#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:04:42 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253821 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126531.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_7126531 loop_ _publ_author_name 'Gao, Yu-Qi' 'Hou, Yi' 'Zhu, Liming' 'Chen, Junhan' 'Li, Ruoxin' 'Zhang, Sheng-Yong' 'He, Yu-Peng' 'Xie, Weiqing' _publ_section_title ; Visible-light driven synthesis of polycyclic benzo[d][1,3]oxazocine from 2-aminochalcone. ; _journal_issue 49 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 6739 _journal_page_last 6742 _journal_paper_doi 10.1039/d0cc02416c _journal_volume 56 _journal_year 2020 _chemical_formula_moiety 'C31 H23 N O3' _chemical_formula_sum 'C31 H23 N O3' _chemical_formula_weight 457.50 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-03-30 deposited with the CCDC. 2020-05-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 111.8310(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.9496(3) _cell_length_b 9.5237(2) _cell_length_c 17.4300(4) _cell_measurement_reflns_used 7420 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 71.31 _cell_measurement_theta_min 3.34 _cell_volume 2303.64(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0736 _diffrn_reflns_av_unetI/netI 0.0412 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 25350 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.627 _diffrn_reflns_theta_min 3.337 _exptl_absorpt_coefficient_mu 0.675 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.319 _exptl_crystal_description block _exptl_crystal_F_000 960 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.203 _refine_diff_density_min -0.221 _refine_diff_density_rms 0.051 _refine_ls_extinction_coef 0.0015(2) _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 1.068 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 317 _refine_ls_number_reflns 4535 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0848 _refine_ls_R_factor_gt 0.0490 _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^)+(0.0711P)^2^+0.2703P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1288 _refine_ls_wR_factor_ref 0.1590 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2994 _reflns_number_total 4535 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc02416c2.cif _cod_data_source_block 658 _cod_depositor_comments 'Adding full bibliography for 7126531--7126532.cif.' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7126531 _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 658.res in P2(1)/n 658.res created by SHELXL-2018/3 at 17:16:18 on 24-Mar-2020 CELL 1.54178 14.9496 9.5237 17.4300 90.000 111.831 90.000 ZERR 4.00 0.0003 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N O UNIT 124 92 4 12 TEMP 20.000 ACTA HTAB L.S. 4 FMAP 2 PLAN 10 BOND $H CONF WGHT 0.071100 0.270300 EXTI 0.001501 FVAR 0.38281 O1 4 0.159777 0.464495 0.505296 11.00000 0.05604 0.04863 = 0.05397 -0.00337 0.02373 -0.00290 O2 4 0.071025 0.068850 0.625541 11.00000 0.10557 0.07220 = 0.08533 0.00247 0.05107 -0.02272 O3 4 0.099513 0.270896 0.691850 11.00000 0.07112 0.07556 = 0.06179 0.00145 0.03364 0.00096 N1 3 0.259450 0.308146 0.466686 11.00000 0.04328 0.04713 = 0.05493 0.00076 0.01495 -0.00309 C1 1 0.199630 -0.053419 0.506968 11.00000 0.07182 0.04834 = 0.08113 -0.00585 0.03327 -0.00899 AFIX 43 H1A 2 0.148155 -0.102325 0.511837 11.00000 -1.20000 AFIX 0 C2 1 0.283280 -0.124940 0.515053 11.00000 0.08984 0.04477 = 0.09897 -0.00366 0.04048 0.00260 AFIX 43 H2A 2 0.288424 -0.220883 0.525748 11.00000 -1.20000 AFIX 0 C3 1 0.358621 -0.051859 0.507018 11.00000 0.07410 0.05626 = 0.09238 -0.00834 0.03469 0.01084 AFIX 43 H3A 2 0.415236 -0.099021 0.512788 11.00000 -1.20000 AFIX 0 C4 1 0.351632 0.090652 0.490492 11.00000 0.05773 0.05380 = 0.07397 -0.00872 0.03054 0.00085 AFIX 43 H4A 2 0.403131 0.138073 0.484684 11.00000 -1.20000 AFIX 0 C5 1 0.267854 0.163440 0.482514 11.00000 0.05121 0.04687 = 0.04766 -0.00500 0.01826 -0.00299 C6 1 0.167373 0.378331 0.437272 11.00000 0.04711 0.04944 = 0.04559 -0.00392 0.01563 -0.00199 C7 1 0.084899 0.273927 0.411643 11.00000 0.04560 0.05850 = 0.05334 -0.00657 0.01368 -0.00534 AFIX 23 H7A 2 0.082292 0.223883 0.362385 11.00000 -1.20000 H7B 2 0.024174 0.322574 0.399554 11.00000 -1.20000 AFIX 0 C8 1 0.101897 0.171717 0.482368 11.00000 0.04649 0.05214 = 0.05679 -0.00536 0.01979 -0.00990 AFIX 13 H8A 2 0.046700 0.108181 0.469738 11.00000 -1.20000 AFIX 0 C9 1 0.191261 0.089221 0.491806 11.00000 0.05665 0.04862 = 0.05357 -0.00629 0.02253 -0.00571 C10 1 0.113183 0.257329 0.558173 11.00000 0.04511 0.05627 = 0.05537 -0.00020 0.02245 -0.00184 C11 1 0.093677 0.190455 0.624401 11.00000 0.05686 0.06752 = 0.06183 0.00205 0.02742 -0.00394 C12 1 0.122023 0.411168 0.696564 11.00000 0.04765 0.07500 = 0.05430 -0.00653 0.01695 0.00299 C13 1 0.122867 0.483342 0.765563 11.00000 0.06860 0.10565 = 0.05667 -0.00875 0.02454 0.00782 AFIX 43 H13A 2 0.108548 0.437334 0.806658 11.00000 -1.20000 AFIX 0 C14 1 0.145120 0.623964 