#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:42:57 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306901 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519524.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_4519524 loop_ _publ_author_name 'Kapustin, Eugene A.' 'Lee, Seungkyu' 'Alshammari, Ahmad S.' 'Yaghi, Omar M.' _publ_section_title ; Molecular Retrofitting Adapts a Metal--Organic Framework to Extreme Pressure ; _journal_issue 6 _journal_name_full 'ACS Central Science' _journal_page_first 662 _journal_page_last 667 _journal_paper_doi 10.1021/acscentsci.7b00169 _journal_volume 3 _journal_year 2017 _chemical_absolute_configuration ad _chemical_formula_moiety 'C28 H18 Al2 O10' _chemical_formula_sum 'C28 H18 Al2 O10' _chemical_formula_weight 568.38 _chemical_name_common 'MOF-520_10-4 GPa' _space_group_crystal_system tetragonal _space_group_IT_number 94 _space_group_name_Hall 'P 4n 2n' _space_group_name_H-M_alt 'P 42 21 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.920(3) _cell_length_b 18.920(3) _cell_length_c 37.190(7) _cell_measurement_reflns_used 2476 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 13.43 _cell_measurement_theta_min 2.27 _cell_volume 13313(4) _computing_cell_refinement 'SAINT V8.34A Bruker-AXS, Madison WI' _computing_data_collection 'Bruker APEX2 Bruker-AXS, Madison WI' _computing_data_reduction 'SAINT V8.34A Bruker-AXS, Madison WI' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.436 _diffrn_measured_fraction_theta_max 0.849 _diffrn_measurement_device_type 'Perkin Elmer CMOS' _diffrn_measurement_method '\w 80 degrees scan' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.49594 _diffrn_reflns_av_R_equivalents 0.1343 _diffrn_reflns_av_unetI/netI 0.1762 _diffrn_reflns_Laue_measured_fraction_full 0.436 _diffrn_reflns_Laue_measured_fraction_max 0.849 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 13052 _diffrn_reflns_point_group_measured_fraction_full 0.424 _diffrn_reflns_point_group_measured_fraction_max 0.851 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 13.660 _diffrn_reflns_theta_min 1.062 _diffrn_source ; Advanced Light Source, station 12.2.2 ; _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.029 _exptl_absorpt_correction_T_max 0.7437 _exptl_absorpt_correction_T_min 0.4612 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1346 before and 0.0833 after correction. The Ratio of minimum to maximum transmission is 0.6201. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.567 _exptl_crystal_description block _exptl_crystal_F_000 2336 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.075 _refine_diff_density_min -0.099 _refine_diff_density_rms 0.013 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack 0.70(13) _refine_ls_extinction_coef 0.0018(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.669 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 363 _refine_ls_number_reflns 5124 _refine_ls_number_restraints 324 _refine_ls_restrained_S_all 0.672 _refine_ls_R_factor_all 0.0962 _refine_ls_R_factor_gt 0.0407 _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^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0737 _refine_ls_wR_factor_ref 0.0918 _reflns_Friedel_coverage 0.730 _reflns_Friedel_fraction_full 0.410 _reflns_Friedel_fraction_max 0.853 _reflns_number_gt 2572 _reflns_number_total 5124 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_002.cif _cod_data_source_block MOF520_after_closing_the_DAC _cod_original_cell_volume 13313(5) _cod_database_code 4519524 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.7437 _shelx_estimated_absorpt_t_min 0.4612 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 0.0001 GPa was measured via ruby method. The sample was collected by rotating 80 degrees. The data sets were merged in XPREP to produce the final data set. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2 3. Rigid body (RIGU) restrains C5, Al1, O1, O10, Al2, O2, O3, Al3, C1, O4, C2, C7, C3, H7, C6, H3, C4, H6, H4, C8, C9, C13, C10, H9, H13, C12, C14, C11, C21, C19, C15, H11, C26, C22, C18, H19, C16, H15, H26, C25, C23, H22, C17, H18, H16, H25, C24, H23, C20, O5, C27, O6, O8, O7, Al1, O1, Al1, O10, Al2, O1, O1, O10, Al2, O2, Al2, O3, Al2, Al3, O2, O2, O3, C1, Al3, O4, O4, C1, C2, C1, C7, C2, C3, C2, C7, H7, C7, C6, C3, H3, C4, C3, C6, C5, C6, H6, C5, C4, C4, H4, C8, C5, C8, C13, C9, C8, C9, C10, C9, H9, C13, H13, C13, C12, C14, C10, C11, C10, C21, C12, C12, C11, C19, C14, C15, C14, C11, H11, C26, C21, C22, C21, C19, C18, C19, H19, C16, C15, C15, H15, C26, H26, C26, C25, C23, C22, C22, H22, C18, C17, C18, H18, C17, C16, C16, H16, C25, H25, C25, C24, C23, H23, C24, C23, C20, C17, C27, C24, O5, C20, O6, C20, O8, C27, O7, C27 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C0AA, O0AA, O10 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4.a Aromatic/amide H refined with riding coordinates: C26(H26), C23(H23), C25(H25), C22(H22), C7(H7), C16(H16), C18(H18), C3(H3), C4(H4), C6(H6), C13(H13), C19(H19), C15(H15), C11(H11), C9(H9), C0AA(H0AA) ; _shelx_res_file ; TITL P1_25keV_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 18.92 18.92 37.19 90 90 90 ZERR 8 0.00268 0.00268 0.00744 0 0 0 LATT -1 SYMM 0.5-Y,0.5+X,0.5+Z SYMM -X,-Y,+Z SYMM 0.5+Y,0.5-X,0.5+Z SYMM 0.5+X,0.5-Y,0.5-Z SYMM 0.5-X,0.5+Y,0.5-Z SYMM +Y,+X,-Z SYMM -Y,-X,-Z SFAC C H O Al DISP Al 0.12 0.11 744.346 DISP C 0.009 0.004 30.879 DISP H -0 0 0.639 DISP O 0.025 0.014 100.516 UNIT 224 144 80 16 RIGU C5 Al1 O1 O10 Al2 O2 O3 Al3 C1 O4 C2 C7 C3 H7 C6 H3 C4 H6 H4 C8 C9 C13 = C10 H9 H13 C12 C14 C11 C21 C19 C15 H11 C26 C22 C18 H19 C16 H15 H26 C25 C23 = H22 C17 H18 H16 H25 C24 H23 C20 O5 C27 O6 O8 O7 AL1 O1 AL1 O10 AL2 O1 O1 O10 = AL2 O2 AL2 O3 AL2 AL3 O2 O2 O3 C1 AL3 O4 O4 C1 C2 C1 C7 C2 C3 C2 C7 H7 C7 C6 = C3 H3 C4 C3 C6 C5 C6 H6 C5 C4 C4 H4 C8 C5 C8 C13 C9 C8 C9 C10 C9 H9 C13 H13 = C13 C12 C14 C10 C11 C10 C21 C12 C12 C11 C19 C14 C15 C14 C11 H11 C26 C21 C22 = C21 C19 C18 C19 H19 C16 C15 C15 H15 C26 H26 C26 C25 C23 C22 C22 H22 C18 C17 = C18 H18 C17 C16 C16 H16 C25 H25 C25 C24 C23 H23 C24 C23 C20 C17 C27 C24 O5 = C20 O6 C20 O8 C27 O7 C27 RIGU C0AA O0AA O10 ISOR 0.01 0.2 C0AA L.S. 24 PLAN 120 TEMP 23 BOND ABIN fmap 2 acta REM REM REM WGHT 0.000000 EXTI 0.001777 FVAR 0.10898 AL1 4 0.660190 0.339810 0.500000 10.50000 0.06891 0.06891 = 0.07080 -0.00898 -0.00898 -0.00161 AL2 4 0.631319 0.409517 0.419120 11.00000 0.07756 0.06185 = 0.09297 -0.00093 -0.00722 0.00964 AL3 4 0.500000 0.500000 0.380613 10.50000 0.06422 0.06143 = 0.05510 0.00000 0.00000 0.00236 O2 3 0.567111 0.483700 0.416362 11.00000 0.06401 0.05115 = 0.06422 -0.00801 0.01040 0.01072 O3 3 0.664104 0.430390 0.370548 11.00000 0.10918 0.07400 = 0.09142 0.00605 0.01625 0.00164 O1 3 0.603160 0.383256 0.462907 11.00000 0.08052 0.07185 = 0.05987 0.00091 -0.01674 0.00642 O4 3 0.567019 0.486077 0.342889 11.00000 0.08429 0.09979 = 0.04990 0.00004 0.00706 -0.00364 C1 1 0.627717 0.464194 0.342174 11.00000 0.09794 0.09045 = 0.08960 -0.00279 0.00708 -0.01351 C26 1 0.808209 0.661743 0.152210 11.00000 0.13510 0.08058 = 0.12872 0.01747 -0.00499 0.00359 AFIX 43 H26 2 0.804689 0.671116 0.176692 11.00000 -1.20000 AFIX 0 C23 1 0.809627 0.646156 0.070550 11.00000 0.15268 0.09368 = 0.12043 -0.00462 0.01394 -0.01012 AFIX 43 H23 2 0.813552 0.639119 0.045881 11.00000 -1.20000 AFIX 0 C20 1 1.011923 0.154014 0.113860 11.00000 0.10906 0.06158 = 0.06678 -0.00798 0.01271 0.01729 C25 1 0.806154 0.718768 0.121394 11.00000 0.11816 0.07597 = 0.11315 0.00188 