#------------------------------------------------------------------------------ #$Date: 2021-12-07 04:20:38 +0200 (Tue, 07 Dec 2021) $ #$Revision: 271150 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564764.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_1564764 loop_ _publ_author_name 'Trofymchuk, Oleksandra S.' 'Ortega, Daniela E.' 'Cort\'es-Arriagada, Diego' 'Pereira, Alfredo' 'Daniliuc, Constantin G.' 'Klitzke, Clecio F.' 'Santos, Leonardo S.' 'Rojas, Rene S.' _publ_section_title ; Neutral and cationic methallyl nickel complexes in alkene activation: a combined DFT, ESI-MS and chemometric approach ; _journal_issue 22 _journal_name_full 'Catalysis Science & Technology' _journal_page_first 7475 _journal_page_last 7485 _journal_paper_doi 10.1039/D1CY01595H _journal_volume 11 _journal_year 2021 _chemical_formula_sum 'C60 H48 B F24 N3 Ni' _chemical_formula_weight 1336.53 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method 'APEX3 v2016.1-0' _audit_update_record ; 2021-04-06 deposited with the CCDC. 2021-09-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.7130(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.6058(3) _cell_length_b 36.2340(8) _cell_length_c 13.4322(4) _cell_measurement_reflns_used 10323 _cell_measurement_temperature 223.(2) _cell_measurement_theta_max 27.88 _cell_measurement_theta_min 3.84 _cell_volume 6132.5(3) _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_collection ; Collect (Nonius B.V., 1998) ; _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'XP (Sheldrick, 2014)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 223.(2) _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device_type 'rotating anode Nonius FR591' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'Montel mirror' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1140 _diffrn_reflns_av_unetI/netI 0.1390 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 44301 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 3.87 _diffrn_source 'Mo rotating anode' _diffrn_source_type 'Mo rotating anode' _exptl_absorpt_coefficient_mu 0.430 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 2712 _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.683 _refine_diff_density_min -0.738 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1058 _refine_ls_number_reflns 10535 _refine_ls_number_restraints 925 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.1837 _refine_ls_R_factor_gt 0.0927 _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^)+(0.0485P)^2^+23.7166P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1890 _refine_ls_wR_factor_ref 0.2411 _reflns_number_gt 5243 _reflns_number_total 10535 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cy01595h2.cif _cod_data_source_block dan7953 _cod_depositor_comments 'Adding full bibliography for 1564764.cif.' _cod_database_code 1564764 _shelx_res_file ; dan7953.res created by SHELXL-2014/7 TITL dan7953 in P2(1)/n CELL 0.71073 12.6058 36.2340 13.4322 90.000 91.713 90.000 ZERR 4.00 0.0003 0.0008 0.0004 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B N F NI UNIT 240 192 4 12 96 4 SIZE 0.45 0.10 0.02 TEMP -50 ACTA CONF OMIT -3 50 OMIT -3 0 9 L.S. 20 BOND $H FMAP 2 PLAN 10 SIMU 0.02 0.04 0.9 Ni1 > C44A SAME Ni1 c41A C42A C43A C44A SADI Ni1 C41 Ni1 c42 Ni1 C43 SADI C41 c42 c42 c43 SADI C42 c44 ISOR 0.01 $C $F WGHT 0.048500 23.716602 FVAR 0.31770 0.59677 0.89539 0.60257 0.70787 0.70370 0.56538 FVAR 0.63184 NI1 6 0.416294 1.143488 0.491690 11.00000 0.04989 0.05831 = 0.04635 -0.00816 -0.00344 -0.00182 PART 1 81 C41 1 0.561249 1.146135 0.435855 81.00000 0.05734 0.06703 = 0.06841 -0.00698 0.00710 -0.01807 AFIX 23 H41A 2 0.586683 1.123925 0.402443 81.00000 -1.20000 H41B 2 0.579796 1.169127 0.402118 81.00000 -1.20000 AFIX 0 C42 1 0.568749 1.146314 0.537370 81.00000 0.05611 0.06163 = 0.05393 -0.01041 -0.00319 -0.00239 C43 1 0.512891 1.173000 0.583839 81.00000 0.06307 0.07137 = 0.06842 -0.00656 -0.00711 -0.01424 AFIX 23 H43A 2 0.527058 1.198557 0.564402 81.00000 -1.20000 H43B 2 0.503158 1.169822 0.655442 81.00000 -1.20000 AFIX 0 C44 1 0.610373 1.113430 0.595192 81.00000 0.11601 0.10847 = 0.11960 0.01176 0.00095 -0.01074 AFIX 33 H44A 2 0.648102 1.097202 0.551017 81.00000 -1.50000 H44B 2 0.658288 1.121753 0.648408 81.00000 -1.50000 H44C 2 0.551504 1.100183 0.623346 81.00000 -1.50000 AFIX 0 PART 2 -81 C41A 1 0.563503 1.137475 0.441416 -81.00000 0.05938 0.07389 = 0.06612 -0.00602 0.00706 -0.00809 AFIX 23 H41C 2 0.577239 1.115073 0.403006 -81.00000 -1.20000 H41D 2 0.596901 1.159619 0.414546 -81.00000 -1.20000 AFIX 0 C42A 1 0.565893 1.133947 0.541796 -81.00000 0.03712 0.05515 = 0.04470 0.00753 0.00168 -0.00196 C43A 1 0.518395 1.159183 0.599824 -81.00000 0.07005 0.08159 = 0.07040 0.00012 -0.00243 0.00667 AFIX 23 H43C 2 0.545104 1.184533 0.596203 -81.00000 -1.20000 H43D 2 0.502300 1.151341 0.667545 -81.00000 -1.20000 AFIX 0 C44A 1 0.596124 1.098001 0.589346 -81.00000 0.08548 0.08099 = 0.11623 0.03022 -0.00264 0.01008 AFIX 33 H44D 2 0.629276 1.082289 0.540762 -81.00000 -1.50000 H44E 2 0.645598 1.102434 0.644753 -81.00000 -1.50000 H44F 2 0.533113 1.085956 0.613374 -81.00000 -1.50000 AFIX 0 PART 0 N1 4 0.341668 1.121182 0.378336 11.00000 0.04662 0.03991 = 0.03676 -0.00007 -0.00290 -0.00087 N2 4 0.285460 1.155256 0.554352 11.00000 0.05377 0.03345 = 0.04616 0.00708 -0.01428 -0.00450 B1 3 0.089737 0.864680 -0.014577 11.00000 0.04597 0.03424 = 0.04315 -0.00178 0.00368 0.00089 C1 1 0.249821 1.131565 0.348117 11.00000 0.04641 0.04682 = 0.04149 0.00184 -0.00246 -0.00373 C2 1 0.205148 1.166640 0.393247 11.00000 0.06268 0.05700 = 0.05093 0.00288 -0.00761 0.00613 AFIX 23 H2A 2 0.248609 1.187701 0.373650 11.00000 -1.20000 H2B 2 0.132964 1.170638 0.366287 11.00000 -1.20000 AFIX 0 C3 1 0.202487 1.165069 0.506288 11.00000 0.05931 0.03560 = 0.04953 0.00091 -0.00007 0.00142 C4 1 0.181505 1.112440 0.272460 11.00000 0.06377 0.06536 = 0.05976 -0.00088 -0.01620 0.00183 AFIX 137 H4A 2 0.215764 1.089799 0.252157 11.00000 -1.50000 H4B 2 0.170515 1.128356 0.215009 11.00000 -1.50000 H4C 2 0.113583 1.106663 0.300763 11.00000 -1.50000 AFIX 0 C5 1 0.099461 1.176202 0.548787 11.00000 0.05394 0.06990 = 0.05978 0.00766 -0.00041 0.01503 AFIX 137 H5A 2 0.102190 1.172226 0.620232 11.00000 -1.50000 H5B 2 0.042666 1.161513 0.518794 11.00000 -1.50000 H5C 2 0.086448 1.202114 0.535006 11.00000 -1.50000 AFIX 0 C11 1 0.386913 1.087790 0.335035 11.00000 0.04945 0.03987 = 0.04774 -0.00222 -0.00328 0.00103 C12 1 0.452545 1.092613 0.253897 11.00000 0.06166 0.04383 = 0.04541 -0.00910 -0.00478 0.00203 C13 1 0.499185 1.060847 0.215624 11.00000 0.07382 0.06733 = 0.07007 -0.00990 0.01126 0.00117 AFIX 43 H13 2 0.542434 1.062949 0.160099 11.00000 -1.20000 AFIX 0 C14 1 0.483692 1.026704 0.256714 11.00000 0.09381 0.05602 = 0.08212 -0.01459 0.00870 0.00465 AFIX 43 H14 2 0.517006 1.005816 0.230339 11.00000 -1.20000 AFIX 0 C15 1 0.418748 1.023259 0.337160 11.00000 0.08884 0.04512 = 0.08886 0.00002 -0.00613 -0.00387 AFIX 43 H15 2 0.407836 0.999729 0.364488 11.00000 -1.20000 AFIX 0 C16 1 0.369259 1.053370 0.378760 11.00000 0.06767 0.04521 = 0.05830 0.00092 0.00453 -0.00365 C17 1 0.469304 1.129551 0.202289 11.00000 0.06556 0.05607 = 0.05302 -0.00217 0.01250 0.00049 AFIX 13 H17 2 0.446722 1.149304 0.247961 11.00000 -1.20000 AFIX 0 C18 1 0.585554 1.136577 0.177966 11.00000 0.08126 0.09510 = 0.06586 0.00475 