#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519539.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_4519539 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_4.71 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 18.933(3) _cell_length_b 18.933(3) _cell_length_c 36.424(4) _cell_measurement_reflns_used 3189 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 14.87 _cell_measurement_theta_min 2.29 _cell_volume 13056(3) _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 0.606 _diffrn_measured_fraction_theta_max 0.884 _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 0.0907 _diffrn_reflns_av_unetI/netI 0.1085 _diffrn_reflns_Laue_measured_fraction_full 0.606 _diffrn_reflns_Laue_measured_fraction_max 0.884 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 18321 _diffrn_reflns_point_group_measured_fraction_full 0.595 _diffrn_reflns_point_group_measured_fraction_max 0.881 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 15.128 _diffrn_reflns_theta_min 0.846 _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 0.6258 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1144 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.8412. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.655 _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 0.166 _refine_diff_density_min -0.272 _refine_diff_density_rms 0.031 _refine_ls_abs_structure_details ; Flack x determined using 1632 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 1.9(5) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 416 _refine_ls_number_reflns 7030 _refine_ls_number_restraints 387 _refine_ls_restrained_S_all 0.935 _refine_ls_R_factor_all 0.0812 _refine_ls_R_factor_gt 0.0519 _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^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1226 _refine_ls_wR_factor_ref 0.1347 _reflns_Friedel_coverage 0.742 _reflns_Friedel_fraction_full 0.580 _reflns_Friedel_fraction_max 0.876 _reflns_number_gt 4836 _reflns_number_total 7030 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_BPDC_4.71GPa _cod_original_cell_volume 13056(4) _cod_database_code 4519539 _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 0.6258 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 4.71 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, O6, O9, O7, C28, C6G, H6G, C1G, C5G, H5G, C2G, C4G, C3G, 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, C3G, C2G, C7, C2, C3, C2, C5G, H5G, C5G, C4G, C4G, C3G, C3G, 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, O6, 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 P9_25kev_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 18.9325 18.9325 36.4235 90 90 90 ZERR 8 0.0027 0.0027 0.004 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 O6 O9 O7 C28 C6G H6G C1G C5G = H5G C2G C4G C3G 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 C3G C2G C7 C2 C3 C2 C5G H5G C5G C4G C4G C3G C3G 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 O6 C20 L.S. 24 PLAN 120 TEMP 23 BOND ACTA ABIN fmap 2 REM REM REM WGHT 0.059000 FVAR 0.09306 AL1 4 0.664238 0.335762 0.500000 10.50000 0.03564 0.03564 = 0.02702 -0.00308 -0.00308 0.00710 AL2 4 0.618268 0.387212 0.417006 11.00000 0.03005 0.03917 = 0.02886 0.00075 -0.00197 0.00454 AL3 4 0.500000 0.500000 0.385687 10.50000 0.03181 0.03587 = 0.02444 0.00000 0.00000 0.00497 O2 3 0.568091 0.470792 0.418446 11.00000 0.02967 0.03248 = 0.02468 -0.00462 -0.00518 0.01125 AFIX 43 H2 2 0.578269 0.501333 0.437731 11.00000 -1.20000 AFIX 0 O3 3 0.640478 0.396911 0.366057 11.00000 0.03424 0.04598 = 0.03792 0.00033 0.00746 0.00847 O1 3 0.600682 0.364759 0.465065 11.00000 0.02757 0.03816 = 0.02366 0.00563 -0.00654 0.00620 AFIX 43 H1 2 0.553942 0.368502 0.472674 11.00000 -1.20000 AFIX 0 O4 3 0.557677 0.471609 0.346115 11.00000 0.05833 0.07203 = 0.02555 0.00313 0.00547 0.02494 C1 1 0.612290 0.433441 0.340750 11.00000 0.04207 0.04579 = 0.02599 0.00468 