#------------------------------------------------------------------------------ #$Date: 2020-06-05 13:20:49 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252739 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557838.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_1557838 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_paper_doi 10.1039/D0SC01561J _journal_volume 11 _journal_year 2020 _chemical_compound_source 'see text' _chemical_formula_moiety 'C66 H96 Al2 N4, C6 H6' _chemical_formula_sum 'C72 H102 Al2 N4' _chemical_formula_weight 1077.54 _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 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 100.481(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.5339(6) _cell_length_b 13.5131(6) _cell_length_c 18.1559(6) _cell_measurement_reflns_used 9918 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.3173 _cell_measurement_theta_min 2.5056 _cell_volume 3265.0(2) _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 0.999 _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 'IMS microsource' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_unetI/netI 0.0185 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 95226 _diffrn_reflns_reduction_process ; ; _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_min 2.15 _exptl_absorpt_coefficient_mu 0.087 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.7163 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_crystal_colour 'clear orange' _exptl_crystal_density_diffrn 1.096 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description Plate _exptl_crystal_F_000 1176 _exptl_crystal_size_max 0.368 _exptl_crystal_size_mid 0.178 _exptl_crystal_size_min 0.117 _refine_diff_density_max 0.291 _refine_diff_density_min -0.279 _refine_diff_density_rms 0.038 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 395 _refine_ls_number_reflns 5992 _refine_ls_number_restraints 75 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0460 _refine_ls_R_factor_gt 0.0406 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0431P)^2^+1.9589P] WHERE P=(FO^2^+2FC^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0962 _refine_ls_wR_factor_ref 0.0997 _reflns_number_gt 5435 _reflns_number_total 5992 _reflns_threshold_expression I>2\s(I) _cod_data_source_file d0sc01561j2.cif _cod_data_source_block WeeCa11 _cod_depositor_comments 'Adding full bibliography for 1557836--1557841.cif.' _cod_original_sg_symbol_H-M 'P 2/c' _cod_database_code 1557838 _shelx_res_file ; TITL WeeCa11_0m_a.res in P2/c WeeCa11_0m.res created by SHELXL-2016/6 at 17:54:44 on 25-Oct-2019 CELL 0.71073 13.5339 13.5131 18.1559 90.000 100.481 90.000 ZERR 2.00 0.0006 0.0006 0.0006 0.000 0.002 0.000 LATT 1 SYMM -x, y, -z+1/2 SFAC C H N AL UNIT 144 204 8 4 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 SIZE 0.117 0.178 0.368 L.S. 2 ACTA HTAB CONF FMAP 2 PLAN 10 0 0.00 BOND $H OMIT 0 1 1 ! affected by beamstop WGHT 0.043100 1.958900 FVAR 0.38450 0.55762 AL1 4 0.596602 0.331857 0.272096 11.00000 0.01256 0.01095 = 0.01177 0.00094 0.00207 0.00030 N1 3 0.777203 0.334091 0.405456 11.00000 0.01528 0.01898 = 0.01400 -0.00059 0.00010 0.00253 N2 3 0.653841 0.255931 0.438534 11.00000 0.01900 0.01686 = 0.01253 0.00078 0.00216 0.00185 C1 1 0.692171 0.280790 0.205764 11.00000 0.01182 0.01544 = 0.01206 -0.00009 -0.00087 0.00062 C2 1 0.734840 0.338229 0.154427 11.00000 0.01360 0.01470 = 0.01367 -0.00137 -0.00066 -0.00104 C3 1 0.790645 0.294457 0.105447 11.00000 0.01578 0.01800 = 0.01435 -0.00058 0.00298 -0.00293 AFIX 43 H3 2 0.817720 0.335311 0.071443 11.00000 -1.20000 AFIX 0 C4 1 0.807702 0.193326 0.104949 11.00000 0.01562 0.01848 = 0.01805 -0.00471 0.00211 0.00004 C5 1 0.767987 0.135901 0.156000 11.00000 0.01878 0.01305 = 0.02168 -0.00216 0.00290 0.00156 AFIX 43 H5 2 0.779586 0.066533 0.157427 11.00000 -1.20000 AFIX 0 C6 1 0.711574 0.177460 0.205166 11.00000 0.01350 0.01551 = 0.01696 0.00016 -0.00039 0.00040 Part 1 