#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:42:57 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306901 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519523.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_4519523 loop_ _publ_author_name 'Kapustin, Eugene A.' 'Lee, Seungkyu' 'Alshammari, Ahmad S.' 'Yaghi, Omar M.' _publ_contact_author_address ;Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720 USA ; _publ_contact_author_email yaghi@berkeley.edu _publ_contact_author_name 'Omar M. Yaghi' _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 'C28 H18 Al2 O10' _chemical_formula_sum 'C28 H18 Al2 O10' _chemical_formula_weight 568.38 _chemical_name_common MOF-520_100K _space_group_crystal_system tetragonal _space_group_IT_number 94 _space_group_name_Hall 'P 4n 2n' _space_group_name_H-M_alt 'P 42 21 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.3754(6) _cell_length_b 18.3754(6) _cell_length_c 37.6893(12) _cell_measurement_reflns_used 9729 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 38.603 _cell_measurement_theta_min 2.86 _cell_volume 12726.0(7) _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 298(2) _diffrn_detector_area_resol_mean 10.42 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 with PHOTON 100 detector' _diffrn_measurement_method '\f and \w shutterless scans' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 1.0332 _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_unetI/netI 0.0254 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_number 107906 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 38.603 _diffrn_reflns_theta_max 38.603 _diffrn_reflns_theta_min 2.250 _diffrn_source ; Advanced Light Source, station 11.3.1 ; _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.190 _exptl_absorpt_correction_T_max 0.7476 _exptl_absorpt_correction_T_min 0.6638 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0931 before and 0.0628 after correction. The Ratio of minimum to maximum transmission is 0.8879. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.593 _exptl_crystal_description block _exptl_crystal_F_000 2336 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.227 _refine_diff_density_min -0.219 _refine_diff_density_rms 0.040 _refine_ls_abs_structure_details ; Flack x determined using 4075 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.086(15) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 362 _refine_ls_number_reflns 11720 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0390 _refine_ls_R_factor_gt 0.0338 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1066 _refine_ls_wR_factor_ref 0.1094 _reflns_Friedel_coverage 0.771 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 10185 _reflns_number_total 11720 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_002.cif _cod_data_source_block MOF520_100K _cod_original_cell_volume 12726.0(9) _cod_database_code 4519523 _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 0.7476 _shelx_estimated_absorpt_t_min 0.6638 _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), C28(H28) ; _shelx_res_file ; ek_mof5x_nonbridged_ambient_mo.res created by SHELXL-2014/7 TITL ek_mof5x_nonbridged_ambient_mo in P42212 #94 REM reset to P42212 #94 CELL 1.0332 18.3754 18.3754 37.6893 90 90 90 ZERR 8 0.0006 0.0006 0.0012 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 0.12 0.11 744.346 DISP C 0.009 0.004 30.879 DISP H -0 0 0.639 DISP O 0.025 0.014 100.516 UNIT 224 144 80 16 L.S. 14 PLAN 20 TEMP 25 BOND fmap 2 ACTA 52 ABIN REM REM REM WGHT 0.075000 FVAR 0.09730 AL1 4 0.664468 0.335532 0.500000 10.50000 0.04370 0.04370 = 0.02470 -0.00277 -0.00277 0.00136 AL2 4 0.636934 0.409805 0.420953 11.00000 0.04668 0.03803 = 0.02536 -0.00048 0.00122 0.00045 AL3 4 0.500000 0.500000 0.386183 10.50000 0.05203 0.03982 = 0.02515 0.00000 0.00000 0.00425 O2 3 0.568839 0.483586 0.420374 11.00000 0.05310 0.03548 = 0.02330 -0.00184 0.00102 -0.00028 AFIX 43 H2 2 0.569561 0.515761 0.439418 11.00000 -1.20000 AFIX 0 O3 3 0.670594 0.438248 0.375223 11.00000 0.05525 0.04630 = 0.03277 0.00415 0.00768 0.00393 O1 3 0.607163 0.375682 0.464846 11.00000 0.04344 0.04759 = 0.02558 -0.00131 -0.00225 0.00545 AFIX 43 H1 2 0.557681 0.379168 0.469742 11.00000 -1.20000 AFIX 0 O4 3 0.568669 0.481672 0.349311 11.00000 0.06194 0.05947 = 0.02308 0.00071 0.00450 0.01145 C1 1 0.634378 0.460682 0.349012 11.00000 0.05956 0.04223 = 0.03103 0.00013 0.00690 0.01031 C26 1 0.791975 0.659092 0.148327 11.00000 0.07663 0.05496 = 0.03737 0.00350 0.01510 0.00926 AFIX 43 H26 2 0.789540 0.665424 0.172780 11.00000 -1.20000 AFIX 0 C23 1 0.792420 0.641649 0.075076 11.00000 0.08358 0.05334 = 0.02829 0.00156 0.00823 -0.00727 AFIX 43 H23 2 0.791186 0.635542 0.050588 11.00000 -1.20000 AFIX 0 C20 1 1.009002 0.154389 0.115591 11.00000 0.05226 