#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519531.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_4519531 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_10-4 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 19.215(4) _cell_length_b 19.215(4) _cell_length_c 36.779(4) _cell_measurement_reflns_used 2648 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 15.75 _cell_measurement_theta_min 2.25 _cell_volume 13579(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 0.660 _diffrn_measured_fraction_theta_max 0.822 _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 0.1141 _diffrn_reflns_av_unetI/netI 0.1366 _diffrn_reflns_Laue_measured_fraction_full 0.660 _diffrn_reflns_Laue_measured_fraction_max 0.822 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 22070 _diffrn_reflns_point_group_measured_fraction_full 0.648 _diffrn_reflns_point_group_measured_fraction_max 0.815 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 15.998 _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 0.7440 _exptl_absorpt_correction_T_min 0.6223 _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 0.093 _refine_diff_density_min -0.133 _refine_diff_density_rms 0.016 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack 0.4(5) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.763 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 424 _refine_ls_number_reflns 7973 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.763 _refine_ls_R_factor_all 0.0799 _refine_ls_R_factor_gt 0.0404 _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 0.0745 _refine_ls_wR_factor_ref 0.0849 _reflns_Friedel_coverage 0.747 _reflns_Friedel_fraction_full 0.634 _reflns_Friedel_fraction_max 0.806 _reflns_number_gt 4948 _reflns_number_total 7973 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_BPDC_after_closing_the_DAC _cod_original_cell_volume 13580(6) _cod_database_code 4519531 _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 0.7440 _shelx_estimated_absorpt_t_min 0.6223 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 0.0001 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 P1_25keV_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 19.2155 19.2155 36.7794 90 90 90 ZERR 8 0.0039 0.0039 0.0044 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 L.S. 24 PLAN 20 TEMP 23 ACTA BOND fmap 2 ABIN REM REM REM WGHT 0.000000 FVAR 0.12272 AL1 4 0.661466 0.338534 0.500000 10.50000 0.03262 0.03262 = 0.02407 -0.00194 -0.00194 -0.00527 AL2 4 0.624008 0.399108 0.417389 11.00000 0.03205 0.03379 = 0.02652 0.00222 -0.00008 0.00037 AL3 4 0.500000 0.500000 0.383001 10.50000 0.03381 0.03215 = 0.02434 0.00000 0.00000 0.00592 O2 3 0.565811 0.476064 0.417812 11.00000 0.03687 0.03266 = 0.02042 -0.00172 -0.00530 0.00775 AFIX 43 H2 2 0.570026 0.505910 0.437595 11.00000 -1.20000 AFIX 0 O3 3 0.651992 0.418353 0.368602 11.00000 0.04853 0.05919 = 0.03655 0.01025 0.00976 0.01128 O1 3 0.601590 0.372669 0.464670 11.00000 0.02834 0.03647 = 0.02869 -0.00198 -0.00444 0.00602 AFIX 43 H1 2 0.555108 0.377074 0.471329 11.00000 -1.20000 AFIX 0 O4 3 0.564018 0.479031 0.344413 11.00000 0.04208 0.06308 = 0.02631 -0.00447 0.00081 0.00643 C1 1 0.621203 0.451034 0.342242 11.00000 0.04947 0.05198 = 0.02471 -0.00175 0.00871 -0.00157 C26 1 0.806901 0.642457 0.145076 11.00000 0.16626 0.04464 = 0.03640 0.00295 0.02137 0.02376 AFIX 43 H26 2 0.809668 0.644912 0.170288 11.00000 0.17510 AFIX 0 