# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Catherine E Housecroft' ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'Edwin C. Constable' ; ? # Address 2 ; ; ? # Footnote 2 ; 'Markus Neuburger' '' '' 'Jason Price' '' '' 'Silvia Schaffner' '' '' _publ_contact_author_name 'Catherine E Housecroft' _publ_contact_author_email CATHERINE.HOUSECROFT@UNIBAS.CH _publ_section_title ; Metal-mediated thiol-disulfide interconversion - a new tool for metallosupramolecular chemistry ; _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ? _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? # PROCESSING SUMMARY (IUCr Office Use Only): _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_name_full ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ? _publ_contact_author_address ; Chemical Crystallography Laboratory, Department of Chemistry, University of Nowhere, Nowhere, NO1 4T, UK. ; _publ_contact_author_fax '+44 1865 000000' _publ_contact_author_phone '+44 1865 000000' # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica E. The figures will be sent by e-mail. ; _publ_requested_category EO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name 'Prof William Clegg' _publ_requested_journal 'Section E' # Attachment 'Ru.cif' data_jp45-1 _database_code_depnum_ccdc_archive 'CCDC 685283' _audit_creation_date 07-12-11 _audit_creation_method CRYSTALS_ver_12.84 _oxford_structure_analysis_title '12101554 jp45-1_173k' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 15.1023(14) _cell_length_b 18.773(2) _cell_length_c 29.142(5) _cell_angle_alpha 81.359(8) _cell_angle_beta 87.619(11) _cell_angle_gamma 81.719(11) _cell_volume 8081.8(19) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C138 H115 F48 N30 O1 P8 Ru4 S4 # Dc = 1.60 Fooo = 4008.00 Mu = 6.12 M = 3901.87 # Found Formula = C142 H121 F48 N33 O1 P8 Ru4 S4 # Dc = 1.64 FOOO = 4008.00 Mu = 6.14 M = 3997.98 _chemical_formula_sum 'C142 H121 F48 N33 O1 P8 Ru4 S4' _chemical_formula_moiety ; 2(C60 H42 N12 Ru2 S2), C4 H10 O, 8(F6 P), 9(C2 H3 N) ; _chemical_compound_source ? _chemical_formula_weight 3997.98 _cell_measurement_reflns_used 21083 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27 _cell_measurement_temperature 173 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_min 0.13 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_max 0.42 _exptl_crystal_density_diffrn 1.643 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 4008 _exptl_absorpt_coefficient_mu 0.614 # Sheldrick geometric approximatio 0.91 0.92 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.91 _exptl_absorpt_correction_T_max 0.92 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_data_reduction ; EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 ; _computing_cell_refinement ; EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 ; _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 173 _diffrn_reflns_number 204037 _reflns_number_total 37012 _diffrn_reflns_av_R_equivalents 0.070 # Number of reflections with Friedels Law is 37012 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 37133 _diffrn_reflns_theta_min 3.034 _diffrn_reflns_theta_max 27.500 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.500 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _reflns_limit_h_min -19 _reflns_limit_h_max 19 _reflns_limit_k_min -24 _reflns_limit_k_max 24 _reflns_limit_l_min 0 _reflns_limit_l_max 37 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.57 _refine_diff_density_max 1.57 _refine_ls_number_reflns 22768 _refine_ls_number_restraints 180 _refine_ls_number_parameters 2215 #_refine_ls_R_factor_ref 0.0542 _refine_ls_wR_factor_ref 0.0566 _refine_ls_goodness_of_fit_ref 1.1064 #_reflns_number_all 36816 _refine_ls_R_factor_all 0.0940 _refine_ls_wR_factor_all 0.0730 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.0\s(I) _reflns_number_gt 22768 _refine_ls_R_factor_gt 0.0542 _refine_ls_wR_factor_gt 0.0566 _refine_ls_shift/su_max 0.048162 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 6.20 -0.146 3.58 1.07 -1.25 ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fih. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Ru1 Ru 0.79707(2) 0.419944(17) 0.123415(11) 0.0207 1.0000 Uani . . . . . . Ru2 Ru 1.16869(2) 0.421162(17) 0.346444(12) 0.0215 1.0000 Uani . . . . . . Ru3 Ru 0.72603(2) 0.090864(17) 0.381237(11) 0.0209 1.0000 Uani . . . . . . Ru4 Ru 0.35166(2) 0.078837(17) 0.160417(12) 0.0214 1.0000 Uani . . . . . . S1 S 0.94994(7) 0.40160(6) 0.20756(4) 0.0271 1.0000 Uani . . . . . . S2 S 1.02871(7) 0.40045(6) 0.26287(4) 0.0269 1.0000 Uani . . . . . . S3 S 0.57787(7) 0.10495(6) 0.29546(4) 0.0265 1.0000 Uani . . . . . . S4 S 0.49993(7) 0.10048(6) 0.24081(4) 0.0275 1.0000 Uani . . . . . . N1 N 0.8686(2) 0.49769(19) 0.08649(12) 0.0258 1.0000 Uani . . . . . . N2 N 0.9156(2) 0.36092(19) 0.11584(12) 0.0244 1.0000 Uani . . . . . . N3 N 0.7758(2) 0.32035(19) 0.15963(13) 0.0264 1.0000 Uani . . . . . . N4 N 0.7479(2) 0.3898(2) 0.06557(13) 0.0276 1.0000 Uani . . . . . . N5 N 0.6731(2) 0.47537(19) 0.12231(13) 0.0262 1.0000 Uani . . . . . . N6 N 0.7938(2) 0.47260(18) 0.18354(13) 0.0248 1.0000 Uani . . . . . . N7 N 1.1590(2) 0.47196(18) 0.27539(13) 0.0237 1.0000 Uani . . . . . . N8 N 1.2710(2) 0.47885(19) 0.33941(14) 0.0261 1.0000 Uani . . . . . . N9 N 1.2246(2) 0.3935(2) 0.41173(13) 0.0291 1.0000 Uani . . . . . . N10 N 1.2268(2) 0.32033(18) 0.33121(13) 0.0260 1.0000 Uani . . . . . . N11 N 1.0690(2) 0.36283(19) 0.36259(12) 0.0231 1.0000 Uani . . . . . . N12 N 1.0685(2) 0.5004(2) 0.36482(13) 0.0281 1.0000 Uani . . . . . . N101 N 0.6541(2) 0.0114(2) 0.41493(13) 0.0269 1.0000 Uani . . . . . . N102 N 0.6060(2) 0.14865(19) 0.38722(12) 0.0240 1.0000 Uani . . . . . . N103 N 0.7463(2) 0.19074(19) 0.34497(13) 0.0255 1.0000 Uani . . . . . . N104 N 0.7717(2) 0.1231(2) 0.43987(13) 0.0284 1.0000 Uani . . . . . . N105 N 0.8503(2) 0.03691(19) 0.38496(13) 0.0260 1.0000 Uani . . . . . . N106 N 0.7344(2) 0.03718(18) 0.32173(13) 0.0247 1.0000 Uani . . . . . . N107 N 0.3676(2) 0.02938(18) 0.23158(12) 0.0236 1.0000 Uani . . . . . . N108 N 0.2491(2) 0.02201(19) 0.17064(13) 0.0248 1.0000 Uani . . . . . . N109 N 0.2898(2) 0.1067(2) 0.09704(14) 0.0301 1.0000 Uani . . . . . . N110 N 0.2988(2) 0.18055(19) 0.17596(13) 0.0272 1.0000 Uani . . . . . . N111 N 0.4532(2) 0.13471(19) 0.14169(12) 0.0235 1.0000 Uani . . . . . . N112 N 0.4464(2) -0.00164(19) 0.13882(13) 0.0255 1.0000 Uani . . . . . . N501 N 0.9717(5) 0.2347(4) -0.0063(3) 0.0832 1.0000 Uani . . . . . . N502 N 0.5315(5) 0.2489(4) 0.5140(3) 0.0768 1.0000 Uani . . . . . . N503 N 0.5199(5) 0.6812(4) 0.2396(4) 0.0999 1.0000 Uani . . . . . . N504 N 0.4985(5) 0.8966(5) -0.0073(3) 0.0875 1.0000 Uani . . . . . . N505 N 0.6865(6) 0.7220(4) 0.0985(3) 0.0905 1.0000 Uani . . . . . . N506 N 1.0039(6) 0.3924(7) 0.4956(3) 0.1295 1.0000 Uani . . . . . . N507 N 0.9239(6) 0.6288(4) 0.1727(3) 0.1048 1.0000 Uani . . . . . . N508 N 0.9285(7) 0.7959(6) 0.2514(4) 0.1391 1.0000 Uani . . . . . . N509 N 0.5767(8) 0.8722(6) 0.2398(4) 0.1216 1.0000 Uani . . . . . . C1 C 0.8396(3) 0.5692(2) 0.07360(17) 0.0334 1.0000 Uani . . . . . . C2 C 0.8954(4) 0.6161(3) 0.0517(2) 0.0472 1.0000 Uani . . . . . . C3 C 0.9835(4) 0.5899(3) 0.0431(2) 0.0494 1.0000 Uani . . . . . . C4 C 1.0147(4) 0.5176(3) 0.05547(18) 0.0396 1.0000 Uani . . . . . . C5 C 0.9550(3) 0.4719(3) 0.07719(15) 0.0295 1.0000 Uani . . . . . . C6 C 0.9810(3) 0.3931(3) 0.09164(15) 0.0287 1.0000 Uani . . . . . . C7 C 1.0613(3) 0.3513(3) 0.08177(19) 0.0425 1.0000 Uani . . . . . . C8 C 1.0727(3) 0.2773(3) 0.0975(2) 0.0452 1.0000 Uani . . . . . . C9 C 1.0048(3) 0.2452(3) 0.12255(19) 0.0404 1.0000 Uani . . . . . . C10 C 0.9259(3) 0.2893(3) 0.13112(16) 0.0295 1.0000 Uani . . . . . . C11 C 0.8455(3) 0.2655(2) 0.15652(16) 0.0297 1.0000 Uani . . . . . . C12 C 0.8404(4) 0.1945(3) 0.1762(2) 0.0409 1.0000 Uani . . . . . . C13 C 0.7626(4) 0.1796(3) 0.2017(2) 0.0504 1.0000 Uani . . . . . . C14 C 0.6945(4) 0.2339(3) 0.20571(19) 0.0422 1.0000 Uani . . . . . . C15 C 0.7017(3) 0.3042(3) 0.18395(17) 0.0326 1.0000 Uani . . . . . . C16 C 0.7898(3) 0.3471(3) 0.03629(18) 0.0370 1.0000 Uani . . . . . . C17 C 0.7477(4) 0.3260(4) 0.0001(2) 0.0510 1.0000 Uani . . . . . . C18 C 0.6564(4) 0.3495(4) -0.0057(2) 0.0546 1.0000 Uani . . . . . . C19 C 0.6121(4) 0.3943(3) 0.0237(2) 0.0456 1.0000 Uani . . . . . . C20 C 0.6583(3) 0.4150(3) 0.05829(16) 0.0310 1.0000 Uani . . . . . . C21 C 0.6177(3) 0.4653(2) 0.08944(16) 0.0273 1.0000 Uani . . . . . . C22 C 0.5310(3) 0.5037(3) 0.08683(18) 0.0359 1.0000 Uani . . . . . . C23 C 0.5055(3) 0.5521(3) 0.1178(2) 0.0391 1.0000 Uani . . . . . . C24 C 0.5636(3) 0.5621(3) 0.15094(18) 0.0339 1.0000 Uani . . . . . . C25 C 0.6479(3) 0.5210(2) 0.15329(16) 0.0283 1.0000 Uani . . . . . . C26 C 0.7156(3) 0.5189(2) 0.18827(16) 0.0286 1.0000 Uani . . . . . . C27 C 0.7004(3) 0.5573(3) 0.22519(19) 0.0402 1.0000 Uani . . . . . . C28 C 0.7651(4) 0.5503(3) 0.2589(2) 0.0448 1.0000 Uani . . . . . . C29 C 0.8448(3) 0.5054(3) 0.25378(18) 0.0367 1.0000 Uani . . . . . . C30 C 0.8555(3) 0.4670(2) 0.21641(15) 0.0265 1.0000 Uani . . . . . . C31 C 1.1014(3) 0.4655(2) 0.24279(16) 0.0260 1.0000 Uani . . . . . . C32 C 1.1012(3) 0.5035(3) 0.19777(18) 0.0368 1.0000 Uani . . . . . . C33 C 1.1653(4) 0.5487(3) 0.1854(2) 0.0457 1.0000 Uani . . . . . . C34 C 1.2264(3) 0.5554(3) 0.21804(19) 0.0405 1.0000 Uani . . . . . . C35 C 1.2216(3) 0.5179(2) 0.26290(17) 0.0282 1.0000 Uani . . . . . . C36 C 1.2837(3) 0.5227(2) 0.29923(18) 0.0304 1.0000 Uani . . . . . . C37 C 1.3506(3) 0.5669(3) 0.2955(2) 0.0384 1.0000 Uani . . . . . . C38 C 1.4054(3) 0.5634(3) 0.3329(2) 0.0444 1.0000 Uani . . . . . . C39 C 1.3923(3) 0.5180(3) 0.3735(2) 0.0408 1.0000 Uani . . . . . . C40 C 1.3230(3) 0.4756(2) 0.37599(18) 0.0315 1.0000 Uani . . . . . . C41 C 1.2985(3) 0.4257(3) 0.41676(17) 0.0322 1.0000 Uani . . . . . . C42 C 1.3458(4) 0.4104(3) 0.4580(2) 0.0445 1.0000 Uani . . . . . . C43 C 1.3179(4) 0.3631(4) 0.4946(2) 0.0520 1.0000 Uani . . . . . . C44 C 1.2438(4) 0.3295(4) 0.4892(2) 0.0506 1.0000 Uani . . . . . . C45 C 1.1991(3) 0.3464(3) 0.44760(18) 0.0403 1.0000 Uani . . . . . . C46 C 1.3087(3) 0.3028(3) 0.31331(16) 0.0325 1.0000 Uani . . . . . . C47 C 1.3393(3) 0.2339(3) 0.30379(18) 0.0393 1.0000 Uani . . . . . . C48 C 1.2848(4) 0.1801(3) 0.31296(19) 0.0427 1.0000 Uani . . . . . . C49 C 1.2001(3) 0.1973(2) 0.33252(18) 0.0379 1.0000 Uani . . . . . . C50 C 1.1724(3) 0.2669(2) 0.34113(15) 0.0286 1.0000 Uani . . . . . . C51 C 1.0836(3) 0.2911(2) 0.36091(15) 0.0269 1.0000 Uani . . . . . . C52 C 1.0175(3) 0.2481(2) 0.37647(18) 0.0336 1.0000 Uani . . . . . . C53 C 0.9376(3) 0.2807(3) 0.39352(17) 0.0340 1.0000 Uani . . . . . . C54 C 0.9232(3) 0.3552(3) 0.39499(17) 0.0331 1.0000 Uani . . . . . . C55 C 0.9909(3) 0.3960(2) 0.37939(15) 0.0257 1.0000 Uani . . . . . . C56 C 0.9893(3) 0.4738(2) 0.37813(16) 0.0265 1.0000 Uani . . . . . . C57 C 0.9138(3) 0.5209(3) 0.3893(2) 0.0388 1.0000 Uani . . . . . . C58 C 0.9185(4) 0.5936(3) 0.3868(2) 0.0468 1.0000 Uani . . . . . . C59 C 0.9988(4) 0.6197(3) 0.3736(2) 0.0466 1.0000 Uani . . . . . . C60 C 1.0720(3) 0.5711(2) 0.36299(19) 0.0362 1.0000 Uani . . . . . . C101 C 0.6809(3) -0.0599(2) 0.42452(17) 0.0336 1.0000 Uani . . . . . . C102 C 0.6240(4) -0.1100(3) 0.4418(2) 0.0411 1.0000 Uani . . . . . . C103 C 0.5350(4) -0.0844(3) 0.4506(2) 0.0431 1.0000 Uani . . . . . . C104 C 0.5058(3) -0.0103(3) 0.44147(17) 0.0348 1.0000 Uani . . . . . . C105 C 0.5662(3) 0.0368(2) 0.42362(15) 0.0270 1.0000 Uani . . . . . . C106 C 0.5408(3) 0.1161(2) 0.41140(15) 0.0251 1.0000 Uani . . . . . . C107 C 0.4605(3) 0.1571(3) 0.42174(16) 0.0332 1.0000 Uani . . . . . . C108 C 0.4496(3) 0.2314(3) 0.40723(19) 0.0376 1.0000 Uani . . . . . . C109 C 0.5173(3) 0.2646(3) 0.38275(17) 0.0352 1.0000 Uani . . . . . . C110 C 0.5963(3) 0.2208(2) 0.37293(15) 0.0263 1.0000 Uani . . . . . . C111 C 0.6753(3) 0.2447(2) 0.34740(15) 0.0263 1.0000 Uani . . . . . . C112 C 0.6788(3) 0.3155(2) 0.32602(18) 0.0362 1.0000 Uani . . . . . . C113 C 0.7555(4) 0.3311(3) 0.3001(2) 0.0431 1.0000 Uani . . . . . . C114 C 0.8252(3) 0.2766(3) 0.29743(19) 0.0386 1.0000 Uani . . . . . . C115 C 0.8196(3) 0.2070(3) 0.32017(17) 0.0318 1.0000 Uani . . . . . . C116 C 0.7280(3) 0.1686(3) 0.46718(18) 0.0388 1.0000 Uani . . . . . . C117 C 0.7695(4) 0.1940(4) 0.5020(2) 0.0497 1.0000 Uani . . . . . . C118 C 0.8607(4) 0.1721(3) 0.5086(2) 0.0459 1.0000 Uani . . . . . . C119 C 0.9063(3) 0.1237(3) 0.48226(18) 0.0373 1.0000 Uani . . . . . . C120 C 0.8602(3) 0.0991(2) 0.44805(16) 0.0281 1.0000 Uani . . . . . . C121 C 0.9028(3) 0.0467(2) 0.41867(16) 0.0282 1.0000 Uani . . . . . . C122 C 0.9888(3) 0.0075(3) 0.42421(18) 0.0356 1.0000 Uani . . . . . . C123 C 1.0174(3) -0.0414(3) 0.39436(19) 0.0383 1.0000 Uani . . . . . . C124 C 0.9627(3) -0.0510(2) 0.35946(19) 0.0349 1.0000 Uani . . . . . . C125 C 0.8791(3) -0.0090(2) 0.35499(16) 0.0279 1.0000 Uani . . . . . . C126 C 0.8143(3) -0.0081(2) 0.31842(16) 0.0284 1.0000 Uani . . . . . . C127 C 0.8321(3) -0.0483(2) 0.28225(18) 0.0350 1.0000 Uani . . . . . . C128 C 0.7692(4) -0.0440(3) 