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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in the # # Journal of Applied Crystallography. It conforms to the requirements of # # Notes for Authors for the Journal of Applied Crystallography, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## # cimetidine, C10H16N6S, form C: CIF for the superspace model #======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 13/04/2012' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code he5576 _journal_techeditor_code ? _journal_paper_category ? _journal_coden_ASTM ? _journal_name_full 'Journal of Applied Crystallography' _journal_year 2013 _journal_volume 46 _journal_issue ? _journal_page_first 99 _journal_page_last 107 _journal_paper_doi https://doi.org/10.1107/S0021889812048133 _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Arakcheeva, Alla' _publ_contact_author_address ;Crystallography Competence Center Ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; _publ_contact_author_email 'allaarakcheeva@gmail.com' _publ_contact_author_fax ? _publ_contact_author_phone '+41 21 6930638' _publ_requested_journal 'JAC' _publ_requested_category ? #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Cimetidine, C~10~H~16~N~6~S, form C: crystal structure and modelling of polytypes using the superspace approach ; loop_ _publ_author_name _publ_author_address 'Arakcheeva, Alla' ;Crystallography Competence Center Ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland Phase Solutions Sarl Chemin des Mesanges 7 Lausanne CH-1012 Switzerland ; 'Pattison, Philip' ;Swiss-Norwegian Beam Lines at ESRF BP-220 Grenoble 38043 France Crystallography Competence Center Ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; 'Bauer-Brandl, Annette' ;Department of Physics, Chemistry and Pharmacy University of Southern Denmark, ampusvej 55 DK-5230 Odense M Denmark ; 'Birkedale, Henrik' ;Department of Chemistry and iNANO Aarhus University Langelandsgade 140 8000 Aarhus Denmark ; 'Chapuis, Gervais' ;Crystallography Competence Center Ecole Polytechnique Federale de Lausanne 1015 Lausanne Switzerland ; #======================================================================= data_Supercell #======================================================================= # 3. CHEMICAL DATA _chemical_name_systematic ; N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine ; _chemical_name_common Cimetidine _chemical_formula_moiety 'C10 H16 N6 S1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C10 H16 N6 S1' _chemical_formula_weight 252.36 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 4. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' _space_group_IT_number 15 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.904(10) _cell_length_b 4.8500(10) _cell_length_c 18.760(5) _cell_angle_alpha 90 _cell_angle_beta 74.340(10) _cell_angle_gamma 90 _cell_volume 7263(3) _cell_formula_units_Z 24 _cell_measurement_reflns_used 15754 _cell_measurement_theta_min 2.75 _cell_measurement_theta_max 25.46 _cell_measurement_temperature 100 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 1.385 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 3216 _exptl_absorpt_coefficient_mu 0.341 _exptl_crystal_description needle _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.005 _exptl_crystal_size_min 0.002 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 5. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'synchrotron' _diffrn_source 'synchrotron' _diffrn_radiation_wavelength 0.8 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device 'MAR Research' _diffrn_measurement_device_type 'MAR345' _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method 'Image plateImage plate' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 15754 _diffrn_reflns_theta_min 2.75 _diffrn_reflns_theta_max 25.46 _diffrn_reflns_theta_full 25.46 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0336 _diffrn_reflns_av_unetI/netI 0.0106 _diffrn_reflns_limit_h_min -88 _diffrn_reflns_limit_h_max 87 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray #======================================================================= # 6. REFINEMENT DATA _reflns_number_total 4725 _reflns_number_gt 3822 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_gt 0.0582 _refine_ls_R_factor_all 0.0608 _refine_ls_wR_factor_ref 0.0713 _refine_ls_goodness_of_fit_ref 4.54 _refine_ls_goodness_of_fit_gt 4.15 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 4668 _refine_ls_number_parameters 460 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment 'constr' _refine_ls_shift/su_max 0.0046 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 0.40 _refine_diff_density_min -0.41 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _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 C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31 20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156 H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038 N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126 0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529 S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.9053 1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution JANA2006 _computing_structure_refinement JANA2006 _computing_molecular_graphics PLATON _computing_publication_material ? #======================================================================= # 7. