#------------------------------------------------------------------------------ #$Date: 2020-06-05 13:20:13 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557909.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557909 loop_ _publ_author_name 'Doheny, Patrick W.' 'Clegg, Jack K.' 'Tuna, Floriana' 'Collison, David' 'Kepert, Cameron J.' 'D'Alessandro, Deanna M.' _publ_section_title ; Quantification of the mixed-valence and intervalence charge transfer properties of a cofacial metal--organic framework via single crystal electronic absorption spectroscopy ; _journal_issue 20 _journal_name_full 'Chemical Science' _journal_page_first 5213 _journal_paper_doi 10.1039/D0SC01521K _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'C26 H16 N4 S2' _chemical_formula_sum 'C26 H16 N4 S2' _chemical_formula_weight 448.55 _chemical_name_systematic BPPTzTz _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method SHELXL-2016/4 _audit_update_record ; 2020-03-05 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 80.52(3) _cell_angle_beta 86.53(3) _cell_angle_gamma 88.94(3) _cell_formula_units_Z 2 _cell_length_a 5.6650(11) _cell_length_b 7.5500(15) _cell_length_c 22.845(5) _cell_measurement_reflns_used 215 _cell_measurement_temperature 100(2) _cell_volume 962.0(4) _computing_cell_refinement 'XDS (Kabsch, 1993)' _computing_data_collection 'AS QEGUI' _computing_data_reduction 'XDS (Kabsch, 1993)' _computing_molecular_graphics 'ShelXle-Rev915 (H?bschle et al., 2008)' _computing_publication_material 'ShelXle-Rev915 (H?bschle et al., 2008)' _computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.903 _diffrn_measured_fraction_theta_max 0.903 _diffrn_measurement_device_type 'Dectris Eiger 16M' _diffrn_measurement_method 'Omega scan' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0779 _diffrn_reflns_Laue_measured_fraction_full 0.903 _diffrn_reflns_Laue_measured_fraction_max 0.903 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 3039 _diffrn_reflns_point_group_measured_fraction_full 0.903 _diffrn_reflns_point_group_measured_fraction_max 0.903 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.026 _diffrn_reflns_theta_min 0.905 _diffrn_source 'MX2 Beamline Australian Synchrotron' _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_T_max 0.4346 _exptl_absorpt_correction_T_min 0.3482 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'sadabs (Sheldrick, 2002)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.549 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 464 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.015 _refine_diff_density_max 0.545 _refine_diff_density_min -0.769 _refine_diff_density_rms 0.107 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 290 _refine_ls_number_reflns 3039 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.0707 _refine_ls_R_factor_gt 0.0600 