#------------------------------------------------------------------------------ #$Date: 2019-10-09 11:48:58 +0300 (Wed, 09 Oct 2019) $ #$Revision: 219201 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234503.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_7234503 loop_ _publ_author_name 'Lisa M. Kozycz' 'Chang Guo' 'Joseph G. Manion' 'Andrew J. Tilley' 'Alan J. Lough' 'Yuning Li' 'Dwight S. Seferos' _publ_section_title ; Enhanced electron mobility in crystalline thionated naphthalene diimides ; _journal_name_full 'Journal of Materials Chemistry C' _journal_page_first 11505 _journal_page_last 11515 _journal_paper_doi 10.1039/C5TC02753E _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C38 H54 N2 O2 S2' _chemical_formula_sum 'C38 H54 N2 O2 S2' _chemical_formula_weight 634.95 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 87.196(2) _cell_angle_beta 85.342(2) _cell_angle_gamma 74.748(2) _cell_formula_units_Z 1 _cell_length_a 4.6497(2) _cell_length_b 6.8344(3) _cell_length_c 27.9597(12) _cell_measurement_reflns_used 8611 _cell_measurement_temperature 147(2) _cell_measurement_theta_max 66.51 _cell_measurement_theta_min 3.17 _cell_volume 854.02(6) _computing_cell_refinement APEX2 _computing_data_collection 'APEX2 (Bruker, 2007)' _computing_data_reduction 'SAINT (Bruker, 2007)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT (Sheldrick, 2008)' _diffrn_ambient_temperature 147(2) _diffrn_measured_fraction_theta_full 0.975 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0562 _diffrn_reflns_av_unetI/netI 0.0295 _diffrn_reflns_Laue_measured_fraction_full 0.975 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 25447 _diffrn_reflns_point_group_measured_fraction_full 0.975 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 67.522 _diffrn_reflns_theta_max 67.522 _diffrn_reflns_theta_min 3.173 _diffrn_source 'Bruker ImuS with multi-layer optics' _exptl_absorpt_coefficient_mu 1.680 _exptl_absorpt_correction_T_max 0.7529 _exptl_absorpt_correction_T_min 0.6132 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.235 _exptl_crystal_description needle _exptl_crystal_F_000 344 _exptl_crystal_size_max 0.390 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.212 _refine_diff_density_min -0.265 _refine_diff_density_rms 0.040 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 218 _refine_ls_number_reflns 3022 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0547 _refine_ls_R_factor_gt 0.0443 _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^)+(0.0451P)^2^+0.5785P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1168 _refine_ls_wR_factor_ref 0.1222 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2487 _reflns_number_total 3022 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file J-Mater-Chem-C-2015-3-11505.cif _cod_data_source_block d1550_a _cod_database_code 7234503 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.560 _shelx_estimated_absorpt_t_max 0.967 _shelx_res_file ; d1550_a.res created by SHELXL-2014/7 TITL d1550_a.res in P-1 REM Old TITL d1550 in P-1 REM SHELXT solution in P-1 REM R1 0.225, Rweak 0.012, Alpha 0.038, Orientation as input REM Formula found by SHELXT: C19 N S2 CELL 1.54178 4.6497 6.8344 27.9597 87.196 85.342 74.748 ZERR 1.000 0.0002 0.0003 0.0012 0.002 0.002 0.002 LATT 1 SFAC C H N O S UNIT 38 54 2 2 2 TEMP -126.190 SIZE 0.02 0.10 0.39 ACTA OMIT 0 0 1 L.S. 5 BOND $H FMAP 2 HTAB CONF PLAN 20 WGHT 0.045100 0.578500 FVAR 0.83404 PART 1 S1 5 0.903035 0.889480 0.588560 10.50000 0.02517 0.02165 = 0.03910 -0.00756 -0.00735 -0.00685 S2 5 0.464586 0.349162 0.654427 10.50000 0.05001 0.02265 = 0.01467 -0.00103 -0.00097 -0.01030 PART 2 O1 4 0.880995 0.882289 0.573742 10.50000 0.04112 0.04433 = 0.05109 -0.00839 -0.01138 -0.02018 O2 4 0.437673 0.358891 0.653374 10.50000 0.09380 0.07655 = 0.05989 -0.00048 -0.00454 -0.02939 PART 0 N1 3 0.666515 0.615372 0.614593 11.00000 0.02323 0.04667 = 0.05184 -0.03336 -0.01194 0.00509 C1 1 0.551131 0.583427 0.436047 11.00000 0.02197 0.03416 = 0.04799 -0.02411 -0.01238 0.01062 C2 1 0.697719 0.732662 0.441273 11.00000 0.02906 0.03346 = 0.05911 -0.02363 -0.01391 0.00624 AFIX 43 H2A 2 0.756163 0.804064 0.413768 11.00000 -1.20000 AFIX 0 C3 1 0.759755 0.778353 0.486902 11.00000 0.02556 0.03488 = 0.06120 -0.02667 -0.01426 0.00542 AFIX 43 H3A 2 0.859536 0.881398 0.489930 11.00000 -1.20000 AFIX 0 C4 1 0.679756 0.677673 0.527479 11.00000 0.01789 0.03390 = 0.06000 -0.03080 -0.01176 0.00768 C5 1 0.532144 0.523491 0.523017 11.00000 0.01738 0.03073 = 0.05224 -0.02650 -0.01011 0.00870 C6 1 0.748789 0.727662 0.575409 11.00000 0.02193 0.04138 = 0.06497 -0.03698 -0.01376 0.00918 C7 1 0.519573 0.462759 0.611845 11.00000 0.03271 0.03162 = 0.05226 -0.02348 -0.01839 0.01421 C8 1 0.733476 0.665483 0.662882 11.00000 0.03284 0.07694 = 0.06690 -0.05591 -0.02092 0.01276 AFIX 23 H8A 2 0.909478 0.722262 0.659654 11.00000 -1.20000 H8B 2 0.784604 0.539594 0.683007 11.00000 -1.20000 AFIX 0 C9 1 0.470421 0.817943 0.687812 11.00000 0.02582 0.04638 = 0.04907 -0.02968 -0.01030 0.00202 AFIX 23 H9A 2 0.370301 0.919067 0.663829 11.00000 -1.20000 H9B 2 0.323532 0.746348 0.702223 11.00000 -1.20000 AFIX 0 C10 1 0.573456 0.926576 0.726909 11.00000 0.02643 0.03651 = 0.03572 -0.01694 -0.00635 -0.00245 AFIX 23 H10A 2 0.673645 0.824726 