#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:34:34 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257388 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557837.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_1557837 loop_ _publ_author_name 'Weetman, Catherine' 'Porzelt, Amelie' 'Bag, Prasenjit' 'Hanusch, Franziska' 'Inoue, Shigeyoshi' _publ_section_title ; Dialumenes -- aryl vs. silyl stabilisation for small molecule activation and catalysis ; _journal_issue 18 _journal_name_full 'Chemical Science' _journal_page_first 4817 _journal_page_last 4827 _journal_paper_doi 10.1039/D0SC01561J _journal_volume 11 _journal_year 2020 _chemical_compound_source 'see text' _chemical_formula_sum 'C58 H100 Al2 N4 O1.79' _chemical_formula_weight 936.20 _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_update_record ; 2020-03-09 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.190(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 36.035(2) _cell_length_b 15.3951(8) _cell_length_c 21.8876(12) _cell_measurement_reflns_used 9831 _cell_measurement_temperature 103 _cell_measurement_theta_max 25.3385 _cell_measurement_theta_min 2.3319 _cell_volume 11771.9(11) _computing_cell_refinement 'SAINT (Bruker, 2017)' _computing_data_collection 'APEX III Control Software (Bruker, 2016)' _computing_data_reduction 'SAINT (Bruker, 2017)' _computing_molecular_graphics 'PLATON (Spek, 2011)' _computing_publication_material 'PLATON (Spek, 2011), enCIFer (Allen, 2014)' _computing_structure_refinement 'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 103 _diffrn_detector ' CMOS plate ' _diffrn_detector_area_resol_mean 16 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Bruker Photon CMOS ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_radiation_monochromator 'Helios optic' _diffrn_radiation_probe x-ray _diffrn_radiation_source 'TXS rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_unetI/netI 0.0316 _diffrn_reflns_limit_h_max 43 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 85121 _diffrn_reflns_reduction_process ; ; _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 25.36 _diffrn_reflns_theta_min 2.19 _exptl_absorpt_coefficient_mu 0.090 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.7096 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_crystal_colour 'clear red' _exptl_crystal_density_diffrn 1.056 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description fragment _exptl_crystal_F_000 4131 _exptl_crystal_size_max 0.311 _exptl_crystal_size_mid 0.173 _exptl_crystal_size_min 0.136 _refine_diff_density_max 0.659 _refine_diff_density_min -0.596 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 766 _refine_ls_number_reflns 10794 _refine_ls_number_restraints 516 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0845 _refine_ls_R_factor_gt 0.0582 _refine_ls_shift/su_max 0.067 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0689P)^2^+20.2325P] WHERE P=(FO^2^+2FC^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1440 _refine_ls_wR_factor_ref 0.1602 _reflns_number_gt 7965 _reflns_number_total 10794 _reflns_threshold_expression I>2\s(I) _cod_data_source_file d0sc01561j2.cif _cod_data_source_block weeca17_0ma _cod_depositor_comments ;Adding full bibliography for 1557836--1557841.cif. Adding full bibliography for 1557836--1557841.cif. ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1557837 _shelx_res_file ; TITL WeeCa17_0ma_a.res in C2/c WeeCa17_0ma.res created by SHELXL-2016/6 at 20:00:25 on 17-Dec-2019 CELL 0.71073 36.0347 15.3951 21.8876 90.000 104.190 90.000 ZERR 8.00 0.0022 0.0008 0.0012 0.000 0.003 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N O AL UNIT 464 800 32 14.3556 16 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -170.370 SIZE 0.136 0.173 0.311 ACTA L.S. 4 FMAP 2 PLAN 5 0 0.00 HTAB BOND $H CONF OMIT -2 0 2 ! affected by beamstop WGHT 0.068900 20.232510 FVAR 0.12671 0.19885 0.41455 0.21573 0.73457 Part 1 21.000 SIMU 0.005 Al1D Al2D O1D O2D Al1A Al2A O3A RIGU 0.01 Al1D Al2D O1D O2D Al1A Al2A O3A AL1A 5 0.621382 0.271088 0.488283 21.00000 0.02563 0.02073 = 0.03653 0.00076 0.01206 0.00586 AL2A 5 0.616141 0.235126 0.590991 21.00000 0.03208 0.01951 = 0.03536 0.00070 0.02139 -0.00020 O3A 4 0.591211 0.253472 0.518209 21.00000 0.02931 0.02141 = 0.03750 0.00064 0.01589 0.00125 Part 2 -21.000 AL1D 5 0.626232 0.275710 0.487451 -21.00000 0.03376 0.01909 = 0.03827 0.00075 0.01865 -0.00040 AL2D 5 0.623424 0.234625 0.594707 -21.00000 0.02265 0.01840 = 0.03782 -0.00106 0.01129 0.00139 O1D 4 0.586345 0.250716 0.524282 -21.00000 0.02761 0.02379 = 0.03920 0.00111 0.01777 0.00024 O2D 4 0.659964 0.258885 0.558390 -21.00000 0.03174 0.02584 = 0.04010 0.00049 0.01411 0.00183 Part 0 N1 3 0.607466 0.107303 0.405610 11.00000 0.03384 0.02934 = 0.03464 -0.00447 0.00721 0.00433 N2 3 0.658196 0.171519 0.392874 11.00000 0.03998 0.02660 = 0.02985 0.00231 0.01422 0.00811 N4 3 0.648625 0.348732 0.709424 11.00000 0.03240 0.02963 = 0.04142 -0.00723 0.01953 -0.00459 N5 3 0.599394 0.408432 0.647825 11.00000 0.03243 0.02302 = 0.04712 -0.00706 0.02051 -0.00425 C1 1 0.575079 0.706215 0.421323 11.00000 0.04208 0.02502 = 0.09240 -0.00062 0.02019 0.00318 AFIX 137 H1A 2 0.571370 0.767037 0.408015 11.00000 -1.50000 H1B 2 0.593797 0.702943 0.462146 11.00000 -1.50000 H1C 2 0.550656 0.681728 0.425195 11.00000 -1.50000 AFIX 0 C2 1 0.589770 0.654611 0.372334 11.00000 0.03981 0.02654 = 0.07510 0.01336 0.02490 0.00512 AFIX 13 H2 2 0.614316 0.682312 0.369096 11.00000 -1.20000 AFIX 0 C3 1 0.599307 0.561899 0.395793 11.00000 0.03169 0.02430 = 0.05016 0.00637 0.02100 0.00517 C4 1 0.573910 0.493362 0.378718 11.00000 0.02882 0.03119 = 0.04594 0.00524 0.01466 0.00429 AFIX 43 H4 2 0.549783 0.503612 0.350302 11.00000 -1.20000 AFIX 0 C5 1 0.582912 0.409760 0.402227 11.00000 0.03302 0.02359 = 0.03927 0.00024 0.01842 0.00214 C6 1 0.618551 0.391009 0.444071 11.00000 0.03366 0.02163 = 0.03675 0.00127 0.01935 0.00309 C7 1 0.618411 0.117318 0.631879 11.00000 0.03292 0.02062 = 0.02990 -0.00264 0.00988 0.00023 C8 1 0.647609 0.054502 0.638544 11.00000 0.03241 0.02434 = 0.03413 -0.00049 0.01116 0.00189 C9 1 0.640013 -0.032907 0.646999 11.00000 0.03474 0.02157 = 0.04836 -0.00084 0.01213 0.00696 AFIX 43 H9 2 0.660196 -0.073886 0.651227 11.00000 -1.20000 AFIX 0 C10 1 0.604007 -0.061995 0.649440 11.00000 0.03589 0.02005 = 0.05174 0.00018 0.00877 0.00030 C11D 1 0.595929 -0.158977 0.652987 11.00000 0.04251 0.01967 = 0.08694 0.00390 0.01696 0.00046 AFIX 13 H11D 2 0.621184 -0.189433 0.665066 11.00000 -1.20000 AFIX 0 C12D 1 0.574778 -0.192981 0.588277 11.00000 0.06685 0.02713 = 0.09241 -0.01721 0.02657 -0.00978 AFIX 137 H12A 2 0.549931 -0.163839 0.574820 11.00000 -1.50000 H12B 2 0.570822 -0.255737 0.590733 11.00000 -1.50000 H12C 2 0.590007 -0.181189 0.557747 11.00000 -1.50000 AFIX 0 C13D 1 0.574269 -0.181235 0.702286 11.00000 0.06480 0.02639 = 0.08765 0.01147 0.01583 -0.00714 AFIX 137 H13A 2 0.549115 -0.153074 0.691396 11.00000 -1.50000 H13B 2 0.588757 -0.160675 0.743642 11.00000 -1.50000 H13C 2 0.570948 -0.244327 0.703651 11.00000 -1.50000 AFIX 0 C14 1 0.634301 0.544355 0.436732 11.00000 0.03229 0.02304 = 0.04773 -0.00004 0.01819 -0.00173 AFIX 43 H14 2 0.652048 0.590525 0.449072 11.00000 -1.20000 AFIX 0 C15 1 0.644555 0.460975 0.460697 11.00000 0.03037 0.02643 = 0.04267 0.00169 0.01898 0.00404 C16 1 0.683634 0.448173 0.505775 11.00000 0.03102 0.03493 = 0.05678 0.00802 0.01322 -0.00002 AFIX 13 H16 2 0.689114 0.384420 0.508310 11.00000 -1.20000 AFIX 0 C17 1 0.715659 0.492510 0.482822 11.00000 0.02773 0.10057 = 0.08838 0.03853 0.01680 0.00271 AFIX 137 H17A 2 0.715938 0.470326 0.440969 11.00000 -1.50000 H17B 2 0.740314 0.480267 0.512316 11.00000 -1.50000 H17C 2 0.711267 0.555375 0.480457 11.00000 -1.50000 AFIX 0 C18 1 0.683671 0.478912 0.571014 11.00000 0.04976 0.04781 = 0.05530 0.00992 0.00209 -0.00830 AFIX 137 H18A 2 0.676854 0.540632 0.569605 11.00000 -1.50000 H18B 2 0.709219 0.470785 0.598907 11.00000 -1.50000 H18C 2 0.664962 0.445351 0.587039 11.00000 -1.50000 AFIX 