0.772764 11.00000 0.06940 0.10569 = 0.06452 -0.03100 0.01707 0.00273 AFIX 43 H14A 2 0.144962 0.673285 0.818764 11.00000 -1.20000 AFIX 0 C15 1 0.167695 0.693034 0.712726 11.00000 0.05520 0.08085 = 0.08283 -0.02970 0.01578 -0.00198 AFIX 43 H15A 2 0.182908 0.788122 0.718446 11.00000 -1.20000 AFIX 0 C16 1 0.167612 0.620621 0.644304 11.00000 0.04906 0.06450 = 0.06940 -0.01395 0.01959 -0.00099 AFIX 43 H16A 2 0.183340 0.666959 0.604054 11.00000 -1.20000 AFIX 0 C17 1 0.144022 0.477770 0.634928 11.00000 0.03895 0.06351 = 0.05343 -0.00735 0.01536 0.00206 C18 1 0.138669 0.394335 0.564026 11.00000 0.04120 0.05406 = 0.05037 -0.00010 0.01857 0.00219 C19 1 0.345107 0.390617 0.474563 11.00000 0.04667 0.05505 = 0.05729 0.00255 0.02039 -0.00694 AFIX 23 H19A 2 0.324834 0.485776 0.456560 11.00000 -1.20000 H19B 2 0.373083 0.351848 0.437095 11.00000 -1.20000 AFIX 0 C20 1 0.422811 0.397123 0.560073 11.00000 0.04720 0.04342 = 0.05501 0.00232 0.02040 -0.00370 C21 1 0.403969 0.450087 0.626488 11.00000 0.05189 0.06511 = 0.06652 -0.00928 0.02548 -0.00556 AFIX 43 H21A 2 0.341490 0.476333 0.619473 11.00000 -1.20000 AFIX 0 C22 1 0.477050 0.464376 0.703133 11.00000 0.07415 0.07789 = 0.05947 -0.01251 0.02757 -0.01371 AFIX 43 H22A 2 0.463583 0.499422 0.747471 11.00000 -1.20000 AFIX 0 C23 1 0.569668 0.426689 0.713697 11.00000 0.06196 0.06959 = 0.05701 0.00620 0.00963 -0.01044 AFIX 43 H23A 2 0.618953 0.437320 0.765101 11.00000 -1.20000 AFIX 0 C24 1 0.589583 0.373611 0.648870 11.00000 0.04991 0.06360 = 0.06948 0.01035 0.01695 0.00035 AFIX 43 H24A 2 0.652177 0.347395 0.656265 11.00000 -1.20000 AFIX 0 C25 1 0.516620 0.359115 0.572593 11.00000 0.05128 0.05519 = 0.06061 0.00062 0.02311 0.00098 AFIX 43 H25A 2 0.530615 0.323155 0.528718 11.00000 -1.20000 AFIX 0 C26 1 0.156977 0.480732 0.367481 11.00000 0.04857 0.05899 = 0.04904 0.00663 0.01289 -0.00209 C27 1 0.170356 0.430494 0.297980 11.00000 0.07849 0.07747 = 0.05399 0.00108 0.02280 -0.00761 AFIX 43 H27A 2 0.188840 0.337635 0.296395 11.00000 -1.20000 AFIX 0 C28 1 0.156496 0.517041 0.231050 11.00000 0.08783 0.11449 = 0.05540 0.00927 0.02154 -0.01731 AFIX 43 H28A 2 0.164721 0.482194 0.184262 11.00000 -1.20000 AFIX 0 C29 1 0.130416 0.655364 0.233671 11.00000 0.08097 0.10930 = 0.07505 0.04109 0.01299 -0.00923 AFIX 43 H29A 2 0.121652 0.714052 0.188806 11.00000 -1.20000 AFIX 0 C30 1 0.117377 0.706518 0.302413 11.00000 0.08420 0.07544 = 0.09840 0.03577 0.02762 0.00949 AFIX 43 H30A 2 0.099834 0.799786 0.304215 11.00000 -1.20000 AFIX 0 C31 1 0.130394 0.619051 0.368828 11.00000 0.06437 0.06255 = 0.07566 0.01162 0.02367 0.00436 AFIX 43 H31A 2 0.121103 0.653906 0.415155 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM 658.res in P2(1)/n REM wR2 = 0.1590, GooF = S = 1.068, Restrained GooF = 1.068 for all data REM R1 = 0.0490 for 2994 Fo > 4sig(Fo) and 0.0848 for all 4535 data REM 317 parameters refined using 0 restraints END WGHT 0.0709 0.2704 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.203, deepest hole -0.221, 1-sigma level 0.051 Q1 1 0.3601 0.0422 0.5256 11.00000 0.05 0.20 Q2 1 0.1435 0.3035 0.5692 11.00000 0.05 0.20 Q3 1 0.1553 0.6283 0.1423 11.00000 0.05 0.19 Q4 1 0.3906 0.4392 0.3629 11.00000 0.05 0.18 Q5 1 0.1159 0.3427 0.4091 11.00000 0.05 0.18 Q6 1 0.3787 -0.2617 0.5730 11.00000 0.05 0.18 Q7 1 0.3994 0.1558 0.4408 11.00000 0.05 0.18 Q8 1 0.1389 0.4397 0.7958 11.00000 0.05 0.17 Q9 1 0.3674 0.0207 0.4138 11.00000 0.05 0.17 Q10 1 0.1374 0.4389 0.6006 11.00000 0.05 0.17 ; _shelx_res_checksum 3468 _shelx_hkl_file ; -2 0 0 533.85 14.80 2 0 0 534.75 16.00 2 0 0 528.05 14.80 3 0 0 0.30 0.60 -3 0 0 0.40 0.50 3 0 0 0.20 0.40 -3 0 0 -0.20 0.20 -4 0 0 9999.00 261.87 5 0 0 0.60 0.60 5 0 0 0.20 0.60 6 0 0 105.19 5.80 6 0 0 95.89 7.40 -6 0 0 97.89 5.70 -6 0 0 109.99 10.80 -7 0 0 1.60 1.70 7 0 0 0.30 0.60 -7 0 0 -0.30 1.70 8 0 0 142.39 10.90 -8 0 0 134.69 14.90 -8 0 0 134.39 8.10 9 0 0 -0.70 1.00 -9 0 0 0.00 0.60 -9 0 0 2.80 3.10 9 0 0 -0.40 0.70 10 0 0 26.00 6.50 -10 0 0 11.80 6.60 10 0 0 26.10 3.10 -10 0 0 29.10 2.10 -11 0 0 0.00 0.50 11 0 0 -0.20 1.30 -11 0 0 -1.90 7.30 12 0 0 92.09 6.00 -12 0 0 100.89 4.70 -12 0 0 92.99 19.50 13 0 0 0.40 0.80 -13 0 0 1.20 0.50 14 0 0 1.80 1.00 -14 0 0 2.10 1.00 15 0 0 -0.30 0.70 -15 0 0 0.10 0.40 -16 0 0 16.10 1.50 16 0 0 21.60 2.20 17 0 0 -0.80 0.70 0 -1 0 0.70 0.30 0 -1 0 0.10 0.20 0 -1 0 0.50 0.30 0 1 0 -0.20 0.20 0 1 0 -0.10 0.20 0 1 0 0.40 0.30 -1 -1 0 79.09 2.80 1 -1 0 81.19 3.80 -1 -1 0 82.69 3.80 1 -1 0 78.59 4.90 1 -1 0 80.59 3.90 -1 1 0 72.99 3.80 -1 1 0 80.29 3.80 1 1 0 78.79 2.90 1 1 0 76.19 3.10 -1 1 0 78.69 4.80 2 -1 0 424.36 13.30 2 -1 0 402.66 13.30 -2 1 0 421.36 16.50 -2 1 0 427.96 13.40 -2 1 0 406.86 14.10 2 1 0 404.16 12.90 3 -1 0 5104.89 146.69 -3 1 0 6068.89 153.98 -3 1 0 5994.50 147.39 4 -1 0 884.71 28.40 4 -1 0 907.01 27.80 4 1 0 905.71 28.30 -4 1 0 954.30 28.00 -4 1 0 929.41 34.60 5 -1 0 7.80 2.30 5 -1 0 3.80 1.30 -5 -1 0 8.00 3.00 -5 1 0 6.80 1.80 5 1 0 3.20 1.30 -5 1 0 1.00 2.00 6 -1 0 -0.10 0.60 -6 -1 0 -0.50 1.10 6 1 0 