0.750744 11.00000 -1.20000 H10B 2 0.721793 0.996671 0.712349 11.00000 -1.20000 AFIX 0 C11 1 0.317244 1.080901 0.752538 11.00000 0.02640 0.03088 = 0.02969 -0.01153 -0.00098 -0.00384 AFIX 23 H11A 2 0.194842 1.007865 0.773391 11.00000 -1.20000 H11B 2 0.188179 1.162225 0.728349 11.00000 -1.20000 AFIX 0 C12 1 0.423870 1.223452 0.783017 11.00000 0.02564 0.03054 = 0.02917 -0.01095 -0.00182 -0.00472 AFIX 23 H12A 2 0.543676 1.142356 0.808293 11.00000 -1.20000 H12B 2 0.556281 1.289963 0.762465 11.00000 -1.20000 AFIX 0 C13 1 0.171280 1.386568 0.806729 11.00000 0.02788 0.02954 = 0.02928 -0.00833 -0.00095 -0.00481 AFIX 23 H13A 2 0.045355 1.463518 0.781640 11.00000 -1.20000 H13B 2 0.044683 1.320411 0.828624 11.00000 -1.20000 AFIX 0 C14 1 0.280960 1.534138 0.835013 11.00000 0.02727 0.02682 = 0.03074 -0.00833 -0.00017 -0.00639 AFIX 23 H14A 2 0.398595 1.605316 0.812694 11.00000 -1.20000 H14B 2 0.416369 1.455990 0.858794 11.00000 -1.20000 AFIX 0 C15 1 0.032209 1.691636 0.861237 11.00000 0.02888 0.02822 = 0.03260 -0.00870 -0.00025 -0.00469 AFIX 23 H15A 2 -0.106554 1.767418 0.837630 11.00000 -1.20000 H15B 2 -0.081782 1.620847 0.884313 11.00000 -1.20000 AFIX 0 C16 1 0.144109 1.841749 0.888173 11.00000 0.02851 0.02766 = 0.03047 -0.00816 -0.00030 -0.00614 AFIX 23 H16A 2 0.255509 1.913933 0.865001 11.00000 -1.20000 H16B 2 0.285388 1.765707 0.911402 11.00000 -1.20000 AFIX 0 C17 1 -0.103816 1.997808 0.915107 11.00000 0.02993 0.02706 = 0.03146 -0.00884 -0.00159 -0.00237 AFIX 23 H17A 2 -0.249841 2.069740 0.892120 11.00000 -1.20000 H17B 2 -0.209556 1.925951 0.939275 11.00000 -1.20000 AFIX 0 C18 1 0.007052 2.153347 0.940291 11.00000 0.03654 0.02984 = 0.03327 -0.00914 -0.00387 -0.00436 AFIX 23 H18A 2 0.115563 2.224059 0.916288 11.00000 -1.20000 H18B 2 0.149890 2.082097 0.963811 11.00000 -1.20000 AFIX 0 C19 1 -0.245066 2.310154 0.966254 11.00000 0.04885 0.03334 = 0.04315 -0.01601 -0.00385 -0.00192 AFIX 137 H19A 2 -0.161885 2.407700 0.981295 11.00000 -1.50000 H19B 2 -0.348348 2.241728 0.990996 11.00000 -1.50000 H19C 2 -0.386949 2.381781 0.943153 11.00000 -1.50000 AFIX 0 HKLF 4 REM d1550_a.res in P-1 REM R1 = 0.0443 for 2487 Fo > 4sig(Fo) and 0.0547 for all 3022 data REM 218 parameters refined using 0 restraints END WGHT 0.0283 0.6374 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.212, deepest hole -0.265, 1-sigma level 0.040 Q1 1 0.9123 0.8258 0.6376 11.00000 0.05 0.21 Q2 1 0.8181 0.5820 0.6710 11.00000 0.05 0.18 Q3 1 0.6026 0.6578 0.4406 11.00000 0.05 0.18 Q4 1 0.5000 0.5000 0.5000 10.50000 0.05 0.17 Q5 1 0.5918 0.6142 0.5234 11.00000 0.05 0.17 Q6 1 0.1605 1.6180 0.8468 11.00000 0.05 0.17 Q7 1 0.3132 1.2994 0.7998 11.00000 0.05 0.16 Q8 1 0.6168 0.6854 0.6814 11.00000 0.05 0.16 Q9 1 0.5943 0.1306 0.6298 11.00000 0.05 0.15 Q10 1 0.6691 0.7087 0.5502 11.00000 0.05 0.15 Q11 1 0.7043 0.4564 0.6886 11.00000 0.05 0.15 Q12 1 0.5060 0.8676 0.7102 11.00000 0.05 0.15 Q13 1 0.3535 1.1640 0.7686 11.00000 0.05 0.15 Q14 1 0.5510 1.5780 0.8102 11.00000 0.05 0.15 Q15 1 0.8424 0.8447 0.3982 11.00000 0.05 0.14 Q16 1 0.0036 1.9148 0.9009 11.00000 0.05 0.14 Q17 1 0.4438 1.0047 0.7395 11.00000 0.05 0.13 Q18 1 0.1948 1.4566 0.8269 11.00000 0.05 0.13 Q19 1 0.4935 0.4749 0.5437 11.00000 0.05 0.13 Q20 1 0.6076 0.5314 0.6124 11.00000 0.05 0.13 ; _shelx_res_checksum 2590 _shelx_hkl_file ; -1 0 0 916.21 50.49 -1 0 0 998.20 50.49 -1 0 0 959.60 50.49 -1 0 0 906.61 50.29 1 0 0 932.81 50.49 1 0 0 1047.30 50.49 1 0 0 979.90 50.49 1 0 0 1026.50 50.49 -2 0 0 3.70 1.90 -2 0 0 3.50 1.60 -2 0 0 3.30 1.30 -2 0 0 3.40 1.60 -2 0 0 4.60 1.50 -2 0 0 2.00 2.20 2 0 0 4.60 1.60 2 0 0 3.80 1.70 2 0 0 2.70 1.90 2 0 0 3.70 1.70 2 0 0 4.90 2.80 -3 0 0 23.40 3.30 -3 0 0 33.90 3.70 -3 0 0 26.60 4.40 -3 0 0 31.00 3.80 -3 0 0 28.50 3.70 -3 0 0 29.10 3.30 -3 0 0 37.50 4.30 -3 0 0 27.80 4.80 -3 0 0 37.10 5.20 3 0 0 21.50 4.40 3 0 0 35.40 4.30 3 0 0 24.70 2.80 3 0 0 42.10 4.60 3 0 0 31.00 3.70 -4 0 0 37.00 6.90 -4 0 0 56.29 7.10 -4 0 0 49.40 5.60 -4 0 0 53.79 5.70 -4 0 0 54.79 5.70 4 0 0 56.29 4.10 4 0 0 57.39 5.60 4 0 0 60.99 6.00 4 0 0 47.90 5.50 4 0 0 53.69 4.30 4 0 0 51.29 4.70 -5 0 0 103.59 8.40 5 0 0 93.29 6.40 5 0 0 101.09 6.80 5 0 0 106.79 6.30 5 -1 0 10.50 2.10 4 -1 0 76.99 5.10 4 -1 0 63.09 6.30 4 -1 0 59.09 6.20 4 -1 0 72.39 4.80 4 -1 0 70.19 5.20 -4 1 0 61.89 6.40 -4 1 0 66.29 5.80 -4 1 0 67.09 8.50 -4 1 0 70.69 7.50 -4 1 0 64.69 6.50 3 -1 0 8.10 1.60 3 -1 0 5.50 2.40 3 -1 0 5.70 2.60 3 -1 0 10.00 3.70 3 -1 0 8.50 2.00 3 -1 0 8.00 3.40 3 -1 0 9.60 1.40 3 -1 0 10.90 3.00 -3 1 0 10.60 4.00 -3 1 0 7.10 2.30 -3 1 0 6.20 2.60 -3 1 0 10.30 2.90 -3 1 0 7.30 3.70 -3 1 0 8.00 4.20 -3 1 0 7.00 3.40 -3 1 0 8.60 2.60 -3 1 0 6.00 2.50 -3 1 0 6.60 2.40 -3 1 0 9.50 2.80 2 -1 0 131.89 9.50 2 -1 0 128.79 8.00 2 -1 0 138.09 8.30 2 -1 0 137.19 8.10 2 -1 0 127.59 8.20 2 -1 0 123.49 7.20 -2 1 0 132.39 8.10 -2 1 0 143.69 8.00 -2 1 0 126.29 8.10 -2 1 0 136.39 8.60 -2 1 0 139.49 7.90 1 -1 0 6294.27 353.66 1 -1 0 6994.10 353.56 1 -1 0 6871.41 353.76 1 -1 0 7322.57 355.16 1 -1 0 6977.70 356.26 1 -1 0 6304.97 353.56 1 -1 0 6496.75 354.06 -1 1 0 6664.23 353.56 -1 1 0 6656.23 353.76 -1 1 0 6786.42 353.66 -1 1 0 7506.85 354.86 -1 1 0 7037.80 355.16 -1 1 0 7069.39 355.66 0 -1 0 284.97 15.30 0 -1 0 315.87 15.20 0 -1 0 299.07 15.00 0 -1 0 294.77 15.10 0 1 0 275.17 15.30 0 1 0 258.87 