#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519541.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_4519541 loop_ _publ_author_name 'Kapustin, Eugene A.' 'Lee, Seungkyu' 'Alshammari, Ahmad S.' 'Yaghi, Omar M.' _publ_section_title ; Molecular Retrofitting Adapts a Metal--Organic Framework to Extreme Pressure ; _journal_issue 6 _journal_name_full 'ACS Central Science' _journal_page_first 662 _journal_page_last 667 _journal_paper_doi 10.1021/acscentsci.7b00169 _journal_volume 3 _journal_year 2017 _chemical_absolute_configuration ad _chemical_formula_moiety 'C34 H21 Al2 O10' _chemical_formula_sum 'C34 H21 Al2 O10' _chemical_formula_weight 643.47 _chemical_name_common 'MOF-520-BPDC_2.45 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 19.083(4) _cell_length_b 19.083(4) _cell_length_c 36.725(7) _cell_measurement_reflns_used 2409 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 13.63 _cell_measurement_theta_min 2.24 _cell_volume 13374(5) _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 0.427 _diffrn_measured_fraction_theta_max 0.947 _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 0.1277 _diffrn_reflns_av_unetI/netI 0.1966 _diffrn_reflns_Laue_measured_fraction_full 0.427 _diffrn_reflns_Laue_measured_fraction_max 0.947 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 13071 _diffrn_reflns_point_group_measured_fraction_full 0.413 _diffrn_reflns_point_group_measured_fraction_max 0.948 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 13.031 _diffrn_reflns_theta_min 0.839 _diffrn_source ; Advanced Light Source, station 12.2.2 ; _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.032 _exptl_absorpt_correction_T_max 0.7437 _exptl_absorpt_correction_T_min 0.2847 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1512 before and 0.0906 after correction. The Ratio of minimum to maximum transmission is 0.3828. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.637 _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 0.179 _refine_diff_density_min -0.197 _refine_diff_density_rms 0.032 _refine_ls_abs_structure_details ; Flack x determined using 1024 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 1.1(8) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.810 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 416 _refine_ls_number_reflns 5012 _refine_ls_number_restraints 387 _refine_ls_restrained_S_all 0.791 _refine_ls_R_factor_all 0.0907 _refine_ls_R_factor_gt 0.0557 _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 0.1401 _refine_ls_wR_factor_ref 0.1590 _reflns_Friedel_coverage 0.719 _reflns_Friedel_fraction_full 0.396 _reflns_Friedel_fraction_max 0.949 _reflns_number_gt 3377 _reflns_number_total 5012 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_2.45GPa _cod_original_cell_volume 13374(6) _cod_database_code 4519541 _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 0.7437 _shelx_estimated_absorpt_t_min 0.2847 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 2.45 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 C4, Al1, O1, O10, Al2, H1, C28, O2, O3, O9, C1G, Al3, H2, C1, C6G, C2G, O4, C2, H6G, C5G, H2G, C3G, C7, C3, H5G, C4G, H3G, H7, C6, H3, C5, H6, H4, C8, C13, C9, H13, C12, C10, H9, C21, C11, C14, C26, C22, H11, C19, C15, H26, C25, C23, H22, C18, H19, C16, H15, H25, C24, H23, C17, H18, H16, C27, C20, O8, O7, O5, O6, 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 P11_25keV_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 19.0828 19.0828 36.7251 90 90 90 ZERR 8 0.0038 0.0038 0.0069 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 RIGU C4 Al1 O1 O10 Al2 H1 C28 O2 O3 O9 C1G Al3 H2 C1 C6G C2G O4 C2 H6G C5G = H2G C3G C7 C3 H5G C4G H3G H7 C6 H3 C5 H6 H4 C8 C13 C9 H13 C12 C10 H9 C21 C11 = C14 C26 C22 H11 C19 C15 H26 C25 C23 H22 C18 H19 C16 H15 H25 C24 H23 C17 H18 = H16 C27 C20 O8 O7 O5 O6 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 fmap 2 53 acta ABIN REM REM REM WGHT 0.000000 FVAR 0.10216 AL1 4 0.664449 0.335551 0.500000 10.50000 0.04844 0.04844 = 0.02165 -0.00501 -0.00501 0.00381 AL2 4 0.618261 0.386094 0.416810 