#------------------------------------------------------------------------------ #$Date: 2020-06-05 14:28:01 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252909 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157465.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_7157465 loop_ _publ_author_name 'Yang, Zhen' 'He, Jing' 'Wei, Yueting' 'Li, Weiwei' 'Liu, Ping' _publ_section_title ; KI/TBHP-promoted [3 + 2] cycloaddition of pyrrolo[1,2-a]quinoxalines and N-arylsulfonylhydrazones. ; _journal_issue 17 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 3360 _journal_page_last 3366 _journal_paper_doi 10.1039/d0ob00494d _journal_volume 18 _journal_year 2020 _chemical_formula_moiety 'C26 H22 N4 O2 S' _chemical_formula_sum 'C26 H22 N4 O2 S' _chemical_formula_weight 454.53 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-04-22 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-04-22 deposited with the CCDC. 2020-04-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.5618(5) _cell_length_b 20.0595(10) _cell_length_c 20.7439(10) _cell_measurement_reflns_used 9953 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.405 _cell_measurement_theta_min 2.256 _cell_volume 4811.0(4) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1080 _diffrn_reflns_av_unetI/netI 0.0623 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 49632 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.500 _diffrn_reflns_theta_min 2.211 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.082 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6770 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1031 before and 0.0748 after correction. The Ratio of minimum to maximum transmission is 0.9080. The \l/2 correction factor is Not present.' _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 0.628 _exptl_crystal_description block _exptl_crystal_F_000 952 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _platon_squeeze_details ; TITL ww_a.res in Pca2(1) CELL 11.5618 20.0595 20.7439 90.00 90.00 90.00 SPGR Pca21 # Solvent Accessible Volume = 2950 # Electrons Found in S.A.V. = 970 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.829 0.702 0.781 ! 15.95 eA-3 C102 0.360 0.197 0.609 ! 14.85 eA-3 C103 0.985 0.702 0.667 ! 14.16 eA-3 C104 0.517 0.196 0.715 ! 13.86 eA-3 C105 0.220 0.891 0.824 ! 12.65 eA-3 C106 0.563 0.667 0.177 ! 12.50 eA-3 C107 0.905 0.828 0.716 ! 12.26 eA-3 C108 0.189 0.852 0.305 ! 5.36 eA-3 C109 0.312 0.884 0.776 ! 5.33 eA-3 C110 0.547 0.733 0.482 ! 5.18 eA-3 C111 0.658 0.106 0.072 ! 5.14 eA-3 C112 0.312 0.954 0.913 ! 4.84 eA-3 C113 0.029 0.257 0.138 ! 4.79 eA-3 C114 0.204 0.861 0.026 ! 4.68 eA-3 C115 0.236 0.794 0.095 ! 4.57 eA-3 C116 0.311 0.857 0.622 ! 4.44 eA-3 C117 0.750 0.115 0.898 ! 4.42 eA-3 C118 0.860 0.831 0.906 ! 4.37 eA-3 C119 0.221 0.991 0.955 ! 4.24 eA-3 C120 0.406 0.955 0.585 ! 4.18 eA-3 C121 0.562 0.013 0.823 ! 4.11 eA-3 C122 0.142 0.969 0.973 ! 3.97 eA-3 C123 0.550 0.750 0.229 ! 3.94 eA-3 C124 0.250 0.821 0.508 ! 3.76 eA-3 C125 0.890 0.838 0.032 ! 3.75 eA-3 C126 0.579 0.940 0.016 ! 3.73 eA-3 C127 0.187 0.909 0.953 ! 3.69 eA-3 C128 0.079 0.203 0.459 ! 3.49 eA-3 C129 0.313 0.107 0.903 ! 3.29 eA-3 C130 0.859 0.835 0.227 ! 3.15 eA-3 C131 0.656 0.037 0.805 ! 3.13 eA-3 C132 0.216 0.988 0.752 ! 3.01 eA-3 C133 0.904 0.929 0.243 ! 2.93 eA-3 C134 0.874 0.886 0.023 ! 2.85 eA-3 C135 0.140 1.002 0.018 ! 2.84 eA-3 C136 0.220 0.010 0.260 ! 2.83 eA-3 C137 0.688 0.946 0.731 ! 2.71 eA-3 C138 0.483 0.040 0.539 ! 2.65 eA-3 C139 0.423 0.081 0.292 ! 2.64 eA-3 C140 0.328 0.096 0.017 ! 2.63 eA-3 C141 0.203 0.070 0.456 ! 2.58 eA-3 C142 0.845 0.940 0.946 ! 2.56 eA-3 C143 0.065 0.148 0.736 ! 2.53 eA-3 C144 0.235 0.079 0.224 ! 2.52 eA-3 C145 0.564 0.014 0.132 ! 2.50 eA-3 C146 0.486 0.962 0.641 ! 2.49 eA-3 C147 0.062 0.915 0.580 ! 2.37 eA-3 C148 0.923 0.720 0.647 ! 2.33 eA-3 C149 0.689 1.002 0.440 ! 2.17 eA-3 C150 0.578 0.993 0.038 ! 2.15 eA-3 C151 0.420 0.979 0.539 ! 2.13 eA-3 C152 0.481 0.024 0.645 ! 2.00 eA-3 C153 0.078 0.296 0.437 ! 2.00 eA-3 C154 0.472 0.078 0.571 ! 1.96 eA-3 C155 0.737 0.222 0.474 ! 1.93 eA-3 C156 0.237 0.801 0.968 ! 1.82 eA-3 C157 0.626 0.907 0.361 ! 1.79 eA-3 C158 0.407 0.985 0.082 ! 1.79 eA-3 C159 0.016 0.811 0.105 ! 1.77 eA-3 C160 0.405 0.154 0.595 ! 1.74 eA-3 C161 0.500 0.846 0.562 ! 1.73 eA-3 C162 0.248 0.893 0.649 ! 1.72 eA-3 C163 0.860 0.119 0.490 ! 1.71 eA-3 C164 0.579 0.800 0.754 ! 1.71 eA-3 C165 0.030 0.298 0.222 ! 1.67 eA-3 Q166 0.718 0.235 0.545 ! 1.66 eA-3 C167 1.001 0.828 0.906 ! 1.66 eA-3 Q168 0.140 0.259 0.060 ! 1.63 eA-3 Q169 0.905 0.700 0.018 ! 1.61 eA-3 C170 0.784 0.853 0.922 ! 1.61 eA-3 C171 0.548 0.025 0.631 ! 1.61 eA-3 C172 0.999 0.885 0.249 ! 1.59 eA-3 C173 0.640 0.078 0.602 ! 1.58 eA-3 C174 0.157 0.853 0.506 ! 1.57 eA-3 Q175 0.764 0.672 0.753 ! 1.57 eA-3 C176 0.563 0.821 0.578 ! 1.56 eA-3 C177 0.142 0.268 0.378 ! 1.56 eA-3 Q178 0.060 0.606 0.675 ! 1.55 eA-3 C179 0.015 0.705 0.722 ! 1.55 eA-3 C180 0.545 1.003 0.435 ! 1.55 eA-3 C181 0.519 0.715 0.528 ! 