21.000 SIMU 0.004 C7D > C9D C7A > C9A DELU 0.01 C7D > C9D C7A > C9A SAME 0.001 C7D > C9D C7A > C9A C7A 1 0.724826 0.453124 0.152773 21.00000 0.02338 0.01058 = 0.01378 -0.00038 0.00451 0.00093 AFIX 13 H7A 2 0.689822 0.473190 0.194419 21.00000 -1.20000 AFIX 0 C8A 1 0.826584 0.504955 0.164783 21.00000 0.02549 0.01867 = 0.02790 0.00034 0.00572 -0.00663 AFIX 137 H8A 2 0.862310 0.486744 0.124416 21.00000 -1.50000 H8B 2 0.866293 0.484648 0.213038 21.00000 -1.50000 H8C 2 0.816543 0.576782 0.164612 21.00000 -1.50000 AFIX 0 C9A 1 0.660654 0.487513 0.079131 21.00000 0.04018 0.01953 = 0.03088 0.00180 -0.00196 -0.00029 AFIX 137 H9A 2 0.689039 0.461719 0.037023 21.00000 -1.50000 H9B 2 0.659897 0.559997 0.077373 21.00000 -1.50000 H9C 2 0.591875 0.462875 0.075773 21.00000 -1.50000 AFIX 0 Part 2 -21.000 C7D 1 0.718115 0.447114 0.147369 -21.00000 0.02228 0.01585 = 0.01551 -0.00300 0.00889 -0.00440 AFIX 13 H7D 2 0.697220 0.469000 0.194871 -21.00000 -1.20000 AFIX 0 C8D 1 0.812406 0.505996 0.141256 -21.00000 0.03618 0.01709 = 0.03034 -0.00268 0.01177 -0.00346 AFIX 137 H8D 2 0.828526 0.497021 0.091200 -21.00000 -1.50000 H8E 2 0.868626 0.482477 0.179028 -21.00000 -1.50000 H8F 2 0.800661 0.576331 0.149613 -21.00000 -1.50000 AFIX 0 C9D 1 0.632620 0.476179 0.083906 -21.00000 0.03496 0.01805 = 0.01905 0.00200 0.00254 0.00811 AFIX 137 H9D 2 0.645550 0.448917 0.036547 -21.00000 -1.50000 H9E 2 0.628428 0.548468 0.080290 -21.00000 -1.50000 H9F 2 0.569059 0.449790 0.094185 -21.00000 -1.50000 AFIX 0 Part 0 C10 1 0.866585 0.147010 0.050027 11.00000 0.02534 0.01860 = 0.02646 -0.00481 0.01189 -0.00021 AFIX 13 H10 2 0.888381 0.201586 0.019391 11.00000 -1.20000 AFIX 0 C11 1 0.960736 0.093332 0.089195 11.00000 0.02472 0.04611 = 0.04376 -0.02014 0.00631 0.00798 AFIX 137 H11A 2 1.000827 0.072855 0.051998 11.00000 -1.50000 H11B 2 0.941323 0.034821 0.115102 11.00000 -1.50000 H11C 2 1.000558 0.137828 0.125655 11.00000 -1.50000 AFIX 0 C12 1 0.801750 0.076054 -0.003389 11.00000 0.03760 0.02820 = 0.02060 -0.00664 0.00532 0.00312 AFIX 137 H12A 2 0.740187 0.109897 -0.027318 11.00000 -1.50000 H12B 2 0.784257 0.018649 0.024631 11.00000 -1.50000 H12C 2 0.839092 0.053964 -0.041845 11.00000 -1.50000 AFIX 0 C13 1 0.676371 0.108542 0.261953 11.00000 0.02261 0.01382 = 0.02299 0.00323 0.00780 0.00347 AFIX 13 H13 2 0.623486 0.144331 0.283441 11.00000 -1.20000 AFIX 0 C14 1 0.762985 0.085821 0.326452 11.00000 0.02974 0.02598 = 0.02585 0.00967 0.00695 0.00838 AFIX 137 H14A 2 0.816798 0.051888 0.306921 11.00000 -1.50000 H14B 2 0.738776 0.043253 0.363105 11.00000 -1.50000 H14C 2 0.788865 0.147767 0.350649 11.00000 -1.50000 AFIX 0 C15 1 0.630606 0.011445 0.228796 11.00000 0.04001 0.01910 = 0.03674 0.00152 0.01373 -0.00554 AFIX 137 H15A 2 0.574846 0.025652 0.187602 11.00000 -1.50000 H15B 2 0.605654 -0.026446 0.267647 11.00000 -1.50000 H15C 2 0.681947 -0.027185 0.209861 11.00000 -1.50000 AFIX 0 C16 1 0.679971 0.306999 0.380486 11.00000 0.01670 0.01276 = 0.01474 -0.00022 0.00348 0.00256 C17 1 0.811845 0.298463 0.477725 11.00000 0.02164 0.02155 = 0.01317 -0.00241 -0.00115 0.00711 C18 1 0.734131 0.250137 0.498673 11.00000 0.02465 0.01906 = 0.01306 -0.00092 0.00089 0.00666 C19 1 0.834391 0.395168 0.359849 11.00000 0.01653 0.02793 = 0.02040 0.00243 0.00109 -0.00326 AFIX 13 H19 2 0.785106 0.418763 0.315480 11.00000 -1.20000 AFIX 0 C20 1 0.879404 0.487403 0.401716 11.00000 0.02307 0.02955 = 0.03626 0.00174 -0.00232 -0.00778 AFIX 137 H20A 2 0.897507 0.535280 0.365861 11.00000 -1.50000 H20B 2 0.939611 0.469007 0.437780 11.00000 -1.50000 H20C 2 0.829968 0.517089 0.428363 11.00000 -1.50000 AFIX 0 C21 1 0.913321 0.334811 0.329486 11.00000 0.01853 0.04756 = 0.02721 -0.00198 0.00559 -0.00212 AFIX 137 H21A 2 0.880919 0.278619 0.300592 11.00000 -1.50000 H21B 2 0.963568 0.310354 0.371309 11.00000 -1.50000 H21C 2 0.946210 0.376664 0.297041 11.00000 -1.50000 AFIX 0 C22 1 0.915726 0.312016 0.521935 11.00000 0.02257 0.03894 = 0.02144 -0.00367 -0.00373 0.00571 AFIX 137 H22A 