#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519535.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_4519535 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 'C34 H21 Al2 O10' _chemical_formula_sum 'C34 H21 Al2 O10' _chemical_formula_weight 643.47 _chemical_name_common 'MOF-520-BPDC_2.26 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 19.123(2) _cell_length_b 19.123(2) _cell_length_c 36.648(2) _cell_measurement_reflns_used 5182 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 15.10 _cell_measurement_theta_min 2.26 _cell_volume 13402(2) _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 0.535 _diffrn_measured_fraction_theta_max 0.781 _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 0.0667 _diffrn_reflns_av_unetI/netI 0.0705 _diffrn_reflns_Laue_measured_fraction_full 0.535 _diffrn_reflns_Laue_measured_fraction_max 0.781 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 19345 _diffrn_reflns_point_group_measured_fraction_full 0.511 _diffrn_reflns_point_group_measured_fraction_max 0.757 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 15.124 _diffrn_reflns_theta_min 0.838 _diffrn_source ; Advanced Light Source, station 12.2.2 ; _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.032 _exptl_absorpt_correction_T_max 0.7439 _exptl_absorpt_correction_T_min 0.6380 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1420 before and 0.0664 after correction. The Ratio of minimum to maximum transmission is 0.8576. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.638 _exptl_crystal_description block _exptl_crystal_F_000 2648 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.125 _refine_diff_density_min -0.142 _refine_diff_density_rms 0.020 _refine_ls_abs_structure_details ; Flack x determined using 1781 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 1.1(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 416 _refine_ls_number_reflns 6198 _refine_ls_number_restraints 378 _refine_ls_restrained_S_all 0.984 _refine_ls_R_factor_all 0.0487 _refine_ls_R_factor_gt 0.0361 _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^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0880 _refine_ls_wR_factor_ref 0.0921 _reflns_Friedel_coverage 0.696 _reflns_Friedel_fraction_full 0.479 _reflns_Friedel_fraction_max 0.725 _reflns_number_gt 4987 _reflns_number_total 6198 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_BPDC_2.26GPa _cod_original_cell_volume 13401(3) _cod_database_code 4519535 _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 0.6380 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 2.26 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 Al1, Al2, Al3, O2, H2, O3, O1, H1, O4, C1, C26, H26, C23, H23, C20, C25, H25, C22, H22, C24, C27, C17, C7, H7, C21, C5, C16, H16, C8, C2, C18, H18, C3, H3, C4, H4, C14, C6, H6, C13, H13, C19, H19, C10, C15, H15, C12, C11, H11, C9, H9, O8, O10, O5, O9, O7, C28, C6G, H6G, C1G, C5G, H5G, C2G, H2G, C4G, C3G, H3G, Al1, O1, Al1, O10, Al2, O1, O1, H1, O10, C28, Al2, O2, Al2, O3, Al2, O9, O9, C28, C28, C1G, Al3, O2, O2, H2, O3, C1, C6G, C1G, C2G, C1G, Al3, O4, O4, C1, C2, C1, C6G, H6G, C6G, C5G, C2G, H2G, C3G, C2G, C7, C2, C3, C2, C5G, H5G, C5G, C4G, C4G, C3G, C3G, H3G, C7, H7, C7, C6, C3, H3, C4, C3, C6, C5, C6, H6, C5, C4, C4, H4, C8, C5, C8, C13, C9, C8, C13, H13, C13, C12, C9, C10, C9, H9, C21, C12, C12, C11, C14, C10, C11, C10, C26, C21, C22, C21, C11, H11, C19, C14, C15, C14, C26, H26, C26, C25, C23, C22, C22, H22, C19, C18, C19, H19, C16, C15, C15, H15, C25, H25, C25, C24, C23, H23, C24, C23, C18, C17, C18, H18, C17, C16, C16, H16, C27, C24, C20, C17, O8, C27, O7, C27, O5, C20 