#------------------------------------------------------------------------------ #$Date: 2021-01-04 20:17:18 +0200 (Mon, 04 Jan 2021) $ #$Revision: 260471 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127755.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_7127755 loop_ _publ_author_name 'S\'anchez-Egu\'ia, Brenda N' 'Serrano-Plana, Joan' 'Company, Anna' 'Costas, Miquel' _publ_section_title ; Catalytic O2 activation with synthetic models of \a-ketoglutarate dependent oxygenases. ; _journal_issue 92 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 14369 _journal_page_last 14372 _journal_paper_doi 10.1039/d0cc05942k _journal_volume 56 _journal_year 2020 _chemical_formula_moiety 'C24 H41 Fe N4 O2, C F3 O3 S, C2 H3 N' _chemical_formula_sum 'C27 H44 F3 Fe N5 O5 S' _chemical_formula_weight 663.58 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_update_record ; 2020-09-02 deposited with the CCDC. 2020-10-27 downloaded from the CCDC. ; _cell_angle_alpha 79.726(2) _cell_angle_beta 74.064(2) _cell_angle_gamma 81.746(2) _cell_formula_units_Z 2 _cell_length_a 10.8333(8) _cell_length_b 12.2736(8) _cell_length_c 13.0120(9) _cell_measurement_reflns_used 9148 _cell_measurement_temperature 180.(2) _cell_measurement_theta_max 28.2324 _cell_measurement_theta_min 3.3095 _cell_volume 1628.8(2) _computing_cell_refinement 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_data_collection 'Bruker Instrument Service vV6.2.6' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 833)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 180.(2) _diffrn_detector CMOS _diffrn_detector_area_resol_mean 7.3910 _diffrn_detector_type 'PHOTON II' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST ECO' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator 'doubly curved silicon crystal Bruker Triumph' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_av_unetI/netI 0.0522 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 37748 _diffrn_reflns_theta_full 28.24 _diffrn_reflns_theta_max 28.24 _diffrn_reflns_theta_min 3.35 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Ceramic x-ray tube' _exptl_absorpt_coefficient_mu 0.586 _exptl_absorpt_correction_T_max 0.94 _exptl_absorpt_correction_T_min 0.53 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour colourless-yellow _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 700 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.648 _refine_diff_density_min -0.576 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 445 _refine_ls_number_reflns 7986 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0704 _refine_ls_R_factor_gt 0.0575 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+1.8617P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1298 _refine_ls_wR_factor_ref 0.1385 _reflns_number_gt 6803 _reflns_number_total 7986 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc05942k2.cif _cod_data_source_block BSL1P94_2on _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7127755 _shelx_res_file ; TITL BSL1P94_2on_0m_a.res in P-1 BSL1P94_2on_0m_a.res created by SHELXL-2016/6 at 12:13:42 on 12-Mar-2018 REM Old TITL BSL1P94_2on_0m in P-1 REM SHELXT solution in P-1 REM R1 0.218, Rweak 0.024, Alpha 0.079, Orientation as input REM Formula found by SHELXT: C32 Fe N6 O3 CELL 0.71073 10.8333 12.2736 13.0120 79.726 74.064 81.746 ZERR 2.000 0.0008 0.0008 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H F FE N O S UNIT 54 88 6 2 10 10 2 ACTA TEMP -93.150 SIZE 0.10 0.10 0.10 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 