0.2485(2) 0.0418 1.0000 Uani . . . . . . C129 C 0.6878(3) 0.0009(3) 0.25150(18) 0.0359 1.0000 Uani . . . . . . C130 C 0.6746(3) 0.0403(2) 0.28854(15) 0.0264 1.0000 Uani . . . . . . C131 C 0.4270(3) 0.0362(2) 0.26290(15) 0.0250 1.0000 Uani . . . . . . C132 C 0.4289(3) -0.0004(3) 0.30842(17) 0.0348 1.0000 Uani . . . . . . C133 C 0.3644(4) -0.0435(3) 0.32257(18) 0.0387 1.0000 Uani . . . . . . C134 C 0.3013(3) -0.0508(2) 0.29127(16) 0.0328 1.0000 Uani . . . . . . C135 C 0.3040(3) -0.0153(2) 0.24613(16) 0.0266 1.0000 Uani . . . . . . C136 C 0.2393(3) -0.0217(2) 0.21143(16) 0.0266 1.0000 Uani . . . . . . C137 C 0.1732(3) -0.0664(2) 0.21680(19) 0.0339 1.0000 Uani . . . . . . C138 C 0.1154(3) -0.0632(3) 0.1805(2) 0.0425 1.0000 Uani . . . . . . C139 C 0.1248(3) -0.0181(3) 0.13958(19) 0.0381 1.0000 Uani . . . . . . C140 C 0.1933(3) 0.0249(2) 0.13519(17) 0.0301 1.0000 Uani . . . . . . C141 C 0.2145(3) 0.0746(3) 0.09388(17) 0.0320 1.0000 Uani . . . . . . C142 C 0.1625(3) 0.0913(3) 0.05404(19) 0.0411 1.0000 Uani . . . . . . C143 C 0.1883(4) 0.1387(4) 0.0170(2) 0.0489 1.0000 Uani . . . . . . C144 C 0.2626(4) 0.1728(4) 0.02075(19) 0.0478 1.0000 Uani . . . . . . C145 C 0.3114(3) 0.1555(3) 0.06068(17) 0.0365 1.0000 Uani . . . . . . C146 C 0.2174(3) 0.2002(2) 0.19417(17) 0.0319 1.0000 Uani . . . . . . C147 C 0.1891(3) 0.2707(3) 0.2030(2) 0.0418 1.0000 Uani . . . . . . C148 C 0.2445(4) 0.3217(3) 0.1924(2) 0.0458 1.0000 Uani . . . . . . C149 C 0.3288(4) 0.3032(2) 0.17312(18) 0.0370 1.0000 Uani . . . . . . C150 C 0.3543(3) 0.2320(2) 0.16514(15) 0.0287 1.0000 Uani . . . . . . C151 C 0.4417(3) 0.2066(2) 0.14463(15) 0.0267 1.0000 Uani . . . . . . C152 C 0.5092(3) 0.2477(2) 0.12842(17) 0.0325 1.0000 Uani . . . . . . C153 C 0.5870(3) 0.2131(3) 0.10995(18) 0.0363 1.0000 Uani . . . . . . C154 C 0.5974(3) 0.1394(3) 0.10787(17) 0.0335 1.0000 Uani . . . . . . C155 C 0.5281(3) 0.1006(2) 0.12363(15) 0.0272 1.0000 Uani . . . . . . C156 C 0.5261(3) 0.0231(2) 0.12349(15) 0.0261 1.0000 Uani . . . . . . C157 C 0.5973(3) -0.0247(3) 0.1093(2) 0.0390 1.0000 Uani . . . . . . C158 C 0.5886(4) -0.0972(3) 0.1102(2) 0.0479 1.0000 Uani . . . . . . C159 C 0.5086(4) -0.1212(3) 0.1253(2) 0.0449 1.0000 Uani . . . . . . C160 C 0.4391(3) -0.0720(3) 0.13956(18) 0.0338 1.0000 Uani . . . . . . C501 C 0.9410(4) 0.1871(4) -0.0154(3) 0.0605 1.0000 Uani . . . . . . C502 C 0.9000(5) 0.1270(4) -0.0281(3) 0.0767 1.0000 Uani . . . . . . C503 C 0.5513(4) 0.2957(3) 0.5298(3) 0.0554 1.0000 Uani . . . . . . C504 C 0.5763(6) 0.3557(4) 0.5497(4) 0.0838 1.0000 Uani . . . . . . C505 C 0.4663(4) 0.7277(3) 0.2449(3) 0.0585 1.0000 Uani . . . . . . C506 C 0.3976(5) 0.7862(4) 0.2523(3) 0.0703 1.0000 Uani . . . . . . C507 C 0.4332(5) 0.9230(4) 0.0065(2) 0.0607 1.0000 Uani . . . . . . C508 C 0.3487(5) 0.9565(5) 0.0236(3) 0.0763 1.0000 Uani . . . . . . C509 C 0.6247(6) 0.7199(4) 0.0778(3) 0.0694 1.0000 Uani . . . . . . C510 C 0.5466(5) 0.7189(5) 0.0518(4) 0.0893 1.0000 Uani . . . . . . C511 C 0.9367(6) 0.4170(5) 0.5072(3) 0.0804 1.0000 Uani . . . . . . C512 C 0.8506(6) 0.4492(7) 0.5220(3) 0.0988 1.0000 Uani . . . . . . C513 C 0.9215(6) 0.6850(5) 0.1529(3) 0.0751 1.0000 Uani . . . . . . C514 C 0.9134(10) 0.7579(5) 0.1278(4) 0.1162 1.0000 Uani . . . . . . C515 C 0.9944(6) 0.7599(5) 0.2476(3) 0.0848 1.0000 Uani . . . . . . C516 C 1.0762(6) 0.7116(6) 0.2416(3) 0.0956 1.0000 Uani . . . . . . C517 C 0.6337(9) 0.8293(7) 0.2291(4) 0.0980 1.0000 Uani . . . . . . C518 C 0.7044(9) 0.7747(8) 0.2153(5) 0.1261 1.0000 Uani . . . . . . C601 C 0.8998(5) 0.7859(4) 0.4307(3) 0.0783 1.0000 Uani . . . . . . C602 C 0.8501(5) 0.7915(3) 0.3881(3) 0.0649 1.0000 Uani . . . . . . C604 C 0.7232(7) 0.7615(5) 0.3550(3) 0.0930 1.0000 Uani . . . . . . C605 C 0.6428(8) 0.7236(6) 0.3669(4) 0.1085 1.0000 Uani . . . . . . O603 O 0.7749(3) 0.7561(3) 0.39601(18) 0.0640 1.0000 Uani . . . . . . P1 P 0.03373(8) 0.09845(7) 0.26479(5) 0.0359 1.0000 Uani . . . . . . P2 P 0.77761(9) -0.06278(9) 0.54638(5) 0.0462 1.0000 Uani . . . . . . P3 P 0.48445(9) 0.40875(7) 0.23893(5) 0.0371 1.0000 Uani . . . . . . P4 P 0.71572(10) 0.25206(8) -0.12884(6) 0.0448 1.0000 Uani . . . . . . P5 P 0.20087(10) 0.76018(8) 0.36020(5) 0.0433 1.0000 Uani . . . . . . P6 P 0.64805(10) 0.47545(10) 0.41552(7) 0.0573 1.0000 Uani . . . . . . P7 P 1.13449(10) 0.01306(11) -0.09534(8) 0.0654 1.0000 Uani D U . . . . P8 P 0.68773(13) 0.59300(16) -0.04167(7) 0.0933 1.0000 Uani D U . . . . F1 F 0.0182(2) 0.10227(17) 0.31919(11) 0.0443 1.0000 Uani . . . . . . F2 F 0.0494(2) 0.09728(18) 0.21003(11) 0.0465 1.0000 Uani . . . . . . F3 F 0.0232(2) 0.18548(16) 0.25500(12) 0.0496 1.0000 Uani . . . . . . F4 F 0.0444(2) 0.01173(17) 0.27406(12) 0.0557 1.0000 Uani . . . . . . F5 F -0.0715(2) 0.1011(2) 0.25907(12) 0.0526 1.0000 Uani . . . . . . F6 F 0.1393(2) 0.09464(19) 0.27059(12) 0.0494 1.0000 Uani . . . . . . F11 F 0.8400(2) -0.0577(2) 0.50027(15) 0.0728 1.0000 Uani . . . . . . F12 F 0.7149(2) -0.0676(3) 0.59231(13) 0.0682 1.0000 Uani . . . . . . F13 F 0.7480(3) -0.1365(2) 0.53499(18) 0.0790 1.0000 Uani . . . . . . F14 F 0.8059(3) 0.0111(2) 0.55730(17) 0.0719 1.0000 Uani . . . . . . F15 F 0.8601(2) -0.1075(2) 0.57499(15) 0.0756 1.0000 Uani . . . . . . F16 F 0.6947(2) -0.0175(2) 0.51748(12) 0.0617 1.0000 Uani . . . . . . F21 F 0.4703(2) 0.41087(17) 0.29373(11) 0.0462 1.0000 Uani . . . . . . F22 F 0.4992(2) 0.40462(17) 0.18448(11) 0.0459 1.0000 Uani . . . . . . F23 F 0.4653(3) 0.49549(17) 0.22850(12) 0.0565 1.0000 Uani . . . . . . F24 F 0.5032(2) 0.32145(16) 0.24892(12) 0.0492 1.0000 Uani . . . . . . F25 F 0.3798(2) 0.40641(19) 0.23454(12) 0.0510 1.0000 Uani . . . . . . F26 F 0.5888(2) 0.41246(19) 0.24310(12) 0.0520 1.0000 Uani . . . . . . F31 F 0.6992(4) 0.2266(3) -0.07495(15) 0.0816 1.0000 Uani . . . . . . F32 F 0.7311(4) 0.2797(3) -0.18241(16) 0.0893 1.0000 Uani . . . . . . F33 F 0.7177(4) 0.1727(3) -0.1387(2) 0.1089 1.0000 Uani . . . . . . F34 F 0.7064(4) 0.3338(2) -0.11976(19) 0.1003 1.0000 Uani . . . . . . F35 F 0.6104(3) 0.2630(4) -0.1363(2) 0.1123 1.0000 Uani . . . . . . F36 F 0.8182(3) 0.2418(4) -0.1211(3) 0.1217 1.0000 Uani . . . . . . F41 F 0.2036(5) 0.7185(3) 0.41237(17) 0.1052 1.0000 Uani . . . . . . F42 F 0.2015(3) 0.8016(2) 0.30886(14) 0.0750 1.0000 Uani . . . . . . F43 F 0.2023(4) 0.8346(3) 0.3792(2) 0.1035 1.0000 Uani . . . . . . F44 F 0.2033(4) 0.6859(2) 0.34152(18) 0.0869 1.0000 Uani . . . . . . F45 F 0.0965(3) 0.7695(3) 0.3618(3) 0.1224 1.0000 Uani . . . . . . F46 F 0.3074(3) 0.7501(3) 0.3587(2) 0.0923 1.0000 Uani . . . . . . F51 F 0.5842(3) 0.4235(3) 0.4009(2) 0.0959 1.0000 Uani . . . . . . F52 F 0.7127(3) 0.5273(3) 0.4305(2) 0.0956 1.0000 Uani . . . . . . F53 F 0.5925(3) 0.5432(3) 0.3860(2) 0.0900 1.0000 Uani . . . . . . F54 F 0.7057(4) 0.4089(4) 0.4454(2) 0.1175 1.0000 Uani . . . . . . F55 F 0.5830(3) 0.4906(3) 0.4577(2) 0.1052 1.0000 Uani . . . . . . F56 F 0.7133(3) 0.4622(3) 0.37218(18) 0.0924 1.0000 Uani . . . . . . F61 F 1.0713(3) -0.0465(3) -0.0882(2) 0.1406 1.0000 Uani D U . . . . F62 F 1.1971(3) 0.0740(3) -0.0982(3) 0.1457 1.0000 Uani D U . . . . F63 F 1.2085(2) -0.0422(3) -0.06606(18) 0.1002 1.0000 Uani D U . . . . F64 F 1.0616(3) 0.0690(3) -0.1223(2) 0.1282 1.0000 Uani D U . . . . F65 F 1.1790(5) -0.0124(4) -0.13965(18) 0.1637 1.0000 Uani D U . . . . F66 F 1.0945(5) 0.0365(4) -0.0470(2) 0.1749 1.0000 Uani D U . . . . F81 F 0.7682(6) 0.5379(5) -0.0298(4) 0.0824 0.5000 Uani D U . . . . F82 F 0.6031(6) 0.6609(6) -0.0512(4) 0.1342 0.5000 Uani D U . . . . F83 F 0.7127(7) 0.6411(5) -0.0026(3) 0.1133 0.5000 Uani D U . . . . F84 F 0.6552(7) 0.5611(7) -0.0814(3) 0.1426 0.5000 Uani D U . . . . F85 F 0.7430(6) 0.6454(7) -0.0776(3) 0.1440 0.5000 Uani D U . . . . F86 F 0.6243(6) 0.5565(5) -0.0051(3) 0.0771 0.5000 Uani D U . . . . F91 F 0.7717(6) 0.5388(5) -0.0156(3) 0.0656 0.5000 Uani D U . . . . F92 F 0.6092(6) 0.6326(6) -0.0710(4) 0.1558 0.5000 Uani D U . . . . F93 F 0.7274(7) 0.6571(4) -0.0327(4) 0.1087 0.5000 Uani D U . . . . F94 F 0.6583(6) 0.5146(4) -0.0525(3) 0.1196 0.5000 Uani D U . . . . F95 F 0.7486(6) 0.5870(5) -0.0891(2) 0.0853 0.5000 Uani D U . . . . F96 F 0.6332(7) 0.5829(6) 0.0039(3) 0.1133 0.5000 Uani D U . . . . H11 H 0.7783 0.5877 0.0798 0.0400 1.0000 Uiso R . . . . . H21 H 0.8731 0.6666 0.0425 0.0566 1.0000 Uiso R . . . . . H31 H 1.0232 0.6224 0.0283 0.0603 1.0000 Uiso R . . . . . H41 H 1.0759 0.4987 0.0494 0.0486 1.0000 Uiso R . . . . . H71 H 1.1081 0.3735 0.0644 0.0495 1.0000 Uiso R . . . . . H81 H 1.1279 0.2479 0.0910 0.0518 1.0000 Uiso R . . . . . H91 H 1.0123 0.1939 0.1336 0.0461 1.0000 Uiso R . . . . . H121 H 0.8887 0.1564 0.1725 0.0479 1.0000 Uiso R . . . . . H131 H 0.7578 0.1309 0.2164 0.0594 1.0000 Uiso R . . . . . H141 H 0.6415 0.2240 0.2234 0.0508 1.0000 Uiso R . . . . . H151 H 0.6525 0.3421 0.1863 0.0390 1.0000 Uiso R . . . . . H161 H 0.8523 0.3300 0.0405 0.0443 1.0000 Uiso R . . . . . H171 H 0.7808 0.2960 -0.0204 0.0621 1.0000 Uiso R . . . . . H181 H 0.6250 0.3346 -0.0298 0.0672 1.0000 Uiso R . . . . . H191 H 0.5493 0.4112 0.0202 0.0551 1.0000 Uiso R . . . . . H221 H 0.4902 0.4965 0.0641 0.0412 1.0000 Uiso R . . . . . H231 H 0.4465 0.5793 0.1163 0.0439 1.0000 Uiso R . . . . . H241 H 0.5461 0.5967 0.1719 0.0388 1.0000 Uiso R . . . . . H271 H 0.6451 0.5890 0.2278 0.0481 1.0000 Uiso R . . . . . H281 H 0.7546 0.5762 0.2850 0.0549 1.0000 Uiso R . . . . . H291 H 0.8917 0.5008 0.2757 0.0444 1.0000 Uiso R . . . . . H321 H 1.0575 0.4984 0.1759 0.0425 1.0000 Uiso R . . . . . H331 H 1.1676 0.5750 0.1546 0.0525 1.0000 Uiso R . . . . . H341 H 1.2721 0.5860 0.2098 0.0470 1.0000 Uiso R . . . . . H371 H 1.3587 0.5994 0.2674 0.0467 1.0000 Uiso R . . . . . H381 H 1.4529 0.5928 0.3305 0.0555 1.0000 Uiso R . . . . . H391 H 1.4300 0.5155 0.3996 0.0503 1.0000 Uiso R . . . . . H421 H 1.3980 0.4330 0.4608 0.0537 1.0000 Uiso R . . . . . H431 H 1.3493 0.3535 0.5234 0.0608 1.0000 Uiso R . . . . . H441 H 1.2238 0.2952 0.5139 0.0595 1.0000 Uiso R . . . . . H451 H 1.1474 0.3235 0.4442 0.0478 1.0000 Uiso R . . . . . H461 H 1.3474 0.3396 0.3070 0.0371 1.0000 Uiso R . . . . . H471 H 1.3983 0.2232 0.2908 0.0446 1.0000 Uiso R . . . . . H481 H 1.3049 0.1319 0.3061 0.0483 1.0000 Uiso R . . . . . H491 H 1.1614 0.1606 0.3399 0.0438 1.0000 Uiso R . . . . . H521 H 1.0274 0.1967 0.3754 0.0398 1.0000 Uiso R . . . . . H531 H 0.8915 0.2517 0.4044 0.0409 1.0000 Uiso R . . . . . H541 H 0.8674 0.3779 0.4066 0.0394 1.0000 Uiso R . . . . . H571 H 0.8588 0.5024 0.3987 0.0460 1.0000 Uiso R . . . . . H581 H 0.8668 0.6263 0.3942 0.0556 1.0000 Uiso R . . . . . H591 H 1.0033 0.6706 0.3718 0.0554 1.0000 Uiso R . . . . . H601 H 1.1275 0.5891 0.3539 0.0440 1.0000 Uiso R . . . . . H1011 H 0.7428 -0.0776 0.4193 0.0388 1.0000 Uiso R . . . . . H1021 H 0.6458 -0.1611 0.4474 0.0482 1.0000 Uiso R . . . . . H1031 H 0.4941 -0.1175 0.4628 0.0524 1.0000 Uiso R . . . . . H1041 H 0.4445 0.0084 0.4474 0.0421 1.0000 Uiso R . . . . . H1071 H 0.4135 0.1345 0.4386 0.0395 1.0000 Uiso R . . . . . H1081 H 0.3944 0.2605 0.4141 0.0440 1.0000 Uiso R . . . . . H1091 H 0.5099 0.3162 0.3730 0.0408 1.0000 Uiso R . . . . . H1121 H 0.6294 0.3531 0.3289 0.0426 1.0000 Uiso R . . . . . H1131 H 0.7591 0.3794 0.2845 0.0512 1.0000 Uiso R . . . . . H1141 H 0.8782 0.2867 0.2797 0.0463 1.0000 Uiso R . . . . . H1151 H 0.8694 0.1695 0.3181 0.0376 1.0000 Uiso R . . . . . H1161 H 0.6653 0.1844 0.4624 0.0466 1.0000 Uiso R . . . . . H1171 H 0.7357 0.2259 0.5212 0.0597 1.0000 Uiso R . . . . . H1181 H 0.8913 0.1909 0.5313 0.0553 1.0000 Uiso R . . . . . H1191 H 0.9688 0.1068 0.4871 0.0437 1.0000 Uiso R . . . . . H1221 H 1.0267 0.0147 0.4483 0.0406 1.0000 Uiso R . . . . . H1231 H 1.0760 -0.0692 0.3977 0.0429 1.0000 Uiso R . . . . . H1241 H 0.9821 -0.0858 0.3389 0.0400 1.0000 Uiso R . . . . . H1271 H 0.8883 -0.0793 0.2806 0.0413 1.0000 Uiso R . . . . . H1281 H 0.7814 -0.0716 0.2233 0.0507 1.0000 Uiso R . . . . . H1291 H 0.6426 0.0045 0.2288 0.0436 1.0000 Uiso R . . . . . H1321 H 0.4745 0.0047 0.3293 0.0407 1.0000 Uiso R . . . . . H1331 H 0.3630 -0.0684 0.3538 0.0453 1.0000 Uiso R . . . . . H1341 H 0.2554 -0.0806 0.3009 0.0390 1.0000 Uiso R . . . . . H1371 H 0.1674 -0.0990 0.2451 0.0407 1.0000 Uiso R . . . . . H1381 H 0.0683 -0.0930 0.1841 0.0522 1.0000 Uiso R . . . . . H1391 H 0.0849 -0.0163 0.1145 0.0460 1.0000 Uiso R . . . . . H1421 H 0.1089 0.0698 0.0526 0.0490 1.0000 Uiso R . . . . . H1431 H 0.1551 0.1482 -0.0112 0.0567 1.0000 Uiso R . . . . . H1441 H 0.2799 0.2079 -0.0042 0.0561 1.0000 Uiso R . . . . . H1451 H 0.3630 0.1791 0.0629 0.0434 1.0000 Uiso R . . . . . H1461 H 0.1775 0.1644 0.2013 0.0368 1.0000 Uiso R . . . . . H1471 H 0.1309 0.2831 0.2165 0.0487 1.0000 Uiso R . . . . . H1481 H 0.2255 0.3706 0.1982 0.0526 1.0000 Uiso R . . . . . H1491 H 0.3686 0.3389 0.1655 0.0438 1.0000 Uiso R . . . . . H1521 H 0.5022 0.2989 0.1300 0.0382 1.0000 Uiso R . . . . . H1531 H 0.6341 0.2407 0.0984 0.0436 1.0000 Uiso R . . . . . H1541 H 0.6519 0.1154 0.0957 0.0399 1.0000 Uiso R . . . . . H1571 H 0.6525 -0.0073 0.0989 0.0459 1.0000 Uiso R . . . . . H1581 H 0.6377 -0.1305 0.1006 0.0564 1.0000 Uiso R . . . . . H1591 H 0.5010 -0.1712 0.1257 0.0544 1.0000 Uiso R . . . . . H1601 H 0.3840 -0.0891 0.1504 0.0410 1.0000 Uiso R . . . . . H5021 H 0.9201 0.0830 -0.0078 0.0917 1.0000 Uiso R . . . . . H5022 H 0.9168 0.1208 -0.0596 0.0917 1.0000 Uiso R . . . . . H5023 H 0.8360 0.1378 -0.0255 0.0917 1.0000 Uiso R . . . . . H5041 H 0.5911 0.3398 0.5817 0.1013 1.0000 Uiso R . . . . . H5042 H 0.6274 0.3724 0.5330 0.1013 1.0000 Uiso R . . . . . H5043 H 0.5273 0.3947 0.5476 0.1013 1.0000 Uiso R . . . . . H5061 H 0.3940 0.8228 0.2254 0.0834 1.0000 Uiso R . . . . . H5062 H 0.4118 0.8068 0.2788 0.0834 1.0000 Uiso R . . . . . H5063 H 0.3411 0.7682 0.2577 0.0834 1.0000 Uiso R . . . . . H5081 H 0.3593 0.9844 0.0474 0.0913 1.0000 Uiso R . . . . . H5082 H 0.3173 0.9879 -0.0013 0.0913 1.0000 Uiso R . . . . . H5083 H 0.3134 0.9193 0.0363 0.0913 1.0000 Uiso R . . . . . H5101 H 0.5426 0.6701 0.0468 0.1043 1.0000 Uiso R . . . . . H5102 H 0.5502 0.7493 0.0224 0.1043 1.0000 Uiso R . . . . . H5103 H 0.4945 0.7370 0.0688 0.1043 1.0000 Uiso R . . . . . H5121 H 0.8242 0.4141 0.5437 0.1187 1.0000 Uiso R . . . . . H5122 H 0.8567 0.4908 0.5365 0.1187 1.0000 Uiso R . . . . . H5123 H 0.8128 0.4640 0.4956 0.1187 1.0000 Uiso R . . . . . H5141 H 0.9714 0.7688 0.1166 0.1375 1.0000 Uiso R . . . . . H5142 H 0.8888 0.7919 0.1482 0.1375 1.0000 Uiso R . . . . . H5143 H 0.8746 0.7617 0.1021 0.1375 1.0000 Uiso R . . . . . H5161 H 1.1257 0.7309 0.2524 0.1152 1.0000 Uiso R . . . . . H5162 H 1.0854 0.7070 0.2093 0.1152 1.0000 Uiso R . . . . . H5163 H 1.0716 0.6646 0.2591 0.1152 1.0000 Uiso R . . . . . H5181 H 0.7617 0.7903 0.2177 0.1533 1.0000 Uiso R . . . . . H5182 H 0.7022 0.7294 0.2353 0.1533 1.0000 Uiso R . . . . . H5183 H 0.6957 0.7683 0.1838 0.1533 1.0000 Uiso R . . . . . H6011 H 0.9513 0.8107 0.4243 0.0908 1.0000 Uiso R . . . . . H6012 H 0.8621 0.8076 0.4536 0.0908 1.0000 Uiso R . . . . . H6013 H 0.9189 0.7355 0.4421 0.0908 1.0000 Uiso R . . . . . H6021 H 0.8315 0.8420 0.3768 0.0750 1.0000 Uiso R . . . . . H6022 H 0.8883 0.7699 0.3653 0.0750 1.0000 Uiso R . . . . . H6041 H 0.7043 0.8118 0.3435 0.1079 1.0000 Uiso R . . . . . H6042 H 0.7589 0.7391 0.3317 0.1079 1.0000 Uiso R . . . . . H6051 H 0.6079 0.7272 0.3396 0.1336 1.0000 Uiso R . . . . . H6052 H 0.6072 0.7461 0.3903 0.1336 1.0000 Uiso R . . . . . H6053 H 0.6618 0.6733 0.3784 0.1336 1.0000 Uiso R . . . . . 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 Ru1 0.01607(15) 0.02155(15) 0.02296(17) -0.00029(12) 0.00193(12) -0.00141(11) Ru2 0.01591(15) 0.02097(15) 0.02677(17) -0.00143(12) 0.00222(12) -0.00302(11) Ru3 0.01552(15) 0.02154(15) 0.02373(17) -0.00026(12) 0.00303(12) -0.00077(11) Ru4 0.01537(15) 0.02262(16) 0.02517(17) -0.00160(12) 0.00189(12) -0.00207(11) S1 0.0235(5) 0.0304(5) 0.0268(5) -0.0044(4) -0.0023(4) -0.0004(4) S2 0.0249(5) 0.0277(5) 0.0271(5) 0.0024(4) -0.0029(4) -0.0061(4) S3 0.0245(5) 0.0267(5) 0.0276(5) -0.0049(4) -0.0013(4) -0.0006(4) S4 0.0276(5) 0.0279(5) 0.0264(5) 0.0014(4) -0.0029(4) -0.0075(4) N1 0.0275(18) 0.0241(17) 0.0252(18) 0.0004(14) 0.0014(14) -0.0068(14) N2 0.0185(16) 0.0314(18) 0.0222(17) -0.0035(14) 0.0023(13) -0.0012(13) N3 0.0233(17) 0.0267(17) 0.0288(19) -0.0041(14) 0.0027(14) -0.0028(14) N4 0.0251(18) 0.0303(18) 0.0255(18) 0.0001(15) -0.0009(14) -0.0009(14) N5 0.0164(16) 0.0243(17) 0.035(2) 0.0033(15) 0.0032(14) -0.0023(13) N6 0.0202(16) 0.0210(16) 0.0310(19) 0.0004(14) 0.0044(14) -0.0014(13) N7 0.0198(16) 0.0203(16) 0.0284(18) 0.0012(14) 0.0055(14) -0.0010(12) N8 0.0151(15) 0.0239(17) 0.039(2) -0.0059(15) 0.0013(15) -0.0005(13) N9 0.0210(17) 0.038(2) 0.0284(19) -0.0049(16) -0.0017(15) -0.0032(15) N10 0.0244(17) 0.0212(16) 0.0286(18) 0.0023(14) 0.0046(14) 0.0022(13) N11 0.0198(16) 0.0243(16) 0.0251(17) -0.0028(13) 0.0009(13) -0.0035(13) N12 0.0257(18) 0.0268(18) 0.033(2) -0.0080(15) 0.0034(15) -0.0052(14) N101 0.0240(17) 0.0282(18) 0.0266(18) -0.0016(14) 0.0061(14) -0.0019(14) N102 0.0195(16) 0.0271(17) 0.0248(18) -0.0047(14) 0.0020(14) -0.0009(13) N103 0.0227(17) 0.0247(17) 0.0276(18) -0.0001(14) 0.0026(14) -0.0031(13) N104 0.0245(18) 0.0318(19) 0.0271(19) 0.0019(15) -0.0022(15) -0.0046(15) N105 0.0213(17) 0.0260(17) 0.0283(19) 0.0012(14) 0.0058(15) -0.0017(13) N106 0.0231(17) 0.0212(16) 0.0283(18) 0.0008(14) 0.0048(14) -0.0042(13) N107 0.0222(16) 0.0199(16) 0.0269(18) -0.0006(13) 0.0043(14) -0.0007(13) N108 0.0169(15) 0.0242(17) 0.034(2) -0.0071(14) 0.0036(14) -0.0042(13) N109 0.0227(17) 0.033(2) 0.033(2) -0.0049(16) 0.0025(15) -0.0003(14) N110 0.0220(17) 0.0274(18) 0.0289(19) 0.0008(15) 0.0034(14) 0.0015(14) N111 0.0200(16) 0.0262(17) 0.0226(17) -0.0009(13) 0.0029(13) -0.0012(13) N112 0.0205(16) 0.0258(17) 0.0305(19) -0.0061(14) 0.0012(14) -0.0025(13) N501 0.062(4) 0.072(4) 0.112(6) -0.005(4) -0.014(4) -0.001(3) N502 0.081(4) 0.061(4) 0.093(5) -0.021(3) -0.006(4) -0.012(3) N503 0.072(4) 0.055(4) 0.173(8) -0.046(5) 0.026(5) 0.009(3) N504 0.080(5) 0.104(6) 0.068(4) -0.015(4) 0.006(4) 0.022(4) N505 0.088(5) 0.069(4) 0.116(7) -0.027(4) 0.011(5) -0.004(4) N506 0.090(6) 0.207(11) 0.072(5) -0.030(6) -0.002(4) 0.058(7) N507 0.106(6) 0.074(5) 0.121(7) 0.034(5) -0.012(5) -0.016(4) N508 0.134(8) 0.122(8) 0.157(10) -0.069(7) 0.010(7) 0.047(6) N509 0.134(9) 0.104(7) 0.142(9) -0.043(7) 0.017(7) -0.048(6) C1 0.038(2) 0.029(2) 0.033(2) -0.0017(18) 0.0018(19) -0.0072(18) C2 0.059(3) 0.037(3) 0.046(3) 0.005(2) 0.002(3) -0.018(2) C3 0.053(3) 0.053(3) 0.045(3) 0.004(3) 0.008(3) -0.033(3) C4 0.036(3) 0.050(3) 0.035(3) -0.002(2) 0.009(2) -0.021(2) C5 0.026(2) 0.037(2) 0.027(2) -0.0029(18) 0.0033(17) -0.0107(18) C6 0.0205(19) 0.041(2) 0.025(2) -0.0042(18) 0.0034(16) -0.0066(17) C7 0.021(2) 0.059(3) 0.042(3) -0.003(2) 0.009(2) 0.002(2) C8 0.030(2) 0.057(3) 0.043(3) -0.005(2) 0.005(2) 0.012(2) C9 0.035(3) 0.036(3) 0.043(3) -0.001(2) 0.000(2) 0.011(2) C10 0.022(2) 0.035(2) 0.028(2) -0.0015(18) 0.0008(17) 0.0031(17) C11 0.028(2) 0.026(2) 0.035(2) -0.0025(18) -0.0005(18) -0.0033(16) C12 0.043(3) 0.025(2) 0.051(3) 0.004(2) 0.002(2) -0.0011(19) C13 0.055(3) 0.034(3) 0.061(4) 0.005(2) 0.006(3) -0.016(2) C14 0.041(3) 0.042(3) 0.044(3) 0.003(2) 0.005(2) -0.016(2) C15 0.023(2) 0.039(2) 0.035(2) -0.002(2) 0.0045(18) -0.0081(18) C16 0.031(2) 0.043(3) 0.037(3) -0.010(2) -0.004(2) 0.001(2) C17 0.048(3) 0.062(4) 0.044(3) -0.027(3) -0.005(3) 0.008(3) C18 0.048(3) 0.063(4) 0.058(4) -0.026(3) -0.020(3) -0.002(3) C19 0.034(3) 0.055(3) 0.048(3) -0.012(3) -0.011(2) -0.002(2) C20 0.022(2) 0.037(2) 0.032(2) 0.0009(19) -0.0043(18) -0.0050(17) C21 0.0180(19) 0.026(2) 0.035(2) 0.0057(17) -0.0024(17) -0.0009(15) C22 0.019(2) 0.043(3) 0.041(3) 0.009(2) -0.0030(18) -0.0042(18) C23 0.022(2) 0.036(2) 0.052(3) 0.007(2) 0.002(2) 0.0056(18) C24 0.022(2) 0.030(2) 0.045(3) 0.003(2) 0.0052(19) 0.0024(17) C25 0.024(2) 0.0212(19) 0.036(2) 0.0040(17) 0.0042(18) -0.0007(16) C26 0.0199(19) 0.029(2) 0.035(2) -0.0027(18) 0.0045(17) -0.0003(16) C27 0.034(2) 0.038(3) 0.048(3) -0.016(2) 0.003(2) 0.004(2) C28 0.043(3) 0.044(3) 0.049(3) -0.023(2) 0.000(2) 0.003(2) C29 0.035(2) 0.037(2) 0.038(3) -0.011(2) -0.002(2) 0.0011(19) C30 0.024(2) 0.027(2) 0.027(2) -0.0022(17) 0.0040(17) -0.0022(16) C31 0.023(2) 0.0222(19) 0.031(2) 0.0014(16) 0.0004(17) -0.0015(15) C32 0.033(2) 0.037(2) 0.036(3) 0.010(2) -0.004(2) -0.0056(19) C33 0.046(3) 0.042(3) 0.043(3) 0.018(2) 0.001(2) -0.013(2) C34 0.035(3) 0.032(2) 0.049(3) 0.009(2) 0.008(2) -0.0083(19) C35 0.024(2) 0.0201(19) 0.039(2) 0.0008(17) 0.0025(18) -0.0037(15) C36 0.020(2) 0.023(2) 0.047(3) -0.0055(18) 0.0079(19) -0.0026(15) C37 0.028(2) 0.030(2) 0.059(3) -0.008(2) 0.007(2) -0.0095(18) C38 0.027(2) 0.039(3) 0.073(4) -0.017(3) 0.006(2) -0.017(2) C39 0.024(2) 0.047(3) 0.054(3) -0.015(2) 0.001(2) -0.007(2) C40 0.020(2) 0.030(2) 0.045(3) -0.0127(19) 0.0002(19) -0.0001(16) C41 0.024(2) 0.035(2) 0.037(3) -0.013(2) 0.0017(19) 0.0021(17) C42 0.035(3) 0.053(3) 0.047(3) -0.013(3) -0.007(2) 0.000(2) C43 0.042(3) 0.074(4) 0.037(3) -0.006(3) -0.006(2) 0.002(3) C44 0.046(3) 0.069(4) 0.034(3) 0.001(3) -0.002(2) -0.005(3) C45 0.033(2) 0.054(3) 0.032(3) 0.001(2) 0.000(2) -0.010(2) C46 0.025(2) 0.035(2) 0.032(2) 0.0039(19) 0.0068(18) 0.0017(17) C47 0.036(3) 0.040(3) 0.036(3) -0.002(2) 0.010(2) 0.008(2) C48 0.048(3) 0.028(2) 0.044(3) -0.002(2) 0.013(2) 0.012(2) C49 0.044(3) 0.024(2) 0.042(3) 0.0019(19) 0.008(2) 0.0000(19) C50 0.032(2) 0.026(2) 0.025(2) 0.0028(16) 0.0014(17) -0.0029(17) C51 0.028(2) 0.025(2) 0.026(2) 0.0027(16) 0.0007(17) -0.0054(16) C52 0.033(2) 0.023(2) 0.043(3) 0.0006(19) 0.002(2) -0.0065(17) C53 0.032(2) 0.030(2) 0.040(3) 0.0013(19) 0.007(2) -0.0142(18) C54 0.022(2) 0.039(2) 0.037(3) -0.003(2) 0.0077(18) -0.0069(18) C55 0.0185(18) 0.028(2) 0.029(2) -0.0012(17) 0.0009(16) -0.0017(15) C56 0.0200(19) 0.027(2) 0.033(2) -0.0060(17) 0.0027(17) -0.0024(15) C57 0.024(2) 0.037(3) 0.054(3) -0.009(2) 0.010(2) -0.0006(18) C58 0.036(3) 0.035(3) 0.068(4) -0.015(3) 0.014(3) 0.005(2) C59 0.039(3) 0.029(2) 0.070(4) -0.012(2) 0.013(3) 0.000(2) C60 0.032(2) 0.028(2) 0.049(3) -0.009(2) 0.008(2) -0.0069(18) C101 0.034(2) 0.028(2) 0.036(2) 0.0032(18) 0.0044(19) -0.0029(18) C102 0.048(3) 0.025(2) 0.048(3) 0.005(2) 0.002(2) -0.008(2) C103 0.047(3) 0.040(3) 0.044(3) -0.001(2) 0.008(2) -0.019(2) C104 0.029(2) 0.042(3) 0.035(2) -0.002(2) 0.0031(19) -0.0120(19) C105 0.023(2) 0.032(2) 0.025(2) -0.0001(17) 0.0043(16) -0.0057(16) C106 0.0188(18) 0.031(2) 0.025(2) -0.0016(16) 0.0032(16) -0.0037(15) C107 0.020(2) 0.048(3) 0.031(2) -0.008(2) 0.0062(17) -0.0017(18) C108 0.024(2) 0.040(3) 0.045(3) -0.010(2) 0.005(2) 0.0094(19) C109 0.030(2) 0.035(2) 0.037(3) -0.005(2) 0.006(2) 0.0042(18) C110 0.024(2) 0.0240(19) 0.030(2) -0.0026(16) 0.0011(17) -0.0015(15) C111 0.027(2) 0.0207(19) 0.031(2) -0.0031(16) 0.0041(17) -0.0034(15) C112 0.036(2) 0.025(2) 0.046(3) 0.0005(19) 0.003(2) -0.0030(18) C113 0.050(3) 0.026(2) 0.051(3) 0.005(2) 0.005(2) -0.012(2) C114 0.034(2) 0.038(3) 0.044(3) -0.002(2) 0.011(2) -0.014(2) C115 0.026(2) 0.034(2) 0.035(2) -0.0020(19) 0.0091(18) -0.0060(17) C116 0.033(2) 0.047(3) 0.036(3) -0.012(2) -0.002(2) 0.002(2) C117 0.050(3) 0.060(4) 0.038(3) -0.016(3) -0.008(2) 0.003(3) C118 0.047(3) 0.051(3) 0.040(3) -0.005(2) -0.012(2) -0.006(2) C119 0.031(2) 0.039(3) 0.039(3) 0.005(2) -0.009(2) -0.0052(19) C120 0.024(2) 0.029(2) 0.029(2) 0.0040(17) 0.0004(17) -0.0058(16) C121 0.0159(18) 0.031(2) 0.035(2) 0.0042(18) 0.0004(17) -0.0028(16) C122 0.024(2) 0.033(2) 0.045(3) 0.008(2) -0.0021(19) 0.0001(18) C123 0.022(2) 0.034(2) 0.052(3) 0.011(2) 0.004(2) 0.0037(17) C124 0.027(2) 0.025(2) 0.047(3) 0.001(2) 0.009(2) 0.0045(17) C125 0.0205(19) 0.025(2) 0.034(2) 0.0025(17) 0.0090(17) -0.0013(15) C126 0.024(2) 0.024(2) 0.034(2) 0.0021(17) 0.0075(17) -0.0008(16) C127 0.032(2) 0.024(2) 0.047(3) -0.0077(19) 0.009(2) 0.0025(17) C128 0.046(3) 0.035(3) 0.045(3) -0.018(2) 0.006(2) 0.000(2) C129 0.039(3) 0.032(2) 0.037(3) -0.009(2) 0.001(2) -0.0048(19) C130 0.028(2) 0.0211(19) 0.030(2) -0.0024(16) 0.0034(17) -0.0043(15) C131 0.025(2) 0.0191(18) 0.029(2) -0.0003(16) 0.0013(17) -0.0007(15) C132 0.040(3) 0.034(2) 0.028(2) 0.0012(18) 0.000(2) -0.0042(19) C133 0.050(3) 0.030(2) 0.033(3) 0.0071(19) 0.000(2) -0.005(2) C134 0.038(2) 0.027(2) 0.033(2) 0.0009(18) 0.009(2) -0.0114(18) C135 0.0214(19) 0.0200(18) 0.038(2) -0.0043(17) 0.0059(17) -0.0022(15) C136 0.0195(19) 0.0244(19) 0.035(2) -0.0030(17) 0.0058(17) -0.0041(15) C137 0.027(2) 0.027(2) 0.048(3) -0.0024(19) 0.005(2) -0.0074(17) C138 0.027(2) 0.038(3) 0.064(4) -0.008(2) 0.004(2) -0.012(2) C139 0.022(2) 0.045(3) 0.048(3) -0.009(2) -0.005(2) -0.0033(19) C140 0.0180(19) 0.034(2) 0.038(2) -0.0079(19) 0.0009(18) -0.0018(16) C141 0.0171(19) 0.040(2) 0.038(3) -0.005(2) -0.0035(18) -0.0017(17) C142 0.029(2) 0.054(3) 0.040(3) -0.007(2) -0.009(2) -0.004(2) C143 0.036(3) 0.067(4) 0.039(3) 0.001(3) -0.010(2) 0.003(2) C144 0.043(3) 0.066(4) 0.032(3) 0.002(2) -0.005(2) -0.006(3) C145 0.031(2) 0.045(3) 0.031(2) 0.000(2) -0.0020(19) -0.005(2) C146 0.024(2) 0.030(2) 0.038(2) -0.0017(19) 0.0067(18) 0.0048(17) C147 0.028(2) 0.040(3) 0.053(3) -0.006(2) 0.010(2) 0.006(2) C148 0.048(3) 0.033(3) 0.050(3) -0.004(2) 0.007(3) 0.009(2) C149 0.046(3) 0.025(2) 0.039(3) -0.0038(19) 0.011(2) -0.0044(19) C150 0.029(2) 0.027(2) 0.027(2) 0.0035(17) 0.0033(17) -0.0016(16) C151 0.024(2) 0.027(2) 0.028(2) -0.0001(17) 0.0013(17) -0.0039(16) C152 0.033(2) 0.024(2) 0.039(3) 0.0044(18) 0.0058(19) -0.0063(17) C153 0.027(2) 0.040(3) 0.042(3) -0.002(2) 0.010(2) -0.0130(19) C154 0.023(2) 0.038(2) 0.039(3) -0.004(2) 0.0092(18) -0.0068(18) C155 0.0216(19) 0.032(2) 0.027(2) -0.0034(17) 0.0015(16) -0.0010(16) C156 0.0192(19) 0.031(2) 0.027(2) -0.0043(17) 0.0050(16) -0.0031(16) C157 0.025(2) 0.037(3) 0.053(3) -0.008(2) 0.008(2) -0.0004(18) C158 0.036(3) 0.037(3) 0.068(4) -0.015(3) 0.016(3) 0.005(2) C159 0.043(3) 0.032(2) 0.061(4) -0.015(2) 0.008(3) -0.004(2) C160 0.030(2) 0.031(2) 0.042(3) -0.008(2) 0.003(2) -0.0056(18) C501 0.041(3) 0.056(4) 0.077(5) -0.001(3) 0.007(3) 0.006(3) C502 0.067(5) 0.064(4) 0.097(6) -0.004(4) -0.004(4) -0.011(4) C503 0.047(3) 0.048(3) 0.070(4) -0.014(3) -0.003(3) 0.005(3) C504 0.088(6) 0.055(4) 0.112(7) -0.028(4) -0.020(5) 