#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:34:34 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257388 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557839.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_1557839 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 'C70 H104 Al2 N6' _chemical_formula_sum 'C70 H104 Al2 N6' _chemical_formula_weight 1083.55 _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 90.177(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.6994(18) _cell_length_b 15.8898(18) _cell_length_c 20.777(2) _cell_measurement_reflns_used 9252 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.1702 _cell_measurement_theta_min 2.5208 _cell_volume 7163.9(12) _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 ' CCD ' _diffrn_detector_area_resol_mean 16 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Apex II CCD ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_radiation_monochromator 'Triumph monochromator' _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_unetI/netI 0.0296 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 101077 _diffrn_reflns_reduction_process ; ; _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 25.36 _diffrn_reflns_theta_min 0.98 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.7088 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_crystal_colour 'clear red' _exptl_crystal_density_diffrn 1.005 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description fragment _exptl_crystal_F_000 2368 _exptl_crystal_size_max 0.342 _exptl_crystal_size_mid 0.285 _exptl_crystal_size_min 0.267 _platon_squeeze_details ; The unit cell contains 1 disordered molecule of Hexane which were treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON. ; _refine_diff_density_max 0.404 _refine_diff_density_min -0.524 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.129 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 510 _refine_ls_number_reflns 6569 _refine_ls_number_restraints 552 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.0884 _refine_ls_R_factor_gt 0.0747 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0554P)^2^+32.2092P] WHERE P=(FO^2^+2FC^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1843 _refine_ls_wR_factor_ref 0.1924 _reflns_number_gt 5490 _reflns_number_total 6569 _reflns_threshold_expression I>2\s(I) _cod_data_source_file d0sc01561j2.cif _cod_data_source_block weeca1_9_fine _cod_depositor_comments ;Adding full bibliography for 1557836--1557841.cif. Adding full bibliography for 1557836--1557841.cif. ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1557839 _platon_squeeze_void_probe_radius 1.20 _shelx_res_file ; TITL WeeCa1_9_0ma_a.res in C2/c weeca1_9_0ma_sq.res created by SHELXL-2016/6 at 16:56:32 on 25-Oct-2019 CELL 0.71073 21.6994 15.8898 20.7765 90.000 90.177 90.000 ZERR 4.00 0.0018 0.0018 0.0021 0.000 0.008 0.000 LATT 7 SYMM -x, y, -z+1/2 SFAC C H N AL UNIT 280 416 24 8 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.170 SIZE 0.267 0.285 0.342 L.S. 5 0 34 FMAP 2 PLAN 5 BOND $H ABIN HTAB CONF ACTA OMIT 2 0 0 ! affected by beamstop OMIT 0 0 2 ! affected by beamstop TWIN -1 0 -0.006 0 -1 0 0 0 1 WGHT 0.055400 32.209198 BASF 0.00375 FVAR 0.24160 0.42272 0.65490 AL1 4 0.544399 0.246191 0.303820 11.00000 0.01660 0.01742 = 0.01962 -0.00200 -0.00220 -0.00203 N1 3 0.642973 0.115061 0.354135 11.00000 0.01916 0.02417 = 0.02451 0.00654 -0.00412 -0.00110 N2 3 0.608115 0.193888 0.430133 11.00000 0.02711 0.03619 = 0.01878 0.00070 -0.00300 -0.00441 N3 3 0.591827 0.179556 0.178102 11.00000 0.01913 0.02509 = 0.02020 0.00115 0.00030 0.00153 PART 1 21.000 SIMU 0.001 C1D > C15D C1A > C15A DELU 0.1 C1D > C15D C1A > C15A SAME 0.001 C1D > C15D C1A > C15A C1A 1 0.573873 0.365451 0.323535 21.00000 0.02438 0.02065 = 0.03318 -0.00539 0.00011 -0.00448 C2A 1 0.538492 0.436042 0.343920 21.00000 0.02491 0.02126 = 0.03361 -0.00546 0.00085 -0.00435 C3A 1 0.567137 0.511742 0.361224 21.00000 0.02506 0.02143 = 0.03351 -0.00551 0.00113 -0.00455 AFIX 43 H3A 2 0.542615 0.555983 0.378172 21.00000 -1.20000 AFIX 0 C4A 1 0.629587 0.524351 0.354552 21.00000 0.02518 0.02164 = 0.03360 -0.00561 0.00124 -0.00483 C5A 1 0.663752 0.458986 0.329238 21.00000 0.02456 0.02097 = 0.03328 -0.00556 0.00066 -0.00486 AFIX 43 H5A 2 0.706537 0.467164 0.321968 21.00000 -1.20000 AFIX 0 C6A 1 0.637423 0.381159 0.313961 21.00000 0.02425 0.02026 = 0.03306 -0.00538 0.00003 -0.00498 C7A 1 0.468794 0.433093 0.350365 21.00000 0.02538 0.02150 = 0.03398 -0.00531 0.00142 -0.00405 AFIX 13 H7A 2 0.454497 0.377165 0.334068 21.00000 -1.20000 AFIX 0 C8A 1 0.448486 0.440922 0.421137 21.00000 0.02772 0.02343 = 0.03562 -0.00441 0.00276 -0.00274 AFIX 137 H8A 2 0.463399 0.494353 0.438861 21.00000 -1.50000 H8B 2 0.465746 0.394132 0.446081 21.00000 -1.50000 H8C 2 0.403402 0.439258 0.423467 21.00000 -1.50000 AFIX 0 C9A 1 0.437404 0.500873 0.310211 21.00000 0.02477 0.02209 = 0.03404 -0.00305 0.00301 -0.00410 AFIX 137 H9A 2 0.452956 0.498651 0.266010 21.00000 -1.50000 H9B 2 0.446258 0.556288 0.328766 21.00000 -1.50000 H9C 2 0.392786 0.491324 0.310002 21.00000 -1.50000 AFIX 0 C10A 1 0.662160 0.604533 0.376676 21.00000 0.02654 0.02302 = 0.03452 -0.00582 0.00171 -0.00488 AFIX 13 H10A 2 0.691585 0.621134 0.341972 21.00000 -1.20000 AFIX 0 C11A 1 0.619146 0.677282 0.387053 21.00000 0.02884 0.02459 = 0.03707 -0.00627 0.00241 -0.00378 AFIX 137 H11A 2 0.643120 0.729016 0.392832 21.00000 -1.50000 H11B 2 0.594258 0.667015 0.425542 21.00000 -1.50000 H11C 2 0.591989 0.683290 0.349558 21.00000 -1.50000 AFIX 0 C12A 1 0.700065 0.589626 0.438174 21.00000 0.02713 0.02577 = 0.03397 -0.00698 0.00212 -0.00562 AFIX 137 H12A 2 0.733730 0.550362 0.428961 21.00000 -1.50000 H12B 2 0.673460 0.565791 0.471561 21.00000 -1.50000 H12C 2 0.717192 0.643212 0.453240 21.00000 -1.50000 AFIX 0 C13A 1 0.680751 0.315131 0.285823 21.00000 0.02447 0.01964 = 0.03331 -0.00571 -0.00027 -0.00559 AFIX 13 H13A 2 0.655303 0.265515 0.272690 21.00000 -1.20000 AFIX 0 C14A 1 0.727217 0.285399 0.336098 21.00000 0.02416 0.02023 = 0.03436 -0.00721 -0.00164 -0.00586 AFIX 137 H14A 2 0.748939 0.235652 0.319962 21.00000 -1.50000 H14B 2 0.705576 0.271033 0.375944 21.00000 -1.50000 H14C 2 0.757004 0.330402 0.344705 21.00000 -1.50000 AFIX 0 C15A 1 0.715152 0.346096 0.226629 21.00000 0.02733 0.01969 = 0.03500 -0.00529 0.00080 -0.00709 AFIX 137 H15A 2 0.738210 0.299328 0.207584 21.00000 -1.50000 H15B 2 0.743826 0.390902 0.239123 21.00000 -1.50000 H15C 2 0.685567 0.367993 0.195075 21.00000 -1.50000 AFIX 0 PART 2 -21.000 C1D 1 0.570169 0.364476 0.328774 -21.00000 0.02435 0.02065 = 0.03313 -0.00536 0.00004 -0.00450 C2D 1 0.532729 0.424043 0.361677 -21.00000 0.02492 0.02128 = 0.03358 -0.00554 0.00093 -0.00439 C3D 1 0.557114 0.500732 0.383006 -21.00000 0.02502 0.02147 = 0.03345 -0.00563 0.00134 -0.00448 AFIX 43 H3D 2 0.530310 0.540351 0.402640 -21.00000 -1.20000 AFIX 0 C4D 1 0.618529 0.520875 0.376580 -21.00000 0.02521 0.02164 = 0.03341 -0.00565 0.00145 -0.00481 C5D 1 0.655636 0.463622 0.345138 -21.00000 0.02453 0.02102 = 0.03315 -0.00557 0.00083 -0.00493 AFIX 43 H5D 2 0.698000 0.476543 0.339319 -21.00000 -1.20000 AFIX 0 C6D 1 0.632876 0.387210 0.321572 -21.00000 0.02421 0.02022 = 0.03299 -0.00533 0.00001 -0.00489 C7D 1 0.464205 0.410861 0.372845 -21.00000 0.02557 0.02198 = 0.03472 -0.00608 0.00175 -0.00397 AFIX 13 H7D 2 0.452922 0.354083 0.355717 -21.00000 -1.20000 AFIX 0 C8D 1 0.448400 0.412672 0.445129 -21.00000 0.02876 0.02507 = 0.03767 -0.00599 0.00567 -0.00333 AFIX 137 H8D 2 0.461041 0.466803 0.463520 -21.00000 -1.50000 H8E 2 0.470234 0.366988 0.467203 -21.00000 -1.50000 H8F 2 0.403879 0.405378 0.450611 -21.00000 -1.50000 AFIX 0 C9D 1 0.425598 0.476145 0.337339 -21.00000 0.02704 0.02492 = 0.03726 -0.00590 0.00172 -0.00300 AFIX 137 H9D 2 0.434530 0.473376 0.291180 -21.00000 -1.50000 H9E 2 0.435648 0.532417 0.353575 -21.00000 -1.50000 H9F 2 0.381765 0.464662 0.344410 -21.00000 -1.50000 AFIX 0 C10D 1 0.644834 0.605679 0.397776 -21.00000 0.02596 0.02273 = 0.03402 -0.00584 0.00239 -0.00495 AFIX 13 H10D 2 0.616832 0.629025 0.431487 -21.00000 -1.20000 AFIX 0 C11D 1 0.647914 0.668771 0.343993 -21.00000 0.02935 0.02352 = 0.03678 -0.00530 0.00281 -0.00433 AFIX 137 H11D 2 0.678726 0.650719 0.312491 -21.00000 -1.50000 H11E 2 0.659505 0.723875 0.361416 -21.00000 -1.50000 H11F 2 0.607519 0.672859 0.323003 -21.00000 -1.50000 AFIX 0 C12D 1 0.709065 0.596071 0.428142 -21.00000 0.02719 0.02612 = 0.03352 -0.00642 0.00269 -0.00570 AFIX 137 H12D 2 0.738024 0.575456 0.395654 -21.00000 -1.50000 H12E 2 0.707060 0.555858 0.463837 -21.00000 -1.50000 H12F 2 0.723100 0.650770 0.444312 -21.00000 -1.50000 AFIX 0 C13D 1 0.680128 0.327474 0.292088 -21.00000 0.02441 0.01955 = 0.03322 -0.00576 -0.00030 -0.00577 AFIX 13 H13D 2 0.657711 0.276140 0.276945 -21.00000 -1.20000 AFIX 0 C14D 1 0.727489 0.299914 0.342175 -21.00000 0.02427 0.02045 = 0.03455 -0.00730 -0.00205 -0.00537 AFIX 137 H14D 2 0.755414 0.258431 0.323088 -21.00000 -1.50000 H14E 2 0.706279 0.274684 0.379010 -21.00000 -1.50000 H14F 2 0.751218 0.348909 0.356624 -21.00000 -1.50000 AFIX 0 C15D 1 0.713420 0.365309 0.234558 -21.00000 0.02776 0.01947 = 0.03507 -0.00601 0.00161 -0.00691 AFIX 137 H15D 2 0.744488 0.325523 0.218970 -21.00000 -1.50000 H15E 2 0.733588 0.417854 0.247518 -21.00000 -1.50000 H15F 2 0.683617 0.376907 0.200150 -21.00000 -1.50000 AFIX 0 PART 0 C16 1 0.600350 0.175279 0.366807 11.00000 0.02034 0.02388 = 0.02205 0.00158 -0.00388 -0.00687 C17 1 0.677946 0.097438 0.408875 11.00000 0.02524 0.03610 = 0.03016 0.01326 -0.00940 -0.00593 C18 1 0.655943 0.146238 0.456507 11.00000 0.02673 0.04876 = 0.02983 0.01300 -0.00955 -0.00923 C19 1 0.647473 0.072180 0.291151 11.00000 0.02076 0.02517 = 0.02740 0.00256 -0.00237 0.00316 AFIX 13 H19 2 0.613323 0.095157 0.263916 11.00000 -1.20000 AFIX 0 C20 1 0.635564 -0.021868 0.297486 11.00000 0.02809 0.02316 = 0.05465 -0.00058 -0.00422 0.00233 AFIX 137 H20A 2 0.631730 -0.046880 0.254545 11.00000 -1.50000 H20B 2 0.597325 -0.030987 0.321471 11.00000 -1.50000 H20C 2 0.669971 -0.048279 0.320522 11.00000 -1.50000 AFIX 0 C21 1 0.706986 0.091171 0.255584 11.00000 0.02603 0.02526 = 0.04018 0.00310 0.00407 0.00573 AFIX 137 H21A 2 0.705115 0.066568 0.212369 11.00000 -1.50000 H21B 2 0.741844 0.066947 0.279282 11.00000 -1.50000 H21C 2 0.712367 0.152242 0.252171 11.00000 -1.50000 AFIX 0 C22 1 0.731615 0.037278 0.411781 11.00000 0.02774 0.05215 = 0.04640 0.01532 -0.01205 0.00586 AFIX 137 H22A 2 0.716302 -0.020116 0.418247 11.00000 -1.50000 H22B 2 0.758767 0.052803 0.447642 11.00000 -1.50000 H22C 2 0.754658 0.040042 0.371344 11.00000 -1.50000 AFIX 0 C23 1 0.678262 0.149606 0.524656 11.00000 0.04486 0.08046 = 0.03199 0.00959 -0.01409 -0.00487 AFIX 137 H23A 2 0.712844 0.110570 0.530159 11.00000 -1.50000 H23B 2 0.644716 0.133535 0.553639 11.00000 -1.50000 H23C 2 0.691847 0.206918 0.534813 11.00000 -1.50000 AFIX 0 C24 1 0.569661 0.256317 0.464164 11.00000 0.03411 0.04884 = 0.02249 -0.00953 -0.00089 -0.00572 AFIX 13 H24 2 0.540246 0.279380 0.431486 11.00000 -1.20000 AFIX 0 C25 1 0.530535 0.215441 0.516043 11.00000 0.04030 