#------------------------------------------------------------------------------ #$Date: 2020-06-05 13:20:49 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252739 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557836.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_1557836 loop_ _publ_author_name 'Weetman, Catherine' 'Porzelt, Amelie' 'Bag, Prasenjit' 'Hanusch, Franziska' 'Inoue, Shigeyoshi' _publ_section_title ; Dialumenes -- aryl vs. silyl stabilisation for small molecule activation and catalysis ; _journal_issue 18 _journal_name_full 'Chemical Science' _journal_page_first 4817 _journal_paper_doi 10.1039/D0SC01561J _journal_volume 11 _journal_year 2020 _chemical_compound_source 'see text' _chemical_formula_moiety 'C26 H43 Al I2 N2' _chemical_formula_sum 'C26 H43 Al I2 N2' _chemical_formula_weight 664.40 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 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 102.029(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.145(2) _cell_length_b 17.053(4) _cell_length_c 17.044(3) _cell_measurement_reflns_used 9326 _cell_measurement_temperature 100 _cell_measurement_theta_max 25.3751 _cell_measurement_theta_min 2.3748 _cell_volume 2883.9(10) _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 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device ' \k-geometry diffractometer ' _diffrn_measurement_device_type ' Bruker Photon CMOS ' _diffrn_measurement_method ' phi- and omega-rotation ' _diffrn_radiation_monochromator 'Helios optic' _diffrn_radiation_probe x-ray _diffrn_radiation_source 'IMS microsource' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_unetI/netI 0.0111 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 80760 _diffrn_reflns_reduction_process ; ; _diffrn_reflns_theta_full 25.24 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_min 2.38 _exptl_absorpt_coefficient_mu 2.227 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6559 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2, Bruker, 2016' _exptl_crystal_colour 'clear colorless' _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_description fragment _exptl_crystal_F_000 1328 _exptl_crystal_size_max 0.348 _exptl_crystal_size_mid 0.174 _exptl_crystal_size_min 0.085 _refine_diff_density_max 0.598 _refine_diff_density_min -0.614 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 292 _refine_ls_number_reflns 5252 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0174 _refine_ls_R_factor_gt 0.0151 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'W=1/[\S^2^(FO^2^)+(0.0152P)^2^+2.6497P] WHERE P=(FO^2^+2FC^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0367 _refine_ls_wR_factor_ref 0.0385 _reflns_number_gt 4915 _reflns_number_total 5252 _reflns_threshold_expression I>2\s(I) _cod_data_source_file d0sc01561j2.cif _cod_data_source_block WeeCa10 _cod_depositor_comments 'Adding full bibliography for 1557836--1557841.cif.' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557836 _shelx_res_file ; TITL WeeCa10_1_0m_a.res in P2(1)/n WeeCa10_1_0m.res created by SHELXL-2016/6 at 17:44:19 on 25-Oct-2019 CELL 0.71073 10.1450 17.0528 17.0439 90.000 102.029 90.000 ZERR 4.00 0.0023 0.0037 0.0034 0.000 0.008 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H AL I N UNIT 104 172 4 8 8 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.120 SIZE 0.085 0.174 0.348 ACTA L.S. 4 FMAP 2 PLAN 10 0 0.00 HTAB BOND $H CONF OMIT -1 0 1 ! affected by beamstop WGHT 0.015200 2.649700 FVAR 0.23042 I1 4 0.390512 0.708996 0.097461 11.00000 0.02218 0.01434 = 0.01732 0.00339 0.00606 0.00206 I2 4 0.125807 0.534871 0.112224 11.00000 0.01504 0.02027 = 0.01829 -0.00415 -0.00145 -0.00174 AL1 3 0.340854 0.599702 0.193371 11.00000 0.01107 0.01127 = 0.01200 -0.00064 0.00143 0.00070 N1 5 0.431182 0.709414 0.334480 11.00000 0.01186 0.01243 = 0.01455 -0.00096 0.00246 -0.00096 N2 5 0.213882 0.706598 0.306828 11.00000 0.01262 0.01176 = 0.01292 0.00025 0.00285 0.00049 C1 1 0.475430 0.517514 0.236776 11.00000 0.01286 0.00960 = 0.01188 -0.00278 0.00148 -0.00122 C2 1 0.596105 0.501184 0.210528 11.00000 0.01453 0.01126 = 0.01185 -0.00256 0.00250 -0.00140 C3 1 0.696562 0.455437 0.257405 11.00000 0.01154 0.01585 = 0.01681 -0.00338 0.00476 0.00109 AFIX 43 H3 2 0.777504 0.446298 0.239113 11.00000 -1.20000 AFIX 0 C4 1 0.682461 0.422710 0.329999 11.00000 0.01578 0.01036 = 0.01347 -0.00250 0.00011 0.00119 C5 1 0.559796 0.433286 0.352775 11.00000 0.01750 0.01082 = 0.01284 -0.00002 0.00355 -0.00029 AFIX 43 H5 2 0.545437 0.408922 0.400417 11.00000 -1.20000 AFIX 0 C6 1 0.456771 0.479008 0.307191 11.00000 0.01290 0.01029 = 0.01427 -0.00345 0.00270 -0.00114 C7 1 0.618381 0.531174 0.130159 11.00000 0.01331 0.01860 = 0.01183 0.00057 0.00384 0.00195 AFIX 13 H7 2 0.532375 0.556105 0.101791 11.00000 -1.20000 AFIX 0 C8 1 0.650409 0.464696 0.076813 11.00000 0.02877 0.02534 = 0.01561 -0.00179 0.00680 0.00602 AFIX 137 H8A 2 0.578952 0.425098 0.070376 11.00000 -1.50000 H8B 2 0.736709 0.440647 0.101768 11.00000 -1.50000 H8C 2 0.656083 0.485760 0.024122 11.00000 -1.50000 AFIX 0 C9 1 0.727839 0.593898 0.140809 11.00000 0.01951 0.02533 = 0.01867 0.00433 0.00519 -0.00285 AFIX 137 H9A 2 0.735049 0.614457 0.088175 11.00000 -1.50000 H9B 2 0.814246 0.570895 0.167215 11.00000 -1.50000 H9C 2 0.704557 0.636645 0.173882 11.00000 -1.50000 AFIX 0 C10 1 0.800097 0.377427 0.380088 11.00000 0.01794 0.01863 = 0.01551 -0.00003 0.00297 0.00602 AFIX 13 H10 2 0.836026 0.342102 0.342644 11.00000 -1.20000 AFIX 0 C11 1 0.764572 0.325965 0.445619 11.00000 0.02321 0.01938 = 0.01672 0.00192 -0.00135 0.00484 AFIX 137 H11A 2 0.690249 0.290870 0.422219 11.00000 -1.50000 H11B 2 0.737208 0.359123 0.486403 11.00000 -1.50000 H11C 2 0.843380 0.294758 0.470440 11.00000 -1.50000 AFIX 0 C12 1 0.913864 0.433993 0.416637 11.00000 0.01467 0.03153 = 0.02754 0.00545 -0.00035 0.00065 AFIX 137 H12A 2 0.942199 0.463559 0.373688 11.00000 -1.50000 H12B 2 0.990514 0.404117 0.446674 11.00000 -1.50000 H12C 2 0.881594 0.470458 0.452909 11.00000 -1.50000 AFIX 0 C13 1 0.321346 0.481551 0.332504 11.00000 0.01388 0.01311 = 0.01613 0.00182 0.00549 0.00133 AFIX 13 H13 2 0.264530 0.521381 0.297882 11.00000 -1.20000 AFIX 0 C14 1 0.331604 