0.000(4) C505 0.055(4) 0.041(3) 0.078(5) -0.010(3) 0.020(3) -0.007(3) C506 0.062(4) 0.065(4) 0.081(5) -0.023(4) 0.018(4) 0.007(3) C507 0.069(4) 0.063(4) 0.048(4) -0.015(3) -0.002(3) 0.008(3) C508 0.067(5) 0.094(6) 0.068(5) -0.025(4) -0.004(4) 0.001(4) C509 0.065(5) 0.042(3) 0.095(6) -0.001(4) 0.023(4) -0.001(3) C510 0.064(5) 0.060(4) 0.137(9) -0.001(5) 0.021(5) -0.005(4) C511 0.078(5) 0.106(6) 0.052(4) -0.022(4) -0.011(4) 0.022(5) C512 0.065(5) 0.154(10) 0.075(6) -0.038(6) -0.003(4) 0.016(5) C513 0.083(5) 0.072(5) 0.070(5) -0.007(4) 0.002(4) -0.014(4) C514 0.191(12) 0.063(5) 0.091(7) 0.005(5) 0.008(7) -0.025(7) C515 0.088(6) 0.084(6) 0.078(6) -0.025(5) 0.010(5) 0.014(5) C516 0.077(6) 0.121(8) 0.089(6) -0.045(6) -0.006(5) 0.021(5) C517 0.102(8) 0.110(8) 0.101(7) -0.027(6) -0.007(6) -0.067(7) C518 0.117(9) 0.128(10) 0.144(11) -0.038(9) -0.017(8) -0.033(8) C601 0.068(5) 0.050(4) 0.113(7) -0.005(4) 0.027(5) -0.009(3) C602 0.063(4) 0.035(3) 0.087(5) 0.001(3) 0.025(4) 0.004(3) C604 0.112(7) 0.084(6) 0.075(6) 0.009(5) -0.004(5) -0.008(5) C605 0.123(9) 0.117(8) 0.093(7) -0.003(6) -0.019(6) -0.054(7) O603 0.066(3) 0.053(3) 0.065(3) 0.003(2) 0.014(2) 0.002(2) P1 0.0331(6) 0.0326(6) 0.0392(7) -0.0023(5) 0.0130(5) -0.0022(5) P2 0.0276(6) 0.0629(9) 0.0433(8) 0.0146(7) 0.0005(5) -0.0138(6) P3 0.0344(6) 0.0345(6) 0.0391(7) 0.0008(5) 0.0114(5) -0.0033(5) P4 0.0473(8) 0.0387(7) 0.0502(8) -0.0099(6) 0.0121(6) -0.0119(6) P5 0.0478(8) 0.0357(7) 0.0456(8) -0.0030(6) 0.0136(6) -0.0097(6) P6 0.0280(7) 0.0700(11) 0.0774(12) -0.0303(9) 0.0010(7) 0.0010(7) P7 0.0307(7) 0.0756(12) 0.0881(13) -0.0070(10) -0.0026(8) -0.0063(7) P8 0.0475(10) 0.176(2) 0.0526(10) 0.0370(13) -0.0067(8) -0.0572(13) F1 0.0431(16) 0.0452(17) 0.0419(17) -0.0032(13) 0.0128(13) -0.0047(13) F2 0.0471(17) 0.0489(18) 0.0407(17) -0.0032(14) 0.0120(14) -0.0047(14) F3 0.0546(19) 0.0323(15) 0.057(2) 0.0012(14) 0.0148(15) -0.0011(13) F4 0.071(2) 0.0376(16) 0.055(2) -0.0030(15) 0.0289(17) -0.0080(15) F5 0.0348(16) 0.069(2) 0.055(2) -0.0114(17) 0.0105(14) -0.0114(15) F6 0.0311(15) 0.058(2) 0.054(2) -0.0007(16) 0.0085(14) -0.0017(13) F11 0.047(2) 0.086(3) 0.071(3) 0.020(2) 0.0279(18) -0.0009(18) F12 0.049(2) 0.106(3) 0.0430(19) 0.016(2) 0.0078(16) -0.019(2) F13 0.060(2) 0.069(3) 0.112(4) -0.013(2) 0.012(2) -0.026(2) F14 0.050(2) 0.069(2) 0.097(3) 0.000(2) -0.010(2) -0.0213(18) F15 0.0431(19) 0.087(3) 0.082(3) 0.042(2) -0.0150(19) -0.0128(18) F16 0.0345(16) 0.102(3) 0.0425(19) 0.0026(19) -0.0052(14) -0.0021(17) F21 0.0480(17) 0.0479(17) 0.0399(17) -0.0018(14) 0.0110(14) -0.0061(14) F22 0.0480(17) 0.0468(17) 0.0402(17) -0.0032(13) 0.0124(14) -0.0046(14) F23 0.074(2) 0.0329(16) 0.056(2) 0.0010(14) 0.0277(18) -0.0021(15) F24 0.0525(18) 0.0348(15) 0.0546(19) 0.0033(14) 0.0112(15) -0.0006(13) F25 0.0344(16) 0.064(2) 0.0502(19) -0.0007(16) 0.0087(14) -0.0022(14) F26 0.0357(16) 0.063(2) 0.058(2) -0.0112(17) 0.0125(15) -0.0122(14) F31 0.114(4) 0.077(3) 0.054(2) -0.003(2) 0.012(2) -0.024(3) F32 0.120(4) 0.094(3) 0.060(3) -0.005(2) 0.027(3) -0.047(3) F33 0.158(5) 0.058(3) 0.122(4) -0.040(3) 0.062(4) -0.044(3) F34 0.155(5) 0.044(2) 0.101(4) -0.017(2) 0.030(3) -0.015(3) F35 0.057(3) 0.151(5) 0.118(4) 0.025(4) -0.001(3) -0.025(3) F36 0.044(2) 0.146(5) 0.166(6) 0.016(4) -0.009(3) -0.020(3) F41 0.159(5) 0.096(4) 0.056(3) 0.011(3) 0.024(3) -0.032(4) F42 0.093(3) 0.073(3) 0.057(2) 0.020(2) -0.006(2) -0.034(2) F43 0.159(5) 0.059(3) 0.098(4) -0.030(3) 0.034(4) -0.025(3) F44 0.122(4) 0.050(2) 0.098(3) -0.025(2) 0.032(3) -0.039(2) F45 0.047(2) 0.102(4) 0.201(7) 0.021(4) 0.038(3) -0.009(2) F46 0.050(2) 0.106(4) 0.120(4) -0.002(3) -0.006(2) -0.019(2) F51 0.049(2) 0.083(3) 0.166(5) -0.043(3) -0.008(3) -0.015(2) F52 0.039(2) 0.144(5) 0.123(4) -0.076(4) -0.001(2) -0.017(2) F53 0.050(2) 0.081(3) 0.136(4) 0.001(3) -0.016(3) -0.012(2) F54 0.075(3) 0.123(5) 0.134(5) -0.001(4) -0.015(3) 0.040(3) F55 0.077(3) 0.127(4) 0.107(4) -0.029(3) 0.044(3) 0.004(3) F56 0.068(3) 0.132(4) 0.092(3) -0.059(3) 0.024(2) -0.024(3) F61 0.077(3) 0.129(5) 0.203(7) 0.072(5) -0.063(4) -0.055(3) F62 0.042(2) 0.095(4) 0.298(9) -0.010(5) -0.025(4) -0.015(2) F63 0.038(2) 0.130(4) 0.115(4) 0.020(3) 0.003(2) 0.007(2) F64 0.068(3) 0.091(4) 0.214(7) 0.048(4) -0.059(4) -0.028(3) F65 0.243(9) 0.162(7) 0.079(4) -0.026(4) 0.037(5) -0.009(6) F66 0.148(6) 0.199(8) 0.167(7) -0.068(6) 0.042(5) 0.041(6) F81 0.059(6) 0.137(9) 0.067(8) -0.061(6) 0.024(4) -0.028(5) F82 0.063(6) 0.226(12) 0.091(9) 0.076(9) -0.038(6) -0.035(6) F83 0.103(8) 0.105(8) 0.121(9) 0.027(6) -0.061(7) -0.006(6) F84 0.104(9) 0.262(15) 0.080(7) -0.038(9) 0.002(7) -0.075(10) F85 0.067(6) 0.266(14) 0.094(8) 0.069(9) -0.011(5) -0.103(8) F86 0.068(6) 0.065(7) 0.083(7) 0.030(5) 0.037(5) -0.012(5) F91 0.055(5) 0.109(7) 0.038(5) -0.031(4) -0.001(4) -0.008(4) F92 0.072(7) 0.265(15) 0.100(10) 0.117(10) -0.040(6) -0.059(9) F93 0.111(8) 0.080(7) 0.128(10) 0.009(7) 0.014(8) -0.019(6) F94 0.083(6) 0.168(8) 0.109(8) 0.050(7) -0.042(6) -0.082(7) F95 0.102(7) 0.112(7) 0.045(4) 0.012(5) 0.006(4) -0.051(6) F96 0.116(9) 0.072(8) 0.114(9) 0.042(6) 0.079(7) 0.035(6) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.5712(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . N1 . 2.083(3) yes Ru1 . N2 . 1.987(3) yes Ru1 . N3 . 2.065(4) yes Ru1 . N4 . 2.055(4) yes Ru1 . N5 . 2.005(3) yes Ru1 . N6 . 2.133(4) yes Ru2 . N7 . 2.147(4) yes Ru2 . N8 . 1.998(3) yes Ru2 . N9 . 2.077(4) yes Ru2 . N10 . 2.072(3) yes Ru2 . N11 . 1.987(3) yes Ru2 . N12 . 2.077(4) yes Ru3 . N101 . 2.075(4) yes Ru3 . N102 . 1.990(3) yes Ru3 . N103 . 2.066(3) yes Ru3 . N104 . 2.072(4) yes Ru3 . N105 . 2.000(3) yes Ru3 . N106 . 2.123(4) yes Ru4 . N107 . 2.149(4) yes Ru4 . N108 . 1.993(3) yes Ru4 . N109 . 2.067(4) yes Ru4 . N110 . 2.069(4) yes Ru4 . N111 . 1.993(3) yes Ru4 . N112 . 2.077(4) yes S1 . S2 . 2.0384(15) yes S1 . C30 . 1.780(4) yes S2 . C31 . 1.777(4) yes S3 . S4 . 2.0378(15) yes S3 . C130 . 1.785(4) yes S4 . C131 . 1.781(4) yes N1 . C1 . 1.351(6) yes N1 . C5 . 1.356(6) yes N2 . C6 . 1.350(5) yes N2 . C10 . 1.339(6) yes N3 . C11 . 1.373(6) yes N3 . C15 . 1.347(5) yes N4 . C16 . 1.336(6) yes N4 . C20 . 1.382(6) yes N5 . C21 . 1.349(6) yes N5 . C25 . 1.342(6) yes N6 . C26 . 1.378(5) yes N6 . C30 . 1.346(6) yes N7 . C31 . 1.344(6) yes N7 . C35 . 1.372(5) yes N8 . C36 . 1.350(6) yes N8 . C40 . 1.339(6) yes N9 . C41 . 1.367(6) yes N9 . C45 . 1.345(6) yes N10 . C46 . 1.338(5) yes N10 . C50 . 1.376(5) yes N11 . C51 . 1.340(5) yes N11 . C55 . 1.361(5) yes N12 . C56 . 1.380(5) yes N12 . C60 . 1.328(6) yes N101 . C101 . 1.332(6) yes N101 . C105 . 1.371(5) yes N102 . C106 . 1.351(5) yes N102 . C110 . 1.345(5) yes N103 . C111 . 1.373(5) yes N103 . C115 . 1.344(5) yes N104 . C116 . 1.341(6) yes N104 . C120 . 1.366(6) yes N105 . C121 . 1.337(6) yes N105 . C125 . 1.334(6) yes N106 . C126 . 1.381(5) yes N106 . C130 . 1.340(6) yes N107 . C131 . 1.338(6) yes N107 . C135 . 1.378(5) yes N108 . C136 . 1.355(6) yes N108 . C140 . 1.350(6) yes N109 . C141 . 1.374(6) yes N109 . C145 . 1.354(6) yes N110 . C146 . 1.343(5) yes N110 . C150 . 1.362(6) yes N111 . C151 . 1.351(6) yes N111 . C155 . 1.345(5) yes N112 . C156 . 1.384(5) yes N112 . C160 . 1.338(6) yes N501 . C501 . 1.133(10) yes N502 . C503 . 1.132(9) yes N503 . C505 . 1.127(8) yes N504 . C507 . 1.125(9) yes N505 . C509 . 1.141(11) yes N506 . C511 . 1.114(10) yes N507 . C513 . 1.121(10) yes N508 . C515 . 1.132(12) yes N509 . C517 . 1.157(15) yes C1 . C2 . 1.377(7) yes C1 . H11 . 0.960 no C2 . C3 . 1.378(9) yes C2 . H21 . 0.960 no C3 . C4 . 1.369(8) yes C3 . H31 . 0.960 no C4 . C5 . 1.401(6) yes C4 . H41 . 0.960 no C5 . C6 . 1.476(7) yes C6 . C7 . 1.391(6) yes C7 . C8 . 1.385(8) yes C7 . H71 . 0.960 no C8 . C9 . 1.389(8) yes C8 . H81 . 0.960 no C9 . C10 . 1.386(6) yes C9 . H91 . 0.960 no C10 . C11 . 1.485(6) yes C11 . C12 . 1.381(6) yes C12 . C13 . 1.404(8) yes C12 . H121 . 0.960 no C13 . C14 . 1.354(8) yes C13 . H131 . 0.960 no C14 . C15 . 1.392(7) yes C14 . H141 . 0.960 no C15 . H151 . 0.960 no C16 . C17 . 1.387(7) yes C16 . H161 . 0.960 no C17 . C18 . 1.395(8) yes C17 . H171 . 0.960 no C18 . C19 . 1.377(9) yes C18 . H181 . 0.960 no C19 . C20 . 1.381(7) yes C19 . H191 . 0.960 no C20 . C21 . 1.462(7) yes C21 . C22 . 1.400(6) yes C22 . C23 . 1.381(8) yes C22 . H221 . 0.960 no C23 . C24 . 1.382(8) yes C23 . H231 . 0.960 no C24 . C25 . 1.389(6) yes C24 . H241 . 0.960 no C25 . C26 . 1.466(7) yes C26 . C27 . 1.376(7) yes C27 . C28 . 1.393(8) yes C27 . H271 . 0.960 no C28 . C29 . 1.383(7) yes C28 . H281 . 0.960 no C29 . C30 . 1.386(7) yes C29 . H291 . 0.960 no C31 . C32 . 1.396(6) yes C32 . C33 . 1.379(7) yes C32 . H321 . 0.960 no C33 . C34 . 1.383(8) yes C33 . H331 . 0.960 no C34 . C35 . 1.394(7) yes C34 . H341 . 0.960 no C35 . C36 . 1.465(7) yes C36 . C37 . 1.388(6) yes C37 . C38 . 1.385(8) yes C37 . H371 . 0.960 no C38 . C39 . 1.373(8) yes C38 . H381 . 0.960 no C39 . C40 . 1.397(7) yes C39 . H391 . 0.960 no C40 . C41 . 1.468(7) yes C41 . C42 . 1.394(7) yes C42 . C43 . 1.374(9) yes C42 . H421 . 0.960 no C43 . C44 . 1.387(9) yes C43 . H431 . 0.960 no C44 . C45 . 1.385(8) yes C44 . H441 . 0.960 no C45 . H451 . 0.960 no C46 . C47 . 1.374(7) yes C46 . H461 . 0.960 no C47 . C48 . 1.381(8) yes C47 . H471 . 0.960 no C48 . C49 . 1.393(7) yes C48 . H481 . 0.960 no C49 . C50 . 1.371(6) yes C49 . H491 . 0.960 no C50 . C51 . 1.476(6) yes C51 . C52 . 1.393(6) yes C52 . C53 . 1.382(7) yes C52 . H521 . 0.960 no C53 . C54 . 1.390(7) yes C53 . H531 . 0.960 no C54 . C55 . 1.386(6) yes C54 . H541 . 0.960 no C55 . C56 . 1.452(6) yes C56 . C57 . 1.398(6) yes C57 . C58 . 1.366(7) yes C57 . H571 . 0.960 no C58 . C59 . 1.392(8) yes C58 . H581 . 0.960 no C59 . C60 . 1.385(7) yes C59 . H591 . 0.960 no C60 . H601 . 0.960 no C101 . C102 . 1.388(6) yes C101 . H1011 . 0.960 no C102 . C103 . 1.388(8) yes C102 . H1021 . 0.960 no C103 . C104 . 1.386(7) yes C103 . H1031 . 0.960 no C104 . C105 . 1.392(6) yes C104 . H1041 . 0.960 no C105 . C106 . 1.475(6) yes C106 . C107 . 1.388(6) yes C107 . C108 . 1.383(7) yes C107 . H1071 . 0.960 no C108 . C109 . 1.390(7) yes C108 . H1081 . 0.960 no C109 . C110 . 1.393(6) yes C109 . H1091 . 0.960 no C110 . C111 . 1.469(6) yes C111 . C112 . 1.387(6) yes C112 . C113 . 1.399(7) yes C112 . H1121 . 0.960 no C113 . C114 . 1.365(8) yes C113 . H1131 . 0.960 no C114 . C115 . 1.386(7) yes C114 . H1141 . 0.960 no C115 . H1151 . 0.960 no C116 . C117 . 1.390(8) yes C116 . H1161 . 0.960 no C117 . C118 . 1.392(8) yes C117 . H1171 . 0.960 no C118 . C119 . 1.368(8) yes C118 . H1181 . 0.960 no C119 . C120 . 1.407(7) yes C119 . H1191 . 0.960 no C120 . C121 . 1.463(7) yes C121 . C122 . 1.400(6) yes C122 . C123 . 1.371(8) yes C122 . H1221 . 0.960 no C123 . C124 . 1.385(8) yes C123 . H1231 . 0.960 no C124 . C125 . 1.390(6) yes C124 . H1241 . 0.960 no C125 . C126 . 1.474(7) yes C126 . C127 . 1.382(7) yes C127 . C128 . 1.381(8) yes C127 . H1271 . 0.960 no C128 . C129 . 1.393(7) yes C128 . H1281 . 0.960 no C129 . C130 . 1.390(7) yes C129 . H1291 . 0.960 no C131 . C132 . 1.399(6) yes C132 . C133 . 1.367(7) yes C132 . H1321 . 0.960 no C133 . C134 . 1.381(7) yes C133 . H1331 . 0.960 no C134 . C135 . 1.384(6) yes C134 . H1341 . 0.960 no C135 . C136 . 1.464(7) yes C136 . C137 . 1.383(6) yes C137 . C138 . 1.388(8) yes C137 . H1371 . 0.960 no C138 . C139 . 1.369(8) yes C138 . H1381 . 0.960 no C139 . C140 . 1.392(7) yes C139 . H1391 . 0.960 no C140 . C141 . 1.463(7) yes C141 . C142 . 1.400(7) yes C142 . C143 . 1.372(8) yes C142 . H1421 . 0.960 no C143 . C144 . 1.386(8) yes C143 . H1431 . 0.960 no C144 . C145 . 1.375(7) yes C144 . H1441 . 0.960 no C145 . H1451 . 0.960 no C146 . C147 . 1.389(7) yes C146 . H1461 . 0.960 no C147 . C148 . 1.355(8) yes C147 . H1471 . 0.960 no C148 . C149 . 1.388(7) yes C148 . H1481 . 0.960 no C149 . C150 . 1.389(6) yes C149 . H1491 . 0.960 no C150 . C151 . 1.471(6) yes C151 . C152 . 1.391(6) yes C152 . C153 . 1.387(7) yes C152 . H1521 . 0.960 no C153 . C154 . 1.380(7) yes C153 . H1531 . 0.960 no C154 . C155 . 1.384(6) yes C154 . H1541 . 0.960 no C155 . C156 . 1.461(6) yes C156 . C157 . 1.388(6) yes C157 . C158 . 1.383(7) yes C157 . H1571 . 0.960 no C158 . C159 . 1.381(8) yes C158 . H1581 . 0.960 no C159 . C160 . 1.388(7) yes C159 . H1591 . 0.960 no C160 . H1601 . 0.960 no C501 . C502 . 1.464(11) yes C502 . H5021 . 0.960 no C502 . H5022 . 0.960 no C502 . H5023 . 0.960 no C503 . C504 . 1.444(10) yes C504 . H5041 . 0.960 no C504 . H5042 . 0.960 no C504 . H5043 . 0.960 no C505 . C506 . 1.432(9) yes C506 . H5061 . 0.960 no C506 . H5062 . 0.960 no C506 . H5063 . 0.960 no C507 . C508 . 1.444(10) yes C508 . H5081 . 0.960 no C508 . H5082 . 0.960 no C508 . H5083 . 0.960 no C509 . C510 . 1.431(13) yes C510 . H5101 . 0.960 no C510 . H5102 . 0.960 no C510 . H5103 . 0.960 no C511 . C512 . 1.431(11) yes C512 . H5121 . 0.960 no C512 . H5122 . 0.960 no C512 . H5123 . 0.960 no C513 . C514 . 1.443(12) yes C514 . H5141 . 0.960 no C514 . H5142 . 0.960 no C514 . H5143 . 0.960 no C515 . C516 . 1.444(11) yes C516 . H5161 . 0.960 no C516 . H5162 . 0.960 no C516 . H5163 . 0.960 no C517 . C518 . 