#------------------------------------------------------------------------------ #$Date: 2017-12-23 02:05:50 +0200 (Sat, 23 Dec 2017) $ #$Revision: 204487 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548535.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_1548535 loop_ _publ_author_name 'Zhou, Junfei' 'Liu, Tingting' 'Zhang, Hanqi' 'Zheng, Guijuan' 'Qiu, Yue' 'Deng, Mengyi' 'Zhang, Chun' 'Yao, Guangmin' _publ_section_title ; Anti-inflammatory Grayanane Diterpenoids from the Leaves of Rhododendron molle ; _journal_name_full 'Journal of Natural Products' _journal_paper_doi 10.1021/acs.jnatprod.7b00799 _journal_year 2017 _chemical_absolute_configuration ad _chemical_formula_moiety 'C20 H30 O5' _chemical_formula_sum 'C20 H30 O5' _chemical_formula_weight 350.44 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014 _cell_angle_alpha 90 _cell_angle_beta 95.0830(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.9231(3) _cell_length_b 10.9643(4) _cell_length_c 21.6231(7) _cell_measurement_reflns_used 9908 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 68.27 _cell_measurement_theta_min 4.53 _cell_volume 1871.04(12) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans''sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_unetI/netI 0.0355 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 20899 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.275 _diffrn_reflns_theta_min 4.525 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.714 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.244 _exptl_crystal_description block _exptl_crystal_F_000 760 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.150 _refine_diff_density_min -0.161 _refine_diff_density_rms 0.033 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack -0.01(16) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 466 _refine_ls_number_reflns 6789 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.0425 _refine_ls_R_factor_gt 0.0336 _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^)+(0.0546P)^2^+0.0217P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0866 _refine_ls_wR_factor_ref 0.0919 _reflns_Friedel_coverage 0.893 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 5694 _reflns_number_total 6789 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file np7b00799_si_003.cif _cod_data_source_block a _cod_database_code 1548535 _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. ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL 170216HKD_1_87_2_0m_a.res i New: P21 CELL 1.54178 7.9231 10.9643 21.6231 90.000 95.083 90.000 ZERR 2 0.0003 0.0004 0.0007 0.000 0.001 0.000 LATT -1 SYMM - X , 0.50000 + Y , - Z SFAC C H N O UNIT 74 0 2 24 L.S. 12 ACTA BOND $H FMAP 2 PLAN 5 TWIN CONF WGHT 0.054600 0.021700 BASF -0.00907 FVAR 0.91109 C1 1 0.098548 0.513502 -0.001012 11.00000 0.02783 0.03384 = 0.04224 0.00118 0.00098 0.00173 AFIX 13 H1 2 0.157790 0.592055 0.000974 11.00000 -1.20000 AFIX 0 C2 1 -0.069130 0.536532 -0.038311 11.00000 0.03462 0.04613 = 0.04815 -0.00110 -0.00185 0.00703 AFIX 13 H2 2 -0.142493 0.602976 -0.026480 11.00000 -1.20000 AFIX 0 C3 1 -0.050523 0.513287 -0.103215 11.00000 0.04675 0.05513 = 0.04546 0.00231 -0.00629 0.01269 AFIX 13 H3 2 -0.112050 0.564318 -0.134881 11.00000 -1.20000 AFIX 0 C4 1 0.128612 0.473487 -0.112094 11.00000 0.04765 0.04730 = 0.04176 0.00150 0.00325 0.00599 C5 1 0.196841 0.431438 -0.044319 11.00000 0.03102 0.03023 = 0.04260 -0.00018 0.00306 0.00062 C6 1 0.387881 0.446543 -0.029237 11.00000 0.02941 0.03507 = 0.04776 -0.00518 0.00832 -0.00228 AFIX 13 H6 2 0.416407 0.533404 -0.030716 11.00000 -1.20000 AFIX 0 C7 1 0.453938 0.395466 0.033635 11.00000 0.02395 0.03785 = 0.05543 -0.00363 0.00126 0.00049 AFIX 23 H7A 2 0.576071 0.388731 0.033896 11.00000 -1.20000 H7B 2 0.410140 0.313182 0.036214 11.00000 -1.20000 AFIX 0 C8 1 0.416924 0.461588 0.092944 11.00000 0.02585 0.04055 = 0.04546 0.00816 0.00136 -0.00075 C9 1 0.233370 0.441354 0.111500 11.00000 0.02783 0.04490 = 0.04885 0.01266 0.00386 -0.00188 AFIX 13 H9 2 0.223188 0.352793 0.116040 11.00000 -1.20000 AFIX 0 C10 1 0.074507 0.479091 0.067121 11.00000 0.02475 0.03828 = 0.04436 0.00061 0.00338 0.00161 C11 1 0.218400 0.492357 0.177123 11.00000 0.03667 0.09216 = 0.04118 0.01362 0.00610 -0.00249 AFIX 23 H11A 2 0.099705 0.495172 0.184829 11.00000 -1.20000 H11B 2 0.275421 0.437381 0.207297 11.00000 -1.20000 AFIX 0 C12 1 0.294465 0.619931 0.186461 11.00000 0.05132 0.09521 = 0.03960 -0.01530 0.00578 -0.00062 AFIX 23 H12A 2 0.299684 0.641355 0.230113 11.00000 -1.20000 H12B 2 0.222071 0.678751 0.163503 11.00000 -1.20000 AFIX 0 C13 1 0.473725 0.625819 0.164247 11.00000 0.04417 0.06522 = 0.04485 -0.00833 -0.00126 -0.00702 AFIX 13 H13 2 0.528733 0.704364 0.174082 11.00000 -1.20000 AFIX 0 C14 1 0.460773 0.598861 0.094769 11.00000 0.03183 0.03904 = 0.04237 0.00044 0.00373 -0.00212 AFIX 13 H14 2 0.371707 0.647553 0.072186 11.00000 -1.20000 AFIX 0 C15 1 0.542293 0.413234 0.147260 11.00000 0.03243 0.06009 = 0.05649 0.01800 -0.00081 0.00117 AFIX 23 H15A 2 0.491265 0.347079 0.168847 11.00000 -1.20000 H15B 2 0.645813 0.383813 0.131587 11.00000 -1.20000 AFIX 0 C16 1 0.578930 0.520265 0.190202 11.00000 0.04592 0.08136 = 0.05169 0.01147 -0.00684 -0.00864 C17 1 0.686149 0.522908 0.240518 11.00000 0.10909 0.11255 = 0.08805 0.01563 -0.05431 -0.01260 AFIX 93 H17A 2 0.748435 0.453679 0.252580 11.00000 -1.20000 H17B 2 0.699402 0.593997 0.263905 11.00000 -1.20000 AFIX 0 C18 1 0.130423 0.373861 -0.161793 11.00000 0.06431 0.06393 = 0.04400 -0.00763 0.00146 0.01067 AFIX 137 H18A 2 0.068400 0.304169 -0.149320 11.00000 -1.50000 H18B 2 0.245328 0.350621 -0.166632 11.00000 -1.50000 H18C 2 0.078673 0.404418 -0.200545 11.00000 -1.50000 AFIX 0 C19 1 0.221971 0.586698 -0.133147 11.00000 0.07224 0.05200 = 0.05286 0.01117 0.01276 0.00686 AFIX 137 H19A 2 0.161622 0.619862 -0.169793 11.00000 -1.50000 H19B 2 0.334381 0.564318 -0.142109 11.00000 -1.50000 H19C 2 0.228313 0.646738 -0.100709 11.00000 -1.50000 AFIX 0 C20 1 -0.053328 0.375925 0.071539 11.00000 0.02977 0.05447 = 0.06022 0.00421 0.00914 -0.00793 AFIX 137 H20A 2 -0.072365 0.362748 0.114259 11.00000 -1.50000 H20B 2 -0.009743 0.302620 0.054613 11.00000 -1.50000 H20C 2 -0.158247 0.397548 0.048524 11.00000 -1.50000 AFIX 0 C21 1 0.899287 0.086588 0.497781 11.00000 0.02768 0.03385 = 0.04258 0.00149 0.00319 -0.00103 AFIX 13 H21 2 0.838924 0.164698 0.495777 11.00000 -1.20000 AFIX 0 C22 1 1.067080 0.110786 0.535182 11.00000 0.03487 0.04947 = 0.04821 0.00400 -0.00102 -0.00687 AFIX 13 H22 2 1.139827 0.177589 0.523342 11.00000 -1.20000 AFIX 0 C23 1 1.048565 0.087301 0.599893 11.00000 0.04406 0.05876 = 0.04521 0.00052 -0.00396 -0.01099 AFIX 13 H23 2 1.109618 0.138710 0.631506 11.00000 -1.20000 AFIX 0 C24 1 0.869417 0.047406 0.608839 11.00000 0.04182 0.05086 = 0.03999 0.00045 0.00122 -0.00477 C25 1 0.802403 0.003825 0.540966 11.00000 0.03065 0.03536 = 0.03853 0.00380 0.00192 0.00001 C26 1 0.611189 0.017752 0.526297 11.00000 0.02940 0.03703 = 0.04378 0.00608 0.00816 0.00047 AFIX 13 H26 2 0.581452 0.104399 0.527763 11.00000 -1.20000 AFIX 