#------------------------------------------------------------------------------ #$Date: 2021-05-20 04:32:54 +0300 (Thu, 20 May 2021) $ #$Revision: 265346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242874.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_7242874 loop_ _publ_author_name 'Richardson, Jonathan' 'Mizuno, Asato' 'Shuku, Yoshiaki' 'Awaga, Kunio' 'Robertson, Neil' 'Morrison, Carole A.' 'Warren, Mark R.' 'Allan, David Robert' 'Moggach, Stephen A.' _publ_section_title ; Evaluating the high-pressure structural response and crystal lattice interactions of the magnetically-bistable organic radical TTTA ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D1CE00577D _journal_year 2021 _chemical_formula_moiety 'C2 N3 S3' _chemical_formula_sum 'C2 N3 S3' _chemical_formula_weight 162.24 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_date 2021-03-23 _audit_creation_method CRYSTALS_ver_14.61_build_6999 _audit_update_record ; 2021-04-27 deposited with the CCDC. 2021-05-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.552(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.43880(2) _cell_length_b 3.710000(14) _cell_length_c 15.05490(3) _cell_measurement_reflns_used 4452 _cell_measurement_temperature 295 _cell_measurement_theta_max 27 _cell_measurement_theta_min 3 _cell_volume 510.279(7) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 295 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_unetI/netI 0.029 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 4849 _diffrn_reflns_theta_full 26.518 _diffrn_reflns_theta_max 26.518 _diffrn_reflns_theta_min 2.796 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.315 _exptl_absorpt_correction_T_max 0.88 _exptl_absorpt_correction_T_min 0.75 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour blue/black _exptl_crystal_density_diffrn 2.112 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 324 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.55 _refine_diff_density_min -0.43 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9909 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1061 _refine_ls_number_restraints 80 _refine_ls_R_factor_all 0.0266 _refine_ls_R_factor_gt 0.0260 _refine_ls_shift/su_max 0.0008446 _refine_ls_shift/su_mean 0.0000560 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.59P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0666 _refine_ls_wR_factor_gt 