#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:34:34 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257388 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557840.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_1557840 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_moiety 'C54 H90 Al2 N4' _chemical_formula_sum 'C54 H90 Al2 N4' _chemical_formula_weight 849.26 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_update_record ; 2020-03-09 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.846(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.4062(10) _cell_length_b 18.1378(16) _cell_length_c 24.620(2) _cell_measurement_reflns_used 9773 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.3407 _cell_measurement_theta_min 2.4012 _cell_volume 5422.0(8) _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 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 0.0693 _diffrn_reflns_av_unetI/netI 0.0401 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 73016 _diffrn_reflns_reduction_process ; ; _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 25.34 _diffrn_reflns_theta_min 2.02 _exptl_absorpt_coefficient_mu 0.090 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6590 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_crystal_colour 'clear yellow' _exptl_crystal_density_diffrn 1.040 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description fragment _exptl_crystal_F_000 1872 _exptl_crystal_size_max 0.338 _exptl_crystal_size_mid 0.285 _exptl_crystal_size_min 0.211 _refine_diff_density_max 1.218 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 581 _refine_ls_number_reflns 9874 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0949 _refine_ls_R_factor_gt 0.0645 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0928P)^2^+5.7739P] WHERE P=(FO^2^+2FC^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1672 _refine_ls_wR_factor_ref 0.1923 _reflns_number_gt 7057 _reflns_number_total 9874 _reflns_threshold_expression I>2\s(I) _cod_data_source_file d0sc01561j2.cif _cod_data_source_block weeca16_0m _cod_depositor_comments ;Adding full bibliography for 1557836--1557841.cif. Adding full bibliography for 1557836--1557841.cif. ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557840 _shelx_res_file ; TITL WeeCa16_0m_a.res in P2(1)/c WeeCa16_0m.res created by SHELXL-2016/6 at 19:43:27 on 17-Dec-2019 CELL 0.71073 12.4062 18.1378 24.6197 90.000 101.846 90.000 ZERR 4.00 0.0010 0.0016 0.0021 0.000 0.003 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N AL UNIT 216 360 16 8 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 ACTA L.S. 4 FMAP 2 PLAN 5 0 0.00 HTAB BOND $H CONF DFIX 0.990 0.001 C53 H53A C53 H53B C54 H54A C54 H54B WGHT 0.092800 5.773900 FVAR 0.34188 AL1 4 0.400631 0.246784 0.369263 11.00000 0.03940 0.03136 = 0.02036 -0.00132 0.00945 -0.00253 AL2 4 0.600514 0.255370 0.352189 11.00000 0.03898 0.02821 = 0.02015 0.00178 0.00776 -0.00377 N1 3 0.297946 0.197670 0.465197 11.00000 0.04724 0.03139 = 0.02571 0.00464 0.00838 -0.00521 N2 3 0.425949 0.275169 0.497038 11.00000 0.03872 0.02672 = 0.01735 -0.00070 0.00830 0.00257 N3 3 0.708477 0.261029 0.251579 11.00000 0.03955 0.03000 = 0.02480 -0.00222 0.00828 -0.00050 N4 3 0.590708 0.349696 0.242924 11.00000 0.03480 0.03060 = 0.02158 0.00452 0.00814 -0.00224 C1 1 0.264065 0.287212 0.316013 11.00000 0.03316 0.02746 = 0.01991 0.00081 0.01019 -0.00500 C2 1 0.225166 0.359347 0.321986 11.00000 0.04206 0.02712 = 0.02278 -0.00186 0.01240 -0.00500 C3 1 0.146525 0.392774 0.280880 11.00000 0.04664 0.02158 = 0.03033 0.00027 0.01413 0.00195 AFIX 43 H3 2 0.122794 0.441413 0.286667 11.00000 -1.20000 AFIX 0 C4 1 0.101837 0.356661 0.231515 11.00000 0.03185 0.03212 = 0.02803 0.00374 0.00976 -0.00055 C5 1 0.136608 0.284915 0.225789 11.00000 0.03436 0.02764 = 0.02454 -0.00275 0.00902 -0.00319 AFIX 43 H5 2 0.105669 0.258423 0.193004 11.00000 -1.20000 AFIX 0 C6 1 0.215439 0.250116 0.266425 11.00000 0.03443 0.02745 = 0.02195 0.00014 0.01086 -0.00249 C7 1 0.269287 0.403545 0.374773 11.00000 0.05839 0.02754 = 0.02523 -0.00429 0.00941 -0.00159 AFIX 13 H7 2 0.326539 0.372785 0.399108 11.00000 -1.20000 AFIX 0 C8 1 0.179424 0.418419 0.406093 11.00000 0.10551 0.12127 = 0.05682 -0.05357 0.04588 -0.03970 AFIX 137 H8A 2 0.122330 0.449011 0.383344 11.00000 -1.50000 H8B 2 0.210311 0.444329 0.440722 11.00000 -1.50000 H8C 2 0.147092 0.371607 0.414616 11.00000 -1.50000 AFIX 0 C9 1 0.323048 0.475253 0.363651 11.00000 0.10119 0.05220 = 0.03845 -0.00905 0.01030 -0.03456 AFIX 137 H9A 2 0.383047 0.465082 0.344308 11.00000 -1.50000 H9B 2 0.352635 0.500060 0.398923 11.00000 -1.50000 H9C 2 0.268307 0.507093 0.340512 11.00000 -1.50000 AFIX 0 C10 1 0.021530 0.394096 0.185050 11.00000 0.03938 0.03230 = 0.03766 0.00477 0.00658 0.00309 AFIX 13 H10 2 -0.012278 0.354930 0.158331 11.00000 -1.20000 AFIX 0 C11 1 -0.071640 0.432798 0.205486 11.00000 0.04863 0.05085 = 0.05660 -0.00113 0.00757 0.01444 AFIX 137 H11A 2 -0.126195 0.450598 0.173602 11.00000 -1.50000 H11B 2 -0.041904 0.474625 