0 C27 1 0.545487 -0.034187 0.463334 11.00000 0.02544 0.04111 = 0.04870 0.00427 0.00238 -0.00074 AFIX 23 H27A 2 0.423482 -0.041900 0.463146 11.00000 -1.20000 H27B 2 0.590558 -0.116119 0.460825 11.00000 -1.20000 AFIX 0 C28 1 0.765141 0.012720 0.385210 11.00000 0.02855 0.04194 = 0.04420 -0.00741 0.00538 -0.00100 AFIX 13 H28 2 0.776306 -0.075884 0.381221 11.00000 -1.20000 AFIX 0 C29 1 0.923886 0.052235 0.429533 11.00000 0.02666 0.04072 = 0.04199 0.00212 0.00515 -0.00131 C30 1 0.779613 0.062456 0.318912 11.00000 0.03875 0.07573 = 0.03916 -0.00940 0.00585 -0.00240 AFIX 23 H30A 2 0.898334 0.066295 0.311320 11.00000 -1.20000 H30B 2 0.724057 0.006094 0.289100 11.00000 -1.20000 AFIX 0 C31 1 0.701105 0.188611 0.308507 11.00000 0.05045 0.07751 = 0.03976 0.01162 0.00634 0.00024 AFIX 23 H31A 2 0.694489 0.208226 0.264616 11.00000 -1.20000 H31B 2 0.772989 0.248896 0.330580 11.00000 -1.20000 AFIX 0 C32 1 0.522580 0.194353 0.331203 11.00000 0.04358 0.06353 = 0.04647 0.01272 -0.00114 0.00671 AFIX 13 H32 2 0.466796 0.272498 0.321058 11.00000 -1.20000 AFIX 0 C33 1 0.417580 0.088054 0.306336 11.00000 0.04712 0.08420 = 0.04731 -0.00076 -0.00575 -0.00199 C34 1 0.457489 -0.018722 0.349587 11.00000 0.03365 0.06112 = 0.05130 -0.01242 -0.00050 -0.00518 AFIX 23 H34A 2 0.510623 -0.084130 0.328154 11.00000 -1.20000 H34B 2 0.354938 -0.049705 0.365353 11.00000 -1.20000 AFIX 0 C35 1 0.536904 0.168950 0.400747 11.00000 0.03028 0.04199 = 0.04300 0.00282 0.00333 0.00256 AFIX 13 H35 2 0.626397 0.218282 0.422665 11.00000 -1.20000 AFIX 0 C36 1 0.581385 0.032347 0.403721 11.00000 0.02680 0.04209 = 0.03838 -0.00330 0.00173 -0.00006 C37 1 0.868498 -0.052160 0.658544 11.00000 0.06292 0.07023 = 0.04067 0.00976 0.00035 -0.00928 AFIX 137 H37A 2 0.930210 -0.121869 0.645907 11.00000 -1.50000 H37B 2 0.753745 -0.075370 0.663677 11.00000 -1.50000 H37C 2 0.920962 -0.021614 0.697187 11.00000 -1.50000 AFIX 0 C38 1 1.054198 -0.048965 0.425281 11.00000 0.03070 0.05826 = 0.06054 -0.00066 0.01097 0.00925 AFIX 137 H38A 2 1.069519 -0.064709 0.382464 11.00000 -1.50000 H38B 2 1.015031 -0.121740 0.444134 11.00000 -1.50000 H38C 2 1.160133 -0.024196 0.446566 11.00000 -1.50000 AFIX 0 C39 1 0.774316 0.159724 0.629261 11.00000 0.06537 0.05433 = 0.05178 -0.00882 0.01084 -0.00581 AFIX 137 H39A 2 0.833060 0.193276 0.666125 11.00000 -1.50000 H39B 2 0.661712 0.136728 0.637692 11.00000 -1.50000 H39C 2 0.768471 0.219681 0.596788 11.00000 -1.50000 AFIX 0 C40 1 0.307674 0.087096 0.257239 11.00000 0.12429 0.13364 = 0.08098 0.02112 -0.05382 -0.03646 AFIX 93 H40A 2 0.288300 0.157637 0.233797 11.00000 -1.20000 H40B 2 0.249149 0.015877 0.245882 11.00000 -1.20000 AFIX 0 O1 4 -0.144150 0.426911 -0.068163 11.00000 0.03542 0.06260 = 0.05565 -0.01026 -0.00542 0.00018 O2 4 0.002685 0.589663 0.090463 11.00000 0.04018 0.04903 = 0.05152 -0.00567 0.00481 0.01115 AFIX 147 H2A 2 -0.100313 0.581973 0.090243 11.00000 -1.50000 AFIX 0 O3 4 0.164781 0.304596 -0.035573 11.00000 0.03107 0.03305 = 0.05210 -0.00261 0.00210 -0.00246 AFIX 147 H3A 2 0.069506 0.287708 -0.051139 11.00000 -1.50000 AFIX 0 O4 4 0.620132 0.613496 0.069250 11.00000 0.03519 0.03910 = 0.05963 0.00296 0.00787 -0.00870 AFIX 147 H4 2 0.642137 0.686330 0.066856 11.00000 -1.50000 AFIX 0 O5 4 0.468342 0.383590 -0.076962 11.00000 0.03555 0.05629 = 0.05839 -0.01347 0.01234 -0.00086 AFIX 147 H5 2 0.570921 0.395148 -0.072192 11.00000 -1.50000 AFIX 0 O6 4 1.142911 0.001506 0.565364 11.00000 0.03479 0.06571 = 0.05405 0.01102 -0.00444 -0.00157 O7 4 0.992276 0.163686 0.405936 11.00000 0.04010 0.05228 = 0.05009 0.00662 0.00540 -0.01321 AFIX 147 H7 2 1.094643 0.155995 0.404061 11.00000 -1.50000 AFIX 0 O8 4 0.835860 -0.122880 0.532730 11.00000 0.03112 0.03586 = 0.05039 0.00487 0.00178 0.00236 AFIX 147 H8 2 0.931610 -0.138925 0.548112 11.00000 -1.50000 AFIX 0 O9 4 0.378553 0.185024 0.426785 11.00000 0.03520 0.04311 = 0.06020 -0.00053 0.00901 0.00909 AFIX 147 H9A 2 0.361498 0.257960 0.431853 11.00000 -1.50000 AFIX 0 O10 4 0.530987 -0.046173 0.573762 11.00000 0.03441 0.05861 = 0.05234 0.01473 0.01167 0.00076 AFIX 147 H10 2 0.428756 -0.032876 0.569769 11.00000 -1.50000 AFIX 0 HKLF 4 REM 170216HKD_1_87_2_0m_a.res i New: P21 REM R1 = 0.0336 for 5694 Fo > 4sig(Fo) and 0.0425 for all 6789 data REM 466 parameters refined using 1 restraints END WGHT 0.0496 0.0458 REM Highest difference peak 0.150, deepest hole -0.161, 1-sigma level 0.033 Q1 1 -0.1726 0.5646 -0.0183 11.00000 0.05 0.15 Q2 1 0.9082 0.0603 0.4659 11.00000 0.05 0.14 Q3 1 0.0922 0.4857 0.0322 11.00000 0.05 0.14 Q4 1 1.1957 0.1357 0.5158 11.00000 0.05 0.13 Q5 1 0.7083 0.0154 0.5330 11.00000 0.05 0.11 ; _shelx_res_checksum 32825 _shelx_hkl_file ; -2 0 0 4915.31 175.18 -3 0 0 4882.41 175.28 -3 0 0 4873.11 174.78 -4 0 0 75.39 11.40 -4 0 0 61.59 7.90 -4 0 0 89.59 13.70 -5 0 0 119.79 15.50 -5 0 0 110.19 6.90 -6 0 0 94.39 6.40 6 0 0 83.89 8.00 6 0 0 88.69 9.00 7 0 0 7.60 3.20 7 0 0 3.10 3.10 -7 0 0 -1.80 2.60 -8 0 0 26.90 3.20 8 0 0 23.60 3.80 9 0 0 0.10 1.20 -9 0 0 0.00 1.70 0 -1 0 0.00 0.50 0 -1 0 0.10 0.40 0 1 0 -0.20 0.50 0 1 0 0.20 0.40 0 1 0 0.10 0.60 -1 -1 0 9193.38 319.07 -1 -1 0 8834.42 319.37 -2 -1 0 661.63 26.40 -2 -1 0 683.83 25.90 -3 -1 0 825.92 33.20 -3 -1 0 821.02 32.30 -3 -1 0 811.02 32.10 -3 1 0 805.72 31.40 -4 -1 0 3022.50 107.49 -4 -1 0 2774.22 103.49 -4 -1 0 2640.04 109.29 -4 1 0 3084.19 106.49 -4 1 0 2966.30 106.89 5 -1 0 518.55 23.30 -5 -1 0 528.85 26.90 -5 -1 0 532.85 20.50 -5 1 0 536.75 26.90 5 1 0 516.55 22.70 6 -1 0 188.08 11.70 6 -1 0 200.48 10.70 -6 -1 0 197.08 9.30 6 1 0 193.08 11.00 -6 1 0 186.28 9.80 -7 -1 0 38.20 4.80 7 -1 0 39.70 6.20 7 1 0 37.20 4.30 -7 1 0 31.60 4.10 7 1 0 41.90 7.10 8 -1 0 315.37 14.20 -8 -1 0 311.67 12.60 8 1 0 319.37 14.80 8 1 0 309.47 11.80 -8 1 0 295.77 12.40 9 -1 0 5.40 1.40 -9 -1 0 7.40 2.30 -9 -1 0 4.90 1.70 -9 1 0 6.10 1.50 9 1 0 6.00 1.50 -1 -2 0 640.64 24.40 -1 -2 0 672.83 25.00 -1 -2 0 640.04 24.70 1 2 0 646.84 24.40 -1 2 0 622.14 23.50 -2 -2 0 553.94 23.30 -2 -2 0 562.04 22.40 -2 -2 0 579.84 22.80 -2 2 0 536.95 20.80 -3 -2 0 5466.45 192.58 -3 -2 0 5317.17 193.18 -3 -2 0 5298.37 193.68 -3 2 0 5332.77 190.58 -4 -2 0 325.77 17.80 -4 -2 0 336.47 13.80 -4 -2 0 371.46 22.10 -4 2 0 347.57 18.30 5 -2 0 13.00 4.40 -5 -2 0 13.90 2.60 -5 -2 0 20.80 9.60 -5 -2 0 19.70 5.70 5 2 0 23.70 6.10 -6 -2 0 615.54 23.80 7 -2 0 33.30 5.90 -7 -2 0 34.70 4.60 -7 2 0 42.10 4.80 7 2 0 29.10 4.40 7 2 0 38.20 6.90 -8 -2 0 69.99 5.20 -8 -2 0 67.09 4.10 -8 2 0 72.79 4.70 8 2 0 74.09 7.20 8 2 0 72.89 4.20 -9 -2 0 21.30 3.00 -9 -2 0 28.50 2.30 9 -2 0 30.10 2.50 9 2 0 29.00 2.80 -9 2 0 31.00 3.00 0 -3 0 -1.40 1.40 0 -3 0 -0.60 0.80 0 -3 0 1.20 1.40 0 3 0 -0.10 1.90 0 3 0 0.30 1.50 0 3 0 -0.20 1.30 1 -3 0 202.78 8.40 -1 -3 0 203.88 10.40 -1 -3 0 200.18 9.60 -1 -3 0 198.18 9.30 -1 3 0 211.08 8.30 -1 3 0 199.48 8.30 -1 3 0 192.68 8.40 1 3 0 197.68 9.30 -2 -3 0 578.74 23.40 -2 -3 0 551.54 24.40 -2 -3 0 595.04 23.50 2 3 0 546.15 22.70 -2 3 0 542.25 21.10 -3 -3 0 191.48 13.50 -3 -3 0 192.18 11.30 -3 -3 0 176.48 8.30 -3 -3 0 171.98 16.80 -3 3 0 195.18 8.30 -4 -3 0 30.10 6.20 -4 -3 0 48.20 4.00 -4 3 0 