#------------------------------------------------------------------------------ #$Date: 2019-12-13 10:28:21 +0200 (Fri, 13 Dec 2019) $ #$Revision: 245047 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556548.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_1556548 loop_ _publ_author_name 'Van de Watering, F.F.' 'Heijtbrink, N.' 'Van der Vlugt, J.I.' 'Dzik, W.I.' 'De Bruin, B.' 'Reek, J.N.H.' _publ_section_title ; 3-Methylindole-Based Tripodal Tetraphosphine Ruthenium Complexes in N2 Coordination and Reduction and Formic Acid Dehydrogenation ; _journal_name_full Inorganics _journal_page_first 73 _journal_paper_doi 10.3390/inorganics5040073 _journal_volume 5 _journal_year 2017 _chemical_formula_sum 'C69 H45 Cl2 F18 N3 P4 Ru' _chemical_formula_weight 1553.93 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 93.631(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.594(3) _cell_length_b 27.753(4) _cell_length_c 23.938(3) _cell_measurement_reflns_used 5093 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.0081 _cell_measurement_theta_min 2.5632 _cell_volume 14317(3) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.964 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_device_type 'Bruker D8 Quest ECO PHOTON 50' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0965 _diffrn_reflns_av_unetI/netI 0.1337 _diffrn_reflns_Laue_measured_fraction_full 0.964 _diffrn_reflns_Laue_measured_fraction_max 0.964 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 27253 _diffrn_reflns_point_group_measured_fraction_full 0.964 _diffrn_reflns_point_group_measured_fraction_max 0.964 _diffrn_reflns_theta_full 25.135 _diffrn_reflns_theta_max 25.135 _diffrn_reflns_theta_min 2.396 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.472 _exptl_absorpt_correction_T_max 0.93 _exptl_absorpt_correction_T_min 0.65 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/5 (Bruker AXS Inc.)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.442 _exptl_crystal_description plate _exptl_crystal_F_000 6240 _exptl_crystal_size_max 0.191 _exptl_crystal_size_mid 0.094 _exptl_crystal_size_min 0.047 _refine_diff_density_max 0.878 _refine_diff_density_min -0.947 _refine_diff_density_rms 0.117 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 877 _refine_ls_number_reflns 12329 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.1275 _refine_ls_R_factor_gt 0.0715 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1777 _refine_ls_wR_factor_ref 0.1975 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7365 _reflns_number_total 12332 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file FF401_2_0m_a_sq.cif _cod_data_source_block FF401_2_0m_a_sq _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1556548 _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 0.854 _shelx_estimated_absorpt_t_max 0.927 _shelx_res_file ; FF401_2_0m_a_sq.res created by SHELXL-2014/7 TITL FF401_2_0m_a.res in C2/c CELL 0.71073 21.5935 27.7533 23.9377 90.000 93.631 90.000 ZERR 8.000 0.0028 0.0037 0.0030 0.000 0.003 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H N F P Cl Ru UNIT 552 360 24 144 32 16 8 L.S. 5 0 95 BOND $H FMAP 2 PLAN 20 SIZE 0.162 0.302 0.345 ABIN OMIT 8 2 9 OMIT 1 3 0 OMIT -6 12 3 OMIT -7 13 6 ACTA TEMP -123.150 WGHT 0.100000 FVAR 0.11983 RU1 7 0.251642 0.487741 0.487322 11.00000 0.01478 0.01512 = 0.01530 0.00003 0.00020 -0.00199 CL2 6 0.178453 0.473705 0.559668 11.00000 0.01983 0.02321 = 0.02029 0.00007 0.00138 -0.00421 CL1 6 0.344056 0.488553 0.554818 11.00000 0.02199 0.02993 = 0.02196 -0.00133 -0.00281 -0.00370 P4 5 0.172362 0.479568 0.425521 11.00000 0.01415 0.01797 = 0.01596 0.00009 0.00058 -0.00012 P1 5 0.255684 0.404574 0.488525 11.00000 0.01813 0.01596 = 0.01892 0.00094 0.00003 -0.00060 P2 5 0.209845 0.564914 0.498164 11.00000 0.01838 0.01421 = 0.01958 -0.00117 0.00139 -0.00327 P3 5 0.308998 0.504702 0.415180 11.00000 0.01442 0.02459 = 0.01600 -0.00007 -0.00068 -0.00351 N3 3 0.260991 0.501863 0.354687 11.00000 0.01735 0.02778 = 0.01512 0.00275 -0.00475 -0.00184 F2 4 0.215306 0.594136 0.778547 11.00000 0.12548 0.04231 = 0.02458 0.00392 0.01621 -0.01175 N1 3 0.187267 0.385585 0.456299 11.00000 0.01832 0.01645 = 0.01742 0.00297 -0.00090 0.00540 F13 4 0.575229 0.383533 0.384693 11.00000 0.02713 0.11727 = 0.06605 -0.00238 0.00087 0.03655 N2 3 0.133431 0.559096 0.474026 11.00000 0.01230 0.01875 = 0.02411 -0.00172 0.00617 -0.00357 F3 4 0.195786 0.664716 0.752156 11.00000 0.14143 0.05133 = 0.03922 -0.02042 -0.01181 0.04107 F14 4 0.525905 0.362091 0.308632 11.00000 0.04938 0.11164 = 0.08586 -0.04307 0.00678 0.03742 F15 4 0.570040 0.429165 0.313179 11.00000 0.05092 0.10093 = 0.12214 0.04492 0.05410 0.02369 C33 1 0.276896 0.605245 0.653922 11.00000 0.02772 0.02958 = 0.01907 -0.00655 -0.00288 -0.00315 AFIX 43 H33 2 0.316809 0.611682 0.671306 11.00000 -1.20000 AFIX 0 C23 1 0.211000 0.529395 0.211888 11.00000 0.03989 0.02682 = 0.01754 0.00409 -0.00360 0.00506 AFIX 43 H23 2 0.172201 0.533965 0.191590 11.00000 -1.20000 AFIX 0 F1 4 0.287869 0.640882 0.759219 11.00000 0.07055 0.15993 = 0.03845 -0.04510 0.00319 -0.03666 C27 1 0.271531 0.513028 0.299268 11.00000 0.02678 0.01566 = 0.01509 -0.00253 -0.00330 0.00034 C24 1 0.264344 0.531551 0.185715 11.00000 0.04469 0.03559 = 0.02009 0.00440 -0.00127 0.00132 AFIX 43 H24 2 0.262929 0.538372 0.146765 11.00000 -1.20000 AFIX 0 C34 1 0.269986 0.590070 0.597594 11.00000 0.02832 0.02481 = 0.02124 -0.00282 0.00866 -0.00187 AFIX 43 H34 2 0.305682 0.584658 0.577208 11.00000 -1.20000 AFIX 0 C11 1 0.112324 0.388929 0.384372 11.00000 0.01755 0.03027 = 0.01991 -0.00038 0.00047 -0.00106 C20 1 0.165932 0.513880 0.308787 11.00000 0.02354 0.02033 = 0.02422 -0.00276 0.00057 -0.00304 C22 1 0.213765 0.520144 0.270536 11.00000 0.02970 0.01604 = 0.02039 -0.00071 0.00128 -0.00267 C28 1 0.211558 0.583054 0.571982 11.00000 0.02534 0.01660 = 0.02291 -0.00542 -0.00165 -0.00169 C19 1 0.195043 0.502236 0.358982 11.00000 0.01417 0.01356 = 0.02292 -0.00581 0.00278 0.00038 C49 1 0.313338 0.369067 0.454147 11.00000 0.01811 0.01808 = 0.02488 0.00330 0.00284 -0.00243 C18 1 0.166786 0.338021 0.445742 11.00000 0.01655 0.02739 = 0.01994 0.00067 -0.00146 -0.00129 C10 1 0.151749 0.416695 0.417892 11.00000 0.02614 0.01842 = 0.01911 -0.00079 0.00747 0.00230 F11 4 0.504767 0.283596 0.405239 11.00000 0.04847 0.11869 = 0.15337 -0.00793 0.03683 0.03833 C42 1 0.255080 0.376224 0.557526 11.00000 0.04261 0.01271 = 0.02053 -0.00250 0.00441 0.00590 C21 1 0.099012 0.522390 0.293717 11.00000 0.03163 0.03542 = 0.03808 0.01275 -0.00608 0.00340 AFIX 137 H21A 2 0.083551 0.497753 0.267018 11.00000 -1.50000 H21B 2 0.093600 0.554345 0.276683 11.00000 -1.50000 H21C 2 0.075750 0.520683 0.327510 11.00000 -1.50000 AFIX 0 C57 1 0.370639 0.434543 0.355205 11.00000 0.02416 0.02820 = 0.02480 -0.00292 -0.00181 -0.00204 AFIX 43 H57 2 0.330861 0.426964 0.338257 11.00000 -1.20000 AFIX 0 C31 1 0.224429 0.610471 0.682977 11.00000 0.04308 0.01372 = 0.02431 -0.00706 0.00340 -0.00319 C29 1 0.159457 0.587203 0.603128 11.00000 0.02576 0.03023 = 0.02620 0.00075 0.00685 -0.00256 AFIX 43 H29 2 0.119296 0.580676 0.586324 11.00000 -1.20000 AFIX 0 C35 1 0.225152 0.621489 0.462302 11.00000 0.03043 0.02064 = 0.02593 -0.00043 0.00375 0.00216 C58 