#------------------------------------------------------------------------------ #$Date: 2020-04-22 01:11:50 +0300 (Wed, 22 Apr 2020) $ #$Revision: 250995 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557841.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_1557841 loop_ _publ_author_name 'Weetman, Catherine' 'Porzelt, Amelie' 'Bag, Prasenjit' 'Hanusch, Franziska' 'Inoue, Shigeyoshi' _publ_section_title ; Dialumenes -- Aryl vs. Silyl Stabilization for Small Molecule Activation and Catalysis ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D0SC01561J _journal_year 2020 _chemical_compound_source 'see text' _chemical_formula_moiety 'C52 H86 Al2 N4, 0.5(C6 H14)' _chemical_formula_sum 'C55 H93 Al2 N4' _chemical_formula_weight 864.29 _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 109.512(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 35.126(3) _cell_length_b 15.4352(11) _cell_length_c 21.8147(17) _cell_measurement_reflns_used 9205 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.3759 _cell_measurement_theta_min 2.2154 _cell_volume 11148.2(15) _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 100 _diffrn_detector ' CMOS plate ' _diffrn_detector_area_resol_mean 16 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _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 0.0431 _diffrn_reflns_av_unetI/netI 0.0118 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 226432 _diffrn_reflns_reduction_process ; ; _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_min 2.27 _exptl_absorpt_coefficient_mu 0.088 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.7276 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_crystal_colour 'dark black' _exptl_crystal_density_diffrn 1.030 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description block _exptl_crystal_F_000 3816 _exptl_crystal_size_max 0.173 _exptl_crystal_size_mid 0.133 _exptl_crystal_size_min 0.128 _refine_diff_density_max 1.489 _refine_diff_density_min -0.343 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 605 _refine_ls_number_reflns 10196 _refine_ls_number_restraints 93 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.0536 _refine_ls_R_factor_gt 0.0471 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0680P)^2^+17.4610P] WHERE P=(FO^2^+2FC^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1268 _refine_ls_wR_factor_ref 0.1328 _reflns_number_gt 8993 _reflns_number_total 10196 _reflns_threshold_expression I>2\s(I) _cod_data_source_file d0sc01561j2.cif _cod_data_source_block WeeCa9 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1557841 _shelx_res_file ; TITL WeeCa9_0ma_a.res in C2/c WeeCa9_0ma.res created by SHELXL-2016/6 at 17:22:50 on 25-Oct-2019 CELL 0.71073 35.1261 15.4352 21.8147 90.000 109.512 90.000 ZERR 8.00 0.0032 0.0011 0.0017 0.000 0.004 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N AL UNIT 440 744 32 16 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.140 SIZE 0.128 0.133 0.173 L.S. 2 FMAP 2 ACTA HTAB CONF OMIT 0 0 2 ! affected by beamstop OMIT -3 1 1 ! affected by beamstop OMIT 14 0 0 ! affected by beamstop OMIT 12 0 0 ! affected by beamstop PLAN 5 BOND $H WGHT 0.068000 17.460999 FVAR 0.25214 0.76651 0.26515 AL1 4 0.363610 0.225138 0.498337 11.00000 0.02654 0.01194 = 0.01873 -0.00029 0.01096 -0.00046 C1 1 0.376692 0.106618 0.540392 11.00000 0.01695 0.01383 = 0.01740 -0.00031 0.00939 0.00079 AL2 4 0.379283 0.267620 0.403454 11.00000 0.03874 0.01142 = 0.02123 -0.00034 0.01571 -0.00032 C2 1 0.350663 0.034322 0.519497 11.00000 0.01681 0.01635 = 0.01836 0.00061 0.00877 0.00067 N3 3 0.384617 0.392325 0.583198 11.00000 0.03032 0.01594 = 0.01935 -0.00306 0.00908 -0.00097 C3 1 0.362317 -0.047893 0.545901 11.00000 0.01959 0.01501 = 0.02231 0.00007 0.00915 -0.00234 AFIX 43 H3 2 0.344467 -0.095295 0.530164 11.00000 -1.20000 AFIX 0 N4 3 0.337834 0.317306 0.601433 11.00000 0.02114 0.01843 = 0.01546 0.00145 0.00587 0.00554 C4 1 0.399137 -0.062620 0.594398 11.00000 0.02175 0.01591 = 0.02081 0.00279 0.01170 0.00292 N5 3 0.394979 0.095242 0.346400 11.00000 0.02165 0.01628 = 0.02263 -0.00426 0.00925 -0.00078 C5 1 0.424874 0.007607 0.615196 11.00000 0.01730 0.01996 = 0.01739 0.00158 0.00575 0.00256 AFIX 43 H5 2 0.450264 -0.000670 0.648273 11.00000 -1.20000 AFIX 0 C6 1 0.414397 0.090275 0.588713 11.00000 0.01881 0.01622 = 0.01765 -0.00244 0.00979 0.00072 N6 3 0.347125 0.165420 0.276106 11.00000 0.02281 0.01532 = 0.02136 -0.00218 0.01191 -0.00154 C8 1 0.307661 0.002440 0.403286 11.00000 0.02552 0.05792 = 0.02250 -0.00159 0.00172 0.00446 AFIX 137 H8A 2 0.314503 -0.059165 0.410176 11.00000 -1.50000 H8B 2 0.327135 0.031400 0.386838 11.00000 -1.50000 H8C 2 0.280434 0.008561 0.371561 11.00000 -1.50000 AFIX 0 C7 1 0.309082 0.043758 0.467594 11.00000 0.01704 0.01818 = 0.02549 0.00239 0.00490 -0.00077 AFIX 13 H7 2 0.303921 0.107138 0.459439 11.00000 -1.20000 AFIX 0 C9 1 0.275681 0.008233 0.490532 11.00000 0.01827 0.04079 = 0.03842 0.00834 0.00860 -0.00178 AFIX 137 H9A 2 0.277411 0.035258 0.532028 11.00000 -1.50000 H9B 2 0.278796 -0.054642 0.496288 11.00000 -1.50000 H9C 2 0.249345 0.021224 0.458038 11.00000 -1.50000 AFIX 0 C20 1 0.409577 0.503439 0.522404 11.00000 0.04588 0.02881 = 0.02678 0.00006 0.00847 -0.01423 AFIX 137 H20A 2 0.416221 0.550302 0.554560 11.00000 -1.50000 H20B 2 0.381090 0.507737 0.495271 11.00000 -1.50000 H20C 2 0.426578 0.508285 0.494932 11.00000 -1.50000 AFIX 0 C21 1 0.458548 0.410810 0.609018 11.00000 0.03512 0.02490 = 0.04492 -0.00223 0.00996 -0.00836 AFIX 137 H21A 2 0.461819 0.353886 0.630045 11.00000 -1.50000 H21B 2 0.461194 0.456186 0.641606 11.00000 -1.50000 H21C 2 0.479391 0.418693 0.588821 11.00000 -1.50000 AFIX 0 C22 1 0.388722 0.524943 0.656431 11.00000 0.07030 0.02834 = 0.03869 -0.01772 0.02171 -0.00775 AFIX 137 H22A 2 0.418248 0.523894 0.669237 11.00000 -1.50000 H22B 2 0.380842 0.536395 0.694731 11.00000 -1.50000 H22C 2 0.377984 0.570676 0.624095 11.00000 -1.50000 