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS _atom_sites_solution_primary direct _atom_sites_solution_secondary iterative loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group S1a S 0.503019(10) 0.05176(19) 0.61024(5) Uani 0.0138(3) 8 1 d . . . N1a N 0.45295(3) 0.1772(6) 0.78800(16) Uani 0.0142(10) 8 1 d . . . C3a C 0.46708(4) 0.3119(7) 0.74755(19) Uani 0.0120(12) 8 1 d . . . N2a N 0.45888(4) -0.0063(6) 0.67547(16) Uani 0.0143(10) 8 1 d . . . C5a C 0.48484(4) 0.2673(7) 0.61338(18) Uani 0.0140(11) 8 1 d . . . C2a C 0.47058(4) 0.1973(7) 0.67842(19) Uani 0.0130(12) 8 1 d . . . C1a C 0.44866(4) -0.0087(8) 0.74282(20) Uani 0.0164(13) 8 1 d . . . N5a N 0.55565(4) 0.5129(6) 0.55095(16) Uani 0.0156(10) 8 1 d . . . N3a N 0.54751(3) 0.2528(6) 0.46456(16) Uani 0.0151(10) 8 1 d . . . C6a C 0.51809(4) 0.2386(8) 0.53785(18) Uani 0.0133(11) 8 1 d . . . C10a C 0.56450(4) 0.7213(8) 0.56566(19) Uani 0.0151(12) 8 1 d . . . C7a C 0.53519(4) 0.1049(8) 0.52267(19) Uani 0.0142(12) 8 1 d . . . C8a C 0.55690(4) 0.4559(7) 0.47886(19) Uani 0.0124(12) 8 1 d . . . C4a C 0.47599(4) 0.5288(8) 0.7794(2) Uani 0.0164(13) 8 1 d . . . N6a N 0.57153(4) 0.9033(7) 0.58504(16) Uani 0.0176(11) 8 1 d . . . N4a N 0.56680(3) 0.5967(6) 0.42323(16) Uani 0.0148(10) 8 1 d . . . C9a C 0.56919(4) 0.5228(8) 0.34649(19) Uani 0.0167(13) 8 1 d . . . H1c1a H 0.43918 -0.129551 0.758089 Uani 0.0197 8 1 d . . . H1n1a H 0.447748 0.206483 0.834237 Uani 0.017 8 1 d . . . H1c4a H 0.483689 0.442399 0.802554 Uani 0.0197 8 1 d . . . H2c4a H 0.482034 0.64831 0.7405 Uani 0.0197 8 1 d . . . H3c4a H 0.467961 0.634615 0.815462 Uani 0.0197 8 1 d . . . H1c5a H 0.481477 0.242764 0.568676 Uani 0.0168 8 1 d . . . H2c5a H 0.487794 0.457715 0.616048 Uani 0.0168 8 1 d . . . H1c6a H 0.514449 0.238117 0.493416 Uani 0.016 8 1 d . . . H2c6a H 0.518782 0.426166 0.553137 Uani 0.016 8 1 d . . . H1c7a H 0.53448 -0.083029 0.507754 Uani 0.0171 8 1 d . . . H2c7a H 0.538781 0.103749 0.567232 Uani 0.0171 8 1 d . . . H1n3a H 0.548721 0.205472 0.418681 Uani 0.0182 8 1 d . . . H1n4a H 0.572091 0.739837 0.433514 Uani 0.0178 8 1 d . . . H2c9a H 0.573574 0.338888 0.338335 Uani 0.02 8 1 d . . . H1c9a H 0.576925 0.649002 0.315576 Uani 0.02 8 1 d . . . H3c9a H 0.558641 0.531512 0.334567 Uani 0.02 8 1 d . . . S1b S 0.338982(11) 0.09204(19) 0.61518(5) Uani 0.0163(3) 8 1 d . . . N1b N 0.29041(4) 0.1555(6) 0.79823(16) Uani 0.0168(11) 8 1 d . . . C3b C 0.30389(4) 0.3079(7) 0.75956(19) Uani 0.0152(12) 8 1 d . . . N2b N 0.29538(4) 0.0224(6) 0.68163(16) Uani 0.0169(11) 8 1 d . . . C5b C 0.32082(4) 0.3171(7) 0.62429(19) Uani 0.0155(12) 8 1 d . . . C2b C 0.30688(4) 0.2243(7) 0.68787(19) Uani 0.0140(12) 8 1 d . . . C1b C 0.28580(5) -0.0114(8) 0.7498(2) Uani 0.0195(13) 8 1 d . . . N5b N 0.39189(4) 0.5630(6) 0.56047(16) Uani 0.0160(11) 8 1 d . . . N3b N 0.38369(4) 0.3006(6) 0.47484(16) Uani 0.0154(10) 8 1 d . . . C6b C 0.35421(4) 0.2883(8) 0.54696(19) Uani 0.0159(12) 8 1 d . . . C10b C 0.40095(4) 0.7682(8) 0.57503(19) Uani 0.0150(12) 8 1 d . . . C7b C 0.37128(4) 0.1538(8) 0.53229(19) Uani 0.0161(12) 8 1 d . . . C8b C 0.39318(4) 0.5036(7) 0.4890(2) Uani 0.0144(13) 8 1 d . . . C4b C 0.31248(5) 0.5144(8) 0.7953(2) Uani 0.0193(14) 8 1 d . . . N6b N 0.40831(4) 0.9462(7) 0.59387(16) Uani 0.0183(11) 8 1 d . . . N4b N 0.40329(3) 0.6413(7) 0.43255(15) Uani 0.0156(11) 8 1 d . . . C9b C 0.40568(4) 0.5657(8) 0.3558(2) Uani 0.0206(14) 8 1 d . . . H1c1b H 0.276653 -0.139546 0.763192 Uani 0.0234 8 1 d . . . H1n1b H 0.285693 0.164873 0.845589 Uani 0.0202 8 1 d . . . H1c4b H 0.304474 0.597884 0.836381 Uani 0.0231 8 1 d . . . H2c4b H 0.321019 0.424433 0.812688 Uani 0.0231 8 1 d . . . H3c4b H 0.317495 0.653968 0.759998 Uani 0.0231 8 1 d . . . H1c5b H 0.323818 0.503202 0.632574 Uani 0.0186 8 1 d . . . H2c5b H 0.317279 0.309519 0.579642 Uani 0.0186 8 1 d . . . H1c6b H 0.350883 0.295957 0.501798 Uani 0.0191 8 1 d . . . H2c6b H 0.354772 0.472504 0.564841 Uani 0.0191 8 1 d . . . H1c7b H 0.374764 0.15146 0.577104 Uani 0.0194 8 1 d . . . H2c7b H 0.370563 -0.03403 0.517267 Uani 0.0194 8 1 d . . . H1n3b H 0.384959 0.252935 0.428952 Uani 0.0185 8 1 d . . . H1n4b H 0.4087 0.783463 0.442517 Uani 0.0187 8 1 d . . . H2c9b H 0.413219 0.693851 0.324606 Uani 0.0247 8 1 d . . . H1c9b H 0.410303 0.383253 0.347611 Uani 0.0247 8 1 d . . . H3c9b H 0.395092 0.569772 0.344113 Uani 0.0247 8 1 d . . . S1c S 0.667026(11) -0.01787(19) 0.60291(5) Uani 0.0166(3) 8 1 d . . . N1c N 0.61657(4) 0.1521(6) 0.77287(17) Uani 0.0191(11) 8 1 d . . . C3c C 0.63107(4) 0.2794(7) 0.73266(19) Uani 0.0153(12) 8 1 d . . . N2c N 0.62296(4) -0.0478(6) 0.66253(17) Uani 0.0176(11) 8 1 d . . . C5c C 0.64958(4) 0.2117(8) 0.60153(19) Uani 0.0157(12) 8 1 d . . . C2c C 0.63485(4) 0.1540(8) 0.66499(19) Uani 0.0159(12) 8 1 d . . . C1c C 0.61237(5) -0.0409(8) 0.7290(2) Uani 0.0190(13) 8 1 d . . . N5c N 0.72165(4) 0.3496(7) 0.54827(16) Uani 0.0192(11) 8 1 d . . . N3c N 0.71249(4) 0.1272(6) 0.45911(16) Uani 0.0159(10) 8 1 d . . . C6c C 0.68308(4) 0.1477(8) 0.53083(19) Uani 0.0155(12) 8 1 d . . . C10c C 0.73124(5) 0.5373(9) 0.5676(2) Uani 0.0227(14) 8 1 d . . . C7c C 0.69950(4) -0.0129(8) 0.51493(19) Uani 0.0154(12) 8 1 d . . . C8c C 0.72277(4) 0.3112(8) 0.47635(19) Uani 0.0142(12) 8 1 d . . . C4c C 0.63974(5) 0.4965(8) 0.7645(2) Uani 0.0203(14) 8 1 d . . . N6c N 0.73844(5) 0.6945(9) 0.59302(19) Uani 0.0387(14) 8 1 d . . . N4c N 0.73337(4) 0.4505(7) 0.42261(16) Uani 0.0208(11) 8 1 d . . . C9c C 0.73508(5) 0.4086(9) 0.3445(2) Uani 0.0288(15) 8 1 d . . . H1c1c H 0.602783 -0.159349 0.744529 Uani 0.0228 8 1 d . . . H1n1c H 0.611102 0.189419 0.818334 Uani 0.0229 8 1 d . . . H1c4c H 0.64505 0.62468 0.726406 Uani 0.0243 8 1 d . . . H2c4c H 0.648052 0.412579 0.784577 Uani 0.0243 8 1 d . . . H3c4c H 0.631724 0.592151 0.803104 Uani 0.0243 8 1 d . . . H1c5c H 0.653005 0.399902 0.603763 Uani 0.0188 8 1 d . . . H2c5c H 0.646548 0.186818 0.556042 Uani 0.0188 8 1 d . . . H1c6c H 0.67943 0.159227 0.486504 Uani 0.0186 8 1 d . . . H2c6c H 0.684846 0.331887 0.545858 Uani 0.0186 8 1 d . . . H1c7c H 0.697843 -0.194532 0.497825 Uani 0.0185 8 1 d . . . H2c7c H 0.702936 -0.030075 0.559655 Uani 0.0185 8 1 d . . . H1n3c H 0.713596 0.089634 0.41269 Uani 0.019 8 1 d . . . H1n4c H 0.739673 0.57452 0.435147 Uani 0.025 8 1 d . . . H2c9c H 0.743924 