#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519537.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_4519537 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_4.20 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 18.955(4) _cell_length_b 18.955(4) _cell_length_c 36.464(4) _cell_measurement_reflns_used 4368 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 14.93 _cell_measurement_theta_min 2.28 _cell_volume 13101(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 0.581 _diffrn_measured_fraction_theta_max 0.847 _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 0.0962 _diffrn_reflns_av_unetI/netI 0.1220 _diffrn_reflns_Laue_measured_fraction_full 0.581 _diffrn_reflns_Laue_measured_fraction_max 0.847 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 18454 _diffrn_reflns_point_group_measured_fraction_full 0.557 _diffrn_reflns_point_group_measured_fraction_max 0.824 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 15.134 _diffrn_reflns_theta_min 0.845 _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 0.4813 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1065 before and 0.0909 after correction. The Ratio of minimum to maximum transmission is 0.6470. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.652 _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 0.178 _refine_diff_density_min -0.224 _refine_diff_density_rms 0.034 _refine_ls_abs_structure_details ; Flack x determined using 1635 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.3(6) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 416 _refine_ls_number_reflns 6609 _refine_ls_number_restraints 387 _refine_ls_restrained_S_all 0.969 _refine_ls_R_factor_all 0.0807 _refine_ls_R_factor_gt 0.0551 _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^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1385 _refine_ls_wR_factor_ref 0.1526 _reflns_Friedel_coverage 0.701 _reflns_Friedel_fraction_full 0.525 _reflns_Friedel_fraction_max 0.793 _reflns_number_gt 4821 _reflns_number_total 6609 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_BPDC_4.20GPa _cod_original_cell_volume 13101(5) _cod_database_code 4519537 _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 0.4813 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 4.20 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, 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, 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 P7_25kev_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 18.955 18.955 36.4641 90 90 90 ZERR 8 0.0036 0.0036 0.0042 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 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 O6 C20 L.S. 14 PLAN 20 TEMP 23 BOND ABIN fmap 2 acta REM REM REM WGHT 0.062000 FVAR 0.09555 AL1 4 0.664450 0.335550 0.500000 10.50000 0.04158 0.04158 = 0.02394 -0.00204 -0.00204 0.00270 AL2 4 0.618488 0.386807 0.417061 11.00000 0.03892 0.04021 = 0.02326 0.00381 -0.00366 -0.00020 AL3 4 0.500000 0.500000 0.385816 10.50000 0.03865 0.03703 = 0.02008 0.00000 0.00000 0.00376 O2 3 0.568310 0.470721 0.417627 11.00000 0.04202 0.03425 = 0.02909 -0.00272 -0.00746 0.00598 AFIX 43 H2 2 0.579333 0.501825 0.436501 11.00000 -1.20000 AFIX 0 O3 3 0.639125 0.396078 0.366232 11.00000 0.03490 0.05234 = 0.03735 0.00300 0.00272 0.00764 O1 3 0.601258 0.364508 0.464878 11.00000 0.02869 0.04037 = 0.02117 0.00585 -0.00320 0.00245 AFIX 43 H1 2 0.554557 0.368272 0.472449 11.00000 -1.20000 AFIX 0 O4 3 0.556323 0.470219 0.346102 11.00000 0.06071 0.09618 = 0.02233 0.00680 0.00712 0.03613 C1 1 0.613043 0.434547 0.340709 11.00000 0.05215 0.06028 = 0.02350 0.00963 0.01569 0.01976 C26 1 0.760243 0.624141 0.138946 11.00000 0.09782 0.03861 = 0.03385 0.00866 0.00107 -0.00371 AFIX 43 H26 2 0.756624 0.622274 0.164363 11.00000 -1.20000 AFIX 0 C23 1 0.767785 0.631039 0.064372 11.00000 