#------------------------------------------------------------------------------ #$Date: 2019-06-12 12:40:24 +0300 (Wed, 12 Jun 2019) $ #$Revision: 215894 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551376.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1551376 loop_ _publ_author_name 'Max J. Kory' 'Michael Worle' 'Thomas Weber' 'Payam Payamyar' 'Stan W. van de Poll' 'Julia Dshemuchadse' 'Nils Trapp' 'Dieter Schluter' _publ_section_title ; Gram-scale synthesis of two-dimensional polymer crystals and their structure analysis by X-ray diffraction ; _journal_name_full 'Nature Chemistry' _journal_page_first 779 _journal_page_last 784 _journal_paper_doi 10.1038/nchem.2007 _journal_volume 6 _journal_year 2014 _chemical_absolute_configuration unk _chemical_formula_moiety '1.5(C96 H48 N12 O12), 3(C6 H4 N2)' _chemical_formula_sum 'C162 H84 N24 O18' _chemical_formula_weight 2654.53 _chemical_name_systematic 1,5,10-(1,8)trianthracena-2,4,5,8,9,11-hexaoxa-3,7(1,3,5)ditriazinabicyclo[3.3.3]undecaphane _space_group_crystal_system trigonal _space_group_IT_number 144 _space_group_name_Hall 'P 31' _space_group_name_H-M_alt 'P 31' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 19.5973(5) _cell_length_b 19.5973(5) _cell_length_c 27.8613(10) _cell_measurement_reflns_used 9668 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 74.670 _cell_measurement_theta_min 3.049 _cell_volume 9266.7(5) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT v8.27A (Bruker, 2012)' _computing_molecular_graphics OLEX2 _computing_publication_material OLEX2 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker Photon 100 area detector' _diffrn_detector_area_resol_mean 10.24 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'kappa-stage diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'double mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0755 _diffrn_reflns_av_unetI/netI 0.0617 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 121603 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.968 _diffrn_reflns_theta_min 2.603 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.785 _exptl_absorpt_correction_T_max 0.7538 _exptl_absorpt_correction_T_min 0.5967 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1182 before and 0.0966 after correction. The Ratio of minimum to maximum transmission is 0.7916. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.427 _exptl_crystal_density_meas . _exptl_crystal_description prism _exptl_crystal_F_000 4104 _exptl_crystal_preparation ; irradiated for 48 h with a bluie LED tempered for 72 h at 60 deg. C and 120 deg. C for 12 h, followed by an irradiation for 10 h and tempering at 140 deg. C for 4 h and an irradiation for 4h ; _exptl_crystal_recrystallization_method 'crystallized from o-cyanopyridine' _exptl_crystal_size_max 0.235 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.927 _refine_diff_density_min -0.565 _refine_diff_density_rms 0.126 _refine_ls_abs_structure_details ; Flack x determined using 8021 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.57(9) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.206 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1757 _refine_ls_number_reflns 25261 _refine_ls_number_restraints 3513 _refine_ls_restrained_S_all 1.138 _refine_ls_R_factor_all 0.1279 _refine_ls_R_factor_gt 0.1104 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2835 _refine_ls_wR_factor_ref 0.3059 _reflns_Friedel_coverage 0.992 _reflns_Friedel_fraction_full 0.997 _reflns_Friedel_fraction_max 0.988 _reflns_number_gt 19378 _reflns_number_total 25261 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nchem.2007-s5.cif _cod_data_source_block 4 _cod_original_cell_volume 9266.7(6) _cod_database_code 1551376 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Shared sites {N72, N72A} {C65, C65A} {C66, C66A} {N71, C71A} {C70, C70A} {C69, C69A} {C68, C68A} {C67, N67A} {N64, N64A} {C57, C57A} {C58, C58A} {N63, C63A} {C62, C62A} {C61, C61A} {C60, C60A} {C59, N59A} {N56, N56A} {C49, C49A} {C50, C50A} {N55, C55A} {C54, C54A} {C53, C53A} {C52, C52A} {C51, N51A} 3. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma for terminal atoms of 0.2 Uiso(N72) = Uiso(N72A) Uiso(N71) = Uiso(C71A) Uiso(N64) = Uiso(N64A) Uiso(N63) = Uiso(C63A) Uanis(N56) = Uanis(N56A) Uanis(N55) = Uanis(C55A) Uiso(C65) = Uiso(C65A) Uiso(C66) = Uiso(C66A) Uiso(C70) = Uiso(C70A) Uiso(C69) = Uiso(C69A) Uiso(C68) = Uiso(C68A) Uiso(C67) = Uiso(N67A) Uiso(C57) = Uiso(C57A) Uiso(C58) = Uiso(C58A) Uiso(C62) = Uiso(C62A) Uiso(C61) = Uiso(C61A) Uiso(C60) = Uiso(C60A) Uiso(C59) = Uiso(N59A) Uanis(C49) = Uanis(C49A) Uanis(C50) = Uanis(C50A) Uanis(C54) = Uanis(C54A) Uanis(C53) = Uanis(C53A) Uanis(C52) = Uanis(C52A) Uanis(C51) = Uanis(N51A) 5. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: N56(0.5) N55(0.5) C49(0.5) C50(0.5) C54(0.5) H54(0.5) C53(0.5) H53(0.5) C52(0.5) H52(0.5) C51(0.5) H51(0.5) N56A(0.5) N51A(0.5) C49A(0.5) C50A(0.5) C55A(0.5) H55A(0.5) C54A(0.5) H54A(0.5) C53A(0.5) H53A(0.5) C52A(0.5) H52A(0.5) N72(0.5) N71(0.5) C65(0.5) C66(0.5) C70(0.5) H70(0.5) C69(0.5) H69(0.5) C68(0.5) H68(0.5) C67(0.5) H67(0.5) N72A(0.5) N67A(0.5) C65A(0.5) C66A(0.5) C71A(0.5) H71A(0.5) C70A(0.5) H70A(0.5) C69A(0.5) H69A(0.5) C68A(0.5) H68A(0.5) N64(0.5) N63(0.5) C57(0.5) C58(0.5) C62(0.5) H62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5) N64A(0.5) N59A(0.5) C57A(0.5) C58A(0.5) C63A(0.5) H63A(0.5) C62A(0.5) H62A(0.5) C61A(0.5) H61A(0.5) C60A(0.5) H60A(0.5) 7.a Ternary CH refined with riding coordinates: C6(H6), C6A(H6A), C13(H13), C13A(H13A), C20(H20), C20A(H20A), C27(H27), C27A(H27A), C34(H34), C34A(H34A), C41(H41), C41A(H41A) 7.b Aromatic/amide H refined with riding coordinates: C2(H2), C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A), C8(H8), C8A(H8A), C9(H9), C9A(H9A), C10(H10), C10A(H10A), C16(H16), C16A(H16A), C17(H17), C17A(H17A), C18(H18), C18A(H18A), C22(H22), C22A(H22A), C23(H23), C23A(H23A), C24(H24), C24A(H24A), C30(H30), C30A(H30A), C31(H31), C31A(H31A), C32(H32), C32A(H32A), C36(H36), C36A(H36A), C37(H37), C37A(H37A), C38(H38), C38A(H38A), C2B(H2B), C3B(H3B), C4B(H4B), C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C13B(H13B), C16B(H16B), C17B(H17B), C18B(H18B), C20B(H20B), C22B(H22B), C23B(H23B), C24B(H24B), C27B(H27B), C30B(H30B), C31B(H31B), C32B(H32B), C34B(H34B), C36B(H36B), C37B(H37B), C38B(H38B), C41B(H41B), C54(H54), C53(H53), C52(H52), C51(H51), C55A(H55A), C54A(H54A), C53A(H53A), C52A(H52A), C70(H70), C69(H69), C68(H68), C67(H67), C71A(H71A), C70A(H70A), C69A(H69A), C68A(H68A), C62(H62), C61(H61), C60(H60), C59(H59), C63A(H63A), C62A(H62A), C61A(H61A), C60A(H60A) ; _shelx_res_file ; TITL p31 in P3(1) CELL 1.54178 19.5973 19.5973 27.8613 90 90 120 ZERR 3 0.0005 0.0005 0.001 0 0 0 LATT -1 SYMM -Y,+X-Y,0.333+Z SYMM +Y-X,-X,0.667+Z SFAC C H N O UNIT 486 252 72 54 DELU RIGU ISOR EADP N72 N72A EADP N71 C71A EADP N64 N64A EADP N63 C63A EADP N56 N56A EADP N55 C55A EADP C65 C65A EADP C66 C66A EADP C70 C70A EADP C69 C69A EADP C68 C68A EADP C67 N67A EADP C57 C57A EADP C58 C58A EADP C62 C62A EADP C61 C61A EADP C60 C60A EADP C59 N59A EADP C49 C49A EADP C50 C50A EADP C54 C54A EADP C53 C53A EADP C52 C52A EADP C51 N51A EXYZ N72 N72A EXYZ C65 C65A EXYZ C66 C66A EXYZ N71 C71A EXYZ C70 C70A EXYZ C69 C69A EXYZ C68 C68A EXYZ C67 N67A EXYZ N64 N64A EXYZ C57 C57A EXYZ C58 C58A EXYZ N63 C63A EXYZ C62 C62A EXYZ C61 C61A EXYZ C60 C60A EXYZ C59 N59A EXYZ N56 N56A EXYZ C49 C49A EXYZ C50 C50A EXYZ N55 C55A EXYZ C54 C54A EXYZ C53 C53A EXYZ C52 C52A EXYZ C51 N51A L.S. 2 0 0 PLAN 100 TEMP -173.15 REM Best SHELXD solution FINAL CC 76.63 fmap 2 53 acta REM D:/SMoCC_Strukturen/kor25n11_temp_3_cu/work/cu_kor25n11_temp_3_cu_0m. REM hkl WGHT 0.200000 FVAR 0.12015 O1 4 0.449789 -0.028571 0.529940 11.00000 0.02129 0.02401 = 0.08225 -0.00459 -0.00223 0.01404 O1A 4 0.825818 -0.232013 0.514660 11.00000 0.02057 0.02245 = 0.09782 -0.00355 -0.00066 0.00375 O2 4 0.440744 -0.036902 0.361416 11.00000 0.04134 0.03789 = 0.07521 0.01115 0.00685 0.02419 O2A 4 0.826607 -0.202884 0.345131 11.00000 0.03023 0.03057 = 0.09639 -0.00109 0.00007 0.01392 O3 4 0.370800 0.152765 0.515741 11.00000 0.02682 0.01625 = 0.10372 0.00340 -0.00108 0.00981 O3A 4 0.576711 -0.275123 0.526199 11.00000 0.02785 0.02844 = 0.09236 0.00305 0.00431 0.01573 O4 4 0.399336 0.168931 0.345186 11.00000 0.04448 0.03967 = 0.09485 -0.00066 -0.00111 0.02632 O4A 4 0.567988 -0.280236 0.354460 11.00000 0.03776 0.05101 = 0.08230 0.00631 0.01248 0.03053 O5 4 0.188964 -0.107586 0.521538 11.00000 0.01862 0.02265 = 0.10972 0.00234 -0.00243 0.00820 O5A 4 0.620466 -0.480184 0.522947 11.00000 0.02983 0.01649 = 0.10049 -0.00002 -0.00306 0.00644 O6 4 0.192731 -0.078882 0.346960 11.00000 0.03364 0.04074 = 0.09604 -0.01125 0.00186 0.02285 O6A 4 0.645296 -0.463528 0.352199 11.00000 0.03285 0.03049 = 0.10336 0.00869 0.00821 0.01505 N1 3 0.414893 0.063563 0.522393 11.00000 0.01965 0.02213 = 0.09187 0.00137 -0.00054 0.00916 N1A 3 0.705853 -0.247990 0.520082 11.00000 0.02503 0.02556 = 0.08039 -0.00170 0.00567 0.00776 N2 3 0.279035 0.025623 0.518687 11.00000 0.02486 0.02361 = 0.08893 0.00204 -0.00235 0.01275 N2A 3 0.594498 -0.377846 0.524659 11.00000 0.03141 0.02637 = 0.08557 0.00397 0.00159 0.01198 N3 3 0.316737 -0.072430 0.526675 11.00000 0.01937 0.02301 = 0.09797 0.00084 -0.00261 0.00951 N3A 3 0.724148 -0.359099 0.518395 11.00000 0.03066 0.02816 = 0.07163 -0.00216 -0.00356 0.01265 N4 3 0.424329 0.067253 0.354510 11.00000 0.04058 0.03630 = 0.07067 0.00525 0.00378 0.02149 N4A 3 0.699805 -0.238279 0.349705 11.00000 0.03382 0.03865 = 0.07351 -0.00114 0.00313 0.02126 N5 3 0.295847 0.049013 0.345552 11.00000 0.04258 0.03952 = 0.08449 -0.00419 -0.00220 0.02472 N5A 3 0.602246 -0.373206 0.352081 11.00000 0.03474 0.04032 = 0.08526 0.00697 0.00996 0.02232 N6 3 0.313756 -0.062245 0.350954 11.00000 0.03939 0.04198 = 0.07189 0.00131 0.00619 0.02420 N6A 3 0.738236 -0.335916 0.348609 11.00000 0.03017 0.03627 = 0.08332 0.00512 0.00506 0.01726 C1 1 0.430588 -0.108631 0.531183 11.00000 0.02745 0.02532 = 0.07767 -0.00334 -0.00206 0.01763 C1A 1 0.879645 -0.258765 0.508464 11.00000 0.02566 0.02281 = 0.09452 -0.00749 -0.00851 0.00900 C2 1 0.401383 -0.151458 0.572579 11.00000 0.03858 0.03462 = 0.07371 -0.00188 -0.00085 0.02237 AFIX 43 H2 2 0.391365 -0.128835 0.599922 11.00000 -1.20000 AFIX 0 C2A 1 0.889704 -0.304962 0.543999 11.00000 0.03923 0.03236 = 0.08951 -0.00527 -0.01193 0.01331 AFIX 43 H2A 2 0.855751 -0.324303 0.571056 11.00000 -1.20000 AFIX 0 C3 1 0.386804 -0.228081 0.573787 11.00000 0.04098 0.03500 = 0.07511 0.00622 0.00639 0.02092 AFIX 43 H3 2 0.367270 -0.258225 0.602346 11.00000 -1.20000 AFIX 0 C3A 1 0.949336 -0.320686 0.538156 11.00000 0.04462 0.04341 = 0.09212 -0.00339 -0.01278 0.01842 AFIX 43 H3A 2 0.956560 -0.351660 0.561639 11.00000 -1.20000 AFIX 0 C4 1 0.400539 -0.261472 0.533427 11.00000 0.03474 0.02744 = 0.07332 0.00366 0.00289 0.01683 AFIX 43 H4 2 0.389693 -0.314435 0.534333 11.00000 -1.20000 AFIX 0 C4A 1 1.000304 -0.292978 0.498917 11.00000 0.02801 0.02791 = 0.10360 -0.00431 -0.01173 0.00978 AFIX 43 H4A 2 1.042165 -0.303991 0.496165 11.00000 -1.20000 AFIX 0 C5 1 0.430339 -0.216791 0.491579 11.00000 0.02482 0.02406 = 0.07517 -0.00114 0.00084 0.01159 C5A 1 0.989221 -0.249692 0.464409 11.00000 0.02828 0.02631 = 0.10262 -0.00618 -0.00527 0.01305 C6 1 0.448156 -0.248814 0.446641 11.00000 0.03253 0.02776 = 0.07243 0.00123 0.00455 0.01866 AFIX 13 H6 2 0.419261 -0.307677 0.448203 11.00000 -1.20000 AFIX 0 C6A 1 1.042668 -0.213807 0.423432 11.00000 0.03390 0.03649 = 0.10241 -0.00644 -0.00036 0.02254 AFIX 13 H6A 2 1.074115 -0.240805 0.419153 11.00000 -1.20000 AFIX 0 C7 1 0.418812 -0.223196 0.403757 11.00000 0.03221 0.03601 = 0.06666 -0.00011 0.00112 0.02085 C7A 1 0.995129 -0.225573 0.378871 11.00000 0.03126 0.03815 = 0.09827 -0.01144 -0.00049 0.01821 C8 1 0.379713 -0.273743 0.365854 11.00000 0.04365 0.04455 = 0.06936 -0.00448 0.00127 0.03067 AFIX 43 H8 2 0.366718 -0.327373 0.366815 11.00000 -1.20000 AFIX 0 C8A 1 1.011348 -0.248900 0.333981 11.00000 0.03771 0.04651 = 0.10463 -0.00262 0.00619 0.02414 AFIX 43 H8A 2 1.053452 -0.259553 0.331247 11.00000 -1.20000 AFIX 0 C9 1 0.360016 -0.243329 0.326187 11.00000 0.05715 0.05740 = 0.06872 -0.00394 -0.00230 0.03851 AFIX 43 H9 2 0.334175 -0.276863 0.299642 11.00000 -1.20000 AFIX 0 C9A 1 0.965423 -0.256170 0.293889 11.00000 0.05400 0.04821 = 0.09683 -0.01884 -0.00248 0.02842 AFIX 43 H9A 2 0.977417 -0.270297 