#------------------------------------------------------------------------------ #$Date: 2025-02-12 01:08:47 +0200 (Wed, 12 Feb 2025) $ #$Revision: 297685 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573889.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_1573889 loop_ _publ_author_name 'Luff, Martin Simon' 'Filipovic, Tin M.' 'Corsei, Celine S.' 'Oppel, Kai' 'Krummenacher, Ivo' 'Bertermann, R\"udiger' 'Finze, Maik' 'Braunschweig, Holger' 'Radius, Udo' _publ_section_title ; Azolium-2-dithiocarboxylates as redox active ligands in nickel chemistry ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC08449G _journal_year 2025 _chemical_formula_moiety 'C54 H86 K N2 Ni O3 S4' _chemical_formula_sum 'C54 H86 K N2 Ni O3 S4' _chemical_formula_weight 1037.29 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-12-12 deposited with the CCDC. 2025-02-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.44 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.042 _cell_length_b 30.09600(10) _cell_length_c 34.28230(10) _cell_measurement_reflns_used 139988 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 77.2830 _cell_measurement_theta_min 2.9410 _cell_volume 11320.81(5) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_molecular_graphics 'ShelXLe (Huebschle et all, 2011)' _computing_publication_material 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_unetI/netI 0.0175 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 237467 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 72.000 _diffrn_reflns_theta_max 77.555 _diffrn_reflns_theta_min 2.594 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 2.845 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.081 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.217 _exptl_crystal_description block _exptl_crystal_F_000 4472 _exptl_crystal_size_max 0.540 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.014 _refine_diff_density_min -0.602 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1399 _refine_ls_number_reflns 23923 _refine_ls_number_restraints 1509 _refine_ls_restrained_S_all 1.171 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0462 _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^)+(0.0545P)^2^+11.8748P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1188 _refine_ls_wR_factor_ref 0.1202 _reflns_Friedel_coverage 0.000 _reflns_number_gt 22708 _reflns_number_total 23923 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08449g2.cif _cod_data_source_block Compound_4aK _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1573889 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.309 _shelx_estimated_absorpt_t_max 0.764 _shelx_res_file ; TITL MaLu107_ref_a.res in P2(1)/n MaLu107_ref_a.res created by SHELXL-2018/3 at 16:48:08 on 21-Mar-2023 REM Old TITL MaLu107_ref in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.133, Rweak 0.007, Alpha 0.042, Orientation as input REM Formula found by SHELXT: C108 N7 S8 K2 Ni2 CELL 1.54184 11.0419 30.0960 34.2823 90.000 96.445 90.000 ZERR 8.000 0.0000 0.0001 0.0001 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H N O S K NI UNIT 432 688 16 24 32 8 8 TEMP -173 SIZE 0.10 0.14 0.54 L.S. 10 BOND $H LIST 4 ACTA 144 FMAP 2 PLAN 20 SIMU 0.005 O1_51 > C5_53 RIGU 0.002 O1_51 > C5_53 SAME_THF 0.002 O1 > C5 SUMP 1.0 0.00001 1.0 2 1.0 3 1.0 4 WGHT 0.054500 11.874800 FVAR 0.10477 0.56432 0.23913 0.19653 0.46183 0.40733 0.69915 NI01 7 0.201658 0.256664 0.626318 11.00000 0.02454 0.01977 = 0.02942 -0.00484 0.00477 -0.00159 NI02 7 0.790349 0.249689 0.879189 11.00000 0.02244 0.01918 = 0.02941 -0.00676 0.00280 -0.00311 K004 6 1.039521 0.287803 0.827844 11.00000 0.03405 0.04779 = 0.03239 0.00269 0.01051 0.00467 K00B 6 0.450862 0.329361 0.570423 11.00000 0.04263 0.05415 = 0.04695 -0.01025 0.01779 0.00100 REM ##### RESI 1 CAAC S1 5 0.647743 0.299498 0.870709 11.00000 0.02142 0.02274 = 0.03911 -0.00802 0.00007 -0.00417 S2 5 0.891903 0.308961 0.899542 11.00000 0.02072 0.01954 = 0.02846 -0.00471 0.00124 -0.00205 C3 1 0.756102 0.339536 0.888604 11.00000 0.02062 0.02310 = 0.02275 -0.00300 0.00316 -0.00372 C4 1 0.738683 0.383641 0.893197 11.00000 0.01771 0.02389 = 0.01802 -0.00157 0.00362 -0.00379 C5 1 0.615247 0.407581 0.887785 11.00000 0.01832 0.02528 = 0.02470 -0.00182 0.00415 -0.00152 C6 1 0.652523 0.456540 0.895128 11.00000 0.02120 0.02422 = 0.02910 -0.00091 0.00431 0.00099 AFIX 23 H6A 2 0.655038 0.472239 0.869855 11.00000 -1.20000 H6B 2 0.593017 0.471767 0.910080 11.00000 -1.20000 AFIX 0 C7 1 0.779661 0.456598 0.918745 11.00000 0.02118 0.01915 = 0.02625 -0.00312 0.00582 -0.00057 N8 3 0.830947 0.413876 0.905900 11.00000 0.01651 0.01903 = 0.02157 -0.00308 0.00476 -0.00255 C9 1 0.548456 0.402499 0.846270 11.00000 0.02162 0.03693 = 0.02737 -0.00203 -0.00181 0.00077 AFIX 137 H9A 2 0.603123 0.411019 0.826914 11.00000 -1.50000 H9B 2 0.476385 0.421732 0.843435 11.00000 -1.50000 H9C 2 0.523226 0.371503 0.841964 11.00000 -1.50000 AFIX 0 C10 1 0.531727 0.390800 0.917573 11.00000 0.02068 0.03145 = 0.03079 -0.00320 0.00703 -0.00431 AFIX 137 H10A 2 0.457043 0.408648 0.915448 11.00000 -1.50000 H10B 2 0.573981 0.393449 0.944178 11.00000 -1.50000 H10C 2 0.510876 0.359598 0.912096 11.00000 -1.50000 AFIX 0 C11 1 0.768791 0.456974 0.963045 11.00000 0.02433 0.02763 = 0.02755 -0.00751 0.00643 -0.00152 AFIX 137 H11A 2 0.716505 0.481712 0.969249 11.00000 -1.50000 H11B 2 0.849891 0.460564 0.977532 11.00000 -1.50000 H11C 2 0.733046 0.428888 0.970602 11.00000 -1.50000 AFIX 0 C12 1 0.855279 0.496195 0.908329 11.00000 0.02475 0.02032 = 0.03582 -0.00058 0.00630 -0.00236 AFIX 137 H12A 2 0.860862 0.496333 0.880001 11.00000 -1.50000 H12B 2 0.937268 0.494051 0.922476 11.00000 -1.50000 H12C 2 0.816447 0.523722 0.915797 11.00000 -1.50000 AFIX 0 C13 1 0.953122 0.408528 0.895958 11.00000 0.01657 0.01763 = 0.02289 -0.00238 0.00394 -0.00227 C14 1 1.049523 0.399341 0.925470 11.00000 0.02046 0.01942 = 0.02175 -0.00316 0.00228 -0.00402 C15 1 1.166144 0.392431 0.914505 11.00000 0.01831 0.02521 = 0.02665 -0.00225 -0.00018 -0.00233 AFIX 43 H15 2 1.232236 0.387449 0.934254 11.00000 -1.20000 AFIX 0 C16 1 1.187444 0.392689 0.875510 11.00000 0.01823 0.02647 = 0.03132 -0.00370 0.00617 -0.00227 AFIX 43 H16 2 1.266735 0.386746 0.868544 11.00000 -1.20000 AFIX 0 C17 1 1.092443 0.401665 0.846704 11.00000 0.02274 0.02723 = 0.02301 -0.00194 0.00758 -0.00272 AFIX 43 H17 2 1.107355 0.401782 0.819946 11.00000 -1.20000 AFIX 0 C18 1 0.974984 0.410562 0.856200 11.00000 0.01908 0.02136 = 0.02269 -0.00084 0.00379 -0.00289 C19 1 1.030519 0.395275 0.968588 11.00000 0.02189 0.02579 = 0.02100 -0.00112 0.00070 -0.00330 AFIX 13 H19 2 0.940809 0.395303 0.970493 11.00000 -1.20000 AFIX 0 C20 1 1.083549 0.352025 0.986990 11.00000 0.03386 0.03261 = 0.02468 0.00234 0.00021 0.00057 AFIX 137 H20A 2 1.048601 0.326632 0.971757 11.00000 -1.50000 H20B 2 1.063659 0.349741 1.014067 11.00000 -1.50000 H20C 2 1.172271 0.352065 0.986904 11.00000 -1.50000 AFIX 0 C21 1 1.086425 0.435506 0.991679 11.00000 0.03097 0.03391 = 0.02288 -0.00604 0.00041 -0.00826 AFIX 137 H21A 2 1.174865 0.435669 0.990882 11.00000 -1.50000 H21B 2 1.068715 0.433555 1.019005 11.00000 -1.50000 H21C 2 1.051328 0.462935 0.979868 11.00000 -1.50000 AFIX 0 C22 1 0.875572 0.420953 0.823121 11.00000 0.02187 0.02996 = 0.02015 0.00143 0.00341 -0.00019 AFIX 13 H22 2 0.801246 0.430224 0.835224 11.00000 -1.20000 AFIX 0 C23 1 0.842883 0.379421 0.798218 11.00000 0.02799 0.03743 = 0.02083 -0.00107 -0.00012 -0.00231 AFIX 137 H23A 2 0.776861 0.386512 0.777612 11.00000 -1.50000 H23B 2 0.816343 0.355758 0.814963 11.00000 -1.50000 H23C 2 0.914557 0.369457 0.786166 11.00000 -1.50000 AFIX 0 C24 1 0.911135 0.459339 0.797177 11.00000 0.03408 0.03581 = 0.02731 0.00805 0.00483 -0.00061 AFIX 137 H24A 2 0.980948 0.450424 0.783680 11.00000 -1.50000 H24B 2 0.933060 0.485427 0.813570 11.00000 -1.50000 H24C 2 0.842090 0.466661 0.777723 11.00000 -1.50000 AFIX 0 RESI 0 RESI 2 CAAC S1 5 0.686722 0.190885 0.860695 11.00000 0.02069 0.02045 = 0.03990 -0.00897 0.00246 -0.00142 C2 1 0.824315 0.161786 0.862273 11.00000 0.01962 0.02450 = 0.02596 -0.00383 0.00311 -0.00160 S3 5 0.936361 0.200415 0.880716 11.00000 0.02180 0.02357 = 0.03408 -0.00726 0.00068 -0.00316 C4 1 0.842015 0.119188 0.850925 11.00000 0.01926 0.02280 = 0.02155 -0.00147 0.00241 -0.00171 C5 1 0.965316 0.097119 0.847162 11.00000 0.01938 0.02525 = 0.03059 -0.00375 0.00324 0.00020 C6 1 0.927901 0.049253 0.835092 11.00000 0.02189 0.02529 = 0.03943 -0.00396 0.00398 0.00238 AFIX 23 H6A 2 0.978347 0.038205 0.815026 11.00000 -1.20000 H6B 2 0.939691 0.029285 0.858154 11.00000 -1.20000 AFIX 0 C7 1 0.792840 0.050285 0.818358 11.00000 0.02284 0.01915 = 0.03161 -0.00498 0.00656 0.00049 N8 3 0.747428 0.089963 0.838396 11.00000 0.01896 0.01946 = 0.02459 -0.00388 0.00427 -0.00071 C9 1 1.050160 0.096361 0.885792 11.00000 0.02235 0.03711 = 0.03929 -0.00260 -0.00342 0.00249 AFIX 137 H9A 2 1.122239 0.078353 0.882477 11.00000 -1.50000 H9B 2 1.006986 0.083494 0.906561 11.00000 -1.50000 H9C 2 1.075453 0.126753 0.893014 11.00000 -1.50000 AFIX 0 C10 1 1.032864 0.120165 0.816078 11.00000 0.02487 0.03312 = 0.03896 -0.00791 0.01103 -0.00455 AFIX 137 H10A 2 0.980861 0.120554 0.790959 11.00000 -1.50000 H10B 2 1.108199 0.103948 0.813045 11.00000 -1.50000 H10C 2 1.052701 0.150721 0.824363 11.00000 -1.50000 AFIX 0 C11 1 0.725907 0.008438 0.828333 11.00000 0.02926 0.02102 = 0.04461 -0.00364 0.00952 -0.00182 AFIX 137 H11A 2 0.638367 0.012183 0.820543 11.00000 -1.50000 H11B 2 0.740191 0.003003 0.856661 11.00000 -1.50000 H11C 2 0.755968 -0.016878 0.814231 11.00000 -1.50000 AFIX 0 C12 1 0.779839 0.056261 0.773549 11.00000 0.03022 0.02980 = 0.03182 -0.00898 0.00884 -0.00243 AFIX 137 H12A 2 0.825620 0.032867 0.761762 11.00000 -1.50000 H12B 2 0.812009 0.085386 0.767135 11.00000 -1.50000 H12C 2 0.693599 0.054341 0.763185 11.00000 -1.50000 AFIX 0 C13 1 0.633155 0.090539 0.855060 11.00000 0.01848 0.01904 = 0.03006 -0.00559 0.00543 -0.00202 C14 1 0.632324 0.080328 0.895081 11.00000 0.02854 0.02926 = 0.02859 -0.00454 0.00729 -0.00436 C15 1 0.522472 0.082845 0.911424 11.00000 0.03619 0.04416 = 0.03428 -0.00697 0.01528 -0.00784 AFIX 43 H15 2 0.521317 0.076896 0.938594 11.00000 -1.20000 AFIX 0 C16 1 0.415078 0.093869 0.888712 11.00000 0.02763 0.04203 = 0.05133 -0.01358 0.01851 -0.00604 AFIX 43 H16 2 0.340798 0.095327 0.900207 11.00000 -1.20000 AFIX 0 C17 1 0.416501 0.102698 0.849429 11.00000 0.01951 0.03112 = 0.05227 -0.00895 0.00413 -0.00242 AFIX 43 H17 2 0.342176 0.109677 0.833916 11.00000 -1.20000 AFIX 0 C18 1 0.524828 0.101668 0.831658 11.00000 0.02199 0.01922 = 0.03541 -0.00527 0.00250 -0.00170 C19 1 0.746202 0.067392 0.921731 11.00000 0.03482 0.04852 = 0.02547 0.00429 0.00483 -0.00303 AFIX 13 H19 2 0.813212 0.062576 0.904840 11.00000 -1.20000 AFIX 0 C20 1 0.728411 0.023921 0.943732 11.00000 0.05670 0.05688 = 0.03897 0.01656 0.00817 -0.00004 AFIX 137 H20A 2 0.699336 0.000749 0.924883 11.00000 -1.50000 H20B 2 0.668324 0.028500 0.962325 11.00000 -1.50000 H20C 2 0.806204 0.014739 0.958046 11.00000 -1.50000 AFIX 0 C21 1 0.785595 0.104930 0.950514 11.00000 0.04671 0.06785 = 0.02617 -0.00392 0.00135 -0.01063 AFIX 137 H21A 2 0.804890 0.131473 0.935848 11.00000 -1.50000 H21B 2 0.857879 0.095662 0.967816 11.00000 -1.50000 H21C 2 0.719238 0.111688 0.966306 11.00000 -1.50000 AFIX 0 C22 1 0.519815 0.113065 0.788539 11.00000 0.02523 0.02516 = 0.03637 0.00129 -0.00320 -0.00174 AFIX 13 H22 2 0.605418 0.115419 0.781837 11.00000 -1.20000 AFIX 0 C23 1 0.455839 0.075902 0.763295 11.00000 0.03747 0.03271 = 0.03406 0.00151 -0.00477 -0.00715 AFIX 137 H23A 2 0.464393 0.081474 0.735573 11.00000 -1.50000 H23B 2 0.369190 0.075280 0.767076 11.00000 -1.50000 H23C 2 0.493136 0.047255 0.771138 11.00000 -1.50000 AFIX 0 C24 1 0.456504 0.157544 0.778836 11.00000 0.03435 0.02855 = 0.05385 0.00350 -0.01130 -0.00068 AFIX 137 H24A 2 0.459800 0.164535 0.751056 11.00000 -1.50000 H24B 2 0.497888 0.180973 0.795121 11.00000 -1.50000 H24C 2 0.371254 0.155625 0.784115 11.00000 -1.50000 AFIX 0 RESI 0 RESI 3 CAAC S1 5 0.104698 0.194147 0.615376 11.00000 0.01979 0.01990 = 0.03709 -0.00482 0.00057 0.00115 C2 1 0.246103 0.167354 0.619629 11.00000 0.01935 0.02423 = 0.02689 -0.00151 0.00403 -0.00123 S3 5 0.352271 0.210712 0.627012 11.00000 0.02157 0.02532 = 0.04588 -0.00488 0.00696 -0.00377 C4 1 0.274055 0.123096 0.618868 11.00000 0.01693 0.02559 = 0.02560 0.00108 0.00511 0.00086 C5 1 0.404382 0.104735 0.622862 11.00000 0.01692 0.03145 = 0.03375 0.00449 0.00647 0.00376 C6 1 0.382311 0.055124 0.629792 11.00000 0.02761 0.03272 = 0.03510 0.00060 0.00626 0.00762 AFIX 23 H6A 2 0.389932 0.048704 0.658284 11.00000 -1.20000 H6B 2 0.443049 0.036985 0.617759 11.00000 -1.20000 AFIX 0 C7 1 0.252525 0.043947 0.610841 11.00000 0.02475 0.02316 = 0.04263 -0.00230 0.01034 0.00694 N8 3 0.192366 0.088255 0.613593 11.00000 0.01753 0.01989 = 0.03111 -0.00177 0.00683 0.00197 C9 1 0.486267 0.122841 0.659035 11.00000 0.02490 0.04824 = 0.03309 0.00264 0.00155 0.00465 AFIX 137 H9A 2 0.553888 0.102210 0.666036 11.00000 -1.50000 H9B 2 0.438004 0.125799 0.681203 11.00000 -1.50000 H9C 2 0.518705 0.151965 0.652746 11.00000 -1.50000 AFIX 0 C10 1 0.465766 0.114996 0.585807 11.00000 0.02441 0.04210 = 0.03128 -0.00150 0.00987 0.00401 AFIX 137 