1.54 eA-3 C182 0.671 0.082 0.793 ! 1.53 eA-3 C183 0.467 0.923 0.861 ! 1.51 eA-3 Q184 0.721 0.748 0.014 ! 1.51 eA-3 C185 0.078 0.789 0.673 ! 1.50 eA-3 Q186 0.388 0.748 0.002 ! 1.47 eA-3 C187 0.406 0.989 0.984 ! 1.47 eA-3 C188 0.313 0.835 0.935 ! 1.47 eA-3 C189 0.533 0.250 0.689 ! 1.47 eA-3 Q190 0.345 0.332 0.822 ! 1.46 eA-3 C191 0.184 0.106 0.355 ! 1.45 eA-3 C192 0.577 0.944 0.417 ! 1.44 eA-3 C193 0.217 0.831 0.607 ! 1.42 eA-3 C194 0.049 0.826 0.801 ! 1.42 eA-3 Q195 0.483 0.595 0.158 ! 1.42 eA-3 C196 0.501 0.973 0.423 ! 1.42 eA-3 C197 0.628 0.116 0.467 ! 1.42 eA-3 C198 0.064 0.917 0.050 ! 1.41 eA-3 C199 0.592 0.928 0.966 ! 1.40 eA-3 ; _refine_diff_density_max 0.438 _refine_diff_density_min -0.871 _refine_diff_density_rms 0.091 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.6(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 301 _refine_ls_number_reflns 8922 _refine_ls_number_restraints 605 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.1026 _refine_ls_R_factor_gt 0.0924 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1489P)^2^+8.8842P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2486 _refine_ls_wR_factor_ref 0.2593 _reflns_Friedel_coverage 0.940 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 7886 _reflns_number_total 8922 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ww_a.res in Pca2(1) ww_sq.res created by SHELXL-2018/3 at 12:47:01 on 22-Apr-2019 REM Old TITL ww in Pbca REM SHELXT solution in Pca2(1) REM R1 0.271, Rweak 0.057, Alpha 0.054, Orientation as input REM Flack x = 0.407 ( 0.063 ) from Parsons' quotients REM Formula found by SHELXT: C34 N18 O6 S3 CELL 0.71073 11.5618 20.0595 20.7439 90 90 90 ZERR 4 0.0005 0.001 0.001 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,-Y,+Z SYMM 0.5-X,+Y,0.5+Z SFAC C H N O S UNIT 104 88 16 8 4 DELU SIMU RIGU L.S. 5 0 281 PLAN 20 SIZE 0.15 0.12 0.08 TEMP -173.15 list 4 ABIN fmap 2 53 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 51 REM REM REM WGHT 0.148900 8.884200 BASF 0.63854 FVAR 0.51428 S001 5 0.714472 0.387383 0.556451 11.00000 0.02124 0.02627 = 0.02440 0.00240 -0.00177 -0.00334 O1 4 0.615367 0.343178 0.549414 11.00000 0.02112 0.02634 = 0.02758 -0.00001 -0.00242 -0.01151 N9 3 0.833631 0.457980 0.476789 11.00000 0.02846 0.03455 = 0.04289 0.00030 -0.00121 -0.00200 O2 4 0.811680 0.362711 0.591963 11.00000 0.02860 0.03017 = 0.02470 0.00239 -0.00543 -0.00192 N3 3 0.664194 0.397924 0.312373 11.00000 0.02816 0.03356 = 0.02842 -0.00007 -0.00576 -0.00035 N2 3 0.673535 0.475703 0.415719 11.00000 0.01753 0.03022 = 0.02558 -0.00272 -0.00281 -0.00359 C24 1 0.540022 0.475553 0.255671 11.00000 0.02941 0.02811 = 0.02410 -0.00422 -0.00045 -0.00205 AFIX 43 H24 2 0.535998 0.448230 0.218332 11.00000 -1.20000 AFIX 0 C8 1 0.781462 0.499630 0.442049 11.00000 0.01109 0.03139 = 0.01108 0.00111 -0.00134 -0.00247 C5 1 0.820973 0.568025 0.429393 11.00000 0.01633 0.02250 = 0.02488 -0.00231 0.00032 0.00278 C27 1 0.610586 0.501500 0.362277 11.00000 0.01806 0.02872 = 0.01379 0.00151 -0.00075 -0.00474 C22 1 0.604142 0.455483 0.308411 11.00000 0.02302 0.02196 = 0.02418 -0.00281 0.00078 -0.00504 C15 1 0.749741 0.495013 0.630489 11.00000 0.02424 0.04580 = 0.03091 0.00022 -0.00397 0.00018 AFIX 43 H15 2 0.812973 0.470631 0.647792 11.00000 -1.20000 AFIX 0 C17 1 0.700115 0.366754 0.370101 11.00000 0.01807 0.02546 = 0.02371 0.00460 -0.00263 -0.00264 C16 1 0.680085 0.467917 0.586270 11.00000 0.02472 0.02907 = 0.02850 -0.00381 0.00428 0.00019 C7 1 0.880757 0.673917 0.473410 11.00000 0.02780 0.02935 = 0.03503 -0.00173 -0.00255 -0.00461 AFIX 43 H7 2 0.892123 0.701845 0.509849 11.00000 -1.20000 AFIX 0 C20 1 0.739066 0.298605 0.287040 11.00000 0.02684 0.02420 = 0.02509 -0.00409 -0.00031 -0.00695 AFIX 43 H20 2 0.765962 0.261483 0.262873 11.00000 -1.20000 AFIX 0 C13 1 0.601580 0.664929 0.651245 11.00000 0.04347 0.04658 = 0.02983 0.00024 0.00075 0.00410 AFIX 137 H13A 2 0.633924 0.698229 0.621750 11.00000 -1.50000 H13B 2 0.633732 0.671612 0.694477 11.00000 -1.50000 H13C 2 0.517276 0.669731 0.652819 11.00000 -1.50000 AFIX 0 C26 1 0.550457 0.560252 0.363061 11.00000 0.03179 0.03472 = 0.02780 -0.00418 -0.00253 0.00125 AFIX 43 H26 2 0.552341 0.588304 0.399945 11.00000 -1.20000 AFIX 0 C25 1 0.487196 0.578053 0.309546 11.00000 0.03450 0.02593 = 0.03227 0.00373 -0.00148 0.00186 AFIX 43 H25 2 0.448262 0.619758 0.309575 11.00000 -1.20000 AFIX 0 C23 1 0.478363 0.539207 0.257761 11.00000 0.02819 0.03225 = 0.02616 0.00173 -0.00047 0.00297 AFIX 43 H23 2 0.432137 0.552779 0.222247 11.00000 -1.20000 AFIX 0 C4 1 0.847194 0.590604 0.368790 11.00000 0.02384 0.03027 = 0.02993 -0.00447 0.00101 -0.00243 AFIX 43 H4 2 0.836377 0.562065 0.332743 11.00000 -1.20000 AFIX 0 C12 1 0.631271 0.597799 0.628296 11.00000 0.03435 0.03454 = 0.02942 -0.00118 -0.00287 -0.00019 C19 1 0.746937 0.306021 0.353149 11.00000 0.02425 0.02758 = 0.02997 -0.00106 -0.00272 -0.00092 AFIX 43 H19 2 0.779293 0.274455 0.382138 11.00000 -1.20000 AFIX 0 C11 1 0.558767 0.564694 0.582185 11.00000 0.02632 