0.229053 11.00000 -1.50000 H11C 2 -0.106755 0.398068 0.226951 11.00000 -1.50000 AFIX 0 C12 1 0.080572 0.447881 0.153543 11.00000 0.05717 0.04945 = 0.04751 0.02077 0.00707 0.00224 AFIX 137 H12A 2 0.140345 0.422228 0.140798 11.00000 -1.50000 H12B 2 0.111104 0.488588 0.178112 11.00000 -1.50000 H12C 2 0.028229 0.467411 0.121463 11.00000 -1.50000 AFIX 0 C13 1 0.247428 0.171149 0.255580 11.00000 0.04841 0.02889 = 0.02194 0.00004 0.00886 0.00450 AFIX 13 H13 2 0.309713 0.156851 0.286421 11.00000 -1.20000 AFIX 0 C14 1 0.153545 0.117487 0.256338 11.00000 0.07354 0.02879 = 0.03552 -0.00260 0.01616 -0.00341 AFIX 137 H14A 2 0.090927 0.130043 0.226510 11.00000 -1.50000 H14B 2 0.131120 0.120645 0.292186 11.00000 -1.50000 H14C 2 0.178093 0.067195 0.250806 11.00000 -1.50000 AFIX 0 C15 1 0.288290 0.164346 0.201414 11.00000 0.06873 0.03799 = 0.03525 -0.00236 0.02000 0.01261 AFIX 137 H15A 2 0.307024 0.112823 0.195717 11.00000 -1.50000 H15B 2 0.353762 0.195237 0.203295 11.00000 -1.50000 H15C 2 0.230329 0.180608 0.170442 11.00000 -1.50000 AFIX 0 C16 1 0.369911 0.244924 0.449150 11.00000 0.03481 0.02567 = 0.02154 0.00118 0.00741 0.00374 C17 1 0.309013 0.198856 0.522975 11.00000 0.05553 0.05450 = 0.02488 0.00931 0.01170 -0.01058 C18 1 0.389721 0.246313 0.542374 11.00000 0.04941 0.04749 = 0.01662 0.00558 0.00981 0.00010 C19 1 0.219972 0.153133 0.424898 11.00000 0.05584 0.04231 = 0.03288 0.00377 0.00540 -0.01426 AFIX 13 H19 2 0.237024 0.162986 0.387593 11.00000 -1.20000 AFIX 0 C20 1 0.101794 0.177636 0.421861 11.00000 0.05583 0.10959 = 0.05609 -0.00678 0.00573 -0.01651 AFIX 137 H20A 2 0.093356 0.228997 0.409352 11.00000 -1.50000 H20B 2 0.083766 0.173508 0.458676 11.00000 -1.50000 H20C 2 0.052022 0.146210 0.395595 11.00000 -1.50000 AFIX 0 C21 1 0.236060 0.071534 0.435351 11.00000 0.10088 0.04707 = 0.05837 -0.00212 0.02467 -0.02294 AFIX 137 H21A 2 0.189331 0.044019 0.405171 11.00000 -1.50000 H21B 2 0.215876 0.058813 0.470647 11.00000 -1.50000 H21C 2 0.313426 0.058758 0.437027 11.00000 -1.50000 AFIX 0 C22 1 0.240700 0.154106 0.555384 11.00000 0.09554 0.09445 = 0.03635 0.01182 0.02515 -0.03207 AFIX 137 H22A 2 0.162469 0.159477 0.538334 11.00000 -1.50000 H22B 2 0.253730 0.171823 0.593784 11.00000 -1.50000 H22C 2 0.261676 0.102045 0.555017 11.00000 -1.50000 AFIX 0 C23 1 0.434559 0.268243 0.601737 11.00000 0.07952 0.08657 = 0.01902 -0.00432 0.01506 -0.02060 AFIX 137 H23A 2 0.512418 0.254364 0.612131 11.00000 -1.50000 H23B 2 0.393071 0.242944 0.626053 11.00000 -1.50000 H23C 2 0.427355 0.321687 0.605641 11.00000 -1.50000 AFIX 0 C24 1 0.508406 0.333146 0.497454 11.00000 0.05668 0.04379 = 0.02640 -0.00370 0.00900 -0.01464 AFIX 13 H24 2 0.519437 0.337888 0.458496 11.00000 -1.20000 AFIX 0 C25 1 0.466768 0.406371 0.512839 11.00000 0.10889 0.03845 = 0.04671 -0.00787 -0.00273 -0.00688 AFIX 137 H25A 2 0.521950 0.444483 0.511101 11.00000 -1.50000 H25B 2 0.453076 0.403828 0.550607 11.00000 -1.50000 H25C 2 0.398103 0.418592 0.486852 11.00000 -1.50000 AFIX 0 C26 1 0.619668 0.315844 0.533170 11.00000 0.04880 0.09157 = 0.03880 -0.01401 0.00958 -0.01328 AFIX 137 H26A 2 0.638800 0.264413 0.527417 11.00000 -1.50000 H26B 2 0.617128 0.323430 0.572299 11.00000 -1.50000 H26C 2 0.675309 0.348456 0.522982 11.00000 -1.50000 AFIX 0 C27 1 0.738113 0.271680 0.413040 11.00000 0.03561 0.02950 = 0.01980 0.00158 0.01017 0.00038 C28 1 0.784350 0.216671 0.452038 11.00000 0.04705 0.02687 = 0.02402 0.00040 0.01128 0.00042 C29 1 0.869667 0.233239 0.496919 11.00000 0.04969 0.03234 = 0.02647 0.00462 0.00617 0.00615 AFIX 43 H29 2 0.897928 0.195014 0.522240 11.00000 -1.20000 AFIX 0 C30 1 0.914444 0.302692 0.505943 11.00000 0.04075 0.03884 = 0.02708 0.00208 0.00269 -0.00015 C31 1 0.871637 0.357125 0.467773 11.00000 0.04629 0.03005 = 0.02793 -0.00105 0.00463 -0.00446 AFIX 43 H31 2 0.901915 0.405371 0.472518 11.00000 -1.20000 AFIX 0 C32 1 0.785689 0.343110 0.422765 11.00000 0.04003 0.02590 = 0.02274 -0.00056 0.00807 -0.00251 C33 1 0.740807 0.137927 0.446606 11.00000 0.06188 0.02757 = 0.02977 0.00288 0.01011 -0.00334 AFIX 13 H33 2 0.676259 0.137162 0.414708 11.00000 -1.20000 AFIX 0 C34 1 0.825844 0.084418 0.432684 11.00000 0.08653 0.03046 = 0.07093 -0.00475 0.02758 0.00038 AFIX 137 H34A 2 0.793226 0.035148 0.426458 11.00000 -1.50000 H34B 2 0.889717 0.082628 0.463590 11.00000 -1.50000 H34C 2 0.849293 0.101057 0.399047 11.00000 -1.50000 AFIX 0 C35 1 0.699782 0.111494 0.497795 11.00000 0.11012 0.04015 = 0.04827 0.00098 0.03268 -0.02184 AFIX 137 H35A 2 0.642299 0.144937 0.505030 11.00000 -1.50000 H35B 2 0.761232 0.110990 0.529956 11.00000 -1.50000 H35C 2 0.669535 0.061624 0.491188 11.00000 -1.50000 AFIX 0 C36 1 1.004761 0.320537 0.555908 11.00000 0.05719 0.04732 = 0.03159 0.00677 -0.00556 -0.00388 AFIX 13 H36 2 1.024970 0.273667 0.576923 11.00000 -1.20000 AFIX 0 C37 1 0.963925 0.374224 0.594420 11.00000 0.07624 0.07317 = 0.02725 -0.00716 -0.00229 -0.01469 AFIX 137 H37A 2 0.942952 0.420716 0.574805 11.00000 -1.50000 H37B 2 1.022603 0.383457 0.626962 11.00000 -1.50000 H37C 2 0.899840 0.353184 0.606372 11.00000 -1.50000 AFIX 