0.01610 0.03062 AFIX 43 H25 2 0.811110 0.764763 0.129845 11.00000 -1.20000 AFIX 0 C22 1 0.813270 0.585216 0.099550 11.00000 0.17246 0.09758 = 0.13447 0.00057 -0.00182 -0.00476 AFIX 43 H22 2 0.813780 0.538672 0.091514 11.00000 -1.20000 AFIX 0 C24 1 0.799220 0.715452 0.087667 11.00000 0.09602 0.08803 = 0.11764 0.00666 0.01079 -0.01963 C27 1 0.800439 0.774157 0.066372 11.00000 0.04835 0.09550 = 0.11056 0.00309 -0.00026 -0.01338 C17 1 0.971777 0.224274 0.129116 11.00000 0.13289 0.06776 = 0.06991 -0.01466 0.01253 0.01415 C7 1 0.644122 0.498051 0.281563 11.00000 0.09936 0.07519 = 0.07821 0.00228 0.02064 0.02335 AFIX 43 H7 2 0.600879 0.521043 0.283691 11.00000 -1.20000 AFIX 0 C21 1 0.815830 0.597652 0.137529 11.00000 0.09471 0.09838 = 0.13688 0.01627 0.01684 -0.00497 C5 1 0.748519 0.461230 0.246804 11.00000 0.09846 0.08929 = 0.10733 0.02018 0.02514 0.02039 C16 1 0.904419 0.211291 0.146162 11.00000 0.13438 0.09862 = 0.08904 0.00751 0.02482 0.02258 AFIX 43 H16 2 0.883406 0.167011 0.148058 11.00000 -1.20000 AFIX 0 C8 1 0.789620 0.469539 0.211786 11.00000 0.09746 0.08558 = 0.10202 0.00976 0.01375 0.00445 C2 1 0.671722 0.460888 0.309468 11.00000 0.08874 0.07099 = 0.07621 -0.00058 0.01108 -0.00197 C18 1 1.004512 0.288385 0.125236 11.00000 0.09892 0.07696 = 0.07804 0.00952 0.01209 0.01573 AFIX 43 H18 2 1.048917 0.291731 0.114648 11.00000 -1.20000 AFIX 0 C3 1 0.737864 0.425529 0.304793 11.00000 0.10891 0.07968 = 0.10794 0.03292 0.03199 0.02122 AFIX 43 H3 2 0.755290 0.399511 0.324068 11.00000 -1.20000 AFIX 0 C4 1 0.773785 0.427078 0.276774 11.00000 0.11005 0.09991 = 0.09806 0.01660 0.02494 0.01357 AFIX 43 H4 2 0.817742 0.405116 0.276118 11.00000 -1.20000 AFIX 0 C14 1 0.906066 0.344201 0.155440 11.00000 0.10970 0.08463 = 0.13597 -0.00150 0.03471 0.01974 C6 1 0.685073 0.500841 0.247585 11.00000 0.11081 0.14439 = 0.08603 0.03430 0.02062 0.04149 AFIX 43 H6 2 0.669923 0.527124 0.227909 11.00000 -1.20000 AFIX 0 C13 1 0.788682 0.530184 0.185145 11.00000 0.07259 0.08624 = 0.11231 0.01166 0.01393 0.01179 AFIX 43 H13 2 0.758447 0.567940 0.189594 11.00000 -1.20000 AFIX 0 C19 1 0.967136 0.352518 0.138412 11.00000 0.09761 0.07826 = 0.07537 -0.00907 -0.00328 0.01310 AFIX 43 H19 2 0.986090 0.397314 0.134807 11.00000 -1.20000 AFIX 0 C10 1 0.873461 0.410440 0.170071 11.00000 0.09751 0.08963 = 0.10113 -0.00595 0.00277 -0.00680 C15 1 0.871267 0.281293 0.161050 11.00000 0.10123 0.10820 = 0.10805 -0.00315 -0.00556 0.02462 AFIX 43 H15 2 0.828656 0.280348 0.173507 11.00000 -1.20000 AFIX 0 C12 1 0.827193 0.532304 0.156870 11.00000 0.08575 0.09036 = 0.11235 0.00150 0.00575 -0.00708 C11 1 0.863932 0.471329 0.146956 11.00000 0.12418 0.09088 = 0.10735 0.00735 0.04052 0.00653 AFIX 43 H11 2 0.883543 0.469704 0.124041 11.00000 -1.20000 AFIX 0 C9 1 0.829861 0.407675 0.201321 11.00000 0.09402 0.06781 = 0.09769 0.00675 0.00883 -0.00374 AFIX 43 H9 2 0.827265 0.366468 0.214891 11.00000 -1.20000 AFIX 0 O8 3 0.800662 0.838613 0.085426 11.00000 0.06566 0.06314 = 0.10017 0.01936 0.00747 -0.01203 O10 3 0.735606 0.407839 0.490096 11.00000 0.07248 0.07093 = 0.10858 -0.00525 -0.00295 -0.01418 O5 3 1.066518 0.159471 0.100671 11.00000 0.09505 0.06030 = 0.08779 -0.02425 0.01646 0.01053 O6 3 0.972987 0.097461 0.122217 11.00000 0.09730 0.05106 = 0.06195 -0.01029 -0.00475 0.00981 O7 3 0.802208 0.773743 0.036428 11.00000 0.09292 0.05703 = 0.10352 0.00596 0.00736 -0.01046 O0AA 3 0.700775 0.473359 0.433889 11.00000 0.08152 0.08504 = 0.11311 -0.00184 -0.01934 -0.01159 C0AA 1 0.731099 0.466446 0.457956 11.00000 0.17514 0.16703 = 0.14686 0.01322 -0.02939 -0.01564 AFIX 43 H0AA 2 0.763002 0.503212 0.461430 11.00000 -1.20000 AFIX 0 HKLF 4 REM P1_25keV_0m in P42212 #94 REM R1 = 0.0407 for 2572 Fo > 4sig(Fo) and 0.0962 for all 5124 data REM 363 parameters