15.10 0 1 0 264.17 15.00 0 1 0 301.77 15.00 0 1 0 288.47 15.30 0 1 0 300.27 15.20 0 1 0 273.27 15.20 -1 -1 0 72.29 4.60 -1 -1 0 74.09 4.40 -1 -1 0 78.09 4.40 1 1 0 65.69 4.70 1 1 0 82.09 4.90 1 1 0 73.89 4.60 1 1 0 64.69 4.60 -2 -1 0 71.89 4.60 -2 -1 0 83.69 5.30 -2 -1 0 82.39 5.30 -2 -1 0 81.79 5.60 -2 -1 0 81.19 5.30 2 1 0 80.99 5.80 2 1 0 79.09 5.60 2 1 0 75.29 5.40 2 1 0 79.69 6.30 2 1 0 66.69 5.40 -3 -1 0 6.10 2.60 -3 -1 0 5.80 3.80 -3 -1 0 3.90 2.40 -3 -1 0 -8.40 4.50 -3 -1 0 3.50 3.90 -3 -1 0 7.70 2.90 -3 -1 0 6.90 2.90 3 1 0 4.20 2.40 3 1 0 3.40 1.10 3 1 0 4.20 3.10 3 1 0 3.90 2.90 3 1 0 6.70 2.60 3 1 0 1.00 2.00 -4 -1 0 187.78 11.50 -4 -1 0 218.78 17.40 -4 -1 0 187.98 12.20 -4 -1 0 156.08 11.70 -4 -1 0 208.28 15.40 -4 -1 0 202.98 14.20 -4 -1 0 159.08 12.70 4 1 0 183.38 11.70 4 1 0 173.58 10.80 4 1 0 159.48 10.00 4 1 0 169.98 11.30 4 1 0 166.38 10.50 4 1 0 170.98 10.60 -5 -1 0 6.20 3.60 5 1 0 8.40 2.20 5 1 0 4.20 2.00 5 1 0 4.40 2.00 4 -2 0 -1.60 1.60 4 -2 0 0.00 2.80 4 -2 0 1.20 3.30 4 -2 0 0.30 1.80 4 -2 0 3.10 1.90 -4 2 0 -0.30 2.80 -4 2 0 2.90 3.30 -4 2 0 0.80 3.00 3 -2 0 43.20 4.90 3 -2 0 28.00 4.30 3 -2 0 28.20 3.40 3 -2 0 48.20 5.00 3 -2 0 35.20 3.10 3 -2 0 39.30 3.90 -3 2 0 49.50 4.80 -3 2 0 53.09 6.80 -3 2 0 55.39 5.40 -3 2 0 50.39 5.10 -3 2 0 30.50 4.00 -3 2 0 31.30 5.50 -3 2 0 39.00 5.70 -3 2 0 41.80 4.70 -3 2 0 52.49 5.20 2 -2 0 622.04 33.30 2 -2 0 631.84 33.40 2 -2 0 635.94 33.60 2 -2 0 568.74 33.80 2 -2 0 635.54 32.70 2 -2 0 618.74 33.90 2 -2 0 623.74 35.10 -2 2 0 676.83 33.70 -2 2 0 683.73 33.40 -2 2 0 597.94 33.60 -2 2 0 602.44 34.30 -2 2 0 623.54 34.40 1 -2 0 115.29 6.90 1 -2 0 116.29 7.00 1 -2 0 99.79 6.40 1 -2 0 105.19 6.60 1 -2 0 115.59 7.70 1 -2 0 99.39 6.40 -1 2 0 114.99 6.50 -1 2 0 111.79 7.20 -1 2 0 117.79 7.50 -1 2 0 107.09 6.40 -1 2 0 113.09 6.70 0 -2 0 287.57 15.10 0 -2 0 278.97 14.80 0 -2 0 295.87 15.00 0 -2 0 274.57 14.80 0 -2 0 289.87 15.40 0 -2 0 248.68 15.30 0 2 0 273.67 15.00 0 2 0 272.57 15.30 0 2 0 286.27 15.50 0 2 0 285.07 15.10 0 2 0 285.87 14.70 0 2 0 259.57 14.70 -1 -2 0 2.80 1.20 -1 -2 0 2.10 1.30 -1 -2 0 3.20 1.10 -1 -2 0 2.70 1.10 -1 -2 0 4.60 1.50 1 2 0 2.60 1.00 1 2 0 1.10 1.40 1 2 0 4.10 1.70 1 2 0 5.10 1.50 1 2 0 1.40 1.60 -2 -2 0 22.40 2.70 -2 -2 0 25.80 3.40 -2 -2 0 25.80 3.20 -2 -2 0 34.00 3.40 2 2 0 22.20 3.70 2 2 0 40.70 4.30 2 2 0 31.10 3.50 2 2 0 33.90 3.70 2 2 0 28.90 3.70 -3 -2 0 101.19 8.80 -3 -2 0 104.09 7.20 -3 -2 0 90.49 10.10 -3 -2 0 96.89 7.30 -3 -2 0 100.69 7.70 -3 -2 0 112.29 9.90 -3 -2 0 107.09 7.80 -3 -2 0 93.09 7.20 3 2 0 96.69 7.40 3 2 0 97.19 7.70 3 2 0 89.59 7.40 3 2 0 108.89 8.60 3 2 0 93.09 6.20 3 2 0 100.39 5.80 3 2 0 101.99 7.00 -4 -2 0 181.68 15.20 -4 -2 0 168.88 11.20 -4 -2 0 131.89 11.90 -4 -2 0 157.68 11.40 -4 -2 0 161.38 13.40 -4 -2 0 167.58 11.40 4 2 0 144.89 12.90 4 2 0 168.78 10.00 4 2 0 167.08 10.10 4 2 0 171.08 11.00 4 2 0 173.88 9.80 4 2 0 170.88 9.40 -5 -2 0 19.40 4.40 -5 -2 0 24.80 6.30 5 2 0 36.20 3.30 5 2 0 36.50 3.70 5 2 0 39.20 3.90 4 -3 0 2.30 1.60 4 -3 0 2.40 1.80 4 -3 0 2.60 2.80 -4 3 0 3.00 2.50 -4 3 0 2.00 2.80 3 -3 0 433.66 22.60 3 -3 0 392.06 23.40 3 -3 0 409.06 26.00 3 -3 0 463.25 25.60 3 -3 0 437.96 23.80 3 -3 0 356.56 25.00 3 -3 0 420.26 23.10 3 -3 0 441.56 22.80 -3 3 0 412.46 24.70 -3 3 0 413.96 23.90 -3 3 0 441.36 23.90 -3 3 0 437.96 23.90 -3 3 0 451.85 24.10 -3 3 0 409.26 23.30 2 -3 0 45.60 4.60 2 -3 0 41.70 4.00 2 -3 0 42.60 4.30 2 -3 0 44.20 3.70 2 -3 0 47.90 3.30 2 -3 0 44.70 4.80 2 -3 0 42.80 4.10 2 -3 0 41.20 5.50 -2 3 0 43.10 6.20 -2 3 0 47.90 4.70 -2 3 0 39.90 4.90 -2 3 0 51.79 4.70 -2 3 0 48.20 4.30 -2 3 0 46.80 4.90 -2 3 0 47.80 4.60 -2 3 0 49.00 4.50 -2 3 0 48.70 4.50 1 -3 0 8.80 2.10 1 -3 0 7.20 1.20 1 -3 0 9.70 1.90 1 -3 0 9.90 2.20 1 -3 0 9.60 2.00 1 -3 0 10.50 3.10 1 -3 0 7.90 2.10 1 -3 0 11.20 2.30 -1 3 0 16.60 3.50 -1 3 0 12.60 2.60 -1 3 0 12.10 2.40 -1 3 0 12.80 2.40 0 -3 0 35.60 2.70 0 -3 0 35.10 3.40 0 -3 0 37.90 3.20 0 -3 0 30.80 3.30 0 -3 0 31.30 2.90 0 -3 0 37.80 4.10 0 -3 0 38.20 3.10 0 -3 0 31.80 2.70 0 3 0 32.30 3.10 0 3 0 34.10 3.40 0 3 0 33.90 4.00 -1 -3 0 115.09 7.00 -1 -3 0 117.29 7.50 -1 -3 0 119.19 7.20 -1 -3 0 104.19 6.80 -1 -3 0 137.79 7.10 -1 -3 0 134.49 7.50 -1 -3 0 125.69 6.90 -1 -3 0 117.09 6.90 1 3 0 118.59 7.90 1 3 0 117.99 7.10 1 3 0 122.29 7.20 1 3 0 120.09 7.90 1 3 0 118.89 7.30 1 3 0 122.49 7.50 1 3 0 124.39 7.90 1 3 0 112.59 7.80 -2 -3 0 186.78 10.90 -2 -3 0 190.98 10.90 -2 -3 0 182.68 10.70 -2 -3 0 193.48 10.80 2 3 0 199.78 12.30 2 3 0 174.98 11.20 2 3 0 190.08 10.10 2 3 0 191.38 11.70 2 3 0 184.78 11.90 2 3 0 183.68 11.60 -3 -3 0 72.29 6.10 -3 -3 0 75.49 6.40 -3 -3 0 70.29 6.90 -3 -3 0 76.39 6.00 -3 -3 0 77.09 6.60 -3 -3 0 74.29 6.60 -3 -3 0 79.69 9.30 -3 -3 0 76.49 6.10 -3 -3 0 74.29 8.80 -3 -3 0 77.49 7.90 3 3 0 85.99 7.80 3 3 0 70.69 5.00 3 3 0 73.39 5.40 3 3 0 76.29 4.60 3 3 0 66.69 6.80 3 3 0 77.39 7.00 -4 -3 0 2.30 3.10 -4 -3 0 3.40 3.50 -4 -3 0 1.60 4.80 -4 -3 0 0.40 4.00 -4 -3 0 3.30 5.80 -4 -3 0 1.30 3.50 -4 -3 0 3.00 5.40 4 3 0 1.70 3.10 4 3 0 1.80 1.50 4 3 0 -1.60 3.80 4 3 0 1.80 2.30 4 3 0 2.20 2.00 -5 -3 0 10.50 5.80 -5 -3 0 3.00 5.30 5 3 0 3.00 1.80 5 3 0 4.60 2.70 5 3 0 4.90 2.20 3 -4 0 1.80 2.00 3 -4 0 -0.10 2.90 3 -4 0 2.10 3.40 3 -4 0 1.90 1.80 3 -4 0 3.10 4.30 -3 4 0 3.70 3.10 -3 4 0 1.40 3.00 -3 4 0 -0.30 2.80 -3 4 0 1.20 2.30 -3 4 0 0.10 2.30 2 -4 0 75.29 6.10 2 -4 0 86.99 5.70 2 -4 0 65.99 8.60 2 -4 0 82.29 6.60 2 -4 0 91.59 7.10 2 -4 0 85.09 6.50 2 -4 0 85.39 5.20 -2 4 0 79.99 9.00 -2 4 0 86.69 6.80 -2 4 0 84.89 6.60 -2 4 0 82.29 6.90 -2 4 0 78.09 6.60 -2 4 0 81.19 7.10 -2 4 0 85.69 6.60 1 -4 0 22.60 3.20 1 -4 0 17.50 1.90 1 -4 0 16.90 3.80 1 -4 0 18.80 2.60 1 -4 0 18.90 2.90 1 -4 0 19.10 2.40 1 -4 0 13.70 2.90 1 -4 0 13.10 2.50 1 -4 0 15.60 4.40 -1 4 0 21.40 3.20 -1 4 0 16.90 3.50 -1 4 0 21.90 3.40 -1 4 0 19.90 3.20 -1 4 0 21.10 3.40 -1 4 0 19.10 3.10 -1 4 0 17.20 3.70 0 -4 0 154.18 9.00 0 -4 0 153.28 8.40 0 -4 0 153.78 8.60 0 -4 0 132.09 8.30 0 -4 0 127.99 7.80 0 -4 0 132.49 8.20 0 -4 0 142.79 8.80 0 -4 0 143.89 9.70 0 4 0 138.49 9.00 0 4 0 155.18 9.00 0 4 0 143.69 8.80 0 4 0 142.79 10.00 -1 -4 0 203.48 11.00 -1 -4 0 196.58 11.40 -1 -4 0 206.38 11.10 -1 -4 0 193.28 11.70 1 4 0 194.28 12.20 1 4 0 177.18 11.40 1 4 0 205.78 11.50 -2 -4 0 32.60 6.20 -2 -4 0 32.40 3.30 -2 -4 0 30.70 5.60 -2 -4 0 34.70 6.30 -2 -4 0 39.70 3.80 -2 -4 0 36.90 4.80 2 4 0 33.50 3.80 2 4 0 32.20 5.20 2 4 0 30.00 4.00 2 4 0 38.90 4.00 2 4 0 35.10 4.80 2 4 0 38.50 5.40 -3 -4 0 11.50 3.40 -3 -4 0 8.90 3.70 -3 -4 0 4.30 5.40 -3 -4 0 5.30 4.50 -3 -4 0 4.70 4.90 3 4 0 7.40 1.90 3 4 0 6.80 4.20 3 4 0 6.60 3.50 3 4 0 5.30 1.60 3 4 0 7.00 2.40 3 4 0 8.60 3.10 -4 -4 0 28.20 7.80 -4 -4 0 25.60 4.50 -4 -4 0 19.70 7.40 -4 -4 0 30.30 9.40 -4 -4 0 12.10 5.80 4 4 0 18.30 3.10 4 4 0 24.50 4.40 4 4 0 27.30 6.40 4 4 0 21.20 2.70 4 4 0 23.70 6.10 -5 -4 0 18.50 5.70 -5 -4 0 14.10 6.40 -5 -4 0 12.20 4.40 5 4 0 9.00 2.60 5 4 0 9.20 2.30 3 -5 0 18.00 2.30 3 -5 0 10.80 3.20 3 -5 0 31.20 5.90 -3 5 0 13.90 3.10 -3 5 0 22.70 2.90 -3 5 0 26.70 3.60 2 -5 0 4.60 4.60 2 -5 0 0.80 1.80 2 -5 0 1.60 2.80 2 -5 0 4.10 2.40 2 -5 0 -0.50 2.10 -2 5 0 -0.40 2.60 -2 5 0 0.30 2.60 -2 5 0 -0.90 3.70 -2 5 0 4.60 2.70 -2 5 0 2.90 2.70 -2 5 0 1.40 2.80 1 -5 0 11.70 3.50 1 -5 0 1.50 4.40 1 -5 0 2.50 2.30 1 -5 0 11.50 4.90 1 -5 0 11.80 3.00 1 -5 0 9.20 2.80 1 -5 0 9.70 2.30 -1 5 0 9.00 3.30 -1 5 0 6.10 2.90 -1 5 0 4.90 2.70 -1 5 0 7.40 2.90 -1 5 0 9.30 3.20 -1 5 0 12.00 3.20 -1 5 0 7.60 3.30 0 -5 0 67.99 5.30 0 -5 0 72.49 4.80 0 -5 0 52.59 6.20 0 -5 0 66.19 5.20 0 -5 0 71.19 5.70 0 -5 0 72.99 8.70 0 -5 0 67.59 8.30 0 -5 0 73.19 6.20 0 5 0 65.29 5.80 0 5 0 69.39 6.20 0 5 0 60.09 6.00 0 5 0 76.49 6.10 0 5 0 65.19 6.50 -1 -5 0 24.40 3.20 -1 -5 0 23.00 4.90 -1 -5 0 23.40 3.70 -1 -5 0 26.70 5.70 -1 -5 0 30.60 3.20 -1 -5 0 19.00 3.50 1 5 0 22.20 3.50 1 5 0 27.50 3.70 1 5 0 25.70 4.00 1 5 0 24.20 4.20 1 5 0 20.00 3.80 1 5 0 27.60 4.20 1 5 0 30.30 3.70 -2 -5 0 3.70 2.70 -2 -5 0 3.60 2.10 -2 -5 0 -2.00 3.70 -2 -5 0 1.40 2.50 -2 -5 0 2.20 4.40 -2 -5 0 0.30 4.10 -2 -5 0 -2.70 5.00 2 5 0 -0.90 2.90 2 5 0 0.50 2.90 2 5 0 1.70 3.40 2 5 0 -1.50 3.10 2 5 0 1.10 2.40 -3 -5 0 13.80 6.10 -3 -5 0 29.70 6.50 -3 -5 0 17.20 6.40 -3 -5 0 22.10 6.20 -3 -5 0 49.40 6.30 -3 -5 0 26.40 7.50 3 5 0 49.99 6.00 3 5 0 26.70 5.60 3 5 0 26.20 6.30 3 5 0 25.70 3.60 -4 -5 0 10.40 5.20 -4 -5 0 6.60 5.40 -4 -5 0 6.10 4.60 -4 -5 0 5.60 3.80 -4 -5 0 8.10 6.70 4 5 0 6.20 3.30 4 5 0 13.00 4.50 4 5 0 6.00 2.50 4 5 0 3.80 3.10 -5 -5 0 15.30 4.20 5 5 0 16.20 2.50 5 5 0 14.80 2.60 2 -6 0 1.90 1.80 2 -6 0 2.10 4.60 2 -6 0 2.10 3.40 -2 6 0 -0.60 2.30 -2 6 0 2.10 2.10 -2 6 0 1.90 2.90 1 -6 0 32.30 4.10 1 -6 0 28.40 3.70 1 -6 0 55.89 7.80 1 -6 0 23.00 5.80 1 -6 0 31.20 4.60 -1 6 0 27.90 4.30 -1 6 0 29.80 4.30 -1 6 0 28.10 4.20 -1 6 0 31.30 4.00 -1 6 0 37.80 4.80 0 -6 0 30.90 7.40 0 -6 0 28.50 8.50 0 -6 0 19.60 4.30 0 -6 0 14.40 3.60 0 -6 0 12.30 4.80 0 -6 0 14.80 3.00 0 6 0 22.50 4.50 0 6 0 13.30 3.90 0 6 0 14.80 3.50 0 6 0 8.90 3.10 -1 -6 0 7.10 6.00 -1 -6 0 8.00 5.20 -1 -6 0 12.30 3.80 -1 -6 0 12.00 5.20 -1 -6 0 6.80 3.40 -1 -6 0 14.40 3.20 1 6 0 12.60 4.40 1 6 0 10.70 3.20 1 6 0 12.50 4.00 1 6 0 16.00 3.90 -2 -6 0 152.28 9.80 -2 -6 0 99.19 13.30 -2 -6 0 133.09 13.90 -2 -6 0 121.29 9.70 2 6 0 144.99 9.80 2 6 0 127.79 11.90 2 6 0 142.79 10.70 2 6 0 153.58 11.20 2 6 0 149.39 9.60 -3 -6 0 -1.70 4.90 -3 -6 0 3.40 4.90 -3 -6 0 1.70 4.40 -3 -6 0 1.40 2.80 -3 -6 0 -0.80 4.90 3 6 0 2.40 3.50 3 6 0 2.60 4.40 3 6 0 -0.40 2.50 3 6 0 1.20 3.00 -4 -6 0 42.30 7.10 -4 -6 0 34.60 6.60 1 -7 0 4.40 2.00 1 -7 0 -0.50 3.40 1 -7 0 1.40 3.50 -1 7 0 1.90 2.50 -1 7 0 -1.80 2.00 -1 7 0 -1.60 2.50 0 -7 0 2.80 4.70 0 -7 0 3.60 2.60 0 7 0 4.10 3.00 0 7 0 6.50 3.20 0 7 0 2.50 2.70 0 7 0 5.70 3.10 -1 -7 0 391.36 26.40 -1 -7 0 375.56 23.20 -1 -7 0 408.96 24.70 1 7 0 392.16 22.20 1 7 0 377.46 22.60 -2 -7 0 12.00 5.30 -2 -7 0 10.10 4.50 2 7 0 11.50 2.90 2 7 0 12.20 3.10 2 7 0 11.70 3.70 2 7 0 12.00 3.90 -3 -7 0 14.70 4.80 -3 -7 0 19.70 5.10 -3 -7 0 12.80 3.80 3 7 0 13.20 2.70 3 7 0 23.70 3.80 3 7 0 19.10 3.10 1 8 0 38.30 4.00 1 8 0 29.10 3.30 1 8 0 32.00 3.30 -2 -8 0 1.60 3.10 -2 -8 0 5.30 3.30 2 8 -1 14.50 4.00 -2 -8 1 8.80 3.40 1 8 -1 34.10 4.00 3 7 -1 5.60 3.10 3 7 -1 4.70 3.00 3 7 -1 3.40 2.20 3 7 -1 8.30 2.50 -3 -7 1 5.30 3.40 -3 -7 1 3.10 3.80 -3 -7 1 5.80 4.20 2 7 -1 10.30 3.10 2 7 -1 14.00 4.40 2 7 -1 12.40 3.70 2 7 -1 16.60 4.20 -2 -7 1 15.50 3.40 -2 -7 1 21.70 6.60 -2 -7 1 12.00 4.70 1 7 -1 7.80 4.10 1 7 -1 7.90 3.50 1 7 -1 6.00 3.00 -1 -7 1 2.70 3.20 -1 -7 1 8.20 4.40 -1 -7 1 17.20 6.00 0 7 -1 50.09 6.00 0 7 -1 53.09 