0 C19 1 0.562294 0.661148 0.307772 11.00000 0.07971 0.04322 = 0.07069 0.02584 0.02369 0.02219 AFIX 137 H19A 2 0.560098 0.721948 0.294093 11.00000 -1.50000 H19B 2 0.537076 0.639498 0.309952 11.00000 -1.50000 H19C 2 0.571957 0.626223 0.277564 11.00000 -1.50000 AFIX 0 Part 3 31.000 SIMU 0.005 C20D > C22D C20A > C22A RIGU 0.01 C20D > C22D C20A > C22A SAME 0.001 C20D > C22D C20A > C22A C20A 1 0.555439 0.338854 0.380857 31.00000 0.03589 0.02842 = 0.04738 0.00393 0.01459 -0.00206 AFIX 13 H20A 2 0.564651 0.289446 0.410333 31.00000 -1.20000 AFIX 0 C21A 1 0.514551 0.356398 0.385143 31.00000 0.04133 0.03854 = 0.06330 -0.00501 0.01370 -0.00464 AFIX 137 H21A 2 0.503401 0.402555 0.355464 31.00000 -1.50000 H21B 2 0.514658 0.374579 0.428095 31.00000 -1.50000 H21C 2 0.499290 0.303347 0.374627 31.00000 -1.50000 AFIX 0 C22A 1 0.556313 0.305358 0.315331 31.00000 0.05213 0.04106 = 0.04634 -0.00449 0.01162 -0.00718 AFIX 137 H22A 2 0.538002 0.257550 0.303494 31.00000 -1.50000 H22B 2 0.582112 0.284562 0.315992 31.00000 -1.50000 H22C 2 0.549383 0.352533 0.284580 31.00000 -1.50000 AFIX 0 Part 4 -31.000 C20D 1 0.551503 0.337634 0.381970 -31.00000 0.03491 0.02648 = 0.04723 0.00248 0.01379 -0.00410 AFIX 13 H20D 2 0.563822 0.279877 0.394045 -31.00000 -1.20000 AFIX 0 C21D 1 0.519908 0.349367 0.416469 -31.00000 0.02775 0.03387 = 0.05798 0.00807 0.00974 -0.00070 AFIX 137 H21D 2 0.508484 0.407141 0.407283 -31.00000 -1.50000 H21E 2 0.530720 0.343579 0.461946 -31.00000 -1.50000 H21F 2 0.500194 0.304931 0.402372 -31.00000 -1.50000 AFIX 0 C22D 1 0.535183 0.338440 0.310435 -31.00000 0.05738 0.04250 = 0.05665 0.00019 0.00994 -0.01234 AFIX 137 H22D 2 0.556170 0.334001 0.289362 -31.00000 -1.50000 H22E 2 0.521170 0.392737 0.298003 -31.00000 -1.50000 H22F 2 0.517766 0.289097 0.298172 -31.00000 -1.50000 AFIX 0 Part 0 C23 1 0.630057 0.177595 0.424226 11.00000 0.03324 0.02203 = 0.03067 0.00354 0.00899 0.00706 C24 1 0.574548 0.087192 0.433000 11.00000 0.03615 0.02791 = 0.05142 -0.00498 0.01391 -0.00060 AFIX 13 H24 2 0.573102 0.135395 0.462953 11.00000 -1.20000 AFIX 0 C25 1 0.536643 0.087142 0.383573 11.00000 0.03905 0.03695 = 0.07736 -0.00097 0.00443 -0.00261 AFIX 137 H25A 2 0.534930 0.139253 0.357313 11.00000 -1.50000 H25B 2 0.515505 0.086837 0.404476 11.00000 -1.50000 H25C 2 0.535061 0.035304 0.357071 11.00000 -1.50000 AFIX 0 C26 1 0.581335 0.003937 0.471894 11.00000 0.05306 0.03564 = 0.04642 -0.00496 0.01503 -0.00123 AFIX 137 H26A 2 0.581485 -0.045785 0.443998 11.00000 -1.50000 H26B 2 0.560844 -0.003459 0.493756 11.00000 -1.50000 H26C 2 0.606039 0.007550 0.502925 11.00000 -1.50000 AFIX 0 C27 1 0.621125 0.058352 0.361773 11.00000 0.04951 0.03816 = 0.03469 -0.01274 0.00791 0.00467 C28 1 0.602153 -0.021691 0.329171 11.00000 0.06709 0.06704 = 0.07495 -0.04266 0.01906 -0.01049 AFIX 137 H28A 2 0.575970 -0.007621 0.305944 11.00000 -1.50000 H28B 2 0.601467 -0.066665 0.360562 11.00000 -1.50000 H28C 2 0.616642 -0.043014 0.299735 11.00000 -1.50000 AFIX 0 C29 1 0.653095 0.098456 0.354327 11.00000 0.04998 0.04011 = 0.03116 -0.00606 0.01331 0.00833 C30 1 0.678878 0.071579 0.313249 11.00000 0.07446 0.06383 = 0.05420 -0.01910 0.03464 0.00311 AFIX 137 H30A 2 0.666046 0.027311 0.283255 11.00000 -1.50000 H30B 2 0.702684 0.047665 0.339530 11.00000 -1.50000 H30C 2 0.684740 0.122209 0.290139 11.00000 -1.50000 AFIX 0 C31 1 0.688604 0.237987 0.400660 11.00000 0.04881 0.03130 = 0.05173 0.00114 0.03009 0.00067 AFIX 13 H31 2 0.685268 0.277205 0.435343 11.00000 -1.20000 AFIX 0 C32 1 0.728628 0.200035 0.421883 11.00000 0.04807 0.05935 = 0.05503 -0.00484 0.01273 -0.00190 AFIX 137 H32A 2 0.734068 0.164626 0.387897 11.00000 -1.50000 H32B 2 0.730280 0.163726 0.459231 11.00000 -1.50000 H32C 2 0.747351 0.247275 0.432207 11.00000 -1.50000 AFIX 0 C33 1 0.683471 0.293900 0.342659 11.00000 0.06988 0.06810 = 0.09503 0.04597 0.03531 0.00999 AFIX 137 H33A 2 0.687230 0.258539 0.307432 11.00000 -1.50000 H33B 2 0.702269 0.341141 0.350840 11.00000 -1.50000 H33C 2 0.657576 0.318375 0.331992 11.00000 -1.50000 AFIX 0 C34 1 0.621476 0.335738 0.655601 11.00000 0.02946 0.02285 = 0.04021 -0.00251 0.01833 -0.00424 Part 7 51.000 SIMU 0.005 C35D > C37D C35A > C37A RIGU 0.01 C35D > C37D C35A > C37A SAME 0.001 C35D > C37D C35A > C37A C35A 1 0.679414 0.283957 0.731818 51.00000 0.03507 0.04252 = 0.04402 -0.00338 0.01447 0.00175 AFIX 13 H35A 2 0.670841 0.230080 0.706816 51.00000 -1.20000 AFIX 0 C36A 1 0.715876 0.312795 0.713968 51.00000 0.03208 0.05470 = 0.05348 -0.00285 0.01654 0.00092 AFIX 137 H36A 2 0.710461 0.321723 0.668301 51.00000 -1.50000 H36B 2 0.735568 0.267925 0.726478 51.00000 -1.50000 H36C 2 0.725021 0.367263 0.735658 51.00000 -1.50000 AFIX 0 C37A 1 0.684470 0.258314 0.800355 51.00000 0.04838 0.07405 = 0.04348 0.00562 0.01089 0.00552 AFIX 137 H37A 2 0.659357 0.246838 0.808465 51.00000 -1.50000 H37B 2 0.697034 0.305698 0.827602 51.00000 -1.50000 H37C 2 0.700283 0.205855 0.809235 51.00000 -1.50000 AFIX 0 Part 8 -51.000 C35D 1 0.680060 0.284600 0.731240 -51.00000 0.03774 0.04760 = 0.04642 -0.00294 0.01280 0.00303 AFIX 13 H35D 2 0.677299 0.240356 0.696967 -51.00000 -1.20000 AFIX 0 C36D 1 0.719696 0.324737 0.739505 -51.00000 0.04264 0.05976 = 0.05479 -0.00757 0.01643 0.00334 AFIX 137 H36D 2 0.738798 0.278457 0.743276 -51.00000 -1.50000 H36E 2 0.725698 0.360531 0.777691 -51.00000 -1.50000 H36F 2 0.720050 0.361003 0.702854 -51.00000 -1.50000 AFIX 0 C37D 1 0.673582 0.236966 0.788481 -51.00000 0.04843 0.05505 = 0.05602 -0.00108 0.00000 -0.00054 AFIX 137 H37D 2 0.647356 0.214439 0.779094 -51.00000 -1.50000 H37E 2 0.677500 0.277108 0.824245 -51.00000 -1.50000 H37F 2 0.691709 0.188605 0.799051 -51.00000 -1.50000 AFIX 0 Part 0 C38 1 0.644230 0.429737 0.735557 11.00000 0.04004 0.03833 = 0.05174 -0.01976 0.02366 -0.01237 C39 1 0.669896 0.464725 0.794986 11.00000 0.05272 0.05849 = 0.06632 -0.03023 0.01597 -0.01022 AFIX 137 H39A 2 0.696424 0.464852 0.791133 11.00000 -1.50000 H39B 2 0.667894 0.428028 0.830624 11.00000 -1.50000 H39C 2 0.662148 0.524165 0.802050 11.00000 -1.50000 AFIX 0 C40 1 0.613117 0.466657 0.697261 11.00000 0.03689 0.02951 = 0.05803 -0.01735 0.02347 -0.00687 C41 1 0.595806 0.553168 0.705059 11.00000 0.05893 0.04103 = 0.09036 -0.03020 0.02600 0.00292 AFIX 137 H41A 2 0.602884 0.595256 0.676280 11.00000 -1.50000 H41B 2 0.605335 0.573140 0.748604 11.00000 -1.50000 H41C 2 0.567876 0.547701 0.695393 11.00000 -1.50000 AFIX 0 C42 1 0.565733 0.418226 0.593975 11.00000 0.03563 0.02643 = 0.05531 -0.00506 0.01525 0.00410 AFIX 13 H42 2 0.566450 0.368550 0.564851 11.00000 -1.20000 AFIX 0 C43 1 0.567252 0.501157 0.556392 11.00000 0.05196 0.03492 = 0.06252 0.00302 0.02727 0.01136 AFIX 137 H43A 2 0.592663 0.506884 0.548114 11.00000 -1.50000 H43B 2 0.562245 0.551452 0.580628 11.00000 -1.50000 H43C 2 0.547823 0.498357 0.516315 11.00000 -1.50000 AFIX 0 C44 1 0.528747 0.409088 0.615298 11.00000 0.03594 0.03250 = 0.07730 0.00265 0.01972 0.00263 AFIX 137 H44A 2 0.506846 0.412286 0.578572 11.00000 -1.50000 H44B 2 0.527034 0.456109 0.644664 11.00000 -1.50000 H44C 2 0.528558 0.352989 0.636379 11.00000 -1.50000 AFIX 0 C45 1 0.582018 0.087595 0.637132 11.00000 0.03145 0.02030 = 0.03393 -0.00097 0.00943 0.00247 C46 1 0.548544 0.150814 0.631431 11.00000 0.03026 0.02082 = 0.04832 -0.00155 0.01347 0.00146 AFIX 13 H46 2 0.559216 0.210874 0.632181 11.00000 -1.20000 AFIX 0 C47 1 0.518868 0.140259 0.568621 11.00000 0.03244 0.03607 = 0.04999 0.00137 0.01263 0.00602 AFIX 137 H47A 2 0.530825 0.152582 0.533882 11.00000 -1.50000 H47B 2 0.497680 0.180832 0.566899 11.00000 -1.50000 H47C 2 0.509083 0.080601 0.564837 11.00000 -1.50000 AFIX 0 C48 1 0.530023 0.143648 0.687227 11.00000 0.04380 0.03165 = 0.05175 -0.00439 0.01909 0.00541 AFIX 137 H48A 2 0.510844 0.189601 0.684275 11.00000 -1.50000 H48B 2 0.549725 0.149949 0.726741 11.00000 -1.50000 H48C 2 0.517656 0.086810 0.686345 11.00000 -1.50000 AFIX 0 C49 1 0.575456 -0.000142 0.645621 11.00000 0.03225 0.02387 = 0.04785 0.00000 0.01221 -0.00185 AFIX 43 H49 2 0.550809 -0.018214 0.648892 11.00000 -1.20000 AFIX 0 C50 1 0.687795 0.080225 0.634244 