0 C38 1 1.107425 0.349491 0.538788 11.00000 0.05445 0.08037 = 0.04324 0.00811 -0.00750 -0.01220 AFIX 137 H38A 2 1.134608 0.312644 0.515757 11.00000 -1.50000 H38B 2 1.164243 0.359388 0.571980 11.00000 -1.50000 H38C 2 1.089820 0.395165 0.517555 11.00000 -1.50000 AFIX 0 C39 1 0.743603 0.407677 0.384784 11.00000 0.04568 0.02749 = 0.02442 0.00014 0.00365 -0.00379 AFIX 13 H39 2 0.682048 0.388870 0.355260 11.00000 -1.20000 AFIX 0 C40 1 0.696898 0.469275 0.415492 11.00000 0.07124 0.03235 = 0.03878 0.00278 0.00817 0.00730 AFIX 137 H40A 2 0.669491 0.509211 0.389502 11.00000 -1.50000 H40B 2 0.754932 0.488255 0.445365 11.00000 -1.50000 H40C 2 0.636320 0.449859 0.431301 11.00000 -1.50000 AFIX 0 C41 1 0.832023 0.437174 0.356064 11.00000 0.06191 0.05107 = 0.05132 0.02574 0.01983 0.00559 AFIX 137 H41A 2 0.857074 0.397603 0.334532 11.00000 -1.50000 H41B 2 0.894348 0.455345 0.383970 11.00000 -1.50000 H41C 2 0.801684 0.477601 0.331165 11.00000 -1.50000 AFIX 0 C42 1 0.636010 0.294689 0.277904 11.00000 0.03390 0.02525 = 0.02225 -0.00246 0.00335 -0.00485 C43 1 0.709077 0.294859 0.200750 11.00000 0.04094 0.04402 = 0.02210 -0.00092 0.01059 -0.00442 C44 1 0.635839 0.350316 0.195215 11.00000 0.04018 0.04920 = 0.02242 0.00577 0.01185 -0.00350 C45 1 0.776641 0.197918 0.276553 11.00000 0.05593 0.03966 = 0.04042 0.00474 0.01688 0.01180 AFIX 13 H45 2 0.750965 0.184828 0.311266 11.00000 -1.20000 AFIX 0 C46 1 0.756822 0.130500 0.239379 11.00000 0.13736 0.04103 = 0.07177 -0.00464 0.05261 0.01644 AFIX 137 H46A 2 0.677440 0.121931 0.227715 11.00000 -1.50000 H46B 2 0.791543 0.087416 0.259815 11.00000 -1.50000 H46C 2 0.788678 0.138599 0.206591 11.00000 -1.50000 AFIX 0 C47 1 0.896401 0.218982 0.294068 11.00000 0.05742 0.09627 = 0.06998 0.03079 0.02035 0.02979 AFIX 137 H47A 2 0.923940 0.235774 0.261604 11.00000 -1.50000 H47B 2 0.939045 0.176084 0.310453 11.00000 -1.50000 H47C 2 0.904007 0.258769 0.321524 11.00000 -1.50000 AFIX 0 C48 1 0.779661 0.270721 0.161076 11.00000 0.05572 0.06543 = 0.03118 -0.00660 0.01902 -0.00238 AFIX 137 H48A 2 0.755841 0.221894 0.146262 11.00000 -1.50000 H48B 2 0.856802 0.268389 0.180638 11.00000 -1.50000 H48C 2 0.772316 0.306158 0.130487 11.00000 -1.50000 AFIX 0 C49 1 0.605881 0.404384 0.148345 11.00000 0.06129 0.07925 = 0.03908 0.02734 0.02384 0.01118 AFIX 137 H49A 2 0.644263 0.391286 0.118654 11.00000 -1.50000 H49B 2 0.627673 0.454125 0.161828 11.00000 -1.50000 H49C 2 0.526159 0.403023 0.133966 11.00000 -1.50000 AFIX 0 C50 1 0.505497 0.399565 0.256136 11.00000 0.03728 0.03184 = 0.02990 0.00604 0.01102 0.00104 AFIX 13 H50 2 0.494051 0.384948 0.293708 11.00000 -1.20000 AFIX 0 C51 1 0.395803 0.389479 0.216453 11.00000 0.03912 0.05329 = 0.03641 0.00584 0.01167 -0.00082 AFIX 137 H51A 2 0.401025 0.408007 0.179690 11.00000 -1.50000 H51B 2 0.338753 0.416907 0.230161 11.00000 -1.50000 H51C 2 0.376656 0.336998 0.213831 11.00000 -1.50000 AFIX 0 C52 1 0.543098 0.479657 0.260630 11.00000 0.05156 0.03387 = 0.04573 0.00826 0.00734 0.00219 AFIX 137 H52A 2 0.542164 0.499248 0.223440 11.00000 -1.50000 H52B 2 0.618048 0.482565 0.282996 11.00000 -1.50000 H52C 2 0.493279 0.508700 0.278346 11.00000 -1.50000 AFIX 0 C53 1 0.456213 0.140786 0.364985 11.00000 0.04765 0.02745 = 0.03190 -0.00032 0.01186 -0.00198 C54 1 0.545854 0.151604 0.329316 11.00000 0.04622 0.03044 = 0.03177 -0.00356 0.00955 -0.00043 H53A 2 0.402265 0.100299 0.354953 11.00000 0.06509 H53B 2 0.492534 0.129137 0.403712 11.00000 0.06490 H54A 2 0.509772 0.158410 0.289869 11.00000 0.04742 H54B 2 0.597238 0.109997 0.328673 11.00000 0.05087 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa16_0m_a.res in P2(1)/c REM R1 = 0.0645 for 7057 Fo > 4sig(Fo) and 0.0949 for all 9874 data REM 581 parameters refined using 4 restraints END WGHT 0.0928 5.7739 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.218, deepest hole -0.477, 1-sigma level 0.057 Q1 1 0.3972 0.3030 0.3713 11.00000 0.05 1.22 Q2 1 0.5011 0.3055 0.3666 11.00000 0.05 0.83 Q3 1 0.5779 0.3001 0.3604 11.00000 0.05 0.62 Q4 1 0.4966 0.2164 0.3565 11.00000 0.05 0.59 Q5 1 0.3367 0.0791 0.4029 11.00000 0.05 0.54 ; _shelx_res_checksum 12024 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 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 0.0394(5) 0.0314(5) 0.0204(4) -0.0013(3) 0.0095(3) -0.0025(4) Al2 0.0390(5) 0.0282(4) 0.0201(4) 0.0018(3) 0.0078(3) -0.0038(3) N1 0.0472(15) 0.0314(13) 0.0257(12) 0.0046(10) 0.0084(10) -0.0052(11) N2 0.0387(13) 0.0267(12) 0.0174(10) -0.0007(9) 0.0083(9) 0.0026(10) N3 0.0395(13) 0.0300(12) 0.0248(11) -0.0022(9) 0.0083(10) -0.0005(10) N4 0.0348(13) 0.0306(12) 0.0216(11) 0.0045(9) 0.0081(9) -0.0022(10) C1 0.0332(15) 0.0275(14) 0.0199(12) 0.0008(10) 0.0102(11) -0.0050(11) C2 0.0421(16) 0.0271(14) 0.0228(13) -0.0019(11) 0.0124(12) -0.0050(12) C3 0.0466(17) 0.0216(13) 0.0303(14) 0.0003(11) 0.0141(13) 0.0019(12) C4 0.0318(15) 0.0321(15) 0.0280(14) 0.0037(11) 0.0098(11) -0.0005(12) C5 0.0344(15) 0.0276(14) 0.0245(13) -0.0028(11) 0.0090(11) -0.0032(11) C6 0.0344(15) 0.0275(14) 0.0219(12) 0.0001(10) 0.0109(11) -0.0025(11) C7 