#------------------------------------------------------------------------------ #$Date: 2018-02-24 05:08:55 +0200 (Sat, 24 Feb 2018) $ #$Revision: 206631 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/13/7121312.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_7121312 loop_ _publ_author_name 'Terada, Misaki' 'Nishii , Yuji' 'Miura, Masahiro' _publ_section_title ; Synthesis, crystal structure and reactivity of \h2--thiophyne Ni complexes ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C8CC00705E _journal_year 2018 _chemical_formula_moiety 'C37 H59 I Ni P2 S' _chemical_formula_sum 'C37 H59 I Ni P2 S' _chemical_formula_weight 783.49 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_block_doi 10.5517/ccdc.csd.cc1nb1pq _audit_update_record ; 2017-01-23 deposited with the CCDC. 2018-02-21 downloaded from the CCDC. ; _cell_angle_alpha 96.001(14) _cell_angle_beta 91.24(3) _cell_angle_gamma 101.865(19) _cell_formula_units_Z 2 _cell_length_a 8.481(11) _cell_length_b 11.052(15) _cell_length_c 21.03(3) _cell_measurement_reflns_used 5026 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 27.50 _cell_measurement_theta_min 3.20 _cell_volume 1917(5) _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_molecular_graphics 'CrystalStructure 4.2.1' _computing_publication_material 'CrystalStructure 4.2.1 (Rigaku, 2016)' _computing_structure_refinement 'SHELXL Version 2014/7 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 13.653 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.958 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.958 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 10935 _diffrn_reflns_point_group_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.958 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.488 _diffrn_reflns_theta_min 3.068 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.473 _exptl_absorpt_correction_T_max 0.814 _exptl_absorpt_correction_T_min 0.729 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.358 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 816.00 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.140 _refine_diff_density_max 1.21 _refine_diff_density_min -1.53 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 379 _refine_ls_number_reflns 8427 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0549 _refine_ls_shift/su_max 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0374P)^2^+2.6090P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1183 _refine_ls_wR_factor_ref 0.1380 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6408 _reflns_number_total 8427 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file c8cc00705e2.cif _cod_data_source_block 175-01 _cod_database_code 7121312 _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL 175-01 CELL 0.71075 8.48100 11.05200 21.03000 96.00100 91.24000 101.86500 ZERR 2 0.01100 0.01500 0.03000 0.01400 0.03000 0.01900 LATT 1 SFAC C H I NI P S UNIT 74 118 2 2 4 2 L.S. 20 FMAP 2 PLAN 25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -100.0 ACTA SIZE 0.200 0.200 0.140 WGHT 0.037400 2.609000 FVAR 0.92006 I1 3 1.198245 0.164265 0.185688 11.00000 0.03050 0.04507 = 0.03405 0.00781 0.00673 0.00931 NI6 4 0.966306 0.111638 0.259660 11.00000 0.02395 0.03259 = 0.02546 0.00261 0.00090 0.00680 S36 6 1.172550 0.014349 0.365759 11.00000 0.03424 0.08068 = 0.03677 0.01833 0.00472 0.01979 P2 5 0.782431 0.087889 0.179014 11.00000 0.02843 0.03042 = 0.02680 0.00216 0.00067 0.01036 P4 5 0.770858 0.052117 0.322522 11.00000 0.02574 0.03375 = 0.02544 0.00153 0.00219 0.00655 C3 1 