0.03504 = 0.03226 0.00365 -0.00592 0.00097 AFIX 43 H11 2 0.493856 0.587769 0.565140 11.00000 -1.20000 AFIX 0 C2 1 0.907817 0.698138 0.412657 11.00000 0.01517 0.02238 = 0.02568 0.00333 -0.00115 0.00030 C10 1 0.579689 0.502335 0.562427 11.00000 0.02345 0.03824 = 0.03491 0.00194 -0.00450 -0.00386 AFIX 43 H10 2 0.528774 0.481033 0.532969 11.00000 -1.20000 AFIX 0 C6 1 0.837539 0.610048 0.482551 11.00000 0.02324 0.02962 = 0.03414 0.00225 0.00632 -0.00009 AFIX 43 H6 2 0.819251 0.594878 0.524720 11.00000 -1.20000 AFIX 0 N1 3 0.760765 0.398100 0.481736 11.00000 0.01696 0.02767 = 0.02481 0.00182 0.00027 -0.00138 C18 1 0.669934 0.404827 0.430654 11.00000 0.01711 0.02563 = 0.02630 0.00259 -0.00137 0.00057 AFIX 13 H18 2 0.592181 0.391492 0.447375 11.00000 -1.20000 AFIX 0 C3 1 0.891395 0.657743 0.358965 11.00000 0.02404 0.03857 = 0.02767 0.00515 0.00002 -0.00420 AFIX 43 H3 2 0.908617 0.673597 0.316892 11.00000 -1.20000 AFIX 0 C14 1 0.726931 0.560458 0.650662 11.00000 0.02203 0.05439 = 0.03649 -0.00641 -0.00100 -0.00008 AFIX 43 H14 2 0.778101 0.580615 0.680729 11.00000 -1.20000 AFIX 0 C21 1 0.689679 0.349977 0.264191 11.00000 0.03436 0.03259 = 0.03373 -0.00188 -0.00224 -0.00345 AFIX 43 H21 2 0.671823 0.355647 0.219827 11.00000 -1.20000 AFIX 0 C1 1 0.952108 0.766173 0.408126 11.00000 0.03308 0.03846 = 0.04734 -0.00176 0.00355 -0.00666 AFIX 137 H1A 2 0.887503 0.797724 0.410229 11.00000 -1.50000 H1B 2 0.993163 0.771806 0.367155 11.00000 -1.50000 H1C 2 1.005372 0.774635 0.443953 11.00000 -1.50000 AFIX 0 HKLF 4 REM ww_a.res in Pca2(1) REM wR2 = 0.2593, GooF = S = 1.096, Restrained GooF = 1.064 for all data REM R1 = 0.0924 for 7886 Fo > 4sig(Fo) and 0.1026 for all 8922 data REM 301 parameters refined using 605 restraints END WGHT 0.1489 8.8915 REM Highest difference peak 0.438, deepest hole -0.871, 1-sigma level 0.091 Q1 1 0.7944 0.4654 0.3745 11.00000 0.05 0.44 Q2 1 0.4229 0.5996 0.5955 11.00000 0.05 0.39 Q3 1 0.7207 0.5192 0.4964 11.00000 0.05 0.37 Q4 1 0.6229 0.3852 0.1633 11.00000 0.05 0.37 Q5 1 0.4601 0.5813 0.6252 11.00000 0.05 0.37 Q6 1 0.9642 0.5636 0.3148 11.00000 0.05 0.36 Q7 1 1.0152 0.6361 0.3507 11.00000 0.05 0.36 Q8 1 0.5839 0.3592 0.4924 11.00000 0.05 0.36 Q9 1 0.3887 0.5787 0.5956 11.00000 0.05 0.35 Q10 1 0.8859 0.7480 0.3599 11.00000 0.05 0.35 Q11 1 0.9239 0.6169 0.3248 11.00000 0.05 0.35 Q12 1 0.5544 0.3593 0.4670 11.00000 0.05 0.34 Q13 1 0.4403 0.5409 0.6004 11.00000 0.05 0.34 Q14 1 1.0990 0.7170 0.4050 11.00000 0.05 0.34 Q15 1 0.7726 0.3361 0.6413 11.00000 0.05 0.34 Q16 1 0.3996 0.5446 0.5433 11.00000 0.05 0.34 Q17 1 0.5583 0.4567 0.3857 11.00000 0.05 0.33 Q18 1 0.8290 0.7026 0.7771 11.00000 0.05 0.33 Q19 1 0.6109 0.3013 0.4595 11.00000 0.05 0.32 Q20 1 0.8794 0.3961 0.4537 11.00000 0.05 0.32 REM The information below was added by Olex2. REM REM R1 = 0.0924 for 7886 Fo > 4sig(Fo) and 0.1026 for all 59694 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.44, deepest hole -0.87 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1026 REM R1_gt = 0.0924 REM wR_ref = 0.2593 REM GOOF = 1.096 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 59694 REM Reflections_gt = 7886 REM Parameters = n/a REM Hole = -0.87 REM Peak = 0.44 REM Flack = n/a ; _cod_data_source_file d0ob00494d2.cif _cod_data_source_block ww_sq _cod_depositor_comments 'Adding full bibliography for 7157465.cif.' _cod_database_code 7157465 _shelx_shelxl_version_number 2018/3 _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_max 0.993 _shelx_estimated_absorpt_t_min 0.988 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.4(2) 0.6(2) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 3. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 5. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6.a Ternary CH refined with riding coordinates: C18(H18) 6.b Aromatic/amide H refined with riding coordinates: C24(H24), C15(H15), C7(H7), C20(H20), C26(H26), C25(H25), C23(H23), C4(H4), C19(H19), C11(H11), C10(H10), C6(H6), C3(H3), C14(H14), C21(H21) 6.c Idealised Me refined as rotating group: C13(H13A,H13B,H13C), C1(H1A,H1B,H1C) ; _shelx_fab_file ; 2 0 0 -13.03 0.25 4 0 0 -10.68 0.38 6 0 0 -6.23 13.77 8 0 0 5.37 -0.98 10 0 0 1.33 0.15 12 0 0 -2.99 -11.39 14 0 0 15.16 0.37 15 1 0 -7.80 0.88 14 1 0 5.46 1.38 13 1 0 0.17 -1.35 12 1 0 -9.54 -8.86 11 1 0 12.82 0.00 10 1 0 9.79 -0.60 9 1 0 0.33 -1.77 8 1 0 6.78 0.01 7 1 0 0.14 2.83 6 1 0 -10.89 6.94 5 1 0 16.91 4.90 4 1 0 -19.76 2.01 2 1 0 -82.40 0.17 14 2 0 -2.17 0.29 13 2 0 4.24 -2.63 12 2 0 -4.66 -6.80 11 2 0 -2.35 1.81 10 2 0 8.86 -0.93 9 2 0 0.98 -0.49 8 2 0 -13.58 2.01 7 2 0 25.62 4.99 6 2 0 -7.69 -3.16 5 2 0 25.61 9.60 4 2 0 -10.47 -2.07 3 2 0 -75.90 -0.60 2 2 0 -61.78 1.75 1 2 0 111.22 -0.15 14 3 0 3.49 -0.49 13 3 0 -5.22 -0.77 12 3 0 11.10 -5.31 11 3 0 -13.89 0.54 10 3 0 -5.79 -2.02 9 3 0 4.85 1.42 8 3 0 -25.39 2.70 7 3 0 18.15 -14.54 6 3 0 13.42 -0.79 5 3 0 -13.48 -4.54 4 3 0 20.69 -0.57 3 3 0 5.54 1.09 2 3 0 67.95 -0.23 0 3 0 -64.86 0.46 1 3 0 78.69 0.70 14 4 0 5.78 0.26 13 4 0 -20.17 