#------------------------------------------------------------------------------ #$Date: 2020-10-06 14:41:55 +0300 (Tue, 06 Oct 2020) $ #$Revision: 258101 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240543.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_7240543 loop_ _publ_author_name 'Li, Shengling' 'Cao, Duanlin' 'Ma, Wenbing' 'Hu, Zhiyong' 'Meng, Xianjiao' 'Li, Zhichun' 'Yuan, Changchun' 'Zhou, Tao' 'Han, Xinghua' _publ_section_title ; A simple fluorescent probe for detection of Ag+ and Cd2+ and its Cd2+ complex for sequential recognition of S2− ; _journal_issue 31 _journal_name_full 'RSC Advances' _journal_page_first 18434 _journal_page_last 18439 _journal_paper_doi 10.1039/D0RA01768J _journal_volume 10 _journal_year 2020 _chemical_formula_moiety '1(C27 H19 N3 O2 S)' _chemical_formula_sum 'C27 H19 N3 O2 S' _chemical_formula_weight 449.51 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2019-12-23 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-01-05 deposited with the CCDC. 2020-05-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.866(7) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.767(3) _cell_length_b 4.8042(8) _cell_length_c 42.042(7) _cell_measurement_reflns_used 2336 _cell_measurement_temperature 170 _cell_measurement_theta_max 25.977 _cell_measurement_theta_min 2.374 _cell_volume 4268.3(12) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 170.0 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1074 _diffrn_reflns_av_unetI/netI 0.1031 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_limit_l_min -49 _diffrn_reflns_number 26795 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.373 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.183 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6047 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1192 before and 0.0615 after correction. The Ratio of minimum to maximum transmission is 0.8112. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.399 _exptl_crystal_description prism _exptl_crystal_F_000 1872 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.108 _refine_diff_density_min -0.261 _refine_diff_density_rms 0.070 _refine_ls_extinction_coef 0.0026(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 795 _refine_ls_number_reflns 7500 _refine_ls_number_restraints 306 _refine_ls_restrained_S_all 0.994 _refine_ls_R_factor_all 0.1748 _refine_ls_R_factor_gt 0.0808 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+4.1898P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1869 _refine_ls_wR_factor_ref 0.2420 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3623 _reflns_number_total 7500 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra01768j2.cif _cod_data_source_block 220191252zbdx2_0m _cod_depositor_comments 'Adding full bibliography for 7240543.cif.' _cod_original_cell_volume 4268.4(12) _cod_database_code 7240543 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.996 _shelx_estimated_absorpt_t_min 0.985 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid body (RIGU) restrains S1, S1A, N2, N2A, N5, N6, C12, C13, C13A, C14, C14A, C15, C15A, C16, C16A, C17, C17A, C18, C18A, C19, C19A, C20, C20A, C21, C21A, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3. Others Sof(S1A)=Sof(N2A)=Sof(N5)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)= Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)= Sof(C20A)=Sof(C21A)=Sof(C31)=Sof(H31)=Sof(C22)=Sof(C24)=Sof(C26)=Sof(H26)= Sof(C28)=Sof(H28)=Sof(C30)=Sof(H30)=1-FVAR(1) Sof(S1)=Sof(N2)=Sof(N6)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)= Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)= Sof(C23)=Sof(C25)=Sof(C27)=Sof(H27)=Sof(C29)=Sof(H29)=Sof(C32)=Sof(H32)= Sof(C33)=Sof(H33)=FVAR(1) Sof(S2A)=Sof(N7A)=Sof(C58)=Sof(H58)=Sof(C60)=Sof(H60)=Sof(H61A)=Sof(C62A)= Sof(H62A)=1-FVAR(2) Sof(S2)=Sof(N7)=Sof(C57)=Sof(H57)=Sof(C59)=Sof(H59)=Sof(H61)=Sof(C62)= Sof(H62)=FVAR(2) 4.a Secondary CH2 refined with riding coordinates: C11(H11A,H11B), C44(H44A,H44B) 4.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C13(H13), C13A(H13A), C14(H14), C14A(H14A), C15(H15), C15A(H15A), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C27(H27), C29(H29), C31(H31), C26(H26), C28(H28), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C61(H61A), C62(H62), C62A(H62A) 4.c Fitted hexagon refined as free rotating group: C31(C22,C24,C26,C28,C30) 4.d Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C34(H34A,H34B,H34C) ; _shelx_res_file ; TITL 220191252zbdx2_0m_a.res in P2(1)/c 220191252zbdx2_0m.res created by SHELXL-2018/3 at 23:02:27 on 23-Dec-2019 REM Old TITL 220191252ZBDX2_0m in P2/c #13 REM SHELXT solution in P2(1)/c REM R1 0.326, Rweak 0.021, Alpha 0.102, Orientation as input REM Formula found by SHELXT: C53 O8 N3 S CELL 0.71073 21.7672 4.8042 42.0419 90 103.866 90 ZERR 8 0.0033 0.0008 0.0066 0 0.007 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O S UNIT 216 152 24 16 8 RIGU S1 S1A N2 > N6 C12 > C21A C22 C23 C24 C25 C26 C27 C28 C29 C30 C31 C32 C33 L.S. 4 PLAN 20 SIZE 0.08 0.05 0.02 TEMP -103.15 BOND $H list 4 fmap 2 acta conf OMIT -3 50 OMIT -2 0 14 OMIT -4 0 20 OMIT -5 0 22 OMIT 7 5 2 OMIT -4 1 21 OMIT 0 2 12 OMIT -4 1 23 OMIT -3 0 10 OMIT 19 3 4 OMIT 2 1 3 OMIT -2 0 12 OMIT 10 1 7 OMIT 1 0 18 OMIT -21 1 1 OMIT -8 1 19 OMIT -7 0 40 OMIT -1 1 1 REM REM REM WGHT 0.103800 4.189800 EXTI 0.002551 FVAR 0.07125 0.53268 0.48842 PART 1 S1 5 0.717436 0.379015 0.389716 21.00000 0.05299 0.04377 = 0.05484 -0.00540 0.02012 -0.00533 PART 0 PART 2 S1A 5 0.694529 0.419854 0.380121 -21.00000 0.07516 0.05959 = 0.05252 -0.00002 0.02987 0.01116 PART 0 O3 4 0.726592 0.113036 0.286789 11.00000 0.05057 0.04171 = 0.05741 -0.00459 0.02268 0.00988 O4 4 0.925488 -0.798533 0.284196 11.00000 0.04707 0.03654 = 0.04766 0.00517 0.01198 0.01148 N1 3 0.845272 -0.410333 0.296875 11.00000 0.03654 0.02790 = 0.04445 -0.00002 0.01501 -0.00421 PART 1 N2 3 0.671869 0.446673 0.319734 21.00000 0.02442 0.02031 = 0.04989 0.00127 0.00653 -0.00057 PART 0 PART 2 N2A 3 0.657404 0.488611 0.310458 -21.00000 0.01768 0.02878 = 0.04419 0.01146 0.00158 0.00540 N5 3 0.614774 0.830498 0.376062 -21.00000 0.04436 0.03901 = 0.06662 -0.01330 0.03360 -0.00463 PART 0 PART 1 N6 3 0.630924 0.748515 0.390716 21.00000 0.04588 0.04086 = 0.05342 -0.00449 0.02551 -0.00674 PART 0 C1 1 0.967718 -1.010191 0.277847 11.00000 0.05716 0.05017 = 0.06028 0.00804 0.02200 0.02216 AFIX 137 H1A 2 0.962491 -1.029861 0.254146 11.00000 -1.50000 H1B 2 0.957948 -1.187649 0.287028 11.00000 -1.50000 H1C 2 1.011493 -0.957309 0.288038 11.00000 -1.50000 AFIX 0 C2 1 0.926128 -0.756802 0.316320 11.00000 0.04431 0.03570 = 0.04239 0.00233 0.01096 -0.01143 C3 1 0.965182 -0.895621 0.341778 11.00000 0.03881 0.03554 = 0.06186 0.00977 0.00904 -0.00709 AFIX 43 H3 2 0.993587 -1.031966 0.337303 11.00000 -1.20000 AFIX 0 C4 1 0.963863 -0.839257 0.374494 11.00000 0.05198 0.04923 = 0.05214 0.00866 0.00173 -0.01387 AFIX 43 H4 2 0.991251 -0.937961 0.391816 11.00000 -1.20000 AFIX 0 C5 1 0.923426 -0.643437 0.381488 11.00000 0.05606 0.04975 = 0.04285 0.00282 0.00470 -0.01568 AFIX 43 H5 2 0.922737 -0.606013 0.403588 11.00000 -1.20000 AFIX 0 C6 1 0.882737 -0.497252 0.355731 11.00000 0.05599 0.03475 = 0.03519 -0.00500 0.01194 -0.01764 C7 1 0.883279 -0.548568 0.322937 11.00000 0.03743 0.02370 = 0.04502 0.00120 0.01056 -0.01117 C8 1 0.840123 -0.292567 0.361420 11.00000 0.05316 0.05173 = 0.04061 -0.00873 0.01503 -0.01725 AFIX 43 H8 2 0.837809 -0.250815 0.383189 11.00000 -1.20000 AFIX 0 C9 1 0.802305 -0.154773 0.335753 11.00000 0.04275 0.04020 = 0.05049 -0.01209 0.01650 -0.00971 AFIX 43 H9 2 0.773279 -0.017836 0.339421 11.00000 -1.20000 AFIX 0 C10 1 0.806819 -0.217783 0.303907 11.00000 0.03527 0.02702 = 0.04396 -0.00071 0.01421 -0.00892 C11 1 0.768332 -0.065164 0.274740 11.00000 0.03950 0.03118 = 0.04785 -0.00869 0.01762 0.00087 AFIX 23 H11A 2 0.796172 0.045412 0.264087 11.00000 -1.20000 H11B 2 0.743961 -0.198057 0.258532 11.00000 -1.20000 AFIX 0 C12 1 0.684843 0.279964 0.265803 11.00000 0.03818 0.02552 = 0.06551 0.00176 0.01498 -0.00092 PART 1 C13 1 0.671758 0.294202 0.231081 21.00000 0.05468 0.04424 = 0.06138 0.00215 0.01725 0.00016 AFIX 43 H13 2 0.694069 0.184949 0.218718 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C13A 1 0.676075 0.266702 0.234098 -21.00000 0.03172 0.01065 = 0.06374 -0.00170 0.00974 -0.01002 AFIX 43 H13A 2 0.700351 0.132959 0.225791 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C14 1 0.627622 0.465089 0.217445 21.00000 0.05065 0.04310 = 0.05262 0.00296 0.00905 -0.00633 AFIX 43 H14 2 0.615488 0.468667 0.194185 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C14A 1 0.630406 0.445855 0.208887 -21.00000 0.03741 0.03579 = 0.06493 0.00682 0.00765 -0.00473 AFIX 43 H14A 2 0.628107 0.432410 0.186087 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C15 1 0.597636 0.637803 0.233628 21.00000 0.04359 0.03616 = 0.04676 0.01211 -0.00297 0.00138 AFIX 43 H15 2 0.567264 0.763641 0.221449 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C15A 1 0.591939 0.632028 0.221461 -21.00000 0.03772 0.04576 = 0.04723 0.00912 0.00180 0.00008 AFIX 43 H15A 2 0.561287 0.744516 0.207266 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C16 1 0.609551 0.639837 0.268317 21.00000 0.02533 0.03352 = 0.04580 0.00427 -0.00634 -0.00175 PART 0 PART 2 C16A 1 0.600388 0.645786 0.255593 -21.00000 0.02247 0.02332 = 0.04756 0.00353 -0.00314 -0.00261 PART 0 PART 1 C17 1 0.657845 0.461503 0.286656 21.00000 0.01699 0.02766 = 0.04824 0.00280 0.00016 -0.00193 PART 0 PART 2 C17A 1 0.645258 0.475107 0.277421 -21.00000 0.01577 0.02908 = 0.04546 0.00234 -0.00148 -0.00520 PART 0 PART 1 C18 1 0.577086 0.827110 0.285566 21.00000 0.03287 0.03261 = 0.05567 0.01081 0.00235 0.00551 AFIX 43 H18 2 0.545580 0.951344 0.274025 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C18A 1 0.568574 0.834796 0.270968 -21.00000 0.03982 0.03994 = 0.05737 0.00575 0.00694 0.01023 AFIX 43 H18A 2 0.538567 0.958656 0.258148 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C19 1 0.592955 0.820246 0.318779 21.00000 0.02482 0.02389 = 0.05556 0.00191 0.00362 0.00533 AFIX 43 H19 2 0.572696 0.940561 0.331026 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C19A 1 0.580011 0.843473 0.303917 -21.00000 0.02275 0.03148 = 0.05613 0.00394 0.00445 0.00671 AFIX 43 H19A 2 0.557047 0.969680 0.314082 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C20 1 0.641202 0.627065 0.335342 21.00000 0.02021 0.01676 = 0.04645 -0.00398 0.00110 -0.00198 PART 0 PART 2 C20A 1 0.624685 0.671138 0.323033 -21.00000 0.01493 0.03183 = 0.05136 0.00150 0.00336 0.00030 PART 0 PART 1 C21 1 0.657470 0.607770 0.370816 21.00000 0.03576 0.02885 = 0.05154 -0.00677 0.00373 0.00465 PART 0 PART 2 C21A 1 0.642122 0.669632 0.359152 -21.00000 0.00963 0.02863 = 0.05029 -0.00042 0.00710 -0.00317 PART 0 PART 1 C23 1 0.705378 0.474214 0.426718 21.00000 0.05235 0.03825 = 0.04706 -0.00758 0.01650 -0.01565 C25 1 0.656946 0.669138 0.422666 21.00000 0.05253 0.03728 = 0.05260 -0.00988 0.02489 -0.01718 C27 1 0.638862 0.774621 0.451310 21.00000 0.05834 0.06591 = 0.05698 -0.01908 0.02655 -0.01359 AFIX 43 H27 2 0.606716 0.911654 0.449395 21.00000 -1.20000 AFIX 0 C29 1 0.669444 0.671187 0.481328 21.00000 0.05837 0.06334 = 0.05798 -0.01584 0.01521 -0.02609 AFIX 43 H29 2 0.657511 0.737950 0.500253 21.00000 -1.20000 AFIX 66 PART 0 PART 2 C31 1 0.704571 0.456361 0.447842 -21.00000 0.07703 0.06917 = 0.05980 0.01055 0.02153 0.00450 AFIX 43 H31 2 0.734293 0.308087 0.452087 -21.00000 -1.20000 AFIX 65 C22 1 0.679944 0.545462 0.415870 -21.00000 0.04543 0.07068 = 0.05858 0.00018 0.02059 0.00121 C24 1 0.636456 0.762409 0.409660 -21.00000 0.04973 0.03979 = 0.06427 -0.00203 0.03600 -0.01247 C26 1 0.617595 0.890258 0.435423 -21.00000 0.08293 0.05269 = 0.07434 -0.02117 0.05195 -0.03136 AFIX 43 H26 2 0.587873 1.038532 0.431178 -21.00000 -1.20000 AFIX 65 C28 1 0.642222 0.801161 0.467396 -21.00000 0.11126 0.06457 = 0.06998 -0.02681 0.05271 -0.03575 AFIX 43 H28 2 0.629331 0.888541 0.485003 -21.00000 -1.20000 AFIX 65 C30 1 0.685710 0.584214 0.473606 -21.00000 0.11281 0.09367 = 0.06587 -0.00398 0.04236 -0.01709 AFIX 43 H30 2 0.702542 0.523320 0.495458 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C32 1 0.716337 0.476249 0.485183 21.00000 0.06259 0.07150 = 0.04815 0.00094 0.01555 -0.02354 AFIX 43 H32 2 0.736620 0.411496 0.506459 21.00000 -1.20000 AFIX 0 C33 1 0.734213 0.373306 0.457966 21.00000 0.06216 0.06107 = 0.04777 -0.00334 0.01173 -0.02197 AFIX 43 H33 2 0.766043 0.234216 0.460506 21.00000 -1.20000 AFIX 0 S2 5 0.193016 0.018202 0.460916 31.00000 0.04620 0.04841 = 0.05234 -0.00378 0.01190 -0.01594 PART 0 PART 2 S2A 5 0.168751 0.144458 0.453487 -31.00000 0.07797 0.05171 = 0.04929 0.00017 0.01258 0.00028 PART 0 O1 4 0.251226 0.346352 0.365944 11.00000 0.04470 0.02935 = 0.05189 -0.00018 0.01626 -0.01464 O2 4 0.446796 1.257991 0.363789 11.00000 0.04409 0.04738 = 0.06456 -0.00717 0.01743 -0.02091 