#------------------------------------------------------------------------------ #$Date: 2020-11-06 14:12:09 +0200 (Fri, 06 Nov 2020) $ #$Revision: 258830 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705312.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_7705312 loop_ _publ_author_name 'Tretiakov, Serhii' 'Damen, Johannes A. M.' 'Lutz, Martin' 'Moret, Marc-Etienne' _publ_section_title ; A dianionic C3-symmetric scorpionate: synthesis and coordination chemistry. ; _journal_issue 39 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13549 _journal_page_last 13556 _journal_paper_doi 10.1039/d0dt02601h _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C56 H48 K4 N6 P2, 0.5(C2 H3 N)' _chemical_formula_sum 'C57 H49.5 K4 N6.5 P2' _chemical_formula_weight 1043.87 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2020-06-19 deposited with the CCDC. 2020-08-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.794(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.0632(12) _cell_length_b 12.0672(10) _cell_length_c 42.305(4) _cell_measurement_reflns_used 8927 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 24.68 _cell_measurement_theta_min 1.94 _cell_volume 10190.0(14) _computing_cell_refinement Peakref _computing_data_collection Apex3 _computing_data_reduction 'Eval15, TWINABS-2012/1' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution SHELXT _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device_type 'Bruker Kappa ApexII' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_unetI/netI 0.0281 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 54 _diffrn_reflns_limit_l_min -55 _diffrn_reflns_number 102232 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.686 _diffrn_reflns_theta_min 1.935 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.458 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6790 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details TWINABS-2012/1 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.361 _exptl_crystal_description block _exptl_crystal_F_000 4344 _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.492 _refine_diff_density_min -0.291 _refine_diff_density_rms 0.046 _refine_ls_abs_structure_details ; Flack x determined using 9604 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.335(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1270 _refine_ls_number_reflns 22187 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0342 _refine_ls_R_factor_gt 0.0326 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+5.3544P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0827 _refine_ls_wR_factor_ref 0.0835 _reflns_Friedel_coverage 0.941 _reflns_Friedel_fraction_full 0.953 _reflns_Friedel_fraction_max 0.916 _reflns_number_gt 21465 _reflns_number_total 22187 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02601h2.cif _cod_data_source_block l0897a _cod_depositor_comments 'Adding full bibliography for 7705312--7705317.cif.' _cod_original_sg_symbol_H-M 'C c' _cod_original_formula_sum 'C57 H49.50 K4 N6.50 P2' _cod_database_code 7705312 _shelx_shelxl_version_number 2016/6 _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_res_file ; TITL l0897a l0897a.res created by SHELXL-2016/6 at 18:04:12 on 13-Mar-2017 CELL 0.71073 20.06317 12.06721 42.30503 90.0 95.794 90.0 ZERR 8 0.00119 0.00099 0.00365 0.0 0.002 0.0 LATT -7 SYMM x, -y, z+0.5 SFAC C H K N P UNIT 456 396 32 52 16 MERG 0 TEMP -123 L.S. 15 FMAP 2 PLAN -20 ACTA BOND $H CONF WGHT 0.049800 5.354402 BASF 0.18691 FVAR 0.14345 K1 3 0.460548 1.218338 0.348089 11.00000 0.02691 0.04335 = 0.03440 0.00124 -0.00387 -0.00080 K2 3 0.400064 0.904878 0.392938 11.00000 0.02939 0.04001 = 0.02829 -0.00237 -0.00092 -0.01193 K3 3 0.219313 0.996406 0.395528 11.00000 0.02868 0.04281 = 0.03544 -0.00483 0.01071 -0.00254 K4 3 0.154315 0.645441 0.359289 11.00000 0.03488 0.03597 = 0.02713 0.00408 0.00609 -0.00942 P1 5 0.549802 1.107894 0.435003 11.00000 0.02122 0.02877 = 0.01849 0.00167 0.00037 -0.00528 N11 4 0.566016 1.275291 0.393518 11.00000 0.02271 0.03446 = 0.01977 0.00222 0.00036 -0.00573 N21 4 0.509664 1.021741 0.377858 11.00000 0.02234 0.03571 = 0.02313 -0.00144 0.00400 -0.00213 N31 4 0.438931 1.004237 0.450704 11.00000 0.02763 0.03421 = 0.02654 0.00027 0.00231 -0.01023 C1 1 0.599006 1.059329 0.470443 11.00000 0.03386 0.04057 = 0.02831 0.00886 -0.00801 -0.00600 AFIX 137 H1A 2 0.589250 0.980878 0.473807 11.00000 -1.50000 H1B 2 0.587698 1.102531 0.488777 11.00000 -1.50000 H1C 2 0.646747 1.068246 0.467959 11.00000 -1.50000 AFIX 0 C11 1 0.572514 1.245746 0.425531 11.00000 0.02009 0.02979 = 0.02329 0.00121 0.00291 -0.00527 C21 1 0.584099 1.333980 0.446386 11.00000 0.02184 0.03305 = 0.02399 0.00048 0.00349 -0.00793 C31 1 0.583148 1.429024 0.426205 11.00000 0.02041 0.03466 = 0.02378 0.00108 0.00451 -0.00588 C41 1 0.586328 1.543874 0.431485 11.00000 0.02759 0.03666 = 0.04496 -0.00175 0.01287 -0.00496 AFIX 43 H41 2 0.592117 1.572356 0.452518 11.00000 -1.20000 AFIX 0 C51 1 0.580950 1.614960 0.405780 11.00000 0.02779 0.03370 = 0.05790 0.00354 0.00317 -0.00321 AFIX 43 H51 2 0.582564 1.692704 0.409310 11.00000 -1.20000 AFIX 0 C61 1 0.573152 1.574480 0.374569 11.00000 0.02747 0.04133 = 0.05431 0.01694 -0.00302 -0.00680 AFIX 43 H61 2 0.570926 1.625429 0.357376 11.00000 -1.20000 AFIX 0 C71 1 0.568603 1.461746 0.368172 11.00000 0.03485 0.04080 = 0.03175 0.00913 -0.00180 -0.00526 AFIX 43 H71 2 0.563057 1.435186 0.346930 11.00000 -1.20000 AFIX 0 C81 1 0.572483 1.387117 0.394327 11.00000 0.02083 0.03175 = 0.03144 0.00188 0.00177 -0.00504 C91 1 0.592383 1.336100 0.482121 11.00000 0.04881 0.04220 = 0.02656 -0.00462 0.00809 -0.01402 AFIX 137 H91A 2 0.552592 1.303957 0.490220 11.00000 -1.50000 H91B 2 0.597941 1.412849 0.489493 11.00000 -1.50000 H91C 2 0.632014 1.292876 0.489931 11.00000 -1.50000 AFIX 0 C101 1 0.560124 1.017693 0.402450 11.00000 0.01882 0.02584 = 0.02334 -0.00025 0.00294 -0.00511 C111 1 0.613366 0.948357 0.396312 11.00000 0.02726 0.02467 = 0.03288 0.00283 0.00275 -0.00390 C121 1 0.594213 0.905329 0.365299 11.00000 0.02540 0.02164 = 0.03424 0.00344 0.00814 -0.00329 C131 1 0.625115 0.834911 0.344216 11.00000 0.03612 0.02403 = 0.04947 -0.00196 0.01366 0.00081 AFIX 43 H131 2 0.668742 0.805963 0.349823 11.00000 -1.20000 AFIX 0 C141 1 0.590164 0.809626 0.315387 11.00000 0.05208 0.02735 = 0.04338 -0.00588 0.02193 -0.00109 AFIX 43 H141 2 0.610793 0.764345 0.300796 11.00000 -1.20000 AFIX 0 C151 1 0.524341 0.849285 0.306916 11.00000 0.04875 0.03607 = 0.02634 -0.00342 0.00636 -0.01196 AFIX 43 H151 2 0.500596 0.826038 0.287483 11.00000 -1.20000 AFIX 0 C161 1 0.494543 0.920332 0.326236 11.00000 0.03051 0.03911 = 0.02912 -0.00132 0.00565 -0.00587 AFIX 43 H161 2 0.450929 0.948504 0.320119 11.00000 -1.20000 AFIX 0 C171 1 0.529783 0.951320 0.355563 11.00000 0.02978 0.02302 = 0.02698 0.00046 0.00662 -0.00521 C181 1 0.677265 0.918497 0.416272 11.00000 0.03204 0.04034 = 0.04639 -0.00123 -0.00010 0.00786 AFIX 137 H18A 2 0.708646 0.980814 0.416583 11.00000 -1.50000 H18B 2 0.697333 0.853216 0.407222 11.00000 -1.50000 H18C 2 0.667398 0.902029 0.438001 11.00000 -1.50000 AFIX 0 C191 1 0.463746 1.105836 0.442370 11.00000 0.02601 0.03330 = 0.01709 -0.00139 0.00192 -0.00959 C201 1 0.417735 1.192707 0.442138 11.00000 0.02708 0.04039 = 0.02236 -0.00364 0.00109 -0.00448 C211 1 0.359405 1.140778 0.451256 11.00000 0.02559 0.04829 = 0.02232 -0.00510 -0.00073 -0.00588 C221 1 0.294767 1.181653 0.456639 11.00000 0.02466 0.07301 = 0.03591 -0.01547 -0.00040 0.00248 AFIX 43 H221 2 0.284282 1.258069 0.453974 11.00000 -1.20000 AFIX 0 C231 1 0.248048 1.108220 0.465751 11.00000 0.02408 0.09654 = 0.03778 -0.01620 0.00323 -0.00715 AFIX 43 H231 2 0.204827 1.134441 0.469379 11.00000 -1.20000 AFIX 0 C241 1 0.262602 0.997696 0.469715 11.00000 0.03256 0.10299 = 0.03003 -0.01284 0.01348 -0.03206 AFIX 43 H241 2 0.228683 0.949465 0.475765 11.00000 -1.20000 AFIX 0 C251 1 0.325015 0.953254 0.465243 11.00000 0.03574 0.06610 = 0.02196 -0.00269 0.00312 -0.02356 AFIX 43 H251 2 0.334385 0.876659 0.468408 11.00000 -1.20000 AFIX 0 C261 1 0.373944 1.027707 0.455740 11.00000 0.02446 0.04792 = 0.01882 -0.00390 0.00221 -0.01252 C271 1 0.422602 1.314006 0.435299 11.00000 0.03827 0.03894 = 0.03292 -0.00223 -0.00208 0.00240 AFIX 137 H27A 2 0.446097 1.351512 0.453723 11.00000 -1.50000 H27B 2 0.377479 1.345087 0.430958 11.00000 -1.50000 H27C 2 0.447416 1.324819 0.416737 11.00000 -1.50000 AFIX 0 P2 5 0.283249 0.839158 0.314419 11.00000 0.01892 0.02526 = 0.01932 -0.00003 0.00160 -0.00307 N12 4 0.306682 1.028167 0.349161 11.00000 0.02373 0.02773 = 0.02111 -0.00259 0.00063 -0.00707 N22 4 0.260385 0.791662 0.374725 11.00000 0.02564 0.03352 = 0.01985 0.00390 0.00197 -0.00441 N32 4 0.174486 0.716159 0.299814 11.00000 0.02432 0.02876 = 0.01986 0.00111 0.00277 -0.00532 C2 1 0.328101 0.775887 0.284608 11.00000 0.02376 0.03299 = 0.02933 -0.00485 0.00595 -0.00287 AFIX 137 H2A 2 0.315848 0.697403 0.282599 11.00000 -1.50000 H2B 2 0.376374 0.782432 0.290711 11.00000 -1.50000 H2C 2 0.316607 0.813230 0.264215 11.00000 -1.50000 AFIX 0 C12 1 0.304338 0.982077 0.319154 11.00000 0.01864 0.02701 = 0.02269 -0.00164 0.00216 -0.00378 C22 1 0.307737 1.059371 0.294903 11.00000 0.02171 0.02829 = 0.02505 -0.00107 0.00192 -0.00631 C32 1 0.310805 1.163271 0.310846 11.00000 0.01921 0.02840 = 0.02852 0.00039 0.00339 -0.00310 C42 1 0.311138 1.275500 0.300667 11.00000 0.02761 0.03327 = 0.03586 0.00372 0.00251 -0.00251 AFIX 43 H42 2 0.309885 1.293102 0.278728 11.00000 -1.20000 AFIX 0 C52 1 0.313303 1.358104 0.323104 11.00000 0.03091 0.02785 = 0.05502 0.00139 0.00752 -0.00262 AFIX 43 H52 2 0.313126 1.433336 0.316480 11.00000 -1.20000 AFIX 0 C62 1 0.315776 1.333399 0.355673 11.00000 0.02823 0.03582 = 0.05321 -0.01525 0.00728 -0.00741 AFIX 43 H62 2 0.318674 1.392582 0.370556 11.00000 -1.20000 AFIX 0 C72 1 0.314147 1.227023 0.366607 11.00000 0.02824 0.03573 = 0.03650 -0.00902 0.00420 -0.00358 AFIX 43 H72 2 0.315144 1.212008 0.388693 11.00000 -1.20000 AFIX 0 C82 1 0.310904 1.138942 0.343933 11.00000 0.01695 0.03614 = 0.02585 -0.00479 0.00276 -0.00447 C92 1 0.304796 1.043669 0.259478 11.00000 0.04602 0.03351 = 0.02417 0.00190 0.00268 -0.00369 AFIX 137 H92A 2 0.342341 0.997083 0.254476 11.00000 -1.50000 H92B 2 0.307674 1.115972 0.249155 11.00000 -1.50000 H92C 2 0.262459 1.007733 0.251748 11.00000 -1.50000 AFIX 0 C102 1 0.301314 0.766661 0.351058 11.00000 0.02150 0.02541 = 0.02613 0.00231 0.00042 -0.00345 C112 1 0.351319 0.688209 0.360411 11.00000 0.02950 0.02077 = 0.03257 0.00432 -0.00110 -0.00555 C122 1 0.340013 0.662043 0.392498 11.00000 0.03398 0.02571 = 0.03517 0.00413 -0.00582 -0.00770 C132 1 0.373270 0.591968 0.416049 11.00000 0.04682 0.03106 = 0.04871 0.00914 -0.00838 0.00275 AFIX 43 H132 2 0.411512 0.550087 0.411881 11.00000 -1.20000 AFIX 0 C142 1 0.348126 0.586862 0.445150 11.00000 0.06241 0.04151 = 0.03777 0.01729 -0.01363 -0.00480 AFIX 43 H142 2 0.369738 0.540440 0.461183 11.00000 -1.20000 AFIX 0 C152 1 0.291623 0.647922 0.451950 11.00000 0.05998 0.04386 = 0.03271 0.01020 -0.00275 -0.01387 AFIX 43 H152 2 0.275929 0.641314 0.472315 11.00000 -1.20000 AFIX 0 C162 1 0.258586 0.717028 0.429737 11.00000 0.04485 0.04094 = 0.02576 0.00306 -0.00072 -0.01073 AFIX 43 H162 2 0.220003 0.757318 0.434276 11.00000 -1.20000 AFIX 0 C172 1 0.284369 0.725958 0.399665 11.00000 0.03106 0.02983 = 0.02451 0.00306 -0.00215 -0.00943 C182 1 0.405657 0.637908 0.343023 11.00000 0.03378 0.03577 = 0.05100 0.00513 0.00650 0.00657 AFIX 137 H18D 2 0.385774 0.604441 0.323164 11.00000 -1.50000 H18E 2 0.429154 0.580808 0.356331 11.00000 -1.50000 H18F 2 0.437466 0.695685 0.338239 11.00000 -1.50000 AFIX 0 C192 1 0.195785 0.824346 0.302266 11.00000 0.01788 0.03126 = 0.01702 0.00159 0.00078 -0.00228 C202 1 0.145482 0.903416 0.295404 11.00000 0.01622 0.03775 = 0.02700 0.00156 0.00041 -0.00211 C212 1 0.086603 0.837762 0.287847 11.00000 0.02005 0.04118 = 0.02425 0.00139 0.00131 -0.00383 C222 1 0.018636 0.863329 0.279595 11.00000 0.02569 0.05780 = 0.02944 0.00364 0.00190 0.00196 AFIX 43 H222 2 0.004255 0.938124 0.277157 11.00000 -1.20000 AFIX 0 C232 1 -0.026344 0.777885 0.275155 11.00000 0.02315 0.07736 = 0.03513 0.00047 0.00312 -0.00994 AFIX 43 H232 2 -0.072341 0.794093 0.269504 11.00000 -1.20000 AFIX 0 C242 1 -0.005855 0.666515 0.278787 11.00000 0.02467 0.06835 = 0.03117 -0.00345 0.00443 -0.02259 AFIX 43 H242 2 -0.038493 0.609467 0.275701 11.00000 -1.20000 AFIX 0 C252 1 0.059834 0.638334 0.286646 11.00000 0.03390 0.04173 = 0.02472 -0.00404 0.00629 -0.01185 AFIX 43 H252 2 0.073115 0.562971 0.288985 11.00000 -1.20000 AFIX 0 C262 1 0.107242 0.724947 0.291169 11.00000 0.02386 0.03683 = 0.02000 0.00009 0.00475 -0.00773 C272 1 0.146136 1.026547 0.295691 11.00000 0.02627 0.03859 = 0.05460 0.00363 0.00636 0.00224 AFIX 137 H27D 2 0.163274 1.053888 0.276253 11.00000 -1.50000 H27E 2 0.175069 1.052761 0.314233 11.00000 -1.50000 H27F 2 0.100497 1.054200 0.296777 11.00000 -1.50000 AFIX 0 K5 3 0.291234 0.535800 0.106785 11.00000 0.02789 0.04402 = 0.03280 -0.00607 0.01026 -0.00227 K6 3 0.356780 0.884662 0.144467 11.00000 0.03474 0.03565 = 0.02736 0.00333 0.00754 -0.00854 K7 3 0.551015 0.811469 0.156461 11.00000 0.02572 0.04318 = 0.03222 0.00049 -0.00397 0.00048 K8 3 0.610168 1.125458 0.109684 11.00000 0.03108 0.04035 = 0.02855 -0.00313 0.00049 -0.01186 P3 5 0.227283 0.691050 0.188779 11.00000 0.01819 0.02531 = 0.01988 -0.00017 0.00209 -0.00255 N13 4 0.204323 0.502574 0.153668 11.00000 0.02125 0.03219 = 0.02243 -0.00215 0.00367 -0.00158 N23 4 0.250072 0.739492 0.128774 11.00000 0.02486 0.03188 = 0.02658 0.00289 0.00313 -0.00113 N33 4 0.335541 0.814567 0.203840 11.00000 0.02250 0.03111 = 0.02249 -0.00060 0.00252 -0.00618 C3 1 0.182184 0.753691 0.218742 11.00000 0.02805 0.03863 = 0.02295 -0.00411 0.00507 0.00162 AFIX 137 H3A 2 0.194599 0.717302 0.239201 11.00000 -1.50000 H3B 2 0.133930 0.745303 0.212891 11.00000 -1.50000 H3C 2 0.193425 0.832634 0.220478 11.00000 -1.50000 AFIX 0 C13 1 0.206170 0.548397 0.184004 11.00000 0.01670 0.03029 = 0.02316 -0.00085 -0.00032 -0.00457 C23 1 0.201668 0.470017 0.208069 11.00000 0.02062 0.02864 = 0.02639 0.00155 0.00201 -0.00434 C33 1 0.198843 0.366563 0.192269 11.00000 0.01554 0.02762 = 0.03248 -0.00103 0.00064 -0.00126 C43 1 0.198052 0.255718 0.202154 11.00000 0.02566 0.03210 = 0.03679 0.00581 0.00417 -0.00217 AFIX 43 H43 2 0.199095 0.238784 0.224129 11.00000 -1.20000 AFIX 0 C53 1 0.195784 0.171755 0.180309 11.00000 0.03536 0.02658 = 0.05582 -0.00258 0.00310 -0.00267 AFIX 43 H53 2 0.195102 0.096787 0.187124 11.00000 -1.20000 AFIX 0 C63 1 0.194443 0.196990 0.147227 11.00000 0.03969 0.02553 = 0.04449 -0.01090 0.00527 0.00021 AFIX 43 H63 2 0.191913 0.138252 0.132202 11.00000 -1.20000 AFIX 0 C73 1 0.196741 0.304549 0.136756 11.00000 0.02870 0.04186 = 0.03183 -0.00709 0.00148 -0.00280 AFIX 43 H73 2 0.195932 0.320131 0.114709 11.00000 -1.20000 AFIX 0 C83 1 0.200303 0.391250 0.159033 11.00000 0.02033 0.02837 = 0.03177 -0.00030 0.00362 -0.00365 C93 1 0.204226 0.486522 0.243669 11.00000 0.04164 0.03817 = 0.02377 0.00288 0.00246 -0.00366 AFIX 137 H93A 2 0.243840 0.530460 0.251060 11.00000 -1.50000 H93B 2 0.206712 0.414231 0.254278 11.00000 -1.50000 H93C 2 0.163781 0.525551 0.248698 11.00000 -1.50000 AFIX 0 C103 1 0.208674 0.763573 0.152009 11.00000 