0.523382 0.316036 Uani 0.0346 8 1 d . . . H1c9c H 0.724757 0.456032 0.333579 Uani 0.0346 8 1 d . . . H3c9c H 0.737681 0.218749 0.332141 Uani 0.0346 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1a S 0.0105(5) 0.0156(5) 0.0144(5) -0.0018(4) -0.0019(4) 0.0031(4) N1a N 0.0121(16) 0.0182(17) 0.0114(16) 0.0007(13) -0.0016(14) 0.0043(14) C3a C 0.0078(17) 0.0133(19) 0.0156(19) 0.0046(15) -0.0043(15) 0.0012(16) N2a N 0.0133(15) 0.0161(17) 0.0138(17) -0.0017(13) -0.0039(14) 0.0027(13) C5a C 0.0151(18) 0.0137(19) 0.0131(18) -0.0011(16) -0.0036(15) 0.0030(17) C2a C 0.0123(18) 0.0130(19) 0.0150(19) 0.0038(16) -0.0059(16) 0.0034(16) C1a C 0.014(2) 0.018(2) 0.017(2) -0.0019(16) -0.0032(18) 0.0059(17) N5a N 0.0141(15) 0.0173(17) 0.0144(17) -0.0056(14) -0.0023(14) 0.0006(13) N3a N 0.0113(14) 0.0214(17) 0.0128(16) -0.0035(14) -0.0033(14) -0.0017(14) C6a C 0.0120(17) 0.0152(19) 0.0126(19) -0.0018(16) -0.0032(15) 0.0005(17) C10a C 0.0145(18) 0.020(2) 0.0096(18) 0.0047(19) -0.0005(16) 0.0041(17) C7a C 0.0136(17) 0.0161(19) 0.0143(19) -0.0007(16) -0.0059(16) -0.0017(17) C8a C 0.0068(17) 0.016(2) 0.014(2) 0.0032(16) -0.0018(16) -0.0007(16) C4a C 0.016(2) 0.018(2) 0.016(2) 0.0003(16) -0.0051(17) -0.0009(16) N6a N 0.0174(16) 0.0182(18) 0.0170(17) 0.0015(15) -0.0043(14) -0.0023(14) N4a N 0.0134(16) 0.0144(17) 0.0164(17) -0.0040(13) -0.0034(14) -0.0016(14) C9a C 0.014(2) 0.023(2) 0.0124(19) -0.0030(17) -0.0037(16) 0.0036(17) H1c1a H 0.017219 0.021162 0.02011 -0.002245 -0.003893 0.007118 H1n1a H 0.014503 0.021784 0.013621 0.000809 -0.001957 0.005109 H1c4a H 0.019172 0.0213 0.019159 0.000414 -0.006083 -0.001079 H2c4a H 0.019172 0.0213 0.019159 0.000414 -0.006083 -0.001079 H3c4a H 0.019172 0.0213 0.019159 0.000414 -0.006083 -0.001079 H1c5a H 0.01807 0.016443 0.015703 -0.001352 -0.004328 0.003608 H2c5a H 0.01807 0.016443 0.015703 -0.001352 -0.004328 0.003608 H1c6a H 0.014429 0.018251 0.015086 -0.002204 -0.003828 0.000639 H2c6a H 0.014429 0.018251 0.015086 -0.002204 -0.003828 0.000639 H1c7a H 0.0163 0.019297 0.017124 -0.000893 -0.007109 -0.002067 H2c7a H 0.0163 0.019297 0.017124 -0.000893 -0.007109 -0.002067 H1n3a H 0.013531 0.025676 0.015311 -0.004213 -0.003965 -0.002052 H1n4a H 0.016114 0.017274 0.019657 -0.004774 -0.004137 -0.001929 H2c9a H 0.017119 0.027998 0.014898 -0.003639 -0.004405 0.004321 H1c9a H 0.017119 0.027998 0.014898 -0.003639 -0.004405 0.004321 H3c9a H 0.017119 0.027998 0.014898 -0.003639 -0.004405 0.004321 S1b S 0.0156(5) 0.0153(5) 0.0171(5) -0.0032(4) -0.0030(4) 0.0026(4) N1b N 0.0171(17) 0.0244(18) 0.0084(16) 0.0015(14) -0.0024(15) -0.0012(15) C3b C 0.0149(18) 0.015(2) 0.016(2) 0.0013(16) -0.0057(16) 0.0018(16) N2b N 0.0164(16) 0.0209(18) 0.0126(17) -0.0048(14) -0.0024(14) 0.0016(13) C5b C 0.0176(18) 0.014(2) 0.0153(19) -0.0019(16) -0.0049(16) 0.0008(16) C2b C 0.0131(18) 0.015(2) 0.0135(19) 0.0021(16) -0.0033(15) -0.0018(16) C1b C 0.018(2) 0.025(2) 0.017(2) -0.0031(17) -0.0064(18) -0.0009(18) N5b N 0.0136(15) 0.0163(17) 0.0171(18) -0.0039(14) -0.0027(14) -0.0002(14) N3b N 0.0133(15) 0.0166(17) 0.0150(16) -0.0042(14) -0.0015(14) -0.0013(14) C6b C 0.0163(18) 0.014(2) 0.0176(19) -0.0025(16) -0.0056(16) 0.0017(17) C10b C 0.0127(18) 0.019(2) 0.0108(18) 0.0056(18) 0.0013(16) 0.0006(17) C7b C 0.0174(18) 0.016(2) 0.017(2) -0.0043(17) -0.0064(16) 0.0017(17) C8b C 0.0102(18) 0.015(2) 0.018(2) 0.0031(16) -0.0039(17) -0.0005(17) C4b C 0.023(2) 0.021(2) 0.016(2) 0.0008(17) -0.0080(18) -0.0048(16) N6b N 0.0210(17) 0.0194(18) 0.0147(17) 0.0007(15) -0.0050(14) -0.0021(14) N4b N 0.0139(16) 0.0171(18) 0.0163(17) -0.0017(14) -0.0049(14) -0.0020(15) C9b C 0.019(2) 0.026(2) 0.018(2) -0.0030(18) -0.0057(17) 0.0052(18) H1c1b H 0.021803 0.029486 0.019997 -0.003678 -0.007641 -0.00107 H1n1b H 0.020504 0.029306 0.010115 0.001836 -0.002931 -0.001401 H1c4b H 0.027288 0.02518 0.018867 0.000929 -0.009561 -0.005798 H2c4b H 0.027288 0.02518 0.018867 0.000929 -0.009561 -0.005798 H3c4b H 0.027288 0.02518 0.018867 0.000929 -0.009561 -0.005798 H1c5b H 0.021143 0.016548 0.018403 -0.00232 -0.005833 0.000976 H2c5b H 0.021143 0.016548 0.018403 -0.00232 -0.005833 0.000976 H1c6b H 0.019502 0.017312 0.021117 -0.002991 -0.006678 0.002031 H2c6b H 0.019502 0.017312 0.021117 -0.002991 -0.006678 0.002031 H1c7b H 0.020893 0.018653 0.01984 -0.005207 -0.007717 0.002056 H2c7b H 0.020893 0.018653 0.01984 -0.005207 -0.007717 0.002056 H1n3b H 0.015986 0.019906 0.017961 -0.005034 -0.001845 -0.001523 H1n4b H 0.016738 0.020573 0.019537 -0.002038 -0.005934 -0.002412 H2c9b H 0.022323 0.031243 0.021038 -0.003586 -0.006882 0.006198 H1c9b H 0.022323 0.031243 0.021038 -0.003586 -0.006882 0.006198 H3c9b H 0.022323 0.031243 0.021038 -0.003586 -0.006882 0.006198 S1c S 0.0148(5) 0.0164(5) 0.0173(5) -0.0025(4) -0.0021(4) 0.0051(4) N1c N 0.0183(17) 0.0255(18) 0.0119(17) 0.0014(15) -0.0015(14) 0.0032(15) C3c C 0.0143(18) 0.015(2) 0.016(2) 0.0027(16) -0.0040(16) 0.0049(17) N2c N 0.0163(16) 0.0177(17) 0.0185(18) -0.0012(14) -0.0041(15) 0.0057(14) C5c C 0.0186(18) 0.015(2) 0.0129(18) -0.0021(16) -0.0037(15) 0.0001(17) C2c C 0.0182(19) 0.015(2) 0.015(2) -0.0003(16) -0.0058(17) 0.0064(16) C1c C 0.016(2) 0.019(2) 0.022(2) -0.0015(17) -0.0043(19) 0.0095(18) N5c N 0.0223(17) 0.0226(18) 0.0120(17) -0.0096(15) -0.0036(14) -0.0015(14) N3c N 0.0151(15) 0.0230(18) 0.0085(16) -0.0064(14) -0.0016(14) -0.0025(14) C6c C 0.0177(18) 0.0140(19) 0.0141(19) -0.0048(16) -0.0029(16) 0.0008(17) C10c C 0.020(2) 0.034(3) 0.010(2) -0.007(2) 0.0029(18) -0.0019(19) C7c C 0.0166(18) 0.016(2) 0.014(2) -0.0106(16) -0.0060(16) 0.0028(17) C8c C 0.0109(18) 0.020(2) 0.0094(19) -0.0012(17) 0.0021(15) -0.0016(16) C4c C 0.019(2) 0.026(2) 0.017(2) 0.0030(17) -0.0079(18) 0.0016(17) N6c N 0.041(2) 0.055(3) 0.0173(18) -0.030(2) -0.0021(17) -0.0047(19) N4c N 0.0219(18) 0.0263(19) 0.0133(17) -0.0138(15) -0.0031(15) -0.0022(15) C9c C 0.028(2) 0.040(3) 