N3 3 0.370140 0.875742 0.377926 11.00000 0.03430 0.02345 = 0.05435 0.00285 0.00989 -0.00026 N4 3 0.174753 0.002318 0.387276 11.00000 0.03172 0.02475 = 0.04432 0.00450 0.00896 -0.00257 PART 1 N7 3 0.081483 -0.204348 0.441606 31.00000 0.02820 0.05420 = 0.05023 0.02300 -0.00074 0.00755 PART 0 PART 2 N7A 3 0.102669 -0.312110 0.446292 -31.00000 0.04242 0.06101 = 0.03656 0.03101 0.00749 0.01404 PART 0 C34 1 0.491155 1.452337 0.356225 11.00000 0.06236 0.06273 = 0.08611 -0.01441 0.03760 -0.03743 AFIX 137 H34A 2 0.483956 1.470354 0.332396 11.00000 -1.50000 H34B 2 0.534319 1.385545 0.365369 11.00000 -1.50000 H34C 2 0.485535 1.634056 0.365734 11.00000 -1.50000 AFIX 0 C35 1 0.449118 1.226541 0.396349 11.00000 0.04100 0.04074 = 0.05078 -0.00628 0.01108 -0.00530 C36 1 0.488901 1.364499 0.421391 11.00000 0.04592 0.04108 = 0.07079 -0.01311 0.01435 -0.01097 AFIX 43 H36 2 0.518351 1.494451 0.416623 11.00000 -1.20000 AFIX 0 C37 1 0.487023 1.317781 0.453884 11.00000 0.04263 0.06217 = 0.06217 -0.01961 0.00894 -0.00178 AFIX 43 H37 2 0.514567 1.419719 0.470837 11.00000 -1.20000 AFIX 0 C38 1 0.445709 1.125340 0.461913 11.00000 0.04367 0.04823 = 0.06321 -0.00931 0.00697 0.00315 AFIX 43 H38 2 0.445271 1.092613 0.484142 11.00000 -1.20000 AFIX 0 C39 1 0.404268 0.978854 0.436379 11.00000 0.04395 0.03514 = 0.04971 -0.00345 0.00752 0.00294 C40 1 0.406273 1.020293 0.403515 11.00000 0.02858 0.02871 = 0.05832 -0.00701 0.00867 -0.00146 C41 1 0.360597 0.779827 0.442096 11.00000 0.05495 0.04415 = 0.04686 0.00630 0.01579 -0.00154 AFIX 43 H41 2 0.356754 0.746940 0.463817 11.00000 -1.20000 AFIX 0 C42 1 0.323963 0.634626 0.416860 11.00000 0.05309 0.03635 = 0.04849 0.00199 0.01629 -0.00673 AFIX 43 H42 2 0.294188 0.501795 0.420663 11.00000 -1.20000 AFIX 0 C43 1 0.331005 0.684956 0.384933 11.00000 0.03251 0.02475 = 0.05408 0.00184 0.00657 0.00008 C44 1 0.295994 0.520980 0.355818 11.00000 0.03821 0.03009 = 0.04969 0.00868 0.01514 -0.00737 AFIX 23 H44A 2 0.273931 0.648707 0.338299 11.00000 -1.20000 H44B 2 0.326040 0.406325 0.347107 11.00000 -1.20000 AFIX 0 C45 1 0.215715 0.174371 0.342808 11.00000 0.03796 0.02181 = 0.04268 0.00312 0.01049 0.00052 C46 1 0.216380 0.173251 0.310485 11.00000 0.03909 0.02848 = 0.05339 0.00619 0.01585 -0.00051 AFIX 43 H46 2 0.243575 0.296875 0.302716 11.00000 -1.20000 AFIX 0 C47 1 0.176900 -0.010517 0.288463 11.00000 0.04256 0.03566 = 0.04159 0.00401 0.00890 0.00523 AFIX 43 H47 2 0.176458 -0.004233 0.265824 11.00000 -1.20000 AFIX 0 C48 1 0.139477 -0.196562 0.299378 11.00000 0.04033 0.03404 = 0.04275 -0.00308 0.00455 -0.00440 AFIX 43 H48 2 0.114607 -0.324860 0.284486 11.00000 -1.20000 AFIX 0 C49 1 0.137367 -0.200213 0.332434 11.00000 0.03046 0.02812 = 0.04014 -0.00225 0.00385 -0.00294 C50 1 0.175580 -0.011965 0.354952 11.00000 0.02941 0.02522 = 0.04169 0.00445 0.01007 0.00103 C51 1 0.098390 -0.383062 0.345421 11.00000 0.03163 0.03812 = 0.05194 -0.00123 0.00486 -0.00769 AFIX 43 H51 2 0.072670 -0.515527 0.331537 11.00000 -1.20000 AFIX 0 C52 1 0.097630 -0.369903 0.377472 11.00000 0.04254 0.03788 = 0.05039 0.00262 0.01304 -0.01325 AFIX 43 H52 2 0.071972 -0.493125 0.386371 11.00000 -1.20000 AFIX 0 C53 1 0.135697 -0.169619 0.397292 11.00000 0.03514 0.02850 = 0.04676 0.00711 0.01212 -0.00019 C54 1 0.132360 -0.136691 0.431542 11.00000 0.03655 0.03277 = 0.04567 0.00654 0.00892 0.00119 C55 1 0.143131 -0.001262 0.487499 11.00000 0.08061 0.08239 = 0.04678 -0.01604 0.02484 -0.01556 C56 1 0.098197 -0.185446 0.476579 11.00000 0.07356 0.09840 = 0.05091 0.00009 0.02466 -0.02251 PART 1 C57 1 0.048067 -0.203787 0.494773 31.00000 0.07761 0.05155 = 0.07466 0.01770 0.03942 -0.00945 AFIX 43 H57 2 0.006246 -0.267729 0.485672 31.00000 -1.20000 AFIX 0 PART 0 PART 2 C58 1 0.075685 -0.357061 0.499528 -31.00000 0.09919 0.07823 = 0.05622 0.01241 0.02819 -0.00922 AFIX 43 H58 2 0.063376 -0.545619 0.495162 -31.00000 -1.20000 AFIX 0 PART 0 PART 1 C59 1 0.071196 -0.111039 0.528451 31.00000 0.27891 0.06944 = 0.08983 0.02710 0.10971 0.01278 AFIX 43 H59 2 0.044699 -0.151080 0.542834 31.00000 -1.20000 AFIX 0 PART 0 PART 2 C60 1 0.073497 -0.224752 0.528361 -31.00000 0.08161 0.09972 = 0.04659 0.00351 0.02144 -0.04660 AFIX 43 H60 2 0.044319 -0.282844 0.540597 -31.00000 -1.20000 AFIX 0 PART 0 C61 1 0.115691 0.000142 0.539446 11.00000 0.10572 0.10641 = 0.04697 -0.00987 0.02568 -0.01386 PART 1 AFIX 43 H61 2 0.121200 0.075221 0.560850 31.00000 -1.20000 AFIX 43 PART 0 PART 2 H61A 2 0.127843 0.044245 0.562117 -31.00000 -1.20000 AFIX 0 PART 0 PART 1 C62 1 0.163435 0.034441 0.523459 31.00000 0.07356 0.04524 = 0.05548 -0.01003 0.02053 -0.01747 AFIX 43 H62 2 0.205756 0.077317 0.534544 31.00000 -1.20000 AFIX 0 PART 0 PART 2 C62A 1 0.140189 0.162389 0.516029 -31.00000 0.11430 0.09273 = 0.07773 0.00758 0.01200 0.02854 AFIX 43 H62A 2 0.152695 0.351888 0.519056 -31.00000 -1.20000 AFIX 0 HKLF 4 REM 220191252zbdx2_0m_a.res in P2(1)/c REM wR2 = 0.2420, GooF = S = 1.014, Restrained GooF = 0.994 for all data REM R1 = 0.0808 for 3623 Fo > 4sig(Fo) and 0.1748 for all 7500 data REM 795 parameters refined using 306 restraints END WGHT 0.1038 4.1967 REM Highest difference peak 1.108, deepest hole -0.261, 1-sigma level 0.070 Q1 1 0.4494 1.0671 0.4923 11.00000 0.05 1.11 Q2 1 0.9375 -0.5534 0.4182 11.00000 0.05 1.08 Q3 1 0.1676 0.1600 0.4846 11.00000 0.05 0.33 Q4 1 0.3708 0.8558 0.3522 11.00000 0.05 0.32 Q5 1 0.8426 -0.4008 0.2681 11.00000 0.05 0.31 Q6 1 0.6931 0.3841 0.3524 11.00000 0.05 0.28 Q7 1 0.1725 0.0375 0.4168 11.00000 0.05 0.26 Q8 1 0.4335 1.2238 0.3405 11.00000 0.05 0.26 Q9 1 0.2508 0.3833 0.3969 11.00000 0.05 0.25 Q10 1 0.9263 -0.7321 0.2599 11.00000 0.05 0.25 Q11 1 0.7117 0.2496 0.3210 11.00000 0.05 0.24 Q12 1 0.5578 0.8414 0.2454 11.00000 0.05 0.24 Q13 1 0.6381 0.4427 0.2528 11.00000 0.05 0.23 Q14 1 0.7429 0.0480 0.3099 11.00000 0.05 0.23 Q15 1 0.1692 -0.0138 0.3669 11.00000 0.05 0.23 Q16 1 0.9633 -0.8474 0.2317 11.00000 0.05 0.23 Q17 1 0.9680 -0.8745 0.3153 11.00000 0.05 0.22 Q18 1 0.6433 0.4612 0.1638 11.00000 0.05 0.22 Q19 1 0.4858 1.4072 0.3952 11.00000 0.05 0.22 Q20 1 0.7222 0.4207 0.3008 11.00000 0.05 0.22 ; _shelx_res_checksum 36700 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.7174(5) 0.3790(19) 0.3897(3) 0.0493(18) Uani 0.53(2) 1 d . U P A 1 S1A S 0.6945(8) 0.420(2) 0.3801(3) 0.060(2) Uani 0.47(2) 1 d . U P A 2 O3 O 0.72659(16) 0.1130(7) 0.28679(8) 0.0482(9) Uani 1 1 d . . . . . O4 O 0.92549(16) -0.7985(7) 0.28420(8) 0.0437(9) Uani 1 1 d . . . . . N1 N 0.84527(18) -0.4103(8) 0.29687(9) 