11.00000 0.03183 0.02834 = 0.05231 0.00391 0.01893 0.00485 AFIX 13 H50 2 0.688627 0.145126 0.633247 11.00000 -1.20000 AFIX 0 C51 1 0.696041 0.047757 0.572982 11.00000 0.06298 0.05056 = 0.07828 -0.00776 0.04446 0.00373 AFIX 137 H51A 2 0.676984 0.071610 0.537041 11.00000 -1.50000 H51B 2 0.694770 -0.015826 0.571748 11.00000 -1.50000 H51C 2 0.721662 0.066649 0.570838 11.00000 -1.50000 AFIX 0 C52 1 0.718557 0.050817 0.691718 11.00000 0.03291 0.05439 = 0.08669 0.02571 0.01499 -0.00060 AFIX 137 H52A 2 0.719375 -0.012792 0.693199 11.00000 -1.50000 H52B 2 0.712528 0.073146 0.730094 11.00000 -1.50000 H52C 2 0.743508 0.073225 0.688738 11.00000 -1.50000 AFIX 0 Part 5 41.000 SIMU 0.001 C53D > C58D C53A > C58A RIGU 0.01 C53D > C58D C53A > C58A SAME 0.001 C53D > C58D C53A > C58A C53A 1 0.707392 0.356425 1.185802 41.00000 0.07189 0.08489 = 0.08322 0.02168 0.00073 -0.00962 AFIX 137 H53A 2 0.725223 0.392570 1.169582 41.00000 -1.50000 H53B 2 0.721860 0.317156 1.218259 41.00000 -1.50000 H53C 2 0.690879 0.393690 1.204098 41.00000 -1.50000 AFIX 0 C54A 1 0.682462 0.302512 1.131270 41.00000 0.07020 0.08253 = 0.08287 0.02180 0.00081 -0.00772 AFIX 23 H54A 2 0.671042 0.253292 1.149356 41.00000 -1.20000 H54B 2 0.661232 0.339422 1.107748 41.00000 -1.20000 AFIX 0 C55A 1 0.704219 0.267097 1.085526 41.00000 0.06909 0.08148 = 0.08267 0.02195 0.00089 -0.00672 AFIX 23 H55A 2 0.726503 0.233568 1.109508 41.00000 -1.20000 H55B 2 0.714142 0.316510 1.065302 41.00000 -1.20000 AFIX 0 C56A 1 0.680372 0.208788 1.034040 41.00000 0.06840 0.08054 = 0.08253 0.02195 0.00128 -0.00560 AFIX 23 H56A 2 0.672108 0.156837 1.053869 41.00000 -1.20000 H56B 2 0.657101 0.240647 1.011838 41.00000 -1.20000 AFIX 0 C57A 1 0.701555 0.180654 0.987649 41.00000 0.06808 0.08026 = 0.08283 0.02179 0.00170 -0.00487 AFIX 23 H57A 2 0.724542 0.147540 1.009463 41.00000 -1.20000 H57B 2 0.710172 0.232390 0.968051 41.00000 -1.20000 AFIX 0 C58A 1 0.676512 0.123688 0.936137 41.00000 0.06849 0.08092 = 0.08407 0.02153 0.00194 -0.00380 AFIX 137 H58A 2 0.649874 0.143356 0.927766 41.00000 -1.50000 H58B 2 0.678142 0.063088 0.950254 41.00000 -1.50000 H58C 2 0.685530 0.128246 0.897501 41.00000 -1.50000 AFIX 0 Part 6 -41.000 C53D 1 0.688148 0.334604 1.177877 -41.00000 0.07599 0.08752 = 0.08288 0.02210 0.00087 -0.01271 AFIX 137 H53D 2 0.670006 0.377328 1.154334 -41.00000 -1.50000 H53E 2 0.707259 0.364205 1.210904 -41.00000 -1.50000 H53F 2 0.674354 0.291890 1.197154 -41.00000 -1.50000 AFIX 0 C54D 1 0.708397 0.287861 1.132475 -41.00000 0.07016 0.08312 = 0.08337 0.02159 0.00013 -0.00761 AFIX 23 H54D 2 0.727086 0.328300 1.121390 -41.00000 -1.20000 H54E 2 0.722862 0.237721 1.154715 -41.00000 -1.20000 AFIX 0 C55D 1 0.681442 0.255746 1.072233 -41.00000 0.06887 0.08103 = 0.08235 0.02228 0.00084 -0.00709 AFIX 23 H55D 2 0.667410 0.306078 1.049513 -41.00000 -1.20000 H55E 2 0.662383 0.216378 1.083349 -41.00000 -1.20000 AFIX 0 C56D 1 0.701348 0.207730 1.027960 -41.00000 0.06767 0.08002 = 0.08228 0.02229 0.00132 -0.00576 AFIX 23 H56D 2 0.719269 0.247993 1.014562 -41.00000 -1.20000 H56E 2 0.716540 0.159169 1.051155 -41.00000 -1.20000 AFIX 0 C57D 1 0.674130 0.173016 0.971487 -41.00000 0.06769 0.08001 = 0.08264 0.02130 0.00160 -0.00372 AFIX 23 H57D 2 0.660900 0.221845 0.945644 -41.00000 -1.20000 H57E 2 0.654557 0.137415 0.984630 -41.00000 -1.20000 AFIX 0 C58D 1 0.694607 0.117285 0.931685 -41.00000 0.06940 0.08099 = 0.08490 0.02150 0.00458 -0.00186 AFIX 137 H58D 2 0.676122 0.098215 0.893333 -41.00000 -1.50000 H58E 2 0.706006 0.066387 0.956085 -41.00000 -1.50000 H58F 2 0.714770 0.151662 0.920219 -41.00000 -1.50000 Part 0 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa17_0ma_a.res in C2/c REM R1 = 0.0582 for 7965 Fo > 4sig(Fo) and 0.0845 for all 10794 data REM 766 parameters refined using 516 restraints END WGHT 0.0689 20.2290 REM Instructions for potential hydrogen bonds HTAB C24 O3A HTAB C24 O1D HTAB C42 O3A HTAB C42 O1D REM Highest difference peak 0.659, deepest hole -0.596, 1-sigma level 0.060 Q1 1 0.7314 0.2311 0.9820 11.00000 0.05 0.66 Q2 1 0.6508 0.2670 0.5121 11.00000 0.05 0.34 Q3 1 0.6672 0.3635 1.1717 11.00000 0.05 0.31 Q4 1 0.7161 0.2166 0.4501 11.00000 0.05 0.24 Q5 1 0.7415 0.4465 0.5011 11.00000 0.05 0.24 ; _shelx_res_checksum 85736 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z 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 Al1A 0.026(3) 0.021(2) 0.037(2) 0.001(2) 0.012(2) 0.006(2) Al1D 0.0338(15) 0.0191(8) 0.0383(7) 0.0008(6) 0.0187(10) -0.0004(9) Al2A 0.032(3) 0.020(2) 0.035(2) 0.0007(18) 0.021(2) 0.000(2) Al2D 0.0226(10) 0.0184(6) 0.0378(8) -0.0011(5) 0.0113(8) 0.0014(8) O1D 0.0276(18) 0.0238(11) 0.0392(16) 0.0011(11) 0.0178(11) 0.0002(12) O2D 0.0317(11) 0.0258(11) 0.0401(12) 0.0005(8) 0.0141(9) 0.0018(8) O3A 0.029(3) 0.021(2) 0.038(2) 0.001(2) 0.016(2) 0.001(2) N1 0.0338(11) 0.0293(11) 0.0346(11) -0.0045(9) 0.0072(9) 0.0043(9) N2 0.0400(11) 0.0266(10) 0.0299(11) 0.0023(8) 0.0142(9) 0.0081(9) N4 0.0324(11) 0.0296(11) 0.0414(12) -0.0072(9) 0.0195(9) -0.0046(8) N5 0.0324(10) 0.0230(10) 0.0471(12) -0.0071(9) 0.0205(9) -0.0043(8) C1 0.0421(15) 0.0250(14) 0.092(2) -0.0006(14) 0.0202(16) 0.0032(11) C2 0.0398(14) 0.0265(13) 0.075(2) 0.0134(13) 0.0249(14) 0.0051(11) C3 0.0317(12) 0.0243(12) 0.0502(15) 0.0064(11) 0.0210(12) 0.0052(10) C4 0.0288(12) 0.0312(13) 0.0459(15) 0.0052(11) 0.0147(11) 0.0043(10) C5 0.0330(12) 0.0236(12) 0.0393(13) 0.0002(10) 0.0184(11) 0.0021(10) C6 0.0337(12) 0.0216(11) 0.0367(13) 0.0013(9) 0.0193(11) 0.0031(9) C7 0.0329(12) 0.0206(11) 0.0299(12) -0.0026(9) 0.0099(10) 0.0002(9) C8 0.0324(12) 0.0243(12) 0.0341(13) -0.0005(10) 0.0112(10) 0.0019(10) C9 0.0347(13) 0.0216(12) 0.0484(15) -0.0008(10) 0.0121(11) 0.0070(10) C10 0.0359(13) 0.0200(12) 0.0517(16) 0.0002(11) 0.0088(12) 0.0003(10) C11D 0.0425(15) 0.0197(13) 0.087(2) 0.0039(13) 0.0170(15) 0.0005(11) C12D 0.067(2) 0.0271(15) 0.092(3) -0.0172(15) 0.0266(19) -0.0098(14) C13D 0.065(2) 0.0264(15) 0.088(2) 0.0115(15) 0.0158(18) -0.0071(13) C14 0.0323(13) 0.0230(12) 0.0477(15) 0.0000(10) 0.0182(11) -0.0017(10) C15 0.0304(12) 0.0264(12) 0.0427(14) 0.0017(10) 0.0190(11) 0.0040(10) C16 0.0310(13) 0.0349(14) 0.0568(17) 0.0080(12) 0.0132(12) 0.0000(11) C17 0.0277(14) 0.101(3) 0.088(3) 0.039(2) 0.0168(16) 0.0027(16) C18 0.0498(17) 0.0478(17) 0.0553(19) 0.0099(14) 0.0021(14) -0.0083(14) C19 0.080(2) 0.0432(18) 0.071(2) 0.0258(16) 0.0237(19) 0.0222(16) C20A 0.036(3) 0.028(3) 0.047(3) 0.004(3) 0.015(3) -0.002(3) C20D 0.035(2) 0.026(2) 0.047(2) 0.002(2) 0.014(2) -0.004(3) C21A 0.041(3) 0.039(3) 0.063(4) -0.005(4) 0.014(3) -0.005(3) C21D 0.028(2) 0.034(3) 0.058(3) 0.008(3) 0.010(2) -0.0007(19) C22A 0.052(4) 0.041(4) 0.046(3) -0.004(3) 0.012(3) -0.007(3) C22D 0.057(3) 0.043(3) 0.057(3) 0.000(2) 0.010(3) -0.012(2) C23 0.0332(12) 0.0220(12) 0.0307(12) 0.0035(9) 0.0090(10) 0.0071(10) C24 0.0361(13) 0.0279(13) 0.0514(16) -0.0050(11) 0.0139(12) -0.0006(10) C25 0.0390(15) 0.0369(16) 0.077(2) -0.0010(14) 0.0044(15) -0.0026(12) C26 0.0531(16) 0.0356(15) 0.0464(16) -0.0050(12) 0.0150(13) -0.0012(12) C27 0.0495(16) 0.0382(15) 0.0347(14) -0.0127(11) 0.0079(12) 0.0047(12) C28 0.067(2) 0.067(2) 0.075(2) -0.0427(19) 0.0191(18) -0.0105(17) C29 0.0500(16) 0.0401(15) 0.0312(13) -0.0061(11) 0.0133(12) 0.0083(12) C30 0.074(2) 0.064(2) 0.0542(19) -0.0191(16) 0.0346(17) 0.0031(17) C31 0.0488(15) 0.0313(14) 0.0517(16) 0.0011(12) 0.0301(13) 0.0007(11) C32 0.0481(17) 0.0594(19) 0.0550(18) -0.0048(15) 0.0127(14) -0.0019(14) C33 0.070(2) 0.068(2) 0.095(3) 0.046(2) 0.035(2) 0.0100(18) C34 0.0295(12) 0.0229(12) 0.0402(14) -0.0025(10) 0.0183(11) -0.0042(9) C35A 0.0351(17) 0.0425(19) 0.0440(19) -0.0034(16) 0.0145(16) 0.0017(16) C35D 0.038(3) 0.048(3) 0.046(3) -0.003(3) 0.013(3) 0.003(3) C36A 0.032(2) 0.055(3) 0.053(3) -0.003(3) 0.017(2) 0.0009(18) C36D 0.043(4) 0.060(5) 0.055(6) -0.008(5) 0.016(5) 0.003(4) C37A 0.048(3) 0.074(4) 0.043(3) 0.006(2) 0.011(2) 0.006(3) C37D 0.048(5) 0.055(5) 0.056(5) -0.001(5) 0.000(5) -0.001(5) C38 0.0400(15) 0.0383(15) 0.0517(17) -0.0198(12) 0.0237(13) -0.0124(12) C39 0.0527(18) 0.058(2) 