#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:48:01 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306902 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519532.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_4519532 loop_ _publ_author_name 'Kapustin, Eugene A.' 'Lee, Seungkyu' 'Alshammari, Ahmad S.' 'Yaghi, Omar M.' _publ_section_title ; Molecular Retrofitting Adapts a Metal--Organic Framework to Extreme Pressure ; _journal_issue 6 _journal_name_full 'ACS Central Science' _journal_page_first 662 _journal_page_last 667 _journal_paper_doi 10.1021/acscentsci.7b00169 _journal_volume 3 _journal_year 2017 _chemical_absolute_configuration ad _chemical_formula_moiety 'C34 H21 Al2 O10' _chemical_formula_sum 'C34 H21 Al2 O10' _chemical_formula_weight 643.47 _chemical_name_common 'MOF-520-BPDC_0.64 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 19.1965(10) _cell_length_b 19.1965(10) _cell_length_c 36.699(2) _cell_measurement_reflns_used 5444 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 15.72 _cell_measurement_theta_min 2.25 _cell_volume 13523.8(12) _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 0.744 _diffrn_measured_fraction_theta_max 0.928 _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 0.0642 _diffrn_reflns_av_unetI/netI 0.0828 _diffrn_reflns_Laue_measured_fraction_full 0.744 _diffrn_reflns_Laue_measured_fraction_max 0.928 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 22120 _diffrn_reflns_point_group_measured_fraction_full 0.744 _diffrn_reflns_point_group_measured_fraction_max 0.937 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 15.990 _diffrn_reflns_theta_min 0.835 _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 0.6152 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1512 before and 0.0615 after correction. The Ratio of minimum to maximum transmission is 0.8269. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.632 _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 0.925 _refine_diff_density_min -0.793 _refine_diff_density_rms 0.253 _refine_ls_abs_structure_details ; Flack x determined using 2520 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 1.6(2) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.293 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 424 _refine_ls_number_reflns 9102 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.293 _refine_ls_R_factor_all 0.1385 _refine_ls_R_factor_gt 0.1171 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3053 _refine_ls_wR_factor_ref 0.3270 _reflns_Friedel_coverage 0.779 _reflns_Friedel_fraction_full 0.745 _reflns_Friedel_fraction_max 0.948 _reflns_number_gt 7042 _reflns_number_total 9102 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_003.cif _cod_data_source_block MOF520_BPDC_0.64GPa _cod_original_cell_volume 13523.9(16) _cod_database_code 4519532 _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 0.6152 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 0.64 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 P2_25keV_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 19.1965 19.1965 36.6992 90 90 90 ZERR 8 0.001 0.001 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 L.S. 14 PLAN 20 TEMP 23 BOND ABIN fmap 2 acta REM REM REM WGHT 0.200000 FVAR 0.13092 AL1 4 0.660114 0.339886 0.500000 10.50000 0.02429 0.02429 = 0.01609 -0.00144 -0.00144 0.00092 AL2 4 0.625250 0.401835 0.417142 11.00000 0.02086 0.02383 = 0.02085 -0.00054 -0.00088 0.00063 AL3 4 0.500000 0.500000 0.381880 10.50000 0.02422 0.02161 = 0.01822 0.00000 0.00000 0.00059 O2 3 0.566268 0.477741 0.417001 11.00000 0.02272 0.01929 = 0.01801 -0.00562 0.00185 0.00093 AFIX 43 H2 2 0.570077 0.508177 0.436616 11.00000 -1.20000 AFIX 0 O3 3 0.653933 0.422652 0.368930 11.00000 0.03452 0.04662 = 0.01666 0.00991 0.00443 0.01342 O1 3 0.601807 0.375335 0.464206 11.00000 0.01857 0.02809 = 0.02185 0.00261 0.00109 0.00033 AFIX 43 H1 2 0.555216 0.380442 0.470617 11.00000 -1.20000 AFIX 0 O4 3 0.564073 0.478938 0.343616 11.00000 0.03574 0.04240 = 0.01658 -0.00070 0.00400 0.00845 C1 1 0.624587 0.451360 0.343025 11.00000 0.02901 0.02565 = 0.03054 -0.00505 0.00864 -0.00158 C26 1 0.808711 0.643415 0.146114 11.00000 0.09022 0.05229 = 0.02728 0.01610 0.01259 0.01363 AFIX 43 H26 2 0.809049 0.645466 0.171432 11.00000 1.48458 AFIX 0 C23 1 0.803380 0.639965 0.069923 11.00000 0.08545 0.03351 = 0.02888 0.00320 0.00692 -0.00202 AFIX 43 H23 2 0.801154 0.638553 0.044619 11.00000 0.06937 AFIX 0 C20 1 0.995370 0.151013 0.115679 11.00000 0.03706 0.02966 = 0.01693 -0.00727 0.00281 0.01542 C25 1 0.809505 0.705207 0.125701 11.00000 0.08486 0.02006 = 0.03864 -0.00069 0.00242 0.00762 AFIX 43 H25 2 0.812495 0.747918 0.137559 11.00000 0.13779 AFIX 0 C22 1 0.804267 0.578323 0.090321 11.00000 0.11253 0.03398 = 0.03715 0.00261 0.01487 -0.00343 AFIX 43 H22 2 0.802754 0.535611 0.078389 11.00000 0.03758 AFIX 0 C24 1 0.805884 