#------------------------------------------------------------------------------ #$Date: 2021-11-26 00:58:38 +0200 (Fri, 26 Nov 2021) $ #$Revision: 270879 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129314.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_7129314 loop_ _publ_author_name 'Ishikawa, Yuta' 'Kameyama, Tatsuya' 'Torimoto, Tsukasa' 'Maeda, Hajime' 'Segi, Masahito' 'Furuyama, Taniyuki' _publ_section_title ; Red-light-activatable ruthenium phthalocyanine catalysts ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D1CC06307C _journal_year 2021 _chemical_formula_moiety 'C44 H24 F6 N10 Ru' _chemical_formula_sum 'C44 H24 F6 N10 Ru' _chemical_formula_weight 907.80 _chemical_name_common (p-CF3pyridyl)2RuPc _chemical_name_systematic 'Phthalocyaninato ruthenium bis(p-trifluoromethylpyridyl)' _chemical_properties_physical Light-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-09-07 deposited with the CCDC. 2021-11-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.370(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.1094(18) _cell_length_b 22.559(2) _cell_length_c 10.5878(10) _cell_measurement_reflns_used 9865 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 70.77 _cell_measurement_theta_min 4.40 _cell_volume 4558.4(7) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)' _computing_publication_material 'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 90(2) _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_unetI/netI 0.0575 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 14260 _diffrn_reflns_point_group_measured_fraction_full 0.782 _diffrn_reflns_point_group_measured_fraction_max 0.782 _diffrn_reflns_theta_full 66.497 _diffrn_reflns_theta_max 66.497 _diffrn_reflns_theta_min 5.920 _exptl_absorpt_coefficient_mu 3.351 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.5191 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.' _exptl_crystal_colour violet _exptl_crystal_density_diffrn 1.323 _exptl_crystal_description prism _exptl_crystal_F_000 1824 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: dichloromethane/ethanol' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.635 _refine_diff_density_min -0.861 _refine_diff_density_rms 0.082 _refine_ls_abs_structure_details ; Flack x determined using 2270 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.227(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 550 _refine_ls_number_reflns 6274 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0435 _refine_ls_R_factor_gt 0.0431 _refine_ls_shift/su_max 0.077 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+15.6747P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1125 _refine_ls_wR_factor_ref 0.1133 _reflns_Friedel_coverage 0.591 _reflns_Friedel_fraction_full 0.582 _reflns_Friedel_fraction_max 0.582 _reflns_number_gt 6211 _reflns_number_total 6274 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cc06307c2.cif _cod_data_source_block test_b_sq _cod_original_sg_symbol_H-M 'C c' _cod_database_code 7129314 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.554 _shelx_estimated_absorpt_t_max 0.730 _platon_squeeze_void_probe_radius 1.20 _shelx_res_file ; test_b_sq.res created by SHELXL-2014/7 TITL test_b REM Yadorkari-X generated CELL 1.54178 20.1094 22.5592 10.5878 90.0000 108.3700 90.0000 ZERR 4.0 0.0018 0.0020 0.0010 0.0000 0.0020 0.0000 LATT -7 SYMM +X, -Y, 1/2+Z REM SPGR Cc monoclinic SFAC C H N F Ru UNIT 176 96 40 24 4 SIZE 0.10 0.20 0.20 TEMP -183.0 L.S. 10 FMAP 2 PLAN -50 ACTA CONF LIST 4 OMIT -10.000000 133.000000 ABIN WGHT 0.053700 15.674700 FVAR 0.30267 RU1 5 0.785105 0.192505 0.784595 11.00000 0.03038 0.01576 = 0.01869 0.00014 -0.00286 -0.00210 N1 3 0.866017 0.241643 0.781611 11.00000 0.03399 0.01866 = 0.01509 0.00073 -0.01016 -0.00211 C1 1 0.899756 0.239782 0.686009 11.00000 0.02487 0.02332 = 0.02085 0.00440 -0.00558 0.00118 C2 1 0.956750 0.283765 0.718714 11.00000 0.04472 0.02519 = 0.02414 0.01244 0.00267 0.00480 C3 1 1.006801 0.297706 0.662217 11.00000 0.03137 0.03611 = 0.02356 -0.01254 -0.01204 -0.00649 AFIX 43 H1 2 1.008388 0.277633 0.584343 11.00000 -1.20000 AFIX 0 C4 1 1.054943 0.340922 0.718414 11.00000 0.03112 0.04907 = 0.09807 0.03793 0.01511 -0.00464 AFIX 43 H2 2 1.088925 0.352248 0.677791 11.00000 -1.20000 AFIX 0 C5 1 1.053474 0.369049 0.839978 11.00000 0.03010 0.02715 = 0.02907 -0.00138 -0.01519 -0.01051 AFIX 43 H3 2 1.086809 0.399020 0.878960 11.00000 -1.20000 AFIX 0 C6 1 1.005343 0.353491 0.899722 11.00000 0.03988 0.02704 = 0.02370 -0.00001 -0.00945 0.00043 AFIX 43 H4 2 1.005861 0.371132 0.981501 11.00000 -1.20000 AFIX 0 C7 1 0.954821 0.310752 0.837861 11.00000 0.02947 0.02571 = 0.02616 -0.00369 -0.00257 -0.00288 C8 1 0.898344 0.283796 0.876604 11.00000 0.03651 0.01868 = 0.01842 -0.00044 -0.00888 -0.00170 N2 3 0.881290 0.298852 0.983601 11.00000 0.03740 0.02244 = 0.02670 0.00244 -0.00063 0.00366 N3 3 0.782315 0.233059 0.952658 11.00000 0.03184 0.01929 = 0.02231 -0.00082 -0.00145 0.00138 C9 1 0.829122 0.275396 1.020835 11.00000 0.04191 0.02515 = 0.02454 -0.00362 0.00434 0.00005 C10 1 0.815437 0.289345 1.140713 11.00000 0.04482 0.01962 = 0.02973 -0.00088 0.00429 -0.00197 C11 1 0.847998 0.327109 1.247334 11.00000 0.05347 0.03906 = 0.02511 -0.00930 0.00120 -0.00479 AFIX 43 H5 2 0.886612 0.351075 1.245976 11.00000 -1.20000 AFIX 0 C12 1 0.822997 0.328746 1.353521 11.00000 0.06030 0.03350 = 0.03337 -0.00957 0.00152 -0.00704 AFIX 43 H6 2 0.845666 0.353141 1.427747 11.00000 -1.20000 AFIX 0 C13 1 0.765109 0.295416 1.354832 11.00000 0.04524 0.04911 = 0.03200 -0.00673 0.00372 0.00391 AFIX 43 H7 2 0.749334 0.297219 1.430403 11.00000 -1.20000 AFIX 0 C14 1 0.729572 0.259318 1.247596 11.00000 0.03911 0.03241 = 0.03076 -0.00191 0.00767 0.00213 AFIX 43 H8 2 0.689051 0.237674 1.247610 11.00000 -1.20000 AFIX 0 C15 1 0.755455 0.256277 1.141904 11.00000 0.03862 0.01777 = 0.02521 0.00088 -0.00646 -0.00063 C16 1 0.736200 0.220173 1.018510 11.00000 0.03876 0.02067 = 0.01701 0.00140 -0.00423 0.00250 