#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:44:48 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294462 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572142.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_1572142 loop_ _publ_author_name 'Gong, Jianye' 'Wang, Xiaopeng' 'Zhang, Weijing' 'Wu, Yifan' 'Li, Kai' 'Sha, Renmanduhu' 'Liu, Lingxiu' 'Li, Chunbin' 'Feng, Lina' 'Jiang, Guoyu' 'Wang, Jianguo' 'Tang, Ben Zhong' _publ_section_title ; Sulfur oxidation states manipulate excited state electronic configurations for constructing highly efficient organic type I photosensitizers. ; _journal_issue 32 _journal_name_full 'Chemical science' _journal_page_first 13001 _journal_page_last 13010 _journal_paper_doi 10.1039/d4sc03039g _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C48 H34 N2 O S' _chemical_formula_sum 'C48 H34 N2 O S' _chemical_formula_weight 686.83 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-12-13 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-01-13 deposited with the CCDC. 2024-07-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.757(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.3196(16) _cell_length_b 17.8821(17) _cell_length_c 14.0725(16) _cell_measurement_reflns_used 1379 _cell_measurement_temperature 149.99(10) _cell_measurement_theta_max 23.9300 _cell_measurement_theta_min 2.1150 _cell_volume 3484.6(7) _computing_cell_refinement 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 149.99(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2684 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -95.00 77.00 1.00 10.00 -- -11.35 0.00-120.00 172 2 \w 67.00 93.00 1.00 10.00 -- 11.90-178.00 120.00 26 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0293340500 _diffrn_orient_matrix_UB_12 0.0310760500 _diffrn_orient_matrix_UB_13 -0.0044695000 _diffrn_orient_matrix_UB_21 -0.0049263500 _diffrn_orient_matrix_UB_22 0.0141003500 _diffrn_orient_matrix_UB_23 0.0456118000 _diffrn_orient_matrix_UB_31 0.0416922500 _diffrn_orient_matrix_UB_32 -0.0202186500 _diffrn_orient_matrix_UB_33 0.0248504000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_unetI/netI 0.1002 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 7718 _diffrn_reflns_point_group_measured_fraction_full 0.790 _diffrn_reflns_point_group_measured_fraction_max 0.790 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.140 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.135 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.56161 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.309 _exptl_crystal_description block _exptl_crystal_F_000 1440 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.807 _refine_diff_density_min -0.736 _refine_diff_density_rms 0.063 _refine_ls_abs_structure_details ; Flack x determined using 816 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.4(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 463 _refine_ls_number_reflns 4844 _refine_ls_number_restraints 437 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.1179 _refine_ls_R_factor_gt 0.0708 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+7.5162P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1497 _refine_ls_wR_factor_ref 0.1829 _reflns_Friedel_coverage 0.578 _reflns_Friedel_fraction_full 0.580 _reflns_Friedel_fraction_max 0.580 _reflns_number_gt 3083 _reflns_number_total 4844 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03039g2.cif _cod_data_source_block 2tpa _cod_depositor_comments 'Adding full bibliography for 1572140--1572142.cif.' _cod_database_code 1572142 _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. ; _reflns_odcompleteness_completeness 99.95 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Rigid bond restraints S1, O1 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints S1 \\sim O1: within 2A with sigma of 0.0002 and sigma for terminal atoms of 0.0004 within 2A Uanis(S1) = Uanis(O1) 4. Rigid body (RIGU) restrains C29, S1, O1, C22, C30, C21, C23, C25, C20, H23, C24, C26, C28, H29, C19, H20, H24, H26, C27, H28, C16, C31, C15, C17, C32, C36, C14, H15, H17, C18, H32, C33, C35, H36, C13, H14, H18, H33, C34, H35, N1, N2, C1, C7, C37, C43, C2, C6, C8, C11, C38, C42, C44, C48, H2, C3, C5, H6, H8, C9, H11, C12, H38, C39, C41, H42, H44, C45, C47, H48, H3, C4, H5, H9, C10, H12, H39, C40, H41, H45, C46, H47, H4, H10, H40, H46 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 5.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48) ; _shelx_res_file ; TITL 2tpa_a.res in Cc 2tpa.res created by SHELXL-2018/3 at 18:18:25 on 13-Dec-2021 REM Old TITL 2TPA in C2/c REM SHELXT solution in Cc: R1 0.239, Rweak 0.074, Alpha 0.011 REM 0.563 for 120 systematic absences, Orientation as input REM Flack x = -2.053 ( 1.975 ) from 913 Parsons' quotients REM Formula found by SHELXT: C46 N5 O CELL 0.71073 14.3196 17.8821 14.0725 90 104.757 90 ZERR 4 0.0016 0.0017 0.0016 0 0.012 0 LATT -7 SYMM +X,-Y,0.5+Z SFAC C H N O S UNIT 192 136 8 4 4 RIGU 0.001 0.002 C29 S1 O1 C22 C30 C21 C23 C25 C20 H23 C24 C26 C28 H29 C19 = H20 H24 H26 C27 H28 C16 C31 C15 C17 C32 C36 C14 H15 H17 C18 H32 C33 C35 H36 = C13 H14 H18 H33 C34 H35 N1 N2 C1 C7 C37 C43 C2 C6 C8 C11 C38 C42 C44 C48 H2 = C3 C5 H6 H8 C9 H11 C12 H38 C39 C41 H42 H44 C45 C47 H48 H3 C4 H5 H9 C10 H12 = H39 C40 H41 H45 C46 H47 H4 H10 H40 H46 SIMU 0.0002 0.0004 2 S1 O1 DELU S1 O1 EADP S1 O1 L.S. 20 PLAN 5 CONF BOND list 4 fmap 2 acta MORE -1 BOND $H OMIT -3 50 REM REM REM WGHT 0.050600 7.516200 FVAR 0.25179 S1 5 0.516277 -0.017368 0.500319 11.00000 0.15608 0.02128 = 0.03297 0.00246 0.01385 -0.00824 O1 4 0.458394 -0.070641 0.515843 11.00000 0.15608 0.02128 = 0.03297 0.00246 0.01385 -0.00824 N1 3 0.324208 0.409754 0.001502 11.00000 0.04732 0.03463 = 0.02530 -0.00144 -0.00457 0.00114 N2 3 0.694911 0.409860 0.995804 11.00000 0.04259 0.02950 = 0.02599 -0.00215 -0.00175 0.00125 C1 1 0.355834 0.484537 0.028977 11.00000 0.03017 0.03634 = 0.02018 -0.00405 0.00931 0.00161 C2 1 0.443014 0.498403 0.097222 11.00000 0.03515 0.04040 = 0.04092 0.00496 -0.00209 -0.00545 AFIX 43 H2 2 0.482880 0.459249 0.126348 11.00000 -1.20000 AFIX 0 C3 1 0.468638 0.570964 0.120415 11.00000 0.04192 0.04410 = 0.05908 -0.00317 0.00877 -0.01087 AFIX 43 H3 2 0.524886 0.580694 0.168923 11.00000 -1.20000 AFIX 0 C4 1 0.415915 0.628175 0.076013 11.00000 0.05539 0.03669 = 0.06224 -0.00441 0.01648 -0.00820 AFIX 43 H4 2 0.438276 0.676728 0.090569 11.00000 -1.20000 AFIX 0 C5 1 0.328999 0.616667 0.009027 11.00000 0.04984 0.04100 = 0.04725 0.00487 0.02270 0.00074 AFIX 43 H5 2 0.291623 0.657184 -0.019742 11.00000 -1.20000 AFIX 0 C6 1 0.296264 0.542093 -0.016257 11.00000 0.02967 0.04290 = 0.03808 0.00656 0.00791 0.00263 AFIX 43 H6 2 0.237504 0.532623 -0.061143 11.00000 -1.20000 AFIX 0 C7 1 0.280957 0.390678 -0.099354 11.00000 0.02209 0.03094 = 0.02380 0.00263 -0.00104 0.00748 C8 1 0.211683 0.333844 -0.119977 11.00000 0.02793 0.03552 = 0.03587 0.00307 -0.00162 0.00219 AFIX 43 H8 2 0.193494 0.309535 -0.069078 11.00000 -1.20000 AFIX 0 C9 1 0.170710 0.314155 -0.215726 11.00000 0.03114 0.03654 = 0.03985 -0.00215 -0.00556 0.00247 AFIX 43 H9 2 0.125019 0.276091 -0.230103 11.00000 -1.20000 AFIX 0 C10 1 0.197973 0.351566 -0.291466 11.00000 0.05609 0.03311 = 0.03072 -0.01041 0.00366 0.00799 AFIX 43 H10 2 0.170446 0.338780 -0.356650 11.00000 -1.20000 AFIX 0 C11 1 0.308213 0.427509 -0.174574 11.00000 0.04147 0.04275 = 0.03122 0.00047 0.00769 -0.00738 AFIX 43 H11 2 0.354498 0.465174 -0.161019 11.00000 -1.20000 AFIX 0 C12 1 0.265518 0.407181 -0.268937 11.00000 0.05303 0.03262 = 0.02803 0.00200 0.00647 0.00929 AFIX 43 H12 2 0.282952 0.432036 -0.319875 11.00000 -1.20000 AFIX 0 C13 1 0.349692 0.351882 0.073537 11.00000 0.03001 0.03876 = 0.02646 0.00106 0.00072 0.00486 C14 1 0.329589 0.359653 0.164246 11.00000 0.01868 0.03381 = 0.02900 0.00172 0.00098 0.00621 AFIX 43 H14 2 0.298972 0.402394 0.178895 11.00000 -1.20000 AFIX 0 C15 1 0.356235 0.301778 0.234136 11.00000 0.03381 0.03453 = 0.02202 -0.00075 -0.00317 0.00240 AFIX 43 H15 2 0.344594 0.306933 0.295875 11.00000 -1.20000 AFIX 0 C16 1 0.400989 0.235325 0.210545 11.00000 0.03020 0.03050 = 0.02703 -0.00310 -0.00099 -0.00269 C17 1 0.416487 0.230048 0.117338 11.00000 0.04084 0.03987 = 0.02625 -0.00339 -0.00080 0.00651 AFIX 43 H17 2 0.443247 0.186549 0.099398 11.00000 -1.20000 AFIX 0 C18 1 0.393118 0.287754 0.051004 11.00000 0.03358 0.04435 = 0.02671 0.00034 0.00202 0.00895 AFIX 43 H18 2 0.406777 0.283505 -0.009935 11.00000 -1.20000 AFIX 0 C19 1 0.422414 0.172971 0.281918 11.00000 0.02348 0.02918 = 0.02905 -0.00309 0.00087 -0.00264 C20 1 0.459125 0.185235 0.381730 11.00000 0.02874 0.02253 = 0.02915 -0.00209 0.00022 -0.00975 AFIX 43 H20 2 0.462818 0.233726 0.406299 11.00000 -1.20000 AFIX 0 C21 1 0.490837 0.125055 0.446194 11.00000 0.03148 0.02632 = 0.02737 0.00024 0.00909 -0.00465 C22 1 0.475882 0.055173 0.407264 11.00000 0.04450 0.02527 = 0.03316 0.00131 0.00370 -0.00441 C23 1 0.435032 0.040597 0.309899 11.00000 0.04118 0.02737 = 0.03607 -0.00247 0.00315 -0.01109 AFIX 43 H23 2 0.422337 -0.007972 0.286547 11.00000 -1.20000 AFIX 0 C24 1 0.414009 0.100926 0.249151 11.00000 0.03823 0.03070 = 0.02713 -0.00524 -0.00031 -0.00725 AFIX 43 H24 2 0.392830 0.092553 0.181857 11.00000 -1.20000 AFIX 0 C25 1 0.535354 0.126047 0.552972 11.00000 0.03471 0.02271 = 0.02706 0.00579 0.00900 -0.00091 C26 1 0.558268 0.185686 0.614542 11.00000 0.03567 0.02305 = 0.02551 0.00546 0.01111 -0.00700 AFIX 43 H26 2 0.551208 0.234084 0.589541 11.00000 -1.20000 AFIX 0 C27 1 0.592700 0.173679 0.716238 11.00000 0.03250 0.02697 = 0.02489 0.00298 0.01256 0.00110 C28 1 0.605107 0.098937 0.753175 11.00000 0.05182 0.02813 = 0.02788 0.00614 0.00870 0.00323 AFIX 43 H28 2 0.629255 0.090459 0.820152 11.00000 -1.20000 AFIX 0 C29 1 0.581029 0.038928 0.688841 11.00000 0.06350 0.02442 = 0.03252 0.00636 0.01557 0.00075 AFIX 43 H29 2 0.586696 -0.009709 0.713041 11.00000 -1.20000 AFIX 0 C30 1 0.548944 0.051352 0.589782 11.00000 0.04605 0.02014 = 0.03048 0.00305 0.02015 0.00179 C31 1 0.620368 0.237241 0.787310 11.00000 0.02673 0.02690 = 0.01886 0.00616 -0.00213 0.00664 C32 1 0.597759 0.230016 0.878909 11.00000 0.04289 0.03001 = 0.02091 0.00518 0.00408 -0.00535 AFIX 43 H32 2 0.565530 0.187798 0.892547 11.00000 -1.20000 AFIX 0 C33 1 0.624087 0.286581 0.948641 11.00000 0.04922 0.03244 = 0.02087 0.00262 0.00285 0.00018 AFIX 43 H33 2 0.612528 0.280673 1.010311 11.00000 -1.20000 AFIX 0 C34 1 0.667545 0.351916 0.927041 11.00000 0.03159 0.02582 = 0.02294 0.00192 -0.00334 0.00725 C35 1 0.684563 0.358275 0.834833 11.00000 0.05603 0.02106 = 0.02869 0.00576 0.00858 0.00667 AFIX 43 H35 2 0.713349 0.401500 0.818881 11.00000 -1.20000 AFIX 0 C36 1 0.659973 0.302395 0.766728 11.00000 0.04634 0.02610 = 0.02797 0.00278 0.01766 0.00648 AFIX 43 H36 2 0.670610 0.309138 0.704798 11.00000 -1.20000 AFIX 0 C37 1 0.737423 0.391229 1.095142 11.00000 0.03668 0.03723 = 0.02581 0.00149 0.00419 -0.00069 C38 1 0.712576 0.427720 1.172108 11.00000 0.03771 0.03287 = 0.03617 -0.00369 0.01256 -0.00843 AFIX 43 H38 2 0.667006 0.465887 1.158168 11.00000 -1.20000 AFIX 0 C39 1 0.754484 0.408546 1.270834 11.00000 0.04865 0.05693 = 0.03468 -0.00020 0.01568 -0.00544 AFIX 43 H39 2 0.736457 0.433234 1.321556 11.00000 -1.20000 AFIX 0 C40 1 0.822670 0.352533 1.290798 11.00000 0.03915 0.05178 = 0.02511 -0.00474 0.00295 -0.01318 AFIX 43 H40 2 0.851887 0.339874 1.355661 11.00000 -1.20000 AFIX 0 C41 1 0.847526 0.315759 1.216885 11.00000 0.05036 0.04497 = 0.02476 0.00444 0.00343 0.00299 AFIX 43 H41 2 0.891675 0.276637 1.231291 11.00000 -1.20000 AFIX 0 C42 1 0.807128 0.336194 1.118253 11.00000 0.04038 0.04136 = 0.02407 0.00483 0.00759 0.00287 AFIX 43 H42 2 0.827591 0.312415 1.068340 11.00000 -1.20000 AFIX 0 C43 1 0.664335 0.483316 0.971284 11.00000 0.03651 0.03012 = 0.03245 -0.00169 0.00016 0.00141 C44 1 0.578362 0.497138 0.902186 11.00000 0.03645 0.03679 = 0.03531 -0.00107 0.00027 0.00453 AFIX 43 H44 2 0.541056 0.457117 0.871693 11.00000 -1.20000 AFIX 0 C45 1 0.546361 0.570454 0.877222 11.00000 0.05150 0.04359 = 0.04424 0.00716 0.01134 0.01549 AFIX 43 H45 2 0.487106 0.579059 0.832741 11.00000 -1.20000 AFIX 0 C46 1 0.605105 0.630723 0.920376 11.00000 0.06031 0.03941 = 0.04313 0.00525 0.02356 0.01314 AFIX 43 H46 2 0.587189 0.679776 0.902648 11.00000 -1.20000 AFIX 0 C47 1 0.689062 0.615334 0.988927 11.00000 0.06859 0.03059 = 0.04359 -0.00549 0.01072 -0.00287 AFIX 43 H47 2 0.727322 0.654575 1.020376 11.00000 -1.20000 AFIX 0 C48 1 0.717088 0.545635 1.011520 11.00000 0.05356 0.03395 = 0.03332 -0.00339 -0.00779 -0.00408 AFIX 43 H48 2 0.775857 0.538056 1.057257 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2tpa_a.res in Cc REM wR2 = 0.1829, GooF = S = 1.045, Restrained GooF = 1.015 for all data REM R1 = 0.0708 for 3083 Fo > 4sig(Fo) and 0.1179 for all 4844 data REM 463 parameters refined using 437 restraints END WGHT 0.0516 7.1821 REM Highest difference peak 0.807, deepest hole -0.736, 1-sigma level 0.063 Q1 1 0.5617 -0.0729 0.4825 11.00000 0.05 0.81 Q2 1 0.4732 -0.0189 0.4965 11.00000 0.05 0.64 Q3 1 0.5465 -0.0154 0.5021 11.00000 0.05 0.50 Q4 1 0.1945 0.5275 -0.0736 11.00000 0.05 0.23 Q5 1 0.3349 0.4215 -0.3663 11.00000 0.05 0.22 ; _shelx_res_checksum 41186 _shelx_hkl_file ; 0 0 -2 378.38 11.83 0 0 -3 2.90 1.95 0 0 3 -0.92 1.41 0 0 -4 1073.08 27.90 0 0 4 1060.82 29.47 0 0 5 1.17 1.55 0 0 -5 1.96 1.75 0 0 6 32.18 6.75 0 0 -6 46.99 7.27 0 0 -7 -0.31 1.39 0 0 7 1.52 1.77 0 0 -8 450.33 25.42 0 0 9 0.95 2.66 0 0 -9 1.63 2.21 0 0 -10 637.59 33.54 0 0 10 574.26 38.10 0 0 10 596.08 45.72 0 0 -11 1.03 2.22 0 0 11 8.26 6.04 0 0 11 -5.94 6.41 