0.506903 0.419542 11.00000 0.01933 0.03365 = 0.01952 -0.00026 0.00852 0.00407 AFIX 137 H14A 2 0.372958 0.559010 0.427608 11.00000 -1.50000 H14B 2 0.387186 0.469213 0.455368 11.00000 -1.50000 H14C 2 0.241249 0.508750 0.431481 11.00000 -1.50000 AFIX 0 C15 1 0.248895 0.402558 0.316307 11.00000 0.01980 0.01871 = 0.03883 -0.00163 0.01376 -0.00395 AFIX 137 H15A 2 0.241055 0.388270 0.259828 11.00000 -1.50000 H15B 2 0.158733 0.406664 0.328234 11.00000 -1.50000 H15C 2 0.300545 0.362204 0.350495 11.00000 -1.50000 AFIX 0 C16 1 0.323941 0.673905 0.286472 11.00000 0.01178 0.01079 = 0.01360 0.00233 0.00236 0.00075 C17 1 0.388494 0.764657 0.383963 11.00000 0.01913 0.01174 = 0.01415 -0.00116 0.00368 0.00122 C18 1 0.251775 0.763871 0.365619 11.00000 0.01909 0.01244 = 0.01325 -0.00084 0.00421 0.00007 C19 1 0.573129 0.692830 0.329640 11.00000 0.01121 0.01646 = 0.01853 -0.00303 0.00338 -0.00013 AFIX 13 H19 2 0.569544 0.658135 0.281940 11.00000 -1.20000 AFIX 0 C20 1 0.647570 0.647241 0.402175 11.00000 0.01511 0.02068 = 0.02532 0.00034 0.00088 0.00070 AFIX 137 H20A 2 0.596276 0.599993 0.409215 11.00000 -1.50000 H20B 2 0.657509 0.680145 0.450192 11.00000 -1.50000 H20C 2 0.736884 0.632215 0.393848 11.00000 -1.50000 AFIX 0 C21 1 0.646383 0.767548 0.313764 11.00000 0.01878 0.02197 = 0.02751 0.00187 0.00658 -0.00512 AFIX 137 H21A 2 0.724495 0.753777 0.291074 11.00000 -1.50000 H21B 2 0.676720 0.796032 0.364239 11.00000 -1.50000 H21C 2 0.584936 0.800777 0.275791 11.00000 -1.50000 AFIX 0 C22 1 0.478658 0.813789 0.445552 11.00000 0.02177 0.02195 = 0.02448 -0.01041 0.00027 -0.00086 AFIX 137 H22A 2 0.516875 0.856472 0.418869 11.00000 -1.50000 H22B 2 0.551695 0.781223 0.475505 11.00000 -1.50000 H22C 2 0.426438 0.835842 0.482606 11.00000 -1.50000 AFIX 0 C23 1 0.157342 0.818170 0.395586 11.00000 0.02289 0.01770 = 0.02136 -0.00200 0.00690 0.00451 AFIX 137 H23A 2 0.112215 0.851980 0.351626 11.00000 -1.50000 H23B 2 0.208180 0.850624 0.438985 11.00000 -1.50000 H23C 2 0.089796 0.787461 0.415769 11.00000 -1.50000 AFIX 0 C24 1 0.074907 0.679592 0.272448 11.00000 0.01098 0.01489 = 0.01704 0.00092 0.00109 -0.00004 AFIX 13 H24 2 0.083492 0.635166 0.235543 11.00000 -1.20000 AFIX 0 C25 1 0.006611 0.646607 0.336336 11.00000 0.02021 0.03363 = 0.02442 0.00552 0.00455 -0.00879 AFIX 137 H25A 2 -0.076690 0.619799 0.310674 11.00000 -1.50000 H25B 2 -0.014755 0.689439 0.369947 11.00000 -1.50000 H25C 2 0.067114 0.609253 0.369700 11.00000 -1.50000 AFIX 0 C26 1 -0.006589 0.742460 0.221370 11.00000 0.01687 0.03348 = 0.04516 0.02059 -0.00749 -0.00434 AFIX 137 H26A 2 0.041839 0.760267 0.180539 11.00000 -1.50000 H26B 2 -0.020060 0.786828 0.255392 11.00000 -1.50000 H26C 2 -0.094314 0.720991 0.195106 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM WeeCa10_1_0m_a.res in P2(1)/n REM R1 = 0.0151 for 4915 Fo > 4sig(Fo) and 0.0174 for all 5252 data REM 292 parameters refined using 0 restraints END WGHT 0.0117 2.9344 REM Instructions for potential hydrogen bonds HTAB C24 I2 REM Highest difference peak 0.598, deepest hole -0.614, 1-sigma level 0.057 Q1 1 0.1238 0.5087 0.1571 11.00000 0.05 0.60 Q2 1 