0.01140 0.00879 C26 1 0.763051 0.626013 0.139546 11.00000 0.10030 0.04152 = 0.03704 0.00944 0.01200 0.00231 AFIX 43 H26 2 0.763031 0.624492 0.165067 11.00000 -1.20000 AFIX 0 C23 1 0.767716 0.631035 0.063805 11.00000 0.09751 0.04701 = 0.04208 0.00358 0.00936 -0.01111 AFIX 43 H23 2 0.768340 0.632514 0.038285 11.00000 -1.20000 AFIX 0 C20 1 0.976507 0.150965 0.109729 11.00000 0.04600 0.02903 = 0.02193 -0.00770 -0.00094 0.00229 C25 1 0.774036 0.689838 0.121879 11.00000 0.10380 0.04214 = 0.03854 0.00402 0.00883 -0.00869 AFIX 43 H25 2 0.777845 0.731490 0.135268 11.00000 -1.20000 AFIX 0 C22 1 0.754662 0.566244 0.082929 11.00000 0.10580 0.04258 = 0.04886 0.00459 0.01839 -0.00611 AFIX 43 H22 2 0.747922 0.525055 0.069465 11.00000 -1.20000 AFIX 0 C24 1 0.779237 0.690662 0.084125 11.00000 0.05835 0.04675 = 0.04280 -0.00046 0.01134 -0.00247 C27 1 0.802760 0.756508 0.066516 11.00000 0.05736 0.04152 = 0.03529 0.00803 0.00361 -0.01120 C17 1 0.931410 0.208822 0.118124 11.00000 0.05053 0.03342 = 0.03440 -0.00307 0.00911 -0.00045 C7 1 0.606960 0.472093 0.275897 11.00000 0.08458 0.07805 = 0.03416 0.01048 0.02253 0.04011 AFIX 43 H7 2 0.569643 0.502387 0.281165 11.00000 -1.20000 AFIX 0 C21 1 0.751889 0.563248 0.119481 11.00000 0.06425 0.04006 = 0.05403 0.00889 0.01541 0.00358 C5 1 0.687930 0.429651 0.232480 11.00000 0.08246 0.05373 = 0.04021 0.01530 0.02645 0.02367 C16 1 0.862726 0.201488 0.136699 11.00000 0.05535 0.02817 = 0.06551 -0.00296 0.02464 -0.00966 AFIX 43 H16 2 0.848993 0.156022 0.143215 11.00000 -1.20000 AFIX 0 C8 1 0.723836 0.431512 0.194990 11.00000 0.10164 0.04309 = 0.04207 0.01971 0.02951 0.02843 C2 1 0.638425 0.429120 0.304182 11.00000 0.04894 0.05813 = 0.04541 0.00273 0.00820 0.01550 C18 1 0.947699 0.281092 0.109669 11.00000 0.06148 0.04035 = 0.06847 0.00442 0.02524 -0.00190 AFIX 43 H18 2 0.989546 0.292169 0.097600 11.00000 -1.20000 AFIX 0 C3 1 0.694161 0.384257 0.293364 11.00000 0.10475 0.09510 = 0.05322 0.02472 0.03848 0.05227 AFIX 43 H3 2 0.712557 0.351158 0.309628 11.00000 -1.20000 AFIX 0 C4 1 0.719276 0.389884 0.260468 11.00000 0.08676 0.08110 = 0.05902 0.02274 0.03511 0.04126 AFIX 43 H4 2 0.760885 0.365936 0.255063 11.00000 -1.20000 AFIX 0 C14 1 0.836746 0.319114 0.135241 11.00000 0.06279 0.03759 = 0.04751 0.00260 0.02668 0.00242 C6 1 0.632678 0.467192 0.242268 11.00000 0.09098 0.08211 = 0.05675 0.01800 0.02783 0.04454 AFIX 43 H6 2 0.609681 0.492505 0.223940 11.00000 -1.20000 AFIX 0 C13 1 0.716372 0.492482 0.173225 11.00000 0.09173 0.05077 = 0.06355 0.01494 0.03814 0.03029 AFIX 43 H13 2 0.691469 0.531074 0.182279 11.00000 -1.20000 AFIX 0 C19 1 0.901977 0.333427 0.119292 11.00000 0.07183 0.03597 = 0.06202 0.00037 0.02722 0.00021 AFIX 43 H19 2 0.914735 0.380165 0.115076 11.00000 -1.20000 AFIX 0 C10 1 0.792683 0.376544 0.147980 11.00000 0.07831 0.03970 = 0.05292 0.01070 0.02661 0.01050 C15 1 0.824399 0.246543 0.143934 11.00000 0.06913 0.04004 = 0.07491 0.00643 0.03830 0.00708 AFIX 43 H15 2 0.782860 0.235043 0.156182 11.00000 -1.20000 AFIX 0 C12 1 0.745392 0.495483 0.138904 11.00000 0.07433 0.04371 = 0.05291 0.00899 0.02766 0.00812 C11 1 0.785047 0.440847 0.127047 11.00000 0.08117 0.04288 = 0.05663 0.00905 0.04196 0.01087 AFIX 43 H11 2 0.808248 0.444738 0.104633 11.00000 -1.20000 AFIX 0 C9 1 0.761781 0.373225 0.181986 11.00000 0.07312 0.04181 = 0.04590 0.00910 0.02426 0.01661 AFIX 43 H9 2 0.765994 0.332695 0.196245 11.00000 -1.20000 AFIX 0 O8 3 0.826278 0.804753 0.088056 11.00000 0.06582 0.04581 = 0.02823 0.00610 0.00389 -0.01570 O10 3 0.734825 0.394755 0.481463 11.00000 0.03178 0.07345 = 0.03685 0.00745 0.00049 -0.00067 O5 3 1.039588 0.166324 0.097195 11.00000 0.03754 0.03304 = 0.04119 -0.00063 0.01446 0.00417 O6 3 0.957559 0.089701 0.116188 11.00000 0.03500 0.02860 = 0.04627 -0.00542 0.01376 0.01012 O9 3 0.704596 0.435176 0.425794 11.00000 0.02721 0.05953 = 0.05407 0.00997 -0.00433 -0.01013 O7 3 0.801148 0.761860 0.032262 11.00000 0.07537 0.04761 = 