#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519538.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_4519538 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_5.33 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 18.857(3) _cell_length_b 18.857(3) _cell_length_c 36.302(7) _cell_measurement_reflns_used 3029 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 12.98 _cell_measurement_theta_min 2.29 _cell_volume 12908(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 0.399 _diffrn_measured_fraction_theta_max 0.886 _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 0.1199 _diffrn_reflns_av_unetI/netI 0.1468 _diffrn_reflns_Laue_measured_fraction_full 0.399 _diffrn_reflns_Laue_measured_fraction_max 0.886 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 11848 _diffrn_reflns_point_group_measured_fraction_full 0.382 _diffrn_reflns_point_group_measured_fraction_max 0.879 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 13.027 _diffrn_reflns_theta_min 0.849 _diffrn_source ; Advanced Light Source, station 12.2.2 ; _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.033 _exptl_absorpt_correction_T_max 0.7437 _exptl_absorpt_correction_T_min 0.4306 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1343 before and 0.0897 after correction. The Ratio of minimum to maximum transmission is 0.5790. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.662 _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 0.146 _refine_diff_density_min -0.175 _refine_diff_density_rms 0.030 _refine_ls_abs_structure_details ; Flack x determined using 828 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.2(8) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.930 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 416 _refine_ls_number_reflns 4477 _refine_ls_number_restraints 387 _refine_ls_restrained_S_all 0.914 _refine_ls_R_factor_all 0.0967 _refine_ls_R_factor_gt 0.0570 _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^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1275 _refine_ls_wR_factor_ref 0.1422 _reflns_Friedel_coverage 0.700 _reflns_Friedel_fraction_full 0.361 _reflns_Friedel_fraction_max 0.869 _reflns_number_gt 2732 _reflns_number_total 4477 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_BPDC_5.33GPa _cod_original_cell_volume 12909(4) _cod_database_code 4519538 _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 0.4306 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 5.33 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 P8_25kev_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 18.8573 18.8573 36.3017 90 90 90 ZERR 8 0.00267 0.00267 0.00726 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. 