0.263741 11.00000 -1.20000 AFIX 0 C10 1 0.376953 -0.166406 0.324507 11.00000 0.05335 0.05202 = 0.06779 0.00054 -0.00226 0.03301 AFIX 43 H10 2 0.362349 -0.147300 0.297332 11.00000 -1.20000 AFIX 0 C10A 1 0.902115 -0.242855 0.297771 11.00000 0.04541 0.04111 = 0.09245 -0.00733 -0.00445 0.01980 AFIX 43 H10A 2 0.870236 -0.248436 0.270707 11.00000 -1.20000 AFIX 0 C11 1 0.415447 -0.117043 0.362728 11.00000 0.04357 0.04581 = 0.06894 0.00312 0.00757 0.02884 C11A 1 0.886968 -0.221449 0.341730 11.00000 0.02868 0.03437 = 0.09128 -0.00580 0.00185 0.01292 C12 1 0.435649 -0.145098 0.402775 11.00000 0.03663 0.03936 = 0.06991 0.00381 0.00618 0.02532 C12A 1 0.932608 -0.210630 0.382521 11.00000 0.02693 0.03345 = 0.09037 -0.00313 0.00211 0.01347 C13 1 0.481264 -0.092215 0.444751 11.00000 0.03096 0.02532 = 0.07404 0.00263 0.00593 0.01518 AFIX 13 H13 2 0.473507 -0.045510 0.444817 11.00000 -1.20000 AFIX 0 C13A 1 0.918572 -0.183829 0.430068 11.00000 0.02697 0.03360 = 0.08893 -0.00404 0.00096 0.01551 AFIX 13 H13A 2 0.863237 -0.193993 0.430735 11.00000 -1.20000 AFIX 0 C14 1 0.445142 -0.139393 0.490077 11.00000 0.03055 0.02555 = 0.06807 -0.00101 -0.00354 0.01440 C14A 1 0.926918 -0.233422 0.467928 11.00000 0.02437 0.02570 = 0.09547 -0.00371 -0.00386 0.01237 C15 1 0.450994 0.213906 0.519527 11.00000 0.03006 0.01893 = 0.10308 0.00315 -0.00719 0.00790 C15A 1 0.604086 -0.194016 0.525080 11.00000 0.02865 0.02698 = 0.09023 -0.00098 0.00253 0.01638 C16 1 0.486223 0.226632 0.563473 11.00000 0.05507 0.02745 = 0.11100 0.00549 -0.01449 0.01171 AFIX 43 H16 2 0.459006 0.193119 0.589774 11.00000 -1.20000 AFIX 0 C16A 1 0.639353 -0.147001 0.565262 11.00000 0.04129 0.04317 = 0.09716 -0.01135 -0.01130 0.02794 AFIX 43 H16A 2 0.651250 -0.167865 0.592729 11.00000 -1.20000 AFIX 0 C17 1 0.561447 0.288490 0.569065 11.00000 0.05640 0.03786 = 0.12463 0.01152 -0.03264 0.00469 AFIX 43 H17 2 0.586323 0.300105 0.599605 11.00000 -1.20000 AFIX 0 C17A 1 0.656624 -0.069658 0.564367 11.00000 0.03957 0.04582 = 0.10552 -0.01585 -0.01214 0.02564 AFIX 43 H17A 2 0.681024 -0.036642 0.591336 11.00000 -1.20000 AFIX 0 C18 1 0.601539 0.334958 0.528233 11.00000 0.04107 0.02863 = 0.13001 0.00713 -0.01831 0.01130 AFIX 43 H18 2 0.654994 0.375541 0.530944 11.00000 -1.20000 AFIX 0 C18A 1 0.638192 -0.039267 0.523504 11.00000 0.02983 0.03518 = 0.10780 -0.01024 -0.00444 0.01747 AFIX 43 H18A 2 0.650017 0.014022 0.522977 11.00000 -1.20000 AFIX 0 C19 1 0.563389 0.321472 0.484910 11.00000 0.02384 0.02657 = 0.11699 -0.00005 -0.00340 0.01169 C19A 1 0.602717 -0.087673 0.484133 11.00000 0.02876 0.03239 = 0.09050 0.00309 0.00202 0.01828 C20 1 0.600668 0.374058 0.441009 11.00000 0.02421 0.02351 = 0.11937 0.00286 -0.00293 0.01149 AFIX 13 H20 2 0.659201 0.403422 0.445122 11.00000 -1.20000 AFIX 0 C20A 1 0.574093 -0.061506 0.440269 11.00000 0.03496 0.02654 = 0.08944 0.01092 0.01260 0.01805 AFIX 13 H20A 2 0.602898 -0.002604 0.439478 11.00000 -1.20000 AFIX 0 C21 1 0.580817 0.323729 0.397696 11.00000 0.03002 0.02658 = 0.12724 -0.00336 0.01063 0.01113 C21A 1 0.593452 -0.090336 0.395284 11.00000 0.04930 0.04349 = 0.08597 0.01666 0.02095 0.03002 C22 1 0.633210 0.335849 0.360039 11.00000 0.03846 0.03170 = 0.13736 0.00367 0.02536 0.01277 AFIX 43 H22 2 0.686639 0.376383 0.363019 11.00000 -1.20000 AFIX 0 C22A 1 0.624197 -0.044567 0.355620 11.00000 0.06482 0.05490 = 0.09989 0.02890 0.03243 0.03881 AFIX 43 H22A 2 0.637838 0.009257 0.356326 11.00000 -1.20000 AFIX 0 C23 1 0.609912 0.291263 0.319213 11.00000 0.05752 0.03914 = 0.14398 -0.00722 0.03335 0.01111 AFIX 43 H23 2 0.646790 0.299602 0.294565 11.00000 -1.20000 AFIX 0 C23A 1 0.635391 -0.076150 0.314836 11.00000 0.09467 0.08973 = 0.08714 0.03505 0.03524 0.06667 AFIX 43 H23A 2 0.656317 -0.044065 0.287108 11.00000 -1.20000 AFIX 0 C24 1 0.531185 0.233446 0.314429 11.00000 0.05829 0.03796 = 0.10751 0.00256 0.01727 0.02151 AFIX 43 H24 2 0.513185 0.202591 0.286038 11.00000 -1.20000 AFIX 0 C24A 1 0.616459 -0.155536 0.313111 11.00000 0.07110 0.07477 = 0.08886 0.02065 0.02713 0.05469 AFIX 43 H24A 2 0.622589 -0.177959 0.284348 11.00000 -1.20000 AFIX 0 C25 1 0.480129 0.221571 0.350987 11.00000 0.04117 0.03201 = 0.10362 0.00222 0.00846 0.02021 C25A 1 0.588922 -0.199450 0.354202 11.00000 0.03868 0.05576 = 0.09018 0.01124 0.01156 0.03273 C26 1 0.502096 0.263261 0.392272 11.00000 0.02824 0.02985 = 0.10436 0.00233 0.00772 0.01443 C26A 1 0.575625 -0.169844 0.396239 11.00000 0.03757 0.04110 = 0.08559 0.00945 0.01108 0.02678 C27 1 0.445221 0.252471 0.432524 11.00000 0.02838 0.02292 = 0.08995 -0.00222 -0.00161 0.01282 AFIX 13 H27 2 0.398533 0.198184 0.430137 11.00000 -1.20000 AFIX 0 C27A 1 0.541523 -0.217087 0.441505 11.00000 0.02995 0.02989 = 0.08168 0.00335 0.00597 0.01824 AFIX 13 H27A 2 0.549845 -0.263434 0.440869 11.00000 -1.20000 AFIX 0 C28 1 0.485807 0.259728 0.480051 11.00000 0.02477 0.02388 = 0.09755 -0.00125 -0.00128 0.01002 C28A 1 0.586204 -0.165095 0.484527 11.00000 0.02447 0.02544 = 0.08566 0.00081 0.00652 0.01262 C29 1 0.130147 -0.086637 0.522616 11.00000 0.01863 0.02624 = 0.09119 0.00012 0.00131 0.01043 C29A 1 0.538641 -0.532871 0.518133 11.00000 0.02878 0.01865 = 0.08949 0.00092 -0.00262 0.00723 C30 1 0.113467 -0.064619 0.566610 11.00000 0.03177 0.03611 = 0.08744 -0.00110 0.00024 0.01351 AFIX 43 H30 2 0.142694 -0.061658 0.594512 11.00000 -1.20000 AFIX 0 C30A 1 0.487356 -0.548850 0.556609 11.00000 0.05026 0.02872 = 0.07763 0.00672 0.00601 0.00982 AFIX 43 H30A 2 0.505848 -0.520371 0.585810 11.00000 -1.20000 AFIX 0 C31 1 0.053251 -0.047123 0.568761 11.00000 0.03503 0.04044 = 0.08688 -0.00118 0.00449 0.01826 AFIX 43 H31 2 0.042022 -0.030273 0.598192 11.00000 -1.20000 AFIX 0 C31A 1 0.410477 -0.605747 0.551820 11.00000 0.04529 0.03662 = 0.08537 0.00489 0.00685 0.01557 AFIX 43 H31A 2 0.374629 -0.615907 0.577432 11.00000 -1.20000 AFIX 0 C32 1 0.009090 -0.054109 0.528001 11.00000 0.02614 0.03219 = 0.09625 -0.00652 0.00093 0.01539 AFIX 43 H32 2 -0.032947 -0.043238 0.529944 11.00000 -1.20000 AFIX 0 C32A 1 0.383522 -0.650137 0.508573 11.00000 0.03561 0.02813 = 0.08370 0.00621 0.00456 0.01458 AFIX 43 H32A 2 0.330035 -0.690452 0.505419 11.00000 -1.20000 AFIX 0 C33 1 0.026420 -0.077192 0.483946 11.00000 0.02129 0.02591 = 0.09362 -0.00438 -0.00072 0.01209 C33A 1 0.436143 -0.633971 0.471019 11.00000 0.02728 0.02549 = 0.08317 -0.00019 0.00235 0.01365 C34 1 -0.022013 -0.090494 0.439048 11.00000 0.02590 0.03040 = 0.09207 -0.00483 -0.00169 0.01703 AFIX 13 H34 2 -0.053528 -0.063434 0.442599 11.00000 -1.20000 AFIX 0 C34A 1 0.414900 -0.684175 0.427151 11.00000 0.02789 0.03433 = 0.07566 -0.00041 -0.00212 0.01609 AFIX 13 H34A 2 0.356261 -0.713592 0.423646 11.00000 -1.20000 AFIX 0 C35 1 0.033825 -0.054841 0.397126 11.00000 0.02514 0.03659 = 0.09612 -0.00214 0.00110 0.01691 C35A 1 0.450917 -0.631612 0.383284 11.00000 0.02798 0.03373 = 0.08131 -0.00070 0.00285 0.01292 C36 1 0.022588 -0.012860 0.360971 11.00000 0.03393 0.03387 = 0.09150 -0.00600 -0.00945 0.01829 AFIX 43 H36 2 -0.017967 -0.000052 0.364251 11.00000 -1.20000 AFIX 0 C36A 1 0.412933 -0.642736 0.339903 11.00000 0.04070 0.05202 = 0.08677 0.00173 -0.00592 0.02625 AFIX 43 H36A 2 0.359449 -0.682983 0.336596 11.00000 -1.20000 AFIX 0 C37 1 0.069012 0.010728 0.320329 11.00000 0.03923 0.04992 = 0.10224 0.00202 0.00011 0.02668 AFIX 43 H37 2 0.061342 0.040521 0.296218 11.00000 -1.20000 AFIX 0 C37A 1 0.453164 -0.594785 0.300847 11.00000 0.05160 0.05410 = 0.08265 0.00196 -0.00762 0.02461 AFIX 43 H37A 2 0.427235 -0.603649 0.270766 11.00000 -1.20000 AFIX 0 C38 1 0.128293 -0.010008 0.314965 11.00000 0.04160 0.04638 = 0.08931 0.00055 0.00277 0.02304 AFIX 43 H38 2 0.159541 0.003323 0.286721 11.00000 -1.20000 AFIX 0 C38A 1 0.528984 -0.535577 0.305352 11.00000 0.05462 0.05073 = 0.09778 0.00569 0.00036 0.02641 AFIX 43 H38A 2 0.556185 -0.503411 0.278565 11.00000 -1.20000 AFIX 0 C39 1 0.139070 -0.050028 0.351966 11.00000 0.03594 0.04347 = 0.08366 -0.01077 -0.00130 0.02379 C39A 1 0.565041 -0.523017 0.348047 11.00000 0.02663 0.03233 = 0.09435 0.00677 0.00677 0.01429 C40 1 0.095094 -0.072009 0.394156 11.00000 0.02850 0.03468 = 0.08961 -0.00449 -0.00051 0.01926 C40A 1 0.529380 -0.571158 0.387925 11.00000 0.03295 0.03515 = 0.08456 -0.00006 0.00422 0.01428 C41 1 0.102943 -0.120619 0.432923 11.00000 0.02784 0.03968 = 0.08752 -0.00694 -0.00282 0.02028 AFIX 13 H41 2 0.158051 -0.111112 0.432503 11.00000 -1.20000 AFIX 0 C41A 1 0.571190 -0.563649 0.435580 11.00000 0.02420 0.01970 = 0.09128 0.00335 0.00166 0.00703 AFIX 13 H41A 2 0.617813 -0.509319 0.437951 11.00000 -1.20000 AFIX 0 C42 1 0.088702 -0.093363 0.480647 11.00000 0.02430 0.02977 = 0.09014 -0.00242 0.00215 0.01606 C42A 1 0.513715 -0.574480 0.475258 11.00000 0.03140 0.02487 = 0.08018 0.00166 0.00146 0.01309 C43 1 0.390098 -0.013129 0.526505 11.00000 0.02418 0.02711 = 0.07691 -0.00017 -0.00193 0.01523 C43A 1 0.748270 -0.283776 0.517858 11.00000 0.02443 0.02641 = 0.07056 -0.00245 -0.00134 0.01009 C44 1 0.355979 0.078029 0.518838 11.00000 0.02664 0.02181 = 0.08309 0.00165 0.00011 0.01372 C44A 1 0.629604 -0.299719 0.524078 11.00000 0.02503 0.02550 = 0.07855 0.00039 0.00055 0.01250 C45 1 0.264781 -0.047555 0.521950 11.00000 0.02168 0.02181 = 0.08809 0.00231 -0.00030 0.00792 C45A 1 0.645575 -0.402028 0.522102 11.00000 0.02640 0.02085 = 0.07843 0.00008 -0.00322 0.00838 C46 1 0.389584 -0.010903 0.355400 11.00000 0.04766 0.04329 = 0.06364 0.00487 0.00554 0.02831 C46A 1 0.752335 -0.262724 0.347864 11.00000 0.03244 0.03941 = 0.07535 0.00370 0.00059 0.01884 C47 1 0.373301 0.092109 0.348529 11.00000 0.04500 0.03768 = 0.07367 -0.00107 0.00147 0.02583 C47A 1 0.627128 -0.296330 0.351705 11.00000 0.03772 0.04098 = 0.07033 0.00158 0.00211 0.02278 C48 1 0.269820 -0.028585 0.348142 11.00000 0.04345 0.03783 = 0.06721 -0.00206 0.00146 0.02072 C48A 1 0.660447 -0.388243 0.350107 11.00000 0.02916 0.03181 = 0.08766 0.00641 0.01029 0.01393 O1B 4 0.175156 0.364988 0.385119 11.00000 0.07606 0.07677 = 0.08856 -0.00979 -0.00252 0.05279 O2B 4 0.129543 0.323826 0.561581 11.00000 0.03601 0.03761 = 0.10110 0.00689 0.00195 0.01737 O3B 4 -0.088089 0.261702 0.373201 11.00000 0.06930 0.05811 = 0.11346 -0.01244 -0.01914 0.04002 O4B 4 -0.136287 0.203546 0.547889 11.00000 0.03737 0.04202 = 0.12327 -0.00601 -0.00874 0.01835 O5B 4 0.066106 0.521683 0.397689 11.00000 0.07434 0.06295 = 0.08930 -0.00735 -0.00220 0.04812 O6B 4 0.008448 0.468337 0.571233 11.00000 0.04156 0.03990 = 0.07826 -0.00274 -0.00244 0.01881 N1B 3 0.045371 0.310528 0.378830 11.00000 0.06744 0.06710 = 0.08815 -0.01185 -0.00864 0.04295 N2B 3 -0.012985 0.390944 0.386194 11.00000 0.07451 0.05908 = 0.09591 -0.00972 -0.00989 0.04305 N3B 3 0.124681 0.448419 0.392169 11.00000 0.07038 0.07348 = 0.07878 -0.01305 -0.00749 0.04898 N4B 3 -0.001171 0.261100 0.553594 11.00000 0.03513 0.03740 = 0.09989 0.00030 -0.00013 0.01669 N5B 3 -0.069120 0.334188 0.558749 11.00000 0.04004 0.04063 = 0.08565 0.00206 -0.00573 0.02035 N6B 3 0.070326 0.399843 0.565824 11.00000 0.04087 0.03951 = 0.07395 0.00188 -0.00168 0.01980 C1B 1 0.252780 0.427929 0.394376 11.00000 0.06763 0.06342 = 0.08843 -0.00638 -0.00570 0.04345 C2B 1 0.302442 0.462423 0.356453 11.00000 0.09176 0.07506 = 0.07785 -0.00307 0.00539 0.05544 AFIX 43 H2B 2 0.284666 0.447486 0.324402 11.00000 -1.20000 AFIX 0 C3B 1 0.379705 0.519982 0.366056 11.00000 0.08907 0.07102 = 0.09814 0.00586 0.01561 0.05413 AFIX 43 H3B 2 0.415263 0.545031 0.340224 11.00000 -1.20000 AFIX 0 C4B 1 0.405034 0.540886 0.411897 11.00000 0.06930 0.05970 = 0.09546 0.01178 0.01541 0.03853 AFIX 43 H4B 2 0.458674 0.578794 0.417743 11.00000 -1.20000 AFIX 0 C5B 1 0.352059 0.506625 0.451690 11.00000 0.06023 0.05205 = 0.09096 0.01008 0.00630 0.03943 C6B 1 0.376743 0.531137 0.497427 11.00000 0.05169 0.04422 = 0.09021 0.00762 0.01081 0.02391 AFIX 43 H6B 2 0.428586 0.573839 0.502526 11.00000 -1.20000 AFIX 0 C7B 1 0.328208 0.495435 0.536927 11.00000 0.04679 0.04158 = 0.08983 0.00816 0.00757 0.02736 C8B 1 0.351742 0.519511 0.584222 11.00000 0.03973 0.03525 = 0.09270 -0.00125 -0.00551 0.01822 AFIX 43 H8B 2 0.402659 0.563341 0.590022 11.00000 -1.20000 AFIX 0 C9B 1 0.303969 0.482091 0.622067 11.00000 0.05160 0.04906 = 0.08388 0.00133 -0.00339 0.02736 AFIX 43 H9B 2 0.321937 0.499814 0.653770 11.00000 -1.20000 AFIX 0 C10B 1 0.227945 0.417180 0.614772 11.00000 0.05346 0.04725 = 0.08702 0.00775 0.00388 0.03281 AFIX 43 H10B 2 0.194628 0.391168 0.641370 11.00000 -1.20000 AFIX 0 C11B 1 0.202766 0.392168 0.569393 11.00000 0.03900 0.04115 = 0.08615 0.00947 0.00439 0.02374 C12B 1 0.248423 0.428943 0.528876 