#------------------------------------------------------------------------------ #$Date: 2021-11-04 03:33:28 +0200 (Thu, 04 Nov 2021) $ #$Revision: 270289 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061043.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_7061043 loop_ _publ_author_name 'Guo, Shengmei' 'Zhang, Gaobin' 'Chen, Fangjie' 'Ni, Yingyong' 'Huang, Jianyan' 'Kong, Lin' 'Yang, Jiaxiang' _publ_section_title ; Multi-stimuli responsive property and structure-property study of tetraphenylethylene functionalized arylimidazole derivatives ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ04428A _journal_year 2021 _chemical_formula_moiety 'C55 H38 N4' _chemical_formula_sum 'C55 H38 N4' _chemical_formula_weight 754.89 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2020-10-09 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-12-01 deposited with the CCDC. 2021-10-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.510(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 42.8295(13) _cell_length_b 9.8166(3) _cell_length_c 19.5245(6) _cell_measurement_reflns_used 6026 _cell_measurement_temperature 192.99 _cell_measurement_theta_max 47.166 _cell_measurement_theta_min 2.705 _cell_volume 8171.0(4) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 192.99 _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0751 _diffrn_reflns_av_unetI/netI 0.1045 _diffrn_reflns_Laue_measured_fraction_full 0.969 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 35804 _diffrn_reflns_point_group_measured_fraction_full 0.969 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 1.433 _diffrn_source_current 2.86 _diffrn_source_power 0.1993134 _diffrn_source_voltage 69.69 _exptl_absorpt_coefficient_mu 0.072 _exptl_absorpt_correction_T_max 0.7505 _exptl_absorpt_correction_T_min 0.6456 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1120 before and 0.0614 after correction. The Ratio of minimum to maximum transmission is 0.8602. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.227 _exptl_crystal_description block _exptl_crystal_F_000 3168 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.333 _refine_diff_density_min -0.507 _refine_diff_density_rms 0.059 _refine_ls_extinction_coef 0.0013(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1098 _refine_ls_number_reflns 13930 _refine_ls_number_restraints 134 _refine_ls_restrained_S_all 0.959 _refine_ls_R_factor_all 0.1652 _refine_ls_R_factor_gt 0.0705 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1195P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1772 _refine_ls_wR_factor_ref 0.2333 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6196 _reflns_number_total 13930 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj04428a2.cif _cod_data_source_block g _cod_database_code 7061043 _shelx_shelxl_version_number 2014/7 _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. ; _shelx_estimated_absorpt_t_max 0.984 _shelx_estimated_absorpt_t_min 0.982 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C16-C21 1.38 with sigma of 0.001 C109-C108 with sigma of 0.02 C112-C107 with sigma of 0.02 C108-C107 with sigma of 0.02 C110-C109 with sigma of 0.02 C111-C110 with sigma of 0.02 C112-C111 with sigma of 0.02 3. Rigid bond restraints C19, N8 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01 C16, C21 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001 C98 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005 N7, C96 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C7, C94 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 4. Uiso/Uaniso restraints and constraints Uanis(C94) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01 Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001 5. Rigid body (RIGU) restrains C108, C111, C112, C109 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C107, C108, C109, C110, C111, C112 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C107 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C94, N7, C96, C97, C98 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 6. Others Sof(C18)=Sof(H18)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)= Sof(C1D)=Sof(H1D)=1-FVAR(1) Sof(C108)=Sof(H108)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(H110)=Sof(C111)= Sof(H111)=Sof(C112)=Sof(H112)=FVAR(1) 7.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C90(H90), C91(H91), C94(H94), C96(H96), C97(H97), C98(H98), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C108(H108), C109(H109), C110(H110), C111(H111), C112(H112) ; _shelx_res_file ; g.res created by SHELXL-2014/7 TITL g_a.res in P2(1)/c REM Old TITL G in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.200, Rweak 0.014, Alpha 0.046 REM 0.321 for 812 systematic absences, Orientation as input REM Formula found by SHELXT: C109 N9 CELL 0.71073 42.8295 9.8166 19.5245 90 95.51 90 ZERR 8 0.0013 0.0003 0.0006 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N UNIT 440 304 32 DFIX 1.38 0.001 C16 C21 DELU 0.02 0.01 C19 N8 DELU 0.002 0.001 C16 C21 DELU 0.001 0.005 C98 RIGU 0.001 0.002 C108 C111 C112 C109 RIGU 0.001 0.002 C107 C108 C109 C110 C111 C112 RIGU 0.001 0.002 C107 C18 C1A C1B C1C C1D SADI C1C C1B C109 C108 SADI C112 C107 C1A C107 SADI C108 C107 C1B C107 SADI C110 C109 C1D C1C SADI C111 C110 C1D C18 SADI C112 C111 C1A C18 RIGU 0.001 0.002 C94 N7 C96 C97 C98 ISOR 0.01 0.01 C94 N7 C96 C97 C98 ISOR 0.001 0.001 C96 C97 N7 C94 DELU 0.001 0.001 N7 C96 DELU 0.001 0.001 C7 C94 L.S. 10 PLAN 2 SIZE 0.23 0.22 0.25 TEMP -80.16 CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -3 50 OMIT 2 0 0 REM REM REM WGHT 0.119500 EXTI 0.001333 FVAR 0.18535 0.55814 N1 3 0.719482 0.655521 0.380570 11.00000 0.05194 0.05891 = 0.07105 -0.00684 0.00299 0.00536 N2 3 0.749613 0.617516 0.295965 11.00000 0.04097 0.05613 = 0.06627 -0.00405 0.00772 0.00137 N3 3 0.870353 0.631777 0.063807 11.00000 0.06604 0.09907 = 0.12718 0.05254 0.04108 0.02758 C1 1 0.619426 0.787043 0.261132 11.00000 0.04461 0.07146 = 0.08569 -0.00309 0.00027 0.00822 AFIX 43 H1 2 0.607368 0.814595 0.220090 11.00000 -1.20000 AFIX 0 C2 1 0.606258 0.789584 0.322078 11.00000 0.04234 0.05903 = 0.08894 -0.00740 0.01601 0.00035 AFIX 43 H2 2 0.585441 0.822051 0.323614 11.00000 -1.20000 AFIX 0 C3 1 0.622827 0.746008 0.379954 11.00000 0.05334 0.06116 = 0.08971 -0.00169 0.02878 -0.00324 AFIX 43 H3 2 0.613409 0.745965 0.422069 11.00000 -1.20000 AFIX 0 C4 1 0.654250 0.700020 0.378897 11.00000 0.06773 0.04917 = 0.06908 -0.00022 0.01385 -0.00117 AFIX 43 H4 2 0.665711 0.669198 0.420054 11.00000 -1.20000 AFIX 0 C5 1 0.667994 0.700318 0.318073 11.00000 0.04248 0.04050 = 0.07040 -0.00364 0.01276 -0.00028 C6 1 0.650221 0.744705 0.258336 11.00000 0.05027 0.07285 = 0.07070 -0.00522 0.00536 0.01521 AFIX 43 H6 2 0.659247 0.745876 0.215755 11.00000 -1.20000 AFIX 0 C95 1 0.700967 0.661111 0.317752 11.00000 0.04578 0.04453 = 0.05742 -0.00061 0.00339 0.00348 C8 1 0.719631 0.637198 0.265272 11.00000 0.04382 0.04356 = 0.06695 -0.00474 0.00104 -0.00018 C9 1 0.711145 0.622078 0.190215 11.00000 0.03282 0.05300 = 0.06950 0.00200 0.00625 -0.00002 C10 1 0.693110 0.512881 0.166077 11.00000 0.07429 0.07085 = 0.07714 0.00020 -0.00879 -0.01159 AFIX 43 H10 2 0.687159 0.445435 0.197207 11.00000 -1.20000 AFIX 0 C11 1 0.683565 0.501228 0.095876 11.00000 0.09546 0.09848 = 0.07936 -0.01605 -0.01610 -0.01455 AFIX 43 H11 2 0.671134 0.425536 0.079750 11.00000 -1.20000 AFIX 0 C12 1 0.691768 0.596502 0.050119 11.00000 0.09596 0.13189 = 0.06371 -0.00453 -0.00226 -0.01336 AFIX 43 H12 2 0.685091 0.587468 0.002514 11.00000 -1.20000 AFIX 0 C13 1 0.709713 0.705280 0.073421 11.00000 0.10096 0.14222 = 0.07272 0.02893 0.00087 -0.02964 AFIX 43 H13 2 0.715577 0.772012 0.041827 11.00000 -1.20000 AFIX 0 C14 1 0.719397 0.718650 0.142997 11.00000 0.07568 0.09216 = 0.08315 0.02102 0.00165 -0.02615 AFIX 43 H14 2 0.731821 0.794731 0.158586 11.00000 -1.20000 AFIX 0 C15 1 0.748287 0.630035 0.366576 11.00000 0.03901 0.05738 = 0.05630 -0.00306 0.00630 0.00146 C16 1 0.774057 0.617292 0.419782 11.00000 0.04884 0.07617 = 0.07765 -0.01245 0.00550 0.00163 C17 1 0.769097 0.579842 0.486193 11.00000 0.05988 0.10561 = 0.05646 0.01090 0.00117 0.00607 AFIX 43 H17 2 0.748630 0.554336 0.496233 11.00000 -1.20000 AFIX 0 N8 3 0.793713 0.578872 0.538872 11.00000 0.09134 0.12952 = 0.12133 -0.01248 -0.00376 0.00940 C19 1 0.823479 