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), C3(H3), C4(H4), C6(H6), C13(H13), C19(H19), C15(H15), C11(H11), C9(H9), C6G(H6G), C5G(H5G), C2G(H2G), C3G(H3G) ; _shelx_res_file ; TITL P5_25kev_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 19.1227 19.1227 36.6482 90 90 90 ZERR 8 0.0022 0.0022 0.0023 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 272 168 80 16 RIGU Al1 Al2 Al3 O2 H2 O3 O1 H1 O4 C1 C26 H26 C23 H23 C20 C25 H25 C22 H22 = C24 C27 C17 C7 H7 C21 C5 C16 H16 C8 C2 C18 H18 C3 H3 C4 H4 C14 C6 H6 C13 H13 = C19 H19 C10 C15 H15 C12 C11 H11 C9 H9 O8 O10 O5 O9 O7 C28 C6G H6G C1G C5G = H5G C2G H2G C4G C3G H3G AL1 O1 AL1 O10 AL2 O1 O1 H1 O10 C28 AL2 O2 AL2 O3 = AL2 O9 O9 C28 C28 C1G AL3 O2 O2 H2 O3 C1 C6G C1G C2G C1G AL3 O4 O4 C1 C2 C1 = C6G H6G C6G C5G C2G H2G C3G C2G C7 C2 C3 C2 C5G H5G C5G C4G C4G C3G C3G H3G = C7 H7 C7 C6 C3 H3 C4 C3 C6 C5 C6 H6 C5 C4 C4 H4 C8 C5 C8 C13 C9 C8 C13 H13 = C13 C12 C9 C10 C9 H9 C21 C12 C12 C11 C14 C10 C11 C10 C26 C21 C22 C21 C11 H11 = C19 C14 C15 C14 C26 H26 C26 C25 C23 C22 C22 H22 C19 C18 C19 H19 C16 C15 C15 = H15 C25 H25 C25 C24 C23 H23 C24 C23 C18 C17 C18 H18 C17 C16 C16 H16 C27 C24 = C20 C17 O8 C27 O7 C27 O5 C20 L.S. 24 PLAN 20 TEMP 23 ACTA BOND ABIN fmap 2 REM REM REM WGHT 0.040000 FVAR 0.11204 AL1 4 0.663948 0.336052 0.500000 10.50000 0.02783 0.02783 = 0.02484 -0.00123 -0.00123 -0.00258 AL2 4 0.619632 0.390784 0.416935 11.00000 0.03185 0.03294 = 0.02350 0.00377 0.00011 0.00296 AL3 4 0.500000 0.500000 0.384781 10.50000 0.02700 0.02965 = 0.02448 0.00000 0.00000 0.00002 O2 3 0.567104 0.472404 0.417701 11.00000 0.02936 0.03596 = 0.01874 -0.00220 -0.00278 0.00676 AFIX 43 H2 2 0.575728 0.502863 0.436965 11.00000 -1.20000 AFIX 0 O3 3 0.645681 0.403609 0.366614 11.00000 0.05137 0.05216 = 0.03148 0.00095 0.01000 0.01145 O1 3 0.601981 0.366756 0.464985 11.00000 0.02672 0.03788 = 0.02026 0.00674 -0.00514 -0.00138 AFIX 43 H1 2 0.555668 0.370706 0.472450 11.00000 -1.20000 AFIX 0 O4 3 0.559787 0.475623 0.345344 11.00000 0.04495 0.06639 = 0.02809 0.00414 0.00431 0.02325 C1 1 0.614930 0.440971 0.341471 11.00000 0.03845 0.04524 = 0.02772 0.00925 0.00464 0.00660 C26 1 0.774207 0.630001 0.140474 11.00000 0.12767 0.03876 = 0.03344 0.00811 0.00918 0.00912 AFIX 43 H26 2 0.771066 0.629947 0.165798 11.00000 -1.20000 AFIX 0 C23 1 0.773907 0.631823 0.067625 11.00000 0.09270 0.03540 = 0.04401 0.00457 0.01380 -0.00978 AFIX 43 H23 2 0.769872 0.631729 0.042336 11.00000 -1.20000 AFIX 0 C20 1 0.980229 0.152527 0.110777 11.00000 0.04733 0.00420 = 0.03739 0.00221 0.01024 -0.00412 C25 1 0.785081 0.693001 0.123199 11.00000 0.11896 0.04079 = 0.02974 0.00500 0.00536 -0.00088 AFIX 43 H25 2 0.791274 0.734087 0.136388 11.00000 -1.20000 AFIX 0 C22 1 0.767177 0.571011 0.086276 11.00000 0.13128 0.03279 = 0.04562 0.00732 0.02277 -0.00850 AFIX 43 H22 2 0.761915 0.529914 0.072988 11.00000 -1.20000 AFIX 0 C24 1 0.786443 0.692809 0.085328 11.00000 0.06302 0.03647 = 0.03605 0.00366 0.00342 -0.00124 C27 1 0.806179 0.761657 0.067800 11.00000 0.03526 0.03238 = 0.03159 0.00971 -0.00199 0.00528 