0.703090 0.088170 11.00000 0.05776 0.03842 = 0.02112 0.00833 0.01018 -0.00060 C27 1 0.808901 0.770224 0.067208 11.00000 0.02259 0.03144 = 0.03152 0.00539 0.00086 -0.00915 C17 1 0.955499 0.214257 0.126909 11.00000 0.04265 0.03891 = 0.03634 0.00798 0.01093 0.01487 C7 1 0.633788 0.486684 0.277329 11.00000 0.05600 0.06541 = 0.03508 0.02180 0.02393 0.02873 AFIX 43 H7 2 0.590759 0.508603 0.279362 11.00000 -1.20000 AFIX 0 C21 1 0.807440 0.580105 0.128939 11.00000 0.08489 0.03285 = 0.03778 0.01023 0.02725 0.02488 C5 1 0.732176 0.453259 0.240518 11.00000 0.09140 0.03907 = 0.04024 0.01385 0.04726 0.02593 C16 1 0.892579 0.207044 0.143508 11.00000 0.05194 0.02944 = 0.06841 0.00311 0.02977 0.00807 AFIX 43 H16 2 0.875121 0.162901 0.148573 11.00000 -1.20000 AFIX 0 C8 1 0.771345 0.453460 0.205809 11.00000 0.09925 0.04063 = 0.03174 0.00979 0.03828 0.02842 C2 1 0.662465 0.452017 0.307810 11.00000 0.03776 0.04216 = 0.02730 0.00455 0.01138 0.01121 C18 1 0.983730 0.280082 0.120509 11.00000 0.05539 0.03017 = 0.05532 -0.00413 0.03624 0.00476 AFIX 43 H18 2 1.026931 0.284751 0.109303 11.00000 -1.20000 AFIX 0 C3 1 0.724640 0.417374 0.303841 11.00000 0.06221 0.06564 = 0.02898 0.02326 0.01607 0.04106 AFIX 43 H3 2 0.742931 0.393064 0.323563 11.00000 -1.20000 AFIX 0 C4 1 0.760803 0.417811 0.271071 11.00000 0.06166 0.07173 = 0.04099 0.01557 0.02169 0.03928 AFIX 43 H4 2 0.803429 0.395091 0.269120 11.00000 0.04973 AFIX 0 C14 1 0.882046 0.333553 0.148378 11.00000 0.09287 0.01687 = 0.05801 0.00292 0.03935 0.01522 C6 1 0.669420 0.488320 0.244242 11.00000 0.08294 0.05895 = 0.02679 0.01643 0.02410 0.03613 AFIX 43 H6 2 0.651082 0.512955 0.224643 11.00000 0.04081 AFIX 0 C13 1 0.770857 0.512205 0.183849 11.00000 0.10688 0.03782 = 0.03625 0.02111 0.04027 0.03165 AFIX 43 H13 2 0.744886 0.550680 0.191102 11.00000 0.06243 AFIX 0 C19 1 0.946581 0.338042 0.131057 11.00000 0.07476 0.02532 = 0.07053 -0.00118 0.02765 0.00506 AFIX 43 H19 2 0.965237 0.381878 0.126455 11.00000 -1.20000 AFIX 0 C10 1 0.844633 0.395020 0.160630 11.00000 0.07401 0.05012 = 0.05271 0.00643 0.04394 0.02724 C15 1 0.854640 0.265712 0.152831 11.00000 0.06164 0.05430 = 0.06784 0.01118 0.03720 0.01342 AFIX 43 H15 2 0.809991 0.260377 0.162262 11.00000 0.04840 AFIX 0 C12 1 0.808315 0.515563 0.150977 11.00000 0.09678 0.04709 = 0.04463 0.01317 0.04176 0.03225 C11 1 0.841099 0.455778 0.139091 11.00000 0.09316 0.04566 = 0.04945 0.01874 0.04378 0.02656 AFIX 43 H11 2 0.861547 0.455528 0.116118 11.00000 -1.20000 AFIX 0 C9 1 0.809199 0.396475 0.194320 11.00000 0.08985 0.03935 = 0.05861 0.02479 0.05084 0.02664 AFIX 43 H9 2 0.811461 0.357527 0.209345 11.00000 -1.20000 AFIX 0 O8 3 0.813775 0.824784 0.086353 11.00000 0.03143 0.02541 = 0.02447 -0.00210 0.00354 -0.00839 O10 3 0.730491 0.401572 0.485386 11.00000 0.01956 0.05329 = 0.02047 0.00142 -0.00017 -0.00782 O5 3 1.055130 0.159574 0.101995 11.00000 0.03256 0.02147 = 0.03606 -0.00197 0.01257 0.00339 O6 3 0.966076 0.092542 0.120674 11.00000 0.03225 0.01904 = 0.03897 -0.00097 0.00629 -0.00156 O9 3 0.705172 0.455609 0.433153 11.00000 0.02757 0.03732 = 0.03574 0.00755 -0.00730 -0.00839 O7 3 0.806749 0.768763 0.032971 11.00000 0.04796 0.03219 = 0.01641 0.00411 -0.00407 -0.00967 C28 1 0.746605 0.437808 0.457384 11.00000 0.02437 0.04479 = 0.03646 -0.01457 -0.00457 -0.00953 C6G 1 0.848132 0.489318 0.425330 11.00000 0.02827 0.09284 = 0.06851 0.02538 -0.00600 -0.01470 AFIX 43 H6G 2 0.820239 0.497944 0.405107 11.00000 -1.20000 AFIX 0 C1G 1 0.819979 0.460284 0.454896 11.00000 0.02411 0.07941 = 0.05041 0.01956 0.00651 -0.00992 C5G 1 0.919631 0.507256 0.424136 11.00000 0.03524 0.13913 = 0.06318 0.04010 -0.00448 -0.03816 AFIX 43 H5G 2 0.938722 0.528620 0.403702 11.00000 -1.20000 AFIX 0 C2G 1 0.864501 0.445462 0.485686 11.00000 0.03287 0.20090 = 0.06635 0.05361 -0.02535 -0.04750 AFIX 43 H2G 2 0.846815 0.423421 0.506269 11.00000 -1.20000 AFIX 0 C4G 1 0.960531 0.492006 0.454411 11.00000 0.01988 0.14064 = 0.09333 -0.01193 0.00615 -0.02736 C3G 1 0.932195 0.464166 0.484047 11.00000 0.03153 0.19919 = 0.06022 0.02986 -0.00778 -0.03750 AFIX 43 H3G 2 0.960083 0.457300 0.504455 11.00000 -1.20000 AFIX 0 HKLF 4 REM P2_25keV_0m in P42212 #94 REM R1 = 0.1171 for 7042 Fo > 4sig(Fo) and 0.1385 for all 9102 data REM 424 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.925, deepest hole -0.793, 1-sigma level 0.253 Q1 1 0.9354 0.7880 0.2122 11.00000 0.05 0.92 Q2 1 0.7812 0.6000 0.3447 11.00000 0.05 0.87 Q3 1 1.0264 0.1867 0.2197 11.00000 0.05 0.87 Q4 1 0.5015 0.6637 0.2789 11.00000 0.05 0.86 Q5 1 0.6441 0.5971 0.4450 11.00000 0.05 0.84 Q6 1 0.8538 0.3067 0.3723 11.00000 0.05 0.83 Q7 1 0.6798 0.6131 0.4326 11.00000 0.05 0.81 Q8 1 1.0176 0.2277 0.2411 11.00000 0.05 0.81 Q9 1 1.0000 0.5000 0.5762 10.50000 0.05 0.80 Q10 1 0.4567 0.3265 0.4763 11.00000 0.05 0.77 Q11 1 0.4477 0.3604 0.4708 11.00000 0.05 0.75 Q12 1 1.0231 0.2564 0.2184 11.00000 0.05 0.74 Q13 1 0.5966 0.3001 