refined using 324 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.075, deepest hole -0.099, 1-sigma level 0.013 Q1 1 0.5000 0.5000 0.3940 10.50000 0.05 0.07 Q2 1 0.6190 0.4846 0.4272 11.00000 0.05 0.07 Q3 1 0.4933 0.4623 0.3788 11.00000 0.05 0.07 Q4 1 1.0990 0.2776 0.1305 11.00000 0.05 0.06 Q5 1 0.6166 0.4032 0.4772 11.00000 0.05 0.06 Q6 1 0.5394 0.4725 0.4381 11.00000 0.05 0.06 Q7 1 0.5402 0.4197 0.4651 11.00000 0.05 0.06 Q8 1 0.9812 0.1000 0.1359 11.00000 0.05 0.06 Q9 1 0.5432 0.4273 0.4173 11.00000 0.05 0.05 Q10 1 0.6212 0.5624 0.4142 11.00000 0.05 0.05 Q11 1 0.6225 0.3920 0.4066 11.00000 0.05 0.05 Q12 1 0.5000 0.5000 0.4517 10.50000 0.05 0.05 Q13 1 0.5243 0.3671 0.4449 11.00000 0.05 0.05 Q14 1 0.9001 0.2439 0.1564 11.00000 0.05 0.05 Q15 1 1.0221 0.0861 0.1230 11.00000 0.05 0.05 Q16 1 0.7360 0.5774 0.1019 11.00000 0.05 0.05 Q17 1 0.8503 0.8392 0.1124 11.00000 0.05 0.05 Q18 1 1.0791 0.1872 0.0810 11.00000 0.05 0.05 Q19 1 0.7537 0.3865 0.4745 11.00000 0.05 0.05 Q20 1 0.7187 0.8337 0.0484 11.00000 0.05 0.05 Q21 1 0.6310 0.3663 0.3286 11.00000 0.05 0.05 Q22 1 0.6825 0.4660 0.5123 11.00000 0.05 0.05 Q23 1 0.9141 0.6824 0.1697 11.00000 0.05 0.05 Q24 1 0.8538 0.7150 0.1535 11.00000 0.05 0.05 Q25 1 0.6399 0.4119 0.3543 11.00000 0.05 0.05 Q26 1 0.9005 0.0966 0.1632 11.00000 0.05 0.05 Q27 1 0.6012 0.3482 0.4599 11.00000 0.05 0.04 Q28 1 0.6306 0.3604 0.4453 11.00000 0.05 0.04 Q29 1 1.1002 0.3291 0.0843 11.00000 0.05 0.04 Q30 1 0.5000 0.5000 0.3159 10.50000 0.05 0.04 Q31 1 0.8179 0.8256 0.0685 11.00000 0.05 0.04 Q32 1 0.8159 0.6006 0.0770 11.00000 0.05 0.04 Q33 1 0.9641 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0.8827 2.7115 14 9 11 -4.1488 -2.2237 14 9 12 -2.0961 0.8839 14 9 13 3.0448 -1.8397 14 10 0 -11.3635 0.0000 14 10 1 0.4285 1.3207 14 10 2 5.1923 -4.2986 14 10 3 -2.8668 -2.6600 14 10 4 -4.8141 -4.8245 14 10 5 7.7432 -3.4934 14 10 6 1.9836 3.1624 14 10 7 -2.5018 -2.9632 14 10 8 -8.1046 -9.3036 14 10 9 0.3414 1.2642 14 10 10 -3.3053 -0.6592 14 11 0 2.5570 -0.0000 14 11 1 2.4553 6.8982 14 11 2 -3.5091 -3.5595 14 11 4 1.3867 -5.7204 14 11 5 2.4382 1.9987 15 0 4 0.0000 25.8955 15 0 5 2.5994 -0.0000 15 0 6 0.0000 0.7656 15 0 7 10.8195 -0.0000 15 0 8 0.0000 8.2885 15 0 9 -0.8938 -0.0000 15 0 10 -0.0000 -10.9281 15 0 11 -0.6772 -0.0000 15 0 12 -0.0000 -4.9666 15 0 13 1.4362 0.0000 15 0 14 -0.0000 -1.1506 15 0 15 7.7302 0.0000 15 0 16 0.0000 0.7323 15 0 17 0.4059 0.0000 15 0 18 -0.0000 -8.1460 15 0 19 -0.9696 -0.0000 15 1 4 -4.5778 8.4080 15 1 5 -6.0713 4.4822 15 1 6 -0.9062 -6.7844 15 1 7 0.2056 1.4305 15 1 8 -1.5944 0.2254 15 1 9 -2.8897 2.4133 15 1 10 4.4003 -4.8163 15 1 11 4.1414 5.9245 15 1 12 -0.9763 0.0186 15 1 13 -2.2332 0.7263 15 1 14 3.2272 -1.8167 15 1 15 5.2775 3.0776 15 1 17 0.9550 3.6128 15 1 18 -2.4413 0.3880 15 1 19 2.3228 2.7544 15 2 4 -0.7612 -6.3079 15 2 5 12.2594 8.0582 15 2 6 8.2444 11.6576 15 2 7 1.9719 -5.4506 15 2 8 4.3178 2.6906 15 2 9 3.9625 -0.2458 15 2 10 -1.8286 -2.0909 15 2 11 -5.5128 -6.0031 15 2 12 -5.2616 -1.1478 15 2 13 -0.4937 -8.2430 15 2 14 -0.7095 -7.5936 15 2 15 -7.2156 -4.2332 15 2 16 0.8712 -1.9775 15 2 17 6.3629 -0.0536 15 2 18 -9.6853 0.6510 15 2 19 5.2838 2.3647 15 3 0 -0.8948 -0.0000 15 3 2 -5.2115 0.3498 15 3 4 6.2157 -3.7335 15 3 5 3.2889 -10.4424 15 3 6 7.1165 -2.2442 15 3 7 -9.0390 -7.0905 15 3 8 10.1987 -2.0787 15 3 9 -4.9528 3.3379 15 3 10 -3.1051 6.7377 15 3 11 1.3133 6.4349 15 3 12 -2.4770 -2.4181 15 3 13 -1.3500 5.1673 15 3 14 -9.2750 4.7492 15 3 15 0.6696 0.0827 15 3 16 3.1570 1.2750 15 3 17 -1.8698 -5.8996 15 3 18 -8.6523 1.4675 15 4 0 10.0815 -0.0000 15 4 1 -2.9064 -2.1668 15 4 4 -1.5149 -2.7849 15 4 5 -6.7253 -9.2834 15 4 6 1.1470 8.1604 15 4 7 -3.2969 7.3041 15 4 8 5.5393 5.1897 15 4 9 -7.0509 0.8106 15 4 10 8.7179 -2.3567 15 4 11 -2.5897 1.1506 15 4 12 -0.5905 8.6829 15 4 13 -2.5568 -2.2504 15 4 14 -0.8899 -0.8166 15 4 15 -3.9325 8.0640 15 4 16 -0.9813 7.0327 15 4 17 -2.0880 -1.4426 15 5 0 -4.4592 0.0000 15 5 1 1.1840 6.0790 15 5 5 -3.6763 -0.0483 15 5 6 -6.2648 -1.4524 15 5 7 -4.2253 2.2147 15 5 8 -0.2304 0.2196 15 5 9 -8.7232 -0.6971 15 5 10 1.0341 -1.0644 15 5 11 4.0991 -1.0069 15 5 12 -0.9550 4.9341 15 5 13 7.1373 0.1192 15 5 14 -0.6118 -2.9071 15 5 15 -1.0849 4.3776 15 5 16 3.5927 -2.4582 15 6 0 -4.7752 0.0000 15 6 1 1.8451 -3.2728 15 6 5 -1.1786 -4.7392 15 6 6 7.0686 -2.5599 15 6 7 -2.3326 4.1565 15 6 8 -5.4148 -0.2322 15 6 9 -4.2585 -1.6397 15 6 10 -4.9084 4.8983 15 6 11 3.8644 -7.2406 15 6 12 -1.6600 -6.0104 15 6 13 3.9536 1.9710 15 6 14 -0.9438 0.2445 15 6 15 2.3299 -3.4115 15 7 0 1.3581 -0.0000 15 7 1 5.8467 3.4495 15 7 2 -4.8132 -6.9663 15 7 3 4.5010 -3.0273 15 7 5 -3.9743 4.8083 15 7 6 0.8954 -2.5026 15 7 7 4.6066 3.5489 15 7 8 4.9538 1.0971 15 7 9 -1.8037 -1.0236 15 7 10 -5.4585 -7.2222 15 7 11 9.1473 3.4451 15 7 12 2.2899 -6.2182 15 7 13 -0.8055 0.7328 15 8 0 -6.5310 0.0000 15 8 1 2.1644 -0.1269 15 8 2 2.3438 -6.7570 15 8 3 4.3700 -4.9540 15 8 4 0.8893 1.1291 15 8 5 -3.1133 1.4943 15 8 6 3.4890 3.7940 15 8 7 -3.3621 3.4944 15 8 8 0.2915 5.4757 15 8 9 0.5851 -2.7389 15 8 10 6.2739 0.9255 15 8 11 0.2680 1.3107 15 9 0 -1.8976 -0.0000 15 9 1 -1.4596 3.3923 15 9 2 -3.2959 -3.3163 15 9 3 0.6154 2.4740 15 9 4 -3.8196 0.7137 15 9 5 5.0929 -5.6750 15 9 6 -1.8953 -1.6951 15 9 7 -1.3862 -2.8786 15 9 8 -7.0020 -1.3524 16 0 4 14.0896 -0.0000 16 0 5 -0.0000 -7.7382 16 0 6 -0.5024 0.0000 16 0 7 0.0000 0.5370 16 0 8 1.0093 0.0000 16 0 9 0.0000 12.0454 16 0 10 7.7381 -0.0000 16 0 11 -0.0000 0.1199 16 0 12 -0.3106 0.0000 16 0 13 -0.0000 -3.2174 16 0 14 -3.0546 -0.0000 16 0 15 0.0000 3.2947 16 0 16 6.2714 0.0000 16 1 4 -7.5086 3.0033 16 1 5 -3.9232 12.7676 16 1 6 -5.4220 -5.8377 16 1 7 -5.4260 9.9525 16 1 8 -6.3600 10.5533 16 1 9 -2.5763 0.1729 16 1 10 1.4177 11.6309 16 1 11 -3.6403 -2.9923 16 1 12 -5.1413 5.7558 16 1 13 5.6023 0.2664 16 1 14 5.9731 -1.3302 16 1 15 -1.4662 -6.7598 16 1 16 2.6590 0.6403 16 2 5 -2.8702 -2.6333 16 2 6 -1.1867 2.1864 16 2 7 2.8288 0.4825 16 2 8 -3.3375 7.2704 16 2 9 -4.0717 -8.9900 16 2 10 2.3709 -4.7980 16 2 11 3.1651 3.3009 16 2 12 -2.3681 -0.9239 16 2 13 4.1369 -3.4669 16 2 14 -4.0913 4.1520 16 2 15 2.0624 -3.5573 16 3 5 9.1215 2.5416 16 3 6 3.6624 3.1576 16 3 7 -4.3749 2.9495 16 3 8 2.5751 -1.3682 16 3 9 3.9810 2.3782 16 3 10 1.2902 -5.7104 16 3 11 -4.0245 -0.4106 16 3 12 3.1930 0.4754 16 3 13 3.1737 -1.1796 16 3 14 -0.0702 0.2172 16 3 15 3.8706 0.4749 16 4 0 4.9833 -0.0000 16 4 1 -0.9438 -1.1612 16 4 2 6.0010 1.5373 16 4 5 -2.7061 4.9872 16 4 6 -2.6185 6.4510 16 4 7 -0.0321 -4.5271 16 4 8 3.9407 -3.0196 16 4 9 4.2962 1.0424 16 4 10 5.4260 2.7432 16 4 11 1.0665 -4.4558 16 4 12 -0.8858 -0.7836 16 4 13 5.8130 -2.5329 16 4 14 -6.7476 -2.8125 16 5 0 0.0095 0.0000 16 5 1 2.5512 7.7796 16 5 5 -6.1925 -0.9212 16 5 6 1.1863 -5.0765 16 5 7 1.8288 -7.9066 16 5 8 1.3634 1.8224 16 5 9 3.3640 1.0804 16 5 10 -1.7945 -0.4836 16 5 11 -0.0630 -4.4866 16 5 12 -6.0555 4.5323 16 6 0 -1.1641 0.0000 16 6 1 4.7641 -1.0688 16 6 5 1.8252 -3.2698 16 6 6 3.7977 0.8841 16 6 7 -2.5286 -2.4038 16 6 8 -5.1652 -0.6649 16 6 9 4.2371 -2.3350 16 6 10 1.0133 0.1985 16 6 11 -0.1183 -0.7522 16 7 0 0.9824 -0.0000 16 7 1 -0.1869 2.9542 16 7 6 2.1317 2.5593 16 7 7 -2.1057 0.1762 16 7 8 5.1032 -2.4137 16 8 0 2.3770 -0.0000 16 8 1 7.8201 0.2017 16 8 2 3.8907 4.8709 16 8 3 5.5421 1.1175 16 8 4 -1.5531 4.4026 17 0 5 9.0099 -0.0000 17 0 6 -0.0000 -8.7828 17 0 7 -2.6129 0.0000 17 0 8 -0.0000 -16.1415 17 0 9 -2.2485 0.0000 17 0 10 -0.0000 -3.0998 17 0 11 -6.8747 0.0000 17 1 5 3.7449 0.6524 17 1 6 0.4279 