0.058(2) 0.0275(15) 0.0252(14) -0.0043(11) 0.0094(13) -0.0016(13) C8 0.106(4) 0.121(4) 0.057(3) -0.054(3) 0.046(3) -0.040(3) C9 0.101(3) 0.052(2) 0.0384(19) -0.0091(16) 0.0103(19) -0.035(2) C10 0.0394(17) 0.0323(16) 0.0377(16) 0.0048(12) 0.0066(13) 0.0031(13) C11 0.049(2) 0.051(2) 0.057(2) -0.0011(17) 0.0076(16) 0.0144(16) C12 0.057(2) 0.049(2) 0.0475(19) 0.0208(16) 0.0071(16) 0.0022(17) C13 0.0484(18) 0.0289(15) 0.0219(13) 0.0000(11) 0.0089(12) 0.0045(13) C14 0.074(2) 0.0288(16) 0.0355(16) -0.0026(13) 0.0162(16) -0.0034(15) C15 0.069(2) 0.0380(17) 0.0352(16) -0.0024(13) 0.0200(15) 0.0126(16) C16 0.0348(15) 0.0257(14) 0.0215(12) 0.0012(10) 0.0074(11) 0.0037(11) C17 0.056(2) 0.055(2) 0.0249(15) 0.0093(13) 0.0117(14) -0.0106(16) C18 0.0494(18) 0.0475(18) 0.0166(13) 0.0056(12) 0.0098(12) 0.0001(15) C19 0.056(2) 0.0423(18) 0.0329(16) 0.0038(13) 0.0054(14) -0.0143(15) C20 0.056(2) 0.110(4) 0.056(2) -0.007(2) 0.0057(19) -0.017(2) C21 0.101(3) 0.047(2) 0.058(2) -0.0021(18) 0.025(2) -0.023(2) C22 0.096(3) 0.094(3) 0.0364(19) 0.012(2) 0.025(2) -0.032(3) C23 0.080(3) 0.087(3) 0.0190(15) -0.0043(16) 0.0151(16) -0.021(2) C24 0.057(2) 0.0438(18) 0.0264(14) -0.0037(13) 0.0090(13) -0.0146(15) C25 0.109(3) 0.038(2) 0.047(2) -0.0079(16) -0.003(2) -0.007(2) C26 0.049(2) 0.092(3) 0.0388(18) -0.0140(19) 0.0096(16) -0.013(2) C27 0.0356(15) 0.0295(14) 0.0198(12) 0.0016(10) 0.0102(11) 0.0004(11) C28 0.0470(17) 0.0269(14) 0.0240(13) 0.0004(11) 0.0113(12) 0.0004(12) C29 0.0497(18) 0.0323(16) 0.0265(14) 0.0046(12) 0.0062(13) 0.0062(13) C30 0.0408(17) 0.0388(17) 0.0271(14) 0.0021(12) 0.0027(12) -0.0002(13) C31 0.0463(17) 0.0300(15) 0.0279(14) -0.0011(11) 0.0046(12) -0.0045(13) C32 0.0400(16) 0.0259(14) 0.0227(13) -0.0006(10) 0.0081(11) -0.0025(11) C33 0.062(2) 0.0276(15) 0.0298(15) 0.0029(12) 0.0101(14) -0.0033(14) C34 0.087(3) 0.0305(18) 0.071(2) -0.0047(17) 0.028(2) 0.0004(18) C35 0.110(3) 0.040(2) 0.048(2) 0.0010(16) 0.033(2) -0.022(2) C36 0.057(2) 0.0473(19) 0.0316(16) 0.0068(14) -0.0056(14) -0.0039(16) C37 0.076(3) 0.073(3) 0.0272(16) -0.0072(16) -0.0023(16) -0.015(2) C38 0.054(2) 0.080(3) 0.043(2) 0.0081(18) -0.0075(17) -0.012(2) C39 0.0457(17) 0.0275(14) 0.0244(13) 0.0001(11) 0.0036(12) -0.0038(12) C40 0.071(2) 0.0324(17) 0.0388(17) 0.0028(13) 0.0082(16) 0.0073(16) C41 0.062(2) 0.051(2) 0.051(2) 0.0257(16) 0.0198(17) 0.0056(17) C42 0.0339(15) 0.0252(14) 0.0222(13) -0.0025(10) 0.0033(11) -0.0048(11) C43 0.0409(17) 0.0440(17) 0.0221(13) -0.0009(12) 0.0106(12) -0.0044(14) C44 0.0402(17) 0.0492(18) 0.0224(13) 0.0058(12) 0.0119(12) -0.0035(14) C45 0.056(2) 0.0397(18) 0.0404(17) 0.0047(14) 0.0169(15) 0.0118(15) C46 0.137(4) 0.041(2) 0.072(3) -0.0046(19) 0.053(3) 0.016(2) C47 0.057(2) 0.096(3) 0.070(3) 0.031(2) 0.020(2) 0.030(2) C48 0.056(2) 0.065(2) 0.0312(16) -0.0066(15) 0.0190(15) -0.0024(17) C49 0.061(2) 0.079(3) 0.0391(18) 0.0273(18) 0.0238(17) 0.011(2) C50 0.0373(16) 0.0318(15) 0.0299(14) 0.0060(11) 0.0110(12) 0.0010(12) C51 0.0391(17) 0.053(2) 0.0364(16) 0.0058(14) 0.0117(13) -0.0008(14) C52 0.052(2) 0.0339(17) 0.0457(18) 0.0083(14) 0.0073(15) 0.0022(14) C53 0.0476(18) 0.0274(15) 0.0319(15) -0.0003(12) 0.0119(13) -0.0020(13) C54 0.0462(18) 0.0304(15) 0.0318(15) -0.0036(12) 0.0096(13) -0.0004(13) 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 0.40063(7) 0.24678(5) 0.36926(3) 1.000 0.0299(3) d . . . Al2 Al Uani 0.60051(7) 0.25537(4) 0.35219(3) 1.000 0.0289(3) d . . . N1 N Uani 0.2979(2) 0.19767(13) 0.46520(9) 1.000 0.0346(8) d . . . N2 N Uani 0.42595(19) 0.27517(12) 0.49704(8) 1.000 0.0272(7) d . . . N3 N Uani 0.70848(19) 0.26103(12) 0.25158(9) 1.000 0.0312(7) d . . . N4 N Uani 0.59071(18) 0.34970(12) 0.24292(9) 1.000 0.0287(7) d . . . C1 C Uani 0.2641(2) 0.28721(14) 0.31601(10) 1.000 0.0262(8) d . . . C2 C Uani 0.2252(2) 0.35935(15) 0.32199(10) 1.000 0.0299(8) d . . . C3 C Uani 0.1465(2) 0.39277(15) 0.28088(11) 1.000 0.0320(9) d . . . C4 C Uani 0.1018(2) 0.35666(15) 0.23152(11) 1.000 0.0301(8) d . . . C5 C Uani 0.1366(2) 0.28492(15) 0.22579(11) 1.000 0.0284(8) d . . . C6 C Uani 0.2154(2) 0.25012(14) 0.26642(10) 1.000 0.0272(8) d . . . C7 C Uani 0.2693(3) 0.40355(15) 0.37477(11) 1.000 0.0368(10) d . . . C8 C Uani 0.1794(4) 0.4184(3) 0.40609(18) 1.000 0.091(2) d . . . C9 C Uani 0.3230(4) 0.4753(2) 0.36365(14) 1.000 0.0644(14) d . . . C10 C Uani 0.0215(2) 0.39410(16) 0.18505(12) 1.000 0.0367(9) d . . . C11 C Uani -0.0716(3) 0.4328(2) 0.20549(15) 1.000 0.0528(12) d . . . C12 C Uani 0.0806(3) 0.4479(2) 0.15354(14) 1.000 0.0517(11) d . . . C13 C Uani 0.2474(2) 0.17115(15) 0.25558(11) 1.000 0.0328(9) d . . . C14 C Uani 0.1535(3) 0.11749(17) 0.25634(13) 1.000 0.0454(10) d . . . C15 C Uani 0.2883(3) 0.16435(18) 0.20141(13) 1.000 0.0461(10) d . . . C16 C Uani 0.3699(2) 0.24492(14) 0.44915(10) 1.000 0.0271(8) d . . . C17 C Uani 0.3090(3) 0.19886(19) 0.52297(12) 1.000 0.0448(11) d . . . C18 C Uani 0.3897(3) 0.24631(17) 0.54237(11) 1.000 0.0374(10) d . . . C19 C Uani 0.2200(3) 0.15313(18) 0.42490(13) 1.000 0.0443(10) d . . . C20 C Uani 0.1018(3) 0.1776(3) 0.42186(18) 