#------------------------------------------------------------------------------ #$Date: 2024-10-16 01:09:46 +0300 (Wed, 16 Oct 2024) $ #$Revision: 295497 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572874.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_1572874 loop_ _publ_author_name 'Huang, Shisheng' 'Luo, Jilong' 'Chen, Ping' 'Chen, Jiean' 'Wang, Zhaofeng' _publ_section_title ; Three-component modular synthesis of chiral 1,3-dioxoles via Rh-catalyzed carbenic olefination cascade ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC06166G _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_sum 'C24 H20 O4' _chemical_formula_weight 372.40 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-09-12 deposited with the CCDC. 2024-10-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.57076(8) _cell_length_b 7.79768(12) _cell_length_c 42.0452(6) _cell_measurement_reflns_used 7349 _cell_measurement_temperature 105(2) _cell_measurement_theta_max 76.1640 _cell_measurement_theta_min 2.1050 _cell_volume 1826.40(5) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 105(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.972 _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_unetI/netI 0.0338 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_number 9451 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.954 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.348 _diffrn_reflns_theta_min 2.102 _exptl_absorpt_coefficient_mu 0.742 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.354 _exptl_crystal_description block _exptl_crystal_F_000 784 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.171 _refine_diff_density_min -0.173 _refine_diff_density_rms 0.035 _refine_ls_abs_structure_details ; Flack x determined using 1325 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.06(9) _refine_ls_extinction_coef 0.0018(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 256 _refine_ls_number_reflns 3628 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0317 _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^)+(0.0384P)^2^+0.2399P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0792 _refine_ls_wR_factor_ref 0.0803 _reflns_Friedel_coverage 0.654 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.928 _reflns_number_gt 3456 _reflns_number_total 3628 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc06166g2.cif _cod_data_source_block wzf-20230712_auto _cod_database_code 1572874 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL wzf-20230712_auto_a.res in P2(1)2(1)2(1) wzf-20230712_auto.res created by SHELXL-2018/3 at 16:28:31 on 12-Jul-2023 REM Old TITL wzf-20230712_auto in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.097, Rweak 0.024, Alpha 0.003, Orientation as input REM Flack x = 0.324 ( 0.362 ) from Parsons' quotients REM Formula found by SHELXT: C24 O18 CELL 1.54184 5.570758 7.797682 42.045235 90 90 90 ZERR 4 0.000084 0.000124 0.000605 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H O UNIT 96 80 16 L.S. 4 PLAN 5 TEMP -168 fmap 2 acta MORE -1 BOND $H CONF REM REM REM WGHT 0.038409 0.239928 EXTI 0.001759 FVAR 0.70329 O8 3 -1.013094 -0.871917 -0.634367 11.00000 0.03230 0.01688 = 0.03111 0.00413 0.00684 0.00143 O11 3 -1.222876 -0.631682 -0.621310 11.00000 0.03257 0.01706 = 0.03078 0.00388 0.00738 0.00234 O21 3 -0.893189 -0.355038 -0.672047 11.00000 0.05153 0.02112 = 0.03993 0.00447 0.01499 0.00028 O18 3 -0.196234 -0.938709 -0.736458 11.00000 0.03217 0.03090 = 0.03644 -0.00407 0.00788 0.00259 C23 1 -1.264642 -1.023855 -0.486368 11.00000 0.01951 0.01435 = 0.02651 -0.00215 0.00026 0.00229 C4 1 -1.259584 -0.968365 -0.520387 11.00000 0.01974 0.01234 = 0.02858 -0.00095 0.00221 0.00117 C1 1 -1.239376 -0.869495 -0.584867 11.00000 0.02396 0.01555 = 0.02774 0.00111 0.00152 0.00094 C26 1 -1.269180 -1.133360 -0.422442 11.00000 0.02838 0.02166 = 0.02615 -0.00201 0.00094 0.00289 AFIX 43 H26 2 -1.270917 -1.170422 -0.400920 11.00000 -1.20000 AFIX 0 C7 1 -1.230215 -0.814543 -0.619043 11.00000 0.02725 0.01755 = 0.03040 0.00128 0.00229 0.00104 AFIX 13 H7 2 -1.373416 -0.859685 -0.630687 11.00000 -1.20000 AFIX 0 C24 1 -1.082323 -0.978611 -0.465167 11.00000 0.02127 0.02410 = 0.03251 0.00328 -0.00279 -0.00410 AFIX 43 H24 2 -0.953626 -0.909096 -0.472485 11.00000 -1.20000 AFIX 0 C9 1 -0.927559 -0.736571 -0.652280 11.00000 0.02603 0.01883 = 0.02332 0.00206 -0.00320 -0.00255 C2 1 -1.059676 -0.820580 -0.563886 11.00000 0.02482 0.02458 = 0.03326 0.00157 0.00255 -0.00809 AFIX 43 H2 2 -0.929170 -0.753014 -0.571270 11.00000 -1.20000 AFIX 0 C10 1 -1.052063 -0.593241 -0.644634 11.00000 0.02671 0.02021 = 0.02158 0.00134 -0.00078 -0.00098 C5 1 -1.439559 -1.014560 -0.541686 11.00000 0.02044 0.02668 = 0.03022 0.00359 -0.00168 -0.00381 AFIX 43 H5 2 -1.571610 -1.080669 -0.534332 11.00000 -1.20000 AFIX 0 C12 1 -0.736540 -0.781272 -0.674475 11.00000 0.02457 0.02127 = 0.02200 -0.00034 -0.00318 -0.00045 C27 1 -1.452608 -1.179878 -0.442998 11.00000 0.02773 0.02852 = 0.02879 -0.00077 0.00389 -0.00597 AFIX 43 H27 2 -1.580601 -1.249520 -0.435507 