#------------------------------------------------------------------------------ #$Date: 2024-10-25 01:09:50 +0300 (Fri, 25 Oct 2024) $ #$Revision: 295608 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572939.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_1572939 loop_ _publ_author_name 'Virtue, Jemma I.' 'Tsoukatos, Steven' 'Johnston, Martin' 'Bloch, Witold' _publ_section_title ; Halide-triggered assembly and selective bisulfate recognition in a quadruply interlocked coordination cage ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04913F _journal_year 2024 _chemical_formula_moiety '(C84 H56 N24 Pd)2, (B F4)7, Br, (C H Cl3)9, (C2 H3 N)5' _chemical_formula_sum 'C187 H136 B7 Br Cl27 F28 N53 Pd4' _chemical_formula_weight 5195.81 _space_group_crystal_system orthorhombic _space_group_IT_number 37 _space_group_name_Hall 'C 2 -2c' _space_group_name_H-M_alt 'C c c 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-10-18 deposited with the CCDC. 2024-10-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.864(3) _cell_length_b 57.355(12) _cell_length_c 27.051(5) _cell_measurement_reflns_used 12570 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.68 _cell_measurement_theta_min 0.74 _cell_volume 23062(8) _computing_cell_refinement 'XDS (Kabsch, 1993)' _computing_data_collection 'BluIce (McPhillips, 2002)' _computing_data_reduction 'XDS (Kabsch, 1993)' _computing_molecular_graphics 'shelXle (Huebschle, 2014)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'ADSC Quantum 210r' _diffrn_measurement_method 'Phi Scan' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_unetI/netI 0.0273 _diffrn_reflns_Laue_measured_fraction_full 0.979 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 63 _diffrn_reflns_limit_k_min -63 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 108068 _diffrn_reflns_point_group_measured_fraction_full 0.979 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 23.256 _diffrn_reflns_theta_max 23.256 _diffrn_reflns_theta_min 0.710 _diffrn_source 'MX1 Beamline Australian Synchrotron' _exptl_absorpt_coefficient_mu 0.876 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.496 _exptl_crystal_description block _exptl_crystal_F_000 10376 _exptl_crystal_recrystallization_method 'slow vapour diffusion' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.693 _refine_diff_density_min -0.592 _refine_diff_density_rms 0.087 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.18(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1743 _refine_ls_number_reflns 16236 _refine_ls_number_restraints 4175 _refine_ls_restrained_S_all 0.972 _refine_ls_R_factor_all 0.0904 _refine_ls_R_factor_gt 0.0784 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2322 _refine_ls_wR_factor_ref 0.2491 _reflns_Friedel_coverage 0.949 _reflns_Friedel_fraction_full 0.979 _reflns_Friedel_fraction_max 0.979 _reflns_number_gt 12659 _reflns_number_total 16236 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04913f2.cif _cod_data_source_block Br_2 _cod_database_code 1572939 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL sol_new2_a.res in Ccc2 sol_new2_a_sq.res created by SHELXL-2019/3 at 12:00:19 on 18-Oct-2024 REM Old TITL sol_new2 in Cccm REM SHELXT solution in Ccc2: R1 0.249, Rweak 0.027, Alpha 0.023 REM 0.940 for 462 systematic absences, Orientation as input REM Flack x = 0.265 ( 0.004 ) from 5448 Parsons' quotients REM Formula found by SHELXT: C173 N75 O24 Br Pd4 CELL 0.71073 14.8640 57.3550 27.0510 90.000 90.000 90.000 ZERR 4.000 0.0030 0.0115 0.0054 0.000 0.000 0.000 LATT -7 SYMM -X, -Y, Z SYMM X, -Y, 1/2+Z SYMM -X, Y, 1/2+Z SFAC C H N O BR PD B F Cl UNIT 748 544 212 0 4 16 28 112 108 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! REM CGLS 100 L.S. 50 DELU PD2 N1_6 ACTA TABS TEMP 100 +GRAde-LIG.dfix +GRAde-BF4.dfix +grade-CHL.dfix DELU C1_11 Cl2_11 Cl3_11 Cl4_11 REM DELU B1_9 F2_9 F3_9 F4_9 F5_9 BOND BOND $H TWIN SIMU RIGU FMAP 2 PLAN 200 ABIN WGHT 0.200000 BASF 0.17802 FVAR 0.09372 0.66239 0.50608 0.10054 0.30898 0.50960 0.73596 FVAR 0.57266 0.52163 PD01 6 0.261215 0.808969 0.556190 11.00000 0.05012 0.11297 = 0.10464 -0.00374 0.00929 -0.00760 PD2 6 0.256605 0.550950 0.554546 11.00000 0.08909 0.09795 = 0.19651 0.00244 -0.00054 -0.00923 RESI 1 CHL PART 1 PART 2 RESI 2 CHL BR1 5 0.250000 0.750000 0.541744 10.50000 0.05629 0.11636 = 0.08600 0.00000 0.00000 -0.00411 C1 1 0.099909 0.879502 0.424701 10.50000 0.10429 0.17200 = 0.06649 0.02629 0.03176 0.06642 AFIX 13 H1 2 0.147606 0.877228 0.400159 10.50000 -1.20000 AFIX 0 CL2 9 0.156764 0.883804 0.476705 10.50000 0.08764 0.10565 = 0.17021 -0.02840 -0.00032 -0.02371 CL3 9 0.036252 0.901118 0.399323 10.50000 0.11849 0.10569 = 0.18319 0.00787 0.01307 0.02392 CL4 9 0.043988 0.851880 0.425425 10.50000 0.06345 0.13597 = 0.08804 -0.01298 0.00585 -0.00895 RESI 3 LIG PART 0 C8 1 0.618420 0.607018 0.500663 11.00000 0.09026 0.12541 = 0.20030 -0.03513 0.00159 -0.01483 C9 1 0.666928 0.628098 0.490596 11.00000 0.06617 0.15576 = 0.15984 -0.00779 0.01940 -0.01989 C10 1 0.666279 0.640839 0.446945 11.00000 0.07215 0.14942 = 0.14910 -0.01678 0.01596 -0.01076 AFIX 43 H10 2 0.636116 0.637159 0.417852 11.00000 -1.20000 AFIX 0 N11 3 0.717940 0.659470 0.455391 11.00000 0.04995 0.15291 = 0.14693 -0.01298 0.01808 -0.00125 N12 3 0.750811 0.660383 0.501883 11.00000 0.06690 0.16013 = 0.15566 0.01633 -0.02240 -0.00719 C13 1 0.719580 0.641330 0.522926 11.00000 0.06386 0.14395 = 0.18932 0.00104 -0.00112 -0.02661 AFIX 43 H13 2 0.731212 0.637160 0.555528 11.00000 -1.20000 AFIX 0 C14 1 0.729593 0.679412 0.421558 11.00000 0.05673 0.13298 = 0.16200 -0.01243 0.02298 -0.00906 AFIX 23 H14A 2 0.790860 0.685163 0.423505 11.00000 -1.20000 H14B 2 0.718126 0.674542 0.387801 11.00000 -1.20000 AFIX 0 N15 3 0.667135 0.697730 0.435478 11.00000 0.05355 0.13860 = 0.10289 -0.00909 0.00168 -0.00570 N16 3 0.577043 0.694995 0.426865 11.00000 0.05648 0.16450 = 0.13246 -0.00987 0.00065 -0.00160 C17 1 0.541499 0.714657 0.442624 11.00000 0.04862 0.15791 = 0.13564 -0.00703 -0.00120 -0.00296 AFIX 43 H17 2 0.480336 0.717988 0.441013 11.00000 -1.20000 AFIX 0 C18 1 0.605723 0.730063 0.462118 11.00000 0.05696 0.13811 = 0.08723 0.01040 0.00910 -0.00835 C19 1 0.685896 0.718395 0.456627 11.00000 0.05195 0.12591 = 0.10273 0.01100 0.00611 -0.00614 AFIX 43 H19 2 0.742496 0.723779 0.465812 11.00000 -1.20000 AFIX 0 C20 1 0.589225 0.752487 0.482420 11.00000 0.04793 0.13642 = 0.10105 0.01889 -0.00179 0.00486 C21 1 0.566495 0.770872 0.499113 11.00000 0.04364 0.13497 = 0.09200 0.01556 -0.00541 0.00134 C22 1 0.530394 0.791049 0.521183 11.00000 0.04747 0.13447 = 0.09363 0.00829 0.00577 0.00349 C23 1 0.580523 0.809691 0.538723 11.00000 0.04175 0.13136 = 0.11616 0.02318 -0.00173 -0.00632 AFIX 43 H23 2 0.642812 0.809700 0.535480 11.00000 -1.20000 AFIX 0 C24 1 0.537206 0.828320 0.561129 11.00000 0.07325 0.13451 = 0.09412 -0.00087 -0.00884 -0.02361 AFIX 43 H24 2 0.570030 0.840971 0.572845 11.00000 -1.20000 AFIX 0 C25 1 0.446206 0.827853 0.565745 11.00000 0.06016 0.11620 = 0.09783 0.00543 -0.00746 -0.01100 AFIX 43 H25 2 0.417846 0.840369 0.581070 11.00000 -1.20000 AFIX 0 N26 3 0.395133 0.810081 0.549134 11.00000 0.05359 0.11697 = 0.10547 -0.00057 0.01041 -0.01223 C27 1 0.436924 0.792406 0.526943 11.00000 0.04921 0.12781 = 0.09660 -0.00258 0.01306 -0.01356 AFIX 43 H27 2 0.402041 0.780275 0.514570 11.00000 -1.20000 AFIX 0 PART 1 N1 3 0.392838 0.551258 0.549022 21.00000 0.09374 0.09188 = 0.26055 -0.02697 0.00261 -0.01984 C2 1 0.435654 0.533202 0.568999 21.00000 0.11445 0.11355 = 0.28290 -0.01047 -0.00788 -0.00953 AFIX 43 H2 2 0.402090 0.520364 0.579044 21.00000 -1.20000 AFIX 0 C3 1 0.527654 0.532699 0.575455 21.00000 0.10095 0.14974 = 0.31206 -0.01719 0.02032 0.00147 AFIX 43 H3 2 0.555972 0.520056 0.590331 21.00000 -1.20000 AFIX 0 C4 1 0.575896 0.551652 0.559008 21.00000 0.10830 0.13933 = 0.26637 -0.03691 -0.00357 0.00156 AFIX 43 H4 2 0.638067 0.551884 0.562840 21.00000 -1.20000 AFIX 0 C5 1 0.532895 0.570493 0.536698 21.00000 0.08610 0.12260 = 0.21134 -0.05559 0.01069 -0.01581 C6 1 0.438960 0.569858 0.533740 21.00000 0.09417 0.08397 = 0.18564 -0.03537 0.00823 -0.00557 AFIX 43 H6 2 0.408177 0.582612 0.520910 21.00000 -1.20000 AFIX 0 C7 1 0.584292 0.589620 0.517089 21.00000 0.09837 0.13397 = 0.23014 -0.05255 -0.00534 -0.04240 PART 2 N1 3 0.386236 0.548765 0.525321 -21.00000 0.08556 0.10621 = 0.20738 -0.03307 -0.02586 -0.01227 C2 1 0.430732 0.528711 0.524774 -21.00000 0.10741 0.10552 = 0.25564 -0.04157 -0.01216 -0.00595 AFIX 43 H2A 2 0.398383 0.515049 0.529959 -21.00000 -1.20000 AFIX 0 C3 1 0.522047 0.526955 0.516974 -21.00000 0.10972 0.13032 = 0.29032 -0.01833 0.00411 -0.00424 AFIX 43 H3A 2 0.550680 0.512539 0.517379 -21.00000 -1.20000 AFIX 0 C4 1 0.569845 0.547194 0.508540 -21.00000 0.10413 0.12577 = 0.25271 -0.03114 0.00274 0.00406 AFIX 43 H4A 2 0.631170 0.546604 0.501839 -21.00000 -1.20000 AFIX 0 C5 1 0.525205 0.568461 0.510184 -21.00000 0.09630 0.11084 = 0.22268 -0.03191 -0.01907 -0.00967 C6 1 0.432535 0.568425 0.518928 -21.00000 0.10057 0.09708 = 0.21242 -0.00851 -0.01401 0.00085 AFIX 43 H6A 2 0.402192 0.582590 0.520330 -21.00000 -1.20000 AFIX 0 C7 1 0.573557 0.589881 0.504256 -21.00000 0.10634 0.12669 = 0.20971 -0.06300 -0.01259 -0.02970 RESI 4 LIG PART 0 C8 1 0.376792 0.601665 0.752673 11.00000 0.18091 0.14776 = 0.17758 0.01486 0.00536 -0.04269 C9 1 0.396029 0.623720 0.774767 11.00000 0.12126 0.14485 = 0.14040 0.02484 -0.01375 -0.01959 C10 1 0.476709 0.634990 0.783441 11.00000 0.13236 0.12621 = 0.15926 0.01490 -0.01052 -0.01520 AFIX 43 H10 2 0.533934 0.629647 0.775383 11.00000 -1.20000 AFIX 0 N11 3 0.456074 0.655109 0.805731 11.00000 0.11098 0.13894 = 0.12089 0.01696 -0.00889 -0.00074 N12 3 0.366907 0.657538 0.814535 11.00000 0.10644 0.15410 = 0.11867 0.01855 -0.02141 -0.00879 C13 1 0.330647 0.638573 0.794550 11.00000 0.11666 0.15968 = 0.15585 0.03013 0.00748 -0.02555 AFIX 43 H13 2 0.269198 0.635542 0.793807 11.00000 -1.20000 AFIX 0 C14 1 0.516923 0.673747 0.819709 11.00000 0.09610 0.14694 = 0.10359 -0.00579 -0.00383 0.00798 AFIX 23 H14A 2 0.499485 0.679686 0.851888 11.00000 -1.20000 H14B 2 0.577351 0.667505 0.822557 11.00000 -1.20000 AFIX 0 N15 3 0.517373 0.692472 0.785112 11.00000 0.07613 0.14971 = 0.09654 0.00107 -0.00111 -0.00599 N16 3 0.579834 0.693675 0.748586 11.00000 0.09646 0.16672 = 0.12659 0.00938 0.01775 0.01387 C17 1 0.557843 0.712073 0.722662 11.00000 0.07640 0.17295 = 0.11361 0.01198 0.01839 0.01995 AFIX 43 H17 2 0.590303 0.717207 0.695361 11.00000 -1.20000 AFIX 0 C18 1 0.480644 0.723205 0.740192 11.00000 0.06004 0.14816 = 0.08888 -0.00954 0.00705 -0.01709 C19 1 0.458359 0.709827 0.783234 11.00000 0.08181 0.16052 = 0.08463 -0.01087 0.00317 -0.00970 AFIX 43 H19 2 0.411868 0.712722 0.805408 11.00000 -1.20000 AFIX 0 C20 1 0.432540 0.742981 0.722199 11.00000 0.07691 0.13525 = 0.10596 -0.02124 0.01354 -0.00515 C21 1 0.390012 0.759286 0.707855 11.00000 0.06687 0.13717 = 0.08642 -0.01382 0.01082 -0.01462 C22 1 0.333615 0.778501 0.694321 11.00000 0.05558 0.13861 = 0.09994 -0.01417 0.00745 -0.00990 C23 1 0.282910 0.790797 0.728628 11.00000 0.06892 0.14878 = 0.10000 -0.01465 0.01103 -0.01499 AFIX 43 H23 2 0.283105 0.786569 0.761819 11.00000 -1.20000 AFIX 0 C24 1 0.232278 0.809408 0.712394 11.00000 0.08523 0.14164 = 0.11377 -0.00321 0.03177 -0.00756 AFIX 43 H24 2 0.198874 0.817994 0.735058 11.00000 -1.20000 AFIX 0 C25 1 0.230350 0.815405 0.663982 11.00000 0.08369 0.12810 = 0.10000 -0.01476 0.01700 0.00147 AFIX 43 H25 2 0.198020 0.828498 0.654196 11.00000 -1.20000 AFIX 0 N26 3 0.274382 0.802755 0.629800 11.00000 0.05904 0.12600 = 0.09031 0.00076 0.01078 -0.00870 C27 1 0.325423 0.785325 0.645217 11.00000 0.06006 0.12883 = 0.10613 -0.00990 0.02552 0.00107 AFIX 43 H27 2 0.358006 0.777083 0.621637 11.00000 -1.20000 AFIX 0 PART 1 N1 3 0.297912 0.546045 0.627036 31.00000 0.13959 0.08892 = 0.22389 -0.00128 -0.00433 -0.00760 C2 1 0.300804 0.524938 0.647990 31.00000 0.19509 0.10789 = 0.20426 0.00348 -0.03459 -0.00609 AFIX 43 H2 2 0.291016 0.511888 0.628307 31.00000 -1.20000 AFIX 0 C3 1 0.317760 0.521779 0.697715 31.00000 0.18336 0.13877 = 0.20068 0.01550 -0.02459 -0.01768 AFIX 43 H3 2 0.318118 0.506962 0.711677 31.00000 -1.20000 AFIX 0 C4 1 0.334157 0.541337 0.726008 31.00000 0.13788 0.14936 = 0.19633 0.00373 0.00159 -0.01492 AFIX 43 H4 2 0.344979 0.539745 0.759700 31.00000 -1.20000 AFIX 0 C5 1 0.334684 0.563360 0.704760 31.00000 0.13734 0.14201 = 0.20893 0.00017 -0.00688 -0.03421 C6 1 0.314281 0.564775 0.654203 31.00000 0.10830 0.10843 = 0.20577 -0.00283 -0.00469 -0.01427 AFIX 43 H6 2 0.312181 0.579369 0.639262 31.00000 -1.20000 AFIX 0 C7 1 0.354552 0.584025 0.732385 31.00000 0.16002 0.16316 = 0.20576 -0.01083 0.00561 -0.04926 PART 2 N1 3 0.266705 0.547803 0.631925 -31.00000 0.13454 0.10838 = 0.20595 -0.00064 0.00297 0.00768 C2 1 0.240087 0.528866 0.656656 -31.00000 0.16347 0.13910 = 0.20390 0.01622 -0.01499 -0.01614 AFIX 43 H2A 2 0.213262 0.516879 0.638804 -31.00000 -1.20000 AFIX 0 C3 1 0.249780 0.525972 0.706659 -31.00000 0.17713 0.12689 = 0.20581 0.01285 -0.02688 -0.01742 AFIX 43 H3A 2 0.230977 0.512371 0.722263 -31.00000 -1.20000 AFIX 0 C4 1 0.288444 0.543968 