1.205304 0.373348 0.344964 11.00000 0.06579 0.04949 = 0.06498 -0.01917 0.01001 -0.01203 AFIX 33 H3A 2 1.276099 0.436851 0.374593 11.00000 -1.20000 H3B 2 1.241916 0.379536 0.301316 11.00000 -1.20000 H3C 2 1.094570 0.386381 0.346881 11.00000 -1.20000 AFIX 0 C7 1 0.246341 -0.217563 0.149186 11.00000 0.04137 0.05599 = 0.10836 0.00459 -0.01059 0.00474 AFIX 43 H7 2 0.243608 -0.140524 0.133404 11.00000 -1.20000 AFIX 0 C8 1 0.574087 0.045177 0.279092 11.00000 0.02686 0.03688 = 0.03376 -0.00144 0.00083 0.00432 AFIX 23 H8A 2 0.489065 -0.016844 0.296269 11.00000 -1.20000 H8B 2 0.543887 0.127268 0.286261 11.00000 -1.20000 AFIX 0 C9 1 0.762325 -0.106388 0.345726 11.00000 0.03671 0.03808 = 0.01946 0.00392 0.00347 0.01502 AFIX 13 H9 2 0.850685 -0.098214 0.379153 11.00000 -1.20000 AFIX 0 C10 1 0.860067 0.126330 0.456271 11.00000 0.03844 0.03493 = 0.03157 -0.00066 0.00357 0.00751 AFIX 23 H10A 2 0.832159 0.037895 0.464231 11.00000 -1.20000 H10B 2 0.974476 0.145244 0.444846 11.00000 -1.20000 AFIX 0 C11 1 0.752971 0.146794 0.399934 11.00000 0.03367 0.03641 = 0.03459 0.00555 0.00426 0.00838 AFIX 13 H11 2 0.638659 0.121856 0.412338 11.00000 -1.20000 AFIX 0 C12 1 0.584682 0.009459 0.206985 11.00000 0.02641 0.03501 = 0.03193 0.00412 -0.00200 0.00923 AFIX 23 H12A 2 0.496315 0.034297 0.183395 11.00000 -1.20000 H12B 2 0.572035 -0.081861 0.198136 11.00000 -1.20000 AFIX 0 C13 1 0.736293 0.230729 0.149094 11.00000 0.03351 0.03266 = 0.03402 0.00236 -0.00094 0.01384 AFIX 13 H13 2 0.635855 0.201678 0.121170 11.00000 -1.20000 AFIX 0 C14 1 0.693558 0.323502 0.203762 11.00000 0.04103 0.03802 = 0.03730 -0.00179 0.00000 0.01116 AFIX 23 H14A 2 0.608306 0.279250 0.229433 11.00000 -1.20000 H14B 2 0.789973 0.358329 0.232392 11.00000 -1.20000 AFIX 0 C15 1 0.798768 -0.199303 0.289652 11.00000 0.03826 0.03334 = 0.03040 0.00097 0.00478 0.00853 AFIX 23 H15A 2 0.711826 -0.213434 0.255851 11.00000 -1.20000 H15B 2 0.901436 -0.163084 0.270814 11.00000 -1.20000 AFIX 0 C16 1 0.222195 -0.229666 0.212016 11.00000 0.04364 0.07181 = 0.10573 -0.03272 0.00012 0.01593 AFIX 43 H16 2 0.203738 -0.161341 0.240082 11.00000 -1.20000 AFIX 0 C17 1 0.853791 -0.133819 0.117494 11.00000 0.03984 0.03315 = 0.03285 -0.00256 0.00305 0.01083 AFIX 23 H17A 2 0.763261 -0.184725 0.138032 11.00000 -1.20000 H17B 2 0.949350 -0.116153 0.147498 11.00000 -1.20000 AFIX 0 C18 1 1.123586 0.138049 0.331008 11.00000 0.03814 0.05026 = 0.01943 -0.00064 0.00383 0.00203 C19 1 0.811072 -0.324182 0.313490 11.00000 0.04640 0.04567 = 0.02625 0.00493 -0.00443 0.01158 AFIX 23 H19A 2 0.902872 -0.311441 0.345072 11.00000 -1.20000 H19B 2 0.830170 -0.383125 0.277122 11.00000 -1.20000 AFIX 0 C20 1 0.890992 -0.207276 0.055068 11.00000 0.04873 0.03054 = 0.03890 0.00045 0.01150 0.01585 AFIX 23 H20A 2 0.987040 -0.159122 0.036403 11.00000 -1.20000 H20B 2 0.915969 -0.287181 0.064849 11.00000 -1.20000 AFIX 0 C21 1 0.781672 0.285642 0.390910 11.00000 0.04311 0.03723 = 0.03982 0.00357 -0.00248 0.00899 AFIX 23 H21A 2 0.702406 0.298011 0.358240 11.00000 -1.20000 H21B 2 0.890761 0.311956 0.374723 11.00000 -1.20000 AFIX 0 C22 1 0.604177 -0.164204 0.376522 11.00000 0.04913 0.04002 = 0.04335 0.00649 0.01505 0.01105 AFIX 23 H22A 2 0.583747 -0.106257 0.413094 11.00000 -1.20000 H22B 2 0.512917 -0.176298 0.344737 11.00000 -1.20000 AFIX 0 C23 1 0.838714 0.208929 0.517598 11.00000 0.05865 0.04297 = 0.02753 0.00051 0.00222 0.00924 AFIX 23 H23A 2 0.726013 0.186365 0.530748 11.00000 -1.20000 H23B 2 0.910479 0.194428 0.552495 11.00000 -1.20000 AFIX 0 C24 1 0.250445 -0.441637 0.193700 11.00000 0.06183 0.06551 = 0.18837 0.03930 0.00174 