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1156P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1545 _refine_ls_wR_factor_ref 0.1640 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2452 _reflns_number_total 3039 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc01521k2.cif _cod_data_source_block BPPTzTz_tw _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas Adding full bibliography for 1557908--1557909.cif. ; _cod_original_cell_volume 962.0(3) _cod_database_code 1557909 _shelx_shelxl_version_number 2016/4 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.965 _shelx_estimated_absorpt_t_max 0.995 _shelx_res_file ; TITL BPPTzTz_a.res in P-1 BPPTzTz_tw.res created by SHELXL-2016/4 at 15:35:42 on 21-Oct-2019 REM Old TITL BPPTzTz in P-1 REM SHELXT solution in P-1: R1 0.127, Rweak 0.002, Alpha 0.042 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C26 N4 S2 CELL 0.71073 5.6650 7.5500 22.8450 80.525 86.531 88.941 ZERR 2.000 0.0011 0.0015 0.0046 0.030 0.030 0.030 LATT 1 SFAC C H N S UNIT 52 32 8 4 L.S. 10 BOND SIZE 0.12 0.015 0.07 ACTA TEMP -173 LIST 6 FMAP 2 SHEL 100 0.84 PLAN 20 REM ##### WGHT 0.115600 BASF 0.45655 FVAR 13.51519 S1 4 0.230458 0.054078 -0.056612 11.00000 0.01925 0.02453 = 0.01783 -0.01019 -0.00229 0.00306 S2 4 0.271969 0.592748 1.041769 11.00000 0.01834 0.02602 = 0.01727 -0.00922 -0.00058 -0.00326 N1 3 0.344731 0.090871 0.059455 11.00000 0.01927 0.02007 = 0.01936 -0.00776 0.00004 -0.00030 N2 3 0.512118 0.213362 0.456355 11.00000 0.02589 0.02524 = 0.02289 -0.00899 -0.00046 -0.00029 N3 3 -0.017392 0.284553 0.543986 11.00000 0.02700 0.02585 = 0.02352 -0.01126 0.00012 0.00121 N4 3 0.157127 0.527679 0.928476 11.00000 0.02139 0.01964 = 0.01859 -0.00599 -0.00068 0.00025 C1 1 0.392340 0.040456 0.005124 11.00000 0.02081 0.01819 = 0.01901 -0.00642 0.00121 -0.00167 C2 1 0.530495 0.047578 0.091440 11.00000 0.01929 0.01613 = 0.01890 -0.00647 -0.00222 -0.00047 C3 1 0.537627 0.076392 0.153212 11.00000 0.02095 0.01441 = 0.01871 -0.00702 -0.00027 0.00004 C4 1 0.344965 0.162528 0.178579 11.00000 0.01612 0.02107 = 0.02162 -0.00892 -0.00087 0.00164 AFIX 43 H4 2 0.215855 0.203852 0.155159 11.00000 -1.20000 AFIX 0 C5 1 0.340688 0.188059 0.237356 11.00000 0.01923 0.02052 = 0.02162 -0.00839 -0.00253 0.00232 AFIX 43 H5 2 0.208391 0.246464 0.253636 11.00000 -1.20000 AFIX 0 C6 1 0.723786 0.017582 0.188129 11.00000 0.01957 0.02270 = 0.02391 -0.01087 -0.00028 0.00208 AFIX 43 H6 2 0.856028 -0.040315 0.171621 11.00000 -1.20000 AFIX 0 C7 1 0.719143 0.042542 0.247462 11.00000 0.02012 0.01784 = 0.02191 -0.00655 -0.00457 0.00136 AFIX 43 H7 2 0.848077 -0.000144 0.270759 11.00000 -1.20000 AFIX 0 C8 1 0.529320 0.128819 0.273360 11.00000 0.02055 0.01582 = 0.01789 -0.00708 -0.00099 -0.00156 C9 1 0.524124 0.157025 0.336357 11.00000 0.01844 0.01740 = 0.01733 -0.00633 -0.00006 -0.00300 C10 1 0.334202 0.245025 0.361790 