#------------------------------------------------------------------------------ #$Date: 2019-11-10 07:58:01 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225926 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515824.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_4515824 loop_ _publ_author_name 'Beromi, Megan Mohadjer' 'Banerjee, Gourab' 'Brudvig, Gary W.' 'Hazari, Nilay' 'Mercado, Brandon Q.' _publ_section_title ; Nickel(I) Aryl Species: Synthesis, Properties, and Catalytic Activity. ; _journal_issue 3 _journal_name_full 'ACS catalysis' _journal_page_first 2526 _journal_page_last 2533 _journal_paper_doi 10.1021/acscatal.8b00546 _journal_volume 8 _journal_year 2018 _chemical_formula_moiety 'C49 H51 Br Fe Ni P2, 2(C7 H8)' _chemical_formula_sum 'C63 H67 Br Fe Ni P2' _chemical_formula_weight 1080.57 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary SHELXT _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 77.340(4) _cell_angle_beta 81.336(4) _cell_angle_gamma 88.445(4) _cell_formula_units_Z 2 _cell_length_a 10.4283(5) _cell_length_b 13.6108(6) _cell_length_c 19.5796(10) _cell_measurement_reflns_used 9941 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 25.0150 _cell_measurement_theta_min 2.1660 _cell_volume 2680.5(2) _computing_cell_refinement 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_molecular_graphics ; Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., OLEX2: A complete structure solution, refinement and analysis program (2009). J. Appl. Cryst., 42, 339-341. ; _computing_publication_material 'CIFTAB-2013/2 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 93(2) _diffrn_detector_area_resol_mean 6.8 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Rigaku Mercury275R CCD' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0907 _diffrn_reflns_av_unetI/netI 0.0778 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 37772 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.042 _diffrn_reflns_theta_max 25.042 _diffrn_reflns_theta_min 1.975 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.466 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.90943 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.339 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1128 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.050 _refine_diff_density_max 4.662 _refine_diff_density_min -0.616 _refine_diff_density_rms 0.161 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 621 _refine_ls_number_reflns 9484 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.1116 _refine_ls_R_factor_gt 0.0828 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1430P)^2^+7.4683P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2071 _refine_ls_wR_factor_ref 0.2321 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6859 _reflns_number_total 9484 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs8b00546_si_002.cif _cod_data_source_block '_(dppf)NiII(2,4,6-iPr3C6H2)Br' _cod_database_code 4515824 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.758 _shelx_estimated_absorpt_t_max 0.930 _shelx_res_file ; mini-17038.res created by SHELXL-2014/7 TITL mini-17038 CELL 0.71073 10.4283 13.6108 19.5796 77.34 81.336 88.445 ZERR 2 0.0005 0.0006 0.001 0.004 0.004 0.004 LATT 1 SFAC C H Br Fe Ni P UNIT 126 134 2 2 2 4 L.S. 10 SIZE 0.2 0.2 0.05 TEMP -180 BOND $H CONF MORE -1 ACTA OMIT 0 1 1 OMIT 0 -1 1 OMIT 1 0 1 WGHT 0.143000 7.468300 FVAR 0.34117 BR1 3 0.426571 0.743814 0.337500 11.00000 0.01079 0.02265 = 0.02858 0.00226 0.00000 -0.00049 NI1 5 0.626984 0.819510 0.283225 11.00000 0.00923 0.01655 = 0.02003 -0.00074 -0.00056 0.00057 FE1 4 1.012974 0.768955 0.333090 11.00000 0.01184 0.01822 = 0.02704 -0.00400 -0.00337 0.00072 P1 6 0.718811 0.672251 0.336166 11.00000 0.01153 0.01681 = 0.02202 -0.00208 -0.00202 0.00026 P2 6 0.801806 0.902919 0.230281 11.00000 0.01093 0.01578 = 0.01987 -0.00147 0.00000 0.00038 C1 1 0.525992 0.934421 0.241739 11.00000 0.00929 0.02304 = 0.02362 -0.00597 0.00175 -0.00059 C2 1 0.474334 0.933141 0.179983 11.00000 0.01499 0.01852 = 0.01926 -0.00182 0.00251 0.00020 C3 1 0.397399 1.013844 0.152396 11.00000 0.01502 0.02044 = 0.01734 -0.00088 -0.00095 0.00121 AFIX 43 H3 2 0.363493 1.012984 0.110134 11.00000 -1.20000 AFIX 0 C4 1 0.368967 1.094263 0.184014 11.00000 0.00829 0.02053 = 0.03341 0.00095 0.00049 0.00035 C5 1 0.419074 1.092016 0.247329 11.00000 0.01878 0.02709 = 0.02040 -0.00612 -0.00245 0.00804 AFIX 43 H5 2 0.398960 1.145252 0.271387 11.00000 -1.20000 AFIX 0 C6 1 0.497489 1.013439 0.275458 11.00000 0.01047 0.02574 = 0.02384 -0.00781 -0.00062 -0.00029 C7 1 0.495508 0.844465 0.144170 11.00000 0.02087 0.02713 = 0.01820 -0.00322 -0.00266 -0.00071 AFIX 13 H7 2 0.552829 0.795801 0.171400 11.00000 -1.20000 AFIX 0 C8 1 0.366017 0.789550 0.148332 11.00000 0.03481 0.02396 = 0.03556 -0.01155 0.00259 -0.00677 AFIX 137 H8A 2 0.320153 0.777403 0.196951 11.00000 -1.50000 H8B 2 0.383417 0.725087 0.134290 11.00000 -1.50000 H8C 2 0.312286 0.831303 0.116397 11.00000 -1.50000 AFIX 0 C9 1 0.562420 0.870998 0.066668 11.00000 0.03427 0.02363 = 0.02677 -0.00694 -0.00060 0.00773 AFIX 137 H9A 2 0.510560 0.920928 0.038697 11.00000 -1.50000 H9B 2 0.570312 0.810101 0.047386 11.00000 -1.50000 H9C 2 0.648943 0.898840 0.064630 11.00000 -1.50000 AFIX 0 C10 1 0.292258 1.185008 0.153700 11.00000 0.01832 0.02886 = 0.03525 -0.00253 -0.00605 0.00955 AFIX 13 H10 2 0.239035 1.207775 0.194244 11.00000 -1.20000 AFIX 0 C11 1 0.200358 1.164971 0.104985 11.00000 0.01732 0.03444 = 0.03744 0.00255 -0.00345 0.00309 AFIX 137 H11A 2 0.250634 1.151446 0.061571 11.00000 -1.50000 H11B 2 0.145589 1.224051 0.093043 11.00000 -1.50000 H11C 2 0.145545 1.106484 0.128905 11.00000 -1.50000 AFIX 0 C12 1 0.386759 1.271647 0.114229 11.00000 0.03443 0.02560 = 0.07686 0.01140 -0.02810 -0.00488 AFIX 137 H12A 2 0.432918 1.293987 0.148224 11.00000 -1.50000 H12B 2 0.337754 1.328046 0.090487 11.00000 -1.50000 H12C 2 0.449472 1.247792 0.078970 11.00000 -1.50000 AFIX 0 C13 1 0.541003 1.013646 0.346581 11.00000 0.02164 0.02585 = 0.02213 -0.00554 -0.00298 0.00493 AFIX 13 H13 2 0.611268 0.962428 0.352900 11.00000 -1.20000 AFIX 0 C14 1 0.431002 0.979838 0.407778 11.00000 0.02948 0.05264 = 0.03035 -0.01240 -0.00334 -0.00915 AFIX 137 H14A 2 0.361346 1.029699 0.404644 11.00000 -1.50000 H14B 2 0.463899 0.973620 0.452846 11.00000 -1.50000 H14C 2 0.397232 0.914518 0.405081 11.00000 -1.50000 AFIX 0 C15 1 0.598005 1.113923 0.351399 11.00000 0.02356 0.03718 = 0.03481 -0.01507 -0.00136 -0.00383 AFIX 137 H15A 2 0.673849 1.131497 0.314811 11.00000 -1.50000 H15B 2 0.624108 1.107724 0.398186 11.00000 -1.50000 H15C 2 0.532559 1.166756 0.344283 11.00000 -1.50000 AFIX 0 C16 1 0.891568 0.652813 0.340477 11.00000 0.01166 0.01789 = 0.02812 -0.00615 -0.00199 0.00329 C17 1 0.994532 0.654622 0.283312 11.00000 0.01822 0.01659 = 0.02582 -0.00724 -0.00045 0.00405 AFIX 43 H17 2 0.984650 0.661136 0.235078 11.00000 -1.20000 AFIX 0 C18 1 1.113949 0.645111 0.310282 11.00000 0.01204 0.01704 = 0.04094 -0.00081 -0.00245 0.00020 AFIX 43 H18 2 1.197517 0.645601 0.283054 11.00000 -1.20000 AFIX 0 C19 1 1.088134 0.634825 0.384070 11.00000 0.02000 0.01236 = 0.03351 0.00132 -0.01013 0.00450 AFIX 43 H19 2 1.150852 0.626431 0.415373 11.00000 -1.20000 AFIX 0 C20 1 0.951222 0.639223 0.403574 11.00000 0.01800 0.01585 = 0.02774 0.00425 -0.00230 -0.00179 AFIX 43 H20 2 0.906802 0.634064 0.450302 11.00000 -1.20000 AFIX 0 C21 1 0.930306 0.894672 0.283535 11.00000 0.01627 0.01016 = 0.02577 -0.00002 -0.00676 0.00046 C22 1 1.068310 0.898711 0.260877 11.00000 0.01549 0.01266 = 0.03391 0.00113 -0.00597 0.00137 AFIX 43 H22 2 1.110283 0.903354 0.213712 11.00000 -1.20000 AFIX 0 C23 1 1.130452 0.894621 0.320348 11.00000 0.01476 0.01783 = 0.04814 -0.00367 -0.00752 -0.00254 AFIX 43 H23 2 1.221500 0.896723 0.320123 11.00000 -1.20000 AFIX 0 C24 1 1.033584 0.886779 0.381090 11.00000 0.03258 0.01992 = 0.03907 -0.00827 -0.01431 0.00239 AFIX 43 H24 2 1.048850 0.882072 0.428322 11.00000 -1.20000 AFIX 0 C25 1 0.910702 0.887244 0.358620 11.00000 0.01826 0.01839 = 0.02592 -0.00421 -0.00399 0.00544 AFIX 43 H25 2 0.829139 0.883308 0.388216 11.00000 -1.20000 AFIX 0 C26 1 0.682861 0.563528 0.299214 11.00000 0.01609 0.02196 = 0.01667 -0.00278 0.00254 -0.00345 C27 1 0.753453 0.474389 0.314109 11.00000 0.01840 0.02132 = 0.02691 -0.00192 -0.00187 0.00228 AFIX 43 H27 2 0.819928 0.470004 0.342895 11.00000 -1.20000 AFIX 0 C28 1 0.726822 0.392764 0.287108 11.00000 0.01883 0.02550 = 0.03285 -0.00521 0.00481 0.00064 AFIX 43 H28 2 0.773758 0.332001 0.298307 11.00000 -1.20000 AFIX 0 C29 1 0.631664 0.399069 0.243616 11.00000 0.02954 0.02830 = 0.03361 -0.01090 -0.00106 0.00120 AFIX 43 H29 2 0.613330 0.342475 0.225565 11.00000 -1.20000 AFIX 0 C30 1 0.563735 0.487493 0.226609 11.00000 0.02261 0.03330 = 0.02553 -0.00775 -0.00199 -0.00263 AFIX 43 H30 2 0.500073 0.492478 0.196061 11.00000 -1.20000 AFIX 0 C31 1 0.589606 0.569649 0.254816 11.00000 0.01708 0.02195 = 0.02553 -0.00131 0.00054 0.00141 AFIX 43 H31 2 0.542716 0.630392 0.243420 11.00000 -1.20000 AFIX 0 C32 1 0.659887 0.640648 0.431711 11.00000 0.01120 0.02785 = 0.02367 -0.00462 -0.00191 -0.00018 C33 1 0.623271 0.719886 0.464609 11.00000 0.01855 0.02252 = 0.02823 -0.00252 -0.00522 0.00262 AFIX 43 H33 2 0.621836 0.786638 0.437135 11.00000 -1.20000 AFIX 0 C34 1 0.588660 0.701471 0.537876 11.00000 0.02463 0.04902 = 0.02990 -0.01747 -0.00013 0.00801 AFIX 43 H34 2 0.564387 0.755954 0.560150 11.00000 -1.20000 AFIX 0 C35 1 0.589348 0.604860 0.578304 11.00000 0.01595 0.05802 = 0.02499 -0.00192 -0.00095 -0.00353 AFIX 43 H35 2 0.565427 0.592822 0.628211 11.00000 -1.20000 AFIX 0 C36 1 0.625210 0.525050 0.545740 11.00000 0.01706 0.03887 = 0.02116 0.00355 -0.00442 -0.00369 AFIX 43 H36 2 0.625082 0.458376 0.573492 11.00000 -1.20000 AFIX 0 C37 1 0.661539 0.542576 0.472149 11.00000 0.01199 0.02361 = 0.02752 0.00415 -0.00439 -0.00194 AFIX 43 H37 2 0.687057 0.488169 0.450003 11.00000 -1.20000 AFIX 0 C38 1 0.802624 1.039899 0.195200 11.00000 0.01339 0.02008 = 0.02431 -0.00270 0.00499 0.00221 C39 1 0.873649 1.103053 0.221984 11.00000 0.01892 0.02302 = 0.02841 -0.00343 0.00351 0.00249 AFIX 43 H39 2 0.919474 1.075324 0.260119 11.00000 -1.20000 AFIX 0 C40 1 0.879452 1.207071 0.194068 11.00000 0.02210 0.02967 = 0.04587 -0.00901 0.00496 0.00251 AFIX 43 H40 2 0.928604 1.249462 0.213106 11.00000 -1.20000 AFIX 0 C41 1 0.812274 1.247744 0.138005 11.00000 0.02329 0.02134 = 0.04559 -0.00082 0.00895 0.00259 AFIX 43 H41 2 0.814641 1.318232 0.118850 11.00000 -1.20000 AFIX 0 C42 1 0.741731 1.184369 0.110302 11.00000 0.02130 0.02887 = 0.03132 0.00773 -0.00131 0.00691 AFIX 43 H42 2 0.696663 1.211545 0.071752 11.00000 -1.20000 AFIX 0 C43 1 0.737151 1.081201 0.139029 11.00000 0.01931 0.02882 = 0.02643 0.00215 0.00066 -0.00004 AFIX 43 H43 2 0.688558 1.038529 0.119918 11.00000 -1.20000 AFIX 0 C44 1 0.876329 0.857871 0.151746 11.00000 0.01774 0.01974 = 0.02089 -0.00493 -0.00188 -0.00003 C45 1 0.974824 0.912858 0.102678 11.00000 0.02141 0.02631 = 0.02198 -0.00235 0.00571 0.00114 AFIX 43 H45 2 0.999849 0.977354 0.107398 11.00000 -1.20000 AFIX 0 C46 1 1.035539 0.871986 0.046999 11.00000 0.02940 0.04479 = 0.03004 -0.01041 0.00744 -0.00489 AFIX 43 H46 2 1.103312 0.908703 0.014256 11.00000 -1.20000 AFIX 0 C47 1 0.999745 0.780431 0.038518 11.00000 0.02415 0.04235 = 0.02560 -0.01481 0.00444 0.00633 AFIX 43 H47 2 1.041482 0.754348 -0.000271 11.00000 -1.20000 AFIX 0 C48 1 0.901951 0.725063 0.086720 11.00000 0.03239 0.02900 = 0.03255 -0.01322 -0.00167 -0.00043 AFIX 43 H48 2 0.877658 0.660834 0.081145 11.00000 -1.20000 AFIX 0 C49 1 0.839781 0.763836 0.143081 11.00000 0.01932 0.02383 = 0.02276 -0.00626 0.00154 -0.00050 AFIX 43 H49 2 0.772450 0.726346 0.175683 11.00000 -1.20000 AFIX 0 C50 1 0.044415 0.460744 0.160168 11.00000 0.05491 0.04964 = 0.11604 -0.02829 0.01772 -0.00021 AFIX 137 H50A 2 0.073368 0.398806 0.189647 11.00000 -1.50000 H50B 2 -0.036932 0.447617 0.144282 11.00000 -1.50000 H50C 2 0.030484 0.513031 0.187825 11.00000 -1.50000 AFIX 0 C51 1 0.145229 0.495367 0.097471 11.00000 0.03972 0.02930 = 0.07726 -0.00869 -0.01142 0.00017 C52 1 0.252326 0.555329 0.100966 11.00000 0.05065 0.04258 = 0.06359 -0.02396 0.00539 -0.00537 AFIX 43 H52 2 0.257926 0.577057 0.143345 11.00000 -1.20000 AFIX 0 C53 1 0.346755 0.581950 0.044478 11.00000 0.05465 0.04072 = 0.07086 -0.02033 -0.00220 -0.01531 AFIX 43 H53 2 0.416385 0.623290 0.047968 11.00000 -1.20000 AFIX 0 C54 1 0.344880 0.550373 -0.018963 11.00000 0.04157 0.04862 = 0.05377 -0.01682 -0.00411 -0.00557 AFIX 43 H54 2 0.411446 0.569959 -0.058190 11.00000 -1.20000 AFIX 0 C55 1 0.242407 0.489543 -0.022401 11.00000 0.05657 0.05795 = 0.05417 -0.01392 -0.02570 0.00634 AFIX 43 H55 2 0.238786 0.464659 -0.063773 11.00000 -1.20000 AFIX 0 C56 1 0.144290 0.465341 0.036077 11.00000 0.04006 0.04104 = 0.06564 -0.00998 -0.01460 0.00089 AFIX 43 H56 2 0.073162 0.425635 0.032385 11.00000 -1.20000 AFIX 0 C57 1 -0.222583 0.239031 0.472072 11.00000 0.03189 0.04695 = 0.02908 -0.00832 -0.00632 -0.00698 AFIX 137 H57A 2 -0.258302 0.172438 0.474047 11.00000 -1.50000 H57B 2 -0.280047 0.291212 0.450729 11.00000 -1.50000 H57C 2 -0.215548 0.246169 0.520102 11.00000 -1.50000 AFIX 0 C58 1 -0.090158 0.250213 0.428013 11.00000 0.02855 0.03633 = 0.02970 -0.00588 -0.01172 0.00505 C59 1 -0.037073 0.172992 0.396016 11.00000 0.03103 0.04463 = 0.03777 -0.00979 -0.01051 0.00045 AFIX 43 H59 2 -0.085039 0.112466 0.402471 11.00000 -1.20000 AFIX 0 C60 1 0.084738 0.183350 0.354917 11.00000 0.03284 0.03694 = 0.06331 -0.02839 -0.01059 0.00979 AFIX 43 H60 2 0.120484 0.129767 0.334313 11.00000 -1.20000 AFIX 0 C61 1 0.154617 0.273724 0.344081 11.00000 0.02278 0.05202 = 0.05505 -0.02014 0.00077 0.00386 AFIX 43 H61 2 0.237199 0.282194 0.315344 11.00000 -1.20000 AFIX 0 C62 1 0.102818 0.349172 0.375190 11.00000 0.02701 0.03544 = 0.04388 -0.00778 -0.00844 -0.00411 AFIX 43 H62 2 0.149595 0.410445 0.367840 11.00000 -1.20000 AFIX 0 C63 1 -0.017946 0.337202 0.417602 11.00000 0.02678 0.03219 = 0.02694 -0.00993 -0.00959 0.00517 AFIX 43 H63 2 -0.051312 0.389913 0.439811 11.00000 -1.20000 AFIX 0 HKLF 4 REM mini-17038 REM R1 = 0.0828 for 6859 Fo > 4sig(Fo) and 0.1116 for all 9484 data REM 621 parameters refined using 0 restraints END WGHT 0.1431 7.4515 REM Highest difference peak 4.662, deepest hole -0.616, 1-sigma level 0.161 Q1 1 0.2320 0.3698 0.2520 11.00000 0.05 4.66 Q2 1 0.4336 0.4506 0.1957 11.00000 0.05 4.56 Q3 1 0.8200 0.3966 0.2447 11.00000 0.05 3.80 Q4 1 0.6064 0.5354 0.1442 11.00000 0.05 2.47 Q5 1 0.6248 1.1179 0.4196 11.00000 0.05 2.33 Q6 1 0.5209 0.2997 0.2517 11.00000 0.05 2.08 Q7 1 0.2133 0.1426 0.4128 11.00000 0.05 1.79 Q8 1 -0.1690 0.1954 0.3613 11.00000 0.05 1.53 Q9 1 -0.0789 0.0419 0.4183 11.00000 0.05 0.99 Q10 1 0.5347 0.8250 0.0397 11.00000 0.05 0.91 Q11 1 0.1987 0.6512 0.0660 11.00000 0.05 0.89 Q12 1 0.5355 0.7217 0.0618 11.00000 0.05 0.88 Q13 1 0.3025 0.6369 0.0006 11.00000 0.05 0.87 Q14 1 0.1655 0.7209 0.1077 11.00000 0.05 0.85 Q15 1 0.6874 0.8370 0.1199 11.00000 0.05 0.83 Q16 1 0.3933 0.7427 0.2783 11.00000 0.05 0.82 Q17 1 0.2136 0.7204 0.1686 11.00000 0.05 0.81 Q18 1 0.3269 0.5075 -0.0643 11.00000 0.05 0.80 Q19 1 1.1608 0.9041 0.0579 11.00000 0.05 0.77 Q20 1 0.3224 0.5625 0.1569 11.00000 0.05 0.77 ; _shelx_res_checksum 47337 _shelx_hkl_file ; 0 0 2 3519.44 42.12 0 0 2 4543.17 38.92 0 0 -3 2463.56 42.25 0 0 3 2439.92 35.67 0 0 -3 2530.22 46.88 0 0 3 2795.21 46.11 0 0 -4 1105.09 36.96 0 0 4 1212.14 23.97 0 0 4 1293.82 36.61 0 0 -4 1096.80 32.96 0 0 4 1139.11 28.29 0 0 5 884.71 22.82 0 0 5 811.78 26.87 0 0 -5 715.29 32.03 0 0 -5 829.62 36.58 0 0 5 846.60 33.69 0 0 -6 513.13 31.64 0 0 6 521.67 28.90 0 0 6 429.33 23.06 0 0 6 520.13 19.53 0 0 -7 15.06 9.04 0 0 7 -6.31 8.02 0 0 7 3.30 3.92 0 0 7 9.79 4.12 0 0 -7 4.16 6.15 0 0 8 62.78 9.63 0 0 -8 55.75 13.25 0 0 -8 55.28 13.16 0 0 8 62.99 14.94 0 0 8 83.74 9.68 0 0 9 510.79 28.12 0 0 -9 567.76 39.37 0 0 9 647.98 42.63 0 0 9 581.20 24.83 0 0 10 940.17 51.59 0 0 -10 881.32 48.74 0 0 10 754.15 36.85 0 0 -10 821.82 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25.46 0 8 6 133.92 23.05 0 8 7 272.23 33.48 0 8 7 282.02 32.30 0 -8 -7 303.09 35.48 0 8 7 249.71 30.74 0 8 8 42.24 16.51 0 8 8 48.38 14.42 0 -8 -8 59.51 19.00 0 8 8 39.14 12.65 0 8 9 334.20 36.94 0 8 9 365.51 38.77 0 -8 -9 386.16 42.16 0 8 9 342.38 37.69 0 8 10 760.06 55.63 0 8 10 766.91 56.59 0 -8 -10 834.36 62.15 0 -8 -11 52.36 17.35 0 8 11 77.85 20.45 0 8 11 45.78 14.15 0 -8 -11 55.62 22.21 0 8 12 275.29 34.79 0 -8 -12 322.91 40.23 0 -8 -12 410.26 46.83 0 8 12 314.31 39.42 0 -8 -13 85.59 24.87 0 -8 -13 69.68 22.67 0 8 13 94.29 21.72 0 8 13 59.78 17.80 0 -8 -14 -4.59 