AFIX 0 C23 1 0.319171 0.414132 0.682731 11.00000 0.04080 0.04271 = 0.02261 -0.00387 0.01275 0.01441 AFIX 137 H23A 2 0.332275 0.462342 0.711205 11.00000 -1.50000 H23B 2 0.318116 0.363532 0.709251 11.00000 -1.50000 H23C 2 0.291667 0.430940 0.656354 11.00000 -1.50000 AFIX 0 C24 1 0.310014 0.244302 0.598282 11.00000 0.02082 0.02432 = 0.02397 0.00312 0.00990 0.00312 AFIX 13 H24 2 0.309955 0.208129 0.560221 11.00000 -1.20000 AFIX 0 C25 1 0.325867 0.186672 0.657893 11.00000 0.03143 0.03538 = 0.03877 0.01562 0.01175 0.00269 AFIX 137 H25A 2 0.327541 0.220109 0.696898 11.00000 -1.50000 H25B 2 0.352772 0.165196 0.661419 11.00000 -1.50000 H25C 2 0.307511 0.137540 0.653810 11.00000 -1.50000 AFIX 0 C26 1 0.266635 0.273108 0.585091 11.00000 0.02279 0.04321 = 0.03437 -0.00120 0.00997 0.00698 AFIX 137 H26A 2 0.263975 0.298116 0.624755 11.00000 -1.50000 H26B 2 0.248587 0.223075 0.571566 11.00000 -1.50000 H26C 2 0.259369 0.316709 0.550446 11.00000 -1.50000 AFIX 0 C27 1 0.378764 0.386464 0.364621 11.00000 0.02483 0.01355 = 0.01405 -0.00075 0.00676 -0.00154 C28 1 0.347285 0.447395 0.355690 11.00000 0.02425 0.01590 = 0.01456 -0.00102 0.00837 -0.00140 C29 1 0.353903 0.535609 0.347991 11.00000 0.02372 0.01597 = 0.01728 0.00052 0.00800 0.00270 AFIX 43 H29 2 0.332365 0.575271 0.342764 11.00000 -1.20000 AFIX 0 C30 1 0.390772 0.566899 0.347747 11.00000 0.02527 0.01437 = 0.01702 0.00149 0.00716 -0.00096 C31 1 0.421302 0.506730 0.352728 11.00000 0.02132 0.01782 = 0.02365 0.00052 0.00843 -0.00213 AFIX 43 H31 2 0.446463 0.526214 0.350508 11.00000 -1.20000 AFIX 0 C32 1 0.415677 0.418633 0.360895 11.00000 0.02283 0.01600 = 0.01705 -0.00067 0.00504 0.00045 C33 1 0.305272 0.419779 0.353829 11.00000 0.02558 0.01713 = 0.02756 -0.00132 0.01400 -0.00170 AFIX 13 H33 2 0.305303 0.355123 0.356756 11.00000 -1.20000 AFIX 0 C34 1 0.272863 0.445043 0.289583 11.00000 0.02338 0.03119 = 0.03592 0.00045 0.01100 -0.00147 AFIX 137 H34A 2 0.270645 0.508303 0.286556 11.00000 -1.50000 H34B 2 0.246843 0.420320 0.287941 11.00000 -1.50000 H34C 2 0.280367 0.422669 0.253148 11.00000 -1.50000 AFIX 0 C35 1 0.294529 0.454983 0.411574 11.00000 0.03545 0.02777 = 0.03790 -0.00476 0.02444 -0.00409 AFIX 137 H35A 2 0.313289 0.431263 0.452090 11.00000 -1.50000 H35B 2 0.266873 0.437903 0.407203 11.00000 -1.50000 H35C 2 0.296545 0.518325 0.412407 11.00000 -1.50000 AFIX 0 C36 1 0.398213 0.663656 0.345050 11.00000 0.02834 0.01349 = 0.02847 0.00196 0.01032 -0.00093 AFIX 13 H36 2 0.371426 0.693488 0.332387 11.00000 -1.20000 AFIX 0 C37 1 0.423709 0.697131 0.412235 11.00000 0.06107 0.02027 = 0.03104 -0.00476 0.01847 -0.01057 AFIX 137 H37A 2 0.450577 0.670579 0.425135 11.00000 -1.50000 H37B 2 0.410567 0.682027 0.443974 11.00000 -1.50000 H37C 2 0.426318 0.760233 0.410634 11.00000 -1.50000 AFIX 0 C38 1 0.418306 0.688362 0.295515 11.00000 0.04026 0.01884 = 0.02752 0.00310 0.01166 -0.00827 AFIX 137 H38A 2 0.445329 0.662590 0.308163 11.00000 -1.50000 H38B 2 0.420518 0.751562 0.294026 11.00000 -1.50000 H38C 2 0.401998 0.666827 0.252491 11.00000 -1.50000 AFIX 0 C39 1 0.451147 0.357873 0.367957 11.00000 0.02342 0.01668 = 0.03112 -0.00053 0.00806 0.00152 AFIX 13 H39 2 0.440767 0.297353 0.366781 11.00000 -1.20000 AFIX 0 C40 1 0.484251 0.369821 0.433856 11.00000 0.02576 0.03303 = 0.03528 0.00035 0.00481 0.00752 AFIX 137 H40A 2 0.473201 0.357914 0.468728 11.00000 -1.50000 H40B 2 0.494279 0.429520 0.437740 11.00000 -1.50000 H40C 2 0.506499 0.329690 0.437352 11.00000 -1.50000 AFIX 0 C41 1 0.468161 0.366107 0.312166 11.00000 0.03431 0.02853 = 0.03798 -0.00364 0.01669 0.00581 AFIX 137 H41A 2 0.489129 0.322190 0.317139 11.00000 -1.50000 H41B 2 0.479844 0.423933 0.313000 11.00000 -1.50000 H41C 2 0.446408 0.357474 0.270620 11.00000 -1.50000 AFIX 0 C42 1 0.373599 0.170302 0.337561 11.00000 0.02145 0.01453 = 0.02148 -0.00085 0.01194 -0.00158 C43 1 0.382090 0.044287 0.290299 11.00000 0.02597 0.01718 = 0.02661 -0.00772 0.01331 -0.00317 C44 1 0.351904 0.088122 0.246385 11.00000 0.02525 0.01857 = 0.02376 -0.00672 0.01378 -0.00487 C45 1 0.428932 0.077540 0.407002 11.00000 0.02484 0.02237 = 0.02603 -0.00514 0.00487 0.00463 AFIX 13 H45 2 0.426982 0.121557 0.439459 11.00000 -1.20000 AFIX 0 C46 1 0.426466 -0.010523 0.436450 11.00000 0.03393 0.02885 = 0.03036 0.00246 0.01278 0.00987 AFIX 137 H46A 2 0.444765 -0.011881 0.481589 11.00000 -1.50000 H46B 2 0.434311 -0.055621 0.411374 11.00000 -1.50000 H46C 2 0.398731 -0.020912 0.435396 11.00000 -1.50000 AFIX 0 C47 1 0.469017 0.093512 0.396598 11.00000 0.02357 0.02666 = 0.05088 -0.00215 0.00721 0.00234 AFIX 137 H47A 2 0.491141 0.085676 0.437821 11.00000 -1.50000 H47B 2 0.469619 0.152794 0.380864 11.00000 -1.50000 H47C 2 0.472146 0.052366 0.364398 11.00000 -1.50000 AFIX 0 C48 1 0.399156 -0.042034 0.282437 11.00000 0.03730 0.02383 = 0.03762 -0.01194 0.01117 0.00441 AFIX 137 H48A 2 0.388364 -0.086465 0.304230 11.00000 -1.50000 H48B 2 0.428652 -0.040340 0.301858 11.00000 -1.50000 H48C 2 0.391644 -0.055911 0.236068 11.00000 -1.50000 AFIX 0 C49 1 0.326836 0.060915 0.179258 11.00000 0.03379 0.02638 = 0.02603 -0.00809 0.01025 -0.00328 AFIX 137 H49A 2 0.300845 0.038532 0.179811 11.00000 -1.50000 H49B 2 0.341019 0.015516 0.164018 11.00000 -1.50000 H49C 2 0.322212 0.110862 0.149939 11.00000 -1.50000 AFIX 0 C50 1 0.317812 0.235693 0.248458 11.00000 0.02696 0.02099 = 0.02235 -0.00133 0.00808 0.00336 AFIX 13 H50 2 0.320900 0.277854 0.284608 11.00000 -1.20000 AFIX 0 C51 1 0.328547 0.284913 0.196108 11.00000 0.05297 0.02896 = 0.03384 0.00842 0.01861 0.00838 AFIX 137 H51A 2 0.356468 0.305640 0.213836 11.00000 -1.50000 H51B 2 0.310294 0.334448 0.181572 11.00000 -1.50000 H51C 2 0.325800 0.246380 0.159171 11.00000 -1.50000 AFIX 0 C52 1 0.274503 0.203725 0.227921 11.00000 0.02781 0.03719 = 0.04825 -0.00282 0.00838 0.00491 AFIX 137 H52A 2 0.256054 0.253306 0.216141 11.00000 -1.50000 H52B 2 0.270192 0.172119 0.264011 11.00000 -1.50000 H52C 2 0.269295 0.165106 0.190349 11.00000 -1.50000 AFIX 0 Part 1 