0.733022 -31.00000 0.18967 0.13294 = 0.21525 0.01121 -0.02858 -0.02902 AFIX 43 H4A 2 0.296165 0.542642 0.767022 -31.00000 -1.20000 AFIX 0 C5 1 0.315840 0.564096 0.708607 -31.00000 0.15523 0.13973 = 0.20681 0.00131 -0.00073 -0.02860 C6 1 0.304125 0.565085 0.657278 -31.00000 0.11279 0.12147 = 0.20511 0.00208 -0.00459 0.00179 AFIX 43 H6A 2 0.323222 0.578308 0.640369 -31.00000 -1.20000 AFIX 0 C7 1 0.347266 0.584133 0.734953 -31.00000 0.16570 0.16038 = 0.20704 -0.00980 0.00732 -0.04463 RESI 5 LIG PART 0 C8 1 -0.054948 0.608009 0.642146 11.00000 0.10643 0.09875 = 0.17360 -0.00860 0.03212 -0.01902 C9 1 -0.071357 0.630239 0.664376 11.00000 0.10557 0.10828 = 0.13609 -0.00605 0.01624 -0.00989 C10 1 -0.149454 0.641758 0.672320 11.00000 0.09218 0.10019 = 0.10688 0.00759 0.01213 -0.01635 AFIX 43 H10 2 -0.206751 0.636454 0.664303 11.00000 -1.20000 AFIX 0 N11 3 -0.129770 0.661947 0.693564 11.00000 0.06327 0.10977 = 0.10177 -0.00157 -0.00153 -0.00463 N12 3 -0.039563 0.664443 0.701967 11.00000 0.06153 0.11549 = 0.10800 -0.00622 -0.00090 0.00311 C13 1 -0.005369 0.645035 0.684765 11.00000 0.08624 0.09721 = 0.12157 -0.00616 0.01425 0.00637 AFIX 43 H13 2 0.055590 0.641419 0.685875 11.00000 -1.20000 AFIX 0 C14 1 -0.188571 0.680407 0.709419 11.00000 0.06678 0.08593 = 0.13703 0.00277 0.00203 -0.00663 AFIX 23 H14A 2 -0.171849 0.685310 0.742484 11.00000 -1.20000 H14B 2 -0.249963 0.674697 0.710562 11.00000 -1.20000 AFIX 0 N15 3 -0.183521 0.700103 0.676250 11.00000 0.06098 0.10479 = 0.08733 0.00071 0.00103 -0.00846 N16 3 -0.243126 0.702100 0.638314 11.00000 0.04631 0.12203 = 0.10083 0.00660 -0.00189 -0.00249 C17 1 -0.214622 0.720103 0.612729 11.00000 0.07065 0.12286 = 0.07509 -0.00053 0.00062 -0.01758 AFIX 43 H17 2 -0.242927 0.725532 0.584310 11.00000 -1.20000 AFIX 0 C18 1 -0.137152 0.730255 0.632751 11.00000 0.05264 0.12900 = 0.07078 -0.00001 -0.00082 -0.00710 C19 1 -0.119405 0.716493 0.675035 11.00000 0.06204 0.12853 = 0.06919 -0.00178 -0.00009 -0.00761 AFIX 43 H19 2 -0.072610 0.718438 0.697481 11.00000 -1.20000 AFIX 0 C20 1 -0.086635 0.749975 0.616980 11.00000 0.05233 0.11177 = 0.10440 -0.01325 0.01231 -0.00309 C21 1 -0.052437 0.767265 0.601012 11.00000 0.05056 0.12247 = 0.08179 -0.00361 -0.00679 -0.00806 C22 1 -0.011626 0.788112 0.583039 11.00000 0.05001 0.10686 = 0.09444 -0.00968 -0.00259 0.00021 C23 1 -0.060056 0.807101 0.566770 11.00000 0.05396 0.12438 = 0.10262 0.00796 -0.00029 -0.00390 AFIX 43 H23 2 -0.122517 0.806917 0.568732 11.00000 -1.20000 AFIX 0 C24 1 -0.017269 0.826229 0.547754 11.00000 0.06297 0.11211 = 0.14059 0.01560 0.00125 0.00151 AFIX 43 H24 2 -0.050044 0.838917 0.536183 11.00000 -1.20000 AFIX 0 C25 1 0.075593 0.826298 0.546102 11.00000 0.06141 0.10673 = 0.13516 0.00044 0.01860 -0.00543 AFIX 43 H25 2 0.105027 0.839595 0.534896 11.00000 -1.20000 AFIX 0 N26 3 0.124185 0.808056 0.559947 11.00000 0.05216 0.12341 = 0.10102 -0.00060 0.01152 -0.00175 C27 1 0.083149 0.789311 0.578906 11.00000 0.05157 0.11721 = 0.09519 -0.00499 0.00595 -0.01281 AFIX 43 H27 2 0.117739 0.776778 0.589614 11.00000 -1.20000 AFIX 0 PART 1 N1 3 0.069948 0.536866 0.568522 41.00000 0.11585 0.11495 = 0.20146 -0.04767 0.02228 -0.01896 C2 1 0.043001 0.520653 0.600446 41.00000 0.11527 0.11598 = 0.21471 -0.04672 0.01748 -0.03456 AFIX 43 H2 2 0.056780 0.505179 0.593506 41.00000 -1.20000 AFIX 0 C3 1 -0.004141 0.525403 0.643219 41.00000 0.12712 0.11721 = 0.21333 -0.02989 0.02203 -0.02576 AFIX 43 H3 2 -0.020799 0.513503 0.664702 41.00000 -1.20000 AFIX 0 C4 1 -0.025977 0.548436 0.653263 41.00000 0.12825 0.11937 = 0.20325 -0.02991 0.02404 -0.02208 AFIX 43 H4 2 -0.057406 0.552266 0.681860 41.00000 -1.20000 AFIX 0 C5 1 -0.000324 0.565764 0.620058 41.00000 0.10567 0.10885 = 0.20577 -0.04004 0.02650 -0.02642 C6 1 0.048652 0.559026 0.578441 41.00000 0.11055 0.11241 = 0.20771 -0.04611 0.02802 -0.02874 AFIX 43 H6 2 0.067423 0.570524 0.556503 41.00000 -1.20000 AFIX 0 C7 1 -0.025750 0.589633 0.627833 41.00000 0.10065 0.11008 = 0.19850 -0.03097 0.02840 -0.02238 PART 2 N1 3 0.125178 0.550249 0.566256 -41.00000 0.10376 0.08595 = 0.17709 -0.01367 0.01907 -0.01301 C2 1 0.071933 0.533536 0.548961 -41.00000 0.10227 0.12562 = 0.20291 -0.05252 0.02486 -0.01362 AFIX 43 H2A 2 0.098825 0.520662 0.534177 -41.00000 -1.20000 AFIX 0 C3 1 -0.020388 0.534063 0.551531 -41.00000 0.11119 0.13546 = 0.23911 -0.05535 0.06822 -0.01094 AFIX 43 H3A 2 -0.054224 0.522008 0.538002 -41.00000 -1.20000 AFIX 0 C4 1 -0.062733 0.552711 0.574461 -41.00000 0.11922 0.15352 = 0.23772 -0.06820 0.04442 -0.01407 AFIX 43 H4A 2 -0.125126 0.553627 0.576137 -41.00000 -1.20000 AFIX 0 C5 1 -0.008446 0.570025 0.594894 -41.00000 0.11214 0.10692 = 0.16936 -0.02556 0.02557 -0.01710 C6 1 0.084202 0.567429 0.590355 -41.00000 0.11861 0.09436 = 0.18739 -0.02863 0.01919 -0.03061 AFIX 43 H6A 2 0.120375 0.578603 0.605375 -41.00000 -1.20000 AFIX 0 C7 1 -0.042689 0.589636 0.621625 -41.00000 0.10845 0.11268 = 0.21918 -0.03615 0.03583 -0.02797 RESI 6 LIG PART 0 C8 1 0.071802 0.620296 0.401082 11.00000 0.08266 0.12677 = 0.12821 -0.03428 -0.00439 -0.00700 C9 1 0.024630 0.641396 0.390983 11.00000 0.07406 0.14388 = 0.10103 -0.03050 0.00941 0.00404 C10 1 0.020903 0.653799 0.347639 11.00000 0.06765 0.17857 = 0.08846 -0.03055 -0.01199 0.01193 AFIX 43 H10 2 0.048315 0.649855 0.317887 11.00000 -1.20000 AFIX 0 N11 3 -0.030481 0.672935 0.356503 11.00000 0.05629 0.15960 = 0.09238 -0.02729 -0.00126 -0.00781 N12 3 -0.057906 0.673894 0.404649 11.00000 0.06278 0.17525 = 0.09716 -0.00531 0.01449 0.02599 C13 1 -0.024684 0.655050 0.424774 11.00000 0.09006 0.13150 = 0.11542 -0.01179 0.01574 0.01706 AFIX 43 H13 2 -0.032718 0.651082 0.457815 11.00000 -1.20000 AFIX 0 C14 1 -0.052382 0.692264 0.323570 11.00000 0.06668 0.17812 = 0.09243 -0.02411 -0.00812 -0.00115 AFIX 23 H14A 2 -0.057721 0.686497 0.289988 11.00000 -1.20000 H14B 2 -0.109955 0.698848 0.333065 11.00000 -1.20000 AFIX 0 N15 3 0.015165 0.710115 0.325290 11.00000 0.06309 0.15959 = 0.07844 -0.01378 -0.00293 0.00441 N16 3 0.091335 0.707533 0.296992 11.00000 0.06859 0.17967 = 0.08834 -0.02049 0.00915 -0.01514 C17 1 0.140449 0.725849 0.307986 11.00000 0.06814 0.18082 = 0.08805 -0.00874 0.00962 -0.00256 AFIX 43 H17 2 0.196699 0.728884 0.294376 11.00000 -1.20000 AFIX 0 C18 1 0.097627 0.740383 0.342945 11.00000 0.05970 0.14267 = 0.08359 -0.00132 0.00589 0.00370 C19 1 0.017448 0.729233 0.353059 11.00000 0.05737 0.13854 = 0.10504 -0.01087 -0.00421 0.00800 AFIX 43 H19 2 -0.026629 0.734157 0.375113 11.00000 -1.20000 AFIX 0 C20 1 0.135367 0.761204 0.363189 11.00000 0.05836 0.12300 = 0.11873 0.01039 0.00976 0.01174 C21 1 0.168185 0.778842 0.378016 11.00000 0.05925 0.13621 = 0.09613 0.00992 0.01754 -0.00052 C22 1 0.207118 0.798028 0.403683 11.00000 0.04341 0.12798 = 0.12023 0.00893 0.01075 -0.00094 C23 1 0.235659 0.818241 0.381216 11.00000 0.07671 0.12454 = 0.10550 0.00469 0.02452 0.00525 AFIX 43 H23 2 0.231706 0.819639 0.347033 11.00000 -1.20000 AFIX 0 C24 1 0.270177 0.836532 0.408720 11.00000 0.07789 0.11989 = 0.12314 0.00354 0.02870 -0.00629 AFIX 43 H24 2 0.289270 0.850350 0.394105 11.00000 -1.20000 AFIX 0 C25 1 0.274546 0.833002 0.459332 11.00000 0.08070 0.10671 = 0.13087 -0.00742 0.03069 -0.01113 AFIX 43 H25 2 0.296026 0.845206 0.478648 11.00000 -1.20000 AFIX 0 N26 3 0.250380 0.813497 0.482443 11.00000 0.03393 0.12320 = 0.12887 0.01397 0.00304 -0.00793 C27 1 0.215470 0.796309 0.455210 11.00000 0.04466 0.11918 = 0.11966 0.01660 0.00199 -0.00831 AFIX 43 H27 2 0.196099 0.782781 0.470893 11.00000 -1.20000 AFIX 0 PART 1 N1 3 0.227038 0.554196 0.477131 51.00000 0.09080 0.09677 = 0.17540 -0.02143 0.02914 0.02161 C2 1 0.242358 0.540484 0.438226 51.00000 0.10045 0.08996 = 0.17039 -0.02430 -0.00352 0.02264 AFIX 43 H2 2 0.274623 0.526806 0.443382 51.00000 -1.20000 AFIX 0 C3 1 0.213528 0.545249 0.390895 51.00000 0.14363 0.11599 = 0.17376 -0.00010 -0.00312 0.00438 AFIX 43 H3 2 0.226236 0.535138 0.364941 51.00000 -1.20000 AFIX 0 C4 1 0.165055 0.565543 0.383101 51.00000 0.12890 0.13173 = 0.14909 -0.00066 0.01322 0.01789 AFIX 43 H4 2 0.142145 0.568992 0.351957 51.00000 -1.20000 AFIX 0 C5 1 0.151126 0.580697 0.422537 51.00000 0.09718 0.11642 = 0.15315 0.00191 0.03366 -0.01562 C6 1 0.183955 0.574210 0.468740 51.00000 0.08096 0.08534 = 0.15430 -0.01767 0.03430 0.00285 AFIX 43 H6 2 0.175398 0.584363 0.495131 51.00000 -1.20000 AFIX 0 C7 1 0.106979 0.602644 0.415064 51.00000 0.08275 0.12153 = 0.12626 -0.02831 -0.00019 -0.01086 PART 2 N1 3 0.231328 0.559284 0.485006 -51.00000 0.07628 0.08482 = 0.17332 -0.00658 0.00699 -0.00150 C2 1 0.272227 0.546623 0.450238 -51.00000 0.10036 0.10382 = 0.19452 -0.02665 0.01022 0.00472 AFIX 43 H2A 2 0.306273 0.533867 0.460266 -51.00000 -1.20000 AFIX 0 C3 1 0.267049 0.551286 0.400813 -51.00000 0.13933 0.13728 = 0.19689 -0.01090 0.02154 0.01319 AFIX 43 H3A 2 0.298147 0.542327 0.377810 -51.00000 -1.20000 AFIX 0 C4 1 0.213758 0.569855 0.386241 -51.00000 0.13833 0.12376 = 0.17679 -0.02205 0.01995 0.00170 AFIX 43 H4A 2 0.206180 0.573048 0.352793 -51.00000 -1.20000 AFIX 0 C5 1 0.171576 0.583730 0.421348 -51.00000 0.07389 0.11399 = 0.15708 -0.01175 0.00792 -0.01695 C6 1 0.184426 0.577954 0.470713 -51.00000 0.07973 0.08505 = 0.16382 -0.00180 0.02807 -0.01162 AFIX 43 H6A 2 0.159287 0.587498 0.494831 -51.00000 -1.20000 AFIX 0 C7 1 0.115687 0.602921 0.406735 -51.00000 0.07282 0.11890 = 0.14119 -0.02762 0.01100 -0.00591 RESI 7 BF4 PART 0 B1 7 0.283436 0.878618 0.579702 11.00000 0.13607 0.05259 = 0.18701 0.02968 0.02710 0.00447 PART 1 F2 8 0.240517 0.861218 0.574141 10.50000 0.17023 0.04218 = 0.15776 -0.00640 0.00959 0.01950 F3 8 0.352262 0.876103 0.547709 10.50000 0.11412 0.22837 = 0.17288 0.02680 0.00080 0.03346 F4 8 0.234943 0.898742 0.562091 10.50000 0.10629 0.13415 = 0.25662 0.12075 0.01001 -0.01347 F5 8 0.316057 0.884291 0.626107 10.50000 0.11132 0.11165 = 0.21678 -0.00764 -0.01228 0.03257 PART 2 F2 8 0.346476 0.878019 0.542152 10.50000 0.09639 0.11273 = 0.21687 0.04964 0.03938 0.01419 F3 8 0.328598 0.874274 0.621950 10.50000 0.13817 0.13739 = 0.21217 0.03293 0.01944 0.05916 F4 8 0.247111 0.855436 0.587826 10.50000 0.13170 0.08689 = 0.29244 0.05413 0.05661 0.00762 F5 8 0.232437 0.896761 0.582541 10.50000 0.11282 0.06667 = 0.12784 0.00847 0.01774 -0.00729 RESI 8 BF4 PART 0 B1 7 0.236332 0.874916 0.288085 11.00000 0.12355 0.17219 = 0.09851 -0.01098 -0.00976 0.00343 PART 1 F2 8 0.190309 0.875068 0.243264 10.25000 0.06030 0.17133 = 0.08523 0.01868 0.01040 0.02010 F3 8 0.170419 0.864911 0.320636 10.25000 0.14356 0.13934 = 0.06492 -0.04074 0.01356 -0.02128 F4 8 0.303200 0.859462 0.286802 10.25000 0.10219 0.19393 = 0.04869 -0.03682 -0.03082 0.00777 F5 8 0.245238 0.896895 0.307570 10.25000 0.09262 0.16344 = 0.13074 -0.00335 0.02406 -0.02801 PART 2 F2 8 0.223883 0.894319 0.319949 10.25000 0.12730 0.17086 = 0.11760 -0.00607 0.03119 0.00713 F3 8 0.320767 0.865026 0.296597 10.25000 0.12998 0.16776 = 0.11348 -0.01518 0.02742 0.01980 F4 8 0.220107 0.881910 0.241558 10.25000 0.14015 0.24182 = 0.09754 0.01798 0.02016 0.01963 F5 8 0.178787 0.856986 0.307484 10.25000 0.15386 0.20071 = 0.13579 -0.03312 -0.03514 0.00513 PART 3 F2 8 0.294500 0.856090 0.287886 10.25000 0.06868 0.16849 = 0.11554 -0.02793 0.00056 -0.01676 F3 8 0.187161 0.865932 0.246492 10.25000 0.10287 0.25309 = 0.08388 -0.01004 -0.02788 -0.01332 F4 8 0.185606 0.874609 0.330269 10.25000 0.15084 0.15380 = 0.08745 -0.03581 -0.01305 0.01838 F5 8 0.277180 0.894278 0.280668 10.25000 0.15368 0.17365 = 0.13906 -0.01957 -0.00636 -0.01079 PART 4 F2 8 0.253147 0.851582 0.289811 10.25000 0.14871 0.16354 = 0.10641 -0.02253 0.00025 -0.01714 F3 8 0.228813 0.886496 0.332484 10.25000 0.16414 0.17449 = 0.10162 -0.01279 -0.01035 -0.00794 F4 8 0.328374 0.878164 0.277364 10.25000 0.12285 0.19082 = 0.12378 0.00238 -0.02195 -0.01705 F5 8 0.181967 0.880994 0.250217 10.25000 0.12492 0.22629 = 0.11126 0.00973 -0.02891 -0.02189 RESI 9 BF4 PART 0 RESI 10 BF4 PART -1 B1 7 0.247745 0.747264 0.847210 10.50000 0.03925 0.17491 = 0.07371 -0.00577 0.01221 -0.00919 F2 8 0.295702 0.728077 0.837072 10.50000 0.13323 0.21689 = 0.11575 0.02970 0.02637 0.07265 F3 8 0.205289 0.753893 0.804694 10.50000 0.12009 0.19774 = 0.10573 0.01288 -0.01354 0.00339 F4 8 0.188773 0.739430 0.881555 10.50000 0.04731 0.18841 = 0.09529 0.00876 0.00635 -0.00875 F5 8 0.291124 0.766420 0.857604 10.50000 0.17391 0.24844 = 0.14043 -0.04031 0.05000 -0.10305 RESI 11 CHL PART 1 C1 1 0.052372 0.878520 0.148480 71.00000 0.16927 0.22335 = 0.14717 -0.01726 0.00231 0.07579 AFIX 13 H1 2 0.040279 0.884674 0.181617 71.00000 -1.20000 AFIX 0 CL2 9 0.147531 0.895341 0.129617 71.00000 0.19095 0.26392 = 0.16663 0.03171 -0.00069 0.07510 CL3 9 0.089367 0.850784 0.161004 71.00000 0.21854 0.19446 = 0.29719 -0.00930 -0.12988 0.04196 CL4 9 -0.043563 0.882029 0.121107 71.00000 0.18262 0.21950 = 0.19782 0.00467 -0.02374 0.09023 PART 2 C1 1 0.031573 0.870973 0.165109 -71.00000 0.17368 0.25345 = 0.15012 -0.00750 -0.04717 0.05988 AFIX 13 H1A 2 0.037429 0.881179 0.193985 -71.00000 -1.20000 AFIX 0 CL2 9 0.120816 0.872144 0.123995 -71.00000 0.24999 0.31295 = 0.16686 -0.00765 0.00007 -0.01483 CL3 9 0.050529 0.841139 0.176952 -71.00000 0.23439 0.24331 = 0.12998 -0.02477 -0.01052 0.04347 CL4 