2 0.964980 0.301489 0.489259 11.00000 -1.50000 H22B 2 0.927386 0.264113 0.563131 11.00000 -1.50000 H22C 2 0.922776 0.379310 0.542338 11.00000 -1.50000 AFIX 0 C23 1 0.730794 0.203468 0.573012 11.00000 0.04055 0.03037 = 0.01559 0.00354 0.00173 0.00564 AFIX 137 H23A 2 0.710372 0.134069 0.565611 11.00000 -1.50000 H23B 2 0.682285 0.238851 0.597349 11.00000 -1.50000 H23C 2 0.797543 0.206950 0.604713 11.00000 -1.50000 AFIX 0 C24 1 0.551367 0.215446 0.435168 11.00000 0.02095 0.02500 = 0.01851 0.00490 0.00381 -0.00251 AFIX 13 H24 2 0.512294 0.232543 0.384576 11.00000 -1.20000 AFIX 0 C25 1 0.497001 0.263050 0.492127 11.00000 0.02801 0.04541 = 0.03723 -0.00033 0.01300 0.00397 AFIX 137 H25A 2 0.508523 0.334672 0.492932 11.00000 -1.50000 H25B 2 0.522550 0.235470 0.541867 11.00000 -1.50000 H25C 2 0.424811 0.249761 0.478377 11.00000 -1.50000 AFIX 0 C26 1 0.551288 0.103184 0.440969 11.00000 0.03937 0.02826 = 0.04549 0.00399 0.01342 -0.00956 AFIX 137 H26A 2 0.481900 0.079307 0.434859 11.00000 -1.50000 H26B 2 0.588389 0.083053 0.490152 11.00000 -1.50000 H26C 2 0.583526 0.074846 0.401633 11.00000 -1.50000 AFIX 0 C27 1 0.549429 0.474294 0.267229 11.00000 0.01762 0.01256 = 0.00901 0.00049 0.00449 -0.00036 C28 1 0.602262 0.569558 0.289894 11.00000 0.01344 0.01367 = 0.01805 -0.00196 0.00501 0.00084 C29 1 0.613979 0.644248 0.238580 11.00000 0.02633 0.01719 = 0.01653 -0.00264 0.00798 -0.00268 AFIX 43 H29 2 0.592517 0.632527 0.186535 11.00000 -1.20000 AFIX 0 C30 1 0.656135 0.734619 0.262189 11.00000 0.03725 0.01606 = 0.02662 -0.00209 0.01464 -0.00776 AFIX 43 H30 2 0.662960 0.784190 0.226350 11.00000 -1.20000 AFIX 0 C31 1 0.688561 0.753424 0.337901 11.00000 0.03483 0.01865 = 0.03054 -0.01086 0.01251 -0.01088 AFIX 43 H31 2 0.716437 0.815940 0.354144 11.00000 -1.20000 AFIX 0 C32 1 0.679772 0.680024 0.389362 11.00000 0.02411 0.02626 = 0.02007 -0.00911 0.00304 -0.00347 AFIX 43 H32 2 0.702518 0.691845 0.441258 11.00000 -1.20000 AFIX 0 C33 1 0.637830 0.589026 0.365562 11.00000 0.01972 0.01852 = 0.01749 -0.00066 0.00308 -0.00098 AFIX 43 H33 2 0.633276 0.539016 0.401568 11.00000 -1.20000 AFIX 0 C34 1 1.000000 0.690271 0.250000 10.50000 0.02903 0.02607 = 0.04674 0.00000 -0.00152 0.00000 AFIX 43 H34 2 1.000000 0.619968 0.250001 10.50000 -1.20000 AFIX 0 C35 1 0.926316 0.740511 0.276724 11.00000 0.03820 0.03716 = 0.06093 0.01559 0.01611 0.00748 AFIX 43 H35 2 0.875216 0.705180 0.295161 11.00000 -1.20000 AFIX 0 C36 1 0.926206 0.842492 0.276902 11.00000 0.06142 0.03828 = 0.05826 0.01043 0.02489 0.01853 AFIX 43 H36 2 0.875109 0.877455 0.295625 11.00000 -1.20000 AFIX 0 C37 1 1.000000 0.893744 0.250000 10.50000 0.07356 0.02730 = 0.03867 0.00000 0.00953 0.00000 AFIX 43 H37 2 1.000001 0.964046 0.250000 10.50000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa11_0m_a.res in P2/c REM R1 = 0.0406 for 5435 Fo > 4sig(Fo) and 0.0460 for all 5992 data REM 395 parameters refined using 75 restraints END WGHT 0.0347 1.9097 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.291, deepest hole -0.279, 1-sigma level 0.038 Q1 1 0.5000 0.2624 0.2500 10.50000 0.05 0.29 Q2 1 0.6452 0.3180 0.3353 11.00000 0.05 0.26 Q3 1 0.7323 0.3959 0.1572 11.00000 0.05 0.25 Q4 1 0.8352 0.1726 0.0791 11.00000 0.05 0.25 Q5 1 0.7858 0.2454 0.4814 11.00000 0.05 0.24 Q6 1 0.5818 0.4156 0.2775 11.00000 0.05 0.23 Q7 1 0.5811 0.5198 0.2786 11.00000 0.05 0.23 Q8 1 0.6939 0.1411 0.2347 11.00000 0.05 0.21 Q9 1 0.6505 0.3072 0.2424 11.00000 0.05 0.21 Q10 1 0.7805 0.2395 0.0910 11.00000 0.05 0.20 ; _shelx_res_checksum 73957 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 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 0.0126(2) 0.0109(2) 0.0118(2) 0.0009(2) 0.0021(2) 0.0003(2) N1 0.0153(6) 0.0190(6) 0.0140(6) -0.0006(5) 0.0001(5) 0.0025(5) N2 0.0190(6) 0.0169(6) 0.0125(6) 0.0008(5) 0.0022(5) 0.0018(5) C1 0.0118(6) 0.0154(7) 0.0121(6) -0.0001(5) -0.0009(5) 0.0006(5) C2 0.0136(6) 0.0147(7) 0.0137(7) -0.0014(5) -0.0007(5) -0.0010(5) C3 0.0158(7) 0.0180(7) 