0.08288 0.03850 = 0.04070 0.00268 0.00161 -0.00844 AFIX 43 H23 2 0.767892 0.632078 0.038873 11.00000 -1.20000 AFIX 0 C20 1 0.972392 0.151845 0.110082 11.00000 0.04920 0.03084 = 0.02223 -0.00386 0.00259 -0.00067 C25 1 0.773221 0.693317 0.121889 11.00000 0.10890 0.03705 = 0.03194 0.00575 0.00696 -0.00893 AFIX 43 H25 2 0.775369 0.735057 0.135248 11.00000 -1.20000 AFIX 0 C22 1 0.753184 0.568333 0.083435 11.00000 0.10612 0.04443 = 0.04501 0.00062 0.01584 -0.00977 AFIX 43 H22 2 0.742890 0.528104 0.069851 11.00000 -1.20000 AFIX 0 C24 1 0.781908 0.690809 0.084387 11.00000 0.05165 0.04097 = 0.02988 0.00193 0.00326 -0.00281 C27 1 0.805210 0.758121 0.066785 11.00000 0.05667 0.03309 = 0.03302 0.00796 -0.00007 -0.01214 C17 1 0.930550 0.204872 0.118702 11.00000 0.05026 0.02904 = 0.03845 -0.00223 0.01880 -0.00311 C7 1 0.608669 0.470979 0.275998 11.00000 0.08074 0.06961 = 0.03364 0.00474 0.02141 0.02975 AFIX 43 H7 2 0.570779 0.499766 0.282211 11.00000 -1.20000 AFIX 0 C21 1 0.753244 0.563185 0.120093 11.00000 0.05666 0.03926 = 0.04847 0.00841 0.01906 -0.00092 C5 1 0.689040 0.432118 0.233231 11.00000 0.08296 0.05550 = 0.03046 0.01138 0.02718 0.01178 C16 1 0.863516 0.202135 0.135507 11.00000 0.05479 0.02414 = 0.08027 -0.00400 0.03488 -0.01401 AFIX 43 H16 2 0.847735 0.156692 0.140525 11.00000 -1.20000 AFIX 0 C8 1 0.725748 0.434113 0.195381 11.00000 0.10138 0.04632 = 0.04067 0.02200 0.03050 0.02898 C2 1 0.641277 0.430868 0.303061 11.00000 0.04649 0.05468 = 0.03408 0.00394 0.01457 0.00947 C18 1 0.947109 0.281505 0.111173 11.00000 0.04520 0.03158 = 0.06315 0.00277 0.01824 -0.00995 AFIX 43 H18 2 0.989462 0.292256 0.099574 11.00000 -1.20000 AFIX 0 C3 1 0.698778 0.384891 0.294423 11.00000 0.10739 0.11528 = 0.05080 0.02814 0.04368 0.05261 AFIX 43 H3 2 0.717407 0.352499 0.310951 11.00000 -1.20000 AFIX 0 C4 1 0.722461 0.392807 0.261203 11.00000 0.07593 0.07177 = 0.04095 0.01046 0.02429 0.01547 AFIX 43 H4 2 0.764856 0.370797 0.255381 11.00000 -1.20000 AFIX 0 C14 1 0.837491 0.318998 0.135768 11.00000 0.05659 0.04079 = 0.04102 -0.00293 0.02224 -0.00477 C6 1 0.631179 0.468856 0.240647 11.00000 0.09547 0.09046 = 0.04821 0.01511 0.02903 0.03746 AFIX 43 H6 2 0.606795 0.492419 0.222214 11.00000 -1.20000 AFIX 0 C13 1 0.717580 0.494835 0.174322 11.00000 0.07519 0.04244 = 0.05143 0.01408 0.02457 0.01466 AFIX 43 H13 2 0.693983 0.534361 0.183145 11.00000 -1.20000 AFIX 0 C19 1 0.905217 0.333456 0.120057 11.00000 0.05253 0.03619 = 0.05194 0.00111 0.01843 -0.00450 AFIX 43 H19 2 0.919359 0.379842 0.116183 11.00000 -1.20000 AFIX 0 C10 1 0.792902 0.377797 0.147648 11.00000 0.07224 0.04188 = 0.03937 0.00740 0.02531 0.00570 C15 1 0.824617 0.246146 0.144179 11.00000 0.06227 0.03905 = 0.07524 0.00164 0.05237 0.00342 AFIX 43 H15 2 0.783918 0.233981 0.156942 11.00000 -1.20000 AFIX 0 C12 1 0.746692 0.492992 0.139385 11.00000 0.07749 0.04251 = 0.04328 0.00666 0.02395 0.00395 C11 1 0.786398 0.440732 0.127159 11.00000 0.10324 0.04902 = 0.03874 0.00903 0.04587 0.01644 AFIX 43 H11 2 0.810158 0.445398 0.104977 11.00000 -1.20000 AFIX 0 C9 1 0.759523 0.369718 0.182375 11.00000 0.08204 0.04966 = 0.03807 0.01276 0.02682 0.02663 AFIX 43 H9 2 0.759293 0.327589 0.195447 11.00000 -1.20000 AFIX 0 O8 3 0.825520 0.804757 0.088536 11.00000 0.05821 0.04174 = 0.02768 0.00016 -0.00411 -0.01734 O10 3 0.734303 0.395347 0.481906 11.00000 0.02465 0.07933 = 0.03580 0.00727 -0.00271 0.00470 O5 3 1.042221 0.166391 0.098084 11.00000 0.04916 0.02426 = 0.04367 -0.00983 0.03026 0.00859 O6 3 0.959325 0.089096 0.116347 11.00000 0.04121 0.03348 = 0.04384 0.00327 0.00356 -0.00120 O9 3 0.704882 0.433939 0.425369 11.00000 0.02911 0.05217 = 0.05551 0.01715 -0.00992 -0.01528 O7 3 0.803802 0.762469 0.031875 11.00000 0.07883 0.05032 = 0.02246 0.00807 -0.00415 -0.02790 C28 1 0.747809 0.428615 0.453277 11.00000 0.02197 0.03748 = 0.04602 -0.00430 -0.00111 