1.29 12 4 0 -2.38 -1.00 11 4 0 -9.27 0.26 10 4 0 -5.67 -0.73 9 4 0 -4.29 1.40 8 4 0 8.19 0.36 7 4 0 -26.85 -33.16 6 4 0 7.13 0.80 5 4 0 -44.72 -16.36 4 4 0 24.37 11.57 3 4 0 26.69 0.43 2 4 0 62.52 0.22 1 4 0 -27.00 0.93 0 4 0 -0.60 -3.58 14 5 0 9.86 0.17 13 5 0 -13.01 1.32 12 5 0 -14.92 -0.32 11 5 0 -8.93 1.02 10 5 0 -0.02 0.38 9 5 0 -5.86 3.31 8 5 0 22.91 -2.04 7 5 0 -13.77 -16.52 6 5 0 -30.84 -0.28 5 5 0 0.32 -6.03 4 5 0 -7.10 19.57 3 5 0 42.14 2.22 2 5 0 23.75 -0.54 1 5 0 -8.54 0.19 0 5 0 -23.58 -0.56 14 6 0 12.82 -0.09 13 6 0 2.23 0.78 12 6 0 4.15 -0.45 11 6 0 -1.58 0.28 10 6 0 8.84 -0.05 9 6 0 9.66 1.90 8 6 0 7.68 0.57 7 6 0 25.75 2.29 6 6 0 -18.02 1.67 5 6 0 34.96 2.93 4 6 0 -27.73 10.68 3 6 0 21.25 0.05 2 6 0 24.75 -2.35 1 6 0 1.54 -0.14 0 6 0 54.16 2.46 14 7 0 -0.30 -0.29 13 7 0 -4.09 -0.64 12 7 0 1.35 0.53 11 7 0 6.67 -0.64 10 7 0 11.30 -0.76 9 7 0 9.22 -1.70 8 7 0 -2.68 4.59 7 7 0 10.09 1.67 6 7 0 19.11 1.80 5 7 0 7.35 2.05 4 7 0 -7.43 -0.40 3 7 0 -5.74 -1.71 2 7 0 -10.59 -1.85 1 7 0 -44.59 2.04 0 7 0 29.53 -3.25 14 8 0 -7.15 -0.21 13 8 0 -14.62 -0.86 12 8 0 -18.48 0.27 11 8 0 -6.17 -0.91 10 8 0 -7.42 -1.86 9 8 0 -5.45 -1.70 8 8 0 -12.78 2.57 7 8 0 -2.29 -0.48 6 8 0 -0.17 0.06 5 8 0 -23.42 -1.06 4 8 0 14.09 -1.27 3 8 0 28.02 0.74 2 8 0 -52.51 -0.46 1 8 0 -6.81 4.14 0 8 0 -37.52 -11.16 14 9 0 2.00 0.15 13 9 0 -5.51 0.31 12 9 0 -3.72 -1.15 10 9 0 -12.64 -3.06 9 9 0 -9.46 0.68 8 9 0 -3.33 -1.92 7 9 0 5.77 1.75 6 9 0 -4.53 -0.46 5 9 0 -40.29 -3.53 4 9 0 20.11 0.35 3 9 0 40.28 -0.09 2 9 0 -50.37 3.22 1 9 0 73.80 2.48 0 9 0 13.98 -2.66 11 9 0 -8.07 0.43 13 10 0 1.59 -0.21 12 10 0 11.29 -1.47 11 10 0 2.79 1.90 10 10 0 -1.24 -1.63 9 10 0 -6.19 0.78 8 10 0 19.82 -2.29 7 10 0 -4.46 1.63 6 10 0 16.28 0.83 5 10 0 -12.66 -0.69 4 10 0 18.73 0.43 3 10 0 8.46 0.49 2 10 0 -19.11 2.19 1 10 0 83.27 0.06 0 10 0 77.32 4.80 13 11 0 -1.37 -0.48 12 11 0 2.37 -0.02 11 11 0 -2.47 2.65 10 11 0 0.99 -0.05 9 11 0 -5.74 1.70 8 11 0 11.69 -1.33 7 11 0 -3.97 -1.08 6 11 0 -22.57 2.73 5 11 0 39.28 -0.05 4 11 0 0.71 1.27 3 11 0 -7.45 1.11 2 11 0 8.93 -1.63 1 11 0 51.89 -0.68 0 11 0 33.65 -0.99 13 12 0 2.75 -0.27 12 12 0 1.53 -0.31 11 12 0 -4.00 1.68 10 12 0 3.05 -2.01 9 12 0 3.76 4.99 8 12 0 -10.81 -1.55 7 12 0 7.09 -0.02 6 12 0 -49.27 4.24 5 12 0 26.39 -1.71 4 12 0 -10.22 1.25 3 12 0 -21.90 0.26 2 12 0 23.47 -0.51 1 12 0 25.68 0.80 0 12 0 -19.72 -4.36 13 13 0 -0.08 -0.27 12 13 0 6.96 -0.12 11 13 0 -2.89 -0.29 10 13 0 5.26 -1.04 9 13 0 11.41 3.79 8 13 0 -9.23 -0.75 7 13 0 -1.67 -0.44 6 13 0 -4.96 4.51 5 13 0 -6.29 -0.65 4 13 0 -2.30 0.69 3 13 0 -22.67 -0.72 2 13 0 11.85 1.41 1 13 0 6.86 -0.64 0 13 0 -21.99 -1.97 12 14 0 -1.43 -0.04 11 14 0 -6.24 -0.18 10 14 0 -0.56 0.81 9 14 0 0.78 0.02 8 14 0 -3.34 -0.82 7 14 0 -12.34 -3.26 6 14 0 14.80 1.65 5 14 0 0.61 -0.91 4 14 0 4.79 0.49 3 14 0 2.75 -2.96 2 14 0 -12.28 -0.67 1 14 0 8.62 -4.79 0 14 0 -19.54 -1.02 12 15 0 -9.33 -0.72 11 15 0 4.69 -0.09 10 15 0 -3.95 0.50 9 15 0 -4.32 -0.60 8 15 0 -9.17 -0.47 7 15 0 -1.70 3.75 6 15 0 -8.02 0.28 5 15 0 4.68 -1.03 4 15 0 6.64 -0.99 3 15 0 17.42 -1.04 2 15 0 -8.58 -3.55 1 15 0 23.90 -1.55 0 15 0 -0.63 -2.24 11 16 0 12.68 0.15 10 16 0 4.33 0.77 9 16 0 -1.52 0.45 8 16 0 -5.68 0.58 7 16 0 12.83 12.91 6 16 0 -1.39 2.37 5 16 0 -5.95 -1.89 4 16 0 8.20 -1.94 3 16 0 11.68 -0.87 2 16 0 6.31 -1.82 1 16 0 21.10 3.53 0 16 0 15.87 -1.63 11 17 0 6.25 0.53 10 17 0 7.88 -0.30 9 17 0 -5.35 -0.30 8 17 0 -3.40 -0.19 7 17 0 12.25 9.19 6 17 0 5.20 1.05 5 17 0 -5.81 -3.28 4 17 0 3.43 0.01 3 17 0 8.64 -2.20 2 17 0 -1.77 1.42 1 17 0 2.07 2.03 0 17 0 -5.47 -0.25 10 18 0 -0.61 0.44 9 18 0 -5.70 -0.22 8 18 0 -7.64 0.86 7 18 0 11.55 1.09 6 18 0 -20.33 -1.54 5 18 0 -2.60 -1.17 4 18 0 -4.77 1.10 3 18 0 11.56 0.22 2 18 0 -6.00 0.12 1 18 0 -4.98 -1.82 0 18 0 -4.19 -0.57 10 19 0 -2.51 0.83 9 19 0 -2.17 1.09 8 19 0 5.82 0.04 7 19 0 11.15 -1.69 6 19 0 -13.59 -0.49 5 19 0 -6.24 1.99 4 19 0 2.51 -0.59 3 19 0 -4.58 0.18 2 19 0 1.99 -2.26 1 19 0 -3.72 -2.49 0 19 0 27.72 -0.26 9 20 0 -2.57 0.47 8 20 0 14.52 -3.09 7 20 0 -4.11 0.41 6 20 0 12.14 1.68 5 20 0 8.60 1.70 4 20 0 13.07 -0.81 3 20 0 -12.74 -0.16 2 20 0 -4.58 0.49 1 20 0 -3.21 -0.11 0 20 0 26.01 0.68 8 21 0 3.24 -1.52 7 21 0 -15.04 3.05 6 21 0 5.37 1.68 5 21 0 22.80 -5.26 4 21 0 6.10 0.20 3 21 0 -2.23 0.70 2 21 0 -9.80 3.48 1 21 0 -4.72 -0.93 0 21 0 4.32 -0.97 8 22 0 -3.10 0.38 7 22 0 -8.86 0.52 6 22 0 0.19 -3.39 5 22 0 8.52 -11.78 4 22 0 -5.10 1.34 3 22 0 -7.42 0.78 2 22 0 0.35 1.58 1 22 0 -10.85 -3.37 0 22 0 -8.06 -0.80 6 23 0 6.25 -7.39 5 23 0 0.61 -8.27 4 23 0 -6.92 4.83 3 23 0 -7.81 0.29 2 23 0 8.69 -0.25 1 23 0 -2.90 -3.67 0 23 0 -8.11 -0.55 7 23 0 -3.77 -1.30 4 24 0 -1.63 6.66 3 24 0 -1.02 -0.74 2 24 0 2.10 6.14 1 24 0 5.97 -2.73 5 24 0 1.77 -1.28 4 25 0 3.28 2.91 3 25 0 -3.18 -0.82 2 25 0 -5.89 12.24 1 25 0 -5.44 -0.03 0 25 0 2.95 0.26 0 26 0 -3.69 0.69 4 25 1 -2.31 0.08 3 25 1 0.26 -3.10 2 25 1 -3.08 4.36 1 25 1 -1.91 3.01 5 24 1 3.32 1.07 4 24 1 0.11 5.55 3 24 1 -3.19 1.63 2 24 1 -4.17 5.74 1 24 1 -2.41 0.14 7 23 