#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:42:57 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306901 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519529.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_4519529 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_2.82 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 19.070(3) _cell_length_b 19.070(3) _cell_length_c 36.409(7) _cell_measurement_reflns_used 4008 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 15.03 _cell_measurement_theta_min 2.16 _cell_volume 13241(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 0.908 _diffrn_measured_fraction_theta_max 0.908 _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 0.1082 _diffrn_reflns_av_unetI/netI 0.1327 _diffrn_reflns_Laue_measured_fraction_full 0.908 _diffrn_reflns_Laue_measured_fraction_max 0.908 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 19178 _diffrn_reflns_point_group_measured_fraction_full 0.870 _diffrn_reflns_point_group_measured_fraction_max 0.870 _diffrn_reflns_theta_full 15.130 _diffrn_reflns_theta_max 15.130 _diffrn_reflns_theta_min 0.841 _diffrn_source ; Advanced Light Source, station 12.2.2 ; _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.029 _exptl_absorpt_correction_T_max 0.7439 _exptl_absorpt_correction_T_min 0.5539 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1229 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.7446. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.566 _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 0.155 _refine_diff_density_min -0.232 _refine_diff_density_rms 0.029 _refine_ls_abs_structure_details ; Flack x determined using 1092 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.4(5) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.873 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 362 _refine_ls_number_reflns 7050 _refine_ls_number_restraints 336 _refine_ls_restrained_S_all 0.863 _refine_ls_R_factor_all 0.1022 _refine_ls_R_factor_gt 0.0495 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1101 _refine_ls_wR_factor_ref 0.1272 _reflns_Friedel_coverage 0.677 _reflns_Friedel_fraction_full 0.820 _reflns_Friedel_fraction_max 0.820 _reflns_number_gt 3723 _reflns_number_total 7050 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_002.cif _cod_data_source_block MOF520_2.82GPa _cod_original_cell_volume 13241(5) _cod_database_code 4519529 _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 0.7439 _shelx_estimated_absorpt_t_min 0.5539 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 2.82 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, All O(H) groups 2. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3.a Aromatic/amide H refined with riding coordinates: O2(H2), O1(H1), C26(H26), C23(H23), C25(H25), C22(H22), C7(H7), C16(H16), C18(H18), C6(H6), C13(H13), C19(H19), C15(H15), C9(H9), C28(H28), C3(H3), C4(H4), C11(H11) ; _shelx_res_file ; p6_25kev_0m.res created by SHELXL-2014/7 TITL P6_25kev_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 19.07 19.07 36.4087 90 90 90 ZERR 218 0.0027 0.0027 0.00728 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 0.031 0.024 81.761 DISP C 0.001 0.001 6.243 DISP H -0 0 0.608 DISP O 0.004 0.003 13.948 UNIT 218 218 218 218 RIGU L.S. 14 PLAN 20 TEMP 23 BOND acta ABIN fmap 2 REM REM REM WGHT 0.049000 FVAR 0.10016 AL1 4 0.665287 0.334713 0.500000 10.50000 0.05864 0.05864 = 0.03452 -0.00518 -0.00518 0.00313 AL2 4 0.617782 0.388230 0.417438 11.00000 0.06817 0.05628 = 0.04426 -0.00064 -0.00033 