0.01974 -0.01612 AFIX 137 H18A 2 0.629610 1.133837 0.237959 11.00000 -1.50000 H18B 2 0.592961 1.161413 0.152132 11.00000 -1.50000 H18C 2 0.607687 1.118930 0.128410 11.00000 -1.50000 AFIX 0 C19 1 0.400233 1.132299 0.106357 11.00000 0.07762 0.10601 = 0.07678 0.03623 0.00228 0.01118 AFIX 137 H19A 2 0.418746 1.112526 0.061399 11.00000 -1.50000 H19B 2 0.412356 1.155903 0.074583 11.00000 -1.50000 H19C 2 0.325995 1.130204 0.122534 11.00000 -1.50000 AFIX 0 C20 1 0.294707 1.049075 0.465144 11.00000 0.08349 0.04806 = 0.07862 0.00913 0.00970 0.00245 AFIX 13 H20 2 0.265628 1.073708 0.480835 11.00000 -1.20000 AFIX 0 C21 1 0.352124 1.034358 0.558228 11.00000 0.10862 0.10717 = 0.09539 0.03351 0.00374 -0.00100 AFIX 137 H21A 2 0.373791 1.009044 0.547056 11.00000 -1.50000 H21B 2 0.304890 1.035263 0.613875 11.00000 -1.50000 H21C 2 0.414276 1.049391 0.573066 11.00000 -1.50000 AFIX 0 C22 1 0.202184 1.023747 0.436656 11.00000 0.11019 0.11630 = 0.11414 0.02348 0.01798 -0.02857 AFIX 137 H22A 2 0.166434 1.032995 0.376764 11.00000 -1.50000 H22B 2 0.152615 1.023068 0.490487 11.00000 -1.50000 H22C 2 0.228610 0.999056 0.424583 11.00000 -1.50000 AFIX 0 C31 1 0.280584 1.156374 0.663392 11.00000 0.04601 0.04266 = 0.03652 0.00208 -0.00088 0.00076 C32 1 0.290931 1.189764 0.712401 11.00000 0.05694 0.04589 = 0.04419 0.00032 0.00105 -0.00109 C33 1 0.285764 1.190750 0.816189 11.00000 0.05338 0.06161 = 0.05206 -0.00430 -0.00178 0.00449 AFIX 43 H33 2 0.294302 1.213354 0.849824 11.00000 -1.20000 AFIX 0 C34 1 0.268530 1.159403 0.869173 11.00000 0.05865 0.07215 = 0.05138 0.00213 0.00573 0.00050 AFIX 43 H34 2 0.262739 1.160467 0.938721 11.00000 -1.20000 AFIX 0 C35 1 0.259610 1.125997 0.819940 11.00000 0.06154 0.07356 = 0.05668 0.02737 0.00513 -0.00513 AFIX 43 H35 2 0.249146 1.104289 0.856682 11.00000 -1.20000 AFIX 0 C36 1 0.265936 1.123991 0.715937 11.00000 0.06117 0.05284 = 0.05456 0.00485 0.00361 -0.00626 AFIX 43 H36 2 0.260360 1.101203 0.682746 11.00000 -1.20000 AFIX 0 C37 1 0.311520 1.223104 0.657202 11.00000 0.06823 0.04647 = 0.06582 -0.00473 0.00163 -0.00653 N37 4 0.327813 1.248424 0.609634 11.00000 0.13261 0.04801 = 0.08798 0.00325 -0.00506 -0.01733 C51 1 0.210952 0.861715 0.031246 11.00000 0.04797 0.02881 = 0.04151 0.00088 0.00501 0.00027 C52 1 0.266435 0.828146 0.039146 11.00000 0.04634 0.03833 = 0.04531 -0.00270 0.00427 -0.00045 AFIX 43 H52 2 0.232593 0.806366 0.017273 11.00000 -1.20000 AFIX 0 C53 1 0.368911 0.826059 0.077918 11.00000 0.04394 0.04191 = 0.04424 -0.00102 0.00758 0.00418 C54 1 0.423575 0.857622 0.107284 11.00000 0.04615 0.05149 = 0.04465 -0.00427 0.00026 -0.00589 AFIX 43 H54 2 0.493348 0.856200 0.133714 11.00000 -1.20000 AFIX 0 C55 1 0.372399 0.891415 0.096576 11.00000 0.05545 0.03507 = 0.04950 -0.00247 -0.00424 -0.00629 C56 1 0.270108 0.893175 0.059951 11.00000 0.05279 0.03561 = 0.04668 0.00203 0.00663 0.00381 AFIX 43 H56 2 0.237733 0.916461 0.053626 11.00000 -1.20000 AFIX 0 SIMU 0.02 0.04 0.9 C57 > F3A SAME C57 F1A F2A F3A SADI C57 F1 C57 F2 C57 f3 SADI f1 f2 f1 f3 f2 f3 C57 1 0.422183 0.789419 0.087792 11.00000 0.04920 0.04920 = 0.06335 0.00005 -0.00024 0.00429 PART 1 61 F1 5 0.359607 0.760158 0.074174 61.00000 0.07422 0.03989 = 0.12232 -0.02079 -0.01454 0.00745 F2 5 0.502723 0.784986 0.027351 61.00000 0.06919 0.07367 = 0.09821 0.01738 0.02943 0.02547 F3 5 0.466590 0.785309 0.180716 61.00000 0.07662 0.06097 = 0.07026 0.00965 -0.00825 0.02114 PART 2 -61 F1A 5 0.348759 0.764241 0.110440 -61.00000 0.06663 0.03832 = 0.06211 0.00494 0.00653 0.00439 F2A 5 0.454925 0.778370 -0.001346 -61.00000 0.09030 0.07500 = 0.09833 -0.00648 0.04310 0.03909 F3A 5 0.502449 0.787004 0.152139 -61.00000 0.06156 0.07472 = 0.12662 -0.02184 -0.02041 0.00566 PART 0 SIMU 0.02 0.04 0.9 C58 > F6A SAME C58 F4A F5A F6A SADI C58 F4 C58 F5 C58 F6 SADI F4 f5 f4 f6 f5 f6 C58 1 0.428070 0.926419 0.124837 11.00000 0.06740 0.04854 = 0.06912 -0.00558 -0.00074 -0.00895 PART 1 31 F4 5 0.442452 0.947769 0.049268 31.00000 0.17792 0.07464 = 0.09502 0.01473 -0.00698 -0.07243 F5 5 0.372360 0.946055 0.189020 31.00000 0.10233 0.07558 = 0.12948 -0.05463 0.01530 -0.02156 F6 5 0.520621 0.921667 0.171891 31.00000 0.08112 0.07469 = 0.14776 -0.01714 -0.04728 -0.02000 PART 2 -31 F4A 5 0.384907 0.957688 0.095544 -31.00000 0.06617 0.05593 = 0.07360 0.00083 -0.01691 -0.00945 F5A 5 0.522241 0.926314 0.082592 -31.00000 0.05407 0.04562 = 0.06830 -0.03634 0.01232 -0.01436 F6A 5 0.450053 0.930602 0.220419 -31.00000 0.09470 0.08294 = 0.07702 -0.01042 -0.01235 -0.00594 PART 0 C61 1 0.025571 0.898047 0.037963 11.00000 0.04554 0.03781 = 0.05030 0.00067 0.00374 0.00544 C62 1 0.040986 0.903104 0.141236 11.00000 0.05335 0.04562 = 0.06260 -0.00849 0.00825 0.00717 AFIX 43 H62 2 0.088770 0.887650 0.176494 11.00000 -1.20000 AFIX 0 C64 1 -0.084986 0.953236 0.142824 11.00000 0.06733 0.05216 = 0.08518 -0.01464 0.01493 0.00374 AFIX 43 H64 2 -0.122484 0.971412 0.177215 11.00000 -1.20000 AFIX 0 C65 1 -0.100937 0.948867 0.042518 11.00000 0.05586 0.04428 = 0.08594 -0.00326 0.00562 0.00577 C66 1 -0.048562 0.921117 -0.008441 11.00000 0.05021 0.04504 = 0.06304 -0.00972 -0.00463 0.00093 AFIX 43 H66 2 -0.064029 0.917909 -0.076786 11.00000 -1.20000 AFIX 0 SIMU 0.02 0.04 0.9 C63 > F9A SAME C63 C67A F7A F8A F9A SADI C63 c67 SADI C67 F7 C67 F8 C67 F9 SADI F7 F8 F7 F9 F8 F9 C63 1 -0.013299 0.930717 0.193222 11.00000 0.06093 0.05015 = 0.06916 -0.01767 0.00789 0.00074 PART 1 21 C67 1 0.000333 0.934164 0.303615 21.00000 0.09421 0.08090 = 0.07863 -0.01507 0.01357 0.00760 F7 5 0.076629 0.957530 0.324075 21.00000 0.13954 0.17456 = 0.11248 -0.04236 -0.00604 -0.07183 F8 5 -0.084893 0.947891 0.344390 21.00000 0.12331 0.13017 = 0.07860 -0.03208 0.03151 0.02195 F9 5 0.024666 0.902892 0.348113 21.00000 0.19454 0.08871 = 0.06909 -0.00462 0.01081 0.03949 PART 2 -21 C67A 1 0.011794 0.933659 0.303719 -21.00000 0.08426 0.07529 = 0.07349 -0.01424 0.01232 0.01197 F7A 5 0.112075 0.928528 0.330212 -21.00000 0.10249 0.16080 = 0.07084 -0.04700 -0.00886 0.03856 F8A 5 -0.005553 0.966744 0.341498 -21.00000 0.14743 0.11507 = 0.10549 -0.05457 -0.01155 0.01702 F9A 5 -0.043925 0.911243 0.360803 -21.00000 0.13994 0.14803 = 0.09033 0.02416 -0.02110 -0.04079 PART 0 SIMU 0.02 0.04 0.9 C68 > F12A SAME C68 F10A f11A f12A SADI C68 F10 C68 F11 C68 f12 SADI F10 f11 f10 f12 f11 f12 C68 1 -0.178966 0.972761 -0.013213 11.00000 0.08058 0.07140 = 0.10251 -0.00146 0.00750 0.01465 PART 1 71 F10 5 -0.188704 1.005267 0.025581 71.00000 0.16176 0.07295 = 0.14033 -0.01844 -0.01268 0.05512 F11 5 -0.147172 0.979548 -0.106772 71.00000 0.13386 0.13657 = 0.13444 0.02716 -0.00466 0.07325 F12 5 -0.271060 0.958029 -0.024834 71.00000 0.10194 0.12449 = 0.19721 0.03572 -0.04782 -0.00747 PART 2 -71 F10A 5 -0.141784 1.005895 -0.026330 -71.00000 0.14095 0.05120 = 0.18691 0.05085 -0.02196 -0.00492 F11A 5 -0.219511 0.959798 -0.094998 -71.00000 0.10950 0.10619 = 0.10027 -0.02699 -0.04362 0.04029 F12A 5 -0.264211 0.977494 0.043846 -71.00000 0.07810 0.14838 = 0.16934 -0.00084 0.01871 0.06829 PART 0 C71 1 0.023470 0.827233 0.007616 11.00000 0.03970 0.03856 = 0.03675 -0.00082 0.00147 0.00421 C72 1 0.038540 0.806933 0.096017 11.00000 0.04537 0.04000 = 0.04583 -0.00408 0.00030 -0.00263 AFIX 43 H72 2 0.089157 0.815337 0.143577 11.00000 -1.20000 AFIX 0 C73 1 -0.017791 0.775069 0.116385 11.00000 0.04540 0.04134 = 0.04704 0.00476 -0.00079 0.00011 C74 1 -0.094340 0.762484 0.050469 11.00000 0.04127 