#------------------------------------------------------------------------------ #$Date: 2021-10-02 03:46:15 +0300 (Sat, 02 Oct 2021) $ #$Revision: 269447 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/83/7158331.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_7158331 loop_ _publ_author_name 'Paysant, Hippolyte' 'Hedir, Siham' 'Justaud, Fr\'ed\'eric' 'Weiswald, Louis Bastien' 'El Dine, Assaad Nasr' 'Soulieman, Ali' 'Hachem, Ali' 'Elie, Nicolas' 'Brotin, Emilie' 'Denoyelle, Christophe' 'Bignon, J\'er\^ome' 'Roussi, Fanny' 'Jouanne, Marie' 'Tasseau, Olivier' 'Roisnel, Thierry' 'Voisin-Chiret, Anne Sophie' 'Gr\'ee, Ren\'e' 'Levoin, Nicolas' 'Poulain, Laurent' _publ_section_title ; Structural revision of the Mcl-1 inhibitor MIM1: synthesis and biological studies on ovarian cancer cells with evaluation of designed analogues ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D1OB01521D _journal_year 2021 _chemical_absolute_configuration ad _chemical_compound_source 'synthesis as described' _chemical_formula_moiety 'C23 H20 N3 O S, Br' _chemical_formula_sum 'C23 H20 Br N3 O S' _chemical_formula_weight 466.39 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_update_record ; 2020-05-29 deposited with the CCDC. 2021-09-16 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 24.627(3) _cell_length_b 40.014(4) _cell_length_c 9.3291(11) _cell_measurement_reflns_used 9332 _cell_measurement_temperature 150 _cell_measurement_theta_max 27.4664 _cell_measurement_theta_min 2.3894 _cell_measurement_wavelength 0.71073 _cell_volume 9193.1(18) _computing_cell_refinement 'APEX3 (Bruker, 2015)' _computing_data_collection 'SAINT (Bruker, 2014)' _computing_data_reduction 'SAINT (Bruker, 2014)' _computing_molecular_graphics 'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)' _computing_publication_material 'CRYSCALC (T. Roisnel, local program, 2019)' _computing_structure_refinement 'SHELXL-2018_3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (G. Sheldrick, 2015)' _diffrn_ambient_temperature 150 _diffrn_detector '(CMOS) PHOTON 100' _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'rotation images' _diffrn_radiation_monochromator 'multilayer monochromator' _diffrn_radiation_probe x-ray _diffrn_radiation_source 'Incoatec microfocus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_unetI/netI 0.0395 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 29030 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.503 _diffrn_reflns_theta_min 2.389 _diffrn_source_current 1.0 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 1.897 _exptl_absorpt_correction_T_max 0.697 _exptl_absorpt_correction_T_min 0.548 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.348 _exptl_crystal_description prism _exptl_crystal_F_000 3808 _exptl_crystal_size_max 0.510 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.190 _refine_diff_density_max 0.780 _refine_diff_density_min -0.500 _refine_diff_density_rms 0.069 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.026(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 267 _refine_ls_number_reflns 5182 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0298 _refine_ls_R_factor_gt 0.0276 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+15.2430P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0655 _refine_ls_wR_factor_ref 0.0664 _reflns_Friedel_coverage 0.855 _reflns_Friedel_fraction_full 0.961 _reflns_Friedel_fraction_max 0.964 _reflns_number_gt 4943 _reflns_number_total 5182 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d1ob01521d2.cif _cod_data_source_block RG2 _cod_original_cell_volume 9193.2(18) _cod_database_code 7158331 _shelx_res_file ; TITL import_a.res in Fdd2 (created by CRYSCALC) sqz.res created by SHELXL-2018/3 at 17:13:04 on 29-Apr-2019 CELL 0.71073 24.6270 40.0141 9.3291 90.000 90.000 90.000 ZERR 16.00 0.0031 0.0039 0.0011 0.000 0.000 0.000 LATT -4 SYMM 1/4 - X, 1/4 + Y, 1/4 + Z SYMM 1/4 + X, 1/4 - Y, 1/4 + Z SYMM - X, - Y, Z SFAC C H N O S BR UNIT 368 320 48 16 16 16 MERG 2 TWIN FMAP 2 PLAN 20 SIZE 0.19 0.30 0.51 ACTA BOND $H CONF WPDB -2 L.S. 5 0 26 ABIN TEMP -123.00 WGHT 0.023900 15.243000 BASF 0.02612 FVAR 0.11519 MOLE 1 S1 5 0.410904 0.723629 0.287634 11.00000 0.02201 0.01614 = 0.01229 0.00304 -0.00213 0.00652 C1 1 0.462013 0.696515 0.232582 11.00000 0.02269 0.01990 = 0.01233 0.00126 0.00051 0.00579 AFIX 43 H1 2 0.469874 0.691745 0.135009 11.00000 -1.20000 AFIX 0 C2 1 0.488884 0.683193 0.342393 11.00000 0.01924 0.01613 = 0.01172 -0.00073 0.00177 0.00114 C3 1 0.533600 0.658421 0.330510 11.00000 0.01892 0.01767 = 0.00849 -0.00046 0.00272 0.00483 C4 1 0.521252 0.624938 0.305937 11.00000 