11.00000 -1.20000 AFIX 0 C3 1 -1.069340 -0.869534 -0.532310 11.00000 0.02406 0.02423 = 0.03144 -0.00125 -0.00266 -0.00744 AFIX 43 H3 2 -0.944089 -0.835418 -0.518343 11.00000 -1.20000 AFIX 0 C6 1 -1.430381 -0.965969 -0.573583 11.00000 0.02125 0.02520 = 0.03131 0.00185 -0.00332 -0.00279 AFIX 43 H6 2 -1.555541 -0.999106 -0.587646 11.00000 -1.20000 AFIX 0 C28 1 -1.450721 -1.125502 -0.474436 11.00000 0.02296 0.02701 = 0.02729 -0.00304 -0.00048 -0.00597 AFIX 43 H28 2 -1.578520 -1.158035 -0.488126 11.00000 -1.20000 AFIX 0 C25 1 -1.083985 -1.032465 -0.433669 11.00000 0.02603 0.02658 = 0.03198 0.00034 -0.00774 -0.00081 AFIX 43 H25 2 -0.957295 -0.999762 -0.419814 11.00000 -1.20000 AFIX 0 C17 1 -0.596526 -0.658534 -0.689947 11.00000 0.02868 0.02068 = 0.02865 -0.00238 -0.00118 -0.00228 AFIX 43 H17 2 -0.626304 -0.540293 -0.686196 11.00000 -1.20000 AFIX 0 C20 1 -1.049158 -0.413861 -0.654582 11.00000 0.03239 0.01935 = 0.02354 0.00000 -0.00186 0.00021 C16 1 -0.414397 -0.706019 -0.710734 11.00000 0.02927 0.02526 = 0.02948 0.00052 0.00077 -0.00429 AFIX 43 H16 2 -0.320151 -0.620675 -0.720936 11.00000 -1.20000 AFIX 0 C15 1 -0.370235 -0.879015 -0.716589 11.00000 0.02447 0.03016 = 0.02588 -0.00292 -0.00098 0.00199 C14 1 -0.509954 -1.002515 -0.701524 11.00000 0.03222 0.02180 = 0.03012 -0.00202 -0.00114 0.00182 AFIX 43 H14 2 -0.480676 -1.120532 -0.705576 11.00000 -1.20000 AFIX 0 C13 1 -0.690781 -0.955963 -0.680743 11.00000 0.02852 0.02260 = 0.02665 0.00135 -0.00144 -0.00123 AFIX 43 H13 2 -0.784589 -1.041904 -0.670643 11.00000 -1.20000 AFIX 0 C19 1 -0.043406 -0.814975 -0.751147 11.00000 0.02918 0.04079 = 0.03226 0.00252 0.00598 0.00279 AFIX 137 H19A 2 0.075718 -0.873783 -0.764383 11.00000 -1.50000 H19B 2 0.038831 -0.748069 -0.734697 11.00000 -1.50000 H19C 2 -0.139835 -0.738114 -0.764445 11.00000 -1.50000 AFIX 0 C22 1 -1.246854 -0.302297 -0.641864 11.00000 0.03504 0.01966 = 0.03154 0.00246 -0.00277 0.00332 AFIX 137 H22A 2 -1.238919 -0.299953 -0.618584 11.00000 -1.50000 H22B 2 -1.402452 -0.348535 -0.648552 11.00000 -1.50000 H22C 2 -1.228190 -0.185605 -0.650159 11.00000 -1.50000 AFIX 0 HKLF 4 REM wzf-20230712_auto_a.res in P2(1)2(1)2(1) REM wR2 = 0.0803, GooF = S = 1.066, Restrained GooF = 1.066 for all data REM R1 = 0.0317 for 3456 Fo > 4sig(Fo) and 0.0334 for all 3628 data REM 256 parameters refined using 0 restraints END WGHT 0.0382 0.2645 REM Highest difference peak 0.171, deepest hole -0.173, 1-sigma level 0.035 Q1 1 -1.2984 -1.0151 -0.5325 11.00000 0.05 0.17 Q2 1 -1.1856 -0.9089 -0.5256 11.00000 0.05 0.15 Q3 1 -1.3122 -1.1787 -0.4362 11.00000 0.05 0.15 Q4 1 -1.2645 -0.9930 -0.5047 11.00000 0.05 0.15 Q5 1 -0.1776 -0.8941 -0.7160 11.00000 0.05 0.15 ; _shelx_res_checksum 9008 _shelx_hkl_file ; 0 0 2 53.31 2.00 0 0 3 -0.04 0.28 0 0 4 81.77 3.10 0 0 4 93.27 3.48 0 0 5 0.05 0.38 0 0 6 894.48 26.30 0 0 7 0.33 0.56 0 0 8 508.88 15.87 0 0 9 0.53 0.66 0 0 10 4272.46 122.03 0 0 11 0.45 0.95 0 0 12 56.63 3.53 0 0 13 -0.28 0.98 0 0 14 283.94 10.88 0 0 15 -0.33 0.97 0 0 16 157.33 7.53 0 0 17 0.20 1.14 0 0 18 2184.37 65.78 0 0 19 0.24 1.32 0 0 20 2612.59 78.62 0 0 21 -0.28 1.57 0 0 22 691.26 25.03 0 0 23 -0.64 1.34 0 0 24 6.18 2.35 0 0 25 0.14 0.84 0 0 25 -1.84 2.02 0 0 26 26.18 2.47 0 0 26 32.57 4.29 0 0 26 26.85 2.41 0 0 27 0.15 0.96 0 0 27 0.96 1.05 0 0 27 -0.42 2.02 0 0 28 350.37 13.19 0 0 28 373.32 17.57 0 0 28 365.67 12.96 0 0 29 0.60 1.16 0 0 29 -0.69 1.18 0 0 29 -1.89 2.55 0 0 30 118.03 5.99 0 0 30 128.21 9.65 0 0 30 122.18 6.35 0 0 31 0.50 1.19 0 0 31 1.34 1.29 0 0 32 0.69 1.16 0 0 32 -1.65 2.85 0 0 32 2.59 1.48 0 0 33 -3.44 3.45 0 0 33 -0.89 1.38 0 0 33 0.62 1.36 0 0 34 388.09 14.62 0 0 34 414.68 15.39 0 0 35 -0.44 1.43 0 0 35 0.19 1.29 0 0 36 144.27 7.20 0 0 36 144.16 7.65 0 0 37 1.15 1.45 0 0 37 -0.74 2.40 0 0 38 89.88 9.80 0 0 38 76.16 5.36 0 0 39 -2.26 2.44 0 0 39 0.70 1.42 0 0 40 0.46 1.34 0 0 40 1.50 2.70 0 0 41 0.23 1.45 0 0 42 0.66 1.49 0 0 43 0.21 1.49 0 0 44 83.41 5.33 0 0 -45 1.50 2.34 0 0 -46 5.40 2.36 0 0 -47 0.22 1.89 0 0 47 -0.82 1.36 0 0 48 0.59 1.15 0 0 -48 4.36 1.90 0 0 -49 1.24 1.66 0 0 49 -0.40 1.02 0 0 -50 27.20 2.79 0 0 50 22.64 2.12 0 0 -51 0.13 1.15 0 0 51 0.10 0.81 0 0 52 62.02 3.15 0 0 -52 74.43 3.78 0 1 0 0.20 0.53 0 1 1 1611.92 46.54 0 1 -1 1594.24 46.38 0 1 2 60.72 2.11 0 -1 2 61.64 2.09 0 1 2 54.11 2.85 0 1 -2 59.41 2.89 0 1 3 3698.15 103.05 0 1 3 3620.67 101.99 0 -1 3 3573.06 101.99 0 1 4 23.22 1.79 0 1 4 24.02 1.37 0 -1 4 21.88 1.27 0 1 5 59.93 2.51 0 -1 5 50.30 2.37 0 1 6 1227.75 35.60 0 -1 6 1216.41 35.56 0 -1 7 80.71 3.62 0 1 7 89.48 3.75 0 1 8 2201.93 63.25 0 -1 8 2180.46 63.21 0 1 9 1689.02 51.18 0 -1 9 1816.63 51.30 0 -1 9 1762.39 52.09 0 -1 10 209.93 7.91 0 -1 10 205.45 8.51 0 1 10 208.03 7.90 0 -1 11 462.66 15.17 0 -1 11 458.70 15.91 0 1 11 440.21 15.07 0 -1 12 4.58 1.38 0 1 12 5.28 1.35 0 -1 12 6.92 1.39 0 1 13 529.20 17.68 0 -1 13 512.02 18.36 0 -1 13 529.46 17.65 0 -1 14 30.36 3.08 0 -1 14 30.07 2.75 0 1 14 30.65 2.84 0 1 15 280.50 11.00 0 -1 15 264.09 10.95 0 -1 15 280.38 11.71 0 -1 16 79.94 5.48 0 1 16 85.80 5.19 0 -1 16 87.71 5.18 0 1 17 0.84 