0.03980 = 0.05161 0.00018 0.00170 -0.00646 AFIX 43 H74 2 -0.131683 0.740668 0.063805 11.00000 -1.20000 AFIX 0 C75 1 -0.116337 0.782197 -0.036167 11.00000 0.03741 0.04771 = 0.03868 -0.00418 0.00022 0.00197 C76 1 -0.057920 0.813843 -0.055460 11.00000 0.04247 0.03219 = 0.04197 0.00396 0.00157 0.00695 AFIX 43 H76 2 -0.074120 0.826979 -0.114316 11.00000 -1.20000 AFIX 0 SIMU 0.02 0.04 0.9 C77 > F15A SAME C77 F13A F14A f15A SADI C77 f13 C77 f14 C77 f15 SADI F13 f14 f13 f15 f14 f15 C77 1 0.008067 0.753845 0.209643 11.00000 0.06237 0.06684 = 0.05193 0.01636 -0.00286 -0.01180 PART 1 41 F13 5 0.050948 0.721185 0.193209 41.00000 0.15285 0.04123 = 0.10001 0.02355 -0.00999 0.02516 F14 5 0.074252 0.770542 0.273513 41.00000 0.10827 0.09760 = 0.07973 0.02808 -0.03609 -0.02719 F15 5 -0.078753 0.747843 0.262588 41.00000 0.07898 0.12947 = 0.06937 0.05034 0.00858 0.00478 PART 2 -41 F13A 5 -0.061236 0.727946 0.231182 -41.00000 0.10354 0.10006 = 0.10242 0.05050 -0.02273 -0.04294 F14A 5 0.098504 0.735444 0.197756 -41.00000 0.09925 0.11463 = 0.10574 0.03990 -0.00741 0.02758 F15A 5 0.027650 0.775210 0.287205 -41.00000 0.11390 0.06753 = 0.04422 0.00059 0.00034 0.00799 PART 0 SIMU 0.02 0.04 0.9 C78 > F18A SAME C78 F16A f17A f18A SADI C78 F16 C78 F17 C78 F18 SADI F16 f17 f16 f18 f17 f18 C78 1 -0.201204 0.769403 -0.106451 11.00000 0.05893 0.05384 = 0.05085 0.00272 -0.00466 -0.00250 PART 1 51 F16 5 -0.193227 0.733957 -0.130812 51.00000 0.09647 0.06018 = 0.12664 -0.03812 -0.04805 -0.00096 F17 5 -0.296447 0.771506 -0.066035 51.00000 0.04420 0.13702 = 0.09832 -0.03348 -0.00622 -0.00488 F18 5 -0.208271 0.788084 -0.189377 51.00000 0.13451 0.12322 = 0.05767 0.04465 -0.04147 -0.07021 PART 2 -51 F16A 5 -0.159001 0.754547 -0.185434 -51.00000 0.11563 0.11307 = 0.08977 -0.04506 -0.00956 -0.00849 F17A 5 -0.267257 0.746593 -0.069175 -51.00000 0.11890 0.11225 = 0.07110 0.03546 -0.01522 -0.06307 F18A 5 -0.257067 0.797952 -0.140426 -51.00000 0.06558 0.10535 = 0.09936 -0.00012 -0.05291 -0.00721 PART 0 C81 1 0.104179 0.870510 -0.135875 11.00000 0.04409 0.03029 = 0.05288 0.00018 0.00248 0.00285 C82 1 0.116238 0.840584 -0.200906 11.00000 0.04346 0.03377 = 0.05155 0.00111 -0.00013 -0.00036 AFIX 43 H82 2 0.109586 0.816524 -0.175679 11.00000 -1.20000 AFIX 0 C83 1 0.137516 0.845058 -0.300619 11.00000 0.04816 0.03885 = 0.04149 0.00084 0.00321 -0.00439 C84 1 0.148665 0.879395 -0.340728 11.00000 0.06357 0.05438 = 0.04925 0.00653 0.00696 0.00564 AFIX 43 H84 2 0.160928 0.882346 -0.408953 11.00000 -1.20000 AFIX 0 C86 1 0.121100 0.905386 -0.179125 11.00000 0.06957 0.03776 = 0.05531 -0.00280 0.00243 -0.00149 AFIX 43 H86 2 0.118386 0.926503 -0.138628 11.00000 -1.20000 AFIX 0 C87 1 0.148940 0.811290 -0.362533 11.00000 0.07046 0.05417 = 0.04808 -0.00155 0.00061 0.00452 F19 5 0.064415 0.789162 -0.361026 11.00000 0.09473 0.07047 = 0.09419 -0.02799 0.01049 -0.02458 F20 5 0.162964 0.818337 -0.458734 11.00000 0.13843 0.07252 = 0.05294 -0.01020 0.01823 0.00156 F21 5 0.230021 0.790483 -0.332409 11.00000 0.10556 0.07778 = 0.08595 -0.01612 -0.00570 0.05134 SIMU 0.02 0.04 0.9 C85 > F24A SAME C85 C88A F22A F23A F24A SADI C85 C88 SADI C88 F22 C88 f23 C88 F24 SADI F22 f23 f22 f24 f23 f24 C85 1 0.141578 0.909619 -0.279185 11.00000 0.07760 0.03096 = 0.05457 0.00561 0.01329 0.00599 PART 1 81 C88 1 0.165643 0.946789 -0.324471 81.00000 0.09944 0.07410 = 0.07849 0.00363 0.00746 0.00238 F22 5 0.240995 0.946709 -0.389811 81.00000 0.16072 0.05400 = 0.11319 0.01997 0.07008 -0.01919 F23 5 0.195359 0.971352 -0.256499 81.00000 0.17561 0.02914 = 0.10540 -0.00828 0.06136 -0.01941 F24 5 0.079735 0.959712 -0.370290 81.00000 0.14838 0.10494 = 0.20009 0.08949 0.00981 0.02879 PART 2 -81 C88A 1 0.140359 0.948681 -0.318268 -81.00000 0.09265 0.08111 = 0.08004 0.00552 -0.00264 0.00122 F22A 5 0.142120 0.949883 -0.415882 -81.00000 0.16821 0.06368 = 0.07623 0.03334 0.00674 -0.00689 F23A 5 0.059371 0.968902 -0.293273 -81.00000 0.16066 0.07258 = 0.12725 0.04129 0.01089 0.02537 F24A 5 0.226547 0.965718 -0.282849 -81.00000 0.12667 0.10064 = 0.13695 0.01899 0.04185 -0.01471 PART 0 HKLF 4 REM dan7953 in P2(1)/n REM R1 = 0.0927 for 5243 Fo > 4sig(Fo) and 0.1837 for all 10535 data REM 1058 parameters refined using 925 restraints END WGHT 0.0485 23.7208 REM Highest difference peak 0.683, deepest hole -0.738, 1-sigma level 0.070 Q1 1 0.4032 1.1202 0.5150 11.00000 0.05 0.68 Q2 1 0.5056 1.1292 0.6377 11.00000 0.05 0.42 Q3 1 0.3293 1.1501 0.5046 11.00000 0.05 0.42 Q4 1 0.5996 1.1769 0.5219 11.00000 0.05 0.39 Q5 1 0.5556 1.1076 0.4986 11.00000 0.05 0.36 Q6 1 0.5117 1.1121 0.5117 11.00000 0.05 0.34 Q7 1 0.4617 1.1481 0.5576 11.00000 0.05 0.32 Q8 1 0.4613 1.1402 0.3926 11.00000 0.05 0.31 Q9 1 0.6866 1.1135 0.2494 11.00000 0.05 0.30 Q10 1 0.5552 1.0885 0.4959 11.00000 0.05 0.30 ; _shelx_res_checksum 39904 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_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni Ni1 0.41629(8) 1.14349(3) 0.49169(7) 0.0516(3) Uani d . . D 1.0 . . C C41 0.5612(10) 1.1461(6) 0.4359(12) 0.064(5) Uani d U P D 0.632(18) A 1 H H41A 0.5867 1.1239 0.4024 0.077 Uiso calc U P R 0.632(18) A 1 H H41B 0.5798 1.1691 0.4021 0.077 Uiso calc U P R 0.632(18) A 1 C C42 0.5687(9) 1.1463(5) 0.5374(12) 0.057(4) Uani d U P D 0.632(18) A 1 C C43 0.5129(11) 1.1730(5) 0.5838(12) 0.068(4) Uani d U P D 0.632(18) A 1 H H43A 0.5271 1.1986 0.5644 0.081 Uiso calc U P R 0.632(18) A 1 H H43B 0.5032 1.1698 0.6554 0.081 Uiso calc U P R 0.632(18) A 1 C C44 0.6104(19) 1.1134(6) 0.5952(19) 0.115(8) Uani d U P D 0.632(18) A 1 H H44A 0.6481 1.0972 0.551 0.172 Uiso calc U P R 0.632(18) A 1 H H44B 0.6583 1.1218 0.6484 0.172 Uiso calc U P R 0.632(18) A 1 H H44C 0.5515 1.1002 0.6233 0.172 Uiso calc U P R 0.632(18) A 1 C C41A 0.5635(15) 1.1375(11) 0.4414(19) 0.066(8) Uani d U P D 0.368(18) A 2 H H41C 0.5772 1.1151 0.403 0.08 Uiso calc U P R 0.368(18) A 2 H H41D 0.5969 1.1596 0.4145 0.08 Uiso calc U P R 0.368(18) A 2 C C42A 0.5659(12) 1.1339(7) 0.5418(18) 0.046(6) Uani d U P D 0.368(18) A 2 C C43A 0.518(2) 1.1592(8) 0.5998(19) 0.074(8) Uani d U P D 0.368(18) A 2 H H43C 0.5451 1.1845 0.5962 0.089 Uiso calc U P R 0.368(18) A 2 H H43D 0.5023 1.1513 0.6675 0.089 Uiso calc U P R 0.368(18) A 2 C C44A 0.596(3) 1.0980(9) 0.589(3) 0.094(11) Uani d U P D 0.368(18) A 2 H H44D 0.6293 1.0823 0.5408 0.142 Uiso calc U P R 0.368(18) A 2 H H44E 0.6456 1.1024 0.6448 0.142 Uiso calc U P R 0.368(18) A 2 H H44F 0.5331 1.086 0.6134 0.142 Uiso calc U P R 0.368(18) A 2 N N1 0.3417(4) 1.12118(15) 0.3783(4) 0.0412(13) Uani d . . . 1.0 . . N N2 0.2855(5) 1.15526(15) 0.5544(4) 0.0448(14) Uani d . . . 1.0 . . B B1 0.0897(6) 0.8647(2) -0.0146(6) 0.0411(19) Uani d . . . 1.0 . . C C1 0.2498(6) 1.13156(19) 0.3481(5) 0.0450(17) Uani d U . . 1.0 . . C C2 0.2051(6) 1.1666(2) 0.3932(5) 0.057(2) Uani d U . . 1.0 . . H H2A 0.2486 1.1877 0.3737 0.068 Uiso calc U . R 1.0 . . H H2B 0.133 1.1706 0.3663 0.068 Uiso calc U . R 1.0 . . C C3 0.2025(6) 1.16507(19) 0.5063(5) 0.0482(18) Uani d U . . 1.0 . . C C4 0.1815(6) 1.1124(2) 0.2725(6) 0.063(2) Uani d U . . 1.0 . . H H4A 0.2158 1.0898 0.2522 0.095 Uiso calc U . R 1.0 . . H H4B 0.1705 1.1284 0.215 0.095 Uiso calc U . R 1.0 . . H H4C 0.1136 1.1067 0.3008 0.095 Uiso calc U . R 1.0 . . C C5 0.0995(6) 1.1762(2) 0.5488(6) 0.061(2) Uani d U . . 