0.02180 0.02323 = 0.02211 0.00277 0.00140 -0.00398 C113 1 0.158811 0.842232 0.142837 11.00000 0.02038 0.02868 = 0.03604 0.00296 -0.00042 -0.00164 C123 1 0.169605 0.867589 0.110919 11.00000 0.02959 0.03087 = 0.03159 0.00552 -0.00657 -0.00701 C133 1 0.136538 0.936646 0.087254 11.00000 0.04886 0.03872 = 0.04542 0.01222 -0.00728 0.00244 AFIX 43 H133 2 0.097865 0.977388 0.091424 11.00000 -1.20000 AFIX 0 C143 1 0.161164 0.943991 0.058111 11.00000 0.07352 0.04812 = 0.03592 0.01775 -0.01702 -0.01003 AFIX 43 H143 2 0.139235 0.990296 0.042136 11.00000 -1.20000 AFIX 0 C153 1 0.218490 0.883757 0.051621 11.00000 0.06841 0.04584 = 0.02693 0.00858 -0.00473 -0.01513 AFIX 43 H153 2 0.234874 0.891245 0.031430 11.00000 -1.20000 AFIX 0 C163 1 0.250889 0.815066 0.073672 11.00000 0.04679 0.04422 = 0.02599 0.00310 0.00405 -0.01166 AFIX 43 H163 2 0.289534 0.775160 0.069023 11.00000 -1.20000 AFIX 0 C173 1 0.225819 0.804283 0.103693 11.00000 0.02985 0.02983 = 0.02334 0.00353 -0.00158 -0.00884 C183 1 0.104314 0.890579 0.160300 11.00000 0.03096 0.03430 = 0.05761 0.00710 0.00677 0.00863 AFIX 137 H18G 2 0.076708 0.940439 0.146144 11.00000 -1.50000 H18H 2 0.124260 0.932163 0.178786 11.00000 -1.50000 H18I 2 0.076326 0.830759 0.167390 11.00000 -1.50000 AFIX 0 C193 1 0.314206 0.705900 0.201258 11.00000 0.02169 0.02552 = 0.02285 0.00002 0.00349 -0.00315 C203 1 0.364639 0.627296 0.208728 11.00000 0.03050 0.02970 = 0.02720 0.00089 0.00346 -0.00012 C213 1 0.422945 0.692419 0.216339 11.00000 0.02197 0.04294 = 0.02036 0.00214 0.00052 -0.00415 C223 1 0.491558 0.666053 0.225082 11.00000 0.02707 0.05325 = 0.03220 0.00367 0.00280 0.00411 AFIX 43 H223 2 0.505714 0.591228 0.227788 11.00000 -1.20000 AFIX 0 C233 1 0.537069 0.752260 0.229534 11.00000 0.01806 0.08615 = 0.02412 -0.00261 -0.00095 -0.00916 AFIX 43 H233 2 0.582997 0.735911 0.235326 11.00000 -1.20000 AFIX 0 C243 1 0.516921 0.863370 0.225686 11.00000 0.03228 0.06668 = 0.02723 -0.00224 0.00196 -0.01911 AFIX 43 H243 2 0.549663 0.920287 0.228681 11.00000 -1.20000 AFIX 0 C253 1 0.450749 0.891897 0.217665 11.00000 0.03116 0.04877 = 0.02421 -0.00272 0.00828 -0.01330 AFIX 43 H253 2 0.437541 0.967307 0.215375 11.00000 -1.20000 AFIX 0 C263 1 0.403051 0.805094 0.212943 11.00000 0.02370 0.03985 = 0.01723 -0.00047 0.00340 -0.00652 C273 1 0.363562 0.502676 0.208600 11.00000 0.03595 0.02987 = 0.05163 0.00558 0.00450 0.00465 AFIX 137 H27G 2 0.350130 0.475764 0.228874 11.00000 -1.50000 H27H 2 0.408345 0.474582 0.205654 11.00000 -1.50000 H27I 2 0.331507 0.476481 0.191190 11.00000 -1.50000 AFIX 0 P4 5 0.461852 0.922215 0.069264 11.00000 0.01914 0.03244 = 0.01830 0.00205 0.00146 -0.00236 N14 4 0.446450 0.756137 0.111142 11.00000 0.02847 0.03365 = 0.01974 0.00199 0.00234 -0.00462 N24 4 0.503373 1.007526 0.126327 11.00000 0.02158 0.03157 = 0.02301 -0.00102 0.00105 -0.00204 N34 4 0.570117 1.028406 0.051811 11.00000 0.02670 0.04214 = 0.02290 -0.00388 0.00366 -0.00869 C4 1 0.410570 0.969099 0.034583 11.00000 0.03189 0.04837 = 0.02092 0.00809 -0.00408 -0.00233 AFIX 137 H4A 2 0.425609 0.934033 0.015650 11.00000 -1.50000 H4B 2 0.414356 1.049775 0.032799 11.00000 -1.50000 H4C 2 0.363765 0.949067 0.036378 11.00000 -1.50000 AFIX 0 C14 1 0.440015 0.784853 0.079170 11.00000 0.01944 0.03740 = 0.01951 0.00078 0.00248 -0.00136 C24 1 0.428744 0.694606 0.058629 11.00000 0.02222 0.03464 = 0.02558 -0.00268 0.00247 -0.00305 C34 1 0.429212 0.601556 0.078730 11.00000 0.01843 0.03586 = 0.03382 -0.00048 0.00515 -0.00301 C44 1 0.424456 0.484783 0.073580 11.00000 0.02467 0.03510 = 0.04108 -0.01061 0.00207 -0.00058 AFIX 43 H44 2 0.418632 0.455723 0.052613 11.00000 -1.20000 AFIX 0 C54 1 0.428422 0.414908 0.099400 11.00000 0.02874 0.02769 = 0.06630 -0.00187 0.00683 -0.00107 AFIX 43 H54 2 0.425418 0.337085 0.096178 11.00000 -1.20000 AFIX 0 C64 1 0.436903 0.457506 0.130623 11.00000 0.03667 0.03838 = 0.04419 0.01217 0.00153 0.00122 AFIX 43 H64 2 0.439043 0.407499 0.148040 11.00000 -1.20000 AFIX 0 C74 1 0.442180 0.569959 0.136555 11.00000 0.02705 0.04185 = 0.03219 0.00762 -0.00172 -0.00750 AFIX 43 H74 2 0.447645 0.597318 0.157715 11.00000 -1.20000 AFIX 0 C84 1 0.439274 0.642818 0.110573 11.00000 0.02324 0.03194 = 0.02786 0.00213 0.00159 -0.00277 C94 1 0.422202 0.691275 0.022718 11.00000 0.03655 0.05327 = 0.02202 -0.00384 0.00167 -0.00696 AFIX 137 H94A 2 0.430975 0.615868 0.015600 11.00000 -1.50000 H94B 2 0.454647 0.742393 0.014801 11.00000 -1.50000 H94C 2 0.376745 0.713407 0.014479 11.00000 -1.50000 AFIX 0 C104 1 0.451705 1.012266 0.101871 11.00000 0.02196 0.02815 = 0.02341 0.00258 0.00436 -0.00292 C114 1 0.398559 1.081557 0.108156 11.00000 0.01894 0.02713 = 0.03195 0.00456 0.00424 -0.00039 C124 1 0.418201 1.123677 0.139066 11.00000 0.02797 0.02508 = 0.03254 0.00248 0.00705 -0.00396 C134 1 0.387527 1.193063 0.160280 11.00000 0.03796 0.02510 = 0.04366 0.00317 0.01207 0.00321 AFIX 43 H134 2 0.343743 1.221467 0.154742 11.00000 -1.20000 AFIX 0 C144 1 0.422063 1.218752 0.189034 11.00000 0.05081 0.02935 = 0.03853 -0.00358 0.01487 -0.00270 AFIX 43 H144 2 0.401460 1.264655 0.203485 11.00000 -1.20000 AFIX 0 C154 1 0.487412 1.178580 0.197615 11.00000 0.04336 0.02882 = 0.03229 -0.00434 0.01068 -0.01329 AFIX 43 H154 2 0.510731 1.200610 0.217272 11.00000 -1.20000 AFIX 0 C164 1 0.517752 1.108403 0.178088 11.00000 0.03048 0.03415 = 0.02753 0.00003 0.00453 -0.00806 AFIX 43 H164 2 0.561558 1.080937 0.184145 11.00000 -1.20000 AFIX 0 C174 1 0.482861 1.077599 0.148831 11.00000 0.02135 0.02678 = 0.03006 0.00052 0.00755 -0.00386 C184 1 0.334681 1.110510 0.088270 11.00000 0.03197 0.04092 = 0.04091 0.00120 -0.00284 0.01021 AFIX 137 H18J 2 0.304874 1.150352 0.101324 11.00000 -1.50000 H18K 2 0.312665 1.042461 0.080008 11.00000 -1.50000 H18L 2 0.344813 1.157613 0.070501 11.00000 -1.50000 AFIX 0 C194 1 0.547444 0.926599 0.060521 11.00000 0.02186 0.03830 = 0.02025 -0.00338 0.00376 -0.00415 C204 1 0.593810 0.841147 0.060980 11.00000 0.02397 0.04544 = 0.02399 -0.00269 -0.00009 0.00038 C214 1 0.652391 0.894339 0.050994 11.00000 0.02407 0.05734 = 0.02374 -0.01177 0.00209 -0.00664 C224 1 0.716867 0.855724 0.045502 11.00000 0.03021 0.08175 = 0.03155 -0.01906 -0.00248 0.00428 AFIX 43 H224 2 0.729353 0.780442 0.049008 11.00000 -1.20000 AFIX 0 C234 1 0.761102 0.932253 0.034793 11.00000 0.02501 0.12357 = 0.03291 -0.03513 0.00546 -0.00991 AFIX 43 H234 2 0.804162 0.907928 0.030270 11.00000 -1.20000 AFIX 0 C244 1 0.744486 1.042414 0.030520 11.00000 0.03470 0.10606 = 0.03259 -0.02029 0.00863 -0.03330 AFIX 43 H244 2 0.776951 1.092199 0.023830 11.00000 -1.20000 AFIX 0 C254 1 0.682114 1.082566 0.035666 11.00000 0.03977 0.06536 = 0.03248 -0.00825 0.00398 -0.02425 AFIX 43 H254 2 0.671272 1.158644 0.032469 11.00000 -1.20000 AFIX 0 C264 1 0.634625 1.006729 0.045887 11.00000 0.02964 0.06032 = 0.01654 -0.00997 0.00376 -0.01199 C274 1 0.590344 0.720133 0.068468 11.00000 0.02745 0.04424 = 0.03660 -0.00430 -0.00047 0.00944 AFIX 137 H27J 2 0.567696 0.709967 0.087731 11.00000 -1.50000 H27K 2 0.635806 0.689777 0.071884 11.00000 -1.50000 H27L 2 0.565263 0.681455 0.050688 11.00000 -1.50000 AFIX 0 N15 4 0.407989 0.724651 0.521527 11.00000 0.14770 0.10701 = 0.09978 0.03410 0.02151 -0.02300 C15 1 0.455908 0.746430 0.508550 11.00000 0.12454 0.05944 = 0.07562 0.01428 0.00322 -0.01034 C25 1 0.510386 0.779227 0.492212 11.00000 0.08894 0.08853 = 0.15207 0.00658 0.04571 0.01073 AFIX 137 H25A 2 0.499454 0.848849 0.480936 11.00000 -1.50000 H25B 2 0.519610 0.721695 0.476894 11.00000 -1.50000 H25C 2 0.550021 0.789969 0.507433 11.00000 -1.50000 AFIX 0 HKLF 5 REM l0897a REM R1 = 0.0326 for 21465 Fo > 4sig(Fo) and 0.0342 for all 22187 data REM 1270 parameters refined using 2 restraints END WGHT 0.0481 5.7089 REM Highest difference peak 0.492, deepest hole -0.291, 1-sigma level 0.046 Q1 1 0.5062 0.6660 0.5015 11.00000 0.05 0.49 Q2 1 0.5016 0.5865 0.5032 11.00000 0.05 0.44 Q3 1 0.5567 0.8016 0.1371 11.00000 0.05 0.39 Q4 1 0.4552 1.2253 0.3688 11.00000 0.05 0.33 Q5 1 0.5584 1.1826 0.4328 11.00000 0.05 0.33 Q6 1 0.2914 0.8184 0.3358 11.00000 0.05 0.31 Q7 1 0.4515 0.8430 0.0729 11.00000 0.05 0.29 Q8 1 0.2902 0.9071 0.3151 11.00000 0.05 0.28 Q9 1 0.2142 0.6089 0.1877 11.00000 0.05 0.26 Q10 1 0.4706 0.8971 0.4671 11.00000 0.05 0.25 Q11 1 0.2080 1.0052 0.3741 11.00000 0.05 0.25 Q12 1 0.4367 0.7577 0.0635 11.00000 0.05 0.24 Q13 1 0.4576 0.9942 0.0771 11.00000 0.05 0.24 Q14 1 0.3010 0.5201 0.1292 11.00000 0.05 0.24 Q15 1 0.7174 1.2349 0.1671 11.00000 0.05 0.24 Q16 1 0.3962 0.9778 0.3889 11.00000 0.05 0.24 Q17 1 0.5728 1.3975 0.4376 11.00000 0.05 0.23 Q18 1 0.2153 0.5158 0.1989 11.00000 0.05 0.23 Q19 1 0.0596 0.4195 0.3593 11.00000 0.05 0.23 Q20 1 0.5644 0.8841 0.1468 11.00000 0.05 0.23 ; _shelx_res_checksum 43624 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 K1 K 0.46055(5) 1.21834(8) 0.34809(2) 0.0354(2) Uani 1 1 d . . . . . K2 K 0.40006(5) 0.90488(8) 0.39294(2) 0.0328(2) Uani 1 1 d . . . . . K3 K 0.21931(5) 0.99641(8) 0.39553(2) 0.0351(2) Uani 1 1 d . . . . . K4 K 0.15432(5) 0.64544(8) 0.35929(2) 0.0325(2) Uani 1 1 d . . . . . P1 P 0.54980(5) 1.10789(8) 0.43500(2) 0.0229(2) Uani 1 1 d . . . . . N11 N 0.56602(18) 1.2753(3) 0.39352(8) 0.0258(7) Uani 1 1 d . . . . . N21 N 0.50966(18) 1.0217(3) 0.37786(8) 0.0269(7) Uani 1 1 d . . . . . N31 N 0.43893(19) 1.0042(3) 0.45070(9) 0.0295(8) Uani 1 1 d . . . . . C1 C 0.5990(2) 1.0593(4) 0.47044(11) 0.0350(10) Uani 1 1 d . . . . . H1A H 0.589250 0.980878 0.473807 0.053 Uiso 1 1 calc R U . . . H1B H 0.587698 1.102531 0.488777 0.053 Uiso 1 1 calc R U . . . H1C H 0.646747 1.068246 0.467959 0.053 Uiso 1 1 calc R U . . . C11 C 0.5725(2) 1.2457(3) 0.42553(10) 0.0243(8) Uani 1 1 d . . . . . C21 C 0.5841(2) 1.3340(3) 0.44639(10) 0.0262(8) Uani 1 1 d . . . . . C31 C 0.5831(2) 1.4290(3) 0.42620(10) 0.0261(8) Uani 1 1 d . . . . . C41 C 0.5863(2) 1.5439(4) 0.43148(12) 0.0358(10) Uani 1 1 d . . . . . H41 H 0.592117 1.572356 0.452518 0.043 Uiso 1 1 calc R U . . . C51 C 0.5810(2) 1.6150(4) 0.40578(14) 0.0399(11) Uani 1 1 d . . . . . H51 H 0.582564 1.692704 0.409310 0.048 Uiso 1 1 calc R U . . . C61 C 0.5732(2) 1.5745(4) 0.37457(13) 0.0415(11) Uani 1 1 d . . . . . H61 H 0.570926 1.625429 0.357376 0.050 Uiso 1 1 calc R U . . . C71 C 0.5686(3) 1.4617(4) 0.36817(12) 0.0362(10) Uani 1 1 d . . . . . H71 H 0.563057 1.435186 0.346930 0.043 Uiso 1 1 calc R U . . . C81 C 0.5725(2) 1.3871(3) 0.39433(11) 0.0281(8) Uani 1 1 d . . . . . C91 C 0.5924(3) 1.3361(4) 0.48212(11) 0.0389(11) Uani 1 1 d . . . . . H91A H 0.552592 1.303957 0.490220 0.058 Uiso 1 1 calc R U . . . H91B H 0.597941 1.412849 0.489493 0.058 Uiso 1 1 calc R U . . . H91C H 0.632014 1.292876 0.489931 0.058 Uiso 1 1 calc R U . . . C101 C 0.5601(2) 1.0177(3) 0.40245(9) 0.0226(7) Uani 1 1 d . . . . . C111 C 0.6134(2) 0.9484(3) 0.39631(10) 0.0283(8) Uani 1 1 d . . . . . C121 C 0.5942(2) 0.9053(3) 0.36530(10) 0.0267(8) Uani 1 1 d . . . . . C131 C 0.6251(3) 0.8349(3) 0.34422(12) 0.0359(10) Uani 1 1 d . . . . . H131 H 0.668742 0.805963 0.349823 0.043 Uiso 1 1 calc R U . . . C141 C 0.5902(3) 0.8096(4) 0.31539(12) 0.0398(11) Uani 1 1 d . . . . . H141 H 0.610793 0.764345 0.300796 0.048 Uiso 1 1 calc R U . . . C151 C 0.5243(3) 0.8493(4) 0.30692(11) 0.0369(10) Uani 1 1 d . . . . . H151 H 0.500596 0.826038 0.287483 0.044 Uiso 1 1 calc R U . . . C161 C 0.4945(2) 0.9203(4) 0.32624(11) 0.0327(9) Uani 1 1 d . . . . . H161 H 0.450929 0.948504 0.320119 0.039 Uiso 1 1 calc R U . . . C171 C 0.5298(2) 0.9513(3) 0.35556(10) 0.0263(8) Uani 1 1 d . . . . . C181 C 0.6773(3) 0.9185(4) 0.41627(13) 0.0399(11) Uani 1 1 d . . . . . H18A H 0.708646 0.980814 0.416583 0.060 Uiso 1 1 calc R U . . . H18B H 0.697333 0.853216 0.407222 0.060 Uiso 1 1 calc R U . . . H18C H 0.667398 0.902029 0.438001 0.060 Uiso 1 1 calc R U . . . C191 C 0.4637(2) 1.1058(3) 0.44237(9) 0.0255(8) Uani 1 1 d . . . . . C201 C 0.4177(2) 1.1927(4) 0.44214(10) 0.0300(9) Uani 1 1 d . . . . . C211 C 0.3594(2) 1.1408(4) 0.45126(11) 0.0323(9) Uani 1 1 d . . . . . C221 C 0.2948(2) 1.1817(5) 0.45664(13) 0.0448(12) Uani 1 1 d . . . . . H221 H 0.284282 1.258069 0.453974 0.054 Uiso 1 1 calc R U . . . C231 C 0.2480(3) 1.1082(6) 0.46575(14) 0.0528(15) Uani 1 1 d . . . . . H231 H 0.204827 1.134441 0.469379 0.063 Uiso 1 1 calc R U . . . C241 C 0.2626(3) 0.9977(6) 0.46972(14) 0.0545(17) Uani 1 1 d . . . . . H241 H 0.228683 0.949465 0.475765 0.065 Uiso 1 1 calc R U . . . C251 C 0.3250(3) 0.9533(5) 0.46524(11) 0.0413(11) Uani 1 1 d . . . . . H251 H 0.334385 0.876659 0.468408 0.050 Uiso 1 1 calc R U . . . C261 C 0.3739(2) 1.0277(4) 0.45574(10) 0.0304(9) Uani 1 1 d . . . . . C271 C 0.4226(3) 1.3140(4) 0.43530(12) 0.0371(10) Uani 1 1 d . . . . . H27A H 0.446097 1.351512 0.453723 0.056 Uiso 1 1 calc R U . . . H27B H 0.377479 1.345087 0.430958 0.056 Uiso 1 1 calc R U . . . H27C H 0.447416 1.324819 0.416737 0.056 Uiso 1 1 calc R U . . . P2 P 0.28325(5) 0.83916(8) 0.31442(2) 0.02119(19) Uani 1 1 d . . . . . N12 N 0.30668(18) 1.0282(3) 0.34916(8) 0.0243(7) Uani 1 1 d . . . . . N22 N 0.26038(18) 0.7917(3) 0.37473(8) 0.0264(7) Uani 1 1 d . . . . . N32 N 0.17449(18) 0.7162(3) 0.29981(8) 0.0243(7) Uani 1 1 d . . . . . C2 C 0.3281(2) 0.7759(3) 0.28461(10) 0.0285(8) Uani 1 1 d . . . . . H2A H 0.315848 0.697403 0.282599 0.043 Uiso 1 1 calc R U . . . H2B H 0.376374 0.782432 0.290711 0.043 Uiso 1 1 calc R U . . . H2C H 0.316607 0.813230 0.264215 0.043 Uiso 1 1 calc R U . . . C12 C 0.30434(19) 0.9821(3) 0.31915(9) 0.0228(8) Uani 1 1 d . . . . . C22 C 0.3077(2) 1.0594(3) 0.29490(10) 0.0250(8) Uani 1 1 d . . . . . C32 C 0.3108(2) 1.1633(3) 0.31085(10) 0.0253(8) Uani 1 1 d . . . . . C42 C 0.3111(2) 1.2755(4) 0.30067(12) 0.0323(9) Uani 1 1 d . . . . . H42 H 0.309885 1.293102 0.278728 0.039 Uiso 1 1 calc R U . . . C52 C 0.3133(2) 1.3581(4) 0.32310(13) 0.0377(10) Uani 1 1 d . . . . . H52 H 0.313126 1.433336 0.316480 0.045 Uiso 1 1 calc R U . . . C62 C 0.3158(2) 1.3334(4) 0.35567(13) 0.0389(11) Uani 1 1 d . . . . . H62 H 0.318674 1.392582 0.370556 0.047 Uiso 1 1 calc R U . . . C72 C 0.3141(2) 1.2270(4) 0.36661(12) 0.0334(10) Uani 1 1 d . . . . . H72 H 0.315144 1.212008 0.388693 0.040 Uiso 1 1 calc R U . . . C82 C 0.3109(2) 1.1389(3) 0.34393(10) 0.0263(8) Uani 1 1 d . . . . . C92 C 0.3048(3) 1.0437(4) 0.25948(10) 0.0346(10) Uani 1 1 d . . . . . H92A H 0.342341 0.997083 0.254476 0.052 Uiso 1 1 calc R U . . . H92B H 0.307674 1.115972 0.249155 0.052 Uiso 1 1 calc R U . . . H92C H 0.262459 1.007733 0.251748 0.052 Uiso 1 1 calc R U . . . C102 C 0.3013(2) 0.7667(3) 0.35106(10) 0.0245(8) Uani 1 1 d . . . . . C112 C 0.3513(2) 0.6882(3) 0.36041(10) 0.0279(9) Uani 1 1 d . . . . . C122 C 0.3400(2) 0.6620(3) 0.39250(11) 0.0323(9) Uani 1 1 d . . . . . C132 C 0.3733(3) 0.5920(4) 0.41605(13) 0.0431(12) Uani 1 1 d . . . . . H132 H 0.411512 0.550087 0.411881 0.052 Uiso 1 1 calc R U . . . C142 C 0.3481(3) 0.5869(4) 0.44515(13) 0.0485(14) Uani 1 1 d . . . . . H142 H 0.369738 0.540440 0.461183 0.058 Uiso 1 1 calc R U . . . C152 C 0.2916(3) 0.6479(4) 0.45195(13) 0.0460(13) Uani 1 1 d . . . . . H152 H 0.275929 0.641314 0.472315 0.055 Uiso 1 1 calc R U . . . C162 C 0.2586(3) 0.7170(4) 0.42974(11) 0.0375(10) Uani 1 1 d . . . . . H162 H 0.220003 0.757318 0.434276 0.045 Uiso 1 1 calc R U . . . C172 C 0.2844(2) 0.7260(3) 0.39967(10) 0.0288(9) Uani 1 1 d . . . . . C182 C 0.4057(3) 0.6379(4) 0.34302(13) 