H10A 2 0.414695 0.103823 0.562658 11.00000 -1.50000 H10B 2 0.545708 0.100518 0.587705 11.00000 -1.50000 H10C 2 0.476038 0.147191 0.583429 11.00000 -1.50000 AFIX 0 C11 1 0.196725 0.008440 0.634797 11.00000 0.04343 0.02119 = 0.07732 0.00216 0.02058 0.00580 AFIX 137 H11A 2 0.109780 0.005468 0.625651 11.00000 -1.50000 H11B 2 0.206650 0.016947 0.662566 11.00000 -1.50000 H11C 2 0.237763 -0.019991 0.631621 11.00000 -1.50000 AFIX 0 C12 1 0.252277 0.028314 0.568893 11.00000 0.04004 0.04581 = 0.05436 -0.02157 -0.00061 0.01277 AFIX 137 H12A 2 0.169715 0.019120 0.558574 11.00000 -1.50000 H12B 2 0.308060 0.003086 0.568098 11.00000 -1.50000 H12C 2 0.278894 0.052608 0.552834 11.00000 -1.50000 AFIX 0 C13 1 0.065266 0.092627 0.618163 11.00000 0.01613 0.01733 = 0.02781 -0.00164 0.00516 -0.00026 C14 1 0.030130 0.093805 0.656414 11.00000 0.02031 0.02194 = 0.02578 -0.00116 0.00263 0.00073 C15 1 -0.093349 0.097981 0.660597 11.00000 0.02111 0.03614 = 0.02702 -0.00116 0.00812 0.00206 AFIX 43 H15 2 -0.118684 0.099013 0.686164 11.00000 -1.20000 AFIX 0 C16 1 -0.179837 0.100656 0.628165 11.00000 0.01783 0.04262 = 0.03596 -0.00184 0.00617 0.00051 AFIX 43 H16 2 -0.263771 0.103129 0.631576 11.00000 -1.20000 AFIX 0 C17 1 -0.143971 0.099724 0.590782 11.00000 0.02033 0.03399 = 0.02958 -0.00157 -0.00118 -0.00135 AFIX 43 H17 2 -0.203889 0.101575 0.568678 11.00000 -1.20000 AFIX 0 C18 1 -0.021345 0.096114 0.585000 11.00000 0.02070 0.02226 = 0.02581 -0.00265 0.00355 -0.00190 C19 1 0.013192 0.098307 0.543294 11.00000 0.02770 0.02702 = 0.02517 -0.00288 0.00383 -0.00239 AFIX 13 H19 2 0.104035 0.096902 0.544577 11.00000 -1.20000 AFIX 0 C20 1 -0.040180 0.058666 0.518899 11.00000 0.03620 0.03352 = 0.02940 -0.00656 0.00397 -0.00507 AFIX 137 H20A 2 -0.129243 0.061040 0.515119 11.00000 -1.50000 H20B 2 -0.016680 0.030944 0.532724 11.00000 -1.50000 H20C 2 -0.008669 0.058721 0.493290 11.00000 -1.50000 AFIX 0 C21 1 -0.029503 0.142165 0.523496 11.00000 0.04845 0.03155 = 0.02621 0.00102 0.00454 0.00263 AFIX 137 H21A 2 -0.002835 0.143510 0.497204 11.00000 -1.50000 H21B 2 0.005681 0.167147 0.539238 11.00000 -1.50000 H21C 2 -0.118631 0.143855 0.521399 11.00000 -1.50000 AFIX 0 C22 1 0.120766 0.092640 0.693155 11.00000 0.02268 0.03025 = 0.02521 -0.00068 0.00131 0.00185 AFIX 13 H22 2 0.202912 0.085634 0.685088 11.00000 -1.20000 AFIX 0 C23 1 0.128188 0.138168 0.713365 11.00000 0.04053 0.03553 = 0.02744 -0.00515 -0.00070 0.00012 AFIX 137 H23A 2 0.154431 0.160542 0.695319 11.00000 -1.50000 H23B 2 0.187061 0.136840 0.736959 11.00000 -1.50000 H23C 2 0.047817 0.146217 0.720733 11.00000 -1.50000 AFIX 0 C24 1 0.088844 0.056552 0.721867 11.00000 0.03443 0.03984 = 0.02820 0.00527 0.00270 0.00154 AFIX 137 H24A 2 0.078759 0.028026 0.708102 11.00000 -1.50000 H24B 2 0.012742 0.064429 0.732386 11.00000 -1.50000 H24C 2 0.154625 0.054136 0.743466 11.00000 -1.50000 AFIX 0 RESI 0 RESI 4 CAAC S1 5 0.052626 0.303942 0.627803 11.00000 0.02426 0.02428 = 0.04005 -0.00864 0.00089 -0.00214 C2 1 0.163004 0.344533 0.643244 11.00000 0.02387 0.02445 = 0.02640 -0.00389 0.00519 -0.00186 S3 5 0.304078 0.317049 0.642396 11.00000 0.02338 0.02124 = 0.03776 -0.00565 0.00763 -0.00140 C4 1 0.145856 0.386280 0.655750 11.00000 0.02073 0.02515 = 0.02098 -0.00105 0.00150 -0.00032 C5 1 0.023292 0.406255 0.664005 11.00000 0.02120 0.02724 = 0.02832 -0.00437 0.00171 0.00076 C6 1 0.060067 0.454102 0.676647 11.00000 0.02323 0.02505 = 0.02846 -0.00340 0.00253 0.00426 AFIX 23 H6A 2 0.040169 0.474881 0.654466 11.00000 -1.20000 H6B 2 0.015255 0.463589 0.698668 11.00000 -1.20000 AFIX 0 C7 1 0.197980 0.454306 0.689476 11.00000 0.02333 0.02244 = 0.02326 -0.00410 0.00366 0.00218 N8 3 0.240972 0.416559 0.666520 11.00000 0.02083 0.02074 = 0.02110 -0.00337 0.00430 0.00021 C9 1 -0.031284 0.380989 0.696779 11.00000 0.02431 0.03378 = 0.03876 -0.00456 0.00996 -0.00124 AFIX 137 H9A 2 -0.105012 0.396264 0.703089 11.00000 -1.50000 H9B 2 0.028349 0.379898 0.720196 11.00000 -1.50000 H9C 2 -0.052035 0.350674 0.687980 11.00000 -1.50000 AFIX 0 C10 1 -0.072149 0.406992 0.627681 11.00000 0.02578 0.03476 = 0.03777 -0.00773 -0.00422 0.00306 AFIX 137 H10A 2 -0.038315 0.422265 0.606098 11.00000 -1.50000 H10B 2 -0.145146 0.422729 0.634014 11.00000 -1.50000 H10C 2 -0.093777 0.376453 0.619795 11.00000 -1.50000 AFIX 0 C11 1 0.223619 0.446093 0.733967 11.00000 0.02660 0.03288 = 0.02297 -0.00439 0.00413 -0.00010 AFIX 137 H11A 2 0.194519 0.416441 0.740185 11.00000 -1.50000 H11B 2 0.181166 0.468526 0.748075 11.00000 -1.50000 H11C 2 0.311491 0.448082 0.741959 11.00000 -1.50000 AFIX 0 C12 1 0.255324 0.498214 0.679108 11.00000 0.03136 0.02220 = 0.03118 -0.00394 0.00494 -0.00030 AFIX 137 H12A 2 0.237925 0.503594 0.650841 11.00000 -1.50000 H12B 2 0.343705 0.496847 0.686254 11.00000 -1.50000 H12C 2 0.221206 0.522426 0.693563 11.00000 -1.50000 AFIX 0 C13 1 0.344880 0.420174 0.645060 11.00000 0.02327 0.01857 = 0.02495 -0.00207 0.00739 -0.00169 C14 1 0.462564 0.411166 0.663960 11.00000 0.02417 0.02058 = 0.03007 -0.00195 0.00603 -0.00188 C15 1 0.562672 0.415466 0.642649 11.00000 0.02385 0.03187 = 0.03930 -0.00532 0.00879 -0.00356 AFIX 43 H15 2 0.642159 0.409676 0.655264 11.00000 -1.20000 AFIX 0 C16 1 0.548474 0.427941 0.603683 11.00000 0.03526 0.04311 = 0.03984 -0.00614 0.01836 -0.00804 AFIX 13 H16 2 0.619654 0.441547 0.592502 11.00000 -1.20000 AFIX 0 C17 1 0.432390 0.436340 0.585078 11.00000 0.04391 0.03866 = 0.02652 -0.00196 0.01366 -0.00465 AFIX 13 H17 2 0.426050 0.455969 0.561401 11.00000 -1.20000 AFIX 0 C18 1 0.329788 0.433001 0.605181 11.00000 0.03345 0.02577 = 0.02392 -0.00359 0.00615 -0.00116 C19 1 0.484798 0.397003 0.706567 11.00000 0.02156 0.02810 = 0.03276 0.00483 0.00186 -0.00046 AFIX 13 H19 2 0.403916 0.390787 0.715930 11.00000 -1.20000 AFIX 0 C20 1 0.561961 0.354776 0.712260 11.00000 0.02811 0.03233 = 0.05319 0.00678 -0.00233 0.00204 AFIX 137 H20A 2 0.521130 0.330547 0.696857 11.00000 -1.50000 H20B 2 0.572045 0.346607 0.740107 11.00000 -1.50000 H20C 2 0.642124 0.360133 0.703461 11.00000 -1.50000 AFIX 0 C21 1 0.546275 0.434430 0.732048 11.00000 0.02916 0.03675 = 0.02961 0.00416 -0.00218 -0.00450 AFIX 137 H21A 2 0.629904 0.438531 0.725700 11.00000 -1.50000 H21B 2 0.547723 0.426554 0.759834 11.00000 -1.50000 H21C 2 0.500421 0.462084 0.726867 11.00000 -1.50000 AFIX 0 C22 1 0.206155 0.443270 0.583132 11.00000 0.03955 0.04097 = 0.02044 0.00039 0.00182 0.00319 AFIX 13 H22 2 0.146361 0.445516 0.602896 11.00000 -1.20000 AFIX 0 C23 1 0.164440 0.405319 0.555018 11.00000 0.04830 0.05676 = 0.02510 -0.00665 -0.00103 -0.00500 AFIX 137 H23A 2 0.083859 0.412278 0.541394 11.00000 -1.50000 H23B 2 0.159931 0.377704 0.569935 11.00000 -1.50000 H23C 2 0.222842 0.401692 0.535736 11.00000 -1.50000 AFIX 0 C24 1 0.204269 0.487631 0.561062 11.00000 0.06104 0.05010 = 0.02993 0.00921 0.00084 0.00565 AFIX 137 H24A 2 0.257000 0.485592 0.539965 11.00000 -1.50000 H24B 2 0.233871 0.511319 0.579307 11.00000 -1.50000 H24C 2 0.120732 0.494329 0.549810 11.00000 -1.50000 AFIX 0 PART 1 21 RESI 51 THF O1 4 0.622627 0.357053 0.525537 21.00000 0.05169 0.06848 = 0.04870 -0.00405 0.01207 0.00120 C2 1 0.746547 0.365970 0.539332 21.00000 0.06146 0.07429 = 0.06225 -0.00856 0.00741 -0.00149 AFIX 23 H2A 2 0.772554 0.347573 0.562718 21.00000 -1.20000 H2B 2 0.756744 0.397656 0.546740 21.00000 -1.20000 AFIX 0 C3 1 0.821157 0.355185 0.507166 21.00000 0.06094 0.07863 = 0.06419 -0.00380 0.01379 0.00105 AFIX 23 H3A 2 0.853374 0.324505 0.509802 21.00000 -1.20000 H3B 2 0.890138 0.376152 0.506877 21.00000 -1.20000 AFIX 0 C4 1 0.732032 0.360050 0.470571 21.00000 0.06491 0.08168 = 0.06219 0.00159 0.01415 0.00290 AFIX 23 H4A 2 0.730797 0.390918 0.460553 21.00000 -1.20000 H4B 2 0.752444 0.339607 0.449649 21.00000 -1.20000 AFIX 0 C5 1 0.612839 0.347967 0.484535 21.00000 0.05902 0.07773 = 0.04604 0.00570 0.01138 -0.00002 AFIX 23 H5A 2 0.546167 0.365733 0.470491 21.00000 -1.20000 H5B 2 0.595027 0.316091 0.479604 21.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 31 RESI 52 THF O1 4 0.594996 0.368777 0.518353 31.00000 0.05953 0.06624 = 0.05640 -0.00255 0.01064 0.00016 C2 1 0.698963 0.396984 0.521346 31.00000 0.06676 AFIX 23 H2A 2 0.753099 0.390268 0.545641 31.00000 -1.20000 H2B 2 0.673603 0.428489 0.522190 31.00000 -1.20000 AFIX 0 C3 1 0.763895 0.388858 0.486366 31.00000 0.06632 0.07251 = 0.06183 0.00762 0.02003 0.00717 AFIX 23 H3A 2 0.853221 0.391406 0.493004 31.00000 -1.20000 H3B 2 0.737156 0.410008 0.465005 31.00000 -1.20000 AFIX 0 C4 1 0.727558 0.341738 0.474820 31.00000 0.06229 0.07212 = 0.05642 0.00382 0.01482 0.00401 AFIX 23 H4A 2 0.726798 0.337171 0.446196 31.00000 -1.20000 H4B 2 0.783466 0.319898 0.488932 31.00000 -1.20000 AFIX 0 C5 1 0.601970 0.338110 0.487010 31.00000 0.06093 0.06770 = 0.05225 0.00127 0.01099 0.00108 AFIX 23 H5A 2 0.540276 0.345443 0.464714 31.00000 -1.20000 H5B 2 0.586812 0.307492 0.495838 31.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 3 41 RESI 53 THF O1 4 0.628186 0.337836 0.525275 41.00000 0.05907 C2 1 0.569185 0.376894 0.509438 41.00000 0.06066 AFIX 23 H2A 2 0.514960 0.388925 0.528000 41.00000 -1.20000 H2B 2 0.518987 0.369837 0.484441 41.00000 -1.20000 AFIX 0 C3 1 0.663193 0.410140 0.502534 41.00000 0.06478 AFIX 23 H3A 2 0.654764 0.437068 0.518594 41.00000 -1.20000 H3B 2 0.656147 0.418802 0.474512 41.00000 -1.20000 AFIX 0 C4 1 0.783718 0.387511 0.514496 41.00000 0.06760 AFIX 23 H4A 2 0.821261 0.377248 0.491188 41.00000 -1.20000 H4B 2 0.841005 0.407827 0.529972 41.00000 -1.20000 AFIX 0 C5 1 0.751257 0.348964 0.538910 41.00000 0.06221 AFIX 23 H5A 2 0.805825 0.323459 0.535631 41.00000 -1.20000 H5B 2 0.758731 0.357237 0.567027 41.00000 -1.20000 AFIX 0 RESI 0 PART 0 SIMU 0.005 O1_61 > C5_62 RIGU 0.002 O1_61 > C5_62 PART 1 51 RESI 61 THF O1 4 0.667268 0.285380 0.594948 51.00000 0.05637 0.05784 = 0.07155 -0.00313 0.01550 0.01477 C2 1 0.699700 0.269778 0.634017 51.00000 0.05992 0.06323 = 0.06496 -0.00871 0.00933 0.00548 AFIX 23 H2A 2 0.626361 0.268048 0.648119 51.00000 -1.20000 H2B 2 0.758460 0.290453 0.648423 51.00000 -1.20000 AFIX 0 C3 1 0.755324 0.225103 0.631838 51.00000 0.06025 0.05695 = 0.06315 -0.00160 0.00894 0.00172 AFIX 23 H3A 2 0.708528 0.202677 0.645045 51.00000 -1.20000 H3B 2 0.840581 0.225192 0.644374 51.00000 -1.20000 AFIX 0 C4 1 0.750486 0.215308 0.588434 51.00000 0.05648 0.05541 = 0.06471 -0.00576 0.00663 0.00984 AFIX 23 H4A 2 0.825761 0.200253 0.582276 51.00000 -1.20000 H4B 2 0.679279 0.196534 0.579309 51.00000 -1.20000 AFIX 0 C5 1 0.739055 0.260693 0.570240 51.00000 0.04716 0.05713 = 0.06343 -0.00428 0.00996 0.00829 AFIX 23 H5A 2 0.820232 0.274503 0.569717 51.00000 -1.20000 H5B 2 0.697947 0.259117 0.543084 51.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -51 RESI 62 THF O1 4 0.628837 0.275610 0.593261 -51.00000 0.04406 0.05348 = 0.07175 -0.01207 0.00837 0.00920 C2 1 0.687181 0.270253 0.632212 -51.00000 0.06120 0.06488 = 0.06606 -0.01033 0.01073 0.00651 AFIX 23 H2A 2 0.625841 0.263609 0.650354 -51.00000 -1.20000 H2B 2 0.730093 0.297969 0.641063 -51.00000 -1.20000 AFIX 0 C3 1 0.775630 0.233058 0.632316 -51.00000 0.05877 0.06163 = 0.06511 -0.00168 0.00811 0.00236 AFIX 23 H3A 2 0.743672 0.205927 0.643890 -51.00000 -1.20000 H3B 2 0.854580 0.241050 0.647263 -51.00000 -1.20000 AFIX 0 C4 1 0.789335 0.226282 0.589245 -51.00000 0.05370 0.05761 = 0.06558 -0.00448 0.00803 0.01114 AFIX 23 H4A 2 0.854457 0.245392 0.580734 -51.00000 -1.20000 H4B 2 0.807219 0.194856 0.583562 -51.00000 -1.20000 AFIX 0 C5 1 0.666080 0.239867 0.569952 -51.00000 0.05567 0.05398 = 0.06732 -0.00979 0.00602 0.00666 AFIX 23 H5A 2 0.671170 0.249747 0.542639 -51.00000 -1.20000 H5B 2 0.607852 0.214816 0.569581 -51.00000 -1.20000 AFIX 0 RESI 0 PART 0 SIMU 0.005 O1_71 > C5_72 RIGU 0.002 O1_71 > C5_72 PART 1 61 RESI 71 THF O1 4 0.313134 0.293193 0.512979 61.00000 0.06903 0.06023 = 0.05628 -0.01319 0.01481 -0.01630 C2 1 0.185253 0.287997 0.513438 61.00000 0.06848 0.06366 = 0.05359 -0.01033 0.01645 -0.01148 AFIX 23 H2A 2 0.140922 0.307919 0.493759 61.00000 -1.20000 H2B 2 0.162103 0.295888 0.539639 61.00000 -1.20000 AFIX 0 C3 1 0.152738 0.241195 0.504207 61.00000 0.07241 0.06308 = 0.06445 -0.00827 0.00929 -0.01241 AFIX 23 H3A 2 0.095321 0.239275 0.479919 61.00000 -1.20000 H3B 2 0.114385 0.227383 0.525977 61.00000 -1.20000 AFIX 0 C4 1 0.271423 0.218381 0.498781 61.00000 0.07914 0.06452 = 0.06342 -0.01052 0.01678 -0.00851 AFIX 23 H4A 2 0.301203 0.200702 0.522267 61.00000 -1.20000 H4B 2 0.261948 0.198575 0.475583 61.00000 -1.20000 AFIX 0 C5 1 0.356565 0.255904 0.492937 61.00000 0.07737 0.06647 = 0.06509 -0.01692 0.01619 -0.01148 AFIX 23 H5A 2 0.440694 0.248269 0.503980 61.00000 -1.20000 H5B 2 0.356360 0.262507 0.464640 61.