0.02850 0.00695 -0.00335 -0.02248 C28 1 0.747691 0.427167 0.453704 11.00000 0.02893 0.06215 = 0.04976 -0.00191 -0.00226 0.00116 C6G 1 0.849355 0.476490 0.416674 11.00000 0.04522 0.12324 = 0.07393 0.00942 -0.00077 -0.01993 AFIX 43 H6G 2 0.820873 0.482604 0.396115 11.00000 -1.20000 AFIX 0 C1G 1 0.822299 0.448664 0.448496 11.00000 0.03685 0.09819 = 0.05341 -0.00618 0.00030 -0.01419 C5G 1 0.916538 0.494329 0.415915 11.00000 0.04871 0.12309 = 0.08434 -0.00620 0.00585 -0.01598 AFIX 43 H5G 2 0.935926 0.505057 0.393127 11.00000 -1.20000 AFIX 0 C2G 1 0.864677 0.442187 0.478506 11.00000 0.03293 0.26345 = 0.07586 0.03899 -0.01345 -0.03608 AFIX 43 H2G 2 0.844689 0.429302 0.500848 11.00000 -1.20000 AFIX 0 C4G 1 0.959999 0.498439 0.445477 11.00000 0.04211 0.21380 = 0.06043 -0.01177 0.00400 -0.03278 C3G 1 0.934758 0.453931 0.476722 11.00000 0.03663 0.32111 = 0.09878 0.05195 -0.01709 -0.05659 AFIX 43 H3G 2 0.965774 0.435344 0.494004 11.00000 -1.20000 AFIX 0 HKLF 4 REM P9_25kev_0m in P42212 #94 REM R1 = 0.0519 for 4836 Fo > 4sig(Fo) and 0.0812 for all 7030 data REM 416 parameters refined using 387 restraints END WGHT 0.0589 0.0000 REM Highest difference peak 0.166, deepest hole -0.272, 1-sigma level 0.031 Q1 1 0.5183 0.3623 0.4745 11.00000 0.05 0.17 Q2 1 0.6088 0.3806 0.4661 11.00000 0.05 0.16 Q3 1 0.7930 0.6385 0.1677 11.00000 0.05 0.15 Q4 1 0.8404 0.4995 0.3789 11.00000 0.05 0.14 Q5 1 0.6432 0.5182 0.3802 11.00000 0.05 0.14 Q6 1 1.0737 0.2603 0.0827 11.00000 0.05 0.14 Q7 1 0.9192 0.2593 0.0791 11.00000 0.05 0.13 Q8 1 1.0290 0.2862 0.1101 11.00000 0.05 0.13 Q9 1 0.8599 0.6602 0.1240 11.00000 0.05 0.13 Q10 1 0.8503 0.1789 0.1298 11.00000 0.05 0.13 Q11 1 0.7987 0.7756 0.1423 11.00000 0.05 0.13 Q12 1 0.6443 0.3919 0.4197 11.00000 0.05 0.12 Q13 1 0.7062 0.4444 0.4346 11.00000 0.05 0.12 Q14 1 0.8675 0.1995 0.1193 11.00000 0.05 0.12 Q15 1 0.8172 0.5262 0.4448 11.00000 0.05 0.11 Q16 1 0.7797 0.7094 0.1628 11.00000 0.05 0.11 Q17 1 0.9395 0.3444 0.0791 11.00000 0.05 0.11 Q18 1 0.7351 0.4263 0.3379 11.00000 0.05 0.11 Q19 1 0.8796 0.3911 0.5165 11.00000 0.05 0.11 Q20 1 0.6963 0.5063 0.4187 11.00000 0.05 0.11 Q21 1 0.5000 0.5000 0.2330 10.50000 0.05 0.11 Q22 1 0.6016 0.4510 0.2757 11.00000 0.05 0.11 Q23 1 0.5667 0.4722 0.2162 11.00000 0.05 0.10 Q24 1 0.7848 0.2173 0.1332 11.00000 0.05 0.10 Q25 1 0.8786 0.7479 0.1160 11.00000 0.05 0.10 Q26 1 0.5486 0.3794 0.3253 11.00000 0.05 0.10 Q27 1 0.7499 0.5826 0.0343 11.00000 0.05 0.10 Q28 1 0.8446 0.8234 0.0832 11.00000 0.05 0.10 Q29 1 1.0181 0.1634 0.0909 11.00000 0.05 0.10 Q30 1 1.0654 0.1342 0.0883 11.00000 0.05 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1.5663 5.6806 16 4 19 -4.9964 6.3619 16 4 20 -4.4632 2.7295 16 4 21 -0.7983 -2.9366 16 5 0 -17.5136 0.0000 16 5 1 4.1250 4.8199 16 5 2 -0.4839 -4.5259 16 5 3 -2.4129 5.7107 16 5 4 -0.3776 -4.3618 16 5 5 5.8492 -5.6154 16 5 6 5.6065 5.8721 16 5 7 7.6644 12.7500 16 5 8 -2.1166 -0.3550 16 5 9 7.9826 1.1942 16 5 10 8.0322 0.7341 16 5 11 -2.5812 -0.0467 16 5 12 3.4459 2.6981 16 5 13 -4.9711 7.3679 16 5 14 -2.0951 -1.0594 16 5 15 -7.5777 -5.6008 16 5 16 -0.3448 0.7315 16 5 17 -7.6945 3.9182 16 5 18 -6.5552 -3.8322 16 5 19 2.3910 -2.0183 16 5 20 4.2090 0.9572 16 6 0 -1.8407 -0.0000 16 6 1 10.0819 -5.4775 16 6 2 -6.7435 0.1785 16 6 3 -11.5234 0.7746 16 6 4 4.9768 7.7322 16 6 5 0.8425 -6.6607 16 6 6 -0.0076 6.9930 16 6 7 -0.3236 -5.4779 16 6 8 6.3394 -0.1848 16 6 9 9.4841 -5.1532 16 6 10 -10.5159 4.2897 16 6 11 6.8530 3.2407 16 6 12 3.2100 -0.0845 16 6 13 0.8512 -3.8004 16 6 14 0.2090 2.0059 16 6 15 4.6962 0.4553 16 6 16 -0.6316 0.6845 16 6 17 -0.2766 0.0074 16 6 18 2.3283 -2.6012 16 6 19 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-1.7194 16 9 14 5.6988 -0.4992 16 10 11 -9.1351 -13.5043 16 10 12 -4.3067 -4.9884 17 0 1 6.2696 0.0000 17 0 2 0.0000 11.2522 17 0 3 -3.6121 0.0000 17 0 4 -0.0000 -0.7218 17 0 5 -9.9437 0.0000 17 0 6 -0.0000 -6.0220 17 0 7 0.9265 -0.0000 17 0 8 -0.0000 -2.9905 17 0 9 1.9823 0.0000 17 0 10 0.0000 0.2231 17 0 11 5.3251 0.0000 17 0 12 -0.0000 -1.3519 17 0 13 -2.6238 0.0000 17 0 14 -0.0000 -11.6559 17 0 15 2.9012 0.0000 17 0 16 -0.0000 -1.0455 17 0 17 0.4735 0.0000 17 0 18 -0.0000 -7.2074 17 0 19 4.3144 0.0000 17 1 0 -15.4349 0.0000 17 1 1 1.9836 -0.1467 17 1 2 -1.4667 3.0157 17 1 3 0.7215 -5.1165 17 1 4 1.8347 -3.8608 17 1 5 -1.5297 2.4240 17 1 6 1.2073 1.8073 17 1 7 -6.5126 -1.6474 17 1 8 0.6428 2.7503 17 1 9 1.4189 -7.1219 17 1 10 -3.5048 -0.2410 17 1 11 -2.1729 -5.0669 17 1 12 3.6229 -0.3054 17 1 13 -2.4291 -3.6714 17 1 14 2.1958 -3.5144 17 1 15 0.6593 -2.3861 17 1 16 2.8431 0.1668 17 1 17 3.1457 5.2299 17 1 18 -0.9064 -0.4028 17 1 19 -1.2443 -3.1212 17 2 0 9.4752 0.0000 17 2 1 8.9207 -4.5860 17 2 2 -3.9700 2.1589 17 2 3 -1.3643 7.7483 17 2 4 1.1988 -0.7273 17 2 5 6.1546 -3.1727 17 2 6 -3.6684 -0.9797 17 2 7 0.9405 -3.7094 17 2 8 -3.2683 -4.5428 17 2 9 3.6254 0.5585 17 2 10 0.2715 -2.5332 17 2 11 5.9099 -5.1738 17 2 12 -9.4845 -0.8003 17 2 13 2.3228 0.9907 17 2 14 1.5646 1.3875 17 2 15 -4.2261 2.3053 17 2 16 -0.3297 -7.4487 17 2 17 2.0341 3.4291 17 2 18 0.5907 4.1561 17 2 19 1.0583 -1.5441 17 3 0 10.9421 0.0000 17 3 1 7.0168 -1.5483 17 3 2 0.0291 -5.2093 17 3 3 3.0101 6.3672 17 3 4 8.7905 1.1025 17 3 5 3.8307 -7.1377 17 3 6 4.4911 3.9239 17 3 7 -2.5233 -3.5271 17 3 8 5.2226 -5.8252 17 3 9 -2.3664 3.1687 17 3 10 -3.3383 -1.1003 17 3 11 -2.6965 -0.6140 17 3 12 1.3587 3.1744 17 3 13 1.1322 1.9969 17 3 14 -3.3548 -2.5362 17 3 15 -2.8324 1.7196 17 3 16 -6.4857 -4.7200 17 3 17 0.0777 -3.7582 17 3 18 -0.5352 0.1666 17 3 19 -1.6018 -3.4220 17 4 0 10.8479 -0.0000 17 4 1 7.5489 -1.7198 17 4 2 2.8564 -7.0764 17 4 3 6.6635 4.3814 17 4 4 4.8818 -3.8316 17 4 5 -0.3835 1.4207 17 4 6 -5.6616 1.2175 17 4 7 2.5990 -2.7112 17 4 8 -3.4201 1.0179 17 4 9 0.9188 0.2977 17 4 10 4.3918 -0.0248 17 4 11 2.1980 0.2624 17 4 12 -0.8921 -6.1376 17 4 13 1.2584 0.6485 17 4 14 1.4848 1.9989 17 4 15 -0.7722 4.3188 17 4 16 1.1998 -4.4019 17 4 17 4.8935 -0.8758 17 4 18 3.9471 3.6290 17 5 0 4.5220 0.0000 17 5 1 -5.8960 0.6767 17 5 2 2.0372 -6.8299 17 5 3 7.9575 -1.9351 17 5 4 3.8852 0.7045 17 5 5 1.2141 -1.2974 17 5 6 -2.9988 0.8851 17 5 7 -1.8877 -3.8774 17 5 8 1.5292 3.5085 17 5 9 1.2495 -3.3185 17 5 10 -5.9066 3.3864 17 5 11 -7.2834 7.2828 17 5 12 -3.6617 1.3172 17 5 13 2.4232 2.3335 17 5 14 4.2273 0.1508 17 5 15 3.0006 6.0676 17 5 16 2.9525 2.8039 17 5 17 2.9058 8.0699 17 6 0 -8.2055 0.0000 17 6 1 0.2310 1.7471 17 6 2 -4.1269 -2.8893 17 6 3 -3.7701 0.8277 17 6 4 0.7435 -2.7487 17 6 5 3.8302 7.8611 17 6 6 0.2398 3.3145 17 6 7 -0.9346 -0.3151 17 6 8 6.6408 -0.1449 17 6 9 3.3825 3.2277 17 6 10 -6.9814 0.7783 17 6 11 7.4309 3.6675 17 6 12 -4.3905 1.1571 17 6 13 0.2928 1.4887 17 6 14 -4.8778 -4.6643 17 6 15 5.0276 -0.6351 17 6 16 -9.1050 -1.1034 17 7 0 -3.8798 -0.0000 17 7 1 -5.2374 6.6013 17 7 2 -0.5504 1.0742 17 7 3 -2.9276 0.7427 17 7 4 -0.0700 -8.3717 17 7 5 -0.3957 -3.5930 17 7 6 1.7751 -2.0693 17 7 7 -5.3284 6.9038 17 7 8 0.8679 1.0795 17 7 9 2.8204 2.4017 17 7 10 -0.4159 1.5708 17 7 11 1.5002 2.2133 17 7 12 2.9274 7.2923 17 7 13 -3.5508 7.5654 17 7 14 -6.9655 -1.3441 17 8 0 -4.6199 0.0000 17 8 1 10.3839 2.9716 17 8 2 -0.9341 -4.4030 17 8 3 -7.9499 0.5147 17 8 4 -2.6758 -6.0548 17 8 5 -2.7287 -0.8761 17 8 6 -2.2275 -1.4852 17 8 7 4.4597 -3.6415 17 8 8 -1.3565 3.4745 17 8 9 2.1804 -0.5023 17 8 10 -3.7000 -0.2931 17 8 11 -1.9687 -4.0237 17 8 12 6.6182 4.6779 17 9 5 -2.7312 2.5753 17 9 6 13.9805 -3.0098 17 9 7 -6.4552 2.0744 17 9 8 -4.9176 6.3971 17 9 9 8.3042 -1.7724 18 0 0 -7.0668 0.0000 18 0 1 -0.0000 -6.3574 18 0 2 -7.2220 -0.0000 18 0 3 -0.0000 -9.6655 18 0 4 -2.6113 0.0000 18 0 5 0.0000 3.1572 18 0 6 2.6945 0.0000 18 0 7 -0.0000 -9.0180 18 0 8 6.1246 0.0000 18 0 9 -0.0000 -0.8933 18 0 10 6.4348 -0.0000 18 0 11 -0.0000 -6.3910 18 0 12 7.5182 -0.0000 18 0 13 0.0000 8.4321 18 0 14 -0.2734 -0.0000 18 0 15 -0.0000 -2.7797 18 0 16 -2.2362 0.0000 18 1 0 -4.7667 0.0000 18 1 1 4.0398 -0.5934 18 1 2 -8.1734 1.3700 18 1 3 6.0665 -7.3459 18 1 4 -1.6243 -1.5404 18 1 5 -2.8561 -0.7442 18 1 6 0.3494 -5.7898 18 1 7 -3.2140 1.1687 18 1 8 -12.5425 1.6016 18 1 9 6.1448 -7.8430 18 1 10 9.1990 -0.3398 18 1 11 -0.7443 -4.3972 18 1 12 1.2586 -2.7807 18 1 13 3.5080 -0.4033 18 1 14 -0.8302 5.0439 18 1 15 4.2220 1.7138 18 1 16 7.2641 -0.8963 18 2 0 -5.9081 0.0000 18 2 1 -1.3694 -8.2230 18 2 2 -0.7206 3.0787 18 2 3 7.1195 8.0245 18 2 4 -2.1196 8.7924 18 2 5 -7.8916 1.8189 18 2 6 1.3791 3.7621 18 2 7 5.9790 0.5423 18 2 8 0.8244 -1.8393 18 2 9 -0.8889 -2.6774 18 2 10 2.0898 -3.0119 18 2 11 1.0728 5.8371 18 2 12 -2.8321 -2.2623 18 2 13 7.5409 -1.4756 18 2 14 2.1720 -1.3424 18 2 15 -3.9423 -0.3588 18 3 0 1.3039 0.0000 18 3 1 5.0891 -3.2852 18 3 2 -1.2917 1.6507 18 3 3 9.0130 2.0947 18 3 4 1.7959 -5.1135 18 3 5 1.9983 -2.7401 18 3 6 -0.6539 -0.9108 18 3 7 -0.9142 -0.3257 18 3 8 0.4264 4.9136 18 3 9 1.7051 5.2949 18 3 10 -0.0650 -0.1192 18 3 11 -1.6975 -0.1283 18 3 12 2.9841 -1.7583 18 3 13 -0.9159 1.4191 18 3 14 0.9551 0.6698 18 3 15 5.2869 -2.9448 18 4 0 1.0679 0.0000 18 4 1 7.2063 0.6469 18 4 2 2.5462 2.7404 18 4 3 -4.9431 -2.1755 18 4 4 -3.7334 5.1886 18 4 5 4.8811 -0.4444 18 4 6 1.9844 -2.5210 18 4 7 1.6627 -2.3568 18 4 8 1.4385 1.3576 18 4 9 2.2104 3.2137 18 4 10 -7.3663 -1.3493 18 4 11 -3.2187 -1.2342 18 4 12 2.7495 -3.7235 18 4 13 -4.1318 -1.5627 18 4 14 -3.0826 1.3380 18 5 0 4.3583 -0.0000 18 5 1 4.5242 1.7112 18 5 2 2.4424 2.8168 18 5 3 3.1028 -2.8633 18 5 4 -9.2584 -3.9021 18 5 5 3.1039 -1.9526 18 5 6 0.9313 -6.2858 18 5 7 0.6488 -2.4325 18 5 8 -5.2501 -4.4192 18 5 9 2.1818 0.1656 18 5 10 6.5804 -10.8535 18 5 11 0.0503 2.2711 18 5 12 -2.8916 4.4757 18 5 13 -0.6269 -0.7911 18 6 0 -1.1711 0.0000 18 6 1 1.4488 -0.5740 18 6 2 3.9011 1.4057 18 6 3 0.7168 -0.3373 18 6 4 0.6537 0.8163 18 6 5 1.0784 1.1948 18 6 6 2.4001 -5.0990 18 6 7 -4.7986 -2.5818 18 6 8 -5.4346 3.5106 18 6 9 0.6791 6.5234 18 6 10 9.5846 -6.8823 18 6 11 -4.6961 -0.7973 18 7 0 5.2309 -0.0000 18 7 1 5.8979 -1.6195 18 7 2 -7.7270 -0.1467 18 7 3 5.9699 -0.9865 18 7 4 -0.2108 12.8982 18 7 5 3.8676 1.7082 18 7 6 -1.8845 8.1048 18 7 7 2.1022 -2.2780 18 7 8 0.2735 5.0474 18 7 9 3.0024 1.2011 18 8 0 -4.5455 0.0000 18 8 1 -5.1684 -4.5562 18 8 2 -5.3075 -6.7613 18 8 3 -3.6726 2.4044 18 8 4 3.5660 -2.2243 18 8 5 -0.1311 -8.0623 19 0 1 1.2149 -0.0000 19 0 2 0.0000 3.1706 19 0 3 2.8433 -0.0000 19 0 4 -0.0000 -0.7868 19 0 5 0.5213 -0.0000 19 0 6 0.0000 7.6369 19 0 7 2.0687 -0.0000 19 0 8 -0.0000 -0.9709 19 0 9 -0.2642 -0.0000 19 0 10 0.0000 9.0135 19 0 11 -1.7742 0.0000 19 1 0 0.4689 0.0000 19 1 1 3.7257 -1.8815 19 1 2 -8.1746 -0.3205 19 1 3 -1.8648 -4.0029 19 1 4 -0.9484 -0.7699 19 1 5 -0.1062 -2.7279 19 1 6 4.0015 -0.6138 19 1 7 1.8657 -0.4728 19 1 8 2.0495 -0.1962 19 1 9 2.9227 1.4500 19 1 10 2.0148 -0.3665 19 1 11 -0.0738 -0.2604 19 2 0 -3.9753 0.0000 19 2 1 -5.1555 4.0468 19 2 2 -1.9336 2.7268 19 2 3 0.2003 1.9560 19 2 4 -3.2269 1.1305 19 2 5 -1.7516 -3.0504 19 2 6 0.1291 1.4621 19 2 7 -1.7203 -5.6651 19 2 8 2.1348 2.5613 19 2 9 -7.3104 0.4649 19 2 10 -0.3060 -4.1240 19 3 0 5.2258 -0.0000 19 3 1 -0.8505 -2.6725 19 3 2 3.9613 -2.3162 19 3 3 1.2948 0.8369 19 3 4 -2.9863 -1.2770 19 3 5 2.1889 5.4534 19 3 6 8.8280 0.6703 19 3 7 0.2943 -5.4028 19 3 8 -3.3334 0.2983 19 3 9 3.9738 4.7265 19 3 10 11.3553 -3.6536 19 4 0 8.8922 -0.0000 19 4 1 2.7520 -1.7708 19 4 2 1.2232 -1.5177 19 4 3 3.2140 4.9539 19 4 4 1.0774 -1.5669 19 4 5 2.6619 2.9793 19 4 6 0.9774 4.6267 19 4 7 0.8399 -1.6661 19 4 8 -3.4976 -5.8476 19 5 0 0.8573 0.0000 19 5 1 -3.8431 -0.1277 19 5 2 0.8677 -0.5194 19 5 3 -0.1071 6.3987 19 5 4 -0.5393 -5.3584 19 5 5 -0.1662 3.6690 19 5 6 0.0108 0.3800 19 6 0 -5.1004 0.0000 0 0 0 0.0 0.0 ; _shelx_fab_checksum 8818 _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 0.66424(9) 0.33576(9) 0.5000 0.0328(6) Uani 1 2 d S TU P . . Al2 Al 0.61827(9) 