0.2065 11.00000 0.05 0.73 Q14 1 0.5000 0.5000 0.5000 10.25000 0.05 0.71 Q15 1 1.0577 0.6796 0.3776 11.00000 0.05 0.70 Q16 1 0.7407 0.5899 0.3848 11.00000 0.05 0.67 Q17 1 0.4403 0.2619 0.4692 11.00000 0.05 0.67 Q18 1 0.5258 0.3092 0.2183 11.00000 0.05 0.66 Q19 1 1.0000 0.5000 0.5452 10.50000 0.05 0.66 Q20 1 0.9376 0.6372 0.3654 11.00000 0.05 0.63 ; _shelx_res_checksum 78905 _shelx_hkl_file ; -1 0 0 0.05 0.06 1 0 0 0.05 0.06 1 1 0 513.83 26.59 -1 -1 0 523.11 26.59 -2 0 0 52.75 2.69 2 0 0 48.30 2.68 2 1 0 528.54 27.23 -2 -1 0 532.31 27.23 -2 -2 0 166.19 9.53 2 2 0 200.97 9.56 3 0 0 0.31 0.23 -3 0 0 -0.25 0.20 3 1 0 2.83 0.38 3 -1 0 2.56 0.38 -3 -1 0 2.46 0.34 -2 -3 0 381.74 20.09 3 2 0 408.06 20.09 2 3 0 393.46 20.14 -3 -2 0 371.29 20.03 3 3 0 19.15 1.32 -3 -3 0 18.33 1.28 4 0 0 -0.09 0.26 -4 0 0 -0.01 0.33 4 1 0 0.07 0.29 -4 -1 0 0.98 0.32 4 -1 0 0.48 0.32 4 2 0 178.98 9.29 -4 -2 0 175.04 9.28 3 4 0 96.32 5.11 -4 -3 0 89.74 4.94 4 3 0 94.00 5.03 -3 -4 0 87.28 4.98 4 4 0 7.36 0.92 -4 -4 0 8.18 0.94 5 0 0 -0.59 0.38 -5 0 0 0.05 0.36 -5 -1 0 299.45 15.90 5 1 0 325.67 15.96 5 -1 0 293.54 15.93 5 2 0 55.74 3.26 -5 -2 0 59.77 3.26 -3 -5 0 1.68 0.58 -5 -3 0 1.06 0.45 5 3 0 0.68 0.59 5 4 0 19.39 1.52 4 5 0 19.78 1.74 -5 -4 0 17.84 1.35 -4 -5 0 18.54 1.46 5 5 0 146.56 7.47 -5 -5 0 125.14 7.33 6 0 0 217.93 11.95 -6 0 0 236.72 11.96 6 1 0 703.05 33.26 -6 -1 0 613.34 33.16 6 -1 0 613.16 33.20 6 2 0 167.49 8.90 -6 -2 0 167.11 8.89 6 3 0 137.43 7.13 -6 -3 0 124.87 7.04 -6 -4 0 8.34 0.94 -4 -6 0 7.61 1.06 6 4 0 10.05 1.24 -5 -6 0 8.62 1.11 -6 -5 0 10.04 1.12 5 6 0 9.41 1.26 6 5 0 10.91 1.28 6 6 0 1.40 0.78 -6 -6 0 0.14 0.57 -7 0 0 -0.33 0.51 7 0 0 -0.20 0.61 7 -1 0 70.02 4.10 -7 -1 0 71.21 4.05 7 1 0 73.78 4.14 -7 -2 0 43.79 2.68 7 2 0 44.87 2.78 -7 -3 0 70.52 4.05 7 3 0 71.13 4.13 -4 -7 0 80.72 4.76 7 4 0 82.91 4.79 -7 -4 0 81.02 4.61 7 5 0 12.63 1.48 -5 -7 0 8.92 1.13 -7 -5 0 10.67 1.16 7 6 0 380.75 18.94 6 7 0 351.55 19.01 -6 -7 0 350.46 18.77 -7 -6 0 346.49 18.67 -7 -7 0 140.85 7.66 7 7 0 136.93 7.89 -8 0 0 78.96 4.44 8 0 0 74.91 4.46 8 -1 0 29.91 2.09 8 1 0 27.36 2.08 -8 -1 0 27.17 1.96 -8 -2 0 235.70 12.14 8 2 0 222.32 12.18 -8 -3 0 44.17 2.79 8 3 0 44.73 2.88 8 4 0 73.65 4.48 -8 -4 0 76.34 4.35 -8 -5 0 0.75 0.68 8 5 0 0.22 0.94 -5 -8 0 -0.69 0.77 -6 -8 0 91.62 5.26 8 6 0 95.17 5.47 -8 -6 0 86.30 5.11 -8 -7 0 250.86 13.20 -7 -8 0 243.83 13.32 8 7 0 250.36 13.50 8 8 0 2.97 1.27 -8 -8 0 2.44 0.89 -9 0 0 -0.34 0.70 9 0 0 0.03 0.82 -9 -1 0 92.64 5.37 9 -1 0 94.54 5.47 9 1 0 99.49 5.54 -9 -2 0 145.57 7.99 9 2 0 148.60 8.11 -9 -3 0 32.52 2.29 9 3 0 31.28 2.39 -9 -4 0 206.34 11.32 9 4 0 216.58 11.48 9 5 0 234.64 12.72 -9 -5 0 242.04 12.49 -5 -9 0 224.29 12.63 -6 -9 0 39.01 2.73 -9 -6 0 39.20 2.56 9 6 0 29.81 2.82 9 7 0 2.39 1.25 -7 -9 0 4.64 1.20 -9 -7 0 3.35 0.90 -9 -8 0 13.60 1.53 8 9 0 18.67 2.42 9 8 0 17.12 2.06 -8 -9 0 12.60 1.61 9 9 0 115.27 6.96 -9 -9 0 106.66 6.29 -10 0 0 0.29 0.75 10 0 0 2.38 1.01 -10 -1 0 30.36 2.31 10 1 0 32.39 2.44 10 -1 0 32.04 2.50 -10 -2 0 22.57 1.88 10 2 0 25.12 2.13 -10 -3 0 213.79 11.65 10 3 0 221.95 11.79 -10 -4 0 0.11 0.72 10 4 0 0.36 0.91 10 5 0 2.42 1.37 -10 -5 0 2.24 0.86 10 6 0 1.18 1.22 -10 -6 0 1.19 0.86 -6 -10 0 0.49 0.93 -10 -7 0 13.30 1.61 -7 -10 0 13.33 1.57 10 7 0 12.98 1.96 -10 -8 0 73.01 4.20 -8 -10 0 58.00 4.39 10 8 0 73.30 4.77 -9 -10 0 45.08 3.30 -10 -9 0 45.10 3.12 9 10 0 46.03 4.22 10 9 0 45.89 3.91 10 10 0 11.56 2.38 -10 -10 0 12.07 1.58 -11 0 0 0.34 1.03 11 0 0 0.86 0.97 11 -1 0 -0.21 0.98 11 1 0 1.50 1.07 -11 -1 0 0.10 0.95 11 2 0 47.26 3.23 -11 -2 0 43.47 3.00 11 3 0 6.57 1.26 -11 -3 0 6.59 1.15 11 4 0 3.88 1.18 -11 -4 0 3.65 1.00 11 5 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6.40 1.37 -11 -4 -3 7.66 1.25 -11 -5 3 30.32 2.11 11 5 3 25.56 2.94 -5 -11 3 29.38 2.36 11 5 -3 26.84 2.42 -11 -5 -3 19.86 2.38 11 6 3 10.53 2.06 -11 -6 3 12.67 1.48 -6 -11 3 11.69 1.38 -11 -6 -3 10.81 1.61 11 6 -3 13.25 1.74 11 7 3 12.67 2.28 -11 -7 3 9.63 1.20 -7 -11 -3 12.36 1.91 11 7 -3 7.77 1.64 -7 -11 3 11.32 1.54 -11 -7 -3 8.62 1.34 -8 -11 -3 2.04 1.32 11 8 3 6.15 2.09 -11 -8 3 0.50 0.86 -11 -8 -3 0.27 1.04 11 8 -3 1.18 1.39 -8 -11 3 1.65 0.94 -11 -9 3 1.34 0.93 11 9 3 4.05 1.95 -9 -11 -3 3.20 1.66 -9 -11 3 2.16 0.87 11 9 -3 2.40 1.59 -11 -9 -3 1.71 1.32 11 10 3 15.98 3.09 -11 -10 3 14.96 1.83 -10 -11 -3 17.94 2.47 10 11 -3 13.67 2.38 11 10 -3 14.38 2.46 -10 -11 3 14.56 1.75 -11 -10 -3 17.01 2.12 11 11 -3 15.29 2.42 -11 -11 -3 13.08 2.10 11 11 3 14.58 2.88 -11 -11 3 15.64 1.83 12 0 -3 107.36 6.46 12 0 3 112.03 6.66 -12 0 -3 113.31 6.45 -12 1 -3 14.17 1.83 12 1 3 16.02 1.98 12 -1 3 17.64 2.16 12 1 -3 17.30 2.00 -12 -1 -3 14.92 1.71 -12 2 -3 18.14 2.12 12 2 3 20.39 2.37 12 -2 3 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4 39.13 2.62 -4 3 -4 39.07 2.29 3 -4 4 32.44 2.19 -4 -3 4 36.76 2.12 -3 -4 -4 40.71 3.35 -3 -4 4 39.04 2.08 4 3 -4 38.07 2.15 -4 -3 -4 