0.0400(11) Uani 1 1 d . . . . . H18D H 0.385774 0.604441 0.323164 0.060 Uiso 1 1 calc R U . . . H18E H 0.429154 0.580808 0.356331 0.060 Uiso 1 1 calc R U . . . H18F H 0.437466 0.695685 0.338239 0.060 Uiso 1 1 calc R U . . . C192 C 0.19578(19) 0.8243(3) 0.30227(9) 0.0221(7) Uani 1 1 d . . . . . C202 C 0.1455(2) 0.9034(4) 0.29540(10) 0.0271(8) Uani 1 1 d . . . . . C212 C 0.0866(2) 0.8378(4) 0.28785(10) 0.0286(9) Uani 1 1 d . . . . . C222 C 0.0186(2) 0.8633(4) 0.27960(11) 0.0377(10) Uani 1 1 d . . . . . H222 H 0.004255 0.938124 0.277157 0.045 Uiso 1 1 calc R U . . . C232 C -0.0263(3) 0.7779(5) 0.27515(12) 0.0452(12) Uani 1 1 d . . . . . H232 H -0.072341 0.794093 0.269504 0.054 Uiso 1 1 calc R U . . . C242 C -0.0059(2) 0.6665(5) 0.27879(12) 0.0413(12) Uani 1 1 d . . . . . H242 H -0.038493 0.609467 0.275701 0.050 Uiso 1 1 calc R U . . . C252 C 0.0598(2) 0.6383(4) 0.28665(10) 0.0332(10) Uani 1 1 d . . . . . H252 H 0.073115 0.562971 0.288985 0.040 Uiso 1 1 calc R U . . . C262 C 0.1072(2) 0.7249(4) 0.29117(10) 0.0267(8) Uani 1 1 d . . . . . C272 C 0.1461(2) 1.0265(4) 0.29569(13) 0.0397(11) Uani 1 1 d . . . . . H27D H 0.163274 1.053888 0.276253 0.059 Uiso 1 1 calc R U . . . H27E H 0.175069 1.052761 0.314233 0.059 Uiso 1 1 calc R U . . . H27F H 0.100497 1.054200 0.296777 0.059 Uiso 1 1 calc R U . . . K5 K 0.29123(5) 0.53580(8) 0.10678(2) 0.0344(2) Uani 1 1 d . . . . . K6 K 0.35678(5) 0.88466(8) 0.14447(2) 0.0323(2) Uani 1 1 d . . . . . K7 K 0.55102(5) 0.81147(8) 0.15646(2) 0.0342(2) Uani 1 1 d . . . . . K8 K 0.61017(5) 1.12546(8) 0.10968(2) 0.0335(2) Uani 1 1 d . . . . . P3 P 0.22728(5) 0.69105(8) 0.18878(2) 0.02112(19) Uani 1 1 d . . . . . N13 N 0.20432(17) 0.5026(3) 0.15367(8) 0.0252(7) Uani 1 1 d . . . . . N23 N 0.25007(18) 0.7395(3) 0.12877(8) 0.0277(7) Uani 1 1 d . . . . . N33 N 0.33554(17) 0.8146(3) 0.20384(8) 0.0253(7) Uani 1 1 d . . . . . C3 C 0.1822(2) 0.7537(4) 0.21874(10) 0.0297(9) Uani 1 1 d . . . . . H3A H 0.194599 0.717302 0.239201 0.045 Uiso 1 1 calc R U . . . H3B H 0.133930 0.745303 0.212891 0.045 Uiso 1 1 calc R U . . . H3C H 0.193425 0.832634 0.220478 0.045 Uiso 1 1 calc R U . . . C13 C 0.20617(19) 0.5484(3) 0.18400(9) 0.0235(8) Uani 1 1 d . . . . . C23 C 0.2017(2) 0.4700(3) 0.20807(10) 0.0252(8) Uani 1 1 d . . . . . C33 C 0.19884(19) 0.3666(3) 0.19227(10) 0.0253(8) Uani 1 1 d . . . . . C43 C 0.1981(2) 0.2557(4) 0.20215(12) 0.0314(9) Uani 1 1 d . . . . . H43 H 0.199095 0.238784 0.224129 0.038 Uiso 1 1 calc R U . . . C53 C 0.1958(3) 0.1718(4) 0.18031(13) 0.0394(11) Uani 1 1 d . . . . . H53 H 0.195102 0.096787 0.187124 0.047 Uiso 1 1 calc R U . . . C63 C 0.1944(3) 0.1970(4) 0.14723(13) 0.0365(11) Uani 1 1 d . . . . . H63 H 0.191913 0.138252 0.132202 0.044 Uiso 1 1 calc R U . . . C73 C 0.1967(2) 0.3045(4) 0.13676(11) 0.0342(10) Uani 1 1 d . . . . . H73 H 0.195932 0.320131 0.114709 0.041 Uiso 1 1 calc R U . . . C83 C 0.2003(2) 0.3912(3) 0.15903(11) 0.0268(9) Uani 1 1 d . . . . . C93 C 0.2042(3) 0.4865(4) 0.24367(10) 0.0346(10) Uani 1 1 d . . . . . H93A H 0.243840 0.530460 0.251060 0.052 Uiso 1 1 calc R U . . . H93B H 0.206712 0.414231 0.254278 0.052 Uiso 1 1 calc R U . . . H93C H 0.163781 0.525551 0.248698 0.052 Uiso 1 1 calc R U . . . C103 C 0.20867(19) 0.7636(3) 0.15201(9) 0.0224(7) Uani 1 1 d . . . . . C113 C 0.1588(2) 0.8422(3) 0.14284(11) 0.0286(9) Uani 1 1 d . . . . . C123 C 0.1696(2) 0.8676(4) 0.11092(11) 0.0313(9) Uani 1 1 d . . . . . C133 C 0.1365(3) 0.9366(4) 0.08725(13) 0.0451(12) Uani 1 1 d . . . . . H133 H 0.097865 0.977388 0.091424 0.054 Uiso 1 1 calc R U . . . C143 C 0.1612(3) 0.9440(5) 0.05811(13) 0.0541(15) Uani 1 1 d . . . . . H143 H 0.139235 0.990296 0.042136 0.065 Uiso 1 1 calc R U . . . C153 C 0.2185(3) 0.8838(4) 0.05162(12) 0.0477(13) Uani 1 1 d . . . . . H153 H 0.234874 0.891245 0.031430 0.057 Uiso 1 1 calc R U . . . C163 C 0.2509(3) 0.8151(4) 0.07367(11) 0.0390(11) Uani 1 1 d . . . . . H163 H 0.289534 0.775160 0.069023 0.047 Uiso 1 1 calc R U . . . C173 C 0.2258(2) 0.8043(3) 0.10369(10) 0.0280(8) Uani 1 1 d . . . . . C183 C 0.1043(2) 0.8906(4) 0.16030(14) 0.0408(11) Uani 1 1 d . . . . . H18G H 0.076708 0.940439 0.146144 0.061 Uiso 1 1 calc R U . . . H18H H 0.124260 0.932163 0.178786 0.061 Uiso 1 1 calc R U . . . H18I H 0.076326 0.830759 0.167390 0.061 Uiso 1 1 calc R U . . . C193 C 0.3142(2) 0.7059(3) 0.20126(10) 0.0233(8) Uani 1 1 d . . . . . C203 C 0.3646(2) 0.6273(3) 0.20873(10) 0.0291(9) Uani 1 1 d . . . . . C213 C 0.4229(2) 0.6924(4) 0.21634(10) 0.0285(9) Uani 1 1 d . . . . . C223 C 0.4916(2) 0.6661(4) 0.22508(11) 0.0375(10) Uani 1 1 d . . . . . H223 H 0.505714 0.591228 0.227788 0.045 Uiso 1 1 calc R U . . . C233 C 0.5371(2) 0.7523(5) 0.22953(11) 0.0430(12) Uani 1 1 d . . . . . H233 H 0.582997 0.735911 0.235326 0.052 Uiso 1 1 calc R U . . . C243 C 0.5169(3) 0.8634(5) 0.22569(11) 0.0421(12) Uani 1 1 d . . . . . H243 H 0.549663 0.920287 0.228681 0.051 Uiso 1 1 calc R U . . . C253 C 0.4507(2) 0.8919(4) 0.21766(10) 0.0343(10) Uani 1 1 d . . . . . H253 H 0.437541 0.967307 0.215375 0.041 Uiso 1 1 calc R U . . . C263 C 0.4031(2) 0.8051(4) 0.21294(9) 0.0268(8) Uani 1 1 d . . . . . C273 C 0.3636(3) 0.5027(4) 0.20860(13) 0.0391(11) Uani 1 1 d . . . . . H27G H 0.350130 0.475764 0.228874 0.059 Uiso 1 1 calc R U . . . H27H H 0.408345 0.474582 0.205654 0.059 Uiso 1 1 calc R U . . . H27I H 0.331507 0.476481 0.191190 0.059 Uiso 1 1 calc R U . . . P4 P 0.46185(5) 0.92222(8) 0.06926(2) 0.0233(2) Uani 1 1 d . . . . . N14 N 0.44645(18) 0.7561(3) 0.11114(8) 0.0273(7) Uani 1 1 d . . . . . N24 N 0.50337(17) 1.0075(3) 0.12633(8) 0.0255(7) Uani 1 1 d . . . . . N34 N 0.57012(19) 1.0284(3) 0.05181(8) 0.0305(8) Uani 1 1 d . . . . . C4 C 0.4106(2) 0.9691(4) 0.03458(10) 0.0342(10) Uani 1 1 d . . . . . H4A H 0.425609 0.934033 0.015650 0.051 Uiso 1 1 calc R U . . . H4B H 0.414356 1.049775 0.032799 0.051 Uiso 1 1 calc R U . . . H4C H 0.363765 0.949067 0.036378 0.051 Uiso 1 1 calc R U . . . C14 C 0.4400(2) 0.7849(3) 0.07917(9) 0.0254(8) Uani 1 1 d . . . . . C24 C 0.4287(2) 0.6946(3) 0.05863(10) 0.0275(8) Uani 1 1 d . . . . . C34 C 0.4292(2) 0.6016(4) 0.07873(11) 0.0292(9) Uani 1 1 d . . . . . C44 C 0.4245(2) 0.4848(4) 0.07358(12) 0.0337(10) Uani 1 1 d . . . . . H44 H 0.418632 0.455723 0.052613 0.040 Uiso 1 1 calc R U . . . C54 C 0.4284(2) 0.4149(4) 0.09940(14) 0.0408(12) Uani 1 1 d . . . . . H54 H 0.425418 0.337085 0.096178 0.049 Uiso 1 1 calc R U . . . C64 C 0.4369(3) 0.4575(4) 0.13062(13) 0.0399(11) Uani 1 1 d . . . . . H64 H 0.439043 0.407499 0.148040 0.048 Uiso 1 1 calc R U . . . C74 C 0.4422(2) 0.5700(4) 0.13656(11) 0.0340(10) Uani 1 1 d . . . . . H74 H 0.447645 0.597318 0.157715 0.041 Uiso 1 1 calc R U . . . C84 C 0.4393(2) 0.6428(3) 0.11057(11) 0.0277(9) Uani 1 1 d . . . . . C94 C 0.4222(3) 0.6913(4) 0.02272(11) 0.0374(10) Uani 1 1 d . . . . . H94A H 0.430975 0.615868 0.015600 0.056 Uiso 1 1 calc R U . . . H94B H 0.454647 0.742393 0.014801 0.056 Uiso 1 1 calc R U . . . H94C H 0.376745 0.713407 0.014479 0.056 Uiso 1 1 calc R U . . . C104 C 0.4517(2) 1.0123(3) 0.10187(9) 0.0244(8) Uani 1 1 d . . . . . C114 C 0.39856(19) 1.0816(3) 0.10816(10) 0.0259(8) Uani 1 1 d . . . . . C124 C 0.4182(2) 1.1237(3) 0.13907(10) 0.0283(9) Uani 1 1 d . . . . . C134 C 0.3875(3) 1.1931(3) 0.16028(12) 0.0350(10) Uani 1 1 d . . . . . H134 H 0.343743 1.221467 0.154742 0.042 Uiso 1 1 calc R U . . . C144 C 0.4221(3) 1.2188(4) 0.18903(12) 0.0389(11) Uani 1 1 d . . . . . H144 H 0.401460 1.264655 0.203485 0.047 Uiso 1 1 calc R U . . . C154 C 0.4874(3) 1.1786(4) 0.19762(11) 0.0344(10) Uani 1 1 d . . . . . H154 H 0.510731 1.200610 0.217272 0.041 Uiso 1 1 calc R U . . . C164 C 0.5178(2) 1.1084(4) 0.17809(10) 0.0306(9) Uani 1 1 d . . . . . H164 H 0.561558 1.080937 0.184145 0.037 Uiso 1 1 calc R U . . . C174 C 0.4829(2) 1.0776(3) 0.14883(10) 0.0257(8) Uani 1 1 d . . . . . C184 C 0.3347(2) 1.1105(4) 0.08827(12) 0.0384(11) Uani 1 1 d . . . . . H18J H 0.304874 1.150352 0.101324 0.058 Uiso 1 1 calc R U . . . H18K H 0.312665 1.042461 0.080008 0.058 Uiso 1 1 calc R U . . . H18L H 0.344813 1.157613 0.070501 0.058 Uiso 1 1 calc R U . . . C194 C 0.5474(2) 0.9266(4) 0.06052(10) 0.0267(8) Uani 1 1 d . . . . . C204 C 0.5938(2) 0.8411(4) 0.06098(10) 0.0313(9) Uani 1 1 d . . . . . C214 C 0.6524(2) 0.8943(4) 0.05099(11) 0.0351(10) Uani 1 1 d . . . . . C224 C 0.7169(3) 0.8557(5) 0.04550(12) 0.0482(13) Uani 1 1 d . . . . . H224 H 0.729353 0.780442 0.049008 0.058 Uiso 1 1 calc R U . . . C234 C 0.7611(3) 0.9323(7) 0.03479(15) 0.0603(19) Uani 1 1 d . . . . . H234 H 0.804162 0.907928 0.030270 0.072 Uiso 1 1 calc R U . . . C244 C 0.7445(3) 1.0424(6) 0.03052(13) 0.0574(18) Uani 1 1 d . . . . . H244 H 0.776951 1.092199 0.023830 0.069 Uiso 1 1 calc R U . . . C254 C 0.6821(3) 1.0826(5) 0.03567(12) 0.0458(12) Uani 1 1 d . . . . . H254 H 0.671272 1.158644 0.032469 0.055 Uiso 1 1 calc R U . . . C264 C 0.6346(2) 1.0067(4) 0.04589(10) 0.0354(10) Uani 1 1 d . . . . . C274 C 0.5903(2) 0.7201(4) 0.06847(12) 0.0364(10) Uani 1 1 d . . . . . H27J H 0.567696 0.709967 0.087731 0.055 Uiso 1 1 calc R U . . . H27K H 0.635806 0.689777 0.071884 0.055 Uiso 1 1 calc R U . . . H27L H 0.565263 0.681455 0.050688 0.055 Uiso 1 1 calc R U . . . N15 N 0.4080(5) 0.7247(7) 0.5215(2) 0.118(3) Uani 1 1 d . . . . . C15 C 0.4559(5) 0.7464(6) 0.5085(2) 0.087(2) Uani 1 1 d . . . . . C25 C 0.5104(5) 0.7792(8) 0.4922(3) 0.108(3) Uani 1 1 d . . . . . H25A H 0.499454 0.848849 0.480936 0.161 Uiso 1 1 calc R U . . . H25B H 0.519610 0.721695 0.476894 0.161 Uiso 1 1 calc R U . . . H25C H 0.550021 0.789969 0.507433 0.161 Uiso 1 1 calc R 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 K1 0.0269(5) 0.0434(5) 0.0344(5) 0.0012(4) -0.0039(4) -0.0008(4) K2 0.0294(5) 0.0400(5) 0.0283(5) -0.0024(4) -0.0009(4) -0.0119(4) K3 0.0287(5) 0.0428(5) 0.0354(5) -0.0048(4) 0.0107(4) -0.0025(4) K4 0.0349(5) 0.0360(5) 0.0271(4) 0.0041(3) 0.0061(4) -0.0094(4) P1 0.0212(5) 0.0288(5) 0.0185(5) 0.0017(4) 0.0004(4) -0.0053(4) N11 0.0227(18) 0.0345(18) 0.0198(16) 0.0022(13) 0.0004(13) -0.0057(14) N21 0.0223(18) 0.0357(18) 0.0231(17) -0.0014(13) 0.0040(14) -0.0021(14) N31 0.028(2) 0.0342(19) 0.0265(18) 0.0003(14) 0.0023(15) -0.0102(14) C1 0.034(2) 0.041(2) 0.028(2) 0.0089(17) -0.0080(18) -0.0060(18) C11 0.0201(19) 0.0298(19) 0.0233(19) 0.0012(14) 0.0029(15) -0.0053(15) C21 0.022(2) 0.033(2) 0.024(2) 0.0005(15) 0.0035(16) -0.0079(15) C31 0.020(2) 0.035(2) 0.024(2) 0.0011(15) 0.0045(16) -0.0059(16) C41 0.028(2) 0.037(2) 0.045(3) -0.0018(19) 0.0129(19) -0.0050(17) C51 0.028(2) 0.034(2) 0.058(3) 0.004(2) 0.003(2) -0.0032(17) C61 0.027(2) 0.041(3) 0.054(3) 0.017(2) -0.003(2) -0.0068(19) C71 0.035(3) 0.041(3) 0.032(2) 0.0091(18) -0.0018(19) -0.0053(19) C81 0.021(2) 0.032(2) 0.031(2) 0.0019(16) 0.0018(16) -0.0050(15) C91 0.049(3) 0.042(2) 0.027(2) -0.0046(17) 0.008(2) -0.014(2) C101 0.0188(18) 0.0258(18) 0.0233(19) -0.0003(13) 0.0029(15) -0.0051(14) C111 0.027(2) 0.025(2) 0.033(2) 0.0028(15) 0.0027(17) -0.0039(15) C121 0.025(2) 0.0216(18) 0.034(2) 0.0034(15) 0.0081(17) -0.0033(14) C131 0.036(3) 0.024(2) 0.049(3) -0.0020(18) 0.014(2) 0.0008(17) C141 0.052(3) 0.027(2) 0.043(3) -0.0059(18) 0.022(2) -0.0011(19) C151 0.049(3) 0.036(2) 0.026(2) -0.0034(17) 0.006(2) -0.012(2) C161 0.031(2) 0.039(2) 0.029(2) -0.0013(17) 0.0057(18) -0.0059(17) C171 0.030(2) 0.0230(19) 0.027(2) 0.0005(14) 0.0066(16) -0.0052(15) C181 0.032(3) 0.040(3) 0.046(3) -0.001(2) 0.000(2) 0.0079(19) C191 0.026(2) 0.033(2) 0.0171(18) -0.0014(14) 0.0019(15) -0.0096(15) C201 0.027(2) 0.040(2) 0.022(2) -0.0036(16) 0.0011(16) -0.0045(17) C211 0.026(2) 0.048(3) 0.022(2) -0.0051(17) -0.0007(17) -0.0059(18) C221 0.025(2) 0.073(4) 0.036(3) -0.015(2) -0.0004(19) 0.002(2) C231 0.024(3) 0.097(5) 0.038(3) -0.016(3) 0.003(2) -0.007(2) C241 0.033(3) 0.103(5) 0.030(3) -0.013(3) 0.013(2) -0.032(3) C251 0.036(3) 0.066(3) 0.022(2) -0.0027(19) 0.0031(18) -0.024(2) C261 0.024(2) 0.048(3) 0.019(2) -0.0039(16) 0.0022(16) -0.0125(18) C271 0.038(3) 0.039(2) 0.033(2) -0.0022(18) -0.002(2) 0.0024(19) P2 0.0189(5) 0.0253(5) 0.0193(4) 0.0000(3) 0.0016(4) -0.0031(4) N12 0.0237(18) 0.0277(17) 0.0211(17) -0.0026(12) 0.0006(13) -0.0071(13) N22 0.0256(18) 0.0335(18) 0.0198(16) 0.0039(13) 0.0020(13) -0.0044(13) N32 0.0243(18) 0.0288(17) 0.0199(16) 0.0011(12) 0.0028(13) -0.0053(13) C2 0.024(2) 0.033(2) 0.029(2) -0.0048(16) 0.0060(16) -0.0029(16) C12 0.0186(19) 0.0270(19) 0.0227(19) -0.0016(14) 0.0022(15) -0.0038(14) C22 0.0217(19) 0.028(2) 0.025(2) -0.0011(15) 0.0019(15) -0.0063(15) C32 0.0192(19) 0.028(2) 0.029(2) 0.0004(15) 0.0034(16) -0.0031(15) C42 0.028(2) 0.033(2) 0.036(2) 0.0037(17) 0.0025(18) -0.0025(17) C52 0.031(2) 0.028(2) 0.055(3) 0.0014(19) 0.008(2) -0.0026(17) C62 0.028(2) 0.036(2) 0.053(3) -0.015(2) 0.007(2) -0.0074(18) C72 0.028(2) 0.036(2) 0.037(3) -0.0090(18) 0.0042(19) -0.0036(17) C82 0.0170(19) 0.036(2) 0.026(2) -0.0048(16) 0.0028(15) -0.0045(15) C92 0.046(3) 0.034(2) 0.024(2) 0.0019(16) 0.0027(19) -0.0037(18) C102 0.0215(19) 0.0254(19) 0.026(2) 0.0023(14) 0.0004(15) -0.0034(14) C112 0.029(2) 0.0208(18) 0.033(2) 0.0043(15) -0.0011(17) -0.0056(15) C122 0.034(2) 0.026(2) 0.035(2) 0.0041(16) -0.0058(18) -0.0077(16) C132 0.047(3) 0.031(2) 0.049(3) 0.009(2) -0.008(2) 0.003(2) C142 0.062(4) 0.042(3) 0.038(3) 0.017(2) -0.014(3) -0.005(2) C152 0.060(4) 0.044(3) 0.033(3) 0.010(2) -0.003(2) -0.014(2) C162 0.045(3) 0.041(2) 0.026(2) 0.0031(17) -0.001(2) -0.011(2) C172 0.031(2) 0.030(2) 0.025(2) 0.0031(15) -0.0022(17) -0.0094(16) C182 0.034(3) 0.036(2) 0.051(3) 0.005(2) 0.006(2) 0.0066(19) C192 0.0179(19) 0.0313(19) 0.0170(17) 0.0016(13) 0.0008(14) -0.0023(14) C202 0.0162(19) 0.038(2) 0.027(2) 0.0016(16) 0.0004(15) -0.0021(16) C212 0.020(2) 0.041(2) 0.024(2) 0.0014(16) 0.0013(16) -0.0038(16) C222 0.026(2) 0.058(3) 0.029(2) 0.0036(19) 0.0019(18) 0.0020(19) C232 0.023(2) 0.077(4) 0.035(3) 0.000(2) 0.003(2) -0.010(2) C242 0.025(3) 0.068(3) 0.031(2) -0.003(2) 0.0044(19) -0.023(2) C252 0.034(3) 0.042(2) 0.025(2) -0.0040(16) 0.0063(18) -0.0118(18) C262 0.024(2) 0.037(2) 0.0200(19) 0.0001(15) 0.0047(16) -0.0077(16) C272 0.026(2) 0.039(2) 0.055(3) 0.004(2) 0.006(2) 0.0022(18) K5 0.0279(5) 0.0440(5) 0.0328(5) -0.0061(4) 0.0103(4) -0.0023(4) K6 0.0347(5) 0.0357(5) 0.0274(5) 0.0033(3) 0.0075(4) -0.0085(4) K7 0.0257(5) 0.0432(5) 0.0322(5) 0.0005(4) -0.0040(4) 0.0005(4) K8 0.0311(5) 0.0403(5) 0.0286(5) -0.0031(4) 0.0005(4) -0.0119(4) P3 0.0182(5) 0.0253(5) 0.0199(5) -0.0002(3) 0.0021(4) -0.0026(3) N13 0.0212(17) 0.0322(17) 0.0224(17) -0.0021(12) 0.0037(13) -0.0016(13) N23 0.0249(18) 0.0319(18) 0.0266(18) 0.0029(13) 0.0031(14) -0.0011(13) N33 0.0225(17) 0.0311(17) 0.0225(16) -0.0006(13) 0.0025(13) -0.0062(13) C3 0.028(2) 0.039(2) 0.023(2) -0.0041(16) 0.0051(16) 0.0016(17) C13 0.0167(18) 0.030(2) 0.0232(19) -0.0008(14) -0.0003(14) -0.0046(14) C23 0.0206(19) 0.029(2) 0.026(2) 0.0016(15) 0.0020(15) -0.0043(15) C33 0.0155(18) 0.0276(19) 0.032(2) -0.0010(15) 0.0006(16) -0.0013(14) C43 0.026(2) 0.032(2) 0.037(2) 0.0058(17) 0.0042(18) -0.0022(17) C53 0.035(3) 0.027(2) 0.056(3) -0.0026(19) 0.003(2) -0.0027(18) C63 0.040(3) 0.026(2) 0.044(3) -0.0109(18) 0.005(2) 0.0002(18) C73 0.029(2) 0.042(2) 0.032(2) -0.0071(17) 0.0015(18) -0.0028(18) C83 0.020(2) 0.028(2) 0.032(2) -0.0003(16) 0.0036(17) -0.0037(15) C93 0.042(3) 0.038(2) 0.024(2) 