0.07225 = 0.03030 -0.00671 0.00410 -0.00880 AFIX 137 H25A 2 0.507949 0.167728 0.497617 11.00000 -1.50000 H25B 2 0.501200 0.256718 0.532968 11.00000 -1.50000 H25C 2 0.557228 0.195522 0.550995 11.00000 -1.50000 AFIX 0 C26 1 0.607300 0.330891 0.488602 11.00000 0.04874 0.05631 = 0.04180 -0.02242 -0.00195 -0.01000 AFIX 137 H26A 2 0.631283 0.354629 0.453072 11.00000 -1.50000 H26B 2 0.635325 0.311994 0.522740 11.00000 -1.50000 H26C 2 0.579477 0.373964 0.505694 11.00000 -1.50000 AFIX 0 C27 1 0.547267 0.217451 0.207258 11.00000 0.01668 0.01594 = 0.02079 0.00184 0.00040 -0.00133 C28 1 0.590342 0.146900 0.114938 11.00000 0.01821 0.03751 = 0.02091 -0.00288 -0.00232 0.01004 C29 1 0.560253 0.070369 0.101687 11.00000 0.02607 0.03794 = 0.04229 -0.01475 -0.01088 0.01271 C30 1 0.567448 0.034840 0.041083 11.00000 0.04396 0.06470 = 0.05756 -0.03890 -0.01809 0.02283 AFIX 43 H30 2 0.547856 -0.017289 0.031933 11.00000 -1.20000 AFIX 0 C31 1 0.602083 0.072802 -0.006145 11.00000 0.05253 0.11853 = 0.04041 -0.04597 -0.01276 0.04175 AFIX 43 H31 2 0.605171 0.048298 -0.047718 11.00000 -1.20000 AFIX 0 C32 1 0.632116 0.146771 0.007891 11.00000 0.03597 0.11308 = 0.02489 -0.01117 0.00336 0.02445 AFIX 43 H32 2 0.656308 0.172873 -0.024494 11.00000 -1.20000 AFIX 0 C33 1 0.628114 0.184372 0.067954 11.00000 0.02463 0.06234 = 0.02278 -0.00028 0.00174 0.01474 C34 1 0.524259 0.025495 0.152469 11.00000 0.03364 0.02706 = 0.06330 -0.00759 -0.01113 0.00157 AFIX 137 H34A 2 0.508554 -0.027714 0.135101 11.00000 -1.50000 H34B 2 0.489613 0.060770 0.166059 11.00000 -1.50000 H34C 2 0.551023 0.014023 0.189522 11.00000 -1.50000 AFIX 0 C35 1 0.665644 0.259408 0.084966 11.00000 0.03262 0.06477 = 0.03383 0.01834 0.00966 0.00043 AFIX 137 H35A 2 0.685388 0.281577 0.046143 11.00000 -1.50000 H35B 2 0.697341 0.243419 0.116363 11.00000 -1.50000 H35C 2 0.638954 0.302715 0.103610 11.00000 -1.50000 REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa1_9_0ma_a.res in C2/c REM R1 = 0.0747 for 5490 Fo > 4sig(Fo) and 0.0884 for all 6569 data REM 510 parameters refined using 552 restraints END WGHT 0.0230 34.3990 REM Instructions for potential hydrogen bonds HTAB C19 N3 REM Highest difference peak 0.404, deepest hole -0.524, 1-sigma level 0.066 Q1 1 0.6522 0.6034 0.4146 11.00000 0.05 0.40 Q2 1 0.5000 -0.1844 0.2500 10.50000 0.05 0.33 Q3 1 0.5507 0.7877 0.2209 11.00000 0.05 0.32 Q4 1 0.5090 0.2344 0.1906 11.00000 0.05 0.30 Q5 1 0.6344 0.6669 0.3244 11.00000 0.05 0.29 ; _shelx_res_checksum 78654 _shelx_fab_file ; 1 1 0 -10.83 0.00 2 2 0 -85.58 0.00 3 3 0 35.57 0.00 4 4 0 -1.20 0.00 5 5 0 -8.33 0.00 6 6 0 2.97 0.00 7 7 0 -1.24 0.00 8 8 0 -0.46 0.00 9 9 0 0.45 0.00 10 10 0 0.59 0.00 11 11 0 -7.60 0.00 12 12 0 -0.49 0.00 13 13 0 3.05 0.00 14 14 0 -0.69 0.00 15 15 0 2.29 0.00 14 16 0 1.03 0.00 13 15 0 0.16 0.00 12 14 0 0.45 0.00 11 13 0 5.41 0.00 10 12 0 -0.97 0.00 9 11 0 -2.85 0.00 8 10 0 -1.62 0.00 7 9 0 2.77 0.00 6 8 0 2.34 0.00 5 7 0 -0.17 0.00 4 6 0 -2.68 0.00 3 5 0 -20.21 0.00 2 4 0 26.93 0.00 1 3 0 21.40 0.00 2 0 0 119.34 0.00 3 1 0 -21.07 0.00 4 2 0 10.21 0.00 5 3 0 10.28 0.00 6 4 0 -10.42 0.00 7 5 0 -0.32 0.00 8 6 0 5.65 0.00 9 7 0 3.79 0.00 10 8 0 -0.64 0.00 11 9 0 6.48 0.00 12 10 0 1.95 0.00 13 11 0 -6.10 0.00 14 12 0 -1.39 0.00 15 13 0 -2.57 0.00 16 14 0 1.11 0.00 12 16 0 -0.64 0.00 11 15 0 -0.53 0.00 10 14 0 -0.80 0.00 9 13 0 2.69 0.00 8 12 0 2.04 0.00 7 11 0 -2.68 0.00 6 10 0 -3.83 0.00 5 9 0 5.41 0.00 4 8 0 2.57 0.00 3 7 0 9.57 0.00 2 6 0 4.62 0.00 1 5 0 -19.07 0.00 0 4 0 42.83 0.00 4 0 0 -15.39 0.00 5 1 0 -4.21 0.00 6 2 0 6.74 0.00 7 3 0 -4.19 0.00 8 4 0 -6.04 0.00 9 5 0 -7.83 0.00 10 6 0 3.07 0.00 11 7 0 -0.05 0.00 12 8 0 -3.70 0.00 13 9 0 7.31 0.00 14 10 0 4.55 0.00 15 11 0 -0.71 0.00 16 12 0 -3.80 0.00 17 13 0 -1.93 0.00 11 17 0 -2.10 0.00 10 16 0 0.96 0.00 9 15 0 -1.41 0.00 8 14 0 -4.87 0.00 7 13 0 4.35 0.00 6 12 0 6.16 0.00 5 11 0 -7.36 0.00 4 10 0 -1.98 0.00 3 9 0 -3.04 0.00 2 8 0 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24 0.00 0.00 -4 8 24 0.69 0.00 -2 8 24 1.40 0.00 0 8 24 0.30 0.00 2 8 24 -0.53 0.00 4 8 24 -0.31 0.00 6 8 24 0.33 0.00 -5 9 24 0.27 0.00 -3 9 24 -0.71 0.00 -1 9 24 0.10 0.00 1 9 24 1.46 0.00 3 9 24 0.36 0.00 -11 1 25 0.28 0.00 -9 1 25 0.54 0.00 -7 1 25 0.77 0.00 -5 1 25 -0.06 0.00 -3 1 25 -0.24 0.00 -1 1 25 1.28 0.00 1 1 25 0.95 0.00 3 1 25 -1.08 0.00 5 1 25 -1.61 0.00 7 1 25 -0.36 0.00 9 1 25 1.56 0.00 -10 2 25 -0.70 0.00 -8 2 25 0.09 0.00 -6 2 25 4.71 0.00 -4 2 25 5.47 0.00 -2 2 25 1.06 0.00 0 2 25 -1.19 0.00 2 2 25 -0.05 0.00 4 2 25 0.90 0.00 6 2 25 -0.46 0.00 8 2 25 -1.13 0.00 10 2 25 -0.01 0.00 -9 3 25 -0.73 0.00 -7 3 25 -1.52 0.00 -5 3 25 -0.11 0.00 -3 3 25 -0.05 0.00 -1 3 25 -0.83 0.00 1 3 25 -0.98 0.00 3 3 25 0.01 0.00 5 3 25 1.31 0.00 7 3 25 0.20 0.00 9 3 25 -1.42 0.00 -8 4 25 -0.18 0.00 -6 4 25 -3.26 0.00 -4 4 25 -4.11 0.00 -2 4 25 0.58 0.00 0 4 25 4.25 0.00 2 4 25 1.99 0.00 4 4 25 -0.23 0.00 6 4 25 0.45 0.00 8 4 25 0.37 0.00 -7 5 25 1.00 0.00 -5 5 25 -0.71 0.00 -3 5 25 -1.89 0.00 -1 5 25 -1.11 0.00 1 5 25 -0.47 0.00 3 5 25 -0.68 0.00 5 5 25 -0.82 0.00 7 5 25 -0.20 0.00 -6 6 25 0.58 0.00 -4 6 25 1.14 0.00 -2 6 25 -0.02 0.00 0 6 25 -3.09 0.00 2 6 25 -2.52 0.00 4 6 25 -0.43 0.00 6 6 25 0.58 0.00 -5 7 25 0.65 0.00 -3 7 25 2.09 0.00 -1 7 25 1.40 0.00 1 7 25 0.38 0.00 3 7 25 0.26 0.00 5 7 25 0.13 0.00 0 8 25 0.40 0.00 -8 0 26 -0.27 0.00 -6 0 26 0.14 0.00 -4 0 26 0.45 0.00 -2 0 26 0.42 0.00 0 0 26 0.28 0.00 2 0 26 -0.50 0.00 4 0 26 -0.61 0.00 6 0 26 -0.70 0.00 8 0 26 -0.59 0.00 -7 1 26 0.38 0.00 -5 1 26 2.58 0.00 -3 1 26 2.29 0.00 -1 1 26 0.50 0.00 1 1 26 -0.19 0.00 3 1 26 0.38 0.00 5 1 26 0.51 0.00 7 1 26 -0.52 0.00 -6 2 26 -0.62 0.00 -4 2 26 -0.64 0.00 -2 2 26 -0.74 0.00 0 2 26 -0.69 0.00 2 2 26 -0.59 0.00 4 2 26 0.12 0.00 6 2 26 0.84 0.00 -7 3 26 -0.11 0.00 -5 3 26 -3.64 0.00 -3 3 26 -3.23 0.00 -1 3 26 0.79 0.00 1 3 26 2.20 0.00 3 3 26 0.12 0.00 5 3 26 -0.34 0.00 7 3 26 1.01 0.00 -6 4 26 0.76 0.00 -4 4 26 -0.29 0.00 -2 4 26 -0.34 0.00 0 4 26 0.21 0.00 2 4 26 0.58 0.00 4 4 26 -0.44 0.00 6 4 26 -0.83 0.00 -3 5 26 1.03 0.00 -1 5 26 -1.62 0.00 1 5 26 -3.03 0.00 3 5 26 -1.07 0.00 0 6 26 0.47 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 270519) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.240 0.750 198 61 ' ' 2 0.000 0.260 0.250 199 61 ' ' 3 1.000 0.740 0.750 198 61 ' ' 4 0.500 0.760 0.250 199 61 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 2 0 2.564 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL WeeCa1_9_0ma_a.res in C2/c CELL 21.6994 15.8898 20.7770 90.00 90.18 90.00 SPGR C2/c # Solvent Accessible Volume = 797 # Electrons Found in S.A.V. = 242 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 1.000 0.312 0.247 ! 5.07 eA-3 C102 0.452 0.223 0.782 ! 4.48 eA-3 C103 0.937 0.204 0.295 ! 3.94 eA-3 C104 0.602 0.218 0.687 ! 3.86 eA-3 C105 0.131 0.187 0.184 ! 3.09 eA-3 Q106 0.576 0.168 0.769 ! 0.78 eA-3 C107 1.000 0.375 0.250 ! 0.77 eA-3 Q108 0.609 0.181 0.736 ! 0.73 eA-3 C109 0.471 0.137 0.783 ! 0.71 eA-3 C110 0.009 0.208 0.215 ! 0.64 eA-3 Q111 0.492 0.215 0.847 ! 0.63 eA-3 ) ; _shelx_fab_checksum 82266 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 0.0166(4) 0.0174(4) 0.0196(4) -0.0020(3) -0.0022(3) -0.0020(3) N1 0.0192(12) 0.0242(13) 0.0245(13) 0.0065(10) -0.0041(10) -0.0011(10) N2 0.0271(14) 0.0362(15) 0.0188(13) 0.0007(11) -0.0030(11) -0.0044(12) N3 0.0191(12) 0.0251(13) 0.0202(13) 0.0012(10) 0.0003(10) 0.0015(10) C1A 0.0244(8) 0.0206(8) 0.0332(11) -0.0054(7) 0.0001(7) -0.0045(6) C1D 0.0243(7) 0.0207(7) 0.0331(11) -0.0054(7) 0.0000(7) -0.0045(6) C2A 0.0249(7) 0.0213(7) 0.0336(10) -0.0055(7) 0.0009(7) -0.0043(6) C2D 0.0249(7) 0.0213(7) 0.0336(10) -0.0055(7) 0.0009(7) -0.0044(6) C3A 0.0251(8) 0.0214(8) 0.0335(11) -0.0055(7) 0.0011(8) -0.0045(7) C3D 0.0250(8) 0.0215(8) 0.0335(11) -0.0056(7) 0.0013(8) -0.0045(7) C4A 0.0252(8) 0.0216(7) 0.0336(10) -0.0056(7) 0.0012(7) -0.0048(6) C4D 0.0252(8) 0.0216(7) 0.0334(10) -0.0057(7) 0.0014(7) -0.0048(6) C5A 0.0246(8) 0.0210(8) 0.0333(11) -0.0056(7) 0.0007(7) -0.0049(7) C5D 0.0245(8) 0.0210(7) 0.0331(11) -0.0056(7) 0.0008(7) -0.0049(6) C6A 0.0243(7) 0.0203(7) 0.0331(10) -0.0054(7) 0.0000(7) -0.0050(6) C6D 0.0242(7) 0.0202(7) 0.0330(10) -0.0053(7) 0.0000(7) -0.0049(6) C7A 0.0254(9) 0.0215(9) 0.0340(11) -0.0053(8) 0.0014(9) -0.0041(8) C7D 0.0256(8) 0.0220(9) 0.0347(11) -0.0061(8) 0.0017(8) -0.0040(8) C8A 0.0277(12) 0.0234(13) 0.0356(15) -0.0044(12) 0.0028(13) -0.0027(12) C8D 0.0288(15) 0.0251(16) 0.0377(18) -0.0060(14) 0.0057(15) -0.0033(14) C9A 0.0248(16) 0.0221(16) 0.0340(18) -0.0031(15) 0.0030(16) -0.0041(15) C9D 0.0270(12) 0.0249(13) 0.0373(15) -0.0059(12) 0.0017(12) -0.0030(11) C10A 0.0265(9) 0.0230(8) 0.0345(11) -0.0058(8) 0.0017(8) -0.0049(7) C10D 0.0260(9) 0.0227(8) 0.0340(11) -0.0058(8) 0.0024(8) -0.0050(7) C11A 0.0288(14) 0.0246(13) 0.0371(15) -0.0063(13) 0.0024(13) -0.0038(13) C11D 0.0294(13) 0.0235(13) 0.0368(15) -0.0053(12) 0.0028(12) -0.0043(12) C12A 0.0271(14) 0.0258(13) 0.0340(15) -0.0070(13) 0.0021(13) -0.0056(13) C12D 0.0272(14) 0.0261(13) 0.0335(15) -0.0064(12) 0.0027(13) -0.0057(12) C13A 0.0245(8) 0.0196(9) 0.0333(11) -0.0057(8) -0.0003(8) -0.0056(7) C13D 0.0244(8) 0.0195(9) 0.0332(11) -0.0058(8) -0.0003(8) -0.0058(7) C14A 0.0242(13) 0.0202(14) 0.0344(15) -0.0072(13) -0.0016(12) -0.0059(13) C14D 0.0243(12) 0.0204(14) 0.0346(15) -0.0073(13) -0.0020(12) -0.0054(12) C15A 0.0273(13) 0.0197(15) 0.0350(15) -0.0053(14) 0.0008(13) -0.0071(13) C15D 0.0278(12) 0.0195(14) 0.0351(15) -0.0060(13) 0.0016(12) -0.0069(12) C16 0.0203(15) 0.0239(15) 0.0221(15) 0.0016(12) -0.0039(12) -0.0069(12) C17 0.0252(16) 0.0361(18) 0.0302(18) 0.0133(14) -0.0094(14) -0.0059(14) C18 0.0267(17) 0.049(2) 0.0298(18) 0.0130(16) -0.0095(14) -0.0092(15) C19 0.0208(15) 0.0252(16) 0.0274(16) 0.0026(13) -0.0024(12) 0.0032(12) C20 0.0281(17) 0.0232(17) 0.055(2) -0.0006(16) -0.0042(16) 0.0023(14) C21 0.0260(17) 0.0253(16) 0.0402(19) 0.0031(14) 0.0041(14) 0.0057(13) C22 0.0277(18) 0.052(2) 0.046(2) 0.0153(18) -0.0121(16) 0.0059(16) C23 0.045(2) 0.080(3) 0.032(2) 0.010(2) -0.0141(17) -0.005(2) C24 0.0341(18) 0.049(2) 0.0225(16) -0.0095(15) -0.0009(14) -0.0057(16) C25 0.040(2) 0.072(3) 0.030(2) -0.0067(19) 0.0041(16) -0.009(2) C26 0.049(2) 0.056(3) 0.042(2) -0.0224(19) -0.0019(18) -0.010(2) C27 0.0167(14) 0.0159(13) 0.0208(14) 0.0018(11) 0.0004(11) -0.0013(11) C28 0.0182(15) 0.0375(18) 0.0209(15) -0.0029(13) -0.0023(12) 0.0100(13) C29 0.0261(17) 0.0379(19) 0.042(2) -0.0147(16) -0.0109(15) 0.0127(15) C30 0.044(2) 0.065(3) 0.058(3) -0.039(2) -0.018(2) 0.023(2) C31 0.053(3) 0.119(5) 0.040(3) -0.046(3) -0.013(2) 0.042(3) C32 0.036(2) 0.113(4) 0.0249(19) -0.011(2) 0.0034(16) 0.024(2) C33 0.0246(17) 0.062(2) 0.0228(17) -0.0003(16) 0.0017(13) 0.0147(17) C34 0.0336(19) 0.0271(18) 0.063(3) -0.0076(17) -0.0111(18) 0.0016(15) C35 0.0326(19) 0.065(3) 0.0338(19) 0.0183(19) 0.0097(15) 0.0004(18) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al Uani 0.54440(4) 0.24619(5) 0.30382(4) 1.000 0.0179(2) d . . . N1 N Uani 0.64297(11) 0.11506(16) 0.35414(12) 1.000 0.0226(7) d . . . N2 N Uani 0.60811(12) 0.19389(18) 0.43013(12) 1.000 0.0274(8) d . . . N3 