#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519534.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_4519534 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_1.67 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 19.156(2) _cell_length_b 19.156(2) _cell_length_c 36.710(2) _cell_measurement_reflns_used 5531 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 15.94 _cell_measurement_theta_min 2.26 _cell_volume 13471(2) _computing_cell_refinement 'SAINT V8.34A Bruker-AXS, Madison WI' _computing_data_collection 'Bruker APEX2 Bruker-AXS, Madison WI' _computing_data_reduction 'SAINT V8.34A Bruker-AXS, Madison WI' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.614 _diffrn_measured_fraction_theta_max 0.767 _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 0.0654 _diffrn_reflns_av_unetI/netI 0.0695 _diffrn_reflns_Laue_measured_fraction_full 0.614 _diffrn_reflns_Laue_measured_fraction_max 0.767 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 22317 _diffrn_reflns_point_group_measured_fraction_full 0.592 _diffrn_reflns_point_group_measured_fraction_max 0.746 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 15.979 _diffrn_reflns_theta_min 0.837 _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 0.6128 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0857 before and 0.0637 after correction. The Ratio of minimum to maximum transmission is 0.8237. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.635 _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 0.115 _refine_diff_density_min -0.136 _refine_diff_density_rms 0.020 _refine_ls_abs_structure_details ; Flack x determined using 2002 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.8(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 416 _refine_ls_number_reflns 7218 _refine_ls_number_restraints 36 _refine_ls_restrained_S_all 1.007 _refine_ls_R_factor_all 0.0519 _refine_ls_R_factor_gt 0.0356 _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^)+(0.0370P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0855 _refine_ls_wR_factor_ref 0.0907 _reflns_Friedel_coverage 0.713 _reflns_Friedel_fraction_full 0.563 _reflns_Friedel_fraction_max 0.718 _reflns_number_gt 5599 _reflns_number_total 7218 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_BPDC_1.67GPa _cod_original_cell_volume 13471(3) _cod_database_code 4519534 _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 0.6128 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 1.67 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 C4G, C5G, C3G, C2G, C1G, C6G 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 P4_25kev_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 19.1557 19.1557 36.7103 90 90 90 ZERR 8 0.0021 0.0021 0.0021 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 C4G C5G C3G C2G C1G C6G L.S. 14 PLAN 20 TEMP 23 BOND acta ABIN fmap 2 REM REM REM WGHT 0.037000 FVAR 0.11631 AL1 4 0.664190 0.335810 0.500000 10.50000 0.02948 0.02948 = 0.02214 -0.00230 -0.00230 -0.00429 AL2 4 0.620556 0.391557 0.416943 11.00000 0.03168 0.03176 = 0.02346 0.00210 -0.00047 0.00357 AL3 4 0.500000 0.500000 0.384900 10.50000 0.02701 0.03152 = 0.02172 0.00000 0.00000 -0.00048 O2 3 0.566905 0.472950 0.417669 11.00000 0.02438 0.03029 = 0.02358 -0.00397 -0.00114 0.01379 AFIX 43 H2 2 0.575116 0.503360 0.436947 11.00000 -1.20000 AFIX 0 O3 3 0.646403 0.405726 0.366962 11.00000 0.05162 0.05270 = 0.03143 0.00536 0.01355 0.01006 O1 3 0.602694 0.366907 0.464698 11.00000 0.02294 0.03317 = 0.02758 0.00282 -0.00668 0.00113 AFIX 43 H1 2 0.556358 0.370652 0.472002 11.00000 -1.20000 AFIX 0 O4 3 0.559575 0.475881 0.345369 11.00000 0.04278 0.07103 = 0.02578 0.00870 0.00929 0.03487 C1 1 0.615971 0.444176 0.341943 11.00000 0.03861 0.06005 = 0.01974 0.00451 -0.00168 0.00124 C26 1 0.780081 0.630123 0.141746 11.00000 0.14455 0.03463 = 0.02760 0.01201 0.01582 0.02068 AFIX 43 H26 2 0.779149 0.629594 0.167074 11.00000 -1.20000 AFIX 0 C23 1 0.776821 0.631953 0.067926 11.00000 0.08162 0.04096 = 0.04127 0.00365 -0.00192 -0.01684 AFIX 43 H23 2 0.774322 0.631842 0.042626 11.00000 -1.20000 AFIX 0 C20 1 0.982515 0.152673 0.111693 11.00000 0.03284 0.01516 = 0.03313 -0.00024 0.01374 -0.00203 C25 1 0.790720 0.694057 0.123862 11.00000 0.11958 0.03621 = 0.03067 0.01013 -0.00022 -0.00072 AFIX 43 H25 2 0.798582 0.735098 0.136759 11.00000 -1.20000 AFIX 0 C22 1 0.768388 0.571832 0.085984 11.00000 0.12347 0.03615 = 0.05392 0.01231 0.01248 -0.01733 AFIX 43 H22 2 0.760517 0.530984 0.072923 11.00000 -1.20000 AFIX 0 C24 1 0.788948 0.693206 0.085575 11.00000 0.06178 0.03308 = 0.02943 -0.00236 0.00245 -0.00365 C27 1 0.806526 0.763067 0.067420 11.00000 0.03414 0.04349 = 0.03204 0.01187 0.00226 -0.00325 C17 1 0.939435 0.208639 0.122487 11.00000 0.05304 0.02815 = 0.03635 0.00256 