0.00891 AL3 4 0.500000 0.500000 0.385051 10.50000 0.06323 0.05989 = 0.03604 0.00000 0.00000 0.00960 O2 3 0.567171 0.470776 0.419081 11.00000 0.06001 0.05972 = 0.03231 -0.00494 -0.00159 0.00643 AFIX 43 H2 2 0.575995 0.500635 0.438741 11.00000 -1.20000 AFIX 0 O3 3 0.642096 0.399610 0.366186 11.00000 0.09404 0.05587 = 0.03885 0.00204 0.00905 0.00858 O1 3 0.600897 0.363731 0.465656 11.00000 0.04963 0.06930 = 0.03229 0.00826 -0.00748 -0.00367 AFIX 43 H1 2 0.554542 0.366364 0.473469 11.00000 -1.20000 AFIX 0 O4 3 0.557440 0.473605 0.346123 11.00000 0.09527 0.07152 = 0.03841 0.01595 0.00719 0.02047 C1 1 0.610679 0.435442 0.340342 11.00000 0.08850 0.05441 = 0.03754 0.00795 0.01518 0.00381 C26 1 0.763861 0.631128 0.141599 11.00000 0.14893 0.07990 = 0.04882 0.02479 0.01600 0.00393 AFIX 43 H26 2 0.765173 0.629087 0.167111 11.00000 -1.20000 AFIX 0 C23 1 0.772942 0.633198 0.064147 11.00000 0.10059 0.08351 = 0.05594 0.00795 0.01434 -0.02096 AFIX 43 H23 2 0.772860 0.637280 0.038693 11.00000 -1.20000 AFIX 0 C20 1 0.976331 0.148593 0.109990 11.00000 0.09964 0.05905 = 0.03155 -0.00770 0.01061 0.01555 C25 1 0.768322 0.692642 0.122709 11.00000 0.16223 0.08311 = 0.05787 0.01321 0.01199 -0.00964 AFIX 43 H25 2 0.764774 0.735285 0.134962 11.00000 -1.20000 AFIX 0 C22 1 0.767671 0.562869 0.082647 11.00000 0.14687 0.08188 = 0.07928 0.02358 0.03422 -0.01509 AFIX 43 H22 2 0.772000 0.520722 0.069998 11.00000 -1.20000 AFIX 0 C24 1 0.777865 0.690944 0.086332 11.00000 0.09834 0.08006 = 0.05965 0.01578 0.00257 -0.01357 C27 1 0.798968 0.762244 0.064208 11.00000 0.07876 0.06132 = 0.04514 0.01571 0.00029 -0.01036 C17 1 0.929625 0.207723 0.119547 11.00000 0.09608 0.05046 = 0.06607 0.00441 0.03064 0.00536 C7 1 0.605240 0.470203 0.276706 11.00000 0.14209 0.17616 = 0.05232 0.04786 0.03110 0.09464 AFIX 43 H7 2 0.563310 0.494381 0.279832 11.00000 -1.20000 AFIX 0 C21 1 0.756571 0.566048 0.117748 11.00000 0.08965 0.07128 = 0.07869 0.02151 0.02224 0.00197 C16 1 0.868256 0.197655 0.137250 11.00000 0.11378 0.05334 = 0.10871 -0.00045 0.04709 0.00157 AFIX 43 H16 2 0.855519 0.152463 0.144154 11.00000 -1.20000 AFIX 0 C2 1 0.641866 0.431675 0.308676 11.00000 0.12413 0.10176 = 0.05758 0.02762 0.02056 0.06223 C18 1 0.946073 0.277178 0.107459 11.00000 0.13128 0.06615 = 0.15695 0.02044 0.07283 0.01195 AFIX 43 H18 2 0.985837 0.285996 0.093411 11.00000 -1.20000 AFIX 0 C14 1 0.836897 0.319335 0.133810 11.00000 0.10235 0.06391 = 0.06538 -0.00314 0.01610 0.00587 C6 1 0.638706 0.466432 0.243261 11.00000 0.14377 0.14274 = 0.05895 0.03909 0.02653 0.08496 AFIX 43 H6 2 0.619105 0.494439 0.225044 11.00000 -1.20000 AFIX 0 C13 1 0.718924 0.494228 0.172529 11.00000 0.09725 0.07765 = 0.06362 0.00828 0.03075 0.00571 AFIX 43 H13 2 0.691821 0.531805 0.180503 11.00000 -1.20000 AFIX 0 C19 1 0.898645 0.333636 0.117826 11.00000 0.10106 0.06438 = 0.08522 0.00289 0.03060 0.00704 AFIX 43 H19 2 0.911250 0.379960 0.113334 11.00000 -1.20000 AFIX 0 C10 1 0.798300 0.379845 0.151797 11.00000 0.08421 0.06802 = 0.07032 0.01229 0.02485 -0.00027 C15 1 0.824498 0.252017 0.145262 11.00000 0.10590 0.06368 = 0.08341 0.00786 0.03910 0.00060 AFIX 43 H15 2 0.784495 0.243053 0.159097 11.00000 -1.20000 AFIX 0 C12 1 0.751320 0.495966 0.141375 11.00000 0.11192 0.07663 = 0.07723 0.00948 0.03122 0.01126 C9 1 0.765019 0.376098 0.183456 11.00000 0.10357 0.06170 = 0.06951 0.01277 0.03168 0.00742 AFIX 43 H9 2 0.768031 0.336008 0.197914 11.00000 -1.20000 AFIX 0 O8 3 0.824267 0.805963 0.088362 11.00000 0.08072 0.07390 = 0.03825 0.01713 -0.00036 -0.02018 O10 3 0.734704 0.397114 0.482853 11.00000 