0.02075 0.02054 = 0.02245 -0.00251 -0.00057 0.00021 AFIX 43 H4 2 0.484457 0.617809 0.306644 11.00000 -1.20000 AFIX 0 C5 1 0.562272 0.601900 0.280422 11.00000 0.03350 0.01760 = 0.02197 -0.00233 0.00444 0.00458 AFIX 43 H5 2 0.553669 0.579037 0.264995 11.00000 -1.20000 AFIX 0 C6 1 0.616017 0.612493 0.277587 11.00000 0.02483 0.02668 = 0.02498 0.00271 0.00737 0.01072 AFIX 43 H6 2 0.644191 0.596997 0.257091 11.00000 -1.20000 AFIX 0 C7 1 0.628437 0.645558 0.304583 11.00000 0.01849 0.02995 = 0.04071 0.00431 0.01097 0.00381 AFIX 43 H7 2 0.665320 0.652512 0.304949 11.00000 -1.20000 AFIX 0 C8 1 0.587744 0.668792 0.331211 11.00000 0.02347 0.01999 = 0.02855 0.00236 0.00377 0.00007 AFIX 43 H8 2 0.596655 0.691486 0.349692 11.00000 -1.20000 AFIX 0 N9 3 0.469858 0.694631 0.477217 11.00000 0.01533 0.01339 = 0.01171 0.00016 -0.00080 0.00305 C10 1 0.491562 0.684116 0.614636 11.00000 0.01759 0.01654 = 0.00890 -0.00108 0.00008 0.00474 C11 1 0.537084 0.700049 0.666969 11.00000 0.02817 0.01557 = 0.01893 0.00127 -0.00152 -0.00325 AFIX 43 H11 2 0.553803 0.717621 0.614611 11.00000 -1.20000 AFIX 0 C12 1 0.558019 0.689695 0.799025 11.00000 0.03087 0.02453 = 0.02230 -0.00429 -0.01353 0.00435 AFIX 43 H12 2 0.589059 0.700500 0.837855 11.00000 -1.20000 AFIX 0 C13 1 0.533825 0.663889 0.873083 11.00000 0.03305 0.02618 = 0.01294 0.00167 -0.00314 0.01357 AFIX 43 H13 2 0.548432 0.656910 0.962452 11.00000 -1.20000 AFIX 0 C14 1 0.488314 0.648042 0.818064 11.00000 0.02027 0.02546 = 0.02207 0.01194 0.00783 0.00990 AFIX 43 H14 2 0.471911 0.630239 0.869675 11.00000 -1.20000 AFIX 0 C15 1 0.466654 0.658149 0.687600 11.00000 0.01397 0.02159 = 0.02024 0.00450 0.00183 0.00278 AFIX 43 H15 2 0.435413 0.647478 0.649211 11.00000 -1.20000 AFIX 0 C16 1 0.428848 0.716658 0.463723 11.00000 0.01824 0.01267 = 0.01315 0.00059 -0.00059 0.00194 N17 3 0.403472 0.731933 0.571682 11.00000 0.01946 0.01825 = 0.01184 0.00191 -0.00107 0.00730 AFIX 2 H17 2 0.410760 0.728683 0.673800 11.00000 -1.20000 AFIX 0 N18 3 0.362116 0.753442 0.527589 11.00000 0.01816 0.01424 = 0.01681 0.00241 0.00046 0.00475 C19 1 0.332359 0.765400 0.628776 11.00000 0.01839 0.01467 = 0.01829 -0.00011 -0.00224 0.00076 AFIX 43 H19 2 0.340028 0.759791 0.725632 11.00000 -1.20000 AFIX 0 C20 1 0.286994 0.787478 0.595799 11.00000 0.02005 0.01322 = 0.01736 0.00041 0.00424 0.00202 C21 1 0.251110 0.796066 0.705909 11.00000 0.02200 0.01683 = 0.01414 -0.00030 0.00029 0.00178 AFIX 43 H21 2 0.257905 0.788334 0.800503 11.00000 -1.20000 AFIX 0 C22 1 0.205626 0.815736 0.679411 11.00000 0.01959 0.01762 = 0.01597 -0.00133 0.00279 0.00125 AFIX 43 H22 2 0.181415 0.821251 0.755076 11.00000 -1.20000 AFIX 0 C23 1 0.195951 0.827234 0.541290 11.00000 0.01442 0.01202 = 0.01790 0.00181 0.00249 -0.00006 C24 1 0.231045 0.818996 0.429282 11.00000 0.02846 0.02486 = 0.01650 0.00946 0.00183 0.00982 AFIX 43 H24 2 0.224234 0.826848 0.334878 11.00000 -1.20000 AFIX 0 C25 1 0.276120 0.799140 0.457708 11.00000 0.02458 0.02564 = 0.01913 0.00632 0.00823 0.01094 AFIX 43 H25 2 0.299998 0.793394 0.381619 11.00000 -1.20000 AFIX 0 O26 4 0.150613 0.846725 0.526848 11.00000 0.01634 0.02205 = 0.02406 0.00644 0.00399 0.00647 C27 1 0.142224 0.862646 0.391581 11.00000 0.01705 0.02082 = 0.02795 0.00661 -0.00463 0.00307 AFIX 137 H27A 2 0.174674 0.875472 0.365686 11.00000 -1.50000 H27B 2 0.110967 0.877727 0.398104 11.00000 -1.50000 H27C 2 0.135275 0.845659 0.318162 11.00000 -1.50000 AFIX 0 MOLE 2 BR1 6 0.409576 0.730006 0.920178 11.00000 0.04050 0.02712 = 0.01148 -0.00226 -0.00533 0.01459 HKLF 4 REM import_a.res in Fdd2 (created by CRYSCALC) REM wR2 = 0.0664, GooF = S = 1.061, Restrained GooF = 1.061 for all data REM R1 = 0.0276 for 4943 Fo > 4sig(Fo) and 0.0298 for all 5182 data REM 267 parameters refined using 1 restraints END WGHT 0.0225 14.5407 REM Highest difference peak 0.780, deepest hole -0.500, 1-sigma level 0.069 Q1 1 0.3103 0.7953 0.0938 11.00000 0.05 0.78 Q2 1 0.2814 0.7499 1.0761 11.00000 0.05 0.48 Q3 1 0.3502 0.7421 0.3535 11.00000 0.05 0.26 Q4 1 0.1917 0.8338 0.7489 11.00000 0.05 0.25 Q5 1 0.2712 0.7677 0.3278 11.00000 0.05 0.25 Q6 1 0.2493 0.8348 0.3377 11.00000 0.05 0.22 Q7 1 0.4906 0.6030 0.9923 11.00000 0.05 0.22 Q8 1 0.4800 0.7321 1.0125 11.00000 0.05 0.21 Q9 1 0.5018 0.6039 0.1130 11.00000 0.05 0.21 Q10 1 0.5001 0.7454 0.3511 11.00000 0.05 0.21 Q11 1 0.5102 0.7501 0.6226 11.00000 0.05 0.21 Q12 1 0.4598 0.7658 0.6694 11.00000 0.05 0.21 Q13 1 0.2501 0.7830 0.3144 11.00000 0.05 0.20 Q14 1 0.5591 0.7182 0.5227 11.00000 0.05 0.20 Q15 1 0.6007 0.6694 0.6780 11.00000 0.05 0.20 Q16 1 0.2489 0.8608 0.3527 11.00000 0.05 0.20 Q17 1 0.4423 0.7362 0.9144 11.00000 0.05 0.20 Q18 1 0.4901 0.7226 0.7091 11.00000 