1.17 0 -1 17 2.06 1.18 0 -1 17 1.53 1.46 0 1 18 16.78 2.53 0 -1 18 15.85 2.43 0 -1 19 338.59 13.95 0 1 19 353.84 14.18 0 1 20 970.64 32.50 0 -1 20 970.03 32.38 0 1 21 167.75 9.04 0 -1 21 168.82 9.11 0 1 22 154.41 9.08 0 -1 22 175.84 9.41 0 -1 23 136.20 8.37 0 1 23 130.97 8.38 0 -1 24 35.47 4.31 0 1 24 22.60 3.64 0 -1 25 58.78 3.82 0 -1 25 63.12 3.83 0 1 25 72.45 6.26 0 -1 25 67.25 6.00 0 1 25 60.66 3.88 0 1 26 137.22 6.10 0 -1 26 136.22 6.49 0 1 26 140.06 9.25 0 -1 26 144.64 6.47 0 1 26 137.58 6.53 0 -1 26 154.92 9.68 0 1 27 73.39 4.15 0 1 27 69.22 4.40 0 -1 27 90.69 7.32 0 -1 27 72.09 4.46 0 -1 27 79.56 4.49 0 1 27 76.06 6.94 0 1 28 180.41 7.85 0 -1 28 169.12 10.97 0 -1 28 161.23 7.60 0 -1 28 172.72 7.58 0 1 28 167.86 7.19 0 1 28 164.51 10.91 0 1 29 37.99 2.98 0 1 29 43.82 5.48 0 1 29 35.92 3.21 0 -1 29 41.72 5.38 0 -1 29 36.21 3.12 0 -1 29 34.94 3.17 0 -1 30 100.11 5.66 0 1 30 114.11 9.14 0 -1 30 91.89 8.34 0 -1 30 96.63 5.46 0 1 30 100.01 5.27 0 1 30 101.42 5.72 0 -1 31 4.05 1.52 0 -1 31 3.67 2.66 0 1 31 3.62 1.31 0 1 31 3.10 1.49 0 1 31 0.53 1.91 0 1 32 8.28 1.93 0 -1 32 3.84 2.79 0 1 32 5.01 3.02 0 -1 32 7.44 1.88 0 1 32 12.39 1.97 0 1 33 367.65 13.76 0 1 33 382.99 14.55 0 -1 33 388.55 14.63 0 1 34 26.13 3.01 0 -1 34 30.57 3.22 0 1 34 25.99 2.76 0 1 35 71.04 5.05 0 1 35 72.62 4.65 0 -1 35 79.65 5.30 0 -1 36 86.59 5.76 0 1 36 92.68 5.34 0 1 36 87.07 5.70 0 1 37 26.29 2.86 0 -1 37 28.94 3.36 0 1 37 34.77 6.30 0 -1 37 30.04 5.87 0 1 37 30.81 3.36 0 -1 38 11.82 4.17 0 -1 38 11.12 2.36 0 1 38 16.01 2.54 0 1 38 15.64 4.50 0 1 38 16.30 2.38 0 -1 39 28.93 5.67 0 -1 39 29.65 3.36 0 1 39 27.32 3.20 0 1 39 32.88 6.04 0 1 39 29.51 2.98 0 1 40 23.88 5.33 0 1 40 22.92 2.98 0 -1 40 24.48 5.30 0 1 41 10.55 2.30 0 -1 42 108.79 6.58 0 1 42 124.34 6.75 0 -1 43 3.44 1.77 0 1 43 2.45 1.56 0 -1 44 50.73 4.20 0 1 -44 61.61 5.05 0 1 44 58.63 4.30 0 -1 -44 56.75 5.10 0 1 45 1.27 1.43 0 -1 -45 0.48 2.22 0 -1 45 1.35 1.35 0 1 -45 2.18 2.20 0 -1 46 76.41 4.76 0 1 -46 76.91 5.45 0 -1 -46 77.74 5.50 0 1 46 71.33 4.58 0 -1 47 40.47 3.38 0 1 -47 52.05 4.26 0 1 47 48.50 3.47 0 -1 -47 48.71 4.18 0 1 -48 1.70 1.71 0 -1 48 2.93 1.35 0 -1 -48 3.03 1.75 0 -1 49 28.04 2.51 0 -1 -49 39.25 3.35 0 1 49 29.97 2.54 0 1 -49 38.24 3.27 0 1 50 0.55 0.97 0 -1 50 2.34 1.09 0 1 -50 3.00 1.47 0 -1 -50 1.60 1.39 0 -1 -51 2.07 1.15 0 1 51 1.58 0.87 0 1 -51 1.07 1.15 0 -1 51 1.30 0.87 0 1 -52 53.64 2.91 0 1 52 44.08 2.52 0 -1 52 41.17 2.43 0 -1 -52 55.14 3.00 0 2 0 476.54 16.30 0 2 1 6345.05 181.12 0 2 -2 2519.82 72.64 0 2 2 2454.67 72.83 0 2 3 2321.39 66.28 0 2 -3 2358.74 68.49 0 -2 3 2354.25 66.17 0 2 3 2308.42 68.65 0 2 4 2978.06 85.06 0 2 -4 2986.90 84.96 0 -2 4 2889.19 82.70 0 2 5 2090.16 61.03 0 2 5 2188.58 63.11 0 -2 5 2201.60 64.15 0 -2 5 2137.79 60.93 0 2 -5 2131.73 62.97 0 2 6 10.03 1.68 0 2 6 8.66 1.07 0 -2 6 8.34 1.02 0 -2 6 7.94 1.79 0 2 -6 10.63 1.82 0 2 7 249.53 9.72 0 2 7 240.23 8.39 0 -2 7 228.57 8.19 0 -2 7 240.49 10.31 0 -2 8 203.18 7.43 0 2 8 197.26 7.52 0 -2 8 205.71 9.30 0 -2 9 492.74 18.13 0 2 9 495.43 16.27 0 -2 9 503.67 16.14 0 2 10 190.08 7.68 0 -2 10 191.34 7.50 0 -2 10 183.33 9.03 0 2 11 2249.25 66.47 0 -2 11 2278.92 66.30 0 2 12 3.66 1.21 0 -2 12 5.80 1.34 0 -2 13 865.11 27.07 0 2 13 842.96 27.22 0 -2 13 823.19 28.35 0 2 14 89.16 5.23 0 -2 14 77.91 5.53 0 -2 14 95.10 5.22 0 2 15 641.01 21.12 0 -2 15 593.91 20.70 0 -2 15 572.51 21.65 0 -2 16 221.40 9.95 0 2 16 233.42 10.21 0 -2 16 228.62 10.98 0 -2 17 618.07 21.53 0 -2 17 603.88 22.52 0 2 17 601.91 21.51 0 -2 18 650.65 22.76 0 -2 18 612.95 23.59 0 2 18 662.11 22.99 0 -2 19 690.17 23.58 0 -2 19 627.11 24.27 0 2 19 646.36 23.50 0 -2 20 152.12 9.27 0 2 20 161.68 8.80 0 -2 20 149.21 8.43 0 2 21 292.08 13.14 0 -2 21 259.76 13.39 0 -2 21 284.84 12.87 0 2 22 0.33 1.42 0 -2 22 0.32 1.50 0 -2 23 15.31 2.86 0 -2 23 15.99 2.10 0 2 23 16.51 3.07 0 2 23 16.36 2.03 0 -2 24 57.24 5.41 0 2 24 46.33 5.04 0 2 24 43.17 3.32 0 -2 24 56.74 3.72 0 2 25 95.51 5.25 0 -2 25 98.54 5.31 0 2 25 85.63 7.16 0 -2 25 99.36 7.49 0 -2 26 307.39 11.88 0 2 26 321.03 15.62 0 2 26 307.31 11.87 0 -2 26 312.28 15.26 0 -2 27 687.48 23.08 0 -2 27 685.40 27.22 0 2 27 695.83 23.12 0 2 27 737.22 28.00 0 2 28 22.87 4.19 0 -2 28 19.56 3.87 0 2 28 18.48 2.42 0 2 28 15.32 1.95 0 2 29 35.39 2.82 0 2 29 29.09 2.97 0 -2 29 24.89 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10.06 2.41 0 -2 -45 10.77 2.55 0 2 45 12.67 2.01 0 -2 45 14.78 2.26 0 -2 -46 3.56 1.97 0 2 -46 3.34 1.92 0 -2 46 1.49 1.40 0 2 46 0.15 1.22 0 -2 47 131.71 6.44 0 2 -47 154.04 7.22 0 -2 -47 150.97 7.20 0 2 47 142.97 6.45 0 2 -48 22.59 2.49 0 2 48 17.66 2.02 0 -2 -48 19.26 2.53 0 -2 48 17.87 2.11 0 -2 -49 59.08 3.67 0 2 -49 60.09 3.66 0 -2 49 49.35 3.18 0 -2 -50 48.43 3.03 0 -2 50 44.16 2.74 0 2 -50 50.12 2.99 0 2 51 1.41 0.78 0 3 0 0.66 1.16 0 -3 1 107.02 7.34 0 3 -1 120.90 6.77 0 3 1 131.22 6.94 0 3 2 1033.08 32.84 0 3 -2 968.81 32.80 0 -3 2 1030.11 34.37 0 3 3 23.32 2.76 0 -3 3 30.86 3.72 0 -3 4 1457.98 46.89 0 3 4 1404.52 44.97 0 3 -4 1489.20 45.14 0 -3 5 224.04 11.26 0 3 5 225.88 10.00 0 3 -5 227.47 