11.00000 0.01840 0.02288 = 0.02019 -0.00749 -0.00052 0.00408 AFIX 43 H10 2 0.204558 0.288157 0.338814 11.00000 -1.20000 AFIX 0 C11 1 0.336224 0.268993 0.420828 11.00000 0.02321 0.02578 = 0.02663 -0.01017 0.00003 0.00134 AFIX 43 H11 2 0.204723 0.328521 0.437005 11.00000 -1.20000 AFIX 0 C12 1 0.705652 0.098271 0.373573 11.00000 0.02109 0.02489 = 0.02095 -0.01059 -0.00190 0.00324 AFIX 43 H12 2 0.838935 0.036921 0.359024 11.00000 -1.20000 AFIX 0 C13 1 0.691779 0.129248 0.431633 11.00000 0.02733 0.02784 = 0.02159 -0.01050 -0.00390 0.00315 AFIX 43 H13 2 0.819078 0.087765 0.455664 11.00000 -1.20000 AFIX 0 C14 1 -0.196540 0.230670 0.583262 11.00000 0.02633 0.02352 = 0.02055 -0.01023 -0.00163 -0.00158 AFIX 43 H14 2 -0.324316 0.171118 0.569939 11.00000 -1.20000 AFIX 0 C15 1 -0.208540 0.255693 0.641929 11.00000 0.02191 0.02114 = 0.01867 -0.00631 -0.00086 -0.00171 AFIX 43 H15 2 -0.341619 0.213740 0.667408 11.00000 -1.20000 AFIX 0 C16 1 0.159262 0.368420 0.564894 11.00000 0.02341 0.03009 = 0.02368 -0.00860 -0.00012 -0.00256 AFIX 43 H16 2 0.289437 0.408754 0.538144 11.00000 -1.20000 AFIX 0 C17 1 0.163612 0.399787 0.622952 11.00000 0.02069 0.02535 = 0.02118 -0.00824 0.00120 -0.00133 AFIX 43 H17 2 0.293896 0.459717 0.634963 11.00000 -1.20000 AFIX 0 C18 1 -0.025586 0.342508 0.663923 11.00000 0.01821 0.01624 = 0.02192 -0.00741 -0.00139 0.00182 C19 1 -0.030657 0.373104 0.726513 11.00000 0.01965 0.01543 = 0.01915 -0.00629 -0.00198 0.00019 C20 1 -0.218918 0.317434 0.767159 11.00000 0.01926 0.01852 = 0.02282 -0.00687 -0.00204 -0.00148 AFIX 43 H20 2 -0.347955 0.257651 0.754498 11.00000 -1.20000 AFIX 0 C21 1 -0.223066 0.347211 0.826147 11.00000 0.01931 0.02093 = 0.01890 -0.00717 0.00052 -0.00262 AFIX 43 H21 2 -0.354047 0.308126 0.852794 11.00000 -1.20000 AFIX 0 C22 1 0.158992 0.459879 0.747492 11.00000 0.02025 0.02019 = 0.01823 -0.00528 -0.00028 -0.00181 AFIX 43 H22 2 0.290842 0.498546 0.721089 11.00000 -1.20000 AFIX 0 C23 1 0.155889 0.489432 0.805753 11.00000 0.01652 0.02162 = 0.02052 -0.00942 -0.00106 -0.00251 AFIX 43 H23 2 0.285300 0.548064 0.818713 11.00000 -1.20000 AFIX 0 C24 1 -0.035556 0.433995 0.845799 11.00000 0.02176 0.01349 = 0.01938 -0.00522 -0.00058 0.00129 C25 1 -0.030579 0.464328 0.907455 11.00000 0.01832 0.01702 = 0.01732 -0.00419 -0.00101 -0.00157 C26 1 0.108394 0.530072 0.987552 11.00000 0.01829 0.02044 = 0.01958 -0.00591 -0.00019 -0.00005 HKLF 5 REM BPPTzTz_a.res in P-1 REM R1 = 0.0600 for 2452 Fo > 4sig(Fo) and 0.0707 for all 3039 data REM 290 parameters refined using 0 restraints END WGHT 0.1156 0.0000 REM Highest difference peak 0.545, deepest hole -0.769, 1-sigma level 0.107 Q1 1 0.2748 0.7234 1.0212 11.00000 0.05 0.54 Q2 1 0.0000 0.5000 1.0000 10.50000 0.05 0.46 Q3 1 0.2229 0.1927 -0.0779 11.00000 0.05 0.45 Q4 1 0.2504 -0.0711 -0.0382 11.00000 0.05 0.43 Q5 1 0.2752 0.4597 1.0634 11.00000 0.05 0.40 Q6 1 0.2204 