0.01551 C6G 1 0.847223 0.481328 0.417675 11.00000 0.03817 0.11392 = 0.05597 -0.00331 -0.00094 -0.01522 AFIX 43 H6G 2 0.817496 0.492623 0.398253 11.00000 -1.20000 AFIX 0 C1G 1 0.822100 0.450717 0.447942 11.00000 0.03554 0.10266 = 0.04829 -0.01906 -0.00233 -0.01164 C5G 1 0.916845 0.495426 0.416024 11.00000 0.04242 0.16942 = 0.06524 0.00349 -0.00505 -0.02101 AFIX 43 H5G 2 0.937121 0.507705 0.393694 11.00000 -1.20000 AFIX 0 C2G 1 0.867723 0.439421 0.478876 11.00000 0.03808 0.22975 = 0.06723 0.03467 -0.01550 -0.02551 AFIX 43 H2G 2 0.849711 0.421959 0.500794 11.00000 -1.20000 AFIX 0 C4G 1 0.957529 0.491959 0.446350 11.00000 0.02895 0.23643 = 0.05864 0.01124 -0.00869 -0.03448 C3G 1 0.936699 0.454415 0.475711 11.00000 0.03078 0.24488 = 0.07741 0.04198 -0.01405 -0.02993 AFIX 43 H3G 2 0.968988 0.439336 0.493242 11.00000 -1.20000 AFIX 0 HKLF 4 REM P7_25kev_0m in P42212 #94 REM R1 = 0.0551 for 4821 Fo > 4sig(Fo) and 0.0807 for all 6609 data REM 416 parameters refined using 387 restraints END WGHT 0.0622 0.0000 REM Highest difference peak 0.178, deepest hole -0.224, 1-sigma level 0.034 Q1 1 0.9360 0.5170 0.3763 11.00000 0.05 0.18 Q2 1 0.7567 0.5803 0.0332 11.00000 0.05 0.18 Q3 1 1.0514 0.2869 0.1119 11.00000 0.05 0.17 Q4 1 0.6744 0.3887 0.4139 11.00000 0.05 0.16 Q5 1 0.9685 0.4725 0.5035 11.00000 0.05 0.16 Q6 1 0.9991 0.1581 0.0908 11.00000 0.05 0.16 Q7 1 0.5894 0.3870 0.4203 11.00000 0.05 0.15 Q8 1 0.9446 0.2680 0.0794 11.00000 0.05 0.15 Q9 1 0.5860 0.5391 0.4293 11.00000 0.05 0.15 Q10 1 1.0937 0.2567 0.1143 11.00000 0.05 0.14 Q11 1 0.8260 0.7617 0.0962 11.00000 0.05 0.14 Q12 1 1.0000 0.5000 0.4942 10.50000 0.05 0.14 Q13 1 0.6009 0.3866 0.4809 11.00000 0.05 0.14 Q14 1 0.8804 0.8095 0.1141 11.00000 0.05 0.14 Q15 1 0.8242 0.5023 0.3846 11.00000 0.05 0.14 Q16 1 0.9518 0.4673 0.5052 11.00000 0.05 0.14 Q17 1 0.9042 0.7306 0.0782 11.00000 0.05 0.13 Q18 1 0.5165 0.3530 0.4727 11.00000 0.05 0.13 Q19 1 0.6853 0.4593 0.3556 11.00000 0.05 0.13 Q20 1 0.8421 0.7983 0.1374 11.00000 0.05 0.13 ; _shelx_res_checksum 62183 _shelx_hkl_file ; 0 1 0 0.09 0.08 0 -1 0 -0.13 0.08 0 2 0 12.51 1.59 0 -2 0 12.20 1.59 1 -2 0 302.42 38.24 -1 -2 0 323.58 38.24 -1 2 0 287.64 38.24 0 -3 0 0.14 0.14 0 3 0 -0.17 0.27 -1 3 0 51.42 7.51 1 -3 0 65.85 7.53 -1 -3 0 67.53 7.54 1 3 0 54.49 7.51 2 -3 0 190.28 21.81 -2 3 0 156.84 21.78 0 4 0 14.51 2.24 0 -4 0 20.94 2.29 1 4 0 0.80 0.29 1 -4 0 1.06 0.30 -1 -4 0 0.68 0.32 -1 4 0 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2.7957 5.2580 16 8 11 2.5293 4.4476 16 8 12 -0.2515 -1.9916 16 8 13 -2.3993 1.0190 16 8 14 -19.2263 -9.0315 16 8 15 -2.0448 2.8768 16 8 16 0.0481 0.0736 16 8 17 -4.5538 2.9884 16 9 0 -7.4714 0.0000 16 9 1 -26.6897 3.8635 16 9 2 3.1989 22.7054 16 9 3 7.3306 9.7657 16 9 4 7.3419 16.9793 16 9 5 23.2811 -4.0185 16 9 6 5.1697 -13.4505 16 9 7 -4.7424 -4.9807 16 9 8 -4.8841 3.7301 16 9 9 -16.7149 -0.3749 16 9 10 -0.9889 -0.8763 16 9 11 -13.9147 -7.2710 16 9 12 -4.7513 0.5658 16 9 13 -9.2101 10.1801 16 9 14 -3.1350 -3.3923 16 9 15 -1.5452 11.8810 17 0 1 6.4084 -0.0000 17 0 2 0.0000 15.0055 17 0 3 2.7044 0.0000 17 0 4 0.0000 0.8275 17 0 5 -3.2445 -0.0000 17 0 6 -0.0000 -8.6780 17 0 7 -8.9789 -0.0000 17 0 8 0.0000 5.1058 17 0 9 7.9640 0.0000 17 0 10 -0.0000 -0.7693 17 0 11 6.1620 0.0000 17 0 12 -0.0000 -2.8403 17 0 13 1.3518 0.0000 17 0 14 -0.0000 -2.2775 17 0 15 4.2415 -0.0000 17 0 16 0.0000 6.5921 17 0 17 2.6428 0.0000 17 0 18 -0.0000 -3.7091 17 0 19 0.1503 -0.0000 17 0 20 -0.0000 -7.1287 17 1 0 -8.8031 0.0000 17 1 1 -8.9428 -6.3470 17 1 2 6.6693 -0.6993 17 1 3 11.3652 -6.2265 17 1 4 -0.2980 -5.6710 17 1 5 -4.9396 5.4663 17 1 6 -1.5114 -5.1298 17 1 7 -5.4837 2.3558 17 1 8 7.6608 5.0602 17 1 9 0.0275 3.7485 17 1 10 -2.5039 2.0871 17 1 11 -1.9823 3.7033 17 1 12 -0.3436 2.3505 17 1 13 -1.0061 -3.4737 17 1 14 -0.9192 -0.4613 17 1 15 2.4762 -1.4936 17 1 16 