38.31 2.52 4 -3 4 43.64 2.35 4 4 -4 109.68 5.53 4 -4 4 110.23 5.64 -4 -4 -4 98.45 5.89 -4 -4 4 97.87 5.46 5 0 4 0.17 0.48 -5 0 -4 0.54 0.50 5 1 4 404.66 20.32 -5 1 -4 406.75 20.21 -5 -1 -4 383.24 20.20 5 -1 4 359.17 20.18 -5 2 -4 5.52 0.70 5 2 4 4.49 0.90 -5 -2 -4 5.06 0.81 5 2 -4 5.16 0.62 5 -2 4 4.53 0.74 -2 -5 4 5.96 0.58 5 3 4 233.20 12.20 -5 3 -4 241.49 12.01 3 5 -4 244.83 11.88 -5 -3 4 216.51 11.83 5 -3 4 245.94 12.02 -5 -3 -4 225.69 12.18 -3 -5 4 224.66 11.78 5 3 -4 193.78 11.87 -4 -5 -4 130.65 7.60 4 5 -4 143.35 7.23 -5 -4 4 126.56 7.14 5 4 4 137.06 7.64 5 -4 4 149.86 7.35 -5 -4 -4 130.30 7.51 5 4 -4 137.93 7.19 -4 -5 4 133.25 7.12 -5 -5 -4 16.13 1.76 5 5 -4 15.97 1.35 -5 -5 4 18.48 1.18 5 5 4 21.45 2.29 -6 0 -4 381.72 19.90 6 0 4 381.26 19.92 -6 1 -4 3.99 0.69 6 1 4 5.09 0.83 -6 -1 -4 3.79 0.76 6 -1 4 3.48 0.77 -6 2 -4 14.68 1.18 6 2 4 15.48 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6.85 0.86 5 -3 10 9.60 1.22 -5 -3 -10 6.83 1.45 -3 5 -10 6.96 0.86 4 -5 10 26.63 1.86 5 4 10 29.09 3.13 -5 4 -10 24.29 1.90 -4 5 -10 23.60 1.76 5 -4 10 27.33 2.02 -5 -4 -10 27.01 2.72 5 5 -10 0.17 0.27 5 -5 10 0.12 0.67 -5 5 -10 0.43 0.58 0 -6 10 1.18 0.47 6 0 10 0.33 1.02 0 6 -10 1.10 0.30 -6 0 -10 0.16 0.71 -6 1 -10 158.30 8.60 6 1 10 146.60 8.80 1 -6 10 160.61 8.28 1 6 -10 156.60 8.08 -1 6 -10 160.12 8.20 6 -1 10 159.48 8.79 -6 -1 -10 150.87 8.79 2 -6 10 12.25 1.15 6 2 10 11.53 1.90 -6 2 -10 11.96 1.42 -6 -2 -10 12.56 1.72 -2 6 -10 13.34 1.00 6 -2 10 12.93 1.68 -6 3 -10 57.23 3.53 3 -6 10 60.23 3.36 6 3 10 49.89 4.06 6 -3 10 61.67 3.71 -6 -3 -10 59.36 3.97 -3 6 -10 56.48 3.28 4 -6 10 16.67 1.45 4 6 -10 17.38 0.98 6 4 10 12.44 2.34 -6 4 -10 17.44 1.60 -6 -4 -10 17.81 2.07 6 -4 10 17.25 1.78 -4 6 -10 15.04 1.29 -6 5 -10 72.34 4.24 5 6 -10 75.22 3.91 5 -6 10 74.90 4.30 6 5 10 73.70 5.28 6 -5 10 78.29 4.37 6 5 -10 68.23 3.97 -6 -5 -10 73.05 4.97 -5 6 -10 71.87 4.20 6 6 -10 78.42 4.21 -6 6 -10 75.66 4.53 -6 -6 -10 79.99 5.36 6 -6 10 78.47 4.61 -7 0 -10 39.63 2.95 7 0 10 38.07 3.17 0 -7 10 44.70 2.40 7 1 10 174.54 10.80 -7 1 -10 190.85 10.54 1 -7 10 210.39 10.22 7 -1 10 200.72 10.87 -7 -1 -10 195.54 10.72 -1 -7 10 194.37 10.11 -7 2 -10 98.48 5.67 2 -7 10 96.65 5.26 7 2 10 88.66 5.93 7 -2 10 97.04 5.78 -7 -2 -10 103.19 5.96 -7 3 -10 54.23 3.67 7 3 10 62.22 4.30 3 -7 10 58.06 3.43 -7 -3 -10 60.74 4.11 -3 7 -10 58.13 3.38 7 -3 10 63.37 3.82 -7 4 -10 46.97 3.25 4 -7 10 52.13 3.16 7 4 10 46.81 4.00 7 -4 10 51.12 3.34 -4 7 -10 53.51 3.11 -7 -4 -10 52.47 3.90 5 7 -10 123.53 6.41 7 5 10 118.24 7.67 -7 5 -10 122.74 6.77 5 -7 10 115.61 6.74 7 5 -10 113.02 6.50 7 -5 10 127.85 6.90 -5 7 -10 129.71 6.78 -7 -5 -10 124.68 7.30 6 7 -10 8.24 0.83 -7 6 -10 9.03 1.24 7 6 10 6.82 2.03 6 -7 10 8.31 1.18 -6 7 -10 11.46 1.35 7 -6 10 5.37 1.17 -7 -6 -10 8.56 1.80 7 6 -10 7.99 0.93 7 7 -10 0.17 0.50 -7 -7 -10 -0.84 1.34 -7 7 -10 0.37 0.88 7 -7 10 0.33 0.84 0 -8 10 41.26 2.20 -8 0 -10 37.59 2.82 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11 -1.1030 -0.0136 18 2 12 -1.5995 -4.1305 18 2 13 4.2763 -2.7850 18 2 14 -2.6409 -0.8922 18 2 15 -0.0952 -0.8653 18 2 16 1.4046 1.0193 18 2 17 0.1707 -6.0532 18 2 18 3.1977 -4.8361 18 2 19 -0.1522 -0.2230 18 2 20 -1.0777 -2.5564 18 2 21 0.0487 0.8702 18 3 0 -0.9536 -0.0000 18 3 1 0.4769 1.1306 18 3 3 -2.9580 -1.8646 18 3 4 -1.3202 -0.8179 18 3 5 -2.7426 -2.1192 18 3 6 -3.8852 2.6636 18 3 7 3.0772 3.9672 18 3 8 -1.7852 1.3798 18 3 9 -1.9078 -0.8135 18 3 10 2.5201 1.8506 18 3 11 -1.9566 3.2003 18 3 12 -2.3174 -0.3860 18 3 13 -0.9602 2.8445 18 3 14 -2.8513 1.5204 18 3 15 1.8383 -1.5942 18 3 16 -2.0146 4.2806 18 3 17 0.2275 -0.2563 18 3 18 0.0590 -2.1656 18 3 19 -1.9334 2.6843 18 3 20 1.2436 1.8457 18 3 21 3.2600 -2.0438 18 4 0 -0.6463 -0.0000 18 4 1 7.2619 5.9934 18 4 2 -0.1793 4.1916 18 4 3 2.8107 -2.4553 18 4 4 0.7951 1.1658 18 4 5 6.1306 4.9329 18 4 6 2.9894 -0.0730 18 4 7 5.0064 -4.1873 18 4 8 -1.9800 1.6387 18 4 9 1.3343 -0.3703 18 4 10 -1.6133 -0.3110 18 4 11 -1.3524 -1.0756 18 4 12 -3.4157 -0.0280 18 4 13 -0.7807 0.0755 18 4 14 -0.7975 0.1369 18 4 15 2.9268 2.2114 18 4 16 -1.5211 0.2519 18 4 17 -0.1537 -2.5603 18 4 18 -0.9454 0.3049 18 4 19 6.6618 -1.0979 18 4 20 -0.9011 0.0368 18 5 0 -1.3968 -0.0000 18 5 1 -5.1096 2.5176 18 5 2 -1.9619 1.3462 18 5 3 1.9164 -0.8997 18 5 4 -0.4794 -0.5302 18 5 5 -2.1734 0.1730 18 5 6 3.3500 -0.6025 18 5 7 -2.0605 -2.8990 18 5 8 -0.8378 0.6092 18 5 9 2.5222 -0.7976 18 5 10 3.1051 -1.7882 18 5 11 1.7869 -1.0992 18 5 12 4.8163 5.2360 18 5 13 1.8612 -0.0315 18 5 14 -0.7244 -2.3664 18 5 15 -0.7595 -6.0498 18 5 16 1.0752 3.1285 18 5 17 -3.5635 5.6351 18 5 18 -1.9193 3.0769 18 5 19 2.8281 -0.1994 18 6 0 5.4585 0.0000 18 6 1 1.0735 -1.3050 18 6 2 1.1206 0.3075 18 6 3 1.7109 0.8639 18 6 4 4.0268 -2.4540 18 6 5 1.2670 -0.8429 18 6 6 -0.3978 0.5255 18 6 7 1.4651 -2.1417 18 6 8 -0.3863 0.3035 18 6 9 -0.0199 1.0182 18 6 10 -0.0114 1.5511 18 6 11 -2.1522 2.7006 