1.459(18) yes C518 . H5181 . 0.960 no C518 . H5182 . 0.960 no C518 . H5183 . 0.960 no C601 . C602 . 1.460(12) yes C601 . H6011 . 0.960 no C601 . H6012 . 0.960 no C601 . H6013 . 0.960 no C602 . O603 . 1.392(8) yes C602 . H6021 . 0.960 no C602 . H6022 . 0.960 no C604 . C605 . 1.496(13) yes C604 . O603 . 1.437(11) yes C604 . H6041 . 0.960 no C604 . H6042 . 0.960 no C605 . H6051 . 0.960 no C605 . H6052 . 0.960 no C605 . H6053 . 0.960 no P1 . F1 . 1.604(3) yes P1 . F2 . 1.607(3) yes P1 . F3 . 1.602(3) yes P1 . F4 . 1.595(3) yes P1 . F5 . 1.598(3) yes P1 . F6 . 1.601(3) yes P2 . F11 . 1.608(4) yes P2 . F12 . 1.606(4) yes P2 . F13 . 1.598(5) yes P2 . F14 . 1.588(4) yes P2 . F15 . 1.589(4) yes P2 . F16 . 1.602(4) yes P3 . F21 . 1.608(3) yes P3 . F22 . 1.605(3) yes P3 . F23 . 1.597(3) yes P3 . F24 . 1.606(3) yes P3 . F25 . 1.598(3) yes P3 . F26 . 1.597(3) yes P4 . F31 . 1.592(5) yes P4 . F32 . 1.588(5) yes P4 . F33 . 1.555(4) yes P4 . F34 . 1.581(4) yes P4 . F35 . 1.593(5) yes P4 . F36 . 1.553(5) yes P5 . F41 . 1.601(5) yes P5 . F42 . 1.580(4) yes P5 . F43 . 1.581(5) yes P5 . F44 . 1.566(4) yes P5 . F45 . 1.559(5) yes P5 . F46 . 1.592(5) yes P6 . F51 . 1.579(5) yes P6 . F52 . 1.590(5) yes P6 . F53 . 1.577(5) yes P6 . F54 . 1.581(6) yes P6 . F55 . 1.576(5) yes P6 . F56 . 1.597(5) yes P7 . F61 . 1.558(4) yes P7 . F62 . 1.577(4) yes P7 . F63 . 1.591(4) yes P7 . F64 . 1.557(4) yes P7 . F65 . 1.539(5) yes P7 . F66 . 1.607(5) yes P8 . F81 . 1.494(7) yes P8 . F82 . 1.670(7) yes P8 . F83 . 1.643(7) yes P8 . F84 . 1.511(7) yes P8 . F85 . 1.616(6) yes P8 . F86 . 1.551(6) yes P8 . F91 . 1.642(6) yes P8 . F92 . 1.525(6) yes P8 . F93 . 1.480(7) yes P8 . F94 . 1.674(7) yes P8 . F95 . 1.638(6) yes P8 . F96 . 1.536(6) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Ru1 . N2 . 78.89(14) yes N1 . Ru1 . N3 . 157.50(14) yes N2 . Ru1 . N3 . 78.75(14) yes N1 . Ru1 . N4 . 95.07(14) yes N2 . Ru1 . N4 . 92.47(15) yes N3 . Ru1 . N4 . 88.42(14) yes N1 . Ru1 . N5 . 100.94(14) yes N2 . Ru1 . N5 . 171.71(15) yes N3 . Ru1 . N5 . 101.56(14) yes N4 . Ru1 . N5 . 79.27(15) yes N1 . Ru1 . N6 . 90.60(14) yes N2 . Ru1 . N6 . 110.73(14) yes N3 . Ru1 . N6 . 94.91(14) yes N4 . Ru1 . N6 . 156.77(14) yes N5 . Ru1 . N6 . 77.54(15) yes N7 . Ru2 . N8 . 77.59(15) yes N7 . Ru2 . N9 . 156.26(14) yes N8 . Ru2 . N9 . 78.75(15) yes N7 . Ru2 . N10 . 95.18(14) yes N8 . Ru2 . N10 . 103.09(14) yes N9 . Ru2 . N10 . 88.28(15) yes N7 . Ru2 . N11 . 109.82(14) yes N8 . Ru2 . N11 . 172.28(15) yes N9 . Ru2 . N11 . 93.89(14) yes N10 . Ru2 . N11 . 78.79(14) yes N7 . Ru2 . N12 . 89.56(14) yes N8 . Ru2 . N12 . 99.06(14) yes N9 . Ru2 . N12 . 96.04(15) yes N10 . Ru2 . N12 . 157.85(14) yes N11 . Ru2 . N12 . 79.24(14) yes N101 . Ru3 . N102 . 79.10(14) yes N101 . Ru3 . N103 . 157.20(14) yes N102 . Ru3 . N103 . 78.62(14) yes N101 . Ru3 . N104 . 97.49(14) yes N102 . Ru3 . N104 . 92.46(15) yes N103 . Ru3 . N104 . 88.25(14) yes N101 . Ru3 . N105 . 100.67(14) yes N102 . Ru3 . N105 . 170.99(15) yes N103 . Ru3 . N105 . 102.10(14) yes N104 . Ru3 . N105 . 78.61(15) yes N101 . Ru3 . N106 . 88.48(14) yes N102 . Ru3 . N106 . 111.07(14) yes N103 . Ru3 . N106 . 95.03(14) yes N104 . Ru3 . N106 . 156.44(14) yes N105 . Ru3 . N106 . 77.88(15) yes N107 . Ru4 . N108 . 77.85(14) yes N107 . Ru4 . N109 . 156.61(14) yes N108 . Ru4 . N109 . 78.91(15) yes N107 . Ru4 . N110 . 94.97(14) yes N108 . Ru4 . N110 . 103.95(14) yes N109 . Ru4 . N110 . 88.09(15) yes N107 . Ru4 . N111 . 108.74(14) yes N108 . Ru4 . N111 . 172.73(15) yes N109 . Ru4 . N111 . 94.61(15) yes N110 . Ru4 . N111 . 78.90(14) yes N107 . Ru4 . N112 . 90.87(14) yes N108 . Ru4 . N112 . 98.11(14) yes N109 . Ru4 . N112 . 94.95(15) yes N110 . Ru4 . N112 . 157.90(14) yes N111 . Ru4 . N112 . 79.04(14) yes S2 . S1 . C30 . 104.02(16) yes S1 . S2 . C31 . 104.15(15) yes S4 . S3 . C130 . 104.37(16) yes S3 . S4 . C131 . 104.56(15) yes Ru1 . N1 . C1 . 127.4(3) yes Ru1 . N1 . C5 . 113.8(3) yes C1 . N1 . C5 . 118.7(4) yes Ru1 . N2 . C6 . 118.7(3) yes Ru1 . N2 . C10 . 119.3(3) yes C6 . N2 . C10 . 121.8(4) yes Ru1 . N3 . C11 . 114.3(3) yes Ru1 . N3 . C15 . 127.3(3) yes C11 . N3 . C15 . 118.4(4) yes Ru1 . N4 . C16 . 128.6(3) yes Ru1 . N4 . C20 . 114.0(3) yes C16 . N4 . C20 . 117.3(4) yes Ru1 . N5 . C21 . 117.6(3) yes Ru1 . N5 . C25 . 120.2(3) yes C21 . N5 . C25 . 122.2(4) yes Ru1 . N6 . C26 . 113.0(3) yes Ru1 . N6 . C30 . 129.9(3) yes C26 . N6 . C30 . 117.1(4) yes Ru2 . N7 . C31 . 129.7(3) yes Ru2 . N7 . C35 . 113.0(3) yes C31 . N7 . C35 . 117.3(4) yes Ru2 . N8 . C36 . 120.0(3) yes Ru2 . N8 . C40 . 118.5(3) yes C36 . N8 . C40 . 121.5(4) yes Ru2 . N9 . C41 . 114.0(3) yes Ru2 . N9 . C45 . 127.9(3) yes C41 . N9 . C45 . 118.1(4) yes Ru2 . N10 . C46 . 127.5(3) yes Ru2 . N10 . C50 . 113.9(3) yes C46 . N10 . C50 . 118.5(4) yes Ru2 . N11 . C51 . 119.2(3) yes Ru2 . N11 . C55 . 118.4(3) yes C51 . N11 . C55 . 122.2(4) yes Ru2 . N12 . C56 . 113.0(3) yes Ru2 . N12 . C60 . 127.7(3) yes C56 . N12 . C60 . 119.2(4) yes Ru3 . N101 . C101 . 127.9(3) yes Ru3 . N101 . C105 . 113.6(3) yes C101 . N101 . C105 . 118.1(4) yes Ru3 . N102 . C106 . 118.6(3) yes Ru3 . N102 . C110 . 118.6(3) yes C106 . N102 . C110 . 122.0(4) yes Ru3 . N103 . C111 . 114.1(3) yes Ru3 . N103 . C115 . 127.2(3) yes C111 . N103 . C115 . 118.7(4) yes Ru3 . N104 . C116 . 128.2(3) yes Ru3 . N104 . C120 . 113.7(3) yes C116 . N104 . C120 . 117.9(4) yes Ru3 . N105 . C121 . 118.5(3) yes Ru3 . N105 . C125 . 120.4(3) yes C121 . N105 . C125 . 121.1(4) yes Ru3 . N106 . C126 . 112.8(3) yes Ru3 . N106 . C130 . 130.0(3) yes C126 . N106 . C130 . 117.2(4) yes Ru4 . N107 . C131 . 130.6(3) yes Ru4 . N107 . C135 . 112.4(3) yes C131 . N107 . C135 . 117.0(4) yes Ru4 . N108 . C136 . 120.2(3) yes Ru4 . N108 . C140 . 118.4(3) yes C136 . N108 . C140 . 121.2(4) yes Ru4 . N109 . C141 . 114.2(3) yes Ru4 . N109 . C145 . 127.7(3) yes C141 . N109 . C145 . 117.9(4) yes Ru4 . N110 . C146 . 127.3(3) yes Ru4 . N110 . C150 . 114.1(3) yes C146 . N110 . C150 . 118.6(4) yes Ru4 . N111 . C151 . 118.5(3) yes Ru4 . N111 . C155 . 118.8(3) yes C151 . N111 . C155 . 122.5(4) yes Ru4 . N112 . C156 . 113.3(3) yes Ru4 . N112 . C160 . 127.8(3) yes C156 . N112 . C160 . 119.0(4) yes N1 . C1 . C2 . 121.8(5) yes N1 . C1 . H11 . 119.1 no C2 . C1 . H11 . 119.0 no C1 . C2 . C3 . 119.3(5) yes C1 . C2 . H21 . 120.4 no C3 . C2 . H21 . 120.4 no C2 . C3 . C4 . 120.2(5) yes C2 . C3 . H31 . 119.8 no C4 . C3 . H31 . 119.9 no C3 . C4 . C5 . 118.3(5) yes C3 . C4 . H41 . 120.9 no C5 . C4 . H41 . 120.8 no C4 . C5 . N1 . 121.7(4) yes C4 . C5 . C6 . 123.0(4) yes N1 . C5 . C6 . 115.4(4) yes C5 . C6 . N2 . 113.0(4) yes C5 . C6 . C7 . 127.3(4) yes N2 . C6 . C7 . 119.7(4) yes C6 . C7 . C8 . 118.9(5) yes C6 . C7 . H71 . 120.5 no C8 . C7 . H71 . 120.6 no C7 . C8 . C9 . 120.6(5) yes C7 . C8 . H81 . 119.6 no C9 . C8 . H81 . 119.8 no C8 . C9 . C10 . 118.1(5) yes C8 . C9 . H91 . 121.0 no C10 . C9 . H91 . 120.9 no C9 . C10 . N2 . 120.9(4) yes C9 . C10 . C11 . 126.3(4) yes N2 . C10 . C11 . 112.7(4) yes C10 . C11 . N3 . 114.5(4) yes C10 . C11 . C12 . 123.6(4) yes N3 . C11 . C12 . 121.9(4) yes C11 . C12 . C13 . 118.2(5) yes C11 . C12 . H121 . 120.9 no C13 . C12 . H121 . 121.0 no C12 . C13 . C14 . 120.0(5) yes C12 . C13 . H131 . 120.0 no C14 . C13 . H131 . 120.1 no C13 . C14 . C15 . 119.7(5) yes C13 . C14 . H141 . 120.2 no C15 . C14 . H141 . 120.1 no C14 . C15 . N3 . 121.8(4) yes C14 . C15 . H151 . 119.1 no N3 . C15 . H151 . 119.1 no N4 . C16 . C17 . 123.6(5) yes N4 . C16 . H161 . 118.2 no C17 . C16 . H161 . 118.2 no C16 . C17 . C18 . 118.5(5) yes C16 . C17 . H171 . 120.7 no C18 . C17 . H171 . 120.8 no C17 . C18 . C19 . 118.9(5) yes C17 . C18 . H181 . 120.5 no C19 . C18 . H181 . 120.5 no C18 . C19 . C20 . 119.8(5) yes C18 . C19 . H191 . 120.1 no C20 . C19 . H191 . 120.1 no N4 . C20 . C19 . 121.8(5) yes N4 . C20 . C21 . 114.8(4) yes C19 . C20 . C21 . 123.4(4) yes C20 . C21 . N5 . 114.0(4) yes C20 . C21 . C22 . 126.3(4) yes N5 . C21 . C22 . 119.7(4) yes C21 . C22 . C23 . 118.3(5) yes C21 . C22 . H221 . 120.8 no C23 . C22 . H221 . 120.8 no C22 . C23 . C24 . 121.0(4) yes C22 . C23 . H231 . 119.5 no C24 . C23 . H231 . 119.5 no C23 . C24 . C25 . 118.6(5) yes C23 . C24 . H241 . 120.7 no C25 . C24 . H241 . 120.7 no C24 . C25 . N5 . 120.1(4) yes C24 . C25 . C26 . 126.7(4) yes N5 . C25 . C26 . 113.2(4) yes C25 . C26 . N6 . 115.7(4) yes C25 . C26 . C27 . 122.5(4) yes N6 . C26 . C27 . 121.7(4) yes C26 . C27 . C28 . 120.1(4) yes C26 . C27 . H271 . 120.0 no C28 . C27 . H271 . 119.9 no C27 . C28 . C29 . 118.6(5) yes C27 . C28 . H281 . 120.7 no C29 . C28 . H281 . 120.7 no C28 . C29 . C30 . 118.6(5) yes C28 . C29 . H291 . 120.7 no C30 . C29 . H291 . 120.7 no S1 . C30 . C29 . 124.1(4) yes S1 . C30 . N6 . 112.0(3) yes C29 . C30 . N6 . 123.8(4) yes S2 . C31 . N7 . 112.2(3) yes S2 . C31 . C32 . 123.9(4) yes N7 . C31 . C32 . 123.8(4) yes C31 . C32 . C33 . 118.4(5) yes C31 . C32 . H321 . 120.8 no C33 . C32 . H321 . 120.8 no C32 . C33 . C34 . 119.1(5) yes C32 . C33 . H331 . 120.4 no C34 . C33 . H331 . 120.5 no C33 . C34 . C35 . 120.0(4) yes C33 . C34 . H341 . 120.0 no C35 . C34 . H341 . 120.0 no C34 . C35 . N7 . 121.4(4) yes C34 . C35 . C36 . 122.9(4) yes N7 . C35 . C36 . 115.6(4) yes C35 . C36 . N8 . 113.6(4) yes C35 . C36 . C37 . 126.3(5) yes N8 . C36 . C37 . 120.0(5) yes C36 . C37 . C38 . 119.0(5) yes C36 . C37 . H371 . 120.4 no C38 . C37 . H371 . 120.6 no C37 . C38 . C39 . 120.4(4) yes C37 . C38 . H381 . 119.8 no C39 . C38 . H381 . 119.8 no C38 . C39 . C40 . 118.7(5) yes C38 . C39 . H391 . 120.7 no C40 . C39 . H391 . 120.6 no C39 . C40 . N8 . 120.5(5) yes C39 . C40 . C41 . 125.8(5) yes N8 . C40 . C41 . 113.7(4) yes C40 . C41 . N9 . 115.0(4) yes C40 . C41 . C42 . 124.1(5) yes N9 . C41 . C42 . 120.9(5) yes C41 . C42 . C43 . 120.3(5) yes C41 . C42 . H421 . 119.8 no C43 . C42 . H421 . 119.8 no C42 . C43 . C44 . 118.7(5) yes C42 . C43 . H431 . 120.6 no C44 . C43 . H431 . 120.7 no C43 . C44 . C45 . 118.8(6) yes C43 . C44 . H441 . 120.6 no C45 . C44 . H441 . 120.6 no C44 . C45 . N9 . 123.1(5) yes C44 . C45 . H451 . 118.5 no N9 . C45 . H451 . 118.4 no N10 . C46 . C47 . 122.2(4) yes N10 . C46 . H461 . 118.9 no C47 . C46 . H461 . 118.9 no C46 . C47 . C48 . 119.8(4) yes C46 . C47 . H471 . 120.1 no C48 . C47 . H471 . 120.1 no C47 . C48 . C49 . 118.6(5) yes C47 . C48 . H481 . 120.7 no C49 . C48 . H481 . 120.7 no C48 . C49 . C50 . 119.4(5) yes C48 . C49 . H491 . 120.3 no C50 . C49 . H491 . 120.3 no N10 . C50 . C49 . 121.5(4) yes N10 . C50 . C51 . 114.7(4) yes C49 . C50 . C51 . 123.8(4) yes C50 . C51 . N11 . 113.0(4) yes C50 . C51 . C52 . 126.9(4) yes N11 . C51 . C52 . 120.1(4) yes C51 . C52 . C53 . 118.7(4) yes C51 . C52 . H521 . 120.6 no C53 . C52 . H521 . 120.7 no C52 . C53 . C54 . 120.7(4) yes C52 . C53 . H531 . 119.7 no C54 . C53 . H531 . 119.6 no C53 . C54 . C55 . 118.8(4) yes C53 . C54 . H541 . 120.6 no C55 . C54 . H541 . 120.6 no C54 . C55 . N11 . 119.6(4) yes C54 . C55 . C56 . 127.3(4) yes N11 . C55 . C56 . 113.1(4) yes C55 . C56 . N12 . 115.9(4) yes C55 . C56 . C57 . 123.9(4) yes N12 . C56 . C57 . 120.2(4) yes C56 . C57 . C58 . 119.7(4) yes C56 . C57 . H571 . 120.1 no C58 . C57 . H571 . 120.1 no C57 . C58 . C59 . 119.6(5) yes C57 . C58 . H581 . 120.2 no C59 . C58 . H581 . 120.2 no C58 . C59 . C60 . 118.8(5) yes C58 . C59 . H591 . 120.6 no C60 . C59 . H591 . 120.6 no C59 . C60 . N12 . 122.5(4) yes C59 . C60 . H601 . 118.8 no N12 . C60 . H601 . 118.7 no N101 . C101 . C102 . 123.5(5) yes N101 . C101 . H1011 . 118.2 no C102 . C101 . H1011 . 118.3 no C101 . C102 . C103 . 118.4(5) yes C101 . C102 . H1021 . 120.8 no C103 . C102 . H1021 . 120.8 no C102 . C103 . C104 . 119.2(4) yes C102 . C103 . H1031 . 120.5 no C104 . C103 . H1031 . 120.4 no C103 . C104 . C105 . 119.4(5) yes C103 . C104 . H1041 . 120.3 no C105 . C104 . H1041 . 120.3 no C104 . C105 . N101 . 121.3(4) yes C104 . C105 . C106 . 123.4(4) yes N101 . C105 . C106 . 115.3(4) yes C105 . C106 . N102 . 112.7(4) yes C105 . C106 . C107 . 127.3(4) yes N102 . C106 . C107 . 120.0(4) yes C106 . C107 . C108 . 118.6(4) yes C106 . C107 . H1071 . 120.7 no C108 . C107 . H1071 . 120.7 no C107 . C108 . C109 . 121.1(4) yes C107 . C108 . H1081 . 119.5 no C109 . C108 . H1081 . 119.4 no C108 . C109 . C110 . 118.1(4) yes C108 . C109 . H1091 . 120.9 no C110 . C109 . H1091 . 121.0 no C109 . C110 . N102 . 120.3(4) yes C109 . C110 . C111 . 126.7(4) yes N102 . C110 . C111 . 113.0(4) yes C110 . C111 . N103 . 114.7(3) yes C110 . C111 . C112 . 123.7(4) yes N103 . C111 . C112 . 121.5(4) yes C111 . C112 . C113 . 118.8(4) yes C111 . C112 . H1121 . 120.6 no C113 . C112 . H1121 . 120.6 no C112 . C113 . C114 . 119.1(4) yes C112 . C113 . H1131 . 120.4 no C114 . C113 . H1131 . 120.5 no C113 . C114 . C115 . 120.2(4) yes C113 . C114 . H1141 . 119.8 no C115 . C114 . H1141 . 120.0 no C114 . C115 . N103 . 121.7(4) yes C114 . C115 . H1151 . 119.1 no N103 . C115 . H1151 . 119.2 no N104 . C116 . C117 . 122.9(5) yes N104 . C116 . H1161 . 118.5 no C117 . C116 . H1161 . 118.6 no C116 . C117 . C118 . 118.8(6) yes C116 . C117 . H1171 . 120.5 no C118 . C117 . H1171 . 120.6 no C117 . C118 . C119 . 119.5(5) yes C117 . C118 . H1181 . 