#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519542.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_4519542 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_0.32 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 19.2263(19) _cell_length_b 19.2263(19) _cell_length_c 36.708(3) _cell_measurement_reflns_used 4487 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 14.28 _cell_measurement_theta_min 2.25 _cell_volume 13569(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 0.518 _diffrn_measured_fraction_theta_max 0.875 _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 0.0592 _diffrn_reflns_av_unetI/netI 0.0710 _diffrn_reflns_Laue_measured_fraction_full 0.518 _diffrn_reflns_Laue_measured_fraction_max 0.875 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 17486 _diffrn_reflns_point_group_measured_fraction_full 0.505 _diffrn_reflns_point_group_measured_fraction_max 0.872 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 14.357 _diffrn_reflns_theta_min 0.834 _diffrn_source ; Advanced Light Source, station 12.2.2 ; _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.031 _exptl_absorpt_correction_T_max 0.7438 _exptl_absorpt_correction_T_min 0.6388 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1259 before and 0.0729 after correction. The Ratio of minimum to maximum transmission is 0.8364. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.629 _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 0.079 _refine_diff_density_min -0.091 _refine_diff_density_rms 0.015 _refine_ls_abs_structure_details ; Flack x determined using 1849 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.9(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 416 _refine_ls_number_reflns 6205 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.965 _refine_ls_R_factor_all 0.0473 _refine_ls_R_factor_gt 0.0323 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0675 _refine_ls_wR_factor_ref 0.0727 _reflns_Friedel_coverage 0.734 _reflns_Friedel_fraction_full 0.489 _reflns_Friedel_fraction_max 0.869 _reflns_number_gt 5044 _reflns_number_total 6205 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_BPDC_0.32GPa _cod_original_cell_volume 13569(3) _cod_database_code 4519542 _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 0.7438 _shelx_estimated_absorpt_t_min 0.6388 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 0.32 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.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 P12_25keV_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 19.2263 19.2263 36.7076 90 90 90 ZERR 8 0.0019 0.0019 0.0025 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 272 152 80 16 L.S. 14 0 0 PLAN 20 TEMP 23 BOND fmap 2 53 acta ABIN REM REM REM WGHT 0.000000 FVAR 0.11669 AL1 4 0.661066 0.338934 0.500000 10.50000 0.04179 0.04179 = 0.03049 -0.00526 -0.00526 0.00392 AL2 4 0.624689 0.400391 0.417094 11.00000 0.03646 0.04274 = 0.03290 0.00153 -0.00083 0.00209 AL3 4 0.500000 0.500000 0.382456 10.50000 0.03894 0.03605 = 0.03263 0.00000 0.00000 0.00006 O2 3 0.565850 0.476573 0.417351 11.00000 0.04346 0.03430 = 0.02933 -0.00408 -0.00300 0.00721 AFIX 43 H2 2 0.569699 0.506453 0.437172 11.00000 -1.20000 AFIX 0 O3 3 0.653137 0.421093 0.368954 11.00000 0.05787 0.06956 = 0.03545 0.01694 0.00745 0.01962 O1 3 0.601877 0.373657 0.464406 11.00000 0.03263 0.04537 = 0.02758 0.00053 -0.00394 0.00753 AFIX 43 H1 2 0.555379 0.378246 0.470960 11.00000 -1.20000 AFIX 0 O4 3 0.563400 0.478521 0.344308 11.00000 0.05180 0.06313 = 0.03102 -0.00099 0.00898 0.00137 C1 1 0.622033 0.449915 0.342889 11.00000 0.04830 0.05232 = 0.04576 -0.01231 0.02304 -0.00623 C26 1 0.805034 0.641272 0.144723 11.00000 0.16969 0.05041 = 0.04056 0.01333 0.02804 0.03080 AFIX 43 H26 2 0.805251 0.643152 0.170039 11.00000 -1.20000 AFIX 0 C23 1 0.802312 0.638950 0.069813 11.00000 0.14399 