34.30 5.60 5 -3 0 28.20 4.60 -5 -3 0 26.80 3.80 5 3 0 35.60 6.30 -6 -3 0 429.46 17.10 6 -3 0 421.36 18.60 6 3 0 422.26 18.80 7 -3 0 506.45 20.50 -7 -3 0 489.45 20.50 7 3 0 476.75 21.80 7 3 0 477.05 20.10 -8 -3 0 21.90 2.50 -8 -3 0 23.40 3.60 8 -3 0 24.00 3.30 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1982.50 73.29 0 3 -9 1867.51 70.29 -1 -3 -9 522.25 23.30 1 -3 9 530.25 21.80 1 3 9 591.54 24.00 1 3 9 540.45 20.50 -1 3 -9 526.55 19.90 1 3 9 542.75 24.80 -2 -3 -9 307.37 12.80 2 -3 9 313.97 14.20 -2 -3 -9 310.17 18.80 2 3 9 260.37 18.10 -2 3 -9 308.87 11.40 2 3 9 303.87 12.70 2 3 9 275.97 16.80 3 -3 9 182.38 7.80 3 -3 9 166.28 10.30 -3 -3 -9 161.98 9.30 -3 -3 -9 174.58 12.50 3 3 9 153.48 12.70 3 3 9 157.38 15.80 -3 3 -9 175.98 6.90 3 3 9 146.29 19.30 3 3 9 159.68 9.50 3 3 9 141.59 21.20 4 -3 9 108.09 5.60 4 -3 9 96.59 9.10 -4 -3 -9 100.69 6.60 -4 -3 -9 129.09 19.70 -4 -3 -9 98.59 9.90 4 3 9 114.79 10.80 4 3 9 84.89 12.50 -4 3 -9 94.09 5.10 -5 -3 -9 40.80 5.40 5 -3 9 39.70 3.80 5 -3 9 41.00 6.10 -5 -3 -9 38.20 6.10 -5 3 -9 50.39 4.60 5 3 9 57.59 7.90 5 3 9 42.60 7.20 6 -3 9 11.50 2.40 -6 -3 -9 9.10 2.30 -6 -3 -9 15.10 4.70 6 3 9 9.90 5.30 -7 -3 -9 21.20 3.30 7 -3 9 16.00 2.10 -7 -3 -9 23.30 3.10 -7 3 -9 12.80 2.50 7 3 9 17.60 3.20 -8 -3 -9 19.00 2.80 -8 -3 -9 24.60 2.80 8 3 9 20.30 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1312.77 47.90 0 4 9 1361.46 53.09 0 4 9 1308.17 48.20 0 4 9 1372.36 52.19 1 -4 9 12.20 3.70 1 4 9 8.50 2.30 1 4 9 7.90 7.10 -1 4 -9 11.10 1.80 1 4 9 -1.40 6.80 -2 -4 -9 205.98 13.40 2 -4 9 191.18 9.20 -2 -4 -9 198.68 10.10 -2 -4 -9 217.58 13.90 -2 -4 -9 184.98 15.90 2 -4 9 197.58 9.20 2 4 9 202.68 9.50 -2 4 -9 201.38 8.00 2 4 9 181.68 13.60 2 4 9 138.79 19.90 2 4 9 197.08 17.90 3 -4 9 271.97 11.20 3 -4 9 266.67 12.80 -3 -4 -9 272.17 12.10 -3 -4 -9 292.07 18.50 3 -4 9 274.67 11.90 -3 -4 -9 276.87 14.90 -3 4 -9 257.07 10.50 3 4 9 256.47 15.10 3 4 9 243.88 19.10 -4 -4 -9 65.39 9.70 -4 -4 -9 74.19 10.70 4 -4 9 72.19 8.70 4 -4 9 73.79 5.60 -4 -4 -9 83.09 6.20 4 4 9 62.89 9.40 4 4 9 56.39 7.30 -4 4 -9 77.89 4.20 -5 -4 -9 30.00 10.60 -5 -4 -9 17.90 5.10 -5 -4 -9 29.60 3.90 5 -4 9 27.60 3.30 5 4 9 22.40 6.70 5 4 9 27.30 6.10 -5 4 -9 33.50 4.30 6 -4 9 41.20 3.50 -6 -4 -9 36.60 5.50 -6 -4 -9 40.40 3.90 6 4 9 33.80 6.60 -6 4 -9 34.60 4.50 -7 -4 -9 69.99 4.10 7 -4 9 61.09 3.60 -7 4 -9 61.09 4.80 7 4 9 63.89 5.40 -8 -4 -9 15.40 2.30 8 4 9 12.60 1.90 8 4 9 17.20 2.90 -8 4 -9 18.50 2.60 8 -5 -9 70.09 4.00 -8 -5 9 76.49 3.40 8 5 -9 77.59 3.40 -7 -5 9 24.00 2.80 7 -5 -9 30.30 3.10 -7 -5 9 27.70 2.10 7 -5 -9 29.40 4.50 7 5 -9 33.30 2.50 -6 -5 9 245.78 9.90 6 -5 -9 260.57 14.70 -6 -5 9 252.97 11.10 6 -5 -9 264.07 12.10 6 5 -9 266.17 11.20 5 -5 -9 126.19 10.90 -5 -5 9 108.89 5.30 5 -5 -9 113.89 7.60 -5 -5 9 119.89 6.90 5 5 -9 119.29 6.40 5 5 -9 112.19 6.80 4 -5 -9 170.78 14.60 -4 -5 9 170.58 7.40 -4 -5 9 186.58 9.10 4 5 -9 188.48 8.60 4 5 -9 175.88 9.30 3 -5 -9 691.13 34.60 3 -5 -9 873.41 32.10 3 -5 -9 793.72 34.10 -3 -5 9 823.62 30.00 -3 -5 9 862.21 31.20 3 5 -9 856.11 31.10 3 5 -9 854.41 30.10 3 5 -9 861.21 31.70 -2 -5 9 79.79 9.10 2 -5 -9 83.69 11.30 -2 -5 9 80.29 6.00 2 -5 -9 85.09 7.80 -2 -5 9 87.99 4.70 2 5 -9 79.69 4.40 2 5 -9 87.49 6.00 -2 5 9 79.59 4.70 -2 5 9 88.99 16.00 -1 -5 9 676.13 26.90 -1 -5 9 716.03 26.70 1 -5 -9 711.53 28.20 -1 -5 9 742.63 28.60 1 -5 -9 741.83 32.20 -1 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12.10 6.50 2 -6 10 13.30 3.80 -2 6 -10 7.90 4.30 2 6 10 10.60 5.40 -2 6 -10 11.30 1.90 2 6 10 15.30 3.50 -3 -6 -10 63.19 9.70 3 -6 10 36.10 3.70 -3 -6 -10 33.70 6.20 3 -6 10 27.50 4.90 3 -6 10 28.60 4.40 -3 -6 -10 36.50 7.20 3 6 10 24.70 10.90 3 6 10 44.00 5.90 -3 6 -10 34.70 3.10 3 6 10 34.00 6.70 4 -6 10 0.20 1.50 -4 -6 -10 -0.10 6.10 -4 -6 -10 8.40 4.20 -4 -6 -10 2.00 4.80 -4 6 -10 0.50 1.60 4 6 10 0.30 4.80 4 6 10 5.10 7.60 5 -6 10 -0.30 1.70 -5 -6 -10 -0.70 3.90 -5 -6 -10 4.90 6.60 5 6 10 7.20 6.60 -5 6 -10 -1.20 1.70 5 6 10 -2.60 4.20 6 -6 10 2.40 1.20 -6 -6 -10 3.20 2.30 -6 -6 -10 7.80 4.80 -6 6 -10 3.30 2.50 6 6 10 -2.10 3.40 -7 -6 -10 3.70 1.60 7 -6 10 4.00 1.30 7 6 10 5.00 2.20 -7 6 -10 9.70 3.10 7 -7 -10 -5.40 3.50 -7 -7 10 3.00 1.30 7 -7 -10 0.40 1.10 7 7 -10 -2.00 1.10 6 -7 -10 -1.60 1.50 6 -7 -10 -0.10 3.30 -6 -7 10 -1.10 1.30 6 7 -10 5.40 1.80 6 7 -10 0.20 1.40 5 -7 -10 2.30 4.60 -5 -7 10 2.70 2.00 5 -7 -10 0.40 2.30 5 7 -10 2.90 2.10 5 7 -10 1.00 2.30 -4 -7 10 -0.20 2.00 4 -7 -10 0.70 6.80 4 -7 -10 4.60 4.60 4 -7 -10 3.00 2.50 4 7 -10 5.30 3.00 4 7 -10 0.30 2.10 -3 -7 10 0.50 2.10 3 -7 -10 2.10 2.50 3 -7 -10 2.40 5.40 3 -7 -10 7.30 6.10 -3 7 10 -1.50 3.30 3 7 -10 1.90 1.60 3 7 -10 0.60 2.20 3 7 -10 4.90 3.90 2 -7 -10 0.20 5.90 2 -7 -10 3.50 3.40 2 -7 -10 0.80 4.90 -2 -7 10 2.30 2.20 2 7 -10 -1.00 1.60 -2 7 10 1.30 2.70 2 7 -10 -0.50 2.30 1 -7 -10 2.20 5.50 -1 -7 10 3.70 2.30 -1 -7 10 3.30 1.70 1 -7 -10 4.70 4.80 1 -7 -10 0.00 5.40 1 7 -10 4.80 2.60 -1 7 10 -3.60 9.30 1 7 -10 3.50 1.80 -1 7 10 4.70 2.70 0 -7 10 8.60 3.00 0 -7 -10 9.00 6.40 0 -7 10 7.70 3.40 0 -7 10 2.70 3.20 0 7 -10 4.60 1.80 0 7 -10 3.50 2.80 0 7 10 9.50 2.80 0 7 10 2.40 6.50 -1 -7 -10 8.80 5.50 -1 -7 -10 1.60 7.80 -1 -7 -10 -3.10 4.00 1 -7 10 -0.10 2.20 1 -7 10 0.60 2.30 1 -7 10 4.60 2.20 -1 7 -10 3.10 1.90 1 7 10 1.30 2.70 1 7 10 -0.30 5.30 2 -7 10 3.60 2.40 2 -7 10 8.50 2.40 -2 -7 -10 -0.50 5.30 2 -7 10 3.20 2.20 -2 7 -10 11.60 4.00 -2 7 -10 4.20 1.90 2 7 10 7.50 5.40 2 7 10 5.70 3.10 3 -7 10 6.40 2.00 3 -7 10 7.80 2.60 -3 -7 -10 6.70 5.70 3 7 10 9.00 11.70 3 7 10 5.40 3.50 3 7 10 7.50 5.10 -3 7 -10 3.40 1.80 4 -7 10 2.60 1.60 -4 -7 -10 0.70 5.50 -4 -7 -10 2.30 4.40 4 7 10 -3.10 7.70 -4 7 -10 0.00 1.20 4 7 10 1.70 4.40 -5 -7 -10 -3.70 2.70 -5 -7 -10 3.60 4.20 -5 7 -10 0.30 1.70 5 7 10 -1.30 2.90 5 7 10 4.10 4.60 -6 -7 -10 7.50 4.00 -6 -7 -10 2.70 1.90 6 -7 10 1.10 1.00 -6 7 -10 1.30 2.90 6 7 10 4.90 3.00 6 -8 -10 6.70 2.90 6 -8 -10 2.10 1.30 -6 -8 10 1.70 1.20 6 8 -10 0.60 1.80 5 -8 -10 15.50 2.90 -5 -8 10 7.80 1.40 5 -8 -10 11.00 3.30 5 8 -10 9.90 2.00 5 8 -10 10.00 1.50 4 -8 -10 8.90 2.90 4 -8 -10 9.10 5.90 4 -8 -10 9.10 4.60 -4 -8 10 6.50 2.10 4 8 -10 4.40 2.10 4 8 -10 6.00 3.20 3 -8 -10 11.70 4.90 3 -8 -10 12.30 5.80 -3 -8 10 11.60 2.40 -3 8 10 12.70 3.80 3 8 -10 8.00 2.30 3 8 -10 11.10 4.70 2 -8 -10 -5.40 5.10 -2 -8 10 -0.20 2.00 2 -8 -10 2.80 4.60 -2 8 10 0.60 3.50 2 8 -10 1.10 1.70 2 8 -10 0.80 2.20 1 -8 -10 21.00 5.60 1 -8 -10 18.30 5.60 -1 -8 10 31.60 3.70 1 -8 -10 19.20 5.70 -1 -8 10 30.70 3.20 1 -8 -10 24.50 5.30 -1 8 10 24.80 3.90 1 8 -10 29.00 4.20 1 8 -10 27.50 3.40 -1 8 10 13.00 9.30 0 -8 10 15.70 3.20 0 -8 -10 10.80 5.40 0 -8 10 13.90 2.90 0 -8 -10 19.50 5.40 0 -8 10 11.90 2.10 0 8 10 19.20 3.70 0 8 10 15.00 6.90 0 8 -10 14.50 2.30 0 8 -10 10.50 2.70 1 -8 10 0.50 2.40 -1 -8 -10 6.10 6.30 -1 -8 -10 5.20 3.90 1 -8 10 -0.60 2.20 -1 -8 -10 7.30 4.80 1 -8 10 3.70 1.90 1 8 10 1.00 5.70 1 8 10 -3.50 3.10 -1 8 -10 2.70 1.90 -1 8 -10 1.10 2.80 2 -8 10 9.80 3.10 2 -8 10 8.70 2.30 2 -8 10 9.20 2.50 -2 -8 -10 5.70 5.30 2 -8 10 6.80 2.10 2 8 10 18.60 5.40 2 8 10 7.60 3.50 -2 8 -10 7.10 