0.38721(10) 0.41701(4) 0.0327(4) Uani 1 1 d . U . . . Al3 Al 0.5000 0.5000 0.38569(5) 0.0307(6) Uani 1 2 d S TU P . . O2 O 0.56809(18) 0.47079(18) 0.41845(8) 0.0289(10) Uani 1 1 d . U . . . H2 H 0.5783 0.5013 0.4377 0.035 Uiso 1 1 calc R U . . . O3 O 0.6405(2) 0.3969(2) 0.36606(9) 0.0394(11) Uani 1 1 d . U . . . O1 O 0.60068(19) 0.36476(19) 0.46506(7) 0.0298(10) Uani 1 1 d . U . . . H1 H 0.5539 0.3685 0.4727 0.036 Uiso 1 1 calc R U . . . O4 O 0.5577(2) 0.4716(2) 0.34611(8) 0.0520(14) Uani 1 1 d . U . . . C1 C 0.6123(3) 0.4334(3) 0.34075(13) 0.0380(16) Uani 1 1 d . U . . . C26 C 0.7631(4) 0.6260(3) 0.13955(16) 0.060(2) Uani 1 1 d . U . . . H26 H 0.7630 0.6245 0.1651 0.072 Uiso 1 1 calc R U . . . C23 C 0.7677(4) 0.6310(3) 0.06380(16) 0.062(2) Uani 1 1 d . U . . . H23 H 0.7683 0.6325 0.0383 0.075 Uiso 1 1 calc R U . . . C20 C 0.9765(4) 0.1510(3) 0.10973(13) 0.0323(15) Uani 1 1 d . U . . . C25 C 0.7740(4) 0.6898(4) 0.12188(15) 0.061(2) Uani 1 1 d . U . . . H25 H 0.7778 0.7315 0.1353 0.074 Uiso 1 1 calc R U . . . C22 C 0.7547(4) 0.5662(4) 0.08293(16) 0.066(2) Uani 1 1 d . U . . . H22 H 0.7479 0.5251 0.0695 0.079 Uiso 1 1 calc R U . . . C24 C 0.7792(4) 0.6907(3) 0.08413(15) 0.0493(18) Uani 1 1 d . U . . . C27 C 0.8028(4) 0.7565(3) 0.06652(15) 0.0447(18) Uani 1 1 d . U . . . C17 C 0.9314(4) 0.2088(3) 0.11812(13) 0.0394(15) Uani 1 1 d . U . . . C7 C 0.6070(4) 0.4721(4) 0.27590(14) 0.066(2) Uani 1 1 d . U . . . H7 H 0.5696 0.5024 0.2812 0.079 Uiso 1 1 calc R U . . . C21 C 0.7519(4) 0.5632(3) 0.11948(16) 0.0528(19) Uani 1 1 d . U . . . C5 C 0.6879(4) 0.4297(4) 0.23248(15) 0.059(2) Uani 1 1 d . U . . . C16 C 0.8627(4) 0.2015(4) 0.13670(16) 0.0497(19) Uani 1 1 d . U . . . H16 H 0.8490 0.1560 0.1432 0.060 Uiso 1 1 calc R U . . . C8 C 0.7238(4) 0.4315(4) 0.19499(15) 0.062(2) Uani 1 1 d . U . . . C2 C 0.6384(4) 0.4291(4) 0.30418(15) 0.0508(18) Uani 1 1 d . U . . . C18 C 0.9477(4) 0.2811(3) 0.10967(16) 0.0568(19) Uani 1 1 d . U . . . H18 H 0.9895 0.2922 0.0976 0.068 Uiso 1 1 calc R U . . . C3 C 0.6942(4) 0.3843(4) 0.29336(17) 0.084(3) Uani 1 1 d . U . . . H3 H 0.7126 0.3512 0.3096 0.101 Uiso 1 1 calc R U . . . C4 C 0.7193(4) 0.3899(4) 0.26047(17) 0.076(3) Uani 1 1 d . U . . . H4 H 0.7609 0.3659 0.2551 0.091 Uiso 1 1 calc R U . . . C14 C 0.8367(4) 0.3191(4) 0.13524(15) 0.0493(18) Uani 1 1 d . U . . . C6 C 0.6327(4) 0.4672(4) 0.24227(17) 0.077(3) Uani 1 1 d . U . . . H6 H 0.6097 0.4925 0.2239 0.092 Uiso 1 1 calc R U . . . C13 C 0.7164(4) 0.4925(4) 0.17322(15) 0.069(2) Uani 1 1 d . U . . . H13 H 0.6915 0.5311 0.1823 0.082 Uiso 1 1 calc R U . . . C19 C 0.9020(4) 0.3334(4) 0.11929(16) 0.0566(19) Uani 1 1 d . U . . . H19 H 0.9147 0.3802 0.1151 0.068 Uiso 1 1 calc R U . . . C10 C 0.7927(4) 0.3765(3) 0.14798(16) 0.057(2) Uani 1 1 d . U . . . C15 C 0.8244(4) 0.2465(4) 0.14393(18) 0.061(2) Uani 1 1 d . U . . . H15 H 0.7829 0.2350 0.1562 0.074 Uiso 1 1 calc R U . . . C12 C 0.7454(4) 0.4955(4) 0.13890(15) 0.057(2) Uani 1 1 d . U . . . C11 C 0.7850(4) 0.4408(3) 0.12705(16) 0.060(2) Uani 1 1 d . U . . . H11 H 0.8082 0.4447 0.1046 0.072 Uiso 1 1 calc R U . . . C9 C 0.7618(4) 0.3732(3) 0.18199(15) 0.0536(19) Uani 1 1 d . U . . . H9 H 0.7660 0.3327 0.1962 0.064 Uiso 1 1 calc R U . . . O8 O 0.8263(2) 0.8048(2) 0.08806(9) 0.0466(12) Uani 1 1 d . U . . . O10 O 0.7348(2) 0.3948(2) 0.48146(9) 0.0474(12) Uani 1 1 d . U . . . O5 O 1.0396(2) 0.1663(2) 0.09719(9) 0.0373(11) Uani 1 1 d . U . . . O6 O 0.9576(2) 0.0897(2) 0.11619(9) 0.0366(11) Uani 1 1 d . U . . . O9 O 0.7046(2) 0.4352(2) 0.42579(10) 0.0469(12) Uani 1 1 d . U . . . O7 O 0.8011(2) 0.7619(2) 0.03226(9) 0.0505(13) Uani 1 1 d . U . . . C28 C 0.7477(3) 0.4272(4) 0.45370(17) 0.0469(18) Uani 1 1 d . U . . . C6G C 0.8494(4) 0.4765(5) 0.41667(19) 0.081(3) Uani 1 1 d . U . . . H6G H 0.8209 0.4826 0.3961 0.097 Uiso 1 1 calc R U . . . C1G C 0.8223(3) 0.4487(4) 0.44850(17) 0.063(2) Uani 1 1 d . U . . . C5G C 0.9165(4) 0.4943(5) 0.4159(2) 