6.00 0 7 -1 50.29 5.20 0 7 -1 42.30 4.70 0 -7 1 49.80 5.20 0 -7 1 26.90 7.10 -1 7 -1 1.00 2.00 -1 7 -1 -0.60 2.40 -1 7 -1 -1.00 2.30 -1 7 -1 -0.50 1.70 1 -7 1 1.30 1.90 1 -7 1 -2.70 3.30 1 -7 1 -1.20 3.80 4 6 -1 4.30 2.20 4 6 -1 4.30 2.60 -4 -6 1 1.70 4.10 -4 -6 1 2.80 4.50 3 6 -1 6.50 2.80 3 6 -1 6.50 4.10 3 6 -1 9.50 3.50 3 6 -1 5.30 3.00 -3 -6 1 9.40 5.20 -3 -6 1 15.00 5.60 -3 -6 1 4.00 4.30 -3 -6 1 14.00 3.40 -3 -6 1 5.50 5.60 2 6 -1 79.69 7.30 2 6 -1 90.69 8.70 2 6 -1 85.79 8.20 2 6 -1 81.99 7.20 2 6 -1 66.79 9.40 -2 -6 1 98.79 11.50 -2 -6 1 101.79 11.90 -2 -6 1 91.39 7.30 -2 -6 1 88.49 7.30 1 6 -1 5.60 4.00 1 6 -1 4.30 3.20 1 6 -1 4.50 4.60 1 6 -1 3.00 3.40 -1 -6 1 1.70 6.00 -1 -6 1 1.20 3.30 -1 -6 1 2.70 4.70 -1 -6 1 11.60 5.10 -1 -6 1 3.30 3.10 0 6 -1 0.70 3.10 0 6 -1 1.30 2.90 0 6 -1 -2.30 3.40 0 -6 1 3.80 7.50 0 -6 1 4.20 3.30 0 -6 1 2.10 3.10 0 -6 1 1.50 4.20 0 -6 1 3.00 2.40 0 -6 1 2.20 5.90 -1 6 -1 93.69 7.30 -1 6 -1 71.49 7.90 -1 6 -1 99.39 7.80 -1 6 -1 96.79 7.80 -1 6 -1 96.49 7.60 1 -6 1 92.19 6.70 1 -6 1 95.59 9.90 1 -6 1 104.69 7.20 1 -6 1 99.39 7.70 1 -6 1 87.29 11.10 -2 6 -1 9.00 3.00 -2 6 -1 19.40 2.90 -2 6 -1 14.20 3.00 2 -6 1 15.10 4.50 2 -6 1 16.10 3.80 2 -6 1 17.40 2.70 5 5 -1 5.40 1.90 5 5 -1 2.30 1.90 4 5 -1 30.10 8.40 4 5 -1 28.60 3.60 4 5 -1 25.90 5.20 4 5 -1 18.00 5.00 4 5 -1 27.70 4.50 -4 -5 1 22.20 7.60 -4 -5 1 41.20 8.90 -4 -5 1 14.10 5.40 -4 -5 1 20.00 4.50 -4 -5 1 14.80 5.90 3 5 -1 358.16 21.40 3 5 -1 284.37 17.80 3 5 -1 253.77 20.60 3 5 -1 291.77 17.40 3 5 -1 308.17 18.40 -3 -5 1 307.47 18.00 -3 -5 1 351.86 19.40 -3 -5 1 301.17 21.20 -3 -5 1 316.07 22.50 2 5 -1 -0.70 2.70 2 5 -1 -1.20 2.60 2 5 -1 -0.20 2.30 2 5 -1 -0.70 3.30 2 5 -1 -1.30 3.00 -2 -5 1 -1.60 4.20 -2 -5 1 -0.10 5.20 -2 -5 1 -1.20 2.40 -2 -5 1 -4.20 4.20 -2 -5 1 -4.70 3.20 -2 -5 1 -1.10 2.60 1 5 -1 7.30 2.60 1 5 -1 6.70 3.30 1 5 -1 2.80 2.70 1 5 -1 5.00 3.20 1 5 -1 5.00 2.70 1 5 -1 5.60 2.80 1 5 -1 9.40 2.70 -1 -5 1 5.10 1.90 -1 -5 1 4.00 3.60 -1 -5 1 6.70 2.70 -1 -5 1 4.40 2.10 -1 -5 1 5.50 2.80 -1 -5 1 9.00 4.80 0 5 -1 47.20 5.30 0 5 -1 38.40 4.70 0 5 -1 48.40 4.90 0 5 -1 43.70 5.60 0 5 -1 45.90 4.90 0 -5 1 35.00 5.20 0 -5 1 48.40 7.70 0 -5 1 50.19 5.20 0 -5 1 55.29 5.30 0 -5 1 52.99 7.70 0 -5 1 49.40 4.30 0 -5 1 54.29 4.10 0 -5 1 54.69 4.30 -1 5 -1 15.30 3.40 -1 5 -1 27.30 4.20 -1 5 -1 20.60 3.90 -1 5 -1 24.70 3.90 -1 5 -1 25.50 4.20 -1 5 -1 34.70 4.30 1 -5 1 23.10 3.50 1 -5 1 24.70 3.40 1 -5 1 22.70 2.50 1 -5 1 33.20 3.30 1 -5 1 24.90 3.90 1 -5 1 32.60 4.00 1 -5 1 26.20 5.90 -2 5 -1 41.90 5.10 -2 5 -1 46.40 5.20 -2 5 -1 36.90 4.30 -2 5 -1 42.80 5.10 -2 5 -1 42.90 5.40 -2 5 -1 48.00 5.00 2 -5 1 43.70 4.00 2 -5 1 49.99 4.80 2 -5 1 61.69 7.60 2 -5 1 47.90 5.30 2 -5 1 45.00 4.70 -3 5 -1 13.60 2.60 -3 5 -1 9.70 2.80 -3 5 -1 11.40 2.90 3 -5 1 17.80 3.70 3 -5 1 14.10 4.10 3 -5 1 17.20 2.20 5 4 -1 1.80 2.00 5 4 -1 1.10 2.30 -5 -4 1 -0.40 2.60 -5 -4 1 -0.30 5.60 -5 -4 1 0.00 4.50 -5 -4 1 2.10 3.90 4 4 -1 110.49 6.60 4 4 -1 77.49 9.60 4 4 -1 114.69 7.40 4 4 -1 127.79 9.10 4 4 -1 110.39 11.60 -4 -4 1 83.19 10.70 -4 -4 1 114.09 8.70 -4 -4 1 83.89 12.80 3 4 -1 1.20 3.70 3 4 -1 -0.20 1.60 3 4 -1 2.20 3.20 3 4 -1 3.20 3.10 3 4 -1 -0.50 2.10 -3 -4 1 -1.60 2.80 -3 -4 1 -0.90 3.70 -3 -4 1 -0.40 3.30 -3 -4 1 1.70 4.90 -3 -4 1 1.40 5.30 2 4 -1 125.09 7.90 2 4 -1 129.89 9.30 2 4 -1 116.29 8.30 2 4 -1 113.89 8.20 2 4 -1 116.69 7.70 2 4 -1 142.59 9.50 2 4 -1 126.39 8.70 -2 -4 1 111.99 8.30 -2 -4 1 117.99 10.40 -2 -4 1 118.89 7.20 -2 -4 1 110.59 7.60 -2 -4 1 124.99 7.90 -2 -4 1 108.59 9.80 -2 -4 1 115.79 9.20 -2 -4 1 126.19 10.80 1 4 -1 119.59 7.50 1 4 -1 128.99 8.50 1 4 -1 124.49 7.60 -1 -4 1 123.99 7.10 -1 -4 1 129.19 7.80 -1 -4 1 129.29 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6.00 4.80 2 -5 4 3.00 1.60 -3 5 -4 13.00 3.00 -3 5 -4 18.50 2.90 3 -5 4 19.70 2.20 3 -5 4 22.20 3.60 3 -5 4 18.40 4.20 3 -5 4 12.70 2.00 5 4 -4 3.30 1.90 5 4 -4 3.70 2.00 -5 -4 4 7.50 2.90 -5 -4 4 5.30 4.80 -5 -4 4 5.10 3.50 -5 -4 4 4.70 3.30 4 4 -4 0.50 4.50 4 4 -4 2.90 2.40 4 4 -4 8.40 3.80 4 4 -4 0.30 3.90 -4 -4 4 6.00 3.20 -4 -4 4 -0.20 5.80 -4 -4 4 0.10 4.70 -4 -4 4 1.30 3.50 -4 -4 4 -1.50 5.90 3 4 -4 106.39 9.30 3 4 -4 104.39 7.00 3 4 -4 93.99 6.80 3 4 -4 100.69 8.20 3 4 -4 92.99 10.80 -3 -4 4 72.39 11.00 -3 -4 4 86.19 9.40 -3 -4 4 100.09 7.60 -3 -4 4 104.69 11.40 -3 -4 4 102.39 7.60 -3 -4 4 111.89 8.90 -3 -4 4 99.19 8.10 2 4 -4 37.60 4.90 2 4 -4 43.50 5.70 2 4 -4 44.70 4.40 2 4 -4 42.20 4.90 2 4 -4 39.00 5.90 2 4 -4 52.49 5.60 -2 -4 4 42.50 4.10 -2 -4 4 44.00 4.40 -2 -4 4 37.00 5.90 -2 -4 4 34.20 4.10 -2 -4 4 43.10 4.50 -2 -4 4 38.50 4.40 -2 -4 4 44.10 7.00 -2 -4 4 38.10 6.40 -2 -4 4 53.29 6.00 1 4 -4 133.49 9.10 -1 -4 4 136.39 8.40 -1 -4 4 143.99 8.50 -1 -4 4 135.79 8.20 -1 -4 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117.69 7.70 4 4 -9 2.60 2.40 4 4 -9 1.00 2.20 4 4 -9 5.20 5.30 4 4 -9 0.00 3.00 -4 -4 9 -0.50 4.80 -4 -4 9 0.00 3.20 -4 -4 9 -0.60 4.90 -4 -4 9 0.20 4.50 3 4 -9 313.87 17.80 3 4 -9 370.16 22.10 3 4 -9 282.77 18.70 3 4 -9 318.27 17.80 3 4 -9 311.07 18.70 -3 -4 9 313.47 18.90 -3 -4 9 297.27 19.30 -3 -4 9 330.47 22.80 -3 -4 9 301.27 18.40 -3 -4 9 337.07 18.60 -3 -4 9 295.57 20.50 2 4 -9 19.50 3.10 2 4 -9 18.80 3.70 2 4 -9 23.90 5.20 2 4 -9 15.60 3.70 2 4 -9 18.20 3.00 2 4 -9 21.50 