#------------------------------------------------------------------------------ #$Date: 2019-07-23 06:01:42 +0300 (Tue, 23 Jul 2019) $ #$Revision: 217214 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/32/7233235.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_7233235 loop_ _publ_author_name 'Pembere, Anthony M.' 'Cui, Chaonan' 'Anumula, Rajini' 'Wu, Huiming' 'An, Pan' 'Liang, Tongling' 'Luo, Zhixun' _publ_section_title ; A Hexagonal Ni6 Cluster Protected by 2-Phenylethanethiol for Catalytic Conversion of Toluene to Benzaldehyde ; _journal_name_full 'Physical Chemistry Chemical Physics' _journal_paper_doi 10.1039/C9CP02964H _journal_year 2019 _chemical_formula_moiety 'C96 H108 Ni6 S12' _chemical_formula_sum 'C96 H108 Ni6 S12' _chemical_formula_weight 1998.80 _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' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2018-05-21 _audit_creation_method ; Olex2 1.2 (compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492) ; _audit_update_record ; ???? ; _cell_angle_alpha 90 _cell_angle_beta 92.071(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.244(3) _cell_length_b 12.415(3) _cell_length_c 32.461(9) _cell_measurement_reflns_used 14461 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 27.4797 _cell_measurement_theta_min 1.2554 _cell_volume 4528(2) _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'CIFTAB (Sheldrick, 2014)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 173.15 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'MM007-HF CCD(Saturn 724+)' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_radiation_monochromator Confocal _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0510 _diffrn_reflns_av_unetI/netI 0.0505 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_number 32180 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.507 _diffrn_reflns_theta_min 1.939 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 1.545 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.85297 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.466 _exptl_crystal_description plate _exptl_crystal_F_000 2088 _exptl_crystal_size_max 0.171 _exptl_crystal_size_mid 0.142 _exptl_crystal_size_min 0.051 _refine_diff_density_max 0.400 _refine_diff_density_min -0.495 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 514 _refine_ls_number_reflns 10290 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.126 _refine_ls_R_factor_all 0.0572 _refine_ls_R_factor_gt 0.0498 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0089P)^2^+8.5062P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0836 _refine_ls_wR_factor_ref 0.0872 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9319 _reflns_number_total 10290 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cp02964h1.cif _cod_data_source_block mx7095l _cod_database_code 7233235 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.925 _shelx_estimated_absorpt_t_min 0.778 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C24(H24A,H24B), C31(H31A,H31B), C32(H32A,H32B), C39(H39A,H39B), C40(H40A,H40B), C47(H47A,H47B), C48(H48A,H48B) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46) ; _shelx_res_file ; TITL mx7095l_a.res in P2(1)/n mx7095l.res created by SHELXL-2016/6 at 09:30:14 on 21-May-2018 CELL 0.71073 11.244 12.4146 32.4609 90 92.071 90 ZERR 2 0.0032 0.0034 0.0086 0 0.005 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Ni S UNIT 192 216 12 24 L.S. 4 0 0 PLAN 20 SIZE 0.171 0.142 0.051 TEMP -100 BOND $H list 4 fmap 2 53 ACTA CONF HTAB OMIT 0 0 2 OMIT -1 2 1 OMIT 1 2 11 OMIT 1 2 10 OMIT -2 4 2 OMIT 5 6 0 OMIT -3 8 4 OMIT 0 1 3 OMIT -3 9 6 OMIT 1 4 13 OMIT 2 3 16 OMIT 3 3 23 OMIT 1 7 18 REM REM REM WGHT 0.008900 8.506200 FVAR 0.26770 NI1 3 0.255686 0.438359 0.466280 11.00000 0.01288 0.01304 = 0.01519 -0.00011 0.00155 0.00067 S1 4 0.345198 0.303708 0.436498 11.00000 0.01460 0.01622 = 0.01632 -0.00168 0.00108 0.00181 C1 1 0.427384 0.386490 0.316313 11.00000 0.01601 0.01881 = 0.01888 -0.00121 -0.00142 0.00322 S2 4 0.628104 0.262329 0.468657 11.00000 0.01339 0.01576 = 0.01672 -0.00159 0.00054 -0.00084 NI2 3 0.450693 0.286361 0.494409 11.00000 0.01245 0.01527 = 0.01576 -0.00012 0.00078 0.00054 C2 1 0.403739 0.338343 0.278211 11.00000 0.02546 0.02498 = 0.02606 -0.00735 -0.00027 -0.00235 AFIX 43 H2 2 0.349241 0.279948 0.276173 11.00000 -1.20000 AFIX 0 NI3 3 0.691419 0.338569 0.527488 11.00000 0.01256 0.01402 = 0.01434 -0.00098 0.00102 -0.00129 C3 1 0.458704 0.374384 0.242982 11.00000 0.03915 0.03491 = 0.01902 -0.00999 0.00305 -0.00159 AFIX 43 H3 2 0.440420 0.341584 0.217080 11.00000 -1.20000 AFIX 0 S3 4 0.725061 0.439840 0.582369 11.00000 0.01452 0.01479 = 0.01490 -0.00079 0.00093 0.00020 S4 4 0.547069 0.244700 0.552438 11.00000 0.01427 0.01614 = 0.01649 -0.00085 0.00122 -0.00190 C4 1 0.539688 0.457733 0.245754 11.00000 0.02891 0.03250 = 0.02365 0.00200 0.00626 0.00123 AFIX 43 H4 2 0.577411 0.482280 0.221775 11.00000 -1.20000 AFIX 0 S5 4 0.283829 0.337845 0.521287 11.00000 0.01479 0.01596 = 0.01654 0.00051 0.00128 0.00115 C5 1 0.565904 0.505501 0.283442 11.00000 0.02247 0.02675 = 0.02693 0.00103 -0.00136 -0.00358 AFIX 43 H5 2 0.622102 0.562576 0.285414 11.00000 -1.20000 AFIX 0 S6 4 0.156248 0.569433 0.494277 11.00000 0.01319 0.01493 = 0.01517 0.00014 0.00201 0.00048 C6 1 0.510049 0.470055 0.318490 11.00000 0.02459 0.02340 = 0.01643 -0.00103 -0.00052 -0.00020 AFIX 43 H6 2 0.528537 0.503313 0.344290 11.00000 -1.20000 AFIX 0 C7 1 0.359339 0.351636 0.353466 11.00000 0.01780 0.01852 = 0.02117 -0.00577 -0.00134 0.00100 AFIX 23 H7A 2 0.323671 0.280018 0.347777 11.00000 -1.20000 H7B 2 0.293410 0.403044 0.357409 11.00000 -1.20000 AFIX 0 C8 1 0.434909 0.345210 0.393336 11.00000 0.01354 0.02113 = 0.01650 -0.00202 0.00039 0.00181 AFIX 23 H8A 2 0.470880 0.416521 0.399379 11.00000 -1.20000 H8B 2 0.500252 0.292872 0.389928 11.00000 -1.20000 AFIX 0 C9 1 0.539645 0.061504 0.405374 11.00000 0.02661 0.00927 = 0.02334 -0.00250 0.00090 0.00009 C10 1 0.426995 0.048181 0.386955 11.00000 0.02318 0.01888 = 0.03203 -0.00340 0.00323 -0.00193 AFIX 43 H10 2 0.361037 0.035392 0.403772 11.00000 -1.20000 AFIX 0 C11 1 0.409126 0.053219 0.344468 11.00000 0.03453 0.02917 = 0.02950 -0.00420 -0.01356 -0.00095 AFIX 43 H11 2 0.331474 0.043976 0.332475 11.00000 -1.20000 AFIX 0 C12 1 0.504165 0.071661 0.319613 11.00000 0.05207 0.02892 = 0.02087 -0.00173 -0.00004 -0.00435 AFIX 43 H12 2 0.492495 0.074766 0.290505 11.00000 -1.20000 AFIX 0 C13 1 0.616680 0.085575 0.337614 11.00000 0.04188 0.03028 = 0.02909 -0.00383 0.01162 -0.00627 AFIX 43 H13 2 0.682487 0.098376 0.320729 11.00000 -1.20000 AFIX 0 C14 1 0.634075 0.080955 0.380202 11.00000 0.02543 0.02302 = 0.02740 -0.00336 0.00280 -0.00203 AFIX 43 H14 2 0.711610 0.091260 0.392154 11.00000 -1.20000 AFIX 0 C15 1 0.555286 0.049782 0.451588 11.00000 0.02513 0.01531 = 0.02174 -0.00226 0.00264 -0.00091 AFIX 23 H15A 2 0.571172 -0.027108 0.457715 11.00000 -1.20000 H15B 2 0.478575 0.068172 0.463877 11.00000 -1.20000 AFIX 0 C16 1 0.652400 0.116171 0.473608 11.00000 0.01962 0.01723 = 0.02543 -0.00140 -0.00107 0.00414 AFIX 23 H16A 2 0.730170 0.097721 0.462107 11.00000 -1.20000 H16B 2 0.655854 0.096734 0.503205 11.00000 -1.20000 AFIX 0 C17 1 0.792880 0.308101 0.666457 11.00000 0.01657 0.02650 = 0.02768 0.01233 -0.00371 0.00528 C18 1 0.705737 0.230691 0.673904 11.00000 0.02460 0.03780 = 0.04898 0.02229 -0.00663 -0.00438 AFIX 43 H18 2 0.693181 0.172707 0.655150 