0.01055 0.00387 C7 1 0.621105 0.475592 0.276924 11.00000 0.06012 0.09900 = 0.03739 0.02544 0.00748 0.04256 AFIX 43 H7 2 0.580936 0.501577 0.281235 11.00000 -1.20000 AFIX 0 C21 1 0.771096 0.569020 0.123554 11.00000 0.09454 0.03632 = 0.03654 0.00619 0.03061 0.01032 C5 1 0.705909 0.437321 0.235653 11.00000 0.08392 0.05157 = 0.03003 0.01852 0.01968 -0.00365 C16 1 0.873534 0.199773 0.139366 11.00000 0.09190 0.02505 = 0.07058 0.00175 0.01554 0.00304 AFIX 43 H16 2 0.856818 0.154874 0.143463 11.00000 -1.20000 AFIX 0 C8 1 0.736441 0.437853 0.198714 11.00000 0.06964 0.04042 = 0.04528 0.01629 0.02322 0.02811 C2 1 0.647486 0.436002 0.305344 11.00000 0.04033 0.04288 = 0.03585 0.00295 0.01968 -0.00062 C18 1 0.959738 0.280022 0.114576 11.00000 0.05720 0.06076 = 0.07228 -0.00275 0.04048 0.01006 AFIX 43 H18 2 1.000970 0.288416 0.101938 11.00000 -1.20000 AFIX 0 C3 1 0.702040 0.395554 0.298104 11.00000 0.06548 0.07719 = 0.03610 0.02459 0.02013 0.02648 AFIX 43 H3 2 0.719855 0.366450 0.316125 11.00000 -1.20000 AFIX 0 C4 1 0.732722 0.396379 0.263800 11.00000 0.08909 0.06135 = 0.04997 0.00594 0.02511 0.05963 AFIX 43 H4 2 0.771991 0.369039 0.259513 11.00000 -1.20000 AFIX 0 C14 1 0.851348 0.323139 0.141326 11.00000 0.10248 0.02895 = 0.04946 0.00038 0.04745 -0.00312 C6 1 0.648266 0.478786 0.245204 11.00000 0.08795 0.06922 = 0.05164 0.03510 0.03416 0.05472 AFIX 43 H6 2 0.629488 0.509207 0.228063 11.00000 -1.20000 AFIX 0 C13 1 0.741154 0.499854 0.177448 11.00000 0.12260 0.04350 = 0.04002 0.00545 0.02119 0.03210 AFIX 43 H13 2 0.721680 0.540595 0.186753 11.00000 -1.20000 AFIX 0 C19 1 0.921058 0.332936 0.124906 11.00000 0.05272 0.00863 = 0.10315 0.00024 0.04036 0.00634 AFIX 43 H19 2 0.938049 0.378023 0.121797 11.00000 -1.20000 AFIX 0 C10 1 0.811511 0.382973 0.153000 11.00000 0.08679 0.03205 = 0.05343 0.01313 0.05615 0.00738 C15 1 0.835005 0.254189 0.149491 11.00000 0.09370 0.04820 = 0.07256 0.00843 0.03757 0.03641 AFIX 43 H15 2 0.794665 0.245577 0.162851 11.00000 -1.20000 AFIX 0 C12 1 0.772159 0.502654 0.144730 11.00000 0.09091 0.03942 = 0.05068 0.02011 0.02259 0.01958 C11 1 0.807283 0.444494 0.131694 11.00000 0.06929 0.06243 = 0.03742 0.01685 0.03186 0.01540 AFIX 43 H11 2 0.828179 0.445880 0.108839 11.00000 -1.20000 AFIX 0 C9 1 0.775580 0.382146 0.187485 11.00000 0.09667 0.03049 = 0.03523 0.01580 0.03461 0.01031 AFIX 43 H9 2 0.779068 0.343023 0.202376 11.00000 -1.20000 AFIX 0 O8 3 0.822761 0.811916 0.087264 11.00000 0.05981 0.02561 = 0.03156 -0.00737 0.00732 -0.01011 O10 3 0.733661 0.396485 0.482723 11.00000 0.02905 0.05368 = 0.03012 -0.00095 0.00290 -0.00677 O5 3 1.046411 0.165637 0.098853 11.00000 0.04498 0.02107 = 0.03987 -0.00172 0.01268 -0.01068 O6 3 0.960309 0.092316 0.117303 11.00000 0.03955 0.04586 = 0.04620 -0.00906 0.00115 0.01286 O9 3 0.705401 0.439905 0.428600 11.00000 0.03565 0.04426 = 0.04008 0.01595 -0.00442 -0.00071 O7 3 0.802190 0.763545 0.032488 11.00000 0.05197 0.04622 = 0.02344 0.00901 -0.00968 -0.01300 C28 1 0.749753 0.428469 0.454257 11.00000 0.02372 0.03750 = 0.03740 -0.00344 0.00035 0.00595 C6G 1 0.848151 0.482532 0.420524 11.00000 0.03756 0.10540 = 0.06106 0.01871 -0.00370 -0.01366 AFIX 43 H6G 2 0.818909 0.493137 0.401073 11.00000 -1.20000 AFIX 0 C1G 1 0.822752 0.452958 0.450940 11.00000 0.03340 0.06499 = 0.04613 -0.00898 -0.00685 -0.00976 C5G 1 0.918427 0.496742 0.418848 11.00000 0.04222 0.13305 = 0.07191 0.00637 -0.00671 -0.02102 AFIX 43 H5G 2 0.936922 0.514287 0.397288 11.00000 -1.20000 AFIX 0 C2G 1 0.867391 0.443953 0.480206 11.00000 0.04198 0.22362 = 0.06747 0.04995 -0.01791 -0.04290 AFIX 43 H2G 2 0.850456 0.425114 0.501817 11.00000 -1.20000 AFIX 0 C4G 1 0.962492 0.485870 0.448059 11.00000 0.03465 0.20770 = 0.06101 0.01891 -0.01113 -0.02732 C3G 1 0.935063 0.462189 0.477699 11.00000 0.03245 0.20843 = 0.07967 0.03285 -0.01583 -0.03289 AFIX 43 H3G 2 0.963248 0.457534 0.498183 11.00000 -1.20000 AFIX 0 HKLF 4 REM P4_25kev_0m in P42212 #94 REM R1 = 0.0356 for 5599 Fo > 4sig(Fo) and 0.0519 for all 7218 data REM 416 parameters refined using 36 restraints END WGHT 0.0366 0.0000 REM Highest difference peak 0.115, deepest hole -0.136, 1-sigma level 0.020 Q1 1 1.0767 0.1605 0.1048 11.00000 0.05 0.11 Q2 1 0.5829 0.3970 0.4212 11.00000 0.05 0.11 Q3 1 0.5602 0.3925 0.4195 11.00000 0.05 0.11 Q4 1 0.7765 0.4192 0.5236 11.00000 0.05 0.10 Q5 1 0.5000 0.5000 0.4169 10.50000 0.05 0.10 Q6 1 0.7956 0.8305 0.0690 11.00000 0.05 0.10 Q7 1 0.9548 0.3023 0.0845 11.00000 0.05 0.09 Q8 1 0.5000 0.5000 0.2724 10.50000 0.05 0.09 Q9 1 0.9731 0.1411 0.1183 11.00000 0.05 0.09 Q10 1 0.5935 0.2851 0.4700 11.00000 0.05 0.09 Q11 1 0.9452 0.1599 0.1571 11.00000 0.05 0.08 Q12 1 1.0559 0.1673 0.0719 11.00000 0.05 0.08 Q13 1 0.9437 0.3502 0.0845 11.00000 0.05 0.08 Q14 1 0.9830 0.1512 0.0846 11.00000 0.05 0.08 Q15 1 0.8394 