0 0 12 10.16 5.38 0 0 12 14.15 7.96 0 0 13 7.76 9.82 0 0 13 6.31 5.66 0 0 14 161.36 33.53 0 0 14 33.04 12.44 0 0 15 8.27 7.48 0 0 16 9.77 8.49 0 0 17 -2.85 4.84 0 0 18 76.31 21.94 0 2 0 459.02 10.28 0 2 -1 914.93 14.08 0 -2 1 925.17 13.83 0 -2 2 2497.20 27.02 0 2 -2 2471.44 26.26 0 -2 -2 2423.24 41.68 0 -2 -3 590.69 22.54 0 2 -3 600.22 15.64 0 -2 3 580.21 16.05 0 2 -3 579.13 28.26 0 -2 -4 256.94 16.15 0 2 -4 278.49 22.73 0 -2 4 271.21 13.07 0 2 4 280.30 18.75 0 2 -4 248.31 11.65 0 -2 -5 176.29 14.55 0 2 5 187.66 16.69 0 -2 5 175.08 19.62 0 2 -5 190.37 11.60 0 -2 5 166.57 12.02 0 2 -6 946.55 28.97 0 -2 6 895.38 30.70 0 -2 6 937.29 49.02 0 -2 -6 940.63 35.45 0 2 6 933.12 40.05 0 2 -7 137.79 12.14 0 -2 7 111.40 18.37 0 -2 -7 117.78 13.45 0 -2 7 129.66 12.94 0 -2 -8 91.35 12.65 0 2 -8 74.43 9.74 0 -2 8 76.41 15.29 0 -2 9 41.06 12.18 0 2 9 56.42 12.45 0 -2 -9 73.67 11.84 0 2 -9 62.14 9.30 0 -2 10 135.66 23.86 0 -2 10 126.93 16.56 0 -2 -10 129.86 16.23 0 2 -10 132.83 14.57 0 2 10 127.69 19.59 0 -2 11 -2.46 4.08 0 2 11 -2.04 2.44 0 2 -11 3.25 3.23 0 -2 12 333.23 31.06 0 2 12 337.27 35.50 0 2 13 -0.99 4.45 0 -2 13 1.83 5.07 0 2 14 -2.75 3.92 0 2 14 6.28 10.10 0 -2 14 -3.04 5.53 0 2 15 11.64 9.57 0 -2 15 27.53 10.82 0 -2 16 8.63 7.58 0 2 16 9.43 6.87 0 2 17 10.81 8.98 0 -2 17 12.26 7.43 0 2 18 10.69 10.01 0 -2 18 22.39 11.48 0 4 0 800.84 19.17 0 -4 0 796.03 19.10 0 4 1 566.12 17.92 0 -4 1 549.12 14.85 0 4 -1 548.73 15.14 0 -4 -1 566.34 18.16 0 4 -2 98.49 6.47 0 -4 -2 96.27 10.58 0 -4 2 102.53 6.49 0 4 -3 57.99 5.33 0 -4 3 55.19 5.16 0 -4 -3 68.09 9.42 0 -4 4 4.47 2.14 0 4 -4 6.20 2.13 0 -4 -4 1.76 1.58 0 4 -5 50.55 5.93 0 -4 -5 45.28 8.65 0 4 -5 47.52 11.72 0 -4 5 50.02 6.18 0 -4 -6 119.21 14.12 0 4 -6 103.46 9.38 0 4 -6 105.66 18.43 0 -4 6 101.16 9.78 0 -4 7 -0.70 1.15 0 -4 -7 3.53 3.98 0 4 -7 3.14 1.39 0 4 8 43.32 10.82 0 4 -8 39.72 6.84 0 -4 -8 34.02 8.43 0 4 -9 186.81 15.63 0 -4 -9 168.91 18.88 0 4 9 166.23 22.25 0 4 -10 52.08 9.13 0 4 10 21.85 8.99 0 -4 10 51.70 10.08 0 -4 11 190.63 21.02 0 4 -11 180.75 17.56 0 4 11 179.99 26.87 0 -4 12 33.85 9.81 0 4 12 43.75 14.07 0 -4 13 24.29 8.61 0 4 13 25.82 11.52 0 -4 14 5.74 4.98 0 4 14 16.58 9.76 0 -4 15 5.61 6.00 0 4 15 6.40 5.93 0 -4 16 2.57 7.62 0 4 16 0.34 3.97 0 -4 17 44.63 15.03 0 4 17 19.32 12.34 0 -4 18 10.08 9.47 0 6 0 41.82 5.41 0 -6 0 47.20 5.71 0 6 1 4.16 2.09 0 -6 -1 5.29 2.23 0 6 -1 3.75 1.70 0 -6 1 4.71 1.68 0 -6 2 16.75 3.29 0 -6 -2 18.67 4.27 0 6 -2 19.89 3.66 0 -6 3 196.21 11.12 0 6 -3 215.46 12.04 0 -6 -3 186.46 17.93 0 -6 -4 56.51 9.91 0 6 -4 48.82 6.15 0 -6 4 47.87 5.73 0 -6 -5 19.93 6.58 0 -6 5 27.48 4.71 0 6 -5 34.58 5.28 0 -6 6 40.72 6.43 0 6 -6 24.03 11.06 0 6 -6 37.22 6.09 0 -6 -6 36.74 8.78 0 6 7 348.36 32.47 0 -6 7 336.00 19.28 0 6 -7 334.45 18.57 0 -6 -7 350.07 27.27 0 6 -7 312.71 33.76 0 6 -8 29.60 5.92 0 6 -8 20.84 11.74 0 -6 -8 26.45 8.01 0 6 8 35.63 10.84 0 6 -9 -0.09 1.18 0 6 9 -3.18 3.09 0 6 10 4.03 2.87 0 -6 10 13.70 5.44 0 6 -10 13.70 4.85 0 -6 11 33.13 8.31 0 6 -11 24.61 6.44 0 6 11 33.02 12.99 0 -6 12 21.20 7.52 0 6 12 14.86 8.66 0 -6 13 7.56 5.02 0 6 13 8.35 6.96 0 6 14 15.40 10.71 0 -6 14 21.84 8.95 0 -6 15 12.53 6.80 0 6 15 41.61 16.51 0 -6 16 17.33 9.50 0 -6 17 17.05 10.44 0 8 0 10.27 3.60 0 -8 0 10.81 3.87 0 8 1 4.57 2.72 0 -8 1 7.80 2.85 0 -8 -1 1.89 1.90 0 8 -1 7.46 2.69 0 -8 -2 554.23 25.53 0 -8 2 512.61 20.71 0 8 -2 507.84 21.33 0 -8 -3 883.75 43.53 0 8 -3 924.07 28.64 0 -8 3 960.17 28.03 0 -8 4 25.49 4.67 0 -8 -4 16.36 6.68 0 8 -4 22.80 4.72 0 -8 5 150.54 11.86 0 8 -5 153.45 12.32 0 -8 -5 130.99 17.52 0 -8 6 0.61 1.16 0 -8 -6 3.90 3.54 0 8 -6 4.83 2.59 0 8 -7 59.65 15.18 0 8 -7 85.77 10.03 0 -8 -7 60.62 12.58 0 8 -8 26.10 5.91 0 8 -8 15.40 10.07 0 -8 9 -1.07 1.99 0 8 -9 0.36 1.38 0 8 -9 5.95 7.00 0 8 -10 1.91 2.59 0 -8 10 2.26 2.12 0 8 -11 54.81 9.72 0 -8 11 51.47 10.73 0 -8 12 33.04 8.61 0 -8 13 33.96 10.10 0 -8 14 10.63 6.68 0 -8 15 11.41 6.70 0 -8 16 0.71 5.00 0 10 0 42.44 7.35 0 10 -1 78.77 9.50 0 10 1 61.23 9.17 0 -10 1 71.23 8.70 0 -10 2 18.36 4.62 0 10 -2 14.75 4.05 0 -10 -3 12.72 6.62 0 -10 3 4.54 2.90 0 10 -3 7.63 2.61 0 -10 -3 7.65 2.91 0 10 -4 376.07 20.84 0 -10 4 382.62 20.26 0 -10 -4 324.65 29.94 0 -10 -4 378.38 25.57 0 -10 -5 80.77 14.92 0 -10 -5 131.32 16.50 0 10 -5 119.26 11.88 0 -10 -6 36.63 8.52 0 10 -6 29.08 6.38 0 -10 -6 40.20 10.68 0 -10 -7 27.50 8.23 0 10 -7 15.56 4.54 0 10 -8 269.73 19.71 0 -10 -8 268.48 26.23 0 -10 8 233.06 18.20 0 -10 9 379.80 24.92 0 10 -9 388.01 24.54 0 -10 -9 452.69 35.84 0 -10 10 1.37 1.90 0 10 -10 4.23 3.31 0 -10 11 19.38 6.53 0 -10 12 13.00 5.11 0 -10 13 42.48 11.12 0 -10 14 0.95 4.19 0 -10 15 53.06 13.88 0 -12 0 33.49 7.42 0 12 0 23.89 6.37 0 -12 1 7.31 2.98 0 12 1 10.87 4.27 0 12 -1 3.21 1.50 0 -12 -1 8.14 3.57 0 -12 -2 86.75 12.13 0 12 -2 66.46 9.77 0 12 -3 102.32 11.94 0 -12 -3 107.11 13.83 0 -12 -3 81.34 15.92 0 -12 -4 2.14 2.81 0 12 -4 -0.01 2.59 0 -12 -4 2.53 2.84 0 -12 5 1.82 2.38 0 -12 -5 7.60 4.15 0 12 -5 -0.07 2.17 0 12 -6 6.40 3.25 0 -12 6 4.95 3.28 0 -12 -6 3.35 3.94 0 -12 7 31.16 7.09 0 12 -7 41.34 8.19 0 -12 -7 46.33 11.33 0 -12 -8 134.89 19.98 0 12 -8 116.12 13.91 0 -12 8 109.84 13.26 0 -12 9 136.33 15.35 0 12 -9 115.05 14.15 0 12 -9 101.79 24.51 0 -12 10 46.25 9.67 0 -12 -10 54.58 14.34 0 -12 11 82.43 13.51 0 -12 -11 103.87 19.28 0 -12 12 3.05 2.95 0 -12 -12 6.22 4.40 0 -12 -13 107.95 20.95 0 -12 13 110.46 17.62 0 -12 14 1.68 3.30 0 -12 -14 9.24 7.23 0 -14 0 3.40 3.00 0 14 0 7.51 3.82 0 14 -1 5.39 3.54 0 -14 1 6.01 3.35 0 -14 -1 4.36 3.58 0 -14 2 52.48 8.99 0 -14 -2 66.38 11.88 0 14 -2 46.35 9.21 0 14 -3 61.55 10.13 0 -14 3 55.36 9.15 0 -14 -3 75.82 13.02 0 14 -4 39.19 8.21 0 -14 -4 35.24 8.60 0 -14 4 35.12 7.23 0 -14 -5 11.19 5.43 0 14 -5 10.02 3.93 0 -14 5 13.38 4.71 0 14 -6 6.52 3.65 0 -14 -6 12.16 5.93 0 -14 6 5.02 2.89 0 14 -7 23.88 6.80 0 -14 7 30.74 7.22 0 -14 -7 27.70 9.65 0 -14 -8 57.46 13.76 0 -14 8 35.00 7.92 0 -14 9 38.65 8.67 0 -14 -9 34.44 11.28 0 -14 -10 57.44 14.92 0 -14 10 39.46 9.30 0 -14 11 17.06 6.52 0 -14 -11 10.65 7.16 0 -14 12 2.90 2.86 0 -14 -12 18.23 9.67 0 -14 13 -2.09 3.14 0 -14 -13 7.87 8.20 0 -16 0 14.31 5.52 0 -16 1 5.96 3.67 0 -16 -1 1.27 2.67 0 -16 2 7.42 4.14 0 -16 -2 3.97 2.92 0 -16 -3 -1.44 1.90 0 -16 3 -1.57 2.90 0 -16 4 40.22 8.41 0 -16 -4 44.82 10.72 0 -16 -5 14.14 6.75 0 -16 5 9.32 4.29 0 -16 6 10.11 3.61 0 -16 -6 20.49 8.01 0 -16 -7 -1.37 2.64 0 -16 7 0.66 2.42 0 -16 8 3.28 2.58 0 -16 -8 5.57 3.85 0 -16 -9 69.84 15.83 0 -16 9 77.20 12.75 0 -16 10 6.20 4.65 0 -16 -10 4.55 3.44 0 -16 11 33.04 9.39 0 -16 -11 30.95 10.38 0 -16 -12 12.09 8.51 0 -18 0 9.19 5.27 0 -18 1 61.75 11.75 0 -18 -1 60.84 12.21 0 -18 -2 9.40 6.31 0 -18 2 6.63 3.76 0 -18 -3 22.84 8.92 0 -18 3 24.59 7.44 0 -18 -4 38.45 11.09 0 -18 4 36.71 8.83 0 -18 5 -3.69 3.61 0 -18 -5 -0.02 2.88 0 -18 6 36.09 