#------------------------------------------------------------------------------ #$Date: 2016-03-13 15:25:55 +0200 (Sun, 13 Mar 2016) $ #$Revision: 178180 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/27/1542797.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_1542797 loop_ _publ_author_name 'Dubey, Ritesh' 'Desiraju, Gautam R.' _publ_section_title ; Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids ; _journal_issue 4 _journal_name_full IUCrJ _journal_page_first 402 _journal_page_last 408 _journal_paper_doi 10.1107/S2052252515009884 _journal_volume 2 _journal_year 2015 _chemical_formula_sum 'C31 H30 N2 O8' _chemical_formula_weight 558.57 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _cell_angle_alpha 76.595(5) _cell_angle_beta 85.792(6) _cell_angle_gamma 67.035(5) _cell_formula_units_Z 2 _cell_length_a 9.8782(8) _cell_length_b 11.5881(10) _cell_length_c 13.0410(10) _cell_measurement_temperature 150(2) _cell_volume 1336.8(2) _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_unetI/netI 0.0446 _diffrn_reflns_laue_measured_fraction_full 0.998 _diffrn_reflns_laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 14292 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.483 _diffrn_reflns_theta_min 3.051 _exptl_absorpt_coefficient_mu 0.101 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.777 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.388 _exptl_crystal_description Plate _exptl_crystal_F_000 588 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.436 _refine_diff_density_min -0.407 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 390 _refine_ls_number_reflns 6112 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0744 _refine_ls_R_factor_gt 0.0544 _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^)+(0.0694P)^2^+0.7053P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1357 _refine_ls_wR_factor_ref 0.1479 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4658 _reflns_number_total 6112 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lc5063.cif _cod_data_source_block QDPE_I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /usr/data/users/saulius/automatic-downloads/current/IUCr/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas ; _cod_database_code 1542797 _publcif_datablock.id {622000c8-cc91-4fcc-bd54-99f6ac0aabbc} _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_min 0.961 _shelx_estimated_absorpt_t_max 0.980 _shelxl_version_number 2013-2 _shelx_res_file ; TITL datam in P-1 CELL 0.71073 9.8782 11.5881 13.0410 76.595 85.792 67.035 ZERR 2.00 0.0008 0.0010 0.0010 0.005 0.006 0.005 LATT 1 SFAC C H N O UNIT 62 60 4 16 MERG 2 FMAP 2 PLAN 25 SIZE 0.200 0.200 0.400 ACTA BOND $H L.S. 10 TEMP -123.00 WGHT 0.069400 0.705300 FVAR 0.51125 O6 4 0.511428 0.163259 0.600178 11.00000 0.01581 0.03761 = 0.01064 -0.00762 0.00200 -0.00816 O2 4 0.867911 0.017046 1.305006 11.00000 0.01033 0.04011 = 0.01278 -0.00573 -0.00076 -0.00403 O4 4 0.795436 0.057782 0.909312 11.00000 0.01010 0.03561 = 0.01105 -0.00629 0.00148 -0.00463 O5 4 0.465285 0.152476 1.062718 11.00000 0.01091 0.02415 = 0.00914 -0.00467 0.00079 -0.00378 O3 4 0.907919 0.012549 1.104284 11.00000 0.01027 0.03198 = 0.01415 -0.00477 0.00122 -0.00416 O1 4 0.382348 0.143333 1.425367 11.00000 0.01131 0.03444 = 0.01080 -0.00629 0.00218 -0.00365 O7 4 0.212392 0.263850 0.609701 11.00000 0.01191 0.03378 = 0.01202 -0.00479 -0.00221 -0.00358 N2 3 -0.096955 0.774682 0.617634 11.00000 0.01494 0.03760 = 0.02060 -0.00823 0.00071 -0.00529 N1 3 0.921441 0.360951 0.647835 11.00000 0.01546 0.03153 = 0.02155 -0.00969 -0.00034 -0.00553 C10 1 0.467056 0.164661 0.881187 11.00000 0.01451 0.01422 = 0.01222 -0.00288 0.00099 -0.00496 C6 1 0.672011 0.083041 1.179158 11.00000 0.01288 0.01754 = 0.01201 -0.00262 0.00104 -0.00395 C7 1 0.769414 0.056323 1.093375 11.00000 0.01213 0.01672 = 0.01549 -0.00241 0.00110 -0.00405 C14 1 0.227011 0.251777 0.796884 11.00000 0.01065 0.02196 = 0.01585 -0.00522 0.00161 -0.00276 AFIX 43 H14 2 0.122972 0.287844 0.801770 11.00000 -1.20000 AFIX 0 C11 1 0.530975 0.146289 0.783174 11.00000 0.01245 0.01953 = 0.01273 -0.00382 0.00186 -0.00571 AFIX 43 H11 2 0.634978 0.109628 0.778238 11.00000 -1.20000 AFIX 0 C8 1 0.703976 0.081988 0.991519 11.00000 0.01324 0.01729 = 0.01142 -0.00277 0.00276 -0.00471 C9 1 0.554448 0.130292 0.977413 11.00000 0.01370 0.01683 = 0.01065 -0.00373 0.00322 -0.00576 C28 1 0.242190 0.636968 0.962306 11.00000 0.10146 0.05755 = 0.08633 -0.04299 0.06379 -0.05649 AFIX 23 H28A 2 0.306185 0.662027 0.999968 11.00000 -1.20000 H28B 2 0.246464 0.670393 0.885570 11.00000 -1.20000 AFIX 0 C3 1 0.472433 0.126621 1.342618 11.00000 0.01445 0.02139 = 0.01191 -0.00543 0.00355 -0.00501 C15 1 0.313410 0.217843 0.885695 11.00000 0.01479 0.01948 = 0.01256 -0.00525 0.00370 -0.00518 AFIX 43 H15 2 0.267995 0.230735 0.951135 11.00000 -1.20000 AFIX 0 C5 1 0.722202 0.061031 1.283972 11.00000 0.01135 0.02071 = 0.01454 -0.00332 0.00009 -0.00355 C2 1 0.418931 0.152031 1.240638 11.00000 0.00999 0.02247 = 