24 PLAN 20 TEMP 23 BOND ACTA ABIN fmap 2 REM REM REM WGHT 0.054000 FVAR 0.09134 AL1 4 0.664680 0.335320 0.500000 10.50000 0.05373 0.05373 = 0.02621 -0.00858 -0.00858 0.01010 AL2 4 0.618632 0.385899 0.417035 11.00000 0.04417 0.05270 = 0.02358 0.00466 -0.00487 0.00129 AL3 4 0.500000 0.500000 0.385994 10.50000 0.03528 0.05484 = 0.02523 0.00000 0.00000 0.00995 O2 3 0.571331 0.472362 0.418049 11.00000 0.04256 0.05091 = 0.02514 -0.00210 -0.00566 0.01431 AFIX 43 H2 2 0.584602 0.504524 0.436206 11.00000 -1.20000 AFIX 0 O3 3 0.640233 0.395233 0.365077 11.00000 0.05596 0.05742 = 0.05039 0.00135 0.00845 0.02491 O1 3 0.597018 0.364709 0.465701 11.00000 0.05325 0.07017 = 0.01893 0.01070 -0.00386 0.01229 AFIX 43 H1 2 0.550156 0.368945 0.473374 11.00000 -1.20000 AFIX 0 O4 3 0.558173 0.471124 0.346525 11.00000 0.07333 0.10356 = 0.01728 0.01150 0.00720 0.04004 C1 1 0.611221 0.427163 0.339436 11.00000 0.05169 0.07463 = 0.03116 0.00719 0.01171 0.01981 C26 1 0.765365 0.628092 0.138834 11.00000 0.14128 0.06275 = 0.04416 0.00635 0.00708 0.01806 AFIX 43 H26 2 0.771666 0.626079 0.164222 11.00000 -1.20000 AFIX 0 C23 1 0.770342 0.634991 0.063220 11.00000 0.04172 0.06484 = 0.05937 0.00781 -0.00463 0.00495 AFIX 43 H23 2 0.774492 0.637549 0.037727 11.00000 -1.20000 AFIX 0 C20 1 0.971337 0.150610 0.108345 11.00000 0.05289 0.03049 = 0.02441 -0.00632 0.01026 0.00380 C25 1 0.768727 0.692220 0.122414 11.00000 0.12676 0.06090 = 0.03747 0.01325 -0.01296 0.00898 AFIX 43 H25 2 0.764259 0.734311 0.135561 11.00000 -1.20000 AFIX 0 C22 1 0.751971 0.562667 0.083600 11.00000 0.08164 0.06057 = 0.05842 0.00991 0.02145 0.00554 AFIX 43 H22 2 0.741130 0.521851 0.070369 11.00000 -1.20000 AFIX 0 C24 1 0.779380 0.691100 0.084311 11.00000 0.04265 0.05324 = 0.04395 0.00440 -0.01626 0.01576 C27 1 0.805631 0.764660 0.070197 11.00000 0.17384 0.05938 = 0.03528 0.00816 -0.01057 -0.03143 C17 1 0.928609 0.206649 0.118389 11.00000 0.05213 0.03927 = 0.02228 -0.00683 0.00910 0.00649 C7 1 0.603627 0.474776 0.276735 11.00000 0.11961 0.10550 = 0.05311 0.02032 0.03808 0.07679 AFIX 43 H7 2 0.566773 0.505614 0.282497 11.00000 -1.20000 AFIX 0 C21 1 0.752639 0.562586 0.119539 11.00000 0.06462 0.06598 = 0.06304 0.00932 0.02355 0.01843 C5 1 0.691781 0.427264 0.235063 11.00000 0.08368 0.05504 = 0.04208 0.00191 0.02606 0.02353 C16 1 0.867369 0.203416 0.136440 11.00000 0.06793 0.03252 = 0.07426 0.00766 0.04166 0.01123 AFIX 43 H16 2 0.854948 0.158353 0.144609 11.00000 -1.20000 AFIX 0 C8 1 0.721130 0.434924 0.193207 11.00000 0.14335 0.05022 = 0.04994 0.01341 0.04928 0.04580 C2 1 0.639054 0.425215 0.305573 11.00000 0.08949 0.09819 = 0.05611 0.00990 0.02944 0.05069 C18 1 0.948594 0.283213 0.108159 11.00000 0.10380 0.02969 = 0.09790 -0.00085 0.05381 0.00799 AFIX 43 H18 2 0.990557 0.293844 0.095885 11.00000 -1.20000 AFIX 0 C3 1 0.690213 0.388416 0.293840 11.00000 0.13202 0.13501 = 0.05821 0.03383 0.05245 0.08187 AFIX 43 H3 2 0.711773 0.357857 0.310540 11.00000 -1.20000 AFIX 0 C4 1 0.715909 0.389386 0.259971 11.00000 0.10201 0.06414 = 0.05257 0.00663 0.03163 0.03334 AFIX 43 H4 2 0.754157 0.360058 0.254545 11.00000 -1.20000 AFIX 0 C14 1 0.829939 0.317809 0.134935 11.00000 0.08451 0.03185 = 0.03654 -0.00226 0.02329 0.00918 C6 1 0.632415 0.468720 0.241111 11.00000 0.10598 0.11499 = 0.05854 0.01028 0.02987 0.06930 AFIX 43 H6 2 0.611433 0.492693 0.221554 11.00000 -1.20000 AFIX 0 C13 1 0.714753 0.494396 0.172756 11.00000 0.12588 0.04233 = 0.05585 0.00933 0.05303 0.03843 