1 0.422778 0.410420 0.338201 11.00000 0.02787 0.02846 = 0.03109 -0.00109 0.00937 0.00348 AFIX 43 H58 2 0.418796 0.386069 0.310313 11.00000 -1.20000 AFIX 0 C9 1 0.084201 0.590251 0.480818 11.00000 0.01717 0.01792 = 0.03120 0.00452 0.00542 0.00357 C13 1 0.120038 0.340040 0.400549 11.00000 0.01938 0.02105 = 0.03138 -0.00510 0.00404 -0.00438 C4 1 0.029853 0.566556 0.461036 11.00000 0.02207 0.02380 = 0.03041 0.00081 0.00552 0.00195 C2 1 0.046700 0.521429 0.438554 11.00000 0.01491 0.02095 = 0.02637 0.00482 0.00349 -0.00229 C64 1 0.377801 0.579399 0.464082 11.00000 0.03284 0.02927 = 0.02220 -0.00502 -0.00554 -0.00784 AFIX 43 H64 2 0.381589 0.558318 0.495380 11.00000 -1.20000 AFIX 0 C30 1 0.166597 0.600744 0.658069 11.00000 0.03271 0.02940 = 0.02666 -0.00272 0.00681 0.00209 AFIX 43 H30 2 0.131106 0.603478 0.679367 11.00000 -1.20000 AFIX 0 C16 1 0.156575 0.253819 0.450902 11.00000 0.03718 0.01548 = 0.04466 -0.00140 0.00570 -0.00041 AFIX 43 H16 2 0.168113 0.223890 0.467779 11.00000 -1.20000 AFIX 0 C36 1 0.260576 0.658511 0.485360 11.00000 0.05545 0.02728 = 0.04224 -0.01434 0.02784 -0.02180 AFIX 43 H36 2 0.282192 0.653760 0.520742 11.00000 -1.20000 AFIX 0 C26 1 0.326576 0.515581 0.272010 11.00000 0.02655 0.02713 = 0.02852 -0.00071 0.00495 -0.00864 AFIX 43 H26 2 0.365710 0.511745 0.291967 11.00000 -1.20000 AFIX 0 C50 1 0.297987 0.339853 0.408289 11.00000 0.03506 0.02655 = 0.03473 -0.00213 0.01513 -0.00542 AFIX 43 H50 2 0.257064 0.340814 0.391240 11.00000 -1.20000 AFIX 0 C25 1 0.322332 0.523873 0.215025 11.00000 0.02918 0.03873 = 0.01994 -0.00176 0.00547 -0.00640 AFIX 43 H25 2 0.359062 0.524422 0.195186 11.00000 -1.20000 AFIX 0 C1 1 0.109484 0.516961 0.445546 11.00000 0.01529 0.01565 = 0.03233 0.00033 0.00752 -0.00124 C56 1 0.376101 0.469153 0.396186 11.00000 0.01127 0.03096 = 0.02384 0.00052 -0.00263 -0.00087 C17 1 0.184906 0.295494 0.469794 11.00000 0.02451 0.02455 = 0.03158 0.00369 0.00407 0.00417 AFIX 43 H17 2 0.216619 0.294661 0.499155 11.00000 -1.20000 AFIX 0 C54 1 0.375487 0.371059 0.475644 11.00000 0.01872 0.03837 = 0.03068 0.00705 0.01108 0.00429 AFIX 43 H54 2 0.388110 0.393241 0.504373 11.00000 -1.20000 AFIX 0 C47 1 0.305159 0.351226 0.644517 11.00000 0.05520 0.04139 = 0.02583 0.00128 -0.01449 0.01564 AFIX 43 H47 2 0.342165 0.347476 0.667755 11.00000 -1.20000 AFIX 0 C41 1 0.195198 0.629533 0.408233 11.00000 0.03967 0.02240 = 0.03871 -0.00050 0.01163 0.00284 AFIX 43 H41 2 0.171420 0.604539 0.390230 11.00000 -1.20000 AFIX 0 C63 1 0.343335 0.565152 0.416076 11.00000 0.01985 0.02068 = 0.02512 0.00325 0.00119 -0.00281 C59 1 0.480195 0.422462 0.362498 11.00000 0.02639 0.03943 = 0.03695 0.00595 0.00456 0.01103 C12 1 0.069930 0.404240 0.335375 11.00000 0.03133 0.03185 = 0.03361 -0.00249 -0.01106 -0.00718 AFIX 137 H12A 2 0.070011 0.439463 0.332491 11.00000 -1.50000 H12B 2 0.027706 0.392974 0.340740 11.00000 -1.50000 H12C 2 0.084426 0.390269 0.300942 11.00000 -1.50000 AFIX 0 C8 1 0.082574 0.636762 0.502390 11.00000 0.01951 0.02690 = 0.04414 -0.00660 -0.00231 0.00027 AFIX 43 H8 2 0.119711 0.652607 0.515455 11.00000 -1.20000 AFIX 0 C43 1 0.198367 0.362643 0.578262 11.00000 0.03391 0.03146 = 0.03049 0.00166 0.00707 -0.00619 AFIX 43 H43 2 0.160915 0.367563 0.555982 11.00000 -1.20000 AFIX 0 C7 1 0.026406 0.659140 0.504368 11.00000 0.03553 0.02101 = 0.04810 -0.00720 0.01017 0.00647 AFIX 43 H7 2 0.024443 0.690837 0.519134 11.00000 -1.20000 AFIX 0 C48 1 0.308812 0.371283 0.591543 11.00000 0.03359 0.03013 = 0.02265 0.00722 0.00013 0.00871 AFIX 43 H48 2 0.347596 0.381404 0.578987 11.00000 -1.20000 AFIX 0 C15 1 0.110924 0.255172 0.407051 11.00000 0.03871 0.01741 = 0.06567 -0.01552 -0.00940 -0.00342 AFIX 43 H15 2 0.092023 0.225925 0.394325 11.00000 -1.20000 AFIX 0 C14 1 0.092801 0.297221 0.382079 11.00000 0.02000 0.03732 = 0.04553 -0.00232 -0.00549 -0.01207 AFIX 43 H14 2 0.061695 0.297295 0.352181 11.00000 -1.20000 AFIX 0 C44 1 0.196319 0.342194 0.630709 11.00000 0.06487 0.03876 = 0.02842 0.00131 0.00394 -0.00962 AFIX 43 H44 2 0.157974 0.331808 0.643958 11.00000 -1.20000 AFIX 0 C69 1 0.335263 0.597868 0.371626 11.00000 0.03144 0.03661 = 0.02542 0.00476 -0.00406 -0.01414 AFIX 43 H69 2 0.309273 0.589729 0.339507 11.00000 -1.20000 AFIX 0 C45 1 0.251165 0.337018 0.663855 11.00000 0.06838 0.02560 = 0.02587 0.00126 0.00445 0.00081 C62 1 0.434926 0.478902 0.421469 11.00000 0.01986 0.04467 = 0.03230 -0.00390 -0.00486 -0.00866 AFIX 43 H62 2 0.439251 0.501898 0.450854 11.00000 -1.20000 AFIX 0 F12 4 0.444343 0.270747 0.335620 11.00000 0.12398 0.13828 = 0.10603 -0.03399 0.04229 0.07740 C5 1 -0.027438 0.589613 0.463268 11.00000 0.01997 0.02903 = 0.04240 -0.00187 0.00715 -0.00038 AFIX 43 H5 2 -0.064756 0.573963 0.450315 11.00000 -1.20000 AFIX 0 F10 4 0.436899 0.229963 0.407709 11.00000 0.13101 0.05229 = 0.24066 0.04578 0.11424 0.06038 C53 1 0.417782 0.339791 0.453779 11.00000 0.01837 0.05695 = 0.05384 0.03062 0.00232 0.00668 AFIX 43 H53 2 0.459501 0.339625 0.468983 11.00000 -1.20000 AFIX 0 C51 1 0.341718 0.309118 0.386869 11.00000 0.03596 0.03177 = 0.05828 -0.00366 0.01940 -0.00115 AFIX 43 H51 2 0.330265 0.288629 0.356142 11.00000 -1.20000 AFIX 0 C6 1 -0.028417 0.635823 0.484830 11.00000 0.02296 0.03840 = 0.06633 -0.00896 0.00450 0.01309 AFIX 43 H6 2 -0.066967 0.652097 0.486443 11.00000 -1.20000 AFIX 0 C61 1 0.485742 0.455951 0.404549 11.00000 0.01254 0.05340 = 0.04192 -0.00123 0.00262 -0.00021 AFIX 43 H61 2 0.525460 0.463094 0.421915 11.00000 -1.20000 AFIX 0 C3 1 0.000198 0.485750 0.413753 11.00000 0.02190 0.02541 = 0.04220 -0.00423 0.00538 -0.00604 AFIX 137 H3A 2 -0.006282 0.491413 0.373396 11.00000 -1.50000 H3B 2 -0.039228 0.489654 0.431394 11.00000 -1.50000 H3C 2 0.015830 0.452954 0.420321 11.00000 -1.50000 AFIX 0 C65 1 0.407009 0.624268 0.467077 11.00000 0.04239 0.05520 = 0.03577 0.00471 -0.01200 -0.02436 AFIX 43 H65 2 0.430111 0.633839 0.500324 11.00000 -1.20000 AFIX 0 C52 1 0.400338 0.308581 0.409925 11.00000 0.03535 0.03552 = 0.06345 0.00087 0.02228 0.01058 C32 1 0.231651 0.627153 0.743231 11.00000 0.04264 0.02956 = 0.02836 0.00241 0.00326 -0.00878 C60 1 0.537289 0.398790 0.341889 11.00000 0.03069 0.07551 = 0.04673 -0.00045 0.02140 0.01498 F17 4 0.483383 0.704419 0.448644 11.00000 0.17074 0.13613 = 0.28263 0.11722 -0.15309 -0.14105 C68 1 0.364867 0.641686 0.374418 11.00000 0.04775 0.02911 = 0.03649 0.00891 -0.00018 -0.01213 AFIX 43 H68 2 0.360171 0.663664 0.344019 11.00000 -1.20000 AFIX 0 F4 4 0.192696 0.784221 0.391926 11.00000 0.17741 0.04803 = 0.18463 0.05243 -0.03629 -0.00942 C40 1 0.200577 0.672962 0.382310 11.00000 0.06984 0.05046 = 0.03090 0.01839 0.02012 0.01449 AFIX 43 H40 2 0.180009 0.678234 0.346569 11.00000 -1.20000 AFIX 0 C66 1 0.402197 0.653728 0.422683 11.00000 0.04782 0.03579 = 0.04582 0.01004 -0.00409 -0.02707 C37 1 0.265725 0.702044 0.458975 11.00000 0.09347 0.04061 = 0.04032 0.00107 0.03075 -0.02159 AFIX 43 H37 2 0.290109 0.726967 0.476435 11.00000 -1.20000 AFIX 0 F6 4 0.283248 0.786779 0.406358 11.00000 0.22513 0.04399 = 0.11537 0.01855 0.04948 -0.04013 C38 1 0.236135 0.709688 0.408013 11.00000 0.13922 0.01449 = 0.05022 0.00429 0.03767 -0.00736 F9 4 0.278195 0.332998 0.756626 11.00000 0.36199 0.22800 = 0.02905 0.05516 -0.06305 -0.21198 C55 1 0.446516 0.272965 0.389936 11.00000 0.06002 0.06790 = 