0.610157 0.520711 11.00000 0.06662 0.10923 = 0.07609 -0.00699 -0.00668 -0.00952 AFIX 43 H19 2 0.841112 0.607602 0.554147 11.00000 -1.20000 AFIX 0 C20 1 0.827076 0.645127 0.453148 11.00000 0.06131 0.11247 = 0.08944 0.00109 0.00016 -0.00733 AFIX 43 H20 2 0.847532 0.668050 0.441976 11.00000 -1.20000 AFIX 0 C21 1 0.803679 0.648767 0.402616 11.00000 0.04813 0.09186 = 0.04528 0.00227 -0.00125 -0.00932 AFIX 43 H21 2 0.807326 0.672062 0.356835 11.00000 -1.20000 AFIX 0 C22 1 0.776527 0.581268 0.260617 11.00000 0.04047 0.05153 = 0.05831 -0.00445 0.01062 -0.00092 C23 1 0.792225 0.679230 0.227796 11.00000 0.04665 0.04600 = 0.09492 0.00329 0.01627 0.00511 AFIX 43 H23 2 0.785046 0.770831 0.227074 11.00000 -1.20000 AFIX 0 C24 1 0.818539 0.645064 0.195659 11.00000 0.04705 0.04552 = 0.07972 0.00722 0.01237 -0.00321 AFIX 43 H24 2 0.829244 0.713382 0.172590 11.00000 -1.20000 AFIX 0 C25 1 0.829420 0.512310 0.196791 11.00000 0.03497 0.04393 = 0.06626 -0.00314 0.00343 0.00081 C26 1 0.812732 0.413412 0.229483 11.00000 0.04319 0.04632 = 0.09587 0.00617 0.01856 0.00239 AFIX 43 H26 2 0.819722 0.321527 0.230424 11.00000 -1.20000 AFIX 0 C27 1 0.786413 0.447473 0.260185 11.00000 0.04762 0.04455 = 0.08674 0.00410 0.01918 0.00000 AFIX 43 H27 2 0.774924 0.378940 0.281236 11.00000 -1.20000 AFIX 0 C28 1 0.858546 0.476988 0.165407 11.00000 0.03696 0.04947 = 0.06487 0.00217 0.00739 -0.00282 C29 1 0.865398 0.562612 0.108744 11.00000 0.04093 0.06391 = 0.09065 0.01285 0.01667 0.01376 C30 1 0.877719 0.375341 0.188663 11.00000 0.04365 0.04644 = 0.06385 0.00395 0.00520 0.00191 AFIX 43 H30 2 0.870506 0.325001 0.225599 11.00000 -1.20000 AFIX 0 C31 1 0.907691 0.328268 0.167345 11.00000 0.04026 0.04335 = 0.05474 0.00050 0.00444 -0.00111 C32 1 0.920645 0.369277 0.108040 11.00000 0.04847 0.05592 = 0.05702 0.00831 0.00708 0.00991 AFIX 43 H32 2 0.909266 0.429232 0.076636 11.00000 -1.20000 AFIX 0 C33 1 0.950023 0.323409 0.094360 11.00000 0.04932 0.05156 = 0.05617 0.00913 0.00988 0.00685 AFIX 43 H33 2 0.958813 0.355752 0.054563 11.00000 -1.20000 AFIX 0 C34 1 0.966774 0.232205 0.136973 11.00000 0.04444 0.03798 = 0.05470 0.00054 0.00663 0.00216 C35 1 0.953773 0.189081 0.195820 11.00000 0.04148 0.04774 = 0.05360 0.00257 0.00502 0.00385 AFIX 43 H35 2 0.964833 0.126030 0.226065 11.00000 -1.20000 AFIX 0 C36 1 0.924809 0.237428 0.210635 11.00000 0.04341 0.04592 = 0.05309 0.00127 0.00509 -0.00140 AFIX 43 H36 2 0.916439 0.207722 0.251422 11.00000 -1.20000 AFIX 0 C37 1 0.999019 0.188061 0.121449 11.00000 0.04198 0.04430 = 0.04997 0.00334 0.00709 0.00566 C38 1 1.008171 0.056156 0.125136 11.00000 0.04790 0.04484 = 0.04736 0.00007 0.00579 0.00386 C39 1 1.041844 0.015587 0.121580 11.00000 0.05132 0.04581 = 0.04957 0.00383 0.01329 0.00574 C40 1 1.065987 0.078522 0.161830 11.00000 0.05467 0.05744 = 0.05312 0.00309 0.00905 0.00216 AFIX 43 H40 2 1.061266 0.148109 0.193040 11.00000 -1.20000 AFIX 0 C41 1 1.096974 0.041656 0.157351 11.00000 0.04755 0.06709 = 0.08262 0.01119 0.00328 0.00097 AFIX 43 H41 2 1.113290 0.085691 0.185449 11.00000 -1.20000 AFIX 0 C42 1 1.104054 -0.058365 0.112359 11.00000 0.05843 0.06916 = 0.10503 0.01109 0.02621 0.01468 AFIX 43 H42 2 1.125317 -0.082097 0.108488 11.00000 -1.20000 AFIX 0 C43 1 1.080405 -0.124431 0.072798 11.00000 0.06704 0.05180 = 0.08847 -0.00701 0.02398 0.00936 AFIX 43 H43 2 1.085324 -0.195042 0.042341 11.00000 -1.20000 AFIX 0 C44 1 1.049410 -0.088009 0.077363 11.00000 0.05278 0.04770 = 0.06784 0.00057 0.01891 0.00524 AFIX 43 H44 2 1.033168 -0.134185 0.050052 11.00000 -1.20000 AFIX 0 C45 1 0.986043 -0.058397 0.134249 11.00000 0.05354 0.03977 = 0.04792 -0.00335 0.00762 0.00043 C46 1 0.994380 -0.161805 0.179973 11.00000 0.04959 0.05006 = 0.06139 0.00419 0.00658 0.00487 AFIX 43 H46 2 1.014701 -0.161241 0.204219 11.00000 -1.20000 AFIX 0 C47 1 0.973771 -0.267356 0.191623 11.00000 0.06069 0.04813 = 0.07092 0.00716 0.01684 0.00033 AFIX 43 H47 2 0.979929 -0.337530 0.223610 11.00000 -1.20000 AFIX 0 C48 1 0.944743 -0.268648 0.156640 11.00000 0.06589 0.05251 = 0.07017 -0.00383 0.01890 -0.00841 AFIX 43 H48 2 0.930511 -0.339813 0.164670 11.00000 -1.20000 AFIX 0 C49 1 0.935712 -0.167776 0.109600 11.00000 0.05453 0.05992 = 0.07017 -0.01430 0.00826 -0.00513 AFIX 43 H49 2 0.915508 -0.170630 0.084870 11.00000 -1.20000 AFIX 0 C50 1 0.956053 -0.062788 0.098521 11.00000 0.05746 0.04477 = 0.05909 -0.00407 0.00469 -0.00015 AFIX 43 H50 2 0.949695 0.007001 0.066465 11.00000 -1.20000 AFIX 0 C51 1 1.019585 0.300124 0.102097 11.00000 0.04775 0.04513 = 0.04919 0.00348 0.00606 0.00494 C52 1 1.021123 0.423930 0.137883 11.00000 0.05908 0.04572 = 0.05908 -0.00550 0.01300 0.00004 AFIX 43 H52 2 1.008151 0.437313 0.174136 11.00000 -1.20000 AFIX 0 C53 1 1.040941 0.526290 0.121751 11.00000 0.07351 0.04465 = 0.06946 -0.00300 0.01392 -0.00952 AFIX 43 H53 2 1.041499 0.609758 0.146462 11.00000 -1.20000 AFIX 0 C54 1 1.060168 0.507652 0.069276 11.00000 0.07273 0.05653 = 0.07012 0.00479 0.01133 -0.01426 AFIX 43 H54 2 1.074926 0.575664 0.059743 11.00000 -1.20000 AFIX 0 C55 1 1.057641 0.389817 0.031247 11.00000 0.07801 0.05293 = 0.06665 0.00235 0.02679 -0.00511 AFIX 43 H55 2 1.069957 0.378872 -0.006334 11.00000 -1.20000 AFIX 0 C56 1 1.037622 0.287705 0.046658 11.00000 0.06845 0.04627 = 0.06015 -0.00187 0.01721 -0.00223 AFIX 43 H56 2 1.036023 0.207590 0.019252 11.00000 -1.20000 AFIX 0 N4 3 0.610217 0.064421 0.481831 11.00000 0.04563 0.06075 = 0.07394 0.01561 0.01328 0.00422 N5 3 0.744036 0.101969 0.285112 11.00000 0.03651 0.05293 = 0.06589 -0.00100 0.00707 0.01031 N0AA 3 0.775007 0.058696 0.202910 11.00000 0.05131 0.06397 = 0.07177 -0.00261 0.00967 0.00865 C57 1 0.379873 0.756360 0.302695 11.00000 0.03527 0.05915 = 0.08283 0.00382 -0.00399 0.00688 AFIX 43 H57 2 0.358708 0.779924 0.288673 11.00000 -1.20000 AFIX 0 C58 1 0.396666 0.829894 0.352897 11.00000 0.04373 0.04586 = 0.08063 0.00023 0.00877 0.00604 AFIX 43 H58 2 0.387240 0.905093 0.373591 11.00000 -1.20000 AFIX 0 C59 1 0.427585 0.794684 0.373744 11.00000 0.03642 0.04079 = 0.05997 -0.00312 0.00161 0.00039 AFIX 43 H59 2 0.439103 0.846449 0.408691 11.00000 -1.20000 AFIX 0 C60 1 0.441867 0.685474 0.344437 11.00000 0.03273 0.03890 = 0.04715 0.00682 0.00311 0.00221 C61 1 0.424367 0.613493 0.293135 11.00000 0.04037 0.04813 = 0.04465 0.00167 0.00152 0.00220 AFIX 43 H61 2 0.433752 0.538893 0.271858 11.00000 -1.20000 AFIX 0 C62 1 0.393735 0.647275 0.272200 11.00000 0.04389 0.05576 = 0.05480 0.00398 -0.01144 -0.00212 AFIX 43 H62 2 0.382168 0.596144 0.237071 11.00000 -1.20000 AFIX 0 C63 1 0.475438 0.650280 0.365216 11.00000 0.03365 0.04362 = 0.04001 0.00292 0.00619 0.00056 C64 1 0.485108 0.520515 0.377987 11.00000 0.03284 0.03792 = 0.04044 0.00118 0.00399 0.00092 C65 1 0.462790 0.406701 0.386777 11.00000 0.03308 0.03824 = 0.04071 0.00504 -0.00037 -0.00113 C66 1 0.437329 0.423358 0.425673 11.00000 0.03963 0.04796 = 0.04293 -0.00239 0.00529 0.00014 AFIX 43 H66 2 0.433899 0.508947 0.446388 11.00000 -1.20000 AFIX 0 C67 1 0.417132 0.316642 0.434260 11.00000 0.04437 0.06327 = 0.05369 0.00960 0.00724 -0.00602 AFIX 43 H67 2 0.399873 0.329719 0.460694 11.00000 -1.20000 AFIX 0 C68 1 0.421617 0.192152 0.405214 11.00000 0.05383 0.04521 = 0.07747 0.00945 0.00761 -0.01319 AFIX 43 H68 2 0.407693 0.119066 0.411916 11.00000 -1.20000 AFIX 0 C69 1 0.446410 0.173331 0.366225 11.00000 0.05831 0.03463 = 0.07549 -0.00287 0.00571 -0.00586 AFIX 43 H69 2 0.449393 0.087539 0.345302 11.00000 -1.20000 AFIX 0 C70 1 0.467017 0.279397 0.357468 11.00000 0.04390 0.03603 = 0.05794 -0.00352 0.00349 -0.00236 AFIX 43 H70 2 0.484259 0.265109 0.331124 11.00000 -1.20000 AFIX 0 C71 1 0.497234 0.769094 0.368168 11.00000 0.03588 0.03081 = 0.04755 0.00233 0.00606 0.00156 C72 1 0.495480 0.862228 0.314459 11.00000 0.03688 0.04516 = 0.05324 0.00279 0.00540 0.00262 AFIX 43 H72 2 0.480302 0.850084 0.276164 11.00000 -1.20000 AFIX 0 C73 1 0.515742 0.973220 0.316177 11.00000 0.04783 0.03957 = 0.06002 0.00730 0.01346 0.00194 AFIX 43 H73 2 0.514927 1.033773 0.278092 11.00000 -1.20000 AFIX 0 C74 1 0.536824 0.995992 0.372168 11.00000 0.03946 0.04278 = 0.07181 -0.00577 0.00747 -0.00446 AFIX 43 H74 2 0.550140 1.073545 0.373673 11.00000 -1.20000 AFIX 0 C75 1 0.538612 0.904644 0.426920 11.00000 0.04728 0.05184 = 0.04749 -0.00204 0.00169 -0.00859 AFIX 43 H75 2 0.553300 0.919047 0.465881 11.00000 -1.20000 AFIX 0 C76 1 0.518953 0.793101 0.424329 11.00000 0.04394 0.04244 = 0.04897 0.00285 0.00353 -0.00368 AFIX 43 H76 2 0.520307 0.731188 0.461893 11.00000 -1.20000 AFIX 0 C77 1 0.519019 0.481101 0.381474 11.00000 0.03274 0.03451 = 0.04533 -0.00242 0.00458 -0.00005 C78 1 0.538179 0.530314 0.333063 11.00000 0.03558 0.03635 = 0.04665 0.00290 0.00275 0.00386 AFIX 43 H78 2 0.530037 0.595273 0.299968 11.00000 -1.20000 AFIX 0 C79 1 0.568669 0.486305 0.332474 11.00000 0.03508 0.03648 = 0.05342 0.00353 0.00565 0.00005 AFIX 43 H79 2 0.581117 0.521120 0.298732 11.00000 -1.20000 AFIX 0 C80 1 0.581689 0.391763 0.380301 11.00000 0.03107 0.03487 = 0.04639 -0.00382 0.00354 -0.00018 C81 1 0.562762 0.345743 0.429757 11.00000 0.03817 0.04215 = 0.04312 0.00075 -0.00011 0.00461 AFIX 43 H81 2 0.571181 0.284042 0.464198 11.00000 -1.20000 AFIX 0 C82 1 0.532236 0.387829 0.429635 11.00000 0.03740 0.04372 = 0.04462 0.00188 0.00475 0.00363 AFIX 43 H82 2 0.519782 0.352498 0.463240 11.00000 -1.20000 AFIX 0 C83 1 0.613656 0.348298 0.372363 11.00000 0.03460 0.03869 = 0.05168 0.00040 0.00527 -0.00005 AFIX 43 H83 2 0.624488 0.405338 0.343251 11.00000 -1.20000 AFIX 0 C84 1 0.630684 0.241752 0.398838 11.00000 0.02953 0.03950 = 0.04753 -0.00301 0.00453 -0.00201 C85 1 0.618487 0.144256 0.444385 11.00000 0.03074 0.04852 = 0.05287 0.00228 0.00319 0.00769 C86 1 0.661734 0.206046 0.375597 11.00000 0.02901 0.04194 = 0.04814 0.00165 -0.00159 0.00579 C87 1 0.681498 0.308091 0.354308 11.00000 0.03817 0.04303 = 0.07049 -0.00020 0.01067 0.00332 AFIX 43 H87 2 0.676172 0.401229 0.359457 11.00000 -1.20000 AFIX 0 C88 1 0.708840 0.273464 0.325712 11.00000 0.04208 0.04643 = 0.06993 0.00558 0.01270 -0.00005 AFIX 43 H88 2 0.722246 0.342695 0.311240 11.00000 -1.20000 AFIX 0 C89 1 0.716496 0.137887 0.318366 11.00000 0.03435 0.04980 = 0.05453 -0.00176 0.00474 0.00784 C90 1 0.697850 0.037259 0.341399 11.00000 0.04034 0.03962 = 0.08203 -0.00285 0.00992 0.00635 AFIX 43 H90 2 0.703536 -0.055726 0.337341 11.00000 -1.20000 AFIX 0 C91 1 0.670872 0.071693 0.370407 11.00000 0.03792 0.03891 = 0.06534 0.00314 0.00659 0.00028 AFIX 43 H91 2 0.658296 0.001760 0.387178 11.00000 -1.20000 AFIX 0 C92 1 0.745858 0.087606 0.215310 11.00000 0.04530 0.05544 = 0.06053 -0.00723 0.00921 0.00970 C94 1 0.726011 0.146675 0.097134 11.00000 0.10364 0.10473 = 0.10273 0.00077 0.01162 0.00099 AFIX 43 H94 2 0.745979 0.183244 0.090006 11.00000 -1.20000 AFIX 0 N7 3 0.700973 0.143673 0.042502 11.00000 0.11946 0.12426 = 0.12161 0.00051 0.00983 -0.00156 C96 1 0.672978 0.091675 0.058121 11.00000 0.11166 0.10996 = 0.10664 -0.00039 0.00720 0.00423 AFIX 43 H96 2 0.656028 0.086651 0.023066 11.00000 -1.20000 AFIX 0 C97 1 0.668656 0.047021 0.122149 11.00000 0.08927 0.09444 = 0.09473 -0.00337 0.00232 0.00146 AFIX 43 H97 2 0.648760 0.012124 0.131082 11.00000 -1.20000 AFIX 0 C98 1 0.692070 0.051171 0.173454 11.00000 0.05108 0.09177 = 0.06589 -0.01162 0.01744 0.00707 AFIX 43 H98 2 0.688308 0.023107 0.218498 11.00000 -1.20000 AFIX 0 C99 1 0.792498 0.054339 0.266426 11.00000 0.03619 0.05097 = 0.06441 0.00068 0.00695 0.00856 C100 1 0.825509 0.012333 0.268520 11.00000 0.04364 0.05294 = 0.09049 -0.00798 0.00408 0.00303 C101 1 0.841408 0.024645 0.210051 11.00000 0.05528 0.06843 = 0.09432 -0.01902 0.01986 -0.00515 AFIX 43 H101 2 0.831264 0.065276 0.169710 11.00000 -1.20000 AFIX 0 C102 1 0.872063 -0.022089 0.210172 11.00000 0.04695 0.07754 = 0.13335 -0.02358 0.02474 0.00116 AFIX 43 H102 2 0.882618 -0.013511 0.169759 11.00000 -1.20000 AFIX 0 C103 1 0.887396 -0.080980 0.268474 11.00000 0.04000 0.07282 = 0.15221 -0.01451 0.01133 0.00791 AFIX 43 H103 2 0.908267 -0.113665 0.268340 11.00000 -1.20000 AFIX 0 C104 1 0.871609 -0.091223 0.327122 11.00000 0.04494 0.09518 = 0.13965 0.00094 -0.00872 0.01821 AFIX 43 H104 2 0.881875 -0.129066 0.368053 11.00000 -1.20000 AFIX 0 C105 1 0.841311 -0.046921 0.326040 11.00000 0.05161 0.08620 = 0.10596 0.00829 -0.00059 0.01554 AFIX 43 H105 2 0.830718 -0.057223 0.366302 11.00000 -1.20000 AFIX 0 C106 1 0.773857 0.080602 0.317340 11.00000 0.03671 0.04952 = 0.06629 0.00417 -0.00017 0.00431 PART 1 C108 1 0.804161 0.196650 0.411875 21.00000 0.07017 0.08832 = 0.07743 -0.00110 -0.00778 0.00644 AFIX 43 H108 2 0.813172 0.245523 0.376672 21.00000 -1.20000 AFIX 0 C109 1 0.814838 0.225756 0.481128 21.00000 0.07883 0.11341 = 0.07858 -0.00638 -0.00926 0.00669 AFIX 43 H109 2 0.831686 0.287199 0.492407 21.00000 -1.20000 AFIX 0 C110 1 0.799925 0.161810 0.531533 21.00000 0.07198 0.12233 = 0.07823 -0.00011 -0.01376 0.00672 AFIX 43 H110 2 0.805481 0.184642 0.578404 21.00000 -1.20000 AFIX 0 C111 1 0.777332 0.066329 0.515453 21.00000 0.11766 0.17289 = 0.06264 -0.00229 -0.00779 -0.04208 AFIX 43 H111 2 0.768153 0.018902 0.550898 21.00000 -1.20000 AFIX 0 C112 1 0.767700 0.038497 0.445965 21.00000 0.08083 0.13124 = 0.06094 0.00412 -0.00427 -0.02133 AFIX 43 H112 2 0.751242 -0.025427 0.435934 21.00000 -1.20000 AFIX 66 PART 2 C18 1 0.774427 0.002138 0.503471 -21.00000 0.07621 0.09918 = 0.05774 0.00066 -0.00718 0.00377 AFIX 43 H18 2 0.766658 -0.067777 0.530886 -21.00000 -1.20000 AFIX 65 C1A 1 0.769233 -0.004385 0.432170 -21.00000 0.06046 0.08301 = 0.05702 0.00164 -0.00679 0.00943 AFIX 43 H1A 2 0.757914 -0.078758 0.410855 -21.00000 -1.20000 AFIX 65 PART 0 C107 1 0.780601 0.097911 0.392056 11.00000 0.05030 0.07673 = 0.06174 0.00117 -0.00182 0.01928 PART 2 C1B 1 0.797163 0.206730 0.423243 -21.00000 0.10850 0.09372 = 0.06964 -0.00068 -0.00705 -0.01005 AFIX 43 H1B 2 0.804932 0.276645 0.395827 -21.00000 -1.20000 AFIX 65 C1C 1 0.802356 0.213254 0.494544 -21.00000 0.11411 0.10437 = 0.06922 -0.00151 -0.00526 -0.00851 AFIX 43 H1C 2 0.813675 0.287628 0.515859 -21.00000 -1.20000 AFIX 65 C1D 1 0.790989 0.110959 0.534658 -21.00000 0.10950 0.10882 = 0.06462 0.00001 -0.01302 -0.01305 AFIX 43 H1D 2 0.794539 0.115418 0.583389 -21.00000 -1.20000 AFIX 0 PART 0 C7 1 0.719957 0.093758 0.161348 11.00000 0.06044 0.08236 = 0.08134 -0.02056 0.00249 0.02062 HKLF 4 REM g_a.res in P2(1)/c REM R1 = 0.0705 for 6196 Fo > 4sig(Fo) and 0.1652 for all 13930 data REM 1098 parameters refined using 134 restraints END WGHT 0.1195 0.0000 REM Highest difference peak 0.333, deepest hole -0.507, 1-sigma level 0.059 Q1 1 0.7838 0.5439 0.5967 11.00000 0.05 0.33 Q2 1 0.7033 0.1069 0.1567 11.00000 0.05 0.32 ; _shelx_res_checksum 82167 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 N1 N 0.71948(8) 0.6555(4) 0.3806(2) 0.0608(10) Uani 1 1 d . . . . . N2 N 0.74961(8) 0.6175(4) 0.2960(2) 0.0543(10) Uani 1 1 d . . . . . N3 N 0.87035(10) 0.6318(5) 0.0638(3) 0.0954(17) Uani 1 1 d . . . . . C1 C 0.61943(10) 0.7870(5) 0.2611(3) 0.0676(14) Uani 1 1 d . . . . . H1 H 0.6074 0.8146 0.2201 0.081 Uiso 1 1 calc R U . . . C2 C 0.60626(10) 0.7896(5) 0.3221(3) 0.0628(13) Uani 1 1 d . . . . . H2 H 0.5854 0.8221 0.3236 0.075 Uiso 1 1 calc R U . . . C3 C 0.62283(11) 0.7460(5) 0.3800(3) 0.0667(14) Uani 1 1 d . . . . . H3 H 0.6134 0.7460 0.4221 0.080 Uiso 1 1 calc R U . . . C4 C 0.65425(11) 0.7000(5) 0.3789(3) 0.0615(13) Uani 1 1 d . . . . . H4 H 0.6657 0.6692 0.4201 0.074 Uiso 1 1 calc R U . . . C5 C 0.66799(9) 0.7003(4) 0.3181(2) 0.0507(11) Uani 1 1 d . . . . . C6 C 0.65022(10) 0.7447(5) 0.2583(3) 0.0646(13) Uani 1 1 d . . . . . H6 H 0.6592 0.7459 0.2158 0.078 Uiso 1 1 calc R U . . . C95 C 0.70097(9) 0.6611(4) 0.3178(2) 0.0493(11) Uani 1 1 d . . . . . C8 C 0.71963(9) 0.6372(4) 0.2653(2) 0.0517(11) Uani 1 1 d . . . . . C9 C 0.71115(9) 0.6221(5) 0.1902(2) 0.0517(11) Uani 1 1 d . . . . . C10 C 0.69311(12) 0.5129(6) 0.1661(3) 0.0751(15) Uani 1 1 d . . . . . H10 H 0.6872 0.4454 0.1972 0.090 Uiso 1 1 calc R U . . . C11 C 0.68357(14) 0.5012(7) 0.0959(3) 0.0927(18) Uani 1 1 d . . . . . H11 H 0.6711 0.4255 0.0797 0.111 Uiso 1 1 calc R U . . . C12 C 0.69177(15) 0.5965(8) 0.0501(3) 0.098(2) Uani 1 1 d . . . . . H12 H 0.6851 0.5875 0.0025 0.117 Uiso 1 1 calc R U . . . C13 C 0.70971(15) 0.7053(8) 0.0734(3) 0.106(2) Uani 1 1 d . . . . . H13 H 0.7156 0.7720 0.0418 0.127 Uiso 1 1 calc R U . . . C14 C 0.71940(12) 0.7186(6) 0.1430(3) 0.0840(17) Uani 1 1 d . . . . . H14 H 0.7318 0.7947 0.1586 0.101 Uiso 1 1 calc R U . . . C15 C 0.74829(9) 0.6300(5) 0.3666(2) 0.0508(11) Uani 1 1 d . . . . . C16 C 0.77406(8) 0.6173(5) 0.4198(3) 0.0676(14) Uani 1 1 d D U . . . C17 C 0.76910(12) 0.5798(6) 0.4862(3) 0.0743(15) Uani 1 1 d . . . . . H17 H 0.7486 0.5543 0.4962 0.089 Uiso 1 1 calc R U . . . N8 N 0.79371(13) 0.5789(6) 0.5389(3) 0.1150(19) Uani 