0.01481 -0.00489 0.00093 -0.00268 AFIX 43 H2 2 0.316387 0.183983 1.226009 11.00000 -1.20000 AFIX 0 C13 1 0.290724 0.233722 0.699895 11.00000 0.01415 0.01816 = 0.01250 -0.00268 -0.00183 -0.00356 C24 1 0.135485 0.764286 0.545492 11.00000 0.02177 0.04206 = 0.02025 -0.00742 0.00276 -0.01369 AFIX 43 H24 2 0.188990 0.803949 0.496511 11.00000 -1.20000 AFIX 0 C19 1 0.703648 0.361953 0.741943 11.00000 0.01972 0.02527 = 0.03176 -0.00402 0.00314 -0.01063 AFIX 43 H19 2 0.658401 0.317304 0.794079 11.00000 -1.20000 AFIX 0 C18 1 0.622190 0.485023 0.686680 11.00000 0.01477 0.02666 = 0.02176 -0.00904 0.00079 -0.00607 C16 1 0.842355 0.479492 0.594474 11.00000 0.01741 0.03434 = 0.02136 -0.00297 0.00414 -0.00785 AFIX 43 H16 2 0.890034 0.521724 0.542315 11.00000 -1.20000 AFIX 0 O8 4 0.071419 0.580616 1.075992 11.00000 0.07126 0.06417 = 0.05832 -0.02423 0.03524 -0.03440 C25 1 -0.015592 0.823503 0.549578 11.00000 0.02044 0.03345 = 0.02077 -0.00373 -0.00285 -0.00613 AFIX 43 H25 2 -0.063800 0.902981 0.501453 11.00000 -1.20000 AFIX 0 C12 1 0.444365 0.180889 0.694289 11.00000 0.01521 0.01871 = 0.01184 -0.00357 0.00281 -0.00568 C21 1 0.459912 0.552954 0.703614 11.00000 0.01440 0.03278 = 0.02583 -0.00885 0.00259 -0.00457 AFIX 23 H21A 2 0.441646 0.636711 0.720537 11.00000 -1.20000 H21B 2 0.427885 0.500590 0.763999 11.00000 -1.20000 AFIX 0 C4 1 0.623452 0.083408 1.364194 11.00000 0.01599 0.02605 = 0.01079 -0.00435 -0.00094 -0.00554 AFIX 43 H4 2 0.657398 0.069646 1.434007 11.00000 -1.20000 AFIX 0 C1 1 0.520501 0.129081 1.161212 11.00000 0.01487 0.01724 = 0.01008 -0.00216 -0.00095 -0.00507 C20 1 0.851275 0.304160 0.720978 11.00000 0.02074 0.02283 = 0.03348 -0.00382 -0.00156 -0.00401 AFIX 43 H20 2 0.905501 0.220031 0.760439 11.00000 -1.20000 AFIX 0 C23 1 0.208633 0.647243 0.612792 11.00000 0.01449 0.03470 = 0.02398 -0.01319 -0.00097 -0.00387 C17 1 0.694563 0.544165 0.611090 11.00000 0.01949 0.02599 = 0.02163 -0.00008 0.00115 -0.00291 AFIX 43 H17 2 0.643106 0.628541 0.570928 11.00000 -1.20000 AFIX 0 C31 1 0.191824 0.464372 1.063672 11.00000 0.04679 0.05240 = 0.06536 0.01047 0.01678 -0.01627 AFIX 23 H31A 2 0.245695 0.419626 1.131716 11.00000 -1.20000 H31B 2 0.153479 0.406231 1.042026 11.00000 -1.20000 AFIX 0 C29 1 0.087964 0.684980 0.999887 11.00000 0.07182 0.04931 = 0.04735 -0.01411 0.01711 -0.03135 AFIX 23 H29A 2 0.069323 0.758854 1.032384 11.00000 -1.20000 H29B 2 0.017554 0.713051 0.940243 11.00000 -1.20000 AFIX 0 C27 1 0.124152 0.597014 0.684161 11.00000 0.02401 0.03122 = 0.04433 0.00515 -0.00257 -0.00760 AFIX 43 H27 2 0.169387 0.517578 0.733075 11.00000 -1.20000 AFIX 0 C26 1 -0.025961 0.662945 0.683820 11.00000 0.02168 0.04372 = 0.03614 0.00364 0.00290 -0.01271 AFIX 43 H26 2 -0.081896 0.626782 0.733469 11.00000 -1.20000 AFIX 0 C22 1 0.371280 0.574576 0.604969 11.00000 0.01490 0.05273 = 0.03335 -0.01983 -0.00050 -0.00144 AFIX 23 H22A 2 0.408557 0.622375 0.544390 11.00000 -1.20000 H22B 2 0.387930 0.490000 0.590358 11.00000 -1.20000 AFIX 0 C32 1 0.286484 0.494186 0.987815 11.00000 0.12300 0.06005 = 0.18200 -0.07062 0.11742 -0.06119 AFIX 23 H32A 2 0.279879 0.464606 0.923663 11.00000 -1.20000 H32B 2 0.389199 0.451068 1.015028 11.00000 -1.20000 AFIX 0 H1O 2 0.287397 0.170267 1.405173 11.00000 0.05511 H5O 2 0.447212 0.164818 0.558629 11.00000 0.04117 H4O 2 0.881405 0.032476 0.933859 11.00000 0.05010 H6O 2 0.116952 0.293519 0.622981 11.00000 0.04632 H2O 2 0.910078 0.014875 1.243796 11.00000 0.06255 HKLF 4 REM datam in P-1 REM R1 = 0.0544 for 4658 Fo > 4sig(Fo) and 0.0744 for all 6112 data REM 390 parameters refined using 0 restraints END WGHT 0.0675 0.6992 REM Highest difference peak 0.436, deepest hole -0.407, 1-sigma level 0.059 Q1 1 0.3702 0.4312 0.9539 11.00000 0.05 0.44 Q2 1 0.1707 0.4583 1.0111 11.00000 0.05 0.39 Q3 1 0.2587 0.4985 0.9596 11.00000 0.05 0.39 Q4 1 0.5193 0.1357 0.9244 11.00000 0.05 0.37 Q5 1 0.1821 0.4026 1.0794 11.00000 0.05 0.35 Q6 1 0.6966 0.0712 1.2284 11.00000 0.05 0.33 Q7 1 0.1540 0.4922 1.0728 11.00000 0.05 0.28 Q8 1 0.3646 0.2401 0.6919 11.00000 0.05 0.28 Q9 1 0.7270 0.0778 1.0443 11.00000 0.05 0.28 Q10 1 0.3064 0.5601 1.0032 11.00000 0.05 0.27 Q11 1 0.6267 0.0890 0.9800 11.00000 0.05 0.27 Q12 1 0.4058 0.2267 0.8787 11.00000 0.05 0.27 Q13 1 0.3414 0.4454 1.0334 11.00000 0.05 0.27 Q14 1 0.1778 0.6510 0.6681 11.00000 0.05 0.26 Q15 1 0.3685 0.1823 0.7009 11.00000 0.05 0.25 Q16 1 0.6015 0.1167 1.1699 11.00000 0.05 0.25 Q17 1 0.5066 0.1725 0.8304 11.00000 0.05 0.24 Q18 1 0.2574 0.2225 0.7492 11.00000 0.05 0.24 Q19 1 0.1259 0.6253 0.7389 11.00000 0.05 0.24 Q20 1 0.4561 0.1266 1.2911 11.00000 0.05 0.24 Q21 1 0.7082 0.0991 1.1390 11.00000 0.05 0.22 Q22 1 0.4663 0.1757 1.2006 11.00000 0.05 0.21 Q23 1 0.8773 0.3065 0.6688 11.00000 0.05 0.20 Q24 1 0.0779 0.6645 0.7103 11.00000 0.05 0.20 Q25 1 -0.1813 0.8126 0.6337 11.00000 0.05 0.19 ; _shelx_res_checksum 46612 _shelx_hkl_file ; 0 0 2 5.32 0.18 0 0 2 5.38 0.23 0 0 -2 4.11 0.27 0 0 3 3408.46 51.76 0 0 3 3393.75 43.75 0 0 -3 3401.47 56.47 0 0 4 495.43 7.58 0 0 4 516.26 9.26 0 0 -4 