0.04105 = 0.03234 -0.00403 0.00217 0.00496 C25 1 0.787209 0.719787 0.125356 11.00000 0.07070 0.03866 = 0.03599 0.00550 0.00496 0.00391 AFIX 43 H25 2 0.783829 0.766468 0.134747 11.00000 -1.20000 AFIX 0 C22 1 0.799252 0.581077 0.097399 11.00000 0.10122 0.04362 = 0.04468 0.00057 0.02449 0.00526 AFIX 43 H22 2 0.803113 0.534646 0.087762 11.00000 -1.20000 AFIX 0 C24 1 0.787555 0.710076 0.089519 11.00000 0.05487 0.04343 = 0.03305 0.00646 0.00087 -0.00137 C27 1 0.791198 0.775697 0.066104 11.00000 0.04767 0.04422 = 0.02795 0.00496 -0.00297 -0.00728 C17 1 0.975376 0.222294 0.130490 11.00000 0.06640 0.05029 = 0.03069 -0.00014 0.01407 0.00277 C7 1 0.641964 0.497687 0.285023 11.00000 0.07078 0.06526 = 0.04657 0.00987 0.02092 0.02694 AFIX 43 H7 2 0.597205 0.520771 0.287472 11.00000 -1.20000 AFIX 0 C21 1 0.800250 0.590578 0.134136 11.00000 0.06528 0.05004 = 0.03755 0.01050 0.01786 0.00650 C5 1 0.744275 0.464429 0.248618 11.00000 0.09226 0.05075 = 0.04236 0.01642 0.02704 0.02129 C16 1 0.909184 0.214313 0.149224 11.00000 0.07107 0.04997 = 0.05037 0.00446 0.02115 -0.00377 AFIX 43 H16 2 0.888880 0.168366 0.152234 11.00000 -1.20000 AFIX 0 C8 1 0.782113 0.464995 0.213440 11.00000 0.08095 0.05058 = 0.05000 0.00939 0.02790 0.01660 C2 1 0.672910 0.462847 0.314164 11.00000 0.06858 0.04964 = 0.03311 0.01033 0.01383 0.00994 C18 1 1.004389 0.291842 0.126252 11.00000 0.07177 0.04488 = 0.04709 0.00056 0.02002 0.00219 AFIX 43 H18 2 1.048332 0.297499 0.114324 11.00000 -1.20000 AFIX 0 C3 1 0.741902 0.430402 0.310136 11.00000 0.08690 0.04992 = 0.03472 0.01168 0.01303 0.01946 AFIX 43 H3 2 0.764327 0.408598 0.329536 11.00000 -1.20000 AFIX 0 C4 1 0.775973 0.430732 0.278068 11.00000 0.07622 0.05620 = 0.04846 0.00754 0.01704 0.02269 AFIX 43 H4 2 0.821030 0.408194 0.275712 11.00000 -1.20000 AFIX 0 C14 1 0.903123 0.343486 0.157948 11.00000 0.09848 0.04829 = 0.04844 0.01045 0.03627 0.01387 C6 1 0.676222 0.498460 0.253033 11.00000 0.09452 0.06697 = 0.03395 0.01462 0.01613 0.02885 AFIX 43 H6 2 0.654451 0.521726 0.233861 11.00000 -1.20000 AFIX 0 C13 1 0.774110 0.524705 0.190770 11.00000 0.08542 0.06133 = 0.03734 0.01345 0.01815 0.02487 AFIX 43 H13 2 0.744950 0.563527 0.197733 11.00000 -1.20000 AFIX 0 C19 1 0.969971 0.351180 0.139120 11.00000 0.08228 0.05121 = 0.04204 0.00819 0.03171 0.00361 AFIX 43 H19 2 0.989922 0.397158 0.135691 11.00000 -1.20000 AFIX 0 C10 1 0.860350 0.407931 0.170131 11.00000 0.09525 0.05274 = 0.05594 0.00796 0.03506 0.01674 C15 1 0.875165 0.273951 0.162863 11.00000 0.08225 0.05169 = 0.06062 0.00867 0.04281 0.00446 AFIX 43 H15 2 0.832377 0.268006 0.175719 11.00000 -1.20000 AFIX 0 C12 1 0.809018 0.527201 0.157894 11.00000 0.08566 0.04793 = 0.04553 0.00606 0.02186 0.00685 C11 1 0.853177 0.468169 0.148166 11.00000 0.08445 0.05597 = 0.04733 0.00694 0.02893 0.01246 AFIX 43 H11 2 0.878018 0.469415 0.126675 11.00000 -1.20000 AFIX 0 C9 1 0.826125 0.407430 0.202930 11.00000 0.09396 0.04933 = 0.04913 0.01441 0.03414 0.01300 AFIX 43 H9 2 0.832727 0.368039 0.218085 11.00000 -1.20000 AFIX 0 O8 3 0.791353 0.837043 0.081077 11.00000 0.05177 0.04348 = 0.03344 -0.00005 0.00305 -0.00452 O10 3 0.739926 0.407015 0.490327 11.00000 0.04276 0.05401 = 0.03629 0.00015 0.00038 -0.00271 O5 3 1.072295 0.159757 0.102154 11.00000 0.05235 0.03998 = 0.02756 -0.00243 0.00789 0.00116 O6 3 0.972599 0.098592 0.117358 11.00000 0.05915 0.04146 = 0.03977 -0.00605 0.00925 -0.00299 O9 3 0.708367 0.472713 0.441253 11.00000 0.04678 0.04920 = 0.04270 -0.00249 0.00207 -0.00563 O7 3 0.796244 0.766557 0.032567 11.00000 0.05874 0.04852 = 0.02642 0.00263 -0.00099 -0.01069 C28 1 0.745608 0.458865 0.469317 11.00000 0.05068 0.05480 = 0.04823 -0.00516 -0.00247 -0.00772 AFIX 43 H28 2 0.781933 0.492358 0.474663 11.00000 -1.20000 AFIX 0 HKLF 4 REM ek_mof5x_nonbridged_ambient_mo in P42212 #94 REM R1 = 0.0338 for 10185 Fo > 4sig(Fo) and 0.0390 for all 11720 data REM 362 parameters refined using 0 restraints END WGHT 0.0754 0.0000 REM Highest difference peak 0.227, deepest hole -0.219, 1-sigma level 0.040 Q1 1 0.5144 0.5141 0.3465 11.00000 0.05 0.23 Q2 1 0.9422 0.1111 0.1456 11.00000 0.05 0.23 Q3 1 0.5365 0.5276 0.3446 11.00000 0.05 0.23 Q4 1 0.5371 0.4771 0.3390 11.00000 0.05 0.22 Q5 1 0.7403 0.4730 0.3425 11.00000 0.05 0.21 Q6 1 0.8789 0.0726 0.1500 11.00000 0.05 0.21 Q7 1 0.9574 0.0833 0.1497 11.00000 0.05 0.21 Q8 1 0.9599 0.1606 0.1478 11.00000 0.05 0.20 Q9 1 0.6768 0.5321 0.3422 11.00000 0.05 0.20 Q10 1 0.5215 0.4490 0.3651 11.00000 0.05 0.20 Q11 1 0.5962 0.4720 0.3382 11.00000 0.05 0.20 Q12 1 0.6008 0.5487 0.3444 11.00000 0.05 0.19 Q13 1 1.0206 0.2203 0.1534 11.00000 0.05 0.19 Q14 1 1.0305 0.3050 0.1551 11.00000 0.05 0.18 Q15 1 0.8059 0.7799 0.1550 11.00000 0.05 0.18 Q16 1 0.5397 0.4325 0.3591 11.00000 0.05 0.18 Q17 1 0.6124 0.3291 0.5209 11.00000 0.05 0.18 Q18 1 0.6198 0.3802 0.5000 10.50000 