0.01445 AFIX 43 H24 2 0.250011 -0.519842 0.208710 11.00000 -1.20000 AFIX 0 C25 1 0.666914 -0.035339 0.054276 11.00000 0.04245 0.04335 = 0.03138 0.00339 -0.00253 0.01784 AFIX 23 H25A 2 0.644852 0.045190 0.044053 11.00000 -1.20000 H25B 2 0.569304 -0.081627 0.072792 11.00000 -1.20000 AFIX 0 C26 1 0.809334 -0.011171 0.103873 11.00000 0.02550 0.03488 = 0.03397 0.00170 0.00474 0.00757 AFIX 13 H26 2 0.904075 0.036203 0.083129 11.00000 -1.20000 AFIX 0 C27 1 0.273974 -0.312711 0.109111 11.00000 0.06402 0.11000 = 0.08256 -0.01470 -0.00632 0.02137 AFIX 43 H27 2 0.291792 -0.301889 0.065431 11.00000 -1.20000 AFIX 0 C28 1 0.613416 -0.289872 0.399974 11.00000 0.05981 0.04349 = 0.04570 0.01236 0.01873 0.00562 AFIX 23 H28A 2 0.698258 -0.277074 0.434538 11.00000 -1.20000 H28B 2 0.509189 -0.326356 0.417593 11.00000 -1.20000 AFIX 0 C29 1 0.757896 0.496349 0.132136 11.00000 0.06260 0.03672 = 0.06917 0.01129 0.00691 0.01868 AFIX 23 H29A 2 0.856313 0.538621 0.158121 11.00000 -1.20000 H29B 2 0.712875 0.560505 0.112734 11.00000 -1.20000 AFIX 0 C30 1 0.634629 0.428961 0.175097 11.00000 0.05052 0.03576 = 0.05879 0.00203 -0.00525 0.02105 AFIX 23 H30A 2 0.532460 0.394324 0.149868 11.00000 -1.20000 H30B 2 0.612380 0.489328 0.210186 11.00000 -1.20000 AFIX 0 C31 1 1.307335 0.108944 0.423104 11.00000 0.03204 0.13773 = 0.03215 0.02299 0.00153 0.01049 AFIX 43 H31 2 1.366087 0.079586 0.455050 11.00000 -1.20000 AFIX 0 C32 1 1.316387 0.232882 0.415377 11.00000 0.03302 0.12906 = 0.03228 0.00002 0.00469 -0.00986 AFIX 43 H32 2 1.384016 0.300258 0.441084 11.00000 -1.20000 AFIX 0 C33 1 0.276886 -0.425386 0.130258 11.00000 0.05731 0.07486 = 0.18134 -0.05668 -0.00500 0.02117 AFIX 43 H33 2 0.297000 -0.492058 0.101424 11.00000 -1.20000 AFIX 0 C34 1 0.802204 0.403573 0.078530 11.00000 0.07420 0.04564 = 0.04386 0.02311 0.00975 0.01977 AFIX 23 H34A 2 0.706522 0.368430 0.049558 11.00000 -1.20000 H34B 2 0.887945 0.447832 0.053069 11.00000 -1.20000 AFIX 0 C35 1 0.224667 -0.342665 0.234973 11.00000 0.04301 0.14199 = 0.08774 0.01974 -0.00187 0.00363 AFIX 43 H35 2 0.208672 -0.351805 0.278931 11.00000 -1.20000 AFIX 0 C38 1 0.702716 -0.110638 -0.007796 11.00000 0.04429 0.05738 = 0.03610 -0.00922 -0.00627 0.01605 AFIX 23 H38A 2 0.606365 -0.129275 -0.037416 11.00000 -1.20000 H38B 2 0.792408 -0.060321 -0.029037 11.00000 -1.20000 AFIX 0 C39 1 0.748293 -0.232907 0.006436 11.00000 0.05259 0.03659 = 0.04279 -0.00659 0.00370 0.01258 AFIX 23 H39A 2 0.654676 -0.287089 0.023532 11.00000 -1.20000 H39B 2 0.776912 -0.277060 -0.033676 11.00000 -1.20000 AFIX 0 C40 1 0.651612 -0.378757 0.344994 11.00000 0.06758 0.02974 = 0.05295 0.00699 0.00156 0.01198 AFIX 23 H40A 2 0.561759 -0.396857 0.312272 11.00000 -1.20000 H40B 2 0.660750 -0.458105 0.361177 11.00000 -1.20000 AFIX 0 C41 1 0.860992 0.298068 0.107319 11.00000 0.05492 0.04420 = 0.04683 0.01690 0.01322 0.02181 AFIX 23 H41A 2 0.884735 0.238103 0.072345 11.00000 -1.20000 H41B 2 0.962135 0.332750 0.133207 11.00000 -1.20000 AFIX 0 C42 1 0.878383 0.345807 0.506956 11.00000 0.05916 0.04603 = 0.04559 -0.00638 -0.00665 0.00540 AFIX 23 H42A 2 0.992170 0.369542 0.495273 11.00000 -1.20000 H42B 2 0.864097 0.397625 0.546883 11.00000 -1.20000 AFIX 0 C43 1 0.766880 0.368467 0.453285 11.00000 0.06426 0.03215 = 0.05582 -0.00655 -0.01074 0.01481 AFIX 23 H43A 2 0.794995 0.457020 0.445556 11.00000 -1.20000 H43B 2 0.653911 0.350420 0.466546 11.00000 -1.20000 AFIX 0 C44 1 1.210386 0.247015 0.363448 11.00000 0.03485 0.07083 = 0.04080 -0.00321 0.00861 -0.00627 HKLF 4 REM 175-01 REM R1 = 0.0549 for 6408 Fo > 4sig(Fo) and 0.0775 for all 8427 data REM 379 