0.0029(16) 0.0025(19) -0.0037(19) C103 0.0218(19) 0.0232(18) 0.0221(19) 0.0028(13) 0.0014(14) -0.0040(14) C113 0.020(2) 0.029(2) 0.036(2) 0.0030(16) -0.0004(17) -0.0016(15) C123 0.030(2) 0.031(2) 0.032(2) 0.0055(16) -0.0066(18) -0.0070(16) C133 0.049(3) 0.039(3) 0.045(3) 0.012(2) -0.007(2) 0.002(2) C143 0.074(4) 0.048(3) 0.036(3) 0.018(2) -0.017(3) -0.010(3) C153 0.068(4) 0.046(3) 0.027(2) 0.009(2) -0.005(2) -0.015(3) C163 0.047(3) 0.044(3) 0.026(2) 0.0031(18) 0.004(2) -0.012(2) C173 0.030(2) 0.030(2) 0.023(2) 0.0035(15) -0.0016(16) -0.0088(16) C183 0.031(3) 0.034(2) 0.058(3) 0.007(2) 0.007(2) 0.0086(19) C193 0.022(2) 0.0255(19) 0.0228(19) 0.0000(14) 0.0035(16) -0.0032(14) C203 0.031(2) 0.030(2) 0.027(2) 0.0009(15) 0.0035(17) -0.0001(16) C213 0.022(2) 0.043(2) 0.020(2) 0.0021(16) 0.0005(16) -0.0041(17) C223 0.027(2) 0.053(3) 0.032(2) 0.0037(19) 0.0028(18) 0.0041(19) C233 0.018(2) 0.086(4) 0.024(2) -0.003(2) -0.0010(18) -0.009(2) C243 0.032(3) 0.067(3) 0.027(2) -0.002(2) 0.0020(19) -0.019(2) C253 0.031(2) 0.049(3) 0.024(2) -0.0027(17) 0.0083(18) -0.0133(19) C263 0.024(2) 0.040(2) 0.0172(18) -0.0005(15) 0.0034(15) -0.0065(16) C273 0.036(3) 0.030(2) 0.052(3) 0.006(2) 0.004(2) 0.0046(18) P4 0.0191(5) 0.0324(5) 0.0183(5) 0.0020(4) 0.0015(4) -0.0024(4) N14 0.0285(18) 0.0336(18) 0.0197(17) 0.0020(13) 0.0023(14) -0.0046(14) N24 0.0216(17) 0.0316(17) 0.0230(17) -0.0010(13) 0.0010(14) -0.0020(13) N34 0.0267(19) 0.042(2) 0.0229(17) -0.0039(14) 0.0037(14) -0.0087(15) C4 0.032(2) 0.048(3) 0.021(2) 0.0081(17) -0.0041(17) -0.0023(18) C14 0.0194(19) 0.037(2) 0.0195(18) 0.0008(15) 0.0025(14) -0.0014(15) C24 0.022(2) 0.035(2) 0.026(2) -0.0027(15) 0.0025(16) -0.0031(15) C34 0.018(2) 0.036(2) 0.034(2) -0.0005(17) 0.0052(17) -0.0030(15) C44 0.025(2) 0.035(2) 0.041(3) -0.0106(18) 0.0021(18) -0.0006(17) C54 0.029(2) 0.028(2) 0.066(4) -0.002(2) 0.007(2) -0.0011(17) C64 0.037(3) 0.038(3) 0.044(3) 0.012(2) 0.002(2) 0.001(2) C74 0.027(2) 0.042(2) 0.032(2) 0.0076(18) -0.0017(18) -0.0075(18) C84 0.023(2) 0.032(2) 0.028(2) 0.0021(16) 0.0016(17) -0.0028(16) C94 0.037(3) 0.053(3) 0.022(2) -0.0038(18) 0.0017(18) -0.007(2) C104 0.022(2) 0.0282(19) 0.0234(19) 0.0026(14) 0.0044(15) -0.0029(15) C114 0.0189(19) 0.027(2) 0.032(2) 0.0046(15) 0.0042(16) -0.0004(14) C124 0.028(2) 0.025(2) 0.033(2) 0.0025(15) 0.0071(17) -0.0040(15) C134 0.038(3) 0.025(2) 0.044(3) 0.0032(17) 0.012(2) 0.0032(17) C144 0.051(3) 0.029(2) 0.039(3) -0.0036(18) 0.015(2) -0.003(2) C154 0.043(3) 0.029(2) 0.032(2) -0.0043(16) 0.0107(19) -0.0133(18) C164 0.030(2) 0.034(2) 0.028(2) 0.0000(16) 0.0045(18) -0.0081(17) C174 0.0214(19) 0.0268(19) 0.030(2) 0.0005(15) 0.0076(15) -0.0039(14) C184 0.032(3) 0.041(3) 0.041(3) 0.0012(19) -0.003(2) 0.0102(19) C194 0.022(2) 0.038(2) 0.0202(19) -0.0034(15) 0.0038(16) -0.0042(16) C204 0.024(2) 0.045(3) 0.024(2) -0.0027(17) -0.0001(16) 0.0004(17) C214 0.024(2) 0.057(3) 0.024(2) -0.0118(19) 0.0021(17) -0.0066(19) C224 0.030(3) 0.082(4) 0.032(3) -0.019(2) -0.002(2) 0.004(2) C234 0.025(3) 0.124(6) 0.033(3) -0.035(3) 0.005(2) -0.010(3) C244 0.035(3) 0.106(5) 0.033(3) -0.020(3) 0.009(2) -0.033(3) C254 0.040(3) 0.065(3) 0.032(2) -0.008(2) 0.004(2) -0.024(2) C264 0.030(2) 0.060(3) 0.0165(19) -0.0100(17) 0.0038(16) -0.012(2) C274 0.027(2) 0.044(3) 0.037(3) -0.0043(19) -0.0005(19) 0.0094(19) N15 0.148(8) 0.107(6) 0.100(6) 0.034(5) 0.022(5) -0.023(6) C15 0.125(7) 0.059(4) 0.076(5) 0.014(4) 0.003(5) -0.010(5) C25 0.089(6) 0.089(6) 0.152(11) 0.007(6) 0.046(7) 0.011(5) 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' K K 0.2009 0.2494 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_orient_matrix_type _diffrn_orient_matrix_UB_11 _diffrn_orient_matrix_UB_12 _diffrn_orient_matrix_UB_13 _diffrn_orient_matrix_UB_21 _diffrn_orient_matrix_UB_22 _diffrn_orient_matrix_UB_23 _diffrn_orient_matrix_UB_31 _diffrn_orient_matrix_UB_32 _diffrn_orient_matrix_UB_33 'Nonius RMAT' 0.0217113 0.0634117 0.0122523 0.0301111 0.0120990 -0.0171098 -0.0335800 0.0518483 -0.0109923 'Nonius RMAT' -0.0164973 -0.0634119 0.0122523 -0.0373922 -0.0120987 -0.0171098 0.0289022 -0.0518481 -0.0109923 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 N11 K1 N21 72.15(10) . . ? N11 K1 C72 119.06(12) . . ? N21 K1 C72 102.24(12) . . ? N11 K1 C242 118.17(12) . 3 ? N21 K1 C242 98.71(14) . 3 ? C72 K1 C242 122.58(13) . 3 ? N11 K1 C82 140.03(11) . . ? N21 K1 C82 93.29(11) . . ? C72 K1 C82 26.40(11) . . ? C242 K1 C82 100.45(12) 3 . ? N11 K1 C232 118.46(12) . 3 ? N21 K1 C232 124.08(14) . 3 ? C72 K1 C232 113.92(14) . 3 ? C242 K1 C232 25.65(15) 3 3 ? C82 K1 C232 100.69(12) . 3 ? N11 K1 C62 116.55(12) . . ? N21 K1 C62 126.08(13) . . ? C72 K1 C62 24.58(13) . . ? C242 K1 C62 117.00(14) 3 . ? C82 K1 C62 43.94(11) . . ? C232 K1 C62 99.18(14) 3 . ? N11 K1 C32 164.18(11) . . ? N21 K1 C32 107.64(10) . . ? C72 K1 C32 45.14(11) . . ? C242 K1 C32 77.63(12) 3 . ? C82 K1 C32 25.41(11) . . ? C232 K1 C32 75.28(12) 3 . ? C62 K1 C32 50.16(11) . . ? N11 K1 C52 130.63(12) . . ? N21 K1 C52 142.52(11) . . ? C72 K1 C52 42.77(12) . . ? C242 K1 C52 93.95(14) 3 . ? C82 K1 C52 49.59(11) . . ? C232 K1 C52 75.41(14) 3 . ? C62 K1 C52 23.83(13) . . ? C32 K1 C52 41.46(11) . . ? N11 K1 C81 21.59(10) . . ? N21 K1 C81 93.71(10) . . ? C72 K1 C81 114.19(11) . . ? C242 K1 C81 117.02(12) 3 . ? C82 K1 C81 140.23(11) . . ? C232 K1 C81 107.38(12) 3 . ? C62 K1 C81 103.05(11) . . ? C32 K1 C81 152.37(11) . . ? C52 K1 C81 111.56(11) . . ? N11 K1 C42 152.80(11) . . ? N21 K1 C42 131.48(11) . . ? C72 K1 C42 50.49(12) . . ? C242 K1 C42 75.89(13) 3 . ? C82 K1 C42 43.10(11) . . ? C232 K1 C42 63.46(13) 3 . ? C62 K1 C42 41.76(12) . . ? C32 K1 C42 23.86(10) . . ? C52 K1 C42 22.72(11) . . ? C81 K1 C42 132.26(10) . . ? N11 K1 C171 84.18(10) . . ? N21 K1 C171 21.46(10) . . ? C72 K1 C171 112.49(11) . . ? C242 K1 C171 77.34(13) 3 . ? C82 K1 C171 95.30(11) . . ? C232 K1 C171 102.85(13) 3 . ? C62 K1 C171 136.84(12) . . ? C32 K1 C171 100.96(10) . . ? C52 K1 C171 142.18(11) . . ? C81 K1 C171 105.03(10) . . ? C42 K1 C171 122.70(10) . . ? N21 K2 N31 79.70(11) . . ? N21 K2 N12 93.96(10) . . ? N31 K2 N12 116.59(11) . . ? N21 K2 C102 129.88(11) . . ? N31 K2 C102 150.19(12) . . ? N12 K2 C102 64.34(10) . . ? N21 K2 C112 124.12(12) . . ? N31 K2 C112 144.61(11) . . ? N12 K2 C112 89.69(10) . . ? C102 K2 C112 26.69(11) . . ? N21 K2 C261 99.25(11) . . ? N31 K2 C261 25.95(12) . . ? N12 K2 C261 98.39(12) . . ? C102 K2 C261 127.04(12) . . ? C112 K2 C261 135.28(12) . . ? N21 K2 N22 152.00(10) . . ? N31 K2 N22 124.79(11) . . ? N12 K2 N22 64.21(9) . . ? C102 K2 N22 25.98(10) . . ? C112 K2 N22 44.25(11) . . ? C261 K2 N22 101.08(11) . . ? N21 K2 C122 142.01(12) . . ? N31 K2 C122 118.68(12) . . ? N12 K2 C122 104.44(10) . . ? C102 K2 C122 42.25(11) . . ? C112 K2 C122 26.52(12) . . ? C261 K2 C122 110.28(12) . . ? N22 K2 C122 42.88(10) . . ? N21 K2 C172 166.60(11) . . ? N31 K2 C172 110.87(11) . . ? N12 K2 C172 88.59(10) . . ? C102 K2 C172 40.74(11) . . ? C112 K2 C172 42.66(12) . . ? C261 K2 C172 93.37(12) . . ? N22 K2 C172 24.87(9) . . ? C122 K2 C172 25.65(12) . . ? N21 K2 C171 24.67(10) . . ? N31 K2 C171 100.86(11) . . ? N12 K2 C171 95.67(11) . . ? C102 K2 C171 108.78(11) . . ? C112 K2 C171 99.47(11) . . ? C261 K2 C171 123.06(11) . . ? N22 K2 C171 134.31(10) . . ? C122 K2 C171 118.87(12) . . ? C172 K2 C171 141.98(11) . . ? N21 K2 C191 60.74(10) . . ? N31 K2 C191 23.50(10) . . ? N12 K2 C191 101.93(10) . . ? C102 K2 C191 161.12(12) . . ? C112 K2 C191 167.32(11) . . ? C261 K2 C191 38.58(11) . . ? N22 K2 C191 137.57(10) . . ? C122 K2 C191 142.17(11) . . ? C172 K2 C191 131.51(11) . . ? C171 K2 C191 84.55(10) . . ? N21 K2 C101 21.79(10) . . ? N31 K2 C101 63.41(10) . . ? N12 K2 C101 113.70(10) . . ? C102 K2 C101 145.86(11) . . ? C112 K2 C101 129.42(11) . . ? C261 K2 C101 87.03(11) . . ? N22 K2 C101 171.79(10) . . ? C122 K2 C101 135.22(11) . . ? C172 K2 C101 157.43(10) . . ? C171 K2 C101 37.53(10) . . ? C191 K2 C101 50.04(10) . . ? N22 K3 N12 70.80(10) . . ? N22 K3 C61 118.62(13) . 3_445 ? N12 K3 C61 113.47(13) . 3_445 ? N22 K3 C71 94.01(12) . 3_445 ? N12 K3 C71 114.07(12) . 3_445 ? C61 K3 C71 25.55(13) 3_445 3_445 ? N22 K3 C241 104.94(16) . . ? N12 K3 C241 124.56(13) . . ? C61 K3 C241 115.79(16) 3_445 . ? C71 K3 C241 121.36(14) 3_445 . ? N22 K3 C51 137.08(12) . 3_445 ? N12 K3 C51 130.68(12) . 3_445 ? C61 K3 C51 25.62(14) 3_445 3_445 ? C71 K3 C51 45.14(13) 3_445 3_445 ? C241 K3 C51 91.05(16) . 3_445 ? N22 K3 C81 86.04(11) . 3_445 ? N12 K3 C81 133.17(11) . 3_445 ? C61 K3 C81 44.62(11) 3_445 3_445 ? C71 K3 C81 25.75(11) 3_445 3_445 ? C241 K3 C81 100.15(13) . 3_445 ? C51 K3 C81 51.64(12) 3_445 3_445 ? N22 K3 C31 101.11(11) . 3_445 ? N12 K3 C31 158.63(11) . 3_445 ? C61 K3 C31 52.01(12) 3_445 3_445 ? C71 K3 C31 45.48(12) 3_445 3_445 ? C241 K3 C31 76.28(13) . 3_445 ? C51 K3 C31 43.84(12) 3_445 3_445 ? C81 K3 C31 25.65(11) 3_445 3_445 ? N22 K3 C41 126.07(12) . 3_445 ? N12 K3 C41 155.39(12) . 3_445 ? C61 K3 C41 44.64(14) 3_445 3_445 ? C71 K3 C41 52.69(13) 3_445 3_445 ? C241 K3 C41 72.05(15) . 3_445 ? C51 K3 C41 24.72(13) 3_445 3_445 ? C81 K3 C41 44.60(12) 3_445 3_445 ? C31 K3 C41 24.97(11) 3_445 3_445 ? N22 K3 C231 128.78(15) . . ? N12 K3 C231 121.24(13) . . ? C61 K3 C231 102.03(16) 3_445 . ? C71 K3 C231 117.64(14) 3_445 . ? C241 K3 C231 24.58(18) . . ? C51 K3 C231 76.52(15) 3_445 . ? C81 K3 C231 105.12(14) 3_445 . ? C31 K3 C231 79.51(13) 3_445 . ? C41 K3 C231 65.10(14) 3_445 . ? N22 K3 C82 92.81(10) . . ? N12 K3 C82 22.03(10) . . ? C61 K3 C82 102.41(12) 3_445 . ? C71 K3 C82 112.70(11) 3_445 . ? C241 K3 C82 120.89(12) . . ? C51 K3 C82 112.87(12) 3_445 . ? C81 K3 C82 137.57(11) 3_445 . ? C31 K3 C82 154.37(11) 3_445 . ? C41 K3 C82 136.25(11) 3_445 . ? C231 K3 C82 108.27(14) . . ? N22 K3 C251 87.74(12) . . ? N12 K3 C251 104.09(11) . . ? C61 K3 C251 139.24(14) 3_445 . ? C71 K3 C251 140.15(12) 3_445 . ? C241 K3 C251 23.49(15) . . ? C51 K3 C251 114.48(14) 3_445 . ? C81 K3 C251 115.36(11) 3_445 . ? C31 K3 C251 95.10(11) 3_445 . ? C41 K3 C251 95.05(13) 3_445 . ? C231 K3 C251 41.93(15) . . ? C82 K3 C251 106.96(11) . . ? N32 K4 N22 80.63(10) . . ? N32 K4 N11 116.89(10) . 3_445 ? N22 K4 N11 91.82(11) . 3_445 ? N32 K4 C111 143.34(11) . 3_445 ? N22 K4 C111 128.33(11) . 3_445 ? N11 K4 C111 87.36(11) 3_445 3_445 ? N32 K4 C262 26.18(11) . . ? N22 K4 C262 100.13(11) . . ? N11 K4 C262 98.92(11) 3_445 . ? C111 K4 C262 131.05(12) 3_445 . ? N32 K4 C172 102.33(11) . . ? N22 K4 C172 25.95(10) . . ? N11 K4 C172 94.50(11) 3_445 . ? C111 K4 C172 102.60(11) 3_445 . ? C262 K4 C172 124.91(11) . . ? N32 K4 C121 117.06(11) . 3_445 ? N22 K4 C121 148.16(11) . 3_445 ? N11 K4 C121 101.57(11) 3_445 3_445 ? C111 K4 C121 26.62(11) 3_445 3_445 ? C262 K4 C121 106.04(11) . 3_445 ? C172 K4 C121 123.07(11) . 3_445 ? N32 K4 C101 147.11(11) . 3_445 ? N22 K4 C101 131.29(10) . 3_445 ? N11 K4 C101 62.50(10) 3_445 3_445 ? C111 K4 C101 26.13(11) 3_445 3_445 ? C262 K4 C101 123.07(11) . 3_445 ? C172 K4 C101 110.54(11) . 3_445 ? C121 K4 C101 41.43(10) 3_445 3_445 ? N32 K4 C102 63.38(10) . . ? N22 K4 C102 24.13(10) . . ? N11 K4 C102 114.24(10) 3_445 . ? C111 K4 C102 133.70(11) 3_445 . ? C262 K4 C102 87.53(11) . . ? C172 K4 C102 39.11(11) . . ? C121 K4 C102 139.30(11) 3_445 . ? C101 K4 C102 149.28(11) 3_445 . ? N32 K4 C192 22.65(10) . . ? N22 K4 C192 61.93(9) . . ? N11 K4 C192 102.66(10) 3_445 . ? C111 K4 C192 165.98(11) 3_445 . ? C262 K4 C192 38.39(10) . . ? C172 K4 C192 86.55(10) . . ? C121 K4 C192 139.62(11) 3_445 . ? C101 K4 C192 157.34(10) 3_445 . ? C102 K4 C192 50.72(9) . . ? N32 K4 C171 110.37(10) . 3_445 ? N22 K4 C171 168.83(10) . 3_445 ? N11 K4 C171 84.93(10) 3_445 3_445 ? C111 K4 C171 40.97(11) 3_445 3_445 ? C262 K4 C171 90.95(11) . 3_445 ? C172 K4 C171 143.56(11) . 3_445 ? C121 K4 C171 24.70(10) 3_445 3_445 ? C101 K4 C171 38.26(10) 3_445 3_445 ? C102 K4 C171 160.78(10) . 3_445 ? C192 K4 C171 129.22(10) . 3_445 ? N32 K4 N21 123.81(10) . 3_445 ? N22 K4 N21 149.97(10) . 3_445 ? N11 K4 N21 62.67(9) 3_445 3_445 ? C111 K4 N21 41.71(10) 3_445 3_445 ? C262 K4 N21 99.37(10) . 3_445 ? C172 K4 N21 133.64(10) . 3_445 ? C121 K4 N21 40.75(10) 3_445 3_445 ? C101 K4 N21 23.71(9) 3_445 3_445 ? C102 K4 N21 172.74(10) . 3_445 ? C192 K4 N21 135.46(9) . 3_445 ? C171 K4 N21 22.95(9) 3_445 3_445 ? C11 P1 C101 110.12(19) . . ? C11 P1 C191 109.04(19) . . ? C101 P1 C191 108.42(18) . . ? C11 P1 C1 111.0(2) . . ? C101 P1 C1 110.3(2) . . ? C191 P1 C1 107.9(2) . . ? C81 N11 C11 103.3(3) . . ? C81 N11 K1 109.0(3) . . ? C11 N11 K1 126.5(3) . . ? C81 N11 K4 119.6(3) . 3 ? C11 N11 K4 110.4(3) . 3 ? K1 N11 K4 88.96(10) . 3 ? C171 N21 C101 104.7(3) . . ? C171 N21 K2 98.1(2) . . ? C101 N21 K2 110.6(2) . . ? C171 N21 K1 109.3(3) . . ? C101 N21 K1 124.4(3) . . ? K2 N21 K1 106.54(12) . . ? C171 N21 K4 78.2(2) . 3 ? C101 N21 K4 67.3(2) . 3 ? K2 N21 K4 174.81(13) . 3 ? K1 N21 K4 78.27(9) . 3 ? C261 N31 C191 103.2(4) . . ? C261 N31 K2 92.2(2) . . ? C191 N31 K2 103.7(2) . . ? P1 C1 H1A 109.5 . . ? P1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? P1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C21 C11 N11 114.5(3) . . ? C21 C11 P1 127.2(3) . . ? N11 C11 P1 117.2(3) . . ? C11 C21 C31 104.2(4) . . ? C11 C21 C91 130.3(4) . . ? C31 C21 C91 125.5(4) . . ? C41 C31 C21 134.4(4) . . ? C41 C31 C81 119.8(4) . . ? C21 C31 C81 105.7(4) . . ? C41 C31 K3 77.9(2) . 3 ? C21 C31 K3 118.6(3) . 3 ? C81 C31 K3 76.4(2) . 3 ? C51 C41 C31 119.3(5) . . ? C51 C41 K3 75.1(3) . 3 ? C31 C41 K3 77.2(2) . 3 ? C51 C41 H41 120.4 . . ? C31 C41 H41 120.4 . . ? K3 C41 H41 118.2 3 . ? C41 C51 C61 121.2(4) . . ? C41 C51 K3 80.1(3) . 3 ? C61 C51 K3 74.4(3) . 3 ? C41 C51 H51 119.4 . . ? C61 C51 H51 119.4 . . ? K3 C51 H51 116.6 3 . ? C71 C61 C51 121.6(4) . . ? C71 C61 K3 78.5(3) . 3 ? C51 C61 K3 79.9(3) . 3 ? C71 C61 H61 119.2 . . ? C51 C61 H61 119.2 . . ? K3 C61 H61 112.5 3 . ? C61 C71 C81 118.1(5) . . ? C61 C71 K3 75.9(3) . 3 ? C81 C71 K3 79.8(3) . 3 ? C61 C71 H71 120.9 . . ? C81 C71 H71 120.9 . . ? K3 C71 H71 114.1 3 . ? N11 C81 C71 127.8(4) . . ? N11 C81 C31 112.3(4) . . ? C71 C81 C31 119.9(4) . . ? N11 C81 K3 119.5(3) . 3 ? C71 C81 K3 74.4(3) . 3 ? C31 C81 K3 78.0(2) . 3 ? N11 C81 K1 49.4(2) . . ? C71 C81 K1 87.2(3) . . ? C31 C81 K1 139.5(3) . . ? K3 C81 K1 141.68(15) 3 . ? C21 C91 H91A 109.5 . . ? C21 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C21 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? N21 C101 C111 113.4(4) . . ? N21 C101 P1 115.3(3) . . ? C111 C101 P1 131.1(3) . . ? N21 C101 K4 89.0(2) . 3 ? C111 C101 K4 70.9(2) . 3 ? P1 C101 K4 105.74(15) . 3 ? N21 C101 K2 47.62(19) . . ? C111 C101 K2 117.2(2) . . ? P1 C101 K2 98.66(16) . . ? K4 C101 K2 136.41(13) 3 . ? C101 C111 C121 104.4(4) . . ? C101 C111 C181 131.3(4) . . ? C121 C111 C181 124.3(4) . . ? C101 C111 K4 83.0(2) . 3 ? C121 C111 K4 82.6(2) . 3 ? C181 C111 K4 102.7(3) . 3 ? C131 C121 C111 134.5(4) . . ? C131 C121 C171 119.4(4) . . ? C111 C121 C171 106.0(4) . . ? C131 C121 K4 107.7(3) . 3 ? C111 C121 K4 70.8(2) . 3 ? C171 C121 K4 87.8(2) . 3 ? C141 C131 C121 118.2(4) . . ? C141 C131 H131 120.9 . . ? C121 C131 H131 120.9 . . ? C131 C141 C151 121.8(4) . . ? C131 C141 H141 119.1 . . ? C151 C141 H141 119.1 . . ? C161 C151 C141 121.0(4) . . ? C161 C151 H151 119.5 . . ? C141 C151 H151 119.5 . . ? C151 C161 C171 118.8(4) . . ? C151 C161 H161 120.6 . . ? C171 C161 H161 120.6 . . ? N21 C171 C161 128.0(4) . . ? N21 C171 C121 111.5(4) . . ? C161 C171 C121 120.5(4) . . ? N21 C171 K2 57.2(2) . . ? C161 C171 K2 91.6(3) . . ? C121 C171 K2 122.8(3) . . ? N21 C171 K4 78.8(2) . 