C17 1 0.936563 0.207313 0.121162 11.00000 0.05789 0.03101 = 0.03297 0.00959 0.01386 0.00374 C7 1 0.616817 0.472687 0.275966 11.00000 0.07480 0.08309 = 0.04954 0.01942 0.02337 0.03953 AFIX 43 H7 2 0.576212 0.498267 0.280079 11.00000 -1.20000 AFIX 0 C21 1 0.767665 0.566731 0.122441 11.00000 0.07685 0.03920 = 0.03890 0.00531 0.02423 0.01153 C5 1 0.702772 0.436366 0.234013 11.00000 0.07860 0.04118 = 0.03837 0.01493 0.01304 0.01585 C16 1 0.869632 0.201191 0.137887 11.00000 0.06565 0.02649 = 0.07827 0.00603 0.03567 -0.00107 AFIX 43 H16 2 0.853805 0.156364 0.143239 11.00000 -1.20000 AFIX 0 C8 1 0.733609 0.436727 0.198166 11.00000 0.08381 0.04515 = 0.05215 0.02274 0.02279 0.01841 C2 1 0.645978 0.433246 0.304894 11.00000 0.03507 0.04297 = 0.03798 0.00638 0.01125 0.00387 C18 1 0.956696 0.279431 0.113518 11.00000 0.06770 0.03972 = 0.05670 0.00546 0.03250 0.00576 AFIX 43 H18 2 0.998478 0.287720 0.101272 11.00000 -1.20000 AFIX 0 C3 1 0.700915 0.392397 0.297436 11.00000 0.06777 0.07934 = 0.04397 0.02840 0.02014 0.03463 AFIX 43 H3 2 0.718873 0.362316 0.315037 11.00000 -1.20000 AFIX 0 C4 1 0.730667 0.395760 0.262866 11.00000 0.08420 0.07615 = 0.04116 0.02084 0.02806 0.03987 AFIX 43 H4 2 0.771028 0.369977 0.258455 11.00000 -1.20000 AFIX 0 C14 1 0.848852 0.323537 0.140003 11.00000 0.07551 0.03717 = 0.06214 0.00598 0.04023 -0.00040 C6 1 0.645731 0.474040 0.243428 11.00000 0.09453 0.08231 = 0.03711 0.02666 0.02621 0.05572 AFIX 43 H6 2 0.625701 0.502696 0.225789 11.00000 -1.20000 AFIX 0 C13 1 0.737432 0.498488 0.176692 11.00000 0.13900 0.04381 = 0.05357 0.01412 0.05198 0.03327 AFIX 43 H13 2 0.720243 0.540030 0.186370 11.00000 -1.20000 AFIX 0 C19 1 0.917245 0.334315 0.123475 11.00000 0.09073 0.02884 = 0.08700 0.00498 0.04770 0.00904 AFIX 43 H19 2 0.933729 0.379521 0.119787 11.00000 -1.20000 AFIX 0 C10 1 0.807248 0.383856 0.151582 11.00000 0.08336 0.04922 = 0.05221 0.01777 0.03968 0.01932 C15 1 0.830512 0.251008 0.145943 11.00000 0.05949 0.03329 = 0.07427 0.01364 0.03041 0.00917 AFIX 43 H15 2 0.787264 0.241030 0.156317 11.00000 -1.20000 AFIX 0 C12 1 0.765035 0.499210 0.142801 11.00000 0.09977 0.04464 = 0.04567 0.01277 0.02886 0.02326 C11 1 0.803101 0.444586 0.130862 11.00000 0.07534 0.04671 = 0.03925 0.01004 0.02964 0.00898 AFIX 43 H11 2 0.826661 0.447494 0.108714 11.00000 -1.20000 AFIX 0 C9 1 0.771327 0.379521 0.186042 11.00000 0.08815 0.03874 = 0.03805 0.01166 0.02764 0.01723 AFIX 43 H9 2 0.773449 0.338883 0.199939 11.00000 -1.20000 AFIX 0 O8 3 0.823659 0.809750 0.087958 11.00000 0.05747 0.02659 = 0.02845 -0.00580 -0.00075 0.00138 O10 3 0.733547 0.396565 0.482059 11.00000 0.03227 0.05424 = 0.03294 0.00553 0.00351 -0.00152 O5 3 1.045645 0.166002 0.098586 11.00000 0.04339 0.02441 = 0.03787 0.00090 0.01602 -0.00320 O6 3 0.960466 0.091428 0.117025 11.00000 0.03567 0.04735 = 0.04827 -0.01379 0.00504 0.01460 O9 3 0.704674 0.438903 0.428333 11.00000 0.03877 0.04339 = 0.04381 0.01801 0.00034 -0.00387 O7 3 0.802964 0.762649 0.032200 11.00000 0.05464 0.04615 = 0.02187 0.00481 -0.00657 -0.00788 C28 1 0.749272 0.429482 0.453964 11.00000 0.02850 0.04390 = 0.03205 -0.00197 -0.00175 -0.00122 C6G 1 0.849340 0.477759 0.419926 11.00000 0.02928 0.10615 = 0.08364 0.02615 -0.00937 -0.00845 AFIX 43 H6G 2 0.820724 0.483695 0.399642 11.00000 -1.20000 AFIX 0 C1G 1 0.822450 0.452349 0.450478 11.00000 0.03352 0.05658 = 0.04457 -0.00526 -0.00121 -0.01106 C5G 1 0.920015 0.495789 0.417686 11.00000 0.04186 0.17360 = 0.07477 0.01404 -0.01002 -0.02745 AFIX 43 H5G 2 0.939281 0.511528 0.395881 11.00000 -1.20000 AFIX 0 C2G 1 0.865283 0.440102 0.479140 11.00000 0.04812 0.21826 = 0.06542 0.04478 -0.01244 -0.03689 AFIX 43 H2G 2 0.847402 0.419070 0.500032 11.00000 -1.20000 AFIX 0 C4G 1 0.959539 0.489749 0.448003 11.00000 0.02797 0.23077 = 0.06007 0.01991 -0.00864 -0.02798 C3G 1 0.936510 0.458666 0.477879 11.00000 0.02066 0.20500 = 0.06017 0.01930 -0.00874 -0.01970 AFIX 43 H3G 2 0.966254 0.449387 0.497363 11.00000 -1.20000 AFIX 0 HKLF 4 REM P5_25kev_0m in P42212 #94 REM R1 = 0.0361 for 4987 Fo > 4sig(Fo) and 0.0487 for all 6198 data REM 416 parameters refined using 378 restraints END WGHT 0.0401 0.0000 REM Highest difference peak 0.125, deepest hole -0.142, 1-sigma level 0.020 Q1 1 0.5000 0.5000 0.4175 10.50000 0.05 0.12 Q2 1 0.6751 0.5400 0.2340 11.00000 0.05 0.10 Q3 1 0.6493 0.5477 0.2436 11.00000 0.05 0.10 Q4 1 1.0904 0.1632 0.1066 11.00000 0.05 0.10 Q5 1 0.8471 0.8377 0.1169 11.00000 0.05 0.10 Q6 1 0.5958 0.2818 0.4728 11.00000 0.05 0.10 Q7 1 1.0080 0.1884 0.1117 11.00000 0.05 0.09 Q8 1 0.9734 0.1426 0.1193 11.00000 0.05 0.09 Q9 1 0.5576 0.3915 0.4180 11.00000 0.05 0.09 Q10 1 0.8013 0.3838 0.5010 11.00000 0.05 0.09 Q11 1 0.5309 0.3629 0.4735 11.00000 0.05 0.08 Q12 1 0.8880 0.4423 0.5170 11.00000 0.05 0.08 Q13 1 0.7816 0.5284 0.2073 11.00000 0.05 0.08 Q14 1 0.7432 0.7445 0.0741 11.00000 0.05 0.08 Q15 1 0.9313 0.3279 0.0849 11.00000 0.05 0.08 Q16 1 0.9372 0.1676 0.1605 11.00000 0.05 0.08 Q17 1 0.7015 0.3805 0.4169 11.00000 0.05 0.07 Q18 1 0.7666 0.4338 0.5383 11.00000 0.05 0.07 Q19 1 0.6339 0.4671 0.4161 11.00000 0.05 0.07 Q20 1 0.6185 0.4761 0.2196 11.00000 0.05 0.07 ; _shelx_res_checksum 18487 _shelx_hkl_file ; 0 1 0 0.05 0.05 0 -1 0 0.05 0.07 0 -2 0 30.28 1.77 0 2 0 32.89 1.78 1 2 0 451.98 21.04 -1 2 0 364.96 20.92 1 -2 0 380.29 20.91 -1 -2 0 432.24 21.01 0 3 0 0.08 0.20 0 -3 0 -0.02 0.20 -1 3 0 42.07 2.49 1 3 0 43.75 2.58 -1 -3 0 46.20 2.60 1 -3 0 46.83 2.50 0 4 0 8.30 0.76 0 -4 0 8.31 0.76 1 -4 0 0.16 0.21 1 4 0 -0.01 0.24 -1 -4 0 -0.12 0.34 -1 4 0 0.02 0.21 2 4 0 203.60 11.52 -2 -4 0 221.66 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18 6 8 -0.8542 -3.3471 18 6 9 -2.5953 -3.7307 18 6 10 -5.4524 -1.1847 18 6 11 -0.0055 -1.4079 18 6 12 1.8654 0.1096 18 7 0 -8.9263 0.0000 18 7 1 5.4687 -4.5269 18 7 2 -1.4845 5.7236 18 7 3 4.4654 0.0755 18 7 4 -3.8224 5.4137 18 7 5 -0.6772 -1.0600 18 7 6 -5.3854 0.9720 18 7 7 0.1960 -1.6417 18 7 8 0.0021 3.3345 18 7 9 5.1223 3.5472 18 7 10 -0.9046 3.4737 18 8 0 -4.5417 -0.0000 18 8 1 6.3635 -0.7576 18 8 2 -0.7749 -7.9079 18 8 3 -3.6123 4.4903 18 8 4 3.5626 1.5944 18 8 5 5.0128 0.4198 18 8 6 4.1715 -10.7481 18 8 7 4.1120 0.8670 19 0 1 0.5658 0.0000 19 0 2 -0.0000 -2.9741 19 0 3 -6.5973 0.0000 19 0 4 0.0000 2.4635 19 0 5 -0.5979 -0.0000 19 0 6 0.0000 4.9524 19 0 7 -6.4621 0.0000 19 0 8 0.0000 0.7616 19 0 9 2.1405 0.0000 19 0 10 -0.0000 -1.0725 19 0 11 -0.6411 -0.0000 19 0 12 -0.0000 -2.9536 19 1 0 -4.2727 -0.0000 19 1 1 1.1314 0.6356 19 1 2 -5.4595 3.5332 19 1 3 -3.7830 -5.8433 19 1 4 -1.1103 1.6820 19 1 5 -5.9639 -1.8544 19 1 6 3.5715 -0.0037 19 1 7 0.4667 -1.0502 19 1 8 1.9459 -0.4520 19 1 9 -2.0617 0.6468 19 1 10 1.1696 -0.3944 19 1 11 1.5141 1.0452 19 1 12 0.0715 1.1077 19 2 0 1.8967 -0.0000 19 2 1 2.4326 -0.4308 19 2 2 -3.0685 -4.5128 19 2 3 2.5513 -1.2063 19 2 4 -3.3970 -0.0863 19 2 5 -0.1488 -2.1614 19 2 6 0.0917 -9.1725 19 2 7 1.1354 -3.9591 19 2 8 1.8568 -0.3397 19 2 9 -2.1587 2.3305 19 2 10 6.3765 -1.4089 19 2 11 1.6664 4.7445 19 2 12 -4.2432 2.2517 19 3 0 4.0270 -0.0000 19 3 1 -3.4385 -1.7254 19 3 2 -3.7554 3.5134 19 3 3 -0.1068 1.4677 19 3 4 -1.3292 0.6176 19 3 5 -1.5391 4.5711 19 3 6 0.4522 4.4362 19 3 7 4.2477 -0.9702 19 3 8 -2.8740 -1.1610 19 3 9 1.4851 -2.1371 19 3 10 2.4600 2.5939 19 3 11 3.0663 -3.0115 19 4 0 8.3712 0.0000 19 4 1 5.8538 -4.5338 19 4 2 -4.5764 0.1111 19 4 3 3.4657 2.4347 19 4 4 3.7204 -1.8260 19 4 5 2.3462 1.6690 19 4 6 -0.1322 1.1133 19 4 7 -2.5704 -7.2620 19 4 8 -1.2754 3.9637 19 4 9 -2.1896 -1.3585 19 4 10 0.7694 -1.6077 19 5 0 12.2942 0.0000 19 5 1 0.8620 -1.6916 19 5 2 -4.4976 1.4483 19 5 3 1.8337 -0.5645 19 5 4 0.3729 -2.0554 19 5 5 5.1015 1.7328 19 5 6 -2.0865 3.5912 19 5 7 -0.1492 -1.0497 19 5 8 -0.7881 1.3700 19 6 0 2.9312 -0.0000 19 6 1 1.6864 0.7487 19 6 2 -4.8195 0.6305 19 6 3 -2.3317 1.4821 19 6 4 -1.7742 2.6935 19 6 5 0.0205 -3.4829 20 0 0 -8.1308 -0.0000 20 0 1 0.0000 1.2346 20 0 2 -5.5593 0.0000 20 0 3 0.0000 1.5633 20 0 4 -1.6976 -0.0000 20 1 0 -3.3897 -0.0000 20 1 1 3.2448 -1.7721 20 1 2 0.1594 0.5649 20 1 3 1.3760 -3.3678 20 2 0 -0.8657 -0.0000 20 2 1 -2.9991 -2.6161 0 0 0 0.0 0.0 ; _shelx_fab_checksum 84430 _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 0.66395(6) 0.33605(6) 0.5000 0.0268(4) Uani 1 2 d S TU P . . Al2 Al 0.61963(7) 0.39078(7) 0.41693(2) 0.0294(3) Uani 1 1 d . U . . . Al3 Al 0.5000 0.5000 0.38478(3) 0.0270(4) Uani 1 2 d S TU P . . O2 O 0.56710(13) 0.47240(13) 0.41770(5) 0.0280(7) Uani 1 1 d . U . . . H2 H 0.5757 0.5029 0.4370 0.034 Uiso 1 1 calc R U . . . O3 O 0.64568(16) 0.40361(16) 0.36661(6) 0.0450(9) Uani 1 1 d . U . . . O1 O 0.60198(13) 0.36676(13) 0.46498(5) 0.0283(7) Uani 1 1 d . U . . . H1 H 0.5557 0.3707 0.4725 0.034 Uiso 1 1 calc R U . . . O4 O 0.55979(16) 0.47562(17) 0.34534(6) 0.0465(9) Uani 1 1 d . U . . . C1 C 0.6149(2) 0.4410(3) 0.34147(9) 0.0371(12) Uani 1 1 d . U . . . C26 C 0.7742(4) 0.6300(2) 0.14047(10) 0.0666(19) Uani 1 1 d . U . . . H26 H 0.7711 0.6299 0.1658 0.080 Uiso 1 1 calc R U . . . C23 C 0.7739(3) 0.6318(2) 0.06762(11) 0.0574(16) Uani 1 1 d . U . . . H23 H 0.7699 0.6317 0.0423 0.069 Uiso 1 1 calc R U . . . C20 C 0.9802(3) 0.1525(2) 0.11078(10) 0.0296(12) Uani 1 1 d . U . . . C25 C 0.7851(3) 0.6930(2) 0.12320(9) 0.0632(17) Uani 1 1 d . U . . . H25 H 0.7913 0.7341 0.1364 0.076 Uiso 1 1 calc R U . . . C22 C 0.7672(3) 0.5710(2) 0.08628(10) 0.0699(19) Uani 1 1 d . U . . . H22 H 0.7619 0.5299 0.0730 0.084 Uiso 1 1 calc R U . . . C24 C 0.7864(3) 0.6928(2) 0.08533(10) 0.0452(13) Uani 1 1 d . U . . . C27 C 0.8062(2) 0.7617(2) 0.06780(9) 0.0331(11) Uani 1 1 d . U . . . C17 C 0.9366(3) 0.2073(2) 0.12116(9) 0.0406(12) Uani 1 1 d . U . . . C7 C 0.6168(3) 0.4727(3) 0.27597(10) 0.0691(17) Uani 1 1 d . U . . . H7 H 0.5762 0.4983 0.2801 0.083 Uiso 1 1 calc R U . . . C21 C 0.7677(3) 0.5667(2) 0.12244(10) 0.0516(14) Uani 1 1 d . U . . . C5 C 0.7028(3) 0.4364(2) 0.23401(10) 0.0527(14) Uani 1 1 d . U . . . C16 C 0.8696(3) 0.2012(3) 0.13789(12) 0.0568(15) Uani 1 1 d . U . . . H16 H 0.8538 0.1564 0.1432 0.068 Uiso 1 1 calc R U . . . C8 C 0.7336(3) 0.4367(3) 0.19817(11) 0.0604(16) Uani 1 1 