0.00 0.60 -6 1 0 3.80 2.20 -6 1 0 0.10 1.20 -7 -1 0 1668.53 61.59 7 -1 0 1694.63 51.19 7 -1 0 1644.44 53.49 -7 1 0 1777.32 52.09 -7 1 0 1751.92 65.49 8 -1 0 173.08 12.20 -8 -1 0 162.58 16.30 8 -1 0 164.68 10.80 8 1 0 156.88 11.70 -8 1 0 166.08 11.20 -8 1 0 169.58 6.00 -8 1 0 181.38 18.00 9 -1 0 57.09 7.50 -9 -1 0 59.89 10.60 9 -1 0 41.10 4.90 -9 1 0 49.30 2.80 9 1 0 53.89 7.20 -9 1 0 76.99 12.40 -10 -1 0 13.20 7.10 10 -1 0 14.10 2.30 -10 1 0 16.40 1.60 10 1 0 15.70 2.60 10 1 0 8.10 3.30 10 1 0 13.10 1.90 -10 1 0 16.00 7.60 -11 -1 0 132.79 21.80 -11 1 0 142.99 20.80 -11 1 0 162.28 6.40 11 1 0 158.48 6.50 12 -1 0 67.59 5.10 -12 -1 0 49.10 20.00 -12 -1 0 74.09 3.70 -12 1 0 42.30 16.30 -12 1 0 75.49 4.40 12 1 0 77.79 5.20 -13 -1 0 11.40 1.50 13 -1 0 13.80 2.40 13 1 0 14.00 2.40 -13 1 0 12.50 1.60 -14 -1 0 0.20 0.60 14 -1 0 0.50 0.80 -14 1 0 0.70 0.50 14 1 0 0.00 0.90 15 -1 0 0.80 0.80 -15 -1 0 0.20 0.60 -15 1 0 0.10 0.30 15 1 0 -0.90 0.60 -16 -1 0 -0.50 0.80 16 -1 0 2.10 1.00 16 1 0 2.20 0.90 -16 1 0 1.00 0.50 17 -1 0 1.50 0.80 17 1 0 1.20 0.50 0 -2 0 885.91 25.60 0 -2 0 903.01 25.70 0 -2 0 871.21 26.60 0 2 0 882.41 23.30 0 2 0 900.51 25.80 0 2 0 877.21 26.40 0 2 0 921.01 26.20 1 -2 0 3.20 1.10 1 -2 0 0.60 1.20 -1 -2 0 1.70 0.60 -1 -2 0 1.00 0.60 1 -2 0 0.90 0.60 -1 -2 0 1.20 0.80 -1 2 0 2.10 1.00 -1 2 0 2.00 0.90 -1 2 0 0.10 0.60 1 2 0 1.60 0.60 1 2 0 0.10 0.80 1 2 0 0.40 0.40 -2 -2 0 37.30 2.20 -2 -2 0 39.40 2.70 2 -2 0 37.00 3.40 -2 -2 0 40.00 3.30 2 2 0 37.00 2.70 -2 2 0 34.80 4.40 2 2 0 35.50 2.20 -2 2 0 38.00 3.40 -3 -2 0 392.16 15.00 3 -2 0 388.66 14.80 -3 2 0 358.76 16.90 3 2 0 387.26 13.50 -3 2 0 399.56 19.10 4 -2 0 208.18 10.20 4 -2 0 226.38 10.90 4 2 0 225.48 10.10 -4 2 0 229.08 10.90 -4 2 0 214.38 14.70 5 -2 0 27.80 3.60 5 -2 0 28.60 3.80 -5 -2 0 28.40 4.50 -5 2 0 27.90 4.00 -5 2 0 20.50 5.10 5 2 0 23.70 3.30 6 -2 0 1030.30 34.60 -6 -2 0 967.50 38.30 -6 2 0 1027.30 34.70 -6 2 0 1009.60 44.10 6 2 0 1001.40 33.80 7 -2 0 3.10 2.50 -7 -2 0 4.20 2.60 -7 2 0 5.40 3.00 7 2 0 1.90 1.30 -7 2 0 5.40 3.80 -8 -2 0 53.29 9.20 -8 2 0 59.29 3.10 -8 2 0 55.29 10.10 8 2 0 58.19 6.90 9 -2 0 7.80 2.40 -9 -2 0 7.30 5.90 -9 2 0 6.70 5.60 -9 2 0 5.90 1.10 9 2 0 4.90 2.40 10 -2 0 115.79 6.60 -10 -2 0 119.39 16.50 10 2 0 126.09 6.50 10 2 0 120.49 5.70 10 2 0 121.49 11.80 -10 2 0 131.29 5.50 -10 2 0 133.49 19.70 -11 -2 0 3.60 7.30 -11 -2 0 -0.40 10.30 -11 2 0 11.60 9.90 -11 2 0 5.00 1.00 11 2 0 4.70 1.30 11 2 0 6.20 1.60 12 -2 0 0.40 1.00 12 2 0 -0.10 0.80 -12 2 0 -0.40 0.30 12 2 0 -0.10 0.80 13 -2 0 3.50 1.20 -13 2 0 1.10 0.50 13 2 0 1.10 1.20 14 -2 0 24.50 2.80 -14 2 0 22.90 2.60 14 2 0 27.10 2.90 15 -2 0 -0.60 0.70 -15 2 0 -0.10 0.40 15 2 0 -0.90 0.60 16 2 0 0.70 0.70 -16 2 0 0.50 0.50 -16 2 0 0.80 0.60 0 -3 0 0.20 0.70 0 -3 0 0.50 1.10 0 -3 0 -0.90 0.60 0 3 0 1.90 0.80 0 3 0 0.40 0.30 0 3 0 0.60 0.70 1 -3 0 2.60 1.10 -1 -3 0 1.60 1.10 1 -3 0 1.70 1.50 -1 -3 0 1.40 0.90 -1 -3 0 1.80 0.90 1 3 0 1.30 0.60 1 3 0 3.50 2.30 2 -3 0 17.30 2.60 -2 -3 0 16.30 2.00 2 -3 0 19.20 2.80 -2 -3 0 19.60 2.50 -2 -3 0 16.70 2.10 2 3 0 18.90 2.00 2 3 0 16.90 2.00 -2 3 0 25.40 4.20 -2 3 0 19.30 2.90 -3 -3 0 1.40 0.70 -3 -3 0 4.20 1.70 -3 -3 0 2.80 1.30 3 -3 0 4.30 1.40 3 3 0 2.10 0.80 -3 3 0 4.30 2.00 3 3 0 3.70 1.20 -4 -3 0 143.29 7.80 4 -3 0 148.19 9.60 -4 -3 0 139.19 8.80 -4 3 0 151.48 12.80 -4 3 0 135.29 9.50 4 3 0 144.99 7.80 -5 -3 0 30.70 4.60 -5 -3 0 27.60 4.40 5 -3 0 25.10 4.60 5 3 0 31.50 5.10 -5 3 0 31.30 1.90 -5 3 0 21.80 5.80 -5 3 0 28.00 4.60 -6 -3 0 54.09 6.20 -6 -3 0 45.70 6.40 6 -3 0 50.29 6.70 -6 3 0 51.09 7.20 -6 3 0 44.10 9.00 6 3 0 53.39 5.50 -6 3 0 53.09 2.80 -7 -3 0 42.80 6.60 -7 -3 0 46.80 7.60 -7 3 0 48.70 2.80 -7 3 0 55.89 10.70 7 3 0 48.20 5.70 -8 -3 0 63.79 8.30 8 -3 0 48.30 5.30 -8 -3 0 66.29 10.60 -8 3 0 58.59 12.00 8 3 0 53.09 6.50 -8 3 0 60.89 3.30 -9 -3 0 16.30 6.80 9 -3 0 5.40 1.10 -9 -3 0 2.70 3.90 9 -3 0 5.30 1.80 -9 3 0 2.70 6.10 -9 3 0 6.00 1.20 9 3 0 5.40 1.30 9 3 0 6.60 1.70 9 3 0 5.60 2.60 -10 -3 0 -4.90 5.80 10 -3 0 -0.30 0.60 10 -3 0 0.80 1.00 10 3 0 -0.70 0.60 10 3 0 -0.20 0.90 -10 3 0 0.50 0.40 10 3 0 -1.20 1.40 11 -3 0 1.90 1.00 -11 -3 0 2.70 8.60 -11 3 0 1.50 1.00 11 3 0 0.90 0.80 11 3 0 0.80 1.10 -11 3 0 -8.20 9.10 12 -3 0 12.80 2.50 -12 3 0 13.00 1.70 12 3 0 7.30 1.30 12 3 0 10.40 2.10 13 -3 0 10.20 2.10 13 3 0 11.40 2.00 -13 3 0 10.20 1.50 14 -3 0 3.40 1.40 14 3 0 3.60 1.20 -14 3 0 2.60 0.80 15 -3 0 0.90 0.90 -15 3 0 1.20 0.70 -15 3 0 1.00 0.40 15 3 0 0.50 0.80 16 -3 0 0.70 0.60 -16 3 0 0.70 0.30 16 3 0 0.10 0.70 -16 3 0 1.60 0.70 0 -4 0 364.76 15.40 0 -4 0 353.56 14.50 0 4 0 346.97 15.20 0 4 0 345.47 13.70 -1 -4 0 597.34 21.10 1 -4 0 629.54 22.50 -1 -4 0 636.34 22.00 1 -4 0 618.74 23.20 1 4 0 598.44 21.80 -1 4 0 620.24 23.40 -1 4 0 613.64 23.70 -2 -4 0 37.00 3.70 2 -4 0 38.50 4.90 -2 -4 0 40.10 4.00 -2 4 0 38.70 5.50 2 4 0 43.90 3.60 -2 4 0 38.30 5.00 3 -4 0 142.49 10.20 -3 -4 0 145.69 7.10 -3 -4 0 143.99 8.50 -3 4 0 145.99 10.40 3 4 0 144.09 7.50 -3 4 0 144.19 12.20 3 4 0 