0.05480 0.06546 = 0.05849 -0.00744 -0.00198 -0.00556 O5 3 1.041083 0.166658 0.097723 11.00000 0.09774 0.04140 = 0.06868 -0.00694 0.03450 0.00853 O6 3 0.956866 0.088482 0.118147 11.00000 0.07694 0.04170 = 0.04510 -0.00393 0.01797 0.01191 O7 3 0.800569 0.764000 0.032688 11.00000 0.08393 0.05225 = 0.03933 0.00988 -0.00867 -0.01181 O9 3 0.698746 0.440427 0.428260 11.00000 0.07595 0.06555 = 0.06256 -0.00280 0.00206 -0.00267 C28 1 0.742996 0.441533 0.456664 11.00000 0.07840 0.09330 = 0.07085 0.01042 -0.00368 -0.01747 AFIX 43 H28 2 0.779339 0.474014 0.457491 11.00000 -1.20000 AFIX 0 C5 1 0.691034 0.431735 0.233172 11.00000 0.11772 0.07843 = 0.06674 0.01609 0.02297 0.03341 C8 1 0.726487 0.431581 0.194479 11.00000 0.12614 0.07173 = 0.07808 0.01665 0.03224 0.02226 C3 1 0.701234 0.395222 0.300318 11.00000 0.14296 0.12536 = 0.08777 0.03650 0.03657 0.06881 AFIX 43 H3 2 0.726081 0.372231 0.318705 11.00000 -1.20000 AFIX 0 C4 1 0.726108 0.392422 0.261518 11.00000 0.14237 0.15654 = 0.08845 0.04561 0.03972 0.09050 AFIX 43 H4 2 0.764754 0.364948 0.255547 11.00000 -1.20000 AFIX 0 C11 1 0.792160 0.440711 0.130100 11.00000 0.09824 0.06922 = 0.07566 0.01325 0.03845 0.01502 AFIX 43 H11 2 0.816049 0.443496 0.107879 11.00000 -1.20000 AFIX 0 HKLF 4 REM P6_25kev_0m in P42212 #94 REM R1 = 0.0495 for 3723 Fo > 4sig(Fo) and 0.1022 for all 7050 data REM 362 parameters refined using 336 restraints END WGHT 0.0487 0.0000 REM Highest difference peak 0.155, deepest hole -0.232, 1-sigma level 0.029 Q1 1 0.5000 0.5000 0.4010 10.50000 0.05 0.15 Q2 1 0.6070 0.3767 0.3638 11.00000 0.05 0.14 Q3 1 1.0493 0.1878 0.1109 11.00000 0.05 0.13 Q4 1 0.6572 0.3404 0.5160 11.00000 0.05 0.13 Q5 1 0.6330 0.3350 0.4961 11.00000 0.05 0.13 Q6 1 0.9561 0.1029 0.1050 11.00000 0.05 0.12 Q7 1 0.5618 0.4445 0.3562 11.00000 0.05 0.12 Q8 1 0.9947 0.0919 0.1195 11.00000 0.05 0.12 Q9 1 0.4969 0.4617 0.3814 11.00000 0.05 0.12 Q10 1 0.7980 0.5009 0.4418 11.00000 0.05 0.11 Q11 1 0.8699 0.0408 0.1222 11.00000 0.05 0.11 Q12 1 0.6142 0.3601 0.4108 11.00000 0.05 0.11 Q13 1 0.4976 0.4145 0.4531 11.00000 0.05 0.11 Q14 1 0.5176 0.4799 0.3717 11.00000 0.05 0.11 Q15 1 0.6390 0.4003 0.3866 11.00000 0.05 0.11 Q16 1 0.6842 0.3784 0.3548 11.00000 0.05 0.11 Q17 1 0.7374 0.4207 0.4177 11.00000 0.05 0.10 Q18 1 0.9551 0.0886 0.1368 11.00000 0.05 0.10 Q19 1 0.6072 0.3956 0.4701 11.00000 0.05 0.10 Q20 1 0.8383 0.1230 0.1108 11.00000 0.05 0.10 ; _shelx_res_checksum 87751 _shelx_hkl_file ; 2 1 0 316.78 23.84 -2 -1 0 304.40 23.84 -2 -2 0 6.75 0.56 -3 -1 0 22.21 1.76 3 1 0 23.03 1.75 -3 -2 0 196.02 15.06 -3 -3 0 1.30 0.24 4 1 0 7.03 0.56 -4 -2 0 107.32 8.26 -4 -3 0 13.48 1.09 -4 -4 0 108.26 8.37 -5 -2 0 15.75 1.27 -5 -3 0 302.54 23.25 -5 -4 0 0.86 0.32 -5 -5 0 112.14 8.68 -6 -2 0 24.32 1.91 -6 -3 0 6.58 0.65 -6 -4 0 22.46 1.81 -6 -5 0 22.95 1.88 -6 -6 0 8.47 0.85 -7 -2 0 15.53 1.27 -7 -3 0 17.63 1.47 -7 -4 0 8.56 0.84 -7 -5 0 12.38 1.11 -7 -6 0 235.13 18.13 -7 -7 0 41.53 3.36 -8 -3 0 28.04 2.24 -8 -4 0 31.84 2.58 -8 -5 0 3.55 0.67 -8 -6 0 9.17 0.95 -8 -7 0 25.02 2.09 -8 -8 0 9.93 1.16 -9 -3 0 1.43 0.56 -9 -4 0 50.47 3.99 -9 -5 0 49.26 3.92 -9 -6 0 10.47 1.09 -9 -7 0 0.42 0.52 -9 -8 0 1.90 0.63 -10 -3 0 48.39 3.79 -10 -4 0 -0.13 0.55 -10 -5 0 11.96 1.26 -10 -6 0 2.45 0.79 -10 -7 0 39.45 3.26 -10 -8 0 54.28 4.34 -10 -9 0 1.29 0.79 -11 -4 0 17.79 1.58 -11 -5 0 45.19 3.62 -11 -6 0 13.55 1.44 -11 -7 0 12.02 1.46 -11 -8 0 8.06 1.19 -11 -9 0 1.43 0.80 -11 -10 0 8.41 1.22 -12 -4 0 19.81 1.72 -12 -5 0 -0.88 0.65 -12 -6 0 68.01 5.39 -12 -7 0 11.37 1.41 -12 -8 0 0.04 1.01 -12 -9 0 4.06 1.11 -12 -10 0 2.30 1.07 -12 -11 0 2.34 1.14 13 -2 0 3.49 0.44 -13 -5 0 44.46 3.63 -13 -6 0 -0.41 0.75 -13 -7 0 1.63 0.87 -13 -8 0 -0.19 1.00 -13 -9 0 1.08 1.16 -13 -10 0 3.72 1.47 -13 -11 0 2.06 1.28 14 -2 0 4.25 0.49 -14 -5 0 0.46 0.68 -14 -6 0 1.60 1.22 -14 -7 0 1.07 0.84 -14 -8 0 1.67 1.13 -14 -9 0 1.19 1.09 -14 -10 0 2.06 1.38 -14 -11 0 2.56 1.47 -14 -12 0 3.58 1.75 15 -3 0 16.10 1.35 -15 -6 0 0.70 1.05 -15 -7 0 -0.08 1.09 -15 -8 0 1.12 1.00 -15 -9 0 1.29 1.19 -15 -10 0 2.09 1.36 -15 -11 0 2.72 1.58 -15 -12 0 2.55 1.58 -15 -13 0 2.79 1.79 16 -3 0 4.59 0.67 16 -4 0 1.61 0.63 -16 -6 0 -0.07 0.81 -16 -7 0 0.38 1.12 -16 -8 0 1.87 1.19 -16 -9 0 0.40 1.17 -16 -10 0 1.27 1.28 -16 -11 0 0.35 1.22 -16 -12 0 1.83 1.44 17 -4 0 2.21 0.62 -17 -7 0 0.55 1.03 -17 -8 0 0.27 1.34 -17 -9 0 0.60 1.31 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25.57 2.25 2 -6 9 26.40 2.39 6 -2 9 28.42 2.25 -2 6 -9 28.52 2.34 -2 -6 9 24.56 2.33 6 2 -9 27.58 2.29 3 6 -9 16.51 1.61 -6 3 -9 16.33 1.47 3 -6 9 14.25 1.62 -6 -3 9 16.06 1.46 -3 6 -9 14.92 1.56 6 -3 9 14.64 1.62 6 3 -9 16.51 1.65 -3 -6 9 15.22 1.64 -6 4 -9 14.64 1.51 4 6 -9 15.03 1.60 -6 -4 9 13.66 1.46 4 -6 9 13.24 1.51 -4 -6 9 14.08 1.59 6 4 -9 13.81 1.56 6 -4 9 15.22 1.56 -4 6 -9 15.68 1.54 -6 5 -9 48.82 4.02 -6 -5 9 49.15 4.12 5 -6 9 49.69 4.12 5 6 -9 49.06 4.15 6 -5 9 50.62 4.08 6 5 -9 52.16 4.09 -5 -6 9 50.80 4.16 -5 6 -9 50.31 4.03 6 -6 9 7.67 1.25 6 6 -9 8.14 1.35 -6 -6 9 10.37 1.40 -6 6 -9 8.53 1.02 -7 0 -9 238.24 17.61 0 7 -9 198.98 17.66 0 -7 9 248.24 17.78 -7 1 -9 30.70 2.65 1 7 -9 29.49 2.67 1 -7 9 31.48 2.74 -1 7 -9 29.66 2.64 7 -1 9 31.32 2.60 -1 -7 9 35.36 2.85 -7 2 -9 22.54 1.82 2 7 -9 20.02 1.97 2 -7 9 20.76 2.04 7 2 -9 21.41 1.91 -2 -7 9 18.48 2.03 7 -2 9 21.07 1.82 -2 7 -9 20.87 1.91 3 7 -9 20.76 1.96 3 -7 9 20.01 2.05 -7 -3 9 18.59 1.92 -7 3 -9 21.67 1.88 -3 -7 9 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6.7204 -0.0000 16 6 1 1.0701 -6.2804 16 6 2 -9.0911 -1.2111 16 6 3 -3.7113 -2.1176 16 6 4 7.4227 4.4351 16 6 12 -0.1999 1.6436 16 6 13 0.6312 -0.0216 16 6 14 1.2483 -0.4118 16 6 15 -0.0890 -3.3553 16 6 16 2.5825 0.5954 16 6 17 -2.1061 0.4213 16 6 18 -1.4565 -1.0035 16 6 19 -1.9306 5.6259 16 6 20 2.5120 1.5142 16 7 0 1.2345 0.0000 16 7 1 2.3395 -4.5720 16 7 2 -0.3672 0.8772 16 7 3 2.3813 -2.3820 16 7 4 -9.3466 -3.4181 16 7 5 1.7324 5.3736 16 7 6 -6.5925 -0.4071 16 7 7 3.5589 -1.5281 16 7 8 -3.3844 -5.0117 16 7 9 -1.2772 -6.1041 16 7 10 -6.1795 -7.6260 16 7 11 -2.7117 -4.6861 16 7 12 -2.4801 -0.4076 16 7 13 -1.2666 0.5508 16 7 14 -0.9728 -5.2491 16 7 15 -3.4167 -2.7694 16 7 16 -2.8653 -1.5657 16 7 17 1.0821 -0.6793 16 7 18 -1.1607 -3.3076 16 8 0 0.2546 0.0000 16 8 1 3.8074 -0.4923 16 8 2 3.0272 0.1804 16 8 3 2.4249 4.4104 16 8 4 2.5449 4.6199 16 8 5 11.3330 -1.1712 16 8 6 0.7365 1.8947 16 8 7 -4.0630 1.4627 16 8 8 3.7570 6.6224 16 8 9 0.8120 -1.3600 16 8 10 -0.4606 -3.3267 16 8 11 4.1020 5.7213 16 8 12 6.4342 1.2615 16 8 13 2.5043 -1.2378 16 8 14 -1.1386 -5.8424 16 8 15 -5.8757 -2.9894 16 8 16 -2.4774 2.6825 16 8 17 2.3396 -1.0292 16 9 0 0.6127 0.0000 16 9 1 0.2132 2.1424 16 9 2 -2.1325 -2.3342 16 9 3 -5.1328 -0.0600 16 9 4 -2.2188 -1.6513 16 9 5 -3.5588 0.2932 16 9 6 3.2540 1.0037 16 9 7 0.8424 -0.7721 16 9 8 2.6257 -4.5685 16 9 9 0.6727 1.3389 16 9 10 -3.2529 -3.7853 16 9 11 -0.7779 0.2768 16 9 12 -5.0214 -3.3236 16 9 13 -3.5549 5.0629 16 9 14 3.0504 0.2300 16 9 15 1.2790 7.1788 16 10 0 -6.8440 -0.0000 16 10 1 0.3835 0.1904 16 10 2 2.3801 1.6214 16 10 3 -2.9445 -1.8107 16 10 4 3.1194 0.7927 16 10 5 1.7645 -1.3398 16 10 6 -5.4340 0.6713 16 10 7 -6.2297 0.9217 16 10 8 -5.4081 0.3547 16 10 9 1.1178 0.1999 16 10 10 -1.0234 -0.7286 16 10 11 0.7520 0.4886 16 10 12 3.6794 -0.9792 16 10 13 4.2950 1.4757 16 11 0 -5.0840 0.0000 16 11 1 1.1709 1.9296 16 11 2 10.2234 -2.4543 16 11 3 -2.0986 -2.4315 16 11 4 6.0827 -1.0132 16 11 5 4.9138 -0.0345 16 11 6 13.3804 -2.9340 16 11 7 6.2772 -0.5550 16 11 8 -0.9856 -1.6353 16 11 9 0.7070 0.9005 16 12 0 9.0638 -0.0000 16 12 1 5.0395 1.2310 16 12 2 6.3506 6.0389 16 12 3 3.2384 -4.0249 17 0 6 0.0000 8.8055 17 0 7 -1.1752 0.0000 17 0 8 -0.0000 -11.7460 17 0 9 -4.4320 0.0000 17 0 10 -0.0000 -6.0372 17 0 11 -24.1385 0.0000 17 0 13 1.3173 0.0000 17 0 14 -0.0000 -3.1063 17 0 15 -0.7765 0.0000 17 0 16 0.0000 4.1144 17 0 17 -1.1038 0.0000 17 0 18 -0.0000 -4.6278 17 0 19 3.3881 0.0000 17 0 20 -0.0000 -4.1689 17 1 5 -3.8201 5.0740 17 1 6 4.4755 -0.3662 17 1 13 3.4479 -2.1838 17 1 14 -3.8744 -1.2544 17 1 15 -1.4182 -5.0634 17 1 16 3.2333 5.8638 17 1 17 1.3090 -2.5953 17 1 18 1.9097 7.6878 17 1 19 3.6170 -0.7824 17 1 20 0.8816 -0.5127 17 2 14 2.4438 -0.2363 17 2 15 -6.8362 1.8361 17 2 16 1.5997 -0.1918 17 2 17 3.2592 1.8853 17 2 18 -4.7442 -4.3438 17 2 19 -6.2926 -0.4452 17 2 20 1.0768 0.4001 17 3 1 5.2804 7.7197 17 3 14 -0.4500 5.9313 17 3 15 -1.6689 -4.5312 17 3 16 5.4430 -2.1417 17 3 17 -1.0451 0.5446 17 3 18 -3.1676 2.9640 17 3 19 -0.3077 -0.0359 17 4 0 4.3013 -0.0000 17 4 14 0.0184 -3.3964 17 4 15 2.0923 0.2223 17 4 16 0.1723 -4.1009 17 4 17 4.6972 -0.6331 17 4 18 4.2355 -0.5280 17 5 14 1.2958 -0.4593 17 5 15 2.7333 3.6244 17 5 16 0.7894 0.7832 17 5 17 -0.6934 2.3805 17 5 18 2.1890 0.6921 17 6 14 3.1198 2.6299 17 6 15 1.6378 4.1161 17 6 16 -0.0386 -1.3048 17 7 0 -3.9218 0.0000 17 7 1 -5.9976 3.6850 17 7 2 2.9042 -1.5953 17 7 3 -7.5187 2.6484 17 7 4 3.4750 -2.6327 17 7 5 2.4920 -1.4044 17 7 6 2.8578 -2.2363 17 7 7 0.5501 -3.4174 17 7 14 4.9182 -0.5558 17 7 15 -0.5548 2.5869 17 8 0 -11.2310 0.0000 17 8 1 3.7638 4.3927 17 8 2 1.3238 -0.5736 17 8 3 0.7948 4.0172 17 8 4 0.8015 2.2264 17 8 5 -3.2375 -1.1677 17 8 6 -5.7854 -1.1224 17 8 7 -5.1235 2.7133 17 8 8 0.5107 0.3750 17 8 9 -1.1587 3.5956 17 8 10 6.5632 2.9314 17 8 11 -0.3094 1.7366 17 8 12 3.4552 -8.7812 17 8 13 -1.9043 0.4863 17 9 0 -5.2218 0.0000 17 9 1 -3.6396 2.3090 17 9 2 1.4727 -0.8320 17 9 3 -0.9650 -2.5067 17 9 4 5.3798 2.8221 17 9 5 2.7297 -3.2144 17 9 6 2.1629 -1.5828 17 9 7 -2.3726 1.1898 17 9 8 9.7326 1.6628 17 9 9 -1.3398 5.8086 17 9 10 0.5673 -2.0210 17 10 0 4.2195 -0.0000 17 10 1 -4.7300 -1.5574 17 10 2 1.9494 4.9036 17 10 3 -0.6113 2.1994 17 10 4 -0.9212 11.6355 17 10 5 5.4491 4.8115 17 10 6 -7.7848 1.3103 17 10 7 -1.6648 4.6060 18 0 7 0.0000 8.8235 18 0 8 -4.3711 0.0000 18 0 9 0.0000 7.1033 18 0 10 -5.0311 -0.0000 18 0 11 0.0000 4.7025 18 0 12 -17.5696 0.0000 18 0 14 7.5570 0.0000 18 0 15 -0.0000 -4.9822 18 0 16 -4.8259 0.0000 18 1 5 -1.6980 -1.1695 18 1 6 -0.5772 -0.2029 18 1 7 4.9169 -0.0377 18 1 8 4.5476 -2.8224 18 1 15 -0.7411 2.6409 18 1 16 -0.8582 -0.3847 18 2 15 -4.5482 -1.1216 18 2 16 0.4001 1.8597 18 3 15 -2.3020 -2.3809 18 4 0 -4.2276 -0.0000 18 4 1 0.1833 3.7861 18 4 15 -2.4174 5.1280 18 5 0 -9.7483 0.0000 18 7 1 -9.6143 -3.1230 18 8 0 -13.6879 -0.0000 18 8 1 -2.3115 3.5286 18 8 2 -2.1621 -1.1912 18 8 3 -0.7822 -1.1497 18 8 4 -3.7287 -2.4191 18 8 5 -3.7318 2.4410 18 8 6 -1.6923 -0.0068 18 8 7 -1.3844 2.7826 19 0 7 2.2926 -0.0000 19 0 8 -0.0000 -1.2896 19 0 9 0.4924 0.0000 19 0 10 0.0000 4.3579 19 0 11 -1.2174 0.0000 19 0 12 -0.0000 -5.9659 19 1 6 2.0328 6.8016 19 1 7 -3.5594 -4.9668 19 1 8 -1.9208 0.8927 