120.3 no C119 . C118 . H1181 . 120.2 no C118 . C119 . C120 . 119.0(5) yes C118 . C119 . H1191 . 120.6 no C120 . C119 . H1191 . 120.5 no C119 . C120 . N104 . 121.8(4) yes C119 . C120 . C121 . 123.0(4) yes N104 . C120 . C121 . 115.1(4) yes C120 . C121 . N105 . 113.5(4) yes C120 . C121 . C122 . 125.8(4) yes N105 . C121 . C122 . 120.7(4) yes C121 . C122 . C123 . 118.3(5) yes C121 . C122 . H1221 . 120.9 no C123 . C122 . H1221 . 120.9 no C122 . C123 . C124 . 120.6(4) yes C122 . C123 . H1231 . 119.7 no C124 . C123 . H1231 . 119.7 no C123 . C124 . C125 . 118.3(5) yes C123 . C124 . H1241 . 120.9 no C125 . C124 . H1241 . 120.8 no C124 . C125 . N105 . 120.9(4) yes C124 . C125 . C126 . 126.2(4) yes N105 . C125 . C126 . 112.9(4) yes C125 . C126 . N106 . 115.7(4) yes C125 . C126 . C127 . 122.8(4) yes N106 . C126 . C127 . 121.5(4) yes C126 . C127 . C128 . 119.9(4) yes C126 . C127 . H1271 . 120.0 no C128 . C127 . H1271 . 120.0 no C127 . C128 . C129 . 119.4(5) yes C127 . C128 . H1281 . 120.3 no C129 . C128 . H1281 . 120.3 no C128 . C129 . C130 . 117.6(5) yes C128 . C129 . H1291 . 121.2 no C130 . C129 . H1291 . 121.2 no S3 . C130 . C129 . 123.5(4) yes S3 . C130 . N106 . 112.1(3) yes C129 . C130 . N106 . 124.3(4) yes S4 . C131 . N107 . 112.3(3) yes S4 . C131 . C132 . 123.8(4) yes N107 . C131 . C132 . 123.8(4) yes C131 . C132 . C133 . 118.4(5) yes C131 . C132 . H1321 . 120.8 no C133 . C132 . H1321 . 120.8 no C132 . C133 . C134 . 119.1(5) yes C132 . C133 . H1331 . 120.5 no C134 . C133 . H1331 . 120.4 no C133 . C134 . C135 . 120.3(4) yes C133 . C134 . H1341 . 119.9 no C135 . C134 . H1341 . 119.8 no C134 . C135 . N107 . 121.3(4) yes C134 . C135 . C136 . 122.6(4) yes N107 . C135 . C136 . 116.1(4) yes C135 . C136 . N108 . 113.1(4) yes C135 . C136 . C137 . 126.8(4) yes N108 . C136 . C137 . 120.1(4) yes C136 . C137 . C138 . 118.8(5) yes C136 . C137 . H1371 . 120.6 no C138 . C137 . H1371 . 120.6 no C137 . C138 . C139 . 120.9(4) yes C137 . C138 . H1381 . 119.6 no C139 . C138 . H1381 . 119.5 no C138 . C139 . C140 . 118.6(5) yes C138 . C139 . H1391 . 120.7 no C140 . C139 . H1391 . 120.7 no C139 . C140 . N108 . 120.4(4) yes C139 . C140 . C141 . 126.1(4) yes N108 . C140 . C141 . 113.5(4) yes C140 . C141 . N109 . 114.9(4) yes C140 . C141 . C142 . 124.2(4) yes N109 . C141 . C142 . 120.8(5) yes C141 . C142 . C143 . 119.8(5) yes C141 . C142 . H1421 . 120.2 no C143 . C142 . H1421 . 120.1 no C142 . C143 . C144 . 119.3(5) yes C142 . C143 . H1431 . 120.4 no C144 . C143 . H1431 . 120.3 no C143 . C144 . C145 . 119.0(5) yes C143 . C144 . H1441 . 120.5 no C145 . C144 . H1441 . 120.5 no C144 . C145 . N109 . 123.0(5) yes C144 . C145 . H1451 . 118.5 no N109 . C145 . H1451 . 118.5 no N110 . C146 . C147 . 122.1(4) yes N110 . C146 . H1461 . 119.0 no C147 . C146 . H1461 . 119.0 no C146 . C147 . C148 . 119.3(5) yes C146 . C147 . H1471 . 120.4 no C148 . C147 . H1471 . 120.3 no C147 . C148 . C149 . 120.0(5) yes C147 . C148 . H1481 . 120.0 no C149 . C148 . H1481 . 120.0 no C148 . C149 . C150 . 118.7(5) yes C148 . C149 . H1491 . 120.7 no C150 . C149 . H1491 . 120.6 no C149 . C150 . N110 . 121.4(4) yes C149 . C150 . C151 . 123.2(4) yes N110 . C150 . C151 . 115.4(4) yes C150 . C151 . N111 . 112.9(4) yes C150 . C151 . C152 . 127.7(4) yes N111 . C151 . C152 . 119.4(4) yes C151 . C152 . C153 . 118.7(4) yes C151 . C152 . H1521 . 120.7 no C153 . C152 . H1521 . 120.6 no C152 . C153 . C154 . 120.7(4) yes C152 . C153 . H1531 . 119.7 no C154 . C153 . H1531 . 119.7 no C153 . C154 . C155 . 119.0(4) yes C153 . C154 . H1541 . 120.5 no C155 . C154 . H1541 . 120.5 no C154 . C155 . N111 . 119.7(4) yes C154 . C155 . C156 . 126.9(4) yes N111 . C155 . C156 . 113.4(4) yes C155 . C156 . N112 . 115.4(4) yes C155 . C156 . C157 . 124.3(4) yes N112 . C156 . C157 . 120.3(4) yes C156 . C157 . C158 . 119.9(4) yes C156 . C157 . H1571 . 120.1 no C158 . C157 . H1571 . 120.0 no C157 . C158 . C159 . 119.3(5) yes C157 . C158 . H1581 . 120.3 no C159 . C158 . H1581 . 120.4 no C158 . C159 . C160 . 119.1(5) yes C158 . C159 . H1591 . 120.4 no C160 . C159 . H1591 . 120.4 no C159 . C160 . N112 . 122.3(4) yes C159 . C160 . H1601 . 118.8 no N112 . C160 . H1601 . 118.8 no N501 . C501 . C502 . 178.5(8) yes C501 . C502 . H5021 . 109.6 no C501 . C502 . H5022 . 109.3 no H5021 . C502 . H5022 . 109.5 no C501 . C502 . H5023 . 109.4 no H5021 . C502 . H5023 . 109.5 no H5022 . C502 . H5023 . 109.5 no N502 . C503 . C504 . 179.6(8) yes C503 . C504 . H5041 . 109.4 no C503 . C504 . H5042 . 109.4 no H5041 . C504 . H5042 . 109.4 no C503 . C504 . H5043 . 109.6 no H5041 . C504 . H5043 . 109.5 no H5042 . C504 . H5043 . 109.5 no N503 . C505 . C506 . 179.1(9) yes C505 . C506 . H5061 . 109.4 no C505 . C506 . H5062 . 109.2 no H5061 . C506 . H5062 . 109.5 no C505 . C506 . H5063 . 109.7 no H5061 . C506 . H5063 . 109.5 no H5062 . C506 . H5063 . 109.5 no N504 . C507 . C508 . 179.2(8) yes C507 . C508 . H5081 . 109.5 no C507 . C508 . H5082 . 109.6 no H5081 . C508 . H5082 . 109.5 no C507 . C508 . H5083 . 109.4 no H5081 . C508 . H5083 . 109.5 no H5082 . C508 . H5083 . 109.5 no N505 . C509 . C510 . 178.8(8) yes C509 . C510 . H5101 . 109.9 no C509 . C510 . H5102 . 109.3 no H5101 . C510 . H5102 . 109.5 no C509 . C510 . H5103 . 109.2 no H5101 . C510 . H5103 . 109.5 no H5102 . C510 . H5103 . 109.5 no N506 . C511 . C512 . 179.6(13) yes C511 . C512 . H5121 . 109.4 no C511 . C512 . H5122 . 109.7 no H5121 . C512 . H5122 . 109.5 no C511 . C512 . H5123 . 109.3 no H5121 . C512 . H5123 . 109.5 no H5122 . C512 . H5123 . 109.5 no N507 . C513 . C514 . 177.0(11) yes C513 . C514 . H5141 . 109.6 no C513 . C514 . H5142 . 109.4 no H5141 . C514 . H5142 . 109.5 no C513 . C514 . H5143 . 109.4 no H5141 . C514 . H5143 . 109.5 no H5142 . C514 . H5143 . 109.5 no N508 . C515 . C516 . 177.1(12) yes C515 . C516 . H5161 . 109.6 no C515 . C516 . H5162 . 109.5 no H5161 . C516 . H5162 . 109.5 no C515 . C516 . H5163 . 109.3 no H5161 . C516 . H5163 . 109.5 no H5162 . C516 . H5163 . 109.5 no N509 . C517 . C518 . 179.1(11) yes C517 . C518 . H5181 . 109.8 no C517 . C518 . H5182 . 109.3 no H5181 . C518 . H5182 . 109.5 no C517 . C518 . H5183 . 109.3 no H5181 . C518 . H5183 . 109.5 no H5182 . C518 . H5183 . 109.5 no C602 . C601 . H6011 . 109.5 no C602 . C601 . H6012 . 109.5 no H6011 . C601 . H6012 . 109.5 no C602 . C601 . H6013 . 109.4 no H6011 . C601 . H6013 . 109.5 no H6012 . C601 . H6013 . 109.5 no C601 . C602 . O603 . 111.1(6) yes C601 . C602 . H6021 . 109.0 no O603 . C602 . H6021 . 109.1 no C601 . C602 . H6022 . 109.1 no O603 . C602 . H6022 . 109.1 no H6021 . C602 . H6022 . 109.5 no C605 . C604 . O603 . 109.2(8) yes C605 . C604 . H6041 . 109.5 no O603 . C604 . H6041 . 109.5 no C605 . C604 . H6042 . 109.5 no O603 . C604 . H6042 . 109.7 no H6041 . C604 . H6042 . 109.5 no C604 . C605 . H6051 . 109.6 no C604 . C605 . H6052 . 109.4 no H6051 . C605 . H6052 . 109.5 no C604 . C605 . H6053 . 109.5 no H6051 . C605 . H6053 . 109.5 no H6052 . C605 . H6053 . 109.5 no C604 . O603 . C602 . 112.7(6) yes F1 . P1 . F2 . 178.23(18) yes F1 . P1 . F3 . 89.47(18) yes F2 . P1 . F3 . 88.77(18) yes F1 . P1 . F4 . 91.05(18) yes F2 . P1 . F4 . 90.70(18) yes F3 . P1 . F4 . 179.5(2) yes F1 . P1 . F5 . 89.98(18) yes F2 . P1 . F5 . 90.29(19) yes F3 . P1 . F5 . 90.40(19) yes F4 . P1 . F5 . 89.6(2) yes F1 . P1 . F6 . 90.09(18) yes F2 . P1 . F6 . 89.67(18) yes F3 . P1 . F6 . 90.37(18) yes F4 . P1 . F6 . 89.59(19) yes F5 . P1 . F6 . 179.2(2) yes F11 . P2 . F12 . 179.7(2) yes F11 . P2 . F13 . 90.3(3) yes F12 . P2 . F13 . 89.7(2) yes F11 . P2 . F14 . 89.7(3) yes F12 . P2 . F14 . 90.3(3) yes F13 . P2 . F14 . 179.2(3) yes F11 . P2 . F15 . 89.5(2) yes F12 . P2 . F15 . 90.8(2) yes F13 . P2 . F15 . 90.6(3) yes F14 . P2 . F15 . 90.1(2) yes F11 . P2 . F16 . 90.3(2) yes F12 . P2 . F16 . 89.4(2) yes F13 . P2 . F16 . 89.5(2) yes F14 . P2 . F16 . 89.7(2) yes F15 . P2 . F16 . 179.8(2) yes F21 . P3 . F22 . 178.68(18) yes F21 . P3 . F23 . 90.85(18) yes F22 . P3 . F23 . 90.47(18) yes F21 . P3 . F24 . 89.66(18) yes F22 . P3 . F24 . 89.02(18) yes F23 . P3 . F24 . 179.4(2) yes F21 . P3 . F25 . 89.78(18) yes F22 . P3 . F25 . 90.30(18) yes F23 . P3 . F25 . 88.9(2) yes F24 . P3 . F25 . 90.74(19) yes F21 . P3 . F26 . 90.29(19) yes F22 . P3 . F26 . 89.65(18) yes F23 . P3 . F26 . 90.2(2) yes F24 . P3 . F26 . 90.18(19) yes F25 . P3 . F26 . 179.1(2) yes F31 . P4 . F32 . 178.4(3) yes F31 . P4 . F33 . 90.5(3) yes F32 . P4 . F33 . 91.0(3) yes F31 . P4 . F34 . 89.9(3) yes F32 . P4 . F34 . 88.6(3) yes F33 . P4 . F34 . 175.9(4) yes F31 . P4 . F35 . 89.5(3) yes F32 . P4 . F35 . 90.0(3) yes F33 . P4 . F35 . 87.5(4) yes F34 . P4 . F35 . 88.5(4) yes F31 . P4 . F36 . 90.1(3) yes F32 . P4 . F36 . 90.4(3) yes F33 . P4 . F36 . 93.0(4) yes F34 . P4 . F36 . 91.1(4) yes F35 . P4 . F36 . 179.4(4) yes F41 . P5 . F42 . 178.1(3) yes F41 . P5 . F43 . 89.7(3) yes F42 . P5 . F43 . 89.7(3) yes F41 . P5 . F44 . 90.0(3) yes F42 . P5 . F44 . 90.4(3) yes F43 . P5 . F44 . 177.9(3) yes F41 . P5 . F45 . 90.4(4) yes F42 . P5 . F45 . 91.4(3) yes F43 . P5 . F45 . 92.1(4) yes F44 . P5 . F45 . 90.0(3) yes F41 . P5 . F46 . 89.3(3) yes F42 . P5 . F46 . 88.9(3) yes F43 . P5 . F46 . 88.1(3) yes F44 . P5 . F46 . 89.8(3) yes F45 . P5 . F46 . 179.6(3) yes F51 . P6 . F52 . 179.6(3) yes F51 . P6 . F53 . 90.7(3) yes F52 . P6 . F53 . 89.8(3) yes F51 . P6 . F54 . 90.9(3) yes F52 . P6 . F54 . 88.7(4) yes F53 . P6 . F54 . 178.5(3) yes F51 . P6 . F55 . 89.7(3) yes F52 . P6 . F55 . 90.2(3) yes F53 . P6 . F55 . 87.6(3) yes F54 . P6 . F55 . 92.5(3) yes F51 . P6 . F56 . 90.9(3) yes F52 . P6 . F56 . 89.2(3) yes F53 . P6 . F56 . 91.0(3) yes F54 . P6 . F56 . 88.8(3) yes F55 . P6 . F56 . 178.5(4) yes F61 . P7 . F62 . 175.3(4) yes F61 . P7 . F63 . 89.2(3) yes F62 . P7 . F63 . 89.3(3) yes F61 . P7 . F64 . 91.6(2) yes F62 . P7 . F64 . 89.7(3) yes F63 . P7 . F64 . 177.7(4) yes F61 . P7 . F65 . 93.7(4) yes F62 . P7 . F65 . 90.7(4) yes F63 . P7 . F65 . 88.3(3) yes F64 . P7 . F65 . 93.8(4) yes F61 . P7 . F66 . 87.1(4) yes F62 . P7 . F66 . 88.3(4) yes F63 . P7 . F66 . 87.5(3) yes F64 . P7 . F66 . 90.4(3) yes F65 . P7 . F66 . 175.7(4) yes F81 . P8 . F82 . 173.1(5) yes F81 . P8 . F83 . 91.1(4) yes F82 . P8 . F83 . 82.2(4) yes F81 . P8 . F84 . 98.4(5) yes F82 . P8 . F84 . 88.3(4) yes F83 . P8 . F84 . 169.9(5) yes F81 . P8 . F85 . 93.5(4) yes F82 . P8 . F85 . 84.6(4) yes F83 . P8 . F85 . 85.2(4) yes F84 . P8 . F85 . 90.6(4) yes F81 . P8 . F86 . 95.5(5) yes F82 . P8 . F86 . 85.8(4) yes F83 . P8 . F86 . 88.4(4) yes F84 . P8 . F86 . 94.2(5) yes F85 . P8 . F86 . 169.1(6) yes F91 . P8 . F92 . 169.9(6) yes F91 . P8 . F93 . 90.0(4) yes F92 . P8 . F93 . 98.7(5) yes F91 . P8 . F94 . 82.9(4) yes F92 . P8 . F94 . 87.9(4) yes F93 . P8 . F94 . 171.6(5) yes F91 . P8 . F95 . 85.1(4) yes F92 . P8 . F95 . 89.5(4) yes F93 . P8 . F95 . 91.8(4) yes F94 . P8 . F95 . 83.1(4) yes F91 . P8 . F96 . 88.5(4) yes F92 . P8 . F96 . 95.4(5) yes F93 . P8 . F96 . 97.0(5) yes F94 . P8 . F96 . 87.4(4) yes F95 . P8 . F96 . 169.1(5) yes # Attachment 'disulfide.cif' data_jp31_1 _database_code_depnum_ccdc_archive 'CCDC 685284' _audit_creation_date 08-03-25 _audit_creation_method CRYSTALS_ver_12.84 _oxford_structure_analysis_title 'jp31_1_173k_0m in P-1' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 9.6325(2) _cell_length_b 10.7171(2) _cell_length_c 15.9526(4) _cell_angle_alpha 94.562(1) _cell_angle_beta 106.788(1) _cell_angle_gamma 110.221(1) _cell_volume 1449.68(6) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C31 H20 Cl3 N6 S2 # Dc = 1.48 Fooo = 664.00 Mu = 4.95 M = 647.03 # Found Formula = C31 H21 Cl3 N6 S2 # Dc = 1.48 FOOO = 664.00 Mu = 4.95 M = 648.04 _chemical_formula_sum 'C31 H21 Cl3 N6 S2' _chemical_formula_moiety 'C30 H20 N6 S2, C H Cl3' _chemical_compound_source ? _chemical_formula_weight 648.04 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 173 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_min 0.11 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_max 0.17 _exptl_crystal_density_diffrn 1.485 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 664 _exptl_absorpt_coefficient_mu 0.495 # Sheldrick geometric approximatio 0.94 0.95 # No experimental values of Tmin/max available _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.94 _exptl_absorpt_correction_T_max 0.95 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w/2\q # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 173 _diffrn_reflns_number 50369 _reflns_number_total 10121 _diffrn_reflns_av_R_equivalents 0.048 # Number of reflections with Friedels Law is 10121 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 10257 _diffrn_reflns_theta_min 2.394 _diffrn_reflns_theta_max 32.224 _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 30.290 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _reflns_limit_h_min -14 _reflns_limit_h_max 13 _reflns_limit_k_min -16 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 23 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.63 _refine_diff_density_max 0.83 _refine_ls_number_reflns 7242 _refine_ls_number_restraints 0 _refine_ls_number_parameters 379 #_refine_ls_R_factor_ref 0.0418 _refine_ls_wR_factor_ref 0.0516 _refine_ls_goodness_of_fit_ref 1.0506 #_reflns_number_all 10077 _refine_ls_R_factor_all 0.0568 _refine_ls_wR_factor_all 0.0676 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.0\s(I) _reflns_number_gt 7242 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_gt 0.0516 _refine_ls_shift/su_max 0.000554 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.813 0.747 0.413 ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fih. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens S1 S 0.11132(4) 0.26804(3) 0.21997(2) 0.0311 1.0000 Uani . . . . . . S2 S 0.12212(4) 0.08336(3) 0.22096(2) 0.0313 1.0000 Uani . . . . . . N1 N 0.26759(19) 1.01172(14) -0.08652(10) 0.0402 1.0000 Uani . . . . . . N2 N 0.25937(13) 0.71027(12) -0.00012(7) 0.0274 1.0000 Uani . . . . . . N3 N 0.17653(14) 0.44914(11) 0.12773(8) 0.0280 1.0000 Uani . . . . . . N4 N 0.32065(13) -0.00378(11) 0.31534(8) 0.0272 1.0000 Uani . . . . . . N5 N 0.60578(14) -0.13101(12) 0.43287(7) 0.0277 1.0000 Uani . . . . . . N6 N 0.79084(18) -0.36271(14) 0.50267(9) 0.0394 1.0000 Uani . . . . . . C1 C 0.3283(3) 1.08466(18) -0.14135(12) 0.0461 1.0000 Uani . . . . . . C2 C 0.4203(2) 1.05300(18) -0.18419(11) 0.0437 1.0000 Uani . . . . . . C3 C 0.4498(2) 0.9375(2) -0.17153(12) 0.0444 1.0000 Uani . . . . . . C4 C 0.38817(19) 0.85982(17) -0.11581(10) 0.0359 1.0000 Uani . . . . . . C5 C 0.29837(16) 0.90080(14) -0.07428(9) 0.0287 1.0000 Uani . . . . . . C6 C 0.22994(15) 0.82204(13) -0.01307(9) 0.0271 1.0000 Uani . . . . . . C7 C 0.13982(17) 0.86524(14) 0.02759(10) 0.0315 1.0000 Uani . . . . . . C8 C 0.07908(18) 0.79012(15) 0.08443(10) 0.0331 1.0000 Uani . . . . . . C9 C 0.10903(17) 0.67517(14) 0.09893(9) 0.0307 1.0000 Uani . . . . . . C10 C 0.19932(15) 0.63882(13) 0.05517(8) 0.0267 1.0000 Uani . . . . . . C11 C 0.22995(15) 0.51372(13) 0.06750(9) 0.0270 1.0000 Uani . . . . . . C12 C 0.30519(17) 0.46409(15) 0.01856(10) 0.0319 1.0000 Uani . . . . . . C13 C 0.32541(18) 0.34451(16) 0.03313(11) 0.0349 1.0000 Uani . . . . . . C14 C 0.27000(17) 0.27642(15) 0.09446(10) 0.0330 1.0000 Uani . . . . . . C15 C 0.19577(16) 0.33408(13) 0.13927(9) 0.0284 1.0000 Uani . . . . . . C16 C 0.30875(16) 0.11311(13) 0.30080(9) 0.0276 1.0000 Uani . . . . . . C17 C 0.42826(17) 0.24008(14) 0.34103(10) 0.0321 1.0000 Uani . . . . . . C18 C 0.56684(17) 0.24309(14) 0.40071(10) 0.0332 1.0000 Uani . . . . . . C19 C 0.58268(16) 0.12244(14) 0.41669(9) 0.0301 1.0000 Uani . . . . . . C20 C 0.45695(15) 0.00046(13) 0.37202(8) 0.0260 1.0000 Uani . . . . . . C21 C 0.46606(16) -0.13281(13) 0.38366(8) 0.0271 1.0000 Uani . . . . . . C22 C 0.33384(17) -0.25277(14) 0.34435(10) 0.0337 1.0000 Uani . . . . . . C23 C 0.34691(19) -0.37475(15) 0.35817(11) 0.0388 1.0000 Uani . . . . . . C24 C 0.48949(19) -0.37394(15) 0.40982(11) 0.0366 1.0000 Uani . . . . . . C25 C 0.61722(17) -0.24971(14) 0.44535(9) 0.0294 1.0000 Uani . . . . . . C26 C 0.77286(17) -0.24393(14) 0.50144(9) 0.0304 1.0000 Uani . . . . . . C27 C 0.89221(18) -0.12087(16) 0.55060(11) 0.0354 1.0000 Uani . . . . . . C28 C 1.03377(19) -0.12073(18) 0.60385(12) 0.0417 1.0000 Uani . . . . . . C29 C 1.05205(19) -0.2428(2) 0.60751(12) 0.0424 1.0000 Uani . . . . . . C30 C 0.9286(2) -0.3600(2) 0.55550(12) 0.0434 1.0000 Uani . . . . . . Cl1 Cl 0.38605(6) 0.42295(7) 0.78195(4) 0.0718 1.0000 Uani . . . . . . Cl2 Cl 0.12946(10) 0.51398(6) 0.74534(5) 0.0759 1.0000 Uani . . . . . . Cl3 Cl 0.06905(7) 0.23338(5) 0.69307(5) 0.0658 1.0000 Uani . . . . . . H11 H 0.3073 1.1645 -0.1499 0.0586 1.0000 Uiso R . . . . . H21 H 0.4577 1.1088 -0.2222 0.0517 1.0000 Uiso R . . . . . H31 H 0.5141 0.9111 -0.2006 0.0557 1.0000 Uiso R . . . . . H41 H 0.4090 0.7814 -0.1041 0.0469 1.0000 Uiso R . . . . . H71 H 0.1224 0.9442 0.0159 0.0391 1.0000 Uiso R . . . . . H81 H 0.0210 0.8169 0.1150 0.0410 1.0000 Uiso R . . . . . H91 H 0.0668 0.6217 0.1366 0.0383 1.0000 Uiso R . . . . . H121 H 0.3414 0.5098 -0.0247 0.0394 1.0000 Uiso R . . . . . H131 H 0.3781 0.3086 -0.0003 0.0426 1.0000 Uiso R . . . . . H141 H 0.2846 0.1945 0.1070 0.0400 1.0000 Uiso R . . . . . H171 H 0.4174 0.3205 0.3271 0.0374 1.0000 Uiso R . . . . . H181 H 0.6477 0.3271 0.4287 0.0382 1.0000 Uiso R . . . . . H191 H 0.6765 0.1206 0.4577 0.0346 1.0000 Uiso R . . . . . H221 H 0.2332 -0.2513 0.3083 0.0368 1.0000 Uiso R . . . . . H231 H 0.2554 -0.4588 0.3333 0.0426 1.0000 Uiso R . . . . . H241 H 0.5029 -0.4555 0.4225 0.0411 1.0000 Uiso R . . . . . H271 H 0.8707 -0.0400 0.5481 0.0421 1.0000 Uiso R . . . . . H281 H 1.1200 -0.0369 0.6387 0.0504 1.0000 Uiso R . . . . . H291 H 1.1480 -0.2448 0.6458 0.0554 1.0000 Uiso R . . . . . H301 H 0.9417 -0.4443 0.5570 0.0556 1.0000 Uiso R . . . . . H511 H 0.2143 0.4155 0.6496 0.0501 1.0000 Uiso R . . . . . C51 C 0.2024(2) 0.39922(17) 0.70708(11) 0.0425 1.0000 Uani . . . . . . 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 0.03611(17) 0.02692(14) 0.03475(16) 0.00850(12) 0.01456(13) 0.01496(12) S2 0.03212(16) 0.02352(14) 0.03483(16) 0.00562(11) 0.00722(12) 0.01018(12) N1 0.0562(8) 0.0373(6) 0.0398(7) 0.0147(5) 0.0226(6) 0.0261(6) N2 0.0285(5) 0.0272(5) 0.0266(5) 0.0048(4) 0.0086(4) 0.0117(4) N3 0.0300(5) 0.0262(5) 0.0280(5) 0.0050(4) 0.0090(4) 0.0120(4) N4 0.0293(5) 0.0239(5) 0.0278(5) 0.0062(4) 0.0099(4) 0.0091(4) N5 0.0295(5) 0.0270(5) 0.0271(5) 0.0068(4) 0.0105(4) 0.0102(4) N6 0.0458(7) 0.0367(6) 0.0401(7) 0.0108(5) 0.0118(6) 0.0225(6) C1 0.0691(12) 0.0376(8) 0.0407(8) 0.0171(6) 0.0232(8) 0.0255(8) C2 0.0555(10) 0.0414(8) 0.0328(7) 0.0122(6) 0.0182(7) 0.0134(7) C3 0.0502(9) 0.0511(9) 0.0422(8) 0.0159(7) 0.0252(7) 0.0224(8) C4 0.0390(7) 0.0393(7) 0.0364(7) 0.0122(6) 0.0164(6) 0.0194(6) C5 0.0302(6) 0.0288(6) 0.0249(5) 0.0052(4) 0.0065(4) 0.0110(5) C6 0.0279(5) 0.0266(5) 0.0258(5) 0.0035(4) 0.0071(4) 0.0111(4) C7 0.0365(7) 0.0283(6) 0.0337(6) 0.0054(5) 0.0134(5) 0.0161(5) C8 0.0400(7) 0.0311(6) 0.0334(6) 0.0036(5) 0.0169(5) 0.0166(5) C9 0.0361(6) 0.0309(6) 0.0282(6) 0.0050(5) 0.0139(5) 0.0143(5) C10 0.0281(5) 0.0261(5) 0.0247(5) 0.0032(4) 0.0073(4) 0.0108(4) C11 0.0267(5) 0.0262(5) 0.0267(5) 0.0036(4) 0.0072(4) 0.0103(4) C12 0.0327(6) 0.0337(6) 0.0330(6) 0.0071(5) 0.0141(5) 0.0147(5) C13 0.0359(7) 0.0350(7) 0.0399(7) 0.0060(6) 0.0163(6) 0.0182(6) C14 0.0338(6) 0.0293(6) 0.0397(7) 0.0064(5) 0.0131(5) 0.0160(5) C15 0.0285(6) 0.0261(5) 0.0300(6) 0.0054(4) 0.0085(5) 0.0111(5) C16 0.0302(6) 0.0239(5) 0.0292(6) 0.0057(4) 0.0116(5) 0.0097(4) C17 0.0342(6) 0.0233(5) 0.0381(7) 0.0047(5) 0.0128(5) 0.0101(5) C18 0.0306(6) 0.0239(5) 0.0396(7) 0.0019(5) 0.0117(5) 0.0049(5) C19 0.0263(6) 0.0286(6) 0.0322(6) 0.0045(5) 0.0096(5) 0.0076(5) C20 0.0279(5) 0.0252(5) 0.0254(5) 0.0059(4) 0.0113(4) 0.0086(4) C21 0.0302(6) 0.0253(5) 0.0251(5) 0.0059(4) 0.0098(4) 0.0096(4) C22 0.0329(6) 0.0278(6) 0.0318(6) 0.0038(5) 0.0038(5) 0.0080(5) C23 0.0389(7) 0.0254(6) 0.0397(7) 0.0016(5) 0.0033(6) 0.0073(5) C24 0.0416(7) 0.0257(6) 0.0379(7) 0.0044(5) 0.0072(6) 0.0130(5) C25 0.0333(6) 0.0278(6) 0.0284(6) 0.0070(4) 0.0110(5) 0.0126(5) C26 0.0343(6) 0.0329(6) 0.0293(6) 0.0103(5) 0.0138(5) 0.0159(5) C27 0.0323(7) 0.0347(7) 0.0399(7) 0.0112(6) 0.0120(6) 0.0130(5) C28 0.0296(7) 0.0442(8) 0.0478(9) 0.0144(7) 0.0109(6) 0.0108(6) C29 0.0342(7) 0.0562(10) 0.0466(8) 0.0236(7) 0.0179(6) 0.0226(7) C30 0.0478(9) 0.0485(9) 0.0468(9) 0.0193(7) 0.0183(7) 0.0298(8) Cl1 0.0395(2) 0.0848(4) 0.0698(3) 0.0205(3) 0.0068(2) 0.0074(2) Cl2 0.1033(5) 0.0487(3) 0.0876(4) 0.0170(3) 0.0330(4) 0.0419(3) Cl3 0.0503(3) 0.0380(2) 0.0930(4) 0.0011(2) 0.0192(3) 0.00511(19) C51 0.0471(9) 0.0377(7) 0.0355(7) 0.0091(6) 0.0101(6) 0.0106(6) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.6286(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 . S2 . 2.0186(5) yes S1 . C15 . 1.7810(14) yes S2 . C16 . 1.7811(14) yes N1 . C1 . 1.344(2) yes N1 . C5 . 1.3365(18) yes N2 . C6 . 1.3409(17) yes N2 . C10 . 1.3398(17) yes N3 . C11 . 1.3461(17) yes N3 . C15 . 1.3279(17) yes N4 . C16 . 1.3290(17) yes N4 . C20 . 1.3453(17) yes N5 . C21 . 1.3407(17) yes N5 . C25 . 1.3397(17) yes N6 . C26 . 1.3436(19) yes N6 . C30 . 1.340(2) yes C1 . C2 . 1.374(3) yes C1 . H11 . 0.956 no C2 . C3 . 1.380(3) yes C2 . H21 . 0.944 no C3 . C4 . 1.385(2) yes C3 . H31 . 0.972 no C4 . C5 . 1.388(2) yes C4 . H41 . 0.949 no C5 . C6 . 1.4896(19) yes C6 . C7 . 1.3943(19) yes C7 . C8 . 1.382(2) yes C7 . H71 . 0.940 no C8 . C9 . 1.381(2) yes C8 . H81 . 0.938 no C9 . C10 . 1.3918(19) yes C9 . H91 . 0.943 no C10 . C11 . 1.4849(18) yes C11 . C12 . 1.3947(19) yes C12 . C13 . 1.389(2) yes C12 . H121 . 0.955 no C13 . C14 . 1.386(2) yes C13 . H131 . 0.974 no C14 . C15 . 1.3909(19) yes C14 . H141 . 0.963 no C16 . C17 . 1.3929(18) yes C17 . C18 . 1.386(2) yes C17 . H171 . 0.939 no C18 . C19 . 1.388(2) yes C18 . H181 . 0.931 no C19 . C20 . 1.3937(18) yes C19 . H191 . 0.958 no C20 . C21 . 1.4837(18) yes C21 . C22 . 1.3952(18) yes C22 . C23 . 1.385(2) yes C22 . H221 . 0.980 no C23 . C24 . 1.379(2) yes C23 . H231 . 0.968 no C24 . C25 . 1.397(2) yes C24 . H241 . 0.955 no C25 . C26 . 1.485(2) yes C26 . C27 . 1.394(2) yes C27 . C28 . 1.382(2) yes C27 . H271 . 0.960 no C28 . C29 . 1.382(3) yes C28 . H281 . 0.972 no C29 . C30 . 1.383(3) yes C29 . H291 . 0.958 no C30 . H301 . 0.957 no Cl1 . C51 . 1.7437(19) yes Cl2 . C51 . 1.762(2) yes Cl3 . C51 . 1.7469(18) yes H511 . C51 . 0.979 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S2 . S1 . C15 . 105.72(5) yes S1 . S2 . C16 . 105.29(5) yes C1 . N1 . C5 . 117.13(14) yes C6 . N2 . C10 . 117.51(11) yes C11 . N3 . C15 . 118.04(12) yes C16 . N4 . C20 . 118.07(11) yes C21 . N5 . C25 . 118.17(12) yes C26 . N6 . C30 . 117.34(15) yes N1 . C1 . C2 . 124.21(16) yes N1 . C1 . H11 . 117.4 no C2 . C1 . H11 . 118.4 no C1 . C2 . C3 . 117.97(15) yes C1 . C2 . H21 . 119.2 no C3 . C2 . H21 . 122.8 no C2 . C3 . C4 . 119.18(16) yes C2 . C3 . H31 . 120.8 no C4 . C3 . H31 . 120.0 no C3 . C4 . C5 . 118.82(15) yes C3 . C4 . H41 . 121.4 no C5 . C4 . H41 . 119.8 no C4 . C5 . N1 . 122.68(13) yes C4 . C5 . C6 . 121.30(12) yes N1 . C5 . C6 . 116.02(12) yes C5 . C6 . N2 . 116.84(12) yes C5 . C6 . C7 . 120.14(12) yes N2 . C6 . C7 . 123.01(12) yes C6 . C7 . C8 . 118.54(13) yes C6 . C7 . H71 . 119.5 no C8 . C7 . H71 . 122.0 no C7 . C8 . C9 . 119.20(13) yes C7 . C8 . H81 . 121.6 no C9 . C8 . H81 . 119.1 no C8 . C9 . C10 . 118.52(13) yes C8 . C9 . H91 . 120.4 no C10 . C9 . H91 . 121.1 no C9 . C10 . N2 . 123.21(12) yes C9 . C10 . C11 . 119.77(12) yes N2 . C10 . C11 . 117.01(11) yes C10 . C11 . N3 . 115.41(11) yes C10 . C11 . C12 . 122.54(12) yes N3 . C11 . C12 . 122.03(12) yes C11 . C12 . C13 . 118.49(13) yes C11 . C12 . H121 . 121.5 no C13 . C12 . H121 . 120.0 no C12 . C13 . C14 . 120.11(13) yes C12 . C13 . H131 . 119.6 no C14 . C13 . H131 . 120.3 no C13 . C14 . C15 . 116.81(13) yes C13 . C14 . H141 . 121.9 no C15 . C14 . H141 . 121.3 no S1 . C15 . C14 . 126.53(11) yes S1 . C15 . N3 . 108.96(10) yes C14 . C15 . N3 . 124.51(13) yes S2 . C16 . N4 . 110.43(9) yes S2 . C16 . C17 . 125.41(11) yes N4 . C16 . C17 . 124.14(13) yes C16 . C17 . C18 . 117.19(13) yes C16 . C17 . H171 . 121.8 no C18 . C17 . H171 . 121.0 no C17 . C18 . C19 . 119.82(12) yes C17 . C18 . H181 . 118.4 no C19 . C18 . H181 . 121.8 no C18 . C19 . C20 . 118.58(13) yes C18 . C19 . H191 . 122.1 no C20 . C19 . H191 . 119.3 no C19 . C20 . N4 . 122.18(12) yes C19 . C20 . C21 . 121.87(12) yes N4 . C20 . C21 . 115.96(11) yes C20 . C21 . N5 . 116.80(11) yes C20 . C21 . C22 . 120.49(12) yes N5 . C21 . C22 . 122.71(12) yes C21 . C22 . C23 . 118.57(13) yes C21 . C22 . H221 . 121.1 no C23 . C22 . H221 . 120.4 no C22 . C23 . C24 . 119.20(14) yes C22 . C23 . H231 . 119.8 no C24 . C23 . H231 . 121.0 no C23 . C24 . C25 . 118.77(13) yes C23 . C24 . H241 . 121.9 no C25 . C24 . H241 . 119.3 no C24 . C25 . N5 . 122.57(13) yes C24 . C25 . C26 . 120.63(13) yes N5 . C25 . C26 . 116.78(12) yes C25 . C26 . N6 . 116.55(13) yes C25 . C26 . C27 . 120.96(13) yes N6 . C26 . C27 . 122.49(14) yes C26 . C27 . C28 . 118.99(15) yes C26 . C27 . H271 . 118.3 no C28 . C27 . H271 . 122.7 no C27 . C28 . C29 . 119.00(16) yes C27 . C28 . H281 . 121.3 no C29 . C28 . H281 . 119.7 no C28 . C29 . C30 . 118.28(15) yes C28 . C29 . H291 . 120.0 no C30 . C29 . H291 . 121.7 no C29 . C30 . N6 . 123.88(16) yes C29 . C30 . H301 . 118.4 no N6 . C30 . H301 . 117.7 no Cl2 . C51 . Cl3 . 109.27(11) yes Cl2 . C51 . Cl1 . 110.78(10) yes Cl3 . C51 . Cl1 . 110.39(10) yes Cl2 . C51 . H511 . 108.8 no Cl3 . C51 . H511 . 109.3 no Cl1 . C51 . H511 . 