10.04 0 -3 6 562.57 21.19 0 3 6 572.18 19.66 0 -3 6 530.21 16.15 0 3 6 544.02 16.47 0 3 -6 572.69 19.69 0 -3 7 -0.32 1.42 0 3 7 0.45 1.15 0 3 7 0.62 0.64 0 3 -7 1.56 1.28 0 -3 7 1.10 0.60 0 3 8 4.67 1.02 0 -3 8 3.55 1.71 0 -3 8 4.39 0.98 0 3 -8 4.40 1.70 0 3 9 1216.75 36.59 0 -3 9 1274.72 40.99 0 3 -9 1224.34 39.11 0 -3 9 1199.77 36.44 0 3 -10 199.24 9.80 0 -3 10 201.07 10.74 0 3 -11 1052.49 34.94 0 -3 11 1057.58 36.28 0 3 -12 76.12 5.82 0 -3 12 80.75 6.43 0 -3 13 72.83 4.36 0 3 -13 74.56 5.75 0 -3 14 7.02 1.48 0 3 14 6.94 1.60 0 3 -14 6.54 2.08 0 -3 15 69.09 4.58 0 3 15 66.77 4.74 0 -3 15 74.07 5.80 0 -3 16 34.94 3.32 0 -3 16 34.24 4.04 0 3 16 32.39 3.35 0 -3 17 0.23 1.11 0 -3 17 1.70 1.37 0 3 17 1.24 1.31 0 3 18 0.80 1.25 0 -3 18 -0.25 1.13 0 -3 18 0.35 1.27 0 -3 19 1277.80 42.43 0 3 19 1226.96 40.59 0 -3 19 1239.92 40.27 0 3 20 35.45 2.88 0 -3 20 36.57 3.91 0 -3 20 37.72 3.01 0 -3 20 37.90 4.54 0 -3 21 471.59 16.31 0 -3 21 483.58 20.21 0 3 21 455.15 16.00 0 -3 22 103.69 5.57 0 3 22 105.11 5.44 0 -3 22 89.77 7.55 0 -3 23 67.54 4.41 0 3 23 61.06 4.12 0 -3 23 64.75 6.39 0 -3 24 95.82 5.51 0 -3 24 83.43 7.50 0 3 24 94.14 5.24 0 3 25 33.56 3.13 0 -3 25 39.79 3.48 0 -3 26 50.83 4.07 0 3 26 52.19 3.94 0 -3 27 1.42 1.47 0 3 27 0.76 1.19 0 3 28 11.42 2.09 0 -3 28 8.32 3.04 0 3 28 9.97 3.02 0 -3 28 13.58 2.41 0 -3 29 26.01 4.80 0 3 29 20.03 2.63 0 3 29 22.89 4.61 0 -3 29 24.89 2.97 0 3 30 37.80 5.61 0 3 30 37.67 3.01 0 -3 30 39.01 3.73 0 -3 30 48.36 6.42 0 3 30 47.81 3.90 0 -3 31 0.45 1.55 0 3 31 0.46 1.08 0 3 31 -0.21 1.29 0 3 31 0.58 2.36 0 -3 31 -0.58 2.52 0 3 32 168.94 12.56 0 -3 32 185.38 8.85 0 -3 32 190.51 13.05 0 3 32 177.94 8.52 0 3 32 167.73 7.53 0 -3 33 -0.23 1.63 0 3 33 0.44 1.35 0 -3 33 -0.62 2.49 0 3 33 1.71 1.26 0 -3 34 179.09 13.09 0 3 34 172.24 12.88 0 3 34 169.59 7.51 0 3 34 165.67 8.33 0 -3 34 181.17 8.74 0 3 35 38.35 3.58 0 -3 35 34.24 3.64 0 3 35 32.53 2.86 0 3 35 28.09 5.47 0 -3 35 36.34 5.84 0 3 36 79.68 8.60 0 3 36 72.88 5.05 0 -3 36 74.58 5.31 0 3 36 75.54 4.44 0 -3 36 78.80 8.63 0 -3 37 133.45 7.25 0 3 -37 116.89 6.94 0 3 37 120.55 5.93 0 3 37 133.15 6.99 0 3 -38 245.24 10.84 0 3 38 229.84 9.36 0 3 38 265.90 10.74 0 -3 38 240.14 10.70 0 3 -39 99.71 6.12 0 3 39 104.79 5.93 0 -3 -39 101.41 6.42 0 -3 39 92.32 5.84 0 3 39 87.04 4.77 0 -3 -40 21.68 3.09 0 3 40 16.04 1.96 0 -3 40 24.64 2.98 0 3 40 20.27 2.71 0 3 -40 17.36 2.86 0 3 41 0.38 1.43 0 -3 41 0.82 1.48 0 3 -41 1.03 1.63 0 -3 -41 2.18 1.97 0 -3 -42 45.27 4.02 0 3 -42 45.07 3.94 0 -3 42 45.21 3.81 0 3 42 55.54 3.95 0 3 43 39.94 3.27 0 -3 43 38.05 3.38 0 -3 -43 37.02 3.57 0 3 -43 35.36 3.42 0 3 44 122.09 6.02 0 3 -44 118.15 6.06 0 -3 -44 129.61 6.41 0 -3 44 105.97 5.88 0 3 -45 92.34 4.90 0 -3 45 84.45 4.85 0 -3 -45 90.39 5.06 0 3 45 90.77 4.85 0 3 -46 11.80 1.76 0 3 46 12.21 1.76 0 -3 -46 9.51 1.75 0 3 47 24.02 2.23 0 3 48 17.34 1.81 0 3 49 47.84 2.73 0 -4 0 703.04 28.39 0 4 0 747.82 26.24 0 4 -1 2.09 1.44 0 -4 -1 -0.44 2.03 0 4 1 1.74 1.40 0 -4 1 -0.43 1.87 0 -4 2 82.33 7.17 0 4 2 78.22 5.85 0 4 -2 80.31 6.05 0 -4 3 931.34 33.97 0 4 3 972.39 31.72 0 4 -3 862.48 31.65 0 -4 4 1341.26 45.77 0 4 4 1323.26 42.95 0 4 -4 1312.42 43.48 0 4 -5 64.09 5.62 0 -4 5 68.38 6.45 0 4 5 64.99 5.28 0 4 6 21.68 3.12 0 -4 6 24.34 4.03 0 4 -6 18.38 3.17 0 -4 7 3.97 2.19 0 -4 8 578.01 24.07 0 -4 9 291.25 15.18 0 4 -10 8.44 2.17 0 -4 10 4.56 2.32 0 4 -11 97.39 6.84 0 -4 11 94.15 7.92 0 -4 12 93.74 7.91 0 4 -12 95.44 6.87 0 -4 13 81.40 7.49 0 4 -13 87.68 6.54 0 4 14 9.71 1.65 0 4 -14 12.04 2.56 0 4 15 529.39 17.85 0 -4 16 0.40 1.30 0 4 16 0.77 1.13 0 4 17 51.30 3.67 0 -4 17 60.96 3.99 0 -4 17 51.87 5.47 0 4 18 87.40 4.97 0 -4 18 89.48 5.07 0 -4 18 79.90 6.98 0 4 19 49.75 3.67 0 -4 19 50.06 3.75 0 -4 19 46.46 5.32 0 4 20 497.65 17.59 0 -4 20 512.66 17.75 0 -4 20 511.40 21.98 0 4 21 25.53 2.71 0 -4 21 28.42 3.00 0 -4 21 30.80 4.54 0 4 22 100.53 5.69 0 -4 22 98.77 5.76 0 -4 22 104.78 8.44 0 -4 23 6.77 2.41 0 4 23 10.82 2.04 0 -4 23 9.29 2.14 0 -4 24 75.47 7.33 0 4 24 80.20 5.00 0 -4 24 71.09 4.97 0 -4 25 181.24 8.78 0 4 25 199.54 8.87 0 -4 25 181.17 11.96 0 -4 26 14.21 2.54 0 4 26 18.59 2.58 0 4 27 237.02 10.29 0 -4 27 235.32 10.49 0 4 28 6.04 1.89 0 -4 28 6.12 2.18 0 4 29 8.10 1.98 0 -4 29 8.26 2.12 0 -4 30 19.44 2.91 0 4 30 15.24 2.47 0 4 31 5.25 1.44 0 -4 31 4.41 1.80 0 4 31 5.55 1.92 0 4 32 117.16 5.73 0 -4 32 128.33 7.07 0 -4 -32 123.43 6.73 0 4 32 121.70 6.82 0 -4 33 40.28 3.93 0 4 33 45.24 3.99 0 -4 -33 39.21 3.68 0 4 34 10.49 2.15 0 -4 34 9.41 2.30 0 -4 -34 10.58 2.20 0 -4 -35 6.71 1.98 0 -4 35 5.51 1.97 0 4 35 7.74 2.01 0 4 36 514.19 17.68 0 -4 36 471.81 17.48 0 -4 -36 456.02 16.91 0 -4 37 880.41 19.41 0 4 37 912.84 19.44 0 4 38 96.68 5.69 0 4 39 68.96 4.60 0 4 40 0.71 1.28 0 4 41 47.70 3.62 0 4 42 69.34 4.28 0 4 43 4.44 1.38 0 4 44 69.92 4.08 0 4 45 0.81 1.04 0 4 46 1.21 0.87 0 4 47 76.84 3.63 0 4 48 0.27 0.54 0 -5 0 0.61 2.17 0 5 0 0.37 1.27 0 5 1 3.23 1.01 0 -5 -1 2.46 2.21 0 5 -1 5.63 1.95 0 5 1 2.97 1.70 0 -5 1 4.81 2.91 0 5 2 107.10 7.67 0 -5 2 92.81 8.93 0 5 -2 98.46 7.39 0 -5 -2 108.42 9.82 0 5 2 93.00 