143.69 7.10 4 -4 0 6.50 3.10 -4 -4 0 2.90 1.80 4 -4 0 6.20 0.90 -4 4 0 10.50 3.30 4 4 0 5.80 1.80 -4 4 0 3.60 2.70 4 4 0 6.70 1.40 -4 4 0 5.90 0.80 -5 -4 0 458.75 17.10 -5 -4 0 478.65 20.60 5 -4 0 496.15 23.70 -5 4 0 496.75 29.10 -5 4 0 496.85 14.30 -5 4 0 501.55 25.60 5 4 0 485.75 19.10 -6 -4 0 22.90 4.40 -6 -4 0 28.10 6.50 6 4 0 23.20 3.60 -6 4 0 20.80 5.90 -6 4 0 23.10 1.80 -6 4 0 14.90 6.50 -7 -4 0 5.30 3.00 7 -4 0 0.50 0.60 -7 -4 0 0.50 4.20 -7 4 0 0.70 0.70 7 4 0 -1.50 1.50 7 4 0 2.90 0.80 8 -4 0 -2.50 7.40 -8 -4 0 3.40 4.00 8 -4 0 3.20 0.80 -8 4 0 3.00 0.80 8 4 0 3.30 2.70 -8 4 0 4.60 4.50 8 4 0 1.40 0.80 8 4 0 4.50 1.60 9 -4 0 18.20 3.10 9 -4 0 7.20 19.10 9 -4 0 21.70 2.00 -9 -4 0 23.60 7.20 9 4 0 19.60 5.50 -9 4 0 15.90 9.70 -9 4 0 23.40 2.10 9 4 0 21.40 3.00 9 4 0 22.30 2.20 10 -4 0 8.00 1.90 10 -4 0 10.60 2.00 10 4 0 4.70 1.20 -10 4 0 15.40 11.20 -10 4 0 5.90 1.30 10 4 0 4.90 2.30 11 -4 0 5.60 1.70 -11 4 0 5.80 1.30 11 4 0 5.20 1.30 12 4 0 -0.60 0.60 -12 4 0 0.30 0.40 13 -4 0 6.60 1.50 -13 4 0 6.30 1.30 13 4 0 4.30 1.50 14 -4 0 6.40 1.80 -14 4 0 3.00 0.80 -14 4 0 3.60 1.10 15 -4 0 5.00 1.20 -15 4 0 2.80 0.80 -15 4 0 1.60 0.90 -16 4 0 0.30 0.40 -16 4 0 -0.60 0.50 0 -5 0 0.50 1.10 1 -5 0 96.19 4.10 1 -5 0 89.19 7.30 1 -5 0 96.39 8.60 -1 -5 0 93.89 7.10 -1 -5 0 91.09 4.00 -1 5 0 98.69 7.90 -1 5 0 89.69 8.50 2 -5 0 542.55 24.50 -2 -5 0 541.35 20.90 2 -5 0 552.94 16.00 -2 5 0 573.94 25.50 -2 5 0 540.75 24.80 3 -5 0 -3.20 3.40 3 -5 0 0.00 0.30 -3 -5 0 1.50 1.60 -3 5 0 2.10 4.40 -3 5 0 0.10 2.30 -3 5 0 0.70 0.70 -4 -5 0 20.00 3.90 4 -5 0 22.50 5.10 4 5 0 18.70 3.40 -4 5 0 15.30 1.90 -4 5 0 16.30 5.20 -4 5 0 14.30 1.40 -4 5 0 9.90 5.50 5 -5 0 4.50 7.80 5 -5 0 14.40 1.50 -5 -5 0 16.90 4.20 5 5 0 23.80 4.00 -5 5 0 16.90 1.50 5 5 0 17.90 1.80 -5 5 0 12.60 5.70 6 -5 0 103.39 4.90 -6 -5 0 114.09 9.10 -6 5 0 111.09 5.20 -6 5 0 114.09 5.10 -6 5 0 119.29 15.30 6 5 0 111.59 5.20 6 5 0 116.59 8.70 -7 -5 0 19.30 5.20 7 -5 0 10.40 13.40 7 -5 0 18.40 1.80 -7 5 0 18.00 1.80 7 5 0 26.80 5.00 7 5 0 18.80 1.90 -7 5 0 18.60 1.80 8 -5 0 20.00 14.00 8 -5 0 11.30 1.50 8 -5 0 10.50 2.30 -8 5 0 10.90 6.80 -8 5 0 11.30 1.40 8 5 0 12.90 1.60 -8 5 0 11.40 1.90 9 -5 0 11.90 1.60 -9 5 0 16.00 1.80 -9 5 0 20.80 11.60 9 5 0 16.90 1.90 10 -5 0 5.00 1.80 10 -5 0 3.30 0.90 10 5 0 -0.70 1.50 -10 5 0 2.50 0.90 -10 5 0 2.60 1.60 10 5 0 3.10 1.00 11 -5 0 10.30 1.60 11 5 0 9.70 1.70 -11 5 0 8.90 1.40 12 -5 0 42.70 3.40 12 5 0 34.50 2.80 -12 5 0 37.80 3.70 -13 5 0 5.10 1.60 -13 5 0 4.10 1.00 14 -5 0 -1.00 1.00 -14 5 0 -0.30 0.40 -14 5 0 0.20 0.30 -15 5 0 0.50 0.60 -15 5 0 0.20 0.40 0 -6 0 51.39 3.00 0 6 0 54.59 3.50 0 6 0 46.40 2.80 -1 -6 0 171.18 10.90 1 -6 0 161.58 6.30 -1 -6 0 156.98 6.20 -1 6 0 168.68 10.10 -1 6 0 144.59 5.90 1 6 0 158.38 6.30 -1 6 0 159.88 7.60 -2 -6 0 20.60 1.80 2 -6 0 20.50 1.90 -2 -6 0 23.10 4.30 -2 6 0 17.30 4.80 -2 6 0 20.40 2.20 -2 6 0 20.00 1.80 2 6 0 21.10 1.90 -3 -6 0 9.50 3.10 3 -6 0 9.60 1.80 3 -6 0 -6.00 4.00 -3 6 0 2.70 3.60 3 6 0 5.30 1.30 -4 -6 0 77.99 7.30 -4 -6 0 74.99 3.70 -4 6 0 81.69 11.70 4 6 0 76.89 4.10 -4 6 0 69.69 3.90 -4 6 0 76.49 4.70 5 -6 0 16.20 1.70 5 -6 0 18.20 1.80 -5 -6 0 15.10 1.60 -5 6 0 18.00 1.70 5 6 0 20.20 2.10 -5 6 0 20.00 1.90 -5 6 0 19.30 2.40 -5 6 0 6.70 5.40 6 -6 0 4.90 1.20 6 -6 0 0.70 5.80 6 -6 0 3.70 0.90 -6 6 0 5.60 1.00 -6 6 0 5.70 1.60 -6 6 0 4.10 0.90 -6 6 0 9.60 6.50 6 6 0 4.40 1.00 -7 6 0 13.20 9.20 -7 6 0 0.40 0.70 8 -6 0 34.50 2.70 8 6 0 32.50 2.90 -8 6 0 36.10 4.10 -8 6 0 38.70 14.30 -8 6 0 27.20 2.60 -8 6 0 29.70 2.40 9 -6 0 14.40 19.80 9 -6 0 17.20 1.80 -9 6 0 13.20 1.60 -9 6 0 10.50 1.70 -9 6 0 16.50 2.40 9 6 0 17.80 2.10 10 -6 0 5.50 1.30 10 -6 0 -1.40 5.70 -10 6 0 3.80 1.00 -10 6 0 5.50 1.70 -10 6 0 4.60 1.60 10 6 0 3.10 1.00 11 -6 0 0.50 0.50 -11 6 0 1.10 0.90 -11 6 0 2.70 1.10 -11 6 0 1.10 0.50 11 6 0 0.30 0.50 12 -6 0 0.20 0.50 12 6 0 -0.40 0.40 -12 6 0 -0.10 0.40 -12 6 0 -0.40 0.70 13 6 0 3.10 0.80 -13 6 0 3.20 1.10 -13 6 0 5.40 1.20 -14 6 0 1.80 0.80 -14 6 0 3.90 1.10 0 -7 0 1.30 7.10 0 -7 0 0.00 0.30 0 7 0 0.30 0.50 0 7 0 0.60 0.40 1 -7 0 -4.60 3.60 -1 -7 0 3.60 9.30 -1 -7 0 0.30 0.50 1 -7 0 0.60 0.40 -1 7 0 1.20 0.60 -1 7 0 0.00 1.20 1 7 0 0.40 0.40 1 7 0 0.30 0.60 -1 7 0 0.60 0.60 2 -7 0 4.60 1.10 2 -7 0 -4.20 7.50 -2 -7 0 2.60 0.70 -2 -7 0 5.90 10.70 2 7 0 3.70 0.80 -2 7 0 4.40 1.00 2 7 0 6.20 1.30 -3 -7 0 7.70 21.50 3 -7 0 2.70 11.00 -3 -7 0 18.60 1.80 3 7 0 19.60 2.00 -3 7 0 16.20 1.80 -3 7 0 17.40 2.40 3 7 0 15.00 1.40 -4 -7 0 1.00 0.50 4 -7 0 -1.50 4.20 4 -7 0 0.10 0.50 -4 7 0 1.20 0.60 -4 7 0 1.40 0.80 4 7 0 -0.10 0.60 4 7 0 0.50 0.50 5 -7 0 11.00 1.50 -5 -7 0 12.50 1.50 5 -7 0 16.30 1.80 5 -7 0 25.90 18.90 -5 7 0 13.60 1.80 -5 7 0 -3.80 18.00 5 7 0 15.50 1.80 -5 7 0 14.30 2.20 6 -7 0 50.79 27.60 -6 -7 0 34.80 2.50 6 -7 0 35.30 2.80 -6 7 0 37.50 3.50 -6 7 0 36.00 2.80 -6 7 0 39.20 16.70 6 7 0 34.40 3.00 -7 -7 0 22.70 2.00 -7 7 0 21.50 2.20 7 7 0 25.00 2.60 -7 7 0 16.80 2.50 8 -7 0 54.89 27.80 8 -7 0 42.20 3.10 -8 7 0 40.30 3.10 