11.00000 0.04476 0.03655 = 0.08249 0.00221 0.00261 0.02588 C13B 1 0.223506 0.406320 0.482071 11.00000 0.05615 0.04901 = 0.08794 -0.00124 -0.00120 0.03394 AFIX 43 H13B 2 0.171754 0.363994 0.476158 11.00000 -1.20000 AFIX 0 C14B 1 0.274489 0.445714 0.442789 11.00000 0.06798 0.05435 = 0.07897 0.00301 0.00626 0.04153 C15B 1 -0.099991 0.184929 0.363853 11.00000 0.06326 0.05616 = 0.11005 -0.02298 -0.02572 0.03477 C16B 1 -0.094786 0.163071 0.318903 11.00000 0.10836 0.07454 = 0.10871 -0.02398 -0.02515 0.06066 AFIX 43 H16B 2 -0.077594 0.200260 0.293437 11.00000 -1.20000 AFIX 0 C17B 1 -0.115048 0.084647 0.310014 11.00000 0.12576 0.08207 = 0.11381 -0.03196 -0.03551 0.07386 AFIX 43 H17B 2 -0.111497 0.068377 0.278441 11.00000 -1.20000 AFIX 0 C18B 1 -0.139609 0.032476 0.346577 11.00000 0.09209 0.07323 = 0.12392 -0.03211 -0.03398 0.05794 AFIX 43 H18B 2 -0.156905 -0.021177 0.339539 11.00000 -1.20000 AFIX 0 C19B 1 -0.140777 0.054353 0.395539 11.00000 0.05631 0.05695 = 0.12730 -0.01392 -0.01716 0.03700 C20B 1 -0.159799 0.003267 0.434723 11.00000 0.05303 0.04832 = 0.13527 -0.01824 -0.02443 0.02720 AFIX 43 H20B 2 -0.175773 -0.050432 0.428885 11.00000 -1.20000 AFIX 0 C21B 1 -0.156255 0.027748 0.481094 11.00000 0.03582 0.05203 = 0.13606 -0.00544 -0.00989 0.02015 C22B 1 -0.167830 -0.020298 0.519982 11.00000 0.03936 0.05071 = 0.14032 0.00039 -0.00627 0.01626 AFIX 43 H22B 2 -0.178840 -0.072476 0.513664 11.00000 -1.20000 AFIX 0 C23B 1 -0.164760 0.000889 0.566122 11.00000 0.03419 0.05712 = 0.14101 0.00352 -0.00200 0.01470 AFIX 43 H23B 2 -0.169953 -0.033457 0.591693 11.00000 -1.20000 AFIX 0 C24B 1 -0.152514 0.082896 0.575284 11.00000 0.04422 0.05724 = 0.13439 0.00827 -0.00140 0.01908 AFIX 43 H24B 2 -0.152541 0.100231 0.607123 11.00000 -1.20000 AFIX 0 C25B 1 -0.142019 0.128910 0.539007 11.00000 0.03350 0.04400 = 0.13402 0.00061 -0.00377 0.01304 C26B 1 -0.142015 0.107003 0.489755 11.00000 0.03522 0.04860 = 0.13035 -0.00879 -0.00616 0.01867 C27B 1 -0.125033 0.158179 0.451655 11.00000 0.04404 0.04651 = 0.12579 -0.01833 -0.01637 0.02331 AFIX 43 H27B 2 -0.115166 0.210066 0.457634 11.00000 -1.20000 AFIX 0 C28B 1 -0.121948 0.134687 0.403114 11.00000 0.05292 0.05605 = 0.11594 -0.01635 -0.01374 0.03061 C29B 1 -0.003515 0.527383 0.393070 11.00000 0.07118 0.06358 = 0.08098 -0.00478 -0.00732 0.04546 C30B 1 -0.019596 0.546777 0.349648 11.00000 0.08037 0.06096 = 0.08064 -0.00524 -0.00471 0.04324 AFIX 43 H30B 2 0.013256 0.554609 0.322711 11.00000 -1.20000 AFIX 0 C31B 1 -0.088888 0.555206 0.345662 11.00000 0.07740 0.05785 = 0.08689 -0.00137 -0.01390 0.04117 AFIX 43 H31B 2 -0.101782 0.568441 0.315508 11.00000 -1.20000 AFIX 0 C32B 1 -0.134595 0.544775 0.383351 11.00000 0.06365 0.05003 = 0.09690 -0.00073 -0.01276 0.03088 AFIX 43 H32B 2 -0.179820 0.550103 0.379172 11.00000 -1.20000 AFIX 0 C33B 1 -0.118296 0.525750 0.430184 11.00000 0.06744 0.03847 = 0.08711 -0.00833 -0.01115 0.03121 C34B 1 -0.162627 0.517978 0.470466 11.00000 0.05471 0.03698 = 0.10324 -0.00365 -0.01259 0.02614 AFIX 43 H34B 2 -0.206964 0.524972 0.466933 11.00000 -1.20000 AFIX 0 C35B 1 -0.145959 0.500230 0.516658 11.00000 0.04800 0.03120 = 0.09099 -0.00084 -0.00890 0.01848 C36B 1 -0.185368 0.500198 0.559004 11.00000 0.03692 0.03300 = 0.10828 -0.00038 0.00393 0.01516 AFIX 43 H36B 2 -0.229474 0.507858 0.557015 11.00000 -1.20000 AFIX 0 C37B 1 -0.161603 0.489553 0.601889 11.00000 0.05479 0.04354 = 0.09759 0.00374 0.01235 0.02248 AFIX 43 H37B 2 -0.189222 0.490334 0.629714 11.00000 -1.20000 AFIX 0 C38B 1 -0.097041 0.477202 0.607387 11.00000 0.04859 0.04270 = 0.08712 -0.00030 0.00670 0.02070 AFIX 43 H38B 2 -0.080508 0.470264 0.638158 11.00000 -1.20000 AFIX 0 C39B 1 -0.059447 0.475659 0.566648 11.00000 0.03771 0.03224 = 0.08362 -0.00300 -0.00456 0.01582 C40B 1 -0.077894 0.489595 0.519905 11.00000 0.04151 0.02873 = 0.08759 -0.00547 -0.00513 0.01705 C41B 1 -0.032618 0.497101 0.480161 11.00000 0.06668 0.04350 = 0.07627 -0.00582 -0.00638 0.03461 AFIX 43 H41B 2 0.010599 0.488245 0.483391 11.00000 -1.20000 AFIX 0 C42B 1 -0.049013 0.517539 0.435056 11.00000 0.06991 0.04303 = 0.08164 -0.00603 -0.00964 0.03284 C43B 1 0.113602 0.376911 0.385638 11.00000 0.06622 0.06140 = 0.07570 -0.01407 -0.01162 0.04084 C44B 1 -0.014929 0.322119 0.379398 11.00000 0.06805 0.05871 = 0.08661 -0.01673 -0.01868 0.04399 C45B 1 0.055770 0.449537 0.391595 11.00000 0.06931 0.05589 = 0.07631 -0.00836 -0.00856 0.03862 C46B 1 0.063874 0.329340 0.560565 11.00000 0.03854 0.03713 = 0.08283 0.00763 0.00299 0.01803 C47B 1 -0.065764 0.268449 0.553340 11.00000 0.03601 0.03945 = 0.08909 0.00123 -0.00101 0.01776 C48B 1 0.001310 0.396658 0.564581 11.00000 0.04123 0.03458 = 0.07712 0.00129 -0.00102 0.01799 PART 1 N56 3 0.206979 0.230406 0.339120 10.50000 0.08739 0.07372 = 0.10896 -0.00257 0.00472 0.03673 N55 3 0.206171 0.164248 0.451366 10.50000 0.04865 0.05669 = 0.11955 0.00251 0.00337 0.02789 C49 1 0.183685 0.206450 0.378106 10.50000 0.06706 0.06450 = 0.11098 -0.00104 0.00609 0.03758 C50 1 0.159842 0.183257 0.425789 10.50000 0.05331 0.04817 = 0.10844 -0.00615 0.00043 0.02690 C54 1 0.185611 0.143742 0.496931 10.50000 0.05346 0.06307 = 0.12013 0.01366 0.00370 0.02799 AFIX 43 H54 2 0.216451 0.128320 0.515345 10.50000 -1.20000 AFIX 0 C53 1 0.122518 0.143382 0.519213 10.50000 0.05194 0.04606 = 0.11454 -0.00118 -0.00001 0.01864 AFIX 43 H53 2 0.112607 0.132053 0.552471 10.50000 -1.20000 AFIX 0 C52 1 0.074217 0.160112 0.491381 10.50000 0.05189 0.05866 = 0.10888 -0.00113 0.00205 0.02722 AFIX 43 H52 2 0.029204 0.158545 0.505304 10.50000 -1.20000 AFIX 0 C51 1 0.091025 0.178949 0.443780 10.50000 0.05525 0.06787 = 0.10956 -0.00304 -0.00068 0.03335 AFIX 43 H51 2 0.057440 0.188658 0.423865 10.50000 -1.20000 AFIX 0 PART 0 PART 2 N56A 3 0.206979 0.230406 0.339120 10.50000 0.08739 0.07372 = 0.10896 -0.00257 0.00472 0.03673 N51A 3 0.091025 0.178949 0.443780 10.50000 0.05525 0.06787 = 0.10956 -0.00304 -0.00068 0.03335 C49A 1 0.183685 0.206450 0.378106 10.50000 0.06706 0.06450 = 0.11098 -0.00104 0.00609 0.03758 C50A 1 0.159842 0.183257 0.425789 10.50000 0.05331 0.04817 = 0.10844 -0.00615 0.00043 0.02690 C55A 1 0.206171 0.164248 0.451366 10.50000 0.04865 0.05669 = 0.11955 0.00251 0.00337 0.02789 AFIX 43 H55A 2 0.251123 0.165387 0.437669 10.50000 -1.20000 AFIX 0 C54A 1 0.185611 0.143742 0.496931 10.50000 0.05346 0.06307 = 0.12013 0.01366 0.00370 0.02799 AFIX 43 H54A 2 0.216451 0.128320 0.515345 10.50000 -1.20000 AFIX 0 C53A 1 0.122518 0.143382 0.519213 10.50000 0.05194 0.04606 = 0.11454 -0.00118 -0.00001 0.01864 AFIX 43 H53A 2 0.112607 0.132053 0.552471 10.50000 -1.20000 AFIX 0 C52A 1 0.074217 0.160112 0.491381 10.50000 0.05189 0.05866 = 0.10888 -0.00113 0.00205 0.02722 AFIX 43 H52A 2 0.029204 0.158545 0.505304 10.50000 -1.20000 AFIX 0 PART 0 PART 1 N72 3 0.247962 0.840015 0.431228 10.50000 0.19119 N71 3 0.191969 0.703004 0.520782 10.50000 0.08104 C65 1 0.222663 0.764927 0.447122 10.50000 0.12689 C66 1 0.215690 0.708592 0.476933 10.50000 0.08250 C70 1 0.180635 0.641806 0.547127 10.50000 0.07355 AFIX 43 H70 2 0.165216 0.638292 0.579772 10.50000 -1.20000 AFIX 0 C69 1 0.191064 0.583898 0.527461 10.50000 0.08244 AFIX 43 H69 2 0.181720 0.539455 0.546107 10.50000 -1.20000 AFIX 0 C68 1 0.213931 0.589877 0.482924 10.50000 0.08779 AFIX 43 H68 2 0.220804 0.548767 0.470143 10.50000 -1.20000 AFIX 0 C67 1 0.228468 0.650878 0.453806 10.50000 0.09252 AFIX 43 H67 2 0.245364 0.654922 0.421447 10.50000 -1.20000 AFIX 0 PART 0 PART 2 N72A 3 0.247962 0.840015 0.431228 10.50000 0.19119 N67A 3 0.228468 0.650878 0.453806 10.50000 0.09252 C65A 1 0.222663 0.764927 0.447122 10.50000 0.12689 C66A 1 0.215690 0.708592 0.476933 10.50000 0.08250 C71A 1 0.191969 0.703004 0.520782 10.50000 0.08104 AFIX 43 H71A 2 0.182737 0.742337 0.534026 10.50000 -1.20000 AFIX 0 C70A 1 0.180635 0.641806 0.547127 10.50000 0.07355 AFIX 43 H70A 2 0.165216 0.638292 0.579772 10.50000 -1.20000 AFIX 0 C69A 1 0.191064 0.583898 0.527461 10.50000 0.08244 AFIX 43 H69A 2 0.181720 0.539455 0.546107 10.50000 -1.20000 AFIX 0 C68A 1 0.213931 0.589877 0.482924 10.50000 0.08779 AFIX 43 H68A 2 0.220804 0.548767 0.470143 10.50000 -1.20000 AFIX 0 PART 0 PART 1 N64 3 0.816210 0.332457 0.316982 10.50000 0.11934 N63 3 0.782932 0.300511 0.442434 10.50000 0.12418 C57 1 0.790225 0.304837 0.351886 10.50000 0.09150 C58 1 0.751189 0.268863 0.397112 10.50000 0.09010 C62 1 0.743814 0.268821 0.481683 10.50000 0.11282 AFIX 43 H62 2 0.766689 0.292185 0.511651 10.50000 -1.20000 AFIX 0 C61 1 0.664872 0.197573 0.481023 10.50000 0.13753 AFIX 43 H61 2 0.635334 0.173251 0.509196 10.50000 -1.20000 AFIX 0 C60 1 0.638239 0.169764 0.434916 10.50000 0.12990 AFIX 43 H60 2 0.587325 0.124767 0.431478 10.50000 -1.20000 AFIX 0 C59 1 0.681767 0.203970 0.393614 10.50000 0.09602 AFIX 43 H59 2 0.661818 0.180924 0.363111 10.50000 -1.20000 AFIX 0 PART 0 PART 2 N64A 3 0.816210 0.332457 0.316982 10.50000 0.11934 N59A 3 0.681767 0.203970 0.393614 10.50000 0.09602 C57A 1 0.790225 0.304837 0.351886 10.50000 0.09150 C58A 1 0.751189 0.268863 0.397112 10.50000 0.09010 C63A 1 0.782932 0.300511 0.442434 10.50000 0.12418 AFIX 43 H63A 2 0.833879 0.345867 0.444411 10.50000 -1.20000 AFIX 0 C62A 1 0.743814 0.268821 0.481683 10.50000 0.11282 AFIX 43 H62A 2 0.766689 0.292185 0.511651 10.50000 -1.20000 AFIX 0 C61A 1 0.664872 0.197573 0.481023 10.50000 0.13753 AFIX 43 H61A 2 0.635334 0.173251 0.509196 10.50000 -1.20000 AFIX 0 C60A 1 0.638239 0.169764 0.434916 10.50000 0.12990 AFIX 43 H60A 2 0.587325 0.124767 0.431478 10.50000 -1.20000 AFIX 0 HKLF 4 REM p31 in P3(1) REM R1 = 0.1104 for 19378 Fo > 4sig(Fo) and 0.1279 for all 25261 data REM 1757 parameters refined using 3513 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.927, deepest hole -0.565, 1-sigma level 0.126 Q1 1 -0.1806 -0.0211 0.4689 11.00000 0.05 0.90 Q2 1 0.6169 0.1593 0.4838 11.00000 0.05 0.86 Q3 1 -0.1674 0.0122 0.6077 11.00000 0.05 0.69 Q4 1 -0.1441 0.2104 0.3955 11.00000 0.05 0.69 Q5 1 0.1274 0.3151 0.3983 11.00000 0.05 0.63 Q6 1 0.2045 0.7901 0.4056 11.00000 0.05 0.62 Q7 1 -0.2024 -0.0411 0.3939 11.00000 0.05 0.62 Q8 1 -0.1801 -0.0053 0.3804 11.00000 0.05 0.62 Q9 1 -0.1755 0.0213 0.4250 11.00000 0.05 0.61 Q10 1 -0.1596 0.5112 0.4444 11.00000 0.05 0.61 Q11 1 0.2007 0.5587 0.3504 11.00000 0.05 0.60 Q12 1 -0.0048 0.2652 0.4009 11.00000 0.05 0.60 Q13 1 0.6734 0.1999 0.5254 11.00000 0.05 0.59 Q14 1 0.6306 -0.0457 0.4922 11.00000 0.05 0.58 Q15 1 0.1754 0.6784 0.4082 11.00000 0.05 0.58 Q16 1 0.0177 0.4779 0.3982 11.00000 0.05 0.58 Q17 1 -0.1450 0.1330 0.5732 11.00000 0.05 0.58 Q18 1 0.7405 0.2630 0.5166 11.00000 0.05 0.56 Q19 1 0.2023 0.5825 0.3836 11.00000 0.05 0.55 Q20 1 -0.1638 0.0967 0.4293 11.00000 0.05 0.53 Q21 1 -0.1409 0.2021 0.5789 11.00000 0.05 0.53 Q22 1 -0.0724 0.3452 0.3934 11.00000 0.05 0.53 Q23 1 0.3401 0.5048 0.4720 11.00000 0.05 0.51 Q24 1 0.1698 0.1182 0.4709 11.00000 0.05 0.49 Q25 1 -0.0575 0.4854 0.3922 11.00000 0.05 0.48 Q26 1 -0.1549 0.0915 0.5176 11.00000 0.05 0.48 Q27 1 0.8800 -0.2590 0.3483 11.00000 0.05 0.48 Q28 1 0.5827 -0.2042 0.3244 11.00000 0.05 0.48 Q29 1 0.2031 0.7308 0.4239 11.00000 0.05 0.47 Q30 1 0.6035 -0.0809 0.4560 11.00000 0.05 0.47 Q31 1 0.5784 0.3187 0.5037 11.00000 0.05 0.47 Q32 1 0.6887 0.2165 0.4954 11.00000 0.05 0.46 Q33 1 -0.1622 0.0148 0.5173 11.00000 0.05 0.45 Q34 1 -0.1548 0.5116 0.3590 11.00000 0.05 0.45 Q35 1 0.6017 -0.0644 0.3269 11.00000 0.05 0.45 Q36 1 0.3490 0.4922 0.4078 11.00000 0.05 0.45 Q37 1 0.3205 0.4857 0.4377 11.00000 0.05 0.45 Q38 1 0.1962 0.6874 0.4506 11.00000 0.05 0.45 Q39 1 0.0487 -0.0318 0.3234 11.00000 0.05 0.44 Q40 1 -0.2176 -0.0981 0.4254 11.00000 0.05 0.43 Q41 1 1.0004 -0.2498 0.3943 11.00000 0.05 0.43 Q42 1 0.1902 0.6046 0.4301 11.00000 0.05 0.43 Q43 1 0.7008 0.1576 0.4003 11.00000 0.05 0.43 Q44 1 0.4949 0.2406 0.4188 11.00000 0.05 0.41 Q45 1 0.1131 -0.0435 0.3240 11.00000 0.05 0.41 Q46 1 -0.2008 0.1965 0.3921 11.00000 0.05 0.39 Q47 1 0.0128 0.1543 0.3105 11.00000 0.05 0.39 Q48 1 0.5870 -0.1897 0.2849 11.00000 0.05 0.39 Q49 1 0.6057 -0.1088 0.2906 11.00000 0.05 0.39 Q50 1 0.0748 0.4017 0.4034 11.00000 0.05 0.39 Q51 1 0.2079 0.1145 0.4406 11.00000 0.05 0.39 Q52 1 0.9770 -0.2807 0.3277 11.00000 0.05 0.38 Q53 1 0.0736 0.1483 0.5213 11.00000 0.05 0.38 Q54 1 0.0634 0.1421 0.3856 11.00000 0.05 0.38 Q55 1 0.1746 0.5867 0.4977 11.00000 0.05 0.37 Q56 1 0.6186 0.3262 0.3829 11.00000 0.05 0.37 Q57 1 0.1343 0.1303 0.4776 11.00000 0.05 0.37 Q58 1 0.1869 0.6480 0.5024 11.00000 0.05 0.37 Q59 1 0.7017 0.1917 0.4407 11.00000 0.05 0.36 Q60 1 0.3270 0.5023 