0.05 0.20 Q19 1 0.5391 0.7082 0.1677 11.00000 0.05 0.19 Q20 1 0.2967 0.7803 0.3103 11.00000 0.05 0.19 ; _shelx_res_checksum 94004 _shelx_fab_file ; 0 0 12 19.04 1.94 4 0 12 5.68 -2.18 2 2 12 13.38 0.04 4 2 12 5.71 2.41 0 4 12 10.41 -0.55 2 4 12 6.57 3.32 2 6 12 3.62 -2.99 1 1 11 5.86 -19.48 3 1 11 -9.67 -4.16 5 1 11 -7.79 -5.76 7 1 11 5.84 8.19 9 1 11 -5.84 7.80 11 1 11 2.99 1.71 13 1 11 4.91 3.89 1 3 11 -11.86 -6.15 3 3 11 -6.37 -18.07 5 3 11 3.31 -1.82 7 3 11 -8.41 -0.86 9 3 11 2.03 6.29 11 3 11 3.48 9.09 13 3 11 -0.03 -1.41 1 5 11 -4.62 -13.22 3 5 11 1.31 -4.59 5 5 11 -10.06 -14.78 7 5 11 1.55 -1.08 9 5 11 2.41 4.61 11 5 11 -3.31 3.10 13 5 11 5.16 7.05 1 7 11 -0.77 5.30 3 7 11 -10.42 -13.83 5 7 11 1.43 -4.43 7 7 11 0.93 -8.44 9 7 11 -5.37 -1.85 11 7 11 6.48 6.92 1 9 11 -11.93 -3.51 3 9 11 1.22 4.96 5 9 11 -1.23 -10.53 7 9 11 -6.37 -6.32 9 9 11 8.36 -3.06 11 9 11 -3.64 -1.34 1 11 11 -0.42 12.81 3 11 11 -5.02 -2.76 5 11 11 -6.86 1.34 7 11 11 8.59 -6.70 9 11 11 -5.78 -6.42 11 11 11 4.70 -0.39 1 13 11 -8.50 0.21 3 13 11 -7.49 9.91 5 13 11 5.59 -0.63 7 13 11 -8.39 -1.28 9 13 11 6.92 -4.98 1 15 11 -5.80 8.27 3 15 11 1.72 2.36 5 15 11 -11.09 7.00 7 15 11 6.01 -0.80 9 15 11 -0.88 -2.87 1 17 11 0.18 -2.73 3 17 11 -10.60 7.42 5 17 11 3.79 2.42 7 17 11 -4.59 4.63 1 19 11 -8.15 0.92 3 19 11 3.32 -1.29 5 19 11 -5.91 6.46 1 21 11 2.26 -6.84 3 21 11 -5.00 1.76 2 0 10 -20.69 24.68 10 0 10 14.71 -8.95 14 0 10 -10.70 -10.05 18 0 10 -2.10 -5.24 0 2 10 -23.87 25.90 2 2 10 -9.86 3.63 4 2 10 -0.72 15.53 6 2 10 -10.85 3.27 8 2 10 20.67 -4.08 10 2 10 8.06 -3.06 12 2 10 -1.48 -9.88 14 2 10 3.99 -1.26 16 2 10 -7.63 -8.60 18 2 10 -1.85 0.65 2 4 10 -7.90 19.84 4 4 10 -24.11 8.01 6 4 10 7.81 8.19 8 4 10 -1.09 -0.69 12 4 10 14.92 -4.95 14 4 10 -5.59 -10.72 16 4 10 -0.86 -0.23 0 6 10 3.55 15.58 2 6 10 -17.29 4.64 4 6 10 1.83 15.17 6 6 10 -18.27 5.55 8 6 10 -3.74 4.89 10 6 10 13.37 -5.33 12 6 10 -0.86 -9.54 14 6 10 8.27 -3.36 16 6 10 -0.89 -10.75 2 8 10 12.91 12.30 4 8 10 -17.86 3.92 6 8 10 -9.58 13.98 8 8 10 -1.25 -0.22 10 8 10 -10.24 0.28 12 8 10 12.16 -5.00 14 8 10 3.52 -13.46 16 8 10 -0.35 0.44 0 10 10 23.18 9.36 2 10 10 -4.74 -0.74 4 10 10 2.54 12.73 6 10 10 -3.54 -0.70 8 10 10 -20.63 11.42 10 10 10 2.30 -1.77 12 10 10 -2.35 -7.65 14 10 10 3.47 -0.79 16 10 10 6.25 -14.11 2 12 10 16.14 9.82 4 12 10 7.00 -5.46 6 12 10 -12.82 13.19 8 12 10 -0.02 -2.67 10 12 10 -14.46 3.03 12 12 10 -4.26 2.50 14 12 10 5.41 -13.50 16 12 10 0.31 0.38 0 14 10 14.44 10.19 2 14 10 10.62 -5.52 4 14 10 0.62 11.57 6 14 10 11.83 -8.57 8 14 10 -12.11 7.42 10 14 10 -9.42 2.28 12 14 10 -3.67 -6.57 14 14 10 -5.64 4.28 2 16 10 2.09 12.57 4 16 10 18.66 -10.62 6 16 10 -1.49 8.10 8 16 10 0.51 -4.20 10 16 10 -3.56 -2.86 12 16 10 -13.55 6.48 14 16 10 -1.11 -7.09 0 18 10 -6.97 16.15 2 18 10 10.92 -6.56 4 18 10 -0.46 10.73 6 18 10 10.17 -8.19 8 18 10 6.19 -1.65 10 18 10 -9.12 1.79 12 18 10 -2.06 -6.12 14 18 10 -6.92 3.56 2 20 10 -9.38 15.94 4 20 10 6.98 -6.08 6 20 10 8.40 1.80 8 20 10 -0.83 -2.45 10 20 10 6.80 -6.95 12 20 10 -6.65 1.34 0 22 10 -13.57 18.32 2 22 10 -1.39 -0.53 6 22 10 -2.12 -1.45 8 22 10 11.73 -4.55 10 22 10 -1.30 -1.83 2 24 10 -6.33 11.81 4 24 10 -9.11 3.33 6 24 10 6.21 0.63 8 24 10 -2.30 -1.35 10 24 10 5.80 -4.22 0 26 10 -2.13 8.12 2 26 10 -8.67 4.56 4 26 10 -0.03 4.90 6 26 10 -9.02 2.24 8 26 10 3.83 -0.44 2 28 10 2.42 2.90 4 28 10 -10.97 4.18 1 1 9 30.82 -13.32 3 1 9 20.53 15.79 5 1 9 -3.65 -2.72 7 1 9 7.22 -19.06 9 1 9 -20.77 -1.39 11 1 9 -10.64 -9.19 13 1 9 2.24 6.12 15 1 9 -12.73 7.35 17 1 9 4.45 10.25 19 1 9 -4.29 -1.71 21 1 9 -3.76 5.12 1 3 9 22.31 22.01 3 3 9 14.60 3.66 5 3 9 28.54 -2.76 7 3 9 -12.32 2.91 9 3 9 -6.33 -12.60 11 3 9 -8.84 -6.99 13 3 9 -20.50 1.07 15 3 9 3.70 7.80 17 3 9 -6.98 1.92 19 3 9 -0.24 11.33 21 3 9 -0.12 -6.54 1 5 9 11.01 -5.12 3 5 9 35.96 5.20 5 5 9 4.57 11.74 7 5 9 16.88 -0.92 9 5 9 -4.89 -6.75 11 5 9 -22.26 -2.13 13 5 9 -4.35 -4.33 15 5 9 -16.15 -0.73 17 5 9 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17.15 -5.67 25 21 1 -4.64 -5.80 27 21 1 -3.42 4.15 29 21 1 0.54 8.15 1 23 1 -84.64 20.78 3 23 1 -3.83 59.03 5 23 1 -6.59 19.07 7 23 1 -15.97 -26.43 9 23 1 39.69 -5.92 11 23 1 -0.78 -35.54 15 23 1 1.76 -6.06 17 23 1 3.69 -1.51 19 23 1 -4.78 -6.96 21 23 1 18.87 1.04 23 23 1 -5.97 -15.37 25 23 1 6.08 -1.94 27 23 1 1.74 3.94 1 25 1 0.07 69.74 3 25 1 -38.48 38.61 5 25 1 -30.05 18.50 7 25 1 17.56 15.38 9 25 1 -0.26 -30.02 11 25 1 20.82 -23.13 13 25 1 14.03 -22.77 15 25 1 9.34 -13.10 17 25 1 -5.27 -7.60 19 25 1 14.50 9.75 21 25 1 -14.25 -11.11 23 25 1 12.92 2.60 25 25 1 1.58 -2.63 27 25 1 -3.44 -3.53 1 27 1 -39.42 22.00 3 27 1 -29.84 39.45 5 27 1 -9.75 41.30 7 27 1 -17.78 4.32 9 