8 7 0 45.80 3.50 -8 7 0 47.40 4.00 9 -7 0 2.80 0.80 9 -7 0 0.20 7.70 9 7 0 2.70 1.00 -9 7 0 1.70 1.10 -9 7 0 3.00 1.00 10 -7 0 9.10 1.30 10 7 0 8.70 1.30 -10 7 0 10.90 1.70 -10 7 0 5.60 1.60 11 -7 0 2.00 0.60 -11 7 0 1.80 1.00 -11 7 0 -0.20 1.10 11 7 0 1.70 0.80 -11 7 0 3.90 1.20 12 -7 0 8.70 1.10 12 7 0 8.70 1.10 -12 7 0 12.20 1.80 13 7 0 2.30 0.60 -13 7 0 3.00 1.00 0 -8 0 0.90 0.60 0 -8 0 -1.70 5.90 0 8 0 0.00 0.30 0 8 0 0.90 0.50 -1 -8 0 -6.20 5.00 1 -8 0 5.20 10.50 -1 -8 0 0.40 0.50 1 -8 0 1.20 0.60 -1 8 0 2.10 0.70 -1 8 0 0.90 0.50 1 8 0 0.40 0.40 1 8 0 0.30 0.40 -2 -8 0 -0.60 4.90 -2 -8 0 0.40 0.70 2 -8 0 1.20 5.90 -2 8 0 0.10 0.40 -2 8 0 -1.60 1.40 2 8 0 0.20 0.50 2 8 0 0.10 0.40 -3 -8 0 -1.20 7.40 -3 -8 0 1.10 0.60 3 -8 0 2.30 0.80 3 -8 0 1.90 7.80 -3 8 0 -0.70 1.20 3 8 0 1.50 0.50 -3 8 0 1.60 0.80 -3 8 0 2.70 0.80 3 8 0 1.90 0.80 4 -8 0 15.20 15.90 -4 -8 0 16.60 1.90 4 -8 0 18.10 1.90 4 -8 0 15.20 1.70 -4 8 0 13.60 2.30 -4 8 0 18.40 1.90 -4 8 0 13.90 1.60 4 8 0 17.80 2.00 5 -8 0 57.79 32.40 5 -8 0 22.40 2.20 -5 -8 0 19.10 2.00 5 -8 0 16.90 1.80 -5 8 0 20.80 2.10 5 8 0 22.10 2.30 -5 8 0 18.20 1.90 -5 8 0 17.60 2.50 6 -8 0 45.00 25.50 -6 -8 0 27.30 2.30 6 -8 0 23.60 2.30 -6 8 0 22.30 2.20 6 8 0 24.30 2.50 -6 8 0 27.80 3.00 -6 8 0 24.00 2.40 7 -8 0 29.60 2.50 -7 -8 0 33.40 2.50 7 -8 0 80.89 37.80 7 8 0 34.00 3.00 -7 8 0 33.20 3.30 -7 8 0 30.30 2.60 8 -8 0 1.50 0.70 8 -8 0 0.50 4.30 -8 8 0 1.50 0.70 -8 8 0 3.20 1.60 8 8 0 1.20 0.60 9 -8 0 0.60 0.40 9 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18.80 3.10 -6 4 -8 12.50 15.40 -6 4 -8 17.20 2.10 6 4 8 15.50 2.40 -6 4 -8 17.70 2.70 6 4 8 8.10 3.20 7 -4 8 13.90 1.70 -7 -4 -8 10.70 1.60 7 -4 8 15.20 2.80 7 4 8 21.90 6.40 -7 4 -8 12.30 2.70 -7 4 -8 13.70 1.90 7 4 8 13.90 2.30 8 -4 8 3.90 1.00 8 -4 8 2.80 1.50 8 4 8 4.10 1.30 -8 4 -8 3.10 1.50 -8 4 -8 3.20 0.90 8 4 8 -10.10 7.10 9 -4 8 1.00 1.70 -9 4 -8 4.10 1.40 9 4 8 2.50 1.10 10 -4 8 23.50 2.80 10 4 8 25.80 2.50 -10 4 -8 24.30 2.20 -10 4 -8 23.00 2.60 -11 4 -8 1.00 0.50 11 4 8 0.40 0.70 -11 4 -8 1.70 1.00 -12 4 -8 -0.20 0.30 12 4 8 -0.60 0.60 16 5 -8 4.80 0.90 15 -5 -8 6.10 1.50 -15 -5 8 5.10 1.00 15 5 -8 3.70 0.90 -15 5 8 4.00 0.90 -14 -5 8 3.20 0.80 14 -5 -8 2.80 1.20 14 5 -8 3.40 1.00 -14 5 8 3.10 0.80 13 -5 -8 1.80 1.00 -13 -5 8 1.30 0.80 -13 5 8 5.00 1.40 13 5 -8 3.30 1.10 -13 5 8 2.40 1.00 -12 -5 8 49.99 3.30 12 5 -8 40.30 4.00 -12 5 8 49.00 3.20 -12 5 8 44.80 3.00 11 -5 -8 -0.10 4.80 -11 -5 8 0.90 0.60 11 5 -8 0.10 0.40 -11 5 8 -1.00 4.80 -11 5 8 0.00 0.50 -11 5 8 -0.10 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1.50 2.80 4 -3 -19 0.90 0.60 4 3 -19 2.70 0.80 3 -3 -19 0.40 0.50 3 3 -19 0.30 0.60 2 -3 -19 0.50 0.50 2 3 -19 1.70 0.90 1 3 -19 4.40 1.60 0 -3 -19 1.40 0.50 -11 -4 19 -0.30 1.20 -11 4 19 0.60 0.40 11 4 -19 0.30 0.30 10 -4 -19 2.40 3.10 10 4 -19 2.30 0.70 -10 4 19 3.60 0.80 -9 -4 19 1.30 4.30 9 -4 -19 0.60 3.10 9 4 -19 1.10 0.60 -8 -4 19 -0.50 1.80 8 -4 -19 1.50 3.70 8 4 -19 3.80 0.90 -7 -4 19 -1.00 2.50 7 -4 -19 -1.40 2.00 7 4 -19 0.60 0.50 6 -4 -19 -0.60 3.20 -6 -4 19 0.70 1.90 -5 -4 19 0.60 1.60 -4 -4 19 -0.80 2.40 3 -4 -19 -0.50 0.40 3 4 -19 0.10 0.50 2 -4 -19 1.90 0.70 2 4 -19 1.90 0.80 9 -5 -19 0.80 3.10 8 -5 -19 0.20 1.70 -8 -5 19 0.10 1.50 7 -5 -19 0.20 3.70 -7 -5 19 -1.40 1.70 -6 -5 19 0.20 1.50 6 -5 -19 1.20 3.30 -6 5 19 0.80 0.30 6 5 -19 1.00 0.50 -5 -5 19 -1.00 1.90 5 -5 -19 -1.10 4.30 5 5 -19 1.00 0.50 -4 -5 19 -1.40 1.70 4 -5 -19 -2.10 1.20 3 -5 -19 0.60 3.20 3 5 -19 1.00 0.50 -12 0 20 -0.10 2.00 11 0 -20 -0.20 0.40 -11 0 20 0.20 2.00 -10 0 20 2.00 4.00 9 0 -20 0.50 2.60 9 0 -20 0.10 0.50 -9 0 20 -2.10 2.80 -8 0 20 -1.20 2.90 8 0 -20 2.50 1.00 7 0 -20 0.80 0.70 -7 0 20 0.40 2.20 6 0 -20 0.50 0.60 5 0 -20 0.60 0.80 12 -1 -20 1.60 0.70 -12 -1 20 -0.20 1.70 -12 1 20 -1.90 1.20 12 1 -20 1.20 0.60 11 -1 -20 0.50 0.40 -11 -1 20 0.30 2.10 -11 1 20 -1.40 2.10 11 1 -20 0.70 0.60 10 -1 -20 4.30 1.10 -10 -1 20 1.70 2.80 10 -1 -20 -2.20 2.70 10 1 -20 2.50 0.80 -9 -1 20 -0.60 1.60 9 -1 -20 1.80 3.50 9 1 -20 0.10 0.50 -9 1 20 0.30 3.00 8 -1 -20 0.30 0.50 -8 -1 20 1.00 2.70 8 1 -20 -0.10 0.50 -8 1 20 -4.20 2.50 7 -1 -20 2.60 0.90 -7 -1 20 -0.10 3.10 7 1 -20 1.70 0.70 6 -1 -20 0.40 1.20 -6 -1 20 2.10 3.10 6 1 -20 0.40 0.60 5 1 -20 1.50 0.70 4 1 -20 1.50 1.20 3 1 -20 0.70 1.60 12 -2 -20 0.60 0.40 -12 2 20 -0.40 0.50 -12 2 20 -0.60 2.80 12 2 -20 0.60 0.30 -11 -2 20 -4.40 2.30 11 -2 -20 0.60 1.00 11 2 -20 -0.10 0.30 -11 2 20 -0.50 2.00 10 -2 -20 -0.20 2.40 -10 -2 20 -0.60 2.40 10 -2 -20 -0.30 0.50 10 2 -20 0.00 0.50 -10 2 20 0.30 2.30 -9 -2 20 -1.90 1.80 9 -2 -20 1.00 2.30 9 -2 -20 0.00 0.50 9 2 -20 0.70 0.60 -9 2 20 0.40 3.80 8 -2 -20 1.50 0.60 -8 -2 20 -2.00 2.60 8 -2 -20 -1.00 1.90 8 2 -20 0.50 0.50 7 -2 -20 0.40 0.90 -7 -2 20 0.90 3.70 7 2 -20 1.00 0.80 6 -2 -20 -1.30 1.10 -6 -2 20 0.70 4.20 6 2 -20 0.10 0.50 -5 -2 20 0.60 4.10 5 2 -20 1.30 0.60 4 2 -20 4.30 1.20 3 2 -20 4.30 1.10 11 3 -20 0.00 0.30 10 -3 -20 0.90 0.50 -10 -3 20 1.70 3.30 10 -3 -20 2.30 