0.0143(7) -0.0006(5) 0.0030(5) -0.0029(6) C4 0.0156(7) 0.0185(7) 0.0181(7) -0.0047(6) 0.0021(6) 0.0000(6) C5 0.0188(7) 0.0130(7) 0.0217(7) -0.0022(6) 0.0029(6) 0.0016(6) C6 0.0135(7) 0.0155(7) 0.0170(7) 0.0002(5) -0.0004(5) 0.0004(5) C7A 0.0234(19) 0.0106(19) 0.0138(19) -0.0004(18) 0.0045(15) 0.0009(15) C7D 0.022(2) 0.016(2) 0.016(2) -0.003(2) 0.0089(19) -0.0044(18) C8A 0.025(2) 0.0187(17) 0.028(3) 0.000(2) 0.006(2) -0.0066(15) C8D 0.036(3) 0.017(2) 0.030(4) -0.003(3) 0.012(3) -0.003(2) C9A 0.040(3) 0.020(2) 0.031(2) 0.0018(16) -0.002(2) 0.000(2) C9D 0.035(3) 0.018(3) 0.019(2) 0.0020(18) 0.003(2) 0.008(3) C10 0.0253(8) 0.0186(7) 0.0265(8) -0.0048(6) 0.0119(7) -0.0002(6) C11 0.0247(9) 0.0461(11) 0.0438(11) -0.0201(9) 0.0063(8) 0.0080(8) C12 0.0376(9) 0.0282(9) 0.0206(8) -0.0066(7) 0.0053(7) 0.0031(7) C13 0.0226(7) 0.0138(7) 0.0230(8) 0.0032(6) 0.0078(6) 0.0035(6) C14 0.0297(9) 0.0260(8) 0.0259(8) 0.0097(7) 0.0069(7) 0.0084(7) C15 0.0400(10) 0.0191(8) 0.0367(10) 0.0015(7) 0.0137(8) -0.0055(7) C16 0.0167(7) 0.0128(6) 0.0147(7) -0.0002(5) 0.0035(5) 0.0026(5) C17 0.0216(8) 0.0216(7) 0.0132(7) -0.0024(6) -0.0011(6) 0.0071(6) C18 0.0246(8) 0.0191(7) 0.0131(7) -0.0009(6) 0.0009(6) 0.0067(6) C19 0.0165(7) 0.0279(8) 0.0204(7) 0.0024(6) 0.0011(6) -0.0033(6) C20 0.0231(8) 0.0295(9) 0.0363(9) 0.0017(7) -0.0023(7) -0.0078(7) C21 0.0185(8) 0.0476(11) 0.0272(9) -0.0020(8) 0.0056(7) -0.0021(7) C22 0.0226(8) 0.0389(10) 0.0214(8) -0.0037(7) -0.0037(6) 0.0057(7) C23 0.0405(10) 0.0304(9) 0.0156(8) 0.0035(7) 0.0017(7) 0.0056(7) C24 0.0210(8) 0.0250(8) 0.0185(7) 0.0049(6) 0.0038(6) -0.0025(6) C25 0.0280(9) 0.0454(11) 0.0372(10) -0.0003(8) 0.0130(8) 0.0040(8) C26 0.0394(10) 0.0283(9) 0.0455(11) 0.0040(8) 0.0134(8) -0.0096(8) C27 0.0176(7) 0.0126(6) 0.0090(6) 0.0005(5) 0.0045(5) -0.0004(5) C28 0.0134(6) 0.0137(7) 0.0181(7) -0.0020(5) 0.0050(5) 0.0008(5) C29 0.0263(8) 0.0172(7) 0.0165(7) -0.0026(6) 0.0080(6) -0.0027(6) C30 0.0373(9) 0.0161(7) 0.0266(8) -0.0021(6) 0.0146(7) -0.0078(7) C31 0.0348(9) 0.0186(8) 0.0305(9) -0.0109(7) 0.0125(7) -0.0109(7) C32 0.0241(8) 0.0263(8) 0.0201(8) -0.0091(6) 0.0030(6) -0.0035(6) C33 0.0197(7) 0.0185(7) 0.0175(7) -0.0007(6) 0.0031(6) -0.0010(6) C34 0.0290(13) 0.0261(12) 0.0467(15) 0.0000 -0.0015(11) 0.0000 C35 0.0382(11) 0.0372(11) 0.0609(13) 0.0156(10) 0.0161(10) 0.0075(9) C36 0.0614(14) 0.0383(11) 0.0583(13) 0.0104(10) 0.0249(11) 0.0185(10) C37 0.074(2) 0.0273(14) 0.0387(15) 0.0000 0.0095(15) 0.0000 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 0.59660(3) 0.33186(3) 0.27210(2) 1.000 0.0118(1) d . . . N1 N Uani 0.77720(9) 0.33409(9) 0.40546(6) 1.000 0.0164(3) d . . . N2 N Uani 0.65384(9) 0.25593(9) 0.43853(6) 1.000 0.0162(3) d . . . C1 C Uani 0.69217(10) 0.28079(10) 0.20576(7) 1.000 0.0135(4) d . . . C2 C Uani 0.73484(10) 0.33823(10) 0.15443(7) 1.000 0.0144(4) d . . . C3 C Uani 0.79065(10) 0.29446(11) 0.10545(8) 1.000 0.0160(4) d . . . C4 C Uani 0.80770(10) 0.19333(11) 0.10495(8) 1.000 0.0175(4) d . . . C5 C Uani 0.76799(11) 0.13590(11) 0.15600(8) 1.000 0.0179(4) d . . . C6 C Uani 0.71157(10) 0.17746(10) 0.20517(8) 1.000 0.0157(4) d . . . C7A C Uani 0.7248(7) 0.4531(10) 0.1528(6) 0.56(2) 0.0158(11) d DUP A 1 C7D C Uani 0.7181(9) 0.4471(14) 0.1474(8) 0.44(2) 0.0173(12) d DUP A 2 C8A C Uani 0.8266(5) 0.5050(7) 0.1648(5) 0.56(2) 0.0238(13) d DUP A 1 C8D C Uani 0.8124(7) 0.5060(8) 0.1413(7) 0.44(2) 0.0269(18) d DUP A 2 C9A C Uani 0.6607(7) 0.4875(7) 0.0791(5) 0.56(2) 0.0314(14) d DUP A 1 C9D C Uani 0.6326(7) 0.4762(8) 0.0839(5) 0.44(2) 0.0242(16) d DUP A 2 C10 C Uani 0.86659(12) 0.14701(11) 0.05003(9) 1.000 0.0226(4) d . . . C11 C Uani 0.96074(13) 0.09333(15) 0.08920(11) 1.000 0.0382(6) d . . . C12 C Uani 0.80175(13) 0.07605(12) -0.00339(9) 1.000 0.0288(5) d . . . C13 C Uani 0.67637(11) 0.10854(10) 0.26195(8) 1.000 0.0193(4) d . . . C14 C Uani 0.76298(12) 0.08582(12) 0.32645(9) 1.000 0.0270(5) d . . . C15 C Uani 0.63061(14) 0.01144(12) 0.22880(10) 1.000 0.0311(5) d . . . C16 