Q' 1.006(8) . . no N18UE2 H18QE1 1.006(8) . . no N18UE2 H18QE2 1.005(9) . . no N19V' H19V' 1.008(9) . . no N21U' C20Z' 1.222(13) . . yes N21U' C21UA 1.441(12) . . yes N22G' C21U' 1.323(11) . . yes N22G' C22GA 1.469(10) . . yes N23U' C23UA 1.469(10) . . yes N23U' C22G' 1.318(10) . . yes N24L' C24LA 1.467(9) . . yes N24L' C23U' 1.323(10) . . yes N25U' C24L' 1.309(10) . . yes N25U' C25UA 1.485(10) . . yes N26Q' C26QA 1.447(9) . . yes N26Q' C25U' 1.322(10) . . yes N26QE C26D 1.308(10) . . yes N27U' C27UA 1.470(9) . . yes N27U' C26Q' 1.347(9) . . yes N28U' C28UA 1.482(10) . . yes N28U' C27U' 1.328(10) . . yes N29U' C29UA 1.470(9) . . yes N29U' C28U' 1.317(10) . . yes N30A' C30AA 1.450(9) . . yes N30A' C29U' 1.321(9) . . yes N31A' C31AA 1.455(9) . . yes N31A' C30A' 1.332(9) . . yes N32U' C32UA 1.473(9) . . yes N32U' C31A' 1.328(9) . . yes N33P' C32U' 1.335(9) . . yes N33P' C33PD 1.476(9) . . yes N33P' C33PA 1.479(9) . . yes N34L' C33P' 1.330(8) . . yes N34L' C34LA 1.455(8) . . yes N35U' C35UA 1.442(9) . . yes N35U' C34L' 1.349(9) . . yes N36U' C35U' 1.326(8) . . yes N36U' C36UA 1.467(9) . . yes N37Q' C37QA 1.458(9) . . yes N37Q' C36U' 1.326(9) . . yes N37QE C37QD 1.3364 . . yes N38V' C38VA 1.4619 . . yes N38V' C37Q' 1.336(9) . . yes N21U' H21U' 1.029(6) . . no N22G' H22G' 1.006(9) . . no N23U' H23U' 1.006(9) . . no N24L' H24L' 1.006(9) . . no N25U' H25U' 1.007(9) . . no N26Q' H26Q' 1.004(9) . . no N26QE H26QE1 1.006(9) . . no N26QE H26QE2 1.006(9) . . no N27U' H27U' 1.004(9) . . no N28U' H28U' 1.007(9) . . no N29U' H29U' 1.007(9) . . no N30A' H30A' 1.007(9) . . no N31A' H31A' 1.006(9) . . no N32U' H32U' 1.006(8) . . no N34L' H34L' 1.007(9) . . no N35U' H35U' 1.005(9) . . no N36U' H36U' 1.006(8) . . no N37Q' H37Q' 1.007(8) . . no N37QE H37QE1 0.9400 . . no N37QE H37QE2 1.1000 . . no N38V' H38V' 1.0100 . . no N391 C392 1.0307 . . yes N401 C402 1.1968 . . yes C01Z' C01ZB 1.492(10) . . no C02UA C02UB2 1.511(18) . . no C02UA C02U' 1.547(10) . . no C02UA C02UB1 1.537(12) . . no C03GA C03G' 1.530(10) . . no C04UA C04UB1 1.538(10) . . no C04UA C04UB2 1.521(10) . . no C04UA C04U' 1.528(9) . . no C05UA C05L' 1.526(9) . . no C05UA C05LB 1.539(10) . . no C05LB C05LC 1.535(10) . . no C05LC C05LD2 1.507(11) . . no C05LC C05LD1 1.511(8) . . no C06UA C06UB1 1.515(11) . . no C06UA C06UB2 1.527(11) . . no C06UA C06U' 1.532(9) . . no C07QA C07Q' 1.524(9) . . no C07QA C07QB 1.492(10) . . no C07QB C07QC 1.538(11) . . no C07QC C07QD 1.468(16) . . no C08UA C08U' 1.545(10) . . no C08UA C08UB1 1.545(10) . . no C08UA C08UB2 1.517(10) . . no C09UA C09UB2 1.523(9) . . no C09UA C09UB1 1.542(10) . . no C09UA C09U' 1.560(9) . . no C10UA C10UB1 1.524(9) . . no C10UA C10UB2 1.526(10) . . no C10UA C10U' 1.548(9) . . no C11UA C11AB 1.510(9) . . no C11UA C11A' 1.519(9) . . no C12UA C12AB 1.520(9) . . no C12UA C12A' 1.526(9) . . no C13UA C13U' 1.544(9) . . no C13UA C13UB1 1.546(10) . . no C13UA C13UB2 1.541(10) . . no C14UA C14P' 1.525(9) . . no C14UA C14PB 1.514(10) . . no C14PB C14PC 1.524(9) . . no C14PC C14PD 1.527(9) . . no C15UA C15LB 1.519(9) . . no C15UA C15L' 1.533(9) . . no C15LB C15LC 1.523(9) . . no C15LC C15LD2 1.536(10) . . no C15LC C15LD1 1.520(9) . . no C16UA C16U' 1.534(9) . . no C16UA C16UB2 1.536(9) . . no C16UA C16UB1 1.551(9) . . no C17UA C17U' 1.547(9) . . no C17UA C17UB2 1.532(10) . . no C17UA C17UB1 1.522(9) . . no C18UA C18Q' 1.526(10) . . no C18UA C18QB 1.521(10) . . no C18QB C18QC 1.520(9) . . no C18QC C18QD 1.485(10) . . no C19UA C19Z2 1.517(14) . . no C19UA C19VB 1.542(16) . . no C19VB C19VC2 1.523(15) . . no C19VB C19VC1 1.55(2) . . no C01ZB H01ZB1 1.100(13) . . no C01ZB H01ZB3 1.09(2) . . no C01ZB H01ZB2 1.089(15) . . no C02UB1 H02UB2 1.092(11) . . no C02UB1 H02UB1 1.093(14) . . no C02UB1 H02UB3 1.094(11) . . no C02UB2 H02UB4 1.090(13) . . no C02UB2 H02UB5 1.094(15) . . no C02UB2 H02UB6 1.107(11) . . no C03GA H03GA2 1.099(10) . . no C03GA H03GA1 1.099(9) . . no C04UB1 H04UB3 1.093(11) . . no C04UB1 H04UB1 1.093(10) . . no C04UB1 H04UB2 1.095(11) . . no C04UB2 H04UB5 1.093(11) . . no C04UB2 H04UB6 1.094(10) . . no C04UB2 H04UB4 1.092(10) . . no C05UA H05UA 1.101(10) . . no C05LB H05LB2 1.093(11) . . no C05LB H05LB1 1.093(10) . . no C05LC H05LC 1.095(12) . . no C05LD1 H05LD3 1.095(12) . . no C05LD1 H05LD1 1.105(10) . . no C05LD1 H05LD2 1.0949(7) . . no C05LD2 H05LD4 1.096(15) . . no C05LD2 H05LD5 1.098(14) . . no C05LD2 H05LD6 1.09(2) . . no C06UB1 H06UB1 1.093(11) . . no C06UB1 H06UB3 1.093(10) . . no C06UB1 H06UB2 1.095(10) . . no C06UB2 H06UB6 1.093(10) . . no C06UB2 H06UB5 1.094(11) . . no C06UB2 H06UB4 1.093(11) . . no C07QA H07QA 1.101(9) . . no C07QB H07QB2 1.092(10) . . no C07QB H07QB1 1.093(11) . . no C07QC H07QC2 1.093(11) . . no C07QC H07QC1 1.093(12) . . no C08UB1 H08UB1 1.094(11) . . no C08UB1 H08UB3 1.093(11) . . no C08UB1 H08UB2 1.093(11) . . no C08UB2 H08UB4 1.094(11) . . no C08UB2 H08UB6 1.093(10) . . no C08UB2 H08UB5 1.094(11) . . no C09UB1 H09UB2 1.094(10) . . no C09UB1 H09UB3 1.094(10) . . no C09UB1 H09UB1 1.094(11) . . no C09UB2 H09UB4 1.094(11) . . no C09UB2 H09UB5 1.093(11) . . no C09UB2 H09UB6 1.095(9) . . no C10UB1 H10UB3 1.094(9) . . no C10UB1 H10UB1 1.093(11) . . no C10UB1 H10UB2 1.092(10) . . no C10UB2 H10UB6 1.095(9) . . no C10UB2 H10UB5 1.092(10) . . no C10UB2 H10UB4 1.093(11) . . no C11UA H11AA 1.100(9) . . no C11AB H11AB1 1.091(9) . . no C11AB H11AB3 1.094(9) . . no C11AB H11AB2 1.095(9) . . no C12UA H12AA 1.101(9) . . no C12AB H12AB1 1.094(12) . . no C12AB H12AB3 1.094(11) . . no C12AB H12AB2 1.093(9) . . no C13UB1 H13UB2 1.095(11) . . no C13UB1 H13UB1 1.093(9) . . no C13UB1 H13UB3 1.092(12) . . no C13UB2 H13UB5 1.093(11) . . no C13UB2 H13UB4 1.094(10) . . no C13UB2 H13UB6 1.093(9) . . no C14UA H14PA 1.101(10) . . no C14PB H14PB1 1.093(9) . . no C14PB H14PB2 1.094(11) . . no C14PC H14PC1 1.094(11) . . no C14PC H14PC2 1.094(10) . . no C14PD H14PD1 1.100(10) . . no C14PD H14PD2 1.101(9) . . no C15UA H15LA 1.100(9) . . no C15LB H15LB2 1.093(10) . . no C15LB H15LB1 1.093(9) . . no C15LC H15LC 1.096(10) . . no C15LD1 H15LD1 1.092(9) . . no C15LD1 H15LD3 1.092(10) . . no C15LD1 H15LD2 1.094(11) . . no C15LD2 H15LD4 1.094(9) . . no C15LD2 H15LD5 1.093(11) . . no C15LD2 H15LD6 1.095(9) . . no C16UB1 H16UB1 1.095(9) . . no C16UB1 H16UB3 1.093(9) . . no C16UB1 H16UB2 1.093(10) . . no C16UB2 H16UB5 1.092(9) . . no C16UB2 H16UB4 1.093(10) . . no C16UB2 H16UB6 1.093(11) . . no C17UB1 H17UB2 1.094(9) . . no C17UB1 H17UB1 1.093(10) . . no C17UB1 H17UB3 1.094(9) . . no C17UB2 H17UB5 1.094(9) . . no C17UB2 H17UB6 1.094(9) . . no C17UB2 H17UB4 1.094(9) . . no C18UA H18QA 1.102(9) . . no C18QB H18QB2 1.093(9) . . no C18QB H18QB1 1.096(9) . . no C18QC H18QC1 1.095(9) . . no C18QC H18QC2 1.094(9) . . no C19UA H19VA 1.101(9) . . no C19VB H19VB 1.089(5) . . no C19VC1 H19VC2 1.109(5) . . no C19VC1 H19VC1 1.10(2) . . no C19VC1 H19VC3 1.09(3) . . no C19VC2 H19VC4 1.105(17) . . no C19VC2 H19VC6 1.073(8) . . no C19VC2 H19VC5 1.11(2) . . no C19Z2 H19Z2 1.105(6) . . no C19Z2 H19Z1 1.089(19) . . no C20Z' C20ZB 1.541(11) . . no C21UA C21UB1 1.608(18) . . no C21UA C21U' 1.542(12) . . no C21UA C21UB2 1.51(2) . . no C22GA C22G' 1.533(10) . . no C23UA C23UB1 1.550(11) . . no C23UA C23U' 1.540(10) . . no C23UA C23UB2 1.513(11) . . no C24LA C24LB 1.525(9) . . no C24LA C24L' 1.547(10) . . no C24LB C24LG 1.502(11) . . no C24LG C24LD2 1.499(13) . . no C24LG C24LD1 1.562(13) . . no C25UA C25UB2 1.515(12) . . no C25UA C25UB1 1.530(12) . . no C25UA C25U' 1.545(10) . . no C26QA C26QB 1.519(10) . . no C26QA C26Q' 1.527(9) . . no C26QB C26QC 1.516(7) . . no C26QC C26D 1.498(9) . . no C27UA C27U' 1.566(10) . . no C27UA C27UB1 1.527(10) . . no C27UA C27UB2 1.507(10) . . no C28UA C28U' 1.533(10) . . no C28UA C28UB2 1.529(9) . . no C28UA C28UB1 1.534(11) . . no C29UA C29UB1 1.515(9) . . no C29UA C29UB2 1.512(10) . . no C29UA C29U' 1.554(9) . . no C30AA C30AB 1.516(10) . . no C30AA C30A' 1.540(9) . . no C31AA C31AB 1.540(9) . . no C31AA C31A' 1.527(9) . . no C32UA C32UB2 1.526(11) . . no C32UA C32U' 1.558(9) . . no C32UA C32UB1 1.524(10) . . no C33PA C33PB 1.525(10) . . no C33PA C33P' 1.504(9) . . no C33PB C33PC 1.526(9) . . no C33PC C33PD 