4.69 0 5 3 9.65 1.42 0 5 -3 13.07 2.74 0 5 3 8.26 2.38 0 -5 -3 10.87 1.78 0 -5 3 5.28 2.70 0 -5 -3 8.93 3.17 0 -5 -4 2.67 1.35 0 5 -4 1.57 1.53 0 5 4 2.19 0.97 0 5 4 0.38 1.30 0 -5 -4 3.89 2.43 0 -5 4 1.16 2.18 0 5 -5 507.89 16.93 0 -5 -5 508.29 17.32 0 -5 -5 509.91 25.14 0 -5 5 524.32 24.00 0 5 -5 515.62 21.35 0 5 5 498.96 16.61 0 -5 -6 68.13 4.20 0 -5 6 69.81 7.51 0 5 -6 62.23 3.84 0 5 -6 58.58 5.89 0 5 6 67.53 3.72 0 5 -7 24.92 3.92 0 5 -7 19.72 2.12 0 -5 7 14.53 3.54 0 5 7 15.66 1.79 0 -5 -7 21.30 2.34 0 -5 -8 83.24 4.81 0 5 -8 87.75 4.67 0 -5 8 88.60 8.56 0 5 -8 86.09 7.29 0 5 8 77.94 4.22 0 -5 9 442.40 22.31 0 5 9 451.42 15.69 0 5 -9 495.21 16.31 0 5 -9 485.52 20.86 0 -5 -9 487.15 16.53 0 -5 -10 158.46 7.17 0 5 -10 157.05 10.33 0 5 10 153.30 6.55 0 5 -10 151.79 6.88 0 -5 10 143.79 11.30 0 -5 -11 202.43 8.61 0 5 -11 204.67 8.44 0 -5 11 215.48 13.83 0 5 11 199.28 8.06 0 5 -12 141.48 6.62 0 5 12 136.97 6.21 0 -5 13 379.93 19.96 0 5 14 6.19 1.80 0 5 15 814.59 26.73 0 -5 16 81.76 7.51 0 5 16 82.89 5.20 0 -5 17 12.21 3.09 0 5 17 10.43 2.04 0 5 18 73.02 4.84 0 -5 18 70.16 6.95 0 -5 19 43.47 5.53 0 5 19 53.98 4.10 0 5 20 77.27 5.08 0 -5 20 65.11 6.92 0 5 21 0.21 1.25 0 -5 21 0.51 1.46 0 -5 22 22.14 4.10 0 5 22 21.91 2.90 0 5 23 53.51 4.34 0 -5 23 51.35 6.27 0 5 24 287.20 11.94 0 -5 24 271.53 15.53 0 5 25 24.93 3.01 0 -5 25 14.68 3.45 0 5 26 8.16 2.15 0 5 27 -0.46 1.67 0 5 28 58.07 4.64 0 5 29 175.59 8.66 0 5 30 4.72 1.87 0 5 31 362.34 14.25 0 5 32 18.13 2.72 0 5 33 1.89 1.59 0 5 34 40.02 3.65 0 5 35 38.64 3.50 0 5 36 64.98 4.47 0 5 37 1.40 1.31 0 5 38 486.01 16.89 0 5 39 332.80 12.27 0 5 40 68.19 4.09 0 5 41 61.96 3.76 0 5 42 16.57 1.84 0 5 43 3.13 1.01 0 5 44 3.02 0.94 0 5 45 0.28 0.59 0 -6 0 1063.89 43.09 0 -6 0 1021.67 32.85 0 6 0 1020.31 31.90 0 -6 -1 23.24 5.43 0 -6 -1 18.29 2.58 0 -6 1 18.89 2.61 0 -6 1 18.59 4.84 0 6 1 17.57 2.11 0 6 -1 18.22 2.16 0 -6 -2 362.90 13.77 0 -6 -2 335.02 20.94 0 6 2 353.50 12.77 0 -6 2 324.24 20.21 0 6 -2 360.02 13.01 0 6 3 0.88 1.04 0 6 -3 1.55 1.02 0 -6 -3 1.62 1.44 0 -6 3 -0.76 2.46 0 -6 -3 -0.82 2.66 0 6 -4 52.99 3.61 0 6 4 39.67 3.12 0 -6 -4 52.83 7.79 0 -6 -4 49.50 3.98 0 -6 4 48.13 7.11 0 -6 5 0.74 2.27 0 -6 -5 4.86 1.66 0 6 5 5.11 1.25 0 -6 -5 0.83 2.55 0 -6 -6 36.42 3.42 0 6 6 34.80 2.85 0 -6 -6 35.40 6.64 0 -6 6 32.32 6.18 0 6 7 113.80 5.58 0 -6 -7 115.75 11.69 0 -6 7 96.92 10.08 0 -6 -7 111.21 6.21 0 -6 -8 203.87 9.35 0 -6 -8 206.48 16.22 0 6 8 211.50 8.66 0 6 -8 225.58 9.08 0 -6 8 212.82 14.97 0 -6 -9 7.80 3.75 0 -6 -9 2.60 1.50 0 -6 9 3.58 2.90 0 6 -9 3.53 1.32 0 6 9 5.96 1.44 0 -6 -10 111.13 6.23 0 -6 10 103.01 10.23 0 -6 -10 128.45 12.41 0 6 10 109.66 5.56 0 -6 -11 75.75 9.73 0 -6 11 68.04 8.32 0 -6 12 160.80 12.85 0 -6 -12 148.30 13.69 0 6 13 11.23 2.32 0 6 14 74.91 5.10 0 -6 15 455.01 22.09 0 6 15 511.67 18.14 0 -6 16 366.43 18.93 0 6 16 401.52 15.15 0 6 17 455.64 16.72 0 -6 17 414.63 20.51 0 6 18 19.79 2.77 0 6 19 565.83 20.21 0 6 20 72.18 5.13 0 6 21 375.03 14.75 0 6 22 34.89 3.55 0 6 23 204.25 9.57 0 6 24 84.17 5.56 0 6 25 50.03 4.20 0 6 26 48.47 4.14 0 6 27 17.03 2.62 0 6 28 2.74 1.63 0 6 29 0.20 1.50 0 6 30 18.36 2.50 0 6 31 6.43 1.85 0 6 32 -0.18 1.17 0 6 33 18.56 2.38 0 6 34 31.54 2.85 0 6 35 92.92 4.98 0 6 36 44.75 3.17 0 6 37 0.25 0.95 0 6 38 116.20 5.26 0 6 39 276.06 9.74 0 6 40 13.78 1.50 0 6 41 67.19 3.15 0 -7 0 -0.23 1.41 0 -7 0 -1.78 2.54 0 7 0 -0.15 0.96 0 -7 1 7.90 3.68 0 -7 -1 8.07 3.63 0 -7 -1 9.64 2.29 0 7 1 8.67 1.59 0 7 -1 9.10 1.66 0 -7 1 7.41 2.08 0 7 -2 5.55 1.44 0 -7 2 4.34 2.65 0 -7 2 2.33 1.65 0 -7 -2 1.80 2.58 0 7 2 5.88 1.45 0 -7 -2 3.43 1.70 0 -7 -3 31.73 6.58 0 7 3 36.35 2.97 0 -7 3 39.02 3.80 0 -7 3 27.38 6.08 0 7 -3 36.52 3.03 0 -7 -3 35.44 3.61 0 -7 4 1.69 2.23 0 -7 4 1.17 1.43 0 7 4 0.31 0.92 0 7 -4 -0.31 0.98 0 -7 -4 0.91 2.20 0 -7 -4 -0.22 1.33 0 -7 -5 49.58 4.14 0 -7 5 54.14 4.39 0 -7 -5 47.59 7.85 0 -7 5 49.63 7.56 0 7 5 50.64 3.54 0 7 -5 50.44 3.55 0 -7 -6 13.91 2.38 0 -7 -6 10.16 3.88 0 -7 6 6.87 2.12 0 -7 6 14.67 4.33 0 -7 7 115.20 11.49 0 -7 7 121.94 7.03 0 -7 -7 126.62 6.84 0 -7 -7 101.21 11.59 0 -7 -8 1.28 1.45 0 -7 -8 0.93 2.25 0 -7 8 -0.80 1.92 0 -7 8 -0.24 1.55 0 -7 9 0.79 2.08 0 -7 -9 0.93 2.25 0 -7 -10 111.79 12.22 0 7 10 123.12 6.86 0 7 11 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1.85 -6 -1 -10 14.31 2.08 -6 -1 -10 15.30 1.58 -6 -1 -10 15.26 1.95 -6 -1 -9 9.36 1.88 -6 -1 -9 7.29 1.17 -6 -1 -9 11.46 1.77 -6 -1 -8 5.30 1.70 -6 -1 -8 8.25 1.60 -6 -1 -7 11.86 2.10 -6 -1 -7 6.99 1.62 -6 -1 -6 65.20 4.08 -6 -1 -6 67.12 4.41 -6 -1 -5 93.60 4.96 -6 -1 -5 87.03 5.25 -6 -1 -4 89.69 4.80 -6 -1 -4 84.16 5.25 -6 -1 -3 42.56 3.24 -6 -1 -3 43.86 3.74 -6 -1 -2 66.39 4.11 -6 -1 -2 62.18 4.51 -6 -1 -1 77.10 5.03 -6 -1 0 249.38 10.46 -6 -1 1 64.07 4.53 -6 1 -2 70.77 4.35 -6 1 -3 47.24 3.38 -6 1 -4 93.82 4.98 -6 1 -5 96.13 5.01 -6 -1 5 85.86 5.30 -6 1 -6 74.18 4.33 -6 -1 6 67.14 4.53 -6 -1 7 9.76 2.03 -6 1 -7 10.85 1.84 -6 -1 8 6.62 1.70 -6 1 -8 6.48 1.51 -6 -1 9 12.73 2.09 -6 1 -9 11.88 1.78 -6 1 -10 14.26 1.97 -6 -1 10 17.75 2.32 -6 1 -11 15.09 1.91 -6 -1 11 15.93 