0.066(2) -0.0302(16) 0.0160(16) -0.0102(15) C40 0.0369(14) 0.0295(13) 0.0580(17) -0.0174(12) 0.0235(13) -0.0069(11) C41 0.0589(19) 0.0410(17) 0.090(2) -0.0302(16) 0.0260(18) 0.0029(14) C42 0.0356(13) 0.0264(13) 0.0553(17) -0.0051(11) 0.0152(12) 0.0041(10) C43 0.0520(16) 0.0349(15) 0.0625(19) 0.0030(13) 0.0273(15) 0.0114(12) C44 0.0359(14) 0.0325(14) 0.077(2) 0.0026(14) 0.0197(14) 0.0026(11) C45 0.0315(12) 0.0203(11) 0.0339(13) -0.0010(9) 0.0094(10) 0.0025(9) C46 0.0303(12) 0.0208(12) 0.0483(15) -0.0015(10) 0.0135(11) 0.0015(9) C47 0.0324(13) 0.0361(14) 0.0500(16) 0.0014(12) 0.0126(12) 0.0060(11) C48 0.0438(15) 0.0316(14) 0.0517(16) -0.0044(12) 0.0191(13) 0.0054(11) C49 0.0322(12) 0.0239(12) 0.0478(15) 0.0000(11) 0.0122(11) -0.0019(10) C50 0.0318(13) 0.0283(13) 0.0523(16) 0.0039(11) 0.0189(12) 0.0049(10) C51 0.0630(19) 0.0506(18) 0.078(2) -0.0078(16) 0.0445(18) 0.0037(15) C52 0.0329(14) 0.0544(19) 0.087(2) 0.0257(17) 0.0150(15) -0.0006(13) C53D 0.0760(18) 0.0875(18) 0.0829(18) 0.0221(15) 0.0009(16) -0.0127(16) C54D 0.0702(15) 0.0831(15) 0.0834(16) 0.0216(12) 0.0001(14) -0.0076(13) C55D 0.0689(15) 0.0810(15) 0.0824(16) 0.0223(12) 0.0008(13) -0.0071(13) C56D 0.0677(15) 0.0800(15) 0.0823(16) 0.0223(12) 0.0013(13) -0.0058(13) C57D 0.0677(15) 0.0800(15) 0.0826(16) 0.0213(12) 0.0016(13) -0.0037(13) C58D 0.0694(18) 0.0810(18) 0.0849(18) 0.0215(15) 0.0046(16) -0.0019(16) C53A 0.0719(19) 0.0849(19) 0.0832(19) 0.0217(17) 0.0007(18) -0.0096(17) C54A 0.0702(15) 0.0825(16) 0.0829(16) 0.0218(13) 0.0008(14) -0.0077(13) C55A 0.0691(15) 0.0815(15) 0.0827(16) 0.0219(12) 0.0009(14) -0.0067(13) C56A 0.0684(15) 0.0805(15) 0.0825(16) 0.0219(12) 0.0013(13) -0.0056(13) C57A 0.0681(15) 0.0803(16) 0.0828(16) 0.0218(12) 0.0017(14) -0.0049(13) C58A 0.0685(19) 0.0809(19) 0.0841(19) 0.0215(16) 0.0019(18) -0.0038(18) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1A Al Uani 0.6214(6) 0.2711(17) 0.4883(13) 0.199(6) 0.0273(14) d UP A 1 Al1D Al Uani 0.62623(15) 0.2757(4) 0.4875(3) 0.801(6) 0.0287(6) d UP A 2 Al2A Al Uani 0.6161(4) 0.2351(12) 0.5910(8) 0.199(6) 0.0268(14) d UP A 1 Al2D Al Uani 0.62342(8) 0.2346(3) 0.5947(2) 0.801(6) 0.0256(5) d UP A 2 O1D O Uani 0.58635(17) 0.2507(5) 0.5243(3) 0.801(6) 0.0285(9) d UP A 2 O2D O Uani 0.65996(5) 0.25889(12) 0.55839(9) 0.801(6) 0.0316(7) d UP A 2 O3A O Uani 0.5912(8) 0.253(2) 0.5182(14) 0.199(6) 0.0280(14) d UP A 1 N1 N Uani 0.60747(6) 0.10730(12) 0.40561(9) 1.000 0.0328(6) d . . . N2 N Uani 0.65820(6) 0.17152(12) 0.39287(9) 1.000 0.0312(6) d . . . N4 N Uani 0.64862(5) 0.34873(13) 0.70942(10) 1.000 0.0327(7) d . . . N5 N Uani 0.59939(5) 0.40843(12) 0.64783(10) 1.000 0.0323(6) d . . . C1 C Uani 0.57508(8) 0.70621(17) 0.42132(16) 1.000 0.0524(10) d . . . C2 C Uani 0.58977(8) 0.65461(16) 0.37233(14) 1.000 0.0452(9) d . . . C3 C Uani 0.59931(7) 0.56190(15) 0.39579(12) 1.000 0.0335(8) d . . . C4 C Uani 0.57391(7) 0.49336(15) 0.37872(12) 1.000 0.0343(8) d . . . C5 C Uani 0.58291(6) 0.40976(14) 0.40223(11) 1.000 0.0303(7) d . . . C6 C Uani 0.61855(6) 0.39101(14) 0.44407(11) 1.000 0.0288(7) d . . . C7 C Uani 0.61841(6) 0.11732(14) 0.63188(11) 1.000 0.0274(7) d . . . C8 C Uani 0.64761(6) 0.05450(14) 0.63854(11) 1.000 0.0297(7) d . . . C9 C Uani 0.64001(7) -0.03291(15) 0.64700(12) 1.000 0.0346(8) d . . . C10 C Uani 0.60401(7) -0.06199(15) 0.64944(13) 1.000 0.0362(8) d . . . C11D C Uani 0.59593(8) -0.15898(16) 0.65299(15) 1.000 0.0495(9) d . . . C12D C Uani 0.57478(9) -0.19298(18) 0.58828(17) 1.000 0.0608(13) d . . . C13D C Uani 0.57427(9) -0.18123(18) 0.70229(17) 1.000 0.0603(11) d . . . C14 C Uani 0.63430(7) 0.54435(15) 0.43673(12) 1.000 0.0329(8) d . . . C15 C Uani 0.64456(6) 0.46098(15) 0.46070(12) 1.000 0.0314(7) d . . . C16 C Uani 0.68363(7) 0.44817(17) 0.50578(13) 1.000 0.0405(9) d . . . C17 C Uani 0.71566(8) 0.4925(3) 0.48282(18) 1.000 0.0718(15) d . . . C18 C Uani 0.68367(8) 0.47891(19) 0.57101(14) 1.000 0.0528(10) d . . . C19 C Uani 0.56229(10) 0.6611(2) 0.30777(16) 1.000 0.0638(11) d . . . C20A C Uani 0.55544(19) 0.339(3) 0.3809(5) 0.415(9) 0.0362(17) d DUP B 3 C20D C Uani 0.55150(14) 0.3376(19) 0.3820(3) 0.585(9) 0.0353(12) d DUP B 4 C21A C Uani 0.5146(2) 0.3564(6) 0.3851(5) 0.415(9) 0.0475(19) d DUP B 3 C21D C Uani 0.51991(16) 0.3494(4) 0.4165(3) 0.585(9) 0.0401(16) d DUP B 4 C22A C Uani 0.5563(3) 0.3054(5) 0.3153(3) 0.415(9) 0.046(2) d DUP B 3 C22D C Uani 0.5352(2) 0.3384(4) 0.3104(2) 0.585(9) 0.0530(17) d DUP B 4 C23 C Uani 0.63006(6) 0.17759(14) 0.42423(11) 1.000 0.0284(7) d . . . C24 C Uani 0.57455(7) 0.08719(16) 0.43300(13) 1.000 0.0379(8) d . . . C25 C Uani 0.53664(8) 0.08714(19) 0.38357(15) 1.000 0.0527(10) d . . . C26 C Uani 0.58134(8) 0.00394(17) 0.47189(13) 1.000 0.0446(9) d . . . C27 C Uani 0.62113(8) 0.05835(17) 0.36177(12) 1.000 0.0412(9) d . . . C28 C Uani 0.60215(10) -0.0217(2) 0.32917(17) 1.000 0.0694(12) d . . . C29 C Uani 0.65309(8) 0.09846(17) 0.35433(12) 1.000 0.0399(8) d . . . C30 C Uani 0.67888(10) 0.0716(2) 0.31325(15) 1.000 0.0608(11) d . . . C31 C Uani 0.68860(8) 0.23799(16) 0.40066(13) 1.000 0.0408(9) d . . . C32 C Uani 0.72863(8) 0.2000(2) 0.42188(15) 1.000 0.0542(10) d . . . C33 C Uani 0.68347(10) 0.2939(2) 0.34266(18) 1.000 0.0751(14) d . . . C34 C Uani 0.62148(6) 0.33574(14) 0.65560(11) 1.000 0.0292(7) d . . . C35A C Uani 0.67941(18) 0.2840(11) 0.7318(3) 0.735(19) 0.0397(11) d DUP . 7 C35D C Uani 0.6801(5) 0.285(3) 0.7312(9) 0.265(19) 0.0435(17) d DUP . 8 C36A C Uani 0.71588(16) 0.3128(4) 0.7140(4) 0.735(19) 0.0455(16) d DUP . 7 C36D C Uani 0.7197(4) 0.3247(11) 0.7395(11) 0.265(19) 0.052(3) d DUP . 8 C37A C Uani 0.6845(2) 0.2583(6) 0.8004(3) 0.735(19) 0.0550(19) d DUP . 7 C37D C Uani 0.6736(5) 0.2370(13) 0.7885(8) 0.265(19) 0.055(3) d DUP . 8 C38 C Uani 0.64423(7) 0.42974(17) 0.73556(13) 1.000 0.0412(9) d . . . C39 C Uani 0.66990(9) 0.4647(2) 0.79499(15) 1.000 0.0587(11) d . . . C40 C Uani 0.61312(7) 0.46666(16) 0.69726(13) 1.000 0.0394(9) d . . . C41 C Uani 0.59581(9) 0.55317(19) 0.70506(17) 1.000 0.0620(11) d . . . C42 C Uani 0.56573(7) 0.41823(16) 0.59398(13) 1.000 0.0384(8) d . . . C43 C Uani 0.56725(8) 0.50116(17) 0.55639(14) 1.000 0.0475(10) d . . . C44 C Uani 0.52875(7) 0.40909(17) 0.61530(15) 1.000 0.0475(9) d . . . C45 C Uani 0.58202(6) 0.08759(14) 0.63713(11) 1.000 0.0283(7) d . . . C46 C Uani 0.54854(6) 0.15081(15) 0.63143(12) 1.000 0.0325(8) d . . . C47 C Uani 0.51887(7) 0.14026(17) 0.56862(12) 1.000 0.0391(8) d . . . C48 C Uani 0.53002(7) 0.14365(17) 0.68723(13) 1.000 0.0411(9) d . . . C49 C Uani 0.57546(7) -0.00014(15) 0.64562(12) 1.000 0.0342(8) d . . . C50 C Uani 0.68779(7) 0.08023(16) 0.63424(12) 1.000 0.0360(8) d . . . C51 C Uani 0.69604(9) 0.0478(2) 0.57298(16) 1.000 0.0591(11) d . . . C52 C Uani 0.71856(8) 0.0508(2) 0.69172(16) 1.000 0.0581(10) d . . . C53D C Uani 0.68815(14) 0.3346(4) 1.1779(2) 0.784(4) 0.0854(10) d DUP . 6 C54D C Uani 0.70840(13) 0.2879(3) 1.1325(2) 0.784(4) 0.0822(9) d DUP . 6 C55D C Uani 0.68144(13) 0.2557(3) 1.0722(2) 0.784(4) 0.0805(9) d DUP . 6 C56D C Uani 0.70135(12) 0.2077(3) 1.0280(2) 0.784(4) 0.0796(9) d DUP . 6 C57D C Uani 0.67413(13) 0.1730(3) 0.9715(2) 0.784(4) 0.0797(9) d DUP . 6 C58D C Uani 0.69461(14) 0.1173(3) 0.9317(2) 0.784(4) 0.0809(10) d DUP . 6 C53A C Uani 0.7074(4) 0.3564(11) 1.1858(6) 0.216(4) 0.0832(11) d DUP . 5 C54A C Uani 0.6825(3) 0.3025(10) 1.1313(6) 0.216(4) 0.0817(9) d DUP . 5 C55A C Uani 0.7042(3) 0.2671(10) 1.0855(6) 0.216(4) 0.0809(9) d DUP . 5 C56A C Uani 0.6804(3) 0.2088(10) 1.0340(6) 0.216(4) 0.0801(9) d DUP . 5 C57A C Uani 0.7016(3) 0.1807(10) 0.9876(6) 0.216(4) 0.0800(9) d DUP . 5 C58A C Uani 0.6765(4) 0.1237(11) 0.9361(6) 0.216(4) 0.0808(11) d DUP . 