8.65 0 -18 -6 39.33 11.33 0 -18 -7 24.40 9.77 0 -18 7 25.21 7.75 0 -18 8 4.53 4.30 0 -18 -8 4.07 4.39 0 -18 -9 15.33 8.65 0 -18 9 20.16 7.87 0 -18 -10 -1.89 5.32 0 -20 0 2.95 4.00 0 -20 1 6.70 4.53 0 -20 -1 6.85 5.12 0 -20 2 32.82 8.89 0 -20 -2 30.38 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-1 5 450.03 33.91 -1 1 -5 444.49 18.94 1 -1 5 426.12 20.43 -1 -1 -5 439.10 21.80 1 1 5 467.14 25.63 -1 -1 -6 135.77 13.08 1 -1 6 138.85 13.26 1 1 6 149.99 15.73 1 -1 6 152.39 21.65 -1 1 -6 145.03 11.88 1 -1 7 82.27 16.58 -1 1 -7 97.29 10.67 1 1 7 101.72 13.96 1 -1 7 92.63 11.93 -1 -1 -7 103.57 12.09 -1 -1 -8 40.81 8.22 1 -1 8 62.03 16.13 -1 1 -8 48.52 8.22 1 1 9 4.86 4.49 1 -1 9 6.34 8.00 -1 -1 -9 9.23 4.54 -1 1 -9 7.50 3.79 1 1 10 7.72 4.41 -1 1 -10 17.50 5.56 -1 -1 -10 9.70 3.91 1 -1 10 19.24 11.31 1 -1 10 13.34 6.06 1 -1 11 32.02 10.58 -1 1 -11 35.63 8.46 1 1 11 24.60 9.76 1 -1 11 32.28 14.77 1 -1 12 38.52 16.25 1 1 12 58.16 19.35 1 -1 12 29.19 10.71 1 1 12 16.82 7.98 1 1 13 11.53 13.87 1 -1 13 -0.14 2.46 1 -1 13 21.49 14.15 1 1 13 7.01 6.08 1 -1 14 -4.80 11.77 1 1 14 7.83 6.42 1 1 14 9.15 12.76 1 -1 14 -4.59 4.15 1 -1 15 -3.05 3.18 1 1 15 7.60 7.25 1 1 16 23.08 12.65 1 -1 16 4.30 6.32 1 1 17 0.53 6.10 1 -1 17 -2.74 5.63 1 1 18 -21.50 12.86 1 -1 18 -12.03 9.80 -1 3 18 15.68 11.80 -1 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6.39 -14 -6 -5 23.73 7.33 -14 -6 -6 4.34 4.12 14 6 6 -13.22 23.31 -14 8 14 4.08 4.15 -14 8 13 17.32 11.70 -14 8 12 11.27 8.64 -14 -8 12 8.49 6.97 -14 8 11 4.67 3.36 -14 -8 11 4.36 4.19 -14 8 10 1.29 4.92 -14 -8 10 1.52 4.44 -14 8 9 3.94 5.27 -14 -8 9 20.42 8.83 -14 8 8 2.55 4.95 -14 -8 8 5.10 4.79 14 8 -8 -9.63 12.07 -14 8 7 -0.41 3.63 -14 -8 7 6.03 5.23 14 8 -7 4.33 12.52 -14 -8 6 26.50 8.02 -14 8 6 26.88 9.47 -14 -8 5 3.41 3.22 -14 8 5 10.86 5.78 -14 -8 4 49.60 11.12 -14 8 4 57.92 12.48 -14 -8 3 7.03 4.99 -14 -8 2 22.12 7.69 -14 -8 1 2.90 4.22 -14 -8 0 1.52 2.91 -14 -8 -1 10.23 5.22 -14 -8 -2 5.57 4.28 -14 -8 -3 22.42 7.62 -14 -8 -4 25.00 8.29 -14 -8 -5 15.45 6.78 -14 -8 -6 3.98 3.66 -14 10 13 15.49 8.29 -14 10 12 25.63 12.94 -14 -10 11 6.17 5.21 -14 10 11 7.96 6.83 -14 -10 10 7.77 5.75 -14 10 10 16.62 9.66 -14 -10 9 12.93 6.53 -14 10 9 10.69 7.25 -14 10 8 1.76 3.65 -14 -10 8 11.06 6.06 -14 10 7 -4.33 6.66 -14 -10 7 -9.25 6.14 -14 -10 6 15.48 6.73 -14 10 6 27.59 11.34 -14 -10 5 3.12 2.84 -14 -10 4 2.94 4.27 -14 -10 3 70.07 14.00 -14 -10 2 -0.81 2.06 -14 -10 1 11.93 6.74 -14 -10 0 3.78 5.00 -14 -10 -1 2.78 2.94 -14 -10 -2 31.83 9.76 -14 -10 -3 7.88 5.77 -14 -10 -4 59.62 13.07 -14 -10 -5 7.52 5.12 -14 -10 -6 7.74 5.47 -14 -10 -7 2.46 3.27 -14 12 13 6.67 8.91 -14 12 12 -1.29 6.95 -14 12 11 16.39 11.11 -14 12 10 68.95 23.27 -14 -12 9 3.53 4.30 -14 12 9 5.75 9.81 -14 -12 8 31.13 10.70 -14 -12 7 14.35 7.68 -14 -12 6 15.83 7.99 -14 -12 5 6.14 5.75 -14 -12 4 28.28 10.02 -14 -12 3 3.09 4.69 -14 -12 2 6.98 5.61 -14 -12 1 -1.65 4.14 -14 -12 0 2.04 3.36 -14 -12 -1 20.80 8.11 -14 -12 -2 -0.12 4.42 -14 -12 -3 10.15 5.46 -14 -12 -4 3.08 5.13 -14 -12 -5 -0.55 5.02 -14 -14 6 6.39 4.94 -14 -14 5 4.89 4.68 -14 -14 4 6.47 4.86 -14 -14 3 30.11 10.41 -14 -14 2 1.36 3.57 -14 -14 1 43.51 12.16 -14 -14 0 1.83 3.67 -14 -14 -1 2.24 4.19 -15 1 14 7.90 8.00 -15 -1 13 2.25 3.31 -15 1 13 15.26 10.26 -15 -1 12 17.90 8.73 -15 1 12 8.19 4.49 -15 1 11 7.74 7.45 -15 -1 11 -0.89 4.23 -15 1 10 5.36 5.46 -15 -1 10 4.86 5.39 -15 1 9 4.26 3.97 -15 -1 9 2.96 4.12 -15 -1 8 -1.75 3.45 -15 1 8 -0.80 4.17 -15 -1 7 -3.60 2.42 -15 1 7 -1.71 3.62 -15 -1 6 8.47 4.73 -15 1 6 0.57 2.97 -15 -1 5 2.54 2.68 -15 1 5 0.23 1.92 -15 -1 4 4.45 3.70 -15 1 4 2.96 2.37 15 1 -4 12.04 28.22 -15 -1 3 16.63 5.90 -15 1 3 21.05 6.50 15 -1 -3 14.94 24.22 15 1 -3 13.30 19.20 -15 -1 2 3.57 3.59 -15 1 2 -0.01 1.74 15 -1 -2 -1.61 14.62 15 1 -2 -9.41 21.93 -15 -1 1 14.16 5.08 -15 1 1 12.51 4.74 15 -1 -1 13.91 16.74 15 1 -1 40.97 25.90 -15 -1 0 2.18 1.81 -15 1 0 1.96 1.97 15 -1 0 10.69 22.65 15 1 0 -6.80 20.76 -15 -1 -1 -1.67 2.45 15 -1 1 9.20 25.71 15 1 1 25.82 27.52 15 -1 2 17.68 27.20 15 1 2 -1.85 17.52 15 -1 3 5.25 18.89 15 1 3 -7.65 23.52 15 -1 4 14.50 31.16 15 1 4 31.03 17.98 15 -1 5 2.41 14.46 15 1 5 31.77 37.07 -15 3 14 1.40 3.75 -15 3 13 5.26 8.10 -15 -3 13 25.25 11.36 -15 3 12 9.36 9.41 -15 -3 12 1.83 5.43 -15 3 11 4.30 3.57 -15 -3 11 -3.78 5.32 -15 3 10 0.03 4.84 -15 -3 10 2.61 3.66 -15 3 9 -1.29 3.42 -15 -3 9 2.33 2.91 -15 3 8 2.93 3.99 -15 -3 8 -8.53 6.14 15 3 -8 10.17 15.36 -15 3 7 0.28 2.17 15 3 -7 -10.87 11.94 -15 3 6 5.76 4.73 -15 -3 6 2.73 3.48 15 3 -6 8.13 12.69 -15 3 5 22.16 7.14 -15 -3 5 11.14 5.38 15 3 -5 1.34 17.96 -15 3 4 9.92 5.02 -15 -3 4 2.41 3.14 -15 -3 3 7.33 4.81 15 3 -3 14.05 17.06 -15 3 3 -1.10 1.66 -15 -3 2 4.48 3.03 15 3 -2 9.15 22.84 -15 3 2 7.70 3.71 -15 -3 1 -4.90 3.67 15 3 -1 20.98 22.99 -15 -3 0 32.25 8.01 15 3 0 -16.88 18.01 -15 -3 -1 6.44 3.51 15 3 1 12.34 12.18 -15 -3 -2 52.79 9.81 15 -3 2 51.45 30.17 15 3 2 35.88 26.60 15 -3 3 12.52 21.58 15 3 3 -20.89 19.79 15 -3 4 1.87 19.31 15 3 4 74.71 42.47 15 -3 5 -37.04 27.27 15 3 5 -13.59 19.50 -15 5 14 13.63 10.41 -15 5 13 21.40 11.06 -15 5 12 -5.25 7.16 -15 -5 12 7.43 7.30 -15 5 11 5.23 4.69 -15 -5 11 -1.52 3.04 -15 5 10 -6.10 4.89 -15 -5 10 6.46 5.39 -15 5 9 21.89 8.98 -15 -5 9 29.04 10.31 15 5 -9 42.03 24.75 -15 5 8 18.04 7.98 -15 -5 8 24.33 8.54 15 5 -8 19.69 26.67 -15 -5 7 3.02 3.33 -15 5 7 2.28 5.03 -15 -5 6 18.99 7.54 -15 5 6 24.79 8.19 15 5 -6 3.32 16.92 -15 -5 5 1.48 2.40 -15 5 5 -0.71 2.80 -15 -5 4 3.05 3.59 -15 5 4 1.15 3.15 15 5 -4 -3.98 11.71 -15 -5 3 19.12 7.11 -15 5 3 19.75 6.30 -15 -5 2 8.47 4.73 15 5 -2 -38.91 29.58 -15 -5 1 2.18 2.66 15 5 -1 29.45 30.56 -15 -5 0 17.54 6.43 15 5 0 -5.91 17.84 15 5 1 -7.25 19.68 -15 -5 -1 -1.22 1.82 -15 -5 -2 3.66 4.01 15 5 2 37.11 26.09 -15 -5 -3 -2.29 3.80 15 5 3 25.70 28.23 15 5 4 22.45 32.41 -15 7 13 10.72 8.58 -15 7 12 7.03 7.94 -15 -7 12 -0.88 2.90 -15 7 11 -5.25 6.28 -15 -7 11 3.09 6.83 -15 -7 10 -3.06 5.12 -15 7 10 1.97 4.91 -15 -7 9 17.16 7.34 -15 7 9 20.08 9.50 -15 -7 8 1.39 3.43 15 7 -8 13.10 18.71 -15 7 8 -1.22 4.23 -15 -7 7 31.73 9.93 15 7 -7 25.61 23.82 -15 7 7 41.79 12.40 -15 -7 6 -6.06 4.26 15 7 -6 -5.22 14.68 -15 7 6 4.18 2.65 -15 7 5 24.51 8.16 -15 -7 5 34.46 10.40 -15 -7 4 14.74 6.65 15 7 -4 12.47 17.05 -15 -7 3 -4.93 3.82 -15 -7 2 5.67 4.70 -15 -7 1 9.99 4.92 -15 -7 0 12.62 5.84 -15 -7 -1 2.84 3.80 -15 -7 -2 15.65 6.39 -15 -7 -3 37.58 9.84 -15 -7 -4 42.67 10.43 -15 9 13 9.70 10.04 -15 9 12 5.02 5.48 -15 9 11 20.96 10.95 -15 -9 10 4.94 4.94 -15 9 10 3.83 6.19 -15 -9 9 7.12 4.49 -15 9 9 5.24 5.16 -15 -9 8 8.09 7.26 -15 9 8 -0.09 4.73 15 9 -8 13.29 26.15 -15 -9 7 15.67 7.21 15 9 -7 -4.46 17.14 -15 -9 6 3.78 4.22 -15 -9 5 27.27 8.99 -15 -9 4 -4.90 5.57 -15 -9 3 5.85 4.04 -15 -9 2 2.37 2.39 -15 -9 1 8.92 5.46 -15 -9 0 12.80 6.44 -15 -9 -1 