2.16 -6 -1 12 18.28 2.21 -6 1 -12 22.50 2.23 -6 -1 13 28.01 2.52 -6 1 -13 28.03 2.49 -6 1 -14 18.10 2.06 -6 1 -15 5.35 1.31 -6 1 -16 38.42 2.84 -6 1 -17 38.63 2.79 -6 1 -18 7.08 1.32 -6 1 -19 11.45 1.58 -6 1 -20 23.11 2.02 -6 1 -21 27.79 2.18 -6 1 -22 25.34 1.96 -6 1 -23 6.44 1.07 -6 1 -24 3.57 0.82 -6 1 -25 18.60 1.44 -6 1 -26 27.65 1.69 -6 -2 -25 3.08 0.62 -6 -2 -24 4.58 0.72 -6 -2 -23 37.09 2.03 -6 -2 -22 9.71 1.07 -6 -2 -22 6.71 0.89 -6 -2 -21 40.50 2.26 -6 -2 -21 38.74 2.20 -6 -2 -20 17.78 1.52 -6 -2 -20 18.96 1.55 -6 -2 -19 15.03 1.46 -6 -2 -19 13.21 1.39 -6 -2 -18 10.15 1.27 -6 -2 -18 10.95 1.33 -6 -2 -17 6.16 1.12 -6 -2 -17 6.82 1.14 -6 -2 -16 26.22 2.02 -6 -2 -16 34.12 2.31 -6 -2 -15 31.02 2.22 -6 -2 -15 31.65 2.21 -6 -2 -15 37.46 2.49 -6 -2 -14 3.18 1.12 -6 -2 -14 4.24 1.01 -6 -2 -14 3.99 1.05 -6 -2 -13 58.70 3.21 -6 -2 -13 58.25 3.42 -6 -2 -12 5.63 1.36 -6 -2 -12 6.49 1.16 -6 -2 -12 8.17 1.31 -6 -2 -11 26.37 1.99 -6 -2 -11 28.31 2.24 -6 -2 -10 10.79 1.80 -6 -2 -10 9.20 1.23 -6 -2 -10 11.74 1.53 -6 -2 -9 10.27 1.79 -6 -2 -9 10.36 1.28 -6 -2 -9 8.69 1.42 -6 -2 -8 10.20 1.87 -6 -2 -8 7.48 1.13 -6 -2 -8 7.96 1.39 -6 -2 -7 5.56 1.63 -6 -2 -7 6.73 1.37 -6 -2 -6 24.66 2.24 -6 -2 -6 24.58 2.64 -6 -2 -5 65.22 4.27 -6 -2 -4 166.44 7.65 -6 -2 -3 142.77 6.98 -6 -2 -2 331.99 12.62 -6 -2 -1 17.18 2.55 -6 -2 0 16.34 2.51 -6 -2 1 33.87 3.37 -6 2 -2 338.25 11.74 -6 2 -3 159.57 6.60 -6 2 -4 159.74 6.59 -6 2 -5 60.13 3.49 -6 -2 5 58.76 4.16 -6 2 -6 26.72 2.40 -6 2 -6 24.85 2.15 -6 -2 6 22.79 2.65 -6 -2 7 6.35 1.77 -6 2 -7 4.27 1.18 -6 2 -7 5.30 1.14 -6 -2 8 8.28 1.81 -6 2 -8 7.51 1.39 -6 2 -8 9.96 1.38 -6 -2 9 10.74 1.87 -6 2 -9 9.83 1.48 -6 2 -9 8.97 1.35 -6 -2 10 11.66 1.91 -6 2 -10 12.62 1.62 -6 2 -10 10.78 1.42 -6 2 -11 32.33 2.46 -6 2 -11 31.42 2.27 -6 -2 11 29.60 2.68 -6 -2 12 5.27 1.47 -6 2 -12 6.18 1.26 -6 2 -12 8.96 1.32 -6 2 -13 73.62 3.78 -6 2 -13 67.22 3.51 -6 -2 13 66.45 3.77 -6 -2 14 3.77 1.22 -6 2 -14 5.55 1.17 -6 2 -14 3.66 0.93 -6 -2 15 31.64 2.36 -6 2 -15 35.47 2.46 -6 2 -15 31.63 2.16 -6 2 -16 34.49 2.39 -6 2 -17 6.98 1.20 -6 2 -18 10.45 1.35 -6 2 -19 18.10 1.61 -6 2 -20 16.71 1.47 -6 2 -21 43.03 2.35 -6 2 -22 9.03 1.00 -6 -3 -22 13.05 1.00 -6 -3 -21 2.26 0.58 -6 -3 -20 13.94 1.19 -6 -3 -19 14.33 1.25 -6 -3 -18 21.76 1.57 -6 -3 -17 33.36 2.00 -6 -3 -16 28.64 1.86 -6 -3 -15 1.27 0.67 -6 -3 -15 0.66 0.61 -6 -3 -14 5.62 0.99 -6 -3 -14 4.15 0.93 -6 -3 -13 18.55 1.53 -6 -3 -13 17.96 1.64 -6 -3 -12 26.22 1.85 -6 -3 -12 25.89 2.11 -6 -3 -11 6.09 1.34 -6 -3 -11 5.19 0.92 -6 -3 -10 2.89 1.19 -6 -3 -10 3.62 0.86 -6 -3 -9 8.07 1.57 -6 -3 -9 8.38 1.12 -6 -3 -8 24.02 1.76 -6 -3 -8 29.58 2.50 -6 -3 -7 9.53 1.71 -6 -3 -6 20.71 2.34 -6 -3 -5 147.85 6.66 -6 -3 -4 24.37 2.60 -6 -3 -3 109.91 5.64 -6 -3 -2 9.68 1.89 -6 -3 -1 34.60 3.09 -6 -3 0 68.50 4.29 -6 -3 0 69.37 3.20 -6 -3 1 29.65 2.84 -6 -3 1 28.84 1.90 -6 -3 2 10.46 2.10 -6 -3 2 13.76 1.39 -6 3 -3 117.00 5.14 -6 -3 3 110.14 4.47 -6 3 -4 23.13 2.22 -6 -3 4 34.32 2.09 -6 3 -5 160.92 6.40 -6 -3 5 157.35 6.94 -6 -3 5 151.20 5.69 -6 3 -6 18.86 1.94 -6 -3 6 17.27 2.20 -6 -3 6 19.97 1.54 -6 -3 7 7.84 1.64 -6 3 -7 9.60 1.39 -6 -3 7 11.26 1.17 -6 3 -8 27.27 2.14 -6 -3 8 28.82 2.53 -6 -3 8 26.00 1.74 -6 -3 9 8.53 1.63 -6 3 -9 8.38 1.32 -6 -3 9 9.62 1.08 -6 -3 10 4.44 1.31 -6 3 -10 4.82 1.06 -6 -3 11 6.36 1.45 -6 3 -11 5.47 1.08 -6 3 -12 30.91 2.20 -6 -3 12 31.27 2.32 -6 3 -13 21.16 1.80 -6 -3 13 21.07 1.87 -6 -3 14 5.14 1.06 -6 3 -14 4.20 0.90 -6 3 -15 0.08 0.65 -6 3 -16 30.77 2.02 -6 3 -17 33.15 2.02 -6 3 -18 23.01 1.61 -6 -4 -11 46.85 2.48 -6 -4 -10 44.25 2.49 -6 -4 -9 18.21 1.68 -6 -4 -8 12.59 1.53 -6 -4 -7 20.94 1.94 -6 -4 -7 17.70 1.30 -6 -4 -6 26.64 2.17 -6 -4 -6 24.31 1.55 -6 -4 -5 8.84 1.56 -6 -4 -5 8.31 0.95 -6 -4 -4 9.63 1.59 -6 -4 -4 7.08 0.91 -6 -4 -3 17.84 2.01 -6 -4 -3 15.87 1.31 -6 -4 -2 27.84 2.45 -6 -4 -2 29.57 1.81 -6 -4 -1 50.35 3.29 -6 -4 -1 52.47 2.54 -6 -4 0 24.22 2.33 -6 -4 0 29.26 1.81 -6 -4 1 44.07 3.16 -6 -4 1 55.92 2.61 -6 -4 2 26.15 1.69 -6 -4 3 13.84 1.21 -6 -4 4 7.90 0.95 -6 -4 5 10.87 1.59 -6 4 -5 10.59 1.31 -6 -4 5 10.72 1.08 -6 4 -6 29.01 2.03 -6 -4 6 28.63 2.31 -6 -4 6 26.35 1.67 -6 4 -7 20.17 1.68 -6 -4 7 21.46 1.42 -6 -4 8 12.51 1.53 -6 4 -8 13.67 1.41 -6 -4 8 12.13 1.10 -6 4 -9 20.45 1.65 -6 -4 9 19.33 1.77 -6 4 -10 48.49 2.61 -6 -4 10 44.40 2.60 -6 4 -11 53.03 2.70 -6 -4 11 51.17 2.70 -6 4 -12 9.91 1.14 -6 4 -13 9.11 1.04 -6 4 -14 17.95 1.39 -6 4 -15 44.47 2.23 -6 -5 0 43.87 2.40 -6 -5 1 20.36 1.62 0 0 0 0.00 0.00 TITL wzf-20230712_auto in P2(1)2(1)2(1) REM P2(1)2(1)2(1) (#19 in standard setting) CELL 1.54184 5.570758 7.797682 42.045235 90.0000 90.0000 90.0000 ZERR 51.00 0.000084 0.000124 0.000605 0.0000 0.0000 0.0000 LATT -1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z+1/2 SYMM x+1/2,-y+1/2,-z SFAC C H O UNIT 51.00 51.00 51.00 REM CrysAlisPro recorded range (K): Min=99.1; max=110.2; aver:104.7 TEMP -168 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 88279 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O8 O -1.0131(2) -0.87192(17) -0.63437(3) 0.0268(3) Uani 1 1 d . . . . . O11 O -1.2229(2) -0.63168(16) -0.62131(3) 0.0268(3) Uani 1 1 d . . . . . O21 O -0.8932(3) -0.35504(18) -0.67205(4) 0.0375(4) Uani 1 1 d . . . . . O18 O -0.1962(3) -0.93871(19) -0.73646(4) 0.0332(3) Uani 1 1 d . . . . . C23 C -1.2646(3) -1.0239(2) -0.48637(4) 0.0201(4) Uani 1 1 d . . . . . C4 C -1.2596(3) -0.9684(2) -0.52039(4) 0.0202(4) Uani 1 1 d . . . . . C1 C -1.2394(3) -0.8695(2) -0.58487(4) 0.0224(4) Uani 1 1 d . . . . . C26 C -1.2692(3) -1.1334(2) -0.42244(4) 0.0254(4) Uani 1 1 d . . . . . H26 H -1.270917 -1.170422 -0.400920 0.030 Uiso 1 1 calc R U . . . C7 C -1.2302(4) -0.8145(2) -0.61904(5) 0.0251(4) Uani 1 1 d . . . . . H7 H -1.373416 -0.859685 -0.630687 0.030 Uiso 1 1 calc R U . . . C24 C -1.0823(3) -0.9786(2) -0.46517(5) 0.0260(4) Uani 1 1 d . . . . . H24 H -0.953626 -0.909096 -0.472485 0.031 Uiso 1 1 calc R U . . . C9 C -0.9276(3) -0.7366(2) -0.65228(4) 0.0227(4) Uani 1 1 d . . . . . C2 C -1.0597(4) -0.8206(2) -0.56389(5) 0.0276(4) Uani 1 1 d . . . . . H2 H -0.929170 -0.753014 -0.571270 0.033 Uiso 1 1 calc R U . . . C10 C -1.0521(3) -0.5932(2) -0.64463(4) 0.0228(4) Uani 1 1 d . . . . . C5 C -1.4396(3) -1.0146(3) -0.54169(4) 0.0258(4) Uani 1 1 d . . . . . H5 H -1.571610 -1.080669 -0.534332 0.031 Uiso 1 1 calc R U . . . C12 C -0.7365(3) -0.7813(2) -0.67448(4) 0.0226(4) Uani 1 1 d . . . . . C27 C -1.4526(4) -1.1799(3) -0.44300(4) 0.0283(4) Uani 1 1 d . . . . . H27 H -1.580601 -1.249520 -0.435507 0.034 Uiso 1 1 calc R U . . . C3 C -1.0693(4) -0.8695(3) -0.53231(5) 0.0266(4) Uani 1 1 d . . . . . H3 H -0.944089 -0.835418 -0.518343 0.032 Uiso 1 1 calc R U . . . C6 C -1.4304(3) -0.9660(2) -0.57358(5) 0.0259(4) Uani 1 1 d . . . . . H6 H -1.555541 -0.999106 -0.587646 0.031 Uiso 1 1 calc R U . . . C28 C -1.4507(3) -1.1255(3) -0.47444(4) 0.0258(4) Uani 1 1 d . . . . . H28 H -1.578520 -1.158035 -0.488126 0.031 Uiso 1 1 calc R U . . . C25 C -1.0840(3) -1.0325(2) -0.43367(5) 0.0282(4) Uani 1 1 d . . . . . H25 H -0.957295 -0.999762 -0.419814 0.034 Uiso 1 1 calc R U . . . C17 C -0.5965(3) -0.6585(2) -0.68995(4) 0.0260(4) Uani 1 1 d . . . . . H17 H -0.626304 -0.540293 -0.686196 0.031 Uiso 1 1 calc R U . . . C20 C -1.0492(4) -0.4139(2) -0.65458(4) 0.0251(4) Uani 1 1 d . . . . . C16 C -0.4144(4) -0.7060(3) -0.71073(5) 0.0280(4) Uani 1 1 d . . . . . H16 H -0.320151 -0.620675 -0.720936 0.034 Uiso 1 1 calc R U . . . C15 C -0.3702(4) -0.8790(3) -0.71659(4) 0.0268(4) Uani 1 1 d . . . . . C14 C -0.5100(4) -1.0025(3) -0.70152(4) 0.0280(4) Uani 1 1 d . . . . . H14 H -0.480676 -1.120532 -0.705576 0.034 Uiso 1 1 calc R U . . . C13 C -0.6908(4) -0.9560(2) -0.68074(4) 0.0259(4) Uani 1 1 d . . . . . H13 H -0.784589 -1.041904 -0.670643 0.031 Uiso 1 1 calc R U . . . C19 C -0.0434(4) -0.8150(3) -0.75115(5) 0.0341(5) Uani 1 1 d . . . . . H19A H 0.075718 -0.873783 -0.764383 0.051 Uiso 1 1 calc R U . . . H19B H 0.038831 -0.748069 -0.734697 0.051 Uiso 1 1 calc R U . . . H19C H -0.139835 -0.738114 -0.764445 0.051 Uiso 1 1 calc R U . . . C22 C -1.2469(4) -0.3023(2) -0.64186(5) 0.0287(4) Uani 1 1 d . . . . . H22A H -1.238919 -0.299953 -0.618584 0.043 Uiso 1 1 calc R U . . . H22B H -1.402452 -0.348535 -0.648552 0.043 Uiso 1 1 calc R U . . . H22C H -1.228190 -0.185605 -0.650159 0.043 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 O8 0.0323(7) 0.0169(6) 0.0311(6) 0.0041(5) 0.0068(6) 0.0014(6) O11 0.0326(7) 0.0171(6) 0.0308(6) 0.0039(5) 0.0074(6) 0.0023(6) O21 0.0515(9) 0.0211(7) 0.0399(8) 0.0045(6) 0.0150(7) 0.0003(7) O18 0.0322(8) 0.0309(7) 0.0364(7) -0.0041(6) 0.0079(6) 0.0026(6) C23 0.0195(8) 0.0144(8) 0.0265(8) -0.0022(6) 0.0003(7) 0.0023(7) C4 0.0197(8) 0.0123(7) 0.0286(9) -0.0010(6) 0.0022(7) 0.0012(7) C1 0.0240(8) 0.0155(7) 0.0277(9) 0.0011(7) 0.0015(7) 0.0009(7) C26 0.0284(9) 0.0217(8) 0.0262(8) -0.0020(7) 0.0009(7) 0.0029(8) C7 0.0273(9) 0.0175(8) 0.0304(9) 0.0013(7) 0.0023(8) 0.0010(7) C24 0.0213(9) 0.0241(9) 0.0325(10) 0.0033(7) -0.0028(7) -0.0041(8) C9 0.0260(9) 0.0188(8) 0.0233(8) 0.0021(7) -0.0032(7) -0.0025(7) C2 0.0248(9) 0.0246(9) 0.0333(9) 0.0016(8) 0.0026(8) -0.0081(7) C10 0.0267(9) 0.0202(9) 0.0216(8) 0.0013(7) -0.0008(7) -0.0010(7) C5 0.0204(9) 0.0267(9) 0.0302(9) 0.0036(8) -0.0017(8) -0.0038(8) C12 0.0246(9) 0.0213(8) 0.0220(8) -0.0003(7) -0.0032(7) -0.0005(7) C27 0.0277(9) 0.0285(10) 0.0288(9) -0.0008(8) 0.0039(8) -0.0060(8) C3 0.0241(9) 0.0242(9) 0.0314(9) -0.0012(7) -0.0027(8) -0.0074(8) C6 0.0212(8) 0.0252(9) 0.0313(9) 0.0018(7) -0.0033(8) -0.0028(7) C28 0.0230(9) 0.0270(9) 0.0273(8) -0.0030(8) -0.0005(7) -0.0060(8) C25 0.0260(9) 0.0266(10) 0.0320(10) 0.0003(8) -0.0077(8) -0.0008(8) C17 0.0287(9) 0.0207(9) 0.0287(9) -0.0024(7) -0.0012(8) -0.0023(8) C20 0.0324(10) 0.0194(9) 0.0235(8) 0.0000(7) -0.0019(8) 0.0002(7) C16 0.0293(10) 0.0253(9) 0.0295(9) 0.0005(8) 0.0008(8) -0.0043(8) C15 0.0245(9) 0.0302(10) 0.0259(9) -0.0029(8) -0.0010(7) 0.0020(8) C14 0.0322(10) 0.0218(9) 0.0301(9) -0.0020(8) -0.0011(8) 0.0018(8) C13 0.0285(10) 0.0226(9) 0.0267(9) 0.0014(7) -0.0014(8) -0.0012(7) C19 0.0292(10) 0.0408(12) 0.0323(10) 0.0025(9) 0.0060(9) 0.0028(8) C22 