0.05136 = 0.04500 0.00564 0.01406 0.00472 AFIX 43 H23 2 0.804495 0.637808 0.044511 11.00000 -1.20000 AFIX 0 C20 1 0.994107 0.150700 0.114906 11.00000 0.08128 0.03325 = 0.02774 -0.00081 -0.00467 0.01767 C25 1 0.807928 0.701976 0.125624 11.00000 0.12635 0.05238 = 0.04965 0.00578 0.01754 -0.00189 AFIX 43 H25 2 0.813037 0.743911 0.137964 11.00000 -1.20000 AFIX 0 C22 1 0.798069 0.575920 0.089495 11.00000 0.15081 0.04415 = 0.07814 0.00205 0.03713 -0.00220 AFIX 43 H22 2 0.792966 0.533529 0.077589 11.00000 -1.20000 AFIX 0 C24 1 0.803256 0.701687 0.087472 11.00000 0.06410 0.03555 = 0.04867 0.00853 0.01145 -0.00100 C27 1 0.810122 0.769457 0.068051 11.00000 0.04118 0.06490 = 0.04191 0.01558 0.00186 -0.00866 C17 1 0.953026 0.214269 0.126239 11.00000 0.09545 0.04046 = 0.04215 -0.00205 0.01104 0.02553 C7 1 0.630964 0.486722 0.277544 11.00000 0.09325 0.09273 = 0.04521 0.02458 0.02662 0.03148 AFIX 43 H7 2 0.589175 0.510653 0.279930 11.00000 -1.20000 AFIX 0 C21 1 0.801919 0.579610 0.128607 11.00000 0.14143 0.05561 = 0.05583 0.02962 0.05190 0.02669 C5 1 0.726063 0.450088 0.239793 11.00000 0.13499 0.06161 = 0.06754 0.02253 0.05627 0.04336 C16 1 0.889384 0.206379 0.143374 11.00000 0.08814 0.06564 = 0.08109 0.00752 0.05042 0.03057 AFIX 43 H16 2 0.870904 0.162702 0.148358 11.00000 -1.20000 AFIX 0 C8 1 0.767286 0.451321 0.204147 11.00000 0.16929 0.06479 = 0.06779 0.01938 0.05535 0.04160 C2 1 0.659181 0.451772 0.306925 11.00000 0.06872 0.05139 = 0.04694 0.01173 0.01625 -0.00308 C18 1 0.977858 0.279686 0.119674 11.00000 0.12655 0.03867 = 0.09663 -0.00539 0.06491 0.00521 AFIX 43 H18 2 1.020509 0.285447 0.108109 11.00000 -1.20000 AFIX 0 C3 1 0.720999 0.414590 0.302766 11.00000 0.09989 0.08434 = 0.05985 0.03473 0.01818 0.03953 AFIX 43 H3 2 0.738627 0.389791 0.322462 11.00000 -1.20000 AFIX 0 C4 1 0.756983 0.413723 0.269785 11.00000 0.09883 0.09920 = 0.07755 0.04214 0.05010 0.04499 AFIX 43 H4 2 0.799195 0.390563 0.267357 11.00000 -1.20000 AFIX 0 C14 1 0.879357 0.332099 0.147354 11.00000 0.14270 0.03695 = 0.07474 0.02107 0.06074 0.04907 C6 1 0.665712 0.485668 0.244480 11.00000 0.11271 0.10076 = 0.05506 0.02173 0.02927 0.04834 AFIX 43 H6 2 0.647129 0.510082 0.224893 11.00000 -1.20000 AFIX 0 C13 1 0.765340 0.511762 0.182983 11.00000 0.14650 0.04855 = 0.06672 0.02096 0.05321 0.03706 AFIX 43 H13 2 0.739725 0.550203 0.190499 11.00000 -1.20000 AFIX 0 C19 1 0.939948 0.337123 0.130123 11.00000 0.13726 0.03812 = 0.10213 0.01037 0.06984 0.02708 AFIX 43 H19 2 0.957430 0.381116 0.124919 11.00000 -1.20000 AFIX 0 C10 1 0.842331 0.393755 0.159494 11.00000 0.15802 0.06106 = 0.07324 0.01402 0.07250 0.05143 C15 1 0.854468 0.267264 0.152760 11.00000 0.10251 0.08251 = 0.10062 0.00408 0.06151 0.03925 AFIX 43 H15 2 0.810891 0.262943 0.163522 11.00000 -1.20000 AFIX 0 C12 1 0.803278 0.513301 0.149755 11.00000 0.16832 0.06607 = 0.07148 0.02255 0.07936 0.05664 C11 1 0.838020 0.454064 0.138605 11.00000 0.17077 0.04712 = 0.08838 0.01135 0.08403 0.01789 AFIX 43 H11 2 0.859664 0.454509 0.115949 11.00000 -1.20000 AFIX 0 C9 1 0.803551 0.394515 0.192473 11.00000 0.19288 0.06191 = 0.07884 0.03110 0.07717 0.06254 AFIX 43 H9 2 0.802868 0.354525 0.206722 11.00000 -1.20000 AFIX 0 O8 3 0.815575 0.822834 0.086845 11.00000 0.06308 0.04714 = 0.04265 -0.00722 0.00911 -0.02340 O10 3 0.731498 0.400746 0.484575 11.00000 0.03221 0.06920 = 0.04700 0.00216 -0.00129 -0.00735 O5 3 1.053635 0.159970 0.101747 11.00000 0.04226 0.03854 = 0.05037 -0.00657 0.02100 -0.00329 O6 3 0.966160 0.092268 0.120206 11.00000 0.05460 0.03661 = 0.05742 -0.00576 0.00936 0.01100 O9 3 0.704679 0.453364 0.432304 11.00000 0.03582 0.06028 = 0.05465 0.00545 -0.00877 -0.01954 O7 3 0.806045 0.768165 0.032838 11.00000 0.06474 0.04705 = 0.04009 0.00993 -0.00378 -0.01660 C28 1 0.745902 0.436839 0.457279 11.00000 0.03760 0.06280 = 0.04746 -0.00190 0.00068 -0.01373 C6G 1 0.848493 0.489798 0.424564 11.00000 