AFIX 43 H13 2 0.690239 0.533255 0.182066 11.00000 -1.20000 AFIX 0 C19 1 0.901515 0.334685 0.118042 11.00000 0.09399 0.03888 = 0.04910 -0.01004 0.02527 0.00173 AFIX 43 H19 2 0.913760 0.381907 0.114282 11.00000 -1.20000 AFIX 0 C10 1 0.790753 0.373466 0.148165 11.00000 0.13588 0.05777 = 0.04375 0.01019 0.04439 0.03475 C15 1 0.825277 0.249317 0.143963 11.00000 0.07989 0.04063 = 0.07772 0.00904 0.04918 0.02002 AFIX 43 H15 2 0.785578 0.235649 0.157402 11.00000 -1.20000 AFIX 0 C12 1 0.742185 0.497386 0.140806 11.00000 0.11394 0.05202 = 0.05770 0.00528 0.04357 0.03460 C11 1 0.779871 0.439584 0.128775 11.00000 0.14500 0.05256 = 0.06982 0.01187 0.06362 0.04057 AFIX 43 H11 2 0.800681 0.443341 0.105631 11.00000 -1.20000 AFIX 0 C9 1 0.759756 0.374553 0.180821 11.00000 0.12533 0.05128 = 0.04497 0.01104 0.03184 0.03217 AFIX 43 H9 2 0.763245 0.335036 0.196040 11.00000 -1.20000 AFIX 0 O8 3 0.824552 0.805291 0.089362 11.00000 0.06662 0.04235 = 0.03517 -0.01108 -0.00513 0.00655 O10 3 0.733724 0.390783 0.481549 11.00000 0.05599 0.08807 = 0.03246 0.00491 0.00425 0.00932 O5 3 1.038970 0.161656 0.096402 11.00000 0.05149 0.05094 = 0.04661 0.00737 0.02372 0.01347 O6 3 0.958942 0.088216 0.115866 11.00000 0.03262 0.04448 = 0.06478 0.00417 0.00620 0.01132 O9 3 0.704346 0.430606 0.424309 11.00000 0.04282 0.07925 = 0.04928 0.02013 0.00006 -0.01081 O7 3 0.803898 0.762184 0.032106 11.00000 0.10942 0.06529 = 0.03978 -0.00197 -0.01195 -0.01116 C28 1 0.753133 0.431506 0.454593 11.00000 0.04439 0.06740 = 0.05685 -0.00127 0.00308 0.01684 C6G 1 0.850853 0.475312 0.418576 11.00000 0.06159 0.12205 = 0.06182 0.00481 0.00169 -0.01408 AFIX 43 H6G 2 0.822603 0.478297 0.397634 11.00000 -1.20000 AFIX 0 C1G 1 0.821839 0.455177 0.448106 11.00000 0.04136 0.11410 = 0.04982 -0.01136 0.00944 -0.01349 C5G 1 0.918881 0.492551 0.415265 11.00000 0.04163 0.11226 = 0.06747 -0.00194 0.00838 -0.01002 AFIX 43 H5G 2 0.938940 0.501636 0.392342 11.00000 -1.20000 AFIX 0 C2G 1 0.860590 0.432262 0.477508 11.00000 0.05174 0.34154 = 0.09774 0.07289 -0.01273 -0.02523 AFIX 43 H2G 2 0.841532 0.405130 0.496473 11.00000 -1.20000 AFIX 0 C4G 1 0.955992 0.496208 0.444981 11.00000 0.05041 0.25356 = 0.06550 0.00116 0.00635 -0.03645 C3G 1 0.936643 0.454846 0.476409 11.00000 0.05357 0.35717 = 0.08522 0.06259 -0.01358 -0.05095 AFIX 43 H3G 2 0.968867 0.442878 0.494779 11.00000 -1.20000 AFIX 0 HKLF 4 REM P8_25kev_0m in P42212 #94 REM R1 = 0.0570 for 2732 Fo > 4sig(Fo) and 0.0967 for all 4477 data REM 416 parameters refined using 387 restraints END WGHT 0.0545 0.0000 REM Highest difference peak 0.146, deepest hole -0.175, 1-sigma level 0.030 Q1 1 1.0561 0.2114 0.0728 11.00000 0.05 0.15 Q2 1 0.7165 0.4159 0.3416 11.00000 0.05 0.13 Q3 1 0.7659 0.6760 0.1274 11.00000 0.05 0.13 Q4 1 0.9526 0.3429 0.0833 11.00000 0.05 0.13 Q5 1 0.8215 0.4359 0.4460 11.00000 0.05 0.13 Q6 1 0.5038 0.3601 0.4791 11.00000 0.05 0.12 Q7 1 0.6937 0.5091 0.4227 11.00000 0.05 0.12 Q8 1 0.6406 0.5128 0.1835 11.00000 0.05 0.12 Q9 1 0.9334 0.2689 0.0680 11.00000 0.05 0.12 Q10 1 0.6211 0.3728 0.2567 11.00000 0.05 0.12 Q11 1 0.6967 0.4297 