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -61 RESI 72 THF O1 4 0.327466 0.283563 0.513758 -61.00000 0.06938 0.05832 = 0.05646 -0.01625 0.01562 -0.01141 C2 1 0.204614 0.283689 0.496018 -61.00000 0.07767 0.06807 = 0.07346 -0.00929 0.00369 -0.01011 AFIX 23 H2A 2 0.198148 0.300874 0.471247 -61.00000 -1.20000 H2B 2 0.151327 0.297786 0.513838 -61.00000 -1.20000 AFIX 0 C3 1 0.165885 0.237205 0.487925 -61.00000 0.07341 0.06631 = 0.05890 -0.00104 0.01044 -0.01379 AFIX 23 H3A 2 0.150557 0.231849 0.459304 -61.00000 -1.20000 H3B 2 0.090581 0.230487 0.499977 -61.00000 -1.20000 AFIX 0 C4 1 0.270510 0.208981 0.506019 -61.00000 0.07735 0.06034 = 0.06215 -0.00671 0.01480 -0.00840 AFIX 23 H4A 2 0.255035 0.197925 0.532203 -61.00000 -1.20000 H4B 2 0.284523 0.183333 0.489009 -61.00000 -1.20000 AFIX 0 C5 1 0.376650 0.240265 0.509152 -61.00000 0.07036 0.05850 = 0.05594 -0.01210 0.01517 -0.00361 AFIX 23 H5A 2 0.435695 0.232582 0.532055 -61.00000 -1.20000 H5B 2 0.418736 0.238876 0.485159 -61.00000 -1.20000 AFIX 0 RESI 0 PART 0 RESI 8 THF O1 4 1.186597 0.318691 0.776173 11.00000 0.04588 0.04605 = 0.03786 -0.00060 0.01476 0.00279 C2 1 1.173658 0.294075 0.740229 11.00000 0.07421 0.05256 = 0.03331 0.00384 0.01057 0.01411 AFIX 23 H2A 2 1.190865 0.313093 0.717941 11.00000 -1.20000 H2B 2 1.090238 0.281853 0.734767 11.00000 -1.20000 AFIX 0 C3 1 1.265253 0.257630 0.746798 11.00000 0.09016 0.04310 = 0.04586 0.00120 0.01469 0.01739 AFIX 23 H3A 2 1.290178 0.246736 0.721645 11.00000 -1.20000 H3B 2 1.232998 0.232450 0.761082 11.00000 -1.20000 AFIX 0 C4 1 1.370203 0.280067 0.771355 11.00000 0.05165 0.04812 = 0.10808 0.00104 0.03540 0.00114 AFIX 23 H4A 2 1.407935 0.259714 0.791925 11.00000 -1.20000 H4B 2 1.433227 0.289695 0.754776 11.00000 -1.20000 AFIX 0 C5 1 1.314089 0.319344 0.789350 11.00000 0.04368 0.04055 = 0.05867 0.00186 0.01353 -0.00620 AFIX 23 H5A 2 1.327383 0.317454 0.818345 11.00000 -1.20000 H5B 2 1.351270 0.347230 0.781051 11.00000 -1.20000 AFIX 0 RESI 0 SIMU 0.005 O1_91 > C5_92 RIGU 0.002 O1_91 > C5_92 PART 1 71 RESI 91 THF O1 4 0.890396 0.261158 0.767540 71.00000 0.04590 0.04093 = 0.04962 -0.00649 -0.00412 0.01303 C2 1 0.764782 0.271911 0.758274 71.00000 0.04894 0.04559 = 0.06273 -0.00600 -0.00459 0.01161 AFIX 23 H2A 2 0.754713 0.293794 0.736592 71.00000 -1.20000 H2B 2 0.732341 0.285085 0.781440 71.00000 -1.20000 AFIX 0 C3 1 0.697943 0.230518 0.746418 71.00000 0.05081 0.04313 = 0.05582 0.00882 0.00269 0.00269 AFIX 23 H3A 2 0.657794 0.232925 0.719191 71.00000 -1.20000 H3B 2 0.635168 0.224236 0.764145 71.00000 -1.20000 AFIX 0 C4 1 0.793803 0.194466 0.749463 71.00000 0.05676 0.03843 = 0.06029 0.00246 0.00096 0.00496 AFIX 23 H4A 2 0.793480 0.177493 0.774187 71.00000 -1.20000 H4B 2 0.780748 0.173701 0.726987 71.00000 -1.20000 AFIX 0 C5 1 0.910544 0.219757 0.748845 71.00000 0.05118 0.04109 = 0.05636 -0.00390 0.00462 0.00885 AFIX 23 H5A 2 0.979339 0.203495 0.763387 71.00000 -1.20000 H5B 2 0.928769 0.224586 0.721541 71.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -71 RESI 92 THF O1 4 0.888961 0.256061 0.766027 -71.00000 0.04751 0.04378 = 0.05285 -0.00174 -0.00161 0.01156 C2 1 0.783523 0.274716 0.744463 -71.00000 0.04877 0.04117 = 0.05275 0.00106 -0.00375 0.00819 AFIX 23 H2A 2 0.803440 0.285790 0.718749 -71.00000 -1.20000 H2B 2 0.752874 0.299909 0.759121 -71.00000 -1.20000 AFIX 0 C3 1 0.689735 0.239253 0.738705 -71.00000 0.05294 0.04164 = 0.06012 0.00490 0.00002 0.00613 AFIX 23 H3A 2 0.640156 0.242273 0.712931 -71.00000 -1.20000 H3B 2 0.635158 0.239962 0.759719 -71.00000 -1.20000 AFIX 0 C4 1 0.764509 0.197015 0.740622 -71.00000 0.05481 0.04118 = 0.06129 0.00363 0.00160 0.00358 AFIX 23 H4A 2 0.719720 0.172048 0.751169 -71.00000 -1.20000 H4B 2 0.786821 0.188783 0.714397 -71.00000 -1.20000 AFIX 0 C5 1 0.874994 0.209100 0.767966 -71.00000 0.05161 AFIX 23 H5A 2 0.864399 0.199898 0.795100 -71.00000 -1.20000 H5B 2 0.947964 0.194018 0.759965 -71.00000 -1.20000 AFIX 0 RESI 0 PART 0 RESI 10 THF O1 4 1.235262 0.258782 0.873952 11.00000 0.04879 0.04756 = 0.04697 0.00446 0.00766 0.00931 C2 1 1.323558 0.224350 0.873626 11.00000 0.12141 0.09655 = 0.06612 -0.00996 0.01007 0.06857 AFIX 23 H2A 2 1.374045 0.229177 0.851895 11.00000 -1.20000 H2B 2 1.282528 0.195185 0.869707 11.00000 -1.20000 AFIX 0 C3 1 1.401266 0.225041 0.911784 11.00000 0.04620 0.08244 = 0.09618 0.02194 0.01779 0.01992 AFIX 23 H3A 2 1.486307 0.232868 0.908080 11.00000 -1.20000 H3B 2 1.400862 0.195682 0.924792 11.00000 -1.20000 AFIX 0 C4 1 1.345649 0.260050 0.935859 11.00000 0.05453 0.07464 = 0.07712 0.00177 -0.00947 -0.00228 AFIX 23 H4A 2 1.339738 0.249370 0.962893 11.00000 -1.20000 H4B 2 1.394323 0.287742 0.937100 11.00000 -1.20000 AFIX 0 C5 1 1.221740 0.267388 0.914243 11.00000 0.05728 0.05218 = 0.05385 -0.00675 0.00148 0.01208 AFIX 23 H5A 2 1.161608 0.246829 0.923807 11.00000 -1.20000 H5B 2 1.194350 0.298313 0.917729 11.00000 -1.20000 AFIX 0 HKLF 4 REM MaLu107_ref_a.res in P2(1)/n REM wR2 = 0.120165, GooF = S = 1.04799, Restrained GooF = 1.17150 for all data REM R1 = 0.046178 for 22708 Fo > 4sig(Fo) and 0.048030 for all 23923 data REM 1399 parameters refined using 1509 restraints END WGHT 0.0545 11.8678 REM Highest difference peak 1.014, deepest hole -0.602, 1-sigma level 0.058 Q1 1 0.6159 0.3720 0.4883 11.00000 0.05 1.01 Q2 1 0.1647 0.0128 0.5713 11.00000 0.05 0.72 Q3 1 0.3659 0.0511 0.5964 11.00000 0.05 0.71 Q4 1 0.7880 0.4107 0.5083 11.00000 0.05 0.71 Q5 1 1.2906 0.2818 0.9082 11.00000 0.05 0.67 Q6 1 0.7049 0.3912 0.4833 11.00000 0.05 0.63 Q7 1 0.9953 0.2685 0.8166 11.00000 0.05 0.63 Q8 1 0.6223 0.2824 0.5721 11.00000 0.05 0.62 Q9 1 0.4419 0.3399 0.5476 11.00000 0.05 0.58 Q10 1 0.4596 0.0958 0.6497 11.00000 0.05 0.51 Q11 1 0.8162 0.3351 0.5104 11.00000 0.05 0.50 Q12 1 1.2839 0.2382 0.9371 11.00000 0.05 0.48 Q13 1 0.6206 0.4180 0.5029 11.00000 0.05 0.47 Q14 1 0.1916 0.2586 0.5986 11.00000 0.05 0.47 Q15 1 0.7864 0.2502 0.8504 11.00000 0.05 0.42 Q16 1 0.8052 0.3702 0.4989 11.00000 0.05 0.40 Q17 1 0.6833 0.3429 0.4979 11.00000 0.05 0.40 Q18 1 0.6330 0.3334 0.4812 11.00000 0.05 0.39 Q19 1 0.0456 0.3057 0.6004 11.00000 0.05 0.38 Q20 1 0.4165 0.4362 0.5552 11.00000 0.05 0.36 ; _shelx_res_checksum 66990 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni01 Ni 0.20166(3) 0.25666(2) 0.62632(2) 0.02444(8) Uani 1 1 d . . . . . Ni02 Ni 0.79035(3) 0.24969(2) 0.87919(2) 0.02368(8) Uani 1 1 d . . . . . K004 K 1.03952(4) 0.28780(2) 0.82784(2) 0.03757(11) Uani 1 1 d . . . . . K00B K 0.45086(5) 0.32936(2) 0.57042(2) 0.04694(13) Uani 1 1 d . . . . . S1_1 S 0.64774(4) 0.29950(2) 0.87071(2) 0.02801(10) Uani 1 1 d . . . . . S2_1 S 0.89190(4) 0.30896(2) 0.89954(2) 0.02302(9) Uani 1 1 d . . . . . C3_1 C 0.75610(16) 0.33954(6) 0.88860(5) 0.0221(3) Uani 1 1 d . . . . . C4_1 C 0.73868(15) 0.38364(6) 0.89320(5) 0.0198(3) Uani 1 1 d . . . . . C5_1 C 0.61525(16) 0.40758(6) 0.88779(5) 0.0226(4) Uani 1 1 d . . . . . C6_1 C 0.65252(17) 0.45654(6) 0.89513(6) 0.0247(4) Uani 1 1 d . . . . . H6A_1 H 0.655038 0.472239 0.869855 0.030 Uiso 1 1 calc R U . . . H6B_1 H 0.593017 0.471767 0.910080 0.030 Uiso 1 1 calc R U . . . C7_1 C 0.77966(16) 0.45660(6) 0.91874(5) 0.0220(3) Uani 1 1 d . . . . . N8_1 N 0.83095(13) 0.41388(5) 0.90590(4) 0.0188(3) Uani 1 1 d . . . . . C9_1 C 0.54846(17) 0.40250(7) 0.84627(6) 0.0290(4) Uani 1 1 d . . . . . H9A_1 H 0.603123 0.411019 0.826914 0.043 Uiso 1 1 calc R U . . . H9B_1 H 0.476385 0.421732 0.843435 0.043 Uiso 1 1 calc R U . . . H9C_1 H 0.523226 0.371503 0.841964 0.043 Uiso 1 1 calc R U . . . C10_1 C 0.53173(17) 0.39080(7) 0.91757(6) 0.0273(4) Uani 1 1 d . . . . . H10A_1 H 0.457043 0.408648 0.915448 0.041 Uiso 1 1 calc R U . . . H10B_1 H 0.573981 0.393449 0.944178 0.041 Uiso 1 1 calc R U . . . H10C_1 H 0.510876 0.359598 0.912096 0.041 Uiso 1 1 calc R U . . . C11_1 C 0.76879(17) 0.45697(7) 0.96304(6) 0.0262(4) Uani 1 1 d . . . . . H11A_1 H 0.716505 0.481712 0.969249 0.039 Uiso 1 1 calc R U . . . H11B_1 H 0.849891 0.460564 0.977532 0.039 Uiso 1 1 calc R U . . . H11C_1 H 0.733046 0.428888 0.970602 0.039 Uiso 1 1 calc R U . . . C12_1 C 0.85528(17) 0.49619(6) 0.90833(6) 0.0267(4) Uani 1 1 d . . . . . H12A_1 H 0.860862 0.496333 0.880001 0.040 Uiso 1 1 calc R U . . . H12B_1 H 0.937268 0.494051 0.922476 0.040 Uiso 1 1 calc R U . . . H12C_1 H 0.816447 0.523722 0.915797 0.040 Uiso 1 1 calc R U . . . C13_1 C 0.95312(15) 0.40853(6) 0.89596(5) 0.0189(3) Uani 1 1 d . . . . . C14_1 C 1.04952(16) 0.39934(6) 0.92547(5) 0.0205(3) Uani 1 1 d . . . . . C15_1 C 1.16614(16) 0.39243(6) 0.91451(6) 0.0236(4) Uani 1 1 d . . . . . H15_1 H 1.232236 0.387449 0.934254 0.028 Uiso 1 1 calc R U . . . C16_1 C 1.18744(17) 0.39269(6) 0.87551(6) 0.0251(4) Uani 1 1 d . . . . . H16_1 H 1.266735 0.386746 0.868544 0.030 Uiso 1 1 calc R U . . . C17_1 C 1.09244(17) 0.40166(6) 0.84670(5) 0.0240(4) Uani 1 1 d . . . . . H17_1 H 1.107355 0.401782 0.819946 0.029 Uiso 1 1 calc R U . . . C18_1 C 0.97498(16) 0.41056(6) 0.85620(5) 0.0209(3) Uani 1 1 d . . . . . C19_1 C 1.03052(17) 0.39527(6) 0.96859(5) 0.0230(4) Uani 1 1 d . . . . . H19_1 H 0.940809 0.395303 0.970493 0.028 Uiso 1 1 calc R U . . . C20_1 C 1.08355(19) 0.35202(7) 0.98699(6) 0.0306(4) Uani 1 1 d . . . . . H20A_1 H 1.048601 0.326632 0.971757 0.046 Uiso 1 1 calc R U . . . H20B_1 H 1.063659 0.349741 1.014067 0.046 Uiso 1 1 calc R U . . . H20C_1 H 1.172271 0.352065 0.986904 0.046 Uiso 1 1 calc R U . . . C21_1 C 1.08642(19) 0.43551(7) 0.99168(6) 0.0295(4) Uani 1 1 d . . . . . H21A_1 H 1.174865 0.435669 0.990882 0.044 Uiso 1 1 calc R U . . . H21B_1 H 1.068715 0.433555 1.019005 0.044 Uiso 1 1 calc R U . . . H21C_1 H 1.051328 0.462935 0.979868 0.044 Uiso 1 1 calc R U . . . C22_1 C 0.87557(17) 0.42095(6) 0.82312(5) 0.0239(4) Uani 1 1 d . . . . . H22_1 H 0.801246 0.430224 0.835224 0.029 Uiso 1 1 calc R U . . . C23_1 C 0.84288(18) 0.37942(7) 0.79822(6) 0.0290(4) Uani 1 1 d . . . . . H23A_1 H 0.776861 0.386512 0.777612 0.043 Uiso 1 1 calc R U . . . H23B_1 H 0.816343 0.355758 0.814963 0.043 Uiso 1 1 calc R U . . . H23C_1 H 0.914557 0.369457 0.786166 0.043 Uiso 1 1 calc R U . . . C24_1 C 0.9111(2) 0.45934(7) 0.79718(6) 0.0323(4) Uani 1 1 d . . . . . H24A_1 H 0.980948 0.450424 0.783680 0.048 Uiso 1 1 calc R U . . . H24B_1 H 0.933060 0.485427 0.813570 0.048 Uiso 1 1 calc R U . . . H24C_1 H 0.842090 0.466661 0.777723 0.048 Uiso 1 1 calc R U . . . S1_2 S 0.68672(4) 0.19088(2) 0.86070(2) 0.02709(10) Uani 1 1 d . . . . . C2_2 C 0.82431(16) 0.16179(6) 0.86227(5) 0.0233(4) Uani 1 1 d . . . . . S3_2 S 0.93636(4) 0.20042(2) 0.88072(2) 0.02667(10) Uani 1 1 d . . . . . C4_2 C 0.84201(16) 0.11919(6) 0.85092(5) 0.0212(3) Uani 1 1 d . . . . . C5_2 C 0.96532(17) 0.09712(6) 0.84716(6) 0.0250(4) Uani 1 1 d . . . . . C6_2 C 0.92790(17) 0.04925(7) 0.83509(6) 0.0288(4) Uani 1 1 d . . . . . H6A_2 H 0.978347 0.038205 0.815026 0.035 Uiso 1 1 calc R U . . . H6B_2 H 0.939691 0.029285 0.858154 0.035 Uiso 1 1 calc R U . . . C7_2 C 0.79284(17) 0.05029(6) 0.81836(6) 0.0243(4) Uani 1 1 d . . . . . N8_2 N 0.74743(13) 0.08996(5) 0.83840(4) 0.0209(3) Uani 1 1 d . . . . . C9_2 C 1.05016(18) 0.09636(8) 0.88579(7) 0.0334(4) Uani 1 1 d . . . . . H9A_2 H 1.122239 0.078353 0.882477 0.050 Uiso 1 1 calc R U . . . H9B_2 H 1.006986 0.083494 0.906561 0.050 Uiso 1 1 calc R U . . . H9C_2 H 1.075453 0.126753 0.893014 0.050 Uiso 1 1 calc R U . . . C10_2 C 1.03286(18) 0.12016(7) 0.81608(6) 0.0318(4) Uani 1 1 d . . . . . H10A_2 H 0.980861 0.120554 0.790959 0.048 Uiso 1 1 calc R U . . . H10B_2 H 1.108199 0.103948 0.813045 0.048 Uiso 1 1 calc R U . . . H10C_2 H 1.052701 0.150721 0.824363 0.048 Uiso 1 1 calc R U . . . C11_2 C 0.72591(19) 0.00844(6) 0.82833(7) 0.0312(4) Uani 1 1 d . . . . . H11A_2 H 0.638367 0.012183 0.820543 0.047 Uiso 1 1 calc R U . . . H11B_2 H 0.740191 0.003003 0.856661 0.047 Uiso 1 1 calc R U . . . H11C_2 H 0.755968 -0.016878 0.814231 0.047 Uiso 1 1 calc R U . . . C12_2 C 0.77984(19) 0.05626(7) 0.77355(6) 0.0302(4) Uani 1 1 d . . . . . H12A_2 H 0.825620 0.032867 0.761762 0.045 Uiso 1 1 calc R U . . . H12B_2 H 0.812009 0.085386 0.767135 0.045 Uiso 1 1 calc R U . . . H12C_2 H 0.693599 0.054341 0.763185 0.045 Uiso 1 1 calc R U . . . C13_2 C 0.63315(16) 0.09054(6) 0.85506(6) 0.0223(4) Uani 1 1 d . . . . . C14_2 C 0.63232(18) 0.08033(7) 0.89508(6) 0.0285(4) Uani 1 1 d . . . . . C15_2 C 0.5225(2) 0.08285(8) 0.91142(7) 0.0374(5) Uani 1 1 d . . . . . H15_2 H 0.521317 0.076896 0.938594 0.045 Uiso 1 1 calc R U . . . C16_2 C 0.4151(2) 0.09387(8) 0.88871(7) 0.0393(5) Uani 1 1 d . . . . . H16_2 H 0.340798 0.095327 0.900207 0.047 Uiso 1 1 calc R U . . . C17_2 C 0.41650(18) 0.10270(7) 0.84943(7) 0.0343(5) Uani 1 1 d . . . . . H17_2 H 0.342176 0.109677 0.833916 0.041 Uiso 1 1 calc R U . . . C18_2 C 0.52483(17) 0.10167(6) 0.83166(6) 0.0256(4) Uani 1 1 d . . . . . C19_2 C 0.7462(2) 0.06739(8) 0.92173(6) 0.0362(5) Uani 1 1 d . . . . . H19_2 H 0.813212 0.062576 0.904840 0.043 Uiso 1 1 calc R U . . . C20_2 C 0.7284(3) 0.02392(10) 0.94373(8) 0.0506(6) Uani 1 1 d . . . . . H20A_2 H 0.699336 0.000749 0.924883 0.076 Uiso 1 1 calc R U . . . H20B_2 H 0.668324 0.028500 0.962325 0.076 Uiso 1 1 calc R U . . . H20C_2 H 0.806204 0.014739 0.958046 0.076 Uiso 1 1 calc R U . . . C21_2 C 0.7856(2) 0.10493(10) 0.95051(7) 0.0471(6) Uani 1 1 d . . . . . H21A_2 H 0.804890 0.131473 0.935848 0.071 Uiso 1 1 calc R U . . . H21B_2 H 0.857879 0.095662 0.967816 0.071 Uiso 1 1 calc R U . . . H21C_2 H 0.719238 0.111688 0.966306 0.071 Uiso 1 1 calc R U . . . C22_2 C 0.51981(18) 0.11307(7) 0.78854(6) 0.0294(4) Uani 1 1 d . . . . . H22_2 H 0.605418 0.115419 0.781837 0.035 Uiso 1 1 calc R U . . . C23_2 C 0.4558(2) 0.07590(7) 0.76330(7) 0.0354(5) Uani 1 1 d . . . . . H23A_2 H 0.464393 0.081474 0.735573 0.053 Uiso 1 1 calc R U . . . H23B_2 H 0.369190 0.075280 0.767076 0.053 Uiso 1 1 calc R U . . . H23C_2 H 0.493136 0.047255 0.771138 0.053 Uiso 1 1 calc R U . . . C24_2 C 0.4565(2) 0.15754(7) 0.77884(8) 0.0401(5) Uani 1 1 