9 -0.069740 0.873178 0.134096 -71.00000 0.22950 0.34337 = 0.18258 -0.02477 -0.11683 0.03928 PART 0 RESI 0 RESI 9 BF4 PART 1 PART 0 RESI 0 RESI 9 BF4 PART 2 PART 0 RESI 0 RESI 9 BF4 B1 7 0.241701 0.483901 0.511571 11.00000 0.10328 0.15414 = 0.19004 0.02434 0.00944 0.02467 F3 8 0.243879 0.491746 0.560368 11.00000 0.29040 0.16706 = 0.22364 -0.02361 -0.01935 -0.00748 F4 8 0.172434 0.494034 0.479972 11.00000 0.17416 0.26917 = 0.26175 0.03164 0.00367 0.06070 RESI 0 RESI 9 BF4 PART 1 F2 8 0.225919 0.461100 0.524200 61.00000 0.17181 0.11866 = 0.35517 -0.02307 0.08121 0.01209 F5 8 0.311890 0.486861 0.476070 61.00000 0.18129 0.25693 = 0.33691 0.11638 0.10472 0.08549 PART 0 RESI 0 RESI 9 BF4 PART 2 F2 8 0.242573 0.461482 0.500920 -61.00000 0.08567 0.17844 = 0.30847 -0.04627 0.03412 0.01938 F5 8 0.310980 0.498286 0.492126 -61.00000 0.20929 0.25012 = 0.33440 0.03356 0.01306 -0.09147 PART 0 RESI 0 RESI 1 CHL RESI 0 RESI 1 CHL C1 1 0.140775 0.414836 0.448169 10.50000 0.12794 0.09121 = 0.28846 0.01155 -0.00626 0.02148 AFIX 13 H1 2 0.196238 0.422398 0.459422 10.50000 -1.20000 AFIX 0 CL2 9 0.171221 0.397101 0.401481 10.50000 0.12855 0.17357 = 0.24742 0.03985 -0.03666 0.00675 CL3 9 0.103091 0.398632 0.497235 10.50000 0.14513 0.13727 = 0.26959 0.01913 -0.00286 0.03010 CL4 9 0.067509 0.437152 0.433393 10.50000 0.13193 0.11875 = 0.43765 -0.00434 -0.09434 0.00643 RESI 0 HKLF 4 REM sol_new2_a.res in Ccc2 REM wR2 = 0.2491, GooF = S = 1.052, Restrained GooF = 0.972 for all data REM R1 = 0.0784 for 12659 Fo > 4sig(Fo) and 0.0904 for all 16236 data REM 1743 parameters refined using 4175 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.693, deepest hole -0.592, 1-sigma level 0.087 Q1 1 0.2616 0.8264 0.5564 11.00000 0.05 1.69 Q2 1 0.2496 0.5673 0.5533 11.00000 0.05 1.69 Q3 1 0.2615 0.7909 0.5566 11.00000 0.05 1.61 Q4 1 0.2553 0.7683 0.5418 11.00000 0.05 1.20 Q5 1 0.2398 0.5344 0.5530 11.00000 0.05 0.71 Q6 1 0.2500 0.7500 0.5126 10.50000 0.05 0.59 Q7 1 -0.0319 0.8978 0.3713 11.00000 0.05 0.52 Q8 1 0.1166 0.8925 0.4287 11.00000 0.05 0.46 Q9 1 0.2477 0.8770 0.5529 11.00000 0.05 0.42 Q10 1 0.2607 0.8186 0.6301 11.00000 0.05 0.41 Q11 1 0.0929 0.9321 0.3946 11.00000 0.05 0.41 Q12 1 0.2435 0.4087 0.3873 11.00000 0.05 0.39 Q13 1 0.1406 0.4150 0.4307 11.00000 0.05 0.38 Q14 1 0.2161 0.4207 0.4211 11.00000 0.05 0.36 Q15 1 0.0354 0.8896 0.3989 11.00000 0.05 0.36 Q16 1 0.2484 0.8164 0.4011 11.00000 0.05 0.33 Q17 1 0.0574 0.9150 0.3911 11.00000 0.05 0.32 Q18 1 0.0433 0.3953 0.5080 11.00000 0.05 0.32 Q19 1 0.5467 0.7878 0.5052 11.00000 0.05 0.31 Q20 1 0.2269 0.9087 0.1225 11.00000 0.05 0.31 Q21 1 0.7807 0.6525 0.4953 11.00000 0.05 0.30 Q22 1 0.1594 0.4108 0.3634 11.00000 0.05 0.30 Q23 1 0.4006 0.7408 0.7052 11.00000 0.05 0.30 Q24 1 0.0463 0.8716 0.4212 11.00000 0.05 0.29 Q25 1 0.3370 0.7417 0.8642 11.00000 0.05 0.29 Q26 1 -0.0467 0.7843 0.5953 11.00000 0.05 0.29 Q27 1 0.1868 0.9166 0.1523 11.00000 0.05 0.28 Q28 1 0.5384 0.7725 0.5107 11.00000 0.05 0.28 Q29 1 0.1098 0.7513 0.4303 11.00000 0.05 0.28 Q30 1 0.0420 0.6568 0.4194 11.00000 0.05 0.27 Q31 1 0.3601 0.7593 0.6981 11.00000 0.05 0.27 Q32 1 0.1874 0.8719 0.5236 11.00000 0.05 0.27 Q33 1 -0.0092 0.6598 0.6842 11.00000 0.05 0.26 Q34 1 0.1086 0.5523 0.5547 11.00000 0.05 0.26 Q35 1 0.1037 0.8091 0.5655 11.00000 0.05 0.26 Q36 1 0.3887 0.7907 0.5508 11.00000 0.05 0.26 Q37 1 0.2500 0.7500 0.5940 10.50000 0.05 0.26 Q38 1 -0.0750 0.6446 0.6665 11.00000 0.05 0.26 Q39 1 0.0847 0.9064 0.1598 11.00000 0.05 0.26 Q40 1 -0.2365 0.7189 0.6508 11.00000 0.05 0.26 Q41 1 -0.1413 0.7342 0.6717 11.00000 0.05 0.25 Q42 1 0.1049 0.5924 0.7332 11.00000 0.05 0.25 Q43 1 -0.0629 0.7506 0.6032 11.00000 0.05 0.25 Q44 1 0.1834 0.8672 0.4725 11.00000 0.05 0.25 Q45 1 0.1819 0.3976 0.5606 11.00000 0.05 0.25 Q46 1 0.5777 0.7633 0.4843 11.00000 0.05 0.25 Q47 1 -0.0369 0.5834 0.5882 11.00000 0.05 0.24 Q48 1 0.1467 0.7796 0.3803 11.00000 0.05 0.24 Q49 1 0.1583 0.9038 0.4753 11.00000 0.05 0.24 Q50 1 0.2426 0.4296 0.5425 11.00000 0.05 0.24 Q51 1 0.0211 0.7114 0.3464 11.00000 0.05 0.24 Q52 1 -0.0500 0.5709 0.5932 11.00000 0.05 0.24 Q53 1 0.1200 0.7664 0.3697 11.00000 0.05 0.24 Q54 1 0.1817 0.4911 0.5905 11.00000 0.05 0.24 Q55 1 0.2576 0.8090 0.5172 11.00000 0.05 0.23 Q56 1 0.0896 0.8237 0.6827 11.00000 0.05 0.23 Q57 1 -0.0422 0.8489 0.1762 11.00000 0.05 0.23 Q58 1 0.1821 0.8392 0.6914 11.00000 0.05 0.23 Q59 1 0.4890 0.7100 0.7419 11.00000 0.05 0.22 Q60 1 0.3209 0.7761 0.6479 11.00000 0.05 0.22 Q61 1 0.2519 0.8176 0.7022 11.00000 0.05 0.22 Q62 1 0.2754 0.4620 0.4807 11.00000 0.05 0.22 Q63 1 -0.2279 0.7010 0.6238 11.00000 0.05 0.21 Q64 1 0.0611 0.9327 0.2065 11.00000 0.05 0.21 Q65 1 0.0264 0.7290 0.3312 11.00000 0.05 0.21 Q66 1 0.2564 0.8094 0.7264 11.00000 0.05 0.21 Q67 1 0.6873 0.7138 0.4397 11.00000 0.05 0.21 Q68 1 0.1214 0.7504 0.9201 11.00000 0.05 0.21 Q69 1 0.0726 0.8736 0.1531 11.00000 0.05 0.21 Q70 1 0.7218 0.6630 0.4188 11.00000 0.05 0.21 Q71 1 0.3739 0.6742 0.8116 11.00000 0.05 0.21 Q72 1 0.5763 0.7354 0.4729 11.00000 0.05 0.20 Q73 1 0.3394 0.7536 0.5195 11.00000 0.05 0.20 Q74 1 0.6177 0.6018 0.5079 11.00000 0.05 0.20 Q75 1 0.2317 0.4774 0.5642 11.00000 0.05 0.20 Q76 1 0.2410 0.4059 0.5284 11.00000 0.05 0.20 Q77 1 -0.1936 0.7178 0.6699 11.00000 0.05 0.20 Q78 1 0.2965 0.7950 0.6491 11.00000 0.05 0.20 Q79 1 -0.0340 0.6784 0.7013 11.00000 0.05 0.20 Q80 1 -0.0242 0.8077 0.5866 11.00000 0.05 0.20 Q81 1 0.1165 0.4026 0.5076 11.00000 0.05 0.19 Q82 1 -0.1203 0.8946 0.1741 11.00000 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26 6 19.21 -18.28 14 32 6 2.18 0.15 12 42 6 -0.76 1.69 6 58 6 -0.23 2.95 2 62 6 -0.97 0.05 15 1 7 0.36 0.66 15 3 7 0.36 0.19 15 23 7 -1.19 -1.15 13 37 7 2.53 -1.18 12 42 7 0.76 0.06 8 54 7 -0.15 0.03 6 58 7 -1.40 -4.15 5 59 7 0.15 1.66 3 61 7 -2.58 -1.90 2 62 7 0.10 -1.91 15 21 8 0.20 -0.08 14 30 8 -0.12 -0.79 11 45 8 4.73 0.80 10 48 8 0.74 0.03 9 51 8 -2.14 -0.09 4 60 8 1.46 0.12 0 62 8 1.45 -1.78 15 19 9 0.09 0.74 14 28 9 -0.88 -0.74 13 35 9 -1.67 -1.69 12 40 9 -1.59 2.32 7 55 9 -0.43 2.83 1 61 9 -1.15 -1.29 15 17 10 0.75 -0.18 11 43 10 -2.50 -2.51 8 52 10 0.84 1.03 6 56 10 -1.38 2.20 5 57 10 2.00 -2.16 3 59 10 1.31 -1.52 2 60 10 -3.28 1.65 15 13 11 0.21 -2.76 15 15 11 0.56 -2.55 12 38 11 3.05 -1.81 7 53 11 1.43 -1.61 15 9 12 0.29 0.05 15 11 12 -0.92 1.02 0 14 12 -16.96 -18.55 13 31 12 -0.75 0.82 12 36 12 -0.64 -2.25 11 41 12 -1.56 0.06 10 44 12 -1.08 -1.48 9 47 12 -0.72 0.75 8 50 12 -1.39 0.74 6 54 12 3.33 -0.90 2 58 12 1.84 0.76 15 1 13 -0.32 1.24 15 3 13 -1.13 2.53 14 20 13 1.06 0.69 13 29 13 -0.95 0.19 11 39 13 0.71 -1.35 7 51 13 -1.51 -0.03 4 56 13 -0.12 -0.04 14 18 14 -0.03 2.30 13 27 14 -0.79 1.71 10 42 14 0.83 2.72 9 45 14 0.02 -0.31 6 52 14 0.58 0.07 5 53 14 1.66 0.79 2 56 14 -1.38 1.19 14 12 15 1.07 -0.06 14 14 15 0.92 -0.24 10 40 15 2.95 1.58 9 43 15 0.76 1.04 8 46 15 0.24 1.16 14 0 16 -2.53 0.33 14 2 16 -1.33 0.99 14 4 16 0.19 1.10 14 6 16 1.27 0.80 14 8 16 0.38 0.06 13 21 16 -1.88 -1.45 12 28 16 0.52 -0.60 10 38 16 1.75 -0.06 7 47 16 -3.20 0.93 5 51 16 -3.18 0.16 4 52 16 0.89 1.04 3 53 16 -0.77 1.10 0 54 16 -2.48 1.54 2 54 16 2.14 0.55 13 17 17 0.01 -0.22 12 26 17 -1.16 0.18 11 31 17 -2.46 -1.79 10 36 17 -0.91 -1.26 5 49 17 -0.49 0.10 2 52 17 0.65 -1.34 1 53 17 -1.45 -1.26 13 11 18 -2.69 -0.38 12 22 18 2.86 -0.66 11 29 18 -0.40 1.44 10 34 18 0.84 -1.41 6 46 18 1.74 -1.22 1 51 18 0.98 1.06 12 18 19 0.09 0.65 6 44 19 -1.02 0.68 12 12 20 0.78 1.21 11 23 20 -0.34 -0.29 10 28 20 1.02 0.96 9 33 20 -1.63 1.46 6 42 20 -1.46 0.06 0 48 20 -0.96 -0.27 12 2 21 1.28 0.47 11 17 21 0.60 -3.07 8 34 21 -0.29 0.08 7 37 21 -1.93 1.25 6 40 21 0.01 1.76 11 11 22 1.44 0.34 10 20 22 -1.00 0.23 9 27 22 0.78 -1.68 7 35 22 0.38 -2.56 5 39 22 -0.70 0.09 0 44 22 -0.16 1.52 10 14 23 -0.44 -1.07 10 16 23 0.15 -0.90 9 23 23 0.17 0.67 8 28 23 -1.55 0.65 7 31 23 -0.49 -0.37 6 34 23 -2.63 -1.18 5 37 23 -0.72 -0.46 1 41 23 -2.15 1.14 10 0 24 3.40 5.68 10 2 24 2.54 3.98 10 4 24 1.72 1.42 10 6 24 0.97 -0.62 9 17 24 0.77 -0.52 8 24 24 -2.31 0.17 4 36 24 1.33 0.53 3 37 24 0.73 -1.00 2 38 24 2.02 1.48 1 39 24 -1.72 -0.98 9 7 25 0.80 -1.06 9 9 25 1.64 -0.93 8 18 25 1.26 -0.65 7 23 25 -0.63 1.98 6 28 25 0.95 1.35 4 32 25 -0.54 2.03 8 10 26 -2.28 -2.09 7 19 26 3.42 0.30 3 31 26 0.52 1.79 0 32 26 0.13 1.94 2 32 26 -1.09 1.36 7 9 27 0.51 2.52 7 11 27 0.62 2.56 6 16 27 3.50 -0.50 5 21 27 0.68 -4.85 4 24 27 0.50 0.66 2 28 27 -1.86 2.09 1 29 27 0.16 1.09 6 2 28 2.63 -4.22 6 4 28 1.38 -0.39 6 6 28 -0.97 1.35 6 8 28 0.80 1.83 5 13 28 2.43 -2.48 5 15 28 2.68 -2.59 4 18 28 -0.93 -0.09 3 21 28 0.47 -0.11 2 22 28 -1.01 1.04 1 23 28 0.18 1.53 0 24 28 -0.53 0.39 4 8 29 -2.62 -0.97 4 10 29 -1.63 -1.35 3 13 29 3.10 -0.29 2 16 29 0.14 -0.32 1 17 29 -2.05 1.53 2 0 30 1.21 -3.54 1 1 30 -4.94 4.89 2 2 30 3.24 -3.00 1 3 30 -3.88 1.79 0 4 30 8.60 3.08 2 4 30 -0.20 -2.23 1 5 30 -1.43 -0.70 0 6 30 0.80 2.97 1 7 30 0.82 -0.07 0 8 30 0.38 -0.30 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 60124) # 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 -0.023 0.000 0.284 1287 397 ' ' 2 -0.031 0.000 0.784 1287 397 ' ' 3 -0.029 0.500 0.284 1287 397 ' ' 4 -0.006 0.500 0.784 1287 397 ' ' 5 0.250 0.250 0.725 19 2 ' ' 6 0.250 0.750 0.225 19 2 ' ' 7 0.750 0.250 0.225 19 2 ' ' 8 0.750 0.750 0.725 19 2 ' ' # 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 4 0 0 5.488 6 0 0 8.247 1 1 0 1.415 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL sol_new2_a C c c 2 R = 0.13 CELL 14.8640 57.3550 27.0510 90.00 90.00 90.00 SPGR Ccc2 # Solvent Accessible Volume = 5237 # Electrons Found in S.A.V. = 1593 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.965 0.405 0.281 ! 2.91 eA-3 C102 0.346 0.488 0.368 ! 2.52 eA-3 C103 0.875 0.403 0.738 ! 2.50 eA-3 C104 0.719 0.463 0.262 ! 2.45 eA-3 C105 0.777 0.047 0.166 ! 2.27 eA-3 C106 0.503 0.465 0.923 ! 2.12 eA-3 C107 0.924 0.067 0.226 ! 2.00 eA-3 C108 1.000 0.501 0.422 ! 1.98 eA-3 C109 0.157 0.063 0.371 ! 1.84 eA-3 Q110 0.262 0.173 0.058 ! 1.81 eA-3 C111 0.393 0.438 0.755 ! 1.68 eA-3 C112 0.500 0.500 0.219 ! 1.65 eA-3 Q113 0.249 0.066 0.057 ! 1.62 eA-3 C114 0.065 0.443 0.225 ! 1.62 eA-3 C115 0.458 0.009 0.663 ! 1.57 eA-3 Q116 0.762 0.294 0.550 ! 1.56 eA-3 C117 0.016 0.499 0.686 ! 1.47 eA-3 C118 0.485 0.008 0.169 ! 1.45 eA-3 C119 0.272 0.013 0.327 ! 1.45 eA-3 C120 0.438 0.007 0.701 ! 1.45 eA-3 C121 0.499 0.501 0.172 ! 1.44 eA-3 C122 0.456 0.023 0.841 ! 1.36 eA-3 C123 0.016 0.043 0.348 ! 1.34 eA-3 Q124 0.174 0.450 0.376 ! 1.28 eA-3 C125 0.044 0.045 0.767 ! 1.25 eA-3 C126 0.535 0.089 0.734 ! 1.25 eA-3 C127 0.282 0.441 0.721 ! 1.22 eA-3 C128 0.560 0.481 0.882 ! 1.21 eA-3 C129 0.402 0.469 0.393 ! 1.19 eA-3 C130 0.462 0.450 0.797 ! 1.15 eA-3 C131 0.409 0.005 0.340 ! 1.15 eA-3 C132 0.046 0.440 0.315 ! 1.13 eA-3 Q133 0.252 0.232 0.042 ! 1.12 eA-3 C134 0.940 0.064 0.188 ! 1.07 eA-3 C135 0.457 0.457 0.726 ! 1.04 eA-3 C136 0.533 0.033 0.742 ! 1.04 eA-3 C137 0.130 0.436 0.744 ! 1.03 eA-3 C138 0.549 0.023 0.845 ! 1.03 eA-3 C139 0.472 0.023 0.216 ! 1.01 eA-3 C140 0.036 0.440 0.727 ! 1.00 eA-3 Q141 0.439 0.441 0.888 ! 1.00 eA-3 C142 0.041 0.048 0.694 ! 0.98 eA-3 C143 0.397 0.024 0.319 ! 0.95 eA-3 Q144 0.037 0.048 0.646 ! 0.95 eA-3 C145 0.546 0.041 0.695 ! 0.95 eA-3 C146 0.487 0.496 0.899 ! 0.94 eA-3 C147 0.228 0.426 0.695 ! 0.94 eA-3 Q148 0.754 0.071 0.907 ! 0.88 eA-3 C149 0.955 0.031 0.198 ! 0.88 eA-3 C150 0.452 0.022 0.899 ! 0.88 eA-3 C151 0.861 0.427 0.769 ! 0.88 eA-3 C152 0.681 0.425 0.219 ! 0.85 eA-3 C153 0.488 0.052 0.773 ! 0.85 eA-3 Q154 0.273 0.427 0.659 ! 0.85 eA-3 Q155 0.954 0.066 0.158 ! 0.83 eA-3 C156 0.861 0.027 0.286 ! 0.81 eA-3 Q157 0.250 0.248 0.774 ! 0.80 eA-3 Q158 0.283 0.415 0.377 ! 0.79 eA-3 C159 0.076 0.466 0.293 ! 0.77 eA-3 C160 0.392 0.464 0.678 ! 0.76 eA-3 Q161 0.234 0.465 0.055 ! 0.73 eA-3 Q162 0.523 0.019 0.888 ! 0.73 eA-3 C163 0.910 0.019 0.225 ! 0.73 eA-3 C164 0.481 0.066 0.774 ! 0.73 eA-3 Q165 0.014 0.066 0.366 ! 0.70 eA-3 C166 0.970 0.011 0.767 ! 0.70 eA-3 Q167 0.250 0.251 0.008 ! 0.69 eA-3 C168 0.563 0.042 0.205 ! 0.68 eA-3 Q169 0.536 0.426 0.847 ! 0.66 eA-3 C170 0.135 0.442 0.303 ! 0.65 eA-3 C171 0.307 0.485 0.771 ! 0.65 eA-3 Q172 0.337 0.007 0.619 ! 0.63 eA-3 C173 0.923 0.427 0.226 ! 0.62 eA-3 Q174 0.864 0.421 0.841 ! 0.61 eA-3 C175 0.857 0.023 0.205 ! 0.61 eA-3 C176 0.847 0.446 0.827 ! 0.60 eA-3 Q177 0.095 0.384 0.220 ! 0.56 eA-3 Q178 0.590 0.067 0.860 ! 0.56 eA-3 Q179 0.299 0.105 0.317 ! 0.56 eA-3 Q180 0.504 0.423 0.319 ! 0.55 eA-3 Q181 0.065 0.452 0.350 ! 0.54 eA-3 Q182 0.797 0.047 0.943 ! 0.54 eA-3 Q183 0.740 0.192 0.585 ! 0.54 eA-3 C184 0.500 0.500 0.344 ! 0.54 eA-3 Q185 0.117 0.043 0.868 ! 0.54 eA-3 Q186 0.445 0.414 0.805 ! 0.54 eA-3 Q187 0.738 0.086 0.241 ! 0.52 eA-3 Q188 0.527 0.400 0.865 ! 0.52 eA-3 C189 0.873 0.007 0.304 ! 0.52 eA-3 Q190 0.092 0.468 0.408 ! 0.51 eA-3 C191 0.322 0.484 0.815 ! 