0.4362 0.5176 11.00000 0.05 0.08 Q16 1 0.8992 0.4542 0.5181 11.00000 0.05 0.08 Q17 1 1.0665 0.2358 0.1220 11.00000 0.05 0.08 Q18 1 0.7748 0.3327 0.4477 11.00000 0.05 0.07 Q19 1 0.9775 0.1790 0.1217 11.00000 0.05 0.07 Q20 1 0.9810 0.1867 0.0868 11.00000 0.05 0.07 ; _shelx_res_checksum 38286 _shelx_hkl_file ; 0 1 0 -0.11 0.05 0 -1 0 -0.01 0.04 0 2 0 41.24 2.21 0 -2 0 45.31 2.23 -1 2 0 418.55 20.53 1 -2 0 452.31 20.56 1 2 0 408.15 20.54 -1 -2 0 433.46 20.54 0 -3 0 -0.11 0.12 0 3 0 0.01 0.18 1 3 0 45.91 2.40 1 -3 0 44.75 2.40 -1 -3 0 42.74 2.38 -1 3 0 47.63 2.40 0 -4 0 2.79 0.42 0 4 0 3.68 0.52 -1 4 0 0.22 0.31 1 4 0 -0.11 0.23 1 -4 0 0.15 0.21 -1 -4 0 0.16 0.22 -2 4 0 273.73 13.20 -2 -4 0 281.76 13.26 2 4 0 272.76 13.25 2 -4 0 255.54 13.23 0 5 0 0.30 0.27 0 -5 0 0.19 0.29 -1 -5 0 132.94 7.19 1 5 0 147.79 7.24 1 -5 0 143.31 7.25 -1 5 0 149.26 7.23 -2 5 0 137.35 6.64 2 -5 0 132.43 6.67 2 5 0 128.59 6.66 -2 -5 0 126.20 6.64 -3 5 0 55.31 3.12 3 -5 0 53.76 3.14 3 5 0 64.26 3.24 0 6 0 200.18 9.90 0 -6 0 195.22 9.89 1 -6 0 57.22 3.33 -1 6 0 61.51 3.31 -1 -6 0 57.76 3.33 1 6 0 61.41 3.33 -2 -6 0 155.08 8.35 2 -6 0 172.69 8.42 2 6 0 161.87 8.39 -2 6 0 172.79 8.38 -3 6 0 0.51 0.43 3 -6 0 0.05 0.27 -3 -6 0 -0.04 0.36 3 6 0 -0.16 0.40 4 6 0 0.09 0.51 0 7 0 0.03 0.40 0 -7 0 0.02 0.47 -1 -7 0 112.60 5.92 1 -7 0 111.77 5.95 -1 7 0 113.44 5.94 1 7 0 113.73 5.96 2 7 0 30.30 1.96 2 -7 0 27.74 1.98 -2 -7 0 27.81 1.93 -2 7 0 29.71 1.92 -3 -7 0 57.21 3.28 -3 7 0 55.74 3.22 3 7 0 58.03 3.32 3 -7 0 55.55 3.29 4 -7 0 0.91 0.52 4 7 0 0.41 0.42 -4 7 0 0.98 0.46 0 8 0 0.15 0.45 0 -8 0 0.95 0.64 -1 8 0 157.40 8.11 1 8 0 167.97 8.14 1 -8 0 155.87 8.11 -1 -8 0 143.44 8.02 -2 -8 0 194.36 9.65 2 8 0 171.46 9.58 -2 8 0 198.89 9.63 2 -8 0 189.27 9.68 -3 -8 0 14.30 1.44 3 -8 0 14.31 1.36 3 8 0 13.93 1.39 -3 8 0 15.85 1.36 4 -8 0 47.90 3.04 4 8 0 52.69 3.05 -4 8 0 43.97 2.85 5 8 0 0.68 0.61 0 9 0 -0.09 0.37 0 -9 0 -0.69 0.38 1 -9 0 70.09 4.17 1 9 0 75.10 4.22 -1 -9 0 72.37 4.16 -1 9 0 70.82 4.18 -2 -9 0 4.05 0.86 2 9 0 5.92 1.14 -2 9 0 4.07 0.80 2 -9 0 4.90 0.97 3 -9 0 10.12 1.26 3 9 0 11.40 1.45 -3 -9 0 11.35 1.18 -3 9 0 10.09 1.26 4 9 0 121.01 6.37 -4 -9 0 111.90 6.22 -4 9 0 120.77 6.25 4 -9 0 107.70 6.24 0 10 0 15.62 1.60 0 -10 0 15.75 1.50 1 -10 0 9.74 1.29 -1 -10 0 7.23 1.08 -1 10 0 8.53 1.21 1 10 0 8.70 1.43 2 10 0 10.79 1.53 -2 -10 0 11.94 1.39 2 -10 0 9.61 1.33 -2 10 0 11.21 1.24 3 10 0 188.40 9.83 -3 10 0 183.40 9.73 -3 -10 0 190.92 9.82 3 -10 0 191.81 9.91 -4 -10 0 2.10 0.90 4 -10 0 0.54 0.64 -4 10 0 1.78 0.90 4 10 0 1.90 0.89 -5 10 0 14.65 1.44 5 10 0 11.96 1.53 5 -10 0 12.41 1.53 0 -11 0 0.17 0.68 0 11 0 1.20 0.97 -1 -11 0 1.63 0.87 1 -11 0 1.27 0.69 1 11 0 1.97 0.86 -1 11 0 2.55 0.87 -2 11 0 0.68 0.65 2 11 0 0.03 0.74 2 -11 0 0.16 0.64 -2 -11 0 0.53 0.69 3 -11 0 -0.06 0.71 3 11 0 0.55 0.69 -3 11 0 -1.24 0.60 -3 -11 0 0.25 0.76 4 -11 0 55.36 3.68 -4 -11 0 58.32 3.66 4 11 0 53.55 3.57 -4 11 0 54.27 3.44 5 -11 0 99.60 5.70 -5 11 0 99.31 5.50 5 11 0 93.97 5.68 0 12 0 3.71 1.16 0 -12 0 4.95 1.16 -1 -12 0 7.52 1.27 -1 12 0 6.21 1.22 1 -12 0 5.77 1.10 1 12 0 6.40 1.41 -2 12 0 27.02 2.26 -2 -12 0 25.00 2.16 2 -12 0 26.80 2.38 2 12 0 25.75 2.32 3 12 0 34.03 2.76 3 -12 0 35.43 2.72 -3 -12 0 33.85 2.60 -3 12 0 34.52 2.65 -4 -12 0 66.85 4.01 4 12 0 60.48 4.05 4 -12 0 65.69 4.17 -4 12 0 57.86 3.84 5 12 0 1.91 0.95 -5 12 0 1.32 0.72 5 -12 0 2.61 0.97 0 -13 0 -0.40 0.86 0 13 0 0.27 0.52 -1 -13 0 2.05 1.22 1 13 0 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2.56 -1 3 -22 44.74 2.56 3 1 -22 42.81 2.48 -1 -3 22 39.95 2.53 3 -1 22 38.22 2.42 3 -2 -22 9.42 0.79 2 3 -22 10.26 1.14 2 -3 22 8.96 1.20 3 2 22 8.85 0.79 -2 -3 22 9.18 1.16 3 2 -22 10.58 1.17 3 -2 22 8.99 1.18 -2 3 -22 8.69 1.00 2 3 22 9.13 0.60 2 -3 -22 9.28 0.61 3 3 -22 34.48 2.35 3 -3 22 34.36 2.35 3 -3 -22 33.93 1.85 3 3 22 31.27 1.80 0 -4 22 108.59 5.85 4 0 22 104.82 5.62 0 4 -22 110.57 5.87 4 0 -22 109.88 5.66 1 4 -22 22.36 1.77 1 -4 22 19.95 1.75 -1 -4 22 21.28 1.82 4 -1 22 20.75 1.61 4 1 -22 22.32 1.70 -1 4 -22 24.24 1.80 2 -4 22 2.57 0.96 2 4 -22 4.24 0.89 -2 4 -22 4.31 0.79 4 -2 22 3.31 0.84 -2 -4 22 1.80 0.83 4 2 -22 4.22 0.85 3 -4 22 1.41 0.75 3 4 -22 1.24 0.68 4 3 -22 0.81 0.77 -3 4 -22 1.37 0.56 4 -3 22 1.91 0.59 4 4 -22 46.79 3.08 4 -4 22 48.06 3.17 0 -5 22 0.12 0.62 0 5 -22 0.60 0.45 1 -5 22 123.91 6.52 1 5 -22 118.34 6.50 -1 5 -22 117.08 6.45 -1 -5 22 120.30 6.48 2 5 -22 18.51 1.79 2 -5 22 17.67 1.85 -2 -5 22 17.81 1.76 5 -2 22 20.97 1.62 -2 5 -22 18.72 1.76 3 -5 22 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2.26 -4 17 -22 -0.36 1.26 -4 -17 22 0.25 1.99 4 17 22 0.13 1.05 4 -17 -22 -0.17 1.14 5 17 -22 3.03 2.56 5 -17 22 3.32 2.79 -5 17 -22 1.61 2.01 5 17 22 2.26 1.14 -5 -17 22 3.47 2.86 5 -17 -22 0.14 1.19 0 0 -23 0.03 0.34 0 0 