19 1 9 2.7707 -3.1760 19 4 0 -7.2346 0.0000 19 5 0 3.7736 0.0000 0 0 0 0.0 0.0 ; _shelx_fab_checksum 45237 _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 0.66529(9) 0.33471(9) 0.5000 0.0506(7) Uani 1 2 d S TU P . . Al2 Al 0.61778(10) 0.38823(9) 0.41744(5) 0.0562(5) Uani 1 1 d . U . . . Al3 Al 0.5000 0.5000 0.38505(7) 0.0531(7) Uani 1 2 d S TU P . . O2 O 0.56717(17) 0.47078(17) 0.41908(10) 0.0507(11) Uani 1 1 d . U . . . H2 H 0.5760 0.5006 0.4387 0.061 Uiso 1 1 calc R . . . . O3 O 0.6421(2) 0.39961(19) 0.36619(11) 0.0629(12) Uani 1 1 d . U . . . O1 O 0.60090(18) 0.36373(17) 0.46566(9) 0.0504(11) Uani 1 1 d . U . . . H1 H 0.5545 0.3664 0.4735 0.060 Uiso 1 1 calc R . . . . O4 O 0.5574(2) 0.4736(2) 0.34612(11) 0.0684(13) Uani 1 1 d . U . . . C1 C 0.6107(4) 0.4354(3) 0.3403(2) 0.0601(18) Uani 1 1 d . U . . . C26 C 0.7639(4) 0.6311(4) 0.1416(2) 0.093(2) Uani 1 1 d . U . . . H26 H 0.7652 0.6291 0.1671 0.111 Uiso 1 1 calc R . . . . C23 C 0.7729(3) 0.6332(4) 0.0641(2) 0.080(2) Uani 1 1 d . U . . . H23 H 0.7729 0.6373 0.0387 0.096 Uiso 1 1 calc R . . . . C20 C 0.9763(4) 0.1486(4) 0.10999(17) 0.0634(19) Uani 1 1 d . U . . . C25 C 0.7683(4) 0.6926(4) 0.1227(2) 0.101(3) Uani 1 1 d . U . . . H25 H 0.7648 0.7353 0.1350 0.121 Uiso 1 1 calc R . . . . C22 C 0.7677(4) 0.5629(4) 0.0826(2) 0.103(3) Uani 1 1 d . U . . . H22 H 0.7720 0.5207 0.0700 0.123 Uiso 1 1 calc R . . . . C24 C 0.7779(4) 0.6909(4) 0.0863(2) 0.079(2) Uani 1 1 d . U . . . C27 C 0.7990(3) 0.7622(3) 0.0642(2) 0.062(2) Uani 1 1 d . U . . . C17 C 0.9296(4) 0.2077(3) 0.11955(19) 0.071(2) Uani 1 1 d . U . . . C7 C 0.6052(4) 0.4702(4) 0.2767(2) 0.124(3) Uani 1 1 d . U . . . H7 H 0.5633 0.4944 0.2798 0.148 Uiso 1 1 calc R . . . . C21 C 0.7566(3) 0.5660(4) 0.1177(2) 0.080(2) Uani 1 1 d . U . . . C16 C 0.8683(4) 0.1977(3) 0.1373(2) 0.092(3) Uani 1 1 d . U . . . H16 H 0.8555 0.1525 0.1442 0.110 Uiso 1 1 calc R . . . . C2 C 0.6419(4) 0.4317(4) 0.3087(2) 0.094(3) Uani 1 1 d . U . . . C18 C 0.9461(4) 0.2772(4) 0.1075(2) 0.118(3) Uani 1 1 d . U . . . H18 H 0.9858 0.2860 0.0934 0.142 Uiso 1 1 calc R . . . . C14 C 0.8369(4) 0.3193(4) 0.13381(19) 0.077(2) Uani 1 1 d . U . . . C6 C 0.6387(4) 0.4664(4) 0.2433(2) 0.115(3) Uani 1 1 d . U . . . H6 H 0.6191 0.4944 0.2250 0.138 Uiso 1 1 calc R . . . . C13 C 0.7189(4) 0.4942(4) 0.17253(19) 0.080(2) Uani 1 1 d . U . . . H13 H 0.6918 0.5318 0.1805 0.095 Uiso 1 1 calc R . . . . C19 C 0.8986(4) 0.3336(4) 0.1178(2) 0.084(2) Uani 1 1 d . U . . . H19 H 0.9112 0.3800 0.1133 0.100 Uiso 1 1 calc R . . . . C10 C 0.7983(3) 0.3798(4) 0.1518(2) 0.074(2) Uani 1 1 d . U . . . C15 C 0.8245(4) 0.2520(4) 0.14526(18) 0.084(2) Uani 1 1 d . U . . . H15 H 0.7845 0.2431 0.1591 0.101 Uiso 1 1 calc R . . . . C12 C 0.7513(4) 0.4960(4) 0.1414(2) 0.089(2) Uani 1 1 d . U . . . C9 C 0.7650(4) 0.3761(3) 0.1835(2) 0.078(2) Uani 1 1 d . U . . . H9 H 0.7680 0.3360 0.1979 0.094 Uiso 1 1 calc R . . . . O8 O 0.8243(2) 0.8060(2) 0.08836(11) 0.0643(12) Uani 1 1 d . U . . . O10 O 0.73470(19) 0.3971(2) 0.48285(12) 0.0596(12) Uani 1 1 d . U . . . O5 O 1.0411(2) 0.16666(19) 0.09772(11) 0.0693(14) Uani 1 1 d . U . . . O6 O 0.95687(19) 0.08848(19) 0.11815(11) 0.0546(12) Uani 1 1 d . U . . . O7 O 0.8006(2) 0.76400(19) 0.03269(13) 0.0585(13) Uani 1 1 d . U . . . O9 O 0.6987(2) 0.4404(2) 0.42826(12) 0.0680(13) Uani 1 1 d . U . . . C28 C 0.7430(4) 0.4415(4) 0.4567(2) 0.081(2) Uani 1 1 d . U . . . H28 H 0.7793 0.4740 0.4575 0.097 Uiso 1 1 calc R . . . . C5 C 0.6910(4) 0.4317(4) 0.2332(2) 0.088(2) Uani 1 1 d . U . . . C8 C 0.7265(4) 0.4316(4) 0.1945(2) 