1.0674 5.6319 17 1 17 3.4770 -2.6217 17 1 18 -4.0209 -0.2142 17 1 19 0.2874 3.2074 17 1 20 -4.9492 -1.2230 17 2 0 9.0517 0.0000 17 2 1 13.9873 -3.1592 17 2 2 -9.7554 -5.1379 17 2 3 0.9849 6.8625 17 2 4 -7.6655 -4.1261 17 2 5 9.5648 4.2052 17 2 6 -3.8714 -10.9606 17 2 7 -2.2106 7.4132 17 2 8 -9.6178 -11.3962 17 2 9 -4.2777 -3.1180 17 2 10 -8.4367 -8.7166 17 2 11 -1.4835 -2.6580 17 2 12 -3.4157 4.9778 17 2 13 5.7126 -3.9276 17 2 14 1.2524 3.7877 17 2 15 1.7792 -2.8288 17 2 16 2.5786 -1.4262 17 2 17 1.9106 -3.1314 17 2 18 6.9521 3.9442 17 2 19 2.3305 -1.6710 17 3 0 0.4575 0.0000 17 3 1 7.1050 -4.1556 17 3 2 2.6868 -0.5773 17 3 3 7.2678 5.4789 17 3 4 12.8384 3.1769 17 3 5 11.0255 -2.7707 17 3 6 1.2853 3.3742 17 3 7 -2.2775 -0.4805 17 3 8 6.0359 -1.9162 17 3 9 -4.4040 7.4007 17 3 10 4.2483 -6.4158 17 3 11 2.8934 -6.2903 17 3 12 -2.5226 2.7068 17 3 13 2.5298 -0.9796 17 3 14 0.9280 5.0822 17 3 15 0.9289 -0.0263 17 3 16 -1.9996 -8.4234 17 3 17 3.1847 0.1765 17 3 18 3.8935 -0.4163 17 3 19 0.3259 -7.0950 17 4 0 5.3533 -0.0000 17 4 1 8.5867 -1.2376 17 4 2 11.2025 -1.4878 17 4 3 3.0604 8.4875 17 4 4 -5.8516 -1.1196 17 4 5 -0.5274 5.7676 17 4 6 -3.1641 -0.6547 17 4 7 6.9415 -5.7658 17 4 8 -0.6306 -3.4286 17 4 9 -5.8532 7.4595 17 4 10 0.2206 1.5187 17 4 11 -0.1236 -3.8612 17 4 12 0.0781 0.6978 17 4 13 0.0225 -5.5404 17 4 14 3.8253 0.4000 17 4 15 -1.3497 0.4079 17 4 16 -4.0876 -2.2377 17 4 17 2.5453 -1.5337 17 4 18 2.4094 -0.4526 17 5 0 3.4315 0.0000 17 5 1 -12.1787 -6.9788 17 5 2 8.2091 -6.3904 17 5 3 6.4294 -1.2620 17 5 4 5.7116 6.3979 17 5 5 4.4744 -5.3032 17 5 6 4.2839 -3.3643 17 5 7 0.1884 -1.1724 17 5 8 -0.4332 1.9391 17 5 9 -2.2252 -4.1938 17 5 10 6.5579 1.0894 17 5 11 -2.8036 6.4117 17 5 12 -1.8373 1.8886 17 5 13 -5.4599 -3.8075 17 5 14 0.8466 -2.6602 17 5 15 -1.2901 7.1700 17 5 16 0.3165 -0.7004 17 5 17 6.0908 3.1331 17 6 0 -11.6123 0.0000 17 6 1 0.9902 13.7975 17 6 2 -4.2169 0.7170 17 6 3 -8.2351 -1.3505 17 6 4 -2.2632 -0.2416 17 6 5 -2.5170 0.7850 17 6 6 1.5685 5.3902 17 6 7 -1.2885 -1.2955 17 6 8 -3.4045 0.9388 17 6 9 3.4234 3.1315 17 6 10 5.3492 6.2340 17 6 11 4.7469 -1.3175 17 6 12 -1.2795 9.9454 17 6 13 2.3472 2.0747 17 6 14 2.1694 -1.8568 17 6 15 0.2770 2.9249 17 6 16 -1.6261 -7.8471 17 7 0 1.0347 -0.0000 17 7 1 -2.7207 1.7058 17 7 2 -0.6054 1.5369 17 7 3 -2.9292 -6.0572 17 7 4 -5.3419 0.8305 17 7 5 8.0054 5.7609 17 7 6 -2.7291 5.9713 17 7 7 -0.8983 7.5375 17 7 8 -1.1655 -4.1252 17 7 9 3.2501 -2.7431 17 7 10 2.4747 6.2764 17 7 11 -2.1811 1.4234 17 7 12 -5.6130 5.1220 17 7 13 7.1866 -2.8955 17 7 14 8.2490 -7.6021 17 8 0 5.0856 -0.0000 17 8 1 5.6081 1.1459 17 8 2 -0.0832 -13.3473 17 8 3 9.5042 -3.4600 17 8 4 -3.0755 -6.2976 17 8 5 -12.8440 -7.3246 17 8 6 -8.1665 8.8130 17 8 7 -1.8874 -0.0425 17 8 8 0.6526 0.7707 17 8 9 -4.6471 -1.6344 17 8 10 3.9706 7.6641 17 8 11 4.0044 3.9423 17 8 12 6.5031 -2.1018 17 9 0 -25.1494 0.0000 17 9 1 0.3671 6.6439 17 9 2 -9.1320 7.1969 17 9 3 -0.5610 -0.9379 17 9 4 11.8705 5.6821 17 9 5 1.5660 -3.5344 17 9 6 12.2248 -7.9815 17 9 7 -4.1600 -1.2117 17 9 8 8.7744 -0.3477 17 9 9 0.7378 -0.2788 17 9 10 -7.0774 -7.9461 18 0 0 -2.8814 0.0000 18 0 1 -0.0000 -0.6201 18 0 2 3.3448 0.0000 18 0 3 0.0000 0.5133 18 0 4 -5.3157 -0.0000 18 0 5 -0.0000 -6.7708 18 0 6 2.7036 0.0000 18 0 7 -0.0000 -5.2947 18 0 8 7.3558 -0.0000 18 0 9 0.0000 2.4508 18 0 10 4.7821 0.0000 18 0 11 -0.0000 -3.7995 18 0 12 7.1858 0.0000 18 0 13 0.0000 0.7929 18 0 14 1.5806 -0.0000 18 0 15 -0.0000 -3.4401 18 0 16 4.5810 0.0000 18 1 0 -0.7380 0.0000 18 1 1 -1.2542 5.5642 18 1 2 -4.4816 2.6174 18 1 3 3.9223 -6.6701 18 1 4 -3.3339 -6.7623 18 1 5 2.4369 7.3989 18 1 6 -2.4242 -4.3907 18 1 7 5.7572 1.8826 18 1 8 -5.3049 -0.4798 18 1 9 6.7514 -6.6315 18 1 10 3.6366 -0.7720 18 1 11 3.0771 -5.7220 18 1 12 2.3949 -2.6149 18 1 13 6.5885 -1.7813 18 1 14 0.2725 5.4795 18 1 15 -5.3092 5.5054 