1 2.77 -1.79 6 23 1 -0.27 -2.09 5 23 1 12.22 -3.76 4 23 1 2.12 3.09 3 23 1 0.07 3.81 2 23 1 2.41 -3.14 1 23 1 3.29 -6.28 8 22 1 6.10 -3.37 7 22 1 8.10 -1.72 6 22 1 -5.75 1.02 5 22 1 5.02 -7.13 4 22 1 -6.83 7.22 3 22 1 1.19 5.29 2 22 1 -1.32 -1.28 1 22 1 4.74 -3.16 8 21 1 0.31 0.77 7 21 1 2.77 8.20 6 21 1 -5.89 -0.50 5 21 1 -13.76 0.11 4 21 1 6.54 8.19 3 21 1 -1.39 3.15 2 21 1 -1.46 3.29 1 21 1 -1.57 0.09 9 20 1 -2.04 0.50 8 20 1 -11.56 3.87 7 20 1 12.34 3.90 6 20 1 -0.27 -6.72 5 20 1 -4.14 -3.39 4 20 1 18.98 0.66 3 20 1 4.02 -5.15 2 20 1 2.50 -0.99 1 20 1 -10.16 -2.91 10 19 1 1.31 -2.39 9 19 1 -3.68 0.85 8 19 1 -4.12 -0.04 7 19 1 25.80 -10.44 6 19 1 1.82 -3.90 5 19 1 3.90 -9.79 4 19 1 -3.16 1.78 3 19 1 12.43 -0.46 2 19 1 -0.91 -0.08 1 19 1 -6.13 -6.05 10 18 1 0.63 -4.05 9 18 1 -3.49 5.29 8 18 1 4.47 -4.19 7 18 1 5.76 -7.13 6 18 1 3.38 -0.73 5 18 1 -14.28 -2.03 4 18 1 -9.86 3.62 3 18 1 8.23 13.54 2 18 1 -1.95 1.54 1 18 1 -2.55 -4.07 11 17 1 2.40 -1.62 10 17 1 1.19 -0.57 9 17 1 0.90 1.21 8 17 1 -3.04 -2.25 7 17 1 -7.27 0.22 6 17 1 4.62 1.69 5 17 1 -7.49 -5.27 4 17 1 -1.54 4.41 3 17 1 -2.53 6.04 2 17 1 -5.45 -4.04 1 17 1 -12.73 9.41 11 16 1 12.14 -0.73 10 16 1 -0.39 1.39 9 16 1 1.24 -3.86 8 16 1 -2.12 -0.40 7 16 1 -0.58 3.88 6 16 1 -0.86 3.79 5 16 1 6.79 -14.12 4 16 1 -5.21 3.06 3 16 1 -2.96 -8.17 2 16 1 -5.06 -1.02 1 16 1 -1.37 14.49 12 15 1 14.71 -5.92 10 15 1 -3.06 -0.19 9 15 1 0.22 1.07 8 15 1 4.13 -3.60 7 15 1 -6.69 5.88 6 15 1 -4.65 -4.07 5 15 1 -8.08 -5.16 4 15 1 5.10 -6.30 3 15 1 4.08 0.87 2 15 1 8.33 10.38 1 15 1 16.45 -7.46 11 15 1 4.45 0.70 12 14 1 5.20 -1.69 11 14 1 -3.60 0.90 10 14 1 -3.03 1.16 9 14 1 3.41 2.50 8 14 1 -5.58 -1.52 7 14 1 5.21 -5.62 6 14 1 -3.77 -7.62 5 14 1 -8.48 4.67 4 14 1 26.70 -4.92 3 14 1 5.19 15.64 2 14 1 15.97 8.56 1 14 1 1.47 -14.58 11 13 1 3.42 1.62 10 13 1 0.66 -2.55 9 13 1 -2.79 -1.51 8 13 1 -8.28 0.82 7 13 1 29.42 -12.36 6 13 1 -12.23 1.27 5 13 1 13.78 1.80 4 13 1 13.97 11.84 3 13 1 1.12 6.22 2 13 1 12.92 1.69 1 13 1 -7.39 -13.09 12 13 1 -7.55 6.65 13 13 1 -0.05 2.20 13 12 1 2.59 1.34 12 12 1 -2.61 4.28 11 12 1 4.16 -0.68 10 12 1 0.59 -7.25 9 12 1 -10.33 -0.94 8 12 1 5.01 -3.76 7 12 1 9.90 5.01 6 12 1 -10.94 3.47 5 12 1 3.12 -2.32 4 12 1 -12.86 9.71 3 12 1 3.94 -5.24 2 12 1 11.72 -6.07 1 12 1 -7.06 -29.48 13 11 1 1.68 -0.56 12 11 1 -2.96 -2.36 11 11 1 -2.05 -2.57 10 11 1 -1.82 1.37 9 11 1 -3.93 -0.96 8 11 1 1.98 -4.90 7 11 1 -14.27 16.75 6 11 1 10.77 -7.80 5 11 1 -25.11 -3.20 4 11 1 10.31 -10.98 3 11 1 6.17 10.76 2 11 1 0.82 -13.10 1 11 1 -22.80 -8.01 13 10 1 -0.87 1.20 12 10 1 0.60 -8.81 11 10 1 6.24 0.92 10 10 1 4.53 6.57 8 10 1 -8.56 0.89 7 10 1 7.78 4.94 6 10 1 14.11 -10.12 5 10 1 -5.39 -5.95 4 10 1 28.53 -10.12 3 10 1 -0.85 14.52 2 10 1 -15.03 6.22 1 10 1 1.82 16.28 9 10 1 6.85 -5.51 14 9 1 1.94 -2.68 13 9 1 3.23 0.12 12 9 1 6.92 -11.26 11 9 1 12.69 6.51 10 9 1 3.59 -0.06 9 9 1 7.20 -2.82 8 9 1 -3.59 5.68 7 9 1 17.73 -4.54 6 9 1 3.40 2.65 5 9 1 18.07 -1.99 4 9 1 3.45 -6.80 3 9 1 -6.42 -1.24 2 9 1 11.92 27.85 1 9 1 41.41 -13.77 14 8 1 -2.61 -3.71 13 8 1 -1.48 -5.31 12 8 1 -5.02 -3.53 11 8 1 -2.75 9.09 9 8 1 0.06 0.32 8 8 1 -7.75 0.73 7 8 1 -4.41 -3.25 6 8 1 -3.64 11.16 5 8 1 3.98 11.04 4 8 1 2.96 -22.93 3 8 1 -6.02 -6.20 2 8 1 37.30 20.26 1 8 1 1.60 -31.77 10 8 1 -4.62 -1.78 14 7 1 -9.72 -2.36 13 7 1 -7.46 -6.30 12 7 1 -9.39 2.02 11 7 1 -4.92 4.59 10 7 1 4.46 -0.30 9 7 1 -1.69 -5.01 8 7 1 -12.36 -6.36 7 7 1 -6.55 3.39 6 7 1 -15.17 10.53 5 7 1 2.65 19.87 4 7 1 8.32 -18.34 3 7 1 -7.47 -21.01 2 7 1 -4.29 6.53 1 7 1 -39.24 -1.98 14 6 1 -2.96 -3.44 13 6 1 2.12 -3.21 12 6 1 1.23 -4.69 11 6 1 11.36 -4.22 10 6 1 9.40 -2.51 9 6 1 -3.01 -1.12 8 6 1 14.60 -2.20 7 6 1 -6.42 10.52 6 6 1 -0.56 -4.95 5 6 1 -0.07 20.36 4 6 1 -4.73 1.85 3 6 1 -7.64 -33.01 2 6 1 -17.01 2.08 1 6 1 10.58 29.06 14 5 1 5.16 -3.17 13 5 1 -0.23 -0.11 12 5 1 5.46 -7.58 11 5 1 8.58 -4.05 10 5 1 -2.98 1.80 9 5 1 4.50 7.39 8 5 1 22.58 7.03 7 5 1 -11.85 -1.53 6 5 1 23.20 -27.67 5 5 1 -22.86 7.03 4 5 1 -3.03 1.07 3 5 1 5.85 -6.19 2 5 1 20.38 -1.89 1 5 1 20.56 22.49 14 4 1 -2.92 1.00 13 4 1 -9.62 3.06 12 4 1 4.28 -2.06 11 4 1 0.73 7.36 10 4 1 -3.59 3.89 9 4 1 14.48 0.74 8 4 1 -12.11 6.92 7 4 1 9.23 -16.16 6 4 1 -1.41 -20.93 5 4 1 -20.74 -14.12 4 4 1 -4.89 9.45 3 4 1 17.02 33.46 2 4 1 -7.47 0.28 1 4 1 -14.37 11.57 14 3 1 -5.02 2.44 13 3 1 -0.38 -2.50 12 3 1 -0.33 0.07 11 3 1 7.62 7.71 10 3 1 -1.86 -3.66 9 3 1 -6.20 -8.77 8 3 1 -18.41 0.30 7 3 1 17.70 -3.20 6 3 1 -23.79 0.55 5 3 1 4.41 -21.15 4 3 1 -7.02 30.54 3 3 1 16.38 46.10 2 3 1 -18.09 18.00 1 3 1 67.19 4.83 14 2 1 4.44 3.72 13 2 1 1.62 -11.81 12 2 1 -4.21 1.28 11 2 1 5.94 -1.42 10 2 1 -11.89 -1.25 9 2 1 -17.97 -3.33 8 2 1 4.61 -2.51 7 2 1 -3.65 12.52 6 2 1 -1.46 -0.10 5 2 1 10.43 -14.76 4 2 1 10.66 16.75 3 2 1 8.39 39.63 2 2 1 53.63 29.30 1 2 1 39.71 -35.25 14 1 1 4.26 6.77 13 1 1 -8.47 -8.79 12 1 1 0.01 -1.10 11 1 1 -5.38 -0.97 10 1 1 -0.83 4.72 9 1 1 0.92 4.21 8 1 1 3.47 -0.86 7 1 1 -11.01 9.05 6 1 1 3.35 7.85 5 1 1 -1.29 -6.93 4 1 1 16.89 -1.20 3 1 