23 0.37 0.44 0 -1 -23 4.29 0.51 1 0 -23 3.99 0.62 1 0 23 4.17 0.62 0 -1 23 3.35 0.63 0 1 -23 4.13 0.63 0 1 23 4.48 0.55 1 -1 -23 103.39 4.95 -1 1 -23 98.46 5.07 1 1 -23 100.10 5.16 1 1 23 95.00 4.93 1 -1 23 95.26 5.11 -1 -1 23 95.77 5.09 0 -2 23 17.46 1.45 2 0 -23 17.76 1.33 0 2 -23 16.61 1.39 2 0 23 18.04 1.26 1 -2 23 9.22 1.07 2 -1 -23 12.55 0.96 1 2 -23 12.56 1.18 2 1 23 10.10 0.88 -1 2 -23 12.90 1.09 2 -1 23 11.10 1.04 1 2 23 10.84 0.73 2 1 -23 11.17 1.07 1 -2 -23 12.71 0.76 -1 -2 23 11.73 1.15 2 2 -23 53.63 3.14 -2 2 -23 51.78 3.00 2 -2 -23 53.76 2.80 2 2 23 52.08 2.77 2 -2 23 55.65 3.15 0 -3 23 95.34 4.93 0 3 -23 91.97 4.92 3 0 23 85.75 4.73 3 0 -23 88.60 4.73 1 3 -23 3.18 0.85 1 -3 23 3.22 0.76 3 1 23 3.73 0.59 3 -1 -23 3.19 0.56 -1 -3 23 3.62 0.81 -1 3 -23 3.90 0.80 3 1 -23 4.24 0.77 3 -1 23 2.50 0.61 2 -3 23 2.21 0.81 3 2 23 1.79 0.38 3 -2 -23 1.49 0.41 2 3 -23 1.53 0.65 2 -3 -23 1.08 0.22 -2 -3 23 0.99 0.70 2 3 23 1.60 0.25 -2 3 -23 1.32 0.48 3 -2 23 1.09 0.57 3 2 -23 0.55 0.64 3 -3 -23 1.47 0.31 3 3 -23 2.56 0.70 3 3 23 1.63 0.31 3 -3 23 3.04 0.74 4 0 23 7.97 0.86 4 0 -23 7.04 0.92 0 -4 23 8.65 1.24 0 4 -23 7.21 1.04 4 -1 -23 129.77 6.48 1 -4 23 120.00 6.70 1 4 -23 109.97 6.71 -1 -4 23 127.46 6.73 4 1 -23 134.44 6.65 4 -1 23 128.31 6.59 -1 4 -23 136.58 6.77 2 4 -23 1.61 0.79 2 -4 23 1.63 0.79 -2 4 -23 0.22 0.62 4 2 -23 1.44 0.69 -2 -4 23 1.47 0.81 4 -2 23 0.54 0.61 3 -4 23 27.48 2.22 3 4 -23 29.18 2.26 4 -3 23 29.08 2.16 -3 4 -23 28.27 2.03 4 3 -23 30.75 2.28 4 4 -23 18.48 1.87 4 -4 23 18.25 1.75 0 5 -23 49.11 3.14 0 -5 23 47.95 3.18 1 5 -23 19.64 1.85 1 -5 23 17.54 1.76 -1 -5 23 17.02 1.76 -1 5 -23 21.17 1.77 2 -5 23 50.83 3.38 2 5 -23 53.04 3.33 5 2 -23 51.78 3.23 -2 5 -23 51.88 3.23 -2 -5 23 53.60 3.32 5 -2 23 50.99 3.14 3 5 -23 15.77 1.72 3 -5 23 17.95 1.81 5 3 -23 14.60 1.60 5 -3 23 14.07 1.58 -3 -5 23 16.48 1.91 -3 5 -23 16.84 1.48 4 5 -23 12.94 1.50 4 -5 23 9.62 1.44 5 -4 23 11.02 1.48 5 4 -23 11.72 1.53 5 -5 23 68.20 4.29 5 5 -23 71.59 4.34 0 -6 23 8.77 1.32 0 6 -23 9.60 1.41 1 -6 23 3.36 1.01 1 6 -23 1.82 0.81 -1 -6 23 1.46 0.99 -1 6 -23 3.39 1.00 2 6 -23 38.79 2.95 2 -6 23 41.51 3.05 -2 -6 23 42.56 3.04 -2 6 -23 42.79 2.83 3 -6 23 26.78 2.30 3 6 -23 25.41 2.20 3 -6 -23 24.77 1.45 -3 6 -23 26.91 2.10 3 6 23 27.03 1.48 -3 -6 23 28.53 2.32 4 6 -23 5.86 1.28 4 -6 23 5.05 1.39 -4 6 -23 6.63 1.12 5 -6 23 4.38 1.16 5 6 -23 4.86 1.19 6 -5 23 3.49 1.06 6 5 -23 0.80 0.78 6 -6 23 11.30 1.70 6 6 -23 12.07 1.70 0 7 -23 26.77 2.37 0 -7 23 31.70 2.48 1 7 -23 15.38 1.83 1 -7 23 17.04 1.99 -1 7 -23 17.06 1.77 -1 -7 23 19.88 1.97 2 -7 23 15.79 1.88 2 7 -23 15.82 1.90 2 -7 -23 17.02 0.97 2 7 23 16.98 0.96 -2 7 -23 15.44 1.76 -2 -7 23 17.81 2.00 3 7 -23 35.72 2.81 3 -7 23 37.11 2.95 3 7 23 35.33 1.97 3 -7 -23 36.20 1.98 -3 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22.92 2.37 2 9 23 22.69 1.45 2 -9 -23 22.59 1.46 -2 -9 23 22.72 2.48 -2 9 -23 24.58 2.34 3 9 -23 21.97 2.57 3 -9 23 20.61 2.61 3 -9 -23 21.23 1.49 -3 -9 23 22.48 2.57 3 9 23 22.72 1.51 -3 9 -23 20.17 2.24 4 -9 23 20.93 2.52 4 9 -23 24.57 2.53 -4 -9 23 21.29 2.45 4 9 23 20.19 1.55 -4 9 -23 19.74 2.12 4 -9 -23 21.23 1.51 5 -9 23 15.72 2.41 5 9 -23 16.86 2.08 -5 9 -23 16.12 1.82 5 -9 -23 15.82 1.31 6 9 -23 15.71 2.31 6 -9 23 17.77 2.30 7 -9 23 21.69 2.71 0 10 -23 14.76 2.13 0 -10 23 13.16 2.23 1 -10 23 6.27 1.69 1 10 -23 7.66 1.48 -1 -10 23 7.42 1.64 1 -10 -23 4.67 0.67 -1 10 -23 5.46 1.42 1 10 23 5.76 0.68 2 10 -23 13.16 1.96 2 -10 23 14.19 2.14 -2 10 -23 16.63 2.17 2 -10 -23 16.25 1.22 2 10 23 14.42 1.16 -2 -10 23 17.27 2.17 3 -10 23 9.28 1.90 3 10 -23 6.58 1.56 -3 -10 23 5.96 1.58 -3 10 -23 5.54 1.48 3 -10 -23 7.80 0.92 3 10 23 7.08 0.89 4 10 -23 5.46 1.61 4 -10 23 5.36 1.65 -4 10 -23 4.25 1.22 -4 -10 23 5.60 1.67 4 10 23 5.16 0.81 4 -10 -23 4.88 0.83 5 -10 23 10.41 2.08 5 10 -23 15.41 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18 3 20 1.9838 -1.7779 18 4 0 2.0575 0.0000 18 4 1 5.2963 -0.8978 18 4 2 3.5316 7.4232 18 4 3 3.9411 -3.0665 18 4 4 5.3870 -2.1595 18 4 5 4.0911 3.0499 18 4 6 0.9430 3.7524 18 4 7 4.7669 -8.2535 18 4 8 5.1179 0.1585 18 4 9 0.9401 -8.8610 18 4 10 3.7782 5.9797 18 4 11 4.0092 5.7935 18 4 12 -1.8391 -1.8621 18 4 13 5.5365 6.7611 18 4 14 0.5855 1.3240 18 4 15 2.8124 -2.5826 18 4 16 -0.4918 -1.9231 18 4 17 -2.6264 2.3068 18 4 18 -1.6578 0.9537 18 4 19 -2.9364 -0.4270 18 4 20 -2.2196 0.2319 18 5 0 5.4252 -0.0000 18 5 1 1.0141 -7.1406 18 5 2 3.2609 -0.0799 18 5 3 9.7471 2.1567 18 5 4 0.7956 4.0034 18 5 5 2.2099 -3.5610 18 5 6 6.1840 2.0202 18 5 7 -0.0263 3.7160 18 5 8 -1.1091 2.1897 18 5 9 -1.1524 -3.8595 18 5 10 2.1196 0.0051 18 5 11 -1.8588 -1.7356 18 5 12 -2.2667 -4.3617 18 5 13 -2.6397 6.1294 18 5 14 -2.5824 1.0239 18 5 15 1.1010 -0.7823 18 5 16 2.3581 1.2809 18 5 17 1.4841 5.9821 