N4 3 0.682229 0.182828 0.986223 11.00000 0.02563 0.02531 = 0.01754 -0.00251 -0.00641 -0.00858 N5 3 0.703502 0.142926 0.789915 11.00000 0.04006 0.02146 = 0.02462 0.00351 -0.00112 0.00488 C17 1 0.668272 0.147181 0.880260 11.00000 0.03169 0.02894 = 0.01945 0.00754 -0.00062 0.00346 C18 1 0.610553 0.105448 0.842603 11.00000 0.03115 0.02050 = 0.03136 0.00345 -0.00435 -0.00033 C19 1 0.555582 0.091954 0.896906 11.00000 0.04435 0.04298 = 0.03193 0.00214 0.00788 -0.00747 AFIX 43 H9 2 0.552133 0.111984 0.973523 11.00000 -1.20000 AFIX 0 C20 1 0.507315 0.048571 0.833995 11.00000 0.04350 0.03691 = 0.03675 0.00278 0.00109 -0.01068 AFIX 43 H10 2 0.470751 0.038552 0.869128 11.00000 -1.20000 AFIX 0 C21 1 0.511467 0.019335 0.719935 11.00000 0.04049 0.04010 = 0.03756 0.00556 -0.00118 -0.00474 AFIX 43 H11 2 0.477350 -0.009797 0.679111 11.00000 -1.20000 AFIX 0 C22 1 0.563816 0.031762 0.665394 11.00000 0.03306 0.01766 = 0.03749 0.00612 -0.00494 0.00206 AFIX 43 H12 2 0.566732 0.011356 0.588828 11.00000 -1.20000 AFIX 0 C23 1 0.612715 0.075812 0.727501 11.00000 0.03194 0.02192 = 0.02775 0.00919 -0.00634 -0.00009 C24 1 0.672234 0.100071 0.693292 11.00000 0.02992 0.01655 = 0.02970 0.00187 0.00037 0.00170 N6 3 0.690127 0.085333 0.589167 11.00000 0.02719 0.01939 = 0.02201 0.00126 -0.01044 -0.00261 N7 3 0.787707 0.153244 0.617586 11.00000 0.02423 0.01628 = 0.02893 0.00278 -0.00479 -0.00158 C25 1 0.740659 0.108801 0.551995 11.00000 0.03261 0.01184 = 0.02125 0.00231 -0.00708 0.00257 C26 1 0.755376 0.094423 0.430335 11.00000 0.03269 0.01649 = 0.01979 0.00340 -0.01170 0.00637 C27 1 0.721243 0.057391 0.322571 11.00000 0.03359 0.01172 = 0.03032 -0.00110 -0.00107 0.00402 AFIX 43 H13 2 0.683327 0.032842 0.325259 11.00000 -1.20000 AFIX 0 C28 1 0.744123 0.057645 0.213514 11.00000 0.04825 0.02183 = 0.03238 -0.00786 0.00109 0.00396 AFIX 43 H14 2 0.720882 0.033685 0.138860 11.00000 -1.20000 AFIX 0 C29 1 0.801227 0.092634 0.210108 11.00000 0.06050 0.01881 = 0.01989 0.00243 0.00349 0.00622 AFIX 43 H15 2 0.816830 0.090970 0.134317 11.00000 -1.20000 AFIX 0 C30 1 0.835444 0.129720 0.315589 11.00000 0.03704 0.01734 = 0.03368 0.00535 -0.00356 0.00298 AFIX 43 H16 2 0.874160 0.153292 0.313106 11.00000 -1.20000 AFIX 0 C31 1 0.811376 0.131116 0.423459 11.00000 0.03373 0.01954 = 0.02110 0.00048 -0.00517 0.00438 C32 1 0.830013 0.165805 0.546626 11.00000 0.03617 0.02393 = 0.01443 -0.00263 0.00404 0.00217 N8 3 0.881920 0.206018 0.576930 11.00000 0.03497 0.01707 = 0.02737 0.01031 -0.00507 0.00832 N9 3 0.716387 0.254993 0.670390 11.00000 0.03405 0.01799 = 0.02591 -0.00019 0.00328 -0.00106 C33 1 0.726204 0.314377 0.692009 11.00000 0.04387 0.01626 = 0.03491 0.00199 0.00260 0.00234 AFIX 43 H17 2 0.764159 0.327544 0.765553 11.00000 -1.20000 AFIX 0 C34 1 0.682853 0.356289 0.610651 11.00000 0.05944 0.02790 = 0.03966 0.01002 0.01021 0.01202 AFIX 43 H18 2 0.691409 0.397283 0.629324 11.00000 -1.20000 AFIX 0 C35 1 0.628948 0.339274 0.505814 11.00000 0.05141 0.02721 = 0.03453 0.00808 0.01222 0.01269 C36 1 0.616464 0.279410 0.478435 11.00000 0.03808 0.02634 = 0.03778 0.00625 -0.00157 0.00224 AFIX 43 H19 2 0.579186 0.266189 0.403757 11.00000 -1.20000 AFIX 0 C37 1 0.661370 0.239329 0.565995 11.00000 0.04956 0.01691 = 0.02705 0.00198 0.00315 0.00790 AFIX 43 H20 2 0.652208 0.198214 0.550324 11.00000 -1.20000 AFIX 0 C38 1 0.584494 0.381499 0.403695 11.00000 0.04963 0.03618 = 0.04063 0.01267 0.00277 0.02179 F1 4 0.610318 0.393292 0.312138 11.00000 0.11598 0.09867 = 0.07347 0.05859 0.03978 0.06364 F2 4 0.577675 0.434201 0.467066 11.00000 0.08210 0.02673 = 0.08202 0.00740 -0.00293 0.02225 F3 4 0.520187 0.363364 0.348506 11.00000 0.07012 0.05234 = 0.05076 0.00489 -0.02145 0.02300 N10 3 0.853205 0.129260 0.900616 11.00000 0.03080 0.01799 = 0.01989 0.00291 -0.00154 -0.00446 C39 1 0.842052 0.071496 0.870334 11.00000 0.03811 0.03022 = 0.02521 0.00623 0.00828 0.00872 AFIX 43 H21 2 0.803940 0.060628 0.794652 11.00000 -1.20000 AFIX 0 C40 1 0.884190 0.027032 0.945593 11.00000 0.03930 0.02146 = 0.02525 -0.00129 -0.00046 0.00027 AFIX 43 H22 2 0.875160 -0.013481 0.921900 11.00000 -1.20000 AFIX 0 C41 1 0.939895 0.043238 1.056423 11.00000 0.03526 0.03177 = 0.03763 0.01408 -0.00717 0.00873 C42 1 0.951980 0.102944 1.086815 11.00000 0.03919 0.02687 = 0.02584 0.00025 -0.00548 0.00069 AFIX 43 H23 2 0.989889 0.115487 1.161152 11.00000 -1.20000 AFIX 0 C43 1 0.907170 0.143326 1.005581 11.00000 0.03009 0.03061 = 0.02834 -0.00085 -0.00320 -0.00516 AFIX 43 H24 2 0.915539 0.184181 1.026261 11.00000 -1.20000 AFIX 0 C44 1 0.985001 -0.006647 1.142189 11.00000 0.07813 0.04099 = 0.02822 0.01117 -0.01398 0.01751 F4 4 1.002585 -0.044733 1.067188 11.00000 0.12222 0.07685 = 0.08471 0.01485 -0.01109 0.06549 F5 4 0.951374 -0.035933 1.201121 11.00000 0.12099 0.10765 = 0.13387 0.10440 0.05445 0.06246 F6 4 1.043105 0.014425 1.218436 11.00000 0.11613 0.05509 = 0.12055 0.01661 -0.07456 0.02269 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM test_b REM R1 = 0.0431 for 6211 Fo > 4sig(Fo) and 0.0435 for all 6274 data REM 550 parameters refined using 2 restraints END WGHT 0.0536 15.7036 REM Highest difference peak 1.635, deepest hole -0.861, 1-sigma level 0.082 Q1 1 0.7547 0.1931 0.8406 11.00000 0.05 1.64 Q2 1 0.8118 0.1921 0.7244 11.00000 0.05 1.61 Q3 1 0.7378 0.1986 0.7202 11.00000 0.05 0.70 Q4 1 0.0246 0.1744 0.4346 11.00000 0.05 0.68 Q5 1 0.8337 0.1899 0.8514 11.00000 0.05 0.66 Q6 1 0.9979 0.0138 1.2789 11.00000 0.05 0.52 Q7 1 0.7862 0.2509 0.7854 11.00000 0.05 0.48 Q8 1 1.0446 0.3201 0.6196 11.00000 0.05 0.44 Q9 1 0.0114 0.2598 0.2448 11.00000 0.05 0.40 Q10 1 0.5554 0.3677 0.2844 11.00000 0.05 0.40 Q11 1 0.7354 0.1550 0.7410 11.00000 0.05 0.39 Q12 1 0.8926 0.2032 0.8959 11.00000 0.05 0.37 Q13 1 1.0374 -0.0134 1.1320 11.00000 0.05 0.37 Q14 1 0.6416 0.1082 0.7648 11.00000 0.05 0.36 Q15 1 0.5819 -0.0189 0.7867 11.00000 0.05 0.35 Q16 1 0.8321 0.2361 0.8202 11.00000 0.05 0.35 Q17 1 0.7582 0.1327 0.8342 11.00000 0.05 0.33 Q18 1 0.7958 0.1307 0.7871 11.00000 0.05 0.31 Q19 1 0.5338 