0.015(2) -0.021(2) -0.0021(18) -0.0027(19) H1c1c H 0.01865 0.023201 0.02613 -0.001812 -0.005106 0.011348 H1n1c H 0.021921 0.030654 0.014293 0.001706 -0.001772 0.003843 H1c4c H 0.023323 0.03155 0.020154 0.00365 -0.009498 0.001905 H2c4c H 0.023323 0.03155 0.020154 0.00365 -0.009498 0.001905 H3c4c H 0.023323 0.03155 0.020154 0.00365 -0.009498 0.001905 H1c5c H 0.022328 0.018324 0.015469 -0.002469 -0.004429 0.000077 H2c5c H 0.022328 0.018324 0.015469 -0.002469 -0.004429 0.000077 H1c6c H 0.021237 0.016756 0.016893 -0.005703 -0.003456 0.001003 H2c6c H 0.021237 0.016756 0.016893 -0.005703 -0.003456 0.001003 H1c7c H 0.019933 0.01958 0.017128 -0.012759 -0.007146 0.003412 H2c7c H 0.019933 0.01958 0.017128 -0.012759 -0.007146 0.003412 H1n3c H 0.018155 0.027638 0.01017 -0.007644 -0.001922 -0.003026 H1n4c H 0.026331 0.031598 0.015901 -0.016518 -0.003716 -0.002622 H2c9c H 0.034186 0.048428 0.018444 -0.025573 -0.002507 -0.003286 H1c9c H 0.034186 0.048428 0.018444 -0.025573 -0.002507 -0.003286 H3c9c H 0.034186 0.048428 0.018444 -0.025573 -0.002507 -0.003286 #======================================================================= # 8. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1a C5a . . 1.822(4) ? S1a C6a . . 1.820(3) ? N1a C3a . . 1.376(4) ? N1a C1a . . 1.349(5) ? N1a H1n1a . . 0.87 ? C3a C2a . . 1.368(5) ? C3a C4a . . 1.499(5) ? N2a C2a . . 1.396(5) ? N2a C1a . . 1.318(4) ? C5a C2a . . 1.491(4) ? C5a H1c5a . . 0.96 ? C5a H2c5a . . 0.96 ? C1a H1c1a . . 0.96 ? C1a H1n1a . . 1.9915 ? N5a C10a . . 1.321(5) ? N5a C8a . . 1.357(5) ? N3a C7a . . 1.465(4) ? N3a C8a . . 1.327(5) ? N3a H1n3a . . 0.87 ? C6a C7a . . 1.515(5) ? C6a H1c6a . . 0.96 ? C6a H2c6a . . 0.96 ? C10a N6a . . 1.169(5) ? C7a H1c7a . . 0.96 ? C7a H2c7a . . 0.96 ? C8a N4a . . 1.329(4) ? C8a H1n3a . . 1.9034 ? C8a H1n4a . . 1.9047 ? C4a H1c4a . . 0.96 ? C4a H2c4a . . 0.96 ? C4a H3c4a . . 0.96 ? N4a C9a . . 1.444(5) ? N4a H1n4a . . 0.87 ? N4a H2c9a . . 1.9831 ? N4a H1c9a . . 1.9831 ? N4a H3c9a . . 1.9831 ? C9a H2c9a . . 0.96 ? C9a H1c9a . . 0.96 ? C9a H3c9a . . 0.96 ? H1c4a H2c4a . . 1.5677 ? H1c4a H3c4a . . 1.5676 ? H2c4a H3c4a . . 1.5676 ? H1c5a H2c5a . . 1.5499 ? H1c6a H2c6a . . 1.5599 ? H1c7a H2c7a . . 1.5516 ? H2c9a H1c9a . . 1.5677 ? H2c9a H3c9a . . 1.5677 ? H1c9a H3c9a . . 1.5677 ? S1b C5b . . 1.830(4) ? S1b C6b . . 1.807(3) ? N1b C3b . . 1.372(4) ? N1b C1b . . 1.347(5) ? N1b H1n1b . . 0.87 ? C3b C2b . . 1.362(5) ? C3b C4b . . 1.490(6) ? N2b C2b . . 1.394(5) ? N2b C1b . . 1.321(4) ? C5b C2b . . 1.489(4) ? C5b H1c5b . . 0.96 ? C5b H2c5b . . 0.96 ? C1b H1c1b . . 0.96 ? C1b H1n1b . . 1.9882 ? N5b C10b . . 1.319(5) ? N5b C8b . . 1.348(5) ? N3b C7b . . 1.459(4) ? N3b C8b . . 1.331(5) ? N3b H1c7b . . 1.9962 ? N3b H2c7b . . 1.9962 ? N3b H1n3b . . 0.87 ? C6b C7b . . 1.514(5) ? C6b H1c6b . . 0.96 ? C6b H2c6b . . 0.96 ? C10b N6b . . 1.166(5) ? C7b H1c7b . . 0.96 ? C7b H2c7b . . 0.96 ? C8b N4b . . 1.338(4) ? C8b H1n3b . . 1.9036 ? C8b H1n4b . . 1.911 ? C4b H1c4b . . 0.96 ? C4b H2c4b . . 0.96 ? C4b H3c4b . . 0.96 ? N4b C9b . . 1.447(5) ? N4b H1n4b . . 0.87 ? N4b H2c9b . . 1.9857 ? N4b H1c9b . . 1.9857 ? N4b H3c9b . . 1.9857 ? C9b H2c9b . . 0.96 ? C9b H1c9b . . 0.96 ? C9b H3c9b . . 0.96 ? H1c4b H2c4b . . 1.5676 ? H1c4b H3c4b . . 1.5676 ? H2c4b H3c4b . . 1.5677 ? H1c5b H2c5b . . 1.5662 ? H1c6b H2c6b . . 1.5626 ? H1c7b H2c7b . . 1.5498 ? H2c9b H1c9b . . 1.5677 ? H2c9b H3c9b . . 1.5677 ? H1c9b H3c9b . . 1.5677 ? S1c C5c . . 1.831(4) ? S1c C6c . . 1.809(3) ? N1c C3c . . 1.380(4) ? N1c C1c . . 1.352(5) ? N1c H1n1c . . 0.87 ? C3c C2c . . 1.366(5) ? C3c C4c . . 1.488(6) ? N2c C2c . . 1.399(5) ? N2c C1c . . 1.317(4) ? C5c C2c . . 1.484(4) ? C5c H1c5c . . 0.96 ? C5c H2c5c . . 0.96 ? C1c H1c1c . . 0.96 ? C1c H1n1c . . 1.9931 ? N5c C10c . . 1.323(5) ? N5c C8c . . 1.340(5) ? N3c C7c . . 1.452(4) ? N3c C8c . . 1.333(5) ? N3c H1c7c . . 1.99 ? N3c H2c7c . . 1.99 ? N3c H1n3c . . 0.87 ? C6c C7c . . 1.526(5) ? C6c H1c6c . . 0.96 ? C6c H2c6c . . 0.96 ? C10c N6c . . 1.148(6) ? C7c H1c7c . . 0.96 ? C7c H2c7c . . 0.96 ? C8c N4c . . 1.329(4) ? C8c H1n3c . . 1.9107 ? C8c H1n4c . . 1.8991 ? C4c H1c4c . . 0.96 ? C4c H2c4c . . 0.96 ? C4c H3c4c . . 0.96 ? N4c C9c . . 1.448(5) ? N4c H1n4c . . 0.87 ? N4c H2c9c . . 1.9859 ? N4c H1c9c . . 1.9859 ? N4c H3c9c . . 1.9859 ? C9c H2c9c . . 0.96 ? C9c H1c9c . . 0.96 ? C9c H3c9c . . 0.96 ? H1c4c H2c4c . . 1.5677 ? H1c4c H3c4c . . 1.5677 ? H2c4c H3c4c . . 1.5677 ? H1c5c H2c5c . . 1.554 ? H1c6c H2c6c . . 1.5533 ? H1c7c H2c7c . . 1.557 ? H2c9c H1c9c . . 1.5677 ? H2c9c H3c9c . . 1.5677 ? H1c9c H3c9c . . 1.5676 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C5a S1a C6a . . . 97.67(15) ? C3a N1a C1a . . . 107.5(3) ? C3a N1a H1n1a . . . 126.25 ? C1a N1a H1n1a . . . 126.26 ? N1a C3a C2a . . . 105.1(3) ? N1a C3a C4a . . . 123.4(3) ? C2a C3a C4a . . . 131.4(3) ? C2a N2a C1a . . . 104.0(3) ? S1a C5a C2a . . . 111.2(3) ? S1a C5a H1c5a . . . 109.47 ? S1a C5a H2c5a . . . 109.47 ? C2a C5a H1c5a . . . 109.47 ? C2a C5a H2c5a . . . 109.47 ? H1c5a C5a H2c5a . . . 107.65 ? C3a C2a N2a . . . 110.7(3) ? C3a C2a C5a . . . 127.0(3) ? N2a C2a C5a . . . 122.3(3) ? N1a C1a N2a . . . 112.7(3) ? N1a C1a H1c1a . . . 123.65 ? N1a C1a H1n1a . . . 20.63 ? N2a C1a H1c1a . . . 123.65 ? N2a C1a H1n1a . . . 133.33 ? H1c1a C1a H1n1a . . . 103.02 ? C10a N5a C8a . . . 117.8(3) ? C7a N3a C8a . . . 122.8(3) ? C7a N3a H1n3a . . . 118.58 ? C8a N3a H1n3a . . . 118.58 ? S1a C6a C7a . . . 110.3(2) ? S1a C6a H1c6a . . . 109.47 ? S1a C6a H2c6a . . . 109.47 ? C7a C6a H1c6a . . . 109.47 ? C7a C6a H2c6a . . . 109.47 ? H1c6a C6a H2c6a . . . 108.67 ? N5a C10a N6a . . . 174.1(3) ? N3a C7a C6a . . . 111.1(3) ? N3a C7a H1c7a . . . 109.47 ? N3a C7a H2c7a . . . 109.47 ? C6a C7a H1c7a . . . 109.47 ? C6a C7a H2c7a . . . 109.47 ? H1c7a C7a H2c7a . . . 107.83 ? N5a C8a N3a . . . 117.5(3) ? N5a C8a N4a . . . 122.9(3) ? N5a C8a H1n3a . . . 