0.0660 _refine_ls_wR_factor_ref 0.0666 _reflns_limit_h_max 11 _reflns_limit_h_min -11 _reflns_limit_k_max 4 _reflns_limit_k_min 0 _reflns_limit_l_max 18 _reflns_limit_l_min 0 _reflns_number_gt 1031 _reflns_number_total 1061 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 2.48 _oxford_diffrn_Wilson_scale 0.80 _oxford_refine_ls_r_factor_ref 0.0266 _oxford_refine_ls_scale 1.181(6) _oxford_reflns_number_all 1061 _iucr_refine_instructions_details ; # # Punched on 23/03/21 at 22:41:19 # #LIST 12 BLOCK SCALE X'S U'S END # # Punched on 23/03/21 at 22:41:19 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE) LIMIT 0.01000000 U[ISO] LIMIT 0.01000000 X LIMIT 0.01000000 Y LIMIT 0.01000000 Z LIMIT 0.01000000 U[11] LIMIT 0.01000000 U[22] LIMIT 0.01000000 U[33] LIMIT 0.01000000 U[12] LIMIT 0.01000000 U[13] LIMIT 0.01000000 U[23] LIMIT 0.01000000 OCC REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file d1ce00577d2.cif _cod_data_source_block ambient _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 510.279(6) _cod_original_sg_symbol_H-M 'P 1 21/c 1 ' _cod_database_code 7242874 _oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I) _iucr_refine_reflections_details ; # Data was input as F-squared # punching LIST 6 as LIST 6 with all keys set # NBGNXT= 36 #LIST 6 READ NCOEF= 8 TYPE=FIX, F'S = FSQ UNIT=DATA, CHECK=NO L30=NO ARCH=NO STORE NCOEF= 6 OUTPUT INDICES /FO/ SIGMA(/FO/) RATIO/JCODE CORRECTIONS SERIAL CONT INPUT H K L /FO/ SIGMA(/FO/) JCODE CONT CORRECTIONS SERIAL FOR (I4,I4,I4,F10.2,F8.2,F4.0,F7.4,F7.0) END 1 0 0 -9.70 0.10 0. 1.0000 0. -1 0 0 -9.70 0.10 0. 1.0000 0. -2 0 0 6452.25 174.98 0. 1.0000 0. -3 0 0 5813.02 154.18 0. 1.0000 0. 3 0 0 5515.15 154.28 0. 1.0000 0. -3 0 0 5806.32 154.38 0. 1.0000 0. -3 0 0 5586.94 154.68 0. 1.0000 0. -4 0 0 4156.88 115.39 0. 1.0000 0. -4 0 0 4398.46 114.99 0. 1.0000 0. 4 0 0 4110.49 114.99 0. 1.0000 0. -4 0 0 4195.48 114.69 0. 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0. 1.0000 0. -2 -2 0 106.39 3.20 0. 1.0000 0. 2 -2 0 104.79 3.30 0. 1.0000 0. 2 2 0 101.69 3.40 0. 1.0000 0. 3 -2 0 747.63 19.90 0. 1.0000 0. 3 -2 0 711.73 20.00 0. 1.0000 0. -3 -2 0 743.33 19.50 0. 1.0000 0. -3 -2 0 716.53 20.00 0. 1.0000 0. 3 2 0 692.03 19.80 0. 1.0000 0. -3 2 0 665.13 19.60 0. 1.0000 0. -4 -2 0 211.98 6.60 0. 1.0000 0. 4 -2 0 217.48 6.60 0. 1.0000 0. 4 -2 0 214.78 6.40 0. 1.0000 0. -4 2 0 209.18 6.60 0. 1.0000 0. 