27 1 6.42 -7.17 11 27 1 18.78 -22.93 13 27 1 15.93 -27.58 15 27 1 6.16 -22.76 17 27 1 18.99 -0.09 19 27 1 -18.25 -11.79 21 27 1 14.21 13.24 23 27 1 -5.04 -1.42 25 27 1 -0.72 -4.12 27 27 1 3.78 2.46 1 29 1 -9.29 21.83 3 29 1 -14.66 34.47 5 29 1 -26.63 26.30 7 29 1 -15.80 20.61 9 29 1 6.17 3.61 11 29 1 4.29 -19.54 13 29 1 13.77 -26.37 15 29 1 27.25 -16.19 17 29 1 -10.24 -26.74 19 29 1 20.36 9.69 21 29 1 -12.51 -1.50 23 29 1 0.13 3.03 25 29 1 3.14 5.01 1 31 1 -2.31 7.59 3 31 1 -14.88 14.41 5 31 1 -20.31 23.65 7 31 1 -4.17 26.34 9 31 1 -18.50 3.17 11 31 1 7.19 -5.77 13 31 1 20.66 -14.68 15 31 1 -2.44 -35.14 17 31 1 31.62 -4.44 19 31 1 -10.82 -15.44 21 31 1 4.47 4.10 23 31 1 -0.61 8.98 25 31 1 -3.16 -0.49 1 33 1 -1.22 -3.56 3 33 1 -8.50 4.13 5 33 1 2.18 20.18 7 33 1 -27.96 9.89 9 33 1 0.56 17.94 11 33 1 -0.22 2.07 13 33 1 -6.67 -21.72 15 33 1 32.69 -6.68 17 33 1 -5.81 -29.75 19 33 1 15.42 -5.86 21 33 1 -0.46 2.38 23 33 1 -3.83 1.02 1 35 1 -0.90 -3.97 3 35 1 12.70 3.44 5 35 1 -20.75 -5.61 7 35 1 7.80 19.31 9 35 1 -14.15 9.76 11 35 1 -12.86 0.01 13 35 1 19.04 6.31 15 35 1 -10.01 -26.41 17 35 1 22.16 -9.86 19 35 1 3.52 -11.06 21 35 1 1.03 -5.90 23 35 1 0.47 4.96 1 37 1 9.87 5.64 3 37 1 -14.75 -15.36 7 37 1 -13.10 -3.05 9 37 1 -6.39 6.50 11 37 1 6.69 15.72 13 37 1 -18.94 -11.15 15 37 1 16.90 0.56 17 37 1 1.62 -14.68 19 37 1 6.36 -12.39 21 37 1 4.06 -2.00 1 39 1 -19.98 -3.05 3 39 1 20.47 8.25 5 39 1 -10.92 -15.77 7 39 1 6.78 -2.55 9 39 1 6.05 7.30 11 39 1 -17.93 -4.05 13 39 1 9.76 12.27 15 39 1 -7.04 -6.76 17 39 1 4.24 -7.74 19 39 1 5.63 -5.86 1 41 1 10.03 24.35 3 41 1 -18.62 -8.24 5 41 1 11.01 -2.02 7 41 1 7.16 -5.70 9 41 1 -7.87 -11.36 11 41 1 11.53 9.77 13 41 1 -11.07 -1.76 15 41 1 -0.68 2.07 17 41 1 1.99 -1.44 19 41 1 1.76 -5.02 1 43 1 -27.41 4.29 3 43 1 4.67 14.58 5 43 1 -0.80 -2.24 7 43 1 -2.87 -13.62 9 43 1 15.40 -0.52 11 43 1 -6.80 -8.49 13 43 1 1.56 3.38 15 43 1 -1.09 2.96 17 43 1 -2.81 -0.53 1 45 1 0.83 23.08 3 45 1 -11.93 8.18 5 45 1 -6.59 -0.38 7 45 1 10.66 1.04 9 45 1 -4.05 -13.52 11 45 1 7.88 -3.38 13 45 1 0.58 -1.47 15 45 1 -3.63 0.54 1 47 1 -13.89 5.59 3 47 1 -8.84 10.01 5 47 1 1.16 10.01 7 47 1 -7.15 -5.56 9 47 1 7.96 -2.68 11 47 1 1.46 -7.04 13 47 1 0.46 -4.10 1 49 1 -3.96 7.16 3 49 1 -3.30 9.16 5 49 1 -9.07 2.30 7 49 1 2.72 4.68 9 49 1 -1.76 -3.21 1 51 1 -1.79 1.75 3 51 1 -6.08 1.74 5 51 1 -0.55 5.41 4 0 0 115.51 -0.11 8 0 0 -114.68 -0.08 12 0 0 -79.22 0.11 16 0 0 -16.09 0.08 20 0 0 -30.34 -0.24 24 0 0 -21.63 -0.38 28 0 0 23.00 1.46 32 0 0 18.50 1.40 4 2 0 75.46 -0.03 6 2 0 -27.73 -0.20 8 2 0 -0.97 0.06 10 2 0 -105.18 0.02 12 2 0 -35.35 0.05 14 2 0 -43.08 0.19 16 2 0 -2.65 -0.06 18 2 0 -25.97 -0.07 20 2 0 20.31 0.05 22 2 0 -28.69 -0.35 24 2 0 2.77 0.04 26 2 0 3.01 0.33 28 2 0 -12.41 -0.40 30 2 0 28.79 1.83 2 4 0 99.42 -0.15 4 4 0 117.37 -0.25 6 4 0 67.44 0.10 8 4 0 -54.43 -0.12 10 4 0 -44.40 0.08 12 4 0 -73.62 0.22 14 4 0 -40.49 -0.07 16 4 0 -47.49 0.08 18 4 0 25.80 -0.11 20 4 0 -32.94 -0.27 22 4 0 23.45 0.29 24 4 0 -4.91 -0.05 26 4 0 -14.98 -0.31 28 4 0 23.90 1.07 30 4 0 -10.74 -0.25 2 6 0 154.01 -0.22 4 6 0 118.95 -0.01 6 6 0 57.09 -0.27 8 6 0 3.32 0.11 10 6 0 -43.36 0.13 12 6 0 -60.51 0.00 14 6 0 -78.76 0.23 16 6 0 -3.33 -0.19 18 6 0 -59.28 -0.19 20 6 0 35.51 0.11 22 6 0 -9.52 -0.19 24 6 0 3.06 0.17 26 6 0 22.20 0.58 28 6 0 -21.55 -0.43 30 6 0 17.07 0.66 0 8 0 86.41 0.07 2 8 0 61.68 -0.11 4 8 0 107.02 -0.36 6 8 0 51.34 0.10 8 8 0 43.77 -0.02 10 8 0 -29.51 0.02 12 8 0 -62.14 0.29 14 8 0 -28.88 -0.13 16 8 0 -99.89 0.01 18 8 0 19.95 -0.09 20 8 0 -34.91 -0.35 22 8 0 17.51 0.16 24 8 0 23.88 0.24 26 8 0 -13.52 -0.02 28 8 0 22.33 0.48 30 8 0 -7.86 -0.18 2 10 0 64.34 -0.19 4 10 0 22.32 0.01 6 10 0 100.49 -0.24 8 10 0 7.14 0.03 10 10 0 7.39 0.24 12 10 0 -10.01 -0.07 14 10 0 -103.72 0.24 16 10 0 0.11 -0.14 18 10 0 -81.00 -0.29 20 10 0 7.86 0.04 22 10 0 7.51 -0.16 24 10 0 -0.39 0.01 26 10 0 32.63 0.22 28 10 0 -6.81 -0.01 30 10 0 7.87 0.29 0 12 0 45.38 0.11 2 12 0 -24.65 0.06 4 12 0 83.68 -0.41 6 12 0 -15.56 -0.02 8 12 0 64.36 0.12 10 12 0 21.42 -0.06 12 12 0 -54.42 0.34 14 12 0 16.37 -0.08 16 12 0 -106.31 -0.02 18 12 0 -10.26 0.02 20 12 0 -32.75 -0.31 22 12 0 -7.27 -0.01 24 12 0 30.04 -0.26 26 12 0 3.02 -0.16 28 12 0 17.68 0.28 30 12 0 0.66 -0.36 2 14 0 71.92 -0.27 4 14 0 -63.60 -0.02 6 14 0 67.42 -0.20 8 14 0 4.19 -0.15 10 14 0 -4.41 0.29 12 14 0 51.98 -0.02 14 14 0 -83.60 0.24 16 14 0 1.65 0.09 18 14 0 -65.54 -0.26 20 14 0 -28.58 0.11 22 14 0 2.10 -0.33 24 14 0 -0.10 -0.21 26 14 0 23.45 -0.28 28 14 0 9.83 -0.86 30 14 0 8.23 0.66 0 16 0 101.74 -0.08 2 16 0 -52.98 0.24 4 16 0 69.74 -0.38 6 16 0 -48.29 -0.37 8 16 0 4.29 0.03 10 16 0 50.12 -0.01 12 16 0 -49.80 0.23 