C Uani 0.67997(10) 0.30700(10) 0.38049(8) 1.000 0.0147(4) d . . . C17 C Uani 0.81184(11) 0.29846(11) 0.47773(8) 1.000 0.0193(4) d . . . C18 C Uani 0.73413(11) 0.25014(11) 0.49867(8) 1.000 0.0193(4) d . . . C19 C Uani 0.83439(11) 0.39517(12) 0.35985(8) 1.000 0.0219(4) d . . . C20 C Uani 0.87940(12) 0.48740(13) 0.40172(10) 1.000 0.0306(5) d . . . C21 C Uani 0.91332(12) 0.33481(14) 0.32949(9) 1.000 0.0309(5) d . . . C22 C Uani 0.91573(12) 0.31202(13) 0.52193(9) 1.000 0.0286(5) d . . . C23 C Uani 0.73079(14) 0.20347(13) 0.57301(8) 1.000 0.0293(5) d . . . C24 C Uani 0.55137(11) 0.21545(11) 0.43517(8) 1.000 0.0215(4) d . . . C25 C Uani 0.49700(14) 0.26305(15) 0.49213(11) 1.000 0.0360(6) d . . . C26 C Uani 0.55129(15) 0.10318(13) 0.44097(11) 1.000 0.0370(6) d . . . C27 C Uani 0.54943(10) 0.47429(10) 0.26723(7) 1.000 0.0128(4) d . . . C28 C Uani 0.60226(10) 0.56956(10) 0.28989(8) 1.000 0.0148(4) d . . . C29 C Uani 0.61398(11) 0.64425(11) 0.23858(8) 1.000 0.0195(4) d . . . C30 C Uani 0.65614(13) 0.73462(11) 0.26219(9) 1.000 0.0256(5) d . . . C31 C Uani 0.68856(13) 0.75342(12) 0.33790(9) 1.000 0.0271(5) d . . . C32 C Uani 0.67977(12) 0.68002(12) 0.38936(9) 1.000 0.0236(5) d . . . C33 C Uani 0.63783(11) 0.58903(11) 0.36556(8) 1.000 0.0186(4) d . . . C34 C Uani 1.00000 0.69027(19) 0.25000 1.000 0.0350(8) d STP . . C35 C Uani 0.92632(15) 0.74051(15) 0.27672(12) 1.000 0.0445(7) d . . . C36 C Uani 0.92621(18) 0.84249(16) 0.27690(13) 1.000 0.0509(7) d . . . C37 C Uani 1.00000 0.8937(2) 0.25000 1.000 0.0468(10) d STP . . H3 H Uiso 0.81772 0.33531 0.07144 1.000 0.0190 c RU . . H5 H Uiso 0.77959 0.06653 0.15743 1.000 0.0220 c RU . . H7A H Uiso 0.68982 0.47319 0.19442 0.56(2) 0.0190 c RUP A 1 H7D H Uiso 0.69722 0.46900 0.19487 0.44(2) 0.0210 c RUP A 2 H8A H Uiso 0.86231 0.48674 0.12442 0.56(2) 0.0360 c RUP A 1 H8B H Uiso 0.86629 0.48465 0.21304 0.56(2) 0.0360 c RUP A 1 H8C H Uiso 0.81654 0.57678 0.16461 0.56(2) 0.0360 c RUP A 1 H8D H Uiso 0.82853 0.49702 0.09120 0.44(2) 0.0410 c RUP A 2 H8E H Uiso 0.86863 0.48248 0.17903 0.44(2) 0.0410 c RUP A 2 H8F H Uiso 0.80066 0.57633 0.14961 0.44(2) 0.0410 c RUP A 2 H9A H Uiso 0.68904 0.46172 0.03702 0.56(2) 0.0470 c RUP A 1 H9B H Uiso 0.65990 0.56000 0.07737 0.56(2) 0.0470 c RUP A 1 H9C H Uiso 0.59188 0.46288 0.07577 0.56(2) 0.0470 c RUP A 1 H9D H Uiso 0.64555 0.44892 0.03655 0.44(2) 0.0360 c RUP A 2 H9E H Uiso 0.62843 0.54847 0.08029 0.44(2) 0.0360 c RUP A 2 H9F H Uiso 0.56906 0.44979 0.09419 0.44(2) 0.0360 c RUP A 2 H10 H Uiso 0.88838 0.20159 0.01939 1.000 0.0270 c RU . . H11A H Uiso 1.00083 0.07286 0.05200 1.000 0.0570 c RU . . H11B H Uiso 0.94132 0.03482 0.11510 1.000 0.0570 c RU . . H11C H Uiso 1.00056 0.13783 0.12565 1.000 0.0570 c RU . . H12A H Uiso 0.74019 0.10990 -0.02732 1.000 0.0430 c RU . . H12B H Uiso 0.78426 0.01865 0.02463 1.000 0.0430 c RU . . H12C H Uiso 0.83909 0.05396 -0.04185 1.000 0.0430 c RU . . H13 H Uiso 0.62349 0.14433 0.28344 1.000 0.0230 c RU . . H14A H Uiso 0.81680 0.05189 0.30692 1.000 0.0400 c RU . . H14B H Uiso 0.73878 0.04325 0.36310 1.000 0.0400 c RU . . H14C H Uiso 0.78886 0.14777 0.35065 1.000 0.0400 c RU . . H15A H Uiso 0.57485 0.02565 0.18760 1.000 0.0470 c RU . . H15B H Uiso 0.60565 -0.02645 0.26765 1.000 0.0470 c RU . . H15C H Uiso 0.68195 -0.02719 0.20986 1.000 0.0470 c RU . . H19 H Uiso 0.78511 0.41876 0.31548 1.000 0.0260 c RU . . H20A H Uiso 0.89751 0.53528 0.36586 1.000 0.0460 c RU . . H20B H Uiso 0.93961 0.46901 0.43778 1.000 0.0460 c RU . . H20C H Uiso 0.82997 0.51709 0.42836 1.000 0.0460 c RU . . H21A H Uiso 0.88092 0.27862 0.30059 1.000 0.0460 c RU . . H21B H Uiso 0.96357 0.31035 0.37131 1.000 0.0460 c RU . . H21C H Uiso 0.94621 0.37666 0.29704 1.000 0.0460 c RU . . H22A H Uiso 0.96498 0.30149 0.48926 1.000 0.0430 c RU . . H22B H Uiso 0.92739 0.26411 0.56313 1.000 0.0430 c RU . . H22C H Uiso 0.92278 0.37931 0.54234 1.000 0.0430 c RU . . H23A H Uiso 0.71037 0.13407 0.56561 1.000 0.0440 c RU . . H23B H Uiso 0.68229 