4 2 0 201.88 6.30 0. 1.0000 0. 5 -2 0 385.76 10.70 0. 1.0000 0. -5 -2 0 363.26 10.90 0. 1.0000 0. 5 2 0 359.06 10.50 0. 1.0000 0. -5 2 0 352.96 10.90 0. 1.0000 0. -6 -2 0 9.80 1.30 0. 1.0000 0. -6 2 0 8.90 1.30 0. 1.0000 0. 6 2 0 11.70 1.00 0. 1.0000 0. -6 2 0 7.50 1.20 0. 1.0000 0. -7 -2 0 164.88 5.70 0. 1.0000 0. 7 -2 0 172.28 5.50 0. 1.0000 0. -7 2 0 167.08 5.60 0. 1.0000 0. -7 2 0 162.38 5.70 0. 1.0000 0. 7 2 0 164.18 5.20 0. 1.0000 0. 8 -2 0 740.33 21.80 0. 1.0000 0. -8 -2 0 760.82 22.10 0. 1.0000 0. -8 2 0 774.82 21.90 0. 1.0000 0. -8 2 0 762.82 22.00 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8.20 0. 1.0000 0. 3 -1 -15 226.38 7.70 0. 1.0000 0. -3 -1 15 237.98 6.90 0. 1.0000 0. -3 -1 15 236.58 7.40 0. 1.0000 0. -3 1 15 223.28 7.00 0. 1.0000 0. -3 1 15 225.98 6.90 0. 1.0000 0. -2 -1 15 611.64 16.60 0. 1.0000 0. -2 -1 15 581.54 17.20 0. 1.0000 0. 2 -1 -15 598.34 17.50 0. 1.0000 0. -2 1 15 581.74 16.70 0. 1.0000 0. 2 1 -15 594.34 17.00 0. 1.0000 0. -2 1 15 585.94 16.80 0. 1.0000 0. -1 -1 15 126.79 4.00 0. 1.0000 0. 1 -1 -15 129.69 4.80 0. 1.0000 0. -1 -1 15 119.19 4.50 0. 1.0000 0. 1 1 -15 125.79 4.40 0. 1.0000 0. -1 1 15 120.79 4.10 0. 1.0000 0. 0 -1 -15 37.00 2.30 0. 1.0000 0. 0 -1 15 35.10 2.00 0. 1.0000 0. 0 1 15 35.50 1.70 0. 1.0000 0. 0 1 -15 35.80 2.00 0. 1.0000 0. -1 -1 -15 467.95 14.10 0. 1.0000 0. 1 -1 15 466.15 14.00 0. 1.0000 0. 1 1 15 478.75 13.50 0. 1.0000 0. -1 1 -15 465.75 13.80 0. 1.0000 0. 2 -1 15 -0.40 0.60 0. 1.0000 0. -2 -1 -15 0.20 0.80 0. 1.0000 0. 2 1 15 0.40 0.50 0. 1.0000 0. -2 1 -15 0.60 0.60 0. 1.0000 0. 3 -1 15 5.70 1.70 0. 1.0000 0. -3 -1 -15 8.40 1.70 0. 1.0000 0. -3 1 -15 8.00 1.40 0. 1.0000 0. -4 -1 -15 156.08 5.80 0. 1.0000 0. -4 1 -15 158.58 5.60 0. 1.0000 0. 7 -2 -15 274.07 9.50 0. 1.0000 0. -7 -2 15 282.77 8.90 0. 1.0000 0. -7 -2 15 271.87 9.00 0. 1.0000 0. -7 2 15 291.57 8.80 0. 1.0000 0. 7 2 -15 281.07 8.80 0. 1.0000 0. -7 2 15 286.87 8.50 0. 1.0000 0. -6 -2 15 342.77 10.90 0. 1.0000 0. -6 -2 15 358.16 10.70 0. 1.0000 0. 6 -2 -15 343.37 11.40 0. 1.0000 0. -6 2 15 347.07 10.50 0. 1.0000 0. 6 2 -15 354.16 10.70 0. 1.0000 0. -6 2 15 367.16 10.40 0. 1.0000 0. 5 -2 -15 21.00 2.10 0. 1.0000 0. -5 -2 15 23.30 1.60 0. 1.0000 0. -5 -2 15 20.40 1.80 0. 1.0000 0. -5 2 15 23.40 1.50 0. 1.0000 0. 5 2 -15 20.30 1.80 0. 1.0000 0. -5 2 15 20.90 1.50 0. 1.0000 0. -4 -2 15 79.29 3.20 0. 1.0000 0. -4 -2 15 80.49 3.50 0. 1.0000 0. 4 -2 -15 80.59 3.90 0. 