0.0350(10) 0.0197(8) 0.0315(9) 0.0025(7) -0.0028(8) 0.0033(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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 O8 C7 107.22(14) . . ? C10 O11 C7 106.26(14) . . ? C15 O18 C19 117.32(16) . . ? C24 C23 C28 116.96(16) . . ? C24 C23 C4 121.60(16) . . ? C28 C23 C4 121.43(16) . . ? C5 C4 C3 117.16(17) . . ? C5 C4 C23 121.82(15) . . ? C3 C4 C23 121.01(16) . . ? C6 C1 C2 119.02(16) . . ? C6 C1 C7 120.58(17) . . ? C2 C1 C7 120.38(17) . . ? C25 C26 C27 119.12(17) . . ? C25 C26 H26 120.4 . . ? C27 C26 H26 120.4 . . ? O11 C7 O8 104.82(14) . . ? O11 C7 C1 110.47(15) . . ? O8 C7 C1 111.59(15) . . ? O11 C7 H7 110.0 . . ? O8 C7 H7 110.0 . . ? C1 C7 H7 110.0 . . ? C25 C24 C23 121.81(17) . . ? C25 C24 H24 119.1 . . ? C23 C24 H24 119.1 . . ? C10 C9 O8 108.93(15) . . ? C10 C9 C12 136.33(17) . . ? O8 C9 C12 114.72(15) . . ? C3 C2 C1 120.43(17) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C9 C10 O11 109.75(15) . . ? C9 C10 C20 135.81(18) . . ? O11 C10 C20 114.43(16) . . ? C4 C5 C6 121.47(17) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C17 C12 C13 118.31(17) . . ? C17 C12 C9 122.85(17) . . ? C13 C12 C9 118.84(16) . . ? C26 C27 C28 120.53(18) . . ? C26 C27 H27 119.7 . . ? C28 C27 H27 119.7 . . ? C2 C3 C4 121.62(18) . . ? C2 C3 H3 119.2 . . ? C4 C3 H3 119.2 . . ? C1 C6 C5 120.30(17) . . ? C1 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C27 C28 C23 121.36(18) . . ? C27 C28 H28 119.3 . . ? C23 C28 H28 119.3 . . ? C26 C25 C24 120.21(18) . . ? C26 C25 H25 119.9 . . ? C24 C25 H25 119.9 . . ? C16 C17 C12 121.24(18) . . ? C16 C17 H17 119.4 . . ? C12 C17 H17 119.4 . . ? O21 C20 C10 122.52(18) . . ? O21 C20 C22 121.06(17) . . ? C10 C20 C22 116.41(17) . . ? C17 C16 C15 119.88(18) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? O18 C15 C14 116.17(18) . . ? O18 C15 C16 124.41(18) . . ? C14 C15 C16 119.42(18) . . ? C13 C14 C15 120.93(18) . . ? C13 C14 H14 119.5 . . ? C15 C14 H14 119.5 . . ? C14 C13 C12 120.23(18) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? O18 C19 H19A 109.5 . . ? O18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? O18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O8 C9 1.381(2) . ? O8 C7 1.442(2) . ? O11 C10 1.399(2) . ? O11 C7 1.430(2) . ? O21 C20 1.227(2) . ? O18 C15 1.362(2) . ? O18 C19 1.427(3) . ? C23 C24 1.397(3) . ? C23 C28 1.398(3) . ? C23 C4 1.495(2) . ? C4 C5 1.392(3) . ? C4 C3 1.403(3) . ? C1 C6 1.387(3) . ? C1 C2 1.388(3) . ? C1 C7 1.500(3) . ? C26 C25 1.381(3) . ? C26 C27 1.387(3) . ? C26 H26 0.9500 . ? C7 H7 1.0000 . ? C24 C25 1.389(3) . ? C24 H24 0.9500 . ? C9 C10 1.354(3) . ? C9 C12 1.458(3) . ? C2 C3 1.382(3) . ? C2 H2 0.9500 . ? C10 C20 1.460(2) . ? C5 C6 1.395(3) . ? C5 H5 0.9500 . ? C12 C17 1.396(3) . ? C12 C13 1.411(3) . ? C27 C28 1.388(3) . ? C27 H27 0.9500 . ? C3 H3 0.9500 . ? C6 H6 0.9500 . ? C28 H28 0.9500 . ? C25 H25 0.9500 . ? C17 C16 1.389(3) . ? C17 H17 0.9500 . ? C20 C22 1.502(3) . ? C16 C15 1.393(3) . ? C16 H16 0.9500 . ? C15 C14 1.391(3) . ? C14 C13 1.382(3) . ? C14 H14 0.9500 . ? C13 H13 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C24 C23 C4 C5 179.34(18) . . . . ? C28 C23 C4 C5 0.2(3) . . . . ? C24 C23 C4 C3 0.5(3) . . . . ? C28 C23 C4 C3 -178.57(18) . . . . ? C10 O11 C7 O8 16.67(18) . . . . ? C10 O11 C7 C1 137.00(15) . . . . ? C9 O8 C7 O11 -16.82(18) . . . . ? C9 O8 C7 C1 -136.40(15) . . . . ? C6 C1 C7 O11 120.38(19) . . . . ? C2 C1 C7 O11 -57.9(2) . . . . ? C6 C1 C7 O8 -123.44(18) . . . . ? C2 C1 C7 O8 58.3(2) . . . . ? C28 C23 C24 C25 0.3(3) . . . . ? C4 C23 C24 C25 -178.81(17) . . . . ? C7 O8 C9 C10 10.6(2) . . . . ? C7 O8 C9 C12 -168.12(15) . . . . ? C6 C1 C2 C3 0.9(3) . . . . ? C7 C1 C2 C3 179.27(17) . . . . ? O8 C9 C10 O11 0.1(2) . . . . ? C12 C9 C10 O11 178.46(19) . . . . ? O8 C9 C10 C20 179.8(2) . . . . ? C12 C9 C10 C20 -1.9(4) . . . . ? C7 O11 C10 C9 -10.9(2) . . . . ? C7 O11 C10 C20 169.40(16) . . . . ? C3 C4 C5 C6 0.5(3) . . . . ? C23 C4 C5 C6 -178.33(17) . . . . ? C10 C9 C12 C17 14.6(3) . . . . ? O8 C9 C12 C17 -167.18(17) . . . . ? C10 C9 C12 C13 -165.3(2) . . . . ? O8 C9 C12 C13 13.0(2) . . . . ? C25 C26 C27 C28 -0.2(3) . . . . ? C1 C2 C3 C4 -0.4(3) . . . . ? C5 C4 C3 C2 -0.3(3) . . . . ? C23 C4 C3 C2 178.53(17) . . . . ? C2 C1 C6 C5 -0.8(3) . . . . ? C7 C1 C6 C5 -179.08(17) . . . . ? C4 C5 C6 C1 0.0(3) . . . . ? C26 C27 C28 C23 0.4(3) . . . . ? C24 C23 C28 C27 -0.5(3) . . . . ? C4 C23 C28 C27 178.65(17) . . . . ? C27 C26 C25 C24 0.0(3) . . . . ? C23 C24 C25 C26 -0.1(3) . . . . ? C13 C12 C17 C16 -0.8(3) . . . . ? C9 C12 C17 C16 179.39(17) . . . . ? C9 C10 C20 O21 -8.1(4) . . . . ? O11 C10 C20 O21 171.50(17) . . . . ? C9 C10 C20 C22 172.8(2) . . . . ? O11 C10 C20 C22 -7.6(2) . . . . ? C12 C17 C16 C15 0.5(3) . . . . ? C19 O18 C15 C14 -177.32(17) . . . . ? C19 O18 C15 C16 2.7(3) . . . . ? C17 C16 C15 O18 -179.90(17) . . . . ? C17 C16 C15 C14 0.1(3) . . . . ? O18 C15 C14 C13 179.67(17) . . . . ? C16 C15 C14 C13 -0.3(3) . . . . ? C15 C14 C13 C12 0.0(3) . . . . ? C17 C12 C13 C14 0.5(3) . . . . ? C9 C12 C13 C14 -179.61(17) . . . . ?