d . U . . . C2 C 0.6460(2) 0.4332(2) 0.30489(10) 0.0387(11) Uani 1 1 d . U . . . C18 C 0.9567(3) 0.2794(2) 0.11352(11) 0.0547(15) Uani 1 1 d . U . . . H18 H 0.9985 0.2877 0.1013 0.066 Uiso 1 1 calc R U . . . C3 C 0.7009(3) 0.3924(3) 0.29744(10) 0.0637(17) Uani 1 1 d . U . . . H3 H 0.7189 0.3623 0.3150 0.076 Uiso 1 1 calc R U . . . C4 C 0.7307(3) 0.3958(3) 0.26287(10) 0.0672(17) Uani 1 1 d . U . . . H4 H 0.7710 0.3700 0.2585 0.081 Uiso 1 1 calc R U . . . C14 C 0.8489(3) 0.3235(3) 0.14000(12) 0.0583(16) Uani 1 1 d . U . . . C6 C 0.6457(3) 0.4740(3) 0.24343(10) 0.0713(19) Uani 1 1 d . U . . . H6 H 0.6257 0.5027 0.2258 0.086 Uiso 1 1 calc R U . . . C13 C 0.7374(3) 0.4985(3) 0.17669(10) 0.079(2) Uani 1 1 d . U . . . H13 H 0.7202 0.5400 0.1864 0.095 Uiso 1 1 calc R U . . . C19 C 0.9172(3) 0.3343(3) 0.12348(12) 0.0689(17) Uani 1 1 d . U . . . H19 H 0.9337 0.3795 0.1198 0.083 Uiso 1 1 calc R U . . . C10 C 0.8072(3) 0.3839(3) 0.15158(11) 0.0616(16) Uani 1 1 d . U . . . C15 C 0.8305(3) 0.2510(3) 0.14594(12) 0.0557(15) Uani 1 1 d . U . . . H15 H 0.7873 0.2410 0.1563 0.067 Uiso 1 1 calc R U . . . C12 C 0.7650(3) 0.4992(3) 0.14280(10) 0.0634(17) Uani 1 1 d . U . . . C11 C 0.8031(3) 0.4446(2) 0.13086(10) 0.0538(15) Uani 1 1 d . U . . . H11 H 0.8267 0.4475 0.1087 0.065 Uiso 1 1 calc R U . . . C9 C 0.7713(3) 0.3795(2) 0.18604(10) 0.0550(15) Uani 1 1 d . U . . . H9 H 0.7734 0.3389 0.1999 0.066 Uiso 1 1 calc R U . . . O8 O 0.82366(16) 0.80975(14) 0.08796(6) 0.0375(8) Uani 1 1 d . U . . . O10 O 0.73355(14) 0.39656(16) 0.48206(6) 0.0398(8) Uani 1 1 d . U . . . O5 O 1.04565(15) 0.16600(15) 0.09859(6) 0.0352(8) Uani 1 1 d . U . . . O6 O 0.96047(17) 0.09143(16) 0.11703(6) 0.0438(9) Uani 1 1 d . . . . . O9 O 0.70467(15) 0.43890(16) 0.42833(6) 0.0420(8) Uani 1 1 d . U . . . O7 O 0.80296(15) 0.76265(15) 0.03220(5) 0.0409(8) Uani 1 1 d . U . . . C28 C 0.7493(2) 0.4295(2) 0.45396(10) 0.0348(12) Uani 1 1 d . U . . . C6G C 0.8493(3) 0.4778(4) 0.41993(14) 0.0730(19) Uani 1 1 d . U . . . H6G H 0.8207 0.4837 0.3996 0.088 Uiso 1 1 calc R U . . . C1G C 0.8224(2) 0.4523(3) 0.45048(11) 0.0449(13) Uani 1 1 d . U . . . C5G C 0.9200(3) 0.4958(4) 0.41769(14) 0.097(3) Uani 1 1 d . U . . . H5G H 0.9393 0.5115 0.3959 0.116 Uiso 1 1 calc R U . . . C2G C 0.8653(3) 0.4401(5) 0.47914(13) 0.111(3) Uani 1 1 d . U . . . H2G H 0.8474 0.4191 0.5000 0.133 Uiso 1 1 calc R U . . . C4G C 0.9595(2) 0.4897(6) 0.44800(12) 0.106(3) Uani 1 1 d . U . . . C3G C 0.9365(2) 0.4587(4) 0.47788(12) 0.095(3) Uani 1 1 d . U . . . H3G H 0.9663 0.4494 0.4974 0.114 Uiso 1 1 calc R U . . . 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 0.0278(6) 0.0278(6) 0.0248(7) -0.0012(6) -0.0012(6) -0.0026(12) Al2 0.0319(8) 0.0329(7) 0.0235(5) 0.0038(6) 0.0001(6) 0.0030(10) Al3 0.0270(10) 0.0297(10) 0.0245(7) 0.000 0.000 0.0000(14) O2 0.0294(15) 0.0360(16) 0.0187(10) -0.0022(11) -0.0028(11) 0.0068(19) O3 0.0514(19) 0.0522(19) 0.0315(13) 0.0010(14) 0.0100(14) 0.011(2) O1 0.0267(15) 0.0379(16) 0.0203(11) 0.0067(11) -0.0051(11) -0.001(2) O4 0.0449(18) 0.066(2) 0.0281(12) 0.0041(14) 0.0043(14) 0.023(2) C1 0.038(3) 0.045(3) 0.0277(19) 0.009(2) 0.005(2) 0.007(3) C26 0.128(6) 0.039(3) 0.033(2) 0.008(2) 0.009(3) 0.009(4) C23 0.093(5) 0.035(3) 0.044(2) 0.005(2) 0.014(3) -0.010(4) C20 0.047(3) 0.004(2) 0.037(2) 0.0022(19) 0.010(2) -0.004(3) C25 0.119(5) 0.041(3) 0.0297(19) 0.005(2) 