parameters refined using 0 restraints END WGHT 0.0312 2.5998 REM Instructions for potential hydrogen bonds HTAB C9 S36 HTAB C10 S36 EQIV $1 x-1, y, z HTAB C12 I1_$1 HTAB C26 I1 HTAB C41 I1 REM Highest difference peak 1.212, deepest hole -1.531, 1-sigma level 0.115 Q1 1 0.6364 -0.4396 0.3680 11.00000 0.05 1.09 Q2 1 1.4018 0.5108 0.4477 11.00000 0.05 0.72 Q3 1 0.8618 -0.3928 0.2962 11.00000 0.05 0.71 Q4 1 1.2289 0.2179 0.2495 11.00000 0.05 0.62 Q5 1 1.1419 0.1061 0.1317 11.00000 0.05 0.62 Q6 1 1.1409 0.1797 0.2379 11.00000 0.05 0.62 Q7 1 1.1721 0.0921 0.3604 11.00000 0.05 0.62 Q8 1 0.9494 0.0476 0.2006 11.00000 0.05 0.59 Q9 1 1.3570 0.1976 0.2094 11.00000 0.05 0.57 Q10 1 0.9737 0.0251 0.2061 11.00000 0.05 0.54 Q11 1 0.8308 0.5780 0.4516 11.00000 0.05 0.53 Q12 1 1.0329 0.1234 0.1763 11.00000 0.05 0.52 Q13 1 1.3260 0.4157 0.3248 11.00000 0.05 0.51 Q14 1 1.2501 0.2848 0.1712 11.00000 0.05 0.49 Q15 1 1.0544 -0.3543 0.3766 11.00000 0.05 0.49 Q16 1 0.8863 0.1737 0.2996 11.00000 0.05 0.49 Q17 1 0.5871 -0.2165 -0.1147 11.00000 0.05 0.48 Q18 1 1.2426 0.2253 0.1380 11.00000 0.05 0.48 Q19 1 0.7889 0.0456 0.2373 11.00000 0.05 0.48 Q20 1 0.4362 -0.3283 0.2626 11.00000 0.05 0.46 Q21 1 1.2676 0.1592 0.1550 11.00000 0.05 0.46 Q22 1 1.1364 0.1052 0.2327 11.00000 0.05 0.46 Q23 1 1.1621 0.0429 0.2083 11.00000 0.05 0.45 Q24 1 1.0464 0.1553 0.1989 11.00000 0.05 0.45 Q25 1 1.0171 0.1772 0.3131 11.00000 0.05 0.44 ; _shelx_res_checksum 7226 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z 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 I1 I 1.19824(4) 0.16427(3) 0.18569(2) 0.03601(12) Uani 1 1 d . . Ni6 Ni 0.96631(7) 0.11164(6) 0.25966(3) 0.02725(16) Uani 1 1 d . . S36 S 1.17255(17) 0.01435(17) 0.36576(7) 0.0485(4) Uani 1 1 d . . P2 P 0.78243(15) 0.08789(12) 0.17901(6) 0.0280(3) Uani 1 1 d . . P4 P 0.77086(15) 0.05212(12) 0.32252(6) 0.0284(3) Uani 1 1 d . . C3 C 1.2053(8) 0.3733(6) 0.3450(3) 0.065(2) Uani 1 1 d . . H3A H 1.2761 0.4369 0.3746 0.078 Uiso 1 1 calc R U H3B H 1.2419 0.3795 0.3013 0.078 Uiso 1 1 calc R U H3C H 1.0946 0.3864 0.3469 0.078 Uiso 1 1 calc R U C7 C 0.2463(8) -0.2176(7) 0.1492(4) 0.070(2) Uani 1 1 d . . H7 H 0.2436 -0.1405 0.1334 0.084 Uiso 1 1 calc R U C8 C 0.5741(6) 0.0452(5) 0.2791(2) 0.0332(11) Uani 1 1 d . . H8A H 0.4891 -0.0168 0.2963 0.040 Uiso 1 1 calc R U H8B H 0.5439 0.1273 0.2863 0.040 Uiso 1 1 calc R U C9 C 0.7623(6) -0.1064(5) 0.3457(2) 0.0303(11) Uani 1 1 d . . H9 H 0.8507 -0.0982 0.3792 0.036 Uiso 1 1 calc R U C10 C 0.8601(6) 0.1263(5) 0.4563(2) 0.0353(12) Uani 1 1 d . . H10A H 0.8322 0.0379 0.4642 0.042 Uiso 1 1 calc R U H10B H 0.9745 0.1452 0.4448 0.042 Uiso 1 1 calc R U C11 C 0.7530(6) 0.1468(5) 0.3999(2) 0.0346(11) Uani 1 1 d . . H11 H 0.6387 0.1219 0.4123 0.041 Uiso 1 1 calc R U C12 C 0.5847(6) 0.0095(5) 0.2070(2) 0.0307(11) Uani 1 1 d . . H12A H 0.4963 0.0343 0.1834 0.037 Uiso 1 1 calc R U H12B H 0.5720 -0.0819 0.1981 0.037 Uiso 1 1 calc R U C13 C 0.7363(6) 0.2307(5) 0.1491(2) 0.0325(11) Uani 1 1 d . . H13 H 0.6359 0.2017 0.1212 0.039 Uiso 1 1 calc R U C14 C 0.6936(7) 0.3235(5) 0.2038(2) 0.0388(12) Uani 1 1 d . . H14A H 0.6083 0.2792 0.2294 0.047 Uiso 1 1 calc R U H14B H 0.7900 0.3583 0.2324 0.047 Uiso 1 1 calc R U C15 C 0.7988(6) -0.1993(5) 0.2897(2) 0.0340(11) Uani 1 1 d . . H15A H 0.7118 -0.2134 0.2559 0.041 Uiso 1 1 calc R U H15B H 0.9014 -0.1631 0.2708 0.041 Uiso 1 1 calc R U C16 C 0.2222(8) -0.2297(8) 0.2120(5) 0.076(3) Uani 1 1 d . . H16 H 0.2037 -0.1613 0.2401 0.092 Uiso 1 1 calc R U C17 C 0.8538(6) -0.1338(5) 0.1175(2) 0.0352(12) Uani 1 1 d . . H17A H 0.7633 -0.1847 