0.0105 0.9466 11.00000 0.05 0.30 Q20 1 0.6838 0.1961 0.6824 11.00000 0.05 0.29 Q21 1 0.6800 0.2468 0.7049 11.00000 0.05 0.29 Q22 1 0.6538 0.3397 0.6528 11.00000 0.05 0.29 Q23 1 0.8209 0.2337 1.0087 11.00000 0.05 0.28 Q24 1 0.6314 0.1719 0.9297 11.00000 0.05 0.28 Q25 1 0.7731 0.2629 1.2806 11.00000 0.05 0.28 Q26 1 1.0823 0.0217 1.3147 11.00000 0.05 0.27 Q27 1 0.8315 0.1348 0.9712 11.00000 0.05 0.27 Q28 1 1.0512 0.2809 0.6525 11.00000 0.05 0.27 Q29 1 1.0465 -0.0602 1.1379 11.00000 0.05 0.27 Q30 1 0.7587 0.0402 0.3018 11.00000 0.05 0.27 Q31 1 0.2220 0.0309 0.6893 11.00000 0.05 0.27 Q32 1 0.5057 -0.0285 0.8172 11.00000 0.05 0.27 Q33 1 0.6537 0.1932 1.0566 11.00000 0.05 0.27 Q34 1 0.7077 0.2249 1.0601 11.00000 0.05 0.26 Q35 1 1.0349 0.2522 0.5502 11.00000 0.05 0.26 Q36 1 0.5375 0.0481 0.7648 11.00000 0.05 0.25 Q37 1 1.0158 0.3518 0.8030 11.00000 0.05 0.25 Q38 1 0.9138 0.0864 1.0168 11.00000 0.05 0.25 Q39 1 0.3483 0.0572 0.3142 11.00000 0.05 0.25 Q40 1 0.9421 0.3071 1.0728 11.00000 0.05 0.25 Q41 1 0.9618 0.0401 1.0039 11.00000 0.05 0.25 Q42 1 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0.34 12 14 7 -1.26 1.38 -21 15 7 -1.41 -0.48 -19 15 7 -2.44 2.16 11 15 7 0.64 -1.56 13 15 7 0.58 -0.76 -20 16 7 1.47 -0.68 -18 16 7 -0.44 -1.55 10 16 7 1.62 0.61 12 16 7 0.89 -0.90 -19 17 7 0.48 0.98 -17 17 7 0.73 2.46 9 17 7 2.03 5.55 11 17 7 -0.24 1.75 -18 18 7 0.75 0.55 -16 18 7 -1.24 -0.71 8 18 7 -2.29 2.90 10 18 7 -3.38 0.98 -17 19 7 -0.69 0.12 -15 19 7 0.58 -2.75 7 19 7 -2.04 2.12 9 19 7 -2.32 -0.48 -16 20 7 -1.17 -0.01 -14 20 7 -0.94 0.38 4 20 7 -2.93 -2.60 6 20 7 2.82 -4.23 8 20 7 0.20 -1.33 -15 21 7 -0.14 1.11 -13 21 7 0.00 2.55 -11 21 7 0.84 -1.33 -7 21 7 1.13 1.37 3 21 7 -0.28 -0.93 5 21 7 -0.21 -3.75 7 21 7 2.54 -0.74 -14 22 7 1.25 -0.69 -12 22 7 -1.39 -0.12 -10 22 7 3.28 2.16 -8 22 7 -0.56 -1.49 0 22 7 1.43 -0.13 2 22 7 0.08 1.37 4 22 7 0.82 0.83 6 22 7 0.40 0.22 -13 23 7 0.54 0.69 -11 23 7 0.78 -2.67 -9 23 7 -2.09 0.77 -7 23 7 0.29 -1.33 -5 23 7 -0.91 -4.18 -3 23 7 0.05 -1.15 -1 23 7 2.28 0.51 1 23 7 -0.08 0.24 3 23 7 -0.11 -0.53 5 23 7 -0.16 2.79 -10 24 7 1.21 1.18 -8 24 7 -1.23 -1.02 -6 24 7 -0.53 0.11 -4 24 7 2.10 0.25 -2 24 7 1.06 0.52 0 24 7 -1.37 1.40 2 24 7 -0.80 0.32 -7 25 7 0.53 0.56 -5 25 7 -0.37 0.78 -3 25 7 -0.61 2.00 -1 25 7 -0.48 2.15 -18 0 8 2.74 0.05 12 0 8 -2.52 3.96 14 0 8 1.54 -2.88 -23 1 8 0.33 0.79 -19 1 8 5.65 -3.08 13 1 8 -2.63 -2.70 15 1 8 2.21 -0.47 14 2 8 0.51 -2.24 -23 3 8 -1.57 1.77 13 3 8 0.17 1.92 15 3 8 -0.68 2.39 -22 4 8 0.16 0.43 -20 4 8 -2.61 0.82 14 4 8 0.35 2.87 -23 5 8 2.00 -0.62 13 5 8 -1.79 -0.62 15 5 8 -0.69 -0.41 -22 6 8 2.76 -0.26 6 6 8 2.25 -6.03 12 6 8 -0.94 -0.01 14 6 8 0.79 -3.23 -23 7 8 -0.74 -1.42 13 7 8 -1.91 -1.91 -22 8 8 0.27 0.26 12 8 8 -0.01 3.78 14 8 8 1.81 -0.52 -23 9 8 1.13 -0.44 -21 9 8 -0.37 -0.23 9 9 8 -4.01 2.20 13 9 8 -2.30 -0.10 -22 10 8 -0.73 1.21 12 10 8 0.40 1.14 -21 11 8 -0.95 -1.47 11 11 8 3.76 -1.11 13 11 8 -0.41 -0.03 -22 12 8 -1.36 -0.56 -20 12 8 1.93 -1.62 10 12 8 2.70 -0.27 12 12 8 0.20 1.93 -21 13 8 0.03 -1.34 -19 13 8 1.11 -0.61 9 13 8 0.58 1.31 11 13 8 0.32 1.62 -20 14 8 -0.14 0.03 -18 14 8 -1.77 1.58 10 14 8 -1.13 -0.58 -19 15 8 0.60 0.44 -17 15 8 -4.46 -2.31 9 15 8 -1.04 1.50 11 15 8 1.09 -1.29 -18 16 8 -1.12 1.94 -16 16 8 2.32 -2.52 8 16 8 -2.70 2.58 10 16 8 -1.78 -0.33 -19 17 8 1.06 0.61 -17 17 8 -0.80 -0.93 -15 17 8 2.70 1.73 7 17 8 -2.36 2.69 9 17 8 -1.68 -0.82 -18 18 8 0.03 1.16 -16 18 8 0.55 -0.02 -14 18 8 -0.39 -1.66 4 18 8 -3.35 -2.92 6 18 8 1.85 -1.44 8 18 8 -1.09 -1.89 -17 19 8 -0.78 0.74 -15 19 8 -3.33 0.49 -13 19 8 -0.59 -0.35 -9 19 8 -5.95 -2.23 3 19 8 1.39 0.12 5 19 8 1.82 -4.00 7 19 8 1.58 -0.08 -16 20 8 -0.58 1.17 -14 20 8 -0.78 -1.36 -12 20 8 -0.31 1.34 -10 20 8 -0.61 1.30 0 20 8 4.16 0.39 2 20 8 2.48 -0.06 4 20 8 -1.44 1.02 6 20 8 1.46 0.12 -13 21 8 2.12 -0.46 -11 21 8 1.76 -0.02 -9 21 8 0.11 -0.14 -7 21 8 2.44 0.92 -5 21 8 2.16 -2.87 -3 21 8 1.83 -0.28 -1 21 8 0.61 0.92 1 21 8 -0.57 1.63 3 21 8 1.31 3.61 5 21 8 -0.97 0.41 -12 22 8 0.76 -0.09 -10 22 8 0.22 0.20 -8 22 8 0.42 -1.67 -6 22 8 -0.43 -1.06 -4 22 8 1.86 0.72 -2 22 8 -0.68 1.14 0 22 8 -0.91 0.02 2 22 8 0.10 -1.34 -9 23 8 -0.87 0.21 -7 23 8 -0.25 0.16 -5 23 8 0.37 -0.29 -3 23 8 -0.86 1.74 -1 23 8 -1.39 -0.19 1 23 8 -1.45 -0.47 -6 24 8 -0.72 0.85 -4 24 8 -0.22 1.00 -23 1 9 -0.39 -1.05 11 1 9 2.16 -2.62 13 1 9 -1.21 -0.69 -22 2 9 -1.02 0.92 -14 2 9 6.29 0.10 12 2 9 0.49 2.85 -23 3 9 1.09 -0.55 11 3 9 2.77 0.30 13 3 9 -1.05 0.43 -22 4 9 3.95 2.93 12 4 9 -0.54 0.69 -23 5 9 2.00 -1.58 -21 5 9 1.56 1.95 -9 5 9 1.14 4.02 11 5 9 -1.72 -2.01 13 5 9 -0.49 -2.61 -22 6 9 -0.05 0.48 10 6 9 -2.57 2.32 12 6 9 -0.22 -0.01 -23 7 9 -0.22 -0.61 -21 7 9 -2.27 -1.02 11 7 9 -0.12 0.08 -22 8 9 0.58 -0.28 -20 8 9 0.32 -2.21 10 8 9 0.61 -0.52 12 8 9 0.11 0.57 -21 9 9 0.36 0.15 9 9 9 1.25 -2.60 11 9 9 1.10 0.43 -22 10 9 -1.17 0.06 -20 10 9 -1.03 1.83 10 10 9 2.71 -0.55 -21 11 9 0.38 -0.33 -19 11 9 0.21 -0.37 9 11 9 -0.09 0.70 11 11 9 -0.48 0.94 -20 12 9 0.33 -0.63 -18 12 9 1.26 -1.55 8 12 9 -1.68 3.15 10 12 9 -0.94 0.63 -19 13 9 -0.50 -0.07 -17 13 9 0.08 -2.81 7 13 9 -1.92 3.84 9 13 9 -1.78 -0.74 -20 14 9 -0.33 0.55 -18 14 9 -2.11 -0.36 -16 14 9 1.28 -0.91 6 14 9 -0.28 2.45 8 14 9 -2.57 -0.86 -19 15 9 -0.61 0.48 -17 15 9 0.15 -1.70 -15 15 9 1.41 0.93 -7 15 9 -0.66 1.41 5 15 9 0.89 -0.26 7 15 9 -2.07 0.66 -18 16 9 -0.89 -0.32 -16 16 9 0.58 0.03 -14 16 9 2.07 1.84 -8 16 9 3.45 2.65 4 16 9 -0.25 -1.43 6 16 9 0.37 0.57 -17 17 9 -0.16 0.50 -15 17 9 -0.44 -1.42 -13 17 9 -1.97 1.07 3 17 9 1.22 -0.11 5 17 9 1.87 -1.52 -16 18 9 -2.08 0.33 -14 18 9 0.03 -0.19 -12 18 9 -2.04 -1.52 -10 18 9 -1.97 -2.07 0 18 9 2.01 0.58 2 18 9 1.45 -0.63 4 18 9 -0.51 -0.20 -15 19 9 -0.25 -1.15 -13 19 9 0.06 0.30 -11 19 9 1.69 0.31 -9 19 9 1.42 0.58 -7 19 9 -0.77 0.23 -5 19 9 2.09 -0.05 -3 19 9 2.81 1.24 -1 19 9 0.31 1.62 1 19 9 -0.32 1.87 3 19 9 -0.27 2.33 -12 20 9 1.40 -0.22 -10 20 9 1.85 1.56 -8 20 9 0.41 1.44 -6 20 9 0.97 0.02 -4 20 9 1.43 1.15 -2 20 9 -0.82 2.43 0 20 9 -1.03 0.59 2 20 9 -0.70 0.48 -11 21 9 0.42 0.14 -9 21 9 -0.52 0.92 -7 21 9 -0.43 -0.22 -5 21 9 -0.37 0.11 -3 21 9 -0.89 0.97 -1 21 9 -2.17 -0.68 1 21 9 -0.49 -1.32 -8 22 9 -1.13 -0.17 -6 22 9 -0.54 0.03 -4 22 9 -0.25 -0.49 -2 22 9 -0.61 -0.54 -22 0 10 0.18 -0.64 -20 0 10 0.59 -4.17 8 0 10 0.87 -3.27 10 0 10 1.65 -0.97 -23 1 10 0.45 0.18 -21 1 10 -1.71 -0.41 9 1 10 0.88 -0.76 11 1 10 0.07 0.61 -22 2 10 -1.32 1.87 -20 2 10 -3.18 -0.26 8 2 10 -0.31 3.12 10 2 10 -0.75 0.71 -23 3 10 0.32 1.47 -21 3 10 0.48 1.70 9 3 10 -3.65 1.63 11 3 10 -0.74 -1.15 -22 4 10 0.29 -0.95 -20 4 10 1.82 1.31 -18 4 10 -0.93 5.12 8 4 10 0.13 3.89 10 4 10 -1.68 -1.82 -21 5 10 0.93 -1.56 -19 5 10 1.10 0.89 9 5 10 -1.20 0.92 -22 6 10 -1.48 -1.57 -20 6 10 0.85 -1.58 8 6 10 3.58 -0.12 10 6 10 0.88 -0.13 -21 7 10 1.29 -1.97 -19 7 10 3.39 -1.26 7 7 10 1.59 -4.84 9 7 10 -0.10 1.37 -20 8 10 0.94 -0.03 8 8 10 3.69 1.65 -21 9 10 -1.59 1.08 -19 9 10 -1.24 1.58 3 9 10 -1.41 -1.66 7 9 10 1.09 -1.83 9 9 10 -0.42 0.40 -20 10 10 -1.30 -0.86 -18 10 10 -0.39 1.28 6 10 10 -1.95 0.70 8 10 10 -1.04 0.18 -19 11 10 2.00 -2.22 -17 11 10 0.39 -1.01 5 11 10 0.27 3.29 7 11 10 -1.44 0.81 -18 12 10 1.53 0.80 -16 12 10 0.94 -1.88 4 12 10 1.01 1.97 6 12 10 -1.39 0.31 -19 13 10 0.04 0.11 -17 13 10 -1.54 1.29 -15 13 10 1.65 0.78 3 13 10 -0.73 -1.65 5 13 10 -2.60 0.35 7 13 10 -0.49 -0.59 -18 14 10 0.14 0.42 -16 14 10 -0.66 -1.71 -14 14 10 0.79 1.87 2 14 10 0.19 -1.25 4 14 10 1.03 0.88 6 14 10 -0.31 -1.30 -17 15 10 -1.52 0.18 -15 15 10 1.55 -1.64 -13 15 10 -0.45 -0.75 1 15 10 1.75 -0.95 3 15 10 2.69 0.02 5 15 10 0.03 0.92 -16 16 10 -1.47 -1.73 -14 16 10 -0.34 0.22 -12 16 10 -0.60 -0.41 -10 16 10 0.38 -1.66 -2 16 10 0.83 0.63 0 16 10 -1.30 0.33 2 16 10 1.76 0.06 4 16 10 1.38 0.95 -15 17 10 0.96 -0.47 -13 17 10 0.02 -0.08 -11 17 10 -1.20 0.70 -9 17 10 -1.01 1.36 -7 17 10 0.15 -0.65 -5 17 10 1.30 -2.01 -3 17 10 -1.33 2.07 -1 17 10 -0.55 1.72 1 17 10 -0.88 -1.34 3 17 10 -0.70 0.01 -14 18 10 0.49 0.37 -12 18 10 1.46 1.32 -10 18 10 0.48 0.86 -8 18 10 -1.15 -0.27 -6 18 10 -0.67 -0.51 -4 18 10 1.22 1.96 -2 18 10 -0.91 -0.34 0 18 10 -2.59 0.55 2 18 10 -0.71 0.27 -11 19 10 0.08 0.97 -9 19 10 -0.12 0.96 -7 19 10 -0.39 -0.03 -5 19 10 1.03 -0.75 -3 19 10 -1.65 0.59 -1 19 10 -0.32 0.32 -8 20 10 -0.56 0.76 -6 20 10 -0.71 -0.53 -4 20 10 0.10 0.98 -21 1 11 -1.06 0.97 -19 1 11 -3.62 0.98 5 1 11 0.03 1.63 7 1 11 -0.73 0.37 -20 2 11 -0.45 1.60 -18 2 11 -4.38 -2.72 6 2 11 -0.79 1.84 8 2 11 -0.39 0.32 -21 3 11 1.06 -0.49 -19 3 11 -0.95 1.76 5 3 11 0.54 -1.58 7 3 11 0.59 -0.15 -20 4 11 1.89 0.46 -18 4 11 -1.06 -0.81 4 4 11 -4.71 -4.12 6 4 11 2.31 -2.18 8 4 11 1.45 1.02 -21 5 11 -0.15 -0.25 -19 5 11 -0.02 1.54 -17 5 11 1.74 -0.14 5 5 11 -0.72 -4.99 7 5 11 1.38 0.04 -20 6 11 0.76 -0.44 -18 6 11 -0.13 -0.04 4 6 11 -0.74 2.15 6 6 11 1.24 -0.10 -19 7 11 0.16 0.39 -17 7 11 -1.31 -0.57 3 7 11 3.99 2.41 5 7 11 -0.80 1.54 7 7 11 0.01 1.24 -20 8 11 -1.03 0.46 -18 8 11 -1.55 0.78 -16 8 11 -3.09 -2.80 4 8 11 0.25 3.08 6 8 11 0.15 -0.79 -19 9 11 -0.75 -1.08 -17 9 11 -1.50 -0.34 -15 9 11 2.40 -2.39 3 9 11 1.60 -2.26 5 9 11 -3.02 -1.22 -18 10 11 1.87 -1.15 -16 10 11 1.30 -2.28 -14 10 11 2.37 2.87 2 10 11 -0.48 -1.45 4 10 11 0.27 2.14 -17 11 11 0.51 1.04 -15 11 11 2.19 1.12 -13 11 11 -3.62 2.44 1 11 11 0.28 1.07 3 11 11 1.42 -0.01 5 11 11 -0.59 -0.38 -16 12 11 -0.53 0.96 -14 12 11 -0.76 3.82 -12 12 11 -2.77 0.07 -2 12 11 -2.63 1.71 0 12 11 1.34 -1.58 2 12 11 -1.48 -0.01 4 12 11 -1.23 0.47 -15 13 11 0.85 -0.11 -13 13 11 -0.41 0.49 -11 13 11 1.21 -1.24 -9 13 11 0.81 0.97 -5 13 11 2.64 -0.22 -3 13 11 3.61 1.89 -1 13 11 -1.03 -2.54 1 13 11 1.37 1.54 3 13 11 -0.32 0.55 -16 14 11 0.16 -1.41 -14 14 11 0.55 -1.12 -12 14 11 0.52 -1.32 -10 14 11 1.82 -0.46 -8 14 11 -0.09 0.16 -6 14 11 3.32 -1.22 -4 14 11 1.19 1.28 -2 14 11 -1.72 2.77 0 14 11 3.21 -0.45 2 14 11 1.13 1.67 -13 15 11 -0.19 -0.42 -11 15 11 -0.62 -0.57 -9 15 11 -0.53 -0.08 -7 15 11 -0.43 -0.62 -5 15 11 0.77 2.53 -3 15 11 -0.18 1.30 -1 15 11 -0.88 -1.89 1 15 11 1.10 0.61 -12 16 11 -0.39 0.86 -10 16 11 -0.84 0.35 -8 16 11 -0.23 -0.02 -6 16 11 0.34 -0.49 -4 16 11 -1.70 -0.14 -2 16 11 -1.44 -0.69 0 16 11 -0.32 -0.78 -11 17 11 0.18 0.33 -9 17 11 -0.07 -0.58 -7 17 11 -0.46 -0.15 -5 17 11 -0.26 -0.10 -3 17 11 -0.68 -1.07 -18 0 12 1.16 -1.08 -16 0 12 2.76 -0.86 0 0 12 1.66 1.51 2 0 12 -2.45 5.77 4 0 12 -1.01 -2.60 -19 1 12 -0.03 -1.53 -17 1 12 0.29 -0.01 -15 1 12 0.78 2.42 1 1 12 2.48 3.50 3 1 12 -3.22 0.50 5 1 12 1.34 0.09 -18 2 12 1.36 1.15 -16 2 12 -0.03 0.52 -14 2 12 -3.90 -0.20 0 2 12 1.42 -3.08 2 2 12 -0.58 0.02 4 2 12 0.83 -1.12 -19 3 12 1.42 0.37 -17 3 12 -1.40 1.36 -15 3 12 -2.35 1.39 1 3 12 -0.50 -1.59 3 3 12 1.22 -3.03 -18 4 12 -0.94 1.47 -16 4 12 -0.79 -0.21 -14 4 12 -1.76 -0.37 0 4 12 -0.77 -1.79 2 4 12 -2.13 -2.33 4 4 12 0.06 0.65 -17 5 12 -0.92 -2.08 -15 5 12 1.86 -0.32 -13 5 12 1.27 1.53 -1 5 12 1.12 2.32 1 5 12 0.97 3.34 3 5 12 1.78 0.54 -18 6 12 -1.12 -0.68 -16 6 12 2.87 -1.86 -14 6 12 3.67 1.46 -12 6 12 0.96 1.66 -2 6 12 2.33 0.11 0 6 12 1.41 1.53 2 6 12 -1.08 1.38 4 6 12 -0.90 2.37 -17 7 12 0.62 -1.62 -15 7 12 1.68 0.39 -13 7 12 -0.51 1.93 -11 7 12 0.76 0.89 -3 7 12 -2.74 0.61 -1 7 12 0.34 0.43 1 7 12 -0.51 0.64 3 7 12 -0.01 -0.06 -16 8 12 0.75 1.07 -14 8 12 0.14 0.86 -12 8 12 -0.33 -2.51 -10 8 12 -0.71 0.27 -4 8 12 -0.63 -0.31 -2 8 12 -1.27 -3.28 0 8 12 -0.69 -0.56 2 8 12 0.05 -0.61 -17 9 12 0.66 -0.53 -15 9 12 -1.40 -0.34 -13 9 12 -1.94 -0.85 -11 9 12 2.17 -0.61 -9 9 12 0.12 -1.35 -7 9 12 -0.51 -1.31 -5 9 12 -0.85 0.25 -3 9 12 -0.92 0.64 -1 9 12 2.41 -1.31 1 9 12 1.21 -1.81 -16 10 12 -0.53 1.27 -14 10 12 -0.90 -0.66 -12 10 12 -1.08 -2.20 -10 10 12 -2.12 1.03 -8 10 12 -0.53 0.42 -6 10 12 1.84 0.28 -4 10 12 0.38 -0.13 -2 10 12 -2.03 -1.04 0 10 12 -0.84 0.73 -15 11 12 -1.68 0.55 -13 11 12 -0.95 1.04 -11 11 12 0.53 1.21 -9 11 12 -1.24 -1.34 -7 11 12 -0.86 -2.21 -5 11 12 -0.35 1.03 -3 11 12 0.06 1.91 -1 11 12 -0.01 -0.13 1 11 12 -0.98 -0.33 -14 12 12 0.66 -0.75 -12 12 12 0.53 -0.34 -10 12 12 -0.71 1.01 -8 12 12 