d . . . . . H24A_2 H 0.459800 0.164535 0.751056 0.060 Uiso 1 1 calc R U . . . H24B_2 H 0.497888 0.180973 0.795121 0.060 Uiso 1 1 calc R U . . . H24C_2 H 0.371254 0.155625 0.784115 0.060 Uiso 1 1 calc R U . . . S1_3 S 0.10470(4) 0.19415(2) 0.61538(2) 0.02579(10) Uani 1 1 d . . . . . C2_3 C 0.24610(16) 0.16735(6) 0.61963(6) 0.0234(4) Uani 1 1 d . . . . . S3_3 S 0.35227(4) 0.21071(2) 0.62701(2) 0.03068(11) Uani 1 1 d . . . . . C4_3 C 0.27405(16) 0.12310(6) 0.61887(5) 0.0225(4) Uani 1 1 d . . . . . C5_3 C 0.40438(17) 0.10473(7) 0.62286(6) 0.0271(4) Uani 1 1 d . . . . . C6_3 C 0.38231(19) 0.05512(7) 0.62979(6) 0.0316(4) Uani 1 1 d . . . . . H6A_3 H 0.389932 0.048704 0.658284 0.038 Uiso 1 1 calc R U . . . H6B_3 H 0.443049 0.036985 0.617759 0.038 Uiso 1 1 calc R U . . . C7_3 C 0.25253(18) 0.04395(7) 0.61084(7) 0.0297(4) Uani 1 1 d . . . . . N8_3 N 0.19237(13) 0.08825(5) 0.61359(5) 0.0225(3) Uani 1 1 d . . . . . C9_3 C 0.48627(19) 0.12284(8) 0.65903(6) 0.0355(5) Uani 1 1 d . . . . . H9A_3 H 0.553888 0.102210 0.666036 0.053 Uiso 1 1 calc R U . . . H9B_3 H 0.438004 0.125799 0.681203 0.053 Uiso 1 1 calc R U . . . H9C_3 H 0.518705 0.151965 0.652746 0.053 Uiso 1 1 calc R U . . . C10_3 C 0.46577(18) 0.11500(8) 0.58581(6) 0.0321(4) Uani 1 1 d . . . . . H10A_3 H 0.414695 0.103823 0.562658 0.048 Uiso 1 1 calc R U . . . H10B_3 H 0.545708 0.100518 0.587705 0.048 Uiso 1 1 calc R U . . . H10C_3 H 0.476038 0.147191 0.583429 0.048 Uiso 1 1 calc R U . . . C11_3 C 0.1967(2) 0.00844(7) 0.63480(9) 0.0463(6) Uani 1 1 d . . . . . H11A_3 H 0.109780 0.005468 0.625651 0.069 Uiso 1 1 calc R U . . . H11B_3 H 0.206650 0.016947 0.662566 0.069 Uiso 1 1 calc R U . . . H11C_3 H 0.237763 -0.019991 0.631621 0.069 Uiso 1 1 calc R U . . . C12_3 C 0.2523(2) 0.02831(9) 0.56889(8) 0.0472(6) Uani 1 1 d . . . . . H12A_3 H 0.169715 0.019120 0.558574 0.071 Uiso 1 1 calc R U . . . H12B_3 H 0.308060 0.003086 0.568098 0.071 Uiso 1 1 calc R U . . . H12C_3 H 0.278894 0.052608 0.552834 0.071 Uiso 1 1 calc R U . . . C13_3 C 0.06527(15) 0.09263(6) 0.61816(5) 0.0202(3) Uani 1 1 d . . . . . C14_3 C 0.03013(16) 0.09381(6) 0.65641(5) 0.0227(4) Uani 1 1 d . . . . . C15_3 C -0.09335(17) 0.09798(7) 0.66060(6) 0.0277(4) Uani 1 1 d . . . . . H15_3 H -0.118684 0.099013 0.686164 0.033 Uiso 1 1 calc R U . . . C16_3 C -0.17984(18) 0.10066(8) 0.62817(6) 0.0319(4) Uani 1 1 d . . . . . H16_3 H -0.263771 0.103129 0.631576 0.038 Uiso 1 1 calc R U . . . C17_3 C -0.14397(17) 0.09972(7) 0.59078(6) 0.0283(4) Uani 1 1 d . . . . . H17_3 H -0.203889 0.101575 0.568678 0.034 Uiso 1 1 calc R U . . . C18_3 C -0.02134(16) 0.09611(6) 0.58500(6) 0.0229(4) Uani 1 1 d . . . . . C19_3 C 0.01319(18) 0.09831(6) 0.54329(6) 0.0266(4) Uani 1 1 d . . . . . H19_3 H 0.104035 0.096902 0.544577 0.032 Uiso 1 1 calc R U . . . C20_3 C -0.0402(2) 0.05867(7) 0.51890(6) 0.0330(4) Uani 1 1 d . . . . . H20A_3 H -0.129243 0.061040 0.515119 0.050 Uiso 1 1 calc R U . . . H20B_3 H -0.016680 0.030944 0.532724 0.050 Uiso 1 1 calc R U . . . H20C_3 H -0.008669 0.058721 0.493290 0.050 Uiso 1 1 calc R U . . . C21_3 C -0.0295(2) 0.14216(7) 0.52350(6) 0.0354(5) Uani 1 1 d . . . . . H21A_3 H -0.002835 0.143510 0.497204 0.053 Uiso 1 1 calc R U . . . H21B_3 H 0.005681 0.167147 0.539238 0.053 Uiso 1 1 calc R U . . . H21C_3 H -0.118631 0.143855 0.521399 0.053 Uiso 1 1 calc R U . . . C22_3 C 0.12077(17) 0.09264(7) 0.69316(6) 0.0262(4) Uani 1 1 d . . . . . H22_3 H 0.202912 0.085634 0.685088 0.031 Uiso 1 1 calc R U . . . C23_3 C 0.1282(2) 0.13817(7) 0.71337(6) 0.0348(5) Uani 1 1 d . . . . . H23A_3 H 0.154431 0.160542 0.695319 0.052 Uiso 1 1 calc R U . . . H23B_3 H 0.187061 0.136840 0.736959 0.052 Uiso 1 1 calc R U . . . H23C_3 H 0.047817 0.146217 0.720733 0.052 Uiso 1 1 calc R U . . . C24_3 C 0.0888(2) 0.05655(8) 0.72187(6) 0.0342(5) Uani 1 1 d . . . . . H24A_3 H 0.078759 0.028026 0.708102 0.051 Uiso 1 1 calc R U . . . H24B_3 H 0.012742 0.064429 0.732386 0.051 Uiso 1 1 calc R U . . . H24C_3 H 0.154625 0.054136 0.743466 0.051 Uiso 1 1 calc R U . . . S1_4 S 0.05263(4) 0.30394(2) 0.62780(2) 0.02974(11) Uani 1 1 d . . . . . C2_4 C 0.16300(17) 0.34453(6) 0.64324(6) 0.0247(4) Uani 1 1 d . . . . . S3_4 S 0.30408(4) 0.31705(2) 0.64240(2) 0.02714(10) Uani 1 1 d . . . . . C4_4 C 0.14586(16) 0.38628(6) 0.65575(5) 0.0223(4) Uani 1 1 d . . . . . C5_4 C 0.02329(17) 0.40626(7) 0.66400(6) 0.0257(4) Uani 1 1 d . . . . . C6_4 C 0.06007(17) 0.45410(6) 0.67665(6) 0.0256(4) Uani 1 1 d . . . . . H6A_4 H 0.040169 0.474881 0.654466 0.031 Uiso 1 1 calc R U . . . H6B_4 H 0.015255 0.463589 0.698668 0.031 Uiso 1 1 calc R U . . . C7_4 C 0.19798(17) 0.45431(6) 0.68948(5) 0.0229(4) Uani 1 1 d . . . . . N8_4 N 0.24097(14) 0.41656(5) 0.66652(4) 0.0207(3) Uani 1 1 d . . . . . C9_4 C -0.03128(18) 0.38099(7) 0.69678(6) 0.0318(4) Uani 1 1 d . . . . . H9A_4 H -0.105012 0.396264 0.703089 0.048 Uiso 1 1 calc R U . . . H9B_4 H 0.028349 0.379898 0.720196 0.048 Uiso 1 1 calc R U . . . H9C_4 H -0.052035 0.350674 0.687980 0.048 Uiso 1 1 calc R U . . . C10_4 C -0.07215(19) 0.40699(7) 0.62768(7) 0.0334(4) Uani 1 1 d . . . . . H10A_4 H -0.038315 0.422265 0.606098 0.050 Uiso 1 1 calc R U . . . H10B_4 H -0.145146 0.422729 0.634014 0.050 Uiso 1 1 calc R U . . . H10C_4 H -0.093777 0.376453 0.619795 0.050 Uiso 1 1 calc R U . . . C11_4 C 0.22362(18) 0.44609(7) 0.73397(6) 0.0274(4) Uani 1 1 d . . . . . H11A_4 H 0.194519 0.416441 0.740185 0.041 Uiso 1 1 calc R U . . . H11B_4 H 0.181166 0.468526 0.748075 0.041 Uiso 1 1 calc R U . . . H11C_4 H 0.311491 0.448082 0.741959 0.041 Uiso 1 1 calc R U . . . C12_4 C 0.25532(19) 0.49821(6) 0.67911(6) 0.0281(4) Uani 1 1 d . . . . . H12A_4 H 0.237925 0.503594 0.650841 0.042 Uiso 1 1 calc R U . . . H12B_4 H 0.343705 0.496847 0.686254 0.042 Uiso 1 1 calc R U . . . H12C_4 H 0.221206 0.522426 0.693563 0.042 Uiso 1 1 calc R U . . . C13_4 C 0.34488(17) 0.42017(6) 0.64506(5) 0.0219(3) Uani 1 1 d . . . . . C14_4 C 0.46256(17) 0.41117(6) 0.66396(6) 0.0247(4) Uani 1 1 d . . . . . C15_4 C 0.56267(18) 0.41547(7) 0.64265(7) 0.0313(4) Uani 1 1 d . . . . . H15_4 H 0.642159 0.409676 0.655264 0.038 Uiso 1 1 calc R U . . . C16_4 C 0.5485(2) 0.42794(8) 0.60368(7) 0.0383(5) Uani 1 1 d . . . . . H16_4 H 0.619654 0.441547 0.592502 0.046 Uiso 1 1 calc R U . . . C17_4 C 0.4324(2) 0.43634(8) 0.58508(6) 0.0356(5) Uani 1 1 d . . . . . H17_4 H 0.426050 0.455969 0.561401 0.043 Uiso 1 1 calc R U . . . C18_4 C 0.32979(19) 0.43300(7) 0.60518(6) 0.0275(4) Uani 1 1 d . . . . . C19_4 C 0.48480(17) 0.39700(7) 0.70657(6) 0.0276(4) Uani 1 1 d . . . . . H19_4 H 0.403916 0.390787 0.715930 0.033 Uiso 1 1 calc R U . . . C20_4 C 0.5620(2) 0.35478(8) 0.71226(8) 0.0384(5) Uani 1 1 d . . . . . H20A_4 H 0.521130 0.330547 0.696857 0.058 Uiso 1 1 calc R U . . . H20B_4 H 0.572045 0.346607 0.740107 0.058 Uiso 1 1 calc R U . . . H20C_4 H 0.642124 0.360133 0.703461 0.058 Uiso 1 1 calc R U . . . C21_4 C 0.54628(19) 0.43443(7) 0.73205(6) 0.0323(4) Uani 1 1 d . . . . . H21A_4 H 0.629904 0.438531 0.725700 0.048 Uiso 1 1 calc R U . . . H21B_4 H 0.547723 0.426554 0.759834 0.048 Uiso 1 1 calc R U . . . H21C_4 H 0.500421 0.462084 0.726867 0.048 Uiso 1 1 calc R U . . . C22_4 C 0.2062(2) 0.44327(8) 0.58313(6) 0.0338(5) Uani 1 1 d . . . . . H22_4 H 0.146361 0.445516 0.602896 0.041 Uiso 1 1 calc R U . . . C23_4 C 0.1644(2) 0.40532(9) 0.55502(7) 0.0438(6) Uani 1 1 d . . . . . H23A_4 H 0.083859 0.412278 0.541394 0.066 Uiso 1 1 calc R U . . . H23B_4 H 0.159931 0.377704 0.569935 0.066 Uiso 1 1 calc R U . . . H23C_4 H 0.222842 0.401692 0.535736 0.066 Uiso 1 1 calc R U . . . C24_4 C 0.2043(3) 0.48763(9) 0.56106(7) 0.0473(6) Uani 1 1 d . . . . . H24A_4 H 0.257000 0.485592 0.539965 0.071 Uiso 1 1 calc R U . . . H24B_4 H 0.233871 0.511319 0.579307 0.071 Uiso 1 1 calc R U . . . H24C_4 H 0.120732 0.494329 0.549810 0.071 Uiso 1 1 calc R U . . . O1_51 O 0.6226(3) 0.35705(16) 0.52554(11) 0.0558(8) Uani 0.564(3) 1 d D U P A 1 C2_51 C 0.7465(4) 0.3660(2) 0.53933(11) 0.0660(9) Uani 0.564(3) 1 d D U P A 1 H2A_51 H 0.772554 0.347573 0.562718 0.079 Uiso 0.564(3) 1 calc R U P A 1 H2B_51 H 0.756744 0.397656 0.546740 0.079 Uiso 0.564(3) 1 calc R U P A 1 C3_51 C 0.8212(3) 0.3552(2) 0.50717(13) 0.0674(10) Uani 0.564(3) 1 d D U P A 1 H3A_51 H 0.853374 0.324505 0.509802 0.081 Uiso 0.564(3) 1 calc R U P A 1 H3B_51 H 0.890138 0.376152 0.506877 0.081 Uiso 0.564(3) 1 calc R U P A 1 C4_51 C 0.7320(4) 0.3601(2) 0.47057(10) 0.0691(11) Uani 0.564(3) 1 d D U P A 1 H4A_51 H 0.730797 0.390918 0.460553 0.083 Uiso 0.564(3) 1 calc R U P A 1 H4B_51 H 0.752444 0.339607 0.449649 0.083 Uiso 0.564(3) 1 calc R U P A 1 C5_51 C 0.6128(4) 0.3480(2) 0.48453(11) 0.0605(10) Uani 0.564(3) 1 d D U P A 1 H5A_51 H 0.546167 0.365733 0.470491 0.073 Uiso 0.564(3) 1 calc R U P A 1 H5B_51 H 0.595027 0.316091 0.479604 0.073 Uiso 0.564(3) 1 calc R U P A 1 O1_52 O 0.5950(7) 0.3688(3) 0.5184(3) 0.0604(11) Uani 0.239(2) 1 d D U P A 2 C2_52 C 0.6990(9) 0.3970(3) 0.5213(3) 0.0668(12) Uiso 0.239(2) 1 d D U P A 2 H2A_52 H 0.753099 0.390268 0.545641 0.080 Uiso 0.239(2) 1 calc R U P A 2 H2B_52 H 0.673603 0.428489 0.522190 0.080 Uiso 0.239(2) 1 calc R U P A 2 C3_52 C 0.7639(9) 0.3889(3) 0.4864(3) 0.0659(12) Uani 0.239(2) 1 d D U P A 2 H3A_52 H 0.853221 0.391406 0.493004 0.079 Uiso 0.239(2) 1 calc R U P A 2 H3B_52 H 0.737156 0.410008 0.465005 0.079 Uiso 0.239(2) 1 calc R U P A 2 C4_52 C 0.7276(10) 0.3417(3) 0.4748(3) 0.0630(13) Uani 0.239(2) 1 d D U P A 2 H4A_52 H 0.726798 0.337171 0.446196 0.076 Uiso 0.239(2) 1 calc R U P A 2 H4B_52 H 0.783466 0.319898 0.488932 0.076 Uiso 0.239(2) 1 calc R U P A 2 C5_52 C 0.6020(10) 0.3381(4) 0.4870(4) 0.0599(12) Uani 0.239(2) 1 d D U P A 2 H5A_52 H 0.540276 0.345443 0.464714 0.072 Uiso 0.239(2) 1 calc R U P A 2 H5B_52 H 0.586812 0.307492 0.495838 0.072 Uiso 0.239(2) 1 calc R U P A 2 O1_53 O 0.6282(9) 0.3378(3) 0.5253(3) 0.0591(12) Uiso 0.197(2) 1 d D U P A 3 C2_53 C 0.5692(7) 0.3769(4) 0.5094(5) 0.0607(14) Uiso 0.197(2) 1 d D U P A 3 H2A_53 H 0.514960 0.388925 0.528000 0.073 Uiso 0.197(2) 1 calc R U P A 3 H2B_53 H 0.518987 0.369837 0.484441 0.073 Uiso 0.197(2) 1 calc R U P A 3 C3_53 C 0.6632(10) 0.4101(3) 0.5025(5) 0.0648(14) Uiso 0.197(2) 1 d D U P A 3 H3A_53 H 0.654764 0.437068 0.518594 0.078 Uiso 0.197(2) 1 calc R U P A 3 H3B_53 H 0.656147 0.418802 0.474512 0.078 Uiso 0.197(2) 1 calc R U P A 3 C4_53 C 0.7837(8) 0.3875(4) 0.5145(4) 0.0676(13) Uiso 0.197(2) 1 d D U P A 3 H4A_53 H 0.821261 0.377248 0.491188 0.081 Uiso 0.197(2) 1 calc R U P A 3 H4B_53 H 0.841005 0.407827 0.529972 0.081 Uiso 0.197(2) 1 calc R U P A 3 C5_53 C 0.7513(9) 0.3490(4) 0.5389(4) 0.0622(14) Uiso 0.197(2) 1 d D U P A 3 H5A_53 H 0.805825 0.323459 0.535631 0.075 Uiso 0.197(2) 1 calc R U P A 3 H5B_53 H 0.758731 0.357237 0.567027 0.075 Uiso 0.197(2) 1 calc R U P A 3 O1_61 O 0.6673(5) 0.28538(17) 0.59495(18) 0.0613(11) Uani 0.462(5) 1 d D U P A 1 C2_61 C 0.6997(11) 0.2698(3) 0.63402(15) 0.0625(11) Uani 0.462(5) 1 d D U P A 1 H2A_61 H 0.626361 0.268048 0.648119 0.075 Uiso 0.462(5) 1 calc R U P A 1 H2B_61 H 0.758460 0.290453 0.648423 0.075 Uiso 0.462(5) 1 calc R U P A 1 C3_61 C 0.7553(9) 0.2251(2) 0.63184(17) 0.0600(12) Uani 0.462(5) 1 d D U P A 1 H3A_61 H 0.708528 0.202677 0.645045 0.072 Uiso 0.462(5) 1 calc R U P A 1 H3B_61 H 0.840581 0.225192 0.644374 0.072 Uiso 0.462(5) 1 calc R U P A 1 C4_61 C 0.7505(7) 0.21531(15) 0.5884(2) 0.0589(12) Uani 0.462(5) 1 d D U P A 1 H4A_61 H 0.825761 0.200253 0.582276 0.071 Uiso 0.462(5) 1 calc R U P A 1 H4B_61 H 0.679279 0.196534 0.579309 0.071 Uiso 0.462(5) 1 calc R U P A 1 C5_61 C 0.7391(5) 0.26069(17) 0.57024(14) 0.0556(11) Uani 0.462(5) 1 d D U P A 1 H5A_61 H 0.820232 0.274503 0.569717 0.067 Uiso 0.462(5) 1 calc R U P A 1 H5B_61 H 0.697947 0.259117 0.543084 0.067 Uiso 0.462(5) 1 calc R U P A 1 O1_62 O 0.6288(4) 0.27561(15) 0.59326(15) 0.0563(9) Uani 0.538(5) 1 d D U P A 2 C2_62 C 0.6872(9) 0.2703(3) 0.63221(14) 0.0638(11) Uani 0.538(5) 1 d D U P A 2 H2A_62 H 0.625841 0.263609 0.650354 0.077 Uiso 0.538(5) 1 calc R U P A 2 H2B_62 H 0.730093 0.297969 0.641063 0.077 Uiso 0.538(5) 1 calc R U P A 2 C3_62 C 0.7756(6) 0.2331(2) 0.63232(15) 0.0618(12) Uani 0.538(5) 1 d D U P A 2 H3A_62 H 0.743672 0.205927 0.643890 0.074 Uiso 0.538(5) 1 calc R U P A 2 H3B_62 H 0.854580 0.241050 0.647263 0.074 Uiso 0.538(5) 1 calc R U P A 2 C4_62 C 0.7893(4) 0.2263(2) 0.58924(17) 0.0589(11) Uani 0.538(5) 1 d D U P A 2 H4A_62 H 0.854457 0.245392 0.580734 0.071 Uiso 0.538(5) 1 calc R U P A 2 H4B_62 H 0.807219 0.194856 0.583562 0.071 Uiso 0.538(5) 1 calc R U P A 2 C5_62 C 0.6661(4) 0.23987(17) 0.56995(13) 0.0591(10) Uani 0.538(5) 1 d D U P A 2 H5A_62 H 0.671170 0.249747 0.542639 0.071 Uiso 0.538(5) 1 calc R U P A 2 H5B_62 H 0.607852 0.214816 0.569581 0.071 Uiso 0.538(5) 1 calc R U P A 2 O1_71 O 0.3131(6) 0.2932(2) 0.5130(3) 0.0613(11) Uani 0.407(7) 1 d D U P A 1 C2_71 C 0.1853(6) 0.2880(2) 0.5134(3) 0.0612(12) Uani 0.407(7) 1 d D U P A 1 H2A_71 H 0.140922 0.307919 0.493759 0.073 Uiso 0.407(7) 1 calc R U P A 1 H2B_71 H 0.162103 0.295888 0.539639 0.073 Uiso 0.407(7) 1 calc R U P A 1 C3_71 C 0.1527(6) 0.2412(2) 0.5042(3) 0.0665(12) Uani 0.407(7) 1 d D U P A 1 H3A_71 H 0.095321 0.239275 0.479919 0.080 Uiso 0.407(7) 1 calc R U P A 1 H3B_71 H 0.114385 0.227383 0.525977 0.080 Uiso 0.407(7) 1 calc R U P A 1 C4_71 C 0.2714(7) 