0.1380 0.042 Uiso 1 1 calc R U H17B H 0.9494 -0.1162 0.1475 0.042 Uiso 1 1 calc R U C18 C 1.1236(6) 0.1380(5) 0.3310(2) 0.0373(12) Uani 1 1 d . . C19 C 0.8111(7) -0.3242(5) 0.3135(2) 0.0392(13) Uani 1 1 d . . H19A H 0.9029 -0.3114 0.3451 0.047 Uiso 1 1 calc R U H19B H 0.8302 -0.3831 0.2771 0.047 Uiso 1 1 calc R U C20 C 0.8910(7) -0.2073(5) 0.0551(2) 0.0384(12) Uani 1 1 d . . H20A H 0.9870 -0.1591 0.0364 0.046 Uiso 1 1 calc R U H20B H 0.9160 -0.2872 0.0648 0.046 Uiso 1 1 calc R U C21 C 0.7817(7) 0.2856(5) 0.3909(3) 0.0401(13) Uani 1 1 d . . H21A H 0.7024 0.2980 0.3582 0.048 Uiso 1 1 calc R U H21B H 0.8908 0.3120 0.3747 0.048 Uiso 1 1 calc R U C22 C 0.6042(7) -0.1642(5) 0.3765(3) 0.0436(14) Uani 1 1 d . . H22A H 0.5837 -0.1063 0.4131 0.052 Uiso 1 1 calc R U H22B H 0.5129 -0.1763 0.3447 0.052 Uiso 1 1 calc R U C23 C 0.8387(7) 0.2089(5) 0.5176(2) 0.0435(14) Uani 1 1 d . . H23A H 0.7260 0.1864 0.5307 0.052 Uiso 1 1 calc R U H23B H 0.9105 0.1944 0.5525 0.052 Uiso 1 1 calc R U C24 C 0.2504(11) -0.4416(9) 0.1937(7) 0.103(4) Uani 1 1 d . . H24 H 0.2500 -0.5198 0.2087 0.124 Uiso 1 1 calc R U C25 C 0.6669(6) -0.0353(5) 0.0543(2) 0.0379(12) Uani 1 1 d . . H25A H 0.6449 0.0452 0.0441 0.045 Uiso 1 1 calc R U H25B H 0.5693 -0.0816 0.0728 0.045 Uiso 1 1 calc R U C26 C 0.8093(6) -0.0112(5) 0.1039(2) 0.0314(11) Uani 1 1 d . . H26 H 0.9041 0.0362 0.0831 0.038 Uiso 1 1 calc R U C27 C 0.2740(9) -0.3127(10) 0.1091(4) 0.087(3) Uani 1 1 d . . H27 H 0.2918 -0.3019 0.0654 0.104 Uiso 1 1 calc R U C28 C 0.6134(8) -0.2899(5) 0.4000(3) 0.0496(15) Uani 1 1 d . . H28A H 0.6983 -0.2771 0.4345 0.060 Uiso 1 1 calc R U H28B H 0.5092 -0.3264 0.4176 0.060 Uiso 1 1 calc R U C29 C 0.7579(8) 0.4963(6) 0.1321(3) 0.0545(16) Uani 1 1 d . . H29A H 0.8563 0.5386 0.1581 0.065 Uiso 1 1 calc R U H29B H 0.7129 0.5605 0.1127 0.065 Uiso 1 1 calc R U C30 C 0.6346(7) 0.4290(5) 0.1751(3) 0.0470(14) Uani 1 1 d . . H30A H 0.5325 0.3943 0.1499 0.056 Uiso 1 1 calc R U H30B H 0.6124 0.4893 0.2102 0.056 Uiso 1 1 calc R U C31 C 1.3073(7) 0.1089(9) 0.4231(3) 0.067(2) Uani 1 1 d . . H31 H 1.3661 0.0796 0.4551 0.081 Uiso 1 1 calc R U C32 C 1.3164(7) 0.2329(9) 0.4154(3) 0.069(2) Uani 1 1 d . . H32 H 1.3840 0.3003 0.4411 0.083 Uiso 1 1 calc R U C33 C 0.2769(10) -0.4254(10) 0.1303(7) 0.109(4) Uani 1 1 d . . H33 H 0.2970 -0.4921 0.1014 0.130 Uiso 1 1 calc R U C34 C 0.8022(8) 0.4036(6) 0.0785(3) 0.0521(16) Uani 1 1 d . . H34A H 0.7065 0.3684 0.0496 0.063 Uiso 1 1 calc R U H34B H 0.8879 0.4478 0.0531 0.063 Uiso 1 1 calc R U C35 C 0.2247(9) -0.3427(12) 0.2350(5) 0.093(3) Uani 1 1 d . . H35 H 0.2087 -0.3518 0.2789 0.111 Uiso 1 1 calc R U C38 C 0.7027(7) -0.1106(6) -0.0078(3) 0.0463(15) Uani 1 1 d . . H38A H 0.6064 -0.1293 -0.0374 0.056 Uiso 1 1 calc R U H38B H 0.7924 -0.0603 -0.0290 0.056 Uiso 1 1 calc R U C39 C 0.7483(7) -0.2329(5) 0.0064(3) 0.0443(14) Uani 1 1 d . . H39A H 0.6547 -0.2871 0.0235 0.053 Uiso 1 1 calc R U H39B H 0.7769 -0.2771 -0.0337 0.053 Uiso 1 1 calc R U C40 C 0.6516(8) -0.3788(5) 0.3450(3) 0.0497(15) Uani 1 1 d . . H40A H 0.5618 -0.3969 0.3123 0.060 Uiso 1 1 calc R U H40B H 0.6608 -0.4581 0.3612 0.060 Uiso 1 1 calc R U C41 C 0.8610(7) 0.2981(5) 0.1073(3) 0.0460(14) Uani 1 1 d . . H41A H 0.8847 0.2381 0.0723 0.055 Uiso 1 1 calc R U H41B H 0.9621 0.3328 0.1332 0.055 Uiso 1 1 calc R U C42 C 0.8784(8) 0.3458(6) 0.5070(3) 0.0520(16) Uani 1 1 d . . H42A H 0.9922 0.3695 0.4953 0.062 Uiso 1 1 calc R U H42B H 0.8641 0.3976 0.5469 0.062 Uiso 1 1 calc R U C43 C 0.7669(8) 0.3685(5) 0.4533(3) 0.0511(15) Uani 1 1 d . . H43A H 0.7950 0.4570 0.4456 0.061 Uiso 1 1 calc R U H43B