21.000 SIMU 0.001 C53A > C55A C53D > C55D DELU 0.005 C53A > C55A C53D > C55D RIGU 0.01 C53A > C55A C53D > C55D SAME 0.001 C53D C54D C55D C53A C54A C55A C53A 1 0.320745 0.709403 0.445185 21.00000 0.05105 0.04489 = 0.05732 -0.01454 0.01567 -0.00593 AFIX 137 H53A 2 0.303917 0.676390 0.407495 21.00000 -1.50000 H53B 2 0.347604 0.682941 0.462037 21.00000 -1.50000 H53C 2 0.323254 0.769274 0.432076 21.00000 -1.50000 AFIX 0 C54A 1 0.301871 0.708806 0.496274 21.00000 0.05162 0.04410 = 0.05504 -0.00988 0.01322 -0.00704 AFIX 23 H54A 2 0.318919 0.742893 0.533874 21.00000 -1.20000 H54B 2 0.301084 0.648449 0.511159 21.00000 -1.20000 AFIX 0 C55A 1 0.259866 0.745062 0.474553 21.00000 0.05113 0.04305 = 0.05355 -0.00875 0.01408 -0.00694 AFIX 23 H55A 2 0.242539 0.707184 0.439745 21.00000 -1.20000 H55B 2 0.260507 0.802698 0.455010 21.00000 -1.20000 AFIX 0 Part 2 -21.000 C53D 1 0.329650 0.651992 0.511890 -21.00000 0.05270 0.04537 = 0.05772 -0.01229 0.01235 -0.00575 AFIX 137 H53D 2 0.339836 0.618944 0.482262 -21.00000 -1.50000 H53E 2 0.327184 0.613623 0.546161 -21.00000 -1.50000 H53F 2 0.348468 0.699113 0.531542 -21.00000 -1.50000 AFIX 0 C54D 1 0.289703 0.688563 0.475318 -21.00000 0.05170 0.04382 = 0.05493 -0.01051 0.01333 -0.00674 AFIX 23 H54D 2 0.271542 0.640922 0.452762 -21.00000 -1.20000 H54E 2 0.292651 0.728532 0.441693 -21.00000 -1.20000 AFIX 0 C55D 1 0.270499 0.736528 0.517176 -21.00000 0.05137 0.04350 = 0.05419 -0.01006 0.01350 -0.00697 AFIX 23 H55D 2 0.270624 0.698887 0.553988 -21.00000 -1.20000 H55E 2 0.286967 0.788383 0.535450 -21.00000 -1.20000 AFIX 0 Part 0 C10 1 0.409829 -0.153916 0.621069 11.00000 0.02378 0.01787 = 0.03224 0.00694 0.01114 0.00175 AFIX 13 H10 2 0.384569 -0.180741 0.623956 11.00000 -1.20000 AFIX 0 C11 1 0.423410 -0.208728 0.574020 11.00000 0.04013 0.01901 = 0.04342 -0.00096 0.01252 0.00699 AFIX 137 H11A 2 0.427459 -0.268719 0.589563 11.00000 -1.50000 H11B 2 0.448822 -0.185675 0.571423 11.00000 -1.50000 H11C 2 0.402680 -0.207027 0.530828 11.00000 -1.50000 AFIX 0 C12 1 0.441387 -0.157499 0.688921 11.00000 0.04903 0.02731 = 0.03306 0.01285 0.00969 0.01311 AFIX 137 H12A 2 0.444525 -0.217460 0.704591 11.00000 -1.50000 H12B 2 0.432630 -0.121188 0.718582 11.00000 -1.50000 H12C 2 0.467282 -0.136152 0.687182 11.00000 -1.50000 AFIX 0 C13 1 0.444908 0.163027 0.614020 11.00000 0.01808 0.01676 = 0.02321 -0.00181 0.00545 -0.00045 AFIX 13 H13 2 0.433804 0.215149 0.586665 11.00000 -1.20000 AFIX 0 C14 1 0.485542 0.143773 0.606945 11.00000 0.03005 0.03032 = 0.07764 -0.01662 0.02895 -0.01093 AFIX 137 H14A 2 0.498180 0.094831 0.634980 11.00000 -1.50000 H14B 2 0.502967 0.194872 0.619710 11.00000 -1.50000 H14C 2 0.481757 0.129165 0.561570 11.00000 -1.50000 AFIX 0 C15 1 0.449123 0.186730 0.683270 11.00000 0.05729 0.05220 = 0.03368 -0.02088 0.01869 -0.03152 AFIX 137 H15A 2 0.468004 0.235271 0.697591 11.00000 -1.50000 H15B 2 0.459403 0.136729 0.711669 11.00000 -1.50000 H15C 2 0.422693 0.203544 0.685411 11.00000 -1.50000 AFIX 0 C16 1 0.363618 0.316892 0.566898 11.00000 0.01987 0.01435 = 0.01572 0.00195 0.00475 0.00337 C17 1 0.372036 0.439072 0.627718 11.00000 0.04060 0.01888 = 0.01865 -0.00437 0.00754 0.00471 C19 1 0.417097 0.416490 0.557252 11.00000 0.03458 0.02151 = 0.02757 -0.00751 0.01308 -0.01100 AFIX 13 H19 2 0.416653 0.372034 0.523675 11.00000 -1.20000 AFIX 0 C18 1 0.342692 0.392192 0.639181 11.00000 0.03242 0.02332 = 0.01503 -0.00124 0.00574 0.01000 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa9_0ma_a.res in C2/c REM R1 = 0.0471 for 8993 Fo > 4sig(Fo) and 0.0536 for all 10196 data REM 605 parameters refined using 93 restraints END WGHT 0.0680 17.4605 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.489, deepest hole -0.343, 1-sigma level 0.049 Q1 1 0.3331 0.2420 0.4293 11.00000 0.05 1.49 Q2 1 0.4085 0.2492 0.4711 11.00000 0.05 1.42 Q3 1 0.3096 0.7673 0.4104 11.00000 0.05 0.31 Q4 1 0.3914 0.2200 0.5267 11.00000 0.05 0.29 Q5 1 0.3296 0.0409 0.4915 11.00000 0.05 0.26 ; _shelx_res_checksum 69028 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 Al1 0.0265(3) 0.0119(2) 0.0187(2) -0.0003(2) 0.0110(2) -0.0005(2) Al2 0.0387(3) 0.0114(2) 0.0212(3) -0.0003(2) 0.0157(2) -0.0003(2) N3 0.0303(8) 0.0159(7) 0.0193(7) -0.0031(5) 0.0091(6) -0.0010(6) N4 0.0211(7) 0.0184(7) 0.0155(6) 0.0015(5) 0.0059(5) 0.0055(5) N5 0.0216(7) 0.0163(7) 0.0226(7) -0.0043(5) 0.0093(6) -0.0008(5) N6 0.0228(7) 0.0153(6) 0.0214(7) -0.0022(5) 0.0119(6) -0.0015(5) C1 0.0170(7) 0.0138(7) 0.0174(7) -0.0003(6) 0.0094(6) 0.0008(6) C2 0.0168(7) 0.0163(7) 0.0184(7) 0.0006(6) 0.0088(6) 0.0007(6) C3 0.0196(8) 0.0150(7) 0.0223(8) 0.0001(6) 0.0092(6) -0.0023(6) C4 0.0217(8) 0.0159(8) 0.0208(8) 0.0028(6) 0.0117(6) 0.0029(6) C5 0.0173(7) 0.0200(8) 0.0174(8) 0.0016(6) 0.0057(6) 0.0026(6) C6 0.0188(8) 0.0162(7) 0.0177(7) -0.0024(6) 0.0098(6) 0.0007(6) C7 0.0170(8) 0.0182(8) 0.0255(8) 0.0024(6) 0.0049(7) -0.0008(6) C8 0.0255(9) 0.0579(13) 0.0225(9) -0.0016(9) 0.0017(7) 0.0045(9) C9 0.0183(8) 0.0408(11) 0.0384(11) 0.0083(9) 0.0086(8) -0.0018(8) C10 0.0238(8) 0.0179(8) 0.0322(9) 0.0069(7) 0.0111(7) 0.0017(7) C11 0.0401(11) 0.0190(9) 0.0434(11) -0.0010(8) 0.0125(9) 0.0070(8) C12 0.0490(12) 0.0273(10) 0.0331(10) 0.0129(8) 0.0097(9) 0.0131(9) C13 0.0181(8) 0.0168(8) 0.0232(8) -0.0018(6) 0.0054(6) -0.0004(6) C14 0.0301(10) 0.0303(10) 0.0776(16) -0.0166(10) 0.0290(11) -0.0109(8) C15 0.0573(14) 0.0522(14) 0.0337(11) -0.0209(10) 0.0187(10) -0.0315(11) C16 0.0199(8) 0.0143(7) 0.0157(7) 0.0019(6) 0.0048(6) 0.0034(6) C17 0.0406(10) 0.0189(8) 0.0187(8) -0.0044(7) 0.0075(7) 0.0047(7) C18 0.0324(9) 0.0233(9) 0.0150(8) -0.0012(6) 0.0057(7) 0.0100(7) C19 0.0346(10) 0.0215(9) 0.0276(9) -0.0075(7) 0.0131(8) -0.0110(7) C20 0.0459(11) 0.0288(10) 0.0268(10) 0.0001(8) 0.0085(8) -0.0142(8) C21 0.0351(10) 0.0249(9) 0.0449(12) -0.0022(8) 0.0100(9) -0.0084(8) C22 0.0703(15) 0.0283(11) 0.0387(12) -0.0177(9) 0.0217(11) -0.0078(10) C23 0.0408(11) 0.0427(11) 0.0226(9) -0.0039(8) 0.0127(8) 