12.92 0 8 14 -9.70 11.36 0 8 14 -21.03 19.30 0 -8 -15 124.16 28.89 0 8 15 73.27 21.32 0 8 15 63.29 21.10 0 -8 -15 92.45 26.24 0 -8 -16 -10.70 20.90 0 8 16 5.61 12.67 0 -8 -16 -35.45 23.82 0 8 16 27.49 15.93 0 8 17 -10.47 14.91 0 -8 -17 -10.38 17.12 0 -8 -17 4.50 20.00 0 8 17 4.10 14.39 0 -8 -18 2.42 14.66 0 -8 -18 28.91 19.45 0 8 18 20.37 15.91 0 8 18 1.71 14.88 0 -8 -19 57.17 25.77 0 8 19 47.21 23.27 0 -8 -19 50.74 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317.28 36.91 0 9 8 274.60 33.27 0 9 8 275.13 33.24 0 9 8 278.19 34.14 0 9 9 129.78 23.24 0 9 9 159.60 27.33 0 9 9 200.82 30.13 0 -9 -9 171.10 28.87 0 9 10 -1.14 11.12 0 -9 -10 -5.24 14.85 0 9 10 4.40 11.67 0 -9 -11 765.07 64.40 0 9 11 669.32 55.67 0 9 11 698.32 58.39 0 9 12 26.60 13.62 0 -9 -12 52.49 20.87 0 9 12 53.50 18.69 0 -9 -12 29.11 19.26 0 9 13 81.43 22.94 0 9 13 97.25 24.48 0 -9 -13 82.48 21.49 0 9 14 198.78 36.07 0 -9 -14 186.95 36.96 0 -9 -14 206.74 38.87 0 9 14 214.61 35.61 0 9 15 18.95 14.77 0 -9 -15 10.42 17.69 0 9 15 10.31 15.67 0 -9 -15 58.67 31.51 0 -9 -16 69.04 24.72 0 9 16 77.94 25.77 0 -9 -16 136.34 34.58 0 9 16 81.23 24.74 0 -9 -17 49.88 23.39 0 9 17 24.79 14.68 0 -9 -17 2.36 16.50 0 9 17 10.21 13.71 0 -9 -18 21.33 18.86 0 9 18 -10.21 15.42 0 -9 -18 23.01 15.71 0 9 18 15.71 18.30 0 9 19 22.79 21.06 0 9 19 1.84 20.24 0 -9 -19 4.06 16.76 0 -9 -19 18.33 20.26 0 -9 -20 10.64 21.15 0 -9 -20 1.96 20.52 0 9 20 11.28 13.58 0 9 20 32.74 26.47 0 -9 -21 31.33 23.33 0 9 21 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22.94 13.81 0 10 -1 17.03 10.73 0 10 -1 21.63 11.40 0 -10 1 35.08 12.41 0 10 -1 24.19 9.74 0 10 0 40.22 17.58 0 10 0 24.28 10.43 0 10 0 7.60 12.53 0 10 0 45.29 15.75 0 -10 0 25.59 10.38 0 10 1 183.78 28.67 0 -10 -1 184.64 20.39 0 10 1 190.40 30.24 0 10 1 146.88 23.66 0 10 1 217.92 26.18 0 10 2 99.12 22.16 0 10 2 73.87 15.86 0 -10 -2 81.96 12.88 0 -10 -2 104.57 23.22 0 10 2 83.03 17.72 0 10 3 11.24 9.45 0 -10 -3 42.13 17.80 0 10 3 21.64 13.02 0 10 3 6.23 9.82 0 -10 -3 25.87 9.20 0 10 4 809.92 53.23 0 10 4 733.68 56.85 0 10 4 728.97 53.37 0 -10 -4 811.77 59.32 0 10 5 49.38 14.84 0 10 5 43.39 16.06 0 10 5 40.48 12.75 0 -10 -5 66.70 19.41 0 -10 -6 220.70 32.44 0 10 6 198.76 31.85 0 10 6 163.23 27.64 0 10 6 169.43 27.28 0 10 7 123.11 24.55 0 -10 -7 106.20 25.26 0 10 7 87.27 21.78 0 10 7 94.67 23.21 0 -10 -8 1.22 14.11 0 10 8 -14.08 11.30 0 10 8 4.11 11.11 0 10 8 7.23 11.00 0 10 9 -13.78 14.06 0 -10 -9 22.61 13.18 0 10 9 -7.85 10.43 0 10 9 -1.41 11.50 0 10 10 394.41 46.06 0 10 10 323.22 40.42 0 10 10 401.00 44.72 0 -10 -10 376.45 48.51 0 -10 -11 62.80 24.16 0 10 11 51.39 16.45 0 10 11 24.69 11.50 0 -10 -11 83.24 29.37 0 10 12 335.24 44.36 0 -10 -12 382.84 48.64 0 -10 -12 410.24 52.28 0 10 12 330.35 42.42 0 -10 -13 293.57 42.30 0 10 13 290.52 40.44 0 10 13 282.78 41.20 0 -10 -13 357.00 49.77 0 -10 -14 8.96 16.10 0 -10 -14 -5.62 20.74 0 10 14 -9.15 14.37 0 10 14 -13.27 17.44 0 10 15 543.26 58.50 0 10 15 512.93 53.76 0 -10 -15 624.93 67.17 0 -10 -15 595.78 62.55 0 -10 -16 86.58 30.92 0 10 16 35.76 19.20 0 -10 -16 24.47 15.27 0 10 16 28.07 21.76 0 -10 -17 50.36 21.43 0 10 17 57.17 22.90 0 10 17 60.48 24.55 0 -10 -17 35.49 24.62 0 10 18 24.46 16.60 0 -10 -18 72.02 27.94 0 10 18 34.67 16.10 0 -10 -18 76.43 27.98 0 -10 -19 3.52 17.73 0 -10 -19 19.98 19.02 0 10 19 -29.59 22.13 0 10 19 1.24 13.62 0 10 20 18.81 17.49 0 -10 -20 19.58 25.11 0 10 20 -4.91 15.66 0 -10 -20 20.58 23.14 0 11 -13 80.60 28.48 0 11 -13 69.13 25.47 0 -11 13 109.86 32.95 0 11 -12 49.72 26.87 0 -11 12 0.47 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0 11 1 479.04 43.40 0 11 2 4.94 9.05 0 11 2 2.94 11.29 0 11 2 -4.74 12.28 0 -11 -2 -4.63 7.48 0 -11 -2 7.83 13.68 0 -11 -3 26.27 6.66 0 11 3 36.94 16.71 0 11 3 55.36 19.78 0 -11 -3 54.68 20.05 0 11 3 48.73 14.88 0 11 4 2.28 10.16 0 -11 -4 55.88 21.71 0 11 4 60.79 18.34 0 11 4 17.04 8.60 0 11 5 84.29 23.82 0 11 5 67.89 21.58 0 -11 -5 72.92 21.74 0 11 5 67.15 20.79 0 -11 -6 83.31 20.42 0 11 6 55.66 18.06 0 11 6 80.01 21.91 0 11 6 69.38 20.24 0 11 7 38.62 14.95 0 11 7 11.25 10.17 0 -11 -7 50.90 21.34 0 11 7 10.62 11.33 0 -11 -8 487.23 51.84 0 11 8 370.81 43.61 0 11 8 457.72 47.56 0 11 8 481.50 49.41 0 11 9 137.79 29.48 0 -11 -9 133.46 29.03 0 11 9 93.64 24.59 0 11 9 79.71 22.48 0 11 10 20.88 17.25 0 -11 -10 12.63 17.43 0 11 10 7.63 12.35 0 11 10 5.14 13.00 0 -11 -11 590.28 60.08 0 11 11 510.83 53.67 0 11 11 507.20 53.72 0 11 12 179.98 33.28 0 11 12 196.99 33.07 0 -11 -12 269.91 44.30 0 -11 -12 217.98 38.38 0 -11 -13 34.19 21.06 0 11 13 25.12 16.56 0 11 13 18.81 14.71 0 -11 -13 22.99 19.93 0 11 14 236.38 40.93 0 -11 -14 367.68 53.78 0 11 14 225.01 37.68 0 -11 -14 310.98 47.31 0 11 15 106.41 28.67 0 -11 -15 193.26 42.38 0 11 15 97.35 28.33 0 -11 -15 113.16 31.50 0 -11 -16 122.17 33.35 0 11 16 107.61 30.74 0 -11 -16 163.11 40.60 0 11 16 116.72 29.13 0 11 17 203.38 38.68 0 11 17 237.15 41.31 0 -11 -17 325.04 51.05 0 -11 -17 268.25 47.56 0 11 18 16.79 19.79 0 -11 -18 10.52 17.26 0 11 18 15.86 17.32 0 -11 -18 8.10 25.11 0 -11 -19 7.77 24.63 0 11 19 9.30 17.61 0 11 19 8.83 16.96 0 -11 -19 17.84 26.61 0 -12 11 94.15 30.43 0 12 -11 143.82 35.82 0 12 -11 71.05 25.63 0 12 -10 -8.25 15.11 0 12 -10 3.68 17.46 0 -12 10 27.99 24.09 0 -12 9 202.35 35.08 0 12 -9 245.41 43.46 0 12 -9 246.84 39.29 0 12 -8 -8.32 14.73 0 -12 8 26.83 20.59 0 12 -8 15.27 16.45 0 -12 7 45.85 18.74 0 12 -7 15.55 18.17 0 12 -7 57.12 23.72 0 -12 6 185.47 32.35 0 12 -6 171.46 33.92 0 12 -6 212.75 38.20 0 12 -5 652.48 61.03 0 12 -5 761.90 69.32 0 -12 5 704.27 56.70 0 12 -4 143.02 30.46 0 12 -4 124.41 29.91 0 12 -4 73.38 15.94 0 -12 4 70.99 19.28 0 12 -3 448.29 53.20 0 -12 3 456.65 43.59 0 12 -3 360.70 36.49 0 12 -3 418.05 49.40 0 12 -2 17.24 9.44 0 12 -2 27.36 17.37 0 -12 2 38.86 18.09 0 12 -2 31.36 15.31 0 12 -1 202.08 29.95 0 12 -1 185.30 34.39 0 12 -1 284.44 43.91 0 -12 1 168.79 24.58 0 12 -1 160.47 22.95 0 12 0 482.12 53.44 0 12 0 396.03 41.43 0 -12 0 336.83 30.74 0 12 0 409.82 48.21 0 12 0 366.01 35.03 0 12 1 88.00 25.50 0 -12 -1 45.02 13.13 0 12 1 44.63 16.99 0 12 1 35.18 13.55 0 -12 -2 475.21 32.77 0 -12 -2 647.38 60.75 0 12 2 529.66 45.10 0 12 2 559.77 55.96 0 12 2 482.02 46.39 0 12 3 26.72 13.13 0 -12 -3 41.95 18.15 0 12 3 1.52 8.46 0 12 3 19.23 16.02 0 -12 -4 2.87 14.68 0 12 4 9.44 12.33 0 12 4 6.61 11.07 0 12 4 -0.61 10.32 0 12 5 63.21 15.70 0 12 5 87.32 22.63 0 -12 -5 63.77 18.99 0 12 5 57.89 17.22 0 -12 -6 8.94 12.47 0 12 6 31.88 16.94 0 12 6 -5.05 13.66 0 12 6 34.94 17.59 0 12 7 69.05 18.74 0 12 7 103.04 24.42 0 12 7 101.79 25.12 0 -12 -7 101.43 27.13 0 12 8 53.30 17.46 0 12 8 59.28 19.42 0 12 8 64.80 21.53 0 -12 -8 68.10 23.11 0 12 9 18.80 14.41 0 12 9 45.75 20.10 0 -12 -9 29.01 18.21 0 12 9 4.59 12.08 0 -12 -10 237.36 40.02 0 12 10 190.34 35.31 0 12 10 215.05 36.85 0 12 10 183.20 35.52 0 12 11 42.45 21.96 0 12 11 34.15 18.01 0 -12 -11 42.65 24.16 0 12 11 30.83 17.46 0 -12 -12 102.31 34.95 0 12 12 85.86 26.45 0 -12 -12 78.74 27.78 0 12 12 38.94 18.21 0 -12 -13 244.35 42.99 0 -12 -13 307.90 52.16 0 12 13 217.77 39.05 0 12 13 163.28 33.05 0 12 14 51.82 21.10 0 -12 -14 28.37 21.88 0 12 14 86.98 28.11 0 -12 -14 116.98 35.75 0 12 15 26.08 17.01 0 -12 -15 47.09 22.31 0 12 15 66.03 23.50 0 -12 -15 32.40 20.38 0 -12 -16 375.83 57.47 0 12 16 300.31 48.54 0 -12 -16 325.09 51.25 0 12 16 269.15 43.27 0 -12 -17 23.07 21.68 0 -12 -17 -10.59 24.35 0 12 17 -7.73 14.26 0 12 17 27.50 20.67 0 12 18 289.97 49.57 0 -12 -18 247.60 47.52 0 -12 -18 302.11 54.29 0 12 18 256.63 44.48 0 13 -9 20.75 16.64 0 13 -9 -3.29 21.00 0 -13 9 9.01 22.43 0 13 -8 59.28 25.23 0 13 -8 67.11 25.99 0 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66.46 28.55 10 1 12 40.20 21.78 -10 -1 -12 26.57 17.87 -10 -1 -13 10.23 14.07 10 1 13 47.93 27.43 10 1 13 17.85 17.89 10 1 14 31.01 24.71 10 1 14 14.59 15.84 -10 -1 -14 -16.44 18.31 10 1 15 41.71 27.84 10 1 15 21.37 24.82 -10 -1 -15 -16.56 17.63 10 1 16 148.94 37.22 10 1 16 172.00 32.68 -10 -1 -16 169.34 36.39 10 2 -9 172.59 30.72 10 2 -9 325.11 48.81 -10 -2 9 207.16 43.39 10 2 -9 208.17 43.23 10 2 -8 256.87 37.74 10 2 -8 288.44 44.49 -10 -2 8 223.18 42.43 10 2 -8 234.27 44.72 10 2 -7 8.37 14.43 10 2 -7 -5.47 21.77 -10 -2 7 -2.25 14.67 10 2 -7 -11.92 20.57 10 2 -6 36.77 18.14 10 2 -6 55.96 29.80 -10 -2 6 23.64 12.64 10 2 -6 73.93 25.20 10 2 -5 70.41 21.82 10 2 -5 94.86 29.59 -10 -2 5 54.72 23.46 10 2 -5 57.15 24.88 10 2 -4 1.11 14.80 10 2 -4 42.76 24.23 -10 -2 4 6.46 15.86 10 2 -4 2.81 19.47 10 2 -3 -0.68 15.44 10 2 -3 -26.03 25.02 -10 -2 3 4.28 18.11 10 2 -3 -2.73 17.45 10 2 -2 8.04 16.36 10 2 -2 -0.07 18.39 -10 -2 2 38.06 19.05 10 2 -2 5.71 14.06 -10 -2 1 449.58 56.47 10 2 -1 399.65 48.64 10 2 -1 399.54 50.32 10 2 -1 338.43 41.88 -10 -2 0 23.21 21.27 10 2 0 -8.54 15.78 10 2 0 1.44 21.03 10 2 0 25.16 15.77 -10 -2 -1 150.77 32.26 10 2 1 189.44 34.34 10 2 1 169.47 33.90 10 2 1 147.86 27.48 10 2 2 834.09 69.12 10 2 2 812.84 69.97 -10 -2 -2 824.07 69.87 10 2 2 714.26 53.00 10 2 3 25.59 20.39 -10 -2 -3 27.13 17.14 10 2 3 20.80 19.44 10 2 3 20.44 15.03 10 2 4 456.97 50.81 10 2 4 459.82 53.34 -10 -2 -4 435.58 50.60 10 2 4 368.15 35.22 10 2 5 33.94 25.08 10 2 5 4.31 16.16 -10 -2 -5 -2.68 17.87 10 2 5 30.48 13.50 10 2 6 240.93 41.08 10 2 6 237.04 40.19 -10 -2 -6 241.57 39.22 10 2 7 286.22 42.45 10 2 7 371.34 49.82 -10 -2 -7 330.20 47.03 10 2 8 130.05 34.18 10 2 8 111.72 29.13 -10 -2 -8 70.52 19.59 -10 -2 -9 181.51 38.19 10 2 9 138.41 34.86 10 2 9 179.17 36.90 10 2 10 329.08 52.10 10 2 10 290.67 45.96 -10 -2 -10 316.00 45.62 10 2 11 1.45 24.37 10 2 11 31.43 22.95 -10 -2 -11 16.67 20.90 10 2 12 149.13 37.70 10 2 12 104.97 27.64 -10 -2 -12 41.39 17.03 -10 -2 -13 41.70 22.82 10 2 13 69.46 25.02 10 2 13 35.34 22.41 10 2 14 -7.00 22.71 -10 -2 -14 34.70 22.24 10 2 14 -11.15 15.22 10 2 15 -16.23 20.05 10 2 15 14.82 15.98 -10 -2 -15 -13.20 16.03 10 2 16 -1.59 24.33 -10 -2 -16 2.52 18.91 10 2 16 17.09 18.72 10 3 -9 99.11 31.92 -10 -3 9 91.01 29.20 10 3 -9 97.46 33.93 10 3 -8 65.54 24.21 10 3 -8 94.97 33.94 -10 -3 8 38.81 21.83 10 3 -8 52.46 23.75 10 3 -7 214.90 36.55 10 3 -7 204.68 38.99 -10 -3 7 236.49 45.24 10 3 -7 164.25 36.34 10 3 -6 50.76 21.85 -10 -3 6 16.39 13.66 10 3 -6 41.87 24.52 10 3 -5 7.95 17.41 10 3 -5 24.59 22.19 -10 -3 5 -18.52 19.11 10 3 -5 -3.17 14.19 10 3 -4 86.44 26.01 10 3 -4 78.30 28.33 -10 -3 4 57.57 21.33 10 3 -4 28.63 17.17 10 3 -3 -20.90 22.13 10 3 -3 6.78 17.04 -10 -3 3 -2.01 13.82 10 3 -3 12.43 15.42 10 3 -2 18.02 18.09 10 3 -2 -15.14 25.27 -10 -3 2 52.46 23.08 10 3 -2 -6.44 12.23 10 3 -1 6.14 16.88 10 3 -1 21.25 21.00 -10 -3 1 24.11 14.43 10 3 -1 32.61 18.36 10 3 0 219.82 39.91 -10 -3 0 227.71 38.33 10 3 0 201.77 32.18 -10 -3 -1 113.21 27.57 10 3 1 150.76 28.78 10 3 1 132.90 35.55 10 3 1 132.66 25.02 -10 -3 -2 191.02 34.58 10 3 2 196.11 35.83 10 3 2 245.78 43.76 10 3 2 142.83 25.90 10 3 3 466.33 52.27 10 3 3 490.72 59.80 -10 -3 -3 547.94 58.10 10 3 3 421.06 41.64 10 3 4 44.04 19.02 -10 -3 -4 67.09 26.37 10 3 4 76.05 27.56 10 3 4 15.56 10.00 10 3 5 234.56 42.46 -10 -3 -5 172.25 35.63 10 3 5 162.65 25.44 10 3 6 378.38 48.74 10 3 6 395.68 51.09 -10 -3 -6 370.88 49.29 10 3 7 14.12 20.91 10 3 7 -7.47 20.55 -10 -3 -7 11.53 12.96 10 3 8 233.07 39.43 10 3 8 223.53 43.50 -10 -3 -8 227.78 36.91 -10 -3 -9 199.51 34.53 10 3 9 201.34 40.54 10 3 9 233.44 41.55 10 3 10 49.65 28.08 -10 -3 -10 47.14 19.52 10 3 10 56.32 24.04 10 3 11 194.37 42.87 -10 -3 -11 180.34 34.39 10 3 11 141.24 31.28 10 3 12 178.07 40.04 10 3 12 180.29 36.06 -10 -3 -12 158.70 32.57 10 3 13 0.89 25.23 10 3 13 -34.50 20.75 -10 -3 -13 14.31 17.16 10 3 14 52.01 28.21 -10 -3 -14 85.91 25.58 10 3 14 95.30 31.07 10 3 15 15.14 19.61 10 3 15 14.60 13.91 -10 -3 -15 20.92 18.08 10 3 16 5.10 25.46 -10 -3 -16 -16.04 21.07 10 3 16 7.31 16.05 -10 -3 -16 16.43 13.63 10 4 -8 154.87 34.15 -10 -4 8 95.94 27.90 10 4 -8 82.68 29.48 10 4 -7 47.55 26.63 -10 -4 7 46.27 26.01 10 4 -7 26.63 20.39 10 4 -6 48.98 18.33 10 4 -6 30.46 21.81 -10 -4 6 28.62 15.57 10 4 -6 30.94 19.44 10 4 -5 202.01 33.81 10 4 -5 102.76 24.01 -10 -4 5 149.16 34.95 10 4 -5 186.70 36.31 10 4 -4 13.95 17.56 10 4 -4 18.70 23.11 -10 -4 4 -5.26 18.04 10 4 -4 -1.73 14.37 10 4 -3 -17.48 23.45 10 4 -3 36.54 21.83 -10 -4 3 59.89 23.64 10 4 -3 21.82 16.74 10 4 -2 17.91 15.96 10 4 -2 31.98 27.06 -10 -4 2 -4.55 19.29 10 4 -2 -1.42 14.73 10 4 -1 20.21 18.47 10 4 -1 57.63 24.27 -10 -4 1 50.23 20.99 10 4 -1 39.35 17.97 10 4 0 16.03 16.53 10 4 0 35.06 22.45 -10 -4 0 27.13 19.23 10 4 0 2.18 10.27 10 4 1 36.67 19.30 10 4 1 15.09 15.46 10 4 1 35.21 16.55 10 4 2 349.63 44.93 -10 -4 -2 260.23 42.24 10 4 2 336.36 48.93 10 4 2 210.50 31.98 -10 -4 -3 72.77 25.82 10 4 3 87.90 26.84 10 4 3 39.37 22.31 10 4 3 53.01 17.38 10 4 4 132.49 30.40 -10 -4 -4 110.84 25.47 10 4 4 83.85 29.55 10 4 4 94.39 21.55 10 4 5 297.93 44.73 10 4 5 325.49 47.06 -10 -4 -5 291.21 40.86 10 4 5 190.14 27.51 10 4 6 2.34 8.27 10 4 6 24.89 26.48 10 4 6 -14.95 16.35 -10 -4 -6 8.22 12.89 10 4 7 163.76 33.06 10 4 7 220.20 39.41 -10 -4 -7 175.10 32.16 10 4 8 3.33 21.63 10 4 8 17.82 18.73 -10 -4 -8 19.12 15.33 10 4 9 20.65 21.89 10 4 9 53.05 21.06 -10 -4 -9 25.39 16.54 -10 -4 -10 127.20 28.28 10 4 10 159.62 36.21 10 4 10 154.55 36.44 10 4 11 54.65 27.05 -10 -4 -11 -11.93 18.35 10 4 11 24.94 22.12 10 4 12 43.76 22.70 10 4 12 12.04 18.36 -10 -4 -12 26.01 15.13 10 4 13 98.11 27.72 -10 -4 -13 123.95 28.21 -10 -4 -14 17.88 17.09 10 4 14 -0.76 19.06 10 4 14 49.74 22.93 10 4 15 72.40 30.30 10 4 15 19.54 19.10 -10 -4 -15 11.03 15.57 -10 -4 -15 71.39 24.43 -10 -4 -16 22.20 14.76 10 4 16 33.53 27.65 10 4 16 47.65 24.66 -10 -4 -16 10.35 15.11 10 5 -7 90.28 30.88 -10 -5 7 85.51 30.21 10 5 -7 15.72 19.32 10 5 -6 22.52 20.59 -10 -5 6 12.11 16.13 10 5 -6 29.77 21.57 10 5 -5 -33.28 21.61 10 5 -5 2.63 16.76 -10 -5 5 0.51 16.28 10 5 -5 15.14 18.68 10 5 -4 88.60 24.71 10 5 -4 74.54 24.84 -10 -5 4 75.48 26.90 10 5 -4 81.85 25.70 10 5 -3 -12.73 17.33 10 5 -3 19.52 20.52 -10 -5 3 9.16 13.94 10 5 -3 -5.53 15.95 10 5 -2 -12.07 15.50 10 5 -2 20.12 16.98 -10 -5 2 -6.71 17.60 10 5 -2 9.59 13.38 10 5 -1 -20.20 15.74 10 5 -1 17.46 26.58 -10 -5 1 21.15 17.55 10 5 -1 0.88 11.55 10 5 0 63.43 21.54 10 5 0 66.47 27.83 -10 -5 0 83.88 25.38 10 5 0 60.02 20.05 10 5 1 83.03 23.53 10 5 1 53.21 22.51 -10 -5 -1 50.97 19.81 10 5 1 80.49 24.08 -10 -5 -2 15.49 16.10 10 5 2 -1.54 19.53 10 5 2 22.96 18.48 10 5 2 5.54 10.15 -10 -5 -3 221.74 35.74 10 5 3 276.91 42.62 10 5 3 293.66 47.22 10 5 3 159.82 28.00 10 5 4 104.38 28.42 -10 -5 -4 83.49 24.99 10 5 4 120.83 31.06 10 5 4 147.90 28.24 10 5 5 61.61 23.21 -10 -5 -5 84.88 25.51 10 5 5 100.14 34.19 10 5 5 43.49 15.31 10 5 6 624.76 62.27 10 5 6 541.23 61.02 -10 -5 -6 618.22 59.36 10 5 6 455.74 42.60 10 5 7 31.81 15.61 10 5 7 13.66 21.53 10 5 7 46.30 23.80 -10 -5 -7 -11.78 12.96 10 5 8 141.72 34.29 10 5 8 143.89 33.90 -10 -5 -8 94.10 25.78 10 5 9 212.53 40.16 10 5 9 195.37 39.32 -10 -5 -9 187.53 35.08 -10 -5 -10 -1.85 12.08 10 5 10 -36.08 31.60 10 5 10 -4.93 15.17 10 5 11 155.09 37.05 -10 -5 -11 74.57 21.40 10 5 11 108.87 33.47 10 5 12 71.24 30.04 10 5 12 23.13 19.68 -10 -5 -12 60.25 23.25 10 5 13 15.80 22.10 10 5 13 -0.56 18.33 -10 -5 -13 27.21 17.37 -10 -5 -13 12.99 15.42 -10 -5 -14 21.17 19.09 10 5 14 28.41 24.58 10 5 14 51.37 23.90 -10 -5 -14 22.41 16.68 10 5 15 54.88 29.55 10 5 15 76.97 30.03 -10 -5 -15 46.72 21.64 -10 -5 -15 27.70 17.19 10 6 -6 8.07 19.96 -10 -6 6 5.55 19.37 10 6 -6 45.65 26.84 10 6 -5 22.22 19.47 -10 -6 5 31.54 20.09 10 6 -5 41.67 23.98 10 6 -4 11.93 15.90 -10 -6 4 62.07 25.31 10 6 -4 68.20 26.27 10 6 -3 72.30 22.01 10 6 -3 75.49 23.81 -10 -6 3 42.79 16.70 10 6 -3 75.06 25.07 10 6 -2 94.09 22.40 10 6 -2 82.55 26.47 -10 -6 2 123.94 31.45 10 6 -2 61.90 21.37 10 6 -1 26.69 21.37 10 6 -1 -33.23 23.55 -10 -6 1 -6.21 16.38 10 6 -1 -19.40 20.25 10 6 0 8.25 16.14 10 6 0 7.52 17.30 -10 -6 0 -6.44 13.43 10 6 0 15.25 13.69 10 6 1 39.25 15.46 10 6 1 0.77 17.34 -10 -6 -1 17.15 16.92 10 6 1 7.17 12.67 10 6 2 125.84 28.32 10 6 2 153.42 34.74 -10 -6 -2 158.33 34.10 10 6 2 167.38 31.13 -10 -6 -3 41.22 23.59 10 6 3 4.74 16.04 10 6 3 65.41 24.48 10 6 3 41.44 16.47 -10 -6 -4 44.60 22.76 10 6 4 53.03 22.26 10 6 4 56.67 25.37 10 6 4 46.47 18.93 10 6 5 267.31 43.14 10 6 5 274.13 46.13 -10 -6 -5 282.82 43.37 10 6 5 220.24 33.82 10 6 6 36.41 16.35 10 6 6 114.80 29.95 -10 -6 -6 105.10 26.46 10 6 6 101.26 34.46 10 6 7 282.01 42.82 10 6 7 314.40 47.28 -10 -6 -7 270.24 38.53 10 6 7 234.11 31.70 10 6 8 289.64 47.18 10 6 8 250.43 43.79 -10 -6 -8 240.46 36.67 10 6 9 21.57 19.17 10 6 9 23.61 20.81 -10 -6 -9 2.73 12.65 -10 -6 -10 146.72 30.41 10 6 10 186.24 36.21 10 6 10 150.69 34.22 10 6 11 107.98 33.19 -10 -6 -11 69.04 22.96 10 6 11 110.56 31.72 