0.2184(2) 0.4988(3) 0.0684(12) Uani 0.407(7) 1 d D U P A 1 H4A_71 H 0.301203 0.200702 0.522267 0.082 Uiso 0.407(7) 1 calc R U P A 1 H4B_71 H 0.261948 0.198575 0.475583 0.082 Uiso 0.407(7) 1 calc R U P A 1 C5_71 C 0.3566(6) 0.2559(3) 0.4929(3) 0.0690(12) Uani 0.407(7) 1 d D U P A 1 H5A_71 H 0.440694 0.248269 0.503980 0.083 Uiso 0.407(7) 1 calc R U P A 1 H5B_71 H 0.356360 0.262507 0.464640 0.083 Uiso 0.407(7) 1 calc R U P A 1 O1_72 O 0.3275(4) 0.28356(14) 0.51376(19) 0.0607(9) Uani 0.593(7) 1 d D U P A 2 C2_72 C 0.2046(5) 0.28369(15) 0.4960(2) 0.0734(11) Uani 0.593(7) 1 d D U P A 2 H2A_72 H 0.198148 0.300874 0.471247 0.088 Uiso 0.593(7) 1 calc R U P A 2 H2B_72 H 0.151327 0.297786 0.513838 0.088 Uiso 0.593(7) 1 calc R U P A 2 C3_72 C 0.1659(4) 0.23721(17) 0.48792(19) 0.0660(11) Uani 0.593(7) 1 d D U P A 2 H3A_72 H 0.150557 0.231849 0.459304 0.079 Uiso 0.593(7) 1 calc R U P A 2 H3B_72 H 0.090581 0.230487 0.499977 0.079 Uiso 0.593(7) 1 calc R U P A 2 C4_72 C 0.2705(5) 0.20898(14) 0.5060(2) 0.0661(11) Uani 0.593(7) 1 d D U P A 2 H4A_72 H 0.255035 0.197925 0.532203 0.079 Uiso 0.593(7) 1 calc R U P A 2 H4B_72 H 0.284523 0.183333 0.489009 0.079 Uiso 0.593(7) 1 calc R U P A 2 C5_72 C 0.3766(4) 0.24026(17) 0.50915(18) 0.0610(10) Uani 0.593(7) 1 d D U P A 2 H5A_72 H 0.435695 0.232582 0.532055 0.073 Uiso 0.593(7) 1 calc R U P A 2 H5B_72 H 0.418736 0.238876 0.485159 0.073 Uiso 0.593(7) 1 calc R U P A 2 O1_8 O 1.18660(14) 0.31869(5) 0.77617(5) 0.0425(4) Uani 1 1 d D . . . . C2_8 C 1.1737(2) 0.29407(8) 0.74023(6) 0.0530(7) Uani 1 1 d D . . . . H2A_8 H 1.190865 0.313093 0.717941 0.064 Uiso 1 1 calc R U . . . H2B_8 H 1.090238 0.281853 0.734767 0.064 Uiso 1 1 calc R U . . . C3_8 C 1.2653(3) 0.25763(7) 0.74680(8) 0.0592(8) Uani 1 1 d D . . . . H3A_8 H 1.290178 0.246736 0.721645 0.071 Uiso 1 1 calc R U . . . H3B_8 H 1.232998 0.232450 0.761082 0.071 Uiso 1 1 calc R U . . . C4_8 C 1.3702(2) 0.28007(9) 0.77136(10) 0.0673(9) Uani 1 1 d D . . . . H4A_8 H 1.407935 0.259714 0.791925 0.081 Uiso 1 1 calc R U . . . H4B_8 H 1.433227 0.289695 0.754776 0.081 Uiso 1 1 calc R U . . . C5_8 C 1.31409(18) 0.31934(8) 0.78935(7) 0.0470(6) Uani 1 1 d D . . . . H5A_8 H 1.327383 0.317454 0.818345 0.056 Uiso 1 1 calc R U . . . H5B_8 H 1.351270 0.347230 0.781051 0.056 Uiso 1 1 calc R U . . . O1_91 O 0.8904(3) 0.26116(10) 0.76754(17) 0.0462(7) Uani 0.699(6) 1 d D U P B 1 C2_91 C 0.7648(3) 0.27191(11) 0.75827(16) 0.0532(9) Uani 0.699(6) 1 d D U P B 1 H2A_91 H 0.754713 0.293794 0.736592 0.064 Uiso 0.699(6) 1 calc R U P B 1 H2B_91 H 0.732341 0.285085 0.781440 0.064 Uiso 0.699(6) 1 calc R U P B 1 C3_91 C 0.6979(3) 0.23052(13) 0.74642(16) 0.0502(9) Uani 0.699(6) 1 d D U P B 1 H3A_91 H 0.657794 0.232925 0.719191 0.060 Uiso 0.699(6) 1 calc R U P B 1 H3B_91 H 0.635168 0.224236 0.764145 0.060 Uiso 0.699(6) 1 calc R U P B 1 C4_91 C 0.7938(3) 0.19447(10) 0.74946(16) 0.0523(9) Uani 0.699(6) 1 d D U P B 1 H4A_91 H 0.793480 0.177493 0.774187 0.063 Uiso 0.699(6) 1 calc R U P B 1 H4B_91 H 0.780748 0.173701 0.726987 0.063 Uiso 0.699(6) 1 calc R U P B 1 C5_91 C 0.9105(3) 0.21976(11) 0.74884(12) 0.0497(8) Uani 0.699(6) 1 d D U P B 1 H5A_91 H 0.979339 0.203495 0.763387 0.060 Uiso 0.699(6) 1 calc R U P B 1 H5B_91 H 0.928769 0.224586 0.721541 0.060 Uiso 0.699(6) 1 calc R U P B 1 O1_92 O 0.8890(8) 0.2561(2) 0.7660(4) 0.0486(12) Uani 0.301(6) 1 d D U P B 2 C2_92 C 0.7835(9) 0.2747(2) 0.7445(3) 0.0483(12) Uani 0.301(6) 1 d D U P B 2 H2A_92 H 0.803440 0.285790 0.718749 0.058 Uiso 0.301(6) 1 calc R U P B 2 H2B_92 H 0.752874 0.299909 0.759121 0.058 Uiso 0.301(6) 1 calc R U P B 2 C3_92 C 0.6897(6) 0.2393(3) 0.7387(4) 0.0520(13) Uani 0.301(6) 1 d D U P B 2 H3A_92 H 0.640156 0.242273 0.712931 0.062 Uiso 0.301(6) 1 calc R U P B 2 H3B_92 H 0.635158 0.239962 0.759719 0.062 Uiso 0.301(6) 1 calc R U P B 2 C4_92 C 0.7645(9) 0.1970(2) 0.7406(3) 0.0528(13) Uani 0.301(6) 1 d D U P B 2 H4A_92 H 0.719720 0.172048 0.751169 0.063 Uiso 0.301(6) 1 calc R U P B 2 H4B_92 H 0.786821 0.188783 0.714397 0.063 Uiso 0.301(6) 1 calc R U P B 2 C5_92 C 0.8750(7) 0.2091(2) 0.7680(3) 0.0516(12) Uiso 0.301(6) 1 d D U P B 2 H5A_92 H 0.864399 0.199898 0.795100 0.062 Uiso 0.301(6) 1 calc R U P B 2 H5B_92 H 0.947964 0.194018 0.759965 0.062 Uiso 0.301(6) 1 calc R U P B 2 O1_10 O 1.23526(16) 0.25878(6) 0.87395(5) 0.0476(4) Uani 1 1 d D . . . . C2_10 C 1.3236(4) 0.22435(13) 0.87363(8) 0.0947(15) Uani 1 1 d D . . . . H2A_10 H 1.374045 0.229177 0.851895 0.114 Uiso 1 1 calc R U . . . H2B_10 H 1.282528 0.195185 0.869707 0.114 Uiso 1 1 calc R U . . . C3_10 C 1.4013(2) 0.22504(11) 0.91178(9) 0.0742(10) Uani 1 1 d D . . . . H3A_10 H 1.486307 0.232868 0.908080 0.089 Uiso 1 1 calc R U . . . H3B_10 H 1.400862 0.195682 0.924792 0.089 Uiso 1 1 calc R U . . . C4_10 C 1.3456(2) 0.26005(11) 0.93586(8) 0.0700(9) Uani 1 1 d D . . . . H4A_10 H 1.339738 0.249370 0.962893 0.084 Uiso 1 1 calc R U . . . H4B_10 H 1.394323 0.287742 0.937100 0.084 Uiso 1 1 calc R U . . . C5_10 C 1.2217(2) 0.26739(10) 0.91424(6) 0.0548(7) Uani 1 1 d D . . . . H5A_10 H 1.161608 0.246829 0.923807 0.066 Uiso 1 1 calc R U . . . H5B_10 H 1.194350 0.298313 0.917729 0.066 Uiso 1 1 calc R U . . . 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 Ni01 0.02454(16) 0.01977(16) 0.02942(17) -0.00484(12) 0.00477(13) -0.00159(12) Ni02 0.02244(16) 0.01918(16) 0.02941(17) -0.00676(12) 0.00280(13) -0.00311(12) K004 0.0341(2) 0.0478(3) 0.0324(2) 0.0027(2) 0.01051(18) 0.0047(2) K00B 0.0426(3) 0.0541(3) 0.0469(3) -0.0102(2) 0.0178(2) 0.0010(2) S1_1 0.0214(2) 0.0227(2) 0.0391(3) -0.00802(18) 0.00007(18) -0.00417(17) S2_1 0.0207(2) 0.0195(2) 0.0285(2) -0.00471(16) 0.00124(16) -0.00205(16) C3_1 0.0206(8) 0.0231(9) 0.0227(8) -0.0030(7) 0.0032(7) -0.0037(7) C4_1 0.0177(8) 0.0239(9) 0.0180(8) -0.0016(6) 0.0036(6) -0.0038(7) C5_1 0.0183(8) 0.0253(9) 0.0247(9) -0.0018(7) 0.0042(7) -0.0015(7) C6_1 0.0212(9) 0.0242(9) 0.0291(9) -0.0009(7) 0.0043(7) 0.0010(7) C7_1 0.0212(8) 0.0191(8) 0.0262(9) -0.0031(7) 0.0058(7) -0.0006(7) N8_1 0.0165(7) 0.0190(7) 0.0216(7) -0.0031(6) 0.0048(5) -0.0025(5) C9_1 0.0216(9) 0.0369(11) 0.0274(10) -0.0020(8) -0.0018(7) 0.0008(8) C10_1 0.0207(9) 0.0315(10) 0.0308(10) -0.0032(8) 0.0070(7) -0.0043(7) C11_1 0.0243(9) 0.0276(9) 0.0275(9) -0.0075(7) 0.0064(7) -0.0015(7) C12_1 0.0247(9) 0.0203(9) 0.0358(10) -0.0006(7) 0.0063(8) -0.0024(7) C13_1 0.0166(8) 0.0176(8) 0.0229(8) -0.0024(6) 0.0039(6) -0.0023(6) C14_1 0.0205(8) 0.0194(8) 0.0217(8) -0.0032(6) 0.0023(7) -0.0040(6) C15_1 0.0183(8) 0.0252(9) 0.0267(9) -0.0023(7) -0.0002(7) -0.0023(7) C16_1 0.0182(8) 0.0265(9) 0.0313(10) -0.0037(7) 0.0062(7) -0.0023(7) C17_1 0.0227(9) 0.0272(9) 0.0230(9) -0.0019(7) 0.0076(7) -0.0027(7) C18_1 0.0191(8) 0.0214(8) 0.0227(9) -0.0008(7) 0.0038(7) -0.0029(6) C19_1 0.0219(8) 0.0258(9) 0.0210(8) -0.0011(7) 0.0007(7) -0.0033(7) C20_1 0.0339(10) 0.0326(10) 0.0247(9) 0.0023(8) 0.0002(8) 0.0006(8) C21_1 0.0310(10) 0.0339(10) 0.0229(9) -0.0060(8) 0.0004(7) -0.0083(8) C22_1 0.0219(8) 0.0300(9) 0.0201(8) 0.0014(7) 0.0034(7) -0.0002(7) C23_1 0.0280(10) 0.0374(11) 0.0208(9) -0.0011(8) -0.0001(7) -0.0023(8) C24_1 0.0341(11) 0.0358(11) 0.0273(10) 0.0081(8) 0.0048(8) -0.0006(9) S1_2 0.0207(2) 0.0204(2) 0.0399(3) -0.00897(18) 0.00246(18) -0.00142(16) C2_2 0.0196(8) 0.0245(9) 0.0260(9) -0.0038(7) 0.0031(7) -0.0016(7) S3_2 0.0218(2) 0.0236(2) 0.0341(2) -0.00726(18) 0.00068(18) -0.00316(17) C4_2 0.0193(8) 0.0228(9) 0.0216(8) -0.0015(7) 0.0024(6) -0.0017(7) C5_2 0.0194(8) 0.0253(9) 0.0306(10) -0.0037(7) 0.0032(7) 0.0002(7) C6_2 0.0219(9) 0.0253(9) 0.0394(11) -0.0040(8) 0.0040(8) 0.0024(7) C7_2 0.0228(9) 0.0192(8) 0.0316(10) -0.0050(7) 0.0066(7) 0.0005(7) N8_2 0.0190(7) 0.0195(7) 0.0246(7) -0.0039(6) 0.0043(6) -0.0007(6) C9_2 0.0223(9) 0.0371(11) 0.0393(11) -0.0026(9) -0.0034(8) 0.0025(8) C10_2 0.0249(9) 0.0331(11) 0.0390(11) -0.0079(9) 0.0110(8) -0.0046(8) C11_2 0.0293(10) 0.0210(9) 0.0446(12) -0.0036(8) 0.0095(9) -0.0018(8) C12_2 0.0302(10) 0.0298(10) 0.0318(10) -0.0090(8) 0.0088(8) -0.0024(8) C13_2 0.0185(8) 0.0190(8) 0.0301(9) -0.0056(7) 0.0054(7) -0.0020(6) C14_2 0.0285(10) 0.0293(10) 0.0286(10) -0.0045(8) 0.0073(8) -0.0044(8) C15_2 0.0362(11) 0.0442(12) 0.0343(11) -0.0070(9) 0.0153(9) -0.0078(9) C16_2 0.0276(10) 0.0420(12) 0.0513(14) -0.0136(10) 0.0185(10) -0.0060(9) C17_2 0.0195(9) 0.0311(10) 0.0523(13) -0.0089(9) 0.0041(9) -0.0024(8) C18_2 0.0220(9) 0.0192(8) 0.0354(10) -0.0053(7) 0.0025(7) -0.0017(7) C19_2 0.0348(11) 0.0485(13) 0.0255(10) 0.0043(9) 0.0048(8) -0.0030(10) C20_2 0.0567(16) 0.0569(16) 0.0390(13) 0.0166(12) 0.0082(11) 0.0000(13) C21_2 0.0467(14) 0.0679(17) 0.0262(11) -0.0039(11) 0.0013(10) -0.0106(12) C22_2 0.0252(9) 0.0252(9) 0.0364(11) 0.0013(8) -0.0032(8) -0.0017(7) C23_2 0.0375(11) 0.0327(11) 0.0341(11) 0.0015(9) -0.0048(9) -0.0071(9) C24_2 0.0343(11) 0.0286(11) 0.0538(14) 0.0035(10) -0.0113(10) -0.0007(9) S1_3 0.0198(2) 0.0199(2) 0.0371(2) -0.00482(18) 0.00057(17) 0.00115(16) C2_3 0.0193(8) 0.0242(9) 0.0269(9) -0.0015(7) 0.0040(7) -0.0012(7) S3_3 0.0216(2) 0.0253(2) 0.0459(3) -0.0049(2) 0.00696(19) -0.00377(17) C4_3 0.0169(8) 0.0256(9) 0.0256(9) 0.0011(7) 0.0051(7) 0.0009(7) C5_3 0.0169(8) 0.0314(10) 0.0338(10) 0.0045(8) 0.0065(7) 0.0038(7) C6_3 0.0276(10) 0.0327(11) 0.0351(11) 0.0006(8) 0.0063(8) 0.0076(8) C7_3 0.0248(9) 0.0232(9) 0.0426(11) -0.0023(8) 0.0103(8) 0.0069(7) N8_3 0.0175(7) 0.0199(7) 0.0311(8) -0.0018(6) 0.0068(6) 0.0020(6) C9_3 0.0249(10) 0.0482(13) 0.0331(11) 0.0026(9) 0.0016(8) 0.0046(9) C10_3 0.0244(9) 0.0421(12) 0.0313(10) -0.0015(9) 0.0099(8) 0.0040(8) C11_3 0.0434(13) 0.0212(10) 0.0773(18) 0.0022(11) 0.0206(12) 0.0058(9) C12_3 0.0400(13) 0.0458(14) 0.0544(15) -0.0216(12) -0.0006(11) 0.0128(11) C13_3 0.0161(8) 0.0173(8) 0.0278(9) -0.0016(7) 0.0052(7) -0.0003(6) C14_3 0.0203(8) 0.0219(8) 0.0258(9) -0.0012(7) 0.0026(7) 0.0007(7) C15_3 0.0211(9) 0.0361(10) 0.0270(9) -0.0012(8) 0.0081(7) 0.0021(8) C16_3 0.0178(9) 0.0426(12) 0.0360(11) -0.0018(9) 0.0062(8) 0.0005(8) C17_3 0.0203(9) 0.0340(10) 0.0296(10) -0.0016(8) -0.0012(7) -0.0014(7) C18_3 0.0207(8) 0.0223(8) 0.0258(9) -0.0026(7) 0.0036(7) -0.0019(7) C19_3 0.0277(9) 0.0270(9) 0.0252(9) -0.0029(7) 0.0038(7) -0.0024(7) C20_3 0.0362(11) 0.0335(11) 0.0294(10) -0.0066(8) 0.0040(8) -0.0051(9) C21_3 0.0485(13) 0.0316(11) 0.0262(10) 0.0010(8) 0.0045(9) 0.0026(9) C22_3 0.0227(9) 0.0303(10) 0.0252(9) -0.0007(7) 0.0013(7) 0.0018(7) C23_3 0.0405(12) 0.0355(11) 0.0274(10) -0.0051(8) -0.0007(9) 0.0001(9) C24_3 0.0344(11) 0.0398(12) 0.0282(10) 0.0053(9) 0.0027(8) 0.0015(9) S1_4 0.0243(2) 0.0243(2) 0.0401(3) -0.00864(19) 0.00089(19) -0.00214(17) C2_4 0.0239(9) 0.0245(9) 0.0264(9) -0.0039(7) 0.0052(7) -0.0019(7) S3_4 0.0234(2) 0.0212(2) 0.0378(3) -0.00565(18) 0.00763(18) -0.00140(17) C4_4 0.0207(8) 0.0251(9) 0.0210(8) -0.0010(7) 0.0015(7) -0.0003(7) C5_4 0.0212(9) 0.0272(9) 0.0283(9) -0.0044(7) 0.0017(7) 0.0008(7) C6_4 0.0232(9) 0.0251(9) 0.0285(9) -0.0034(7) 0.0025(7) 0.0043(7) C7_4 0.0233(9) 0.0224(9) 0.0233(9) -0.0041(7) 0.0037(7) 0.0022(7) N8_4 0.0208(7) 0.0207(7) 0.0211(7) -0.0034(6) 0.0043(6) 0.0002(6) C9_4 0.0243(9) 0.0338(11) 0.0388(11) -0.0046(9) 0.0100(8) -0.0012(8) C10_4 0.0258(10) 0.0348(11) 0.0378(11) -0.0077(9) -0.0042(8) 0.0031(8) C11_4 0.0266(9) 0.0329(10) 0.0230(9) -0.0044(8) 0.0041(7) -0.0001(8) C12_4 0.0314(10) 0.0222(9) 0.0312(10) -0.0039(7) 0.0049(8) -0.0003(8) C13_4 0.0233(9) 0.0186(8) 0.0249(9) -0.0021(7) 0.0074(7) -0.0017(7) C14_4 0.0242(9) 0.0206(8) 0.0301(10) -0.0019(7) 0.0060(7) -0.0019(7) C15_4 0.0239(9) 0.0319(10) 0.0393(11) -0.0053(9) 0.0088(8) -0.0036(8) C16_4 0.0353(11) 0.0431(12) 0.0398(12) -0.0061(10) 0.0184(9) -0.0080(9) C17_4 0.0439(12) 0.0387(12) 0.0265(10) -0.0020(9) 0.0137(9) -0.0047(9) C18_4 0.0335(10) 0.0258(9) 0.0239(9) -0.0036(7) 0.0061(8) -0.0012(8) C19_4 0.0216(9) 0.0281(10) 0.0328(10) 0.0048(8) 0.0019(7) -0.0005(7) C20_4 0.0281(10) 0.0323(11) 0.0532(14) 0.0068(10) -0.0023(9) 0.0020(9) C21_4 0.0292(10) 0.0367(11) 0.0296(10) 0.0042(8) -0.0022(8) -0.0045(8) C22_4 0.0395(11) 0.0410(12) 0.0204(9) 0.0004(8) 0.0018(8) 0.0032(9) C23_4 0.0483(14) 0.0568(15) 0.0251(10) -0.0067(10) -0.0010(9) -0.0050(11) C24_4 0.0610(16) 0.0501(15) 0.0299(11) 0.0092(10) 0.0008(11) 0.0056(12) O1_51 0.0517(13) 0.0685(16) 0.0487(13) -0.0041(14) 0.0121(12) 0.0012(13) C2_51 0.0615(15) 0.0743(17) 0.0623(16) -0.0086(15) 0.0074(14) -0.0015(15) C3_51 0.0609(17) 0.0786(19) 0.0642(17) -0.0038(17) 0.0138(15) 0.0010(17) C4_51 0.0649(18) 0.082(2) 0.0622(18) 0.0016(19) 0.0141(16) 0.0029(19) C5_51 0.0590(17) 0.0777(19) 0.0460(15) 0.0057(16) 0.0114(15) 0.0000(16) O1_52 0.0595(17) 0.0662(18) 0.0564(17) -0.0025(16) 0.0106(16) 0.0002(17) C3_52 0.066(2) 0.073(2) 0.062(2) 0.0076(19) 0.0200(19) 0.0072(19) C4_52 0.062(2) 0.072(2) 0.056(2) 0.004(2) 0.015(2) 0.004(2) C5_52 0.0609(19) 0.068(2) 0.0522(19) 0.0013(18) 0.0110(18) 0.0011(19) O1_61 0.056(2) 0.058(2) 0.0715(18) -0.0031(17) 0.0155(19) 0.0148(18) C2_61 0.060(2) 0.063(2) 0.0650(19) -0.0087(19) 0.0093(19) 0.0055(19) C3_61 0.060(2) 0.057(2) 0.063(2) -0.0016(19) 0.009(2) 0.002(2) C4_61 0.056(2) 0.055(2) 0.065(2) -0.0058(19) 0.007(2) 0.010(2) C5_61 0.047(2) 0.057(2) 0.063(2) -0.0043(18) 0.0100(19) 0.0083(18) O1_62 0.0441(19) 0.0535(18) 0.0718(17) -0.0121(15) 0.0084(16) 0.0092(15) C2_62 0.061(2) 0.065(2) 0.0661(19) -0.0103(18) 