C23 1 0.804326 0.635867 0.070268 11.00000 0.14535 0.05634 = 0.03626 0.00162 0.02465 -0.00661 AFIX 43 H23 2 0.804365 0.633801 0.045005 11.00000 0.07779 AFIX 0 C20 1 0.992012 0.151504 0.114714 11.00000 0.05086 0.02131 = 0.02822 -0.00614 0.00444 0.01121 C25 1 0.808358 0.702415 0.125804 11.00000 0.16050 0.03973 = 0.03915 0.00017 0.00181 0.00789 AFIX 43 H25 2 0.811732 0.744891 0.137795 11.00000 0.02873 AFIX 0 C22 1 0.803831 0.575518 0.090095 11.00000 0.21000 0.02808 = 0.07440 0.00739 0.05598 -0.00089 AFIX 43 H22 2 0.805016 0.532788 0.078236 11.00000 0.12430 AFIX 0 C24 1 0.804771 0.700465 0.087666 11.00000 0.07045 0.02826 = 0.03487 0.00677 0.00804 -0.00063 C27 1 0.809894 0.767230 0.067602 11.00000 0.04109 0.05050 = 0.03019 0.00561 0.00007 -0.00427 C17 1 0.953511 0.213857 0.126368 11.00000 0.05592 0.03610 = 0.04635 -0.00294 0.01772 0.00355 C7 1 0.632761 0.487675 0.278317 11.00000 0.06989 0.07747 = 0.04967 0.01625 0.02893 0.01368 AFIX 43 H7 2 0.592570 0.514177 0.280913 11.00000 -1.20000 AFIX 0 C21 1 0.801498 0.577902 0.128990 11.00000 0.13479 0.06810 = 0.04693 0.02210 0.03592 0.04737 C5 1 0.728741 0.450225 0.240581 11.00000 0.13227 0.05323 = 0.05952 0.03128 0.06738 0.06215 C16 1 0.889099 0.206346 0.144011 11.00000 0.05810 0.04334 = 0.08363 -0.00237 0.03055 0.00793 AFIX 43 H16 2 0.871584 0.162172 0.148808 11.00000 -1.20000 AFIX 0 C8 1 0.767772 0.449647 0.205363 11.00000 0.19550 0.05615 = 0.05379 0.02474 0.07505 0.02483 C2 1 0.658047 0.450536 0.307649 11.00000 0.06434 0.04934 = 0.03223 0.00956 0.01492 0.01913 C18 1 0.978324 0.280340 0.121397 11.00000 0.10781 0.04355 = 0.08865 0.00586 0.06305 -0.01186 AFIX 43 H18 2 1.022412 0.286888 0.111542 11.00000 -1.20000 AFIX 0 C3 1 0.719511 0.414037 0.302898 11.00000 0.09681 0.08246 = 0.04654 0.03582 0.03091 0.05574 AFIX 43 H3 2 0.737525 0.389283 0.322483 11.00000 -1.20000 AFIX 0 C4 1 0.755478 0.412825 0.270053 11.00000 0.08563 0.09233 = 0.07136 0.02917 0.04663 0.05978 AFIX 43 H4 2 0.796547 0.387599 0.267751 11.00000 0.05311 AFIX 0 C14 1 0.879768 0.331684 0.148816 11.00000 0.14176 0.03150 = 0.07055 0.01799 0.07054 0.03431 C6 1 0.666442 0.485862 0.245277 11.00000 0.10816 0.08282 = 0.04427 0.02776 0.03107 0.03403 AFIX 43 H6 2 0.646971 0.509117 0.225572 11.00000 0.14056 AFIX 0 C13 1 0.767975 0.512441 0.183265 11.00000 0.16111 0.05068 = 0.05468 0.01901 0.04998 0.05894 AFIX 43 H13 2 0.744971 0.552337 0.191040 11.00000 0.13657 AFIX 0 C19 1 0.938586 0.337604 0.130859 11.00000 0.14053 0.02182 = 0.11005 0.00075 0.07231 0.00493 AFIX 43 H19 2 0.954015 0.381722 0.124294 11.00000 -1.20000 AFIX 0 C10 1 0.840345 0.391894 0.160016 11.00000 0.13683 0.04495 = 0.07425 0.02332 0.06432 0.04873 C15 1 0.851570 0.264948 0.154290 11.00000 0.09947 0.06049 = 0.08621 0.01237 0.06308 0.02945 AFIX 43 H15 2 0.807814 0.260045 0.164789 11.00000 1.57699 AFIX 0 C12 1 0.802994 0.511546 0.150552 11.00000 0.14858 0.05332 = 0.06283 0.02498 0.06273 0.01844 C11 1 0.839380 0.452321 0.138869 11.00000 0.20564 0.04591 = 0.07943 0.03262 0.09885 0.05036 AFIX 43 H11 2 0.863093 0.453282 0.116832 11.00000 -1.20000 AFIX 0 C9 1 0.804324 0.392490 0.193661 11.00000 0.18162 0.04449 = 0.06627 0.03219 0.08996 0.06732 AFIX 43 H9 2 0.805493 0.352967 0.208242 11.00000 -1.20000 AFIX 0 O8 3 0.815841 0.821925 0.086359 11.00000 0.04944 0.03983 = 0.03367 -0.00814 0.01071 -0.01691 O10 3 0.732147 0.398949 0.484046 11.00000 0.03186 0.05840 = 0.03891 0.00232 -0.00158 -0.00636 O5 3 1.053302 0.160622 