0.0144(9) C24 0.0208(8) 0.0243(8) 0.0240(8) 0.0031(7) 0.0099(7) 0.0031(7) C25 0.0314(10) 0.0354(11) 0.0388(11) 0.0156(9) 0.0117(8) 0.0027(8) C26 0.0228(9) 0.0432(11) 0.0344(10) -0.0012(9) 0.0100(8) 0.0070(8) C27 0.0248(8) 0.0136(7) 0.0141(7) -0.0008(6) 0.0068(6) -0.0015(6) C28 0.0243(8) 0.0159(7) 0.0146(7) -0.0010(6) 0.0084(6) -0.0014(6) C29 0.0237(8) 0.0160(8) 0.0173(8) 0.0005(6) 0.0080(6) 0.0027(6) C30 0.0253(8) 0.0144(8) 0.0170(7) 0.0015(6) 0.0072(6) -0.0010(6) C31 0.0213(8) 0.0178(8) 0.0237(8) 0.0005(6) 0.0084(7) -0.0021(6) C32 0.0228(8) 0.0160(8) 0.0171(7) -0.0007(6) 0.0050(6) 0.0004(6) C33 0.0256(9) 0.0171(8) 0.0276(9) -0.0013(7) 0.0140(7) -0.0017(6) C34 0.0234(9) 0.0312(10) 0.0359(10) 0.0005(8) 0.0110(8) -0.0015(7) C35 0.0355(10) 0.0278(9) 0.0379(10) -0.0048(8) 0.0244(9) -0.0041(8) C36 0.0283(9) 0.0135(8) 0.0285(9) 0.0020(7) 0.0103(7) -0.0009(6) C37 0.0611(13) 0.0203(9) 0.0310(10) -0.0048(8) 0.0185(10) -0.0106(9) C38 0.0403(10) 0.0188(8) 0.0275(9) 0.0031(7) 0.0117(8) -0.0083(7) C39 0.0234(8) 0.0167(8) 0.0311(9) -0.0005(7) 0.0081(7) 0.0015(7) C40 0.0258(9) 0.0330(10) 0.0353(10) 0.0004(8) 0.0048(8) 0.0075(8) C41 0.0343(10) 0.0285(10) 0.0380(10) -0.0036(8) 0.0167(8) 0.0058(8) C42 0.0214(8) 0.0145(7) 0.0215(8) -0.0008(6) 0.0119(6) -0.0016(6) C43 0.0260(9) 0.0172(8) 0.0266(9) -0.0077(7) 0.0133(7) -0.0032(7) C44 0.0252(8) 0.0186(8) 0.0238(8) -0.0067(7) 0.0138(7) -0.0049(6) C45 0.0248(9) 0.0224(9) 0.0260(9) -0.0051(7) 0.0049(7) 0.0046(7) C46 0.0339(10) 0.0289(10) 0.0304(10) 0.0025(8) 0.0128(8) 0.0099(8) C47 0.0236(9) 0.0267(10) 0.0509(12) -0.0022(9) 0.0072(8) 0.0023(7) C48 0.0373(10) 0.0238(9) 0.0376(11) -0.0119(8) 0.0112(9) 0.0044(8) C49 0.0338(10) 0.0264(9) 0.0260(9) -0.0081(7) 0.0102(8) -0.0033(7) C50 0.0270(9) 0.0210(8) 0.0224(8) -0.0013(7) 0.0081(7) 0.0034(7) C51 0.0530(13) 0.0290(10) 0.0338(11) 0.0084(8) 0.0186(9) 0.0084(9) C52 0.0278(10) 0.0372(11) 0.0482(12) -0.0028(9) 0.0084(9) 0.0049(8) C53A 0.0511(13) 0.0449(12) 0.0573(14) -0.0145(11) 0.0157(11) -0.0059(10) C54A 0.0516(12) 0.0441(11) 0.0550(13) -0.0099(10) 0.0132(10) -0.0070(9) C55A 0.0511(12) 0.0430(11) 0.0536(13) -0.0088(10) 0.0141(10) -0.0069(9) C53D 0.0527(15) 0.0454(15) 0.0577(16) -0.0123(14) 0.0124(14) -0.0057(13) C54D 0.0517(12) 0.0438(11) 0.0549(13) -0.0105(10) 0.0133(11) -0.0067(10) C55D 0.0514(13) 0.0435(12) 0.0542(14) -0.0101(11) 0.0135(11) -0.0070(10) 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 Al1 Al Uani 0.36361(2) 0.22514(3) 0.49834(2) 1.000 0.0182(1) d . . . Al2 Al Uani 0.37928(2) 0.26762(3) 0.40345(2) 1.000 0.0223(2) d . . . N3 N Uani 0.38462(4) 0.39232(9) 0.58320(7) 1.000 0.0216(4) d . . . N4 N Uani 0.33783(4) 0.31731(9) 0.60143(6) 1.000 0.0184(4) d . . . N5 N Uani 0.39498(4) 0.09524(9) 0.34640(7) 1.000 0.0197(4) d . . . N6 N Uani 0.34712(4) 0.16542(8) 0.27611(6) 1.000 0.0187(4) d . . . C1 C Uani 0.37669(5) 0.10662(10) 0.54039(7) 1.000 0.0152(4) d . . . C2 C Uani 0.35066(5) 0.03432(10) 0.51950(7) 1.000 0.0164(4) d . . . C3 C Uani 0.36232(5) -0.04789(10) 0.54590(8) 1.000 0.0184(4) d . . . C4 C Uani 0.39914(5) -0.06262(10) 0.59440(8) 1.000 0.0183(5) d . . . C5 C Uani 0.42487(5) 0.00761(10) 0.61520(8) 1.000 0.0183(4) d . . . C6 C Uani 0.41440(5) 0.09027(10) 0.58871(7) 1.000 0.0166(4) d . . . C7 C Uani 0.30908(5) 0.04376(11) 0.46759(8) 1.000 0.0208(5) d . . . C8 C Uani 0.30766(6) 0.00244(15) 0.40329(9) 1.000 0.0369(6) d . . . C9 C Uani 0.27568(5) 0.00823(13) 0.49053(10) 1.000 0.0327(6) d . . . C10 C Uani 0.40983(5) -0.15392(11) 0.62107(9) 1.000 0.0242(5) d . . . C11 C Uani 0.42341(6) -0.20873(12) 0.57402(10) 1.000 0.0345(6) d . . . C12 C Uani 0.44139(7) -0.15750(13) 0.68892(10) 1.000 0.0375(6) d . . . C13 C Uani 0.44491(5) 0.16303(10) 0.61402(8) 1.000 0.0197(5) d . . . C14 C Uani 0.48554(6) 0.14377(14) 0.60695(13) 1.000 0.0432(7) d . . . C15 C Uani 0.44912(7) 0.18673(16) 0.68327(10) 1.000 0.0469(8) d . . . C16 C Uani 0.36362(5) 0.31689(10) 0.56690(7) 1.000 0.0169(4) d . . . C17 C Uani 0.37204(6) 0.43907(11) 0.62772(8) 1.000 0.0267(5) d . . . C18 C Uani 0.34269(5) 0.39219(11) 0.63918(8) 1.000 0.0241(5) d . . . C19 C Uani 0.41710(6) 0.41649(11) 0.55725(9) 1.000 0.0272(5) d . . . C20 C Uani 0.40958(6) 0.50344(12) 0.52240(9) 1.000 0.0348(6) d . . . C21 C Uani 0.45855(6) 0.41081(13) 0.60902(10) 1.000 0.0358(6) d . . . C22 C Uani 0.38872(8) 0.52494(13) 0.65643(11) 1.000 0.0449(7) d . . . C23 C Uani 0.31917(6) 0.41413(14) 0.68273(9) 1.000 0.0348(6) d . . . C24 C Uani 0.31001(5) 0.24430(11) 0.59828(8) 1.000 0.0224(5) d . . . C25 C Uani 0.32587(6) 0.18667(13) 0.65789(10) 1.000 0.0352(6) d . . . C26 C Uani 0.26664(5) 0.27311(14) 0.58509(10) 1.000 0.0334(6) d . . . C27 C Uani 0.37876(5) 0.38646(10) 0.36462(7) 1.000 0.0174(4) d . . . C28 C Uani 0.34728(5) 0.44740(10) 0.35569(7) 1.000 0.0178(4) d . . . C29 C Uani 0.35390(5) 0.53561(10) 0.34799(7) 1.000 0.0187(5) d . . . C30 C Uani 0.39077(5) 0.56690(10) 0.34775(8) 1.000 0.0189(4) d . . . C31 C Uani 0.42130(5) 0.50673(10) 0.35273(8) 1.000 0.0207(5) d . . . C32 C Uani 0.41568(5) 0.41863(10) 0.36089(8) 1.000 0.0191(4) d . . . C33 C Uani 0.30527(5) 0.41978(11) 0.35383(8) 1.000 0.0222(5) d . . . C34 C Uani 0.27286(5) 0.44504(12) 0.28958(9) 1.000 0.0299(6) d . . . C35 C Uani 0.29453(6) 0.45498(12) 0.41157(10) 1.000 0.0307(6) d . . . C36 C Uani 0.39821(5) 0.66366(10) 0.34505(8) 1.000 0.0232(5) d . . . C37 C Uani 0.42371(7) 0.69713(12) 0.41223(10) 1.000 0.0367(6) d . . . C38 C Uani 0.41831(6) 0.68836(11) 0.29552(9) 1.000 0.0288(5) d . . . C39 C Uani 0.45115(5) 0.35787(11) 0.36796(9) 1.000 0.0240(5) d . . . C40 C Uani 0.48425(6) 0.36982(13) 0.43386(9) 1.000 0.0327(6) d . . . C41 C Uani 0.46816(6) 0.36611(12) 0.31217(10) 1.000 0.0324(6) d . . . C42 C Uani 0.37360(5) 0.17030(10) 0.33756(8) 1.000 0.0180(4) d . . . C43 C Uani 0.38209(5) 0.04429(11) 0.29030(8) 1.000 0.0221(5) d . . . C44 C Uani 0.35190(5) 0.08812(10) 0.24638(8) 1.000 0.0211(5) d . . . C45 C Uani 0.42893(5) 0.07754(11) 0.40700(9) 1.000 0.0253(5) d . . . C46 C Uani 0.42647(6) -0.01052(12) 0.43645(9) 1.000 0.0306(6) d . . . C47 C Uani 0.46902(6) 0.09351(13) 0.39660(11) 1.000 0.0351(6) d . . . C48 C Uani 0.39916(6) -0.04203(12) 0.28244(10) 1.000 0.0332(6) d . . . C49 C Uani 0.32684(6) 0.06092(12) 0.17926(9) 1.000 0.0287(5) d . . . C50 C Uani 0.31781(5) 0.23569(11) 0.24846(8) 1.000 0.0235(5) d . . . C51 C Uani 0.32855(7) 0.28491(13) 0.19611(10) 1.000 0.0376(7) d . . . C52 C Uani 0.27450(6) 0.20372(14) 0.22792(11) 1.000 0.0388(6) d . . . C53A C Uani 0.32074(10) 0.7094(2) 0.44519(16) 0.767(3) 0.0517(8) d DUP A 1 C54A C Uani 0.30187(10) 0.7088(2) 0.49627(17) 0.767(3) 0.0514(7) d DUP A 1 C55A C Uani 0.25987(9) 0.7451(2) 0.47455(17) 0.767(3) 0.0501(7) d DUP A 1 C53D C Uani 0.3297(2) 0.6520(6) 0.5119(5) 0.233(3) 0.0535(9) d DUP A 2 C54D C Uani 0.2897(2) 0.6886(7) 0.4753(4) 0.233(3) 0.0513(7) d DUP A 2 C55D C Uani 0.2705(3) 0.7365(6) 0.5172(5) 0.233(3) 0.0507(8) d DUP A 2 H3 H Uiso 0.34447 -0.09529 0.53016 1.000 0.0220 c RU . . H5 H Uiso 0.45026 -0.00067 0.64827 1.000 0.0220 c RU . . H7 H Uiso 0.30392 0.10714 0.45944 1.000 0.0250 c RU . . H8A H Uiso 0.31450 -0.05917 0.41018 1.000 0.0550 c RU . . H8B H Uiso 0.32713 0.03140 0.38684 1.000 0.0550 c RU . . H8C H Uiso 0.28043 0.00856 0.37156 1.000 0.0550 c RU . . H9A H Uiso 0.27741 0.03526 0.53203 1.000 0.0490 c RU . . H9B H Uiso 0.27880 -0.05464 0.49629 1.000 0.0490 c RU . . H9C H Uiso 0.24935 0.02122 0.45804 1.000 0.0490 c RU . . H10 H Uiso 0.38457 -0.18074 0.62396 1.000 0.0290 c RU . . H11A H Uiso 0.42746 -0.26872 0.58956 1.000 0.0520 c RU . . H11B H Uiso 0.44882 -0.18567 0.57142 1.000 0.0520 c RU . . H11C H Uiso 0.40268 -0.20703 0.53083 1.000 0.0520 c RU . . H12A H Uiso 0.44453 -0.21746 0.70459 1.000 0.0560 c RU . . H12B H Uiso 0.43263 -0.12119 0.71858 1.000 0.0560 c RU . . H12C H Uiso 0.46728 -0.13615 0.68718 1.000 0.0560 c RU . . H13 H Uiso 0.43380 0.21515 0.58666 1.000 0.0240 c RU . . H14A H Uiso 0.49818 0.09483 0.63498 1.000 0.0650 c RU . . H14B H Uiso 0.50297 0.19487 0.61971 1.000 0.0650 c RU . . H14C H Uiso 0.48176 0.12916 0.56157 1.000 0.0650 c RU . . H15A H Uiso 0.46800 0.23527 0.69759 1.000 0.0700 c RU . . H15B H Uiso 0.45940 0.13673 0.71167 1.000 0.0700 c RU . . H15C H Uiso 0.42269 0.20354 0.68541 1.000 0.0700 c RU . . H19 H Uiso 0.41665 0.37203 0.52368 1.000 0.0330 c RU . . H20A H Uiso 0.41622 0.55030 0.55456 1.000 0.0520 c RU . . H20B H Uiso 0.38109 0.50774 0.49527 1.000 0.0520 c RU . . H20C H Uiso 0.42658 0.50828 0.49493 1.000 0.0520 c RU . . H21A H Uiso 0.46182 0.35389 0.63004 1.000 0.0540 c RU . . H21B H Uiso 0.46119 0.45619 0.64161 1.000 0.0540 c RU . . H21C H Uiso 0.47939 0.41869 0.58882 1.000 0.0540 c RU . . H22A H Uiso 0.41825 0.52389 0.66924 1.000 0.0670 c RU . . H22B H Uiso 0.38084 0.53640 0.69473 1.000 0.0670 c RU . . H22C H Uiso 0.37798 0.57068 0.62410 1.000 0.0670 c RU . . H23A H Uiso 0.33228 0.46234 0.71121 1.000 0.0520 c RU . . H23B H Uiso 0.31812 0.36353 0.70925 1.000 0.0520 c RU . . H23C H Uiso 0.29167 0.43094 0.65635 1.000 0.0520 c RU . . H24 H Uiso 0.30996 0.20813 0.56022 1.000 0.0270 c RU . . H25A H Uiso 0.32754 0.22011 0.69690 1.000 0.0530 c RU . . H25B H Uiso 0.35277 0.16520 0.66142 1.000 0.0530 c RU . . H25C H Uiso 0.30751 0.13754 0.65381 1.000 0.0530 c RU . . H26A H Uiso 0.26397 0.29812 0.62476 1.000 0.0500 c RU . . H26B H Uiso 0.24859 0.22308 0.57157 1.000 0.0500 c RU . . H26C H Uiso 0.25937 0.31671 0.55045 1.000 0.0500 c RU . . H29 H Uiso 0.33237 0.57527 0.34276 1.000 0.0220 c RU . . H31 H Uiso 0.44646 0.52621 0.35051 1.000 0.0250 c RU . . H33 H Uiso 0.30530 0.35512 0.35676 1.000 0.0270 c RU . . H34A H Uiso 0.27064 0.50830 0.28656 1.000 0.0450 c RU . . H34B H Uiso 0.24684 0.42032 0.28794 1.000 0.0450 c RU . . H34C H Uiso 0.28037 0.42267 0.25315 1.000 0.0450 c RU . . H35A H Uiso 0.31329 0.43126 0.45209 1.000 0.0460 c RU . . H35B H Uiso 0.26687 0.43790 0.40720 1.000 0.0460 c RU . . H35C H Uiso 0.29654 0.51832 0.41241 1.000 0.0460 c RU . . H36 H Uiso 0.37143 0.69349 0.33239 1.000 0.0280 c RU . . H37A H Uiso 0.45058 0.67058 0.42513 1.000 0.0550 c RU . . H37B H Uiso 0.41057 0.68203 0.44397 1.000 0.0550 c RU . . H37C H Uiso 0.42632 0.76023 0.41063 1.000 0.0550 c RU . . H38A H Uiso 0.44533 0.66259 0.30816 1.000 0.0430 c RU . . H38B H Uiso 0.42052 0.75156 0.29403 1.000 0.0430 c RU . . H38C H Uiso 0.40200 0.66683 0.25249 1.000 0.0430 c RU . . H39 H Uiso 0.44077 0.29735 0.36678 1.000 0.0290 c RU . . H40A H Uiso 0.47320 0.35791 0.46873 1.000 0.0490 c RU . . H40B H Uiso 0.49428 0.42952 0.43774 1.000 0.0490 c RU . . H40C H Uiso 0.50650 0.32969 0.43735 1.000 0.0490 c RU . . H41A H Uiso 0.48913 0.32219 0.31714 1.000 0.0490 c RU . . H41B H Uiso 0.47984 0.42393 0.31300 1.000 0.0490 c RU . . H41C H Uiso 0.44641 0.35747 0.27062 1.000 0.0490 c RU . . H45 H Uiso 0.42698 0.12156 0.43946 1.000 0.0300 c RU . . H46A H Uiso 0.44477 -0.01188 0.48159 1.000 0.0460 c RU . . H46B H Uiso 0.43431 -0.05562 0.41137 1.000 0.0460 c RU . . H46C H Uiso 0.39873 -0.02091 0.43540 1.000 0.0460 c RU . . H47A H Uiso 0.49114 0.08568 0.43782 1.000 0.0530 c RU . . H47B H Uiso 0.46962 0.15279 0.38086 1.000 0.0530 c RU . . H47C H Uiso 0.47215 0.05237 0.36440 1.000 0.0530 c RU . . H48A H Uiso 0.38836 -0.08647 0.30423 1.000 0.0500 c RU . . H48B H Uiso 0.42865 -0.04034 0.30186 1.000 0.0500 c RU . . H48C H Uiso 0.39164 -0.05591 0.23607 1.000 0.0500 c RU . . H49A H Uiso 0.30084 0.03853 0.17981 1.000 0.0430 c RU . . H49B H Uiso 0.34102 0.01552 0.16402 1.000 0.0430 c RU . . H49C H Uiso 0.32221 0.11086 0.14994 1.000 0.0430 c RU . . H50 H Uiso 0.32090 0.27785 0.28461 1.000 0.0280 c RU . . H51A H Uiso 0.35647 0.30564 0.21384 1.000 0.0560 c RU . . H51B H Uiso 0.31029 0.33445 0.18157 1.000 0.0560 c RU . . H51C H Uiso 0.32580 0.24638 0.15917 1.000 0.0560 c RU . . H52A H Uiso 0.25605 0.25331 0.21614 1.000 0.0580 c RU . . H52B H Uiso 0.27019 0.17212 0.26401 1.000 0.0580 c RU . . H52C H Uiso 0.26930 0.16511 0.19035 1.000 0.0580 c RU . . H53A