5 H1A H Uiso 0.57137 0.76704 0.40802 1.000 0.0790 c RU . . H1B H Uiso 0.59380 0.70294 0.46215 1.000 0.0790 c RU . . H1C H Uiso 0.55066 0.68173 0.42520 1.000 0.0790 c RU . . H2 H Uiso 0.61432 0.68231 0.36910 1.000 0.0540 c RU . . H4 H Uiso 0.54978 0.50361 0.35030 1.000 0.0410 c RU . . H9 H Uiso 0.66020 -0.07389 0.65123 1.000 0.0410 c RU . . H11D H Uiso 0.62118 -0.18943 0.66507 1.000 0.0590 c RU . . H12A H Uiso 0.54993 -0.16384 0.57482 1.000 0.0910 c RU . . H12B H Uiso 0.57082 -0.25574 0.59073 1.000 0.0910 c RU . . H12C H Uiso 0.59001 -0.18119 0.55775 1.000 0.0910 c RU . . H13A H Uiso 0.54912 -0.15307 0.69140 1.000 0.0900 c RU . . H13B H Uiso 0.58876 -0.16068 0.74364 1.000 0.0900 c RU . . H13C H Uiso 0.57095 -0.24433 0.70365 1.000 0.0900 c RU . . H14 H Uiso 0.65205 0.59052 0.44907 1.000 0.0390 c RU . . H16 H Uiso 0.68911 0.38442 0.50831 1.000 0.0490 c RU . . H17A H Uiso 0.71594 0.47033 0.44097 1.000 0.1080 c RU . . H17B H Uiso 0.74031 0.48027 0.51232 1.000 0.1080 c RU . . H17C H Uiso 0.71127 0.55537 0.48046 1.000 0.1080 c RU . . H18A H Uiso 0.67685 0.54063 0.56960 1.000 0.0790 c RU . . H18B H Uiso 0.70922 0.47078 0.59891 1.000 0.0790 c RU . . H18C H Uiso 0.66496 0.44535 0.58704 1.000 0.0790 c RU . . H19A H Uiso 0.56010 0.72195 0.29409 1.000 0.0950 c RU . . H19B H Uiso 0.53708 0.63950 0.30995 1.000 0.0950 c RU . . H19C H Uiso 0.57196 0.62622 0.27756 1.000 0.0950 c RU . . H20A H Uiso 0.56465 0.28945 0.41033 0.415(9) 0.0440 c RUP B 3 H20D H Uiso 0.56382 0.27988 0.39404 0.585(9) 0.0430 c RUP B 4 H21A H Uiso 0.50340 0.40255 0.35546 0.415(9) 0.0710 c RUP B 3 H21B H Uiso 0.51466 0.37458 0.42810 0.415(9) 0.0710 c RUP B 3 H21C H Uiso 0.49929 0.30335 0.37463 0.415(9) 0.0710 c RUP B 3 H21D H Uiso 0.50848 0.40714 0.40728 0.585(9) 0.0600 c RUP B 4 H21E H Uiso 0.53072 0.34358 0.46195 0.585(9) 0.0600 c RUP B 4 H21F H Uiso 0.50019 0.30493 0.40237 0.585(9) 0.0600 c RUP B 4 H22A H Uiso 0.53800 0.25755 0.30349 0.415(9) 0.0700 c RUP B 3 H22B H Uiso 0.58211 0.28456 0.31599 0.415(9) 0.0700 c RUP B 3 H22C H Uiso 0.54938 0.35253 0.28458 0.415(9) 0.0700 c RUP B 3 H22D H Uiso 0.55617 0.33400 0.28936 0.585(9) 0.0790 c RUP B 4 H22E H Uiso 0.52117 0.39274 0.29800 0.585(9) 0.0790 c RUP B 4 H22F H Uiso 0.51777 0.28910 0.29817 0.585(9) 0.0790 c RUP B 4 H24 H Uiso 0.57310 0.13540 0.46295 1.000 0.0460 c RU . . H25A H Uiso 0.53493 0.13925 0.35731 1.000 0.0790 c RU . . H25B H Uiso 0.51551 0.08684 0.40448 1.000 0.0790 c RU . . H25C H Uiso 0.53506 0.03530 0.35707 1.000 0.0790 c RU . . H26A H Uiso 0.58148 -0.04578 0.44400 1.000 0.0670 c RU . . H26B H Uiso 0.56084 -0.00346 0.49376 1.000 0.0670 c RU . . H26C H Uiso 0.60604 0.00755 0.50292 1.000 0.0670 c RU . . H28A H Uiso 0.57597 -0.00762 0.30594 1.000 0.1040 c RU . . H28B H Uiso 0.60147 -0.06667 0.36056 1.000 0.1040 c RU . . H28C H Uiso 0.61664 -0.04301 0.29974 1.000 0.1040 c RU . . H30A H Uiso 0.66605 0.02731 0.28326 1.000 0.0910 c RU . . H30B H Uiso 0.70268 0.04766 0.33953 1.000 0.0910 c RU . . H30C H Uiso 0.68474 0.12221 0.29014 1.000 0.0910 c RU . . H31 H Uiso 0.68527 0.27720 0.43534 1.000 0.0490 c RU . . H32A H Uiso 0.73407 0.16463 0.38790 1.000 0.0810 c RU . . H32B H Uiso 0.73028 0.16373 0.45923 1.000 0.0810 c RU . . H32C H Uiso 0.74735 0.24727 0.43221 1.000 0.0810 c RU . . H33A H Uiso 0.68723 0.25854 0.30743 1.000 0.1130 c RU . . H33B H Uiso 0.70227 0.34114 0.35084 1.000 0.1130 c RU . . H33C H Uiso 0.65758 0.31837 0.33199 1.000 0.1130 c RU . . H35A H Uiso 0.67084 0.23008 0.70682 0.735(19) 0.0480 c RUP . 7 H35D H Uiso 0.67730 0.24036 0.69697 0.265(19) 0.0520 c RUP . 8 H36A H Uiso 0.71046 0.32172 0.66830 0.735(19) 0.0690 c RUP . 7 H36B H Uiso 0.73557 0.26792 0.72648 0.735(19) 0.0690 c RUP . 7 H36C H Uiso 0.72502 0.36726 0.73566 0.735(19) 0.0690 c RUP . 7 H36D H Uiso 0.73880 0.27846 0.74328 0.265(19) 0.0770 c RUP . 8 H36E H Uiso 0.72570 0.36053 0.77769 0.265(19) 0.0770 c RUP . 8 H36F H Uiso 0.72005 0.36100 0.70285 0.265(19) 0.0770 c RUP . 8 H37A H Uiso 0.65936 0.24684 0.80847 0.735(19) 0.0830 c RUP . 7 H37B H Uiso 0.69703 0.30570 0.82760 0.735(19) 0.0830 c RUP . 7 H37C H Uiso 0.70028 0.20585 0.80923 0.735(19) 0.0830 c RUP . 7 H37D H Uiso 0.64736 0.21444 0.77909 0.265(19) 0.0830 c RUP . 8 H37E H Uiso 0.67750 0.27711 0.82424 0.265(19) 0.0830 c RUP . 8 H37F H Uiso 0.69171 0.18860 0.79905 0.265(19) 0.0830 c RUP . 8 H39A H Uiso 0.69642 0.46485 0.79113 1.000 0.0880 c RU . . H39B H Uiso 0.66789 0.42803 0.83062 1.000 0.0880 c RU . . H39C H Uiso 0.66215 0.52416 0.80205 1.000 0.0880 c RU . . H41A H Uiso 0.60288 0.59526 0.67628 1.000 0.0930 c RU . . H41B H Uiso 0.60533 0.57314 0.74860 1.000 0.0930 c RU . . H41C H Uiso 0.56788 0.54770 0.69539 1.000 0.0930 c RU . . H42 H Uiso 0.56645 0.36855 0.56485 1.000 0.0460 c RU . . H43A H Uiso 0.59266 0.50688 0.54811 1.000 0.0710 c RU . . H43B H Uiso 0.56225 0.55145 0.58063 1.000 0.0710 c RU . . H43C H Uiso 0.54782 0.49836 0.51631 1.000 0.0710 c RU . . H44A H Uiso 0.50685 0.41229 0.57857 1.000 0.0710 c RU . . H44B H Uiso 0.52703 0.45611 0.64466 1.000 0.0710 c RU . . H44C H Uiso 0.52856 0.35299 0.63638 1.000 0.0710 c RU . . H46 H Uiso 0.55922 0.21087 0.63218 1.000 0.0390 c RU . . H47A H Uiso 0.53083 0.15258 0.53388 1.000 0.0590 c RU . . H47B H Uiso 0.49768 0.18083 0.56690 1.000 0.0590 c RU . . H47C H Uiso 0.50908 0.08060 0.56484 1.000 0.0590 c RU . . H48A H Uiso 0.51084 0.18960 0.68427 1.000 0.0620 c RU . . H48B H Uiso 0.54972 0.14995 0.72674 1.000 0.0620 c RU . . H48C H Uiso 0.51766 0.08681 0.68634 1.000 0.0620 c RU . . H49 H Uiso 0.55081 -0.01821 0.64889 1.000 0.0410 c RU . . H50 H Uiso 0.68863 0.14513 0.63325 1.000 0.0430 c RU . . H51A H Uiso 0.67698 0.07161 0.53704 1.000 0.0890 c RU . . H51B H Uiso 0.69477 -0.01583 0.57175 1.000 0.0890 c RU . . H51C H Uiso 0.72166 0.06665 0.57084 1.000 0.0890 c RU . . H52A H Uiso 0.71938 -0.01279 0.69320 1.000 0.0870 c RU . . H52B H Uiso 0.71253 0.07315 0.73009 1.000 0.0870 c RU . . H52C H Uiso 0.74351 0.07322 0.68874 1.000 0.0870 c RU . . H53D H Uiso 0.67001 0.37733 1.15433 0.784(4) 0.1280 c RUP . 6 H53E H Uiso 0.70726 0.36421 1.21090 0.784(4) 0.1280 c RUP . 6 H53F H Uiso 0.67435 0.29189 1.19715 0.784(4) 0.1280 c RUP . 6 H54D H Uiso 0.72709 0.32830 1.12139 0.784(4) 0.0990 c RUP . 6 H54E H Uiso 0.72286 0.23772 1.15471 0.784(4) 0.0990 c RUP . 6 H55D H Uiso 0.66741 0.30608 1.04951 0.784(4) 0.0970 c RUP . 6 H55E H Uiso 0.66238 0.21638 1.08335 0.784(4) 0.0970 c RUP . 6 H56D H Uiso 0.71927 0.24799 1.01456 0.784(4) 0.0960 c RUP . 6 H56E H Uiso 0.71654 0.15917 1.05115 0.784(4) 0.0960 c RUP . 6 H57D H Uiso 0.66090 0.22185 0.94564 0.784(4) 0.0960 c RUP . 6 H57E H Uiso 0.65456 0.13742 0.98463 0.784(4) 0.0960 c RUP . 6 H58D H Uiso 0.67612 0.09821 0.89333 0.784(4) 0.1210 c RUP . 6 H58E H Uiso 0.70601 0.06639 0.95609 0.784(4) 0.1210 c RUP . 6 H58F H Uiso 0.71477 0.15166 0.92022 0.784(4) 0.1210 c RUP . 6 H53A H Uiso 0.72522 0.39257 1.16958 0.216(4) 0.1250 c RUP . 5 H53B H Uiso 0.72186 0.31716 1.21826 0.216(4) 0.1250 c RUP . 5 H53C H Uiso 0.69088 0.39369 1.20410 0.216(4) 0.1250 c RUP . 5 H54A H Uiso 0.67104 0.25329 1.14936 0.216(4) 0.0980 c RUP . 5 H54B H Uiso 0.66123 0.33942 1.10775 0.216(4) 0.0980 c RUP . 5 H55A H Uiso 0.72650 0.23357 1.10951 0.216(4) 0.0970 c RUP . 5 H55B H Uiso 0.71414 0.31651 1.06530 0.216(4) 0.0970 c RUP . 5 H56A H Uiso 0.67211 0.15684 1.05387 0.216(4) 0.0960 c RUP . 5 H56B H Uiso 0.65710 0.24065 1.01184 0.216(4) 0.0960 c RUP . 5 H57A H Uiso 0.72454 0.14754 1.00946 0.216(4) 0.0960 c RUP . 5 H57B H Uiso 0.71017 0.23239 0.96805 0.216(4) 0.0960 c RUP . 5 H58A H Uiso 0.64987 0.14336 0.92777 0.216(4) 0.1210 c RUP . 5 H58B H Uiso 0.67814 0.06309 0.95025 0.216(4) 0.1210 c RUP . 5 H58C H Uiso 0.68553 0.12825 0.89750 0.216(4) 0.1210 c RUP . 