0.05 0.17 Q19 1 0.6730 0.4235 0.3389 11.00000 0.05 0.17 Q20 1 0.8600 0.1495 0.1491 11.00000 0.05 0.17 ; _shelx_res_checksum 13489 _shelx_hkl_file ; -1 -1 0 499.42 20.64 1 -1 0 641.39 20.41 1 1 0 604.80 20.44 0 2 0 9.91 0.36 0 2 0 9.43 0.37 2 0 0 9.12 0.35 -2 0 0 9.81 0.42 0 -2 0 10.31 0.40 -2 0 0 9.96 0.38 2 0 0 9.70 0.42 0 2 0 10.19 0.37 -2 -1 0 375.88 13.37 2 -1 0 350.66 13.36 2 1 0 375.77 13.36 -1 2 0 373.22 13.15 1 2 0 384.56 13.22 1 -2 0 382.96 13.19 -1 -2 0 361.03 13.18 2 -2 0 198.83 7.46 -2 -2 0 202.60 7.52 2 2 0 198.22 7.47 0 3 0 -0.23 0.13 0 3 0 -0.13 0.13 3 0 0 0.09 0.08 0 3 0 0.18 0.10 0 -3 0 0.02 0.12 1 3 0 18.46 0.69 -3 1 0 17.80 0.69 -1 3 0 19.97 0.68 -3 1 0 17.52 0.69 1 3 0 20.78 0.74 -1 3 0 19.62 0.67 3 1 0 19.07 0.68 3 1 0 17.26 0.66 1 -3 0 19.85 0.72 3 -1 0 17.09 0.65 -1 -3 0 20.39 0.73 -3 -1 0 17.41 0.69 -3 -1 0 16.43 0.76 1 3 0 18.78 0.68 3 -1 0 16.60 0.75 3 1 0 17.51 0.77 -3 1 0 16.96 0.76 -1 3 0 18.10 0.69 -1 3 0 18.70 0.72 2 -3 0 457.66 16.18 2 3 0 462.45 16.20 -3 -2 0 442.19 16.34 -2 3 0 465.35 16.15 3 -2 0 446.05 16.35 3 2 0 443.79 16.31 -2 -3 0 438.01 16.17 3 3 0 14.00 0.55 -3 3 0 13.15 0.55 3 -3 0 12.13 0.51 3 3 0 13.07 0.54 3 -3 0 12.24 0.63 -3 3 0 12.83 0.58 -3 -3 0 15.90 0.68 -3 3 0 13.21 0.65 -3 -3 0 14.93 0.56 0 4 0 12.82 0.52 -4 0 0 10.34 0.54 4 0 0 11.76 0.47 0 4 0 13.84 0.49 0 -4 0 13.65 0.58 0 4 0 12.77 0.53 -4 1 0 76.73 2.82 -4 -1 0 77.41 2.76 -1 4 0 73.72 2.75 1 4 0 76.11 2.75 -4 1 0 78.53 2.75 -1 4 0 79.40 2.74 4 1 0 78.30 2.73 4 1 0 80.87 2.75 4 1 0 79.73 2.83 4 -1 0 76.81 2.82 -4 -1 0 73.57 2.82 -4 1 0 79.64 2.76 -1 4 0 80.77 2.74 4 -1 0 78.30 2.72 1 -4 0 79.05 2.78 1 4 0 81.08 2.80 -1 -4 0 79.89 2.79 1 4 0 75.51 2.74 -2 4 0 5.80 0.41 4 -2 0 4.61 0.45 4 2 0 5.85 0.29 2 4 0 5.58 0.31 2 4 0 5.18 0.33 -2 4 0 5.28 0.35 -4 -2 0 4.95 0.34 -2 4 0 6.07 0.30 -4 2 0 5.24 0.36 -4 2 0 5.89 0.34 -4 2 0 4.51 0.47 -4 -2 0 4.46 0.47 2 -4 0 5.07 0.38 4 -2 0 5.84 0.25 3 -4 0 173.26 6.16 -3 4 0 167.14 6.12 -4 3 0 174.82 6.12 -4 -3 0 171.23 6.11 4 3 0 185.30 6.20 3 4 0 172.66 6.10 4 3 0 174.26 6.10 -3 -4 0 177.73 6.11 4 -3 0 172.50 6.17 -4 3 0 177.43 6.12 4 3 0 181.15 6.11 -4 4 0 2.04 0.51 4 4 0 3.71 0.31 4 4 0 3.00 0.27 4 4 0 3.81 0.47 -4 -4 0 2.86 0.44 -4 4 0 3.28 0.29 4 -4 0 2.55 0.40 4 -4 0 3.54 0.22 -4 4 0 2.61 0.43 -4 -4 0 2.71 0.30 5 0 0 -0.04 0.13 0 5 0 0.05 0.15 0 -5 0 0.04 0.17 -1 5 0 3.60 0.24 -5 -1 0 2.38 0.32 5 1 0 3.52 0.23 1 5 0 3.05 0.30 5 -1 0 3.33 0.21 5 1 0 3.73 0.29 1 -5 0 3.81 0.35 -5 1 0 3.29 0.31 5 1 0 2.76 0.49 1 5 0 2.57 0.29 1 5 0 3.95 0.39 -5 1 0 2.31 0.33 -1 5 0 2.83 0.30 5 2 0 24.04 0.85 5 -2 0 20.27 0.95 5 2 0 24.13 1.01 -5 2 0 23.20 0.87 2 5 0 21.27 0.84 5 -2 0 22.64 0.80 5 2 0 22.35 0.82 2 5 0 22.49 0.85 -2 5 0 21.15 0.86 -2 -5 0 20.56 0.91 -2 -5 0 20.47 0.83 -2 5 0 23.04 0.91 -5 -2 0 21.44 0.86 -2 5 0 23.09 0.83 2 -5 0 22.45 0.90 -5 2 0 21.52 0.97 -5 -2 0 19.60 0.95 2 5 0 21.77 0.93 -5 2 0 22.88 0.87 -3 5 0 30.56 1.20 -5 -3 0 25.59 1.14 3 5 0 30.76 1.22 3 -5 0 30.20 1.10 3 5 0 29.63 1.11 5 -3 0 28.76 1.21 3 5 0 30.46 1.13 5 3 0 32.44 1.13 5 -3 0 31.34 1.08 5 3 0 33.92 1.28 -5 3 0 31.87 1.14 -3 -5 0 30.10 1.12 -5 -3 0 28.17 1.22 5 3 0 30.92 1.10 -3 -5 0 31.46 1.21 -3 5 0 28.75 1.14 -5 3 0 29.83 1.24 3 -5 0 27.93 1.17 -3 5 0 30.69 1.12 5 4 0 46.77 1.68 -4 5 0 47.28 1.70 4 5 0 46.44 1.69 -5 4 0 46.21 1.80 -5 4 0 47.88 1.71 4 5 0 47.66 1.70 4 -5 0 45.69 1.76 -4 -5 0 46.44 1.70 4 5 0 49.13 1.81 5 -4 0 45.67 1.78 -5 4 0 45.85 1.72 5 4 0 47.71 1.70 -4 5 0 45.29 1.71 5 4 0 50.89 1.84 5 -4 0 46.51 1.66 -5 -4 0 45.76 1.79 -5 -4 0 46.05 1.71 -4 -5 0 47.94 1.79 4 -5 0 46.19 1.67 -4 5 0 46.83 1.79 -5 5 0 14.77 0.62 -5 -5 0 13.11 0.61 -5 5 0 14.03 0.65 5 5 0 14.96 0.78 5 5 0 14.63 0.59 5 5 0 14.24 0.61 -5 5 0 14.05 0.74 5 -5 0 13.62 0.71 5 -5 0 14.48 0.55 -5 -5 0 13.66 0.72 0 6 0 15.63 0.67 0 -6 0 16.45 0.74 6 0 0 17.54 0.84 0 6 0 15.92 0.69 6 0 0 17.12 0.63 -6 0 0 16.74 0.82 -6 0 0 17.14 0.71 6 0 0 17.40 0.68 0 -6 0 16.03 0.73 0 6 0 16.02 0.64 -1 6 0 437.89 15.92 -1 -6 0 443.66 15.94 6 -1 0 424.56 16.78 6 1 0 435.07 16.79 -1 6 0 468.64 15.89 6 2 0 94.03 3.36 6 2 0 95.40 3.38 -2 6 0 93.58 3.39 -2 -6 0 95.28 3.43 6 -2 0 92.98 3.35 -2 -6 0 96.02 3.37 2 -6 0 99.14 3.43 2 6 0 98.42 3.39 -2 6 0 103.91 3.37 2 6 0 100.29 3.46 -6 -2 0 94.80 3.39 2 6 0 94.71 3.37 6 2 0 100.33 3.50 -6 2 0 94.97 3.40 6 -2 0 89.25 3.47 -6 -2 0 89.86 3.47 -2 6 0 101.92 3.44 -6 2 0 90.25 3.48 3 -6 0 113.40 4.00 3 6 0 114.58 4.02 6 -3 0 113.44 4.10 -3 -6 0 117.91 4.08 -3 6 0 111.18 4.08 -3 6 0 107.29 4.02 3 6 0 110.97 4.00 6 -3 0 112.76 3.98 -3 6 0 114.66 4.01 -6 3 0 116.70 4.03 3 -6 0 109.66 4.06 6 3 0 123.02 4.14 -6 -3 0 114.70 4.02 6 3 0 108.88 3.99 -3 -6 0 116.49 4.01 6 3 0 121.34 4.01 -6 3 0 111.95 4.12 -6 -3 0 109.02 4.10 3 6 0 118.95 4.10 -6 3 0 114.42 4.03 6 4 0 2.98 0.65 6 -4 0 3.45 0.22 -4 6 