0.23885 0.59735 1.000 0.0440 c RU . . H23C H Uiso 0.79754 0.20695 0.60471 1.000 0.0440 c RU . . H24 H Uiso 0.51229 0.23254 0.38458 1.000 0.0260 c RU . . H25A H Uiso 0.50852 0.33467 0.49293 1.000 0.0540 c RU . . H25B H Uiso 0.52255 0.23547 0.54187 1.000 0.0540 c RU . . H25C H Uiso 0.42481 0.24976 0.47838 1.000 0.0540 c RU . . H26A H Uiso 0.48190 0.07931 0.43486 1.000 0.0550 c RU . . H26B H Uiso 0.58839 0.08305 0.49015 1.000 0.0550 c RU . . H26C H Uiso 0.58353 0.07485 0.40163 1.000 0.0550 c RU . . H29 H Uiso 0.59252 0.63253 0.18654 1.000 0.0230 c RU . . H30 H Uiso 0.66296 0.78419 0.22635 1.000 0.0310 c RU . . H31 H Uiso 0.71644 0.81594 0.35414 1.000 0.0330 c RU . . H32 H Uiso 0.70252 0.69184 0.44126 1.000 0.0280 c RU . . H33 H Uiso 0.63328 0.53902 0.40157 1.000 0.0220 c RU . . H34 H Uiso 1.00000 0.61997 0.25000 1.000 0.0420 c RUP . . H35 H Uiso 0.87522 0.70518 0.29516 1.000 0.0530 c RU . . H36 H Uiso 0.87511 0.87745 0.29563 1.000 0.0610 c RU . . H37 H Uiso 1.00000 0.96405 0.25000 1.000 0.0560 c RUP . . 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 C1 Al1 C16 101.99(6) . . . yes C1 Al1 C27 121.62(6) . . . yes Al1 Al1 C1 121.95(4) 2_655 . . yes C16 Al1 C27 107.64(5) . . . yes Al1 Al1 C16 128.83(4) 2_655 . . yes Al1 Al1 C27 72.19(4) 2_655 . . yes C16 N1 C17 111.05(12) . . . yes C16 N1 C19 122.32(11) . . . yes C17 N1 C19 126.62(12) . . . yes C16 N2 C18 111.08(12) . . . yes C16 N2 C24 121.95(11) . . . yes C18 N2 C24 126.96(12) . . . yes Al1 C1 C2 125.58(10) . . . yes Al1 C1 C6 118.32(10) . . . yes C2 C1 C6 115.86(12) . . . no C1 C2 C3 121.29(13) . . . no C1 C2 C7A 121.0(4) . . . no C1 C2 C7D 121.6(5) . . . no C3 C2 C7A 117.7(4) . . . no C3 C2 C7D 117.0(5) . . . no C2 C3 C4 122.07(13) . . . no C3 C4 C5 117.46(13) . . . no C3 C4 C10 121.20(13) . . . no C5 C4 C10 121.34(13) . . . no C4 C5 C6 121.70(13) . . . no C1 C6 C5 121.61(13) . . . no C1 C6 C13 120.86(12) . . . no C5 C6 C13 117.43(12) . . . no C2 C7A C8A 112.5(7) . . . no C2 C7A C9A 110.7(8) . . . no C8A C7A C9A 109.8(9) . . . no C8D C7D C9D 109.9(12) . . . no C2 C7D C8D 113.9(10) . . . no C2 C7D C9D 113.6(11) . . . no C4 C10 C11 112.54(14) . . . no C11 C10 C12 109.46(13) . . . no C4 C10 C12 111.52(13) . . . no C14 C13 C15 109.19(12) . . . no C6 C13 C14 110.44(12) . . . no C6 C13 C15 114.31(12) . . . no Al1 C16 N1 126.03(10) . . . yes Al1 C16 N2 129.32(10) . . . yes N1 C16 N2 104.50(12) . . . yes N1 C17 C18 106.61(13) . . . yes N1 C17 C22 125.68(13) . . . yes C18 C17 C22 127.71(14) . . . no N2 C18 C23 125.58(14) . . . yes N2 C18 C17 106.75(12) . . . yes C17 C18 C23 127.60(14) . . . no N1 C19 C20 112.18(12) . . . yes N1 C19 C21 112.04(13) . . . yes C20 C19 C21 111.97(13) . . . no C25 C24 C26 111.67(14) . . . no N2 C24 C26 112.20(13) . . . yes N2 C24 C25 112.45(13) . . . yes Al1 C27 C28 132.53(10) . . . yes Al1 C27 C27 107.09(10) . . 2_655 yes C27 C27 C28 120.30(12) 2_655 . . no C27 C28 C29 122.95(13) . . . no C27 C28 C33 119.72(12) . . . no C29 C28 C33 117.25(13) . . . no C28 C29 C30 121.34(13) . . . no C29 C30 C31 120.46(14) . . . no C30 C31 C32 119.17(15) . . . no C31 C32 C33 120.34(15) . . . no C28 C33 C32 121.41(14) . . . 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 C7A H7A 108.00 . . . no C8A C7A H7A 108.00 . . . no C9A C7A H7A 108.00 . . . no C2 C7D H7D 106.00 . . . no C8D C7D H7D 106.00 . . . no C9D C7D H7D 106.00 . . . no H8A C8A H8B 109.00 . . . no H8A C8A H8C 109.00 . . . no H8B C8A H8C 110.00 . . . no C7A C8A H8A 109.00 . . . no C7A C8A H8B 109.00 . . . no C7A C8A H8C 109.00 . . . no H8D C8D H8E 109.00 . . . no H8D C8D H8F 109.00 . . . no H8E C8D H8F 110.00 . . . no C7D C8D H8D 109.00 . . . no C7D C8D H8E 109.00 . . . no C7D C8D H8F 109.00 . . . no C7A C9A H9A 110.00 . . . no H9A C9A H9B 110.00 . . . no H9A C9A H9C 109.00 . . . no H9B C9A H9C 109.00 . . . no C7A C9A H9B 109.00 . . . no C7A C9A H9C 109.00 . . . no H9D C9D H9E 109.00 . . . no C7D C9D H9D 109.00 . . . no H9D C9D H9F 109.00 . . . no H9E C9D H9F 110.00 . . . no C7D C9D H9E 109.00 . . . no C7D C9D H9F 109.00 . . . no C12 C10 H10 108.00 . . . no C4 C10 H10 108.00 . . . no C11 C10 H10 108.00 . . . 