3 ? C161 C171 K4 121.3(3) . 3 ? C121 C171 K4 67.5(2) . 3 ? K2 C171 K4 135.92(13) . 3 ? N21 C171 K1 49.2(2) . . ? C161 C171 K1 90.3(3) . . ? C121 C171 K1 136.1(3) . . ? K2 C171 K1 82.66(10) . . ? K4 C171 K1 69.86(8) 3 . ? C111 C181 H18A 109.5 . . ? C111 C181 H18B 109.5 . . ? H18A C181 H18B 109.5 . . ? C111 C181 H18C 109.5 . . ? H18A C181 H18C 109.5 . . ? H18B C181 H18C 109.5 . . ? N31 C191 C201 114.4(4) . . ? N31 C191 P1 115.9(3) . . ? C201 C191 P1 129.7(3) . . ? N31 C191 K2 52.8(2) . . ? C201 C191 K2 109.1(3) . . ? P1 C191 K2 102.39(17) . . ? C191 C201 C211 103.3(4) . . ? C191 C201 C271 132.8(4) . . ? C211 C201 C271 123.9(4) . . ? C261 C211 C201 107.5(4) . . ? C261 C211 C221 119.6(5) . . ? C201 C211 C221 132.9(5) . . ? C231 C221 C211 118.6(6) . . ? C231 C221 H221 120.7 . . ? C211 C221 H221 120.7 . . ? C241 C231 C221 121.3(6) . . ? C241 C231 K3 74.0(3) . . ? C221 C231 K3 94.3(3) . . ? C241 C231 H231 119.4 . . ? C221 C231 H231 119.4 . . ? K3 C231 H231 101.8 . . ? C231 C241 C251 122.7(5) . . ? C231 C241 K3 81.4(4) . . ? C251 C241 K3 91.4(3) . . ? C231 C241 H241 118.6 . . ? C251 C241 H241 118.6 . . ? K3 C241 H241 97.6 . . ? C241 C251 C261 116.9(5) . . ? C241 C251 K3 65.1(3) . . ? C261 C251 K3 92.6(3) . . ? C241 C251 H251 121.6 . . ? C261 C251 H251 121.6 . . ? K3 C251 H251 111.0 . . ? N31 C261 C211 111.6(4) . . ? N31 C261 C251 127.5(5) . . ? C211 C261 C251 120.9(5) . . ? N31 C261 K2 61.8(2) . . ? C211 C261 K2 113.3(3) . . ? C251 C261 K2 96.9(3) . . ? C201 C271 H27A 109.5 . . ? C201 C271 H27B 109.5 . . ? H27A C271 H27B 109.5 . . ? C201 C271 H27C 109.5 . . ? H27A C271 H27C 109.5 . . ? H27B C271 H27C 109.5 . . ? C12 P2 C102 110.59(18) . . ? C12 P2 C192 110.13(18) . . ? C102 P2 C192 107.95(18) . . ? C12 P2 C2 111.2(2) . . ? C102 P2 C2 109.3(2) . . ? C192 P2 C2 107.65(19) . . ? C82 N12 C12 104.1(3) . . ? C82 N12 K3 107.7(3) . . ? C12 N12 K3 128.7(2) . . ? C82 N12 K2 124.1(2) . . ? C12 N12 K2 109.8(2) . . ? K3 N12 K2 83.79(10) . . ? C172 N22 C102 104.0(3) . . ? C172 N22 K3 111.3(3) . . ? C102 N22 K3 129.6(2) . . ? C172 N22 K4 90.8(2) . . ? C102 N22 K4 100.7(2) . . ? K3 N22 K4 113.15(13) . . ? C172 N22 K2 80.1(2) . . ? C102 N22 K2 72.2(2) . . ? K3 N22 K2 79.70(9) . . ? K4 N22 K2 166.47(14) . . ? C262 N32 C192 103.7(3) . . ? C262 N32 K4 92.1(2) . . ? C192 N32 K4 107.6(2) . . ? P2 C2 H2A 109.5 . . ? P2 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? P2 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N12 C12 C22 114.0(3) . . ? N12 C12 P2 118.6(3) . . ? C22 C12 P2 126.4(3) . . ? C12 C22 C32 104.1(4) . . ? C12 C22 C92 130.4(4) . . ? C32 C22 C92 125.3(4) . . ? C42 C32 C22 134.2(4) . . ? C42 C32 C82 119.5(4) . . ? C22 C32 C82 106.2(4) . . ? C42 C32 K1 85.5(2) . . ? C22 C32 K1 113.3(3) . . ? C82 C32 K1 70.4(2) . . ? C52 C42 C32 118.9(4) . . ? C52 C42 K1 77.4(3) . . ? C32 C42 K1 70.7(2) . . ? C52 C42 H42 120.6 . . ? C32 C42 H42 120.6 . . ? K1 C42 H42 122.7 . . ? C42 C52 C62 121.2(4) . . ? C42 C52 K1 79.9(3) . . ? C62 C52 K1 69.7(3) . . ? C42 C52 H52 119.4 . . ? C62 C52 H52 119.4 . . ? K1 C52 H52 122.1 . . ? C72 C62 C52 122.1(4) . . ? C72 C62 K1 71.7(3) . . ? C52 C62 K1 86.4(3) . . ? C72 C62 H62 118.9 . . ? C52 C62 H62 118.9 . . ? K1 C62 H62 112.9 . . ? C62 C72 C82 118.2(5) . . ? C62 C72 K1 83.7(3) . . ? C82 C72 K1 77.7(3) . . ? C62 C72 H72 120.9 . . ? C82 C72 H72 120.9 . . ? K1 C72 H72 108.3 . . ? N12 C82 C72 128.4(4) . . ? N12 C82 C32 111.6(3) . . ? C72 C82 C32 120.0(4) . . ? N12 C82 K1 111.5(3) . . ? C72 C82 K1 75.9(2) . . ? C32 C82 K1 84.2(2) . . ? N12 C82 K3 50.3(2) . . ? C72 C82 K3 86.4(3) . . ? C32 C82 K3 140.6(3) . . ? K1 C82 K3 133.15(14) . . ? C22 C92 H92A 109.5 . . ? C22 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C22 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? N22 C102 C112 113.6(4) . . ? N22 C102 P2 115.8(3) . . ? C112 C102 P2 130.6(3) . . ? N22 C102 K2 81.8(2) . . ? C112 C102 K2 78.5(2) . . ? P2 C102 K2 107.59(16) . . ? N22 C102 K4 55.1(2) . . ? C112 C102 K4 106.7(3) . . ? P2 C102 K4 101.60(16) . . ? K2 C102 K4 135.53(14) . . ? C102 C112 C122 103.8(4) . . ? C102 C112 C182 131.7(4) . . ? C122 C112 C182 124.5(4) . . ? C102 C112 K2 74.9(2) . . ? C122 C112 K2 80.6(2) . . ? C182 C112 K2 110.5(3) . . ? C172 C122 C132 119.9(5) . . ? C172 C122 C112 106.6(4) . . ? C132 C122 C112 133.4(5) . . ? C172 C122 K2 78.6(2) . . ? C132 C122 K2 113.3(3) . . ? C112 C122 K2 72.9(2) . . ? C142 C132 C122 117.7(5) . . ? C142 C132 H132 121.2 . . ? C122 C132 H132 121.2 . . ? C132 C142 C152 122.3(4) . . ? C132 C142 H142 118.8 . . ? C152 C142 H142 118.8 . . ? C162 C152 C142 121.4(5) . . ? C162 C152 H152 119.3 . . ? C142 C152 H152 119.3 . . ? C152 C162 C172 117.5(5) . . ? C152 C162 H162 121.2 . . ? C172 C162 H162 121.2 . . ? N22 C172 C122 112.0(4) . . ? N22 C172 C162 127.0(4) . . ? C122 C172 C162 121.0(4) . . ? N22 C172 K4 63.2(2) . . ? C122 C172 K4 110.3(3) . . ? C162 C172 K4 96.1(3) . . ? N22 C172 K2 75.1(2) . . ? C122 C172 K2 75.8(2) . . ? C162 C172 K2 117.5(3) . . ? K4 C172 K2 137.16(14) . . ? N22 C172 K3 47.4(2) . . ? C122 C172 K3 142.5(3) . . ? C162 C172 K3 87.0(3) . . ? K4 C172 K3 88.63(11) . . ? K2 C172 K3 68.80(8) . . ? C112 C182 H18D 109.5 . . ? C112 C182 H18E 109.5 . . ? H18D C182 H18E 109.5 . . ? C112 C182 H18F 109.5 . . ? H18D C182 H18F 109.5 . . ? H18E C182 H18F 109.5 . . ? N32 C192 C202 114.9(4) . . ? N32 C192 P2 113.9(3) . . ? C202 C192 P2 131.2(3) . . ? N32 C192 K4 49.79(19) . . ? C202 C192 K4 110.9(3) . . ? P2 C192 K4 99.37(15) . . ? C192 C202 C212 103.3(4) . . ? C192 C202 C272 132.5(4) . . ? C212 C202 C272 124.2(4) . . ? C222 C212 C262 119.9(4) . . ? C222 C212 C202 133.7(4) . . ? C262 C212 C202 106.4(4) . . ? C232 C222 C212 118.5(5) . . ? C232 C222 H222 120.7 . . ? C212 C222 H222 120.7 . . ? C222 C232 C242 121.4(5) . . ? C222 C232 K1 98.8(3) . 3_445 ? C242 C232 K1 74.5(3) . 3_445 ? C222 C232 H232 119.3 . . ? C242 C232 H232 119.3 . . ? K1 C232 H232 96.7 3_445 . ? C252 C242 C232 121.8(4) . . ? C252 C242 K1 96.6(3) . 3_445 ? C232 C242 K1 79.9(3) . 3_445 ? C252 C242 H242 119.1 . . ? C232 C242 H242 119.1 . . ? K1 C242 H242 93.6 3_445 . ? C242 C252 C262 117.9(5) . . ? C242 C252 K4 129.8(3) . . ? C262 C252 K4 63.8(2) . . ? C242 C252 H252 121.1 . . ? C262 C252 H252 121.1 . . ? K4 C252 H252 78.9 . . ? N32 C262 C252 127.7(4) . . ? N32 C262 C212 111.7(4) . . ? C252 C262 C212 120.5(4) . . ? N32 C262 K4 61.7(2) . . ? C252 C262 K4 92.0(3) . . ? C212 C262 K4 116.5(3) . . ? C202 C272 H27D 109.5 . . ? C202 C272 H27E 109.5 . . ? H27D C272 H27E 109.5 . . ? C202 C272 H27F 109.5 . . ? H27D C272 H27F 109.5 . . ? H27E C272 H27F 109.5 . . ? N23 K5 N13 70.28(10) . . ? N23 K5 C64 117.16(13) . . ? N13 K5 C64 110.83(12) . . ? N23 K5 C54 137.06(12) . . ? N13 K5 C54 127.98(13) . . ? C64 K5 C54 25.90(14) . . ? N23 K5 C74 93.20(12) . . ? N13 K5 C74 111.94(11) . . ? C64 K5 C74 25.22(13) . . ? C54 K5 C74 45.25(13) . . ? N23 K5 C44 127.26(11) . . ? N13 K5 C44 152.95(12) . . ? C64 K5 C44 44.92(14) . . ? C54 K5 C44 24.97(13) . . ? C74 K5 C44 52.86(13) . . ? N23 K5 C34 101.58(11) . . ? N13 K5 C34 156.48(11) . . ? C64 K5 C34 52.08(12) . . ? C54 K5 C34 44.52(12) . . ? C74 K5 C34 45.23(12) . . ? C44 K5 C34 25.69(11) . . ? N23 K5 C84 86.14(11) . . ? N13 K5 C84 131.16(11) . . ? C64 K5 C84 44.14(12) . . ? C54 K5 C84 51.90(12) . . ? C74 K5 C84 25.28(11) . . ? C44 K5 C84 45.10(11) . . ? C34 K5 C84 25.65(11) . . ? N23 K5 C244 104.07(16) . 3_445 ? N13 K5 C244 124.46(13) . 3_445 ? C64 K5 C244 119.31(16) . 3_445 ? C54 K5 C244 94.57(16) . 3_445 ? C74 K5 C244 123.60(13) . 3_445 ? C44 K5 C244 74.97(14) . 3_445 ? C34 K5 C244 78.57(13) . 3_445 ? C84 K5 C244 102.13(13) . 3_445 ? N23 K5 C234 127.71(17) . 3_445 ? N13 K5 C234 122.14(14) . 3_445 ? C64 K5 C234 105.13(16) . 3_445 ? C54 K5 C234 79.26(16) . 3_445 ? C74 K5 C234 119.55(14) . 3_445 ? C44 K5 C234 66.70(14) . 3_445 ? C34 K5 C234 80.61(14) . 3_445 ? C84 K5 C234 106.26(14) . 3_445 ? C244 K5 C234 24.25(19) 3_445 3_445 ? N23 K5 C83 92.19(10) . . ? N13 K5 C83 21.95(10) . . ? C64 K5 C83 100.14(12) . . ? C54 K5 C83 110.48(12) . . ? C74 K5 C83 110.64(11) . . ? C44 K5 C83 134.24(12) . . ? C34 K5 C83 152.20(11) . . ? C84 K5 C83 135.15(11) . . ? C244 K5 C83 121.56(13) 3_445 . ? C234 K5 C83 109.81(15) 3_445 . ? N23 K5 C173 21.60(10) . . ? N13 K5 C173 84.31(10) . . ? C64 K5 C173 128.70(12) . . ? C54 K5 C173 138.82(12) . . ? C74 K5 C173 103.49(11) . . ? C44 K5 C173 119.27(11) . . ? C34 K5 C173 95.24(11) . . ? C84 K5 C173 88.35(10) . . ? C244 K5 C173 82.59(16) 3_445 . ? C234 K5 C173 106.52(16) 3_445 . ? C83 K5 C173 105.67(10) . . ? N33 K6 N23 80.62(10) . . ? N33 K6 N14 116.86(10) . . ? N23 K6 N14 92.75(11) . . ? N33 K6 C114 142.86(11) . . ? N23 K6 C114 128.54(11) . . ? N14 K6 C114 87.40(11) . . ? N33 K6 C263 26.27(11) . . ? N23 K6 C263 100.23(11) . . ? N14 K6 C263 98.56(11) . . ? C114 K6 C263 130.65(11) . . ? N33 K6 C173 102.12(11) . . ? N23 K6 C173 25.74(10) . . ? N14 K6 C173 95.44(11) . . ? C114 K6 C173 102.99(11) . . ? C263 K6 C173 124.80(11) . . ? N33 K6 C104 146.97(11) . . ? N23 K6 C104 131.53(11) . . ? N14 K6 C104 62.33(10) . . ? C114 K6 C104 26.19(10) . . ? C263 K6 C104 122.93(11) . . ? C173 K6 C104 110.88(11) . . ? N33 K6 C124 116.70(11) . . ? N23 K6 C124 148.41(11) . . ? N14 K6 C124 101.00(11) . . ? C114 K6 C124 26.57(11) . . ? C263 K6 C124 105.56(11) . . ? C173 K6 C124 123.56(11) . . ? C104 K6 C124 41.31(11) . . ? N33 K6 C103 63.56(10) . . ? N23 K6 C103 23.77(10) . . ? N14 K6 C103 114.76(10) . . ? C114 K6 C103 133.69(10) . . ? C263 K6 C103 87.76(10) . . ? C173 K6 C103 38.70(10) . . ? C104 K6 C103 149.20(11) . . ? C124 K6 C103 139.59(11) . . ? N33 K6 C193 22.79(10) . . ? N23 K6 C193 61.91(10) . . ? N14 K6 C193 102.71(10) . . ? C114 K6 C193 165.64(11) . . ? C263 K6 C193 38.49(10) . . ? C173 K6 C193 86.35(10) . . ? C104 K6 C193 157.34(11) . . ? C124 K6 C193 139.38(11) . . ? C103 K6 C193 50.85(9) . . ? N33 K6 C174 110.14(10) . . ? N23 K6 C174 169.08(11) . . ? N14 K6 C174 84.10(10) . . ? C114 K6 C174 41.04(10) . . ? C263 K6 C174 90.59(11) . . ? C173 K6 C174 144.02(11) . . ? C104 K6 C174 38.21(10) . . ? C124 K6 C174 24.70(10) . . ? C103 K6 C174 161.10(10) . . ? C193 K6 C174 128.98(10) . . ? N33 K6 N24 123.71(10) . . ? N23 K6 N24 150.10(10) . . ? N14 K6 N24 61.92(9) . . ? C114 K6 N24 41.89(9) . . ? C263 K6 N24 99.16(10) . . ? C173 K6 N24 133.96(10) . . ? C104 K6 N24 23.77(9) . . ? C124 K6 N24 40.75(10) . . ? C103 K6 N24 172.63(9) . . ? C193 K6 N24 135.27(9) . . ? C174 K6 N24 22.93(9) . . ? N14 K7 N24 71.97(10) . . ? N14 K7 C73 118.16(12) . 3 ? N24 K7 C73 100.74(12) . 3 ? N14 K7 C243 118.15(12) . . ? N24 K7 C243 99.16(13) . . ? C73 K7 C243 123.58(13) 3 . ? N14 K7 C83 138.57(12) . 3 ? N24 K7 C83 92.13(11) . 3 ? C73 K7 C83 25.95(11) 3 3 ? C243 K7 C83 101.75(12) . 3 ? N14 K7 C233 118.54(12) . . ? N24 K7 C233 124.43(14) . . ? C73 K7 C233 115.21(13) 3 . ? C243 K7 C233 25.53(15) . . ? C83 K7 C233 102.15(12) 3 . ? N14 K7 C63 115.53(12) . 3 ? N24 K7 C63 124.62(12) . 3 ? C73 K7 C63 24.79(12) 3 3 ? C243 K7 C63 118.43(14) . 3 ? C83 K7 C63 44.03(11) 3 3 ? C233 K7 C63 100.68(14) . 3 ? N14 K7 C33 163.42(11) . 3 ? N24 K7 C33 106.92(10) . 3 ? C73 K7 C33 45.31(11) 3 3 ? C243 K7 C33 78.43(12) . 3 ? C83 K7 C33 25.93(11) 3 3 ? C233 K7 C33 76.21(12) . 3 ? C63 K7 C33 50.78(11) 3 3 ? N14 K7 C53 130.15(12) . 3 ? N24 K7 C53 142.07(12) . 3 ? C73 K7 C53 43.56(13) 3 3 ? C243 K7 C53 94.69(14) . 3 ? C83 K7 C53 50.35(11) 3 3 ? C233 K7 C53 76.14(14) . 3 ? C63 K7 C53 24.58(13) 3 3 ? C33 K7 C53 42.09(11) 3 3 ? N14 K7 C43 152.84(11) . 3 ? N24 K7 C43 130.96(11) . 3 ? C73 K7 C43 50.88(12) 3 3 ? C243 K7 C43 76.64(13) . 3 ? C83 K7 C43 43.63(11) 3 3 ? C233 K7 C43 64.35(12) . 3 ? C63 K7 C43 42.46(12) 3 3 ? C33 K7 C43 24.04(10) 3 3 ? C53 K7 C43 23.07(12) 3 3 ? N14 K7 C84 22.02(10) . . ? N24 K7 C84 93.96(10) . . ? C73 K7 C84 113.85(12) 3 . ? C243 K7 C84 116.72(12) . . ? C83 K7 C84 139.41(12) 3 . ? C233 K7 C84 107.07(12) . . ? C63 K7 C84 102.31(11) 3 . ? C33 K7 C84 152.26(11) 3 . ? C53 K7 C84 110.92(11) 3 . ? C43 K7 C84 132.13(11) 3 . ? N14 K7 C174 84.02(10) . . ? N24 K7 C174 21.79(10) . . ? C73 K7 C174 111.62(11) 3 . ? C243 K7 C174 77.44(13) . . ? C83 K7 C174 94.85(10) 3 . ? C233 K7 C174 102.83(13) . . ? C63 K7 C174 136.27(11) 3 . ? C33 K7 C174 100.65(10) 3 . ? C53 K7 C174 142.48(11) 3 . ? C43 K7 C174 122.64(11) 3 . ? C84 K7 C174 105.22(10) . . ? N24 K8 N34 80.87(11) . . ? N24 K8 N13 92.59(10) . 3 ? N34 K8 N13 117.50(11) . 3 ? N24 K8 C103 128.18(11) . 3 ? N34 K8 C103 150.71(11) . 3 ? N13 K8 C103 63.96(10) 3 3 ? N24 K8 C113 123.20(12) . 3 ? N34 K8 C113 144.59(12) . 3 ? N13 K8 C113 89.21(10) 3 3 ? C103 K8 C113 26.57(10) 3 3 ? N24 K8 C264 100.32(11) . . ? N34 K8 C264 25.82(12) . . ? N13 K8 C264 99.73(12) 3 . ? C103 K8 C264 127.61(12) 3 . ? C113 K8 C264 135.20(12) 3 . ? N24 K8 C123 141.79(12) . 3 ? N34 K8 C123 118.92(12) . 3 ? N13 K8 C123 103.94(10) 3 3 ? C103 K8 C123 42.06(10) 3 3 ? C113 K8 C123 26.34(12) 3 3 ? C264 K8 C123 110.21(13) . 3 ? N24 K8 N23 149.77(10) . 3 ? N34 K8 N23 125.71(11) . 3 ? N13 K8 N23 63.70(9) 3 3 ? C103 K8 N23 25.68(10) 3 3 ? C113 K8 N23 43.99(10) 3 3 ? C264 K8 N23 101.94(11) . 3 ? C123 K8 N23 42.87(10) 3 3 ? N24 K8 C173 165.78(11) . 3 ? N34 K8 C173 111.39(11) . 3 ? N13 K8 C173 88.01(10) 3 3 ? C103 K8 C173 40.55(10) 3 3 ? C113 K8 C173 42.59(12) 3 3 ? C264 K8 C173 93.57(12) . 3 ? C123 K8 C173 25.84(12) 3 3 ? N23 K8 C173 24.84(9) 3 3 ? N24 K8 C174 24.69(10) . . ? N34 K8 C174 101.79(11) . . ? N13 K8 C174 94.39(10) 3 . ? C103 K8 C174 107.31(11) 3 . ? C113 K8 C174 98.56(11) 3 . ? C264 K8 C174 124.00(12) . . ? C123 K8 C174 118.29(12) 3 . ? N23 K8 C174 132.43(10) 3 . ? C173 K8 C174 141.10(11) 3 . ? N24 K8 C194 61.86(10) . . ? N34 K8 C194 23.69(11) . . ? N13 K8 C194 102.18(10) 3 . ? C103 K8 C194 161.16(11) 3 . ? C113 K8 C194 167.59(11) 3 . ? C264 K8 C194 38.51(11) . . ? C123 K8 C194 142.60(11) 3 . ? N23 K8 C194 137.94(10) 3 . ? C173 K8 C194 131.82(11) 3 . ? C174 K8 C194 85.59(10) . . ? N24 K8 C104 22.36(9) . . ? N34 K8 C104 64.11(10) . . ? N13 K8 C104 113.03(10) 3 . ? C103 K8 C104 144.64(11) 3 . ? C113 K8 C104 128.85(11) 3 . ? C264 K8 C104 87.67(11) . . ? C123 K8 C104 135.44(11) 3 . ? N23 K8 C104 170.17(10) 3 . ? C173 K8 C104 158.43(11) 3 . ? C174 K8 C104 37.75(10) . . ? C194 K8 C104 50.87(10) . . ? C13 P3 C193 110.25(18) . . ? C13 P3 C103 110.35(18) . . ? C193 P3 C103 108.70(18) . . ? C13 P3 C3 110.9(2) . . ? C193 P3 C3 107.3(2) . . ? C103 P3 C3 109.4(2) . . ? C83 N13 C13 103.5(3) . . ? C83 N13 K5 108.1(3) . . ? C13 N13 K5 129.4(2) . . ? C83 N13 K8 124.1(3) . 3_445 ? C13 N13 K8 109.9(2) . 3_445 ? K5 N13 K8 83.39(10) . 3_445 ? C173 N23 C103 103.9(3) . . ? C173 N23 K5 109.9(3) . . ? C103 N23 K5 130.1(2) . . ? C173 N23 K6 91.7(2) . . ? C103 N23 K6 101.6(2) . . ? K5 N23 K6 112.77(13) . . ? C173 N23 K8 79.2(2) . 3_445 ? C103 N23 K8 72.0(2) . 3_445 ? K5 N23 K8 79.38(9) . 3_445 ? K6 N23 K8 166.97(14) . 3_445 ? C263 N33 C193 103.4(3) . . ? C263 N33 K6 92.4(2) . . ? C193 N33 K6 107.3(2) . . ? P3 C3 H3A 109.5 . . ? P3 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? P3 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N13 C13 C23 113.8(3) . . ? N13 C13 P3 118.2(3) . . ? C23 C13 P3 127.1(3) . . ? C13 C23 C33 104.8(4) . . ? C13 C23 C93 129.5(4) . . ? C33 C23 C93 125.6(4) . . ? C43 C33 C23 134.6(4) . . ? C43 C33 C83 119.4(4) . . ? C23 C33 C83 106.0(3) . . ? C43 C33 K7 84.7(2) . 