#------------------------------------------------------------------------------ #$Date: 2026-09-24 07:42:57 +0100 (Thu, 24 Sep 2026) $ #$Revision: 306901 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519528.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_4519528 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 'C28 H18 Al2 O10' _chemical_formula_sum 'C28 H18 Al2 O10' _chemical_formula_weight 568.38 _chemical_name_common MOF-520_2.24GPa _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 19.130(3) _cell_length_b 19.130(3) _cell_length_c 36.480(7) _cell_measurement_reflns_used 4198 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 12.42 _cell_measurement_theta_min 2.21 _cell_volume 13350(4) _computing_cell_refinement 'SAINT V8.34A Bruker-AXS, Madison WI' _computing_data_collection 'Bruker APEX2 Bruker-AXS, Madison WI' _computing_data_reduction 'SAINT V8.34A Bruker-AXS, Madison WI' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.378 _diffrn_measured_fraction_theta_max 0.952 _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 0.0567 _diffrn_reflns_av_unetI/netI 0.0652 _diffrn_reflns_Laue_measured_fraction_full 0.378 _diffrn_reflns_Laue_measured_fraction_max 0.952 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 11629 _diffrn_reflns_point_group_measured_fraction_full 0.361 _diffrn_reflns_point_group_measured_fraction_max 0.946 _diffrn_reflns_theta_full 17.311 _diffrn_reflns_theta_max 12.449 _diffrn_reflns_theta_min 0.839 _diffrn_source ; Advanced Light Source, station 12.2.2 ; _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.029 _exptl_absorpt_correction_T_max 0.7436 _exptl_absorpt_correction_T_min 0.5946 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1180 before and 0.0640 after correction. The Ratio of minimum to maximum transmission is 0.7996. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 0.566 _exptl_crystal_description block _exptl_crystal_F_000 2336 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.146 _refine_diff_density_min -0.254 _refine_diff_density_rms 0.028 _refine_ls_abs_structure_details ; Flack x determined using 1264 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.2(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 362 _refine_ls_number_reflns 4366 _refine_ls_number_restraints 336 _refine_ls_restrained_S_all 0.981 _refine_ls_R_factor_all 0.0590 _refine_ls_R_factor_gt 0.0465 _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^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1261 _refine_ls_wR_factor_ref 0.1332 _reflns_Friedel_coverage 0.698 _reflns_Friedel_fraction_full 0.339 _reflns_Friedel_fraction_max 0.938 _reflns_number_gt 3499 _reflns_number_total 4366 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00169_si_002.cif _cod_data_source_block MOF520_2.24GPa _cod_original_cell_volume 13350(5) _cod_database_code 4519528 _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 0.7436 _shelx_estimated_absorpt_t_min 0.5946 _exptl_absorpt_special_details ; Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The pressure of 2.24 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 O3, Al1, O1, O10, Al2, H1, C28, O2, O9, H28, Al3, H2, C1, O4, C2, C7, C3, H7, C6, H3, C4, H6, C5, H4, C8, C13, C9, H13, C12, C10, H9, C21, C11, C14, C26, C22, H11, C19, C15, H26, C25, C23, H22, C18, H19, C16, H15, H25, C24, H23, C17, H18, H16, C27, C20, O8, O7, O5, O6, Al1, O1, Al1, O10, Al2, O1, O1, H1, O10, C28, Al2, O2, Al2, O3, Al2, O9, O9, C28, C28, H28, Al3, O2, O2, H2, O3, C1, Al3, O4, O4, C1, C2, C1, C7, C2, C3, C2, C7, H7, C7, C6, C3, H3, C4, C3, C6, H6, C6, C5, C5, C4, C4, H4, C8, C5, C8, C13, C9, C8, C13, H13, C13, C12, C9, C10, C9, H9, C21, C12, C12, C11, C14, C10, C11, C10, C26, C21, C22, C21, C11, H11, C19, C14, C15, C14, C26, H26, C26, C25, C23, C22, C22, H22, C19, C18, C19, H19, C16, C15, C15, H15, C25, H25, C25, C24, C23, H23, C24, C23, C18, C17, C18, H18, C17, C16, C16, H16, C27, C24, C20, C17, O8, C27, O7, C27, O5, C20, O6, C20 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3.a Aromatic/amide H refined with riding coordinates: O2(H2), O1(H1), C26(H26), C23(H23), C25(H25), C22(H22), C7(H7), C16(H16), C18(H18), C6(H6), C13(H13), C19(H19), C15(H15), C9(H9), C28(H28), C3(H3), C4(H4), C11(H11) ; _shelx_res_file ; TITL P5_25kev_0m in P42212 #94 REM reset to P42212 #94 CELL 0.49594 19.13 19.13 36.48 90 90 90 ZERR 220 0.00271 0.00271 0.0073 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 220 220 220 220 RIGU O3 Al1 O1 O10 Al2 H1 C28 O2 O9 H28 Al3 H2 C1 O4 C2 C7 C3 H7 C6 H3 C4 H6 = C5 H4 C8 C13 C9 H13 C12 C10 H9 C21 C11 C14 C26 C22 H11 C19 C15 H26 C25 C23 = H22 C18 H19 C16 H15 H25 C24 H23 C17 H18 H16 C27 C20 O8 O7 O5 O6 AL1 O1 AL1 = O10 AL2 O1 O1 H1 O10 C28 AL2 O2 AL2 O3 AL2 O9 O9 C28 C28 H28 AL3 O2 O2 H2 O3 = C1 AL3 O4 O4 C1 C2 C1 C7 C2 C3 C2 C7 H7 C7 C6 C3 H3 C4 C3 C6 H6 C6 C5 C5 C4 = C4 H4 C8 C5 C8 C13 C9 C8 C13 H13 C13 C12 C9 C10 C9 H9 C21 C12 C12 C11 C14 = C10 C11 C10 C26 C21 C22 C21 C11 H11 C19 C14 C15 C14 C26 H26 C26 C25 C23 C22 = C22 H22 C19 C18 C19 H19 C16 C15 C15 H15 C25 H25 C25 C24 C23 H23 C24 C23 C18 = C17 C18 H18 C17 C16 C16 H16 C27 C24 C20 C17 O8 C27 O7 C27 O5 C20 O6 C20 L.S. 24 PLAN 20 