N Uani 0.59183(11) 0.17956(16) 0.17810(11) 1.000 0.0215(7) d . . . C1A C Uani 0.5739(2) 0.3655(4) 0.3235(8) 0.423(3) 0.0261(5) d DUP A 1 C1D C Uani 0.5702(2) 0.3645(3) 0.3288(6) 0.577(3) 0.0260(5) d DUP A 2 C2A C Uani 0.5385(2) 0.4360(3) 0.3439(3) 0.423(3) 0.0266(5) d DUP A 1 C2D C Uani 0.53273(18) 0.4240(3) 0.3617(3) 0.577(3) 0.0266(5) d DUP A 2 C3A C Uani 0.5671(2) 0.5117(3) 0.3612(4) 0.423(3) 0.0267(5) d DUP A 1 C3D C Uani 0.5571(2) 0.5007(3) 0.3830(3) 0.577(3) 0.0267(5) d DUP A 2 C4A C Uani 0.6296(2) 0.5244(3) 0.3546(4) 0.423(3) 0.0268(5) d DUP A 1 C4D C Uani 0.6185(2) 0.5209(3) 0.3766(3) 0.577(3) 0.0267(5) d DUP A 2 C5A C Uani 0.6638(2) 0.4590(3) 0.3292(4) 0.423(3) 0.0263(5) d DUP A 1 C5D C Uani 0.6556(2) 0.4636(3) 0.3451(3) 0.577(3) 0.0262(5) d DUP A 2 C6A C Uani 0.6374(2) 0.3812(3) 0.3140(5) 0.423(3) 0.0259(5) d DUP A 1 C6D C Uani 0.63288(19) 0.3872(3) 0.3216(4) 0.577(3) 0.0258(5) d DUP A 2 C7A C Uani 0.4688(2) 0.4331(4) 0.3504(3) 0.423(3) 0.0270(6) d DUP A 1 C7D C Uani 0.46421(19) 0.4109(3) 0.3728(3) 0.577(3) 0.0274(5) d DUP A 2 C8A C Uani 0.4485(3) 0.4409(5) 0.4211(3) 0.423(3) 0.0289(8) d DUP A 1 C8D C Uani 0.4484(2) 0.4127(4) 0.4451(3) 0.577(3) 0.0305(9) d DUP A 2 C9A C Uani 0.4374(3) 0.5009(4) 0.3102(4) 0.423(3) 0.0270(10) d DUP A 1 C9D C Uani 0.4256(2) 0.4761(4) 0.3373(3) 0.577(3) 0.0297(8) d DUP A 2 C10A C Uani 0.6622(2) 0.6045(3) 0.3767(2) 0.423(3) 0.0280(5) d DUP A 1 C10D C Uani 0.64483(18) 0.6057(3) 0.3978(2) 0.577(3) 0.0276(5) d DUP A 2 C11A C Uani 0.6191(3) 0.6773(4) 0.3871(4) 0.423(3) 0.0302(8) d DUP A 1 C11D C Uani 0.6479(3) 0.6688(3) 0.3440(3) 0.577(3) 0.0299(8) d DUP A 2 C12A C Uani 0.7001(4) 0.5896(4) 0.4382(4) 0.423(3) 0.0290(8) d DUP A 1 C12D C Uani 0.7091(3) 0.5961(3) 0.4281(3) 0.577(3) 0.0289(8) d DUP A 2 C13A C Uani 0.6808(2) 0.3151(3) 0.2858(4) 0.423(3) 0.0258(5) d DUP A 1 C13D C Uani 0.6801(2) 0.3275(3) 0.2921(3) 0.577(3) 0.0257(5) d DUP A 2 C14A C Uani 0.7272(4) 0.2854(5) 0.3361(4) 0.423(3) 0.0263(8) d DUP A 1 C14D C Uani 0.7275(3) 0.2999(4) 0.3422(3) 0.577(3) 0.0264(8) d DUP A 2 C15A C Uani 0.7152(4) 0.3461(5) 0.2266(4) 0.423(3) 0.0273(8) d DUP A 1 C15D C Uani 0.7134(3) 0.3653(4) 0.2346(3) 0.577(3) 0.0275(8) d DUP A 2 C16 C Uani 0.60035(13) 0.17528(19) 0.36681(14) 1.000 0.0221(9) d . . . C17 C Uani 0.67795(15) 0.0974(2) 0.40888(16) 1.000 0.0305(10) d . . . C18 C Uani 0.65594(15) 0.1462(2) 0.45651(16) 1.000 0.0352(11) d . . . C19 C Uani 0.64747(14) 0.07218(19) 0.29115(15) 1.000 0.0245(9) d . . . C20 C Uani 0.63556(16) -0.0219(2) 0.29749(19) 1.000 0.0354(10) d . . . C21 C Uani 0.70699(14) 0.0912(2) 0.25558(17) 1.000 0.0305(10) d . . . C22 C Uani 0.73161(16) 0.0373(3) 0.41178(19) 1.000 0.0419(11) d . . . C23 C Uani 0.67826(19) 0.1496(3) 0.52466(18) 1.000 0.0524(14) d . . . C24 C Uani 0.56966(16) 0.2563(2) 0.46416(16) 1.000 0.0352(10) d . . . C25 C Uani 0.53053(18) 0.2154(3) 0.51604(18) 1.000 0.0473(14) d . . . C26 C Uani 0.60730(19) 0.3309(3) 0.4886(2) 1.000 0.0490(14) d . . . C27 C Uani 0.54727(12) 0.21745(17) 0.20726(13) 1.000 0.0178(8) d . . . C28 C Uani 0.59034(13) 0.1469(2) 0.11494(14) 1.000 0.0255(9) d . . . C29 C Uani 0.56025(15) 0.0704(2) 0.10169(17) 1.000 0.0354(11) d . . . C30 C Uani 0.5674(2) 0.0348(3) 0.0411(2) 1.000 0.0557(16) d . . . C31 C Uani 0.6021(2) 0.0728(4) -0.0061(2) 1.000 0.071(2) d . . . C32 C Uani 0.63212(19) 0.1468(4) 0.00789(18) 1.000 0.0580(16) d . . . C33 C Uani 0.62811(15) 0.1844(3) 0.06795(16) 1.000 0.0365(10) d . . . C34 C Uani 0.52426(17) 0.0255(2) 0.1525(2) 1.000 0.0413(13) d . . . C35 C Uani 0.66564(17) 0.2594(3) 0.08497(18) 1.000 0.0438(13) d . . . H3A H Uiso 0.54261 0.55598 0.37817 0.423(3) 0.0320 c RUP A 1 H3D H Uiso 0.53031 0.54035 0.40264 0.577(3) 0.0320 c RUP A 2 H5A H Uiso 0.70654 0.46716 0.32197 0.423(3) 0.0320 c RUP A 1 H5D H Uiso 0.69800 0.47654 0.33932 0.577(3) 0.0310 c RUP A 2 H7A H Uiso 0.45450 0.37716 0.33407 0.423(3) 0.0320 c RUP A 1 H7D H Uiso 0.45292 0.35408 0.35572 0.577(3) 0.0330 c RUP A 2 H8A H Uiso 0.46340 0.49435 0.43886 0.423(3) 0.0430 c RUP A 1 H8B H Uiso 0.46575 0.39413 0.44608 0.423(3) 0.0430 c RUP A 1 H8C H Uiso 0.40340 0.43926 0.42347 0.423(3) 0.0430 c RUP A 1 H8D H Uiso 0.46104 0.46680 0.46352 0.577(3) 0.0460 c RUP A 2 H8E H Uiso 0.47023 0.36699 0.46720 0.577(3) 0.0460 c RUP A 2 H8F H Uiso 0.40388 0.40538 0.45061 0.577(3) 0.0460 c RUP A 2 H9A H Uiso 0.45296 0.49865 0.26601 0.423(3) 0.0400 c RUP A 1 H9B H Uiso 0.44626 0.55629 0.32877 0.423(3) 0.0400 c RUP A 1 H9C H Uiso 0.39279 0.49132 0.31000 0.423(3) 0.0400 c RUP A 1 H9D H Uiso 0.43453 0.47338 0.29118 0.577(3) 0.0450 c RUP A 2 H9E H Uiso 0.43565 0.53242 0.35357 0.577(3) 0.0450 c RUP A 2 H9F H Uiso 0.38177 0.46466 0.34441 0.577(3) 0.0450 c RUP A 2 H10A H Uiso 0.69159 0.62113 0.34197 0.423(3) 0.0340 c RUP A 1 H10D H Uiso 0.61683 0.62902 0.43149 0.577(3) 0.0330 c RUP A 2 H11A H Uiso 0.64312 0.72902 0.39283 0.423(3) 0.0450 c RUP A 1 H11B H Uiso 0.59426 0.66702 0.42554 0.423(3) 0.0450 c RUP A 1 H11C H Uiso 0.59199 0.68329 0.34956 0.423(3) 0.0450 c RUP A 1 H11D H Uiso 0.67873 0.65072 0.31249 0.577(3) 0.0450 c RUP A 2 H11E H Uiso 0.65951 0.72387 0.36142 0.577(3) 0.0450 c RUP A 2 H11F H Uiso 0.60752 0.67286 0.32300 0.577(3) 0.0450 c RUP A 2 H12A H Uiso 0.73373 0.55036 0.42896 0.423(3) 0.0430 c RUP A 1 H12B H Uiso 0.67346 0.56579 0.47156 0.423(3) 0.0430 c RUP A 1 H12C H Uiso 0.71719 0.64321 0.45324 0.423(3) 0.0430 c RUP A 1 H12D H Uiso 0.73802 0.57546 0.39565 0.577(3) 0.0430 c RUP A 2 H12E H Uiso 0.70706 0.55586 0.46384 0.577(3) 0.0430 c RUP A 2 H12F H Uiso 0.72310 0.65077 0.44431 0.577(3) 0.0430 