1 1 d . U . . . C19 C 0.82348(13) 0.6102(6) 0.5207(3) 0.0849(17) Uani 1 1 d . U . . . H19 H 0.8411 0.6076 0.5541 0.102 Uiso 1 1 calc R U . . . C20 C 0.82708(12) 0.6451(6) 0.4531(3) 0.0882(18) Uani 1 1 d . . . . . H20 H 0.8475 0.6680 0.4420 0.106 Uiso 1 1 calc R U . . . C21 C 0.80368(8) 0.6488(5) 0.4026(2) 0.0621(13) Uani 1 1 d D U . . . H21 H 0.8073 0.6721 0.3568 0.075 Uiso 1 1 calc R U . . . C22 C 0.77653(9) 0.5813(5) 0.2606(2) 0.0497(11) Uani 1 1 d . . . . . C23 C 0.79222(10) 0.6792(5) 0.2278(3) 0.0619(13) Uani 1 1 d . . . . . H23 H 0.7850 0.7708 0.2271 0.074 Uiso 1 1 calc R U . . . C24 C 0.81854(10) 0.6451(5) 0.1957(2) 0.0570(12) Uani 1 1 d . . . . . H24 H 0.8292 0.7134 0.1726 0.068 Uiso 1 1 calc R U . . . C25 C 0.82942(9) 0.5123(4) 0.1968(2) 0.0485(11) Uani 1 1 d . . . . . C26 C 0.81273(10) 0.4134(5) 0.2295(3) 0.0610(13) Uani 1 1 d . . . . . H26 H 0.8197 0.3215 0.2304 0.073 Uiso 1 1 calc R U . . . C27 C 0.78641(10) 0.4475(5) 0.2602(3) 0.0588(13) Uani 1 1 d . . . . . H27 H 0.7749 0.3789 0.2812 0.071 Uiso 1 1 calc R U . . . C28 C 0.85855(9) 0.4770(4) 0.1654(2) 0.0503(11) Uani 1 1 d . . . . . C29 C 0.86540(10) 0.5626(5) 0.1087(3) 0.0645(14) Uani 1 1 d . . . . . C30 C 0.87772(9) 0.3753(4) 0.1887(2) 0.0513(11) Uani 1 1 d . . . . . H30 H 0.8705 0.3250 0.2256 0.062 Uiso 1 1 calc R U . . . C31 C 0.90769(9) 0.3283(4) 0.1673(2) 0.0461(10) Uani 1 1 d . . . . . C32 C 0.92065(10) 0.3693(5) 0.1080(2) 0.0537(12) Uani 1 1 d . . . . . H32 H 0.9093 0.4292 0.0766 0.064 Uiso 1 1 calc R U . . . C33 C 0.95002(9) 0.3234(4) 0.0944(2) 0.0520(11) Uani 1 1 d . . . . . H33 H 0.9588 0.3558 0.0546 0.062 Uiso 1 1 calc R U . . . C34 C 0.96677(9) 0.2322(4) 0.1370(2) 0.0456(10) Uani 1 1 d . . . . . C35 C 0.95377(9) 0.1891(4) 0.1958(2) 0.0476(11) Uani 1 1 d . . . . . H35 H 0.9648 0.1260 0.2261 0.057 Uiso 1 1 calc R U . . . C36 C 0.92481(9) 0.2374(4) 0.2106(2) 0.0474(11) Uani 1 1 d . . . . . H36 H 0.9164 0.2077 0.2514 0.057 Uiso 1 1 calc R U . . . C37 C 0.99902(9) 0.1881(4) 0.1214(2) 0.0452(10) Uani 1 1 d . . . . . C38 C 1.00817(9) 0.0562(4) 0.1251(2) 0.0466(10) Uani 1 1 d . . . . . C39 C 1.04184(10) 0.0156(4) 0.1216(2) 0.0484(11) Uani 1 1 d . . . . . C40 C 1.06599(10) 0.0785(5) 0.1618(2) 0.0548(12) Uani 1 1 d . . . . . H40 H 1.0613 0.1481 0.1930 0.066 Uiso 1 1 calc R U . . . C41 C 1.09697(11) 0.0417(5) 0.1574(3) 0.0659(14) Uani 1 1 d . . . . . H41 H 1.1133 0.0857 0.1854 0.079 Uiso 1 1 calc R U . . . C42 C 1.10405(12) -0.0584(6) 0.1124(3) 0.0764(16) Uani 1 1 d . . . . . H42 H 1.1253 -0.0821 0.1085 0.092 Uiso 1 1 calc R U . . . C43 C 1.08041(12) -0.1244(5) 0.0728(3) 0.0680(14) Uani 1 1 d . . . . . H43 H 1.0853 -0.1950 0.0423 0.082 Uiso 1 1 calc R U . . . C44 C 1.04941(10) -0.0880(4) 0.0774(2) 0.0553(12) Uani 1 1 d . . . . . H44 H 1.0332 -0.1342 0.0501 0.066 Uiso 1 1 calc R U . . . C45 C 0.98604(10) -0.0584(4) 0.1342(2) 0.0469(10) Uani 1 1 d . . . . . C46 C 0.99438(10) -0.1618(4) 0.1800(2) 0.0536(12) Uani 1 1 d . . . . . H46 H 1.0147 -0.1612 0.2042 0.064 Uiso 1 1 calc R U . . . C47 C 0.97377(11) -0.2674(5) 0.1916(2) 0.0592(12) Uani 1 1 d . . . . . H47 H 0.9799 -0.3375 0.2236 0.071 Uiso 1 1 calc R U . . . C48 C 0.94474(11) -0.2686(5) 0.1566(3) 0.0621(13) Uani 1 1 d . . . . . H48 H 0.9305 -0.3398 0.1647 0.074 Uiso 1 1 calc R U . . . C49 C 0.93571(11) -0.1678(5) 0.1096(3) 0.0614(13) Uani 1 1 d . . . . . H49 H 0.9155 -0.1706 0.0849 0.074 Uiso 1 1 calc R U . . . C50 C 0.95605(10) -0.0628(4) 0.0985(2) 0.0538(11) Uani 1 1 d . . . . . H50 H 0.9497 0.0070 0.0665 0.065 Uiso 1 1 calc R U . . . C51 C 1.01959(9) 0.3001(4) 0.1021(2) 0.0473(10) Uani 1 1 d . . . . . C52 C 1.02112(10) 0.4239(4) 0.1379(2) 0.0542(12) Uani 1 1 d . . . . . H52 H 1.0082 0.4373 0.1741 0.065 Uiso 1 1 calc R U . . . C53 C 1.04094(11) 0.5263(5) 0.1218(3) 0.0621(13) Uani 1 1 d . . . . . H53 H 1.0415 0.6098 0.1465 0.074 Uiso 1 1 calc R U . . . C54 C 1.06017(12) 0.5077(5) 0.0693(3) 0.0662(14) Uani 1 1 d . . . . . H54 H 1.0749 0.5757 0.0597 0.079 Uiso 1 1 calc R U . . . C55 C 1.05764(11) 0.3898(5) 0.0312(3) 0.0646(14) Uani 1 1 d . . . . . H55 H 1.0700 0.3789 -0.0063 0.077 Uiso 1 1 calc R U . . . C56 C 1.03762(10) 0.2877(5) 0.0467(2) 0.0576(12) Uani 1 1 d . . . . . H56 H 1.0360 0.2076 0.0193 0.069 Uiso 1 1 calc R U . . . N4 N 0.61022(8) 0.0644(4) 0.4818(2) 0.0596(11) Uani 1 1 d . . . . . N5 N 0.74404(7) 0.1020(4) 0.2851(2) 0.0516(9) Uani 1 1 d . . . . . N0AA N 0.77501(8) 0.0587(4) 0.2029(2) 0.0621(11) Uani 1 1 d . . . . . C57 C 0.37987(10) 0.7564(5) 0.3027(3) 0.0597(13) Uani 1 1 d . . . . . H57 H 0.3587 0.7799 0.2887 0.072 Uiso 1 1 calc R U . . . C58 C 0.39667(9) 0.8299(5) 0.3529(3) 0.0566(12) Uani 1 1 d . . . . . H58 H 0.3872 0.9051 0.3736 0.068 Uiso 1 1 calc R U . . . C59 C 0.42758(9) 0.7947(4) 0.3737(2) 0.0459(10) Uani 1 1 d . . . . . H59 H 0.4391 0.8464 0.4087 0.055 Uiso 1 1 calc R U . . . C60 C 0.44187(8) 0.6855(4) 0.3444(2) 0.0396(10) Uani 1 1 d . . . . . C61 C 0.42437(9) 0.6135(4) 0.2931(2) 0.0445(10) Uani 1 1 d . . . . . H61 H 0.4338 0.5389 0.2719 0.053 Uiso 1 1 calc R U . . . C62 C 0.39373(9) 0.6473(5) 0.2722(2) 0.0525(11) Uani 1 1 d . . . . . H62 H 0.3822 0.5961 0.2371 0.063 Uiso 1 1 calc R U . . . C63 C 0.47544(8) 0.6503(4) 0.3652(2) 0.0389(9) Uani 1 1 d . . . . . C64 C 0.48511(8) 0.5205(4) 0.37799(19) 0.0370(9) Uani 1 1 d . . . . . C65 C 0.46279(8) 0.4067(4) 0.3868(2) 0.0376(9) Uani 1 1 d . . . . . C66 C 0.43733(9) 0.4234(4) 0.4257(2) 0.0434(10) Uani 1 1 d . . . . . H66 H 0.4339 0.5089 0.4464 0.052 Uiso 1 1 calc R U . . . C67 C 0.41713(10) 0.3166(5) 0.4343(2) 0.0536(12) Uani 1 1 d . . . . . H67 H 0.3999 0.3297 0.4607 0.064 Uiso 1 1 calc R U . . . C68 C 0.42162(10) 0.1922(5) 0.4052(3) 0.0588(12) Uani 1 1 d . . . . . H68 H 0.4077 0.1191 0.4119 0.071 Uiso 1 1 calc R U . . . C69 C 0.44641(10) 0.1733(4) 0.3662(2) 0.0562(12) Uani 1 1 d . . . . . H69 H 0.4494 0.0875 0.3453 0.067 Uiso 1 1 calc R U . . . C70 C 0.46702(9) 0.2794(4) 0.3575(2) 0.0460(10) Uani 1 1 d . . . . . H70 H 0.4843 0.2651 0.3311 0.055 Uiso 1 1 calc R U . . . C71 C 0.49723(8) 0.7691(4) 0.3682(2) 0.0379(9) Uani 1 1 d . . . . . C72 C 0.49548(9) 0.8622(4) 0.3145(2) 0.0450(10) Uani 1 1 d . . . . . H72 H 0.4803 0.8501 0.2762 0.054 Uiso 1 1 calc R U . . . C73 C 0.51574(9) 0.9732(4) 0.3162(2) 0.0486(11) Uani 1 1 d . . . . . H73 H 0.5149 1.0338 0.2781 0.058 Uiso 1 1 calc R U . . . C74 C 0.53682(9) 0.9960(4) 0.3722(2) 0.0512(11) Uani 1 1 d . . . . . H74 H 0.5501 1.0735 0.3737 0.061 Uiso 1 1 calc R U . . . C75 C 0.53861(9) 0.9046(4) 0.4269(2) 0.0491(11) Uani 1 1 d . . . . . H75 H 0.5533 0.9190 0.4659 0.059 Uiso 1 1 calc R U . . . C76 C 0.51895(9) 0.7931(4) 0.4243(2) 0.0452(10) Uani 1 1 d . . . . . H76 H 0.5203 0.7312 0.4619 0.054 Uiso 1 1 calc R U . . . C77 C 0.51902(8) 0.4811(4) 0.3815(2) 0.0375(9) Uani 1 1 d . . . . . C78 C 0.53818(8) 0.5303(4) 0.3331(2) 0.0396(9) Uani 1 1 d . . . . . H78 H 0.5300 0.5953 0.3000 0.048 Uiso 1 1 calc R U . . . C79 C 0.56867(8) 0.4863(4) 0.3325(2) 0.0416(10) Uani 1 1 d . . . . . H79 H 0.5811 0.5211 0.2987 0.050 Uiso 1 1 calc R U . . . C80 C 0.58169(8) 0.3918(4) 0.3803(2) 0.0375(9) Uani 1 1 d . . . . . C81 C 0.56276(8) 0.3457(4) 0.4298(2) 0.0414(10) Uani 1 1 d . . . . . H81 H 0.5712 0.2840 0.4642 0.050 Uiso 1 1 calc R U . . . C82 C 0.53224(8) 0.3878(4) 0.4296(2) 0.0419(10) Uani 1 1 d . . . . . H82 H 0.5198 0.3525 0.4632 0.050 Uiso 1 1 calc R U . . . C83 C 0.61366(8) 0.3483(4) 0.3724(2) 0.0416(10) Uani 1 1 d . . . . . H83 H 0.6245 0.4053 0.3433 0.050 Uiso 1 1 calc R U . . . C84 C 0.63068(8) 0.2418(4) 0.3988(2) 0.0388(9) Uani 1 1 d . . . . . C85 C 0.61849(8) 0.1443(4) 0.4444(2) 0.0441(10) Uani 1 1 d . . . . . C86 C 0.66173(8) 0.2060(4) 0.3756(2) 0.0400(9) Uani 1 1 d . . . . . C87 C 0.68150(9) 0.3081(4) 0.3543(2) 0.0502(11) Uani 1 1 d . . . . . H87 H 0.6762 0.4012 0.3595 0.060 Uiso 1 1 calc R U . . . C88 C 0.70884(9) 0.2735(4) 0.3257(2) 0.0523(11) Uani 1 1 d . . . . . H88 H 0.7222 0.3427 0.3112 0.063 Uiso 1 1 calc R U . . . C89 C 0.71650(9) 0.1379(4) 0.3184(2) 0.0462(11) Uani 1 1 d . . . . . C90 C 0.69785(9) 0.0373(4) 0.3414(2) 0.0537(12) Uani 1 1 d . . . . . H90 H 0.7035 -0.0557 0.3373 0.064 Uiso 1 1 calc R U . . . C91 C 0.67087(9) 0.0717(4) 0.3704(2) 0.0473(11) Uani 1 1 d . . . . . H91 H 0.6583 0.0018 0.3872 0.057 Uiso 1 1 calc R U . . . C92 C 0.74586(10) 0.0876(5) 0.2153(2) 0.0535(12) Uani 1 1 d . . . . . C94 C 0.72601(16) 0.1467(7) 0.0971(4) 0.1036(16) Uani 