0.101155 11.00000 0.04993 0.02523 = 0.04263 -0.00411 0.01669 -0.00556 O6 3 0.965320 0.092614 0.119821 11.00000 0.05501 0.03261 = 0.05799 -0.01027 0.01362 0.00657 O9 3 0.704999 0.450854 0.431822 11.00000 0.02818 0.05060 = 0.04450 0.01160 -0.00813 -0.01064 O7 3 0.805559 0.766162 0.032606 11.00000 0.05303 0.04108 = 0.02611 0.00211 -0.00141 -0.00446 C28 1 0.747154 0.435093 0.456595 11.00000 0.04623 0.05301 = 0.03593 -0.00059 0.00612 -0.00473 C6G 1 0.847593 0.485067 0.422747 11.00000 0.03030 0.10332 = 0.06438 0.01453 -0.00318 -0.00276 AFIX 43 H6G 2 0.819340 0.493816 0.402732 11.00000 -1.20000 AFIX 0 C1G 1 0.821480 0.455785 0.453404 11.00000 0.03444 0.09330 = 0.04976 0.00917 -0.00277 -0.02144 C5G 1 0.920017 0.502018 0.422251 11.00000 0.04064 0.16453 = 0.06738 0.01828 0.01250 -0.03383 AFIX 43 H5G 2 0.938042 0.520420 0.400844 11.00000 -1.20000 AFIX 0 C2G 1 0.864871 0.444426 0.482958 11.00000 0.03584 0.27955 = 0.08280 0.08717 -0.02410 -0.06629 AFIX 43 H2G 2 0.847581 0.422716 0.503673 11.00000 -1.20000 AFIX 0 C4G 1 0.963190 0.493673 0.449642 11.00000 0.04451 0.18195 = 0.06601 0.01572 -0.01128 -0.05622 C3G 1 0.933839 0.465277 0.481751 11.00000 0.04037 0.28645 = 0.08811 0.04757 -0.03730 -0.05695 AFIX 43 H3G 2 0.961408 0.460564 0.502387 11.00000 -1.20000 AFIX 0 HKLF 4 REM P1_25keV_0m in P42212 #94 REM R1 = 0.0404 for 4948 Fo > 4sig(Fo) and 0.0799 for all 7973 data REM 424 parameters refined using 0 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.093, deepest hole -0.133, 1-sigma level 0.016 Q1 1 0.9793 0.0670 0.0816 11.00000 0.05 0.09 Q2 1 0.6209 0.5089 0.3786 11.00000 0.05 0.09 Q3 1 0.8796 0.7709 0.1130 11.00000 0.05 0.08 Q4 1 0.8425 0.3909 0.1181 11.00000 0.05 0.08 Q5 1 0.7625 0.8808 0.0823 11.00000 0.05 0.08 Q6 1 0.5083 0.4766 0.4522 11.00000 0.05 0.07 Q7 1 0.8717 0.8120 0.0821 11.00000 0.05 0.07 Q8 1 0.5000 0.5000 0.4233 10.50000 0.05 0.07 Q9 1 1.0080 0.2097 0.1470 11.00000 0.05 0.07 Q10 1 0.5110 0.3668 0.4688 11.00000 0.05 0.07 Q11 1 0.5194 0.5187 0.4193 11.00000 0.05 0.07 Q12 1 0.5416 0.3361 0.4989 11.00000 0.05 0.07 Q13 1 0.9579 0.2522 0.1217 11.00000 0.05 0.07 Q14 1 0.9355 0.4059 0.0992 11.00000 0.05 0.06 Q15 1 0.8491 0.1641 0.1153 11.00000 0.05 0.06 Q16 1 0.8761 0.5498 0.3995 11.00000 0.05 0.06 Q17 1 0.5603 0.4624 0.4036 11.00000 0.05 0.06 Q18 1 0.9751 0.4592 0.5212 11.00000 0.05 0.06 Q19 1 0.6240 0.4774 0.4207 11.00000 0.05 0.06 Q20 1 0.8996 0.3149 0.1140 11.00000 0.05 0.06 ; _shelx_res_checksum 59654 _shelx_hkl_file ; 1 0 0 -0.01 0.13 -1 0 0 0.06 0.15 -2 0 0 72.21 5.21 2 0 0 72.47 5.22 2 1 0 577.78 40.41 -2 -1 0 589.71 40.43 2 -1 0 578.73 40.51 3 0 0 0.04 0.47 -3 0 0 -0.62 0.41 -3 1 0 21.46 1.99 3 -1 0 22.18 1.96 -3 -1 0 20.10 1.85 3 1 0 21.58 1.85 3 2 0 260.04 17.81 -3 -2 0 247.45 17.81 -4 0 0 -0.52 0.53 4 0 0 -0.13 0.56 4 1 0 0.73 0.54 -4 -1 0 0.49 0.61 -4 1 0 0.26 0.59 4 -1 0 0.50 0.62 4 2 0 221.98 15.55 -4 -2 0 210.06 15.56 4 -2 0 228.19 15.76 -4 -3 0 24.37 2.27 5 0 0 1.19 0.84 -5 0 0 0.72 0.86 -5 -1 0 225.87 15.99 5 -1 0 234.11 16.08 -5 1 0 187.45 16.00 5 1 0 247.84 15.98 5 2 0 56.26 4.39 5 -2 0 59.58 4.67 -5 -2 0 53.13 4.42 -5 2 0 55.91 4.86 5 3 0 0.14 0.65 -5 -3 0 0.26 0.83 -6 0 0 103.35 8.23 6 0 0 112.40 8.17 -6 -1 0 455.73 32.88 6 -1 0 493.87 32.94 6 1 0 484.81 32.85 -6 1 0 432.09 32.92 -6 2 0 192.76 14.47 6 -2 0 200.16 14.46 6 2 0 196.87 14.23 -6 -2 0 201.86 14.34 6 3 0 55.37 4.48 -6 -3 0 53.47 4.54 6 4 0 20.92 2.26 -6 -4 0 18.32 2.36 7 0 0 -0.12 0.90 -7 0 0 -1.65 0.94 -7 -1 0 71.07 6.14 7 1 0 80.95 6.10 -7 1 0 73.86 6.25 7 -1 0 78.53 6.20 7 -2 0 39.41 3.92 7 2 0 39.68 3.61 -7 2 0 33.85 3.85 -7 -2 0 38.03 3.61 -7 -3 0 50.08 4.48 7 -3 0 51.07 4.71 7 3 0 50.71 4.37 -7 -4 0 31.27 2.95 7 4 0 20.19 2.65 -7 -5 0 9.11 1.78 -8 0 0 27.85 3.28 8 0 0 27.08 3.44 -8 1 0 41.89 4.38 8 1 0 43.24 4.05 8 -1 0 42.20 4.26 -8 -1 0 42.92 4.19 -8 2 0 167.22 13.43 8 2 0 193.73 13.26 -8 -2 0 171.85 13.30 8 -2 0 184.46 13.44 8 -3 0 21.81 3.02 -8 -3 0 24.31 3.03 8 3 0 25.63 2.93 8 4 0 59.81 5.02 -8 -4 0 52.78 4.96 8 5 0 0.76 1.19 -8 -5 0 1.04 1.57 -9 0 0 0.64 1.47 9 0 0 1.17 1.57 -9 -1 0 79.02 6.44 9 -1 0 71.63 6.49 9 1 0 73.79 6.33 -9 1 0 73.79 6.62 -9 -2 0 78.94 6.90 9 -2 0 81.01 7.01 9 2 0 90.21 6.95 -9 2 0 74.72 6.97 -9 3 0 13.76 3.41 9 3 0 11.58 2.08 9 -3 0 13.33 2.62 -9 -3 0 12.00 2.28 9 4 0 143.17 10.67 -9 -4 0 138.49 10.79 9 -4 0 139.23 11.10 -9 -5 0 174.75 13.19 9 5 0 175.43 13.00 -9 -6 0 14.20 2.72 -10 0 0 2.78 2.02 10 0 0 3.94 2.07 -10 1 0 15.66 3.04 -10 -1 0 12.48 2.33 10 1 0 13.16 2.44 10 -1 0 19.47 3.15 -10 -2 0 13.70 2.56 -10 2 0 8.32 2.19 10 2 0 17.60 2.93 10 -2 0 12.70 2.58 -10 -3 0 167.66 12.04 -10 3 0 170.94 12.39 10 -3 0 155.96 12.18 10 3 0 130.71 11.61 10 -4 0 0.88 2.27 -10 -4 0 -0.61 1.57 10 4 0 1.55 1.44 10 -5 0 1.28 2.43 10 5 0 3.13 1.93 -10 -5 0 5.63 2.16 -10 -6 0 -0.29 1.55 10 6 0 0.24 1.87 11 0 0 3.00 1.84 -11 0 0 2.24 1.90 11 -1 0 0.42 1.83 -11 1 0 0.30 2.01 -11 -1 0 0.39 1.75 11 1 0 1.35 1.66 11 -2 0 13.80 3.01 11 2 0 28.67 3.52 -11 -2 0 18.95 3.10 -11 2 0 23.91 3.66 11 3 0 2.60 1.90 11 -3 0 3.94 2.20 -11 3 0 4.38 2.44 -11 -3 0 1.01 2.45 11 -4 0 8.32 2.59 -11 -4 0 8.40 2.42 11 4 0 8.75 2.26 -11 -5 0 87.01 7.72 11 5 0 88.57 7.52 -11 -6 0 46.11 5.16 11 6 0 42.54 4.78 -11 -7 0 125.36 10.39 12 0 0 2.44 2.22 -12 0 0 4.57 2.50 -12 1 0 17.29 3.58 12 1 0 16.77 3.05 -12 -1 0 12.38 2.99 12 -1 0 8.54 2.71 -12 -2 0 25.14 3.64 -12 2 0 28.99 4.06 12 -2 0 28.12 3.97 12 2 0 26.93 3.84 12 -3 0 7.04 2.75 12 3 0 3.19 1.90 -12 3 0 5.64 2.36 -12 -3 0 8.42 2.73 -12 -4 0 30.03 4.25 12 4 0 23.71 3.41 12 -4 0 30.65 4.46 12 5 0 -1.04 2.36 12 -5 0 -0.76 2.83 -12 -5 0 2.23 2.48 -12 -6 0 89.73 8.30 12 6 0 89.13 7.90 -12 -7 0 14.87 3.46 13 0 0 1.39 2.74 -13 0 0 0.01 2.21 13 1 0 6.22 2.44 -13 1 0 7.39 3.07 13 -1 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19 9 7 -3.9984 4.8806 20 0 0 -1.7891 0.0000 20 0 1 -0.0000 -7.6172 20 0 2 -0.3762 0.0000 20 0 3 0.0000 3.9827 20 0 4 4.0988 -0.0000 20 0 5 -0.0000 -2.8171 20 0 6 0.6027 0.0000 20 0 7 0.0000 4.2593 20 0 8 2.9020 0.0000 20 0 9 0.0000 0.4601 20 0 10 -0.5308 0.0000 20 0 11 0.0000 5.3145 20 0 12 -0.4345 0.0000 20 0 13 -0.0000 -4.7044 20 0 14 6.3905 -0.0000 20 1 0 0.6031 -0.0000 20 1 1 0.3958 -3.7088 20 1 2 -4.7873 2.5112 20 1 3 -1.8587 3.3285 20 1 4 -0.6786 4.9008 20 1 5 8.0623 0.0524 20 1 6 2.5470 -5.2483 20 1 7 1.8856 0.3212 20 1 8 -2.4407 -1.6981 20 1 9 1.0486 0.7372 20 1 10 3.3384 -5.4008 20 1 11 -2.1883 -4.3677 20 1 12 -0.4646 0.0477 20 1 13 -0.3801 0.2740 20 1 14 7.5409 4.2340 20 2 0 -3.5358 -0.0000 20 2 1 1.0124 1.1920 20 2 2 0.1585 3.3801 20 2 3 4.1465 -6.9676 20 2 4 0.0541 0.3848 20 2 5 0.4973 -1.0562 20 2 6 -3.8701 3.4836 20 2 7 -3.7270 2.7613 20 2 8 3.5313 -1.9731 20 2 9 -1.5482 4.0591 20 2 10 -1.0232 4.2052 20 2 11 -2.5470 -0.2856 20 2 12 -4.5751 -9.8139 20 2 13 4.9079 2.6326 20 3 0 -4.5583 -0.0000 20 3 1 -0.5114 -3.3647 20 3 2 -4.9960 -4.7708 20 3 3 -1.3079 -1.7055 20 3 4 -6.5734 5.4630 20 3 5 0.9937 -3.4663 20 3 6 0.1393 -5.1565 20 3 7 3.7205 -3.8348 20 3 8 3.9580 1.3436 20 3 9 -0.0005 -4.5433 20 3 10 3.0291 -2.0434 20 3 11 9.0974 -1.1896 20 3 12 -4.0949 3.3548 20 3 13 2.8629 3.6075 20 4 0 3.5185 -0.0000 20 4 1 -2.3930 0.0740 20 4 2 9.5800 -3.7920 20 4 3 -4.9601 5.6653 20 4 4 -1.6837 -0.2645 20 4 5 2.9314 5.5766 20 4 6 0.0755 -4.5609 20 4 7 2.3005 2.3438 20 4 8 -1.7515 2.3235 20 4 9 1.6011 -0.8610 20 4 10 -2.4746 0.1756 20 4 11 -1.6648 -6.1058 20 4 12 0.7549 3.6267 20 5 0 -3.8279 -0.0000 20 5 1 -0.4180 -1.5701 20 5 2 4.5559 -2.8747 20 5 3 7.1023 1.1254 20 5 4 1.3477 -1.1454 20 5 5 6.6521 -1.9811 20 5 6 0.9759 -0.9902 20 5 7 -1.7050 -2.5802 20 5 8 -3.0696 -0.7115 20 5 9 -1.3567 2.9557 20 5 10 -3.9727 -0.8421 20 6 0 4.6061 -0.0000 20 6 1 4.8501 3.8947 20 6 2 -5.6550 -4.5019 20 6 3 5.5770 -6.9096 20 6 4 -0.1869 2.6282 20 6 5 -2.9903 -0.5199 20 6 6 3.1110 -0.4277 20 6 7 -2.9446 -5.4541 20 6 8 -1.6855 1.6435 20 7 0 9.5458 -0.0000 20 7 1 -3.1027 -2.9356 20 7 2 1.9334 6.5719 20 7 3 -1.9557 1.3655 20 7 4 -7.3167 4.4016 20 7 5 -4.3177 2.2637 21 0 1 5.7436 -0.0000 21 0 2 -0.0000 -4.0522 21 0 3 -2.3660 -0.0000 21 0 4 -0.0000 -6.3960 21 0 5 -1.8030 -0.0000 21 0 6 0.0000 3.8397 21 0 7 -2.2558 0.0000 21 1 0 -0.4922 -0.0000 21 1 1 2.1083 4.5415 21 1 2 2.7341 2.7778 21 1 3 2.9896 -1.0113 21 1 4 4.9768 1.0491 21 1 5 2.9814 -1.6344 21 1 6 -1.1665 -1.7255 21 1 7 2.3217 -4.4478 21 2 0 -1.2718 -0.0000 21 2 1 7.0060 -0.2106 21 2 2 -1.9159 -0.9653 21 2 3 5.4792 -0.0010 21 2 4 2.2264 -0.6414 21 2 5 4.8889 0.2143 21 2 6 0.5052 0.0986 21 3 0 1.5051 -0.0000 21 3 1 -2.3608 -0.0950 21 3 2 0.7563 -9.0753 21 3 3 -0.9889 -3.2306 21 3 4 -3.9785 -1.0157 0 0 0 0.0 0.0 ; _shelx_fab_checksum 32518 _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 0.66147(7) 0.33853(7) 0.5000 0.0298(5) Uani 1 2 d S T P . . Al2 Al 0.62401(7) 0.39911(7) 0.41739(3) 0.0308(3) Uani 1 1 d . . . . . Al3 Al 0.5000 0.5000 0.38300(3) 0.0301(4) Uani 1 2 d S T P . . O2 O 0.56581(13) 0.47606(13) 0.41781(5) 0.0300(7) Uani 1 1 d . . . . . H2 H 0.5700 0.5059 0.4376 0.036 Uiso 1 1 calc R . . . . O3 O 0.65199(15) 0.41835(16) 0.36860(6) 0.0481(9) Uani 1 1 d . . . . . O1 O 0.60159(13) 0.37267(13) 0.46467(4) 0.0312(7) Uani 1 1 d . . . . . H1 H 0.5551 0.3771 0.4713 0.037 Uiso 1 1 calc R . . . . O4 O 0.56402(16) 0.47903(17) 0.34441(6) 0.0438(9) Uani 1 1 d . . . . . C1 C 0.6212(3) 0.4510(3) 0.34224(9) 0.0421(14) Uani 1 1 d . . . . . C26 C 0.8069(4) 0.6425(3) 0.14508(11) 0.082(2) Uani 1 1 d . . . . . H26 H 0.8097 0.6449 0.1703 0.18(3) Uiso 1 1 calc R . . . . C23 C 0.8043(3) 0.6359(3) 0.07027(11) 0.079(2) Uani 1 1 d . . . . . H23 H 0.8044 0.6338 0.0450 0.078(14) Uiso 1 1 calc R . . . . C20 C 0.9920(3) 0.1515(2) 0.11471(9) 0.0335(12) Uani 1 1 d . . . . . C25 C 0.8084(3) 0.7024(3) 0.12580(10) 0.080(2) Uani 1 1 d . . . . . H25 H 0.8117 0.7449 0.1378 0.029(11) Uiso 1 1 calc R . . . . C22 C 0.8038(4) 0.5755(3) 0.09010(13) 0.104(3) Uani 1 1 d . . . . . H22 H 0.8050 0.5328 0.0782 0.12(2) Uiso 1 1 calc R . . . . C24 C 0.8048(3) 0.7005(2) 0.08767(9) 0.0445(13) Uani 1 1 d . . . . . C27 C 0.8099(2) 0.7672(2) 0.06760(9) 0.0406(12) Uani 1 1 d . . . . . C17 C 0.9535(3) 0.2139(3) 0.12637(10) 0.0461(13) Uani 1 1 d . . . . . C7 C 0.6328(3) 0.4877(3) 0.27832(9) 0.0657(16) Uani 1 1 d . . . . . H7 H 0.5926 0.5142 0.2809 0.079 Uiso 1 1 calc R . . . . C21 C 0.8015(4) 0.5779(3) 0.12899(11) 0.083(2) Uani 