11.00000 0.04443 0.04372 = 0.02470 0.00571 0.00277 0.00802 AL3 4 0.500000 0.500000 0.386280 10.50000 0.03876 0.04597 = 0.03234 0.00000 0.00000 0.00835 O2 3 0.568164 0.470270 0.418374 11.00000 0.04302 0.04781 = 0.02184 -0.00614 -0.00671 0.01048 AFIX 43 H2 2 0.578797 0.500502 0.437452 11.00000 -1.20000 AFIX 0 O3 3 0.640048 0.394744 0.365853 11.00000 0.04536 0.05386 = 0.03901 0.00118 0.00977 0.01309 O1 3 0.600014 0.363930 0.465477 11.00000 0.04041 0.05235 = 0.01638 0.00622 -0.00104 0.00625 AFIX 43 H1 2 0.553683 0.367570 0.473101 11.00000 -1.20000 AFIX 0 O4 3 0.557833 0.471848 0.348360 11.00000 0.06090 0.09695 = 0.03480 0.01057 0.00907 0.03587 C1 1 0.610481 0.431581 0.341537 11.00000 0.03110 0.05211 = 0.03499 -0.00048 0.00474 0.00191 C26 1 0.762387 0.624389 0.140591 11.00000 0.11133 0.05104 = 0.04332 0.00538 0.00634 0.00092 AFIX 43 H26 2 0.765275 0.623157 0.165862 11.00000 -1.20000 AFIX 0 C23 1 0.767248 0.631650 0.062879 11.00000 0.13006 0.05620 = 0.02476 0.00118 0.00959 -0.00907 AFIX 43 H23 2 0.768389 0.632963 0.037572 11.00000 -1.20000 AFIX 0 C20 1 0.973271 0.152207 0.109115 11.00000 0.05697 0.04479 = 0.03654 -0.00253 0.00845 -0.00052 C25 1 0.770521 0.687868 0.120941 11.00000 0.09639 0.06352 = 0.02340 0.00060 0.00830 0.00081 AFIX 43 H25 2 0.769535 0.729820 0.133818 11.00000 -1.20000 AFIX 0 C22 1 0.751815 0.565997 0.083282 11.00000 0.12465 0.06005 = 0.03562 0.00575 0.01876 -0.00433 AFIX 43 H22 2 0.743239 0.525115 0.070237 11.00000 -1.20000 AFIX 0 C24 1 0.779787 0.690574 0.083840 11.00000 0.06162 0.05546 = 0.02900 -0.00603 0.01674 0.00512 C27 1 0.800867 0.758199 0.065811 11.00000 0.10788 0.05182 = 0.03221 0.00044 0.00417 -0.00877 C17 1 0.930160 0.208145 0.118634 11.00000 0.06204 0.04687 = 0.03352 0.00201 0.02314 0.00654 C7 1 0.604471 0.469933 0.274450 11.00000 0.09576 0.08394 = 0.03223 0.00598 0.02262 0.05201 AFIX 43 H7 2 0.567608 0.500273 0.279535 11.00000 -1.20000 AFIX 0 C21 1 0.749798 0.563603 0.120184 11.00000 0.08632 0.05663 = 0.04582 0.00775 0.01833 0.00689 C5 1 0.688144 0.427691 0.232427 11.00000 0.08918 0.04425 = 0.05097 -0.00506 0.03198 0.02137 C16 1 0.864868 0.202364 0.133783 11.00000 0.06736 0.03819 = 0.04410 -0.00247 0.02517 0.00251 AFIX 43 H16 2 0.849522 0.156356 0.136265 11.00000 -1.20000 AFIX 0 C8 1 0.722083 0.430675 0.193213 11.00000 0.11739 0.04974 = 0.05171 0.01352 0.04548 0.03870 C2 1 0.638308 0.422825 0.303933 11.00000 0.06557 0.09133 = 0.04773 0.00665 0.01116 0.02670 C18 1 0.946931 0.279149 0.107310 11.00000 0.08827 0.04563 = 0.08138 0.00720 0.05392 0.00599 AFIX 43 H18 2 0.987165 0.288835 0.093935 11.00000 -1.20000 AFIX 0 C3 1 0.692365 0.382229 0.292048 11.00000 0.11544 0.10237 = 0.06632 0.02259 0.04481 0.05297 AFIX 43 H3 2 0.711180 0.349996 0.308332 11.00000 -1.20000 AFIX 0 C4 1 0.719580 0.385156 0.259707 11.00000 0.10768 0.07490 = 0.06080 0.01024 0.04242 0.04012 AFIX 43 H4 2 0.759669 0.359423 0.254363 11.00000 -1.20000 AFIX 0 C14 1 0.834392 0.318510 0.134982 11.00000 0.08506 0.04761 = 0.04522 0.00208 0.02708 0.00890 C6 1 0.631188 0.464018 0.242257 11.00000 0.10635 0.09770 = 0.05008 0.00215 0.02700 0.05539 AFIX 43 H6 2 0.608090 0.487839 0.223709 11.00000 -1.20000 AFIX 0 C13 1 0.711227 0.493278 0.171365 11.00000 0.09439 0.05968 = 0.04862 0.01177 0.03743 0.02582 AFIX 43 H13 2 0.683324 0.530073 0.179460 11.00000 -1.20000 AFIX 0 C19 1 0.899361 0.333520 0.117473 11.00000 0.08330 0.05051 = 0.05448 0.00118 0.03116 0.00259 AFIX 43 H19 2 0.911056 0.379871 0.112545 11.00000 -1.20000 AFIX 0 C10 1 0.790804 0.375659 0.148737 11.00000 0.09356 0.05666 = 0.04677 0.00633 0.03415 0.01771 C15 1 0.823055 0.245627 0.144618 11.00000 0.08307 0.04776 = 0.04645 0.00867 0.03933 0.01419 AFIX 43 H15 2 0.784796 0.232383 0.158714 11.00000 -1.20000 AFIX 0 C12 1 0.743484 0.495252 0.138968 11.00000 0.07927 0.05120 = 0.04654 0.00049 0.02940 0.01315 C11 1 0.784149 0.441558 0.126499 11.00000 0.12475 0.04675 = 0.05746 0.00900 0.06237 0.02387 AFIX 43 H11 2 0.807598 0.445659 0.104402 11.00000 -1.20000 AFIX 0 C9 1 0.756386 0.371861 0.179610 11.00000 0.07529 0.04472 = 0.03796 0.00667 0.03137 0.01432 AFIX 43 H9 2 0.754912 0.329839 