2.6736 17 1 7 1.3947 3.0139 17 1 8 -3.5274 5.8787 17 1 9 3.2463 0.3699 17 1 10 3.4338 6.2334 17 1 11 -3.2644 -0.7332 17 2 5 -2.0355 -8.5956 17 2 6 -8.7601 0.0563 17 2 7 5.2571 -4.2147 17 2 8 -4.2136 4.1098 17 2 9 -4.0082 -1.5130 17 2 10 1.5982 -5.1693 17 2 11 -1.7554 2.0139 17 3 3 -3.2537 -5.1192 17 3 6 -0.3759 0.9901 17 3 7 0.9767 -4.3308 17 3 8 0.0230 4.5283 17 3 9 3.1071 -1.2977 17 3 10 -3.7307 2.4492 17 4 2 5.5288 3.7577 17 4 6 6.5876 6.0719 17 4 7 -3.8739 -0.6201 17 4 8 -1.0362 6.9749 17 5 0 1.4276 -0.0000 17 5 2 -4.8170 -2.7346 17 5 6 0.0180 1.7272 0 0 0 0.0 0.0 ; _shelx_fab_checksum 91315 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/2' '-x, -y, z' 'y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y, x, -z' '-y, -x, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al 0.66019(10) 0.33981(10) 0.5000 0.0695(12) Uani 1 2 d S TU P . . Al2 Al 0.63132(10) 0.40952(10) 0.41912(9) 0.0775(10) Uani 1 1 d . U . . . Al3 Al 0.5000 0.5000 0.38061(11) 0.0603(11) Uani 1 2 d S TU P . . O2 O 0.56711(16) 0.48370(16) 0.41636(14) 0.0598(15) Uani 1 1 d . U . . . O3 O 0.6641(2) 0.4304(2) 0.3705(2) 0.0915(19) Uani 1 1 d . U . . . O1 O 0.60316(19) 0.38326(18) 0.46291(14) 0.0707(16) Uani 1 1 d . U . . . O4 O 0.5670(2) 0.4861(2) 0.34289(16) 0.0780(18) Uani 1 1 d . U . . . C1 C 0.6277(5) 0.4642(4) 0.3422(3) 0.093(3) Uani 1 1 d . U . . . C26 C 0.8082(3) 0.6617(4) 0.1522(3) 0.115(3) Uani 1 1 d . U . . . H26 H 0.8047 0.6711 0.1767 0.138 Uiso 1 1 calc R U . . . C23 C 0.8096(4) 0.6462(4) 0.0705(3) 0.122(4) Uani 1 1 d . U . . . H23 H 0.8136 0.6391 0.0459 0.147 Uiso 1 1 calc R U . . . C20 C 1.0119(5) 0.1540(4) 0.1139(3) 0.079(3) Uani 1 1 d . U . . . C25 C 0.8062(5) 0.7188(5) 0.1214(3) 0.102(4) Uani 1 1 d . U . . . H25 H 0.8111 0.7648 0.1298 0.123 Uiso 1 1 calc R U . . . C22 C 0.8133(5) 0.5852(5) 0.0996(4) 0.135(4) Uani 1 1 d . U . . . H22 H 0.8138 0.5387 0.0915 0.162 Uiso 1 1 calc R U . . . C24 C 0.7992(5) 0.7155(6) 0.0877(4) 0.101(4) Uani 1 1 d . U . . . C27 C 0.8004(5) 0.7742(7) 0.0664(4) 0.085(4) Uani 1 1 d . U . . . C17 C 0.9718(4) 0.2243(4) 0.1291(3) 0.090(3) Uani 1 1 d . U . . . C7 C 0.6441(4) 0.4981(3) 0.2816(3) 0.084(3) Uani 1 1 d . U . . . H7 H 0.6009 0.5210 0.2837 0.101 Uiso 1 1 calc R U . . . C21 C 0.8158(4) 0.5977(6) 0.1375(4) 0.110(4) Uani 1 1 d . U . . . C5 C 0.7485(5) 0.4612(4) 0.2468(3) 0.098(3) Uani 1 1 d . U . . . C16 C 0.9044(4) 0.2113(4) 0.1462(3) 0.107(3) Uani 1 1 d . U . . . H16 H 0.8834 0.1670 0.1481 0.129 Uiso 1 1 calc R U . . . C8 C 0.7896(4) 0.4695(4) 0.2118(3) 0.095(3) Uani 1 1 d . U . . . C2 C 0.6717(4) 0.4609(4) 0.3095(3) 0.079(3) Uani 1 1 d . U . . . C18 C 1.0045(3) 0.2884(4) 0.1252(2) 0.085(3) Uani 1 1 d . U . . . H18 H 1.0489 0.2917 0.1146 0.102 Uiso 1 1 calc R U . . . C3 C 0.7379(5) 0.4255(3) 0.3048(3) 0.099(3) Uani 1 1 d . U . . . H3 H 0.7553 0.3995 0.3241 0.119 Uiso 1 1 calc R U . . . C4 C 0.7738(5) 0.4271(4) 0.2768(4) 0.103(3) Uani 1 1 d . U . . . H4 H 0.8177 0.4051 0.2761 0.123 Uiso 1 1 calc R U . . . C14 C 0.9061(5) 0.3442(4) 0.1554(3) 0.110(4) Uani 1 1 d . U . . . C6 C 0.6851(4) 0.5008(4) 0.2476(3) 0.114(3) Uani 1 1 d . U . . . H6 H 0.6699 0.5271 0.2279 0.136 Uiso 1 1 calc R U . . . C13 C 0.7887(4) 0.5302(4) 0.1851(3) 0.090(3) Uani 1 1 d . U . . . H13 H 0.7584 0.5679 0.1896 0.108 Uiso 1 1 calc R U . . . C19 C 0.9671(4) 0.3525(4) 0.1384(2) 0.084(3) Uani 1 1 d . U . . . H19 H 0.9861 0.3973 0.1348 0.100 Uiso 1 1 calc R U . . . C10 C 0.8735(4) 0.4104(4) 0.1701(3) 0.096(3) Uani 1 1 d . U . . . C15 C 0.8713(4) 0.2813(4) 0.1610(3) 0.106(3) Uani 1 1 d . U . . . H15 H 0.8287 0.2803 0.1735 0.127 Uiso 1 1 calc R U . . . C12 C 0.8272(4) 0.5323(5) 0.1569(3) 0.096(3) Uani 1 1 d . U . . . C11 C 0.8639(4) 0.4713(4) 0.1470(3) 0.107(3) Uani 1 1 d . U . . . H11 H 0.8835 