1.0000 0. -4 2 15 89.19 3.20 0. 1.0000 0. 4 2 -15 82.19 3.40 0. 1.0000 0. -3 -2 15 574.54 17.30 0. 1.0000 0. 3 -2 -15 568.94 17.60 0. 1.0000 0. -3 -2 15 601.24 16.80 0. 1.0000 0. -3 2 15 602.74 16.90 0. 1.0000 0. 3 2 -15 597.14 17.10 0. 1.0000 0. 2 -2 -15 54.49 3.10 0. 1.0000 0. -2 -2 15 51.89 2.80 0. 1.0000 0. -2 2 15 55.79 2.50 0. 1.0000 0. 2 2 -15 62.29 2.80 0. 1.0000 0. 1 -2 -15 37.30 2.60 0. 1.0000 0. -1 -2 15 35.90 2.30 0. 1.0000 0. -1 2 15 37.40 2.00 0. 1.0000 0. 0 -2 -15 279.67 9.40 0. 1.0000 0. 0 -2 15 279.37 9.20 0. 1.0000 0. 0 -2 15 286.77 8.90 0. 1.0000 0. 0 2 15 282.67 8.70 0. 1.0000 0. -1 -2 -15 75.49 3.70 0. 1.0000 0. 1 -2 15 72.59 3.50 0. 1.0000 0. 1 -2 15 72.89 3.30 0. 1.0000 0. 1 2 15 74.89 3.10 0. 1.0000 0. -1 2 -15 73.19 3.90 0. 1.0000 0. 2 -2 15 81.79 3.50 0. 1.0000 0. -2 -2 -15 79.59 3.90 0. 1.0000 0. 2 -2 15 79.09 3.80 0. 1.0000 0. -2 2 -15 80.29 3.30 0. 1.0000 0. 2 2 15 79.89 3.30 0. 1.0000 0. -8 0 16 1406.06 40.60 0. 1.0000 0. -8 0 16 1521.85 40.40 0. 1.0000 0. -7 0 16 72.69 3.10 0. 1.0000 0. -7 0 16 74.59 2.80 0. 1.0000 0. -6 0 16 297.67 9.30 0. 1.0000 0. -6 0 16 309.27 9.00 0. 1.0000 0. -5 0 16 841.12 23.50 0. 1.0000 0. -5 0 16 848.42 23.90 0. 1.0000 0. 4 0 -16 1731.43 48.10 0. 1.0000 0. -4 0 16 1693.73 47.30 0. 1.0000 0. -4 0 16 1771.42 47.80 0. 1.0000 0. 3 0 -16 202.98 6.70 0. 1.0000 0. -3 0 16 202.58 6.40 0. 1.0000 0. -3 0 16 188.88 6.00 0. 1.0000 0. 2 0 -16 3.00 0.80 0. 1.0000 0. -2 0 16 4.20 0.60 0. 1.0000 0. -2 0 16 2.90 0.70 0. 1.0000 0. -1 0 16 477.95 13.10 0. 1.0000 0. 1 0 -16 468.35 13.80 0. 1.0000 0. -1 0 16 435.56 13.50 0. 1.0000 0. 0 0 16 7.30 1.10 0. 1.0000 0. 0 0 -16 8.00 1.30 0. 1.0000 0. 0 0 16 7.60 0.80 0. 1.0000 0. -1 0 -16 143.59 5.20 0. 1.0000 0. -2 0 -16 22.40 2.00 0. 1.0000 0. -3 0 -16 11.10 1.70 0. 1.0000 0. -8 -1 16 29.90 1.80 0. 1.0000 0. -8 -1 16 26.50 2.00 0. 1.0000 0. -8 1 16 31.50 1.70 0. 1.0000 0. -8 1 16 27.30 1.90 0. 1.0000 0. -7 -1 16 226.68 7.80 0. 1.0000 0. -7 -1 16 239.98 7.50 0. 1.0000 0. 7 -1 -16 233.28 8.20 0. 1.0000 0. -7 1 16 263.17 7.70 0. 1.0000 0. -7 1 16 245.88 7.40 0. 1.0000 0. -6 -1 16 1.60 0.80 0. 1.0000 0. -6 -1 16 2.40 0.70 0. 1.0000 0. 6 -1 -16 3.10 0.90 0. 1.0000 0. -6 1 16 1.90 0.60 0. 1.0000 0. -6 1 16 3.20 0.80 0. 1.0000 0. -5 -1 16 683.43 19.50 0. 1.0000 0. 5 -1 -16 668.73 20.30 0. 1.0000 0. -5 -1 16 680.63 19.90 0. 1.0000 0. -5 1 16 703.43 19.70 0. 1.0000 0. -5 1 16 718.73 19.40 0. 