0.0354(10) Uani 1 1 d . . . . . N2 N 0.6719(10) 0.447(4) 0.3197(4) 0.032(3) Uani 0.53(2) 1 d . U P A 1 N2A N 0.6574(11) 0.489(5) 0.3105(5) 0.031(4) Uani 0.47(2) 1 d . U P A 2 N5 N 0.6148(8) 0.830(3) 0.3761(5) 0.047(4) Uani 0.47(2) 1 d . U P A 2 N6 N 0.6309(7) 0.749(3) 0.3907(4) 0.044(3) Uani 0.53(2) 1 d . U P A 1 C1 C 0.9677(3) -1.0102(12) 0.27785(13) 0.0545(15) Uani 1 1 d . . . . . H1A H 0.962491 -1.029861 0.254146 0.082 Uiso 1 1 calc GR . . . . H1B H 0.957948 -1.187649 0.287028 0.082 Uiso 1 1 calc GR . . . . H1C H 1.011493 -0.957309 0.288038 0.082 Uiso 1 1 calc GR . . . . C2 C 0.9261(2) -0.7568(10) 0.31632(12) 0.0407(13) Uani 1 1 d . . . . . C3 C 0.9652(2) -0.8956(11) 0.34178(13) 0.0459(14) Uani 1 1 d . . . . . H3 H 0.993587 -1.031966 0.337303 0.055 Uiso 1 1 calc R . . . . C4 C 0.9639(3) -0.8393(12) 0.37449(13) 0.0529(15) Uani 1 1 d . . . . . H4 H 0.991251 -0.937961 0.391816 0.064 Uiso 1 1 calc R . . . . C5 C 0.9234(3) -0.6434(12) 0.38149(13) 0.0508(15) Uani 1 1 d . . . . . H5 H 0.922737 -0.606013 0.403588 0.061 Uiso 1 1 calc R . . . . C6 C 0.8827(3) -0.4973(11) 0.35573(11) 0.0418(13) Uani 1 1 d . . . . . C7 C 0.8833(2) -0.5486(9) 0.32294(12) 0.0353(12) Uani 1 1 d . . . . . C8 C 0.8401(3) -0.2926(11) 0.36142(13) 0.0479(14) Uani 1 1 d . . . . . H8 H 0.837809 -0.250815 0.383189 0.057 Uiso 1 1 calc R . . . . C9 C 0.8023(2) -0.1548(11) 0.33575(12) 0.0436(13) Uani 1 1 d . . . . . H9 H 0.773279 -0.017836 0.339421 0.052 Uiso 1 1 calc R . . . . C10 C 0.8068(2) -0.2178(10) 0.30391(11) 0.0346(12) Uani 1 1 d . . . . . C11 C 0.7683(2) -0.0652(10) 0.27474(12) 0.0383(12) Uani 1 1 d . . . . . H11A H 0.796172 0.045412 0.264087 0.046 Uiso 1 1 calc R . . . . H11B H 0.743961 -0.198057 0.258532 0.046 Uiso 1 1 calc R . . . . C12 C 0.6848(2) 0.2800(10) 0.26580(14) 0.0426(12) Uani 1 1 d . U . . . C13 C 0.672(2) 0.294(9) 0.2311(10) 0.053(8) Uani 0.53(2) 1 d . U P A 1 H13 H 0.694069 0.184949 0.218718 0.063 Uiso 0.53(2) 1 calc R . P A 1 C13A C 0.6761(19) 0.267(8) 0.2341(11) 0.036(5) Uani 0.47(2) 1 d . U P A 2 H13A H 0.700351 0.132959 0.225791 0.043 Uiso 0.47(2) 1 calc R . P A 2 C14 C 0.628(2) 0.465(9) 0.2174(6) 0.049(5) Uani 0.53(2) 1 d . U P A 1 H14 H 0.615488 0.468667 0.194185 0.059 Uiso 0.53(2) 1 calc R . P A 1 C14A C 0.630(2) 0.446(10) 0.2089(7) 0.047(5) Uani 0.47(2) 1 d . U P A 2 H14A H 0.628107 0.432410 0.186087 0.056 Uiso 0.47(2) 1 calc R . P A 2 C15 C 0.5976(12) 0.638(6) 0.2336(5) 0.045(5) Uani 0.53(2) 1 d . U P A 1 H15 H 0.567264 0.763641 0.221449 0.053 Uiso 0.53(2) 1 calc R . P A 1 C15A C 0.5919(15) 0.632(8) 0.2215(5) 0.045(5) Uani 0.47(2) 1 d . U P A 2 H15A H 0.561287 0.744516 0.207266 0.054 Uiso 0.47(2) 1 calc R . P A 2 C16 C 0.6096(11) 0.640(5) 0.2683(4) 0.037(4) Uani 0.53(2) 1 d . U P A 1 C16A C 0.6004(10) 0.646(5) 0.2556(6) 0.033(4) Uani 0.47(2) 1 d . U P A 2 C17 C 0.6578(11) 0.462(6) 0.2867(5) 0.032(4) Uani 0.53(2) 1 d . U P A 1 C17A C 0.6453(14) 0.475(7) 0.2774(5) 0.032(4) Uani 0.47(2) 1 d . U P A 2 C18 C 0.5771(8) 0.827(4) 0.2856(5) 0.042(4) Uani 0.53(2) 1 d . U P A 1 H18 H 0.545580 0.951344 0.274025 0.050 Uiso 0.53(2) 1 calc R . P A 1 C18A C 0.5686(11) 0.835(5) 0.2710(5) 0.047(4) Uani 0.47(2) 1 d . U P A 2 H18A H 0.538567 0.958656 0.258148 0.056 Uiso 0.47(2) 1 calc R . P A 2 C19 C 0.5930(8) 0.820(4) 0.3188(5) 0.036(3) Uani 0.53(2) 1 d . U P A 1 H19 H 0.572696 0.940561 0.331026 0.043 Uiso 0.53(2) 1 calc R . P A 1 C19A C 0.5800(9) 0.843(4) 0.3039(6) 0.038(4) Uani 0.47(2) 1 d . U P A 2 H19A H 0.557047 0.969680 0.314082 0.045 Uiso 0.47(2) 1 calc R . P A 2 C20 C 0.6412(8) 0.627(3) 0.3353(4) 0.029(3) Uani 0.53(2) 1 d . U P A 1 C20A C 0.6247(9) 0.671(4) 0.3230(5) 0.033(4) Uani 0.47(2) 1 d . U P A 2 C21 C 0.6575(9) 0.608(4) 0.3708(4) 0.040(4) Uani 0.53(2) 1 d . U P A 1 C21A C 0.6421(8) 0.670(4) 0.3592(5) 0.030(3) Uani 0.47(2) 1 d . U P A 2 C23 C 0.7054(8) 0.474(3) 0.4267(4) 0.045(3) Uani 0.53(2) 1 d . U P A 1 C25 C 0.6569(8) 0.669(3) 0.4227(4) 0.045(3) Uani 0.53(2) 1 d . U P A 1 C27 C 0.6389(8) 0.775(4) 0.4513(4) 0.058(4) Uani 0.53(2) 1 d . U P A 1 H27 H 0.606716 0.911654 0.449395 0.070 Uiso 0.53(2) 1 calc R . P A 1 C29 C 0.6694(8) 0.671(4) 0.4813(4) 0.060(4) Uani 0.53(2) 1 d . U P A 1 H29 H 0.657511 0.737950 0.500253 0.072 Uiso 0.53(2) 1 calc R . P A 1 C31 C 0.7046(10) 0.456(3) 0.4478(4) 0.068(5) Uani 0.47(2) 1 d . U P A 2 H31 H 0.734293 0.308087 0.452087 0.081 Uiso 0.47(2) 1 calc R . P A 2 C22 C 0.6799(8) 0.545(3) 0.4159(4) 0.057(5) Uani 0.47(2) 1 d G U P A 2 C24 C 0.6365(8) 0.762(3) 0.4097(4) 0.047(4) Uani 0.47(2) 1 d G U P A 2 C26 C 0.6176(8) 0.890(3) 0.4354(5) 0.064(5) Uani 0.47(2) 1 d G U P A 2 H26 H 0.587873 1.038532 0.431178 0.077 Uiso 0.47(2) 1 calc R . P A 2 C28 C 0.6422(11) 0.801(4) 0.4674(4) 0.077(7) Uani 0.47(2) 1 d G U P A 2 H28 H 0.629331 0.888541 0.485003 0.092 Uiso 0.47(2) 1 calc R . P A 2 C30 C 0.6857(12) 0.584(4) 0.4736(4) 0.087(7) Uani 0.47(2) 1 d G U P A 2 H30 H 0.702542 0.523320 0.495458 0.105 Uiso 0.47(2) 1 calc R . P A 2 C32 C 0.7163(8) 0.476(4) 0.4852(4) 0.060(4) Uani 0.53(2) 1 d . U P A 1 H32 H 0.736620 0.411496 0.506459 0.072 Uiso 0.53(2) 1 calc R . P A 1 C33 C 0.7342(9) 0.373(4) 0.4580(3) 0.057(4) Uani 0.53(2) 1 d . U P A 1 H33 H 0.766043 0.234216 0.460506 0.069 Uiso 0.53(2) 1 calc R . P A 1 S2 S 0.1930(4) 0.018(2) 0.46092(15) 0.049(2) Uani 0.488(18) 1 d . . P B 1 S2A S 0.1688(4) 0.144(2) 0.45349(14) 0.0601(19) Uani 0.512(18) 1 d . . P B 2 O1 O 0.25123(15) 0.3464(6) 0.36594(8) 0.0412(9) Uani 1 1 d . . . . . O2 O 0.44680(16) 1.2580(7) 0.36379(9) 0.0513(10) Uani 1 1 d . . . . . N3 N 0.37014(18) 0.8757(8) 0.37793(10) 0.0375(10) Uani 1 1 d . . . . . N4 N 0.17475(17) 0.0023(8) 0.38728(9) 0.0336(9) Uani 1 1 d . . . . . N7 N 0.0815(7) -0.204(3) 0.4416(4) 0.046(4) Uani 0.488(18) 1 d . . P B 1 N7A N 0.1027(7) -0.312(3) 0.4463(3) 0.047(3) Uani 0.512(18) 1 d . . P B 2 C34 C 0.4912(3) 1.4523(13) 0.35622(16) 0.0670(18) Uani 1 1 d . . . . . H34A H 0.483956 1.470354 0.332396 0.101 Uiso 1 1 calc GR . . . . H34B H 0.534319 1.385545 0.365369 0.101 Uiso 1 1 calc GR . . . . H34C H 0.485535 1.634056 0.365734 0.101 Uiso 1 1 calc GR . . . . C35 C 0.4491(2) 1.2265(11) 0.39635(13) 0.0442(13) Uani 1 1 d . . . . . C36 C 0.4889(3) 1.3645(11) 0.42139(14) 0.0525(15) Uani 1 1 d . . . . . H36 H 0.518351 1.494451 0.416623 0.063 Uiso 1 1 calc R . . . . C37 C 0.4870(3) 1.3178(13) 0.45388(14) 0.0563(16) Uani 1 1 d . . . . . H37 H 0.514567 1.419719 0.470837 0.068 Uiso 1 1 calc R . . . . C38 C 0.4457(3) 1.1253(12) 0.46191(14) 0.0527(15) Uani 1 1 d . . . . . H38 