omit 1 -1 1 eadp o2s o2' WGHT 0.043400 1.861700 FVAR 1.16108 0.60714 FE1 4 0.297352 0.355944 0.372757 11.00000 0.02130 0.02633 = 0.01811 -0.00331 -0.00463 0.00126 O20 6 0.344950 0.307217 0.520302 11.00000 0.03706 0.04312 = 0.02535 -0.00268 -0.00535 -0.00038 O22 6 0.138430 0.315985 0.533029 11.00000 0.04184 0.04013 = 0.02872 0.00111 -0.01523 -0.00166 N2 5 0.364207 0.181660 0.329446 11.00000 0.02895 0.02660 = 0.03196 -0.00434 -0.01184 0.00243 N5 5 0.483268 0.393482 0.258669 11.00000 0.02028 0.03106 = 0.02602 -0.00509 -0.00730 0.00068 N8 5 0.230861 0.371255 0.224035 11.00000 0.01710 0.02845 = 0.02024 -0.00339 -0.00276 0.00086 C3 1 0.505333 0.185617 0.306252 11.00000 0.02894 0.03383 = 0.04163 -0.01070 -0.01396 0.00962 AFIX 23 H3A 2 0.549883 0.117275 0.276814 11.00000 -1.20000 H3B 2 0.528139 0.186032 0.374819 11.00000 -1.20000 AFIX 0 C31 1 0.168336 0.731790 0.425603 11.00000 0.04152 0.02792 = 0.03237 -0.00605 -0.00359 -0.00176 AFIX 137 H31A 2 0.216795 0.781535 0.365199 11.00000 -1.50000 H31B 2 0.184688 0.743386 0.493105 11.00000 -1.50000 H31C 2 0.075914 0.747907 0.430039 11.00000 -1.50000 AFIX 0 C30 1 0.209190 0.617178 0.408534 11.00000 0.02405 0.03169 = 0.01979 -0.00294 -0.00301 -0.00226 C4 1 0.554299 0.286292 0.226803 11.00000 0.02064 0.03931 = 0.03459 -0.01239 -0.00704 0.00728 AFIX 23 H4A 2 0.647065 0.287506 0.221373 11.00000 -1.20000 H4B 2 0.545783 0.279151 0.154524 11.00000 -1.20000 AFIX 0 C6 1 0.436606 0.463501 0.168276 11.00000 0.02055 0.03743 = 0.02438 0.00042 -0.00119 -0.00277 AFIX 23 H6A 2 0.511637 0.477770 0.105757 11.00000 -1.20000 H6B 2 0.397164 0.536157 0.190955 11.00000 -1.20000 AFIX 0 C7 1 0.339492 0.412561 0.132602 11.00000 0.02137 0.04148 = 0.01846 -0.00228 -0.00207 0.00101 AFIX 23 H7A 2 0.303409 0.468801 0.081078 11.00000 -1.20000 H7B 2 0.384202 0.349706 0.093947 11.00000 -1.20000 AFIX 0 C9 1 0.210675 0.256189 0.215423 11.00000 0.02894 0.03428 = 0.03437 -0.01087 -0.01252 -0.00044 AFIX 23 H9A 2 0.196697 0.255132 0.143561 11.00000 -1.20000 H9B 2 0.132110 0.233661 0.270826 11.00000 -1.20000 AFIX 0 C10 1 0.324862 0.172937 0.230599 11.00000 0.03407 0.03030 = 0.03762 -0.01354 -0.01242 0.00348 AFIX 23 H10A 2 0.301849 0.096674 0.235331 11.00000 -1.20000 H10B 2 0.398749 0.185787 0.166753 11.00000 -1.20000 AFIX 0 C11 1 0.321684 0.088434 0.420050 11.00000 0.05036 0.02470 = 0.04222 -0.00245 -0.01655 0.00245 AFIX 13 H11 2 0.338625 0.107438 0.486215 11.00000 -1.20000 AFIX 0 C12 1 0.178295 0.080633 0.444400 11.00000 0.05243 0.03675 = 0.05308 0.00056 -0.00887 -0.00895 AFIX 137 H12A 2 0.131813 0.154419 0.452966 11.00000 -1.50000 H12B 2 0.150956 0.029165 0.511293 11.00000 -1.50000 H12C 2 0.159138 0.053255 0.384729 11.00000 -1.50000 AFIX 0 C13 1 0.396207 -0.025369 0.400882 11.00000 0.06501 0.02790 = 0.07069 -0.00428 -0.02509 0.00681 AFIX 137 H13A 2 0.385869 -0.045124 0.334199 11.00000 -1.50000 H13B 2 0.362443 -0.081797 0.461864 11.00000 -1.50000 H13C 2 0.487902 -0.021864 0.394342 11.00000 -1.50000 AFIX 0 C14 1 0.565741 0.461572 0.293816 11.00000 0.02358 0.04080 = 0.04107 -0.01275 -0.00888 -0.00287 AFIX 13 H14 2 0.510001 0.529791 0.316783 11.00000 -1.20000 AFIX 0 C15 1 0.680800 0.500800 0.202512 11.00000 0.02943 0.05789 = 0.05918 -0.00982 -0.00604 -0.01473 AFIX 137 H15A 2 0.733184 0.436230 0.172683 11.00000 -1.50000 H15B 2 0.733480 0.540442 0.231020 11.00000 -1.50000 H15C 2 0.649258 0.550794 0.145490 11.00000 -1.50000 AFIX 0 C16 1 0.611842 0.400610 0.390992 11.00000 0.03301 0.06167 = 0.04434 -0.01372 -0.01851 -0.00462 AFIX 137 H16A 2 0.674615 0.337609 