0.47 -0.09 -6 12 12 2.47 -0.69 -4 12 12 0.74 -0.86 -2 12 12 -0.51 0.73 -11 13 12 1.72 0.06 -9 13 12 0.46 -0.53 -7 13 12 0.03 0.05 -5 13 12 -0.01 1.44 -3 13 12 1.57 0.50 -10 14 12 -0.35 1.15 -8 14 12 0.05 0.78 -6 14 12 -0.30 0.16 -4 14 12 -0.68 -0.72 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 71116) # 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 0.187 1.000 0.061 570 212 ' ' 2 0.687 0.500 0.061 570 212 ' ' # 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 0 0 4.634 4 0 0 9.298 1 1 0 3.033 0 2 0 3.919 2 2 0 6.074 1 3 0 6.326 3 3 0 9.133 -1 1 1 4.706 0 2 1 5.897 -2 4 1 9.491 2 4 1 10.783 3 5 1 13.641 0 8 1 16.495 -4 0 2 10.629 -2 0 2 8.580 0 0 2 8.826 -3 3 2 11.093 -2 10 2 21.892 -1 3 3 14.088 5 3 3 21.437 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL test_b CELL 20.1094 22.5590 10.5878 90.00 108.37 90.00 SPGR Cc # Solvent Accessible Volume = 1141 # Electrons Found in S.A.V. = 411 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.018 0.249 0.248 ! 9.92 eA-3 C102 0.028 0.172 0.435 ! 8.80 eA-3 C103 0.851 0.444 0.808 ! 7.61 eA-3 C104 0.116 0.153 0.379 ! 5.84 eA-3 C105 0.841 0.478 0.465 ! 5.76 eA-3 C106 0.727 0.470 0.155 ! 5.70 eA-3 C107 0.681 0.403 0.909 ! 5.02 eA-3 C108 0.741 0.439 0.963 ! 2.79 eA-3 C109 0.066 0.207 0.432 ! 2.70 eA-3 C110 0.852 0.443 0.963 ! 2.33 eA-3 C111 0.669 0.409 0.095 ! 2.02 eA-3 Q112 0.811 0.199 0.714 ! 1.77 eA-3 Q113 0.763 0.195 0.837 ! 1.74 eA-3 C114 0.073 0.227 0.345 ! 1.60 eA-3 Q115 0.516 0.345 0.834 ! 1.58 eA-3 C116 0.201 0.009 0.972 ! 1.56 eA-3 C117 0.701 0.397 0.039 ! 1.22 eA-3 C118 0.822 0.441 0.059 ! 1.20 eA-3 C119 0.968 0.214 0.287 ! 1.15 eA-3 C120 0.746 0.478 0.286 ! 1.12 eA-3 Q121 0.609 0.415 0.003 ! 1.08 eA-3 Q122 0.995 0.132 0.593 ! 1.06 eA-3 Q123 0.477 0.353 0.876 ! 1.06 eA-3 C124 0.801 0.479 0.316 ! 1.05 eA-3 Q125 0.966 0.247 0.128 ! 1.05 eA-3 Q126 0.591 0.395 0.785 ! 1.05 eA-3 C127 0.076 0.183 0.529 ! 1.02 eA-3 C128 0.759 0.482 0.406 ! 1.00 eA-3 Q129 0.986 0.213 0.185 ! 0.99 eA-3 Q130 0.873 0.404 0.126 ! 0.98 eA-3 Q131 0.617 0.404 0.841 ! 0.96 eA-3 Q132 0.627 0.472-0.007 ! 0.94 eA-3 Q133 0.782 0.416 0.532 ! 0.92 eA-3 C134 0.798 0.471 0.969 ! 0.92 eA-3 C135 0.845 0.474 0.689 ! 0.91 eA-3 Q136 0.702 0.395 0.216 ! 0.87 eA-3 Q137 0.808 0.429 0.495 ! 0.86 eA-3 Q138 0.960 0.267 0.217 ! 0.80 eA-3 C139 0.811 0.452 0.153 ! 0.78 eA-3 Q140 0.857 0.422 0.474 ! 0.77 eA-3 Q141 0.930 0.251 0.245 ! 0.77 eA-3 Q142 0.539 0.413 0.940 ! 0.75 eA-3 Q143 0.136 0.178 0.596 ! 0.74 eA-3 Q144 0.643 0.468 0.181 ! 0.74 eA-3 C145 0.813 0.491 0.654 ! 0.73 eA-3 Q146 0.946 0.449 0.935 ! 0.73 eA-3 Q147 0.096 0.197 0.218 ! 0.72 eA-3 Q148 0.321 0.143 0.160 ! 0.71 eA-3 Q149 0.735 0.188 0.724 ! 0.70 eA-3 C150 0.701 0.486 0.598 ! 0.70 eA-3 Q151 0.747 0.429 0.401 ! 0.69 eA-3 Q152 0.569 0.403 0.029 ! 0.69 eA-3 Q153 0.761 0.393 0.056 ! 0.69 eA-3 Q154 0.669 0.452 0.784 ! 0.69 eA-3 C155 0.867 0.461 0.632 ! 0.68 eA-3 Q156 0.595 0.212 0.879 ! 0.67 eA-3 Q157 0.782 0.432 0.216 ! 0.66 eA-3 Q158 0.145 0.170 0.497 ! 0.65 eA-3 Q159 0.645 0.670 0.497 ! 0.65 eA-3 Q160 0.923 0.450-0.005 ! 0.64 eA-3 Q161 0.616 0.407 0.092 ! 0.64 eA-3 Q162 0.547 0.204 0.678 ! 0.63 eA-3 Q163 0.014 0.437 0.347 ! 0.63 eA-3 Q164 0.765 0.423 0.149 ! 0.62 eA-3 Q165 0.905 0.425 0.042 ! 0.61 eA-3 Q166 0.474 0.201 0.877 ! 0.61 eA-3 Q167 0.982 0.180 0.586 ! 0.61 eA-3 Q168 0.621 0.473 0.911 ! 0.61 eA-3 Q169 0.832 0.198 0.844 ! 0.60 eA-3 Q170 0.543 0.208 0.816 ! 0.60 eA-3 Q171 0.214 0.156 0.626 ! 0.59 eA-3 Q172 0.189 0.162 0.533 ! 0.59 eA-3 Q173 0.898 0.493 0.315 ! 0.59 eA-3 Q174 0.445 0.201 0.780 ! 0.57 eA-3 Q175 0.660 0.502 0.847 ! 0.56 eA-3 Q176 0.146 0.218 0.442 ! 0.56 eA-3 Q177 0.918 0.424 0.692 ! 0.56 eA-3 Q178 0.160 0.189 0.434 ! 0.56 eA-3 C179 0.689 0.383 0.144 ! 0.55 eA-3 Q180 0.702 0.418 0.380 ! 0.55 eA-3 Q181 0.876 0.432 0.351 ! 0.55 eA-3 Q182 0.827 0.400 0.974 ! 0.55 eA-3 Q183 0.331 0.435 0.377 ! 0.54 eA-3 Q184 0.364 0.225 0.434 ! 0.54 eA-3 Q185 0.891 0.459 0.216 ! 0.53 eA-3 Q186 0.065 0.395 0.409 ! 0.53 eA-3 Q187 0.749 0.050 0.217 ! 0.52 eA-3 Q188 0.332 0.212 0.567 ! 0.52 eA-3 Q189 0.707 0.460 0.691 ! 0.52 eA-3 Q190 0.989 0.007 0.280 ! 0.51 eA-3 C191 0.637 0.370 0.033 ! 0.51 eA-3 Q192 0.999 0.138 0.822 ! 0.50 eA-3 Q193 0.082 0.478 0.784 ! 0.50 eA-3 Q194 0.749 0.183 0.659 ! 0.50 eA-3 ) ; _shelx_fab_checksum 15781 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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_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 Ru1 Ru 0.78511(4) 0.19251(2) 0.78459(6) 0.02408(14) Uani 1 1 d . . . . . N1 N 0.8660(3) 0.2416(2) 0.7816(5) 0.0268(12) Uani 1 1 d . . . . . C1 C 0.8998(3) 0.2398(3) 0.6860(7) 0.0260(14) Uani 1 1 d . . . . . C2 C 0.9567(4) 0.2838(3) 0.7187(7) 0.0333(16) Uani 1 1 d . . . . . C3 C 1.0068(4) 0.2977(3) 0.6622(7) 0.0352(17) Uani 1 1 d . . . . . H1 H 1.0084 0.2776 0.5843 0.042 Uiso 1 1 calc R U . . . C4 C 1.0549(4) 0.3409(4) 0.7184(12) 0.061(3) Uani 1 1 d . . . . . H2 H 1.0889 0.3522 0.6778 0.073 Uiso 1 1 calc R U . . . C5 C 1.0535(4) 0.3690(3) 0.8400(8) 0.0345(17) Uani 1 1 d . . . . . H3 H 1.0868 0.3990 0.8790 0.041 Uiso 1 1 calc R U . . . C6 C 1.0053(4) 0.3535(3) 0.8997(7) 0.0347(16) Uani 1 1 d . . . . . H4 H 1.0059 0.3711 0.9815 0.042 Uiso 1 1 calc R U . . . C7 C 0.9548(4) 0.3108(3) 0.8379(7) 0.0298(15) Uani 1 1 d . . . . . C8 C 0.8983(4) 0.2838(3) 0.8766(7) 0.0286(15) Uani 1 1 d . . . . . N2 N 0.8813(3) 0.2989(3) 0.9836(6) 0.0314(13) Uani 1 1 d . . . . . N3 N 0.7823(3) 0.2331(2) 0.9527(6) 0.0268(12) Uani 1 1 d . . . . . C9 C 0.8291(4) 0.2754(3) 1.0208(7) 0.0320(15) Uani 1 1 d . . . . . C10 C 0.8154(4) 0.2893(3) 1.1407(8) 0.0331(16) Uani 1 1 d . . . . . C11 C 0.8480(5) 0.3271(4) 1.2473(8) 0.0418(19) Uani 1 1 d . . . . . H5 H 0.8866 0.3511 1.2460 0.050 Uiso 1 1 calc R U . . . C12 C 0.8230(5) 0.3287(4) 1.3535(9) 0.045(2) Uani 1 1 d . . . . . H6 H 0.8457 0.3531 1.4277 0.055 Uiso 1 1 calc R U . . . C13 C 0.7651(5) 0.2954(4) 1.3548(10) 0.0441(19) Uani 1 1 d . . . . . H7 H 0.7493 0.2972 1.4304 0.053 Uiso 1 1 