11.00000 -1.20000 AFIX 0 C19 1 0.637856 0.238330 0.708470 11.00000 0.02591 0.07481 = 0.06419 0.04819 0.00485 0.00268 AFIX 43 H19 2 0.579292 0.185196 0.713445 11.00000 -1.20000 AFIX 0 C20 1 0.654459 0.321860 0.735545 11.00000 0.03861 0.08687 = 0.04819 0.04696 0.02361 0.02928 AFIX 43 H20 2 0.606527 0.327017 0.758972 11.00000 -1.20000 AFIX 0 C21 1 0.740273 0.398522 0.729032 11.00000 0.04921 0.05419 = 0.02668 0.01825 0.01127 0.03017 AFIX 43 H21 2 0.752544 0.455921 0.748068 11.00000 -1.20000 AFIX 0 C22 1 0.808519 0.391169 0.694473 11.00000 0.02815 0.03532 = 0.02670 0.00763 0.00311 0.00951 AFIX 43 H22 2 0.867346 0.444366 0.689927 11.00000 -1.20000 AFIX 0 C23 1 0.868449 0.299496 0.628987 11.00000 0.02177 0.02138 = 0.02327 0.00120 -0.00255 0.00454 AFIX 23 H23A 2 0.836705 0.240834 0.611096 11.00000 -1.20000 H23B 2 0.950525 0.279601 0.638080 11.00000 -1.20000 AFIX 0 C24 1 0.872781 0.402761 0.603821 11.00000 0.01602 0.02306 = 0.02089 0.00117 -0.00176 0.00082 AFIX 23 H24A 2 0.927977 0.392949 0.581039 11.00000 -1.20000 H24B 2 0.903899 0.461963 0.621573 11.00000 -1.20000 AFIX 0 C25 1 0.309630 0.270091 0.646421 11.00000 0.01430 0.02307 = 0.01787 -0.00078 -0.00072 -0.00733 C26 1 0.243909 0.363578 0.638670 11.00000 0.02048 0.02368 = 0.01760 -0.00194 0.00233 -0.00336 AFIX 43 H26 2 0.254624 0.402281 0.613832 11.00000 -1.20000 AFIX 0 C27 1 0.163115 0.401047 0.666622 11.00000 0.01901 0.02995 = 0.02669 -0.00582 -0.00031 -0.00016 AFIX 43 H27 2 0.118642 0.464665 0.660821 11.00000 -1.20000 AFIX 0 C28 1 0.147493 0.345430 0.703005 11.00000 0.02013 0.04834 = 0.02163 -0.00593 0.00717 -0.00268 AFIX 43 H28 2 0.091512 0.370114 0.722100 11.00000 -1.20000 AFIX 0 C29 1 0.213906 0.253705 0.711375 11.00000 0.02604 0.04238 = 0.01637 0.00307 0.00247 -0.00920 AFIX 43 H29 2 0.204363 0.216215 0.736554 11.00000 -1.20000 AFIX 0 C30 1 0.294251 0.215979 0.683367 11.00000 0.02209 0.02805 = 0.01909 0.00579 -0.00023 -0.00520 AFIX 43 H30 2 0.339110 0.152742 0.689447 11.00000 -1.20000 AFIX 0 C31 1 0.391197 0.223823 0.614682 11.00000 0.01809 0.01650 = 0.02234 0.00148 0.00299 -0.00059 AFIX 23 H31A 2 0.341650 0.194821 0.591413 11.00000 -1.20000 H31B 2 0.435920 0.162818 0.627330 11.00000 -1.20000 AFIX 0 C32 1 0.479906 0.303716 0.597711 11.00000 0.01659 0.01820 = 0.01602 -0.00061 0.00271 -0.00138 AFIX 23 H32A 2 0.542487 0.320236 0.619011 11.00000 -1.20000 H32B 2 0.438776 0.371671 0.589985 11.00000 -1.20000 AFIX 0 C33 1 0.026679 0.128613 0.559915 11.00000 0.01690 0.01879 = 0.02179 0.00051 0.00364 0.00031 C34 1 -0.078230 0.094786 0.539748 11.00000 0.01942 0.01808 = 0.02634 0.00110 -0.00162 0.00115 AFIX 43 H34 2 -0.111896 0.137128 0.517915 11.00000 -1.20000 AFIX 0 C35 1 -0.134489 0.000102 0.551034 11.00000 0.01928 0.02554 = 0.03450 -0.00190 -0.00132 -0.00271 AFIX 43 H35 2 -0.206125 -0.021723 0.537026 11.00000 -1.20000 AFIX 0 C36 1 -0.085958 -0.062254 0.582696 11.00000 0.02285 0.02096 = 0.03922 0.00443 0.00162 -0.00335 AFIX 43 H36 2 -0.124057 -0.127153 0.590375 11.00000 -1.20000 AFIX 0 C37 1 0.018368 -0.030006 0.603239 11.00000 0.02885 0.03317 = 0.04239 0.01805 -0.00827 -0.00246 AFIX 43 H37 2 0.051545 -0.072330 0.625162 11.00000 -1.20000 AFIX 0 C38 1 0.073945 0.064344 0.591595 11.00000 0.02055 0.03012 = 0.03954 0.00842 -0.00679 -0.00323 AFIX 43 H38 2 0.145880 0.085592 0.605549 11.00000 -1.20000 AFIX 0 C39 1 0.086395 0.232539 0.548639 11.00000 0.01620 0.01640 = 0.02599 0.00000 0.00134 0.00066 AFIX 23 H39A 2 0.116779 0.268371 0.574153 11.00000 -1.20000 H39B 2 0.026689 0.280840 0.535174 11.00000 -1.20000 AFIX 0 C40 1 0.188908 0.216556 0.519916 11.00000 0.01870 0.01559 = 0.02298 0.00209 0.00089 0.00022 AFIX 23 H40A 2 0.157419 0.203873 0.491454 11.00000 -1.20000 H40B 2 0.236355 0.152891 0.528728 11.00000 -1.20000 AFIX 0 C41 1 0.081997 0.673394 0.611233 11.00000 0.02215 0.01483 = 0.01879 -0.00276 0.00188 -0.00038 C42 1 0.188925 0.682380 0.634456 11.00000 0.01687 0.02994 = 0.02463 -0.00354 0.00375 -0.00242 AFIX 43 H42 2 0.262307 0.683867 0.620851 11.00000 -1.20000 AFIX 0 C43 1 0.188871 0.689077 0.676753 11.00000 0.02378 0.03430 = 0.02556 -0.00614 -0.00203 -0.00186 AFIX 43 H43 2 0.262042 0.695011 0.692153 11.00000 -1.20000 AFIX 0 C44 1 0.082520 0.687200 0.696962 11.00000 0.03189 0.03877 = 0.01453 -0.00744 0.00324 -0.00304 AFIX 43 H44 2 0.082759 0.691598 0.726182 11.00000 -1.20000 AFIX 0 C45 1 -0.024323 0.678890 0.674489 11.00000 0.02361 0.02793 = 0.02190 -0.00298 0.00652 0.00046 AFIX 43 H45 2 -0.097520 0.677713 0.688211 11.00000 -1.20000 AFIX 0 C46 1 -0.023631 0.672310 0.631853 11.00000 0.01891 0.01949 = 0.02249 -0.00240 0.00043 -0.00141 AFIX 43 H46 2 -0.096969 0.666962 0.616518 11.00000 -1.20000 AFIX 0 C47 1 0.082655 0.665671 0.564601 11.00000 0.01734 0.02215 = 0.01693 -0.00060 0.00205 0.00177 AFIX 23 H47A 2 0.120583 0.731019 0.553537 11.00000 -1.20000 H47B 2 -0.000432 0.663131 0.553462 11.00000 -1.20000 AFIX 0 C48 1 0.149441 0.565903 0.550011 11.00000 0.01854 0.01550 = 0.01534 0.00126 0.00222 0.00306 AFIX 23 H48A 2 0.107749 0.499853 0.558641 11.00000 -1.20000 H48B 2 0.230971 0.564890 0.562586 11.00000 -1.20000 AFIX 0 HKLF 4 REM mx7095l_a.res in P2(1)/n REM R1 = 0.0498 for 9319 Fo > 4sig(Fo) and 0.0572 for all 10290 data REM 514 parameters refined using 0 restraints END WGHT 0.0089 8.5055 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+1 HTAB C7 S3_$1 EQIV $2 -x+1, -y, -z+1 HTAB C15 S4_$2 HTAB C16 S4 HTAB C24 S6_$1 HTAB C31 S5 HTAB C32 S5 EQIV $3 -x, -y+1, -z+1 HTAB C39 S6_$3 HTAB C47 S2_$1 HTAB C48 S2_$1 REM Highest difference peak 0.400, deepest hole -0.495, 1-sigma level 0.092 Q1 1 0.3392 0.4948 0.4826 11.00000 0.05 0.40 Q2 1 0.2557 0.3028 0.6386 11.00000 0.05 0.38 Q3 1 0.4811 0.3151 0.5411 11.00000 0.05 0.38 Q4 1 0.6029 0.3867 0.5186 11.00000 0.05 0.38 Q5 1 0.5143 0.3659 0.5026 11.00000 0.05 0.38 Q6 1 0.5187 0.2513 0.5229 11.00000 0.05 0.37 Q7 1 0.0158 0.7126 0.6191 11.00000 0.05 0.37 Q8 1 0.5975 0.3633 0.6414 11.00000 0.05 0.35 Q9 1 0.3090 0.4267 0.5014 11.00000 0.05 0.35 Q10 1 0.3656 0.2253 0.4787 11.00000 0.05 0.35 Q11 1 0.5622 0.1431 0.5013 11.00000 0.05 0.35 Q12 1 0.2126 0.6652 0.5018 11.00000 0.05 0.34 Q13 1 0.4497 0.3739 0.4867 11.00000 0.05 0.33 Q14 1 0.3931 0.3449 0.3796 11.00000 0.05 0.33 Q15 1 0.2276 0.3738 0.5016 11.00000 0.05 0.33 Q16 1 0.4831 0.0584 0.3988 11.00000 0.05 0.33 Q17 1 0.4341 0.3470 0.3003 11.00000 0.05 0.32 Q18 1 0.3562 0.2025 0.4219 11.00000 0.05 0.32 Q19 1 -0.0280 0.0785 0.5559 11.00000 0.05 0.31 Q20 1 0.3352 0.3856 0.5431 11.00000 0.05 0.31 ; _shelx_res_checksum 60227 _shelx_hkl_file ; 0 0 1 -0.33 0.28 0 0 -1 -0.08 0.10 0 0 -2 0.39 0.22 0 0 3 0.74 0.34 0 0 3 -0.01 0.83 0 0 4 3422.21 64.96 0 0 5 -0.47 0.87 0 0 5 2.76 2.09 0 0 6 2825.25 53.49 0 0 6 2590.40 50.25 0 0 -7 2.98 1.44 0 0 -7 5.35 2.44 0 0 7 6.15 2.42 0 0 -8 4.91 1.83 0 0 8 2.87 1.60 0 0 -8 8.03 2.32 0 0 8 3.40 2.23 0 0 -9 -0.72 1.35 0 0 9 0.47 0.92 0 0 -9 3.94 1.87 0 0 9 6.48 2.62 0 0 -10 27.60 2.76 0 0 10 18.61 1.89 0 0 -10 26.17 5.07 0 0 10 28.77 5.93 0 0 -11 2.28 1.03 0 0 11 0.99 1.03 0 0 -11 2.24 1.71 0 0 11 2.26 2.18 0 0 -12 387.42 19.16 0 0 12 383.16 19.87 0 0 -13 2.89 1.61 0 0 13 4.81 2.07 0 0 13 2.40 1.41 0 0 -14 1848.06 42.53 0 0 14 1826.24 41.96 0 0 -15 -0.49 1.31 0 0 15 0.50 0.76 0 0 -15 4.10 2.31 0 0 -16 288.04 14.56 0 0 16 240.07 4.64 0 0 -16 244.27 13.09 0 0 17 0.51 1.22 0 0 -18 47.29 3.40 0 0 18 41.49 3.08 0 0 -18 56.71 11.44 0 0 -19 0.86 1.43 0 0 19 1.61 1.07 0 0 -19 -0.19 2.35 0 0 -20 122.02 9.49 0 0 20 98.14 8.54 0 0 -20 134.70 22.94 0 0 -21 