0.50 eA-3 ) ; _shelx_fab_checksum 94206 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x, -y, z+1/2' '-x, y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-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 Pd01 Pd 0.26122(5) 0.80897(2) 0.55619(5) 0.0892(4) Uani 1 1 d . . . . . Pd2 Pd 0.25661(8) 0.55095(2) 0.55455(9) 0.1279(6) Uani 1 1 d . U . . . Br1_2^b Br 0.250000 0.750000 0.54174(8) 0.0862(5) Uani 1 2 d S T P A 2 C1_2^b C 0.0999(17) 0.8795(4) 0.4247(8) 0.114(10) Uani 0.5 1 d D U P B 2 H1_2^b H 0.147606 0.877228 0.400159 0.137 Uiso 0.5 1 calc R U P B 2 Cl2_2^b Cl 0.1568(5) 0.88380(13) 0.4767(4) 0.121(2) Uani 0.5 1 d D U P B 2 Cl3_2^b Cl 0.0363(6) 0.90112(14) 0.3993(4) 0.136(3) Uani 0.5 1 d D U P B 2 Cl4_2^b Cl 0.0440(4) 0.85188(12) 0.4254(2) 0.0958(17) Uani 0.5 1 d D U P B 2 C8_3 C 0.6184(11) 0.6070(2) 0.5007(8) 0.139(6) Uani 1 1 d D U . . . C9_3 C 0.6669(8) 0.6281(2) 0.4906(6) 0.127(4) Uani 1 1 d D U . . . C10_3 C 0.6663(9) 0.6408(3) 0.4469(6) 0.124(4) Uani 1 1 d D U . . . H10_3 H 0.636116 0.637159 0.417852 0.148 Uiso 1 1 calc R U . . . N11_3 N 0.7179(7) 0.6595(2) 0.4554(4) 0.117(3) Uani 1 1 d D U . . . N12_3 N 0.7508(7) 0.6604(2) 0.5019(5) 0.128(4) Uani 1 1 d D U . . . C13_3 C 0.7196(9) 0.6413(3) 0.5229(5) 0.132(5) Uani 1 1 d D U . . . H13_3 H 0.731212 0.637160 0.555528 0.159 Uiso 1 1 calc R U . . . C14_3 C 0.7296(9) 0.6794(2) 0.4216(7) 0.117(4) Uani 1 1 d D U . . . H14A_3 H 0.790860 0.685163 0.423505 0.141 Uiso 1 1 calc R U . . . H14B_3 H 0.718126 0.674542 0.387801 0.141 Uiso 1 1 calc R U . . . N15_3 N 0.6671(5) 0.69773(18) 0.4355(4) 0.098(3) Uani 1 1 d D U . . . N16_3 N 0.5770(6) 0.6950(2) 0.4269(5) 0.118(4) Uani 1 1 d D U . . . C17_3 C 0.5415(7) 0.7147(2) 0.4426(5) 0.114(4) Uani 1 1 d D U . . . H17_3 H 0.480336 0.717988 0.441013 0.137 Uiso 1 1 calc R U . . . C18_3 C 0.6057(7) 0.73006(17) 0.4621(4) 0.094(3) Uani 1 1 d D U . . . C19_3 C 0.6859(7) 0.7184(2) 0.4566(4) 0.094(3) Uani 1 1 d D U . . . H19_3 H 0.742496 0.723779 0.465812 0.112 Uiso 1 1 calc R U . . . C20_3 C 0.5892(8) 0.75249(18) 0.4824(5) 0.095(3) Uani 1 1 d D U . . . C21_3 C 0.5665(7) 0.77087(18) 0.4991(4) 0.090(3) Uani 1 1 d D U . . . C22_3 C 0.5304(6) 0.79105(18) 0.5212(4) 0.092(3) Uani 1 1 d D U . . . C23_3 C 0.5805(7) 0.80969(19) 0.5387(5) 0.096(3) Uani 1 1 d D U . . . H23_3 H 0.642812 0.809700 0.535480 0.116 Uiso 1 1 calc R U . . . C24_3 C 0.5372(7) 0.8283(2) 0.5611(5) 0.101(3) Uani 1 1 d D U . . . H24_3 H 0.570030 0.840971 0.572845 0.121 Uiso 1 1 calc R U . . . C25_3 C 0.4462(7) 0.8279(2) 0.5657(5) 0.091(3) Uani 1 1 d D U . . . H25_3 H 0.417846 0.840369 0.581070 0.110 Uiso 1 1 calc R U . . . N26_3 N 0.3951(6) 0.81008(16) 0.5491(4) 0.092(3) Uani 1 1 d D U . . . C27_3 C 0.4369(6) 0.7924(2) 0.5269(4) 0.091(3) Uani 1 1 d D U . . . H27_3 H 0.402041 0.780275 0.514570 0.109 Uiso 1 1 calc R U . . . N1_3^a N 0.3928(13) 0.5513(4) 0.5490(12) 0.149(8) Uani 0.66(3) 1 d D U P C 1 C2_3^a C 0.4357(16) 0.5332(4) 0.5690(14) 0.170(10) Uani 0.66(3) 1 d D U P C 1 H2_3^a H 0.402090 0.520364 0.579044 0.204 Uiso 0.66(3) 1 calc R U P C 1 C3_3^a C 0.5277(16) 0.5327(4) 0.5755(14) 0.188(12) Uani 0.66(3) 1 d D U P C 1 H3_3^a H 0.555972 0.520056 0.590331 0.225 Uiso 0.66(3) 1 calc R U P C 1 C4_3^a C 0.5759(14) 0.5517(4) 0.5590(13) 0.171(9) Uani 0.66(3) 1 d D U P C 1 H4_3^a H 0.638067 0.551884 0.562840 0.206 Uiso 0.66(3) 1 calc R U P C 1 C5_3^a C 0.5329(13) 0.5705(3) 0.5367(9) 0.140(8) Uani 0.66(3) 1 d D U P C 1 C6_3^a C 0.4390(13) 0.5699(3) 0.5337(11) 0.121(8) Uani 0.66(3) 1 d D U P C 1 H6_3^a H 0.408177 0.582612 0.520910 0.146 Uiso 0.66(3) 1 calc R U P C 1 C7_3^a C 0.584(2) 0.5896(4) 0.5171(12) 0.154(10) Uani 0.66(3) 1 d D U P C 1 N1_3^b N 0.386(2) 0.5488(7) 0.525(2) 0.133(10) Uani 0.34(3) 1 d D U P C 2 C2_3^b C 0.431(3) 0.5287(6) 0.525(2) 0.156(13) Uani 0.34(3) 1 d D U P C 2 H2A_3^b H 0.398383 0.515049 0.529959 0.187 Uiso 0.34(3) 1 calc R U P C 2 C3_3^b C 0.522(3) 0.5270(5) 0.517(3) 0.177(12) Uani 0.34(3) 1 d D U P C 2 H3A_3^b H 0.550680 0.512539 0.517379 0.212 Uiso 0.34(3) 1 calc R U P C 2 C4_3^b C 0.570(2) 0.5472(6) 0.509(3) 0.161(13) Uani 0.34(3) 1 d D U P C 2 H4A_3^b H 0.631170 0.546604 0.501839 0.193 Uiso 0.34(3) 1 calc R U P C 2 C5_3^b C 0.525(2) 0.5685(4) 0.5102(19) 0.143(11) Uani 0.34(3) 1 d D U P C 2 C6_3^b C 0.433(2) 0.5684(6) 0.519(2) 0.137(12) Uani 0.34(3) 1 d D U P C 2 H6A_3^b H 0.402192 0.582590 0.520330 0.164 Uiso 0.34(3) 1 calc R U P C 2 C7_3^b C 0.574(3) 0.5899(6) 0.5043(19) 0.148(13) Uani 0.34(3) 1 d D U P C 2 C8_4 C 0.3768(17) 0.6017(3) 0.7527(7) 0.169(7) Uani 1 1 d D U . . . C9_4 C 0.3960(12) 0.6237(2) 0.7748(6) 0.136(5) Uani 1 1 d D U . . . C10_4 C 0.4767(12) 0.6350(3) 0.7834(7) 0.139(5) Uani 1 1 d D U . . . H10_4 H 0.533934 0.629647 0.775383 0.167 Uiso 1 1 calc R U . . . N11_4 N 0.4561(8) 0.6551(2) 0.8057(5) 0.124(4) Uani 1 1 d D U . . . N12_4 N 0.3669(8) 0.6575(2) 0.8145(5) 0.126(4) Uani 1 1 d D U . . . C13_4 C 0.3306(10) 0.6386(3) 0.7946(7) 0.144(5) Uani 1 1 d D U . . . H13_4 H 0.269198 0.635542 0.793807 0.173 Uiso 1 1 calc R U . . . C14_4 C 0.5169(11) 0.6737(3) 0.8197(5) 0.116(4) Uani 1 1 d D U . . . H14A_4 H 0.499485 0.679686 0.851888 0.139 Uiso 1 1 calc R U . . . H14B_4 H 0.577351 0.667505 0.822557 0.139 Uiso 1 1 calc R U . . . N15_4 N 0.5174(7) 0.6925(2) 0.7851(4) 0.107(3) Uani 1 1 d D U . . . N16_4 N 0.5798(8) 0.6937(2) 0.7486(5) 0.130(4) Uani 1 1 d D U . . . C17_4 C 0.5578(8) 0.7121(3) 0.7227(5) 0.121(4) Uani 1 1 d D U . . . H17_4 H 0.590303 0.717207 0.695361 0.145 Uiso 1 1 calc R U . . . C18_4 C 0.4806(6) 0.72321(19) 0.7402(4) 0.099(3) Uani 1 1 d D U . . . C19_4 C 0.4584(8) 0.7098(2) 0.7832(5) 0.109(4) Uani 1 1 d D U . . . H19_4 H 0.411868 0.712722 0.805408 0.131 Uiso 1 1 calc R U . . . C20_4 C 0.4325(9) 0.7430(2) 0.7222(5) 0.106(3) Uani 1 1 d D U . . . C21_4 C 0.3900(7) 0.7593(2) 0.7079(4) 0.097(3) Uani 1 1 d D U . . . C22_4 C 0.3336(7) 0.77850(18) 0.6943(4) 0.098(3) Uani 1 1 d D U . . . C23_4 C 0.2829(8) 0.7908(2) 0.7286(4) 0.106(3) Uani 1 1 d D U . . . H23_4 H 0.283105 0.786569 0.761819 0.127 Uiso 1 1 calc R U . . . C24_4 C 0.2323(9) 0.8094(2) 0.7124(5) 0.114(4) Uani 1 1 d D U . . . H24_4 H 0.198874 0.817994 0.735058 0.136 Uiso 1 1 calc R U . . . C25_4 C 0.2304(9) 0.8154(2) 0.6640(5) 0.104(4) Uani 1 1 d D U . . . H25_4 H 0.198020 0.828498 0.654196 0.125 Uiso 1 1 calc R U . . . N26_4 N 0.2744(6) 0.80275(19) 0.6298(4) 0.092(3) Uani 1 1 d D U . . . C27_4 C 0.3254(7) 0.7853(2) 0.6452(4) 0.098(3) Uani 1 1 d D U . . . H27_4 H 0.358006 0.777083 0.621637 0.118 Uiso 1 1 calc R U . . . N1_4^a N 0.298(3) 0.5460(6) 0.6270(13) 0.151(10) Uani 0.51(4) 1 d D U P C 1 C2_4^a C 0.301(4) 0.5249(5) 0.6480(15) 0.169(12) Uani 0.51(4) 1 d D U P C 1 H2_4^a H 0.291016 0.511888 0.628307 0.203 Uiso 0.51(4) 1 calc R U P C 1 C3_4^a C 0.318(4) 0.5218(5) 0.6977(15) 0.174(12) Uani 0.51(4) 1 d D U P C 1 H3_4^a H 0.318118 0.506962 0.711677 0.209 Uiso 0.51(4) 1 calc R U P C 1 C4_4^a C 0.334(3) 0.5413(5) 0.7260(13) 0.161(11) Uani 0.51(4) 1 d D U P C 1 H4_4^a H 0.344979 0.539745 0.759700 0.193 Uiso 0.51(4) 1 calc R U P C 1 C5_4^a C 0.335(3) 0.5634(4) 0.7048(14) 0.163(10) Uani 0.51(4) 1 d D U P C 1 C6_4^a C 0.314(4) 0.5648(5) 0.6542(14) 0.141(10) Uani 0.51(4) 1 d D U P C 1 H6_4^a H 0.312181 0.579369 0.639262 0.169 Uiso 0.51(4) 1 calc R U P C 1 C7_4^a C 0.355(3) 0.5840(5) 0.7324(19) 0.176(12) Uani 0.51(4) 1 d D U P C 1 N1_4^b N 0.267(3) 0.5478(7) 0.6319(14) 0.150(10) Uani 0.49(4) 1 d D U P C 2 C2_4^b C 0.240(3) 0.5289(6) 0.6567(17) 0.169(12) Uani 0.49(4) 1 d D U P C 2 H2A_4^b H 0.213262 0.516879 0.638804 0.203 Uiso 0.49(4) 1 calc R U P C 2 C3_4^b C 0.250(4) 0.5260(6) 0.7067(17) 0.170(12) Uani 0.49(4) 1 d D U P C 2 H3A_4^b H 0.230977 0.512371 0.722263 0.204 Uiso 0.49(4) 1 calc R U P C 2 C4_4^b C 0.288(4) 0.5440(6) 0.7330(15) 0.179(13) Uani 0.49(4) 1 d D U P C 2 H4A_4^b H 0.296165 0.542642 0.767022 0.215 Uiso 0.49(4) 1 calc R U P C 2 C5_4^b C 0.316(3) 0.5641(5) 0.7086(15) 0.167(10) Uani 0.49(4) 1 d D U P C 2 C6_4^b C 0.304(4) 0.5651(6) 0.6573(15) 0.146(10) Uani 0.49(4) 1 d D U P C 2 H6A_4^b H 0.323222 0.578308 0.640369 0.176 Uiso 0.49(4) 1 calc R U P C 2 C7_4^b C 0.347(3) 0.5841(5) 0.735(2) 0.178(13) Uani 0.49(4) 1 d D U P C 2 C8_5 C -0.0549(12) 0.6080(2) 0.6421(7) 0.126(5) Uani 1 1 d D U . . . C9_5 C -0.0714(9) 0.63024(18) 0.6644(5) 0.117(4) Uani 1 1 d D U . . . C10_5 C -0.1495(9) 0.64176(19) 0.6723(5) 0.100(3) Uani 1 1 d D U . . . H10_5 H -0.206751 0.636454 0.664303 0.120 Uiso 1 1 calc R U . . . N11_5 N -0.1298(5) 0.66195(16) 0.6936(4) 0.092(2) Uani 1 1 d D U . . . N12_5 N -0.0396(5) 0.66444(17) 0.7020(4) 0.095(3) Uani 1 1 d D U . . . C13_5 C -0.0054(7) 0.64503(19) 0.6848(5) 0.102(3) Uani 1 1 d D U . . . H13_5 H 0.055590 0.641419 0.685875 0.122 Uiso 1 1 calc R U . . . C14_5 C -0.1886(8) 0.68041(19) 0.7094(6) 0.097(3) Uani 1 1 d D U . . . H14A_5 H -0.171849 0.685310 0.742484 0.116 Uiso 1 1 calc R U . . . H14B_5 H -0.249963 0.674697 0.710562 0.116 Uiso 1 1 calc R U . . . N15_5 N -0.1835(5) 0.70010(15) 0.6763(3) 0.084(2) Uani 1 1 d D U . . . N16_5 N -0.2431(5) 0.70210(18) 0.6383(4) 0.090(3) Uani 1 1 d D U . . . C17_5 C -0.2146(7) 0.7201(2) 0.6127(4) 0.090(3) Uani 1 1 d D U . . . H17_5 H -0.242927 0.725532 0.584310 0.107 Uiso 1 1 calc R U . . . C18_5 C -0.1372(6) 0.73026(17) 0.6328(4) 0.084(3) Uani 1 1 d D U . . . C19_5 C -0.1194(7) 0.71649(19) 0.6750(4) 0.087(3) Uani 1 1 d D U . . . H19_5 H -0.072610 0.718438 0.697481 0.104 Uiso 1 1 calc R U . . . C20_5 C -0.0866(8) 0.74997(17) 0.6170(5) 0.089(3) Uani 1 1 d D U . . . C21_5 C -0.0524(7) 0.76727(17) 0.6010(4) 0.085(3) Uani 1 1 d D U . . . C22_5 C -0.0116(6) 0.78811(16) 0.5830(4) 0.084(3) Uani 1 1 d D U . . . C23_5 C -0.0601(7) 0.80710(18) 0.5668(5) 0.094(3) Uani 1 1 d D U . . . H23_5 H -0.122517 0.806917 0.568732 0.112 Uiso 1 1 calc R U . . . C24_5 C -0.0173(7) 0.8262(2) 0.5478(6) 0.105(4) Uani 1 1 d D U . . . H24_5 H -0.050044 0.838917 0.536183 0.126 Uiso 1 1 calc R U . . . C25_5 C 0.0756(7) 0.8263(2) 0.5461(5) 0.101(4) Uani 1 1 d D U . . . H25_5 H 0.105027 0.839595 0.534896 0.121 Uiso 1 1 calc R U . . . N26_5 N 0.1242(5) 0.80806(16) 0.5599(4) 0.092(2) Uani 1 1 d D U . . . C27_5 C 0.0831(6) 0.78931(19) 0.5789(4) 0.088(3) Uani 1 1 d D U . . . H27_5 H 0.117739 0.776778 0.589614 0.106 Uiso 1 1 calc R U . . . N1_5^a N 0.070(8) 0.5369(12) 0.569(4) 0.144(13) Uani 0.101(16) 1 d D U P D 1 C2_5^a C 0.043(7) 0.5207(8) 0.600(5) 0.149(16) Uani 0.101(16) 1 d D U P D 1 H2_5^a H 0.056780 0.505179 0.593506 0.178 Uiso 0.101(16) 1 calc R U P D 1 C3_5^a C -0.004(9) 0.5254(8) 0.643(5) 0.15(2) Uani 0.101(16) 1 d D U P D 1 H3_5^a H -0.020799 0.513503 0.664702 0.183 Uiso 0.101(16) 1 calc R U P D 1 C4_5^a C -0.026(8) 0.5484(9) 0.653(4) 0.15(2) Uani 0.101(16) 1 d D U P D 1 H4_5^a H -0.057406 0.552266 0.681860 0.180 Uiso 0.101(16) 1 calc R U P D 1 C5_5^a C 0.000(5) 0.5658(6) 0.620(3) 0.140(12) Uani 0.101(16) 1 d D U P D 1 C6_5^a C 0.049(8) 0.5590(10) 0.578(3) 0.144(11) Uani 0.101(16) 1 d D U P D 1 H6_5^a H 0.067423 0.570524 0.556503 0.172 Uiso 0.101(16) 1 calc R U P D 1 C7_5^a C -0.026(5) 0.5896(6) 0.628(3) 0.136(15) Uani 0.101(16) 1 d D U P D 1 N1_5^b N 0.1252(8) 0.55025(19) 0.5663(6) 0.122(4) Uani 0.899(16) 1 d D U P C 2 C2_5^b C 0.0719(10) 0.5335(3) 0.5490(9) 0.144(7) Uani 0.899(16) 1 d D U P C 2 H2A_5^b H 0.098825 0.520662 0.534177 0.172 Uiso 0.899(16) 1 calc R U P D 2 C3_5^b C -0.0204(10) 0.5341(3) 0.5515(9) 0.162(8) Uani 0.899(16) 1 d D U P C 2 H3A_5^b H -0.054224 0.522008 0.538002 0.194 Uiso 0.899(16) 1 calc R U P D 2 C4_5^b C -0.0627(10) 0.5527(3) 0.5745(9) 0.170(9) Uani 0.899(16) 1 d D U P C 2 H4A_5^b H -0.125126 0.553627 0.576137 0.204 Uiso 0.899(16) 1 calc R U P D 2 C5_5^b C -0.0084(9) 0.5700(2) 0.5949(6) 0.129(6) Uani 0.899(16) 1 d D U P C 2 C6_5^b C 0.0842(9) 0.5674(2) 0.5904(7) 0.133(6) Uani 0.899(16) 1 d D U P C 2 H6A_5^b H 0.120375 0.578603 0.605375 0.160 Uiso 0.899(16) 1 calc R U P D 2 C7_5^b C -0.0427(13) 0.5896(3) 0.6216(9) 0.147(7) Uani 0.899(16) 1 d D U P C 2 C8_6 C 0.0718(9) 0.62030(19) 0.4011(6) 0.113(4) Uani 1 1 d D U . . . C9_6 C 0.0246(7) 0.64140(19) 0.3910(5) 0.106(3) Uani 1 1 d D U . . . C10_6 C 0.0209(8) 0.6538(2) 0.3476(5) 0.112(4) Uani 1 1 d D U . . . H10_6 H 0.048315 0.649855 0.317887 0.134 Uiso 1 1 calc R U . . . N11_6 N -0.0305(6) 0.67293(19) 0.3565(3) 0.103(3) Uani 1 1 d D U . . . N12_6 N -0.0579(7) 0.6739(2) 0.4046(3) 0.112(3) Uani 1 1 d D U . . . C13_6 C -0.0247(9) 0.6551(2) 0.4248(4) 0.112(4) Uani 1 1 d D U . . . H13_6 H -0.032718 0.651082 0.457815 0.135 Uiso 1 1 calc R U . . . C14_6 C -0.0524(9) 0.6923(3) 0.3236(5) 0.112(4) Uani 1 1 d D U . . . H14A_6 H -0.057721 0.686497 0.289988 0.135 Uiso 1 1 calc R U . . . H14B_6 H -0.109955 0.698848 0.333065 0.135 Uiso 1 1 calc R U . . . N15_6 N 0.0152(6) 0.71011(19) 0.3253(3) 0.100(3) Uani 1 1 d D U . . . N16_6 N 0.0913(6) 0.7075(2) 0.2970(4) 0.112(3) Uani 1 1 d D U . . . C17_6 C 0.1404(7) 0.7258(2) 0.3080(4) 0.112(4) Uani 1 1 d D U . . . H17_6 H 0.196699 0.728884 0.294376 0.135 Uiso 1 1 calc R U . . . C18_6 C 0.0976(7) 0.74038(19) 0.3429(4) 0.095(3) Uani 1 1 d D U . . . C19_6 C 0.0174(8) 0.7292(2) 0.3531(5) 0.100(3) Uani 1 1 d D U . . . H19_6 H -0.026629 0.734157 0.375113 0.120 Uiso 1 1 calc R U . . . C20_6 C 0.1354(8) 0.76120(19) 0.3632(5) 0.100(3) Uani 1 1 d D U . . . C21_6 C 0.1682(8) 0.77884(19) 0.3780(4) 0.097(3) Uani 1 1 d D U . . . C22_6 C 0.2071(7) 0.79803(18) 0.4037(4) 0.097(3) Uani 1 1 d D U . . . C23_6 C 0.2357(8) 0.8182(2) 0.3812(5) 0.102(4) Uani 1 1 d D U . . . H23_6 H 0.231706 0.819639 0.347033 0.123 Uiso 1 1 calc R U . . . C24_6 C 0.2702(8) 0.8365(2) 0.4087(5) 0.107(4) Uani 1 1 d D U . . . H24_6 H 0.289270 0.850350 0.394105 0.128 Uiso 1 1 calc R U . . . C25_6 C 0.2745(9) 0.8330(2) 0.4593(5) 0.106(4) Uani 1 1 d D U . . . H25_6 H 0.296026 0.845206 0.478648 0.127 Uiso 1 1 calc R U . . . N26_6 N 0.2504(6) 0.81350(19) 0.4824(4) 0.095(3) Uani 1 1 d D U . . . C27_6 C 0.2155(7) 0.7963(2) 0.4552(4) 0.095(3) Uani 1 1 d D U . . . H27_6 H 0.196099 0.782781 0.470893 0.113 Uiso 1 1 calc R U . . . N1_6^a N 0.227(5) 0.5542(9) 0.4771(18) 0.121(10) Uani 0.31(5) 1 d D U P C 1 C2_6^a C 0.242(4) 0.5405(8) 0.438(2) 0.120(12) Uani 0.31(5) 1 d D U P C 1 H2_6^a H 0.274623 0.526806 0.443382 0.144 Uiso 0.31(5) 1 calc R U P C 1 C3_6^a C 0.214(5) 0.5452(8) 0.3909(19) 0.144(12) Uani 0.31(5) 1 d D U P C 1 H3_6^a H 0.226236 0.535138 0.364941 0.173 Uiso 0.31(5) 1 calc R U P C 1 C4_6^a C 0.165(5) 0.5655(8) 0.3831(17) 0.137(12) Uani 0.31(5) 1 d D U P C 1 H4_6^a H 0.142145 0.568992 0.351957 0.164 Uiso 0.31(5) 1 calc R U P C 1 C5_6^a C 0.151(3) 0.5807(5) 0.423(2) 0.122(10) Uani 0.31(5) 1 d D U P C 1 C6_6^a C 0.184(5) 0.5742(8) 0.4687(18) 0.107(11) Uani 0.31(5) 1 d D U P C 1 H6_6^a H 0.175398 0.584363 0.495131 0.128 Uiso 0.31(5) 1 calc R U P C 1 C7_6^a C 0.107(3) 0.6026(5) 0.415(3) 0.110(13) Uani 0.31(5) 1 d D U P C 1 N1_6^b N 0.2313(19) 0.5593(4) 0.4850(9) 0.111(5) Uani 0.69(5) 1 d D U P C 2 C2_6^b C 0.2722(19) 0.5466(5) 0.4502(12) 0.133(8) Uani 0.69(5) 1 d D U P C 2 H2A_6^b H 0.306273 0.533867 0.460266 0.159 Uiso 0.69(5) 1 calc R U P C 2 C3_6^b C 0.267(3) 0.5513(5) 0.4008(12) 0.158(10) Uani 0.69(5) 1 d D U P C 2 H3A_6^b H 0.298147 0.542327 0.377810 0.189 Uiso 0.69(5) 1 calc R U P C 2 C4_6^b C 0.214(2) 0.5699(4) 0.3862(9) 0.146(8) Uani 0.69(5) 1 d D U P C 2 H4A_6^b H 0.206180 0.573048 0.352793 0.176 Uiso 0.69(5) 1 calc R U P C 2 C5_6^b C 0.1716(15) 0.5837(3) 0.4213(10) 0.115(6) Uani 0.69(5) 1 d D U P C 2 C6_6^b C 0.184(2) 0.5780(4) 0.4707(9) 0.110(6) Uani 0.69(5) 1 d D U P C 2 H6A_6^b H 0.159287 0.587498 0.494831 0.131 Uiso 0.69(5) 1 calc R U P C 2 C7_6^b C 0.1157(16) 0.6029(3) 0.4067(14) 0.111(7) Uani 0.69(5) 1 d D U P C 2 B1_7 B 0.2834(14) 0.8786(2) 0.5797(8) 0.125(4) Uani 1 1 d D U . . . F2_7^a F 0.241(2) 0.8612(3) 0.5741(11) 0.123(8) Uani 0.5 1 d D U P E 1 F3_7^a F 0.352(4) 0.8761(11) 0.548(2) 0.172(14) Uani 0.5 1 d D U P E 1 F4_7^a F 0.235(2) 0.8987(6) 0.5621(17) 0.166(15) Uani 0.5 1 d D U P E 1 F5_7^a F 0.316(2) 0.8843(5) 0.6261(13) 0.147(8) Uani 0.5 1 d D U P E 1 F2_7^b F 0.346(3) 0.8780(6) 0.5422(19) 0.142(11) Uani 0.5 1 d D U P E 2 F3_7^b F 0.329(3) 0.8743(6) 0.6220(12) 0.163(9) Uani 0.5 1 d D U P E 2 F4_7^b F 0.247(2) 0.8554(5) 0.588(2) 0.170(14) Uani 0.5 1 d D U P E 2 F5_7^b F 0.2324(19) 0.8968(4) 0.5825(10) 0.102(6) Uani 0.5 1 d D U P E 2 B1_8 B 0.2363(13) 0.8749(4) 0.2881(7) 0.131(5) Uani 1 1 d D U . . . F2_8^a F 0.190(4) 0.8751(14) 0.2433(17) 0.106(13) Uani 0.25 1 d D U P F 1 F3_8^a F 0.170(4) 0.8649(9) 0.3206(16) 0.116(13) Uani 0.25 1 d D U P G 1 F4_8^a F 0.303(5) 0.8595(15) 0.287(2) 0.115(15) Uani 0.25 1 d D U P F 1 F5_8^a F 0.245(4) 0.8969(8) 0.308(3) 0.129(14) Uani 0.25 1 d D U P F 1 F2_8^b F 0.224(6) 0.8943(10) 0.320(3) 0.14(2) Uani 0.25 1 d D U P H 2 F3_8^b F 0.321(3) 0.8650(13) 0.297(3) 0.137(17) Uani 0.25 1 d D U P F 2 F4_8^b F 0.220(5) 0.8819(17) 0.2416(18) 0.160(19) Uani 0.25 1 d D U P F 2 F5_8^b F 0.179(4) 0.8570(11) 0.307(2) 0.163(19) Uani 0.25 1 d D U P I 2 F2_8^c F 0.295(4) 0.8561(11) 0.288(4) 0.118(15) Uani 0.25 1 d D U P F 3 F3_8^c F 0.187(5) 0.8659(13) 0.246(2) 0.147(19) Uani 0.25 1 d D U P J 3 F4_8^c F 0.186(4) 0.8746(12) 0.3303(15) 0.131(13) Uani 0.25 1 d D U P F 3 F5_8^c F 0.277(5) 0.8943(8) 0.281(2) 0.155(12) Uani 0.25 1 d D U P F 3 F2_8^d F 0.253(5) 0.8516(7) 0.290(2) 0.140(13) Uani 0.25 1 d D U P F 4 F3_8^d F 0.229(6) 0.8865(14) 0.3325(18) 0.147(16) Uani 0.25 1 d D U P F 4 F4_8^d F 0.328(3) 0.8782(12) 0.277(2) 0.146(12) Uani 0.25 1 d D U P F 4 F5_8^d F 0.182(6) 0.8810(17) 0.250(3) 0.154(19) Uani 0.25 1 d D U P F 4 B1_10^a B 0.248(3) 0.7473(7) 0.8472(8) 0.096(6) Uani 0.5 1 d D U P K -1 F2_10^a F 0.2957(17) 0.7281(5) 0.8371(8) 0.155(8) Uani 0.5 1 d D U P K -1 F3_10^a F 0.2053(16) 0.7539(4) 0.8047(8) 0.141(6) Uani 0.5 1 d D U P K -1 F4_10^a F 0.1888(11) 0.7394(5) 0.8816(8) 0.110(6) Uani 0.5 1 d D U P K -1 F5_10^a F 0.291(3) 0.7664(7) 0.8576(13) 0.188(14) Uani 0.5 1 d D U P K -1 C1_11^a C 0.052(2) 0.8785(5) 0.1485(14) 0.180(9) Uani 0.74(2) 1 d D U P L 1 H1_11^a H 0.040279 0.884674 0.181617 0.216 Uiso 0.74(2) 1 calc R U P L 1 Cl2_11^a Cl 0.1475(10) 0.8953(3) 0.1296(4) 0.207(6) Uani 0.74(2) 1 d D U P L 1 Cl3_11^a Cl 0.0894(14) 0.8508(3) 0.1610(9) 0.237(9) Uani 0.74(2) 1 d D U P L 1 Cl4_11^a Cl -0.0436(11) 0.8820(3) 0.1211(7) 0.200(6) Uani 0.74(2) 1 d D U P L 1 C1_11^b C 0.032(4) 0.8710(12) 0.165(3) 0.192(16) Uani 0.26(2) 1 d D U P L 2 H1A_11^b H 0.037429 0.881179 0.193985 0.231 Uiso 0.26(2) 1 calc R U P L 2 Cl2_11^b Cl 0.121(3) 0.8721(12) 0.1240(14) 0.243(16) Uani 0.26(2) 1 d D U P L 2 Cl3_11^b Cl 0.051(4) 0.8411(9) 0.1770(13) 0.203(15) Uani 0.26(2) 1 d D U P L 2 Cl4_11^b Cl -0.070(3) 0.8732(12) 0.134(2) 0.25(2) Uani 0.26(2) 1 d D U P L 2 B1_9 B 0.2417(14) 0.4839(5) 0.5116(11) 0.149(6) Uani 1 1 d D U . . . F3_9 F 0.2439(13) 0.4917(3) 0.5604(9) 0.227(8) Uani 1 1 d D U . . . F4_9 F 0.1724(12) 0.4940(4) 0.4800(8) 0.235(7) Uani 1 1 d D U . . . F2_9^a F 0.226(4) 0.4611(5) 0.524(3) 0.215(17) Uani 0.51(8) 1 d D U P M 1 F5_9^a F 0.312(3) 0.4869(13) 0.476(2) 0.26(2) Uani 0.51(8) 1 d D U P M 1 F2_9^b F 0.243(3) 0.4615(6) 0.501(3) 0.191(15) Uani 0.49(8) 1 d D U P M 2 F5_9^b F 0.311(4) 0.4983(13) 0.492(3) 0.26(2) Uani 0.49(8) 1 d D U P M 2 C1_1 C 0.141(3) 0.4148(5) 0.4482(14) 0.169(15) Uani 0.5 1 d D U P . . H1_1 H 0.196238 0.422398 0.459422 0.203 Uiso 0.5 1 calc R U P . . Cl2_1 Cl 0.1712(9) 0.3971(2) 0.4015(6) 0.183(5) Uani 0.5 1 d D U P . . Cl3_1 Cl 0.1031(10) 0.3986(2) 0.4972(7) 0.184(5) Uani 0.5 1 d D U P . . Cl4_1 Cl 0.0675(9) 0.43715(19) 0.4334(9) 0.229(9) Uani 0.5 1 d D U P . . 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 Pd01 0.0501(5) 0.1130(7) 0.1046(7) -0.0037(6) 0.0093(5) -0.0076(4) Pd2 0.0891(8) 0.0980(7) 0.1965(16) 0.0024(10) -0.0005(9) -0.0092(5) Br1_2^b 0.0563(8) 0.1164(12) 0.0860(11) 0.000 0.000 -0.0041(7) C1_2^b 0.104(17) 0.17(2) 0.066(12) 0.026(14) 0.032(12) 0.066(17) Cl2_2^b 0.088(5) 0.106(4) 0.170(7) -0.028(4) 0.000(4) -0.024(3) Cl3_2^b 0.118(6) 0.106(5) 0.183(8) 0.008(5) 0.013(6) 0.024(4) Cl4_2^b 0.063(3) 0.136(5) 0.088(3) -0.013(3) 0.006(3) -0.009(3) C8_3 0.090(10) 0.125(10) 0.200(17) -0.035(10) 0.002(10) -0.015(7) C9_3 0.066(8) 0.156(10) 0.160(12) -0.008(9) 0.019(8) -0.020(7) C10_3 0.072(9) 0.149(11) 0.149(11) -0.017(8) 0.016(8) -0.011(7) N11_3 0.050(5) 0.153(8) 0.147(9) -0.013(7) 0.018(5) -0.001(5) N12_3 0.067(7) 0.160(11) 0.156(11) 0.016(9) -0.022(6) -0.007(6) C13_3 0.064(8) 0.144(12) 0.189(13) 0.001(10) -0.001(8) -0.027(8) C14_3 0.057(7) 0.133(10) 0.162(13) -0.012(8) 0.023(8) -0.009(6) N15_3 0.054(5) 0.139(7) 0.103(7) -0.009(6) 0.002(4) -0.006(4) N16_3 0.056(6) 0.165(9) 0.132(9) -0.010(7) 0.001(6) -0.002(5) C17_3 0.049(6) 0.158(10) 0.136(11) -0.007(8) -0.001(6) -0.003(6) C18_3 0.057(6) 0.138(8) 0.087(7) 0.010(6) 0.009(5) -0.008(5) C19_3 0.052(6) 0.126(8) 0.103(8) 0.011(6) 0.006(5) -0.006(5) C20_3 0.048(6) 0.136(8) 0.101(9) 0.019(6) -0.002(5) 0.005(6) C21_3 0.044(6) 0.135(8) 0.092(7) 0.016(6) -0.005(5) 0.001(5) C22_3 0.047(5) 0.134(8) 0.094(7) 0.008(6) 0.006(5) 0.003(5) C23_3 0.042(6) 0.131(8) 0.116(9) 0.023(6) -0.002(5) -0.006(5) C24_3 0.073(6) 0.135(9) 0.094(8) -0.001(7) -0.009(6) -0.024(6) C25_3 0.060(5) 0.116(7) 0.098(8) 0.005(6) -0.007(5) -0.011(5) N26_3 0.054(5) 0.117(6) 0.105(7) -0.001(5) 0.010(5) -0.012(4) C27_3 0.049(5) 0.128(8) 0.097(7) -0.003(6) 0.013(5) -0.014(5) N1_3^a 0.094(11) 0.092(10) 0.26(2) -0.027(14) 0.003(14) -0.020(7) C2_3^a 0.114(12) 0.114(14) 0.28(3) -0.010(17) -0.008(19) -0.010(11) C3_3^a 0.101(13) 0.150(17) 0.31(3) -0.02(2) 0.02(2) 0.001(12) C4_3^a 0.108(14) 0.139(15) 0.27(3) -0.037(17) -0.004(19) 0.002(10) C5_3^a 0.086(10) 0.123(12) 0.21(2) -0.056(12) 0.011(13) -0.016(8) C6_3^a 0.094(10) 0.084(10) 0.19(2) -0.035(11) 0.008(12) -0.006(8) C7_3^a 0.098(16) 0.134(14) 0.23(3) -0.053(14) -0.005(16) -0.042(12) N1_3^b 0.086(14) 0.106(16) 0.21(3) -0.03(2) -0.026(16) -0.012(11) C2_3^b 0.107(18) 0.106(17) 0.26(3) -0.04(2) -0.01(2) -0.006(15) C3_3^b 0.110(18) 0.130(17) 0.29(3) -0.02(3) 0.00(3) -0.004(16) C4_3^b 0.10(2) 0.126(16) 0.25(3) -0.03(3) 0.00(3) 0.004(14) C5_3^b 0.096(15) 0.111(13) 0.22(3) -0.03(2) -0.02(2) -0.010(11) C6_3^b 0.101(15) 0.097(17) 0.21(3) -0.01(2) -0.01(2) 0.001(13) C7_3^b 0.11(2) 0.127(16) 0.21(3) -0.06(2) -0.01(2) -0.030(15) C8_4 0.181(18) 0.148(12) 0.178(17) 0.015(10) 0.005(14) -0.043(12) C9_4 0.121(11) 0.145(10) 0.140(13) 0.025(8) -0.014(9) -0.020(8) C10_4 0.132(11) 0.126(10) 0.159(14) 0.015(9) -0.011(10) -0.015(8) N11_4 0.111(8) 0.139(8) 0.121(9) 0.017(7) -0.009(7) -0.001(6) N12_4 0.106(8) 0.154(9) 0.119(9) 0.019(7) -0.021(7) -0.009(7) C13_4 0.117(11) 0.160(13) 0.156(15) 0.030(10) 0.007(10) -0.026(9) C14_4 0.096(9) 0.147(10) 0.104(9) -0.006(7) -0.004(7) 0.008(7) N15_4 0.076(7) 0.150(8) 0.097(7) 0.001(6) -0.001(5) -0.006(5) N16_4 0.096(9) 0.167(11) 0.127(10) 0.009(8) 0.018(7) 0.014(7) C17_4 0.076(8) 0.173(13) 0.114(10) 0.012(8) 0.018(7) 0.020(8) C18_4 0.060(6) 0.148(9) 0.089(7) -0.010(6) 0.007(5) -0.017(5) C19_4 0.082(8) 0.161(11) 0.085(7) -0.011(7) 0.003(6) -0.010(7) C20_4 0.077(8) 0.135(10) 0.106(9) -0.021(7) 0.014(7) -0.005(6) C21_4 0.067(7) 0.137(9) 0.086(8) -0.014(6) 0.011(5) -0.015(5) C22_4 0.056(6) 0.139(9) 0.100(7) -0.014(6) 0.007(5) -0.010(5) C23_4 0.069(7) 0.149(10) 0.100(8) -0.015(7) 0.011(6) -0.015(6) C24_4 0.085(10) 0.142(12) 0.114(8) -0.003(8) 0.032(7) -0.008(7) C25_4 0.084(9) 0.128(10) 0.100(8) -0.015(7) 0.017(7) 0.001(7) N26_4 0.059(6) 0.126(8) 0.090(6) 0.001(5) 0.011(4) -0.009(5) C27_4 0.060(7) 0.129(9) 0.106(7) -0.010(6) 0.026(6) 0.001(6) N1_4^a 0.14(3) 0.089(13) 0.224(17) -0.001(12) -0.004(17) -0.008(16) C2_4^a 0.20(3) 0.108(14) 0.20(2) 0.003(16) -0.03(2) -0.01(2) C3_4^a 0.18(3) 0.139(17) 0.20(2) 0.016(16) -0.02(2) -0.02(2) C4_4^a 0.14(3) 0.149(15) 0.20(2) 0.004(14) 0.00(2) -0.015(19) C5_4^a 0.14(2) 0.142(14) 0.209(17) 0.000(13) -0.007(18) -0.034(16) C6_4^a 0.11(2) 0.108(15) 0.206(17) -0.003(14) -0.005(18) -0.014(17) C7_4^a 0.16(3) 0.163(18) 0.21(2) -0.011(17) 0.01(2) -0.049(19) N1_4^b 0.13(2) 0.108(16) 0.206(17) -0.001(13) 0.003(15) 0.008(16) C2_4^b 0.16(3) 0.139(19) 0.20(2) 0.016(18) -0.01(2) -0.02(2) C3_4^b 0.18(3) 0.127(19) 0.21(2) 0.013(18) -0.03(2) -0.017(19) C4_4^b 0.19(3) 0.133(18) 0.22(2) 0.011(16) -0.03(2) -0.03(2) C5_4^b 0.16(2) 0.140(15) 0.207(17) 0.001(14) -0.001(19) -0.029(16) C6_4^b 0.11(2) 0.121(17) 0.205(17) 0.002(15) -0.005(18) 0.002(16) C7_4^b 0.17(3) 0.160(19) 0.21(2) -0.010(18) 0.01(2) -0.045(18) C8_5 0.106(11) 0.099(8) 0.174(14) -0.009(8) 0.032(10) -0.019(7) C9_5 0.106(9) 0.108(8) 0.136(11) -0.006(7) 0.016(8) -0.010(6) C10_5 0.092(7) 0.100(7) 0.107(9) 0.008(6) 0.012(6) -0.016(5) N11_5 0.063(5) 0.110(6) 0.102(6) -0.002(5) -0.002(4) -0.005(4) N12_5 0.062(5) 0.115(7) 0.108(7) -0.006(5) -0.001(5) 0.003(4) C13_5 0.086(7) 0.097(7) 0.122(10) -0.006(7) 0.014(7) 0.006(6) C14_5 0.067(7) 0.086(7) 0.137(10) 0.003(6) 0.002(6) -0.007(5) N15_5 0.061(5) 0.105(6) 0.087(5) 0.001(4) 0.001(4) -0.008(4) N16_5 0.046(5) 0.122(8) 0.101(6) 0.007(5) -0.002(4) -0.002(4) C17_5 0.071(7) 0.123(9) 0.075(6) -0.001(6) 0.001(5) -0.018(6) C18_5 0.053(6) 0.129(8) 0.071(6) 0.000(5) -0.001(4) -0.007(5) C19_5 0.062(6) 0.129(8) 0.069(5) -0.002(5) 0.000(4) -0.008(5) C20_5 0.052(6) 0.112(8) 0.104(8) -0.013(6) 0.012(5) -0.003(5) C21_5 0.051(6) 0.122(7) 0.082(7) -0.004(5) -0.007(5) -0.008(5) C22_5 0.050(5) 0.107(6) 0.094(7) -0.010(5) -0.003(5) 0.000(4) C23_5 0.054(6) 0.124(8) 0.103(9) 0.008(6) 0.000(5) -0.004(5) C24_5 0.063(6) 0.112(8) 0.141(12) 0.016(8) 0.001(7) 0.002(5) C25_5 0.061(6) 0.107(7) 0.135(11) 0.000(7) 0.019(6) -0.005(5) N26_5 0.052(5) 0.123(6) 0.101(6) -0.001(5) 0.012(5) -0.002(4) C27_5 0.052(5) 0.117(8) 0.095(7) -0.005(6) 0.006(5) -0.013(5) N1_5^a 0.12(3) 0.115(19) 0.20(3) -0.05(2) 0.02(2) -0.02(2) C2_5^a 0.12(3) 0.12(2) 0.21(3) -0.05(2) 0.02(3) -0.03(3) C3_5^a 0.13(5) 0.12(3) 0.21(4) -0.03(3) 0.02(4) -0.03(4) C4_5^a 0.13(5) 0.12(3) 0.20(4) -0.03(3) 0.02(4) -0.02(3) C5_5^a 0.11(2) 0.109(16) 0.21(2) -0.040(19) 0.03(2) -0.03(2) C6_5^a 0.11(2) 0.112(17) 0.21(2) -0.046(19) 0.03(2) -0.029(19) C7_5^a 0.10(3) 0.110(16) 0.20(3) -0.03(2) 0.03(3) -0.02(2) N1_5^b 0.104(8) 0.086(7) 0.177(12) -0.014(7) 0.019(8) -0.013(5) C2_5^b 0.102(9) 0.126(11) 0.203(19) -0.053(12) 0.025(12) -0.014(8) C3_5^b 0.111(9) 0.135(12) 0.24(2) -0.055(13) 0.068(13) -0.011(9) C4_5^b 0.119(12) 0.154(14) 0.24(2) -0.068(14) 0.044(13) -0.014(10) C5_5^b 0.112(9) 0.107(9) 0.169(15) -0.026(9) 0.026(11) -0.017(8) C6_5^b 0.119(10) 0.094(9) 0.187(16) -0.029(9) 0.019(11) -0.031(8) C7_5^b 0.108(12) 0.113(10) 0.219(19) -0.036(11) 0.036(12) -0.028(9) C8_6 0.083(9) 0.127(9) 0.128(10) -0.034(8) -0.004(7) -0.007(6) C9_6 0.074(8) 0.144(9) 0.101(8) -0.031(6) 0.009(6) 0.004(6) C10_6 0.068(8) 0.179(11) 0.088(7) -0.031(7) -0.012(6) 0.012(7) N11_6 0.056(6) 