0.192412 11.00000 -1.20000 AFIX 0 O8 3 0.824349 0.804343 0.088223 11.00000 0.06894 0.04794 = 0.02059 0.00194 0.01242 0.00345 O10 3 0.733178 0.393873 0.481856 11.00000 0.04330 0.09332 = 0.04382 0.01396 -0.00539 -0.00791 O5 3 1.041666 0.164910 0.096818 11.00000 0.05646 0.04200 = 0.04388 0.00244 0.01510 0.01226 O6 3 0.956616 0.088832 0.116417 11.00000 0.04522 0.04767 = 0.06130 0.00336 0.01955 0.01302 O9 3 0.702923 0.433398 0.425620 11.00000 0.04581 0.06745 = 0.05669 0.01274 -0.00674 -0.00598 O7 3 0.802706 0.762330 0.031707 11.00000 0.09875 0.06163 = 0.02215 0.00029 0.00610 -0.01641 C28 1 0.750696 0.425817 0.454794 11.00000 0.04158 0.07492 = 0.06046 0.01428 -0.00494 -0.00175 C6G 1 0.851239 0.474653 0.415465 11.00000 0.06239 0.09470 = 0.05642 -0.00419 -0.00222 -0.03477 AFIX 43 H6G 2 0.824040 0.475760 0.394460 11.00000 -1.20000 AFIX 0 C1G 1 0.823378 0.451103 0.445945 11.00000 0.04867 0.11966 = 0.06146 0.01415 0.00041 -0.02403 C5G 1 0.917271 0.496882 0.413970 11.00000 0.05072 0.10460 = 0.06240 -0.02367 0.00414 -0.03554 AFIX 43 H5G 2 0.935154 0.515284 0.392441 11.00000 -1.20000 AFIX 0 C2G 1 0.868173 0.442146 0.475883 11.00000 0.04726 0.29004 = 0.09307 0.04997 -0.00575 -0.03909 AFIX 43 H2G 2 0.848442 0.425831 0.497431 11.00000 -1.20000 AFIX 0 C4G 1 0.958910 0.492483 0.444445 11.00000 0.05291 0.23316 = 0.05294 -0.00864 -0.00011 -0.06078 C3G 1 0.937005 0.455231 0.475855 11.00000 0.04404 0.37374 = 0.09423 0.06890 -0.02026 -0.06787 AFIX 43 H3G 2 0.967193 0.441420 0.494395 11.00000 -1.20000 AFIX 0 HKLF 4 REM P11_25keV_0m in P42212 #94 REM R1 = 0.0557 for 3377 Fo > 4sig(Fo) and 0.0907 for all 5012 data REM 416 parameters refined using 387 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.179, deepest hole -0.197, 1-sigma level 0.032 Q1 1 0.5162 0.3598 0.4794 11.00000 0.05 0.18 Q2 1 0.8963 0.5165 0.3802 11.00000 0.05 0.18 Q3 1 0.8982 0.7603 0.1013 11.00000 0.05 0.15 Q4 1 0.8444 0.7550 0.1206 11.00000 0.05 0.14 Q5 1 1.0185 0.1610 0.0985 11.00000 0.05 0.14 Q6 1 0.9233 0.5625 0.3999 11.00000 0.05 0.13 Q7 1 0.9450 0.3490 0.0800 11.00000 0.05 0.13 Q8 1 0.5000 0.5000 0.2569 10.50000 0.05 0.13 Q9 1 0.7486 0.5024 0.4201 11.00000 0.05 0.13 Q10 1 0.7031 0.3135 0.3209 11.00000 0.05 0.12 Q11 1 0.6120 0.5423 0.4426 11.00000 0.05 0.12 Q12 1 0.7525 0.7968 0.0239 11.00000 0.05 0.12 Q13 1 1.0308 0.2735 0.1121 11.00000 0.05 0.11 Q14 1 0.8726 0.4367 0.1184 11.00000 0.05 0.11 Q15 1 1.0423 0.2620 0.1183 11.00000 0.05 0.11 Q16 1 0.8633 0.3401 0.4976 11.00000 0.05 0.11 Q17 1 0.7583 0.4363 0.1187 11.00000 0.05 0.10 Q18 1 0.9735 0.4014 0.4620 11.00000 0.05 0.10 Q19 1 0.6794 0.3254 0.2421 11.00000 0.05 0.10 Q20 1 0.7144 0.3759 0.3399 11.00000 0.05 0.10 ; _shelx_res_checksum 16994 _shelx_hkl_file ; 0 1 0 0.03 0.12 0 -1 0 0.08 0.14 1 1 0 48.82 10.29 0 -2 0 11.62 2.33 0 2 0 10.01 2.30 -1 2 0 310.30 74.90 1 -2 0 326.55 74.90 -1 -2 0 392.98 74.91 1 2 0 394.36 74.91 0 3 0 0.15 0.43 0 -3 0 -0.40 0.67 1 -3 0 63.84 12.89 -1 -3 0 54.80 12.87 1 3 0 72.16 12.89 -1 3 0 55.11 12.87 2 3 0 132.71 26.61 -2 -3 0 119.84 26.60 0 4 0 15.80 3.47 0 -4 0 16.33 3.56 1 -4 0 2.57 0.80 -1 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4.7609 -4.2409 13 7 16 -0.6732 2.1063 13 7 17 3.4533 4.7492 13 8 0 10.6164 -0.0000 13 8 1 -4.7390 2.0480 13 8 2 -2.0807 -6.9272 13 8 3 11.6656 3.2714 13 8 4 4.3953 4.8873 13 8 5 -1.8978 -1.8771 13 8 6 4.4625 -7.5099 13 8 7 -0.7447 10.8026 13 8 8 1.2218 1.6287 13 8 9 3.4615 -1.5181 13 8 10 4.9963 11.8449 13 8 11 3.0900 4.7148 13 8 12 6.7501 -1.0501 13 8 13 -12.6683 -2.9611 13 8 14 -0.3806 1.8425 13 8 15 3.9314 -2.6918 13 9 3 5.3735 -1.3478 13 9 4 -5.3459 -4.2402 13 9 5 6.1256 -1.0399 13 9 6 1.7387 -5.6316 13 9 7 -8.2678 0.6566 13 9 8 5.9132 -2.6078 13 9 9 -6.3302 4.3747 13 9 10 7.4075 0.9837 13 9 11 -7.6340 1.8356 13 9 12 2.0974 -7.6167 13 9 13 -4.5308 3.0097 13 10 6 2.3027 15.7615 13 10 7 4.2324 -3.6780 13 10 8 8.4775 3.6525 13 10 9 -2.1072 7.6615 13 10 10 6.3598 -8.9747 14 0 0 11.8985 -0.0000 14 0 1 0.0000 1.1920 14 0 2 1.4268 0.0000 14 0 3 0.0000 23.9404 14 0 4 -6.6391 0.0000 14 0 5 -0.0000 -12.3253 14 0 6 -6.6963 0.0000 14 0 7 0.0000 