0.3303 0.6779 0.1078 11.00000 0.05 0.40 Q3 1 0.6036 0.5172 0.1722 11.00000 0.05 0.34 Q4 1 0.3226 0.6380 0.2598 11.00000 0.05 0.34 Q5 1 0.3947 0.4805 0.3199 11.00000 0.05 0.33 Q6 1 0.4186 0.5434 0.2186 11.00000 0.05 0.32 Q7 1 0.5026 0.7028 0.3359 11.00000 0.05 0.31 Q8 1 0.5308 0.5106 0.2240 11.00000 0.05 0.31 Q9 1 0.7507 0.4019 0.3583 11.00000 0.05 0.31 Q10 1 0.4741 0.5039 0.2767 11.00000 0.05 0.31 ; _shelx_res_checksum 62754 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 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 I1 0.0222(1) 0.0143(1) 0.0173(1) 0.0034(1) 0.0061(1) 0.0021(1) I2 0.0150(1) 0.0203(1) 0.0183(1) -0.0042(1) -0.0015(1) -0.0017(1) Al1 0.0111(3) 0.0113(2) 0.0120(3) -0.0006(2) 0.0014(2) 0.0007(2) N1 0.0119(7) 0.0124(7) 0.0145(8) -0.0010(6) 0.0025(6) -0.0010(6) N2 0.0126(8) 0.0118(7) 0.0129(7) 0.0003(6) 0.0029(6) 0.0005(6) C1 0.0129(9) 0.0096(8) 0.0119(8) -0.0028(7) 0.0015(7) -0.0012(7) C2 0.0145(9) 0.0113(8) 0.0119(9) -0.0026(7) 0.0025(7) -0.0014(7) C3 0.0115(9) 0.0159(9) 0.0168(9) -0.0034(7) 0.0048(7) 0.0011(7) C4 0.0158(9) 0.0104(8) 0.0135(9) -0.0025(7) 0.0001(7) 0.0012(7) C5 0.0175(9) 0.0108(8) 0.0128(9) 0.0000(7) 0.0035(7) -0.0003(7) C6 0.0129(9) 0.0103(8) 0.0143(9) -0.0035(7) 0.0027(7) -0.0011(7) C7 0.0133(9) 0.0186(9) 0.0118(9) 0.0006(7) 0.0038(7) 0.0019(7) C8 0.0288(11) 0.0253(11) 0.0156(10) -0.0018(8) 0.0068(8) 0.0060(9) C9 0.0195(10) 0.0253(10) 0.0187(10) 0.0043(8) 0.0052(8) -0.0028(8) C10 0.0179(9) 0.0186(9) 0.0155(9) 0.0000(8) 0.0030(7) 0.0060(8) C11 0.0232(10) 0.0194(10) 0.0167(9) 0.0019(8) -0.0013(8) 0.0048(8) C12 0.0147(10) 0.0315(12) 0.0275(11) 0.0054(9) -0.0004(8) 0.0007(9) C13 0.0139(9) 0.0131(9) 0.0161(9) 0.0018(7) 0.0055(7) 0.0013(7) C14 0.0193(10) 0.0336(12) 0.0195(10) -0.0003(9) 0.0085(8) 0.0041(9) C15 0.0198(10) 0.0187(10) 0.0388(12) -0.0016(9) 0.0138(9) -0.0039(8) C16 0.0118(8) 0.0108(8) 0.0136(9) 0.0023(7) 0.0024(7) 0.0008(7) C17 0.0191(9) 0.0117(9) 0.0141(9) -0.0012(7) 0.0037(7) 0.0012(7) C18 0.0191(9) 0.0124(9) 0.0133(9) -0.0008(7) 0.0042(7) 0.0001(7) C19 0.0112(9) 0.0165(9) 0.0185(9) -0.0030(7) 0.0034(7) -0.0001(7) C20 0.0151(9) 0.0207(10) 0.0253(10) 0.0003(8) 0.0009(8) 0.0007(8) C21 0.0188(10) 0.0220(10) 0.0275(11) 0.0019(9) 0.0066(8) -0.0051(8) C22 0.0218(10) 0.0220(10) 0.0245(11) -0.0104(9) 0.0003(8) -0.0009(8) C23 0.0229(10) 0.0177(10) 0.0214(10) -0.0020(8) 0.0069(8) 0.0045(8) C24 0.0110(9) 0.0149(9) 0.0170(9) 0.0009(7) 0.0011(7) 0.0000(7) C25 0.0202(10) 0.0336(12) 0.0244(11) 0.0055(9) 0.0046(8) -0.0088(9) C26 0.0169(10) 0.0335(13) 0.0452(14) 0.0206(11) -0.0075(10) -0.0043(9) 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 I1 I Uani 0.39051(2) 0.70900(2) 0.09746(2) 1.000 0.0177(1) d . . . I2 I Uani 0.12581(2) 0.53487(2) 0.11222(2) 1.000 0.0186(1) d . . . Al1 Al Uani 0.34085(5) 0.59970(3) 0.19337(3) 1.000 0.0116(2) d . . . N1 N Uani 0.43118(15) 0.70941(9) 0.33448(9) 1.000 0.0130(4) d . . . N2 N Uani 0.21388(15) 0.70660(8) 0.30683(9) 1.000 0.0124(4) d . . . C1 C Uani 0.47543(18) 0.51751(10) 0.23678(10) 1.000 0.0116(5) d . . . C2 C Uani 0.59611(18) 0.50118(10) 0.21053(10) 1.000 