1 1 d . U . . . H94 H 0.7460 0.1832 0.0900 0.124 Uiso 1 1 calc R U . . . N7 N 0.70097(14) 0.1437(6) 0.0425(3) 0.1219(14) Uani 1 1 d . U . . . C96 C 0.67298(17) 0.0917(7) 0.0581(4) 0.1096(14) Uani 1 1 d . U . . . H96 H 0.6560 0.0867 0.0231 0.132 Uiso 1 1 calc R U . . . C97 C 0.66866(15) 0.0470(6) 0.1221(3) 0.0932(14) Uani 1 1 d . U . . . H97 H 0.6488 0.0121 0.1311 0.112 Uiso 1 1 calc R U . . . C98 C 0.69207(11) 0.0512(5) 0.1735(3) 0.0688(13) Uani 1 1 d . U . . . H98 H 0.6883 0.0231 0.2185 0.083 Uiso 1 1 calc R U . . . C99 C 0.79250(9) 0.0543(4) 0.2664(2) 0.0504(11) Uani 1 1 d . . . . . C100 C 0.82551(10) 0.0123(5) 0.2685(3) 0.0625(13) Uani 1 1 d . . . . . C101 C 0.84141(11) 0.0246(5) 0.2101(3) 0.0719(15) Uani 1 1 d . . . . . H101 H 0.8313 0.0653 0.1697 0.086 Uiso 1 1 calc R U . . . C102 C 0.87206(12) -0.0221(6) 0.2102(4) 0.0849(18) Uani 1 1 d . . . . . H102 H 0.8826 -0.0135 0.1698 0.102 Uiso 1 1 calc R U . . . C103 C 0.88740(12) -0.0810(6) 0.2685(4) 0.088(2) Uani 1 1 d . . . . . H103 H 0.9083 -0.1137 0.2683 0.106 Uiso 1 1 calc R U . . . C104 C 0.87161(12) -0.0912(6) 0.3271(4) 0.094(2) Uani 1 1 d . . . . . H104 H 0.8819 -0.1291 0.3681 0.113 Uiso 1 1 calc R U . . . C105 C 0.84131(11) -0.0469(6) 0.3260(3) 0.0818(17) Uani 1 1 d . . . . . H105 H 0.8307 -0.0572 0.3663 0.098 Uiso 1 1 calc R U . . . C106 C 0.77386(9) 0.0806(4) 0.3173(2) 0.0512(11) Uani 1 1 d . . . . . C108 C 0.8042(4) 0.1967(13) 0.4119(7) 0.080(3) Uani 0.56(3) 1 d D U P A 1 H108 H 0.8132 0.2455 0.3767 0.096 Uiso 0.56(3) 1 calc R U P A 1 C109 C 0.8148(4) 0.2258(16) 0.4811(7) 0.091(4) Uani 0.56(3) 1 d D U P A 1 H109 H 0.8317 0.2872 0.4924 0.110 Uiso 0.56(3) 1 calc R U P A 1 C110 C 0.7999(3) 0.162(2) 0.5315(7) 0.092(4) Uani 0.56(3) 1 d D U P A 1 H110 H 0.8055 0.1846 0.5784 0.111 Uiso 0.56(3) 1 calc R U P A 1 C111 C 0.7773(4) 0.066(3) 0.5155(7) 0.119(6) Uani 0.56(3) 1 d D U P A 1 H111 H 0.7682 0.0189 0.5509 0.143 Uiso 0.56(3) 1 calc R U P A 1 C112 C 0.7677(3) 0.038(2) 0.4460(7) 0.092(4) Uani 0.56(3) 1 d D U P A 1 H112 H 0.7512 -0.0254 0.4359 0.110 Uiso 0.56(3) 1 calc R U P A 1 C18 C 0.7744(4) 0.0021(18) 0.5035(5) 0.079(4) Uani 0.44(3) 1 d DG U P A 2 H18 H 0.7667 -0.0678 0.5309 0.094 Uiso 0.44(3) 1 calc R U P A 2 C1A C 0.7692(2) -0.0044(11) 0.4322(5) 0.068(3) Uani 0.44(3) 1 d DG U P A 2 H1A H 0.7579 -0.0788 0.4109 0.081 Uiso 0.44(3) 1 calc R U P A 2 C107 C 0.78060(10) 0.0979(5) 0.3921(2) 0.0634(11) Uani 1 1 d DG U . . . C1B C 0.7972(4) 0.2067(8) 0.4232(6) 0.092(6) Uani 0.44(3) 1 d DG U P A 2 H1B H 0.8049 0.2766 0.3958 0.110 Uiso 0.44(3) 1 calc R U P A 2 C1C C 0.8024(6) 0.2133(13) 0.4945(6) 0.097(6) Uani 0.44(3) 1 d DG U P A 2 H1C H 0.8137 0.2876 0.5159 0.116 Uiso 0.44(3) 1 calc R U P A 2 C1D C 0.7910(6) 0.1110(18) 0.5347(3) 0.096(6) Uani 0.44(3) 1 d DG U P A 2 H1D H 0.7945 0.1154 0.5834 0.115 Uiso 0.44(3) 1 calc R U P A 2 C7 C 0.71996(12) 0.0938(6) 0.1613(3) 0.0750(13) Uani 1 1 d . U . . . 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 N1 0.052(2) 0.059(3) 0.071(3) -0.007(2) 0.0030(19) 0.0054(19) N2 0.041(2) 0.056(2) 0.066(3) -0.004(2) 0.0077(18) 0.0014(17) N3 0.066(3) 0.099(4) 0.127(5) 0.053(3) 0.041(3) 0.028(3) C1 0.045(3) 0.071(3) 0.086(4) -0.003(3) 0.000(2) 0.008(2) C2 0.042(3) 0.059(3) 0.089(4) -0.007(3) 0.016(3) 0.000(2) C3 0.053(3) 0.061(3) 0.090(4) -0.002(3) 0.029(3) -0.003(2) C4 0.068(3) 0.049(3) 0.069(3) 0.000(3) 0.014(3) -0.001(2) C5 0.042(2) 0.041(2) 0.070(3) -0.004(2) 0.013(2) -0.0003(19) C6 0.050(3) 0.073(3) 0.071(4) -0.005(3) 0.005(2) 0.015(2) C95 0.046(2) 0.045(3) 0.057(3) -0.001(2) 0.003(2) 0.003(2) C8 0.044(2) 0.044(3) 0.067(3) -0.005(2) 0.001(2) 0.000(2) C9 0.033(2) 0.053(3) 0.069(3) 0.002(3) 0.006(2) 0.000(2) C10 0.074(3) 0.071(4) 0.077(4) 0.000(3) -0.009(3) -0.012(3) C11 0.095(4) 0.098(5) 0.079(5) -0.016(4) -0.016(3) -0.015(4) C12 0.096(5) 0.132(6) 0.064(4) -0.005(4) -0.002(3) -0.013(4) C13 0.101(5) 0.142(6) 0.073(5) 0.029(5) 0.001(4) -0.030(5) C14 0.076(4) 0.092(4) 0.083(4) 0.021(4) 0.002(3) -0.026(3) C15 0.039(2) 0.057(3) 0.056(3) -0.003(2) 0.006(2) 0.001(2) C16 0.049(2) 0.076(4) 0.078(4) -0.012(3) 0.005(2) 0.002(2) C17 0.060(3) 0.106(5) 0.056(4) 0.011(3) 0.001(3) 0.006(3) N8 0.091(4) 0.130(5) 0.121(5) -0.012(4) -0.004(3) 0.009(3) C19 0.067(4) 0.109(5) 0.076(4) -0.007(4) -0.007(3) -0.010(3) C20 0.061(3) 0.112(5) 0.089(5) 0.001(4) 0.000(3) -0.007(3) C21 0.048(2) 0.092(4) 0.045(3) 0.002(3) -0.001(2) -0.009(3) C22 0.040(2) 0.052(3) 0.058(3) -0.004(2) 0.011(2) -0.001(2) C23 0.047(3) 0.046(3) 0.095(4) 0.003(3) 0.016(2) 0.005(2) C24 0.047(2) 0.046(3) 0.080(4) 0.007(3) 0.012(2) -0.003(2) C25 0.035(2) 0.044(3) 0.066(3) -0.003(2) 0.003(2) 0.0008(19) C26 0.043(2) 0.046(3) 0.096(4) 0.006(3) 0.019(2) 0.002(2) C27 0.048(3) 0.045(3) 0.087(4) 0.004(3) 0.019(2) 0.000(2) C28 0.037(2) 0.049(3) 0.065(3) 0.002(2) 0.007(2) -0.003(2) C29 0.041(3) 0.064(3) 0.091(4) 0.013(3) 0.017(3) 0.014(2) C30 0.044(2) 0.046(3) 0.064(3) 0.004(2) 0.005(2) 0.002(2) C31 0.040(2) 0.043(2) 0.055(3) 0.000(2) 0.004(2) -0.0011(19) C32 0.048(3) 0.056(3) 0.057(3) 0.008(2) 0.007(2) 0.010(2) C33 0.049(3) 0.052(3) 0.056(3) 0.009(2) 0.010(2) 0.007(2) C34 0.044(2) 0.038(2) 0.055(3) 0.001(2) 0.007(2) 0.0022(19) C35 0.041(2) 0.048(3) 0.054(3) 0.003(2) 0.0050(19) 0.0039(19) C36 0.043(2) 0.046(3) 0.053(3) 0.001(2) 0.0051(19) -0.001(2) C37 0.042(2) 0.044(3) 0.050(3) 0.003(2) 0.0071(19) 0.0057(19) C38 0.048(2) 0.045(3) 0.047(3) 0.000(2) 0.0058(19) 0.004(2) C39 0.051(3) 0.046(3) 0.050(3) 0.004(2) 0.013(2) 0.006(2) C40 0.055(3) 0.057(3) 0.053(3) 0.003(2) 0.009(2) 0.002(2) C41 0.048(3) 0.067(3) 0.083(4) 0.011(3) 0.003(2) 0.001(2) C42 0.058(3) 0.069(4) 0.105(5) 0.011(3) 0.026(3) 0.015(3) C43 0.067(3) 0.052(3) 0.088(4) -0.007(3) 0.024(3) 0.009(3) C44 0.053(3) 0.048(3) 0.068(3) 0.001(2) 0.019(2) 0.005(2) C45 0.054(3) 0.040(2) 0.048(3) -0.003(2) 0.008(2) 0.000(2) C46 0.050(3) 0.050(3) 0.061(3) 0.004(2) 0.007(2) 0.005(2) C47 0.061(3) 0.048(3) 0.071(3) 0.007(2) 0.017(3) 0.000(2) C48 0.066(3) 0.053(3) 0.070(4) -0.004(3) 0.019(3) -0.008(2) C49 0.055(3) 0.060(3) 0.070(4) -0.014(3) 0.008(2) -0.005(2) C50 0.057(3) 0.045(3) 0.059(3) -0.004(2) 0.005(2) 0.000(2) C51 0.048(2) 0.045(3) 0.049(3) 0.003(2) 0.006(2) 0.005(2) C52 0.059(3) 0.046(3) 0.059(3) -0.006(2) 0.013(2) 0.000(2) C53 0.074(3) 0.045(3) 0.069(4) -0.003(3) 0.014(3) -0.010(2) C54 0.073(3) 0.057(3) 0.070(4) 0.005(3) 0.011(3) -0.014(3) C55 0.078(3) 0.053(3) 0.067(4) 0.002(3) 0.027(3) -0.005(3) C56 0.068(3) 0.046(3) 0.060(3) -0.002(2) 0.017(2) -0.002(2) N4 0.046(2) 0.061(3) 0.074(3) 0.016(2) 0.0133(19) 0.0042(19) N5 0.0365(19) 0.053(2) 0.066(3) -0.001(2) 0.0071(17) 0.0103(16) N0AA 0.051(2) 0.064(3) 0.072(3) -0.003(2) 0.010(2) 0.0087(19) C57 0.035(2) 0.059(3) 0.083(4) 0.004(3) -0.004(2) 0.007(2) C58 0.044(2) 0.046(3) 0.081(4) 0.000(3) 0.009(2) 0.006(2) C59 0.036(2) 0.041(2) 0.060(3) -0.003(2) 0.0016(19) 0.0004(18) C60 0.033(2) 0.039(2) 0.047(3) 0.007(2) 0.0031(17) 0.0022(17) C61 0.040(2) 0.048(3) 0.045(3) 0.002(2) 0.0015(18) 0.0022(19) C62 0.044(2) 0.056(3) 0.055(3) 0.004(2) -0.011(2) -0.002(2) C63 0.034(2) 0.044(2) 0.040(2) 0.003(2) 0.0062(17) 0.0006(18) C64 0.033(2) 0.038(2) 0.040(2) 0.0012(19) 0.0040(16) 0.0009(17) C65 0.033(2) 0.038(2) 0.041(2) 0.0050(19) -0.0004(17) -0.0011(17) C66 0.040(2) 0.048(3) 0.043(3) -0.002(2) 0.0053(18) 0.0001(19) C67 0.044(2) 0.063(3) 0.054(3) 0.010(3) 0.007(2) -0.006(2) C68 0.054(3) 0.045(3) 0.077(4) 0.009(3) 0.008(2) -0.013(2) C69 0.058(3) 0.035(2) 0.075(3) -0.003(2) 0.006(2) -0.006(2) C70 0.044(2) 0.036(2) 0.058(3) -0.004(2) 0.0035(19) -0.0024(19) C71 0.036(2) 0.031(2) 0.048(3) 0.0023(19) 0.0061(17) 0.0016(17) C72 0.037(2) 0.045(2) 0.053(3) 0.003(2) 0.0054(18) 0.0026(19) C73 0.048(2) 0.040(2) 0.060(3) 0.007(2) 0.013(2) 0.002(2) C74 0.039(2) 0.043(3) 0.072(3) -0.006(2) 0.007(2) -0.0045(19) C75 0.047(2) 0.052(3) 0.047(3) -0.002(2) 0.0017(19) -0.009(2) C76 0.044(2) 0.042(2) 0.049(3) 0.003(2) 0.0035(19) -0.0037(19) C77 0.033(2) 0.035(2) 0.045(3) -0.0024(19) 0.0046(17) -0.0001(17) C78 0.036(2) 0.036(2) 0.047(3) 0.003(2) 0.0028(17) 0.0039(17) C79 0.035(2) 0.036(2) 0.053(3) 0.004(2) 0.0056(18) 0.0001(17) C80 0.0311(19) 0.035(2) 0.046(3) -0.0038(19) 0.0035(17) -0.0002(16) C81 0.038(2) 0.042(2) 0.043(3) 0.001(2) -0.0001(18) 0.0046(18) C82 0.037(2) 0.044(2) 0.045(3) 0.002(2) 0.0048(17) 0.0036(18) C83 0.035(2) 0.039(2) 0.052(3) 0.000(2) 0.0053(18) 0.0000(18) C84 0.0295(19) 0.040(2) 