0.369483 11.00000 -1.50000 H16B 2 0.538092 0.373255 0.447695 11.00000 -1.50000 H16C 2 0.652545 0.451659 0.418453 11.00000 -1.50000 AFIX 0 C17 1 0.109972 0.450292 0.223478 11.00000 0.01733 0.03429 = 0.02179 -0.00274 -0.00435 0.00143 AFIX 13 H17 2 0.133470 0.527108 0.219368 11.00000 -1.20000 AFIX 0 C18 1 0.005096 0.427045 0.328133 11.00000 0.01926 0.03596 = 0.02821 -0.00148 -0.00296 0.00022 AFIX 137 H18A 2 -0.065821 0.486683 0.330608 11.00000 -1.50000 H18B 2 0.041203 0.423750 0.390040 11.00000 -1.50000 H18C 2 -0.027406 0.355783 0.330918 11.00000 -1.50000 AFIX 0 C19 1 0.056513 0.450138 0.126069 11.00000 0.02749 0.05806 = 0.03032 -0.00370 -0.01412 0.00368 AFIX 137 H19A 2 0.126741 0.456317 0.059843 11.00000 -1.50000 H19B 2 -0.009211 0.513371 0.121680 11.00000 -1.50000 H19C 2 0.017804 0.380626 0.134361 11.00000 -1.50000 AFIX 0 C21 1 0.230309 0.298052 0.576577 11.00000 0.04033 0.02451 = 0.02185 -0.00235 -0.00855 -0.00039 C23 1 0.206650 0.264625 0.696516 11.00000 0.03900 0.02626 = 0.02182 -0.00168 -0.00907 0.00284 C24 1 0.082303 0.269960 0.762303 11.00000 0.04271 0.03525 = 0.02935 -0.00300 -0.00651 0.00325 AFIX 43 H24 2 0.011184 0.293062 0.731395 11.00000 -1.20000 AFIX 0 C25 1 0.061263 0.241507 0.873773 11.00000 0.06360 0.04701 = 0.02639 -0.00400 0.00080 0.00089 AFIX 43 H25 2 -0.023970 0.246093 0.919214 11.00000 -1.20000 AFIX 0 C26 1 0.164370 0.206832 0.917499 11.00000 0.08812 0.04707 = 0.02384 -0.00008 -0.01516 -0.00742 AFIX 43 H26 2 0.150023 0.186812 0.993505 11.00000 -1.20000 AFIX 0 C27 1 0.287869 0.200677 0.852983 11.00000 0.07507 0.04737 = 0.04411 0.00405 -0.03695 -0.00096 AFIX 43 H27 2 0.358284 0.176274 0.884524 11.00000 -1.20000 AFIX 0 C28 1 0.310771 0.230008 0.741374 11.00000 0.04447 0.03632 = 0.03662 -0.00081 -0.01824 0.00256 AFIX 43 H28 2 0.396394 0.226379 0.696595 11.00000 -1.20000 AFIX 0 N1N 5 0.870677 0.165588 0.320835 11.00000 0.10037 0.07005 = 0.10902 -0.03674 -0.03518 -0.00533 C2N 1 0.877095 0.109259 0.262320 11.00000 0.04828 0.03904 = 0.06631 -0.00925 -0.01611 -0.00302 N29 5 0.240440 0.527706 0.395374 11.00000 0.02922 0.03515 = 0.02336 -0.00483 -0.00387 -0.00301 C3N 1 0.882600 0.037421 0.185969 11.00000 0.11500 0.14345 = 0.12980 -0.08818 -0.00209 -0.02914 AFIX 137 H3NA 2 0.906957 0.078285 0.112652 11.00000 -1.50000 H3NB 2 0.797813 0.010855 0.198758 11.00000 -1.50000 H3NC 2 0.946814 -0.026255 0.194019 11.00000 -1.50000 AFIX 0 part 1 S1S 7 0.315461 0.761277 0.071536 21.00000 0.06297 0.05232 = 0.02586 -0.00189 0.00680 0.01678 O2S 6 0.239389 0.710224 0.161533 21.00000 0.06620 0.05102 = 0.09533 0.00738 -0.01501 -0.02097 O3S 6 0.246866 0.757457 -0.005561 21.00000 0.06640 0.21053 = 0.07045 -0.06951 0.01074 -0.02270 O4S 6 0.459371 0.751307 0.037155 21.00000 0.07287 0.09003 = 0.06383 -0.04469 -0.00887 0.03212 F6S 3 0.374591 0.949084 -0.040754 21.00000 0.11334 0.07415 = 0.15039 0.05835 0.01761 0.00377 F7S 3 0.379935 0.924702 0.135047 21.00000 0.12159 0.19589 = 0.27279 -0.18536 -0.04798 0.01292 F8S 3 0.198742 0.958050 0.082822 21.00000 0.10374 0.07888 = 0.14905 0.00935 0.01617 0.05846 part 0 C5S 1 0.306764 0.909618 0.063713 11.00000 0.08803 0.04980 = 0.15962 -0.00836 -0.01995 0.00209 part 2 S1' 7 0.356414 0.782070 0.115701 -21.00000 0.02891 0.04103 = 0.03175 0.00316 -0.00516 -0.00083 O2' 6 0.259764 0.736162 0.177533 -21.00000 0.06620 0.05102 = 0.09533 0.00738 -0.01501 -0.02097 O3' 6 0.387175 0.802105 0.207119 -21.00000 0.06506 0.18106 = 0.03224 -0.02346 0.00124 0.00204 O4' 6 0.454398 0.719617 0.035763 -21.00000 0.07489 0.06161 = 0.02502 -0.01226 0.00017 0.04713 F6' 3 