1.000 0.0748(16) d . . . C21 C Uani 0.2361(4) 0.0715(2) 0.43535(17) 1.000 0.0674(14) d . . . C22 C Uani 0.2407(4) 0.1541(3) 0.55538(15) 1.000 0.0738(15) d . . . C23 C Uani 0.4346(3) 0.2682(2) 0.60174(12) 1.000 0.0613(15) d . . . C24 C Uani 0.5084(3) 0.33315(18) 0.49745(12) 1.000 0.0423(10) d . . . C25 C Uani 0.4668(4) 0.4064(2) 0.51284(16) 1.000 0.0674(14) d . . . C26 C Uani 0.6197(3) 0.3158(2) 0.53317(14) 1.000 0.0599(13) d . . . C27 C Uani 0.7381(2) 0.27168(15) 0.41304(10) 1.000 0.0277(8) d . . . C28 C Uani 0.7843(2) 0.21667(15) 0.45204(11) 1.000 0.0321(9) d . . . C29 C Uani 0.8697(3) 0.23324(16) 0.49692(11) 1.000 0.0364(9) d . . . C30 C Uani 0.9144(2) 0.30269(17) 0.50594(11) 1.000 0.0362(9) d . . . C31 C Uani 0.8716(2) 0.35712(16) 0.46777(11) 1.000 0.0352(9) d . . . C32 C Uani 0.7857(2) 0.34311(15) 0.42277(10) 1.000 0.0293(8) d . . . C33 C Uani 0.7408(3) 0.13793(16) 0.44661(12) 1.000 0.0397(10) d . . . C34 C Uani 0.8258(3) 0.08442(19) 0.43268(17) 1.000 0.0612(13) d . . . C35 C Uani 0.6998(4) 0.1115(2) 0.49779(15) 1.000 0.0636(14) d . . . C36 C Uani 1.0048(3) 0.32054(19) 0.55591(13) 1.000 0.0474(11) d . . . C37 C Uani 0.9639(3) 0.3742(2) 0.59442(13) 1.000 0.0606(15) d . . . C38 C Uani 1.1074(3) 0.3495(2) 0.53879(15) 1.000 0.0615(14) d . . . C39 C Uani 0.7436(2) 0.40768(15) 0.38478(11) 1.000 0.0331(9) d . . . C40 C Uani 0.6969(3) 0.46927(17) 0.41549(13) 1.000 0.0478(10) d . . . C41 C Uani 0.8320(3) 0.4372(2) 0.35606(15) 1.000 0.0535(12) d . . . C42 C Uani 0.6360(2) 0.29469(14) 0.27790(10) 1.000 0.0275(8) d . . . C43 C Uani 0.7091(2) 0.29486(17) 0.20075(11) 1.000 0.0351(9) d . . . C44 C Uani 0.6358(2) 0.35032(17) 0.19522(11) 1.000 0.0365(9) d . . . C45 C Uani 0.7766(3) 0.19792(17) 0.27655(13) 1.000 0.0444(11) d . . . C46 C Uani 0.7568(4) 0.1305(2) 0.23938(18) 1.000 0.0788(18) d . . . C47 C Uani 0.8964(3) 0.2190(3) 0.29407(18) 1.000 0.0733(16) d . . . C48 C Uani 0.7797(3) 0.2707(2) 0.16108(13) 1.000 0.0493(11) d . . . C49 C Uani 0.6059(3) 0.4044(2) 0.14834(14) 1.000 0.0578(13) d . . . C50 C Uani 0.5055(2) 0.39956(15) 0.25614(11) 1.000 0.0324(9) d . . . C51 C Uani 0.3958(2) 0.38948(19) 0.21645(13) 1.000 0.0423(10) d . . . C52 C Uani 0.5431(3) 0.47966(17) 0.26063(14) 1.000 0.0443(11) d . . . C53 C Uani 0.4562(3) 0.14079(16) 0.36499(12) 1.000 0.0351(9) d D . . C54 C Uani 0.5459(3) 0.15160(16) 0.32932(12) 1.000 0.0359(9) d D . . H3 H Uiso 0.12279 0.44141 0.28667 1.000 0.0380 c RU . . H5 H Uiso 0.10567 0.25842 0.19300 1.000 0.0340 c RU . . H7 H Uiso 0.32654 0.37279 0.39911 1.000 0.0440 c RU . . H8A H Uiso 0.12233 0.44901 0.38334 1.000 0.1360 c RU . . H8B H Uiso 0.21031 0.44433 0.44072 1.000 0.1360 c RU . . H8C H Uiso 0.14709 0.37161 0.41462 1.000 0.1360 c RU . . H9A H Uiso 0.38305 0.46508 0.34431 1.000 0.0970 c RU . . H9B H Uiso 0.35263 0.50006 0.39892 1.000 0.0970 c RU . . H9C H Uiso 0.26831 0.50709 0.34051 1.000 0.0970 c RU . . H10 H Uiso -0.01228 0.35493 0.15833 1.000 0.0440 c RU . . H11A H Uiso -0.12619 0.45060 0.17360 1.000 0.0790 c RU . . H11B H Uiso -0.04190 0.47462 0.22905 1.000 0.0790 c RU . . H11C H Uiso -0.10676 0.39807 0.22695 1.000 0.0790 c RU . . H12A H Uiso 0.14035 0.42223 0.14080 1.000 0.0780 c RU . . H12B H Uiso 0.11110 0.48859 0.17811 1.000 0.0780 c RU . . H12C H Uiso 0.02823 0.46741 0.12146 1.000 0.0780 c RU . . H13 H Uiso 0.30971 0.15685 0.28642 1.000 0.0390 c RU . . H14A H Uiso 0.09093 0.13004 0.22651 1.000 0.0680 c RU . . H14B H Uiso 0.13112 0.12065 0.29219 1.000 0.0680 c RU . . H14C H Uiso 0.17809 0.06719 0.25081 1.000 0.0680 c RU . . H15A H Uiso 0.30702 0.11282 0.19572 1.000 0.0690 c RU . . H15B H Uiso 0.35376 0.19524 0.20330 1.000 0.0690 c RU . . H15C H Uiso 0.23033 0.18061 0.17044 1.000 0.0690 c RU . . H19 H Uiso 0.23702 0.16299 0.38759 1.000 0.0530 c RU . . H20A H Uiso 0.09336 0.22900 0.40935 1.000 0.1120 c RU . . H20B H Uiso 0.08377 0.17351 0.45868 1.000 0.1120 c RU . . H20C H Uiso 0.05202 0.14621 0.39560 1.000 0.1120 c RU . . H21A H Uiso 0.18933 0.04402 0.40517 1.000 0.1010 c RU . . H21B H Uiso 0.21588 0.05881 0.47065 1.000 0.1010 c RU . . H21C H Uiso 0.31343 0.05876 0.43703 1.000 0.1010 c RU . . H22A H Uiso 0.16247 0.15948 0.53833 1.000 0.1110 c RU . . H22B H Uiso 0.25373 0.17182 0.59378 1.000 0.1110 c RU . . H22C H Uiso 0.26168 0.10204 0.55502 1.000 0.1110 c RU . . H23A H Uiso 0.51242 0.25436 0.61213 1.000 0.0910 c RU . . H23B H Uiso 0.39307 0.24294 0.62605 1.000 0.0910 c RU . . H23C H Uiso 0.42735 0.32169 0.60564 1.000 0.0910 c RU . . H24 H Uiso 0.51944 0.33789 0.45850 1.000 0.0510 c RU . . H25A H Uiso 0.52195 0.44448 0.51110 1.000 0.1010 c RU . . H25B H Uiso 0.45308 0.40383 0.55061 1.000 0.1010 c RU . . H25C H Uiso 0.39810 0.41859 0.48685 1.000 0.1010 c RU . . H26A H Uiso 0.63880 0.26441 0.52742 1.000 0.0890 c RU . . H26B H Uiso 0.61713 0.32343 0.57230 1.000 0.0890 c RU . . H26C H Uiso 0.67531 0.34846 0.52298 1.000 0.0890 c RU . . H29 H Uiso 0.89793 0.19501 0.52224 1.000 0.0440 c RU . . H31 H Uiso 0.90192 0.40537 0.47252 1.000 0.0420 c RU . . H33 H Uiso 0.67626 0.13716 0.41471 1.000 0.0480 c RU . . H34A H