10 6 12 26.92 23.44 -10 -6 -12 11.25 13.90 10 6 12 65.79 24.18 -10 -6 -12 37.72 18.14 10 6 13 52.68 25.45 10 6 13 23.98 19.25 -10 -6 -13 8.68 14.37 -10 -6 -13 44.83 20.47 -10 -6 -14 20.11 17.79 10 6 14 12.39 17.26 10 6 14 14.88 14.39 -10 -6 -14 1.53 13.44 10 6 15 24.22 25.82 -10 -6 -15 -10.81 13.52 10 6 15 -10.22 16.07 -10 -6 -15 -15.16 18.54 10 7 -4 -9.03 16.96 -10 -7 4 -1.11 17.37 10 7 -4 24.07 19.80 10 7 -3 166.06 34.52 -10 -7 3 101.63 29.63 10 7 -3 149.70 32.95 10 7 -2 -32.07 22.22 10 7 -2 8.85 19.82 -10 -7 2 -31.07 22.81 10 7 -2 1.27 13.61 10 7 -1 39.59 20.76 10 7 -1 41.36 22.43 -10 -7 1 27.23 18.13 10 7 -1 41.71 23.40 10 7 0 24.35 18.96 10 7 0 21.43 17.46 -10 -7 0 34.08 20.12 10 7 0 34.27 19.78 10 7 1 14.60 20.71 10 7 1 7.89 14.92 -10 -7 -1 42.67 21.37 10 7 1 -12.94 16.38 10 7 2 1.49 17.21 10 7 2 -17.50 18.70 -10 -7 -2 -2.09 15.73 10 7 2 10.76 17.09 -10 -7 -3 133.99 29.49 10 7 3 138.80 32.13 10 7 3 166.18 36.17 10 7 3 144.56 31.42 10 7 4 388.51 50.20 -10 -7 -4 344.74 45.10 10 7 4 316.10 47.58 10 7 4 253.20 37.49 10 7 5 36.30 18.00 10 7 5 53.68 24.52 -10 -7 -5 21.08 19.15 10 7 5 18.61 20.89 10 7 6 762.56 67.48 10 7 6 749.02 74.22 -10 -7 -6 696.23 61.83 10 7 6 616.39 54.27 10 7 7 456.69 57.13 -10 -7 -7 439.58 49.78 10 7 7 361.07 40.21 10 7 8 91.52 22.43 10 7 8 172.35 39.11 10 7 8 155.47 36.68 -10 -7 -8 138.20 29.12 10 7 9 201.67 37.77 10 7 9 220.75 42.34 -10 -7 -9 219.58 35.57 -10 -7 -10 136.57 29.14 10 7 10 148.28 36.14 10 7 10 112.06 30.93 -10 -7 -11 8.13 18.58 10 7 11 13.13 25.72 10 7 11 11.29 16.62 -10 -7 -11 71.33 23.08 10 7 12 119.82 34.25 -10 -7 -12 62.64 20.13 10 7 12 56.14 22.30 -10 -7 -12 46.97 19.81 10 7 13 21.47 25.49 10 7 13 -15.16 23.96 -10 -7 -13 -6.82 16.85 -10 -7 -13 32.86 20.84 10 7 14 72.81 27.66 10 7 14 58.82 26.51 -10 -7 -14 29.80 19.00 10 8 -2 71.49 29.15 -10 -8 2 24.98 20.33 10 8 -2 44.98 24.09 10 8 -1 217.00 40.76 -10 -8 1 172.68 34.94 10 8 -1 186.69 36.22 10 8 0 30.76 19.37 10 8 0 23.62 16.45 -10 -8 0 -13.31 13.13 10 8 0 14.28 21.09 10 8 1 101.90 28.18 10 8 1 98.10 30.23 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0 89.72 29.49 10 9 1 24.42 20.77 10 9 1 11.86 14.58 10 9 1 32.04 21.61 -10 -9 -1 81.45 28.56 10 9 2 23.23 16.48 10 9 2 25.76 17.18 10 9 2 70.69 26.41 -10 -9 -2 34.98 21.33 10 9 3 43.08 21.06 10 9 3 42.22 20.79 10 9 3 51.68 28.47 -10 -9 -3 31.15 19.89 10 9 4 12.34 18.76 -10 -9 -4 -19.07 18.92 10 9 4 3.07 16.47 10 9 4 5.62 16.33 10 9 5 12.14 15.31 -10 -9 -5 3.32 14.29 10 9 5 15.60 22.25 10 9 5 32.22 23.00 10 9 6 15.00 17.03 10 9 6 3.78 17.46 -10 -9 -6 -10.71 15.62 10 9 6 3.95 21.51 10 9 7 65.40 20.74 10 9 7 99.98 30.07 -10 -9 -7 139.06 29.76 10 9 7 89.06 28.62 10 9 8 -2.49 12.61 10 9 8 4.63 17.60 10 9 8 19.42 20.79 10 9 9 171.32 31.81 10 9 9 252.28 44.19 10 9 9 233.36 43.02 10 9 10 377.94 54.19 -10 -9 -10 302.03 44.41 10 9 10 284.86 47.70 10 9 11 19.42 19.51 10 9 11 25.52 21.60 -10 -9 -11 38.56 22.97 11 -7 -1 36.56 22.75 11 -7 -1 19.90 17.71 11 -7 0 35.08 23.63 11 -7 0 10.04 16.92 -11 7 0 25.17 19.07 -11 7 -1 -31.07 25.31 11 -7 1 -1.00 16.92 11 -7 2 15.73 20.92 -11 7 -2 -7.83 17.11 11 -7 2 30.14 17.31 11 -6 -4 75.50 29.31 11 -6 -4 20.70 20.83 -11 6 4 30.15 23.25 11 -6 -4 -2.50 25.48 11 -6 -3 69.78 26.54 11 -6 -3 65.30 27.02 -11 6 3 29.01 20.59 11 -6 -3 74.53 28.67 11 -6 -2 0.46 17.13 11 -6 -2 13.43 17.90 -11 6 2 -10.60 20.89 11 -6 -2 47.00 28.15 11 -6 -1 19.69 24.95 11 -6 -1 23.24 19.70 -11 6 1 2.82 17.35 11 -6 -1 20.12 23.55 11 -6 0 -15.30 22.13 11 -6 0 -3.33 15.69 -11 6 0 26.20 21.75 11 -6 1 173.29 38.42 11 -6 1 172.81 37.02 -11 6 -1 135.35 31.54 -11 6 -2 39.05 30.30 11 -6 2 -16.34 23.28 11 -6 2 25.29 26.04 11 -6 3 88.29 32.92 -11 6 -3 102.51 27.59 11 -6 3 108.75 31.14 11 -6 4 28.39 18.60 -11 6 -4 -3.93 16.88 11 -6 4 24.76 20.28 11 -6 5 55.32 29.37 11 -6 5 16.19 17.65 -11 6 -5 32.99 22.34 11 -6 6 12.15 18.20 11 -6 6 -0.57 18.38 -11 6 -6 5.65 17.77 11 -5 -5 84.33 31.16 11 -5 -5 16.42 19.20 -11 5 5 -1.62 17.03 11 -5 -5 90.49 32.41 11 -5 -4 17.99 18.58 11 -5 -4 20.67 17.03 -11 5 4 42.41 21.60 11 -5 -4 74.13 31.79 11 -5 -3 258.54 46.37 11 -5 -3 222.79 42.43 -11 5 3 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30.41 11 4 -3 39.70 16.48 11 4 -2 60.90 26.19 11 4 -2 102.30 35.02 -11 -4 2 60.89 24.45 11 4 -2 51.39 21.75 11 4 -1 52.65 22.58 11 4 -1 19.69 18.35 -11 -4 1 39.87 21.99 11 4 -1 21.11 17.20 11 4 0 27.21 17.08 11 4 0 -27.25 21.79 11 4 0 11.81 15.99 -11 -4 0 3.84 16.67 -11 -4 -1 -20.73 17.44 11 4 1 6.46 21.54 11 4 1 5.19 19.83 11 4 1 -14.52 12.57 -11 -4 -2 12.45 15.85 11 4 2 59.64 27.85 11 4 2 39.47 25.65 11 4 2 -3.97 11.84 11 4 3 24.17 21.97 -11 -4 -3 15.51 14.40 11 4 3 18.83 23.50 11 4 3 22.79 16.44 11 4 4 13.25 23.52 -11 -4 -4 4.00 16.05 11 4 4 -11.83 24.25 11 4 4 13.27 12.84 11 4 5 24.86 18.22 11 4 5 27.46 21.87 -11 -4 -5 28.30 17.06 11 4 6 28.42 18.87 11 4 6 -8.76 17.71 -11 -4 -6 -15.79 20.23 11 4 7 210.57 39.75 11 4 7 260.63 46.81 -11 -4 -7 196.29 37.03 11 4 8 245.61 45.03 11 4 8 203.96 37.75 -11 -4 -8 224.84 38.20 11 4 9 28.05 20.74 11 4 9 85.90 28.18 -11 -4 -9 19.81 19.87 -11 -4 -10 38.32 22.22 11 4 10 76.15 31.90 11 4 10 63.04 25.12 11 4 11 66.20 32.68 -11 -4 -11 28.50 20.22 11 4 11 34.40 20.26 11 4 12 8.18 28.51 11 4 12 34.74 23.19 -11 -4 -12 -8.32 15.85 11 4 13 11.84 20.72 11 4 13 52.51 23.40 -11 -4 -13 -25.47 22.49 11 5 -3 39.13 21.93 11 5 -3 32.62 26.06 -11 -5 3 10.14 17.75 11 5 -3 8.08 15.80 11 5 -2 208.76 39.49 11 5 -2 160.35 38.52 -11 -5 2 100.61 33.88 11 5 -2 90.41 25.24 11 5 -1 147.79 36.38 11 5 -1 141.33 32.76 -11 -5 1 129.48 30.07 11 5 -1 120.77 28.24 11 5 0 -0.27 18.66 11 5 0 12.14 17.38 -11 -5 0 3.20 16.75 11 5 0 17.38 15.18 -11 -5 -1 53.61 23.40 11 5 1 70.89 28.05 11 5 1 66.26 31.93 11 5 1 30.41 17.93 -11 -5 -2 19.54 18.80 11 5 2 -3.71 17.24 11 5 2 15.78 21.35 11 5 2 -8.36 12.42 -11 -5 -3 67.67 24.22 11 5 3 34.59 23.00 11 5 3 35.04 18.33 11 5 3 61.73 22.79 11 5 4 7.71 20.00 -11 -5 -4 -15.02 15.41 11 5 4 4.76 17.76 11 5 4 -15.05 16.34 11 5 5 -42.20 27.14 -11 -5 -5 -16.63 20.35 11 5 5 35.93 29.94 11 5 5 8.88 11.78 11 5 6 34.94 27.18 11 5 6 24.67 23.80 -11 -5 -6 15.75 19.62 11 5 7 14.80 19.73 11 5 7 -8.65 17.31 -11 -5 -7 31.46 18.17 11 5 8 126.73 35.07 11 5 8 102.37 30.69 -11 -5 -8 123.82 30.08 11 5 9 116.88 36.14 11 5 9 147.87 37.05 -11 -5 -9 149.61 33.57 -11 -5 -10 52.03 19.86 11 5 10 14.47 19.76 11 5 10 24.43 16.31 11 5 11 311.37 51.84 11 5 11 299.71 50.71 -11 -5 -11 277.59 43.18 11 5 12 131.27 36.77 -11 -5 -12 43.47 21.46 11 5 12 98.44 31.58 11 6 -2 51.93 25.62 11 6 -2 14.82 20.00 -11 -6 2 4.46 19.42 11 6 -2 41.53 20.89 11 6 -1 49.02 22.73 11 6 -1 32.70 21.18 -11 -6 1 77.08 28.40 11 6 -1 40.74 20.58 11 6 0 54.05 19.01 11 6 0 113.46 36.29 -11 -6 0 54.44 21.42 11 6 0 70.88 22.73 11 6 1 39.36 22.84 11 6 1 70.96 29.89 -11 -6 -1 7.83 17.65 11 6 1 7.76 14.35 -11 -6 -2 93.23 29.13 11 6 2 70.04 25.45 11 6 2 165.23 40.49 11 6 2 72.90 24.43 -11 -6 -3 55.57 24.20 11 6 3 43.37 21.54 11 6 3 35.27 19.25 11 6 4 -6.78 19.26 -11 -6 -4 17.75 16.31 11 6 4 -11.00 16.54 11 6 4 -0.98 13.26 11 6 5 63.58 20.77 11 6 5 -10.17 22.53 -11 -6 -5 13.51 15.11 11 6 5 98.55 33.62 11 6 6 35.91 23.78 -11 -6 -6 -5.56 13.64 11 6 7 24.99 22.39 11 6 7 -9.18 19.39 -11 -6 -7 11.49 19.02 11 6 8 129.94 33.88 11 6 8 99.80 31.39 -11 -6 -8 136.29 31.11 11 6 9 23.46 24.82 11 6 9 53.64 26.03 -11 -6 -9 3.98 12.94 -11 -6 -10 84.57 26.64 11 6 10 63.50 24.72 11 6 10 57.88 25.03 -11 -6 -11 70.25 26.16 11 6 11 49.84 28.60 11 6 11 29.42 21.79 11 7 1 145.19 31.30 11 7 1 143.28 34.57 -11 -7 -1 116.68 29.07 11 7 1 128.10 32.29 -11 -7 -2 20.91 14.77 11 7 2 42.32 25.85 11 7 2 9.93 21.58 11 7 2 26.50 19.82 -11 -7 -3 28.10 15.83 11 7 3 72.06 28.78 11 7 3 54.68 28.07 11 7 3 44.29 22.59 11 7 4 84.06 23.70 -11 -7 -4 70.21 24.58 11 7 4 123.70 31.08 11 7 5 3.52 12.69 -11 -7 -5 1.97 14.75 11 7 5 -4.33 19.69 11 7 6 166.45 36.52 -11 -7 -6 100.31 28.65 11 7 6 118.74 34.42 11 7 7 15.29 19.34 11 7 7 -1.36 17.51 -11 -7 -7 21.29 17.14 11 7 8 79.56 33.53 11 7 8 21.78 20.58 -11 -7 -8 26.10 17.12 11 7 9 32.26 23.18 11 7 9 -9.73 17.39 -11 -7 -9 7.51 13.09 -11 -7 -10 0.14 14.18 11 7 10 -16.25 22.47 11 7 10 -1.30 17.96 12 -3 0 298.63 50.80 12 -3 0 267.65 50.70 -12 3 0 240.10 45.61 12 -3 1 28.26 16.78 12 -3 1 69.82 32.38 -12 3 -1 38.12 24.30 12 -3 2 291.28 51.82 12 -3 2 240.02 48.92 -12 3 -2 259.85 51.73 12 -3 3 27.97 27.12 12 -3 3 48.55 29.61 -12 3 -3 31.34 23.37 12 -3 4 21.81 24.86 -12 3 -4 36.91 22.75 -12 3 -5 295.27 50.91 12 -3 5 245.12 48.39 12 -3 5 297.83 50.74 12 -2 -2 51.34 25.84 12 -2 -2 -0.47 25.45 12 -2 -2 -13.49 17.32 12 -2 -1 8.67 21.37 12 -2 -1 43.43 25.80 -12 2 1 70.35 32.40 12 -2 -1 53.11 24.00 12 -2 0 35.57 23.24 12 -2 0 38.47 36.55 -12 2 0 26.09 21.26 12 -2 1 349.57 53.77 12 -2 1 275.94 49.37 -12 2 -1 348.30 53.80 12 -2 2 74.64 31.84 12 -2 2 20.18 24.16 -12 2 -2 69.75 30.02 12 -2 3 146.74 35.96 12 -2 3 252.82 48.01 -12 2 -3 191.88 42.18 12 -2 4 542.69 65.23 12 -2 4 391.43 53.30 -12 2 -4 401.46 56.11 12 -2 5 -1.87 20.70 12 -2 5 14.33 21.58 -12 2 -5 25.38 21.52 -12 2 -6 280.84 49.26 12 -2 6 314.56 51.33 12 -2 6 271.83 45.88 12 -2 7 205.00 43.74 -12 2 -7 151.15 40.36 12 -2 7 164.00 36.06 12 -1 -2 -3.27 17.99 -12 1 2 -11.64 20.21 12 -1 -2 -1.59 25.15 12 -1 -2 5.55 15.48 12 -1 -1 -9.45 21.94 -12 1 1 5.87 15.37 12 -1 -1 -16.83 25.90 12 -1 -1 0.26 14.69 12 -1 0 305.75 47.89 12 -1 0 207.57 41.66 -12 1 0 292.20 49.21 12 -1 1 66.98 31.56 12 -1 1 51.79 29.37 -12 1 -1 31.08 22.27 12 -1 2 85.79 30.14 12 -1 2 135.86 34.14 -12 1 -2 43.47 22.91 12 -1 3 202.81 46.04 12 -1 3 171.85 36.95 -12 1 -3 190.50 42.05 12 -1 4 15.55 24.02 12 -1 4 -2.86 21.95 -12 1 -4 -9.01 17.60 12 -1 5 139.57 37.63 12 -1 5 143.15 37.38 -12 1 -5 115.02 32.75 12 -1 6 119.59 38.44 12 -1 6 100.37 32.45 -12 1 -6 91.31 29.83 -12 1 -7 22.89 16.22 12 -1 7 61.47 36.04 12 -1 7 0.26 23.74 12 -1 8 224.71 48.64 -12 1 -8 202.89 43.91 12 -1 8 202.76 44.40 -12 0 2 49.19 25.73 12 0 -2 58.81 27.63 12 0 -2 25.46 26.63 12 0 -2 27.97 18.44 12 0 -1 3.42 21.98 -12 0 1 2.79 16.90 12 0 -1 -2.50 22.22 12 0 -1 12.25 15.60 12 0 0 -0.08 27.38 -12 0 0 10.86 17.98 12 0 0 1.01 23.11 12 0 0 4.91 13.89 12 0 1 45.11 22.75 12 0 1 39.88 25.41 -12 0 -1 18.93 17.91 12 0 2 224.06 44.15 12 0 2 245.64 48.77 -12 0 -2 259.86 46.20 12 0 3 74.79 29.32 12 0 3 33.56 24.80 -12 0 -3 90.87 37.21 12 0 4 321.56 55.72 12 0 4 274.01 50.78 -12 0 -4 288.28 48.49 12 0 5 81.28 34.12 12 0 5 140.25 39.17 -12 0 -5 73.06 31.32 12 0 6 -7.78 24.38 12 0 6 -6.04 21.96 -12 0 -6 0.63 21.18 -12 0 -7 102.82 32.76 12 0 7 143.55 37.41 12 0 7 189.65 39.67 -12 0 -8 -14.05 15.49 12 0 8 19.88 23.03 12 0 8 34.52 20.56 12 0 9 96.68 34.66 -12 -1 2 4.55 16.29 12 1 -2 17.31 21.57 12 1 -2 -17.13 29.72 12 1 -2 1.45 18.45 -12 -1 1 -2.97 17.83 12 1 -1 52.14 25.77 12 1 -1 48.89 31.56 12 1 -1 50.16 22.60 12 1 0 26.75 27.31 -12 -1 0 -3.56 18.97 12 1 0 -27.66 27.65 12 1 0 12.87 12.76 12 1 1 11.41 24.56 -12 -1 -1 -11.75 18.46 12 1 1 -10.07 19.99 12 1 2 42.00 25.79 12 1 2 34.02 22.58 -12 -1 -2 35.81 20.10 12 1 3 160.78 39.82 12 1 3 132.73 36.75 -12 -1 -3 113.53 31.64 12 1 4 49.17 25.38 12 1 4 108.68 31.49 -12 -1 -4 81.15 29.30 12 1 5 215.43 41.61 12 1 5 238.58 43.48 -12 -1 -5 200.29 38.36 12 1 6 238.41 42.37 12 1 6 259.82 48.35 -12 -1 -6 256.98 44.91 12 1 7 15.90 22.62 12 1 7 0.54 24.03 -12 -1 -7 2.99 17.20 -12 -1 -8 37.66 18.72 12 1 8 84.27 35.26 12 1 8 94.49 31.78 -12 -1 -9 104.87 34.64 12 1 9 107.80 40.36 12 1 9 83.33 31.62 -12 -2 1 10.79 17.31 12 2 -1 20.51 23.39 12 2 -1 -11.37 27.57 12 2 -1 9.83 15.11 -12 -2 0 48.33 25.83 12 2 0 79.52 31.52 12 2 0 56.20 21.25 12 2 0 70.12 22.36 12 2 1 27.90 21.22 -12 -2 -1 1.79 15.69 12 2 1 -24.33 21.64 12 2 1 26.72 17.23 -12 -2 -2 5.11 18.20 12 2 2 -0.18 19.51 12 2 3 14.07 21.58 12 2 3 -43.78 31.79 -12 -2 -3 -11.24 15.63 12 2 4 63.74 30.20 12 2 4 25.23 23.08 -12 -2 -4 62.01 31.60 12 2 5 331.57 54.37 12 2 5 304.18 52.54 -12 -2 -5 281.74 47.32 12 2 6 29.94 20.42 12 2 6 1.09 19.47 -12 -2 -6 27.76 15.27 12 2 7 503.97 67.42 12 2 7 520.25 67.01 -12 -2 -7 542.56 64.67 12 2 8 132.66 33.52 12 2 8 73.62 27.83 -12 -2 -8 129.91 36.26 -12 -2 -9 104.38 31.62 12 2 9 111.46 32.94 12 2 9 107.96 33.26 -12 -3 0 18.94 23.79 12 3 0 52.30 29.05 12 3 0 2.14 27.05 12 3 0 6.19 13.99 -12 -3 -1 20.25 17.74 12 3 1 0.80 20.52 12 3 1 -26.07 28.70 12 3 1 21.22 18.28 12 3 2 27.76 24.27 -12 -3 -2 -11.72 21.60 12 3 2 19.00 19.26 12 3 3 64.30 28.09 -12 -3 -3 46.32 23.25 12 3 3 77.73 33.69 12 3 4 80.83 30.90 12 3 4 73.28 30.36 -12 -3 -4 71.37 23.98 12 3 5 39.98 23.58 12 3 5 81.39 38.11 -12 -3 -5 9.17 17.67 12 3 6 613.70 69.63 12 3 6 638.99 71.49 -12 -3 -6 645.53 68.76 12 3 7 439.26 57.40 12 3 7 321.25 50.75 -12 -3 -7 390.13 54.04 12 3 8 144.36 39.16 12 3 8 100.67 34.28 -12 -3 -8 103.01 31.67 12 4 2 -25.45 23.01 -12 -4 -2 24.38 18.74 12 4 2 3.00 25.64 12 4 2 34.38 19.99 12 4 3 24.46 22.82 -12 -4 -3 -1.21 16.88 12 4 3 46.09 33.81 12 4 4 68.17 28.81 -12 -4 -4 3.15 16.33 12 4 4 47.72 35.38 12 4 5 19.98 26.25 12 4 5 -3.19 23.64 -12 -4 -5 31.02 21.35 12 4 6 33.22 30.73 12 4 6 24.70 18.76 -12 -4 -6 15.29 13.88 12 4 7 150.19 40.86 12 4 7 130.12 38.52 -12 -4 -7 78.59 29.47 0 0 0 0.00 0.00 TITL abs in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 10.428345 13.610820 19.579639 77.3401 81.3362 88.4451 ZERR 12.00 0.000480 0.000561 0.000956 0.0038 0.0039 0.0035 LATT 1 SFAC C H N O UNIT 132.00 120.00 12.00 12.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 25345 loop_ _space_group_symop_operation_xyz 'x, y, z' '-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 Br1 Br 0.42657(6) 0.74381(5) 0.33750(4) 0.0222(2) Uani 1 1 d . . Ni1 Ni 0.62698(7) 0.81951(6) 0.28322(4) 0.0160(2) Uani 1 1 d . . Fe1 Fe 1.01297(8) 0.76895(7) 0.33309(5) 0.0191(2) Uani 1 1 d . . P1 P 0.71881(15) 0.67225(12) 0.33617(9) 0.0172(4) Uani 1 1 d . . P2 P 0.80181(15) 0.90292(12) 0.23028(9) 0.0161(4) Uani 1 1 d . . C1 C 0.5260(6) 0.9344(5) 0.2417(3) 0.0189(14) Uani 1 1 d . . C2 C 0.4743(6) 0.9331(5) 0.1800(3) 0.0185(14) Uani 1 1 d . . C3 C 0.3974(6) 1.0138(5) 0.1524(3) 0.0183(13) Uani 1 1 d . . H3 H 0.3635 1.0130 0.1101 0.022 Uiso 1 1 calc R U C4 C 0.3690(6) 1.0943(5) 0.1840(4) 0.0222(15) Uani 1 1 d . . C5 C 0.4191(6) 1.0920(5) 0.2473(3) 0.0221(14) Uani 1 1 d . . H5 H 0.3990 1.1453 0.2714 0.027 Uiso 1 1 calc R U C6 C 0.4975(6) 1.0134(5) 0.2755(3) 0.0198(14) Uani 1 1 d . . C7 C 0.4955(6) 0.8445(5) 0.1442(3) 0.0223(14) Uani 1 1 d . . H7 H 0.5528 0.7958 0.1714 0.027 Uiso 1 1 calc R U C8 C 0.3660(7) 0.7896(5) 0.1483(4) 0.0313(17) Uani 1 1 d . . H8A H 0.3202 0.7774 0.1970 0.047 Uiso 1 1 calc R U H8B H 0.3834 0.7251 0.1343 0.047 Uiso 1 1 calc R U H8C H 0.3123 0.8313 0.1164 0.047 Uiso 1 1 calc R U C9 C 0.5624(7) 0.8710(5) 0.0667(4) 0.0286(16) Uani 1 1 d . . H9A H 0.5106 0.9209 0.0387 0.043 Uiso 1 1 calc R U H9B H 0.5703 0.8101 0.0474 0.043 Uiso 1 1 calc R U H9C H 0.6489 0.8988 0.0646 0.043 Uiso 1 1 calc R U C10 C 0.2923(7) 1.1850(5) 0.1537(4) 0.0281(16) Uani 1 1 d . . H10 H 0.2390 1.2078 0.1942 0.034 Uiso 1 1 calc R U C11 C 0.2004(7) 1.1650(6) 0.1050(4) 0.0315(17) Uani 1 1 d . . H11A H 0.2506 1.1514 0.0616 0.047 Uiso 1 1 calc R U H11B H 0.1456 1.2241 0.0930 0.047 Uiso 1 1 calc R U H11C H 0.1455 1.1065 0.1289 0.047 Uiso 1 1 calc R U C12 C 0.3868(8) 1.2716(6) 0.1142(5) 0.047(2) Uani 1 1 d . . H12A H 0.4329 1.2940 0.1482 0.070 Uiso 1 1 calc R U H12B H 0.3378 1.3280 0.0905 0.070 Uiso 1 1 calc R U H12C H 0.4495 1.2478 0.0790 0.070 Uiso 1 1 calc R U C13 C 0.5410(7) 1.0136(5) 0.3466(3) 0.0233(15) Uani 1 1 d . . H13 H 0.6113 0.9624 0.3529 0.028 Uiso 1 1 calc R U C14 C 0.4310(8) 0.9798(6) 0.4078(4) 0.0369(19) Uani 1 1 d . . H14A H 0.3613 1.0297 0.4046 0.055 Uiso 1 1 calc R U H14B H 0.4639 0.9736 0.4528 0.055 Uiso 1 1 calc R U H14C H 0.3972 0.9145 0.4051 0.055 Uiso 1 1 calc R U C15 C 0.5980(7) 1.1139(6) 0.3514(4) 0.0310(17) Uani 1 1 d . . H15A H 0.6738 1.1315 0.3148 0.046 Uiso 1 1 calc R U H15B H 0.6241 1.1077 0.3982 0.046 Uiso 1 1 calc R U H15C H 0.5326 1.1668 0.3443 0.046 Uiso 1 1 calc R U C16 C 0.8916(6) 0.6528(5) 0.3405(4) 0.0192(14) Uani 1 1 d . . C17 C 0.9945(6) 0.6546(5) 0.2833(4) 0.0202(14) Uani 1 1 d . . H17 H 0.9846 0.6611 0.2351 0.024 Uiso 1 1 calc R U C18 C 1.1139(6) 0.6451(5) 0.3103(4) 0.0244(15) Uani 1 1 d . . H18 H 1.1975 0.6456 0.2831 0.029 Uiso 1 1 calc R U C19 C 1.0881(6) 0.6348(5) 0.3841(4) 0.0224(15) Uani 1 1 d . . H19 H 1.1509 0.6264 0.4154 0.027 Uiso 1 1 calc R U C20 C 0.9512(6) 0.6392(5) 0.4036(4) 0.0220(14) Uani 1 1 d . . H20 H 0.9068 0.6341 0.4503 0.026 Uiso 1 1 calc R U C21 C 0.9303(6) 0.8947(4) 0.2835(3) 0.0176(13) Uani 1 1 d . . C22 C 1.0683(6) 0.8987(4) 0.2609(4) 0.0214(14) Uani 1 1 d . . H22 H 1.1103 0.9034 0.2137 0.026 Uiso 1 1 calc R U C23 C 1.1305(7) 0.8946(5) 0.3203(4) 0.0271(16) Uani 1 1 d . . H23 H 