0.04595 0.12130 = 0.08172 0.02057 -0.00718 -0.02025 AFIX 43 H6G 2 0.820083 0.500459 0.404834 11.00000 -1.20000 AFIX 0 C1G 1 0.820437 0.458508 0.454824 11.00000 0.04800 0.12708 = 0.06677 0.01817 -0.00241 -0.01865 C5G 1 0.920045 0.505908 0.423153 11.00000 0.06298 0.26091 = 0.08200 0.02924 -0.00434 -0.06033 AFIX 43 H5G 2 0.939150 0.526495 0.402526 11.00000 -1.20000 AFIX 0 C2G 1 0.864802 0.445512 0.484610 11.00000 0.05006 0.28073 = 0.10868 0.07972 -0.02492 -0.05664 AFIX 43 H2G 2 0.846177 0.425572 0.505529 11.00000 -1.20000 AFIX 0 C4G 1 0.960940 0.490702 0.452705 11.00000 0.03712 0.18931 = 0.13723 0.00294 -0.00425 -0.04582 C3G 1 0.933944 0.461034 0.483944 11.00000 0.04351 0.28003 = 0.12619 0.07354 -0.02123 -0.02816 AFIX 43 H3G 2 0.962178 0.451916 0.503954 11.00000 -1.20000 AFIX 0 HKLF 4 REM P12_25keV_0m in P42212 #94 REM R1 = 0.0323 for 5044 Fo > 4sig(Fo) and 0.0473 for all 6205 data REM 416 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.079, deepest hole -0.091, 1-sigma level 0.015 Q1 1 0.5000 0.5000 0.3195 10.50000 0.05 0.08 Q2 1 0.8637 0.5035 0.3959 11.00000 0.05 0.08 Q3 1 0.5183 0.3803 0.4778 11.00000 0.05 0.07 Q4 1 0.8417 0.5168 0.3953 11.00000 0.05 0.07 Q5 1 0.6181 0.5376 0.3194 11.00000 0.05 0.07 Q6 1 0.8407 0.5596 0.4158 11.00000 0.05 0.07 Q7 1 0.8050 0.4110 0.5229 11.00000 0.05 0.07 Q8 1 0.7811 0.5072 0.4145 11.00000 0.05 0.07 Q9 1 0.6981 0.5200 0.4148 11.00000 0.05 0.06 Q10 1 0.8720 0.5002 0.5194 11.00000 0.05 0.06 Q11 1 0.5164 0.4213 0.4222 11.00000 0.05 0.06 Q12 1 0.8795 0.5055 0.1124 11.00000 0.05 0.06 Q13 1 1.0055 0.2996 0.1194 11.00000 0.05 0.06 Q14 1 0.8769 0.5106 0.3961 11.00000 0.05 0.06 Q15 1 0.9201 0.5367 0.3963 11.00000 0.05 0.06 Q16 1 0.7016 0.5114 0.2422 11.00000 0.05 0.06 Q17 1 1.0000 0.5000 0.5212 10.50000 0.05 0.06 Q18 1 0.8601 0.3728 0.5014 11.00000 0.05 0.06 Q19 1 0.8583 0.5247 0.1158 11.00000 0.05 0.06 Q20 1 0.9587 0.2297 0.1210 11.00000 0.05 0.06 ; _shelx_res_checksum 85437 _shelx_hkl_file ; 0 -1 0 -0.07 0.05 0 1 0 0.05 0.06 0 -2 0 28.13 1.94 0 2 0 26.90 1.94 1 2 0 688.35 50.59 1 -2 0 826.08 50.63 -1 2 0 776.30 50.62 -1 -2 0 746.82 50.60 0 -3 0 -0.08 0.18 0 3 0 -0.10 0.15 -1 3 0 4.07 0.47 1 -3 0 4.63 0.50 1 3 0 4.56 0.47 -1 -3 0 3.75 0.48 -2 -3 0 256.61 20.32 2 -3 0 334.80 20.41 2 3 0 321.34 20.36 0 -4 0 0.22 0.27 0 4 0 0.19 0.28 1 -4 0 0.53 0.34 1 4 0 0.33 0.30 -1 -4 0 0.54 0.26 -1 4 0 0.15 0.20 2 4 0 154.80 10.08 -2 4 0 123.05 10.07 2 -4 0 171.65 10.14 -2 -4 0 145.33 10.05 0 -5 0 0.55 0.37 0 5 0 0.01 0.24 1 5 0 177.95 12.63 1 -5 0 191.24 12.65 -1 5 0 189.27 12.67 -2 -5 0 25.88 2.06 2 5 0 28.45 2.11 -2 5 0 27.68 2.12 -3 -5 0 1.25 0.32 3 -5 0 2.11 0.51 -3 5 0 1.54 0.44 3 5 0 1.61 0.42 0 6 0 61.05 4.43 0 -6 0 62.30 4.42 1 -6 0 423.89 26.32 -1 6 0 391.55 26.29 -1 -6 0 378.27 26.24 1 6 0 368.42 26.26 2 -6 0 101.41 6.83 -2 6 0 89.29 6.79 2 6 0 99.70 6.82 -2 -6 0 99.29 6.77 -3 6 0 71.06 5.17 -3 -6 0 73.12 5.10 3 6 0 71.16 5.14 3 -6 0 73.84 5.20 4 6 0 6.69 0.87 0 7 0 -0.50 0.43 0 -7 0 -0.63 0.46 1 7 0 44.39 3.34 -1 -7 0 44.29 3.31 1 -7 0 45.37 3.37 -1 7 0 42.67 3.32 2 7 0 24.32 2.08 2 -7 0 26.23 2.09 -2 7 0 22.85 2.05 -2 -7 0 25.44 2.03 -3 7 0 40.79 3.26 -3 -7 0 44.26 3.20 3 -7 0 44.74 3.34 3 7 0 42.16 3.26 -4 -7 0 49.09 3.45 4 -7 0 48.55 3.64 4 7 0 42.71 3.50 0 8 0 42.67 3.36 0 -8 0 44.65 3.35 1 8 0 29.28 2.48 1 -8 0 30.47 2.48 -1 -8 0 30.86 2.43 -1 8 0 28.31 2.45 2 -8 0 144.98 10.05 2 8 0 143.13 10.04 -2 8 0 141.97 10.06 -2 -8 0 147.55 10.00 3 -8 0 26.05 2.20 -3 -8 0 28.21 2.15 3 8 0 23.03 2.14 -3 8 0 22.99 2.14 4 8 0 47.80 3.81 4 -8 0 53.94 3.89 -4 8 0 47.87 3.81 -4 -8 0 50.04 3.71 5 8 0 -0.23 0.48 5 -8 0 0.50 0.76 0 9 0 -0.55 0.62 0 -9 0 -0.20 0.61 -1 -9 0 60.42 4.31 -1 9 0 54.50 4.33 1 9 0 54.87 4.36 1 -9 0 59.15 4.33 -2 9 0 81.28 6.03 2 9 0 80.60 6.01 -2 -9 0 86.96 5.98 2 -9 0 82.60 6.04 -3 9 0 16.41 1.79 -3 -9 0 18.09 1.77 3 9 0 18.67 1.84 3 -9 0 20.86 