1.0000 0. -4 -1 16 874.11 24.30 0. 1.0000 0. 4 -1 -16 828.82 24.60 0. 1.0000 0. -4 -1 16 818.22 23.70 0. 1.0000 0. -4 1 16 891.81 23.80 0. 1.0000 0. -4 1 16 852.51 24.00 0. 1.0000 0. -3 -1 16 36.10 1.70 0. 1.0000 0. 3 -1 -16 36.60 2.40 0. 1.0000 0. -3 -1 16 36.40 2.10 0. 1.0000 0. -3 1 16 35.40 1.70 0. 1.0000 0. -3 1 16 34.00 1.90 0. 1.0000 0. -2 -1 16 16.80 1.50 0. 1.0000 0. -2 1 16 17.80 1.20 0. 1.0000 0. -1 -1 16 24.30 1.80 0. 1.0000 0. -1 -1 16 26.90 1.60 0. 1.0000 0. 1 -1 -16 26.50 2.10 0. 1.0000 0. -1 1 16 25.30 1.40 0. 1.0000 0. 1 1 -16 24.60 1.80 0. 1.0000 0. 0 -1 -16 6.90 1.20 0. 1.0000 0. 0 -1 16 7.70 1.20 0. 1.0000 0. 0 1 -16 6.20 1.30 0. 1.0000 0. 0 1 16 6.30 0.90 0. 1.0000 0. 1 -1 16 129.09 5.00 0. 1.0000 0. -1 -1 -16 143.29 5.30 0. 1.0000 0. -1 1 -16 135.79 4.90 0. 1.0000 0. 1 1 16 131.99 4.50 0. 1.0000 0. -2 -1 -16 35.00 2.50 0. 1.0000 0. 2 -1 16 29.80 2.10 0. 1.0000 0. -2 1 -16 36.00 2.20 0. 1.0000 0. -3 -1 -16 11.70 1.80 0. 1.0000 0. -3 1 -16 12.40 1.60 0. 1.0000 0. 6 -2 -16 9.90 1.80 0. 1.0000 0. -6 -2 16 11.20 1.30 0. 1.0000 0. -6 -2 16 9.40 1.50 0. 1.0000 0. -6 2 16 10.20 1.40 0. 1.0000 0. 5 -2 -16 -0.10 0.80 0. 1.0000 0. -5 -2 16 1.50 0.80 0. 1.0000 0. -5 -2 16 1.60 0.70 0. 1.0000 0. -5 2 16 0.90 0.60 0. 1.0000 0. -4 -2 16 15.50 1.30 0. 1.0000 0. 4 -2 -16 17.30 2.10 0. 1.0000 0. -4 -2 16 15.70 1.70 0. 1.0000 0. -4 2 16 15.90 1.30 0. 1.0000 0. -3 -2 16 765.82 22.90 0. 1.0000 0. -3 -2 16 789.52 22.30 0. 1.0000 0. 3 -2 -16 768.82 23.20 0. 1.0000 0. -3 2 16 837.12 22.40 0. 1.0000 0. 2 -2 -16 0.40 0.80 0. 1.0000 0. -2 -2 16 0.30 0.70 0. 1.0000 0. -2 2 16 0.40 0.60 0. 1.0000 0. 1 -2 -16 114.19 4.90 0. 1.0000 0. -1 -2 16 112.29 4.60 0. 1.0000 0. -1 2 16 115.09 4.10 0. 1.0000 0. 0 -2 16 518.85 15.90 0. 1.0000 0. 0 -2 -16 516.65 16.10 0. 1.0000 0. 0 2 16 540.15 15.30 0. 1.0000 0. -1 -2 -16 4.50 1.20 0. 1.0000 0. 1 -2 16 4.60 1.10 0. 1.0000 0. 1 2 16 6.80 1.20 0. 1.0000 0. -7 0 17 -0.10 0.70 0. 1.0000 0. -7 0 17 0.40 0.60 0. 1.0000 0. -6 0 17 0.50 0.70 0. 1.0000 0. -6 0 17 -0.40 0.50 0. 1.0000 0. -5 0 17 0.00 0.50 0. 1.0000 0. -5 0 17 2.10 0.80 0. 1.0000 0. 4 0 -17 0.80 0.70 0. 1.0000 0. -4 0 17 0.60 0.60 0. 1.0000 0. -4 0 17 -0.30 0.40 0. 1.0000 0. 3 0 -17 1.10 0.70 0. 1.0000 0. -3 0 17 0.20 0.40 0. 1.0000 0. -3 0 17 0.10 0.60 0. 1.0000 0. -2 0 17 0.60 0.60 0. 1.0000 0. -2 0 17 0.10 0.40 0. 1.0000 0. 2 0 -17 0.50 0.70 0. 1.0000 0. -1 0 17 1.90 0.60 0. 