1 -4.53 27.41 2 1 1 22.64 24.72 1 1 1 -120.88 -55.79 14 0 1 0.02 7.83 12 0 1 4.05 -5.21 10 0 1 16.41 4.43 8 0 1 -6.05 2.70 6 0 1 -9.11 22.80 4 0 1 13.57 -0.58 2 0 1 -49.84 22.32 4 25 2 -3.99 -0.44 3 25 2 8.45 -5.01 2 25 2 3.38 1.49 1 25 2 8.63 -2.29 0 25 2 -1.99 5.18 4 24 2 -3.92 2.87 3 24 2 -2.22 1.07 2 24 2 0.02 1.38 1 24 2 11.06 5.45 0 24 2 -7.15 1.47 5 24 2 -7.08 0.86 6 23 2 -3.09 0.81 5 23 2 0.15 -4.45 4 23 2 4.65 10.10 3 23 2 -12.64 -0.98 2 23 2 -1.55 -0.47 1 23 2 6.09 6.19 0 23 2 -4.96 -3.17 7 22 2 6.11 4.00 6 22 2 8.22 -1.75 5 22 2 3.86 -7.03 4 22 2 14.71 6.98 3 22 2 -8.75 -7.87 2 22 2 -1.99 -3.29 0 22 2 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0.34 -2.98 3 8 23 -3.14 -6.49 2 8 23 3.50 1.68 1 8 23 1.39 2.92 6 7 23 1.61 1.00 5 7 23 1.74 0.17 4 7 23 8.60 7.55 3 7 23 4.03 0.26 2 7 23 0.99 9.62 1 7 23 11.13 6.53 7 6 23 1.49 0.47 6 6 23 5.34 1.63 5 6 23 5.42 6.10 4 6 23 8.26 3.47 3 6 23 -1.65 -10.69 2 6 23 1.09 8.13 1 6 23 7.36 -3.83 7 5 23 2.32 3.46 6 5 23 0.27 0.05 5 5 23 2.67 6.53 4 5 23 -2.74 -7.61 3 5 23 -5.67 -7.14 2 5 23 -1.81 -3.66 1 5 23 -3.77 -2.20 7 4 23 -0.63 4.57 5 4 23 0.91 1.09 4 4 23 2.30 3.71 3 4 23 -3.92 1.04 2 4 23 -1.50 -9.70 1 4 23 -3.28 2.99 6 4 23 -2.13 1.55 7 3 23 -1.06 2.37 5 3 23 6.28 -3.38 4 3 23 12.09 9.33 3 3 23 2.66 -7.55 2 3 23 2.56 -3.29 1 3 23 -1.35 -4.72 6 3 23 -1.43 3.54 7 2 23 -2.49 2.31 5 2 23 6.54 -0.12 4 2 23 5.94 -3.88 3 2 23 9.65 0.93 2 2 23 0.45 4.21 1 2 23 -3.72 -4.38 6 2 23 -3.54 3.09 7 1 23 -4.59 3.06 5 1 23 1.09 3.52 4 1 23 0.57 -6.34 3 1 23 9.06 16.66 2 1 23 -5.10 0.69 1 1 23 -0.49 2.62 6 1 23 -2.62 1.67 6 0 23 -0.34 1.31 4 0 23 2.00 -0.63 2 0 23 -7.18 -4.66 2 11 24 3.54 -1.14 1 11 24 6.26 -1.10 0 11 24 -7.57 -6.19 3 10 24 -6.86 -2.95 2 10 24 8.39 2.29 1 10 24 3.65 -2.47 0 10 24 1.67 0.12 4 9 24 3.48 -1.77 3 9 24 1.41 -2.53 2 9 24 -3.92 -3.13 1 9 24 5.37 -2.20 0 9 24 5.67 0.36 5 8 24 1.18 -2.88 4 8 24 -4.19 -0.47 3 8 24 5.31 -5.36 2 8 24 -14.62 -9.70 1 8 24 1.35 4.66 0 8 24 -0.40 -7.43 5 7 24 -0.12 -2.15 4 7 24 -0.88 9.14 3 7 24 3.84 -7.84 2 7 24 -3.96 -2.28 1 7 24 -7.28 7.28 0 7 24 4.67 -9.61 5 6 24 5.95 3.09 4 6 24 2.48 9.46 3 6 24 8.15 -4.91 2 6 24 8.69 -1.63 1 6 24 -5.20 2.23 0 6 24 9.33 2.42 6 5 24 -3.85 2.66 5 5 24 5.53 -1.62 4 5 24 1.75 0.85 3 5 24 7.79 -2.00 2 5 24 9.23 -10.72 1 5 24 0.12 0.44 0 5 24 -4.50 19.15 6 4 24 -5.13 6.16 5 4 24 0.28 -5.97 4 4 24 2.70 3.88 3 4 24 1.42 0.57 2 4 24 4.82 -9.09 1 4 24 2.47 -3.24 0 4 24 -11.82 15.27 6 3 24 -4.25 5.89 5 3 24 1.54 -0.20 3 3 24 -2.19 2.07 2 3 24 -2.35 -6.06 1 3 24 8.88 -12.66 0 3 24 -2.68 -2.30 4 3 24 0.50 4.69 6 2 24 -0.23 4.34 5 2 24 -0.51 1.62 3 2 24 -3.97 0.88 2 2 24 -9.04 -3.43 1 2 24 14.91 -11.18 0 2 24 3.44 -3.14 4 2 24 -2.77 -3.83 6 1 24 -0.21 3.07 5 1 24 -5.08 -2.07 3 1 24 -3.80 0.49 2 1 24 -6.18 3.10 1 1 24 11.42 -1.15 0 1 24 11.08 -6.38 4 1 24 -0.67 -2.01 6 0 24 -2.63 2.02 2 0 24 -1.69 6.26 0 0 24 17.61 -14.78 4 0 24 2.04 3.95 2 9 25 3.36 0.01 1 9 25 8.14 2.80 3 8 25 -0.68 0.64 2 8 25 6.24 0.25 1 8 25 -0.47 -0.23 3 7 25 -4.92 2.56 2 7 25 -2.45 1.20 1 7 25 -8.65 -6.39 4 6 25 0.38 2.82 3 6 25 -4.19 7.92 2 6 25 -5.40 -5.88 1 6 25 -0.10 -10.65 4 5 25 4.75 3.02 3 5 25 -1.02 1.22 2 5 25 2.37 -13.29 1 5 25 3.74 -3.12 5 4 25 -2.15 -2.40 4 4 25 2.29 0.83 3 4 25 5.82 -6.35 2 4 25 0.78 -2.08 1 4 25 0.63 8.36 5 3 25 2.12 0.82 4 3 25 -0.23 0.10 3 3 25 11.57 0.28 2 3 25 -2.25 10.49 1 3 25 5.33 -0.94 5 2 25 1.68 -0.48 4 2 25 1.57 -1.79 3 2 25 4.15 2.46 2 2 25 2.30 5.82 1 2 25 -3.28 -9.84 5 1 25 -0.34 -2.44 4 1 25 1.61 -5.02 3 1 25 -4.84 -2.43 2 1 25 2.73 5.28 1 1 25 -16.34 0.43 4 0 25 0.21 -6.25 2 0 25 0.52 10.24 1 6 26 0.87 2.33 0 6 26 -6.94 -0.24 2 5 26 -4.12 -3.87 1 5 26 5.32 -1.39 0 5 26 3.06 -5.70 3 4 26 5.68 -4.66 2 4 26 -9.48 -4.58 1 4 26 8.33 -6.72 0 4 26 -0.23 1.11 3 3 26 2.94 -0.94 2 3 26 -4.76 2.00 1 3 26 -2.74 -3.53 0 3 26 0.70 10.64 3 2 26 5.70 4.34 2 2 26 6.03 4.94 1 2 26 -9.69 1.40 0 2 26 8.21 -0.86 3 1 26 9.77 2.10 2 1 26 2.60 1.13 1 1 26 -3.93 0.84 0 1 26 -12.30 -12.51 2 0 26 -3.77 -1.89 0 0 26 -32.21 -12.84 0 1 0 506.76 -4.29 1 1 0 5.95 0.18 3 1 0 -127.20 -2.15 0 2 0 -143.45 3.33 15 2 0 -2.75 0.34 15 3 0 1.41 -0.07 9 21 0 -1.90 -0.05 0 24 0 2.62 -2.15 6 24 0 3.24 -3.98 1 26 0 -8.07 0.97 15 1 1 2.35 -1.01 15 2 1 2.60 -1.84 15 3 1 -0.67 -1.40 9 21 1 -0.34 0.84 6 24 1 1.03 -1.25 1 26 1 0.92 1.69 0 0 2 17.30 47.44 15 1 2 -0.50 -1.12 15 2 2 -0.35 -0.64 13 13 2 -3.66 -0.77 8 22 2 -1.79 -5.19 7 23 2 -1.33 1.14 0 26 2 -0.79 3.60 1 26 2 0.97 -4.22 15 1 3 -6.43 -4.05 14 9 3 0.97 3.80 13 13 3 -1.64 0.76 8 22 3 -0.51 -3.40 7 23 3 0.67 5.22 4 25 3 3.31 0.84 1 26 3 -0.34 2.45 14 9 4 4.57 1.38 12 15 5 -0.35 -0.25 10 19 5 -4.55 -3.00 13 12 6 -2.15 2.01 11 17 6 0.50 1.30 5 24 6 3.60 0.83 3 25 6 5.01 -5.35 14 7 7 0.52 2.35 8 21 7 -0.54 -1.70 6 23 7 -0.10 0.56 2 25 7 1.76 1.25 14 6 8 3.12 1.80 11 16 8 -1.34 -1.87 10 18 8 2.92 -5.93 4 24 8 -2.70 -2.60 0 25 8 -2.52 -5.28 14 4 9 -1.32 0.13 13 10 9 1.77 -1.90 9 19 9 -1.80 1.52 5 23 9 -6.85 -1.32 14 0 10 0.38 0.81 14 1 10 2.40 -1.14 14 2 10 