14 16 0 39.65 0.13 16 16 0 -59.88 0.03 18 16 0 -28.20 0.23 20 16 0 -28.49 -0.30 22 16 0 -22.03 0.11 24 16 0 7.69 -0.37 26 16 0 14.59 -1.11 28 16 0 15.09 0.27 30 16 0 4.16 -0.91 2 18 0 112.43 -0.26 4 18 0 -60.03 -0.20 6 18 0 10.28 -0.28 8 18 0 6.10 -0.27 10 18 0 -48.59 -0.07 12 18 0 54.17 0.15 14 18 0 -38.68 0.15 16 18 0 1.28 0.28 18 18 0 -29.12 -0.09 20 18 0 -33.15 0.22 22 18 0 -18.68 -0.27 24 18 0 1.86 -0.44 26 18 0 7.57 0.10 28 18 0 10.61 -1.73 30 18 0 10.73 0.16 2 20 0 -22.86 0.17 4 20 0 60.77 -0.14 6 20 0 -17.03 -0.44 8 20 0 -55.40 -0.54 10 20 0 28.21 0.12 12 20 0 -43.17 -0.02 14 20 0 19.31 0.14 16 20 0 -12.68 0.12 18 20 0 -16.42 0.26 20 20 0 -23.04 -0.18 22 20 0 -11.23 0.03 24 20 0 -16.04 0.13 26 20 0 8.16 -1.24 28 20 0 13.08 0.13 2 22 0 119.24 -0.06 4 22 0 6.13 -0.16 6 22 0 -17.36 -0.54 8 22 0 9.42 -0.07 10 22 0 -62.34 -0.51 12 22 0 3.22 0.10 14 22 0 -16.16 0.14 16 22 0 -2.32 0.07 18 22 0 -8.25 0.06 20 22 0 -3.13 0.14 22 22 0 -28.79 -0.14 24 22 0 1.65 -0.44 26 22 0 0.61 0.41 28 22 0 0.87 -0.96 2 24 0 24.76 -0.06 4 24 0 47.58 -0.14 6 24 0 31.71 0.06 8 24 0 -46.66 -0.88 10 24 0 -12.58 0.01 12 24 0 -36.12 -0.03 14 24 0 -15.93 -0.07 16 24 0 -9.05 0.13 18 24 0 7.09 0.01 20 24 0 -20.68 -0.14 22 24 0 9.64 -0.07 24 24 0 -14.44 0.07 26 24 0 -4.61 -0.46 28 24 0 7.94 0.11 2 26 0 74.52 -0.10 4 26 0 55.83 0.18 6 26 0 4.64 -0.60 8 26 0 8.72 0.10 10 26 0 -31.78 -0.43 12 26 0 -33.79 -0.11 14 26 0 -27.37 0.15 16 26 0 -5.82 -0.16 18 26 0 -20.15 -0.04 20 26 0 23.03 0.01 22 26 0 -15.86 -0.27 24 26 0 -0.95 -0.18 26 26 0 2.99 0.09 2 28 0 38.41 -0.02 4 28 0 35.41 -0.36 6 28 0 41.39 0.36 8 28 0 6.82 -0.45 10 28 0 -21.97 -0.11 12 28 0 -27.76 -0.02 14 28 0 -25.37 -0.09 16 28 0 -37.62 0.05 18 28 0 15.91 -0.18 20 28 0 -18.41 -0.27 22 28 0 13.19 0.01 24 28 0 2.82 -0.23 26 28 0 -6.56 -0.10 2 30 0 20.84 -0.32 4 30 0 39.26 0.29 6 30 0 35.84 -0.30 8 30 0 7.17 0.15 10 30 0 4.48 -0.11 12 30 0 -22.04 -0.04 14 30 0 -43.78 0.05 16 30 0 -2.94 -0.16 18 30 0 -37.39 -0.13 20 30 0 15.50 -0.07 22 30 0 3.17 -0.32 24 30 0 -0.93 -0.01 26 30 0 3.99 -0.07 0 32 0 -1.86 -0.23 2 32 0 10.50 0.11 4 32 0 25.68 -0.39 6 32 0 12.85 0.20 8 32 0 36.57 -0.01 10 32 0 -1.30 0.12 12 32 0 -19.66 0.00 14 32 0 -4.58 -0.05 16 32 0 -52.13 0.04 18 32 0 2.74 -0.17 20 32 0 -11.48 -0.28 22 32 0 2.48 0.01 24 32 0 9.30 -0.13 2 34 0 3.29 -0.49 4 34 0 -8.20 0.09 6 34 0 35.96 -0.15 8 34 0 4.06 0.14 10 34 0 12.75 0.09 12 34 0 11.58 0.11 14 34 0 -40.59 0.08 16 34 0 -0.26 -0.11 18 34 0 -30.88 -0.11 20 34 0 -6.29 -0.06 22 34 0 5.84 -0.21 24 34 0 1.98 0.00 0 36 0 4.75 -0.48 2 36 0 -18.33 0.03 4 36 0 18.32 -0.32 6 36 0 -15.60 -0.02 8 36 0 21.56 -0.03 10 36 0 18.30 0.11 12 36 0 -15.07 0.17 14 36 0 14.72 0.01 16 36 0 -32.10 0.00 18 36 0 -12.01 0.00 20 36 0 -6.94 -0.19 22 36 0 -3.31 -0.06 2 38 0 19.34 -0.41 4 38 0 -30.30 -0.06 6 38 0 11.18 -0.15 8 38 0 1.44 -0.08 10 38 0 -3.96 0.07 12 38 0 26.68 0.03 14 38 0 -17.71 0.07 16 38 0 -1.57 0.07 18 38 0 -11.62 -0.11 20 38 0 -10.92 0.04 0 40 0 35.80 -0.25 2 40 0 -17.79 -0.04 4 40 0 13.90 -0.16 6 40 0 -16.59 -0.06 8 40 0 -10.94 -0.05 10 40 0 17.56 -0.14 12 40 0 -10.56 -0.01 14 40 0 12.80 0.11 16 40 0 -3.58 -0.10 18 40 0 -8.88 0.13 20 40 0 -5.54 -0.05 2 42 0 34.03 -0.09 4 42 0 -11.11 -0.03 6 42 0 -9.38 -0.02 8 42 0 1.49 -0.08 10 42 0 -18.86 -0.10 12 42 0 12.41 -0.03 14 42 0 1.37 -0.16 16 42 0 -0.44 0.12 18 42 0 -0.45 -0.05 0 44 0 40.53 0.09 2 44 0 2.83 0.01 4 44 0 10.30 -0.03 6 44 0 3.08 0.08 8 44 0 -21.79 -0.01 10 44 0 2.38 -0.01 12 44 0 -7.33 -0.25 14 44 0 1.09 0.03 16 44 0 5.44 -0.10 2 46 0 23.22 0.06 4 46 0 13.76 0.10 6 46 0 -7.47 -0.02 8 46 0 3.61 0.15 10 46 0 -14.84 -0.12 12 46 0 -4.72 0.04 14 46 0 1.58 -0.16 0 48 0 16.43 0.07 2 48 0 11.32 0.10 4 48 0 5.35 -0.03 6 48 0 12.52 0.14 8 48 0 -7.87 -0.05 10 48 0 -3.19 0.14 12 48 0 -5.28 -0.12 2 50 0 5.24 0.00 4 50 0 11.99 0.13 6 50 0 0.44 -0.04 8 50 0 4.28 0.11 3 3 1 -45.91 135.19 3 5 1 -77.06 97.98 5 13 1 38.79 48.61 7 15 1 21.85 23.42 9 19 1 38.53 10.73 7 21 1 29.12 -2.90 13 23 1 14.85 -10.63 5 37 1 19.80 6.56 2 10 2 -5.98 -15.63 4 18 2 -22.27 -47.41 8 20 2 3.40 -7.76 3 17 3 5.51 -59.01 1 21 3 45.41 62.97 0 0 4 -97.56 127.15 4 0 4 -26.19 47.63 6 6 4 -12.31 27.39 4 10 4 -20.15 11.02 0 16 4 -27.49 48.54 6 22 4 16.91 -9.24 12 24 4 12.13 -22.11 12 28 4 9.43 -17.49 8 30 4 -7.01 0.30 4 42 4 4.03 -9.94 0 48 4 -6.76 6.65 1 9 5 -11.92 -6.04 1 21 5 -59.63 -16.73 7 23 5 23.23 10.94 1 29 5 -6.41 -3.90 1 33 5 1.90 8.33 18 0 6 -7.00 15.19 26 16 6 4.91 2.25 6 32 6 23.55 4.25 7 1 7 5.28 -21.52 9 1 7 27.71 3.32 7 5 7 -9.75 -0.16 11 7 7 7.40 -22.71 11 9 7 6.71 1.22 5 13 7 -22.51 -9.34 1 15 7 19.26 6.44 3 19 7 -23.24 -15.16 7 27 7 -7.44 12.04 6 0 10 18.35 3.33 10 4 10 