141.05 ? N5a C8a H1n4a . . . 99.29 ? N3a C8a N4a . . . 119.6(3) ? N3a C8a H1n3a . . . 23.66 ? N3a C8a H1n4a . . . 143.09 ? N4a C8a H1n3a . . . 96.06 ? N4a C8a H1n4a . . . 23.66 ? H1n3a C8a H1n4a . . . 119.66 ? C3a C4a H1c4a . . . 109.47 ? C3a C4a H2c4a . . . 109.47 ? C3a C4a H3c4a . . . 109.48 ? H1c4a C4a H2c4a . . . 109.47 ? H1c4a C4a H3c4a . . . 109.47 ? H2c4a C4a H3c4a . . . 109.47 ? C8a N4a C9a . . . 123.0(3) ? C8a N4a H1n4a . . . 118.51 ? C8a N4a H2c9a . . . 106.71 ? C8a N4a H1c9a . . . 150.13 ? C8a N4a H3c9a . . . 107.36 ? C9a N4a H1n4a . . . 118.51 ? C9a N4a H2c9a . . . 27.16 ? C9a N4a H1c9a . . . 27.16 ? C9a N4a H3c9a . . . 27.16 ? H1n4a N4a H2c9a . . . 129.11 ? H1n4a N4a H1c9a . . . 91.36 ? H1n4a N4a H3c9a . . . 128.28 ? H2c9a N4a H1c9a . . . 46.56 ? H2c9a N4a H3c9a . . . 46.57 ? H1c9a N4a H3c9a . . . 46.57 ? N4a C9a H2c9a . . . 109.47 ? N4a C9a H1c9a . . . 109.47 ? N4a C9a H3c9a . . . 109.47 ? H2c9a C9a H1c9a . . . 109.47 ? H2c9a C9a H3c9a . . . 109.47 ? H1c9a C9a H3c9a . . . 109.47 ? N1a H1n1a C1a . . . 33.12 ? C4a H1c4a H2c4a . . . 35.26 ? C4a H1c4a H3c4a . . . 35.26 ? H2c4a H1c4a H3c4a . . . 60 ? C4a H2c4a H1c4a . . . 35.26 ? C4a H2c4a H3c4a . . . 35.26 ? H1c4a H2c4a H3c4a . . . 60 ? C4a H3c4a H1c4a . . . 35.27 ? C4a H3c4a H2c4a . . . 35.27 ? H1c4a H3c4a H2c4a . . . 60 ? C5a H1c5a H2c5a . . . 36.17 ? C5a H2c5a H1c5a . . . 36.18 ? C6a H1c6a H2c6a . . . 35.66 ? C6a H2c6a H1c6a . . . 35.67 ? C7a H1c7a H2c7a . . . 36.09 ? C7a H2c7a H1c7a . . . 36.09 ? N3a H1n3a C8a . . . 37.75 ? C8a H1n4a N4a . . . 37.83 ? N4a H2c9a C9a . . . 43.37 ? N4a H2c9a H1c9a . . . 66.72 ? N4a H2c9a H3c9a . . . 66.72 ? C9a H2c9a H1c9a . . . 35.26 ? C9a H2c9a H3c9a . . . 35.27 ? H1c9a H2c9a H3c9a . . . 60 ? N4a H1c9a C9a . . . 43.37 ? N4a H1c9a H2c9a . . . 66.72 ? N4a H1c9a H3c9a . . . 66.72 ? C9a H1c9a H2c9a . . . 35.26 ? C9a H1c9a H3c9a . . . 35.26 ? H2c9a H1c9a H3c9a . . . 60 ? N4a H3c9a C9a . . . 43.37 ? N4a H3c9a H2c9a . . . 66.72 ? N4a H3c9a H1c9a . . . 66.72 ? C9a H3c9a H2c9a . . . 35.26 ? C9a H3c9a H1c9a . . . 35.26 ? H2c9a H3c9a H1c9a . . . 60 ? C5b S1b C6b . . . 98.74(16) ? C3b N1b C1b . . . 107.8(3) ? C3b N1b H1n1b . . . 126.1 ? C1b N1b H1n1b . . . 126.09 ? N1b C3b C2b . . . 105.5(3) ? N1b C3b C4b . . . 123.0(3) ? C2b C3b C4b . . . 131.6(3) ? C2b N2b C1b . . . 104.6(3) ? S1b C5b C2b . . . 109.6(3) ? S1b C5b H1c5b . . . 109.47 ? S1b C5b H2c5b . . . 109.47 ? C2b C5b H1c5b . . . 109.47 ? C2b C5b H2c5b . . . 109.47 ? H1c5b C5b H2c5b . . . 109.32 ? C3b C2b N2b . . . 110.2(3) ? C3b C2b C5b . . . 126.6(3) ? N2b C2b C5b . . . 123.1(3) ? N1b C1b N2b . . . 111.9(3) ? N1b C1b H1c1b . . . 124.06 ? N1b C1b H1n1b . . . 20.71 ? N2b C1b H1c1b . . . 124.06 ? N2b C1b H1n1b . . . 132.58 ? H1c1b C1b H1n1b . . . 103.36 ? C10b N5b C8b . . . 118.1(3) ? C7b N3b C8b . . . 123.4(3) ? C7b N3b H1c7b . . . 26.96 ? C7b N3b H2c7b . . . 26.96 ? C7b N3b H1n3b . . . 118.28 ? C8b N3b H1c7b . . . 99.36 ? C8b N3b H2c7b . . . 144.12 ? C8b N3b H1n3b . . . 118.27 ? H1c7b N3b H2c7b . . . 45.68 ? H1c7b N3b H1n3b . . . 140.27 ? H2c7b N3b H1n3b . . . 94.91 ? S1b C6b C7b . . . 110.0(3) ? S1b C6b H1c6b . . . 109.47 ? S1b C6b H2c6b . . . 109.47 ? C7b C6b H1c6b . . . 109.47 ? C7b C6b H2c6b . . . 109.47 ? H1c6b C6b H2c6b . . . 108.95 ? N5b C10b N6b . . . 174.5(3) ? N3b C7b C6b . . . 111.2(3) ? N3b C7b H1c7b . . . 109.47 ? N3b C7b H2c7b . . . 109.47 ? C6b C7b H1c7b . . . 109.47 ? C6b C7b H2c7b . . . 109.48 ? H1c7b C7b H2c7b . . . 107.64 ? N5b C8b N3b . . . 117.7(3) ? N5b C8b N4b . . . 123.0(3) ? N5b C8b H1n3b . . . 141.29 ? N5b C8b H1n4b . . . 99.47 ? N3b C8b N4b . . . 119.3(3) ? N3b C8b H1n3b . . . 23.73 ? N3b C8b H1n4b . . . 142.77 ? N4b C8b H1n3b . . . 95.67 ? N4b C8b H1n4b . . . 23.62 ? H1n3b C8b H1n4b . . . 119.24 ? C3b C4b H1c4b . . . 109.47 ? C3b C4b H2c4b . . . 109.47 ? C3b C4b H3c4b . . . 109.47 ? H1c4b C4b H2c4b . . . 109.47 ? H1c4b C4b H3c4b . . . 109.47 ? H2c4b C4b H3c4b . . . 109.48 ? C8b N4b C9b . . . 123.3(3) ? C8b N4b H1n4b . . . 118.35 ? C8b N4b H2c9b . . . 150.4 ? C8b N4b H1c9b . . . 107.78 ? C8b N4b H3c9b . . . 106.93 ? C9b N4b H1n4b . . . 118.35 ? C9b N4b H2c9b . . . 27.12 ? C9b N4b H1c9b . . . 27.12 ? C9b N4b H3c9b . . . 27.12 ? H1n4b N4b H2c9b . . . 91.24 ? H1n4b N4b H1c9b . . . 128 ? H1n4b N4b H3c9b . . . 129.1 ? H2c9b N4b H1c9b . . . 46.5 ? H2c9b N4b H3c9b . . . 46.5 ? H1c9b N4b H3c9b . . . 46.5 ? N4b C9b H2c9b . . . 109.47 ? N4b C9b H1c9b . . . 109.47 ? N4b C9b H3c9b . . . 109.47 ? H2c9b C9b H1c9b . . . 109.47 ? H2c9b C9b H3c9b . . . 109.47 ? H1c9b C9b H3c9b . . . 109.47 ? N1b H1n1b C1b . . . 33.2 ? C4b H1c4b H2c4b . . . 35.26 ? C4b H1c4b H3c4b . . . 35.26 ? H2c4b H1c4b H3c4b . . . 60 ? C4b H2c4b H1c4b . . . 35.27 ? C4b H2c4b H3c4b . . . 35.26 ? H1c4b H2c4b H3c4b . . . 60 ? C4b H3c4b H1c4b . . . 35.27 ? C4b H3c4b H2c4b . . . 35.26 ? H1c4b H3c4b H2c4b . . . 60 ? C5b H1c5b H2c5b . . . 35.34 ? C5b H2c5b H1c5b . . . 35.34 ? C6b H1c6b H2c6b . . . 35.53 ? C6b H2c6b H1c6b . . . 35.53 ? N3b H1c7b C7b . . . 43.57 ? N3b H1c7b H2c7b . . . 67.16 ? C7b H1c7b H2c7b . . . 36.18 ? N3b H2c7b C7b . . . 43.57 ? N3b H2c7b H1c7b . . . 67.16 ? C7b H2c7b H1c7b . . . 36.18 ? N3b H1n3b C8b . . . 37.99 ? C8b H1n4b N4b . . . 38.03 ? N4b H2c9b C9b . . . 43.41 ? N4b H2c9b H1c9b . . . 66.75 ? N4b H2c9b H3c9b . . . 66.75 ? C9b H2c9b H1c9b . . . 35.26 ? C9b H2c9b H3c9b . . . 35.27 ? H1c9b H2c9b H3c9b . . . 60 ? N4b H1c9b C9b . . . 43.41 ? N4b H1c9b H2c9b . . . 66.75 ? N4b H1c9b H3c9b . . . 66.75 ? C9b H1c9b H2c9b . . . 35.26 ? C9b H1c9b H3c9b . . . 35.27 ? H2c9b H1c9b H3c9b . . . 60 ? N4b H3c9b C9b . . . 43.41 ? N4b H3c9b H2c9b . . . 66.75 ? N4b H3c9b H1c9b . . . 66.75 ? C9b H3c9b H2c9b . . . 35.26 ? C9b H3c9b H1c9b . . . 35.26 ? H2c9b H3c9b H1c9b . . . 60 ? C5c S1c C6c . . . 98.27(16) ? C3c N1c C1c . . . 107.8(3) ? C3c N1c H1n1c . . . 126.09 ? C1c N1c H1n1c . . . 126.09 ? N1c C3c C2c . . . 104.9(3) ? N1c C3c C4c . . . 