c RUP A 2 H13A H Uiso 0.65530 0.26551 0.27269 0.423(3) 0.0310 c RUP A 1 H13D H Uiso 0.65771 0.27614 0.27694 0.577(3) 0.0310 c RUP A 2 H14A H Uiso 0.74894 0.23565 0.31996 0.423(3) 0.0390 c RUP A 1 H14B H Uiso 0.70558 0.27103 0.37594 0.423(3) 0.0390 c RUP A 1 H14C H Uiso 0.75700 0.33040 0.34470 0.423(3) 0.0390 c RUP A 1 H14D H Uiso 0.75541 0.25843 0.32309 0.577(3) 0.0400 c RUP A 2 H14E H Uiso 0.70628 0.27468 0.37901 0.577(3) 0.0400 c RUP A 2 H14F H Uiso 0.75122 0.34891 0.35662 0.577(3) 0.0400 c RUP A 2 H15A H Uiso 0.73821 0.29933 0.20758 0.423(3) 0.0410 c RUP A 1 H15B H Uiso 0.74383 0.39090 0.23912 0.423(3) 0.0410 c RUP A 1 H15C H Uiso 0.68557 0.36799 0.19508 0.423(3) 0.0410 c RUP A 1 H15D H Uiso 0.74449 0.32552 0.21897 0.577(3) 0.0410 c RUP A 2 H15E H Uiso 0.73359 0.41785 0.24752 0.577(3) 0.0410 c RUP A 2 H15F H Uiso 0.68362 0.37691 0.20015 0.577(3) 0.0410 c RUP A 2 H19 H Uiso 0.61332 0.09516 0.26392 1.000 0.0290 c RU . . H20A H Uiso 0.63173 -0.04688 0.25455 1.000 0.0530 c RU . . H20B H Uiso 0.59733 -0.03099 0.32147 1.000 0.0530 c RU . . H20C H Uiso 0.66997 -0.04828 0.32052 1.000 0.0530 c RU . . H21A H Uiso 0.70512 0.06657 0.21237 1.000 0.0460 c RU . . H21B H Uiso 0.74184 0.06695 0.27928 1.000 0.0460 c RU . . H21C H Uiso 0.71237 0.15224 0.25217 1.000 0.0460 c RU . . H22A H Uiso 0.71630 -0.02012 0.41825 1.000 0.0630 c RU . . H22B H Uiso 0.75877 0.05280 0.44764 1.000 0.0630 c RU . . H22C H Uiso 0.75466 0.04004 0.37134 1.000 0.0630 c RU . . H23A H Uiso 0.71284 0.11057 0.53016 1.000 0.0790 c RU . . H23B H Uiso 0.64472 0.13353 0.55364 1.000 0.0790 c RU . . H23C H Uiso 0.69185 0.20692 0.53481 1.000 0.0790 c RU . . H24 H Uiso 0.54025 0.27938 0.43149 1.000 0.0420 c RU . . H25A H Uiso 0.50795 0.16773 0.49762 1.000 0.0710 c RU . . H25B H Uiso 0.50120 0.25672 0.53297 1.000 0.0710 c RU . . H25C H Uiso 0.55723 0.19552 0.55099 1.000 0.0710 c RU . . H26A H Uiso 0.63128 0.35463 0.45307 1.000 0.0730 c RU . . H26B H Uiso 0.63533 0.31199 0.52274 1.000 0.0730 c RU . . H26C H Uiso 0.57948 0.37396 0.50569 1.000 0.0730 c RU . . H30 H Uiso 0.54786 -0.01729 0.03193 1.000 0.0670 c RU . . H31 H Uiso 0.60517 0.04830 -0.04772 1.000 0.0850 c RU . . H32 H Uiso 0.65631 0.17287 -0.02449 1.000 0.0700 c RU . . H34A H Uiso 0.50855 -0.02771 0.13510 1.000 0.0620 c RU . . H34B H Uiso 0.48961 0.06077 0.16606 1.000 0.0620 c RU . . H34C H Uiso 0.55102 0.01402 0.18952 1.000 0.0620 c RU . . H35A H Uiso 0.68539 0.28158 0.04614 1.000 0.0660 c RU . . H35B H Uiso 0.69734 0.24342 0.11636 1.000 0.0660 c RU . . H35C H Uiso 0.63895 0.30272 0.10361 1.000 0.0660 c RU . . 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 C1D Al1 C16 100.3(3) . . . yes C1D Al1 C27 116.5(4) . . . yes C1D Al1 C27 120.09(15) . . 2_655 yes C16 Al1 C27 117.85(12) . . . yes C1A Al1 C16 101.1(3) . . . yes C16 Al1 C27 120.43(12) . . 2_655 yes C1A Al1 C27 113.0(5) . . . yes C27 Al1 C27 82.74(11) . . 2_655 yes C1A Al1 C27 122.14(15) . . 2_655 yes C16 N1 C17 110.7(2) . . . yes C16 N1 C19 122.9(2) . . . yes C17 N1 C19 126.3(3) . . . yes C16 N2 C18 110.6(3) . . . yes C16 N2 C24 122.8(3) . . . yes C18 N2 C24 126.6(3) . . . yes C27 N3 C28 126.3(2) . . . yes Al1 C1A C2A 128.4(3) . . . yes Al1 C1A C6A 116.2(5) . . . yes C2A C1A C6A 115.4(5) . . . no C2D C1D C6D 115.6(5) . . . no Al1 C1D C2D 125.5(4) . . . yes Al1 C1D C6D 118.3(4) . . . yes C1A C2A C3A 120.9(4) . . . no C1A C2A C7A 122.7(5) . . . no C3A C2A C7A 116.4(4) . . . no C3D C2D C7D 116.1(4) . . . no C1D C2D C3D 121.0(4) . . . no C1D C2D C7D 122.9(4) . . . no C2A C3A C4A 122.4(5) . . . no C2D C3D C4D 122.5(4) . . . no C3A C4A C5A 117.2(5) . . . no C3A C4A C10A 123.2(5) . . . no C5A C4A C10A 119.5(4) . . . no C5D C4D C10D 120.0(4) . . . no C3D C4D C5D 117.2(5) . . . no C3D C4D C10D 122.6(4) . . . no C4A C5A C6A 122.1(4) . . . no C4D C5D C6D 122.2(4) . . . no C1A C6A C13A 122.3(5) . . . no C5A C6A C13A 116.2(4) . . . no C1A C6A C5A 121.5(6) . . . no C5D C6D C13D 116.3(4) . . . no C1D C6D C5D 121.5(5) . . . no C1D C6D C13D 122.0(5) . . . no C2A C7A C8A 111.7(5) . . . no C2A C7A C9A 111.9(5) . . . no C8A C7A C9A 109.7(5) . . . no C2D C7D C8D 111.5(4) . . . no C8D C7D C9D 109.6(4) . . . no C2D C7D C9D 111.8(4) . . . no C4A C10A C12A 111.6(5) . . . no C4A C10A C11A 113.4(4) . . . no C11A C10A C12A 109.3(5) . . . no C4D C10D C11D 113.0(4) . . . no C11D C10D C12D 109.2(4) . . . no C4D C10D C12D 111.6(4) . . . no C6A C13A C15A 113.1(5) . . . no C6A C13A C14A 110.9(7) . . . no C14A C13A C15A 109.3(5) . . . no C6D C13D C14D 110.9(5) . . . no C6D C13D C15D 113.0(5) . . . no C14D C13D C15D 109.2(4) . . . no Al1 C16 N2 123.7(2) . . . yes Al1 C16 N1 130.4(2) . . . yes N1 C16 N2 105.0(2) . . . yes C18 C17 C22 127.7(3) . . . no N1 C17 C18 106.9(3) . . . yes N1 C17 C22 125.4(3) . . . yes N2 C18 C17 106.8(3) . . . yes N2 C18 C23 126.2(3) . . . yes C17 C18 C23 127.0(3) . . . no N1 C19 C20 111.4(3) . . . yes N1 C19 C21 113.4(3) . . . yes C20 C19 C21 112.5(3) . . . no N2 C24 C25 111.7(3) . . . yes N2 C24 C26 112.2(3) . . . yes C25 C24 C26 113.3(3) . . . no Al1 C27 Al1 91.59(11) . . 