16.85 7.22 -15 -9 -2 -1.21 4.36 -15 -9 -3 31.69 9.51 -15 -9 -4 2.31 2.42 -15 -9 -5 5.66 4.61 -15 11 12 5.45 10.33 -15 11 11 22.58 11.59 -15 -11 8 17.09 7.28 -15 -11 7 11.24 5.74 -15 -11 6 5.87 5.71 -15 -11 5 18.48 8.52 -15 -11 4 -0.57 4.25 -15 -11 3 1.24 3.13 -15 -11 2 -4.80 4.60 -15 -11 1 5.35 5.81 -15 -11 0 5.97 4.94 -15 -11 -1 7.45 5.41 -15 -11 -2 12.62 6.03 -15 -11 -3 4.74 4.95 -15 -11 -4 2.48 4.02 -15 -11 -5 3.42 5.28 -15 -13 5 5.22 4.61 -15 -13 4 10.11 5.23 -15 -13 3 3.58 3.67 -15 -13 2 13.08 7.65 -15 -13 1 20.87 8.64 -15 -13 0 2.83 5.01 -15 -13 -1 5.08 5.02 -16 0 13 5.96 7.85 -16 0 12 18.23 10.63 -16 0 11 -2.69 2.82 -16 0 10 -2.73 5.80 -16 0 9 0.42 2.55 -16 0 8 10.43 6.23 -16 0 7 -7.84 5.40 -16 0 6 205.02 22.75 -16 0 5 3.73 3.66 -16 0 4 41.79 9.81 16 0 -4 27.75 22.43 -16 0 3 -1.59 3.66 16 0 -3 -17.14 26.98 -16 0 2 0.81 3.33 16 0 -2 11.94 18.49 -16 0 1 9.47 4.92 16 0 -1 54.99 36.96 16 0 0 -1.34 16.18 16 0 1 17.44 19.83 16 0 2 -46.05 30.11 16 0 3 31.86 24.31 -16 2 13 5.93 5.58 -16 2 12 6.93 4.50 -16 -2 12 0.18 2.58 -16 2 11 6.54 5.57 -16 -2 11 -1.83 4.90 -16 2 10 -0.14 4.36 -16 -2 10 0.96 3.56 -16 2 9 16.99 8.73 -16 -2 9 22.16 9.30 -16 2 8 0.77 2.65 -16 -2 8 6.74 5.34 -16 -2 7 160.26 21.48 -16 2 7 159.84 21.54 -16 -2 6 32.36 9.28 -16 2 6 35.27 9.81 -16 -2 5 2.34 3.94 16 2 -5 9.44 18.44 -16 2 5 -4.44 4.67 -16 -2 4 10.48 5.35 16 2 -4 10.48 21.30 -16 2 4 12.90 5.84 -16 -2 3 1.83 3.14 16 2 -3 12.40 32.02 -16 2 3 6.63 3.68 -16 -2 2 26.99 7.26 16 2 -2 41.27 31.29 -16 -2 1 -2.23 3.40 16 2 -1 30.97 26.75 -16 -2 0 -3.79 3.82 16 -2 0 -18.66 29.74 16 2 0 8.76 21.98 16 -2 1 4.42 29.57 16 2 1 -14.18 23.69 16 -2 2 40.11 25.80 16 2 2 -15.16 27.29 16 -2 3 19.53 23.93 16 2 3 57.37 40.85 -16 4 13 15.59 8.06 -16 4 12 -6.28 7.10 -16 -4 12 7.94 6.16 -16 4 11 -1.75 4.13 -16 -4 11 -2.70 4.84 -16 4 10 -2.64 4.69 -16 -4 10 0.03 2.49 -16 4 9 0.68 3.03 -16 -4 9 7.20 6.20 -16 4 8 46.71 12.72 -16 -4 8 67.36 14.38 -16 4 7 -1.70 3.12 -16 -4 7 6.37 4.02 -16 4 6 84.82 15.46 -16 -4 6 70.29 13.94 16 4 -6 63.29 34.59 -16 4 5 6.92 5.30 -16 -4 5 -1.27 3.49 16 4 -5 10.98 16.20 -16 -4 4 23.62 7.59 16 4 -4 46.42 26.49 -16 -4 3 2.76 3.27 16 4 -3 12.29 15.22 -16 -4 2 3.12 4.49 16 4 -2 6.98 23.69 -16 -4 1 -3.34 2.32 16 4 -1 -23.97 22.86 -16 -4 0 4.75 3.93 16 4 0 -7.84 19.39 -16 -4 -1 0.03 1.81 16 4 1 37.43 32.15 16 4 2 22.38 24.93 16 4 3 0.28 20.78 -16 6 13 6.25 9.18 -16 6 12 19.39 9.85 -16 -6 11 2.83 3.42 -16 6 11 2.23 5.32 -16 -6 10 1.77 3.21 -16 6 10 0.96 5.13 -16 -6 9 9.69 6.66 -16 6 9 -0.50 3.04 -16 -6 8 1.07 3.50 -16 6 8 -2.60 5.72 -16 -6 7 11.45 7.34 -16 6 7 0.72 3.63 16 6 -7 4.33 19.78 -16 -6 6 10.45 6.01 16 6 -6 28.38 25.38 -16 -6 5 -9.04 5.27 16 6 -5 2.58 24.72 -16 -6 4 33.78 9.68 16 6 -4 20.92 21.86 -16 -6 3 -0.12 3.18 16 6 -3 18.99 28.19 -16 -6 2 18.10 6.81 16 6 -2 82.56 43.74 -16 -6 1 3.79 4.15 16 6 -1 35.90 33.18 -16 -6 0 5.67 4.04 16 6 0 43.16 36.41 16 6 1 -15.23 26.58 -16 -6 -1 19.62 7.35 16 6 2 -18.89 18.54 -16 -6 -2 -1.46 2.02 -16 8 13 11.50 10.84 -16 8 12 7.08 7.16 -16 8 11 6.82 6.84 -16 8 10 8.46 7.19 -16 -8 10 -0.77 3.00 -16 8 9 5.91 6.72 -16 -8 9 6.91 5.02 -16 -8 8 7.31 5.43 -16 -8 7 -1.65 2.99 16 8 -7 19.09 15.46 -16 -8 6 2.21 3.85 16 8 -6 42.58 26.84 -16 -8 5 -3.58 3.64 16 8 -5 15.44 23.67 -16 -8 4 -6.06 5.78 16 8 -4 27.38 31.89 -16 -8 3 12.14 5.91 16 8 -3 72.18 44.25 -16 -8 2 18.35 6.92 -16 -8 1 13.49 7.03 -16 -8 0 0.63 3.20 -16 -8 -1 15.03 6.98 -16 -8 -2 20.52 8.17 -16 -8 -3 -4.92 2.46 -16 -10 8 2.96 5.12 -16 -10 7 4.91 4.49 16 10 -7 28.23 32.13 -16 -10 6 6.08 3.87 -16 -10 5 6.01 5.55 -16 -10 4 3.13 3.68 -16 -10 3 8.34 6.27 -16 -10 2 2.62 3.17 -16 -10 1 10.16 6.20 -16 -10 0 7.01 5.33 -16 -10 -1 -2.67 4.26 -16 -10 -2 38.57 10.77 -16 -10 -3 43.86 12.19 -16 -12 4 7.91 5.65 -16 -12 3 10.32 6.77 -16 -12 2 -4.11 5.63 -16 -12 1 14.05 7.13 -16 -12 0 10.77 6.91 -16 -12 -1 1.44 5.43 -17 -1 12 6.34 4.52 -17 1 12 12.85 8.68 -17 -1 11 2.43 6.33 -17 1 11 12.63 6.60 -17 1 10 17.07 8.87 -17 -1 10 -9.06 7.47 -17 1 9 -0.99 3.15 -17 -1 9 -4.85 4.06 -17 1 8 25.15 10.61 -17 -1 8 20.21 8.61 -17 -1 7 13.38 6.36 -17 1 7 22.29 8.41 -17 -1 6 13.53 6.96 -17 1 6 10.55 6.46 -17 -1 5 1.23 2.31 17 1 -5 14.62 17.45 -17 1 5 8.84 5.10 -17 -1 4 6.44 5.09 17 1 -4 -5.65 21.96 -17 1 4 7.57 5.04 -17 -1 3 1.15 3.70 17 1 -3 25.41 24.58 17 -1 -2 -19.69 29.41 17 1 -2 65.89 36.39 17 -1 -1 26.43 32.83 17 1 -1 -2.09 23.87 17 -1 0 87.79 53.75 17 1 0 64.59 38.12 17 -1 1 -31.41 21.17 17 1 1 58.16 35.90 -17 3 12 1.80 4.66 -17 3 11 -22.00 9.92 -17 -3 11 13.98 7.67 -17 3 10 7.28 6.40 -17 -3 10 20.77 9.27 -17 3 9 19.28 9.71 -17 -3 9 57.84 21.15 -17 3 8 8.02 6.21 -17 -3 8 4.19 4.89 -17 3 7 -5.38 4.97 -17 -3 7 -0.44 2.54 17 3 -7 -2.30 16.32 -17 3 6 4.52 4.33 -17 -3 6 0.80 3.51 17 3 -6 13.27 23.90 -17 -3 5 7.49 4.67 17 3 -5 32.78 23.37 -17 -3 4 12.17 5.66 17 3 -4 9.72 23.00 -17 -3 3 11.12 6.09 17 3 -3 -32.41 26.90 -17 -3 2 5.02 4.42 17 3 -2 -15.39 25.04 17 3 -1 -14.62 32.64 17 3 0 0.82 19.83 17 3 1 -16.93 36.40 -17 5 12 6.48 5.25 -17 5 11 -0.32 5.72 -17 5 10 14.47 7.77 -17 -5 10 7.27 6.96 -17 5 9 3.74 6.18 -17 -5 9 13.77 8.04 -17 -5 8 2.33 4.21 -17 -5 7 11.69 6.44 17 5 -7 55.34 37.28 -17 -5 6 5.93 6.19 17 5 -6 -0.11 16.51 -17 -5 5 -4.01 4.70 17 5 -5 3.19 22.36 -17 -5 4 5.72 6.22 17 5 -4 41.33 33.48 -17 -5 3 6.64 3.22 17 5 -3 11.73 13.31 -17 -5 2 -2.46 3.80 17 5 -2 34.05 29.25 -17 -5 1 -2.56 4.22 17 5 -1 17.06 17.12 -17 -5 0 -0.22 2.13 17 5 0 2.24 30.76 -17 7 12 14.93 10.14 -17 -7 9 -0.74 3.61 -17 -7 8 5.96 4.90 -17 -7 7 2.65 4.63 17 7 -7 14.29 19.79 -17 -7 6 14.25 7.27 17 7 -6 41.19 34.23 -17 -7 5 -5.00 5.65 17 7 -5 8.43 20.32 -17 -7 4 -1.34 2.96 17 7 -4 -14.34 33.60 -17 -7 3 14.50 6.61 17 7 -3 53.16 37.49 -17 -7 2 0.46 3.48 17 7 -2 61.03 44.35 -17 -7 1 8.20 5.70 17 7 -1 13.40 29.36 -17 -7 0 9.52 5.57 -17 -9 7 11.48 5.75 -17 -9 6 15.91 7.79 17 9 -6 48.25 23.01 -17 -9 5 -1.34 4.31 17 9 -5 -12.89 20.12 -17 -9 4 0.75 4.47 17 9 -4 -2.39 21.36 -17 -9 3 2.76 3.52 17 9 -3 25.44 24.21 -17 -9 2 3.31 4.00 17 9 -2 44.64 39.42 -17 -9 1 4.37 4.31 -17 -9 0 7.24 5.01 -17 -9 -1 2.17 3.79 17 11 -6 7.51 26.50 -17 -11 2 -0.45 4.40 -17 -11 1 13.35 7.41 -18 0 11 1.95 4.52 -18 0 10 -3.10 4.46 -18 0 9 -5.75 5.59 -18 0 8 27.49 10.31 -18 0 7 -8.72 7.19 -18 0 6 5.89 5.55 18 0 -2 4.97 26.77 18 0 -1 -2.17 27.93 -18 2 11 4.88 4.39 -18 2 10 -6.71 6.40 -18 -2 10 -1.54 5.18 -18 2 9 14.14 6.82 -18 -2 9 5.13 6.36 -18 2 8 15.48 6.46 -18 -2 8 6.62 6.66 -18 -2 7 6.88 5.81 -18 -2 6 -0.25 3.55 -18 -2 5 -0.28 2.94 18 2 -5 59.71 38.29 18 2 -4 -43.67 31.49 18 2 -3 -11.85 25.33 18 2 -2 -112.86 46.80 18 2 -1 -9.69 25.21 -18 4 11 5.68 8.41 -18 -4 10 14.18 8.90 -18 -4 9 3.42 3.48 -18 -4 8 7.77 5.88 -18 -4 7 -0.30 3.02 18 4 -7 -13.46 17.54 -18 -4 6 -0.95 3.87 18 4 -6 30.40 30.72 -18 -4 5 -2.03 3.66 18 4 -5 -15.74 19.80 -18 -4 4 9.83 5.72 18 4 -4 25.71 31.70 -18 -4 