0.10741 0.02493 0.04769 0.03608 F5 4 0.248817 0.757102 0.332551 11.00000 0.79828 0.03227 = 0.04319 0.00491 0.09184 -0.06576 F8 4 0.262720 0.271223 0.720998 11.00000 0.50139 0.11867 = 0.06805 0.07156 0.07267 0.13598 F18 4 0.431852 0.725266 0.383383 11.00000 0.50671 0.15609 = 0.14077 0.10929 -0.18146 -0.27005 F7 4 0.194298 0.312205 0.737478 11.00000 0.16897 0.37657 = 0.07453 0.12934 0.01915 -0.01716 C46 1 0.248912 0.315279 0.718949 11.00000 0.11922 0.06496 = 0.02732 0.01957 -0.00376 0.00682 C67 1 0.435078 0.702141 0.422407 11.00000 0.16064 0.05552 = 0.08041 0.00340 -0.03631 -0.07929 C39 1 0.240588 0.757370 0.378602 11.00000 0.20846 0.02991 = 0.06672 -0.01491 0.00791 0.01434 F16 4 0.411443 0.729516 0.462081 11.00000 0.25676 0.13250 = 0.46986 -0.12782 0.09465 -0.15347 HKLF 4 REM FF401_2_0m_a.res in C2/c REM R1 = 0.0715 for 7363 Fo > 4sig(Fo) and 0.1275 for all 12329 data REM 877 parameters refined using 0 restraints END WGHT 0.0909 39.7956 REM Highest difference peak 0.878, deepest hole -0.947, 1-sigma level 0.117 Q1 1 0.3178 0.3020 0.7336 11.00000 0.05 0.88 Q2 1 0.3002 0.4902 0.4791 11.00000 0.05 0.84 Q3 1 0.3972 0.7410 0.4122 11.00000 0.05 0.82 Q4 1 0.1862 0.7621 0.3439 11.00000 0.05 0.80 Q5 1 0.2208 0.2796 0.7222 11.00000 0.05 0.74 Q6 1 0.4832 0.7001 0.3878 11.00000 0.05 0.73 Q7 1 0.2150 0.4885 0.5039 11.00000 0.05 0.71 Q8 1 0.2570 0.2602 0.7168 11.00000 0.05 0.67 Q9 1 0.2798 0.7529 0.3306 11.00000 0.05 0.65 Q10 1 0.2768 0.5111 0.4448 11.00000 0.05 0.64 Q11 1 0.2183 0.4612 0.5323 11.00000 0.05 0.59 Q12 1 0.2208 0.4960 0.4530 11.00000 0.05 0.59 Q13 1 0.1103 0.4863 0.4848 11.00000 0.05 0.58 Q14 1 0.2829 0.7692 0.3549 11.00000 0.05 0.54 Q15 1 0.5200 0.6716 0.4321 11.00000 0.05 0.54 Q16 1 0.2807 0.4722 0.3773 11.00000 0.05 0.51 Q17 1 0.3954 0.4888 0.4860 11.00000 0.05 0.51 Q18 1 0.2244 0.5121 0.5278 11.00000 0.05 0.50 Q19 1 0.4003 0.7332 0.4779 11.00000 0.05 0.48 Q20 1 0.2284 0.3433 0.7577 11.00000 0.05 0.47 ; _shelx_res_checksum 35537 _shelx_hkl_file ; -6 0 0 655.93 31.50 -8 0 0 327.27 20.50 -10 0 0 102.89 14.50 -12 0 0 1774.52 80.19 -14 0 0 1405.36 65.59 -16 0 0 712.23 39.50 -18 0 0 403.66 31.40 -20 0 0 52.39 23.00 -22 0 0 468.95 38.20 -24 0 0 373.26 34.60 -3 -1 0 579.34 26.30 -3 1 0 591.84 26.90 -5 -1 0 696.33 33.00 -5 1 0 738.93 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19 24 -2.53 0.00 -5 19 24 3.41 0.00 -3 19 24 5.90 0.00 -1 19 24 0.87 0.00 1 19 24 -2.46 0.00 3 19 24 -2.29 0.00 5 19 24 -2.47 0.00 7 19 24 -1.26 0.00 9 19 24 0.95 0.00 -10 20 24 -3.62 0.00 -8 20 24 -3.62 0.00 -6 20 24 -1.36 0.00 -4 20 24 1.51 0.00 -2 20 24 3.55 0.00 0 20 24 4.49 0.00 2 20 24 0.77 0.00 4 20 24 -2.20 0.00 6 20 24 2.03 0.00 -9 21 24 -2.13 0.00 -7 21 24 -3.15 0.00 -5 21 24 -6.86 0.00 -3 21 24 -3.98 0.00 -1 21 24 3.73 0.00 1 21 24 4.86 0.00 3 21 24 1.43 0.00 5 21 24 0.42 0.00 -6 22 24 0.40 0.00 -4 22 24 3.68 0.00 -2 22 24 5.12 0.00 0 22 24 1.86 0.00 2 22 24 0.76 0.00 4 22 24 1.47 0.00 -3 23 24 2.12 0.00 -1 23 24 -2.08 0.00 1 23 24 -1.86 0.00 -17 1 25 -1.72 0.00 -15 1 25 -5.56 0.00 13 1 25 -1.08 0.00 15 1 25 -1.04 0.00 -18 2 25 3.58 0.00 -16 2 25 1.90 0.00 -14 2 25 0.17 0.00 12 2 25 1.73 0.00 14 2 25 0.15 0.00 -17 3 25 -1.26 0.00 -15 3 25 -0.80 0.00 11 3 25 3.52 0.00 13 3 25 1.25 0.00 15 3 25 1.72 0.00 -18 4 25 -4.05 0.00 -16 4 25 -4.03 0.00 -14 4 25 -7.02 0.00 12 4 25 2.11 0.00 14 4 25 0.71 0.00 -17 5 25 2.99 0.00 -15 5 25 2.10 0.00 11 5 25 -1.17 0.00 13 5 25 1.57 0.00 15 5 25 1.67 0.00 -16 6 25 5.67 0.00 -14 6 25 8.47 0.00 12 6 25 0.19 0.00 14 6 25 2.53 0.00 -17 7 25 0.90 0.00 -15 7 25 -4.17 0.00 -13 7 25 -5.17 0.00 11 7 25 -0.86 0.00 13 7 25 -3.20 0.00 -16 8 25 -0.68 0.00 -14 8 25 -7.07 0.00 10 8 25 -9.10 0.00 12 8 25 -7.68 0.00 14 8 25 -2.70 0.00 -15 9 25 11.85 0.00 -13 9 25 13.49 0.00 9 9 25 -4.75 0.00 11 9 25 -2.48 0.00 13 9 25 3.77 0.00 -16 10 25 2.60 0.00 -14 10 25 5.20 0.00 -12 10 25 2.62 0.00 10 10 25 0.74 0.00 12 10 25 2.47 0.00 -15 11 25 -5.83 0.00 -13 11 25 -4.74 0.00 -11 11 25 1.89 0.00 9 11 25 -0.47 0.00 11 11 25 1.80 0.00 13 11 25 -0.10 0.00 -14 12 25 0.42 0.00 -12 12 25 3.13 0.00 -10 12 25 3.92 0.00 4 12 25 -16.48 0.00 8 12 25 2.42 0.00 10 12 25 1.43 0.00 12 12 25 -1.82 0.00 -15 13 25 2.91 0.00 -13 13 25 1.36 0.00 -11 13 25 -4.87 0.00 -9 13 25 -7.47 0.00 7 13 25 -4.33 0.00 9 13 25 -0.43 0.00 11 13 25 -0.65 0.00 -14 14 25 0.86 0.00 -12 14 25 -0.40 0.00 -10 14 25 1.82 0.00 -8 14 25 8.68 0.00 4 14 25 6.34 0.00 6 14 25 0.41 0.00 8 14 25 -4.18 0.00 10 14 25 -1.82 0.00 -13 15 25 -2.25 0.00 -11 15 25 -4.67 0.00 -9 15 25 -1.63 0.00 -7 15 25 3.66 0.00 5 15 25 -1.20 0.00 7 15 25 -2.45 0.00 9 15 25 -4.92 0.00 -12 16 25 2.72 0.00 -10 16 25 2.61 0.00 -8 16 25 -2.70 0.00 -6 16 25 -3.96 0.00 -4 16 25 -1.61 0.00 2 16 25 -10.48 0.00 4 16 25 -6.91 0.00 6 16 25 -0.79 0.00 8 16 25 4.08 0.00 10 16 25 4.28 0.00 -11 17 25 -0.21 0.00 -9 17 25 -0.85 0.00 -7 17 25 -3.03 0.00 -5 17 25 -0.24 0.00 -3 17 25 1.86 0.00 -1 17 25 -1.41 0.00 1 17 25 -3.76 0.00 3 17 25 -4.07 0.00 5 17 25 -2.33 0.00 7 17 25 2.71 0.00 9 17 25 3.84 0.00 -10 18 25 -2.85 0.00 -8 18 25 -0.85 0.00 -6 18 25 1.37 0.00 -4 18 25 3.24 0.00 -2 18 25 6.76 0.00 0 18 25 8.61 0.00 2 18 25 6.24 0.00 4 18 25 1.70 0.00 6 18 25 -2.15 0.00 8 18 25 -3.08 0.00 -9 19 25 -3.55 0.00 -7 19 25 -3.37 0.00 -5 19 25 -3.89 0.00 -3 19 25 -3.65 0.00 -1 19 25 -0.54 0.00 1 19 25 0.34 0.00 3 19 25 -0.05 0.00 5 19 25 0.54 0.00 -8 20 25 -2.22 0.00 -6 20 25 -1.80 0.00 -4 20 25 -1.18 0.00 -2 20 25 -0.53 0.00 0 20 25 -0.86 0.00 2 20 25 -1.94 0.00 4 20 25 -0.59 0.00 -5 21 25 -4.01 0.00 -3 21 25 -1.31 0.00 -1 21 25 1.11 0.00 1 21 25 2.13 0.00 3 21 25 1.46 0.00 -16 0 26 -2.99 0.00 -14 0 26 -3.52 0.00 10 0 26 7.43 0.00 12 0 26 0.29 0.00 14 0 26 -1.53 0.00 -17 1 26 -1.37 0.00 -15 1 26 -6.87 0.00 -13 1 26 -7.08 0.00 11 1 26 -0.45 0.00 13 1 26 0.73 0.00 -16 2 26 -1.77 0.00 -14 2 26 -1.90 0.00 10 2 26 -3.25 0.00 12 2 26 2.84 0.00 14 2 26 3.81 0.00 -15 3 26 4.49 0.00 -13 3 26 2.34 0.00 9 3 26 4.50 0.00 11 3 26 3.18 0.00 13 3 26 0.63 0.00 -16 4 26 2.70 0.00 -14 4 26 0.85 0.00 -12 4 26 3.21 0.00 10 4 26 -1.81 0.00 12 4 26 -2.34 0.00 -15 5 26 -2.62 0.00 -13 5 26 0.34 0.00 9 5 26 -8.39 0.00 11 5 26 -4.09 0.00 13 5 26 1.57 0.00 -16 6 26 -1.06 0.00 -14 6 26 -3.02 0.00 -12 6 26 -6.33 0.00 10 6 26 -4.55 0.00 12 6 26 -3.26 0.00 -15 7 26 3.78 0.00 -13 7 26 0.99 0.00 -11 7 26 -1.23 0.00 9 7 26 -0.82 0.00 11 7 26 -2.14 0.00 13 7 26 -2.55 0.00 -14 8 26 -0.14 0.00 -12 8 26 -2.05 0.00 8 8 26 -6.51 0.00 10 8 26 -1.16 0.00 12 8 26 -1.41 0.00 -15 9 26 -1.36 0.00 -13 9 26 -0.21 0.00 -11 9 26 1.28 0.00 7 9 26 3.77 0.00 9 9 26 2.82 0.00 11 9 26 3.70 0.00 -14 10 26 0.64 0.00 -12 10 26 4.23 0.00 -10 10 26 8.56 0.00 6 10 26 4.35 0.00 8 10 26 8.66 0.00 10 10 26 4.99 0.00 12 10 26 3.15 0.00 -13 11 26 -2.63 0.00 -11 11 26 -5.51 0.00 -9 11 26 -4.92 0.00 5 11 26 -11.42 0.00 7 11 26 -5.82 0.00 9 11 26 -1.94 0.00 11 11 26 -2.23 0.00 -14 12 26 2.43 0.00 -12 12 26 4.11 0.00 -10 12 26 3.46 0.00 -8 12 26 4.11 0.00 4 12 26 -4.93 0.00 6 12 26 -3.85 0.00 8 12 26 -0.30 0.00 10 12 26 3.69 0.00 -13 13 26 0.26 0.00 -11 13 26 0.59 0.00 -9 13 26 0.80 0.00 -7 13 26 2.29 0.00 3 13 26 4.03 0.00 5 13 26 7.79 0.00 7 13 26 4.83 0.00 9 13 26 1.10 0.00 -12 14 26 -2.81 0.00 -10 14 26 3.63 0.00 -8 14 26 7.80 0.00 -6 14 26 4.99 0.00 -4 14 26 -1.25 0.00 -2 14 26 -2.05 0.00 0 14 26 5.06 0.00 2 14 26 8.19 0.00 4 14 26 4.72 0.00 6 14 26 1.59 0.00 8 14 26 -2.45 0.00 -11 15 26 0.84 0.00 -9 15 26 -0.09 0.00 -7 15 26 -3.12 0.00 -5 15 26 -4.48 0.00 -3 15 26 -1.10 0.00 -1 15 26 -0.21 0.00 1 15 26 -6.89 0.00 3 15 26 -11.66 0.00 5 15 26 -6.62 0.00 7 15 26 0.79 0.00 9 15 26 2.92 0.00 -10 16 26 -3.54 0.00 -8 16 26 -6.82 0.00 -6 16 26 -3.00 0.00 -4 16 26 3.84 0.00 -2 16 26 6.74 0.00 0 16 26 2.29 0.00 2 16 26 -0.07 0.00 4 16 26 2.21 0.00 6 16 26 2.42 0.00 8 16 26 3.06 0.00 -9 17 26 3.26 0.00 -7 17 26 1.54 0.00 -5 17 26 1.88 0.00 -3 17 26 2.54 0.00 -1 17 26 4.74 0.00 1 17 26 9.66 0.00 3 17 26 11.40 0.00 5 17 26 6.68 0.00 -8 18 26 0.04 0.00 -6 18 26 1.18 0.00 -4 18 26 1.95 0.00 -2 18 26 1.22 0.00 0 18 26 2.42 0.00 2 18 26 1.61 0.00 4 18 26 -0.62 0.00 -5 19 26 -2.13 0.00 -3 19 26 -1.60 0.00 -1 19 26 2.62 0.00 1 19 26 4.04 0.00 3 19 26 2.34 0.00 -2 20 26 2.07 0.00 0 20 26 4.25 0.00 -15 1 27 6.71 0.00 -13 1 27 6.29 0.00 -11 1 27 0.20 0.00 7 1 27 -2.09 0.00 9 1 27 0.26 0.00 11 1 27 2.21 0.00 -14 2 27 -2.32 0.00 -12 2 27 -0.94 0.00 -10 2 27 1.58 0.00 8 2 27 -4.63 0.00 10 2 27 -3.33 0.00 12 2 27 -1.32 0.00 -15 3 27 3.25 0.00 -13 3 27 1.82 0.00 -11 3 27 0.65 0.00 7 3 27 3.48 0.00 9 3 27 -0.72 0.00 11 3 27 -1.99 0.00 -14 4 27 0.81 0.00 -12 4 27 -1.36 0.00 -10 4 27 -2.22 0.00 8 4 27 2.51 0.00 10 4 27 -0.14 0.00 12 4 27 -2.11 0.00 -15 5 27 -3.97 0.00 -13 5 27 -4.16 0.00 -11 5 27 -3.29 0.00 7 5 27 -3.81 0.00 9 5 27 -2.08 0.00 11 5 27 -1.52 0.00 -14 6 27 -2.05 0.00 -12 6 27 -5.83 0.00 -10 6 27 -8.94 0.00 6 6 27 -4.37 0.00 8 6 27 -0.79 0.00 10 6 27 1.01 0.00 -13 7 27 4.16 0.00 -11 7 27 3.83 0.00 -9 7 27 0.23 0.00 5 7 27 2.21 0.00 7 7 27 4.93 0.00 9 7 27 3.36 0.00 11 7 27 1.55 0.00 -14 8 27 4.65 0.00 -12 8 27 8.91 0.00 -10 8 27 8.67 0.00 -8 8 27 4.94 0.00 6 8 27 4.07 0.00 8 8 27 4.34 0.00 10 8 27 3.70 0.00 -13 9 27 -1.39 0.00 -11 9 27 -3.42 0.00 -9 9 27 -3.30 0.00 -7 9 27 -3.03 0.00 5 9 27 1.57 0.00 7 9 27 2.28 0.00 9 9 27 4.00 0.00 -12 10 27 3.00 0.00 -10 10 27 9.52 0.00 -8 10 27 11.89 0.00 -6 10 27 11.04 0.00 2 10 27 -4.28 0.00 4 10 27 -3.22 0.00 6 10 27 -0.99 0.00 8 10 27 1.83 0.00 10 10 27 1.73 0.00 -11 11 27 3.19 0.00 -9 11 27 -0.18 0.00 -7 11 27 -1.77 0.00 -5 11 27 -0.51 0.00 -3 11 27 -1.23 0.00 -1 11 27 -0.66 0.00 1 11 27 1.18 0.00 3 11 27 -0.30 0.00 5 11 27 -0.87 0.00 7 11 27 -0.04 0.00 9 11 27 -1.87 0.00 -12 12 27 -1.21 0.00 -10 12 27 -4.52 0.00 -8 12 27 -1.80 0.00 -6 12 27 -0.47 0.00 -4 12 27 -1.65 0.00 -2 12 27 1.79 0.00 0 12 27 7.05 0.00 2 12 27 10.24 0.00 4 12 27 9.70 0.00 6 12 27 2.82 0.00 8 12 27 -3.58 0.00 -11 13 27 3.72 0.00 -9 13 27 7.59 0.00 -7 13 27 5.65 0.00 -5 13 27 0.22 0.00 -3 13 27 -0.44 0.00 -1 13 27 -0.34 0.00 1 13 27 -1.74 0.00 3 13 27 0.33 0.00 5 13 27 1.78 0.00 7 13 27 -0.01 0.00 -10 14 27 -0.40 0.00 -8 14 27 -5.36 0.00 -6 14 27 -2.72 0.00 -4 14 27 4.86 0.00 -2 14 27 5.55 0.00 0 14 27 1.75 0.00 2 14 27 -1.11 0.00 4 14 27 -1.77 0.00 6 14 27 0.99 0.00 -9 15 27 0.67 0.00 -7 15 27 -0.11 0.00 -5 15 27 1.05 0.00 -3 15 27 2.44 0.00 -1 15 27 5.20 0.00 1 15 27 6.44 0.00 3 15 27 2.13 0.00 5 15 27 -0.64 0.00 -8 16 27 3.13 0.00 -6 16 27 4.05 0.00 -4 16 27 3.64 0.00 -2 16 27 6.46 0.00 0 16 27 8.02 0.00 2 16 27 6.30 0.00 4 16 27 3.44 0.00 -5 17 27 1.44 0.00 -3 17 27 1.07 0.00 -1 17 27 1.89 0.00 1 17 27 2.94 0.00 3 17 27 4.01 0.00 -4 18 27 -4.03 0.00 -2 18 27 -4.50 0.00 0 18 27 -2.55 0.00 -14 0 28 0.37 0.00 -12 0 28 -2.56 0.00 -10 0 28 -1.77 0.00 -8 0 28 2.60 0.00 4 0 28 -5.56 0.00 6 0 28 -4.25 0.00 8 0 28 -5.26 0.00 10 0 28 -3.24 0.00 -13 1 28 1.31 0.00 -11 1 28 -2.42 0.00 -9 1 28 -2.85 0.00 -7 1 28 -1.41 0.00 5 1 28 3.43 0.00 7 1 28 2.75 0.00 9 1 28 0.75 0.00 -14 2 28 -0.49 0.00 -12 2 28 0.71 0.00 -10 2 28 0.69 0.00 -8 2 28 -3.16 0.00 4 2 28 5.74 0.00 6 2 28 1.16 0.00 8 2 28 1.57 0.00 10 2 28 1.36 0.00 -13 3 28 0.05 0.00 -11 3 28 2.61 0.00 -9 3 28 1.93 0.00 -7 3 28 1.33 0.00 5 3 28 -4.92 0.00 7 3 28 -4.54 0.00 9 3 28 -3.31 0.00 -12 4 28 -2.60 0.00 -10 4 28 -6.78 0.00 -8 4 28 -4.55 0.00 -6 4 28 -1.02 0.00 4 4 28 -4.67 0.00 6 4 28 1.52 0.00 8 4 28 1.85 0.00 10 4 28 0.06 0.00 -13 5 28 2.70 0.00 -11 5 28 0.38 0.00 -9 5 28 -2.28 0.00 -7 5 28 -5.88 0.00 3 5 28 2.94 0.00 5 5 28 2.87 0.00 7 5 28 4.89 0.00 9 5 28 5.29 0.00 -12 6 28 5.99 0.00 -10 6 28 7.09 0.00 -8 6 28 2.72 0.00 -6 6 28 -2.75 0.00 -4 6 28 -1.89 0.00 2 6 28 -1.82 0.00 4 6 28 -1.05 0.00 6 6 28 -3.73 0.00 8 6 28 -1.90 0.00 10 6 28 0.80 0.00 -11 7 28 2.43 0.00 -9 7 28 -1.08 0.00 -7 7 28 -2.55 0.00 -5 7 28 -1.85 0.00 -3 7 28 -2.33 0.00 -1 7 28 -2.23 0.00 1 7 28 -0.81 0.00 3 7 28 1.05 0.00 5 7 28 1.06 0.00 7 7 28 -0.97 0.00 9 7 28 -0.73 0.00 -12 8 28 5.16 0.00 -10 8 28 5.19 0.00 -8 8 28 4.37 0.00 -6 8 28 3.13 0.00 -4 8 28 -2.34 0.00 -2 8 28 -5.16 0.00 0 8 28 -1.73 0.00 2 8 28 0.51 0.00 4 8 28 3.11 0.00 6 8 28 6.32 0.00 8 8 28 3.30 0.00 -11 9 28 -1.02 0.00 -9 9 28 1.36 0.00 -7 9 28 1.63 0.00 -5 9 28 0.02 0.00 -3 9 28 -0.32 0.00 -1 9 28 0.05 0.00 1 9 28 -0.18 0.00 3 9 28 -2.46 0.00 5 9 28 -3.94 0.00 7 9 28 -2.38 0.00 -10 10 28 -4.04 0.00 -8 10 28 -2.57 0.00 -6 10 28 1.05 0.00 -4 10 28 6.26 0.00 -2 10 28 7.15 0.00 0 10 28 4.47 0.00 2 10 28 4.80 0.00 4 10 28 2.26 0.00 6 10 28 -3.99 0.00 8 10 28 -4.11 0.00 -9 11 28 4.82 0.00 -7 11 28 2.97 0.00 -5 11 28 -1.87 0.00 -3 11 28 -6.71 0.00 -1 11 28 -6.67 0.00 1 11 28 -2.59 0.00 3 11 28 2.21 0.00 5 11 28 3.03 0.00 7 11 28 -0.40 0.00 -10 12 28 0.75 0.00 -8 12 28 -0.55 0.00 -6 12 28 -2.41 0.00 -4 12 28 -2.05 0.00 -2 12 28 2.40 0.00 0 12 28 5.99 0.00 2 12 28 3.26 0.00 4 12 28 1.68 0.00 6 12 28 2.98 0.00 -9 13 28 0.22 0.00 -7 13 28 1.32 0.00 -5 13 28 3.33 0.00 -3 13 28 8.15 0.00 -1 13 28 9.34 0.00 1 13 28 3.60 0.00 3 13 28 -3.45 0.00 5 13 28 -4.29 0.00 -6 14 28 -1.24 0.00 -4 14 28 0.17 0.00 -2 14 28 -0.99 0.00 0 14 28 -3.93 0.00 2 14 28 -3.80 0.00 4 14 28 -3.24 0.00 -5 15 28 1.68 0.00 -3 15 28 -1.38 0.00 -1 15 28 -1.82 0.00 1 15 28 3.47 0.00 3 15 28 7.36 0.00 -2 16 28 -2.43 0.00 0 16 28 1.54 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 140116) # 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 0.000 0.166 0.250 372 96 ' ' 2 0.000 -0.166 0.750 372 96 ' ' 3 0.000 0.326 0.750 262 72 ' ' 4 0.000 0.674 0.250 262 72 ' ' 5 0.500 0.174 0.250 262 72 ' ' 6 0.500 0.826 0.750 262 72 ' ' 7 0.500 0.334 0.750 372 96 ' ' 8 0.500 0.666 0.250 372 97 ' ' # 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 1.890 4 0 0 3.782 1 1 0 1.196 0 2 0 1.467 2 2 0 2.393 0 4 0 2.936 6 4 0 6.397 1 5 0 3.791 3 5 0 4.641 8 8 0 9.615 3 9 0 7.204 7 9 0 9.387 6 10 0 9.312 5 11 0 9.393 4 12 0 9.626 -1 1 1 1.434 1 1 1 1.503 0 2 1 1.697 -1 3 1 2.523 3 3 1 3.732 -1 5 1 3.872 3 5 1 4.751 -3 7 1 5.912 7 7 1 8.490 6 8 1 8.270 8 8 1 9.696 5 9 1 8.223 7 9 1 9.465 -4 10 1 8.301 6 10 1 9.385 -5 11 1 9.405 -3 11 1 8.610 -4 12 1 9.643 -2 12 1 9.071 -3 13 1 10.022 -2 0 2 2.464 0 0 2 1.705 -1 1 2 2.033 1 1 2 2.131 0 2 2 2.250 0 4 2 3.396 2 4 2 3.940 1 5 2 4.182 -2 6 2 5.051 0 6 2 4.726 1 7 2 5.520 7 7 2 8.661 9 7 2 10.224 8 8 2 9.852 7 9 2 9.620 -6 10 2 9.404 -5 11 2 9.495 -4 12 2 9.736 -2 12 2 9.181 -3 13 2 10.117 -1 1 3 2.769 3 1 3 4.007 6 2 3 6.546 1 3 3 3.549 3 3 3 4.514 2 4 3 4.401 8 4 3 8.678 -1 5 3 4.541 3 5 3 5.388 8 6 3 9.287 1 7 3 5.850 -4 10 3 8.601 0 10 3 7.793 -4 12 3 9.903 -2 12 3 9.369 0 12 3 9.207 -4 0 4 4.933 0 0 4 3.411 -1 1 4 3.558 3 3 4 5.079 4 4 4 6.023 1 5 4 5.143 3 7 4 6.891 2 8 4 7.122 1 9 4 7.540 3 9 4 8.056 0 10 4 8.117 2 10 4 8.386 -3 11 4 9.180 -1 11 4 8.823 1 11 4 8.870 -4 12 4 10.141 -2 12 4 9.631 0 12 4 9.484 -1 13 4 10.206 2 2 5 4.997 6 2 5 7.472 3 3 5 5.716 2 4 5 5.609 4 6 5 7.359 4 8 5 8.332 1 9 5 7.973 3 9 5 8.476 -2 12 5 9.960 0 12 5 9.829 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL FF401_2_0m_a.res in C2/c CELL 21.5940 27.7530 23.9380 90.00 93.63 90.00 SPGR C2/c # Solvent Accessible Volume = 2544 # Electrons Found in S.A.V. = 671 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.953 0.311 0.280 ! 