2.75 -2.55 13 9 10 -3.76 -5.25 11 15 10 -0.03 -0.57 10 17 10 0.93 -1.14 8 20 10 2.14 -1.46 7 21 10 -1.39 -1.16 6 22 10 2.97 6.53 2 24 10 -2.65 3.00 13 8 11 -0.80 3.05 9 18 11 2.63 2.59 13 6 12 -1.69 7.48 7 20 12 0.77 1.43 6 21 12 -2.86 -0.40 13 4 13 -1.12 1.06 10 15 13 -3.14 1.74 12 8 14 0.56 1.45 10 14 14 -4.18 -0.55 9 16 14 2.31 2.51 2 22 14 -2.89 -0.28 12 6 15 2.32 -3.85 10 13 15 -0.41 -1.25 9 15 15 2.35 -2.35 7 18 15 -1.72 0.48 6 19 15 -0.68 -2.59 5 20 15 2.97 2.85 12 3 16 -1.22 -2.73 11 9 16 1.93 -0.52 10 12 16 -3.85 0.19 9 14 16 -1.53 0.97 0 21 16 -5.86 9.76 1 21 16 4.28 -0.10 11 7 17 1.72 -0.23 9 13 17 0.29 -4.38 4 19 17 1.23 -1.79 2 20 17 1.01 3.50 11 4 18 -0.58 2.20 10 9 18 -2.83 1.28 9 10 19 7.52 -1.60 7 14 19 0.00 -4.60 10 2 20 -0.76 -1.79 10 3 20 0.12 -0.99 9 8 20 2.29 -1.04 9 5 21 0.50 -3.21 8 9 21 3.39 0.83 7 11 21 0.58 0.41 5 14 21 0.61 1.20 4 15 21 -0.94 1.23 2 16 21 -5.27 -1.46 8 6 22 0.52 -0.91 7 9 22 4.29 -1.33 6 11 22 -1.91 -1.14 1 15 22 -2.14 -1.38 8 0 23 -2.22 -2.71 6 9 23 -3.55 -0.23 4 12 23 -1.77 -3.08 7 1 24 0.53 0.03 6 6 24 -1.98 -0.19 4 10 24 7.83 -0.36 3 11 24 -4.02 -1.43 0 12 24 -4.65 -5.84 1 12 24 4.26 -1.69 5 5 25 -3.94 -2.30 4 7 25 -0.66 1.21 1 10 25 3.39 0.98 4 0 26 -3.28 -0.13 4 1 26 -0.28 1.84 4 2 26 1.95 0.76 3 5 26 2.37 -0.57 2 6 26 -1.46 0.54 0 7 26 -6.57 1.64 1 7 26 2.28 0.43 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 21116) # 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 ; _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, 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_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 S001 S 0.71447(14) 0.38738(8) 0.55645(8) 0.0240(4) Uani 1 1 d . U . . . O1 O 0.6154(4) 0.3432(2) 0.5494(2) 0.0250(10) Uani 1 1 d . U . . . N9 N 0.8336(6) 0.4580(3) 0.4768(3) 0.0353(14) Uani 1 1 d . U . . . O2 O 0.8117(4) 0.3627(2) 0.5920(2) 0.0278(10) Uani 1 1 d . U . . . N3 N 0.6642(6) 0.3979(3) 0.3124(3) 0.0300(13) Uani 1 1 d . U . . . N2 N 0.6735(5) 0.4757(3) 0.4157(3) 0.0244(11) Uani 1 1 d . U . . . C24 C 0.5400(6) 0.4756(4) 0.2557(3) 0.0272(14) Uani 1 1 d . U . . . H24 H 0.535998 0.448230 0.218332 0.033 Uiso 1 1 calc R . . . . C8 C 0.7815(5) 0.4996(3) 0.4420(3) 0.0179(12) Uani 1 1 d . U . . . C5 C 0.8210(5) 0.5680(3) 0.4294(3) 0.0212(12) Uani 1 1 d . U . . . C27 C 0.6106(5) 0.5015(3) 0.3623(3) 0.0202(12) Uani 1 1 d . U . . . C22 C 0.6041(6) 0.4555(3) 0.3084(3) 0.0231(13) Uani 1 1 d . U . . . C15 C 0.7497(7) 0.4950(4) 0.6305(4) 0.0337(16) Uani 1 1 d . U . . . H15 H 0.812973 0.470631 0.647792 0.040 Uiso 1 1 calc R . . . . C17 C 0.7001(5) 0.3668(3) 0.3701(3) 0.0224(12) Uani 1 1 d . U . . . C16 C 0.6801(6) 0.4679(4) 0.5863(3) 0.0274(14) Uani 1 1 d . U . . . C7 C 0.8808(6) 0.6739(4) 0.4734(4) 0.0307(15) Uani 1 1 d . U . . . H7 H 0.892123 0.701845 0.509849 0.037 Uiso 1 1 calc R . . . . C20 C 0.7391(6) 0.2986(3) 0.2870(3) 0.0254(14) Uani 1 1 d . U . . . H20 H 0.765962 0.261483 0.262873 0.030 Uiso 1 1 calc R . . . . C13 C 0.6016(8) 0.6649(4) 0.6512(4) 0.0400(18) Uani 1 1 d . U . . . H13A H 0.633924 0.698229 0.621750 0.060 Uiso 1 1 calc GR . . . . H13B H 0.633732 0.671612 0.694477 0.060 Uiso 1 1 calc GR . . . . H13C H 0.517276 0.669731 0.652819 0.060 Uiso 1 1 calc GR . . . . C26 C 0.5505(6) 0.5603(4) 0.3631(4) 0.0314(15) Uani 1 1 d . U . . . H26 H 0.552341 0.588304 0.399945 0.038 Uiso 1 1 calc R . . . . C25 C 0.4872(7) 0.5781(4) 0.3095(4) 0.0309(15) Uani 1 1 d . U . . . H25 H 0.448262 0.619758 0.309575 0.037 Uiso 1 1 calc R . . . . C23 C 0.4784(6) 0.5392(4) 0.2578(3) 0.0289(15) Uani 1 1 d . U . . . H23 H 0.432137 0.552779 0.222247 0.035 Uiso 1 1 calc R . . . . C4 C 0.8472(6) 0.5906(4) 0.3688(4) 0.0280(14) Uani 1 1 d . U . . . H4 H 0.836377 0.562065 0.332743 0.034 Uiso 1 1 calc R . . . . C12 C 0.6313(7) 0.5978(4) 0.6283(4) 0.0328(15) Uani 1 1 d . U . . . C19 C 0.7469(6) 0.3060(3) 0.3531(3) 0.0273(14) Uani 1 1 d . U . . . H19 H 0.779293 0.274455 0.382138 0.033 Uiso 1 1 calc R . . . . C11 C 0.5588(6) 0.5647(4) 0.5822(4) 0.0312(15) Uani 1 1 d . U . . . H11 H 0.493856 0.587769 0.565140 0.037 Uiso 1 1 calc R . . . . C2 C 0.9078(5) 0.6981(3) 0.4127(3) 0.0211(12) Uani 1 1 d . U . . . C10 C 0.5797(6) 0.5023(4) 0.5624(4) 0.0322(15) Uani 1 1 d . U . . . H10 H 0.528774 0.481033 0.532969 0.039 Uiso 1 1 calc R . . . . C6 C 0.8375(6) 0.6100(4) 0.4826(4) 0.0290(15) Uani 1 1 d . U . . . H6 H 0.819251 0.594878 0.524720 0.035 Uiso 1 1 calc R . . . . N1 N 0.7608(5) 0.3981(3) 0.4817(3) 0.0231(11) Uani 1 1 d . U . . . C18 C 0.6699(6) 0.4048(3) 0.4307(3) 0.0230(13) Uani 1 1 d . U . . . H18 H 0.592181 0.391492 0.447375 0.028 Uiso 1 1 calc R . . . . C3 C 0.8914(6) 0.6577(4) 0.3590(4) 0.0301(15) Uani 1 1 d . U . . . H3 H 0.908617 0.673597 0.316892 0.036 Uiso 1 1 calc R . . . . C14 C 0.7269(7) 0.5605(4) 0.6507(4) 0.0376(17) Uani 1 1 d . U . . . H14 H 0.778101 0.580615 0.680729 0.045 Uiso 1 1 calc R . . . . C21 C 0.6897(7) 0.3500(4) 0.2642(4) 0.0336(15) Uani 1 1 d . U . . . H21 H 0.671823 0.355647 0.219827 0.040 Uiso 1 1 calc R . . . . C1 C 0.9521(7) 0.7662(4) 0.4081(4) 0.0396(18) Uani 1 1 d . U . . . H1A H 0.887503 0.797724 0.410229 0.059 Uiso 1 1 calc GR . . . . H1B H 0.993163 0.771806 0.367155 0.059 Uiso 1 1 calc GR . . . . H1C H 1.005372 0.774635 0.443953 0.059 Uiso 1 1 calc GR . . . . 