H 0.445271 1.092613 0.484142 0.063 Uiso 1 1 calc R . . . . C39 C 0.4043(2) 0.9789(11) 0.43638(12) 0.0436(13) Uani 1 1 d . . . . . C40 C 0.4063(2) 1.0203(10) 0.40351(13) 0.0388(12) Uani 1 1 d . . . . . C41 C 0.3606(3) 0.7798(11) 0.44210(13) 0.0480(14) Uani 1 1 d . . . . . H41 H 0.356754 0.746940 0.463817 0.058 Uiso 1 1 calc R . . . . C42 C 0.3240(3) 0.6346(11) 0.41686(12) 0.0453(13) Uani 1 1 d . . . . . H42 H 0.294188 0.501795 0.420663 0.054 Uiso 1 1 calc R . . . . C43 C 0.3310(2) 0.6850(10) 0.38493(12) 0.0378(12) Uani 1 1 d . . . . . C44 C 0.2960(2) 0.5210(10) 0.35582(12) 0.0385(12) Uani 1 1 d . . . . . H44A H 0.273931 0.648707 0.338299 0.046 Uiso 1 1 calc R . . . . H44B H 0.326040 0.406325 0.347107 0.046 Uiso 1 1 calc R . . . . C45 C 0.2157(2) 0.1744(9) 0.34281(12) 0.0340(12) Uani 1 1 d . . . . . C46 C 0.2164(2) 0.1733(10) 0.31049(12) 0.0395(12) Uani 1 1 d . . . . . H46 H 0.243575 0.296875 0.302716 0.047 Uiso 1 1 calc R . . . . C47 C 0.1769(2) -0.0105(10) 0.28846(12) 0.0401(12) Uani 1 1 d . . . . . H47 H 0.176458 -0.004233 0.265824 0.048 Uiso 1 1 calc R . . . . C48 C 0.1395(2) -0.1966(10) 0.29938(12) 0.0400(12) Uani 1 1 d . . . . . H48 H 0.114607 -0.324860 0.284486 0.048 Uiso 1 1 calc R . . . . C49 C 0.1374(2) -0.2002(9) 0.33243(11) 0.0337(11) Uani 1 1 d . . . . . C50 C 0.1756(2) -0.0120(9) 0.35495(11) 0.0318(11) Uani 1 1 d . . . . . C51 C 0.0984(2) -0.3831(10) 0.34542(13) 0.0414(13) Uani 1 1 d . . . . . H51 H 0.072670 -0.515527 0.331537 0.050 Uiso 1 1 calc R . . . . C52 C 0.0976(2) -0.3699(10) 0.37747(12) 0.0433(13) Uani 1 1 d . . . . . H52 H 0.071972 -0.493125 0.386371 0.052 Uiso 1 1 calc R . . . . C53 C 0.1357(2) -0.1696(10) 0.39729(12) 0.0364(12) Uani 1 1 d . . . . . C54 C 0.1324(2) -0.1367(10) 0.43154(12) 0.0385(12) Uani 1 1 d . . . . . C55 C 0.1431(3) -0.0013(15) 0.48750(14) 0.0683(19) Uani 1 1 d . . . . . C56 C 0.0982(3) -0.1854(16) 0.47658(15) 0.073(2) Uani 1 1 d . . . . . C57 C 0.0481(10) -0.204(4) 0.4948(4) 0.064(5) Uani 0.488(18) 1 d . . P B 1 H57 H 0.006246 -0.267729 0.485672 0.077 Uiso 0.488(18) 1 calc R . P B 1 C58 C 0.0757(9) -0.357(5) 0.4995(4) 0.076(5) Uani 0.512(18) 1 d . . P B 2 H58 H 0.063376 -0.545619 0.495162 0.092 Uiso 0.512(18) 1 calc R . P B 2 C59 C 0.071(3) -0.111(7) 0.5285(11) 0.135(18) Uani 0.488(18) 1 d . . P B 1 H59 H 0.044699 -0.151080 0.542834 0.162 Uiso 0.488(18) 1 calc R . P B 1 C60 C 0.0735(12) -0.225(6) 0.5284(7) 0.075(8) Uani 0.512(18) 1 d . . P B 2 H60 H 0.044319 -0.282844 0.540597 0.090 Uiso 0.512(18) 1 calc R . P B 2 C61 C 0.1157(5) 0.000(2) 0.5394(2) 0.085(3) Uani 1 1 d . . . . . H61 H 0.121200 0.075221 0.560850 0.102 Uiso 0.488(18) 1 calc R . P B 1 H61A H 0.127843 0.044245 0.562117 0.102 Uiso 0.512(18) 1 calc R . P B 2 C62 C 0.1634(10) 0.034(3) 0.5235(4) 0.057(5) Uani 0.488(18) 1 d . . P B 1 H62 H 0.205756 0.077317 0.534544 0.069 Uiso 0.488(18) 1 calc R . P B 1 C62A C 0.1402(10) 0.162(5) 0.5160(5) 0.097(7) Uani 0.512(18) 1 d . . P B 2 H62A H 0.152695 0.351888 0.519056 0.116 Uiso 0.512(18) 1 calc R . P B 2 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 0.053(4) 0.044(3) 0.055(4) -0.005(2) 0.020(3) -0.005(3) S1A 0.075(6) 0.060(4) 0.053(5) 0.000(3) 0.030(4) 0.011(4) O3 0.051(2) 0.042(2) 0.057(2) -0.0046(18) 0.0227(19) 0.0099(19) O4 0.047(2) 0.037(2) 0.048(2) 0.0052(16) 0.0120(17) 0.0115(17) N1 0.037(2) 0.028(2) 0.044(2) 0.0000(19) 0.015(2) -0.004(2) N2 0.024(9) 0.020(7) 0.050(7) 0.001(6) 0.007(6) -0.001(5) N2A 0.018(9) 0.029(8) 0.044(8) 0.011(7) 0.002(7) 0.005(5) N5 0.044(8) 0.039(8) 0.067(8) -0.013(6) 0.034(7) -0.005(5) N6 0.046(7) 0.041(7) 0.053(7) -0.004(6) 0.026(7) -0.007(5) C1 0.057(4) 0.050(3) 0.060(4) 0.008(3) 0.022(3) 0.022(3) C2 0.044(3) 0.036(3) 0.042(3) 0.002(2) 0.011(3) -0.011(3) C3 0.039(3) 0.036(3) 0.062(4) 0.010(3) 0.009(3) -0.007(3) C4 0.052(4) 0.049(4) 0.052(4) 0.009(3) 0.002(3) -0.014(3) C5 0.056(4) 0.050(4) 0.043(3) 0.003(3) 0.005(3) -0.016(3) C6 0.056(3) 0.035(3) 0.035(3) -0.005(2) 0.012(3) -0.018(3) C7 0.037(3) 0.024(3) 0.045(3) 0.001(2) 0.011(2) -0.011(2) C8 0.053(3) 0.052(3) 0.041(3) -0.009(3) 0.015(3) -0.017(3) C9 0.043(3) 0.040(3) 0.050(3) -0.012(3) 0.016(3) -0.010(3) C10 0.035(3) 0.027(3) 0.044(3) -0.001(2) 0.014(2) -0.009(2) C11 0.040(3) 0.031(3) 0.048(3) -0.009(2) 0.018(2) 0.001(2) C12 0.038(3) 0.026(3) 0.066(3) 0.002(3) 0.015(3) -0.001(2) C13 0.055(15) 0.044(16) 0.061(7) 0.002(8) 0.017(8) 0.000(11) C13A 0.032(13) 0.011(9) 0.064(6) -0.002(8) 0.010(8) -0.010(8) C14 0.051(11) 0.043(10) 0.053(10) 0.003(9) 0.009(9) -0.006(7) C14A 0.037(10) 0.036(11) 0.065(11) 0.007(11) 0.008(11) -0.005(7) C15 0.044(9) 0.036(8) 0.047(9) 0.012(12) -0.003(11) 0.001(6) C15A 0.038(10) 0.046(9) 0.047(9) 0.009(11) 0.002(10) 0.000(8) C16 0.025(8) 0.034(7) 0.046(8) 0.004(8) -0.006(8) -0.002(5) C16A 0.022(8) 0.023(7) 0.048(10) 0.004(11) -0.003(10) -0.003(5) C17 0.017(9) 0.028(7) 0.048(8) 0.003(8) 0.000(8) -0.002(6) C17A 0.016(10) 0.029(8) 0.045(8) 0.002(8) -0.001(7) -0.005(6) C18 0.033(8) 0.033(7) 0.056(9) 0.011(11) 0.002(10) 0.006(6) C18A 0.040(10) 0.040(8) 0.057(9) 0.006(9) 0.007(9) 0.010(6) C19 0.025(8) 0.024(7) 0.056(8) 0.002(7) 0.004(7) 0.005(5) C19A 0.023(8) 0.031(8) 0.056(10) 0.004(11) 0.004(10) 0.007(6) C20 0.020(7) 0.017(6) 0.046(7) -0.004(6) 0.001(6) -0.002(5) C20A 0.015(8) 0.032(8) 0.051(7) 0.001(7) 0.003(6) 0.000(5) C21 0.036(9) 0.029(9) 0.052(6) -0.007(6) 0.004(6) 0.005(6) C21A 0.010(7) 0.029(8) 0.050(7) 0.000(7) 0.007(7) -0.003(6) C23 0.052(8) 0.038(7) 0.047(6) -0.008(6) 0.016(6) -0.016(5) C25 0.053(8) 0.037(8) 0.053(6) -0.010(5) 0.025(6) -0.017(5) C27 0.058(8) 0.066(11) 0.057(8) -0.019(7) 0.027(7) -0.014(7) C29 0.058(9) 0.063(10) 0.058(7) -0.016(7) 0.015(7) -0.026(6) C31 0.077(14) 0.069(11) 0.060(9) 0.011(8) 0.022(9) 0.004(9) C22 0.045(11) 0.071(12) 0.059(8) 0.000(7) 0.021(7) 0.001(8) C24 0.050(10) 0.040(9) 0.064(8) -0.002(8) 0.036(9) -0.012(6) C26 0.083(12) 0.053(10) 0.074(10) -0.021(8) 0.052(10) -0.031(8) C28 0.111(16) 0.065(11) 0.070(10) -0.027(11) 0.053(12) -0.036(10) C30 0.11(2) 0.094(17) 0.066(11) -0.004(10) 0.042(12) -0.017(12) C32 0.063(9) 0.071(9) 0.048(6) 0.001(6) 0.016(6) -0.024(6) C33 0.062(10) 0.061(9) 0.048(6) -0.003(5) 0.012(6) -0.022(6) S2 0.046(3) 0.048(4) 0.052(2) -0.004(2) 0.012(2) -0.016(3) S2A 0.078(3) 0.052(3) 0.049(2) 0.000(2) 0.013(2) 0.000(3) O1 0.045(2) 0.0294(18) 0.052(2) -0.0002(16) 0.0163(17) -0.0146(17) O2 0.044(2) 0.047(2) 0.065(3) -0.0072(19) 0.0174(19) -0.0209(18) N3 0.034(2) 0.023(2) 0.054(3) 0.003(2) 0.010(2) -0.0003(19) N4 0.032(2) 0.025(2) 