calc R U . . . C14 C 0.7296(4) 0.2593(3) 1.2476(8) 0.0349(16) Uani 1 1 d . . . . . H8 H 0.6891 0.2377 1.2476 0.042 Uiso 1 1 calc R U . . . C15 C 0.7555(4) 0.2563(3) 1.1419(7) 0.0311(15) Uani 1 1 d . . . . . C16 C 0.7362(4) 0.2202(3) 1.0185(7) 0.0285(15) Uani 1 1 d . . . . . N4 N 0.6822(4) 0.1828(3) 0.9862(7) 0.0259(14) Uani 1 1 d . . . . . N5 N 0.7035(3) 0.1429(2) 0.7899(6) 0.0314(13) Uani 1 1 d . . . . . C17 C 0.6683(4) 0.1472(3) 0.8803(7) 0.0287(14) Uani 1 1 d . . . . . C18 C 0.6106(4) 0.1054(3) 0.8426(7) 0.0310(15) Uani 1 1 d . . . . . C19 C 0.5556(4) 0.0920(4) 0.8969(8) 0.0407(18) Uani 1 1 d . . . . . H9 H 0.5521 0.1120 0.9735 0.049 Uiso 1 1 calc R U . . . C20 C 0.5073(4) 0.0486(4) 0.8340(9) 0.0418(18) Uani 1 1 d . . . . . H10 H 0.4708 0.0386 0.8691 0.050 Uiso 1 1 calc R U . . . C21 C 0.5115(4) 0.0193(4) 0.7199(9) 0.0425(19) Uani 1 1 d . . . . . H11 H 0.4773 -0.0098 0.6791 0.051 Uiso 1 1 calc R U . . . C22 C 0.5638(4) 0.0318(3) 0.6654(8) 0.0331(16) Uani 1 1 d . . . . . H12 H 0.5667 0.0114 0.5888 0.040 Uiso 1 1 calc R U . . . C23 C 0.6127(4) 0.0758(3) 0.7275(7) 0.0309(15) Uani 1 1 d . . . . . C24 C 0.6722(4) 0.1001(3) 0.6933(7) 0.0275(14) Uani 1 1 d . . . . . N6 N 0.6901(3) 0.0853(2) 0.5892(6) 0.0271(12) Uani 1 1 d . . . . . N7 N 0.7877(3) 0.1532(2) 0.6176(6) 0.0262(12) Uani 1 1 d . . . . . C25 C 0.7407(3) 0.1088(3) 0.5520(7) 0.0255(14) Uani 1 1 d . . . . . C26 C 0.7554(4) 0.0944(3) 0.4303(7) 0.0276(15) Uani 1 1 d . . . . . C27 C 0.7212(4) 0.0574(3) 0.3226(7) 0.0278(14) Uani 1 1 d . . . . . H13 H 0.6833 0.0328 0.3253 0.033 Uiso 1 1 calc R U . . . C28 C 0.7441(4) 0.0576(3) 0.2135(8) 0.0369(17) Uani 1 1 d . . . . . H14 H 0.7209 0.0337 0.1389 0.044 Uiso 1 1 calc R U . . . C29 C 0.8012(5) 0.0926(3) 0.2101(8) 0.0352(17) Uani 1 1 d . . . . . H15 H 0.8168 0.0910 0.1343 0.042 Uiso 1 1 calc R U . . . C30 C 0.8354(4) 0.1297(3) 0.3156(8) 0.0328(16) Uani 1 1 d . . . . . H16 H 0.8742 0.1533 0.3131 0.039 Uiso 1 1 calc R U . . . C31 C 0.8114(4) 0.1311(3) 0.4235(7) 0.0280(14) Uani 1 1 d . . . . . C32 C 0.8300(4) 0.1658(3) 0.5466(6) 0.0258(14) Uani 1 1 d . . . . . N8 N 0.8819(4) 0.2060(3) 0.5769(7) 0.0299(15) Uani 1 1 d . . . . . N9 N 0.7164(3) 0.2550(2) 0.6704(6) 0.0274(12) Uani 1 1 d . . . . . C33 C 0.7262(4) 0.3144(3) 0.6920(8) 0.0340(16) Uani 1 1 d . . . . . H17 H 0.7642 0.3275 0.7656 0.041 Uiso 1 1 calc R U . . . C34 C 0.6829(5) 0.3563(3) 0.6107(9) 0.0436(19) Uani 1 1 d . . . . . H18 H 0.6914 0.3973 0.6293 0.052 Uiso 1 1 calc R U . . . C35 C 0.6289(4) 0.3393(3) 0.5058(8) 0.0380(17) Uani 1 1 d . . . . . C36 C 0.6165(4) 0.2794(3) 0.4784(9) 0.0372(17) Uani 1 1 d . . . . . H19 H 0.5792 0.2662 0.4038 0.045 Uiso 1 1 calc R U . . . C37 C 0.6614(4) 0.2393(3) 0.5660(7) 0.0333(16) Uani 1 1 d . . . . . H20 H 0.6522 0.1982 0.5503 0.040 Uiso 1 1 calc R U . . . C38 C 0.5845(5) 0.3815(4) 0.4037(9) 0.045(2) Uani 1 1 d . . . . . F1 F 0.6103(4) 0.3933(4) 0.3121(7) 0.094(3) Uani 1 1 d . . . . . F2 F 0.5777(3) 0.4342(2) 0.4671(7) 0.0703(18) Uani 1 1 d . . . . . F3 F 0.5202(3) 0.3634(2) 0.3485(6) 0.0672(17) Uani 1 1 d . . . . . N10 N 0.8532(3) 0.1293(2) 0.9006(5) 0.0251(12) Uani 1 1 d . . . . . C39 C 0.8421(4) 0.0715(3) 0.8703(7) 0.0316(15) Uani 1 1 d . . . . . H21 H 0.8039 0.0606 0.7947 0.038 Uiso 1 1 calc R U . . . C40 C 0.8842(4) 0.0270(3) 0.9456(7) 0.0312(15) Uani 1 1 d . . . . . H22 H 0.8752 -0.0135 0.9219 0.037 Uiso 1 1 calc R U . . . C41 C 0.9399(4) 0.0432(3) 1.0564(8) 0.0392(18) Uani 1 1 d . . . . . C42 C 0.9520(4) 0.1029(3) 1.0868(8) 0.0343(16) Uani 1 1 d . . . . . H23 H 0.9899 0.1155 1.1612 0.041 Uiso 1 1 calc R U . . . C43 C 0.9072(4) 0.1433(3) 1.0056(7) 0.0326(15) Uani 1 1 d . . . . . H24 H 0.9155 0.1842 1.0263 0.039 Uiso 1 1 calc R U . . . C44 C 0.9850(6) -0.0066(4) 1.1422(9) 0.056(3) Uani 1 1 d . . . . . F4 F 1.0026(5) -0.0447(3) 1.0672(8) 0.105(3) Uani 1 1 d . . . . . F5 F 0.9514(5) -0.0359(4) 1.2011(10) 0.118(4) Uani 1 1 d . . . . . F6 F 1.0431(5) 0.0144(3) 1.2184(10) 0.123(4) 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 Ru1 0.0304(2) 0.01576(19) 0.0187(2) 0.00014(19) -0.00286(15) -0.0021(2) N1 0.034(3) 0.019(2) 0.015(3) 0.001(2) -0.010(2) -0.002(2) C1 0.025(3) 0.023(3) 0.021(3) 0.004(3) -0.006(3) 0.001(2) C2 0.045(4) 0.025(3) 0.024(4) 0.012(3) 0.003(3) 0.005(3) C3 0.031(3) 0.036(4) 0.024(4) -0.013(3) -0.012(3) -0.006(3) C4 0.031(4) 0.049(5) 0.098(8) 0.038(5) 0.015(5) -0.005(4) C5 0.030(3) 0.027(3) 0.029(4) -0.001(3) -0.015(3) -0.011(3) C6 0.040(4) 0.027(3) 0.024(4) 0.000(3) -0.009(3) 0.000(3) C7 0.029(3) 0.026(3) 0.026(4) -0.004(3) -0.003(3) -0.003(3) C8 0.037(4) 0.019(3) 0.018(3) 0.000(2) -0.009(3) -0.002(3) N2 0.037(3) 0.022(3) 0.027(3) 0.002(2) -0.001(3) 0.004(2) N3 0.032(3) 0.019(3) 0.022(3) -0.001(2) -0.001(2) 0.001(2) C9 0.042(4) 0.025(3) 0.025(4) -0.004(3) 0.004(3) 0.000(3) C10 0.045(4) 0.020(3) 0.030(4) -0.001(3) 0.004(3) -0.002(3) C11 0.053(5) 0.039(4) 0.025(4) -0.009(3) 0.001(4) -0.005(4) C12 0.060(5) 0.034(4) 0.033(4) -0.010(3) 0.002(4) -0.007(4) C13 0.045(5) 0.049(5) 0.032(5) -0.007(4) 0.004(4) 0.004(4) C14 0.039(4) 0.032(4) 0.031(4) -0.002(3) 0.008(3) 0.002(3) C15 0.039(4) 0.018(3) 0.025(3) 0.001(3) -0.006(3) -0.001(3) C16 0.039(4) 0.021(3) 0.017(3) 0.001(2) -0.004(3) 0.002(3) N4 0.026(3) 0.025(3) 0.018(3) -0.003(3) -0.006(2) -0.009(3) N5 0.040(3) 0.021(3) 0.025(3) 0.004(2) -0.001(3) 0.005(2) C17 0.032(3) 0.029(3) 0.019(3) 0.008(3) -0.001(3) 0.003(3) C18 0.031(3) 0.020(3) 0.031(4) 0.003(3) -0.004(3) 0.000(3) C19 0.044(4) 0.043(5) 0.032(4) 0.002(3) 0.008(4) -0.007(3) C20 0.044(4) 0.037(4) 0.037(4) 0.003(3) 0.001(3) -0.011(3) C21 0.040(4) 0.040(4) 0.038(4) 0.006(3) -0.001(4) -0.005(3) C22 0.033(4) 0.018(3) 0.037(4) 0.006(3) -0.005(3) 0.002(3) C23 0.032(3) 0.022(3) 0.028(4) 0.009(3) -0.006(3) 0.000(3) C24 0.030(3) 0.017(3) 0.030(4) 0.002(3) 0.000(3) 0.002(2) N6 0.027(3) 0.019(3) 0.022(3) 0.001(2) -0.010(2) -0.003(2) N7 0.024(3) 0.016(2) 0.029(3) 0.003(2) -0.005(2) -0.002(2) C25 0.033(3) 0.012(3) 0.021(3) 0.002(2) -0.007(3) 0.003(2) C26 0.033(3) 0.016(3) 0.020(3) 