TEMP 23 BOND ABIN acta fmap 2 REM REM REM WGHT 0.085000 FVAR 0.10389 AL1 4 0.663738 0.336262 0.500000 10.50000 0.05581 0.05581 = 0.04580 -0.00483 -0.00483 0.00976 AL2 4 0.616148 0.388864 0.416457 11.00000 0.05694 0.04823 = 0.06122 -0.00036 -0.00218 0.01418 AL3 4 0.500000 0.500000 0.383072 10.50000 0.05983 0.04737 = 0.03761 0.00000 0.00000 0.01166 O2 3 0.564937 0.471629 0.418746 11.00000 0.05436 0.05658 = 0.05029 -0.00330 0.00217 0.00936 AFIX 43 H2 2 0.571969 0.500747 0.438825 11.00000 -1.20000 AFIX 0 O3 3 0.639668 0.399855 0.365699 11.00000 0.07540 0.05535 = 0.06472 0.00708 0.01344 0.01656 O1 3 0.600085 0.367339 0.465212 11.00000 0.04791 0.06066 = 0.05927 0.01309 -0.00174 0.01043 AFIX 43 H1 2 0.554309 0.372787 0.473307 11.00000 -1.20000 AFIX 0 O4 3 0.559084 0.474664 0.344121 11.00000 0.07578 0.05112 = 0.04750 0.00414 0.00826 0.02211 C1 1 0.609545 0.436720 0.339271 11.00000 0.07689 0.04214 = 0.05060 0.00018 0.01627 0.01698 C26 1 0.766664 0.628747 0.140423 11.00000 0.13528 0.06746 = 0.06636 0.01560 0.02340 0.00822 AFIX 43 H26 2 0.763622 0.626153 0.165830 11.00000 -1.20000 AFIX 0 C23 1 0.776463 0.634575 0.065076 11.00000 0.13486 0.07091 = 0.07035 -0.00348 0.01791 -0.03332 AFIX 43 H23 2 0.772764 0.637460 0.039701 11.00000 -1.20000 AFIX 0 C20 1 0.974520 0.147608 0.112008 11.00000 0.08938 0.04993 = 0.07737 -0.00630 0.03545 0.00454 C25 1 0.776293 0.694401 0.122219 11.00000 0.17917 0.07051 = 0.06227 0.00833 0.00738 -0.01162 AFIX 43 H25 2 0.776725 0.736829 0.134663 11.00000 -1.20000 AFIX 0 C22 1 0.773157 0.567979 0.084055 11.00000 0.16519 0.06637 = 0.08104 0.00850 0.05276 -0.01304 AFIX 43 H22 2 0.779585 0.526667 0.071046 11.00000 -1.20000 AFIX 0 C24 1 0.784792 0.689693 0.085107 11.00000 0.11052 0.06564 = 0.07175 0.01289 0.01019 -0.01962 C27 1 0.805024 0.761194 0.062599 11.00000 0.07087 0.05675 = 0.05677 0.00724 -0.00652 -0.00480 C17 1 0.931656 0.208484 0.120507 11.00000 0.09340 0.05205 = 0.07191 -0.00337 0.03848 0.00803 C7 1 0.615910 0.476719 0.275156 11.00000 0.14175 0.13519 = 0.07518 0.03297 0.03880 0.08814 AFIX 43 H7 2 0.579394 0.507811 0.279326 11.00000 -1.20000 AFIX 0 C21 1 0.761768 0.565792 0.117654 11.00000 0.08395 0.05704 = 0.07525 0.00808 0.03575 0.00552 C16 1 0.872117 0.200695 0.137422 11.00000 0.09827 0.04615 = 0.07936 0.00758 0.03972 0.00342 AFIX 43 H16 2 0.858441 0.155828 0.144123 11.00000 -1.20000 AFIX 0 C2 1 0.642879 0.433570 0.306274 11.00000 0.09380 0.07182 = 0.06840 0.01135 0.02473 0.04636 C18 1 0.947050 0.276780 0.105030 11.00000 0.14447 0.05952 = 0.14763 0.01477 0.07787 0.00505 AFIX 43 H18 2 0.982821 0.285238 0.088346 11.00000 -1.20000 AFIX 0 C14 1 0.840034 0.319789 0.135880 11.00000 0.11152 0.04833 = 0.08663 -0.00275 0.03442 0.00859 C6 1 0.642878 0.471701 0.241672 11.00000 0.13654 0.10632 = 0.06839 0.02940 0.02981 0.06976 AFIX 43 H6 2 0.622331 0.499492 0.223744 11.00000 -1.20000 AFIX 0 C13 1 0.726684 0.494666 0.172486 11.00000 0.12772 0.05450 = 0.08951 0.00468 0.05551 0.02560 AFIX 43 H13 2 0.703156 0.533757 0.181288 11.00000 -1.20000 AFIX 0 C19 1 0.900382 0.329691 0.118592 11.00000 0.12631 0.05788 = 0.10544 0.00491 0.04883 0.00718 AFIX 43 H19 2 0.913879 0.375851 0.114866 11.00000 -1.20000 AFIX 0 C10 1 0.803412 0.378468 0.151212 11.00000 0.12180 0.05421 = 0.09669 0.00812 0.05496 0.00755 C15 1 0.828750 0.255345 0.145799 11.00000 0.10128 0.04901 = 0.08361 -0.00141 0.04759 0.00652 AFIX 43 H15 2 0.788756 0.245875 0.159415 11.00000 -1.20000 AFIX 0 C12 1 0.757923 0.496465 0.138977 11.00000 0.14125 0.06962 = 0.10289 0.00259 0.05471 0.01849 C9 1 0.767783 0.377764 0.182790 11.00000 0.12732 0.05514 = 0.09910 0.01624 0.05747 0.02074 AFIX 43 H9 2 0.768945 0.338106 0.197522 11.00000 -1.20000 AFIX 0 O8 3 0.827281 0.804046 0.089410 11.00000 0.07182 0.06846 = 0.05824 0.01050 0.00759 -0.01712 O10 3 0.733731 0.397763 0.482748 11.00000 0.05101 0.07381 = 0.08366 -0.00196 -0.00435 -0.00132 O5 3 1.039061 0.167132 0.097616 11.00000 0.08664 0.04598 = 0.06654 -0.00905 0.02533 0.00330 O6 3 0.956808 0.089373 0.120212 11.00000 0.07454 0.04177 = 0.04460 -0.00495 0.02193 -0.00495 O7 3 0.801504 0.765982 0.032446 11.00000 0.09081 0.06892 = 0.04422 0.00701 -0.01220 -0.00976 O9 3 0.698497 0.439712 0.427086 11.00000 0.06243 0.07906 = 0.08101 0.00130 0.00089 0.00280 C28 1 0.737492 0.439426 0.454469 11.00000 0.07407 0.10078 = 0.08698 0.01636 -0.00151 -0.01186 AFIX 43 H28 2 0.773132 0.472484 0.454786 11.00000 -1.20000 AFIX 0 C5 1 0.693942 0.433020 0.231158 11.00000 0.11789 0.07872 = 0.08115 0.02189 0.03478 0.03157 C8 1 0.730117 0.433961 0.193554 11.00000 0.15836 0.06971 = 0.10467 0.02021 0.06041 0.04616 C3 1 0.697826 0.394620 0.296454 11.00000 0.13320 0.12406 = 0.08872 0.03395 0.04389 0.07353 AFIX 43 H3 2 0.716811 0.365635 0.314335 11.00000 -1.20000 AFIX 0 C4 1 0.727600 0.393310 0.264009 11.00000 0.12202 0.10015 = 0.09584 0.02148 0.03031 0.05495 AFIX 43 H4 2 0.768951 0.368570 0.260634 11.00000 -1.20000 AFIX 0 C11 1 0.794103 0.441218 0.128026 11.00000 0.17441 0.05998 = 0.10497 0.01910 0.08440 0.04462 AFIX 43 H11 2 0.814428 0.441919 0.104871 11.00000 -1.20000 AFIX 0 HKLF 4 REM P5_25kev_0m in P42212 #94 REM R1 = 0.0465 for 3499 Fo > 4sig(Fo) and 0.0590 for all 4366 data REM 362 parameters refined using 336 restraints