0.044(2) 0.0045(18) 0.0090(19) -0.0026(18) N7 0.028(8) 0.054(9) 0.050(7) 0.023(7) -0.001(6) 0.008(6) N7A 0.042(8) 0.061(9) 0.037(6) 0.031(6) 0.007(6) 0.014(6) C34 0.062(4) 0.063(4) 0.086(4) -0.014(3) 0.038(3) -0.037(3) C35 0.041(3) 0.041(3) 0.051(3) -0.006(3) 0.011(3) -0.005(3) C36 0.046(3) 0.041(3) 0.071(4) -0.013(3) 0.014(3) -0.011(3) C37 0.043(3) 0.062(4) 0.062(4) -0.020(3) 0.009(3) -0.002(3) C38 0.044(3) 0.048(3) 0.063(4) -0.009(3) 0.007(3) 0.003(3) C39 0.044(3) 0.035(3) 0.050(3) -0.003(3) 0.008(3) 0.003(3) C40 0.029(3) 0.029(3) 0.058(3) -0.007(3) 0.009(2) -0.001(2) C41 0.055(4) 0.044(3) 0.047(3) 0.006(3) 0.016(3) -0.002(3) C42 0.053(3) 0.036(3) 0.048(3) 0.002(3) 0.016(3) -0.007(3) C43 0.033(3) 0.025(3) 0.054(3) 0.002(2) 0.007(2) 0.000(2) C44 0.038(3) 0.030(3) 0.050(3) 0.009(2) 0.015(2) -0.007(2) C45 0.038(3) 0.022(3) 0.043(3) 0.003(2) 0.010(2) 0.001(2) C46 0.039(3) 0.028(3) 0.053(3) 0.006(2) 0.016(3) -0.001(2) C47 0.043(3) 0.036(3) 0.042(3) 0.004(2) 0.009(2) 0.005(3) C48 0.040(3) 0.034(3) 0.043(3) -0.003(2) 0.005(2) -0.004(2) C49 0.030(3) 0.028(3) 0.040(3) -0.002(2) 0.004(2) -0.003(2) C50 0.029(3) 0.025(2) 0.042(3) 0.004(2) 0.010(2) 0.001(2) C51 0.032(3) 0.038(3) 0.052(3) -0.001(3) 0.005(2) -0.008(2) C52 0.043(3) 0.038(3) 0.050(3) 0.003(3) 0.013(3) -0.013(3) C53 0.035(3) 0.028(3) 0.047(3) 0.007(2) 0.012(2) 0.000(2) C54 0.037(3) 0.033(3) 0.046(3) 0.007(2) 0.009(2) 0.001(2) C55 0.081(5) 0.082(5) 0.047(4) -0.016(3) 0.025(3) -0.016(4) C56 0.074(5) 0.098(6) 0.051(4) 0.000(4) 0.025(4) -0.023(4) C57 0.078(12) 0.052(10) 0.075(11) 0.018(9) 0.039(9) -0.009(9) C58 0.099(13) 0.078(13) 0.056(10) 0.012(9) 0.028(9) -0.009(11) C59 0.28(5) 0.07(2) 0.09(2) 0.027(18) 0.11(3) 0.01(2) C60 0.082(13) 0.10(2) 0.047(11) 0.004(13) 0.021(9) -0.047(13) C61 0.106(8) 0.106(9) 0.047(5) -0.010(5) 0.026(5) -0.014(6) C62 0.074(12) 0.045(10) 0.055(10) -0.010(8) 0.021(9) -0.017(8) C62A 0.114(16) 0.093(16) 0.078(12) 0.008(12) 0.012(11) 0.029(13) 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 C23 S1 C21 89.1(8) . . ? C22 S1A C21A 88.0(8) . . ? C12 O3 C11 120.3(4) . . ? C2 O4 C1 115.7(4) . . ? C10 N1 C7 116.7(4) . . ? C17 N2 C20 116.6(13) . . ? C20A N2A C17A 116.9(14) . . ? C21A N5 C24 108.9(12) . . ? C21 N6 C25 109.7(11) . . ? O4 C1 H1A 109.5 . . ? O4 C1 H1B 109.5 . . ? O4 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O4 C2 C3 124.1(5) . . ? O4 C2 C7 116.1(4) . . ? C3 C2 C7 119.8(5) . . ? C2 C3 H3 119.5 . . ? C2 C3 C4 121.0(5) . . ? C4 C3 H3 119.5 . . ? C3 C4 H4 119.8 . . ? C5 C4 C3 120.5(5) . . ? C5 C4 H4 119.8 . . ? C4 C5 H5 120.2 . . ? C4 C5 C6 119.7(5) . . ? C6 C5 H5 120.2 . . ? C5 C6 C8 122.3(5) . . ? C7 C6 C5 121.0(5) . . ? C7 C6 C8 116.7(5) . . ? N1 C7 C2 118.4(4) . . ? N1 C7 C6 123.6(5) . . ? C6 C7 C2 118.1(5) . . ? C6 C8 H8 119.9 . . ? C9 C8 C6 120.1(5) . . ? C9 C8 H8 119.9 . . ? C8 C9 H9 120.5 . . ? C8 C9 C10 119.0(5) . . ? C10 C9 H9 120.5 . . ? N1 C10 C9 123.8(5) . . ? N1 C10 C11 114.6(4) . . ? C9 C10 C11 121.5(4) . . ? O3 C11 C10 106.3(4) . . ? O3 C11 H11A 110.5 . . ? O3 C11 H11B 110.5 . . ? C10 C11 H11A 110.5 . . ? C10 C11 H11B 110.5 . . ? H11A C11 H11B 108.7 . . ? O3 C12 C13 129.1(18) . . ? O3 C12 C17 105.4(8) . . ? O3 C12 C17A 121.6(10) . . ? C13 C12 C17 125.4(18) . . ? C13A C12 O3 123.0(18) . . ? C13A C12 C17A 115(2) . . ? C12 C13 H13 122.2 . . ? C14 C13 C12 116(4) . . ? C14 C13 H13 122.2 . . ? C12 C13A H13A 116.8 . . ? C12 C13A C14A 126(3) . . ? C14A C13A H13A 116.8 . . ? C13 C14 H14 117.6 . . ? C13 C14 C15 125(3) . . ? C15 C14 H14 117.6 . . ? C13A C14A H14A 121.9 . . ? C15A C14A C13A 116(3) . . ? C15A C14A H14A 121.9 . . ? C14 C15 H15 118.8 . . ? C14 C15 C16 122.4(19) . . ? C16 C15 H15 118.8 . . ? C14A C15A H15A 121.0 . . ? C16A C15A C14A 118(2) . . ? C16A C15A H15A 121.0 . . ? C15 C16 C17 118.7(16) . . ? C15 C16 C18 122.0(15) . . ? C17 C16 C18 119.2(13) . . ? C15A C16A C17A 122.1(18) . . ? C18A C16A C15A 123.2(18) . . ? C18A C16A C17A 114.6(19) . . ? N2 C17 C12 124.3(14) . . ? N2 C17 C16 122.8(16) . . ? C16 C17 C12 112.6(14) . . ? N2A C17A C12 113.3(17) . . ? N2A C17A C16A 125(2) . . ? C16A C17A C12 122.0(15) . . ? C16 C18 H18 121.0 . . ? C19 C18 C16 117.9(13) . . ? C19 C18 H18 121.0 . . ? C16A C18A H18A 119.7 . . ? C19A C18A C16A 120.5(17) . . ? C19A C18A H18A 119.7 . . ? C18 C19 H19 120.4 . . ? C18 C19 C20 119.1(14) . . ? C20 C19 H19 120.4 . . ? C18A C19A H19A 119.6 . . ? C18A C19A C20A 120.7(17) . . ? C20A C19A H19A 119.6 . . ? N2 C20 C19 124.1(13) . . ? N2 C20 C21 115.4(11) . . ? C19 C20 C21 120.3(13) . . ? N2A C20A C19A 122.6(14) . . ? N2A C20A C21A 112.3(15) . . ? C19A C20A C21A 125.1(17) . . ? N6 C21 S1 115.4(11) . . ? N6 C21 C20 125.9(13) . . ? C20 C21 S1 118.7(11) . . ? N5 C21A S1A 117.8(13) . . ? N5 C21A C20A 121.8(14) . . ? C20A C21A S1A 120.0(14) . . ? C25 C23 S1 110.4(9) . . ? C25 C23 C33 120.3(10) . . ? C33 C23 S1 129.2(10) . . ? N6 C25 C23 115.3(10) . . ? N6 C25 C27 125.7(12) . . ? C23 C25 C27 119.0(11) . . ? C25 C27 H27 121.0 . . ? C29 C27 C25 118.1(13) . . ? C29 C27 H27 121.0 . . ? C27 C29 H29 118.6 . . ? C32 C29 C27 122.8(13) . . ? C32 C29 H29 118.6 . . ? C22 C31 H31 120.0 . . ? C22 C31 C30 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C22 S1A 128.9(7) . . ? C24 C22 S1A 111.1(7) . . ? C24 C22 C31 120.0 . . ? C22 C24 N5 114.2(8) . . ? C22 C24 C26 120.0 . . ? C26 C24 N5 125.8(8) . . ? C24 C26 H26 120.0 . . ? C24 C26 C28 120.0 . . ? C28 C26 H26 120.0 . . ? C26 C28 H28 120.0 . . ? C30 C28 C26 120.0 . . ? C30 C28 H28 120.0 . . ? C31 C30 H30 120.0 . . ? C28 C30 C31 120.0 . . ? C28 C30 H30 120.0 . . ? C29 C32 H32 120.1 . . ? C29 C32 C33 119.8(12) . . ? C33 C32 H32 120.1 . . ? C23 C33 H33 120.0 . . ? C32 C33 C23 120.0(12) . . ? C32 C33 H33 120.0 . . ? C55 S2 C54 87.1(3) . . ? C54 S2A C55 86.0(4) . . ? C45 O1 C44 117.0(4) . . ? C35 O2 C34 115.4(4) . . ? C43 N3 C40 117.1(4) . . ? C53 N4 C50 116.6(4) . . ? C54 N7 C56 106.7(10) . . ? C54 N7A C56 107.1(11) . . ? O2 C34 H34A 109.5 . . ? O2 C34 H34B 109.5 . . ? O2 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O2 C35 C40 114.5(4) . . ? C36 C35 O2 125.7(5) . . ? C36 C35 C40 119.7(5) . . ? C35 C36 H36 119.5 . . ? C35 C36 C37 121.0(5) . . ? C37 C36 H36 119.5 . . ? C36 C37 H37 119.4 . . ? C38 C37 C36 121.2(5) . . ? C38 C37 H37 119.4 . . ? C37 C38 H38 120.6 . . ? C37 C38 C39 118.7(5) . . ? C39 C38 H38 120.6 . . ? C40 C39 C38 120.7(5) . . ? C40 C39 C41 116.4(5) . . ? C41 C39 C38 122.8(5) . . ? N3 C40 C35 117.8(5) . . ? N3 C40 C39 123.8(5) . . ? C39 C40 C35 118.5(5) . . ? C39 