1.89 -4 -9 0 148.61 10.28 -4 9 0 148.36 10.41 4 9 0 151.48 10.38 4 -9 0 144.13 10.41 5 -9 0 146.73 10.30 5 9 0 138.45 10.22 -5 -9 0 150.94 10.12 0 -10 0 -0.03 0.65 0 10 0 0.71 0.55 1 10 0 10.62 1.47 -1 10 0 10.77 1.58 -1 -10 0 9.96 1.37 1 -10 0 10.99 1.46 -2 10 0 12.57 1.58 -2 -10 0 14.15 1.49 2 10 0 11.37 1.57 2 -10 0 12.91 1.59 -3 10 0 133.58 9.62 -3 -10 0 134.50 9.49 3 10 0 142.58 9.62 3 -10 0 131.28 9.58 4 10 0 0.22 0.75 -4 -10 0 0.57 0.69 4 -10 0 -0.09 0.72 -4 10 0 -0.21 0.73 5 10 0 4.94 1.05 -5 10 0 4.09 1.10 5 -10 0 5.95 1.23 -5 -10 0 2.52 0.85 6 10 0 0.96 0.79 6 -10 0 0.34 0.76 0 11 0 0.49 0.71 0 -11 0 -0.25 0.62 -1 11 0 -0.23 0.68 -1 -11 0 1.60 0.81 1 11 0 0.06 0.75 1 -11 0 0.06 0.82 -2 -11 0 14.63 1.67 2 -11 0 16.90 1.88 2 11 0 15.34 1.86 -2 11 0 14.86 1.87 3 11 0 2.82 1.02 -3 -11 0 1.89 0.84 -3 11 0 3.84 1.10 3 -11 0 3.04 1.05 4 -11 0 4.60 1.18 -4 -11 0 6.68 1.09 4 11 0 6.33 1.45 -4 11 0 3.18 1.14 -5 -11 0 69.36 5.10 5 11 0 71.02 5.29 5 -11 0 61.99 5.23 -5 11 0 69.32 5.33 6 11 0 36.55 3.18 6 -11 0 34.22 3.18 0 12 0 -0.36 0.91 0 -12 0 0.11 0.70 -1 12 0 7.56 1.62 1 12 0 7.58 1.54 -1 -12 0 5.78 1.19 1 -12 0 9.00 1.39 2 12 0 15.54 2.06 2 -12 0 15.18 1.99 -2 -12 0 16.68 1.84 -2 12 0 16.56 2.05 -3 12 0 3.34 1.13 3 -12 0 2.35 1.20 3 12 0 3.09 1.08 -3 -12 0 1.45 0.86 -4 -12 0 23.56 2.24 4 12 0 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31.22 2.61 1 -5 23 29.48 2.62 5 1 -23 31.12 2.40 -1 -5 23 31.13 2.63 2 5 -23 48.38 3.71 2 -5 23 49.57 3.85 5 -2 -23 46.95 3.24 5 2 -23 47.46 3.55 -2 -5 23 48.22 3.66 3 5 -23 9.71 1.33 5 3 -23 6.93 1.07 -3 -5 23 8.06 1.12 -5 -4 23 13.45 1.28 4 5 -23 12.48 1.48 5 4 -23 10.43 1.43 -4 -5 23 11.98 1.36 -5 -5 23 28.86 2.32 5 5 -23 27.89 2.48 6 0 -23 10.24 1.00 0 6 23 9.66 0.92 0 -6 23 10.40 1.51 0 6 -23 8.25 1.37 6 -1 -23 8.73 0.88 -1 6 23 8.05 0.82 1 6 -23 8.49 1.30 1 -6 23 8.50 1.32 6 1 -23 9.87 1.04 1 6 23 10.43 0.95 -1 -6 23 10.81 1.43 6 -2 -23 54.36 3.87 2 6 -23 56.74 4.36 2 -6 23 57.43 4.43 -2 -6 23 61.26 4.31 6 2 -23 54.78 4.07 3 -6 23 16.21 1.84 6 -3 -23 13.03 1.01 3 6 -23 13.92 1.78 6 3 -23 12.92 1.40 -3 -6 23 14.23 1.55 4 6 -23 1.46 0.89 6 -4 -23 3.42 0.42 6 4 -23 3.89 0.91 -4 -6 23 2.96 0.81 5 6 -23 2.10 1.04 6 -5 -23 4.65 0.52 -5 -6 23 4.04 0.89 6 5 -23 4.32 0.98 5 -6 -23 4.07 0.45 -6 -6 23 0.81 0.59 6 -6 -23 0.21 0.39 6 6 -23 -0.11 0.92 0 -7 23 29.22 2.82 0 7 23 30.81 2.39 7 0 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-1.5055 17 0 7 -1.8251 0.0000 17 0 8 0.0000 1.6558 17 0 9 0.9483 0.0000 17 0 10 -0.0000 -0.8441 17 0 11 0.6488 0.0000 17 0 12 0.0000 4.1022 17 0 13 -3.1232 0.0000 17 0 14 0.0000 0.4782 17 0 15 2.7845 0.0000 17 0 16 0.0000 1.2829 17 0 17 1.6161 -0.0000 17 1 0 -4.3774 0.0000 17 1 1 -0.4412 2.6630 17 1 2 -3.8048 -0.6112 17 1 3 2.4424 0.3462 17 1 4 -7.2607 -1.8802 17 1 5 2.5143 2.8365 17 1 6 -1.4009 3.2112 17 1 7 1.4978 -1.8142 17 1 8 -1.7577 -0.5782 17 1 9 -1.5816 1.9165 17 1 10 -2.1811 -1.9494 17 1 11 -0.1355 -0.5339 17 1 12 -1.8111 1.8438 17 1 13 -1.9368 -0.3666 17 1 14 1.7580 -1.1057 17 1 15 -0.0267 0.7955 17 1 16 -2.2464 1.5297 17 1 17 -0.4498 1.8255 17 2 0 -0.1827 0.0000 17 2 1 1.9041 -1.3550 17 2 2 -3.2152 0.1916 17 2 3 4.0469 3.4594 17 2 4 -1.0672 -3.3014 17 2 5 -0.0889 1.0435 17 2 6 -3.4878 -1.5631 17 2 7 1.3949 -2.2284 17 2 8 -0.4604 2.7900 17 2 9 0.2268 0.4341 17 2 10 1.4632 0.0906 17 2 11 -3.8168 2.2825 17 2 12 -0.9202 -0.9325 17 2 13 4.2333 1.1854 17 2 14 0.7259 0.9578 17 2 15 -2.5777 1.4461 17 2 16 1.8358 -2.4312 17 3 0 -0.2883 -0.0000 17 3 1 5.2229 -2.9532 17 3 2 -0.1179 5.2393 17 3 3 3.2784 -1.9570 17 3 4 0.3103 -0.7732 17 3 5 -5.7281 -1.8283 17 3 6 1.9216 0.6112 17 3 7 1.3375 4.1714 17 3 8 -1.7150 0.7108 17 3 9 -4.7777 3.6373 17 3 10 -1.4544 -2.6146 17 3 11 -3.1610 -1.6385 17 3 12 -1.5097 -2.9629 17 3 13 0.2600 -1.8130 17 3 14 -1.1423 -4.4300 17 3 15 -4.6674 0.0206 17 3 16 1.4956 -2.3806 17 4 0 3.8036 -0.0000 17 4 1 -2.6315 3.3202 17 4 2 2.0114 2.1996 17 4 3 1.1751 3.3579 17 4 4 0.5709 -1.8603 17 4 5 1.7575 3.4496 17 4 6 -0.8230 -3.8196 17 4 7 2.7806 -1.5724 17 4 8 5.0970 -2.7145 17 4 9 0.5675 -2.5245 17 4 10 0.6540 -4.6799 17 4 11 0.0626 2.1378 17 4 12 0.7683 3.8870 17 4 13 -0.1859 0.8977 17 4 14 -1.5975 1.5061 17 4 15 2.1913 0.4373 17 5 0 2.8480 -0.0000 17 5 1 -2.6461 5.9317 17 5 2 -2.9505 -1.3428 17 5 3 -2.9154 -1.0667 17 5 4 3.3841 -7.1064 17 5 5 0.6003 -1.2861 17 5 6 -2.1725 -1.1823 17 5 7 -1.6721 2.8509 17 5 8 1.7942 1.5546 17 5 9 -2.7483 -4.1134 17 5 10 -0.9962 1.0603 17 5 11 0.2632 0.0581 17 5 12 4.7305 -0.9694 17 5 13 2.5030 -3.4992 17 5 14 -1.7021 -0.0616 17 6 0 -0.9255 -0.0000 17 6 1 0.6891 -0.3648 17 6 2 -0.8660 2.4817 17 6 3 -2.9046 -1.0069 17 6 4 0.8133 1.5324 17 6 5 -0.6826 -3.3156 17 6 6 0.4550 0.9413 17 6 7 3.6698 4.6828 17 6 8 1.6463 -0.8072 17 6 9 0.6381 -0.3220 17 6 10 0.8743 0.3489 17 6 11 1.9361 2.9620 17 6 12 -1.9513 3.6662 17 7 0 -8.4737 0.0000 17 7 1 0.2843 -0.6322 17 7 2 -2.1904 -0.2844 17 7 3 -3.0680 8.4141 17 7 4 -1.1201 1.0663 17 7 5 4.2654 0.2900 17 7 6 -7.1647 -0.7142 17 7 7 0.9663 3.1543 17 7 8 0.4555 -0.0102 17 7 9 0.2675 -5.2901 17 7 10 -4.8763 -0.8034 17 8 0 -4.2510 0.0000 17 8 1 1.6403 -2.4835 17 8 2 -1.1021 0.5561 17 8 3 -2.4846 1.6003 17 8 4 -1.8115 -0.9029 17 8 5 1.0562 -0.4203 17 8 6 1.0527 4.0234 17 8 7 -0.9786 0.3829 18 0 0 1.4655 -0.0000 18 0 1 -0.0000 -0.6027 18 0 2 1.6142 -0.0000 18 0 3 0.0000 0.9784 18 0 4 -2.0190 0.0000 18 0 5 0.0000 1.7746 18 0 6 0.4786 0.0000 18 0 7 0.0000 1.8178 18 0 8 -2.8075 -0.0000 18 0 9 -0.0000 -6.1833 18 0 10 -1.0836 -0.0000 18 0 11 0.0000 5.0083 18 0 12 2.7165 -0.0000 18 1 0 -2.7817 0.0000 18 1 1 -2.1883 1.2645 18 1 2 -2.1230 -1.2419 18 1 3 -0.2037 2.8241 18 1 4 -2.9318 -2.9815 18 1 5 2.4745 1.6044 18 1 6 -2.5092 0.8592 18 1 7 -1.3272 -4.8700 18 1 8 0.1027 -0.5278 18 1 9 1.2963 0.9350 18 1 10 0.6071 0.9812 18 1 11 1.1036 -1.9711 18 1 12 -0.8215 -5.9242 18 2 0 -2.7861 0.0000 18 2 1 -1.1395 -1.7580 18 2 2 -0.2737 1.0187 18 2 3 -1.6888 -2.8860 18 2 4 -1.9289 0.9789 18 2 5 0.0239 -0.3014 18 2 6 1.4629 2.3467 18 2 7 -2.4029 1.2262 18 2 8 5.8201 -1.8487 18 2 9 -1.9527 -1.8819 18 2 10 -0.6806 0.8007 18 2 11 -0.5142 4.3894 18 2 12 0.3874 -1.9594 18 3 0 -2.2689 0.0000 18 3 1 -0.7279 -1.2240 18 3 2 -4.7352 1.7642 18 3 3 0.2127 -1.1878 18 3 4 -1.4047 3.5339 18 3 5 -3.1308 0.2786 18 3 6 0.3276 -1.9568 18 3 7 -1.8924 2.7967 18 3 8 0.0518 -0.1998 18 3 9 -1.2235 1.8078 18 3 10 1.6120 -1.6323 18 3 11 2.1366 0.2019 18 4 0 5.9598 0.0000 18 4 1 -1.0308 -0.3934 18 4 2 -0.3180 -3.2370 18 4 3 0.4362 1.0198 18 4 4 -0.0014 -2.8732 18 4 5 4.1581 0.8897 18 4 6 -0.1715 -1.4263 18 4 7 1.1606 0.9729 18 4 8 1.4267 0.9974 18 4 9 -2.3949 0.9032 18 4 10 -0.7536 -1.7075 18 5 0 3.8911 -0.0000 18 5 1 -1.7863 -0.6657 18 5 2 2.6938 1.5081 18 5 3 1.0008 0.7682 18 5 4 1.3888 3.1712 18 5 5 0.0980 -2.0900 18 5 6 -1.4584 1.0614 18 5 7 -2.8406 -1.4249 18 5 8 1.0830 1.3062 18 6 0 2.6760 -0.0000 18 6 1 1.1804 -2.4391 18 6 2 -2.2302 -1.3977 18 6 3 -0.4158 -3.0104 18 6 4 -0.1706 4.6978 18 6 5 2.9728 0.5064 19 0 1 1.5550 0.0000 19 0 2 0.0000 0.3113 19 0 3 7.5529 0.0000 19 0 4 0.0000 0.6120 19 0 5 -2.6968 0.0000 19 1 0 3.3742 0.0000 19 1 1 0.1835 -4.6783 19 1 2 -4.0431 3.4701 19 1 3 2.2322 2.9071 19 1 4 1.8110 -0.3620 19 1 5 1.7048 -1.9811 19 2 0 -3.5672 -0.0000 19 2 1 0.2454 -2.3657 19 2 2 1.4415 1.5811 19 2 3 3.1397 -2.5586 19 2 4 -3.2116 -0.8972 0 0 0 0.0 0.0 ; _shelx_fab_checksum 99431 _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 0.66107(6) 0.33893(6) 0.5000 0.0380(4) Uani 1 2 d S T P . . Al2 Al 0.62469(5) 0.40039(6) 0.41709(2) 0.0374(3) Uani 1 1 d . . . . . Al3 Al 0.5000 0.5000 0.38246(3) 0.0359(4) Uani 1 2 d S T P . . O2 O 0.56585(11) 0.47657(10) 0.41735(4) 0.0357(6) Uani 1 1 d . . . . . H2 H 0.5697 0.5065 0.4372 0.043 Uiso 1 1 calc R . . . . O3 O 