8.61 eA-3 C102 0.057 0.209 0.260 ! 7.90 eA-3 C103 0.539 0.105 0.171 ! 3.91 eA-3 C104 0.463 0.156 0.161 ! 3.42 eA-3 C105 0.480 0.134 0.309 ! 3.34 eA-3 C106 1.000 0.078 0.251 ! 3.04 eA-3 C107 0.974 0.074 0.146 ! 2.76 eA-3 C108 0.101 0.262 0.241 ! 2.63 eA-3 C109 0.492 0.380 0.706 ! 2.21 eA-3 C110 0.997 0.052 0.203 ! 2.21 eA-3 C111 0.453 0.171 0.210 ! 1.97 eA-3 Q112 0.284 0.481 0.471 ! 1.91 eA-3 C113 0.005 0.089 0.179 ! 1.85 eA-3 C114 0.447 0.148 0.264 ! 1.82 eA-3 C115 0.561 0.157 0.301 ! 1.81 eA-3 C116 0.970 0.077 0.200 ! 1.65 eA-3 C117 1.002 0.117 0.353 ! 1.54 eA-3 Q118 0.101 0.241 0.085 ! 1.51 eA-3 C119 0.460 0.586 0.256 ! 1.49 eA-3 C120 0.960 0.086 0.256 ! 1.49 eA-3 C121 0.976 0.108 0.228 ! 1.47 eA-3 Q122 0.288 0.017 0.497 ! 1.47 eA-3 Q123 0.812 0.205 0.237 ! 1.47 eA-3 C124 0.524 0.157 0.264 ! 1.47 eA-3 Q125 0.506 0.221 0.227 ! 1.38 eA-3 Q126 0.225 0.498 0.462 ! 1.31 eA-3 Q127 0.460 0.281 0.791 ! 1.31 eA-3 Q128 0.172 0.261 0.816 ! 1.31 eA-3 C129 0.554 0.118 0.143 ! 1.30 eA-3 C130 0.009 0.295 0.262 ! 1.29 eA-3 C131 1.000 0.039 0.251 ! 1.28 eA-3 Q132 0.956 0.290 0.384 ! 1.26 eA-3 C133 1.001 0.228 0.228 ! 1.25 eA-3 C134 0.006 0.055 0.167 ! 1.24 eA-3 C135 0.407 0.201 0.165 ! 1.23 eA-3 C136 0.932 0.082 0.218 ! 1.18 eA-3 C137 0.546 0.126 0.363 ! 1.17 eA-3 C138 0.485 0.407 0.607 ! 1.17 eA-3 Q139 0.021 0.293 0.699 ! 1.15 eA-3 Q140 0.101 0.151 0.385 ! 1.15 eA-3 Q141 0.182 0.055 0.575 ! 1.11 eA-3 Q142 0.976 0.397 0.606 ! 1.10 eA-3 C143 0.960 0.349 0.309 ! 1.10 eA-3 C144 1.000 0.141 0.255 ! 1.09 eA-3 Q145 0.093 0.298 0.177 ! 1.09 eA-3 Q146 0.367 0.157 0.203 ! 1.09 eA-3 Q147 0.486 0.303 0.893 ! 1.09 eA-3 Q148 0.805 0.246 0.640 ! 1.09 eA-3 C149 0.092 0.160 0.289 ! 1.08 eA-3 Q150 0.149 0.189 0.259 ! 1.07 eA-3 Q151 0.384 0.161 0.131 ! 1.05 eA-3 C152 0.529 0.332 0.783 ! 1.05 eA-3 C153 0.947 0.048 0.159 ! 1.04 eA-3 Q154 0.070 0.299 0.167 ! 1.04 eA-3 Q155 0.815 0.025 0.486 ! 1.04 eA-3 Q156 0.274 0.452 0.974 ! 1.03 eA-3 Q157 0.227 0.463 0.946 ! 1.03 eA-3 Q158 0.579 0.257 0.369 ! 1.03 eA-3 Q159 0.580 0.115 0.474 ! 1.02 eA-3 Q160 0.237 0.474 0.421 ! 1.01 eA-3 Q161 0.719 0.038 0.031 ! 1.01 eA-3 Q162 0.951 0.330 0.860 ! 1.01 eA-3 Q163 0.978 0.266 0.333 ! 1.00 eA-3 Q164 0.343 0.494 0.460 ! 1.00 eA-3 Q165 0.467 0.076 0.139 ! 1.00 eA-3 C166 1.000 0.328 0.246 ! 1.00 eA-3 C167 0.953 0.082 0.104 ! 0.99 eA-3 Q168 0.320 0.421 0.324 ! 0.99 eA-3 Q169 0.236 0.474 0.269 ! 0.99 eA-3 Q170 0.720 0.069 0.056 ! 0.98 eA-3 Q171 0.467 0.214 0.124 ! 0.98 eA-3 Q172 0.336 0.060 0.049 ! 0.98 eA-3 C173 0.049 0.313 0.719 ! 0.98 eA-3 C174 0.469 0.138 0.889 ! 0.98 eA-3 Q175 0.612 0.107 0.322 ! 0.98 eA-3 C176 0.427 0.241 0.192 ! 0.97 eA-3 Q177 0.299 0.408 0.497 ! 0.97 eA-3 C178 0.578 0.420 0.832 ! 0.96 eA-3 C179 0.500 0.125 0.248 ! 0.96 eA-3 Q180 0.907 0.079 0.938 ! 0.96 eA-3 C181 0.500 0.195 0.243 ! 0.95 eA-3 C182 0.557 0.337 0.757 ! 0.95 eA-3 Q183 0.123 0.498 0.477 ! 0.95 eA-3 Q184 0.475 0.182 0.104 ! 0.94 eA-3 Q185 0.401 0.157 0.230 ! 0.94 eA-3 C186 0.016 0.018 0.277 ! 0.93 eA-3 Q187 0.773 0.033 0.007 ! 0.93 eA-3 Q188 0.500 0.055 0.250 ! 0.93 eA-3 C189 0.050 0.150 0.301 ! 0.93 eA-3 Q190 0.694 0.027 0.482 ! 0.93 eA-3 Q191 0.782 0.013 0.442 ! 0.93 eA-3 Q192 0.282 0.513 0.442 ! 0.93 eA-3 Q193 0.086 0.396 0.617 ! 0.93 eA-3 Q194 1.002 0.039 0.034 ! 0.93 eA-3 Q195 0.518 0.429 0.467 ! 0.92 eA-3 Q196 0.937 0.046 0.275 ! 0.92 eA-3 Q197 0.765 0.503 0.439 ! 0.92 eA-3 Q198 0.720 0.219 0.219 ! 0.92 eA-3 Q199 0.421 0.360 0.662 ! 0.92 eA-3 ) ; _shelx_fab_checksum 24853 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' '-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 0.25164(2) 0.48774(2) 0.48732(2) 0.01510(16) Uani 1 1 d . . . . . Cl2 Cl 0.17845(7) 0.47370(6) 0.55967(7) 0.0211(4) Uani 1 1 d . . . . . Cl1 Cl 0.34406(7) 0.48855(7) 0.55482(7) 0.0248(4) Uani 1 1 d . . . . . P4 P 0.17236(7) 0.47957(7) 0.42552(7) 0.0160(4) Uani 1 1 d . . . . . P1 P 0.25568(8) 0.40457(6) 0.48853(7) 0.0177(4) Uani 1 1 d . . . . . P2 P 0.20984(8) 0.56491(6) 0.49816(7) 0.0174(4) Uani 1 1 d . . . . . P3 P 0.30900(7) 0.50470(7) 0.41518(7) 0.0184(4) Uani 1 1 d . . . . . N3 N 0.2610(2) 0.5019(2) 0.3547(2) 0.0203(13) Uani 1 1 d . . . . . F2 F 0.2153(3) 0.5941(2) 0.77855(19) 0.0636(16) Uani 1 1 d . . . . . N1 N 0.1873(2) 0.3856(2) 0.4563(2) 0.0175(12) Uani 1 1 d . . . . . F13 F 0.5752(2) 0.3835(3) 0.3847(2) 0.0702(19) Uani 1 1 d . . . . . N2 N 0.1334(2) 0.5591(2) 0.4740(2) 0.0182(12) Uani 1 1 d . . . . . F3 F 0.1958(3) 0.6647(2) 0.7522(2) 0.078(2) Uani 1 1 d . . . . . F14 F 0.5259(3) 0.3621(3) 0.3086(3) 0.082(2) Uani 1 1 d . . . . . F15 F 0.5700(3) 0.4292(3) 0.3132(3) 0.089(2) Uani 1 1 d . . . . . C33 C 0.2769(3) 0.6052(3) 0.6539(3) 0.0256(17) Uani 1 1 d . . . . . H33 H 0.3168 0.6117 0.6713 0.031 Uiso 1 1 calc R U . . . C23 C 0.2110(4) 0.5294(3) 0.2119(3) 0.0283(18) Uani 1 1 d . . . . . H23 H 0.1722 0.5340 0.1916 0.034 Uiso 1 1 calc R U . . . F1 F 0.2879(3) 0.6409(3) 0.7592(2) 0.090(3) Uani 1 1 d . . . . . C27 C 0.2715(3) 0.5130(3) 0.2993(3) 0.0194(14) Uani 1 1 d . . . . . C24 C 0.2643(4) 0.5316(3) 0.1857(3) 0.0336(19) Uani 1 1 d . . . . . H24 H 0.2629 0.5384 0.1468 0.040 Uiso 1 1 calc R U . . . C34 C 0.2700(3) 0.5901(3) 0.5976(3) 0.0245(16) Uani 1 1 d . . . . . H34 H 0.3057 0.5847 0.5772 0.029 Uiso 1 1 calc R U . . . C11 C 0.1123(3) 0.3889(3) 0.3844(3) 0.0226(16) Uani 1 1 d . . . . . C20 C 0.1659(3) 0.5139(3) 0.3088(3) 0.0227(15) Uani 1 1 d . . . . . C22 C 0.2138(3) 0.5201(3) 0.2705(3) 0.0221(16) Uani 1 1 d . . . . . C28 C 0.2116(3) 0.5831(3) 0.5720(3) 0.0218(15) Uani 1 1 d . . . . . C19 C 0.1950(3) 0.5022(2) 0.3590(3) 0.0168(15) Uani 1 1 d . . . . . C49 C 0.3133(3) 0.3691(3) 0.4541(3) 0.0203(15) Uani 1 1 d . . . . . C18 C 0.1668(3) 0.3380(3) 0.4457(3) 0.0214(16) Uani 1 1 d . . . . . C10 C 0.1517(3) 0.4167(3) 0.4179(3) 0.0210(15) Uani 1 1 d . . . . . F11 F 0.5048(3) 0.2836(3) 0.4052(3) 0.106(3) Uani 1 1 d . . . . . C42 C 0.2551(3) 0.3762(3) 0.5575(3) 0.0252(17) Uani 1 1 d . . . . . C21 C 0.0990(3) 0.5224(3) 0.2937(3) 0.035(2) Uani 1 1 d . . . . . H21A H 0.0836 0.4978 0.2670 0.053 Uiso 1 1 calc R U . . . H21B H 0.0936 0.5543 0.2767 0.053 Uiso 1 1 calc R U . . . H21C H 0.0757 0.5207 0.3275 0.053 Uiso 1 1 calc R U . . . C57 C 0.3706(3) 0.4345(3) 0.3552(3) 0.0259(17) Uani 1 1 d . . . . . H57 H 0.3309 0.4270 0.3383 0.031 Uiso 1 1 calc R U . . . C31 C 0.2244(3) 0.6105(3) 0.6830(3) 0.0270(17) Uani 1 1 d . . . . . C29 C 0.1595(3) 0.5872(3) 0.6031(3) 0.0272(17) Uani 1 1 d . . . . . H29 H 0.1193 0.5807 0.5863 0.033 Uiso 1 1 calc R U . . . C35 C 0.2252(3) 0.6215(3) 0.4623(3) 0.0256(17) Uani 1 1 d . . . . . C58 C 0.4228(3) 