0 3.15 0.44 6 4 0 3.32 0.28 -4 -6 0 3.28 0.37 -4 6 0 3.39 0.30 -6 4 0 3.14 0.35 6 -4 0 3.12 0.45 6 4 0 3.16 0.33 -6 -4 0 3.03 0.33 4 -6 0 2.74 0.34 -6 4 0 3.02 0.48 -6 4 0 3.38 0.33 -6 -4 0 2.80 0.46 4 6 0 3.02 0.31 -4 6 0 3.19 0.40 4 6 0 3.35 0.48 -6 -5 0 16.10 0.82 5 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5.35 0.42 -2 -7 0 6.09 0.49 -7 2 0 6.56 0.58 -2 7 0 7.11 0.36 -7 2 0 6.42 0.44 2 7 0 6.72 0.41 -7 2 0 6.84 0.43 7 2 0 6.20 0.35 -2 7 0 7.25 0.52 7 -2 0 6.77 0.32 7 2 0 7.78 0.64 2 -7 0 7.88 0.47 -7 -2 0 6.35 0.57 2 7 0 7.26 0.52 7 -2 0 6.27 0.56 7 2 0 7.24 0.41 -2 -7 0 7.06 0.37 7 3 0 1.85 0.55 -3 7 0 1.84 0.27 7 -3 0 1.10 0.19 -3 7 0 1.41 0.26 -3 -7 0 1.63 0.25 7 3 0 1.69 0.27 3 7 0 1.28 0.43 -7 -3 0 1.54 0.29 -7 3 0 1.40 0.30 3 -7 0 1.40 0.20 3 -7 0 1.41 0.36 -3 -7 0 1.08 0.24 7 3 0 1.31 0.25 -3 7 0 1.40 0.38 7 -3 0 0.93 0.25 3 7 0 1.90 0.24 -7 3 0 1.42 0.27 3 7 0 1.27 0.29 7 -4 0 21.45 0.80 -7 -4 0 20.55 0.87 -7 4 0 21.73 1.01 7 4 0 22.28 0.87 -7 -4 0 20.94 1.00 -4 7 0 21.18 0.97 7 4 0 24.07 1.07 -7 4 0 21.27 0.89 -4 -7 0 24.06 0.99 4 7 0 21.10 0.85 -4 7 0 22.08 0.85 4 -7 0 20.87 0.82 7 -4 0 20.43 0.98 4 7 0 22.38 1.00 -4 -7 0 22.79 0.86 -4 7 0 20.06 0.88 4 7 0 21.16 0.86 4 -7 0 19.58 0.93 -5 7 0 12.94 0.57 -7 5 0 12.27 0.75 7 -5 0 11.18 0.70 5 -7 0 12.16 0.52 -5 7 0 12.32 0.72 5 -7 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12.93 0.58 8 1 0 12.35 0.59 1 -8 0 13.71 0.65 -1 8 0 12.70 0.60 -8 1 0 10.91 0.76 -1 -8 0 13.87 0.68 1 8 0 12.89 0.58 8 -1 0 12.90 0.51 -8 -1 0 12.02 0.61 -8 1 0 12.41 0.62 8 1 0 12.68 0.53 1 -8 0 13.28 0.68 1 8 0 12.66 0.59 8 1 0 13.19 0.79 8 2 0 67.60 2.60 2 -8 0 67.38 2.46 -8 -2 0 64.38 2.53 -8 2 0 77.84 2.62 2 -8 0 66.99 2.49 2 8 0 65.84 2.41 -2 8 0 66.59 2.38 -8 -2 0 67.95 2.43 2 8 0 67.84 2.51 8 -2 0 66.03 2.52 2 8 0 67.15 2.40 -8 2 0 67.64 2.43 8 -2 0 66.49 2.36 -2 -8 0 68.03 2.48 8 2 0 66.26 2.37 -2 8 0 63.19 2.42 -8 2 0 59.46 2.55 -2 -8 0 68.30 2.39 8 -3 0 45.29 1.83 -3 8 0 48.47 1.68 3 -8 0 46.64 1.67 -8 3 0 46.28 1.86 -8 -3 0 45.87 1.72 3 -8 0 46.62 1.76 8 -3 0 47.08 1.65 -3 -8 0 45.93 1.79 -8 -3 0 44.53 1.83 3 8 0 46.60 1.71 8 3 0 41.59 1.78 3 8 0 45.63 1.69 -8 3 0 47.88 1.73 -8 3 0 47.10 1.72 3 8 0 48.31 1.83 -3 8 0 45.33 1.72 8 3 0 46.07 1.68 4 8 0 0.55 0.25 8 4 0 0.49 0.21 -4 8 0 0.48 0.22 8 -4 0 0.29 0.25 8 4 0 0.63 0.32 8 -4 0 0.59 0.17 4 8 0 0.61 0.25 4 8 0 0.75 0.24 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0 45.26 1.67 7 -8 0 43.72 1.62 8 7 0 45.49 1.65 -8 -7 0 44.59 1.80 -7 -8 0 44.12 1.79 -8 7 0 45.55 1.85 8 7 0 47.42 1.88 7 8 0 45.48 1.65 7 -8 0 45.32 1.78 -8 8 0 2.09 0.53 -8 8 0 1.79 0.36 8 8 0 2.29 0.51 8 -8 0 1.65 0.25 -8 8 0 1.29 0.31 -8 -8 0 1.74 0.34 8 8 0 1.76 0.32 8 -8 0 2.37 0.47 -8 -8 0 2.42 0.49 0 9 0 -0.29 0.21 9 0 0 -0.35 0.25 9 0 0 -0.21 0.17 -9 0 0 -0.20 0.24 0 -9 0 -0.09 0.19 9 0 0 -0.34 0.26 0 9 0 -0.37 0.25 -9 0 0 -0.56 0.28 0 -9 0 -0.05 0.21 -9 1 0 0.46 0.27 1 -9 0 0.59 0.20 -1 9 0 0.83 0.26 -1 -9 0 0.48 0.23 9 1 0 0.59 0.30 1 9 0 0.61 0.27 -1 -9 0 0.60 0.22 9 1 0 0.80 0.28 1 -9 0 0.41 0.23 9 -1 0 0.24 0.27 -9 -1 0 0.31 0.31 9 -1 0 0.54 0.28 -9 -1 0 0.33 0.27 -1 9 0 0.76 0.28 9 1 0 0.84 0.21 -1 9 0 0.83 0.22 -9 1 0 0.48 0.31 1 9 0 0.63 0.26 9 -1 0 0.94 0.19 -9 2 0 69.59 2.46 9 2 0 71.38 2.62 2 -9 0 67.74 2.52 -2 -9 0 69.53 2.52 -9 2 0 66.93 2.58 2 9 0 66.00 2.42 -2 -9 0 65.66 2.42 9 2 0 71.43 2.45 9 2 0 72.30 2.44 9 -2 0 63.32 2.55 2 9 0 68.10 2.44 -9 -2 0 63.67 2.56 2 9 0 68.00 2.54 -2 9 0 66.12 2.45 -2 9 0 66.77 2.41 -9 -2 0 66.00 2.45 2 -9 0 68.48 2.49 9 -2 0 62.03 2.38 9 3 0 14.16 0.87 -3 -9 0 11.87 0.72 -3 -9 0 12.20 0.58 -9 3 0 12.84 0.64 9 -3 0 12.20 0.77 -9 3 0 12.79 0.64 3 9 0 12.62 0.74 3 -9 0 12.22 0.72 -9 -3 0 12.62 0.78 -3 9 0 12.36 0.56 3 9 0 12.24 0.59 9 -3 0 11.60 0.52 -9 3 0 12.46 0.79 9 3 0 12.93 0.63 -3 9 0 11.70 0.61 3 -9 0 12.75 0.67 -9 -3 0 12.57 0.63 9 3 0 12.77 0.55 3 -9 0 11.94 0.55 3 9 0 12.30 0.60 9 4 0 44.93 1.83 -9 4 0 43.57 1.65 9 4 0 43.18 1.60 -4 9 0 44.93 1.73 -4 9 0 43.85 1.65 4 9 0 44.06 1.62 -4 -9 0 46.06 1.74 -9 -4 0 41.42 1.76 9 -4 0 40.09 1.75 9 -4 0 42.78 1.57 4 9 0 43.84 1.63 -9 -4 0 42.60 1.65 -9 4 0 44.43 1.66 -4 -9 0 45.42 1.62 4 -9 0 44.88 1.59 -4 9 0 44.92 1.61 -9 4 0 41.98 1.79 4 -9 0 43.07 1.70 9 4 0 43.69 1.64 5 9 0 31.61 1.32 -5 9 0 29.64 1.27 -9 -5 0 27.21 1.15 -9 5 0 29.03 1.16 9 5 0 29.17 1.11 -5 -9 0 32.06 1.13 -9 5 0 28.55 1.32 -5 -9 0 33.36 1.28 9 -5 0 27.51 1.27 9 5 0 30.16 1.38 -5 9 0 29.01 1.13 9 5 0 28.51 1.15 5 9 0 29.22 1.15 5 -9 0 29.72 1.23 -9 5 0 27.97 1.17 -9 -5 0 27.51 1.28 5 9 0 28.56 1.13 5 -9 0 28.84 1.11 9 -5 0 26.97 1.07 -5 9 0 27.67 1.16 9 -6 0 20.99 1.04 -9 6 0 21.34 0.92 6 -9 0 21.21 0.84 9 6 0 21.63 1.14 9 6 0 21.21 0.90 9 6 0 20.68 0.86 6 9 0 21.08 0.88 6 9 0 23.05 1.53 6 -9 0 22.29 1.00 -9 6 0 21.76 0.93 -9 -6 0 20.78 0.91 -6 -9 0 