5.80 -6.48 4 22 10 -0.07 7.67 12 22 10 -0.12 -4.74 2 2 0 280.68 -0.09 32 2 0 0.03 0.09 0 4 0 269.08 -0.04 32 4 0 12.75 0.84 32 6 0 -0.11 0.07 0 20 0 146.79 -0.30 0 24 0 123.43 -0.25 0 28 0 48.96 -0.06 22 38 0 -1.91 -0.09 31 13 1 -2.80 1.52 21 39 1 2.85 -4.86 11 49 1 2.45 -4.43 30 16 2 -4.03 -5.46 28 24 2 0.54 2.06 20 40 2 2.01 5.52 14 46 2 1.34 1.23 8 50 2 0.79 0.57 31 3 3 5.29 9.67 31 5 3 4.60 -6.38 27 25 3 -0.46 -0.21 30 6 4 -4.96 5.90 30 8 4 1.86 -4.44 24 30 4 -0.64 2.92 22 34 4 -3.73 1.82 16 42 4 0.60 0.56 29 5 5 -7.44 1.88 29 7 5 6.01 -1.06 27 19 5 1.00 -2.87 25 25 5 2.66 -0.08 21 33 5 -1.06 -4.50 17 39 5 1.46 4.72 15 41 5 -0.86 1.26 5 47 5 -3.44 -3.10 28 2 6 4.65 1.04 22 28 6 -1.74 3.52 20 32 6 4.16 -1.20 25 13 7 -6.27 0.01 23 21 7 0.28 -5.94 15 35 7 9.12 1.27 13 37 7 4.36 4.79 11 39 7 2.25 4.83 7 41 7 3.48 -4.81 24 4 8 2.95 6.42 24 6 8 -0.35 -1.71 22 16 8 -0.51 7.21 20 22 8 -0.82 -1.56 18 26 8 3.26 1.15 14 32 8 -0.16 0.31 12 34 8 0.15 -3.75 10 36 8 1.21 -4.84 6 38 8 -2.97 -1.84 21 7 9 1.17 -5.02 21 9 9 2.72 4.96 19 17 9 -10.15 0.85 15 25 9 -5.75 2.67 7 33 9 4.69 6.95 1 35 9 0.40 -4.34 3 35 9 -3.38 -2.97 18 4 10 -1.01 -6.25 18 6 10 -4.10 2.62 16 14 10 4.33 -10.06 6 28 10 -0.91 3.36 0 30 10 6.80 -1.08 13 7 11 -0.79 1.61 11 13 11 1.09 -5.59 9 17 11 0.84 -1.03 7 19 11 -0.88 2.00 5 21 11 -0.70 -0.09 4 4 12 4.95 -2.14 4 6 12 8.09 4.56 0 8 12 -1.88 -5.84 2 8 12 3.54 3.08 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 150216) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.000 -0.150 116 46 ' ' 2 0.750 0.250 0.100 116 46 ' ' 3 1.000 0.500 -0.150 116 46 ' ' 4 0.250 0.750 0.100 116 46 ' ' 5 0.000 0.000 0.350 116 46 ' ' 6 0.500 0.500 0.350 116 46 ' ' 7 0.250 0.250 0.600 116 46 ' ' 8 0.750 0.750 0.600 116 46 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 2 2 0 1.942 0 4 0 2.036 0 20 0 10.231 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL sq F d d 2 R = 0.13 CELL 24.6270 40.0140 9.3291 90.00 90.00 90.00 SPGR Fdd2 # Solvent Accessible Volume = 923 # Electrons Found in S.A.V. = 363 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.562 0.453 0.349 ! 19.38 eA-3 C102 0.718 0.247 0.091 ! 17.06 eA-3 C103 0.571 0.500 0.381 ! 1.17 eA-3 C104 0.821 0.267 0.092 ! 1.04 eA-3 Q105 0.718 0.247 0.281 ! 1.02 eA-3 C106 0.750 0.245 0.187 ! 1.01 eA-3 Q107 0.821 0.298 0.210 ! 0.87 eA-3 Q108 0.821 0.798 0.710 ! 0.87 eA-3 Q109 0.570 0.454 0.477 ! 0.86 eA-3 Q110 0.930 0.547 0.961 ! 0.85 eA-3 Q111 0.430 0.547 0.461 ! 0.85 eA-3 C112 0.500 0.490 0.242 ! 0.84 eA-3 C113 0.900 0.030 0.346 ! 0.81 eA-3 C114 0.914 0.054 0.254 ! 0.77 eA-3 Q115 0.719 0.203 0.191 ! 0.75 eA-3 Q116 0.682 0.254-0.003 ! 0.74 eA-3 C117 0.821 0.318 0.028 ! 0.70 eA-3 C118 0.571 0.428 0.284 ! 0.70 eA-3 C119 0.796 0.313 0.188 ! 0.67 eA-3 C120 0.281 0.234 0.472 ! 0.65 eA-3 C121 0.946 0.041 0.220 ! 0.63 eA-3 C122 0.983 0.045 0.340 ! 0.61 eA-3 Q123 0.475 0.039 0.381 ! 0.59 eA-3 C124 0.913 0.069 0.345 ! 0.59 eA-3 Q125 0.344 0.328 0.464 ! 0.58 eA-3 Q126 0.062 0.267 0.415 ! 0.57 eA-3 C127 0.979 0.013 0.214 ! 0.57 eA-3 C128 0.716 0.204-0.001 ! 0.56 eA-3 Q129 0.954 0.005 0.116 ! 0.55 eA-3 Q130 0.938 0.026 0.152 ! 0.54 eA-3 Q131 0.703 0.453 0.374 ! 0.54 eA-3 Q132 0.235 0.218 0.449 ! 0.54 eA-3 Q133 0.866 0.297 0.248 ! 0.54 eA-3 Q134 1.000 0.496 0.094 ! 0.52 eA-3 Q135 0.751 0.426 0.358 ! 0.51 eA-3 Q136 0.704 0.291-0.001 ! 0.50 eA-3 Q137 0.782 0.323 0.087 ! 0.50 eA-3 ) ; _shelx_fab_checksum 7025 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' '-x, -y, z' 'x, y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' '-x, -y+1/2, z+1/2' 'x+1/2, y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' '-x+1/2, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' '-x+1/2, -y+1/2, 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 0.41090(3) 0.72363(2) 0.28763(9) 0.01681(17) Uani 1 1 d . . . . . C1 C 0.46201(13) 0.69651(8) 0.2326(3) 0.0183(6) Uani 1 1 d . . . . . H1 H 0.469874 0.691745 0.135009 0.022 Uiso 1 1 calc R U . . . C2 C 0.48888(12) 0.68319(8) 0.3424(3) 0.0157(6) Uani 1 1 d . . . . . C3 C 0.53360(12) 0.65842(8) 0.3305(3) 0.0150(6) Uani 1 1 d . . . . . C4 C 0.52125(14) 0.62494(8) 0.3059(4) 0.0212(6) Uani 1 1 d . . . . . H4 H 0.484457 0.617809 0.306644 0.025 Uiso 1 1 calc R U . . . C5 C 0.56227(15) 0.60190(9) 0.2804(4) 0.0244(7) Uani 1 1 d . . . . . H5 H 0.553669 0.579037 0.264995 0.029 Uiso 1 1 calc R U . . . C6 C 0.61602(14) 0.61249(9) 0.2776(4) 0.0255(7) Uani 1 1 d . . . . . H6 H 0.644191 0.596997 0.257091 0.031 Uiso 1 1 calc R U . . . C7 C 0.62844(15) 0.64556(10) 0.3046(5) 0.0297(8) Uani 1 1 d . . . . . H7 H 0.665320 0.652512 0.304949 0.036 Uiso 1 1 calc R U . . . C8 C 0.58774(13) 0.66879(9) 0.3312(4) 