0.085(3) Uani 1 1 d . U . . . H5G H 0.9359 0.5051 0.3931 0.102 Uiso 1 1 calc R U . . . C2G C 0.8647(4) 0.4422(7) 0.4785(2) 0.124(5) Uani 1 1 d . U . . . H2G H 0.8447 0.4293 0.5008 0.149 Uiso 1 1 calc R . . . . C4G C 0.9600(4) 0.4984(7) 0.44548(19) 0.105(3) Uani 1 1 d . U . . . C3G C 0.9348(4) 0.4539(7) 0.4767(2) 0.152(6) Uani 1 1 d . U . . . H3G H 0.9658 0.4353 0.4940 0.183 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 0.0356(10) 0.0356(10) 0.0270(11) -0.0031(8) -0.0031(8) 0.0071(16) Al2 0.0301(11) 0.0392(12) 0.0289(8) 0.0007(8) -0.0020(8) 0.0045(12) Al3 0.0318(15) 0.0359(16) 0.0244(11) 0.000 0.000 0.0050(16) O2 0.030(2) 0.032(2) 0.0247(17) -0.0046(15) -0.0052(16) 0.011(2) O3 0.034(2) 0.046(3) 0.038(2) 0.0003(18) 0.0075(17) 0.008(3) O1 0.028(2) 0.038(2) 0.0237(17) 0.0056(16) -0.0065(15) 0.006(2) O4 0.058(3) 0.072(3) 0.0256(19) 0.0031(19) 0.0055(19) 0.025(3) C1 0.042(4) 0.046(4) 0.026(3) 0.005(3) 0.011(3) 0.009(4) C26 0.100(6) 0.042(4) 0.037(3) 0.009(3) 0.012(4) 0.002(5) C23 0.098(6) 0.047(4) 0.042(3) 0.004(3) 0.009(4) -0.011(5) C20 0.046(4) 0.029(3) 0.022(3) -0.008(3) -0.001(3) 0.002(3) C25 0.104(7) 0.042(4) 0.039(3) 0.004(3) 0.009(3) -0.009(5) C22 0.106(7) 0.043(4) 0.049(3) 0.005(3) 0.018(4) -0.006(5) C24 0.058(5) 0.047(4) 0.043(3) 0.000(3) 0.011(3) -0.002(4) C27 0.057(5) 0.042(4) 0.035(3) 0.008(3) 0.004(3) -0.011(4) C17 0.051(4) 0.033(3) 0.034(3) -0.003(3) 0.009(3) 0.000(3) C7 0.085(5) 0.078(5) 0.034(3) 0.010(3) 0.023(3) 0.040(5) C21 0.064(5) 0.040(4) 0.054(3) 0.009(3) 0.015(3) 0.004(4) C5 0.082(5) 0.054(5) 0.040(3) 0.015(3) 0.026(3) 0.024(5) C16 0.055(5) 0.028(4) 0.066(4) -0.003(3) 0.025(3) -0.010(4) C8 0.102(6) 0.043(4) 0.042(3) 0.020(3) 0.030(3) 0.028(5) C2 0.049(4) 0.058(4) 0.045(3) 0.003(3) 0.008(3) 0.016(4) C18 0.061(5) 0.040(4) 0.068(4) 0.004(3) 0.025(4) -0.002(4) C3 0.105(6) 0.095(6) 0.053(4) 0.025(4) 0.038(4) 0.052(6) C4 0.087(6) 0.081(6) 0.059(4) 0.023(4) 0.035(4) 0.041(6) C14 0.063(5) 0.038(4) 0.048(3) 0.003(3) 0.027(3) 0.002(4) C6 0.091(6) 0.082(6) 0.057(4) 0.018(4) 0.028(4) 0.045(6) C13 0.092(6) 0.051(4) 0.064(4) 0.015(3) 0.038(4) 0.030(5) C19 0.072(5) 0.036(4) 0.062(4) 0.000(3) 0.027(4) 0.000(4) C10 0.078(5) 0.040(4) 0.053(3) 0.011(3) 0.027(3) 0.011(4) C15 0.069(5) 0.040(4) 0.075(5) 0.006(4) 0.038(4) 0.007(4) C12 0.074(5) 0.044(4) 0.053(3) 0.009(3) 0.028(3) 0.008(4) C11 0.081(6) 0.043(4) 0.057(4) 0.009(3) 0.042(4) 0.011(4) C9 0.073(5) 0.042(4) 0.046(3) 0.009(3) 0.024(3) 0.017(4) O8 0.066(3) 0.046(3) 0.028(2) 0.0061(18) 0.004(2) -0.016(3) O10 0.032(2) 0.073(3) 0.037(2) 0.007(2) 0.0005(18) -0.001(3) O5 0.038(3) 0.033(3) 0.041(2) -0.0006(18) 0.0145(18) 0.004(3) O6 0.035(3) 0.029(2) 0.046(2) -0.0054(18) 0.0138(18) 0.010(3) O9 0.027(2) 0.060(3) 0.054(2) 0.010(2) -0.0043(19) -0.010(3) O7 0.075(3) 0.048(3) 0.0285(19) 0.0070(18) -0.003(2) -0.022(3) C28 0.029(3) 0.062(5) 0.050(3) -0.002(3) -0.002(3) 0.001(4) C6G 0.045(4) 0.123(8) 0.074(4) 0.009(5) -0.001(4) -0.020(5) C1G 0.037(4) 0.098(6) 0.053(4) -0.006(4) 0.000(3) -0.014(4) C5G 0.049(4) 0.123(8) 0.084(5) -0.006(5) 0.006(4) -0.016(6) C2G 0.033(4) 0.263(15) 0.076(5) 0.039(6) -0.013(4) -0.036(6) C4G 0.042(4) 0.214(10) 0.060(4) -0.012(6) 0.004(3) -0.033(6) C3G 0.037(5) 0.321(17) 0.099(6) 0.052(8) -0.017(4) -0.057(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0010 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 95.1(2) . 8_666 O1 Al1 O10 94.16(17) 8_666 . O1 Al1 O10 92.27(16) 8_666 8_666 O1 Al1 O10 92.27(16) . . O1 Al1 O10 94.16(17) . 8_666 O1 Al1 O7 173.34(18) 8_666 6_645 O1 Al1 O7 90.98(16) 8_666 2_645 O1 Al1 O7 173.35(18) . 2_645 O1 Al1 O7 90.99(16) . 6_645 O10 Al1 O10 170.5(3) . 8_666 O10 Al1 O7 88.32(19) 8_666 2_645 O10 Al1 O7 84.55(18) . 2_645 O10 Al1 O7 84.55(18) 8_666 6_645 O10 Al1 O7 88.32(19) . 6_645 O7 Al1 O7 83.1(3) 6_645 2_645 O2 Al2 O3 93.35(17) . . O2 Al2 O8 175.06(18) . 6_645 O2 Al2 O5 93.58(18) . 5_455 O2 Al2 O9 91.62(18) . . O1 Al2 O2 94.49(16) . . O1 Al2 O3 171.9(2) . . O1 Al2 O8 90.14(17) . 