END WGHT 0.0844 0.0000 REM Highest difference peak 0.146, deepest hole -0.254, 1-sigma level 0.028 Q1 1 0.7710 0.4966 0.0671 11.00000 0.05 0.15 Q2 1 0.8631 0.4474 0.1027 11.00000 0.05 0.13 Q3 1 1.0435 0.2842 0.1162 11.00000 0.05 0.11 Q4 1 0.7572 0.5628 0.0451 11.00000 0.05 0.11 Q5 1 1.0067 0.2726 0.0608 11.00000 0.05 0.11 Q6 1 1.0518 0.2215 0.1167 11.00000 0.05 0.10 Q7 1 0.9161 0.4017 0.1052 11.00000 0.05 0.09 Q8 1 0.5167 0.3323 0.5040 11.00000 0.05 0.09 Q9 1 0.7907 0.4991 0.4457 11.00000 0.05 0.09 Q10 1 0.8207 0.7364 0.1396 11.00000 0.05 0.09 Q11 1 0.8392 0.5684 0.1149 11.00000 0.05 0.09 Q12 1 0.7343 0.4217 0.4608 11.00000 0.05 0.09 Q13 1 0.8248 0.7822 0.1195 11.00000 0.05 0.09 Q14 1 0.5362 0.4710 0.3640 11.00000 0.05 0.09 Q15 1 0.8959 0.3921 0.0988 11.00000 0.05 0.09 Q16 1 0.5585 0.4672 0.3264 11.00000 0.05 0.09 Q17 1 0.8288 0.5004 0.1543 11.00000 0.05 0.09 Q18 1 0.7642 0.6217 0.1545 11.00000 0.05 0.09 Q19 1 0.7165 0.4909 0.4165 11.00000 0.05 0.09 Q20 1 0.9535 0.1083 0.0977 11.00000 0.05 0.08 ; _shelx_res_checksum 5670 _shelx_hkl_file ; 1 1 0 372.48 19.62 -1 -1 0 375.90 19.62 -2 -1 0 386.52 19.96 2 1 0 374.30 19.95 -2 -2 0 3.93 0.32 2 2 0 4.72 0.32 -3 -1 0 20.50 1.17 3 1 0 21.71 1.17 -2 -3 0 259.47 13.48 3 2 0 249.21 13.44 -3 -2 0 257.82 13.46 3 3 0 3.44 0.31 -3 -3 0 3.04 0.34 4 0 0 76.35 4.04 4 1 0 7.11 0.45 -4 -1 0 6.44 0.45 4 2 0 132.41 7.06 -4 -2 0 134.54 7.09 -4 -3 0 23.62 1.39 -3 -4 0 23.37 1.41 4 3 0 24.78 1.37 -4 -4 0 88.33 4.79 5 0 0 0.15 0.17 5 1 0 38.31 1.99 -5 -1 0 34.11 1.98 -5 -2 0 9.44 0.68 5 2 0 10.86 0.66 5 3 0 343.93 18.73 -5 -3 0 367.98 18.78 -4 -5 0 0.37 0.28 5 4 0 0.25 0.23 -5 -4 0 0.75 0.28 -5 -5 0 124.82 6.73 6 0 0 322.79 16.97 -6 -1 0 22.79 1.36 6 1 0 24.88 1.35 6 2 0 19.29 1.16 -6 -2 0 20.93 1.21 6 3 0 10.91 0.72 -6 -3 0 10.71 0.77 -6 -4 0 34.91 2.02 6 4 0 34.10 1.96 -5 -6 0 24.58 1.56 -6 -5 0 25.28 1.55 -6 -6 0 8.65 0.80 7 0 0 0.19 0.25 -7 -1 0 48.75 2.78 7 1 0 53.49 2.79 -7 -2 0 32.59 1.71 7 2 0 25.67 1.62 -7 -3 0 24.69 1.49 7 3 0 23.75 1.41 7 4 0 14.09 0.92 -7 -4 0 14.14 1.04 7 5 0 7.59 0.62 -7 -5 0 5.75 0.71 -7 -6 0 315.49 16.71 -6 -7 0 312.91 16.73 -7 -7 0 42.83 2.58 8 0 0 14.79 0.93 8 1 0 75.80 4.11 -8 -1 0 77.20 4.12 8 2 0 92.46 4.99 -8 -2 0 93.76 5.04 8 3 0 16.39 0.99 -8 -3 0 13.79 1.08 -8 -4 0 34.40 1.91 8 4 0 27.06 1.75 8 5 0 4.11 0.53 -8 -5 0 6.53 0.78 -8 -6 0 10.36 1.00 -8 -7 0 46.27 2.78 -7 -8 0 44.63 2.75 -8 -8 0 9.42 1.11 9 0 0 -0.28 0.30 9 -1 0 9.73 0.71 9 2 0 0.08 0.24 -9 -2 0 0.25 0.41 9 3 0 0.61 0.28 -9 -3 0 0.50 0.46 -9 -4 0 47.83 2.98 9 4 0 54.34 2.86 9 5 0 80.67 4.57 -9 -5 0 87.53 4.71 -9 -6 0 7.07 0.94 -9 -7 0 -0.70 0.56 -9 -8 0 -0.13 0.67 -8 -9 0 -0.11 0.62 -9 -9 0 60.15 3.65 10 0 0 7.62 0.65 10 -1 0 12.14 0.82 10 1 0 10.83 0.79 10 2 0 2.53 0.38 -10 -2 0 2.29 0.50 -10 -3 0 73.68 4.10 10 3 0 73.53 4.00 10 4 0 0.49 0.30 -10 -4 0 0.53 0.54 10 5 0 13.78 0.92 -10 -5 0 11.50 1.14 -10 -6 0 5.18 0.79 -10 -7 0 34.16 2.30 -10 -8 0 67.70 4.04 -9 -10 0 3.69 0.94 -10 -9 0 4.06 0.96 -10 -10 0 4.88 1.19 11 0 0 0.18 0.35 11 -1 0 0.49 0.40 11 1 0 0.40 0.29 11 2 0 18.78 1.13 -11 -2 0 17.09 1.23 -11 -3 0 1.38 0.57 11 3 0 1.48 0.36 11 4 0 29.70 1.61 -11 -4 0 23.32 1.78 -11 -5 0 37.77 2.52 11 5 0 42.89 2.32 -11 -6 0 23.96 1.78 -11 -7 0 23.48 1.83 -11 -8 0 16.18 1.58 -11 -9 0 0.24 0.84 -10 -11 0 9.85 1.73 -11 -10 0 12.97 1.64 -11 -11 0 9.66 1.56 12 0 0 3.13 0.46 12 1 0 1.90 0.37 12 -1 0 1.87 0.48 12 2 0 0.52 0.35 -12 -3 0 2.66 0.69 12 3 0 5.40 0.54 -12 -4 0 34.06 2.30 12 4 0 39.20 2.15 -12 -5 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29.10 1.63 4 -4 5 260.87 13.93 4 4 -5 265.35 14.01 -4 4 -5 263.92 13.88 -4 -4 5 261.04 14.03 0 -5 5 167.28 8.77 0 5 -5 157.56 8.69 -5 -1 5 189.80 9.80 1 5 -5 167.77 9.80 1 -5 5 186.80 9.85 -5 1 -5 196.87 9.68 5 1 -5 196.49 9.82 -1 5 -5 186.75 9.79 5 -1 5 161.05 9.67 -1 -5 5 183.07 9.87 2 5 -5 108.93 6.13 2 -5 5 114.44 6.12 -5 2 -5 115.07 5.98 -5 -2 5 108.43 6.11 5 -2 5 112.28 6.01 5 2 -5 112.84 6.13 -2 5 -5 119.70 6.07 -2 -5 5 108.94 6.18 -5 -3 5 20.76 1.43 3 -5 5 21.31 1.40 3 5 -5 24.14 1.46 -5 3 -5 22.96 1.25 -3 5 -5 20.21 1.31 5 3 -5 22.70 1.46 5 -3 5 19.66 1.29 -3 -5 5 22.54 1.50 -5 -4 5 402.44 20.83 -5 4 -5 387.01 20.66 4 5 -5 399.97 20.81 4 -5 5 398.59 20.75 5 4 -5 393.07 20.81 5 -4 5 393.09 20.71 -4 -5 5 415.45 20.87 -4 5 -5 352.57 20.69 5 -5 5 9.31 0.79 5 5 -5 10.93 0.96 -5 -5 5 12.25 1.02 -6 0 -5 14.53 0.78 0 -6 5 13.38 1.06 0 6 -5 10.87 0.95 -6 1 -5 26.61 1.42 1 -6 5 25.15 1.67 1 6 -5 25.08 1.61 -1 6 -5 25.74 1.60 6 1 -5 26.82 1.65 -1 -6 5 26.12 1.73 2 -6 5 100.49 5.62 2 6 -5 97.76 5.61 -6 -2 5 99.67 5.60 -6 2 -5 116.24 5.44 6 2 -5 110.74 5.65 6 -2 5 100.74 5.48 -2 6 -5 92.91 5.55 -2 -6 5 102.15 5.71 3 -6 5 27.37 1.71 -6 -3 5 28.72 1.77 3 6 -5 29.05 1.77 6 3 -5 30.41 1.80 -3 -6 5 28.14 1.87 6 -3 5 29.25 1.62 -3 6 -5 23.01 1.65 -6 -4 5 89.59 4.97 4 6 -5 90.05 4.92 4 -6 5 88.42 4.88 6 -4 5 87.19 4.80 6 4 -5 90.72 4.94 -4 -6 5 86.60 5.01 5 6 -5 55.85 3.04 5 -6 5 53.81 2.98 -6 -5 5 50.42 3.08 -5 -6 5 49.61 3.10 6 -5 5 53.09 2.93 6 5 -5 51.04 3.05 6 -6 5 127.29 6.92 -6 -6 5 124.34 7.11 6 6 -5 133.64 7.02 0 -7 5 5.57 0.83 0 7 -5 4.42 0.58 1 -7 5 58.52 3.35 1 7 -5 53.14 3.29 -1 7 -5 54.69 3.28 -1 -7 5 59.99 3.42 7 1 -5 64.59 3.33 2 7 -5 49.84 2.60 -7 -2 5 42.54 2.54 2 -7 5 36.09 2.55 -2 -7 5 43.69 2.68 7 -2 5 42.11 2.39 7 2 -5 43.24 2.61 -2 7 -5 50.02 2.55 -7 -3 5 44.27 2.71 3 7 -5 50.55 2.75 3 -7 5 43.55 2.70 -3 -7 5 46.60 2.85 7 -3 5 44.10 2.54 7 3 -5 48.10 2.74 -7 -4 5 1.78 0.54 4 7 -5 2.12 0.59 4 -7 5 2.33 0.50 -4 -7 5 1.93 0.64 7 -4 5 1.38 0.36 7 4 -5 1.67 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2.12 1.45 13 -9 8 1.28 0.76 -9 -13 8 1.42 1.69 13 9 -8 0.66 0.90 14 0 -8 0.77 1.05 -1 -14 8 26.94 2.96 14 1 -8 17.71 1.87 14 2 -8 13.13 1.63 -2 -14 8 13.18 2.03 -3 -14 8 2.99 1.39 14 3 -8 0.87 0.98 -14 -3 -8 0.54 0.44 -14 -4 8 7.05 1.24 4 14 -8 6.12 1.02 14 -4 8 6.37 0.65 -14 -4 -8 5.17 0.74 -4 -14 8 4.73 1.54 14 4 -8 4.93 1.11 -14 -5 8 9.28 1.47 5 14 -8 7.96 1.24 -14 -5 -8 8.29 0.85 -5 -14 8 5.72 1.56 14 5 -8 6.09 1.08 14 -5 8 6.89 0.86 -14 -6 8 0.42 1.01 6 14 -8 0.25 0.70 14 -6 8 0.42 0.62 -14 -6 -8 0.73 0.55 -6 -14 8 0.26 1.17 14 6 -8 -0.39 0.81 7 14 -8 7.26 1.18 -14 -7 8 6.17 1.59 14 7 -8 5.66 1.07 -7 -14 8 7.34 1.70 14 -7 8 6.33 1.03 15 0 -8 4.15 1.24 15 -1 -8 0.44 1.00 15 1 -8 0.19 1.07 15 2 -8 10.57 1.60 -15 -3 -8 5.15 0.64 15 3 -8 6.06 1.27 -15 -4 -8 5.29 0.77 15 4 -8 5.13 1.23 -4 -15 8 6.79 1.74 -15 -5 8 1.61 1.17 15 5 -8 -0.14 0.95 -15 -5 -8 1.21 0.57 -5 -15 8 1.17 1.31 15 -5 8 0.76 0.57 16 0 -8 6.61 1.27 16 -1 -8 -0.13 1.05 16 1 -8 2.77 1.12 0 1 -9 179.84 9.65 -1 1 -9 3.71 0.60 1 1 -9 3.64 0.62 0 -2 9 0.02 0.41 0 2 -9 0.49 0.45 1 -2 9 238.61 12.39 1 2 -9 220.32 12.41 -2 1 -9 234.72 12.37 -1 -2 9 225.44 12.40 2 1 -9 231.67 12.42 -1 2 -9 243.30 12.42 -2 -2 9 1.69 0.52 2 -2 9 1.51 0.41 2 2 -9 1.38 0.55 -2 2 -9 2.76 0.52 0 3 -9 10.82 0.99 0 -3 9 10.89 1.00 -3 1 -9 40.25 2.24 1 3 -9 37.28 2.35 1 -3 9 38.02 2.34 -1 -3 9 39.17 2.37 -1 3 -9 38.09 2.32 -3 -2 9 39.62 2.39 2 3 -9 38.66 2.43 2 -3 9 36.20 2.39 -3 2 -9 39.58 2.33 3 -2 9 38.46 2.31 -2 3 -9 43.81 2.40 -2 -3 9 42.27 2.46 3 -3 9 24.19 1.65 -3 3 -9 24.62 1.62 3 3 -9 26.52 1.75 -3 -3 9 26.02 1.78 0 -4 9 2.20 0.69 0 4 -9 2.04 0.61 1 -4 9 65.62 3.75 -4 1 -9 69.08 3.62 1 4 -9 56.70 3.74 -1 -4 9 64.35 3.76 -1 4 -9 66.16 3.72 4 1 -9 69.12 3.74 -4 -2 9 110.78 6.29 2 -4 9 115.46 6.29 2 4 -9 110.50 6.32 -4 2 -9 119.58 6.21 -2 4 -9 113.68 6.27 4 -2 9 107.12 6.17 -2 -4 9 117.81 6.35 4 2 -9 120.39 6.32 3 4 -9 25.16 1.77 3 -4 9 24.15 1.64 -4 -3 9 25.75 1.79 -4 3 -9 23.97 1.57 4 3 -9 26.71 1.75 -3 4 -9 26.68 1.63 -3 -4 9 24.34 1.77 4 -3 9 23.11 1.62 -4 -4 9 49.09 3.08 4 -4 9 49.00 2.97 4 4 -9 53.22 3.09 -4 4 -9 52.67 2.94 0 -5 9 4.86 0.81 0 5 -9 3.38 0.64 1 5 -9 198.99 11.27 1 -5 9 218.63 11.31 -5 1 -9 209.05 11.13 -1 -5 9 207.69 11.32 5 1 -9 210.19 11.24 -1 5 -9 211.43 11.26 -5 -2 9 24.83 1.68 2 -5 9 24.98 1.72 -5 2 -9 27.49 1.59 2 5 -9 24.74 1.75 5 2 -9 25.07 1.74 5 -2 9 24.50 1.55 -2 5 -9 24.90 1.67 -2 -5 9 24.70 1.83 3 -5 9 7.76 0.92 -5 3 -9 7.66 0.73 -5 -3 9 6.93 0.84 3 5 -9 6.60 1.02 5 -3 9 7.21 0.80 -3 5 -9 7.33 0.79 5 3 -9 7.78 1.01 -3 -5 9 7.88 1.13 -5 -4 9 7.40 0.98 4 -5 9 5.88 0.86 -5 4 -9 5.51 0.66 4 5 -9 6.47 1.05 5 -4 9 5.97 0.78 5 4 -9 5.78 0.95 -4 5 -9 6.42 0.73 -4 -5 9 7.02 1.03 5 -5 9 0.14 0.51 5 5 -9 0.42 0.75 -5 5 -9 0.68 0.39 -5 -5 9 0.65 0.57 0 6 -9 3.54 0.74 0 -6 9 3.55 0.77 1 -6 9 142.24 7.69 -6 1 -9 142.23 7.50 1 6 -9 129.38 7.66 -1 -6 9 139.71 7.73 -1 6 -9 144.79 7.65 6 1 -9 140.44 7.63 -6 -2 9 30.35 1.94 -6 2 -9 30.67 1.81 2 6 -9 27.99 2.01 2 -6 9 29.98 2.00 -2 -6 9 30.43 2.12 -2 6 -9 29.50 1.91 6 -2 9 28.77 1.79 6 2 -9 32.75 2.05 -6 -3 9 15.93 1.25 -6 3 -9 17.47 1.12 3 -6 9 16.37 1.38 3 6 -9 15.93 1.37 6 -3 9 16.64 1.20 -3 -6 9 16.38 1.50 6 3 -9 16.37 1.43 -3 6 -9 16.44 1.24 -6 -4 9 19.87 1.56 4 6 -9 19.34 1.56 4 -6 9 20.51 1.55 -6 4 -9 20.55 1.31 6 4 -9 21.84 1.70 -4 -6 9 19.89 1.68 -4 6 -9 18.23 1.35 6 -4 9 20.14 1.40 -6 5 -9 37.22 2.15 5 6 -9 38.72 2.43 -6 -5 9 36.13 2.40 5 -6 9 36.42 2.33 6 5 -9 38.41 2.47 6 -5 9 34.75 2.25 -5 6 -9 37.38 2.18 -5 -6 9 35.68 2.46 -6 6 -9 12.77 1.00 -6 -6 9 13.06 1.38 6 -6 9 12.88 1.21 6 6 -9 13.69 1.35 0 -7 9 260.62 13.79 0 7 -9 250.05 13.69 1 7 -9 24.66 1.83 -7 1 -9 27.68 1.62 1 -7 9 27.36 1.93 -1 7 -9 27.24 1.81 7 1 -9 27.64 1.86 -1 -7 9 27.37 2.01 2 7 -9 15.09 1.34 -7 -2 9 17.62 1.25 -7 2 -9 14.74 1.04 2 -7 9 13.75 1.34 -2 7 -9 17.30 1.22 7 -2 9 14.32 1.06 -2 -7 9 15.36 1.49 7 2 -9 15.71 1.34 3 -7 9 26.60 1.89 -7 -3 9 23.36 1.81 3 7 -9 26.85 1.90 -7 3 -9 27.36 1.61 -3 -7 9 28.62 2.08 7 -3 9 26.62 1.68 -3 7 -9 27.20 1.73 7 3 -9 28.44 1.99 -7 4 -9 61.87 3.45 4 7 -9 62.38 3.73 4 -7 9 61.87 3.70 -7 -4 9 61.10 3.71 7 -4 9 61.58 3.55 -4 -7 9 63.77 3.86 -4 7 -9 64.96 3.57 7 4 -9 63.19 3.77 -7 5 -9 25.88 1.58 -7 -5 9 26.23 1.93 5 -7 9 26.28 1.85 5 7 -9 24.71 1.91 7 -5 9 24.48 1.72 -5 7 -9 26.86 1.66 7 5 -9 24.11 1.95 -5 -7 9 26.98 1.99 -7 -6 9 41.32 2.90 6 -7 9 45.79 2.80 6 7 -9 45.51 2.90 -7 6 -9 41.82 2.54 7 6 -9 45.72 2.89 -6 7 -9 43.78 2.58 7 -6 9 48.96 2.74 -6 -7 9 45.14 2.91 -7 7 -9 10.35 0.86 7 -7 9 9.22 1.13 -7 -7 9 9.23 1.30 7 7 -9 11.48 1.34 0 -8 9 0.47 0.72 -8 0 -9 0.30 0.31 0 8 -9 0.31 0.53 1 -8 9 31.43 2.10 1 8 -9 25.66 1.91 -8 1 -9 29.59 1.71 -1 8 -9 26.32 1.90 8 1 -9 32.30 2.00 -1 -8 9 29.35 2.12 2 -8 9 64.82 3.78 -8 2 -9 63.81 3.42 2 8 -9 54.87 3.63 -2 -8 9 66.67 3.87 8 