0.048(3) -0.003(2) 0.0045(17) -0.0020(17) C85 0.031(2) 0.049(3) 0.053(3) 0.002(2) 0.0032(19) 0.0077(19) C86 0.0290(19) 0.042(2) 0.048(3) 0.002(2) -0.0016(17) 0.0058(18) C87 0.038(2) 0.043(3) 0.070(3) 0.000(2) 0.011(2) 0.0033(19) C88 0.042(2) 0.046(3) 0.070(3) 0.006(2) 0.013(2) 0.000(2) C89 0.034(2) 0.050(3) 0.055(3) -0.002(2) 0.0047(18) 0.008(2) C90 0.040(2) 0.040(3) 0.082(4) -0.003(2) 0.010(2) 0.006(2) C91 0.038(2) 0.039(2) 0.065(3) 0.003(2) 0.007(2) 0.0003(19) C92 0.045(3) 0.055(3) 0.061(3) -0.007(2) 0.009(2) 0.010(2) C94 0.1036(18) 0.1047(19) 0.1027(18) 0.0008(10) 0.0116(9) 0.0010(10) N7 0.1195(15) 0.1243(17) 0.1216(16) 0.0005(10) 0.0098(9) -0.0016(9) C96 0.1117(16) 0.1100(18) 0.1066(16) -0.0004(9) 0.0072(9) 0.0042(9) C97 0.0893(16) 0.0944(17) 0.0947(16) -0.0034(9) 0.0023(9) 0.0015(10) C98 0.051(2) 0.092(4) 0.066(2) -0.012(2) 0.0174(17) 0.007(2) C99 0.036(2) 0.051(3) 0.064(3) 0.001(2) 0.007(2) 0.009(2) C100 0.044(3) 0.053(3) 0.090(4) -0.008(3) 0.004(3) 0.003(2) C101 0.055(3) 0.068(3) 0.094(4) -0.019(3) 0.020(3) -0.005(3) C102 0.047(3) 0.078(4) 0.133(6) -0.024(4) 0.025(3) 0.001(3) C103 0.040(3) 0.073(4) 0.152(6) -0.015(4) 0.011(4) 0.008(3) C104 0.045(3) 0.095(5) 0.140(6) 0.001(4) -0.009(3) 0.018(3) C105 0.052(3) 0.086(4) 0.106(5) 0.008(4) -0.001(3) 0.016(3) C106 0.037(2) 0.050(3) 0.066(3) 0.004(2) 0.000(2) 0.0043(19) C108 0.070(4) 0.088(5) 0.077(4) -0.001(4) -0.008(3) 0.006(4) C109 0.079(7) 0.113(7) 0.079(4) -0.006(4) -0.009(4) 0.007(5) C110 0.072(6) 0.122(11) 0.078(5) 0.000(4) -0.014(4) 0.007(6) C111 0.118(8) 0.173(13) 0.063(4) -0.002(4) -0.008(3) -0.042(10) C112 0.081(6) 0.131(8) 0.061(3) 0.004(4) -0.004(3) -0.021(6) C18 0.076(9) 0.099(8) 0.058(4) 0.001(4) -0.007(4) 0.004(6) C1A 0.060(7) 0.083(5) 0.057(4) 0.002(4) -0.007(4) 0.009(5) C107 0.050(2) 0.077(3) 0.062(2) 0.001(2) -0.0018(17) 0.0193(19) C1B 0.109(13) 0.094(6) 0.070(5) -0.001(4) -0.007(5) -0.010(8) C1C 0.114(15) 0.104(7) 0.069(5) -0.002(4) -0.005(5) -0.009(8) C1D 0.109(14) 0.109(8) 0.065(5) 0.000(4) -0.013(5) -0.013(8) C7 0.060(3) 0.082(4) 0.081(3) -0.021(3) 0.002(3) 0.021(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 _geom_angle_publ_flag C15 N1 C95 106.9(4) . . ? C8 N2 C15 107.1(3) . . ? C8 N2 C22 125.5(4) . . ? C15 N2 C22 127.3(3) . . ? C2 C1 H1 119.6 . . ? C2 C1 C6 120.9(5) . . ? C6 C1 H1 119.6 . . ? C1 C2 H2 120.1 . . ? C3 C2 C1 119.8(4) . . ? C3 C2 H2 120.1 . . ? C2 C3 H3 119.6 . . ? C2 C3 C4 120.8(5) . . ? C4 C3 H3 119.6 . . ? C3 C4 H4 120.1 . . ? C5 C4 C3 119.8(5) . . ? C5 C4 H4 120.1 . . ? C4 C5 C6 118.5(4) . . ? C4 C5 C95 119.7(4) . . ? C6 C5 C95 121.7(4) . . ? C1 C6 C5 120.2(5) . . ? C1 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? N1 C95 C5 118.2(4) . . ? C8 C95 N1 109.0(4) . . ? C8 C95 C5 132.5(4) . . ? N2 C8 C95 106.5(4) . . ? N2 C8 C9 123.1(4) . . ? C95 C8 C9 130.3(4) . . ? C10 C9 C8 119.5(4) . . ? C10 C9 C14 118.2(5) . . ? C14 C9 C8 122.2(4) . . ? C9 C10 H10 120.0 . . ? C9 C10 C11 120.1(5) . . ? C11 C10 H10 120.0 . . ? C10 C11 H11 119.4 . . ? C12 C11 C10 121.2(6) . . ? C12 C11 H11 119.4 . . ? C11 C12 H12 120.3 . . ? C11 C12 C13 119.3(6) . . ? C13 C12 H12 120.3 . . ? C12 C13 H13 119.8 . . ? C12 C13 C14 120.3(6) . . ? C14 C13 H13 119.8 . . ? C9 C14 H14 119.6 . . ? C13 C14 C9 120.9(6) . . ? C13 C14 H14 119.6 . . ? N1 C15 N2 110.6(4) . . ? N1 C15 C16 122.3(4) . . ? N2 C15 C16 127.1(4) . . ? C17 C16 C15 121.4(4) . . ? C21 C16 C15 117.6(4) . . ? C21 C16 C17 121.0(5) . . ? C16 C17 H17 119.4 . . ? C16 C17 N8 121.2(5) . . ? N8 C17 H17 119.4 . . ? C19 N8 C17 117.1(5) . . ? N8 C19 H19 120.5 . . ? C20 C19 N8 119.1(5) . . ? C20 C19 H19 120.5 . . ? C19 C20 H20 117.8 . . ? C21 C20 C19 124.4(5) . . ? C21 C20 H20 117.8 . . ? C16 C21 H21 121.4 . . ? C20 C21 C16 117.2(5) . . ? C20 C21 H21 121.4 . . ? C23 C22 N2 120.1(4) . . ? C23 C22 C27 120.1(4) . . ? C27 C22 N2 119.8(4) . . ? C22 C23 H23 120.0 . . ? C22 C23 C24 120.1(4) . . ? C24 C23 H23 120.0 . . ? C23 C24 H24 119.7 . . ? C23 C24 C25 120.6(4) . . ? C25 C24 H24 119.7 . . ? C24 C25 C26 118.4(4) . . ? C24 C25 C28 120.6(4) . . ? C26 C25 C28 121.0(4) . . ? C25 C26 H26 119.7 . . ? C27 C26 C25 120.7(4) . . ? C27 C26 H26 119.7 . . ? C22 C27 H27 120.0 . . ? C26 C27 C22 120.1(4) . . ? C26 C27 H27 120.0 . . ? C29 C28 C25 115.0(4) . . ? C30 C28 C25 123.0(4) . . ? C30 C28 C29 122.0(4) . . ? N3 C29 C28 178.8(5) . . ? C28 C30 H30 114.2 . . ? C28 C30 C31 131.6(4) . . ? C31 C30 H30 114.2 . . ? C32 C31 C30 125.2(4) . . ? C36 C31 C30 117.2(4) . . ? C36 C31 C32 117.6(4) . . ? C31 C32 H32 119.7 . . ? C33 C32 C31 120.6(4) . . ? C33 C32 H32 119.7 . . ? C32 C33 H33 119.2 . . ? C34 C33 C32 121.7(4) . . ? C34 C33 H33 119.2 . . ? C33 C34 C35 118.1(4) . . ? C33 C34 C37 120.0(4) . . ? C35 C34 C37 121.8(4) . . ? C34 C35 H35 119.8 . . ? C36 C35 C34 120.4(4) . . ? C36 C35 H35 119.8 . . ? C31 C36 H36 119.2 . . ? C35 C36 C31 121.6(4) . . ? C35 C36 H36 119.2 . . ? C38 C37 C34 122.1(4) . . ? C38 C37 C51 123.2(4) . . ? C51 C37 C34 114.7(3) . . ? C37 C38 C39 121.7(4) . . ? C37 C38 C45 122.9(4) . . ? C45 C38 C39 115.4(4) . . ? C40 C39 C38 121.6(4) . . ? C40 C39 C44 118.2(4) . . ? C44 C39 C38 120.2(4) . . ? C39 C40 H40 119.5 . . ? C39 C40 C41 121.0(5) . . ? C41 C40 H40 119.5 . . ? C40 C41 H41 120.0 . . ? C42 C41 C40 120.0(5) . . ? C42 C41 H41 120.0 . . ? C41 C42 H42 120.0 . . ? C41 C42 C43 120.1(5) . . ? C43 C42 H42 120.0 . . ? C42 C43 H43 120.0 . . ? C42 C43 C44 120.0(5) . . ? C44 C43 H43 120.0 . . ? C39 C44 H44 119.7 . . ? C43 C44 C39 120.6(5) . . ? C43 C44 H44 119.7 . . ? C46 C45 C38 120.3(4) . . ? C46 C45 C50 117.9(4) . . ? C50 C45 C38 121.7(4) . . ? C45 C46 H46 119.2 . . ? C45 C46 C47 121.7(4) . . ? C47 C46 H46 119.2 . . ? C46 C47 H47 120.4 . . ? C48 C47 C46 119.2(4) . . ? C48 C47 H47 120.4 . . ? C47 C48 H48 119.6 . . ? C47 C48 C49 120.8(4) . . ? C49 C48 H48 119.6 . . ? C48 C49 H49 120.0 . . ? C50 C49 C48 120.0(4) . . ? C50 C49 H49 120.0 . . ? C45 C50 H50 119.8 . . ? C49 C50 C45 120.5(4) . . ? C49 C50 H50 119.8 . . ? C52 C51 C37 121.2(4) . . ? C56 C51 C37 121.4(4) . . ? C56 C51 C52 117.4(4) . . ? C51 C52 H52 119.3 . . ? C53 C52 C51 121.5(4) . . ? C53 C52 H52 119.3 . . ? C52 C53 H53 120.1 . . ? C52 C53 C54 119.8(5) . . ? C54 C53 H53 120.1 . . ? C53 C54 H54 120.4 . . ? C55 C54 C53 119.3(4) . . ? C55 C54 H54 120.4 . . ? C54 C55 H55 119.5 . . ? C56 C55 C54 121.0(4) . . ? C56 C55 H55 119.5 . . ? C51 C56 H56 119.6 . . ? C55 C56 C51 120.7(4) . . ? C55 C56 H56 119.6 . . ? C92 N5 C89 126.5(3) . . ? C92 N5 C106 107.2(3) . . ? C106 N5 C89 126.2(4) . . ? C92 N0AA C99 106.3(4) . . ? C58 C57 H57 120.0 . . ? C58 C57 C62 119.9(4) . . ? C62 C57 H57 120.0 . . ? C57 C58 H58 120.0 . . ? C57 C58 C59 120.0(4) . . ? C59 C58 H58 120.0 . . ? C58 C59 H59 119.4 . . ? C60 C59 C58 121.1(4) . . ? C60 C59 H59 119.4 . . ? C59 C60 C61 117.6(4) . . ? C59 C60 C63 121.2(4) . . ? C61 C60 C63 121.1(3) . . ? C60 C61 H61 119.1 . . ? C62 C61 C60 121.7(4) . . ? C62 C61 H61 119.1 . . ? C57 C62 H62 120.2 . . ? C61 C62 C57 119.6(4) . . ? C61 C62 H62 120.2 . . ? C64 C63 C60 122.4(3) . . ? C64 C63 C71 123.3(3) . . ? C71 C63 C60 114.3(3) . . ? C63 C64 C65 122.5(3) . . ? C63 C64 C77 121.9(3) . . ? C65 C64 C77 115.5(3) . . ? C66 C65 C64 121.2(4) . . ? C70 C65 C64 121.0(3) . . ? C70 C65 C66 117.9(4) . . ? C65 C66 H66 119.7 . . ? C67 C66 C65 120.6(4) . . ? C67 C66 H66 119.7 . . ? C66 C67 H67 119.6 . . ? C68 C67 C66 120.9(4) . . ? C68 C67 H67 119.6 . . ? C67 C68 H68 120.2 . . ? C67 C68 C69 119.7(4) . . ? C69 C68 H68 120.2 . . ? C68 C69 H69 120.0 . . ? C68 C69 C70 120.1(4) . . ? C70 C69 H69 120.0 . . ? C65 C70 H70 119.5 . . ? C69 C70 C65 120.9(4) . . ? C69 C70 H70 119.5 . . ? C72 C71 C63 119.8(4) . . ? C72 C71 C76 117.9(4) . . ? C76 C71 C63 122.2(4) . . ? C71 C72 H72 119.7 . . ? C71 C72 C73 120.6(4) . . ? C73 C72 H72 119.7 . . ? C72 C73 H73 119.7 . . ? C74 C73 C72 120.6(4) . . ? C74 C73 H73 119.7 . . ? C73 C74 H74 120.3 . . ? C73 C74 C75 119.5(4) . . ? C75 C74 H74 120.3 . . ? C74 C75 H75 120.2 . . ? C76 C75 C74 119.7(4) . . ? C76 C75 H75 120.2 . . ? C71 C76 H76 119.2 . . ? C75 C76 C71 121.6(4) . . ? C75 C76 H76 119.2 . . ? C78 C77 C64 120.7(3) . . ? C82 C77 C64 122.0(3) . . ? C82 C77 C78 117.2(3) . . ? C77 C78 H78 119.4 . . ? C79 C78 C77 121.1(4) . . ? C79 C78 H78 119.4 . . ? C78 C79 H79 119.3 . . ? C78 C79 C80 121.5(3) . . ? C80 C79 H79 119.3 . . ? C79 C80 C83 116.3(3) . . ? C81 C80 C79 117.2(3) . . ? C81 C80 C83 126.4(4) . . ? C80 