0.4356 11.00000 0.05 0.11 Q12 1 0.7521 0.7377 0.1445 11.00000 0.05 0.11 Q13 1 0.9617 0.3900 0.4967 11.00000 0.05 0.11 Q14 1 0.6630 0.3616 0.3344 11.00000 0.05 0.11 Q15 1 0.8102 0.7531 0.1106 11.00000 0.05 0.11 Q16 1 0.7597 0.2369 0.1290 11.00000 0.05 0.11 Q17 1 0.5829 0.4171 0.5000 10.50000 0.05 0.11 Q18 1 0.8764 0.0918 0.1651 11.00000 0.05 0.11 Q19 1 0.9318 0.5321 0.3856 11.00000 0.05 0.11 Q20 1 0.5000 0.5000 0.2237 10.50000 0.05 0.10 ; _shelx_res_checksum 62719 _shelx_hkl_file ; 1 0 0 -0.04 0.19 -1 0 0 0.07 0.17 -2 0 0 9.98 1.02 2 0 0 10.07 1.04 2 1 0 297.83 21.94 2 -1 0 319.27 21.95 -2 1 0 258.09 21.85 -2 -1 0 280.58 21.93 -3 0 0 -0.19 0.51 3 0 0 -0.08 0.59 3 -1 0 55.79 4.35 -3 -1 0 51.69 4.35 -3 1 0 53.39 4.32 -3 -2 0 142.25 12.45 3 2 0 181.30 12.60 4 0 0 8.51 1.44 -4 0 0 14.80 1.43 4 -1 0 0.90 0.52 -4 1 0 1.25 0.67 -4 -1 0 1.99 1.00 4 1 0 -0.04 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2.6415 12.2526 15 4 9 4.0257 -2.9364 15 4 10 4.0852 7.7094 15 4 11 7.2405 2.0994 15 4 12 7.3997 -0.8780 15 4 13 -0.1989 5.1858 15 5 0 -8.9382 0.0000 15 5 1 -3.5327 -9.1646 15 5 2 -0.8688 -3.6698 15 5 3 -6.9347 5.9569 15 5 4 1.5922 11.7282 15 5 5 -8.5021 -4.1990 15 5 6 12.8156 10.5568 15 5 7 -1.6059 -9.6472 15 5 8 14.7452 1.4934 15 5 9 8.0289 7.7953 15 5 10 5.9438 1.7882 15 5 11 0.1432 -7.8326 15 5 12 -2.5115 1.9915 15 6 0 -12.7179 0.0000 15 6 1 11.2372 -0.0582 15 6 2 -12.6602 -0.3335 15 6 3 -0.1807 13.1580 15 6 4 12.5308 2.3070 15 6 5 -10.9688 -1.6658 15 6 6 3.2745 -14.7356 15 6 7 4.6185 1.6973 15 6 8 -4.5437 -0.0963 15 6 9 -1.2090 5.2222 15 6 10 12.9149 -4.8696 15 6 11 -3.1104 -1.9386 15 7 0 -10.9917 0.0000 15 7 1 -3.9791 4.6300 15 7 2 -0.2559 -7.9583 15 7 3 -3.0470 4.3247 15 7 4 6.0466 0.7310 15 7 5 -2.2421 3.9539 15 7 6 7.1790 16.4666 15 7 7 -9.2555 -1.1170 15 7 8 -5.6166 -6.7692 15 8 0 -12.6517 0.0000 15 8 1 9.2373 4.5822 15 8 2 3.4915 -4.2016 15 8 3 -1.9067 2.8843 15 8 4 -8.2804 -7.1777 16 0 1 0.0000 7.3693 16 0 2 -3.1676 0.0000 16 0 3 -0.0000 -3.2154 16 0 4 5.2205 0.0000 16 0 5 0.0000 9.1936 16 0 6 -8.2259 0.0000 16 0 7 -0.0000 -1.9803 16 0 8 -5.0871 0.0000 16 0 9 -0.0000 -2.5269 16 0 10 8.6266 0.0000 16 0 11 -0.0000 -8.2968 16 1 0 3.8377 -0.0000 16 1 1 -3.8531 10.0584 16 1 2 -12.9312 4.7802 16 1 3 -5.6941 8.7391 16 1 4 -0.5757 -0.7336 16 1 5 -2.2116 -1.2903 16 1 6 6.8033 -0.8622 16 1 7 4.3220 5.3357 16 1 8 -2.4025 5.6696 16 1 9 2.4308 3.4014 16 1 10 1.9842 -1.4783 16 1 11 0.3340 3.1576 16 2 0 5.6597 -0.0000 16 2 1 6.7528 14.8437 16 2 2 2.0033 1.9315 16 2 3 2.1202 1.8677 16 2 4 -5.7633 -1.6226 16 2 5 -0.1810 -4.5275 16 2 6 -1.7062 1.5871 16 2 7 -0.3690 3.0760 16 2 8 -2.2784 5.2323 16 2 9 -2.5807 -5.7151 16 2 10 4.6419 -2.5724 16 2 11 9.3465 6.0893 16 3 0 17.0035 -0.0000 16 3 1 4.0147 -0.0969 16 3 2 -3.6842 0.5074 16 3 3 -0.0497 3.4015 16 3 4 4.4347 0.6362 16 3 5 8.2910 2.8728 16 3 6 -0.7055 8.9330 16 3 7 0.2672 2.7540 16 3 8 0.8372 10.1290 16 3 9 7.1445 3.2098 16 3 10 -6.2137 2.9311 16 4 0 6.6812 -0.0000 16 4 1 0.6409 6.3013 16 4 2 10.8652 0.4976 16 4 3 -0.6971 -4.7571 16 4 4 4.3690 0.6089 16 4 5 -8.9674 1.3678 16 4 6 -1.1267 7.8647 16 4 7 2.8230 -6.7283 16 4 8 -8.4335 -2.5594 16 4 9 -2.2224 5.8642 16 5 0 -7.5381 0.0000 16 5 1 5.1366 0.8587 16 5 2 -5.7929 -5.4392 16 5 3 0.9535 -3.5904 16 5 4 4.6120 -10.1116 16 5 5 -1.6518 -4.5604 16 5 6 3.5653 4.2449 16 6 0 -8.3481 0.0000 16 6 1 4.5055 -9.9958 16 6 2 -10.5649 0.5646 17 0 1 11.1993 0.0000 17 0 2 0.0000 1.7533 17 0 3 -2.3774 -0.0000 17 0 4 0.0000 0.0105 17 1 0 -12.2146 0.0000 17 1 1 -4.7224 -10.7125 17 1 2 3.0374 -8.3525 17 1 3 4.9200 -0.4601 17 2 0 -10.1473 0.0000 17 2 1 -2.4322 11.4884 0 0 0 0.0 0.0 ; _shelx_fab_checksum 45023 _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 0.66468(19) 0.33532(19) 0.5000 0.0446(14) Uani 1 2 d S TU P . . Al2 Al 0.61863(18) 0.38590(19) 0.41704(7) 0.0401(10) Uani 1 1 d . U . . . Al3 Al 0.5000 0.5000 0.38599(9) 0.0384(13) Uani 1 2 d S TU P . . O2 O 0.5713(3) 0.4724(3) 0.41805(13) 0.040(2) Uani 1 1 d . U . . . H2 H 0.5846 0.5045 0.4362 0.047 Uiso 1 1 calc R U . . . O3 O 0.6402(4) 0.3952(4) 0.36508(16) 0.055(2) Uani 1 1 d . U . . . O1 O 0.5970(4) 0.3647(3) 0.46570(12) 0.047(2) Uani 1 1 d . U . . . H1 H 0.5502 0.3689 0.4734 0.057 Uiso 1 1 calc R U . . . O4 O 0.5582(4) 0.4711(4) 0.34652(14) 0.065(3) Uani 1 1 d . U . . . C1 C 0.6112(7) 0.4272(7) 0.3394(3) 0.052(4) Uani 1 1 d . U . . . C26 C 0.7654(8) 0.6281(6) 0.1388(3) 0.083(5) Uani 1 1 d . U . . . H26 H 0.7717 0.6261 0.1642 0.099 Uiso 1 1 calc R U . . . C23 C 0.7703(6) 0.6350(6) 0.0632(3) 0.055(3) Uani 1 1 d . U . . . H23 H 0.7745 0.6375 0.0377 0.066 Uiso 1 1 calc R U . . . C20 C 0.9713(7) 0.1506(7) 0.1083(3) 0.036(3) Uani 1 1 d . U . . . C25 C 0.7687(7) 0.6922(6) 0.1224(3) 0.075(4) Uani 1 1 d . U . . . H25 H 0.7643 0.7343 0.1356 0.090 Uiso 1 1 calc R U . . . C22 C 0.7520(6) 0.5627(6) 0.0836(3) 0.067(4) Uani 1 1 d . U . . . H22 H 0.7411 0.5219 0.0704 0.080 Uiso 1 1 calc R U . . . C24 C 0.7794(6) 0.6911(6) 0.0843(3) 0.047(3) Uani 1 1 d . U . . . C27 C 0.8056(9) 0.7647(7) 0.0702(3) 0.090(6) Uani 1 1 d . U . . . C17 C 0.9286(6) 0.2066(6) 0.1184(2) 0.038(3) Uani 1 1 d . U . . . C7 C 0.6036(7) 0.4748(7) 0.2767(3) 0.093(5) Uani 1 1 d . U . . . H7 H 0.5668 0.5056 0.2825 0.111 Uiso 1 1 calc R U . . . C21 C 0.7526(7) 0.5626(7) 0.1195(3) 0.065(4) Uani 1 1 d . U . . . C5 C 0.6918(7) 0.4273(6) 0.2351(3) 0.060(4) Uani 1 1 d . U . . . C16 C 0.8674(7) 0.2034(6) 0.1364(3) 0.058(4) Uani 1 1 d . U . . . H16 H 0.8549 0.1584 0.1446 0.070 Uiso 1 1 calc R U . . . C8 C 0.7211(8) 0.4349(6) 0.1932(3) 0.081(5) Uani 1 1 d . U . . . C2 C 0.6391(7) 0.4252(7) 0.3056(3) 0.081(5) Uani 1 1 d . U . . . C18 C 0.9486(7) 0.2832(6) 0.1082(3) 0.077(4) Uani 1 1 d . U . . . H18 H 0.9906 0.2938 0.0959 0.093 Uiso 1 1 calc R U . . . C3 C 0.6902(8) 0.3884(8) 0.2938(3) 0.108(6) Uani 1 1 d . U . . . H3 H 0.7118 0.3579 0.3105 0.130 Uiso 1 1 calc R U . . . C4 C 0.7159(7) 0.3894(6) 0.2600(3) 0.073(4) Uani 1 1 d . U . . . H4 H 0.7542 0.3601 0.2545 0.087 Uiso 1 1 calc R U . . . C14 C 0.8299(8) 0.3178(6) 0.1349(3) 0.051(3) Uani 1 1 d . U . . . C6 C 0.6324(7) 0.4687(7) 0.2411(3) 0.093(5) Uani 1 1 d . U . . . H6 H 0.6114 0.4927 0.2216 0.112 Uiso 1 1 calc R