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' Al Al 0.0645 0.0514 ' 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' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Al2A Al1A C23 122.5(13) . . . yes O3A Al1A C6 115.5(19) . . . yes O3A Al1A C23 115.5(19) . . . yes C6 Al1A C23 107.4(12) . . . yes Al2A Al1A O3A 43.2(15) . . . yes Al2A Al1A C6 130.2(13) . . . yes O1D Al1D O2D 91.6(4) . . . yes Al2D Al1D O1D 46.6(3) . . . yes Al2D Al1D O2D 45.02(18) . . . yes Al2D Al1D C6 130.5(3) . . . yes Al2D Al1D C23 118.3(3) . . . yes O1D Al1D C23 108.9(4) . . . yes O2D Al1D C6 122.7(3) . . . yes O1D Al1D C6 111.1(4) . . . yes C6 Al1D C23 110.7(3) . . . yes O2D Al1D C23 109.9(3) . . . yes Al1A Al2A C7 128.9(11) . . . yes Al1A Al2A O3A 36.4(12) . . . yes O3A Al2A C7 122.2(14) . . . yes O3A Al2A C34 118.1(14) . . . yes Al1A Al2A C34 117.2(10) . . . yes C7 Al2A C34 112.5(8) . . . yes O2D Al2D C34 106.4(2) . . . yes C7 Al2D C34 113.4(2) . . . yes O2D Al2D C7 122.2(2) . . . yes Al1D Al2D O1D 48.7(3) . . . yes Al1D Al2D O2D 45.10(18) . . . yes Al1D Al2D C7 130.4(3) . . . yes Al1D Al2D C34 116.0(3) . . . yes O1D Al2D O2D 93.8(3) . . . yes O1D Al2D C7 110.6(3) . . . yes O1D Al2D C34 108.4(3) . . . yes Al1D O1D Al2D 84.7(3) . . . yes Al1D O2D Al2D 89.9(2) . . . yes Al1A O3A Al2A 100(2) . . . yes C23 N1 C27 110.5(2) . . . yes C24 N1 C27 127.8(2) . . . yes C23 N1 C24 121.65(19) . . . yes C23 N2 C29 110.9(2) . . . yes C29 N2 C31 127.9(2) . . . yes C23 N2 C31 121.16(19) . . . yes C34 N4 C35A 120.8(5) . . . yes C34 N4 C35D 121.0(12) . . . yes C35A N4 C38 128.0(5) . . . yes C35D N4 C38 127.7(13) . . . yes C34 N4 C38 111.1(2) . . . yes C34 N5 C42 121.7(2) . . . yes C40 N5 C42 128.1(2) . . . yes C34 N5 C40 110.2(2) . . . yes C1 C2 C3 109.7(2) . . . no C1 C2 C19 111.1(3) . . . no C3 C2 C19 114.6(2) . . . no C2 C3 C4 122.8(2) . . . no C2 C3 C14 119.7(2) . . . no C4 C3 C14 117.6(2) . . . no C3 C4 C5 121.6(2) . . . no C4 C5 C6 121.3(2) . . . no C4 C5 C20D 117.6(8) . . . no C4 C5 C20A 119.3(12) . . . no C6 C5 C20D 121.1(8) . . . no C6 C5 C20A 119.3(12) . . . no Al1D C6 C5 119.2(2) . . . yes Al1D C6 C15 123.2(2) . . . yes Al1A C6 C5 114.7(7) . . . yes Al1A C6 C15 127.1(7) . . . yes C5 C6 C15 116.8(2) . . . no Al2D C7 C8 121.33(19) . . . yes Al2D C7 C45 119.97(18) . . . yes Al2A C7 C8 127.7(5) . . . yes Al2A C7 C45 112.8(5) . . . yes C8 C7 C45 116.81(19) . . . no C7 C8 C9 120.6(2) . . . no C7 C8 C50 120.7(2) . . . no C9 C8 C50 118.6(2) . . . no C8 C9 C10 122.2(2) . . . no C9 C10 C11D 120.7(2) . . . no C9 C10 C49 117.6(2) . . . no C11D C10 C49 121.7(2) . . . no C10 C11D C12D 110.3(2) . . . no C10 C11D C13D 113.2(2) . . . no C12D C11D C13D 110.8(3) . . . no C3 C14 C15 122.5(2) . . . no C6 C15 C14 120.2(2) . . . no C6 C15 C16 121.2(2) . . . no C14 C15 C16 118.6(2) . . . no C15 C16 C17 112.5(2) . . . no C15 C16 C18 111.1(2) . . . no C17 C16 C18 110.3(3) . . . no C21A C20A C22A 111.0(9) . . . no C5 C20A C21A 116(3) . . . no C5 C20A C22A 112.4(12) . . . no C5 C20D C21D 110.5(13) . . . no C21D C20D C22D 111.1(5) . . . no C5 C20D C22D 110.6(12) . . . no Al1A C23 N1 125.1(7) . . . yes Al1D C23 N2 124.5(2) . . . yes Al1D C23 N1 130.4(2) . . . yes Al1A C23 N2 129.8(7) . . . yes N1 C23 N2 105.10(19) . . . yes N1 C24 C25 112.3(2) . . . yes N1 C24 C26 111.4(2) . . . yes C25 C24 C26 113.0(2) . . . no N1 C27 C29 106.8(2) . . . yes N1 C27 C28 124.8(3) . . . yes C28 C27 C29 128.3(3) . . . no N2 C29 C27 106.7(2) . . . yes N2 C29 C30 125.2(3) . . . yes C27 C29 C30 128.1(3) . . . no N2 C31 C33 111.3(2) . . . yes C32 C31 C33 112.9(3) . . . no N2 C31 C32 113.0(2) . . . yes Al2D C34 N5 130.7(2) . . . yes N4 C34 N5 105.32(19) . . . yes Al2A C34 N4 129.3(5) . . . yes Al2A C34 N5 125.1(5) . . . yes Al2D C34 N4 122.98(19) . . . yes C36A C35A C37A 115.2(6) . . . no N4 C35A C36A 110.0(10) . . . yes N4 C35A C37A 113.6(6) . . . yes N4 C35D C36D 113(3) . . . yes N4 C35D C37D 109.0(14) . . . yes C36D C35D C37D 115.2(17) . . . no C39 C38 C40 129.0(3) . . . no N4 C38 C39 124.6(2) . . . yes N4 C38 C40 106.4(2) . . . yes N5 C40 C38 107.0(2) . . . yes C38 C40 C41 127.5(3) . . . no N5 C40 C41 125.4(2) . . . yes N5 C42 C43 112.6(2) . . . yes C43 C42 C44 113.1(2) . . . no N5 C42 C44 110.8(2) . . . yes C46 C45 C49 118.1(2) . . . no C7 C45 C49 120.9(2) . . . no C7 C45 C46 120.89(19) . . . no C47 C46 C48 111.3(2) . . . no C45 C46 C47 111.7(2) . . . no C45 C46 C48 112.2(2) . . . no C10 C49 C45 121.7(2) . . . no C51 C50 C52 111.6(2) . . . no C8 C50 C51 111.2(2) . . . no C8 C50 C52 112.4(2) . . . no C2 C1 H1A 109.00 . . . no C2 C1 H1B 109.00 . . . no C2 C1 H1C 109.00 . . . no H1A C1 H1B 109.00 . . . no H1A C1 H1C 109.00 . . . no H1B C1 H1C 109.00 . . . no C1 C2 H2 107.00 . . . no C3 C2 H2 107.00 . . . no C19 C2 H2 107.00 . . . no C3 C4 H4 119.00 . . . no C5 C4 H4 119.00 . . . no C8 C9 H9 119.00 . . . no C10 C9 H9 119.00 . . . no C10 C11D H11D 107.00 . . . no C12D C11D H11D 107.00 . . . no C13D C11D H11D 107.00 . . . no C11D C12D H12A 109.00 . . . no C11D C12D H12B 109.00 . . . no C11D C12D H12C 109.00 . . . no H12A C12D H12B 109.00 . . . no H12A C12D H12C 109.00 . . . no H12B C12D H12C 109.00 . . . no C11D C13D H13A 109.00 . . . no C11D C13D H13B 109.00 . . . no C11D C13D H13C 109.00 . . . no H13A C13D H13B 109.00 . . . no H13A C13D H13C 109.00 . . . no H13B C13D H13C 109.00 . . . no C3 C14 H14 119.00 . . . no C15 C14 H14 119.00 . . . no C15 C16 H16 108.00 . . . no C17 C16 H16 108.00 . . . no C18 C16 H16 108.00 . . . no C16 C17 H17A 109.00 . . . no C16 C17 H17B 109.00 . . . no C16 C17 H17C 109.00 . . . no H17A C17 H17B 109.00 . . . no H17A C17 H17C 109.00 . . . no H17B C17 H17C 109.00 . . . no C16 C18 H18A 109.00 . . . no C16 C18 H18B 109.00 . . . no C16 C18 H18C 109.00 . . . no H18A C18 H18B 109.00 . . . no H18A C18 H18C 109.00 . . . no H18B C18 H18C 109.00 . . . no C2 C19 H19A 109.00 . . . no C2 C19 H19B 109.00 . . . no C2 C19 H19C 109.00 . . . no H19A C19 H19B 109.00 . . . no H19A C19 H19C 109.00 . . . no H19B C19 H19C 110.00 . . . no C22A C20A H20A 105.00 . . . no C5 C20A H20A 106.00 . . . no C21A C20A H20A 106.00 . . . no C5 C20D H20D 108.00 . . . no C21D C20D H20D 108.00 . . . no C22D C20D H20D 108.00 . . . no H21A C21A H21B 109.00 . . . no C20A C21A H21A 110.00 . . . no C20A C21A H21B 109.00 . . . no C20A C21A H21C 110.00 . . . no H21A C21A H21C 109.00 . . . no H21B C21A H21C 109.00 . . . no C20D C21D H21D 109.00 . . . no C20D C21D H21F 109.00 . . . no H21D C21D H21E 110.00 . . . no C20D C21D H21E 109.00 . . . no H21E C21D H21F 109.00 . . . no H21D C21D H21F 109.00 . . . no C20A C22A H22B 109.00 . . . no C20A C22A H22A 109.00 . . . no H22A C22A H22B 109.00 . . . no H22A C22A H22C 110.00 . . . no C20A C22A H22C 109.00 . . . no H22B C22A H22C 110.00 . . . no C20D C22D H22D 110.00 . . . no C20D C22D H22E 109.00 . . . no C20D C22D H22F 109.00 . . . no H22D C22D H22E 110.00 . . . no H22D C22D H22F 110.00 . . . no H22E C22D H22F 109.00 . . . no C25 C24 H24 107.00 . . . no C26 C24 H24 107.00 . . . no N1 C24 H24 107.00 . . . no H25A C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25A 109.00 . . . no H25A C25 H25C 109.00 . . . no H25B C25 H25C 109.00 . . . no C24 C26 H26A 109.00 . . . no C24 C26 H26B 109.00 . . . no C24 C26 H26C 109.00 . . . no H26A C26 H26B 109.00 . . . no H26A C26 H26C 109.00 . . . no H26B C26 H26C 109.00 . . . no C27 C28 H28A 109.00 . . . no C27 C28 H28B 109.00 . . . no C27 C28 H28C 109.00 . . . no H28A C28 H28B 109.00 . . . no H28A C28 H28C 109.00 . . . no H28B C28 H28C 109.00 . . . no C29 C30 H30A 109.00 . . . no H30A C30 H30B 109.00 . . . no C29 C30 H30B 109.00 . . . no C29 C30 H30C 109.00 . . . no H30A C30 H30C 109.00 . . . no H30B C30 H30C 109.00 . . . no C32 C31 H31 106.00 . . . no N2 C31 H31 106.00 . . . no C33 C31 H31 106.00 . . . no H32B C32 H32C 109.00 . . . no C31 C32 H32A 109.00 . . . no C31 C32 H32B 109.00 . . . no C31 C32 H32C 109.00 . . . no H32A C32 H32B 110.00 . . . no H32A C32 H32C 109.00 . . . no C31 C33 H33B 109.00 . . . no C31 C33 H33A 109.00 . . . no C31 C33 H33C 109.00 . . . no H33A C33 H33B 109.00 . . . no H33A C33 H33C 109.00 . . . no H33B C33 H33C 109.00 . . . no N4 C35A H35A 106.00 . . . no C36A C35A H35A 106.00 . . . no C37A C35A H35A 106.00 . . . no C37D C35D H35D 106.00 . . . no N4 C35D H35D 106.00 . . . no C36D C35D H35D 106.00 . . . no C35A C36A H36A 109.00 . . . no H36A C36A H36C 109.00 . . . no H36B C36A H36C 110.00 . . . no C35A C36A H36C 109.00 . . . no H36A C36A H36B 109.00 . . . no C35A C36A H36B 110.00 . . . no C35D C36D H36F 109.00 . . . no H36D C36D H36E 109.00 . . . no C35D C36D H36D 110.00 . . . no C35D C36D H36E 109.00 . . . no H36E C36D H36F 109.00 . . . no H36D C36D H36F 109.00 . . . no C35A C37A H37B 109.00 . . . no C35A C37A H37A 109.00 . . . no H37A C37A H37C 109.00 . . . no C35A C37A H37C 