4.20 10 3 -20 0.20 0.30 9 -3 -20 1.20 2.90 -9 -3 20 -1.40 2.20 9 -3 -20 1.40 0.60 9 3 -20 0.80 0.50 -8 -3 20 -0.20 2.70 8 -3 -20 1.90 4.70 8 -3 -20 -0.70 0.70 7 -3 -20 0.50 1.10 7 -3 -20 0.20 2.90 -7 -3 20 -2.40 2.40 7 3 -20 0.50 0.50 -6 -3 20 3.90 4.10 6 3 -20 1.60 0.60 -5 -3 20 -0.30 3.10 4 3 -20 3.40 1.00 3 3 -20 -1.10 0.70 8 -4 -20 -2.00 2.10 -8 -4 20 2.50 2.00 8 4 -20 -0.10 0.60 -8 4 20 0.40 0.40 7 -4 -20 -0.30 2.20 -7 -4 20 0.50 2.50 7 4 -20 3.30 1.20 -6 -4 20 3.00 3.50 6 -4 -20 -0.20 2.20 -6 4 20 1.10 0.40 6 4 -20 1.50 0.60 5 -4 -20 0.50 3.40 5 4 -20 4.60 1.00 -5 4 20 5.70 0.60 4 -4 -20 -0.70 1.40 4 4 -20 0.10 0.50 -10 0 21 0.10 1.60 10 0 -21 0.60 0.40 9 0 -21 9.20 1.30 8 0 -21 0.00 0.60 8 0 -21 -1.00 2.00 7 0 -21 -0.60 0.50 6 0 -21 0.30 0.60 -10 -1 21 0.10 1.70 10 -1 -21 -0.40 0.40 10 1 -21 -0.70 0.30 -9 -1 21 0.10 2.00 9 -1 -21 3.20 0.90 9 1 -21 2.00 0.70 8 -1 -21 0.50 0.60 8 -1 -21 1.40 2.20 -8 -1 21 1.90 2.90 8 1 -21 1.90 0.60 7 -1 -21 1.70 0.90 7 1 -21 0.50 0.60 6 1 -21 5.10 1.00 9 -2 -21 -2.10 1.60 -9 -2 21 1.60 3.20 9 2 -21 1.30 0.60 8 -2 -21 1.50 0.80 8 -2 -21 1.80 2.90 -8 -2 21 -1.60 1.50 8 2 -21 2.00 0.60 7 -2 -21 0.80 2.80 6 2 -21 -0.20 0.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 16889 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 O1 O 0.15978(10) 0.46449(14) 0.50530(9) 0.0519(4) Uani 1 1 d . . . . . O2 O 0.07102(16) 0.06885(19) 0.62554(12) 0.0832(6) Uani 1 1 d . . . . . O3 O 0.09951(13) 0.27090(18) 0.69185(10) 0.0669(4) Uani 1 1 d . . . . . N1 N 0.25945(12) 0.30815(17) 0.46669(11) 0.0494(4) Uani 1 1 d . . . . . C1 C 0.19963(19) -0.0534(2) 0.50697(16) 0.0657(6) Uani 1 1 d . . . . . H1A H 0.148155 -0.102325 0.511837 0.079 Uiso 1 1 calc R U . . . C2 C 0.2833(2) -0.1249(2) 0.51505(19) 0.0763(7) Uani 1 1 d . . . . . H2A H 0.288424 -0.220883 0.525748 0.092 Uiso 1 1 calc R U . . . C3 C 0.3586(2) -0.0519(3) 0.50702(17) 0.0732(7) Uani 1 1 d . . . . . H3A H 0.415236 -0.099021 0.512788 0.088 Uiso 1 1 calc R U . . . C4 C 0.35163(17) 0.0907(2) 0.49049(15) 0.0601(6) Uani 1 1 d . . . . . H4A H 0.403131 0.138073 0.484684 0.072 Uiso 1 1 calc R U . . . C5 C 0.26785(15) 0.1634(2) 0.48251(12) 0.0486(5) Uani 1 1 d . . . . . C6 C 0.16737(14) 0.3783(2) 0.43727(12) 0.0478(5) Uani 1 1 d . . . . . C7 C 0.08490(15) 0.2739(2) 0.41164(13) 0.0538(5) Uani 1 1 d . . . . . H7A H 0.082292 0.223883 0.362385 0.065 Uiso 1 1 calc R U . . . H7B H 0.024174 0.322574 0.399554 0.065 Uiso 1 1 calc R U . . . C8 C 0.10190(15) 0.1717(2) 0.48237(13) 0.0516(5) Uani 1 1 d . . . . . H8A H 0.046700 0.108181 0.469738 0.062 Uiso 1 1 calc R U . . . C9 C 0.19126(16) 0.0892(2) 0.49181(13) 0.0524(5) Uani 1 1 d . . . . . C10 C 0.11318(15) 0.2573(2) 0.55817(13) 0.0512(5) Uani 1 1 d . . . . . C11 C 0.09368(17) 0.1905(3) 0.62440(15) 0.0605(6) Uani 1 1 d . . . . . C12 C 0.12202(16) 0.4112(3) 0.69656(14) 0.0596(6) Uani 1 1 d . . . . . C13 C 0.12287(19) 0.4833(3) 0.76556(16) 0.0766(7) Uani 1 1 d . . . . . H13A H 0.108548 0.437334 0.806658 0.092 Uiso 1 1 calc R U . . . C14 C 0.1451(2) 0.6240(4) 0.77276(18) 0.0821(8) Uani 1 1 d . . . . . H14A H 0.144962 0.673285 0.818764 0.099 Uiso 1 1 calc R U . . . C15 C 0.16770(18) 0.6930(3) 0.71273(18) 0.0758(8) Uani 1 1 d . . . . . H15A H 0.182908 0.788122 0.718446 0.091 Uiso 1 1 calc R U . . . C16 C 0.16761(16) 0.6206(2) 0.64430(16) 0.0617(6) Uani 1 1 d . . . . . H16A H 0.183340 0.666959 0.604054 0.074 Uiso 1 1 calc R U . . . C17 C 0.14402(14) 0.4778(2) 0.63493(13) 0.0525(5) Uani 1 1 d . . . . . C18 C 0.13867(14) 0.3943(2) 0.56403(13) 0.0481(5) Uani 1 1 d . . . . . C19 C 0.34511(15) 0.3906(2) 0.47456(14) 0.0527(5) Uani 1 1 d . . . . . H19A H 0.324834 0.485776 0.456560 0.063 Uiso 1 1 calc R U . . . H19B H 0.373083 0.351848 0.437095 0.063 Uiso 1 1 calc R U . . . C20 C 0.42281(15) 0.3971(2) 0.56007(13) 0.0481(5) Uani 1 1 d . . . . . C21 C 0.40397(17) 0.4501(2) 0.62649(15) 0.0602(6) Uani 1 1 d . . . . . H21A H 0.341490 0.476333 0.619473 0.072 Uiso 1 1 calc R U . . . C22 C 0.4770(2) 0.4644(3) 0.70313(16) 0.0697(7) Uani 1 1 d . . . . . H22A H 0.463583 0.499422 0.747471 0.084 Uiso 1 1 calc R U . . . C23 C 0.56967(18) 0.4267(3) 0.71370(15) 0.0664(6) Uani 1 1 d . . . . . H23A H 0.618953 0.437320 0.765101 0.080 Uiso 1 1 calc R U . . . C24 C 0.58958(17) 0.3736(2) 0.64887(15) 0.0625(6) Uani 1 1 d . . . . . H24A H 0.652177 0.347395 0.656265 0.075 Uiso 1 1 calc R U . . . C25 C 0.51662(15) 0.3591(2) 0.57259(14) 0.0550(5) Uani 1 1 d . . . . . H25A H 0.530615 0.323155 0.528718 0.066 Uiso 1 1 calc R U . . . C26 C 0.15698(15) 0.4807(2) 0.36748(13) 0.0537(5) Uani 1 1 d . . . . . C27 C 0.1704(2) 0.4305(3) 0.29798(15) 0.0705(7) Uani 1 1 d . . . . . H27A H 0.188840 0.337635 0.296395 0.085 Uiso 1 1 calc R U . . . C28 C 0.1565(2) 0.5170(4) 0.23105(17) 0.0874(9) Uani 1 1 d . . . . . H28A H 0.164721 0.482194 0.184262 0.105 Uiso 1 1 calc R U . . . C29 C 0.1304(2) 0.6554(4) 0.2337(2) 0.0930(10) Uani 1 1 d . . . . . H29A H 0.121652 0.714052 0.188806 0.112 Uiso 1 1 calc R U . . . C30 C 0.1174(2) 0.7065(3) 