0.360796 0.990450 0.044301 -21.00000 0.11415 0.05097 = 0.13163 0.01213 -0.02900 -0.02558 F7' 3 0.188085 0.946833 0.151965 -21.00000 0.07006 0.07782 = 0.18464 -0.05718 -0.00917 0.02243 F8' 3 0.248197 0.905362 -0.021328 -21.00000 0.18694 0.12916 = 0.20072 0.07700 -0.14717 -0.03323 part 0 HKLF 4 REM BSL1P94_2on_0m_a.res in P-1 REM R1 = 0.0575 for 6803 Fo > 4sig(Fo) and 0.0704 for all 7986 data REM 445 parameters refined using 0 restraints END WGHT 0.0434 1.8617 REM Highest difference peak 0.648, deepest hole -0.576, 1-sigma level 0.065 Q1 1 0.2742 0.6969 0.0934 11.00000 0.05 0.65 Q2 1 0.3027 0.7733 0.1973 11.00000 0.05 0.62 Q3 1 0.2169 0.3663 0.3609 11.00000 0.05 0.43 Q4 1 0.3081 0.2849 0.3953 11.00000 0.05 0.43 Q5 1 0.3413 0.4005 0.4061 11.00000 0.05 0.42 Q6 1 0.3776 0.3560 0.3807 11.00000 0.05 0.41 Q7 1 0.2657 0.3171 0.3316 11.00000 0.05 0.41 Q8 1 0.3379 0.3812 0.4809 11.00000 0.05 0.40 Q9 1 0.3400 0.1838 0.2837 11.00000 0.05 0.36 Q10 1 0.2209 0.3136 0.2178 11.00000 0.05 0.36 Q11 1 0.8716 0.0521 0.1663 11.00000 0.05 0.36 Q12 1 0.8814 0.1926 0.2476 11.00000 0.05 0.36 Q13 1 0.3797 0.4341 0.1627 11.00000 0.05 0.35 Q14 1 0.3163 0.8450 0.0832 11.00000 0.05 0.32 Q15 1 0.3010 0.3864 0.4382 11.00000 0.05 0.32 Q16 1 0.2307 0.3587 0.2838 11.00000 0.05 0.31 Q17 1 0.0560 0.4377 0.2761 11.00000 0.05 0.31 Q18 1 0.3148 0.4816 0.4198 11.00000 0.05 0.30 Q19 1 0.2192 0.2868 0.6446 11.00000 0.05 0.30 Q20 1 0.2423 0.7312 -0.0252 11.00000 0.05 0.29 ; _shelx_res_checksum 4215 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe Fe1 0.29735(3) 0.35594(3) 0.37276(2) 0.02236(10) Uani d . . . 1.0 . . O O20 0.34495(18) 0.30722(16) 0.52030(14) 0.0364(4) Uani d . . . 1.0 . . O O22 0.13843(18) 0.31599(16) 0.53303(14) 0.0367(4) Uani d . . . 1.0 . . N N2 0.36421(19) 0.18166(16) 0.32945(16) 0.0289(4) Uani d . . . 1.0 . . N N5 0.48327(18) 0.39348(16) 0.25867(15) 0.0257(4) Uani d . . . 1.0 . . N N8 0.23086(17) 0.37125(16) 0.22403(14) 0.0227(4) Uani d . . . 1.0 . . C C3 0.5053(2) 0.1856(2) 0.3063(2) 0.0344(5) Uani d . . . 1.0 . . H H3A 0.549883 0.117275 0.276814 0.041 Uiso calc U . R 1.0 . . H H3B 0.528139 0.186032 0.374819 0.041 Uiso calc U . R 1.0 . . C C31 0.1683(3) 0.7318(2) 0.4256(2) 0.0351(5) Uani d . . . 1.0 . . H H31A 0.216795 0.781535 0.365199 0.053 Uiso calc U . R 1.0 . . H H31B 0.184688 0.743386 0.493105 0.053 Uiso calc U . R 1.0 . . H H31C 0.075914 0.747907 0.430039 0.053 Uiso calc U . R 1.0 . . C C30 0.2092(2) 0.6172(2) 0.40853(17) 0.0259(5) Uani d . . . 1.0 . . C C4 0.5543(2) 0.2863(2) 0.2268(2) 0.0317(5) Uani d . . . 1.0 . . H H4A 0.647065 0.287506 0.221373 0.038 Uiso calc U . R 1.0 . . H H4B 0.545783 0.279151 0.154524 0.038 Uiso calc U . R 1.0 . . C C6 0.4366(2) 0.4635(2) 0.16828(18) 0.0290(5) Uani d . . . 1.0 . . H H6A 0.511637 0.47777 0.105757 0.035 Uiso calc U . R 1.0 . . H H6B 0.397164 0.536157 0.190955 0.035 Uiso calc U . R 1.0 . . C C7 0.3395(2) 0.4126(2) 0.13260(17) 0.0284(5) Uani d . . . 1.0 . . H H7A 0.303409 0.468801 0.081078 0.034 Uiso calc U . R 1.0 . . H H7B 0.384202 0.349706 0.093947 0.034 Uiso calc U . R 1.0 . . C C9 0.2107(2) 0.2562(2) 0.2154(2) 0.0312(5) Uani d . . . 1.0 . . H H9A 0.196697 0.255132 0.143561 0.037 Uiso calc U . R 1.0 . . H H9B 0.13211 0.233661 0.270826 0.037 Uiso calc U . R 1.0 . . C C10 0.3249(3) 0.1729(2) 0.2306(2) 0.0329(5) Uani d . . . 1.0 . . H H10A 0.301849 0.096674 0.235331 0.04 Uiso calc U . R 1.0 . . H H10B 0.398749 0.185787 0.166753 0.04 Uiso calc U . R 1.0 . . C C11 0.3217(3) 0.0884(2) 0.4201(2) 0.0391(6) Uani d . . . 