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 108.00 . . . no C14 C13 H13 108.00 . . . no C15 C13 H13 108.00 . . . no C13 C14 H14A 109.00 . . . no C13 C14 H14C 109.00 . . . no H14A C14 H14B 109.00 . . . no C13 C14 H14B 109.00 . . . no H14B C14 H14C 109.00 . . . no H14A C14 H14C 109.00 . . . no C13 C15 H15B 109.00 . . . no C13 C15 H15A 109.00 . . . no H15A C15 H15B 109.00 . . . no H15A C15 H15C 109.00 . . . no C13 C15 H15C 109.00 . . . no H15B C15 H15C 109.00 . . . no C21 C19 H19 107.00 . . . no C20 C19 H19 107.00 . . . no N1 C19 H19 107.00 . . . no C19 C20 H20C 109.00 . . . no C19 C20 H20B 109.00 . . . no C19 C20 H20A 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 H23C 109.00 . . . no C18 C23 H23A 109.00 . . . no C18 C23 H23B 109.00 . . . no H23B C23 H23C 109.00 . . . no H23A C23 H23B 109.00 . . . no H23A C23 H23C 109.00 . . . no N2 C24 H24 107.00 . . . no C25 C24 H24 107.00 . . . no C26 C24 H24 107.00 . . . no H25B C25 H25C 109.00 . . . 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 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 C29 C30 H30 120.00 . . . no C31 C30 H30 120.00 . . . no C30 C31 H31 120.00 . . . no C32 C31 H31 120.00 . . . no C31 C32 H32 120.00 . . . no C33 C32 H32 120.00 . . . no C28 C33 H33 119.00 . . . no C32 C33 H33 119.00 . . . no C35 C34 C35 120.4(2) . . 2_755 no C34 C35 C36 119.9(2) . . . no C35 C36 C37 120.1(2) . . . no C36 C37 C36 119.6(2) . . 2_755 no C35 C34 H34 120.00 . . . no C35 C34 H34 120.00 2_755 . . no C34 C35 H35 120.00 . . . no C36 C35 H35 120.00 . . . no C35 C36 H36 120.00 . . . no C37 C36 H36 120.00 . . . no C36 C37 H37 120.00 . . . no C36 C37 H37 120.00 2_755 . . 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 C1 2.0413(14) . . yes Al1 C16 2.1097(15) . . yes Al1 C27 2.0246(14) . . yes Al1 Al1 2.5918(6) . 2_655 yes N1 C16 1.3617(18) . . yes N1 C17 1.3962(18) . . yes N1 C19 1.4830(19) . . yes N2 C16 1.3592(18) . . yes N2 C18 1.3955(19) . . yes N2 C24 1.4817(19) . . yes C1 C2 1.4143(19) . . no C1 C6 1.4212(19) . . no C2 C3 1.3984(19) . . no C2 C7A 1.558(14) . . no C2 C7D 1.491(19) . . no C3 C4 1.386(2) . . no C4 C5 1.390(2) . . no C4 C10 1.520(2) . . no C5 C6 1.394(2) . . no C6 C13 1.528(2) . . no C7A C8A 1.526(13) . . no C7A C9A 1.529(14) . . no C7D C8D 1.525(18) . . no C7D C9D 1.529(17) . . no C10 C11 1.525(2) . . no C10 C12 1.523(2) . . no C13 C15 1.527(2) . . no C13 C14 1.530(2) . . no C17 C22 1.498(2) . . no C17 C18 1.350(2) . . no C18 C23 1.498(2) . . no C19 C21 1.525(2) . . no C19 C20 1.528(2) . . no C24 C25 1.517(2) . . no C24 C26 1.521(2) . . no C27 C28 1.4936(19) . . no C27 C27 1.3701(19) . 2_655 no C28 C33 1.396(2) . . no C28 C29 1.402(2) . . no C29 C30 1.383(2) . . no C30 C31 1.388(2) . . no C31 C32 1.383(2) . . no C32 C33 1.390(2) . . no C3 H3 0.9500 . . no C5 H5 0.9500 . . no C7A H7A 1.0000 . . no C7D H7D 1.0000 . . no C8A H8B 0.9800 . . no C8A H8C 0.9800 . . no C8A H8A 0.9800 . . no C8D H8F 0.9800 . . no C8D H8D 0.9800 . . no C8D H8E 0.9800 . . no C9A H9B 0.9800 . . no C9A H9C 0.9800 . . no C9A H9A 0.9800 . . no C9D H9F 0.9800 . . no C9D H9D 0.9800 . . no C9D H9E 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 H14B 0.9800 . . no C14 H14C 0.9800 . . no C14 H14A 0.9800 . . no C15 H15C 0.9800 . . no C15 H15A 0.9800 . . no C15 H15B 0.9800 . . no C19 H19 1.0000 . . no C20 H20B 0.9800 . . no C20 H20A 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 H23C 0.9800 . . no C23 H23A 0.9800 . . no C23 H23B 0.9800 . . no C24 H24 1.0000 . . no C25 H25C 0.9800 . . no C25 H25A 0.9800 . . no C25 H25B 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C26 H26C 0.9800 . . no C29 H29 0.9500 . . no C30 H30 0.9500 . . no C31 H31 0.9500 . . no C32 H32 0.9500 . . no C33 H33 0.9500 . . no C34 C35 1.366(2) . . no C34 C35 1.366(2) . 