0.4104(3) 0.3382(3) 0.0288(17) Uani 1 1 d . . . . . H58 H 0.4188 0.3861 0.3103 0.035 Uiso 1 1 calc R U . . . C9 C 0.0842(3) 0.5903(3) 0.4808(3) 0.0219(16) Uani 1 1 d . . . . . C13 C 0.1200(3) 0.3400(3) 0.4005(3) 0.0238(16) Uani 1 1 d . . . . . C4 C 0.0299(3) 0.5666(3) 0.4610(3) 0.0253(16) Uani 1 1 d . . . . . C2 C 0.0467(3) 0.5214(3) 0.4386(3) 0.0207(15) Uani 1 1 d . . . . . C64 C 0.3778(3) 0.5794(3) 0.4641(3) 0.0284(17) Uani 1 1 d . . . . . H64 H 0.3816 0.5583 0.4954 0.034 Uiso 1 1 calc R U . . . C30 C 0.1666(3) 0.6007(3) 0.6581(3) 0.0294(18) Uani 1 1 d . . . . . H30 H 0.1311 0.6035 0.6794 0.035 Uiso 1 1 calc R U . . . C16 C 0.1566(3) 0.2538(3) 0.4509(3) 0.0323(19) Uani 1 1 d . . . . . H16 H 0.1681 0.2239 0.4678 0.039 Uiso 1 1 calc R U . . . C36 C 0.2606(4) 0.6585(3) 0.4854(4) 0.041(2) Uani 1 1 d . . . . . H36 H 0.2822 0.6538 0.5207 0.049 Uiso 1 1 calc R U . . . C26 C 0.3266(3) 0.5156(3) 0.2720(3) 0.0273(17) Uani 1 1 d . . . . . H26 H 0.3657 0.5117 0.2920 0.033 Uiso 1 1 calc R U . . . C50 C 0.2980(4) 0.3399(3) 0.4083(3) 0.0316(18) Uani 1 1 d . . . . . H50 H 0.2571 0.3408 0.3912 0.038 Uiso 1 1 calc R U . . . C25 C 0.3223(3) 0.5239(3) 0.2150(3) 0.0291(18) Uani 1 1 d . . . . . H25 H 0.3591 0.5244 0.1952 0.035 Uiso 1 1 calc R U . . . C1 C 0.1095(3) 0.5170(3) 0.4455(3) 0.0208(15) Uani 1 1 d . . . . . C56 C 0.3761(3) 0.4692(3) 0.3962(3) 0.0222(16) Uani 1 1 d . . . . . C17 C 0.1849(3) 0.2955(3) 0.4698(3) 0.0268(17) Uani 1 1 d . . . . . H17 H 0.2166 0.2947 0.4992 0.032 Uiso 1 1 calc R U . . . C54 C 0.3755(3) 0.3711(3) 0.4756(3) 0.0289(18) Uani 1 1 d . . . . . H54 H 0.3881 0.3932 0.5044 0.035 Uiso 1 1 calc R U . . . C47 C 0.3052(4) 0.3512(3) 0.6445(3) 0.042(2) Uani 1 1 d . . . . . H47 H 0.3422 0.3475 0.6678 0.050 Uiso 1 1 calc R U . . . C41 C 0.1952(4) 0.6295(3) 0.4082(3) 0.0332(19) Uani 1 1 d . . . . . H41 H 0.1714 0.6045 0.3902 0.040 Uiso 1 1 calc R U . . . C63 C 0.3433(3) 0.5652(3) 0.4161(3) 0.0219(16) Uani 1 1 d . . . . . C59 C 0.4802(3) 0.4225(3) 0.3625(3) 0.0341(19) Uani 1 1 d . . . . . C12 C 0.0699(3) 0.4042(3) 0.3354(3) 0.0328(19) Uani 1 1 d . . . . . H12A H 0.0700 0.4395 0.3325 0.049 Uiso 1 1 calc R U . . . H12B H 0.0277 0.3930 0.3407 0.049 Uiso 1 1 calc R U . . . H12C H 0.0844 0.3903 0.3009 0.049 Uiso 1 1 calc R U . . . C8 C 0.0826(3) 0.6368(3) 0.5024(3) 0.0304(18) Uani 1 1 d . . . . . H8 H 0.1197 0.6526 0.5155 0.036 Uiso 1 1 calc R U . . . C43 C 0.1984(3) 0.3626(3) 0.5783(3) 0.0317(18) Uani 1 1 d . . . . . H43 H 0.1609 0.3676 0.5560 0.038 Uiso 1 1 calc R U . . . C7 C 0.0264(3) 0.6591(3) 0.5044(3) 0.0346(19) Uani 1 1 d . . . . . H7 H 0.0244 0.6908 0.5191 0.041 Uiso 1 1 calc R U . . . C48 C 0.3088(3) 0.3713(3) 0.5915(3) 0.0289(18) Uani 1 1 d . . . . . H48 H 0.3476 0.3814 0.5790 0.035 Uiso 1 1 calc R U . . . C15 C 0.1109(4) 0.2552(3) 0.4071(4) 0.041(2) Uani 1 1 d . . . . . H15 H 0.0920 0.2259 0.3943 0.049 Uiso 1 1 calc R U . . . C14 C 0.0928(3) 0.2972(3) 0.3821(3) 0.0346(19) Uani 1 1 d . . . . . H14 H 0.0617 0.2973 0.3522 0.042 Uiso 1 1 calc R U . . . C44 C 0.1963(4) 0.3422(3) 0.6307(3) 0.044(2) Uani 1 1 d . . . . . H44 H 0.1580 0.3318 0.6440 0.053 Uiso 1 1 calc R U . . . C69 C 0.3353(3) 0.5979(3) 0.3716(3) 0.0314(19) Uani 1 1 d . . . . . H69 H 0.3093 0.5897 0.3395 0.038 Uiso 1 1 calc R U . . . C45 C 0.2512(4) 0.3370(3) 0.6639(3) 0.040(2) Uani 1 1 d . . . . . C62 C 0.4349(3) 0.4789(3) 0.4215(3) 0.0326(19) Uani 1 1 d . . . . . H62 H 0.4393 0.5019 0.4509 0.039 Uiso 1 1 calc R U . . . F12 F 0.4443(4) 0.2707(3) 0.3356(4) 0.121(3) Uani 1 1 d . . . . . C5 C -0.0274(3) 0.5896(3) 0.4633(3) 0.0302(18) Uani 1 1 d . . . . . H5 H -0.0648 0.5740 0.4503 0.036 Uiso 1 1 calc R U . . . F10 F 0.4369(4) 0.2300(3) 0.4077(5) 0.137(4) Uani 1 1 d . . . . . C53 C 0.4178(3) 0.3398(4) 0.4538(4) 0.043(2) Uani 1 1 d . . . . . H53 H 0.4595 0.3396 0.4690 0.052 Uiso 1 1 calc R U . . . C51 C 0.3417(4) 0.3091(3) 0.3869(4) 0.041(2) Uani 1 1 d . . . . . H51 H 0.3303 0.2886 0.3561 0.050 Uiso 1 1 calc R U . . . C6 C -0.0284(4) 0.6358(3) 0.4848(4) 0.042(2) Uani 1 1 d . . . . . H6 H -0.0670 0.6521 0.4864 0.051 Uiso 1 1 calc R U . . . C61 C 0.4857(3) 0.4560(3) 0.4045(3) 0.036(2) Uani 1 1 d . . . . . H61 H 0.5255 0.4631 0.4219 0.043 Uiso 1 1 calc R U . . . C3 C 0.0002(3) 0.4857(3) 0.4138(3) 0.0297(17) Uani 1 1 d . . . . . H3A H -0.0063 0.4914 0.3734 0.045 Uiso 1 1 calc R U . . . H3B H -0.0392 0.4897 0.4314 0.045 Uiso 1 1 calc R U . . . H3C H 0.0158 0.4530 0.4203 0.045 Uiso 1 1 calc R U . . . C65 C 0.4070(4) 0.6243(4) 0.4671(4) 0.045(2) Uani 1 1 d . . . . . H65 H 0.4301 0.6338 0.5003 0.054 Uiso 1 1 calc R U . . . C52 C 0.4003(4) 0.3086(3) 0.4099(4) 0.044(2) Uani 1 1 d . . . . . C32 C 0.2317(4) 0.6272(3) 0.7432(3) 0.0335(19) Uani 1 1 d . . . . . C60 C 0.5373(4) 0.3988(4) 0.3419(4) 0.050(3) Uani 1 1 d . . . . . F17 F 0.4834(5) 0.7044(4) 0.4486(6) 0.204(7) Uani 1 1 d . . . . . C68 C 0.3649(4) 0.6417(3) 0.3744(3) 0.038(2) Uani 1 1 d . . . . . H68 H 0.3602 0.6637 0.3440 0.045 Uiso 1 1 calc R U . . . F4 F 0.1927(5) 0.7842(3) 0.3919(5) 0.139(4) Uani 1 1 d . . . . . C40 C 0.2006(4) 0.6730(4) 0.3823(4) 0.050(3) Uani 1 1 d . . . . . H40 H 0.1800 0.6782 0.3466 0.060 Uiso 1 1 calc R U . . . C66 C 0.4022(4) 0.6537(3) 0.4227(4) 0.043(2) Uani 1 1 d . . . . . C37 C 0.2657(5) 0.7020(4) 0.4590(4) 0.057(3) Uani 1 1 d . . . . . H37 H 0.2901 0.7270 0.4764 0.068 Uiso 1 1 calc R U . . . F6 F 0.2832(5) 0.7868(3) 0.4064(4) 0.127(3) Uani 1 1 d . . . . . C38 C 0.2361(6) 0.7097(3) 0.4080(4) 0.067(3) Uani 1 1 d . . . . . F9 F 0.2782(7) 0.3330(5) 0.7566(3) 0.210(7) Uani 1 1 d . . . . . C55 C 0.4465(5) 0.2730(5) 0.3899(6) 0.077(4) Uani 1 1 d . . . . . F5 F 0.2488(10) 0.7571(3) 0.3326(3) 0.288(11) Uani 1 1 d . . . . . F8 F 0.2627(9) 0.2712(4) 0.7210(4) 0.227(8) Uani 1 1 d . . . . . F18 F 0.4319(9) 0.7253(5) 0.3834(5) 0.276(11) Uani 1 1 d . . . . . F7 F 0.1943(5) 0.3122(6) 0.7375(4) 0.206(7) Uani 1 1 d . . . . . C46 C 0.2489(7) 0.3153(5) 0.7189(4) 0.071(3) Uani 1 1 d . . . . . C67 C 0.4351(9) 0.7021(5) 0.4224(6) 0.101(6) Uani 1 1 d . . . . . C39 C 0.2406(10) 0.7574(5) 0.3786(6) 0.102(5) Uani 1 1 d . . . . . F16 F 0.4114(9) 0.7295(5) 0.4621(11) 0.283(11) 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 0.0148(3) 0.0151(3) 0.0153(3) 0.0000(2) 0.00020(19) -0.0020(2) Cl2 0.0198(8) 0.0232(10) 0.0203(8) 0.0001(7) 0.0014(7) -0.0042(7) Cl1 0.0220(8) 0.0299(10) 0.0220(8) -0.0013(8) -0.0028(7) -0.0037(8) P4 0.0142(8) 0.0180(10) 0.0160(8) 0.0001(7) 0.0006(6) -0.0001(7) P1 0.0181(8) 0.0160(9) 0.0189(8) 0.0009(8) 0.0000(7) -0.0006(8) P2 0.0184(9) 0.0142(10) 0.0196(9) -0.0012(7) 0.0014(7) -0.0033(7) P3 0.0144(8) 0.0246(11) 0.0160(8) -0.0001(8) -0.0007(7) -0.0035(7) N3 0.017(3) 0.028(4) 0.015(3) 0.003(2) -0.005(2) -0.002(2) F2 0.125(5) 0.042(3) 0.025(2) 0.004(2) 0.016(3) -0.012(3) N1 0.018(3) 0.016(3) 0.017(3) 0.003(2) -0.001(2) 0.005(2) F13 0.027(3) 0.117(6) 0.066(4) -0.002(4) 0.001(2) 0.037(3) N2 0.012(3) 0.019(3) 0.024(3) -0.002(3) 0.006(2) -0.004(2) F3 0.141(6) 0.051(4) 0.039(3) -0.020(3) -0.012(3) 0.041(4) F14 0.049(3) 0.112(6) 0.086(4) -0.043(4) 0.007(3) 0.037(4) F15 0.051(3) 0.101(6) 0.122(5) 0.045(5) 0.054(4) 0.024(3) C33 0.028(4) 0.030(5) 0.019(4) -0.007(3) -0.003(3) -0.003(3) C23 0.040(4) 0.027(4) 0.018(4) 0.004(3) -0.004(3) 0.005(3) F1 0.071(4) 0.160(8) 0.038(3) -0.045(4) 