1.0 . . H H5A 0.1022 1.1722 0.6202 0.092 Uiso calc U . R 1.0 . . H H5B 0.0427 1.1615 0.5188 0.092 Uiso calc U . R 1.0 . . H H5C 0.0864 1.2021 0.535 0.092 Uiso calc U . R 1.0 . . C C11 0.3869(5) 1.08779(19) 0.3350(5) 0.0458(17) Uani d U . . 1.0 . . C C12 0.4525(6) 1.0926(2) 0.2539(5) 0.0504(18) Uani d U . . 1.0 . . C C13 0.4992(7) 1.0608(2) 0.2156(6) 0.070(2) Uani d U . . 1.0 . . H H13 0.5424 1.0629 0.1601 0.084 Uiso calc U . R 1.0 . . C C14 0.4837(8) 1.0267(3) 0.2567(7) 0.077(3) Uani d U . . 1.0 . . H H14 0.517 1.0058 0.2303 0.093 Uiso calc U . R 1.0 . . C C15 0.4187(7) 1.0233(2) 0.3372(7) 0.074(2) Uani d U . . 1.0 . . H H15 0.4078 0.9997 0.3645 0.089 Uiso calc U . R 1.0 . . C C16 0.3693(6) 1.0534(2) 0.3788(6) 0.057(2) Uani d U . . 1.0 . . C C17 0.4693(6) 1.1296(2) 0.2023(6) 0.058(2) Uani d U . . 1.0 . . H H17 0.4467 1.1493 0.248 0.07 Uiso calc U . R 1.0 . . C C18 0.5856(7) 1.1366(3) 0.1780(6) 0.080(3) Uani d U . . 1.0 . . H H18A 0.6296 1.1338 0.238 0.121 Uiso calc U . R 1.0 . . H H18B 0.593 1.1614 0.1521 0.121 Uiso calc U . R 1.0 . . H H18C 0.6077 1.1189 0.1284 0.121 Uiso calc U . R 1.0 . . C C19 0.4002(7) 1.1323(3) 0.1064(6) 0.087(3) Uani d U . . 1.0 . . H H19A 0.4187 1.1125 0.0614 0.13 Uiso calc U . R 1.0 . . H H19B 0.4124 1.1559 0.0746 0.13 Uiso calc U . R 1.0 . . H H19C 0.326 1.1302 0.1225 0.13 Uiso calc U . R 1.0 . . C C20 0.2947(7) 1.0491(2) 0.4651(6) 0.070(2) Uani d U . . 1.0 . . H H20 0.2656 1.0737 0.4808 0.084 Uiso calc U . R 1.0 . . C C21 0.3521(8) 1.0344(3) 0.5582(7) 0.104(4) Uani d U . . 1.0 . . H H21A 0.3738 1.009 0.5471 0.156 Uiso calc U . R 1.0 . . H H21B 0.3049 1.0353 0.6139 0.156 Uiso calc U . R 1.0 . . H H21C 0.4143 1.0494 0.5731 0.156 Uiso calc U . R 1.0 . . C C22 0.2022(9) 1.0237(3) 0.4367(8) 0.113(4) Uani d U . . 1.0 . . H H22A 0.1664 1.033 0.3768 0.17 Uiso calc U . R 1.0 . . H H22B 0.1526 1.0231 0.4905 0.17 Uiso calc U . R 1.0 . . H H22C 0.2286 0.9991 0.4246 0.17 Uiso calc U . R 1.0 . . C C31 0.2806(5) 1.15637(19) 0.6634(5) 0.0418(16) Uani d U . . 1.0 . . C C32 0.2909(6) 1.1898(2) 0.7124(5) 0.0490(18) Uani d U . . 1.0 . . C C33 0.2858(6) 1.1908(2) 0.8162(5) 0.056(2) Uani d U . . 1.0 . . H H33 0.2943 1.2134 0.8498 0.067 Uiso calc U . R 1.0 . . C C34 0.2685(6) 1.1594(2) 0.8692(6) 0.061(2) Uani d U . . 1.0 . . H H34 0.2627 1.1605 0.9387 0.073 Uiso calc U . R 1.0 . . C C35 0.2596(6) 1.1260(2) 0.8199(6) 0.064(2) Uani d U . . 1.0 . . H H35 0.2491 1.1043 0.8567 0.077 Uiso calc U . R 1.0 . . C C36 0.2659(6) 1.1240(2) 0.7159(6) 0.056(2) Uani d U . . 1.0 . . H H36 0.2604 1.1012 0.6827 0.067 Uiso calc U . R 1.0 . . C C37 0.3115(6) 1.2231(2) 0.6572(6) 0.060(2) Uani d U . . 1.0 . . N N37 0.3278(7) 1.2484(2) 0.6096(6) 0.090(3) Uani d . . . 1.0 . . C C51 0.2110(5) 0.86172(17) 0.0312(5) 0.0394(16) Uani d U . . 1.0 . . C C52 0.2664(5) 0.82815(19) 0.0391(5) 0.0433(17) Uani d U . . 1.0 . . H H52 0.2326 0.8064 0.0173 0.052 Uiso calc U . R 1.0 . . C C53 0.3689(5) 0.82606(19) 0.0779(5) 0.0432(17) Uani d U . . 1.0 . . C C54 0.4236(6) 0.8576(2) 0.1073(5) 0.0475(17) Uani d U . . 1.0 . . H H54 0.4933 0.8562 0.1337 0.057 Uiso calc U . R 1.0 . . C C55 0.3724(6) 0.89142(19) 0.0966(5) 0.0468(18) Uani d U . . 1.0 . . C C56 0.2701(6) 0.89318(19) 0.0600(5) 0.0449(17) Uani d U . . 1.0 . . H H56 0.2377 0.9165 0.0536 0.054 Uiso calc U . R 1.0 . . C C57 0.4222(5) 0.7894(2) 0.0878(5) 0.0540(19) Uani d U . D 1.0 . . F F1 0.3596(11) 0.7602(4) 0.0742(15) 0.079(4) Uani d U P D 0.70(4) B 1 F F2 0.5027(12) 0.7850(4) 0.0274(11) 0.080(4) Uani d U P D 0.70(4) B 1 F F3 0.4666(13) 0.7853(4) 0.1807(7) 0.069(4) Uani d U P D 0.70(4) B 1 F F1A 0.349(2) 0.7642(8) 0.110(3) 0.056(7) Uani d U P D 0.30(4) B 2 F F2A 0.455(4) 0.7784(8) -0.0013(16) 0.087(9) Uani d U P D 0.30(4) B 2 F F3A 0.502(2) 0.7870(10) 0.152(3) 0.088(9) Uani d U P D 0.30(4) B 2 C C58 0.4281(6) 0.9264(2) 0.1248(6) 0.062(2) Uani d U . D 1.0 . . F F4 0.4425(8) 0.9478(2) 0.0493(5) 0.116(4) Uani d U P D 0.895(13) C 1 F F5 0.3724(6) 0.94605(18) 0.1890(6) 0.102(3) Uani d U P D 0.895(13) C 1 F F6 0.5206(5) 0.92167(17) 0.1719(7) 0.102(3) Uani d U P D 0.895(13) C 1 F F4A 0.385(3) 0.9577(8) 0.096(4) 0.066(17) Uani d U P D 0.105(13) C 2 F F5A 0.522(2) 0.9263(12) 0.083(4) 0.056(15) Uani d U P D 0.105(13) C 2 F F6A 0.450(5) 0.9306(15) 0.2204(14) 0.09(2) Uani d U P D 0.105(13) C 2 C C61 0.0256(5) 0.89805(19) 0.0380(5) 0.0445(17) Uani d U . . 1.0 . . C C62 0.0410(6) 0.9031(2) 0.1412(6) 0.0537(19) Uani d U . . 1.0 . . H H62 0.0888 0.8877 0.1765 0.064 Uiso calc U . R 1.0 . . C C64 -0.0850(7) 0.9532(2) 0.1428(7) 0.068(2) Uani d U . . 1.0 . . H H64 -0.1225 0.9714 0.1772 0.082 Uiso calc U . R 1.0 . . C C65 -0.1009(6) 0.9489(2) 0.0425(7) 0.062(2) Uani d U . . 1.0 . . C C66 -0.0486(6) 0.92112(19) -0.0084(6) 0.0529(19) Uani d U . . 1.0 . . H H66 -0.064 0.9179 -0.0768 0.063 Uiso calc U . R 1.0 . . C C63 -0.0133(6) 0.9307(2) 0.1932(6) 0.060(2) Uani d U . D 1.0 . . C C67 0.0003(11) 0.9342(4) 0.3036(10) 0.084(6) Uani d U P D 0.60(2) D 1 F F7 0.0766(14) 0.9575(6) 0.3241(10) 0.142(7) Uani d U P D 0.60(2) D 1 F F8 -0.0849(11) 0.9479(4) 0.3444(8) 0.110(5) Uani d U P D 0.60(2) D 1 F F9 0.0247(17) 0.9029(3) 0.3481(9) 0.117(6) Uani d U P D 0.60(2) D 1 C C67A 0.0118(14) 0.9337(5) 0.3037(11) 0.077(7) Uani d U P D 0.40(2) D 2 F F7A 0.1121(12) 0.9285(8) 0.3302(12) 0.112(8) Uani d U P D 0.40(2) D 2 F F8A -0.006(2) 0.9667(5) 0.3415(14) 0.123(9) Uani d U P D 0.40(2) D 2 F F9A -0.044(2) 0.9112(8) 0.3608(14) 0.127(10) Uani d U P D 0.40(2) D 2 C C68 -0.1790(8) 0.9728(2) -0.0132(7) 0.085(3) Uani d U . D 1.0 . . F F10 -0.1887(18) 1.0053(4) 0.0256(13) 0.125(7) Uani d U P D 0.57(2) E 1 F F11 -0.1472(16) 0.9795(6) -0.1068(10) 0.135(7) Uani d U P D 0.57(2) E 1 F F12 -0.2711(11) 0.9580(5) -0.025(2) 0.142(8) Uani d U P D 0.57(2) E 1 F F10A -0.1418(18) 1.0059(5) -0.026(2) 0.127(9) Uani d U P D 0.43(2) E 2 F F11A -0.220(2) 0.9598(6) -0.0950(15) 0.106(8) Uani d U P D 0.43(2) E 2 F F12A -0.2642(15) 0.9775(8) 0.0438(16) 0.132(9) Uani d U P D 0.43(2) E 2 C C71 0.0235(5) 0.82723(18) 0.0076(5) 0.0383(16) Uani d U . . 1.0 . . C C72 0.0385(5) 0.80693(18) 0.0960(5) 0.0438(17) Uani d U . . 1.0 . . H H72 0.0892 0.8153 0.1436 0.053 Uiso calc U . R 1.0 . . C C73 -0.0178(5) 0.77507(19) 0.1164(5) 0.0446(17) Uani d U . . 1.0 . . C C74 -0.0943(5) 0.76248(19) 0.0505(5) 0.0442(17) Uani d U . . 1.0 . . H H74 -0.1317 0.7407 0.0638 0.053 Uiso calc U . R 1.0 . . C C75 -0.1163(5) 0.78220(19) -0.0362(5) 0.0413(16) Uani d U . . 1.0 . . C C76 -0.0579(5) 0.81384(17) -0.0555(5) 0.0389(16) Uani d U . . 1.0 . . H H76 -0.0741 0.827 -0.1143 0.047 Uiso calc U . R 1.0 . . C C77 0.0081(6) 0.7538(2) 0.2096(6) 0.060(2) Uani d U . D 1.0 . . F F13 0.051(2) 0.7212(3) 0.1932(11) 0.098(5) Uani d U P D 0.60(3) F 1 F F14 0.0743(17) 0.7705(5) 0.2735(13) 0.096(6) Uani d U P D 0.60(3) F 1 F F15 -0.0788(8) 0.7478(7) 0.2626(11) 0.092(5) Uani d U P D 0.60(3) F 1 F F13A -0.061(2) 0.7279(9) 0.231(2) 0.103(8) Uani d U P D 0.40(3) F 2 F F14A 0.0985(19) 0.7354(10) 0.1978(18) 0.107(8) Uani d U P D 0.40(3) F 2 F F15A 0.028(2) 0.7752(6) 0.2872(15) 0.075(6) Uani d U P D 0.40(3) F 2 C C78 -0.2012(6) 0.7694(2) -0.1065(5) 0.055(2) Uani d U . D 1.0 . . F F16 -0.1932(8) 0.7340(2) -0.1308(10) 0.095(5) Uani d U P D 0.71(2) G 1 F F17 -0.2964(5) 0.7715(4) -0.0660(7) 0.093(4) Uani d U P D 0.71(2) G 1 F F18 -0.2083(11) 0.7881(4) -0.1894(7) 0.106(5) Uani d U P D 0.71(2) G 1 F F16A -0.1590(17) 0.7545(10) -0.1854(17) 0.106(10) Uani d U P D 0.29(2) G 2 F F17A -0.267(2) 0.7466(9) -0.0692(17) 0.101(10) Uani d U P D 0.29(2) G 2 F F18A -0.257(2) 0.7980(5) -0.140(2) 0.091(9) Uani d U P D 0.29(2) G 2 C C81 0.1042(5) 0.87051(17) -0.1359(5) 0.0424(16) Uani d U . . 