22.78 1.02 -6 -9 0 22.61 0.89 -9 6 0 21.59 1.09 -6 9 0 19.51 0.89 6 9 0 21.80 0.89 -9 -6 0 21.59 1.06 9 -6 0 20.83 0.82 -6 9 0 19.93 0.91 -6 9 0 22.47 1.05 7 -9 0 0.80 0.20 7 9 0 1.00 0.27 -9 7 0 0.96 0.31 -7 9 0 0.65 0.28 9 7 0 1.02 0.26 -9 -7 0 1.63 0.50 -9 7 0 0.66 0.29 9 7 0 0.38 0.32 -7 9 0 0.48 0.26 -9 7 0 0.65 0.30 7 9 0 0.41 0.29 -9 -7 0 1.04 0.31 -7 -9 0 1.67 0.33 9 -7 0 1.28 0.24 -7 9 0 0.85 0.31 -9 8 0 19.49 1.04 -8 9 0 19.86 1.04 9 8 0 18.04 1.07 -9 8 0 18.86 0.86 9 8 0 20.09 0.83 -8 -9 0 18.75 0.83 -8 9 0 19.20 0.87 -8 9 0 20.04 0.85 -8 -9 0 19.14 0.97 8 9 0 18.24 1.08 8 9 0 20.17 0.83 8 9 0 19.21 0.81 -9 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4.32 0.44 10 2 0 3.62 0.64 2 10 0 3.58 0.37 -2 -10 0 3.61 0.34 10 2 0 3.39 0.56 -10 -2 0 3.05 0.42 10 -2 0 3.57 0.56 -10 2 0 3.04 0.42 10 3 0 2.52 0.42 3 10 0 2.62 0.35 -10 -3 0 1.98 0.39 3 10 0 3.15 0.53 -10 3 0 2.28 0.41 3 -10 0 2.28 0.30 10 -3 0 2.44 0.26 10 3 0 2.45 0.34 -3 10 0 2.92 0.40 10 -3 0 3.10 0.53 -3 -10 0 2.16 0.34 3 10 0 2.52 0.37 3 -10 0 3.32 0.51 -4 -10 0 0.43 0.26 -4 10 0 0.78 0.28 4 -10 0 0.32 0.21 10 -4 0 0.51 0.26 10 4 0 0.59 0.23 -10 4 0 0.38 0.29 10 -4 0 0.72 0.19 10 4 0 0.42 0.33 4 -10 0 0.46 0.21 4 10 0 0.82 0.26 -10 4 0 1.11 0.33 -10 4 0 0.68 0.28 -4 10 0 0.70 0.24 -10 -4 0 0.46 0.26 10 4 0 0.61 0.31 4 10 0 0.49 0.26 4 10 0 0.60 0.26 -10 -4 0 0.39 0.31 10 -5 0 0.34 0.18 -5 10 0 0.64 0.29 10 -5 0 0.47 0.25 -10 5 0 0.56 0.31 -5 10 0 0.36 0.24 -10 5 0 0.43 0.30 5 10 0 0.58 0.26 -10 -5 0 0.26 0.31 5 -10 0 0.40 0.36 5 10 0 0.88 0.27 10 5 0 0.66 0.24 10 5 0 0.17 0.34 -10 5 0 0.42 0.27 5 10 0 0.26 0.27 5 -10 0 0.62 0.21 -5 10 0 0.71 0.26 -10 -5 0 0.41 0.27 10 5 0 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11.97 0.64 11 -1 0 12.07 0.65 -1 11 0 12.71 0.64 11 -1 0 12.45 0.83 1 11 0 12.57 0.62 -1 -11 0 13.79 0.73 1 11 0 12.42 0.64 -1 -11 0 12.48 0.76 -11 1 0 12.69 0.66 11 -2 0 34.72 1.29 -2 -11 0 34.58 1.45 2 11 0 33.91 1.35 2 -11 0 35.40 1.46 -11 -2 0 33.70 1.51 11 2 0 35.86 1.58 2 11 0 33.39 1.32 2 -11 0 35.24 1.41 -11 -2 0 34.56 1.37 -2 11 0 33.45 1.36 -2 -11 0 36.28 1.46 -2 -11 0 34.61 1.31 11 2 0 34.57 1.37 -11 2 0 35.21 1.37 11 -2 0 34.88 1.37 -11 2 0 34.07 1.52 11 -2 0 33.36 1.51 11 2 0 35.53 1.29 -3 11 0 1.66 0.39 3 -11 0 1.54 0.30 -11 3 0 2.03 0.55 3 -11 0 1.08 0.28 11 -3 0 2.18 0.54 11 3 0 1.15 0.33 -11 -3 0 1.18 0.33 11 -3 0 1.61 0.27 -3 11 0 1.56 0.27 11 3 0 0.94 0.37 -11 -3 0 2.02 0.54 3 11 0 2.10 0.35 -3 -11 0 0.74 0.29 -11 3 0 1.48 0.34 3 11 0 1.56 0.37 11 3 0 1.57 0.30 4 -11 0 2.89 0.44 11 -4 0 3.53 0.55 4 -11 0 3.44 0.56 -4 -11 0 3.48 0.35 -4 11 0 2.70 0.33 11 -4 0 2.88 0.38 4 11 0 3.78 0.59 -11 -4 0 3.38 0.55 4 11 0 3.31 0.39 4 11 0 3.39 0.36 -11 -4 0 2.78 0.40 -4 11 0 3.33 0.42 4 -11 0 2.83 0.32 -11 4 0 3.18 0.58 11 4 0 2.64 0.44 -11 4 0 2.96 0.42 -4 -11 0 2.64 0.52 11 4 0 2.89 0.33 11 4 0 2.03 0.68 5 -11 0 20.75 0.99 11 5 0 20.58 1.17 11 -5 0 20.23 1.07 5 11 0 21.07 1.24 -5 11 0 20.95 0.92 5 -11 0 21.14 0.85 -11 5 0 20.98 0.93 -11 -5 0 19.28 1.08 -5 -11 0 23.41 0.90 -5 -11 0 23.60 1.06 5 11 0 22.71 0.92 -11 -5 0 19.68 0.93 11 5 0 20.63 0.92 11 -5 0 20.85 0.85 5 11 0 21.64 0.89 11 5 0 21.44 0.87 -11 5 0 20.66 1.10 -11 5 0 20.93 0.95 -6 11 0 2.71 0.37 -11 -6 0 3.60 0.58 6 -11 0 2.62 0.32 -6 11 0 4.18 0.44 11 -6 0 2.76 0.30 -11 6 0 3.41 0.45 6 11 0 2.88 0.62 6 -11 0 3.72 0.50 -6 -11 0 4.37 0.38 -11 6 0 3.50 0.60 11 6 0 2.39 0.43 -6 -11 0 4.05 0.52 11 -6 0 4.26 0.56 -11 6 0 3.14 0.42 11 6 0 3.19 0.36 6 11 0 3.30 0.40 -11 -6 0 2.63 0.41 6 11 0 3.37 0.39 11 7 0 30.42 1.17 -7 -11 0 31.79 1.35 7 11 0 28.88 1.43 7 -11 0 30.26 1.15 -11 7 0 29.85 1.42 11 7 0 29.95 1.22 -11 -7 0 28.42 1.39 -7 11 0 30.32 1.39 -11 7 0 29.54 1.23 7 11 0 31.96 1.22 7 11 0 30.43 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36.90 1.62 12 -6 0 36.35 1.62 6 12 0 38.64 1.47 -12 6 0 38.15 1.50 -6 -12 0 40.48 1.62 -12 6 0 35.55 1.66 -7 12 0 3.89 0.47 -12 -7 0 3.71 0.57 -7 -12 0 4.62 0.41 12 -7 0 3.12 0.35 7 12 0 4.75 0.43 7 12 0 4.61 0.45 -12 7 0 4.51 0.69 12 7 0 4.32 0.42 7 12 0 4.02 0.72 -7 12 0 3.70 0.43 7 -12 0 3.86 0.36 12 7 0 4.21 0.49 -12 7 0 3.72 0.47 8 12 0 2.48 0.73 8 12 0 3.54 0.45 -8 12 0 3.09 0.43 8 -12 0 3.22 0.34 -12 8 0 2.83 0.47 -12 8 0 2.43 0.48 -12 8 0 3.40 0.70 -8 12 0 3.02 0.67 8 12 0 2.89 0.41 -8 -12 0 3.83 0.42 -12 -8 0 2.37 0.45 -8 12 0 2.80 0.46 -9 12 0 0.10 0.33 9 12 0 0.64 0.33 -12 9 0 -0.22 0.35 -12 9 0 -0.23 0.37 -12 9 0 0.26 0.57 9 12 0 -0.36 0.38 -9 12 0 0.15 0.35 -9 -12 0 0.19 0.36 12 9 0 0.38 0.31 9 12 0 0.30 0.31 9 -12 0 -0.11 0.25 -12 -9 0 0.05 0.35 -12 10 0 2.50 0.53 -10 12 0 2.19 0.48 -12 10 0 1.92 0.48 10 -12 0 1.98 0.36 -12 -10 0 2.44 0.44 10 12 0 2.12 0.41 12 10 0 2.41 0.39 -10 12 0 1.37 0.38 -12 11 0 3.09 0.50 11 12 0 3.52 0.46 -11 12 0 3.82 0.54 11 -12 0 3.20 0.50 -11 