4.70 2 4 -9 20.20 4.20 -2 -4 9 17.90 5.90 -2 -4 9 19.10 3.70 -2 -4 9 18.90 5.30 -2 -4 9 21.30 4.10 -2 -4 9 17.80 3.60 -2 -4 9 14.90 3.80 -2 -4 9 19.50 3.60 -2 -4 9 20.20 5.50 1 4 -9 33.60 3.60 1 4 -9 37.00 4.30 1 4 -9 25.30 4.10 1 4 -9 38.00 4.50 1 4 -9 33.90 3.80 -1 -4 9 33.50 5.80 -1 -4 9 35.90 3.00 -1 -4 9 36.70 4.20 -1 -4 9 30.70 3.80 -1 -4 9 31.60 3.70 -1 -4 9 34.80 3.50 -1 -4 9 35.30 4.10 -1 -4 9 34.20 4.30 0 4 -9 70.89 5.80 0 4 -9 73.79 7.30 0 4 -9 70.69 5.90 0 4 -9 63.09 6.30 0 4 -9 76.49 5.40 0 4 -9 62.39 6.00 0 -4 9 77.59 4.80 0 -4 9 69.19 5.60 0 -4 9 72.19 5.30 0 -4 9 71.99 5.10 0 -4 9 77.29 5.70 0 -4 9 73.79 5.80 -1 4 -9 86.89 6.20 -1 4 -9 91.19 8.50 -1 4 -9 92.99 7.70 -1 4 -9 88.19 8.20 -1 4 -9 96.29 6.90 -1 4 -9 89.39 7.00 -1 4 -9 93.29 7.60 -1 4 -9 87.59 6.90 -1 4 -9 97.99 7.50 1 -4 9 85.49 6.10 1 -4 9 92.49 5.80 1 -4 9 99.69 7.10 1 -4 9 94.19 7.20 1 -4 9 90.09 6.50 -2 4 -9 6.70 3.10 -2 4 -9 11.40 3.40 -2 4 -9 9.00 3.90 -2 4 -9 4.80 3.60 -2 4 -9 11.80 3.80 -2 4 -9 7.40 4.20 -2 4 -9 8.90 3.00 -2 4 -9 5.40 3.60 2 -4 9 7.20 2.10 2 -4 9 10.00 3.20 2 -4 9 6.40 1.60 -3 4 -9 -2.00 3.60 -3 4 -9 -1.70 2.20 -3 4 -9 -4.00 3.10 -3 4 -9 2.60 3.80 -3 4 -9 0.20 2.80 -3 4 -9 1.70 2.50 3 -4 9 1.10 4.20 3 -4 9 -0.80 1.50 3 -4 9 0.40 1.20 5 3 -9 1.90 1.50 5 3 -9 2.70 1.60 -5 -3 9 3.80 3.90 -5 -3 9 2.60 3.90 -5 -3 9 3.10 2.80 4 3 -9 185.18 11.60 4 3 -9 209.48 11.90 4 3 -9 188.58 12.90 4 3 -9 154.08 14.70 -4 -3 9 190.28 15.40 -4 -3 9 214.78 16.60 -4 -3 9 228.88 17.20 -4 -3 9 189.58 12.50 -4 -3 9 191.48 13.20 3 3 -9 43.80 4.50 3 3 -9 47.90 5.30 3 3 -9 46.40 7.00 3 3 -9 43.90 5.30 3 3 -9 42.70 6.80 3 3 -9 47.60 4.70 -3 -3 9 39.40 5.80 -3 -3 9 46.20 5.10 -3 -3 9 43.70 7.70 -3 -3 9 46.30 7.30 -3 -3 9 43.00 7.90 -3 -3 9 52.99 6.60 -3 -3 9 52.39 5.40 2 3 -9 0.10 2.60 2 3 -9 -1.30 2.60 2 3 -9 -2.40 2.10 2 3 -9 -1.70 2.30 2 3 -9 1.20 4.30 2 3 -9 0.90 2.60 2 3 -9 0.90 1.90 -2 -3 9 -1.30 4.10 -2 -3 9 0.50 1.60 -2 -3 9 -0.60 2.20 -2 -3 9 -1.40 2.20 -2 -3 9 3.60 2.60 -2 -3 9 -0.80 4.00 -2 -3 9 0.70 2.00 1 3 -9 3.00 2.20 1 3 -9 4.10 2.30 1 3 -9 2.80 2.40 -1 -3 9 6.20 2.10 -1 -3 9 5.10 2.00 -1 -3 9 4.10 1.80 -1 -3 9 5.90 2.10 -1 -3 9 4.40 2.20 -1 -3 9 5.10 1.20 -1 -3 9 3.10 1.60 0 3 -9 67.49 4.70 0 3 -9 67.69 5.30 0 3 -9 67.59 5.70 0 -3 9 74.79 5.00 0 -3 9 78.09 5.10 0 -3 9 71.29 4.30 0 -3 9 72.39 5.00 0 -3 9 74.89 5.30 0 -3 9 70.99 5.30 -1 3 -9 374.76 19.90 -1 3 -9 373.36 21.30 -1 3 -9 340.17 20.40 -1 3 -9 323.87 22.70 -1 3 -9 351.86 20.20 -1 3 -9 366.76 19.70 -1 3 -9 348.97 20.30 -1 3 -9 357.06 21.00 1 -3 9 379.26 19.90 1 -3 9 357.06 19.90 1 -3 9 364.06 19.00 1 -3 9 380.06 20.00 1 -3 9 360.06 20.10 -2 3 -9 2.40 2.20 -2 3 -9 2.00 2.40 -2 3 -9 2.30 3.20 -2 3 -9 0.90 3.40 -2 3 -9 0.00 2.30 -2 3 -9 3.20 3.30 -2 3 -9 0.80 2.50 -2 3 -9 2.20 3.10 -2 3 -9 2.70 2.80 2 -3 9 1.20 2.50 2 -3 9 4.60 4.00 2 -3 9 1.80 1.20 2 -3 9 4.90 2.40 2 -3 9 2.40 2.40 -3 3 -9 5.20 4.10 -3 3 -9 -4.10 3.30 -3 3 -9 2.40 2.60 -3 3 -9 0.20 2.40 -3 3 -9 0.60 3.60 -3 3 -9 0.70 3.00 -3 3 -9 0.30 3.40 3 -3 9 1.00 2.60 3 -3 9 1.10 1.20 3 -3 9 0.40 1.50 3 -3 9 0.80 2.70 -4 3 -9 30.70 4.60 -4 3 -9 40.30 6.00 -4 3 -9 46.20 4.80 -4 3 -9 41.70 4.20 4 -3 9 41.30 3.10 5 2 -9 143.89 8.60 5 2 -9 152.58 8.70 -5 -2 9 164.88 12.20 -5 -2 9 133.59 9.50 -5 -2 9 142.69 9.50 4 2 -9 8.00 4.20 4 2 -9 15.80 3.10 4 2 -9 19.90 3.30 -4 -2 9 16.80 4.20 -4 -2 9 10.20 5.20 -4 -2 9 21.80 4.20 -4 -2 9 10.00 4.30 -4 -2 9 7.70 5.00 3 2 -9 14.60 2.70 3 2 -9 10.10 2.40 3 2 -9 8.00 3.70 3 2 -9 6.30 3.00 3 2 -9 12.30 3.30 3 2 -9 12.80 3.70 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17.80 4.10 -2 -2 -30 13.50 4.30 0 -3 -30 0.70 2.20 0 -3 -30 -0.20 2.90 0 3 30 1.30 2.00 0 3 30 -0.10 2.50 0 3 30 -2.00 3.80 0 3 30 0.30 2.90 -1 -3 -30 -0.90 2.40 -1 -3 -30 1.40 2.50 -1 -3 -30 -3.20 3.50 1 3 30 0.10 1.80 1 3 30 -1.60 2.50 -2 -3 -30 2.40 2.40 -2 -3 -30 6.00 3.60 2 3 30 5.90 1.60 1 2 -31 -0.90 2.50 -1 -2 31 0.80 3.00 -1 -2 31 0.50 2.20 0 2 -31 11.80 3.10 0 2 -31 13.70 2.50 0 2 -31 15.80 3.80 0 -2 31 9.80 2.00 0 -2 31 18.60 4.40 -1 2 -31 7.10 2.90 -1 2 -31 5.30 1.80 -1 2 -31 8.00 5.20 1 1 -31 9.40 3.40 1 1 -31 9.20 2.50 -1 -1 31 15.00 4.90 -1 -1 31 6.10 2.00 -1 -1 31 5.50 3.80 0 1 -31 3.30 3.30 0 1 -31 -0.80 2.20 0 1 -31 -1.20 3.50 0 -1 31 1.90 4.60 0 -1 31 0.80 1.90 -1 1 -31 3.70 2.10 -1 1 -31 10.80 3.80 -1 1 -31 3.40 3.10 -1 1 -31 0.30 3.20 1 -1 31 1.90 1.60 1 0 -31 4.90 3.30 1 0 -31 3.70 2.10 1 0 -31 3.50 2.20 -1 0 31 3.50 2.30 -1 0 31 0.10 3.40 -1 0 31 4.30 1.90 -1 0 31 2.80 3.00 0 0 -31 0.60 3.60 0 0 -31 3.60 3.20 0 0 -31 2.30 2.60 0 0 -31 -2.60 4.20 0 0 31 0.30 3.10 0 0 31 -2.90 1.60 0 0 31 -0.20 1.90 -1 0 -31 -1.60 2.20 -1 0 -31 3.60 4.00 -1 0 -31 4.10 3.10 -1 0 -31 2.60 3.20 1 0 31 0.60 1.60 -2 0 -31 4.80 2.90 -2 0 -31 3.70 2.40 1 -1 -31 6.10 2.70 1 -1 -31 13.30 3.30 1 -1 -31 7.40 2.20 -1 1 31 10.60 2.60 -1 1 31 14.20 4.20 -1 1 31 14.20 4.70 0 -1 -31 112.79 8.80 0 -1 -31 106.19 8.80 0 -1 -31 121.09 9.80 0 -1 -31 117.09 8.30 0 1 31 115.79 7.30 0 1 31 124.29 9.90 -1 -1 -31 9.50 3.40 -1 -1 -31 13.70 4.50 -1 -1 -31 9.60 2.80 1 1 31 8.40 1.90 1 1 31 16.10 2.40 -2 -1 -31 0.80 3.00 -2 -1 -31 0.90 2.30 -2 -1 -31 1.80 3.70 0 -2 -31 10.30 2.60 0 -2 -31 23.30 4.60 0 -2 -31 23.70 4.00 0 2 31 20.70 2.60 0 2 31 20.20 4.60 -1 -2 -31 -1.00 3.60 -1 -2 -31 -2.30 2.50 -1 -2 -31 