1.2215 0.8967 0.3201 0.033 Uiso 1 1 calc R U C24 C 1.0336(7) 0.8868(5) 0.3811(4) 0.0293(16) Uani 1 1 d . . H24 H 1.0488 0.8821 0.4283 0.035 Uiso 1 1 calc R U C25 C 0.9107(6) 0.8872(5) 0.3586(4) 0.0210(14) Uani 1 1 d . . H25 H 0.8291 0.8833 0.3882 0.025 Uiso 1 1 calc R U C26 C 0.6829(6) 0.5635(5) 0.2992(3) 0.0189(14) Uani 1 1 d . . C27 C 0.7535(6) 0.4744(5) 0.3141(4) 0.0229(15) Uani 1 1 d . . H27 H 0.8199 0.4700 0.3429 0.028 Uiso 1 1 calc R U C28 C 0.7268(7) 0.3928(5) 0.2871(4) 0.0268(16) Uani 1 1 d . . H28 H 0.7738 0.3320 0.2983 0.032 Uiso 1 1 calc R U C29 C 0.6317(7) 0.3991(5) 0.2436(4) 0.0302(17) Uani 1 1 d . . H29 H 0.6133 0.3425 0.2256 0.036 Uiso 1 1 calc R U C30 C 0.5637(7) 0.4875(5) 0.2266(4) 0.0271(16) Uani 1 1 d . . H30 H 0.5001 0.4925 0.1961 0.032 Uiso 1 1 calc R U C31 C 0.5896(6) 0.5696(5) 0.2548(4) 0.0225(15) Uani 1 1 d . . H31 H 0.5427 0.6304 0.2434 0.027 Uiso 1 1 calc R U C32 C 0.6599(6) 0.6406(5) 0.4317(4) 0.0211(14) Uani 1 1 d . . C33 C 0.6233(6) 0.7199(5) 0.4646(4) 0.0234(15) Uani 1 1 d . . H33 H 0.6218 0.7866 0.4371 0.028 Uiso 1 1 calc R U C34 C 0.5887(7) 0.7015(6) 0.5379(4) 0.0337(18) Uani 1 1 d . . H34 H 0.5644 0.7560 0.5602 0.040 Uiso 1 1 calc R U C35 C 0.5893(7) 0.6049(6) 0.5783(4) 0.0342(18) Uani 1 1 d . . H35 H 0.5654 0.5928 0.6282 0.041 Uiso 1 1 calc R U C36 C 0.6252(6) 0.5251(6) 0.5457(4) 0.0270(16) Uani 1 1 d . . H36 H 0.6251 0.4584 0.5735 0.032 Uiso 1 1 calc R U C37 C 0.6615(6) 0.5426(5) 0.4721(4) 0.0224(15) Uani 1 1 d . . H37 H 0.6871 0.4882 0.4500 0.027 Uiso 1 1 calc R U C38 C 0.8026(6) 1.0399(5) 0.1952(3) 0.0204(14) Uani 1 1 d . . C39 C 0.8736(6) 1.1031(5) 0.2220(4) 0.0246(15) Uani 1 1 d . . H39 H 0.9195 1.0753 0.2601 0.029 Uiso 1 1 calc R U C40 C 0.8795(7) 1.2071(6) 0.1941(4) 0.0335(18) Uani 1 1 d . . H40 H 0.9286 1.2495 0.2131 0.040 Uiso 1 1 calc R U C41 C 0.8123(7) 1.2477(5) 0.1380(4) 0.0326(18) Uani 1 1 d . . H41 H 0.8146 1.3182 0.1188 0.039 Uiso 1 1 calc R U C42 C 0.7417(7) 1.1844(5) 0.1103(4) 0.0298(17) Uani 1 1 d . . H42 H 0.6967 1.2115 0.0718 0.036 Uiso 1 1 calc R U C43 C 0.7372(7) 1.0812(5) 0.1390(4) 0.0265(16) Uani 1 1 d . . H43 H 0.6886 1.0385 0.1199 0.032 Uiso 1 1 calc R U C44 C 0.8763(6) 0.8579(5) 0.1517(3) 0.0195(14) Uani 1 1 d . . C45 C 0.9748(7) 0.9129(5) 0.1027(4) 0.0246(15) Uani 1 1 d . . H45 H 0.9998 0.9774 0.1074 0.030 Uiso 1 1 calc R U C46 C 1.0355(8) 0.8720(6) 0.0470(4) 0.0355(18) Uani 1 1 d . . H46 H 1.1033 0.9087 0.0143 0.043 Uiso 1 1 calc R U C47 C 0.9997(7) 0.7804(6) 0.0385(4) 0.0305(17) Uani 1 1 d . . H47 H 1.0415 0.7543 -0.0003 0.037 Uiso 1 1 calc R U C48 C 0.9020(7) 0.7251(6) 0.0867(4) 0.0306(17) Uani 1 1 d . . H48 H 0.8777 0.6608 0.0811 0.037 Uiso 1 1 calc R U C49 C 0.8398(6) 0.7638(5) 0.1431(4) 0.0223(14) Uani 1 1 d . . H49 H 0.7725 0.7263 0.1757 0.027 Uiso 1 1 calc R U C50 C 0.0444(11) 0.4607(8) 0.1602(7) 0.075(4) Uani 1 1 d . . H50A H 0.0734 0.3988 0.1896 0.113 Uiso 1 1 calc R U H50B H -0.0369 0.4476 0.1443 0.113 Uiso 1 1 calc R U H50C H 0.0305 0.5130 0.1878 0.113 Uiso 1 1 calc R U C51 C 0.1452(9) 0.4954(6) 0.0975(6) 0.049(2) Uani 1 1 d . . C52 C 0.2523(9) 0.5553(7) 0.1010(5) 0.052(2) Uani 1 1 d . . H52 H 0.2579 0.5771 0.1433 0.062 Uiso 1 1 calc R U C53 C 0.3468(10) 0.5819(7) 0.0445(6) 0.055(3) Uani 1 1 d . . H53 H 0.4164 0.6233 0.0480 0.066 Uiso 1 1 calc R U C54 C 0.3449(9) 0.5504(7) -0.0190(5) 0.047(2) Uani 1 1 d . . H54 H 0.4114 0.5700 -0.0582 0.057 Uiso 1 1 calc R U C55 C 0.2424(10) 0.4895(7) -0.0224(5) 0.054(2) Uani 1 1 d . . H55 H 0.2388 0.4647 -0.0638 0.065 Uiso 1 1 calc R U C56 C 0.1443(9) 0.4653(7) 0.0361(5) 0.048(2) Uani 1 1 d . . H56 H 0.0732 0.4256 0.0324 0.058 Uiso 1 1 calc R U C57 C -0.2226(8) 0.2390(6) 0.4721(4) 0.0356(18) Uani 1 1 d . . H57A H -0.2583 0.1724 0.4740 0.053 Uiso 1 1 calc R U H57B H -0.2800 0.2912 0.4507 0.053 Uiso 1 1 calc R U H57C H -0.2155 0.2462 0.5201 0.053 Uiso 1 1 calc R U C58 C -0.0902(7) 0.2502(6) 0.4280(4) 0.0310(17) Uani 1 1 d . . C59 C -0.0371(8) 0.1730(6) 0.3960(4) 0.0371(19) Uani 1 1 d . . H59 H -0.0850 0.1125 0.4025 0.045 Uiso 1 1 calc R U C60 C 0.0847(8) 0.1834(6) 0.3549(5) 0.041(2) Uani 1 1 d . . H60 H 0.1205 0.1298 0.3343 0.050 Uiso 1 1 calc R U C61 C 0.1546(8) 0.2737(7) 0.3441(5) 0.043(2) Uani 1 1 d . . H61 H 0.2372 0.2822 0.3153 0.051 Uiso 1 1 calc R U C62 C 0.1028(7) 0.3492(6) 0.3752(4) 0.0352(18) Uani 1 1 d . . H62 H 0.1496 0.4104 0.3678 0.042 Uiso 1 1 calc R U C63 C -0.0179(7) 0.3372(6) 0.4176(4) 0.0276(16) Uani 1 1 d . . H63 H -0.0513 0.3899 0.4398 0.033 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.0108(3) 0.0226(4) 0.0286(4) 0.0023(3) 0.0000(3) -0.0005(2) Ni1 0.0092(4) 0.0165(4) 0.0200(4) -0.0007(3) -0.0006(3) 0.0006(3) Fe1 0.0118(5) 0.0182(5) 0.0270(5) -0.0040(4) -0.0034(4) 0.0007(4) P1 0.0115(8) 0.0168(8) 0.0220(9) -0.0021(7) -0.0020(6) 0.0003(6) P2 0.0109(8) 0.0158(8) 0.0199(9) -0.0015(7) 0.0000(6) 0.0004(6) C1 0.009(3) 0.023(3) 0.024(3) -0.006(3) 0.002(3) -0.001(2) C2 0.015(3) 0.019(3) 0.019(3) -0.002(3) 0.003(3) 0.000(2) C3 0.015(3) 0.020(3) 0.017(3) -0.001(3) -0.001(3) 0.001(3) C4 0.008(3) 0.021(3) 0.033(4) 0.001(3) 0.000(3) 0.000(3) C5 0.019(3) 0.027(4) 0.020(3) -0.006(3) -0.002(3) 0.008(3) C6 0.010(3) 0.026(3) 0.024(4) -0.008(3) -0.001(3) 0.000(3) C7 0.021(4) 0.027(4) 0.018(3) -0.003(3) -0.003(3) -0.001(3) C8 0.035(4) 0.024(4) 0.036(4) -0.012(3) 0.003(3) -0.007(3) C9 0.034(4) 0.024(4) 0.027(4) -0.007(3) -0.001(3) 0.008(3) C10 0.018(4) 0.029(4) 0.035(4) -0.003(3) -0.006(3) 0.010(3) C11 0.017(4) 0.034(4) 0.037(4) 0.003(3) -0.003(3) 0.003(3) C12 0.034(5) 0.026(4) 0.077(7) 0.011(4) -0.028(5) -0.005(3) C13 0.022(4) 0.026(4) 0.022(4) -0.006(3) -0.003(3) 0.005(3) C14 0.029(4) 0.053(5) 0.030(4) -0.012(4) -0.003(3) -0.009(4) C15 0.024(4) 0.037(4) 0.035(4) -0.015(3) -0.001(3) -0.004(3) C16 0.012(3) 0.018(3) 0.028(4) -0.006(3) -0.002(3) 0.003(2) C17 0.018(3) 0.017(3) 0.026(4) -0.007(3) 0.000(3) 0.004(3) C18 0.012(3) 0.017(3) 0.041(4) -0.001(3) -0.002(3) 0.000(3) C19 0.020(3) 0.012(3) 0.034(4) 0.001(3) -0.010(3) 0.004(3) C20 0.018(3) 0.016(3) 0.028(4) 0.004(3) -0.002(3) -0.002(3) C21 0.016(3) 0.010(3) 0.026(4) 0.000(3) -0.007(3) 0.000(2) C22 0.015(3) 0.013(3) 0.034(4) 0.001(3) -0.006(3) 0.001(2) C23 0.015(3) 0.018(3) 0.048(5) -0.004(3) -0.008(3) -0.003(3) C24 0.033(4) 0.020(3) 0.039(4) -0.008(3) -0.014(3) 0.002(3) C25 0.018(3) 0.018(3) 0.026(4) -0.004(3) -0.004(3) 0.005(3) C26 0.016(3) 0.022(3) 0.017(3) -0.003(3) 0.003(3) -0.003(3) C27 0.018(3) 0.021(3) 0.027(4) -0.002(3) -0.002(3) 0.002(3) C28 0.019(4) 0.025(4) 0.033(4) -0.005(3) 0.005(3) 0.001(3) C29 0.030(4) 0.028(4) 0.034(4) -0.011(3) -0.001(3) 0.001(3) C30 0.023(4) 0.033(4) 0.026(4) -0.008(3) -0.002(3) -0.003(3) C31 0.017(3) 0.022(3) 0.026(4) -0.001(3) 0.001(3) 0.001(3) C32 0.011(3) 0.028(4) 0.024(4) -0.005(3) -0.002(3) 0.000(3) C33 0.019(3) 0.023(3) 0.028(4) -0.003(3) -0.005(3) 0.003(3) C34 0.025(4) 0.049(5) 0.030(4) -0.017(4) 0.000(3) 0.008(3) C35 0.016(4) 0.058(5) 0.025(4) -0.002(4) -0.001(3) -0.004(3) C36 0.017(4) 0.039(4) 0.021(4) 0.004(3) -0.004(3) -0.004(3) C37 0.012(3) 0.024(3) 0.028(4) 0.004(3) -0.004(3) -0.002(3) C38 0.013(3) 0.020(3) 0.024(4) -0.003(3) 0.005(3) 0.002(3) C39 0.019(4) 0.023(4) 0.028(4) -0.003(3) 0.004(3) 0.002(3) C40 0.022(4) 0.030(4) 0.046(5) -0.009(4) 0.005(3) 0.003(3) C41 0.023(4) 0.021(4) 0.046(5) -0.001(3) 0.009(3) 0.003(3) C42 0.021(4) 0.029(4) 0.031(4) 0.008(3) -0.001(3) 0.007(3) C43 0.019(4) 0.029(4) 0.026(4) 0.002(3) 0.001(3) 0.000(3) C44 0.018(3) 0.020(3) 0.021(3) -0.005(3) -0.002(3) 0.000(3) C45 0.021(4) 0.026(4) 0.022(4) -0.002(3) 0.006(3) 0.001(3) C46 0.029(4) 0.045(5) 0.030(4) -0.010(4) 0.007(3) -0.005(3) C47 0.024(4) 0.042(4) 0.026(4) -0.015(3) 0.004(3) 0.006(3) C48 0.032(4) 0.029(4) 0.033(4) -0.013(3) -0.002(3) 0.000(3) C49 0.019(3) 0.024(3) 0.023(4) -0.006(3) 0.002(3) -0.001(3) C50 0.055(7) 0.050(6) 0.116(10) -0.028(6) 0.018(7) 0.000(5) C51 0.040(5) 0.029(4) 0.077(7) -0.009(5) -0.011(5) 0.000(4) C52 0.051(6) 0.043(5) 0.064(6) -0.024(5) 0.005(5) -0.005(4) C53 0.055(6) 0.041(5) 0.071(7) -0.020(5) -0.002(5) -0.015(4) C54 0.042(5) 0.049(5) 0.054(6) -0.017(5) -0.004(4) -0.006(4) C55 0.057(6) 0.058(6) 0.054(6) -0.014(5) -0.026(5) 0.006(5) C56 0.040(5) 0.041(5) 0.066(6) -0.010(5) -0.015(5) 0.001(4) C57 0.032(4) 0.047(5) 0.029(4) -0.008(4) -0.006(3) -0.007(4) C58 0.029(4) 0.036(4) 0.030(4) -0.006(3) -0.012(3) 0.005(3) C59 0.031(4) 