1.516(9) . . no C34LA C34LB 1.536(9) . . no C34LA C34L' 1.537(10) . . no C34LB C34JC 1.496(9) . . no C34JC C34LD2 1.542(11) . . no C34JC C34LD1 1.547(9) . . no C35UA C35UB2 1.520(9) . . no C35UA C35UB1 1.543(9) . . no C35UA C35U' 1.557(9) . . no C36UA C36UB1 1.544(10) . . no C36UA C36UB2 1.521(10) . . no C36UA C36U' 1.534(9) . . no C37QA C37Q' 1.530(9) . . no C37QA C37QB 1.522(10) . . no C37QB C37QC 1.504(9) . . no C37QC C37QD 1.5054 . . no C38VA C38T 1.3817 . . no C38VA C38VB 1.5003 . . no C38VB C38VC2 1.4125 . . no C38VB C38VC1 1.5674 . . no C20ZB H20ZB2 1.091(16) . . no C20ZB H20ZB1 1.105(9) . . no C20ZB H20ZB3 1.09(2) . . no C21UB1 H21UB2 1.093(14) . . no C21UB1 H21UB3 1.09(2) . . no C21UB1 H21UB1 1.09(2) . . no C21UB2 H21UB6 1.106(11) . . no C21UB2 H21UB5 1.103(15) . . no C21UB2 H21UB4 1.096(13) . . no C22GA H22GA1 1.099(11) . . no C22GA H22GA2 1.101(12) . . no C23UB1 H23UB2 1.094(11) . . no C23UB1 H23UB3 1.094(10) . . no C23UB1 H23UB1 1.092(11) . . no C23UB2 H23UB6 1.094(11) . . no C23UB2 H23UB4 1.094(12) . . no C23UB2 H23UB5 1.091(11) . . no C24LA H24LA 1.100(10) . . no C24LB H24LB2 1.094(10) . . no C24LB H24LB1 1.093(10) . . no C24LG H24LG 1.095(11) . . no C24LD1 H24D3 1.093(18) . . no C24LD1 H24D2 1.084(15) . . no C24LD1 H24D1 1.096(15) . . no C24LD2 H24D4 1.090(17) . . no C24LD2 H24D5 1.088(15) . . no C24LD2 H24D6 1.101(16) . . no C25UB1 H25UB2 1.092(11) . . no C25UB1 H25UB3 1.095(12) . . no C25UB1 H25UB1 1.094(13) . . no C25UB2 H25UB6 1.093(10) . . no C25UB2 H25UB4 1.094(13) . . no C25UB2 H25UB5 1.094(11) . . no C26QA H26QA 1.101(9) . . no C26QB H26QB2 1.094(10) . . no C26QB H26QB1 1.094(10) . . no C26QC H26QC2 1.091(10) . . no C26QC H26QC1 1.080(9) . . no C27UB1 H27UB2 1.094(10) . . no C27UB1 H27UB3 1.093(11) . . no C27UB1 H27UB1 1.095(11) . . no C27UB2 H27UB5 1.093(11) . . no C27UB2 H27UB6 1.094(10) . . no C27UB2 H27UB4 1.093(11) . . no C28UB1 H28UB2 1.092(11) . . no C28UB1 H28UB1 1.095(10) . . no C28UB1 H28UB3 1.094(11) . . no C28UB2 H28UB4 1.092(10) . . no C28UB2 H28UB6 1.085(4) . . no C28UB2 H28UB5 1.094(10) . . no C29UB1 H29UB3 1.093(9) . . no C29UB1 H29UB1 1.094(11) . . no C29UB1 H29UB2 1.096(10) . . no C29UB2 H29UB5 1.094(10) . . no C29UB2 H29UB6 1.093(10) . . no C29UB2 H29UB4 1.093(11) . . no C30AA H30AA 1.101(9) . . no C30AB H30AB3 1.093(9) . . no C30AB H30AB1 1.095(9) . . no C30AB H30AB2 1.093(9) . . no C31AA H31AA 1.100(9) . . no C31AB H31AB2 1.094(9) . . no C31AB H31AB1 1.094(11) . . no C31AB H31AB3 1.092(11) . . no C32UB1 H32UB1 1.093(11) . . no C32UB1 H32UB3 1.094(10) . . no C32UB1 H32UB2 1.096(9) . . no C32UB2 H32UB6 1.093(9) . . no C32UB2 H32UB4 1.095(11) . . no C32UB2 H32UB5 1.093(11) . . no C33PA H33PA 1.101(10) . . no C33PB H33PB1 1.093(11) . . no C33PB H33PB2 1.092(9) . . no C33PC H33PC2 1.094(10) . . no C33PC H33PC1 1.094(11) . . no C33PD H33PD2 1.100(9) . . no C33PD H33PD1 1.099(10) . . no C34LA H34LA 1.102(9) . . no C34LB H34LB2 1.093(9) . . no C34LB H34LB1 1.094(10) . . no C34JC H34LC 1.096(11) . . no C34LD1 H34LD2 1.093(12) . . no C34LD1 H34LD3 1.093(11) . . no C34LD1 H34LD1 1.094(12) . . no C34LD2 H34LD6 1.094(11) . . no C34LD2 H34LD5 1.095(13) . . no C34LD2 H34LD4 1.093(10) . . no C35UB1 H35UB1 1.092(12) . . no C35UB1 H35UB2 1.094(10) . . no C35UB1 H35UB3 1.094(11) . . no C35UB2 H35UB5 1.095(12) . . no C35UB2 H35UB6 1.093(10) . . no C35UB2 H35UB4 1.094(10) . . no C36UB1 H36UB3 1.094(10) . . no C36UB1 H36UB1 1.093(11) . . no C36UB1 H36UB2 1.094(9) . . no C36UB2 H36UB6 1.092(9) . . no C36UB2 H36UB4 1.095(9) . . no C36UB2 H36UB5 1.094(9) . . no C37QA H37QA 1.100(9) . . no C37QB H37QB2 1.094(9) . . no C37QB H37QB1 1.093(9) . . no C37QC H37QC1 1.094(9) . . no C37QC H37QC2 1.091(9) . . no C38VA H38VA 1.1000 . . no C38VB H38VB 1.1000 . . no C38VC1 H38VC3 1.0900 . . no C38VC1 H38VC1 1.0900 . . no C38VC1 H38VC2 1.0900 . . no C38VC2 H38VC5 1.0900 . . no C38VC2 H38VC4 1.0900 . . no C38VC2 H38VC6 1.0900 . . no C38T H38Z2 1.1000 . . no C38T H38Z1 1.1000 . . no C392 C393 1.4140 . . no C393 H39B 1.0900 . . no C393 H39C 1.0900 . . no C393 H39A 1.0900 . . no C402 C403 1.3011 . . no C403 H40A 1.0900 . . no C403 H40B 1.0900 . . no C403 H40C 1.0900 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C19Z2 O19Z H19Z 110.7(9) . . . no C38T O38Z H38Z 111.00 . . . no C01Z' N02U' C02UA 122.5(6) . . . yes C02U' N03G' C03GA 120.5(6) . . . yes C03G' N04U' C04UA 121.5(6) . . . yes C04U' N05L' C05UA 120.8(6) . . . yes C05L' N06U' C06UA 122.8(6) . . . yes C06U' N07Q' C07QA 122.3(6) . . . yes C07Q' N08U' C08UA 121.4(6) . . . yes C08U' N09U' C09UA 122.3(6) . . . yes C09U' N10U' C10UA 121.4(6) . . . yes C10U' N11A' C11UA 121.0(6) . . . yes C11A' N12A' C12UA 123.1(6) . . . yes C12A' N13U' C13UA 122.0(6) . . . yes C14UA N14P' C14PD 111.3(5) . . . yes C13U' N14P' C14UA 117.8(6) . . . yes C13U' N14P' C14PD 130.6(6) . . . yes C14P' N15L' C15UA 118.2(6) . . . yes C15L' N16U' C16UA 120.3(6) . . . yes C16U' N17U' C17UA 123.7(6) . . . yes C17U' N18Q' C18UA 122.7(6) . . . yes C18Q' N19V' C19UA 124.0(6) . . . yes C02UA N02U' H02U' 119.1(7) . . . no C01Z' N02U' H02U' 118.4(7) . . . no C02U' N03G' H03G' 120.1(7) . . . no C03GA N03G' H03G' 119.4(7) . . . no C03G' N04U' H04U' 119.4(7) . . . no C04UA N04U' H04U' 119.2(7) . . . no C05UA N05L' H05L' 119.6(7) . . . no C04U' N05L' H05L' 119.6(7) . . . no C06UA N06U' H06U' 118.4(7) . . . no C05L' N06U' H06U' 118.8(7) . . . no C06U' N07Q' H07Q' 118.8(7) . . . no C07QA N07Q' H07Q' 119.0(6) . . . no C07QD N07QE H07QE1 120.00 . . . no C07QD N07QE H07QE2 119.00 . . . no H07QE1 N07QE H07QE2 121.00 . . . no C08UA N08U' H08U' 119.3(6) . . . no C07Q' N08U' H08U' 119.3(6) . . . no C08U' N09U' H09U' 119.0(7) . . . no C09UA N09U' H09U' 118.8(6) . . . no C09U' N10U' H10U' 119.7(6) . . . no C10UA N10U' H10U' 118.9(6) . . . no C11UA N11A' H11A' 119.4(6) . . . no C10U' N11A' H11A' 119.6(7) . . . no C12UA N12A' H12A' 118.5(6) . . . no C11A' N12A' H12A' 118.4(6) . . . no C13UA N13U' H13U' 118.8(6) . . . no C12A' N13U' H13U' 119.3(7) . . . no C14P' N15L' H15L' 121.0(6) . . . no C15UA N15L' H15L' 120.9(6) . . . no C15L' N16U' H16U' 120.0(7) . . . no C16UA N16U' H16U' 119.7(6) . . . no C16U' N17U' H17U' 118.3(6) . . . no C17UA N17U' H17U' 118.0(6) . . . no C18UA N18Q' H18Q' 118.6(6) . . . no C17U' N18Q' H18Q' 118.7(7) . . . no C18QD N18UE2 H18QE1 120.0(7) . . . no C18QD N18UE2 H18QE2 120.0(7) . . . no H18QE1 N18UE2 H18QE2 120.0(8) . . . no C18Q' N19V' H19V' 117.8(8) . . . no C19UA N19V' H19V' 118.3(7) . . . no C20Z' N21U' C21UA 122.7(5) . . . yes C21U' N22G' C22GA 120.3(6) . . . yes C22G' N23U' C23UA 121.3(6) . . . yes C23U' N24L' C24LA 120.8(6) . . . yes C24L' N25U' C25UA 121.2(6) . . . yes C25U' N26Q' C26QA 120.2(6) . . . yes C26Q' N27U' C27UA 121.9(6) . . . yes C27U' N28U' C28UA 120.9(6) . . . yes C28U' N29U' C29UA 123.3(6) . . . yes C29U' N30A' C30AA 121.1(6) . . . yes C30A' N31A' C31AA 122.1(6) . . . yes C31A' N32U' C32UA 121.1(6) . . . yes C33PA N33P' C33PD 110.6(5) . . . yes C32U' N33P' C33PD 130.5(6) . . . yes C32U' N33P' C33PA 118.5(6) . . . yes C33P' N34L' C34LA 121.3(6) . . . yes C34L' N35U' C35UA 121.1(6) . . . yes C35U' N36U' C36UA 121.9(6) . . . yes C36U' N37Q' C37QA 121.3(6) . . . yes C37Q' N38V' C38VA 122.14 . . . yes C21UA N21U' H21U' 118.5(10) . . . no C20Z' N21U' H21U' 118.9(10) . . . no C22GA N22G' H22G' 119.4(7) . . . no C21U' N22G' H22G' 120.3(7) . . . no C23UA N23U' H23U' 119.2(7) . . . no C22G' N23U' H23U' 119.5(7) . . . no C23U' N24L' H24L' 119.7(7) . . . no C24LA N24L' H24L' 119.5(7) . . . no C25UA N25U' H25U' 119.4(7) . . . no C24L' N25U' H25U' 119.4(7) . . . no C26QA N26Q' H26Q' 120.0(7) . . . no C25U' N26Q' H26Q' 119.9(7) . . . no C26D N26QE H26QE1 120.0(7) . . . no H26QE1 N26QE H26QE2 119.9(8) . . . no C26D N26QE H26QE2 120.1(8) . . . no C26Q' N27U' H27U' 119.2(6) . . . no C27UA N27U' H27U' 118.9(6) . . . no C27U' N28U' H28U' 119.8(7) . . . no C28UA N28U' H28U' 119.3(7) . . . no C28U' N29U' H29U' 118.2(6) . . . no C29UA N29U' H29U' 118.5(6) . . . no C29U' N30A' H30A' 119.5(7) . . . no C30AA N30A' H30A' 119.4(6) . . . no C31AA N31A' H31A' 118.9(6) . . . no C30A' N31A' H31A' 118.9(6) . . . no C31A' N32U' H32U' 119.7(7) . . . no C32UA N32U' H32U' 119.3(6) . . . no