0.4697 0.1240 0.129 Uiso 1 1 calc R U . . . C9 C 0.8299(4) 0.4077(4) 0.2013(3) 0.087(3) Uani 1 1 d . U . . . H9 H 0.8273 0.3665 0.2149 0.104 Uiso 1 1 calc R U . . . O8 O 0.80066(18) 0.8386(2) 0.08543(16) 0.0763(19) Uani 1 1 d . U . . . O10 O 0.73561(18) 0.40784(19) 0.49010(16) 0.0840(19) Uani 1 1 d . U . . . O5 O 1.0665(3) 0.1595(2) 0.10067(17) 0.081(2) Uani 1 1 d . U . . . O6 O 0.9730(2) 0.0975(2) 0.12222(15) 0.0701(17) Uani 1 1 d . U . . . O7 O 0.8022(3) 0.7737(3) 0.0364(2) 0.084(3) Uani 1 1 d . U . . . O0AA O 0.7008(3) 0.4734(3) 0.4339(2) 0.093(3) Uani 1 1 d . U . . . C0AA C 0.7311(6) 0.4664(7) 0.4580(4) 0.163(6) Uani 1 1 d . U . . . H0AA H 0.7630 0.5032 0.4614 0.196 Uiso 1 1 calc R . . . . 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 0.0689(12) 0.0689(12) 0.071(4) -0.0090(14) -0.0090(14) -0.0016(14) Al2 0.0776(17) 0.0618(15) 0.093(4) -0.0009(16) -0.0072(16) 0.0096(11) Al3 0.064(2) 0.061(2) 0.055(4) 0.000 0.000 0.0024(13) O2 0.064(3) 0.051(3) 0.064(5) -0.008(2) 0.010(3) 0.0107(17) O3 0.109(4) 0.074(4) 0.091(6) 0.006(3) 0.016(4) 0.002(2) O1 0.081(3) 0.072(3) 0.060(5) 0.001(3) -0.017(3) 0.006(2) O4 0.084(4) 0.100(4) 0.050(6) 0.000(3) 0.007(3) -0.004(3) C1 0.098(6) 0.090(6) 0.090(8) -0.003(5) 0.007(5) -0.014(5) C26 0.135(7) 0.081(6) 0.129(10) 0.017(6) -0.005(6) 0.004(5) C23 0.153(7) 0.094(6) 0.120(11) -0.005(6) 0.014(6) -0.010(5) C20 0.109(6) 0.062(5) 0.067(9) -0.008(4) 0.013(6) 0.017(4) C25 0.118(7) 0.076(6) 0.113(10) 0.002(6) 0.016(7) 0.031(4) C22 0.172(8) 0.098(7) 0.134(11) 0.001(7) -0.002(8) -0.005(5) C24 0.096(6) 0.088(6) 0.118(10) 0.007(6) 0.011(7) -0.020(5) C27 0.048(5) 0.095(6) 0.111(10) 0.003(6) 0.000(7) -0.013(4) C17 0.133(6) 0.068(5) 0.070(10) -0.015(5) 0.013(5) 0.014(4) C7 0.099(6) 0.075(5) 0.078(9) 0.002(5) 0.021(5) 0.023(4) C21 0.095(6) 0.098(6) 0.137(10) 0.016(6) 0.017(7) -0.005(5) C5 0.098(6) 0.089(6) 0.107(9) 0.020(5) 0.025(5) 0.020(4) C16 0.134(7) 0.099(6) 0.089(11) 0.008(5) 0.025(6) 0.023(5) C8 0.097(6) 0.086(6) 0.102(9) 0.010(5) 0.014(5) 0.004(4) C2 0.089(6) 0.071(6) 0.076(8) -0.001(5) 0.011(5) -0.002(4) C18 0.099(5) 0.077(5) 0.078(10) 0.010(5) 0.012(5) 0.016(4) C3 0.109(7) 0.080(5) 0.108(10) 0.033(6) 0.032(5) 0.021(4) C4 0.110(7) 0.100(7) 0.098(10) 0.017(6) 0.025(6) 0.014(5) C14 0.110(7) 0.085(6) 0.136(11) -0.002(5) 0.035(6) 0.020(5) C6 0.111(7) 0.144(7) 0.086(10) 0.034(6) 0.021(5) 0.041(5) C13 0.073(6) 0.086(5) 0.112(10) 0.012(5) 0.014(5) 0.012(4) C19 0.098(6) 0.078(5) 0.075(10) -0.009(5) -0.003(5) 0.013(4) C10 0.098(6) 0.090(5) 0.101(10) -0.006(5) 0.003(5) -0.007(4) C15 0.101(6) 0.108(6) 0.108(11) -0.003(6) -0.006(5) 0.025(5) C12 0.086(7) 0.090(6) 0.112(10) 0.002(5) 0.006(5) -0.007(4) C11 0.124(7) 0.091(6) 0.107(10) 0.007(5) 0.041(6) 0.007(5) C9 0.094(6) 0.068(5) 0.098(9) 0.007(5) 0.009(5) -0.004(4) O8 0.066(3) 0.063(3) 0.100(7) 0.019(3) 0.007(3) -0.012(2) O10 0.072(3) 0.071(3) 0.109(7) -0.005(3) -0.003(3) -0.014(2) O5 0.095(4) 0.060(3) 0.088(7) -0.024(3) 0.016(4) 0.011(3) O6 0.097(3) 0.051(3) 0.062(6) -0.010(3) -0.005(3) 0.010(2) O7 0.093(4) 0.057(3) 0.104(8) 0.006(4) 0.007(5) -0.010(2) O0AA 0.082(4) 0.085(4) 0.113(9) -0.002(4) -0.019(4) -0.012(3) C0AA 0.175(10) 0.167(9) 0.147(10) 0.013(7) -0.029(7) -0.016(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0090 0.0040 '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' O O 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.1200 0.1100 '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_3 O1 Al1 O1 92.0(3) 8_666 . O1 Al1 O10 94.42(19) . 8_666 O1 Al1 O10 89.6(2) . . O1 Al1 O10 89.6(2) 8_666 8_666 O1 Al1 O10 94.43(19) 8_666 . O1 Al1 O7 88.9(2) 8_666 2_645 O1 Al1 O7 88.9(2) . 6_645 O1 Al1 O7 174.1(2) 8_666 6_645 O1 Al1 O7 174.1(2) . 2_645 O10 Al1 O10 174.2(3) 8_666 . O10 Al1 O7 84.5(2) 8_666 6_645 O10 Al1 O7 84.5(2) . 