1.0 . . C C82 0.1162(5) 0.84058(18) -0.2009(5) 0.0430(16) Uani d U . . 1.0 . . H H82 0.1096 0.8165 -0.1757 0.052 Uiso calc U . R 1.0 . . C C83 0.1375(5) 0.84506(18) -0.3006(5) 0.0428(16) Uani d U . . 1.0 . . C C84 0.1487(6) 0.8794(2) -0.3407(6) 0.056(2) Uani d U . . 1.0 . . H H84 0.1609 0.8823 -0.409 0.067 Uiso calc U . R 1.0 . . C C86 0.1211(6) 0.90539(19) -0.1791(5) 0.0542(19) Uani d U . . 1.0 . . H H86 0.1184 0.9265 -0.1386 0.065 Uiso calc U . R 1.0 . . C C87 0.1489(7) 0.8113(2) -0.3625(6) 0.058(2) Uani d U . . 1.0 . . F F19 0.0644(4) 0.78916(14) -0.3610(4) 0.0863(15) Uani d U . . 1.0 . . F F20 0.1630(5) 0.81834(14) -0.4587(3) 0.0877(16) Uani d U . . 1.0 . . F F21 0.2300(4) 0.79048(14) -0.3324(4) 0.0899(16) Uani d U . . 1.0 . . C C85 0.1416(6) 0.90962(19) -0.2792(6) 0.0542(19) Uani d U . D 1.0 . . C C88 0.1656(12) 0.9468(4) -0.3245(10) 0.084(5) Uani d U P D 0.632(18) A 1 F F22 0.2410(12) 0.9467(2) -0.3898(8) 0.108(5) Uani d U P D 0.632(18) A 1 F F23 0.1954(13) 0.9714(3) -0.2565(9) 0.102(5) Uani d U P D 0.632(18) A 1 F F24 0.0797(11) 0.9597(4) -0.3703(15) 0.151(7) Uani d U P D 0.632(18) A 1 C C88A 0.140(2) 0.9487(5) -0.3183(14) 0.085(8) Uani d U P D 0.368(18) A 2 F F22A 0.142(3) 0.9499(5) -0.4159(11) 0.103(8) Uani d U P D 0.368(18) A 2 F F23A 0.0594(17) 0.9689(5) -0.2933(18) 0.120(8) Uani d U P D 0.368(18) A 2 F F24A 0.2265(19) 0.9657(8) -0.283(2) 0.121(10) Uani d U P D 0.368(18) A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni1 0.0499(5) 0.0583(6) 0.0464(5) -0.0018(5) -0.0034(4) -0.0082(5) C41 0.057(7) 0.067(9) 0.068(7) -0.018(6) 0.007(6) -0.007(6) C42 0.056(7) 0.062(8) 0.054(7) -0.002(6) -0.003(6) -0.010(7) C43 0.063(7) 0.071(8) 0.068(7) -0.014(6) -0.007(6) -0.007(7) C44 0.116(13) 0.108(15) 0.120(13) -0.011(12) 0.001(11) 0.012(13) C41A 0.059(10) 0.074(12) 0.066(10) -0.008(8) 0.007(8) -0.006(8) C42A 0.037(8) 0.055(10) 0.045(9) -0.002(7) 0.002(7) 0.008(8) C43A 0.070(10) 0.082(11) 0.070(10) 0.007(8) -0.002(8) 0.000(9) C44A 0.085(16) 0.081(17) 0.116(17) 0.010(14) -0.003(13) 0.030(15) N1 0.047(3) 0.040(3) 0.037(3) -0.001(3) -0.003(3) 0.000(3) N2 0.054(4) 0.033(3) 0.046(3) -0.005(3) -0.014(3) 0.007(3) B1 0.046(4) 0.034(4) 0.043(5) 0.001(4) 0.004(4) -0.002(4) C1 0.046(4) 0.047(4) 0.041(4) -0.004(3) -0.002(3) 0.002(3) C2 0.063(4) 0.057(4) 0.051(4) 0.006(4) -0.008(4) 0.003(4) C3 0.059(4) 0.036(4) 0.050(4) 0.001(3) 0.000(4) 0.001(3) C4 0.064(5) 0.065(5) 0.060(5) 0.002(4) -0.016(4) -0.001(4) C5 0.054(5) 0.070(5) 0.060(5) 0.015(4) 0.000(4) 0.008(4) C11 0.049(4) 0.040(4) 0.048(4) 0.001(3) -0.003(3) -0.002(3) C12 0.062(4) 0.044(4) 0.045(4) 0.002(4) -0.005(4) -0.009(3) C13 0.074(5) 0.067(5) 0.070(5) 0.001(4) 0.011(4) -0.010(4) C14 0.094(6) 0.056(5) 0.082(6) 0.005(5) 0.009(5) -0.015(5) C15 0.089(6) 0.045(4) 0.089(6) -0.004(4) -0.006(5) 0.000(4) C16 0.068(5) 0.045(4) 0.058(4) -0.004(4) 0.005(4) 0.001(4) C17 0.066(5) 0.056(4) 0.053(4) 0.000(4) 0.013(4) -0.002(4) C18 0.081(6) 0.095(7) 0.066(5) -0.016(5) 0.020(5) 0.005(5) C19 0.078(6) 0.106(7) 0.077(6) 0.011(6) 0.002(5) 0.036(6) C20 0.083(5) 0.048(4) 0.079(5) 0.002(4) 0.010(5) 0.009(4) C21 0.109(8) 0.107(8) 0.095(7) -0.001(7) 0.004(6) 0.034(6) C22 0.110(8) 0.116(8) 0.114(8) -0.029(7) 0.018(7) 0.023(7) C31 0.046(4) 0.043(4) 0.037(4) 0.001(3) -0.001(3) 0.002(3) C32 0.057(4) 0.046(4) 0.044(4) -0.001(3) 0.001(3) 0.000(3) C33 0.053(4) 0.062(5) 0.052(4) 0.004(4) -0.002(4) -0.004(4) C34 0.059(4) 0.072(5) 0.051(4) 0.000(4) 0.006(4) 0.002(4) C35 0.062(5) 0.074(5) 0.057(5) -0.005(4) 0.005(4) 0.027(4) C36 0.061(4) 0.053(4) 0.055(4) -0.006(4) 0.004(4) 0.005(4) C37 0.068(5) 0.046(4) 0.066(5) -0.007(4) 0.002(4) -0.005(4) N37 0.133(7) 0.048(4) 0.088(6) -0.017(5) -0.005(5) 0.003(4) C51 0.048(4) 0.029(3) 0.042(4) 0.000(3) 0.005(3) 0.001(3) C52 0.046(4) 0.038(4) 0.045(4) 0.000(3) 0.004(3) -0.003(3) C53 0.044(4) 0.042(4) 0.044(4) 0.004(3) 0.008(3) -0.001(3) C54 0.046(4) 0.051(4) 0.045(4) -0.006(4) 0.000(3) -0.004(3) C55 0.055(4) 0.035(4) 0.049(4) -0.006(3) -0.004(3) -0.002(3) C56 0.053(4) 0.036(4) 0.047(4) 0.004(3) 0.007(3) 0.002(3) C57 0.049(4) 0.049(4) 0.063(5) 0.004(4) 0.000(4) 0.000(4) F1 0.074(6) 0.040(5) 0.122(11) 0.007(4) -0.015(6) -0.021(6) F2 0.069(7) 0.074(6) 0.098(7) 0.025(6) 0.029(6) 0.017(5) F3 0.077(7) 0.061(5) 0.070(5) 0.021(5) -0.008(5) 0.010(4) F1A 0.067(11) 0.038(12) 0.062(13) 0.004(9) 0.007(9) 0.005(9) F2A 0.090(16) 0.075(12) 0.098(13) 0.039(12) 0.043(12) -0.006(10) F3A 0.062(13) 0.075(12) 0.127(17) 0.006(11) -0.020(12) -0.022(13) C58 0.067(5) 0.049(4) 0.069(5) -0.009(4) -0.001(4) -0.006(4) F4 0.178(9) 0.075(5) 0.095(5) -0.072(5) -0.007(5) 0.015(4) F5 0.102(5) 0.076(4) 0.129(6) -0.022(4) 0.015(5) -0.055(4) F6 0.081(5) 0.075(4) 0.148(8) -0.020(4) -0.047(5) -0.017(4) F4A 0.07(2) 0.06(2) 0.07(2) -0.009(16) -0.017(17) 0.001(17) F5A 0.05(2) 0.046(19) 0.07(2) -0.014(15) 0.012(16) -0.036(16) F6A 0.09(3) 0.08(2) 0.08(2) -0.006(18) -0.012(18) -0.010(17) C61 0.046(4) 0.038(4) 0.050(4) 0.005(3) 0.004(3) 0.001(3) C62 0.053(4) 0.046(4) 0.063(5) 0.007(4) 0.008(4) -0.008(4) C64 0.067(5) 0.052(4) 0.085(6) 0.004(4) 0.015(4) -0.015(4) C65 0.056(4) 0.044(4) 0.086(5) 0.006(4) 0.006(4) -0.003(4) C66 0.050(4) 0.045(4) 0.063(4) 0.001(3) -0.005(4) -0.010(4) C63 0.061(4) 0.050(4) 0.069(5) 0.001(4) 0.008(4) -0.018(4) C67 0.094(9) 0.081(9) 0.079(8) 0.008(8) 0.014(7) -0.015(7) F7 0.140(12) 0.175(15) 0.112(9) -0.072(12) -0.006(9) -0.042(10) F8 0.123(10) 0.130(11) 0.079(7) 0.022(9) 0.032(6) -0.032(7) F9 0.195(15) 0.089(8) 0.069(7) 0.039(9) 0.011(9) -0.005(6) C67A 0.084(10) 0.075(10) 0.073(10) 0.012(8) 0.012(8) -0.014(8) F7A 0.102(11) 0.161(16) 0.071(9) 0.039(12) -0.009(8) -0.047(11) F8A 0.147(17) 0.115(13) 0.105(12) 0.017(13) -0.012(12) -0.055(10) F9A 0.140(15) 0.148(18) 0.090(12) -0.041(13) -0.021(11) 0.024(12) C68 0.081(6) 0.071(6) 0.103(7) 0.015(5) 0.008(6) -0.001(6) F10 0.162(14) 0.073(9) 0.140(12) 0.055(9) -0.013(10) -0.018(8) F11 0.134(13) 0.137(13) 0.134(11) 0.073(10) -0.005(9) 0.027(10) F12 0.102(10) 0.124(12) 0.197(17) -0.007(9) -0.048(11) 0.036(12) F10A 0.141(14) 0.051(10) 0.187(18) -0.005(9) -0.022(13) 0.051(11) F11A 0.110(14) 0.106(12) 0.100(12) 0.040(11) -0.044(10) -0.027(10) F12A 0.078(11) 0.148(16) 0.169(15) 0.068(11) 0.019(10) -0.001(13) C71 0.040(4) 0.039(4) 0.037(3) 0.004(3) 0.001(3) -0.001(3) C72 0.045(4) 0.040(4) 0.046(4) -0.003(3) 0.000(3) -0.004(3) C73 0.045(4) 0.041(4) 0.047(4) 0.000(3) -0.001(3) 0.005(3) C74 0.041(4) 0.040(4) 0.052(4) -0.006(3) 0.002(3) 0.000(3) C75 0.037(3) 0.048(4) 0.039(4) 0.002(3) 0.000(3) -0.004(3) C76 0.042(4) 0.032(3) 0.042(4) 0.007(3) 0.002(3) 0.004(3) C77 0.062(5) 0.067(5) 0.052(5) -0.012(4) -0.003(4) 0.016(4) F13 0.153(12) 0.041(6) 0.100(7) 0.025(7) -0.010(9) 0.024(5) F14 0.108(11) 0.098(10) 0.080(9) -0.027(8) -0.036(8) 0.028(7) F15 0.079(7) 0.129(12) 0.069(7) 0.005(7) 0.009(5) 0.050(8) F13A 0.104(13) 0.100(14) 0.102(13) -0.043(11) -0.023(10) 0.050(11) F14A 0.099(12) 0.115(15) 0.106(11) 0.028(11) -0.007(10) 0.040(12) F15A 0.114(14) 0.068(9) 0.044(8) 0.008(10) 0.000(10) 0.001(7) C78 0.059(5) 0.054(5) 0.051(4) -0.003(4) -0.005(4) 0.003(4) F16 0.096(7) 0.060(5) 0.127(9) -0.001(5) -0.048(6) -0.038(6) F17 0.044(4) 0.137(10) 0.098(7) -0.005(5) -0.006(4) -0.033(7) F18 0.135(10) 0.123(9) 