C33P' N34L' H34L' 119.4(6) . . . no C34LA N34L' H34L' 119.3(6) . . . no C35UA N35U' H35U' 119.4(7) . . . no C34L' N35U' H35U' 119.5(7) . . . no C35U' N36U' H36U' 118.9(6) . . . no C36UA N36U' H36U' 119.3(6) . . . no C37QA N37Q' H37Q' 119.3(7) . . . no C36U' N37Q' H37Q' 119.4(7) . . . no H37QE1 N37QE H37QE2 121.00 . . . no C37QD N37QE H37QE2 118.00 . . . no C37QD N37QE H37QE1 121.00 . . . no C37Q' N38V' H38V' 119.00 . . . no C38VA N38V' H38V' 119.00 . . . no O01Z' C01Z' C01ZB 121.2(8) . . . yes N02U' C01Z' C01ZB 118.4(4) . . . yes O01Z' C01Z' N02U' 120.4(7) . . . yes C02UB1 C02UA C02UB2 109.4(7) . . . no N02U' C02UA C02UB1 108.0(5) . . . yes N02U' C02UA C02U' 108.4(6) . . . yes N02U' C02UA C02UB2 111.9(7) . . . yes C02U' C02UA C02UB2 112.1(5) . . . no C02U' C02UA C02UB1 106.9(7) . . . no O02U' C02U' N03G' 122.0(7) . . . yes O02U' C02U' C02UA 120.3(7) . . . yes N03G' C02U' C02UA 117.6(6) . . . yes N03G' C03GA C03G' 113.2(6) . . . yes N04U' C03G' C03GA 116.9(6) . . . yes O03G' C03G' N04U' 123.6(7) . . . yes O03G' C03G' C03GA 119.5(6) . . . yes C04U' C04UA C04UB1 108.1(6) . . . no N04U' C04UA C04U' 108.4(6) . . . yes N04U' C04UA C04UB1 107.9(5) . . . yes N04U' C04UA C04UB2 110.7(6) . . . yes C04U' C04UA C04UB2 111.4(5) . . . no C04UB1 C04UA C04UB2 110.3(6) . . . no N05L' C04U' C04UA 116.3(6) . . . yes O04U' C04U' N05L' 121.3(6) . . . yes O04U' C04U' C04UA 122.3(6) . . . yes N05L' C05UA C05LB 108.5(5) . . . yes N05L' C05UA C05L' 110.8(6) . . . yes C05L' C05UA C05LB 113.4(6) . . . no O05L' C05L' C05UA 121.0(6) . . . yes N06U' C05L' C05UA 116.8(6) . . . yes O05L' C05L' N06U' 122.2(6) . . . yes C05UA C05LB C05LC 114.5(5) . . . no C05LB C05LC C05LD1 109.3(5) . . . no C05LD1 C05LC C05LD2 109.4(8) . . . no C05LB C05LC C05LD2 114.2(9) . . . no N06U' C06UA C06UB1 108.6(5) . . . yes N06U' C06UA C06U' 107.8(6) . . . yes C06UB1 C06UA C06UB2 110.6(6) . . . no N06U' C06UA C06UB2 109.9(6) . . . yes C06U' C06UA C06UB1 108.4(6) . . . no C06U' C06UA C06UB2 111.3(5) . . . no O06U' C06U' N07Q' 122.1(6) . . . yes O06U' C06U' C06UA 121.5(6) . . . yes N07Q' C06U' C06UA 116.3(6) . . . yes N07Q' C07QA C07QB 108.8(5) . . . yes N07Q' C07QA C07Q' 112.1(5) . . . yes C07Q' C07QA C07QB 113.6(6) . . . no O07Q' C07Q' N08U' 124.0(6) . . . yes N08U' C07Q' C07QA 116.8(6) . . . yes O07Q' C07Q' C07QA 119.2(6) . . . yes C07QA C07QB C07QC 111.7(5) . . . no C07QB C07QC C07QD 111.6(5) . . . no O07QE C07QD C07QC 123.4(9) . . . yes N07QE C07QD C07QC 115.02 . . . yes O07QE C07QD N07QE 121.02 . . . yes C08U' C08UA C08UB1 109.1(6) . . . no C08U' C08UA C08UB2 110.7(5) . . . no C08UB1 C08UA C08UB2 110.0(6) . . . no N08U' C08UA C08UB1 107.2(5) . . . yes N08U' C08UA C08UB2 111.2(6) . . . yes N08U' C08UA C08U' 108.6(5) . . . yes O08U' C08U' N09U' 122.4(7) . . . yes O08U' C08U' C08UA 121.9(7) . . . yes N09U' C08U' C08UA 115.7(6) . . . yes C09U' C09UA C09UB1 107.7(6) . . . no N09U' C09UA C09UB2 112.2(6) . . . yes N09U' C09UA C09UB1 107.8(5) . . . yes C09UB1 C09UA C09UB2 110.7(6) . . . no N09U' C09UA C09U' 108.5(5) . . . yes C09U' C09UA C09UB2 109.7(5) . . . no O09U' C09U' N10U' 123.2(6) . . . yes O09U' C09U' C09UA 121.4(6) . . . yes N10U' C09U' C09UA 115.3(6) . . . yes N10U' C10UA C10U' 108.8(5) . . . yes C10UB1 C10UA C10UB2 109.3(6) . . . no N10U' C10UA C10UB2 110.6(6) . . . yes N10U' C10UA C10UB1 109.6(5) . . . yes C10U' C10UA C10UB1 107.2(5) . . . no C10U' C10UA C10UB2 111.3(5) . . . no N11A' C10U' C10UA 115.2(6) . . . yes O10U' C10U' N11A' 123.1(6) . . . yes O10U' C10U' C10UA 121.7(6) . . . yes C11A' C11UA C11AB 110.0(5) . . . no N11A' C11UA C11A' 113.4(5) . . . yes N11A' C11UA C11AB 109.7(5) . . . yes N12A' C11A' C11UA 117.0(6) . . . yes O11A' C11A' C11UA 118.7(6) . . . yes O11A' C11A' N12A' 124.2(6) . . . yes C12A' C12UA C12AB 109.9(6) . . . no N12A' C12UA C12A' 113.6(5) . . . yes N12A' C12UA C12AB 109.9(5) . . . yes O12A' C12A' C12UA 119.2(6) . . . yes N13U' C12A' C12UA 117.9(6) . . . yes O12A' C12A' N13U' 122.9(6) . . . yes N13U' C13UA C13U' 112.4(5) . . . yes N13U' C13UA C13UB2 110.2(5) . . . yes N13U' C13UA C13UB1 109.2(5) . . . yes C13UB1 C13UA C13UB2 108.0(6) . . . no C13U' C13UA C13UB1 107.1(5) . . . no C13U' C13UA C13UB2 109.8(5) . . . no O13U' C13U' N14P' 121.1(6) . . . yes N14P' C13U' C13UA 120.3(6) . . . yes O13U' C13U' C13UA 118.6(6) . . . yes N14P' C14UA C14PB 103.8(5) . . . yes C14P' C14UA C14PB 111.0(5) . . . no N14P' C14UA C14P' 115.4(5) . . . yes N15L' C14P' C14UA 118.5(6) . . . yes O14P' C14P' C14UA 118.2(6) . . . yes O14P' C14P' N15L' 123.3(6) . . . yes C14UA C14PB C14PC 103.6(5) . . . no C14PB C14PC C14PD 101.9(5) . . . no N14P' C14PD C14PC 102.5(5) . . . yes N15L' C15UA C15L' 110.3(5) . . . yes C15L' C15UA C15LB 111.7(5) . . . no N15L' C15UA C15LB 110.1(5) . . . yes O15L' C15L' N16U' 123.3(6) . . . yes N16U' C15L' C15UA 115.0(5) . . . yes O15L' C15L' C15UA 121.8(6) . . . yes C15UA C15LB C15LC 113.7(5) . . . no C15LB C15LC C15LD2 108.8(5) . . . no C15LB C15LC C15LD1 112.6(5) . . . no C15LD1 C15LC C15LD2 110.4(6) . . . no N16U' C16UA C16U' 109.4(5) . . . yes N16U' C16UA C16UB1 107.2(5) . . . yes N16U' C16UA C16UB2 110.9(6) . . . yes C16U' C16UA C16UB1 107.8(5) . . . no C16U' C16UA C16UB2 111.2(5) . . . no C16UB1 C16UA C16UB2 110.3(5) . . . no O16U' C16U' C16UA 121.5(6) . . . yes O16U' C16U' N17U' 122.6(6) . . . yes N17U' C16U' C16UA 115.9(6) . . . yes C17U' C17UA C17UB2 109.6(5) . . . no C17U' C17UA C17UB1 106.9(5) . . . no C17UB1 C17UA C17UB2 110.0(5) . . . no N17U' C17UA C17U' 110.7(5) . . . yes N17U' C17UA C17UB1 108.5(5) . . . yes N17U' C17UA C17UB2 111.2(5) . . . yes O17U' C17U' C17UA 121.2(6) . . . yes N18Q' C17U' C17UA 116.0(6) . . . yes O17U' C17U' N18Q' 122.7(6) . . . yes N18Q' C18UA C18Q' 114.0(5) . . . yes N18Q' C18UA C18QB 109.6(5) . . . yes C18Q' C18UA C18QB 112.6(6) . . . no O18Q' C18Q' C18UA 118.0(7) . . . yes N19V' C18Q' C18UA 118.4(6) . . . yes O18Q' C18Q' N19V' 123.6(7) . . . yes C18UA C18QB C18QC 111.8(5) . . . no C18QB C18QC C18QD 110.5(6) . . . no N18UE2 C18QD C18QC 118.6(6) . . . yes O18QE1 C18QD C18QC 121.0(6) . . . yes O18QE1 C18QD N18UE2 120.4(7) . . . yes C19VB C19UA C19Z2 114.2(8) . . . no N19V' C19UA C19Z2 110.8(8) . . . yes N19V' C19UA C19VB 108.7(6) . . . yes C19UA C19VB C19VC1 110.9(7) . . . no C19UA C19VB C19VC2 111.2(9) . . . no C19VC1 C19VB C19VC2 110.8(13) . . . no O19Z C19Z2 C19UA 111.9(9) . . . yes C01Z' C01ZB H01ZB1 108.6(10) . . . no H01ZB1 C01ZB H01ZB3 110.1(9) . . . no C01Z' C01ZB H01ZB2 110.0(6) . . . no H01ZB2 C01ZB H01ZB3 110.1(14) . . . no C01Z' C01ZB H01ZB3 109.8(11) . . . no H01ZB1 C01ZB H01ZB2 108.3(15) . . . no C02UA C02UB1 H02UB1 109.7(8) . . . no C02UA C02UB1 H02UB2 109.4(9) . . . no C02UA C02UB1 H02UB3 109.6(7) . . . no H02UB1 C02UB1 H02UB2 109.4(8) . . . no H02UB2 C02UB1 H02UB3 109.4(10) . . . no H02UB1 C02UB1 H02UB3 109.4(11) . . . no H02UB4 C02UB2 H02UB6 109.1(12) . . . no C02UA C02UB2 H02UB6 109.8(15) . . . no C02UA C02UB2 H02UB5 109.8(12) . . . no H02UB5 C02UB2 H02UB6 108.3(7) . . . no C02UA C02UB2 H02UB4 109.8(9) . . . no H02UB4 C02UB2 H02UB5 110.0(16) . . . no N03G' C03GA H03GA2 109.0(7) . . . no H03GA1 C03GA H03GA2 107.8(8) . . . no C03G' C03GA H03GA2 109.1(6) . . . no N03G' C03GA H03GA1 108.7(6) . . . no C03G' C03GA H03GA1 109.0(7) . . . no C04UA C04UB1 H04UB3 109.7(7) . . . no C04UA C04UB1 H04UB2 109.4(6) . . . no H04UB1 C04UB1 H04UB2 109.4(9) . . . no H04UB1 C04UB1 H04UB3 109.3(7) . . . no H04UB2 C04UB1 H04UB3 109.6(9) . . . no C04UA C04UB1 H04UB1 109.4(8) . . . no C04UA C04UB2 H04UB4 109.2(7) . . . no C04UA C04UB2 H04UB6 109.5(8) . . . no C04UA C04UB2 H04UB5 109.4(8) . . . no H04UB5 C04UB2 H04UB6 109.8(7) . . . no H04UB4 C04UB2 H04UB5 109.5(9) . . . no H04UB4 C04UB2 H04UB6 109.4(9) . . . no C05L' C05UA H05UA 107.8(6) . . . no N05L' C05UA H05UA 108.0(7) . . . no C05LB C05UA H05UA 108.2(7) . . . no C05LC C05LB H05LB1 108.7(7) . . . no C05UA C05LB H05LB1 108.4(7) . . . no C05LC C05LB H05LB2 108.8(7) . . . no H05LB1 C05LB H05LB2 107.4(7) . . . no C05UA C05LB H05LB2 108.8(7) . . . no C05LD1 C05LC H05LC 107.6(8) . . . no C05LB C05LC H05LC 108.1(8) . . . no C05LD2 C05LC H05LC 108.1(7) . . . no H05LD1 C05LD1 H05LD2 110.9(6) . . . no C05LC C05LD1 H05LD3 109.6(5) . . . no C05LC C05LD1 H05LD1 