122.7(3) ? C2c C3c C4c . . . 132.3(3) ? C2c N2c C1c . . . 104.3(3) ? S1c C5c C2c . . . 110.8(3) ? S1c C5c H1c5c . . . 109.47 ? S1c C5c H2c5c . . . 109.47 ? C2c C5c H1c5c . . . 109.47 ? C2c C5c H2c5c . . . 109.47 ? H1c5c C5c H2c5c . . . 108.07 ? C3c C2c N2c . . . 110.8(3) ? C3c C2c C5c . . . 126.5(3) ? N2c C2c C5c . . . 122.7(3) ? N1c C1c N2c . . . 112.2(3) ? N1c C1c H1c1c . . . 123.88 ? N1c C1c H1n1c . . . 20.66 ? N2c C1c H1c1c . . . 123.88 ? N2c C1c H1n1c . . . 132.89 ? H1c1c C1c H1n1c . . . 103.23 ? C10c N5c C8c . . . 119.2(3) ? C7c N3c C8c . . . 122.5(3) ? C7c N3c H1c7c . . . 27.05 ? C7c N3c H2c7c . . . 27.05 ? C7c N3c H1n3c . . . 118.77 ? C8c N3c H1c7c . . . 143.47 ? C8c N3c H2c7c . . . 98.25 ? C8c N3c H1n3c . . . 118.77 ? H1c7c N3c H2c7c . . . 46.06 ? H1c7c N3c H1n3c . . . 95.19 ? H2c7c N3c H1n3c . . . 140.9 ? S1c C6c C7c . . . 110.9(2) ? S1c C6c H1c6c . . . 109.47 ? S1c C6c H2c6c . . . 109.47 ? C7c C6c H1c6c . . . 109.47 ? C7c C6c H2c6c . . . 109.47 ? H1c6c C6c H2c6c . . . 108 ? N5c C10c N6c . . . 171.7(4) ? N3c C7c C6c . . . 110.5(3) ? N3c C7c H1c7c . . . 109.47 ? N3c C7c H2c7c . . . 109.47 ? C6c C7c H1c7c . . . 109.47 ? C6c C7c H2c7c . . . 109.47 ? H1c7c C7c H2c7c . . . 108.38 ? N5c C8c N3c . . . 117.5(3) ? N5c C8c N4c . . . 123.1(3) ? N5c C8c H1n3c . . . 140.91 ? N5c C8c H1n4c . . . 99.19 ? N3c C8c N4c . . . 119.4(3) ? N3c C8c H1n3c . . . 23.52 ? N3c C8c H1n4c . . . 143.26 ? N4c C8c H1n3c . . . 96.01 ? N4c C8c H1n4c . . . 23.87 ? H1n3c C8c H1n4c . . . 119.88 ? C3c C4c H1c4c . . . 109.47 ? C3c C4c H2c4c . . . 109.47 ? C3c C4c H3c4c . . . 109.47 ? H1c4c C4c H2c4c . . . 109.47 ? H1c4c C4c H3c4c . . . 109.47 ? H2c4c C4c H3c4c . . . 109.47 ? C8c N4c C9c . . . 124.1(3) ? C8c N4c H1n4c . . . 117.95 ? C8c N4c H2c9c . . . 151.13 ? C8c N4c H1c9c . . . 109.32 ? C8c N4c H3c9c . . . 106.89 ? C9c N4c H1n4c . . . 117.95 ? C9c N4c H2c9c . . . 27.12 ? C9c N4c H1c9c . . . 27.11 ? C9c N4c H3c9c . . . 27.11 ? H1n4c N4c H2c9c . . . 90.88 ? H1n4c N4c H1c9c . . . 126.62 ? H1n4c N4c H3c9c . . . 129.77 ? H2c9c N4c H1c9c . . . 46.5 ? H2c9c N4c H3c9c . . . 46.5 ? H1c9c N4c H3c9c . . . 46.49 ? N4c C9c H2c9c . . . 109.47 ? N4c C9c H1c9c . . . 109.47 ? N4c C9c H3c9c . . . 109.47 ? H2c9c C9c H1c9c . . . 109.47 ? H2c9c C9c H3c9c . . . 109.47 ? H1c9c C9c H3c9c . . . 109.47 ? N1c H1n1c C1c . . . 33.26 ? C4c H1c4c H2c4c . . . 35.26 ? C4c H1c4c H3c4c . . . 35.27 ? H2c4c H1c4c H3c4c . . . 60 ? C4c H2c4c H1c4c . . . 35.26 ? C4c H2c4c H3c4c . . . 35.26 ? H1c4c H2c4c H3c4c . . . 60 ? C4c H3c4c H1c4c . . . 35.26 ? C4c H3c4c H2c4c . . . 35.27 ? H1c4c H3c4c H2c4c . . . 60 ? C5c H1c5c H2c5c . . . 35.97 ? C5c H2c5c H1c5c . . . 35.97 ? C6c H1c6c H2c6c . . . 36 ? C6c H2c6c H1c6c . . . 36 ? N3c H1c7c C7c . . . 43.48 ? N3c H1c7c H2c7c . . . 66.97 ? C7c H1c7c H2c7c . . . 35.81 ? N3c H2c7c C7c . . . 43.48 ? N3c H2c7c H1c7c . . . 66.97 ? C7c H2c7c H1c7c . . . 35.81 ? N3c H1n3c C8c . . . 37.71 ? C8c H1n4c N4c . . . 38.18 ? N4c H2c9c C9c . . . 43.42 ? N4c H2c9c H1c9c . . . 66.75 ? N4c H2c9c H3c9c . . . 66.75 ? C9c H2c9c H1c9c . . . 35.26 ? C9c H2c9c H3c9c . . . 35.26 ? H1c9c H2c9c H3c9c . . . 60 ? N4c H1c9c C9c . . . 43.41 ? N4c H1c9c H2c9c . . . 66.75 ? N4c H1c9c H3c9c . . . 66.75 ? C9c H1c9c H2c9c . . . 35.26 ? C9c H1c9c H3c9c . . . 35.27 ? H2c9c H1c9c H3c9c . . . 60 ? N4c H3c9c C9c . . . 43.42 ? N4c H3c9c H2c9c . . . 66.75 ? N4c H3c9c H1c9c . . . 66.75 ? C9c H3c9c H2c9c . . . 35.27 ? C9c H3c9c H1c9c . . . 35.26 ? H2c9c H3c9c H1c9c . . . 60 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag S1a C6a C7a N3a . . . . -180.0(2) ? S1b C6b C7b N3b . . . . 177.4(2) ? S1c C6c C7c N3c . . . . -177.7(3) ? N2a C2a C5a S1a . . . . -88.3(4) ? N2b C2b C5b S1b . . . . -86.7(4) ? N2c C2c C5c S1c . . . . -86.3(4) ? C3a C2a C5a S1a . . . . 90.6(4) ? C3b C2b C5b S1b . . . . 89.7(4) ? C3c C2c C5c S1c . . . . 92.3(4) ? C2a C5a S1a C6a . . . . -169.7(3) ? C2b C5b S1b C6b . . . . -170.6(3) ? C2c C5c S1c C6c . . . . -170.5(3) ? C5a S1a C6a C7a . . . . 179.4(3) ? C5b S1b C6b C7b . . . . 176.2(3) ? C5c S1c C6c C7c . . . . -176.3(3) ? C6a C7a N3a C8a . . . . 91.4(4) ? C6b C7b N3b C8b . . . . 91.4(4) ? C6c C7c N3c C8c . . . . 91.3(4) ? C7a N3a C8a N4a . . . . -174.3(3) ? C7b N3b C8b N4b . . . . -174.7(3) ? C7c N3c C8c N4c . . . . -173.9(3) ? C7a N3a C8a N5a . . . . 4.6(5) ? C7b N3b C8b N5b . . . . 4.3(5) ? C7c N3c C8c N5c . . . . 5.0(5) ? N3a C8a N4a C9a . . . . -6.3(5) ? N3b C8b N4b C9b . . . . -5.8(5) ? N3c C8c N4c C9c . . . . -2.5(6) ? N3a C8a N5a C10a . . . . -177.6(3) ? N3b C8b N5b C10b . . . . -178.4(3) ? N3c C8c N5c C10c . . . . -177.7(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1a H1n1a N5a . . 2_656 0.87 2.57 3.335(4) 147.48 ? N3a H1n3a N2a . . 3_656 0.87 2.25 3.060(5) 155.36 ? N4a H1n4a N6b . . 3_676 0.87 2.18 2.986(4) 153.05 ? C9a H3c9a C2a . . 3_666 0.96 2.82 3.709(5) 153.74 ? N1b H1n1b N5c . . 2_656 0.87 2.12 2.937(4) 156.69 ? N3b H1n3b N2c . . 3_656 0.87 2.23 3.036(5) 153.91 ? N4b H1n4b N6a . . 3_676 0.87 2.19 2.996(4) 153.47 ? C9b H3c9b C2c . . 3_666 0.96 2.87 3.741(5) 151.98 ? N1c H1n1c N5b . . 2_656 0.87 2.87 3.613(5) 145.10 ? C4c H2c4c S1b . . 2_656 0.96 2.86 3.768(4) 157.49 ? C4c H3c4c N5b . . 2_656 0.96 2.77 3.621(5) 147.52 ? N3c H1n3c N2b . . 3_656 0.87 2.17 2.975(5) 154.63 ? N4c H1n4c N6c . . 7_666 0.87 2.08 2.853(5) 148.44 ? #======================================================================= #======================================================================= data_Superspace #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine ; _chemical_name_common Cimetidine _chemical_formula_moiety 'C10 H16 N6 S1' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C10 H16 N6 S1' _chemical_formula_weight 252.36 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_ssg_name 'X2/c(\a0\g)00' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3+1/2,-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3+1/2,x4 5 x1,x2+1/2,x3,x4+1/2 6 -x1,x2+1/2,-x3+1/2,-x4+1/2 7 -x1,-x2+1/2,-x3,-x4+1/2 8 x1,-x2+1/2,x3+1/2,x4+1/2 _cell_length_a 13.817(1) _cell_length_b 4.850(1) _cell_length_c 18.760(5) _cell_angle_alpha 90 _cell_angle_beta 74.340(19) _cell_angle_gamma 90 _cell_volume 1210.521 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.166667 0.