0.058(6) -0.070(7) -0.041(6) 0.045(6) F16A 0.116(15) 0.113(18) 0.090(15) -0.008(14) -0.010(11) -0.045(14) F17A 0.119(17) 0.112(17) 0.071(13) -0.063(14) -0.015(12) 0.035(13) F18A 0.066(13) 0.105(14) 0.099(17) -0.007(11) -0.053(12) 0.000(13) C81 0.044(4) 0.030(3) 0.053(4) 0.003(3) 0.002(3) 0.000(3) C82 0.043(4) 0.034(3) 0.052(4) 0.000(3) 0.000(3) 0.001(3) C83 0.048(4) 0.039(4) 0.041(4) -0.004(3) 0.003(3) 0.001(3) C84 0.064(4) 0.054(4) 0.049(4) 0.006(4) 0.007(4) 0.007(4) C86 0.070(5) 0.038(4) 0.055(4) -0.001(4) 0.002(4) -0.003(3) C87 0.070(5) 0.054(4) 0.048(4) 0.005(4) 0.001(4) -0.002(4) F19 0.095(4) 0.070(3) 0.094(4) -0.025(3) 0.010(3) -0.028(3) F20 0.138(5) 0.073(3) 0.053(3) 0.002(3) 0.018(3) -0.010(3) F21 0.106(4) 0.078(3) 0.086(3) 0.051(3) -0.006(3) -0.016(3) C85 0.078(5) 0.031(4) 0.055(4) 0.006(4) 0.013(4) 0.006(3) C88 0.099(9) 0.074(8) 0.078(8) 0.002(7) 0.007(7) 0.004(7) F22 0.161(12) 0.054(5) 0.113(8) -0.019(6) 0.070(8) 0.020(5) F23 0.176(12) 0.029(5) 0.105(8) -0.019(6) 0.061(8) -0.008(5) F24 0.148(11) 0.105(10) 0.200(16) 0.029(8) 0.010(11) 0.089(11) C88A 0.093(11) 0.081(11) 0.080(10) 0.001(9) -0.003(8) 0.006(8) F22A 0.168(19) 0.064(10) 0.076(10) -0.007(12) 0.007(11) 0.033(8) F23A 0.161(15) 0.073(10) 0.127(15) 0.025(10) 0.011(12) 0.041(11) F24A 0.127(14) 0.101(15) 0.137(17) -0.015(12) 0.042(13) 0.019(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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 Ni1 N1 . . 91.9(2) ? N2 Ni1 C43A . . 99.3(8) ? N1 Ni1 C43A . . 167.6(8) ? N2 Ni1 C41 . . 163.8(7) ? N1 Ni1 C41 . . 98.8(5) ? N2 Ni1 C42 . . 133.1(5) ? N1 Ni1 C42 . . 134.4(5) ? C41 Ni1 C42 . . 39.9(4) ? N2 Ni1 C41A . . 170.5(11) ? N1 Ni1 C41A . . 97.0(10) ? C43A Ni1 C41A . . 72.1(8) ? N2 Ni1 C42A . . 134.4(8) ? N1 Ni1 C42A . . 128.1(8) ? C43A Ni1 C42A . . 39.5(5) ? C41A Ni1 C42A . . 39.4(5) ? N2 Ni1 C43 . . 97.1(5) ? N1 Ni1 C43 . . 166.2(6) ? C41 Ni1 C43 . . 70.3(6) ? C42 Ni1 C43 . . 39.5(4) ? C42 C41 Ni1 . . 70.2(6) ? C42 C41 H41A . . 116.6 ? Ni1 C41 H41A . . 116.6 ? C42 C41 H41B . . 116.6 ? Ni1 C41 H41B . . 116.6 ? H41A C41 H41B . . 113.6 ? C43 C42 C41 . . 116.2(14) ? C43 C42 C44 . . 120.2(14) ? C41 C42 C44 . . 121.6(15) ? C43 C42 Ni1 . . 70.8(6) ? C41 C42 Ni1 . . 69.9(6) ? C44 C42 Ni1 . . 115.7(13) ? C42 C43 Ni1 . . 69.7(6) ? C42 C43 H43A . . 116.7 ? Ni1 C43 H43A . . 116.7 ? C42 C43 H43B . . 116.7 ? Ni1 C43 H43B . . 116.7 ? H43A C43 H43B . . 113.7 ? C42 C44 H44A . . 109.5 ? C42 C44 H44B . . 109.5 ? H44A C44 H44B . . 109.5 ? C42 C44 H44C . . 109.5 ? H44A C44 H44C . . 109.5 ? H44B C44 H44C . . 109.5 ? C42A C41A Ni1 . . 70.6(8) ? C42A C41A H41C . . 116.6 ? Ni1 C41A H41C . . 116.6 ? C42A C41A H41D . . 116.6 ? Ni1 C41A H41D . . 116.6 ? H41C C41A H41D . . 113.6 ? C43A C42A C41A . . 121.(2) ? C43A C42A C44A . . 117.(2) ? C41A C42A C44A . . 120.(2) ? C43A C42A Ni1 . . 69.5(8) ? C41A C42A Ni1 . . 70.0(8) ? C44A C42A Ni1 . . 121.1(18) ? C42A C43A Ni1 . . 71.0(8) ? C42A C43A H43C . . 116.5 ? Ni1 C43A H43C . . 116.5 ? C42A C43A H43D . . 116.5 ? Ni1 C43A H43D . . 116.5 ? H43C C43A H43D . . 113.5 ? C42A C44A H44D . . 109.5 ? C42A C44A H44E . . 109.5 ? H44D C44A H44E . . 109.5 ? C42A C44A H44F . . 109.5 ? H44D C44A H44F . . 109.5 ? H44E C44A H44F . . 109.5 ? C1 N1 C11 . . 118.6(6) ? C1 N1 Ni1 . . 122.8(5) ? C11 N1 Ni1 . . 118.0(4) ? C3 N2 C31 . . 116.3(6) ? C3 N2 Ni1 . . 123.1(5) ? C31 N2 Ni1 . . 120.3(4) ? C71 B1 C61 . . 106.0(5) ? C71 B1 C51 . . 110.9(5) ? C61 B1 C51 . . 110.9(6) ? C71 B1 C81 . . 111.0(5) ? C61 B1 C81 . . 113.7(6) ? C51 B1 C81 . . 104.5(5) ? N1 C1 C4 . . 125.8(7) ? N1 C1 C2 . . 117.6(6) ? C4 C1 C2 . . 116.6(6) ? C3 C2 C1 . . 112.7(6) ? C3 C2 H2A . . 109.1 ? C1 C2 H2A . . 109.1 ? C3 C2 H2B . . 109.1 ? C1 C2 H2B . . 109.1 ? H2A C2 H2B . . 107.8 ? N2 C3 C5 . . 126.7(7) ? N2 C3 C2 . . 118.6(7) ? C5 C3 C2 . . 114.7(6) ? C1 C4 H4A . . 109.5 ? C1 C4 H4B . . 109.5 ? H4A C4 H4B . . 109.5 ? C1 C4 H4C . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? C3 C5 H5A . . 109.5 ? C3 C5 H5B . . 109.5 ? H5A C5 H5B . . 109.5 ? C3 C5 H5C . . 109.5 ? H5A C5 H5C . . 109.5 ? H5B C5 H5C . . 109.5 ? C12 C11 C16 . . 122.9(7) ? C12 C11 N1 . . 116.9(6) ? C16 C11 N1 . . 120.0(6) ? C13 C12 C11 . . 116.7(7) ? C13 C12 C17 . . 119.4(7) ? C11 C12 C17 . . 123.9(7) ? C14 C13 C12 . . 121.9(8) ? C14 C13 H13 . . 119.0 ? C12 C13 H13 . . 119.0 ? C13 C14 C15 . . 119.4(9) ? C13 C14 H14 . . 120.3 ? C15 C14 H14 . . 120.3 ? C14 C15 C16 . . 122.0(8) ? C14 C15 H15 . . 119.0 ? C16 C15 H15 . . 119.0 ? C15 C16 C11 . . 117.0(7) ? C15 C16 C20 . . 121.6(7) ? C11 C16 C20 . . 121.4(7) ? C12 C17 C18 . . 112.9(7) ? C12 C17 C19 . . 110.8(7) ? C18 C17 C19 . . 109.4(7) ? C12 C17 H17 . . 107.9 ? C18 C17 H17 . . 107.9 ? C19 C17 H17 . . 107.9 ? C17 C18 H18A . . 109.5 ? C17 C18 H18B . . 109.5 ? H18A C18 H18B . . 109.5 ? C17 C18 H18C . . 109.5 ? H18A C18 H18C . . 109.5 ? H18B C18 H18C . . 109.5 ? C17 C19 H19A . . 109.5 ? C17 C19 H19B . . 109.5 ? H19A C19 H19B . . 109.5 ? C17 C19 H19C . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? C21 C20 C16 . . 111.9(8) ? C21 C20 C22 . . 109.7(8) ? C16 C20 C22 . . 110.8(8) ? C21 C20 H20 . . 108.1 ? C16 C20 H20 . . 108.1 ? C22 C20 H20 . . 108.1 ? C20 C21 H21A . . 109.5 ? C20 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? C20 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? C20 C22 H22A . . 109.5 ? C20 C22 H22B . . 109.5 ? H22A C22 H22B . . 109.5 ? C20 C22 H22C . . 109.5 ? H22A C22 H22C . . 109.5 ? H22B C22 H22C . . 109.5 ? C32 C31 C36 . . 120.8(6) ? C32 C31 N2 . . 119.6(6) ? C36 C31 N2 . . 119.7(6) ? C31 C32 C33 . . 119.4(7) ? C31 C32 C37 . . 120.2(6) ? C33 C32 C37 . . 120.3(7) ? C34 C33 C32 . . 120.9(8) ? C34 C33 H33 . . 119.6 ? C32 C33 H33 . . 119.6 ? C33 C34 C35 . . 119.5(7) ? C33 C34 H34 . . 120.2 ? C35 C34 H34 . . 120.2 ? C34 C35 C36 . . 121.0(7) ? C34 C35 H35 . . 119.5 ? C36 C35 H35 . . 119.5 ? C31 C36 C35 . . 118.4(7) ? C31 C36 H36 . . 120.8 ? C35 C36 H36 . . 120.8 ? N37 C37 C32 . . 176.7(9) ? C52 C51 C56 . . 114.9(6) ? C52 C51 B1 . . 122.9(6) ? C56 C51 B1 . . 122.1(6) ? C53 C52 C51 . . 122.3(6) ? C53 C52 H52 . . 118.9 ? C51 C52 H52 . . 118.9 ? C52 C53 C54 . . 120.9(6) ? C52 C53 C57 . . 119.7(6) ? C54 C53 C57 . . 119.4(6) ? C53 C54 C55 . . 118.2(6) ? C53 C54 H54 . . 120.9 ? C55 C54 H54 . . 120.9 ? C56 C55 C54 . . 120.5(6) ? C56 C55 C58 . . 118.9(7) ? C54 C55 C58 . . 120.6(6) ? C55 C56 C51 . . 123.1(6) ? C55 C56 H56 . . 118.5 ? C51 C56 H56 . . 118.5 ? F2 C57 F1 . . 106.3(8) ? F3A C57 F2A . . 108.4(16) ? F3A C57 F1A . . 109.2(19) ? F2A C57 F1A . . 103.5(16) ? F2 C57 F3 . . 104.3(7) ? F1 C57 F3 . . 105.4(8) ? F3A C57 C53 . . 117.0(17) ? F2 C57 C53 . . 113.8(7) ? F1 C57 C53 . . 115.7(9) ? F2A C57 C53 . . 109.7(14) ? F1A C57 C53 . . 108.3(17) ? F3 C57 C53 . . 110.5(8) ? F4A C58 F6A . . 105.(2) ? F4 C58 F6 . . 108.1(7) ? F4A C58 F5A . . 104.(2) ? F6A C58 F5A . . 105.(2) ? F4 C58 F5 . . 106.1(7) ? F6 C58 F5 . . 103.6(7) ? F4 C58 C55 . . 112.6(7) ? F4A C58 C55 . . 118.(2) ? F6A C58 C55 . . 115.(2) ? F6 C58 C55 . . 114.4(7) ? F5A C58 C55 . . 107.9(16) ? F5 C58 C55 . . 111.4(6) ? C66 C61 C62 . . 115.8(6) ? C66 C61 B1 . . 126.1(6) ? C62 C61 B1 . . 117.9(6) ? C61 C62 C63 . . 121.8(7) ? C61 C62 H62 . . 119.1 ? C63 C62 H62 . . 119.1 ? C65 C64 C63 . . 119.4(8) ? C65 C64 H64 . . 120.3 ? C63 C64 H64 . . 120.3 ? C64 C65 C66 . . 120.7(8) ? C64 C65 C68 . . 120.2(8) ? C66 C65 C68 . . 119.1(8) ? C61 C66 C65 . . 122.4(7) ? C61 C66 H66 . . 