0.003(3) -0.037(4) C27 0.027(3) 0.016(4) 0.015(3) -0.003(3) -0.003(3) 0.000(3) C24 0.045(5) 0.036(5) 0.020(4) 0.004(4) -0.001(3) 0.001(4) C34 0.028(4) 0.025(4) 0.021(4) -0.003(3) 0.009(3) -0.002(3) C11 0.018(3) 0.030(4) 0.020(4) 0.000(3) 0.000(3) -0.001(3) C20 0.024(3) 0.020(4) 0.024(4) -0.003(3) 0.001(3) -0.003(3) C22 0.030(4) 0.016(4) 0.020(4) -0.001(3) 0.001(3) -0.003(3) C28 0.025(4) 0.017(4) 0.023(4) -0.005(3) -0.002(3) -0.002(3) C19 0.014(3) 0.014(4) 0.023(3) -0.006(3) 0.003(3) 0.000(3) C49 0.018(3) 0.018(4) 0.025(4) 0.003(3) 0.003(3) -0.002(3) C18 0.017(3) 0.027(4) 0.020(3) 0.001(3) -0.001(3) -0.001(3) C10 0.026(4) 0.018(4) 0.019(3) -0.001(3) 0.007(3) 0.002(3) F11 0.048(4) 0.119(7) 0.153(7) -0.008(5) 0.037(4) 0.038(4) C42 0.043(4) 0.013(4) 0.021(4) -0.002(3) 0.004(3) 0.006(3) C21 0.032(4) 0.035(5) 0.038(4) 0.013(4) -0.006(3) 0.003(4) C57 0.024(4) 0.028(5) 0.025(4) -0.003(3) -0.002(3) -0.002(3) C31 0.043(4) 0.014(4) 0.024(4) -0.007(3) 0.003(3) -0.003(3) C29 0.026(4) 0.030(5) 0.026(4) 0.001(3) 0.007(3) -0.003(3) C35 0.030(4) 0.021(4) 0.026(4) 0.000(3) 0.004(3) 0.002(3) C58 0.028(4) 0.028(5) 0.031(4) -0.001(4) 0.009(3) 0.003(3) C9 0.017(3) 0.018(4) 0.031(4) 0.005(3) 0.005(3) 0.004(3) C13 0.019(3) 0.021(4) 0.031(4) -0.005(3) 0.004(3) -0.004(3) C4 0.022(4) 0.024(4) 0.030(4) 0.001(3) 0.006(3) 0.002(3) C2 0.015(3) 0.021(4) 0.026(4) 0.005(3) 0.003(3) -0.002(3) C64 0.033(4) 0.029(5) 0.022(4) -0.005(3) -0.006(3) -0.008(3) C30 0.033(4) 0.029(5) 0.027(4) -0.003(4) 0.007(3) 0.002(3) C16 0.037(4) 0.015(4) 0.045(5) -0.001(4) 0.006(4) 0.000(3) C36 0.055(5) 0.027(5) 0.042(5) -0.014(4) 0.028(4) -0.022(4) C26 0.027(4) 0.027(4) 0.029(4) -0.001(4) 0.005(3) -0.009(3) C50 0.035(4) 0.027(5) 0.035(4) -0.002(4) 0.015(3) -0.005(4) C25 0.029(4) 0.039(5) 0.020(4) -0.002(3) 0.005(3) -0.006(3) C1 0.015(3) 0.016(4) 0.032(4) 0.000(3) 0.008(3) -0.001(3) C56 0.011(3) 0.031(4) 0.024(4) 0.001(3) -0.003(3) -0.001(3) C17 0.025(4) 0.025(4) 0.032(4) 0.004(3) 0.004(3) 0.004(3) C54 0.019(4) 0.038(5) 0.031(4) 0.007(4) 0.011(3) 0.004(3) C47 0.055(5) 0.041(6) 0.026(4) 0.001(4) -0.014(4) 0.016(4) C41 0.040(4) 0.022(4) 0.039(5) 0.000(4) 0.012(4) 0.003(4) C63 0.020(3) 0.021(4) 0.025(4) 0.003(3) 0.001(3) -0.003(3) C59 0.026(4) 0.039(5) 0.037(4) 0.006(4) 0.005(3) 0.011(4) C12 0.031(4) 0.032(5) 0.034(4) -0.002(4) -0.011(3) -0.007(4) C8 0.020(4) 0.027(5) 0.044(5) -0.007(4) -0.002(3) 0.000(3) C43 0.034(4) 0.031(5) 0.030(4) 0.002(4) 0.007(3) -0.006(4) C7 0.036(4) 0.021(4) 0.048(5) -0.007(4) 0.010(4) 0.006(4) C48 0.034(4) 0.030(5) 0.023(4) 0.007(3) 0.000(3) 0.009(4) C15 0.039(5) 0.017(4) 0.066(6) -0.016(4) -0.009(4) -0.003(4) C14 0.020(4) 0.037(5) 0.046(5) -0.002(4) -0.005(3) -0.012(4) C44 0.065(6) 0.039(6) 0.028(4) 0.001(4) 0.004(4) -0.010(5) C69 0.031(4) 0.037(5) 0.025(4) 0.005(4) -0.004(3) -0.014(4) C45 0.068(6) 0.026(5) 0.026(4) 0.001(4) 0.004(4) 0.001(4) C62 0.020(4) 0.045(6) 0.032(4) -0.004(4) -0.005(3) -0.009(4) F12 0.124(6) 0.138(8) 0.106(6) -0.034(6) 0.042(5) 0.077(6) C5 0.020(4) 0.029(5) 0.042(5) -0.002(4) 0.007(3) 0.000(3) F10 0.131(7) 0.052(5) 0.241(10) 0.046(6) 0.114(7) 0.060(5) C53 0.018(4) 0.057(6) 0.054(5) 0.031(5) 0.002(4) 0.007(4) C51 0.036(5) 0.032(5) 0.058(6) -0.004(4) 0.019(4) -0.001(4) C6 0.023(4) 0.038(5) 0.066(6) -0.009(5) 0.005(4) 0.013(4) C61 0.013(3) 0.053(6) 0.042(5) -0.001(4) 0.003(3) 0.000(4) C3 0.022(3) 0.025(4) 0.042(4) -0.004(4) 0.005(3) -0.006(3) C65 0.042(5) 0.055(6) 0.036(5) 0.005(5) -0.012(4) -0.024(5) C52 0.035(5) 0.036(5) 0.063(6) 0.001(5) 0.022(4) 0.011(4) C32 0.043(5) 0.030(5) 0.028(4) 0.002(4) 0.003(4) -0.009(4) C60 0.031(5) 0.076(8) 0.047(5) 0.000(6) 0.021(4) 0.015(5) F17 0.171(9) 0.136(9) 0.283(13) 0.117(9) -0.153(11) -0.141(9) C68 0.048(5) 0.029(5) 0.036(4) 0.009(4) 0.000(4) -0.012(4) F4 0.177(9) 0.048(5) 0.185(9) 0.052(6) -0.036(7) -0.009(6) C40 0.070(6) 0.050(7) 0.031(5) 0.018(5) 0.020(4) 0.014(5) C66 0.048(5) 0.036(5) 0.046(5) 0.010(4) -0.004(4) -0.027(4) C37 0.093(8) 0.041(6) 0.040(5) 0.001(5) 0.031(5) -0.022(6) F6 0.225(11) 0.044(5) 0.115(6) 0.019(5) 0.049(7) -0.040(6) C38 0.139(10) 0.014(5) 0.050(6) 0.004(5) 0.038(7) -0.007(6) F9 0.362(16) 0.228(13) 0.029(4) 0.055(5) -0.063(6) -0.212(13) C55 0.060(7) 0.068(9) 0.107(10) 0.025(8) 0.048(7) 0.036(6) F5 0.80(4) 0.032(5) 0.043(5) 0.005(4) 0.092(10) -0.066(10) F8 0.50(2) 0.119(9) 0.068(5) 0.072(6) 0.073(10) 0.136(13) F18 0.51(2) 0.156(10) 0.141(9) 0.109(9) -0.181(13) -0.270(15) F7 0.169(10) 0.38(2) 0.075(6) 0.129(9) 0.019(6) -0.017(12) C46 0.119(10) 0.065(9) 0.027(5) 0.020(6) -0.004(6) 0.007(7) C67 0.161(15) 0.056(9) 0.080(9) 0.003(8) -0.036(9) -0.079(10) C39 0.208(18) 0.030(8) 0.067(9) -0.015(6) 0.008(10) 0.014(10) F16 0.257(18) 0.133(12) 0.47(3) -0.128(17) 0.095(19) -0.153(13) 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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 P4 Ru1 P3 87.02(6) . . P4 Ru1 P1 86.14(7) . . P3 Ru1 P1 101.39(7) . . P4 Ru1 P2 83.12(6) . . P3 Ru1 P2 97.41(7) . . P1 Ru1 P2 157.79(6) . . P4 Ru1 Cl2 87.11(6) . . P3 Ru1 Cl2 173.10(6) . . P1 Ru1 Cl2 81.82(6) . . P2 Ru1 Cl2 78.28(6) . . P4 Ru1 Cl1 174.27(7) . . P3 Ru1 Cl1 92.23(6) . . P1 Ru1 Cl1 88.44(6) . . P2 Ru1 Cl1 102.62(6) . . Cl2 Ru1 Cl1 93.97(6) . . C1 P4 C10 113.5(3) . . C1 P4 C19 106.6(3) . . C10 P4 C19 109.0(3) . . C1 P4 Ru1 109.2(2) . . C10 P4 Ru1 110.1(2) . . C19 P4 Ru1 108.3(2) . . N1 P1 C49 103.0(3) . . N1 P1 C42 102.7(3) . . C49 P1 C42 102.6(3) . . N1 P1 Ru1 105.8(2) . . C49 P1 Ru1 124.1(2) . . C42 P1 Ru1 116.0(2) . . N2 P2 C35 96.9(3) . . N2 P2 C28 108.0(3) . . C35 P2 C28 102.9(3) . . N2 P2 Ru1 104.2(2) . . C35 P2 Ru1 130.5(2) . . C28 P2 Ru1 111.9(2) . . N3 P3 C63 105.8(3) . . N3 P3 C56 102.1(3) . . C63 P3 C56 99.8(3) . . N3 P3 Ru1 107.76(19) . . C63 P3 Ru1 115.2(2) . . C56 P3 Ru1 124.2(2) . . C27 N3 C19 106.8(5) . . C27 N3 P3 131.4(4) . . C19 N3 P3 119.0(4) . . C18 N1 C10 107.3(5) . . C18 N1 P1 128.5(5) . . C10 N1 P1 120.8(5) . . C9 N2 C1 107.9(5) . . C9 N2 P2 128.9(5) . . C1 N2 P2 123.1(4) . . C31 C33 C34 118.3(6) . . C31 C33 H33 120.8 . . C34 C33 H33 120.8 . . C24 C23 C22 118.9(7) . . C24 C23 H23 120.6 . . C22 C23 H23 120.6 . . C26 C27 N3 130.7(6) . . C26 C27 C22 121.5(6) . . N3 C27 C22 107.7(5) . . C23 C24 C25 121.3(7) . . C23 C24 H24 119.3 . . C25 C24 H24 119.3 . . C28 C34 C33 120.3(6) . . C28 C34 H34 119.9 . . C33 C34 H34 119.9 . . C10 C11 C13 108.7(6) . . C10 C11 C12 128.6(7) . . C13 C11 C12 122.6(7) . . C19 C20 C22 106.4(6) . . C19 C20 C21 129.8(6) . . C22 C20 C21 123.7(6) . . C27 C22 C23 119.3(6) . . C27 C22 C20 108.9(6) . . C23 C22 C20 131.6(6) . . C34 C28 C29 119.8(6) . . C34 C28 P2 115.4(5) . . C29 C28 P2 124.8(5) . . C20 C19 N3 110.1(6) . . C20 C19 P4 136.5(5) . . N3 C19 P4 112.7(4) . . C50 C49 C54 119.1(7) . . C50 C49 P1 122.5(5) . . C54 C49 P1 118.4(5) . . C17 C18 N1 131.2(6) . . C17 C18 C13 121.6(7) . . N1 C18 C13 107.3(6) . . C11 C10 N1 108.8(6) . . C11 C10 P4 137.9(6) . . N1 C10 P4 113.3(5) . . C48 C42 C43 119.0(6) . . C48 C42 P1 121.4(6) . . C43 C42 P1 119.4(6) . . C20 C21 H21A 109.5 . . C20 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . C20 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . C56 C57 C58 120.7(7) . . C56 C57 H57 119.6 . . C58 C57 H57 119.6 . . C33 C31 C30 121.0(6) . . C33 C31 C32 118.4(7) . . C30 