0.005(3) -0.001(4) C22 0.131(6) 0.033(3) 0.046(2) 0.007(2) 0.023(3) -0.008(4) C24 0.063(4) 0.036(2) 0.036(2) 0.004(2) 0.003(2) -0.001(3) C27 0.035(3) 0.032(2) 0.0316(19) 0.0097(19) -0.002(2) 0.005(3) C17 0.058(3) 0.031(3) 0.0330(19) 0.010(2) 0.014(2) 0.004(3) C7 0.075(4) 0.083(4) 0.050(2) 0.019(3) 0.023(3) 0.040(5) C21 0.077(4) 0.039(3) 0.039(2) 0.005(2) 0.024(3) 0.012(3) C5 0.079(4) 0.041(3) 0.038(2) 0.015(2) 0.013(2) 0.016(4) C16 0.066(4) 0.026(3) 0.078(3) 0.006(3) 0.036(3) -0.001(4) C8 0.084(4) 0.045(3) 0.052(2) 0.023(2) 0.023(3) 0.018(4) C2 0.035(3) 0.043(3) 0.038(2) 0.006(2) 0.011(2) 0.004(3) C18 0.068(4) 0.040(3) 0.057(2) 0.005(2) 0.033(3) 0.006(4) C3 0.068(3) 0.079(4) 0.044(2) 0.028(3) 0.020(2) 0.035(4) C4 0.084(4) 0.076(4) 0.041(2) 0.021(2) 0.028(2) 0.040(4) C14 0.076(4) 0.037(3) 0.062(3) 0.006(2) 0.040(3) 0.000(4) C6 0.095(4) 0.082(4) 0.037(2) 0.027(3) 0.026(3) 0.056(5) C13 0.139(6) 0.044(3) 0.054(2) 0.014(2) 0.052(3) 0.033(4) C19 0.091(4) 0.029(3) 0.087(3) 0.005(3) 0.048(3) 0.009(4) C10 0.083(4) 0.049(3) 0.052(2) 0.018(2) 0.040(3) 0.019(4) C15 0.059(4) 0.033(3) 0.074(3) 0.014(2) 0.030(3) 0.009(4) C12 0.100(5) 0.045(3) 0.046(2) 0.013(2) 0.029(3) 0.023(4) C11 0.075(4) 0.047(3) 0.039(2) 0.010(2) 0.030(3) 0.009(4) C9 0.088(4) 0.039(3) 0.038(2) 0.012(2) 0.028(3) 0.017(4) O8 0.057(2) 0.0266(16) 0.0284(12) -0.0058(13) -0.0008(15) 0.001(2) O10 0.0323(17) 0.0542(19) 0.0329(12) 0.0055(14) 0.0035(13) -0.002(2) O5 0.0434(19) 0.0244(17) 0.0379(13) 0.0009(13) 0.0160(13) -0.003(2) O6 0.0357(19) 0.047(2) 0.0483(15) -0.0138(15) 0.0050(14) 0.015(3) O9 0.0388(17) 0.0434(19) 0.0438(14) 0.0180(15) 0.0003(14) -0.004(2) O7 0.0546(19) 0.0462(18) 0.0219(11) 0.0048(12) -0.0066(13) -0.008(2) C28 0.029(2) 0.044(3) 0.0320(19) -0.002(2) -0.0017(19) -0.001(3) C6G 0.029(3) 0.106(5) 0.084(3) 0.026(3) -0.009(2) -0.008(4) C1G 0.034(3) 0.057(3) 0.045(2) -0.005(2) -0.001(2) -0.011(3) C5G 0.042(3) 0.174(8) 0.075(3) 0.014(4) -0.010(3) -0.027(5) C2G 0.048(3) 0.218(9) 0.065(3) 0.045(4) -0.012(3) -0.037(5) C4G 0.028(3) 0.231(9) 0.060(3) 0.020(5) -0.009(3) -0.028(5) C3G 0.021(3) 0.205(9) 0.060(3) 0.019(4) -0.009(2) -0.020(5) 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 94.31(17) 8_666 . O1 Al1 O10 90.89(11) . . O1 Al1 O10 94.20(11) . 8_666 O1 Al1 O10 94.20(11) 8_666 . O1 Al1 O10 90.89(11) 8_666 8_666 O1 Al1 O7 90.96(11) . 6_645 O1 Al1 O7 173.15(12) . 2_645 O1 Al1 O7 90.96(11) 8_666 2_645 O1 Al1 O7 173.15(11) 8_666 6_645 O10 Al1 O10 172.5(2) . 8_666 O10 Al1 O7 90.10(12) 8_666 2_645 O10 Al1 O7 84.34(12) . 2_645 O10 Al1 O7 84.34(12) 8_666 6_645 O10 Al1 O7 90.10(12) . 6_645 O7 Al1 O7 84.15(17) 6_645 2_645 O2 Al2 O3 92.72(12) . . O2 Al2 O8 174.94(11) . 6_645 O2 Al2 O5 94.78(13) . 5_455 O2 Al2 O9 92.99(13) . . O1 Al2 O2 95.49(11) . . O1 Al2 O3 171.79(14) . . O1 Al2 O8 89.50(12) . 6_645 O1 Al2 O5 90.42(12) . 5_455 O1 Al2 O9 93.82(11) . . O8 Al2 O3 82.29(12) 6_645 . O8 Al2 O9 85.86(13) 6_645 . O5 Al2 O3 88.76(12) 5_455 . O5 Al2 O8 85.96(13) 5_455 6_645 O5 Al2 O9 170.75(14) 5_455 . O9 Al2 O3 85.87(13) . . O2 Al3 O2 97.99(15) 3_665 . O2 Al3 O4 171.52(12) . 3_665 O2 Al3 O4 90.50(11) . . O2 Al3 O4 90.49(11) 3_665 3_665 O2 Al3 O4 171.51(12) 3_665 . O2 Al3 O6 92.08(12) . 5_455 O2 Al3 O6 90.53(12) . 6_655 O2 Al3 O6 92.08(12) 3_665 6_655 O2 Al3 O6 90.53(12) 3_665 5_455 O4 Al3 O4 81.02(17) 3_665 . O4 Al3 O6 87.71(14) . 