0.0107(18) 0.0065(18) C3_62 0.059(2) 0.062(2) 0.0651(19) -0.0017(19) 0.0081(18) 0.0024(19) C4_62 0.054(2) 0.058(2) 0.0656(19) -0.0045(19) 0.0080(19) 0.0111(19) C5_62 0.056(2) 0.054(2) 0.067(2) -0.0098(18) 0.0060(18) 0.0067(17) O1_71 0.069(2) 0.060(2) 0.056(2) -0.013(2) 0.0148(18) -0.0163(19) C2_71 0.068(2) 0.064(2) 0.054(2) -0.010(2) 0.016(2) -0.011(2) C3_71 0.072(2) 0.063(2) 0.064(3) -0.008(2) 0.009(2) -0.012(2) C4_71 0.079(2) 0.065(2) 0.063(3) -0.011(2) 0.017(2) -0.009(2) C5_71 0.077(2) 0.066(2) 0.065(2) -0.017(2) 0.016(2) -0.011(2) O1_72 0.0694(17) 0.058(2) 0.0565(16) -0.0163(17) 0.0156(15) -0.0114(16) C2_72 0.078(2) 0.068(2) 0.073(2) -0.009(2) 0.0037(19) -0.0101(18) C3_72 0.073(2) 0.066(2) 0.059(2) -0.001(2) 0.010(2) -0.0138(18) C4_72 0.077(2) 0.060(2) 0.062(2) -0.0067(19) 0.0148(19) -0.0084(17) C5_72 0.070(2) 0.058(2) 0.056(2) -0.0121(18) 0.0152(18) -0.0036(17) O1_8 0.0459(9) 0.0460(9) 0.0379(9) -0.0006(7) 0.0148(7) 0.0028(7) C2_8 0.0742(19) 0.0526(16) 0.0333(12) 0.0038(11) 0.0106(12) 0.0141(14) C3_8 0.090(2) 0.0431(15) 0.0459(15) 0.0012(12) 0.0147(15) 0.0174(15) C4_8 0.0517(17) 0.0481(16) 0.108(3) 0.0010(17) 0.0354(18) 0.0011(13) C5_8 0.0437(13) 0.0405(13) 0.0587(16) 0.0019(11) 0.0135(12) -0.0062(11) O1_91 0.0459(12) 0.0409(13) 0.0496(13) -0.0065(12) -0.0041(11) 0.0130(11) C2_91 0.0489(16) 0.0456(16) 0.063(2) -0.0060(16) -0.0046(16) 0.0116(13) C3_91 0.0508(16) 0.0431(17) 0.056(2) 0.0088(15) 0.0027(15) 0.0027(13) C4_91 0.0568(18) 0.0384(15) 0.060(2) 0.0025(15) 0.0010(16) 0.0050(14) C5_91 0.0512(16) 0.0411(15) 0.0564(18) -0.0039(14) 0.0046(14) 0.0088(13) O1_92 0.048(2) 0.044(2) 0.053(2) -0.002(2) -0.002(2) 0.0116(19) C2_92 0.049(2) 0.041(2) 0.053(3) 0.001(2) -0.004(2) 0.0082(19) C3_92 0.053(2) 0.042(2) 0.060(3) 0.005(2) 0.000(2) 0.0061(19) C4_92 0.055(2) 0.041(2) 0.061(2) 0.004(2) 0.002(2) 0.004(2) O1_10 0.0488(10) 0.0476(10) 0.0470(10) 0.0045(8) 0.0077(8) 0.0093(8) C2_10 0.121(3) 0.097(3) 0.066(2) -0.010(2) 0.010(2) 0.069(3) C3_10 0.0462(17) 0.082(2) 0.096(3) 0.022(2) 0.0178(17) 0.0199(16) C4_10 0.0545(18) 0.075(2) 0.077(2) 0.0018(18) -0.0095(16) -0.0023(16) C5_10 0.0573(17) 0.0522(16) 0.0538(16) -0.0068(13) 0.0015(13) 0.0121(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni -3.0029 0.5091 '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 S3_3 Ni01 S1_3 79.15(2) . . ? S3_3 Ni01 S3_4 98.86(2) . . ? S1_3 Ni01 S3_4 174.98(3) . . ? S3_3 Ni01 S1_4 177.82(3) . . ? S1_3 Ni01 S1_4 102.14(2) . . ? S3_4 Ni01 S1_4 79.71(2) . . ? S1_2 Ni02 S1_1 100.01(2) . . ? S1_2 Ni02 S2_1 178.16(2) . . ? S1_1 Ni02 S2_1 79.46(2) . . ? S1_2 Ni02 S3_2 79.43(2) . . ? S1_1 Ni02 S3_2 173.54(3) . . ? S2_1 Ni02 S3_2 101.30(2) . . ? S1_2 Ni02 K004 121.549(19) . . ? S1_1 Ni02 K004 107.219(19) . . ? S2_1 Ni02 K004 60.258(16) . . ? S3_2 Ni02 K004 68.131(17) . . ? O1_91 K004 O1_10 139.50(8) . . ? O1_91 K004 O1_8 87.63(13) . . ? O1_10 K004 O1_8 89.69(5) . . ? O1_10 K004 O1_92 136.79(18) . . ? O1_8 K004 O1_92 88.3(3) . . ? O1_91 K004 S2_1 109.99(12) . . ? O1_10 K004 S2_1 93.39(4) . . ? O1_8 K004 S2_1 147.27(4) . . ? O1_92 K004 S2_1 110.7(3) . . ? O1_91 K004 C5_10 151.50(11) . . ? O1_10 K004 C5_10 22.92(4) . . ? O1_8 K004 C5_10 106.82(6) . . ? O1_92 K004 C5_10 148.83(19) . . ? S2_1 K004 C5_10 70.72(4) . . ? O1_91 K004 S3_2 88.05(12) . . ? O1_10 K004 S3_2 74.58(4) . . ? O1_8 K004 S3_2 149.72(4) . . ? O1_92 K004 S3_2 86.1(3) . . ? S2_1 K004 S3_2 61.123(14) . . ? C5_10 K004 S3_2 66.96(5) . . ? O1_91 K004 C2_8 68.18(13) . . ? O1_10 K004 C2_8 97.64(5) . . ? O1_8 K004 C2_8 22.25(5) . . ? O1_92 K004 C2_8 68.3(3) . . ? S2_1 K004 C2_8 163.89(4) . . ? C5_10 K004 C2_8 119.01(6) . . ? S3_2 K004 C2_8 133.37(4) . . ? O1_10 K004 C5_92 117.15(11) . . ? O1_8 K004 C5_92 99.14(17) . . ? O1_92 K004 C5_92 22.15(14) . . ? S2_1 K004 C5_92 108.22(17) . . ? C5_10 K004 C5_92 126.69(12) . . ? S3_2 K004 C5_92 67.27(15) . . ? C2_8 K004 C5_92 77.02(17) . . ? O1_91 K004 C17_1 121.27(9) . . ? O1_10 K004 C17_1 95.89(5) . . ? O1_8 K004 C17_1 71.69(5) . . ? O1_92 K004 C17_1 124.03(18) . . ? S2_1 K004 C17_1 75.58(3) . . ? C5_10 K004 C17_1 86.95(6) . . ? S3_2 K004 C17_1 134.50(3) . . ? C2_8 K004 C17_1 91.58(5) . . ? C5_92 K004 C17_1 145.99(11) . . ? O1_91 K004 Ni02 80.90(13) . . ? O1_10 K004 Ni02 102.54(4) . . ? O1_8 K004 Ni02 167.32(4) . . ? O1_92 K004 Ni02 80.5(3) . . ? S2_1 K004 Ni02 36.753(10) . . ? C5_10 K004 Ni02 85.86(5) . . ? S3_2 K004 Ni02 35.926(10) . . ? C2_8 K004 Ni02 148.58(4) . . ? C5_92 K004 Ni02 72.42(17) . . ? C17_1 K004 Ni02 109.80(3) . . ? O1_62 K00B O1_72 101.99(15) . . ? O1_71 K00B O1_51 95.0(2) . . ? O1_71 K00B O1_61 116.2(2) . . ? O1_51 K00B O1_61 71.62(15) . . ? O1_62 K00B O1_52 89.5(2) . . ? O1_72 K00B O1_52 92.0(2) . . ? O1_53 K00B C2_53 28.73(13) . . ? O1_71 K00B S3_4 103.80(18) . . ? O1_62 K00B S3_4 97.48(12) . . ? O1_72 K00B S3_4 104.44(14) . . ? O1_53 K00B S3_4 163.6(2) . . ? O1_51 K00B S3_4 161.00(9) . . ? O1_61 K00B S3_4 102.09(12) . . ? O1_52 K00B S3_4 160.3(2) . . ? C2_53 K00B S3_4 157.8(3) . . ? O1_71 K00B C17_4 119.31(19) . . ? O1_62 K00B C17_4 128.71(11) . . ? O1_72 K00B C17_4 126.36(12) . . ? O1_53 K00B C17_4 93.3(2) . . ? O1_51 K00B C17_4 81.01(11) . . ? O1_61 K00B C17_4 119.29(14) . . ? O1_52 K00B C17_4 74.3(2) . . ? C2_53 K00B C17_4 70.9(3) . . ? S3_4 K00B C17_4 87.05(4) . . ? O1_71 K00B C16_4 141.1(2) . . ? O1_62 K00B C16_4 104.36(12) . . ? O1_72 K00B C16_4 147.51(13) . . ? O1_53 K00B C16_4 83.2(2) . . ? O1_51 K00B C16_4 72.43(10) . . ? O1_61 K00B C16_4 94.99(13) . . ? O1_52 K00B C16_4 69.7(2) . . ? C2_53 K00B C16_4 70.0(3) . . ? S3_4 K00B C16_4 90.69(4) . . ? C17_4 K00B C16_4 24.35(6) . . ? O1_62 K00B C5_72 79.59(13) . . ? O1_72 K00B C5_72 22.43(8) . . ? O1_52 K00B C5_72 93.1(2) . . ? S3_4 K00B C5_72 106.27(10) . . ? C17_4 K00B C5_72 147.68(11) . . ? C16_4 K00B C5_72 162.08(12) . . ? C3_1 S1_1 Ni02 88.37(6) . . ? C3_1 S2_1 Ni02 87.96(6) . . ? C3_1 S2_1 K004 116.10(6) . . ? Ni02 S2_1 K004 82.989(18) . . ? C4_1 C3_1 S1_1 127.77(14) . . ? C4_1 C3_1 S2_1 128.01(14) . . ? S1_1 C3_1 S2_1 104.21(10) . . ? C3_1 C4_1 N8_1 124.50(16) . . ? C3_1 C4_1 C5_1 125.63(16) . . ? N8_1 C4_1 C5_1 109.77(15) . . ? C4_1 C5_1 C9_1 113.14(15) . . ? C4_1 C5_1 C10_1 110.89(15) . . ? C9_1 C5_1 C10_1 108.77(15) . . ? C4_1 C5_1 C6_1 102.22(14) . . ? C9_1 C5_1 C6_1 109.75(16) . . ? C10_1 C5_1 C6_1 112.00(15) . . ? C7_1 C6_1 C5_1 107.32(15) . . ? C7_1 C6_1 H6A_1 110.3 . . ? C5_1 C6_1 H6A_1 110.3 . . ? C7_1 C6_1 H6B_1 110.3 . . ? C5_1 C6_1 H6B_1 110.3 . . ? H6A_1 C6_1 H6B_1 108.5 . . ? N8_1 C7_1 C12_1 111.70(14) . . ? N8_1 C7_1 C11_1 111.87(15) . . ? C12_1 C7_1 C11_1 109.40(15) . . ? N8_1 C7_1 C6_1 101.41(14) . . ? C12_1 C7_1 C6_1 111.70(16) . . ? C11_1 C7_1 C6_1 110.60(15) . . ? C4_1 N8_1 C13_1 121.58(14) . . ? C4_1 N8_1 C7_1 111.43(14) . . ? C13_1 N8_1 C7_1 124.35(14) . . ? C5_1 C9_1 H9A_1 109.5 . . ? C5_1 C9_1 H9B_1 109.5 . . ? H9A_1 C9_1 H9B_1 109.5 . . ? C5_1 C9_1 H9C_1 109.5 . . ? H9A_1 C9_1 H9C_1 109.5 . . ? H9B_1 C9_1 H9C_1 109.5 . . ? C5_1 C10_1 H10A_1 109.5 . . ? C5_1 C10_1 H10B_1 109.5 . . ? H10A_1 C10_1 H10B_1 109.5 . . ? C5_1 C10_1 H10C_1 109.5 . . ? H10A_1 C10_1 H10C_1 109.5 . . ? H10B_1 C10_1 H10C_1 109.5 . . ? C7_1 C11_1 H11A_1 109.5 . . ? C7_1 C11_1 H11B_1 109.5 . . ? H11A_1 C11_1 H11B_1 109.5 . . ? C7_1 C11_1 H11C_1 109.5 . . ? H11A_1 C11_1 H11C_1 109.5 . . ? H11B_1 C11_1 H11C_1 109.5 . . ? C7_1 C12_1 H12A_1 109.5 . . ? C7_1 C12_1 H12B_1 109.5 . . ? H12A_1 C12_1 H12B_1 109.5 . . ? C7_1 C12_1 H12C_1 109.5 . . ? H12A_1 C12_1 H12C_1 109.5 . . ? H12B_1 C12_1 H12C_1 109.5 . . ? C14_1 C13_1 C18_1 120.24(16) . . ? C14_1 C13_1 N8_1 120.30(15) . . ? C18_1 C13_1 N8_1 119.40(15) . . ? C15_1 C14_1 C13_1 118.70(16) . . ? C15_1 C14_1 C19_1 118.78(16) . . ? C13_1 C14_1 C19_1 122.50(16) . . ? C16_1 C15_1 C14_1 121.41(17) . . ? C16_1 C15_1 H15_1 119.3 . . ? C14_1 C15_1 H15_1 119.3 . . ? C15_1 C16_1 C17_1 119.55(17) . . ? C15_1 C16_1 H16_1 120.2 . . ? C17_1 C16_1 H16_1 120.2 . . ? C16_1 C17_1 C18_1 121.32(17) . . ? C16_1 C17_1 K004 92.17(12) . . ? C18_1 C17_1 K004 95.16(11) . . ? C16_1 C17_1 H17_1 119.3 . . ? C18_1 C17_1 H17_1 119.3 . . ? K004 C17_1 H17_1 82.5 . . ? C17_1 C18_1 C13_1 118.69(17) . . ? C17_1 C18_1 C22_1 118.48(16) . . ? C13_1 C18_1 C22_1 122.81(16) . . ? C14_1 C19_1 C20_1 112.34(16) . . ? C14_1 C19_1 C21_1 110.23(15) . . ? C20_1 C19_1 C21_1 110.11(16) . . ? C14_1 C19_1 H19_1 108.0 . . ? C20_1 C19_1 H19_1 108.0 . . ? C21_1 C19_1 H19_1 108.0 . . ? C19_1 C20_1 H20A_1 109.5 . . ? C19_1 C20_1 H20B_1 109.5 . . ? H20A_1 C20_1 H20B_1 109.5 . . ? C19_1 C20_1 H20C_1 109.5 . . ? H20A_1 C20_1 H20C_1 109.5 . . ? H20B_1 C20_1 H20C_1 109.5 . . ? C19_1 C21_1 H21A_1 109.5 . . ? C19_1 C21_1 H21B_1 109.5 . . ? H21A_1 C21_1 H21B_1 109.5 . . ? C19_1 C21_1 H21C_1 109.5 . . ? H21A_1 C21_1 H21C_1 109.5 . . ? H21B_1 C21_1 H21C_1 109.5 . . ? C18_1 C22_1 C23_1 110.66(16) . . ? C18_1 C22_1 C24_1 112.13(16) . . ? C23_1 C22_1 C24_1 110.50(16) . . ? C18_1 C22_1 H22_1 107.8 . . ? C23_1 C22_1 H22_1 107.8 . . ? C24_1 C22_1 H22_1 107.8 . . ? C22_1 C23_1 H23A_1 109.5 . . ? C22_1 C23_1 H23B_1 109.5 . . ? H23A_1 C23_1 H23B_1 109.5 . . ? C22_1 C23_1 H23C_1 109.5 . . ? H23A_1 C23_1 H23C_1 109.5 . . ? H23B_1 C23_1 H23C_1 109.5 . . ? C22_1 C24_1 H24A_1 109.5 . . ? C22_1 C24_1 H24B_1 109.5 . . ? H24A_1 C24_1 H24B_1 109.5 . . ? C22_1 C24_1 H24C_1 109.5 . . ? H24A_1 C24_1 H24C_1 109.5 . . ? H24B_1 C24_1 H24C_1 109.5 . . ? C2_2 S1_2 Ni02 88.37(6) . . ? C4_2 C2_2 S1_2 127.97(14) . . ? C4_2 C2_2 S3_2 127.35(14) . . ? S1_2 C2_2 S3_2 104.66(10) . . ? C2_2 S3_2 Ni02 87.29(6) . . ? C2_2 S3_2 K004 124.94(7) . . ? Ni02 S3_2 K004 75.943(18) . . ? C2_2 C4_2 N8_2 123.74(16) . . ? C2_2 C4_2 C5_2 126.14(16) . . ? N8_2 C4_2 C5_2 110.00(15) . . ? C4_2 C5_2 C10_2 111.61(16) . . ? C4_2 C5_2 C9_2 113.32(16) . . ? C10_2 C5_2 C9_2 108.00(16) . . ? C4_2 C5_2 C6_2 102.33(15) . . ? C10_2 C5_2 C6_2 111.87(16) . . ? C9_2 C5_2 C6_2 109.69(17) . . ? C7_2 C6_2 C5_2 107.50(15) . . ? C7_2 C6_2 H6A_2 110.2 . . ? C5_2 C6_2 H6A_2 110.2 . . ? C7_2 C6_2 H6B_2 110.2 . . ? C5_2 C6_2 H6B_2 110.2 . . ? H6A_2 C6_2 H6B_2 108.5 . . ? N8_2 C7_2 C11_2 111.27(15) . . ? N8_2 C7_2 C6_2 101.91(14) . . ? C11_2 C7_2 C6_2 112.06(17) . . ? N8_2 C7_2 C12_2 111.59(15) . . ? C11_2 C7_2 C12_2 109.20(16) . . ? C6_2 C7_2 C12_2 110.69(16) . . ? C4_2 N8_2 C13_2 121.88(15) . . ? C4_2 N8_2 C7_2 111.56(14) . . ? C13_2 N8_2 C7_2 123.10(14) . . ? C5_2 C9_2 H9A_2 109.5 . . ? C5_2 C9_2 H9B_2 109.5 . . ? H9A_2 C9_2 H9B_2 109.5 . . ? C5_2 C9_2 H9C_2 109.5 . . ? H9A_2 C9_2 H9C_2 109.5 . . ? H9B_2 C9_2 H9C_2 109.5 . . ? C5_2 C10_2 H10A_2 109.5 . . ? C5_2 C10_2 H10B_2 109.5 . . ? H10A_2 C10_2 H10B_2 109.5 . . ? C5_2 C10_2 H10C_2 109.5 . . ? H10A_2 C10_2 H10C_2 109.5 . . ? H10B_2 C10_2 H10C_2 109.5 . . ? C7_2 C11_2 H11A_2 109.5 . . ? C7_2 C11_2 H11B_2 109.5 . . ? H11A_2 C11_2 H11B_2 109.5 . . ? C7_2 C11_2 H11C_2 109.5 . . ? H11A_2 C11_2 H11C_2 109.5 . . ? H11B_2 C11_2 H11C_2 109.5 . . ? C7_2 C12_2 H12A_2 109.5 . . ? C7_2 C12_2 H12B_2 109.5 . . ? H12A_2 C12_2 H12B_2 109.5 . . ? C7_2 C12_2 H12C_2 109.5 . . ? H12A_2 C12_2 H12C_2 109.5 . . ? H12B_2 C12_2 H12C_2 109.5 . . ? C18_2 C13_2 C14_2 120.72(17) . . ? C18_2 C13_2 N8_2 120.24(17) . . ? C14_2 C13_2 N8_2 119.03(16) . . ? C15_2 C14_2 C13_2 118.77(19) . . ? C15_2 C14_2 C19_2 118.09(19) . . ? C13_2 C14_2 C19_2 123.14(18) . . ? C16_2 C15_2 C14_2 121.1(2) . . ? C16_2 C15_2 H15_2 119.5 . . ? C14_2 C15_2 H15_2 119.5 . . ? C17_2 C16_2 C15_2 119.6(2) . . ? C17_2 C16_2 H16_2 120.2 . . ? C15_2 C16_2 H16_2 120.2 . . ? C16_2 C17_2 C18_2 121.7(2) . . ? C16_2 C17_2 H17_2 119.1 . . ? C18_2 C17_2 H17_2 119.1 . . ? C17_2 C18_2 C13_2 118.07(19) . . ? C17_2 C18_2 C22_2 118.70(18) . . ? C13_2 C18_2 C22_2 123.23(17) . . ? C14_2 C19_2 C21_2 110.8(2) . . ? C14_2 C19_2 C20_2 111.8(2) . . ? C21_2 C19_2 C20_2 110.8(2) . . ? C14_2 C19_2 H19_2 107.8 . . ? C21_2 C19_2 H19_2 107.8 . . ? C20_2 C19_2 H19_2 107.8 . . ? C19_2 C20_2 H20A_2 109.5 . . ? C19_2 C20_2 H20B_2 109.5 . . ? H20A_2 C20_2 H20B_2 109.5 . . ? C19_2 C20_2 H20C_2 109.5 . . ? H20A_2 C20_2 H20C_2 109.5 . . ? H20B_2 C20_2 H20C_2 109.5 . . ? C19_2 C21_2 H21A_2 109.5 . . ? C19_2 C21_2 H21B_2 109.5 . . ? H21A_2 C21_2 H21B_2 109.5 . . ? C19_2 C21_2 H21C_2 109.5 . . ? H21A_2 C21_2 H21C_2 109.5 . . ? H21B_2 C21_2 H21C_2 109.5 . . ? C18_2 C22_2 C24_2 112.13(18) . . ? C18_2 C22_2 C23_2 110.45(17) . . ? C24_2 C22_2 C23_2 110.15(17) . . ? C18_2 C22_2 H22_2 108.0 . . ? C24_2 C22_2 H22_2 108.0 . . ? C23_2 C22_2 H22_2 108.0 . . ? C22_2 C23_2 H23A_2 109.5 . . ? C22_2 C23_2 H23B_2 109.5 . . ? H23A_2 C23_2 H23B_2 109.5 . . ? C22_2 C23_2 H23C_2 109.5 . . ? H23A_2 C23_2 H23C_2 109.5 . . ? H23B_2 C23_2 H23C_2 109.5 . . ? C22_2 C24_2 H24A_2 109.5 . . ? C22_2 C24_2 H24B_2 109.5 . . ? H24A_2 C24_2 H24B_2 109.5 . . ? C22_2 C24_2 H24C_2 109.5 . . ? H24A_2 C24_2 H24C_2 109.5 . . ? H24B_2 C24_2 H24C_2 109.5 . . ? C2_3 S1_3 Ni01 88.10(6) . . ? C4_3 C2_3 S1_3 130.43(15) . . ? C4_3 C2_3 S3_3 125.36(14) . . ? S1_3 C2_3 S3_3 104.19(10) . . ? C2_3 S3_3 Ni01 88.48(6) . . ? C2_3 C4_3 N8_3 126.58(16) . . ? C2_3 C4_3 C5_3 124.10(17) . . ? N8_3 C4_3 C5_3 109.30(16) . . ? C4_3 C5_3 C6_3 101.57(15) . . ? C4_3 C5_3 C10_3 110.51(16) . . ? C6_3 C5_3 C10_3 114.56(17) . . ? C4_3 C5_3 C9_3 113.72(17) . . ? C6_3 C5_3 C9_3 107.86(17) . . ? C10_3 C5_3 C9_3 108.60(17) . . ? C5_3 