3 -0.15 3.44 18 4 -3 54.20 31.25 18 4 -2 55.36 43.93 -18 -6 8 4.46 6.28 -18 -6 7 9.51 6.92 -18 -6 6 4.61 4.31 18 6 -6 79.71 30.10 -18 -6 5 2.43 3.38 18 6 -5 -9.72 22.28 -18 -6 4 7.37 5.36 18 6 -4 24.43 32.09 -18 -6 3 -1.05 4.22 18 6 -3 -21.26 30.02 -18 -6 2 1.93 4.25 -18 -8 6 -1.57 6.10 18 8 -6 -9.10 22.41 -18 -8 5 13.85 7.31 18 8 -5 50.58 26.69 -18 -8 4 -1.46 4.83 18 8 -4 10.39 33.50 -18 -8 3 8.99 6.48 -18 -8 2 1.32 2.86 -18 -8 1 3.76 5.43 -19 -1 10 8.48 7.22 -19 -1 9 -12.35 7.82 -19 -3 9 7.32 5.64 -19 -3 8 61.62 14.98 -19 -3 7 -5.56 7.01 19 3 -6 6.62 32.14 19 3 -5 32.68 39.59 19 3 -4 3.68 30.09 -19 -5 7 -4.84 5.01 -19 -5 6 16.35 8.87 19 5 -6 31.38 34.63 -19 -5 5 -4.89 5.41 19 5 -5 66.79 38.36 0 0 0 0.00 0.00 TITL 2TPA in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 14.319588 17.882103 14.072526 90.0000 104.7565 90.0000 ZERR 7.00 0.001575 0.001743 0.001616 0.0000 0.0116 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 50297 _olex2_date_sample_data_collection 2021-12-13 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.469 _oxdiff_exptl_absorpt_empirical_full_min 0.552 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 S1 S 0.5163(2) -0.01737(6) 0.50032(18) 0.07197(17) Uani 1 1 d . U . . . O1 O 0.4584(3) -0.07064(17) 0.5158(3) 0.07197(17) Uani 1 1 d . U . . . N1 N 0.3242(3) 0.4098(2) 0.0015(3) 0.0383(9) Uani 1 1 d . . . . . N2 N 0.6949(3) 0.4099(2) 0.9958(3) 0.0346(9) Uani 1 1 d . . . . . C1 C 0.3558(3) 0.4845(2) 0.0290(3) 0.0284(9) Uani 1 1 d . . . . . C2 C 0.4430(3) 0.4984(3) 0.0972(4) 0.0410(11) Uani 1 1 d . . . . . H2 H 0.482880 0.459249 0.126348 0.049 Uiso 1 1 calc R U . . . C3 C 0.4686(4) 0.5710(3) 0.1204(4) 0.0491(14) Uani 1 1 d . . . . . H3 H 0.524886 0.580694 0.168923 0.059 Uiso 1 1 calc R U . . . C4 C 0.4159(4) 0.6282(3) 0.0760(4) 0.0512(12) Uani 1 1 d . . . . . H4 H 0.438276 0.676728 0.090569 0.061 Uiso 1 1 calc R U . . . C5 C 0.3290(3) 0.6167(3) 0.0090(4) 0.0442(11) Uani 1 1 d . . . . . H5 H 0.291623 0.657184 -0.019742 0.053 Uiso 1 1 calc R U . . . C6 C 0.2963(3) 0.5421(3) -0.0163(4) 0.0370(12) Uani 1 1 d . . . . . H6 H 0.237504 0.532623 -0.061143 0.044 Uiso 1 1 calc R U . . . C7 C 0.2810(3) 0.3907(2) -0.0994(3) 0.0269(8) Uani 1 1 d . . . . . C8 C 0.2117(3) 0.3338(3) -0.1200(4) 0.0349(9) Uani 1 1 d . . . . . H8 H 0.193494 0.309535 -0.069078 0.042 Uiso 1 1 calc R U . . . C9 C 0.1707(3) 0.3142(3) -0.2157(3) 0.0385(10) Uani 1 1 d . . . . . H9 H 0.125019 0.276091 -0.230103 0.046 Uiso 1 1 calc R U . . . C10 C 0.1980(3) 0.3516(3) -0.2915(4) 0.0413(9) Uani 1 1 d . . . . . H10 H 0.170446 0.338780 -0.356650 0.050 Uiso 1 1 calc R U . . . C11 C 0.3082(3) 0.4275(3) -0.1746(3) 0.0388(10) Uani 1 1 d . . . . . H11 H 0.354498 0.465174 -0.161019 0.047 Uiso 1 1 calc R U . . . C12 C 0.2655(4) 0.4072(3) -0.2689(3) 0.0386(10) Uani 1 1 d . . . . . H12 H 0.282952 0.432036 -0.319875 0.046 Uiso 1 1 calc R U . . . C13 C 0.3497(3) 0.3519(3) 0.0735(3) 0.0329(8) Uani 1 1 d . . . . . C14 C 0.3296(3) 0.3597(2) 0.1642(3) 0.0281(9) Uani 1 1 d . . . . . H14 H 0.298972 0.402394 0.178895 0.034 Uiso 1 1 calc R U . . . C15 C 0.3562(3) 0.3018(2) 0.2341(3) 0.0320(9) Uani 1 1 d . . . . . H15 H 0.344594 0.306933 0.295875 0.038 Uiso 1 1 calc R U . . . C16 C 0.4010(3) 0.2353(2) 0.2105(3) 0.0307(8) Uani 1 1 d . . . . . C17 C 0.4165(3) 0.2300(3) 0.1173(3) 0.0374(10) Uani 1 1 d . . . . . H17 H 0.443247 0.186549 0.099398 0.045 Uiso 1 1 calc R U . . . C18 C 0.3931(3) 0.2878(3) 0.0510(3) 0.0359(10) Uani 1 1 d . . . . . H18 H 0.406777 0.283505 -0.009935 0.043 Uiso 1 1 calc R U . . . C19 C 0.4224(3) 0.1730(2) 0.2819(3) 0.0283(9) Uani 1 1 d . . . . . C20 C 0.4591(3) 0.1852(2) 0.3817(3) 0.0281(10) Uani 1 1 d . . . . . H20 H 0.462818 0.233726 0.406299 0.034 Uiso 1 1 calc R U . . . C21 C 0.4908(3) 0.1251(2) 0.4462(3) 0.0281(9) Uani 1 1 d . . . . . C22 C 0.4759(3) 0.0552(2) 0.4073(3) 0.0354(11) Uani 1 1 d . . . . . C23 C 0.4350(3) 0.0406(3) 0.3099(3) 0.0361(11) Uani 1 1 d . . . . . H23 H 0.422337 -0.007972 0.286547 0.043 Uiso 1 1 calc R U . . . C24 C 0.4140(3) 0.1009(2) 0.2492(3) 0.0336(11) Uani 1 1 d . . . . . H24 H 0.392830 0.092553 0.181857 0.040 Uiso 1 1 calc R U . . . C25 C 0.5354(3) 0.1260(2) 0.5530(3) 0.0280(9) Uani 1 1 d . . . . . C26 C 0.5583(3) 0.1857(2) 0.6145(3) 0.0275(10) Uani 1 1 d . . . . . H26 H 0.551208 0.234084 0.589541 0.033 Uiso 1 1 calc R U . . . C27 C 0.5927(3) 0.1737(2) 0.7162(3) 0.0272(9) Uani 1 1 d . . . . . C28 C 0.6051(3) 0.0989(2) 0.7532(3) 0.0362(12) Uani 1 1 d . . . . . H28 H 0.629255 0.090459 0.820152 0.043 Uiso 1 1 calc R U . . . C29 C 0.5810(4) 0.0389(3) 0.6888(3) 0.0395(12) Uani 1 1 d . . . . . H29 H 0.586696 -0.009709 0.713041 0.047 Uiso 1 1 calc R U . . . C30 C 0.5489(3) 0.0514(2) 0.5898(3) 0.0303(10) Uani 1 1 d . . . . . C31 C 0.6204(3) 0.2372(2) 0.7873(3) 0.0256(8) Uani 1 1 d . . . . . C32 C 0.5978(3) 0.2300(2) 0.8789(3) 0.0320(9) Uani 1 1 d . . . . . H32 H 0.565530 0.187798 0.892547 0.038 Uiso 1 1 calc R U . . . C33 C 0.6241(3) 0.2866(2) 0.9486(3) 0.0353(10) Uani 1 1 d . . . . . H33 H 0.612528 0.280673 1.010311 0.042 Uiso 1 1 calc R U . . . C34 C 0.6675(3) 0.3519(2) 0.9270(3) 0.0287(8) Uani 1 1 d . . . . . C35 C 0.6846(3) 0.3583(2) 0.8348(3) 0.0357(10) Uani 1 1 d . . . . . H35 H 0.713349 0.401500 0.818881 0.043 Uiso 1 1 calc R U . . . C36 C 0.6600(3) 0.3024(2) 0.7667(3) 0.0320(9) Uani 1 1 d . . . . . H36 H 0.670610 0.309138 0.704798 0.038 Uiso 1 1 calc R U . . . C37 C 0.7374(3) 0.3912(3) 1.0951(3) 0.0339(8) Uani 1 1 d . . . . . C38 C 0.7126(3) 0.4277(3) 1.1721(3) 0.0350(10) Uani 1 1 d . . . . . H38 H 0.667006 0.465887 1.158168 0.042 Uiso 1 1 calc R U . . . C39 C 0.7545(4) 0.4085(3) 1.2708(4) 0.0458(10) Uani 1 1 d . . . . . H39 H 0.736457 0.433234 1.321556 0.055 Uiso 1 1 calc R U . . . C40 C 0.8227(3) 0.3525(3) 1.2908(3) 0.0396(9) Uani 1 1 d . . . . . H40 H 0.851887 0.339874 1.355661 0.048 Uiso 1 1 calc R U . . . C41 C 0.8475(4) 0.3158(3) 1.2169(3) 0.0411(11) Uani 1 1 d . . . . . H41 H 0.891675 0.276637 1.231291 0.049 Uiso 1 1 calc R U . . . C42 C 0.8071(3) 0.3362(3) 1.1183(3) 0.0354(9) Uani 1 1 d . . . . . H42 H 0.827591 0.312415 1.068340 0.042 Uiso 1 1 calc R U . . . C43 C 0.6643(3) 0.4833(3) 0.9713(3) 0.0346(10) Uani 1 1 d . . . . . C44 C 0.5784(3) 0.4971(3) 0.9022(3) 0.0378(11) Uani 1 1 d . . . . . H44 H 0.541056 0.457117 0.871693 0.045 Uiso 1 1 calc R U . . . C45 C 0.5464(4) 0.5705(3) 0.8772(4) 0.0466(13) Uani 1 1 d . . . . . H45 H 0.487106 0.579059 0.832741 0.056 Uiso 1 1 calc R U . . . C46 C 0.6051(4) 0.6307(3) 0.9204(4) 0.0457(11) Uani 1 1 d . . . . . H46 H 0.587189 0.679776 0.902648 0.055 Uiso 1 1 calc R U . . . C47 C 0.6891(4) 0.6153(3) 0.9889(4) 0.0482(12) Uani 1 1 d . . . . . H47 H 0.727322 0.654575 1.020376 0.058 Uiso 1 1 calc R U . . . C48 C 0.7171(4) 0.5456(2) 1.0115(4) 0.0437(13) Uani 1 1 d . . . . . H48 H 0.775857 0.538056 