1.0 . . H H11 0.338625 0.107438 0.486215 0.047 Uiso calc U . R 1.0 . . C C12 0.1783(3) 0.0806(3) 0.4444(3) 0.0488(7) Uani d . . . 1.0 . . H H12A 0.131813 0.154419 0.452966 0.073 Uiso calc U . R 1.0 . . H H12B 0.150956 0.029165 0.511293 0.073 Uiso calc U . R 1.0 . . H H12C 0.159138 0.053255 0.384729 0.073 Uiso calc U . R 1.0 . . C C13 0.3962(4) -0.0254(2) 0.4009(3) 0.0545(8) Uani d . . . 1.0 . . H H13A 0.385869 -0.045124 0.334199 0.082 Uiso calc U . R 1.0 . . H H13B 0.362443 -0.081797 0.461864 0.082 Uiso calc U . R 1.0 . . H H13C 0.487902 -0.021864 0.394342 0.082 Uiso calc U . R 1.0 . . C C14 0.5657(2) 0.4616(2) 0.2938(2) 0.0342(5) Uani d . . . 1.0 . . H H14 0.510001 0.529791 0.316783 0.041 Uiso calc U . R 1.0 . . C C15 0.6808(3) 0.5008(3) 0.2025(3) 0.0487(7) Uani d . . . 1.0 . . H H15A 0.733184 0.43623 0.172683 0.073 Uiso calc U . R 1.0 . . H H15B 0.73348 0.540442 0.23102 0.073 Uiso calc U . R 1.0 . . H H15C 0.649258 0.550794 0.14549 0.073 Uiso calc U . R 1.0 . . C C16 0.6118(3) 0.4006(3) 0.3910(2) 0.0439(7) Uani d . . . 1.0 . . H H16A 0.674615 0.337609 0.369483 0.066 Uiso calc U . R 1.0 . . H H16B 0.538092 0.373255 0.447695 0.066 Uiso calc U . R 1.0 . . H H16C 0.652545 0.451659 0.418453 0.066 Uiso calc U . R 1.0 . . C C17 0.1100(2) 0.4503(2) 0.22348(17) 0.0252(4) Uani d . . . 1.0 . . H H17 0.13347 0.527108 0.219368 0.03 Uiso calc U . R 1.0 . . C C18 0.0051(2) 0.4270(2) 0.32813(19) 0.0291(5) Uani d . . . 1.0 . . H H18A -0.065821 0.486683 0.330608 0.044 Uiso calc U . R 1.0 . . H H18B 0.041203 0.42375 0.39004 0.044 Uiso calc U . R 1.0 . . H H18C -0.027406 0.355783 0.330918 0.044 Uiso calc U . R 1.0 . . C C19 0.0565(3) 0.4501(3) 0.1261(2) 0.0384(6) Uani d . . . 1.0 . . H H19A 0.126741 0.456317 0.059843 0.058 Uiso calc U . R 1.0 . . H H19B -0.009211 0.513371 0.12168 0.058 Uiso calc U . R 1.0 . . H H19C 0.017804 0.380626 0.134361 0.058 Uiso calc U . R 1.0 . . C C21 0.2303(3) 0.29805(19) 0.57658(18) 0.0292(5) Uani d . . . 1.0 . . C C23 0.2067(2) 0.2646(2) 0.69652(18) 0.0296(5) Uani d . . . 1.0 . . C C24 0.0823(3) 0.2700(2) 0.7623(2) 0.0373(6) Uani d . . . 1.0 . . H H24 0.011184 0.293062 0.731395 0.045 Uiso calc U . R 1.0 . . C C25 0.0613(3) 0.2415(3) 0.8738(2) 0.0490(7) Uani d . . . 1.0 . . H H25 -0.02397 0.246093 0.919214 0.059 Uiso calc U . R 1.0 . . C C26 0.1644(4) 0.2068(3) 0.9175(2) 0.0534(8) Uani d . . . 1.0 . . H H26 0.150023 0.186812 0.993505 0.064 Uiso calc U . R 1.0 . . C C27 0.2879(4) 0.2007(3) 0.8530(3) 0.0530(8) Uani d . . . 1.0 . . H H27 0.358284 0.176274 0.884524 0.064 Uiso calc U . R 1.0 . . C C28 0.3108(3) 0.2300(2) 0.7414(2) 0.0388(6) Uani d . . . 1.0 . . H H28 0.396394 0.226379 0.696595 0.047 Uiso calc U . R 1.0 . . N N1N 0.8707(4) 0.1656(3) 0.3208(4) 0.0888(12) Uani d . . . 1.0 . . C C2N 0.8771(3) 0.1093(3) 0.2623(3) 0.0509(8) Uani d . . . 1.0 . . N N29 0.2404(2) 0.52771(18) 0.39537(16) 0.0298(4) Uani d . . . 1.0 . . C C3N 0.8826(6) 0.0374(6) 0.1860(5) 0.125(2) Uani d . . . 1.0 . . H H3NA 0.906957 0.078285 0.112652 0.187 Uiso calc U . R 1.0 . . H H3NB 0.797813 0.010855 0.198758 0.187 Uiso calc U . R 1.0 . . H H3NC 0.946814 -0.026255 0.194019 0.187 Uiso calc U . R 1.0 . . S S1S 0.3155(2) 0.76128(13) 0.07154(13) 0.0535(6) Uani d . P . 0.607(4) A 1 O O2S 0.2394(12) 0.7102(8) 0.1615(11) 0.073(2) Uani d . P . 0.607(4) A 1 O O3S 0.2469(5) 0.7575(7) -0.0056(5) 0.114(3) Uani d . P . 0.607(4) A 1 O O4S 0.459(2) 0.7513(11) 0.0372(12) 0.077(4) Uani d . P . 0.607(4) A 1 F F6S 0.3746(6) 0.9491(5) -0.0408(7) 0.134(3) Uani d . P . 0.607(4) A 1 F F7S 0.3799(7) 0.9247(9) 0.1350(10) 0.181(5) Uani d . P . 