H Uiso 0.30392 0.67639 0.40749 0.767(3) 0.0780 c RUP A 1 H53B H Uiso 0.34760 0.68294 0.46204 0.767(3) 0.0780 c RUP A 1 H53C H Uiso 0.32325 0.76927 0.43208 0.767(3) 0.0780 c RUP A 1 H54A H Uiso 0.31892 0.74289 0.53387 0.767(3) 0.0620 c RUP A 1 H54B H Uiso 0.30108 0.64845 0.51116 0.767(3) 0.0620 c RUP A 1 H55A H Uiso 0.24254 0.70718 0.43975 0.767(3) 0.0600 c RUP A 1 H55B H Uiso 0.26051 0.80270 0.45501 0.767(3) 0.0600 c RUP A 1 H53D H Uiso 0.33984 0.61894 0.48226 0.233(3) 0.0800 c RUP A 2 H53E H Uiso 0.32718 0.61362 0.54616 0.233(3) 0.0800 c RUP A 2 H53F H Uiso 0.34847 0.69911 0.53154 0.233(3) 0.0800 c RUP A 2 H54D H Uiso 0.27154 0.64092 0.45276 0.233(3) 0.0620 c RUP A 2 H54E H Uiso 0.29265 0.72853 0.44169 0.233(3) 0.0620 c RUP A 2 H55D H Uiso 0.27062 0.69889 0.55399 0.233(3) 0.0610 c RUP A 2 H55E H Uiso 0.28697 0.78838 0.53545 0.233(3) 0.0610 c RUP A 2 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' 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 Al2 Al1 C1 123.56(5) . . . yes Al2 Al1 C16 119.55(5) . . . yes C1 Al1 C16 110.28(6) . . . yes Al1 Al2 C27 129.55(5) . . . yes Al1 Al2 C42 114.13(5) . . . yes C27 Al2 C42 112.84(7) . . . yes C16 N3 C17 110.76(15) . . . yes C16 N3 C19 122.37(14) . . . yes C17 N3 C19 126.84(15) . . . yes C16 N4 C18 111.00(14) . . . yes C16 N4 C24 121.59(13) . . . yes C18 N4 C24 127.39(14) . . . yes C42 N5 C43 110.71(14) . . . yes C42 N5 C45 121.75(14) . . . yes C43 N5 C45 127.39(14) . . . yes C42 N6 C44 110.99(13) . . . yes C42 N6 C50 121.16(13) . . . yes C44 N6 C50 127.85(13) . . . yes Al1 C1 C2 122.68(12) . . . yes Al1 C1 C6 120.83(12) . . . yes C2 C1 C6 116.25(14) . . . no C1 C2 C3 120.90(15) . . . no C1 C2 C7 121.17(14) . . . no C3 C2 C7 117.93(15) . . . no C2 C3 C4 122.19(15) . . . no C3 C4 C5 117.41(15) . . . no C3 C4 C10 119.37(15) . . . no C5 C4 C10 123.20(16) . . . no C4 C5 C6 121.68(16) . . . no C1 C6 C5 121.53(15) . . . no C1 C6 C13 120.63(14) . . . no C5 C6 C13 117.84(15) . . . no C2 C7 C8 111.79(15) . . . no C2 C7 C9 111.90(14) . . . no C8 C7 C9 111.05(16) . . . no C4 C10 C11 110.43(15) . . . no C4 C10 C12 114.25(15) . . . no C11 C10 C12 110.11(16) . . . no C6 C13 C14 113.02(15) . . . no C6 C13 C15 111.26(16) . . . no C14 C13 C15 111.58(18) . . . no Al1 C16 N3 130.30(13) . . . yes Al1 C16 N4 124.59(12) . . . yes N3 C16 N4 104.77(13) . . . yes N3 C17 C18 106.91(15) . . . yes N3 C17 C22 125.29(19) . . . yes C18 C17 C22 127.80(19) . . . no N4 C18 C17 106.56(15) . . . yes N4 C18 C23 125.39(16) . . . yes C17 C18 C23 128.05(17) . . . no N3 C19 C20 112.70(16) . . . yes N3 C19 C21 111.78(15) . . . yes C20 C19 C21 112.71(16) . . . no N4 C24 C25 111.03(14) . . . yes N4 C24 C26 113.03(15) . . . yes C25 C24 C26 113.03(16) . . . no Al2 C27 C28 124.00(13) . . . yes Al2 C27 C32 117.57(12) . . . yes C28 C27 C32 116.59(14) . . . no C27 C28 C29 120.62(16) . . . no C27 C28 C33 121.55(14) . . . no C29 C28 C33 117.83(15) . . . no C28 C29 C30 122.19(16) . . . no C29 C30 C31 117.60(15) . . . no C29 C30 C36 121.07(15) . . . no C31 C30 C36 121.28(16) . . . no C30 C31 C32 121.42(17) . . . no C27 C32 C31 121.39(16) . . . no C27 C32 C39 120.75(14) . . . no C31 C32 C39 117.83(16) . . . no C28 C33 C34 111.74(14) . . . no C28 C33 C35 112.44(14) . . . no C34 C33 C35 110.52(15) . . . no C30 C36 C37 110.35(14) . . . no C30 C36 C38 113.55(14) . . . no C37 C36 C38 109.46(16) . . . no C32 C39 C40 111.10(15) . . . no C32 C39 C41 113.03(15) . . . no C40 C39 C41 111.21(16) . . . no Al2 C42 N5 127.43(12) . . . yes Al2 C42 N6 127.65(12) . . . yes N5 C42 N6 104.91(13) . . . yes N5 C43 C44 106.72(15) . . . yes N5 C43 C48 125.27(16) . . . yes C44 C43 C48 128.01(16) . . . no N6 C44 C43 106.67(14) . . . yes N6 C44 C49 124.95(15) . . . yes C43 C44 C49 128.36(15) . . . no N5 C45 C46 113.60(15) . . . yes N5 C45 C47 110.31(15) . . . yes C46 C45 C47 113.27(16) . . . no N6 C50 C51 111.06(16) . . . yes N6 C50 C52 112.01(15) . . . yes C51 C50 C52 114.61(16) . . . no C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C4 C5 H5 119.00 . . . no C6 C5 H5 119.00 . . . no C2 C7 H7 107.00 . . . no C8 C7 H7 107.00 . . . no C9 C7 H7 107.00 . . . no C7 C8 H8A 109.00 . . . no C7 C8 H8B 109.00 . . . no C7 C8 H8C 109.00 . . . no H8A C8 H8B 109.00 . . . no H8A C8 H8C 109.00 . . . no H8B C8 H8C 109.00 . . . no C7 C9 H9A 109.00 . . . no C7 C9 H9B 109.00 . . . no C7 C9 H9C 109.00 . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 109.00 . . . no H9B C9 H9C 109.00 . . . no C4 C10 H10 107.00 . . . no C11 C10 H10 107.00 . . . no C12 C10 H10 107.00 . . . no C10 C11 H11A 109.00 . . . no C10 C11 H11B 109.00 . . . no C10 C11 H11C 109.00 . . . no H11A C11 H11B 109.00 . . . no H11A C11 H11C 109.00 . . . no H11B C11 H11C 109.00 . . . no C10 C12 H12A 109.00 . . . no C10 C12 H12B 109.00 . . . no C10 C12 H12C 109.00 . . . no H12A C12 H12B 109.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 109.00 . . . no C6 C13 H13 107.00 . . . no C14 C13 H13 107.00 . . . no C15 C13 H13 107.00 . . . no C13 C14 H14A 109.00 . . . no C13 C14 H14B 109.00 . . . no C13 C14 H14C 109.00 . . . no H14A C14 H14B 109.00 . . . no H14A C14 H14C 109.00 . . . no H14B C14 H14C 109.00 . . . no C13 C15 H15A 109.00 . . . no C13 C15 H15B 109.00 . . . no C13 C15 H15C 109.00 . . . no H15A C15 H15B 109.00 . . . no H15A C15 H15C 109.00 . . . no H15B C15 H15C 109.00 . . . no N3 C19 H19 106.00 . . . no C20 C19 H19 106.00 . . . no C21 C19 H19 106.00 . . . no C19 C20 H20A 109.00 . . . no C19 C20 H20B 109.00 . . . no C19 C20 H20C 109.00 . . . no H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 109.00 . . . no C19 C21 H21A 109.00 . . . no C19 C21 H21B 109.00 . . . no C19 C21 H21C 109.00 . . . no H21A C21 H21B 109.00 . . . no H21A C21 H21C 109.00 . . . no H21B C21 H21C 109.00 . . . no C17 C22 H22A 109.00 . . . no C17 C22 H22B 109.00 . . . no C17 C22 H22C 109.00 . . . no H22A C22 H22B 109.00 . . . no H22A C22 H22C 109.00 . . . no H22B C22 H22C 109.00 . . . no C18 C23 H23A 109.00 . . . no C18 C23 H23B 109.00 . . . no C18 C23 H23C 109.00 . . . no H23A C23 H23B 109.00 . . . no H23A C23 H23C 109.00 . . . no H23B C23 H23C 109.00 . . . no N4 C24 H24 106.00 . . . no C25 C24 H24 106.00 . . . no C26 C24 H24 106.00 . . . no C24 C25 H25A 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no H25A C25 H25B 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 C28 C29 H29 119.00 . . . no C30 C29 H29 119.00 . . . no C30 C31 H31 119.00 . . . no C32 C31 H31 119.00 . . . no C28 C33 H33 107.00 . . . no C34 C33 H33 107.00 . . . no C35 C33 H33 107.00 . . . no C33 C34 H34A 109.00 . . . no C33 C34 H34B 109.00 . . . no C33 C34 H34C 109.00 . . . no H34A C34 H34B 109.00 . . . no H34A C34 H34C 109.00 . . . no H34B C34 H34C 109.00 . . . no C33 C35 H35A 109.00 . . . no C33 C35 H35B 109.00 . . . no C33 C35 H35C 109.00 . . . no H35A C35 H35B 109.00 . . . no H35A C35 H35C 109.00 . . . no H35B C35 H35C 109.00 . . . no C30 C36 H36 108.00 . . . no C37 C36 H36 108.00 . . . no C38 C36 H36 108.00 . . . no C36 C37 H37A 109.00 . . . no C36 C37 H37B 109.00 . . . no C36 C37 H37C 109.00 . . . no H37A C37 H37B 109.00 . . . no H37A C37 H37C 109.00 . . . no H37B C37 H37C 109.00 . . . no C36 C38 H38A 109.00 . . . no C36 C38 H38B 109.00 . . . no C36 C38 H38C 109.00 . . . no H38A C38 H38B 109.00 . . . no H38A C38 H38C 109.00 . . . no H38B C38 H38C 109.00 . . . no C32 C39 H39 107.00 . . . no C40 C39 H39 107.00 . . . no C41 C39 H39 107.00 . . . no C39 C40 H40A 109.00 . . . no C39 C40 H40B 109.00 . . . no C39 C40 H40C 109.00 . . . no H40A C40 H40B 109.00 . . . no H40A C40 H40C 109.00 . . . no H40B C40 H40C 109.00 . . . no C39 C41 H41A 109.00 . . . no C39 C41 H41B 109.00 . . . no C39 C41 H41C 109.00 . . . no H41A C41 H41B 109.00 . . . no H41A C41 H41C 109.00 . . . no H41B C41 H41C 109.00 . . . no N5 C45 H45 106.00 . . . no C46 C45 H45 106.00 . . . no C47 C45 H45 106.00 . . . no C45 C46 H46A 109.00 . . . no C45 C46 H46B 109.00 . . . no C45 C46 H46C 109.00 . . . no H46A C46 H46B 109.00 . . . no H46A C46 H46C 109.00 . . . no H46B C46 H46C 109.00 . . . no C45 C47 H47A 109.00 . . . no C45 C47 H47B 109.00 . . . no C45 C47 H47C 109.00 . . . no H47A C47 H47B 109.00 . . . no H47A C47 H47C 109.00 . . . no H47B C47 H47C 109.00 . . . no C43 C48 H48A 109.00 . . . no C43 C48 H48B 109.00 . . . no C43 C48 H48C 109.00 . . . no H48A C48 H48B 109.00 . . . no H48A C48 H48C 109.00 . . . no H48B C48 H48C 109.00 . . . no C44 C49 H49A 109.00 . . . no C44 C49 H49B 109.00 . . . no C44 C49 H49C 109.00 . . . no H49A C49 H49B 109.00 . . . no H49A C49 H49C 109.00 . . . no H49B C49 H49C 109.00 . . . no N6 C50 H50 106.00 . . . no C51 C50 H50 106.00 . . . no C52 C50 H50 106.00 . . . no C50 C51 H51A 109.00 . . . no C50 C51 H51B 109.00 . . . no C50 C51 H51C 109.00 . . . no H51A C51 H51B 109.00 . . . no H51A C51 H51C 109.00 . . . no H51B C51 H51C 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 H52B C52 H52C 109.00 . . . no C53A C54A C55A 113.7(3) . . . no C54A C55A C55A 116.9(3) . . 7_566 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 108.00 . . . no C54A C55A H55B 108.00 . . . no H55A C55A H55B 107.00 . . . no C55A C55A H55A 108.00 7_566 . . no C55A C55A H55B 108.00 7_566 . . no C53D C54D C55D 113.5(8) . . . no C54D C55D C55D 113.5(8) . . 7_566 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 110.00 . . . 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 H55D C55D H55E 108.00 . . . no C55D C55D H55D 109.00 7_566 . . no C55D C55D H55E 109.00 7_566 . . 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 Al1 Al2 2.4039(8) . . yes Al1 C1 2.0292(16) . . yes Al1 C16 2.0596(16) . . yes Al2 C27 2.0180(16) . . yes Al2 C42 2.0422(17) . . yes N3 C16 1.361(2) . . yes N3 C17 1.395(2) . . yes N3 C19 1.481(3) . . yes N4 C16 1.358(2) . . yes N4 C18 1.396(2) . . yes N4 C24 1.478(2) . . yes N5 C42 1.359(2) . . yes N5 C43 1.397(2) . . yes N5 C45 1.480(2) . . yes N6 C42 1.355(2) . . yes N6 C44 1.395(2) . . yes N6 C50 1.478(2) . . yes C1 C2 1.418(2) . . no C1 C6 1.413(2) . . no C2 C3 1.397(2) . . no C2 C7 1.527(2) . . no C3 C4 1.389(2) . . no C4 C5 1.387(2) . . no C4 C10 1.523(2) . . no C5 C6 1.398(2) . . no C6 C13 1.523(2) . . no C7 C8 1.526(3) . . no C7 C9 1.523(3) . . no C10 C11 1.524(3) . . no C10 C12 1.525(3) . . no C13 C14 1.515(3) . . no C13 C15 1.513(3) . . no C17 C18 1.350(3) . . no C17 C22 1.499(3) . . no C18 C23 1.491(3) . . no C19 C20 1.521(3) . . no C19 C21 1.518(3) . . no C24 C25 1.519(3) . . no C24 C26 1.519(3) . . no C27 C28 1.415(2) . . no C27 C32 1.416(3) . . no C28 C29 1.401(2) . . no C28 C33 1.524(3) . . no C29 C30 1.384(3) . . no C30 C31 1.395(2) . . no C30 C36 1.521(2) . . no C31 C32 1.394(2) . . no C32 C39 1.526(3) . . no C33 C34 1.532(3) . . no C33 C35 1.530(3) . . no C36 C37 1.530(3) . . no C36 C38 1.523(3) . . no C39 C40 1.528(3) . . no C39 C41 1.530(3) . . no C43 C44 1.350(2) . . no C43 C48 1.494(3) . . no C44 C49 1.495(3) . . no C45 C46 1.518(3) . . no C45 C47 1.519(3) . . no C50 C51 1.520(3) . . no C50 C52 1.518(3) . . no C3 H3 0.9500 . . no C5 H5 0.9500 . . no C7 H7 1.0000 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10 1.0000 . . no C11 H11A 0.9800 . . no C11 H11B 0.9800 . . no C11 H11C 0.9800 . . no C12 H12A 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no C13 H13 1.0000 . . no C14 H14A 0.9800 . . no C14 H14B 0.9800 . . no C14 H14C 0.9800 . . no C15 H15A 0.9800 . . no C15 H15B 0.9800 . . no C15 H15C 0.9800 . . no C19 H19 1.0000 . . no C20 H20A 0.9800 . . no C20 H20B 0.9800 . . no C20 H20C 0.9800 . . no C21 H21A 0.9800 . . no C21 H21B 0.9800 . . no C21 H21C 0.9800 . . no C22 H22A 0.9800 . . no C22 H22B 0.9800 . . no C22 H22C 0.9800 . . no C23 H23A 0.9800 . . no C23 H23B 0.9800 . . no C23 H23C 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 C29 H29 0.9500 . . no C31 H31 0.9500 . . no C33 H33 1.0000 . . no C34 H34A 0.9800 . . no C34 H34B 0.9800 . . no C34 H34C 0.9800 . . no C35 H35A 0.9800 . . no C35 H35B 0.9800 . . no C35 H35C 0.9800 . . no C36 H36 1.0000 . . no C37 H37A 0.9800 . . no C37 H37B 0.9800 . . no C37 H37C 0.9800 . . no C38 H38A 0.9800 . . no C38 H38B 0.9800 . . no C38 H38C 0.9800 . . no C39 H39 1.0000 . . no C40 H40A 0.9800 . . no C40 H40B 0.9800 . . no C40 H40C 0.9800 . . no C41 H41A 0.9800 . . no C41 H41B 0.9800 . . no C41 H41C 0.9800 . . no C45 H45 1.0000 . . no C46 H46A 0.9800 . . no C46 H46B 0.9800 . . no C46 H46C 0.9800 . . no C47 H47A 0.9800 . . no C47 H47B 0.9800 . . no C47 H47C 0.9800 . . no C48 H48A 0.9800 . . no C48 H48B 0.9800 . . no C48 H48C 0.9800 . . no C49 H49A 0.9800 . . no C49 H49B 0.9800 . . no C49 H49C 0.9800 . . no C50 H50 1.0000 . . no C51 H51A 0.9800 . . no C51 H51B 0.9800 . . no C51 H51C 0.9800 . . no C52 H52A 0.9800 . . no C52 H52B 0.9800 . . no C52 H52C 0.9800 . . no C53A C54A 1.475(5) . . no C54A C55A 1.499(5) . . no C55A C55A 1.500(5) . 