0.0126(5) d . . . C3 C Uani 0.69656(18) 0.45544(11) 0.25740(11) 1.000 0.0145(5) d . . . C4 C Uani 0.68246(18) 0.42271(10) 0.33000(11) 1.000 0.0137(5) d . . . C5 C Uani 0.55980(18) 0.43329(10) 0.35277(11) 1.000 0.0137(5) d . . . C6 C Uani 0.45677(18) 0.47901(10) 0.30719(11) 1.000 0.0125(5) d . . . C7 C Uani 0.61838(18) 0.53117(11) 0.13016(11) 1.000 0.0144(5) d . . . C8 C Uani 0.6504(2) 0.46470(12) 0.07681(12) 1.000 0.0229(6) d . . . C9 C Uani 0.7278(2) 0.59390(12) 0.14081(12) 1.000 0.0210(6) d . . . C10 C Uani 0.80010(19) 0.37743(11) 0.38009(11) 1.000 0.0174(5) d . . . C11 C Uani 0.7646(2) 0.32597(12) 0.44562(12) 1.000 0.0206(6) d . . . C12 C Uani 0.9139(2) 0.43399(13) 0.41664(13) 1.000 0.0253(6) d . . . C13 C Uani 0.32135(18) 0.48155(11) 0.33250(11) 1.000 0.0140(5) d . . . C14 C Uani 0.3316(2) 0.50690(13) 0.41954(12) 1.000 0.0235(6) d . . . C15 C Uani 0.2489(2) 0.40256(12) 0.31631(14) 1.000 0.0247(6) d . . . C16 C Uani 0.32394(18) 0.67391(10) 0.28647(10) 1.000 0.0121(5) d . . . C17 C Uani 0.38849(19) 0.76466(11) 0.38396(11) 1.000 0.0149(5) d . . . C18 C Uani 0.25178(19) 0.76387(11) 0.36562(11) 1.000 0.0148(5) d . . . C19 C Uani 0.57313(18) 0.69283(11) 0.32964(11) 1.000 0.0154(5) d . . . C20 C Uani 0.6476(2) 0.64724(12) 0.40217(12) 1.000 0.0209(6) d . . . C21 C Uani 0.6464(2) 0.76755(12) 0.31376(13) 1.000 0.0225(6) d . . . C22 C Uani 0.4787(2) 0.81379(12) 0.44555(12) 1.000 0.0234(6) d . . . C23 C Uani 0.1573(2) 0.81817(12) 0.39559(12) 1.000 0.0203(6) d . . . C24 C Uani 0.07491(18) 0.67959(11) 0.27245(11) 1.000 0.0146(5) d . . . C25 C Uani 0.0066(2) 0.64661(13) 0.33634(13) 1.000 0.0261(6) d . . . C26 C Uani -0.0066(2) 0.74246(14) 0.22137(15) 1.000 0.0339(7) d . . . H3 H Uiso 0.77750 0.44630 0.23911 1.000 0.0170 c RU . . H5 H Uiso 0.54544 0.40892 0.40042 1.000 0.0160 c RU . . H7 H Uiso 0.53237 0.55611 0.10179 1.000 0.0170 c RU . . H8A H Uiso 0.57895 0.42510 0.07038 1.000 0.0340 c RU . . H8B H Uiso 0.73671 0.44065 0.10177 1.000 0.0340 c RU . . H8C H Uiso 0.65608 0.48576 0.02412 1.000 0.0340 c RU . . H9A H Uiso 0.73505 0.61446 0.08817 1.000 0.0310 c RU . . H9B H Uiso 0.81425 0.57090 0.16722 1.000 0.0310 c RU . . H9C H Uiso 0.70456 0.63665 0.17388 1.000 0.0310 c RU . . H10 H Uiso 0.83603 0.34210 0.34264 1.000 0.0210 c RU . . H11A H Uiso 0.69025 0.29087 0.42222 1.000 0.0310 c RU . . H11B H Uiso 0.73721 0.35912 0.48640 1.000 0.0310 c RU . . H11C H Uiso 0.84338 0.29476 0.47044 1.000 0.0310 c RU . . H12A H Uiso 0.94220 0.46356 0.37369 1.000 0.0380 c RU . . H12B H Uiso 0.99051 0.40412 0.44667 1.000 0.0380 c RU . . H12C H Uiso 0.88159 0.47046 0.45291 1.000 0.0380 c RU . . H13 H Uiso 0.26453 0.52138 0.29788 1.000 0.0170 c RU . . H14A H Uiso 0.37296 0.55901 0.42761 1.000 0.0350 c RU . . H14B H Uiso 0.38719 0.46921 0.45537 1.000 0.0350 c RU . . H14C H Uiso 0.24125 0.50875 0.43148 1.000 0.0350 c RU . . H15A H Uiso 0.24105 0.38827 0.25983 1.000 0.0370 c RU . . H15B H Uiso 0.15873 0.40666 0.32823 1.000 0.0370 c RU . . H15C H Uiso 0.30055 0.36220 0.35050 1.000 0.0370 c RU . . H19 H Uiso 0.56954 0.65813 0.28194 1.000 0.0180 c RU . . H20A H Uiso 0.59628 0.59999 