1.057257 0.052 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 0.1561(3) 0.0213(3) 0.0330(3) 0.0025(3) 0.0138(3) -0.0082(3) O1 0.1561(3) 0.0213(3) 0.0330(3) 0.0025(3) 0.0138(3) -0.0082(3) N1 0.047(2) 0.0346(11) 0.0253(11) -0.0014(9) -0.0046(13) 0.0011(12) N2 0.043(2) 0.0295(10) 0.0260(11) -0.0021(9) -0.0018(13) 0.0013(12) C1 0.0302(14) 0.0363(11) 0.0202(18) -0.0041(12) 0.0093(12) 0.0016(10) C2 0.0351(16) 0.0404(13) 0.041(2) 0.0050(16) -0.0021(14) -0.0054(14) C3 0.042(2) 0.0441(12) 0.059(3) -0.0032(14) 0.009(2) -0.0109(12) C4 0.0554(17) 0.0367(17) 0.062(3) -0.0044(16) 0.0165(15) -0.0082(13) C5 0.0498(17) 0.0410(14) 0.047(2) 0.0049(17) 0.0227(14) 0.0007(14) C6 0.0297(18) 0.0429(12) 0.038(3) 0.0066(14) 0.0079(17) 0.0026(11) C7 0.0221(15) 0.0309(15) 0.0238(10) 0.0026(10) -0.0010(10) 0.0075(11) C8 0.0279(16) 0.0355(16) 0.0359(13) 0.0031(14) -0.0016(14) 0.0022(11) C9 0.031(2) 0.037(2) 0.0399(11) -0.0021(11) -0.0056(11) 0.0025(16) C10 0.0561(18) 0.0331(16) 0.0307(15) -0.0104(13) 0.0037(12) 0.0080(12) C11 0.041(2) 0.043(2) 0.0312(11) 0.0005(11) 0.0077(10) -0.0074(16) C12 0.0530(18) 0.0326(17) 0.0280(13) 0.0020(14) 0.0065(15) 0.0093(12) C13 0.0300(18) 0.0388(12) 0.0265(10) 0.0011(9) 0.0007(10) 0.0049(11) C14 0.0187(18) 0.0338(16) 0.0290(10) 0.0017(10) 0.0010(10) 0.0062(15) C15 0.034(2) 0.0345(13) 0.0220(16) -0.0008(10) -0.0032(14) 0.0024(12) C16 0.0302(19) 0.0305(12) 0.0270(10) -0.0031(9) -0.0010(11) -0.0027(12) C17 0.041(2) 0.0399(17) 0.0262(11) -0.0034(11) -0.0008(11) 0.0065(17) C18 0.034(2) 0.0443(13) 0.0267(17) 0.0003(10) 0.0020(14) 0.0090(12) C19 0.023(2) 0.0292(10) 0.0291(11) -0.0031(9) 0.0009(13) -0.0026(13) C20 0.029(2) 0.0225(14) 0.0291(11) -0.0021(10) 0.0002(14) -0.0098(15) C21 0.031(2) 0.0263(11) 0.0274(11) 0.0002(9) 0.0091(13) -0.0047(13) C22 0.044(3) 0.0253(12) 0.0332(12) 0.0013(11) 0.0037(15) -0.0044(15) C23 0.041(2) 0.0274(15) 0.0361(12) -0.0025(10) 0.0032(15) -0.0111(17) C24 0.038(2) 0.0307(10) 0.0271(17) -0.0052(9) -0.0003(18) -0.0073(14) C25 0.035(2) 0.0227(11) 0.0271(11) 0.0058(9) 0.0090(13) -0.0009(14) C26 0.036(2) 0.0231(14) 0.0255(10) 0.0055(10) 0.0111(14) -0.0070(16) C27 0.032(2) 0.0270(11) 0.0249(10) 0.0030(9) 0.0126(13) 0.0011(14) C28 0.052(3) 0.0281(11) 0.0279(17) 0.0061(10) 0.009(2) 0.0032(15) C29 0.064(3) 0.0244(15) 0.0325(11) 0.0064(11) 0.0156(16) 0.0008(19) C30 0.046(2) 0.0201(12) 0.0305(11) 0.0031(11) 0.0201(14) 0.0018(15) C31 0.0267(17) 0.0269(11) 0.0189(10) 0.0062(9) -0.0021(10) 0.0066(11) C32 0.043(2) 0.0300(16) 0.0209(10) 0.0052(10) 0.0041(11) -0.0054(17) C33 0.049(2) 0.0324(12) 0.0209(16) 0.0026(10) 0.0028(16) 0.0002(12) C34 0.0316(18) 0.0258(11) 0.0229(10) 0.0019(9) -0.0033(11) 0.0073(11) C35 0.056(2) 0.0211(15) 0.0287(10) 0.0058(10) 0.0086(11) 0.0067(18) C36 0.046(2) 0.0261(11) 0.0280(16) 0.0028(10) 0.0177(15) 0.0065(11) C37 0.0367(16) 0.0372(16) 0.0258(10) 0.0015(11) 0.0042(11) -0.0007(11) C38 0.038(2) 0.033(2) 0.0362(10) -0.0037(11) 0.0126(11) -0.0084(15) C39 0.0486(19) 0.0569(19) 0.0347(13) -0.0002(16) 0.0157(15) -0.0054(12) C40 0.0392(17) 0.0518(18) 0.0251(14) -0.0047(12) 0.0029(12) -0.0132(11) C41 0.050(2) 0.045(2) 0.0248(11) 0.0044(11) 0.0034(12) 0.0030(16) C42 0.0404(17) 0.0414(18) 0.0241(13) 0.0048(14) 0.0076(14) 0.0029(12) C43 0.0365(15) 0.0301(10) 0.032(2) -0.0017(12) 0.0002(13) 0.0014(11) C44 0.0364(16) 0.0368(13) 0.035(2) -0.0011(15) 0.0003(14) 0.0045(14) C45 0.051(2) 0.0436(12) 0.044(3) 0.0072(15) 0.011(2) 0.0155(12) C46 0.0603(17) 0.0394(16) 0.043(2) 0.0053(17) 0.0236(14) 0.0131(13) C47 0.0686(19) 0.0306(13) 0.044(2) -0.0055(16) 0.0107(15) -0.0029(14) C48 0.054(2) 0.0339(11) 0.033(3) -0.0034(14) -0.008(2) -0.0041(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 O1 S1 C22 122.3(3) . . ? O1 S1 C30 117.2(3) . . ? C30 S1 C22 89.70(18) . . ? C1 N1 C7 121.0(4) . . ? C13 N1 C1 118.6(3) . . ? C13 N1 C7 119.8(4) . . ? C34 N2 C37 118.8(4) . . ? C43 N2 C34 120.5(3) . . ? C43 N2 C37 119.6(4) . . ? C2 C1 N1 121.3(4) . . ? C6 C1 N1 117.0(4) . . ? C6 C1 C2 121.7(4) . . ? C1 C2 H2 120.8 . . ? C3 C2 C1 118.3(4) . . ? C3 C2 H2 120.8 . . ? C2 C3 H3 118.9 . . ? C4 C3 C2 122.2(5) . . ? C4 C3 H3 118.9 . . ? C3 C4 H4 119.5 . . ? C3 C4 C5 121.0(5) . . ? C5 C4 H4 119.5 . . ? C4 C5 H5 120.2 . . ? C4 C5 C6 119.6(4) . . ? C6 C5 H5 120.2 . . ? C1 C6 C5 117.1(4) . . ? C1 C6 H6 121.5 . . ? C5 C6 H6 121.5 . . ? C8 C7 N1 118.8(4) . . ? C11 C7 N1 120.5(4) . . ? C11 C7 C8 120.7(4) . . ? C7 C8 H8 120.2 . . ? C9 C8 C7 119.6(5) . . ? C9 C8 H8 120.2 . . ? C8 C9 H9 120.2 . . ? C8 C9 C10 119.6(4) . . ? C10 C9 H9 120.2 . . ? C9 C10 H10 120.3 . . ? C12 C10 C9 119.4(4) . . ? C12 C10 H10 120.3 . . ? C7 C11 H11 120.8 . . ? C12 C11 C7 118.3(4) . . ? C12 C11 H11 120.8 . . ? C10 C12 H12 118.8 . . ? C11 C12 C10 122.4(5) . . ? C11 C12 H12 118.8 . . ? C14 C13 N1 120.4(4) . . ? C18 C13 N1 119.2(4) . . ? C18 C13 C14 120.5(4) . . ? C13 C14 H14 120.5 . . ? C13 C14 C15 119.1(4) . . ? C15 C14 H14 120.5 . . ? C14 C15 H15 119.8 . . ? C14 C15 C16 120.4(4) . . ? C16 C15 H15 119.8 . . ? C15 C16 C19 119.8(4) . . ? C17 C16 C15 117.7(4) . . ? C17 C16 C19 122.3(4) . . ? C16 C17 H17 119.3 . . ? C18 C17 C16 121.4(4) . . ? C18 C17 H17 119.3 . . ? C13 C18 H18 119.5 . . ? C17 C18 C13 120.9(5) . . ? C17 C18 H18 119.5 . . ? C20 C19 C16 121.9(4) . . ? C24 C19 C16 119.8(4) . . ? C24 C19 C20 118.1(4) . . ? C19 C20 H20 119.7 . . ? C19 C20 C21 120.6(4) . . ? C21 C20 H20 119.7 . . ? C20 C21 C25 129.2(4) . . ? C22 C21 C20 116.9(4) . . ? C22 C21 C25 113.9(4) . . ? C21 C22 S1 112.0(3) . . ? C21 C22 C23 124.1(4) . . ? C23 C22 S1 123.9(3) . . ? C22 C23 H23 121.7 . . ? C22 C23 C24 116.5(4) . . ? C24 C23 H23 121.7 . . ? C19 C24 C23 123.4(4) . . ? C19 C24 H24 118.3 . . ? C23 C24 H24 118.3 . . ? C26 C25 C21 129.0(4) . . ? C26 C25 C30 120.9(4) . . ? C30 C25 C21 110.0(4) . . ? C25 C26 H26 120.2 . . ? C25 C26 C27 119.6(4) . . ? C27 C26 H26 120.2 . . ? C26 C27 C28 119.5(4) . . ? C26 C27 C31 121.9(4) . . ? C28 C27 C31 118.6(4) . . ? C27 C28 H28 120.1 . . ? C29 C28 C27 119.9(4) . . ? C29 C28 H28 120.1 . . ? C28 C29 H29 120.0 . . ? C30 C29 C28 120.1(4) . . ? C30 C29 H29 120.0 . . ? C25 C30 S1 114.4(3) . . ? C29 C30 S1 125.6(3) . . ? C29 C30 C25 120.0(4) . . ? C32 C31 C27 117.2(4) . . ? C36 C31 C27 124.2(4) . . ? C36 C31 C32 118.6(4) . . ? C31 C32 H32 120.2 . . ? C33 C32 C31 119.5(4) . . ? C33 C32 H32 120.2 . . ? C32 C33 H33 119.6 . . ? C32 C33 C34 120.7(4) . . ? C34 C33 H33 119.6 . . ? C33 C34 N2 122.0(4) . . ? C35 C34 N2 120.0(4) . . ? C35 C34 C33 117.9(4) . . ? C34 C35 H35 119.3 . . ? C36 C35 C34 121.4(4) . . ? C36 C35 H35 119.3 . . ? C31 C36 C35 121.6(5) . . ? C31 C36 H36 119.2 . . ? C35 C36 H36 119.2 . . ? C38 C37 N2 122.0(4) . . ? C42 C37 N2 120.3(4) . . ? C42 C37 C38 117.8(4) . . ? C37 C38 H38 119.1 . . ? C37 C38 C39 121.8(4) . . ? C39 C38 H38 119.1 . . ? C38 C39 H39 120.6 . . ? C40 C39 C38 118.7(5) . . ? C40 C39 H39 120.7 . . ? C39 C40 H40 119.7 . . ? C41 C40 C39 120.6(4) . . ? C41 C40 H40 119.7 . . ? C40 C41 H41 119.7 . . ? C40 C41 C42 120.6(5) . . ? C42 C41 H41 119.7 . . ? C37 C42 C41 120.5(5) . . ? C37 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C44 C43 N2 120.5(4) . . ? C44 C43 C48 116.0(4) . . ? C48 C43 N2 123.4(4) . . ? C43 C44 H44 119.4 . . ? C43 C44 C45 121.2(4) . . ? C45 C44 H44 119.4 . . ? C44 C45 H45 120.4 . . ? C44 C45 C46 119.1(4) . . ? C46 C45 H45 120.4 . . ? C45 C46 H46 120.9 . . ? C47 C46 C45 118.2(5) . . ? C47 C46 H46 120.9 . . ? C46 C47 H47 119.4 . . ? C48 C47 C46 121.2(5) . . ? C48 C47 H47 119.4 . . ? C43 C48 H48 118.0 . . ? C47 C48 C43 124.0(5) . . ? C47 C48 H48 118.0 . . ? 