2.00 -2 8 -10 15.50 3.80 -3 -8 -10 12.70 5.50 3 -8 10 9.40 2.80 3 -8 10 19.60 3.00 -3 8 -10 10.70 1.40 3 8 10 8.30 4.70 3 8 10 32.20 17.50 4 -8 10 1.30 1.60 -4 -8 -10 4.10 5.10 -4 -8 -10 -0.60 3.20 4 8 10 6.50 6.60 -4 8 -10 1.80 1.20 4 8 10 1.50 4.30 -5 -8 -10 9.50 2.40 5 -8 10 15.30 1.60 -5 -8 -10 8.70 3.20 5 8 10 14.00 2.50 5 8 10 17.60 4.30 -5 8 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2.70 1 9 10 2.40 2.50 1 9 10 9.60 5.70 -1 9 -10 7.20 1.40 -2 -9 -10 0.90 4.50 2 -9 10 2.50 2.00 2 -9 10 2.50 1.80 2 -9 10 2.50 2.30 2 9 10 3.00 4.60 2 9 10 2.80 2.40 -2 9 -10 4.50 1.30 -2 9 -10 2.60 3.90 -3 -9 -10 7.50 4.40 3 -9 10 7.90 2.40 -3 9 -10 8.20 1.20 3 9 10 8.40 4.40 3 9 10 7.00 2.50 4 -9 10 12.50 1.50 -4 -9 -10 9.30 3.50 -4 -9 -10 6.90 2.90 4 9 10 14.40 2.50 -4 9 -10 13.30 2.00 4 9 10 28.00 6.70 -5 -9 -10 8.60 2.60 -5 -9 -10 -0.10 4.70 5 9 10 1.90 4.10 -5 9 -10 3.40 2.30 5 9 10 2.00 2.00 -5 -10 10 10.90 1.50 5 -10 -10 15.30 2.20 5 10 -10 14.80 1.50 5 10 -10 11.40 2.20 -4 -10 10 4.80 1.10 4 -10 -10 -2.70 2.80 4 -10 -10 4.20 2.20 4 10 -10 3.00 1.10 4 10 -10 9.00 3.20 3 -10 -10 52.79 5.10 3 -10 -10 47.30 5.00 -3 -10 10 54.89 3.20 -3 10 10 46.50 4.70 3 10 -10 58.39 3.20 3 10 -10 62.59 2.80 -2 -10 10 8.70 1.70 2 -10 -10 7.70 3.20 2 -10 -10 -1.30 3.70 2 -10 -10 3.00 2.70 2 10 -10 6.20 1.50 2 10 -10 7.20 1.10 -2 10 10 4.90 3.20 1 -10 -10 4.20 4.20 -1 -10 10 3.70 2.30 1 10 -10 6.10 3.20 -1 10 10 -1.50 6.40 1 10 -10 2.50 1.20 -1 10 10 5.60 2.80 0 -10 -10 6.80 2.90 0 -10 -10 7.10 4.50 0 -10 10 9.60 1.90 0 -10 -10 9.90 3.30 0 -10 10 7.90 2.40 0 10 10 7.60 4.80 0 10 -10 9.00 1.30 0 10 -10 12.50 2.10 0 10 10 13.40 2.80 1 -10 10 14.40 3.10 -1 -10 -10 11.80 3.30 1 -10 10 14.50 1.90 -1 -10 -10 13.40 3.10 1 -10 10 10.60 1.60 1 10 10 11.20 4.10 -1 10 -10 10.50 1.30 1 10 10 13.70 2.50 -1 10 -10 19.00 2.80 2 -10 10 85.39 3.80 2 -10 10 80.99 4.00 -2 -10 -10 86.39 6.30 -2 -10 -10 76.49 6.20 2 -10 10 85.89 4.50 -2 10 -10 85.19 3.80 2 10 10 84.79 4.90 2 10 10 72.59 6.30 3 -10 10 11.40 1.50 -3 -10 -10 6.90 3.00 -3 -10 -10 7.50 2.70 3 10 10 8.40 2.60 -3 10 -10 12.30 1.50 -4 -10 -10 0.40 3.30 4 -10 10 5.00 0.90 -4 -10 -10 4.40 2.30 -4 10 -10 6.10 1.40 4 10 10 2.60 2.00 -4 -11 10 11.80 1.50 4 -11 -10 5.90 2.50 4 -11 -10 7.80 1.90 4 11 -10 11.20 1.40 3 -11 -10 9.70 2.40 3 -11 -10 11.80 5.50 3 -11 -10 13.00 2.10 -3 -11 10 12.20 1.80 3 11 -10 16.70 1.60 -3 11 10 4.80 3.80 2 -11 -10 55.49 4.50 -2 -11 10 55.89 3.20 2 -11 -10 56.59 4.40 2 11 -10 64.39 2.90 2 11 -10 60.39 3.10 -1 -11 10 57.59 3.30 1 -11 -10 53.89 4.60 1 -11 -10 53.49 4.40 -1 11 10 58.49 4.90 1 11 -10 57.69 3.20 1 11 -10 61.69 2.80 0 -11 -10 4.00 2.30 0 -11 -10 2.50 2.50 0 -11 10 1.80 1.30 0 -11 10 2.90 1.60 0 11 10 5.30 2.40 0 11 -10 4.80 1.00 0 11 -10 5.50 1.30 0 11 10 -0.10 3.90 -1 -11 -10 133.99 7.70 -1 -11 -10 166.78 6.90 1 -11 10 162.38 6.70 1 -11 10 158.88 6.30 -1 11 -10 151.68 6.70 -1 11 -10 168.48 6.30 1 11 10 168.68 7.20 1 11 10 140.09 7.90 -2 -11 -10 23.50 2.50 -2 -11 -10 23.60 3.70 2 -11 10 27.50 1.80 2 11 10 33.90 3.90 -2 11 -10 24.90 1.60 2 11 10 23.90 3.40 -3 -11 -10 9.40 2.70 3 -11 10 7.60 0.90 -3 -11 -10 8.30 2.00 -3 11 -10 7.60 1.10 3 11 10 7.70 2.00 -1 -12 10 5.50 1.10 1 -12 -10 6.70 2.20 1 -12 -10 9.10 2.10 1 12 -10 7.70 0.90 -1 12 10 4.90 2.30 1 12 -10 5.40 1.20 0 -12 -10 37.90 3.70 0 -12 10 42.90 2.50 0 -12 -10 32.20 3.50 0 12 10 45.90 3.60 0 12 10 31.00 3.90 0 12 -10 43.60 2.10 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-0.90 3.50 -7 0 -11 4.10 2.10 7 0 11 4.50 3.00 7 0 11 5.40 3.00 -8 0 -11 4.60 1.70 8 0 11 -1.50 2.30 8 -1 -11 6.10 1.40 -8 -1 11 8.10 1.00 8 1 -11 8.10 1.60 -8 1 11 7.00 1.00 -7 -1 11 16.60 1.90 7 -1 -11 21.70 6.90 7 -1 -11 14.10 2.80 7 1 -11 15.00 2.90 -7 1 11 17.80 2.00 7 1 -11 13.70 2.40 7 1 -11 11.50 6.90 -6 -1 11 40.20 3.30 6 -1 -11 41.50 5.30 6 -1 -11 31.30 4.80 6 -1 -11 62.69 10.60 6 1 -11 40.00 3.80 -6 1 11 40.30 3.40 6 1 -11 39.80 5.50 5 -1 -11 16.00 3.80 5 -1 -11 22.70 3.00 -5 -1 11 19.00 2.20 5 1 -11 18.30 3.70 -5 1 11 18.40 2.70 4 -1 -11 2.90 2.80 -4 -1 11 2.70 1.30 4 -1 -11 2.10 3.10 -4 1 11 5.90 6.30 4 1 -11 -0.20 4.00 4 1 -11 2.40 2.30 -4 1 11 6.90 1.60 -3 -1 11 64.59 7.50 -3 -1 11 64.79 3.40 3 1 -11 65.89 5.20 -3 1 11 60.29 7.30 -3 1 11 63.29 3.50 -2 -1 11 20.70 3.10 2 -1 -11 23.00 9.30 -2 -1 11 24.80 2.00 -2 1 11 18.80 3.10 -2 1 11 21.00 2.00 -2 1 11 20.10 3.30 1 -1 -11 34.30 7.50 -1 -1 11 29.40 2.20 -1 -1 11 22.30 2.80 -1 -1 11 27.10 4.30 -1 1 11 29.60 2.20 -1 1 11 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4 22 16.70 2.40 3 -4 -22 7.90 3.20 3 -4 -22 4.90 2.60 3 -4 -22 5.40 2.90 -3 -4 22 14.80 2.40 3 4 -22 11.60 3.10 -3 4 22 9.60 1.70 2 -4 -22 9.20 3.70 2 -4 -22 11.80 2.60 2 -4 -22 15.20 4.40 -2 -4 22 5.10 2.00 2 4 -22 6.60 2.20 -2 4 22 5.40 1.80 2 4 -22 6.90 2.50 -1 -4 22 30.10 3.50 1 -4 -22 25.20 3.40 1 4 -22 24.90 3.10 -1 4 22 27.80 3.60 1 4 -22 19.20 3.40 0 -4 -22 37.80 5.50 0 -4 22 50.69 4.00 0 4 22 47.80 4.00 0 4 22 50.49 7.30 0 4 -22 38.40 3.50 0 4 -22 53.89 7.70 1 -4 22 16.70 2.30 -1 -4 -22 14.30 3.10 1 4 22 18.90 5.60 1 4 22 19.00 2.40 -2 -4 -22 2.90 2.90 2 -4 22 2.80 1.90 2 4 22 6.10 4.10 -2 4 -22 0.60 3.20 2 4 22 3.00 2.30 -2 4 -22 3.50 2.00 3 -4 22 13.80 2.00 -3 -4 -22 12.20 3.20 3 4 22 12.40 2.90 -3 4 -22 10.80 2.00 3 4 22 7.00 3.40 -3 4 -22 18.50 4.40 -4 -5 22 6.80 2.50 4 -5 -22 8.70 2.50 -4 5 22 8.90 1.70 4 5 -22 6.60 1.70 -4 5 22 7.90 2.70 3 -5 -22 -1.10 2.60 3 -5 -22 2.40 3.10 -3 -5 22 1.20 1.90 3 5 -22 2.80 2.80 -3 5 22 6.40 1.70 3 5 -22 3.10 2.00 2 -5 -22 1.80 2.50 -2 -5 22 -0.80 1.70 2 -5 -22 6.10 4.50 -2 5 22 -2.10 1.80 2 5 -22 -1.70 2.60 2 5 -22 -1.80 1.90 -1 -5 22 1.70 1.80 -1 5 22 0.80 2.20 -1 5 22 2.30 2.10 1 5 -22 4.00 1.70 1 5 -22 2.50 3.60 0 -5 22 3.60 1.90 0 -5 -22 1.00 2.50 0 5 -22 2.60 1.80 0 5 22 0.70 2.10 0 5 22 4.60 3.50 1 -5 22 8.40 1.80 -1 -5 -22 0.20 2.60 1 5 22 1.10 2.10 -1 5 -22 4.50 1.70 -2 -5 -22 -1.40 2.70 2 -5 22 -1.00 1.80 -2 5 -22 2.00 3.30 2 5 22 -0.80 2.20 -2 5 -22 2.20 1.90 2 5 22 -3.30 5.50 -3 -6 22 3.50 1.70 3 -6 -22 2.50 3.00 -3 6 22 4.90 2.50 -3 6 22 2.50 1.80 3 6 -22 3.50 2.30 -2 -6 22 -0.20 1.50 2 6 -22 -4.90 3.60 -2 6 22 5.10 2.00 -2 6 22 1.90 2.20 2 6 -22 -0.50 1.70 1 -6 -22 2.20 2.40 -1 -6 22 2.10 1.50 1 6 -22 -0.30 1.60 -1 6 22 2.30 2.10 -1 6 22 2.90 2.30 0 -6 22 4.10 1.60 0 -6 -22 -0.50 5.30 0 -6 -22 4.00 2.50 0 6 -22 0.30 1.60 0 6 22 1.40 2.00 0 6 22 -2.70 4.90 1 -6 22 4.40 1.60 -1 -6 -22 6.00 2.40 -1 6 -22 5.20 1.70 1 6 22 3.70 2.00 -1 -7 22 2.40 1.40 -1 7 22 3.30 2.60 -1 7 22 0.30 2.90 1 7 -22 1.50 1.50 0 -7 -22 2.40 3.50 0 7 22 -2.60 2.00 5 0 -23 -1.10 2.30 5 0 -23 0.90 3.10 4 0 -23 3.10 2.60 4 0 -23 5.70 2.00 -4 0 23 7.00 2.30 3 0 -23 5.10 2.20 3 0 -23 4.40 3.10 -3 0 23 3.50 2.80 -2 0 23 -12.00 5.90 2 0 -23 0.10 2.50 2 0 -23 -0.90 4.00 1 0 -23 0.70 4.10 -1 0 23 -0.50 4.00 0 0 -23 17.80 3.40 0 0 -23 13.90 3.20 0 0 23 12.10 3.50 1 0 23 2.60 2.70 -1 0 -23 2.70 3.80 1 0 23 3.30 2.80 -1 0 -23 1.90 2.70 -2 0 -23 -0.60 2.40 2 0 23 -1.00 2.50 -2 0 -23 -3.30 4.50 -3 0 -23 0.00 2.20 3 0 23 4.70 2.20 5 -1 -23 3.70 2.30 -5 1 23 5.40 1.90 5 1 -23 2.80 1.90 4 -1 -23 1.60 2.10 4 -1 -23 4.00 2.60 4 1 -23 4.70 1.90 -4 1 23 8.20 1.90 4 1 -23 5.50 2.60 3 -1 -23 3.60 3.20 3 -1 -23 5.70 2.30 3 1 -23 8.60 3.10 -3 1 23 3.00 2.10 3 1 -23 3.50 2.00 -2 -1 23 -1.30 4.10 2 -1 -23 1.70 4.20 2 -1 -23 -2.60 2.50 2 1 -23 -3.40 3.80 2 1 -23 1.10 2.30 -2 1 23 -5.20 2.90 1 -1 -23 6.00 2.80 -1 -1 23 0.50 3.20 -1 1 23 -3.90 5.20 1 1 -23 -0.90 3.20 1 1 -23 4.80 2.80 0 -1 -23 6.50 3.70 0 -1 23 9.50 2.90 0 -1 -23 8.80 3.20 0 1 -23 13.00 3.50 0 1 23 1.90 4.00 0 1 -23 13.30 2.70 -1 -1 -23 4.10 3.60 1 -1 23 7.10 3.30 -1 -1 -23 3.40 3.00 1 -1 23 3.10 2.50 1 1 23 4.80 2.50 -1 1 -23 5.10 4.20 1 1 23 10.40 3.20 -1 1 -23 5.30 2.60 2 -1 23 7.40 2.30 -2 -1 -23 1.20 4.00 -2 -1 -23 7.00 2.60 2 1 23 3.40 2.70 -2 1 -23 1.50 5.50 -2 1 -23 2.20 2.20 2 1 23 6.90 3.50 -3 -1 -23 3.70 2.20 3 -1 23 8.00 2.10 -3 -1 -23 10.30 5.30 -3 1 -23 3.80 2.10 3 1 23 7.40 2.50 4 -2 -23 3.00 2.30 4 -2 -23 5.70 2.70 4 2 -23 6.50 2.60 -4 2 23 4.20 1.70 4 2 -23 6.20 1.80 -3 -2 23 16.20 4.40 3 -2 -23 3.90 3.20 3 -2 -23 9.80 2.30 -3 2 23 9.10 1.90 3 2 -23 8.20 1.90 3 2 -23 7.60 3.10 -2 -2 23 5.70 3.10 2 -2 -23 9.90 2.60 2 -2 -23 1.90 4.60 2 2 -23 5.40 3.70 -2 2 23 10.50 2.40 2 2 -23 10.30 3.70 2 2 -23 5.30 2.20 -1 -2 23 0.80 2.70 1 -2 -23 -0.60 2.70 1 2 -23 -3.50 2.90 1 2 -23 -2.20 2.60 0 -2 -23 15.80 3.30 0 -2 23 25.90 4.10 0 2 23 23.10 4.60 0 2 -23 11.20 3.60 0 2 -23 16.00 2.50 -1 -2 -23 4.60 3.10 1 -2 23 5.60 2.20 -1 -2 -23 8.80 3.50 -1 2 -23 7.70 4.60 -1 2 -23 5.00 2.20 1 2 23 -0.20 3.70 1 2 23 9.10 2.40 -2 -2 -23 20.90 2.90 2 -2 23 14.10 2.20 -2 -2 -23 16.50 3.60 2 2 23 25.80 3.00 -2 2 -23 21.00 3.20 2 2 23 16.80 3.20 -3 -2 -23 1.60 4.10 3 -2 23 8.10 2.00 -3 -2 -23 6.60 2.30 3 2 23 5.30 2.60 -3 2 -23 5.50 2.00 4 -3 -23 3.00 2.70 -4 3 23 7.20 1.70 4 3 -23 12.70 2.60 4 3 -23 6.40 1.70 3 -3 -23 0.90 3.20 -3 -3 23 6.20 3.10 3 -3 -23 0.70 2.40 3 3 -23 3.00 1.90 -2 -3 23 7.70 2.70 2 -3 -23 7.10 2.50 2 -3 -23 10.80 4.80 -2 3 23 6.80 2.20 2 3 -23 9.50 2.30 2 3 -23 8.00 2.80 1 -3 -23 15.80 2.90 -1 -3 23 15.30 2.40 1 3 -23 13.30 3.00 -1 3 23 20.10 6.10 1 3 -23 15.20 2.40 0 -3 23 5.40 2.20 0 -3 -23 -1.20 2.80 0 3 23 3.60 2.10 0 3 -23 9.00 4.00 0 3 -23 5.70 2.00 -1 -3 -23 10.60 3.10 -1 3 -23 12.50 2.20 1 3 23 12.70 2.30 1 3 23 14.20 4.40 -1 3 -23 16.50 6.00 2 -3 23 2.20 2.00 -2 -3 -23 0.50 4.20 -2 -3 -23 1.20 3.10 -2 3 -23 2.30 2.00 2 3 23 -1.40 3.50 2 3 23 4.90 2.60 3 -3 23 0.90 1.90 -3 -3 -23 3.10 2.70 -3 -3 -23 4.10 3.50 -3 3 -23 1.60 1.80 3 3 23 -7.40 5.00 4 -4 -23 29.00 3.40 -4 -4 23 39.30 6.20 4 4 -23 33.80 3.00 -4 4 23 34.20 2.90 3 -4 -23 5.80 3.30 3 -4 -23 4.60 2.70 3 -4 -23 11.50 3.90 -3 -4 23 10.20 2.50 -3 4 23 4.50 1.80 3 4 -23 9.70 2.10 -2 -4 23 25.30 3.60 2 -4 -23 20.60 2.70 2 4 -23 21.50 2.50 2 4 -23 19.20 2.70 -2 4 23 19.40 2.30 -1 -4 23 26.50 3.30 -1 4 23 17.00 3.00 1 4 -23 13.60 3.20 1 4 -23 17.10 2.10 0 -4 -23 33.60 4.60 0 -4 23 24.90 3.30 0 4 -23 21.40 4.80 0 4 23 29.60 3.40 0 4 -23 25.80 2.90 -1 -4 -23 2.90 2.70 1 -4 23 5.30 1.90 -1 4 -23 3.00 1.80 1 4 23 15.80 6.00 1 4 23 2.80 2.10 2 -4 23 1.40 1.80 -2 -4 -23 2.80 2.90 2 4 23 -3.30 4.40 -2 4 -23 3.00 1.80 2 4 23 7.20 2.30 3 -5 -23 13.70 3.50 -3 -5 23 12.50 2.70 -3 5 23 9.10 1.90 3 5 -23 6.40 2.30 -3 5 23 4.80 3.80 2 -5 -23 7.80 2.40 -2 -5 23 7.30 1.90 2 5 -23 3.60 2.10 -2 5 23 10.30 2.10 2 5 -23 1.80 2.60 -2 5 23 6.80 2.20 1 -5 -23 1.20 2.40 -1 -5 23 2.30 1.80 -1 5 23 0.20 3.00 -1 5 23 0.60 1.90 1 5 -23 1.20 1.70 1 5 -23 9.20 4.70 0 -5 23 -0.70 1.70 0 -5 -23 -0.70 2.30 0 5 23 1.10 1.90 0 5 -23 4.60 1.70 1 -5 23 4.80 1.70 -1 -5 -23 4.10 2.60 -1 5 -23 6.30 1.70 1 5 23 5.20 2.00 -1 -6 23 2.20 1.60 1 -6 -23 -4.20 2.30 -1 6 23 1.70 1.90 1 6 -23 2.10 1.70 0 -6 -23 4.90 2.30 0 -6 23 3.20 1.50 0 6 -23 3.10 1.50 0 6 23 2.50 1.90 4 0 -24 22.00 2.80 4 0 -24 21.20 2.30 3 0 -24 17.10 3.30 3 0 -24 15.90 2.20 2 0 -24 11.80 4.70 2 0 -24 14.60 2.50 -1 0 24 68.29 7.70 1 0 -24 63.39 5.30 0 0 24 0.60 3.20 0 0 -24 -2.40 2.90 0 0 -24 -4.10 3.30 -1 0 -24 15.40 3.60 1 0 24 17.50 2.80 1 0 24 18.30 3.10 -1 0 -24 16.20 2.70 2 0 24 14.80 2.40 -2 0 -24 15.90 2.50 4 -1 -24 25.10 4.10 4 -1 -24 16.50 2.30 4 1 -24 17.90 2.10 4 1 -24 22.20 2.90 3 -1 -24 66.39 5.60 3 -1 -24 66.49 4.50 3 1 -24 59.09 5.60 3 1 -24 64.49 4.40 -2 -1 24 25.80 4.50 2 -1 -24 24.70 3.80 2 1 -24 17.80 2.50 2 1 -24 23.70 4.60 1 -1 -24 17.80 2.90 -1 -1 24 16.70 3.40 -1 1 24 24.20 5.50 1 1 -24 18.80 2.80 1 1 -24 15.90 3.80 0 -1 -24 28.40 4.70 0 -1 24 30.10 4.70 0 1 -24 30.30 5.00 0 1 24 39.60 4.20 0 1 -24 33.90 4.20 -1 -1 -24 25.30 3.40 -1 -1 -24 18.20 3.30 1 -1 24 18.60 2.60 -1 1 -24 16.90 4.00 -1 1 -24 19.40 2.60 1 1 24 14.10 3.30 1 1 24 19.40 2.70 -2 -1 -24 30.60 3.50 -2 -1 -24 36.70 4.30 2 -1 24 34.40 3.70 -2 1 -24 37.70 3.40 -2 1 -24 19.60 5.70 2 1 24 33.80 4.40 4 -2 -24 2.90 2.90 4 -2 -24 1.50 2.50 4 2 -24 3.70 3.80 4 2 -24 0.90 1.70 -4 2 24 -0.80 2.50 -3 -2 24 3.60 4.80 3 -2 -24 16.00 3.50 3 -2 -24 14.70 2.40 3 2 -24 13.10 3.10 -3 2 24 12.00 2.70 3 2 -24 10.40 2.00 -2 -2 24 39.60 5.60 2 -2 -24 36.40 4.00 2 2 -24 39.70 4.10 2 2 -24 33.40 4.90 1 -2 -24 8.60 2.50 -1 -2 24 6.90 2.70 1 2 -24 6.10 2.90 1 2 -24 7.40 2.80 0 -2 -24 16.20 3.00 0 -2 24 14.70 2.60 0 2 -24 16.00 2.50 0 2 24 19.10 2.40 0 2 -24 14.00 3.40 0 2 24 22.20 5.00 -1 -2 -24 8.40 3.00 1 -2 24 4.60 2.30 1 2 24 5.40 2.30 -1 2 -24 3.90 2.20 -1 2 -24 2.70 4.60 1 2 24 5.40 3.50 -2 -2 -24 52.49 5.80 2 -2 24 51.09 3.90 2 2 24 41.50 5.30 2 2 24 63.69 5.30 -2 2 -24 54.89 3.60 3 -3 -24 9.00 2.30 -3 -3 24 1.60 3.40 3 -3 -24 -1.70 3.60 -3 3 24 11.90 2.40 3 3 -24 7.80 1.90 -2 -3 24 5.40 2.70 2 -3 -24 6.80 2.30 2 3 -24 8.10 2.30 2 3 -24 -8.70 5.20 2 3 -24 9.90 4.40 -2 3 24 8.80 3.20 -1 -3 24 26.40 3.80 1 -3 -24 28.20 4.40 1 3 -24 23.10 3.40 1 3 -24 27.00 4.40 0 -3 -24 1.40 2.60 0 -3 24 0.00 2.10 0 3 -24 5.10 3.70 0 3 24 -0.50 2.00 0 3 -24 -1.10 2.10 -1 -3 -24 1.20 2.60 1 -3 24 6.90 2.00 1 3 24 9.80 2.10 1 3 24 -3.40 4.70 -1 3 -24 7.80 2.00 2 -3 24 6.60 1.90 -2 -3 -24 5.90 2.90 -2 3 -24 6.50 2.00 2 3 24 15.20 2.90 2 3 24 8.10 3.60 3 -4 -24 5.90 4.30 -3 -4 24 0.90 2.70 -3 4 24 5.30 2.50 3 4 -24 -2.70 2.30 3 4 -24 -0.30 2.90 2 -4 -24 10.80 2.40 -2 -4 24 16.10 2.30 -2 4 24 15.10 3.10 2 4 -24 9.00 2.50 2 4 -24 14.20 5.10 2 4 -24 3.30 3.20 1 -4 -24 9.30 2.40 -1 -4 24 10.30 2.00 1 4 -24 5.10 3.60 1 4 -24 6.90 2.10 -1 4 24 8.90 1.90 0 -4 24 3.30 1.80 0 -4 -24 7.10 2.30 0 4 -24 2.90 1.90 0 4 -24 -5.90 5.10 0 4 24 5.50 1.90 -1 -4 -24 1.60 2.50 1 -4 24 0.80 1.80 -1 4 -24 1.60 1.80 1 4 24 4.00 2.00 -1 -5 24 3.70 1.70 1 5 -24 0.00 2.30 1 5 -24 -1.30 4.40 -1 5 24 2.80 1.90 0 -5 -24 -2.80 2.30 0 5 24 -0.90 1.80 0 5 -24 0.10 1.70 3 0 -25 6.20 3.70 3 0 -25 1.80 2.00 2 0 -25 1.10 2.10 1 0 -25 3.10 2.40 0 0 -25 -0.10 2.70 0 0 25 0.90 3.10 0 0 25 -3.80 2.30 -1 0 -25 -4.60 3.30 1 0 25 -2.20 2.60 -1 0 -25 -4.20 3.10 3 -1 -25 2.10 2.10 3 -1 -25 -1.50 4.00 3 1 -25 -1.40 2.00 3 1 -25 7.40 3.50 -2 -1 25 6.10 4.70 2 -1 -25 10.10 2.20 2 1 -25 8.10 2.20 1 -1 -25 3.20 2.30 -1 -1 25 4.20 3.30 1 1 -25 2.10 2.40 -1 1 25 -3.10 5.80 0 -1 -25 6.00 2.60 0 -1 25 3.30 2.70 0 -1 25 -0.80 3.10 0 1 -25 5.40 3.00 0 1 -25 -5.20 4.30 0 1 25 2.10 2.10 1 -1 25 5.70 2.40 -1 -1 -25 4.80 3.00 -1 1 -25 3.90 3.70 1 1 25 -4.70 3.00 -1 1 -25 11.90 2.60 1 1 25 -0.20 3.30 3 2 -25 -1.10 3.50 3 2 -25 7.50 2.00 2 -2 -25 29.40 3.80 -2 -2 25 27.00 3.70 2 2 -25 27.30 3.70 -1 -2 25 -1.40 2.60 1 -2 -25 4.60 2.40 1 2 -25 2.50 2.50 1 2 -25 -5.80 4.40 0 -2 25 10.90 2.40 0 -2 -25 5.40 2.60 0 2 25 6.20 2.00 0 2 -25 3.50 2.60 0 2 25 8.80 5.50 0 2 -25 1.30 3.40 1 -2 25 1.50 2.10 -1 -2 -25 3.80 2.80 1 2 25 7.40 3.90 -1 2 -25 6.70 2.20 1 2 25 6.90 2.50 -1 2 -25 5.10 4.80 -2 -3 25 31.30 3.10 2 -3 -25 29.30 3.80 2 3 -25 28.00 4.20 -1 -3 25 21.70 2.70 1 -3 -25 20.30 2.60 -1 3 25 23.00 2.70 0 -3 -25 1.90 2.40 0 -3 25 2.20 2.00 0 3 25 6.50 1.90 0 3 -25 2.40 4.00 1 0 -26 4.60 2.40 -1 0 26 4.30 4.70 -1 0 26 1.90 2.