0.65314(13) 0.42109(13) 0.36895(6) 0.0543(8) Uani 1 1 d . . . . . O1 O 0.60188(11) 0.37366(11) 0.46441(4) 0.0352(6) Uani 1 1 d . . . . . H1 H 0.5554 0.3782 0.4710 0.042 Uiso 1 1 calc R . . . . O4 O 0.56340(14) 0.47852(13) 0.34431(5) 0.0486(7) Uani 1 1 d . . . . . C1 C 0.6220(2) 0.4499(2) 0.34289(9) 0.0488(12) Uani 1 1 d . . . . . C26 C 0.8050(3) 0.6413(2) 0.14472(10) 0.0869(18) Uani 1 1 d . . . . . H26 H 0.8053 0.6432 0.1700 0.104 Uiso 1 1 calc R . . . . C23 C 0.8023(3) 0.6389(2) 0.06981(10) 0.0801(16) Uani 1 1 d . . . . . H23 H 0.8045 0.6378 0.0445 0.096 Uiso 1 1 calc R . . . . C20 C 0.9941(3) 0.1507(2) 0.11491(8) 0.0474(12) Uani 1 1 d . . . . . C25 C 0.8079(2) 0.7020(2) 0.12562(9) 0.0761(14) Uani 1 1 d . . . . . H25 H 0.8130 0.7439 0.1380 0.091 Uiso 1 1 calc R . . . . C22 C 0.7981(3) 0.5759(2) 0.08949(11) 0.0910(17) Uani 1 1 d . . . . . H22 H 0.7930 0.5335 0.0776 0.109 Uiso 1 1 calc R . . . . C24 C 0.8033(2) 0.70169(18) 0.08747(9) 0.0494(10) Uani 1 1 d . . . . . C27 C 0.8101(2) 0.7695(2) 0.06805(9) 0.0493(11) Uani 1 1 d . . . . . C17 C 0.9530(3) 0.2143(2) 0.12624(9) 0.0594(13) Uani 1 1 d . . . . . C7 C 0.6310(2) 0.4867(2) 0.27754(9) 0.0771(14) Uani 1 1 d . . . . . H7 H 0.5892 0.5107 0.2799 0.092 Uiso 1 1 calc R . . . . C21 C 0.8019(3) 0.5796(2) 0.12861(10) 0.0843(16) Uani 1 1 d . . . . . C5 C 0.7261(3) 0.4501(2) 0.23979(10) 0.0880(17) Uani 1 1 d . . . . . C16 C 0.8894(2) 0.2064(3) 0.14337(10) 0.0783(15) Uani 1 1 d . . . . . H16 H 0.8709 0.1627 0.1484 0.094 Uiso 1 1 calc R . . . . C8 C 0.7673(3) 0.4513(2) 0.20415(11) 0.1006(19) Uani 1 1 d . . . . . C2 C 0.6592(2) 0.4518(2) 0.30693(9) 0.0557(12) Uani 1 1 d . . . . . C18 C 0.9779(3) 0.2797(2) 0.11967(11) 0.0873(18) Uani 1 1 d . . . . . H18 H 1.0205 0.2854 0.1081 0.105 Uiso 1 1 calc R . . . . C3 C 0.7210(3) 0.4146(2) 0.30277(10) 0.0814(15) Uani 1 1 d . . . . . H3 H 0.7386 0.3898 0.3225 0.098 Uiso 1 1 calc R . . . . C4 C 0.7570(2) 0.4137(2) 0.26979(11) 0.0919(17) Uani 1 1 d . . . . . H4 H 0.7992 0.3906 0.2674 0.110 Uiso 1 1 calc R . . . . C14 C 0.8794(3) 0.3321(2) 0.14735(11) 0.0848(19) Uani 1 1 d . . . . . C6 C 0.6657(3) 0.4857(3) 0.24448(10) 0.0895(17) Uani 1 1 d . . . . . H6 H 0.6471 0.5101 0.2249 0.107 Uiso 1 1 calc R . . . . C13 C 0.7653(3) 0.5118(2) 0.18298(9) 0.0873(17) Uani 1 1 d . . . . . H13 H 0.7397 0.5502 0.1905 0.105 Uiso 1 1 calc R . . . . C19 C 0.9399(3) 0.3371(2) 0.13012(12) 0.0925(18) Uani 1 1 d . . . . . H19 H 0.9574 0.3811 0.1249 0.111 Uiso 1 1 calc R . . . . C10 C 0.8423(3) 0.3938(2) 0.15949(11) 0.0974(19) Uani 1 1 d . . . . . C15 C 0.8545(3) 0.2673(3) 0.15276(11) 0.0952(18) Uani 1 1 d . . . . . H15 H 0.8109 0.2629 0.1635 0.114 Uiso 1 1 calc R . . . . C12 C 0.8033(3) 0.5133(2) 0.14976(10) 0.102(2) Uani 1 1 d . . . . . C11 C 0.8380(3) 0.4541(2) 0.13860(11) 0.102(2) Uani 1 1 d . . . . . H11 H 0.8597 0.4545 0.1159 0.123 Uiso 1 1 calc R . . . . C9 C 0.8036(3) 0.3945(2) 0.19247(11) 0.111(2) Uani 1 1 d . . . . . H9 H 0.8029 0.3545 0.2067 0.133 Uiso 1 1 calc R . . . . O8 O 0.81558(13) 0.82283(13) 0.08684(6) 0.0510(7) Uani 1 1 d . . . . . O10 O 0.73150(12) 0.40075(14) 0.48457(6) 0.0495(7) Uani 1 1 d . . . . . O5 O 1.05364(13) 0.15997(13) 0.10175(5) 0.0437(7) Uani 1 1 d . . . . . O6 O 0.96616(14) 0.09227(13) 0.12021(6) 0.0495(7) Uani 1 1 d . . . . . O9 O 0.70468(12) 0.45336(13) 0.43230(6) 0.0502(7) Uani 1 1 d . . . . . O7 O 0.80604(13) 0.76817(12) 0.03284(5) 0.0506(7) Uani 1 1 d . . . . . C28 C 0.74590(19) 0.4368(2) 0.45728(10) 0.0493(11) Uani 1 1 d . . . . . C6G C 0.8485(2) 0.4898(3) 0.42456(11) 0.0830(15) Uani 1 1 d . . . . . H6G H 0.8201 0.5005 0.4048 0.100 Uiso 1 1 calc R . . . . C1G C 0.8204(2) 0.4585(3) 0.45482(11) 0.0806(16) Uani 1 1 d . . . . . C5G C 0.9200(3) 0.5059(4) 0.42315(12) 0.135(3) Uani 1 1 d . . . . . H5G H 0.9391 0.5265 0.4025 0.162 Uiso 1 1 calc R . . . . C2G C 0.8648(2) 0.4455(4) 0.48461(12) 0.146(3) Uani 1 1 d . . . . . H2G H 0.8462 0.4256 0.5055 0.176 Uiso 1 1 calc R . . . . C4G C 0.9609(2) 0.4907(4) 0.45271(16) 0.121(2) Uani 1 1 d . . . . . C3G C 0.9339(3) 0.4610(4) 0.48394(14) 0.150(3) Uani 1 1 d . . . . . H3G H 0.9622 0.4519 0.5040 0.180 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 0.0418(7) 0.0418(7) 0.0305(7) -0.0053(5) -0.0053(5) 0.0039(11) Al2 0.0365(6) 0.0427(7) 0.0329(5) 0.0015(5) -0.0008(5) 0.0021(8) Al3 0.0389(9) 0.0360(9) 0.0326(7) 0.000 0.000 0.0001(11) O2 0.0435(14) 0.0343(13) 0.0293(10) -0.0041(10) -0.0030(11) 0.0072(15) O3 0.0579(17) 0.0696(19) 0.0354(13) 0.0169(13) 0.0075(13) 0.0196(19) O1 0.0326(13) 0.0454(14) 0.0276(10) 0.0005(10) -0.0039(10) 0.0075(16) O4 0.0518(17) 0.063(2) 0.0310(11) -0.0010(12) 0.0090(12) 0.001(2) C1 0.048(3) 0.052(3) 0.046(2) -0.012(2) 0.023(2) -0.006(3) C26 0.170(6) 0.050(3) 0.041(2) 0.013(2) 0.028(3) 0.031(4) C23 0.144(5) 0.051(3) 0.045(2) 0.006(2) 0.014(3) 0.005(4) C20 0.081(4) 0.033(3) 0.0277(18) -0.001(2) -0.005(2) 0.018(4) C25 0.126(4) 0.052(3) 0.050(2) 0.006(2) 0.018(3) -0.002(4) C22 0.151(5) 0.044(3) 0.078(3) 0.002(2) 0.037(3) -0.002(4) C24 0.064(3) 0.036(2) 0.049(2) 0.009(2) 0.011(2) -0.001(3) C27 0.041(3) 0.065(3) 0.042(2) 0.016(2) 0.0019(19) -0.009(3) C17 0.095(4) 0.040(3) 0.042(2) -0.002(2) 0.011(2) 0.026(3) C7 0.093(3) 0.093(4) 0.045(2) 0.025(2) 0.027(2) 0.031(4) C21 0.141(5) 0.056(3) 0.056(3) 0.030(2) 0.052(3) 0.027(4) C5 0.135(5) 0.062(3) 0.068(3) 0.023(2) 0.056(3) 0.043(4) C16 0.088(4) 0.066(4) 0.081(3) 0.008(3) 0.050(3) 0.031(4) C8 0.169(6) 0.065(3) 0.068(3) 0.019(3) 0.055(3) 0.042(4) C2 0.069(3) 0.051(3) 0.047(2) 0.012(2) 0.016(2) -0.003(3) C18 0.127(5) 0.039(3) 0.097(3) -0.005(3) 0.065(3) 0.005(4) C3 0.100(4) 0.084(4) 0.060(3) 0.035(2) 0.018(3) 0.040(4) C4 0.099(4) 0.099(4) 0.078(3) 0.042(3) 0.050(3) 0.045(4) C14 0.143(6) 0.037(3) 0.075(3) 0.021(2) 0.061(3) 0.049(4) C6 0.113(4) 0.101(4) 0.055(3) 0.022(3) 0.029(3) 0.048(5) C13 0.146(5) 0.049(3) 0.067(2) 0.021(2) 0.053(3) 0.037(4) C19 0.137(5) 0.038(3) 0.102(3) 0.010(3) 0.070(4) 0.027(4) C10 0.158(5) 0.061(3) 0.073(3) 0.014(3) 0.073(3) 0.051(4) C15 0.103(4) 0.083(4) 0.101(3) 0.004(3) 0.062(3) 0.039(5) C12 0.168(5) 0.066(3) 0.071(3) 0.023(3) 0.079(3) 0.057(4) C11 0.171(6) 0.047(3) 0.088(3) 0.011(3) 0.084(4) 0.018(4) C9 0.193(6) 0.062(3) 0.079(3) 0.031(3) 0.077(4) 0.063(5) O8 0.0631(18) 0.0471(16) 0.0426(13) -0.0072(13) 0.0091(14) -0.0234(19) O10 0.0322(15) 0.0692(19) 0.0470(13) 0.0022(13) -0.0013(11) -0.0073(18) O5 0.0423(16) 0.0385(16) 0.0504(13) -0.0066(12) 0.0210(12) -0.0033(18) O6 0.0546(18) 0.0366(16) 0.0574(15) -0.0058(13) 0.0094(13) 0.011(2) O9 0.0358(15) 0.0603(18) 0.0547(14) 0.0054(13) -0.0088(13) -0.0195(18) O7 0.0647(17) 0.0471(15) 0.0401(12) 0.0099(11) -0.0038(12) -0.0166(19) C28 0.038(3) 0.063(3) 0.047(2) -0.002(2) 0.001(2) -0.014(3) C6G 0.046(3) 0.121(4) 0.082(3) 0.021(3) -0.007(2) -0.020(4) C1G 0.048(3) 0.127(5) 0.067(3) 0.018(3) -0.002(3) -0.019(4) C5G 0.063(4) 0.261(9) 0.082(3) 0.029(5) -0.004(3) -0.060(5) C2G 0.050(3) 0.281(9) 0.109(4) 0.080(5) -0.025(3) -0.057(5) C4G 0.037(3) 0.189(7) 0.137(4) 0.003(5) -0.004(3) -0.046(4) C3G 0.044(3) 0.280(10) 0.126(4) 0.074(5) -0.021(3) -0.028(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 93.12(13) 8_666 . O1 Al1 O10 90.13(9) . . O1 Al1 O10 94.77(10) . 8_666 O1 Al1 O10 94.77(10) 8_666 . O1 Al1 O10 90.13(9) 8_666 8_666 O1 Al1 O7 90.85(9) . 6_645 O1 Al1 O7 172.79(9) . 2_645 O1 Al1 O7 90.85(9) 8_666 2_645 O1 Al1 O7 172.79(9) 8_666 6_645 O10 Al1 O10 172.88(16) . 8_666 O10 Al1 O7 91.23(10) 8_666 2_645 O10 Al1 O7 83.55(10) . 2_645 O10 Al1 O7 83.55(10) 8_666 6_645 O10 Al1 O7 91.23(10) . 6_645 O7 Al1 O7 85.85(15) 6_645 2_645 O2 Al2 O3 90.86(10) . . O2 Al2 O1 94.00(9) . . O2 Al2 O8 175.90(10) . 6_645 O2 Al2 O5 92.59(11) . 5_455 O2 Al2 O9 93.90(10) . . O3 Al2 O5 89.80(11) . 5_455 O3 Al2 O9 85.91(11) . . O1 Al2 O3 175.15(12) . . O1 Al2 O8 89.81(10) . 