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0.87 4 3 -28 7.95 0.75 3 4 28 7.44 0.59 -3 4 -28 7.42 0.79 -3 4 -28 7.39 0.56 4 3 -28 6.94 0.62 -3 4 -28 7.12 0.56 3 4 28 6.99 0.48 -3 -4 28 7.60 0.46 4 -4 28 1.88 0.30 -4 4 -28 1.81 0.41 4 4 -28 2.23 0.70 -4 4 28 1.51 0.38 -4 4 -28 2.67 0.68 -4 4 -28 2.17 0.45 4 4 28 2.19 0.33 4 4 -28 1.05 0.40 -4 -4 28 2.03 0.40 -4 -4 28 2.24 0.37 -5 0 -28 5.76 1.32 0 5 28 7.40 0.56 5 0 28 6.91 0.45 0 5 28 7.22 0.46 0 -5 28 5.97 0.54 -5 0 -28 6.78 0.60 -5 0 -28 6.41 0.80 0 5 -28 7.43 0.59 0 -5 -28 6.65 0.60 5 0 -28 6.83 0.61 -5 -1 28 1.29 0.37 5 -1 -28 1.14 0.42 -5 1 -28 1.42 0.43 5 1 28 1.74 0.30 1 -5 28 1.54 0.29 -1 5 28 1.61 0.37 -1 -5 -28 1.29 0.42 -5 1 -28 0.96 0.40 1 5 -28 1.52 0.41 -1 5 28 1.08 0.28 1 5 28 1.05 0.36 5 1 -28 1.45 0.43 5 1 -28 1.11 0.52 5 1 -28 1.87 0.66 -1 -5 28 1.08 0.39 5 -1 28 1.91 0.31 1 -5 -28 1.84 0.45 -5 1 28 1.65 0.40 -1 -5 28 1.56 0.29 1 5 28 1.27 0.29 -5 -2 28 32.64 1.34 5 2 28 33.01 1.26 2 5 -28 32.65 1.37 -5 2 -28 33.86 1.61 -5 2 -28 33.41 1.32 2 -5 28 33.68 1.26 5 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0.0000 2.1933 21 0 11 0.1839 0.0000 21 0 12 0.0000 3.2221 21 0 13 0.5493 0.0000 21 0 14 0.0000 0.5961 21 1 0 -0.9451 0.0000 21 1 1 -1.1260 1.0427 21 1 2 2.6128 -1.1984 21 1 3 1.3125 2.0672 21 1 4 -1.3398 -0.3665 21 1 5 0.7415 1.8329 21 1 6 -0.5624 1.0865 21 1 7 -0.7331 -0.1700 21 1 8 1.5926 1.4283 21 1 9 2.2400 -2.6728 21 1 10 -0.9534 2.2950 21 1 11 -0.3004 -2.3773 21 1 12 -0.3702 1.8947 21 1 13 0.6091 0.8573 21 1 14 -2.0528 -0.9922 21 2 0 0.4161 -0.0000 21 2 1 -1.1338 0.9021 21 2 2 -2.2721 0.7674 21 2 3 -1.5711 -0.7849 21 2 4 -0.3123 2.9491 21 2 5 -2.1075 0.0978 21 2 6 -1.0616 -0.5248 21 2 7 -0.9098 0.9121 21 2 8 -0.4701 -0.3704 21 2 9 -0.2915 -0.5223 21 2 10 -0.9021 -0.6687 21 2 11 0.4813 -0.0444 21 2 12 -1.6667 1.1738 21 2 13 0.0808 -0.9375 21 3 0 0.6751 0.0000 21 3 1 -0.8517 -0.1485 21 3 2 1.2835 -3.4076 21 3 3 0.5641 0.1304 21 3 4 -1.4730 -0.0804 21 3 5 -2.0599 -4.6727 21 3 6 1.0984 -0.0595 21 3 7 -1.8876 1.0845 21 3 8 -0.1162 1.2379 21 3 9 -3.2569 0.3235 21 3 10 2.1936 2.6519 21 3 11 4.7890 2.2705 21 3 12 -0.6491 0.5649 21 3 13 0.3501 2.0629 21 4 0 -3.2590 -0.0000 21 4 1 -1.7694 -0.0981 21 4 2 -3.7895 2.3765 21 4 3 0.0324 1.7272 21 4 4 -1.1915 -1.0868 21 4 5 0.6796 1.0639 21 4 6 1.4137 1.3541 21 4 7 1.4764 1.3715 21 4 8 2.1790 -1.1511 21 4 9 1.0220 -3.2286 21 4 10 0.3087 -1.1089 21 4 11 -0.5719 -1.2340 21 4 12 -3.2927 -1.5481 21 5 0 0.1996 0.0000 21 5 1 -0.5284 -1.8675 21 5 2 -2.5049 1.4300 21 5 3 -2.1902 -1.3105 21 5 4 0.9940 -1.0713 21 5 5 0.1749 -0.9962 21 5 6 -4.3327 -2.1014 21 5 7 -0.7826 -3.3521 21 5 8 1.3189 -0.5371 21 5 9 1.5557 0.6167 21 5 10 -1.3454 1.2903 21 6 0 -5.3100 0.0000 21 6 1 -1.6944 2.0920 21 6 2 -1.7415 -0.4650 21 6 3 -1.1778 1.9256 21 6 4 -5.4359 -0.6286 21 6 5 -3.0076 4.2810 21 6 6 0.3545 2.0312 21 6 7 1.6588 -0.1299 21 7 0 -0.9646 0.0000 21 7 1 2.8261 1.4506 21 7 2 0.1130 1.8626 22 0 0 3.3359 0.0000 22 0 1 0.0000 1.9639 22 0 2 1.6790 0.0000 22 0 3 0.0000 1.4212 22 0 4 1.2753 0.0000 22 0 5 0.0000 1.7097 22 1 0 1.3869 -0.0000 22 1 1 1.2518 -0.1677 22 1 2 2.6317 -0.5571 22 1 3 0.0596 1.0578 22 1 4 1.1516 -1.7896 22 1 5 0.0334 -1.5050 22 2 0 1.7213 -0.0000 22 2 1 0.5499 -2.6081 22 2 2 0.1934 -0.3008 22 2 3 1.6502 2.3526 ; _shelx_shelxl_version_number 2014/7 _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 0.66447(3) 0.33553(3) 0.5000 0.0374(2) Uani 1 2 d S T P . . Al2 Al 0.63693(4) 0.40980(3) 0.42095(2) 0.03669(16) Uani 1 1 d . . . . . Al3 Al 0.5000 0.5000 0.38618(2) 0.0390(2) Uani 1 2 d S T P . . O2 O 0.56884(8) 0.48359(7) 0.42037(3) 0.0373(3) Uani 1 1 d . . . . . H2 H 0.5696 0.5158 0.4394 0.045 Uiso 1 1 calc R . . . . O3 O 0.67059(9) 0.43825(9) 0.37522(4) 0.0448(4) Uani 1 1 d . . . . . O1 O 0.60716(8) 0.37568(8) 0.46485(3) 0.0389(3) Uani 1 1 d . . . . . H1 H 0.5577 0.3792 0.4697 0.047 Uiso 1 1 calc R . . . . O4 O 0.56867(10) 0.48167(9) 0.34931(4) 0.0482(4) Uani 1 1 d . . . . . C1 C 0.63438(14) 0.46068(12) 0.34901(6) 0.0443(5) Uani 1 1 d . . . . . C26 C 0.79197(15) 0.65909(14) 0.14833(7) 0.0563(6) Uani 1 1 d . . . . . H26 H 0.7895 0.6654 0.1728 0.068 Uiso 1 1 calc R . . . . C23 C 0.79242(16) 0.64165(14) 0.07508(6) 0.0551(6) Uani 1 1 d . . . . . H23 H 0.7912 0.6355 0.0506 0.066 Uiso 1 1 calc R . . . . C20 C 1.00900(13) 0.15439(12) 0.11559(5) 0.0419(5) Uani 1 1 d . . . . . C25 C 0.78721(15) 0.71979(13) 0.12536(6) 0.0485(6) Uani 1 1 d . . . . . H25 H 0.7838 0.7665 0.1347 0.058 Uiso 1 1 calc R . . . . C22 C 0.79925(18) 0.58108(15) 0.09740(7) 0.0632(8) Uani 1 1 d . . . . . H22 H 0.8031 0.5346 0.0878 0.076 Uiso 1 1 calc R . . . . C24 C 0.78755(14) 0.71008(13) 0.08952(6) 0.0438(5) Uani 1 1 d . . . . . C27 C 0.79120(12) 0.77570(12) 0.06610(5) 0.0399(5) Uani 1 1 d . . . . . C17 C 0.97538(14) 0.22229(13) 0.13049(6) 0.0491(6) Uani 1 1 