2 -9 63.71 3.75 -2 8 -9 61.67 3.59 3 8 -9 60.19 3.61 -8 3 -9 57.85 3.32 -8 -3 9 58.00 3.60 3 -8 9 61.13 3.66 -3 8 -9 63.03 3.52 -3 -8 9 64.42 3.82 8 -3 9 59.02 3.40 8 3 -9 63.69 3.70 4 -8 9 21.52 1.72 -8 -4 9 20.20 1.74 4 8 -9 20.05 1.70 -8 4 -9 22.91 1.32 8 -4 9 20.60 1.46 -4 -8 9 22.87 1.95 -4 8 -9 21.07 1.49 8 4 -9 22.99 1.81 -8 5 -9 22.05 1.29 -8 -5 9 18.33 1.65 5 -8 9 20.68 1.66 5 8 -9 18.87 1.66 8 5 -9 20.72 1.82 -5 -8 9 21.73 1.83 8 -5 9 19.49 1.46 -5 8 -9 21.53 1.41 6 8 -9 5.58 0.99 -8 6 -9 6.80 0.61 -8 -6 9 5.52 1.08 6 -8 9 7.98 1.07 8 -6 9 5.46 0.83 8 6 -9 6.88 1.13 -6 -8 9 4.81 1.13 -6 8 -9 5.05 0.70 -8 -7 9 24.11 1.98 7 -8 9 25.22 1.80 7 8 -9 23.53 1.87 -7 -8 9 23.81 2.01 8 7 -9 22.37 1.90 8 -7 9 22.04 1.71 8 -8 9 0.44 0.61 -8 -8 9 0.24 0.92 8 8 -9 -0.49 0.78 0 -9 9 15.56 1.53 -9 0 -9 14.28 0.96 0 9 -9 15.24 1.29 1 9 -9 1.30 0.65 1 -9 9 1.46 0.95 -9 1 -9 0.62 0.32 -1 -9 9 1.73 0.97 9 1 -9 1.93 0.74 -1 9 -9 2.08 0.69 2 9 -9 36.94 2.53 2 -9 9 40.82 2.71 -9 2 -9 40.28 2.22 -2 -9 9 38.84 2.79 9 2 -9 42.43 2.64 -2 9 -9 41.39 2.48 3 9 -9 3.63 0.81 3 -9 9 3.15 0.94 -9 -3 9 2.98 0.88 -9 3 -9 2.58 0.38 -3 -9 9 2.52 1.06 9 -3 9 1.78 0.52 9 3 -9 1.72 0.82 -3 9 -9 2.17 0.58 4 -9 9 52.67 3.36 -9 4 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3 -9 5.83 1.07 -3 -10 9 7.78 1.44 10 -3 9 7.96 0.76 4 -10 9 3.86 0.96 4 10 -9 6.01 1.02 -10 -4 9 4.27 1.11 10 4 -9 5.46 1.15 10 -4 9 3.91 0.67 -4 10 -9 6.25 0.86 -4 -10 9 4.39 1.21 5 -10 9 14.29 1.55 5 10 -9 15.23 1.47 -10 -5 9 12.27 1.66 10 5 -9 13.42 1.48 10 -5 9 14.25 1.22 -5 10 -9 15.58 1.21 -5 -10 9 13.97 1.68 6 10 -9 4.84 1.06 6 -10 9 4.36 1.03 -10 -6 9 4.36 1.21 -6 -10 9 3.46 1.25 10 -6 9 4.12 0.77 10 6 -9 4.13 1.00 7 -10 9 7.84 1.20 7 10 -9 7.15 1.12 -10 -7 9 4.03 1.30 10 -7 9 6.66 0.94 10 7 -9 4.61 1.12 -7 -10 9 6.43 1.30 8 10 -9 8.30 1.27 8 -10 9 8.50 1.27 -10 -8 9 8.30 1.63 -8 -10 9 8.10 1.53 10 8 -9 7.77 1.28 9 -10 9 13.28 1.49 9 10 -9 14.65 1.56 -10 -9 9 12.13 1.82 10 -9 9 11.13 1.36 -9 -10 9 14.21 2.05 10 9 -9 13.33 1.47 10 -10 9 8.07 1.26 -10 -10 9 6.93 1.81 10 10 -9 8.09 1.29 0 11 -9 4.81 0.83 0 -11 9 5.32 1.17 1 -11 9 0.85 1.07 1 11 -9 0.75 0.67 -1 11 -9 1.25 0.71 11 1 -9 1.03 0.82 -1 -11 9 1.68 1.14 2 -11 9 8.51 1.35 2 11 -9 7.13 1.05 11 2 -9 6.19 1.11 -2 11 -9 7.74 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9 -9 2.90 1.12 -9 -13 9 5.33 1.85 0 -14 9 -0.20 1.12 14 0 -9 0.77 1.17 1 -14 9 4.65 1.40 -1 -14 9 2.91 1.47 14 1 -9 2.32 1.09 2 14 -9 9.82 1.25 14 2 -9 11.09 1.65 -2 -14 9 13.45 2.02 3 14 -9 22.70 1.83 -3 -14 9 26.22 2.68 14 3 -9 26.23 2.18 -14 -3 -9 23.95 1.47 4 14 -9 0.35 0.77 -4 -14 9 0.97 1.57 -14 -4 -9 0.13 0.38 14 4 -9 0.27 1.11 5 14 -9 5.54 1.10 -14 -5 9 4.62 1.20 -5 -14 9 2.71 1.48 -14 -5 -9 4.36 0.67 14 5 -9 3.74 1.23 14 -5 9 5.33 0.82 6 14 -9 3.13 1.02 -14 -6 9 2.01 1.22 14 6 -9 0.47 1.00 14 -6 9 2.97 0.78 -6 -14 9 2.98 1.35 7 14 -9 1.75 0.95 -14 -7 9 0.88 1.41 -7 -14 9 -0.30 1.48 14 7 -9 1.70 1.04 14 -7 9 0.79 0.67 15 0 -9 3.82 1.27 15 -1 -9 0.57 1.05 15 1 -9 2.94 1.15 -2 -15 9 4.82 1.64 15 2 -9 3.65 1.33 -3 -15 9 0.62 1.57 15 3 -9 1.37 1.05 -15 -3 -9 1.26 0.43 15 4 -9 3.97 1.14 -15 -4 -9 4.88 0.71 -4 -15 9 5.14 1.90 -15 -5 9 18.66 2.09 5 15 -9 20.47 1.68 -5 -15 9 16.14 2.45 -15 -5 -9 16.94 1.29 15 5 -9 15.31 1.83 0 1 -10 135.08 7.32 0 2 -10 68.22 3.81 0 -2 10 65.26 3.78 1 2 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6 -13 30.36 2.29 4 -6 13 29.99 2.19 -6 4 -13 28.06 1.98 6 -4 13 28.58 2.05 6 4 -13 32.35 2.32 -4 -6 13 29.57 2.35 -4 6 -13 31.48 2.06 5 6 -13 8.82 1.33 -6 -5 13 10.15 1.33 5 -6 13 10.01 1.27 -6 5 -13 9.31 1.04 -5 -6 13 8.12 1.38 -5 6 -13 8.07 1.08 6 5 -13 10.61 1.39 6 -5 13 8.24 1.18 6 -6 13 3.75 0.96 -6 -6 13 3.94 1.04 6 6 -13 2.26 1.14 -6 6 -13 3.35 0.70 0 7 -13 12.21 1.39 0 -7 13 11.55 1.43 1 -7 13 97.74 5.48 1 7 -13 84.16 5.37 -7 1 -13 89.67 5.15 -1 -7 13 100.91 5.53 -1 7 -13 95.00 5.37 -7 2 -13 79.17 4.39 2 7 -13 70.86 4.57 2 -7 13 76.42 4.65 7 2 -13 81.86 4.62 -2 -7 13 76.68 4.71 -2 7 -13 80.34 4.57 3 7 -13 1.23 0.89 3 -7 13 0.35 0.87 -7 3 -13 0.19 0.54 -7 -3 13 0.46 0.72 7 -3 13 0.64 0.63 -3 7 -13 -0.19 0.69 -3 -7 13 0.63 1.05 7 3 -13 0.36 0.91 -7 4 -13 55.45 3.21 -7 -4 13 54.72 3.38 4 7 -13 47.52 3.40 4 -7 13 54.46 3.45 -4 -7 13 56.94 3.60 7 4 -13 48.73 3.51 -4 7 -13 57.34 3.31 7 -4 13 56.36 3.24 5 7 -13 3.19 1.01 -7 5 -13 3.46 0.75 5 -7 13 4.89 1.04 -7 -5 13 3.21 0.99 -5 -7 13 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4.0854 -0.1341 13 6 11 3.4148 -0.4372 13 6 12 0.5983 -5.4387 13 6 13 -2.7213 -7.4824 13 6 14 -1.9568 -0.8719 13 6 15 -0.2085 3.2184 13 6 16 -2.5928 -4.2751 13 7 0 0.7966 0.0000 13 7 1 2.7167 -2.3237 13 7 2 -4.4737 5.0964 13 7 3 0.6935 -5.2512 13 7 4 -0.7882 3.0061 13 7 5 -0.0083 -3.7817 13 7 6 4.3432 -2.7352 13 7 7 5.8141 -2.7752 13 7 8 -2.5403 0.4293 13 7 9 2.4614 -3.6564 13 7 10 -5.1952 -6.2614 13 7 11 -3.9906 -0.4675 13 7 12 2.3579 1.1821 13 7 13 -0.3197 0.0045 13 7 14 -3.6901 -2.8687 13 8 0 8.3439 -0.0000 13 8 1 2.8301 -2.4888 13 8 2 3.5238 -0.3588 13 8 3 6.5195 1.4710 13 8 4 -3.8545 3.2967 13 8 5 1.8912 2.0502 13 8 6 -0.4828 -1.4156 13 8 7 1.9063 0.6562 13 8 8 0.2682 -0.7695 13 8 9 1.0588 -0.5319 13 8 10 -2.2841 -2.3860 13 8 11 -0.3714 3.7915 