0.0240(7) Uani 1 1 d . . . . . H8 H 0.596655 0.691486 0.349692 0.029 Uiso 1 1 calc R U . . . N9 N 0.46986(10) 0.69463(6) 0.4772(3) 0.0135(5) Uani 1 1 d . . . . . C10 C 0.49156(12) 0.68412(8) 0.6146(3) 0.0143(5) Uani 1 1 d . . . . . C11 C 0.53708(13) 0.70005(8) 0.6670(4) 0.0209(6) Uani 1 1 d . . . . . H11 H 0.553803 0.717621 0.614611 0.025 Uiso 1 1 calc R U . . . C12 C 0.55802(15) 0.68970(9) 0.7990(4) 0.0259(7) Uani 1 1 d . . . . . H12 H 0.589059 0.700500 0.837855 0.031 Uiso 1 1 calc R U . . . C13 C 0.53383(14) 0.66389(9) 0.8731(4) 0.0241(7) Uani 1 1 d . . . . . H13 H 0.548432 0.656910 0.962452 0.029 Uiso 1 1 calc R U . . . C14 C 0.48831(13) 0.64804(9) 0.8181(4) 0.0226(7) Uani 1 1 d . . . . . H14 H 0.471911 0.630239 0.869675 0.027 Uiso 1 1 calc R U . . . C15 C 0.46665(12) 0.65815(8) 0.6876(4) 0.0186(6) Uani 1 1 d . . . . . H15 H 0.435413 0.647478 0.649211 0.022 Uiso 1 1 calc R U . . . C16 C 0.42885(12) 0.71666(8) 0.4637(3) 0.0147(6) Uani 1 1 d . . . . . N17 N 0.40347(11) 0.73193(7) 0.5717(3) 0.0165(6) Uani 1 1 d . . . . . H17 H 0.4108(14) 0.7287(9) 0.674(5) 0.020 Uiso 1 1 d . U . . . N18 N 0.36212(10) 0.75344(6) 0.5276(3) 0.0164(5) Uani 1 1 d . . . . . C19 C 0.33236(12) 0.76540(7) 0.6288(3) 0.0171(6) Uani 1 1 d . . . . . H19 H 0.340028 0.759791 0.725632 0.021 Uiso 1 1 calc R U . . . C20 C 0.28699(12) 0.78748(8) 0.5958(3) 0.0169(6) Uani 1 1 d . . . . . C21 C 0.25111(13) 0.79607(8) 0.7059(3) 0.0177(6) Uani 1 1 d . . . . . H21 H 0.257905 0.788334 0.800503 0.021 Uiso 1 1 calc R U . . . C22 C 0.20563(12) 0.81574(8) 0.6794(4) 0.0177(6) Uani 1 1 d . . . . . H22 H 0.181415 0.821251 0.755076 0.021 Uiso 1 1 calc R U . . . C23 C 0.19595(12) 0.82723(7) 0.5413(3) 0.0148(6) Uani 1 1 d . . . . . C24 C 0.23105(13) 0.81900(8) 0.4293(4) 0.0233(7) Uani 1 1 d . . . . . H24 H 0.224234 0.826848 0.334878 0.028 Uiso 1 1 calc R U . . . C25 C 0.27612(14) 0.79914(9) 0.4577(4) 0.0231(7) Uani 1 1 d . . . . . H25 H 0.299998 0.793394 0.381619 0.028 Uiso 1 1 calc R U . . . O26 O 0.15061(9) 0.84672(6) 0.5268(3) 0.0208(5) Uani 1 1 d . . . . . C27 C 0.14222(13) 0.86265(8) 0.3916(4) 0.0219(7) Uani 1 1 d . . . . . H27A H 0.174674 0.875472 0.365686 0.033 Uiso 1 1 calc R U . . . H27B H 0.110967 0.877727 0.398104 0.033 Uiso 1 1 calc R U . . . H27C H 0.135275 0.845659 0.318162 0.033 Uiso 1 1 calc R U . . . Br1 Br 0.40958(2) 0.73001(2) 0.92018(3) 0.02637(10) 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 0.0220(4) 0.0161(3) 0.0123(4) 0.0030(3) -0.0021(3) 0.0065(3) C1 0.0227(16) 0.0199(15) 0.0123(14) 0.0013(12) 0.0005(12) 0.0058(12) C2 0.0192(14) 0.0161(14) 0.0117(13) -0.0007(11) 0.0018(11) 0.0011(11) C3 0.0189(14) 0.0177(15) 0.0085(14) -0.0005(10) 0.0027(10) 0.0048(11) C4 0.0207(15) 0.0205(16) 0.0224(16) -0.0025(13) -0.0006(12) 0.0002(12) C5 0.0335(18) 0.0176(16) 0.0220(16) -0.0023(13) 0.0044(14) 0.0046(13) C6 0.0248(17) 0.0267(18) 0.0250(17) 0.0027(14) 0.0074(14) 0.0107(14) C7 0.0185(16) 0.0299(18) 0.041(2) 0.0043(15) 0.0110(14) 0.0038(13) C8 0.0235(16) 0.0200(17) 0.0285(19) 0.0024(13) 0.0038(14) 0.0001(13) N9 0.0153(12) 0.0134(12) 0.0117(11) 0.0002(9) -0.0008(9) 0.0030(9) C10 0.0176(13) 0.0165(14) 0.0089(12) -0.0011(11) 0.0001(11) 0.0047(11) C11 0.0282(16) 0.0156(14) 0.0189(14) 0.0013(13) -0.0015(14) -0.0033(11) C12 0.0309(18) 0.0245(18) 0.0223(16) -0.0043(14) -0.0135(14) 0.0044(14) C13 0.0330(18) 0.0262(18) 0.0129(15) 0.0017(13) -0.0031(13) 0.0136(14) C14 0.0203(16) 0.0255(17) 0.0221(16) 0.0119(13) 0.0078(12) 0.0099(13) C15 0.0140(14) 0.0216(16) 0.0202(16) 0.0045(12) 0.0018(12) 0.0028(11) C16 0.0182(15) 0.0127(14) 0.0132(13) 0.0006(11) -0.0006(11) 0.0019(11) N17 0.0195(14) 0.0182(15) 0.0118(15) 0.0019(9) -0.0011(10) 0.0073(10) N18 0.0182(12) 0.0142(12) 0.0168(12) 0.0024(10) 0.0005(10) 0.0048(10) C19 0.0184(15) 0.0147(15) 0.0183(16) -0.0001(11) -0.0022(11) 0.0008(11) C20 0.0201(14) 0.0132(14) 0.0174(14) 0.0004(11) 0.0042(12) 0.0020(11) C21 0.0220(15) 0.0168(15) 0.0141(14) -0.0003(11) 0.0003(11) 0.0018(11) C22 0.0196(14) 0.0176(14) 0.0160(14) -0.0013(12) 0.0028(13) 0.0013(11) C23 0.0144(14) 0.0120(13) 0.0179(15) 0.0018(11) 0.0025(11) -0.0001(10) C24 0.0285(16) 0.0249(16) 0.0165(15) 0.0095(13) 0.0018(14) 0.0098(13) C25 0.0246(17) 0.0256(17) 0.0191(15) 0.0063(12) 0.0082(12) 0.0109(13) O26 0.0163(11) 0.0220(12) 0.0241(12) 0.0064(9) 0.0040(9) 0.0065(8) C27 0.0171(14) 0.0208(16) 0.0279(19) 0.0066(13) -0.0046(12) 0.0031(12) Br1 0.04050(19) 0.02712(16) 0.01148(14) -0.00226(13) -0.00533(15) 0.01459(15) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 C16 S1 C1 89.71(15) . . ? C2 C1 S1 112.5(2) . . ? C2 C1 H1 123.8 . . ? S1 C1 H1 123.8 . . ? C1 C2 N9 112.9(3) . . ? C1 C2 C3 125.3(3) . . ? N9 C2 C3 