109.00 . . . no H37A C37A H37B 109.00 . . . no H37B C37A H37C 110.00 . . . no C35D C37D H37D 110.00 . . . no H37E C37D H37F 110.00 . . . no C35D C37D H37F 110.00 . . . no H37D C37D H37E 109.00 . . . no C35D C37D H37E 109.00 . . . no H37D C37D H37F 109.00 . . . no C38 C39 H39B 109.00 . . . no C38 C39 H39C 109.00 . . . no C38 C39 H39A 109.00 . . . no H39A C39 H39C 109.00 . . . no H39B C39 H39C 109.00 . . . no H39A C39 H39B 110.00 . . . no H41A C41 H41B 109.00 . . . no H41A C41 H41C 109.00 . . . no C40 C41 H41A 109.00 . . . no C40 C41 H41B 109.00 . . . no C40 C41 H41C 109.00 . . . no H41B C41 H41C 109.00 . . . no N5 C42 H42 107.00 . . . no C43 C42 H42 107.00 . . . no C44 C42 H42 107.00 . . . no C42 C43 H43B 109.00 . . . no C42 C43 H43C 109.00 . . . no C42 C43 H43A 109.00 . . . no H43A C43 H43C 109.00 . . . no H43B C43 H43C 109.00 . . . no H43A C43 H43B 109.00 . . . no H44B C44 H44C 109.00 . . . no H44A C44 H44C 109.00 . . . no C42 C44 H44A 109.00 . . . no C42 C44 H44B 109.00 . . . no C42 C44 H44C 109.00 . . . no H44A C44 H44B 109.00 . . . no C45 C46 H46 107.00 . . . no C47 C46 H46 107.00 . . . no C48 C46 H46 107.00 . . . no H47A C47 H47C 109.00 . . . no C46 C47 H47A 109.00 . . . no C46 C47 H47B 109.00 . . . no C46 C47 H47C 109.00 . . . no H47A C47 H47B 109.00 . . . no H47B C47 H47C 109.00 . . . no H48B C48 H48C 109.00 . . . no C46 C48 H48A 109.00 . . . no C46 C48 H48B 109.00 . . . no C46 C48 H48C 109.00 . . . no H48A C48 H48B 109.00 . . . no H48A C48 H48C 109.00 . . . no C10 C49 H49 119.00 . . . no C45 C49 H49 119.00 . . . no C51 C50 H50 107.00 . . . no C8 C50 H50 107.00 . . . no C52 C50 H50 107.00 . . . no C50 C51 H51C 110.00 . . . no C50 C51 H51A 109.00 . . . no C50 C51 H51B 109.00 . . . no H51B C51 H51C 109.00 . . . no H51A C51 H51B 109.00 . . . no H51A C51 H51C 110.00 . . . no H52B C52 H52C 109.00 . . . no C50 C52 H52A 109.00 . . . no C50 C52 H52B 109.00 . . . no C50 C52 H52C 109.00 . . . no H52A C52 H52B 109.00 . . . no H52A C52 H52C 109.00 . . . no C53D C54D C55D 114.1(4) . . . no C54D C55D C56D 114.1(4) . . . no C55D C56D C57D 112.7(4) . . . no C56D C57D C58D 111.4(4) . . . no C54D C53D H53D 109.00 . . . no C54D C53D H53E 109.00 . . . no C54D C53D H53F 109.00 . . . no H53D C53D H53E 109.00 . . . no H53D C53D H53F 109.00 . . . no H53E C53D H53F 110.00 . . . no C53D C54D H54D 109.00 . . . no C53D C54D H54E 109.00 . . . no C55D C54D H54D 109.00 . . . no C55D C54D H54E 109.00 . . . no H54D C54D H54E 108.00 . . . no C54D C55D H55D 109.00 . . . no C54D C55D H55E 109.00 . . . no C56D C55D H55D 109.00 . . . no C56D C55D H55E 109.00 . . . no H55D C55D H55E 108.00 . . . no C55D C56D H56D 109.00 . . . no C55D C56D H56E 109.00 . . . no C57D C56D H56D 109.00 . . . no C57D C56D H56E 109.00 . . . no H56D C56D H56E 108.00 . . . no C56D C57D H57D 109.00 . . . no C56D C57D H57E 109.00 . . . no C58D C57D H57D 109.00 . . . no C58D C57D H57E 109.00 . . . no H57D C57D H57E 108.00 . . . no C57D C58D H58D 109.00 . . . no C57D C58D H58E 109.00 . . . no C57D C58D H58F 110.00 . . . no H58D C58D H58E 109.00 . . . no H58D C58D H58F 109.00 . . . no H58E C58D H58F 109.00 . . . no C53A C54A C55A 114.0(10) . . . no C54A C55A C56A 114.3(10) . . . no C55A C56A C57A 112.8(10) . . . no C56A C57A C58A 111.2(10) . . . no C54A C53A H53A 109.00 . . . no C54A C53A H53B 109.00 . . . no C54A C53A H53C 109.00 . . . no H53A C53A H53B 109.00 . . . no H53A C53A H53C 109.00 . . . no H53B C53A H53C 109.00 . . . no C53A C54A H54A 109.00 . . . no C53A C54A H54B 109.00 . . . no C55A C54A H54A 109.00 . . . no C55A C54A H54B 109.00 . . . no H54A C54A H54B 108.00 . . . no C54A C55A H55A 109.00 . . . no C54A C55A H55B 109.00 . . . no C56A C55A H55A 109.00 . . . no C56A C55A H55B 109.00 . . . no H55A C55A H55B 108.00 . . . no C55A C56A H56A 109.00 . . . no C55A C56A H56B 109.00 . . . no C57A C56A H56A 109.00 . . . no C57A C56A H56B 109.00 . . . no H56A C56A H56B 108.00 . . . no C56A C57A H57A 109.00 . . . no C56A C57A H57B 109.00 . . . no C58A C57A H57A 109.00 . . . no C58A C57A H57B 109.00 . . . no H57A C57A H57B 108.00 . . . no C57A C58A H58A 110.00 . . . no C57A C58A H58B 109.00 . . . no C57A C58A H58C 109.00 . . . no H58A C58A H58B 109.00 . . . no H58A C58A H58C 110.00 . . . no H58B C58A H58C 109.00 . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1A O3A 1.43(4) . . yes Al1A C6 2.08(3) . . yes Al1A Al2A 2.37(3) . . yes Al1A C23 2.09(3) . . yes Al1D Al2D 2.456(8) . . yes Al1D O1D 1.852(9) . . yes Al1D O2D 1.740(6) . . yes Al1D C6 2.001(7) . . yes Al1D C23 2.077(7) . . yes Al2A O3A 1.65(3) . . yes Al2A C7 2.015(18) . . yes Al2A C34 2.074(18) . . yes Al2D O1D 1.792(8) . . yes Al2D O2D 1.737(4) . . yes Al2D C7 2.007(5) . . yes Al2D C34 2.062(5) . . yes N1 C23 1.355(3) . . yes N1 C24 1.487(3) . . yes N1 C27 1.401(3) . . yes N2 C23 1.360(3) . . yes N2 C29 1.391(3) . . yes N2 C31 1.478(3) . . yes N4 C34 1.349(3) . . yes N4 C35A 1.482(13) . . yes N4 C38 1.397(3) . . yes N4 C35D 1.49(3) . . yes N5 C34 1.360(3) . . yes N5 C40 1.399(3) . . yes N5 C42 1.477(3) . . yes C1 C2 1.530(4) . . no C2 C3 1.527(3) . . no C2 C19 1.517(5) . . no C3 C4 1.387(3) . . no C3 C14 1.383(4) . . no C4 C5 1.395(3) . . no C5 C6 1.412(3) . . no C5 C20D 1.57(2) . . no C5 C20A 1.47(3) . . no C6 C15 1.416(3) . . no C7 C8 1.410(3) . . no C7 C45 1.420(3) . . no C8 C9 1.395(3) . . no C8 C50 1.526(3) . . no C9 C10 1.386(4) . . no C10 C11D 1.527(3) . . no C10 C49 1.389(3) . . no C11D C12D 1.527(5) . . no C11D C13D 1.518(5) . . no C14 C15 1.402(3) . . no C15 C16 1.521(4) . . no C16 C17 1.528(4) . . no C16 C18 1.504(4) . . no C20A C21A 1.521(13) . . no C20A C22A 1.53(2) . . no C20D C22D 1.533(8) . . no C20D C21D 1.523(9) . . no C24 C26 1.525(4) . . no C24 C25 1.521(4) . . no C27 C28 1.502(4) . . no C27 C29 1.351(4) . . no C29 C30 1.501(4) . . no C31 C33 1.507(4) . . no C31 C32 1.520(4) . . no C35A C37A 1.520(10) . . no C35A C36A 1.525(10) . . no C35D C37D 1.52(3) . . no C35D C36D 1.52(3) . . no C38 C40 1.350(4) . . no C38 C39 1.499(4) . . no C40 C41 1.498(4) . . no C42 C43 1.527(4) . . no C42 C44 1.523(4) . . no C45 C46 1.531(3) . . no C45 C49 1.391(3) . . no C46 C48 1.533(4) . . no C46 C47 1.529(4) . . no C50 C51 1.527(4) . . no C50 C52 1.528(4) . . no C1 H1A 0.9800 . . no C1 H1B 0.9800 . . no C1 H1C 0.9800 . . no C2 H2 1.0000 . . no C4 H4 0.9500 . . no C9 H9 0.9500 . . no C11D H11D 1.0000 . . no C12D H12A 0.9800 . . no C12D H12B 0.9800 . . no C12D H12C 0.9800 . . no C13D H13A 0.9800 . . no C13D H13B 0.9800 . . no C13D H13C 0.9800 . . no C14 H14 0.9500 . . no C16 H16 1.0000 . . no C17 H17A 0.9800 . . no C17 H17B 0.9800 . . no C17 H17C 0.9800 . . no C18 H18A 0.9800 . . no C18 H18B 0.9800 . . no C18 H18C 0.9800 . . no C19 H19A 0.9800 . . no C19 H19B 0.9800 . . no C19 H19C 0.9800 . . no C20A H20A 1.0000 . . no C20D H20D 1.0000 . . no C21A H21C 0.9800 . . no C21A H21A 0.9800 . . no C21A H21B 0.9800 . . no C21D H21E 0.9800 . . no C21D H21D 0.9800 . . no C21D H21F 0.9800 . . no C22A H22C 0.9800 . . no C22A H22A 0.9800 . . no C22A H22B 0.9800 . . no C22D H22E 0.9800 . . no C22D H22D 0.9800 . . no C22D H22F 0.9800 . . no C24 H24 1.0000 . . no C25 H25A 0.9800 . . no C25 H25B 0.9800 . . no C25 H25C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C26 H26C 0.9800 . . no C28 H28A 0.9800 . . no C28 H28B 0.9800 . . no C28 H28C 0.9800 . . no C30 H30B 0.9800 . . no C30 H30A 0.9800 . . no C30 H30C 0.9800 . . no C31 H31 1.0000 . . no C32 H32C 0.9800 . . no C32 H32A 0.9800 . . no C32 H32B 0.9800 . . no C33 H33A 0.9800 . . no C33 H33B 0.9800 . . no C33 H33C 0.9800 . . no C35A H35A 1.0000 . . no C35D H35D 1.0000 . . no C36A H36B 0.9800 . . no C36A H36C 0.9800 . . no C36A H36A 0.9800 . . no C36D H36D 0.9800 . . no C36D H36E 0.9800 . . no C36D H36F 0.9800 . . no C37A H37C 0.9800 . . no C37A H37A 0.9800 . . no C37A H37B 0.9800 . . no C37D H37E 0.9800 . . no C37D H37D 0.9800 . . no C37D H37F 0.9800 . . no C39 H39C 0.9800 . . no C39 H39A 0.9800 . . no C39 H39B 0.9800 . . no C41 H41A 0.9800 . . no C41 H41C 0.9800 . . no C41 H41B 0.9800 . . no C42 H42 1.0000 . . no C43 H43C 