C31 C32 120.6(6) . . C30 C29 C28 119.5(7) . . C30 C29 H29 120.3 . . C28 C29 H29 120.3 . . C36 C35 C41 117.1(8) . . C36 C35 P2 124.4(6) . . C41 C35 P2 118.3(6) . . C59 C58 C57 118.9(7) . . C59 C58 H58 120.6 . . C57 C58 H58 120.6 . . N2 C9 C8 131.2(6) . . N2 C9 C4 107.4(6) . . C8 C9 C4 121.4(6) . . C14 C13 C11 133.9(7) . . C14 C13 C18 118.1(7) . . C11 C13 C18 108.0(6) . . C5 C4 C9 119.8(7) . . C5 C4 C2 131.9(7) . . C9 C4 C2 108.2(6) . . C1 C2 C4 108.1(6) . . C1 C2 C3 128.5(7) . . C4 C2 C3 123.3(6) . . C63 C64 C65 120.9(7) . . C63 C64 H64 119.5 . . C65 C64 H64 119.5 . . C29 C30 C31 121.0(7) . . C29 C30 H30 119.5 . . C31 C30 H30 119.5 . . C17 C16 C15 120.3(8) . . C17 C16 H16 119.8 . . C15 C16 H16 119.8 . . C37 C36 C35 122.2(9) . . C37 C36 H36 118.9 . . C35 C36 H36 118.9 . . C25 C26 C27 117.8(6) . . C25 C26 H26 121.1 . . C27 C26 H26 121.1 . . C49 C50 C51 121.0(8) . . C49 C50 H50 119.5 . . C51 C50 H50 119.5 . . C26 C25 C24 121.2(6) . . C26 C25 H25 119.4 . . C24 C25 H25 119.4 . . C2 C1 N2 108.1(6) . . C2 C1 P4 141.5(6) . . N2 C1 P4 110.0(4) . . C57 C56 C62 118.6(6) . . C57 C56 P3 121.3(5) . . C62 C56 P3 119.9(6) . . C18 C17 C16 118.8(7) . . C18 C17 H17 120.6 . . C16 C17 H17 120.6 . . C53 C54 C49 118.2(8) . . C53 C54 H54 120.9 . . C49 C54 H54 120.9 . . C45 C47 C48 122.2(8) . . C45 C47 H47 118.9 . . C48 C47 H47 118.9 . . C40 C41 C35 120.3(8) . . C40 C41 H41 119.9 . . C35 C41 H41 119.9 . . C64 C63 C69 118.6(7) . . C64 C63 P3 117.8(5) . . C69 C63 P3 123.6(5) . . C61 C59 C58 120.6(7) . . C61 C59 C60 120.1(7) . . C58 C59 C60 119.3(8) . . C11 C12 H12A 109.5 . . C11 C12 H12B 109.5 . . H12A C12 H12B 109.5 . . C11 C12 H12C 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . C7 C8 C9 118.5(7) . . C7 C8 H8 120.7 . . C9 C8 H8 120.7 . . C44 C43 C42 120.8(8) . . C44 C43 H43 119.6 . . C42 C43 H43 119.6 . . C8 C7 C6 120.7(8) . . C8 C7 H7 119.6 . . C6 C7 H7 119.6 . . C42 C48 C47 118.9(7) . . C42 C48 H48 120.6 . . C47 C48 H48 120.6 . . C14 C15 C16 121.7(8) . . C14 C15 H15 119.2 . . C16 C15 H15 119.2 . . C15 C14 C13 119.5(7) . . C15 C14 H14 120.3 . . C13 C14 H14 120.3 . . C43 C44 C45 119.1(8) . . C43 C44 H44 120.5 . . C45 C44 H44 120.5 . . C68 C69 C63 120.1(7) . . C68 C69 H69 119.9 . . C63 C69 H69 119.9 . . C47 C45 C44 120.0(7) . . C47 C45 C46 121.0(9) . . C44 C45 C46 119.0(9) . . C61 C62 C56 120.7(7) . . C61 C62 H62 119.6 . . C56 C62 H62 119.6 . . C6 C5 C4 118.3(7) . . C6 C5 H5 120.9 . . C4 C5 H5 120.9 . . C54 C53 C52 121.3(7) . . C54 C53 H53 119.3 . . C52 C53 H53 119.3 . . C52 C51 C50 119.8(8) . . C52 C51 H51 120.1 . . C50 C51 H51 120.1 . . C5 C6 C7 121.3(7) . . C5 C6 H6 119.3 . . C7 C6 H6 119.4 . . C62 C61 C59 120.3(7) . . C62 C61 H61 119.8 . . C59 C61 H61 119.8 . . C2 C3 H3A 109.5 . . C2 C3 H3B 109.5 . . H3A C3 H3B 109.5 . . C2 C3 H3C 109.5 . . H3A C3 H3C 109.5 . . H3B C3 H3C 109.5 . . C66 C65 C64 119.5(7) . . C66 C65 H65 120.3 . . C64 C65 H65 120.3 . . C51 C52 C53 120.2(8) . . C51 C52 C55 120.1(10) . . C53 C52 C55 119.7(9) . . F1 C32 F2 107.4(7) . . F1 C32 F3 105.4(8) . . F2 C32 F3 105.2(7) . . F1 C32 C31 114.0(6) . . F2 C32 C31 112.7(7) . . F3 C32 C31 111.6(7) . . F14 C60 F15 105.5(8) . . F14 C60 F13 107.6(9) . . F15 C60 F13 106.1(8) . . F14 C60 C59 114.4(8) . . F15 C60 C59 111.6(9) . . F13 C60 C59 111.1(7) . . C67 F17 F16 50.0(11) . . C69 C68 C66 119.4(8) . . C69 C68 H68 120.3 . . C66 C68 H68 120.3 . . C41 C40 C38 120.3(9) . . C41 C40 H40 119.8 . . C38 C40 H40 119.8 . . C65 C66 C68 121.2(8) . . C65 C66 C67 122.0(9) . . C68 C66 C67 116.7(9) . . C38 C37 C36 120.3(10) . . C38 C37 H37 119.9 . . C36 C37 H37 119.9 . . C37 C38 C40 119.8(9) . . C37 C38 C39 121.2(11) . . C40 C38 C39 119.1(11) . . F10 C55 F12 106.9(13) . . F10 C55 F11 106.6(10) . . F12 C55 F11 105.2(9) . . F10 C55 C52 112.3(9) . . F12 C55 C52 111.5(10) . . F11 C55 C52 113.8(12) . . F9 C46 F8 105.2(13) . . F9 C46 F7 102.9(12) . . F8 C46 F7 98.2(14) . . F9 C46 C45 118.4(12) . . F8 C46 C45 114.6(10) . . F7 C46 C45 115.1(10) . . F18 C67 F17 114.4(15) . . F18 C67 F16 105(2) . . F17 C67 F16 87.5(13) . . F18 C67 C66 120.0(11) . . F17 C67 C66 116.2(14) . . F16 C67 C66 107.4(13) . . F5 C39 F4 114.3(18) . . F5 C39 F6 109.6(17) . . F4 C39 F6 93.4(10) . . F5 C39 C38 118.0(11) . . F4 C39 C38 107.9(13) . . F6 C39 C38 111.0(13) . . C67 F16 F17 42.5(9) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ru1 P4 2.2023(17) . Ru1 P3 2.2380(17) . Ru1 P1 2.3099(19) . Ru1 P2 2.3450(19) . Ru1 Cl2 2.4485(16) . Ru1 Cl1 2.4869(16) . P4 C1 1.798(7) . P4 C10 1.807(7) . P4 C19 1.809(7) . P1 N1 1.706(5) . P1 C49 1.824(7) . P1 C42 1.830(7) . P2 N2 1.721(5) . P2 C35 1.830(8) . P2 C28 1.835(7) . P3 N3 1.728(5) . P3 C63 1.834(7) . P3 C56 1.834(7) . N3 C27 1.395(8) . N3 C19 1.434(8) . F2 C32 1.310(9) . N1 C18 1.410(9) . N1 C10 1.446(8) . F13 C60 1.339(10) . N2 C9 1.388(8) . N2 C1 1.434(9) . F3 C32 1.324(10) . F14 C60 1.306(12) . F15 C60 1.321(11) . C33 C31 1.374(10) . C33 C34 1.411(9) . C33 H33 0.9500 . C23 C24 1.347(10) . C23 C22 1.425(9) . C23 H23 0.9500 . F1 C32 1.306(9) . C27 C26 1.394(9) . C27 C22 1.400(9) . C24 C25 1.412(10) . C24 H24 0.9500 . C34 C28 1.381(10) . C34 H34 0.9500 . C11 C10 1.370(10) . C11 C13 1.418(10) . C11 C12 1.503(9) . C20 C19 1.359(9) . C20 C22 1.434(9) . C20 C21 1.486(9) . C28 C29 1.393(9) . C49 C50 1.388(10) . C49 C54 1.408(9) . C18 C17 1.360(10) . C18 C13 1.433(9) . F11 C55 1.321(14) . C42 C48 1.381(10) . C42 C43 1.402(10) . C21 H21A 0.9800 . C21 H21B 0.9800 . C21 H21C 0.9800 . C57 C56 1.373(10) . C57 C58 1.393(10) . C57 H57 0.9500 . C31 C30 1.376(10) . C31 C32 1.513(10) . C29 C30 1.367(10) . C29 H29 0.9500 . C35 C36 1.376(11) . C35 C41 1.427(10) . C58 C59 1.377(10) . C58 H58 0.9500 . C9 C8 1.392(10) . C9 C4 1.401(10) . C13 C14 1.386(10) . C4 C5 1.397(10) . C4 C2 1.420(10) . C2 C1 1.361(9) . C2 C3 1.505(10) . C64 C63 1.387(10) . C64 C65 1.396(12) . C64 H64 0.9500 . C30 H30 0.9500 . C16 C17 1.372(11) . C16 C15 1.394(11) . C16 H16 0.9500 . C36 C37 1.371(13) . C36 H36 0.9500 . C26 C25 1.381(10) . C26 H26 0.9500 . C50 C51 1.394(11) . C50 H50 0.9500 . C25 H25 0.9500 . C56 C62 1.398(9) . C17 H17 0.9500 . C54 C53 1.386(11) . C54 H54 0.9500 . C47 C45 1.341(12) . C47 C48 1.392(10) . C47 H47 0.9500 . C41 C40 1.364(12) . C41 H41 0.9500 . C63 C69 1.401(10) . C59 C61 1.370(11) . C59 C60 1.507(11) . C12 H12A 0.9800 . C12 H12B 0.9800 . C12 H12C 0.9800 . C8 C7 1.366(10) . C8 H8 0.9500 . C43 C44 1.381(11) . C43 H43 0.9500 . C7 C6 1.403(11) . C7 H7 0.9500 . C48 H48 0.9500 . C15 C14 1.357(12) . C15 H15 0.9500 . C14 H14 0.9500 . C44 C45 1.391(12) . C44 H44 0.9500 . C69 C68 1.374(11) . C69 H69 0.9500 . C45 C46 1.454(12) . C62 C61 1.353(10) . C62 H62 0.9500 . F12 C55 1.300(14) . C5 C6 1.383(11) . C5 H5 0.9500 . F10 C55 1.288(14) . C53 C52 1.394(13) . C53 H53 0.9500 . C51 C52 1.349(12) . C51 H51 0.9500 . C6 H6 0.9500 . C61 H61 0.9500 . C3 H3A 0.9800 . C3 H3B 0.9800 . C3 H3C 0.9800 . C65 C66 1.340(12) . C65 H65 0.9500 . C52 C55 1.504(13) . F17 C67 1.185(16) . F17 F16 1.75(2) . C68 C66 1.407(11) . C68 H68 0.9500 . F4 C39 1.330(18) . C40 C38 1.395(14) . C40 H40 0.9500 . C66 C67 1.520(13) . C37 C38 1.357(15) . C37 H37 0.9500 . F6 C39 1.371(18) . C38 C39 1.505(16) . F9 C46 1.176(13) . F5 C39 1.128(14) . F8 C46 1.259(15) . F18 C67 1.132(14) . F7 C46 1.289(15) . C67 F16 1.34(2) .