7_566 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 C53D C54D 1.477(12) . . no C54D C55D 1.500(14) . . no C55D C55D 1.445(15) . 7_566 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 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 C1 Al1 Al2 C27 -167.04(9) . . . . no C1 Al1 Al2 C42 35.81(9) . . . . no C16 Al1 Al2 C27 -18.39(10) . . . . no C16 Al1 Al2 C42 -175.54(8) . . . . no Al2 Al1 C1 C2 -85.75(15) . . . . no Al2 Al1 C1 C6 88.44(13) . . . . no C16 Al1 C1 C2 123.09(14) . . . . no C16 Al1 C1 C6 -62.71(15) . . . . no Al2 Al1 C16 N3 -27.69(18) . . . . no Al2 Al1 C16 N4 144.55(11) . . . . no C1 Al1 C16 N3 124.78(15) . . . . no C1 Al1 C16 N4 -62.97(15) . . . . no Al1 Al2 C27 C28 -45.32(15) . . . . no Al1 Al2 C27 C32 118.67(12) . . . . no C42 Al2 C27 C28 112.06(13) . . . . no C42 Al2 C27 C32 -83.95(13) . . . . no Al1 Al2 C42 N5 -63.04(17) . . . . no Al1 Al2 C42 N6 115.25(15) . . . . no C27 Al2 C42 N5 135.92(15) . . . . no C27 Al2 C42 N6 -45.79(18) . . . . no C19 N3 C16 N4 178.29(14) . . . . no C19 N3 C17 C22 1.8(3) . . . . no C16 N3 C19 C20 123.42(17) . . . . no C17 N3 C19 C20 -58.8(2) . . . . no C16 N3 C19 C21 -108.43(18) . . . . no C16 N3 C17 C18 -0.2(2) . . . . no C19 N3 C17 C18 -178.15(16) . . . . no C16 N3 C17 C22 179.75(18) . . . . no C17 N3 C16 N4 0.21(18) . . . . no C17 N3 C16 Al1 173.62(13) . . . . no C19 N3 C16 Al1 -8.3(2) . . . . no C17 N3 C19 C21 69.3(2) . . . . no C18 N4 C24 C26 51.9(2) . . . . no C24 N4 C16 N3 -178.52(14) . . . . no C24 N4 C16 Al1 7.6(2) . . . . no C18 N4 C16 Al1 -174.06(11) . . . . no C24 N4 C18 C23 -2.2(3) . . . . no C18 N4 C16 N3 -0.17(17) . . . . no C16 N4 C24 C25 101.77(18) . . . . no C18 N4 C24 C25 -76.3(2) . . . . no C16 N4 C24 C26 -130.00(16) . . . . no C16 N4 C18 C23 179.62(16) . . . . no C16 N4 C18 C17 0.1(2) . . . . no C24 N4 C18 C17 178.30(15) . . . . no C43 N5 C45 C46 -54.4(2) . . . . no C42 N5 C45 C47 -101.11(19) . . . . no C42 N5 C45 C46 130.47(17) . . . . no C43 N5 C42 N6 0.64(19) . . . . no C45 N5 C42 N6 176.53(15) . . . . no C45 N5 C43 C48 3.8(3) . . . . no C42 N5 C43 C44 -0.8(2) . . . . no C45 N5 C43 C44 -176.38(16) . . . . no C42 N5 C43 C48 179.40(17) . . . . no C43 N5 C45 C47 74.0(2) . . . . no C43 N5 C42 Al2 179.24(13) . . . . no C45 N5 C42 Al2 -4.9(2) . . . . no C44 N6 C42 N5 -0.27(19) . . . . no C44 N6 C50 C52 58.7(2) . . . . no C42 N6 C50 C52 -120.75(18) . . . . no C50 N6 C42 Al2 0.6(2) . . . . no C44 N6 C42 Al2 -178.87(13) . . . . no C44 N6 C50 C51 -70.9(2) . . . . no C42 N6 C44 C49 178.27(17) . . . . no C50 N6 C44 C49 -1.2(3) . . . . no C42 N6 C44 C43 -0.2(2) . . . . no C50 N6 C44 C43 -179.65(16) . . . . no C42 N6 C50 C51 109.68(18) . . . . no C50 N6 C42 N5 179.22(14) . . . . no Al1 C1 C6 C5 -175.89(13) . . . . no C6 C1 C2 C3 0.0(2) . . . . no C2 C1 C6 C13 179.18(15) . . . . no Al1 C1 C6 C13 4.6(2) . . . . no Al1 C1 C2 C7 -5.6(2) . . . . no C6 C1 C2 C7 179.93(15) . . . . no C2 C1 C6 C5 -1.3(2) . . . . no Al1 C1 C2 C3 174.40(13) . . . . no C3 C2 C7 C9 53.7(2) . . . . no C3 C2 C7 C8 -71.6(2) . . . . no C7 C2 C3 C4 -178.49(16) . . . . no C1 C2 C7 C9 -126.26(17) . . . . no C1 C2 C7 C8 108.47(18) . . . . no C1 C2 C3 C4 1.5(3) . . . . no C2 C3 C4 C10 179.83(16) . . . . no C2 C3 C4 C5 -1.5(3) . . . . no C5 C4 C10 C11 -100.8(2) . . . . no C10 C4 C5 C6 178.70(16) . . . . no C3 C4 C10 C12 -157.40(18) . . . . no C3 C4 C10 C11 77.8(2) . . . . no C5 C4 C10 C12 24.0(3) . . . . no C3 C4 C5 C6 0.1(3) . . . . no C4 C5 C6 C13 -179.13(16) . . . . no C4 C5 C6 C1 1.4(3) . . . . no C5 C6 C13 C15 -69.7(2) . . . . no C1 C6 C13 C14 -123.75(19) . . . . no C5 C6 C13 C14 56.8(2) . . . . no C1 C6 C13 C15 109.80(18) . . . . no C22 C17 C18 C23 0.6(3) . . . . no N3 C17 C18 N4 0.07(19) . . . . no N3 C17 C18 C23 -179.47(17) . . . . no C22 C17 C18 N4 -179.86(18) . . . . no Al2 C27 C28 C33 -20.2(2) . . . . no C32 C27 C28 C29 -4.1(2) . . . . no Al2 C27 C28 C29 160.01(11) . . . . no C28 C27 C32 C39 -178.31(14) . . . . no C28 C27 C32 C31 3.7(2) . . . . no Al2 C27 C32 C31 -161.46(13) . . . . no C32 C27 C28 C33 175.63(14) . . . . no Al2 C27 C32 C39 16.5(2) . . . . no C27 C28 C33 C35 113.91(17) . . . . no C29 C28 C33 C34 58.63(19) . . . . no C27 C28 C33 C34 -121.13(16) . . . . no C27 C28 C29 C30 1.0(2) . . . . no C33 C28 C29 C30 -178.78(14) . . . . no C29 C28 C33 C35 -66.33(19) . . . . no C28 C29 C30 C36 -174.77(14) . . . . no C28 C29 C30 C31 2.7(2) . . . . no C36 C30 C31 C32 174.36(15) . . . . no C29 C30 C36 C38 -133.43(17) . . . . no C29 C30 C31 C32 -3.1(2) . . . . no C31 C30 C36 C38 49.2(2) . . . . no C29 C30 C36 C37 103.25(19) . . . . no C31 C30 C36 C37 -74.1(2) . . . . no C30 C31 C32 C39 -178.17(15) . . . . no C30 C31 C32 C27 -0.1(3) . . . . no C31 C32 C39 C41 -54.3(2) . . . . no C31 C32 C39 C40 71.5(2) . . . . no C27 C32 C39 C41 127.67(17) . . . . no C27 C32 C39 C40 -106.50(18) . . . . no C48 C43 C44 N6 -179.61(18) . . . . no C48 C43 C44 C49 2.0(3) . . . . no N5 C43 C44 C49 -177.83(18) . . . . no N5 C43 C44 N6 0.58(19) . . . . no C53A C54A C55A C55A -174.1(3) . . . 7_566 no C54A C55A C55A C54A -180.0(3) . . 7_566 7_566 no