109.0(6) . . . no C05LC C05LD1 H05LD2 110.0(3) . . . no H05LD1 C05LD1 H05LD3 108.2(4) . . . no H05LD2 C05LD1 H05LD3 109.1(8) . . . no H05LD4 C05LD2 H05LD5 109.2(15) . . . no H05LD4 C05LD2 H05LD6 109.7(8) . . . no C05LC C05LD2 H05LD6 109.4(12) . . . no C05LC C05LD2 H05LD4 109.2(10) . . . no C05LC C05LD2 H05LD5 108.7(5) . . . no H05LD5 C05LD2 H05LD6 110.7(14) . . . no C06UA C06UB1 H06UB3 109.8(7) . . . no C06UA C06UB1 H06UB1 109.4(8) . . . no H06UB2 C06UB1 H06UB3 109.4(9) . . . no H06UB1 C06UB1 H06UB3 109.5(9) . . . no C06UA C06UB1 H06UB2 109.4(8) . . . no H06UB1 C06UB1 H06UB2 109.4(8) . . . no C06UA C06UB2 H06UB5 109.5(8) . . . no C06UA C06UB2 H06UB4 109.2(8) . . . no H06UB5 C06UB2 H06UB6 109.5(9) . . . no H06UB4 C06UB2 H06UB6 109.5(9) . . . no H06UB4 C06UB2 H06UB5 109.9(8) . . . no C06UA C06UB2 H06UB6 109.3(7) . . . no C07QB C07QA H07QA 107.4(7) . . . no N07Q' C07QA H07QA 107.6(6) . . . no C07Q' C07QA H07QA 107.2(6) . . . no C07QA C07QB H07QB1 109.4(8) . . . no C07QC C07QB H07QB1 109.6(8) . . . no H07QB1 C07QB H07QB2 107.9(7) . . . no C07QC C07QB H07QB2 109.2(8) . . . no C07QA C07QB H07QB2 109.0(8) . . . no C07QD C07QC H07QC2 109.8(9) . . . no C07QD C07QC H07QC1 108.1(9) . . . no C07QB C07QC H07QC2 109.7(8) . . . no C07QB C07QC H07QC1 109.1(8) . . . no H07QC1 C07QC H07QC2 108.4(8) . . . no H08UB2 C08UB1 H08UB3 109.4(10) . . . no H08UB1 C08UB1 H08UB2 109.2(8) . . . no H08UB1 C08UB1 H08UB3 109.7(9) . . . no C08UA C08UB1 H08UB1 109.4(8) . . . no C08UA C08UB1 H08UB2 109.5(8) . . . no C08UA C08UB1 H08UB3 109.6(6) . . . no C08UA C08UB2 H08UB5 109.7(8) . . . no C08UA C08UB2 H08UB6 109.5(6) . . . no H08UB4 C08UB2 H08UB5 109.7(7) . . . no H08UB5 C08UB2 H08UB6 109.5(9) . . . no C08UA C08UB2 H08UB4 109.2(7) . . . no H08UB4 C08UB2 H08UB6 109.3(9) . . . no H09UB1 C09UB1 H09UB2 109.2(7) . . . no H09UB1 C09UB1 H09UB3 109.3(9) . . . no C09UA C09UB1 H09UB1 109.5(8) . . . no C09UA C09UB1 H09UB2 109.3(7) . . . no C09UA C09UB1 H09UB3 109.9(6) . . . no H09UB2 C09UB1 H09UB3 109.7(9) . . . no C09UA C09UB2 H09UB5 109.9(8) . . . no C09UA C09UB2 H09UB4 109.3(7) . . . no H09UB5 C09UB2 H09UB6 109.6(8) . . . no H09UB4 C09UB2 H09UB5 109.8(7) . . . no H09UB4 C09UB2 H09UB6 109.6(9) . . . no C09UA C09UB2 H09UB6 108.7(6) . . . no C10UA C10UB1 H10UB1 109.6(7) . . . no H10UB2 C10UB1 H10UB3 109.1(8) . . . no C10UA C10UB1 H10UB2 109.5(7) . . . no C10UA C10UB1 H10UB3 110.0(6) . . . no H10UB1 C10UB1 H10UB3 109.3(8) . . . no H10UB1 C10UB1 H10UB2 109.3(7) . . . no H10UB5 C10UB2 H10UB6 109.3(8) . . . no C10UA C10UB2 H10UB5 109.7(7) . . . no C10UA C10UB2 H10UB4 109.3(7) . . . no H10UB4 C10UB2 H10UB6 109.5(8) . . . no C10UA C10UB2 H10UB6 109.1(6) . . . no H10UB4 C10UB2 H10UB5 109.8(8) . . . no C11A' C11UA H11AA 107.9(6) . . . no N11A' C11UA H11AA 107.9(6) . . . no C11AB C11UA H11AA 107.9(7) . . . no C11UA C11AB H11AB1 109.3(7) . . . no H11AB1 C11AB H11AB3 109.6(7) . . . no H11AB2 C11AB H11AB3 109.6(8) . . . no C11UA C11AB H11AB3 109.6(7) . . . no C11UA C11AB H11AB2 109.2(6) . . . no H11AB1 C11AB H11AB2 109.5(8) . . . no N12A' C12UA H12AA 107.9(7) . . . no C12AB C12UA H12AA 107.6(7) . . . no C12A' C12UA H12AA 107.8(6) . . . no C12UA C12AB H12AB2 109.6(6) . . . no H12AB2 C12AB H12AB3 109.4(9) . . . no C12UA C12AB H12AB3 109.1(7) . . . no H12AB1 C12AB H12AB3 109.3(8) . . . no C12UA C12AB H12AB1 109.6(7) . . . no H12AB1 C12AB H12AB2 109.8(9) . . . no C13UA C13UB1 H13UB1 109.7(8) . . . no H13UB2 C13UB1 H13UB3 109.4(9) . . . no H13UB1 C13UB1 H13UB3 109.6(8) . . . no H13UB1 C13UB1 H13UB2 109.1(8) . . . no C13UA C13UB1 H13UB2 109.5(7) . . . no C13UA C13UB1 H13UB3 109.5(7) . . . no H13UB4 C13UB2 H13UB5 109.7(8) . . . no C13UA C13UB2 H13UB6 109.2(7) . . . no C13UA C13UB2 H13UB5 109.5(7) . . . no H13UB5 C13UB2 H13UB6 109.3(8) . . . no C13UA C13UB2 H13UB4 109.6(7) . . . no H13UB4 C13UB2 H13UB6 109.6(8) . . . no C14P' C14UA H14PA 108.9(6) . . . no C14PB C14UA H14PA 108.8(7) . . . no N14P' C14UA H14PA 108.8(6) . . . no C14UA C14PB H14PB2 111.3(7) . . . no C14PC C14PB H14PB1 110.6(7) . . . no C14PC C14PB H14PB2 111.2(7) . . . no H14PB1 C14PB H14PB2 109.4(8) . . . no C14UA C14PB H14PB1 110.6(7) . . . no C14PB C14PC H14PC2 111.8(7) . . . no C14PB C14PC H14PC1 111.4(7) . . . no H14PC1 C14PC H14PC2 108.9(8) . . . no C14PD C14PC H14PC1 111.5(7) . . . no C14PD C14PC H14PC2 111.3(7) . . . no N14P' C14PD H14PD2 111.5(7) . . . no N14P' C14PD H14PD1 111.1(6) . . . no H14PD1 C14PD H14PD2 109.1(7) . . . no C14PC C14PD H14PD1 111.3(7) . . . no C14PC C14PD H14PD2 111.2(7) . . . no C15L' C15UA H15LA 108.2(6) . . . no C15LB C15UA H15LA 108.3(7) . . . no N15L' C15UA H15LA 108.1(6) . . . no C15UA C15LB H15LB2 108.5(7) . . . no C15UA C15LB H15LB1 109.0(7) . . . no C15LC C15LB H15LB2 109.0(7) . . . no C15LC C15LB H15LB1 108.9(6) . . . no H15LB1 C15LB H15LB2 107.6(7) . . . no C15LD2 C15LC H15LC 108.4(7) . . . no C15LB C15LC H15LC 108.2(6) . . . no C15LD1 C15LC H15LC 108.4(6) . . . no C15LC C15LD1 H15LD3 109.1(7) . . . no H15LD1 C15LD1 H15LD2 109.8(8) . . . no H15LD1 C15LD1 H15LD3 109.6(8) . . . no H15LD2 C15LD1 H15LD3 109.5(8) . . . no C15LC C15LD1 H15LD1 109.5(6) . . . no C15LC C15LD1 H15LD2 109.3(6) . . . no C15LC C15LD2 H15LD6 109.4(7) . . . no H15LD4 C15LD2 H15LD5 109.4(8) . . . no C15LC C15LD2 H15LD4 109.3(7) . . . no H15LD5 C15LD2 H15LD6 109.5(8) . . . no H15LD4 C15LD2 H15LD6 109.7(8) . . . no C15LC C15LD2 H15LD5 109.6(7) . . . no C16UA C16UB1 H16UB2 110.1(6) . . . no C16UA C16UB1 H16UB1 109.7(6) . . . no H16UB2 C16UB1 H16UB3 109.4(8) . . . no H16UB1 C16UB1 H16UB3 109.0(7) . . . no H16UB1 C16UB1 H16UB2 109.3(7) . . . no C16UA C16UB1 H16UB3 109.4(6) . . . no C16UA C16UB2 H16UB4 109.4(6) . . . no H16UB4 C16UB2 H16UB5 109.4(8) . . . no C16UA C16UB2 H16UB6 109.5(7) . . . no H16UB5 C16UB2 H16UB6 109.8(8) . . . no C16UA C16UB2 H16UB5 109.2(7) . . . no H16UB4 C16UB2 H16UB6 109.5(8) . . . no C17UA C17UB1 H17UB1 109.3(7) . . . no H17UB1 C17UB1 H17UB3 109.4(7) . . . no H17UB2 C17UB1 H17UB3 109.1(7) . . . no H17UB1 C17UB1 H17UB2 109.5(7) . . . no C17UA C17UB1 H17UB2 109.6(6) . . . no C17UA C17UB1 H17UB3 109.9(6) . . . no H17UB5 C17UB2 H17UB6 109.2(7) . . . no C17UA C17UB2 H17UB4 109.3(7) . . . no H17UB4 C17UB2 H17UB6 109.5(7) . . . no H17UB4 C17UB2 H17UB5 109.5(7) . . . no C17UA C17UB2 H17UB5 109.8(6) . . . no C17UA C17UB2 H17UB6 109.5(6) . . . no N18Q' C18UA H18QA 106.8(6) . . . no C18QB C18UA H18QA 106.8(6) . . . no C18Q' C18UA H18QA 106.7(6) . . . no C18UA C18QB H18QB2 109.0(6) . . . no C18QC C18QB H18QB1 109.1(6) . . . no H18QB1 C18QB H18QB2 108.2(7) . . . no C18QC C18QB H18QB2 109.3(6) . . . no C18UA C18QB H18QB1 109.3(6) . . . no H18QC1 C18QC H18QC2 107.7(7) . . . no C18QD C18QC H18QC2 109.3(7) . . . no C18QB C18QC H18QC1 109.9(6) . . . no C18QB C18QC H18QC2 109.7(6) . . . no C18QD C18QC H18QC1 109.7(7) . . . no C19Z2 C19UA H19VA 107.1(7) . . . no N19V' C19UA H19VA 107.7(8) . . . no C19VB C19UA H19VA 108.2(8) . . . no C19VC1 C19VB H19VB 107.6(12) . . . no C19UA C19VB H19VB 108.1(14) . . . no C19VC2 C19VB H19VB 108.1(7) . . . no C19VB C19VC1 H19VC2 110.5(15) . . . no H19VC2 C19VC1 H19VC3 110.5(15) . . . no H19VC1 C19VC1 H19VC3 109.8(18) . . . no C19VB C19VC1 H19VC1 107.3(13) . . . no H19VC1 C19VC1 H19VC2 109.9(16) . . . no C19VB C19VC1 H19VC3 108.9(14) . . . no C19VB C19VC2 H19VC5 108.4(14) . . . no C19VB C19VC2 H19VC6 111.2(7) . . . no H19VC4 C19VC2 H19VC5 107.9(9) . . . no C19VB C19VC2 H19VC4 108.1(10) . . . no H19VC5 C19VC2 H19VC6 110.7(12) . . . no H19VC4 C19VC2 H19VC6 110.4(17) . . . no C19UA C19Z2 H19Z2 109.2(7) . . . no C19UA C19Z2 H19Z1 110.4(13) . . . no O19Z C19Z2 H19Z1 109.8(8) . . . no O19Z C19Z2 H19Z2 107.7(14) . . . no H19Z1 C19Z2 H19Z2 107.7(12) . . . no O20Z' C20Z' N21U' 124.7(8) . . . yes O20Z' C20Z' C20ZB 117.9(9) . . . yes N21U' C20Z' C20ZB 117.4(4) . . . yes N21U' C21UA C21U' 108.0(9) . . . yes N21U' C21UA C21UB1 108.8(7) . . . yes N21U' C21UA C21UB2 112.6(12) . . . yes C21UB1 C21UA C21UB2 108.0(10) . . . no C21U' C21UA C21UB2 112.1(5) . . . no C21U' C21UA C21UB1 107.2(10) . . . no N22G' C21U' C21UA 116.8(7) . . . yes O21U' C21U' N22G' 122.2(7) . . . yes O21U' C21U' C21UA 120.9(8) . . . yes N22G' C22GA C22G' 113.0(6) . . . yes O22G' C22G' N23U' 124.0(7) . . . yes O22G' C22G' C22GA 