H 0.6539 0.3504 0.4665 0.061 Uiso 1 1 calc R U C44 C 1.2104(7) 0.2470(7) 0.3634(3) 0.0519(16) Uani 1 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.03050(19) 0.0451(2) 0.0340(2) 0.00781(16) 0.00673(15) 0.00931(15) Ni6 0.0239(3) 0.0326(4) 0.0255(3) 0.0026(3) 0.0009(3) 0.0068(3) S36 0.0342(7) 0.0807(12) 0.0368(7) 0.0183(8) 0.0047(6) 0.0198(7) P2 0.0284(6) 0.0304(7) 0.0268(6) 0.0022(5) 0.0007(5) 0.0104(5) P4 0.0257(6) 0.0337(7) 0.0254(6) 0.0015(5) 0.0022(5) 0.0066(5) C3 0.066(4) 0.049(4) 0.065(4) -0.019(3) 0.010(4) -0.012(3) C7 0.041(4) 0.056(5) 0.108(7) 0.005(5) -0.011(4) 0.005(3) C8 0.027(3) 0.037(3) 0.034(3) -0.001(2) 0.001(2) 0.004(2) C9 0.037(3) 0.038(3) 0.019(2) 0.004(2) 0.003(2) 0.015(2) C10 0.038(3) 0.035(3) 0.032(3) -0.001(2) 0.004(2) 0.008(2) C11 0.034(3) 0.036(3) 0.035(3) 0.006(2) 0.004(2) 0.008(2) C12 0.026(2) 0.035(3) 0.032(3) 0.004(2) -0.002(2) 0.009(2) C13 0.034(3) 0.033(3) 0.034(3) 0.002(2) -0.001(2) 0.014(2) C14 0.041(3) 0.038(3) 0.037(3) -0.002(2) 0.000(2) 0.011(2) C15 0.038(3) 0.033(3) 0.030(3) 0.001(2) 0.005(2) 0.009(2) C16 0.044(4) 0.072(6) 0.106(7) -0.033(5) 0.000(4) 0.016(4) C17 0.040(3) 0.033(3) 0.033(3) -0.003(2) 0.003(2) 0.011(2) C18 0.038(3) 0.050(3) 0.019(2) -0.001(2) 0.004(2) 0.002(2) C19 0.046(3) 0.046(3) 0.026(2) 0.005(2) -0.004(2) 0.012(3) C20 0.049(3) 0.031(3) 0.039(3) 0.000(2) 0.012(3) 0.016(2) C21 0.043(3) 0.037(3) 0.040(3) 0.004(2) -0.002(3) 0.009(2) C22 0.049(3) 0.040(3) 0.043(3) 0.006(3) 0.015(3) 0.011(3) C23 0.059(4) 0.043(3) 0.028(3) 0.001(2) 0.002(3) 0.009(3) C24 0.062(6) 0.066(6) 0.188(12) 0.039(8) 0.002(7) 0.014(5) C25 0.042(3) 0.043(3) 0.031(3) 0.003(2) -0.003(2) 0.018(3) C26 0.025(2) 0.035(3) 0.034(3) 0.002(2) 0.005(2) 0.008(2) C27 0.064(5) 0.110(8) 0.083(6) -0.015(6) -0.006(5) 0.021(5) C28 0.060(4) 0.043(4) 0.046(3) 0.012(3) 0.019(3) 0.006(3) C29 0.063(4) 0.037(4) 0.069(4) 0.011(3) 0.007(3) 0.019(3) C30 0.051(4) 0.036(3) 0.059(4) 0.002(3) -0.005(3) 0.021(3) C31 0.032(3) 0.138(8) 0.032(3) 0.023(4) 0.002(3) 0.010(4) C32 0.033(3) 0.129(7) 0.032(3) 0.000(4) 0.005(3) -0.010(4) C33 0.057(5) 0.075(7) 0.181(12) -0.057(8) -0.005(7) 0.021(5) C34 0.074(4) 0.046(4) 0.044(3) 0.023(3) 0.010(3) 0.020(3) C35 0.043(4) 0.142(10) 0.088(6) 0.020(7) -0.002(4) 0.004(5) C38 0.044(3) 0.057(4) 0.036(3) -0.009(3) -0.006(3) 0.016(3) C39 0.053(4) 0.037(3) 0.043(3) -0.007(3) 0.004(3) 0.013(3) C40 0.068(4) 0.030(3) 0.053(4) 0.007(3) 0.002(3) 0.012(3) C41 0.055(4) 0.044(4) 0.047(3) 0.017(3) 0.013(3) 0.022(3) C42 0.059(4) 0.046(4) 0.046(3) -0.006(3) -0.007(3) 0.005(3) C43 0.064(4) 0.032(3) 0.056(4) -0.007(3) -0.011(3) 0.015(3) C44 0.035(3) 0.071(5) 0.041(3) -0.003(3) 0.009(3) -0.006(3) 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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; I I -0.4742 1.8119 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.3393 1.1124 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (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 C18 Ni6 P4 90.83(18) C18 Ni6 P2 177.82(17) P4 Ni6 P2 88.61(12) C18 Ni6 I1 88.62(18) P4 Ni6 I1 175.62(5) P2 Ni6 I1 92.11(11) C18 S36 C31 94.2(4) C12 P2 C13 103.0(2) C12 P2 C26 103.9(2) C13 P2 C26 103.3(2) C12 P2 Ni6 108.17(18) C13 P2 Ni6 118.20(18) C26 P2 Ni6 118.39(18) C9 P4 C8 105.7(2) C9 P4 C11 103.7(2) C8 P4 C11 103.1(2) C9 P4 Ni6 113.39(16) C8 P4 Ni6 108.90(19) C11 P4 Ni6 120.73(18) C44 C3 H3A 109.5 C44 C3 H3B 109.5 H3A C3 H3B 109.5 C44 C3 H3C 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 C27 C7 C16 121.0(9) C27 C7 H7 119.5 C16 C7 H7 119.5 C12 C8 P4 111.0(3) C12 C8 H8A 109.4 P4 C8 H8A 109.4 C12 C8 