18 6 12 -0.3282 -1.6234 18 6 13 -3.2784 1.0180 18 6 14 3.9206 1.2808 18 6 15 -0.1331 4.1387 18 6 16 -0.8253 -3.4917 18 6 17 -1.9050 0.7099 18 6 18 2.4681 -2.9207 18 7 0 0.2608 -0.0000 18 7 1 -1.3928 -1.7574 18 7 2 -2.2402 2.9230 18 7 3 -1.5430 -1.2841 18 7 4 -3.5448 -3.2184 18 7 5 -2.6955 -0.3182 18 7 6 2.7164 -0.0893 18 7 7 0.0524 2.3811 18 7 8 0.2986 -1.7226 18 7 9 -2.4612 -0.3074 18 7 10 0.0927 -1.6146 18 7 11 -0.8674 2.7868 18 7 12 4.8224 2.7677 18 7 13 1.8132 3.0490 18 7 14 -1.6147 -3.6292 18 7 15 0.4924 -0.7106 18 7 16 1.4897 2.2427 18 7 17 -2.2468 0.3209 18 8 0 1.5937 0.0000 18 8 1 2.3788 -1.2939 18 8 2 1.3969 0.6879 18 8 3 -1.5314 -3.1272 18 8 4 -0.3666 -0.3387 18 8 5 -0.0556 0.2056 18 8 6 -0.4149 4.0203 18 8 7 0.2540 1.0526 18 8 8 4.0652 -0.6157 18 8 9 2.4101 2.0897 18 8 10 2.7327 3.4569 18 8 11 -0.0634 -0.2192 18 8 12 1.8322 2.5157 18 8 13 0.0360 -2.9881 18 8 14 -0.1604 1.7494 18 8 15 1.0975 -2.5215 18 9 0 1.8623 -0.0000 18 9 1 -5.1717 0.4670 18 9 2 -1.3936 -0.3213 18 9 3 1.2187 0.2991 18 9 4 2.3620 -1.9544 18 9 5 0.1542 -2.8250 18 9 6 0.2231 -1.2551 18 9 7 -1.7710 2.2085 18 9 8 -3.8439 -1.6192 18 9 9 3.6106 0.0454 18 9 10 -1.7349 -0.7092 18 9 11 1.1635 -0.2036 18 9 12 -5.6223 1.0659 18 9 13 -1.3427 -0.6350 18 10 0 1.3829 -0.0000 18 10 1 0.6688 1.0898 18 10 2 -0.0310 1.0892 18 10 3 -0.9927 -0.7011 18 10 4 2.1523 -0.4128 18 10 5 -0.2199 -0.7235 18 10 6 -2.2474 -0.9282 18 10 7 0.2163 1.2194 18 10 8 -0.3608 -0.1349 18 10 9 -0.9972 0.2319 18 10 10 -1.2019 0.2401 18 11 0 1.4834 -0.0000 18 11 1 0.0115 -0.5491 18 11 2 1.4952 -0.1356 18 11 3 -2.0013 1.6534 18 11 4 1.3054 -0.0232 18 11 5 -0.0581 3.0172 19 0 1 0.4452 0.0000 19 0 2 -0.0000 -1.7920 19 0 3 -3.7376 0.0000 19 0 4 0.0000 1.0299 19 0 5 1.4070 0.0000 19 0 6 -0.0000 -5.8256 19 0 7 -1.5681 0.0000 19 0 8 0.0000 1.1066 19 0 9 0.7154 -0.0000 19 0 10 -0.0000 -2.5983 19 0 11 -1.6049 0.0000 19 0 12 0.0000 5.0339 19 0 13 -2.2407 -0.0000 19 0 14 0.0000 2.9526 19 0 15 -3.1145 -0.0000 19 0 16 0.0000 1.6461 19 0 17 1.5692 -0.0000 19 0 18 -0.0000 -1.7414 19 1 0 -7.8167 -0.0000 19 1 1 0.2211 -6.9931 19 1 2 -6.4043 -1.6362 19 1 3 0.8172 -2.7343 19 1 4 -2.1544 -1.3257 19 1 5 -0.1349 -5.1702 19 1 6 -1.6226 2.6819 19 1 7 -0.1442 -0.5136 19 1 8 1.7641 1.3674 19 1 9 -0.3934 -4.7278 19 1 10 2.8733 0.5085 19 1 11 3.9593 0.7744 19 1 12 -0.1309 -4.3205 19 1 13 3.2826 -2.0597 19 1 14 4.6167 -3.0529 19 1 15 3.9787 -3.1077 19 1 16 1.7814 -0.3797 19 1 17 -0.8600 -0.3208 19 1 18 2.5754 -0.5082 19 2 0 1.8711 -0.0000 19 2 1 0.3542 -3.3383 19 2 2 -2.3437 5.5525 19 2 3 3.0846 3.3821 19 2 4 7.4401 0.9945 19 2 5 -0.4053 -2.6787 19 2 6 2.5384 5.0781 19 2 7 -0.1753 -1.9611 19 2 8 0.3036 -4.7719 19 2 9 -2.2706 -4.5498 19 2 10 1.1028 1.4886 19 2 11 -2.4672 1.3106 19 2 12 -0.9245 -1.6456 19 2 13 1.1699 1.0597 19 2 14 0.1822 1.0361 19 2 15 1.5590 1.3898 19 2 16 -0.9920 1.4825 19 2 17 -3.2993 2.3195 19 2 18 2.1061 -1.0564 19 3 0 -1.3182 0.0000 19 3 1 -1.7026 0.4549 19 3 2 1.4186 -1.5119 19 3 3 -1.1855 0.6577 19 3 4 -1.9640 1.8991 19 3 5 0.3237 -3.9249 19 3 6 -1.0594 -3.5137 19 3 7 -0.0691 -0.1239 19 3 8 3.5472 -0.2454 19 3 9 -0.3318 -0.0023 19 3 10 0.0406 1.0858 19 3 11 -0.4144 2.9749 19 3 12 3.8967 2.7722 19 3 13 2.2148 1.4464 19 3 14 -2.1958 -1.3087 19 3 15 2.6556 -0.4156 19 3 16 -4.7402 -3.1319 19 3 17 0.7684 0.4133 19 4 0 -2.8567 -0.0000 19 4 1 -3.3669 2.2751 19 4 2 -6.4497 -0.4120 19 4 3 -3.1455 -1.1502 19 4 4 -0.7830 1.5857 19 4 5 -2.4246 1.5481 19 4 6 -3.4013 1.3147 19 4 7 -4.3543 4.2998 19 4 8 3.4329 -0.2166 19 4 9 -0.6950 -1.5432 19 4 10 -4.3439 0.0981 19 4 11 1.3833 -1.0466 19 4 12 -1.7892 -1.6250 19 4 13 -0.9658 1.3612 19 4 14 -4.7602 -0.5995 19 4 15 3.2918 -1.1876 19 4 16 -1.0945 -2.3568 19 5 0 2.1103 0.0000 19 5 1 1.1331 -3.9789 19 5 2 -1.4364 -2.9111 19 5 3 2.2258 -0.1900 19 5 4 2.6835 4.0234 19 5 5 -4.6302 2.9665 19 5 6 -2.0839 -1.7904 19 5 7 -0.8968 -1.8051 19 5 8 -0.3467 2.9415 19 5 9 3.5122 -3.6449 19 5 10 0.7787 4.2266 19 5 11 -0.0859 -2.3105 19 5 12 -3.5560 -1.9530 19 5 13 1.6089 -2.4116 19 5 14 0.9916 3.4530 19 5 15 5.0028 3.9461 19 6 0 0.5527 0.0000 19 6 1 2.3007 -1.8755 19 6 2 3.7447 2.1064 19 6 3 -2.0999 -5.2839 19 6 4 0.7714 -2.4574 19 6 5 0.6410 2.6751 19 6 6 5.5121 1.2767 19 6 7 1.8184 -2.3648 19 6 8 -1.0345 2.8326 19 6 9 0.5006 1.7920 19 6 10 0.8305 -1.2183 19 6 11 -1.4918 1.1676 19 6 12 1.4606 -1.2660 19 6 13 -0.4651 2.0479 19 6 14 -5.5229 -0.5224 19 7 0 3.7632 -0.0000 19 7 1 -1.0186 0.1731 19 7 2 0.1533 -0.7353 19 7 3 4.6954 -2.6506 19 7 4 0.5838 -0.0567 19 7 5 -2.8615 5.0331 19 7 6 1.0375 -0.7656 19 7 7 -0.9473 -6.0703 19 7 8 -0.1369 -0.0327 19 7 9 -0.8665 1.7057 19 7 10 0.7893 -2.3924 19 7 11 -0.4706 -1.8365 19 7 12 -1.1142 -0.9478 19 8 0 -1.1516 0.0000 19 8 1 -0.2705 3.3721 19 8 2 1.4489 -0.5842 19 8 3 -0.3867 1.0839 19 8 4 0.6690 -2.1034 19 8 5 1.9236 -1.9781 19 8 6 0.9499 0.8359 19 8 7 -0.7385 1.8429 19 8 8 1.4674 -2.4389 19 8 9 0.2231 0.7097 