6_655 O4 Al3 O6 89.27(13) 3_665 6_655 O4 Al3 O6 89.27(13) . 5_455 O4 Al3 O6 87.71(14) 3_665 5_455 O6 Al3 O6 176.02(17) 5_455 6_655 Al3 O2 Al2 127.52(13) . . C1 O3 Al2 129.0(3) . . Al1 O1 Al2 128.63(15) . . C1 O4 Al3 136.2(2) . . O3 C1 C2 113.9(4) . . O4 C1 O3 126.0(3) . . O4 C1 C2 119.7(4) . . C25 C26 C21 124.0(3) . . C22 C23 C24 120.9(4) . . O5 C20 C17 120.1(4) . . O6 C20 C17 118.2(4) . . O6 C20 O5 121.2(5) . . C26 C25 C24 117.4(4) . . C21 C22 C23 123.8(4) . . C23 C24 C25 118.5(4) . . C23 C24 C27 126.1(3) . . C25 C24 C27 115.3(4) . . O8 C27 C24 117.7(3) . . O8 C27 O7 127.1(4) . . O7 C27 C24 115.2(4) . . C20 C17 C16 126.5(4) . . C20 C17 C18 120.0(4) . . C16 C17 C18 113.4(5) . . C6 C7 C2 121.6(5) . . C26 C21 C12 121.4(3) . . C22 C21 C26 115.0(4) . . C22 C21 C12 123.5(4) . . C4 C5 C8 122.0(5) . . C6 C5 C8 124.1(4) . . C6 C5 C4 113.9(4) . . C15 C16 C17 125.3(5) . . C13 C8 C5 122.0(5) . . C9 C8 C5 120.2(4) . . C9 C8 C13 116.9(4) . . C7 C2 C1 118.0(4) . . C3 C2 C1 124.1(4) . . C3 C2 C7 117.9(4) . . C19 C18 C17 122.6(5) . . C2 C3 C4 118.7(4) . . C3 C4 C5 123.5(5) . . C19 C14 C10 119.8(5) . . C15 C14 C19 114.6(5) . . C15 C14 C10 125.4(5) . . C7 C6 C5 124.1(5) . . C12 C13 C8 122.6(5) . . C18 C19 C14 120.5(5) . . C11 C10 C14 122.1(4) . . C11 C10 C9 120.0(5) . . C9 C10 C14 117.9(4) . . C16 C15 C14 123.5(5) . . C13 C12 C21 118.8(5) . . C11 C12 C21 119.4(4) . . C11 C12 C13 120.2(4) . . C12 C11 C10 120.1(4) . . C8 C9 C10 119.0(4) . . C27 O8 Al2 135.3(3) . 6_655 C28 O10 Al1 140.5(3) . . C20 O5 Al2 133.5(3) . 5 C20 O6 Al3 137.0(4) . 5 C28 O9 Al2 131.1(3) . . C27 O7 Al1 127.1(3) . 4_564 O10 C28 O9 121.1(4) . . O10 C28 C1G 116.9(4) . . O9 C28 C1G 121.8(4) . . C1G C6G C5G 121.0(5) . . C6G C1G C28 123.5(4) . . C6G C1G C2G 119.0(5) . . C2G C1G C28 117.2(4) . . C4G C5G C6G 118.2(5) . . C1G C2G C3G 121.1(5) . . C5G C4G C4G 121.5(4) . 3_765 C3G C4G C5G 122.3(5) . . C3G C4G C4G 115.7(4) . 3_765 C4G C3G C2G 117.6(5) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.843(2) 8_666 Al1 O1 1.843(2) . Al1 O10 1.882(3) 8_666 Al1 O10 1.882(3) . Al1 O7 1.940(3) 2_645 Al1 O7 1.940(3) 6_645 Al2 O2 1.856(3) . Al2 O3 1.926(2) . Al2 O1 1.851(2) . Al2 O8 1.900(3) 6_645 Al2 O5 1.872(3) 5_455 Al2 O9 1.915(3) . Al3 O2 1.839(2) 3_665 Al3 O2 1.839(2) . Al3 O4 1.901(3) 3_665 Al3 O4 1.901(3) . Al3 O6 1.906(3) 6_655 Al3 O6 1.906(3) 5_455 O3 C1 1.306(5) . O4 C1 1.253(5) . C1 C2 1.474(5) . C26 C25 1.377(6) . C26 C21 1.384(6) . C23 C22 1.355(6) . C23 C24 1.356(6) . C20 C17 1.393(6) . C20 O5 1.353(6) . C20 O6 1.249(5) . C25 C24 1.388(5) . C22 C21 1.328(5) . C24 C27 1.513(6) . C27 O8 1.226(5) . C27 O7 1.306(4) . C17 C16 1.424(7) . C17 C18 1.459(6) . C7 C2 1.416(6) . C7 C6 1.315(5) . C21 C12 1.492(6) . C5 C8 1.440(6) . C5 C4 1.416(6) . C5 C6 1.352(6) . C16 C15 1.247(6) . C8 C13 1.421(6) . C8 C9 1.384(6) . C2 C3 1.337(6) . C18 C19 1.343(6) . C3 C4 1.390(5) . C14 C19 1.456(7) . C14 C10 1.464(7) . C14 C15 1.447(7) . C13 C12 1.350(5) . C10 C11 1.390(6) . C10 C9 1.440(5) . C12 C11 1.346(6) . O8 Al2 1.900(3) 6_655 O10 C28 1.244(4) . O5 Al2 1.872(3) 5 O6 Al3 1.906(3) 5 O9 C28 1.281(4) . O7 Al1 1.940(3) 4_564 C28 C1G 1.472(6) . C6G C1G 1.324(6) . C6G C5G 1.397(7) . C1G C2G 1.352(6) . C5G C4G 1.349(6) . C2G C3G 1.408(7) . C4G C4G 1.596(10) 3_765 C4G C3G 1.321(7) . 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 -0.562 -0.776 -0.048 9023.6 10519.3