0.5231 11.00000 0.05 0.36 Q61 1 -0.1366 0.4732 0.4267 11.00000 0.05 0.36 Q62 1 0.2302 0.4079 0.4417 11.00000 0.05 0.35 Q63 1 0.6928 0.1527 0.3551 11.00000 0.05 0.35 Q64 1 -0.0629 0.2784 0.4091 11.00000 0.05 0.35 Q65 1 0.4428 -0.6291 0.2900 11.00000 0.05 0.34 Q66 1 -0.1512 0.1330 0.4828 11.00000 0.05 0.34 Q67 1 -0.0828 0.4927 0.3584 11.00000 0.05 0.34 Q68 1 -0.0616 0.2763 0.5790 11.00000 0.05 0.33 Q69 1 0.2164 0.4044 0.5449 11.00000 0.05 0.33 Q70 1 0.2090 0.1539 0.4081 11.00000 0.05 0.33 Q71 1 0.6368 -0.1415 0.5462 11.00000 0.05 0.32 Q72 1 -0.2243 0.1217 0.3400 11.00000 0.05 0.32 Q73 1 0.2182 0.4003 0.6661 11.00000 0.05 0.31 Q74 1 0.6383 0.1389 0.3937 11.00000 0.05 0.31 Q75 1 0.1626 0.5465 0.4723 11.00000 0.05 0.30 Q76 1 -0.1580 0.1436 0.3845 11.00000 0.05 0.30 Q77 1 -0.0637 0.2738 0.4697 11.00000 0.05 0.30 Q78 1 0.2463 0.7919 0.4608 11.00000 0.05 0.30 Q79 1 0.0677 0.3334 0.4059 11.00000 0.05 0.29 Q80 1 -0.0686 0.4830 0.4811 11.00000 0.05 0.29 Q81 1 -0.0187 0.1891 0.4692 11.00000 0.05 0.28 Q82 1 0.5163 -0.5678 0.3010 11.00000 0.05 0.28 Q83 1 -0.0775 0.2797 0.3012 11.00000 0.05 0.27 Q84 1 0.2372 0.4092 0.3504 11.00000 0.05 0.27 Q85 1 0.5407 0.0621 0.3945 11.00000 0.05 0.27 Q86 1 0.9569 -0.2888 0.3107 11.00000 0.05 0.27 Q87 1 0.2124 0.3376 0.3509 11.00000 0.05 0.27 Q88 1 -0.0454 0.3128 0.2765 11.00000 0.05 0.27 Q89 1 0.8818 0.3567 0.4699 11.00000 0.05 0.26 Q90 1 -0.1693 0.0990 0.3521 11.00000 0.05 0.26 Q91 1 0.4206 0.0377 0.3159 11.00000 0.05 0.26 Q92 1 0.7331 0.1610 0.3671 11.00000 0.05 0.26 Q93 1 0.0274 0.2112 0.2761 11.00000 0.05 0.26 Q94 1 -0.0777 0.3619 0.4253 11.00000 0.05 0.26 Q95 1 -0.1991 0.1778 0.3483 11.00000 0.05 0.25 Q96 1 0.0610 0.3441 0.5905 11.00000 0.05 0.25 Q97 1 -0.1581 0.1143 0.6701 11.00000 0.05 0.25 Q98 1 0.0335 0.2964 0.3050 11.00000 0.05 0.25 Q99 1 0.2980 0.4997 0.4004 11.00000 0.05 0.25 Q100 1 0.0378 0.0796 0.4316 11.00000 0.05 0.25 ; _shelx_res_checksum 905 _shelx_hkl_file ; 0 -1 0 3.67924 0.30537 3 0 1 0 3.81989 0.30525 3 1 1 0 389.891 31.8444 3 -2 1 0 403.298 31.8437 3 -1 -1 0 386.062 31.8452 3 2 -1 0 410.484 31.8423 3 2 0 0 18.5437 1.46226 3 0 -2 0 17.9166 1.45940 3 -2 0 0 17.9643 1.46296 3 0 2 0 17.9356 1.45860 3 -3 1 0 51.0524 4.04326 3 1 2 0 48.9014 4.04408 3 -1 -2 0 50.6553 4.04510 3 3 -1 0 51.7114 4.04301 3 2 1 0 6.56896 0.55825 3 3 -2 0 6.33597 0.54243 3 -2 -1 0 7.06234 0.56629 3 0 -3 0 427.374 34.0531 3 3 0 0 441.466 34.0556 3 -3 0 0 424.060 35.3071 8 0 3 0 428.203 34.0524 3 -3 0 0 424.421 34.0540 3 0 3 0 433.218 35.3033 8 1 3 0 16.1603 1.38900 8 1 3 0 15.9128 1.34125 3 -4 1 0 16.9514 1.34642 3 -4 1 0 16.3482 1.38495 8 4 -1 0 16.9844 1.34188 3 -1 -3 0 16.9656 1.34823 3 2 2 0 3097.06 257.962 8 -4 2 0 3284.28 248.800 3 2 2 0 3080.61 248.812 3 -2 -2 0 3084.12 248.818 3 4 -2 0 3166.19 248.795 3 3 1 0 52.9023 4.05644 3 3 1 0 48.0624 4.20775 8 -3 -1 0 49.6294 4.20227 8 -3 -1 0 52.9017 4.05813 3 0 -4 0 148.158 11.5466 3 0 4 0 146.635 11.5457 3 0 4 0 142.182 11.9656 8 1 4 0 3052.96 250.469 3 -5 1 0 3325.59 259.702 8 -5 1 0 3190.96 250.496 3 1 4 0 3266.90 259.693 8 5 -1 0 3076.34 250.484 3 -1 -4 0 3062.59 250.485 3 2 3 0 42.2546 3.34790 3 -5 2 0 44.9665 3.34542 3 2 3 0 40.6781 3.46680 8 5 -2 0 43.2942 3.34255 3 -2 -3 0 43.0790 3.35063 3 -2 -3 0 37.2644 3.47341 8 -5 3 0 36.7665 2.73795 3 3 2 0 33.4981 2.74771 3 -3 -2 0 32.2304 2.84870 8 5 -3 0 34.4306 2.73604 3 -3 -2 0 34.4987 2.75178 3 4 1 0 1252.47 96.2096 8 4 1 0 1154.15 92.7878 3 1 -5 0 1127.78 92.7843 3 -4 -1 0 1216.81 96.2077 8 -4 -1 0 1137.41 92.7901 3 -1 5 0 1140.79 92.7810 3 5 0 0 126.470 10.8577 8 0 -5 0 135.293 10.4613 3 5 0 0 130.849 10.4667 3 -5 0 0 129.611 10.8443 8 0 5 0 131.883 10.4590 3 -5 0 0 136.897 10.4688 3 -6 1 0 49.4457 3.85066 3 -6 1 0 52.1409 3.97786 8 1 5 0 50.0254 3.97558 8 1 5 0 47.0784 3.84082 3 6 -1 0 44.7457 3.84630 3 6 -1 0 45.0507 4.01249 8 -1 -5 0 47.9490 3.84538 3 -6 2 0 238.586 17.5355 3 2 4 0 219.271 18.1760 8 -6 2 0 224.341 18.1681 8 2 4 0 219.421 17.5367 3 -2 -4 0 198.546 18.1792 8 -2 -4 0 224.709 17.5370 3 6 -2 0 223.111 17.5327 3 -6 3 0 538.617 40.5501 3 3 3 0 509.283 42.0476 8 -3 -3 0 495.224 40.5569 3 6 -3 0 504.932 40.5478 3 4 2 0 6.82773 0.64775 3 4 2 0 7.46316 0.69574 8 -4 -2 0 6.98130 0.67370 3 -4 -2 0 8.57914 0.68631 8 5 1 0 16.4618 1.55185 8 5 1 0 18.5646 1.48291 3 1 -6 0 19.6900 1.47287 3 -5 -1 0 16.2265 1.52699 8 -1 6 0 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6.99070 0.71121 8 7 0 0 48.7302 4.31515 8 7 0 0 50.6196 4.16706 3 0 -7 0 53.9293 4.14295 3 -7 0 0 55.7524 4.16080 3 -7 0 0 49.8052 4.28486 8 -8 1 0 49.9787 3.77772 3 -8 1 0 48.0851 3.88349 8 -1 -7 0 43.3608 3.76016 3 8 -1 0 48.7834 3.93876 8 8 -1 0 42.9206 3.79265 3 2 6 0 30.0012 2.50264 8 -8 2 0 30.6495 2.49762 8 -8 2 0 31.0006 2.44559 3 -2 -6 0 32.1021 2.44170 3 8 -2 0 29.0750 2.60554 8 8 -2 0 29.7011 2.45727 3 -2 -6 0 26.9788 2.55919 8 3 5 0 13.2151 1.16142 8 -3 -5 0 13.2889 1.21987 8 -3 -5 0 13.9063 1.14656 3 8 -3 0 12.8803 1.15287 3 -8 4 0 266.451 21.3822 3 4 4 0 287.159 22.1779 8 -4 -4 0 273.614 22.1777 8 8 -4 0 260.531 21.3822 3 -4 -4 0 260.858 21.3951 3 5 3 0 27.7730 2.30841 8 -5 -3 0 28.5918 2.23882 3 -5 -3 0 25.7768 2.30261 8 6 2 0 42.9655 3.79794 8 2 -8 0 47.4036 3.64610 3 -6 -2 0 44.3151 3.78937 8 -6 -2 0 47.6163 3.67636 3 1 -8 0 888.034 71.1820 3 7 1 0 889.854 73.8170 8 -7 -1 0 889.208 71.1980 3 -7 -1 0 928.750 73.8072 8 0 -8 0 7.76087 0.78479 3 -8 0 0 8.59719 0.85237 3 -9 1 0 78.7238 6.18531 3 -9 1 0 78.3834 6.37370 8 -1 -8 0 82.7148 6.17133 3 -1 -8 0 68.6008 6.43982 8 -9 2 0 9.90610 1.04243 3 -9 2 0 11.6918 0.98307 8 2 7 0 10.9321 0.97647 8 -2 -7 0 10.7470 1.16934 8 9 -2 0 11.2199 1.23137 8 9 -2 0 8.65455 1.16280 3 -2 -7 0 12.5913 1.00034 3 -9 3 0 30.4305 2.46073 3 3 6 0 29.9401 2.51832 8 -3 -6 0 29.2451 2.55927 8 9 -3 0 29.6152 2.49231 3 9 -3 0 28.6047 2.70472 8 -3 -6 0 31.4734 2.45792 3 -9 4 0 35.7361 2.83563 3 4 5 0 35.7428 2.92436 8 9 -4 0 31.9235 2.84064 3 -4 -5 0 34.3855 2.94656 8 -4 -5 0 36.7562 2.84542 3 5 4 0 28.4246 2.36105 8 -5 -4 0 28.3221 2.29459 3 -5 -4 0 26.7106 2.36265 8 6 3 0 2091.75 170.857 8 -6 -3 0 2054.27 170.852 8 -6 -3 0 2098.41 164.796 3 7 2 0 66.5219 5.62798 8 -7 -2 0 70.2877 5.44077 3 -7 -2 0 66.4765 5.61343 8 1 -9 0 36.6911 2.77101 3 8 1 0 34.2565 2.89890 8 -8 -1 0 32.4397 2.85625 8 -8 -1 0 32.9254 2.80218 3 0 -9 0 189.106 15.8263 3 9 0 0 198.256 16.4256 8 -9 0 0 211.700 16.4023 8 -9 0 0 198.170 15.8482 3 -10 1 0 8.79841 0.99118 3 -10 1 0 9.06080 0.80757 8 10 -1 0 8.52860 1.06279 8 -1 -9 0 7.48490 0.85097 3 -10 2 0 907.621 72.3108 3 -2 -8 0 929.512 74.9740 8 -2 -8 0 901.469 72.3071 3 3 7 0 33.5786 2.64791 8 -10 3 0 32.8334 2.61590 3 -3 -7 0 30.0680 2.71020 8 10 -3 0 31.4112 2.85102 8 10 -3 0 29.3067 2.70392 3 -10 4 0 3.94608 0.67352 3 4 6 0 4.60350 0.55156 8 -4 -6 0 5.01904 0.58659 3 -4 -6 0 5.12461 0.69609 8 10 -4 0 4.42927 0.60820 3 5 5 0 68.6426 5.47027 8 -10 5 0 60.9713 5.28056 3 -5 -5 0 67.7546 5.47922 8 -5 -5 0 66.2966 5.29435 3 6 4 0 27.9078 2.42457 8 -6 -4 0 29.0895 2.42830 8 -6 -4 0 28.3835 2.35693 3 7 3 0 114.586 9.56990 8 -7 -3 0 121.200 9.24591 3 -7 -3 0 111.748 9.55949 8 2 -10 0 345.441 26.8082 3 8 2 0 333.169 27.8130 8 -8 -2 0 332.679 26.8375 3 -8 -2 0 341.245 27.8015 8 9 1 0 6.07969 0.77846 8 -9 -1 0 5.06402 0.60633 8 0 -10 0 27.9735 2.30481 3 10 0 0 28.0404 2.43885 8 -10 0 0 27.9568 2.33846 8 -10 0 0 26.4864 2.38089 3 -11 1 0 211.053 17.1503 3 -11 1 0 221.990 17.7186 8 -1 -10 0 203.546 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0.57470 0.45436 4 1 -2 33 0.09918 0.43870 11 1 1 33 0.39656 0.44583 11 -2 1 33 -0.3136 0.59291 14 -2 1 33 0.00661 0.42203 11 -1 3 -33 1.22080 0.48589 4 3 -2 -33 0.55686 0.41911 4 -3 2 33 0.18831 0.43899 11 1 -3 33 0.56447 0.44839 11 2 1 33 -0.2725 0.42268 11 -3 2 33 -0.1364 0.53334 14 0 2 -33 0.54751 0.49823 4 2 -2 -33 0.76411 0.44287 4 2 0 33 0.56520 0.44776 11 -2 2 33 0.39709 0.44832 11 0 -2 33 0.11172 0.44517 11 1 1 -33 0.97556 0.44203 4 1 -2 -33 0.84554 0.48443 4 -1 -1 33 -0.2195 0.43822 11 -1 2 33 -0.8349 0.43996 11 2 -1 33 0.38844 0.42678 11 0 -2 -33 -0.3377 0.59716 7 2 0 -33 0.32212 0.42815 4 0 -2 -33 0.40211 0.50633 4 -2 0 33 0.06549 0.77971 14 2 -2 33 0.43437 0.41830 11 0 2 33 -0.3266 0.44644 11 -1 -2 -33 0.16043 0.59153 4 3 -1 -33 0.45920 0.40668 4 3 -1 -33 0.22233 0.53747 7 -1 -2 -33 -1.0445 0.66577 7 1 2 33 -0.4716 0.43027 11 2 -3 33 -0.5031 0.41225 11 -3 1 33 0.78446 0.45037 11 -3 1 33 -0.3172 0.65358 14 4 -2 -33 0.27401 0.40591 4 2 2 33 0.35953 0.42344 11 2 -4 33 -0.5963 0.42667 11 -4 2 33 0.46747 0.62506 14 -4 2 33 -0.1022 0.40245 11 5 -3 -33 0.03202 0.36366 4 2 -5 33 -0.0945 0.39090 5 -5 3 33 0.95064 0.40847 11 4 -3 -33 1.02645 0.40478 4 3 1 33 0.92144 0.42139 11 1 -4 33 1.05670 0.53422 5 1 -4 33 1.66906 0.45530 11 -4 3 33 -0.4523 0.51396 14 -4 3 33 0.47587 0.41914 11 0 3 -33 0.16545 0.43028 4 3 -3 -33 0.35861 0.43132 4 3 -3 -33 -0.1695 0.51587 7 -3 3 33 0.14618 0.41030 11 3 0 33 0.70473 0.43888 11 0 -3 33 0.32182 0.61693 5 0 -3 33 -0.1111 0.43586 11 -3 3 33 -0.0427 0.56045 14 2 -3 -33 0.33047 0.54560 7 2 -3 -33 0.45274 0.45697 4 1 2 -33 -0.4349 0.49658 4 3 -1 33 0.72871 0.43344 11 -2 3 33 0.04860 0.41529 11 -1 -2 33 -0.0622 0.44256 11 2 1 -33 0.28847 0.39565 4 -1 3 33 -0.0989 0.42133 11 -1 3 33 0.02078 0.52517 10 3 -2 33 0.49593 0.42155 11 -2 -1 33 -0.3209 0.43186 11 3 0 -33 0.05201 0.38647 4 0 -3 -33 0.35888 0.53529 7 0 -3 -33 0.29712 0.51498 4 -3 0 33 0.22482 0.42334 11 3 -3 33 0.34550 0.43272 11 0 3 33 -0.2688 0.49449 10 0 3 33 -0.0004 0.43131 11 4 -1 -33 0.41486 0.51738 7 -1 -3 -33 -0.2933 0.57375 7 -1 -3 -33 0.07374 0.67674 4 4 -1 -33 0.45314 0.38570 4 3 -4 33 -0.1074 0.40050 11 1 3 33 -0.4378 0.46397 10 -4 1 33 -0.1317 0.39168 11 1 3 33 0.07624 0.44946 11 5 -2 -33 0.36521 0.45441 7 5 -2 -33 0.54180 0.40114 4 -5 2 33 -0.0072 0.40140 11 2 3 33 -0.0981 0.43847 11 2 3 33 0.50185 0.43647 10 6 -3 -33 0.91227 0.42409 7 6 -3 -33 -0.2264 0.39879 4 3 3 33 -0.2346 0.44016 11 -6 3 33 0.25488 0.43754 11 3 -6 33 -0.2989 0.43693 11 7 -4 -33 -0.3694 0.33094 4 -3 7 -33 0.65434 0.32395 9 7 -4 -33 -0.0108 0.38737 7 4 3 33 0.34007 0.41749 10 4 3 33 0.49635 0.55977 11 -7 4 33 0.42305 0.36436 11 6 -4 -33 0.04499 0.43267 7 -6 4 33 -0.3509 0.56959 14 4 2 33 -0.2161 0.49127 10 -6 4 33 0.58762 0.44349 11 2 -6 33 0.72695 0.34000 5 4 2 33 -0.4439 0.39553 11 2 -6 33 0.87074 0.47267 11 5 -4 -33 0.01070 0.36527 4 -1 5 -33 0.06814 0.57590 4 1 -5 33 0.26135 0.43209 11 -5 4 33 -0.2283 0.38771 11 -5 4 33 -0.0458 0.46986 14 1 -5 33 -0.2688 0.37610 5 4 -4 -33 0.53815 0.41774 4 0 4 -33 -0.1792 0.41987 4 0 -4 33 0.11429 0.48060 11 4 0 33 0.01354 0.38297 11 -4 4 33 0.06300 0.38917 11 0 -4 33 0.42945 0.46746 5 -4 4 33 -0.2942 0.47513 14 1 3 -33 0.50275 0.40078 4 3 -4 -33 0.05880 0.48962 7 3 -4 -33 0.51189 0.47501 4 -3 4 33 0.91903 0.52388 10 -3 4 33 -0.3421 0.40688 14 4 -1 33 1.03389 0.41778 11 -1 -3 33 0.67219 0.43706 11 -3 4 33 0.10745 0.40861 11 2 -4 -33 0.20123 0.52462 4 2 2 -33 0.37068 0.43417 4 2 -4 -33 0.70354 0.53254 7 -2 4 33 0.06340 0.43856 11 -2 -2 33 -0.0115 0.43755 11 -2 4 33 0.49686 0.44140 10 4 -2 33 0.32645 0.41163 11 3 1 -33 -0.2655 0.37634 4 1 -4 -33 0.08514 0.47964 4 -1 4 33 -0.4772 0.41799 10 -1 4 33 -0.0923 0.44751 11 -3 -1 33 0.14840 0.40679 11 4 -3 33 0.68152 0.40797 11 4 0 -33 0.42924 0.35014 4 0 -4 -33 0.07977 0.52530 4 0 -4 -33 -0.1035 0.48790 7 0 4 33 -0.2406 0.46717 11 -4 0 33 -0.2048 0.40155 11 4 -4 33 -0.1445 0.40034 11 0 4 33 0.49149 0.42035 10 5 -1 -33 0.11928 0.34128 4 5 -1 -33 0.14283 0.49405 7 -1 -4 -33 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0.38524 4 -3 3 34 -0.0383 0.36140 11 0 -3 34 -0.1752 0.40801 11 3 0 34 1.09269 0.37787 11 2 -3 -34 0.19348 0.41527 4 1 2 -34 0.20751 0.43632 4 3 -1 34 0.62126 0.38173 11 -2 3 34 -0.0516 0.44097 14 -2 3 34 -0.1170 0.36222 11 -1 -2 34 -0.0296 0.38948 11 2 1 -34 -0.6632 0.37358 4 1 -3 -34 -0.0184 0.47513 4 3 -2 34 -0.6204 0.37541 11 -1 3 34 0.10315 0.37292 11 -2 -1 34 -0.1813 0.37416 11 -1 3 34 0.11036 0.42109 14 3 0 -34 -0.0742 0.35530 4 -3 0 34 0.06784 0.37172 11 3 -3 34 0.37715 0.37754 11 0 3 34 -0.4071 0.39033 11 4 -1 -34 -0.3706 0.33537 4 -4 1 34 0.15402 0.35987 11 3 -4 34 0.05308 0.38501 11 1 3 34 -0.4352 0.39500 11 5 -2 -34 0.03695 0.31288 4 -5 2 34 -0.0632 0.33880 11 2 3 34 0.06492 0.41465 11 -1 5 -34 0.62432 0.31628 9 5 -4 -34 -0.0146 0.42539 7 -5 4 34 -0.1434 0.35170 11 1 -5 34 0.24690 0.42380 11 4 -4 -34 -0.0119 0.35572 4 -4 4 34 0.15823 0.35938 11 4 0 34 0.12051 0.34940 11 -4 4 34 0.24075 0.46882 14 1 3 -34 0.71843 0.41330 4 3 -4 -34 -0.5047 0.37279 4 -3 4 34 0.30262 0.37530 11 4 -1 34 0.63350 0.34492 11 -3 4 34 0.77503 0.42769 14 -1 -3 34 -0.0363 0.37977 11 2 2 -34 -0.0898 0.40201 4 -2 4 34 0.55536 0.37406 11 -2 -2 34 0.60765 0.38702 11 -2 4 34 -0.2368 0.38355 14 4 -2 34 0.18969 0.33973 11 1 -4 -34 -0.0128 0.61498 7 3 1 -34 -0.0420 0.33400 4 1 -4 -34 0.71708 0.56837 4 -1 4 34 -0.5158 0.36402 14 -3 -1 34 0.58771 0.38346 11 -1 4 34 -0.2845 0.40781 11 4 -3 34 0.09809 0.34899 11 4 0 -34 0.35758 0.35304 4 4 -4 34 -0.1471 0.36629 11 0 4 34 0.39319 0.43564 11 -4 0 34 1.17364 0.37594 11 -5 1 34 0.12990 0.35467 11 4 -5 34 -0.0559 0.45764 11 -4 5 34 -0.2132 0.40396 14 -4 5 34 0.63834 0.44667 11 5 -1 34 -0.2044 0.31633 11 -1 -4 34 -0.3450 0.42838 11 3 -5 -34 -0.1173 0.39172 4 2 3 -34 0.08979 0.34296 4 -3 5 34 0.20788 0.39425 14 5 -2 34 0.36449 0.32193 11 -3 5 34 -0.4045 0.39691 11 3 2 -34 -0.0836 0.35099 4 2 -5 -34 0.46462 0.42125 4 -2 5 34 0.31729 0.36597 14 5 -3 34 0.34137 0.33757 11 -3 -2 34 0.52157 0.41748 11 -2 5 34 0.59454 0.48850 11 -5 4 -34 0.11841 0.42784 9 -4 -1 34 0.18232 0.37171 11 -1 5 34 -0.0984 0.32908 14 5 -4 34 0.75400 0.34518 11 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 62926 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4498(2) -0.0286(2) 0.52994(19) 0.0413(10) Uani 1 1 d . U . . . O1A O 0.8258(3) -0.2320(3) 0.5147(2) 0.0501(12) Uani 1 1 d . U . . . O2 O 0.4407(3) -0.0369(3) 0.3614(2) 0.0495(12) Uani 1 1 d . U . . . O2A O 0.8266(3) -0.2029(3) 0.3451(2) 0.0530(13) Uani 1 1 d . U . . . O3 O 0.3708(3) 0.1528(2) 0.5157(2) 0.0494(12) Uani 1 1 d . U . . . O3A O 0.5767(3) -0.2751(3) 0.5262(2) 0.0488(12) Uani 1 1 d . U . . . O4 O 0.3993(3) 0.1689(3) 0.3452(2) 0.0573(13) Uani 1 1 d . U . . . O4A O 0.5680(3) -0.2802(3) 0.3545(2) 0.0533(13) Uani 1 1 d . U . . . O5 O 0.1890(3) -0.1076(3) 0.5215(2) 0.0513(13) Uani 1 1 d . U . . . O5A O 0.6205(3) -0.4802(3) 0.5229(2) 0.0512(13) Uani 1 1 d . U . . . O6 O 0.1927(3) -0.0789(3) 0.3470(2) 0.0549(13) Uani 1 1 d . U . . . O6A O 0.6453(3) -0.4635(3) 0.3522(2) 0.0559(14) Uani 1 1 d . U . . . N1 N 0.4149(3) 0.0636(3) 0.5224(3) 0.0451(14) Uani 1 1 d . U . . . N1A N 0.7059(3) -0.2480(3) 0.5201(3) 0.0458(13) Uani 1 1 d . U . . . N2 N 0.2790(3) 0.0256(3) 0.5187(3) 0.0455(14) Uani 1 1 d . U . . . N2A N 0.5945(3) -0.3778(3) 0.5247(3) 0.0489(14) Uani 1 1 d . U . . . N3 N 0.3167(3) -0.0724(3) 0.5267(3) 0.0473(15) Uani 1 1 d . U . . . N3A N 0.7241(3) -0.3591(3) 0.5184(2) 0.0444(13) Uani 1 1 d . U . . . N4 N 0.4243(4) 0.0673(4) 0.3545(2) 0.0482(14) Uani 1 1 d . U . . . N4A N 0.6998(3) -0.2383(4) 0.3497(2) 0.0473(13) Uani 1 1 d . U . . . N5 N 0.2958(4) 0.0490(4) 0.3456(3) 0.0537(15) Uani 1 1 d . U . . . N5A N 0.6022(4) -0.3732(4) 0.3521(3) 0.0519(15) Uani 1 1 d . U . . . N6 N 0.3138(4) -0.0622(4) 0.3510(2) 0.0494(14) Uani 1 1 d . U . . . N6A N 0.7382(3) -0.3359(4) 0.3486(3) 0.0496(14) Uani 1 1 d . U . . . C1 C 0.4306(4) -0.1086(4) 0.5312(3) 0.0415(13) Uani 1 1 d . U . . . C1A C 0.8796(4) -0.2588(4) 0.5085(3) 0.0490(15) Uani 1 1 d . U . . . C2 C 0.4014(4) -0.1515(4) 0.5726(3) 0.0472(15) Uani 1 1 d . U . . . H2 H 0.3914 -0.1288 0.5999 0.057 Uiso 1 1 calc R . . . . C2A C 0.8897(4) -0.3050(4) 0.5440(3) 0.0557(17) Uani 1 1 d . U . . . H2A H 0.8558 -0.3243 0.5711 0.067 Uiso 1 1 calc R . . . . C3 C 0.3868(4) -0.2281(4) 0.5738(3) 0.0495(15) Uani 1 1 d . U . . . H3 H 0.3673 -0.2582 0.6023 0.059 Uiso 1 1 calc R . . . . C3A C 0.9493(5) -0.3207(5) 0.5382(4) 0.0616(19) Uani 1 1 d . U . . . H3A H 0.9566 -0.3517 0.5616 0.074 Uiso 1 1 calc R . . . . C4 C 0.4005(4) -0.2615(4) 0.5334(3) 0.0446(14) Uani 1 1 d . U . . . H4 H 0.3897 -0.3144 0.5343 0.054 Uiso 1 1 calc R . . . . C4A C 1.0003(4) -0.2930(4) 0.4989(3) 0.0550(17) Uani 1 1 d . U . . . H4A H 1.0422 -0.3040 0.4962 0.066 Uiso 1 1 calc R . . . . C5 C 0.4303(4) -0.2168(4) 0.4916(3) 0.0416(13) Uani 1 1 d . U . . . C5A C 0.9892(4) -0.2497(4) 0.4644(3) 0.0527(16) Uani 1 1 d . U . . . C6 C 0.4482(4) -0.2488(4) 0.4466(3) 0.0426(13) Uani 1 1 d . U . . . H6 H 0.4193 -0.3077 0.4482 0.051 Uiso 1 1 calc R . . . . C6A C 1.0427(4) -0.2138(4) 0.4234(3) 0.0554(16) Uani 1 1 d . U . . . H6A H 1.0741 -0.2408 0.4192 0.066 Uiso 1 1 calc R . . . . C7 C 0.4188(4) -0.2232(4) 0.4038(3) 0.0433(13) Uani 1 1 d . U . . . C7A C 0.9951(4) -0.2256(4) 0.3789(3) 0.0555(16) Uani 1 1 d . U . . . C8 C 0.3797(4) -0.2737(4) 0.3659(3) 0.0487(15) Uani 1 1 d . U . . . H8 H 0.3667 -0.3274 0.3668 0.058 Uiso 1 1 calc R . . . . C8A C 1.0113(5) -0.2489(5) 0.3340(4) 0.0616(18) Uani 1 1 d . U . . . H8A H 1.0535 -0.2596 0.3312 0.074 Uiso 1 1 calc R . . . . C9 C 0.3600(5) -0.2433(5) 0.3262(3) 0.0567(17) Uani 1 1 d . U . . . H9 H 0.3342 -0.2769 0.2996 0.068 Uiso 1 1 calc R . . . . C9A C 0.9654(5) -0.2562(5) 0.2939(4) 0.065(2) Uani 1 1 d . U . . . H9A H 0.9774 -0.2703 0.2637 0.078 Uiso 1 1 calc R . . . . C10 C 0.3770(5) -0.1664(5) 0.3245(3) 0.0548(17) Uani 1 1 d . U . . . H10 H 0.3623 -0.1473 0.2973 0.066 Uiso 1 1 calc R . . . . C10A C 0.9021(5) -0.2429(5) 0.2978(4) 0.0605(18) Uani 1 1 d . U . . . H10A H 0.8702 -0.2484 0.2707 0.073 Uiso 1 1 calc R . . . . C11 C 0.4154(4) -0.1170(5) 0.3627(3) 0.0499(15) Uani 1 1 d . U . . . C11A C 0.8870(4) -0.2214(4) 0.3417(3) 0.0527(16) Uani 1 1 d . U . . . C12 C 0.4356(4) -0.1451(4) 0.4028(3) 0.0458(14) Uani 1 1 d . U . . . C12A C 0.9326(4) -0.2106(4) 0.3825(3) 0.0510(15) Uani 1 1 d . U . . . C13 C 0.4813(4) -0.0922(4) 0.4448(3) 0.0429(13) Uani 1 1 d . U . . . H13 H 0.4735 -0.0455 0.4448 0.052 Uiso 1 1 calc R . . . . C13A C 0.9186(4) -0.1838(4) 0.4301(3) 0.0497(15) Uani 1 1 d . U . . . H13A H 0.8632 -0.1940 0.4307 0.060 Uiso 1 1 calc R . . . . C14 C 0.4451(4) -0.1394(4) 0.4901(3) 0.0412(13) Uani 1 1 d . U . . . C14A C 0.9269(4) -0.2334(4) 0.4679(3) 0.0486(15) Uani 1 1 d . U . . . C15 C 0.4510(4) 0.2139(4) 0.5195(3) 0.0526(16) Uani 1 1 d . U . . . C15A C 0.6041(4) -0.1940(4) 0.5251(3) 0.0475(15) Uani 1 1 d . U . . . C16 C 0.4862(6) 0.2266(5) 0.5635(4) 0.068(2) Uani 1 1 d . U . . . H16 H 0.4590 0.1931 0.5898 0.082 Uiso 1 1 calc R . . . . C16A C 0.6394(5) -0.1470(5) 0.5653(4) 0.0575(18) Uani 1 1 d . U . . . H16A H 0.6513 -0.1679 0.5927 0.069 Uiso 1 1 calc R . . . . C17 C 0.5614(6) 0.2885(5) 0.5691(5) 0.081(3) Uani 1 1 d . U . . . H17 H 0.5863 0.3001 0.5996 0.098 Uiso 1 1 calc R . . . . C17A C 0.6566(5) -0.0697(5) 0.5644(4) 0.0617(19) Uani 1 1 d . U . . . H17A H 0.6810 -0.0366 0.5913 0.074 Uiso 1 1 calc R . . . . C18 C 0.6015(5) 0.3350(4) 0.5282(4) 0.069(2) Uani 1 1 d . U . . . H18 H 0.6550 0.3755 0.5309 0.083 Uiso 1 1 calc R . . . . C18A C 0.6382(4) -0.0393(4) 0.5235(4) 0.0571(17) Uani 1 1 d . U . . . H18A H 0.6500 0.0140 0.5230 0.068 Uiso 1 1 calc R . . . . C19 C 0.5634(4) 0.3215(4) 0.4849(4) 0.0562(17) Uani 1 1 d . U . . . C19A C 0.6027(4) -0.0877(4) 0.4841(3) 0.0492(15) Uani 1 1 d . U . . . C20 C 0.6007(4) 0.3741(4) 0.4410(4) 0.0559(17) Uani 1 1 d . U . . . H20 H 0.6592 0.4034 0.4451 0.067 Uiso 1 1 calc R . . . . C20A C 0.5741(4) -0.0615(4) 0.4403(3) 0.0491(15) Uani 1 1 d . U . . . H20A H 0.6029 -0.0026 0.4395 0.059 Uiso 1 1 calc R . . . . C21 C 0.5808(4) 0.3237(4) 0.3977(4) 0.0626(19) Uani 1 1 d . U . . . C21A C 0.5935(5) -0.0903(5) 0.3953(3) 0.0566(18) Uani 1 1 d . U . . . C22 C 0.6332(5) 0.3358(5) 0.3600(4) 0.071(2) Uani 1 1 d . U . . . H22 H 0.6866 0.3764 0.3630 0.086 Uiso 1 1 calc R . . . . C22A C 0.6242(6) -0.0446(6) 0.3556(4) 0.069(2) Uani 1 1 d . U . . . H22A H 0.6378 0.0093 0.3563 0.083 Uiso 1 1 calc R . . . . C23 C 0.6099(6) 0.2913(5) 0.3192(5) 0.086(3) Uani 1 1 d . U . . . H23 H 0.6468 0.2996 0.2946 0.103 Uiso 1 1 calc R . . . . C23A C 0.6354(7) -0.0762(7) 0.3148(4) 0.081(3) Uani 1 1 d . U . . . H23A H 0.6563 -0.0441 0.2871 0.098 Uiso 1 1 calc R . . . . C24 C 0.5312(6) 0.2334(5) 0.3144(4) 0.069(2) Uani 1 1 d . U . . . H24 H 0.5132 0.2026 0.2860 0.083 Uiso 1 1 calc R . . . . C24A C 0.6165(6) -0.1555(6) 0.3131(4) 0.070(2) Uani 1 1 d . U . . . H24A H 0.6226 -0.1780 0.2843 0.084 Uiso 1 1 calc R . . . . C25 C 0.4801(5) 0.2216(4) 0.3510(4) 0.0581(18) Uani 1 1 d . U . . . C25A C 0.5889(5) -0.1994(5) 0.3542(4) 0.0575(17) Uani 1 1 d . U . . . C26 C 0.5021(4) 0.2633(4) 0.3923(4) 0.0542(16) Uani 1 1 d . U . . . C26A C 0.5756(4) -0.1698(4) 0.3962(3) 0.0516(16) Uani 1 1 d . U . . . C27 C 0.4452(4) 0.2525(4) 0.4325(3) 0.0471(14) Uani 1 1 d . U . . . H27 H 0.3985 0.1982 0.4301 0.057 Uiso 1 1 calc R . . . . C27A C 0.5415(4) -0.2171(4) 0.4415(3) 0.0457(14) Uani 1 1 d . U . . . H27A H 0.5498 -0.2634 0.4409 0.055 Uiso 1 1 calc R . . . . C28 C 0.4858(4) 0.2597(4) 0.4801(3) 0.0497(15) Uani 1 1 d . U . . . C28A C 0.5862(4) -0.1651(4) 0.4845(3) 0.0451(14) Uani 1 1 d . U . . . C29 C 0.1301(3) -0.0866(4) 0.5226(3) 0.0457(14) Uani 1 1 d . U . . . C29A C 0.5386(4) -0.5329(4) 0.5181(3) 0.0477(15) Uani 1 1 d . U . . . C30 C 0.1135(4) -0.0646(4) 0.5666(3) 0.0533(16) Uani 1 1 d . U . . . H30 H 0.1427 -0.0617 0.5945 0.064 Uiso 1 1 calc R . . . . C30A C 0.4874(5) -0.5489(4) 0.5566(3) 0.0566(18) Uani 1 1 d . U . . . H30A H 0.5058 -0.5204 0.5858 0.068 Uiso 1 1 calc R . . . . C31 C 0.0533(4) -0.0471(4) 0.5688(3) 0.0544(17) Uani 1 1 d . U . . . H31 H 0.0420 -0.0303 0.5982 0.065 Uiso 1 1 calc R . . . . C31A C 0.4105(5) -0.6057(5) 0.5518(4) 0.0579(18) Uani 1 1 d . U . . . H31A H 0.3746 -0.6159 0.5774 0.070 Uiso 1 1 calc R . . . . C32 C 0.0091(4) -0.0541(4) 0.5280(3) 0.0512(16) Uani 1 1 d . U . . . H32 H -0.0329 -0.0432 0.5299 0.061 Uiso 1 1 calc R . . . . C32A C 0.3835(4) -0.6501(4) 0.5086(3) 0.0497(15) Uani 1 1 d . U . . . H32A H 0.3300 -0.6905 0.5054 0.060 Uiso 1 1 calc R . . . . C33 C 0.0264(4) -0.0772(4) 0.4839(3) 0.0468(14) Uani 1 1 d . U . . . C33A C 0.4361(4) -0.6340(4) 0.4710(3) 0.0451(14) Uani 1 1 d . U . . . C34 C -0.0220(4) -0.0905(4) 0.4390(3) 0.0481(15) Uani 1 1 d . U . . . H34 H -0.0535 -0.0634 0.4426 0.058 Uiso 1 1 calc R . . . . C34A C 0.4149(4) -0.6842(4) 0.4272(3) 0.0457(14) Uani 1 1 d . U . . . H34A H 0.3563 -0.7136 0.4236 0.055 Uiso 1 1 calc R . . . . C35 C 0.0338(4) -0.0548(4) 0.3971(3) 0.0520(16) Uani 1 1 d . U . . . C35A C 0.4509(4) -0.6316(4) 0.3833(3) 0.0488(15) Uani 1 1 d . U . . . C36 C 0.0226(4) -0.0129(4) 0.3610(3) 0.0525(16) Uani 1 1 d . U . . . H36 H -0.0180 -0.0001 0.3643 0.063 Uiso 1 1 calc R . . . . C36A C 0.4129(5) -0.6427(5) 0.3399(3) 0.0585(18) Uani 1 1 d . U . . . H36A H 0.3594 -0.6830 0.3366 0.070 Uiso 1 1 calc R . . . . C37 C 0.0690(5) 0.0107(5) 0.3203(4) 0.0618(19) Uani 1 1 d . U . . . H37 H 0.0613 0.0405 0.2962 0.074 Uiso 1 1 calc R . . . . C37A C 0.4532(5) -0.5948(5) 0.3008(4) 0.064(2) Uani 1 1 d . U . . . H37A H 0.4272 -0.6036 0.2708 0.076 Uiso 1 1 calc R . . . . C38 C 0.1283(5) -0.0100(5) 0.3150(4) 0.0586(18) Uani 1 1 d . U . . . H38 H 0.1595 0.0033 0.2867 0.070 Uiso 1 1 calc R . . . . C38A C 0.5290(6) -0.5356(5) 0.3054(4) 0.068(2) Uani 1 1 d . U . . . H38A H 0.5562 -0.5034 0.2786 0.081 Uiso 1 1 calc R . . . . C39 C 0.1391(4) -0.0500(5) 0.3520(3) 0.0526(16) Uani 1 1 d . U . . . C39A C 0.5650(4) -0.5230(4) 0.3480(3) 0.0513(16) Uani 1 1 d . U . . . C40 C 0.0951(4) -0.0720(4) 0.3942(3) 0.0494(15) Uani 1 1 d . U . . . C40A C 0.5294(4) -0.5712(4) 0.3879(3) 0.0521(15) Uani 1 1 d . U . . . C41 C 0.1029(4) -0.1206(4) 0.4329(3) 0.0502(15) Uani 1 1 d . U . . . H41 H 0.1581 -0.1111 0.4325 0.060 Uiso 1 1 calc R . . . . C41A C 0.5712(4) -0.5636(4) 0.4356(3) 0.0468(14) Uani 1 1 d . U . . . H41A H 0.6178 -0.5093 0.4380 0.056 Uiso 1 1 calc R . . . . C42 C 0.0887(4) -0.0934(4) 0.4806(3) 0.0469(14) Uani 1 1 d . U . . . C42A C 0.5137(4) -0.5745(4) 0.4753(3) 0.0459(14) Uani 1 1 d . U . . . C43 C 0.3901(4) -0.0131(4) 0.5265(3) 0.0417(14) Uani 1 1 d . U . . . C43A C 0.7483(4) -0.2838(4) 0.5179(3) 0.0416(14) Uani 1 1 d . U . . . C44 C 0.3560(4) 0.0780(4) 0.5188(3) 0.0431(15) Uani 1 1 d . U . . . C44A C 0.6296(4) -0.2997(4) 0.5241(3) 0.0431(15) Uani 1 1 d . U . . . C45 C 0.2648(4) -0.0476(4) 0.5220(3) 0.0452(16) Uani 1 1 d . U . . . C45A C 0.6456(4) -0.4020(4) 0.5221(3) 0.0434(15) Uani 1 1 d . U . . . C46 C 0.3896(5) -0.0109(4) 0.3554(3) 0.0491(15) Uani 1 1 d . U . . . C46A C 0.7523(4) -0.2627(4) 0.3479(3) 0.0487(16) Uani 1 1 d . U . . . C47 C 0.3733(5) 0.0921(4) 0.3485(3) 0.0498(16) Uani 1 1 d . U . . . C47A C 0.6271(4) -0.2963(4) 0.3517(3) 0.0483(16) Uani 1 1 d . U . . . C48 C 0.2698(5) -0.0286(4) 0.3481(3) 0.0493(16) Uani 1 1 d . U . . . C48A C 0.6604(4) -0.3882(4) 0.3501(3) 0.0501(17) Uani 1 1 d . U . . . O1B O 0.1752(4) 0.3650(4) 0.3851(3) 0.0740(17) Uani 1 1 d . U . . . O2B O 0.1295(3) 0.3238(3) 0.5616(2) 0.0587(14) Uani 1 1 d . U . . . O3B O -0.0881(4) 0.2617(4) 