1.6047 14 0 8 2.5871 0.0000 14 0 9 0.0000 0.3640 14 0 10 1.7905 0.0000 14 0 11 -0.0000 -4.1549 14 0 12 -12.3989 -0.0000 14 0 13 -0.0000 -3.4873 14 0 14 7.0307 -0.0000 14 0 15 0.0000 3.8010 14 0 16 -5.8078 0.0000 14 0 17 -0.0000 -4.1282 14 0 18 -4.5838 -0.0000 14 0 19 -0.0000 -7.5353 14 1 0 8.2984 -0.0000 14 1 1 2.3324 -8.3537 14 1 2 -3.8268 -11.7635 14 1 3 -5.5809 -3.3564 14 1 4 6.4821 2.3029 14 1 5 -0.6658 -0.2300 14 1 6 -3.7410 -2.4202 14 1 7 -0.0209 -10.0868 14 1 8 3.5973 8.0771 14 1 9 0.8352 6.4475 14 1 10 -3.2324 3.1203 14 1 11 3.1202 -2.7111 14 1 12 7.2270 -1.0080 14 1 13 1.5254 1.3293 14 1 14 -0.1742 6.6780 14 1 15 1.1632 6.1813 14 1 16 -6.7031 8.6596 14 1 17 -8.2940 1.7750 14 1 18 14.3904 0.6709 14 1 19 15.3876 7.6672 14 2 0 6.3278 -0.0000 14 2 1 5.3413 -2.9323 14 2 2 -0.3113 -18.1592 14 2 3 15.2331 9.9990 14 2 4 1.2090 0.8161 14 2 5 1.8812 11.3160 14 2 6 -1.5494 1.4179 14 2 7 -2.3466 -4.7646 14 2 8 -0.9221 1.6474 14 2 9 -8.4238 7.5275 14 2 10 -7.0106 -3.3045 14 2 11 -1.2127 -4.1033 14 2 12 -6.8504 1.9313 14 2 13 -10.8327 8.0409 14 2 14 5.4129 9.7176 14 2 15 -15.2565 -0.7283 14 2 16 -8.9093 -8.5956 14 2 17 -0.7669 -1.5430 14 2 18 2.7024 3.6560 14 2 19 6.8018 13.8385 14 3 0 5.8688 -0.0000 14 3 1 2.0461 1.6268 14 3 2 -1.6975 -2.0006 14 3 3 -7.9602 2.2888 14 3 4 -10.2799 -4.8399 14 3 5 7.5203 -2.0424 14 3 6 0.2789 8.5105 14 3 7 -6.0790 -7.4850 14 3 8 -3.8022 10.8222 14 3 9 7.9384 0.6876 14 3 10 -8.7396 3.2405 14 3 11 -1.3246 2.2113 14 3 12 10.2292 2.1544 14 3 13 2.4501 2.7737 14 3 14 -6.9129 -0.5274 14 3 15 1.1819 -3.0196 14 3 16 5.0872 -3.2408 14 3 17 5.2650 -1.4023 14 3 18 4.6461 3.9382 14 4 0 0.3073 -0.0000 14 4 1 4.5989 6.8445 14 4 2 2.2211 -14.1696 14 4 3 -5.4624 7.4305 14 4 4 6.2858 -4.5790 14 4 5 -3.3216 12.0583 14 4 6 1.4187 -4.4221 14 4 7 6.3168 15.3882 14 4 8 12.4158 4.9640 14 4 9 7.8304 -4.4619 14 4 10 7.0160 -0.4838 14 4 11 0.8674 2.4508 14 4 12 3.1192 3.6493 14 4 13 6.8125 4.3774 14 4 14 -0.7030 2.3975 14 4 15 -9.1911 1.0033 14 4 16 7.4512 5.6694 14 4 17 -1.3083 2.6332 14 4 18 0.1235 13.1960 14 5 0 -3.4231 0.0000 14 5 1 -5.8480 -1.5245 14 5 2 -2.5846 -0.3818 14 5 3 -0.5829 -5.1038 14 5 4 -1.8514 -6.3089 14 5 5 -4.2850 -2.0955 14 5 6 0.5210 -0.9323 14 5 7 -6.0728 -9.5728 14 5 8 -3.3542 3.1131 14 5 9 7.7172 -5.5845 14 5 10 6.7255 -4.4501 14 5 11 3.8176 -1.7562 14 5 12 4.4875 -1.1013 14 5 13 -3.7598 -1.3670 14 5 14 4.1185 -8.4789 14 5 15 -0.5707 -1.2002 14 5 16 0.5212 -0.2342 14 5 17 6.7542 -5.3666 14 6 0 -6.8101 0.0000 14 6 1 6.1564 -3.4920 14 6 2 -5.1498 -2.1105 14 6 3 -0.5355 -4.6917 14 6 4 -5.5362 -11.4586 14 6 5 -4.6532 -1.1076 14 6 6 2.0563 -2.9979 14 6 7 2.1771 -7.7630 14 6 8 -10.5563 -1.8191 14 6 9 -0.8876 -11.3653 14 6 10 -6.2114 -4.8113 14 6 12 -2.3907 4.8666 14 6 13 13.2284 4.3674 14 6 14 -4.1664 -2.3246 14 6 15 2.4514 -1.4473 14 7 0 1.1501 -0.0000 14 7 1 6.6467 1.2211 14 7 2 5.3640 -3.8840 14 7 3 -6.9303 -1.6477 14 7 4 3.7716 0.6800 14 7 5 1.1235 7.8501 14 7 6 4.5401 -11.3575 14 7 7 -0.9672 -3.2690 14 7 8 3.0656 2.8587 14 7 9 -1.8601 -4.1312 14 7 10 9.0374 -2.2738 14 7 11 -2.7053 -5.7238 14 7 12 -4.7989 1.2252 14 7 13 3.0759 -18.9688 14 7 14 3.4707 3.4190 14 8 0 15.0567 -0.0000 14 8 1 4.9663 -2.3484 14 8 2 -14.8442 2.2275 14 8 3 10.3920 -1.8322 14 8 4 7.2438 1.5824 14 8 5 5.5836 -14.7714 14 8 6 5.4912 6.3382 14 8 7 8.7258 -3.8289 14 8 8 -0.7924 -5.8087 14 8 9 -3.5346 1.4332 14 8 10 9.7332 -2.6205 14 8 11 -0.4408 -1.5635 14 8 12 8.4930 1.8297 14 9 2 12.9372 7.4984 14 9 3 1.5242 8.5432 14 9 4 -2.0005 -4.3321 14 9 5 6.2113 1.1139 14 9 6 5.7618 -0.8144 14 9 7 -6.7641 -6.7703 14 9 8 11.3570 1.0431 14 9 9 -9.1685 9.0389 15 0 1 1.9011 0.0000 15 0 2 0.0000 12.1808 15 0 3 -0.3498 -0.0000 15 0 4 0.0000 14.6269 15 0 5 0.9848 -0.0000 15 0 6 -0.0000 -1.2234 15 0 7 -8.5745 0.0000 15 0 8 -0.0000 -1.0578 15 0 9 0.3346 -0.0000 15 0 10 -0.0000 -2.3967 15 0 11 0.7300 0.0000 15 0 12 0.0000 4.6158 15 0 13 0.6058 0.0000 15 0 14 0.0000 0.5445 15 0 15 6.7790 -0.0000 15 0 16 0.0000 0.8720 15 1 0 3.8773 -0.0000 15 1 1 3.1245 -15.7296 15 1 2 1.0754 -2.5673 15 1 3 0.9947 2.6544 15 1 4 4.5893 1.0656 15 1 5 