5.72 2.39 0 0 21 1.46 1.00 0 0 -22 5.73 2.36 0 0 22 1.15 1.26 0 0 -22 5.08 3.17 0 0 -23 6.73 2.55 0 0 23 0.05 0.92 0 0 -23 6.26 3.40 0 0 -24 3.79 1.29 0 0 24 0.73 0.99 0 0 -24 2.22 2.45 0 0 -25 1.90 1.52 0 0 25 0.08 0.86 0 0 -25 -1.69 3.58 0 0 -26 2.17 1.12 0 0 26 5.68 2.34 0 0 -26 4.68 2.37 0 0 27 -0.58 1.07 0 0 -27 4.38 4.94 0 0 -28 398.93 25.38 0 0 -28 423.05 27.66 0 0 -29 -0.06 1.18 0 0 -29 6.37 4.03 0 0 -30 272.36 6.96 0 0 -30 294.35 19.03 0 0 -31 2.32 1.79 0 0 -31 4.12 4.00 0 0 -32 579.91 36.08 0 0 -33 6.54 4.27 0 0 -34 983.86 46.12 0 0 -35 1.96 3.45 0 0 -36 752.88 39.90 0 0 -37 -0.48 2.45 0 0 -39 9.49 4.23 0 0 -40 37.40 9.62 0 0 -41 10.92 7.56 0 0 -42 12.29 5.34 0 -1 0 0.52 0.44 0 1 -3 -0.35 0.19 0 -1 -4 9.72 2.15 0 1 4 4.80 2.03 0 -1 -4 3.66 1.69 0 1 4 5.44 1.19 0 -1 4 8.13 2.24 0 1 5 4184.27 79.41 0 -1 -5 4146.45 79.03 0 -1 5 4121.32 78.25 0 -1 -6 659.18 22.67 0 1 6 661.06 22.67 0 -1 -6 699.80 24.42 0 1 -6 677.97 23.38 0 -1 6 728.27 25.03 0 1 -7 164.13 7.96 0 -1 7 154.58 21.10 0 1 7 165.90 8.79 0 -1 -7 181.72 10.07 0 1 7 156.30 21.65 0 1 -7 161.86 22.54 0 -1 7 165.26 8.89 0 1 -8 7.06 1.01 0 -1 -8 3.05 1.87 0 -1 8 6.73 1.18 0 -1 -8 8.11 2.08 0 1 8 8.06 1.89 0 1 -8 4.90 1.85 0 -1 8 8.59 2.46 0 1 -9 220.11 10.85 0 -1 -9 196.48 10.38 0 1 9 227.28 11.99 0 -1 9 209.94 10.23 0 1 9 168.81 10.79 0 1 -9 208.42 11.35 0 -1 9 186.77 10.12 0 1 -10 458.60 15.60 0 -1 -10 447.10 16.07 0 1 10 451.82 16.84 0 -1 10 449.59 15.34 0 -1 -10 436.20 59.90 0 1 10 426.66 21.57 0 1 -10 441.13 60.53 0 -1 10 448.41 16.50 0 1 -11 0.89 0.64 0 -1 -11 4.28 2.12 0 1 11 2.31 1.65 0 -1 11 1.49 0.78 0 -1 -11 2.00 1.69 0 1 11 4.98 2.49 0 1 -11 9.24 3.87 0 -1 11 7.17 2.48 0 1 -12 24.05 3.51 0 -1 -12 12.52 2.33 0 1 12 22.65 3.73 0 -1 12 17.53 1.90 0 -1 -12 19.64 4.40 0 1 12 16.87 3.51 0 -1 12 25.77 5.41 0 1 -13 0.39 0.69 0 -1 -13 3.01 1.31 0 -1 13 3.70 0.93 0 1 13 1.07 1.93 0 -1 13 2.00 1.01 0 1 -14 216.76 12.42 0 -1 -14 212.30 13.11 0 1 14 195.49 11.97 0 -1 14 196.07 11.29 0 1 -15 3.20 1.14 0 -1 -15 9.31 2.64 0 1 15 3.40 2.21 0 -1 15 4.80 1.21 0 1 -16 26.68 3.30 0 -1 -16 21.59 2.95 0 1 16 18.69 4.44 0 -1 16 18.42 1.86 0 -1 -16 26.68 6.15 0 1 -16 27.66 5.34 0 1 -17 410.74 22.89 0 -1 -17 398.90 23.93 0 1 17 393.08 22.29 0 -1 17 379.44 21.08 0 -1 -17 381.24 28.08 0 1 -17 453.74 56.84 0 1 -18 145.34 10.54 0 -1 -18 151.22 10.71 0 1 18 134.75 10.00 0 -1 18 141.81 9.61 0 -1 -18 165.43 12.40 0 1 -18 152.72 13.20 0 1 -19 748.44 32.70 0 -1 -19 730.58 33.03 0 1 19 628.30 28.22 0 -1 19 656.44 28.71 0 -1 -19 684.34 32.57 0 1 -19 674.02 32.82 0 1 -20 38.46 7.41 0 -1 -20 43.22 9.62 0 1 20 34.05 6.87 0 -1 20 37.46 4.13 0 -1 -20 46.90 8.46 0 1 -20 32.30 8.91 0 1 -21 124.83 7.54 0 -1 -21 133.30 11.44 0 1 21 118.45 12.45 0 -1 21 125.71 7.24 0 -1 -21 126.13 17.96 0 1 -21 132.26 24.64 0 1 -22 1.13 0.73 0 -1 -22 4.16 2.43 0 1 22 0.52 1.75 0 -1 22 5.13 1.55 0 -1 -22 -0.60 3.14 0 1 -22 6.28 3.06 0 1 -23 7.50 2.48 0 -1 -23 16.01 3.90 0 1 23 4.53 1.65 0 -1 23 8.82 2.50 0 1 -23 7.04 3.47 0 1 -24 0.05 0.76 0 -1 -24 4.61 2.19 0 1 24 1.55 1.53 0 -1 24 2.64 1.50 0 1 -24 3.12 4.64 0 1 -25 -0.19 0.70 0 -1 -25 6.83 3.77 0 -1 25 -0.21 0.83 0 1 -25 9.75 5.41 0 1 -26 85.68 7.78 0 -1 -26 79.83 10.44 0 -1 26 74.60 3.72 0 1 -26 92.94 20.24 0 1 -27 353.68 21.63 0 -1 -27 333.38 8.20 0 -1 27 293.86 16.07 0 -1 -27 337.22 42.65 0 1 -27 354.63 24.50 0 1 -28 122.90 4.69 0 -1 -28 135.95 12.68 0 -1 -28 186.39 26.74 0 1 -28 163.55 33.95 0 1 -29 289.48 10.34 0 -1 -29 280.03 11.73 0 -1 -29 274.55 39.15 0 1 -29 274.56 13.62 0 1 -30 223.90 5.65 0 -1 -30 206.04 6.78 0 -1 -30 244.06 38.59 0 1 -30 212.46 28.66 0 -1 -31 197.29 13.35 0 -1 -31 227.15 28.16 0 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135.97 9.19 0 2 -5 157.32 21.56 0 -2 -5 162.35 22.51 0 2 5 151.81 9.98 0 -2 5 158.51 21.87 0 -2 6 2284.33 43.15 0 2 6 2396.58 46.95 0 2 -6 2306.97 43.51 0 -2 -6 2265.63 44.44 0 2 8 151.17 9.95 0 -2 -8 151.95 12.12 0 2 -8 132.18 9.25 0 -2 -9 53.56 8.89 0 -2 -9 38.07 8.36 0 2 -9 39.17 6.79 0 -2 9 37.51 3.62 0 -2 -10 7.07 1.61 0 2 10 4.21 2.58 0 -2 -10 5.48 1.97 0 2 10 4.21 2.05 0 2 -10 8.53 2.73 0 -2 10 0.01 2.33 0 -2 -11 596.33 22.02 0 2 11 621.12 23.18 0 -2 -11 709.20 25.75 0 2 11 659.49 24.06 0 2 -11 641.05 22.92 0 -2 11 631.49 22.71 0 -2 -12 252.25 13.92 0 2 12 281.49 15.29 0 -2 -12 233.30 14.75 0 2 12 245.81 9.56 0 2 -12 233.39 14.31 0 -2 12 240.18 9.77 0 -2 -13 1506.11 37.46 0 2 13 1458.36 13.76 0 -2 -13 1553.85 38.81 0 2 -13 1493.91 14.83 0 -2 13 1463.18 18.80 0 -2 -14 525.45 25.91 0 2 14 441.27 22.43 0 -2 -14 451.99 23.30 0 2 -14 452.39 22.86 0 -2 14 454.98 23.84 0 -2 -15 2127.97 52.61 0 2 15 1970.74 47.25 0 -2 -15 2177.79 55.30 0 2 -15 2032.34 49.99 0 -2 -16 699.02 32.02 0 2 16 677.77 31.74 0 -2 -16 646.34 29.77 0 2 -16 740.23 33.74 0 -2 -17 57.89 9.27 0 2 17 51.36 7.03 0 -2 17 38.57 6.35 0 -2 -17 47.68 13.90 0 2 -17 37.68 7.91 0 -2 -18 260.14 16.04 0 2 18 198.44 14.35 0 -2 18 215.37 26.66 0 -2 -18 214.84 15.46 0 2 -18 216.49 27.86 0 2 -19 4.42 0.82 0 -2 -19 12.56 3.68 0 2 19 9.24 3.18 0 -2 19 3.74 1.18 0 -2 -19 11.94 3.73 0 2 -19 11.98 3.13 0 2 -20 3.65 0.80 0 -2 -20 6.24 3.98 0 -2 20 4.56 1.09 0 -2 -20 5.76 3.15 0 2 -20 4.07 3.15 0 2 -21 15.85 3.23 0 -2 -21 29.11 6.55 0 -2 21 15.21 2.98 0 -2 -21 19.09 4.49 0 2 -21 22.01 5.56 0 2 -22 90.72 3.40 0 -2 -22 113.58 15.87 0 -2 22 95.84 2.16 0 -2 -22 100.14 23.17 0 2 -22 90.20 14.88 0 2 -23 122.06 5.82 0 -2 -23 161.83 12.49 0 -2 23 135.41 9.09 0 -2 -23 117.95 12.98 0 2 -23 138.00 13.61 0 -2 -24 411.06 21.17 0 -2 24 374.27 24.04 0 -2 -24 403.87 11.74 0 2 -24 317.79 25.31 0 -2 -25 -0.11 1.89 0 -2 25 0.22 0.28 0 -2 -25 -1.63 3.35 0 2 -25 5.87 3.33 0 -2 -26 350.14 20.44 0 -2 26 356.97 18.52 0 -2 -26 338.34 20.78 0 2 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0 3 4 22.22 3.99 0 3 -4 33.68 5.39 0 -3 4 23.26 4.76 0 -3 5 178.50 9.18 0 3 5 193.69 10.65 0 3 -5 188.67 9.59 0 -3 -5 193.13 10.46 0 3 5 186.75 9.87 0 3 -5 212.45 11.10 0 -3 5 195.84 10.92 0 -3 -6 39.40 4.21 0 -3 6 39.83 3.15 0 3 6 53.29 9.31 0 3 -6 44.41 3.28 0 -3 -6 51.66 7.27 0 3 6 46.67 9.75 0 3 -6 49.51 8.11 0 -3 6 47.05 7.40 0 -3 7 647.50 22.63 0 3 7 668.27 24.84 0 3 -7 617.91 20.98 0 -3 -7 661.54 24.39 0 3 -7 708.86 24.69 0 -3 7 686.75 24.00 0 -3 8 739.22 24.98 0 -3 -8 781.08 27.95 0 3 8 770.21 28.53 0 3 -8 774.94 26.14 0 -3 -8 762.84 27.35 0 3 -8 805.96 28.09 0 -3 8 789.11 27.46 0 -3 9 469.90 16.01 0 -3 -9 438.00 60.22 0 3 9 427.49 22.28 0 3 -9 448.27 15.32 0 -3 -9 451.84 17.14 0 3 -9 442.24 60.64 0 -3 9 456.67 17.65 0 -3 -11 3.92 1.93 0 3 11 5.91 2.98 0 -3 -11 13.83 3.68 0 3 11 5.22 2.48 0 3 -11 2.48 2.55 0 -3 11 2.65 2.06 0 -3 -12 6.45 1.97 0 3 12 4.75 1.70 0 -3 -12 4.54 2.54 0 3 12 4.09 1.80 0 3 -12 6.14 4.94 0 -3 12 2.14 1.50 0 -3 -13 7.38 2.90 0 3 13 7.74 2.25 0 -3 -13 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16.25 0 -3 -29 129.59 22.90 0 3 -29 94.12 15.03 0 -3 -30 101.28 13.57 0 -3 -30 99.63 19.14 0 3 -30 105.23 12.30 0 -3 -31 143.15 12.45 0 -3 -31 186.05 30.52 0 3 -31 152.49 30.52 0 -3 -32 417.45 26.78 0 -3 -32 444.28 28.49 0 3 -32 386.69 24.82 0 -3 -33 10.15 4.68 0 -3 -33 25.41 9.02 0 3 -33 27.66 7.01 0 -3 -34 45.91 10.13 0 -3 -34 52.15 9.69 0 3 -34 47.57 16.19 0 -3 -35 88.55 23.66 0 -3 -35 107.64 24.57 0 3 -35 121.67 22.25 0 -3 -36 207.10 29.88 0 3 -36 177.97 35.41 0 -3 -37 20.62 7.06 0 3 -37 37.81 8.28 0 -3 -38 297.06 13.72 0 3 -38 309.34 21.97 0 -3 -39 37.48 17.05 0 3 -39 48.84 12.59 0 -3 -40 29.30 11.51 0 3 -40 30.82 9.49 0 3 -41 45.66 