119.6(7) . . . yes N23U' C22G' C22GA 116.3(6) . . . yes N23U' C23UA C23UB2 111.1(7) . . . yes C23U' C23UA C23UB1 107.0(6) . . . no C23U' C23UA C23UB2 111.6(5) . . . no C23UB1 C23UA C23UB2 110.2(6) . . . no N23U' C23UA C23U' 108.6(6) . . . yes N23U' C23UA C23UB1 108.3(5) . . . yes O23U' C23U' N24L' 122.5(6) . . . yes N24L' C23U' C23UA 116.6(6) . . . yes O23U' C23U' C23UA 120.9(6) . . . yes C24L' C24LA C24LB 110.4(6) . . . no N24L' C24LA C24LB 111.1(5) . . . yes N24L' C24LA C24L' 111.1(6) . . . yes O24L' C24L' N25U' 124.0(7) . . . yes O24L' C24L' C24LA 118.5(6) . . . yes N25U' C24L' C24LA 117.5(6) . . . yes C24LA C24LB C24LG 112.8(6) . . . no C24LB C24LG C24LD2 112.9(6) . . . no C24LB C24LG C24LD1 109.3(7) . . . no C24LD1 C24LG C24LD2 107.4(9) . . . no C25U' C25UA C25UB2 111.5(5) . . . no N25U' C25UA C25U' 107.2(6) . . . yes N25U' C25UA C25UB1 107.5(5) . . . yes N25U' C25UA C25UB2 111.5(7) . . . yes C25UB1 C25UA C25UB2 110.5(7) . . . no C25U' C25UA C25UB1 108.4(6) . . . no O25U' C25U' C25UA 120.4(7) . . . yes N26Q' C25U' C25UA 116.1(6) . . . yes O25U' C25U' N26Q' 123.4(6) . . . yes N26Q' C26QA C26QB 110.0(5) . . . yes C26Q' C26QA C26QB 113.3(6) . . . no N26Q' C26QA C26Q' 112.8(6) . . . yes O26' C26Q' N27U' 123.3(6) . . . yes O26' C26Q' C26QA 120.5(6) . . . yes N27U' C26Q' C26QA 116.3(6) . . . yes C26QA C26QB C26QC 111.6(5) . . . no C26QB C26QC C26D 113.7(4) . . . no O26QE C26D N26QE 122.3(8) . . . yes O26QE C26D C26QC 120.3(7) . . . yes N26QE C26D C26QC 117.2(6) . . . yes N27U' C27UA C27UB1 108.0(5) . . . yes N27U' C27UA C27UB2 111.1(6) . . . yes C27U' C27UA C27UB1 109.1(6) . . . no C27U' C27UA C27UB2 110.2(5) . . . no C27UB1 C27UA C27UB2 110.6(6) . . . no N27U' C27UA C27U' 107.8(5) . . . yes O27U' C27U' N28U' 124.1(7) . . . yes O27U' C27U' C27UA 121.1(7) . . . yes N28U' C27U' C27UA 114.8(6) . . . yes C28UB1 C28UA C28UB2 110.5(6) . . . no N28U' C28UA C28U' 109.1(6) . . . yes N28U' C28UA C28UB1 107.6(5) . . . yes N28U' C28UA C28UB2 109.9(6) . . . yes C28U' C28UA C28UB1 108.1(6) . . . no C28U' C28UA C28UB2 111.6(5) . . . no O28U' C28U' C28UA 120.2(7) . . . yes O28U' C28U' N29U' 122.4(7) . . . yes N29U' C28U' C28UA 117.4(6) . . . yes N29U' C29UA C29UB2 112.1(6) . . . yes C29U' C29UA C29UB1 107.2(5) . . . no C29UB1 C29UA C29UB2 109.9(6) . . . no N29U' C29UA C29U' 107.8(5) . . . yes C29U' C29UA C29UB2 110.7(5) . . . no N29U' C29UA C29UB1 109.0(5) . . . yes O29U' C29U' N30A' 122.7(6) . . . yes N30A' C29U' C29UA 116.9(6) . . . yes O29U' C29U' C29UA 120.3(6) . . . yes N30A' C30AA C30AB 109.7(5) . . . yes N30A' C30AA C30A' 113.1(5) . . . yes C30A' C30AA C30AB 109.5(5) . . . no O30A' C30A' C30AA 118.8(6) . . . yes O30A' C30A' N31A' 124.2(6) . . . yes N31A' C30A' C30AA 117.0(6) . . . yes C31A' C31AA C31AB 107.5(6) . . . no N31A' C31AA C31AB 109.0(5) . . . yes N31A' C31AA C31A' 114.2(5) . . . yes O31A' C31A' N32U' 123.7(6) . . . yes O31A' C31A' C31AA 119.5(6) . . . yes N32U' C31A' C31AA 116.8(6) . . . yes N32U' C32UA C32U' 110.8(5) . . . yes N32U' C32UA C32UB1 109.1(5) . . . yes N32U' C32UA C32UB2 109.7(5) . . . yes C32U' C32UA C32UB1 107.3(5) . . . no C32U' C32UA C32UB2 109.8(5) . . . no C32UB1 C32UA C32UB2 110.0(6) . . . no O32U' C32U' N33P' 120.7(6) . . . yes O32U' C32U' C32UA 118.4(6) . . . yes N33P' C32U' C32UA 120.8(6) . . . yes C33P' C33PA C33PB 111.0(5) . . . no N33P' C33PA C33P' 113.6(5) . . . yes N33P' C33PA C33PB 104.0(5) . . . yes O33P' C33P' C33PA 118.7(6) . . . yes O33P' C33P' N34L' 121.8(6) . . . yes N34L' C33P' C33PA 119.5(6) . . . yes C33PA C33PB C33PC 103.0(5) . . . no C33PB C33PC C33PD 102.3(5) . . . no N33P' C33PD C33PC 102.7(5) . . . yes N34L' C34LA C34LB 110.0(5) . . . yes C34L' C34LA C34LB 111.3(5) . . . no N34L' C34LA C34L' 110.8(5) . . . yes O34L' C34L' C34LA 121.9(6) . . . yes N35U' C34L' C34LA 114.8(5) . . . yes O34L' C34L' N35U' 123.3(6) . . . yes C34LA C34LB C34JC 115.8(5) . . . no C34LD1 C34JC C34LD2 111.2(6) . . . no C34LB C34JC C34LD2 108.6(6) . . . no C34LB C34JC C34LD1 112.6(6) . . . no N35U' C35UA C35U' 109.4(5) . . . yes C35U' C35UA C35UB1 107.0(5) . . . no N35U' C35UA C35UB1 107.6(5) . . . yes N35U' C35UA C35UB2 112.1(6) . . . yes C35U' C35UA C35UB2 110.1(5) . . . no C35UB1 C35UA C35UB2 110.5(6) . . . no O35U' C35U' N36U' 123.0(6) . . . yes O35U' C35U' C35UA 122.4(6) . . . yes N36U' C35U' C35UA 114.5(6) . . . yes N36U' C36UA C36U' 109.6(5) . . . yes N36U' C36UA C36UB1 107.7(5) . . . yes C36UB1 C36UA C36UB2 109.7(6) . . . no C36U' C36UA C36UB2 111.5(5) . . . no C36U' C36UA C36UB1 107.7(5) . . . no N36U' C36UA C36UB2 110.6(5) . . . yes N37Q' C36U' C36UA 116.8(6) . . . yes O36U' C36U' C36UA 120.3(6) . . . yes O36U' C36U' N37Q' 122.7(6) . . . yes N37Q' C37QA C37Q' 112.9(5) . . . yes N37Q' C37QA C37QB 110.8(5) . . . yes C37Q' C37QA C37QB 107.9(6) . . . no N38V' C37Q' C37QA 117.1(6) . . . yes O37Q' C37Q' N38V' 124.5(7) . . . yes O37Q' C37Q' C37QA 118.1(6) . . . yes C37QA C37QB C37QC 113.8(6) . . . no C37QB C37QC C37QD 108.56 . . . no O37QE C37QD C37QC 122.73 . . . yes O37QE C37QD N37QE 121.97 . . . yes N37QE C37QD C37QC 115.24 . . . yes C38VB C38VA C38T 117.05 . . . no N38V' C38VA C38T 111.99 . . . yes N38V' C38VA C38VB 109.36 . . . yes C38VA C38VB C38VC1 112.59 . . . no C38VA C38VB C38VC2 122.63 . . . no C38VC1 C38VB C38VC2 111.00 . . . no O38Z C38T C38VA 120.43 . . . yes C20Z' C20ZB H20ZB1 109.5(10) . . . no C20Z' C20ZB H20ZB2 108.6(8) . . . no C20Z' C20ZB H20ZB3 109.2(12) . . . no H20ZB1 C20ZB H20ZB2 110.4(15) . . . no H20ZB1 C20ZB H20ZB3 110.1(10) . . . no H20ZB2 C20ZB H20ZB3 109.0(13) . . . no C21UA C21UB1 H21UB1 109.8(16) . . . no C21UA C21UB1 H21UB2 109.8(16) . . . no C21UA C21UB1 H21UB3 109.8(7) . . . no H21UB1 C21UB1 H21UB2 110.6(9) . . . no H21UB1 C21UB1 H21UB3 107.7(19) . . . no H21UB2 C21UB1 H21UB3 109(2) . . . no C21UA C21UB2 H21UB4 110.2(9) . . . no C21UA C21UB2 H21UB5 109.4(12) . . . no C21UA C21UB2 H21UB6 110.0(15) . . . no H21UB4 C21UB2 H21UB5 108.6(16) . . . no H21UB4 C21UB2 H21UB6 110.6(12) . . . no H21UB5 C21UB2 H21UB6 108.0(8) . . . no N22G' C22GA H22GA1 108.9(6) . . . no N22G' C22GA H22GA2 109.1(8) . . . no C22G' C22GA H22GA1 109.1(8) . . . no C22G' C22GA H22GA2 108.8(6) . . . no H22GA1 C22GA H22GA2 107.8(9) . . . no C23UA C23UB1 H23UB1 109.5(8) . . . no C23UA C23UB1 H23UB2 109.4(8) . . . no C23UA C23UB1 H23UB3 109.6(6) . . . no H23UB1 C23UB1 H23UB2 109.8(7) . . . no H23UB1 C23UB1 H23UB3 109.1(9) . . . no H23UB2 C23UB1 H23UB3 109.4(9) . . . no C23UA C23UB2 H23UB4 109.2(8) . . . no C23UA C23UB2 H23UB5 109.4(8) . . . no C23UA C23UB2 H23UB6 109.6(7) . . . no H23UB4 C23UB2 H23UB5 109.5(8) . . . no H23UB4 C23UB2 H23UB6 109.6(9) . . . no H23UB5 C23UB2 H23UB6 109.7(10) . . . no N24L' C24LA H24LA 108.3(7) . . . no C24L' C24LA H24LA 108.0(6) . . . no C24LB C24LA H24LA 107.9(7) . . . no C24LA C24LB H24LB1 109.1(7) . . . no C24LA C24LB H24LB2 108.9(6) . . . no C24LG C24LB H24LB1 109.0(6) . . . no C24LG C24LB H24LB2 109.2(7) . . . no H24LB1 C24LB H24LB2 107.7(8) . . . no C24LB C24LG H24LG 109.3(8) . . . no C24LD1 C24LG H24LG 109.4(7) . . . no C24LD2 C24LG H24LG 108.5(8) . . . no C24LG C24LD1 H24D1 109.3(14) . . . no C24LG C24LD1 H24D2 108.0(9) . . . no C24LG C24LD1 H24D3 109.3(5) . . . no H24D1 C24LD1 H24D2 110.4(6) . . . no H24D1 C24LD1 H24D3 110.2(12) . . . no H24D2 C24LD1 H24D3 109.6(18) . . . no C24LG C24LD2 H24D4 110.0(5) . . . no C24LG C24LD2 H24D5 109.9(15) . . . no C24LG C24LD2 H24D6 108.9(9) . . . no H24D4 C24LD2 H24D5 109.4(12) . . . no H24D4 C24LD2 H24D6 109.1(18) . . . no H24D5 C24LD2 H24D6 109.5(6) . . . no C25UA C25UB1 H25UB1 109.3(8) . . . no C25UA C25UB1 H25UB2 109.4(9) . . . no C25UA C25UB1 H25UB3 108.9(7) . . . no H25UB1 C25UB1 H25UB2 110.0(8) . . . no H25UB1 C25UB1 H25UB3 109.8(11) . . . no H25UB2 C25UB1 H25UB3 109.5(10) . . . no C25UA C25UB2 H25UB4 109.4(9) . . . no C25UA C25UB2 H25UB5 109.8(9) . . . no C25UA C25UB2 H25UB6 109.6(7) . . . no H25UB4 C25UB2 H25UB5 109.3(8) . . . no H25UB4 C25UB2 H25UB6 109.4(10) . . . no H25UB5 C25UB2 H25UB6 109.4(10) . . . no N26Q' C26QA H26QA 106.9(7) . . . no C26Q' C26QA H26QA 106.6(6) . . . no C26QB C26QA H26QA 106.7(7) . . . no C26QA C26QB H26QB1 108.9(7) . . . no C26QA C26QB H26QB2 109.2(7) . . . no C26QC C26QB H26QB1 