18 1 16 -0.9340 2.8354 18 2 0 -2.2836 0.0000 18 2 1 -1.8097 -3.0010 18 2 2 0.8906 1.1023 18 2 3 6.9321 2.3383 18 2 4 -2.0426 5.3602 18 2 5 -4.4288 9.2155 18 2 6 0.6380 -5.7262 18 2 7 4.7623 0.5765 18 2 8 -0.9791 -2.4053 18 2 9 -3.2482 -2.8447 18 2 10 0.4226 0.5852 18 2 11 3.8485 8.8919 18 2 12 6.3576 -1.3219 18 2 13 2.9914 4.5713 18 2 14 2.1332 -1.5197 18 2 15 0.2748 2.9366 18 2 16 1.4513 8.5141 18 3 0 5.5288 -0.0000 18 3 1 2.5993 -5.7257 18 3 2 3.4784 4.2138 18 3 3 5.9076 -1.1792 18 3 4 3.4443 -5.2816 18 3 5 5.6160 -0.2039 18 3 6 -7.7589 -1.3878 18 3 7 5.2475 4.7504 18 3 8 2.1348 6.3253 18 3 9 3.2986 1.9640 18 3 10 -1.4206 -0.0412 18 3 11 -4.2040 1.8559 18 3 12 -0.6471 0.5294 18 3 13 -3.6795 0.7036 18 3 14 5.2617 -5.2315 18 3 15 1.2425 -2.6555 18 4 0 -3.0089 0.0000 18 4 1 9.4493 -0.1992 18 4 2 5.3484 -3.2446 18 4 3 0.4022 1.5777 18 4 4 3.1444 3.8263 18 4 5 2.1509 -0.4640 18 4 6 -0.6226 2.0432 18 4 7 5.8559 -1.6844 18 4 8 0.0458 -6.2141 18 4 9 -2.8204 -0.1963 18 4 10 -1.3608 -1.4201 18 4 11 -1.9040 -0.8295 18 4 12 0.7971 -3.0996 18 4 13 -0.3230 -3.4108 18 4 14 0.7416 2.2847 18 5 0 7.3711 -0.0000 18 5 1 2.9938 -3.5497 18 5 2 0.7118 -0.9673 18 5 3 4.4331 0.3244 18 5 4 0.9223 2.4584 18 5 5 0.4040 -7.4330 18 5 6 -2.9273 -4.0470 18 5 7 -0.6348 0.6067 18 5 8 2.3579 7.2358 18 5 9 -7.5973 3.1694 18 5 10 2.6978 -6.7534 18 5 11 1.0841 -3.3482 18 5 12 -5.0067 3.3298 18 5 13 1.5301 2.0238 18 6 0 4.7826 -0.0000 18 6 1 3.7757 -0.2146 18 6 2 1.3881 3.8713 18 6 3 2.2157 -3.5717 18 6 4 0.8614 -1.7010 18 6 5 1.9821 3.7569 18 6 6 3.7356 -5.4654 18 6 7 0.1741 -8.4844 18 6 8 7.0458 0.1168 18 6 9 3.0129 1.4285 18 6 10 0.4284 0.8043 18 6 11 -2.2844 -5.5445 18 7 0 3.2602 -0.0000 18 7 1 3.7561 -2.7058 18 7 2 -10.6074 1.6987 18 7 3 5.4010 -10.7774 18 7 4 -4.2489 5.1008 18 7 5 8.6806 1.9402 18 7 6 3.5201 7.9740 18 7 7 -8.0265 -3.8755 18 7 8 -0.8584 8.2195 18 7 9 2.6656 -7.3072 18 8 0 -2.5291 0.0000 18 8 1 7.3941 9.6854 18 8 2 -3.9461 -0.6162 18 8 3 1.9223 5.7931 18 8 4 -7.4935 1.3839 18 8 5 0.4602 -1.2313 18 8 6 -0.3534 1.5779 19 0 1 -0.6757 0.0000 19 0 2 -0.0000 -0.6187 19 0 3 4.2585 0.0000 19 0 4 0.0000 2.1666 19 0 5 -1.5141 0.0000 19 0 6 0.0000 4.4264 19 0 7 -5.3940 -0.0000 19 0 8 0.0000 2.6476 19 0 9 9.2165 0.0000 19 0 10 -0.0000 -2.9857 19 0 11 0.9199 -0.0000 19 1 0 4.5851 0.0000 19 1 1 3.1726 -3.3222 19 1 2 -1.5350 -3.1608 19 1 3 2.4549 -10.0565 19 1 4 1.3161 9.6566 19 1 5 -4.8503 0.7755 19 1 6 11.1263 0.4165 19 1 7 3.3106 -1.5838 19 1 8 -3.8641 -4.3895 19 1 9 1.9073 -0.6269 19 1 10 2.2764 4.0600 19 1 11 1.6294 7.2966 19 2 0 0.5725 -0.0000 19 2 1 -7.5080 6.2857 19 2 2 -4.6358 3.3560 19 2 3 -4.6464 0.7334 19 2 4 -0.5111 -1.1719 19 2 5 -6.2226 -5.4375 19 2 6 -4.3493 3.2984 19 2 7 4.9063 -1.7064 19 2 8 3.7206 -0.5108 19 2 9 4.2589 5.9451 19 2 10 2.9883 -3.3018 19 2 11 1.4733 1.8758 19 3 0 5.3787 -0.0000 19 3 1 -2.5660 3.0266 19 3 2 2.4927 -4.6837 19 3 3 -4.2365 2.2585 19 3 4 -2.8680 -1.2255 19 3 5 4.0045 5.0685 19 3 6 0.8931 -4.5462 19 3 7 4.5347 -3.8779 19 3 8 -6.8109 -3.9624 19 3 9 2.4590 -2.2265 19 3 10 -2.9510 -0.2628 19 4 0 2.7176 -0.0000 19 4 1 4.1035 1.8358 19 4 2 4.5721 2.0010 19 4 3 7.8192 0.1030 19 4 4 -0.4761 -1.4630 19 4 5 3.8841 4.7893 19 4 6 1.1470 3.6234 19 4 7 1.8503 -1.5313 19 4 8 5.4375 1.1009 19 5 0 0.5536 0.0000 19 5 1 -5.3984 -3.9564 19 5 2 -0.1198 -1.0523 19 5 3 2.4402 3.4190 19 5 4 0.2556 0.7660 19 5 5 3.1271 5.4909 19 5 6 -2.5615 -3.2750 19 6 0 -5.8823 0.0000 19 6 1 2.7773 1.4494 19 6 2 1.5865 1.5418 0 0 0 0.0 0.0 ; _shelx_fab_checksum 88501 _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 0.66445(10) 0.33555(10) 0.5000 0.0357(7) Uani 1 2 d S TU P . . Al2 Al 0.61849(10) 0.38681(11) 0.41706(4) 0.0341(5) Uani 1 1 d . U . . . Al3 Al 0.5000 0.5000 0.38582(5) 0.0319(7) Uani 1 2 d S TU P . . O2 O 0.5683(2) 0.4707(2) 0.41763(9) 0.0351(11) Uani 1 1 d . U . . . H2 