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 433 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 C1 C 0.0985(3) 0.51350(19) -0.00101(10) 0.0348(5) Uani 1 1 d . . H1 H 0.1578 0.5921 0.0010 0.042 Uiso 1 1 calc R U C2 C -0.0691(3) 0.5365(2) -0.03831(11) 0.0433(5) Uani 1 1 d . . H2 H -0.1425 0.6030 -0.0265 0.052 Uiso 1 1 calc R U C3 C -0.0505(3) 0.5133(3) -0.10321(12) 0.0497(6) Uani 1 1 d . . H3 H -0.1120 0.5643 -0.1349 0.060 Uiso 1 1 calc R U C4 C 0.1286(3) 0.4735(2) -0.11209(11) 0.0456(6) Uani 1 1 d . . C5 C 0.1968(3) 0.43144(19) -0.04432(10) 0.0346(5) Uani 1 1 d . . C6 C 0.3879(3) 0.4465(2) -0.02924(11) 0.0371(5) Uani 1 1 d . . H6 H 0.4164 0.5334 -0.0307 0.045 Uiso 1 1 calc R U C7 C 0.4539(3) 0.3955(2) 0.03364(11) 0.0392(5) Uani 1 1 d . . H7A H 0.5761 0.3887 0.0339 0.047 Uiso 1 1 calc R U H7B H 0.4101 0.3132 0.0362 0.047 Uiso 1 1 calc R U C8 C 0.4169(3) 0.4616(2) 0.09294(11) 0.0374(5) Uani 1 1 d . . C9 C 0.2334(3) 0.4414(2) 0.11150(11) 0.0405(6) Uani 1 1 d . . H9 H 0.2232 0.3528 0.1160 0.049 Uiso 1 1 calc R U C10 C 0.0745(3) 0.4791(2) 0.06712(11) 0.0358(5) Uani 1 1 d . . C11 C 0.2184(3) 0.4924(3) 0.17712(12) 0.0565(8) Uani 1 1 d . . H11A H 0.0997 0.4952 0.1848 0.068 Uiso 1 1 calc R U H11B H 0.2754 0.4374 0.2073 0.068 Uiso 1 1 calc R U C12 C 0.2945(4) 0.6199(4) 0.18646(13) 0.0619(8) Uani 1 1 d . . H12A H 0.2997 0.6414 0.2301 0.074 Uiso 1 1 calc R U H12B H 0.2221 0.6788 0.1635 0.074 Uiso 1 1 calc R U C13 C 0.4737(3) 0.6258(3) 0.16425(12) 0.0517(6) Uani 1 1 d . . H13 H 0.5287 0.7044 0.1741 0.062 Uiso 1 1 calc R U C14 C 0.4608(3) 0.5989(2) 0.09477(11) 0.0377(5) Uani 1 1 d . . H14 H 0.3717 0.6476 0.0722 0.045 Uiso 1 1 calc R U C15 C 0.5423(3) 0.4132(3) 0.14726(12) 0.0499(6) Uani 1 1 d . . H15A H 0.4913 0.3471 0.1688 0.060 Uiso 1 1 calc R U H15B H 0.6458 0.3838 0.1316 0.060 Uiso 1 1 calc R U C16 C 0.5789(4) 0.5203(3) 0.19020(14) 0.0603(7) Uani 1 1 d . . C17 C 0.6861(6) 0.5229(5) 0.2405(2) 0.1070(16) Uani 1 1 d . . H17A H 0.7484 0.4537 0.2526 0.128 Uiso 1 1 calc R U H17B H 0.6994 0.5940 0.2639 0.128 Uiso 1 1 calc R U C18 C 0.1304(4) 0.3739(3) -0.16179(12) 0.0576(7) Uani 1 1 d . . H18A H 0.0684 0.3042 -0.1493 0.086 Uiso 1 1 calc R U H18B H 0.2453 0.3506 -0.1666 0.086 Uiso 1 1 calc R U H18C H 0.0787 0.4044 -0.2005 0.086 Uiso 1 1 calc R U C19 C 0.2220(4) 0.5867(3) -0.13315(14) 0.0586(7) Uani 1 1 d . . H19A H 0.1616 0.6199 -0.1698 0.088 Uiso 1 1 calc R U H19B H 0.3344 0.5643 -0.1421 0.088 Uiso 1 1 calc R U H19C H 0.2283 0.6467 -0.1007 0.088 Uiso 1 1 calc R U C20 C -0.0533(3) 0.3759(2) 0.07154(13) 0.0478(6) Uani 1 1 d . . H20A H -0.0724 0.3627 0.1143 0.072 Uiso 1 1 calc R U H20B H -0.0097 0.3026 0.0546 0.072 Uiso 1 1 calc R U H20C H -0.1582 0.3975 0.0485 0.072 Uiso 1 1 calc R U C21 C 0.8993(3) 0.08659(19) 0.49778(10) 0.0347(5) Uani 1 1 d . . H21 H 0.8389 0.1647 0.4958 0.042 Uiso 1 1 calc R U C22 C 1.0671(3) 0.1108(2) 0.53518(11) 0.0445(6) Uani 1 1 d . . H22 H 1.1398 0.1776 0.5233 0.053 Uiso 1 1 calc R U C23 C 1.0486(3) 0.0873(3) 0.59989(12) 0.0498(6) Uani 1 1 d . . H23 H 1.1096 0.1387 0.6315 0.060 Uiso 1 1 calc R U C24 C 0.8694(3) 0.0474(2) 0.60884(11) 0.0444(6) Uani 1 1 d . . C25 C 0.8024(3) 0.0038(2) 0.54097(10) 0.0349(5) Uani 1 1 d . . C26 C 0.6112(3) 0.0178(2) 0.52630(10) 0.0364(5) Uani 1 1 d . . H26 H 0.5815 0.1044 0.5278 0.044 Uiso 1 1 calc R U C27 C 0.5455(3) -0.0342(2) 0.46333(11) 0.0385(5) Uani 1 1 d . . H27A H 0.4235 -0.0419 0.4631 0.046 Uiso 1 1 calc R U H27B H 0.5906 -0.1161 0.4608 0.046 Uiso 1 1 calc R U C28 C 0.7651(3) 0.0127(2) 0.38521(11) 0.0381(5) Uani 1 1 d . . H28 H 0.7763 -0.0759 0.3812 0.046 Uiso 1 1 calc R U C29 C 0.9239(3) 0.0522(2) 0.42953(11) 0.0363(5) Uani 1 1 d . . C30 C 0.7796(3) 0.0625(3) 0.31891(11) 0.0511(7) Uani 1 1 d . . H30A H 0.8983 0.0663 0.3113 0.061 Uiso 1 1 calc R U H30B H 0.7241 0.0061 0.2891 0.061 Uiso 1 1 calc R U C31 C 0.7011(4) 0.1886(3) 0.30851(12) 0.0558(7) Uani 1 1 d . . H31A H 0.6945 0.2082 0.2646 0.067 Uiso 1 1 calc R U H31B H 0.7730 0.2489 0.3306 0.067 Uiso 1 1 calc R U C32 C 0.5226(3) 0.1944(3) 0.33120(12) 0.0515(6) Uani 1 1 d . . H32 H 0.4668 0.2725 0.3211 0.062 Uiso 1 1 calc R U C33 C 0.4176(4) 0.0881(3) 0.30634(13) 0.0601(8) Uani 1 1 d . . C34 C 0.4575(3) -0.0187(3) 0.34959(12) 0.0489(6) Uani 1 1 d . . H34A H 0.5106 -0.0841 0.3282 0.059 Uiso 1 1 calc R U H34B H 0.3549 -0.0497 0.3654 0.059 Uiso 1 1 calc R U C35 C 0.5369(3) 0.1689(2) 0.40075(11) 0.0384(5) Uani 1 1 d . . H35 H 0.6264 0.2183 0.4227 0.046 Uiso 1 1 calc R U C36 C 0.5814(3) 0.0323(2) 0.40372(10) 0.0358(5) Uani 1 1 d . . C37 C 0.8685(4) -0.0522(3) 0.65854(12) 0.0582(7) Uani 1 1 d . . H37A H 0.9302 -0.1219 0.6459 0.087 Uiso 1 1 calc R U H37B H 0.7537 -0.0754 0.6637 0.087 Uiso 1 1 calc R U H37C H 0.9210 -0.0216 0.6972 0.087 Uiso 1 1 calc R U C38 C 1.0542(3) -0.0490(3) 0.42528(13) 0.0494(6) Uani 1 1 d . . H38A H 1.0695 -0.0647 0.3825 0.074 Uiso 1 1 calc R U H38B H 1.0150 -0.1217 0.4441 0.074 Uiso 1 1 calc R U H38C H 1.1601 -0.0242 0.4466 0.074 Uiso 1 1 calc R U C39 C 0.7743(4) 0.1597(3) 0.62926(13) 0.0568(7) Uani 1 1 d . . H39A H 0.8331 0.1933 0.6661 0.085 Uiso 1 1 calc R U H39B H 0.6617 0.1367 0.6377 0.085 Uiso 1 1 calc R U H39C H 0.7685 0.2197 0.5968 0.085 Uiso 1 1 calc R U C40 C 0.3077(7) 0.0871(6) 0.2572(2) 0.1167(19) Uani 1 1 d . . H40A H 0.2883 0.1576 0.2338 0.140 Uiso 1 1 calc R U H40B H 0.2491 0.0159 0.2459 0.140 Uiso 1 1 calc R U O1 O -0.1441(2) 0.42691(18) -0.06816(9) 0.0518(5) Uani 1 1 d . . O2 O 0.0027(2) 0.58966(16) 0.09046(8) 0.0469(4) Uani 1 1 d . . H2A H -0.1003 0.5820 0.0902 0.070 Uiso 1 1 calc R U O3 O 0.1648(2) 0.30460(14) -0.03557(8) 0.0388(4) Uani 1 1 d . . H3A H 0.0695 0.2877 -0.0511 0.058 Uiso 1 1 calc R U O4 O 0.6201(2) 0.61350(15) 0.06925(8) 0.0444(4) Uani 1 1 d . . H4 H 0.6421 0.6863 0.0669 0.067 Uiso 1 1 calc R U O5 O 0.4683(2) 0.38359(18) -0.07696(9) 0.0496(5) Uani 1 1 d . . H5 H 0.5709 0.3951 -0.0722 0.074 Uiso 1 1 calc R U O6 O 1.1429(2) 0.00151(19) 0.56536(8) 0.0520(5) Uani 1 1 d . . O7 O 0.9923(2) 0.16369(17) 0.40594(8) 0.0474(4) Uani 1 1 d . . H7 H 1.0946 0.1560 0.4041 0.071 Uiso 1 1 calc R U O8 O 0.8359(2) -0.12288(14) 0.53273(8) 0.0392(4) Uani 1 1 d . . H8 H 0.9316 -0.1389 0.5481 0.059 Uiso 1 1 calc R U O9 O 0.3786(2) 0.18502(16) 0.42678(9) 0.0459(4) Uani 1 1 d . . H9A H 0.3615 0.2580 0.4319 0.069 Uiso 1 1 calc R U O10 O 