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 6 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 100 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.0762 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 0.253 _exptl_crystal_description needle _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.005 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'synchrotron' _diffrn_source 'synchrotron' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device 'Oxford Diffraction KM6' _diffrn_measurement_device_type 'Oxford Diffraction KM6' _diffrn_detector CCD _diffrn_detector_area_resol_mean ? _diffrn_measurement_method 'CCD area detector' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 15754 _diffrn_reflns_theta_min 2.44 _diffrn_reflns_theta_max 22.46 _diffrn_reflns_theta_full 22.46 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0382 _diffrn_reflns_av_unetI/netI 0.0105 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray #======================================================================= # 8. REFINEMENT DATA _reflns_number_total 4668 _reflns_number_gt 3823 _reflns_threshold_expression 'I>5\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_gt 0.0582 _refine_ls_R_factor_all 0.0609 _refine_ls_wR_factor_ref 0.0712 _refine_ls_goodness_of_fit_ref 4.56 _refine_ls_goodness_of_fit_gt 4.16 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 4668 _refine_ls_number_parameters 460 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment 'constr' _refine_ls_shift/su_max 0.0030 _refine_ls_shift/su_mean 0.0009 _refine_diff_density_max 0.41 _refine_diff_density_min -0.40 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _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 C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31 20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156 H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038 N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126 0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529 S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 6.9053 1.4679 5.2034 22.215099 1.4379 0.2536 1.5863 56.172001 0.8669 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'Superflip JANA2006' _computing_structure_refinement JANA2006 _computing_molecular_graphics PLATON _computing_publication_material ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 775 0.0417 0.0548 Sat1 '1st-order satellites' 1527 0.0417 0.0564 Sat2 '2nd-order satellites' 1592 0.0477 0.0595 Sat3 '3rd-order satellites' 774 0.0642 0.0666 #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group S1a S 0.01833(4) 0.45700(11) -0.89044(3) Uani 0.0155(2) 8 0.5 d . . . N1a N -0.27971(13) 0.3385(4) -0.71337(10) Uani 0.0166(6) 8 0.5 d . . . C3a C -0.19560(15) 0.2000(5) -0.75318(12) Uani 0.0143(7) 8 0.5 d . . . N2a N -0.24536(14) 0.5099(4) -0.82655(10) Uani 0.0165(6) 8 0.5 d . . . C5a C -0.08943(16) 0.2337(5) -0.88666(12) Uani 0.0153(7) 8 0.5 d . . . C2a C -0.17504(15) 0.3076(5) -0.82268(12) Uani 0.0144(7) 8 0.5 d . . . C1a C -0.30601(16) 0.5201(5) -0.75933(12) Uani 0.0182(8) 8 0.5 d . . . N5a N 0.33860(13) 0.0227(4) -0.94663(10) Uani 0.0172(6) 8 0.5 d . . . N3a N 0.28760(13) 0.2715(4) -1.03364(10) Uani 0.0155(6) 8 0.5 d . . . C6a C 0.11114(15) 0.2734(5) -0.96135(12) Uani 0.0149(7) 8 0.5 d . . . C10a C 0.39346(16) -0.1776(5) -0.93054(12) Uani 0.0172(7) 8 0.5 d . . . C7a C 0.21218(16) 0.4166(5) -0.97658(12) Uani 0.0156(7) 8 0.5 d . . . C8a C 0.34592(15) 0.0745(5) -1.01851(12) Uani 0.0138(7) 8 0.5 d . . . C4a C -0.14330(18) -0.0133(5) -0.71998(13) Uani 0.0188(8) 8 0.5 d . . . N6a N 0.43681(15) -0.3502(5) -0.90934(11) Uani 0.0247(7) 8 0.5 d . . . N4a N 0.40708(13) -0.0647(4) -1.07377(10) Uani 0.0170(6) 8 0.5 d . . . C9a C 0.42004(19) -0.0006(6) -1.15098(13) Uani 0.0219(8) 8 0.5 d . . . H1c1a H -0.362481 0.64237 -0.744587 Uani 0.0219 8 0.5 d . . . H1n1a H -0.31044 0.313726 -0.666966 Uani 0.02 8 0.5 d . . . H1c4a H -0.093781 0.073357 -0.700253 Uani 0.0225 8 0.5 d . . . H2c4a H -0.191373 -0.106829 -0.681018 Uani 0.0225 8 0.5 d . . . H3c4a H -0.111137 -0.143654 -0.757334 Uani 0.0225 8 0.5 d . . . H1c5a H -0.109338 0.252573 -0.931567 Uani 0.0184 8 0.5 d . . . H2c5a H -0.070743 0.045417 -0.882234 Uani 0.0184 8 0.5 d . . . H1c6a H 0.117259 0.088038 -0.945176 Uani 0.0179 8 0.5 d . . . H2c6a H 0.089886 0.267089 -1.005992 Uani 0.0179 8 0.5 d . . . H1c7a H 0.205916 0.602429 -0.99232 Uani 0.0187 8 0.5 d . . . H2c7a H 0.23328 0.423661 -0.931883 Uani 0.0187 8 0.5 d . . . H1n3a H 0.294774 0.31596 -1.079686 Uani 0.0187 8 0.5 d . . . H1n4a H 0.441083 -0.201539 -1.062835 Uani 0.0204 8 0.5 d . . . H2c9a H 0.357128 -0.020488 -1.162469 Uani 0.0263 8 0.5 d . . . H1c9a H 0.468232 -0.123659 -1.18115 Uani 0.0263 8 0.5 d . . . H3c9a H 0.443372 0.184783 -1.160555 Uani 0.0263 8 0.5 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1a S 0.0136(3) 0.0157(3) 0.0164(3) 0.0026(2) -0.0024(2) -0.0036(2) N1a N 0.0153(9) 0.0230(10) 0.0106(9) -0.0011(8) -0.0017(8) -0.0022(8) C3a C 0.0128(10) 0.0146(11) 0.0162(11) -0.0033(9) -0.0049(9) -0.0027(9) N2a N 0.0153(9) 0.0185(10) 0.0151(10) 0.0029(8) -0.0032(8) -0.0033(8) C5a C 0.0170(11) 0.0150(12) 0.0142(11) 0.0020(9) -0.0044(9) -0.0014(10) C2a C 0.0147(10) 0.0143(11) 0.0150(11) -0.0020(9) -0.0055(9) -0.0026(9) C1a C 0.0159(12) 0.0204(13) 0.0184(12) 0.0021(9) -0.0046(10) -0.0041(10) N5a N 0.0166(9) 0.0192(10) 0.0149(10) 0.0065(8) -0.0028(8) 0.0000(8) N3a N 0.0132(9) 0.0201(10) 0.0122(9) 0.0047(8) -0.0015(8) 