19 8 10 -0.3394 1.7022 19 9 0 2.6716 0.0000 19 9 1 -2.7402 -1.2844 19 9 2 0.4837 -0.4208 19 9 3 -1.3846 -1.5843 19 9 4 -1.4193 2.9614 19 9 5 -1.2246 0.9262 19 9 6 -0.9393 0.1696 20 0 0 2.7477 0.0000 20 0 1 -0.0000 -0.1359 20 0 2 2.3514 0.0000 20 0 3 -0.0000 -3.5553 20 0 4 -1.2384 0.0000 20 0 5 0.0000 0.7352 20 0 6 8.6564 0.0000 20 0 7 0.0000 1.8410 20 0 8 -0.0625 0.0000 20 0 9 -0.0000 -0.5116 20 0 10 2.3921 0.0000 20 0 11 0.0000 4.1577 20 0 12 -1.5390 0.0000 20 0 13 -0.0000 -3.4783 20 0 14 2.1460 -0.0000 20 1 0 -4.7419 -0.0000 20 1 1 -0.8371 -2.9485 20 1 2 1.2845 1.5811 20 1 3 -2.0089 -2.1758 20 1 4 -2.7306 0.5322 20 1 5 -0.3354 -5.8885 20 1 6 -2.9703 1.1187 20 1 7 -6.8317 -0.3463 20 1 8 -3.5767 1.9259 20 1 9 2.7869 -1.4374 20 1 10 -0.4226 -0.9220 20 1 11 0.6951 3.6408 20 1 12 -1.6831 3.5651 20 1 13 -2.1983 -0.9120 20 1 14 0.0782 -0.0809 20 2 0 -1.3039 -0.0000 20 2 1 1.5570 0.5080 20 2 2 1.6881 -0.5636 20 2 3 4.4682 -1.7425 20 2 4 -1.7855 0.7931 20 2 5 0.7766 -4.2276 20 2 6 4.0649 -1.1932 20 2 7 0.5944 0.1876 20 2 8 1.8132 4.6337 20 2 9 0.1183 -0.5842 20 2 10 -2.6920 -2.1809 20 2 11 2.2960 -4.7053 20 2 12 0.0738 0.0064 20 2 13 3.6623 -7.1978 20 3 0 -1.5770 0.0000 20 3 1 -2.8673 -2.6662 20 3 2 -1.4589 3.5583 20 3 3 5.0778 -0.8651 20 3 4 -4.4625 -2.7010 20 3 5 -1.4397 -2.8552 20 3 6 -2.3958 4.5976 20 3 7 -3.4750 -0.0867 20 3 8 -3.6024 -5.8368 20 3 9 -1.7184 2.6983 20 3 10 -0.8407 0.7949 20 3 11 -0.4755 -0.5949 20 3 12 -1.5945 1.4784 20 4 0 2.8579 -0.0000 20 4 1 -0.2572 0.6964 20 4 2 -3.4748 3.8749 20 4 3 -1.5505 -2.5281 20 4 4 -0.6649 3.8085 20 4 5 -1.6740 -0.6989 20 4 6 4.3797 -4.0479 20 4 7 1.3182 -3.6977 20 4 8 -0.0351 2.0774 20 4 9 0.1167 3.5310 20 4 10 0.5448 -2.0616 20 4 11 0.8980 0.0144 20 5 0 -3.0794 -0.0000 20 5 1 0.0645 1.0587 20 5 2 0.4915 1.7964 20 5 3 -2.8502 -1.0169 20 5 4 0.0856 1.1052 20 5 5 5.0966 0.8904 20 5 6 -1.4241 3.8783 20 5 7 -4.5654 -1.6674 20 5 8 0.7531 0.2795 20 5 9 2.1408 -1.7003 20 5 10 -0.0005 1.8776 20 6 0 4.2390 0.0000 20 6 1 -2.2599 -0.2209 20 6 2 -5.2391 3.2315 20 6 3 -2.1279 1.8733 20 6 4 -0.0811 0.5740 20 6 5 1.5887 -0.1440 20 6 6 -1.8529 2.6119 20 6 7 -0.4829 -1.6134 20 6 8 0.3392 -2.1146 20 7 0 2.0642 -0.0000 20 7 1 1.2377 -0.2204 20 7 2 -1.1649 -1.0400 20 7 3 1.4951 2.9967 20 7 4 0.4505 -5.7392 21 0 1 -6.9124 0.0000 21 0 2 0.0000 2.7751 21 0 3 2.6984 -0.0000 21 0 4 0.0000 5.3071 21 0 5 -0.7598 0.0000 21 0 6 -0.0000 -3.5804 21 0 7 1.6922 0.0000 21 1 0 6.2769 0.0000 21 1 1 0.1834 2.6141 21 1 2 -2.2734 -2.1966 21 1 3 2.3217 -0.7130 21 1 4 1.7055 1.9235 21 1 5 0.9645 0.7422 21 1 6 -0.0998 1.9302 21 2 0 2.0989 -0.0000 21 2 1 1.5195 0.4276 21 2 2 -7.5985 -1.4676 21 2 3 5.9861 -3.3471 21 2 4 -3.1018 6.3802 21 2 5 -3.2582 2.6090 21 3 0 5.6591 -0.0000 21 3 1 3.4705 -4.4775 21 3 2 2.0967 1.1717 21 3 3 3.0530 -3.4757 21 3 4 0.1133 -1.2562 0 0 0 0.0 0.0 ; _shelx_fab_checksum 11383 _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 0.66011(12) 0.33989(12) 0.5000 0.0216(8) Uani 1 2 d S T P . . Al2 Al 0.62525(12) 0.40184(12) 0.41714(7) 0.0218(6) Uani 1 1 d . . . . . Al3 Al 0.5000 0.5000 0.38188(10) 0.0214(8) Uani 1 2 d S T P . . O2 O 0.5663(3) 0.4777(2) 0.41700(16) 0.0200(13) Uani 1 1 d . . . . . H2 H 0.5701 0.5082 0.4366 0.024 Uiso 1 1 calc R . . . . O3 O 0.6539(3) 0.4227(3) 0.36893(17) 0.0326(15) Uani 1 1 d . . . . . O1 O 0.6018(3) 0.3753(3) 0.46421(16) 0.0228(13) Uani 1 1 d . . . . . H1 H 0.5552 0.3804 0.4706 0.027 Uiso 1 1 calc R . . . . O4 O 0.5641(3) 0.4789(3) 0.34362(17) 0.0316(15) Uani 1 1 d . . . . . C1 C 0.6246(5) 0.4514(4) 0.3430(3) 0.028(2) Uani 1 1 d . . . . . C26 C 0.8087(7) 0.6434(6) 0.1461(3) 0.057(3) Uani 1 1 d . . . . . H26 H 0.8090 0.6455 0.1714 1.5(14) Uiso 1 1 calc R . . . . C23 C 0.8034(6) 0.6400(5) 0.0699(3) 0.049(3) Uani 1 1 d . . . . . H23 H 0.8012 0.6386 0.0446 0.07(4) Uiso 1 1 calc R . . . . C20 C 0.9954(5) 0.1510(4) 0.1157(2) 0.028(2) Uani 1 1 d . . . . . C25 C 0.8095(6) 0.7052(5) 0.1257(3) 0.048(3) Uani 1 1 d . . . . . H25 H 0.8125 0.7479 0.1376 0.14(7) Uiso 1 1 calc R . . . . C22 C 0.8043(7) 0.5783(6) 0.0903(3) 0.061(3) Uani 1 1 d . . . . . H22 H 0.8028 0.5356 0.0784 0.04(3) Uiso 1 1 calc R . . . . C24 C 0.8059(5) 0.7031(5) 0.0882(3) 0.039(2) Uani 1 1 d . . . . . C27 C 0.8089(4) 0.7702(4) 0.0672(3) 0.029(2) Uani 1 1 d . . . . . C17 C 0.9555(5) 0.2143(5) 0.1269(3) 0.039(3) Uani 1 1 d . . . . . C7 C 0.6338(6) 0.4867(6) 0.2773(3) 0.052(3) Uani 1 1 d . . . . . H7 H 0.5908 0.5086 0.2794 0.063 Uiso 1 1 calc R . . . . C21 C 0.8074(6) 0.5801(5) 0.1289(3) 0.052(3) Uani 1 1 d . . . . . C5 C 0.7322(7) 0.4533(5) 0.2405(3) 0.057(4) Uani 1 1 d . . . . . C16 C 0.8926(5) 0.2070(5) 0.1435(3) 0.050(3) Uani 1 1 d . . . . . H16 H 0.8751 0.1629 0.1486 0.060 Uiso 1 1 calc R . . . . C8 C 0.7713(7) 0.4535(5) 0.2058(3) 0.057(3) Uani 1 1 d . . . . . C2 C 0.6625(5) 0.4520(5) 0.3078(3) 0.036(2) Uani 1 1 d . . . . . C18 C 0.9837(6) 0.2801(5) 0.1205(3) 0.047(3) Uani 1 1 