15.13 0 -4 0 33.04 4.04 0 4 0 44.06 6.20 0 4 0 42.26 4.50 0 -4 1 2690.35 54.06 0 -4 -1 2714.97 53.59 0 4 -1 2640.02 51.96 0 4 -1 2917.37 56.34 0 -4 -2 251.94 14.47 0 4 2 322.16 19.19 0 4 -2 276.51 14.05 0 4 -2 283.31 14.59 0 -4 2 288.51 14.69 0 -4 3 755.71 26.29 0 -4 -3 731.24 25.97 0 4 -3 723.59 25.13 0 4 3 698.25 24.58 0 4 -3 743.40 26.16 0 -4 3 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7.39 3.11 0 8 -16 9.43 5.11 0 -8 17 160.19 9.86 0 -8 -17 185.19 25.63 0 8 -17 154.23 9.89 0 -8 18 87.73 4.43 0 -8 -18 77.41 6.46 0 8 -18 57.27 9.08 0 8 -18 85.71 12.06 0 -8 19 7.94 2.41 0 -8 -19 14.40 3.90 0 8 -19 26.89 4.70 0 -8 -20 160.55 28.27 0 8 -20 151.69 6.86 0 -8 -21 19.46 5.42 0 8 -21 14.32 4.88 0 -8 -22 10.26 4.46 0 8 -22 10.01 5.21 0 -8 -23 22.47 6.64 0 8 -23 3.43 4.29 0 -8 -24 198.65 12.13 0 -8 -24 140.47 33.72 0 8 -24 153.43 7.91 0 -8 -25 9.71 4.46 0 -8 -25 0.76 5.55 0 8 -25 10.02 4.45 0 -8 -26 136.27 9.85 0 -8 -26 157.58 12.52 0 8 -26 117.56 18.25 0 -8 -27 28.73 9.63 0 -8 -27 11.14 5.21 0 8 -27 25.98 7.74 0 -8 -28 50.52 7.96 0 -8 -28 42.81 13.57 0 8 -28 41.89 8.35 0 -8 -29 17.15 9.94 0 -8 -29 29.32 11.74 0 8 -29 16.79 6.05 0 -8 -30 296.75 13.67 0 -8 -30 207.07 36.83 0 8 -30 233.20 10.83 0 -8 -31 65.49 7.63 0 -8 -31 28.58 10.54 0 8 -31 45.30 11.80 0 -8 -32 81.72 10.82 0 -8 -32 67.31 21.21 0 8 -32 89.30 22.31 0 -8 -33 48.90 12.03 0 8 -33 55.97 11.76 0 -8 -34 60.08 8.82 0 -8 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38.90 11.40 -8 9 3 28.89 12.30 8 -9 -2 485.28 16.49 -8 -9 2 516.42 35.35 -8 9 2 574.97 32.86 8 -9 -1 5.76 4.33 -8 -9 1 7.64 4.80 -8 9 1 3.98 4.89 8 -9 0 241.83 37.61 -8 -9 0 232.82 19.58 -8 9 0 242.57 12.71 8 -9 1 54.29 15.87 -8 -9 -1 73.95 23.95 -8 9 -1 66.19 16.04 8 -9 2 149.17 29.23 -8 -9 -2 208.36 12.60 -8 9 -2 169.54 12.42 8 -9 3 33.94 6.94 -8 -9 -3 38.99 6.90 -8 9 -3 22.27 8.13 8 -9 4 23.28 6.54 -8 -9 -4 11.59 5.44 -8 9 -4 14.14 4.24 8 -9 5 74.99 16.07 -8 -9 -5 105.12 9.55 -8 9 -5 62.46 15.80 8 -9 6 66.53 14.13 -8 -9 -6 77.38 6.60 -8 9 -6 63.60 16.65 8 -9 7 26.71 7.63 -8 -9 -7 -0.95 4.11 -8 9 -7 10.72 5.45 8 -9 8 41.71 6.55 -8 -9 -8 39.10 8.02 -8 9 -8 49.16 8.15 8 -9 9 3.85 2.89 -8 -9 -9 1.48 3.74 -8 9 -9 13.40 5.20 8 -9 10 14.09 6.42 -8 -9 -10 21.63 10.89 -8 9 -10 42.43 7.61 8 -9 11 13.31 6.38 -8 -9 -11 8.69 4.36 -8 9 -11 12.66 5.26 8 -9 12 8.76 5.93 -8 -9 -12 14.10 6.53 -8 9 -12 11.87 5.31 8 -9 13 146.38 17.03 -8 9 -13 180.93 13.42 8 -9 14 49.97 19.61 -8 -9 -14 47.37 17.66 -8 9 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129.71 32.73 -11 -6 21 118.57 16.50 -11 6 21 117.93 18.47 11 -6 -20 179.03 50.83 -11 -6 20 201.39 24.33 -11 6 20 213.58 27.99 11 -6 -19 101.03 23.55 -11 -6 19 80.07 17.54 -11 6 19 75.78 7.97 11 -6 -18 49.57 14.95 -11 -6 18 36.73 19.34 -11 6 18 57.42 8.86 11 -6 -17 91.49 25.42 -11 -6 17 101.02 13.28 -11 6 17 101.91 14.17 -11 -6 16 14.90 7.83 11 -6 -15 31.84 7.04 -11 -6 15 27.98 13.32 -11 6 15 41.52 9.40 11 -6 -14 6.02 4.82 -11 -6 14 9.53 6.89 -11 6 14 20.24 9.16 11 -6 -13 29.90 11.14 -11 -6 13 30.13 10.49 -11 6 13 27.48 10.62 11 -6 -12 78.41 15.69 -11 -6 12 54.47 21.75 -11 6 12 73.23 25.59 11 -6 -11 25.80 7.74 -11 -6 11 19.83 6.53 11 -6 -10 347.61 44.98 -11 -6 10 350.47 15.10 -11 6 10 336.74 17.14 11 -6 -9 68.71 17.68 -11 -6 9 55.67 13.27 -11 6 9 54.61 13.80 11 -6 -8 231.72 36.56 -11 -6 8 296.82 16.37 -11 6 8 267.37 13.20 11 -6 -7 68.33 16.75 -11 -6 7 30.56 15.13 -11 6 7 45.61 21.90 11 -6 -6 66.51 11.58 -11 -6 6 100.07 9.69 -11 6 6 52.33 16.59 11 -6 -5 164.90 32.88 -11 -6 5 185.29 12.20 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5.62 -13 2 -17 8.40 4.19 13 -3 -18 229.79 23.21 -13 -3 18 244.60 20.24 -13 3 18 236.01 19.21 13 -3 -17 24.22 12.37 -13 -3 17 23.83 15.86 -13 3 17 9.25 12.19 -13 -3 16 255.03 23.63 -13 3 16 257.52 27.47 -13 -3 15 21.04 7.03 -13 3 14 23.67 17.69 -13 -3 13 81.17 8.91 -13 3 13 109.44 11.34 -13 -3 12 9.86 6.08 -13 3 12 -1.55 5.80 -13 3 12 16.74 8.73 -13 -3 11 198.83 20.58 -13 3 11 176.80 19.14 -13 -3 10 23.52 12.10 -13 3 10 26.35 9.85 -13 3 10 17.16 5.49 -13 -3 9 97.37 10.55 -13 3 9 53.45 8.35 -13 3 9 36.57 20.74 -13 -3 8 11.94 7.50 -13 3 8 8.68 5.48 -13 3 8 3.00 5.13 -13 -3 7 36.58 11.59 -13 3 7 40.56 9.14 -13 3 7 20.26 4.57 -13 -3 6 1.78 4.58 -13 3 6 12.82 6.65 -13 -3 5 26.71 7.28 -13 3 5 12.70 6.12 -13 3 5 24.96 6.96 -13 -3 4 104.21 14.64 -13 3 4 83.53 11.20 -13 3 4 74.28 23.93 -13 -3 3 78.16 33.32 -13 3 3 115.62 9.53 -13 3 3 138.75 11.40 -13 -3 2 183.82 21.03 -13 3 2 191.24 20.55 -13 3 2 170.77 18.60 -13 -3 1 121.61 11.43 -13 3 1 104.84 14.48 -13 3 1 102.16 13.47 -13 -3 0 78.47 24.87 -13 3 0 65.75 19.82 -13 3 0 63.45 23.79 -13 -3 -1 6.71 4.84 -13 3 -1 11.22 5.39 -13 -3 -2 63.86 17.11 -13 3 -2 58.24 7.08 -13 3 -2 78.42 22.12 -13 3 -3 4.51 4.21 -13 3 -3 6.10 4.82 -13 -3 -4 140.37 11.10 -13 3 -4 111.34 11.90 -13 3 -4 124.35 12.89 -13 -3 -5 8.86 7.64 -13 3 -5 6.86 6.30 -13 -3 -5 5.57 3.07 -13 3 -5 3.37 4.52 -13 -3 -6 115.33 10.30 -13 3 -6 80.63 18.12 -13 -3 -6 57.14 24.00 -13 3 -6 103.58 9.26 -13 -3 -7 119.90 23.35 -13 3 -7 114.82 40.89 -13 -3 -7 103.63 26.89 -13 3 -7 158.53 16.51 -13 -3 -8 34.87 8.32 -13 3 -8 9.85 7.87 -13 -3 -8 25.72 8.58 -13 3 -8 10.74 5.78 -13 -3 -9 289.03 20.88 -13 3 -9 303.33 21.74 -13 -3 -9 290.92 19.18 -13 3 -9 279.29 43.45 -13 -3 -10 26.15 9.17 -13 3 -10 14.68 7.72 -13 -3 -10 7.36 4.41 -13 3 -10 6.10 6.50 -13 -3 -11 502.88 38.21 -13 3 -11 442.85 34.12 -13 -3 -11 462.94 34.23 -13 3 -11 409.68 32.68 -13 -3 -12 15.33 7.79 -13 3 -12 14.27 6.54 -13 -3 -12 10.00 4.50 -13 3 -12 8.43 8.45 -13 -3 -13 272.16 23.53 -13 3 -13 263.48 23.17 -13 -3 -13 199.98 29.74 -13 3 -13 294.05 24.40 -13 -3 -14 21.44 7.48 -13 3 -14 6.63 3.89 -13 -3 -14 4.26 6.06 -13 3 -14 14.17 5.67 -13 -3 -15 41.66 18.70 -13 3 -15 73.20 12.85 -13 -3 -15 61.87 11.39 -13 3 -15 50.75 18.64 -13 -3 -16 45.24 24.93 -13 3 -16 33.63 17.43 -13 -3 -16 30.00 9.59 -13 3 -16 24.93 25.78 13 -4 -17 56.49 20.81 -13 -4 17 95.14 19.28 -13 4 17 73.25 33.80 13 -4 -16 6.33 7.44 -13 -4 16 2.25 4.45 -13 4 16 28.65 10.33 13 -4 -15 4.14 5.50 -13 -4 15 10.02 5.02 -13 4 15 7.46 5.06 13 -4 -14 29.84 6.96 -13 -4 14 38.84 7.41 -13 4 14 47.35 9.66 13 -4 -13 9.66 7.20 -13 -4 13 1.90 6.46 -13 4 13 8.98 6.02 13 -4 -12 29.71 17.14 -13 -4 12 36.71 10.38 -13 4 12 31.00 8.96 13 -4 -11 1.02 6.96 -13 -4 11 12.50 6.29 -13 4 11 4.75 4.88 13 -4 -10 12.56 5.83 -13 -4 10 4.03 4.28 -13 4 10 5.84 4.97 13 -4 -9 5.68 5.08 -13 -4 9 9.70 4.89 -13 4 9 3.83 5.12 -13 -4 8 11.55 5.18 -13 4 8 11.05 5.62 -13 -4 7 10.24 6.70 -13 4 7 15.68 8.74 -13 -4 6 36.37 10.11 -13 4 6 52.78 10.71 -13 4 6 44.01 9.64 -13 -4 5 8.34 7.50 -13 4 5 11.60 8.12 -13 4 5 10.65 4.93 -13 -4 4 412.73 28.62 -13 4 4 336.84 26.14 -13 4 4 335.43 23.17 -13 -4 3 11.55 4.97 -13 4 3 16.00 9.02 -13 4 3 4.84 2.98 -13 -4 2 584.97 33.05 -13 4 2 633.56 35.82 -13 4 2 633.69 35.51 -13 -4 1 32.01 7.41 -13 4 1 23.50 14.20 -13 4 1 28.23 9.62 -13 -4 0 140.76 15.08 -13 4 0 187.40 20.00 -13 4 0 183.98 20.76 -13 -4 -1 8.07 4.70 -13 4 -1 20.53 9.61 -13 4 -1 5.13 4.34 -13 -4 -2 93.16 11.18 -13 4 -2 78.07 8.54 -13 4 -2 82.16 9.56 -13 -4 -3 7.19 5.00 -13 4 -3 9.31 6.35 -13 4 -3 8.69 5.28 -13 4 -4 17.47 8.37 -13 4 -4 20.26 11.58 -13 -4 -5 11.91 5.18 -13 4 -5 13.44 9.30 -13 4 -5 11.18 6.65 -13 -4 -6 14.92 5.08 -13 4 -6 12.74 10.05 -13 4 -6 42.82 9.90 -13 -4 -7 -5.00 5.22 -13 4 -7 16.75 7.75 -13 4 -7 10.27 7.72 -13 -4 -8 33.00 13.37 -13 4 -8 11.98 5.92 -13 4 -8 31.64 11.12 -13 -4 -9 13.76 7.01 -13 4 -9 14.39 7.53 -13 4 -9 6.50 6.75 -13 -4 -10 36.18 16.88 -13 4 -10 59.37 11.63 -13 4 -10 65.99 8.81 -13 -4 -11 10.37 5.33 -13 4 -11 2.78 6.50 -13 4 -11 2.71 4.62 -13 -4 -12 22.49 12.17 -13 4 -12 11.06 4.21 -13 4 -12 12.77 8.23 -13 -4 -13 5.94 6.03 -13 4 -13 8.74 5.75 -13 4 -13 7.14 5.33 -13 -4 -14 6.02 4.04 -13 4 -14 14.12 4.40 -13 4 -14 3.09 5.36 -13 -5 15 6.92 6.06 -13 5 15 6.16 6.41 13 -5 -14 8.18 6.06 -13 -5 14 5.12 4.62 13 -5 -13 16.56 13.69 -13 -5 13 34.82 8.25 -13 5 13 22.11 9.51 13 -5 -12 8.02 7.79 -13 5 12 4.57 5.53 13 -5 -11 26.88 14.23 -13 -5 11 45.33 10.08 -13 5 11 36.71 23.16 13 -5 -10 25.80 8.39 -13 -5 10 60.81 28.82 -13 5 10 40.96 18.14 13 -5 -9 86.48 26.17 -13 -5 9 49.38 24.92 -13 5 9 44.13 23.42 13 -5 -8 24.92 15.55 -13 -5 8 50.73 8.68 -13 5 8 32.90 22.24 13 -5 -7 9.92 6.91 -13 -5 7 7.39 4.71 -13 5 7 2.72 5.68 13 -5 -6 20.22 6.54 -13 -5 6 27.95 12.27 -13 5 6 29.73 10.95 13 -5 -5 6.83 10.23 -13 -5 5 15.24 11.50 -13 5 5 15.39 11.84 -13 -5 4 12.08 6.23 -13 -5 3 206.20 12.30 -13 -5 2 26.90 10.97 -13 5 2 1.18 5.86 -13 5 2 7.17 3.60 -13 -5 1 322.94 23.11 -13 5 1 266.36 31.38 -13 5 1 413.17 28.94 -13 -5 0 -1.60 5.23 -13 5 0 5.42 5.25 -13 -5 -1 285.63 23.39 -13 5 -1 343.01 24.25 -13 5 -1 286.61 22.89 -13 -5 -2 45.22 15.73 -13 5 -2 36.89 10.45 -13 5 -2 46.72 16.52 -13 -5 -3 54.54 18.55 -13 5 -3 73.87 10.38 -13 5 -3 42.56 20.85 -13 -5 -4 21.22 6.84 -13 5 -4 18.01 10.99 -13 -5 -5 5.21 6.74 -13 5 -5 6.35 4.92 -13 5 -5 7.43 3.22 -13 -5 -6 2.75 3.17 -13 5 -6 7.86 5.85 -13 5 -6 15.11 9.23 -13 -5 -7 10.39 5.25 -13 5 -7 21.01 7.95 -13 5 -7 6.31 4.25 -13 -5 -8 17.67 7.52 -13 5 -8 14.46 8.20 -13 5 -8 18.04 8.37 -13 -5 -9 55.02 21.99 -13 5 -9 66.13 25.40 -13 5 -9 122.40 17.10 -13 -5 -10 49.99 13.34 -13 5 -10 70.71 13.75 -13 5 -10 25.36 18.16 -13 -5 -11 135.62 52.98 -13 5 -11 176.92 17.39 -13 5 -11 156.70 43.32 -13 -5 -12 12.85 5.41 -13 5 -12 4.26 3.75 -13 5 -12 7.21 5.91 13 -6 -12 10.98 7.83 -13 -6 12 18.03 8.28 13 -6 -11 16.92 9.31 -13 -6 11 8.31 6.34 -13 6 11 13.25 6.90 13 -6 -10 28.95 11.94 -13 -6 10 19.05 12.34 -13 6 10 43.11 12.90 13 -6 -9 35.93 17.21 -13 -6 9 37.36 18.51 -13 6 9 45.03 13.06 13 -6 -8 60.55 21.45 -13 -6 8 86.36 18.31 -13 6 8 75.58 21.53 13 -6 -7 -3.17 5.95 -13 -6 7 25.88 11.06 -13 6 7 17.48 6.18 13 -6 -6 88.11 28.04 -13 -6 6 53.14 23.67 -13 6 6 72.97 9.21 13 -6 -5 8.94 3.83 -13 -6 5 11.58 5.66 13 -6 -4 14.90 5.63 -13 -6 4 16.08 4.23 -13 6 4 28.07 14.24 13 -6 -3 18.69 7.39 -13 -6 3 15.45 6.21 -13 6 3 9.11 7.62 13 -6 -2 5.59 8.46 -13 -6 2 4.26 3.89 -13 6 2 7.87 5.50 13 -6 -1 7.24 5.33 -13 -6 1 14.80 6.06 -13 6 1 3.82 5.81 -13 -6 0 24.05 7.36 -13 6 0 29.78 13.68 -13 6 -1 36.72 10.00 -13 6 -1 15.14 10.72 -13 -6 -2 2.09 4.88 -13 6 -2 13.66 6.81 -13 6 -2 3.02 5.50 -13 -6 -3 17.36 8.86 -13 6 -3 4.33 5.27 -13 6 -3 22.23 8.19 -13 -6 -4 10.67 5.73 -13 6 -4 5.66 5.60 -13 6 -4 5.09 5.80 -13 -6 -5 21.68 8.50 -13 6 -5 10.16 7.58 -13 6 -5 10.74 6.68 -13 -6 -6 20.25 11.24 -13 6 -6 11.67 9.13 -13 6 -6 18.20 7.79 -13 6 -7 32.63 7.37 -13 6 -7 13.75 12.32 -13 -6 -8 11.20 7.69 -13 6 -8 5.63 3.85 -13 6 -8 26.26 7.51 -13 -6 -9 12.00 8.60 -13 6 -9 9.19 6.66 -13 6 -9 9.92 7.07 13 -7 -7 30.41 9.07 -13 -7 7 38.64 12.82 -13 7 7 16.17 12.52 13 -7 -6 72.98 33.84 -13 -7 6 67.70 28.54 13 -7 -5 15.49 7.59 -13 -7 5 17.74 9.85 -13 7 5 10.42 9.07 13 -7 -4 35.57 11.52 -13 -7 4 19.63 6.20 -13 7 4 31.23 7.29 13 -7 -3 16.49 5.92 -13 7 3 44.25 17.58 13 -7 -2 9.11 3.78 -13 -7 2 7.67 6.65 -13 7 2 4.79 5.36 13 -7 -1 5.59 9.47 -13 -7 1 28.09 15.58 -13 7 1 55.93 11.47 13 -7 0 26.34 15.62 -13 -7 0 32.69 13.19 -13 7 0 46.99 18.31 13 -7 1 34.80 11.41 -13 -7 -1 19.69 13.91 -13 7 -1 32.18 10.81 -13 -7 -2 9.15 11.70 -13 7 -2 20.08 8.41 -13 -7 -3 14.13 5.80 -13 7 -3 14.07 8.76 -13 -7 -4 63.24 34.14 -13 7 -4 98.30 20.63 -13 7 -4 67.17 32.26 -14 0 13 14.53 8.22 -14 0 12 46.08 23.05 -14 0 12 31.49 21.93 -14 0 11 -2.73 5.03 -14 0 11 5.10 5.57 -14 0 10 10.15 7.54 -14 0 9 8.29 5.74 -14 0 8 242.47 21.62 -14 0 8 234.72 19.51 -14 0 7 5.72 5.95 -14 0 6 26.03 8.58 -14 0 6 14.78 7.41 -14 0 5 0.40 2.56 -14 0 4 9.16 5.84 -14 0 4 11.56 4.36 -14 0 3 20.12 9.44 -14 0 3 4.97 5.39 -14 0 2 6.84 8.52 -14 0 1 18.67 7.74 -14 0 1 7.66 5.15 -14 0 0 12.78 5.51 -14 0 0 29.04 6.39 -14 0 -1 2.76 2.66 -14 0 -1 11.75 5.87 -14 0 -2 175.16 22.66 -14 0 -2 155.14 19.08 -14 0 -3 -0.33 5.27 -14 0 -3 8.26 4.19 -14 0 -4 90.88 15.12 -14 0 -4 57.18 22.17 -14 0 -5 10.35 8.81 -14 0 -5 7.27 3.70 -14 0 -6 8.34 4.05 -14 0 -6 8.53 7.41 -14 0 -7 4.01 3.95 -14 0 -7 19.32 7.72 -14 0 -8 -4.22 4.64 -14 0 -8 6.77 5.33 -14 0 -9 -0.04 3.74 -14 0 -9 2.57 2.06 -14 0 -10 385.17 28.74 -14 0 -10 312.84 23.38 -14 -1 13 34.54 9.69 -14 1 13 51.50 12.66 -14 1 13 35.22 14.75 -14 -1 12 53.88 32.12 -14 1 12 94.21 21.08 -14 -1 11 6.76 4.90 -14 1 11 34.12 10.44 -14 1 11 5.52 6.82 -14 -1 10 70.90 13.33 -14 1 10 56.59 28.92 -14 1 10 74.96 12.95 -14 -1 9 21.27 7.17 -14 1 9 12.80 8.43 -14 1 9 22.59 9.89 -14 -1 8 60.86 12.74 -14 1 8 112.94 17.25 -14 1 8 24.64 15.70 -14 -1 7 37.38 10.03 -14 1 7 37.02 12.45 -14 1 7 20.06 8.03 -14 -1 6 17.97 6.37 -14 1 6 10.64 7.27 -14 1 6 3.68 3.10 -14 -1 5 9.13 6.08 -14 1 5 8.67 5.30 -14 -1 4 1.86 6.21 -14 1 4 6.97 5.63 -14 -1 4 7.61 6.39 -14 1 4 3.39 4.04 -14 -1 3 9.96 6.17 -14 -1 3 12.88 4.34 -14 1 3 16.42 6.52 -14 -1 2 136.07 18.78 -14 1 2 110.10 16.78 -14 -1 2 87.56 16.88 -14 1 2 99.88 15.42 -14 -1 1 15.36 7.46 -14 1 1 1.57 4.80 -14 -1 1 8.66 5.53 -14 1 1 -1.16 4.30 -14 1 0 59.04 12.32 -14 -1 0 52.25 25.85 -14 1 0 24.72 18.16 -14 -1 -1 28.65 8.31 -14 1 -1 55.82 8.75 -14 -1 -1 21.82 8.28 -14 1 -1 13.24 6.65 -14 -1 -2 201.72 28.29 -14 1 -2 144.84 46.50 -14 -1 -2 207.07 25.25 -14 1 -2 214.95 25.79 -14 -1 -3 46.63 8.28 -14 1 -3 51.93 9.31 -14 -1 -3 53.66 6.59 -14 1 -3 72.34 9.14 -14 -1 -4 190.67 25.00 -14 1 -4 154.55 44.25 -14 -1 -4 214.19 25.77 -14 1 -4 168.96 21.14 -14 -1 -5 30.83 8.60 -14 1 -5 35.33 9.31 -14 -1 -5 27.97 14.74 -14 1 -5 18.43 7.71 -14 -1 -6 31.23 18.21 -14 1 -6 20.99 6.69 -14 -1 -6 49.11 9.38 -14 1 -6 22.92 12.16 -14 -1 -7 16.44 8.01 -14 1 -7 8.89 5.30 -14 -1 -7 4.68 5.40 -14 1 -7 5.98 3.46 -14 -1 -8 43.09 15.92 -14 1 -8 79.64 20.83 -14 -1 -8 73.54 17.40 -14 1 -8 113.77 23.74 -14 -1 -9 32.71 15.25 -14 1 -9 79.57 15.84 -14 -1 -9 42.54 19.81 -14 1 -9 27.99 16.34 -14 -1 -10 170.01 15.62 -14 1 -10 64.82 34.20 -14 -1 -10 148.18 29.78 -14 1 -10 157.57 31.41 -14 -2 12 106.25 26.73 -14 2 12 47.75 33.27 -14 2 12 61.47 33.66 -14 -2 11 10.21 5.33 -14 2 11 16.60 9.08 -14 -2 10 24.28 16.34 -14 2 10 51.61 9.05 -14 2 10 33.70 20.77 -14 -2 9 24.55 8.99 -14 2 9 7.07 6.54 -14 2 9 11.22 6.42 -14 -2 8 33.09 7.75 -14 2 8 6.31 12.27 -14 2 8 23.79 9.95 -14 -2 7 17.83 5.66 -14 2 7 3.12 3.64 -14 2 7 8.56 5.04 -14 -2 6 -4.22 5.09 -14 2 6 9.72 8.66 -14 -2 5 174.90 23.18 -14 2 5 96.94 19.95 -14 -2 4 4.72 9.01 -14 2 4 4.61 4.33 -14 2 4 5.55 3.16 -14 -2 3 264.38 22.88 -14 2 3 285.98 24.02 -14 2 3 299.13 26.77 -14 -2 2 46.26 21.41 -14 2 2 39.20 18.46 -14 2 2 76.81 9.93 -14 -2 1 88.27 15.82 -14 2 1 41.51 19.08 -14 2 1 43.40 17.78 -14 -2 0 5.89 4.37 -14 2 0 8.74 5.25 -14 2 0 11.66 9.58 -14 2 -1 26.55 18.58 -14 -2 -2 7.97 5.23 -14 2 -2 5.47 6.21 -14 2 -2 15.40 7.74 -14 -2 -3 224.47 13.22 -14 2 -3 174.93 22.38 -14 2 -3 180.65 22.51 -14 2 -4 65.86 11.55 -14 2 -4 46.04 19.39 -14 -2 -5 6.75 4.91 -14 2 -5 9.01 6.97 -14 2 -5 28.13 7.56 -14 -2 -6 1.98 7.87 -14 2 -6 8.45 5.32 -14 2 -6 17.35 6.45 -14 -2 -7 25.66 10.57 -14 -2 -7 10.72 7.76 -14 2 -7 34.04 10.55 -14 -2 -8 10.91 9.47 -14 2 -8 7.22 5.29 -14 -2 -8 4.10 3.94 -14 2 -8 8.29 5.98 -14 -2 -9 46.26 15.82 -14 2 -9 19.83 13.41 -14 -2 -9 39.96 17.28 -14 2 -9 50.48 18.30 -14 -3 10 47.15 26.02 -14 3 10 46.38 38.32 -14 -3 9 127.48 25.68 -14 3 9 82.03 15.55 -14 3 9 68.19 31.63 -14 -3 8 442.61 33.23 -14 3 8 455.53 33.37 -14 3 8 472.27 34.17 -14 -3 7 83.73 12.98 -14 3 7 59.12 21.63 -14 -3 6 516.19 36.92 -14 -3 5 22.81 8.71 -14 3 5 37.17 9.00 -14 3 5 25.85 9.26 -14 -3 4 567.52 39.60 -14 3 4 483.06 34.29 -14 3 4 615.74 45.44 -14 -3 3 9.25 6.16 -14 3 3 -0.81 3.53 -14 -3 2 47.03 29.85 -14 3 2 56.39 25.95 -14 3 2 51.40 17.82 -14 -3 1 20.39 8.60 -14 3 1 22.70 14.96 -14 -3 0 3.07 5.74 -14 3 0 13.29 8.01 -14 3 0 12.47 6.86 -14 -3 -1 10.04 7.94 -14 3 -1 25.91 9.19 -14 -3 -2 3.63 5.97 -14 3 -2 6.78 5.68 -14 3 -2 2.14 5.05 -14 -3 -3 12.57 5.89 -14 3 -3 10.55 5.98 -14 3 -3 10.22 7.89 -14 -3 -4 35.09 10.95 -14 3 -4 26.77 11.08 -14 -3 -5 17.97 7.61 -14 3 -5 -1.16 5.30 -14 3 -5 2.95 5.08 -14 -3 -6 56.21 33.83 -14 3 -6 57.31 24.37 -14 3 -6 82.94 10.53 -14 -3 -7 9.12 5.22 -14 3 -7 12.15 6.16 -14 3 -7 9.28 3.87 -14 -4 7 409.25 29.49 -14 4 7 441.57 32.30 -14 4 7 378.59 27.82 -14 -4 6 5.88 5.89 -14 4 6 11.78 6.29 -14 4 6 9.89 9.45 -14 -4 5 411.63 32.31 -14 4 5 385.33 28.40 -14 4 5 350.33 36.74 -14 -4 4 14.67 11.76 -14 4 4 31.23 7.67 -14 4 4 24.62 10.02 -14 -4 3 178.02 16.70 -14 4 3 93.95 32.52 -14 4 3 114.23 27.88 -14 -4 2 13.33 5.52 -14 4 2 19.99 9.74 -14 4 2 15.63 11.60 -14 -4 1 1.68 6.69 -14 4 1 13.81 7.82 -14 4 1 -0.65 4.28 -14 -4 0 8.47 6.63 -14 4 0 8.52 5.71 -14 4 0 12.66 5.05 -14 -4 -1 11.02 8.27 -14 4 -1 9.85 3.22 -14 4 -1 3.89 3.88 -14 -4 -2 26.53 17.73 -14 4 -2 42.03 13.59 -14 4 -2 21.56 12.90 -14 -4 -3 21.29 7.60 -14 4 -3 4.16 8.51 -14 4 -3 13.01 6.88 -14 -4 -4 21.99 15.91 -14 4 -4 56.11 13.23 -14 4 -4 54.01 9.97 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 9679 _olex2_submission_special_instructions 'No special instructions were received' 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 Ni1 Ni 0.25569(3) 0.43836(3) 0.46628(2) 0.01368(9) Uani 1 1 d . S1 S 0.34520(6) 0.30371(6) 0.43650(2) 0.01570(15) Uani 1 1 d . C1 C 0.4274(3) 0.3865(2) 0.31631(9) 0.0179(6) Uani 1 1 d . S2 S 0.62810(6) 0.26233(6) 0.46866(2) 0.01529(15) Uani 1 1 d . Ni2 Ni 0.45069(3) 0.28636(3) 0.49441(2) 0.01448(9) Uani 1 1 d . C2 C 0.4037(3) 0.3383(3) 0.27821(10) 0.0255(7) Uani 1 1 d . H2 H 0.349241 0.279948 0.276173 0.031 Uiso 1 1 calc R Ni3 Ni 0.69142(3) 0.33857(3) 0.52749(2) 0.01363(9) Uani 1 1 d . C3 C 0.4587(3) 0.3744(3) 0.24298(10) 0.0310(8) Uani 1 1 d . H3 H 0.440420 0.341584 0.217080 0.037 Uiso 1 1 calc R S3 S 0.72506(6) 0.43984(6) 0.58237(2) 0.01473(14) Uani 1 1 d . S4 S 0.54707(6) 0.24470(6) 0.55244(2) 0.01562(15) Uani 1 1 d . C4 C 0.5397(3) 0.4577(3) 0.24575(11) 0.0282(7) Uani 1 1 d . H4 H 0.577411 0.482280 0.221775 0.034 Uiso 1 1 calc R S5 S 0.28383(6) 0.33784(6) 0.52129(2) 0.01574(15) Uani 1 1 d . C5 C 0.5659(3) 0.5055(3) 0.28344(10) 0.0254(7) Uani 1 1 d . H5 H 0.622102 0.562576 0.285414 0.031 Uiso 1 1 calc R S6 S 0.15625(6) 0.56943(6) 0.49428(2) 0.01439(14) Uani 1 1 d . C6 C 0.5100(3) 0.4701(3) 0.31849(9) 0.0215(7) Uani 1 1 d . H6 H 0.528537 0.503313 0.344290 0.026 Uiso 1 1 calc R C7 C 0.3593(3) 0.3516(2) 0.35347(9) 0.0192(6) Uani 1 1 d . H7A H 0.323671 0.280018 0.347777 0.023 Uiso 1 1 calc R H7B H 0.293410 0.403044 0.357409 0.023 Uiso 1 1 calc R C8 C 0.4349(2) 0.3452(2) 0.39334(9) 0.0171(6) Uani 1 1 d . H8A H 0.470880 0.416521 0.399379 0.020 Uiso 1 1 calc R H8B H 0.500252 0.292872 0.389928 0.020 Uiso 1 1 calc R C9 C 0.5396(3) 0.0615(2) 0.40537(10) 0.0197(6) Uani 1 1 d . C10 C 0.4270(3) 0.0482(3) 0.38695(11) 0.0246(7) Uani 1 1 d . H10 H 0.361037 0.035392 0.403772 0.030 Uiso 1 1 calc R C11 C 0.4091(3) 0.0532(3) 0.34447(11) 0.0314(8) Uani 1 1 d . H11 H 0.331474 0.043976 0.332475 0.038 Uiso 1 1 calc R C12 C 0.5042(4) 0.0717(3) 0.31961(11) 0.0340(8) Uani 1 1 d . H12 H 0.492495 0.074766 0.290505 0.041 Uiso 1 1 calc R C13 C 0.6167(3) 0.0856(3) 0.33761(11) 0.0335(8) Uani 1 1 d . H13 H 0.682487 0.098376 0.320729 0.040 Uiso 1 1 calc R C14 C 0.6341(3) 0.0810(3) 0.38020(10) 0.0252(7) Uani 1 1 d . H14 H 0.711610 0.091260 0.392154 0.030 Uiso 1 1 calc R C15 C 0.5553(3) 0.0498(2) 0.45159(9) 0.0207(6) Uani 1 1 d . H15A H 0.571172 -0.027108 0.457715 0.025 Uiso 1 1 calc R H15B H 0.478575 0.068172 0.463877 0.025 Uiso 1 1 calc R C16 C 0.6524(3) 0.1162(2) 0.47361(10) 0.0208(6) Uani 1 1 d . H16A H 0.730170 0.097721 0.462107 0.025 Uiso 1 1 calc R H16B H 0.655854 0.096734 0.503205 0.025 Uiso 1 1 calc R C17 C 0.7929(3) 0.3081(3) 0.66646(10) 0.0237(7) Uani 1 1 d . C18 C 0.7057(3) 0.2307(3) 0.67390(13) 0.0373(9) Uani 1 1 d . H18 H 0.693181 0.172707 0.655150 0.045 Uiso 1 1 calc R C19 C 0.6379(4) 0.2383(4) 0.70847(15) 0.0549(14) Uani 1 1 d . H19 H 0.579292 0.185196 0.713445 0.066 Uiso 1 1 calc R C20 C 0.6545(4) 0.3219(4) 0.73554(15) 0.0574(15) Uani 1 1 d . H20 H 0.606527 0.327017 0.758972 0.069 Uiso 1 1 calc R C21 C 0.7403(4) 0.3985(4) 0.72903(12) 0.0431(11) Uani 1 1 d . H21 H 0.752544 0.455921 0.748068 0.052 Uiso 1 1 calc R C22 C 0.8085(3) 0.3912(3) 0.69447(11) 0.0300(8) Uani 1 1 d . H22 H 0.867346 0.444366 0.689927 0.036 Uiso 1 1 calc R C23 C 0.8684(3) 0.2995(3) 0.62899(10) 0.0222(7) Uani 1 1 d . H23A H 0.836705 0.240834 0.611096 0.027 Uiso 1 1 calc R H23B H 0.950525 0.279601 0.638080 0.027 Uiso 1 1 calc R C24 C 0.8728(3) 0.4028(3) 0.60382(10) 0.0201(6) Uani 1 1 d . H24A H 0.927977 0.392949 0.581039 0.024 Uiso 1 1 calc R H24B H 0.903899 0.461963 0.621573 0.024 Uiso 1 1 calc R C25 C 0.3096(3) 0.2701(2) 0.64642(9) 0.0184(6) Uani 1 1 d . C26 C 0.2439(3) 0.3636(3) 0.63867(9) 0.0205(6) Uani 1 1 d . H26 H 0.254624 0.402281 0.613832 0.025 Uiso 1 1 calc R C27 C 0.1631(3) 0.4010(3) 0.66662(10) 0.0252(7) Uani 1 1 d . H27 H 0.118642 0.464665 0.660821 0.030 Uiso 1 1 calc R C28 C 0.1475(3) 0.3454(3) 0.70301(10) 0.0299(8) Uani 1 1 d . H28 H 0.091512 0.370114 0.722100 0.036 Uiso 1 1 calc R C29 C 0.2139(3) 0.2537(3) 0.71137(10) 0.0282(8) Uani 1 1 d . H29 H 0.204363 0.216215 0.736554 0.034 Uiso 1 1 calc R C30 C 0.2943(3) 0.2160(3) 0.68337(9) 0.0231(7) Uani 1 1 d . H30 H 0.339110 0.152742 0.689447 0.028 Uiso 1 1 calc R C31 C 0.3912(3) 0.2238(2) 0.61468(9) 0.0189(6) Uani 1 1 d . H31A H 0.341650 0.194821 0.591413 0.023 Uiso 1 1 calc R H31B H 0.435920 0.162818 0.627330 0.023 Uiso 1 1 calc R C32 C 0.4799(3) 0.3037(2) 0.59771(9) 0.0169(6) Uani 1 1 d . H32A H 0.542487 0.320236 0.619011 0.020 Uiso 1 1 calc R H32B H 0.438776 0.371671 0.589985 0.020 Uiso 1 1 calc R C33 C 0.0267(3) 0.1286(2) 0.55992(9) 0.0191(6) Uani 1 1 d . C34 C -0.0782(3) 0.0948(2) 0.53975(10) 0.0213(7) Uani 1 1 d . H34 H -0.111896 0.137128 0.517915 0.026 Uiso 1 1 calc R C35 C -0.1345(3) 0.0001(3) 0.55103(11) 0.0265(7) Uani 1 1 d . H35 H -0.206125 -0.021723 0.537026 0.032 Uiso 1 1 calc R C36 C -0.0860(3) -0.0623(3) 0.58270(11) 0.0277(7) Uani 1 1 d . H36 H -0.124057 -0.127153 0.590375 0.033 Uiso 1 1 calc R C37 C 0.0184(3) -0.0300(3) 0.60324(12) 0.0350(9) Uani 1 1 d . H37 H 0.051545 -0.072330 0.625162 0.042 Uiso 1 1 calc R C38 C 0.0739(3) 0.0643(3) 0.59159(11) 0.0303(8) Uani 1 1 d . H38 H 0.145880 0.085592 0.605549 0.036 Uiso 1 1 calc R C39 C 0.0864(3) 0.2325(2) 0.54864(10) 0.0195(6) Uani 1 1 d . H39A H 0.116779 0.268371 0.574153 0.023 Uiso 1 1 calc R H39B H 0.026689 0.280840 0.535174 0.023 Uiso 1 1 calc R C40 C 0.1889(3) 0.2166(2) 0.51992(10) 0.0191(6) Uani 1 1 d . H40A H 0.157419 0.203873 0.491454 0.023 Uiso 1 1 calc R H40B H 0.236355 0.152891 0.528728 0.023 Uiso 1 1 