118.8 ? C65 C66 H66 . . 118.8 ? C64 C63 C62 . . 119.8(8) ? C64 C63 C67 . . 119.5(8) ? C62 C63 C67 . . 120.6(9) ? C64 C63 C67A . . 123.7(9) ? C62 C63 C67A . . 116.5(9) ? F7 C67 F9 . . 107.7(12) ? F7 C67 F8 . . 105.8(11) ? F9 C67 F8 . . 108.6(11) ? F7 C67 C63 . . 109.0(11) ? F9 C67 C63 . . 113.5(11) ? F8 C67 C63 . . 111.9(11) ? F7A C67A F8A . . 101.1(16) ? F7A C67A F9A . . 106.1(17) ? F8A C67A F9A . . 103.6(17) ? F7A C67A C63 . . 115.2(14) ? F8A C67A C63 . . 114.1(14) ? F9A C67A C63 . . 115.1(15) ? F12 C68 F10 . . 109.3(11) ? F11A C68 F10A . . 110.9(15) ? F11A C68 F12A . . 103.2(14) ? F10A C68 F12A . . 104.8(15) ? F12 C68 F11 . . 104.8(11) ? F10 C68 F11 . . 104.0(10) ? F12 C68 C65 . . 113.5(10) ? F11A C68 C65 . . 117.1(10) ? F10 C68 C65 . . 113.2(10) ? F10A C68 C65 . . 111.6(11) ? F12A C68 C65 . . 108.2(10) ? F11 C68 C65 . . 111.2(9) ? C76 C71 C72 . . 114.1(6) ? C76 C71 B1 . . 123.4(6) ? C72 C71 B1 . . 122.3(6) ? C73 C72 C71 . . 123.1(6) ? C73 C72 H72 . . 118.5 ? C71 C72 H72 . . 118.5 ? C74 C73 C72 . . 120.3(6) ? C74 C73 C77 . . 120.1(6) ? C72 C73 C77 . . 119.5(6) ? C73 C74 C75 . . 119.4(6) ? C73 C74 H74 . . 120.3 ? C75 C74 H74 . . 120.3 ? C74 C75 C76 . . 119.2(6) ? C74 C75 C78 . . 119.8(6) ? C76 C75 C78 . . 121.1(6) ? C75 C76 C71 . . 123.8(6) ? C75 C76 H76 . . 118.1 ? C71 C76 H76 . . 118.1 ? F15A C77 F13A . . 110.8(16) ? F13 C77 F14 . . 105.3(10) ? F15A C77 F14A . . 104.4(14) ? F13A C77 F14A . . 104.1(13) ? F13 C77 F15 . . 106.7(8) ? F14 C77 F15 . . 103.8(9) ? F15A C77 C73 . . 113.0(13) ? F13A C77 C73 . . 114.8(11) ? F13 C77 C73 . . 113.6(8) ? F14 C77 C73 . . 115.1(10) ? F14A C77 C73 . . 108.8(12) ? F15 C77 C73 . . 111.5(8) ? F17A C78 F16A . . 109.5(16) ? F17A C78 F18A . . 107.0(16) ? F16A C78 F18A . . 105.4(15) ? F18 C78 F16 . . 107.1(8) ? F18 C78 F17 . . 106.2(8) ? F16 C78 F17 . . 103.3(8) ? F17A C78 C75 . . 114.7(11) ? F18 C78 C75 . . 114.3(7) ? F16A C78 C75 . . 109.9(11) ? F18A C78 C75 . . 110.0(10) ? F16 C78 C75 . . 113.6(7) ? F17 C78 C75 . . 111.4(7) ? C82 C81 C86 . . 114.6(6) ? C82 C81 B1 . . 122.0(6) ? C86 C81 B1 . . 122.8(6) ? C83 C82 C81 . . 122.7(6) ? C83 C82 H82 . . 118.7 ? C81 C82 H82 . . 118.7 ? C84 C83 C82 . . 121.0(7) ? C84 C83 C87 . . 121.1(6) ? C82 C83 C87 . . 118.0(6) ? C83 C84 C85 . . 118.6(7) ? C83 C84 H84 . . 120.7 ? C85 C84 H84 . . 120.7 ? C85 C86 C81 . . 122.3(7) ? C85 C86 H86 . . 118.9 ? C81 C86 H86 . . 118.9 ? F21 C87 F19 . . 105.2(7) ? F21 C87 F20 . . 106.4(7) ? F19 C87 F20 . . 105.0(6) ? F21 C87 C83 . . 112.6(6) ? F19 C87 C83 . . 113.3(7) ? F20 C87 C83 . . 113.7(7) ? C84 C85 C86 . . 120.8(7) ? C84 C85 C88A . . 122.5(9) ? C86 C85 C88A . . 116.2(9) ? C84 C85 C88 . . 116.7(8) ? C86 C85 C88 . . 122.3(8) ? F22 C88 F24 . . 106.9(11) ? F22 C88 F23 . . 105.5(11) ? F24 C88 F23 . . 107.2(12) ? F22 C88 C85 . . 115.1(11) ? F24 C88 C85 . . 109.4(11) ? F23 C88 C85 . . 112.2(11) ? F23A C88A F22A . . 105.9(18) ? F23A C88A F24A . . 106.5(18) ? F22A C88A F24A . . 108.(2) ? F23A C88A C85 . . 115.8(16) ? F22A C88A C85 . . 112.2(15) ? F24A C88A C85 . . 108.2(19) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni1 N2 . 1.922(6) ? Ni1 N1 . 1.942(5) ? Ni1 C43A . 1.994(15) ? Ni1 C41 . 1.998(11) ? Ni1 C42 . 2.002(11) ? Ni1 C41A . 2.005(14) ? Ni1 C42A . 2.013(14) ? Ni1 C43 . 2.017(10) ? C41 C42 . 1.364(13) ? C41 H41A . 0.98 ? C41 H41B . 0.98 ? C42 C43 . 1.359(14) ? C42 C44 . 1.508(19) ? C43 H43A . 0.98 ? C43 H43B . 0.98 ? C44 H44A . 0.97 ? C44 H44B . 0.97 ? C44 H44C . 0.97 ? C41A C42A . 1.354(15) ? C41A H41C . 0.98 ? C41A H41D . 0.98 ? C42A C43A . 1.353(16) ? C42A C44A . 1.50(2) ? C43A H43C . 0.98 ? C43A H43D . 0.98 ? C44A H44D . 0.97 ? C44A H44E . 0.97 ? C44A H44F . 0.97 ? N1 C1 . 1.272(8) ? N1 C11 . 1.465(8) ? N2 C3 . 1.264(8) ? N2 C31 . 1.468(8) ? B1 C71 . 1.626(10) ? B1 C61 . 1.627(10) ? B1 C51 . 1.634(10) ? B1 C81 . 1.658(10) ? C1 C4 . 1.484(9) ? C1 C2 . 1.523(10) ? C2 C3 . 1.521(9) ? C2 H2A . 0.98 ? C2 H2B . 0.98 ? C3 C5 . 1.490(10) ? C4 H4A . 0.97 ? C4 H4B . 0.97 ? C4 H4C . 0.97 ? C5 H5A . 0.97 ? C5 H5B . 0.97 ? C5 H5C . 0.97 ? C11 C12 . 1.399(10) ? C11 C16 . 1.399(10) ? C12 C13 . 1.397(10) ? C12 C17 . 1.525(10) ? C13 C14 . 1.371(12) ? C13 H13 . 0.94 ? C14 C15 . 1.381(12) ? C14 H14 . 0.94 ? C15 C16 . 1.383(11) ? C15 H15 . 0.94 ? C16 C20 . 1.523(11) ? C17 C18 . 1.532(11) ? C17 C19 . 1.537(11) ? C17 H17 . 0.99 ? C18 H18A . 0.97 ? C18 H18B . 0.97 ? C18 H18C . 0.97 ? C19 H19A . 0.97 ? C19 H19B . 0.97 ? C19 H19C . 0.97 ? C20 C21 . 1.522(12) ? C20 C22 . 1.524(12) ? C20 H20 . 0.99 ? C21 H21A . 0.97 ? C21 H21B . 0.97 ? C21 H21C . 0.97 ? C22 H22A . 0.97 ? C22 H22B . 0.97 ? C22 H22C . 0.97 ? C31 C32 . 1.382(9) ? C31 C36 . 1.385(10) ? C32 C33 . 1.398(9) ? C32 C37 . 1.445(11) ? C33 C34 . 1.361(11) ? C33 H33 . 0.94 ? C34 C35 . 1.382(11) ? C34 H34 . 0.94 ? C35 C36 . 1.404(10) ? C35 H35 . 0.94 ? C36 H36 . 0.94 ? C37 N37 . 1.140(10) ? C51 C52 . 1.406(9) ? C51 C56 . 1.410(9) ? C52 C53 . 1.380(9) ? C52 H52 . 0.94 ? C53 C54 . 1.386(9) ? C53 C57 . 1.492(10) ? C54 C55 . 1.389(10) ? C54 H54 . 0.94 ? C55 C56 . 1.368(9) ? C55 C58 . 1.493(10) ? C56 H56 . 0.94 ? C57 F3A . 1.314(14) ? C57 F2 . 1.329(9) ? C57 F1 . 1.331(10) ? C57 F2A . 1.339(13) ? C57 F1A . 1.341(14) ? C57 F3 . 1.361(9) ? C58 F4 . 1.293(8) ? C58 F4A . 1.312(15) ? C58 F6A . 1.314(16) ? C58 F6 . 1.321(8) ? C58 F5A . 1.331(15) ? C58 F5 . 1.334(8) ? C61 C66 . 1.388(9) ? C61 C62 . 1.407(9) ? C62 C63 . 1.409(10) ? C62 H62 . 0.94 ? C64 C65 . 1.366(11) ? C64 C63 . 1.380(11) ? C64 H64 . 0.94 ? C65 C66 . 1.394(10) ? C65 C68 . 1.494(12) ? C66 H66 . 0.94 ? C63 C67 . 1.493(14) ? C63 C67A . 1.512(16) ? C67 F7 . 1.304(12) ? C67 F9 . 1.313(12) ? C67 F8 . 1.318(12) ? C67A F7A . 1.316(14) ? C67A F8A . 1.323(14) ? C67A F9A . 1.332(14) ? C68 F12 . 1.283(11) ? C68 F11A . 1.287(12) ? C68 F10 . 1.295(11) ? C68 F10A . 1.303(12) ? C68 F12A . 1.349(12) ? C68 F11 . 1.353(12) ? C71 C76 . 1.398(9) ? C71 C72 . 1.405(9) ? C72 C73 . 1.387(9) ? C72 H72 . 0.94 ? C73 C74 . 1.368(9) ? C73 C77 . 1.497(10) ? C74 C75 . 1.386(9) ? C74 H74 . 0.94 ? C75 C76 . 1.391(9) ? C75 C78 . 1.480(10) ? C76 H76 . 0.94 ? C77 F15A . 1.315(13) ? C77 F13A . 1.320(12) ? C77 F13 . 1.322(10) ? C77 F14 . 1.325(11) ? C77 F14A . 1.334(13) ? C77 F15 . 1.341(10) ? C78 F17A . 1.285(13) ? C78 F18 . 1.304(9) ? C78 F16A . 1.316(13) ? C78 F18A . 1.325(13) ? C78 F16 . 1.330(9) ? C78 F17 . 1.335(9) ? C81 C82 . 1.404(9) ? C81 C86 . 1.410(9) ? C82 C83 . 1.383(9) ? C82 H82 . 0.94 ? C83 C84 . 1.365(9) ? C83 C87 . 1.489(10) ? C84 C85 . 1.377(10) ? C84 H84 . 0.94 ? C86 C85 . 1.385(10) ? C86 H86 . 0.94 ? C87 F21 . 1.324(9) ? C87 F19 . 1.334(9) ? C87 F20 . 1.334(8) ? C85 C88A . 1.510(18) ? C85 C88 . 1.512(14) ? C88 F22 . 1.312(12) ? C88 F24 . 1.316(12) ? C88 F23 . 1.321(12) ? C88A F23A . 1.309(14) ? C88A F22A . 1.313(14) ? C88A F24A . 1.325(15) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Ni1 C41 C42 C43 . . . . -55.3(12) ? Ni1 C41 C42 C44 . . . . 108.5(15) ? C41 C42 C43 Ni1 . . . . 54.8(12) ? C44 C42 C43 Ni1 . . . . -109.2(15) ? Ni1 C41A C42A C43A . . . . -49.(2) ? Ni1 C41A C42A C44A . . . . 115.(2) ? C41A C42A C43A Ni1 . . . . 50.(2) ? C44A C42A C43A Ni1 . . . . -115.(2) ? C11 N1 C1 C4 . . . . 1.0(10) ? Ni1 N1 C1 C4 . . . . -170.3(6) ? C11 N1 C1 C2 . . . . -179.2(6) ? Ni1 N1 C1 C2 . . . . 9.6(9) ? N1 C1 C2 C3 . . . . -55.7(9) ? C4 C1 C2 C3 . . . . 124.2(7) ? C31 N2 C3 C5 . . . . -2.5(10) ? Ni1 N2 C3 C5 . . . . -177.2(6) ? C31 N2 C3 C2 . . . . 