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 S001 0.0212(7) 0.0263(8) 0.0244(8) 0.0024(7) -0.0018(7) -0.0033(6) O1 0.021(2) 0.026(2) 0.028(2) 0.000(2) -0.002(2) -0.0115(19) N9 0.028(3) 0.035(3) 0.043(4) 0.000(3) -0.001(3) -0.002(3) O2 0.029(2) 0.030(2) 0.025(2) 0.002(2) -0.005(2) -0.002(2) N3 0.028(3) 0.034(3) 0.028(3) 0.000(2) -0.006(2) 0.000(3) N2 0.018(3) 0.030(3) 0.026(3) -0.003(2) -0.003(2) -0.004(2) C24 0.029(4) 0.028(3) 0.024(3) -0.004(3) 0.000(3) -0.002(3) C8 0.011(3) 0.031(3) 0.011(3) 0.001(2) -0.001(2) -0.002(2) C5 0.016(3) 0.022(3) 0.025(3) -0.002(2) 0.000(2) 0.003(2) C27 0.018(3) 0.029(3) 0.014(3) 0.002(2) -0.001(2) -0.005(2) C22 0.023(3) 0.022(3) 0.024(3) -0.003(2) 0.001(2) -0.005(3) C15 0.024(3) 0.046(4) 0.031(4) 0.000(3) -0.004(3) 0.000(3) C17 0.018(3) 0.025(3) 0.024(3) 0.005(2) -0.003(2) -0.003(2) C16 0.025(3) 0.029(3) 0.029(3) -0.004(3) 0.004(3) 0.000(3) C7 0.028(4) 0.029(3) 0.035(3) -0.002(3) -0.003(3) -0.005(3) C20 0.027(3) 0.024(3) 0.025(3) -0.004(2) 0.000(3) -0.007(3) C13 0.043(5) 0.047(4) 0.030(4) 0.000(3) 0.001(3) 0.004(4) C26 0.032(4) 0.035(4) 0.028(3) -0.004(3) -0.003(3) 0.001(3) C25 0.035(4) 0.026(3) 0.032(3) 0.004(3) -0.001(3) 0.002(3) C23 0.028(3) 0.032(4) 0.026(3) 0.002(3) 0.000(3) 0.003(3) C4 0.024(3) 0.030(3) 0.030(3) -0.004(3) 0.001(3) -0.002(3) C12 0.034(4) 0.035(4) 0.029(4) -0.001(3) -0.003(3) 0.000(3) C19 0.024(3) 0.028(3) 0.030(3) -0.001(3) -0.003(3) -0.001(3) C11 0.026(3) 0.035(4) 0.032(4) 0.004(3) -0.006(3) 0.001(3) C2 0.015(3) 0.022(3) 0.026(3) 0.003(2) -0.001(3) 0.000(2) C10 0.023(3) 0.038(3) 0.035(4) 0.002(3) -0.004(3) -0.004(3) C6 0.023(3) 0.030(3) 0.034(4) 0.002(3) 0.006(3) 0.000(3) N1 0.017(3) 0.028(3) 0.025(3) 0.002(2) 0.000(2) -0.001(2) C18 0.017(3) 0.026(3) 0.026(3) 0.003(2) -0.001(2) 0.001(2) C3 0.024(3) 0.039(4) 0.028(3) 0.005(3) 0.000(3) -0.004(3) C14 0.022(3) 0.054(4) 0.036(4) -0.006(3) -0.001(3) 0.000(3) C21 0.034(4) 0.033(4) 0.034(3) -0.002(3) -0.002(3) -0.003(3) C1 0.033(4) 0.038(4) 0.047(5) -0.002(3) 0.004(4) -0.007(3) 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' 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 O1 S001 C16 114.4(3) . . ? O1 S001 N1 103.9(3) . . ? O2 S001 O1 117.3(3) . . ? O2 S001 C16 108.1(3) . . ? O2 S001 N1 105.8(3) . . ? N1 S001 C16 106.3(3) . . ? C8 N9 N1 107.9(6) . . ? C22 N3 C17 125.5(6) . . ? C22 N3 C21 130.1(6) . . ? C17 N3 C21 103.7(6) . . ? C8 N2 C18 105.6(5) . . ? C27 N2 C8 128.0(5) . . ? C27 N2 C18 120.4(5) . . ? C22 C24 C23 119.5(6) . . ? N9 C8 N2 114.2(6) . . ? N9 C8 C5 125.0(6) . . ? N2 C8 C5 120.7(6) . . ? C4 C5 C8 122.8(6) . . ? C4 C5 C6 119.5(6) . . ? C6 C5 C8 117.6(6) . . ? N2 C27 C22 113.2(6) . . ? C26 C27 N2 124.3(6) . . ? C26 C27 C22 122.1(6) . . ? N3 C22 C24 125.0(6) . . ? N3 C22 C27 118.1(6) . . ? C24 C22 C27 116.9(6) . . ? C16 C15 C14 118.2(7) . . ? N3 C17 C18 114.4(6) . . ? C19 C17 N3 106.9(6) . . ? C19 C17 C18 138.5(6) . . ? C15 C16 S001 118.3(6) . . ? C15 C16 C10 121.8(7) . . ? C10 C16 S001 119.9(6) . . ? C2 C7 C6 121.9(7) . . ? C21 C20 C19 108.2(7) . . ? C27 C26 C25 118.9(7) . . ? C23 C25 C26 122.7(7) . . ? C25 C23 C24 119.8(7) . . ? C5 C4 C3 120.8(7) . . ? C11 C12 C13 120.3(7) . . ? C14 C12 C13 124.2(7) . . ? C14 C12 C11 115.5(7) . . ? C17 C19 C20 108.8(6) . . ? C10 C11 C12 122.1(7) . . ? C7 C2 C3 119.5(6) . . ? C7 C2 C1 117.7(7) . . ? C3 C2 C1 122.7(7) . . ? C11 C10 C16 119.3(7) . . ? C7 C6 C5 119.8(7) . . ? N9 N1 S001 110.9(4) . . ? N9 N1 C18 106.2(5) . . ? C18 N1 S001 116.6(5) . . ? N2 C18 C17 108.1(6) . . ? N2 C18 N1 102.6(5) . . ? N1 C18 C17 112.4(5) . . ? C2 C3 C4 118.4(6) . . ? C15 C14 C12 123.0(7) . . ? C20 C21 N3 112.4(7) . . ? 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 S001 O1 1.456(4) . ? S001 O2 1.432(5) . ? S001 C16 1.775(7) . ? S001 N1 1.654(6) . ? N9 C8 1.257(9) . ? N9 N1 1.471(8) . ? N3 C22 1.350(9) . ? N3 C17 1.413(9) . ? N3 C21 1.418(10) . ? N2 C8 1.444(8) . ? N2 C27 1.424(8) . ? N2 C18 1.456(9) . ? C24 C22 1.382(10) . ? C24 C23 1.463(10) . ? C8 C5 1.470(9) . ? C5 C4 1.370(10) . ? C5 C6 1.401(10) . ? C27 C22 1.451(9) . ? C27 C26 1.368(10) . ? C15 C16 1.336(11) . ? C15 C14 1.403(12) . ? C17 C19 1.379(10) . ? C17 C18 1.511(10) . ? C16 C10 1.438(10) . ? C7 C2 1.386(10) . ? C7 C6 1.388(10) . ? C20 C19 1.382(10) . ? C20 C21 1.270(11) . ? C13 C12 1.469(11) . ? C26 C25 1.377(11) . ? C25 C23 1.331(11) . ? C4 C3 1.455(10) . ? C12 C11 1.435(11) . ? C12 C14 1.414(11) . ? C11 C10 1.338(11) . ? C2 C3 1.390(10) . ? C2 C1 1.461(10) . ? N1 C18 1.498(8) . ? 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 -0.025 0.000 -0.011 2952 999 ' ' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.4(2) 2 0.6(2) loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 1 0 1.015 1 1 0 2.033 3 1 0 5.388 0 2 0 2.030 0 0 2 1.963