0.092(3) Uani 1 1 d . U . . . C3 C 0.7012(4) 0.3952(4) 0.3003(2) 0.119(3) Uani 1 1 d . U . . . H3 H 0.7261 0.3722 0.3187 0.142 Uiso 1 1 calc R . . . . C4 C 0.7261(4) 0.3924(4) 0.2615(2) 0.129(4) Uani 1 1 d . U . . . H4 H 0.7648 0.3649 0.2555 0.155 Uiso 1 1 calc R . . . . C11 C 0.7922(3) 0.4407(3) 0.13010(19) 0.081(2) Uani 1 1 d . U . . . H11 H 0.8160 0.4435 0.1079 0.097 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 0.0586(10) 0.0586(10) 0.035(2) -0.0052(10) -0.0052(10) 0.0031(13) Al2 0.0682(14) 0.0563(13) 0.0443(14) -0.0006(10) -0.0003(10) 0.0089(10) Al3 0.0632(19) 0.0599(18) 0.036(2) 0.000 0.000 0.0096(13) O2 0.060(3) 0.060(3) 0.032(3) -0.0049(18) -0.0016(18) 0.0064(19) O3 0.094(3) 0.056(3) 0.039(3) 0.002(2) 0.009(2) 0.009(2) O1 0.050(2) 0.069(3) 0.032(3) 0.0083(18) -0.0075(17) -0.0037(19) O4 0.095(3) 0.072(3) 0.038(3) 0.016(2) 0.007(2) 0.020(3) C1 0.088(5) 0.054(4) 0.038(5) 0.008(3) 0.015(3) 0.004(4) C26 0.149(7) 0.080(5) 0.049(6) 0.025(4) 0.016(4) 0.004(4) C23 0.101(6) 0.084(5) 0.056(5) 0.008(4) 0.014(4) -0.021(4) C20 0.100(5) 0.059(4) 0.032(5) -0.008(3) 0.011(4) 0.016(4) C25 0.162(8) 0.083(5) 0.058(6) 0.013(4) 0.012(5) -0.010(5) C22 0.147(7) 0.082(5) 0.079(6) 0.024(4) 0.034(5) -0.015(4) C24 0.098(5) 0.080(5) 0.060(5) 0.016(4) 0.003(4) -0.014(4) C27 0.079(5) 0.061(4) 0.045(5) 0.016(4) 0.000(4) -0.010(3) C17 0.096(5) 0.050(4) 0.066(6) 0.004(3) 0.031(4) 0.005(3) C7 0.142(7) 0.176(8) 0.052(6) 0.048(5) 0.031(5) 0.095(6) C21 0.090(5) 0.071(5) 0.079(6) 0.022(4) 0.022(4) 0.002(4) C16 0.114(6) 0.053(5) 0.109(7) 0.000(4) 0.047(5) 0.002(4) C2 0.124(6) 0.102(6) 0.058(5) 0.028(4) 0.021(4) 0.062(5) C18 0.131(6) 0.066(5) 0.157(9) 0.020(5) 0.073(6) 0.012(4) C14 0.102(5) 0.064(4) 0.065(6) -0.003(4) 0.016(4) 0.006(4) C6 0.144(7) 0.143(7) 0.059(6) 0.039(5) 0.027(5) 0.085(6) C13 0.097(6) 0.078(5) 0.064(6) 0.008(4) 0.031(4) 0.006(4) C19 0.101(5) 0.064(4) 0.085(6) 0.003(4) 0.031(4) 0.007(4) C10 0.084(5) 0.068(4) 0.070(6) 0.012(4) 0.025(4) 0.000(3) C15 0.106(6) 0.064(5) 0.083(7) 0.008(4) 0.039(4) 0.001(4) C12 0.112(6) 0.077(5) 0.077(6) 0.009(4) 0.031(4) 0.011(4) C9 0.104(6) 0.062(5) 0.070(6) 0.013(4) 0.032(4) 0.007(4) O8 0.081(3) 0.074(3) 0.038(3) 0.017(2) 0.000(2) -0.020(2) O10 0.055(3) 0.065(3) 0.058(4) -0.007(2) -0.002(2) -0.006(2) O5 0.098(3) 0.041(3) 0.069(4) -0.007(2) 0.035(3) 0.009(2) O6 0.077(3) 0.042(3) 0.045(3) -0.004(2) 0.018(2) 0.012(2) O7 0.084(3) 0.052(3) 0.039(3) 0.010(2) -0.009(2) -0.012(2) O9 0.076(3) 0.066(3) 0.063(4) -0.003(2) 0.002(2) -0.003(2) C28 0.078(5) 0.093(6) 0.071(6) 0.010(4) -0.004(4) -0.017(4) C5 0.118(6) 0.078(5) 0.067(6) 0.016(4) 0.023(4) 0.033(4) C8 0.126(6) 0.072(5) 0.078(6) 0.017(4) 0.032(4) 0.022(4) C3 0.143(7) 0.125(7) 0.088(7) 0.036(5) 0.037(5) 0.069(6) C4 0.142(7) 0.157(8) 0.088(7) 0.046(5) 0.040(5) 0.090(6) C11 0.098(5) 0.069(5) 0.076(6) 0.013(4) 0.038(4) 0.015(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0010 0.0010 '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 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0310 0.0240 '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 93.5(2) . 8_666 O1 Al1 O10 90.86(17) 8_666 . O1 Al1 O10 93.08(17) 8_666 8_666 O1 Al1 O10 93.08(17) . . O1 Al1 O10 90.86(17) . 8_666 O1 Al1 O7 90.94(17) . 6_645 O1 Al1 O7 90.94(17) 8_666 2_645 O1 Al1 O7 175.5(2) . 2_645 O1 Al1 O7 175.5(2) 8_666 6_645 O10 Al1 O10 174.2(3) . 8_666 O10 Al1 O7 85.75(18) . 2_645 O10 Al1 O7 85.75(18) 8_666 6_645 O10 Al1 O7 90.00(18) 8_666 2_645 O10 Al1 O7 90.00(18) . 6_645 O7 Al1 O7 84.7(3) 6_645 2_645 O2 Al2 O3 93.49(18) . . O2 Al2 O8 174.3(2) . 