calc R C41 C 0.0820(3) 0.6734(2) 0.61123(9) 0.0186(6) Uani 1 1 d . C42 C 0.1889(3) 0.6824(3) 0.63446(10) 0.0237(7) Uani 1 1 d . H42 H 0.262307 0.683867 0.620851 0.028 Uiso 1 1 calc R C43 C 0.1889(3) 0.6891(3) 0.67675(10) 0.0280(7) Uani 1 1 d . H43 H 0.262042 0.695011 0.692153 0.034 Uiso 1 1 calc R C44 C 0.0825(3) 0.6872(3) 0.69696(10) 0.0283(8) Uani 1 1 d . H44 H 0.082759 0.691598 0.726182 0.034 Uiso 1 1 calc R C45 C -0.0243(3) 0.6789(3) 0.67449(10) 0.0243(7) Uani 1 1 d . H45 H -0.097520 0.677713 0.688211 0.029 Uiso 1 1 calc R C46 C -0.0236(3) 0.6723(2) 0.63185(10) 0.0203(6) Uani 1 1 d . H46 H -0.096969 0.666962 0.616518 0.024 Uiso 1 1 calc R C47 C 0.0827(3) 0.6657(2) 0.56460(9) 0.0188(6) Uani 1 1 d . H47A H 0.120583 0.731019 0.553537 0.023 Uiso 1 1 calc R H47B H -0.000432 0.663131 0.553462 0.023 Uiso 1 1 calc R C48 C 0.1494(3) 0.5659(2) 0.55001(9) 0.0164(6) Uani 1 1 d . H48A H 0.107749 0.499853 0.558641 0.020 Uiso 1 1 calc R H48B H 0.230971 0.564890 0.562586 0.020 Uiso 1 1 calc R 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 Ni1 0.01288(17) 0.01304(18) 0.01519(19) -0.00011(14) 0.00155(14) 0.00067(14) S1 0.0146(3) 0.0162(3) 0.0163(4) -0.0017(3) 0.0011(3) 0.0018(3) C1 0.0160(14) 0.0188(15) 0.0189(15) -0.0012(12) -0.0014(12) 0.0032(12) S2 0.0134(3) 0.0158(3) 0.0167(4) -0.0016(3) 0.0005(3) -0.0008(3) Ni2 0.01245(17) 0.01527(18) 0.01576(19) -0.00012(15) 0.00078(14) 0.00054(14) C2 0.0255(16) 0.0250(17) 0.0261(17) -0.0074(14) -0.0003(13) -0.0023(14) Ni3 0.01256(17) 0.01402(18) 0.01434(18) -0.00098(15) 0.00102(14) -0.00129(14) C3 0.039(2) 0.035(2) 0.0190(17) -0.0100(15) 0.0030(15) -0.0016(16) S3 0.0145(3) 0.0148(3) 0.0149(3) -0.0008(3) 0.0009(3) 0.0002(3) S4 0.0143(3) 0.0161(3) 0.0165(4) -0.0008(3) 0.0012(3) -0.0019(3) C4 0.0289(17) 0.0325(19) 0.0237(17) 0.0020(15) 0.0063(14) 0.0012(15) S5 0.0148(3) 0.0160(3) 0.0165(4) 0.0005(3) 0.0013(3) 0.0011(3) C5 0.0225(16) 0.0268(17) 0.0269(18) 0.0010(14) -0.0014(13) -0.0036(13) S6 0.0132(3) 0.0149(3) 0.0152(3) 0.0001(3) 0.0020(3) 0.0005(3) C6 0.0246(16) 0.0234(16) 0.0164(15) -0.0010(13) -0.0005(12) -0.0002(13) C7 0.0178(14) 0.0185(15) 0.0212(16) -0.0058(12) -0.0013(12) 0.0010(12) C8 0.0135(13) 0.0211(15) 0.0165(15) -0.0020(12) 0.0004(11) 0.0018(12) C9 0.0266(16) 0.0093(13) 0.0233(16) -0.0025(12) 0.0009(13) 0.0001(12) C10 0.0232(16) 0.0189(16) 0.0320(19) -0.0034(14) 0.0032(14) -0.0019(13) C11 0.0345(19) 0.0292(19) 0.0295(19) -0.0042(15) -0.0136(15) -0.0009(15) C12 0.052(2) 0.0289(19) 0.0209(18) -0.0017(15) 0.0000(16) -0.0044(17) C13 0.042(2) 0.0303(19) 0.0291(19) -0.0038(16) 0.0116(16) -0.0063(16) C14 0.0254(17) 0.0230(17) 0.0274(18) -0.0034(14) 0.0028(14) -0.0020(13) C15 0.0251(16) 0.0153(15) 0.0217(16) -0.0023(12) 0.0026(13) -0.0009(12) C16 0.0196(15) 0.0172(15) 0.0254(17) -0.0014(13) -0.0011(13) 0.0041(12) C17 0.0166(14) 0.0265(17) 0.0277(17) 0.0123(14) -0.0037(13) 0.0053(13) C18 0.0246(18) 0.038(2) 0.049(2) 0.0223(19) -0.0066(17) -0.0044(16) C19 0.026(2) 0.075(3) 0.064(3) 0.048(3) 0.005(2) 0.003(2) C20 0.039(2) 0.087(4) 0.048(3) 0.047(3) 0.024(2) 0.029(3) C21 0.049(2) 0.054(3) 0.027(2) 0.0183(18) 0.0113(18) 0.030(2) C22 0.0281(18) 0.035(2) 0.0267(18) 0.0076(15) 0.0031(14) 0.0095(15) C23 0.0218(15) 0.0214(16) 0.0233(16) 0.0012(13) -0.0025(13) 0.0045(13) C24 0.0160(14) 0.0231(16) 0.0209(16) 0.0012(13) -0.0018(12) 0.0008(12) C25 0.0143(13) 0.0231(16) 0.0179(15) -0.0008(12) -0.0007(11) -0.0073(12) C26 0.0205(15) 0.0237(16) 0.0176(15) -0.0019(13) 0.0023(12) -0.0034(13) C27 0.0190(15) 0.0300(18) 0.0267(17) -0.0058(14) -0.0003(13) -0.0002(14) C28 0.0201(16) 0.048(2) 0.0216(17) -0.0059(16) 0.0072(13) -0.0027(15) C29 0.0260(17) 0.042(2) 0.0164(16) 0.0031(15) 0.0025(13) -0.0092(15) C30 0.0221(15) 0.0280(17) 0.0191(16) 0.0058(13) -0.0002(12) -0.0052(13) C31 0.0181(14) 0.0165(15) 0.0223(16) 0.0015(12) 0.0030(12) -0.0006(12) C32 0.0166(14) 0.0182(15) 0.0160(15) -0.0006(12) 0.0027(11) -0.0014(12) C33 0.0169(14) 0.0188(15) 0.0218(16) 0.0005(12) 0.0036(12) 0.0003(12) C34 0.0194(15) 0.0181(15) 0.0263(17) 0.0011(13) -0.0016(13) 0.0011(12) C35 0.0193(15) 0.0255(17) 0.0345(19) -0.0019(15) -0.0013(14) -0.0027(13) C36 0.0229(16) 0.0210(16) 0.039(2) 0.0044(15) 0.0016(14) -0.0033(13) C37 0.0289(18) 0.033(2) 0.042(2) 0.0181(17) -0.0083(16) -0.0025(16) C38 0.0205(16) 0.0301(19) 0.040(2) 0.0084(16) -0.0068(15) -0.0032(14) C39 0.0162(14) 0.0164(15) 0.0260(17) 0.0000(13) 0.0013(12) 0.0007(12) C40 0.0187(14) 0.0156(14) 0.0230(16) 0.0021(12) 0.0009(12) 0.0002(12) C41 0.0221(15) 0.0148(14) 0.0188(15) -0.0028(12) 0.0019(12) -0.0004(12) C42 0.0169(14) 0.0299(18) 0.0246(17) -0.0035(14) 0.0038(13) -0.0024(13) C43 0.0238(16) 0.0343(19) 0.0256(18) -0.0061(15) -0.0020(14) -0.0019(14) C44 0.0319(18) 0.039(2) 0.0145(16) -0.0074(14) 0.0032(13) -0.0030(16) C45 0.0236(16) 0.0279(17) 0.0219(17) -0.0030(14) 0.0065(13) 0.0005(14) C46 0.0189(14) 0.0195(15) 0.0225(16) -0.0024(13) 0.0004(12) -0.0014(12) C47 0.0173(14) 0.0221(16) 0.0169(15) -0.0006(12) 0.0021(12) 0.0018(12) C48 0.0185(14) 0.0155(14) 0.0153(14) 0.0013(12) 0.0022(11) 0.0031(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 S1 Ni1 Ni3 132.58(3) . 3_666 S1 Ni1 S3 98.55(4) . 3_666 S3 Ni1 Ni3 49.87(2) 3_666 3_666 S5 Ni1 S1 82.54(3) . . S5 Ni1 Ni3 118.27(3) . 3_666 S5 Ni1 S3 163.69(3) . 3_666 S6 Ni1 S1 176.56(3) . . S6 Ni1 Ni3 49.78(2) . 3_666 S6 Ni1 S3 81.51(3) . 3_666 S6 Ni1 S5 98.38(3) . . Ni1 S1 Ni2 86.55(3) . . C8 S1 Ni1 113.41(10) . . C8 S1 Ni2 112.79(10) . . C2 C1 C6 118.1(3) . . C2 C1 C7 120.0(3) . . C6 C1 C7 121.9(3) . . Ni2 S2 Ni3 83.29(3) . . C16 S2 Ni2 103.48(11) . . C16 S2 Ni3 107.60(10) . . S1 Ni2 S2 99.00(4) . . S1 Ni2 Ni3 138.63(3) . . S1 Ni2 S4 171.68(3) . . S2 Ni2 Ni3 48.56(3) . . S4 Ni2 S2 82.46(3) . . S4 Ni2 Ni3 47.36(2) . . S5 Ni2 S1 82.45(3) . . S5 Ni2 S2 170.57(3) . . S5 Ni2 Ni3 125.35(3) . . S5 Ni2 S4 97.46(3) . . C1 C2 H2 119.5 . . C1 C2 C3 121.0(3) . . C3 C2 H2 119.5 . . Ni1 Ni3 Ni2 115.328(16) 3_666 . S2 Ni3 Ni1 122.41(3) . 3_666 S2 Ni3 Ni2 48.15(2) . . S3 Ni3 Ni1 49.89(2) . 3_666 S3 Ni3 S2 167.82(3) . . S3 Ni3 Ni2 123.29(3) . . S4 Ni3 Ni1 130.74(3) . 3_666 S4 Ni3 S2 82.64(3) . . S4 Ni3 Ni2 48.01(2) . . S4 Ni3 S3 96.50(3) . . S4 Ni3 S6 176.46(3) . 3_666 S6 Ni3 Ni1 49.59(2) 3_666 3_666 S6 Ni3 S2 100.03(3) 3_666 . S6 Ni3 Ni2 135.53(3) 3_666 . S6 Ni3 S3 81.38(3) 3_666 . C2 C3 H3 120.0 . . C4 C3 C2 119.9(3) . . C4 C3 H3 120.0 . . Ni3 S3 Ni1 80.24(3) . 3_666 C24 S3 Ni1 109.45(10) . 3_666 C24 S3 Ni3 106.87(11) . . Ni3 S4 Ni2 84.63(3) . . C32 S4 Ni2 112.87(10) . . C32 S4 Ni3 114.79(10) . . C3 C4 H4 120.0 . . C3 C4 C5 119.9(3) . . C5 C4 H4 120.0 . . Ni1 S5 Ni2 86.69(3) . . C40 S5 Ni1 112.24(10) . . C40 S5 Ni2 104.77(10) . . C4 C5 H5 120.0 . . C4 C5 C6 120.0(3) . . C6 C5 H5 120.0 . . Ni1 S6 Ni3 80.63(3) . 3_666 C48 S6 Ni1 115.88(10) . . C48 S6 Ni3 113.25(10) . 