Uiso 0.79323 0.03515 0.42646 1.000 0.0920 c RU . . H34B H Uiso 0.88972 0.08263 0.46359 1.000 0.0920 c RU . . H34C H Uiso 0.84929 0.10106 0.39905 1.000 0.0920 c RU . . H35A H Uiso 0.64230 0.14494 0.50503 1.000 0.0960 c RU . . H35B H Uiso 0.76123 0.11099 0.52996 1.000 0.0960 c RU . . H35C H Uiso 0.66953 0.06162 0.49119 1.000 0.0960 c RU . . H36 H Uiso 1.02497 0.27367 0.57692 1.000 0.0570 c RU . . H37A H Uiso 0.94295 0.42072 0.57481 1.000 0.0910 c RU . . H37B H Uiso 1.02260 0.38346 0.62696 1.000 0.0910 c RU . . H37C H Uiso 0.89984 0.35318 0.60637 1.000 0.0910 c RU . . H38A H Uiso 1.13461 0.31264 0.51576 1.000 0.0930 c RU . . H38B H Uiso 1.16424 0.35939 0.57198 1.000 0.0930 c RU . . H38C H Uiso 1.08982 0.39516 0.51755 1.000 0.0930 c RU . . H39 H Uiso 0.68205 0.38887 0.35526 1.000 0.0400 c RU . . H40A H Uiso 0.66949 0.50921 0.38950 1.000 0.0720 c RU . . H40B H Uiso 0.75493 0.48825 0.44537 1.000 0.0720 c RU . . H40C H Uiso 0.63632 0.44986 0.43130 1.000 0.0720 c RU . . H41A H Uiso 0.85707 0.39760 0.33453 1.000 0.0800 c RU . . H41B H Uiso 0.89435 0.45535 0.38397 1.000 0.0800 c RU . . H41C H Uiso 0.80168 0.47760 0.33116 1.000 0.0800 c RU . . H45 H Uiso 0.75096 0.18483 0.31127 1.000 0.0530 c RU . . H46A H Uiso 0.67744 0.12193 0.22772 1.000 0.1180 c RU . . H46B H Uiso 0.79154 0.08742 0.25982 1.000 0.1180 c RU . . H46C H Uiso 0.78868 0.13860 0.20659 1.000 0.1180 c RU . . H47A H Uiso 0.92394 0.23577 0.26160 1.000 0.1100 c RU . . H47B H Uiso 0.93905 0.17608 0.31045 1.000 0.1100 c RU . . H47C H Uiso 0.90401 0.25877 0.32152 1.000 0.1100 c RU . . H48A H Uiso 0.75584 0.22189 0.14626 1.000 0.0740 c RU . . H48B H Uiso 0.85680 0.26839 0.18064 1.000 0.0740 c RU . . H48C H Uiso 0.77232 0.30616 0.13049 1.000 0.0740 c RU . . H49A H Uiso 0.64426 0.39129 0.11865 1.000 0.0870 c RU . . H49B H Uiso 0.62767 0.45412 0.16183 1.000 0.0870 c RU . . H49C H Uiso 0.52616 0.40302 0.13397 1.000 0.0870 c RU . . H50 H Uiso 0.49405 0.38495 0.29371 1.000 0.0390 c RU . . H51A H Uiso 0.40102 0.40801 0.17969 1.000 0.0640 c RU . . H51B H Uiso 0.33875 0.41691 0.23016 1.000 0.0640 c RU . . H51C H Uiso 0.37666 0.33700 0.21383 1.000 0.0640 c RU . . H52A H Uiso 0.54216 0.49925 0.22344 1.000 0.0660 c RU . . H52B H Uiso 0.61805 0.48256 0.28300 1.000 0.0660 c RU . . H52C H Uiso 0.49328 0.50870 0.27835 1.000 0.0660 c RU . . H53A H Uiso 0.4023(19) 0.1003(12) 0.3550(15) 1.000 0.065(11) d D . . H53B H Uiso 0.493(3) 0.129(2) 0.4037(5) 1.000 0.065(11) d D . . H54A H Uiso 0.510(2) 0.1584(18) 0.2899(4) 1.000 0.047(9) d D . . H54B H Uiso 0.5972(18) 0.1100(10) 0.3287(14) 1.000 0.051(10) d D . . 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 124.33(8) . . . yes Al2 Al1 C16 121.29(8) . . . yes Al2 Al1 C53 72.94(11) . . . yes C1 Al1 C16 108.81(11) . . . yes C1 Al1 C53 122.94(12) . . . yes C16 Al1 C53 99.32(11) . . . yes Al1 Al2 C27 124.68(8) . . . yes Al1 Al2 C42 122.67(8) . . . yes Al1 Al2 C54 73.50(11) . . . yes C27 Al2 C42 107.27(11) . . . yes C27 Al2 C54 120.98(12) . . . yes C42 Al2 C54 101.00(11) . . . yes C16 N1 C17 110.7(2) . . . yes C16 N1 C19 122.0(2) . . . yes C17 N1 C19 127.3(3) . . . yes C16 N2 C18 110.7(2) . . . yes C16 N2 C24 121.9(2) . . . yes C18 N2 C24 127.3(2) . . . yes C42 N3 C43 110.9(2) . . . yes C42 N3 C45 121.9(2) . . . yes C43 N3 C45 127.2(2) . . . yes C42 N4 C44 110.6(2) . . . yes C42 N4 C50 122.0(2) . . . yes C44 N4 C50 127.4(2) . . . yes Al1 C1 C2 121.27(18) . . . yes Al1 C1 C6 122.07(19) . . . yes C2 C1 C6 115.8(2) . . . no C1 C2 C3 122.1(2) . . . no C1 C2 C7 120.3(2) . . . no C3 C2 C7 117.7(2) . . . no C2 C3 C4 121.6(2) . . . no C3 C4 C5 117.0(2) . . . no C3 C4 C10 122.1(2) . . . no C5 C4 C10 120.9(2) . . . no C4 C5 C6 122.5(2) . . . no C1 C6 C5 121.0(2) . . . no C1 C6 C13 121.1(2) . . . no C5 C6 C13 117.9(2) . . . no C2 C7 C8 110.8(3) . . . no C2 C7 C9 113.0(2) . . . no C8 C7 C9 109.8(3) . . . no C4 C10 C11 112.5(2) . . . no C4 C10 C12 111.2(2) . . . no C11 C10 C12 110.5(3) . . . no C6 C13 C14 111.8(2) . . . no C6 C13 C15 112.0(2) . . . no C14 C13 C15 110.6(2) . . . no Al1 C16 N1 123.12(18) . . . yes Al1 C16 N2 130.94(19) . . . yes N1 C16 N2 104.7(2) . . . yes N1 C17 C18 106.5(3) . . . yes N1 C17 C22 125.3(3) . . . yes C18 C17 C22 128.2(3) . . . no N2 C18 C17 107.4(2) . . . yes N2 C18 C23 124.4(3) . . . yes C17 C18 C23 128.2(3) . . . no N1 C19 C20 111.4(3) . . . yes N1 C19 C21 112.2(3) . . . yes C20 C19 C21 112.8(4) . . . no N2 C24 C25 111.2(3) . . . yes N2 C24 C26 114.1(3) . . . yes C25 C24 C26 111.0(3) . . . no Al2 C27 C28 123.55(19) . . . yes Al2 C27 C32 120.61(19) . . . yes C28 C27 C32 115.4(2) . . . no C27 C28 C29 121.2(2) . . . no C27 C28 C33 120.8(2) . . . no C29 C28 C33 117.9(2) . . . no C28 C29 C30 122.7(3) . . . no C29 C30 C31 117.1(2) . . . no C29 C30 C36 122.1(3) . . . no C31 C30 C36 120.8(3) . . . no C30 C31 C32 122.1(3) . . . no C27 C32 C31 121.5(2) . . . no C27 C32 C39 121.2(2) . . . no C31 C32 C39 117.3(2) . . . no C28 C33 C34 111.6(3) . . . no C28 C33 C35 113.2(2) . . . no C34 C33 C35 110.4(3) . . . no C30 C36 C37 110.9(3) . . . no C30 C36 C38 111.8(3) . . . no