0.003(2) -0.012(3) 0.006(2) C27 0.034(3) 0.012(3) 0.030(4) -0.001(2) -0.001(3) 0.004(2) C28 0.048(4) 0.022(3) 0.032(4) -0.008(3) 0.001(3) 0.004(3) C29 0.061(5) 0.019(3) 0.020(4) 0.002(3) 0.003(3) 0.006(3) C30 0.037(4) 0.017(3) 0.034(4) 0.005(3) -0.004(3) 0.003(3) C31 0.034(3) 0.020(3) 0.021(3) 0.000(3) -0.005(3) 0.004(3) C32 0.036(4) 0.024(3) 0.014(3) -0.003(2) 0.004(3) 0.002(3) N8 0.035(4) 0.017(3) 0.027(3) 0.010(3) -0.005(3) 0.008(3) N9 0.034(3) 0.018(3) 0.026(3) 0.000(2) 0.003(2) -0.001(2) C33 0.044(4) 0.016(3) 0.035(4) 0.002(3) 0.003(4) 0.002(3) C34 0.059(5) 0.028(4) 0.040(5) 0.010(3) 0.010(4) 0.012(3) C35 0.051(5) 0.027(4) 0.035(4) 0.008(3) 0.012(4) 0.013(3) C36 0.038(4) 0.026(4) 0.038(4) 0.006(3) -0.002(3) 0.002(3) C37 0.050(4) 0.017(3) 0.027(4) 0.002(3) 0.003(3) 0.008(3) C38 0.050(5) 0.036(4) 0.041(5) 0.013(4) 0.003(4) 0.022(4) F1 0.116(6) 0.099(5) 0.073(5) 0.059(4) 0.040(4) 0.064(4) F2 0.082(4) 0.027(2) 0.082(4) 0.007(2) -0.003(3) 0.022(2) F3 0.070(4) 0.052(3) 0.051(3) 0.005(2) -0.021(3) 0.023(3) N10 0.031(3) 0.018(3) 0.020(3) 0.003(2) -0.002(2) -0.004(2) C39 0.038(4) 0.030(4) 0.025(4) 0.006(3) 0.008(3) 0.009(3) C40 0.039(4) 0.021(3) 0.025(3) -0.001(3) 0.000(3) 0.000(3) C41 0.035(4) 0.032(4) 0.038(4) 0.014(3) -0.007(3) 0.009(3) C42 0.039(4) 0.027(3) 0.026(4) 0.000(3) -0.005(3) 0.001(3) C43 0.030(3) 0.031(4) 0.028(4) -0.001(3) -0.003(3) -0.005(3) C44 0.078(6) 0.041(5) 0.028(4) 0.011(4) -0.014(4) 0.018(5) F4 0.122(6) 0.077(5) 0.085(5) 0.015(4) -0.011(5) 0.065(5) F5 0.121(6) 0.108(6) 0.134(7) 0.104(6) 0.054(6) 0.062(5) F6 0.116(6) 0.055(4) 0.121(7) 0.017(4) -0.075(6) 0.023(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 '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 N1 Ru1 N7 89.0(2) . . ? N1 Ru1 N5 179.3(3) . . ? N7 Ru1 N5 91.6(2) . . ? N1 Ru1 N3 90.7(2) . . ? N7 Ru1 N3 179.4(2) . . ? N5 Ru1 N3 88.7(2) . . ? N1 Ru1 N9 90.6(2) . . ? N7 Ru1 N9 89.1(2) . . ? N5 Ru1 N9 89.7(2) . . ? N3 Ru1 N9 90.4(2) . . ? N1 Ru1 N10 90.1(2) . . ? N7 Ru1 N10 91.3(2) . . ? N5 Ru1 N10 89.6(2) . . ? N3 Ru1 N10 89.2(2) . . ? N9 Ru1 N10 179.2(3) . . ? C1 N1 C8 109.0(6) . . ? C1 N1 Ru1 126.1(4) . . ? C8 N1 Ru1 124.9(5) . . ? N8 C1 N1 126.1(6) . . ? N8 C1 C2 124.4(7) . . ? N1 C1 C2 109.4(6) . . ? C3 C2 C7 121.7(7) . . ? C3 C2 C1 133.0(7) . . ? C7 C2 C1 105.2(6) . . ? C2 C3 C4 119.5(8) . . ? C3 C4 C5 119.3(8) . . ? C6 C5 C4 121.3(6) . . ? C5 C6 C7 118.5(7) . . ? C6 C7 C2 119.6(7) . . ? C6 C7 C8 132.0(7) . . ? C2 C7 C8 108.4(6) . . ? N2 C8 N1 127.3(7) . . ? N2 C8 C7 124.6(6) . . ? N1 C8 C7 108.1(6) . . ? C8 N2 C9 125.9(6) . . ? C16 N3 C9 110.2(6) . . ? C16 N3 Ru1 124.8(4) . . ? C9 N3 Ru1 125.0(5) . . ? N2 C9 N3 126.1(7) . . ? N2 C9 C10 124.5(7) . . ? N3 C9 C10 109.3(6) . . ? C11 C10 C9 133.1(8) . . ? C11 C10 C15 119.6(8) . . ? C9 C10 C15 107.2(7) . . ? C12 C11 C10 118.6(8) . . ? C11 C12 C13 121.3(8) . . ? C12 C13 C14 121.5(9) . . ? C15 C14 C13 117.5(8) . . ? C14 C15 C10 121.3(7) . . ? C14 C15 C16 133.0(7) . . ? C10 C15 C16 105.5(7) . . ? N4 C16 N3 129.7(7) . . ? N4 C16 C15 122.6(7) . . ? N3 C16 C15 107.7(6) . . ? C16 N4 C17 122.4(7) . . ? C17 N5 C24 110.4(6) . . ? C17 N5 Ru1 126.4(5) . . ? C24 N5 Ru1 123.2(5) . . ? N4 C17 N5 127.9(7) . . ? N4 C17 C18 124.1(7) . . ? N5 C17 C18 108.1(6) . . ? C23 C18 C19 119.2(6) . . ? C23 C18 C17 107.9(6) . . ? C19 C18 C17 132.9(7) . . ? C20 C19 C18 117.9(8) . . ? C19 C20 C21 121.4(8) . . ? C22 C21 C20 121.7(8) . . ? C21 C22 C23 117.5(8) . . ? C18 C23 C22 122.3(7) . . ? C18 C23 C24 106.8(6) . . ? C22 C23 C24 130.9(7) . . ? N6 C24 N5 127.7(6) . . ? N6 C24 C23 125.4(6) . . ? N5 C24 C23 106.9(6) . . ? C24 N6 C25 126.6(6) . . ? C32 N7 C25 108.9(6) . . ? C32 N7 Ru1 127.3(4) . . ? C25 N7 Ru1 123.7(5) . . ? N6 C25 N7 127.3(6) . . ? N6 C25 C26 124.9(6) . . ? N7 C25 C26 107.8(6) . . ? C27 C26 C31 119.8(7) . . ? C27 C26 C25 132.2(7) . . ? C31 C26 C25 107.7(6) . . ? C28 C27 C26 118.2(7) . . ? C27 C28 C29 121.2(7) . . ? C30 C29 C28 121.3(8) . . ? C31 C30 C29 117.8(7) . . ? C30 C31 C26 121.5(6) . . ? C30 C31 C32 133.9(7) . . ? C26 C31 C32 104.5(6) . . ? N7 C32 N8 126.6(6) . . ? N7 C32 C31 111.0(6) . . ? N8 C32 C31 122.3(7) . . ? C1 N8 C32 124.7(7) . . ? C37 N9 C33 115.8(6) . . ? C37 N9 Ru1 121.7(4) . . ? C33 N9 Ru1 122.4(5) . . ? N9 C33 C34 122.4(7) . . ? C35 C34 C33 120.4(8) . . ? C34 C35 C36 119.8(7) . . ? C34 C35 C38 123.8(7) . . ? C36 C35 C38 116.0(8) . . ? C35 C36 C37 117.0(7) . . ? N9 C37 C36 124.5(6) . . ? F1 C38 F3 108.1(8) . . ? F1 C38 F2 108.4(8) . . ? F3 C38 F2 104.4(7) . . ? F1 C38 C35 112.9(7) . . ? F3 C38 C35 113.8(7) . . ? F2 C38 C35 108.7(7) . . ? C43 N10 C39 117.6(6) . . ? C43 N10 Ru1 122.8(5) . . ? C39 N10 Ru1 119.5(4) . . ? N10 C39 C40 122.5(7) . . ? C39 C40 C41 118.5(7) . . ? C42 C41 C40 119.1(6) . . ? C42 C41 C44 122.8(7) . . ? C40 C41 C44 118.1(7) . . ? C43 C42 C41 117.7(7) . . ? N10 C43 C42 124.6(7) . . ? F5 C44 F6 114.3(10) . . ? F5 C44 F4 104.6(10) . . ? F6 C44 F4 105.2(10) . . ? F5 C44 C41 111.7(9) . . ? F6 C44 C41 110.4(8) . . ? F4 C44 C41 110.3(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 Ru1 N1 1.977(6) . ? Ru1 N7 1.993(6) . ? Ru1 N5 2.001(6) . ? Ru1 N3 2.017(6) . ? Ru1 N9 2.075(6) . ? Ru1 N10 2.088(5) . ? N1 C1 1.385(10) . ? N1 C8 1.388(9) . ? C1 N8 1.335(10) . ? C1 C2 1.472(10) . ? C2 C3 1.360(12) . ? C2 C7 1.412(11) . ? C3 C4 1.371(12) . ? C4 C5 1.444(15) . ? C5 C6 1.359(12) . ? C6 C7 1.404(10) . ? C7 C8 1.457(11) . ? C8 N2 1.327(10) . ? N2 C9 1.340(10) . ? N3 C16 1.356(10) . ? N3 C9 1.375(9) . ? C9 C10 1.416(12) . ? C10 C11 1.401(11) . ? C10 C15 1.422(11) . ? C11 C12 1.369(13) . ? C12 C13 1.390(14) . ? C13 C14 1.397(12) . ? C14 C15 1.377(12) . ? C15 C16 1.484(10) . ? C16 N4 1.331(10) . ? N4 C17 1.336(10) . ? N5 C17 1.361(10) . ? N5 C24 1.404(9) . ? C17 C18 1.449(10) . ? C18 C23 1.403(11) . ? C18 C19 1.430(12) . ? C19 C20 1.391(11) . ? C20 C21 1.401(13) . ? C21 C22 1.380(12) . ? C22 C23 1.407(10) . ? C23 C24 1.462(10) . ? C24 N6 1.306(10) . ? N6 C25 1.311(9) . ? N7 C32 1.331(9) . ? N7 C25 1.403(8) . ? C25 C26 1.446(11) . ? C26 C27 1.406(10) . ? C26 C31 1.418(10) . ? C27 C28 1.371(11) . ? C28 C29 1.403(12) . ? C29 C30 1.392(10) . ? C30 C31 1.374(11) . ? C31 C32 1.465(9) . ? C32 N8 1.343(10) . ? N9 C37 1.342(10) . ? N9 C33 1.363(9) . ? C33 C34 1.387(11) . ? C34 C35 1.340(12) . ? C35 C36 1.387(11) . ? C35 C38 1.505(10) . ? C36 C37 1.402(10) . ? C38 F1 1.264(11) . ? C38 F3 1.306(11) . ? C38 F2 1.393(10) . ? N10 C43 1.324(9) . ? N10 C39 1.344(9) . ? C39 C40 1.391(10) . ? C40 C41 1.392(11) . ? C41 C42 1.388(11) . ? C41 C44 1.547(10) . ? C42 C43 1.376(10) . ? C44 F5 1.245(13) . ? C44 F6 1.284(12) . ? C44 F4 1.293(13) . ? 