0.160(8) 0.092(6) -0.027(5) -0.001(4) -0.008(5) N12_6 0.063(6) 0.175(10) 0.097(6) -0.005(6) 0.014(5) 0.026(6) C13_6 0.090(10) 0.132(10) 0.115(9) -0.012(7) 0.016(7) 0.017(7) C14_6 0.067(8) 0.178(11) 0.092(8) -0.024(7) -0.008(6) -0.001(6) N15_6 0.063(5) 0.160(8) 0.078(6) -0.014(5) -0.003(4) 0.004(5) N16_6 0.069(6) 0.180(10) 0.088(6) -0.020(7) 0.009(5) -0.015(6) C17_6 0.068(7) 0.181(11) 0.088(8) -0.009(7) 0.010(6) -0.003(7) C18_6 0.060(6) 0.143(8) 0.084(7) -0.001(6) 0.006(5) 0.004(5) C19_6 0.057(6) 0.139(9) 0.105(8) -0.011(7) -0.004(5) 0.008(5) C20_6 0.058(7) 0.123(8) 0.119(10) 0.010(7) 0.010(6) 0.012(6) C21_6 0.059(7) 0.136(9) 0.096(8) 0.010(6) 0.018(5) -0.001(6) C22_6 0.043(6) 0.128(8) 0.120(7) 0.009(6) 0.011(5) -0.001(5) C23_6 0.077(8) 0.125(9) 0.105(9) 0.005(6) 0.025(6) 0.005(6) C24_6 0.078(8) 0.120(9) 0.123(9) 0.004(7) 0.029(7) -0.006(6) C25_6 0.081(8) 0.107(8) 0.131(8) -0.007(7) 0.031(7) -0.011(6) N26_6 0.034(5) 0.123(7) 0.129(8) 0.014(6) 0.003(4) -0.008(4) C27_6 0.045(6) 0.119(8) 0.120(7) 0.017(6) 0.002(5) -0.008(5) N1_6^a 0.09(2) 0.10(2) 0.175(13) -0.021(16) 0.029(17) 0.022(18) C2_6^a 0.10(3) 0.09(2) 0.170(19) -0.024(17) -0.004(19) 0.02(2) C3_6^a 0.14(3) 0.12(2) 0.174(19) 0.00(2) 0.00(2) 0.00(2) C4_6^a 0.13(3) 0.13(2) 0.149(19) -0.001(17) 0.01(2) 0.02(2) C5_6^a 0.10(2) 0.116(16) 0.153(17) 0.002(14) 0.034(17) -0.016(15) C6_6^a 0.08(2) 0.085(19) 0.154(17) -0.018(16) 0.034(18) 0.003(17) C7_6^a 0.08(2) 0.122(17) 0.13(3) -0.028(16) 0.00(2) -0.011(16) N1_6^b 0.076(10) 0.085(11) 0.173(11) -0.007(10) 0.007(9) -0.001(8) C2_6^b 0.100(17) 0.104(14) 0.195(17) -0.027(14) 0.010(15) 0.005(12) C3_6^b 0.14(2) 0.137(18) 0.197(16) -0.011(16) 0.022(18) 0.013(15) C4_6^b 0.14(2) 0.124(15) 0.177(16) -0.022(13) 0.020(17) 0.002(13) C5_6^b 0.074(12) 0.114(11) 0.157(12) -0.012(10) 0.008(10) -0.017(8) C6_6^b 0.080(13) 0.085(11) 0.164(12) -0.002(11) 0.028(11) -0.012(9) C7_6^b 0.073(12) 0.119(12) 0.141(18) -0.028(11) 0.011(12) -0.006(8) B1_7 0.136(12) 0.053(7) 0.187(12) 0.030(8) 0.027(8) 0.004(6) F2_7^a 0.170(16) 0.042(7) 0.16(2) -0.006(10) 0.010(12) 0.020(8) F3_7^a 0.114(19) 0.23(3) 0.17(2) 0.03(2) 0.001(15) 0.033(17) F4_7^a 0.106(14) 0.134(16) 0.26(4) 0.12(2) 0.010(19) -0.013(10) F5_7^a 0.111(17) 0.11(2) 0.217(16) -0.008(15) -0.012(13) 0.033(14) F2_7^b 0.096(18) 0.113(15) 0.22(2) 0.050(17) 0.039(18) 0.014(11) F3_7^b 0.138(19) 0.14(2) 0.212(17) 0.033(17) 0.019(13) 0.059(15) F4_7^b 0.132(19) 0.087(13) 0.29(4) 0.054(17) 0.057(17) 0.008(12) F5_7^b 0.113(13) 0.067(9) 0.128(16) 0.008(11) 0.018(11) -0.007(8) B1_8 0.124(11) 0.172(13) 0.099(8) -0.011(10) -0.010(8) 0.003(9) F2_8^a 0.06(2) 0.17(4) 0.085(16) 0.02(2) 0.010(14) 0.02(2) F3_8^a 0.14(2) 0.14(3) 0.06(2) -0.04(2) 0.014(19) -0.02(2) F4_8^a 0.10(2) 0.19(3) 0.049(19) -0.04(2) -0.031(17) 0.01(2) F5_8^a 0.09(3) 0.16(2) 0.13(4) 0.00(2) 0.02(2) -0.028(17) F2_8^b 0.13(4) 0.17(4) 0.12(3) -0.01(3) 0.03(3) 0.01(3) F3_8^b 0.13(2) 0.17(4) 0.11(3) -0.02(3) 0.03(2) 0.02(3) F4_8^b 0.14(4) 0.24(4) 0.098(16) 0.02(2) 0.02(2) 0.02(4) F5_8^b 0.15(3) 0.20(4) 0.14(3) -0.03(3) -0.04(3) 0.01(3) F2_8^c 0.07(2) 0.17(2) 0.12(3) -0.03(3) 0.00(2) -0.017(17) F3_8^c 0.10(3) 0.25(4) 0.08(2) -0.01(3) -0.03(2) -0.01(3) F4_8^c 0.15(3) 0.15(4) 0.087(17) -0.04(2) -0.013(17) 0.02(2) F5_8^c 0.15(3) 0.174(19) 0.14(3) -0.02(2) -0.01(2) -0.011(18) F2_8^d 0.15(3) 0.164(17) 0.11(2) -0.023(18) 0.00(3) -0.017(18) F3_8^d 0.16(3) 0.17(3) 0.10(2) -0.01(2) -0.01(2) -0.01(3) F4_8^d 0.123(15) 0.19(3) 0.12(3) 0.00(3) -0.022(17) -0.02(2) F5_8^d 0.12(3) 0.23(4) 0.11(3) 0.01(3) -0.03(3) -0.02(3) B1_10^a 0.039(10) 0.175(17) 0.074(10) -0.006(16) 0.012(11) -0.009(10) F2_10^a 0.133(17) 0.217(18) 0.116(13) 0.030(14) 0.026(12) 0.073(14) F3_10^a 0.120(13) 0.198(19) 0.106(11) 0.013(12) -0.014(10) 0.003(12) F4_10^a 0.047(7) 0.188(16) 0.095(12) 0.009(11) 0.006(7) -0.009(7) F5_10^a 0.17(3) 0.25(2) 0.14(2) -0.04(2) 0.050(18) -0.10(2) C1_11^a 0.169(16) 0.223(19) 0.15(2) -0.017(18) 0.002(15) 0.076(14) Cl2_11^a 0.191(9) 0.264(14) 0.167(8) 0.032(8) -0.001(7) 0.075(8) Cl3_11^a 0.219(16) 0.194(10) 0.30(2) -0.009(10) -0.130(15) 0.042(9) Cl4_11^a 0.183(9) 0.220(11) 0.198(12) 0.005(8) -0.024(8) 0.090(8) C1_11^b 0.17(3) 0.25(3) 0.15(4) -0.01(3) -0.047(19) 0.06(3) Cl2_11^b 0.25(3) 0.31(4) 0.17(2) -0.01(3) 0.00(2) -0.01(3) Cl3_11^b 0.23(4) 0.24(3) 0.130(18) -0.025(19) -0.011(19) 0.04(2) Cl4_11^b 0.23(3) 0.34(5) 0.18(3) -0.02(3) -0.12(2) 0.04(3) B1_9 0.103(13) 0.154(12) 0.190(17) 0.024(13) 0.009(11) 0.025(11) F3_9 0.29(2) 0.167(12) 0.224(15) -0.024(13) -0.019(12) -0.007(10) F4_9 0.174(13) 0.269(16) 0.262(18) 0.032(15) 0.004(12) 0.061(13) F2_9^a 0.17(3) 0.119(13) 0.36(4) -0.023(16) 0.08(3) 0.012(13) F5_9^a 0.18(2) 0.26(4) 0.34(4) 0.12(3) 0.10(3) 0.09(3) F2_9^b 0.086(19) 0.178(15) 0.31(4) -0.05(2) 0.03(2) 0.019(12) F5_9^b 0.21(3) 0.25(4) 0.33(4) 0.03(4) 0.01(3) -0.09(3) C1_1 0.13(3) 0.091(19) 0.29(4) 0.01(3) -0.01(3) 0.021(18) Cl2_1 0.129(8) 0.174(9) 0.247(13) 0.040(9) -0.037(9) 0.007(7) Cl3_1 0.145(10) 0.137(7) 0.270(15) 0.019(9) -0.003(10) 0.030(7) Cl4_1 0.132(9) 0.119(6) 0.44(3) -0.004(10) -0.094(13) 0.006(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 '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 N26_3 Pd01 N26_6 88.9(4) . . ? N26_3 Pd01 N26_4 90.2(4) . . ? N26_6 Pd01 N26_4 177.1(5) . . ? N26_3 Pd01 N26_5 177.4(5) . . ? N26_6 Pd01 N26_5 88.4(4) . . ? N26_4 Pd01 N26_5 92.5(4) . . ? N1_6^b Pd2 N1_5^b 88.3(10) . . ? N1_6^b Pd2 N1_3^b 80.2(18) . . ? N1_5^b Pd2 N1_3^b 166.1(15) . . ? N1_3^a Pd2 N1_4^a 77.0(17) . . ? N1_6^b Pd2 N1_4^b 168.5(15) . . ? N1_5^b Pd2 N1_4^b 84.8(14) . . ? N1_3^b Pd2 N1_4^b 108(2) . . ? N1_3^a Pd2 N1_6^a 98(2) . . ? N1_4^a Pd2 N1_6^a 174(2) . . ? Cl2_2^b C1_2^b Cl3_2^b 121.1(16) . . ? Cl2_2^b C1_2^b Cl4_2^b 111.0(12) . . ? Cl3_2^b C1_2^b Cl4_2^b 113.0(15) . . ? Cl2_2^b C1_2^b H1_2^b 103.0 . . ? Cl3_2^b C1_2^b H1_2^b 103.0 . . ? Cl4_2^b C1_2^b H1_2^b 103.0 . . ? C7_3^b C8_3 C9_3 173(3) . . ? C7_3^a C8_3 C9_3 169(2) . . ? C10_3 C9_3 C13_3 104.5(10) . . ? C10_3 C9_3 C8_3 127.0(14) . . ? C13_3 C9_3 C8_3 128.4(15) . . ? N11_3 C10_3 C9_3 105.8(11) . . ? N11_3 C10_3 H10_3 127.1 . . ? C9_3 C10_3 H10_3 127.1 . . ? C10_3 N11_3 N12_3 113.5(11) . . ? C10_3 N11_3 C14_3 125.6(13) . . ? N12_3 N11_3 C14_3 120.4(12) . . ? C13_3 N12_3 N11_3 104.1(9) . . ? N12_3 C13_3 C9_3 112.2(10) . . ? N12_3 C13_3 H13_3 123.9 . . ? C9_3 C13_3 H13_3 123.9 . . ? N15_3 C14_3 N11_3 109.0(11) . . ? N15_3 C14_3 H14A_3 109.9 . . ? N11_3 C14_3 H14A_3 109.9 . . ? N15_3 C14_3 H14B_3 109.9 . . ? N11_3 C14_3 H14B_3 109.9 . . ? H14A_3 C14_3 H14B_3 108.3 . . ? C19_3 N15_3 N16_3 112.1(9) . . ? C19_3 N15_3 C14_3 128.0(10) . . ? N16_3 N15_3 C14_3 119.9(10) . . ? C17_3 N16_3 N15_3 103.9(8) . . ? N16_3 C17_3 C18_3 112.8(9) . . ? N16_3 C17_3 H17_3 123.6 . . ? C18_3 C17_3 H17_3 123.6 . . ? C19_3 C18_3 C17_3 104.0(8) . . ? C19_3 C18_3 C20_3 129.2(10) . . ? C17_3 C18_3 C20_3 126.7(10) . . ? N15_3 C19_3 C18_3 107.2(9) . . ? N15_3 C19_3 H19_3 126.4 . . ? C18_3 C19_3 H19_3 126.4 . . ? C21_3 C20_3 C18_3 173.5(13) . . ? C20_3 C21_3 C22_3 172.9(13) . . ? C23_3 C22_3 C27_3 116.9(8) . . ? C23_3 C22_3 C21_3 125.0(9) . . ? C27_3 C22_3 C21_3 118.1(9) . . ? C22_3 C23_3 C24_3 119.6(9) . . ? C22_3 C23_3 H23_3 120.2 . . ? C24_3 C23_3 H23_3 120.2 . . ? C25_3 C24_3 C23_3 119.2(10) . . ? C25_3 C24_3 H24_3 120.4 . . ? C23_3 C24_3 H24_3 120.4 . . ? N26_3 C25_3 C24_3 123.0(10) . . ? N26_3 C25_3 H25_3 118.5 . . ? C24_3 C25_3 H25_3 118.5 . . ? C27_3 N26_3 C25_3 117.6(9) . . ? C27_3 N26_3 Pd01 118.9(7) . . ? C25_3 N26_3 Pd01 123.5(7) . . ? N26_3 C27_3 C22_3 123.7(9) . . ? N26_3 C27_3 H27_3 118.1 . . ? C22_3 C27_3 H27_3 118.1 . . ? C2_3^a N1_3^a C6_3^a 120.2(15) . . ? C2_3^a N1_3^a Pd2 116.1(14) . . ? C6_3^a N1_3^a Pd2 122.8(14) . . ? N1_3^a C2_3^a C3_3^a 122.8(16) . . ? N1_3^a C2_3^a H2_3^a 118.6 . . ? C3_3^a C2_3^a H2_3^a 118.6 . . ? C4_3^a C3_3^a C2_3^a 117.3(16) . . ? C4_3^a C3_3^a H3_3^a 121.3 . . ? C2_3^a C3_3^a H3_3^a 121.3 . . ? C3_3^a C4_3^a C5_3^a 120.9(15) . . ? C3_3^a C4_3^a H4_3^a 119.5 . . ? C5_3^a C4_3^a H4_3^a 119.5 . . ? C4_3^a C5_3^a C6_3^a 117.5(12) . . ? C4_3^a C5_3^a C7_3^a 120.5(16) . . ? C6_3^a C5_3^a C7_3^a 121.9(16) . . ? N1_3^a C6_3^a C5_3^a 121.1(13) . . ? N1_3^a C6_3^a H6_3^a 119.5 . . ? C5_3^a C6_3^a H6_3^a 119.5 . . ? C8_3 C7_3^a C5_3^a 173(3) . . ? C2_3^b N1_3^b C6_3^b 118.3(18) . . ? C2_3^b N1_3^b Pd2 121(2) . . ? C6_3^b N1_3^b Pd2 118(2) . . ? N1_3^b C2_3^b C3_3^b 123.8(18) . . ? N1_3^b C2_3^b H2A_3^b 118.1 . . ? C3_3^b C2_3^b H2A_3^b 118.1 . . ? C2_3^b C3_3^b C4_3^b 118.1(18) . . ? C2_3^b C3_3^b H3A_3^b 120.9 . . ? C4_3^b C3_3^b H3A_3^b 120.9 . . ? C3_3^b C4_3^b C5_3^b 119.2(16) . . ? C3_3^b C4_3^b H4A_3^b 120.4 . . ? C5_3^b C4_3^b H4A_3^b 120.4 . . ? C4_3^b C5_3^b C6_3^b 118.3(14) . . ? C4_3^b C5_3^b C7_3^b 120.7(19) . . ? C6_3^b C5_3^b C7_3^b 121.0(19) . . ? N1_3^b C6_3^b C5_3^b 122.2(16) . . ? N1_3^b C6_3^b H6A_3^b 118.9 . . ? C5_3^b C6_3^b H6A_3^b 118.9 . . ? C8_3 C7_3^b C5_3^b 176(4) . . ? C7_4^a C8_4 C9_4 175(3) . . ? C7_4^b C8_4 C9_4 170(3) . . ? C10_4 C9_4 C13_4 104.7(10) . . ? C10_4 C9_4 C8_4 131.2(16) . . ? C13_4 C9_4 C8_4 124.1(16) . . ? N11_4 C10_4 C9_4 106.3(12) . . ? N11_4 C10_4 H10_4 126.8 . . ? C9_4 C10_4 H10_4 126.8 . . ? C10_4 N11_4 N12_4 113.1(11) . . ? C10_4 N11_4 C14_4 127.6(13) . . ? N12_4 N11_4 C14_4 119.3(12) . . ? C13_4 N12_4 N11_4 104.0(9) . . ? N12_4 C13_4 C9_4 111.9(10) . . ? N12_4 C13_4 H13_4 124.1 . . ? C9_4 C13_4 H13_4 124.1 . . ? N15_4 C14_4 N11_4 112.8(11) . . ? N15_4 C14_4 H14A_4 109.0 . . ? N11_4 C14_4 H14A_4 109.0 . . ? N15_4 C14_4 H14B_4 109.0 . . ? N11_4 C14_4 H14B_4 109.0 . . ? H14A_4 C14_4 H14B_4 107.8 . . ? C19_4 N15_4 N16_4 112.7(10) . . ? C19_4 N15_4 C14_4 126.0(11) . . ? N16_4 N15_4 C14_4 121.3(11) . . ? C17_4 N16_4 N15_4 105.1(9) . . ? N16_4 C17_4 C18_4 113.1(9) . . ? N16_4 C17_4 H17_4 123.5 . . ? C18_4 C17_4 H17_4 123.5 . . ? C17_4 C18_4 C19_4 102.8(9) . . ? C17_4 C18_4 C20_4 131.3(11) . . ? C19_4 C18_4 C20_4 125.9(10) . . ? N15_4 C19_4 C18_4 106.2(9) . . ? N15_4 C19_4 H19_4 126.9 . . ? C18_4 C19_4 H19_4 126.9 . . ? C21_4 C20_4 C18_4 178.0(16) . . ? C20_4 C21_4 C22_4 174.8(13) . . ? C27_4 C22_4 C23_4 116.6(9) . . ? C27_4 C22_4 C21_4 120.8(9) . . ? C23_4 C22_4 C21_4 122.5(10) . . ? C24_4 C23_4 C22_4 118.5(11) . . ? C24_4 C23_4 H23_4 120.8 . . ? C22_4 C23_4 H23_4 120.8 . . ? C25_4 C24_4 C23_4 121.1(12) . . ? C25_4 C24_4 H24_4 119.5 . . ? C23_4 C24_4 H24_4 119.5 . . ? N26_4 C25_4 C24_4 121.2(12) . . ? N26_4 C25_4 H25_4 119.4 . . ? C24_4 C25_4 H25_4 119.4 . . ? C27_4 N26_4 C25_4 118.0(10) . . ? C27_4 N26_4 Pd01 119.8(7) . . ? C25_4 N26_4 Pd01 122.1(9) . . ? N26_4 C27_4 C22_4 124.4(9) . . ? N26_4 C27_4 H27_4 117.8 . . ? C22_4 C27_4 H27_4 117.8 . . ? C6_4^a N1_4^a C2_4^a 119.6(17) . . ? C6_4^a N1_4^a Pd2 118(2) . . ? C2_4^a N1_4^a Pd2 122(2) . . ? N1_4^a C2_4^a C3_4^a 122.5(18) . . ? N1_4^a C2_4^a H2_4^a 118.7 . . ? C3_4^a C2_4^a H2_4^a 118.7 . . ? C4_4^a C3_4^a C2_4^a 117.8(17) . . ? C4_4^a C3_4^a H3_4^a 121.1 . . ? C2_4^a C3_4^a H3_4^a 121.1 . . ? C3_4^a C4_4^a C5_4^a 120.7(16) . . ? C3_4^a C4_4^a H4_4^a 119.6 . . ? C5_4^a C4_4^a H4_4^a 119.6 . . ? C4_4^a C5_4^a C6_4^a 117.1(13) . . ? C4_4^a C5_4^a C7_4^a 122.6(18) . . ? C6_4^a C5_4^a C7_4^a 120.4(19) . . ? N1_4^a C6_4^a C5_4^a 122.3(16) . . ? N1_4^a C6_4^a H6_4^a 118.9 . . ? C5_4^a C6_4^a H6_4^a 118.9 . . ? C8_4 C7_4^a C5_4^a 174(4) . . ? C6_4^b N1_4^b C2_4^b 118.2(18) . . ? C6_4^b N1_4^b Pd2 119(2) . . ? C2_4^b N1_4^b Pd2 123(2) . . ? N1_4^b C2_4^b C3_4^b 124.2(18) . . ? N1_4^b C2_4^b H2A_4^b 117.9 . . ? C3_4^b C2_4^b H2A_4^b 117.9 . . ? C2_4^b C3_4^b C4_4^b 117.6(18) . . ? C2_4^b C3_4^b H3A_4^b 121.2 . . ? C4_4^b C3_4^b H3A_4^b 121.2 . . ? C3_4^b C4_4^b C5_4^b 119.8(16) . . ? C3_4^b C4_4^b H4A_4^b 120.1 . . ? C5_4^b C4_4^b H4A_4^b 120.1 . . ? C4_4^b C5_4^b C6_4^b 117.9(13) . . ? C4_4^b C5_4^b C7_4^b 121.7(18) . . ? C6_4^b C5_4^b C7_4^b 120.1(19) . . ? N1_4^b C6_4^b C5_4^b 122.3(16) . . ? N1_4^b C6_4^b H6A_4^b 118.9 . . ? C5_4^b C6_4^b H6A_4^b 118.9 . . ? C8_4 C7_4^b C5_4^b 174(4) . . ? C7_5^b C8_5 C9_5 177(2) . . ? C7_5^a C8_5 C9_5 168(3) . . ? C10_5 C9_5 C13_5 103.9(8) . . ? C10_5 C9_5 C8_5 130.4(12) . . ? C13_5 C9_5 C8_5 125.6(12) . . ? N11_5 C10_5 C9_5 107.8(10) . . ? N11_5 C10_5 H10_5 126.1 . . ? C9_5 C10_5 H10_5 126.1 . . ? C10_5 N11_5 N12_5 112.3(9) . . ? C10_5 N11_5 C14_5 129.7(10) . . ? N12_5 N11_5 C14_5 118.0(9) . . ? C13_5 N12_5 N11_5 103.4(8) . . ? N12_5 C13_5 C9_5 112.4(9) . . ? N12_5 C13_5 H13_5 123.8 . . ? C9_5 C13_5 H13_5 123.8 . . ? N11_5 C14_5 N15_5 111.0(10) . . ? N11_5 C14_5 H14A_5 109.4 . . ? N15_5 C14_5 H14A_5 109.4 . . ? N11_5 C14_5 H14B_5 109.4 . . ? N15_5 C14_5 H14B_5 109.4 . . ? H14A_5 C14_5 H14B_5 108.0 . . ? C19_5 N15_5 N16_5 112.7(8) . . ? C19_5 N15_5 C14_5 127.0(9) . . ? N16_5 N15_5 C14_5 120.0(9) . . ? C17_5 N16_5 N15_5 104.7(7) . . ? N16_5 C17_5 C18_5 112.9(8) . . ? N16_5 C17_5 H17_5 123.6 . . ? C18_5 C17_5 H17_5 123.6 . . ? C17_5 C18_5 C19_5 103.5(7) . . ? C17_5 C18_5 C20_5 130.5(10) . . ? C19_5 C18_5 C20_5 126.0(9) . . ? N15_5 C19_5 C18_5 106.2(8) . . ? N15_5 C19_5 H19_5 126.9 . . ? C18_5 C19_5 H19_5 126.9 . . ? C21_5 C20_5 C18_5 172.9(14) . . ? C20_5 C21_5 C22_5 178.7(12) . . ? C23_5 