C37 C36 C38 111.1(3) . . . no C32 C39 C40 112.1(2) . . . no C32 C39 C41 111.6(2) . . . no C40 C39 C41 110.9(3) . . . no Al2 C42 N3 122.90(18) . . . yes Al2 C42 N4 131.99(19) . . . yes N3 C42 N4 104.8(2) . . . yes N3 C43 C44 107.0(2) . . . yes N3 C43 C48 124.4(3) . . . yes C44 C43 C48 128.6(3) . . . no N4 C44 C43 106.7(2) . . . yes N4 C44 C49 124.9(3) . . . yes C43 C44 C49 128.5(3) . . . no N3 C45 C46 111.4(3) . . . yes N3 C45 C47 111.6(3) . . . yes C46 C45 C47 113.9(4) . . . no N4 C50 C51 111.9(2) . . . yes N4 C50 C52 112.2(2) . . . yes C51 C50 C52 112.5(3) . . . no Al1 C53 C54 101.33(19) . . . yes Al2 C54 C53 101.23(19) . . . yes 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 108.00 . . . no C8 C7 H7 108.00 . . . no C9 C7 H7 108.00 . . . 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 110.00 . . . 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 110.00 . . . no C4 C10 H10 107.00 . . . no C11 C10 H10 108.00 . . . no C12 C10 H10 107.00 . . . no C10 C11 H11A 109.00 . . . no C10 C11 H11B 110.00 . . . 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 110.00 . . . 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 110.00 . . . 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 N1 C19 H19 107.00 . . . no C20 C19 H19 107.00 . . . no C21 C19 H19 107.00 . . . no C19 C20 H20A 109.00 . . . no C19 C20 H20B 109.00 . . . no C19 C20 H20C 110.00 . . . no H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 110.00 . . . 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 110.00 . . . no H21B C21 H21C 110.00 . . . 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 110.00 . . . no C18 C23 H23B 109.00 . . . no C18 C23 H23C 109.00 . . . no H23A C23 H23B 110.00 . . . no H23A C23 H23C 109.00 . . . no H23B C23 H23C 109.00 . . . no N2 C24 H24 107.00 . . . no C25 C24 H24 107.00 . . . no C26 C24 H24 107.00 . . . no C24 C25 H25A 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no H25A C25 H25B 110.00 . . . no H25A C25 H25C 110.00 . . . 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 110.00 . . . no H26A C26 H26C 110.00 . . . 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 110.00 . . . 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 110.00 . . . 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 110.00 . . . 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 110.00 . . . no N3 C45 H45 107.00 . . . 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 110.00 . . . 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 110.00 . . . no H49A C49 H49C 109.00 . . . no H49B C49 H49C 109.00 . . . no N4 C50 H50 107.00 . . . no C51 C50 H50 107.00 . . . no C52 C50 H50 107.00 . . . 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 Al1 C53 H53A 119.4(14) . . . no Al1 C53 H53B 104(2) . . . no C54 C53 H53A 118.4(19) . . . no C54 C53 H53B 109(2) . . . no H53A C53 H53B 104(3) . . . no Al2 C54 H54A 102.3(19) . . . no Al2 C54 H54B 122.0(14) . . . no C53 C54 H54A 109.7(15) . . . no C53 C54 H54B 116.6(16) . . . no H54A C54 H54B 104(3) . . . 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 2.6035(13) . . yes Al1 C1 2.053(3) . . yes Al1 C16 2.079(3) . . yes Al1 C53 2.052(3) . . yes Al2 C27 2.048(3) . . yes Al2 C42 2.093(3) . . yes Al2 C54 2.040(3) . . yes N1 C16 1.354(4) . . yes N1 C17 1.401(4) . . yes N1 C19 1.476(4) . . yes N2 C16 1.356(3) . . yes N2 C18 1.389(4) . . yes N2 C24 1.466(4) . . yes N3 C42 1.357(3) . . yes N3 C43 1.395(4) . . yes N3 C45 1.480(4) . . yes N4 C42 1.362(3) . . yes N4 C44 1.401(3) . . yes N4 C50 1.477(3) . . yes C1 C2 1.413(4) . . no C1 C6 1.416(3) . . no C2 C3 1.393(4) . . no C2 C7 1.529(4) . . no C3 C4 1.392(4) . . no C4 C5 1.387(4) . . no C4 C10 1.515(4) . . no C5 C6 1.398(4) . . no C6 C13 1.524(4) . . no C7 C8 1.505(6) . . no C7 C9 1.512(5) . . no C10 C11 1.523(5) . . no C10 C12 1.525(5) . . no C13 C14 1.521(4) . . no C13 C15 1.526(4) . . no C17 C18 1.332(5) . . no C17 C22 1.514(6) . . no C18 C23 1.507(4) . . no C19 C20 1.519(5) . . no C19 C21 1.509(5) . . no C24 C25 1.502(5) . . no C24 C26 1.510(5) . . no C27 C28 1.421(4) . . no C27 C32 1.424(4) . . no C28 C29 1.398(4) . . no C28 C33 1.523(4) . . no C29 C30 1.376(4) . . no C30 C31 1.391(4) . . no C30 C36 1.520(4) . . no C31 C32 1.394(4) . . no C32 C39 1.523(4) . . no C33 C34 1.523(5) . . no C33 C35 1.530(5) . . no C36 C37 1.517(5) . . no C36 C38 1.515(5) . . no C39 C40 1.528(4) . . no C39 C41 1.519(5) . . no C43 C44 1.344(4) . . no C43 C48 1.505(4) . . no C44 C49 1.502(5) . . no C45 C46 1.517(5) . . no C45 C47 1.509(5) . . no C50 C51 1.515(4) . . no C50 C52 1.523(4) . . no C53 C54 1.565(5) . . 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 C53 H53A 0.99(2) . . no C53 H53B 0.992(17) . . no C54 H54A 0.989(12) . . no C54 H54B 0.99(2) . . 