0.607(4) A 1 F F8S 0.1987(9) 0.9580(7) 0.0828(7) 0.131(4) Uani d . P . 0.607(4) A 1 C C5S 0.3068(6) 0.9096(4) 0.0637(6) 0.1033(19) Uani d . . . 1.0 . . S S1' 0.35641(17) 0.78207(16) 0.1157(2) 0.0358(6) Uani d . P . 0.393(4) A 2 O O2' 0.260(2) 0.7362(14) 0.1775(19) 0.073(2) Uani d . P . 0.393(4) A 2 O O3' 0.3872(7) 0.8021(11) 0.2071(5) 0.096(3) Uani d . P . 0.393(4) A 2 O O4' 0.454(3) 0.7196(16) 0.0358(13) 0.061(5) Uani d . P . 0.393(4) A 2 F F6' 0.3608(10) 0.9904(6) 0.0443(10) 0.101(3) Uani d . P . 0.393(4) A 2 F F7' 0.1881(11) 0.9468(10) 0.1520(11) 0.114(4) Uani d . P . 0.393(4) A 2 F F8' 0.2482(14) 0.9054(10) -0.0213(12) 0.164(6) Uani d . P . 0.393(4) A 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.02130(17) 0.02633(17) 0.01811(16) 0.00126(12) -0.00463(11) -0.00331(11) O20 0.0371(10) 0.0431(10) 0.0253(8) -0.0004(8) -0.0053(7) -0.0027(7) O22 0.0418(10) 0.0401(10) 0.0287(9) -0.0017(8) -0.0152(8) 0.0011(7) N2 0.0290(10) 0.0266(10) 0.0320(10) 0.0024(8) -0.0118(8) -0.0043(8) N5 0.0203(9) 0.0311(10) 0.0260(9) 0.0007(7) -0.0073(7) -0.0051(8) N8 0.0171(8) 0.0284(9) 0.0202(8) 0.0009(7) -0.0028(7) -0.0034(7) C3 0.0289(12) 0.0338(13) 0.0416(14) 0.0096(10) -0.0140(11) -0.0107(11) C31 0.0415(14) 0.0279(12) 0.0324(12) -0.0018(10) -0.0036(11) -0.0060(10) C30 0.0241(11) 0.0317(12) 0.0198(10) -0.0023(9) -0.0030(8) -0.0029(9) C4 0.0206(11) 0.0393(13) 0.0346(12) 0.0073(10) -0.0070(9) -0.0124(10) C6 0.0205(11) 0.0374(13) 0.0244(11) -0.0028(9) -0.0012(9) 0.0004(9) C7 0.0214(11) 0.0415(13) 0.0185(10) 0.0010(9) -0.0021(8) -0.0023(9) C9 0.0289(12) 0.0343(13) 0.0344(12) -0.0004(10) -0.0125(10) -0.0109(10) C10 0.0341(13) 0.0303(12) 0.0376(13) 0.0035(10) -0.0124(11) -0.0135(10) C11 0.0504(16) 0.0247(12) 0.0422(15) 0.0025(11) -0.0166(13) -0.0025(10) C12 0.0524(18) 0.0367(15) 0.0531(18) -0.0089(13) -0.0089(14) 0.0006(13) C13 0.065(2) 0.0279(14) 0.071(2) 0.0068(14) -0.0251(18) -0.0043(14) C14 0.0236(12) 0.0408(14) 0.0411(14) -0.0029(10) -0.0089(10) -0.0128(11) C15 0.0294(14) 0.0579(19) 0.0592(19) -0.0147(13) -0.0060(13) -0.0098(15) C16 0.0330(14) 0.0617(19) 0.0443(15) -0.0046(13) -0.0185(12) -0.0137(14) C17 0.0173(10) 0.0343(12) 0.0218(10) 0.0014(9) -0.0044(8) -0.0027(9) C18 0.0193(10) 0.0360(13) 0.0282(11) 0.0002(9) -0.0030(9) -0.0015(9) C19 0.0275(12) 0.0581(17) 0.0303(12) 0.0037(12) -0.0141(10) -0.0037(12) C21 0.0403(13) 0.0245(11) 0.0219(10) -0.0004(10) -0.0086(10) -0.0024(8) C23 0.0390(13) 0.0263(11) 0.0218(10) 0.0028(10) -0.0091(10) -0.0017(9) C24 0.0427(15) 0.0352(13) 0.0293(12) 0.0032(11) -0.0065(11) -0.0030(10) C25 0.064(2) 0.0470(17) 0.0264(13) 0.0009(14) 0.0008(13) -0.0040(12) C26 0.088(3) 0.0471(17) 0.0238(13) -0.0074(17) -0.0152(15) -0.0001(12) C27 0.075(2) 0.0474(17) 0.0441(17) -0.0010(16) -0.0369(17) 0.0040(13) C28 0.0445(15) 0.0363(14) 0.0366(14) 0.0026(11) -0.0182(12) -0.0008(11) N1N 0.100(3) 0.070(2) 0.109(3) -0.005(2) -0.035(3) -0.037(2) C2N 0.0483(18) 0.0390(16) 0.066(2) -0.0030(13) -0.0161(16) -0.0092(15) N29 0.0292(10) 0.0351(11) 0.0234(9) -0.0030(8) -0.0039(8) -0.0048(8) C3N 0.115(5) 0.143(6) 0.130(5) -0.029(4) -0.002(4) -0.088(5) S1S 0.0630(11) 0.0523(8) 0.0259(7) 0.0168(7) 0.0068(7) -0.0019(6) O2S 0.066(4) 0.051(5) 0.095(5) -0.021(3) -0.015(3) 0.007(4) O3S 0.066(3) 0.211(8) 0.070(3) -0.023(4) 0.011(3) -0.070(4) O4S 0.073(5) 0.090(9) 0.064(4) 0.032(6) -0.009(3) -0.045(5) F6S 0.113(5) 0.074(4) 0.150(6) 0.004(3) 0.018(4) 0.058(4) F7S 0.122(5) 0.196(10) 0.273(12) 0.013(6) -0.048(7) -0.185(10) F8S 0.104(5) 0.079(4) 0.149(7) 0.058(3) 0.016(5) 0.009(5) C5S 0.088(4) 