C22_5 C27_5 117.2(8) . . ? C23_5 C22_5 C21_5 123.3(8) . . ? C27_5 C22_5 C21_5 119.4(9) . . ? C24_5 C23_5 C22_5 120.7(9) . . ? C24_5 C23_5 H23_5 119.6 . . ? C22_5 C23_5 H23_5 119.6 . . ? C23_5 C24_5 C25_5 118.6(10) . . ? C23_5 C24_5 H24_5 120.7 . . ? C25_5 C24_5 H24_5 120.7 . . ? N26_5 C25_5 C24_5 122.2(10) . . ? N26_5 C25_5 H25_5 118.9 . . ? C24_5 C25_5 H25_5 118.9 . . ? C25_5 N26_5 C27_5 119.6(9) . . ? C25_5 N26_5 Pd01 120.6(7) . . ? C27_5 N26_5 Pd01 119.7(7) . . ? N26_5 C27_5 C22_5 121.5(9) . . ? N26_5 C27_5 H27_5 119.2 . . ? C22_5 C27_5 H27_5 119.2 . . ? C2_5^a N1_5^a C6_5^a 117.6(19) . . ? N1_5^a C2_5^a C3_5^a 124(2) . . ? N1_5^a C2_5^a H2_5^a 118.0 . . ? C3_5^a C2_5^a H2_5^a 118.0 . . ? C2_5^a C3_5^a C4_5^a 118.1(19) . . ? C2_5^a C3_5^a H3_5^a 121.0 . . ? C4_5^a C3_5^a H3_5^a 120.9 . . ? C3_5^a C4_5^a C5_5^a 119.3(17) . . ? C3_5^a C4_5^a H4_5^a 120.4 . . ? C5_5^a C4_5^a H4_5^a 120.4 . . ? C4_5^a C5_5^a C6_5^a 117.7(14) . . ? C4_5^a C5_5^a C7_5^a 121(2) . . ? C6_5^a C5_5^a C7_5^a 121(2) . . ? N1_5^a C6_5^a C5_5^a 123.3(17) . . ? N1_5^a C6_5^a H6_5^a 118.4 . . ? C5_5^a C6_5^a H6_5^a 118.4 . . ? C8_5 C7_5^a C5_5^a 168(5) . . ? C6_5^b N1_5^b C2_5^b 115.8(12) . . ? C6_5^b N1_5^b Pd2 121.0(9) . . ? C2_5^b N1_5^b Pd2 123.1(10) . . ? N1_5^b C2_5^b C3_5^b 124.1(13) . . ? N1_5^b C2_5^b H2A_5^b 117.9 . . ? C3_5^b C2_5^b H2A_5^b 117.9 . . ? C2_5^b C3_5^b C4_5^b 119.5(13) . . ? C2_5^b C3_5^b H3A_5^b 120.2 . . ? C4_5^b C3_5^b H3A_5^b 120.2 . . ? C3_5^b C4_5^b C5_5^b 117.6(13) . . ? C3_5^b C4_5^b H4A_5^b 121.2 . . ? C5_5^b C4_5^b H4A_5^b 121.2 . . ? C6_5^b C5_5^b C4_5^b 117.5(10) . . ? C6_5^b C5_5^b C7_5^b 118.8(12) . . ? C4_5^b C5_5^b C7_5^b 123.7(12) . . ? N1_5^b C6_5^b C5_5^b 125.2(12) . . ? N1_5^b C6_5^b H6A_5^b 117.4 . . ? C5_5^b C6_5^b H6A_5^b 117.4 . . ? C8_5 C7_5^b C5_5^b 167.0(18) . . ? C7_6^a C8_6 C9_6 172(4) . . ? C7_6^b C8_6 C9_6 175(2) . . ? C10_6 C9_6 C13_6 104.2(9) . . ? C10_6 C9_6 C8_6 128.6(11) . . ? C13_6 C9_6 C8_6 127.1(12) . . ? N11_6 C10_6 C9_6 106.9(9) . . ? N11_6 C10_6 H10_6 126.6 . . ? C9_6 C10_6 H10_6 126.6 . . ? C10_6 N11_6 N12_6 111.6(9) . . ? C10_6 N11_6 C14_6 129.2(10) . . ? N12_6 N11_6 C14_6 119.0(10) . . ? C13_6 N12_6 N11_6 104.5(8) . . ? N12_6 C13_6 C9_6 112.7(9) . . ? N12_6 C13_6 H13_6 123.7 . . ? C9_6 C13_6 H13_6 123.7 . . ? N15_6 C14_6 N11_6 111.5(10) . . ? N15_6 C14_6 H14A_6 109.3 . . ? N11_6 C14_6 H14A_6 109.3 . . ? N15_6 C14_6 H14B_6 109.3 . . ? N11_6 C14_6 H14B_6 109.3 . . ? H14A_6 C14_6 H14B_6 108.0 . . ? C19_6 N15_6 N16_6 112.5(9) . . ? C19_6 N15_6 C14_6 128.7(10) . . ? N16_6 N15_6 C14_6 118.8(10) . . ? C17_6 N16_6 N15_6 104.2(8) . . ? N16_6 C17_6 C18_6 111.9(9) . . ? N16_6 C17_6 H17_6 124.0 . . ? C18_6 C17_6 H17_6 124.0 . . ? C19_6 C18_6 C17_6 104.4(9) . . ? C19_6 C18_6 C20_6 130.6(10) . . ? C17_6 C18_6 C20_6 125.0(10) . . ? N15_6 C19_6 C18_6 107.0(9) . . ? N15_6 C19_6 H19_6 126.5 . . ? C18_6 C19_6 H19_6 126.5 . . ? C21_6 C20_6 C18_6 177.1(14) . . ? C20_6 C21_6 C22_6 170.3(13) . . ? C23_6 C22_6 C27_6 118.1(9) . . ? C23_6 C22_6 C21_6 124.1(10) . . ? C27_6 C22_6 C21_6 117.8(9) . . ? C22_6 C23_6 C24_6 121.0(11) . . ? C22_6 C23_6 H23_6 119.5 . . ? C24_6 C23_6 H23_6 119.5 . . ? C23_6 C24_6 C25_6 116.0(11) . . ? C23_6 C24_6 H24_6 122.0 . . ? C25_6 C24_6 H24_6 122.0 . . ? N26_6 C25_6 C24_6 125.1(12) . . ? N26_6 C25_6 H25_6 117.5 . . ? C24_6 C25_6 H25_6 117.5 . . ? C25_6 N26_6 C27_6 117.8(11) . . ? C25_6 N26_6 Pd01 123.4(9) . . ? C27_6 N26_6 Pd01 118.8(8) . . ? N26_6 C27_6 C22_6 122.0(10) . . ? N26_6 C27_6 H27_6 119.0 . . ? C22_6 C27_6 H27_6 119.0 . . ? C2_6^a N1_6^a C6_6^a 117.1(18) . . ? C2_6^a N1_6^a Pd2 133(3) . . ? C6_6^a N1_6^a Pd2 110(3) . . ? N1_6^a C2_6^a C3_6^a 124.3(18) . . ? N1_6^a C2_6^a H2_6^a 117.9 . . ? C3_6^a C2_6^a H2_6^a 117.9 . . ? C2_6^a C3_6^a C4_6^a 118.0(18) . . ? C2_6^a C3_6^a H3_6^a 121.0 . . ? C4_6^a C3_6^a H3_6^a 121.0 . . ? C3_6^a C4_6^a C5_6^a 119.1(17) . . ? C3_6^a C4_6^a H4_6^a 120.5 . . ? C5_6^a C4_6^a H4_6^a 120.5 . . ? C4_6^a C5_6^a C6_6^a 118.0(14) . . ? C4_6^a C5_6^a C7_6^a 120.6(19) . . ? C6_6^a C5_6^a C7_6^a 121(2) . . ? N1_6^a C6_6^a C5_6^a 123.4(16) . . ? N1_6^a C6_6^a H6_6^a 118.3 . . ? C5_6^a C6_6^a H6_6^a 118.3 . . ? C8_6 C7_6^a C5_6^a 170(5) . . ? C2_6^b N1_6^b C6_6^b 118.0(15) . . ? C2_6^b N1_6^b Pd2 116.9(17) . . ? C6_6^b N1_6^b Pd2 124.7(17) . . ? N1_6^b C2_6^b C3_6^b 123.9(16) . . ? N1_6^b C2_6^b H2A_6^b 118.1 . . ? C3_6^b C2_6^b H2A_6^b 118.1 . . ? C2_6^b C3_6^b C4_6^b 117.5(16) . . ? C2_6^b C3_6^b H3A_6^b 121.3 . . ? C4_6^b C3_6^b H3A_6^b 121.3 . . ? C3_6^b C4_6^b C5_6^b 120.3(15) . . ? C3_6^b C4_6^b H4A_6^b 119.9 . . ? C5_6^b C4_6^b H4A_6^b 119.9 . . ? C6_6^b C5_6^b C4_6^b 117.3(12) . . ? C6_6^b C5_6^b C7_6^b 121.8(15) . . ? C4_6^b C5_6^b C7_6^b 120.8(15) . . ? N1_6^b C6_6^b C5_6^b 122.8(14) . . ? N1_6^b C6_6^b H6A_6^b 118.6 . . ? C5_6^b C6_6^b H6A_6^b 118.6 . . ? C8_6 C7_6^b C5_6^b 171(3) . . ? F5_7^b B1_7 F3_7^b 113(2) . . ? F2_7^a B1_7 F3_7^a 104(3) . . ? F2_7^a B1_7 F5_7^a 120(2) . . ? F3_7^a B1_7 F5_7^a 110(4) . . ? F5_7^b B1_7 F2_7^b 118(2) . . ? F3_7^b B1_7 F2_7^b 106(3) . . ? F2_7^a B1_7 F4_7^a 111(3) . . ? F3_7^a B1_7 F4_7^a 105(3) . . ? F5_7^a B1_7 F4_7^a 107(3) . . ? F5_7^b B1_7 F4_7^b 121(3) . . ? F3_7^b B1_7 F4_7^b 84(3) . . ? F2_7^b B1_7 F4_7^b 110(3) . . ? F5_8^c B1_8 F4_8^c 114(4) . . ? F2_8^d B1_8 F5_8^d 113(5) . . ? F4_8^a B1_8 F5_8^a 123(5) . . ? F4_8^b B1_8 F3_8^b 116(5) . . ? F2_8^d B1_8 F3_8^d 117(4) . . ? F5_8^d B1_8 F3_8^d 119(5) . . ? F4_8^a B1_8 F2_8^a 110(4) . . ? F5_8^a B1_8 F2_8^a 112(4) . . ? F5_8^c B1_8 F2_8^c 112(5) . . ? F4_8^c B1_8 F2_8^c 110(4) . . ? F2_8^d B1_8 F4_8^d 88(3) . . ? F5_8^d B1_8 F4_8^d 113(5) . . ? F3_8^d B1_8 F4_8^d 101(4) . . ? F5_10^a B1_10^a F2_10^a 118(5) . . ? F5_10^a B1_10^a F4_10^a 117(3) . . ? F2_10^a B1_10^a F4_10^a 102(3) . . ? F5_10^a B1_10^a F3_10^a 100(3) . . ? F2_10^a B1_10^a F3_10^a 108(2) . . ? F4_10^a B1_10^a F3_10^a 112(4) . . ? Cl4_11^a C1_11^a Cl3_11^a 119(2) . . ? Cl4_11^a C1_11^a Cl2_11^a 120(2) . . ? Cl3_11^a C1_11^a Cl2_11^a 107.6(17) . . ? Cl4_11^a C1_11^a H1_11^a 102.2 . . ? Cl3_11^a C1_11^a H1_11^a 102.2 . . ? Cl2_11^a C1_11^a H1_11^a 102.2 . . ? Cl4_11^b C1_11^b Cl2_11^b 111(4) . . ? Cl4_11^b C1_11^b Cl3_11^b 107(4) . . ? Cl2_11^b C1_11^b Cl3_11^b 92(3) . . ? Cl4_11^b C1_11^b H1A_11^b 114.9 . . ? Cl2_11^b C1_11^b H1A_11^b 114.9 . . ? Cl3_11^b C1_11^b H1A_11^b 114.9 . . ? F2_9^b B1_9 F3_9 121(4) . . ? F2_9^a B1_9 F3_9 94(3) . . ? F2_9^a B1_9 F5_9^a 114(3) . . ? F3_9 B1_9 F5_9^a 126(4) . . ? F2_9^b B1_9 F5_9^b 119(4) . . ? F3_9 B1_9 F5_9^b 98(4) . . ? F2_9^b B1_9 F4_9 106(3) . . ? F2_9^a B1_9 F4_9 114(3) . . ? F3_9 B1_9 F4_9 116(2) . . ? F5_9^a B1_9 F4_9 94(3) . . ? F5_9^b B1_9 F4_9 94(3) . . ? Cl2_1 C1_1 Cl3_1 109.9(18) . . ? Cl2_1 C1_1 Cl4_1 116(2) . . ? Cl3_1 C1_1 Cl4_1 112(2) . . ? Cl2_1 C1_1 H1_1 105.9 . . ? Cl3_1 C1_1 H1_1 105.9 . . ? Cl4_1 C1_1 H1_1 105.9 . . ? 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 Pd01 N26_3 2.001(8) . ? Pd01 N26_6 2.018(11) . ? Pd01 N26_4 2.032(10) . ? Pd01 N26_5 2.040(8) . ? Pd2 N1_6^b 1.98(2) . ? Pd2 N1_5^b 1.979(12) . ? Pd2 N1_3^a 2.031(19) . ? Pd2 N1_3^b 2.09(4) . ? Pd2 N1_4^a 2.07(3) . ? Pd2 N1_4^b 2.11(4) . ? Pd2 N1_6^a 2.15(5) . ? C1_2^b Cl2_2^b 1.66(2) . ? C1_2^b Cl3_2^b 1.70(2) . ? C1_2^b Cl4_2^b 1.79(3) . ? C1_2^b H1_2^b 0.9800 . ? C8_3 C7_3^b 1.192(11) . ? C8_3 C7_3^a 1.204(11) . ? C8_3 C9_3 1.434(9) . ? C9_3 C10_3 1.39(2) . ? C9_3 C13_3 1.398(10) . ? C10_3 N11_3 1.336(13) . ? C10_3 H10_3 0.9300 . ? N11_3 N12_3 1.350(10) . ? N11_3 C14_3 1.475(17) . ? N12_3 C13_3 1.317(12) . ? C13_3 H13_3 0.9300 . ? C14_3 N15_3 1.452(15) . ? C14_3 H14A_3 0.9700 . ? C14_3 H14B_3 0.9700 . ? N15_3 C19_3 1.345(12) . ? N15_3 N16_3 1.368(9) . ? N16_3 C17_3 1.316(11) . ? C17_3 C18_3 1.404(9) . ? C17_3 H17_3 0.9300 . ? C18_3 C19_3 1.375(16) . ? C18_3 C20_3 1.420(9) . ? C19_3 H19_3 0.9300 . ? C20_3 C21_3 1.196(10) . ? C21_3 C22_3 1.408(10) . ? C22_3 C23_3 1.387(11) . ? C22_3 C27_3 1.400(10) . ? C23_3 C24_3 1.387(12) . ? C23_3 H23_3 0.9300 . ? C24_3 C25_3 1.359(13) . ? C24_3 H24_3 0.9300 . ? C25_3 N26_3 1.348(12) . ? C25_3 H25_3 0.9300 . ? N26_3 C27_3 1.332(11) . ? C27_3 H27_3 0.9300 . ? N1_3^a C2_3^a 1.330(16) . ? N1_3^a C6_3^a 1.334(14) . ? C2_3^a C3_3^a 1.379(18) . ? C2_3^a H2_3^a 0.9300 . ? C3_3^a C4_3^a 1.376(15) . ? C3_3^a H3_3^a 0.9300 . ? C4_3^a C5_3^a 1.393(14) . ? C4_3^a H4_3^a 0.9300 . ? C5_3^a C6_3^a 1.399(13) . ? C5_3^a C7_3^a 1.438(11) . ? C6_3^a H6_3^a 0.9300 . ? N1_3^b C2_3^b 1.327(17) . ? N1_3^b C6_3^b 1.332(15) . ? C2_3^b C3_3^b 1.38(2) . ? C2_3^b H2A_3^b 0.9300 . ? C3_3^b C4_3^b 1.380(15) . ? C3_3^b H3A_3^b 0.9300 . ? C4_3^b C5_3^b 1.389(15) . ? C4_3^b H4A_3^b 0.9300 . ? C5_3^b C6_3^b 1.398(14) . ? C5_3^b C7_3^b 1.432(11) . ? C6_3^b H6A_3^b 0.9300 . ? C8_4 C7_4^a 1.198(11) . ? C8_4 C7_4^b 1.197(11) . ? C8_4 C9_4 1.428(9) . ? C9_4 C10_4 1.38(2) . ? C9_4 C13_4 1.399(10) . ? C10_4 N11_4 1.338(13) . ? C10_4 H10_4 0.9300 . ? N11_4 N12_4 1.354(10) . ? N11_4 C14_4 1.450(16) . ? N12_4 C13_4 1.329(12) . ? C13_4 H13_4 0.9300 . ? C14_4 N15_4 1.425(16) . ? C14_4 H14A_4 0.9700 . ? C14_4 H14B_4 0.9700 . ? N15_4 C19_4 1.328(12) . ? N15_4 N16_4 1.358(10) . ? N16_4 C17_4 1.308(12) . ? C17_4 C18_4 1.396(9) . ? C17_4 H17_4 0.9300 . ? C18_4 C19_4 1.433(17) . ? C18_4 C20_4 1.426(10) . ? C19_4 H19_4 0.9300 . ? C20_4 C21_4 1.194(10) . ? C21_4 C22_4 1.432(10) . ? C22_4 C27_4 1.390(11) . ? C22_4 C23_4 1.388(12) . ? C23_4 C24_4 1.378(13) . ? C23_4 H23_4 0.9300 . ? C24_4 C25_4 1.354(16) . ? C24_4 H24_4 0.9300 . ? C25_4 N26_4 1.345(13) . ? C25_4 H25_4 0.9300 . ? N26_4 C27_4 1.322(12) . ? C27_4 H27_4 0.9300 . ? N1_4^a C6_4^a 1.324(15) . ? N1_4^a C2_4^a 1.337(16) . ? C2_4^a C3_4^a 1.380(19) . ? C2_4^a H2_4^a 0.9300 . ? C3_4^a C4_4^a 1.380(15) . ? C3_4^a H3_4^a 0.9300 . ? C4_4^a C5_4^a 1.388(14) . ? C4_4^a H4_4^a 0.9300 . ? C5_4^a C6_4^a 1.403(13) . ? C5_4^a C7_4^a 1.432(11) . ? C6_4^a H6_4^a 0.9300 . ? N1_4^b C6_4^b 1.327(15) . ? N1_4^b C2_4^b 1.336(16) . ? C2_4^b C3_4^b 1.370(19) . ? C2_4^b H2A_4^b 0.9300 . ? C3_4^b C4_4^b 1.380(15) . ? C3_4^b H3A_4^b 0.9300 . ? C4_4^b C5_4^b 1.391(15) . ? C4_4^b H4A_4^b 0.9300 . ? C5_4^b C6_4^b 1.401(13) . ? C5_4^b C7_4^b 1.431(11) . ? C6_4^b H6A_4^b 0.9300 . ? C8_5 C7_5^b 1.205(10) . ? C8_5 C7_5^a 1.204(12) . ? C8_5 C9_5 1.431(9) . ? C9_5 C10_5 1.353(17) . ? C9_5 C13_5 1.409(10) . ? C10_5 N11_5 1.325(11) . ? C10_5 H10_5 0.9300 . ? N11_5 N12_5 1.367(9) . ? N11_5 C14_5 1.438(14) . ? N12_5 C13_5 1.309(11) . ? C13_5 H13_5 0.9300 . ? C14_5 N15_5 1.445(14) . ? C14_5 H14A_5 0.9700 . ? C14_5 H14B_5 0.9700 . ? N15_5 C19_5 1.339(11) . ? N15_5 N16_5 1.361(9) . ? N16_5 C17_5 1.313(11) . ? C17_5 C18_5 1.399(9) . ? C17_5 H17_5 0.9300 . ? C18_5 C19_5 1.415(15) . ? C18_5 C20_5 1.423(9) . ? C19_5 H19_5 0.9300 . ? C20_5 C21_5 1.195(9) . ? C21_5 C22_5 1.426(9) . ? C22_5 C23_5 1.378(11) . ? C22_5 C27_5 1.415(11) . ? C23_5 C24_5 1.368(12) . ? C23_5 H23_5 0.9300 . ? C24_5 C25_5 1.381(14) . ? C24_5 H24_5 0.9300 . ? C25_5 N26_5 1.325(12) . ? C25_5 H25_5 0.9300 . ? N26_5 C27_5 1.338(11) . ? C27_5 H27_5 0.9300 . ? N1_5^a C2_5^a 1.331(17) . ? N1_5^a C6_5^a 1.337(15) . ? C2_5^a C3_5^a 1.38(2) . ? C2_5^a H2_5^a 0.9300 . ? C3_5^a C4_5^a 1.387(16) . ? C3_5^a H3_5^a 0.9300 . ? C4_5^a C5_5^a 1.393(15) . ? C4_5^a H4_5^a 0.9300 . ? C5_5^a C6_5^a 1.395(14) . ? C5_5^a C7_5^a 1.436(12) . ? C6_5^a H6_5^a 0.9300 . ? N1_5^b C6_5^b 1.329(12) . ? N1_5^b C2_5^b 1.328(14) . ? C2_5^b C3_5^b 1.374(17) . ? C2_5^b H2A_5^b 0.9300 . ? C3_5^b C4_5^b 1.387(14) . ? C3_5^b H3A_5^b 0.9300 . ? C4_5^b C5_5^b 1.394(13) . ? C4_5^b H4A_5^b 0.9300 . ? C5_5^b C6_5^b 1.391(12) . ? C5_5^b C7_5^b 1.431(10) . ? C6_5^b H6A_5^b 0.9300 . ? C8_6 C7_6^a 1.201(12) . ? C8_6 C7_6^b 1.201(11) . ? C8_6 C9_6 1.425(9) . ? C9_6 C10_6 1.373(18) . ? C9_6 C13_6 1.409(9) . ? C10_6 N11_6 1.358(12) . ? C10_6 H10_6 0.9300 . ? N11_6 N12_6 1.366(9) . ? N11_6 C14_6 1.459(16) . ? N12_6 C13_6 1.307(11) . ? C13_6 H13_6 0.9300 . ? C14_6 N15_6 1.435(15) . ? C14_6 H14A_6 0.9700 . ? C14_6 H14B_6 0.9700 . ? N15_6 C19_6 1.330(12) . ? N15_6 N16_6 1.375(9) . ? N16_6 C17_6 1.313(11) . ? C17_6 C18_6 1.412(9) . ? C17_6 H17_6 0.9300 . ? C18_6 C19_6 1.380(16) . ? C18_6 C20_6 1.429(10) . ? C19_6 H19_6 0.9300 . ? C20_6 C21_6 1.193(10) . ? C21_6 C22_6 1.424(10) . ? C22_6 C23_6 1.376(12) . ? C22_6 C27_6 1.403(11) . ? C23_6 C24_6 1.385(13) . ? C23_6 H23_6 0.9300 . ? C24_6 C25_6 1.386(15) . ? C24_6 H24_6 0.9300 . ? C25_6 N26_6 1.331(13) . ? C25_6 H25_6 0.9300 . ? N26_6 C27_6 1.336(12) . ? C27_6 H27_6 0.9300 . ? N1_6^a C2_6^a 1.333(17) . ? N1_6^a C6_6^a 1.334(15) . ? C2_6^a C3_6^a 1.38(2) . ? C2_6^a H2_6^a 0.9300 . ? C3_6^a C4_6^a 1.385(15) . ? C3_6^a H3_6^a 0.9300 . ? C4_6^a C5_6^a 1.392(15) . ? C4_6^a H4_6^a 0.9300 . ? C5_6^a C6_6^a 1.392(14) . ? C5_6^a C7_6^a 1.434(11) . ? C6_6^a H6_6^a 0.9300 . ? N1_6^b C2_6^b 1.335(16) . ? N1_6^b C6_6^b 1.335(14) . ? C2_6^b C3_6^b 1.366(19) . ? C2_6^b H2A_6^b 0.9300 . ? C3_6^b C4_6^b 1.385(15) . ? C3_6^b H3A_6^b 0.9300 . ? C4_6^b C5_6^b 1.389(14) . ? C4_6^b H4A_6^b 0.9300 . ? C5_6^b C6_6^b 1.389(13) . ? C5_6^b C7_6^b 1.435(11) . ? C6_6^b H6A_6^b 0.9300 . ? B1_7 F2_7^a 1.19(3) . ? B1_7 F5_7^b 1.29(3) . ? B1_7 F3_7^b 