d . . . . . C7 C 0.64196(16) 0.49769(16) 0.28502(6) 0.0609(7) Uani 1 1 d . . . . . H7 H 0.5972 0.5208 0.2875 0.073 Uiso 1 1 calc R . . . . C21 C 0.80025(14) 0.59058(14) 0.13414(6) 0.0510(6) Uani 1 1 d . . . . . C5 C 0.74427(18) 0.46443(14) 0.24862(7) 0.0618(8) Uani 1 1 d . . . . . C16 C 0.90918(15) 0.21431(15) 0.14922(7) 0.0571(7) Uani 1 1 d . . . . . H16 H 0.8889 0.1684 0.1522 0.069 Uiso 1 1 calc R . . . . C8 C 0.78211(17) 0.46499(14) 0.21344(7) 0.0605(7) Uani 1 1 d . . . . . C2 C 0.67291(15) 0.46285(13) 0.31416(6) 0.0504(6) Uani 1 1 d . . . . . C18 C 1.00439(16) 0.29184(13) 0.12625(6) 0.0546(6) Uani 1 1 d . . . . . H18 H 1.0483 0.2975 0.1143 0.065 Uiso 1 1 calc R . . . . C3 C 0.74190(16) 0.43040(14) 0.31014(6) 0.0572(7) Uani 1 1 d . . . . . H3 H 0.7643 0.4086 0.3295 0.069 Uiso 1 1 calc R . . . . C4 C 0.77597(16) 0.43073(15) 0.27807(7) 0.0603(7) Uani 1 1 d . . . . . H4 H 0.8210 0.4082 0.2757 0.072 Uiso 1 1 calc R . . . . C14 C 0.90312(18) 0.34349(14) 0.15795(7) 0.0651(8) Uani 1 1 d . . . . . C6 C 0.67622(18) 0.49846(17) 0.25303(6) 0.0651(8) Uani 1 1 d . . . . . H6 H 0.6545 0.5217 0.2339 0.078 Uiso 1 1 calc R . . . . C13 C 0.77411(16) 0.52470(15) 0.19077(6) 0.0614(7) Uani 1 1 d . . . . . H13 H 0.7449 0.5635 0.1977 0.074 Uiso 1 1 calc R . . . . C19 C 0.96997(16) 0.35118(14) 0.13912(6) 0.0585(7) Uani 1 1 d . . . . . H19 H 0.9899 0.3972 0.1357 0.070 Uiso 1 1 calc R . . . . C10 C 0.86035(18) 0.40793(15) 0.17013(7) 0.0680(8) Uani 1 1 d . . . . . C15 C 0.87517(17) 0.27395(15) 0.16286(7) 0.0649(8) Uani 1 1 d . . . . . H15 H 0.8324 0.2680 0.1757 0.078 Uiso 1 1 calc R . . . . C12 C 0.80902(17) 0.52720(14) 0.15789(7) 0.0597(7) Uani 1 1 d . . . . . C11 C 0.85318(17) 0.46817(14) 0.14817(7) 0.0626(8) Uani 1 1 d . . . . . H11 H 0.8780 0.4694 0.1267 0.075 Uiso 1 1 calc R . . . . C9 C 0.82613(18) 0.40743(15) 0.20293(7) 0.0641(8) Uani 1 1 d . . . . . H9 H 0.8327 0.3680 0.2181 0.077 Uiso 1 1 calc R . . . . O8 O 0.79135(8) 0.83704(8) 0.08108(4) 0.0429(4) Uani 1 1 d . . . . . O10 O 0.73993(8) 0.40702(9) 0.49033(4) 0.0444(4) Uani 1 1 d . . . . . O5 O 1.07230(9) 0.15976(8) 0.10215(3) 0.0400(3) Uani 1 1 d . . . . . O6 O 0.97260(9) 0.09859(9) 0.11736(4) 0.0468(4) Uani 1 1 d . . . . . O9 O 0.70837(9) 0.47271(9) 0.44125(4) 0.0462(4) Uani 1 1 d . . . . . O7 O 0.79624(9) 0.76656(8) 0.03257(4) 0.0446(4) Uani 1 1 d . . . . . C28 C 0.74561(14) 0.45887(14) 0.46932(7) 0.0512(6) Uani 1 1 d . . . . . H28 H 0.7819 0.4924 0.4747 0.061 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 0.0437(3) 0.0437(3) 0.0247(4) -0.0028(3) -0.0028(3) 0.0014(4) Al2 0.0467(4) 0.0380(3) 0.0254(3) -0.0005(3) 0.0012(3) 0.0005(3) Al3 0.0520(6) 0.0398(5) 0.0251(4) 0.000 0.000 0.0042(4) O2 0.0531(9) 0.0355(7) 0.0233(7) -0.0018(6) 0.0010(6) -0.0003(6) O3 0.0553(9) 0.0463(9) 0.0328(8) 0.0042(7) 0.0077(7) 0.0039(7) O1 0.0434(8) 0.0476(9) 0.0256(7) -0.0013(6) -0.0023(6) 0.0054(7) O4 0.0619(11) 0.0595(10) 0.0231(7) 0.0007(7) 0.0045(7) 0.0115(8) C1 0.0596(15) 0.0422(12) 0.0310(11) 0.0001(9) 0.0069(10) 0.0103(11) C26 0.0766(18) 0.0550(15) 0.0374(12) 0.0035(11) 0.0151(12) 0.0093(13) C23 0.0836(18) 0.0533(15) 0.0283(11) 0.0016(10) 0.0082(12) -0.0073(13) C20 0.0523(14) 0.0411(12) 0.0323(10) -0.0040(9) 0.0022(10) 0.0050(11) C25 0.0707(16) 0.0387(12) 0.0360(12) 0.0055(10) 0.0050(11) 0.0039(11) C22 0.101(2) 0.0436(14) 0.0447(14) 0.0006(11) 0.0245(14) 0.0053(14) C24 0.0549(14) 0.0434(13) 0.0330(11) 0.0065(10) 0.0009(10) -0.0014(10) C27 0.0477(13) 0.0442(13) 0.0280(10) 0.0050(9) -0.0030(9) -0.0073(10) C17 0.0664(16) 0.0503(14) 0.0307(11) -0.0001(10) 0.0141(10) 0.0028(12) C7 0.0708(17) 0.0653(16) 0.0466(13) 0.0099(13) 0.0209(13) 0.0269(14) C21 0.0653(16) 0.0500(14) 0.0375(12) 0.0105(11) 0.0179(11) 0.0065(12) C5 0.092(2) 0.0508(15) 0.0424(13) 0.0164(11) 0.0270(13) 0.0213(14) C16 0.0711(17) 0.0500(14) 0.0504(14) 0.0045(12) 0.0212(13) -0.0038(13) C8 0.0809(19) 0.0506(15) 0.0500(14) 0.0094(12) 0.0279(13) 0.0166(13) C2 0.0686(16) 0.0496(14) 0.0331(11) 0.0103(10) 0.0138(11) 0.0099(12) C18 0.0718(17) 0.0449(14) 0.0471(13) 0.0006(11) 0.0200(13) 0.0022(12) C3 0.0869(19) 0.0499(14) 0.0347(12) 0.0117(11) 0.0130(12) 0.0195(13) C4 0.0762(18) 0.0562(16) 0.0485(14) 0.0075(12) 0.0170(13) 0.0227(14) C14 0.098(2) 0.0483(15) 0.0484(14) 0.0105(12) 0.0363(15) 0.0139(14) C6 0.095(2) 0.0670(17) 0.0340(12) 0.0146(12) 0.0161(13) 0.0289(17) C13 0.085(2) 0.0613(16) 0.0373(13) 0.0135(11) 0.0182(13) 0.0249(14) C19 0.0823(19) 0.0512(15) 0.0420(13) 0.0082(11) 0.0317(13) 0.0036(13) C10 0.095(2) 0.0527(16) 0.0559(16) 0.0080(12) 0.0351(15) 0.0167(15) C15 0.082(2) 0.0517(15) 0.0606(16) 0.0087(13) 0.0428(15) 0.0045(14) C12 0.086(2) 0.0479(15) 0.0455(14) 0.0061(11) 0.0219(13) 0.0068(13) C11 0.084(2) 0.0560(16) 0.0473(14) 0.0069(12) 0.0289(14) 0.0125(14) C9 0.094(2) 0.0493(15) 0.0491(14) 0.0144(12) 0.0341(14) 0.0130(14) O8 