H8B 109.4 P4 C8 H8B 109.4 H8A C8 H8B 108.0 C22 C9 C15 109.7(4) C22 C9 P4 114.8(3) C15 C9 P4 113.0(3) C22 C9 H9 106.3 C15 C9 H9 106.3 P4 C9 H9 106.3 C23 C10 C11 111.7(4) C23 C10 H10A 109.3 C11 C10 H10A 109.3 C23 C10 H10B 109.3 C11 C10 H10B 109.3 H10A C10 H10B 107.9 C21 C11 C10 110.4(4) C21 C11 P4 110.5(4) C10 C11 P4 115.4(4) C21 C11 H11 106.7 C10 C11 H11 106.7 P4 C11 H11 106.7 C8 C12 P2 110.3(3) C8 C12 H12A 109.6 P2 C12 H12A 109.6 C8 C12 H12B 109.6 P2 C12 H12B 109.6 H12A C12 H12B 108.1 C41 C13 C14 110.5(4) C41 C13 P2 115.8(4) C14 C13 P2 112.6(4) C41 C13 H13 105.7 C14 C13 H13 105.7 P2 C13 H13 105.7 C30 C14 C13 109.8(4) C30 C14 H14A 109.7 C13 C14 H14A 109.7 C30 C14 H14B 109.7 C13 C14 H14B 109.7 H14A C14 H14B 108.2 C19 C15 C9 110.8(4) C19 C15 H15A 109.5 C9 C15 H15A 109.5 C19 C15 H15B 109.5 C9 C15 H15B 109.5 H15A C15 H15B 108.1 C7 C16 C35 119.5(8) C7 C16 H16 120.2 C35 C16 H16 120.2 C26 C17 C20 110.8(4) C26 C17 H17A 109.5 C20 C17 H17A 109.5 C26 C17 H17B 109.5 C20 C17 H17B 109.5 H17A C17 H17B 108.1 C44 C18 S36 108.3(5) C44 C18 Ni6 130.2(5) S36 C18 Ni6 121.5(3) C15 C19 C40 109.3(4) C15 C19 H19A 109.8 C40 C19 H19A 109.8 C15 C19 H19B 109.8 C40 C19 H19B 109.8 H19A C19 H19B 108.3 C39 C20 C17 111.2(4) C39 C20 H20A 109.4 C17 C20 H20A 109.4 C39 C20 H20B 109.4 C17 C20 H20B 109.4 H20A C20 H20B 108.0 C11 C21 C43 112.8(5) C11 C21 H21A 109.0 C43 C21 H21A 109.0 C11 C21 H21B 109.0 C43 C21 H21B 109.0 H21A C21 H21B 107.8 C28 C22 C9 111.4(4) C28 C22 H22A 109.3 C9 C22 H22A 109.3 C28 C22 H22B 109.3 C9 C22 H22B 109.3 H22A C22 H22B 108.0 C42 C23 C10 110.8(5) C42 C23 H23A 109.5 C10 C23 H23A 109.5 C42 C23 H23B 109.5 C10 C23 H23B 109.5 H23A C23 H23B 108.1 C33 C24 C35 119.1(10) C33 C24 H24 120.5 C35 C24 H24 120.5 C26 C25 C38 111.5(4) C26 C25 H25A 109.3 C38 C25 H25A 109.3 C26 C25 H25B 109.3 C38 C25 H25B 109.3 H25A C25 H25B 108.0 C17 C26 C25 110.6(4) C17 C26 P2 112.2(3) C25 C26 P2 114.7(3) C17 C26 H26 106.2 C25 C26 H26 106.2 P2 C26 H26 106.2 C7 C27 C33 120.9(9) C7 C27 H27 119.5 C33 C27 H27 119.5 C40 C28 C22 110.2(5) C40 C28 H28A 109.6 C22 C28 H28A 109.6 C40 C28 H28B 109.6 C22 C28 H28B 109.6 H28A C28 H28B 108.1 C30 C29 C34 110.7(5) C30 C29 H29A 109.5 C34 C29 H29A 109.5 C30 C29 H29B 109.5 C34 C29 H29B 109.5 H29A C29 H29B 108.1 C29 C30 C14 112.1(5) C29 C30 H30A 109.2 C14 C30 H30A 109.2 C29 C30 H30B 109.2 C14 C30 H30B 109.2 H30A C30 H30B 107.9 C32 C31 S36 110.2(5) C32 C31 H31 124.9 S36 C31 H31 124.9 C31 C32 C44 111.5(6) C31 C32 H32 124.2 C44 C32 H32 124.2 C24 C33 C27 119.7(9) C24 C33 H33 120.1 C27 C33 H33 120.1 C41 C34 C29 110.5(5) C41 C34 H34A 109.6 C29 C34 H34A 109.6 C41 C34 H34B 109.6 C29 C34 H34B 109.6 H34A C34 H34B 108.1 C24 C35 C16 119.8(9) C24 C35 H35 120.1 C16 C35 H35 120.1 C39 C38 C25 111.1(5) C39 C38 H38A 109.4 C25 C38 H38A 109.4 C39 C38 H38B 109.4 C25 C38 H38B 109.4 H38A C38 H38B 108.0 C20 C39 C38 110.6(4) C20 C39 H39A 109.5 C38 C39 H39A 109.5 C20 C39 H39B 109.5 C38 C39 H39B 109.5 H39A C39 H39B 108.1 C28 C40 C19 112.0(5) C28 C40 H40A 109.2 C19 C40 H40A 109.2 C28 C40 H40B 109.2 C19 C40 H40B 109.2 H40A C40 H40B 107.9 C13 C41 C34 111.6(5) C13 C41 H41A 109.3 C34 C41 H41A 109.3 C13 C41 H41B 109.3 C34 C41 H41B 109.3 H41A C41 H41B 108.0 C23 C42 C43 109.5(5) C23 C42 H42A 109.8 C43 C42 H42A 109.8 C23 C42 H42B 109.8 C43 C42 H42B 109.8 H42A C42 H42B 108.2 C42 C43 C21 111.1(5) C42 C43 H43A 109.4 C21 C43 H43A 109.4 C42 C43 H43B 109.4 C21 C43 H43B 109.4 H43A C43 H43B 108.0 C18 C44 C32 115.7(7) C18 C44 C3 123.6(6) C32 C44 C3 120.6(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance I1 Ni6 2.545(3) Ni6 C18 1.944(5) Ni6 P4 2.181(2) Ni6 P2 