3_445 ? C23 C33 K7 113.0(2) . 3_445 ? C83 C33 K7 72.3(2) . 3_445 ? C53 C43 C33 120.4(5) . . ? C53 C43 K7 78.3(3) . 3_445 ? C33 C43 K7 71.3(2) . 3_445 ? C53 C43 H43 119.8 . . ? C33 C43 H43 119.8 . . ? K7 C43 H43 121.8 3_445 . ? C43 C53 C63 119.9(4) . . ? C43 C53 K7 78.7(3) . 3_445 ? C63 C53 K7 71.0(3) . 3_445 ? C43 C53 H53 120.0 . . ? C63 C53 H53 120.0 . . ? K7 C53 H53 121.4 3_445 . ? C73 C63 C53 121.3(4) . . ? C73 C63 K7 72.3(3) . 3_445 ? C53 C63 K7 84.4(3) . 3_445 ? C73 C63 H63 119.4 . . ? C53 C63 H63 119.4 . . ? K7 C63 H63 114.2 3_445 . ? C63 C73 C83 119.2(4) . . ? C63 C73 K7 82.9(3) . 3_445 ? C83 C73 K7 77.7(3) . 3_445 ? C63 C73 H73 120.4 . . ? C83 C73 H73 120.4 . . ? K7 C73 H73 109.5 3_445 . ? N13 C83 C73 128.4(4) . . ? N13 C83 C33 111.9(4) . . ? C73 C83 C33 119.7(4) . . ? N13 C83 K7 111.6(3) . 3_445 ? C73 C83 K7 76.4(3) . 3_445 ? C33 C83 K7 81.8(2) . 3_445 ? N13 C83 K5 50.0(2) . . ? C73 C83 K5 86.6(3) . . ? C33 C83 K5 142.1(3) . . ? K7 C83 K5 133.85(14) 3_445 . ? C23 C93 H93A 109.5 . . ? C23 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C23 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? N23 C103 C113 114.1(3) . . ? N23 C103 P3 115.3(3) . . ? C113 C103 P3 130.6(3) . . ? N23 C103 K8 82.3(2) . 3_445 ? C113 C103 K8 78.7(2) . 3_445 ? P3 C103 K8 108.12(16) . 3_445 ? N23 C103 K6 54.7(2) . . ? C113 C103 K6 107.0(2) . . ? P3 C103 K6 100.74(15) . . ? K8 C103 K6 135.61(13) 3_445 . ? C103 C113 C123 103.6(4) . . ? C103 C113 C183 131.4(4) . . ? C123 C113 C183 125.0(4) . . ? C103 C113 K8 74.7(2) . 3_445 ? C123 C113 K8 79.7(2) . 3_445 ? C183 C113 K8 110.0(3) . 3_445 ? C133 C123 C173 119.3(4) . . ? C133 C123 C113 133.9(5) . . ? C173 C123 C113 106.8(4) . . ? C133 C123 K8 112.6(3) . 3_445 ? C173 C123 K8 78.8(2) . 3_445 ? C113 C123 K8 73.9(2) . 3_445 ? C143 C133 C123 119.1(5) . . ? C143 C133 H133 120.4 . . ? C123 C133 H133 120.4 . . ? C133 C143 C153 121.0(5) . . ? C133 C143 H143 119.5 . . ? C153 C143 H143 119.5 . . ? C163 C153 C143 121.5(5) . . ? C163 C153 H153 119.3 . . ? C143 C153 H153 119.3 . . ? C153 C163 C173 118.7(5) . . ? C153 C163 H163 120.6 . . ? C173 C163 H163 120.6 . . ? N23 C173 C163 128.1(4) . . ? N23 C173 C123 111.6(4) . . ? C163 C173 C123 120.3(4) . . ? N23 C173 K6 62.5(2) . . ? C163 C173 K6 96.3(3) . . ? C123 C173 K6 110.7(3) . . ? N23 C173 K8 75.9(2) . 3_445 ? C163 C173 K8 117.3(3) . 3_445 ? C123 C173 K8 75.4(2) . 3_445 ? K6 C173 K8 137.47(14) . 3_445 ? N23 C173 K5 48.5(2) . . ? C163 C173 K5 87.3(3) . . ? C123 C173 K5 142.6(3) . . ? K6 C173 K5 88.60(11) . . ? K8 C173 K5 69.14(8) 3_445 . ? C113 C183 H18G 109.5 . . ? C113 C183 H18H 109.5 . . ? H18G C183 H18H 109.5 . . ? C113 C183 H18I 109.5 . . ? H18G C183 H18I 109.5 . . ? H18H C183 H18I 109.5 . . ? N33 C193 C203 114.5(4) . . ? N33 C193 P3 114.0(3) . . ? C203 C193 P3 131.6(3) . . ? N33 C193 K6 49.9(2) . . ? C203 C193 K6 111.2(3) . . ? P3 C193 K6 99.37(16) . . ? C193 C203 C213 103.7(4) . . ? C193 C203 C273 131.8(4) . . ? C213 C203 C273 124.5(4) . . ? C203 C213 C263 106.9(4) . . ? C203 C213 C223 133.5(4) . . ? C263 C213 C223 119.6(4) . . ? C233 C223 C213 118.3(5) . . ? C233 C223 H223 120.8 . . ? C213 C223 H223 120.8 . . ? C223 C233 C243 121.5(5) . . ? C223 C233 K7 99.0(3) . . ? C243 C233 K7 74.2(3) . . ? C223 C233 H233 119.2 . . ? C243 C233 H233 119.2 . . ? K7 C233 H233 96.8 . . ? C253 C243 C233 121.7(4) . . ? C253 C243 K7 96.6(3) . . ? C233 C243 K7 80.2(3) . . ? C253 C243 H243 119.2 . . ? C233 C243 H243 119.2 . . ? K7 C243 H243 93.2 . . ? C243 C253 C263 117.9(5) . . ? C243 C253 K6 129.6(3) . . ? C263 C253 K6 63.7(2) . . ? C243 C253 H253 121.0 . . ? C263 C253 H253 121.0 . . ? K6 C253 H253 79.1 . . ? N33 C263 C253 127.5(4) . . ? N33 C263 C213 111.5(4) . . ? C253 C263 C213 120.9(4) . . ? N33 C263 K6 61.3(2) . . ? C253 C263 K6 92.1(3) . . ? C213 C263 K6 116.4(3) . . ? C203 C273 H27G 109.5 . . ? C203 C273 H27H 109.5 . . ? H27G C273 H27H 109.5 . . ? C203 C273 H27I 109.5 . . ? H27G C273 H27I 109.5 . . ? H27H C273 H27I 109.5 . . ? C14 P4 C104 109.64(19) . . ? C14 P4 C194 109.9(2) . . ? C104 P4 C194 109.14(19) . . ? C14 P4 C4 110.6(2) . . ? C104 P4 C4 109.8(2) . . ? C194 P4 C4 107.7(2) . . ? C84 N14 C14 103.4(3) . . ? C84 N14 K7 108.8(3) . . ? C14 N14 K7 127.0(3) . . ? C84 N14 K6 118.6(3) . . ? C14 N14 K6 110.1(3) . . ? K7 N14 K6 89.90(10) . . ? C174 N24 C104 103.8(3) . . ? C174 N24 K8 99.0(2) . . ? C104 N24 K8 109.5(2) . . ? C174 N24 K7 108.5(2) . . ? C104 N24 K7 124.5(2) . . ? K8 N24 K7 108.48(12) . . ? C174 N24 K6 77.7(2) . . ? C104 N24 K6 66.1(2) . . ? K8 N24 K6 173.27(13) . . ? K7 N24 K6 78.21(8) . . ? C264 N34 C194 102.9(4) . . ? C264 N34 K8 92.7(2) . . ? C194 N34 K8 102.5(2) . . ? P4 C4 H4A 109.5 . . ? P4 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? P4 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N14 C14 C24 113.8(4) . . ? N14 C14 P4 117.5(3) . . ? C24 C14 P4 127.5(3) . . ? C14 C24 C34 104.8(4) . . ? C14 C24 C94 129.6(4) . . ? C34 C24 C94 125.5(4) . . ? C24 C34 C44 134.3(4) . . ? C24 C34 C84 106.4(4) . . ? C44 C34 C84 119.2(4) . . ? C24 C34 K5 117.8(3) . . ? C44 C34 K5 76.5(2) . . ? C84 C34 K5 77.5(3) . . ? C54 C44 C34 119.1(4) . . ? C54 C44 K5 75.7(3) . . ? C34 C44 K5 77.8(2) . . ? C54 C44 H44 120.5 . . ? C34 C44 H44 120.5 . . ? K5 C44 H44 116.8 . . ? C44 C54 C64 120.8(4) . . ? C44 C54 K5 79.3(3) . . ? C64 C54 K5 76.3(3) . . ? C44 C54 H54 119.6 . . ? C64 C54 H54 119.6 . . ? K5 C54 H54 115.3 . . ? C74 C64 C54 121.8(4) . . ? C74 C64 K5 79.3(3) . . ? C54 C64 K5 77.8(3) . . ? C74 C64 H64 119.1 . . ? C54 C64 H64 119.1 . . ? K5 C64 H64 114.1 . . ? C64 C74 C84 118.4(4) . . ? C64 C74 K5 75.5(3) . . ? C84 C74 K5 79.0(3) . . ? C64 C74 H74 120.8 . . ? C84 C74 H74 120.8 . . ? K5 C74 H74 115.6 . . ? N14 C84 C74 127.8(4) . . ? N14 C84 C34 111.5(4) . . ? C74 C84 C34 120.6(4) . . ? N14 C84 K5 119.5(3) . . ? C74 C84 K5 75.7(3) . . ? C34 C84 K5 76.8(2) . . ? N14 C84 K7 49.2(2) . . ? C74 C84 K7 87.5(3) . . ? C34 C84 K7 138.8(3) . . ? K5 C84 K7 143.24(15) . . ? C24 C94 H94A 109.5 . . ? C24 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C24 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? N24 C104 C114 114.1(4) . . ? N24 C104 P4 114.6(3) . . ? C114 C104 P4 131.2(3) . . ? N24 C104 K6 90.1(2) . . ? C114 C104 K6 70.6(2) . . ? P4 C104 K6 105.50(16) . . ? N24 C104 K8 48.18(19) . . ? C114 C104 K8 117.2(3) . . ? P4 C104 K8 98.02(16) . . ? K6 C104 K8 138.04(13) . . ? C104 C114 C124 104.0(3) . . ? C104 C114 C184 130.9(4) . . ? C124 C114 C184 125.0(4) . . ? C104 C114 K6 83.2(2) . . ? C124 C114 K6 83.0(2) . . ? C184 C114 K6 101.8(3) . . ? C134 C124 C114 134.3(4) . . ? C134 C124 C174 119.1(4) . . ? C114 C124 C174 106.6(4) . . ? C134 C124 K6 107.3(3) . . ? C114 C124 K6 70.5(2) . . ? C174 C124 K6 88.5(2) . . ? C144 C134 C124 118.9(4) . . ? C144 C134 H134 120.6 . . ? C124 C134 H134 120.6 . . ? C134 C144 C154 121.5(4) . . ? C134 C144 H144 119.2 . . ? C154 C144 H144 119.2 . . ? C164 C154 C144 121.1(4) . . ? C164 C154 H154 119.5 . . ? C144 C154 H154 119.5 . . ? C154 C164 C174 118.8(4) . . ? C154 C164 H164 120.6 . . ? C174 C164 H164 120.6 . . ? N24 C174 C164 128.1(4) . . ? N24 C174 C124 111.5(4) . . ? C164 C174 C124 120.4(4) . . ? N24 C174 K8 56.3(2) . . ? C164 C174 K8 93.1(3) . . ? C124 C174 K8 121.5(3) . . ? N24 C174 K6 79.3(2) . . ? C164 C174 K6 121.7(3) . . ? C124 C174 K6 66.8(2) . . ? K8 C174 K6 135.26(13) . . ? N24 C174 K7 49.7(2) . . ? C164 C174 K7 90.4(3) . . ? C124 C174 K7 135.9(3) . . ? K8 C174 K7 83.65(9) . . ? K6 C174 K7 70.15(8) . . ? C114 C184 H18J 109.5 . . ? C114 C184 H18K 109.5 . . ? H18J C184 H18K 109.5 . . ? C114 C184 H18L 109.5 . . ? H18J C184 H18L 109.5 . . ? H18K C184 H18L 109.5 . . ? N34 C194 C204 115.4(4) . . ? N34 C194 P4 115.6(3) . . ? C204 C194 P4 129.0(3) . . ? N34 C194 K8 53.8(2) . . ? C204 C194 K8 108.4(3) . . ? P4 C194 K8 101.61(16) . . ? C194 C204 C214 103.3(4) . . ? C194 C204 C274 133.0(4) . . ? C214 C204 C274 123.6(4) . . ? C264 C214 C224 120.7(5) . . ? C264 C214 C204 105.8(4) . . ? C224 C214 C204 133.5(5) . . ? C234 C224 C214 117.3(6) . . ? C234 C224 H224 121.3 . . ? C214 C224 H224 121.3 . . ? C244 C234 C224 122.0(6) . . ? C244 C234 K5 77.0(3) . 3 ? C224 C234 K5 90.8(3) . 3 ? C244 C234 H234 119.0 . . ? C224 C234 H234 119.0 . . ? K5 C234 H234 102.6 3 . ? C234 C244 C254 122.0(6) . . ? C234 C244 K5 78.8(4) . 3 ? C254 C244 K5 91.6(3) . 3 ? C234 C244 H244 119.0 . . ? C254 C244 H244 119.0 . . ? K5 C244 H244 99.9 3 . ? C244 C254 C264 118.0(6) . . ? C244 C254 H254 121.0 . . ? C264 C254 H254 121.0 . . ? N34 C264 C214 112.6(4) . . ? N34 C264 C254 127.5(5) . . ? C214 C264 C254 119.9(5) . . ? N34 C264 K8 61.5(2) . . ? C214 C264 K8 111.4(3) . . ? C254 C264 K8 97.8(3) . . ? C204 C274 H27J 109.5 . . ? C204 C274 H27K 109.5 . . ? H27J C274 H27K 109.5 . . ? C204 C274 H27L 109.5 . . ? H27J C274 H27L 109.5 . . ? H27K C274 H27L 109.5 . . ? N15 C15 C25 175.8(10) . . ? C15 C25 H25A 109.5 . . ? C15 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C15 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? 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 K1 N11 2.797(4) . ? K1 N21 2.817(4) . ? K1 C72 3.117(5) . ? K1 C242 3.137(5) 3 ? K1 C82 3.139(4) . ? K1 C232 3.205(5) 3 ? K1 C62 3.264(5) . ? K1 C32 3.316(4) . ? K1 C52 3.473(5) . ? K1 C81 3.483(4) . ? K1 C42 3.503(5) . ? K1 C171 3.510(4) . ? K2 N21 2.741(4) . ? K2 N31 2.763(4) . ? K2 N12 2.907(4) . ? K2 C102 3.023(4) . ? K2 C112 3.068(4) . ? K2 C261 3.132(5) . ? K2 N22 3.143(4) . ? K2 C122 3.168(4) . ? K2 C172 3.204(4) . ? K2 C171 3.228(4) . ? K2 C191 3.369(4) . ? K2 C101 3.474(4) . ? K3 N22 2.776(4) . ? K3 N12 2.786(4) . ? K3 C61 3.122(5) 3_445 ? K3 C71 3.155(5) 3_445 ? K3 C241 3.171(6) . ? K3 C51 3.191(5) 3_445 ? K3 C81 3.223(4) 3_445 ? K3 C31 3.244(4) 3_445 ? K3 C41 3.253(5) 3_445 ? K3 C231 3.261(6) . ? K3 C82 3.451(4) . ? K3 C251 3.493(5) . ? K4 N32 2.726(3) . ? K4 N22 2.791(4) . ? K4 N11 2.865(4) 3_445 ? K4 C111 3.007(4) 3_445 ? K4 C262 3.093(4) . ? K4 C172 3.126(4) . ? K4 C121 3.158(4) 3_445 ? K4 C101 3.159(4) 3_445 ? K4 C102 3.342(4) . ? K4 C192 3.403(4) . ? K4 C171 3.417(4) 3_445 ? K4 N21 3.425(4) 3_445 ? P1 C11 1.781(4) . ? P1 C101 1.784(4) . ? P1 C191 1.785(4) . ? P1 C1 1.807(4) . ? N11 C81 1.356(5) . ? N11 C11 1.394(5) . ? N21 C171 1.361(5) . ? N21 C101 1.377(5) . ? N31 C261 1.372(6) . ? N31 C191 1.382(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C11 C21 1.387(6) . ? C21 C31 1.429(6) . ? C21 C91 1.504(6) . ? C31 C41 1.404(6) . ? C31 C81 1.436(6) . ? C41 C51 1.381(7) . ? C41 H41 0.9500 . ? C51 C61 1.402(8) . ? C51 H51 0.9500 . ? C61 C71 1.388(7) . ? C61 H61 0.9500 . ? C71 C81 1.423(6) . ? C71 H71 0.9500 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C101 C111 1.402(6) . ? C111 C121 1.427(6) . ? C111 C181 1.506(6) . ? C121 C131 1.419(6) . ? C121 C171 1.429(6) . ? C131 C141 1.378(8) . ? C131 H131 0.9500 . ? C141 C151 1.416(7) . ? C141 H141 0.9500 . ? C151 C161 1.363(7) . ? C151 H151 0.9500 . ? C161 C171 1.415(6) . ? C161 H161 0.9500 . ? C181 H18A 0.9800 . ? C181 H18B 0.9800 . ? C181 H18C 0.9800 . ? C191 C201 1.396(6) . ? C201 C211 1.415(7) . ? C201 C271 1.497(7) . ? C211 C261 1.404(7) . ? C211 C221 1.427(7) . ? C221 C231 1.373(9) . ? C221 H221 0.9500 . ? C231 C241 1.372(10) . ? C231 H231 0.9500 . ? C241 C251 1.393(9) . ? C241 H241 0.9500 . ? C251 C261 1.419(6) . ? C251 H251 0.9500 . ? C271 H27A 0.9800 . ? C271 H27B 0.9800 . ? C271 H27C 0.9800 . ? P2 C12 1.782(4) . ? P2 C102 1.785(4) . ? P2 C192 1.787(4) . ? P2 C2 1.792(4) . ? N12 C82 1.359(5) . ? N12 C12 1.382(5) . ? N22 C172 1.368(5) . ? N22 C102 1.391(5) . ? N32 C262 1.366(6) . ? N32 C192 1.374(5) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C12 C22 1.393(6) . ? C22 C32 1.422(6) . ? C22 C92 1.506(6) . ? C32 C42 1.421(6) . ? C32 C82 1.430(6) . ? C42 C52 1.374(7) . ? C42 H42 0.9500 . ? C52 C62 1.406(8) . ? C52 H52 0.9500 . ? C62 C72 1.366(7) . ? C62 H62 0.9500 . ? C72 C82 1.429(6) . ? C72 H72 0.9500 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C102 C112 1.407(6) . ? C112 C122 1.434(6) . ? C112 C182 1.503(7) . ? C122 C172 1.415(7) . ? C122 C132 1.421(6) . ? C132 C142 1.378(8) . ? C132 H132 0.9500 . ? C142 C152 1.406(9) . ? C142 H142 0.9500 . ? C152 C162 1.376(7) . ? C152 H152 0.9500 . ? C162 C172 1.425(7) . ? C162 H162 0.9500 . ? C182 H18D 0.9800 . ? C182 H18E 0.9800 . ? C182 H18F 0.9800 . ? C192 C202 1.398(6) . ? C202 C212 1.431(6) . ? C202 C272 1.486(6) . ? C212 C222 1.407(6) . ? C212 C262 1.426(6) . ? C222 C232 1.371(8) . ? C222 H222 0.9500 . ? C232 C242 1.409(9) . ? C232 H232 0.9500 . ? C242 C252 1.369(7) . ? C242 H242 0.9500 . ? C252 C262 1.413(6) . ? C252 H252 0.9500 . ? C272 H27D 0.9800 . ? C272 H27E 0.9800 . ? C272 H27F 0.9800 . ? K5 N23 2.783(4) . ? K5 N13 2.799(4) . ? K5 C64 3.139(5) . ? K5 C54 3.158(5) . ? K5 C74 3.187(5) . ? K5 C44 3.202(5) . ? K5 C34 3.219(4) . ? K5 C84 3.228(5) . ? K5 C244 3.269(6) 3_445 ? K5 C234 3.291(6) 3_445 ? K5 C83 3.474(5) . ? K5 C173 3.493(4) . ? K6 N33 2.724(4) . ? K6 N23 2.794(4) . ? K6 N14 2.853(4) . ? K6 C114 2.995(4) . ? K6 C263 3.104(4) . ? K6 C173 3.147(4) . ? K6 C104 3.153(4) . ? K6 C124 3.154(4) . ? K6 C103 3.355(4) . ? K6 C193 3.401(4) . ? K6 C174 3.429(4) . ? K6 N24 3.449(4) . ? K7 N14 2.777(4) . ? K7 N24 2.809(3) . ? K7 C73 3.121(5) 3 ? K7 C243 3.137(5) . ? K7 C83 3.137(4) 3 ? K7 C233 3.212(5) . ? K7 C63 3.251(5) 3 ? K7 C33 3.260(4) 3 ? K7 C53 3.421(5) 3 ? K7 C43 3.426(5) 3 ? K7 C84 3.472(4) . ? K7 C174 3.493(4) . ? K8 N24 2.723(4) . ? K8 N34 2.759(4) . ? K8 N13 2.919(4) 3 ? K8 C103 3.029(4) 3 ? K8 C113 3.080(4) 3 ? K8 C264 3.138(4) . ? K8 C123 3.154(4) 3 ? K8 N23 3.157(4) 3 ? K8 C173 3.197(4) 3 ? K8 C174 3.233(4) . ? K8 C194 3.338(4) . ? K8 C104 3.445(4) . ? P3 C13 1.779(4) . ? P3 C193 1.779(4) . ? P3 C103 1.791(4) . ? P3 C3 1.797(4) . ? N13 C83 1.366(5) . ? N13 C13 1.394(5) . ? N23 C173 1.367(5) . ? N23 C103 1.380(5) . ? N33 C263 1.375(5) . ? N33 C193 1.380(5) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C13 C23 1.399(6) . ? C23 C33 1.415(6) . ? C23 C93 1.515(6) . ? C33 C43 1.402(6) . ? C33 C83 1.440(6) . ? C43 C53 1.369(7) . ? C43 H43 0.9500 . ? C53 C63 1.430(8) . ? C53 H53 0.9500 . ? C63 C73 1.374(7) . ? C63 H63 0.9500 . ? C73 C83 1.405(6) . ? C73 H73 0.9500 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C103 C113 1.405(5) . ? C113 C123 1.422(6) . ? C113 C183 1.498(7) . ? C123 C133 1.415(6) . ? C123 C173 1.421(7) . ? C133 C143 1.377(9) . ? C133 H133 0.9500 . ? C143 C153 1.411(9) . ? C143 H143 0.9500 . ? C153 C163 1.363(7) . ? C153 H153 0.9500 . ? C163 C173 1.418(7) . ? C163 H163 0.9500 . ? C183 H18G 0.9800 . ? C183 H18H 0.9800 . ? C183 H18I 0.9800 . ? C193 C203 1.400(6) . ? C203 C213 1.419(6) . ? C203 C273 1.504(6) . ? C213 C263 1.420(6) . ? C213 C223 1.425(6) . ? C223 C233 1.384(8) . ? C223 H223 0.9500 . ? C233 C243 1.405(8) . ? C233 H233 0.9500 . ? C243 C253 1.380(7) . ? C243 H243 0.9500 . ? C253 C263 1.419(6) . ? C253 H253 0.9500 . ? C273 H27G 0.9800 . ? C273 H27H 0.9800 . ? C273 H27I 0.9800 . ? P4 C14 1.775(4) . ? P4 C104 1.784(4) . ? P4 C194 1.794(4) . ? P4 C4 1.796(4) . ? N14 C84 1.375(6) . ? N14 C14 1.390(5) . ? N24 C174 1.367(5) . ? N24 C104 1.390(5) . ? N34 C264 1.368(6) . ? N34 C194 1.373(6) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C14 C24 1.397(6) . ? C24 C34 1.408(6) . ? C24 C94 1.512(6) . ? C34 C44 1.428(6) . ? C34 C84 1.431(6) . ? C44 C54 1.376(7) . ? C44 H44 0.9500 . ? C54 C64 1.412(8) . ? C54 H54 0.9500 . ? C64 C74 1.382(7) . ? C64 H64 0.9500 . ? C74 C84 1.404(6) . ? C74 H74 0.9500 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C104 C114 1.401(6) . ? C114 C124 1.421(6) . ? C114 C184 1.502(6) . ? C124 C134 1.413(6) . ? C124 C174 1.433(6) . ? C134 C144 1.373(7) . ? C134 H134 0.9500 . ? C144 C154 1.411(7) . ? C144 H144 0.9500 . ? C154 C164 1.368(6) . ? C154 H154 0.9500 . ? C164 C174 1.409(6) . ? C164 H164 0.9500 . ? C184 H18J 0.9800 . ? C184 H18K 0.9800 . ? C184 H18L 0.9800 . ? C194 C204 1.388(6) . ? C204 C214 1.439(7) . ? C204 C274 1.497(7) . ? C214 C264 1.413(7) . ? C214 C224 1.416(7) . ? C224 C234 1.388(10) . ? C224 H224 0.9500 . ? C234 C244 1.378(11) . ? C234 H234 0.9500 . ? C244 C254 1.380(9) . ? C244 H244 0.9500 . ? C254 C264 1.420(7) . ? C254 H254 0.9500 . ? C274 H27J 0.9800 . ? C274 H27K 0.9800 . ? C274 H27L 0.9800 . ? N15 C15 1.184(12) . ? C15 C25 1.408(13) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? 