0.0017(8) C6a C 0.0156(10) 0.0153(11) 0.0139(11) 0.0032(9) -0.0041(9) -0.0009(10) C10a C 0.0154(11) 0.0236(13) 0.0101(11) -0.0011(11) 0.0009(9) -0.0004(10) C7a C 0.0168(11) 0.0162(12) 0.0152(12) 0.0040(10) -0.0065(9) -0.0010(10) C8a C 0.0096(10) 0.0169(12) 0.0139(12) -0.0012(9) -0.0016(9) 0.0003(9) C4a C 0.0197(13) 0.0214(14) 0.0167(13) -0.0006(10) -0.0075(11) 0.0023(10) N6a N 0.0261(11) 0.0304(12) 0.0160(10) 0.0088(10) -0.0032(9) 0.0029(9) N4a N 0.0158(9) 0.0195(10) 0.0153(10) 0.0065(8) -0.0034(8) 0.0015(8) C9a C 0.0214(13) 0.0289(15) 0.0153(12) 0.0089(11) -0.0046(10) -0.0019(11) H1c1a H 0.019068 0.024535 0.022062 0.002575 -0.005557 -0.004975 H1n1a H 0.018385 0.027553 0.01268 -0.00135 -0.001991 -0.002602 H1c4a H 0.023682 0.025711 0.020007 -0.000734 -0.008977 0.002739 H2c4a H 0.023682 0.025711 0.020007 -0.000734 -0.008977 0.002739 H3c4a H 0.023682 0.025711 0.020007 -0.000734 -0.008977 0.002739 H1c5a H 0.02036 0.018002 0.017031 0.002391 -0.005331 -0.001707 H2c5a H 0.02036 0.018002 0.017031 0.002391 -0.005331 -0.001707 H1c6a H 0.018752 0.018411 0.016723 0.003874 -0.004905 -0.001096 H2c6a H 0.018752 0.018411 0.016723 0.003874 -0.004905 -0.001096 H1c7a H 0.020106 0.019428 0.018186 0.004842 -0.007821 -0.001197 H2c7a H 0.020106 0.019428 0.018186 0.004842 -0.007821 -0.001197 H1n3a H 0.015831 0.024167 0.014651 0.005587 -0.00183 0.002027 H1n4a H 0.018965 0.023421 0.018315 0.007834 -0.004115 0.001847 H2c9a H 0.025685 0.034647 0.018418 0.01067 -0.005569 -0.002239 H1c9a H 0.025685 0.034647 0.018418 0.01067 -0.005569 -0.002239 H3c9a H 0.025685 0.034647 0.018418 0.01067 -0.005569 -0.002239 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w S1a 0 0.5 N1a 0 0.5 C3a 0 0.5 N2a 0 0.5 C5a 0 0.5 C2a 0 0.5 C1a 0 0.5 N5a 0 0.5 N3a 0 0.5 C6a 0 0.5 C10a 0 0.5 C7a 0 0.5 C8a 0 0.5 C4a 0 0.5 N6a 0 0.5 N4a 0 0.5 C9a 0 0.5 H1c1a 0 0.5 H1n1a 0 0.5 H1c4a 0 0.5 H2c4a 0 0.5 H3c4a 0 0.5 H1c5a 0 0.5 H2c5a 0 0.5 H1c6a 0 0.5 H2c6a 0 0.5 H1c7a 0 0.5 H2c7a 0 0.5 H1n3a 0 0.5 H1n4a 0 0.5 H2c9a 0 0.5 H1c9a 0 0.5 H3c9a 0 0.5 loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff S1a x 1 -0.0195 S1a y 1 0.0668 S1a z 1 -0.0075 S1a x 2 0 S1a y 2 -0.0097 S1a z 2 0.0008 N1a x 1 -0.026(7) N1a y 1 0.001(16) N1a z 1 -0.016(6) N1a x 2 -0.002(7) N1a y 2 -0.016(16) N1a z 2 0.002(6) C3a x 1 -0.023(5) C3a y 1 0.017(12) C3a z 1 -0.017(5) C3a x 2 -0.001(5) C3a y 2 -0.012(12) C3a z 2 0.001(5) N2a x 1 -0.021(3) N2a y 1 0.043(12) N2a z 1 -0.012(6) N2a x 2 -0.001(3) N2a y 2 -0.004(12) N2a z 2 0.002(6) C5a x 1 -0.0169(18) C5a y 1 0.064(5) C5a z 1 -0.014(3) C5a x 2 -0.0014(18) C5a y 2 -0.002(5) C5a z 2 0.000(3) C2a x 1 -0.020(3) C2a y 1 0.043(9) C2a z 1 -0.014(4) C2a x 2 -0.001(3) C2a y 2 -0.005(9) C2a z 2 0.001(4) C1a x 1 -0.025(5) C1a y 1 0.017(16) C1a z 1 -0.013(7) C1a x 2 -0.002(5) C1a y 2 -0.012(16) C1a z 2 0.002(7) N5a x 1 -0.013(4) N5a y 1 0.129(15) N5a z 1 -0.008(8) N5a x 2 -0.005(4) N5a y 2 -0.038(15) N5a z 2 -0.002(8) N3a x 1 -0.017(6) N3a y 1 0.105(14) N3a z 1 -0.010(6) N3a x 2 -0.002(6) N3a y 2 -0.026(14) N3a z 2 -0.002(6) C6a x 1 -0.017(3) C6a y 1 0.086(6) C6a z 1 -0.010(2) C6a x 2 -0.002(3) C6a y 2 -0.014(6) C6a z 2 -0.001(2) C10a x 1 -0.012(5) C10a y 1 0.140(18) C10a z 1 -0.005(10) C10a x 2 -0.006(5) C10a y 2 -0.046(17) C10a z 2 -0.004(10) C7a x 1 -0.019(3) C7a y 1 0.101(10) C7a z 1 -0.011(4) C7a x 2 -0.001(3) C7a y 2 -0.023(10) C7a z 2 -0.001(4) C8a x 1 -0.014(6) C8a y 1 0.116(16) C8a z 1 -0.008(8) C8a x 2 -0.004(6) C8a y 2 -0.032(16) C8a z 2 -0.002(8) C4a x 1 -0.022(7) C4a y 1 0.010(12) C4a z 1 -0.019(4) C4a x 2 0.000(7) C4a y 2 -0.016(12) C4a z 2 0.000(4) N6a x 1 -0.012(6) N6a y 1 0.15(2) N6a z 1 -0.001(11) N6a x 2 -0.007(6) N6a y 2 -0.06(2) N6a z 2 -0.006(11) N4a x 1 -0.012(8) N4a y 1 0.12(2) N4a z 1 -0.006(9) N4a x 2 -0.006(8) N4a y 2 -0.034(19) N4a z 2 -0.003(9) C9a x 1 -0.015(11) C9a y 1 0.10(2) C9a z 1 -0.007(9) C9a x 2 -0.005(11) C9a y 2 -0.03(2) C9a z 2 -0.003(9) H1c1a x 1 -0.02(10) H1c1a y 1 0.02(10) H1c1a z 1 -0.01(10) H1c1a x 2 0.00(10) H1c1a y 2 -0.01(10) H1c1a z 2 0.00(10) H1n1a x 1 -0.03(10) H1n1a y 1 0.00(10) H1n1a z 1 -0.02(10) H1n1a x 2 -0.01(10) H1n1a y 2 -0.03(10) H1n1a z 2 0.00(10) H1c4a x 1 -0.02(10) H1c4a y 1 0.01(10) H1c4a z 1 -0.02(10) H1c4a x 2 0.00(10) H1c4a y 2 -0.02(10) H1c4a z 2 0.00(10) H2c4a x 1 -0.02(10) H2c4a y 1 0.01(10) H2c4a z 1 -0.02(10) H2c4a x 2 0.00(10) H2c4a y 2 -0.03(10) H2c4a z 2 0.00(10) H3c4a x 1 -0.02(10) H3c4a y 1 0.02(10) H3c4a z 1 -0.02(10) H3c4a x 2 0.00(10) H3c4a y 2 -0.01(10) H3c4a z 2 0.00(10) H1c5a x 1 -0.02(10) H1c5a y 1 0.08(10) H1c5a z 1 -0.01(10) H1c5a x 2 0.00(10) H1c5a y 2 0.01(10) H1c5a z 2 0.00(10) H2c5a x 1 -0.02(10) H2c5a y 1 0.06(10) H2c5a z 1 -0.02(10) H2c5a x 2 0.00(10) H2c5a y 2 0.00(10) H2c5a z 2 0.00(10) H1c6a x 1 -0.01(10) H1c6a y 1 0.09(10) H1c6a z 1 -0.01(10) H1c6a x 2 0.00(10) H1c6a y 2 -0.02(10) H1c6a z 2 0.00(10) H2c6a x 1 -0.02(10) H2c6a y 1 0.08(10) H2c6a z 1 -0.01(10) H2c6a x 2 0.00(10) H2c6a y 2 -0.01(10) H2c6a z 2 0.00(10) H1c7a x 1 -0.02(10) H1c7a y 1 0.10(10) H1c7a z 1 -0.01(10) H1c7a x 2 0.00(10) H1c7a y 2 -0.02(10) H1c7a z 2 0.00(10) H2c7a x 1 -0.02(10) H2c7a y 1 0.11(10) H2c7a z 1 -0.01(10) H2c7a x 2 0.00(10) H2c7a y 2 -0.03(10) H2c7a z 2 0.00(10) H1n3a x 1 -0.02(10) H1n3a y 1 0.10(10) H1n3a z 1 -0.01(10) H1n3a x 2 0.00(10) H1n3a y 2 -0.02(10) H1n3a z 2 0.00(10) H1n4a x 1 -0.01(10) H1n4a y 1 0.13(10) H1n4a z 1 -0.01(10) H1n4a x 2 -0.01(10) H1n4a y 2 -0.04(10) H1n4a z 2 -0.01(10) H2c9a x 1 -0.01(10) H2c9a y 1 0.07(10) H2c9a z 1 -0.01(10) H2c9a x 2 0.00(10) H2c9a y 2 0.00(10) H2c9a z 2 0.00(10) H1c9a x 1 -0.01(10) H1c9a y 1 0.11(10) H1c9a z 1 -0.01(10) H1c9a x 2 -0.01(10) H1c9a y 2 -0.02(10) H1c9a z 2 -0.01(10) H3c9a x 1 -0.02(10) H3c9a y 1 0.11(10) H3c9a z 1 -0.01(10) H3c9a x 2 0.00(10) H3c9a y 2 -0.02(10) H3c9a z 2 0.00(10) #=======================================================================