2.236(3) S36 C18 1.733(6) S36 C31 1.743(7) P2 C12 1.861(5) P2 C13 1.869(5) P2 C26 1.872(5) P4 C9 1.855(6) P4 C8 1.869(5) P4 C11 1.868(5) C3 C44 1.497(10) C3 H3A 0.9800 C3 H3B 0.9800 C3 H3C 0.9800 C7 C27 1.340(11) C7 C16 1.358(11) C7 H7 0.9500 C8 C12 1.536(7) C8 H8A 0.9900 C8 H8B 0.9900 C9 C22 1.549(7) C9 C15 1.560(6) C9 H9 1.0000 C10 C23 1.537(7) C10 C11 1.541(7) C10 H10A 0.9900 C10 H10B 0.9900 C11 C21 1.536(7) C11 H11 1.0000 C12 H12A 0.9900 C12 H12B 0.9900 C13 C41 1.516(7) C13 C14 1.558(7) C13 H13 1.0000 C14 C30 1.531(7) C14 H14A 0.9900 C14 H14B 0.9900 C15 C19 1.539(7) C15 H15A 0.9900 C15 H15B 0.9900 C16 C35 1.389(12) C16 H16 0.9500 C17 C26 1.532(7) C17 C20 1.544(7) C17 H17A 0.9900 C17 H17B 0.9900 C18 C44 1.378(8) C19 C40 1.555(8) C19 H19A 0.9900 C19 H19B 0.9900 C20 C39 1.528(8) C20 H20A 0.9900 C20 H20B 0.9900 C21 C43 1.542(7) C21 H21A 0.9900 C21 H21B 0.9900 C22 C28 1.538(8) C22 H22A 0.9900 C22 H22B 0.9900 C23 C42 1.522(8) C23 H23A 0.9900 C23 H23B 0.9900 C24 C33 1.382(14) C24 C35 1.380(13) C24 H24 0.9500 C25 C26 1.540(7) C25 C38 1.544(7) C25 H25A 0.9900 C25 H25B 0.9900 C26 H26 1.0000 C27 C33 1.370(14) C27 H27 0.9500 C28 C40 1.522(8) C28 H28A 0.9900 C28 H28B 0.9900 C29 C30 1.525(8) C29 C34 1.549(8) C29 H29A 0.9900 C29 H29B 0.9900 C30 H30A 0.9900 C30 H30B 0.9900 C31 C32 1.383(11) C31 H31 0.9500 C32 C44 1.441(9) C32 H32 0.9500 C33 H33 0.9500 C34 C41 1.532(8) C34 H34A 0.9900 C34 H34B 0.9900 C35 H35 0.9500 C38 C39 1.536(8) C38 H38A 0.9900 C38 H38B 0.9900 C39 H39A 0.9900 C39 H39B 0.9900 C40 H40A 0.9900 C40 H40B 0.9900 C41 H41A 0.9900 C41 H41B 0.9900 C42 C43 1.530(8) C42 H42A 0.9900 C42 H42B 0.9900 C43 H43A 0.9900 C43 H43B 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 C9 P4 C8 C12 -90.3(4) C11 P4 C8 C12 161.2(4) Ni6 P4 C8 C12 31.9(4) C8 P4 C9 C22 -46.9(4) C11 P4 C9 C22 61.1(4) Ni6 P4 C9 C22 -166.2(3) C8 P4 C9 C15 79.8(4) C11 P4 C9 C15 -172.1(4) Ni6 P4 C9 C15 -39.4(4) C23 C10 C11 C21 53.2(6) C23 C10 C11 P4 179.4(4) C9 P4 C11 C21 172.1(4) C8 P4 C11 C21 -77.9(4) Ni6 P4 C11 C21 43.8(4) C9 P4 C11 C10 46.0(4) C8 P4 C11 C10 156.1(4) Ni6 P4 C11 C10 -82.3(4) P4 C8 C12 P2 -39.6(4) C13 P2 C12 C8 -94.9(4) C26 P2 C12 C8 157.6(3) Ni6 P2 C12 C8 31.0(4) C12 P2 C13 C41 -164.6(4) C26 P2 C13 C41 -56.7(4) Ni6 P2 C13 C41 76.3(4) C12 P2 C13 C14 66.9(4) C26 P2 C13 C14 174.9(4) Ni6 P2 C13 C14 -52.2(4) C41 C13 C14 C30 56.7(6) P2 C13 C14 C30 -172.2(4) C22 C9 C15 C19 -57.6(6) P4 C9 C15 C19 172.9(3) C27 C7 C16 C35 -0.6(11) C31 S36 C18 C44 0.2(4) C31 S36 C18 Ni6 -178.6(3) C9 C15 C19 C40 57.4(6) C26 C17 C20 C39 -57.3(6) C10 C11 C21 C43 -51.7(6) P4 C11 C21 C43 179.5(4) C15 C9 C22 C28 56.9(6) P4 C9 C22 C28 -174.7(4) C11 C10 C23 C42 -58.2(6) C20 C17 C26 C25 55.9(6) C20 C17 C26 P2 -174.6(4) C38 C25 C26 C17 -55.3(6) C38 C25 C26 P2 176.5(4) C12 P2 C26 C17 -74.5(4) C13 P2 C26 C17 178.3(3) Ni6 P2 C26 C17 45.4(4) C12 P2 C26 C25 52.9(4) C13 P2 C26 C25 -54.3(4) Ni6 P2 C26 C25 172.8(3) C16 C7 C27 C33 0.7(12) C9 C22 C28 C40 -56.7(7) C34 C29 C30 C14 56.1(7) C13 C14 C30 C29 -56.4(6) C18 S36 C31 C32 -0.7(5) S36 C31 C32 C44 1.1(7) C35 C24 C33 C27 -1.3(14) C7 C27 C33 C24 0.2(14) C30 C29 C34 C41 -55.2(7) C33 C24 C35 C16 1.4(13) C7 C16 C35 C24 -0.5(12) C26 C25 C38 C39 55.4(6) C17 C20 C39 C38 57.0(6) C25 C38 C39 C20 -55.9(6) C22 C28 C40 C19 57.0(7) C15 C19 C40 C28 -57.6(6) C14 C13 C41 C34 -57.7(6) P2 C13 C41 C34 172.8(4) C29 C34 C41 C13 56.8(7) C10 C23 C42 C43 59.5(7) C23 C42 C43 C21 -57.4(7) C11 C21 C43 C42 54.6(7) S36 C18 C44 C32 0.5(6) Ni6 C18 C44 C32 179.1(4) S36 C18 C44 C3 177.0(5) Ni6 C18 C44 C3 -4.4(8) C31 C32 C44 C18 -1.0(8) C31 C32 C44 C3 -177.7(5)