0.3732(3) 0.0767(18) Uani 1 1 d . U . . . O4B O -0.1363(3) 0.2035(3) 0.5479(3) 0.0682(17) Uani 1 1 d . U . . . O5B O 0.0661(4) 0.5217(4) 0.3977(2) 0.0694(16) Uani 1 1 d . U . . . O6B O 0.0084(3) 0.4683(3) 0.5712(2) 0.0539(12) Uani 1 1 d . U . . . N1B N 0.0454(5) 0.3105(5) 0.3788(3) 0.0701(19) Uani 1 1 d . U . . . N2B N -0.0130(5) 0.3909(5) 0.3862(3) 0.072(2) Uani 1 1 d . U . . . N3B N 0.1247(5) 0.4484(5) 0.3922(3) 0.0684(19) Uani 1 1 d . U . . . N4B N -0.0012(4) 0.2611(4) 0.5536(3) 0.0581(17) Uani 1 1 d . U . . . N5B N -0.0691(4) 0.3342(4) 0.5587(3) 0.0554(15) Uani 1 1 d . U . . . N6B N 0.0703(4) 0.3998(4) 0.5658(3) 0.0516(14) Uani 1 1 d . U . . . C1B C 0.2528(6) 0.4279(6) 0.3944(4) 0.068(2) Uani 1 1 d . U . . . C2B C 0.3024(7) 0.4624(7) 0.3565(4) 0.075(2) Uani 1 1 d . U . . . H2B H 0.2847 0.4475 0.3244 0.091 Uiso 1 1 calc R . . . . C3B C 0.3797(7) 0.5200(7) 0.3661(5) 0.080(2) Uani 1 1 d . U . . . H3B H 0.4153 0.5450 0.3402 0.096 Uiso 1 1 calc R . . . . C4B C 0.4050(7) 0.5409(6) 0.4119(4) 0.072(2) Uani 1 1 d . U . . . H4B H 0.4587 0.5788 0.4177 0.086 Uiso 1 1 calc R . . . . C5B C 0.3521(5) 0.5066(5) 0.4517(4) 0.0627(18) Uani 1 1 d . U . . . C6B C 0.3767(5) 0.5311(5) 0.4974(4) 0.0621(18) Uani 1 1 d . U . . . H6B H 0.4286 0.5738 0.5025 0.074 Uiso 1 1 calc R . . . . C7B C 0.3282(5) 0.4954(5) 0.5369(3) 0.0571(16) Uani 1 1 d . U . . . C8B C 0.3517(5) 0.5195(4) 0.5842(3) 0.0561(16) Uani 1 1 d . U . . . H8B H 0.4027 0.5633 0.5900 0.067 Uiso 1 1 calc R . . . . C9B C 0.3040(5) 0.4821(5) 0.6221(4) 0.0605(18) Uani 1 1 d . U . . . H9B H 0.3219 0.4998 0.6538 0.073 Uiso 1 1 calc R . . . . C10B C 0.2279(5) 0.4172(5) 0.6148(4) 0.0592(17) Uani 1 1 d . U . . . H10B H 0.1946 0.3912 0.6414 0.071 Uiso 1 1 calc R . . . . C11B C 0.2028(4) 0.3922(4) 0.5694(3) 0.0538(16) Uani 1 1 d . U . . . C12B C 0.2484(5) 0.4289(4) 0.5289(3) 0.0521(15) Uani 1 1 d . U . . . C13B C 0.2235(5) 0.4063(5) 0.4821(4) 0.0610(17) Uani 1 1 d . U . . . H13B H 0.1718 0.3640 0.4762 0.073 Uiso 1 1 calc R . . . . C14B C 0.2745(6) 0.4457(5) 0.4428(4) 0.0622(18) Uani 1 1 d . U . . . C15B C -0.1000(6) 0.1849(6) 0.3639(4) 0.074(2) Uani 1 1 d . U . . . C16B C -0.0948(8) 0.1631(7) 0.3189(5) 0.091(3) Uani 1 1 d . U . . . H16B H -0.0776 0.2003 0.2934 0.109 Uiso 1 1 calc R . . . . C17B C -0.1150(9) 0.0846(8) 0.3100(5) 0.097(3) Uani 1 1 d . U . . . H17B H -0.1115 0.0684 0.2784 0.117 Uiso 1 1 calc R . . . . C18B C -0.1396(8) 0.0325(7) 0.3466(5) 0.089(3) Uani 1 1 d . U . . . H18B H -0.1569 -0.0212 0.3395 0.107 Uiso 1 1 calc R . . . . C19B C -0.1408(6) 0.0544(6) 0.3955(5) 0.076(2) Uani 1 1 d . U . . . C20B C -0.1598(6) 0.0033(6) 0.4347(5) 0.078(2) Uani 1 1 d . U . . . H20B H -0.1758 -0.0504 0.4289 0.094 Uiso 1 1 calc R . . . . C21B C -0.1563(5) 0.0277(6) 0.4811(5) 0.075(2) Uani 1 1 d . U . . . C22B C -0.1678(5) -0.0203(6) 0.5200(5) 0.080(2) Uani 1 1 d . U . . . H22B H -0.1788 -0.0725 0.5137 0.095 Uiso 1 1 calc R . . . . C23B C -0.1648(5) 0.0009(6) 0.5661(5) 0.081(2) Uani 1 1 d . U . . . H23B H -0.1700 -0.0335 0.5917 0.097 Uiso 1 1 calc R . . . . C24B C -0.1525(6) 0.0829(6) 0.5753(5) 0.081(2) Uani 1 1 d . U . . . H24B H -0.1525 0.1002 0.6071 0.098 Uiso 1 1 calc R . . . . C25B C -0.1420(5) 0.1289(5) 0.5390(5) 0.073(2) Uani 1 1 d . U . . . C26B C -0.1420(5) 0.1070(5) 0.4898(5) 0.072(2) Uani 1 1 d . U . . . C27B C -0.1250(5) 0.1582(5) 0.4517(4) 0.072(2) Uani 1 1 d . U . . . H27B H -0.1152 0.2101 0.4576 0.086 Uiso 1 1 calc R . . . . C28B C -0.1219(6) 0.1347(6) 0.4031(4) 0.073(2) Uani 1 1 d . U . . . C29B C -0.0035(6) 0.5274(6) 0.3931(4) 0.067(2) Uani 1 1 d . U . . . C30B C -0.0196(7) 0.5468(6) 0.3496(4) 0.070(2) Uani 1 1 d . U . . . H30B H 0.0133 0.5546 0.3227 0.085 Uiso 1 1 calc R . . . . C31B C -0.0889(7) 0.5552(6) 0.3457(4) 0.071(2) Uani 1 1 d . U . . . H31B H -0.1018 0.5684 0.3155 0.085 Uiso 1 1 calc R . . . . C32B C -0.1346(6) 0.5448(5) 0.3834(4) 0.069(2) Uani 1 1 d . U . . . H32B H -0.1798 0.5501 0.3792 0.083 Uiso 1 1 calc R . . . . C33B C -0.1183(6) 0.5257(5) 0.4302(4) 0.0622(18) Uani 1 1 d . U . . . C34B C -0.1626(5) 0.5180(5) 0.4705(4) 0.0635(18) Uani 1 1 d . U . . . H34B H -0.2070 0.5250 0.4669 0.076 Uiso 1 1 calc R . . . . C35B C -0.1460(5) 0.5002(4) 0.5167(3) 0.0573(16) Uani 1 1 d . U . . . C36B C -0.1854(5) 0.5002(4) 0.5590(4) 0.0604(17) Uani 1 1 d . U . . . H36B H -0.2295 0.5079 0.5570 0.073 Uiso 1 1 calc R . . . . C37B C -0.1616(6) 0.4896(5) 0.6019(4) 0.066(2) Uani 1 1 d . U . . . H37B H -0.1892 0.4903 0.6297 0.079 Uiso 1 1 calc R . . . . C38B C -0.0970(5) 0.4772(5) 0.6074(4) 0.0604(18) Uani 1 1 d . U . . . H38B H -0.0805 0.4703 0.6382 0.072 Uiso 1 1 calc R . . . . C39B C -0.0594(4) 0.4757(4) 0.5666(3) 0.0519(15) Uani 1 1 d . U . . . C40B C -0.0779(4) 0.4896(4) 0.5199(3) 0.0528(15) Uani 1 1 d . U . . . C41B C -0.0326(6) 0.4971(5) 0.4802(3) 0.0590(17) Uani 1 1 d . U . . . H41B H 0.0106 0.4882 0.4834 0.071 Uiso 1 1 calc R . . . . C42B C -0.0490(6) 0.5175(5) 0.4351(4) 0.0628(18) Uani 1 1 d . U . . . C43B C 0.1136(6) 0.3769(6) 0.3856(3) 0.064(2) Uani 1 1 d . U . . . C44B C -0.0149(6) 0.3221(6) 0.3794(4) 0.066(2) Uani 1 1 d . U . . . C45B C 0.0558(6) 0.4495(5) 0.3916(4) 0.064(2) Uani 1 1 d . U . . . C46B C 0.0639(4) 0.3293(4) 0.5606(3) 0.0532(17) Uani 1 1 d . U . . . C47B C -0.0658(4) 0.2684(5) 0.5533(3) 0.0553(18) Uani 1 1 d . U . . . C48B C 0.0013(4) 0.3967(4) 0.5646(3) 0.0514(16) Uani 1 1 d . U . . . N56_a N 0.2070(7) 0.2304(6) 0.3391(4) 0.092(3) Uani 0.5 1 d . U P A 1 N55_a N 0.2062(5) 0.1642(5) 0.4514(4) 0.074(2) Uani 0.5 1 d . U P A 1 C49_a C 0.1837(7) 0.2064(6) 0.3781(5) 0.079(2) Uani 0.5 1 d . U P A 1 C50_a C 0.1598(6) 0.1833(5) 0.4258(4) 0.0693(19) Uani 0.5 1 d . U P A 1 C54_a C 0.1856(6) 0.1437(6) 0.4969(5) 0.079(2) Uani 0.5 1 d . U P A 1 H54_a H 0.2165 0.1283 0.5153 0.095 Uiso 0.5 1 calc R . P A 1 C53_a C 0.1225(6) 0.1434(5) 0.5192(4) 0.073(2) Uani 0.5 1 d . U P A 1 H53_a H 0.1126 0.1321 0.5525 0.088 Uiso 0.5 1 calc R . P A 1 C52_a C 0.0742(6) 0.1601(6) 0.4914(4) 0.073(2) Uani 0.5 1 d . U P A 1 H52_a H 0.0292 0.1585 0.5053 0.088 Uiso 0.5 1 calc R . P A 1 C51_a C 0.0910(5) 0.1789(6) 0.4438(4) 0.076(2) Uani 0.5 1 d . U P A 1 H51_a H 0.0574 0.1887 0.4239 0.092 Uiso 0.5 1 calc R . P A 1 N56A_b N 0.2070(7) 0.2304(6) 0.3391(4) 0.092(3) Uani 0.5 1 d . U P B 2 N51A_b N 0.0910(5) 0.1789(6) 0.4438(4) 0.076(2) Uani 0.5 1 d . U P B 2 C49A_b C 0.1837(7) 0.2064(6) 0.3781(5) 0.079(2) Uani 0.5 1 d . U P B 2 C50A_b C 0.1598(6) 0.1833(5) 0.4258(4) 0.0693(19) Uani 0.5 1 d . U P B 2 C55A_b C 0.2062(5) 0.1642(5) 0.4514(4) 0.074(2) Uani 0.5 1 d . U P B 2 H55A_b H 0.2511 0.1654 0.4377 0.089 Uiso 0.5 1 calc R . P B 2 C54A_b C 0.1856(6) 0.1437(6) 0.4969(5) 0.079(2) Uani 0.5 1 d . U P B 2 H54A_b H 0.2165 0.1283 0.5153 0.095 Uiso 0.5 1 calc R . P B 2 C53A_b C 0.1225(6) 0.1434(5) 0.5192(4) 0.073(2) Uani 0.5 1 d . U P B 2 H53A_b H 0.1126 0.1321 0.5525 0.088 Uiso 0.5 1 calc R . P B 2 C52A_b C 0.0742(6) 0.1601(6) 0.4914(4) 0.073(2) Uani 0.5 1 d . U P B 2 H52A_b H 0.0292 0.1585 0.5053 0.088 Uiso 0.5 1 calc R . P B 2 N72_a N 0.2480(15) 0.8400(15) 0.4312(8) 0.191(8) Uiso 0.5 1 d . U P C 1 N71_a N 0.1920(7) 0.7030(7) 0.5208(4) 0.081(3) Uiso 0.5 1 d . U P C 1 C65_a C 0.2227(12) 0.7649(12) 0.4471(7) 0.127(5) Uiso 0.5 1 d . U P C 1 C66_a C 0.2157(8) 0.7086(8) 0.4769(4) 0.083(3) Uiso 0.5 1 d . U P C 1 C70_a C 0.1806(7) 0.6418(7) 0.5471(4) 0.074(2) Uiso 0.5 1 d . U P C 1 H70_a H 0.1652 0.6383 0.5798 0.088 Uiso 0.5 1 calc R . P C 1 C69_a C 0.1911(7) 0.5839(7) 0.5275(4) 0.082(3) Uiso 0.5 1 d . U P C 1 H69_a H 0.1817 0.5395 0.5461 0.099 Uiso 0.5 1 calc R . P C 1 C68_a C 0.2139(8) 0.5899(8) 0.4829(5) 0.088(3) Uiso 0.5 1 d . U P C 1 H68_a H 0.2208 0.5488 0.4701 0.105 Uiso 0.5 1 calc R . P C 1 C67_a C 0.2285(7) 0.6509(7) 0.4538(4) 0.093(3) Uiso 0.5 1 d . U P C 1 H67_a H 0.2454 0.6549 0.4214 0.111 Uiso 0.5 1 calc R . P C 1 N72A_b N 0.2480(15) 0.8400(15) 0.4312(8) 0.191(8) Uiso 0.5 1 d . U P D 2 N67A_b N 0.2285(7) 0.6509(7) 0.4538(4) 0.093(3) Uiso 0.5 1 d . U P D 2 C65A_b C 0.2227(12) 0.7649(12) 0.4471(7) 0.127(5) Uiso 0.5 1 d . U P D 2 C66A_b C 0.2157(8) 0.7086(8) 0.4769(4) 0.083(3) Uiso 0.5 1 d . U P D 2 C71A_b C 0.1920(7) 0.7030(7) 0.5208(4) 0.081(3) Uiso 0.5 1 d . U P D 2 H71A_b H 0.1827 0.7423 0.5340 0.097 Uiso 0.5 1 calc R . P D 2 C70A_b C 0.1806(7) 0.6418(7) 0.5471(4) 0.074(2) Uiso 0.5 1 d . U P D 2 H70A_b H 0.1652 0.6383 0.5798 0.088 Uiso 0.5 1 calc R . P D 2 C69A_b C 0.1911(7) 0.5839(7) 0.5275(4) 0.082(3) Uiso 0.5 1 d . U P D 2 H69A_b H 0.1817 0.5395 0.5461 0.099 Uiso 0.5 1 calc R . P D 2 C68A_b C 0.2139(8) 0.5899(8) 0.4829(5) 0.088(3) Uiso 0.5 1 d . U P D 2 H68A_b H 0.2208 0.5488 0.4701 0.105 Uiso 0.5 1 calc R . P D 2 N64_a N 0.8162(9) 0.3325(9) 0.3170(5) 0.119(4) Uiso 0.5 1 d . U P E 1 N63_a N 0.7829(10) 0.3005(10) 0.4424(6) 0.124(5) Uiso 0.5 1 d . U P E 1 C57_a C 0.7902(8) 0.3048(8) 0.3519(5) 0.091(3) Uiso 0.5 1 d . U P E 1 C58_a C 0.7512(8) 0.2689(8) 0.3971(5) 0.090(3) Uiso 0.5 1 d . U P E 1 C62_a C 0.7438(11) 0.2688(11) 0.4817(6) 0.113(5) Uiso 0.5 1 d . U P E 1 H62_a H 0.7667 0.2922 0.5117 0.135 Uiso 0.5 1 calc R . P E 1 C61_a C 0.6649(13) 0.1976(13) 0.4810(8) 0.138(6) Uiso 0.5 1 d . U P E 1 H61_a H 0.6353 0.1733 0.5092 0.165 Uiso 0.5 1 calc R . P E 1 C60_a C 0.6382(13) 0.1698(12) 0.4349(7) 0.130(6) Uiso 0.5 1 d . U P E 1 H60_a H 0.5873 0.1248 0.4315 0.156 Uiso 0.5 1 calc R . P E 1 C59_a C 0.6818(8) 0.2040(8) 0.3936(4) 0.096(3) Uiso 0.5 1 d . U P E 1 H59_a H 0.6618 0.1809 0.3631 0.115 Uiso 0.5 1 calc R . P E 1 N64A_b N 0.8162(9) 0.3325(9) 0.3170(5) 0.119(4) Uiso 0.5 1 d . U P F 2 N59A_b N 0.6818(8) 0.2040(8) 0.3936(4) 0.096(3) Uiso 0.5 1 d . U P F 2 C57A_b C 0.7902(8) 0.3048(8) 0.3519(5) 0.091(3) Uiso 0.5 1 d . U P F 2 C58A_b C 0.7512(8) 0.2689(8) 0.3971(5) 0.090(3) Uiso 0.5 1 d . U P F 2 C63A_b C 0.7829(10) 0.3005(10) 0.4424(6) 0.124(5) Uiso 0.5 1 d . U P F 2 H63A_b H 0.8339 0.3459 0.4444 0.149 Uiso 0.5 1 calc R . P F 2 C62A_b C 0.7438(11) 0.2688(11) 0.4817(6) 0.113(5) Uiso 0.5 1 d . U P F 2 H62A_b H 0.7667 0.2922 0.5117 0.135 Uiso 0.5 1 calc R . P F 2 C61A_b C 0.6649(13) 0.1976(13) 0.4810(8) 0.138(6) Uiso 0.5 1 d . U P F 2 H61A_b H 0.6353 0.1733 0.5092 0.165 Uiso 0.5 1 calc R . P F 2 C60A_b C 0.6382(13) 0.1698(12) 0.4349(7) 0.130(6) Uiso 0.5 1 d . U P F 2 H60A_b H 0.5873 0.1248 0.4315 0.156 Uiso 0.5 1 calc R . P F 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0213(18) 0.0240(19) 0.082(3) -0.0046(18) -0.0022(18) 0.0140(15) O1A 0.0206(19) 0.0225(19) 0.098(4) -0.004(2) -0.001(2) 0.0037(16) O2 0.041(2) 0.038(2) 0.075(3) 0.011(2) 0.007(2) 0.024(2) O2A 0.030(2) 0.031(2) 0.096(4) -0.001(2) 0.000(2) 0.0139(18) O3 0.027(2) 0.0163(18) 0.104(4) 0.0034(19) -0.001(2) 0.0098(16) O3A 0.028(2) 0.028(2) 0.092(4) 0.003(2) 0.004(2) 0.0157(18) O4 0.044(3) 0.040(2) 0.095(4) -0.001(2) -0.001(2) 0.026(2) O4A 0.038(2) 0.051(3) 0.082(4) 0.006(2) 0.012(2) 0.031(2) O5 0.0186(19) 0.0227(19) 0.110(4) 0.002(2) -0.002(2) 0.0082(16) O5A 0.030(2) 0.0165(18) 0.100(4) 0.000(2) -0.003(2) 0.0064(16) O6 0.034(2) 0.041(3) 0.096(4) -0.011(2) 0.002(2) 0.023(2) O6A 0.033(2) 0.030(2) 0.103(4) 0.009(2) 0.008(2) 0.0150(19) N1 0.020(2) 0.022(2) 0.092(4) 0.001(2) -0.001(2) 0.0092(18) N1A 0.025(2) 0.026(2) 0.080(4) -0.002(2) 0.006(2) 0.0078(19) N2 0.025(2) 0.024(2) 0.089(4) 0.002(2) -0.002(2) 0.0127(19) N2A 0.031(3) 0.026(2) 0.086(4) 0.004(2) 0.002(3) 0.012(2) N3 0.019(2) 0.023(2) 0.098(5) 0.001(2) -0.003(2) 0.0095(18) N3A 0.031(3) 0.028(2) 0.072(4) -0.002(2) -0.004(2) 0.013(2) N4 0.041(3) 0.036(3) 0.071(4) 0.005(2) 0.004(3) 0.021(2) N4A 0.034(3) 0.039(3) 0.074(4) -0.001(3) 0.003(2) 0.021(2) N5 0.043(3) 0.040(3) 0.084(5) -0.004(3) -0.002(3) 0.025(2) N5A 0.035(3) 0.040(3) 0.085(5) 0.007(3) 0.010(3) 0.022(2) N6 0.039(3) 0.042(3) 0.072(4) 0.001(3) 0.006(2) 0.024(2) N6A 0.030(3) 0.036(3) 0.083(4) 0.005(3) 0.005(2) 0.017(2) C1 0.027(3) 0.025(3) 0.078(4) -0.003(2) -0.002(2) 0.018(2) C1A 0.026(3) 0.023(3) 0.095(5) -0.007(3) -0.009(3) 0.009(2) C2 0.039(3) 0.035(3) 0.074(4) -0.002(3) -0.001(3) 0.022(3) C2A 0.039(3) 0.032(3) 0.090(5) -0.005(3) -0.012(3) 0.013(3) C3 0.041(3) 0.035(3) 0.075(4) 0.006(3) 0.006(3) 0.021(3) C3A 0.045(4) 0.043(4) 0.092(5) -0.003(4) -0.013(3) 0.018(3) C4 0.035(3) 0.027(3) 0.073(4) 0.004(3) 0.003(3) 0.017(2) C4A 0.028(3) 0.028(3) 0.104(5) -0.004(3) -0.012(3) 0.010(2) C5 0.025(3) 0.024(3) 0.075(4) -0.001(2) 0.001(2) 0.012(2) C5A 0.028(3) 0.026(3) 0.103(5) -0.006(3) -0.005(3) 0.013(2) C6 0.033(3) 0.028(3) 0.072(4) 0.001(2) 0.005(2) 0.019(2) C6A 0.034(3) 0.036(3) 0.102(5) -0.006(3) 0.000(3) 0.023(3) C7 