108.2 no # Attachment 'thione.cif' data_jp22_173k _database_code_depnum_ccdc_archive 'CCDC 685285' _audit_creation_date 07-05-18 _audit_creation_method CRYSTALS_ver_12.84 _oxford_structure_analysis_title '5181847 jp22_173k' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 7.9314(1) _cell_length_b 8.7268(1) _cell_length_c 19.2880(2) _cell_angle_alpha 99.9387(6) _cell_angle_beta 99.6486(5) _cell_angle_gamma 93.4424(7) _cell_volume 1290.94(3) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C15 H11 N3 S1 # Dc = 1.37 Fooo = 552.00 Mu = 2.39 M = 530.68 # Found Formula = C15 H11 N3 S1 # Dc = 1.37 FOOO = 552.00 Mu = 2.39 M = 530.68 _chemical_formula_sum 'C15 H11 N3 S1' _chemical_formula_moiety 'C15 H11 N3 S1' _chemical_compound_source ? _chemical_formula_weight 265.34 _cell_measurement_reflns_used 6148 _cell_measurement_theta_min 1 _cell_measurement_theta_max 28 _cell_measurement_temperature 173 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_min 0.06 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_max 0.36 _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 552 _exptl_absorpt_coefficient_mu 0.239 # Sheldrick geometric approximatio 0.98 0.99 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.98 _exptl_absorpt_correction_T_max 0.99 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 173 _diffrn_reflns_number 12189 _reflns_number_total 6154 _diffrn_reflns_av_R_equivalents 0.021 # Number of reflections with Friedels Law is 6154 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 6157 _diffrn_reflns_theta_min 2.180 _diffrn_reflns_theta_max 27.892 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.892 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min -10 _reflns_limit_h_max 10 _reflns_limit_k_min -11 _reflns_limit_k_max 11 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.26 _refine_diff_density_max 0.19 _refine_ls_number_reflns 4164 _refine_ls_number_restraints 0 _refine_ls_number_parameters 344 #_refine_ls_R_factor_ref 0.0319 _refine_ls_wR_factor_ref 0.0419 _refine_ls_goodness_of_fit_ref 0.9037 #_reflns_number_all 6108 _refine_ls_R_factor_all 0.0511 _refine_ls_wR_factor_all 0.0531 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.0\s(I) _reflns_number_gt 4164 _refine_ls_R_factor_gt 0.0319 _refine_ls_wR_factor_gt 0.0419 _refine_ls_shift/su_max 0.000346 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.02P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fih. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens S1 S 0.53845(5) 0.39337(5) 0.39903(2) 0.0316 1.0000 Uani . . . . . . N1 N 0.27179(15) 0.55037(14) 0.42545(7) 0.0252 1.0000 Uani . . . . . . N2 N 0.19083(16) 0.80586(14) 0.51356(7) 0.0265 1.0000 Uani . . . . . . N3 N 0.26022(18) 1.13217(16) 0.66135(7) 0.0341 1.0000 Uani . . . . . . C1 C 0.33707(19) 0.44522(17) 0.37839(8) 0.0264 1.0000 Uani . . . . . . C2 C 0.2234(2) 0.38299(19) 0.31364(8) 0.0338 1.0000 Uani . . . . . . C3 C 0.0604(2) 0.4248(2) 0.30123(9) 0.0404 1.0000 Uani . . . . . . C4 C -0.0004(2) 0.5305(2) 0.35246(9) 0.0383 1.0000 Uani . . . . . . C5 C 0.10789(19) 0.59271(18) 0.41510(9) 0.0283 1.0000 Uani . . . . . . C6 C 0.06125(19) 0.70651(18) 0.47364(8) 0.0279 1.0000 Uani . . . . . . C7 C -0.1067(2) 0.70649(19) 0.48544(9) 0.0334 1.0000 Uani . . . . . . C8 C -0.1414(2) 0.8144(2) 0.54128(9) 0.0354 1.0000 Uani . . . . . . C9 C -0.0105(2) 0.9185(2) 0.58246(9) 0.0333 1.0000 Uani . . . . . . C10 C 0.15486(19) 0.91185(18) 0.56732(8) 0.0271 1.0000 Uani . . . . . . C11 C 0.2991(2) 1.02421(17) 0.60912(8) 0.0272 1.0000 Uani . . . . . . C12 C 0.4635(2) 1.01743(18) 0.59391(9) 0.0319 1.0000 Uani . . . . . . C13 C 0.5936(2) 1.12425(19) 0.63423(10) 0.0385 1.0000 Uani . . . . . . C14 C 0.5557(2) 1.23496(19) 0.68830(9) 0.0386 1.0000 Uani . . . . . . C15 C 0.3882(2) 1.2351(2) 0.69933(9) 0.0382 1.0000 Uani . . . . . . S2 S 0.71424(7) 0.47143(5) 0.14527(2) 0.0434 1.0000 Uani . . . . . . N4 N 0.68002(17) 0.16715(15) 0.10083(7) 0.0311 1.0000 Uani . . . . . . N5 N 0.75125(16) -0.01398(15) -0.00916(7) 0.0296 1.0000 Uani . . . . . . N6 N 0.91929(19) -0.08606(17) -0.17279(7) 0.0393 1.0000 Uani . . . . . . C21 C 0.6601(2) 0.2868(2) 0.15347(9) 0.0334 1.0000 Uani . . . . . . C22 C 0.5957(2) 0.2397(2) 0.21139(9) 0.0382 1.0000 Uani . . . . . . C23 C 0.5576(2) 0.0855(2) 0.21184(10) 0.0417 1.0000 Uani . . . . . . C24 C 0.5820(2) -0.0314(2) 0.15568(9) 0.0377 1.0000 Uani . . . . . . C25 C 0.64583(19) 0.01205(18) 0.09973(8) 0.0304 1.0000 Uani . . . . . . C26 C 0.6881(2) -0.09082(19) 0.03670(9) 0.0312 1.0000 Uani . . . . . . C27 C 0.6675(2) -0.2523(2) 0.02644(10) 0.0412 1.0000 Uani . . . . . . C28 C 0.7184(3) -0.3367(2) -0.03248(11) 0.0487 1.0000 Uani . . . . . . C29 C 0.7861(3) -0.2589(2) -0.07983(10) 0.0437 1.0000 Uani . . . . . . C30 C 0.7994(2) -0.09620(19) -0.06684(9) 0.0327 1.0000 Uani . . . . . . C31 C 0.8657(2) -0.00442(19) -0.11611(8) 0.0322 1.0000 Uani . . . . . . C32 C 0.8721(2) 0.1569(2) -0.10410(10) 0.0388 1.0000 Uani . . . . . . C33 C 0.9348(2) 0.2378(2) -0.15138(10) 0.0435 1.0000 Uani . . . . . . C34 C 0.9904(2) 0.1546(2) -0.20948(10) 0.0433 1.0000 Uani . . . . . . C35 C 0.9800(2) -0.0053(2) -0.21754(10) 0.0443 1.0000 Uani . . . . . . H1 H 0.3391 0.5863 0.4672 0.0303 1.0000 Uiso R . . . . . H2 H 0.7240 0.1925 0.0642 0.0371 1.0000 Uiso R . . . . . H21 H 0.2637 0.3088 0.2781 0.0389 1.0000 Uiso R . . . . . H31 H -0.0156 0.3825 0.2563 0.0470 1.0000 Uiso R . . . . . H41 H -0.1155 0.5609 0.3435 0.0432 1.0000 Uiso R . . . . . H71 H -0.1959 0.6288 0.4551 0.0413 1.0000 Uiso R . . . . . H81 H -0.2546 0.8184 0.5518 0.0454 1.0000 Uiso R . . . . . H91 H -0.0320 0.9933 0.6209 0.0414 1.0000 Uiso R . . . . . H112 H 0.4839 0.9405 0.5561 0.0384 1.0000 Uiso R . . . . . H131 H 0.7089 1.1202 0.6242 0.0465 1.0000 Uiso R . . . . . H141 H 0.6447 1.3149 0.7178 0.0474 1.0000 Uiso R . . . . . H151 H 0.3601 1.3154 0.7370 0.0441 1.0000 Uiso R . . . . . H221 H 0.5785 0.3179 0.2486 0.0466 1.0000 Uiso R . . . . . H231 H 0.5124 0.0557 0.2524 0.0511 1.0000 Uiso R . . . . . H241 H 0.5549 -0.1431 0.1557 0.0479 1.0000 Uiso R . . . . . H271 H 0.6198 -0.3032 0.0601 0.0474 1.0000 Uiso R . . . . . H281 H 0.7064 -0.4473 -0.0402 0.0557 1.0000 Uiso R . . . . . H291 H 0.8255 -0.3104 -0.1200 0.0507 1.0000 Uiso R . . . . . H321 H 0.8341 0.2133 -0.0625 0.0467 1.0000 Uiso R . . . . . H331 H 0.9404 0.3508 -0.1439 0.0522 1.0000 Uiso R . . . . . H341 H 1.0362 0.2104 -0.2421 0.0517 1.0000 Uiso R . . . . . H351 H 1.0209 -0.0661 -0.2579 0.0514 1.0000 Uiso R . . . . . 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 0.0283(2) 0.0357(2) 0.0285(2) -0.00071(16) 0.00426(16) 0.00728(16) N1 0.0246(6) 0.0240(6) 0.0255(7) 0.0028(5) 0.0017(5) 0.0019(5) N2 0.0262(7) 0.0261(7) 0.0287(7) 0.0066(5) 0.0064(5) 0.0071(5) N3 0.0402(8) 0.0354(8) 0.0289(7) 0.0047(6) 0.0104(6) 0.0131(6) C1 0.0286(8) 0.0235(8) 0.0268(8) 0.0047(6) 0.0048(6) -0.0002(6) C2 0.0375(9) 0.0319(9) 0.0276(9) -0.0013(7) 0.0013(7) 0.0009(7) C3 0.0380(10) 0.0427(10) 0.0322(9) -0.0009(8) -0.0081(8) 0.0016(8) C4 0.0302(9) 0.0394(10) 0.0411(10) 0.0044(8) -0.0041(8) 0.0079(7) C5 0.0258(8) 0.0251(8) 0.0342(9) 0.0084(6) 0.0025(7) 0.0031(6) C6 0.0269(8) 0.0268(8) 0.0320(8) 0.0108(6) 0.0042(6) 0.0061(6) C7 0.0277(8) 0.0323(9) 0.0428(10) 0.0145(7) 0.0060(7) 0.0035(7) C8 0.0265(8) 0.0413(10) 0.0464(10) 0.0197(8) 0.0147(7) 0.0107(7) C9 0.0342(9) 0.0392(9) 0.0330(9) 0.0129(7) 0.0143(7) 0.0141(7) C10 0.0292(8) 0.0284(8) 0.0280(8) 0.0112(6) 0.0086(6) 0.0093(6) C11 0.0330(8) 0.0263(8) 0.0258(8) 0.0090(6) 0.0085(7) 0.0090(6) C12 0.0355(9) 0.0283(8) 0.0335(9) 0.0035(7) 0.0124(7) 0.0058(7) C13 0.0358(9) 0.0332(9) 0.0479(11) 0.0077(8) 0.0122(8) 0.0005(7) C14 0.0479(11) 0.0276(9) 0.0394(10) 0.0070(7) 0.0061(8) -0.0006(7) C15 0.0534(11) 0.0304(9) 0.0308(9) 0.0027(7) 0.0087(8) 0.0095(8) S2 0.0595(3) 0.0339(2) 0.0362(3) 0.00420(18) 0.0103(2) 0.0011(2) N4 0.0335(7) 0.0357(8) 0.0253(7) 0.0099(6) 0.0056(6) 0.0006(6) N5 0.0288(7) 0.0296(7) 0.0286(7) 0.0064(6) 0.0000(6) -0.0002(5) N6 0.0408(8) 0.0436(9) 0.0302(8) -0.0009(6) 0.0051(6) 0.0044(6) C21 0.0328(9) 0.0395(10) 0.0276(8) 0.0076(7) 0.0028(7) 0.0031(7) C22 0.0378(10) 0.0506(11) 0.0279(9) 0.0088(8) 0.0079(7) 0.0073(8) C23 0.0387(10) 0.0587(12) 0.0335(10) 0.0213(9) 0.0096(8) 0.0059(8) C24 0.0330(9) 0.0453(10) 0.0372(10) 0.0191(8) 0.0029(7) -0.0005(7) C25 0.0259(8) 0.0349(9) 0.0302(9) 0.0126(7) -0.0015(6) 0.0002(6) C26 0.0276(8) 0.0336(9) 0.0306(9) 0.0105(7) -0.0032(7) 0.0001(6) C27 0.0477(11) 0.0350(10) 0.0402(10) 0.0150(8) 0.0000(8) -0.0023(8) C28 0.0648(13) 0.0280(9) 0.0496(12) 0.0084(8) -0.0005(10) 0.0012(8) C29 0.0551(12) 0.0328(10) 0.0399(10) 0.0017(8) 0.0040(9) 0.0044(8) C30 0.0307(9) 0.0339(9) 0.0298(9) 0.0027(7) -0.0011(7) 0.0016(7) C31 0.0281(8) 0.0371(9) 0.0278(8) 0.0023(7) -0.0001(7) 0.0007(7) C32 0.0422(10) 0.0366(10) 0.0380(10) 0.0030(8) 0.0135(8) 0.0005(8) C33 0.0474(11) 0.0400(10) 0.0444(11) 0.0081(8) 0.0139(9) -0.0022(8) C34 0.0349(10) 0.0588(13) 0.0378(10) 0.0123(9) 0.0097(8) -0.0023(8) C35 0.0417(11) 0.0577(13) 0.0320(10) 0.0020(9) 0.0087(8) 0.0058(9) _refine_ls_extinction_coef 98(12) _refine_ls_extinction_method 'Larson (1970), Equation 22' _oxford_refine_ls_scale 0.4793(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 . C1 . 1.6882(16) yes N1 . C1 . 1.3643(19) yes N1 . C5 . 1.3647(19) yes N1 . H1 . 0.884 no N2 . C6 . 1.3410(19) yes N2 . C10 . 1.3461(19) yes N3 . C11 . 1.3449(19) yes N3 . C15 . 1.337(2) yes C1 . C2 . 1.413(2) yes C2 . C3 . 1.358(2) yes C2 . H21 . 0.968 no C3 . C4 . 1.400(2) yes C3 . H31 . 0.969 no C4 . C5 . 1.365(2) yes C4 . H41 . 0.962 no C5 . C6 . 1.482(2) yes C6 . C7 . 1.388(2) yes C7 . C8 . 1.380(2) yes C7 . H71 . 0.984 no C8 . C9 . 1.377(2) yes C8 . H81 . 0.954 no C9 . C10 . 1.393(2) yes C9 . H91 . 0.946 no C10 . C11 . 1.484(2) yes C11 . C12 . 1.387(2) yes C12 . C13 . 1.379(2) yes C12 . H112 . 0.945 no C13 . C14 . 1.380(2) yes C13 . H131 . 0.968 no C14 . C15 . 1.380(3) yes C14 . H141 . 0.989 no C15 . H151 . 0.983 no S2 . C21 . 1.6831(17) yes N4 . C21 . 1.362(2) yes N4 . C25 . 1.360(2) yes N4 . H2 . 0.894 no N5 . C26 . 1.340(2) yes N5 . C30 . 1.341(2) yes N6 . C31 . 1.344(2) yes N6 . C35 . 1.335(2) yes C21 . C22 . 1.415(2) yes C22 . C23 . 1.363(3) yes C22 . H221 . 0.935 no C23 . C24 . 1.401(3) yes C23 . H231 . 0.980 no C24 . C25 . 1.366(2) yes C24 . H241 . 0.985 no C25 . C26 . 1.481(2) yes C26 . C27 . 1.385(2) yes C27 . C28 . 1.377(3) yes C27 . H271 . 0.961 no C28 . C29 . 1.385(3) yes C28 . H281 . 0.947 no C29 . C30 . 1.393(2) yes C29 . H291 . 0.937 no C30 . C31 . 1.484(2) yes C31 . C32 . 1.383(2) yes C32 . C33 . 1.382(3) yes C32 . H321 . 0.969 no C33 . C34 . 1.379(3) yes C33 . H331 . 0.968 no C34 . C35 . 1.373(3) yes C34 . H341 . 0.962 no C35 . H351 . 0.977 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . N1 . C5 . 125.01(13) yes C1 . N1 . H1 . 116.3 no C5 . N1 . H1 . 118.4 no C6 . N2 . C10 . 117.91(13) yes C11 . N3 . C15 . 117.18(14) yes N1 . C1 . S1 . 120.92(11) yes N1 . C1 . C2 . 115.19(14) yes S1 . C1 . C2 . 123.88(12) yes C1 . C2 . C3 . 121.18(15) yes C1 . C2 . H21 . 118.6 no C3 . C2 . H21 . 120.2 no C2 . C3 . C4 . 120.91(15) yes C2 . C3 . H31 . 120.3 no C4 . C3 . H31 . 118.8 no C3 . C4 . C5 . 118.75(15) yes C3 . C4 . H41 . 120.9 no C5 . C4 . H41 . 120.3 no N1 . C5 . C4 . 118.93(14) yes N1 . C5 . C6 . 116.55(13) yes C4 . C5 . C6 . 124.51(14) yes C5 . C6 . N2 . 115.67(13) yes C5 . C6 . C7 . 120.89(14) yes N2 . C6 . C7 . 123.44(15) yes C6 . C7 . C8 . 118.08(16) yes C6 . C7 . H71 . 119.8 no C8 . C7 . H71 . 122.1 no C7 . C8 . C9 . 119.38(15) yes C7 . C8 . H81 . 121.2 no C9 . C8 . H81 . 119.4 no C8 . C9 . C10 . 119.34(15) yes C8 . C9 . H91 . 120.5 no C10 . C9 . H91 . 120.1 no C9 . C10 . N2 . 121.84(15) yes C9 . C10 . C11 . 121.20(14) yes N2 . C10 . C11 . 116.95(13) yes C10 . C11 . N3 . 116.29(13) yes C10 . C11 . C12 . 121.08(14) yes N3 . C11 . C12 . 122.63(15) yes C11 . C12 . C13 . 119.04(15) yes C11 . C12 . H112 . 119.4 no C13 . C12 . H112 . 121.5 no C12 . C13 . C14 . 118.92(16) yes C12 . C13 . H131 . 119.7 no C14 . C13 . H131 . 121.4 no C13 . C14 . C15 . 118.42(16) yes C13 . C14 . H141 . 121.5 no C15 . C14 . H141 . 120.1 no C14 . C15 . N3 . 123.80(16) yes C14 . C15 . H151 . 118.7 no N3 . C15 . H151 . 117.5 no C21 . N4 . C25 . 126.49(14) yes C21 . N4 . H2 . 116.9 no C25 . N4 . H2 . 116.5 no C26 . N5 . C30 . 118.93(14) yes C31 . N6 . C35 . 117.38(16) yes N4 . C21 . S2 . 119.01(12) yes N4 . C21 . C22 . 114.57(15) yes S2 . C21 . C22 . 126.41(14) yes C21 . C22 . C23 . 120.73(16) yes C21 . C22 . H221 . 117.7 no C23 . C22 . H221 . 121.6 no C22 . C23 . C24 . 121.46(16) yes C22 . C23 . H231 . 119.3 no C24 . C23 . H231 . 119.2 no C23 . C24 . C25 . 118.53(16) yes C23 . C24 . H241 . 121.9 no C25 . C24 . H241 . 119.6 no C24 . C25 . N4 . 118.20(15) yes C24 . C25 . C26 . 127.72(15) yes N4 . C25 . C26 . 114.06(14) yes C25 . C26 . N5 . 114.10(14) yes C25 . C26 . C27 . 123.16(15) yes N5 . C26 . C27 . 122.72(16) yes C26 . C27 . C28 . 118.28(17) yes C26 . C27 . H271 . 120.3 no C28 . C27 . H271 . 121.4 no C27 . C28 . C29 . 119.65(17) yes C27 . C28 . H281 . 119.6 no C29 . C28 . H281 . 120.8 no C28 . C29 . C30 . 118.81(17) yes C28 . C29 . H291 . 123.2 no C30 . C29 . H291 . 118.0 no C29 . C30 . N5 . 121.58(16) yes C29 . C30 . C31 . 122.08(16) yes N5 . C30 . C31 . 116.34(14) yes C30 . C31 . N6 . 116.59(15) yes C30 . C31 . C32 . 121.53(15) yes N6 . C31 . C32 . 121.88(16) yes C31 . C32 . C33 . 119.64(16) yes C31 . C32 . H321 . 120.4 no C33 . C32 . H321 . 120.0 no C32 . C33 . C34 . 118.67(18) yes C32 . C33 . H331 . 120.9 no C34 . C33 . H331 . 120.4 no C33 . C34 . C35 . 118.10(17) yes C33 . C34 . H341 . 119.0 no C35 . C34 . H341 . 122.9 no C34 . C35 . N6 . 124.33(17) yes C34 . C35 . H351 . 119.2 no N6 . C35 . H351 . 116.4 no