2_645 O10 Al1 O7 91.4(2) . 6_645 O10 Al1 O7 91.4(2) 8_666 2_645 O7 Al1 O7 90.8(4) 2_645 6_645 O2 Al2 O3 90.2(2) . . O2 Al2 O8 171.1(3) . 6_645 O2 Al2 O5 94.3(2) . 5_455 O2 Al2 O0AA 89.3(2) . . O1 Al2 O2 93.8(2) . . O1 Al2 O3 175.4(2) . . O1 Al2 O8 95.1(2) . 6_645 O1 Al2 O5 88.3(2) . 5_455 O1 Al2 O0AA 97.0(3) . . O8 Al2 O3 80.9(2) 6_645 . O8 Al2 O5 85.3(2) 6_645 5_455 O8 Al2 O0AA 90.4(2) 6_645 . O5 Al2 O3 89.2(3) 5_455 . O0AA Al2 O3 85.3(3) . . O0AA Al2 O5 173.4(3) . 5_455 O2 Al3 O2 89.0(3) . 3_665 O2 Al3 O4 177.8(3) . 3_665 O2 Al3 O4 92.8(2) . . O2 Al3 O4 177.8(3) 3_665 . O2 Al3 O4 92.8(2) 3_665 3_665 O2 Al3 O6 93.53(19) . 5_455 O2 Al3 O6 93.53(19) 3_665 6_655 O2 Al3 O6 90.96(17) . 6_655 O2 Al3 O6 90.96(17) 3_665 5_455 O4 Al3 O4 85.4(4) . 3_665 O4 Al3 O6 85.1(2) 3_665 5_455 O4 Al3 O6 85.1(2) . 6_655 O4 Al3 O6 90.2(2) . 5_455 O4 Al3 O6 90.2(2) 3_665 6_655 O6 Al3 O6 173.7(4) 5_455 6_655 Al2 O2 Al3 127.5(3) . . C1 O3 Al2 128.9(6) . . Al2 O1 Al1 127.1(2) . . C1 O4 Al3 133.4(7) . . O3 C1 C2 108.8(9) . . O4 C1 O3 126.5(10) . . O4 C1 C2 124.3(11) . . C21 C26 C25 109.1(11) . . C24 C23 C22 111.2(11) . . O5 C20 C17 119.6(8) . . O5 C20 O6 131.9(7) . . O6 C20 C17 108.3(7) . . C24 C25 C26 133.8(11) . . C21 C22 C23 123.7(10) . . C25 C24 C23 117.4(11) . . C25 C24 C27 122.3(13) . . C27 C24 C23 118.2(13) . . C24 C27 O8 114.3(12) . . O7 C27 C24 125.1(14) . . O7 C27 O8 120.5(12) . . C16 C17 C20 115.1(7) . . C18 C17 C20 118.3(8) . . C18 C17 C16 126.6(7) . . C2 C7 C6 117.9(8) . . C26 C21 C22 123.2(12) . . C26 C21 C12 126.0(13) . . C22 C21 C12 110.8(11) . . C4 C5 C8 124.3(9) . . C4 C5 C6 121.8(11) . . C6 C5 C8 113.3(10) . . C17 C16 C15 111.4(6) . . C13 C8 C5 129.1(8) . . C9 C8 C5 114.4(8) . . C9 C8 C13 116.2(9) . . C7 C2 C1 113.0(9) . . C7 C2 C3 119.1(10) . . C3 C2 C1 127.9(10) . . C17 C18 C19 118.2(7) . . C4 C3 C2 124.7(11) . . C3 C4 C5 120.0(11) . . C19 C14 C10 115.6(8) . . C19 C14 C15 126.3(8) . . C15 C14 C10 118.1(8) . . C5 C6 C7 116.2(9) . . C12 C13 C8 123.6(8) . . C14 C19 C18 118.3(7) . . C11 C10 C14 120.0(10) . . C9 C10 C14 120.2(8) . . C9 C10 C11 116.2(8) . . C14 C15 C16 119.1(8) . . C13 C12 C21 110.5(9) . . C13 C12 C11 118.3(10) . . C11 C12 C21 130.5(11) . . C12 C11 C10 124.2(10) . . C10 C9 C8 119.5(8) . . C27 O8 Al2 125.3(5) . 6_655 C0AA O10 Al1 123.1(5) . . C20 O5 Al2 132.2(5) . 5 C20 O6 Al3 127.7(5) . 5 C27 O7 Al1 133.8(9) . 4_564 C0AA O0AA Al2 122.9(10) . . O0AA C0AA O10 136.3(13) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.935(4) 8_666 Al1 O1 1.935(4) . Al1 O10 1.957(4) . Al1 O10 1.957(4) 8_666 Al1 O7 1.976(7) 2_645 Al1 O7 1.976(7) 6_645 Al2 O2 1.859(4) . Al2 O3 1.950(7) . Al2 O1 1.784(5) . Al2 O8 1.867(4) 6_645 Al2 O5 1.936(5) 5_455 Al2 O0AA 1.867(6) . Al3 O2 1.864(6) 3_665 Al3 O2 1.864(6) . Al3 O4 1.909(6) 3_665 Al3 O4 1.909(6) . Al3 O6 1.916(4) 5_455 Al3 O6 1.916(4) 6_655 O3 C1 1.413(11) . O4 C1 1.221(9) . C1 C2 1.475(13) . C26 C25 1.574(12) . C26 C21 1.338(11) . C23 C22 1.580(13) . C23 C24 1.471(12) . C20 C17 1.633(10) . C20 O5 1.148(7) . C20 O6 1.336(8) . C25 C24 1.263(14) . C22 C21 1.433(14) . C24 C27 1.364(14) . C27 O8 1.410(12) . C27 O7 1.114(13) . C17 C16 1.444(9) . C17 C18 1.370(8) . C7 C2 1.358(12) . C7 C6 1.483(11) . C21 C12 1.446(13) . C5 C8 1.525(13) . C5 C4 1.374(14) . C5 C6 1.415(9) . C16 C15 1.567(9) . C8 C13 1.516(11) . C8 C9 1.450(9) . C2 C3 1.430(9) . C18 C19 1.487(8) . C3 C4 1.244(12) . C14 C19 1.327(9) . C14 C10 1.499(10) . C14 C15 1.376(8) . C13 C12 1.280(12) . C10 C11 1.449(11) . C10 C9 1.426(11) . C12 C11 1.396(9) . O8 Al2 1.867(4) 6_655 O10 C0AA 1.633(13) . O5 Al2 1.936(5) 5 O6 Al3 1.916(4) 5 O7 Al1 1.976(7) 4_564 O0AA C0AA 1.071(13) . loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 -0.981 -0.582 -0.057 9391.5 9172.6