510.29 9.88 0 0 5 -0.19 0.25 0 0 -5 0.33 0.46 0 0 6 407.83 9.45 0 0 6 403.63 7.70 0 0 -6 413.14 10.13 0 0 7 28.39 1.08 0 0 7 26.94 1.44 0 0 -7 29.38 1.61 0 0 8 22.49 1.14 0 0 8 26.89 1.69 0 0 -8 27.26 1.73 0 0 9 4.38 0.71 0 0 9 5.83 1.29 0 0 -9 6.45 1.14 0 0 10 418.93 11.15 0 0 10 452.21 14.39 0 0 -10 431.80 14.95 0 0 11 4.31 1.40 0 0 11 4.58 0.83 0 0 -11 5.36 1.46 0 0 12 7.28 1.08 0 0 12 8.86 1.60 0 0 -12 11.17 1.66 0 0 13 107.87 5.63 0 0 -13 100.07 5.70 0 0 14 25.05 3.52 0 0 -14 29.64 3.11 0 0 15 10.08 2.28 0 0 -15 12.31 2.48 0 0 16 0.75 1.50 0 0 -16 -0.12 1.70 0 1 -16 12.28 2.84 0 -1 16 11.58 2.64 0 1 -15 99.39 6.89 0 -1 15 103.54 6.32 0 1 -14 32.64 3.28 0 -1 14 30.90 2.99 0 1 -13 13.87 2.17 0 -1 13 11.39 1.52 0 -1 13 13.28 2.02 0 1 -12 -0.31 1.07 0 -1 12 -0.56 1.03 0 -1 12 0.52 0.61 0 1 -11 29.22 2.35 0 -1 11 32.25 2.54 0 -1 11 28.08 1.61 0 1 -10 3.64 1.16 0 -1 10 2.11 0.82 0 -1 10 2.21 1.36 0 1 -9 165.11 6.27 0 -1 9 162.13 4.86 0 -1 9 164.22 6.33 0 1 -8 4.50 0.92 0 -1 8 2.96 0.72 0 -1 8 3.31 1.22 0 1 -7 139.89 4.52 0 -1 7 133.73 3.55 0 -1 7 142.85 4.18 0 1 -6 14.68 1.02 0 -1 6 14.17 0.73 0 -1 6 10.15 0.98 0 1 -5 22.08 1.08 0 -1 5 20.63 0.92 0 -1 5 27.49 1.38 0 1 -4 165.23 3.53 0 1 -4 173.85 3.85 0 -1 4 168.83 3.18 0 1 -3 79.21 1.79 0 1 -3 74.88 1.86 0 -1 3 76.03 1.68 0 1 -2 385.40 5.49 0 1 -2 385.71 5.47 0 -1 2 383.57 5.36 0 1 2 181.67 2.67 0 1 2 176.43 1.94 0 -1 -2 173.55 2.48 0 1 3 2104.19 34.41 0 1 3 2133.76 25.81 0 -1 -3 2092.70 34.62 0 1 4 1.43 0.46 0 1 4 2.25 0.29 0 -1 -4 3.02 0.48 0 1 5 262.25 4.33 0 1 5 251.60 5.99 0 -1 -5 253.09 5.98 0 1 6 3.49 0.45 0 1 6 3.59 0.93 0 -1 -6 2.35 0.67 0 1 7 141.02 3.15 0 1 7 138.28 4.43 0 -1 -7 139.31 4.05 0 1 8 0.21 0.82 0 1 8 -0.47 0.42 0 -1 -8 -0.21 0.70 0 1 9 59.12 2.00 0 1 9 58.27 3.07 0 -1 -9 64.60 3.06 0 1 10 71.72 3.67 0 1 10 63.58 2.29 0 -1 -10 72.29 3.63 0 1 11 486.99 13.57 0 1 11 517.37 17.41 0 -1 -11 482.13 17.81 0 1 12 15.50 2.19 0 1 12 12.77 1.21 0 -1 -12 13.39 2.03 0 1 13 1.59 1.14 0 -1 -13 -1.61 1.09 0 1 14 2.69 1.56 0 -1 -14 1.84 1.59 0 1 15 15.81 3.05 0 -1 -15 16.33 3.36 0 1 16 -0.88 1.94 0 -1 -16 -0.76 1.74 0 2 -15 8.20 2.32 0 -2 15 7.23 2.45 0 2 -14 3.34 1.78 0 -2 14 2.71 2.01 0 2 -13 8.58 2.33 0 -2 13 15.23 1.72 0 -2 13 17.29 2.69 0 2 -12 197.71 8.69 0 -2 12 185.81 7.24 0 -2 12 193.37 8.23 0 2 -11 223.97 9.68 0 -2 11 234.95 9.06 0 -2 11 234.30 8.10 0 2 -10 25.67 2.36 0 -2 10 25.63 2.48 0 -2 10 26.84 1.79 0 2 -9 18.95 1.77 0 -2 9 15.17 1.67 0 -2 9 17.29 1.45 0 2 -8 108.20 4.00 0 -2 8 102.16 3.79 0 -2 8 99.34 3.20 0 2 -7 1.43 0.76 0 -2 7 2.26 0.94 0 -2 7 1.89 0.60 0 2 -6 2.76 0.66 0 2 -6 1.80 0.62 0 -2 6 2.02 0.51 0 2 -5 280.60 6.74 0 2 -5 281.96 6.66 0 -2 5 269.83 6.08 0 2 -4 179.74 4.05 0 2 -4 162.81 3.88 0 -2 4 154.89 3.61 0 2 -3 64.94 1.69 0 2 -3 69.90 1.71 0 -2 3 66.37 1.69 0 2 -2 14.13 0.54 0 2 -2 11.42 0.72 0 -2 2 15.91 0.73 0 2 -1 1161.80 18.03 0 2 -1 1183.59 15.29 0 -2 1 1156.22 18.34 0 2 0 20.21 0.37 0 2 0 19.84 0.59 0 -2 0 21.44 0.61 0 2 1 180.34 3.03 0 -2 -1 178.50 2.64 0 -2 -1 180.08 2.13 0 2 2 31.20 1.51 0 -2 -2 40.09 0.83 0 2 3 271.69 5.61 0 -2 -3 253.02 3.72 0 -2 -3 251.93 4.43 0 2 4 13.15 0.59 0 2 4 18.88 1.06 0 -2 -4 13.69 0.71 0 2 5 565.18 13.09 0 2 5 573.04 9.44 0 -2 -5 582.46 12.54 0 2 6 0.72 0.40 0 -2 -6 -0.04 0.54 0 2 7 23.77 0.94 0 2 7 20.83 1.43 0 -2 -7 25.72 1.48 0 2 8 2.33 0.55 0 2 8 0.71 1.00 0 -2 -8 3.16 0.83 0 2 9 15.05 1.03 0 2 9 15.06 2.04 0 -2 -9 14.66 1.41 0 2 10 304.50 10.77 0 2 10 332.62 8.50 0 -2 -10 331.06 11.71 0 2 11 580.56 15.30 0 2 11 590.21 19.64 0 -2 -11 604.48 21.28 0 2 12 1.83 1.23 0 -2 -12 0.70 1.27 0 2 13 32.43 3.01 0 -2 -13 34.49 3.13 0 2 14 10.95 2.21 0 -2 -14 10.18 2.16 0 2 15 49.27 5.06 0 -2 -15 58.49 4.68 0 2 16 7.77 2.25 0 -2 -16 5.07 2.34 0 3 -15 13.97 2.83 0 3 -14 2.79 1.54 0 -3 14 0.17 1.54 0 3 -13 18.69 2.54 0 -3 13 21.97 1.99 0 -3 13 16.63 2.81 0 3 -12 0.18 1.17 0 -3 12 0.79 0.84 0 -3 12 -1.01 1.10 0 3 -11 227.80 9.71 0 -3 11 234.14 9.34 0 -3 11 233.29 8.45 0 3 -10 0.52 1.05 0 -3 10 -0.35 0.76 0 -3 10 1.43 0.92 0 3 -9 42.10 2.70 0 -3 9 47.99 2.57 0 -3 9 46.78 2.60 0 3 -8 181.65 6.37 0 -3 8 184.89 6.21 0 -3 8 172.89 5.83 0 3 -7 3.80 0.86 0 3 -7 1.25 0.98 0 -3 7 1.36 0.67 0 3 -6 27.34 1.42 0 3 -6 18.84 1.40 0 -3 6 22.77 1.25 0 3 -5 670.55 16.18 0 3 -5 665.90 15.92 0 -3 5 671.64 16.07 0 3 -4 45.23 1.77 0 3 -4 56.50 2.03 0 -3 4 43.98 1.67 0 3 -3 23.44 0.85 0 3 -3 30.28 1.64 0 -3 3 24.29 1.10 0 3 -2 639.45 10.88 0 3 -2 652.55 12.95 0 -3 2 671.07 13.43 0 3 -1 2257.79 41.85 0 3 -1 2245.95 32.83 0 -3 1 2266.91 42.86 0 3 0 796.93 10.02 0 3 0 838.50 15.09 0 -3 0 831.77 14.60 0 3 1 862.23 16.27 0 -3 -1 881.77 11.47 0 -3 -1 872.49 15.12 0 3 2 0.55 0.47 0 -3 -2 -0.66 0.28 0 -3 -2 0.11 0.19 0 3 3 169.32 4.18 0 -3 -3 152.93 2.95 0 -3 -3 147.65 2.88 0 3 4 0.26 0.64 0 -3 -4 0.12 0.23 0 -3 -4 -0.25 0.37 0 3 5 79.05 2.92 0 -3 -5 67.36 1.58 0 -3 -5 70.27 2.00 0 3 6 122.66 4.09 0 3 6 128.24 3.00 0 -3 -6 130.04 3.66 0 3 7 16.47 1.50 0 3 7 19.94 0.82 0 -3 -7 19.71 1.34 0 3 8 18.30 1.65 0 3 8 17.84 0.99 0 -3 -8 21.85 1.49 0 3 9 102.35 3.02 0 3 9 98.74 5.17 0 -3 -9 112.69 4.39 0 3 10 47.65 2.95 0 3 10 45.49 1.86 0 -3 -10 42.54 2.70 0 3 11 38.28 2.84 0 3 11 31.38 1.79 0 -3 -11 37.00 2.67 0 3 12 10.36 2.01 0 -3 -12 12.50 1.84 0 3 13 3.40 1.47 0 -3 -13 0.13 1.35 0 3 14 5.22 2.26 0 -3 -14 3.11 1.69 0 3 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4.69 1.28 0 -7 6 3.64 1.31 0 7 -5 92.71 5.07 0 7 -5 93.99 3.85 0 -7 5 103.02 4.59 0 7 -4 17.53 2.15 0 7 -4 14.09 1.06 0 -7 4 14.33 1.67 0 7 -3 14.40 1.06 0 7 -3 12.04 1.90 0 7 -2 12.07 0.81 0 7 -2 11.07 1.64 0 -7 2 12.88 1.56 0 7 -1 10.46 0.75 0 7 -1 8.89 1.55 0 -7 1 12.89 1.35 0 7 0 0.34 0.34 0 7 0 -0.74 0.99 0 -7 0 1.20 0.77 0 7 1 0.45 0.31 0 7 1 0.24 1.05 0 -7 -1 -0.09 0.72 0 7 2 15.40 1.74 0 -7 -2 11.20 1.18 0 -7 -2 12.77 0.70 0 7 3 28.63 2.13 0 -7 -3 25.98 1.08 0 -7 -3 30.14 1.62 0 7 4 30.09 2.35 0 -7 -4 25.43 1.46 0 -7 -4 23.84 1.04 0 7 5 32.87 2.69 0 -7 -5 26.49 1.33 0 -7 -5 29.53 1.52 0 7 6 110.90 5.29 0 -7 -6 100.79 3.40 0 -7 -6 98.69 3.15 0 7 7 -0.84 1.34 0 -7 -7 -0.71 0.56 0 -7 -7 -0.74 0.60 0 7 8 25.14 2.72 0 -7 -8 19.51 1.44 0 -7 -8 20.91 1.47 0 7 9 -1.97 1.37 0 -7 -9 0.06 0.69 0 -7 -9 -0.23 0.76 0 7 10 0.93 1.58 0 -7 -10 1.04 0.87 0 -7 -10 1.03 0.77 0 7 11 187.56 9.18 0 -7 -11 163.07 5.91 0 -7 -11 192.00 8.02 0 7 12 5.38 1.95 0 -7 -12 4.11 1.58 0 7 13 21.06 3.12 0 -7 -13 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-7 -2.31 1.16 -6 -6 7 0.09 1.23 6 6 -6 83.51 4.76 -6 -6 6 82.63 4.53 6 6 -5 10.81 1.73 -6 -6 5 9.48 1.64 6 6 -4 161.95 6.53 -6 -6 4 156.19 6.58 6 6 -3 20.74 1.86 -6 -6 3 17.40 1.79 6 6 -2 75.14 3.41 -6 -6 2 71.69 3.31 6 6 -1 0.39 0.75 -6 -6 1 0.70 0.80 6 6 0 104.46 4.05 6 6 0 95.79 2.50 -6 -6 0 111.19 3.85 6 6 1 4.17 0.75 -6 -6 -1 5.15 1.04 -6 -6 -1 3.95 0.79 6 6 2 378.05 9.94 -6 -6 -2 376.55 12.35 -6 -6 -2 381.63 10.62 6 6 3 6.53 1.10 -6 -6 -3 8.48 0.96 -6 -6 -3 7.15 1.20 6 6 4 0.45 0.85 -6 -6 -4 0.97 0.55 -6 -6 -4 0.18 0.84 6 6 5 121.59 4.86 -6 -6 -5 121.23 3.31 -6 -6 -5 135.28 5.33 6 6 6 43.60 2.80 -6 -6 -6 42.76 1.42 -6 -6 -6 49.04 2.69 6 6 7 0.81 1.18 -6 -6 -7 0.50 0.95 6 6 8 1.97 1.28 -6 -6 -8 -0.47 0.94 6 6 9 31.91 3.03 -6 -6 -9 24.49 2.50 6 6 10 3.80 1.91 -6 -6 -10 6.00 1.51 6 6 11 10.81 2.54 -6 -6 -11 8.52 1.94 6 6 12 5.97 2.48 -6 -6 -12 7.67 1.88 6 6 13 12.06 3.53 -6 -6 -13 20.14 2.60 6 6 14 6.20 2.83 -6 -6 -14 6.62 2.18 6 6 15 6.87 2.96 -6 -6 -15 3.79 2.29 6 7 -11 6.98 2.42 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1 12.39 2.29 10 10 0 -1.77 1.56 -10 -10 0 -0.72 1.42 10 10 1 6.50 1.97 -10 -10 -1 6.59 2.13 10 10 2 -2.05 1.48 -10 -10 -2 0.15 1.16 10 10 3 1.97 1.14 -10 -10 -3 1.38 1.23 -10 -10 -4 44.61 3.24 -10 -10 -4 58.37 4.69 10 10 5 8.53 1.76 -10 -10 -5 12.51 2.23 10 10 6 39.91 3.24 -10 -10 -6 45.17 4.35 10 10 7 16.05 2.39 -10 -10 -7 15.43 2.90 10 10 8 1.22 1.48 -10 -10 -8 -0.37 1.51 10 10 9 9.13 2.79 -10 -10 -9 4.64 2.29 10 10 10 0.81 1.88 -10 -10 -10 1.60 1.69 10 11 -4 34.50 4.27 -10 -11 4 31.60 4.92 10 11 -3 79.51 6.51 -10 -11 3 85.61 6.70 10 11 -2 2.28 2.10 -10 -11 2 3.27 1.93 10 11 -1 3.39 1.80 -10 -11 1 2.05 2.09 10 11 0 11.48 2.32 -10 -11 0 8.32 2.13 10 11 1 75.16 4.81 -10 -11 -1 27.64 3.45 10 11 2 1.94 1.38 -10 -11 -2 -1.17 1.12 10 11 3 3.58 2.07 -10 -11 -3 4.78 1.47 -10 -11 -4 1.89 1.28 -10 -11 -4 2.70 1.92 -10 -11 -5 14.47 2.73 -10 -11 -6 1.44 1.71 10 11 7 0.20 1.30 -10 -11 -7 -0.90 1.62 10 11 8 41.86 4.59 -10 -11 -8 48.36 5.31 10 11 9 2.41 1.92 -10 -11 -9 2.38 1.98 10 12 -2 -2.02 1.95 -10 -12 2 -0.19 1.84 10 12 -1 3.11 1.84 -10 -12 1 -0.17 1.73 10 12 0 0.01 1.56 -10 -12 0 0.54 1.39 10 12 1 5.93 2.02 -10 -12 -1 4.15 1.91 10 12 2 6.75 2.16 -10 -12 -2 4.29 1.76 10 12 3 4.99 2.09 -10 -12 -3 4.05 1.59 10 12 4 0.28 1.76 -10 -12 -4 1.71 1.26 -10 -12 -5 28.34 3.78 -10 -12 -6 43.32 4.56 -10 -12 -7 38.47 4.13 -10 -12 -8 89.78 7.16 10 13 1 1.46 1.82 -10 -13 -1 1.18 1.60 10 13 2 4.53 2.10 -10 -13 -2 1.94 1.73 10 13 3 0.80 2.05 -10 -13 -3 0.08 1.30 10 13 4 24.61 3.60 11 -2 -2 66.98 5.42 -11 2 2 47.81 4.57 11 -2 -1 -1.13 1.66 -11 2 1 0.24 1.65 11 -2 0 3.81 2.30 -11 2 0 4.22 2.18 11 -1 -5 1.14 1.84 11 -1 -4 12.40 2.73 11 -1 -3 22.18 3.19 -11 1 3 19.07 2.69 11 -1 -2 20.92 2.92 -11 1 2 16.99 2.66 11 -1 -1 1.12 1.54 -11 1 1 0.06 1.51 11 -1 0 12.75 2.61 -11 1 0 16.29 3.26 11 -1 1 1.59 1.73 -11 1 -1 2.02 2.23 11 -1 2 18.34 2.78 -11 1 -2 16.19 3.15 11 -1 3 1.77 2.11 -11 1 -3 2.31 2.02 -11 0 6 3.33 2.39 -11 0 5 4.75 2.43 -11 0 4 2.11 2.08 -11 0 3 51.34 5.07 11 0 -2 12.86 2.42 -11 0 2 10.29 2.10 11 0 -1 -0.04 1.63 -11 0 1 -0.04 1.24 11 0 0 3.23 1.79 -11 0 0 5.62 1.95 11 0 1 1.50 1.59 -11 0 -1 2.30 1.78 11 0 2 0.19 1.30 -11 0 -2 -0.56 1.74 11 0 3 15.54 2.38 -11 0 -3 11.15 2.64 11 0 4 1.37 1.44 -11 0 -4 1.99 1.84 11 0 5 43.13 3.84 -11 0 -5 48.20 4.78 -11 -1 7 38.02 4.65 -11 -1 6 19.16 3.33 -11 -1 5 12.88 2.80 -11 -1 4 -0.33 1.68 -11 -1 3 48.90 4.45 -11 -1 2 14.69 2.95 -11 -1 1 15.94 3.72 -11 -1 1 20.17 2.52 11 1 0 7.74 1.88 -11 -1 0 6.69 1.97 11 1 1 -2.36 1.42 -11 -1 -1 -0.25 1.51 11 1 2 5.90 1.83 -11 -1 -2 7.60 2.03 11 