0.5310(2) -0.04617(18) 0.57376(8) 0.0480(4) Uani 1 1 d . . H10 H 0.4288 -0.0329 0.5698 0.072 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 C1 0.0278(11) 0.0338(11) 0.0422(12) 0.0012(9) 0.0010(9) 0.0017(8) C2 0.0346(12) 0.0461(13) 0.0482(14) -0.0011(10) -0.0018(10) 0.0070(10) C3 0.0467(14) 0.0551(14) 0.0455(14) 0.0023(11) -0.0063(11) 0.0127(12) C4 0.0476(15) 0.0473(13) 0.0418(13) 0.0015(10) 0.0032(10) 0.0060(11) C5 0.0310(12) 0.0302(11) 0.0426(12) -0.0002(8) 0.0031(9) 0.0006(8) C6 0.0294(11) 0.0351(11) 0.0478(13) -0.0052(9) 0.0083(9) -0.0023(9) C7 0.0239(11) 0.0378(11) 0.0554(14) -0.0036(10) 0.0013(9) 0.0005(9) C8 0.0258(11) 0.0406(12) 0.0455(12) 0.0082(10) 0.0014(9) -0.0008(9) C9 0.0278(12) 0.0449(13) 0.0489(13) 0.0127(10) 0.0039(10) -0.0019(9) C10 0.0248(11) 0.0383(11) 0.0444(12) 0.0006(9) 0.0034(9) 0.0016(9) C11 0.0367(14) 0.092(2) 0.0412(14) 0.0136(14) 0.0061(11) -0.0025(14) C12 0.0513(16) 0.095(2) 0.0396(14) -0.0153(14) 0.0058(12) -0.0006(15) C13 0.0442(15) 0.0652(16) 0.0449(14) -0.0083(12) -0.0013(11) -0.0070(12) C14 0.0318(12) 0.0390(12) 0.0424(12) 0.0004(9) 0.0037(9) -0.0021(9) C15 0.0324(13) 0.0601(15) 0.0565(15) 0.0180(12) -0.0008(11) 0.0012(11) C16 0.0459(15) 0.081(2) 0.0517(16) 0.0115(14) -0.0068(12) -0.0086(15) C17 0.109(4) 0.113(3) 0.088(3) 0.016(2) -0.054(3) -0.013(3) C18 0.0643(18) 0.0639(17) 0.0440(14) -0.0076(12) 0.0015(12) 0.0107(14) C19 0.072(2) 0.0520(15) 0.0529(16) 0.0112(12) 0.0128(14) 0.0069(14) C20 0.0298(12) 0.0545(15) 0.0602(15) 0.0042(12) 0.0091(11) -0.0079(11) C21 0.0277(11) 0.0339(11) 0.0426(12) 0.0015(9) 0.0032(9) -0.0010(8) C22 0.0349(13) 0.0495(14) 0.0482(14) 0.0040(11) -0.0010(10) -0.0069(10) C23 0.0441(14) 0.0588(15) 0.0452(14) 0.0005(12) -0.0040(11) -0.0110(12) C24 0.0418(13) 0.0509(14) 0.0400(13) 0.0005(11) 0.0012(10) -0.0048(11) C25 0.0307(12) 0.0354(11) 0.0385(12) 0.0038(9) 0.0019(9) 0.0000(9) C26 0.0294(11) 0.0370(11) 0.0438(12) 0.0061(9) 0.0082(9) 0.0005(9) C27 0.0254(11) 0.0411(12) 0.0487(13) 0.0043(10) 0.0024(9) -0.0007(9) C28 0.0286(12) 0.0419(12) 0.0442(13) -0.0074(9) 0.0054(9) -0.0010(9) C29 0.0267(11) 0.0407(12) 0.0420(12) 0.0021(9) 0.0051(9) -0.0013(9) C30 0.0387(14) 0.0757(18) 0.0392(13) -0.0094(12) 0.0058(10) -0.0024(13) C31 0.0505(16) 0.0775(19) 0.0398(13) 0.0116(13) 0.0063(11) 0.0002(14) C32 0.0436(15) 0.0635(16) 0.0465(14) 0.0127(12) -0.0011(11) 0.0067(13) C33 0.0471(16) 0.084(2) 0.0473(15) -0.0008(14) -0.0057(12) -0.0020(15) C34 0.0336(13) 0.0611(16) 0.0513(14) -0.0124(12) -0.0005(10) -0.0052(11) C35 0.0303(12) 0.0420(12) 0.0430(12) 0.0028(10) 0.0033(9) 0.0026(9) C36 0.0268(11) 0.0421(12) 0.0384(12) -0.0033(9) 0.0017(9) -0.0001(9) C37 0.0629(18) 0.0702(19) 0.0407(14) 0.0098(13) 0.0004(12) -0.0093(15) C38 0.0307(12) 0.0583(15) 0.0605(16) -0.0007(12) 0.0110(11) 0.0092(11) C39 0.0654(18) 0.0543(15) 0.0518(15) -0.0088(12) 0.0108(13) -0.0058(14) C40 0.124(4) 0.134(4) 0.081(3) 0.021(3) -0.054(3) -0.036(3) O1 0.0354(10) 0.0626(12) 0.0557(11) -0.0103(8) -0.0054(8) 0.0002(8) O2 0.0402(10) 0.0490(10) 0.0515(10) -0.0057(8) 0.0048(8) 0.0111(8) O3 0.0311(9) 0.0331(8) 0.0521(10) -0.0026(7) 0.0021(7) -0.0025(6) O4 0.0352(10) 0.0391(9) 0.0596(10) 0.0030(7) 0.0079(8) -0.0087(7) O5 0.0355(10) 0.0563(11) 0.0584(11) -0.0135(8) 0.0123(8) -0.0009(8) O6 0.0348(10) 0.0657(12) 0.0540(11) 0.0110(9) -0.0044(8) -0.0016(8) O7 0.0401(10) 0.0523(10) 0.0501(10) 0.0066(8) 0.0054(8) -0.0132(8) O8 0.0311(9) 0.0359(9) 0.0504(10) 0.0049(7) 0.0018(7) 0.0024(6) O9 0.0352(10) 0.0431(10) 0.0602(11) -0.0005(8) 0.0090(8) 0.0091(7) O10 0.0344(9) 0.0586(11) 0.0523(10) 0.0147(8) 0.0117(8) 0.0008(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 C2 C1 C10 111.81(18) C2 C1 C5 103.79(18) C10 C1 C5 122.80(18) C2 C1 H1 105.7 C10 C1 H1 105.7 C5 C1 H1 105.7 C3 C2 O1 60.02(17) C3 C2 C1 109.1(2) O1 C2 C1 113.62(19) C3 C2 H2 119.9 O1 C2 H2 119.9 C1 C2 H2 119.9 C2 C3 O1 60.62(16) C2 C3 C4 110.6(2) O1 C3 C4 113.9(2) C2 C3 H3 119.3 O1 C3 H3 119.3 C4 C3 H3 119.3 C3 C4 C18 111.2(2) C3 C4 C19 106.7(2) C18 C4 C19 109.5(2) C3 C4 C5 102.33(19) C18 C4 C5 114.7(2) C19 C4 C5 112.1(2) O3 C5 C6 105.15(17) O3 C5 C1 112.25(17) C6 C5 C1 110.35(18) O3 C5 C4 110.81(18) C6 C5 C4 114.57(19) C1 C5 C4 103.90(18) O5 C6 C7 109.02(19) O5 C6 C5 106.78(18) C7 C6 C5 114.01(18) O5 C6 H6 109.0 C7 C6 H6 109.0 C5 C6 H6 109.0 C6 C7 C8 120.05(19) C6 C7 H7A 107.3 C8 C7 H7A 107.3 C6 C7 H7B 107.3 C8 C7 H7B 107.3 H7A C7 H7B 106.9 C7 C8 C14 115.18(19) C7 C8 C9 113.73(19) C14 C8 C9 110.19(19) C7 C8 C15 108.3(2) C14 C8 C15 100.66(19) C9 C8 C15 107.69(18) C11 C9 C8 109.60(19) C11 C9 C10 110.17(19) C8 C9 C10 121.42(18) C11 C9 H9 104.7 C8 C9 H9 104.7 C10 C9 H9 104.7 O2 C10 C20 108.35(18) O2 C10 C1 102.28(17) C20 C10 C1 112.2(2) O2 C10 C9 109.03(19) C20 C10 C9 105.48(19) C1 C10 C9 119.10(17) C12 C11 C9 113.1(2) C12 C11 H11A 109.0 C9 C11 H11A 109.0 C12 C11 H11B 109.0 C9 C11 H11B 109.0 H11A C11 H11B 107.8 C11 C12 C13 111.1(3) C11 C12 H12A 109.4 C13 C12 H12A 109.4 C11 C12 H12B 109.4 C13 C12 H12B 109.4 H12A C12 H12B 108.0 C16 C13 C14 101.8(2) C16 C13 C12 110.3(3) C14 C13 C12 108.4(2) C16 C13 H13 111.9 C14 C13 H13 111.9 C12 C13 H13 111.9 O4 C14 C13 111.9(2) O4 C14 C8 107.67(18) C13 C14 C8 102.1(2) O4 C14 H14 111.6 C13 C14 H14 111.6 C8 C14 H14 111.6 C16 C15 C8 105.9(2) C16 C15 H15A 110.6 C8 C15 H15A 110.6 C16 C15 H15B 110.6 C8 C15 H15B 110.6 H15A C15 H15B 108.7 C17 C16 C15 126.8(4) C17 C16 C13 125.8(4) C15 C16 C13 107.4(2) C16 C17 H17A 120.0 C16 C17 H17B 120.0 H17A C17 H17B 120.0 C4 C18 H18A 109.5 C4 C18 H18B 109.5 H18A C18 H18B 109.5 C4 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C4 C19 H19A 109.5 C4 C19 H19B 109.5 H19A C19 H19B 109.5 C4 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C10 C20 H20A 109.5 C10 C20 H20B 109.5 H20A C20 H20B 109.5 C10 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C22 C21 C29 111.80(18) C22 C21 C25 103.78(18) C29 C21 C25 122.71(19) C22 C21 H21 105.8 C29 C21 H21 105.8 C25 C21 H21 105.8 C23 C22 O6 59.72(17) C23 C22 C21 109.0(2) O6 C22 C21 113.5(2) C23 C22 H22 120.0 O6 C22 H22 120.0 C21 C22 H22 120.0 C22 C23 O6 60.98(16) C22 C23 C24 110.6(2) O6 C23 C24 114.2(2) C22 C23 H23 119.2 O6 C23 H23 119.2 C24 C23 H23 119.2 C23 C24 C39 107.2(2) C23 C24 C37 111.0(2) C39 C24 C37 109.8(2) C23 C24 C25 102.07(19) C39 C24 C25 112.1(2) C37 C24 C25 114.3(2) O8 C25 C26 105.24(18) O8 C25 C21 112.72(18) C26 C25 C21 110.53(18) O8 C25 C24 110.92(18) C26 C25 C24 113.93(19) C21 C25 C24 103.71(18) O10 C26 C27 108.55(19) O10 C26 C25 107.23(18) C27 C26 C25 113.70(18) O10 C26 H26 109.1 C27 C26 H26 109.1 C25 C26 H26 109.1 C26 C27 C36 120.02(19) C26 C27 H27A 107.3 C36 C27 H27A 107.3 C26 C27 H27B 107.3 C36 C27 H27B 107.3 H27A C27 H27B 106.9 C30 C28 C36 109.68(19) C30 C28 C29 110.27(19) C36 C28 C29 121.34(18) C30 C28 H28 104.7 C36 C28 H28 104.7 C29 C28 H28 104.7 O7 C29 C38 108.45(19) O7 C29 C21 102.28(18) C38 C29 C21 112.1(2) O7 C29 C28 108.77(18) C38 C29 C28 105.8(2) C21 C29 C28 119.02(17) C31 C30 C28 113.2(2) C31 C30 H30A 108.9 C28 C30 H30A 108.9 C31 C30 H30B 108.9 C28 C30 H30B 108.9 H30A C30 H30B 107.8 C30 C31 C32 111.4(2) C30 C31 H31A 109.4 C32 C31 H31A 109.4 