4.3140 -1.5323 15 1 6 0.9687 -0.3023 15 1 7 -0.3601 1.5116 15 1 8 1.8727 6.8663 15 1 9 10.9286 8.4381 15 1 10 0.8563 10.3220 15 1 11 -8.7869 -0.8008 15 1 12 -1.5749 -7.9434 15 1 13 -1.1347 -0.5303 15 1 14 3.2717 0.2555 15 1 15 8.3493 -2.7762 15 1 16 2.0866 7.1886 15 2 0 -14.2622 0.0000 15 2 1 7.7791 18.1618 15 2 2 10.5552 0.6874 15 2 3 -0.2968 2.1207 15 2 4 -2.8295 5.5460 15 2 5 0.6500 -3.9193 15 2 6 -0.1900 0.0267 15 2 7 -5.3967 0.7603 15 2 8 1.7430 -0.5911 15 2 9 3.3821 1.0353 15 2 10 -4.8326 -0.1533 15 2 11 -8.3928 7.3682 15 2 12 -1.0373 9.4425 15 2 13 2.9681 -3.7698 15 2 14 5.4692 -1.4762 15 2 15 -5.9060 4.9971 15 2 16 3.6481 4.2122 15 3 0 1.0653 0.0000 15 3 1 -0.6815 -1.8792 15 3 2 5.5652 -7.6201 15 3 3 5.8059 -1.7974 15 3 4 0.6439 6.0161 15 3 5 -0.6095 7.1460 15 3 6 11.1548 -7.5143 15 3 7 0.1065 -6.7216 15 3 8 -11.0423 7.9576 15 3 9 1.9835 9.6745 15 3 10 -2.9615 -0.8348 15 3 11 -6.1582 8.6134 15 3 12 -0.8477 1.5088 15 3 13 -4.1657 0.7592 15 3 14 4.7236 11.9334 15 3 15 -0.8026 -9.9633 15 4 0 0.4108 0.0000 15 4 1 -8.2574 2.8655 15 4 2 6.4932 2.1412 15 4 3 2.8959 2.0599 15 4 4 4.7694 0.7033 15 4 5 -7.5533 -1.9188 15 4 6 1.1915 -1.9025 15 4 7 -2.2907 -5.4433 15 4 8 1.7885 4.0278 15 4 9 2.9675 -2.7374 15 4 10 -5.2381 -0.1706 15 4 11 1.2977 -0.0869 15 4 12 5.4514 -6.0746 15 4 13 -4.0860 1.9425 15 4 14 3.2080 5.9031 15 5 0 -9.9566 0.0000 15 5 1 6.3108 0.4746 15 5 2 -4.5102 3.1260 15 5 3 -1.4773 0.8227 15 5 4 -0.7111 7.1979 15 5 5 1.7970 4.3056 15 5 6 -6.3454 -3.4951 15 5 7 -3.3946 -3.3068 15 5 8 4.0533 1.9308 15 5 9 16.5403 -0.4862 15 5 10 -10.1292 0.3922 15 5 11 3.4541 -2.4288 15 5 12 6.3865 -4.6211 15 5 13 1.6801 3.5525 15 6 0 -9.6611 0.0000 15 6 1 1.3163 10.9987 15 6 2 4.2288 0.0257 15 6 3 -1.3452 1.0793 15 6 4 -0.0951 -3.1445 15 6 5 -4.1716 2.7762 15 6 6 4.3511 -4.9422 15 6 7 3.0281 6.7578 15 6 8 -8.2119 -1.2785 15 6 9 4.8227 4.7017 15 6 10 -3.8742 6.4754 15 6 11 -6.2082 2.1146 15 6 12 -0.2522 0.7825 15 7 0 1.2701 -0.0000 15 7 1 -3.5997 -9.3041 15 7 2 -5.8941 -5.4315 15 7 3 -4.7432 4.8308 15 7 4 4.1675 -2.3818 15 7 5 -1.5434 -2.4403 15 7 6 -0.4729 4.4568 15 7 7 -11.6374 -1.1657 15 7 8 -2.8525 -10.2071 15 7 9 0.2614 -10.8381 15 8 0 0.0840 -0.0000 15 8 1 -2.9712 6.9074 15 8 2 -5.0492 -2.3570 15 8 3 -2.1684 4.5822 15 8 4 4.4100 -2.8914 15 8 5 -7.6775 -3.1383 15 8 6 1.6049 -5.4933 16 0 0 -4.2049 0.0000 16 0 1 0.0000 1.0403 16 0 2 2.2728 0.0000 16 0 3 0.0000 1.2099 16 0 4 3.6980 0.0000 16 0 5 -0.0000 -10.0061 16 0 6 -12.0961 -0.0000 16 0 7 -0.0000 -4.1273 16 0 8 -3.8455 0.0000 16 0 9 -0.0000 -4.6534 16 0 10 5.7376 0.0000 16 0 11 -0.0000 -1.0084 16 0 12 -13.8623 0.0000 16 1 0 1.3397 -0.0000 16 1 1 -11.9571 2.0926 16 1 2 3.2769 -4.4281 16 1 3 4.0951 8.2439 16 1 4 -3.0665 -5.5079 16 1 5 1.2400 -0.3645 16 1 6 -4.2580 5.7250 16 1 7 3.1015 0.3503 16 1 8 -2.3728 -2.7063 16 1 9 3.3606 -3.8489 16 1 10 1.8752 -4.2463 16 1 11 3.9531 2.2175 16 1 12 0.8937 0.8893 16 2 0 7.1207 0.0000 16 2 1 12.1173 4.3981 16 2 2 3.1377 3.9335 16 2 3 4.1234 3.7261 16 2 4 -0.6254 9.6622 16 2 5 6.5390 3.5511 16 2 6 -6.0910 2.2658 16 2 7 0.7632 12.3133 16 2 8 3.5813 2.5881 16 2 9 1.4075 -2.9140 16 2 10 2.4470 -3.6604 16 2 11 1.9914 3.1012 16 2 12 0.3750 3.8000 16 3 0 5.8525 -0.0000 16 3 1 -1.8988 2.6767 16 3 2 -5.2155 4.3083 16 3 3 -3.7512 -4.4849 16 3 4 -5.4256 -4.1370 16 3 5 3.8172 2.3881 16 3 6 0.8299 7.8357 16 3 7 1.7184 -0.1044 16 3 8 -0.3010 4.2267 16 3 9 -9.3277 4.7838 16 3 10 -4.7375 -1.7178 16 3 11 0.9264 3.6101 16 4 0 -3.7852 -0.0000 16 4 1 2.4288 7.8512 16 4 2 5.1529 1.4458 16 4 3 1.4214 4.5464 16 4 4 1.7072 0.6119 16 4 5 5.9413 -0.7342 16 4 6 -0.0172 3.2498 16 4 7 2.1735 1.0529 16 4 8 6.6260 3.9735 16 4 9 0.8616 5.1185 16 4 10 3.2409 0.5269 16 5 0 -9.5995 0.0000 16 5 1 -0.0306 0.0161 16 5 2 -1.8937 -4.9170 16 5 3 -3.5520 -0.3901 16 5 4 -3.5774 -4.0572 16 5 5 -2.7757 7.1840 16 5 6 -3.9436 2.2456 16 5 7 6.6228 11.8652 16 5 8 -2.7305 -4.1566 16 6 0 4.8836 -0.0000 16 6 1 2.3738 2.9413 16 6 2 0.6030 3.9106 16 6 3 -6.1956 1.0408 16 6 4 1.9243 -4.8347 16 6 5 -1.2052 -3.5459 17 0 1 -3.0534 0.0000 17 0 2 0.0000 5.9430 17 0 3 7.0237 0.0000 