1.0000 0. 1 0 -17 2.00 0.80 0. 1.0000 0. 0 0 17 0.20 0.70 0. 1.0000 0. 0 0 -17 -0.80 0.60 0. 1.0000 0. -1 0 -17 0.70 0.80 0. 1.0000 0. -7 -1 17 28.90 1.80 0. 1.0000 0. 7 -1 -17 30.60 2.40 0. 1.0000 0. -7 1 17 32.60 1.70 0. 1.0000 0. -6 -1 17 110.39 3.90 0. 1.0000 0. -6 -1 17 102.59 4.20 0. 1.0000 0. 6 -1 -17 99.49 4.40 0. 1.0000 0. -6 1 17 112.89 3.70 0. 1.0000 0. -6 1 17 104.69 4.00 0. 1.0000 0. 5 -1 -17 40.10 2.60 0. 1.0000 0. -5 -1 17 42.40 2.00 0. 1.0000 0. -5 -1 17 37.10 2.30 0. 1.0000 0. -5 1 17 41.80 2.20 0. 1.0000 0. -5 1 17 43.60 1.90 0. 1.0000 0. 4 -1 -17 29.30 2.30 0. 1.0000 0. -4 -1 17 27.00 1.50 0. 1.0000 0. -4 -1 17 27.30 1.90 0. 1.0000 0. -4 1 17 28.00 1.80 0. 1.0000 0. -4 1 17 30.70 1.60 0. 1.0000 0. -3 -1 17 313.37 9.50 0. 1.0000 0. -3 -1 17 321.67 10.10 0. 1.0000 0. 3 -1 -17 310.17 10.40 0. 1.0000 0. -3 1 17 343.97 9.60 0. 1.0000 0. 2 -1 -17 101.49 4.40 0. 1.0000 0. -2 -1 17 102.49 3.50 0. 1.0000 0. -2 -1 17 98.29 4.00 0. 1.0000 0. -2 1 17 102.59 3.60 0. 1.0000 0. 1 -1 -17 270.77 8.90 0. 1.0000 0. -1 -1 17 265.97 8.60 0. 1.0000 0. -1 1 17 262.67 8.00 0. 1.0000 0. 1 1 -17 266.87 8.50 0. 1.0000 0. 0 -1 -17 22.10 2.20 0. 1.0000 0. 0 -1 17 23.40 1.90 0. 1.0000 0. 0 1 17 22.30 1.40 0. 1.0000 0. 0 1 -17 23.40 2.00 0. 1.0000 0. -1 -1 -17 438.26 13.80 0. 1.0000 0. 1 -1 17 429.86 13.60 0. 1.0000 0. -1 1 -17 458.35 13.40 0. 1.0000 0. 1 1 17 458.15 12.90 0. 1.0000 0. 3 -2 -17 9.20 2.00 0. 1.0000 0. -3 2 17 10.30 1.30 0. 1.0000 0. 2 -2 -17 1.10 1.00 0. 1.0000 0. -2 2 17 2.50 0.80 0. 1.0000 0. -6 0 18 1345.27 36.50 0. 1.0000 0. -6 0 18 1292.27 36.90 0. 1.0000 0. -5 0 18 106.29 4.20 0. 1.0000 0. -5 0 18 108.79 3.80 0. 1.0000 0. 4 0 -18 209.88 7.60 0. 1.0000 0. -4 0 18 222.18 6.70 0. 1.0000 0. -4 0 18 221.18 7.20 0. 1.0000 0. -3 0 18 661.53 19.20 0. 1.0000 0. 3 0 -18 660.73 19.50 0. 1.0000 0. -3 0 18 670.23 18.70 0. 1.0000 0. -2 0 18 13.40 1.10 0. 1.0000 0. 2 0 -18 11.40 1.80 0. 1.0000 0. -2 0 18 12.40 1.50 0. 1.0000 0. -1 0 18 1108.49 30.40 0. 1.0000 0. 1 0 -18 1094.99 31.30 0. 1.0000 0. 0 0 -18 450.75 13.80 0. 1.0000 0. -5 -1 18 379.56 11.00 0. 1.0000 0. 5 -1 -18 360.66 11.90 0. 1.0000 0. -5 -1 18 366.56 11.50 0. 1.0000 0. -5 1 18 369.16 11.30 0. 1.0000 0. -5 1 18 384.36 11.00 0. 1.0000 0. -4 -1 18 5.00 0.80 0. 1.0000 0. -4 -1 18 4.50 1.00 0. 1.0000 0. 4 -1 -18 7.70 1.40 0. 1.0000 0. -4 1 18 5.40 1.00 0. 1.0000 0. -4 1 18 4.80 0.90 0. 1.0000 0. -3 -1 18 17.80 1.30 0. 