0.032(3) 0.036(3) 0.067(4) 0.000(2) 0.001(3) 0.021(2) C7A 0.031(3) 0.038(3) 0.098(5) -0.011(3) 0.000(3) 0.018(3) C8 0.044(3) 0.045(3) 0.069(4) -0.004(3) 0.001(3) 0.031(3) C8A 0.038(4) 0.047(4) 0.105(5) -0.003(4) 0.006(3) 0.024(3) C9 0.057(4) 0.057(4) 0.069(4) -0.004(3) -0.002(3) 0.039(4) C9A 0.054(4) 0.048(4) 0.097(5) -0.019(4) -0.002(4) 0.028(4) C10 0.053(4) 0.052(4) 0.068(4) 0.001(3) -0.002(3) 0.033(3) C10A 0.045(4) 0.041(4) 0.092(5) -0.007(3) -0.004(3) 0.020(3) C11 0.044(3) 0.046(3) 0.069(4) 0.003(3) 0.008(3) 0.029(3) C11A 0.029(3) 0.034(3) 0.091(4) -0.006(3) 0.002(3) 0.013(3) C12 0.037(3) 0.039(3) 0.070(4) 0.004(3) 0.006(3) 0.025(3) C12A 0.027(3) 0.033(3) 0.090(4) -0.003(3) 0.002(3) 0.013(3) C13 0.031(3) 0.025(3) 0.074(4) 0.003(2) 0.006(2) 0.015(2) C13A 0.027(3) 0.034(3) 0.089(4) -0.004(3) 0.001(3) 0.016(2) C14 0.031(3) 0.026(3) 0.068(4) -0.001(2) -0.004(2) 0.014(2) C14A 0.024(3) 0.026(3) 0.095(4) -0.004(3) -0.004(3) 0.012(2) C15 0.030(3) 0.019(3) 0.103(5) 0.003(3) -0.007(3) 0.008(2) C15A 0.029(3) 0.027(3) 0.090(4) -0.001(3) 0.003(3) 0.016(2) C16 0.055(4) 0.027(3) 0.111(6) 0.005(3) -0.014(4) 0.012(3) C16A 0.041(4) 0.043(3) 0.097(5) -0.011(3) -0.011(3) 0.028(3) C17 0.056(5) 0.038(4) 0.125(7) 0.012(4) -0.033(4) 0.005(4) C17A 0.040(4) 0.046(4) 0.106(6) -0.016(4) -0.012(4) 0.026(3) C18 0.041(4) 0.029(3) 0.130(6) 0.007(4) -0.018(4) 0.011(3) C18A 0.030(3) 0.035(3) 0.108(5) -0.010(3) -0.004(3) 0.017(3) C19 0.024(3) 0.027(3) 0.117(5) 0.000(3) -0.003(3) 0.012(2) C19A 0.029(3) 0.032(3) 0.090(4) 0.003(3) 0.002(3) 0.018(2) C20 0.024(3) 0.024(3) 0.119(5) 0.003(3) -0.003(3) 0.011(2) C20A 0.035(3) 0.027(3) 0.089(4) 0.011(3) 0.013(3) 0.018(2) C21 0.030(3) 0.027(3) 0.127(5) -0.003(3) 0.011(3) 0.011(3) C21A 0.049(4) 0.043(3) 0.086(4) 0.017(3) 0.021(3) 0.030(3) C22 0.038(4) 0.032(3) 0.137(6) 0.004(4) 0.025(4) 0.013(3) C22A 0.065(5) 0.055(4) 0.100(5) 0.029(4) 0.032(4) 0.039(4) C23 0.058(5) 0.039(4) 0.144(8) -0.007(5) 0.033(5) 0.011(4) C23A 0.095(7) 0.090(6) 0.087(5) 0.035(5) 0.035(5) 0.067(6) C24 0.058(4) 0.038(4) 0.108(6) 0.003(4) 0.017(4) 0.022(3) C24A 0.071(5) 0.075(5) 0.089(5) 0.021(4) 0.027(4) 0.055(5) C25 0.041(3) 0.032(3) 0.104(5) 0.002(3) 0.008(3) 0.020(3) C25A 0.039(3) 0.056(4) 0.090(5) 0.011(3) 0.012(3) 0.033(3) C26 0.028(3) 0.030(3) 0.104(5) 0.002(3) 0.008(3) 0.014(2) C26A 0.038(3) 0.041(3) 0.086(4) 0.009(3) 0.011(3) 0.027(3) C27 0.028(3) 0.023(3) 0.090(4) -0.002(3) -0.002(3) 0.013(2) C27A 0.030(3) 0.030(3) 0.082(4) 0.003(3) 0.006(3) 0.018(2) C28 0.025(3) 0.024(3) 0.098(4) -0.001(3) -0.001(3) 0.010(2) C28A 0.024(3) 0.025(3) 0.086(4) 0.001(2) 0.007(3) 0.013(2) C29 0.019(2) 0.026(3) 0.091(4) 0.000(3) 0.001(2) 0.010(2) C29A 0.029(3) 0.019(2) 0.089(4) 0.001(3) -0.003(3) 0.007(2) C30 0.032(3) 0.036(3) 0.087(5) -0.001(3) 0.000(3) 0.014(3) C30A 0.050(4) 0.029(3) 0.078(5) 0.007(3) 0.006(3) 0.010(3) C31 0.035(3) 0.040(4) 0.087(5) -0.001(3) 0.004(3) 0.018(3) C31A 0.045(4) 0.037(3) 0.085(5) 0.005(3) 0.007(3) 0.016(3) C32 0.026(3) 0.032(3) 0.096(5) -0.007(3) 0.001(3) 0.015(3) C32A 0.036(3) 0.028(3) 0.084(4) 0.006(3) 0.005(3) 0.015(3) C33 0.021(3) 0.026(3) 0.094(4) -0.004(3) -0.001(3) 0.012(2) C33A 0.027(3) 0.025(3) 0.083(4) 0.000(3) 0.002(3) 0.014(2) C34 0.026(3) 0.030(3) 0.092(4) -0.005(3) -0.002(3) 0.017(2) C34A 0.028(3) 0.034(3) 0.076(4) 0.000(3) -0.002(3) 0.016(2) C35 0.025(3) 0.037(3) 0.096(5) -0.002(3) 0.001(3) 0.017(3) C35A 0.028(3) 0.034(3) 0.081(4) -0.001(3) 0.003(3) 0.013(2) C36 0.034(3) 0.034(3) 0.091(5) -0.006(3) -0.009(3) 0.018(3) C36A 0.041(4) 0.052(4) 0.087(5) 0.002(3) -0.006(3) 0.026(3) C37 0.039(4) 0.050(4) 0.102(6) 0.002(4) 0.000(3) 0.027(3) C37A 0.052(4) 0.054(4) 0.083(5) 0.002(4) -0.008(3) 0.025(3) C38 0.042(4) 0.046(4) 0.089(5) 0.001(3) 0.003(3) 0.023(3) C38A 0.055(4) 0.051(4) 0.098(5) 0.006(4) 0.000(4) 0.026(3) C39 0.036(3) 0.043(3) 0.084(4) -0.011(3) -0.001(3) 0.024(3) C39A 0.027(3) 0.032(3) 0.094(5) 0.007(3) 0.007(3) 0.014(2) C40 0.029(3) 0.035(3) 0.090(4) -0.004(3) -0.001(3) 0.019(3) C40A 0.033(3) 0.035(3) 0.085(4) 0.000(3) 0.004(3) 0.014(3) C41 0.028(3) 0.040(3) 0.088(4) -0.007(3) -0.003(3) 0.020(3) C41A 0.024(3) 0.020(3) 0.091(4) 0.003(3) 0.002(3) 0.007(2) C42 0.024(3) 0.030(3) 0.090(4) -0.002(3) 0.002(3) 0.016(2) C42A 0.031(3) 0.025(3) 0.080(4) 0.002(3) 0.001(3) 0.013(2) C43 0.024(3) 0.027(3) 0.077(5) 0.000(3) -0.002(2) 0.015(2) C43A 0.024(3) 0.026(3) 0.071(4) -0.002(2) -0.001(2) 0.010(2) C44 0.027(3) 0.022(3) 0.083(5) 0.002(2) 0.000(3) 0.014(2) C44A 0.025(3) 0.025(3) 0.079(5) 0.000(3) 0.001(3) 0.012(2) C45 0.022(3) 0.022(3) 0.088(5) 0.002(3) 0.000(3) 0.008(2) C45A 0.026(3) 0.021(3) 0.078(5) 0.000(2) -0.003(3) 0.008(2) C46 0.048(3) 0.043(3) 0.064(4) 0.005(3) 0.006(3) 0.028(3) C46A 0.032(3) 0.039(3) 0.075(5) 0.004(3) 0.001(3) 0.019(3) C47 0.045(3) 0.038(3) 0.074(5) -0.001(3) 0.001(3) 0.026(3) C47A 0.038(3) 0.041(3) 0.070(5) 0.002(3) 0.002(3) 0.023(3) C48 0.043(3) 0.038(3) 0.067(5) -0.002(3) 0.001(3) 0.021(3) C48A 0.029(3) 0.032(3) 0.088(5) 0.006(3) 0.010(3) 0.014(2) O1B 0.076(4) 0.077(4) 0.089(4) -0.010(3) -0.003(3) 0.053(3) O2B 0.036(2) 0.038(2) 0.101(4) 0.007(2) 0.002(2) 0.017(2) O3B 0.069(4) 0.058(3) 0.113(5) -0.012(3) -0.019(3) 0.040(3) O4B 0.037(3) 0.042(3) 0.123(5) -0.006(3) -0.009(3) 0.018(2) O5B 0.074(4) 0.063(3) 0.089(4) -0.007(3) -0.002(3) 0.048(3) O6B 0.042(2) 0.040(2) 0.078(3) -0.003(2) -0.002(2) 0.019(2) N1B 0.067(4) 0.067(4) 0.088(5) -0.012(4) -0.009(4) 0.043(3) N2B 0.075(4) 0.059(4) 0.096(6) -0.010(4) -0.010(4) 0.043(3) N3B 0.070(4) 0.073(4) 0.079(5) -0.013(4) -0.007(4) 0.049(4) N4B 0.035(3) 0.037(3) 0.100(5) 0.000(3) 0.000(3) 0.017(2) N5B 0.040(3) 0.041(3) 0.086(5) 0.002(3) -0.006(3) 0.020(2) N6B 0.041(3) 0.040(3) 0.074(4) 0.002(3) -0.002(3) 0.020(2) C1B 0.068(4) 0.063(5) 0.088(5) -0.006(4) -0.006(3) 0.043(4) C2B 0.092(6) 0.075(5) 0.078(5) -0.003(4) 0.005(4) 0.055(5) C3B 0.089(6) 0.071(6) 0.098(6) 0.006(4) 0.016(5) 0.054(5) C4B 0.069(5) 0.060(5) 0.095(5) 0.012(4) 0.015(4) 0.039(4) C5B 0.060(4) 0.052(4) 0.091(4) 0.010(3) 0.006(3) 0.039(3) C6B 0.052(4) 0.044(4) 0.090(4) 0.008(3) 0.011(3) 0.024(3) C7B 0.047(4) 0.042(3) 0.090(4) 0.008(3) 0.008(3) 0.027(3) C8B 0.040(3) 0.035(3) 0.093(4) -0.001(3) -0.006(3) 0.018(3) C9B 0.052(4) 0.049(4) 0.084(5) 0.001(3) -0.003(3) 0.027(3) C10B 0.053(4) 0.047(4) 0.087(5) 0.008(3) 0.004(3) 0.033(3) C11B 0.039(3) 0.041(3) 0.086(4) 0.009(3) 0.004(3) 0.024(3) C12B 0.045(3) 0.037(3) 0.082(4) 0.002(3) 0.003(3) 0.026(3) C13B 0.056(4) 0.049(4) 0.088(4) -0.001(3) -0.001(3) 0.034(3) C14B 0.068(4) 0.054(4) 0.079(4) 0.003(3) 0.006(3) 0.042(4) C15B 0.063(5) 0.056(4) 0.110(5) -0.023(4) -0.026(4) 0.035(4) C16B 0.108(9) 0.075(6) 0.109(6) -0.024(5) -0.025(6) 0.061(6) C17B 0.126(10) 0.082(6) 0.114(7) -0.032(5) -0.036(6) 0.074(7) C18B 0.092(7) 0.073(6) 0.124(6) -0.032(4) -0.034(5) 0.058(6) C19B 0.056(5) 0.057(4) 0.127(6) -0.014(4) -0.017(4) 0.037(4) C20B 0.053(5) 0.048(4) 0.135(6) -0.018(4) -0.024(4) 0.027(4) C21B 0.036(4) 0.052(4) 0.136(6) -0.005(4) -0.010(4) 0.020(3) C22B 0.039(4) 0.051(4) 0.140(6) 0.000(4) -0.006(4) 0.016(4) C23B 0.034(4) 0.057(5) 0.141(7) 0.004(5) -0.002(5) 0.015(4) C24B 0.044(4) 0.057(5) 0.134(7) 0.008(4) -0.001(5) 0.019(4) C25B 0.034(4) 0.044(4) 0.134(6) 0.001(4) -0.004(4) 0.013(3) C26B 0.035(4) 0.049(4) 0.130(5) -0.009(4) -0.006(4) 0.019(3) C27B 0.044(4) 0.047(4) 0.126(5) -0.018(4) -0.016(4) 0.023(3) C28B 0.053(4) 0.056(4) 0.116(5) -0.016(4) -0.014(4) 0.031(4) C29B 0.071(5) 0.064(5) 0.081(5) -0.005(4) -0.007(4) 0.045(4) C30B 0.080(6) 0.061(5) 0.081(5) -0.005(4) -0.005(4) 0.043(5) C31B 0.077(6) 0.058(5) 0.087(5) -0.001(4) -0.014(4) 0.041(5) C32B 0.064(5) 0.050(4) 0.097(5) -0.001(4) -0.013(4) 0.031(4) C33B 0.067(5) 0.038(4) 0.087(4) -0.008(3) -0.011(3) 0.031(4) C34B 0.055(4) 0.037(4) 0.103(5) -0.004(3) -0.013(3) 0.026(3) C35B 0.048(4) 0.031(3) 0.091(4) -0.001(3) -0.009(3) 0.018(3) C36B 0.037(3) 0.033(3) 0.108(5) 0.000(3) 0.004(3) 0.015(3) C37B 0.055(4) 0.044(4) 0.098(5) 0.004(4) 0.012(4) 0.022(3) C38B 0.049(4) 0.043(4) 0.087(5) 0.000(3) 0.007(3) 0.021(3) C39B 0.038(3) 0.032(3) 0.084(4) -0.003(3) -0.005(3) 0.016(3) C40B 0.042(3) 0.029(3) 0.088(4) -0.005(3) -0.005(3) 0.017(3) C41B 0.067(5) 0.043(4) 0.076(4) -0.006(3) -0.006(3) 0.035(4) C42B 0.070(5) 0.043(4) 0.082(4) -0.006(3) -0.010(3) 0.033(4) C43B 0.066(4) 0.061(4) 0.076(5) -0.014(4) -0.012(4) 0.041(4) C44B 0.068(4) 0.059(4) 0.087(6) -0.017(4) -0.019(4) 0.044(3) C45B 0.069(4) 0.056(4) 0.076(5) -0.008(4) -0.009(4) 0.039(4) C46B 0.039(3) 0.037(3) 0.083(5) 0.008(3) 0.003(3) 0.018(3) C47B 0.036(3) 0.039(3) 0.089(6) 0.001(3) -0.001(3) 0.018(3) C48B 0.041(3) 0.035(3) 0.077(5) 0.001(3) -0.001(3) 0.018(3) N56_a 0.087(6) 0.074(6) 0.109(5) -0.003(4) 0.005(5) 0.037(5) N55_a 0.049(4) 0.057(4) 0.120(5) 0.003(4) 0.003(3) 0.028(3) C49_a 0.067(6) 0.064(5) 0.111(5) -0.001(4) 0.006(4) 0.038(5) C50_a 0.053(4) 0.048(4) 0.108(5) -0.006(4) 0.000(3) 0.027(3) C54_a 0.053(4) 0.063(5) 0.120(6) 0.014(5) 0.004(4) 0.028(4) C53_a 0.052(4) 0.046(4) 0.115(6) -0.001(4) 0.000(4) 0.019(4) C52_a 0.052(4) 0.059(5) 0.109(5) -0.001(4) 0.002(4) 0.027(4) C51_a 0.055(4) 0.068(5) 0.110(5) -0.003(4) -0.001(4) 0.033(4) N56A_b 0.087(6) 0.074(6) 0.109(5) -0.003(4) 0.005(5) 0.037(5) N51A_b 0.055(4) 0.068(5) 0.110(5) -0.003(4) -0.001(4) 0.033(4) C49A_b 0.067(6) 0.064(5) 0.111(5) -0.001(4) 0.006(4) 0.038(5) C50A_b 0.053(4) 0.048(4) 0.108(5) -0.006(4) 0.000(3) 0.027(3) C55A_b 0.049(4) 0.057(4) 0.120(5) 0.003(4) 0.003(3) 0.028(3) C54A_b 0.053(4) 0.063(5) 0.120(6) 0.014(5) 0.004(4) 0.028(4) C53A_b 0.052(4) 0.046(4) 0.115(6) -0.001(4) 0.000(4) 0.019(4) C52A_b 0.052(4) 0.059(5) 0.109(5) -0.001(4) 0.002(4) 0.027(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C43 O1 C1 118.0(5) . . C43A O1A C1A 120.2(5) . . C46 O2 C11 121.3(6) . . C46A O2A C11A 117.7(5) . . C44 O3 C15 117.2(5) . . C44A O3A C15A 118.6(5) . . C47 O4 C25 118.6(6) . . C47A O4A C25A 117.2(6) . . C45 O5 C29 116.7(5) . . C45A O5A C29A 117.5(5) . . C48 O6 C39 119.5(6) . . C48A O6A C39A 116.2(5) . . C44 N1 C43 112.5(5) . . C44A N1A C43A 111.3(6) . . C45 N2 C44 112.3(5) . . C45A N2A C44A 111.6(6) . . C43 N3 C45 111.8(5) . . C43A N3A C45A 111.3(6) . . C47 N4 C46 112.4(6) . . C47A N4A C46A 112.9(6) . . C47 N5 C48 112.7(6) . . C48A N5A C47A 112.7(6) . . C46 N6 C48 113.0(6) . . C46A N6A C48A 111.8(6) . . C2 C1 O1 119.7(6) . . C2 C1 C14 122.8(6) . . C14 C1 O1 117.5(6) . . O1A C1A C2A 121.5(8) . . C14A C1A O1A 117.3(7) . . C14A C1A C2A 121.0(7) . . C1 C2 C3 118.8(7) . . C3A C2A C1A 118.0(9) . . C2 C3 C4 120.5(7) . . C2A C3A C4A 122.4(8) . . C3 C4 C5 119.8(6) . . C5A C4A C3A 119.1(7) . . C4 C5 C6 122.6(6) . . C14 C5 C4 120.0(7) . . C14 C5 C6 117.3(6) . . C4A C5A C6A 123.1(7) . . C4A C5A C14A 121.0(8) . . C14A C5A C6A 115.9(7) . . C5 C6 C27A 111.3(6) . . C7 C6 C5 108.0(5) . . C7 C6 C27A 110.3(6) . . C5A C6A C7A 109.3(6) . . C5A C6A C41 110.8(7) . 1_655 C7A C6A C41 110.7(7) . 1_655 C8 C7 C6 121.9(6) . . C8 C7 C12 120.8(7) . . C12 C7 C6 117.2(6) . . C8A C7A C6A 123.8(7) . . C12A C7A C6A 116.7(7) . . C12A C7A C8A 119.4(8) . . C7 C8 C9 118.0(7) . . C9A C8A C7A 120.0(7) . . C10 C9 C8 121.9(8) . . C10A C9A C8A 120.5(9) . . C9 C10 C11 119.4(8) . . C11A C10A C9A 118.3(9) . . C10 C11 O2 122.1(7) . . C10 C11 C12 120.5(7) . . C12 C11 O2 117.2(7) . . C10A C11A O2A 118.5(8) . . C10A C11A C12A 123.5(7) . . C12A C11A O2A 117.7(7) . . C7 C12 C13 117.9(6) . . C11 C12 C7 119.5(7) . . C11 C12 C13 122.4(6) . . C7A C12A C13A 118.1(7) . . C11A C12A C7A 118.1(8) . . C11A C12A C13A 123.8(6) . . C12 C13 C20A 111.4(6) . . C14 C13 C12 106.8(5) . . C14 C13 C20A 112.9(6) . . C12A C13A C34 112.1(6) . 1_655 C14A C13A C12A 107.2(6) . . C14A C13A C34 111.9(6) . 1_655 C1 C14 C5 118.1(7) . . C1 C14 C13 123.9(6) . . C5 C14 C13 117.9(6) . . C1A C14A C5A 118.3(7) . . C1A C14A C13A 122.4(6) . . C5A C14A C13A 119.0(7) . . C16 C15 O3 117.6(8) . . C16 C15 C28 124.1(7) . . C28 C15 O3 118.1(7) . . C16A C15A O3A 120.9(7) . . C28A C15A O3A 116.8(7) . . C28A C15A C16A 121.9(6) . . C15 C16 C17 119.0(9) . . C17A C16A C15A 118.7(8) . . C16 C17 C18 118.7(10) . . C16A C17A C18A 120.3(8) . . C19 C18 C17 120.4(7) . . C19A C18A C17A 119.7(7) . . C18 C19 C20 122.8(7) . . C18 C19 C28 120.2(8) . . C28 C19 C20 116.9(8) . . C18A C19A C20A 122.8(6) . . C28A C19A C18A 120.4(8) . . C28A C19A C20A 116.6(7) . . C19 C20 C41A 110.9(6) . 1_565 C21 C20 C19 109.0(6) . . C21 C20 C41A 110.9(7) . 