17 0 4 -0.0000 -3.6675 17 0 5 2.4854 -0.0000 17 0 6 -0.0000 -2.9176 17 1 0 -6.3723 -0.0000 17 1 1 -4.0312 -2.6664 17 1 2 -6.7655 -4.3092 17 1 3 12.2073 -7.0190 17 1 4 -11.5405 -6.7614 17 1 5 3.3045 3.1432 17 1 6 7.9892 -3.6183 17 2 0 0.6350 0.0000 17 2 1 6.7782 -11.3889 17 2 2 -8.7327 4.6314 17 2 3 0.6369 4.1805 17 2 4 0.2825 -1.1511 17 2 5 10.0026 -2.5271 17 3 0 3.0106 0.0000 17 3 1 4.6820 -0.8747 17 3 2 4.9889 -3.9533 17 3 3 8.6873 1.1162 0 0 0 0.0 0.0 ; _shelx_fab_checksum 89674 _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(14) 0.33555(14) 0.5000 0.0395(11) Uani 1 2 d S TU P . . Al2 Al 0.61826(14) 0.38609(14) 0.41681(7) 0.0376(8) Uani 1 1 d . U . . . Al3 Al 0.5000 0.5000 0.38628(10) 0.0390(11) Uani 1 2 d S TU P . . O2 O 0.5682(3) 0.4703(3) 0.41837(14) 0.0376(16) Uani 1 1 d . U . . . H2 H 0.5788 0.5005 0.4375 0.045 Uiso 1 1 calc R U . . . O3 O 0.6400(3) 0.3947(3) 0.36585(16) 0.0461(18) Uani 1 1 d . U . . . O1 O 0.6000(3) 0.3639(3) 0.46548(13) 0.0364(16) Uani 1 1 d . U . . . H1 H 0.5537 0.3676 0.4731 0.044 Uiso 1 1 calc R U . . . O4 O 0.5578(3) 0.4718(3) 0.34836(15) 0.064(2) Uani 1 1 d . U . . . C1 C 0.6105(5) 0.4316(5) 0.3415(3) 0.039(3) Uani 1 1 d . U . . . C26 C 0.7624(6) 0.6244(5) 0.1406(3) 0.069(3) Uani 1 1 d . U . . . H26 H 0.7653 0.6232 0.1659 0.082 Uiso 1 1 calc R U . . . C23 C 0.7672(6) 0.6317(5) 0.0629(3) 0.070(3) Uani 1 1 d . U . . . H23 H 0.7684 0.6330 0.0376 0.084 Uiso 1 1 calc R U . . . C20 C 0.9733(6) 0.1522(5) 0.1091(2) 0.046(3) Uani 1 1 d . U . . . C25 C 0.7705(5) 0.6879(5) 0.1209(3) 0.061(3) Uani 1 1 d . U . . . H25 H 0.7695 0.7298 0.1338 0.073 Uiso 1 1 calc R U . . . C22 C 0.7518(6) 0.5660(5) 0.0833(3) 0.073(3) Uani 1 1 d . U . . . H22 H 0.7432 0.5251 0.0702 0.088 Uiso 1 1 calc R U . . . C24 C 0.7798(5) 0.6906(5) 0.0838(3) 0.049(3) Uani 1 1 d . U . . . C27 C 0.8009(6) 0.7582(5) 0.0658(3) 0.064(3) Uani 1 1 d . U . . . C17 C 0.9302(5) 0.2081(5) 0.1186(2) 0.047(3) Uani 1 1 d . U . . . C7 C 0.6045(5) 0.4699(5) 0.2744(3) 0.071(3) Uani 1 1 d . U . . . H7 H 0.5676 0.5003 0.2795 0.085 Uiso 1 1 calc R U . . . C21 C 0.7498(6) 0.5636(5) 0.1202(3) 0.063(3) Uani 1 1 d . U . . . C5 C 0.6881(6) 0.4277(5) 0.2324(3) 0.061(3) Uani 1 1 d . U . . . C16 C 0.8649(5) 0.2024(5) 0.1338(2) 0.050(3) Uani 1 1 d . U . . . H16 H 0.8495 0.1564 0.1363 0.060 Uiso 1 1 calc R U . . . C8 C 0.7221(6) 0.4307(5) 0.1932(3) 0.073(4) Uani 1 1 d . U . . . C2 C 0.6383(5) 0.4228(6) 0.3039(3) 0.068(3) Uani 1 1 d . U . . . C18 C 0.9469(6) 0.2791(5) 0.1073(3) 0.072(3) Uani 1 1 d . U . . . H18 H 0.9872 0.2888 0.0939 0.086 Uiso 1 1 calc R U . . . C3 C 0.6924(6) 0.3822(6) 0.2920(3) 0.095(4) Uani 1 1 d . U . . . H3 H 0.7112 0.3500 0.3083 0.114 Uiso 1 1 calc R U . . . C4 C 0.7196(6) 0.3852(5) 0.2597(3) 0.081(4) Uani 1 1 d . U . . . H4 H 0.7597 0.3594 0.2544 0.097 Uiso 1 1 calc R U . . . C14 C 0.8344(6) 0.3185(5) 0.1350(3) 0.059(3) Uani 1 1 d . U . . . C6 C 0.6312(6) 0.4640(6) 0.2423(3) 0.085(4) Uani 1 1 d . U . . . H6 H 0.6081 0.4878 0.2237 0.102 Uiso 1 1 calc R U . . . C13 C 0.7112(5) 0.4933(5) 0.1714(2) 0.068(3) Uani 1 1 d . U . . . H13 H 0.6833 0.5301 0.1795 0.081 Uiso 1 1 calc R U . . . C19 C 0.8994(5) 0.3335(5) 0.1175(3) 0.063(3) Uani 1 1 d . U . . . H19 H 0.9111 0.3799 0.1125 0.075 Uiso 1 1 calc R U . . . C10 C 0.7908(6) 0.3757(5) 0.1487(3) 0.066(3) Uani 1 1 d . U . . . C15 C 0.8231(6) 0.2456(5) 0.1446(3) 0.059(3) Uani 1 1 d . U . . . H15 H 0.7848 0.2324 0.1587 0.071 Uiso 1 1 calc R U . . . C12 C 0.7435(5) 0.4953(5) 0.1390(3) 0.059(3) Uani 1 1 d . U . . . C11 C 0.7841(6) 0.4416(5) 0.1265(3) 0.076(4) Uani 1 1 d . U . . . H11 H 0.8076 0.4457 0.1044 0.092 Uiso 1 1 calc R U . . . C9 C 0.7564(5) 0.3719(5) 0.1796(2) 0.053(3) Uani 1 1 d . U . . . H9 H 0.7549 0.3298 0.1924 0.063 Uiso 1 1 calc R U . . . O8 O 0.8243(3) 0.8043(3) 0.08822(14) 0.0458(18) Uani 1 1 d . U . . . O10 O 0.7332(3) 0.3939(4) 0.48186(17) 0.060(2) Uani 1 1 d . U . . . O5 O 1.0417(3) 0.1649(3) 0.09682(15) 0.0474(18) Uani 1 1 d . U . . . O6 O 0.9566(3) 0.0888(3) 0.11642(17) 0.0514(19) Uani 1 1 d . U . . . O9 O 0.7029(3) 0.4334(3) 0.42562(17) 0.0567(19) Uani 1 1 d . U . . . O7 O 0.8027(3) 0.7623(3) 0.03171(17) 0.061(2) Uani 1 1 d . U . . . C28 C 0.7507(5) 0.4258(6) 0.4548(3) 0.059(3) Uani 1 1 d . U . . . C6G C 0.8512(6) 0.4747(5) 0.4155(3) 0.071(3) Uani 1 1 d . U . . . H6G H 0.8240 0.4758 0.3945 0.085 Uiso 1 1 calc R U . . . C1G C 0.8234(5) 0.4511(6) 0.4459(3) 0.077(4) Uani 1 1 d . U . . . C5G C 0.9173(5) 0.4969(6) 0.4140(3) 0.073(3) Uani 1 1 d . U . . . H5G H 0.9352 0.5153 0.3924 0.087 Uiso 1 1 calc R U . . . C2G C 0.8682(6) 0.4421(9) 0.4759(3) 0.143(7) Uani 1 1 d . U . . . H2G H 0.8484 0.4258 0.4974 0.172 Uiso 1 1 calc R U . . . C4G C 0.9589(6) 0.4925(9) 0.4444(3) 0.113(5) Uani 1 1 d . U . . . C3G C 0.9370(6) 0.4552(10) 0.4759(4) 0.171(9) Uani 1 1 d . U . . . H3G H 0.9672 0.4414 0.4944 0.205 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 0.0484(17) 0.0484(17) 0.022(2) -0.0050(15) -0.0050(15) 0.004(2) Al2 0.0444(19) 0.0437(18) 0.0247(17) 0.0057(14) 0.0028(14) 0.0080(17) Al3 0.039(2) 0.046(3) 0.032(3) 0.000 0.000 0.008(2) O2 0.043(3) 0.048(4) 0.022(3) -0.006(3) -0.007(3) 0.010(3) O3 0.045(4) 0.054(4) 0.039(4) 0.001(3) 0.010(3) 0.013(4) O1 0.040(3) 0.052(4) 0.016(3) 0.006(3) -0.001(3) 0.006(3) O4 0.061(4) 0.097(6) 0.035(4) 0.011(3) 0.009(3) 0.036(5) C1 0.031(5) 0.052(6) 0.035(5) 0.000(4) 0.005(4) 0.002(5) C26 0.111(9) 0.051(6) 0.043(6) 0.005(4) 0.006(6) 0.001(6) C23 0.130(10) 0.056(6) 0.025(6) 0.001(4) 0.010(6) -0.009(6) C20 0.057(6) 0.045(5) 0.037(6) -0.003(5) 0.008(5) -0.001(5) C25 0.096(8) 0.064(6) 0.023(6) 0.001(4) 0.008(5) 0.001(6) C22 0.125(10) 0.060(6) 0.036(6) 0.006(5) 0.019(6) -0.004(7) C24 0.062(7) 0.055(5) 0.029(5) -0.006(4) 0.017(5) 0.005(5) C27 0.108(9) 0.052(6) 0.032(6) 0.000(4) 0.004(6) -0.009(6) C17 0.062(6) 0.047(5) 0.034(6) 0.002(4) 0.023(5) 0.007(5) C7 0.096(8) 0.084(8) 0.032(6) 0.006(5) 0.023(5) 0.052(7) C21 0.086(8) 0.057(5) 0.046(6) 0.008(4) 0.018(6) 0.007(6) C5 0.089(8) 0.044(6) 0.051(6) -0.005(5) 0.032(5) 0.021(6) C16 0.067(6) 0.038(6) 0.044(7) -0.002(5) 0.025(5) 0.003(5) C8 0.117(9) 0.050(6) 0.052(6) 0.014(5) 0.045(6) 0.039(6) C2 0.066(7) 0.091(8) 0.048(6) 0.007(5) 0.011(5) 0.027(6) C18 0.088(8) 0.046(5) 0.081(9) 0.007(5) 0.054(6) 0.006(5) C3 0.115(9) 0.102(9) 0.066(7) 0.023(6) 0.045(6) 0.053(8) C4 0.108(9) 0.075(8) 0.061(7) 0.010(6) 0.042(6) 0.040(8) C14 0.085(7) 0.048(5) 0.045(7) 0.002(5) 0.027(5) 0.009(5) C6 0.106(8) 0.098(9) 0.050(7) 0.002(6) 0.027(6) 0.055(8) C13 0.094(8) 0.060(6) 0.049(6) 0.012(5) 0.037(6) 0.026(6) C19 0.083(7) 0.051(6) 0.054(7) 0.001(5) 0.031(6) 0.003(5) C10 0.094(8) 0.057(6) 0.047(7) 0.006(5) 0.034(6) 0.018(6) C15 0.083(8) 0.048(6) 0.046(8) 0.009(5) 0.039(6) 0.014(5) C12 0.079(8) 0.051(5) 0.047(6) 0.000(5) 0.029(5) 0.013(5) C11 0.125(10) 0.047(5) 0.057(7) 0.009(5) 0.062(7) 0.024(6) C9 0.075(7) 0.045(5) 0.038(6) 0.007(5) 0.031(5) 0.014(6) O8 0.069(5) 0.048(4) 0.021(4) 0.002(3) 0.012(3) 0.003(4) O10 0.043(4) 0.093(5) 0.044(5) 0.014(4) -0.005(3) -0.008(4) O5 0.056(4) 0.042(4) 0.044(5) 0.002(3) 0.015(3) 0.012(4) O6 0.045(4) 0.048(4) 0.061(5) 0.003(3) 0.020(3) 0.013(4) O9 0.046(4) 0.067(4) 0.057(5) 0.013(4) -0.007(3) -0.006(4) O7 0.099(5) 0.062(4) 0.022(4) 0.000(3) 0.006(4) -0.016(5) C28 0.042(5) 0.075(7) 0.060(7) 0.014(6) -0.005(5) -0.002(5) C6G 0.062(6) 0.095(9) 0.056(7) -0.004(6) -0.002(5) -0.035(7) C1G 0.049(6) 0.120(10) 0.061(7) 0.014(6) 0.000(5) -0.024(6) C5G 0.051(6) 0.105(9) 0.062(7) -0.024(7) 0.004(5) -0.036(7) C2G 0.047(6) 0.29(2) 0.093(9) 0.050(10) -0.006(6) -0.039(9) C4G 0.053(6) 0.233(14) 0.053(8) -0.009(8) 0.000(5) -0.061(9) C3G 0.044(7) 0.37(2) 0.094(10) 0.069(12) -0.020(7) -0.068(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0310 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Al1 O1 94.6(4) . 8_666 O1 Al1 O7 173.9(3) 8_666 6_645 O1 Al1 O7 90.8(3) . 6_645 O1 Al1 O7 173.9(3) . 2_645 O1 Al1 O7 90.8(3) 8_666 2_645 O10 Al1 O1 93.1(3) . 8_666 O10 Al1 O1 93.1(3) 8_666 . O10 Al1 O1 92.8(3) . . O10 Al1 O1 92.8(3) 8_666 8_666 O10 Al1 O10 171.3(5) 8_666 . O10 Al1 O7 84.2(3) . 2_645 O10 Al1 O7 89.3(3) . 6_645 O10 Al1 O7 84.2(3) 8_666 6_645 O10 Al1 O7 89.3(3) 8_666 2_645 O7 Al1 O7 83.9(4) 6_645 2_645 O2 Al2 O3 93.8(3) . . O2 Al2 O8 174.3(3) . 