0.3024(2) 0.0878(9) Uani 1 1 d . . . . . H30A H 0.099834 0.799786 0.304215 0.105 Uiso 1 1 calc R U . . . C31 C 0.13039(18) 0.6191(3) 0.36883(17) 0.0682(6) Uani 1 1 d . . . . . H31A H 0.121103 0.653906 0.415155 0.082 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 O1 0.0560(8) 0.0486(7) 0.0540(8) -0.0034(6) 0.0237(7) -0.0029(6) O2 0.1056(15) 0.0722(11) 0.0853(13) 0.0025(9) 0.0511(11) -0.0227(10) O3 0.0711(11) 0.0756(10) 0.0618(10) 0.0014(8) 0.0336(8) 0.0010(8) N1 0.0433(9) 0.0471(8) 0.0549(10) 0.0008(7) 0.0150(7) -0.0031(7) C1 0.0718(15) 0.0483(11) 0.0811(17) -0.0059(11) 0.0333(13) -0.0090(11) C2 0.0898(19) 0.0448(11) 0.099(2) -0.0037(12) 0.0405(16) 0.0026(12) C3 0.0741(16) 0.0563(13) 0.0924(19) -0.0083(12) 0.0347(15) 0.0108(12) C4 0.0577(13) 0.0538(11) 0.0740(15) -0.0087(11) 0.0305(11) 0.0009(10) C5 0.0512(11) 0.0469(10) 0.0477(11) -0.0050(8) 0.0183(9) -0.0030(9) C6 0.0471(11) 0.0494(10) 0.0456(11) -0.0039(8) 0.0156(9) -0.0020(9) C7 0.0456(11) 0.0585(12) 0.0533(12) -0.0066(9) 0.0137(9) -0.0053(9) C8 0.0465(11) 0.0521(11) 0.0568(12) -0.0054(9) 0.0198(9) -0.0099(9) C9 0.0567(12) 0.0486(10) 0.0536(12) -0.0063(9) 0.0225(10) -0.0057(9) C10 0.0451(10) 0.0563(11) 0.0554(12) -0.0002(9) 0.0225(9) -0.0018(9) C11 0.0569(13) 0.0675(13) 0.0618(14) 0.0020(11) 0.0274(11) -0.0039(11) C12 0.0477(11) 0.0750(14) 0.0543(13) -0.0065(11) 0.0170(10) 0.0030(10) C13 0.0686(16) 0.106(2) 0.0567(15) -0.0088(14) 0.0245(12) 0.0078(15) C14 0.0694(17) 0.106(2) 0.0645(17) -0.0310(16) 0.0171(13) 0.0027(15) C15 0.0552(14) 0.0808(16) 0.0828(19) -0.0297(15) 0.0158(13) -0.0020(12) C16 0.0491(12) 0.0645(13) 0.0694(15) -0.0139(11) 0.0196(11) -0.0010(10) C17 0.0390(10) 0.0635(12) 0.0534(12) -0.0074(10) 0.0154(9) 0.0021(9) C18 0.0412(10) 0.0541(11) 0.0504(12) -0.0001(9) 0.0186(9) 0.0022(8) C19 0.0467(11) 0.0551(11) 0.0573(13) 0.0025(9) 0.0204(9) -0.0069(9) C20 0.0472(10) 0.0434(9) 0.0550(12) 0.0023(8) 0.0204(9) -0.0037(8) C21 0.0519(12) 0.0651(13) 0.0665(14) -0.0093(11) 0.0255(11) -0.0056(10) C22 0.0741(16) 0.0779(16) 0.0595(15) -0.0125(12) 0.0276(12) -0.0137(13) C23 0.0620(14) 0.0696(14) 0.0570(14) 0.0062(11) 0.0096(11) -0.0104(12) C24 0.0499(12) 0.0636(13) 0.0695(15) 0.0104(11) 0.0170(11) 0.0004(10) C25 0.0513(12) 0.0552(11) 0.0606(13) 0.0006(10) 0.0231(10) 0.0010(9) C26 0.0486(11) 0.0590(12) 0.0490(12) 0.0066(9) 0.0129(9) -0.0021(9) C27 0.0785(17) 0.0775(15) 0.0540(14) 0.0011(12) 0.0228(12) -0.0076(13) C28 0.088(2) 0.114(2) 0.0554(16) 0.0093(15) 0.0215(14) -0.0173(19) C29 0.0810(19) 0.109(2) 0.075(2) 0.0411(18) 0.0130(15) -0.0092(18) C30 0.084(2) 0.0754(17) 0.098(2) 0.0358(16) 0.0276(17) 0.0095(15) C31 0.0644(14) 0.0626(13) 0.0757(16) 0.0116(12) 0.0237(12) 0.0044(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C18 O1 C6 116.15(15) . . ? C12 O3 C11 121.89(18) . . ? C5 N1 C6 121.97(16) . . ? C5 N1 C19 119.84(17) . . ? C6 N1 C19 118.07(16) . . ? C9 C1 C2 121.2(2) . . ? C9 C1 H1A 119.4 . . ? C2 C1 H1A 119.4 . . ? C3 C2 C1 118.9(2) . . ? C3 C2 H2A 120.5 . . ? C1 C2 H2A 120.5 . . ? C2 C3 C4 121.1(2) . . ? C2 C3 H3A 119.4 . . ? C4 C3 H3A 119.4 . . ? C3 C4 C5 120.3(2) . . ? C3 C4 H4A 119.8 . . ? C5 C4 H4A 119.8 . . ? C4 C5 N1 121.37(19) . . ? C4 C5 C9 118.64(19) . . ? N1 C5 C9 119.99(19) . . ? N1 C6 O1 108.63(15) . . ? N1 C6 C7 111.40(16) . . ? O1 C6 C7 107.65(16) . . ? N1 C6 C26 112.43(17) . . ? O1 C6 C26 105.64(16) . . ? C7 C6 C26 110.78(17) . . ? C6 C7 C8 108.02(16) . . ? C6 C7 H7A 110.1 . . ? C8 C7 H7A 110.1 . . ? C6 C7 H7B 110.1 . . ? C8 C7 H7B 110.1 . . ? H7A C7 H7B 108.4 . . ? C9 C8 C10 112.39(17) . . ? C9 C8 C7 107.31(17) . . ? C10 C8 C7 107.20(17) . . ? C9 C8 H8A 110.0 . . ? C10 C8 H8A 110.0 . . ? C7 C8 H8A 110.0 . . ? C1 C9 C5 119.8(2) . . ? C1 C9 C8 123.2(2) . . ? C5 C9 C8 116.93(18) . . ? C18 C10 C11 120.1(2) . . ? C18 C10 C8 121.63(19) . . ? C11 C10 C8 118.25(19) . . ? O2 C11 O3 116.6(2) . . ? O2 C11 C10 125.3(2) . . ? O3 C11 C10 118.1(2) . . ? O3 C12 C13 117.3(2) . . ? O3 C12 C17 121.4(2) . . ? C13 C12 C17 121.2(2) . . ? C14 C13 C12 119.2(3) . . ? C14 C13 H13A 120.4 . . ? C12 C13 H13A 120.4 . . ? C13 C14 C15 121.0(3) . . ? C13 C14 H14A 119.5 . . ? C15 C14 H14A 119.5 . . ? C16 C15 C14 119.8(3) . . ? C16 C15 H15A 120.1 . . ? C14 C15 H15A 120.1 . . ? C15 C16 C17 120.5(3) . . ? C15 C16 H16A 119.8 . . ? C17 C16 H16A 119.8 . . ? C12 C17 C16 118.4(2) . . ? C12 C17 C18 117.2(2) . . ? C16 C17 C18 124.4(2) . . ? C10 C18 O1 123.87(19) . . ? C10 C18 C17 121.27(19) . . ? O1 C18 C17 114.86(18) . . ? N1 C19 C20 116.03(17) . . ? N1 C19 H19A 108.3 . . ? C20 C19 H19A 108.3 . . ? N1 C19 H19B 108.3 . . ? C20 C19 H19B 108.3 . . ? H19A C19 H19B 107.4 . . ? C21 C20 C25 118.2(2) . . ? C21 C20 C19 121.23(19) . . ? C25 C20 C19 120.4(2) . . ? C22 C21 C20 120.7(2) . . ? C22 C21 H21A 119.7 . . ? C20 C21 H21A 119.7 . . ? C23 C22 C21 119.9(2) . . ? C23 C22 H22A 120.1 . . ? C21 C22 H22A 120.1 . . ? C24 C23 C22 120.2(2) . . ? C24 C23 H23A 119.9 . . ? C22 C23 H23A 119.9 . . ? C23 C24 C25 119.8(2) . . ? C23 C24 H24A 120.1 . . ? C25 C24 H24A 120.1 . . ? C24 C25 C20 121.2(2) . . ? C24 C25 H25A 119.4 . . ? C20 C25 H25A 119.4 . . ? C31 C26 C27 118.8(2) . . ? C31 C26 C6 122.9(2) . . ? C27 C26 C6 118.2(2) . . ? C28 C27 C26 120.5(3) . . ? C28 C27 H27A 119.7 . . ? C26 C27 H27A 119.7 . . ? C29 C28 C27 119.9(3) . . ? C29 C28 H28A 120.1 . . ? C27 C28 H28A 120.1 . . ? C30 C29 C28 120.1(3) . . ? C30 C29 H29A 120.0 . . ? C28 C29 H29A 120.0 . . ? C29 C30 C31 119.8(3) . . ? C29 C30 H30A 120.1 . . ? C31 C30 H30A 120.1 . . ? C26 C31 C30 120.9(3) . . ? C26 C31 H31A 119.5 . . ? C30 C31 H31A 119.5 . . ? 