18 5 18 2.3079 -0.2366 18 5 19 1.4637 0.2129 18 6 0 6.2235 0.0000 18 6 1 1.6626 1.3876 18 6 2 -2.2515 4.8249 18 6 3 -0.9872 -2.6807 18 6 4 1.2012 0.6615 18 6 5 -0.8821 -0.1702 18 6 6 -0.1654 -0.6331 18 6 7 3.4680 -1.3434 18 6 8 -0.5591 -2.6016 18 6 9 -2.8792 -2.1467 18 6 10 2.1514 -1.8580 18 6 11 3.8782 -0.2703 18 6 12 -0.0606 -2.5807 18 6 13 -5.8318 1.0517 18 6 14 2.1548 2.2699 18 6 15 -3.1205 1.2348 18 6 16 5.5175 -4.2358 18 6 17 -4.4314 2.4089 18 6 18 5.9692 -0.1713 18 7 0 -3.1688 0.0000 18 7 1 0.9949 5.6983 18 7 2 -2.9373 3.6300 18 7 3 2.8720 1.1808 18 7 4 3.8596 -1.3102 18 7 5 -2.0821 -0.5972 18 7 6 -1.1723 6.0630 18 7 7 -0.3859 -3.8753 18 7 8 1.1929 4.0826 18 7 9 4.0477 -2.1143 18 7 10 0.0722 5.6354 18 7 11 4.5656 -0.8363 18 7 12 1.6871 -2.8050 18 7 13 0.0067 -6.6435 18 7 14 -0.0716 -3.7300 18 7 15 3.3551 -4.2532 18 7 16 -2.9562 1.7946 18 7 17 -5.2356 4.4382 18 8 0 -5.8928 0.0000 18 8 1 2.6238 2.8658 18 8 2 2.8288 -10.1244 18 8 3 -3.6601 3.8501 18 8 4 5.6805 -2.5486 18 8 5 -2.3643 -2.8132 18 8 6 1.0171 -5.1985 18 8 7 0.6502 1.6608 18 8 8 7.6343 -1.3031 18 8 9 3.6585 -11.8043 18 8 10 -3.7191 -1.2662 18 8 11 -6.8311 -2.7932 18 8 12 -3.5556 -0.2362 18 8 13 -1.0428 3.2887 18 8 14 3.9952 6.5429 18 8 15 2.7826 -3.3033 19 0 1 -1.8029 0.0000 19 0 2 -0.0000 -3.0465 19 0 3 -4.5616 -0.0000 19 0 4 0.0000 1.7915 19 0 5 0.8207 -0.0000 19 0 6 0.0000 0.3956 19 0 7 -5.1902 -0.0000 19 0 8 0.0000 3.9216 19 0 9 1.6964 -0.0000 19 0 10 -0.0000 -7.7361 19 0 11 7.6175 -0.0000 19 0 12 -0.0000 -3.8809 19 0 13 -0.2922 0.0000 19 0 14 0.0000 0.3510 19 0 15 -0.8681 -0.0000 19 0 16 -0.0000 -6.6125 19 0 17 2.6481 0.0000 19 0 18 -0.0000 -1.6641 19 1 0 -3.5226 -0.0000 19 1 1 -3.3286 -3.7622 19 1 2 0.2864 4.2601 19 1 3 -3.7768 -2.4839 19 1 4 1.2489 1.7116 19 1 5 0.1823 2.8550 19 1 6 7.7090 2.1071 19 1 7 2.2534 -0.6704 19 1 8 2.1775 -5.1053 19 1 9 1.5441 1.2687 19 1 10 3.3946 -3.7220 19 1 11 0.2194 2.7646 19 1 12 -0.2903 -0.9211 19 1 13 0.6731 -1.3016 19 1 14 0.3527 -2.2266 19 1 15 -0.6814 2.5860 19 1 16 1.0373 1.5393 19 1 17 0.6055 -0.1782 19 1 18 -1.2534 -2.0468 19 2 0 2.1565 -0.0000 19 2 1 -3.0725 2.4073 19 2 2 -1.7128 -6.2049 19 2 3 -2.8996 2.1871 19 2 4 -1.0649 -1.6122 19 2 5 2.8815 -0.7473 19 2 6 -2.2526 -6.5284 19 2 7 0.0066 0.2683 19 2 8 0.8782 0.7988 19 2 9 -1.5477 0.9891 19 2 10 2.9321 0.4968 19 2 11 4.9930 -3.2871 19 2 12 -3.6590 5.9906 19 2 13 -0.3855 -2.4898 19 2 14 4.7018 1.6967 19 2 15 -0.4889 -2.4857 19 2 16 0.6860 0.3298 19 2 17 3.6249 0.6115 19 3 0 5.9155 -0.0000 19 3 1 -0.8551 5.4806 19 3 2 2.6915 -0.7258 19 3 3 -3.0179 5.1491 19 3 4 -3.5256 -0.3940 19 3 5 -2.7136 -0.1688 19 3 6 -1.7708 2.9118 19 3 7 2.4760 2.2826 19 3 8 -3.5074 3.2621 19 3 9 -3.0024 -1.0774 19 3 10 1.7096 2.1475 19 3 11 5.1937 -1.3406 19 3 12 -1.1749 2.5194 19 3 13 -0.9104 -7.5844 19 3 14 1.3724 -0.9641 19 3 15 -1.2818 4.0577 19 3 16 -1.6047 -0.7364 19 3 17 1.3838 1.3063 19 4 0 0.7689 0.0000 19 4 1 7.9264 0.7118 19 4 2 -0.7963 0.2846 19 4 3 0.9772 1.6273 19 4 4 5.2077 -2.2354 19 4 5 3.5572 -3.8983 19 4 6 -6.4342 0.2000 19 4 7 2.6951 1.3622 19 4 8 3.3131 -1.6409 19 4 9 -3.5599 -0.7786 19 4 10 -0.8052 2.2324 19 4 11 0.5167 3.8601 19 4 12 2.5286 0.1207 19 4 13 2.9800 1.1611 19 4 14 0.5711 -0.8893 19 4 15 0.5226 -2.1051 19 4 16 -2.0750 -5.9711 19 5 0 7.0472 0.0000 19 5 1 1.0482 2.7873 19 5 2 1.5249 -1.7645 19 5 3 1.3883 -1.4075 19 5 4 -0.3790 -0.7703 19 5 5 0.8636 -1.3863 19 5 6 -3.2255 0.5905 19 5 7 7.5633 0.8955 19 5 8 -3.7663 0.9322 19 5 9 5.2109 0.5965 19 5 10 -0.8266 1.7306 19 5 11 2.5860 -0.3675 19 5 12 -0.9423 1.3513 19 5 13 3.7974 -1.4919 19 5 14 -0.0237 4.8264 19 5 15 1.5700 1.7922 19 6 0 8.1169 -0.0000 19 6 1 0.3108 4.4386 19 6 2 0.0695 -3.3447 19 6 3 0.2605 -1.0530 19 6 4 4.6487 3.2308 19 6 5 0.6775 0.5542 19 6 6 -0.0328 -0.4105 19 6 7 2.7505 2.9969 19 6 8 -1.0765 3.3181 19 6 9 2.2922 1.4508 19 6 10 0.6350 6.4808 19 6 11 0.3017 -2.8322 19 6 12 0.1199 0.5499 19 6 13 5.8042 -1.6888 19 6 14 -3.1086 -0.8559 19 7 0 2.1655 -0.0000 19 7 1 -8.5526 1.8871 19 7 2 1.7260 0.1167 19 7 3 1.7571 1.7011 19 7 4 -2.4924 0.8686 19 7 5 -2.8578 4.2187 19 7 6 5.1007 0.2699 19 7 7 -0.1232 0.5522 19 7 8 2.6605 -1.4434 19 7 9 -2.7378 0.4696 19 7 10 5.7385 3.0010 19 7 11 -0.8190 -5.6990 19 7 12 3.4225 -1.1503 19 8 0 7.6408 -0.0000 19 8 1 -0.5480 -0.1272 19 8 2 2.8886 6.6877 19 8 3 -3.0027 -1.2860 19 8 4 3.2115 1.7503 19 8 5 4.0228 3.3580 19 8 6 -2.0850 -3.2831 19 8 7 1.0777 8.5918 19 8 8 7.3552 -3.2274 19 8 9 -1.1162 -1.4887 19 8 10 4.4144 -12.3732 20 0 0 7.2678 -0.0000 20 0 1 0.0000 3.2946 20 0 2 0.8672 0.0000 20 0 3 -0.0000 -3.7723 20 0 4 -2.7508 0.0000 20 0 5 0.0000 2.0183 20 0 6 2.2114 0.0000 20 0 7 0.0000 0.6297 20 0 8 0.7227 -0.0000 20 0 9 0.0000 6.9466 20 0 10 -8.0410 -0.0000 20 0 11 0.0000 4.5265 20 0 12 -2.4654 0.0000 20 0 13 