13 8 12 3.0859 1.8498 13 9 0 4.1711 -0.0000 13 9 1 -0.8859 -5.3103 13 9 2 9.0180 -2.0627 13 9 3 0.6291 -3.4556 13 9 4 1.9574 -0.0617 13 9 5 1.4734 -0.9316 13 9 6 -3.4378 -0.8337 13 9 7 -2.5744 -0.5283 13 9 8 2.9309 0.2560 13 9 9 0.2961 -0.4835 13 10 0 8.2490 -0.0000 13 10 1 -6.5830 6.2090 13 10 2 2.2278 -5.4611 13 10 3 -3.5088 -3.2232 13 10 4 4.0228 3.4441 13 10 5 2.6018 -1.5842 14 0 0 2.8658 0.0000 14 0 1 -0.0000 -3.3672 14 0 2 -2.3889 -0.0000 14 0 3 0.0000 15.2974 14 0 4 6.4064 0.0000 14 0 5 0.0000 1.4200 14 0 6 -2.3403 0.0000 14 0 7 0.0000 3.1447 14 0 8 4.3436 0.0000 14 0 9 -0.0000 -2.1252 14 0 10 1.0910 0.0000 14 0 11 -0.0000 -10.2162 14 0 12 -10.6254 0.0000 14 0 13 0.0000 2.1253 14 0 14 1.5326 0.0000 14 0 15 0.0000 1.1108 14 0 16 -1.4520 0.0000 14 0 17 0.0000 0.5689 14 1 0 1.9134 -0.0000 14 1 1 0.1179 -6.6792 14 1 2 4.3734 -1.4257 14 1 3 6.1693 5.0799 14 1 4 2.3526 4.7916 14 1 5 5.2335 -7.5596 14 1 6 8.1556 2.3914 14 1 7 -10.3120 0.0383 14 1 9 -2.0814 3.1518 14 1 10 2.0791 -5.0453 14 1 11 1.6766 0.0693 14 1 12 1.3148 1.4990 14 1 13 -0.9695 -2.0980 14 1 14 -0.0288 -9.4956 14 1 15 0.1726 0.6067 14 1 16 -1.3441 -1.2158 14 1 17 -4.0987 4.9706 14 2 0 2.3175 -0.0000 14 2 1 2.4643 1.1917 14 2 2 -5.6118 -8.3604 14 2 3 6.9471 -3.4490 14 2 9 4.3920 1.1539 14 2 10 1.9659 -4.2722 14 2 11 -5.9295 1.4628 14 2 12 3.3224 6.2065 14 2 13 -2.3678 4.1341 14 2 14 2.5441 2.0449 14 2 15 -0.5756 -2.8722 14 2 16 2.0530 1.1388 14 3 0 -3.8022 0.0000 14 3 1 5.0812 -1.6178 14 3 9 2.7336 -2.0470 14 3 10 0.9040 7.3501 14 3 11 -1.5584 -2.5174 14 3 12 4.9248 6.4002 14 3 13 0.7337 0.4069 14 3 14 -3.9896 2.4607 14 3 15 -0.0402 -2.9552 14 3 16 0.8445 1.9685 14 4 0 -1.2652 0.0000 14 4 1 2.8299 -0.3493 14 4 2 -8.0721 0.5397 14 4 3 2.4940 -3.1659 14 4 4 2.5849 -5.6336 14 4 5 -1.5665 4.2012 14 4 6 5.1989 0.5869 14 4 7 -3.0556 3.4707 14 4 8 4.6636 1.3605 14 4 9 0.6447 0.9402 14 4 10 0.6404 -3.9519 14 4 11 -5.7632 2.3300 14 4 12 -2.7588 -4.0998 14 4 13 -4.7108 4.4269 14 4 14 0.5493 -3.1176 14 4 15 -2.6508 -1.3502 14 5 0 1.8249 -0.0000 14 5 1 -6.3785 2.5173 14 5 2 -5.4870 -1.3445 14 5 3 -8.4144 -4.2702 14 5 4 -3.6755 -7.6148 14 5 5 1.9691 -6.1749 14 5 6 7.6054 -1.2087 14 5 7 0.4298 -3.5844 14 5 8 1.5466 1.9185 14 5 9 3.7018 1.7162 14 5 10 4.4033 4.0196 14 5 11 3.3050 1.3133 14 5 12 5.3277 -0.1932 14 5 13 2.8056 -4.2664 14 5 14 3.8702 0.7032 14 6 0 -0.1475 0.0000 14 6 1 -1.0478 -4.2861 14 6 2 2.5300 7.2759 14 6 3 -2.2273 -0.8832 14 6 4 2.2763 -1.5182 14 6 5 -0.3009 1.5967 14 6 6 0.7041 -0.3426 14 6 7 7.4387 5.5094 14 6 8 -4.7798 0.3977 14 6 9 -1.1208 -2.3056 14 6 10 -2.3556 -0.8552 14 6 11 6.0750 -0.4417 14 6 12 -1.5680 -5.0524 14 7 0 6.4647 -0.0000 14 7 1 -1.7858 -1.2187 14 7 2 5.7026 -2.9219 14 7 3 -2.9656 -1.3498 14 7 4 1.1588 1.8711 14 7 5 -0.9305 3.9756 14 7 6 1.8102 -4.3751 14 7 7 0.6765 0.1381 14 7 8 0.7343 -2.1716 14 7 9 -2.9790 2.5612 14 7 10 2.0769 -4.5847 14 8 0 -4.4228 0.0000 14 8 1 -3.6333 -0.6118 14 8 2 6.5687 3.7908 14 8 3 -0.7949 -0.4252 14 8 4 4.5700 1.0717 14 8 5 1.4695 -1.9092 14 8 6 0.6212 4.6945 14 8 7 3.4771 -1.4875 15 0 1 -1.3056 0.0000 15 0 2 0.0000 4.4026 15 0 3 -8.9235 -0.0000 15 0 4 -0.0000 -7.4676 15 0 5 -1.2536 -0.0000 15 0 6 -0.0000 -8.8553 15 0 7 -0.8542 0.0000 15 0 8 -0.0000 -6.7468 15 0 9 2.7186 0.0000 15 0 10 -0.0000 -7.3082 15 0 11 2.4014 -0.0000 15 0 12 -0.0000 -1.4900 15 0 13 -6.1359 -0.0000 15 1 0 -5.8003 -0.0000 15 1 1 -0.2842 -1.0971 15 1 2 0.8207 0.9446 15 1 3 -8.0857 1.5831 15 1 4 -2.3017 8.3271 15 1 5 -0.8013 -3.6213 15 1 6 -1.6758 3.8096 15 1 8 -0.7488 -5.1820 15 1 9 -1.2731 6.3589 15 1 10 -2.1534 2.9636 15 1 11 -2.1554 -2.8014 15 1 12 -0.1373 -5.0147 15 1 13 -6.3912 3.5716 15 2 0 -1.9490 -0.0000 15 2 1 1.1596 4.3581 15 2 2 1.2683 -3.0063 15 2 3 9.0427 -1.4453 15 2 4 7.2814 0.1657 15 2 10 0.2007 2.9345 15 2 11 0.1113 6.3344 15 2 12 0.0568 -4.4733 15 2 13 1.3605 -3.7798 15 3 0 6.1470 -0.0000 15 3 10 -2.4372 -1.2574 15 3 11 -3.4409 4.1921 15 3 12 -2.3440 1.8296 15 4 0 -2.0225 -0.0000 15 4 1 -3.3751 4.1237 15 4 2 1.5429 0.3686 15 4 3 -1.1736 -3.9941 15 4 4 3.1792 1.2851 15 4 5 -6.9853 -2.7653 15 4 10 -3.4432 -0.4341 15 4 11 3.3241 3.1503 15 5 0 -1.3829 0.0000 15 5 1 2.6982 -1.4207 15 5 2 2.5322 -5.0612 15 5 3 -7.1040 0.9713 15 5 4 1.9194 0.6650 15 5 5 0.1021 -2.3874 15 5 6 -6.4117 -4.7444 15 5 7 -4.7373 -4.5445 15 5 8 -2.1322 -1.0800 15 5 9 6.8251 -2.2539 15 6 0 -7.6532 0.0000 15 6 1 2.5887 4.3911 15 6 2 0.6137 -2.7996 15 6 3 0.1579 0.5809 15 6 4 1.5879 0.9910 15 6 5 -0.7109 2.5585 15 6 6 3.8223 -2.7967 15 6 7 6.6785 1.0417 15 7 0 2.7895 0.0000 15 7 1 -0.5615 3.2361 15 7 2 -3.1614 -0.8080 15 7 3 -4.5520 3.2329 16 0 0 5.8694 0.0000 16 0 1 -0.0000 -0.9596 16 0 2 2.9296 0.0000 16 0 3 0.0000 2.7310 16 0 4 1.6743 0.0000 16 0 5 0.0000 2.0123 16 0 6 10.1226 0.0000 16 0 7 -0.0000 -3.2280 16 0 8 -1.6484 0.0000 16 1 0 0.7458 -0.0000 16 1 1 -1.5479 0.6856 16 1 2 -2.7989 -3.0414 16 1 3 1.4027 6.5082 16 1 4 -2.7887 -2.3908 16 1 5 3.2877 0.3963 16 1 6 -0.8723 4.5070 16 1 7 0.3056 3.3613 16 1 8 -5.3490 7.0684 16 2 0 -3.1444 0.0000 16 2 1 1.9033 1.1032 16 2 2 -8.3216 -2.0733 16 2 3 -1.8811 2.2037 16 2 5 8.6597 4.0018 16 3 0 -17.1410 0.0000 16 3 1 -0.4071 -2.5919 16 4 0 3.6543 -0.0000 16 4 1 -0.8322 