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 S1 O1 1.317(4) . ? S1 C22 1.829(5) . ? S1 C30 1.736(5) . ? N1 C1 1.433(6) . ? N1 C7 1.438(5) . ? N1 C13 1.429(6) . ? N2 C34 1.404(5) . ? N2 C37 1.415(6) . ? N2 C43 1.400(6) . ? C1 C2 1.390(6) . ? C1 C6 1.384(6) . ? C2 H2 0.9300 . ? C2 C3 1.365(7) . ? C3 H3 0.9300 . ? C3 C4 1.329(7) . ? C4 H4 0.9300 . ? C4 C5 1.372(6) . ? C5 H5 0.9300 . ? C5 C6 1.428(7) . ? C6 H6 0.9300 . ? C7 C8 1.398(6) . ? C7 C11 1.385(7) . ? C8 H8 0.9300 . ? C8 C9 1.372(6) . ? C9 H9 0.9300 . ? C9 C10 1.396(7) . ? C10 H10 0.9300 . ? C10 C12 1.367(7) . ? C11 H11 0.9300 . ? C11 C12 1.362(6) . ? C12 H12 0.9300 . ? C13 C14 1.385(7) . ? C13 C18 1.379(6) . ? C14 H14 0.9300 . ? C14 C15 1.412(6) . ? C15 H15 0.9300 . ? C15 C16 1.429(6) . ? C16 C17 1.388(7) . ? C16 C19 1.480(6) . ? C17 H17 0.9300 . ? C17 C18 1.374(6) . ? C18 H18 0.9300 . ? C19 C20 1.386(6) . ? C19 C24 1.363(6) . ? C20 H20 0.9300 . ? C20 C21 1.406(6) . ? C21 C22 1.359(6) . ? C21 C25 1.475(5) . ? C22 C23 1.371(6) . ? C23 H23 0.9300 . ? C23 C24 1.362(6) . ? C24 H24 0.9300 . ? C25 C26 1.360(6) . ? C25 C30 1.428(6) . ? C26 H26 0.9300 . ? C26 C27 1.406(6) . ? C27 C28 1.429(6) . ? C27 C31 1.499(6) . ? C28 H28 0.9300 . ? C28 C29 1.390(6) . ? C29 H29 0.9300 . ? C29 C30 1.370(6) . ? C31 C32 1.413(6) . ? C31 C36 1.359(6) . ? C32 H32 0.9300 . ? C32 C33 1.393(6) . ? C33 H33 0.9300 . ? C33 C34 1.393(6) . ? C34 C35 1.385(7) . ? C35 H35 0.9300 . ? C35 C36 1.367(6) . ? C36 H36 0.9300 . ? C37 C38 1.386(7) . ? C37 C42 1.380(6) . ? C38 H38 0.9300 . ? C38 C39 1.408(7) . ? C39 H39 0.9300 . ? C39 C40 1.377(7) . ? C40 H40 0.9300 . ? C40 C41 1.353(7) . ? C41 H41 0.9300 . ? C41 C42 1.409(6) . ? C42 H42 0.9300 . ? C43 C44 1.383(6) . ? C43 C48 1.384(6) . ? C44 H44 0.9300 . ? C44 C45 1.404(7) . ? C45 H45 0.9300 . ? C45 C46 1.406(7) . ? C46 H46 0.9300 . ? C46 C47 1.364(7) . ? C47 H47 0.9300 . ? C47 C48 1.323(7) . ? C48 H48 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 S1 C22 C23 C24 -176.3(4) . . . . ? O1 S1 C22 C21 124.1(4) . . . . ? O1 S1 C22 C23 -55.7(6) . . . . ? O1 S1 C30 C25 -129.5(4) . . . . ? O1 S1 C30 C29 47.5(6) . . . . ? N1 C1 C2 C3 -179.7(5) . . . . ? N1 C1 C6 C5 -178.3(4) . . . . ? N1 C7 C8 C9 -179.0(4) . . . . ? N1 C7 C11 C12 179.7(4) . . . . ? N1 C13 C14 C15 -179.6(4) . . . . ? N1 C13 C18 C17 -178.3(4) . . . . ? N2 C34 C35 C36 179.1(4) . . . . ? N2 C37 C38 C39 179.4(4) . . . . ? N2 C37 C42 C41 -178.0(4) . . . . ? N2 C43 C44 C45 179.6(5) . . . . ? N2 C43 C48 C47 179.9(5) . . . . ? C1 N1 C7 C8 -149.2(4) . . . . ? C1 N1 C7 C11 31.4(6) . . . . ? C1 N1 C13 C14 52.8(6) . . . . ? C1 N1 C13 C18 -128.2(5) . . . . ? C1 C2 C3 C4 -3.9(9) . . . . ? C2 C1 C6 C5 1.0(7) . . . . ? C2 C3 C4 C5 4.6(9) . . . . ? C3 C4 C5 C6 -2.4(9) . . . . ? C4 C5 C6 C1 -0.4(8) . . . . ? C6 C1 C2 C3 1.0(8) . . . . ? C7 N1 C1 C2 -137.8(5) . . . . ? C7 N1 C1 C6 41.5(6) . . . . ? C7 N1 C13 C14 -136.6(4) . . . . ? C7 N1 C13 C18 42.4(6) . . . . ? C7 C8 C9 C10 -0.6(7) . . . . ? C7 C11 C12 C10 -0.7(7) . . . . ? C8 C7 C11 C12 0.3(7) . . . . ? C8 C9 C10 C12 0.2(7) . . . . ? C9 C10 C12 C11 0.4(8) . . . . ? C11 C7 C8 C9 0.3(7) . . . . ? C13 N1 C1 C2 32.7(7) . . . . ? C13 N1 C1 C6 -148.0(5) . . . . ? C13 N1 C7 C8 40.5(6) . . . . ? C13 N1 C7 C11 -138.9(5) . . . . ? C13 C14 C15 C16 -1.6(6) . . . . ? C14 C13 C18 C17 0.6(6) . . . . ? C14 C15 C16 C17 -0.3(6) . . . . ? C14 C15 C16 C19 -175.8(4) . . . . ? C15 C16 C17 C18 2.4(6) . . . . ? C15 C16 C19 C20 -41.4(6) . . . . ? C15 C16 C19 C24 144.3(4) . . . . ? C16 C17 C18 C13 -2.7(7) . . . . ? C16 C19 C20 C21 -171.5(4) . . . . ? C16 C19 C24 C23 178.1(4) . . . . ? C17 C16 C19 C20 143.3(5) . . . . ? C17 C16 C19 C24 -31.0(6) . . . . ? C18 C13 C14 C15 1.5(6) . . . . ? C19 C16 C17 C18 177.8(4) . . . . ? C19 C20 C21 C22 -5.5(7) . . . . ? C19 C20 C21 C25 177.3(4) . . . . ? C20 C19 C24 C23 3.5(7) . . . . ? C20 C21 C22 S1 -177.7(4) . . . . ? C20 C21 C22 C23 2.0(7) . . . . ? C20 C21 C25 C26 -1.5(7) . . . . ? C20 C21 C25 C30 175.4(5) . . . . ? C21 C22 C23 C24 3.9(8) . . . . ? C21 C25 C26 C27 174.3(4) . . . . ? C21 C25 C30 S1 3.2(5) . . . . ? C21 C25 C30 C29 -173.9(4) . . . . ? C22 S1 C30 C25 -2.8(4) . . . . ? C22 S1 C30 C29 174.2(4) . . . . ? C22 C21 C25 C26 -178.7(5) . . . . ? C22 C21 C25 C30 -1.9(5) . . . . ? C22 C23 C24 C19 -6.9(7) . . . . ? C24 C19 C20 C21 2.9(7) . . . . ? C25 C21 C22 S1 -0.1(5) . . . . ? C25 C21 C22 C23 179.6(4) . . . . ? C25 C26 C27 C28 1.4(7) . . . . ? C25 C26 C27 C31 179.1(4) . . . . ? C26 C25 C30 S1 -179.7(4) . . . . ? C26 C25 C30 C29 3.2(7) . . . . ? C26 C27 C28 C29 -1.5(7) . . . . ? C26 C27 C31 C32 142.5(4) . . . . ? C26 C27 C31 C36 -33.4(6) . . . . ? C27 C28 C29 C30 2.5(8) . . . . ? C27 C31 C32 C33 178.4(4) . . . . ? C27 C31 C36 C35 -179.4(4) . . . . ? C28 C27 C31 C32 -39.8(6) . . . . ? C28 C27 C31 C36 144.4(5) . . . . ? C28 C29 C30 S1 179.9(4) . . . . ? C28 C29 C30 C25 -3.3(7) . . . . ? C30 S1 C22 C21 1.6(4) . . . . ? C30 S1 C22 C23 -178.1(4) . . . . ? C30 C25 C26 C27 -2.2(7) . . . . ? C31 C27 C28 C29 -179.3(4) . . . . ? C31 C32 C33 C34 3.6(6) . . . . ? C32 C31 C36 C35 4.8(6) . . . . ? C32 C33 C34 N2 -180.0(4) . . . . ? C32 C33 C34 C35 -0.7(6) . . . . ? C33 C34 C35 C36 -0.2(6) . . . . ? C34 N2 C37 C38 -137.6(5) . . . . ? C34 N2 C37 C42 43.6(6) . . . . ? C34 N2 C43 C44 28.4(7) . . . . ? C34 N2 C43 C48 -150.2(5) . . . . ? C34 C35 C36 C31 -2.0(7) . . . . ? C36 C31 C32 C33 -5.6(6) . . . . ? C37 N2 C34 C33 40.5(6) . . . . ? C37 N2 C34 C35 -138.7(4) . . . . ? C37 N2 C43 C44 -139.3(5) . . . . ? C37 N2 C43 C48 42.0(7) . . . . ? C37 C38 C39 C40 0.7(7) . . . . ? C38 C37 C42 C41 3.1(7) . . . . ? C38 C39 C40 C41 -1.2(7) . . . . ? C39 C40 C41 C42 2.7(8) . . . . ? C40 C41 C42 C37 -3.7(7) . . . . ? C42 C37 C38 C39 -1.7(7) . . . . ? C43 N2 C34 C33 -127.3(5) . . . . ? C43 N2 C34 C35 53.5(6) . . . . ? C43 N2 C37 C38 30.3(7) . . . . ? C43 N2 C37 C42 -148.5(5) . . . . ? C43 C44 C45 C46 2.8(8) . . . . ? C44 C43 C48 C47 1.2(9) . . . . ? C44 C45 C46 C47 -3.3(8) . . . . ? C45 C46 C47 C48 2.9(9) . . . . ? C46 C47 C48 C43 -1.9(9) . . . . ? C48 C43 C44 C45 -1.7(8) . . . . ?