U . . . C13 C 0.7148(7) 0.4944(6) 0.1728(3) 0.075(4) Uani 1 1 d . U . . . H13 H 0.6902 0.5333 0.1821 0.090 Uiso 1 1 calc R U . . . C19 C 0.9015(6) 0.3347(6) 0.1180(2) 0.061(3) Uani 1 1 d . U . . . H19 H 0.9138 0.3819 0.1143 0.073 Uiso 1 1 calc R U . . . C10 C 0.7908(8) 0.3735(7) 0.1482(3) 0.079(5) Uani 1 1 d . U . . . C15 C 0.8253(8) 0.2493(6) 0.1440(3) 0.066(4) Uani 1 1 d . U . . . H15 H 0.7856 0.2356 0.1574 0.079 Uiso 1 1 calc R U . . . C12 C 0.7422(8) 0.4974(7) 0.1408(3) 0.075(4) Uani 1 1 d . U . . . C11 C 0.7799(8) 0.4396(6) 0.1288(3) 0.089(5) Uani 1 1 d . U . . . H11 H 0.8007 0.4433 0.1056 0.107 Uiso 1 1 calc R U . . . C9 C 0.7598(7) 0.3746(6) 0.1808(3) 0.074(4) Uani 1 1 d . U . . . H9 H 0.7632 0.3350 0.1960 0.089 Uiso 1 1 calc R U . . . O8 O 0.8246(4) 0.8053(4) 0.08936(16) 0.048(2) Uani 1 1 d . U . . . O10 O 0.7337(4) 0.3908(4) 0.48155(15) 0.059(2) Uani 1 1 d . U . . . O5 O 1.0390(4) 0.1617(4) 0.09640(16) 0.050(2) Uani 1 1 d . U . . . O6 O 0.9589(4) 0.0882(4) 0.11587(17) 0.047(2) Uani 1 1 d . U . . . O9 O 0.7043(4) 0.4306(4) 0.42431(16) 0.057(2) Uani 1 1 d . U . . . O7 O 0.8039(4) 0.7622(4) 0.03211(16) 0.071(3) Uani 1 1 d . U . . . C28 C 0.7531(7) 0.4315(7) 0.4546(3) 0.056(3) Uani 1 1 d . U . . . C6G C 0.8509(7) 0.4753(8) 0.4186(3) 0.082(5) Uani 1 1 d . U . . . H6G H 0.8226 0.4783 0.3976 0.098 Uiso 1 1 calc R U . . . C1G C 0.8218(6) 0.4552(7) 0.4481(3) 0.068(4) Uani 1 1 d . U . . . C5G C 0.9189(6) 0.4926(8) 0.4153(3) 0.074(4) Uani 1 1 d . U . . . H5G H 0.9389 0.5016 0.3923 0.089 Uiso 1 1 calc R U . . . C2G C 0.8606(7) 0.4323(12) 0.4775(3) 0.164(9) Uani 1 1 d . U . . . H2G H 0.8415 0.4051 0.4965 0.196 Uiso 1 1 calc R U . . . C4G C 0.9560(6) 0.4962(12) 0.4450(3) 0.123(6) Uani 1 1 d . U . . . C3G C 0.9366(7) 0.4548(11) 0.4764(3) 0.165(9) Uani 1 1 d . U . . . H3G H 0.9689 0.4429 0.4948 0.198 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 0.054(2) 0.054(2) 0.026(2) -0.0086(19) -0.0086(19) 0.010(4) Al2 0.044(2) 0.053(3) 0.0236(15) 0.0047(18) -0.0049(17) 0.001(3) Al3 0.035(3) 0.055(4) 0.025(2) 0.000 0.000 0.010(4) O2 0.043(4) 0.051(5) 0.025(3) -0.002(3) -0.006(3) 0.014(5) O3 0.056(5) 0.057(5) 0.050(4) 0.001(4) 0.008(4) 0.025(6) O1 0.053(5) 0.070(5) 0.019(3) 0.011(3) -0.004(3) 0.012(5) O4 0.073(6) 0.104(7) 0.017(3) 0.011(4) 0.007(4) 0.040(6) C1 0.052(8) 0.075(9) 0.031(5) 0.007(5) 0.012(5) 0.020(7) C26 0.141(14) 0.063(7) 0.044(7) 0.006(5) 0.007(7) 0.018(8) C23 0.042(8) 0.065(7) 0.059(6) 0.008(5) -0.005(6) 0.005(7) C20 0.053(7) 0.030(6) 0.024(6) -0.006(5) 0.010(5) 0.004(6) C25 0.127(12) 0.061(7) 0.037(6) 0.013(5) -0.013(7) 0.009(9) C22 0.082(10) 0.061(7) 0.058(6) 0.010(5) 0.021(7) 0.006(8) C24 0.043(8) 0.053(6) 0.044(6) 0.004(5) -0.016(6) 0.016(7) C27 0.174(16) 0.059(7) 0.035(6) 0.008(5) -0.011(7) -0.031(9) C17 0.052(7) 0.039(6) 0.022(6) -0.007(5) 0.009(5) 0.006(6) C7 0.120(11) 0.105(10) 0.053(6) 0.020(6) 0.038(6) 0.077(11) C21 0.065(9) 0.066(6) 0.063(6) 0.009(5) 0.024(7) 0.018(7) C5 0.084(9) 0.055(9) 0.042(6) 0.002(5) 0.026(6) 0.024(8) C16 0.068(8) 0.033(7) 0.074(8) 0.008(6) 0.042(6) 0.011(6) C8 0.143(12) 0.050(7) 