0.0000 1.2163 20 1 0 -0.4777 -0.0000 20 1 1 3.4369 1.3025 20 1 2 0.3911 -0.0025 20 1 3 -1.1253 0.8003 20 1 4 2.2305 -2.2735 20 1 5 -0.3578 1.2839 20 1 6 -0.0310 -6.6476 20 1 7 -1.5914 0.4835 20 1 8 2.3871 -0.5149 20 1 9 0.6810 -4.4509 20 1 10 2.5121 -2.3238 20 1 11 0.1560 -0.9740 20 1 12 2.8520 -2.9850 20 1 13 0.9308 -0.6527 20 2 0 5.6924 0.0000 20 2 1 -5.5089 -4.5678 20 2 2 -4.4607 -6.3368 20 2 3 -2.9073 3.5547 20 2 4 2.3733 2.5049 20 2 5 1.5342 -0.0781 20 2 6 -0.2391 -2.1336 20 2 7 -0.6117 -3.0437 20 2 8 3.6050 2.3569 20 2 9 4.8316 -0.4232 20 2 10 2.3117 -0.6261 20 2 11 0.5503 -2.0523 20 2 12 3.6391 0.1027 20 2 13 -3.2059 2.1685 20 3 0 -5.4139 0.0000 20 3 1 -4.5015 -0.9770 20 3 2 -4.8453 -1.6512 20 3 3 2.2513 2.6309 20 3 4 1.7445 1.8487 20 3 5 4.7119 1.2760 20 3 6 3.2212 0.9471 20 3 7 -1.9082 2.3376 20 3 8 -3.7341 -1.2812 20 3 9 -1.7734 0.8060 20 3 10 3.2922 -1.1889 20 3 11 -5.5652 1.4063 20 3 12 -0.1651 -4.0668 20 4 0 -0.3022 0.0000 20 4 1 -0.1595 -4.2551 20 4 2 -2.1166 0.4096 20 4 3 1.7190 1.1302 20 4 4 -0.9080 0.9696 20 4 5 2.7263 2.2375 20 4 6 0.5977 0.1723 20 4 7 1.0766 -2.0241 20 4 8 -5.1658 0.3951 20 4 9 2.8246 -1.6805 20 4 10 3.9708 -2.1064 20 4 11 1.5846 -1.2716 20 5 0 -0.5911 -0.0000 20 5 1 1.9894 -6.6254 20 5 2 1.8819 -3.4704 20 5 3 1.9334 -1.6753 20 5 4 0.4103 1.8537 20 5 5 0.2776 -0.7990 20 5 6 3.3914 -4.1018 20 5 7 -2.6929 -1.2946 20 5 8 -2.7682 7.8879 20 5 9 2.0402 -1.1229 20 5 10 -2.4417 -1.7927 20 6 0 3.1467 0.0000 20 6 1 2.3889 0.5529 20 6 2 -1.4008 0.5537 20 6 3 0.1811 2.1859 20 6 4 -1.0317 2.1281 20 6 5 1.7559 1.3312 20 6 6 0.3632 -3.9587 20 6 7 -6.2349 -1.8717 20 7 0 8.2449 -0.0000 20 7 1 -0.9188 -1.7331 20 7 2 -0.6688 2.1394 20 7 3 1.9723 -2.3966 21 0 1 -5.0263 -0.0000 21 0 2 0.0000 1.9251 21 0 3 5.5473 -0.0000 21 0 4 0.0000 1.2714 21 0 5 -3.5033 0.0000 21 0 6 -0.0000 -1.3666 21 1 0 -0.7664 -0.0000 21 1 1 2.3300 -0.8039 21 1 2 2.5406 -2.7721 21 1 3 -1.2557 -1.0495 21 1 4 -0.7255 -5.3296 21 1 5 -0.3731 -0.6272 21 1 6 -6.8069 1.3919 21 2 0 -2.0632 -0.0000 21 2 1 0.5249 2.8309 21 2 2 -1.1223 2.3738 21 2 3 2.3597 -0.9970 21 2 4 -1.2295 -6.0101 21 2 5 1.3696 -0.9988 21 3 0 4.1714 0.0000 21 3 1 4.1128 4.5876 21 3 2 -0.6792 0.9422 0 0 0 0.0 0.0 ; _shelx_fab_checksum 57328 _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 0.66419(6) 0.33581(6) 0.5000 0.0270(4) Uani 1 2 d S T P . . Al2 Al 0.62056(6) 0.39156(6) 0.41694(2) 0.0290(3) Uani 1 1 d . . . . . Al3 Al 0.5000 0.5000 0.38490(3) 0.0268(4) Uani 1 2 d S T P . . O2 O 0.56690(11) 0.47295(12) 0.41767(5) 0.0261(6) Uani 1 1 d . . . . . H2 H 0.5751 0.5034 0.4369 0.031 Uiso 1 1 calc R . . . . O3 O 0.64640(14) 0.40573(14) 0.36696(5) 0.0453(8) Uani 1 1 d . . . . . O1 O 0.60269(12) 0.36691(12) 0.46470(4) 0.0279(6) Uani 1 1 d . . . . . H1 H 0.5564 0.3707 0.4720 0.033 Uiso 1 1 calc R . . . . O4 O 0.55958(14) 0.47588(15) 0.34537(5) 0.0465(8) Uani 1 1 d . . . . . C1 C 0.6160(2) 0.4442(2) 0.34194(8) 0.0395(11) Uani 1 1 d . . . . . C26 C 0.7801(3) 0.6301(2) 0.14175(9) 0.0689(18) Uani 1 1 d . . . . . H26 H 0.7791 0.6296 0.1671 0.083 Uiso 1 1 calc R . . . . C23 C 0.7768(3) 0.6320(2) 0.06793(10) 0.0546(13) Uani 1 1 d . . . . . H23 H 0.7743 0.6318 0.0426 0.066 Uiso 1 1 calc R . . . . C20 C 0.9825(2) 0.15267(19) 0.11169(8) 0.0270(10) Uani 1 1 d . . . . . C25 C 0.7907(3) 0.6941(2) 0.12386(8) 0.0622(15) Uani 1 1 d . . . . . H25 H 0.7986 0.7351 0.1368 0.075 Uiso 1 1 calc R . . . . C22 C 0.7684(3) 0.5718(2) 0.08598(10) 0.0712(17) Uani 1 1 d . . . . . H22 H 0.7605 0.5310 0.0729 0.085 Uiso 1 1 calc R . . . . C24 C 0.7889(2) 0.6932(2) 0.08557(8) 0.0414(11) Uani 1 1 d . . . . . C27 C 0.8065(2) 0.7631(2) 0.06742(8) 0.0366(10) Uani 1 1 d . . . . . C17 C 0.9394(3) 0.2086(2) 0.12249(9) 0.0392(11) Uani 1 1 d . . . . . C7 C 0.6211(2) 0.4756(3) 0.27692(8) 0.0655(15) Uani 1 1 d . . . . . H7 H 0.5809 0.5016 0.2812 0.079 Uiso 1 1 calc R . . . . C21 C 0.7711(3) 0.5690(2) 0.12355(9) 0.0558(14) Uani 1 1 d . . . . . C5 C 0.7059(3) 0.4373(2) 0.23565(8) 0.0552(13) Uani 1 1 d . . . . . C16 C 0.8735(3) 0.1998(2) 0.13937(11) 0.0625(15) Uani 1 1 d . . . . . H16 H 0.8568 0.1549 0.1435 0.075 Uiso 1 1 calc R . . . . C8 C 0.7364(3) 0.4379(2) 0.19871(9) 0.0518(13) Uani 1 1 d . . . . . C2 C 0.6475(2) 0.4360(2) 0.30534(8) 0.0397(11) Uani 1 1 d . . . . . C18 C 0.9597(3) 0.2800(2) 0.11458(11) 0.0634(15) Uani 1 1 d . . . . . H18 H 1.0010 0.2884 0.1019 0.076 Uiso 1 1 calc R . . . . C3 C 0.7020(2) 0.3956(3) 0.29810(9) 0.0596(14) Uani 1 1 d . . . . . H3 H 0.7199 0.3665 0.3161 0.072 Uiso 1 1 calc R . . . . C4 C 0.7327(3) 0.3964(2) 0.26380(9) 0.0668(15) Uani 1 1 d . . . . . H4 H 0.7720 0.3690 0.2595 0.080 Uiso 1 1 calc R . . . . C14 C 0.8513(3) 0.3231(2) 0.14133(10) 0.0603(16) Uani 1 1 d . . . . . C6 C 0.6483(3) 0.4788(3) 0.24520(10) 0.0696(16) Uani 1 1 d . . . . . H6 H 