H 0.5793 0.5018 0.4365 0.042 Uiso 1 1 calc R U . . . O3 O 0.6391(2) 0.3961(2) 0.36623(9) 0.0415(11) Uani 1 1 d . U . . . O1 O 0.6013(2) 0.3645(2) 0.46488(8) 0.0301(10) Uani 1 1 d . U . . . H1 H 0.5546 0.3683 0.4724 0.036 Uiso 1 1 calc R U . . . O4 O 0.5563(3) 0.4702(3) 0.34610(9) 0.0597(16) Uani 1 1 d . U . . . C1 C 0.6130(4) 0.4345(4) 0.34071(14) 0.0453(19) Uani 1 1 d . U . . . C26 C 0.7602(5) 0.6241(4) 0.13895(15) 0.057(2) Uani 1 1 d . U . . . H26 H 0.7566 0.6223 0.1644 0.068 Uiso 1 1 calc R U . . . C23 C 0.7678(4) 0.6310(3) 0.06437(16) 0.054(2) Uani 1 1 d . U . . . H23 H 0.7679 0.6321 0.0389 0.065 Uiso 1 1 calc R U . . . C20 C 0.9724(4) 0.1518(4) 0.11008(14) 0.0341(16) Uani 1 1 d . U . . . C25 C 0.7732(4) 0.6933(4) 0.12189(14) 0.059(2) Uani 1 1 d . U . . . H25 H 0.7754 0.7351 0.1352 0.071 Uiso 1 1 calc R U . . . C22 C 0.7532(5) 0.5683(4) 0.08343(16) 0.065(2) Uani 1 1 d . U . . . H22 H 0.7429 0.5281 0.0699 0.078 Uiso 1 1 calc R U . . . C24 C 0.7819(4) 0.6908(3) 0.08439(14) 0.0408(17) Uani 1 1 d . U . . . C27 C 0.8052(4) 0.7581(3) 0.06679(14) 0.0409(18) Uani 1 1 d . U . . . C17 C 0.9306(4) 0.2049(4) 0.11870(14) 0.0392(16) Uani 1 1 d . U . . . C7 C 0.6087(4) 0.4710(4) 0.27600(14) 0.061(2) Uani 1 1 d . U . . . H7 H 0.5708 0.4998 0.2822 0.074 Uiso 1 1 calc R U . . . C21 C 0.7532(4) 0.5632(4) 0.12009(15) 0.0481(18) Uani 1 1 d . U . . . C5 C 0.6890(4) 0.4321(4) 0.23323(15) 0.056(2) Uani 1 1 d . U . . . C16 C 0.8635(4) 0.2021(4) 0.13551(18) 0.053(2) Uani 1 1 d . U . . . H16 H 0.8477 0.1567 0.1405 0.064 Uiso 1 1 calc R U . . . C8 C 0.7257(5) 0.4341(4) 0.19538(16) 0.063(2) Uani 1 1 d . U . . . C2 C 0.6413(4) 0.4309(4) 0.30306(14) 0.0451(18) Uani 1 1 d . U . . . C18 C 0.9471(4) 0.2815(3) 0.11117(16) 0.0466(18) Uani 1 1 d . U . . . H18 H 0.9895 0.2923 0.0996 0.056 Uiso 1 1 calc R U . . . C3 C 0.6988(5) 0.3849(5) 0.29442(17) 0.091(3) Uani 1 1 d . U . . . H3 H 0.7174 0.3525 0.3110 0.109 Uiso 1 1 calc R U . . . C4 C 0.7225(4) 0.3928(4) 0.26120(15) 0.063(2) Uani 1 1 d . U . . . H4 H 0.7649 0.3708 0.2554 0.075 Uiso 1 1 calc R U . . . C14 C 0.8375(4) 0.3190(4) 0.13577(15) 0.0461(18) Uani 1 1 d . U . . . C6 C 0.6312(5) 0.4689(5) 0.24065(17) 0.078(3) Uani 1 1 d . U . . . H6 H 0.6068 0.4924 0.2222 0.094 Uiso 1 1 calc R U . . . C13 C 0.7176(4) 0.4948(4) 0.17432(14) 0.056(2) Uani 1 1 d . U . . . H13 H 0.6940 0.5344 0.1831 0.068 Uiso 1 1 calc R U . . . C19 C 0.9052(4) 0.3335(4) 0.12006(15) 0.0469(18) Uani 1 1 d . U . . . H19 H 0.9194 0.3798 0.1162 0.056 Uiso 1 1 calc R U . . . C10 C 0.7929(4) 0.3778(4) 0.14765(15) 0.051(2) Uani 1 1 d . U . . . C15 C 0.8246(5) 0.2461(4) 0.14418(18) 0.059(2) Uani 1 1 d . U . . . H15 H 0.7839 0.2340 0.1569 0.071 Uiso 1 1 calc R U . . . C12 C 0.7467(4) 0.4930(4) 0.13938(15) 0.054(2) Uani 1 1 d . U . . . C11 C 0.7864(5) 0.4407(4) 0.12716(16) 0.064(2) Uani 1 1 d . U . . . H11 H 0.8102 0.4454 0.1050 0.076 Uiso 1 1 calc R U . . . C9 C 0.7595(4) 0.3697(4) 0.18238(15) 0.057(2) Uani 1 1 d . U . . . H9 H 0.7593 0.3276 0.1954 0.068 Uiso 1 1 calc R U . . . O8 O 0.8255(2) 0.8048(2) 0.08854(9) 0.0425(12) Uani 1 1 d . U . . . O10 O 0.7343(2) 0.3953(3) 0.48191(9) 0.0466(12) Uani 1 1 d . U . . . O5 O 1.0422(2) 0.1664(2) 0.09808(9) 0.0390(11) Uani 1 1 d . U . . . O6 O 0.9593(3) 0.0891(2) 0.11635(10) 0.0395(11) Uani 1 1 d . U . . . O9 O 0.7049(2) 0.4339(3) 0.42537(10) 0.0456(12) Uani 1 1 d . U . . . O7 O 0.8038(3) 0.7625(2) 0.03187(8) 0.0505(14) Uani 1 1 d . U . . . C28 C 0.7478(3) 0.4286(4) 0.45328(15) 0.0352(15) Uani 1 1 d . U . . . C6G C 0.8472(4) 0.4813(5) 0.41767(18) 0.069(3) Uani 1 1 d . U . . . H6G H 0.8175 0.4926 0.3983 0.083 Uiso 1 1 calc R U . . . C1G C 0.8221(4) 0.4507(5) 0.44794(17) 0.062(2) Uani 1 1 d . U . . . C5G C 0.9168(4) 0.4954(6) 0.4160(2) 0.092(4) Uani 1 1 d . U . . . H5G H 0.9371 0.5077 0.3937 0.111 Uiso 1 1 calc R U . . . C2G C 0.8677(4) 0.4394(8) 