C41 H41 119.7 . . ? C42 C41 C39 120.6(5) . . ? C42 C41 H41 119.7 . . ? C41 C42 H42 120.7 . . ? C41 C42 C43 118.6(5) . . ? C43 C42 H42 120.7 . . ? N3 C43 C42 123.4(5) . . ? N3 C43 C44 114.1(4) . . ? C42 C43 C44 122.5(4) . . ? O1 C44 C43 108.4(4) . . ? O1 C44 H44A 110.0 . . ? O1 C44 H44B 110.0 . . ? C43 C44 H44A 110.0 . . ? C43 C44 H44B 110.0 . . ? H44A C44 H44B 108.4 . . ? O1 C45 C50 114.5(4) . . ? C46 C45 O1 125.0(4) . . ? C46 C45 C50 120.5(4) . . ? C45 C46 H46 119.8 . . ? C45 C46 C47 120.4(5) . . ? C47 C46 H46 119.8 . . ? C46 C47 H47 119.7 . . ? C48 C47 C46 120.6(5) . . ? C48 C47 H47 119.7 . . ? C47 C48 H48 119.8 . . ? C47 C48 C49 120.5(5) . . ? C49 C48 H48 119.8 . . ? C48 C49 C50 119.9(4) . . ? C48 C49 C51 123.7(4) . . ? C51 C49 C50 116.4(4) . . ? N4 C50 C45 118.7(4) . . ? N4 C50 C49 123.3(4) . . ? C49 C50 C45 118.1(4) . . ? C49 C51 H51 119.8 . . ? C52 C51 C49 120.4(5) . . ? C52 C51 H51 119.8 . . ? C51 C52 H52 120.8 . . ? C51 C52 C53 118.4(5) . . ? C53 C52 H52 120.8 . . ? N4 C53 C52 124.8(4) . . ? N4 C53 C54 115.5(4) . . ? C52 C53 C54 119.6(4) . . ? N7 C54 S2 115.5(8) . . ? N7 C54 C53 122.1(8) . . ? N7A C54 S2A 118.0(8) . . ? N7A C54 C53 122.9(8) . . ? C53 C54 S2 122.3(4) . . ? C53 C54 S2A 119.1(4) . . ? C56 C55 S2 109.8(5) . . ? C56 C55 S2A 109.3(5) . . ? C56 C55 C62 116.7(8) . . ? C56 C55 C62A 118.5(11) . . ? C62 C55 S2 124.8(9) . . ? C62A C55 S2A 122.1(12) . . ? N7 C56 C57 119.4(11) . . ? N7A C56 C58 117.2(12) . . ? C55 C56 N7 112.7(8) . . ? C55 C56 N7A 113.0(8) . . ? C55 C56 C57 116.0(9) . . ? C55 C56 C58 119.6(8) . . ? C56 C57 H57 124.5 . . ? C59 C57 C56 111(2) . . ? C59 C57 H57 124.5 . . ? C56 C58 H58 122.8 . . ? C60 C58 C56 114.4(17) . . ? C60 C58 H58 122.8 . . ? C57 C59 H59 115.9 . . ? C61 C59 C57 128(4) . . ? C61 C59 H59 115.9 . . ? C58 C60 H60 120.6 . . ? C58 C60 C61 118.8(19) . . ? C61 C60 H60 120.6 . . ? C59 C61 H61 118.6 . . ? C59 C61 C62 123(3) . . ? C60 C61 H61A 120.1 . . ? C60 C61 C62A 119.9(15) . . ? C62 C61 H61 118.6 . . ? C62A C61 H61A 120.1 . . ? C55 C62 H62 122.9 . . ? C61 C62 C55 114.2(14) . . ? C61 C62 H62 122.9 . . ? C55 C62A C61 111.5(18) . . ? C55 C62A H62A 124.3 . . ? C61 C62A H62A 124.3 . . ? 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 C21 1.745(14) . ? S1 C23 1.701(14) . ? S1A C21A 1.743(16) . ? S1A C22 1.718(13) . ? O3 C11 1.427(5) . ? O3 C12 1.365(6) . ? O4 C1 1.438(6) . ? O4 C2 1.362(6) . ? N1 C7 1.375(6) . ? N1 C10 1.328(6) . ? N2 C17 1.352(19) . ? N2 C20 1.355(19) . ? N2A C17A 1.35(2) . ? N2A C20A 1.32(2) . ? N5 C21A 1.288(19) . ? N5 C24 1.416(15) . ? N6 C21 1.313(17) . ? N6 C25 1.381(15) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.370(7) . ? C2 C7 1.440(7) . ? C3 H3 0.9500 . ? C3 C4 1.409(7) . ? C4 H4 0.9500 . ? C4 C5 1.368(8) . ? C5 H5 0.9500 . ? C5 C6 1.411(7) . ? C6 C7 1.403(6) . ? C6 C8 1.411(7) . ? C8 H8 0.9500 . ? C8 C9 1.362(7) . ? C9 H9 0.9500 . ? C9 C10 1.399(6) . ? C10 C11 1.500(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.42(4) . ? C12 C13A 1.30(4) . ? C12 C17 1.46(2) . ? C12 C17A 1.44(3) . ? C13 H13 0.9500 . ? C13 C14 1.29(5) . ? C13A H13A 0.9500 . ? C13A C14A 1.53(5) . ? C14 H14 0.9500 . ? C14 C15 1.34(3) . ? C14A H14A 0.9500 . ? C14A C15A 1.41(3) . ? C15 H15 0.9500 . ? C15 C16 1.419(18) . ? C15A H15A 0.9500 . ? C15A C16A 1.40(2) . ? C16 C17 1.43(2) . ? C16 C18 1.44(2) . ? C16A C17A 1.43(2) . ? C16A C18A 1.39(2) . ? C18 H18 0.9500 . ? C18 C19 1.356(17) . ? C18A H18A 0.9500 . ? C18A C19A 1.35(2) . ? C19 H19 0.9500 . ? C19 C20 1.449(17) . ? C19A H19A 0.9500 . ? C19A C20A 1.38(2) . ? C20 C21 1.451(18) . ? C20A C21A 1.47(2) . ? C23 C25 1.390(17) . ? C23 C33 1.400(16) . ? C25 C27 1.445(16) . ? C27 H27 0.9500 . ? C27 C29 1.371(18) . ? C29 H29 0.9500 . ? C29 C32 1.366(18) . ? C31 H31 0.9500 . ? C31 C22 1.3900 . ? C31 C30 1.3900 . ? C22 C24 1.3900 . ? C24 C26 1.3900 . ? C26 H26 0.9500 . ? C26 C28 1.3900 . ? C28 H28 0.9500 . ? C28 C30 1.3900 . ? C30 H30 0.9500 . ? C32 H32 0.9500 . ? C32 C33 1.385(16) . ? C33 H33 0.9500 . ? S2 C54 1.744(7) . ? S2 C55 1.737(7) . ? S2A C54 1.718(7) . ? S2A C55 1.797(8) . ? O1 C44 1.426(5) . ? O1 C45 1.366(5) . ? O2 C34 1.433(6) . ? O2 C35 1.366(6) . ? N3 C40 1.361(6) . ? N3 C43 1.331(6) . ? N4 C50 1.365(6) . ? N4 C53 1.324(6) . ? N7 C54 1.317(15) . ? N7 C56 1.430(16) . ? N7A C54 1.306(14) . ? N7A C56 1.435(16) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.364(7) . ? C35 C40 1.441(7) . ? C36 H36 0.9500 . ? C36 C37 1.395(7) . ? C37 H37 0.9500 . ? C37 C38 1.387(8) . ? C38 H38 0.9500 . ? C38 C39 1.413(7) . ? C39 C40 1.407(7) . ? C39 C41 1.409(7) . ? C41 H41 0.9500 . ? C41 C42 1.357(7) . ? C42 H42 0.9500 . ? C42 C43 1.408(7) . ? C43 C44 1.501(7) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.362(6) . ? C45 C50 1.428(6) . ? C46 H46 0.9500 . ? C46 C47 1.412(7) . ? C47 H47 0.9500 . ? C47 C48 1.361(7) . ? C48 H48 0.9500 . ? C48 C49 1.402(6) . ? C49 C50 1.424(6) . ? C49 C51 1.418(6) . ? C51 H51 0.9500 . ? C51 C52 1.353(7) . ? C52 H52 0.9500 . ? C52 C53 1.406(7) . ? C53 C54 1.468(7) . ? C55 C56 1.317(9) . ? C55 C62 1.480(19) . ? C55 C62A 1.45(2) . ? C56 C57 1.478(17) . ? C56 C58 1.441(17) . ? C57 H57 0.9500 . ? C57 C59 1.45(5) . ? C58 H58 0.9500 . ? C58 C60 1.38(3) . ? C59 H59 0.9500 . ? C59 C61 1.11(5) . ? C60 H60 0.9500 . ? C60 C61 1.42(3) . ? C61 H61 0.9500 . ? C61 H61A 0.9500 . ? C61 C62 1.38(2) . ? C61 C62A 1.45(2) . ? C62 H62 0.9500 . ? C62A H62A 0.9500 . ? 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 C23 C25 N6 -1.8(16) . . . . ? S1 C23 C25 C27 179.3(13) . . . . ? S1 C23 C33 C32 -178.6(12) . . . . ? S1A C22 C24 N5 -0.4(11) . . . . ? S1A C22 C24 C26 179.1(11) . . . . ? O3 C12 C13 C14 177(3) . . . . ? O3 C12 C13A C14A -180(4) . . . . ? O3 C12 C17 N2 -2(3) . . . . ? O3 C12 C17 C16 -176.2(18) . . . . ? O3 C12 C17A N2A 5(3) . . . . ? O3 C12 C17A C16A -178(2) . . . . ? O4 C2 C3 C4 179.2(4) . . . . ? O4 C2 C7 N1 0.3(6) . . . . ? O4 C2 C7 C6 -179.5(4) . . . . ? N1 C10 C11 O3 175.1(4) . . . . ? N2 C20 C21 S1 5(2) . . . . ? N2 C20 C21 N6 -175.4(19) . . . . ? N2A C20A C21A S1A -6(3) . . . . ? N2A C20A C21A N5 -179(2) . . . . ? N5 C24 C26 C28 179.4(16) . . . . ? N6 C25 C27 C29 179.6(15) . . . . ? C1 O4 C2 C3 2.2(7) . . . . ? C1 O4 C2 C7 -179.0(4) . . . . ? C2 C3 C4 C5 -0.1(8) . . . . ? C3 C2 C7 N1 179.2(4) . . . . ? C3 C2 C7 C6 -0.7(7) . . . . ? C3 C4 C5 C6 0.1(8) . . . . ? C4 C5 C6 C7 -0.3(8) . . . . ? C4 C5 C6 C8 -179.8(5) . . . . ? C5 C6 C7 N1 -179.2(4) . . . . ? C5 C6 C7 C2 0.6(7) . . . . ? C5 C6 C8 C9 179.2(5) . . . . ? C6 