0.050(3) 0.160(6) 0.002(2) -0.020(4) -0.008(3) S1' 0.0289(9) 0.0410(10) 0.0317(12) -0.0008(7) -0.0052(7) 0.0032(7) O2' 0.066(4) 0.051(5) 0.095(5) -0.021(3) -0.015(3) 0.007(4) O3' 0.065(5) 0.181(10) 0.032(3) 0.002(5) 0.001(3) -0.023(4) O4' 0.075(8) 0.062(8) 0.025(4) 0.047(7) 0.000(4) -0.012(4) F6' 0.114(7) 0.051(4) 0.132(8) -0.026(4) -0.029(6) 0.012(5) F7' 0.070(5) 0.078(7) 0.185(12) 0.022(4) -0.009(8) -0.057(8) F8' 0.187(12) 0.129(9) 0.201(12) -0.033(8) -0.147(11) 0.077(9) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O20 Fe1 N29 . . 95.06(7) ? O20 Fe1 N5 . . 103.31(7) ? N29 Fe1 N5 . . 93.12(7) ? O20 Fe1 N8 . . 167.40(7) ? N29 Fe1 N8 . . 94.95(7) ? N5 Fe1 N8 . . 83.76(7) ? O20 Fe1 N2 . . 90.24(7) ? N29 Fe1 N2 . . 173.80(7) ? N5 Fe1 N2 . . 82.52(7) ? N8 Fe1 N2 . . 80.24(7) ? O20 Fe1 O22 . . 58.91(7) ? N29 Fe1 O22 . . 85.11(7) ? N5 Fe1 O22 . . 161.76(7) ? N8 Fe1 O22 . . 114.48(7) ? N2 Fe1 O22 . . 100.41(7) ? C21 O20 Fe1 . . 95.72(15) ? C21 O22 Fe1 . . 84.72(15) ? C3 N2 C10 . . 111.4(2) ? C3 N2 C11 . . 109.99(19) ? C10 N2 C11 . . 112.4(2) ? C3 N2 Fe1 . . 98.92(14) ? C10 N2 Fe1 . . 108.55(14) ? C11 N2 Fe1 . . 114.81(15) ? C6 N5 C4 . . 111.66(18) ? C6 N5 C14 . . 107.57(19) ? C4 N5 C14 . . 112.24(18) ? C6 N5 Fe1 . . 100.01(13) ? C4 N5 Fe1 . . 107.74(15) ? C14 N5 Fe1 . . 117.02(14) ? C9 N8 C7 . . 110.20(18) ? C9 N8 C17 . . 111.46(17) ? C7 N8 C17 . . 109.39(17) ? C9 N8 Fe1 . . 105.34(13) ? C7 N8 Fe1 . . 106.19(13) ? C17 N8 Fe1 . . 114.06(13) ? N2 C3 C4 . . 113.70(19) ? N2 C3 H3A . . 108.8 ? C4 C3 H3A . . 108.8 ? N2 C3 H3B . . 108.8 ? C4 C3 H3B . . 108.8 ? H3A C3 H3B . . 107.7 ? C30 C31 H31A . . 109.5 ? C30 C31 H31B . . 109.5 ? H31A C31 H31B . . 109.5 ? C30 C31 H31C . . 109.5 ? H31A C31 H31C . . 109.5 ? H31B C31 H31C . . 109.5 ? N29 C30 C31 . . 179.7(3) ? N5 C4 C3 . . 112.9(2) ? N5 C4 H4A . . 109.0 ? C3 C4 H4A . . 109.0 ? N5 C4 H4B . . 109.0 ? C3 C4 H4B . . 109.0 ? H4A C4 H4B . . 107.8 ? N5 C6 C7 . . 114.2(2) ? N5 C6 H6A . . 108.7 ? C7 C6 H6A . . 108.7 ? N5 C6 H6B . . 108.7 ? C7 C6 H6B . . 108.7 ? H6A C6 H6B . . 107.6 ? N8 C7 C6 . . 113.49(18) ? N8 C7 H7A . . 108.9 ? C6 C7 H7A . . 108.9 ? N8 C7 H7B . . 108.9 ? C6 C7 H7B . . 108.9 ? H7A C7 H7B . . 107.7 ? N8 C9 C10 . . 112.13(19) ? N8 C9 H9A . . 109.2 ? C10 C9 H9A . . 109.2 ? N8 C9 H9B . . 109.2 ? C10 C9 H9B . . 109.2 ? H9A C9 H9B . . 107.9 ? N2 C10 C9 . . 112.29(19) ? N2 C10 H10A . . 109.1 ? C9 C10 H10A . . 109.1 ? N2 C10 H10B . . 109.1 ? C9 C10 H10B . . 109.1 ? H10A C10 H10B . . 107.9 ? N2 C11 C12 . . 111.4(2) ? N2 C11 C13 . . 114.0(2) ? C12 C11 C13 . . 110.1(3) ? N2 C11 H11 . . 107.0 ? C12 C11 H11 . . 107.0 ? C13 C11 H11 . . 107.0 ? C11 C12 H12A . . 109.5 ? C11 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C11 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? C11 C13 H13A . . 109.5 ? C11 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? C11 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? N5 C14 C16 . . 112.1(2) ? N5 C14 C15 . . 113.2(2) ? C16 C14 C15 . . 110.1(2) ? N5 C14 H14 . . 107.0 ? C16 C14 H14 . . 107.0 ? C15 C14 H14 . . 107.0 ? C14 C15 H15A . . 109.5 ? C14 C15 H15B . . 109.5 ? H15A C15 H15B . . 109.5 ? C14 C15 H15C . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? C14 C16 H16A . . 109.5 ? C14 C16 H16B . . 109.5 ? H16A C16 H16B . . 109.5 ? C14 C16 H16C . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? N8 C17 C18 . . 111.44(18) ? N8 C17 C19 . . 113.45(19) ? C18 C17 C19 . . 110.02(19) ? N8 C17 H17 . . 107.2 ? C18 C17 H17 . . 107.2 ? C19 C17 H17 . . 107.2 ? C17 C18 H18A . . 