0.5019 0.8493 11.00000 0.05 0.40 Q7 1 0.2663 0.1416 0.1402 11.00000 0.05 0.38 Q8 1 0.5000 0.0000 0.0000 10.50000 0.05 0.36 Q9 1 0.0327 0.3605 0.6504 11.00000 0.05 0.35 Q10 1 -0.2431 0.2058 0.5320 11.00000 0.05 0.34 Q11 1 0.0865 0.3810 0.6382 11.00000 0.05 0.34 Q12 1 0.3118 0.3658 0.3405 11.00000 0.05 0.33 Q13 1 -0.0262 0.3181 0.4962 11.00000 0.05 0.33 Q14 1 0.2258 -0.0066 -0.0037 11.00000 0.05 0.33 Q15 1 0.4449 0.1204 0.1718 11.00000 0.05 0.32 Q16 1 0.2966 0.3348 0.5478 11.00000 0.05 0.32 Q17 1 0.7377 0.0023 0.1572 11.00000 0.05 0.31 Q18 1 0.4135 0.1763 0.4981 11.00000 0.05 0.31 Q19 1 -0.1867 0.0797 0.8753 11.00000 0.05 0.30 Q20 1 -0.0634 0.4273 0.9173 11.00000 0.05 0.30 ; _shelx_res_checksum 60659 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.23046(12) 0.05408(8) -0.05661(3) 0.0198(2) Uani 1 1 d . . . . . S2 S 0.27197(12) 0.59275(8) 1.04177(3) 0.0199(2) Uani 1 1 d . . . . . N1 N 0.3447(4) 0.0909(3) 0.05946(11) 0.0191(5) Uani 1 1 d . . . . . N2 N 0.5121(4) 0.2134(3) 0.45636(11) 0.0241(6) Uani 1 1 d . . . . . N3 N -0.0174(4) 0.2846(3) 0.54399(11) 0.0247(6) Uani 1 1 d . . . . . N4 N 0.1571(4) 0.5277(3) 0.92848(11) 0.0196(5) Uani 1 1 d . . . . . C1 C 0.3923(5) 0.0405(3) 0.00512(12) 0.0190(6) Uani 1 1 d . . . . . C2 C 0.5305(5) 0.0476(3) 0.09144(12) 0.0177(6) Uani 1 1 d . . . . . C3 C 0.5376(5) 0.0764(3) 0.15321(12) 0.0176(6) Uani 1 1 d . . . . . C4 C 0.3450(5) 0.1625(3) 0.17858(13) 0.0190(6) Uani 1 1 d . . . . . H4 H 0.215855 0.203852 0.155159 0.023 Uiso 1 1 calc R U . . . C5 C 0.3407(5) 0.1881(3) 0.23736(13) 0.0199(6) Uani 1 1 d . . . . . H5 H 0.208391 0.246464 0.253636 0.024 Uiso 1 1 calc R U . . . C6 C 0.7238(5) 0.0176(4) 0.18813(13) 0.0213(6) Uani 1 1 d . . . . . H6 H 0.856028 -0.040315 0.171621 0.026 Uiso 1 1 calc R U . . . C7 C 0.7191(5) 0.0425(3) 0.24746(13) 0.0195(6) Uani 1 1 d . . . . . H7 H 0.848077 -0.000144 0.270759 0.023 Uiso 1 1 calc R U . . . C8 C 0.5293(5) 0.1288(3) 0.27336(12) 0.0176(6) Uani 1 1 d . . . . . C9 C 0.5241(5) 0.1570(3) 0.33636(12) 0.0173(6) Uani 1 1 d . . . . . C10 C 0.3342(5) 0.2450(3) 0.36179(13) 0.0201(6) Uani 1 1 d . . . . . H10 H 0.204558 0.288157 0.338814 0.024 Uiso 1 1 calc R U . . . C11 C 0.3362(5) 0.2690(4) 0.42083(14) 0.0246(7) Uani 1 1 d . . . . . H11 H 0.204723 0.328521 0.437005 0.030 Uiso 1 1 calc R U . . . C12 C 0.7057(5) 0.0983(4) 0.37357(13) 0.0216(6) Uani 1 1 d . . . . . H12 H 0.838935 0.036921 0.359024 0.026 Uiso 1 1 calc R U . . . C13 C 0.6918(5) 0.1292(4) 0.43163(13) 0.0248(7) Uani 1 1 d . . . . . H13 H 0.819078 0.087765 0.455664 0.030 Uiso 1 1 calc R U . . . C14 C -0.1965(5) 0.2307(4) 0.58326(13) 0.0227(6) Uani 1 1 d . . . . . H14 H -0.324316 0.171118 0.569939 0.027 Uiso 1 1 calc R U . . . C15 C -0.2085(5) 0.2557(3) 0.64193(13) 0.0202(6) Uani 1 1 d . . . . . H15 H -0.341619 0.213740 0.667408 0.024 Uiso 1 1 calc R U . . . C16 C 0.1593(5) 0.3684(4) 0.56489(14) 