6_645 O2 Al2 O9 91.2(3) . . O1 Al2 O2 94.0(2) . . O1 Al2 O3 171.7(3) . . O1 Al2 O8 90.8(3) . 6_645 O1 Al2 O9 96.0(3) . . O8 Al2 O3 81.5(3) 6_645 . O5 Al2 O2 93.3(3) 5_455 . O5 Al2 O3 87.3(3) 5_455 . O5 Al2 O1 89.6(3) 5_455 . O5 Al2 O8 89.8(3) 5_455 6_645 O5 Al2 O9 172.6(3) 5_455 . O9 Al2 O3 86.6(3) . . O9 Al2 O8 85.2(3) . 6_645 O2 Al3 O2 100.6(4) . 3_665 O2 Al3 O4 170.9(3) . 3_665 O2 Al3 O4 88.3(2) 3_665 3_665 O2 Al3 O4 170.9(3) 3_665 . O2 Al3 O4 88.3(2) . . O2 Al3 O6 90.0(3) 3_665 5_455 O2 Al3 O6 93.8(2) . 5_455 O2 Al3 O6 90.0(3) . 6_655 O2 Al3 O6 93.8(2) 3_665 6_655 O4 Al3 O4 82.8(4) . 3_665 O4 Al3 O6 87.8(3) 3_665 6_655 O4 Al3 O6 87.7(3) 3_665 5_455 O4 Al3 O6 87.8(3) . 5_455 O4 Al3 O6 87.7(3) . 6_655 O6 Al3 O6 174.0(4) 5_455 6_655 Al3 O2 Al2 127.2(3) . . C1 O3 Al2 129.5(6) . . Al1 O1 Al2 126.8(3) . . C1 O4 Al3 141.4(6) . . O3 C1 O4 122.7(9) . . O3 C1 C2 115.6(9) . . O4 C1 C2 121.7(9) . . C21 C26 C25 117.0(10) . . C24 C23 C22 116.0(9) . . C17 C20 O5 119.9(9) . . O6 C20 C17 121.7(9) . . O6 C20 O5 117.5(9) . . C24 C25 C26 123.4(10) . . C21 C22 C23 122.5(10) . . C23 C24 C27 119.9(10) . . C25 C24 C23 119.9(9) . . C25 C24 C27 120.2(9) . . O8 C27 C24 113.5(10) . . O7 C27 C24 120.0(10) . . O7 C27 O8 125.9(10) . . C20 C17 C18 120.9(9) . . C16 C17 C20 125.3(10) . . C16 C17 C18 113.1(10) . . C6 C7 C2 115.1(10) . . C26 C21 C12 119.6(10) . . C22 C21 C26 120.1(10) . . C22 C21 C12 119.8(10) . . C4 C5 C8 119.3(10) . . C6 C5 C8 124.0(10) . . C6 C5 C4 116.6(10) . . C15 C16 C17 132.5(11) . . C13 C8 C5 118.3(9) . . C9 C8 C5 119.4(8) . . C9 C8 C13 122.1(9) . . C1 C2 C7 115.8(9) . . C3 C2 C1 129.1(10) . . C3 C2 C7 115.0(10) . . C19 C18 C17 117.6(9) . . C4 C3 C2 124.9(12) . . C3 C4 C5 120.0(11) . . C19 C14 C10 120.1(9) . . C19 C14 C15 115.6(10) . . C15 C14 C10 123.1(9) . . C7 C6 C5 127.7(11) . . C12 C13 C8 116.6(10) . . C14 C19 C18 121.6(9) . . C14 C10 C11 118.9(9) . . C9 C10 C14 122.8(9) . . C9 C10 C11 118.2(10) . . C16 C15 C14 118.3(10) . . C13 C12 C21 118.4(10) . . C13 C12 C11 122.6(10) . . C11 C12 C21 117.3(9) . . C12 C11 C10 119.6(9) . . C10 C9 C8 120.1(9) . . C27 O8 Al2 134.1(7) . 6_655 C28 O10 Al1 142.7(7) . . C20 O5 Al2 137.8(6) . 5 C20 O6 Al3 136.8(7) . 5 C28 O9 Al2 129.5(6) . . C27 O7 Al1 131.2(7) . 4_564 O10 C28 O9 119.6(9) . . O10 C28 C1G 126.3(10) . . O9 C28 C1G 113.5(9) . . C1G C6G C5G 121.7(11) . . C6G C1G C28 131.7(11) . . C6G C1G C2G 117.5(11) . . C2G C1G C28 110.7(10) . . C6G C5G C4G 119.6(11) . . C3G C2G C1G 125.1(12) . . C5G C4G C4G 123.9(8) . 3_765 C5G C4G C3G 121.5(11) . . C3G C4G C4G 112.3(10) . 3_765 C2G C3G C4G 112.6(12) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.847(6) 8_666 Al1 O1 1.847(6) . Al1 O10 1.845(7) . Al1 O10 1.845(7) 8_666 Al1 O7 1.924(7) 6_645 Al1 O7 1.924(7) 2_645 Al2 O2 1.870(6) . Al2 O3 1.924(6) . Al2 O1 1.869(6) . Al2 O8 1.915(6) 6_645 Al2 O5 1.826(6) 5_455 Al2 O9 1.879(7) . Al3 O2 1.845(6) 3_665 Al3 O2 1.845(6) . Al3 O4 1.856(7) . Al3 O4 1.856(7) 3_665 Al3 O6 1.889(6) 6_655 Al3 O6 1.889(6) 5_455 O3 C1 1.269(10) . O4 C1 1.289(10) . C1 C2 1.489(13) . C26 C25 1.419(12) . C26 C21 1.402(13) . C23 C22 1.489(12) . C23 C24 1.384(12) . C20 C17 1.392(12) . C20 O5 1.402(11) . C20 O6 1.279(10) . C25 C24 1.375(12) . C22 C21 1.357(13) . C24 C27 1.505(13) . C27 O8 1.286(11) . C27 O7 1.255(11) . C17 C16 1.369(12) . C17 C18 1.453(12) . C7 C2 1.548(13) . C7 C6 1.292(12) . C21 C12 1.480(13) . C5 C8 1.580(13) . C5 C4 1.422(13) . C5 C6 1.339(13) . C16 C15 1.215(11) . C8 C13 1.454(12) . C8 C9 1.392(11) . C2 C3 1.362(13) . C18 C19 1.428(12) . C3 C4 1.298(12) . C14 C19 1.426(12) . C14 C10 1.462(13) . C14 C15 1.451(13) . C13 C12 1.340(11) . C10 C11 1.505(13) . C10 C9 1.312(11) . C12 C11 1.364(12) . O8 Al2 1.915(6) 6_655 O10 C28 1.213(11) . O5 Al2 1.826(6) 5 O6 Al3 1.889(6) 5 O9 C28 1.414(11) . O7 Al1 1.924(7) 4_564 C28 C1G 1.504(14) . C6G C1G 1.318(13) . C6G C5G 1.331(12) . C1G C2G 1.403(14) . C5G C4G 1.375(14) . C2G C3G 1.337(14) . C4G C4G 1.59(2) 3_765 C4G C3G 1.418(17) . 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 -0.367 -0.496 -0.404 8888.5 12365.8