1.30 2.50 1 2 31 1.10 1.70 -2 -2 -31 2.60 2.30 -2 -2 -31 7.90 3.60 0 -3 -31 -0.70 2.90 -1 -3 -31 3.40 2.60 1 3 31 6.10 1.90 0 -2 32 -0.20 1.90 0 1 -32 1.30 3.10 0 1 -32 1.20 2.00 0 1 -32 2.70 2.90 0 -1 32 -0.70 1.70 -1 1 -32 16.80 3.70 -1 1 -32 23.70 4.80 1 0 -32 40.90 5.10 -1 0 32 39.00 8.00 0 0 -32 46.60 5.90 0 0 -32 46.10 5.50 0 0 -32 45.50 4.60 0 0 32 40.50 5.30 0 0 32 42.50 6.60 0 0 32 44.10 3.80 -1 0 -32 23.10 3.90 -1 0 -32 23.30 4.60 -1 0 -32 12.90 2.50 -1 0 -32 25.90 4.30 1 0 32 12.60 1.90 0 -1 -32 -1.60 2.00 0 -1 -32 6.30 3.10 0 1 32 1.10 3.10 0 1 32 -0.50 1.90 -1 -1 -32 17.30 4.50 -1 -1 -32 14.30 3.50 -1 -1 -32 10.00 2.70 1 1 32 10.20 1.90 0 2 32 34.00 5.20 0 2 32 25.40 2.80 -1 -2 -32 11.40 3.30 -1 -2 -32 12.20 3.80 -1 -2 -32 4.10 2.10 1 2 32 8.50 1.90 0 -1 33 -0.80 2.10 0 0 -33 21.30 3.40 0 0 33 12.80 2.00 0 -1 -33 162.08 11.10 -1 -1 -33 18.30 3.00 -1 -1 -33 21.70 5.60 ; _shelx_hkl_checksum 53393 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.9030(6) 0.8895(4) 0.58856(10) 0.0280(4) Uani 0.5 1 d . . P A 1 S2 S 0.4646(7) 0.3492(3) 0.65443(8) 0.0290(5) Uani 0.5 1 d . . P B 1 O1 O 0.881(2) 0.8823(13) 0.5737(2) 0.043(2) Uani 0.5 1 d . . P A 2 O2 O 0.438(3) 0.3589(15) 0.6534(4) 0.075(3) Uani 0.5 1 d . . P B 2 N1 N 0.6665(4) 0.6154(3) 0.61459(7) 0.0417(5) Uani 1 1 d . . . . . C1 C 0.5511(4) 0.5834(3) 0.43605(8) 0.0368(6) Uani 1 1 d . . . . . C2 C 0.6977(5) 0.7327(3) 0.44127(9) 0.0419(6) Uani 1 1 d . . . . . H2A H 0.7562 0.8041 0.4138 0.050 Uiso 1 1 calc R U . . . C3 C 0.7598(5) 0.7784(3) 0.48690(9) 0.0416(6) Uani 1 1 d . . . . . H3A H 0.8595 0.8814 0.4899 0.050 Uiso 1 1 calc R U . . . C4 C 0.6798(4) 0.6777(3) 0.52748(9) 0.0385(6) Uani 1 1 d . . . . . C5 C 0.5321(4) 0.5235(3) 0.52302(8) 0.0350(5) Uani 1 1 d . . . . . C6 C 0.7488(5) 0.7277(4) 0.57541(10) 0.0442(7) Uani 1 1 d . . . . . C7 C 0.5196(5) 0.4628(3) 0.61184(9) 0.0415(6) Uani 1 1 d . . . . . C8 C 0.7335(5) 0.6655(5) 0.66288(10) 0.0612(9) Uani 1 1 d . . . . . H8A H 0.9095 0.7223 0.6597 0.073 Uiso 1 1 calc R U . . . H8B H 0.7846 0.5396 0.6830 0.073 Uiso 1 1 calc R U . . . C9 C 0.4704(5) 0.8179(4) 0.68781(9) 0.0412(6) Uani 1 1 d . . . . . H9A H 0.3703 0.9191 0.6638 0.049 Uiso 1 1 calc R U . . . H9B H 0.3235 0.7463 0.7022 0.049 Uiso 1 1 calc R U . . . C10 C 0.5735(4) 0.9266(3) 0.72691(8) 0.0332(5) Uani 1 1 d . . . . . H10A H 0.6736 0.8247 0.7507 0.040 Uiso 1 1 calc R U . . . H10B H 0.7218 0.9967 0.7123 0.040 Uiso 1 1 calc R U . . . C11 C 0.3172(4) 1.0809(3) 0.75254(7) 0.0294(5) Uani 1 1 d . . . . . H11A H 0.1948 1.0079 0.7734 0.035 Uiso 1 1 calc R U . . . H11B H 0.1882 1.1622 0.7283 0.035 Uiso 1 1 calc R U . . . C12 C 0.4239(4) 1.2235(3) 0.78302(7) 0.0286(5) Uani 1 1 d . . . . . H12A H 0.5437 1.1424 0.8083 0.034 Uiso 1 1 calc R U . . . H12B H 0.5563 1.2900 0.7625 0.034 Uiso 1 1 calc R U . . . C13 C 0.1713(4) 1.3866(3) 0.80673(7) 0.0292(5) Uani 1 1 d . . . . . H13A H 0.0454 1.4635 0.7816 0.035 Uiso 1 1 calc R U . . . H13B H 0.0447 1.3204 0.8286 0.035 Uiso 1 1 calc R U . . . C14 C 0.2810(4) 1.5341(3) 0.83501(7) 0.0283(5) Uani 1 1 d . . . . . H14A H 0.3986 1.6053 0.8127 0.034 Uiso 1 1 calc R U . . . H14B H 0.4164 1.4560 0.8588 0.034 Uiso 1 1 calc R U . . . C15 C 0.0322(5) 1.6916(3) 0.86124(7) 0.0303(5) Uani 1 1 d . . . . . H15A H -0.1066 1.7674 0.8376 0.036 Uiso 1 1 calc R U . . . H15B H -0.0818 1.6208 0.8843 0.036 Uiso 1 1 calc R U . . . C16 C 0.1441(4) 1.8417(3) 0.88817(7) 0.0290(5) Uani 1 1 d . . . . . H16A H 0.2555 1.9139 0.8650 0.035 Uiso 1 1 calc R U . . . H16B H 0.2854 1.7657 0.9114 0.035 Uiso 1 1 calc R U . . . C17 C -0.1038(5) 1.9978(3) 0.91511(7) 0.0302(5) Uani 1 1 d . . . . . H17A H -0.2498 2.0697 0.8921 0.036 Uiso 1 1 calc R U . . . H17B H -0.2096 1.9260 0.9393 0.036 Uiso 1 1 calc R U . . . C18 C 0.0071(5) 2.1533(3) 0.94029(8) 0.0337(5) Uani 1 1 d . . . . . H18A H 0.1156 2.2241 0.9163 0.040 Uiso 1 1 calc R U . . . H18B H 0.1499 2.0821 0.9638 0.040 Uiso 1 1 calc R U . . . C19 C -0.2451(6) 2.3102(3) 0.96625(9) 0.0429(6) Uani 1 1 d . . . . . H19A H -0.1619 2.4077 0.9813 0.064 Uiso 1 1 calc R U . . . H19B H -0.3483 2.2417 0.9910 0.064 Uiso 1 1 calc R U . . . H19C H -0.3869 2.3818 0.9432 0.064 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 S1 0.0252(7) 0.0216(6) 0.0391(12) -0.0076(7) -0.0073(8) -0.0069(5) S2 0.0500(11) 0.0226(9) 0.0147(9) -0.0010(7) -0.0010(8) -0.0103(8) O1 0.041(3) 0.044(3) 0.051(5) -0.008(3) -0.011(3) -0.020(2) O2 0.094(7) 0.077(6) 0.060(6) 0.000(5) -0.005(5) -0.029(5) N1 0.0232(9) 0.0467(11) 0.0518(12) -0.0334(10) -0.0119(9) 0.0051(8) C1 0.0220(10) 0.0342(12) 0.0480(13) -0.0241(10) -0.0124(9) 0.0106(9) C2 0.0291(11) 0.0335(12) 0.0591(15) -0.0236(11) -0.0139(10) 0.0062(9) C3 0.0256(11) 0.0349(12) 0.0612(16) -0.0267(11) -0.0143(11) 0.0054(9) C4 0.0179(10) 0.0339(12) 0.0600(15) -0.0308(11) -0.0118(10) 0.0077(9) C5 0.0174(10) 0.0307(11) 0.0522(14) -0.0265(10) -0.0101(9) 0.0087(8) C6 0.0219(11) 0.0414(13) 0.0650(17) -0.0370(12) -0.0138(11) 0.0092(10) C7 0.0327(12) 0.0316(12) 0.0523(15) -0.0235(11) -0.0184(11) 0.0142(9) C8 0.0328(13) 0.0769(19) 0.0669(18) -0.0559(15) -0.0209(12) 0.0128(12) C9 0.0258(11) 0.0464(13) 0.0491(14) -0.0297(11) -0.0103(10) 0.0020(10) C10 0.0264(11) 0.0365(12) 0.0357(12) -0.0169(9) -0.0064(9) -0.0025(9) C11 0.0264(10) 0.0309(11) 0.0297(10) -0.0115(8) -0.0010(8) -0.0038(8) C12 0.0256(10) 0.0305(11) 0.0292(10) -0.0110(8) -0.0018(8) -0.0047(8) C13 0.0279(10) 0.0295(11) 0.0293(11) -0.0083(8) -0.0009(8) -0.0048(8) C14 0.0273(10) 0.0268(10) 0.0307(11) -0.0083(8) -0.0002(8) -0.0064(8) C15 0.0289(10) 0.0282(11) 0.0326(11) -0.0087(8) -0.0003(9) -0.0047(8) C16 0.0285(10) 0.0277(10) 0.0305(11) -0.0082(8) -0.0003(9) -0.0061(8) C17 0.0299(11) 0.0271(10) 0.0315(11) -0.0088(8) -0.0016(9) -0.0024(8) C18 0.0365(12) 0.0298(11) 0.0333(11) -0.0091(9) -0.0039(9) -0.0044(9) C19 0.0489(14) 0.0333(12) 0.0431(13) -0.0160(10) -0.0038(11) -0.0019(10) 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' S S 0.3331 0.5567 '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 C6 N1 C7 124.75(19) . . C6 N1 C8 117.4(2) . . C7 N1 C8 117.8(2) . . C2 C1 C5 119.6(2) . 