2_655 yes Al1 C27 N3 125.8(2) . . . yes Al1 C27 N3 141.0(2) 2_655 . . yes C29 C28 C33 120.0(3) . . . no N3 C28 C29 120.6(3) . . . yes N3 C28 C33 118.5(3) . . . yes C28 C29 C34 121.1(3) . . . no C30 C29 C34 120.4(3) . . . no C28 C29 C30 118.4(3) . . . no C29 C30 C31 122.0(4) . . . no C30 C31 C32 119.0(4) . . . no C31 C32 C33 121.9(4) . . . no C28 C33 C35 119.6(3) . . . no C32 C33 C35 121.6(4) . . . no C28 C33 C32 118.7(4) . . . no C2A C3A H3A 119.00 . . . no C4A C3A H3A 119.00 . . . no C4D C3D H3D 119.00 . . . no C2D C3D H3D 119.00 . . . no C6A C5A H5A 119.00 . . . no C4A C5A H5A 119.00 . . . no C6D C5D H5D 119.00 . . . no C4D C5D H5D 119.00 . . . no C8A C7A H7A 108.00 . . . no C9A C7A H7A 108.00 . . . no C2A C7A H7A 108.00 . . . no C9D C7D H7D 108.00 . . . no C2D C7D H7D 108.00 . . . no C8D C7D H7D 108.00 . . . no C7A C8A H8A 109.00 . . . no C7A C8A H8B 110.00 . . . no C7A C8A H8C 110.00 . . . no H8A C8A H8B 109.00 . . . no H8A C8A H8C 109.00 . . . no H8B C8A H8C 109.00 . . . no H8E C8D H8F 109.00 . . . no C7D C8D H8F 110.00 . . . no C7D C8D H8D 110.00 . . . no C7D C8D H8E 110.00 . . . no H8D C8D H8E 109.00 . . . no H8D C8D H8F 109.00 . . . no C7A C9A H9B 109.00 . . . no C7A C9A H9A 109.00 . . . no H9A C9A H9B 110.00 . . . no H9A C9A H9C 109.00 . . . no C7A C9A H9C 109.00 . . . no H9B C9A H9C 109.00 . . . no C7D C9D H9D 110.00 . . . no C7D C9D H9E 109.00 . . . no H9E C9D H9F 109.00 . . . no H9D C9D H9F 110.00 . . . no C7D C9D H9F 110.00 . . . no H9D C9D H9E 109.00 . . . no C11A C10A H10A 107.00 . . . no C12A C10A H10A 107.00 . . . no C4A C10A H10A 107.00 . . . no C12D C10D H10D 108.00 . . . no C11D C10D H10D 108.00 . . . no C4D C10D H10D 108.00 . . . no C10A C11A H11B 109.00 . . . no C10A C11A H11A 109.00 . . . no C10A C11A H11C 109.00 . . . no H11A C11A H11B 110.00 . . . no H11A C11A H11C 109.00 . . . no H11B C11A H11C 110.00 . . . no H11E C11D H11F 110.00 . . . no C10D C11D H11E 109.00 . . . no C10D C11D H11F 109.00 . . . no C10D C11D H11D 109.00 . . . no H11D C11D H11F 109.00 . . . no H11D C11D H11E 109.00 . . . no C10A C12A H12C 109.00 . . . no C10A C12A H12B 109.00 . . . no C10A C12A H12A 109.00 . . . no H12A C12A H12B 110.00 . . . no H12A C12A H12C 110.00 . . . no H12B C12A H12C 109.00 . . . no C10D C12D H12D 110.00 . . . no C10D C12D H12E 109.00 . . . no C10D C12D H12F 109.00 . . . no H12E C12D H12F 109.00 . . . no H12D C12D H12E 109.00 . . . no H12D C12D H12F 110.00 . . . no C14A C13A H13A 108.00 . . . no C6A C13A H13A 108.00 . . . no C15A C13A H13A 108.00 . . . no C15D C13D H13D 108.00 . . . no C6D C13D H13D 108.00 . . . no C14D C13D H13D 108.00 . . . no C13A C14A H14B 110.00 . . . no C13A C14A H14A 109.00 . . . no H14A C14A H14C 109.00 . . . no C13A C14A H14C 109.00 . . . no H14A C14A H14B 109.00 . . . no H14B C14A H14C 109.00 . . . no C13D C14D H14D 109.00 . . . no H14E C14D H14F 110.00 . . . no C13D C14D H14F 109.00 . . . no H14D C14D H14E 110.00 . . . no C13D C14D H14E 109.00 . . . no H14D C14D H14F 109.00 . . . no C13A C15A H15B 109.00 . . . no C13A C15A H15C 109.00 . . . no C13A C15A H15A 109.00 . . . no H15A C15A H15B 110.00 . . . no H15A C15A H15C 110.00 . . . no H15B C15A H15C 109.00 . . . no C13D C15D H15D 110.00 . . . no C13D C15D H15E 110.00 . . . no C13D C15D H15F 110.00 . . . no H15D C15D H15F 109.00 . . . no H15E C15D H15F 109.00 . . . no H15D C15D H15E 109.00 . . . no N1 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 H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 110.00 . . . no C19 C20 H20C 109.00 . . . no C19 C21 H21B 109.00 . . . no C19 C21 H21C 109.00 . . . no C19 C21 H21A 109.00 . . . no H21B C21 H21C 109.00 . . . no H21A C21 H21C 110.00 . . . no H21A C21 H21B 109.00 . . . no C17 C22 H22B 110.00 . . . no C17 C22 H22C 110.00 . . . no H22A C22 H22C 109.00 . . . no H22B C22 H22C 109.00 . . . no H22A C22 H22B 109.00 . . . no C17 C22 H22A 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 C18 C23 H23A 109.00 . . . no C18 C23 H23B 109.00 . . . no N2 C24 H24 106.00 . . . no C26 C24 H24 106.00 . . . no C25 C24 H24 106.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no C24 C25 H25A 109.00 . . . no H25A C25 H25C 110.00 . . . no H25B C25 H25C 109.00 . . . no H25A C25 H25B 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 C24 C26 H26A 109.00 . . . no C29 C30 H30 119.00 . . . no C31 C30 H30 119.00 . . . no C30 C31 H31 121.00 . . . no C32 C31 H31 121.00 . . . no C31 C32 H32 119.00 . . . no C33 C32 H32 119.00 . . . no C29 C34 H34B 109.00 . . . no H34A C34 H34C 109.00 . . . no C29 C34 H34C 109.00 . . . no H34A C34 H34B 109.00 . . . no C29 C34 H34A 109.00 . . . no H34B C34 H34C 110.00 . . . no C33 C35 H35C 109.00 . . . no H35A C35 H35C 109.00 . . . no H35B C35 H35C 109.00 . . . no H35A C35 H35B 109.00 . . . no C33 C35 H35A 109.00 . . . no C33 C35 H35B 109.00 . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Al1 C1D 2.029(6) . . yes Al1 C16 2.109(3) . . yes Al1 C27 2.059(3) . . yes Al1 C1A 2.042(7) . . yes Al1 C27 2.053(3) . 2_655 yes N1 C16 1.357(4) . . yes N1 C17 1.394(4) . . yes N1 C19 1.479(4) . . yes N2 C16 1.358(4) . . yes N2 C18 1.396(4) . . yes N2 C24 1.478(4) . . yes N3 C27 1.292(4) . . yes N3 C28 1.411(4) . . yes C1A C6A 1.415(7) . . no C1A C2A 1.424(9) . . no C1D C2D 1.423(9) . . no C1D C6D 1.416(6) . . no C2A C3A 1.400(7) . . no C2A C7A 1.520(6) . . no C2D C3D 1.400(7) . . no C2D C7D 1.520(6) . . no C3A C4A 1.378(6) . . no C3D C4D 1.377(6) . . no C4A C5A 1.383(8) . . no C4A C10A 1.526(7) . . no C4D C5D 1.382(7) . . no C4D C10D 1.528(7) . . no C5A C6A 1.398(7) . . no C5D C6D 1.398(7) . . no C6A C13A 1.529(8) . . no C6D C13D 1.526(7) . . no C7A C8A 1.540(9) . . no C7A C9A 1.523(9) . . no C7D C8D 1.542(9) . . no C7D C9D 1.522(8) . . no C10A C11A 1.504(8) . . no C10A C12A 1.536(9) . . no C10D C11D 1.503(7) . . no C10D C12D 1.536(8) . . no C13A C14A 1.524(11) . . no C13A C15A 1.523(11) . . no C13D C15D 1.522(8) . . no C13D C14D 1.526(8) . . no C17 C18 1.346(5) . . no C17 C22 1.507(5) . . no C18 C23 1.496(5) . . no C19 C20 1.523(4) . . no C19 C21 1.520(4) . . no C24 C25 1.520(5) . . no