6_645 O1 Al2 O5 90.08(10) . 5_455 O1 Al2 O9 93.65(10) . . O8 Al2 O3 85.34(11) 6_645 . O8 Al2 O5 85.87(11) 6_645 5_455 O8 Al2 O9 87.37(12) 6_645 . O5 Al2 O9 172.27(12) 5_455 . O2 Al3 O2 92.74(12) . 3_665 O2 Al3 O4 91.05(9) 3_665 3_665 O2 Al3 O4 91.05(9) . . O2 Al3 O4 176.17(10) 3_665 . O2 Al3 O4 176.16(10) . 3_665 O2 Al3 O6 92.44(10) . 5_455 O2 Al3 O6 91.64(10) 3_665 5_455 O2 Al3 O6 91.64(10) . 6_655 O2 Al3 O6 92.44(10) 3_665 6_655 O4 Al3 O4 85.17(15) . 3_665 O6 Al3 O4 88.79(11) 5_455 . O6 Al3 O4 88.79(11) 6_655 3_665 O6 Al3 O4 86.86(11) 6_655 . O6 Al3 O4 86.86(11) 5_455 3_665 O6 Al3 O6 174.08(15) 5_455 6_655 Al2 O2 Al3 127.25(11) . . C1 O3 Al2 131.8(2) . . Al1 O1 Al2 127.64(12) . . C1 O4 Al3 134.5(2) . . O3 C1 C2 117.0(4) . . O4 C1 O3 126.1(3) . . O4 C1 C2 117.0(4) . . C21 C26 C25 122.5(3) . . C24 C23 C22 120.9(3) . . O5 C20 C17 117.8(4) . . O5 C20 O6 125.1(4) . . O6 C20 C17 117.1(4) . . C26 C25 C24 120.5(4) . . C23 C22 C21 117.7(4) . . C23 C24 C25 118.5(3) . . C23 C24 C27 123.0(3) . . C25 C24 C27 117.9(3) . . O8 C27 C24 117.7(3) . . O8 C27 O7 125.2(3) . . O7 C27 C24 117.1(4) . . C16 C17 C20 119.8(4) . . C18 C17 C20 120.8(5) . . C18 C17 C16 119.3(5) . . C2 C7 C6 119.2(4) . . C26 C21 C22 119.4(3) . . C26 C21 C12 122.0(4) . . C22 C21 C12 118.5(4) . . C4 C5 C8 116.7(5) . . C6 C5 C8 122.9(4) . . C6 C5 C4 120.2(4) . . C17 C16 C15 116.5(5) . . C13 C8 C5 118.3(4) . . C9 C8 C5 121.4(4) . . C9 C8 C13 120.3(4) . . C7 C2 C1 120.7(4) . . C7 C2 C3 119.9(3) . . C3 C2 C1 119.3(4) . . C17 C18 C19 120.2(5) . . C4 C3 C2 121.6(4) . . C3 C4 C5 117.1(4) . . C19 C14 C10 121.1(5) . . C19 C14 C15 116.6(5) . . C15 C14 C10 122.3(5) . . C5 C6 C7 122.0(4) . . C8 C13 C12 118.7(4) . . C14 C19 C18 122.5(5) . . C11 C10 C14 122.7(4) . . C11 C10 C9 115.4(4) . . C9 C10 C14 121.8(4) . . C14 C15 C16 124.7(5) . . C13 C12 C21 117.1(4) . . C11 C12 C21 123.9(3) . . C11 C12 C13 119.0(4) . . C12 C11 C10 123.5(4) . . C8 C9 C10 122.9(4) . . C27 O8 Al2 131.5(2) . 6_655 C28 O10 Al1 138.5(2) . . C20 O5 Al2 134.5(3) . 5 C20 O6 Al3 132.9(3) . 5 C28 O9 Al2 125.6(2) . . C27 O7 Al1 126.3(2) . 4_564 O10 C28 O9 126.0(3) . . O10 C28 C1G 114.5(4) . . O9 C28 C1G 119.4(4) . . C1G C6G C5G 120.6(4) . . C6G C1G C28 123.2(4) . . C6G C1G C2G 117.9(4) . . C2G C1G C28 119.0(4) . . C4G C5G C6G 118.9(5) . . C3G C2G C1G 122.5(5) . . C5G C4G C4G 120.6(4) . 3_765 C5G C4G C3G 121.9(4) . . C3G C4G C4G 117.5(4) . 3_765 C2G C3G C4G 118.1(5) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.857(2) 8_666 Al1 O1 1.857(2) . Al1 O10 1.889(2) . Al1 O10 1.889(2) 8_666 Al1 O7 1.925(2) 6_645 Al1 O7 1.925(2) 2_645 Al2 O2 1.851(2) . Al2 O3 1.892(2) . Al2 O1 1.8635(18) . Al2 O8 1.888(3) 6_645 Al2 O5 1.921(3) 5_455 Al2 O9 1.927(3) . Al3 O2 1.856(2) . Al3 O2 1.856(2) 3_665 Al3 O4 1.902(2) 3_665 Al3 O4 1.902(2) . Al3 O6 1.892(2) 5_455 Al3 O6 1.892(2) 6_655 O3 C1 1.257(4) . O4 C1 1.255(4) . C1 C2 1.501(4) . C26 C25 1.363(5) . C26 C21 1.326(5) . C23 C22 1.413(5) . C23 C24 1.369(5) . C20 C17 1.513(5) . C20 O5 1.255(5) . C20 O6 1.260(4) . C25 C24 1.403(5) . C22 C21 1.439(5) . C24 C27 1.491(5) . C27 O8 1.241(4) . C27 O7 1.295(4) . C17 C16 1.384(6) . C17 C18 1.367(5) . C7 C2 1.382(5) . C7 C6 1.386(5) . C21 C12 1.493(5) . C5 C8 1.530(5) . C5 C4 1.433(5) . C5 C6 1.358(5) . C16 C15 1.393(6) . C8 C13 1.398(5) . C8 C9 1.365(5) . C2 C3 1.395(5) . C18 C19 1.378(5) . C3 C4 1.394(5) . C14 C19 1.329(6) . C14 C10 1.453(5) . C14 C15 1.350(6) . C13 C12 1.421(5) . C10 C11 1.393(5) . C10 C9 1.422(5) . C12 C11 1.382(5) . O8 Al2 1.888(3) 6_655 O10 C28 1.250(4) . O5 Al2 1.921(3) 5 O6 Al3 1.892(2) 5 O9 C28 1.253(4) . O7 Al1 1.925(2) 4_564 C28 C1G 1.495(5) . C6G C1G 1.374(5) . C6G C5G 1.411(6) . C1G C2G 1.409(5) . C5G C4G 1.371(6) . C2G C3G 1.363(6) . C4G C4G 1.544(8) 3_765 C4G C3G 1.382(6) . 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 -0.511 -0.592 -0.865 8992.7 6989.5