121.8(3) . . ? C4 C3 C8 119.7(3) . . ? C4 C3 C2 119.5(3) . . ? C8 C3 C2 120.6(3) . . ? C5 C4 C3 120.5(3) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C4 C5 C6 119.6(3) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C7 C6 C5 120.0(3) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C8 120.9(3) . . ? C6 C7 H7 119.5 . . ? C8 C7 H7 119.5 . . ? C7 C8 C3 119.3(3) . . ? C7 C8 H8 120.4 . . ? C3 C8 H8 120.4 . . ? C16 N9 C2 112.1(2) . . ? C16 N9 C10 123.3(2) . . ? C2 N9 C10 124.6(2) . . ? C11 C10 C15 122.2(3) . . ? C11 C10 N9 118.6(3) . . ? C15 C10 N9 119.2(3) . . ? C10 C11 C12 118.3(3) . . ? C10 C11 H11 120.8 . . ? C12 C11 H11 120.8 . . ? C13 C12 C11 120.3(3) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C12 C13 C14 120.4(3) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C13 C14 C15 120.1(3) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C10 C15 C14 118.6(3) . . ? C10 C15 H15 120.7 . . ? C14 C15 H15 120.7 . . ? N17 C16 N9 125.5(3) . . ? N17 C16 S1 121.7(2) . . ? N9 C16 S1 112.8(2) . . ? C16 N17 N18 113.7(3) . . ? C16 N17 H17 126(2) . . ? N18 N17 H17 120(2) . . ? C19 N18 N17 115.4(3) . . ? N18 C19 C20 120.5(3) . . ? N18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C25 C20 C21 118.3(3) . . ? C25 C20 C19 123.0(3) . . ? C21 C20 C19 118.6(3) . . ? C22 C21 C20 121.2(3) . . ? C22 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? C23 C22 C21 119.4(3) . . ? C23 C22 H22 120.3 . . ? C21 C22 H22 120.3 . . ? O26 C23 C22 114.8(3) . . ? O26 C23 C24 124.5(3) . . ? C22 C23 C24 120.7(3) . . ? C25 C24 C23 119.1(3) . . ? C25 C24 H24 120.4 . . ? C23 C24 H24 120.4 . . ? C24 C25 C20 121.3(3) . . ? C24 C25 H25 119.3 . . ? C20 C25 H25 119.3 . . ? C23 O26 C27 117.3(2) . . ? O26 C27 H27A 109.5 . . ? O26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? 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 C16 1.724(3) . ? S1 C1 1.739(3) . ? C1 C2 1.331(4) . ? C1 H1 0.9500 . ? C2 N9 1.418(4) . ? C2 C3 1.486(4) . ? C3 C4 1.393(4) . ? C3 C8 1.397(5) . ? C4 C5 1.388(5) . ? C4 H4 0.9500 . ? C5 C6 1.390(5) . ? C5 H5 0.9500 . ? C6 C7 1.381(6) . ? C6 H6 0.9500 . ? C7 C8 1.389(5) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? N9 C16 1.346(4) . ? N9 C10 1.451(4) . ? C10 C11 1.379(4) . ? C10 C15 1.385(4) . ? C11 C12 1.398(5) . ? C11 H11 0.9500 . ? C12 C13 1.378(5) . ? C12 H12 0.9500 . ? C13 C14 1.386(5) . ? C13 H13 0.9500 . ? C14 C15 1.389(5) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 N17 1.334(4) . ? N17 N18 1.395(4) . ? N17 H17 0.98(4) . ? N18 C19 1.287(4) . ? C19 C20 1.457(4) . ? C19 H19 0.9500 . ? C20 C25 1.396(4) . ? C20 C21 1.398(4) . ? C21 C22 1.391(4) . ? C21 H21 0.9500 . ? C22 C23 1.389(4) . ? C22 H22 0.9500 . ? C23 O26 1.369(4) . ? C23 C24 1.396(4) . ? C24 C25 1.391(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? O26 C27 1.429(4) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16 S1 C1 C2 1.2(3) . . . . ? S1 C1 C2 N9 -0.8(4) . . . . ? S1 C1 C2 C3 178.1(3) . . . . ? C1 C2 C3 C4 -79.1(4) . . . . ? N9 C2 C3 C4 99.7(3) . . . . ? C1 C2 C3 C8 95.3(4) . . . . ? N9 C2 C3 C8 -85.9(4) . . . . ? C8 C3 C4 C5 -0.8(5) . . . . ? C2 C3 C4 C5 173.6(3) . . . . ? C3 C4 C5 C6 -0.8(5) . . . . ? C4 C5 C6 C7 2.1(6) . . . . ? C5 C6 C7 C8 -1.6(6) . . . . ? C6 C7 C8 C3 0.0(6) . . . . ? C4 C3 C8 C7 1.2(5) . . . . ? C2 C3 C8 C7 -173.2(3) . . . . ? C1 C2 N9 C16 -0.3(4) . . . . ? C3 C2 N9 C16 -179.3(3) . . . . ? C1 C2 N9 C10 179.7(3) . . . . ? C3 C2 N9 C10 0.7(5) . . . . ? C16 N9 C10 C11 -96.1(4) . . . . ? C2 N9 C10 C11 83.9(4) . . . . ? C16 N9 C10 C15 85.0(4) . . . . ? C2 N9 C10 C15 -95.0(4) . . . . ? C15 C10 C11 C12 -0.8(5) . . . . ? N9 C10 C11 C12 -179.6(3) . . . . ? C10 C11 C12 C13 0.8(5) . . . . ? C11 C12 C13 C14 -0.4(5) . . . . ? C12 C13 C14 C15 -0.1(5) . . . . ? C11 C10 C15 C14 0.3(5) . . . . ? N9 C10 C15 C14 179.1(3) . . . . ? C13 C14 C15 C10 0.2(5) . . . . ? C2 N9 C16 N17 -179.0(3) . . . . ? C10 N9 C16 N17 1.0(5) . . . . ? C2 N9 C16 S1 1.3(3) . . . . ? C10 N9 C16 S1 -178.7(2) . . . . ? C1 S1 C16 N17 178.8(3) . . . . ? C1 S1 C16 N9 -1.4(3) . . . . ? N9 C16 N17 N18 -179.6(3) . . . . ? S1 C16 N17 N18 0.1(4) . . . . ? C16 N17 N18 C19 171.7(3) . . . . ? N17 N18 C19 C20 -178.4(3) . . . . ? N18 C19 C20 C25 -5.7(5) . . . . ? N18 C19 C20 C21 171.0(3) . . . . ? C25 C20 C21 C22 0.0(5) . . . . ? C19 C20 C21 C22 -176.9(3) . . . . ? C20 C21 C22 C23 -0.5(5) . . . . ? C21 C22 C23 O26 -179.2(3) . . . . ? C21 C22 C23 C24 0.6(5) . . . . ? O26 C23 C24 C25 179.5(3) . . . . ? C22 C23 C24 C25 -0.2(5) . . . . ? C23 C24 C25 C20 -0.3(5) . . . . ? C21 C20 C25 C24 0.4(5) . . . . ? C19 C20 C25 C24 177.1(3) . . . . ? C22 C23 O26 C27 172.5(3) . . . . ? C24 C23 O26 C27 -7.3(4) . . . . ?