0.6295 0.5092 0.2281 0.084 Uiso 1 1 calc R . . . . C13 C 0.7412(3) 0.4999(2) 0.17745(8) 0.0687(16) Uani 1 1 d . . . . . H13 H 0.7217 0.5406 0.1868 0.082 Uiso 1 1 calc R . . . . C19 C 0.9211(2) 0.3329(2) 0.12491(11) 0.0548(13) Uani 1 1 d . . . . . H19 H 0.9380 0.3780 0.1218 0.066 Uiso 1 1 calc R . . . . C10 C 0.8115(3) 0.3830(2) 0.15300(10) 0.0574(14) Uani 1 1 d . . . . . C15 C 0.8350(3) 0.2542(2) 0.14949(11) 0.0715(17) Uani 1 1 d . . . . . H15 H 0.7947 0.2456 0.1629 0.086 Uiso 1 1 calc R . . . . C12 C 0.7722(3) 0.5027(2) 0.14473(10) 0.0603(14) Uani 1 1 d . . . . . C11 C 0.8073(3) 0.4445(2) 0.13169(9) 0.0564(14) Uani 1 1 d . . . . . H11 H 0.8282 0.4459 0.1088 0.068 Uiso 1 1 calc R . . . . C9 C 0.7756(2) 0.3821(2) 0.18749(9) 0.0541(14) Uani 1 1 d . . . . . H9 H 0.7791 0.3430 0.2024 0.065 Uiso 1 1 calc R . . . . O8 O 0.82276(15) 0.81192(13) 0.08726(5) 0.0390(7) Uani 1 1 d . . . . . O10 O 0.73366(12) 0.39648(14) 0.48272(5) 0.0376(7) Uani 1 1 d . . . . . O5 O 1.04641(14) 0.16564(13) 0.09885(5) 0.0353(7) Uani 1 1 d . . . . . O6 O 0.96031(16) 0.09232(14) 0.11730(6) 0.0439(8) Uani 1 1 d . . . . . O9 O 0.70540(13) 0.43991(14) 0.42860(6) 0.0400(7) Uani 1 1 d . . . . . O7 O 0.80219(14) 0.76355(13) 0.03249(5) 0.0405(7) Uani 1 1 d . . . . . C28 C 0.74975(19) 0.4285(2) 0.45426(9) 0.0329(10) Uani 1 1 d . . . . . C6G C 0.8482(2) 0.4825(3) 0.42052(11) 0.0680(16) Uani 1 1 d . U . . . H6G H 0.8189 0.4931 0.4011 0.082 Uiso 1 1 calc R . . . . C1G C 0.8228(2) 0.4530(3) 0.45094(9) 0.0482(12) Uani 1 1 d . U . . . C5G C 0.9184(2) 0.4967(4) 0.41885(12) 0.0824(19) Uani 1 1 d . U . . . H5G H 0.9369 0.5143 0.3973 0.099 Uiso 1 1 calc R . . . . C2G C 0.8674(2) 0.4440(4) 0.48021(12) 0.111(3) Uani 1 1 d . U . . . H2G H 0.8505 0.4251 0.5018 0.133 Uiso 1 1 calc R . . . . C4G C 0.9625(2) 0.4859(5) 0.44806(11) 0.101(3) Uani 1 1 d . U . . . C3G C 0.9351(2) 0.4622(4) 0.47770(13) 0.107(3) Uani 1 1 d . U . . . H3G H 0.9632 0.4575 0.4982 0.128 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 0.0295(6) 0.0295(6) 0.0221(6) -0.0023(5) -0.0023(5) -0.0043(11) Al2 0.0317(7) 0.0318(6) 0.0235(4) 0.0021(5) -0.0005(5) 0.0036(9) Al3 0.0270(9) 0.0315(9) 0.0217(5) 0.000 0.000 -0.0005(12) O2 0.0244(13) 0.0303(13) 0.0236(9) -0.0040(10) -0.0011(10) 0.0138(16) O3 0.0516(17) 0.0527(17) 0.0314(11) 0.0054(12) 0.0135(13) 0.010(2) O1 0.0229(12) 0.0332(14) 0.0276(10) 0.0028(10) -0.0067(10) 0.0011(18) O4 0.0428(16) 0.071(2) 0.0258(11) 0.0087(13) 0.0093(12) 0.035(2) C1 0.039(2) 0.060(3) 0.0197(16) 0.0045(19) -0.0017(18) 0.001(3) C26 0.145(5) 0.035(2) 0.0276(17) 0.0120(18) 0.016(3) 0.021(4) C23 0.082(4) 0.041(3) 0.0413(19) 0.004(2) -0.002(2) -0.017(4) C20 0.033(3) 0.015(2) 0.0331(17) -0.0002(17) 0.0137(18) -0.002(3) C25 0.120(4) 0.036(2) 0.0307(17) 0.0101(18) 0.000(2) -0.001(4) C22 0.123(5) 0.036(2) 0.054(2) 0.012(2) 0.012(3) -0.017(4) C24 0.062(3) 0.033(2) 0.0294(16) -0.0024(18) 0.002(2) -0.004(3) C27 0.034(2) 0.043(3) 0.0320(17) 0.0119(19) 0.0023(18) -0.003(3) C17 0.053(3) 0.028(2) 0.0363(17) 0.0026(19) 0.011(2) 0.004(3) C7 0.060(3) 0.099(4) 0.0374(19) 0.025(2) 0.007(2) 0.043(4) C21 0.095(4) 0.036(2) 0.0365(18) 0.006(2) 0.031(2) 0.010(4) C5 0.084(3) 0.052(3) 0.0300(17) 0.019(2) 0.020(2) -0.004(4) C16 0.092(4) 0.025(2) 0.071(3) 0.002(2) 0.016(3) 0.003(4) C8 0.070(3) 0.040(2) 0.0453(19) 0.016(2) 0.023(2) 0.028(4) C2 0.040(2) 0.043(2) 0.0358(18) 0.0029(19) 0.0197(19) -0.001(3) C18 0.057(3) 0.061(3) 0.072(3) -0.003(3) 0.040(3) 0.010(4) C3 0.065(3) 0.077(3) 0.0361(19) 0.025(2) 0.020(2) 0.026(4) C4 0.089(4) 0.061(3) 0.050(2) 0.006(2) 0.025(2) 0.060(4) C14 0.102(4) 0.029(2) 0.049(2) 0.000(2) 0.047(3) -0.003(4) C6 0.088(4) 0.069(3) 0.052(2) 0.035(2) 0.034(3) 0.055(4) C13 0.123(5) 0.043(2) 0.0400(19) 0.005(2) 0.021(3) 0.032(4) C19 0.053(3) 0.0086(19) 0.103(3) 0.000(2) 0.040(3) 0.006(3) C10 0.087(4) 0.032(2) 0.053(2) 0.013(2) 0.056(3) 0.007(4) C15 0.094(4) 0.048(3) 0.073(3) 0.008(2) 0.038(3) 0.036(5) C12 0.091(4) 0.039(2) 0.051(2) 0.020(2) 0.023(3) 0.020(4) C11 0.069(3) 0.062(3) 0.0374(18) 0.017(2) 0.032(2) 0.015(4) C9 0.097(4) 0.030(2) 0.0352(17) 0.0158(18) 0.035(2) 0.010(4) O8 0.060(2) 0.0256(14) 0.0316(11) -0.0074(11) 0.0073(13) -0.010(2) O10 0.0291(14) 0.0537(17) 0.0301(11) -0.0010(13) 0.0029(11) -0.007(2) O5 0.0450(17) 0.0211(14) 0.0399(11) -0.0017(11) 0.0127(12) -0.011(2) O6 0.0396(18) 0.0459(18) 0.0462(13) -0.0091(13) 0.0012(13) 0.013(2) O9 0.0357(15) 0.0443(17) 0.0401(12) 0.0159(13) -0.0044(13) -0.001(2) O7 0.0520(16) 0.0462(16) 0.0234(10) 0.0090(11) -0.0097(12) -0.013(2) C28 0.024(2) 0.038(2) 0.0374(18) -0.003(2) 0.0003(18) 0.006(3) C6G 0.038(2) 0.105(5) 0.061(2) 0.019(3) -0.004(2) -0.014(4) C1G 0.033(2) 0.065(3) 0.0461(19) -0.009(2) -0.0069(19) -0.010(3) C5G 0.042(3) 0.133(6) 0.072(3) 0.006(4) -0.007(2) -0.021(4) C2G 0.042(3) 0.224(9) 0.067(3) 0.050(4) -0.018(2) -0.043(5) C4G 0.035(2) 0.208(8) 0.061(2) 0.019(4) -0.011(2) -0.027(4) C3G 0.032(3) 0.208(9) 0.080(3) 0.033(4) -0.016(2) -0.033(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0310 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Al1 O1 94.63(15) . 