3.8275 16 4 2 0.9770 -0.3315 0 0 0 0.0 0.0 ; _shelx_fab_checksum 80264 _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 0.66374(10) 0.33626(10) 0.5000 0.0525(9) Uani 1 2 d S TU P . . Al2 Al 0.61615(11) 0.38886(10) 0.41646(6) 0.0555(7) Uani 1 1 d . U . . . Al3 Al 0.5000 0.5000 0.38307(9) 0.0483(9) Uani 1 2 d S TU P . . O2 O 0.5649(2) 0.4716(2) 0.41875(13) 0.0537(13) Uani 1 1 d . U . . . H2 H 0.5720 0.5007 0.4388 0.064 Uiso 1 1 calc R U . . . O3 O 0.6397(2) 0.3999(2) 0.36570(15) 0.0652(15) Uani 1 1 d . U . . . O1 O 0.6001(2) 0.3673(2) 0.46521(12) 0.0559(14) Uani 1 1 d . U . . . H1 H 0.5543 0.3728 0.4733 0.067 Uiso 1 1 calc R U . . . O4 O 0.5591(2) 0.4747(2) 0.34412(13) 0.0581(15) Uani 1 1 d . U . . . C1 C 0.6095(4) 0.4367(4) 0.3393(3) 0.057(2) Uani 1 1 d . U . . . C26 C 0.7667(4) 0.6287(4) 0.1404(2) 0.090(3) Uani 1 1 d . U . . . H26 H 0.7636 0.6262 0.1658 0.108 Uiso 1 1 calc R U . . . C23 C 0.7765(4) 0.6346(4) 0.0651(3) 0.092(3) Uani 1 1 d . U . . . H23 H 0.7728 0.6375 0.0397 0.110 Uiso 1 1 calc R U . . . C20 C 0.9745(4) 0.1476(4) 0.1120(2) 0.072(3) Uani 1 1 d . U . . . C25 C 0.7763(5) 0.6944(4) 0.1222(3) 0.104(3) Uani 1 1 d . U . . . H25 H 0.7767 0.7368 0.1347 0.125 Uiso 1 1 calc R U . . . C22 C 0.7732(5) 0.5680(4) 0.0841(3) 0.104(3) Uani 1 1 d . U . . . H22 H 0.7796 0.5267 0.0710 0.125 Uiso 1 1 calc R U . . . C24 C 0.7848(4) 0.6897(4) 0.0851(3) 0.083(3) Uani 1 1 d . U . . . C27 C 0.8050(4) 0.7612(4) 0.0626(3) 0.061(3) Uani 1 1 d . U . . . C17 C 0.9317(4) 0.2085(4) 0.1205(2) 0.072(3) Uani 1 1 d . U . . . C7 C 0.6159(5) 0.4767(5) 0.2752(3) 0.117(4) Uani 1 1 d . U . . . H7 H 0.5794 0.5078 0.2793 0.141 Uiso 1 1 calc R U . . . C21 C 0.7618(4) 0.5658(4) 0.1177(3) 0.072(2) Uani 1 1 d . U . . . C16 C 0.8721(4) 0.2007(4) 0.1374(2) 0.075(3) Uani 1 1 d . U . . . H16 H 0.8584 0.1558 0.1441 0.090 Uiso 1 1 calc R U . . . C2 C 0.6429(5) 0.4336(4) 0.3063(3) 0.078(3) Uani 1 1 d . U . . . C18 C 0.9471(5) 0.2768(4) 0.1050(3) 0.117(4) Uani 1 1 d . U . . . H18 H 0.9828 0.2852 0.0883 0.141 Uiso 1 1 calc R U . . . C14 C 0.8400(5) 0.3198(4) 0.1359(2) 0.082(3) Uani 1 1 d . U . . . C6 C 0.6429(5) 0.4717(4) 0.2417(3) 0.104(3) Uani 1 1 d . U . . . H6 H 0.6223 0.4995 0.2237 0.125 Uiso 1 1 calc R U . . . C13 C 0.7267(4) 0.4947(4) 0.1725(3) 0.091(3) Uani 1 1 d . U . . . H13 H 0.7032 0.5338 0.1813 0.109 Uiso 1 1 calc R U . . . C19 C 0.9004(5) 0.3297(4) 0.1186(3) 0.097(3) Uani 1 1 d . U . . . H19 H 0.9139 0.3759 0.1149 0.116 Uiso 1 1 calc R U . . . C10 C 0.8034(5) 0.3785(4) 0.1512(3) 0.091(3) Uani 1 1 d . U . . . C15 C 0.8288(4) 0.2553(4) 0.1458(2) 0.078(3) Uani 1 1 d . U . . . H15 H 0.7888 0.2459 0.1594 0.094 Uiso 1 1 calc R U . . . C12 C 0.7579(5) 0.4965(5) 0.1390(3) 0.105(3) Uani 1 1 d . U . . . C9 C 0.7678(5) 0.3778(4) 0.1828(3) 0.094(3) Uani 1 1 d . U . . . H9 H 0.7689 0.3381 0.1975 0.113 Uiso 1 1 calc R U . . . O8 O 0.8273(2) 0.8040(2) 0.08941(14) 0.0662(15) Uani 1 1 d . U . . . O10 O 0.7337(2) 0.3978(3) 0.48275(15) 0.0695(16) Uani 1 1 d . U . . . O5 O 1.0391(3) 0.1671(2) 0.09762(14) 0.0664(16) Uani 1 1 d . U . . . O6 O 0.9568(2) 0.0894(2) 0.12021(13) 0.0536(14) Uani 1 1 d . U . . . O7 O 0.8015(3) 0.7660(2) 0.03245(17) 0.0680(18) Uani 1 1 d . U . . . O9 O 0.6985(3) 0.4397(3) 0.42709(17) 0.0742(17) Uani 1 1 d . U . . . C28 C 0.7375(5) 0.4394(5) 0.4545(3) 0.087(3) Uani 1 1 d . U . . . H28 H 0.7731 0.4725 0.4548 0.105 Uiso 1 1 calc R U . . . C5 C 0.6939(5) 0.4330(4) 0.2312(3) 0.093(3) Uani 1 1 d . U . . . C8 C 0.7301(5) 0.4340(5) 0.1936(3) 0.111(4) Uani 1 1 d . U . . . C3 C 0.6978(5) 0.3946(5) 0.2965(3) 0.115(4) Uani 1 1 d . U . . . H3 H 0.7168 0.3656 0.3143 0.138 Uiso 1 1 calc R U . . . C4 C 0.7276(5) 0.3933(4) 0.2640(3) 0.106(3) Uani 1 1 d . U . . . H4 H 0.7690 0.3686 0.2606 0.127 Uiso 1 1 calc R U . . . C11 C 0.7941(5) 0.4412(4) 0.1280(3) 0.113(4) Uani 1 1 d . U . . . H11 H 0.8144 0.4419 0.1049 0.136 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Al1 0.0558(13) 0.0558(13) 0.046(3) -0.0048(12) -0.0048(12) 0.0098(15) Al2 0.0569(15) 0.0482(14) 0.061(2) -0.0004(12) -0.0022(12) 0.0142(11) Al3 0.060(2) 0.0474(19) 0.038(3) 0.000 0.000 0.0117(14) O2 0.054(3) 0.057(3) 0.050(4) -0.003(2) 0.002(2) 0.009(2) O3 0.075(3) 0.055(3) 0.065(4) 0.007(3) 0.013(3) 0.017(3) O1 0.048(3) 0.061(3) 0.059(4) 0.013(2) -0.002(2) 0.010(2) O4 0.076(4) 0.051(3) 0.048(4) 0.004(2) 0.008(3) 0.022(3) C1 0.077(5) 0.042(5) 0.051(6) 0.000(4) 0.016(4) 0.017(4) C26 0.135(8) 0.067(5) 0.066(7) 0.016(4) 0.023(5) 0.008(5) C23 0.135(8) 0.071(5) 0.070(7) -0.003(5) 0.018(5) -0.033(5) C20 0.089(6) 0.050(5) 0.077(8) -0.006(4) 0.035(5) 0.005(4) C25 0.179(9) 0.071(5) 0.062(7) 0.008(5) 0.007(6) -0.012(5) C22 0.165(9) 0.066(5) 0.081(7) 0.008(5) 0.053(6) -0.013(5) C24 0.111(7) 0.066(5) 0.072(6) 0.013(4) 0.010(5) -0.020(5) C27 0.071(5) 0.057(5) 0.057(6) 0.007(5) -0.007(5) -0.005(4) C17 0.093(5) 0.052(5) 0.072(7) -0.003(4) 0.038(5) 0.008(4) C7 0.142(8) 0.135(8) 0.075(7) 0.033(6) 0.039(6) 0.088(7) C21 0.084(6) 0.057(5) 0.075(7) 0.008(4) 0.036(5) 0.006(4) C16 0.098(6) 0.046(5) 0.079(7) 0.008(4) 0.040(5) 0.003(4) C2 0.094(6) 0.072(6) 0.068(6) 0.011(4) 0.025(5) 0.046(5) C18 0.144(8) 0.060(5) 0.148(10) 0.015(5) 0.078(7) 0.005(5) C14 0.112(6) 0.048(5) 0.087(8) -0.003(4) 