1 3 97.46 6.06 -11 -1 -3 101.14 6.45 11 1 4 31.32 2.91 -11 -1 -4 28.09 3.42 11 1 5 1.45 1.29 -11 -1 -5 0.09 1.84 -11 -1 -6 45.13 4.80 11 2 -7 11.76 2.24 -11 -2 7 15.30 3.01 11 2 -6 -0.02 1.27 -11 -2 6 2.00 1.78 11 2 -5 8.09 1.74 -11 -2 5 5.32 2.37 11 2 -4 21.02 2.38 -11 -2 4 15.78 3.20 11 2 -3 8.67 2.29 -11 -2 3 12.61 2.57 11 2 -2 16.67 2.04 -11 -2 2 20.05 2.78 11 2 -1 6.48 1.48 -11 -2 1 8.85 2.04 -11 -2 1 3.17 1.82 11 2 0 13.66 1.81 -11 -2 0 16.73 2.57 -11 -2 0 12.21 2.17 11 2 1 1.74 1.15 -11 -2 -1 3.17 1.62 -11 -2 -1 0.43 1.47 11 2 2 2.64 1.43 11 2 2 2.49 1.17 -11 -2 -2 1.76 1.54 11 2 3 33.24 2.95 11 2 3 26.24 2.95 -11 -2 -3 35.32 3.90 11 2 4 6.49 1.75 -11 -2 -4 7.81 1.66 -11 -2 -4 9.58 2.68 11 2 5 13.06 1.98 -11 -2 -5 12.35 1.87 -11 -2 -5 13.85 2.63 11 2 6 2.41 1.38 -11 -2 -6 2.11 1.32 11 2 7 0.58 1.75 11 3 -7 2.13 1.60 -11 -3 7 0.67 1.90 11 3 -6 56.88 4.67 -11 -3 6 65.03 5.18 11 3 -5 14.59 2.44 -11 -3 5 15.53 2.67 11 3 -4 1.68 1.45 -11 -3 4 1.72 1.80 11 3 -3 26.35 2.77 -11 -3 3 33.36 3.53 11 3 -2 7.62 1.78 -11 -3 2 9.14 2.31 11 3 -1 30.95 2.75 -11 -3 1 36.79 3.54 11 3 0 2.79 1.30 -11 -3 0 1.03 1.61 -11 -3 0 2.30 1.30 11 3 1 23.68 2.49 -11 -3 -1 27.44 3.43 -11 -3 -1 25.15 2.70 11 3 2 20.83 2.69 -11 -3 -2 21.34 2.72 -11 -3 -2 22.74 3.11 11 3 3 5.27 1.44 11 3 3 4.64 1.42 -11 -3 -3 4.04 1.74 11 3 4 17.65 2.55 11 3 4 14.45 2.13 -11 -3 -4 19.14 2.57 11 3 5 -0.19 1.51 11 3 5 -1.12 1.13 -11 -3 -5 -1.07 1.45 11 3 6 9.40 2.69 -11 -3 -6 13.44 2.47 11 3 7 2.23 1.65 -11 -3 -7 -0.47 1.32 11 3 8 35.24 4.18 -11 -3 -8 33.51 3.40 11 4 -7 -0.43 1.42 -11 -4 7 0.56 1.63 11 4 -6 39.77 3.99 -11 -4 6 29.82 3.79 11 4 -5 29.99 3.53 -11 -4 5 31.35 3.50 11 4 -4 2.56 1.96 -11 -4 4 1.26 1.79 11 4 -3 32.68 3.08 -11 -4 3 28.54 3.38 11 4 -2 37.71 4.13 -11 -4 2 44.62 3.64 11 4 -1 2.27 1.35 -11 -4 1 0.44 1.54 11 4 0 0.24 1.27 -11 -4 0 -2.78 1.47 11 4 1 22.76 2.71 11 4 1 24.12 2.64 -11 -4 -1 28.97 2.98 11 4 2 5.85 1.65 11 4 2 3.76 1.98 -11 -4 -2 7.12 1.77 11 4 3 18.91 2.71 -11 -4 -3 16.20 2.28 11 4 4 21.67 2.45 -11 -4 -4 17.82 2.49 11 4 5 0.70 1.49 11 4 5 1.26 1.28 -11 -4 -5 1.50 1.33 11 4 6 11.81 2.84 -11 -4 -6 8.93 1.87 11 4 7 -1.05 1.70 -11 -4 -7 -1.32 1.93 11 4 8 26.01 3.60 -11 -4 -8 27.49 3.56 11 4 9 62.99 5.77 -11 -4 -9 55.83 4.62 11 5 -7 23.43 3.56 -11 -5 7 26.80 3.71 11 5 -6 26.38 3.52 -11 -5 6 19.21 3.50 11 5 -5 25.00 3.12 -11 -5 5 16.97 3.19 11 5 -4 25.55 3.31 -11 -5 4 27.49 3.35 11 5 -3 5.81 1.68 -11 -5 3 3.92 1.95 11 5 -2 9.88 2.15 -11 -5 2 10.07 2.12 11 5 -1 40.30 3.37 -11 -5 1 35.41 3.43 11 5 0 0.39 1.18 -11 -5 0 -0.62 1.18 11 5 1 0.95 1.15 -11 -5 -1 -1.62 1.41 11 5 2 30.12 3.08 11 5 2 35.41 3.62 -11 -5 -2 34.23 2.97 11 5 3 8.84 1.85 -11 -5 -3 12.43 2.18 -11 -5 -3 6.56 1.96 11 5 4 1.05 1.65 -11 -5 -4 0.31 1.42 -11 -5 -4 2.03 1.16 11 5 5 19.60 3.23 -11 -5 -5 21.51 2.58 -11 -5 -5 16.38 2.15 11 5 6 10.00 2.82 -11 -5 -6 9.97 2.00 11 5 7 26.00 3.23 -11 -5 -7 17.64 3.38 11 5 8 39.60 4.07 -11 -5 -8 24.93 3.81 11 5 9 0.12 1.70 -11 -5 -9 0.07 1.33 11 6 -7 4.42 2.15 -11 -6 7 3.63 2.33 11 6 -6 9.45 2.60 -11 -6 6 6.59 2.56 11 6 -5 3.17 1.75 -11 -6 5 -0.08 1.63 11 6 -4 4.39 1.87 -11 -6 4 3.70 1.87 11 6 -3 1.93 1.65 -11 -6 3 1.70 1.73 11 6 -2 2.31 1.87 -11 -6 2 4.68 1.88 11 6 -1 35.76 3.41 -11 -6 1 34.68 3.33 11 6 0 71.85 4.75 -11 -6 0 66.40 4.70 11 6 1 2.74 1.45 -11 -6 -1 1.30 1.31 11 6 2 60.69 4.49 -11 -6 -2 58.87 4.06 11 6 3 0.95 1.37 -11 -6 -3 -1.27 1.39 -11 -6 -3 1.53 1.43 11 6 4 1.81 1.30 -11 -6 -4 0.26 1.09 -11 -6 -4 0.70 1.41 11 6 5 8.25 2.59 -11 -6 -5 11.29 2.13 11 6 6 14.71 2.63 -11 -6 -6 17.10 2.55 11 6 7 -0.70 1.53 -11 -6 -7 0.86 1.34 11 6 8 19.77 3.17 -11 -6 -8 15.86 2.76 11 6 9 20.57 3.36 -11 -6 -9 12.49 2.81 11 7 -6 0.20 1.83 -11 -7 6 1.07 2.22 11 7 -5 1.22 1.57 -11 -7 5 -0.79 1.66 11 7 -4 21.16 3.07 -11 -7 4 16.68 2.94 11 7 -3 1.93 1.79 -11 -7 3 2.64 1.69 11 7 -2 5.75 2.11 -11 -7 2 8.13 1.97 11 7 -1 7.97 1.99 -11 -7 1 6.05 1.88 11 7 0 7.74 1.89 -11 -7 0 6.38 1.82 11 7 1 73.83 4.97 -11 -7 -1 66.04 4.65 11 7 2 61.42 4.61 -11 -7 -2 57.69 4.48 11 7 3 0.36 1.44 -11 -7 -3 34.56 2.07 11 7 4 2.14 1.81 -11 -7 -4 3.69 1.23 -11 -7 -4 2.18 1.78 11 7 5 13.11 2.32 -11 -7 -5 14.24 2.53 11 7 6 8.88 2.32 -11 -7 -6 7.79 2.20 11 7 7 8.85 2.53 -11 -7 -7 10.54 2.71 11 7 8 6.97 2.35 -11 -7 -8 3.61 2.06 11 7 9 4.28 2.89 -11 -7 -9 2.16 1.89 11 8 -5 9.27 2.75 -11 -8 5 10.34 2.66 11 8 -4 12.62 2.96 -11 -8 4 16.84 2.92 11 8 -3 1.99 1.83 -11 -8 3 1.82 1.77 11 8 -2 20.38 3.08 -11 -8 2 13.67 3.39 11 8 -1 1.95 1.31 -11 -8 1 -1.83 1.33 11 8 0 1.09 1.36 -11 -8 0 -1.07 1.23 11 8 1 17.89 2.52 -11 -8 -1 12.66 2.19 11 8 2 0.30 1.56 -11 -8 -2 2.11 1.53 11 8 3 -0.36 0.95 -11 -8 -3 0.88 1.28 -11 -8 -4 5.17 1.37 -11 -8 -4 3.53 2.59 11 8 5 10.46 2.08 -11 -8 -5 6.66 2.31 11 8 6 2.32 1.91 -11 -8 -6 1.40 1.75 11 8 7 26.26 3.04 -11 -8 -7 15.04 3.64 11 8 8 1.50 1.76 -11 -8 -8 0.66 1.57 11 8 9 4.83 2.75 -11 -8 -9 3.47 2.06 11 9 -4 -0.97 1.69 -11 -9 4 -0.08 1.61 11 9 -3 31.76 3.59 -11 -9 3 22.32 3.64 11 9 -2 12.91 2.81 -11 -9 2 13.14 2.44 11 9 -1 0.22 1.46 -11 -9 1 -1.30 1.70 11 9 0 4.51 2.23 -11 -9 0 10.84 2.03 11 9 1 14.68 2.81 -11 -9 -1 15.17 2.47 11 9 2 39.10 4.04 -11 -9 -2 40.14 3.95 11 9 3 20.81 2.71 -11 -9 -3 13.26 2.10 -11 -9 -4 9.54 2.15 -11 -9 -4 13.39 2.58 -11 -9 -5 24.23 3.34 11 9 6 20.54 3.19 -11 -9 -6 23.12 3.32 11 9 7 3.11 1.75 -11 -9 -7 0.69 1.66 11 9 8 10.95 2.73 -11 -9 -8 8.61 2.59 11 9 9 2.34 2.36 -11 -9 -9 4.21 2.26 11 10 -3 52.93 5.30 -11 -10 3 58.62 5.42 11 10 -2 17.13 3.12 -11 -10 2 17.17 2.91 11 10 -1 -0.42 1.56 -11 -10 1 0.45 1.42 11 10 0 7.05 2.08 -11 -10 0 6.91 2.02 11 10 1 1.31 1.47 -11 -10 -1 -0.78 1.18 11 10 2 1.25 1.65 -11 -10 -2 0.39 1.25 11 10 3 55.65 5.84 -11 -10 -3 51.14 3.88 -11 -10 -4 18.27 2.97 -11 -10 -5 133.91 10.26 -11 -10 -6 6.47 2.37 -11 -10 -7 1.71 1.90 11 10 8 6.67 2.19 -11 -10 -8 4.68 2.41 11 11 -1 1.79 1.73 -11 -11 1 1.59 1.78 11 11 0 1.52 1.71 -11 -11 0 1.12 1.66 11 11 1 0.57 1.79 -11 -11 -1 4.04 1.99 11 11 2 43.25 4.54 -11 -11 -2 43.83 4.00 11 11 3 0.22 1.71 -11 -11 -3 1.08 1.30 11 11 4 5.31 2.27 -11 -11 -5 113.23 8.34 -11 -11 -6 36.16 4.53 -11 -11 -7 3.47 2.20 11 12 2 1.26 1.56 -11 -12 -2 -1.41 1.61 11 12 3 2.37 2.02 11 12 4 0.73 1.81 12 1 -2 0.02 0.99 12 1 -1 19.26 3.02 12 1 0 10.02 2.42 12 1 1 0.59 1.56 -12 -1 -1 0.54 1.54 12 1 2 42.58 4.08 -12 -1 -2 42.34 4.38 -12 -2 3 19.96 3.44 -12 -2 2 23.38 3.66 -12 -2 1 16.62 3.12 -12 -2 0 -0.80 1.80 12 2 1 -0.20 1.41 -12 -2 -1 1.21 1.35 12 2 2 2.88 1.57 -12 -2 -2 0.29 1.65 12 2 3 8.49 2.06 -12 -2 -3 9.30 2.91 -12 -2 -4 20.17 3.19 12 3 -4 -0.02 1.89 -12 -3 4 -1.78 1.91 12 3 -3 11.52 2.73 -12 -3 3 12.04 3.52 12 3 -2 57.27 4.36 -12 -3 2 59.20 5.10 12 3 -1 14.30 2.29 -12 -3 1 14.43 2.81 12 3 0 1.48 1.91 -12 -3 0 10.33 2.57 12 3 1 2.91 1.47 -12 -3 -1 5.28 1.98 12 3 2 4.79 1.56 12 3 2 5.11 1.70 -12 -3 -2 2.90 1.77 12 3 3 27.96 3.24 12 3 3 30.85 2.95 12 3 3 21.75 3.18 12 3 4 -1.61 1.48 12 3 4 0.70 1.16 12 3 5 49.60 5.46 12 4 -4 3.12 2.13 -12 -4 4 0.88 1.91 12 4 -3 26.05 3.14 -12 -4 3 31.48 3.79 12 4 -2 6.35 1.96 -12 -4 2 8.05 2.78 12 4 -1 5.91 1.80 -12 -4 1 2.61 2.12 12 4 0 1.41 1.72 -12 -4 0 0.54 1.66 12 4 1 8.12 1.85 -12 -4 -1 9.40 2.23 12 4 2 15.77 2.24 -12 -4 -2 11.58 3.15 12 4 3 24.90 3.03 12 4 3 27.32 3.52 -12 -4 -3 36.22 3.25 12 4 4 6.03 2.15 12 4 4 2.43 1.12 12 4 5 3.67 1.80 -12 -4 -5 1.47 2.01 12 4 6 46.05 4.44 -12 -4 -6 38.36 3.90 12 5 -4 1.13 1.86 -12 -5 4 2.12 1.97 12 5 -3 48.38 4.26 -12 -5 3 43.06 4.53 12 5 -2 36.25 3.68 -12 -5 2 31.62 3.80 12 5 -1 -0.56 1.24 -12 -5 1 0.55 1.49 12 5 0 11.08 2.26 -12 -5 0 13.31 2.52 12 5 1 6.90 1.83 -12 -5 -1 3.08 1.96 12 5 2 4.46 1.61 -12 -5 -2 2.57 1.67 12 5 3 46.93 3.90 -12 -5 -3 41.59 3.73 12 5 4 5.58 1.80 -12 -5 -4 2.49 1.68 12 5 5 20.51 3.07 -12 -5 -5 22.90 3.10 12 5 6 2.65 1.93 -12 -5 -6 6.09 2.28 12 6 -4 15.14 2.98 -12 -6 4 8.93 2.75 12 6 -3 -0.41 1.64 -12 -6 3 -0.06 1.55 12 6 -2 0.17 1.64 -12 -6 2 1.87 1.71 12 6 -1 5.14 1.71 -12 -6 1 -0.13 1.85 12 6 0 2.65 1.66 -12 -6 0 3.34 1.76 12 6 1 10.42 2.17 -12 -6 -1 7.34 2.55 12 6 2 2.60 1.60 -12 -6 -2 2.52 1.63 12 6 3 4.33 1.84 -12 -6 -3 4.66 2.11 -12 -6 -4 8.53 2.27 12 6 5 0.27 1.48 -12 -6 -5 1.11 1.61 12 6 6 8.28 2.37 -12 -6 -6 7.63 2.28 12 6 7 7.39 2.92 -12 -6 -7 6.21 2.15 12 7 -3 40.98 4.31 -12 -7 3 33.08 4.27 12 7 -2 8.11 2.31 -12 -7 2 4.81 2.32 12 7 -1 -0.47 1.51 -12 -7 1 0.04 1.79 12 7 0 13.47 2.49 -12 -7 0 12.96 2.49 12 7 1 39.51 3.71 -12 -7 -1 31.63 4.12 12 7 2 0.24 1.46 -12 -7 -2 0.53 1.30 12 7 3 4.76 2.02 -12 -7 -3 5.13 2.01 -12 -7 -4 0.41 1.58 -12 -7 -5 1.17 1.73 12 7 6 3.35 2.44 -12 -7 -6 6.20 2.02 12 7 7 9.24 2.35 -12 -7 -7 5.43 2.42 12 8 -3 3.03 2.07 -12 -8 3 0.43 1.93 12 8 -2 0.23 1.56 -12 -8 2 -0.12 1.47 12 8 -1 9.34 2.55 -12 -8 1 9.85 2.46 12 8 0 -1.41 1.61 -12 -8 0 -0.01 1.50 12 8 1 0.73 1.67 -12 -8 -1 1.94 1.57 12 8 2 15.03 2.57 -12 -8 -2 9.76 2.60 12 8 3 9.21 2.35 -12 -8 -3 6.74 2.26 12 8 4 -0.00 0.96 -12 -8 -5 2.83 2.06 -12 -8 -6 6.01 2.34 12 9 -1 70.39 5.88 -12 -9 1 62.98 5.46 12 9 0 8.32 2.43 -12 -9 0 10.56 2.24 12 9 1 0.94 1.66 -12 -9 -1 -3.08 1.87 12 9 2 11.64 2.47 -12 -9 -2 9.08 2.18 12 9 3 25.01 3.68 -12 -9 -3 27.71 3.57 12 9 4 15.25 2.15 -12 -9 -5 9.43 2.60 -12 -9 -6 -0.32 1.69 12 10 1 16.73 3.50 -12 -10 -1 25.06 3.77 12 10 2 34.70 4.11 -12 -10 -2 30.51 3.98 12 10 3 0.13 1.60 12 10 4 6.52 2.33 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 87924 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 O6 O 0.51143(14) 0.16326(14) 0.60018(10) 0.0217(3) Uani 1 1 d . . O2 O 0.86791(14) 0.01705(14) 1.30501(10) 0.0228(3) Uani 1 1 d . . O4 O 0.79544(14) 0.05778(13) 0.90931(10) 0.0201(3) Uani 1 1 d . . O5 O 0.46529(12) 0.15248(12) 1.06272(9) 0.0155(3) Uani 1 1 d . . O3 O 0.90792(13) 0.01255(13) 1.10428(10) 0.0202(3) Uani 1 1 d . . O1 O 0.38235(14) 0.14333(13) 1.42537(9) 0.0203(3) Uani 1 1 d . . O7 O 0.21239(14) 0.26385(13) 0.60970(10) 0.0208(3) Uani 1 1 d . . N2 N -0.09696(17) 0.77468(17) 0.61763(13) 0.0256(4) Uani 1 1 d . . N1 N 0.92144(17) 0.36095(16) 0.64784(13) 0.0232(4) Uani 1 1 d . . C10 C 0.46706(18) 0.16466(16) 0.88119(13) 0.0139(3) Uani 1 1 d . . C6 C 