C24 C26 1.526(6) . . no C28 C29 1.407(4) . . no C28 C33 1.409(5) . . no C29 C30 1.389(6) . . no C29 C34 1.496(5) . . no C30 C31 1.378(6) . . no C31 C32 1.375(8) . . no C32 C33 1.387(6) . . no C33 C35 1.486(6) . . no C3A H3A 0.9500 . . no C3D H3D 0.9500 . . no C5A H5A 0.9500 . . no C5D H5D 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 H9A 0.9800 . . no C9A H9B 0.9800 . . no C9A H9C 0.9800 . . no C9D H9E 0.9800 . . no C9D H9F 0.9800 . . no C9D H9D 0.9800 . . no C10A H10A 1.0000 . . no C10D H10D 1.0000 . . no C11A H11A 0.9800 . . no C11A H11C 0.9800 . . no C11A H11B 0.9800 . . no C11D H11E 0.9800 . . no C11D H11F 0.9800 . . no C11D H11D 0.9800 . . no C12A H12A 0.9800 . . no C12A H12B 0.9800 . . no C12A H12C 0.9800 . . no C12D H12D 0.9800 . . no C12D H12F 0.9800 . . no C12D H12E 0.9800 . . no C13A H13A 1.0000 . . no C13D H13D 1.0000 . . no C14A H14B 0.9800 . . no C14A H14A 0.9800 . . no C14A H14C 0.9800 . . no C14D H14F 0.9800 . . no C14D H14D 0.9800 . . no C14D H14E 0.9800 . . no C15A H15B 0.9800 . . no C15A H15A 0.9800 . . no C15A H15C 0.9800 . . no C15D H15D 0.9800 . . no C15D H15E 0.9800 . . no C15D H15F 0.9800 . . no C19 H19 1.0000 . . no C20 H20C 0.9800 . . no C20 H20A 0.9800 . . no C20 H20B 0.9800 . . no C21 H21B 0.9800 . . no C21 H21A 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 H25B 0.9800 . . no C25 H25A 0.9800 . . no C25 H25C 0.9800 . . no C26 H26C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C30 H30 0.9500 . . no C31 H31 0.9500 . . no C32 H32 0.9500 . . no C34 H34B 0.9800 . . no C34 H34C 0.9800 . . no C34 H34A 0.9800 . . no C35 H35B 0.9800 . . no C35 H35C 0.9800 . . no C35 H35A 0.9800 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C19 H19 N3 1.0000 2.2800 3.141(4) 144.00 . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16 Al1 C1D C2D -110.6(8) . . . . no C16 Al1 C1D C6D 59.9(8) . . . . no C27 Al1 C1D C2D 121.0(8) . . . . no C27 Al1 C1D C6D -68.5(8) . . . . no C27 Al1 C1D C2D 23.8(10) 2_655 . . . no C27 Al1 C1D C6D -165.7(6) 2_655 . . . no C1D Al1 C16 N1 -122.2(4) . . . . no C1D Al1 C16 N2 44.7(4) . . . . no C27 Al1 C16 N1 5.2(3) . . . . no C27 Al1 C16 N2 172.2(2) . . . . no C27 Al1 C16 N1 103.6(3) 2_655 . . . no C27 Al1 C16 N2 -89.5(3) 2_655 . . . no C1D Al1 C27 N3 96.7(3) . . . . no C1D Al1 C27 Al1 -94.92(17) . . . 2_655 no C16 Al1 C27 N3 -22.6(3) . . . . no C16 Al1 C27 Al1 145.83(11) . . . 2_655 no C27 Al1 C27 N3 -143.2(3) 2_655 . . . no C27 Al1 C27 Al1 25.16(11) 2_655 . . 2_655 no C1D Al1 C27 Al1 91.4(4) . . 2_655 2_655 no C1D Al1 C27 N3 -103.7(5) . . 2_655 2_655 no C16 Al1 C27 Al1 -143.21(11) . . 2_655 2_655 no C16 Al1 C27 N3 21.8(4) . . 2_655 2_655 no C27 Al1 C27 Al1 -25.08(11) . . 2_655 2_655 no C27 Al1 C27 N3 139.9(3) . . 2_655 2_655 no C17 N1 C16 Al1 167.6(2) . . . . no C17 N1 C16 N2 -1.2(3) . . . . no C19 N1 C16 Al1 -15.8(4) . . . . no C19 N1 C16 N2 175.5(3) . . . . no C16 N1 C17 C18 1.2(4) . . . . no C16 N1 C17 C22 -176.6(3) . . . . no C19 N1 C17 C18 -175.3(3) . . . . no C19 N1 C17 C22 6.9(5) . . . . no C16 N1 C19 C20 -117.6(3) . . . . no C16 N1 C19 C21 114.4(3) . . . . no C17 N1 C19 C20 58.6(4) . . . . no C17 N1 C19 C21 -69.5(4) . . . . no C18 N2 C16 Al1 -169.0(2) . . . . no C18 N2 C16 N1 0.8(3) . . . . no C24 N2 C16 Al1 11.3(4) . . . . no C24 N2 C16 N1 -178.9(3) . . . . no C16 N2 C18 C17 -0.1(4) . . . . no C16 N2 C18 C23 179.6(3) . . . . no C24 N2 C18 C17 179.6(3) . . . . no C24 N2 C18 C23 -0.7(5) . . . . no C16 N2 C24 C25 114.6(3) . . . . no C16 N2 C24 C26 -116.8(3) . . . . no C18 N2 C24 C25 -65.0(4) . . . . no C18 N2 C24 C26 63.5(4) . . . . no C28 N3 C27 Al1 168.5(2) . . . . no C28 N3 C27 Al1 7.2(5) . . . 2_655 no C27 N3 C28 C29 -77.1(4) . . . . no C27 N3 C28 C33 113.6(4) . . . . no Al1 C1D C2D C3D 172.9(6) . . . . no Al1 C1D C2D C7D -10.4(12) . . . . no C6D C1D C2D C3D 2.1(12) . . . . no C6D C1D C2D C7D 178.9(7) . . . . no Al1 C1D C6D C5D -172.0(6) . . . . no Al1 C1D C6D C13D 3.8(12) . . . . no C2D C1D C6D C5D -0.5(13) . . . . no C2D C1D C6D C13D 175.2(7) . . . . no C1D C2D C3D C4D -3.6(10) . . . . no C7D C2D C3D C4D 179.5(6) . . . . no C1D C2D C7D C8D 121.7(7) . . . . no C1D C2D C7D C9D -115.3(7) . . . . no C3D C2D C7D C8D -61.4(6) . . . . no C3D C2D C7D C9D 61.7(7) . . . . no C2D C3D C4D C5D 3.0(9) . . . . no C2D C3D C4D C10D 178.0(5) . . . . no C3D C4D C5D C6D -1.3(9) . . . . no C10D C4D C5D C6D -176.4(6) . . . . no C3D C4D C10D C11D -94.6(6) . . . . no C3D C4D C10D C12D 141.9(6) . . . . no C5D C4D C10D C11D 80.2(6) . . . . no C5D C4D C10D C12D -43.4(7) . . . . no C4D C5D C6D C1D 0.1(11) . . . . no C4D C5D C6D C13D -175.8(6) . . . . no C1D C6D C13D C14D -113.2(8) . . . . no C1D C6D C13D C15D 123.9(8) . . . . no C5D C6D C13D C14D 62.8(7) . . . . no C5D C6D C13D C15D -60.2(8) . . . . no N1 C17 C18 N2 -0.6(4) . . . . no N1 C17 C18 C23 179.7(3) . . . . no C22 C17 C18 N2 177.1(3) . . . . no C22 C17 C18 C23 -2.7(6) . . . . no N3 C28 C29 C30 -171.0(3) . . . . no N3 C28 C29 C34 5.6(5) . . . . no C33 C28 C29 C30 -1.8(5) . . . . no C33 C28 C29 C34 174.7(3) . . . . no N3 C28 C33 C32 172.8(3) . . . . no N3 C28 C33 C35 -3.2(5) . . . . no C29 C28 C33 C32 3.4(5) . . . . no C29 C28 C33 C35 -172.6(3) . . . . no C28 C29 C30 C31 -1.0(6) . . . . no C34 C29 C30 C31 -177.6(4) . . . . no C29 C30 C31 C32 2.1(7) . . . . no C30 C31 C32 C33 -0.4(7) . . . . no C31 C32 C33 C28 -2.3(6) . . . . no C31 C32 C33 C35 173.6(4) . . . . no loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.240 0.750 198 61 ' ' 2 0.000 0.260 0.250 199 61 ' ' 3 1.000 0.740 0.750 198 61 ' ' 4 0.500 0.760 0.250 199 61 ' '