2_666 C2 C1 C7 120.4(2) . 2_666 C5 C1 C7 120.0(2) 2_666 2_666 C1 C2 C3 120.2(3) . . C1 C2 H2A 119.9 . . C3 C2 H2A 119.9 . . C4 C3 C2 121.5(2) . . C4 C3 H3A 119.2 . . C2 C3 H3A 119.2 . . C3 C4 C5 119.3(2) . . C3 C4 C6 120.7(2) . . C5 C4 C6 120.0(2) . . C1 C5 C5 119.8(3) 2_666 2_666 C1 C5 C4 120.7(2) 2_666 . C5 C5 C4 119.5(3) 2_666 . O1 C6 N1 130.1(3) . . O1 C6 C4 112.8(4) . . N1 C6 C4 117.1(2) . . N1 C6 S1 114.2(2) . . C4 C6 S1 128.7(3) . . N1 C7 O2 121.4(5) . . N1 C7 S2 119.3(2) . . N1 C7 C1 117.5(2) . 2_666 O2 C7 C1 121.1(5) . 2_666 S2 C7 C1 123.0(2) . 2_666 N1 C8 C9 112.19(18) . . N1 C8 H8A 109.2 . . C9 C8 H8A 109.2 . . N1 C8 H8B 109.2 . . C9 C8 H8B 109.2 . . H8A C8 H8B 107.9 . . C10 C9 C8 111.19(17) . . C10 C9 H9A 109.4 . . C8 C9 H9A 109.4 . . C10 C9 H9B 109.4 . . C8 C9 H9B 109.4 . . H9A C9 H9B 108.0 . . C11 C10 C9 112.80(16) . . C11 C10 H10A 109.0 . . C9 C10 H10A 109.0 . . C11 C10 H10B 109.0 . . C9 C10 H10B 109.0 . . H10A C10 H10B 107.8 . . C10 C11 C12 112.92(16) . . C10 C11 H11A 109.0 . . C12 C11 H11A 109.0 . . C10 C11 H11B 109.0 . . C12 C11 H11B 109.0 . . H11A C11 H11B 107.8 . . C13 C12 C11 113.79(16) . . C13 C12 H12A 108.8 . . C11 C12 H12A 108.8 . . C13 C12 H12B 108.8 . . C11 C12 H12B 108.8 . . H12A C12 H12B 107.7 . . C14 C13 C12 113.27(16) . . C14 C13 H13A 108.9 . . C12 C13 H13A 108.9 . . C14 C13 H13B 108.9 . . C12 C13 H13B 108.9 . . H13A C13 H13B 107.7 . . C13 C14 C15 114.12(16) . . C13 C14 H14A 108.7 . . C15 C14 H14A 108.7 . . C13 C14 H14B 108.7 . . C15 C14 H14B 108.7 . . H14A C14 H14B 107.6 . . C16 C15 C14 113.60(16) . . C16 C15 H15A 108.8 . . C14 C15 H15A 108.8 . . C16 C15 H15B 108.8 . . C14 C15 H15B 108.8 . . H15A C15 H15B 107.7 . . C15 C16 C17 113.79(16) . . C15 C16 H16A 108.8 . . C17 C16 H16A 108.8 . . C15 C16 H16B 108.8 . . C17 C16 H16B 108.8 . . H16A C16 H16B 107.7 . . C18 C17 C16 113.75(17) . . C18 C17 H17A 108.8 . . C16 C17 H17A 108.8 . . C18 C17 H17B 108.8 . . C16 C17 H17B 108.8 . . H17A C17 H17B 107.7 . . C17 C18 C19 112.88(18) . . C17 C18 H18A 109.0 . . C19 C18 H18A 109.0 . . C17 C18 H18B 109.0 . . C19 C18 H18B 109.0 . . H18A C18 H18B 107.8 . . C18 C19 H19A 109.5 . . C18 C19 H19B 109.5 . . H19A C19 H19B 109.5 . . C18 C19 H19C 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 C6 1.540(4) . S2 C7 1.432(4) . O1 C6 1.352(9) . O2 C7 1.410(10) . N1 C6 1.393(3) . N1 C7 1.397(3) . N1 C8 1.486(3) . C1 C2 1.387(3) . C1 C5 1.410(3) 2_666 C1 C7 1.473(3) 2_666 C2 C3 1.398(3) . C2 H2A 0.9500 . C3 C4 1.374(4) . C3 H3A 0.9500 . C4 C5 1.416(3) . C4 C6 1.479(3) . C5 C1 1.410(3) 2_666 C5 C5 1.415(4) 2_666 C7 C1 1.473(3) 2_666 C8 C9 1.526(3) . C8 H8A 0.9900 . C8 H8B 0.9900 . C9 C10 1.526(3) . C9 H9A 0.9900 . C9 H9B 0.9900 . C10 C11 1.523(3) . C10 H10A 0.9900 . C10 H10B 0.9900 . C11 C12 1.525(3) . C11 H11A 0.9900 . C11 H11B 0.9900 . C12 C13 1.523(3) . C12 H12A 0.9900 . C12 H12B 0.9900 . C13 C14 1.522(3) . C13 H13A 0.9900 . C13 H13B 0.9900 . C14 C15 1.523(3) . C14 H14A 0.9900 . C14 H14B 0.9900 . C15 C16 1.520(3) . C15 H15A 0.9900 . C15 H15B 0.9900 . C16 C17 1.525(3) . C16 H16A 0.9900 . C16 H16B 0.9900 . C17 C18 1.521(3) . C17 H17A 0.9900 . C17 H17B 0.9900 . C18 C19 1.525(3) . C18 H18A 0.9900 . C18 H18B 0.9900 . C19 H19A 0.9800 . C19 H19B 0.9800 . C19 H19C 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 C5 C1 C2 C3 -0.7(3) 2_666 . . . C7 C1 C2 C3 178.90(18) 2_666 . . . C1 C2 C3 C4 0.3(3) . . . . C2 C3 C4 C5 0.3(3) . . . . C2 C3 C4 C6 179.70(18) . . . . C3 C4 C5 C1 179.60(18) . . . 2_666 C6 C4 C5 C1 0.2(3) . . . 2_666 C3 C4 C5 C5 -0.4(3) . . . 2_666 C6 C4 C5 C5 -179.8(2) . . . 2_666 C7 N1 C6 O1 177.4(5) . . . . C8 N1 C6 O1 -1.0(6) . . . . C7 N1 C6 C4 -1.3(3) . . . . C8 N1 C6 C4 -179.65(17) . . . . C7 N1 C6 S1 178.91(19) . . . . C8 N1 C6 S1 0.5(3) . . . . C3 C4 C6 O1 2.6(5) . . . . C5 C4 C6 O1 -178.0(4) . . . . C3 C4 C6 N1 -178.52(18) . . . . C5 C4 C6 N1 0.9(3) . . . . C3 C4 C6 S1 1.3(3) . . . . C5 C4 C6 S1 -179.3(2) . . . . C6 N1 C7 O2 -178.5(5) . . . . C8 N1 C7 O2 -0.2(6) . . . . C6 N1 C7 S2 175.9(2) . . . . C8 N1 C7 S2 -5.7(3) . . . . C6 N1 C7 C1 0.5(3) . . . 2_666 C8 N1 C7 C1 178.87(17) . . . 2_666 C6 N1 C8 C9 93.4(3) . . . . C7 N1 C8 C9 -85.1(3) . . . . N1 C8 C9 C10 -158.6(2) . . . . C8 C9 C10 C11 179.8(2) . . . . C9 C10 C11 C12 -166.57(19) . . . . C10 C11 C12 C13 176.75(18) . . . . C11 C12 C13 C14 -177.14(17) . . . . C12 C13 C14 C15 -176.87(17) . . . . C13 C14 C15 C16 -178.35(17) . . . . C14 C15 C16 C17 -179.13(17) . . . . C15 C16 C17 C18 -177.54(17) . . . . C16 C17 C18 C19 178.98(18) . . . .