C81 H81 119.4 . . ? C82 C81 C80 121.3(4) . . ? C82 C81 H81 119.4 . . ? C77 C82 H82 119.2 . . ? C81 C82 C77 121.7(4) . . ? C81 C82 H82 119.2 . . ? C80 C83 H83 114.1 . . ? C84 C83 C80 131.7(4) . . ? C84 C83 H83 114.1 . . ? C83 C84 C85 122.5(3) . . ? C83 C84 C86 122.1(4) . . ? C85 C84 C86 114.8(3) . . ? N4 C85 C84 176.6(4) . . ? C87 C86 C84 120.4(3) . . ? C91 C86 C84 121.0(3) . . ? C91 C86 C87 118.5(3) . . ? C86 C87 H87 119.9 . . ? C88 C87 C86 120.1(4) . . ? C88 C87 H87 119.9 . . ? C87 C88 H88 120.1 . . ? C89 C88 C87 119.7(4) . . ? C89 C88 H88 120.1 . . ? C88 C89 N5 119.6(4) . . ? C90 C89 N5 119.8(4) . . ? C90 C89 C88 120.5(4) . . ? C89 C90 H90 120.1 . . ? C89 C90 C91 119.7(4) . . ? C91 C90 H90 120.1 . . ? C86 C91 H91 119.4 . . ? C90 C91 C86 121.3(4) . . ? C90 C91 H91 119.4 . . ? N5 C92 C7 126.8(4) . . ? N0AA C92 N5 110.2(4) . . ? N0AA C92 C7 122.8(4) . . ? N7 C94 H94 121.1 . . ? C7 C94 H94 121.1 . . ? C7 C94 N7 117.8(6) . . ? C96 N7 C94 116.8(6) . . ? N7 C96 H96 119.1 . . ? C97 C96 N7 121.9(7) . . ? C97 C96 H96 119.1 . . ? C96 C97 H97 119.4 . . ? C98 C97 C96 121.2(6) . . ? C98 C97 H97 119.4 . . ? C97 C98 H98 119.9 . . ? C7 C98 C97 120.1(6) . . ? C7 C98 H98 119.9 . . ? N0AA C99 C100 118.0(4) . . ? C106 C99 N0AA 110.1(4) . . ? C106 C99 C100 131.6(5) . . ? C101 C100 C99 119.9(5) . . ? C105 C100 C99 122.4(5) . . ? C105 C100 C101 117.6(5) . . ? C100 C101 H101 119.8 . . ? C100 C101 C102 120.5(6) . . ? C102 C101 H101 119.8 . . ? C101 C102 H102 119.6 . . ? C103 C102 C101 120.8(6) . . ? C103 C102 H102 119.6 . . ? C102 C103 H103 120.7 . . ? C102 C103 C104 118.6(5) . . ? C104 C103 H103 120.7 . . ? C103 C104 H104 120.0 . . ? C105 C104 C103 120.1(6) . . ? C105 C104 H104 120.0 . . ? C100 C105 H105 118.8 . . ? C104 C105 C100 122.4(6) . . ? C104 C105 H105 118.8 . . ? N5 C106 C107 121.2(4) . . ? C99 C106 N5 106.1(4) . . ? C99 C106 C107 132.5(4) . . ? C109 C108 H108 118.2 . . ? C109 C108 C107 123.5(11) . . ? C107 C108 H108 118.2 . . ? C108 C109 H109 121.2 . . ? C110 C109 C108 117.5(11) . . ? C110 C109 H109 121.2 . . ? C109 C110 H110 119.4 . . ? C111 C110 C109 121.2(12) . . ? C111 C110 H110 119.4 . . ? C110 C111 H111 120.3 . . ? C110 C111 C112 119.5(12) . . ? C112 C111 H111 120.3 . . ? C111 C112 H112 118.1 . . ? C107 C112 C111 123.9(11) . . ? C107 C112 H112 118.1 . . ? C1A C18 H18 120.0 . . ? C1A C18 C1D 120.0 . . ? C1D C18 H18 120.0 . . ? C18 C1A H1A 120.0 . . ? C18 C1A C107 120.0 . . ? C107 C1A H1A 120.0 . . ? C108 C107 C106 114.5(7) . . ? C112 C107 C106 131.3(8) . . ? C112 C107 C108 114.2(9) . . ? C1A C107 C106 115.4(6) . . ? C1B C107 C106 124.6(6) . . ? C1B C107 C1A 120.0 . . ? C107 C1B H1B 120.0 . . ? C107 C1B C1C 120.0 . . ? C1C C1B H1B 120.0 . . ? C1B C1C H1C 120.0 . . ? C1D C1C C1B 120.0 . . ? C1D C1C H1C 120.0 . . ? C18 C1D H1D 120.0 . . ? C1C C1D C18 120.0 . . ? C1C C1D H1D 120.0 . . ? C94 C7 C92 117.9(5) . . ? C98 C7 C92 120.1(5) . . ? C98 C7 C94 122.0(6) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C95 1.396(5) . ? N1 C15 1.313(5) . ? N2 C8 1.378(5) . ? N2 C15 1.391(5) . ? N2 C22 1.444(5) . ? N3 C29 1.145(6) . ? C1 H1 0.9500 . ? C1 C2 1.365(6) . ? C1 C6 1.389(6) . ? C2 H2 0.9500 . ? C2 C3 1.345(7) . ? C3 H3 0.9500 . ? C3 C4 1.422(6) . ? C4 H4 0.9500 . ? C4 C5 1.375(6) . ? C5 C6 1.400(6) . ? C5 C95 1.464(5) . ? C6 H6 0.9500 . ? C95 C8 1.379(6) . ? C8 C9 1.483(6) . ? C9 C10 1.378(6) . ? C9 C14 1.391(6) . ? C10 H10 0.9500 . ? C10 C11 1.397(7) . ? C11 H11 0.9500 . ? C11 C12 1.363(8) . ? C12 H12 0.9500 . ? C12 C13 1.368(9) . ? C13 H13 0.9500 . ? C13 C14 1.388(8) . ? C14 H14 0.9500 . ? C15 C16 1.447(6) . ? C16 C17 1.384(7) . ? C16 C21 1.3780(10) . ? C17 H17 0.9500 . ? C17 N8 1.400(7) . ? N8 C19 1.390(7) . ? C19 H19 0.9500 . ? C19 C20 1.386(7) . ? C20 H20 0.9500 . ? C20 C21 1.338(7) . ? C21 H21 0.9500 . ? C22 C23 1.368(6) . ? C22 C27 1.380(6) . ? C23 H23 0.9500 . ? C23 C24 1.383(6) . ? C24 H24 0.9500 . ? C24 C25 1.383(6) . ? C25 C26 1.396(6) . ? C25 C28 1.483(5) . ? C26 H26 0.9500 . ? C26 C27 1.368(6) . ? C27 H27 0.9500 . ? C28 C29 1.442(7) . ? C28 C30 1.343(6) . ? C30 H30 0.9500 . ? C30 C31 1.462(5) . ? C31 C32 1.391(6) . ? C31 C36 1.389(6) . ? C32 H32 0.9500 . ? C32 C33 1.386(5) . ? C33 H33 0.9500 . ? C33 C34 1.376(6) . ? C34 C35 1.390(5) . ? C34 C37 1.506(5) . ? C35 H35 0.9500 . ? C35 C36 1.384(5) . ? C36 H36 0.9500 . ? C37 C38 1.353(5) . ? C37 C51 1.481(6) . ? C38 C39 1.504(5) . ? C38 C45 1.492(6) . ? C39 C40 1.383(6) . ? C39 C44 1.392(6) . ? C40 H40 0.9500 . ? C40 C41 1.386(6) . ? C41 H41 0.9500 . ? C41 C42 1.371(7) . ? C42 H42 0.9500 . ? C42 C43 1.376(7) . ? C43 H43 0.9500 . ? C43 C44 1.386(6) . ? C44 H44 0.9500 . ? C45 C46 1.376(6) . ? C45 C50 1.402(6) . ? C46 H46 0.9500 . ? C46 C47 1.394(6) . ? C47 H47 0.9500 . ? C47 C48 1.360(6) . ? C48 H48 0.9500 . ? C48 C49 1.380(6) . ? C49 H49 0.9500 . ? C49 C50 1.380(6) . ? C50 H50 0.9500 . ? C51 C52 1.400(6) . ? C51 C56 1.394(6) . ? C52 H52 0.9500 . ? C52 C53 1.371(6) . ? C53 H53 0.9500 . ? C53 C54 1.387(6) . ? C54 H54 0.9500 . ? C54 C55 1.373(6) . ? C55 H55 0.9500 . ? C55 C56 1.371(6) . ? C56 H56 0.9500 . ? N4 C85 1.151(5) . ? N5 C89 1.444(5) . ? N5 C92 1.380(5) . ? N5 C106 1.385(5) . ? N0AA C92 1.325(5) . ? N0AA C99 1.387(5) . ? C57 H57 0.9500 . ? C57 C58 1.365(6) . ? C57 C62 1.386(6) . ? C58 H58 0.9500 . ? C58 C59 1.391(5) . ? C59 H59 0.9500 . ? C59 C60 1.385(5) . ? C60 C61 1.386(5) . ? C60 C63 1.496(5) . ? C61 H61 0.9500 . ? C61 C62 1.377(5) . ? C62 H62 0.9500 . ? C63 C64 1.355(5) . ? C63 C71 1.492(5) . ? C64 C65 1.491(5) . ? C64 C77 1.498(5) . ? C65 C66 1.397(5) . ? C65 C70 1.394(5) . ? C66 H66 0.9500 . ? C66 C67 1.379(5) . ? C67 H67 0.9500 . ? C67 C68 1.369(6) . ? C68 H68 0.9500 . ? C68 C69 1.377(6) . ? C69 H69 0.9500 . ? C69 C70 1.386(5) . ? C70 H70 0.9500 . ? C71 C72 1.388(5) . ? C71 C76 1.388(5) . ? C72 H72 0.9500 . ? C72 C73 1.391(5) . ? C73 H73 0.9500 . ? C73 C74 1.368(6) . ? C74 H74 0.9500 . ? C74 C75 1.392(6) . ? C75 H75 0.9500 . ? C75 C76 1.379(5) . ? C76 H76 0.9500 . ? C77 C78 1.396(5) . ? C77 C82 1.393(5) . ? C78 H78 0.9500 . ? C78 C79 1.377(5) . ? C79 H79 0.9500 . ? C79 C80 1.394(5) . ? C80 C81 1.394(5) . ? C80 C83 1.457(5) . ? C81 H81 0.9500 . ? C81 C82 1.371(5) . ? C82 H82 0.9500 . ? C83 H83 0.9500 . ? C83 C84 1.349(5) . ? C84 C85 1.438(6) . ? C84 C86 1.488(5) . ? C86 C87 1.400(5) . ? C86 C91 1.382(5) . ? C87 H87 0.9500 . ? C87 C88 1.387(5) . ? C88 H88 0.9500 . ? C88 C89 1.381(6) . ? C89 C90 1.373(5) . ? C90 H90 0.9500 . ? C90 C91 1.377(5) . ? C91 H91 0.9500 . ? C92 C7 1.456(7) . ? C94 H94 0.9500 . ? C94 N7 1.438(8) . ? C94 C7 1.404(8) . ? N7 C96 1.364(8) . ? C96 H96 0.9500 . ? C96 C97 1.354(8) . ? C97 H97 0.9500 . ? C97 C98 1.348(7) . ? C98 H98 0.9500 . ? C98 C7 1.308(6) . ? C99 C100 1.470(6) . ? C99 C106 1.358(6) . ? C100 C101 1.390(7) . ? C100 C105 1.383(7) . ? C101 H101 0.9500 . ? C101 C102 1.391(7) . ? C102 H102 0.9500 . ? C102 C103 1.385(8) . ? C103 H103 0.9500 . ? C103 C104 1.388(8) . ? C104 H104 0.9500 . ? C104 C105 1.367(7) . ? C105 H105 0.9500 . ? C106 C107 1.470(6) . ? C108 H108 0.9500 . ? C108 C109 1.414(11) . ? C108 C107 1.426(11) . ? C109 H109 0.9500 . ? C109 C110 1.375(13) . ? C110 H110 0.9500 . ? C110 C111 1.362(13) . ? C111 H111 0.9500 . ? C111 C112 1.406(12) . ? C112 H112 0.9500 . ? C112 C107 1.366(10) . ? C18 H18 0.9500 . ? C18 C1A 1.3900 . ? C18 C1D 1.3900 . ? C1A H1A 0.9500 . ? C1A C107 1.3900 . ? C107 C1B 1.3900 . ? C1B H1B 0.9500 . ? C1B C1C 1.3900 . ? C1C H1C 0.9500 . ? C1C C1D 1.3900 . ? C1D H1D 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C95 C8 N2 -0.2(5) . . . . ? N1 C95 C8 C9 174.9(4) . . . . ? N1 C15 C16 C17 24.9(8) . . . . ? N1 C15 C16 C21 -152.7(5) . . . . ? N2 C8 C9 C10 109.2(5) . . . . ? N2 C8 C9 C14 -74.3(6) . . . . ? N2 C15 C16 C17 -154.8(5) . . . . ? N2 C15 C16 C21 27.6(7) . . . . ? N2 C22 C23 C24 178.1(4) . . . . ? N2 C22 C27 C26 -177.0(4) . . . . ? C1 C2 C3 C4 1.5(8) . . . . ? C2 C1 C6 C5 1.7(8) . . . . ? C2 C3 C4 C5 0.2(7) . . . . ? C3 C4 C5 C6 -0.9(7) . . . . ? C3 C4 C5 C95 176.2(4) . . . . ? C4 C5 C6 C1 -0.1(7) . . . . ? C4 C5 C95 N1 -14.8(6) . . . . ? C4 C5 C95 C8 171.5(5) . . . . ? C5 C95 C8 N2 173.8(4) . . . . ? C5 C95 C8 C9 -11.0(8) . . . . ? C6 C1 C2 C3 -2.4(8) . . . . ? C6 C5 C95 N1 162.1(4) . . . . ? C6 C5 C95 C8 -11.6(7) . . . . ? C95 N1 C15 N2 -0.4(5) . . . . ? C95 N1 C15 C16 179.9(4) . . . . ? C95 C5 C6 C1 -177.0(4) . . . . ? C95 C8 C9 C10 -65.3(7) . . . . ? C95 C8 C9 C14 111.3(6) . . . . ? C8 N2 C15 N1 0.2(5) . . . . ? C8 N2 C15 C16 179.9(4) . . . . ? C8 N2 C22 C23 80.7(6) . . . . ? C8 N2 C22 C27 -99.5(5) . . . . ? C8 C9 C10 C11 176.6(5) . . . . ? C8 C9 C14 C13 -176.6(5) . . . . ? C9 C10 C11 C12 0.0(9) . . . . ? C10 C9 C14 C13 0.0(8) . . . . ? C10 C11 C12 C13 0.1(10) . . . . ? C11 C12 C13 C14 -0.2(10) . . . . ? C12 C13 C14 C9 0.1(10) . . . . ? C14 C9 C10 C11 0.0(7) . . . . ? C15 N1 C95 C5 -174.7(4) . . . . ? C15 N1 C95 C8 0.4(5) . . . . ? C15 N2 C8 C95 0.0(5) . . . . ? C15 N2 C8 C9 -175.6(4) . . . . ? C15 N2 C22 C23 -104.0(5) . . . . ? C15 N2 C22 C27 75.8(6) . . . . ? C15 C16 C17 N8 -174.5(5) . . . . ? C15 C16 C21 C20 175.8(5) . . . . ? C16 C17 N8 C19 -3.3(9) . . . . ? C17 C16 C21 C20 -1.8(8) . . . . ? C17 N8 C19 C20 2.4(9) . . . . ? N8 C19 C20 C21 -1.3(10) . . . . ? C19 C20 C21 C16 1.0(9) . . . . ? C21 C16 C17 N8 3.1(9) . . . . ? C22 N2 C8 C95 176.1(4) . . . . ? C22 N2 C8 C9 0.5(7) . . . . ? C22 N2 C15 N1 -175.8(4) . . . . ? C22 N2 C15 C16 4.0(7) . . . . ? C22 C23 C24 C25 -0.6(7) . . . . ? C23 C22 C27 C26 2.8(7) . . . . ? C23 C24 C25 C26 1.7(7) . . . . ? C23 C24 C25 C28 -176.9(4) . . . . ? C24 C25 C26 C27 -0.6(7) . . . . ? C24 C25 C28 C29 -28.9(6) . . . . ? C24 C25 C28 C30 149.5(5) . . . . ? C25 C26 C27 C22 -1.7(7) . . . . ? C25 C28 C30 C31 -177.1(4) . . . . ? C26 C25 C28 C29 152.6(5) . . . . ? C26 C25 C28 C30 -29.1(7) . . . . ? C27 C22 C23 C24 -1.7(7) . . . . ? C28 C25 C26 C27 178.0(4) . . . . ? C28 C30 C31 C32 -11.2(8) . . . . ? C28 C30 C31 C36 167.5(5) . . . . ? C29 C28 C30 C31 1.2(8) . . . . ? C30 C31 C32 C33 176.8(4) . . . . ? C30 C31 C36 C35 -178.6(4) . . . . ? C31 C32 C33 C34 2.7(7) . . . . ? C32 C31 C36 C35 0.1(6) . . . . ? C32 C33 C34 C35 -1.6(6) . . . . ? C32 C33 C34 C37 -178.2(4) . . . . ? C33 C34 C35 C36 -0.1(6) . . . . ? C33 C34 C37 C38 -135.2(5) . . . . ? C33 C34 C37 C51 44.8(6) . . . . ? C34 C35 C36 C31 0.9(6) . . . . ? C34 C37 C38 C39 -169.3(4) . . . . ? C34 C37 C38 C45 9.5(7) . . . . ? C34 C37 C51 C52 43.2(6) . . . . ? C34 C37 C51 C56 -135.3(4) . . . . ? C35 C34 C37 C38 48.4(6) . . . . ? C35 C34 C37 C51 -131.6(4) . . . . ? C36 C31 C32 C33 -1.9(6) . . . . ? C37 C34 C35 C36 176.4(4) . . . . ? C37 C38 C39 C40 49.1(6) . . . . ? C37 C38 C39 C44 -131.3(5) . . . . ? C37 C38 C45 C46 -136.1(5) . . . . ? C37 C38 C45 C50 42.1(6) . . . . ? C37 C51 C52 C53 177.7(4) . . . . ? C37 C51 C56 C55 -177.0(4) . . . . ? C38 C37 C51 C52 -136.7(5) . . . . ? C38 C37 C51 C56 44.7(6) . . . . ? C38 C39 C40 C41 -179.0(4) . . . . ? C38 C39 C44 C43 178.8(4) . . . . ? C38 C45 C46 C47 177.4(4) . . . . ? C38 C45 C50 C49 -177.9(4) . . . . ? C39 C38 C45 C46 42.8(6) . . . . ? C39 C38 C45 C50 -139.0(4) . . . . ? C39 C40 C41 C42 0.2(7) . . . . ? C40 C39 C44 C43 -1.5(7) . . . . ? C40 C41 C42 C43 -1.5(8) . . . . ? C41 C42 C43 C44 1.3(8) . . . . ? C42 C43 C44 C39 0.2(7) . . . . ? C44 C39 C40 C41 1.3(7) . . . . ? C45 C38 C39 C40 -129.9(4) . . . . ? C45 C38 C39 C44 49.8(5) . . . . ? C45 C46 C47 C48 0.4(7) . . . . ? C46 C45 C50 C49 0.3(6) . . . . ? C46 C47 C48 C49 0.6(7) . . . . ? C47 C48 C49 C50 -1.1(7) . . . . ? C48 C49 C50 C45 0.7(7) . . . . ? C50 C45 C46 C47 -0.8(6) . . . . ? C51 C37 C38 C39 10.6(7) . . . . ? C51 C37 C38 C45 -170.5(4) . . . . ? C51 C52 C53 C54 -0.5(7) . . . . ? C52 C51 C56 C55 4.4(7) . . . . ? C52 C53 C54 C55 4.1(8) . . . . ? C53 C54 C55 C56 -3.4(8) . . . . ? C54 C55 C56 C51 -0.9(8) . . . . ? C56 C51 C52 C53 -3.7(7) . . . . ? N5 C89 C90 C91 -177.2(4) . . . . ? N5 C92 C7 C94 147.5(5) . . . . ? N5 C92 C7 C98 -32.3(8) . . . . ? N5 C106 C107 C108 -121.2(9) . . . . ? N5 C106 C107 C112 56.9(14) . . . . ? N5 C106 C107 C1A 73.8(7) . . . . ? N5 C106 C107 C1B -106.4(9) . . . . ? N0AA C92 C7 C94 -36.6(7) . . . . ? N0AA C92 C7 C98 143.6(5) . . . . ? N0AA C99 C100 C101 22.7(7) . . . . ? N0AA C99 C100 C105 -153.7(5) . . . . ? N0AA C99 C106 N5 0.0(5) . . . . ? N0AA C99 C106 C107 -175.0(5) . . . . ? C57 C58 C59 C60 0.0(7) . . . . ? C58 C57 C62 C61 0.3(7) . . . . ? C58 C59 C60 C61 0.7(6) . . . . ? C58 C59 C60 C63 178.0(4) . . . . ? C59 C60 C61 C62 -0.8(6) . . . . ? C59 C60 C63 C64 135.3(4) . . . . ? C59 C60 C63 C71 -46.7(5) . . . . ? C60 C61 C62 C57 0.3(6) . . . . ? C60 C63 C64 C65 -13.1(6) . . . . ? C60 C63 C64 C77 164.5(4) . . . . ? C60 C63 C71 C72 -46.7(5) . . . . ? C60 C63 C71 C76 131.3(4) . . . . ? C61 C60 C63 C64 -47.4(6) . . . . ? C61 C60 C63 C71 130.5(4) . . . . ? C62 C57 C58 C59 -0.5(7) . . . . ? C63 C60 C61 C62 -178.1(4) . . . . ? C63 C64 C65 C66 -42.9(6) . . . . ? C63 C64 C65 C70 138.3(4) . . . . ? C63 C64 C77 C78 -43.4(6) . . . . ? C63 C64 C77 C82 140.9(4) . . . . ? C63 C71 C72 C73 -179.6(3) . . . . ? C63 C71 C76 C75 -178.9(4) . . . . ? C64 C63 C71 C72 131.3(4) . . . . ? C64 C63 C71 C76 -50.7(6) . . . . ? C64 C65 C66 C67 -179.0(4) . . . . ? C64 C65 C70 C69 179.4(4) . . . . ? C64 C77 C78 C79 -174.8(4) . . . . ? C64 C77 C82 C81 175.8(4) . . . . ? C65 C64 C77 C78 134.3(4) . . . . ? C65 C64 C77 C82 -41.3(5) . . . . ? C65 C66 C67 C68 0.3(6) . . . . ? C66 C65 C70 C69 0.6(6) . . . . ? C66 C67 C68 C69 -0.7(7) . . . . ? C67 C68 C69 C70 1.1(7) . . . . ? C68 C69 C70 C65 -1.0(7) . . . . ? C70 C65 C66 C67 -0.2(6) . . . . ? C71 C63 C64 C65 169.1(4) . . . . ? C71 C63 C64 C77 -13.3(6) . . . . ? C71 C72 C73 C74 -2.9(6) . . . . ? C72 C71 C76 C75 -0.9(6) . . . . ? C72 C73 C74 C75 2.0(6) . . . . ? C73 C74 C75 C76 -0.6(6) . . . . ? C74 C75 C76 C71 0.0(6) . . . . ? C76 C71 C72 C73 2.3(6) . . . . ? C77 C64 C65 C66 139.4(4) . . . . ? C77 C64 C65 C70 -39.4(5) . . . . ? C77 C78 C79 C80 -0.4(6) . . . . ? C78 C77 C82 C81 0.0(6) . . . . ? C78 C79 C80 C81 -1.4(6) . . . . ? C78 C79 C80 C83 177.2(4) . . . . ? C79 C80 C81 C82 2.5(6) . . . . ? C79 C80 C83 C84 -164.3(4) . . . . ? C80 C81 C82 C77 -1.8(6) . . . . ? C80 C83 C84 C85 -0.4(7) . . . . ? C80 C83 C84 C86 171.1(4) . . . . ? C81 C80 C83 C84 14.0(7) . . . . ? C82 C77 C78 C79 1.1(6) . . . . ? C83 C80 C81 C82 -175.9(4) . . . . ? C83 C84 C86 C87 32.3(6) . . . . ? C83 C84 C86 C91 -143.6(4) . . . . ? C84 C86 C87 C88 -173.0(4) . . . . ? C84 C86 C91 C90 172.3(4) . . . . ? C85 C84 C86 C87 -155.6(4) . . . . ? C85 C84 C86 C91 28.5(5) . . . . ? C86 C87 C88 C89 0.0(7) . . . . ? C87 C86 C91 C90 -3.7(6) . . . . ? C87 C88 C89 N5 176.6(4) . . . . ? C87 C88 C89 C90 -2.4(7) . . . . ? C88 C89 C90 C91 1.7(7) . . . . ? C89 N5 C92 N0AA 177.8(4) . . . . ? C89 N5 C92 C7 -5.9(7) . . . . ? C89 N5 C106 C99 -177.8(4) . . . . ? C89 N5 C106 C107 -2.1(7) . . . . ? C89 C90 C91 C86 1.4(7) . . . . ? C91 C86 C87 C88 3.0(6) . . . . ? C92 N5 C89 C88 -85.3(6) . . . . ? C92 N5 C89 C90 93.6(5) . . . . ? C92 N5 C106 C99 0.0(5) . . . . ? C92 N5 C106 C107 175.7(4) . . . . ? C92 N0AA C99 C100 174.8(4) . . . . ? C92 N0AA C99 C106 0.0(5) . . . . ? C94 N7 C96 C97 1.1(10) . . . . ? N7 C94 C7 C92 175.7(5) . . . . ? N7 C94 C7 C98 -4.6(9) . . . . ? N7 C96 C97 C98 -0.5(10) . . . . ? C96 C97 C98 C7 -2.8(9) . . . . ? C97 C98 C7 C92 -174.9(5) . . . . ? C97 C98 C7 C94 5.3(9) . . . . ? C99 N0AA C92 N5 0.0(5) . . . . ? C99 N0AA C92 C7 -176.6(5) . . . . ? C99 C100 C101 C102 -176.2(4) . . . . ? C99 C100 C105 C104 177.2(5) . . . . ? C99 C106 C107 C108 53.1(11) . . . . ? C99 C106 C107 C112 -128.8(13) . . . . ? C99 C106 C107 C1A -111.8(8) . . . . ? C99 C106 C107 C1B 68.0(10) . . . . ? C100 C99 C106 N5 -173.9(5) . . . . ? C100 C99 C106 C107 11.2(9) . . . . ? C100 C101 C102 C103 -0.4(8) . . . . ? C101 C100 C105 C104 0.8(8) . . . . ? C101 C102 C103 C104 -0.6(9) . . . . ? C102 C103 C104 C105 1.7(9) . . . . ? C103 C104 C105 C100 -1.8(9) . . . . ? C105 C100 C101 C102 0.3(7) . . . . ? C106 N5 C89 C88 92.0(5) . . . . ? C106 N5 C89 C90 -89.1(5) . . . . ? C106 N5 C92 N0AA 0.0(5) . . . . ? C106 N5 C92 C7 176.4(5) . . . . ? C106 C99 C100 C101 -163.9(5) . . . . ? C106 C99 C100 C105 19.8(8) . . . . ? C106 C107 C1B C1C -179.8(7) . . . . ? C108 C109 C110 C111 4.9(19) . . . . ? C109 C108 C107 C106 -177.9(11) . . . . ? C109 C108 C107 C112 3.6(18) . . . . ? C109 C110 C111 C112 -4(2) . . . . ? C110 C111 C112 C107 3(2) . . . . ? C111 C112 C107 C106 179.3(11) . . . . ? C111 C112 C107 C108 -2.6(18) . . . . ? C18 C1A C107 C106 179.8(6) . . . . ? C18 C1A C107 C1B 0.0 . . . . ? C1A C18 C1D C1C 0.0 . . . . ? C1A C107 C1B C1C 0.0 . . . . ? C107 C108 C109 C110 -5(2) . . . . ? C107 C1B C1C C1D 0.0 . . . . ? C1B C1C C1D C18 0.0 . . . . ? C1D C18 C1A C107 0.0 . . . . ? C7 C94 N7 C96 1.3(9) . . . . ?