3_666 C1 C6 H6 119.5 . . C5 C6 C1 121.0(3) . . C5 C6 H6 119.5 . . C1 C7 H7A 108.7 . . C1 C7 H7B 108.7 . . C1 C7 C8 114.1(2) . . H7A C7 H7B 107.6 . . C8 C7 H7A 108.7 . . C8 C7 H7B 108.7 . . S1 C8 H8A 109.4 . . S1 C8 H8B 109.4 . . C7 C8 S1 111.0(2) . . C7 C8 H8A 109.4 . . C7 C8 H8B 109.4 . . H8A C8 H8B 108.0 . . C10 C9 C15 119.1(3) . . C14 C9 C10 118.2(3) . . C14 C9 C15 122.6(3) . . C9 C10 H10 119.4 . . C11 C10 C9 121.2(3) . . C11 C10 H10 119.4 . . C10 C11 H11 120.0 . . C12 C11 C10 120.0(3) . . C12 C11 H11 120.0 . . C11 C12 H12 120.4 . . C11 C12 C13 119.2(3) . . C13 C12 H12 120.4 . . C12 C13 H13 119.7 . . C12 C13 C14 120.5(3) . . C14 C13 H13 119.7 . . C9 C14 C13 120.7(3) . . C9 C14 H14 119.6 . . C13 C14 H14 119.6 . . C9 C15 H15A 107.8 . . C9 C15 H15B 107.8 . . C9 C15 C16 118.0(3) . . H15A C15 H15B 107.2 . . C16 C15 H15A 107.8 . . C16 C15 H15B 107.8 . . S2 C16 H16A 109.0 . . S2 C16 H16B 109.0 . . C15 C16 S2 113.0(2) . . C15 C16 H16A 109.0 . . C15 C16 H16B 109.0 . . H16A C16 H16B 107.8 . . C18 C17 C23 120.5(3) . . C22 C17 C18 118.2(3) . . C22 C17 C23 121.3(3) . . C17 C18 H18 119.9 . . C19 C18 C17 120.2(4) . . C19 C18 H18 119.9 . . C18 C19 H19 119.8 . . C20 C19 C18 120.5(4) . . C20 C19 H19 119.8 . . C19 C20 H20 119.8 . . C19 C20 C21 120.4(4) . . C21 C20 H20 119.8 . . C20 C21 H21 120.3 . . C20 C21 C22 119.4(4) . . C22 C21 H21 120.3 . . C17 C22 C21 121.4(4) . . C17 C22 H22 119.3 . . C21 C22 H22 119.3 . . C17 C23 H23A 108.8 . . C17 C23 H23B 108.8 . . C17 C23 C24 113.7(3) . . H23A C23 H23B 107.7 . . C24 C23 H23A 108.8 . . C24 C23 H23B 108.8 . . S3 C24 H24A 109.3 . . S3 C24 H24B 109.3 . . C23 C24 S3 111.6(2) . . C23 C24 H24A 109.3 . . C23 C24 H24B 109.3 . . H24A C24 H24B 108.0 . . C26 C25 C31 121.5(3) . . C30 C25 C26 118.4(3) . . C30 C25 C31 120.0(3) . . C25 C26 H26 119.4 . . C27 C26 C25 121.1(3) . . C27 C26 H26 119.4 . . C26 C27 H27 120.1 . . C28 C27 C26 119.8(3) . . C28 C27 H27 120.1 . . C27 C28 H28 120.2 . . C29 C28 C27 119.6(3) . . C29 C28 H28 120.2 . . C28 C29 H29 119.7 . . C28 C29 C30 120.6(3) . . C30 C29 H29 119.7 . . C25 C30 H30 119.8 . . C29 C30 C25 120.4(3) . . C29 C30 H30 119.8 . . C25 C31 H31A 108.6 . . C25 C31 H31B 108.6 . . C25 C31 C32 114.8(2) . . H31A C31 H31B 107.6 . . C32 C31 H31A 108.6 . . C32 C31 H31B 108.6 . . S4 C32 H32A 109.9 . . S4 C32 H32B 109.9 . . C31 C32 S4 108.9(2) . . C31 C32 H32A 109.9 . . C31 C32 H32B 109.9 . . H32A C32 H32B 108.3 . . C34 C33 C39 121.4(3) . . C38 C33 C34 117.9(3) . . C38 C33 C39 120.6(3) . . C33 C34 H34 119.4 . . C35 C34 C33 121.1(3) . . C35 C34 H34 119.4 . . C34 C35 H35 120.1 . . C36 C35 C34 119.9(3) . . C36 C35 H35 120.1 . . C35 C36 H36 120.0 . . C35 C36 C37 120.0(3) . . C37 C36 H36 120.0 . . C36 C37 H37 120.2 . . C38 C37 C36 119.6(3) . . C38 C37 H37 120.2 . . C33 C38 H38 119.3 . . C37 C38 C33 121.5(3) . . C37 C38 H38 119.3 . . C33 C39 H39A 109.0 . . C33 C39 H39B 109.0 . . C33 C39 C40 113.1(2) . . H39A C39 H39B 107.8 . . C40 C39 H39A 109.0 . . C40 C39 H39B 109.0 . . S5 C40 H40A 109.8 . . S5 C40 H40B 109.8 . . C39 C40 S5 109.2(2) . . C39 C40 H40A 109.8 . . C39 C40 H40B 109.8 . . H40A C40 H40B 108.3 . . C42 C41 C47 120.5(3) . . C46 C41 C42 118.4(3) . . C46 C41 C47 121.1(3) . . C41 C42 H42 119.6 . . C43 C42 C41 120.7(3) . . C43 C42 H42 119.6 . . C42 C43 H43 119.9 . . C42 C43 C44 120.2(3) . . C44 C43 H43 119.9 . . C43 C44 H44 120.0 . . C43 C44 C45 119.9(3) . . C45 C44 H44 120.0 . . C44 C45 H45 120.2 . . C44 C45 C46 119.6(3) . . C46 C45 H45 120.2 . . C41 C46 C45 121.2(3) . . C41 C46 H46 119.4 . . C45 C46 H46 119.4 . . C41 C47 H47A 109.1 . . C41 C47 H47B 109.1 . . C41 C47 C48 112.3(2) . . H47A C47 H47B 107.9 . . C48 C47 H47A 109.1 . . C48 C47 H47B 109.1 . . S6 C48 H48A 109.9 . . S6 C48 H48B 109.9 . . C47 C48 S6 109.1(2) . . C47 C48 H48A 109.9 . . C47 C48 H48B 109.9 . . H48A C48 H48B 108.3 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ni1 S1 2.1937(9) . Ni1 Ni3 2.8382(9) 3_666 Ni1 S3 2.2026(9) 3_666 Ni1 S5 2.1920(9) . Ni1 S6 2.1903(9) . S1 Ni2 2.1968(9) . S1 C8 1.830(3) . C1 C2 1.391(4) . C1 C6 1.393(4) . C1 C7 1.515(4) . S2 Ni2 2.2108(10) . S2 Ni3 2.2252(9) . S2 C16 1.841(3) . Ni2 Ni3 2.9478(9) . Ni2 S4 2.2006(9) . Ni2 S5 2.1928(9) . C2 H2 0.9500 . C2 C3 1.393(5) . Ni3 S3 2.2020(9) . Ni3 S4 2.1779(9) . Ni3 S6 2.1966(9) 3_666 C3 H3 0.9500 . C3 C4 1.379(5) . S3 C24 1.836(3) . S4 C32 1.829(3) . C4 H4 0.9500 . C4 C5 1.382(5) . S5 C40 1.845(3) . C5 H5 0.9500 . C5 C6 1.391(4) . S6 C48 1.814(3) . C6 H6 0.9500 . C7 H7A 0.9900 . C7 H7B 0.9900 . C7 C8 1.524(4) . C8 H8A 0.9900 . C8 H8B 0.9900 . C9 C10 1.391(4) . C9 C14 1.384(4) . C9 C15 1.511(4) . C10 H10 0.9500 . C10 C11 1.388(5) . C11 H11 0.9500 . C11 C12 1.381(5) . C12 H12 0.9500 . C12 C13 1.385(5) . C13 H13 0.9500 . C13 C14 1.390(5) . C14 H14 0.9500 . C15 H15A 0.9900 . C15 H15B 0.9900 . C15 C16 1.525(4) . C16 H16A 0.9900 . C16 H16B 0.9900 . C17 C18 1.400(5) . C17 C22 1.382(5) . C17 C23 1.512(5) . C18 H18 0.9500 . C18 C19 1.383(6) . C19 H19 0.9500 . C19 C20 1.368(7) . C20 H20 0.9500 . C20 C21 1.377(7) . C21 H21 0.9500 . C21 C22 1.385(5) . C22 H22 0.9500 . C23 H23A 0.9900 . C23 H23B 0.9900 . C23 C24 1.522(4) . C24 H24A 0.9900 . C24 H24B 0.9900 . C25 C26 1.394(4) . C25 C30 1.391(4) . C25 C31 1.517(4) . C26 H26 0.9500 . C26 C27 1.387(4) . C27 H27 0.9500 . C27 C28 1.385(5) . C28 H28 0.9500 . C28 C29 1.383(5) . C29 H29 0.9500 . C29 C30 1.386(5) . C30 H30 0.9500 . C31 H31A 0.9900 . C31 H31B 0.9900 . C31 C32 1.524(4) . C32 H32A 0.9900 . C32 H32B 0.9900 . C33 C34 1.393(4) . C33 C38 1.392(4) . C33 C39 1.506(4) . C34 H34 0.9500 . C34 C35 1.390(4) . C35 H35 0.9500 . C35 C36 1.383(5) . C36 H36 0.9500 . C36 C37 1.387(5) . C37 H37 0.9500 . C37 C38 1.387(5) . C38 H38 0.9500 . C39 H39A 0.9900 . C39 H39B 0.9900 . C39 C40 1.522(4) . C40 H40A 0.9900 . C40 H40B 0.9900 . C41 C42 1.400(4) . C41 C46 1.384(4) . C41 C47 1.517(4) . C42 H42 0.9500 . C42 C43 1.376(5) . C43 H43 0.9500 . C43 C44 1.385(5) . C44 H44 0.9500 . C44 C45 1.387(5) . C45 H45 0.9500 . C45 C46 1.387(4) . C46 H46 0.9500 . C47 H47A 0.9900 . C47 H47B 0.9900 . C47 C48 1.532(4) . C48 H48A 0.9900 . C48 H48B 0.9900 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 Ni1 S1 C8 C7 -86.1(2) . Ni1 S3 C24 C23 -164.90(19) 3_666 Ni1 S5 C40 C39 -103.9(2) . Ni1 S6 C48 C47 177.11(16) . C1 C2 C3 C4 1.3(5) . C1 C7 C8 S1 179.5(2) . Ni2 S1 C8 C7 177.59(17) . Ni2 S2 C16 C15 57.5(2) . Ni2 S4 C32 C31 91.8(2) . Ni2 S5 C40 C39 163.61(18) . C2 C1 C6 C5 1.0(5) . C2 C1 C7 C8 140.6(3) . C2 C3 C4 C5 -0.2(5) . Ni3 S2 C16 C15 144.6(2) . Ni3 S3 C24 C23 -79.5(2) . Ni3 S4 C32 C31 -173.41(16) . Ni3 S6 C48 C47 86.5(2) 3_666 C3 C4 C5 C6 -0.5(5) . C4 C5 C6 C1 0.0(5) . C6 C1 C2 C3 -1.7(5) . C6 C1 C7 C8 -42.6(4) . C7 C1 C2 C3 175.2(3) . C7 C1 C6 C5 -175.8(3) . C9 C10 C11 C12 0.1(5) . C9 C15 C16 S2 62.5(3) . C10 C9 C14 C13 -0.8(5) . C10 C9 C15 C16 -149.2(3) . C10 C11 C12 C13 -0.4(5) . C11 C12 C13 C14 0.1(6) . C12 C13 C14 C9 0.5(5) . C14 C9 C10 C11 0.5(5) . C14 C9 C15 C16 33.4(4) . C15 C9 C10 C11 -177.0(3) . C15 C9 C14 C13 176.6(3) . C17 C18 C19 C20 0.5(6) . C17 C23 C24 S3 -62.9(3) . C18 C17 C22 C21 -0.1(5) . C18 C17 C23 C24 129.6(3) . C18 C19 C20 C21 -1.0(6) . C19 C20 C21 C22 0.9(6) . C20 C21 C22 C17 -0.4(5) . C22 C17 C18 C19 0.0(5) . C22 C17 C23 C24 -51.2(4) . C23 C17 C18 C19 179.3(3) . C23 C17 C22 C21 -179.3(3) . C25 C26 C27 C28 0.4(5) . C25 C31 C32 S4 -167.5(2) . C26 C25 C30 C29 1.0(5) . C26 C25 C31 C32 52.0(4) . C26 C27 C28 C29 0.9(5) . C27 C28 C29 C30 -1.2(5) . C28 C29 C30 C25 0.2(5) . C30 C25 C26 C27 -1.3(4) . C30 C25 C31 C32 -131.4(3) . C31 C25 C26 C27 175.3(3) . C31 C25 C30 C29 -175.7(3) . C33 C34 C35 C36 -0.2(5) . C33 C39 C40 S5 -162.2(2) . C34 C33 C38 C37 -0.7(5) . C34 C33 C39 C40 -98.5(3) . C34 C35 C36 C37 0.3(5) . C35 C36 C37 C38 -0.6(6) . C36 C37 C38 C33 0.8(6) . C38 C33 C34 C35 0.4(5) . C38 C33 C39 C40 82.8(4) . C39 C33 C34 C35 -178.3(3) . C39 C33 C38 C37 178.1(3) . C41 C42 C43 C44 -0.1(5) . C41 C47 C48 S6 -175.3(2) . C42 C41 C46 C45 -0.6(5) . C42 C41 C47 C48 61.3(4) . C42 C43 C44 C45 -0.2(5) . C43 C44 C45 C46 0.1(5) . C44 C45 C46 C41 0.3(5) . C46 C41 C42 C43 0.5(5) . C46 C41 C47 C48 -119.0(3) . C47 C41 C42 C43 -179.8(3) . C47 C41 C46 C45 179.7(3) .