1 1 d . . . . . C5 C 0.7287(3) 0.4502(3) 0.24058(11) 0.082(2) Uani 1 1 d . . . . . C16 C 0.8891(3) 0.2063(3) 0.14401(11) 0.0617(16) Uani 1 1 d . . . . . H16 H 0.8716 0.1622 0.1488 0.074 Uiso 1 1 calc R . . . . C8 C 0.7678(4) 0.4496(3) 0.20536(11) 0.102(3) Uani 1 1 d . . . . . C2 C 0.6580(3) 0.4505(2) 0.30765(9) 0.0486(14) Uani 1 1 d . . . . . C18 C 0.9783(3) 0.2803(3) 0.12140(12) 0.080(2) Uani 1 1 d . . . . . H18 H 1.0224 0.2869 0.1115 0.096 Uiso 1 1 calc R . . . . C3 C 0.7195(3) 0.4140(3) 0.30290(10) 0.0753(19) Uani 1 1 d . . . . . H3 H 0.7375 0.3893 0.3225 0.090 Uiso 1 1 calc R . . . . C4 C 0.7555(3) 0.4128(3) 0.27005(11) 0.083(2) Uani 1 1 d . . . . . H4 H 0.7965 0.3876 0.2678 0.053(15) Uiso 1 1 calc R . . . . C14 C 0.8798(4) 0.3317(3) 0.14882(13) 0.081(2) Uani 1 1 d . . . . . C6 C 0.6664(3) 0.4859(3) 0.24528(11) 0.0784(19) Uani 1 1 d . . . . . H6 H 0.6470 0.5091 0.2256 0.14(2) Uiso 1 1 calc R . . . . C13 C 0.7680(3) 0.5124(3) 0.18326(10) 0.089(2) Uani 1 1 d . . . . . H13 H 0.7450 0.5523 0.1910 0.14(3) Uiso 1 1 calc R . . . . C19 C 0.9386(3) 0.3376(3) 0.13086(14) 0.091(2) Uani 1 1 d . . . . . H19 H 0.9540 0.3817 0.1243 0.109 Uiso 1 1 calc R . . . . C10 C 0.8403(3) 0.3919(3) 0.16002(12) 0.085(2) Uani 1 1 d . . . . . C15 C 0.8516(4) 0.2649(3) 0.15429(13) 0.082(2) Uani 1 1 d . . . . . H15 H 0.8078 0.2600 0.1648 1.6(4) Uiso 1 1 calc R . . . . C12 C 0.8030(4) 0.5115(3) 0.15055(11) 0.088(2) Uani 1 1 d . . . . . C11 C 0.8394(4) 0.4523(3) 0.13887(12) 0.110(3) Uani 1 1 d . . . . . H11 H 0.8631 0.4533 0.1168 0.132 Uiso 1 1 calc R . . . . C9 C 0.8043(3) 0.3925(3) 0.19366(11) 0.097(2) Uani 1 1 d . . . . . H9 H 0.8055 0.3530 0.2082 0.117 Uiso 1 1 calc R . . . . O8 O 0.81584(15) 0.82193(14) 0.08636(6) 0.0410(8) Uani 1 1 d . . . . . O10 O 0.73215(14) 0.39895(16) 0.48405(6) 0.0431(8) Uani 1 1 d . . . . . O5 O 1.05330(16) 0.16062(15) 0.10116(6) 0.0393(8) Uani 1 1 d . . . . . O6 O 0.96532(17) 0.09261(15) 0.11982(7) 0.0485(10) Uani 1 1 d . . . . . O9 O 0.70500(14) 0.45085(15) 0.43182(6) 0.0411(8) Uani 1 1 d . . . . . O7 O 0.80556(15) 0.76616(14) 0.03261(5) 0.0401(8) Uani 1 1 d . . . . . C28 C 0.7472(2) 0.4351(3) 0.45659(11) 0.0451(14) Uani 1 1 d . . . . . C6G C 0.8476(2) 0.4851(3) 0.42275(11) 0.0660(17) Uani 1 1 d . . . . . H6G H 0.8193 0.4938 0.4027 0.079 Uiso 1 1 calc R . . . . C1G C 0.8215(2) 0.4558(3) 0.45340(11) 0.0592(16) Uani 1 1 d . . . . . C5G C 0.9200(2) 0.5020(4) 0.42225(12) 0.091(2) Uani 1 1 d . . . . . H5G H 0.9380 0.5204 0.4008 0.109 Uiso 1 1 calc R . . . . C2G C 0.8649(3) 0.4444(5) 0.48296(13) 0.133(4) Uani 1 1 d . . . . . H2G H 0.8476 0.4227 0.5037 0.159 Uiso 1 1 calc R . . . . C4G C 0.9632(2) 0.4937(5) 0.44964(12) 0.097(2) Uani 1 1 d . . . . . C3G C 0.9338(3) 0.4653(5) 0.48175(14) 0.138(4) Uani 1 1 d . . . . . H3G H 0.9614 0.4606 0.5024 0.166 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 0.0326(7) 0.0326(7) 0.0241(7) -0.0019(6) -0.0019(6) -0.0053(13) Al2 0.0320(8) 0.0338(8) 0.0265(5) 0.0022(6) -0.0001(6) 0.0004(10) Al3 0.0338(11) 0.0322(11) 0.0243(7) 0.000 0.000 0.0059(14) O2 0.0369(16) 0.0327(16) 0.0204(10) -0.0017(12) -0.0053(12) 0.0077(19) O3 0.049(2) 0.059(2) 0.0366(13) 0.0103(15) 0.0098(15) 0.011(2) O1 0.0283(16) 0.0365(17) 0.0287(11) -0.0020(12) -0.0044(12) 0.006(2) O4 0.0421(19) 0.063(3) 0.0263(12) -0.0045(15) 0.0008(14) 0.006(3) C1 0.049(3) 0.052(4) 0.025(2) -0.002(2) 0.009(2) -0.002(4) C26 0.166(7) 0.045(3) 0.036(2) 0.003(3) 0.021(3) 