0.4789(2) 0.112(5) Uani 1 1 d . U . . . H2G H 0.8497 0.4220 0.5008 0.134 Uiso 1 1 calc R U . . . C4G C 0.9575(4) 0.4920(8) 0.44635(18) 0.108(4) Uani 1 1 d . U . . . C3G C 0.9367(4) 0.4544(7) 0.4757(2) 0.118(5) Uani 1 1 d . U . . . H3G H 0.9690 0.4393 0.4932 0.141 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 0.0416(11) 0.0416(11) 0.0239(10) -0.0020(9) -0.0020(9) 0.0027(19) Al2 0.0389(12) 0.0402(11) 0.0233(7) 0.0038(8) -0.0037(8) -0.0002(14) Al3 0.0386(16) 0.0370(16) 0.0201(10) 0.000 0.000 0.0038(19) O2 0.042(2) 0.034(2) 0.0291(17) -0.0027(18) -0.0075(18) 0.006(3) O3 0.035(2) 0.052(3) 0.0374(19) 0.003(2) 0.0027(18) 0.008(3) O1 0.029(2) 0.040(2) 0.0212(16) 0.0059(16) -0.0032(16) 0.002(3) O4 0.061(3) 0.096(4) 0.0223(18) 0.007(2) 0.007(2) 0.036(4) C1 0.052(4) 0.060(4) 0.024(3) 0.010(3) 0.016(3) 0.020(5) C26 0.098(6) 0.039(4) 0.034(3) 0.009(3) 0.001(4) -0.004(5) C23 0.083(6) 0.038(4) 0.041(3) 0.003(3) 0.002(4) -0.008(5) C20 0.049(4) 0.031(3) 0.022(3) -0.004(3) 0.003(3) -0.001(4) C25 0.109(7) 0.037(4) 0.032(3) 0.006(3) 0.007(4) -0.009(5) C22 0.106(7) 0.044(4) 0.045(3) 0.001(3) 0.016(4) -0.010(5) C24 0.052(4) 0.041(3) 0.030(3) 0.002(3) 0.003(3) -0.003(4) C27 0.057(5) 0.033(3) 0.033(3) 0.008(3) 0.000(3) -0.012(4) C17 0.050(4) 0.029(3) 0.038(3) -0.002(3) 0.019(3) -0.003(4) C7 0.081(5) 0.070(5) 0.034(3) 0.005(3) 0.021(3) 0.030(6) C21 0.057(5) 0.039(3) 0.048(3) 0.008(3) 0.019(3) -0.001(4) C5 0.083(5) 0.056(5) 0.030(3) 0.011(3) 0.027(3) 0.012(5) C16 0.055(4) 0.024(4) 0.080(4) -0.004(3) 0.035(4) -0.014(4) C8 0.101(6) 0.046(4) 0.041(3) 0.022(3) 0.030(4) 0.029(5) C2 0.046(4) 0.055(4) 0.034(3) 0.004(3) 0.015(3) 0.009(5) C18 0.045(4) 0.032(3) 0.063(4) 0.003(3) 0.018(4) -0.010(4) C3 0.107(6) 0.115(7) 0.051(4) 0.028(4) 0.044(4) 0.053(7) C4 0.076(5) 0.072(5) 0.041(3) 0.010(3) 0.024(3) 0.015(6) C14 0.057(4) 0.041(4) 0.041(3) -0.003(3) 0.022(3) -0.005(4) C6 0.095(6) 0.090(6) 0.048(3) 0.015(4) 0.029(4) 0.037(7) C13 0.075(5) 0.042(4) 0.051(3) 0.014(3) 0.025(4) 0.015(5) C19 0.053(4) 0.036(4) 0.052(3) 0.001(3) 0.018(3) -0.004(4) C10 0.072(5) 0.042(4) 0.039(3) 0.007(3) 0.025(3) 0.006(4) C15 0.062(5) 0.039(4) 0.075(4) 0.002(4) 0.052(4) 0.003(5) C12 0.077(5) 0.043(4) 0.043(3) 0.007(3) 0.024(3) 0.004(4) C11 0.103(6) 0.049(4) 0.039(3) 0.009(3) 0.046(4) 0.016(5) C9 0.082(5) 0.050(4) 0.038(3) 0.013(3) 0.027(3) 0.027(5) O8 0.058(3) 0.042(2) 0.0277(18) 0.0002(19) -0.004(2) -0.017(3) O10 0.025(2) 0.079(3) 0.0358(19) 0.007(2) -0.0027(18) 0.005(3) O5 0.049(3) 0.024(2) 0.044(2) -0.0098(19) 0.030(2) 0.009(3) O6 0.041(3) 0.033(2) 0.044(2) 0.0033(19) 0.004(2) -0.001(3) O9 0.029(2) 0.052(3) 0.056(2) 0.017(2) -0.010(2) -0.015(3) O7 0.079(3) 0.050(3) 0.0225(16) 0.0081(18) -0.004(2) -0.028(4) C28 0.022(3) 0.037(4) 0.046(3) -0.004(3) -0.001(3) 0.016(4) C6G 0.038(4) 0.114(7) 0.056(4) -0.003(4) -0.001(3) -0.015(5) C1G 0.036(3) 0.103(7) 0.048(3) -0.019(4) -0.002(3) -0.012(5) C5G 0.042(4) 0.169(11) 0.065(4) 0.003(6) -0.005(3) -0.021(6) C2G 0.038(4) 0.230(14) 0.067(4) 0.035(6) -0.015(3) -0.026(6) C4G 0.029(4) 0.236(12) 0.059(4) 0.011(6) -0.009(3) -0.034(6) C3G 0.031(4) 0.245(15) 0.077(5) 0.042(7) -0.014(4) -0.030(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 95.5(3) 8_666 . O1 Al1 O10 93.59(18) . 8_666 O1 Al1 O10 91.99(17) . . O1 Al1 O10 91.99(17) 8_666 8_666 O1 Al1 O10 93.58(18) 8_666 . O1 Al1 O7 173.34(18) 8_666 6_645 O1 Al1 O7 89.88(17) 8_666 2_645 O1 Al1 O7 89.88(17) . 6_645 O1 Al1 O7 173.34(19) . 2_645 O10 Al1 O10 171.7(3) 8_666 . O10 Al1 O7 83.77(19) . 2_645 O10 Al1 O7 90.1(2) . 6_645 O10 Al1 O7 83.77(19) 8_666 6_645 O10 Al1 O7 90.1(2) 8_666 2_645 O7 Al1 O7 85.0(3) 6_645 2_645 O2 Al2 O3 92.13(18) . . O2 Al2 O8 173.48(19) . 6_645 O2 Al2 O9 92.1(2) . . O1 Al2 O2 95.53(18) . . O1 Al2 O3 171.8(2) . . O1 Al2 O8 90.75(18) . 6_645 O1 Al2 O5 91.10(19) . 