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 C8 N1 C1 N8 -177.6(6) . . . . ? Ru1 N1 C1 N8 2.6(9) . . . . ? C8 N1 C1 C2 -0.9(7) . . . . ? Ru1 N1 C1 C2 179.3(4) . . . . ? N8 C1 C2 C3 -6.8(12) . . . . ? N1 C1 C2 C3 176.4(7) . . . . ? N8 C1 C2 C7 177.2(6) . . . . ? N1 C1 C2 C7 0.5(7) . . . . ? C7 C2 C3 C4 -3.0(11) . . . . ? C1 C2 C3 C4 -178.4(7) . . . . ? C2 C3 C4 C5 2.7(12) . . . . ? C3 C4 C5 C6 0.0(12) . . . . ? C4 C5 C6 C7 -2.4(11) . . . . ? C5 C6 C7 C2 2.2(10) . . . . ? C5 C6 C7 C8 178.2(7) . . . . ? C3 C2 C7 C6 0.5(11) . . . . ? C1 C2 C7 C6 177.1(6) . . . . ? C3 C2 C7 C8 -176.4(7) . . . . ? C1 C2 C7 C8 0.1(7) . . . . ? C1 N1 C8 N2 179.7(6) . . . . ? Ru1 N1 C8 N2 -0.4(9) . . . . ? C1 N1 C8 C7 1.0(7) . . . . ? Ru1 N1 C8 C7 -179.2(4) . . . . ? C6 C7 C8 N2 4.1(12) . . . . ? C2 C7 C8 N2 -179.5(6) . . . . ? C6 C7 C8 N1 -177.1(7) . . . . ? C2 C7 C8 N1 -0.7(7) . . . . ? N1 C8 N2 C9 0.5(11) . . . . ? C7 C8 N2 C9 179.1(7) . . . . ? C8 N2 C9 N3 -2.5(11) . . . . ? C8 N2 C9 C10 175.2(7) . . . . ? C16 N3 C9 N2 -179.3(7) . . . . ? Ru1 N3 C9 N2 3.9(10) . . . . ? C16 N3 C9 C10 2.8(8) . . . . ? Ru1 N3 C9 C10 -174.0(4) . . . . ? N2 C9 C10 C11 -0.5(14) . . . . ? N3 C9 C10 C11 177.4(8) . . . . ? N2 C9 C10 C15 178.9(7) . . . . ? N3 C9 C10 C15 -3.1(8) . . . . ? C9 C10 C11 C12 -177.2(8) . . . . ? C15 C10 C11 C12 3.3(12) . . . . ? C10 C11 C12 C13 -2.2(13) . . . . ? C11 C12 C13 C14 -0.6(14) . . . . ? C12 C13 C14 C15 2.2(13) . . . . ? C13 C14 C15 C10 -1.0(11) . . . . ? C13 C14 C15 C16 174.3(7) . . . . ? C11 C10 C15 C14 -1.7(11) . . . . ? C9 C10 C15 C14 178.7(7) . . . . ? C11 C10 C15 C16 -178.2(7) . . . . ? C9 C10 C15 C16 2.2(8) . . . . ? C9 N3 C16 N4 178.7(7) . . . . ? Ru1 N3 C16 N4 -4.5(10) . . . . ? C9 N3 C16 C15 -1.3(7) . . . . ? Ru1 N3 C16 C15 175.5(4) . . . . ? C14 C15 C16 N4 3.5(12) . . . . ? C10 C15 C16 N4 179.4(6) . . . . ? C14 C15 C16 N3 -176.5(8) . . . . ? C10 C15 C16 N3 -0.6(7) . . . . ? N3 C16 N4 C17 5.1(12) . . . . ? C15 C16 N4 C17 -174.9(6) . . . . ? C16 N4 C17 N5 -0.9(11) . . . . ? C16 N4 C17 C18 179.3(6) . . . . ? C24 N5 C17 N4 180.0(7) . . . . ? Ru1 N5 C17 N4 -3.2(10) . . . . ? C24 N5 C17 C18 -0.2(7) . . . . ? Ru1 N5 C17 C18 176.6(4) . . . . ? N4 C17 C18 C23 -179.7(6) . . . . ? N5 C17 C18 C23 0.4(7) . . . . ? N4 C17 C18 C19 2.1(12) . . . . ? N5 C17 C18 C19 -177.7(7) . . . . ? C23 C18 C19 C20 1.5(11) . . . . ? C17 C18 C19 C20 179.5(7) . . . . ? C18 C19 C20 C21 -0.8(12) . . . . ? C19 C20 C21 C22 0.6(13) . . . . ? C20 C21 C22 C23 -1.0(11) . . . . ? C19 C18 C23 C22 -2.0(10) . . . . ? C17 C18 C23 C22 179.5(6) . . . . ? C19 C18 C23 C24 178.0(6) . . . . ? C17 C18 C23 C24 -0.5(7) . . . . ? C21 C22 C23 C18 1.7(10) . . . . ? C21 C22 C23 C24 -178.3(7) . . . . ? C17 N5 C24 N6 177.6(6) . . . . ? Ru1 N5 C24 N6 0.6(9) . . . . ? C17 N5 C24 C23 -0.1(7) . . . . ? Ru1 N5 C24 C23 -177.1(4) . . . . ? C18 C23 C24 N6 -177.4(6) . . . . ? C22 C23 C24 N6 2.6(11) . . . . ? C18 C23 C24 N5 0.4(7) . . . . ? C22 C23 C24 N5 -179.6(6) . . . . ? N5 C24 N6 C25 -1.6(10) . . . . ? C23 C24 N6 C25 175.7(6) . . . . ? C24 N6 C25 N7 2.2(10) . . . . ? C24 N6 C25 C26 -174.9(6) . . . . ? C32 N7 C25 N6 -178.6(6) . . . . ? Ru1 N7 C25 N6 -1.8(9) . . . . ? C32 N7 C25 C26 -1.1(7) . . . . ? Ru1 N7 C25 C26 175.8(4) . . . . ? N6 C25 C26 C27 3.8(11) . . . . ? N7 C25 C26 C27 -173.8(6) . . . . ? N6 C25 C26 C31 177.1(6) . . . . ? N7 C25 C26 C31 -0.5(7) . . . . ? C31 C26 C27 C28 0.6(9) . . . . ? C25 C26 C27 C28 173.3(6) . . . . ? C26 C27 C28 C29 1.6(10) . . . . ? C27 C28 C29 C30 -2.0(11) . . . . ? C28 C29 C30 C31 -0.1(10) . . . . ? C29 C30 C31 C26 2.5(9) . . . . ? C29 C30 C31 C32 -175.8(7) . . . . ? C27 C26 C31 C30 -2.8(9) . . . . ? C25 C26 C31 C30 -177.0(6) . . . . ? C27 C26 C31 C32 176.0(6) . . . . ? C25 C26 C31 C32 1.7(6) . . . . ? C25 N7 C32 N8 180.0(6) . . . . ? Ru1 N7 C32 N8 3.2(10) . . . . ? C25 N7 C32 C31 2.3(7) . . . . ? Ru1 N7 C32 C31 -174.5(4) . . . . ? C30 C31 C32 N7 176.0(7) . . . . ? C26 C31 C32 N7 -2.5(7) . . . . ? C30 C31 C32 N8 -1.8(12) . . . . ? C26 C31 C32 N8 179.7(6) . . . . ? N1 C1 N8 C32 -3.8(11) . . . . ? C2 C1 N8 C32 180.0(6) . . . . ? N7 C32 N8 C1 0.7(11) . . . . ? C31 C32 N8 C1 178.2(6) . . . . ? C37 N9 C33 C34 -0.8(12) . . . . ? Ru1 N9 C33 C34 175.8(6) . . . . ? N9 C33 C34 C35 -0.2(13) . . . . ? C33 C34 C35 C36 -0.1(13) . . . . ? C33 C34 C35 C38 -172.7(8) . . . . ? C34 C35 C36 C37 1.3(12) . . . . ? C38 C35 C36 C37 174.5(8) . . . . ? C33 N9 C37 C36 2.2(12) . . . . ? Ru1 N9 C37 C36 -174.5(6) . . . . ? C35 C36 C37 N9 -2.5(13) . . . . ? C34 C35 C38 F1 85.3(11) . . . . ? C36 C35 C38 F1 -87.6(11) . . . . ? C34 C35 C38 F3 -150.9(9) . . . . ? C36 C35 C38 F3 36.2(11) . . . . ? C34 C35 C38 F2 -35.0(12) . . . . ? C36 C35 C38 F2 152.1(8) . . . . ? C43 N10 C39 C40 0.8(11) . . . . ? Ru1 N10 C39 C40 -178.2(6) . . . . ? N10 C39 C40 C41 0.1(11) . . . . ? C39 C40 C41 C42 -0.9(12) . . . . ? C39 C40 C41 C44 178.0(8) . . . . ? C40 C41 C42 C43 0.7(13) . . . . ? C44 C41 C42 C43 -178.1(9) . . . . ? C39 N10 C43 C42 -1.0(12) . . . . ? Ru1 N10 C43 C42 178.0(6) . . . . ? C41 C42 C43 N10 0.2(13) . . . . ? C42 C41 C44 F5 111.1(11) . . . . ? C40 C41 C44 F5 -67.7(12) . . . . ? C42 C41 C44 F6 -17.3(15) . . . . ? C40 C41 C44 F6 163.9(10) . . . . ? C42 C41 C44 F4 -133.0(10) . . . . ? C40 C41 C44 F4 48.1(13) . . . . ? 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 0.187 1.000 0.061 570 212 ' ' 2 0.687 0.500 0.061 570 212 ' '