176.4(6) ? Ni1 N2 C3 C2 . . . . 1.8(9) ? C1 C2 C3 N2 . . . . 49.5(9) ? C1 C2 C3 C5 . . . . -131.4(7) ? C1 N1 C11 C12 . . . . 93.8(8) ? Ni1 N1 C11 C12 . . . . -94.6(6) ? C1 N1 C11 C16 . . . . -90.2(8) ? Ni1 N1 C11 C16 . . . . 81.4(7) ? C16 C11 C12 C13 . . . . 1.4(11) ? N1 C11 C12 C13 . . . . 177.3(6) ? C16 C11 C12 C17 . . . . 177.3(7) ? N1 C11 C12 C17 . . . . -6.8(10) ? C11 C12 C13 C14 . . . . -1.5(12) ? C17 C12 C13 C14 . . . . -177.6(8) ? C12 C13 C14 C15 . . . . 1.2(14) ? C13 C14 C15 C16 . . . . -0.7(14) ? C14 C15 C16 C11 . . . . 0.6(13) ? C14 C15 C16 C20 . . . . 177.8(8) ? C12 C11 C16 C15 . . . . -1.0(11) ? N1 C11 C16 C15 . . . . -176.8(7) ? C12 C11 C16 C20 . . . . -178.2(7) ? N1 C11 C16 C20 . . . . 6.1(11) ? C13 C12 C17 C18 . . . . -47.0(10) ? C11 C12 C17 C18 . . . . 137.3(7) ? C13 C12 C17 C19 . . . . 76.1(9) ? C11 C12 C17 C19 . . . . -99.6(8) ? C15 C16 C20 C21 . . . . 63.8(11) ? C11 C16 C20 C21 . . . . -119.1(9) ? C15 C16 C20 C22 . . . . -58.9(11) ? C11 C16 C20 C22 . . . . 118.2(9) ? C3 N2 C31 C32 . . . . -78.4(8) ? Ni1 N2 C31 C32 . . . . 96.4(7) ? C3 N2 C31 C36 . . . . 101.7(8) ? Ni1 N2 C31 C36 . . . . -83.4(7) ? C36 C31 C32 C33 . . . . -0.4(11) ? N2 C31 C32 C33 . . . . 179.7(6) ? C36 C31 C32 C37 . . . . 176.9(7) ? N2 C31 C32 C37 . . . . -3.0(10) ? C31 C32 C33 C34 . . . . -1.4(11) ? C37 C32 C33 C34 . . . . -178.7(7) ? C32 C33 C34 C35 . . . . 2.2(12) ? C33 C34 C35 C36 . . . . -1.3(12) ? C32 C31 C36 C35 . . . . 1.3(11) ? N2 C31 C36 C35 . . . . -178.8(6) ? C34 C35 C36 C31 . . . . -0.5(12) ? C71 B1 C51 C52 . . . . 31.1(9) ? C61 B1 C51 C52 . . . . 148.5(6) ? C81 B1 C51 C52 . . . . -88.6(7) ? C71 B1 C51 C56 . . . . -153.1(6) ? C61 B1 C51 C56 . . . . -35.6(8) ? C81 B1 C51 C56 . . . . 87.2(7) ? C56 C51 C52 C53 . . . . 3.8(9) ? B1 C51 C52 C53 . . . . 179.9(6) ? C51 C52 C53 C54 . . . . -2.7(10) ? C51 C52 C53 C57 . . . . 177.8(6) ? C52 C53 C54 C55 . . . . 0.0(10) ? C57 C53 C54 C55 . . . . 179.5(6) ? C53 C54 C55 C56 . . . . 1.3(10) ? C53 C54 C55 C58 . . . . -178.7(6) ? C54 C55 C56 C51 . . . . 0.0(11) ? C58 C55 C56 C51 . . . . 180.0(6) ? C52 C51 C56 C55 . . . . -2.5(10) ? B1 C51 C56 C55 . . . . -178.6(6) ? C52 C53 C57 F3A . . . . -159.(2) ? C54 C53 C57 F3A . . . . 22.(2) ? C52 C53 C57 F2 . . . . 112.2(12) ? C54 C53 C57 F2 . . . . -67.4(13) ? C52 C53 C57 F1 . . . . -11.3(14) ? C54 C53 C57 F1 . . . . 169.1(12) ? C52 C53 C57 F2A . . . . 77.(2) ? C54 C53 C57 F2A . . . . -102.(2) ? C52 C53 C57 F1A . . . . -34.8(18) ? C54 C53 C57 F1A . . . . 145.7(17) ? C52 C53 C57 F3 . . . . -130.9(10) ? C54 C53 C57 F3 . . . . 49.5(11) ? C56 C55 C58 F4 . . . . -64.9(10) ? C54 C55 C58 F4 . . . . 115.1(9) ? C56 C55 C58 F4A . . . . -13.(3) ? C54 C55 C58 F4A . . . . 167.(3) ? C56 C55 C58 F6A . . . . 113.(3) ? C54 C55 C58 F6A . . . . -67.(3) ? C56 C55 C58 F6 . . . . 171.2(8) ? C54 C55 C58 F6 . . . . -8.8(11) ? C56 C55 C58 F5A . . . . -131.(3) ? C54 C55 C58 F5A . . . . 49.(3) ? C56 C55 C58 F5 . . . . 54.2(10) ? C54 C55 C58 F5 . . . . -125.8(8) ? C71 B1 C61 C66 . . . . -95.9(8) ? C51 B1 C61 C66 . . . . 143.7(7) ? C81 B1 C61 C66 . . . . 26.3(10) ? C71 B1 C61 C62 . . . . 80.2(7) ? C51 B1 C61 C62 . . . . -40.2(8) ? C81 B1 C61 C62 . . . . -157.6(6) ? C66 C61 C62 C63 . . . . -1.9(10) ? B1 C61 C62 C63 . . . . -178.4(7) ? C63 C64 C65 C66 . . . . 2.3(12) ? C63 C64 C65 C68 . . . . 179.4(8) ? C62 C61 C66 C65 . . . . 3.1(10) ? B1 C61 C66 C65 . . . . 179.3(7) ? C64 C65 C66 C61 . . . . -3.4(12) ? C68 C65 C66 C61 . . . . 179.4(7) ? C65 C64 C63 C62 . . . . -1.2(12) ? C65 C64 C63 C67 . . . . -177.0(9) ? C65 C64 C63 C67A . . . . 178.9(11) ? C61 C62 C63 C64 . . . . 1.0(12) ? C61 C62 C63 C67 . . . . 176.8(9) ? C61 C62 C63 C67A . . . . -179.0(10) ? C64 C63 C67 F7 . . . . -91.9(15) ? C62 C63 C67 F7 . . . . 92.4(15) ? C64 C63 C67 F9 . . . . 148.1(14) ? C62 C63 C67 F9 . . . . -27.6(18) ? C64 C63 C67 F8 . . . . 24.8(16) ? C62 C63 C67 F8 . . . . -150.9(12) ? C64 C63 C67A F7A . . . . -141.5(18) ? C62 C63 C67A F7A . . . . 39.(2) ? C64 C63 C67A F8A . . . . -25.(2) ? C62 C63 C67A F8A . . . . 154.9(19) ? C64 C63 C67A F9A . . . . 95.(2) ? C62 C63 C67A F9A . . . . -85.(2) ? C64 C65 C68 F12 . . . . -95.3(17) ? C66 C65 C68 F12 . . . . 81.8(17) ? C64 C65 C68 F11A . . . . -155.3(18) ? C66 C65 C68 F11A . . . . 22.(2) ? C64 C65 C68 F10 . . . . 30.1(17) ? C66 C65 C68 F10 . . . . -152.7(14) ? C64 C65 C68 F10A . . . . 76.(2) ? C66 C65 C68 F10A . . . . -107.3(19) ? C64 C65 C68 F12A . . . . -39.3(18) ? C66 C65 C68 F12A . . . . 137.9(16) ? C64 C65 C68 F11 . . . . 146.8(14) ? C66 C65 C68 F11 . . . . -36.0(16) ? C61 B1 C71 C76 . . . . 90.3(7) ? C51 B1 C71 C76 . . . . -149.3(6) ? C81 B1 C71 C76 . . . . -33.7(8) ? C61 B1 C71 C72 . . . . -85.2(7) ? C51 B1 C71 C72 . . . . 35.3(8) ? C81 B1 C71 C72 . . . . 150.9(6) ? C76 C71 C72 C73 . . . . 3.8(9) ? B1 C71 C72 C73 . . . . 179.6(6) ? C71 C72 C73 C74 . . . . -1.9(11) ? C71 C72 C73 C77 . . . . 176.2(6) ? C72 C73 C74 C75 . . . . -1.0(10) ? C77 C73 C74 C75 . . . . -179.1(6) ? C73 C74 C75 C76 . . . . 1.8(10) ? C73 C74 C75 C78 . . . . -178.2(6) ? C74 C75 C76 C71 . . . . 0.4(10) ? C78 C75 C76 C71 . . . . -179.7(6) ? C72 C71 C76 C75 . . . . -3.0(9) ? B1 C71 C76 C75 . . . . -178.8(6) ? C74 C73 C77 F15A . . . . -141.7(16) ? C72 C73 C77 F15A . . . . 40.2(18) ? C74 C73 C77 F13A . . . . -13.(2) ? C72 C73 C77 F13A . . . . 169.(2) ? C74 C73 C77 F13 . . . . 66.0(15) ? C72 C73 C77 F13 . . . . -112.2(15) ? C74 C73 C77 F14 . . . . -172.5(14) ? C72 C73 C77 F14 . . . . 9.3(16) ? C74 C73 C77 F14A . . . . 103.(2) ? C72 C73 C77 F14A . . . . -75.(2) ? C74 C73 C77 F15 . . . . -54.6(15) ? C72 C73 C77 F15 . . . . 127.2(14) ? C74 C75 C78 F17A . . . . 18.(2) ? C76 C75 C78 F17A . . . . -162.(2) ? C74 C75 C78 F18 . . . . -174.0(11) ? C76 C75 C78 F18 . . . . 6.0(13) ? C74 C75 C78 F16A . . . . -106.(2) ? C76 C75 C78 F16A . . . . 74.(2) ? C74 C75 C78 F18A . . . . 138.7(19) ? C76 C75 C78 F18A . . . . -41.(2) ? C74 C75 C78 F16 . . . . -50.6(11) ? C76 C75 C78 F16 . . . . 129.5(10) ? C74 C75 C78 F17 . . . . 65.6(11) ? C76 C75 C78 F17 . . . . -114.3(10) ? C71 B1 C81 C82 . . . . -34.1(9) ? C61 B1 C81 C82 . . . . -153.6(6) ? C51 B1 C81 C82 . . . . 85.4(7) ? C71 B1 C81 C86 . . . . 155.6(6) ? C61 B1 C81 C86 . . . . 36.1(9) ? C51 B1 C81 C86 . . . . -84.9(8) ? C86 C81 C82 C83 . . . . -3.2(10) ? B1 C81 C82 C83 . . . . -174.3(6) ? C81 C82 C83 C84 . . . . 0.5(11) ? C81 C82 C83 C87 . . . . 179.9(7) ? C82 C83 C84 C85 . . . . 2.0(11) ? C87 C83 C84 C85 . . . . -177.4(7) ? C82 C81 C86 C85 . . . . 3.7(10) ? B1 C81 C86 C85 . . . . 174.7(7) ? C84 C83 C87 F21 . . . . 116.6(8) ? C82 C83 C87 F21 . . . . -62.8(9) ? C84 C83 C87 F19 . . . . -124.2(8) ? C82 C83 C87 F19 . . . . 56.4(9) ? C84 C83 C87 F20 . . . . -4.4(11) ? C82 C83 C87 F20 . . . . 176.2(6) ? C83 C84 C85 C86 . . . . -1.5(12) ? C83 C84 C85 C88A . . . . -172.9(13) ? C83 C84 C85 C88 . . . . 173.9(9) ? C81 C86 C85 C84 . . . . -1.5(12) ? C81 C86 C85 C88A . . . . 170.4(12) ? C81 C86 C85 C88 . . . . -176.6(9) ? C84 C85 C88 F22 . . . . -35.8(15) ? C86 C85 C88 F22 . . . . 139.5(12) ? C84 C85 C88 F24 . . . . 84.5(14) ? C86 C85 C88 F24 . . . . -100.2(14) ? C84 C85 C88 F23 . . . . -156.6(11) ? C86 C85 C88 F23 . . . . 18.7(16) ? C84 C85 C88A F23A . . . . 124.6(17) ? C86 C85 C88A F23A . . . . -47.(2) ? C84 C85 C88A F22A . . . . 3.(2) ? C86 C85 C88A F22A . . . . -169.0(17) ? C84 C85 C88A F24A . . . . -116.0(18) ? C86 C85 C88A F24A . . . . 72.(2) ?