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 O1 C18 1.354(2) . ? O1 C6 1.481(2) . ? O2 C11 1.209(3) . ? O3 C12 1.373(3) . ? O3 C11 1.379(3) . ? N1 C5 1.402(2) . ? N1 C6 1.442(2) . ? N1 C19 1.464(2) . ? C1 C9 1.381(3) . ? C1 C2 1.384(4) . ? C1 H1A 0.9300 . ? C2 C3 1.375(4) . ? C2 H2A 0.9300 . ? C3 C4 1.383(3) . ? C3 H3A 0.9300 . ? C4 C5 1.392(3) . ? C4 H4A 0.9300 . ? C5 C9 1.405(3) . ? C6 C7 1.516(3) . ? C6 C26 1.521(3) . ? C7 C8 1.516(3) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.505(3) . ? C8 C10 1.508(3) . ? C8 H8A 0.9800 . ? C10 C18 1.352(3) . ? C10 C11 1.440(3) . ? C12 C13 1.381(3) . ? C12 C17 1.388(3) . ? C13 C14 1.374(4) . ? C13 H13A 0.9300 . ? C14 C15 1.380(4) . ? C14 H14A 0.9300 . ? C15 C16 1.377(4) . ? C15 H15A 0.9300 . ? C16 C17 1.400(3) . ? C16 H16A 0.9300 . ? C17 C18 1.446(3) . ? C19 C20 1.512(3) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 C21 1.384(3) . ? C20 C25 1.385(3) . ? C21 C22 1.383(3) . ? C21 H21A 0.9300 . ? C22 C23 1.375(4) . ? C22 H22A 0.9300 . ? C23 C24 1.368(4) . ? C23 H23A 0.9300 . ? C24 C25 1.378(3) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? C26 C31 1.379(3) . ? C26 C27 1.384(3) . ? C27 C28 1.380(4) . ? C27 H27A 0.9300 . ? C28 C29 1.379(5) . ? C28 H28A 0.9300 . ? C29 C30 1.373(5) . ? C29 H29A 0.9300 . ? C30 C31 1.380(4) . ? C30 H30A 0.9300 . ? C31 H31A 0.9300 . ? 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 C9 C1 C2 C3 -0.6(4) . . . . ? C1 C2 C3 C4 -0.5(4) . . . . ? C2 C3 C4 C5 0.7(4) . . . . ? C3 C4 C5 N1 179.3(2) . . . . ? C3 C4 C5 C9 0.2(3) . . . . ? C6 N1 C5 C4 163.6(2) . . . . ? C19 N1 C5 C4 -12.2(3) . . . . ? C6 N1 C5 C9 -17.3(3) . . . . ? C19 N1 C5 C9 166.91(19) . . . . ? C5 N1 C6 O1 107.8(2) . . . . ? C19 N1 C6 O1 -76.3(2) . . . . ? C5 N1 C6 C7 -10.6(3) . . . . ? C19 N1 C6 C7 165.27(18) . . . . ? C5 N1 C6 C26 -135.63(19) . . . . ? C19 N1 C6 C26 40.2(2) . . . . ? C18 O1 C6 N1 -77.90(19) . . . . ? C18 O1 C6 C7 42.9(2) . . . . ? C18 O1 C6 C26 161.26(16) . . . . ? N1 C6 C7 C8 51.7(2) . . . . ? O1 C6 C7 C8 -67.3(2) . . . . ? C26 C6 C7 C8 177.64(17) . . . . ? C6 C7 C8 C9 -65.7(2) . . . . ? C6 C7 C8 C10 55.2(2) . . . . ? C2 C1 C9 C5 1.4(4) . . . . ? C2 C1 C9 C8 179.9(2) . . . . ? C4 C5 C9 C1 -1.2(3) . . . . ? N1 C5 C9 C1 179.7(2) . . . . ? C4 C5 C9 C8 -179.76(19) . . . . ? N1 C5 C9 C8 1.1(3) . . . . ? C10 C8 C9 C1 103.7(2) . . . . ? C7 C8 C9 C1 -138.7(2) . . . . ? C10 C8 C9 C5 -77.8(2) . . . . ? C7 C8 C9 C5 39.8(2) . . . . ? C9 C8 C10 C18 96.0(2) . . . . ? C7 C8 C10 C18 -21.7(3) . . . . ? C9 C8 C10 C11 -85.6(2) . . . . ? C7 C8 C10 C11 156.74(19) . . . . ? C12 O3 C11 O2 -178.2(2) . . . . ? C12 O3 C11 C10 0.8(3) . . . . ? C18 C10 C11 O2 -179.5(2) . . . . ? C8 C10 C11 O2 2.0(4) . . . . ? C18 C10 C11 O3 1.6(3) . . . . ? C8 C10 C11 O3 -176.90(18) . . . . ? C11 O3 C12 C13 177.9(2) . . . . ? C11 O3 C12 C17 -2.7(3) . . . . ? O3 C12 C13 C14 179.9(2) . . . . ? C17 C12 C13 C14 0.6(4) . . . . ? C12 C13 C14 C15 -0.8(4) . . . . ? C13 C14 C15 C16 0.3(4) . . . . ? C14 C15 C16 C17 0.5(4) . . . . ? O3 C12 C17 C16 -179.1(2) . . . . ? C13 C12 C17 C16 0.2(3) . . . . ? O3 C12 C17 C18 2.3(3) . . . . ? C13 C12 C17 C18 -178.4(2) . . . . ? C15 C16 C17 C12 -0.8(3) . . . . ? C15 C16 C17 C18 177.7(2) . . . . ? C11 C10 C18 O1 178.85(18) . . . . ? C8 C10 C18 O1 -2.7(3) . . . . ? C11 C10 C18 C17 -2.0(3) . . . . ? C8 C10 C18 C17 176.45(18) . . . . ? C6 O1 C18 C10 -8.4(3) . . . . ? C6 O1 C18 C17 172.33(16) . . . . ? C12 C17 C18 C10 0.1(3) . . . . ? C16 C17 C18 C10 -178.4(2) . . . . ? C12 C17 C18 O1 179.33(17) . . . . ? C16 C17 C18 O1 0.8(3) . . . . ? C5 N1 C19 C20 -63.2(3) . . . . ? C6 N1 C19 C20 120.9(2) . . . . ? N1 C19 C20 C21 -58.9(3) . . . . ? N1 C19 C20 C25 125.6(2) . . . . ? C25 C20 C21 C22 0.0(3) . . . . ? C19 C20 C21 C22 -175.6(2) . . . . ? C20 C21 C22 C23 0.5(4) . . . . ? C21 C22 C23 C24 -0.7(4) . . . . ? C22 C23 C24 C25 0.6(4) . . . . ? C23 C24 C25 C20 -0.1(3) . . . . ? C21 C20 C25 C24 -0.1(3) . . . . ? C19 C20 C25 C24 175.44(19) . . . . ? N1 C6 C26 C31 -127.5(2) . . . . ? O1 C6 C26 C31 -9.2(3) . . . . ? C7 C6 C26 C31 107.1(2) . . . . ? N1 C6 C26 C27 55.7(3) . . . . ? O1 C6 C26 C27 174.02(19) . . . . ? C7 C6 C26 C27 -69.7(3) . . . . ? C31 C26 C27 C28 -0.6(4) . . . . ? C6 C26 C27 C28 176.4(2) . . . . ? C26 C27 C28 C29 0.9(4) . . . . ? C27 C28 C29 C30 -0.6(5) . . . . ? C28 C29 C30 C31 0.0(5) . . . . ? C27 C26 C31 C30 -0.1(4) . . . . ? C6 C26 C31 C30 -176.9(2) . . . . ? C29 C30 C31 C26 0.4(4) . . . . ?