C8 C9 C10 -0.5(7) . . . . ? C7 N1 C10 C9 -1.4(6) . . . . ? C7 N1 C10 C11 177.6(4) . . . . ? C7 C2 C3 C4 0.4(7) . . . . ? C7 C6 C8 C9 -0.3(7) . . . . ? C8 C6 C7 N1 0.3(7) . . . . ? C8 C6 C7 C2 -179.8(4) . . . . ? C8 C9 C10 N1 1.4(7) . . . . ? C8 C9 C10 C11 -177.5(4) . . . . ? C9 C10 C11 O3 -5.9(6) . . . . ? C10 N1 C7 C2 -179.3(4) . . . . ? C10 N1 C7 C6 0.5(6) . . . . ? C11 O3 C12 C13 5(3) . . . . ? C11 O3 C12 C13A 7(2) . . . . ? C11 O3 C12 C17 -171.1(14) . . . . ? C11 O3 C12 C17A -175.7(18) . . . . ? C12 O3 C11 C10 -179.7(4) . . . . ? C12 C13 C14 C15 5(7) . . . . ? C12 C13A C14A C15A -4(7) . . . . ? C13 C12 C17 N2 -179(3) . . . . ? C13 C12 C17 C16 7(4) . . . . ? C13 C14 C15 C16 -3(7) . . . . ? C13A C12 C17A N2A -178(3) . . . . ? C13A C12 C17A C16A -1(4) . . . . ? C13A C14A C15A C16A 3(6) . . . . ? C14 C15 C16 C17 4(4) . . . . ? C14 C15 C16 C18 180(3) . . . . ? C14A C15A C16A C17A -1(5) . . . . ? C14A C15A C16A C18A 175(3) . . . . ? C15 C16 C17 N2 -179(3) . . . . ? C15 C16 C17 C12 -5(3) . . . . ? C15 C16 C18 C19 -178(2) . . . . ? C15A C16A C17A N2A 177(3) . . . . ? C15A C16A C17A C12 0(4) . . . . ? C15A C16A C18A C19A -178(3) . . . . ? C16 C18 C19 C20 0(3) . . . . ? C16A C18A C19A C20A 2(4) . . . . ? C17 N2 C20 C19 3(3) . . . . ? C17 N2 C20 C21 -180(2) . . . . ? C17 C12 C13 C14 -7(6) . . . . ? C17 C16 C18 C19 -2(3) . . . . ? C17A N2A C20A C19A 0(4) . . . . ? C17A N2A C20A C21A -180(2) . . . . ? C17A C12 C13A C14A 3(5) . . . . ? C17A C16A C18A C19A -1(4) . . . . ? C18 C16 C17 N2 4(4) . . . . ? C18 C16 C17 C12 178(2) . . . . ? C18 C19 C20 N2 -1(3) . . . . ? C18 C19 C20 C21 -177.7(18) . . . . ? C18A C16A C17A N2A 0(4) . . . . ? C18A C16A C17A C12 -176(3) . . . . ? C18A C19A C20A N2A -1(4) . . . . ? C18A C19A C20A C21A 178(2) . . . . ? C19 C20 C21 S1 -178.2(13) . . . . ? C19 C20 C21 N6 2(3) . . . . ? C19A C20A C21A S1A 174.5(17) . . . . ? C19A C20A C21A N5 2(3) . . . . ? C20 N2 C17 C12 -178(2) . . . . ? C20 N2 C17 C16 -5(4) . . . . ? C20A N2A C17A C12 177(2) . . . . ? C20A N2A C17A C16A 1(4) . . . . ? C21 S1 C23 C25 0.5(12) . . . . ? C21 S1 C23 C33 176.7(14) . . . . ? C21 N6 C25 C23 2.5(19) . . . . ? C21 N6 C25 C27 -178.7(16) . . . . ? C21A S1A C22 C31 179.7(11) . . . . ? C21A S1A C22 C24 0.7(9) . . . . ? C21A N5 C24 C22 -0.4(17) . . . . ? C21A N5 C24 C26 -179.9(12) . . . . ? C23 S1 C21 N6 0.9(15) . . . . ? C23 S1 C21 C20 -179.0(15) . . . . ? C23 C25 C27 C29 -2(2) . . . . ? C25 N6 C21 S1 -2.0(19) . . . . ? C25 N6 C21 C20 177.9(16) . . . . ? C25 C23 C33 C32 -2.7(19) . . . . ? C25 C27 C29 C32 1(2) . . . . ? C27 C29 C32 C33 -1(2) . . . . ? C29 C32 C33 C23 2(2) . . . . ? C31 C22 C24 N5 -179.5(14) . . . . ? C31 C22 C24 C26 0.0 . . . . ? C22 S1A C21A N5 -1.1(16) . . . . ? C22 S1A C21A C20A -174.1(15) . . . . ? C22 C31 C30 C28 0.0 . . . . ? C22 C24 C26 C28 0.0 . . . . ? C24 N5 C21A S1A 1(2) . . . . ? C24 N5 C21A C20A 173.9(16) . . . . ? C24 C26 C28 C30 0.0 . . . . ? C26 C28 C30 C31 0.0 . . . . ? C30 C31 C22 S1A -178.9(13) . . . . ? C30 C31 C22 C24 0.0 . . . . ? C33 C23 C25 N6 -178.4(13) . . . . ? C33 C23 C25 C27 2.7(19) . . . . ? S2 C55 C56 N7 -31.0(13) . . . . ? S2 C55 C56 C57 -173.8(9) . . . . ? S2 C55 C62 C61 -177.8(9) . . . . ? S2A C55 C56 N7A 27.5(12) . . . . ? S2A C55 C56 C58 172.0(10) . . . . ? S2A C55 C62A C61 177.7(8) . . . . ? O1 C45 C46 C47 -178.9(4) . . . . ? O1 C45 C50 N4 1.8(6) . . . . ? O1 C45 C50 C49 -179.5(4) . . . . ? O2 C35 C36 C37 179.6(5) . . . . ? O2 C35 C40 N3 1.8(6) . . . . ? O2 C35 C40 C39 -178.4(4) . . . . ? N3 C43 C44 O1 -174.0(4) . . . . ? N4 C53 C54 S2 -22.3(8) . . . . ? N4 C53 C54 S2A 9.3(8) . . . . ? N4 C53 C54 N7 152.8(9) . . . . ? N4 C53 C54 N7A -170.9(9) . . . . ? N7 C56 C57 C59 -165.5(18) . . . . ? N7A C56 C58 C60 178.9(16) . . . . ? C34 O2 C35 C36 0.7(8) . . . . ? C34 O2 C35 C40 -177.1(4) . . . . ? C35 C36 C37 C38 1.4(9) . . . . ? C36 C35 C40 N3 -176.1(5) . . . . ? C36 C35 C40 C39 3.6(7) . . . . ? C36 C37 C38 C39 -1.1(8) . . . . ? C37 C38 C39 C40 2.1(8) . . . . ? C37 C38 C39 C41 -179.9(5) . . . . ? C38 C39 C40 N3 176.4(5) . . . . ? C38 C39 C40 C35 -3.4(7) . . . . ? C38 C39 C41 C42 -176.7(5) . . . . ? C39 C41 C42 C43 0.7(8) . . . . ? C40 N3 C43 C42 2.3(7) . . . . ? C40 N3 C43 C44 -176.1(4) . . . . ? C40 C35 C36 C37 -2.7(8) . . . . ? C40 C39 C41 C42 1.3(8) . . . . ? C41 C39 C40 N3 -1.7(7) . . . . ? C41 C39 C40 C35 178.5(4) . . . . ? C41 C42 C43 N3 -2.6(8) . . . . ? C41 C42 C43 C44 175.6(5) . . . . ? C42 C43 C44 O1 7.6(6) . . . . ? C43 N3 C40 C35 179.7(4) . . . . ? C43 N3 C40 C39 -0.1(7) . . . . ? C44 O1 C45 C46 -5.4(6) . . . . ? C44 O1 C45 C50 175.0(4) . . . . ? C45 O1 C44 C43 -178.3(4) . . . . ? C45 C46 C47 C48 -2.6(7) . . . . ? C46 C45 C50 N4 -177.8(4) . . . . ? C46 C45 C50 C49 1.0(7) . . . . ? C46 C47 C48 C49 2.9(7) . . . . ? C47 C48 C49 C50 -1.3(7) . . . . ? C47 C48 C49 C51 178.4(5) . . . . ? C48 C49 C50 N4 178.1(4) . . . . ? C48 C49 C50 C45 -0.6(7) . . . . ? C48 C49 C51 C52 -178.3(5) . . . . ? C49 C51 C52 C53 0.7(7) . . . . ? C50 N4 C53 C52 2.7(7) . . . . ? C50 N4 C53 C54 -175.8(4) . . . . ? C50 C45 C46 C47 0.6(7) . . . . ? C50 C49 C51 C52 1.4(7) . . . . ? C51 C49 C50 N4 -1.6(7) . . . . ? C51 C49 C50 C45 179.7(4) . . . . ? C51 C52 C53 N4 -2.9(8) . . . . ? C51 C52 C53 C54 175.5(5) . . . . ? C52 C53 C54 S2 159.1(6) . . . . ? C52 C53 C54 S2A -169.3(6) . . . . ? C52 C53 C54 N7 -25.8(11) . . . . ? C52 C53 C54 N7A 10.6(11) . . . . ? C53 N4 C50 C45 178.4(4) . . . . ? C53 N4 C50 C49 -0.3(7) . . . . ? C54 S2 C55 C56 18.9(8) . . . . ? C54 S2 C55 C62 165.1(10) . . . . ? C54 S2A C55 C56 -17.0(8) . . . . ? C54 S2A C55 C62A -161.7(11) . . . . ? C54 N7 C56 C55 28.6(14) . . . . ? C54 N7 C56 C57 169.9(10) . . . . ? C54 N7A C56 C55 -25.5(13) . . . . ? C54 N7A C56 C58 -170.8(10) . . . . ? C55 S2 C54 N7 -2.4(7) . . . . ? C55 S2 C54 C53 173.0(5) . . . . ? C55 S2A C54 N7A 2.4(7) . . . . ? C55 S2A C54 C53 -177.7(5) . . . . ? C55 C56 C57 C59 -25(2) . . . . ? C55 C56 C58 C60 36(2) . . . . ? C56 N7 C54 S2 -13.2(11) . . . . ? C56 N7 C54 C53 171.4(7) . . . . ? C56 N7A C54 S2A 11.5(11) . . . . ? C56 N7A C54 C53 -168.4(6) . . . . ? C56 C55 C62 C61 -33.7(18) . . . . ? C56 C55 C62A C61 36.1(19) . . . . ? C56 C57 C59 C61 12(5) . . . . ? C56 C58 C60 C61 -27(3) . . . . ? C57 C59 C61 C62 -11(6) . . . . ? C58 C60 C61 C62A 26(3) . . . . ? C59 C61 C62 C55 20(3) . . . . ? C60 C61 C62A C55 -28(2) . . . . ? C62 C55 C56 N7 179.7(10) . . . . ? C62 C55 C56 C57 36.9(18) . . . . ? C62A C55 C56 N7A 173.7(11) . . . . ? C62A C55 C56 C58 -42(2) . . . . ?