0.9800 . . no C43 H43A 0.9800 . . no C43 H43B 0.9800 . . no C44 H44C 0.9800 . . no C44 H44B 0.9800 . . no C44 H44A 0.9800 . . no C46 H46 1.0000 . . no C47 H47B 0.9800 . . no C47 H47A 0.9800 . . no C47 H47C 0.9800 . . no C48 H48C 0.9800 . . no C48 H48A 0.9800 . . no C48 H48B 0.9800 . . no C49 H49 0.9500 . . no C50 H50 1.0000 . . no C51 H51A 0.9800 . . no C51 H51B 0.9800 . . no C51 H51C 0.9800 . . no C52 H52C 0.9800 . . no C52 H52A 0.9800 . . no C52 H52B 0.9800 . . no C53D C54D 1.547(7) . . no C54D C55D 1.518(6) . . no C55D C56D 1.529(6) . . no C56D C57D 1.477(6) . . no C57D C58D 1.534(7) . . no C53D H53D 0.9800 . . no C53D H53E 0.9800 . . no C53D H53F 0.9800 . . no C54D H54D 0.9900 . . no C54D H54E 0.9900 . . no C55D H55D 0.9900 . . no C55D H55E 0.9900 . . no C56D H56D 0.9900 . . no C56D H56E 0.9900 . . no C57D H57D 0.9900 . . no C57D H57E 0.9900 . . no C58D H58D 0.9800 . . no C58D H58E 0.9800 . . no C58D H58F 0.9800 . . no C53A C54A 1.55(2) . . no C54A C55A 1.516(18) . . no C55A C56A 1.529(19) . . no C56A C57A 1.477(17) . . no C57A C58A 1.54(2) . . no C53A H53A 0.9800 . . no C53A H53B 0.9800 . . no C53A H53C 0.9800 . . no C54A H54A 0.9900 . . no C54A H54B 0.9900 . . no C55A H55A 0.9900 . . no C55A H55B 0.9900 . . no C56A H56A 0.9900 . . no C56A H56B 0.9900 . . no C57A H57A 0.9900 . . no C57A H57B 0.9900 . . no C58A H58A 0.9800 . . no C58A H58B 0.9800 . . no C58A H58C 0.9800 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C16 H16 O2D 1.0000 2.5700 3.321(3) 132.00 . yes C21D H21E O1D 0.9800 2.5700 3.292(9) 131.00 . yes C24 H24 O1D 1.0000 2.2100 3.177(8) 163.00 . yes C24 H24 O3A 1.0000 2.1900 3.13(3) 157.00 . yes C42 H42 O1D 1.0000 2.2100 3.176(8) 161.00 . yes C42 H42 O3A 1.0000 2.3300 3.29(3) 159.00 . yes C47 H47A O1D 0.9800 2.5600 3.302(7) 133.00 . yes C50 H50 O2D 1.0000 2.4500 3.242(3) 136.00 . yes 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 O1D Al1D Al2D O2D -179.7(5) . . . . no O1D Al1D Al2D C7 82.3(4) . . . . no O1D Al1D Al2D C34 -92.2(4) . . . . no O2D Al1D Al2D O1D 179.7(5) . . . . no O2D Al1D Al2D C7 -98.0(3) . . . . no O2D Al1D Al2D C34 87.6(3) . . . . no C6 Al1D Al2D O1D 81.0(5) . . . . no C6 Al1D Al2D O2D -98.8(4) . . . . no C6 Al1D Al2D C7 163.2(3) . . . . no C6 Al1D Al2D C34 -11.2(5) . . . . no C23 Al1D Al2D O1D -89.8(4) . . . . no C23 Al1D Al2D O2D 90.5(3) . . . . no C23 Al1D Al2D C7 -7.6(4) . . . . no C23 Al1D Al2D C34 178.0(2) . . . . no O2D Al1D O1D Al2D -0.2(3) . . . . no C6 Al1D O1D Al2D -126.4(4) . . . . no C23 Al1D O1D Al2D 111.5(4) . . . . no O1D Al1D O2D Al2D 0.2(3) . . . . no C6 Al1D O2D Al2D 116.7(4) . . . . no C23 Al1D O2D Al2D -110.6(3) . . . . no Al2D Al1D C6 C5 -99.7(4) . . . . no Al2D Al1D C6 C15 69.3(4) . . . . no O1D Al1D C6 C5 -49.4(5) . . . . no O1D Al1D C6 C15 119.5(4) . . . . no O2D Al1D C6 C5 -155.9(3) . . . . no O2D Al1D C6 C15 13.1(5) . . . . no C23 Al1D C6 C5 71.7(3) . . . . no C23 Al1D C6 C15 -119.4(3) . . . . no Al2D Al1D C23 N1 54.6(4) . . . . no Al2D Al1D C23 N2 -124.0(3) . . . . no O1D Al1D C23 N1 4.4(5) . . . . no O1D Al1D C23 N2 -174.2(3) . . . . no O2D Al1D C23 N1 103.4(3) . . . . no O2D Al1D C23 N2 -75.3(4) . . . . no C6 Al1D C23 N1 -118.0(3) . . . . no C6 Al1D C23 N2 63.4(4) . . . . no O2D Al2D O1D Al1D 0.2(4) . . . . no C7 Al2D O1D Al1D -126.3(3) . . . . no C34 Al2D O1D Al1D 108.9(3) . . . . no O1D Al2D O2D Al1D -0.2(4) . . . . no C7 Al2D O2D Al1D 117.0(3) . . . . no C34 Al2D O2D Al1D -110.6(3) . . . . no Al1D Al2D C7 C8 65.9(3) . . . . no Al1D Al2D C7 C45 -98.0(3) . . . . no O1D Al2D C7 C8 118.5(3) . . . . no O1D Al2D C7 C45 -45.4(4) . . . . no O2D Al2D C7 C8 9.9(4) . . . . no O2D Al2D C7 C45 -154.0(2) . . . . no C34 Al2D C7 C8 -119.6(2) . . . . no C34 Al2D C7 C45 76.5(3) . . . . no Al1D Al2D C34 N4 -119.1(3) . . . . no Al1D Al2D C34 N5 47.8(3) . . . . no O1D Al2D C34 N4 -171.3(3) . . . . no O1D Al2D C34 N5 -4.5(4) . . . . no O2D Al2D C34 N4 -71.5(3) . . . . no O2D Al2D C34 N5 95.3(3) . . . . no C7 Al2D C34 N4 65.6(3) . . . . no C7 Al2D C34 N5 -127.6(2) . . . . no C24 N1 C23 Al1D -3.0(4) . . . . no C24 N1 C23 N2 175.8(2) . . . . no C27 N1 C23 Al1D -179.9(3) . . . . no C27 N1 C23 N2 -1.1(3) . . . . no C23 N1 C24 C25 119.2(2) . . . . no C23 N1 C24 C26 -113.0(2) . . . . no C27 N1 C24 C25 -64.5(3) . . . . no C27 N1 C24 C26 63.4(3) . . . . no C23 N1 C27 C28 -177.3(3) . . . . no C23 N1 C27 C29 1.2(3) . . . . no C24 N1 C27 C28 6.0(4) . . . . no C24 N1 C27 C29 -175.5(2) . . . . no C29 N2 C23 Al1D 179.6(3) . . . . no C29 N2 C23 N1 0.6(3) . . . . no C31 N2 C23 Al1D -1.6(4) . . . . no C31 N2 C23 N1 179.4(2) . . . . no C23 N2 C29 C27 0.1(3) . . . . no C23 N2 C29 C30 -179.8(2) . . . . no C31 N2 C29 C27 -178.6(2) . . . . no C31 N2 C29 C30 1.5(4) . . . . no C23 N2 C31 C32 123.9(3) . . . . no C23 N2 C31 C33 -107.9(3) . . . . no C29 N2 C31 C32 -57.5(3) . . . . no C29 N2 C31 C33 70.7(3) . . . . no C35A N4 C34 Al2D -7.4(5) . . . . no C35A N4 C34 N5 -177.1(5) . . . . no C38 N4 C34 Al2D 169.0(2) . . . . no C38 N4 C34 N5 -0.7(3) . . . . no C34 N4 C35A C36A 99.3(8) . . . . no C34 N4 C35A C37A -129.9(7) . . . . no C38 N4 C35A C36A -76.4(6) . . . . no C38 N4 C35A C37A 54.4(11) . . . . no C34 N4 C38 C39 -179.3(2) . . . . no C34 N4 C38 C40 1.1(3) . . . . no C35A N4 C38 C39 -3.3(6) . . . . no C35A N4 C38 C40 177.1(5) . . . . no C40 N5 C34 Al2D -168.5(2) . . . . no C40 N5 C34 N4 0.1(3) . . . . no C42 N5 C34 Al2D 12.6(4) . . . . no C42 N5 C34 N4 -178.8(2) . . . . no C34 N5 C40 C38 0.6(3) . . . . no C34 N5 C40 C41 -179.2(3) . . . . no C42 N5 C40 C38 179.4(2) . . . . no C42 N5 C40 C41 -0.3(4) . . . . no C34 N5 C42 C43 -125.5(2) . . . . no C34 N5 C42 C44 106.7(2) . . . . no C40 N5 C42 C43 55.7(3) . . . . no C40 N5 C42 C44 -72.0(3) . . . . no C1 C2 C3 C4 96.0(3) . . . . no C1 C2 C3 C14 -82.8(3) . . . . no C19 C2 C3 C4 -29.8(4) . . . . no C19 C2 C3 C14 151.4(3) . . . . no C2 C3 C4 C5 -178.1(2) . . . . no C14 C3 C4 C5 0.6(4) . . . . no C2 C3 C14 C15 179.0(2) . . . . no C4 C3 C14 C15 0.2(4) . . . . no C3 C4 C5 C6 -0.7(4) . . . . no C3 C4 C5 C20D 177.7(4) . . . . no C4 C5 C6 Al1D 169.5(3) . . . . no C4 C5 C6 C15 -0.2(3) . . . . no C20D C5 C6 Al1D -8.7(5) . . . . no C20D C5 C6 C15 -178.4(4) . . . . no C4 C5 C20D C21D -74.4(10) . . . . no C4 C5 C20D C22D 49.1(13) . . . . no C6 C5 C20D C21D 103.9(12) . . . . no C6 C5 C20D C22D -132.6(10) . . . . no Al1D C6 C15 C14 -168.3(3) . . . . no Al1D C6 C15 C16 10.3(4) . . . . no C5 C6 C15 C14 1.0(3) . . . . no C5 C6 C15 C16 179.6(2) . . . . no Al2D C7 C8 C9 -161.6(2) . . . . no Al2D C7 C8 C50 16.2(3) . . . . no C45 C7 C8 C9 2.8(3) . . . . no C45 C7 C8 C50 -179.5(2) . . . . no Al2D C7 C45 C46 -16.2(3) . . . . no Al2D C7 C45 C49 161.8(2) . . . . no C8 C7 C45 C46 179.3(2) . . . . no C8 C7 C45 C49 -2.8(3) . . . . no C7 C8 C9 C10 -0.2(4) . . . . no C50 C8 C9 C10 -178.0(2) . . . . no C7 C8 C50 C51 -108.2(3) . . . . no C7 C8 C50 C52 126.0(2) . . . . no C9 C8 C50 C51 69.6(3) . . . . no C9 C8 C50 C52 -56.3(3) . . . . no C8 C9 C10 C11D 174.6(2) . . . . no C8 C9 C10 C49 -2.5(4) . . . . no C9 C10 C11D C12D -101.3(3) . . . . no C9 C10 C11D C13D 134.0(3) . . . . no C49 C10 C11D C12D 75.7(3) . . . . no C49 C10 C11D C13D -49.1(4) . . . . no C9 C10 C49 C45 2.5(4) . . . . no C11D C10 C49 C45 -174.6(3) . . . . no C3 C14 C15 C6 -1.0(4) . . . . no C3 C14 C15 C16 -179.7(2) . . . . no C6 C15 C16 C17 135.4(3) . . . . no C6 C15 C16 C18 -100.4(3) . . . . no C14 C15 C16 C17 -45.9(3) . . . . no C14 C15 C16 C18 78.3(3) . . . . no N1 C27 C29 N2 -0.8(3) . . . . no N1 C27 C29 C30 179.1(3) . . . . no C28 C27 C29 N2 177.6(3) . . . . no C28 C27 C29 C30 -2.5(5) . . . . no N4 C38 C40 N5 -1.0(3) . . . . no N4 C38 C40 C41 178.8(3) . . . . no C39 C38 C40 N5 179.5(3) . . . . no C39 C38 C40 C41 -0.8(5) . . . . no C7 C45 C46 C47 106.6(2) . . . . no C7 C45 C46 C48 -127.6(2) . . . . no C49 C45 C46 C47 -71.4(3) . . . . no C49 C45 C46 C48 54.4(3) . . . . no C7 C45 C49 C10 0.1(4) . . . . no C46 C45 C49 C10 178.2(2) . . . . no C53D C54D C55D C56D -178.7(4) . . . . no C54D C55D C56D C57D 176.8(4) . . . . no C55D C56D C57D C58D -174.1(4) . . . . no