0.0253(7) Uani 1 1 d . . . . . H16 H 0.289437 0.408754 0.538144 0.030 Uiso 1 1 calc R U . . . C17 C 0.1636(5) 0.3998(4) 0.62295(13) 0.0220(6) Uani 1 1 d . . . . . H17 H 0.293896 0.459717 0.634963 0.026 Uiso 1 1 calc R U . . . C18 C -0.0256(5) 0.3425(3) 0.66392(12) 0.0183(6) Uani 1 1 d . . . . . C19 C -0.0307(5) 0.3731(3) 0.72651(12) 0.0177(6) Uani 1 1 d . . . . . C20 C -0.2189(5) 0.3174(3) 0.76716(13) 0.0198(6) Uani 1 1 d . . . . . H20 H -0.347955 0.257651 0.754498 0.024 Uiso 1 1 calc R U . . . C21 C -0.2231(5) 0.3472(3) 0.82615(12) 0.0193(6) Uani 1 1 d . . . . . H21 H -0.354047 0.308126 0.852794 0.023 Uiso 1 1 calc R U . . . C22 C 0.1590(5) 0.4599(3) 0.74749(13) 0.0193(6) Uani 1 1 d . . . . . H22 H 0.290842 0.498546 0.721089 0.023 Uiso 1 1 calc R U . . . C23 C 0.1559(5) 0.4894(3) 0.80575(12) 0.0189(6) Uani 1 1 d . . . . . H23 H 0.285300 0.548064 0.818713 0.023 Uiso 1 1 calc R U . . . C24 C -0.0356(5) 0.4340(3) 0.84580(12) 0.0180(6) Uani 1 1 d . . . . . C25 C -0.0306(5) 0.4643(3) 0.90746(12) 0.0174(6) Uani 1 1 d . . . . . C26 C 0.1084(5) 0.5301(3) 0.98755(13) 0.0192(6) Uani 1 1 d . . . . . 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 0.0192(5) 0.0245(4) 0.0178(4) -0.0102(3) -0.0023(3) 0.0031(3) S2 0.0183(5) 0.0260(4) 0.0173(4) -0.0092(3) -0.0006(3) -0.0033(3) N1 0.0193(13) 0.0201(11) 0.0194(13) -0.0078(9) 0.0000(9) -0.0003(9) N2 0.0259(15) 0.0252(12) 0.0229(14) -0.0090(10) -0.0005(10) -0.0003(9) N3 0.0270(15) 0.0259(13) 0.0235(14) -0.0113(10) 0.0001(10) 0.0012(9) N4 0.0214(13) 0.0196(11) 0.0186(13) -0.0060(9) -0.0007(9) 0.0002(9) C1 0.0208(16) 0.0182(12) 0.0190(15) -0.0064(10) 0.0012(11) -0.0017(10) C2 0.0193(16) 0.0161(13) 0.0189(15) -0.0065(10) -0.0022(11) -0.0005(10) C3 0.0209(16) 0.0144(12) 0.0187(15) -0.0070(10) -0.0003(11) 0.0000(10) C4 0.0161(15) 0.0211(13) 0.0216(16) -0.0089(11) -0.0009(11) 0.0016(10) C5 0.0192(16) 0.0205(13) 0.0216(15) -0.0084(11) -0.0025(11) 0.0023(10) C6 0.0196(16) 0.0227(13) 0.0239(16) -0.0109(11) -0.0003(11) 0.0021(10) C7 0.0201(16) 0.0178(13) 0.0219(16) -0.0065(11) -0.0046(11) 0.0014(10) C8 0.0205(17) 0.0158(12) 0.0179(15) -0.0071(10) -0.0010(11) -0.0016(10) C9 0.0184(15) 0.0174(12) 0.0173(15) -0.0063(10) -0.0001(11) -0.0030(10) C10 0.0184(16) 0.0229(13) 0.0202(15) -0.0075(11) -0.0005(11) 0.0041(11) C11 0.0232(17) 0.0258(14) 0.0266(17) -0.0102(12) 0.0000(12) 0.0013(11) C12 0.0211(16) 0.0249(14) 0.0210(16) -0.0106(11) -0.0019(11) 0.0032(11) C13 0.0273(17) 0.0278(15) 0.0216(16) -0.0105(11) -0.0039(12) 0.0031(11) C14 0.0263(17) 0.0235(14) 0.0205(16) -0.0102(11) -0.0016(12) -0.0016(11) C15 0.0219(16) 0.0211(13) 0.0187(15) -0.0063(10) -0.0009(11) -0.0017(11) C16 0.0234(17) 0.0301(15) 0.0237(16) -0.0086(12) -0.0001(12) -0.0026(11) C17 0.0207(16) 0.0254(14) 0.0212(16) -0.0082(11) 0.0012(11) -0.0013(11) C18 0.0182(15) 0.0162(12) 0.0219(16) -0.0074(10) -0.0014(11) 0.0018(10) C19 