C6_3 C7_3 107.63(16) . . ? C5_3 C6_3 H6A_3 110.2 . . ? C7_3 C6_3 H6A_3 110.2 . . ? C5_3 C6_3 H6B_3 110.2 . . ? C7_3 C6_3 H6B_3 110.2 . . ? H6A_3 C6_3 H6B_3 108.5 . . ? N8_3 C7_3 C12_3 112.54(18) . . ? N8_3 C7_3 C11_3 112.49(16) . . ? C12_3 C7_3 C11_3 109.7(2) . . ? N8_3 C7_3 C6_3 100.19(15) . . ? C12_3 C7_3 C6_3 111.75(18) . . ? C11_3 C7_3 C6_3 109.85(19) . . ? C4_3 N8_3 C13_3 123.23(15) . . ? C4_3 N8_3 C7_3 113.35(15) . . ? C13_3 N8_3 C7_3 122.31(15) . . ? C5_3 C9_3 H9A_3 109.5 . . ? C5_3 C9_3 H9B_3 109.5 . . ? H9A_3 C9_3 H9B_3 109.5 . . ? C5_3 C9_3 H9C_3 109.5 . . ? H9A_3 C9_3 H9C_3 109.5 . . ? H9B_3 C9_3 H9C_3 109.5 . . ? C5_3 C10_3 H10A_3 109.5 . . ? C5_3 C10_3 H10B_3 109.5 . . ? H10A_3 C10_3 H10B_3 109.5 . . ? C5_3 C10_3 H10C_3 109.5 . . ? H10A_3 C10_3 H10C_3 109.5 . . ? H10B_3 C10_3 H10C_3 109.5 . . ? C7_3 C11_3 H11A_3 109.5 . . ? C7_3 C11_3 H11B_3 109.5 . . ? H11A_3 C11_3 H11B_3 109.5 . . ? C7_3 C11_3 H11C_3 109.5 . . ? H11A_3 C11_3 H11C_3 109.5 . . ? H11B_3 C11_3 H11C_3 109.5 . . ? C7_3 C12_3 H12A_3 109.5 . . ? C7_3 C12_3 H12B_3 109.5 . . ? H12A_3 C12_3 H12B_3 109.5 . . ? C7_3 C12_3 H12C_3 109.5 . . ? H12A_3 C12_3 H12C_3 109.5 . . ? H12B_3 C12_3 H12C_3 109.5 . . ? C18_3 C13_3 C14_3 121.17(16) . . ? C18_3 C13_3 N8_3 120.23(16) . . ? C14_3 C13_3 N8_3 118.59(16) . . ? C15_3 C14_3 C13_3 118.24(17) . . ? C15_3 C14_3 C22_3 118.58(17) . . ? C13_3 C14_3 C22_3 123.14(16) . . ? C16_3 C15_3 C14_3 121.18(18) . . ? C16_3 C15_3 H15_3 119.4 . . ? C14_3 C15_3 H15_3 119.4 . . ? C17_3 C16_3 C15_3 119.96(18) . . ? C17_3 C16_3 H16_3 120.0 . . ? C15_3 C16_3 H16_3 120.0 . . ? C16_3 C17_3 C18_3 121.11(18) . . ? C16_3 C17_3 H17_3 119.4 . . ? C18_3 C17_3 H17_3 119.4 . . ? C17_3 C18_3 C13_3 118.32(17) . . ? C17_3 C18_3 C19_3 118.67(17) . . ? C13_3 C18_3 C19_3 122.94(16) . . ? C18_3 C19_3 C21_3 110.85(16) . . ? C18_3 C19_3 C20_3 110.89(16) . . ? C21_3 C19_3 C20_3 110.32(17) . . ? C18_3 C19_3 H19_3 108.2 . . ? C21_3 C19_3 H19_3 108.2 . . ? C20_3 C19_3 H19_3 108.2 . . ? C19_3 C20_3 H20A_3 109.5 . . ? C19_3 C20_3 H20B_3 109.5 . . ? H20A_3 C20_3 H20B_3 109.5 . . ? C19_3 C20_3 H20C_3 109.5 . . ? H20A_3 C20_3 H20C_3 109.5 . . ? H20B_3 C20_3 H20C_3 109.5 . . ? C19_3 C21_3 H21A_3 109.5 . . ? C19_3 C21_3 H21B_3 109.5 . . ? H21A_3 C21_3 H21B_3 109.5 . . ? C19_3 C21_3 H21C_3 109.5 . . ? H21A_3 C21_3 H21C_3 109.5 . . ? H21B_3 C21_3 H21C_3 109.5 . . ? C14_3 C22_3 C24_3 111.79(16) . . ? C14_3 C22_3 C23_3 110.54(16) . . ? C24_3 C22_3 C23_3 110.33(17) . . ? C14_3 C22_3 H22_3 108.0 . . ? C24_3 C22_3 H22_3 108.0 . . ? C23_3 C22_3 H22_3 108.0 . . ? C22_3 C23_3 H23A_3 109.5 . . ? C22_3 C23_3 H23B_3 109.5 . . ? H23A_3 C23_3 H23B_3 109.5 . . ? C22_3 C23_3 H23C_3 109.5 . . ? H23A_3 C23_3 H23C_3 109.5 . . ? H23B_3 C23_3 H23C_3 109.5 . . ? C22_3 C24_3 H24A_3 109.5 . . ? C22_3 C24_3 H24B_3 109.5 . . ? H24A_3 C24_3 H24B_3 109.5 . . ? C22_3 C24_3 H24C_3 109.5 . . ? H24A_3 C24_3 H24C_3 109.5 . . ? H24B_3 C24_3 H24C_3 109.5 . . ? C2_4 S1_4 Ni01 87.77(7) . . ? C4_4 C2_4 S1_4 128.60(15) . . ? C4_4 C2_4 S3_4 126.67(15) . . ? S1_4 C2_4 S3_4 104.57(10) . . ? C2_4 S3_4 Ni01 87.77(6) . . ? C2_4 S3_4 K00B 119.62(7) . . ? Ni01 S3_4 K00B 101.53(2) . . ? C2_4 C4_4 N8_4 124.02(17) . . ? C2_4 C4_4 C5_4 125.57(17) . . ? N8_4 C4_4 C5_4 110.19(15) . . ? C9_4 C5_4 C4_4 111.56(16) . . ? C9_4 C5_4 C10_4 108.06(17) . . ? C4_4 C5_4 C10_4 113.21(16) . . ? C9_4 C5_4 C6_4 111.64(16) . . ? C4_4 C5_4 C6_4 101.96(15) . . ? C10_4 C5_4 C6_4 110.38(16) . . ? C7_4 C6_4 C5_4 107.75(15) . . ? C7_4 C6_4 H6A_4 110.2 . . ? C5_4 C6_4 H6A_4 110.2 . . ? C7_4 C6_4 H6B_4 110.2 . . ? C5_4 C6_4 H6B_4 110.2 . . ? H6A_4 C6_4 H6B_4 108.5 . . ? N8_4 C7_4 C12_4 111.87(15) . . ? N8_4 C7_4 C6_4 102.12(14) . . ? C12_4 C7_4 C6_4 111.15(16) . . ? N8_4 C7_4 C11_4 111.52(15) . . ? C12_4 C7_4 C11_4 109.58(16) . . ? C6_4 C7_4 C11_4 110.42(15) . . ? C4_4 N8_4 C13_4 122.03(15) . . ? C4_4 N8_4 C7_4 111.07(14) . . ? C13_4 N8_4 C7_4 122.25(15) . . ? C5_4 C9_4 H9A_4 109.5 . . ? C5_4 C9_4 H9B_4 109.5 . . ? H9A_4 C9_4 H9B_4 109.5 . . ? C5_4 C9_4 H9C_4 109.5 . . ? H9A_4 C9_4 H9C_4 109.5 . . ? H9B_4 C9_4 H9C_4 109.5 . . ? C5_4 C10_4 H10A_4 109.5 . . ? C5_4 C10_4 H10B_4 109.5 . . ? H10A_4 C10_4 H10B_4 109.5 . . ? C5_4 C10_4 H10C_4 109.5 . . ? H10A_4 C10_4 H10C_4 109.5 . . ? H10B_4 C10_4 H10C_4 109.5 . . ? C7_4 C11_4 H11A_4 109.5 . . ? C7_4 C11_4 H11B_4 109.5 . . ? H11A_4 C11_4 H11B_4 109.5 . . ? C7_4 C11_4 H11C_4 109.5 . . ? H11A_4 C11_4 H11C_4 109.5 . . ? H11B_4 C11_4 H11C_4 109.5 . . ? C7_4 C12_4 H12A_4 109.5 . . ? C7_4 C12_4 H12B_4 109.5 . . ? H12A_4 C12_4 H12B_4 109.5 . . ? C7_4 C12_4 H12C_4 109.5 . . ? H12A_4 C12_4 H12C_4 109.5 . . ? H12B_4 C12_4 H12C_4 109.5 . . ? C14_4 C13_4 C18_4 119.95(17) . . ? C14_4 C13_4 N8_4 119.86(16) . . ? C18_4 C13_4 N8_4 120.18(17) . . ? C15_4 C14_4 C13_4 118.92(18) . . ? C15_4 C14_4 C19_4 118.55(18) . . ? C13_4 C14_4 C19_4 122.53(17) . . ? C16_4 C15_4 C14_4 121.4(2) . . ? C16_4 C15_4 H15_4 119.3 . . ? C14_4 C15_4 H15_4 119.3 . . ? C15_4 C16_4 C17_4 119.53(19) . . ? C15_4 C16_4 K00B 94.98(14) . . ? C17_4 C16_4 K00B 75.95(14) . . ? C15_4 C16_4 H16_4 118.3 . . ? C17_4 C16_4 H16_4 118.3 . . ? K00B C16_4 H16_4 118.3 . . ? C16_4 C17_4 C18_4 121.3(2) . . ? C16_4 C17_4 K00B 79.69(14) . . ? C18_4 C17_4 K00B 94.20(13) . . ? C16_4 C17_4 H17_4 117.2 . . ? C18_4 C17_4 H17_4 117.2 . . ? K00B C17_4 H17_4 117.2 . . ? C17_4 C18_4 C13_4 118.95(19) . . ? C17_4 C18_4 C22_4 118.36(18) . . ? C13_4 C18_4 C22_4 122.69(18) . . ? C14_4 C19_4 C20_4 112.60(18) . . ? C14_4 C19_4 C21_4 110.82(16) . . ? C20_4 C19_4 C21_4 109.41(17) . . ? C14_4 C19_4 H19_4 108.0 . . ? C20_4 C19_4 H19_4 108.0 . . ? C21_4 C19_4 H19_4 108.0 . . ? C19_4 C20_4 H20A_4 109.5 . . ? C19_4 C20_4 H20B_4 109.5 . . ? H20A_4 C20_4 H20B_4 109.5 . . ? C19_4 C20_4 H20C_4 109.5 . . ? H20A_4 C20_4 H20C_4 109.5 . . ? H20B_4 C20_4 H20C_4 109.5 . . ? C19_4 C21_4 H21A_4 109.5 . . ? C19_4 C21_4 H21B_4 109.5 . . ? H21A_4 C21_4 H21B_4 109.5 . . ? C19_4 C21_4 H21C_4 109.5 . . ? H21A_4 C21_4 H21C_4 109.5 . . ? H21B_4 C21_4 H21C_4 109.5 . . ? C18_4 C22_4 C23_4 110.61(19) . . ? C18_4 C22_4 C24_4 112.6(2) . . ? C23_4 C22_4 C24_4 110.63(19) . . ? C18_4 C22_4 H22_4 107.6 . . ? C23_4 C22_4 H22_4 107.6 . . ? C24_4 C22_4 H22_4 107.6 . . ? C22_4 C23_4 H23A_4 109.5 . . ? C22_4 C23_4 H23B_4 109.5 . . ? H23A_4 C23_4 H23B_4 109.5 . . ? C22_4 C23_4 H23C_4 109.5 . . ? H23A_4 C23_4 H23C_4 109.5 . . ? H23B_4 C23_4 H23C_4 109.5 . . ? C22_4 C24_4 H24A_4 109.5 . . ? C22_4 C24_4 H24B_4 109.5 . . ? H24A_4 C24_4 H24B_4 109.5 . . ? C22_4 C24_4 H24C_4 109.5 . . ? H24A_4 C24_4 H24C_4 109.5 . . ? H24B_4 C24_4 H24C_4 109.5 . . ? C2_51 O1_51 C5_51 109.15(17) . . ? C2_51 O1_51 K00B 125.4(2) . . ? C5_51 O1_51 K00B 121.5(2) . . ? O1_51 C2_51 C3_51 107.77(19) . . ? O1_51 C2_51 H2A_51 110.2 . . ? C3_51 C2_51 H2A_51 110.2 . . ? O1_51 C2_51 H2B_51 110.2 . . ? C3_51 C2_51 H2B_51 110.2 . . ? H2A_51 C2_51 H2B_51 108.5 . . ? C2_51 C3_51 C4_51 103.4(2) . . ? C2_51 C3_51 H3A_51 111.1 . . ? C4_51 C3_51 H3A_51 111.1 . . ? C2_51 C3_51 H3B_51 111.1 . . ? C4_51 C3_51 H3B_51 111.1 . . ? H3A_51 C3_51 H3B_51 109.1 . . ? C5_51 C4_51 C3_51 103.0(2) . . ? C5_51 C4_51 H4A_51 111.2 . . ? C3_51 C4_51 H4A_51 111.2 . . ? C5_51 C4_51 H4B_51 111.2 . . ? C3_51 C4_51 H4B_51 111.2 . . ? H4A_51 C4_51 H4B_51 109.1 . . ? O1_51 C5_51 C4_51 107.30(19) . . ? O1_51 C5_51 H5A_51 110.3 . . ? C4_51 C5_51 H5A_51 110.3 . . ? O1_51 C5_51 H5B_51 110.3 . . ? C4_51 C5_51 H5B_51 110.3 . . ? H5A_51 C5_51 H5B_51 108.5 . . ? C2_52 O1_52 C5_52 109.24(18) . . ? C2_52 O1_52 K00B 136.2(6) . . ? C5_52 O1_52 K00B 106.9(6) . . ? O1_52 C2_52 C3_52 107.6(2) . . ? O1_52 C2_52 H2A_52 110.2 . . ? C3_52 C2_52 H2A_52 110.2 . . ? O1_52 C2_52 H2B_52 110.2 . . ? C3_52 C2_52 H2B_52 110.2 . . ? H2A_52 C2_52 H2B_52 108.5 . . ? C2_52 C3_52 C4_52 103.2(2) . . ? C2_52 C3_52 H3A_52 111.1 . . ? C4_52 C3_52 H3A_52 111.1 . . ? C2_52 C3_52 H3B_52 111.1 . . ? C4_52 C3_52 H3B_52 111.1 . . ? H3A_52 C3_52 H3B_52 109.1 . . ? C5_52 C4_52 C3_52 102.8(2) . . ? C5_52 C4_52 H4A_52 111.2 . . ? C3_52 C4_52 H4A_52 111.2 . . ? C5_52 C4_52 H4B_52 111.2 . . ? C3_52 C4_52 H4B_52 111.2 . . ? H4A_52 C4_52 H4B_52 109.1 . . ? O1_52 C5_52 C4_52 107.1(2) . . ? O1_52 C5_52 K00B 50.0(4) . . ? C4_52 C5_52 K00B 141.3(6) . . ? O1_52 C5_52 H5A_52 110.3 . . ? C4_52 C5_52 H5A_52 110.3 . . ? K00B C5_52 H5A_52 107.4 . . ? O1_52 C5_52 H5B_52 110.3 . . ? C4_52 C5_52 H5B_52 110.3 . . ? K00B C5_52 H5B_52 64.2 . . ? H5A_52 C5_52 H5B_52 108.6 . . ? C2_53 O1_53 C5_53 108.1(2) . . ? C2_53 O1_53 K00B 88.0(7) . . ? C5_53 O1_53 K00B 124.9(7) . . ? O1_53 C2_53 C3_53 108.7(2) . . ? O1_53 C2_53 K00B 63.2(6) . . ? C3_53 C2_53 K00B 144.5(9) . . ? O1_53 C2_53 H2A_53 110.0 . . ? C3_53 C2_53 H2A_53 110.0 . . ? K00B C2_53 H2A_53 51.3 . . ? O1_53 C2_53 H2B_53 110.0 . . ? C3_53 C2_53 H2B_53 110.0 . . ? K00B C2_53 H2B_53 105.0 . . ? H2A_53 C2_53 H2B_53 108.3 . . ? C2_53 C3_53 C4_53 105.3(2) . . ? C2_53 C3_53 H3A_53 110.7 . . ? C4_53 C3_53 H3A_53 110.7 . . ? C2_53 C3_53 H3B_53 110.7 . . ? C4_53 C3_53 H3B_53 110.7 . . ? H3A_53 C3_53 H3B_53 108.8 . . ? C5_53 C4_53 C3_53 104.0(2) . . ? C5_53 C4_53 H4A_53 111.0 . . ? C3_53 C4_53 H4A_53 111.0 . . ? C5_53 C4_53 H4B_53 111.0 . . ? C3_53 C4_53 H4B_53 111.0 . . ? H4A_53 C4_53 H4B_53 109.0 . . ? O1_53 C5_53 C4_53 106.1(2) . . ? O1_53 C5_53 H5A_53 110.5 . . ? C4_53 C5_53 H5A_53 110.5 . . ? O1_53 C5_53 H5B_53 110.5 . . ? C4_53 C5_53 H5B_53 110.5 . . ? H5A_53 C5_53 H5B_53 108.7 . . ? C2_61 O1_61 C5_61 106.7(2) . . ? C2_61 O1_61 K00B 123.9(4) . . ? C5_61 O1_61 K00B 125.7(4) . . ? O1_61 C2_61 C3_61 108.23(19) . . ? O1_61 C2_61 H2A_61 110.1 . . ? C3_61 C2_61 H2A_61 110.1 . . ? O1_61 C2_61 H2B_61 110.1 . . ? C3_61 C2_61 H2B_61 110.1 . . ? H2A_61 C2_61 H2B_61 108.4 . . ? C2_61 C3_61 C4_61 104.90(18) . . ? C2_61 C3_61 H3A_61 110.8 . . ? C4_61 C3_61 H3A_61 110.8 . . ? C2_61 C3_61 H3B_61 110.8 . . ? C4_61 C3_61 H3B_61 110.8 . . ? H3A_61 C3_61 H3B_61 108.8 . . ? C5_61 C4_61 C3_61 102.9(2) . . ? C5_61 C4_61 H4A_61 111.2 . . ? C3_61 C4_61 H4A_61 111.2 . . ? C5_61 C4_61 H4B_61 111.2 . . ? C3_61 C4_61 H4B_61 111.2 . . ? H4A_61 C4_61 H4B_61 109.1 . . ? O1_61 C5_61 C4_61 104.6(2) . . ? O1_61 C5_61 H5A_61 110.8 . . ? C4_61 C5_61 H5A_61 110.8 . . ? O1_61 C5_61 H5B_61 110.8 . . ? C4_61 C5_61 H5B_61 110.8 . . ? H5A_61 C5_61 H5B_61 108.9 . . ? C2_62 O1_62 C5_62 108.11(18) . . ? C2_62 O1_62 K00B 126.9(3) . . ? C5_62 O1_62 K00B 123.8(3) . . ? O1_62 C2_62 C3_62 108.39(18) . . ? O1_62 C2_62 H2A_62 110.0 . . ? C3_62 C2_62 H2A_62 110.0 . . ? O1_62 C2_62 H2B_62 110.0 . . ? C3_62 C2_62 H2B_62 110.0 . . ? H2A_62 C2_62 H2B_62 108.4 . . ? C2_62 C3_62 C4_62 103.7(2) . . ? C2_62 C3_62 H3A_62 111.0 . . ? C4_62 C3_62 H3A_62 111.0 . . ? C2_62 C3_62 H3B_62 111.0 . . ? C4_62 C3_62 H3B_62 111.0 . . ? H3A_62 C3_62 H3B_62 109.0 . . ? C5_62 C4_62 C3_62 102.0(2) . . ? C5_62 C4_62 H4A_62 111.4 . . ? C3_62 C4_62 H4A_62 111.4 . . ? C5_62 C4_62 H4B_62 111.4 . . ? C3_62 C4_62 H4B_62 111.4 . . ? H4A_62 C4_62 H4B_62 109.2 . . ? O1_62 C5_62 C4_62 105.2(2) . . ? O1_62 C5_62 H5A_62 110.7 . . ? C4_62 C5_62 H5A_62 110.7 . . ? O1_62 C5_62 H5B_62 110.7 . . ? C4_62 C5_62 H5B_62 110.7 . . ? H5A_62 C5_62 H5B_62 108.8 . . ? C2_71 O1_71 C5_71 107.9(2) . . ? C2_71 O1_71 K00B 122.5(5) . . ? C5_71 O1_71 K00B 119.8(5) . . ? O1_71 C2_71 C3_71 108.65(19) . . ? O1_71 C2_71 H2A_71 110.0 . . ? C3_71 C2_71 H2A_71 110.0 . . ? O1_71 C2_71 H2B_71 110.0 . . ? C3_71 C2_71 H2B_71 110.0 . . ? H2A_71 C2_71 H2B_71 108.3 . . ? C2_71 C3_71 C4_71 105.45(18) . . ? C2_71 C3_71 H3A_71 110.7 . . ? C4_71 C3_71 H3A_71 110.7 . . ? C2_71 C3_71 H3B_71 110.7 . . ? C4_71 C3_71 H3B_71 110.7 . . ? H3A_71 C3_71 H3B_71 108.8 . . ? C5_71 C4_71 C3_71 103.9(2) . . ? C5_71 C4_71 H4A_71 111.0 . . ? C3_71 C4_71 H4A_71 111.0 . . ? C5_71 C4_71 H4B_71 111.0 . . ? C3_71 C4_71 H4B_71 111.0 . . ? H4A_71 C4_71 H4B_71 109.0 . . ? O1_71 C5_71 C4_71 106.2(2) . . ? O1_71 C5_71 K00B 39.6(3) . . ? C4_71 C5_71 K00B 120.6(5) . . ? O1_71 C5_71 H5A_71 110.5 . . ? C4_71 C5_71 H5A_71 110.5 . . ? K00B C5_71 H5A_71 70.9 . . ? O1_71 C5_71 H5B_71 110.5 . . ? C4_71 C5_71 H5B_71 110.5 . . ? K00B C5_71 H5B_71 125.5 . . ? H5A_71 C5_71 H5B_71 108.7 . . ? C2_72 O1_72 C5_72 108.15(19) . . ? C2_72 O1_72 K00B 134.7(3) . . ? C5_72 O1_72 K00B 112.8(3) . . ? O1_72 C2_72 C3_72 108.61(18) . . ? O1_72 C2_72 H2A_72 110.0 . . ? C3_72 C2_72 H2A_72 110.0 . . ? O1_72 C2_72 H2B_72 110.0 . . ? C3_72 C2_72 H2B_72 110.0 . . ? H2A_72 C2_72 H2B_72 108.3 . . ? C2_72 C3_72 C4_72 105.25(18) . . ? C2_72 C3_72 H3A_72 110.7 . . ? C4_72 C3_72 H3A_72 110.7 . . ? C2_72 C3_72 H3B_72 110.7 . . ? C4_72 C3_72 H3B_72 110.7 . . ? H3A_72 C3_72 H3B_72 108.8 . . ? C5_72 C4_72 C3_72 103.4(2) . . ? C5_72 C4_72 H4A_72 111.1 . . ? C3_72 C4_72 H4A_72 111.1 . . ? C5_72 C4_72 H4B_72 111.1 . . ? C3_72 C4_72 H4B_72 111.1 . . ? H4A_72 C4_72 H4B_72 109.0 . . ? O1_72 C5_72 C4_72 106.11(19) . . ? O1_72 C5_72 K00B 44.8(2) . . ? C4_72 C5_72 K00B 131.5(3) . . ? O1_72 C5_72 H5A_72 110.5 . . ? C4_72 C5_72 H5A_72 110.5 . . ? K00B C5_72 H5A_72 66.9 . . ? O1_72 C5_72 H5B_72 110.5 . . ? C4_72 C5_72 H5B_72 110.5 . . ? K00B C5_72 H5B_72 115.9 . . ? H5A_72 C5_72 H5B_72 108.7 . . ? C5_8 O1_8 C2_8 106.19(14) . . ? C5_8 O1_8 K004 116.17(14) . . ? C2_8 O1_8 K004 112.18(15) . . ? O1_8 C2_8 C3_8 104.49(15) . . ? O1_8 C2_8 