C30 C31 H31B 109.4 C32 C31 H31B 109.4 H31A C31 H31B 108.0 C33 C32 C35 101.6(2) C33 C32 C31 110.4(2) C35 C32 C31 108.5(2) C33 C32 H32 111.9 C35 C32 H32 111.9 C31 C32 H32 111.9 C40 C33 C32 127.0(4) C40 C33 C34 125.5(4) C32 C33 C34 107.4(2) C33 C34 C36 105.6(2) C33 C34 H34A 110.6 C36 C34 H34A 110.6 C33 C34 H34B 110.6 C36 C34 H34B 110.6 H34A C34 H34B 108.8 O9 C35 C32 112.00(19) O9 C35 C36 108.00(18) C32 C35 C36 102.5(2) O9 C35 H35 111.3 C32 C35 H35 111.3 C36 C35 H35 111.3 C27 C36 C35 116.13(19) C27 C36 C28 113.47(18) C35 C36 C28 109.84(18) C27 C36 C34 107.99(19) C35 C36 C34 101.01(19) C28 C36 C34 107.29(18) C24 C37 H37A 109.5 C24 C37 H37B 109.5 H37A C37 H37B 109.5 C24 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C29 C38 H38A 109.5 C29 C38 H38B 109.5 H38A C38 H38B 109.5 C29 C38 H38C 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 C24 C39 H39A 109.5 C24 C39 H39B 109.5 H39A C39 H39B 109.5 C24 C39 H39C 109.5 H39A C39 H39C 109.5 H39B C39 H39C 109.5 C33 C40 H40A 120.0 C33 C40 H40B 120.0 H40A C40 H40B 120.0 C3 O1 C2 59.36(17) C10 O2 H2A 109.5 C5 O3 H3A 109.5 C14 O4 H4 109.5 C6 O5 H5 109.5 C23 O6 C22 59.30(17) C29 O7 H7 109.5 C25 O8 H8 109.5 C35 O9 H9A 109.5 C26 O10 H10 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.513(3) C1 C10 1.549(3) C1 C5 1.556(3) C1 H1 0.9800 C2 C3 1.447(4) C2 O1 1.465(3) C2 H2 0.9800 C3 O1 1.456(4) C3 C4 1.513(4) C3 H3 0.9800 C4 C18 1.533(4) C4 C19 1.535(4) C4 C5 1.585(3) C5 O3 1.429(3) C5 C6 1.529(3) C6 O5 1.437(3) C6 C7 1.520(3) C6 H6 0.9800 C7 C8 1.524(3) C7 H7A 0.9700 C7 H7B 0.9700 C8 C14 1.544(3) C8 C9 1.558(3) C8 C15 1.562(3) C9 C11 1.540(4) C9 C10 1.569(3) C9 H9 0.9800 C10 O2 1.449(3) C10 C20 1.527(3) C11 C12 1.529(5) C11 H11A 0.9700 C11 H11B 0.9700 C12 C13 1.540(4) C12 H12A 0.9700 C12 H12B 0.9700 C13 C16 1.505(4) C13 C14 1.526(3) C13 H13 0.9800 C14 O4 1.431(3) C14 H14 0.9800 C15 C16 1.509(5) C15 H15A 0.9700 C15 H15B 0.9700 C16 C17 1.320(5) C17 H17A 0.9300 C17 H17B 0.9300 C18 H18A 0.9600 C18 H18B 0.9600 C18 H18C 0.9600 C19 H19A 0.9600 C19 H19B 0.9600 C19 H19C 0.9600 C20 H20A 0.9600 C20 H20B 0.9600 C20 H20C 0.9600 C21 C22 1.517(3) C21 C29 1.552(3) C21 C25 1.553(3) C21 H21 0.9800 C22 C23 1.443(4) C22 O6 1.467(3) C22 H22 0.9800 C23 O6 1.449(3) C23 C24 1.514(4) C23 H23 0.9800 C24 C39 1.529(4) C24 C37 1.532(4) C24 C25 1.589(3) C25 O8 1.428(3) C25 C26 1.528(3) C26 O10 1.437(3) C26 C27 1.524(3) C26 H26 0.9800 C27 C36 1.530(3) C27 H27A 0.9700 C27 H27B 0.9700 C28 C30 1.547(3) C28 C36 1.559(3) C28 C29 1.573(3) C28 H28 0.9800 C29 O7 1.448(3) C29 C38 1.524(3) C30 C31 1.525(4) C30 H30A 0.9700 C30 H30B 0.9700 C31 C32 1.539(4) C31 H31A 0.9700 C31 H31B 0.9700 C32 C33 1.503(4) C32 C35 1.524(3) C32 H32 0.9800 C33 C40 1.312(5) C33 C34 1.514(4) C34 C36 1.563(3) C34 H34A 0.9700 C34 H34B 0.9700 C35 O9 1.431(3) C35 C36 1.539(3) C35 H35 0.9800 C37 H37A 0.9600 C37 H37B 0.9600 C37 H37C 0.9600 C38 H38A 0.9600 C38 H38B 0.9600 C38 H38C 0.9600 C39 H39A 0.9600 C39 H39B 0.9600 C39 H39C 0.9600 C40 H40A 0.9300 C40 H40B 0.9300 O2 H2A 0.8200 O3 H3A 0.8200 O4 H4 0.8200 O5 H5 0.8200 O7 H7 0.8200 O8 H8 0.8200 O9 H9A 0.8200 O10 H10 0.8200 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C10 C1 C2 C3 -154.2(2) C5 C1 C2 C3 -19.9(3) C10 C1 C2 O1 -89.4(2) C5 C1 C2 O1 44.9(2) C1 C2 C3 O1 106.8(2) O1 C2 C3 C4 -106.6(2) C1 C2 C3 C4 0.3(3) C2 C3 C4 C18 141.9(2) O1 C3 C4 C18 75.9(3) C2 C3 C4 C19 -98.8(3) O1 C3 C4 C19 -164.8(2) C2 C3 C4 C5 19.0(3) O1 C3 C4 C5 -47.0(3) C2 C1 C5 O3 -89.0(2) C10 C1 C5 O3 38.8(3) C2 C1 C5 C6 154.04(19) C10 C1 C5 C6 -78.1(2) C2 C1 C5 C4 30.8(2) C10 C1 C5 C4 158.6(2) C3 C4 C5 O3 90.5(2) C18 C4 C5 O3 -30.0(3) C19 C4 C5 O3 -155.6(2) C3 C4 C5 C6 -150.7(2) C18 C4 C5 C6 88.8(3) C19 C4 C5 C6 -36.8(3) C3 C4 C5 C1 -30.2(2) C18 C4 C5 C1 -150.7(2) C19 C4 C5 C1 83.7(2) O3 C5 C6 O5 67.6(2) C1 C5 C6 O5 -171.17(18) C4 C5 C6 O5 -54.3(2) O3 C5 C6 C7 -52.9(2) C1 C5 C6 C7 68.4(2) C4 C5 C6 C7 -174.79(18) O5 C6 C7 C8 167.97(19) C5 C6 C7 C8 -72.8(3) C6 C7 C8 C14 -51.2(3) C6 C7 C8 C9 77.3(3) C6 C7 C8 C15 -163.0(2) C7 C8 C9 C11 170.1(2) C14 C8 C9 C11 -58.8(3) C15 C8 C9 C11 50.1(3) C7 C8 C9 C10 -59.6(3) C14 C8 C9 C10 71.5(3) C15 C8 C9 C10 -179.6(2) C2 C1 C10 O2 -64.8(2) C5 C1 C10 O2 170.93(19) C2 C1 C10 C20 51.1(3) C5 C1 C10 C20 -73.2(3) C2 C1 C10 C9 175.0(2) C5 C1 C10 C9 50.7(3) C11 C9 C10 O2 25.3(3) C8 C9 C10 O2 -104.7(2) C11 C9 C10 C20 -90.9(2) C8 C9 C10 C20 139.1(2) C11 C9 C10 C1 142.0(2) C8 C9 C10 C1 12.0(3) C8 C9 C11 C12 46.8(3) C10 C9 C11 C12 -89.3(3) C9 C11 C12 C13 -49.1(3) C11 C12 C13 C16 -48.4(3) C11 C12 C13 C14 62.2(3) C16 C13 C14 O4 -69.0(3) C12 C13 C14 O4 174.7(2) C16 C13 C14 C8 45.8(2) C12 C13 C14 C8 -70.5(3) C7 C8 C14 O4 -41.8(3) C9 C8 C14 O4 -172.13(18) C15 C8 C14 O4 74.4(2) C7 C8 C14 C13 -159.80(19) C9 C8 C14 C13 69.9(2) C15 C8 C14 C13 -43.6(2) C7 C8 C15 C16 146.5(2) C14 C8 C15 C16 25.2(2) C9 C8 C15 C16 -90.1(2) C8 C15 C16 C17 -175.9(4) C8 C15 C16 C13 2.6(3) C14 C13 C16 C17 148.7(4) C12 C13 C16 C17 -96.4(4) C14 C13 C16 C15 -29.8(3) C12 C13 C16 C15 85.1(3) C29 C21 C22 C23 -154.1(2) C25 C21 C22 C23 -19.9(3) C29 C21 C22 O6 -89.7(2) C25 C21 C22 O6 44.5(2) C21 C22 C23 O6 106.7(2) O6 C22 C23 C24 -107.0(2) C21 C22 C23 C24 -0.3(3) C22 C23 C24 C39 -98.2(3) O6 C23 C24 C39 -164.7(2) C22 C23 C24 C37 142.0(2) O6 C23 C24 C37 75.5(3) C22 C23 C24 C25 19.8(3) O6 C23 C24 C25 -46.7(3) C22 C21 C25 O8 -88.8(2) C29 C21 C25 O8 38.9(3) C22 C21 C25 C26 153.75(19) C29 C21 C25 C26 -78.5(3) C22 C21 C25 C24 31.3(2) C29 C21 C25 C24 159.0(2) C23 C24 C25 O8 90.2(2) C39 C24 C25 O8 -155.3(2) C37 C24 C25 O8 -29.7(3) C23 C24 C25 C26 -151.2(2) C39 C24 C25 C26 -36.8(3) C37 C24 C25 C26 88.9(3) C23 C24 C25 C21 -31.0(2) C39 C24 C25 C21 83.4(2) C37 C24 C25 C21 -150.9(2) O8 C25 C26 O10 66.7(2) C21 C25 C26 O10 -171.33(18) C24 C25 C26 O10 -55.0(2) O8 C25 C26 C27 -53.3(2) C21 C25 C26 C27 68.7(2) C24 C25 C26 C27 -175.02(18) O10 C26 C27 C36 167.88(18) C25 C26 C27 C36 -72.9(3) C22 C21 C29 O7 -65.5(2) C25 C21 C29 O7 170.34(19) C22 C21 C29 C38 50.5(3) C25 C21 C29 C38 -73.7(3) C22 C21 C29 C28 174.69(19) C25 C21 C29 C28 50.5(3) C30 C28 C29 O7 26.3(2) C36 C28 C29 O7 -103.9(2) C30 C28 C29 C38 -90.0(2) C36 C28 C29 C38 139.8(2) C30 C28 C29 C21 142.8(2) C36 C28 C29 C21 12.6(3) C36 C28 C30 C31 46.3(3) C29 C28 C30 C31 -89.8(3) C28 C30 C31 C32 -48.3(3) C30 C31 C32 C33 -49.0(3) C30 C31 C32 C35 61.6(3) C35 C32 C33 C40 147.8(4) C31 C32 C33 C40 -97.2(5) C35 C32 C33 C34 -30.6(3) C31 C32 C33 C34 84.4(3) C40 C33 C34 C36 -174.5(4) C32 C33 C34 C36 3.9(3) C33 C32 C35 O9 -69.6(3) C31 C32 C35 O9 173.9(2) C33 C32 C35 C36 45.9(2) C31 C32 C35 C36 -70.5(3) C26 C27 C36 C35 -51.1(3) C26 C27 C36 C28 77.6(3) C26 C27 C36 C34 -163.7(2) O9 C35 C36 C27 -41.0(3) C32 C35 C36 C27 -159.42(19) O9 C35 C36 C28 -171.48(17) C32 C35 C36 C28 70.1(2) O9 C35 C36 C34 75.4(2) C32 C35 C36 C34 -42.9(2) C30 C28 C36 C27 169.5(2) C29 C28 C36 C27 -60.1(3) C30 C28 C36 C35 -58.7(2) C29 C28 C36 C35 71.8(3) C30 C28 C36 C34 50.3(3) C29 C28 C36 C34 -179.3(2) C33 C34 C36 C27 146.3(2) C33 C34 C36 C35 23.9(2) C33 C34 C36 C28 -91.1(2) C4 C3 O1 C2 101.0(2) C1 C2 O1 C3 -99.2(2) C24 C23 O6 C22 101.1(2) C21 C22 O6 C23 -99.1(2)