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 C81 N11 C11 C21 -1.2(5) . . . . ? K1 N11 C11 C21 -127.5(3) . . . . ? K4 N11 C11 C21 127.9(3) 3 . . . ? C81 N11 C11 P1 167.3(3) . . . . ? K1 N11 C11 P1 41.0(4) . . . . ? K4 N11 C11 P1 -63.6(3) 3 . . . ? C101 P1 C11 C21 -166.1(4) . . . . ? C191 P1 C11 C21 75.0(4) . . . . ? C1 P1 C11 C21 -43.7(5) . . . . ? C101 P1 C11 N11 27.0(4) . . . . ? C191 P1 C11 N11 -91.8(3) . . . . ? C1 P1 C11 N11 149.4(3) . . . . ? N11 C11 C21 C31 1.7(5) . . . . ? P1 C11 C21 C31 -165.5(3) . . . . ? N11 C11 C21 C91 178.6(5) . . . . ? P1 C11 C21 C91 11.5(7) . . . . ? C11 C21 C31 C41 174.3(5) . . . . ? C91 C21 C31 C41 -2.8(8) . . . . ? C11 C21 C31 C81 -1.5(5) . . . . ? C91 C21 C31 C81 -178.6(4) . . . . ? C11 C21 C31 K3 -84.2(4) . . . 3 ? C91 C21 C31 K3 98.7(5) . . . 3 ? C21 C31 C41 C51 -177.0(5) . . . . ? C81 C31 C41 C51 -1.8(6) . . . . ? K3 C31 C41 C51 64.6(4) 3 . . . ? C21 C31 C41 K3 118.4(5) . . . 3 ? C81 C31 C41 K3 -66.4(4) . . . 3 ? C31 C41 C51 C61 -0.7(7) . . . . ? K3 C41 C51 C61 64.9(4) 3 . . . ? C31 C41 C51 K3 -65.7(4) . . . 3 ? C41 C51 C61 C71 1.9(7) . . . . ? K3 C51 C61 C71 69.7(4) 3 . . . ? C41 C51 C61 K3 -67.9(4) . . . 3 ? C51 C61 C71 C81 -0.4(7) . . . . ? K3 C61 C71 C81 70.1(4) 3 . . . ? C51 C61 C71 K3 -70.5(4) . . . 3 ? C11 N11 C81 C71 -178.6(5) . . . . ? K1 N11 C81 C71 -41.8(5) . . . . ? K4 N11 C81 C71 58.2(5) 3 . . . ? C11 N11 C81 C31 0.2(5) . . . . ? K1 N11 C81 C31 136.9(3) . . . . ? K4 N11 C81 C31 -123.1(3) 3 . . . ? C11 N11 C81 K3 88.6(3) . . . 3 ? K1 N11 C81 K3 -134.61(19) . . . 3 ? K4 N11 C81 K3 -34.6(4) 3 . . 3 ? C11 N11 C81 K1 -136.8(4) . . . . ? K4 N11 C81 K1 100.0(3) 3 . . . ? C61 C71 C81 N11 176.6(4) . . . . ? K3 C71 C81 N11 -115.5(4) 3 . . . ? C61 C71 C81 C31 -2.1(7) . . . . ? K3 C71 C81 C31 65.8(4) 3 . . . ? C61 C71 C81 K3 -67.9(4) . . . 3 ? C61 C71 C81 K1 146.1(4) . . . . ? K3 C71 C81 K1 -145.98(12) 3 . . . ? C41 C31 C81 N11 -175.7(4) . . . . ? C21 C31 C81 N11 0.8(5) . . . . ? K3 C31 C81 N11 117.2(3) 3 . . . ? C41 C31 C81 C71 3.2(6) . . . . ? C21 C31 C81 C71 179.7(4) . . . . ? K3 C31 C81 C71 -63.9(4) 3 . . . ? C41 C31 C81 K3 67.1(4) . . . 3 ? C21 C31 C81 K3 -116.4(3) . . . 3 ? C41 C31 C81 K1 -122.7(4) . . . . ? C21 C31 C81 K1 53.7(5) . . . . ? K3 C31 C81 K1 170.1(4) 3 . . . ? C171 N21 C101 C111 1.5(5) . . . . ? K2 N21 C101 C111 106.3(3) . . . . ? K1 N21 C101 C111 -125.0(3) . . . . ? K4 N21 C101 C111 -68.6(3) 3 . . . ? C171 N21 C101 P1 177.1(3) . . . . ? K2 N21 C101 P1 -78.1(3) . . . . ? K1 N21 C101 P1 50.6(4) . . . . ? K4 N21 C101 P1 107.0(2) 3 . . . ? C171 N21 C101 K4 70.2(3) . . . 3 ? K2 N21 C101 K4 174.92(14) . . . 3 ? K1 N21 C101 K4 -56.3(3) . . . 3 ? C171 N21 C101 K2 -104.8(3) . . . . ? K1 N21 C101 K2 128.7(3) . . . . ? K4 N21 C101 K2 -174.92(14) 3 . . . ? C11 P1 C101 N21 -78.8(3) . . . . ? C191 P1 C101 N21 40.4(3) . . . . ? C1 P1 C101 N21 158.4(3) . . . . ? C11 P1 C101 C111 95.9(4) . . . . ? C191 P1 C101 C111 -144.9(4) . . . . ? C1 P1 C101 C111 -27.0(4) . . . . ? C11 P1 C101 K4 17.8(2) . . . 3 ? C191 P1 C101 K4 136.97(17) . . . 3 ? C1 P1 C101 K4 -105.1(2) . . . 3 ? C11 P1 C101 K2 -125.78(16) . . . . ? C191 P1 C101 K2 -6.56(19) . . . . ? C1 P1 C101 K2 111.37(19) . . . . ? N21 C101 C111 C121 -0.2(5) . . . . ? P1 C101 C111 C121 -175.0(3) . . . . ? K4 C101 C111 C121 -80.5(3) 3 . . . ? K2 C101 C111 C121 52.7(4) . . . . ? N21 C101 C111 C181 -179.0(4) . . . . ? P1 C101 C111 C181 6.2(7) . . . . ? K4 C101 C111 C181 100.7(5) 3 . . . ? K2 C101 C111 C181 -126.1(4) . . . . ? N21 C101 C111 K4 80.2(3) . . . 3 ? P1 C101 C111 K4 -94.5(3) . . . 3 ? K2 C101 C111 K4 133.14(18) . . . 3 ? C101 C111 C121 C131 177.0(4) . . . . ? C181 C111 C121 C131 -4.1(7) . . . . ? K4 C111 C121 C131 96.2(5) 3 . . . ? C101 C111 C121 C171 -1.1(4) . . . . ? C181 C111 C121 C171 177.8(4) . . . . ? K4 C111 C121 C171 -81.9(3) 3 . . . ? C101 C111 C121 K4 80.8(3) . . . 3 ? C181 C111 C121 K4 -100.3(4) . . . 3 ? C111 C121 C131 C141 179.4(4) . . . . ? C171 C121 C131 C141 -2.7(6) . . . . ? K4 C121 C131 C141 -100.4(4) 3 . . . ? C121 C131 C141 C151 -1.8(7) . . . . ? C131 C141 C151 C161 4.3(7) . . . . ? C141 C151 C161 C171 -2.0(7) . . . . ? C101 N21 C171 C161 176.4(4) . . . . ? K2 N21 C171 C161 62.5(5) . . . . ? K1 N21 C171 C161 -48.3(5) . . . . ? K4 N21 C171 C161 -121.2(4) 3 . . . ? C101 N21 C171 C121 -2.2(4) . . . . ? K2 N21 C171 C121 -116.1(3) . . . . ? K1 N21 C171 C121 133.1(3) . . . . ? K4 N21 C171 C121 60.2(3) 3 . . . ? C101 N21 C171 K2 113.9(3) . . . . ? K1 N21 C171 K2 -110.8(2) . . . . ? K4 N21 C171 K2 176.28(13) 3 . . . ? C101 N21 C171 K4 -62.4(3) . . . 3 ? K2 N21 C171 K4 -176.28(13) . . . 3 ? K1 N21 C171 K4 72.94(15) . . . 3 ? C101 N21 C171 K1 -135.3(4) . . . . ? K2 N21 C171 K1 110.8(2) . . . . ? K4 N21 C171 K1 -72.94(15) 3 . . . ? C151 C161 C171 N21 179.0(4) . . . . ? C151 C161 C171 C121 -2.6(6) . . . . ? C151 C161 C171 K2 -132.8(4) . . . . ? C151 C161 C171 K4 78.1(5) . . . 3 ? C151 C161 C171 K1 144.5(4) . . . . ? C131 C121 C171 N21 -176.3(4) . . . . ? C111 C121 C171 N21 2.1(5) . . . . ? K4 C121 C171 N21 -67.2(3) 3 . . . ? C131 C121 C171 C161 5.0(6) . . . . ? C111 C121 C171 C161 -176.6(4) . . . . ? K4 C121 C171 C161 114.1(4) 3 . . . ? C131 C121 C171 K2 119.7(4) . . . . ? C111 C121 C171 K2 -61.9(4) . . . . ? K4 C121 C171 K2 -131.1(2) 3 . . . ? C131 C121 C171 K4 -109.2(4) . . . 3 ? C111 C121 C171 K4 69.3(3) . . . 3 ? C131 C121 C171 K1 -123.5(4) . . . . ? C111 C121 C171 K1 55.0(5) . . . . ? K4 C121 C171 K1 -14.3(4) 3 . . . ? C261 N31 C191 C201 0.5(5) . . . . ? K2 N31 C191 C201 96.1(3) . . . . ? C261 N31 C191 P1 178.3(3) . . . . ? K2 N31 C191 P1 -86.1(3) . . . . ? C261 N31 C191 K2 -95.7(3) . . . . ? C11 P1 C191 N31 -178.8(3) . . . . ? C101 P1 C191 N31 61.3(3) . . . . ? C1 P1 C191 N31 -58.1(3) . . . . ? C11 P1 C191 C201 -1.4(4) . . . . ? C101 P1 C191 C201 -121.3(4) . . . . ? C1 P1 C191 C201 119.3(4) . . . . ? C11 P1 C191 K2 126.74(16) . . . . ? C101 P1 C191 K2 6.8(2) . . . . ? C1 P1 C191 K2 -112.57(19) . . . . ? N31 C191 C201 C211 0.3(5) . . . . ? P1 C191 C201 C211 -177.1(3) . . . . ? K2 C191 C201 C211 57.3(4) . . . . ? N31 C191 C201 C271 178.8(4) . . . . ? P1 C191 C201 C271 1.4(7) . . . . ? K2 C191 C201 C271 -124.2(5) . . . . ? C191 C201 C211 C261 -0.9(5) . . . . ? C271 C201 C211 C261 -179.6(4) . . . . ? C191 C201 C211 C221 177.8(5) . . . . ? C271 C201 C211 C221 -0.9(8) . . . . ? C261 C211 C221 C231 -0.8(7) . . . . ? C201 C211 C221 C231 -179.5(5) . . . . ? C211 C221 C231 C241 0.1(8) . . . . ? C211 C221 C231 K3 -73.8(5) . . . . ? C221 C231 C241 C251 0.8(9) . . . . ? K3 C231 C241 C251 86.1(5) . . . . ? C221 C231 C241 K3 -85.2(5) . . . . ? C231 C241 C251 C261 -1.0(8) . . . . ? K3 C241 C251 C261 79.7(4) . . . . ? C231 C241 C251 K3 -80.6(6) . . . . ? C191 N31 C261 C211 -1.1(5) . . . . ? K2 N31 C261 C211 -105.7(3) . . . . ? C191 N31 C261 C251 -179.3(4) . . . . ? K2 N31 C261 C251 76.2(5) . . . . ? C191 N31 C261 K2 104.6(3) . . . . ? C201 C211 C261 N31 1.4(5) . . . . ? C221 C211 C261 N31 -177.6(4) . . . . ? C201 C211 C261 C251 179.6(4) . . . . ? C221 C211 C261 C251 0.6(6) . . . . ? C201 C211 C261 K2 -66.1(4) . . . . ? C221 C211 C261 K2 114.9(4) . . . . ? C241 C251 C261 N31 178.2(4) . . . . ? K3 C251 C261 N31 -118.5(4) . . . . ? C241 C251 C261 C211 0.2(7) . . . . ? K3 C251 C261 C211 63.5(4) . . . . ? C241 C251 C261 K2 -122.3(4) . . . . ? K3 C251 C261 K2 -58.94(18) . . . . ? C82 N12 C12 C22 0.7(5) . . . . ? K3 N12 C12 C22 127.8(3) . . . . ? K2 N12 C12 C22 -134.0(3) . . . . ? C82 N12 C12 P2 -168.7(3) . . . . ? K3 N12 C12 P2 -41.6(4) . . . . ? K2 N12 C12 P2 56.6(3) . . . . ? C102 P2 C12 N12 -23.6(4) . . . . ? C192 P2 C12 N12 95.7(3) . . . . ? C2 P2 C12 N12 -145.1(3) . . . . ? C102 P2 C12 C22 168.5(4) . . . . ? C192 P2 C12 C22 -72.3(4) . . . . ? C2 P2 C12 C22 46.9(4) . . . . ? N12 C12 C22 C32 -1.5(5) . . . . ? P2 C12 C22 C32 166.9(3) . . . . ? N12 C12 C22 C92 -178.0(4) . . . . ? P2 C12 C22 C92 -9.6(7) . . . . ? C12 C22 C32 C42 -175.7(5) . . . . ? C92 C22 C32 C42 1.0(8) . . . . ? C12 C22 C32 C82 1.6(4) . . . . ? C92 C22 C32 C82 178.4(4) . . . . ? C12 C22 C32 K1 76.8(3) . . . . ? C92 C22 C32 K1 -106.4(4) . . . . ? C22 C32 C42 C52 178.7(5) . . . . ? C82 C32 C42 C52 1.7(6) . . . . ? K1 C32 C42 C52 -62.8(4) . . . . ? C22 C32 C42 K1 -118.5(5) . . . . ? C82 C32 C42 K1 64.4(3) . . . . ? C32 C42 C52 C62 0.6(7) . . . . ? K1 C42 C52 C62 -58.7(4) . . . . ? C32 C42 C52 K1 59.3(4) . . . . ? C42 C52 C62 C72 -2.0(7) . . . . ? K1 C52 C62 C72 -65.7(4) . . . . ? C42 C52 C62 K1 63.7(4) . . . . ? C52 C62 C72 C82 1.0(7) . . . . ? K1 C62 C72 C82 -72.4(4) . . . . ? C52 C62 C72 K1 73.4(4) . . . . ? C12 N12 C82 C72 179.4(4) . . . . ? K3 N12 C82 C72 40.2(5) . . . . ? K2 N12 C82 C72 -54.3(6) . . . . ? C12 N12 C82 C32 0.4(4) . . . . ? K3 N12 C82 C32 -138.8(3) . . . . ? K2 N12 C82 C32 126.7(3) . . . . ? C12 N12 C82 K1 -91.8(3) . . . . ? K3 N12 C82 K1 128.96(16) . . . . ? K2 N12 C82 K1 34.4(3) . . . . ? C12 N12 C82 K3 139.2(3) . . . . ? K2 N12 C82 K3 -94.5(3) . . . . ? C62 C72 C82 N12 -177.7(4) . . . . ? K1 C72 C82 N12 106.4(4) . . . . ? C62 C72 C82 C32 1.3(6) . . . . ? K1 C72 C82 C32 -74.6(4) . . . . ? C62 C72 C82 K1 75.9(4) . . . . ? C62 C72 C82 K3 -147.9(4) . . . . ? K1 C72 C82 K3 136.24(11) . . . . ? C42 C32 C82 N12 176.5(4) . . . . ? C22 C32 C82 N12 -1.3(5) . . . . ? K1 C32 C82 N12 -110.8(3) . . . . ? C42 C32 C82 C72 -2.6(6) . . . . ? C22 C32 C82 C72 179.6(4) . . . . ? K1 C32 C82 C72 70.1(4) . . . . ? C42 C32 C82 K1 -72.7(4) . . . . ? C22 C32 C82 K1 109.5(3) . . . . ? C42 C32 C82 K3 123.5(4) . . . . ? C22 C32 C82 K3 -54.3(5) . . . . ? K1 C32 C82 K3 -163.8(4) . . . . ? C172 N22 C102 C112 -0.9(5) . . . . ? K3 N22 C102 C112 132.9(3) . . . . ? K4 N22 C102 C112 -94.5(3) . . . . ? K2 N22 C102 C112 73.6(3) . . . . ? C172 N22 C102 P2 179.9(3) . . . . ? K3 N22 C102 P2 -46.3(4) . . . . ? K4 N22 C102 P2 86.3(3) . . . . ? K2 N22 C102 P2 -105.6(2) . . . . ? C172 N22 C102 K2 -74.5(3) . . . . ? K3 N22 C102 K2 59.4(3) . . . . ? K4 N22 C102 K2 -168.09(12) . . . . ? C172 N22 C102 K4 93.6(3) . . . . ? K3 N22 C102 K4 -132.5(3) . . . . ? K2 N22 C102 K4 168.09(12) . . . . ? C12 P2 C102 N22 69.6(3) . . . . ? C192 P2 C102 N22 -50.9(3) . . . . ? C2 P2 C102 N22 -167.7(3) . . . . ? C12 P2 C102 C112 -109.4(4) . . . . ? C192 P2 C102 C112 130.0(4) . . . . ? C2 P2 C102 C112 13.2(4) . . . . ? C12 P2 C102 K2 -19.7(2) . . . . ? C192 P2 C102 K2 -140.24(17) . . . . ? C2 P2 C102 K2 102.96(19) . . . . ? C12 P2 C102 K4 126.32(16) . . . . ? C192 P2 C102 K4 5.8(2) . . . . ? C2 P2 C102 K4 -111.01(18) . . . . ? N22 C102 C112 C122 0.4(5) . . . . ? P2 C102 C112 C122 179.5(3) . . . . ? K2 C102 C112 C122 76.1(3) . . . . ? K4 C102 C112 C122 -58.3(3) . . . . ? N22 C102 C112 C182 -179.8(4) . . . . ? P2 C102 C112 C182 -0.7(7) . . . . ? K2 C102 C112 C182 -104.1(5) . . . . ? K4 C102 C112 C182 121.5(4) . . . . ? N22 C102 C112 K2 -75.7(3) . . . . ? P2 C102 C112 K2 103.4(3) . . . . ? K4 C102 C112 K2 -134.36(17) . . . . ? C102 C112 C122 C172 0.3(4) . . . . ? C182 C112 C122 C172 -179.5(4) . . . . ? K2 C112 C122 C172 72.1(3) . . . . ? C102 C112 C122 C132 -177.9(5) . . . . ? C182 C112 C122 C132 2.3(8) . . . . ? K2 C112 C122 C132 -106.1(5) . . . . ? C102 C112 C122 K2 -71.7(3) . . . . ? C182 C112 C122 K2 108.4(4) . . . . ? C172 C122 C132 C142 1.9(7) . . . . ? C112 C122 C132 C142 179.8(5) . . . . ? K2 C122 C132 C142 91.8(5) . . . . ? C122 C132 C142 C152 0.0(8) . . . . ? C132 C142 C152 C162 -0.4(8) . . . . ? C142 C152 C162 C172 -1.0(7) . . . . ? C102 N22 C172 C122 1.1(5) . . . . ? K3 N22 C172 C122 -142.3(3) . . . . ? K4 N22 C172 C122 102.4(3) . . . . ? K2 N22 C172 C122 -67.5(3) . . . . ? C102 N22 C172 C162 -177.9(4) . . . . ? K3 N22 C172 C162 38.7(5) . . . . ? K4 N22 C172 C162 -76.6(4) . . . . ? K2 N22 C172 C162 113.4(4) . . . . ? C102 N22 C172 K4 -101.3(3) . . . . ? K3 N22 C172 K4 115.3(2) . . . . ? K2 N22 C172 K4 -169.93(12) . . . . ? C102 N22 C172 K2 68.7(2) . . . . ? K3 N22 C172 K2 -74.73(16) . . . . ? K4 N22 C172 K2 169.93(12) . . . . ? C102 N22 C172 K3 143.4(4) . . . . ? K4 N22 C172 K3 -115.3(2) . . . . ? K2 N22 C172 K3 74.73(16) . . . . ? C132 C122 C172 N22 177.5(4) . . . . ? C112 C122 C172 N22 -0.9(5) . . . . ? K2 C122 C172 N22 67.1(3) . . . . ? C132 C122 C172 C162 -3.4(6) . . . . ? C112 C122 C172 C162 178.2(4) . . . . ? K2 C122 C172 C162 -113.8(4) . . . . ? C132 C122 C172 K4 -114.1(4) . . . . ? C112 C122 C172 K4 67.4(3) . . . . ? K2 C122 C172 K4 135.46(17) . . . . ? C132 C122 C172 K2 110.4(4) . . . . ? C112 C122 C172 K2 -68.0(3) . . . . ? C132 C122 C172 K3 129.8(4) . . . . ? C112 C122 C172 K3 -48.7(6) . . . . ? K2 C122 C172 K3 19.4(4) . . . . ? C152 C162 C172 N22 -178.1(4) . . . . ? C152 C162 C172 C122 2.9(6) . . . . ? C152 C162 C172 K4 121.0(4) . . . . ? C152 C162 C172 K2 -86.5(5) . . . . ? C152 C162 C172 K3 -150.7(4) . . . . ? C262 N32 C192 C202 -0.4(5) . . . . ? K4 N32 C192 C202 -97.1(3) . . . . ? C262 N32 C192 P2 178.6(3) . . . . ? K4 N32 C192 P2 81.8(3) . . . . ? C262 N32 C192 K4 96.7(3) . . . . ? C12 P2 C192 N32 -176.5(3) . . . . ? C102 P2 C192 N32 -55.6(3) . . . . ? C2 P2 C192 N32 62.2(3) . . . . ? C12 P2 C192 C202 2.3(5) . . . . ? C102 P2 C192 C202 123.1(4) . . . . ? C2 P2 C192 C202 -119.1(4) . . . . ? C12 P2 C192 K4 -126.46(16) . . . . ? C102 P2 C192 K4 -5.63(19) . . . . ? C2 P2 C192 K4 112.20(17) . . . . ? N32 C192 C202 C212 -0.1(5) . . . . ? P2 C192 C202 C212 -178.8(3) . . . . ? K4 C192 C202 C212 -54.3(4) . . . . ? N32 C192 C202 C272 178.7(5) . . . . ? P2 C192 C202 C272 0.0(8) . . . . ? K4 C192 C202 C272 124.5(5) . . . . ? C192 C202 C212 C222 178.2(5) . . . . ? C272 C202 C212 C222 -0.7(8) . . . . ? C192 C202 C212 C262 0.5(5) . . . . ? C272 C202 C212 C262 -178.4(4) . . . . ? C262 C212 C222 C232 0.4(7) . . . . ? C202 C212 C222 C232 -177.0(5) . . . . ? C212 C222 C232 C242 0.2(8) . . . . ? C212 C222 C232 K1 77.4(5) . . . 3_445 ? C222 C232 C242 C252 -0.5(8) . . . . ? K1 C232 C242 C252 -91.5(5) 3_445 . . . ? C222 C232 C242 K1 91.0(5) . . . 