0.050(6) 0.013(5) 0.049(7) 0.046(8) C2 0.089(9) 0.098(10) 0.056(6) 0.010(6) 0.029(6) 0.051(9) C18 0.104(10) 0.030(6) 0.098(8) -0.001(6) 0.054(8) 0.008(7) C3 0.132(11) 0.135(13) 0.058(7) 0.034(7) 0.052(7) 0.082(11) C4 0.102(10) 0.064(9) 0.053(6) 0.007(6) 0.032(7) 0.033(9) C14 0.085(8) 0.032(6) 0.037(6) -0.002(5) 0.023(6) 0.009(6) C6 0.106(10) 0.115(12) 0.059(6) 0.010(7) 0.030(6) 0.069(10) C13 0.126(12) 0.042(7) 0.056(6) 0.009(6) 0.053(7) 0.038(8) C19 0.094(8) 0.039(7) 0.049(7) -0.010(6) 0.025(6) 0.002(7) C10 0.136(11) 0.058(7) 0.044(6) 0.010(6) 0.044(7) 0.035(8) C15 0.080(9) 0.041(6) 0.078(8) 0.009(6) 0.049(7) 0.020(7) C12 0.114(11) 0.052(6) 0.058(6) 0.005(5) 0.044(7) 0.035(7) C11 0.145(14) 0.053(7) 0.070(7) 0.012(6) 0.064(8) 0.041(8) C9 0.125(11) 0.051(7) 0.045(6) 0.011(6) 0.032(6) 0.032(8) O8 0.067(6) 0.042(5) 0.035(4) -0.011(4) -0.005(4) 0.007(6) O10 0.056(5) 0.088(6) 0.032(4) 0.005(4) 0.004(4) 0.009(5) O5 0.051(5) 0.051(5) 0.047(4) 0.007(4) 0.024(4) 0.013(6) O6 0.033(5) 0.044(5) 0.065(5) 0.004(4) 0.006(4) 0.011(5) O9 0.043(4) 0.079(6) 0.049(4) 0.020(4) 0.000(3) -0.011(5) O7 0.109(7) 0.065(6) 0.040(4) -0.002(4) -0.012(4) -0.011(7) C28 0.044(6) 0.067(9) 0.057(6) -0.001(6) 0.003(5) 0.017(6) C6G 0.062(7) 0.122(13) 0.062(7) 0.005(8) 0.002(6) -0.014(9) C1G 0.041(6) 0.114(12) 0.050(6) -0.011(7) 0.009(5) -0.013(7) C5G 0.042(7) 0.112(12) 0.067(7) -0.002(8) 0.008(6) -0.010(9) C2G 0.052(8) 0.34(2) 0.098(9) 0.073(12) -0.013(7) -0.025(11) C4G 0.050(8) 0.254(17) 0.066(8) 0.001(11) 0.006(6) -0.036(10) C3G 0.054(8) 0.36(3) 0.085(9) 0.063(12) -0.014(7) -0.051(12) 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 92.2(4) 8_666 . O1 Al1 O7 91.1(3) 8_666 2_645 O1 Al1 O7 176.0(3) . 2_645 O1 Al1 O7 176.0(3) 8_666 6_645 O1 Al1 O7 91.1(3) . 6_645 O10 Al1 O1 94.2(3) 8_666 8_666 O10 Al1 O1 93.8(3) 8_666 . O10 Al1 O1 94.2(3) . . O10 Al1 O1 93.8(3) . 8_666 O10 Al1 O10 168.4(5) 8_666 . O10 Al1 O7 88.2(3) 8_666 2_645 O10 Al1 O7 88.2(3) . 6_645 O10 Al1 O7 83.4(3) . 2_645 O10 Al1 O7 83.4(3) 8_666 6_645 O7 Al1 O7 85.6(5) 6_645 2_645 O2 Al2 O3 92.3(3) . . O2 Al2 O8 171.2(3) . 6_645 O1 Al2 O2 93.7(3) . . O1 Al2 O3 172.7(4) . . O1 Al2 O8 93.9(3) . 6_645 O8 Al2 O3 80.4(3) 6_645 . O5 Al2 O2 92.4(3) 5_455 . O5 Al2 O3 87.6(3) 5_455 . O5 Al2 O1 88.1(3) 5_455 . O5 Al2 O8 92.2(4) 5_455 6_645 O5 Al2 O9 172.0(3) 5_455 . O9 Al2 O2 91.0(3) . . O9 Al2 O3 85.0(3) . . O9 Al2 O1 98.9(3) . . O9 Al2 O8 83.5(3) . 6_645 O2 Al3 O2 102.2(4) . 3_665 O2 Al3 O4 88.5(3) 3_665 3_665 O2 Al3 O4 168.8(3) 3_665 . O2 Al3 O4 88.5(3) . . O2 Al3 O4 168.8(3) . 3_665 O4 Al3 O4 81.0(4) 3_665 . O6 Al3 O2 88.4(3) 5_455 3_665 O6 Al3 O2 94.3(3) 6_655 3_665 O6 Al3 O2 88.4(3) 6_655 . O6 Al3 O2 94.3(3) 5_455 . O6 Al3 O4 87.5(3) 6_655 3_665 O6 Al3 O4 89.3(3) 6_655 . O6 Al3 O4 89.3(3) 5_455 3_665 O6 Al3 O4 87.5(3) 5_455 . O6 Al3 O6 175.8(5) 5_455 6_655 Al3 O2 Al2 125.6(3) . . C1 O3 Al2 133.2(8) . . Al2 O1 Al1 123.3(4) . . C1 O4 Al3 140.2(7) . . O3 C1 O4 119.5(10) . . O3 C1 C2 120.3(13) . . O4 C1 C2 119.5(11) . . C25 C26 C21 124.2(11) . . C24 C23 C22 116.5(9) . . O5 C20 C17 120.9(11) . . O6 C20 C17 