0.40922 1.000 0.0310 c RU . . H20B H Uiso 0.65751 0.68015 0.45019 1.000 0.0310 c RU . . H20C H Uiso 0.73688 0.63222 0.39385 1.000 0.0310 c RU . . H21A H Uiso 0.72449 0.75378 0.29107 1.000 0.0340 c RU . . H21B H Uiso 0.67672 0.79603 0.36424 1.000 0.0340 c RU . . H21C H Uiso 0.58494 0.80078 0.27579 1.000 0.0340 c RU . . H22A H Uiso 0.51688 0.85647 0.41887 1.000 0.0350 c RU . . H22B H Uiso 0.55169 0.78122 0.47550 1.000 0.0350 c RU . . H22C H Uiso 0.42644 0.83584 0.48261 1.000 0.0350 c RU . . H23A H Uiso 0.11221 0.85198 0.35163 1.000 0.0300 c RU . . H23B H Uiso 0.20818 0.85062 0.43898 1.000 0.0300 c RU . . H23C H Uiso 0.08980 0.78746 0.41577 1.000 0.0300 c RU . . H24 H Uiso 0.08349 0.63517 0.23554 1.000 0.0170 c RU . . H25A H Uiso -0.07669 0.61980 0.31067 1.000 0.0390 c RU . . H25B H Uiso -0.01476 0.68944 0.36995 1.000 0.0390 c RU . . H25C H Uiso 0.06711 0.60925 0.36970 1.000 0.0390 c RU . . H26A H Uiso 0.04184 0.76027 0.18054 1.000 0.0510 c RU . . H26B H Uiso -0.02006 0.78683 0.25539 1.000 0.0510 c RU . . H26C H Uiso -0.09431 0.72099 0.19511 1.000 0.0510 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' I I -0.4742 1.8119 ' 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 I1 Al1 I2 102.93(2) . . . yes I1 Al1 C1 122.13(6) . . . yes I1 Al1 C16 95.85(5) . . . yes I2 Al1 C1 109.65(6) . . . yes I2 Al1 C16 118.62(6) . . . yes C1 Al1 C16 107.86(7) . . . yes C16 N1 C17 110.79(15) . . . yes C16 N1 C19 123.01(15) . . . yes C17 N1 C19 126.12(15) . . . yes C16 N2 C18 110.69(15) . . . yes C16 N2 C24 122.47(14) . . . yes C18 N2 C24 126.76(15) . . . yes Al1 C1 C2 126.36(13) . . . yes Al1 C1 C6 116.09(13) . . . yes C2 C1 C6 117.01(16) . . . no C1 C2 C3 120.37(16) . . . no C1 C2 C7 121.23(15) . . . no C3 C2 C7 118.39(16) . . . no C2 C3 C4 122.36(17) . . . no C3 C4 C5 117.39(17) . . . no C3 C4 C10 119.17(16) . . . no C5 C4 C10 123.44(16) . . . no C4 C5 C6 121.66(17) . . . no C1 C6 C5 120.80(17) . . . no C1 C6 C13 120.98(16) . . . no C5 C6 C13 118.10(16) . . . no C2 C7 C8 112.06(15) . . . no C2 C7 C9 111.68(15) . . . no C8 C7 C9 110.55(16) . . . no C4 C10 C11 115.20(16) . . . no C4 C10 C12 110.13(16) . . . no C11 C10 C12 109.75(16) . . . no C6 C13 C14 113.58(16) . . . no C6 C13 C15 110.55(15) . . . no C14 C13 C15 110.90(17) . . . no Al1 C16 N1 123.45(13) . . . yes Al1 C16 N2 130.79(13) . . . yes N1 C16 N2 105.14(15) . . . yes N1 C17 C18 106.61(16) . . . yes N1 C17 C22 125.56(17) . . . yes C18 C17 C22 127.83(18) . . . no N2 C18 C17 106.74(16) . . . yes N2 C18 C23 125.31(17) . . . yes C17 C18 C23 127.71(17) . . . no N1 C19 C20 112.02(15) . . . yes N1 C19 C21 111.34(15) . . . yes C20 C19 C21 113.12(16) . . . no N2 C24 C25 111.77(15) . . . yes N2 C24 C26 111.58(16) . . . yes C25 C24 C26 113.54(17) . . . no C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C4 C5 H5 119.00 . . . no C6 C5 H5 119.00 . . . no C2 C7 H7 107.00 . . . no C8 C7 H7 107.00 . . . no C9 C7 H7 107.00 . . . no C7 C8 H8A 109.00 . . . no C7 C8 H8B 109.00 . . . no C7 C8 H8C 109.00 . . . no H8A C8 H8B 109.00 . . . no H8A C8 H8C 109.00 . . . no H8B C8 H8C 109.00 . . . no C7 C9 H9A 109.00 . . . no C7 C9 H9B 109.00 . . . no C7 C9 H9C 110.00 . . . no H9A C9 H9B 109.00 . . . no H9A C9 H9C 109.00 . . . no H9B C9 H9C 109.00 . . . no C4 C10 H10 107.00 . . . no C11 C10 H10 107.00 . . . no C12 C10 H10 107.00 . . . no C10 C11 H11A 109.00 . . . no C10 C11 H11B 109.00 . . . no C10 C11 H11C 109.00 . . . no H11A C11 H11B 109.00 . . . no H11A C11 H11C 109.00 . . . no H11B C11 H11C 109.00 . . . no C10 C12 H12A 109.00 . . . no C10 C12 H12B 109.00 . . . no C10 C12 H12C 109.00 . . . no H12A C12 H12B 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 109.00 . . . no H14A C14 H14C 109.00 . . . no H14B C14 H14C 109.00 . . . no C13 C15 H15A 109.00 . . . no C13 C15 H15B 109.00 . . . no C13 C15 H15C 109.00 . . . no H15A C15 H15B 109.00 . . . no H15A C15 H15C 109.00 . . . no H15B C15 H15C 109.00 . . . no 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 109.00 . . . no H20A C20 H20B 109.00 . . . no H20A C20 H20C 109.00 . . . no H20B C20 H20C 109.00 . . . no C19 C21 H21A 109.00 . . . no C19 C21 H21B 109.00 . . . no C19 C21 H21C 109.00 . . . no H21A C21 H21B 109.00 . . . no H21A C21 H21C 109.00 . . . no H21B C21 H21C 109.00 . . . no C17 C22 H22A 109.00 . . . no C17 C22 H22B 109.00 . . . no C17 C22 H22C 109.00 . . . no H22A C22 H22B 110.00 . . . no H22A C22 H22C 109.00 . . . no H22B C22 H22C 109.00 . . . no C18 C23 H23A 109.00 . . . no C18 C23 H23B 109.00 . . . no C18 C23 H23C 109.00 . . . no H23A C23 H23B 109.00 . . . no H23A C23 H23C 110.00 . . . no H23B C23 H23C 109.00 . . . no N2 C24 H24 106.00 . . . no C25 C24 H24 106.00 . . . no C26 C24 H24 106.00 . . . no C24 C25 H25A 109.00 . . . no C24 C25 H25B 109.00 . . . no C24 C25 H25C 109.00 . . . no H25A C25 H25B 109.00 . . . no H25A C25 H25C 109.00 . . . no H25B C25 H25C 109.00 . . . no C24 C26 H26A 109.00 . . . no C24 C26 H26B 109.00 . . . no C24 C26 H26C 109.00 . . . no H26A C26 H26B 109.00 . . . no H26A C26 H26C 109.00 . . . no H26B C26 H26C 109.00 . . . no 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 I1 Al1 2.5968(9) . . yes I2 Al1 2.5762(8) . . yes Al1 C1 1.9887(19) . . yes Al1 C16 2.0645(18) . . yes N1 C16 1.360(2) . . yes N1 C17 1.392(2) . . yes N1 C19 1.487(2) . . yes N2 C16 1.356(2) . . yes N2 C18 1.395(2) . . yes N2 C24 1.483(2) . . yes C1 C2 1.416(3) . . no C1 C6 1.415(3) . . no C2 C3 1.395(3) . . no C2 C7 1.523(3) . . no C3 C4 1.392(3) . . no C4 C5 1.390(3) . . no C4 C10 1.525(3) . . no C5 C6 1.402(3) . . no C6 C13 1.524(3) . . no C7 C8 1.530(3) . . no C7 C9 1.525(3) . . no C10 C11 1.522(3) . . no C10 C12 1.534(3) . . no C13 C14 1.528(3) . . no C13 C15 1.532(3) . . no C17 C18 1.357(3) . . no C17 C22 1.497(3) . . no C18 C23 1.497(3) . . no C19 C20 1.521(3) . . no C19 C21 1.528(3) . . no C24 C25 1.516(3) . . no C24 C26 1.514(3) . . no C3 H3 0.9500 . . no C5 H5 0.9500 . . no C7 H7 1.0000 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10 1.0000 . . no C11 H11A 0.9800 . . no C11 H11B 0.9800 . . no C11 H11C 0.9800 . . no C12 H12A 0.9800 . . no C12 H12B 0.9800 . . no C12 H12C 0.9800 . . no C13 H13 1.0000 . . no C14 H14A 0.9800 . . no C14 H14B 0.9800 . . no C14 H14C 0.9800 . . no