6_645 O2 Al2 O5 94.44(18) . 5_455 O2 Al2 O9 88.34(17) . . O1 Al2 O2 95.38(17) . . O1 Al2 O3 171.06(17) . . O1 Al2 O8 89.90(18) . 6_645 O1 Al2 O5 90.15(18) . 5_455 O1 Al2 O9 94.48(19) . . O8 Al2 O3 81.28(18) 6_645 . O5 Al2 O3 88.04(19) 5_455 . O5 Al2 O8 87.76(19) 5_455 6_645 O9 Al2 O3 86.90(19) . . O9 Al2 O8 89.03(19) . 6_645 O9 Al2 O5 174.4(2) . 5_455 O2 Al3 O2 96.9(3) . 3_665 O2 Al3 O6 94.21(16) . 5_455 O2 Al3 O6 90.50(16) 3_665 5_455 O2 Al3 O6 90.50(16) . 6_655 O2 Al3 O6 94.20(16) 3_665 6_655 O4 Al3 O2 171.9(2) . 3_665 O4 Al3 O2 91.20(17) 3_665 3_665 O4 Al3 O2 91.19(17) . . O4 Al3 O2 171.9(2) 3_665 . O4 Al3 O4 80.8(3) . 3_665 O4 Al3 O6 86.45(18) . 6_655 O4 Al3 O6 86.45(18) 3_665 5_455 O4 Al3 O6 88.15(18) 3_665 6_655 O4 Al3 O6 88.15(18) . 5_455 O6 Al3 O6 172.9(3) 5_455 6_655 Al2 O2 Al3 126.2(2) . . C1 O3 Al2 130.0(4) . . Al1 O1 Al2 127.4(2) . . C1 O4 Al3 138.9(4) . . O4 C1 O3 123.2(6) . . O4 C1 C2 123.1(7) . . C2 C1 O3 113.6(7) . . C25 C26 C21 114.8(7) . . C24 C23 C22 117.2(7) . . O5 C20 C17 115.6(6) . . O6 C20 C17 117.9(6) . . O6 C20 O5 125.8(6) . . C24 C25 C26 119.2(8) . . C21 C22 C23 114.2(7) . . C23 C24 C27 113.3(8) . . C25 C24 C23 126.5(7) . . C25 C24 C27 120.2(7) . . O8 C27 C24 106.9(7) . . O7 C27 C24 121.6(7) . . O7 C27 O8 130.2(6) . . C16 C17 C20 121.8(6) . . C16 C17 C18 118.0(6) . . C18 C17 C20 120.1(6) . . C6 C7 C2 115.6(7) . . C26 C21 C12 112.5(7) . . C22 C21 C26 125.9(7) . . C22 C21 C12 120.2(7) . . C17 C16 C15 121.7(7) . . C1 C2 C7 115.8(7) . . C1 C2 C3 127.3(8) . . C3 C2 C7 116.8(7) . . C17 C18 C19 118.0(6) . . C19 C14 C10 117.3(6) . . C19 C14 C15 118.3(7) . . C15 C14 C10 119.8(7) . . C5 C6 C7 131.0(8) . . C12 C13 C8 117.3(7) . . C14 C19 C18 120.5(7) . . C9 C10 C14 124.7(7) . . C9 C10 C11 119.7(7) . . C11 C10 C14 115.1(7) . . C16 C15 C14 122.8(7) . . C13 C12 C21 121.7(7) . . C13 C12 C11 120.9(7) . . C11 C12 C21 116.5(7) . . C10 C9 C8 118.7(7) . . C27 O8 Al2 131.1(4) . 6_655 C28 O10 Al1 138.4(5) . . C20 O5 Al2 131.5(4) . 5 C20 O6 Al3 133.1(4) . 5 C27 O7 Al1 130.6(4) . 4_564 C28 O9 Al2 133.7(5) . . O10 C28 O9 119.1(7) . . C6 C5 C8 127.6(7) . . C6 C5 C4 115.8(8) . . C4 C5 C8 116.4(7) . . C13 C8 C5 117.0(6) . . C9 C8 C13 122.6(7) . . C9 C8 C5 120.3(7) . . C2 C3 C4 119.6(7) . . C5 C4 C3 120.8(7) . . C12 C11 C10 120.8(7) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.838(4) . Al1 O1 1.838(4) 8_666 Al1 O10 1.886(4) . Al1 O10 1.886(4) 8_666 Al1 O7 1.913(4) 6_645 Al1 O7 1.913(4) 2_645 Al2 O2 1.847(4) . Al2 O3 1.935(4) . Al2 O1 1.845(4) . Al2 O8 1.931(4) 6_645 Al2 O5 1.881(4) 5_455 Al2 O9 1.879(5) . Al3 O2 1.867(4) 3_665 Al3 O2 1.867(4) . Al3 O4 1.861(4) . Al3 O4 1.861(4) 3_665 Al3 O6 1.881(3) 6_655 Al3 O6 1.881(3) 5_455 O3 C1 1.308(7) . O4 C1 1.267(7) . C1 C2 1.299(9) . C26 C25 1.362(8) . C26 C21 1.521(10) . C23 C22 1.504(9) . C23 C24 1.369(9) . C20 C17 1.478(8) . C20 O5 1.358(7) . C20 O6 1.241(7) . C25 C24 1.337(9) . C22 C21 1.297(9) . C24 C27 1.631(9) . C27 O8 1.304(8) . C27 O7 1.149(7) . C17 C16 1.350(8) . C17 C18 1.431(8) . C7 C2 1.544(9) . C7 C6 1.377(9) . C21 C12 1.593(9) . C16 C15 1.362(8) . C2 C3 1.363(9) . C18 C19 1.456(9) . C14 C19 1.342(8) . C14 C10 1.517(9) . C14 C15 1.370(8) . C6 C5 1.252(8) . C13 C12 1.292(8) . C13 C8 1.445(9) . C10 C9 1.318(8) . C10 C11 1.409(8) . C12 C11 1.373(8) . C9 C8 1.349(8) . O8 Al2 1.931(4) 6_655 O10 C28 1.285(7) . O5 Al2 1.881(4) 5 O6 Al3 1.881(3) 5 O7 Al1 1.913(4) 4_564 O9 C28 1.335(7) . C5 C8 1.563(9) . C5 C4 1.440(10) . C3 C4 1.491(9) . 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 -0.085 -0.806 -0.999 9441.1 11252.0