1.35(3) . ? B1_7 F3_7^a 1.35(4) . ? B1_7 F5_7^a 1.38(3) . ? B1_7 F2_7^b 1.38(3) . ? B1_7 F4_7^a 1.44(3) . ? B1_7 F4_7^b 1.45(3) . ? B1_8 F5_8^c 1.28(4) . ? B1_8 F4_8^a 1.33(4) . ? B1_8 F2_8^d 1.36(4) . ? B1_8 F4_8^b 1.34(4) . ? B1_8 F4_8^c 1.37(4) . ? B1_8 F5_8^d 1.35(4) . ? B1_8 F5_8^a 1.37(4) . ? B1_8 F3_8^b 1.40(4) . ? B1_8 F3_8^d 1.38(4) . ? B1_8 F2_8^a 1.39(4) . ? B1_8 F2_8^c 1.38(4) . ? B1_8 F4_8^d 1.41(4) . ? B1_10^a F5_10^a 1.30(4) . ? B1_10^a F2_10^a 1.34(4) . ? B1_10^a F4_10^a 1.35(3) . ? B1_10^a F3_10^a 1.37(3) . ? C1_11^a Cl4_11^a 1.62(3) . ? C1_11^a Cl3_11^a 1.72(3) . ? C1_11^a Cl2_11^a 1.79(3) . ? C1_11^a H1_11^a 0.9800 . ? C1_11^b Cl4_11^b 1.73(4) . ? C1_11^b Cl2_11^b 1.73(4) . ? C1_11^b Cl3_11^b 1.76(4) . ? C1_11^b H1A_11^b 0.9800 . ? B1_9 F2_9^b 1.32(3) . ? B1_9 F2_9^a 1.37(4) . ? B1_9 F3_9 1.39(3) . ? B1_9 F5_9^a 1.43(3) . ? B1_9 F5_9^b 1.42(4) . ? B1_9 F4_9 1.46(3) . ? C1_1 Cl2_1 1.68(3) . ? C1_1 Cl3_1 1.71(3) . ? C1_1 Cl4_1 1.73(3) . ? C1_1 H1_1 0.9800 . ? loop_ _shelx_include_file_name _shelx_include_file _shelx_include_file_checksum GRAde-LIG.dfix ; REM Produced by Grade Web Server http://grade.globalphasing.org REM --------- service provided by Global Phasing Ltd. --------- REM REM GEN: Generated by GRADE 1.2.13 (August 12 2017) REM GEN: from mol2 file REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics RM1 REM Compound InChI IRUNNIJZVVSGGV-UHFFFAOYSA-N REM Compound full name ligand REM REM Number of restraints found: REM Bond lengths REM lengths/sigmas set by mogul 28 REM bonds to hydrogen set to neutron values 14 REM bonds lengths set by partial QM 2 REM Bond Angles REM angles/sigmas set by mogul 28 REM non-H angles set by partial QM 11 REM H bond angles set by partial QM 29 REM Trigonal planes (atoms bonded to 3 others that are held flat) REM trigonal atoms from 3 mogul bond angles 2 REM atoms NOT trigonal from 3 mogul angles 0 REM trigonal atoms from partial QM 16 REM atoms not trigonal from partial QM 0 REM Torsions and 1-4 planes REM bonds where mogul states cis/trans 0 REM bonds mogul indicates flat 0 REM bonds mogul indicates 3-fold staggered 0 REM bonds mogul indicates not flat 0 REM in flat 5/6 membered rings after PQM 22 REM other flat bonds after partial QM 6 REM sp3-sp3 set 3-fold staggered by QM 0 REM All other torsions (unrestrained) 2 REM Total charge set to 0 REM Bonds defined by QM have a sigma set to 0.030 Angs REM Angles defined by QM have a sigma set to 3.0 degrees REM grade-cif2shelx output REM Version: 0.0.5 REM grade-cif2shelx extracts restraints from a grade CIF file REM and translates them into SHELX syntax. REM authors Oliver Smart and Julian Holstein. REM bonds: DFIX_LIG 1.333 0.012 C2 N1 DFIX_LIG 1.335 0.011 C6 N1 DFIX_LIG 1.379 0.015 C2 C3 DFIX_LIG 1.384 0.011 C3 C4 DFIX_LIG 1.393 0.011 C4 C5 DFIX_LIG 1.396 0.010 C5 C6 DFIX_LIG 1.436 0.009 C5 C7 DFIX_LIG 1.197 0.010 C7 C8 DFIX_LIG 1.430 0.008 C8 C9 DFIX_LIG 1.408 0.030 C10 C9 DFIX_LIG 1.403 0.007 C13 C9 DFIX_LIG 1.341 0.011 C10 N11 DFIX_LIG 1.356 0.008 N11 N12 DFIX_LIG 1.460 0.023 C14 N11 DFIX_LIG 1.323 0.010 C13 N12 DFIX_LIG 1.460 0.023 C14 N15 DFIX_LIG 1.356 0.008 N15 N16 DFIX_LIG 1.341 0.011 C19 N15 DFIX_LIG 1.323 0.010 C17 N16 DFIX_LIG 1.403 0.007 C17 C18 DFIX_LIG 1.408 0.030 C18 C19 DFIX_LIG 1.430 0.008 C18 C20 DFIX_LIG 1.197 0.010 C20 C21 DFIX_LIG 1.436 0.009 C21 C22 DFIX_LIG 1.393 0.011 C22 C23 DFIX_LIG 1.396 0.010 C22 C27 DFIX_LIG 1.384 0.011 C23 C24 DFIX_LIG 1.379 0.015 C24 C25 DFIX_LIG 1.333 0.012 C25 N26 DFIX_LIG 1.335 0.011 C27 N26 REM angles SHELX uses 1,3 distance restraints for angles, REM these are derived by trig from the grade angle and two bond lengths: REM C2 N1 C6 ang=116.9,1.0 b12=1.333,0.012 b23=1.335,0.011 DANG_LIG 2.274 0.018 C2 C6 REM C3 C2 N1 ang=123.3,0.8 b12=1.379,0.015 b23=1.333,0.012 DANG_LIG 2.387 0.019 C3 N1 REM C2 C3 C4 ang=118.9,0.8 b12=1.379,0.015 b23=1.384,0.011 DANG_LIG 2.379 0.019 C2 C4 REM C3 C4 C5 ang=120.1,1.0 b12=1.384,0.011 b23=1.393,0.011 DANG_LIG 2.406 0.018 C3 C5 REM C4 C5 C6 ang=117.7,0.7 b12=1.393,0.011 b23=1.396,0.010 DANG_LIG 2.387 0.015 C4 C6 REM C4 C5 C7 ang=120.6,1.1 b12=1.393,0.011 b23=1.436,0.009 DANG_LIG 2.457 0.018 C4 C7 REM C6 C5 C7 ang=121.0,1.4 b12=1.396,0.010 b23=1.436,0.009 DANG_LIG 2.465 0.021 C6 C7 REM C5 C6 N1 ang=123.6,0.6 b12=1.396,0.010 b23=1.335,0.011 DANG_LIG 2.407 0.015 C5 N1 REM C5 C7 C8 ang=177.1,1.9 b12=1.436,0.009 b23=1.197,0.010 DANG_LIG 2.632 0.013 C5 C8 REM C7 C8 C9 ang=177.0,3.0 b12=1.197,0.010 b23=1.430,0.008 DANG_LIG 2.626 0.013 C7 C9 REM C10 C9 C8 ang=128.4,3.0 b12=1.408,0.030 b23=1.430,0.008 DANG_LIG 2.555 0.043 C10 C8 REM C13 C9 C8 ang=128.0,3.0 b12=1.403,0.007 b23=1.430,0.008 DANG_LIG 2.546 0.034 C13 C8 REM C10 C9 C13 ang=103.4,3.0 b12=1.408,0.030 b23=1.403,0.007 DANG_LIG 2.206 0.052 C10 C13 REM C9 C10 N11 ang=106.7,0.4 b12=1.408,0.030 b23=1.341,0.011 DANG_LIG 2.206 0.027 C9 N11 REM C10 N11 N12 ang=112.4,0.6 b12=1.341,0.011 b23=1.356,0.008 DANG_LIG 2.241 0.014 C10 N12 REM C10 N11 C14 ang=126.5,3.0 b12=1.341,0.011 b23=1.460,0.023 DANG_LIG 2.502 0.040 C10 C14 REM C14 N11 N12 ang=120.6,1.5 b12=1.460,0.023 b23=1.356,0.008 DANG_LIG 2.447 0.028 C14 N12 REM C13 N12 N11 ang=104.6,0.4 b12=1.323,0.010 b23=1.356,0.008 DANG_LIG 2.120 0.012 C13 N11 REM C9 C13 N12 ang=112.8,0.6 b12=1.403,0.007 b23=1.323,0.010 DANG_LIG 2.271 0.013 C9 N12 REM N11 C14 N15 ang=112.5,3.0 b12=1.460,0.023 b23=1.460,0.023 DANG_LIG 2.428 0.050 N11 N15 REM C14 N15 N16 ang=120.6,1.5 b12=1.460,0.023 b23=1.356,0.008 DANG_LIG 2.447 0.028 C14 N16 REM C14 N15 C19 ang=126.7,3.0 b12=1.460,0.023 b23=1.341,0.011 DANG_LIG 2.504 0.040 C14 C19 REM C19 N15 N16 ang=112.4,0.6 b12=1.341,0.011 b23=1.356,0.008 DANG_LIG 2.241 0.014 C19 N16 REM C17 N16 N15 ang=104.6,0.4 b12=1.323,0.010 b23=1.356,0.008 DANG_LIG 2.120 0.012 C17 N15 REM C18 C17 N16 ang=112.8,0.6 b12=1.403,0.007 b23=1.323,0.010 DANG_LIG 2.271 0.013 C18 N16 REM C17 C18 C19 ang=103.4,3.0 b12=1.403,0.007 b23=1.408,0.030 DANG_LIG 2.206 0.052 C17 C19 REM C17 C18 C20 ang=127.9,3.0 b12=1.403,0.007 b23=1.430,0.008 DANG_LIG 2.545 0.034 C17 C20 REM C19 C18 C20 ang=128.4,3.0 b12=1.408,0.030 b23=1.430,0.008 DANG_LIG 2.555 0.043 C19 C20 REM C18 C19 N15 ang=106.7,0.4 b12=1.408,0.030 b23=1.341,0.011 DANG_LIG 2.206 0.027 C18 N15 REM C18 C20 C21 ang=177.0,3.0 b12=1.430,0.008 b23=1.197,0.010 DANG_LIG 2.626 0.013 C18 C21 REM C20 C21 C22 ang=177.1,1.9 b12=1.197,0.010 b23=1.436,0.009 DANG_LIG 2.632 0.013 C20 C22 REM C21 C22 C23 ang=120.6,1.1 b12=1.436,0.009 b23=1.393,0.011 DANG_LIG 2.457 0.018 C21 C23 REM C21 C22 C27 ang=121.0,1.4 b12=1.436,0.009 b23=1.396,0.010 DANG_LIG 2.465 0.021 C21 C27 REM C23 C22 C27 ang=117.7,0.7 b12=1.393,0.011 b23=1.396,0.010 DANG_LIG 2.387 0.015 C23 C27 REM C22 C23 C24 ang=120.1,1.0 b12=1.393,0.011 b23=1.384,0.011 DANG_LIG 2.406 0.018 C22 C24 REM C23 C24 C25 ang=118.9,0.8 b12=1.384,0.011 b23=1.379,0.015 DANG_LIG 2.379 0.019 C23 C25 REM C24 C25 N26 ang=123.3,0.8 b12=1.379,0.015 b23=1.333,0.012 DANG_LIG 2.387 0.019 C24 N26 REM C25 N26 C27 ang=116.9,1.0 b12=1.333,0.012 b23=1.335,0.011 DANG_LIG 2.274 0.018 C25 C27 REM C22 C27 N26 ang=123.6,0.6 b12=1.396,0.010 b23=1.335,0.011 DANG_LIG 2.407 0.015 C22 N26 REM planes: REM plane csd-C22 FLAT_LIG C22 C21 C23 C27 REM plane csd-C5 FLAT_LIG C5 C4 C6 C7 REM plane qm-C18 FLAT_LIG C18 C17 C20 C19 REM plane qm-C9 FLAT_LIG C9 C8 C13 C10 REM plane qm-N11 FLAT_LIG N11 C10 N12 C14 REM plane qm-N15 FLAT_LIG N15 C14 N16 C19 REM plane qmf-01 FLAT_LIG C4 C5 C7 C8 REM plane qmf-02 FLAT_LIG C5 C7 C8 C9 REM plane qmf-03 FLAT_LIG C7 C8 C9 C13 REM plane qmf-04 FLAT_LIG C17 C18 C20 C21 REM plane qmf-05 FLAT_LIG C18 C20 C21 C22 REM plane qmf-06 FLAT_LIG C20 C21 C22 C23 REM plane ring5A-1 FLAT_LIG C9 C10 N11 N12 REM plane ring5A-2 FLAT_LIG C10 N11 N12 C13 REM plane ring5A-3 FLAT_LIG N11 N12 C13 C9 REM plane ring5A-4 FLAT_LIG N12 C13 C9 C10 REM plane ring5A-5 FLAT_LIG C13 C9 C10 N11 REM plane ring5B-1 FLAT_LIG N15 N16 C17 C18 REM plane ring5B-2 FLAT_LIG N16 C17 C18 C19 REM plane ring5B-3 FLAT_LIG C17 C18 C19 N15 REM plane ring5B-4 FLAT_LIG C18 C19 N15 N16 REM plane ring5B-5 FLAT_LIG C19 N15 N16 C17 REM plane ring6A-1 FLAT_LIG N1 C2 C3 C4 REM plane ring6A-2 FLAT_LIG C2 C3 C4 C5 REM plane ring6A-3 FLAT_LIG C3 C4 C5 C6 REM plane ring6A-4 FLAT_LIG C4 C5 C6 N1 REM plane ring6A-5 FLAT_LIG C5 C6 N1 C2 REM plane ring6A-6 FLAT_LIG C6 N1 C2 C3 REM plane ring6B-1 FLAT_LIG C22 C23 C24 C25 REM plane ring6B-2 FLAT_LIG C23 C24 C25 N26 REM plane ring6B-3 FLAT_LIG C24 C25 N26 C27 REM plane ring6B-4 FLAT_LIG C25 N26 C27 C22 REM plane ring6B-5 FLAT_LIG N26 C27 C22 C23 REM plane ring6B-6 FLAT_LIG C27 C22 C23 C24 ; 79082 GRAde-BF4.dfix ; REM Produced by Grade Web Server http://grade.globalphasing.org REM --------- service provided by Global Phasing Ltd. --------- REM REM GEN: Generated by GRADE 1.2.13 (August 12 2017) REM GEN: from mol2 file REM GEN: using MOGUL 1.8.0(224370), CSD as540be, with quantum mechanics AM1 REM Compound InChI OADPYROAGNTBKO-UHFFFAOYSA-N REM Compound full name anion REM REM Number of restraints found: REM Bond lengths REM lengths/sigmas set by mogul 4 REM bonds to hydrogen set to neutron values 0 REM bonds lengths set by partial QM 0 REM Bond Angles REM angles/sigmas set by mogul 6 REM non-H angles set by partial QM 0 REM H bond angles set by partial QM 0 REM Trigonal planes (atoms bonded to 3 others that are held flat) REM trigonal atoms from 3 mogul bond angles 0 REM atoms NOT trigonal from 3 mogul angles 0 REM trigonal atoms from partial QM 0 REM atoms not trigonal from partial QM 0 REM Torsions and 1-4 planes REM bonds where mogul states cis/trans 0 REM bonds mogul indicates flat 0 REM bonds mogul indicates 3-fold staggered 0 REM bonds mogul indicates not flat 0 REM in flat 5/6 membered rings after PQM 0 REM other flat bonds after partial QM 0 REM sp3-sp3 set 3-fold staggered by QM 0 REM All other torsions (unrestrained) 0 REM Total charge set to -1 REM Bonds defined by QM have a sigma set to 0.030 Angs REM Angles defined by QM have a sigma set to 3.0 degrees REM grade-cif2shelx output REM Version: 0.0.5 REM grade-cif2shelx extracts restraints from a grade CIF file REM and translates them into SHELX syntax. REM authors Oliver Smart and Julian Holstein. REM bonds: DFIX_BF4 1.375 0.032 B1 F2 DFIX_BF4 1.375 0.032 B1 F3 DFIX_BF4 1.375 0.032 B1 F4 DFIX_BF4 1.375 0.032 B1 F5 REM angles SHELX uses 1,3 distance restraints for angles, REM these are derived by trig from the grade angle and two bond lengths: REM F2 B1 F3 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032 DANG_BF4 2.246 0.078 F2 F3 REM F2 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032 DANG_BF4 2.246 0.078 F2 F4 REM F3 B1 F4 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032 DANG_BF4 2.246 0.078 F3 F4 REM F2 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032 DANG_BF4 2.246 0.078 F2 F5 REM F3 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032 DANG_BF4 2.246 0.078 F3 F5 REM F4 B1 F5 ang=109.5,5.0 b12=1.375,0.032 b23=1.375,0.032 DANG_BF4 2.246 0.078 F4 F5 ; 65705 grade-CHL.dfix ; REM Produced by Grade Web Server http://grade.globalphasing.org REM --------- service provided by Global Phasing Ltd. --------- REM REM GEN: Generated by GRADE 1.2.19 (Nov 11 2019) REM GEN: from mol2 file REM GEN: using MOGUL 1.8.5(274361), CSD as541be, with quantum mechanics RM1 REM Compound InChI HEDRZPFGACZZDS-UHFFFAOYSA-N REM Compound full name chloroform_ REM REM Number of restraints found: REM Bond lengths REM lengths/sigmas set by mogul 0 REM bonds to hydrogen set to neutron values 1 REM bonds lengths set by partial QM 3 REM Bond Angles REM angles/sigmas set by mogul 0 REM non-H angles set by partial QM 3 REM H bond angles set by partial QM 3 REM Trigonal planes (atoms bonded to 3 others that are held flat) REM trigonal atoms from 3 mogul bond angles 0 REM atoms NOT trigonal from 3 mogul angles 0 REM trigonal atoms from partial QM 0 REM atoms not trigonal from partial QM 0 REM Torsions and 1-4 planes REM bonds where mogul states cis/trans 0 REM bonds mogul indicates flat 0 REM bonds mogul indicates 3-fold staggered 0 REM bonds mogul indicates not flat 0 REM in flat 5/6 membered rings after PQM 0 REM other flat bonds after partial QM 0 REM sp3-sp3 set 3-fold staggered by QM 0 REM All other torsions (unrestrained) 0 REM Total charge set to 0 REM Bonds defined by QM have a sigma set to 0.030 Angs REM Angles defined by QM have a sigma set to 3.0 degrees REM grade-cif2shelx output REM Version: 0.0.5 REM grade-cif2shelx extracts restraints from a grade CIF file REM and translates them into SHELX syntax. REM authors Oliver Smart and Julian Holstein. REM bonds: DFIX_CHL 1.776 0.030 C1 CL4 DFIX_CHL 1.776 0.030 C1 CL3 DFIX_CHL 1.776 0.030 C1 CL2 REM angles SHELX uses 1,3 distance restraints for angles, REM these are derived by trig from the grade angle and two bond lengths: REM CL3 C1 CL4 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030 DANG_CHL 2.875 0.064 CL3 CL4 REM CL2 C1 CL4 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030 DANG_CHL 2.875 0.064 CL2 CL4 REM CL2 C1 CL3 ang=108.1,3.0 b12=1.776,0.030 b23=1.776,0.030 DANG_CHL 2.875 0.064 CL2 CL3 ; 3646