2_755 no C35 C36 1.378(3) . . no C36 C37 1.376(3) . . no C34 H34 0.9500 . . no C35 H35 0.9500 . . no C36 H36 0.9500 . . no C37 H37 0.9500 . . 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 C16 Al1 C1 C2 -117.55(12) . . . . no C16 Al1 C1 C6 68.46(11) . . . . no C27 Al1 C1 C2 2.09(14) . . . . no C27 Al1 C1 C6 -171.90(10) . . . . no Al1 Al1 C1 C2 89.83(12) 2_655 . . . no Al1 Al1 C1 C6 -84.16(11) 2_655 . . . no C1 Al1 C16 N1 49.61(13) . . . . no C1 Al1 C16 N2 -125.21(13) . . . . no C27 Al1 C16 N1 -79.43(13) . . . . no C27 Al1 C16 N2 105.75(13) . . . . no Al1 Al1 C16 N1 -160.46(10) 2_655 . . . no Al1 Al1 C16 N2 24.73(15) 2_655 . . . no C1 Al1 C27 C28 -69.14(14) . . . . no C1 Al1 C27 C27 107.70(10) . . . 2_655 no C16 Al1 C27 C28 47.71(14) . . . . no C16 Al1 C27 C27 -135.45(9) . . . 2_655 no Al1 Al1 C27 C28 173.80(13) 2_655 . . . no Al1 Al1 C27 C27 -9.36(8) 2_655 . . 2_655 no C1 Al1 Al1 C1 133.04(7) . . 2_655 2_655 no C1 Al1 Al1 C16 -11.69(7) . . 2_655 2_655 no C1 Al1 Al1 C27 -110.31(6) . . 2_655 2_655 no C16 Al1 Al1 C1 -11.69(7) . . 2_655 2_655 no C16 Al1 Al1 C16 -156.41(7) . . 2_655 2_655 no C16 Al1 Al1 C27 104.97(6) . . 2_655 2_655 no C27 Al1 Al1 C1 -110.31(6) . . 2_655 2_655 no C27 Al1 Al1 C16 104.97(6) . . 2_655 2_655 no C27 Al1 Al1 C27 6.34(5) . . 2_655 2_655 no C17 N1 C16 Al1 -174.64(10) . . . . no C17 N1 C16 N2 1.22(15) . . . . no C19 N1 C16 Al1 6.43(19) . . . . no C19 N1 C16 N2 -177.71(12) . . . . no C16 N1 C17 C18 -1.28(17) . . . . no C16 N1 C17 C22 178.47(14) . . . . no C19 N1 C17 C18 177.59(13) . . . . no C19 N1 C17 C22 -2.7(2) . . . . no C16 N1 C19 C20 125.72(14) . . . . no C16 N1 C19 C21 -107.33(15) . . . . no C17 N1 C19 C20 -53.04(19) . . . . no C17 N1 C19 C21 73.91(18) . . . . no C18 N2 C16 Al1 174.95(10) . . . . no C18 N2 C16 N1 -0.72(15) . . . . no C24 N2 C16 Al1 -6.2(2) . . . . no C24 N2 C16 N1 178.12(12) . . . . no C16 N2 C18 C17 -0.04(17) . . . . no C16 N2 C18 C23 177.02(14) . . . . no C24 N2 C18 C17 -178.81(13) . . . . no C24 N2 C18 C23 -1.8(2) . . . . no C16 N2 C24 C25 -115.54(15) . . . . no C16 N2 C24 C26 117.59(15) . . . . no C18 N2 C24 C25 63.11(19) . . . . no C18 N2 C24 C26 -63.76(19) . . . . no Al1 C1 C2 C3 -172.82(10) . . . . no Al1 C1 C2 C7A 9.7(5) . . . . no C6 C1 C2 C3 1.31(19) . . . . no C6 C1 C2 C7A -176.2(4) . . . . no Al1 C1 C6 C5 173.64(11) . . . . no Al1 C1 C6 C13 -10.07(17) . . . . no C2 C1 C6 C5 -0.9(2) . . . . no C2 C1 C6 C13 175.36(12) . . . . no C1 C2 C3 C4 -0.5(2) . . . . no C7A C2 C3 C4 177.1(4) . . . . no C1 C2 C7A C8A 122.7(6) . . . . no C1 C2 C7A C9A -114.1(6) . . . . no C3 C2 C7A C8A -54.9(8) . . . . no C3 C2 C7A C9A 68.3(7) . . . . no C2 C3 C4 C5 -0.7(2) . . . . no C2 C3 C4 C10 178.60(13) . . . . no C3 C4 C5 C6 1.1(2) . . . . no C10 C4 C5 C6 -178.22(14) . . . . no C3 C4 C10 C11 119.85(16) . . . . no C3 C4 C10 C12 -116.69(15) . . . . no C5 C4 C10 C11 -60.85(19) . . . . no C5 C4 C10 C12 62.61(18) . . . . no C4 C5 C6 C1 -0.3(2) . . . . no C4 C5 C6 C13 -176.68(13) . . . . no C1 C6 C13 C14 -99.24(15) . . . . no C1 C6 C13 C15 137.18(14) . . . . no C5 C6 C13 C14 77.20(16) . . . . no C5 C6 C13 C15 -46.38(19) . . . . no N1 C17 C18 N2 0.77(16) . . . . no N1 C17 C18 C23 -176.20(15) . . . . no C22 C17 C18 N2 -178.97(14) . . . . no C22 C17 C18 C23 4.1(3) . . . . no Al1 C27 C28 C29 116.18(14) . . . . no Al1 C27 C28 C33 -67.15(18) . . . . no C27 C27 C28 C29 -60.32(19) 2_655 . . . no C27 C27 C28 C33 116.34(15) 2_655 . . . no Al1 C27 C27 Al1 11.97(10) . . 2_655 2_655 no Al1 C27 C27 C28 -170.73(10) . . 2_655 2_655 no C28 C27 C27 Al1 -170.73(10) . . 2_655 2_655 no C28 C27 C27 C28 6.58(19) . . 2_655 2_655 no C27 C28 C29 C30 174.74(14) . . . . no C33 C28 C29 C30 -2.0(2) . . . . no C27 C28 C33 C32 -174.53(14) . . . . no C29 C28 C33 C32 2.3(2) . . . . no C28 C29 C30 C31 0.3(2) . . . . no C29 C30 C31 C32 1.1(3) . . . . no C30 C31 C32 C33 -0.8(3) . . . . no C31 C32 C33 C28 -1.0(2) . . . . no C35 C34 C35 C36 -0.1(3) 2_755 . . . no C34 C35 C36 C37 0.2(3) . . . . no C35 C36 C37 C36 -0.1(3) . . . 2_755 no