3_445 ? C232 C242 C252 C262 0.2(7) . . . . ? K1 C242 C252 C262 -82.0(4) 3_445 . . . ? C232 C242 C252 K4 78.1(6) . . . . ? K1 C242 C252 K4 -4.1(4) 3_445 . . . ? C192 N32 C262 C252 -177.1(4) . . . . ? K4 N32 C262 C252 -68.5(4) . . . . ? C192 N32 C262 C212 0.7(4) . . . . ? K4 N32 C262 C212 109.3(3) . . . . ? C192 N32 C262 K4 -108.7(3) . . . . ? C242 C252 C262 N32 178.2(4) . . . . ? K4 C252 C262 N32 55.1(4) . . . . ? C242 C252 C262 C212 0.5(6) . . . . ? K4 C252 C262 C212 -122.6(4) . . . . ? C242 C252 C262 K4 123.1(4) . . . . ? C222 C212 C262 N32 -178.8(4) . . . . ? C202 C212 C262 N32 -0.8(5) . . . . ? C222 C212 C262 C252 -0.8(6) . . . . ? C202 C212 C262 C252 177.3(4) . . . . ? C222 C212 C262 K4 -110.7(4) . . . . ? C202 C212 C262 K4 67.4(4) . . . . ? C83 N13 C13 C23 -1.6(4) . . . . ? K5 N13 C13 C23 -129.2(3) . . . . ? K8 N13 C13 C23 132.8(3) 3_445 . . . ? C83 N13 C13 P3 168.4(3) . . . . ? K5 N13 C13 P3 40.8(4) . . . . ? K8 N13 C13 P3 -57.2(3) 3_445 . . . ? C193 P3 C13 N13 -95.8(3) . . . . ? C103 P3 C13 N13 24.3(4) . . . . ? C3 P3 C13 N13 145.6(3) . . . . ? C193 P3 C13 C23 72.6(4) . . . . ? C103 P3 C13 C23 -167.3(4) . . . . ? C3 P3 C13 C23 -46.0(4) . . . . ? N13 C13 C23 C33 1.9(5) . . . . ? P3 C13 C23 C33 -167.0(3) . . . . ? N13 C13 C23 C93 177.7(4) . . . . ? P3 C13 C23 C93 8.9(7) . . . . ? C13 C23 C33 C43 175.4(5) . . . . ? C93 C23 C33 C43 -0.6(7) . . . . ? C13 C23 C33 C83 -1.3(4) . . . . ? C93 C23 C33 C83 -177.4(4) . . . . ? C13 C23 C33 K7 -78.5(3) . . . 3_445 ? C93 C23 C33 K7 105.4(4) . . . 3_445 ? C23 C33 C43 C53 -179.2(5) . . . . ? C83 C33 C43 C53 -2.8(6) . . . . ? K7 C33 C43 C53 63.4(4) 3_445 . . . ? C23 C33 C43 K7 117.3(5) . . . 3_445 ? C83 C33 C43 K7 -66.2(3) . . . 3_445 ? C33 C43 C53 C63 0.2(7) . . . . ? K7 C43 C53 C63 60.1(4) 3_445 . . . ? C33 C43 C53 K7 -59.9(4) . . . 3_445 ? C43 C53 C63 C73 1.3(8) . . . . ? K7 C53 C63 C73 65.4(4) 3_445 . . . ? C43 C53 C63 K7 -64.1(5) . . . 3_445 ? C53 C63 C73 C83 -0.2(7) . . . . ? K7 C63 C73 C83 71.6(4) 3_445 . . . ? C53 C63 C73 K7 -71.7(5) . . . 3_445 ? C13 N13 C83 C73 179.7(4) . . . . ? K5 N13 C83 C73 -40.4(5) . . . . ? K8 N13 C83 C73 53.9(6) 3_445 . . . ? C13 N13 C83 C33 0.6(4) . . . . ? K5 N13 C83 C33 140.6(3) . . . . ? K8 N13 C83 C33 -125.2(3) 3_445 . . . ? C13 N13 C83 K7 90.3(3) . . . 3_445 ? K5 N13 C83 K7 -129.82(17) . . . 3_445 ? K8 N13 C83 K7 -35.6(4) 3_445 . . 3_445 ? C13 N13 C83 K5 -139.9(3) . . . . ? K8 N13 C83 K5 94.3(3) 3_445 . . . ? C63 C73 C83 N13 178.6(4) . . . . ? K7 C73 C83 N13 -106.9(4) 3_445 . . . ? C63 C73 C83 C33 -2.4(7) . . . . ? K7 C73 C83 C33 72.1(4) 3_445 . . . ? C63 C73 C83 K7 -74.5(4) . . . 3_445 ? C63 C73 C83 K5 148.8(4) . . . . ? K7 C73 C83 K5 -136.74(11) 3_445 . . . ? C43 C33 C83 N13 -176.9(4) . . . . ? C23 C33 C83 N13 0.5(5) . . . . ? K7 C33 C83 N13 110.0(3) 3_445 . . . ? C43 C33 C83 C73 3.9(6) . . . . ? C23 C33 C83 C73 -178.7(4) . . . . ? K7 C33 C83 C73 -69.1(4) 3_445 . . . ? C43 C33 C83 K7 73.0(4) . . . 3_445 ? C23 C33 C83 K7 -109.6(3) . . . 3_445 ? C43 C33 C83 K5 -124.6(4) . . . . ? C23 C33 C83 K5 52.8(5) . . . . ? K7 C33 C83 K5 162.3(4) 3_445 . . . ? C173 N23 C103 C113 -0.4(5) . . . . ? K5 N23 C103 C113 -132.1(3) . . . . ? K6 N23 C103 C113 94.3(3) . . . . ? K8 N23 C103 C113 -74.0(3) 3_445 . . . ? C173 N23 C103 P3 -180.0(3) . . . . ? K5 N23 C103 P3 48.3(4) . . . . ? K6 N23 C103 P3 -85.2(2) . . . . ? K8 N23 C103 P3 106.5(2) 3_445 . . . ? C173 N23 C103 K8 73.6(3) . . . 3_445 ? K5 N23 C103 K8 -58.2(3) . . . 3_445 ? K6 N23 C103 K8 168.29(12) . . . 3_445 ? C173 N23 C103 K6 -94.7(3) . . . . ? K5 N23 C103 K6 133.5(3) . . . . ? K8 N23 C103 K6 -168.29(12) 3_445 . . . ? C13 P3 C103 N23 -70.7(3) . . . . ? C193 P3 C103 N23 50.3(3) . . . . ? C3 P3 C103 N23 167.1(3) . . . . ? C13 P3 C103 C113 109.8(4) . . . . ? C193 P3 C103 C113 -129.2(4) . . . . ? C3 P3 C103 C113 -12.4(4) . . . . ? C13 P3 C103 K8 19.3(2) . . . 3_445 ? C193 P3 C103 K8 140.29(17) . . . 3_445 ? C3 P3 C103 K8 -102.9(2) . . . 3_445 ? C13 P3 C103 K6 -126.56(16) . . . . ? C193 P3 C103 K6 -5.55(19) . . . . ? C3 P3 C103 K6 111.25(18) . . . . ? N23 C103 C113 C123 1.1(5) . . . . ? P3 C103 C113 C123 -179.4(3) . . . . ? K8 C103 C113 C123 -75.2(3) 3_445 . . . ? K6 C103 C113 C123 59.3(3) . . . . ? N23 C103 C113 C183 179.6(4) . . . . ? P3 C103 C113 C183 -0.9(7) . . . . ? K8 C103 C113 C183 103.4(5) 3_445 . . . ? K6 C103 C113 C183 -122.1(4) . . . . ? N23 C103 C113 K8 76.2(3) . . . 3_445 ? P3 C103 C113 K8 -104.3(3) . . . 3_445 ? K6 C103 C113 K8 134.51(16) . . . 3_445 ? C103 C113 C123 C133 177.5(5) . . . . ? C183 C113 C123 C133 -1.2(8) . . . . ? K8 C113 C123 C133 106.1(5) 3_445 . . . ? C103 C113 C123 C173 -1.3(4) . . . . ? C183 C113 C123 C173 -179.9(4) . . . . ? K8 C113 C123 C173 -72.6(3) 3_445 . . . ? C103 C113 C123 K8 71.4(3) . . . 3_445 ? C183 C113 C123 K8 -107.3(4) . . . 3_445 ? C173 C123 C133 C143 -2.4(7) . . . . ? C113 C123 C133 C143 179.0(5) . . . . ? K8 C123 C133 C143 -91.9(5) 3_445 . . . ? C123 C133 C143 C153 0.1(8) . . . . ? C133 C143 C153 C163 1.0(9) . . . . ? C143 C153 C163 C173 0.2(8) . . . . ? C103 N23 C173 C163 178.0(4) . . . . ? K5 N23 C173 C163 -39.4(5) . . . . ? K6 N23 C173 C163 75.6(4) . . . . ? K8 N23 C173 C163 -113.8(4) 3_445 . . . ? C103 N23 C173 C123 -0.5(4) . . . . ? K5 N23 C173 C123 142.2(3) . . . . ? K6 N23 C173 C123 -102.8(3) . . . . ? K8 N23 C173 C123 67.7(3) 3_445 . . . ? C103 N23 C173 K6 102.4(3) . . . . ? K5 N23 C173 K6 -115.0(2) . . . . ? K8 N23 C173 K6 170.56(12) 3_445 . . . ? C103 N23 C173 K8 -68.2(2) . . . 3_445 ? K5 N23 C173 K8 74.44(16) . . . 3_445 ? K6 N23 C173 K8 -170.56(12) . . . 3_445 ? C103 N23 C173 K5 -142.6(4) . . . . ? K6 N23 C173 K5 115.0(2) . . . . ? K8 N23 C173 K5 -74.44(16) 3_445 . . . ? C153 C163 C173 N23 179.2(4) . . . . ? C153 C163 C173 C123 -2.5(7) . . . . ? C153 C163 C173 K6 -121.0(4) . . . . ? C153 C163 C173 K8 85.9(5) . . . 3_445 ? C153 C163 C173 K5 150.7(4) . . . . ? C133 C123 C173 N23 -177.8(4) . . . . ? C113 C123 C173 N23 1.2(5) . . . . ? K8 C123 C173 N23 -68.1(3) 3_445 . . . ? C133 C123 C173 C163 3.6(6) . . . . ? C113 C123 C173 C163 -177.4(4) . . . . ? K8 C123 C173 C163 113.4(4) 3_445 . . . ? C133 C123 C173 K6 114.6(4) . . . . ? C113 C123 C173 K6 -66.5(4) . . . . ? K8 C123 C173 K6 -135.69(17) 3_445 . . . ? C133 C123 C173 K8 -109.7(4) . . . 3_445 ? C113 C123 C173 K8 69.2(3) . . . 3_445 ? C133 C123 C173 K5 -128.7(4) . . . . ? C113 C123 C173 K5 50.3(6) . . . . ? K8 C123 C173 K5 -18.9(4) 3_445 . . . ? C263 N33 C193 C203 0.9(5) . . . . ? K6 N33 C193 C203 97.8(4) . . . . ? C263 N33 C193 P3 -178.8(3) . . . . ? K6 N33 C193 P3 -81.9(3) . . . . ? C263 N33 C193 K6 -96.9(3) . . . . ? C13 P3 C193 N33 176.6(3) . . . . ? C103 P3 C193 N33 55.5(3) . . . . ? C3 P3 C193 N33 -62.6(3) . . . . ? C13 P3 C193 C203 -3.0(5) . . . . ? C103 P3 C193 C203 -124.1(4) . . . . ? C3 P3 C193 C203 117.8(4) . . . . ? C13 P3 C193 K6 126.52(16) . . . . ? C103 P3 C193 K6 5.45(19) . . . . ? C3 P3 C193 K6 -112.69(18) . . . . ? N33 C193 C203 C213 -0.7(5) . . . . ? P3 C193 C203 C213 178.9(3) . . . . ? K6 C193 C203 C213 53.7(4) . . . . ? N33 C193 C203 C273 -179.0(5) . . . . ? P3 C193 C203 C273 0.6(8) . . . . ? K6 C193 C203 C273 -124.6(5) . . . . ? C193 C203 C213 C263 0.2(5) . . . . ? C273 C203 C213 C263 178.6(4) . . . . ? C193 C203 C213 C223 -178.0(5) . . . . ? C273 C203 C213 C223 0.5(8) . . . . ? C203 C213 C223 C233 176.9(5) . . . . ? C263 C213 C223 C233 -1.0(7) . . . . ? C213 C223 C233 C243 0.1(7) . . . . ? C213 C223 C233 K7 -76.8(4) . . . . ? C223 C233 C243 C253 0.8(7) . . . . ? K7 C233 C243 C253 91.8(4) . . . . ? C223 C233 C243 K7 -91.0(4) . . . . ? C233 C243 C253 C263 -0.8(7) . . . . ? K7 C243 C253 C263 81.8(4) . . . . ? C233 C243 C253 K6 -78.5(6) . . . . ? K7 C243 C253 K6 4.1(4) . . . . ? C193 N33 C263 C253 176.9(4) . . . . ? K6 N33 C263 C253 68.4(4) . . . . ? C193 N33 C263 C213 -0.8(4) . . . . ? K6 N33 C263 C213 -109.2(3) . . . . ? C193 N33 C263 K6 108.5(3) . . . . ? C243 C253 C263 N33 -177.6(4) . . . . ? K6 C253 C263 N33 -54.7(4) . . . . ? C243 C253 C263 C213 -0.1(6) . . . . ? K6 C253 C263 C213 122.8(4) . . . . ? C243 C253 C263 K6 -122.9(4) . . . . ? C203 C213 C263 N33 0.4(5) . . . . ? C223 C213 C263 N33 178.8(4) . . . . ? C203 C213 C263 C253 -177.4(4) . . . . ? C223 C213 C263 C253 1.0(6) . . . . ? C203 C213 C263 K6 -67.2(4) . . . . ? C223 C213 C263 K6 111.2(4) . . . . ? C84 N14 C14 C24 0.4(5) . . . . ? K7 N14 C14 C24 126.7(3) . . . . ? K6 N14 C14 C24 -127.4(3) . . . . ? C84 N14 C14 P4 -168.4(3) . . . . ? K7 N14 C14 P4 -42.0(4) . . . . ? K6 N14 C14 P4 63.9(3) . . . . ? C104 P4 C14 N14 -26.2(4) . . . . ? C194 P4 C14 N14 93.7(3) . . . . ? C4 P4 C14 N14 -147.5(3) . . . . ? C104 P4 C14 C24 166.7(4) . . . . ? C194 P4 C14 C24 -73.3(4) . . . . ? C4 P4 C14 C24 45.5(4) . . . . ? N14 C14 C24 C34 -1.1(5) . . . . ? P4 C14 C24 C34 166.3(3) . . . . ? N14 C14 C24 C94 -177.0(4) . . . . ? P4 C14 C24 C94 -9.6(7) . . . . ? C14 C24 C34 C44 -176.0(5) . . . . ? C94 C24 C34 C44 0.1(8) . . . . ? C14 C24 C34 C84 1.4(5) . . . . ? C94 C24 C34 C84 177.5(4) . . . . ? C14 C24 C34 K5 85.7(4) . . . . ? C94 C24 C34 K5 -98.2(5) . . . . ? C24 C34 C44 C54 178.4(5) . . . . ? C84 C34 C44 C54 1.2(6) . . . . ? K5 C34 C44 C54 -65.9(4) . . . . ? C24 C34 C44 K5 -115.8(5) . . . . ? C84 C34 C44 K5 67.1(4) . . . . ? C34 C44 C54 C64 0.2(7) . . . . ? K5 C44 C54 C64 -66.9(4) . . . . ? C34 C44 C54 K5 67.0(4) . . . . ? C44 C54 C64 C74 -0.6(8) . . . . ? K5 C54 C64 C74 -69.1(5) . . . . ? C44 C54 C64 K5 68.4(4) . . . . ? C54 C64 C74 C84 -0.3(7) . . . . ? K5 C64 C74 C84 -68.6(4) . . . . ? C54 C64 C74 K5 68.3(5) . . . . ? C14 N14 C84 C74 179.2(5) . . . . ? K7 N14 C84 C74 42.0(5) . . . . ? K6 N14 C84 C74 -58.6(6) . . . . ? C14 N14 C84 C34 0.6(5) . . . . ? K7 N14 C84 C34 -136.6(3) . . . . ? K6 N14 C84 C34 122.8(3) . . . . ? C14 N14 C84 K5 -86.1(3) . . . . ? K7 N14 C84 K5 136.66(18) . . . . ? K6 N14 C84 K5 36.1(4) . . . . ? C14 N14 C84 K7 137.2(4) . . . . ? K6 N14 C84 K7 -100.6(2) . . . . ? C64 C74 C84 N14 -176.8(4) . . . . ? K5 C74 C84 N14 116.5(5) . . . . ? C64 C74 C84 C34 1.7(7) . . . . ? K5 C74 C84 C34 -64.9(4) . . . . ? C64 C74 C84 K5 66.7(4) . . . . ? C64 C74 C84 K7 -146.3(4) . . . . ? K5 C74 C84 K7 147.00(12) . . . . ? C24 C34 C84 N14 -1.3(5) . . . . ? C44 C34 C84 N14 176.6(4) . . . . ? K5 C34 C84 N14 -116.9(3) . . . . ? C24 C34 C84 C74 180.0(4) . . . . ? C44 C34 C84 C74 -2.2(6) . . . . ? K5 C34 C84 C74 64.4(4) . . . . ? C24 C34 C84 K5 115.6(3) . . . . ? C44 C34 C84 K5 -66.5(4) . . . . ? C24 C34 C84 K7 -53.3(5) . . . . ? C44 C34 C84 K7 124.6(4) . . . . ? K5 C34 C84 K7 -168.9(4) . . . . ? C174 N24 C104 C114 -0.9(4) . . . . ? K8 N24 C104 C114 -105.8(3) . . . . ? K7 N24 C104 C114 123.6(3) . . . . ? K6 N24 C104 C114 68.7(3) . . . . ? C174 N24 C104 P4 -176.8(3) . . . . ? K8 N24 C104 P4 78.3(3) . . . . ? K7 N24 C104 P4 -52.3(4) . . . . ? K6 N24 C104 P4 -107.2(2) . . . . ? C174 N24 C104 K6 -69.6(3) . . . . ? K8 N24 C104 K6 -174.57(13) . . . . ? K7 N24 C104 K6 54.8(3) . . . . ? C174 N24 C104 K8 105.0(3) . . . . ? K7 N24 C104 K8 -130.6(3) . . . . ? K6 N24 C104 K8 174.57(13) . . . . ? C14 P4 C104 N24 78.5(3) . . . . ? C194 P4 C104 N24 -41.9(3) . . . . ? C4 P4 C104 N24 -159.7(3) . . . . ? C14 P4 C104 C114 -96.5(4) . . . . ? C194 P4 C104 C114 143.1(4) . . . . ? C4 P4 C104 C114 25.2(5) . . . . ? C14 P4 C104 K6 -18.9(2) . . . . ? C194 P4 C104 K6 -139.37(17) . . . . ? C4 P4 C104 K6 102.8(2) . . . . ? C14 P4 C104 K8 125.98(16) . . . . ? C194 P4 C104 K8 5.6(2) . . . . ? C4 P4 C104 K8 -112.28(19) . . . . ? N24 C104 C114 C124 -0.1(5) . . . . ? P4 C104 C114 C124 174.9(3) . . . . ? K6 C104 C114 C124 81.0(3) . . . . ? K8 C104 C114 C124 -53.9(4) . . . . ? N24 C104 C114 C184 179.1(4) . . . . ? P4 C104 C114 C184 -5.9(7) . . . . ? K6 C104 C114 C184 -99.8(5) . . . . ? K8 C104 C114 C184 125.4(4) . . . . ? N24 C104 C114 K6 -81.1(3) . . . . ? P4 C104 C114 K6 93.9(3) . . . . ? K8 C104 C114 K6 -134.87(18) . . . . ? C104 C114 C124 C134 -176.6(5) . . . . ? C184 C114 C124 C134 4.1(8) . . . . ? K6 C114 C124 C134 -95.4(5) . . . . ? C104 C114 C124 C174 1.1(4) . . . . ? C184 C114 C124 C174 -178.2(4) . . . . ? K6 C114 C124 C174 82.2(3) . . . . ? C104 C114 C124 K6 -81.2(3) . . . . ? C184 C114 C124 K6 99.5(4) . . . . ? C114 C124 C134 C144 -179.3(5) . . . . ? C174 C124 C134 C144 3.2(6) . . . . ? K6 C124 C134 C144 101.3(4) . . . . ? C124 C134 C144 C154 0.7(7) . . . . ? C134 C144 C154 C164 -2.9(7) . . . . ? C144 C154 C164 C174 0.8(6) . . . . ? C104 N24 C174 C164 -176.7(4) . . . . ? K8 N24 C174 C164 -63.9(4) . . . . ? K7 N24 C174 C164 49.1(5) . . . . ? K6 N24 C174 C164 122.1(4) . . . . ? C104 N24 C174 C124 1.6(4) . . . . ? K8 N24 C174 C124 114.3(3) . . . . ? K7 N24 C174 C124 -132.7(3) . . . . ? K6 N24 C174 C124 -59.7(3) . . . . ? C104 N24 C174 K8 -112.7(3) . . . . ? K7 N24 C174 K8 113.0(2) . . . . ? K6 N24 C174 K8 -174.01(12) . . . . ? C104 N24 C174 K6 61.3(2) . . . . ? K8 N24 C174 K6 174.01(12) . . . . ? K7 N24 C174 K6 -72.95(14) . . . . ? C104 N24 C174 K7 134.2(3) . . . . ? K8 N24 C174 K7 -113.0(2) . . . . ? K6 N24 C174 K7 72.95(14) . . . . ? C154 C164 C174 N24 -178.7(4) . . . . ? C154 C164 C174 C124 3.2(6) . . . . ? C154 C164 C174 K8 132.8(4) . . . . ? C154 C164 C174 K6 -76.8(5) . . . . ? C154 C164 C174 K7 -143.5(4) . . . . ? C134 C124 C174 N24 176.4(4) . . . . ? C114 C124 C174 N24 -1.7(5) . . . . ? K6 C124 C174 N24 67.4(3) . . . . ? C134 C124 C174 C164 -5.2(6) . . . . ? C114 C124 C174 C164 176.7(4) . . . . ? K6 C124 C174 C164 -114.3(4) . . . . ? C134 C124 C174 K8 -120.9(4) . . . . ? C114 C124 C174 K8 61.0(4) . . . . ? K6 C124 C174 K8 130.1(2) . . . . ? C134 C124 C174 K6 109.0(4) . . . . ? C114 C124 C174 K6 -69.1(3) . . . . ? C134 C124 C174 K7 122.7(4) . . . . ? C114 C124 C174 K7 -55.4(5) . . . . ? K6 C124 C174 K7 13.7(4) . . . . ? C264 N34 C194 C204 0.9(5) . . . . ? K8 N34 C194 C204 -94.9(4) . . . . ? C264 N34 C194 P4 -178.4(3) . . . . ? K8 N34 C194 P4 85.8(3) . . . . ? C264 N34 C194 K8 95.8(3) . . . . ? C14 P4 C194 N34 178.7(3) . . . . ? C104 P4 C194 N34 -61.1(3) . . . . ? C4 P4 C194 N34 58.1(4) . . . . ? C14 P4 C194 C204 -0.5(5) . . . . ? C104 P4 C194 C204 119.7(4) . . . . ? C4 P4 C194 C204 -121.1(4) . . . . ? C14 P4 C194 K8 -126.06(16) . . . . ? C104 P4 C194 K8 -5.8(2) . . . . ? C4 P4 C194 K8 113.4(2) . . . . ? N34 C194 C204 C214 -0.9(5) . . . . ? P4 C194 C204 C214 178.3(3) . . . . ? K8 C194 C204 C214 -58.8(4) . . . . ? N34 C194 C204 C274 -179.2(4) . . . . ? P4 C194 C204 C274 0.0(7) . . . . ? K8 C194 C204 C274 122.9(5) . . . . ? C194 C204 C214 C264 0.5(5) . . . . ? C274 C204 C214 C264 179.0(4) . . . . ? C194 C204 C214 C224 -178.1(5) . . . . ? C274 C204 C214 C224 0.4(8) . . . . ? C264 C214 C224 C234 -0.4(7) . . . . ? C204 C214 C224 C234 178.0(5) . . . . ? C214 C224 C234 C244 2.0(8) . . . . ? C214 C224 C234 K5 77.1(4) . . . 3 ? C224 C234 C244 C254 -2.1(9) . . . . ? K5 C234 C244 C254 -84.8(5) 3 . . . ? C224 C234 C244 K5 82.7(5) . . . 3 ? C234 C244 C254 C264 0.5(8) . . . . ? K5 C244 C254 C264 -77.3(4) 3 . . . ? C194 N34 C264 C214 -0.5(5) . . . . ? K8 N34 C264 C214 103.0(3) . . . . ? C194 N34 C264 C254 179.4(4) . . . . ? K8 N34 C264 C254 -77.1(5) . . . . ? C194 N34 C264 K8 -103.5(3) . . . . ? C224 C214 C264 N34 178.8(4) . . . . ? C204 C214 C264 N34 0.0(5) . . . . ? C224 C214 C264 C254 -1.1(7) . . . . ? C204 C214 C264 C254 -179.9(4) . . . . ? C224 C214 C264 K8 -114.3(4) . . . . ? C204 C214 C264 K8 66.9(4) . . . . ? C244 C254 C264 N34 -178.8(4) . . . . ? C244 C254 C264 C214 1.1(7) . . . . ? C244 C254 C264 K8 121.4(4) . . . . ?