109.5 ? C17 C18 H18B . . 109.5 ? H18A C18 H18B . . 109.5 ? C17 C18 H18C . . 109.5 ? H18A C18 H18C . . 109.5 ? H18B C18 H18C . . 109.5 ? C17 C19 H19A . . 109.5 ? C17 C19 H19B . . 109.5 ? H19A C19 H19B . . 109.5 ? C17 C19 H19C . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? O22 C21 O20 . . 120.6(2) ? O22 C21 C23 . . 120.5(2) ? O20 C21 C23 . . 118.8(2) ? C24 C23 C28 . . 120.1(2) ? C24 C23 C21 . . 120.4(2) ? C28 C23 C21 . . 119.5(2) ? C23 C24 C25 . . 120.1(3) ? C23 C24 H24 . . 120.0 ? C25 C24 H24 . . 120.0 ? C26 C25 C24 . . 119.5(3) ? C26 C25 H25 . . 120.2 ? C24 C25 H25 . . 120.2 ? C27 C26 C25 . . 120.8(3) ? C27 C26 H26 . . 119.6 ? C25 C26 H26 . . 119.6 ? C26 C27 C28 . . 120.4(3) ? C26 C27 H27 . . 119.8 ? C28 C27 H27 . . 119.8 ? C23 C28 C27 . . 119.1(3) ? C23 C28 H28 . . 120.5 ? C27 C28 H28 . . 120.5 ? N1N C2N C3N . . 178.7(5) ? C30 N29 Fe1 . . 179.0(2) ? C2N C3N H3NA . . 109.5 ? C2N C3N H3NB . . 109.5 ? H3NA C3N H3NB . . 109.5 ? C2N C3N H3NC . . 109.5 ? H3NA C3N H3NC . . 109.5 ? H3NB C3N H3NC . . 109.5 ? O2S S1S O3S . . 101.3(5) ? O2S S1S O4S . . 127.9(8) ? O3S S1S O4S . . 118.7(6) ? O2S S1S C5S . . 114.7(5) ? O3S S1S C5S . . 98.7(4) ? O4S S1S C5S . . 91.9(6) ? F8S C5S F6S . . 109.5(7) ? F8S C5S F7S . . 113.4(8) ? F6S C5S F7S . . 107.2(7) ? F6' C5S F8' . . 109.6(9) ? F6' C5S F7' . . 98.8(8) ? F8' C5S F7' . . 101.0(9) ? F6' C5S S1' . . 127.8(7) ? F8' C5S S1' . . 110.8(6) ? F7' C5S S1' . . 104.4(6) ? F8S C5S S1S . . 115.8(6) ? F6S C5S S1S . . 106.3(5) ? F7S C5S S1S . . 104.1(6) ? O2' S1' O3' . . 88.3(10) ? O2' S1' O4' . . 120.4(13) ? O3' S1' O4' . . 119.6(11) ? O2' S1' C5S . . 109.0(10) ? O3' S1' C5S . . 101.9(6) ? O4' S1' C5S . . 113.9(7) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 O20 . 2.0868(18) ? Fe1 N29 . 2.159(2) ? Fe1 N5 . 2.203(2) ? Fe1 N8 . 2.2127(18) ? Fe1 N2 . 2.276(2) ? Fe1 O22 . 2.3366(19) ? O20 C21 . 1.266(3) ? O22 C21 . 1.250(3) ? N2 C3 . 1.481(3) ? N2 C10 . 1.487(3) ? N2 C11 . 1.511(3) ? N5 C6 . 1.490(3) ? N5 C4 . 1.491(3) ? N5 C14 . 1.510(3) ? N8 C9 . 1.488(3) ? N8 C7 . 1.498(3) ? N8 C17 . 1.515(3) ? C3 C4 . 1.519(4) ? C3 H3A . 0.99 ? C3 H3B . 0.99 ? C31 C30 . 1.450(3) ? C31 H31A . 0.98 ? C31 H31B . 0.98 ? C31 H31C . 0.98 ? C30 N29 . 1.131(3) ? C4 H4A . 0.99 ? C4 H4B . 0.99 ? C6 C7 . 1.508(3) ? C6 H6A . 0.99 ? C6 H6B . 0.99 ? C7 H7A . 0.99 ? C7 H7B . 0.99 ? C9 C10 . 1.521(3) ? C9 H9A . 0.99 ? C9 H9B . 0.99 ? C10 H10A . 0.99 ? C10 H10B . 0.99 ? C11 C12 . 1.511(4) ? C11 C13 . 1.535(4) ? C11 H11 . 1.0 ? C12 H12A . 0.98 ? C12 H12B . 0.98 ? C12 H12C . 0.98 ? C13 H13A . 0.98 ? C13 H13B . 0.98 ? C13 H13C . 0.98 ? C14 C16 . 1.520(4) ? C14 C15 . 1.534(4) ? C14 H14 . 1.0 ? C15 H15A . 0.98 ? C15 H15B . 0.98 ? C15 H15C . 0.98 ? C16 H16A . 0.98 ? C16 H16B . 0.98 ? C16 H16C . 0.98 ? C17 C18 . 1.527(3) ? C17 C19 . 1.532(3) ? C17 H17 . 1.0 ? C18 H18A . 0.98 ? C18 H18B . 0.98 ? C18 H18C . 0.98 ? C19 H19A . 0.98 ? C19 H19B . 0.98 ? C19 H19C . 0.98 ? C21 C23 . 1.501(3) ? C23 C24 . 1.383(4) ? C23 C28 . 1.389(4) ? C24 C25 . 1.392(4) ? C24 H24 . 0.95 ? C25 C26 . 1.371(5) ? C25 H25 . 0.95 ? C26 C27 . 1.370(5) ? C26 H26 . 0.95 ? C27 C28 . 1.393(4) ? C27 H27 . 0.95 ? C28 H28 . 0.95 ? N1N C2N . 1.099(5) ? C2N C3N . 1.426(6) ? C3N H3NA . 0.98 ? C3N H3NB . 0.98 ? C3N H3NC . 0.98 ? S1S O2S . 1.342(13) ? S1S O3S . 1.413(7) ? S1S O4S . 1.49(2) ? S1S C5S . 1.796(5) ? F6S C5S . 1.393(9) ? F7S C5S . 1.425(10) ? F8S C5S . 1.216(9) ? C5S F6' . 1.178(9) ? C5S F8' . 1.430(12) ? C5S F7' . 1.545(13) ? C5S S1' . 1.667(5) ? S1' O2' . 1.27(2) ? S1' O3' . 1.390(8) ? S1' O4' . 1.497(19) ?