0.0518(9) 0.0435(8) 0.0334(7) -0.0001(7) 0.0031(7) -0.0045(7) O10 0.0428(8) 0.0540(10) 0.0363(8) 0.0001(7) 0.0004(6) -0.0027(7) O5 0.0524(9) 0.0400(8) 0.0276(7) -0.0024(6) 0.0079(7) 0.0012(7) O6 0.0592(10) 0.0415(9) 0.0398(8) -0.0060(7) 0.0092(7) -0.0030(8) O9 0.0468(9) 0.0492(9) 0.0427(8) -0.0025(7) 0.0021(7) -0.0056(7) O7 0.0587(10) 0.0485(9) 0.0264(8) 0.0026(6) -0.0010(7) -0.0107(7) C28 0.0507(14) 0.0548(15) 0.0482(14) -0.0052(12) -0.0025(11) -0.0077(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0090 0.0040 '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 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.1200 0.1100 '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 93.39(9) 8_666 . O1 Al1 O10 91.96(7) . 8_666 O1 Al1 O10 91.96(7) 8_666 . O1 Al1 O10 90.13(7) 8_666 8_666 O1 Al1 O10 90.13(7) . . O1 Al1 O7 173.02(7) 8_666 6_645 O1 Al1 O7 91.12(6) 8_666 2_645 O1 Al1 O7 173.02(7) . 2_645 O1 Al1 O7 91.12(6) . 6_645 O10 Al1 O10 176.96(11) 8_666 . O7 Al1 O10 93.35(7) 6_645 . O7 Al1 O10 93.35(7) 2_645 8_666 O7 Al1 O10 84.40(7) 2_645 . O7 Al1 O10 84.40(7) 6_645 8_666 O7 Al1 O7 84.90(10) 6_645 2_645 O2 Al2 O3 90.45(7) . . O2 Al2 O1 93.38(7) . . O2 Al2 O8 176.45(7) . 6_645 O2 Al2 O5 93.63(7) . 5_455 O2 Al2 O9 91.50(7) . . O3 Al2 O5 88.48(7) . 5_455 O3 Al2 O9 88.46(7) . . O1 Al2 O3 175.90(8) . . O1 Al2 O8 90.15(7) . 6_645 O1 Al2 O5 89.83(7) . 5_455 O1 Al2 O9 92.87(7) . . O8 Al2 O3 86.03(7) 6_645 . O8 Al2 O5 86.71(7) 6_645 5_455 O8 Al2 O9 87.99(7) 6_645 . O9 Al2 O5 174.06(8) . 5_455 O2 Al3 O2 90.52(9) . 3_665 O2 Al3 O4 177.70(7) 3_665 . O2 Al3 O4 91.53(6) 3_665 3_665 O2 Al3 O4 177.70(7) . 3_665 O2 Al3 O4 91.53(6) . . O2 Al3 O6 91.36(7) . 6_655 O2 Al3 O6 94.36(7) . 5_455 O2 Al3 O6 91.36(7) 3_665 5_455 O2 Al3 O6 94.36(7) 3_665 6_655 O4 Al3 O4 86.45(10) 3_665 . O6 Al3 O4 86.64(7) 6_655 . O6 Al3 O4 87.44(7) 6_655 3_665 O6 Al3 O4 87.44(7) 5_455 . O6 Al3 O4 86.64(7) 5_455 3_665 O6 Al3 O6 171.87(11) 5_455 6_655 Al3 O2 Al2 126.72(8) . . C1 O3 Al2 128.88(15) . . Al1 O1 Al2 127.44(9) . . C1 O4 Al3 133.67(14) . . O3 C1 O4 126.5(2) . . O3 C1 C2 116.6(2) . . O4 C1 C2 116.8(2) . . C21 C26 C25 119.4(2) . . C24 C23 C22 119.7(2) . . O5 C20 C17 117.4(2) . . O6 C20 C17 116.8(2) . . O6 C20 O5 125.8(2) . . C24 C25 C26 120.2(2) . . C21 C22 C23 119.8(2) . . C23 C24 C27 120.09(19) . . C25 C24 C23 120.9(2) . . C25 C24 C27 118.7(2) . . O8 C27 C24 117.18(18) . . O8 C27 O7 124.05(19) . . O7 C27 C24 118.7(2) . . C16 C17 C20 117.0(2) . . C18 C17 C20 124.2(2) . . C18 C17 C16 118.8(2) . . C6 C7 C2 121.0(2) . . C26 C21 C22 119.9(2) . . C26 C21 C12 119.8(2) . . C22 C21 C12 120.3(2) . . C4 C5 C8 120.8(2) . . C4 C5 C6 118.2(2) . . C6 C5 C8 120.9(2) . . C15 C16 C17 120.0(2) . . C13 C8 C5 119.8(2) . . C9 C8 C5 121.2(2) . . C9 C8 C13 119.0(2) . . C7 C2 C1 120.8(2) . . C7 C2 C3 118.5(2) . . C3 C2 C1 120.7(2) . . C19 C18 C17 121.3(2) . . C4 C3 C2 120.5(2) . . C3 C4 C5 121.0(3) . . C19 C14 C10 121.9(2) . . C15 C14 C19 118.4(2) . . C15 C14 C10 119.6(2) . . C7 C6 C5 120.7(2) . . C12 C13 C8 121.3(2) . . C18 C19 C14 120.1(2) . . C11 C10 C14 119.9(2) . . C9 C10 C14 120.5(2) . . C9 C10 C11 119.6(2) . . C16 C15 C14 121.3(2) . . C13 C12 C21 120.9(2) . . C13 C12 C11 118.2(2) . . C11 C12 C21 120.9(2) . . C10 C11 C12 121.0(2) . . C10 C9 C8 120.9(2) . . C27 O8 Al2 128.29(14) . 6_655 C28 O10 Al1 134.19(16) . . C20 O5 Al2 133.13(14) . 5 C20 O6 Al3 130.86(15) . 5 C28 O9 Al2 125.17(16) . . C27 O7 Al1 125.22(14) . 4_564 O10 C28 O9 129.1(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.8462(15) 8_666 Al1 O1 1.8462(15) . Al1 O10 1.9444(16) . Al1 O10 1.9444(16) 8_666 Al1 O7 1.9063(16) 6_645 Al1 O7 1.9063(16) 2_645 Al2 O2 1.8450(16) . Al2 O3 1.9043(15) . Al2 O1 1.8518(15) . Al2 O8 1.8789(16) 6_645 Al2 O5 1.9502(16) 5_455 Al2 O9 1.9091(17) . Al3 O2 1.8307(16) . Al3 O2 1.8308(15) 3_665 Al3 O4 1.9071(16) . Al3 O4 1.9070(16) 3_665 Al3 O6 1.8850(16) 6_655 Al3 O6 1.8850(16) 5_455 O3 C1 1.260(3) . O4 C1 1.268(3) . C1 C2 1.493(3) . C26 C25 1.415(3) . C26 C21 1.376(4) . C23 C22 1.401(4) . C23 C24 1.373(3) . C20 C17 1.501(3) . C20 O5 1.272(3) . C20 O6 1.226(3) . C25 C24 1.362(3) . C22 C21 1.396(3) . C24 C27 1.496(3) . C27 O8 1.261(3) . C27 O7 1.278(2) . C17 C16 1.414(3) . C17 C18 1.394(3) . C7 C2 1.393(3) . C7 C6 1.360(3) . C21 C12 1.478(3) . C5 C8 1.497(3) . C5 C4 1.398(4) . C5 C6 1.408(4) . C16 C15 1.362(4) . C8 C13 1.398(3) . C8 C9 1.389(4) . C2 C3 1.409(4) . C18 C19 1.351(4) . C3 C4 1.361(3) . C14 C19 1.426(4) . C14 C10 1.494(4) . C14 C15 1.390(4) . C13 C12 1.396(3) . C10 C11 1.389(4) . C10 C9 1.387(3) . C12 C11 1.403(4) . O8 Al2 1.8788(16) 6_655 O10 C28 1.243(3) . O5 Al2 1.9502(16) 5 O6 Al3 1.8851(16) 5 O9 C28 1.285(3) . O7 Al1 1.9064(16) 4_564 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 _smtbx_masks_void_content 1 -0.153 -0.207 -0.106 8866.0 8218.7 None