K004 45.57(11) . . ? C3_8 C2_8 K004 100.13(15) . . ? O1_8 C2_8 H2A_8 110.9 . . ? C3_8 C2_8 H2A_8 110.9 . . ? K004 C2_8 H2A_8 146.1 . . ? O1_8 C2_8 H2B_8 110.9 . . ? C3_8 C2_8 H2B_8 110.9 . . ? K004 C2_8 H2B_8 70.6 . . ? H2A_8 C2_8 H2B_8 108.9 . . ? C2_8 C3_8 C4_8 102.70(16) . . ? C2_8 C3_8 H3A_8 111.2 . . ? C4_8 C3_8 H3A_8 111.2 . . ? C2_8 C3_8 H3B_8 111.2 . . ? C4_8 C3_8 H3B_8 111.2 . . ? H3A_8 C3_8 H3B_8 109.1 . . ? C5_8 C4_8 C3_8 104.76(15) . . ? C5_8 C4_8 H4A_8 110.8 . . ? C3_8 C4_8 H4A_8 110.8 . . ? C5_8 C4_8 H4B_8 110.8 . . ? C3_8 C4_8 H4B_8 110.8 . . ? H4A_8 C4_8 H4B_8 108.9 . . ? O1_8 C5_8 C4_8 107.27(15) . . ? O1_8 C5_8 H5A_8 110.3 . . ? C4_8 C5_8 H5A_8 110.3 . . ? O1_8 C5_8 H5B_8 110.3 . . ? C4_8 C5_8 H5B_8 110.3 . . ? H5A_8 C5_8 H5B_8 108.5 . . ? C2_91 O1_91 C5_91 107.13(17) . . ? C2_91 O1_91 K004 128.0(3) . . ? C5_91 O1_91 K004 120.3(2) . . ? O1_91 C2_91 C3_91 108.22(17) . . ? O1_91 C2_91 H2A_91 110.1 . . ? C3_91 C2_91 H2A_91 110.1 . . ? O1_91 C2_91 H2B_91 110.1 . . ? C3_91 C2_91 H2B_91 110.1 . . ? H2A_91 C2_91 H2B_91 108.4 . . ? C2_91 C3_91 C4_91 105.15(17) . . ? C2_91 C3_91 H3A_91 110.7 . . ? C4_91 C3_91 H3A_91 110.7 . . ? C2_91 C3_91 H3B_91 110.7 . . ? C4_91 C3_91 H3B_91 110.7 . . ? H3A_91 C3_91 H3B_91 108.8 . . ? C5_91 C4_91 C3_91 103.37(18) . . ? C5_91 C4_91 H4A_91 111.1 . . ? C3_91 C4_91 H4A_91 111.1 . . ? C5_91 C4_91 H4B_91 111.1 . . ? C3_91 C4_91 H4B_91 111.1 . . ? H4A_91 C4_91 H4B_91 109.1 . . ? O1_91 C5_91 C4_91 105.0(2) . . ? O1_91 C5_91 H5A_91 110.7 . . ? C4_91 C5_91 H5A_91 110.7 . . ? O1_91 C5_91 H5B_91 110.7 . . ? C4_91 C5_91 H5B_91 110.7 . . ? H5A_91 C5_91 H5B_91 108.8 . . ? C2_92 O1_92 C5_92 109.23(18) . . ? C2_92 O1_92 K004 131.3(6) . . ? C5_92 O1_92 K004 111.9(6) . . ? O1_92 C2_92 C3_92 107.7(2) . . ? O1_92 C2_92 H2A_92 110.2 . . ? C3_92 C2_92 H2A_92 110.2 . . ? O1_92 C2_92 H2B_92 110.2 . . ? C3_92 C2_92 H2B_92 110.2 . . ? H2A_92 C2_92 H2B_92 108.5 . . ? C2_92 C3_92 C4_92 103.2(2) . . ? C2_92 C3_92 H3A_92 111.1 . . ? C4_92 C3_92 H3A_92 111.1 . . ? C2_92 C3_92 H3B_92 111.1 . . ? C4_92 C3_92 H3B_92 111.1 . . ? H3A_92 C3_92 H3B_92 109.1 . . ? C5_92 C4_92 C3_92 103.0(2) . . ? C5_92 C4_92 H4A_92 111.2 . . ? C3_92 C4_92 H4A_92 111.2 . . ? C5_92 C4_92 H4B_92 111.2 . . ? C3_92 C4_92 H4B_92 111.2 . . ? H4A_92 C4_92 H4B_92 109.1 . . ? O1_92 C5_92 C4_92 107.3(2) . . ? O1_92 C5_92 K004 46.0(4) . . ? C4_92 C5_92 K004 149.6(4) . . ? O1_92 C5_92 H5A_92 110.3 . . ? C4_92 C5_92 H5A_92 110.3 . . ? K004 C5_92 H5A_92 75.3 . . ? O1_92 C5_92 H5B_92 110.3 . . ? C4_92 C5_92 H5B_92 110.3 . . ? K004 C5_92 H5B_92 95.0 . . ? H5A_92 C5_92 H5B_92 108.5 . . ? C2_10 O1_10 C5_10 106.58(15) . . ? C2_10 O1_10 K004 137.82(14) . . ? C5_10 O1_10 K004 110.27(12) . . ? O1_10 C2_10 C3_10 108.18(16) . . ? O1_10 C2_10 H2A_10 110.1 . . ? C3_10 C2_10 H2A_10 110.1 . . ? O1_10 C2_10 H2B_10 110.1 . . ? C3_10 C2_10 H2B_10 110.1 . . ? H2A_10 C2_10 H2B_10 108.4 . . ? C2_10 C3_10 C4_10 105.16(16) . . ? C2_10 C3_10 H3A_10 110.7 . . ? C4_10 C3_10 H3A_10 110.7 . . ? C2_10 C3_10 H3B_10 110.7 . . ? C4_10 C3_10 H3B_10 110.7 . . ? H3A_10 C3_10 H3B_10 108.8 . . ? C5_10 C4_10 C3_10 103.73(16) . . ? C5_10 C4_10 H4A_10 111.0 . . ? C3_10 C4_10 H4A_10 111.0 . . ? C5_10 C4_10 H4B_10 111.0 . . ? C3_10 C4_10 H4B_10 111.0 . . ? H4A_10 C4_10 H4B_10 109.0 . . ? O1_10 C5_10 C4_10 105.23(16) . . ? O1_10 C5_10 K004 46.81(9) . . ? C4_10 C5_10 K004 149.89(17) . . ? O1_10 C5_10 H5A_10 110.7 . . ? C4_10 C5_10 H5A_10 110.7 . . ? K004 C5_10 H5A_10 92.7 . . ? O1_10 C5_10 H5B_10 110.7 . . ? C4_10 C5_10 H5B_10 110.7 . . ? K004 C5_10 H5B_10 77.2 . . ? H5A_10 C5_10 H5B_10 108.8 . . ? 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 Ni01 S3_3 2.1610(6) . ? Ni01 S1_3 2.1764(5) . ? Ni01 S3_4 2.1784(5) . ? Ni01 S1_4 2.1804(6) . ? Ni02 S1_2 2.1634(5) . ? Ni02 S1_1 2.1699(6) . ? Ni02 S2_1 2.1796(5) . ? Ni02 S3_2 2.1868(6) . ? Ni02 K004 3.6154(6) . ? K004 O1_91 2.620(4) . ? K004 O1_10 2.6769(16) . ? K004 O1_8 2.6991(16) . ? K004 O1_92 2.716(9) . ? K004 S2_1 3.1628(6) . ? K004 C5_10 3.444(2) . ? K004 S3_2 3.4588(7) . ? K004 C2_8 3.500(3) . ? K004 C5_92 3.505(8) . ? K004 C17_1 3.524(2) . ? K00B O1_71 2.589(7) . ? K00B O1_62 2.597(4) . ? K00B O1_72 2.634(4) . ? K00B O1_53 2.641(10) . ? K00B O1_51 2.705(3) . ? K00B O1_61 2.778(5) . ? K00B O1_52 2.786(8) . ? K00B C2_53 2.956(13) . ? K00B S3_4 3.1225(7) . ? K00B C17_4 3.269(2) . ? K00B C16_4 3.315(2) . ? K00B C5_72 3.448(5) . ? S1_1 C3_1 1.7593(18) . ? S2_1 C3_1 1.7634(19) . ? C3_1 C4_1 1.353(3) . ? C4_1 N8_1 1.399(2) . ? C4_1 C5_1 1.534(2) . ? C5_1 C9_1 1.535(3) . ? C5_1 C10_1 1.536(3) . ? C5_1 C6_1 1.543(3) . ? C6_1 C7_1 1.540(3) . ? C6_1 H6A_1 0.9900 . ? C6_1 H6B_1 0.9900 . ? C7_1 N8_1 1.491(2) . ? C7_1 C12_1 1.520(2) . ? C7_1 C11_1 1.537(3) . ? N8_1 C13_1 1.437(2) . ? C9_1 H9A_1 0.9800 . ? C9_1 H9B_1 0.9800 . ? C9_1 H9C_1 0.9800 . ? C10_1 H10A_1 0.9800 . ? C10_1 H10B_1 0.9800 . ? C10_1 H10C_1 0.9800 . ? C11_1 H11A_1 0.9800 . ? C11_1 H11B_1 0.9800 . ? C11_1 H11C_1 0.9800 . ? C12_1 H12A_1 0.9800 . ? C12_1 H12B_1 0.9800 . ? C12_1 H12C_1 0.9800 . ? C13_1 C14_1 1.411(2) . ? C13_1 C18_1 1.412(2) . ? C14_1 C15_1 1.397(3) . ? C14_1 C19_1 1.521(2) . ? C15_1 C16_1 1.383(3) . ? C15_1 H15_1 0.9500 . ? C16_1 C17_1 1.384(3) . ? C16_1 H16_1 0.9500 . ? C17_1 C18_1 1.398(2) . ? C17_1 H17_1 0.9500 . ? C18_1 C22_1 1.520(2) . ? C19_1 C20_1 1.534(3) . ? C19_1 C21_1 1.538(3) . ? C19_1 H19_1 1.0000 . ? C20_1 H20A_1 0.9800 . ? C20_1 H20B_1 0.9800 . ? C20_1 H20C_1 0.9800 . ? C21_1 H21A_1 0.9800 . ? C21_1 H21B_1 0.9800 . ? C21_1 H21C_1 0.9800 . ? C22_1 C23_1 1.534(3) . ? C22_1 C24_1 1.536(3) . ? C22_1 H22_1 1.0000 . ? C23_1 H23A_1 0.9800 . ? C23_1 H23B_1 0.9800 . ? C23_1 H23C_1 0.9800 . ? C24_1 H24A_1 0.9800 . ? C24_1 H24B_1 0.9800 . ? C24_1 H24C_1 0.9800 . ? S1_2 C2_2 1.7492(19) . ? C2_2 C4_2 1.360(3) . ? C2_2 S3_2 1.7625(19) . ? C4_2 N8_2 1.396(2) . ? C4_2 C5_2 1.533(2) . ? C5_2 C10_2 1.533(3) . ? C5_2 C9_2 1.534(3) . ? C5_2 C6_2 1.542(3) . ? C6_2 C7_2 1.537(3) . ? C6_2 H6A_2 0.9900 . ? C6_2 H6B_2 0.9900 . ? C7_2 N8_2 1.492(2) . ? C7_2 C11_2 1.519(3) . ? C7_2 C12_2 1.537(3) . ? N8_2 C13_2 1.442(2) . ? C9_2 H9A_2 0.9800 . ? C9_2 H9B_2 0.9800 . ? C9_2 H9C_2 0.9800 . ? C10_2 H10A_2 0.9800 . ? C10_2 H10B_2 0.9800 . ? C10_2 H10C_2 0.9800 . ? C11_2 H11A_2 0.9800 . ? C11_2 H11B_2 0.9800 . ? C11_2 H11C_2 0.9800 . ? C12_2 H12A_2 0.9800 . ? C12_2 H12B_2 0.9800 . ? C12_2 H12C_2 0.9800 . ? C13_2 C18_2 1.404(3) . ? C13_2 C14_2 1.407(3) . ? C14_2 C15_2 1.394(3) . ? C14_2 C19_2 1.520(3) . ? C15_2 C16_2 1.384(3) . ? C15_2 H15_2 0.9500 . ? C16_2 C17_2 1.375(3) . ? C16_2 H16_2 0.9500 . ? C17_2 C18_2 1.402(3) . ? C17_2 H17_2 0.9500 . ? C18_2 C22_2 1.512(3) . ? C19_2 C21_2 1.531(3) . ? C19_2 C20_2 1.534(3) . ? C19_2 H19_2 1.0000 . ? C20_2 H20A_2 0.9800 . ? C20_2 H20B_2 0.9800 . ? C20_2 H20C_2 0.9800 . ? C21_2 H21A_2 0.9800 . ? C21_2 H21B_2 0.9800 . ? C21_2 H21C_2 0.9800 . ? C22_2 C24_2 1.529(3) . ? C22_2 C23_2 1.537(3) . ? C22_2 H22_2 1.0000 . ? C23_2 H23A_2 0.9800 . ? C23_2 H23B_2 0.9800 . ? C23_2 H23C_2 0.9800 . ? C24_2 H24A_2 0.9800 . ? C24_2 H24B_2 0.9800 . ? C24_2 H24C_2 0.9800 . ? S1_3 C2_3 1.7488(19) . ? C2_3 C4_3 1.368(3) . ? C2_3 S3_3 1.7534(19) . ? C4_3 N8_3 1.382(2) . ? C4_3 C5_3 1.533(2) . ? C5_3 C6_3 1.536(3) . ? C5_3 C10_3 1.537(3) . ? C5_3 C9_3 1.549(3) . ? C6_3 C7_3 1.543(3) . ? C6_3 H6A_3 0.9900 . ? C6_3 H6B_3 0.9900 . ? C7_3 N8_3 1.497(2) . ? C7_3 C12_3 1.513(3) . ? C7_3 C11_3 1.520(3) . ? N8_3 C13_3 1.436(2) . ? C9_3 H9A_3 0.9800 . ? C9_3 H9B_3 0.9800 . ? C9_3 H9C_3 0.9800 . ? C10_3 H10A_3 0.9800 . ? C10_3 H10B_3 0.9800 . ? C10_3 H10C_3 0.9800 . ? C11_3 H11A_3 0.9800 . ? C11_3 H11B_3 0.9800 . ? C11_3 H11C_3 0.9800 . ? C12_3 H12A_3 0.9800 . ? C12_3 H12B_3 0.9800 . ? C12_3 H12C_3 0.9800 . ? C13_3 C18_3 1.405(3) . ? C13_3 C14_3 1.409(3) . ? C14_3 C15_3 1.393(3) . ? C14_3 C22_3 1.519(3) . ? C15_3 C16_3 1.384(3) . ? C15_3 H15_3 0.9500 . ? C16_3 C17_3 1.383(3) . ? C16_3 H16_3 0.9500 . ? C17_3 C18_3 1.395(3) . ? C17_3 H17_3 0.9500 . ? C18_3 C19_3 1.522(3) . ? C19_3 C21_3 1.534(3) . ? C19_3 C20_3 1.536(3) . ? C19_3 H19_3 1.0000 . ? C20_3 H20A_3 0.9800 . ? C20_3 H20B_3 0.9800 . ? C20_3 H20C_3 0.9800 . ? C21_3 H21A_3 0.9800 . ? C21_3 H21B_3 0.9800 . ? C21_3 H21C_3 0.9800 . ? C22_3 C24_3 1.533(3) . ? C22_3 C23_3 1.533(3) . ? C22_3 H22_3 1.0000 . ? C23_3 H23A_3 0.9800 . ? C23_3 H23B_3 0.9800 . ? C23_3 H23C_3 0.9800 . ? C24_3 H24A_3 0.9800 . ? C24_3 H24B_3 0.9800 . ? C24_3 H24C_3 0.9800 . ? S1_4 C2_4 1.7644(19) . ? C2_4 C4_4 1.348(3) . ? C2_4 S3_4 1.7668(19) . ? C4_4 N8_4 1.408(2) . ? C4_4 C5_4 1.536(3) . ? C5_4 C9_4 1.535(3) . ? C5_4 C10_4 1.539(3) . ? C5_4 C6_4 1.545(3) . ? C6_4 C7_4 1.537(3) . ? C6_4 H6A_4 0.9900 . ? C6_4 H6B_4 0.9900 . ? C7_4 N8_4 1.490(2) . ? C7_4 C12_4 1.524(3) . ? C7_4 C11_4 1.540(3) . ? N8_4 C13_4 1.435(2) . ? C9_4 H9A_4 0.9800 . ? C9_4 H9B_4 0.9800 . ? C9_4 H9C_4 0.9800 . ? C10_4 H10A_4 0.9800 . ? C10_4 H10B_4 0.9800 . ? C10_4 H10C_4 0.9800 . ? C11_4 H11A_4 0.9800 . ? C11_4 H11B_4 0.9800 . ? C11_4 H11C_4 0.9800 . ? C12_4 H12A_4 0.9800 . ? C12_4 H12B_4 0.9800 . ? C12_4 H12C_4 0.9800 . ? C13_4 C14_4 1.412(3) . ? C13_4 C18_4 1.412(3) . ? C14_4 C15_4 1.398(3) . ? C14_4 C19_4 1.515(3) . ? C15_4 C16_4 1.379(3) . ? C15_4 H15_4 0.9500 . ? C16_4 C17_4 1.389(3) . ? C16_4 H16_4 1.0000 . ? C17_4 C18_4 1.394(3) . ? C17_4 H17_4 1.0000 . ? C18_4 C22_4 1.516(3) . ? C19_4 C20_4 1.530(3) . ? C19_4 C21_4 1.536(3) . ? C19_4 H19_4 1.0000 . ? C20_4 H20A_4 0.9800 . ? C20_4 H20B_4 0.9800 . ? C20_4 H20C_4 0.9800 . ? C21_4 H21A_4 0.9800 . ? C21_4 H21B_4 0.9800 . ? C21_4 H21C_4 0.9800 . ? C22_4 C23_4 1.532(3) . ? C22_4 C24_4 1.534(3) . ? C22_4 H22_4 1.0000 . ? C23_4 H23A_4 0.9800 . ? C23_4 H23B_4 0.9800 . ? C23_4 H23C_4 0.9800 . ? C24_4 H24A_4 0.9800 . ? C24_4 H24B_4 0.9800 . ? C24_4 H24C_4 0.9800 . ? O1_51 C2_51 1.422(2) . ? O1_51 C5_51 1.424(2) . ? C2_51 C3_51 1.485(2) . ? C2_51 H2A_51 0.9900 . ? C2_51 H2B_51 0.9900 . ? C3_51 C4_51 1.512(3) . ? C3_51 H3A_51 0.9900 . ? C3_51 H3B_51 0.9900 . ? C4_51 C5_51 1.495(2) . ? C4_51 H4A_51 0.9900 . ? C4_51 H4B_51 0.9900 . ? C5_51 H5A_51 0.9900 . ? C5_51 H5B_51 0.9900 . ? O1_52 C2_52 1.422(2) . ? O1_52 C5_52 1.425(2) . ? C2_52 C3_52 1.485(3) . ? C2_52 H2A_52 0.9900 . ? C2_52 H2B_52 0.9900 . ? C3_52 C4_52 1.514(3) . ? C3_52 H3A_52 0.9900 . ? C3_52 H3B_52 0.9900 . ? C4_52 C5_52 1.497(3) . ? C4_52 H4A_52 0.9900 . ? C4_52 H4B_52 0.9900 . ? C5_52 H5A_52 0.9900 . ? C5_52 H5B_52 0.9900 . ? O1_53 C2_53 1.422(2) . ? O1_53 C5_53 1.426(2) . ? C2_53 C3_53 1.480(3) . ? C2_53 H2A_53 0.9900 . ? C2_53 H2B_53 0.9900 . ? C3_53 C4_53 1.510(3) . ? C3_53 H3A_53 0.9900 . ? C3_53 H3B_53 0.9900 . ? C4_53 C5_53 1.497(3) . ? C4_53 H4A_53 0.9900 . ? C4_53 H4B_53 0.9900 . ? C5_53 H5A_53 0.9900 . ? C5_53 H5B_53 0.9900 . ? O1_61 C2_61 1.427(2) . ? O1_61 C5_61 1.431(2) . ? C2_61 C3_61 1.484(2) . ? C2_61 H2A_61 0.9900 . ? C2_61 H2B_61 0.9900 . ? C3_61 C4_61 1.512(3) . ? C3_61 H3A_61 0.9900 . ? C3_61 H3B_61 0.9900 . ? C4_61 C5_61 1.501(2) . ? C4_61 H4A_61 0.9900 . ? C4_61 H4B_61 0.9900 . ? C5_61 H5A_61 0.9900 . ? C5_61 H5B_61 0.9900 . ? O1_62 C2_62 1.425(2) . ? O1_62 C5_62 1.428(2) . ? C2_62 C3_62 1.485(2) . ? C2_62 H2A_62 0.9900 . ? C2_62 H2B_62 0.9900 . ? C3_62 C4_62 1.515(3) . ? C3_62 H3A_62 0.9900 . ? C3_62 H3B_62 0.9900 . ? C4_62 C5_62 1.502(2) . ? C4_62 H4A_62 0.9900 . ? C4_62 H4B_62 0.9900 . ? C5_62 H5A_62 0.9900 . ? C5_62 H5B_62 0.9900 . ? O1_71 C2_71 1.423(2) . ? O1_71 C5_71 1.427(2) . ? C2_71 C3_71 1.479(2) . ? C2_71 H2A_71 0.9900 . ? C2_71 H2B_71 0.9900 . ? C3_71 C4_71 1.509(3) . ? C3_71 H3A_71 0.9900 . ? C3_71 H3B_71 0.9900 . ? C4_71 C5_71 1.497(3) . ? C4_71 H4A_71 0.9900 . ? C4_71 H4B_71 0.9900 . ? C5_71 H5A_71 0.9900 . ? C5_71 H5B_71 0.9900 . ? O1_72 C2_72 1.423(2) . ? O1_72 C5_72 1.427(2) . ? C2_72 C3_72 1.480(2) . ? C2_72 H2A_72 0.9900 . ? C2_72 H2B_72 0.9900 . ? C3_72 C4_72 1.510(3) . ? C3_72 H3A_72 0.9900 . ? C3_72 H3B_72 0.9900 . ? C4_72 C5_72 1.498(2) . ? C4_72 H4A_72 0.9900 . ? C4_72 H4B_72 0.9900 . ? C5_72 H5A_72 0.9900 . ? C5_72 H5B_72 0.9900 . ? O1_8 C5_8 1.429(2) . ? O1_8 C2_8 1.431(2) . ? C2_8 C3_8 1.492(2) . ? C2_8 H2A_8 0.9900 . ? C2_8 H2B_8 0.9900 . ? C3_8 C4_8 1.513(2) . ? C3_8 H3A_8 0.9900 . ? C3_8 H3B_8 0.9900 . ? C4_8 C5_8 1.499(2) . ? C4_8 H4A_8 0.9900 . ? C4_8 H4B_8 0.9900 . ? C5_8 H5A_8 0.9900 . ? C5_8 H5B_8 0.9900 . ? O1_91 C2_91 1.425(2) . ? O1_91 C5_91 1.430(2) . ? C2_91 C3_91 1.481(2) . ? C2_91 H2A_91 0.9900 . ? C2_91 H2B_91 0.9900 . ? C3_91 C4_91 1.511(2) . ? C3_91 H3A_91 0.9900 . ? C3_91 H3B_91 0.9900 . ? C4_91 C5_91 1.499(2) . ? C4_91 H4A_91 0.9900 . ? C4_91 H4B_91 0.9900 . ? C5_91 H5A_91 0.9900 . ? C5_91 H5B_91 0.9900 . ? O1_92 C2_92 1.423(2) . ? O1_92 C5_92 1.424(2) . ? C2_92 C3_92 1.485(3) . ? C2_92 H2A_92 0.9900 . ? C2_92 H2B_92 0.9900 . ? C3_92 C4_92 1.513(3) . ? C3_92 H3A_92 0.9900 . ? C3_92 H3B_92 0.9900 . ? C4_92 C5_92 1.498(3) . ? C4_92 H4A_92 0.9900 . ? C4_92 H4B_92 0.9900 . ? C5_92 H5A_92 0.9900 . ? C5_92 H5B_92 0.9900 . ? O1_10 C2_10 1.424(2) . ? O1_10 C5_10 1.430(2) . ? C2_10 C3_10 1.482(2) . ? C2_10 H2A_10 0.9900 . ? C2_10 H2B_10 0.9900 . ? C3_10 C4_10 1.511(2) . ? C3_10 H3A_10 0.9900 . ? C3_10 H3B_10 0.9900 . ? C4_10 C5_10 1.497(2) . ? C4_10 H4A_10 0.9900 . ? C4_10 H4B_10 0.9900 . ? C5_10 H5A_10 0.9900 . ? C5_10 H5B_10 0.9900 . ?