109.4(6) . . . no C26QC C26QB H26QB2 109.8(7) . . . no H26QB1 C26QB H26QB2 107.9(7) . . . no C26QB C26QC H26QC1 108.1(3) . . . no C26QB C26QC H26QC2 109.6(8) . . . no C26D C26QC H26QC1 108.3(8) . . . no C26D C26QC H26QC2 108.7(4) . . . no H26QC1 C26QC H26QC2 108.3(4) . . . no C27UA C27UB1 H27UB1 109.5(7) . . . no C27UA C27UB1 H27UB2 109.2(8) . . . no C27UA C27UB1 H27UB3 109.5(6) . . . no H27UB1 C27UB1 H27UB2 109.5(7) . . . no H27UB1 C27UB1 H27UB3 109.5(9) . . . no H27UB2 C27UB1 H27UB3 109.6(9) . . . no C27UA C27UB2 H27UB4 109.8(8) . . . no C27UA C27UB2 H27UB5 109.7(8) . . . no C27UA C27UB2 H27UB6 109.2(6) . . . no H27UB4 C27UB2 H27UB5 109.1(7) . . . no H27UB4 C27UB2 H27UB6 109.5(9) . . . no H27UB5 C27UB2 H27UB6 109.6(9) . . . no C28UA C28UB1 H28UB1 109.4(8) . . . no C28UA C28UB1 H28UB2 109.8(7) . . . no C28UA C28UB1 H28UB3 109.5(8) . . . no H28UB1 C28UB1 H28UB2 109.5(9) . . . no H28UB1 C28UB1 H28UB3 109.2(7) . . . no H28UB2 C28UB1 H28UB3 109.2(10) . . . no C28UA C28UB2 H28UB4 109.9(4) . . . no C28UA C28UB2 H28UB5 110.6(8) . . . no C28UA C28UB2 H28UB6 110.5(3) . . . no H28UB4 C28UB2 H28UB5 108.6(4) . . . no H28UB4 C28UB2 H28UB6 107.9(9) . . . no H28UB5 C28UB2 H28UB6 109.4(4) . . . no C29UA C29UB1 H29UB1 109.5(7) . . . no C29UA C29UB1 H29UB2 109.3(7) . . . no C29UA C29UB1 H29UB3 109.6(6) . . . no H29UB1 C29UB1 H29UB2 109.5(7) . . . no H29UB1 C29UB1 H29UB3 109.5(8) . . . no H29UB2 C29UB1 H29UB3 109.5(8) . . . no C29UA C29UB2 H29UB4 109.3(8) . . . no C29UA C29UB2 H29UB5 109.8(8) . . . no C29UA C29UB2 H29UB6 109.7(7) . . . no H29UB4 C29UB2 H29UB5 109.3(8) . . . no H29UB4 C29UB2 H29UB6 109.3(9) . . . no H29UB5 C29UB2 H29UB6 109.5(9) . . . no N30A' C30AA H30AA 108.3(6) . . . no C30A' C30AA H30AA 108.0(6) . . . no C30AB C30AA H30AA 108.1(7) . . . no C30AA C30AB H30AB1 109.2(7) . . . no C30AA C30AB H30AB2 109.4(6) . . . no C30AA C30AB H30AB3 109.5(7) . . . no H30AB1 C30AB H30AB2 109.7(8) . . . no H30AB1 C30AB H30AB3 109.6(7) . . . no H30AB2 C30AB H30AB3 109.5(8) . . . no N31A' C31AA H31AA 108.9(7) . . . no C31A' C31AA H31AA 108.6(6) . . . no C31AB C31AA H31AA 108.5(7) . . . no C31AA C31AB H31AB1 109.1(7) . . . no C31AA C31AB H31AB2 109.5(6) . . . no C31AA C31AB H31AB3 109.8(7) . . . no H31AB1 C31AB H31AB2 109.4(8) . . . no H31AB1 C31AB H31AB3 109.8(8) . . . no H31AB2 C31AB H31AB3 109.3(9) . . . no C32UA C32UB1 H32UB1 109.1(7) . . . no C32UA C32UB1 H32UB2 109.3(8) . . . no C32UA C32UB1 H32UB3 109.5(7) . . . no H32UB1 C32UB1 H32UB2 109.8(8) . . . no H32UB1 C32UB1 H32UB3 109.6(9) . . . no H32UB2 C32UB1 H32UB3 109.5(8) . . . no C32UA C32UB2 H32UB4 109.7(7) . . . no C32UA C32UB2 H32UB5 109.5(8) . . . no C32UA C32UB2 H32UB6 109.5(7) . . . no H32UB4 C32UB2 H32UB5 109.3(8) . . . no H32UB4 C32UB2 H32UB6 109.4(9) . . . no H32UB5 C32UB2 H32UB6 109.5(8) . . . no N33P' C33PA H33PA 109.4(6) . . . no C33P' C33PA H33PA 109.4(6) . . . no C33PB C33PA H33PA 109.4(7) . . . no C33PA C33PB H33PB1 111.2(7) . . . no C33PA C33PB H33PB2 111.0(7) . . . no C33PC C33PB H33PB1 111.3(7) . . . no C33PC C33PB H33PB2 111.2(7) . . . no H33PB1 C33PB H33PB2 109.1(8) . . . no C33PB C33PC H33PC1 111.2(7) . . . no C33PB C33PC H33PC2 111.2(7) . . . no C33PD C33PC H33PC1 111.6(7) . . . no C33PD C33PC H33PC2 111.3(7) . . . no H33PC1 C33PC H33PC2 109.2(8) . . . no N33P' C33PD H33PD1 111.0(6) . . . no N33P' C33PD H33PD2 111.2(7) . . . no C33PC C33PD H33PD1 111.1(7) . . . no C33PC C33PD H33PD2 111.2(7) . . . no H33PD1 C33PD H33PD2 109.6(7) . . . no N34L' C34LA H34LA 108.3(6) . . . no C34L' C34LA H34LA 107.9(6) . . . no C34LB C34LA H34LA 108.3(7) . . . no C34LA C34LB H34LB1 108.2(6) . . . no C34LA C34LB H34LB2 108.3(6) . . . no C34JC C34LB H34LB1 108.5(7) . . . no C34JC C34LB H34LB2 108.3(7) . . . no H34LB1 C34LB H34LB2 107.5(7) . . . no C34LB C34JC H34LC 108.3(7) . . . no C34LD1 C34JC H34LC 108.0(7) . . . no C34LD2 C34JC H34LC 108.0(7) . . . no C34JC C34LD1 H34LD1 109.7(7) . . . no C34JC C34LD1 H34LD2 109.7(7) . . . no C34JC C34LD1 H34LD3 109.6(8) . . . no H34LD1 C34LD1 H34LD2 109.4(10) . . . no H34LD1 C34LD1 H34LD3 109.0(8) . . . no H34LD2 C34LD1 H34LD3 109.5(9) . . . no C34JC C34LD2 H34LD4 109.8(8) . . . no C34JC C34LD2 H34LD5 109.3(7) . . . no C34JC C34LD2 H34LD6 109.4(8) . . . no H34LD4 C34LD2 H34LD5 109.3(9) . . . no H34LD4 C34LD2 H34LD6 109.4(9) . . . no H34LD5 C34LD2 H34LD6 109.6(10) . . . no C35UA C35UB1 H35UB1 109.3(7) . . . no C35UA C35UB1 H35UB2 109.3(7) . . . no C35UA C35UB1 H35UB3 109.6(6) . . . no H35UB1 C35UB1 H35UB2 109.6(8) . . . no H35UB1 C35UB1 H35UB3 109.5(9) . . . no H35UB2 C35UB1 H35UB3 109.6(9) . . . no C35UA C35UB2 H35UB4 109.3(7) . . . no C35UA C35UB2 H35UB5 109.8(7) . . . no C35UA C35UB2 H35UB6 109.5(7) . . . no H35UB4 C35UB2 H35UB5 109.4(8) . . . no H35UB4 C35UB2 H35UB6 109.3(9) . . . no H35UB5 C35UB2 H35UB6 109.5(8) . . . no C36UA C36UB1 H36UB1 109.7(7) . . . no C36UA C36UB1 H36UB2 109.3(7) . . . no C36UA C36UB1 H36UB3 109.3(7) . . . no H36UB1 C36UB1 H36UB2 109.5(8) . . . no H36UB1 C36UB1 H36UB3 109.6(8) . . . no H36UB2 C36UB1 H36UB3 109.5(8) . . . no C36UA C36UB2 H36UB4 109.3(6) . . . no C36UA C36UB2 H36UB5 109.5(7) . . . no C36UA C36UB2 H36UB6 109.7(7) . . . no H36UB4 C36UB2 H36UB5 109.3(7) . . . no H36UB4 C36UB2 H36UB6 109.4(7) . . . no H36UB5 C36UB2 H36UB6 109.7(7) . . . no N37Q' C37QA H37QA 108.6(6) . . . no C37Q' C37QA H37QA 108.0(6) . . . no C37QB C37QA H37QA 108.4(6) . . . no C37QA C37QB H37QB1 108.7(6) . . . no C37QA C37QB H37QB2 108.8(6) . . . no C37QC C37QB H37QB1 108.9(6) . . . no C37QC C37QB H37QB2 109.1(6) . . . no H37QB1 C37QB H37QB2 107.4(7) . . . no C37QB C37QC H37QC1 109.8(6) . . . no C37QB C37QC H37QC2 110.1(7) . . . no C37QD C37QC H37QC1 110.00 . . . no C37QD C37QC H37QC2 110.00 . . . no H37QC1 C37QC H37QC2 108.3(7) . . . no N38V' C38VA H38VA 106.00 . . . no C38VB C38VA H38VA 106.00 . . . no C38T C38VA H38VA 106.00 . . . no C38VA C38VB H38VB 103.00 . . . no C38VC1 C38VB H38VB 103.00 . . . no C38VC2 C38VB H38VB 102.00 . . . no C38VB C38VC1 H38VC1 109.00 . . . no C38VB C38VC1 H38VC2 109.00 . . . no C38VB C38VC1 H38VC3 109.00 . . . no H38VC1 C38VC1 H38VC2 109.00 . . . no H38VC1 C38VC1 H38VC3 109.00 . . . no H38VC2 C38VC1 H38VC3 109.00 . . . no C38VB C38VC2 H38VC4 109.00 . . . no C38VB C38VC2 H38VC5 109.00 . . . no C38VB C38VC2 H38VC6 109.00 . . . no H38VC4 C38VC2 H38VC5 109.00 . . . no H38VC4 C38VC2 H38VC6 109.00 . . . no H38VC5 C38VC2 H38VC6 109.00 . . . no O38Z C38T H38Z1 107.00 . . . no O38Z C38T H38Z2 108.00 . . . no C38VA C38T H38Z1 107.00 . . . no C38VA C38T H38Z2 107.00 . . . no H38Z1 C38T H38Z2 107.00 . . . no N391 C392 C393 174.98 . . . yes C392 C393 H39A 109.00 . . . no C392 C393 H39B 109.00 . . . no C392 C393 H39C 109.00 . . . no H39A C393 H39B 109.00 . . . no H39A C393 H39C 109.00 . . . no H39B C393 H39C 109.00 . . . no N401 C402 C403 162.16 . . . yes C402 C403 H40A 109.00 . . . no C402 C403 H40B 109.00 . . . no C402 C403 H40C 109.00 . . . no H40A C403 H40B 109.00 . . . no H40A C403 H40C 109.00 . . . no H40B C403 H40C 109.00 . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C02UA N02U' C01Z' O01Z' 4.7(8) . . . . no C02UA N02U' C01Z' C01ZB -174.6(9) . . . . no C01Z' N02U' C02UA C02U' -57.8(9) . . . . no C01Z' N02U' C02UA C02UB1 -173.3(6) . . . . no C01Z' N02U' C02UA C02UB2 66.4(8) . . . . no C03GA N03G' C02U' O02U' 0.0(11) . . . . no C03GA N03G' C02U' C02UA -175.8(7) . . . . no C02U' N03G' C03GA C03G' -69.5(9) . . . . no C04UA N04U' C03G' O03G' -2.7(11) . . . . no C04UA N04U' C03G' C03GA 175.9(6) . . . . no C03G' N04U' C04UA C04U' -55.2(8) . . . . no C03G' N04U' C04UA C04UB1 -172.1(7) . . . . no C03G' N04U' C04UA C04UB2 67.2(8) . . . . no C05UA N05L' C04U' O04U' 0.4(11) . . . . no C05UA N05L' C04U' C04UA -177.7(6) . . . . no C04U' N05L' C05UA C05L' -66.6(8) . . . . no C04U' N05L' C05UA C05LB 168.4(6) . . . . no C06UA N06U' C05L' O05L' -2.3(11) . . . . no C06UA N06U' C05L' C05UA 177.4(6) . . . . no C05L' N06U' C06UA C06U' -48.7(9) . . . . no C05L' N06U' C06UA C06UB1 -166.0(6) . . . . no C05L' N06U' C06UA C06UB2 72.8(8) . . . . no C07QA N07Q' C06U' O06U' 2.9(10) . . . . no C07QA N07Q' C06U' C06UA -172.7(6) . . . . no C06U' N07Q' C07QA C07Q' -72.2(8) . . . . no C06U' N07Q' C07QA C07QB 161.4(6) . . . . no C08UA N08U' C07Q' O07Q' -5.1(10) . . . . no C08UA N08U' C07Q' C07QA 176.7(6) . . . . no C07Q' N08U' C08UA C08U' -54.3(8) . . . . no C07Q' N08U' C08UA C08UB1 -172.0(6) . . . . no C07Q' N08U' C08UA C08UB2 67.7(8) . . . . no C09UA N09U' C08U' O08U' -1.5(10) . . . . no C09UA N09U' C08U' C08UA -179.3(6) . . . . no C08U' N09U' C09UA C09U' -57.4(8) . . . . no C08U' N09U' C09UA C09UB1 -173.9(6) . . . . no C08U' N09U' C09UA C09UB2 64.0(8) . . . . no C10UA N10U' C09U' O09U' 1.2(10) . . . . no C10UA N10U' C09U' C09UA -175.2(6) . . . . no C09U' N10U' C10UA C10U' -51.8(8) . . . . no C09U' N10U' C10UA C10UB1 -168.7(6) . . . . no C09U' N10U' C10UA C10UB2 70.7(8) . . . . no C11UA N11A' C10U' O10U' 4.1(10) . . . . no C11UA N11A' C10U' C10UA -172.8(5) . . . . no C10U' N11A' C11UA C11A' -58.6(8) . . . . no C10U' N11A' C11UA C11AB 178.0(6) . . . . no C12UA N12A' C11A' O11A' -3.8(11) . . . . no C12UA N12A' C11A' C11UA -179.1(6) . . . . no C11A' N12A' C12UA C12A' -86.0(8) . . . . no C11A' N12A' C12UA C12AB 150.6(7) . . . . no C13UA N13U' C12A' O12A' 3.9(10) . . . . no C13UA N13U' C12A' C12UA -173.3(6) . . . . no C12A' N13U' C13UA C13U' -51.2(8) . . . . no C12A' N13U' C13UA C13UB1 -169.9(6) . . . . no C12A' N13U' C13UA C13UB2 71.6(8) . . . . no C14UA N14P' C13U' O13U' -0.8(9) . . . . no C14UA N14P' C13U' C13UA -179.5(6) . . . . no C14PD N14P' C13U' O13U' 171.7(6) . . . . no C14PD N14P' C13U' C13UA -7.0(10) . . . . no C13U' N14P' C14UA C14P' -59.3(8) . . . . no C13U' N14P' C14UA C14PB 179.0(6) . . . . no C14PD N14P' C14UA C14P' 126.8(6) . . . . no C14PD N14P' C14UA C14PB 5.2(7) . . . . no C13U' N14P' C14PD C14PC -152.7(7) . . . . no C14UA N14P' C14PD C14PC 20.2(7) . . . . no C15UA N15L' C14P' O14P' -6.7(9) . . . . no C15UA N15L' C14P' C14UA 175.4(6) . . . . no C14P' N15L' C15UA C15L' -64.5(7) . . . . no C14P' N15L' C15UA C15LB 171.7(6) . . . . no C16UA N16U' C15L' O15L' -0.7(9) . . . . no C16UA N16U' C15L' C15UA -179.5(5) . . . . no C15L' N16U' C16UA C16U' -55.0(7) . . . . no C15L' N16U' C16UA C16UB1 -171.6(5) . . . . no C15L' N16U' C16UA C16UB2 67.9(7) . . . . no C17UA N17U' C16U' O16U' 4.8(10) . . . . no C17UA N17U' C16U' C16UA -173.7(6) . . . . no C16U' N17U' C17UA C17U' -57.1(8) . . . . no C16U' N17U' C17UA C17UB1 -174.1(6) . . . . no C16U' N17U' C17UA C17UB2 64.9(8) . . . . no C18UA N18Q' C17U' O17U' 1.6(10) . . . . no C18UA N18Q' C17U' C17UA -174.4(6) . . . . no C17U' N18Q' C18UA C18Q' -78.4(8) . . . . no C17U' N18Q' C18UA C18QB 154.5(6) . . . . no C19UA N19V' C18Q' O18Q' -9.2(13) . . . . no C19UA N19V' C18Q' C18UA 169.7(7) . . . . no C18Q' N19V' C19UA C19VB 132.8(8) . . . . no C18Q' N19V' C19UA C19Z2 -101.0(8) . . . . no C20Z' N21U' C21UA C21UB2 69.6(17) . . . . no C21UA N21U' C20Z' C20ZB -175.7(14) . . . . no C20Z' N21U' C21UA C21U' -55(2) . . . . no C21UA N21U' C20Z' O20Z' 2(3) . . . . no C20Z' N21U' C21UA C21UB1 -170.8(16) . . . . no C22GA N22G' C21U' O21U' -0.7(13) . . . . no C22GA N22G' C21U' C21UA -178.1(8) . . . . no C21U' N22G' C22GA C22G' -66.9(9) . . . . no C23UA N23U' C22G' O22G' -1.5(11) . . . . no C23UA N23U' C22G' C22GA 178.4(7) . . . . no C22G' N23U' C23UA C23UB2 67.7(9) . . . . no C22G' N23U' C23UA C23UB1 -171.2(7) . . . . no C22G' N23U' C23UA C23U' -55.3(9) . . . . no C24LA N24L' C23U' C23UA -176.7(6) . . . . no C23U' N24L' C24LA C24LB 164.9(7) . . . . no C23U' N24L' C24LA C24L' -71.8(9) . . . . no C24LA N24L' C23U' O23U' 0.4(11) . . . . no C25UA N25U' C24L' O24L' -3.9(12) . . . . no C25UA N25U' C24L' C24LA 174.9(6) . . . . no C24L' N25U' C25UA C25U' -52.5(9) . . . . no C24L' N25U' C25UA C25UB1 -168.9(7) . . . . no C24L' N25U' C25UA C25UB2 69.9(9) . . . . no C26QA N26Q' C25U' O25U' 1.9(11) . . . . no C26QA N26Q' C25U' C25UA -173.4(6) . . . . no C25U' N26Q' C26QA C26Q' -71.9(8) . . . . no C25U' N26Q' C26QA C26QB 160.5(6) . . . . no C27UA N27U' C26Q' O26' -4.9(10) . . . . no C27UA N27U' C26Q' C26QA 174.6(6) . . . . no C26Q' N27U' C27UA C27U' -52.8(8) . . . . no C26Q' N27U' C27UA C27UB1 -170.5(6) . . . . no C26Q' N27U' C27UA C27UB2 68.1(8) . . . . no C28UA N28U' C27U' O27U' 1.2(11) . . . . no C28UA N28U' C27U' C27UA -177.2(6) . . . . no C27U' N28U' C28UA C28UB2 63.4(8) . . . . no C27U' N28U' C28UA C28U' -59.3(9) . . . . no C27U' N28U' C28UA C28UB1 -176.3(7) . . . . no C28U' N29U' C29UA C29UB1 -170.7(7) . . . . no C29UA N29U' C28U' O28U' 3.5(11) . . . . no C29UA N29U' C28U' C28UA -174.9(6) . . . . no C28U' N29U' C29UA C29U' -54.7(8) . . . . no C28U' N29U' C29UA C29UB2 67.4(8) . . . . no C30AA N30A' C29U' C29UA -175.6(5) . . . . no C30AA N30A' C29U' O29U' 2.0(10) . . . . no C29U' N30A' C30AA C30A' -60.2(8) . . . . no C29U' N30A' C30AA C30AB 177.3(6) . . . . no C30A' N31A' C31AA C31AB 157.7(6) . . . . no C31AA N31A' C30A' O30A' -3.9(11) . . . . no C31AA N31A' C30A' C30AA 177.5(6) . . . . no C30A' N31A' C31AA C31A' -82.0(8) . . . . no C32UA N32U' C31A' O31A' 8.9(10) . . . . no C32UA N32U' C31A' C31AA -168.5(6) . . . . no C31A' N32U' C32UA C32U' -55.0(8) . . . . no C31A' N32U' C32UA C32UB1 -173.0(6) . . . . no C31A' N32U' C32UA C32UB2 66.4(8) . . . . no C33PA N33P' C32U' O32U' -0.3(9) . . . . no C33PA N33P' C32U' C32UA -176.9(6) . . . . no C33PD N33P' C32U' O32U' 171.0(6) . . . . no C33PD N33P' C32U' C32UA -5.6(10) . . . . no C32U' N33P' C33PA C33P' -61.8(8) . . . . no C32U' N33P' C33PA C33PB 177.4(6) . . . . no C33PD N33P' C33PA C33P' 125.2(6) . . . . no C33PD N33P' C33PA C33PB 4.5(7) . . . . no C32U' N33P' C33PD C33PC -150.8(7) . . . . no C33PA N33P' C33PD C33PC 21.1(7) . . . . no C34LA N34L' C33P' C33PA 174.5(6) . . . . no C33P' N34L' C34LA C34L' -61.4(8) . . . . no C34LA N34L' C33P' O33P' -7.8(9) . . . . no C33P' N34L' C34LA C34LB 175.1(6) . . . . no C35UA N35U' C34L' C34LA 179.9(5) . . . . no C34L' N35U' C35UA C35U' -54.9(8) . . . . no C35UA N35U' C34L' O34L' -2.1(10) . . . . no C34L' N35U' C35UA C35UB2 67.5(7) . . . . no C34L' N35U' C35UA C35UB1 -170.9(6) . . . . no C36UA N36U' C35U' O35U' 3.9(10) . . . . no C35U' N36U' C36UA C36UB2 65.8(8) . . . . no C35U' N36U' C36UA C36UB1 -174.5(6) . . . . no C36UA N36U' C35U' C35UA -172.6(6) . . . . no C35U' N36U' C36UA C36U' -57.6(8) . . . . no C36U' N37Q' C37QA C37Q' -81.0(7) . . . . no C37QA N37Q' C36U' C36UA -175.4(6) . . . . no C37QA N37Q' C36U' O36U' 0.2(10) . . . . no C36U' N37Q' C37QA C37QB 157.8(6) . . . . no C38VA N38V' C37Q' O37Q' -1.82 . . . . no C38VA N38V' C37Q' C37QA -174.95 . . . . no C37Q' N38V' C38VA C38VB 131.06 . . . . no C37Q' N38V' C38VA C38T -97.51 . . . . no C02UB2 C02UA C02U' N03G' -170.8(7) . . . . no N02U' C02UA C02U' N03G' -46.9(9) . . . . no C02UB1 C02UA C02U' O02U' -106.6(8) . . . . no N02U' C02UA C02U' O02U' 137.2(7) . . . . no C02UB2 C02UA C02U' O02U' 13.2(11) . . . . no C02UB1 C02UA C02U' N03G' 69.3(9) . . . . no N03G' C03GA C03G' N04U' -39.7(9) . . . . no N03G' C03GA C03G' O03G' 138.9(7) . . . . no N04U' C04UA C04U' N05L' -46.3(8) . . . . no N04U' C04UA C04U' O04U' 135.6(7) . . . . no C04UB1 C04UA C04U' O04U' -107.7(7) . . . . no C04UB1 C04UA C04U' N05L' 70.4(8) . . . . no C04UB2 C04UA C04U' O04U' 13.6(10) . . . . no C04UB2 C04UA C04U' N05L' -168.3(6) . . . . no N05L' C05UA C05L' O05L' 134.1(7) . . . . no N05L' C05UA C05L' N06U' -45.6(8) . . . . no C05LB C05UA C05L' O05L' -103.6(7) . . . . no N05L' C05UA C05LB C05LC -160.1(6) . . . . no C05L' C05UA C05LB C05LC 76.4(8) . . . . no C05LB C05UA C05L' N06U' 76.6(8) . . . . no C05UA C05LB C05LC C05LD2 -74.1(8) . . . . no C05UA C05LB C05LC C05LD1 163.1(7) . . . . no C06UB1 C06UA C06U' O06U' -105.5(7) . . . . no N06U' C06UA C06U' N07Q' -47.4(8) . . . . no N06U' C06UA C06U' O06U' 137.0(7) . . . . no C06UB2 C06UA C06U' N07Q' -168.1(6) . . . . no C06UB1 C06UA C06U' N07Q' 70.1(8) . . . . no C06UB2 C06UA C06U' O06U' 16.4(10) . . . . no C07QB C07QA C07Q' N08U' 80.7(8) . . . . no N07Q' C07QA C07Q' O07Q' 138.5(6) . . . . no N07Q' C07QA C07Q' N08U' -43.1(8) . . . . no C07QB C07QA C07Q' O07Q' -97.6(7) . . . . no C07Q' C07QA C07QB C07QC 62.8(8) . . . . no N07Q' C07QA C07QB C07QC -171.6(6) . . . . no C07QA C07QB C07QC C07QD 163.3(8) . . . . no C07QB C07QC C07QD N07QE 141.47 . . . . no C07QB C07QC C07QD O07QE -47.4(13) . . . . no C08UB1 C08UA C08U' N09U' 64.8(8) . . . . no C08UB1 C08UA C08U' O08U' -113.0(7) . . . . no