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 143.96(13) . . . . no C1 Al1 Al2 C42 -6.77(14) . . . . no C1 Al1 Al2 C54 -99.43(13) . . . . no C16 Al1 Al2 C27 -6.73(14) . . . . no C16 Al1 Al2 C42 -157.46(12) . . . . no C16 Al1 Al2 C54 109.88(13) . . . . no C53 Al1 Al2 C27 -97.41(13) . . . . no C53 Al1 Al2 C42 111.86(12) . . . . no C53 Al1 Al2 C54 19.20(12) . . . . no Al2 Al1 C1 C2 -92.1(2) . . . . no Al2 Al1 C1 C6 76.9(2) . . . . no C16 Al1 C1 C2 61.7(2) . . . . no C16 Al1 C1 C6 -129.3(2) . . . . no C53 Al1 C1 C2 176.8(2) . . . . no C53 Al1 C1 C6 -14.2(3) . . . . no Al2 Al1 C16 N1 -135.27(19) . . . . no Al2 Al1 C16 N2 29.9(3) . . . . no C1 Al1 C16 N1 70.0(2) . . . . no C1 Al1 C16 N2 -124.8(2) . . . . no C53 Al1 C16 N1 -59.6(2) . . . . no C53 Al1 C16 N2 105.5(3) . . . . no Al2 Al1 C53 C54 -24.79(17) . . . . no C1 Al1 C53 C54 95.5(2) . . . . no C16 Al1 C53 C54 -144.80(19) . . . . no Al1 Al2 C27 C28 73.0(2) . . . . no Al1 Al2 C27 C32 -99.2(2) . . . . no C42 Al2 C27 C28 -132.5(2) . . . . no C42 Al2 C27 C32 55.2(2) . . . . no C54 Al2 C27 C28 -17.7(3) . . . . no C54 Al2 C27 C32 170.0(2) . . . . no Al1 Al2 C42 N3 -135.45(19) . . . . no Al1 Al2 C42 N4 37.2(3) . . . . no C27 Al2 C42 N3 69.5(2) . . . . no C27 Al2 C42 N4 -117.9(2) . . . . no C54 Al2 C42 N3 -58.1(2) . . . . no C54 Al2 C42 N4 114.6(3) . . . . no Al1 Al2 C54 C53 -24.86(17) . . . . no C27 Al2 C54 C53 96.1(2) . . . . no C42 Al2 C54 C53 -145.92(18) . . . . no C17 N1 C16 Al1 168.7(2) . . . . no C17 N1 C16 N2 0.3(3) . . . . no C19 N1 C16 Al1 -11.7(4) . . . . no C19 N1 C16 N2 179.8(2) . . . . no C16 N1 C17 C18 -1.0(4) . . . . no C16 N1 C17 C22 178.9(4) . . . . no C19 N1 C17 C18 179.5(3) . . . . no C19 N1 C17 C22 -0.6(6) . . . . no C16 N1 C19 C20 -111.9(3) . . . . no C16 N1 C19 C21 120.5(3) . . . . no C17 N1 C19 C20 67.5(4) . . . . no C17 N1 C19 C21 -60.0(4) . . . . no C18 N2 C16 Al1 -166.6(2) . . . . no C18 N2 C16 N1 0.6(3) . . . . no C24 N2 C16 Al1 16.4(4) . . . . no C24 N2 C16 N1 -176.4(3) . . . . no C16 N2 C18 C17 -1.3(4) . . . . no C16 N2 C18 C23 -179.9(3) . . . . no C24 N2 C18 C17 175.5(3) . . . . no C24 N2 C18 C23 -3.1(5) . . . . no C16 N2 C24 C25 108.0(3) . . . . no C16 N2 C24 C26 -125.6(3) . . . . no C18 N2 C24 C25 -68.4(4) . . . . no C18 N2 C24 C26 58.0(4) . . . . no C43 N3 C42 Al2 174.71(18) . . . . no C43 N3 C42 N4 0.3(3) . . . . no C45 N3 C42 Al2 -6.3(3) . . . . no C45 N3 C42 N4 179.3(2) . . . . no C42 N3 C43 C44 -0.1(3) . . . . no C42 N3 C43 C48 -179.6(3) . . . . no C45 N3 C43 C44 -179.0(3) . . . . no C45 N3 C43 C48 1.6(4) . . . . no C42 N3 C45 C46 121.8(3) . . . . no C42 N3 C45 C47 -109.7(3) . . . . no C43 N3 C45 C46 -59.4(4) . . . . no C43 N3 C45 C47 69.1(4) . . . . no C44 N4 C42 Al2 -174.1(2) . . . . no C44 N4 C42 N3 -0.4(3) . . . . no C50 N4 C42 Al2 5.6(4) . . . . no C50 N4 C42 N3 179.3(2) . . . . no C42 N4 C44 C43 0.4(3) . . . . no C42 N4 C44 C49 -179.1(3) . . . . no C50 N4 C44 C43 -179.3(2) . . . . no C50 N4 C44 C49 1.3(4) . . . . no C42 N4 C50 C51 -114.1(3) . . . . no C42 N4 C50 C52 118.3(3) . . . . no C44 N4 C50 C51 65.5(3) . . . . no C44 N4 C50 C52 -62.1(3) . . . . no Al1 C1 C2 C3 167.7(2) . . . . no Al1 C1 C2 C7 -12.4(3) . . . . no C6 C1 C2 C3 -2.0(4) . . . . no C6 C1 C2 C7 178.0(2) . . . . no Al1 C1 C6 C5 -167.5(2) . . . . no Al1 C1 C6 C13 12.3(3) . . . . no C2 C1 C6 C5 2.1(4) . . . . no C2 C1 C6 C13 -178.1(2) . . . . no C1 C2 C3 C4 0.0(4) . . . . no C7 C2 C3 C4 -180.0(3) . . . . no C1 C2 C7 C8 -115.3(3) . . . . no C1 C2 C7 C9 120.9(3) . . . . no C3 C2 C7 C8 64.7(4) . . . . no C3 C2 C7 C9 -59.1(4) . . . . no C2 C3 C4 C5 2.0(4) . . . . no C2 C3 C4 C10 -176.1(2) . . . . no C3 C4 C5 C6 -2.0(4) . . . . no C10 C4 C5 C6 176.2(2) . . . . no C3 C4 C10 C11 -48.8(4) . . . . no C3 C4 C10 C12 75.7(3) . . . . no C5 C4 C10 C11 133.2(3) . . . . no C5 C4 C10 C12 -102.3(3) . . . . no C4 C5 C6 C1 -0.1(4) . . . . no C4 C5 C6 C13 -179.9(2) . . . . no C1 C6 C13 C14 111.7(3) . . . . no C1 C6 C13 C15 -123.6(3) . . . . no C5 C6 C13 C14 -68.5(3) . . . . no C5 C6 C13 C15 56.3(3) . . . . no N1 C17 C18 N2 1.4(4) . . . . no N1 C17 C18 C23 179.9(3) . . . . no C22 C17 C18 N2 -178.6(4) . . . . no C22 C17 C18 C23 -0.1(7) . . . . no Al2 C27 C28 C29 -171.9(2) . . . . no Al2 C27 C28 C33 7.2(4) . . . . no C32 C27 C28 C29 0.8(4) . . . . no C32 C27 C28 C33 179.8(2) . . . . no Al2 C27 C32 C31 172.8(2) . . . . no Al2 C27 C32 C39 -6.4(3) . . . . no C28 C27 C32 C31 -0.1(4) . . . . no C28 C27 C32 C39 -179.2(2) . . . . no C27 C28 C29 C30 -0.4(5) . . . . no C33 C28 C29 C30 -179.5(3) . . . . no C27 C28 C33 C34 112.7(3) . . . . no C27 C28 C33 C35 -122.0(3) . . . . no C29 C28 C33 C34 -68.2(4) . . . . no C29 C28 C33 C35 57.0(4) . . . . no C28 C29 C30 C31 -0.6(4) . . . . no C28 C29 C30 C36 178.0(3) . . . . no C29 C30 C31 C32 1.3(4) . . . . no C36 C30 C31 C32 -177.4(3) . . . . no C29 C30 C36 C37 -114.1(3) . . . . no C29 C30 C36 C38 121.4(3) . . . . no C31 C30 C36 C37 64.5(4) . . . . no C31 C30 C36 C38 -60.1(4) . . . . no C30 C31 C32 C27 -0.9(4) . . . . no C30 C31 C32 C39 178.2(2) . . . . no C27 C32 C39 C40 117.6(3) . . . . no C27 C32 C39 C41 -117.4(3) . . . . no C31 C32 C39 C40 -61.5(3) . . . . no C31 C32 C39 C41 63.4(3) . . . . no N3 C43 C44 N4 -0.1(3) . . . . no N3 C43 C44 C49 179.3(3) . . . . no C48 C43 C44 N4 179.3(3) . . . . no C48 C43 C44 C49 -1.4(5) . . . . no Al1 C53 C54 Al2 31.43(19) . . . . no