d . . . . . H18 H 1.0269 0.2848 0.1093 0.056 Uiso 1 1 calc R . . . . C3 C 0.7246(6) 0.4174(6) 0.3038(3) 0.052(3) Uani 1 1 d . . . . . H3 H 0.7429 0.3931 0.3236 0.063 Uiso 1 1 calc R . . . . C4 C 0.7608(6) 0.4178(6) 0.2711(3) 0.058(3) Uani 1 1 d . . . . . H4 H 0.8034 0.3951 0.2691 0.05(3) Uiso 1 1 calc R . . . . C14 C 0.8820(7) 0.3336(5) 0.1484(3) 0.056(3) Uani 1 1 d . . . . . C6 C 0.6694(6) 0.4883(6) 0.2442(3) 0.056(3) Uani 1 1 d . . . . . H6 H 0.6511 0.5130 0.2246 0.04(3) Uiso 1 1 calc R . . . . C13 C 0.7709(7) 0.5122(5) 0.1838(3) 0.060(4) Uani 1 1 d . . . . . H13 H 0.7449 0.5507 0.1911 0.06(3) Uiso 1 1 calc R . . . . C19 C 0.9466(6) 0.3380(5) 0.1311(4) 0.057(3) Uani 1 1 d . . . . . H19 H 0.9652 0.3819 0.1265 0.068 Uiso 1 1 calc R . . . . C10 C 0.8446(7) 0.3950(6) 0.1606(3) 0.059(4) Uani 1 1 d . . . . . C15 C 0.8546(7) 0.2657(6) 0.1528(4) 0.061(4) Uani 1 1 d . . . . . H15 H 0.8100 0.2604 0.1623 0.05(3) Uiso 1 1 calc R . . . . C12 C 0.8083(7) 0.5156(6) 0.1510(3) 0.063(4) Uani 1 1 d . . . . . C11 C 0.8411(7) 0.4558(6) 0.1391(4) 0.063(4) Uani 1 1 d . . . . . H11 H 0.8615 0.4555 0.1161 0.075 Uiso 1 1 calc R . . . . C9 C 0.8092(7) 0.3965(6) 0.1943(3) 0.063(4) Uani 1 1 d . . . . . H9 H 0.8115 0.3575 0.2093 0.075 Uiso 1 1 calc R . . . . O8 O 0.8138(3) 0.8248(3) 0.08635(17) 0.0271(14) Uani 1 1 d . . . . . O10 O 0.7305(3) 0.4016(3) 0.48539(17) 0.0311(15) Uani 1 1 d . . . . . O5 O 1.0551(3) 0.1596(3) 0.10199(18) 0.0300(15) Uani 1 1 d . . . . . O6 O 0.9661(3) 0.0925(3) 0.12067(18) 0.0301(15) Uani 1 1 d . . . . . O9 O 0.7052(3) 0.4556(3) 0.43315(19) 0.0335(16) Uani 1 1 d . . . . . O7 O 0.8067(3) 0.7688(3) 0.03297(18) 0.0322(15) Uani 1 1 d . . . . . C28 C 0.7466(5) 0.4378(5) 0.4574(3) 0.035(2) Uani 1 1 d . . . . . C6G C 0.8481(5) 0.4893(7) 0.4253(4) 0.063(4) Uani 1 1 d . . . . . H6G H 0.8202 0.4979 0.4051 0.076 Uiso 1 1 calc R . . . . C1G C 0.8200(5) 0.4603(6) 0.4549(3) 0.051(3) Uani 1 1 d . . . . . C5G C 0.9196(6) 0.5073(8) 0.4241(4) 0.079(5) Uani 1 1 d . . . . . H5G H 0.9387 0.5286 0.4037 0.095 Uiso 1 1 calc R . . . . C2G C 0.8645(6) 0.4455(10) 0.4857(4) 0.100(6) Uani 1 1 d . . . . . H2G H 0.8468 0.4234 0.5063 0.120 Uiso 1 1 calc R . . . . C4G C 0.9605(6) 0.4920(9) 0.4544(5) 0.085(5) Uani 1 1 d . . . . . C3G C 0.9322(6) 0.4642(10) 0.4840(4) 0.097(6) Uani 1 1 d . . . . . H3G H 0.9601 0.4573 0.5045 0.116 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 0.0243(12) 0.0243(12) 0.016(2) -0.0014(10) -0.0014(10) 0.0009(13) Al2 0.0209(13) 0.0238(13) 0.0208(16) -0.0005(10) -0.0009(10) 0.0006(9) Al3 0.0242(18) 0.0216(18) 0.018(2) 0.000 0.000 0.0006(13) O2 0.023(3) 0.019(3) 0.018(4) -0.006(2) 0.002(2) 0.001(2) O3 0.035(3) 0.047(4) 0.017(4) 0.010(3) 0.004(3) 0.013(3) O1 0.019(3) 0.028(3) 0.022(4) 0.003(2) 0.001(2) 0.000(2) O4 0.036(4) 0.042(4) 0.017(4) -0.001(3) 0.004(3) 0.008(3) C1 0.029(5) 0.026(5) 0.031(7) -0.005(4) 0.009(4) -0.002(4) C26 0.090(9) 0.052(7) 0.027(8) 0.016(5) 0.013(6) 0.014(6) C23 0.085(8) 0.034(6) 0.029(8) 0.003(4) 0.007(5) -0.002(5) C20 0.037(5) 0.030(5) 0.017(6) -0.007(4) 0.003(4) 0.015(4) C25 0.085(8) 0.020(5) 0.039(9) -0.001(4) 0.002(5) 0.008(5) C22 0.113(10) 0.034(6) 0.037(9) 0.003(5) 0.015(7) -0.003(6) C24 0.058(6) 0.038(6) 0.021(7) 0.008(4) 0.010(4) -0.001(4) C27 0.023(5) 0.031(5) 0.032(7) 0.005(4) 0.001(4) -0.009(4) C17 0.043(6) 0.039(6) 0.036(7) 0.008(4) 0.011(4) 0.015(4) C7 0.056(7) 0.065(7) 0.035(8) 0.022(5) 0.024(5) 0.029(5) C21 0.085(8) 0.033(6) 0.038(8) 0.010(5) 0.027(6) 0.025(5) C5 0.091(9) 0.039(6) 0.040(8) 0.014(5) 0.047(6) 0.026(6) C16 0.052(7) 0.029(6) 0.068(9) 0.003(5) 0.030(6) 0.008(4) C8 0.099(9) 0.041(6) 0.032(8) 0.010(5) 0.038(6) 0.028(6) C2 0.038(6) 0.042(6) 0.027(6) 0.005(4) 0.011(4) 0.011(4) C18 0.055(7) 0.030(6) 0.055(8) -0.004(5) 0.036(5) 0.005(4) C3 0.062(7) 0.066(7) 0.029(7) 0.023(5) 0.016(5) 0.041(6) C4 0.062(8) 0.072(8) 0.041(8) 0.016(6) 0.022(5) 0.039(6) C14 0.093(9) 0.017(5) 0.058(9) 0.003(5) 0.039(7) 0.015(5) C6 0.083(8) 0.059(7) 0.027(7) 0.016(5) 0.024(6) 0.036(6) C13 0.107(10) 0.038(6) 0.036(8) 0.021(5) 0.040(7) 0.032(6) C19 0.075(8) 0.025(6) 0.071(10) -0.001(5) 0.028(7) 0.005(5) C10 0.074(8) 0.050(7) 0.053(9) 0.006(5) 0.044(6) 0.027(6) C15 0.062(8) 0.054(7) 0.068(10) 0.011(6) 0.037(7) 0.013(6) C12 0.097(10) 0.047(7) 0.045(9) 0.013(5) 0.042(7) 0.032(6) C11 0.093(9) 0.046(7) 0.049(9) 0.019(6) 0.044(7) 0.027(6) C9 0.090(9) 0.039(6) 0.059(9) 0.025(5) 0.051(7) 0.027(6) O8 0.031(3) 0.025(3) 0.024(4) -0.002(3) 0.004(3) -0.008(2) O10 0.020(3) 0.053(4) 0.020(4) 0.001(3) 0.000(2) -0.008(3) O5 0.033(4) 0.021(3) 0.036(4) -0.002(3) 0.013(3) 0.003(2) O6 0.032(3) 0.019(3) 0.039(5) -0.001(3) 0.006(3) -0.002(2) O9 0.028(3) 0.037(4) 0.036(4) 0.008(3) -0.007(3) -0.008(3) O7 0.048(4) 0.032(4) 0.016(5) 0.004(3) -0.004(3) -0.010(3) C28 0.024(5) 0.045(6) 0.036(7) -0.015(5) -0.005(4) -0.010(4) C6G 0.028(6) 0.093(9) 0.069(10) 0.025(7) -0.006(5) -0.015(6) C1G 0.024(5) 0.079(8) 0.050(8) 0.020(6) 0.007(5) -0.010(5) C5G 0.035(7) 0.139(13) 0.063(11) 0.040(9) -0.004(6) -0.038(7) C2G 0.033(7) 0.201(18) 0.066(11) 0.054(11) -0.025(6) -0.048(8) C4G 0.020(7) 0.141(13) 0.093(14) -0.012(10) 0.006(7) -0.027(7) C3G 0.032(7) 0.199(19) 0.060(12) 0.030(10) -0.008(6) -0.038(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0310 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Al1 O1 93.4(4) . 