0.0196(16) 0.0154(12) 0.0191(15) -0.0063(10) -0.0020(11) 0.0002(10) C20 0.0193(16) 0.0185(13) 0.0228(16) -0.0069(11) -0.0020(11) -0.0015(10) C21 0.0193(16) 0.0209(13) 0.0189(15) -0.0072(10) 0.0005(11) -0.0026(10) C22 0.0202(16) 0.0202(13) 0.0182(15) -0.0053(10) -0.0003(11) -0.0018(10) C23 0.0165(15) 0.0216(13) 0.0205(15) -0.0094(11) -0.0011(10) -0.0025(10) C24 0.0218(16) 0.0135(12) 0.0194(15) -0.0052(10) -0.0006(11) 0.0013(10) C25 0.0183(15) 0.0170(13) 0.0173(15) -0.0042(10) -0.0010(11) -0.0016(10) C26 0.0183(15) 0.0204(13) 0.0196(15) -0.0059(10) -0.0002(10) 0.0000(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S1 C2 88.29(13) . 2_655 ? C26 S2 C25 88.32(13) . 2_567 ? C2 N1 C1 107.8(2) . . ? C13 N2 C11 115.6(3) . . ? C14 N3 C16 115.6(3) . . ? C25 N4 C26 107.7(2) . . ? N1 C1 C1 118.0(3) . 2_655 ? N1 C1 S1 132.5(2) . . ? C1 C1 S1 109.5(3) 2_655 . ? N1 C2 C3 122.7(2) . . ? N1 C2 S1 116.3(2) . 2_655 ? C3 C2 S1 120.9(2) . 2_655 ? C6 C3 C4 118.6(3) . . ? C6 C3 C2 122.6(2) . . ? C4 C3 C2 118.8(2) . . ? C5 C4 C3 120.9(3) . . ? C4 C5 C8 121.1(3) . . ? C3 C6 C7 120.6(2) . . ? C6 C7 C8 121.6(3) . . ? C7 C8 C5 117.3(3) . . ? C7 C8 C9 121.9(2) . . ? C5 C8 C9 120.9(2) . . ? C12 C9 C10 116.0(3) . . ? C12 C9 C8 122.6(2) . . ? C10 C9 C8 121.5(2) . . ? C11 C10 C9 119.7(3) . . ? N2 C11 C10 124.1(3) . . ? C13 C12 C9 120.0(3) . . ? N2 C13 C12 124.6(3) . . ? N3 C14 C15 124.4(3) . . ? C14 C15 C18 120.2(3) . . ? N3 C16 C17 124.3(3) . . ? C16 C17 C18 119.7(3) . . ? C15 C18 C17 115.8(3) . . ? C15 C18 C19 122.2(2) . . ? C17 C18 C19 122.0(2) . . ? C20 C19 C22 117.1(3) . . ? C20 C19 C18 122.1(2) . . ? C22 C19 C18 120.8(2) . . ? C19 C20 C21 121.8(3) . . ? C24 C21 C20 120.1(3) . . ? C23 C22 C19 121.2(3) . . ? C22 C23 C24 120.8(2) . . ? C21 C24 C23 118.8(3) . . ? C21 C24 C25 121.9(2) . . ? C23 C24 C25 119.3(2) . . ? N4 C25 C24 122.5(2) . . ? N4 C25 S2 116.5(2) . 2_567 ? C24 C25 S2 120.9(2) . 2_567 ? N4 C26 C26 118.4(3) . 2_567 ? N4 C26 S2 132.5(2) . . ? C26 C26 S2 109.1(3) 2_567 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.716(3) . ? S1 C2 1.757(3) 2_655 ? S2 C26 1.722(3) . ? S2 C25 1.751(3) 2_567 ? N1 C2 1.323(3) . ? N1 C1 1.367(4) . ? N2 C13 1.335(4) . ? N2 C11 1.341(4) . ? N3 C14 1.336(4) . ? N3 C16 1.346(4) . ? N4 C25 1.321(3) . ? N4 C26 1.364(4) . ? C1 C1 1.379(5) 2_655 ? C2 C3 1.466(4) . ? C2 S1 1.757(3) 2_655 ? C3 C6 1.383(4) . ? C3 C4 1.404(4) . ? C4 C5 1.386(4) . ? C5 C8 1.409(4) . ? C6 C7 1.398(4) . ? C7 C8 1.398(4) . ? C8 C9 1.488(4) . ? C9 C12 1.394(4) . ? C9 C10 1.401(4) . ? C10 C11 1.391(4) . ? C12 C13 1.382(4) . ? C14 C15 1.381(4) . ? C15 C18 1.397(4) . ? C16 C17 1.387(4) . ? C17 C18 1.405(4) . ? C18 C19 1.484(4) . ? C19 C20 1.394(4) . ? C19 C22 1.416(4) . ? C20 C21 1.401(4) . ? C21 C24 1.393(4) . ? C22 C23 1.384(4) . ? C23 C24 1.400(4) . ? C24 C25 1.466(4) . ? C25 S2 1.751(3) 2_567 ? C26 C26 1.374(5) 2_567 ?