1_565 C19A C20A C13 110.3(6) . . C21A C20A C13 112.1(7) . . C21A C20A C19A 109.6(6) . . C22 C21 C20 124.7(7) . . C22 C21 C26 117.6(9) . . C26 C21 C20 117.4(8) . . C22A C21A C20A 122.9(7) . . C22A C21A C26A 121.7(8) . . C26A C21A C20A 115.4(7) . . C23 C22 C21 122.2(8) . . C21A C22A C23A 119.8(9) . . C22 C23 C24 118.7(9) . . C22A C23A C24A 121.1(9) . . C25 C24 C23 119.2(10) . . C25A C24A C23A 118.0(9) . . C24 C25 O4 120.1(9) . . C26 C25 O4 116.4(7) . . C26 C25 C24 123.2(8) . . C24A C25A O4A 120.4(8) . . C24A C25A C26A 122.7(8) . . C26A C25A O4A 116.8(7) . . C21 C26 C27 117.2(8) . . C25 C26 C21 119.0(8) . . C25 C26 C27 123.7(7) . . C21A C26A C27A 118.7(7) . . C25A C26A C21A 116.7(7) . . C25A C26A C27A 124.5(7) . . C26 C27 C34A 110.3(6) . 1_565 C28 C27 C26 108.5(6) . . C28 C27 C34A 112.5(6) . 1_565 C26A C27A C6 112.3(6) . . C26A C27A C28A 108.4(6) . . C28A C27A C6 110.3(6) . . C15 C28 C19 117.4(8) . . C15 C28 C27 125.1(6) . . C19 C28 C27 117.3(7) . . C15A C28A C27A 122.9(6) . . C19A C28A C15A 119.1(7) . . C19A C28A C27A 117.7(7) . . C30 C29 O5 117.6(7) . . C30 C29 C42 123.6(6) . . C42 C29 O5 118.7(7) . . C30A C29A O5A 121.2(7) . . C42A C29A O5A 116.6(7) . . C42A C29A C30A 121.8(6) . . C31 C30 C29 118.4(8) . . C31A C30A C29A 119.2(8) . . C30 C31 C32 120.3(8) . . C30A C31A C32A 120.3(8) . . C31 C32 C33 120.3(6) . . C33A C32A C31A 119.4(7) . . C32 C33 C34 123.1(6) . . C32 C33 C42 120.3(7) . . C42 C33 C34 116.5(7) . . C32A C33A C34A 122.4(6) . . C42A C33A C32A 120.4(7) . . C42A C33A C34A 116.9(6) . . C33 C34 C13A 110.9(6) . 1_455 C35 C34 C13A 110.3(6) . 1_455 C35 C34 C33 108.2(6) . . C33A C34A C27 109.8(6) . 1_545 C33A C34A C35A 109.2(6) . . C35A C34A C27 111.5(6) . 1_545 C36 C35 C34 122.9(6) . . C36 C35 C40 120.6(8) . . C40 C35 C34 116.3(7) . . C36A C35A C34A 124.4(6) . . C36A C35A C40A 119.5(8) . . C40A C35A C34A 116.0(7) . . C37 C36 C35 121.4(7) . . C35A C36A C37A 119.9(8) . . C36 C37 C38 119.2(8) . . C38A C37A C36A 120.8(9) . . C39 C38 C37 117.8(8) . . C39A C38A C37A 119.3(9) . . C38 C39 O6 120.4(8) . . C38 C39 C40 124.2(7) . . C40 C39 O6 115.1(7) . . C38A C39A O6A 119.3(8) . . C38A C39A C40A 122.8(7) . . C40A C39A O6A 117.7(7) . . C35 C40 C41 118.9(7) . . C39 C40 C35 116.6(7) . . C39 C40 C41 124.1(6) . . C35A C40A C41A 118.1(7) . . C39A C40A C35A 117.7(8) . . C39A C40A C41A 124.2(6) . . C40 C41 C6A 110.4(6) . 1_455 C40 C41 C42 108.3(6) . . C42 C41 C6A 112.4(6) . 1_455 C40A C41A C20 113.0(6) . 1_545 C42A C41A C20 110.6(6) . 1_545 C42A C41A C40A 107.2(6) . . C29 C42 C33 117.0(7) . . C29 C42 C41 124.8(6) . . C33 C42 C41 118.1(7) . . C29A C42A C41A 121.7(6) . . C33A C42A C29A 118.9(7) . . C33A C42A C41A 118.9(7) . . N1 C43 O1 113.0(5) . . N3 C43 O1 119.1(5) . . N3 C43 N1 127.9(5) . . N1A C43A O1A 112.0(6) . . N3A C43A O1A 119.2(6) . . N3A C43A N1A 128.8(6) . . N1 C44 O3 120.1(5) . . N1 C44 N2 127.4(5) . . N2 C44 O3 112.5(5) . . N1A C44A O3A 120.4(6) . . N1A C44A N2A 128.2(6) . . N2A C44A O3A 111.4(5) . . N2 C45 O5 119.1(5) . . N2 C45 N3 128.1(6) . . N3 C45 O5 112.8(5) . . N2A C45A O5A 119.9(6) . . N2A C45A N3A 128.7(6) . . N3A C45A O5A 111.4(6) . . N4 C46 O2 113.0(7) . . N6 C46 O2 119.5(6) . . N6 C46 N4 127.6(7) . . N4A C46A O2A 112.5(6) . . N6A C46A O2A 119.9(6) . . N6A C46A N4A 127.6(7) . . N4 C47 O4 119.5(7) . . N5 C47 O4 112.8(6) . . N5 C47 N4 127.7(7) . . N4A C47A O4A 119.3(6) . . N4A C47A N5A 127.5(6) . . N5A C47A O4A 113.2(6) . . O6 C48 N5 119.1(6) . . N6 C48 O6 114.4(6) . . N6 C48 N5 126.5(7) . . N5A C48A O6A 120.1(6) . . N5A C48A N6A 127.5(7) . . N6A C48A O6A 112.3(6) . . C43B O1B C1B 120.8(7) . . C46B O2B C11B 119.2(6) . . C44B O3B C15B 119.7(7) . . C47B O4B C25B 120.4(6) . . C45B O5B C29B 115.2(8) . . C48B O6B C39B 118.6(6) . . C44B N1B C43B 112.4(8) . . C45B N2B C44B 114.2(8) . . C43B N3B C45B 112.2(8) . . C46B N4B C47B 112.1(7) . . C48B N5B C47B 112.2(6) . . C48B N6B C46B 112.6(6) . . C2B C1B O1B 118.5(10) . . C2B C1B C14B 124.6(10) . . C14B C1B O1B 116.7(9) . . C1B C2B C3B 118.1(11) . . C4B C3B C2B 120.8(11) . . C3B C4B C5B 121.0(11) . . C6B C5B C4B 120.7(9) . . C6B C5B C14B 120.4(9) . . C14B C5B C4B 118.8(10) . . C5B C6B C7B 121.9(9) . . C6B C7B C8B 123.2(8) . . C6B C7B C12B 118.8(9) . . C8B C7B C12B 118.0(8) . . C9B C8B C7B 121.9(7) . . C8B C9B C10B 120.6(9) . . C11B C10B C9B 119.4(8) . . C10B C11B O2B 120.1(8) . . C10B C11B C12B 122.9(8) . . C12B C11B O2B 116.9(8) . . C11B C12B C7B 117.2(8) . . C13B C12B C7B 118.5(8) . . C13B C12B C11B 124.3(8) . . C12B C13B C14B 120.8(9) . . C1B C14B C5B 116.4(9) . . C1B C14B C13B 124.1(9) . . C5B C14B C13B 119.5(9) . . C16B C15B O3B 120.5(11) . . C16B C15B C28B 123.7(10) . . C28B C15B O3B 115.7(10) . . C15B C16B C17B 119.2(13) . . C18B C17B C16B 119.6(13) . . C17B C18B C19B 123.0(10) . . C18B C19B C28B 115.6(11) . . C20B C19B C18B 124.5(10) . . C20B C19B C28B 119.9(11) . . C21B C20B C19B 122.5(9) . . C20B C21B C22B 122.7(10) . . C20B C21B C26B 118.7(11) . . C22B C21B C26B 118.5(11) . . C23B C22B C21B 125.1(11) . . C22B C23B C24B 116.5(11) . . C25B C24B C23B 119.2(13) . . O4B C25B C26B 117.3(9) . . C24B C25B O4B 118.6(11) . . C24B C25B C26B 123.9(10) . . C25B C26B C21B 116.7(10) . . C27B C26B C21B 119.7(11) . . C27B C26B C25B 123.5(9) . . C26B C27B C28B 121.5(9) . . C15B C28B C19B 118.6(10) . . C15B C28B C27B 124.1(9) . . C27B C28B C19B 117.3(11) . . C30B C29B O5B 117.9(9) . . C30B C29B C42B 123.7(9) . . C42B C29B O5B 118.2(8) . . C29B C30B C31B 117.6(10) . . C32B C31B C30B 121.3(9) . . C31B C32B C33B 122.5(9) . . C32B C33B C42B 117.1(9) . . C34B C33B C32B 123.9(9) . . C34B C33B C42B 118.9(8) . . C33B C34B C35B 123.9(8) . . C34B C35B C40B 115.7(8) . . C36B C35B C34B 124.6(8) . . C36B C35B C40B 119.3(8) . . C37B C36B C35B 121.0(8) . . C36B C37B C38B 122.5(9) . . C39B C38B C37B 117.1(9) . . O6B C39B C40B 116.6(7) . . C38B C39B O6B 118.3(8) . . C38B C39B C40B 124.7(8) . . C39B C40B C35B 115.3(8) . . C41B C40B C35B 121.5(8) . . C41B C40B C39B 123.1(7) . . C40B C41B C42B 121.5(8) . . C29B C42B C33B 117.7(8) . . C41B C42B C29B 123.8(8) . . C41B C42B C33B 118.4(9) . . N1B C43B O1B 112.3(8) . . N3B C43B O1B 120.2(9) . . N3B C43B N1B 127.5(8) . . O3B C44B N2B 112.7(8) . . N1B C44B O3B 120.4(7) . . N1B C44B N2B 126.9(10) . . O5B C45B N3B 112.9(8) . . N2B C45B O5B 120.2(8) . . N2B C45B N3B 126.9(8) . . N4B C46B O2B 113.5(7) . . N4B C46B N6B 127.6(7) . . N6B C46B O2B 118.9(7) . . O4B C47B N4B 118.6(7) . . N5B C47B O4B 113.9(7) . . N5B C47B N4B 127.5(7) . . N5B C48B O6B 119.8(7) . . N5B C48B N6B 128.1(7) . . N6B C48B O6B 112.0(6) . . C54_a N55_a C50_a 116.4(9) . . N56_a C49_a C50_a 175.9(13) . . N55_a C50_a C49_a 115.4(9) . . N55_a C50_a C51_a 123.8(11) . . C51_a C50_a C49_a 120.8(10) . . N55_a C54_a C53_a 124.4(10) . . C54_a C53_a C52_a 117.6(11) . . C51_a C52_a C53_a 120.3(10) . . C52_a C51_a C50_a 117.2(10) . . C66_a N71_a C70_a 119.4(11) . . C66_a C65_a N72_a 157(2) . . N71_a C66_a C65_a 122.9(14) . . N71_a C66_a C67_a 123.9(12) . . C65_a C66_a C67_a 112.9(13) . . N71_a C70_a C69_a 120.2(11) . . C68_a C69_a C70_a 119.7(12) . . C69_a C68_a C67_a 124.1(13) . . C68_a C67_a C66_a 112.7(11) . . C62_a N63_a C58_a 121.2(17) . . N64_a C57_a C58_a 176.0(17) . . N63_a C58_a C57_a 123.5(13) . . C59_a C58_a N63_a 120.4(13) . . C59_a C58_a C57_a 116.1(12) . . N63_a C62_a C61_a 122.0(17) . . C60_a C61_a C62_a 113.1(18) . . C59_a C60_a C61_a 123.8(19) . . C58_a C59_a C60_a 119.4(14) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 C1 1.419(7) . O1 C43 1.350(7) . O1A C1A 1.404(8) . O1A C43A 1.343(7) . O2 C11 1.391(9) . O2 C46 1.343(9) . O2A C11A 1.404(8) . O2A C46A 1.339(9) . O3 C15 1.426(7) . O3 C44 1.346(7) . O3A C15A 1.401(7) . O3A C44A 1.345(8) . O4 C25 1.401(10) . O4 C47 1.329(9) . O4A C25A 1.423(10) . O4A C47A 1.347(8) . O5 C29 1.404(7) . O5 C45 1.358(7) . O5A C29A 1.414(8) . O5A C45A 1.355(7) . O6 C39 1.428(8) . O6 C48 1.329(9) . O6A C39A 1.419(8) . O6A C48A 1.353(9) . N1 C43 1.333(8) . N1 C44 1.323(8) . N1A C43A 1.330(9) . N1A C44A 1.326(8) . N2 C44 1.334(8) . N2 C45 1.320(8) . N2A C44A 1.328(9) . N2A C45A 1.306(9) . N3 C43 1.322(8) . N3 C45 1.337(8) . N3A C43A 1.306(8) . N3A C45A 1.339(9) . N4 C46 1.329(10) . N4 C47 1.324(9) . N4A C46A 1.336(9) . N4A C47A 1.306(10) . N5 C47 1.320(10) . N5 C48 1.342(10) . N5A C47A 1.332(10) . N5A C48A 1.314(9) . N6 C46 1.319(10) . N6 C48 1.323(10) . N6A C46A 1.318(9) . N6A C48A 1.347(9) . C1 C2 1.372(11) . C1 C14 1.389(10) . C1A C2A 1.420(12) . C1A C14A 1.386(12) . C2 C3 1.382(9) . C2A C3A 1.359(12) . C3 C4 1.393(11) . C3A C4A 1.395(13) . C4 C5 1.399(11) . C4A C5A 1.369(12) . C5 C6 1.517(10) . C5 C14 1.395(8) . C5A C6A 1.469(12) . C5A C14A 1.411(9) . C6 C7 1.516(10) . C6 C27A 1.618(9) . C6A C7A 1.499(12) . C6A C41 1.626(10) 1_655 C7 C8 1.387(11) . C7 C12 1.395(9) . C7A C8A 1.421(13) . C7A C12A 1.399(10) . C8 C9 1.398(12) . C8A C9A 1.396(14) . C9 C10 1.373(12) . C9A C10A 1.394(12) . C10 C11 1.382(12) . C10A C11A 1.374(13) . C11 C12 1.386(11) . C11A C12A 1.395(12) . C12 C13 1.521(11) . C12A C13A 1.500(12) . C13 C14 1.515(10) . C13 C20A 1.610(9) . C13A C14A 1.498(11) . C13A C34 1.623(9) 1_655 C15 C16 1.366(13) . C15 C28 1.367(12) . C15A C16A 1.394(12) . C15A C28A 1.385(11) . C16 C17 1.371(12) . C16A C17A 1.378(11) . C17 C18 1.423(16) . C17A C18A 1.413(13) . C18 C19 1.374(14) . C18A C19A 1.388(12) . C19 C20 1.529(13) . C19 C28 1.398(9) . C19A C20A 1.536(11) . C19A C28A 1.384(9) . C20 C21 1.482(13) . C20 C41A 1.598(9) 1_565 C20A C21A 1.499(12) . C21 C22 1.403(13) . C21 C26 1.407(10) . C21A C22A 1.360(12) . C21A C26A 1.416(10) . C22 C23 1.366(17) . C22A C23A 1.363(15) . C23 C24 1.391(14) . C23A C24A 1.408(15) . C24 C25 1.364(13) . C24A C25A 1.370(13) . C25 C26 1.351(13) . C25A C26A 1.388(12) . C26 C27 1.520(11) . C26A C27A 1.509(11) . C27 C28 1.514(12) . C27 C34A 1.629(9) 1_565 C27A C28A 1.533(11) . C29 C30 1.392(12) . C29 C42 1.392(11) . C29A C30A 1.394(12) . C29A C42A 1.390(11) . C30 C31 1.385(10) . C30A C31A 1.361(11) . C31 C32 1.392(12) . C31A C32A 1.424(13) . C32 C33 1.407(12) . C32A C33A 1.390(11) . C33 C34 1.512(11) . C33 C42 1.409(8) . C33A C34A 1.492(11) . C33A C42A 1.383(9) . C34 C13A 1.623(9) 1_455 C34 C35 1.512(11) . C34A C27 1.629(9) 1_545 C34A C35A 1.525(11) . C35 C36 1.386(12) . C35 C40 1.402(9) . C35A C36A 1.378(12) . C35A C40A 1.401(9) . C36 C37 1.380(13) . C36A C37A 1.396(13) . C37 C38 1.417(11) . C37A C38A 1.359(13) . C38 C39 1.374(13) . C38A C39A 1.342(14) . C39 C40 1.392(12) . C39A C40A 1.398(12) . C40 C41 1.498(11) . C40A C41A 1.528(12) . C41 C6A 1.626(10) 1_455 C41 C42 1.510(12) . C41A C20 1.598(9) 1_545 C41A C42A 1.515(11) . O1B C1B 1.423(13) . O1B C43B 1.339(11) . O2B C11B 1.407(9) . O2B C46B 1.345(9) . O3B C15B 1.427(11) . O3B C44B 1.338(12) . O4B C25B 1.431(11) . O4B C47B 1.339(9) . O5B C29B 1.429(11) . O5B C45B 1.335(10) . O6B C39B 1.414(9) . O6B C48B 1.353(9) . N1B C43B 1.333(13) . N1B C44B 1.310(11) . N2B C44B 1.344(11) . N2B C45B 1.269(13) . N3B C43B 1.319(12) . N3B C45B 1.362(12) . N4B C46B 1.321(10) . N4B C47B 1.344(10) . N5B C47B 1.331(10) . N5B C48B 1.319(10) . N6B C46B 1.331(10) . N6B C48B 1.323(10) . C1B C2B 1.365(15) . C1B C14B 1.405(14) . C2B C3B 1.389(17) . C3B C4B 1.357(17) . C4B C5B 1.436(14) . C5B C6B 1.362(14) . C5B C14B 1.408(13) . C6B C7B 1.393(12) . C7B C8B 1.398(13) . C7B C12B 1.468(11) . C8B C9B 1.356(13) . C9B C10B 1.409(12) . C10B C11B 1.357(13) . C11B C12B 1.396(12) . C12B C13B 1.385(13) . C13B C14B 1.422(13) . C15B C16B 1.344(17) . C15B C28B 1.388(17) . C16B C17B 1.404(15) . C17B C18B 1.35(2) . C18B C19B 1.434(18) . C19B C20B 1.400(17) . C19B C28B 1.442(13) . C20B C21B 1.368(17) . C21B C22B 1.378(17) . C21B C26B 1.454(13) . C22B C23B 1.343(18) . C23B C24B 1.523(15) . C24B C25B 1.301(16) . C25B C26B 1.438(17) . C26B C27B 1.382(16) . C27B C28B 1.440(16) . C29B C30B 1.352(14) . C29B C42B 1.424(14) . C30B C31B 1.452(14) . C31B C32B 1.328(15) . C32B C33B 1.436(14) . C33B C34B 1.380(14) . C33B C42B 1.451(13) . C34B C35B 1.413(13) . C35B C36B 1.410(14) . C35B C40B 1.452(11) . C36B C37B 1.336(15) . C37B C38B 1.410(13) . C38B C39B 1.362(13) . C39B C40B 1.414(12) . C40B C41B 1.380(13) . C41B C42B 1.404(13) . N56_a C49_a 1.181(15) . N55_a C50_a 1.345(14) . N55_a C54_a 1.332(16) . C49_a C50_a 1.406(17) . C50_a C51_a 1.401(13) . C54_a C53_a 1.380(15) . C53_a C52_a 1.384(15) . C52_a C51_a 1.372(16) . N72_a C65_a 1.37(3) . N71_a C66_a 1.292(15) . N71_a C70_a 1.327(15) . C65_a C66_a 1.33(2) . C66_a C67_a 1.428(17) . C70_a C69_a 1.364(16) . C69_a C68_a 1.305(17) . C68_a C67_a 1.352(18) . N64_a C57_a 1.106(17) . N63_a C58_a 1.41(2) . N63_a C62_a 1.30(2) . C57_a C58_a 1.460(19) . C58_a C59_a 1.322(18) . C62_a C61_a 1.48(3) . C61_a C60_a 1.39(3) . C60_a C59_a 1.39(2) .