0.024(5) C23 0.145(6) 0.056(3) 0.036(2) 0.002(3) 0.025(3) -0.007(5) C20 0.051(4) 0.021(3) 0.0282(19) -0.006(2) 0.004(2) 0.011(4) C25 0.160(6) 0.040(3) 0.039(2) 0.000(3) 0.002(3) 0.008(5) C22 0.210(9) 0.028(3) 0.074(3) 0.007(3) 0.056(4) -0.001(5) C24 0.070(4) 0.028(3) 0.035(2) 0.007(2) 0.008(2) -0.001(4) C27 0.041(3) 0.051(3) 0.030(2) 0.006(2) 0.000(2) -0.004(4) C17 0.056(4) 0.036(3) 0.046(2) -0.003(2) 0.018(2) 0.004(4) C7 0.070(4) 0.077(4) 0.050(2) 0.016(3) 0.029(3) 0.014(4) C21 0.135(6) 0.068(4) 0.047(2) 0.022(3) 0.036(3) 0.047(5) C5 0.132(6) 0.053(3) 0.060(3) 0.031(3) 0.067(4) 0.062(5) C16 0.058(4) 0.043(3) 0.084(3) -0.002(3) 0.031(3) 0.008(4) C8 0.195(8) 0.056(4) 0.054(3) 0.025(3) 0.075(4) 0.025(5) C2 0.064(4) 0.049(3) 0.032(2) 0.010(2) 0.015(2) 0.019(4) C18 0.108(6) 0.044(3) 0.089(3) 0.006(3) 0.063(4) -0.012(5) C3 0.097(4) 0.082(4) 0.047(2) 0.036(3) 0.031(3) 0.056(5) C4 0.086(5) 0.092(4) 0.071(3) 0.029(3) 0.047(3) 0.060(5) C14 0.142(7) 0.031(3) 0.071(3) 0.018(3) 0.071(4) 0.034(5) C6 0.108(5) 0.083(4) 0.044(3) 0.028(3) 0.031(3) 0.034(5) C13 0.161(6) 0.051(3) 0.055(3) 0.019(3) 0.050(4) 0.059(5) C19 0.141(6) 0.022(3) 0.110(4) 0.001(3) 0.072(4) 0.005(5) C10 0.137(6) 0.045(3) 0.074(3) 0.023(3) 0.064(4) 0.049(5) C15 0.099(5) 0.060(4) 0.086(3) 0.012(3) 0.063(4) 0.029(5) C12 0.149(6) 0.053(4) 0.063(3) 0.025(3) 0.063(4) 0.018(5) C11 0.206(8) 0.046(3) 0.079(3) 0.033(3) 0.099(4) 0.050(5) C9 0.182(7) 0.044(3) 0.066(3) 0.032(3) 0.090(4) 0.067(5) O8 0.049(2) 0.0398(18) 0.0337(12) -0.0081(14) 0.0107(15) -0.017(2) O10 0.0319(18) 0.058(2) 0.0389(14) 0.0023(15) -0.0016(14) -0.006(2) O5 0.050(2) 0.0252(18) 0.0426(14) -0.0041(14) 0.0167(15) -0.006(2) O6 0.055(2) 0.0326(19) 0.0580(16) -0.0103(16) 0.0136(17) 0.007(3) O9 0.0282(17) 0.051(2) 0.0445(14) 0.0116(16) -0.0081(14) -0.011(2) O7 0.0530(19) 0.0411(18) 0.0261(12) 0.0021(13) -0.0014(13) -0.004(2) C28 0.046(3) 0.053(4) 0.036(2) -0.001(2) 0.006(3) -0.005(4) C6G 0.030(3) 0.103(5) 0.064(3) 0.015(3) -0.003(3) -0.003(4) C1G 0.034(3) 0.093(5) 0.050(2) 0.009(3) -0.003(2) -0.021(4) C5G 0.041(3) 0.165(7) 0.067(3) 0.018(4) 0.013(3) -0.034(5) C2G 0.036(3) 0.280(11) 0.083(3) 0.087(5) -0.024(3) -0.066(6) C4G 0.045(3) 0.182(7) 0.066(3) 0.016(5) -0.011(3) -0.056(6) C3G 0.040(4) 0.286(12) 0.088(4) 0.048(5) -0.037(3) -0.057(6) 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 92.98(16) . 8_666 O1 Al1 O10 90.63(11) 8_666 8_666 O1 Al1 O10 95.23(11) 8_666 . O1 Al1 O10 95.23(11) . 8_666 O1 Al1 O10 90.64(11) . . O1 Al1 O7 172.56(10) 8_666 6_645 O1 Al1 O7 91.32(10) 8_666 2_645 O1 Al1 O7 172.57(11) . 2_645 O1 Al1 O7 91.32(10) . 6_645 O10 Al1 O10 171.49(19) 8_666 . O10 Al1 O7 82.93(11) 8_666 6_645 O10 Al1 O7 82.93(11) . 2_645 O10 Al1 O7 90.78(12) 8_666 2_645 O10 Al1 O7 90.79(12) . 6_645 O7 Al1 O7 85.07(16) 6_645 2_645 O2 Al2 O3 91.33(12) . . O2 Al2 O1 94.03(11) . . O2 Al2 O8 176.20(11) . 6_645 O2 Al2 O5 93.06(13) . 5_455 O2 Al2 O9 94.21(12) . . O3 Al2 O9 86.06(12) . . O1 Al2 O3 174.61(14) . . O1 Al2 O8 89.74(11) . 6_645 O1 Al2 O5 90.29(11) . 5_455 O1 Al2 O9 94.05(11) . . O8 Al2 O3 84.90(12) 6_645 . O8 Al2 O5 86.39(13) 6_645 5_455 O8 Al2 O9 86.03(13) 6_645 . O5 Al2 O3 88.92(12) 5_455 . O5 Al2 O9 171.25(13) 5_455 . O2 Al3 O2 92.85(14) 3_665 . O2 Al3 O4 175.74(12) 3_665 . O2 Al3 O4 91.22(10) 3_665 3_665 O2 Al3 O4 175.74(12) . 3_665 O2 Al3 O4 91.22(10) . . O2 Al3 O6 91.76(12) . 6_655 O2 Al3 O6 91.76(12) 3_665 5_455 O2 Al3 O6 92.55(12) 3_665 6_655 O2 Al3 O6 92.55(12) . 