N08U' C08UA C08U' O08U' 130.5(7) . . . . no N08U' C08UA C08U' N09U' -51.8(7) . . . . no C08UB2 C08UA C08U' O08U' 8.1(9) . . . . no C08UB2 C08UA C08U' N09U' -174.1(6) . . . . no N09U' C09UA C09U' O09U' 134.0(6) . . . . no N09U' C09UA C09U' N10U' -49.5(8) . . . . no C09UB1 C09UA C09U' O09U' -109.5(7) . . . . no C09UB1 C09UA C09U' N10U' 67.0(8) . . . . no C09UB2 C09UA C09U' O09U' 11.0(9) . . . . no C09UB2 C09UA C09U' N10U' -172.5(6) . . . . no C10UB2 C10UA C10U' N11A' -167.8(6) . . . . no N10U' C10UA C10U' N11A' -45.7(7) . . . . no C10UB2 C10UA C10U' O10U' 15.3(9) . . . . no N10U' C10UA C10U' O10U' 137.4(6) . . . . no C10UB1 C10UA C10U' O10U' -104.2(7) . . . . no C10UB1 C10UA C10U' N11A' 72.8(7) . . . . no N11A' C11UA C11A' O11A' 154.6(6) . . . . no C11AB C11UA C11A' O11A' -82.2(7) . . . . no C11AB C11UA C11A' N12A' 93.4(7) . . . . no N11A' C11UA C11A' N12A' -29.7(8) . . . . no C12AB C12UA C12A' O12A' -76.5(7) . . . . no C12AB C12UA C12A' N13U' 100.8(7) . . . . no N12A' C12UA C12A' O12A' 160.1(6) . . . . no N12A' C12UA C12A' N13U' -22.6(8) . . . . no C13UB2 C13UA C13U' N14P' -158.8(6) . . . . no N13U' C13UA C13U' N14P' -35.7(8) . . . . no C13UB1 C13UA C13U' O13U' -94.5(7) . . . . no N13U' C13UA C13U' O13U' 145.6(6) . . . . no C13UB2 C13UA C13U' O13U' 22.6(9) . . . . no C13UB1 C13UA C13U' N14P' 84.2(7) . . . . no N14P' C14UA C14PB C14PC -28.5(7) . . . . no C14PB C14UA C14P' N15L' 95.2(7) . . . . no C14PB C14UA C14P' O14P' -82.8(7) . . . . no N14P' C14UA C14P' O14P' 159.6(6) . . . . no C14P' C14UA C14PB C14PC -153.1(5) . . . . no N14P' C14UA C14P' N15L' -22.4(8) . . . . no C14UA C14PB C14PC C14PD 40.8(7) . . . . no C14PB C14PC C14PD N14P' -36.9(7) . . . . no N15L' C15UA C15L' O15L' 127.0(6) . . . . no C15LB C15UA C15L' O15L' -110.1(6) . . . . no C15LB C15UA C15L' N16U' 68.7(7) . . . . no N15L' C15UA C15L' N16U' -54.2(7) . . . . no N15L' C15UA C15LB C15LC 170.8(5) . . . . no C15L' C15UA C15LB C15LC 47.8(7) . . . . no C15UA C15LB C15LC C15LD1 56.6(8) . . . . no C15UA C15LB C15LC C15LD2 179.3(5) . . . . no C16UB1 C16UA C16U' N17U' 75.1(7) . . . . no N16U' C16UA C16U' O16U' 140.4(6) . . . . no N16U' C16UA C16U' N17U' -41.1(8) . . . . no C16UB1 C16UA C16U' O16U' -103.4(7) . . . . no C16UB2 C16UA C16U' O16U' 17.6(9) . . . . no C16UB2 C16UA C16U' N17U' -163.9(6) . . . . no N17U' C17UA C17U' O17U' 151.0(6) . . . . no N17U' C17UA C17U' N18Q' -33.0(8) . . . . no C17UB1 C17UA C17U' O17U' -91.0(7) . . . . no C17UB1 C17UA C17U' N18Q' 85.0(7) . . . . no C17UB2 C17UA C17U' O17U' 28.1(9) . . . . no C17UB2 C17UA C17U' N18Q' -155.9(6) . . . . no C18Q' C18UA C18QB C18QC 160.8(5) . . . . no N18Q' C18UA C18Q' O18Q' 179.2(7) . . . . no N18Q' C18UA C18Q' N19V' 0.2(10) . . . . no C18QB C18UA C18Q' O18Q' -55.2(9) . . . . no C18QB C18UA C18Q' N19V' 125.8(7) . . . . no N18Q' C18UA C18QB C18QC -71.2(7) . . . . no C18UA C18QB C18QC C18QD 175.0(5) . . . . no C18QB C18QC C18QD N18UE2 -99.3(8) . . . . no C18QB C18QC C18QD O18QE1 78.7(9) . . . . no N19V' C19UA C19VB C19VC2 -55.0(8) . . . . no C19Z2 C19UA C19VB C19VC1 56.9(10) . . . . no N19V' C19UA C19VB C19VC1 -178.9(8) . . . . no N19V' C19UA C19Z2 O19Z 58.6(7) . . . . no C19VB C19UA C19Z2 O19Z -178.3(7) . . . . no C19Z2 C19UA C19VB C19VC2 -179.3(7) . . . . no N21U' C21UA C21U' O21U' 130.1(11) . . . . no N21U' C21UA C21U' N22G' -52.4(13) . . . . no C21UB1 C21UA C21U' O21U' -112.8(11) . . . . no C21UB1 C21UA C21U' N22G' 64.7(11) . . . . no C21UB2 C21UA C21U' O21U' 5.5(13) . . . . no C21UB2 C21UA C21U' N22G' -177.1(8) . . . . no N22G' C22GA C22G' O22G' 139.6(7) . . . . no N22G' C22GA C22G' N23U' -40.4(9) . . . . no N23U' C23UA C23U' O23U' 136.1(7) . . . . no N23U' C23UA C23U' N24L' -46.7(9) . . . . no C23UB1 C23UA C23U' O23U' -107.2(8) . . . . no C23UB1 C23UA C23U' N24L' 70.0(8) . . . . no C23UB2 C23UA C23U' O23U' 13.4(10) . . . . no C23UB2 C23UA C23U' N24L' -169.4(7) . . . . no N24L' C24LA C24L' O24L' 140.0(7) . . . . no N24L' C24LA C24L' N25U' -39.0(9) . . . . no C24LB C24LA C24L' O24L' -96.4(7) . . . . no C24LB C24LA C24L' N25U' 84.7(8) . . . . no N24L' C24LA C24LB C24LG -76.2(7) . . . . no C24L' C24LA C24LB C24LG 160.2(5) . . . . no C24LA C24LB C24LG C24LD1 167.1(7) . . . . no C24LA C24LB C24LG C24LD2 -73.5(9) . . . . no N25U' C25UA C25U' O25U' 137.0(7) . . . . no N25U' C25UA C25U' N26Q' -47.6(8) . . . . no C25UB1 C25UA C25U' O25U' -107.2(8) . . . . no C25UB1 C25UA C25U' N26Q' 68.2(8) . . . . no C25UB2 C25UA C25U' O25U' 14.7(10) . . . . no C25UB2 C25UA C25U' N26Q' -169.9(7) . . . . no N26Q' C26QA C26Q' O26' 139.6(6) . . . . no N26Q' C26QA C26Q' N27U' -39.9(8) . . . . no C26QB C26QA C26Q' O26' -94.6(7) . . . . no C26QB C26QA C26Q' N27U' 85.9(7) . . . . no N26Q' C26QA C26QB C26QC -167.0(6) . . . . no C26Q' C26QA C26QB C26QC 65.7(8) . . . . no C26QA C26QB C26QC C26D 170.0(7) . . . . no C26QB C26QC C26D O26QE -40.3(11) . . . . no C26QB C26QC C26D N26QE 144.9(7) . . . . no N27U' C27UA C27U' O27U' 128.4(7) . . . . no N27U' C27UA C27U' N28U' -53.2(8) . . . . no C27UB1 C27UA C27U' O27U' -114.6(7) . . . . no C27UB1 C27UA C27U' N28U' 63.9(8) . . . . no C27UB2 C27UA C27U' O27U' 7.0(9) . . . . no C27UB2 C27UA C27U' N28U' -174.5(6) . . . . no N28U' C28UA C28U' O28U' 135.2(7) . . . . no N28U' C28UA C28U' N29U' -46.4(9) . . . . no C28UB1 C28UA C28U' O28U' -108.1(8) . . . . no C28UB1 C28UA C28U' N29U' 70.3(9) . . . . no C28UB2 C28UA C28U' O28U' 13.6(10) . . . . no C28UB2 C28UA C28U' N29U' -168.0(7) . . . . no N29U' C29UA C29U' O29U' 141.0(6) . . . . no N29U' C29UA C29U' N30A' -41.4(8) . . . . no C29UB1 C29UA C29U' O29U' -101.8(7) . . . . no C29UB1 C29UA C29U' N30A' 75.8(7) . . . . no C29UB2 C29UA C29U' O29U' 18.1(9) . . . . no C29UB2 C29UA C29U' N30A' -164.3(6) . . . . no N30A' C30AA C30A' O30A' 158.5(6) . . . . no N30A' C30AA C30A' N31A' -22.9(8) . . . . no C30AB C30AA C30A' O30A' -78.9(8) . . . . no C30AB C30AA C30A' N31A' 99.8(7) . . . . no N31A' C31AA C31A' O31A' 163.7(6) . . . . no N31A' C31AA C31A' N32U' -18.8(8) . . . . no C31AB C31AA C31A' O31A' -75.2(7) . . . . no C31AB C31AA C31A' N32U' 102.3(7) . . . . no N32U' C32UA C32U' O32U' 145.4(6) . . . . no N32U' C32UA C32U' N33P' -37.9(8) . . . . no C32UB1 C32UA C32U' O32U' -95.5(7) . . . . no C32UB1 C32UA C32U' N33P' 81.2(7) . . . . no C32UB2 C32UA C32U' O32U' 24.0(9) . . . . no C32UB2 C32UA C32U' N33P' -159.3(6) . . . . no N33P' C33PA C33P' O33P' 159.4(6) . . . . no N33P' C33PA C33P' N34L' -22.7(8) . . . . no C33PB C33PA C33P' O33P' -83.9(7) . . . . no C33PB C33PA C33P' N34L' 94.0(7) . . . . no N33P' C33PA C33PB C33PC -28.1(7) . . . . no C33P' C33PA C33PB C33PC -150.6(5) . . . . no C33PA C33PB C33PC C33PD 41.1(7) . . . . no C33PB C33PC C33PD N33P' -37.9(7) . . . . no N34L' C34LA C34L' O34L' 125.6(7) . . . . no N34L' C34LA C34L' N35U' -56.4(7) . . . . no C34LB C34LA C34L' O34L' -111.7(7) . . . . no C34LB C34LA C34L' N35U' 66.4(7) . . . . no N34L' C34LA C34LB C34JC 167.6(6) . . . . no C34L' C34LA C34LB C34JC 44.4(8) . . . . no C34LA C34LB C34JC C34LD1 61.6(8) . . . . no C34LA C34LB C34JC C34LD2 -174.8(6) . . . . no N35U' C35UA C35U' O35U' 138.2(6) . . . . no N35U' C35UA C35U' N36U' -45.3(8) . . . . no C35UB1 C35UA C35U' O35U' -105.5(7) . . . . no C35UB1 C35UA C35U' N36U' 71.0(7) . . . . no C35UB2 C35UA C35U' O35U' 14.6(9) . . . . no C35UB2 C35UA C35U' N36U' -168.9(6) . . . . no N36U' C36UA C36U' O36U' 143.4(6) . . . . no N36U' C36UA C36U' N37Q' -40.9(8) . . . . no C36UB1 C36UA C36U' O36U' -99.8(7) . . . . no C36UB1 C36UA C36U' N37Q' 75.9(7) . . . . no C36UB2 C36UA C36U' O36U' 20.6(9) . . . . no C36UB2 C36UA C36U' N37Q' -163.7(6) . . . . no N37Q' C37QA C37Q' O37Q' 150.6(7) . . . . no N37Q' C37QA C37Q' N38V' -35.8(9) . . . . no C37QB C37QA C37Q' O37Q' -86.5(8) . . . . no C37QB C37QA C37Q' N38V' 87.1(8) . . . . no N37Q' C37QA C37QB C37QC -67.5(7) . . . . no C37Q' C37QA C37QB C37QC 168.4(5) . . . . no C37QA C37QB C37QC C37QD 176.18 . . . . no C37QB C37QC C37QD O37QE 88.39 . . . . no C37QB C37QC C37QD N37QE -88.90 . . . . no N38V' C38VA C38VB C38VC1 173.27 . . . . no N38V' C38VA C38VB C38VC2 -50.07 . . . . no C38T C38VA C38VB C38VC1 44.59 . . . . no C38T C38VA C38VB C38VC2 -178.75 . . . . no N38V' C38VA C38T O38Z -64.98 . . . . no C38VB C38VA C38T O38Z 62.43 . . . . no