0.67201(18) 0.08304(17) 1.17916(13) 0.0149(3) Uani 1 1 d . . C7 C 0.76941(18) 0.05632(17) 1.09337(13) 0.0155(3) Uani 1 1 d . . C14 C 0.22701(19) 0.25178(17) 0.79688(14) 0.0171(4) Uani 1 1 d . . H14 H 0.1230 0.2878 0.8018 0.021 Uiso 1 1 calc R U C11 C 0.53097(18) 0.14629(17) 0.78317(13) 0.0151(3) Uani 1 1 d . . H11 H 0.6350 0.1096 0.7782 0.018 Uiso 1 1 calc R U C8 C 0.70398(18) 0.08199(16) 0.99152(13) 0.0146(3) Uani 1 1 d . . C9 C 0.55445(18) 0.13029(16) 0.97741(13) 0.0138(3) Uani 1 1 d . . C28 C 0.2422(4) 0.6370(3) 0.9623(3) 0.0722(11) Uani 1 1 d . . H28A H 0.3062 0.6620 1.0000 0.087 Uiso 1 1 calc R U H28B H 0.2465 0.6704 0.8856 0.087 Uiso 1 1 calc R U C3 C 0.47243(19) 0.12662(17) 1.34262(13) 0.0164(4) Uani 1 1 d . . C15 C 0.31341(18) 0.21784(17) 0.88569(13) 0.0159(4) Uani 1 1 d . . H15 H 0.2680 0.2307 0.9511 0.019 Uiso 1 1 calc R U C5 C 0.72220(18) 0.06103(17) 1.28397(13) 0.0165(4) Uani 1 1 d . . C2 C 0.41893(18) 0.15203(17) 1.24064(13) 0.0168(4) Uani 1 1 d . . H2 H 0.3164 0.1840 1.2260 0.020 Uiso 1 1 calc R U C13 C 0.29072(19) 0.23372(17) 0.69990(13) 0.0158(4) Uani 1 1 d . . C24 C 0.1355(2) 0.7643(2) 0.54549(16) 0.0276(4) Uani 1 1 d . . H24 H 0.1890 0.8039 0.4965 0.033 Uiso 1 1 calc R U C19 C 0.7036(2) 0.36195(19) 0.74194(17) 0.0255(4) Uani 1 1 d . . H19 H 0.6584 0.3173 0.7941 0.031 Uiso 1 1 calc R U C18 C 0.6222(2) 0.48502(19) 0.68668(15) 0.0210(4) Uani 1 1 d . . C16 C 0.8424(2) 0.4795(2) 0.59447(15) 0.0258(4) Uani 1 1 d . . H16 H 0.8900 0.5217 0.5423 0.031 Uiso 1 1 calc R U O8 O 0.0714(2) 0.5806(2) 1.07599(16) 0.0619(6) Uani 1 1 d . . C25 C -0.0156(2) 0.8235(2) 0.54958(15) 0.0264(4) Uani 1 1 d . . H25 H -0.0638 0.9030 0.5015 0.032 Uiso 1 1 calc R U C12 C 0.44436(19) 0.18089(17) 0.69429(13) 0.0156(4) Uani 1 1 d . . C21 C 0.4599(2) 0.5530(2) 0.70361(16) 0.0255(4) Uani 1 1 d . . H21A H 0.4416 0.6367 0.7205 0.031 Uiso 1 1 calc R U H21B H 0.4279 0.5006 0.7640 0.031 Uiso 1 1 calc R U C4 C 0.62345(19) 0.08341(18) 1.36419(14) 0.0183(4) Uani 1 1 d . . H4 H 0.6574 0.0696 1.4340 0.022 Uiso 1 1 calc R U C1 C 0.52050(18) 0.12908(16) 1.16121(13) 0.0145(3) Uani 1 1 d . . C20 C 0.8513(2) 0.3042(2) 0.72098(17) 0.0274(4) Uani 1 1 d . . H20 H 0.9055 0.2200 0.7604 0.033 Uiso 1 1 calc R U C23 C 0.2086(2) 0.6472(2) 0.61279(16) 0.0249(4) Uani 1 1 d . . C17 C 0.6946(2) 0.5442(2) 0.61109(15) 0.0252(4) Uani 1 1 d . . H17 H 0.6431 0.6285 0.5709 0.030 Uiso 1 1 calc R U C31 C 0.1918(3) 0.4644(3) 1.0637(3) 0.0607(9) Uani 1 1 d . . H31A H 0.2457 0.4196 1.1317 0.073 Uiso 1 1 calc R U H31B H 0.1535 0.4062 1.0420 0.073 Uiso 1 1 calc R U C29 C 0.0880(4) 0.6850(3) 0.9999(2) 0.0539(7) Uani 1 1 d . . H29A H 0.0693 0.7589 1.0324 0.065 Uiso 1 1 calc R U H29B H 0.0176 0.7131 0.9402 0.065 Uiso 1 1 calc R U C27 C 0.1242(2) 0.5970(2) 0.68416(19) 0.0364(5) Uani 1 1 d . . H27 H 0.1694 0.5176 0.7331 0.044 Uiso 1 1 calc R U C26 C -0.0260(2) 0.6629(2) 0.68382(18) 0.0361(5) Uani 1 1 d . . H26 H -0.0819 0.6268 0.7335 0.043 Uiso 1 1 calc R U C22 C 0.3713(2) 0.5746(2) 0.60497(18) 0.0354(5) Uani 1 1 d . . H22A H 0.4086 0.6224 0.5444 0.043 Uiso 1 1 calc R U H22B H 0.3879 0.4900 0.5904 0.043 Uiso 1 1 calc R U C32 C 0.2865(5) 0.4942(3) 0.9878(4) 0.112(2) Uani 1 1 d . . H32A H 0.2799 0.4646 0.9237 0.134 Uiso 1 1 calc R U H32B H 0.3892 0.4511 1.0150 0.134 Uiso 1 1 calc R U H1O H 0.287(3) 0.170(3) 1.405(2) 0.055(8) Uiso 1 1 d . . H5O H 0.447(3) 0.165(2) 0.559(2) 0.041(7) Uiso 1 1 d . . H4O H 0.881(3) 0.032(3) 0.934(2) 0.050(8) Uiso 1 1 d . . H6O H 0.117(3) 0.294(3) 0.623(2) 0.046(8) Uiso 1 1 d . . H2O H 0.910(3) 0.015(3) 1.244(3) 0.063(9) Uiso 1 1 d . . 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 O6 0.0158(6) 0.0376(8) 0.0106(6) -0.0076(5) 0.0020(5) -0.0082(6) O2 0.0103(6) 0.0401(8) 0.0128(6) -0.0057(6) -0.0008(5) -0.0040(6) O4 0.0101(6) 0.0356(8) 0.0110(6) -0.0063(5) 0.0015(5) -0.0046(6) O5 0.0109(6) 0.0241(7) 0.0091(6) -0.0047(5) 0.0008(4) -0.0038(5) O3 0.0103(6) 0.0320(7) 0.0141(6) -0.0048(5) 0.0012(5) -0.0042(5) O1 0.0113(6) 0.0344(8) 0.0108(6) -0.0063(5) 0.0022(5) -0.0037(6) O7 0.0119(6) 0.0338(8) 0.0120(6) -0.0048(5) -0.0022(5) -0.0036(6) N2 0.0149(7) 0.0376(10) 0.0206(8) -0.0082(7) 0.0007(6) -0.0053(7) N1 0.0155(7) 0.0315(9) 0.0215(8) -0.0097(7) -0.0003(6) -0.0055(7) C10 0.0145(8) 0.0142(8) 0.0122(8) -0.0029(6) 0.0010(6) -0.0050(7) C6 0.0129(8) 0.0175(9) 0.0120(8) -0.0026(6) 0.0010(6) -0.0039(7) C7 0.0121(8) 0.0167(8) 0.0155(8) -0.0024(7) 0.0011(6) -0.0041(7) C14 0.0106(8) 0.0220(9) 0.0158(8) -0.0052(7) 0.0016(6) -0.0028(7) C11 0.0124(8) 0.0195(9) 0.0127(8) -0.0038(7) 0.0019(6) -0.0057(7) C8 0.0132(8) 0.0173(9) 0.0114(8) -0.0028(6) 0.0028(6) -0.0047(7) C9 0.0137(8) 0.0168(8) 0.0107(8) -0.0037(6) 0.0032(6) -0.0058(7) C28 0.101(3) 0.0576(19) 0.086(2) -0.0430(17) 0.064(2) -0.056(2) C3 0.0144(8) 0.0214(9) 0.0119(8) -0.0054(7) 0.0035(6) -0.0050(7) C15 0.0148(8) 0.0195(9) 0.0126(8) -0.0053(7) 0.0037(6) -0.0052(7) C5 0.0114(8) 0.0207(9) 0.0145(8) -0.0033(7) 0.0001(6) -0.0035(7) C2 0.0100(8) 0.0225(9) 0.0148(8) -0.0049(7) 0.0009(6) -0.0027(7) C13 0.0141(8) 