5_455 O1 Al2 O9 96.40(18) . . O8 Al2 O3 81.70(18) 6_645 . O5 Al2 O2 94.03(19) 5_455 . O5 Al2 O3 85.41(18) 5_455 . O5 Al2 O8 87.6(2) 5_455 6_645 O5 Al2 O9 169.8(2) 5_455 . O9 Al2 O3 86.23(19) . . O9 Al2 O8 85.4(2) . 6_645 O2 Al3 O2 101.1(2) . 3_665 O2 Al3 O4 89.74(17) . . O2 Al3 O4 168.80(19) . 3_665 O2 Al3 O4 89.74(17) 3_665 3_665 O2 Al3 O4 168.80(19) 3_665 . O2 Al3 O6 92.58(18) . 5_455 O2 Al3 O6 92.58(18) 3_665 6_655 O2 Al3 O6 90.51(19) 3_665 5_455 O2 Al3 O6 90.51(19) . 6_655 O4 Al3 O4 79.7(3) 3_665 . O6 Al3 O4 86.0(2) 6_655 3_665 O6 Al3 O4 90.3(2) 5_455 3_665 O6 Al3 O4 86.0(2) 5_455 . O6 Al3 O4 90.3(2) 6_655 . O6 Al3 O6 175.1(3) 5_455 6_655 Al3 O2 Al2 128.2(2) . . C1 O3 Al2 132.9(4) . . Al2 O1 Al1 128.2(2) . . C1 O4 Al3 138.5(4) . . O3 C1 O4 120.7(5) . . O3 C1 C2 120.6(6) . . O4 C1 C2 118.1(6) . . C21 C26 C25 124.3(5) . . C24 C23 C22 118.3(5) . . C17 C20 O5 119.1(6) . . O6 C20 C17 124.7(7) . . O6 C20 O5 115.5(7) . . C24 C25 C26 114.1(6) . . C21 C22 C23 123.7(7) . . C23 C24 C25 122.2(6) . . C23 C24 C27 122.2(5) . . C25 C24 C27 115.6(6) . . O8 C27 C24 115.0(4) . . O8 C27 O7 126.5(6) . . O7 C27 C24 118.5(6) . . C20 C17 C16 128.1(7) . . C20 C17 C18 124.4(6) . . C16 C17 C18 107.5(7) . . C6 C7 C2 121.2(7) . . C26 C21 C12 121.6(5) . . C22 C21 C26 116.4(6) . . C22 C21 C12 121.9(6) . . C4 C5 C8 117.1(7) . . C6 C5 C8 122.8(6) . . C6 C5 C4 120.0(6) . . C15 C16 C17 131.7(7) . . C13 C8 C5 117.6(6) . . C13 C8 C9 124.2(5) . . C9 C8 C5 117.9(5) . . C7 C2 C1 118.2(6) . . C7 C2 C3 121.0(6) . . C3 C2 C1 120.7(6) . . C19 C18 C17 123.6(6) . . C4 C3 C2 113.4(7) . . C3 C4 C5 125.3(8) . . C19 C14 C10 119.3(6) . . C19 C14 C15 115.0(7) . . C15 C14 C10 124.8(6) . . C5 C6 C7 117.9(7) . . C12 C13 C8 116.2(7) . . C18 C19 C14 120.0(6) . . C11 C10 C14 122.4(5) . . C11 C10 C9 121.5(6) . . C9 C10 C14 116.0(6) . . C16 C15 C14 121.8(7) . . C13 C12 C21 116.0(6) . . C11 C12 C21 117.2(5) . . C11 C12 C13 123.7(6) . . C12 C11 C10 120.3(5) . . C10 C9 C8 113.2(6) . . C27 O8 Al2 133.3(4) . 6_655 C28 O10 Al1 138.6(4) . . C20 O5 Al2 135.7(4) . 5 C20 O6 Al3 141.6(6) . 5 C28 O9 Al2 128.9(4) . . C27 O7 Al1 130.5(4) . 4_564 O10 C28 O9 124.3(6) . . O10 C28 C1G 116.6(6) . . O9 C28 C1G 117.9(5) . . C1G C6G C5G 118.2(8) . . C6G C1G C28 124.8(7) . . C6G C1G C2G 119.9(7) . . C2G C1G C28 115.2(6) . . C6G C5G C4G 120.9(8) . . C3G C2G C1G 119.1(8) . . C5G C4G C4G 123.5(6) . 3_765 C3G C4G C5G 120.7(9) . . C3G C4G C4G 112.8(8) . 3_765 C2G C3G C4G 117.8(8) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.837(4) 8_666 Al1 O1 1.837(4) . Al1 O10 1.864(5) . Al1 O10 1.864(4) 8_666 Al1 O7 1.906(4) 2_645 Al1 O7 1.906(4) 6_645 Al2 O2 1.853(4) . Al2 O3 1.902(4) . Al2 O1 1.824(3) . Al2 O8 1.894(5) 6_645 Al2 O5 1.847(4) 5_455 Al2 O9 1.890(5) . Al3 O2 1.825(4) 3_665 Al3 O2 1.825(4) . Al3 O4 1.886(4) . Al3 O4 1.886(4) 3_665 Al3 O6 1.858(4) 5_455 Al3 O6 1.858(4) 6_655 O3 C1 1.282(7) . O4 C1 1.285(8) . C1 C2 1.475(7) . C26 C25 1.472(9) . C26 C21 1.351(9) . C23 C22 1.404(9) . C23 C24 1.374(8) . C20 C17 1.318(9) . C20 O5 1.421(8) . C20 O6 1.236(7) . C25 C24 1.378(7) . C22 C21 1.340(8) . C24 C27 1.495(8) . C27 O8 1.248(7) . C27 O7 1.276(6) . C17 C16 1.412(10) . C17 C18 1.511(9) . C7 C2 1.391(9) . C7 C6 1.358(8) . C21 C12 1.510(9) . C5 C8 1.546(8) . C5 C4 1.413(9) . C5 C6 1.327(10) . C16 C15 1.157(9) . C8 C13 1.392(9) . C8 C9 1.458(9) . C2 C3 1.431(10) . C18 C19 1.306(9) . C3 C4 1.301(8) . C14 C19 1.432(9) . C14 C10 1.464(9) . C14 C15 1.435(10) . C13 C12 1.389(8) . C10 C11 1.413(9) . C10 C9 1.424(8) . C12 C11 1.322(9) . O8 Al2 1.894(5) 6_655 O10 C28 1.246(7) . O5 Al2 1.847(4) 5 O6 Al3 1.858(4) 5 O9 C28 1.307(7) . O7 Al1 1.906(4) 4_564 C28 C1G 1.482(9) . C6G C1G 1.335(10) . C6G C5G 1.348(10) . C1G C2G 1.437(9) . C5G C4G 1.350(9) . C2G C3G 1.343(11) . C4G C4G 1.639(14) 3_765 C4G C3G 1.345(13) . loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 -0.306 -0.787 -0.035 8712.1 9756.3