0.034(5) 0.009(5) C6 0.137(8) 0.106(7) 0.068(7) 0.029(5) 0.030(6) 0.070(6) C13 0.128(7) 0.055(5) 0.090(7) 0.005(5) 0.056(6) 0.026(5) C19 0.126(7) 0.058(5) 0.105(8) 0.005(5) 0.049(6) 0.007(5) C10 0.122(7) 0.054(5) 0.097(7) 0.008(5) 0.055(5) 0.008(4) C15 0.101(6) 0.049(5) 0.084(8) -0.001(4) 0.048(5) 0.007(4) C12 0.141(8) 0.070(5) 0.103(8) 0.003(5) 0.055(6) 0.018(5) C9 0.127(7) 0.055(5) 0.099(8) 0.016(5) 0.057(6) 0.021(5) O8 0.072(3) 0.068(4) 0.058(5) 0.011(3) 0.008(3) -0.017(3) O10 0.051(3) 0.074(4) 0.084(5) -0.002(3) -0.004(3) -0.001(3) O5 0.087(4) 0.046(3) 0.067(5) -0.009(3) 0.025(3) 0.003(3) O6 0.075(3) 0.042(3) 0.045(4) -0.005(3) 0.022(2) -0.005(3) O7 0.091(4) 0.069(3) 0.044(5) 0.007(3) -0.012(4) -0.010(3) O9 0.062(4) 0.079(4) 0.081(5) 0.001(3) 0.001(3) 0.003(3) C28 0.074(6) 0.101(7) 0.087(8) 0.016(5) -0.002(5) -0.012(5) C5 0.118(7) 0.079(6) 0.081(7) 0.022(5) 0.035(5) 0.032(5) C8 0.158(9) 0.070(6) 0.105(7) 0.020(5) 0.060(6) 0.046(6) C3 0.133(8) 0.124(8) 0.089(8) 0.034(6) 0.044(6) 0.074(6) C4 0.122(7) 0.100(7) 0.096(8) 0.021(6) 0.030(6) 0.055(6) C11 0.174(9) 0.060(5) 0.105(8) 0.019(5) 0.084(7) 0.045(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 92.7(3) 8_666 . O1 Al1 O10 92.6(2) . 8_666 O1 Al1 O10 92.2(2) . . O1 Al1 O10 92.2(2) 8_666 8_666 O1 Al1 O10 92.6(2) 8_666 . O1 Al1 O7 175.2(2) 8_666 6_645 O1 Al1 O7 175.2(2) . 2_645 O1 Al1 O7 91.7(2) 8_666 2_645 O1 Al1 O7 91.7(2) . 6_645 O10 Al1 O10 173.0(3) 8_666 . O10 Al1 O7 85.7(2) . 2_645 O10 Al1 O7 89.2(2) . 6_645 O10 Al1 O7 85.7(2) 8_666 6_645 O10 Al1 O7 89.2(2) 8_666 2_645 O7 Al1 O7 83.9(4) 6_645 2_645 O2 Al2 O3 94.2(2) . . O2 Al2 O8 175.8(3) . 6_645 O2 Al2 O5 94.8(2) . 5_455 O2 Al2 O9 89.5(2) . . O3 Al2 O8 81.7(2) . 6_645 O1 Al2 O2 93.4(2) . . O1 Al2 O3 172.4(2) . . O1 Al2 O8 90.7(2) . 6_645 O1 Al2 O5 90.3(2) . 5_455 O1 Al2 O9 93.2(2) . . O5 Al2 O3 89.0(2) 5_455 . O5 Al2 O8 86.1(2) 5_455 6_645 O9 Al2 O3 86.9(2) . . O9 Al2 O8 89.3(2) . 6_645 O9 Al2 O5 174.3(3) . 5_455 O2 Al3 O2 92.3(3) 3_665 . O2 Al3 O6 94.09(19) 3_665 6_655 O2 Al3 O6 90.92(19) 3_665 5_455 O2 Al3 O6 94.08(19) . 5_455 O2 Al3 O6 90.92(19) . 6_655 O4 Al3 O2 174.7(2) 3_665 . O4 Al3 O2 92.96(19) 3_665 3_665 O4 Al3 O2 174.7(2) . 3_665 O4 Al3 O2 92.96(19) . . O4 Al3 O4 81.8(3) 3_665 . O4 Al3 O6 89.0(2) 3_665 6_655 O4 Al3 O6 89.0(2) . 5_455 O4 Al3 O6 85.6(2) . 6_655 O4 Al3 O6 85.6(2) 3_665 5_455 O6 Al3 O6 172.8(3) 5_455 6_655 Al2 O2 Al3 124.2(3) . . C1 O3 Al2 131.2(5) . . Al2 O1 Al1 128.2(2) . . C1 O4 Al3 137.6(5) . . O3 C1 C2 114.5(8) . . O4 C1 O3 123.7(8) . . O4 C1 C2 121.6(8) . . C25 C26 C21 117.8(9) . . C24 C23 C22 116.9(10) . . O5 C20 C17 111.4(7) . . O6 C20 C17 121.9(7) . . O6 C20 O5 126.3(7) . . C24 C25 C26 114.6(8) . . C21 C22 C23 120.4(9) . . C23 C24 C25 126.8(9) . . C23 C24 C27 115.2(10) . . C25 C24 C27 117.9(8) . . O8 C27 C24 102.6(8) . . O7 C27 C24 123.5(9) . . O7 C27 O8 133.8(9) . . C16 C17 C20 120.0(8) . . C16 C17 C18 117.6(7) . . C18 C17 C20 121.4(8) . . C6 C7 C2 121.6(8) . . C26 C21 C12 115.1(9) . . C22 C21 C26 121.2(8) . . C22 C21 C12 122.3(8) . . C17 C16 C15 123.2(7) . . C1 C2 C7 119.0(8) . . C3 C2 C1 129.0(9) . . C3 C2 C7 112.0(9) . . C19 C18 C17 111.9(7) . . C19 C14 C10 119.8(8) . . C15 C14 C19 114.2(8) . . C15 C14 C10 123.4(8) . . C5 C6 C7 127.7(9) . . C12 C13 C8 119.7(8) . . C14 C19 C18 127.0(8) . . C14 C10 C11 118.0(9) . . C9 C10 C14 125.1(8) . . C9 C10 C11 116.0(8) . . C14 C15 C16 124.1(8) . . C13 C12 C21 119.8(8) . . C11 C12 C21 120.7(9) . . C11 C12 C13 118.7(9) . . C10 C9 C8 120.9(8) . . C27 O8 Al2 126.8(5) . 6_655 C28 O10 Al1 133.0(6) . . C20 O5 Al2 129.9(4) . 5 C20 O6 Al3 134.0(5) . 5 C27 O7 Al1 130.8(6) . 4_564 C28 O9 Al2 131.3(6) . . O9 C28 O10 127.1(9) . . C6 C5 C8 127.1(9) . . C6 C5 C4 111.4(9) . . C8 C5 C4 120.4(8) . . C13 C8 C5 118.7(8) . . C9 C8 C13 121.8(9) . . C9 C8 C5 119.3(8) . . C4 C3 C2 126.4(10) . . C3 C4 C5 120.3(9) . . C12 C11 C10 122.5(9) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 O1 1.856(5) 8_666 Al1 O1 1.857(5) . Al1 O10 1.890(5) 8_666 Al1 O10 1.890(5) . Al1 O7 1.911(6) 6_645 Al1 O7 1.911(6) 2_645 Al2 O2 1.864(4) . Al2 O3 1.917(6) . Al2 O1 1.851(5) . Al2 O8 1.962(5) 6_645 Al2 O5 1.894(5) 5_455 Al2 O9 1.892(6) . Al3 O2 1.879(5) . Al3 O2 1.879(5) 3_665 Al3 O4 1.879(5) 3_665 Al3 O4 1.879(5) . Al3 O6 1.903(4) 6_655 Al3 O6 1.903(4) 5_455 O3 C1 1.326(9) . O4 C1 1.221(8) . C1 C2 1.364(11) . C26 C25 1.433(11) . C26 C21 1.466(11) . C23 C22 1.451(11) . C23 C24 1.293(11) . C20 C17 1.458(10) . C20 O5 1.393(8) . C20 O6 1.202(8) . C25 C24 1.367(11) . C22 C21 1.246(10) . C24 C27 1.642(12) . C27 O8 1.345(10) . C27 O7 1.106(9) . C17 C16 1.304(9) . C17 C18 1.453(10) . C7 C2 1.495(11) . C7 C6 1.329(11) . C21 C12 1.539(12) . C16 C15 1.369(9) . C2 C3 1.337(11) . C18 C19 1.437(10) . C14 C19 1.329(10) . C14 C10 1.437(11) . C14 C15 1.303(10) . C6 C5 1.284(10) . C13 C12 1.361(10) . C13 C8 1.394(11) . C10 C9 1.339(10) . C10 C11 1.479(11) . C12 C11 1.325(10) . C9 C8 1.352(10) . O8 Al2 1.962(5) 6_655 O10 C28 1.306(10) . O5 Al2 1.894(5) 5 O6 Al3 1.903(4) 5 O7 Al1 1.911(6) 4_564 O9 C28 1.247(10) . C5 C8 1.537(12) . C5 C4 1.558(12) . C3 C4 1.314(11) . 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 -0.854 -0.839 -0.644 9528.4 12753.2