0.0182(9) 0.0125(8) -0.0027(7) -0.0018(6) -0.0036(7) C24 0.0218(10) 0.0421(13) 0.0203(10) -0.0074(9) 0.0028(8) -0.0137(9) C19 0.0197(9) 0.0253(10) 0.0318(11) -0.0040(8) 0.0031(8) -0.0106(8) C18 0.0148(8) 0.0267(10) 0.0218(9) -0.0090(8) 0.0008(7) -0.0061(8) C16 0.0174(9) 0.0343(11) 0.0214(9) -0.0030(8) 0.0041(7) -0.0079(8) O8 0.0713(14) 0.0642(14) 0.0583(13) -0.0242(10) 0.0352(11) -0.0344(12) C25 0.0204(9) 0.0335(11) 0.0208(9) -0.0037(8) -0.0028(7) -0.0061(9) C12 0.0152(8) 0.0187(9) 0.0118(8) -0.0036(7) 0.0028(6) -0.0057(7) C21 0.0144(9) 0.0328(11) 0.0258(10) -0.0089(8) 0.0026(7) -0.0046(8) C4 0.0160(8) 0.0260(10) 0.0108(8) -0.0043(7) -0.0009(6) -0.0055(7) C1 0.0149(8) 0.0172(9) 0.0101(8) -0.0022(6) -0.0010(6) -0.0051(7) C20 0.0207(9) 0.0228(10) 0.0335(11) -0.0038(8) -0.0016(8) -0.0040(8) C23 0.0145(9) 0.0347(11) 0.0240(10) -0.0132(8) -0.0010(7) -0.0039(8) C17 0.0195(9) 0.0260(10) 0.0216(9) -0.0001(8) 0.0011(7) -0.0029(8) C31 0.0468(16) 0.0524(18) 0.0654(19) 0.0105(14) 0.0168(14) -0.0163(14) C29 0.072(2) 0.0493(16) 0.0474(16) -0.0141(13) 0.0171(14) -0.0313(15) C27 0.0240(11) 0.0312(12) 0.0443(14) 0.0051(10) -0.0026(9) -0.0076(9) C26 0.0217(10) 0.0437(14) 0.0361(12) 0.0036(10) 0.0029(9) -0.0127(10) C22 0.0149(9) 0.0527(15) 0.0334(12) -0.0198(11) -0.0005(8) -0.0014(10) C32 0.123(3) 0.060(2) 0.182(5) -0.071(3) 0.117(4) -0.061(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C12 O6 H5O 107.2(18) C5 O2 H2O 105(2) C8 O4 H4O 106.0(19) C1 O5 C9 122.16(13) C3 O1 H1O 111.2(18) C13 O7 H6O 109.7(17) C25 N2 C26 116.87(17) C16 N1 C20 116.85(16) C15 C10 C11 118.07(15) C15 C10 C9 119.26(15) C11 C10 C9 122.67(15) C1 C6 C5 117.68(15) C1 C6 C7 119.32(15) C5 C6 C7 122.96(15) O3 C7 C6 122.70(16) O3 C7 C8 120.08(15) C6 C7 C8 117.22(15) C15 C14 C13 120.64(16) C15 C14 H14 119.7 C13 C14 H14 119.7 C12 C11 C10 120.73(16) C12 C11 H11 119.6 C10 C11 H11 119.6 O4 C8 C9 121.02(15) O4 C8 C7 117.72(15) C9 C8 C7 121.25(15) C8 C9 O5 119.39(15) C8 C9 C10 129.68(15) O5 C9 C10 110.93(14) C29 C28 C32 103.3(2) C29 C28 H28A 111.1 C32 C28 H28A 111.1 C29 C28 H28B 111.1 C32 C28 H28B 111.1 H28A C28 H28B 109.1 O1 C3 C2 121.92(15) O1 C3 C4 116.62(15) C2 C3 C4 121.45(15) C14 C15 C10 121.12(15) C14 C15 H15 119.4 C10 C15 H15 119.4 O2 C5 C4 119.87(16) O2 C5 C6 119.76(15) C4 C5 C6 120.37(16) C1 C2 C3 117.61(15) C1 C2 H2 121.2 C3 C2 H2 121.2 O7 C13 C14 123.73(15) O7 C13 C12 117.49(15) C14 C13 C12 118.79(15) C25 C24 C23 119.85(19) C25 C24 H24 120.1 C23 C24 H24 120.1 C20 C19 C18 119.73(18) C20 C19 H19 120.1 C18 C19 H19 120.1 C19 C18 C17 117.18(17) C19 C18 C21 122.65(17) C17 C18 C21 120.14(18) N1 C16 C17 123.47(18) N1 C16 H16 118.3 C17 C16 H16 118.3 C29 O8 C31 107.6(2) N2 C25 C24 123.21(19) N2 C25 H25 118.4 C24 C25 H25 118.4 O6 C12 C11 118.71(15) O6 C12 C13 120.64(15) C11 C12 C13 120.65(15) C18 C21 C22 110.47(16) C18 C21 H21A 109.6 C22 C21 H21A 109.6 C18 C21 H21B 109.6 C22 C21 H21B 109.6 H21A C21 H21B 108.1 C5 C4 C3 119.81(16) C5 C4 H4 120.1 C3 C4 H4 120.1 O5 C1 C2 116.34(15) O5 C1 C6 120.62(15) C2 C1 C6 123.04(15) N1 C20 C19 123.22(19) N1 C20 H20 118.4 C19 C20 H20 118.4 C24 C23 C27 116.91(18) C24 C23 C22 121.48(19) C27 C23 C22 121.5(2) C16 C17 C18 119.54(18) C16 C17 H17 120.2 C18 C17 H17 120.2 C32 C31 O8 109.6(3) C32 C31 H31A 109.7 O8 C31 H31A 109.7 C32 C31 H31B 109.7 O8 C31 H31B 109.7 H31A C31 H31B 108.2 O8 C29 C28 106.9(2) O8 C29 H29A 110.3 C28 C29 H29A 110.3 O8 C29 H29B 110.3 C28 C29 H29B 110.3 H29A C29 H29B 108.6 C26 C27 C23 119.6(2) C26 C27 H27 120.2 C23 C27 H27 120.2 N2 C26 C27 123.6(2) N2 C26 H26 118.2 C27 C26 H26 118.2 C23 C22 C21 114.23(17) C23 C22 H22A 108.7 C21 C22 H22A 108.7 C23 C22 H22B 108.7 C21 C22 H22B 108.7 H22A C22 H22B 107.6 C31 C32 C28 107.9(3) C31 C32 H32A 110.1 C28 C32 H32A 110.1 C31 C32 H32B 110.1 C28 C32 H32B 110.1 H32A C32 H32B 108.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O6 C12 1.370(2) O6 H5O 0.86(3) O2 C5 1.352(2) O2 H2O 0.87(3) O4 C8 1.358(2) O4 H4O 0.84(3) O5 C1 1.359(2) O5 C9 1.3753(19) O3 C7 1.266(2) O1 C3 1.347(2) O1 H1O 0.90(3) O7 C13 1.355(2) O7 H6O 0.89(3) N2 C25 1.331(3) N2 C26 1.332(3) N1 C16 1.334(3) N1 C20 1.338(3) C10 C15 1.400(2) C10 C11 1.407(2) C10 C9 1.462(2) C6 C1 1.396(2) C6 C5 1.421(2) C6 C7 1.429(2) C7 C8 1.436(2) C14 C15 1.377(2) C14 C13 1.394(2) C14 H14 0.9500 C11 C12 1.378(2) C11 H11 0.9500 C8 C9 1.370(2) C28 C29 1.492(4) C28 C32 1.497(4) C28 H28A 0.9900 C28 H28B 0.9900 C3 C2 1.391(2) C3 C4 1.403(2) C15 H15 0.9500 C5 C4 1.375(2) C2 C1 1.385(2) C2 H2 0.9500 C13 C12 1.401(2) C24 C25 1.381(3) C24 C23 1.381(3) C24 H24 0.9500 C19 C20 1.384(3) C19 C18 1.383(3) C19 H19 0.9500 C18 C17 1.385(3) C18 C21 1.511(2) C16 C17 1.384(3) C16 H16 0.9500 O8 C29 1.431(3) O8 C31 1.441(4) C25 H25 0.9500 C21 C22 1.526(3) C21 H21A 0.9900 C21 H21B 0.9900 C4 H4 0.9500 C20 H20 0.9500 C23 C27 1.384(3) C23 C22 1.504(3) C17 H17 0.9500 C31 C32 1.389(4) C31 H31A 0.9900 C31 H31B 0.9900 C29 H29A 0.9900 C29 H29B 0.9900 C27 C26 1.378(3) C27 H27 0.9500 C26 H26 0.9500 C22 H22A 0.9900 C22 H22B 0.9900 C32 H32A 0.9900 C32 H32B 0.9900