8_666 O1 Al1 O10 90.88(10) 8_666 8_666 O1 Al1 O10 94.06(10) 8_666 . O1 Al1 O10 94.06(10) . 8_666 O1 Al1 O10 90.88(10) . . O1 Al1 O7 90.60(9) 8_666 2_645 O1 Al1 O7 173.37(10) 8_666 6_645 O1 Al1 O7 90.60(9) . 6_645 O1 Al1 O7 173.37(10) . 2_645 O10 Al1 O10 172.72(18) 8_666 . O10 Al1 O7 89.93(11) . 6_645 O10 Al1 O7 84.68(10) 8_666 6_645 O10 Al1 O7 84.68(11) . 2_645 O10 Al1 O7 89.93(11) 8_666 2_645 O7 Al1 O7 84.48(15) 2_645 6_645 O2 Al2 O3 92.15(11) . . O2 Al2 O8 175.60(10) . 6_645 O2 Al2 O5 94.30(11) . 5_455 O2 Al2 O9 93.44(11) . . O1 Al2 O2 95.62(10) . . O1 Al2 O3 172.23(13) . . O1 Al2 O8 88.71(10) . 6_645 O1 Al2 O5 90.22(11) . 5_455 O1 Al2 O9 93.93(10) . . O8 Al2 O3 83.53(11) 6_645 . O8 Al2 O5 86.46(12) 6_645 5_455 O8 Al2 O9 85.46(12) 6_645 . O5 Al2 O3 89.00(11) 5_455 . O5 Al2 O9 170.82(12) 5_455 . O9 Al2 O3 85.78(11) . . O2 Al3 O2 97.94(13) . 3_665 O2 Al3 O4 171.34(11) 3_665 . O2 Al3 O4 90.72(9) 3_665 3_665 O2 Al3 O4 90.72(9) . . O2 Al3 O4 171.34(11) . 3_665 O2 Al3 O6 90.64(11) 3_665 5_455 O2 Al3 O6 92.52(11) 3_665 6_655 O2 Al3 O6 90.64(11) . 6_655 O2 Al3 O6 92.52(11) . 5_455 O4 Al3 O4 80.62(15) . 3_665 O4 Al3 O6 88.96(12) 3_665 6_655 O4 Al3 O6 87.37(12) . 6_655 O4 Al3 O6 87.37(12) 3_665 5_455 O4 Al3 O6 88.95(12) . 5_455 O6 Al3 O6 175.18(15) 5_455 6_655 Al3 O2 Al2 127.70(11) . . C1 O3 Al2 129.3(2) . . Al2 O1 Al1 128.99(13) . . C1 O4 Al3 135.7(2) . . O3 C1 C2 113.2(4) . . O4 C1 O3 126.0(3) . . O4 C1 C2 119.8(3) . . C21 C26 C25 122.7(3) . . C22 C23 C24 121.8(3) . . O5 C20 C17 119.6(3) . . O6 C20 C17 117.3(3) . . O6 C20 O5 122.9(4) . . C26 C25 C24 117.0(4) . . C23 C22 C21 121.6(4) . . C23 C24 C25 119.4(3) . . C23 C24 C27 125.7(3) . . C25 C24 C27 114.8(3) . . O8 C27 C24 117.6(3) . . O8 C27 O7 127.2(3) . . O7 C27 C24 115.2(3) . . C20 C17 C16 123.6(4) . . C20 C17 C18 120.2(4) . . C16 C17 C18 116.1(4) . . C6 C7 C2 124.4(4) . . C26 C21 C22 117.5(4) . . C26 C21 C12 118.5(3) . . C22 C21 C12 123.7(4) . . C4 C5 C8 122.6(4) . . C4 C5 C6 115.0(3) . . C6 C5 C8 122.5(4) . . C15 C16 C17 121.5(4) . . C13 C8 C5 122.3(4) . . C9 C8 C5 119.2(3) . . C9 C8 C13 116.8(3) . . C7 C2 C1 118.5(4) . . C3 C2 C1 124.3(4) . . C3 C2 C7 117.1(3) . . C19 C18 C17 121.3(4) . . C2 C3 C4 120.5(4) . . C3 C4 C5 121.5(4) . . C10 C14 C19 119.9(4) . . C15 C14 C19 114.4(5) . . C15 C14 C10 124.9(5) . . C7 C6 C5 121.4(4) . . C12 C13 C8 123.5(4) . . C18 C19 C14 122.0(4) . . C11 C10 C14 121.8(3) . . C11 C10 C9 117.8(4) . . C9 C10 C14 120.3(3) . . C16 C15 C14 124.0(5) . . C13 C12 C21 119.7(4) . . C13 C12 C11 119.5(4) . . C11 C12 C21 120.8(3) . . C12 C11 C10 120.4(3) . . C8 C9 C10 121.2(3) . . C27 O8 Al2 135.8(2) . 6_655 C28 O10 Al1 139.5(2) . . C20 O5 Al2 133.7(2) . 5 C20 O6 Al3 135.1(3) . 5 C28 O9 Al2 129.8(2) . . C27 O7 Al1 126.7(3) . 4_564 O10 C28 O9 122.2(3) . . O10 C28 C1G 117.2(3) . . O9 C28 C1G 120.6(3) . . C1G C6G C5G 118.4(4) . . C6G C1G C28 123.0(4) . . C6G C1G C2G 118.3(4) . . C2G C1G C28 118.7(4) . . C6G C5G C4G 122.3(5) . . C3G C2G C1G 120.6(5) . . C5G C4G C4G 121.3(5) . 3_765 C3G C4G C5G 117.3(4) . . C3G C4G C4G 120.3(3) . 3_765 C4G C3G C2G 122.8(5) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.850(2) . Al1 O1 1.850(2) 8_666 Al1 O10 1.877(2) . Al1 O10 1.877(2) 8_666 Al1 O7 1.937(3) 6_645 Al1 O7 1.937(3) 2_645 Al2 O2 1.868(2) . Al2 O3 1.920(2) . Al2 O1 1.848(2) . Al2 O8 1.879(3) 6_645 Al2 O5 1.885(3) 5_455 Al2 O9 1.919(3) . Al3 O2 1.833(2) . Al3 O2 1.833(2) 3_665 Al3 O4 1.903(2) . Al3 O4 1.903(2) 3_665 Al3 O6 1.927(3) 6_655 Al3 O6 1.927(3) 5_455 O3 C1 1.314(4) . O4 C1 1.246(4) . C1 C2 1.481(4) . C26 C25 1.404(5) . C26 C21 1.359(5) . C23 C22 1.339(5) . C23 C24 1.360(5) . C20 C17 1.410(5) . C20 O5 1.335(5) . C20 O6 1.249(4) . C25 C24 1.406(4) . C22 C21 1.381(5) . C24 C27 1.532(5) . C27 O8 1.226(4) . C27 O7 1.285(4) . C17 C16 1.416(6) . C17 C18 1.451(6) . C7 C2 1.385(5) . C7 C6 1.277(4) . C21 C12 1.490(5) . C5 C8 1.477(5) . C5 C4 1.395(5) . C5 C6 1.405(6) . C16 C15 1.330(6) . C8 C13 1.424(5) . C8 C9 1.368(5) . C2 C3 1.328(5) . C18 C19 1.312(6) . C3 C4 1.390(5) . C14 C19 1.477(7) . C14 C10 1.442(6) . C14 C15 1.390(6) . C13 C12 1.341(5) . C10 C11 1.417(5) . C10 C9 1.441(5) . C12 C11 1.387(6) . O8 Al2 1.879(3) 6_655 O10 C28 1.250(4) . O5 Al2 1.885(3) 5 O6 Al3 1.927(3) 5 O9 C28 1.287(4) . O7 Al1 1.937(3) 4_564 C28 C1G 1.480(5) . C6G C1G 1.343(5) . C6G C5G 1.375(6) . C1G C2G 1.384(5) . C5G C4G 1.381(5) . C2G C3G 1.346(6) . C4G C4G 1.535(9) 3_765 C4G C3G 1.291(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 -0.947 -0.896 -0.725 9054.4 9792.1