1.0000 0. 3 -1 -18 15.30 2.10 0. 1.0000 0. -3 -1 18 18.70 1.80 0. 1.0000 0. -3 1 18 20.10 1.40 0. 1.0000 0. -2 -1 18 612.24 17.30 0. 1.0000 0. 2 -1 -18 588.94 18.20 0. 1.0000 0. -2 -1 18 588.04 17.90 0. 1.0000 0. -2 1 18 635.34 17.30 0. 1.0000 0. 1 -1 -18 4.20 1.20 0. 1.0000 0. -1 -1 18 4.00 1.00 0. 1.0000 0. 1 1 -18 5.30 1.40 0. 1.0000 0. -1 1 18 5.10 1.00 0. 1.0000 0. -512 # 5211 reflections output ; loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_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 0.43372(5) 0.31803(17) 0.33943(3) 0.0385 1.0000 Uani . . . . . . N2 N 0.31480(19) 0.1804(5) 0.24474(12) 0.0392 1.0000 Uani . . . . . . S3 S 0.15260(5) 0.04665(16) 0.25553(3) 0.0362 1.0000 Uani . . . . . . C4 C 0.18238(19) 0.1140(5) 0.37290(12) 0.0264 1.0000 Uani . . . . . . C5 C 0.32497(19) 0.2516(5) 0.41515(12) 0.0281 1.0000 Uani . . . . . . N6 N 0.34867(17) 0.3052(5) 0.50411(11) 0.0343 1.0000 Uani . . . . . . S7 S 0.19752(5) 0.18352(15) 0.53186(3) 0.0333 1.0000 Uani . . . . . . N8 N 0.09882(17) 0.0631(5) 0.42961(10) 0.0322 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 0.0282(3) 0.0571(3) 0.0348(3) 0.0099(2) 0.0163(2) 0.0042(2) N2 0.0398(9) 0.0532(11) 0.0301(8) 0.0055(8) 0.0187(7) 0.0078(8) S3 0.0357(3) 0.0516(3) 0.0224(2) -0.0004(2) 0.00948(18) 0.0029(2) C4 0.0265(8) 0.0300(9) 0.0240(8) 0.0023(7) 0.0085(7) 0.0029(7) C5 0.0253(8) 0.0329(9) 0.0275(8) 0.0055(7) 0.0095(7) 0.0032(7) N6 0.0285(8) 0.0468(10) 0.0282(8) -0.0004(7) 0.0080(6) -0.0045(7) S7 0.0314(3) 0.0471(3) 0.0233(2) -0.00200(19) 0.01070(18) -0.0062(2) N8 0.0288(8) 0.0437(9) 0.0252(7) -0.0007(7) 0.0091(6) -0.0045(7) 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' 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' 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 N2 . S1 . C5 . 97.87(9) yes S1 . N2 . S3 . 116.80(10) yes N2 . S3 . C4 . 98.02(8) yes S3 . C4 . C5 . 113.42(13) yes S3 . C4 . N8 . 132.13(14) yes C5 . C4 . N8 . 114.44(16) yes C4 . C5 . S1 . 113.89(13) yes C4 . C5 . N6 . 114.00(15) yes S1 . C5 . N6 . 132.11(14) yes C5 . N6 . S7 . 106.27(13) yes N6 . S7 . N8 . 99.19(8) yes C4 . N8 . S7 . 106.10(12) yes 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 . N2 . 1.6579(19) yes S1 . C5 . 1.7326(18) yes N2 . S3 . 1.6558(18) yes S3 . C4 . 1.7361(18) yes C4 . C5 . 1.431(2) yes C4 . N8 . 1.313(2) yes C5 . N6 . 1.316(2) yes N6 . S7 . 1.6472(16) yes S7 . N8 . 1.6482(16) yes