C15 H15A 0.9800 . . no C15 H15B 0.9800 . . no C15 H15C 0.9800 . . no C19 H19 1.0000 . . no C20 H20A 0.9800 . . no C20 H20B 0.9800 . . no C20 H20C 0.9800 . . no C21 H21A 0.9800 . . no C21 H21B 0.9800 . . no C21 H21C 0.9800 . . no C22 H22A 0.9800 . . no C22 H22B 0.9800 . . no C22 H22C 0.9800 . . no C23 H23A 0.9800 . . no C23 H23B 0.9800 . . no C23 H23C 0.9800 . . no C24 H24 1.0000 . . no C25 H25A 0.9800 . . no C25 H25B 0.9800 . . no C25 H25C 0.9800 . . no C26 H26A 0.9800 . . no C26 H26B 0.9800 . . no C26 H26C 0.9800 . . no 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 C7 H7 I1 1.0000 2.9700 3.783(2) 139.00 . yes C24 H24 I2 1.0000 2.8100 3.795(2) 168.00 . 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 I1 Al1 C1 C2 -12.04(18) . . . . no I1 Al1 C1 C6 159.19(11) . . . . no I2 Al1 C1 C2 108.28(15) . . . . no I2 Al1 C1 C6 -80.50(13) . . . . no C16 Al1 C1 C2 -121.23(15) . . . . no C16 Al1 C1 C6 49.99(15) . . . . no I1 Al1 C16 N1 -73.71(14) . . . . no I1 Al1 C16 N2 95.91(16) . . . . no I2 Al1 C16 N1 178.10(12) . . . . no I2 Al1 C16 N2 -12.28(18) . . . . no C1 Al1 C16 N1 52.78(16) . . . . no C1 Al1 C16 N2 -137.60(16) . . . . no C17 N1 C16 Al1 171.19(12) . . . . no C17 N1 C16 N2 -0.69(19) . . . . no C19 N1 C16 Al1 -5.7(2) . . . . no C19 N1 C16 N2 -177.60(15) . . . . no C16 N1 C17 C18 -0.6(2) . . . . no C16 N1 C17 C22 178.77(17) . . . . no C19 N1 C17 C18 176.21(16) . . . . no C19 N1 C17 C22 -4.4(3) . . . . no C16 N1 C19 C20 -109.30(19) . . . . no C16 N1 C19 C21 122.91(18) . . . . no C17 N1 C19 C20 74.3(2) . . . . no C17 N1 C19 C21 -53.5(2) . . . . no C18 N2 C16 Al1 -169.33(13) . . . . no C18 N2 C16 N1 1.70(19) . . . . no C24 N2 C16 Al1 13.8(2) . . . . no C24 N2 C16 N1 -175.21(15) . . . . no C16 N2 C18 C17 -2.1(2) . . . . no C16 N2 C18 C23 172.66(17) . . . . no C24 N2 C18 C17 174.64(16) . . . . no C24 N2 C18 C23 -10.6(3) . . . . no C16 N2 C24 C25 117.05(18) . . . . no C16 N2 C24 C26 -114.61(19) . . . . no C18 N2 C24 C25 -59.3(2) . . . . no C18 N2 C24 C26 69.0(2) . . . . no Al1 C1 C2 C3 164.77(14) . . . . no Al1 C1 C2 C7 -16.7(2) . . . . no C6 C1 C2 C3 -6.4(3) . . . . no C6 C1 C2 C7 172.18(16) . . . . no Al1 C1 C6 C5 -165.74(14) . . . . no Al1 C1 C6 C13 18.4(2) . . . . no C2 C1 C6 C5 6.3(3) . . . . no C2 C1 C6 C13 -169.53(16) . . . . no C1 C2 C3 C4 1.4(3) . . . . no C7 C2 C3 C4 -177.16(17) . . . . no C1 C2 C7 C8 -124.03(18) . . . . no C1 C2 C7 C9 111.31(19) . . . . no C3 C2 C7 C8 54.6(2) . . . . no C3 C2 C7 C9 -70.1(2) . . . . no C2 C3 C4 C5 3.7(3) . . . . no C2 C3 C4 C10 -176.44(17) . . . . no C3 C4 C5 C6 -3.8(3) . . . . no C10 C4 C5 C6 176.39(17) . . . . no C3 C4 C10 C11 -164.24(17) . . . . no C3 C4 C10 C12 71.0(2) . . . . no C5 C4 C10 C11 15.6(3) . . . . no C5 C4 C10 C12 -109.2(2) . . . . no C4 C5 C6 C1 -1.3(3) . . . . no C4 C5 C6 C13 174.68(16) . . . . no C1 C6 C13 C14 -128.80(18) . . . . no C1 C6 C13 C15 105.80(19) . . . . no C5 C6 C13 C14 55.2(2) . . . . no C5 C6 C13 C15 -70.2(2) . . . . no N1 C17 C18 N2 1.6(2) . . . . no N1 C17 C18 C23 -173.02(18) . . . . no C22 C17 C18 N2 -177.76(18) . . . . no C22 C17 C18 C23 7.7(3) . . . . no