5_455 O4 Al3 O4 84.73(17) . 3_665 O6 Al3 O4 89.30(13) 6_655 3_665 O6 Al3 O4 89.30(13) 5_455 . O6 Al3 O4 86.08(14) 5_455 3_665 O6 Al3 O4 86.08(14) 6_655 . O6 Al3 O6 173.75(18) 5_455 6_655 Al2 O2 Al3 127.04(12) . . C1 O3 Al2 131.9(3) . . Al1 O1 Al2 127.37(15) . . C1 O4 Al3 135.6(3) . . O3 C1 C2 115.3(4) . . O4 C1 O3 124.9(4) . . O4 C1 C2 119.7(4) . . C25 C26 C21 122.9(4) . . C22 C23 C24 120.6(4) . . O5 C20 C17 117.4(4) . . O6 C20 C17 119.0(4) . . O6 C20 O5 123.5(4) . . C26 C25 C24 120.0(4) . . C23 C22 C21 120.3(5) . . C23 C24 C25 118.8(4) . . C23 C24 C27 122.8(3) . . C25 C24 C27 118.1(4) . . O8 C27 C24 117.0(3) . . O8 C27 O7 124.4(4) . . O7 C27 C24 118.6(4) . . C16 C17 C20 119.6(5) . . C18 C17 C20 122.9(5) . . C18 C17 C16 117.5(5) . . C6 C7 C2 120.7(5) . . C26 C21 C22 117.1(4) . . C26 C21 C12 122.4(4) . . C22 C21 C12 120.0(5) . . C4 C5 C8 118.9(5) . . C6 C5 C8 122.9(5) . . C6 C5 C4 118.3(4) . . C15 C16 C17 120.0(5) . . C13 C8 C5 118.6(5) . . C9 C8 C5 122.2(4) . . C9 C8 C13 119.1(4) . . C7 C2 C1 120.5(5) . . C7 C2 C3 117.6(4) . . C3 C2 C1 121.9(4) . . C17 C18 C19 120.9(5) . . C2 C3 C4 122.8(5) . . C3 C4 C5 118.8(5) . . C19 C14 C10 121.7(5) . . C19 C14 C15 118.8(6) . . C15 C14 C10 119.2(6) . . C7 C6 C5 121.8(5) . . C12 C13 C8 118.6(5) . . C14 C19 C18 122.2(5) . . C11 C10 C14 120.9(4) . . C11 C10 C9 118.2(5) . . C9 C10 C14 120.8(4) . . C16 C15 C14 120.0(5) . . C13 C12 C21 116.2(5) . . C13 C12 C11 121.4(4) . . C11 C12 C21 122.4(4) . . C10 C11 C12 120.7(4) . . C8 C9 C10 122.0(4) . . C27 O8 Al2 132.1(3) . 6_655 C28 O10 Al1 139.1(3) . . C20 O5 Al2 135.0(3) . 5 C20 O6 Al3 133.7(3) . 5 C28 O9 Al2 126.7(3) . . C27 O7 Al1 125.7(3) . 4_564 O10 C28 C1G 115.5(4) . . O9 C28 O10 124.5(4) . . O9 C28 C1G 119.8(4) . . C1G C6G C5G 117.7(5) . . C6G C1G C28 122.1(4) . . C6G C1G C2G 119.6(4) . . C2G C1G C28 118.2(4) . . C4G C5G C6G 125.2(5) . . C3G C2G C1G 120.3(5) . . C5G C4G C4G 127.0(4) . 3_765 C5G C4G C3G 115.7(4) . . C3G C4G C4G 117.2(4) . 3_765 C2G C3G C4G 121.2(5) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.855(2) . Al1 O1 1.855(2) 8_666 Al1 O10 1.881(3) 8_666 Al1 O10 1.881(3) . Al1 O7 1.943(3) 6_645 Al1 O7 1.943(3) 2_645 Al2 O2 1.854(3) . Al2 O3 1.909(2) . Al2 O1 1.862(2) . Al2 O8 1.885(3) 6_645 Al2 O5 1.905(3) 5_455 Al2 O9 1.922(3) . Al3 O2 1.857(2) 3_665 Al3 O2 1.857(2) . Al3 O4 1.921(3) 3_665 Al3 O4 1.921(3) . Al3 O6 1.903(3) 5_455 Al3 O6 1.903(3) 6_655 O3 C1 1.298(5) . O4 C1 1.226(5) . C1 C2 1.456(5) . C26 C25 1.353(6) . C26 C21 1.378(6) . C23 C22 1.370(6) . C23 C24 1.397(5) . C20 C17 1.472(6) . C20 O5 1.291(5) . C20 O6 1.257(5) . C25 C24 1.405(5) . C22 C21 1.432(6) . C24 C27 1.483(5) . C27 O8 1.262(4) . C27 O7 1.290(4) . C17 C16 1.405(6) . C17 C18 1.376(6) . C7 C2 1.382(5) . C7 C6 1.377(5) . C21 C12 1.502(6) . C5 C8 1.497(6) . C5 C4 1.398(6) . C5 C6 1.390(6) . C16 C15 1.390(7) . C8 C13 1.455(6) . C8 C9 1.373(6) . C2 C3 1.385(6) . C18 C19 1.384(7) . C3 C4 1.392(5) . C14 C19 1.314(7) . C14 C10 1.443(7) . C14 C15 1.407(7) . C13 C12 1.379(6) . C10 C11 1.398(6) . C10 C9 1.418(6) . C12 C11 1.403(6) . O8 Al2 1.885(3) 6_655 O10 C28 1.259(4) . O5 Al2 1.905(3) 5 O6 Al3 1.903(3) 5 O9 C28 1.256(4) . O7 Al1 1.943(3) 4_564 C28 C1G 1.487(6) . C6G C1G 1.356(6) . C6G C5G 1.429(6) . C1G C2G 1.387(6) . C5G C4G 1.315(6) . C2G C3G 1.385(7) . C4G C4G 1.435(9) 3_765 C4G C3G 1.418(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 -0.926 -0.085 -0.956 9104.1 8611.6