6_645 O1 Al2 O5 89.64(17) . 5_455 O1 Al2 O9 96.11(17) . . O8 Al2 O3 82.09(17) 6_645 . O8 Al2 O9 86.2(2) 6_645 . O5 Al2 O3 87.64(16) 5_455 . O5 Al2 O8 88.16(19) 5_455 6_645 O5 Al2 O9 171.93(19) 5_455 . O9 Al2 O3 85.89(17) . . O2 Al3 O2 99.2(2) 3_665 . O2 Al3 O4 90.25(16) . . O2 Al3 O4 90.25(16) 3_665 3_665 O2 Al3 O4 170.33(18) . 3_665 O2 Al3 O4 170.33(18) 3_665 . O2 Al3 O6 89.74(17) 3_665 5_455 O2 Al3 O6 92.95(16) . 5_455 O2 Al3 O6 92.95(16) 3_665 6_655 O2 Al3 O6 89.75(17) . 6_655 O4 Al3 O4 80.4(2) 3_665 . O6 Al3 O4 88.98(18) 5_455 3_665 O6 Al3 O4 88.98(18) 6_655 . O6 Al3 O4 87.84(19) 6_655 3_665 O6 Al3 O4 87.84(19) 5_455 . O6 Al3 O6 175.8(2) 5_455 6_655 Al3 O2 Al2 126.81(19) . . C1 O3 Al2 131.6(4) . . Al2 O1 Al1 127.8(2) . . C1 O4 Al3 138.3(3) . . O3 C1 O4 122.5(5) . . O3 C1 C2 120.1(6) . . O4 C1 C2 117.2(5) . . C25 C26 C21 121.1(5) . . C24 C23 C22 118.1(6) . . O5 C20 C17 116.8(6) . . O6 C20 C17 120.5(6) . . O6 C20 O5 122.6(6) . . C24 C25 C26 119.0(6) . . C21 C22 C23 121.9(6) . . C23 C24 C25 121.3(6) . . C23 C24 C27 120.8(5) . . C25 C24 C27 117.8(6) . . O8 C27 C24 116.2(5) . . O7 C27 C24 119.7(6) . . O7 C27 O8 124.0(6) . . C20 C17 C16 123.8(6) . . C20 C17 C18 124.0(6) . . C18 C17 C16 112.2(6) . . C6 C7 C2 118.1(7) . . C26 C21 C12 119.9(5) . . C22 C21 C26 118.4(6) . . C22 C21 C12 121.4(6) . . C4 C5 C8 118.4(7) . . C6 C5 C8 125.8(6) . . C6 C5 C4 115.5(6) . . C15 C16 C17 126.3(7) . . C13 C8 C5 118.6(6) . . C9 C8 C5 120.9(5) . . C9 C8 C13 120.5(5) . . C1 C2 C7 119.5(6) . . C3 C2 C1 123.8(6) . . C3 C2 C7 116.7(6) . . C19 C18 C17 120.1(6) . . C4 C3 C2 119.0(7) . . C3 C4 C5 124.3(7) . . C19 C14 C10 120.0(6) . . C19 C14 C15 115.1(7) . . C15 C14 C10 123.9(6) . . C5 C6 C7 125.7(7) . . C12 C13 C8 120.6(7) . . C18 C19 C14 122.0(6) . . C11 C10 C14 121.5(5) . . C9 C10 C14 120.1(6) . . C9 C10 C11 118.2(6) . . C16 C15 C14 124.0(7) . . C13 C12 C21 120.7(7) . . C11 C12 C21 117.9(6) . . C11 C12 C13 119.0(6) . . C12 C11 C10 122.2(6) . . C10 C9 C8 119.3(6) . . C27 O8 Al2 136.1(4) . 6_655 C28 O10 Al1 138.7(4) . . C20 O5 Al2 134.4(4) . 5 C20 O6 Al3 135.8(4) . 5 C28 O9 Al2 127.7(4) . . C27 O7 Al1 130.8(4) . 4_564 O10 C28 O9 125.6(6) . . O10 C28 C1G 116.0(6) . . O9 C28 C1G 117.5(5) . . C5G C6G C1G 118.5(8) . . C6G C1G C28 124.7(6) . . C2G C1G C28 115.7(6) . . C2G C1G C6G 119.5(7) . . C6G C5G C4G 125.7(8) . . C3G C2G C1G 121.8(7) . . C5G C4G C4G 127.4(4) . 3_765 C5G C4G C3G 112.2(8) . . C3G C4G C4G 110.0(8) . 3_765 C2G C3G C4G 116.4(8) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.835(4) . Al1 O1 1.835(4) 8_666 Al1 O10 1.868(4) 8_666 Al1 O10 1.868(4) . Al1 O7 1.941(4) 6_645 Al1 O7 1.941(4) 2_645 Al2 O2 1.846(4) . Al2 O3 1.912(4) . Al2 O1 1.832(3) . Al2 O8 1.890(4) 6_645 Al2 O5 1.875(4) 5_455 Al2 O9 1.897(4) . Al3 O2 1.842(3) 3_665 Al3 O2 1.842(3) . Al3 O4 1.886(4) . Al3 O4 1.886(4) 3_665 Al3 O6 1.880(4) 5_455 Al3 O6 1.880(4) 6_655 O3 C1 1.270(6) . O4 C1 1.276(7) . C1 C2 1.423(7) . C26 C25 1.385(8) . C26 C21 1.411(9) . C23 C22 1.432(9) . C23 C24 1.367(8) . C20 C17 1.422(8) . C20 O5 1.311(7) . C20 O6 1.237(7) . C25 C24 1.379(7) . C22 C21 1.334(8) . C24 C27 1.471(8) . C27 O8 1.284(7) . C27 O7 1.252(6) . C17 C16 1.472(9) . C17 C18 1.436(9) . C7 C2 1.442(8) . C7 C6 1.321(8) . C21 C12 1.470(9) . C5 C8 1.526(8) . C5 C4 1.399(9) . C5 C6 1.314(9) . C16 C15 1.150(8) . C8 C13 1.407(9) . C8 C9 1.399(8) . C2 C3 1.411(9) . C18 C19 1.362(9) . C3 C4 1.293(8) . C14 C19 1.391(9) . C14 C10 1.447(9) . C14 C15 1.429(9) . C13 C12 1.367(7) . C10 C11 1.444(9) . C10 C9 1.371(8) . C12 C11 1.349(9) . O8 Al2 1.890(4) 6_655 O10 C28 1.208(7) . O5 Al2 1.874(4) 5 O6 Al3 1.880(4) 5 O9 C28 1.312(7) . O7 Al1 1.941(4) 4_564 C28 C1G 1.482(9) . C6G C1G 1.372(9) . C6G C5G 1.316(10) . C1G C2G 1.361(9) . C5G C4G 1.357(9) . C2G C3G 1.347(10) . C4G C4G 1.516(14) 3_765 C4G C3G 1.495(12) . 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 -0.157 -0.966 -0.213 8640.2 9978.8