124.3(12) . . O6 C20 O5 113.2(14) . . C26 C25 C24 115.5(11) . . C21 C22 C23 117.7(11) . . C23 C24 C25 124.7(12) . . C23 C24 C27 124.4(10) . . C25 C24 C27 110.9(10) . . O8 C27 C24 121.1(11) . . O8 C27 O7 131.8(13) . . O7 C27 C24 106.9(11) . . C20 C17 C18 120.9(11) . . C16 C17 C20 127.1(12) . . C16 C17 C18 112.0(12) . . C6 C7 C2 113.9(11) . . C26 C21 C12 119.1(10) . . C22 C21 C26 119.1(12) . . C22 C21 C12 121.8(12) . . C4 C5 C8 127.5(13) . . C4 C5 C6 120.5(12) . . C6 C5 C8 112.0(11) . . C15 C16 C17 130.6(13) . . C13 C8 C5 123.9(11) . . C13 C8 C9 122.4(10) . . C9 C8 C5 113.5(10) . . C1 C2 C7 115.7(12) . . C3 C2 C1 128.7(14) . . C3 C2 C7 115.6(12) . . C19 C18 C17 116.4(11) . . C2 C3 C4 125.9(14) . . C5 C4 C3 123.5(14) . . C10 C14 C19 117.4(11) . . C15 C14 C19 111.2(14) . . C15 C14 C10 128.3(12) . . C5 C6 C7 120.3(11) . . C12 C13 C8 120.1(13) . . C18 C19 C14 122.5(11) . . C14 C10 C11 124.5(10) . . C9 C10 C14 124.4(11) . . C9 C10 C11 111.1(12) . . C16 C15 C14 126.5(14) . . C13 C12 C21 124.9(12) . . C13 C12 C11 117.8(12) . . C11 C12 C21 115.4(10) . . C12 C11 C10 127.1(11) . . C10 C9 C8 121.4(11) . . C27 O8 Al2 132.5(9) . 6_655 C28 O10 Al1 146.0(8) . . C20 O5 Al2 141.6(9) . 5 C20 O6 Al3 141.1(10) . 5 C28 O9 Al2 132.7(7) . . C27 O7 Al1 125.5(8) . 4_564 O10 C28 O9 113.0(11) . . O10 C28 C1G 125.5(12) . . C1G C28 O9 118.2(11) . . C1G C6G C5G 124.7(14) . . C6G C1G C28 130.1(13) . . C6G C1G C2G 121.9(13) . . C2G C1G C28 105.4(12) . . C4G C5G C6G 117.5(13) . . C1G C2G C3G 113.7(14) . . C5G C4G C4G 123.1(7) . 3_765 C5G C4G C3G 120.0(15) . . C3G C4G C4G 107.5(13) . 3_765 C4G C3G C2G 114.9(12) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.867(7) . Al1 O1 1.867(7) 8_666 Al1 O10 1.799(8) . Al1 O10 1.799(8) 8_666 Al1 O7 1.900(8) 6_645 Al1 O7 1.900(8) 2_645 Al2 O2 1.859(7) . Al2 O3 1.938(7) . Al2 O1 1.857(5) . Al2 O8 1.874(8) 6_645 Al2 O5 1.816(7) 5_455 Al2 O9 1.842(8) . Al3 O2 1.853(6) . Al3 O2 1.853(6) 3_665 Al3 O4 1.885(7) . Al3 O4 1.885(7) 3_665 Al3 O6 1.836(7) 5_455 Al3 O6 1.836(7) 6_655 O3 C1 1.236(11) . O4 C1 1.324(12) . C1 C2 1.337(14) . C26 C25 1.350(13) . C26 C21 1.440(15) . C23 C22 1.590(13) . C23 C24 1.317(12) . C20 C17 1.378(15) . C20 O5 1.363(13) . C20 O6 1.230(12) . C25 C24 1.398(12) . C22 C21 1.305(12) . C24 C27 1.559(16) . C27 O8 1.095(12) . C27 O7 1.384(11) . C17 C16 1.329(13) . C17 C18 1.538(14) . C7 C2 1.554(15) . C7 C6 1.407(12) . C21 C12 1.465(15) . C5 C8 1.624(13) . C5 C4 1.239(13) . C5 C6 1.383(15) . C16 C15 1.206(14) . C8 C13 1.350(13) . C8 C9 1.424(14) . C2 C3 1.262(15) . C18 C19 1.363(14) . C3 C4 1.322(13) . C14 C19 1.516(16) . C14 C10 1.371(15) . C14 C15 1.335(15) . C13 C12 1.271(12) . C10 C11 1.446(15) . C10 C9 1.322(12) . C12 C11 1.373(14) . O8 Al2 1.874(8) 6_655 O10 C28 1.297(12) . O5 Al2 1.816(7) 5 O6 Al3 1.836(7) 5 O9 C28 1.434(12) . O7 Al1 1.900(8) 4_564 C28 C1G 1.390(15) . C6G C1G 1.262(13) . C6G C5G 1.329(14) . C1G C2G 1.364(15) . C5G C4G 1.288(13) . C2G C3G 1.497(18) . C4G C4G 1.67(2) 3_765 C4G C3G 1.429(19) . 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 -0.129 -0.453 -0.941 8572.3 10360.4