8_666 O1 Al1 O10 94.9(3) 8_666 . O1 Al1 O10 90.0(3) 8_666 8_666 O1 Al1 O10 90.0(3) . . O1 Al1 O10 94.9(3) . 8_666 O1 Al1 O7 172.1(3) 8_666 6_645 O1 Al1 O7 90.8(2) 8_666 2_645 O1 Al1 O7 172.1(3) . 2_645 O1 Al1 O7 90.8(2) . 6_645 O10 Al1 O10 172.8(4) . 8_666 O10 Al1 O7 91.7(3) 8_666 2_645 O10 Al1 O7 83.0(3) . 2_645 O10 Al1 O7 83.0(3) 8_666 6_645 O10 Al1 O7 91.7(3) . 6_645 O7 Al1 O7 85.8(4) 6_645 2_645 O2 Al2 O3 90.5(3) . . O2 Al2 O1 94.0(3) . . O2 Al2 O8 175.9(3) . 6_645 O2 Al2 O5 93.1(2) . 5_455 O2 Al2 O9 93.8(3) . . O3 Al2 O5 89.5(3) . 5_455 O3 Al2 O9 86.6(3) . . O1 Al2 O3 175.4(3) . . O1 Al2 O8 89.9(3) . 6_645 O1 Al2 O5 90.1(3) . 5_455 O1 Al2 O9 93.2(3) . . O8 Al2 O3 85.5(3) 6_645 . O8 Al2 O5 85.9(3) 6_645 5_455 O8 Al2 O9 87.0(3) 6_645 . O5 Al2 O9 172.2(3) 5_455 . O2 Al3 O2 92.3(4) 3_665 . O2 Al3 O4 91.2(2) . . O2 Al3 O4 91.2(2) 3_665 3_665 O2 Al3 O4 176.5(3) . 3_665 O2 Al3 O4 176.5(3) 3_665 . O2 Al3 O6 90.8(3) 3_665 5_455 O2 Al3 O6 93.1(2) . 5_455 O2 Al3 O6 93.1(2) 3_665 6_655 O2 Al3 O6 90.8(3) . 6_655 O4 Al3 O4 85.4(4) 3_665 . O6 Al3 O4 86.6(3) 5_455 3_665 O6 Al3 O4 86.6(3) 6_655 . O6 Al3 O4 89.2(3) 6_655 3_665 O6 Al3 O4 89.2(3) 5_455 . O6 Al3 O6 174.3(5) 5_455 6_655 Al2 O2 Al3 127.1(3) . . C1 O3 Al2 132.9(6) . . Al1 O1 Al2 127.8(3) . . C1 O4 Al3 133.3(6) . . O3 C1 O4 125.9(8) . . O3 C1 C2 116.8(8) . . O4 C1 C2 117.2(8) . . C21 C26 C25 120.3(12) . . C24 C23 C22 118.7(12) . . O5 C20 C17 118.0(8) . . O5 C20 O6 125.1(7) . . O6 C20 C17 116.9(8) . . C24 C25 C26 120.5(10) . . C23 C22 C21 120.9(11) . . C23 C24 C27 120.3(10) . . C25 C24 C23 120.7(9) . . C25 C24 C27 119.0(9) . . O8 C27 C24 115.4(9) . . O7 C27 C24 119.4(8) . . O7 C27 O8 125.2(8) . . C16 C17 C20 119.7(9) . . C16 C17 C18 120.8(9) . . C18 C17 C20 119.4(9) . . C6 C7 C2 120.6(9) . . C26 C21 C22 118.8(10) . . C26 C21 C12 119.4(11) . . C22 C21 C12 121.8(10) . . C4 C5 C8 118.9(9) . . C6 C5 C8 121.7(10) . . C6 C5 C4 119.4(9) . . C17 C16 C15 119.7(10) . . C13 C8 C5 120.0(9) . . C9 C8 C5 121.9(9) . . C9 C8 C13 118.1(9) . . C7 C2 C1 120.2(8) . . C3 C2 C1 120.9(9) . . C3 C2 C7 118.8(9) . . C19 C18 C17 118.9(9) . . C2 C3 C4 121.5(9) . . C3 C4 C5 119.5(9) . . C19 C14 C10 122.0(10) . . C19 C14 C15 116.1(9) . . C15 C14 C10 121.9(10) . . C5 C6 C7 120.1(10) . . C8 C13 C12 122.2(9) . . C18 C19 C14 122.6(10) . . C11 C10 C14 121.5(10) . . C11 C10 C9 116.8(9) . . C9 C10 C14 121.7(10) . . C16 C15 C14 121.7(10) . . C13 C12 C21 120.1(9) . . C11 C12 C21 121.9(10) . . C11 C12 C13 117.8(10) . . C12 C11 C10 122.2(11) . . C8 C9 C10 122.5(10) . . C27 O8 Al2 131.0(6) . 6_655 C28 O10 Al1 138.4(6) . . C20 O5 Al2 134.6(5) . 5 C20 O6 Al3 132.1(5) . 5 C28 O9 Al2 125.3(6) . . C27 O7 Al1 126.8(6) . 4_564 O10 C28 C1G 116.1(8) . . O9 C28 O10 124.8(8) . . O9 C28 C1G 119.1(9) . . C1G C6G C5G 121.3(12) . . C6G C1G C28 124.0(10) . . C6G C1G C2G 118.6(10) . . C2G C1G C28 117.3(10) . . C4G C5G C6G 118.1(12) . . C3G C2G C1G 118.8(12) . . C5G C4G C4G 120.7(10) . 3_765 C3G C4G C5G 120.5(11) . . C3G C4G C4G 118.8(10) . 3_765 C4G C3G C2G 122.5(14) . . 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(6) . Al1 O1 1.855(6) 8_666 Al1 O10 1.875(6) . Al1 O10 1.875(6) 8_666 Al1 O7 1.932(6) 6_645 Al1 O7 1.932(6) 2_645 Al2 O2 1.845(5) . Al2 O3 1.896(7) . Al2 O1 1.856(6) . Al2 O8 1.891(5) 6_645 Al2 O5 1.922(6) 5_455 Al2 O9 1.940(6) . Al3 O2 1.861(6) 3_665 Al3 O2 1.861(6) . Al3 O4 1.910(6) . Al3 O4 1.910(6) 3_665 Al3 O6 1.894(5) 5_455 Al3 O6 1.894(5) 6_655 O3 C1 1.235(11) . O4 C1 1.277(11) . C1 C2 1.483(13) . C26 C25 1.403(15) . C26 C21 1.369(16) . C23 C22 1.400(16) . C23 C24 1.385(15) . C20 C17 1.493(12) . C20 O5 1.263(11) . C20 O6 1.269(10) . C25 C24 1.380(16) . C22 C21 1.419(17) . C24 C27 1.502(13) . C27 O8 1.265(11) . C27 O7 1.257(11) . C17 C16 1.360(14) . C17 C18 1.395(14) . C7 C2 1.413(15) . C7 C6 1.394(14) . C21 C12 1.480(15) . C5 C8 1.479(14) . C5 C4 1.422(16) . C5 C6 1.387(15) . C16 C15 1.384(15) . C8 C13 1.386(14) . C8 C9 1.379(14) . C2 C3 1.374(13) . C18 C19 1.377(14) . C3 C4 1.389(15) . C14 C19 1.395(16) . C14 C10 1.453(14) . C14 C15 1.414(16) . C13 C12 1.406(15) . C10 C11 1.411(16) . C10 C9 1.411(15) . C12 C11 1.380(15) . O8 Al2 1.891(5) 6_655 O10 C28 1.279(12) . O5 Al2 1.922(6) 5 O6 Al3 1.894(5) 5 O9 C28 1.241(11) . O7 Al1 1.932(6) 4_564 C28 C1G 1.476(13) . C6G C1G 1.334(16) . C6G C5G 1.416(15) . C1G C2G 1.445(17) . C5G C4G 1.39(2) . C2G C3G 1.350(17) . C4G C4G 1.55(2) 3_765 C4G C3G 1.33(2) . 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 -0.748 -0.494 -0.969 9031.8 9454.8