0.045(5) 0.038(5) -0.010(4) -0.011(4) 0.000(4) C60 0.033(5) 0.037(5) 0.063(6) -0.028(4) -0.011(4) 0.010(4) C61 0.023(4) 0.052(5) 0.055(6) -0.020(4) 0.001(4) 0.004(4) C62 0.027(4) 0.035(4) 0.044(5) -0.008(4) -0.008(4) -0.004(3) C63 0.027(4) 0.032(4) 0.027(4) -0.010(3) -0.010(3) 0.005(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 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' P P 0.1023 0.0942 '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 C1 Ni1 P2 88.29(19) C1 Ni1 P1 172.02(19) P2 Ni1 P1 99.51(6) C1 Ni1 Br1 86.23(18) P2 Ni1 Br1 174.43(6) P1 Ni1 Br1 85.99(5) C21 Fe1 C16 107.4(3) C21 Fe1 C25 41.7(3) C16 Fe1 C25 109.7(3) C21 Fe1 C17 110.0(3) C16 Fe1 C17 41.2(3) C25 Fe1 C17 139.4(3) C21 Fe1 C20 136.6(3) C16 Fe1 C20 41.5(3) C25 Fe1 C20 110.2(3) C17 Fe1 C20 68.5(3) C21 Fe1 C22 41.6(2) C16 Fe1 C22 136.4(3) C25 Fe1 C22 69.2(3) C17 Fe1 C22 110.5(3) C20 Fe1 C22 177.8(3) C21 Fe1 C24 69.1(3) C16 Fe1 C24 140.0(3) C25 Fe1 C24 40.6(3) C17 Fe1 C24 178.6(3) C20 Fe1 C24 112.9(3) C22 Fe1 C24 68.1(3) C21 Fe1 C18 140.0(3) C16 Fe1 C18 69.0(2) C25 Fe1 C18 178.0(3) C17 Fe1 C18 40.5(3) C20 Fe1 C18 67.8(3) C22 Fe1 C18 112.8(3) C24 Fe1 C18 139.6(3) C21 Fe1 C19 176.6(3) C16 Fe1 C19 69.2(3) C25 Fe1 C19 138.5(3) C17 Fe1 C19 67.7(3) C20 Fe1 C19 40.5(3) C22 Fe1 C19 141.3(3) C24 Fe1 C19 113.2(3) C18 Fe1 C19 39.8(3) C21 Fe1 C23 68.6(3) C16 Fe1 C23 176.0(3) C25 Fe1 C23 68.2(3) C17 Fe1 C23 138.4(3) C20 Fe1 C23 142.1(3) C22 Fe1 C23 39.9(3) C24 Fe1 C23 40.3(3) C18 Fe1 C23 113.2(3) C19 Fe1 C23 114.8(3) C16 P1 C32 98.0(3) C16 P1 C26 100.2(3) C32 P1 C26 107.7(3) C16 P1 Ni1 125.4(2) C32 P1 Ni1 110.6(2) C26 P1 Ni1 112.9(2) C21 P2 C44 104.1(3) C21 P2 C38 99.4(3) C44 P2 C38 101.3(3) C21 P2 Ni1 114.6(2) C44 P2 Ni1 112.4(2) C38 P2 Ni1 122.6(2) C6 C1 C2 119.7(6) C6 C1 Ni1 120.7(5) C2 C1 Ni1 119.5(5) C1 C2 C3 119.0(6) C1 C2 C7 121.4(6) C3 C2 C7 119.6(6) C4 C3 C2 122.7(6) C4 C3 H3 118.7 C2 C3 H3 118.7 C3 C4 C5 117.0(6) C3 C4 C10 124.1(6) C5 C4 C10 118.9(6) C6 C5 C4 121.5(6) C6 C5 H5 119.2 C4 C5 H5 119.2 C1 C6 C5 120.0(6) C1 C6 C13 121.7(6) C5 C6 C13 118.1(6) C2 C7 C9 114.8(6) C2 C7 C8 110.6(5) C9 C7 C8 109.4(6) C2 C7 H7 107.2 C9 C7 H7 107.2 C8 C7 H7 107.2 C7 C8 H8A 109.5 C7 C8 H8B 109.5 H8A C8 H8B 109.5 C7 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C7 C9 H9A 109.5 C7 C9 H9B 109.5 H9A C9 H9B 109.5 C7 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C4 C10 C11 114.4(6) C4 C10 C12 109.4(6) C11 C10 C12 109.8(6) C4 C10 H10 107.7 C11 C10 H10 107.7 C12 C10 H10 107.7 C10 C11 H11A 109.5 C10 C11 H11B 109.5 H11A C11 H11B 109.5 C10 C11 H11C 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 C10 C12 H12A 109.5 C10 C12 H12B 109.5 H12A C12 H12B 109.5 C10 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C14 C13 C6 111.1(6) C14 C13 C15 110.2(6) C6 C13 C15 114.5(6) C14 C13 H13 106.9 C6 C13 H13 106.9 C15 C13 H13 106.9 C13 C14 H14A 109.5 C13 C14 H14B 109.5 H14A C14 H14B 109.5 C13 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C13 C15 H15A 109.5 C13 C15 H15B 109.5 H15A C15 H15B 109.5 C13 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C17 C16 C20 106.3(6) C17 C16 P1 128.0(5) C20 C16 P1 125.6(5) C17 C16 Fe1 70.1(4) C20 C16 Fe1 70.0(4) P1 C16 Fe1 121.6(3) C18 C17 C16 108.8(6) C18 C17 Fe1 70.7(4) C16 C17 Fe1 68.8(4) C18 C17 H17 125.6 C16 C17 H17 125.6 Fe1 C17 H17 126.5 C19 C18 C17 108.6(6) C19 C18 Fe1 70.7(4) C17 C18 Fe1 68.9(4) C19 C18 H18 125.7 C17 C18 H18 125.7 Fe1 C18 H18 126.3 C18 C19 C20 107.8(6) C18 C19 Fe1 69.6(4) C20 C19 Fe1 68.5(3) C18 C19 H19 126.1 C20 C19 H19 126.1 Fe1 C19 H19 127.5 C19 C20 C16 108.4(6) C19 C20 Fe1 71.0(4) C16 C20 Fe1 68.4(4) C19 C20 H20 125.8 C16 C20 H20 125.8 Fe1 C20 H20 126.3 C25 C21 C22 106.8(6) C25 C21 P2 124.7(5) C22 C21 P2 128.5(5) C25 C21 Fe1 69.4(3) C22 C21 Fe1 70.2(3) P2 C21 Fe1 127.5(3) C23 C22 C21 108.4(6) C23 C22 Fe1 71.5(4) C21 C22 Fe1 68.2(4) C23 C22 H22 125.8 C21 C22 H22 125.8 Fe1 C22 H22 126.1 C22 C23 C24 108.4(6) C22 C23 Fe1 68.6(4) C24 C23 Fe1 69.1(4) C22 C23 H23 125.8 C24 C23 H23 125.8 Fe1 C23 H23 128.1 C25 C24 C23 108.0(6) C25 C24 Fe1 68.2(4) C23 C24 Fe1 70.6(4) C25 C24 H24 126.0 C23 C24 H24 126.0 Fe1 C24 H24 126.8 C24 C25 C21 108.4(6) C24 C25 Fe1 71.2(4) C21 C25 Fe1 69.0(4) C24 C25 H25 125.8 C21 C25 H25 125.8 Fe1 C25 H25 125.6 C31 C26 C27 118.9(6) C31 C26 P1 121.2(5) C27 C26 P1 119.9(5) C28 C27 C26 120.3(6) C28 C27 H27 119.9 C26 C27 H27 119.9 C27 C28 C29 120.4(7) C27 C28 H28 119.8 C29 C28 H28 119.8 C30 C29 C28 120.1(7) C30 C29 H29 119.9 C28 C29 H29 119.9 C29 C30 C31 119.4(7) C29 C30 H30 120.3 C31 C30 H30 120.3 C26 C31 C30 120.9(6) C26 C31 H31 119.6 C30 C31 H31 119.6 C33 C32 C37 119.9(6) C33 C32 P1 117.4(5) C37 C32 P1 122.4(5) C32 C33 C34 120.0(7) C32 C33 H33 120.0 C34 C33 H33 120.0 C35 C34 C33 120.6(7) C35 C34 H34 119.7 C33 C34 H34 119.7 C34 C35 C36 119.8(7) C34 C35 H35 120.1 C36 C35 H35 120.1 C35 C36 C37 120.3(7) C35 C36 H36 119.8 C37 C36 H36 119.8 C32 C37 C36 119.4(7) C32 C37 H37 120.3 C36 C37 H37 120.3 C39 C38 C43 118.8(6) C39 C38 P2 120.6(5) C43 C38 P2 120.6(5) C38 C39 C40 121.4(7) C38 C39 H39 119.3 C40 C39 H39 119.3 C41 C40 C39 119.3(7) C41 C40 H40 120.4 C39 C40 H40 120.4 C42 C41 C40 119.6(7) C42 C41 H41 120.2 C40 C41 H41 120.2 C41 C42 C43 120.1(7) C41 C42 H42 120.0 C43 C42 H42 120.0 C38 C43 C42 120.9(7) C38 C43 H43 119.6 C42 C43 H43 119.6 C49 C44 C45 119.3(6) C49 C44 P2 119.2(5) C45 C44 P2 121.4(5) C46 C45 C44 119.3(7) C46 C45 H45 120.3 C44 C45 H45 120.3 C47 C46 C45 121.3(7) C47 C46 H46 119.3 C45 C46 H46 119.3 C46 C47 C48 120.0(7) C46 C47 H47 120.0 C48 C47 H47 120.0 C49 C48 C47 120.0(7) C49 C48 H48 120.0 C47 C48 H48 120.0 C48 C49 C44 120.1(6) C48 C49 H49 120.0 C44 C49 H49 120.0 C51 C50 H50A 109.5 C51 C50 H50B 109.5 H50A C50 H50B 109.5 C51 C50 H50C 109.5 H50A C50 H50C 109.5 H50B C50 H50C 109.5 C56 C51 C52 116.7(9) C56 C51 C50 121.7(9) C52 C51 C50 121.5(10) C53 C52 C51 120.7(9) C53 C52 H52 119.6 C51 C52 H52 119.6 C52 C53 C54 122.1(9) C52 C53 H53 118.9 C54 C53 H53 118.9 C55 C54 C53 117.7(9) C55 C54 H54 121.2 C53 C54 H54 121.2 C54 C55 C56 119.0(9) C54 C55 H55 120.5 C56 C55 H55 120.5 C51 C56 C55 123.7(9) C51 C56 H56 118.2 C55 C56 H56 118.2 C58 C57 H57A 109.5 C58 C57 H57B 109.5 H57A C57 H57B 109.5 C58 C57 H57C 109.5 H57A C57 H57C 109.5 H57B C57 H57C 109.5 C63 C58 C59 118.0(7) C63 C58 C57 121.0(7) C59 C58 C57 120.9(7) C60 C59 C58 121.1(8) C60 C59 H59 119.5 C58 C59 H59 119.5 C59 C60 C61 119.5(7) C59 C60 H60 120.2 C61 C60 H60 120.2 C62 C61 C60 119.4(8) C62 C61 H61 120.3 C60 C61 H61 120.3 C61 C62 C63 120.6(7) C61 C62 H62 119.7 C63 C62 H62 119.7 C58 C63 C62 121.3(7) C58 C63 H63 119.4 C62 C63 H63 119.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 Ni1 2.3509(10) Ni1 C1 1.956(6) Ni1 P2 2.1712(17) Ni1 P1 2.3006(18) Fe1 C21 2.014(6) Fe1 C16 2.019(6) Fe1 C25 2.020(6) Fe1 C17 2.036(6) Fe1 C20 2.040(6) Fe1 C22 2.041(6) Fe1 C24 2.059(7) Fe1 C18 2.059(7) Fe1 C19 2.074(6) Fe1 C23 2.079(7) P1 C16 1.826(6) P1 C32 1.838(7) P1 C26 1.853(7) P2 C21 1.805(6) P2 C44 1.836(7) P2 C38 1.840(6) C1 C6 1.384(9) C1 C2 1.399(9) C2 C3 1.402(9) C2 C7 1.519(9) C3 C4 1.376(9) C3 H3 0.9500 C4 C5 1.410(10) C4 C10 1.512(9) C5 C6 1.395(9) C5 H5 0.9500 C6 C13 1.529(9) C7 C9 1.541(9) C7 C8 1.544(10) C7 H7 1.0000 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 C11 1.519(10) C10 C12 1.547(10) C10 H10 1.0000 C11 H11A 0.9800 C11 H11B 0.9800 C11 H11C 0.9800 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13 C14 1.528(10) C13 C15 1.530(10) C13 H13 1.0000 C14 H14A 0.9800 C14 H14B 0.9800 C14 H14C 0.9800 C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C16 C17 1.426(9) C16 C20 1.440(9) C17 C18 1.416(9) C17 H17 0.9500 C18 C19 1.406(10) C18 H18 0.9500 C19 C20 1.424(9) C19 H19 0.9500 C20 H20 0.9500 C21 C25 1.435(9) C21 C22 1.440(9) C22 C23 1.406(10) C22 H22 0.9500 C23 C24 1.426(11) C23 H23 0.9500 C24 C25 1.416(10) C24 H24 0.9500 C25 H25 0.9500 C26 C31 1.388(9) C26 C27 1.400(9) C27 C28 1.382(10) C27 H27 0.9500 C28 C29 1.391(10) C28 H28 0.9500 C29 C30 1.382(10) C29 H29 0.9500 C30 C31 1.400(10) C30 H30 0.9500 C31 H31 0.9500 C32 C33 1.390(9) C32 C37 1.396(9) C33 C34 1.394(10) C33 H33 0.9500 C34 C35 1.379(11) C34 H34 0.9500 C35 C36 1.391(11) C35 H35 0.9500 C36 C37 1.402(10) C36 H36 0.9500 C37 H37 0.9500 C38 C39 1.383(10) C38 C43 1.388(10) C39 C40 1.401(10) C39 H39 0.9500 C40 C41 1.395(11) C40 H40 0.9500 C41 C42 1.393(11) C41 H41 0.9500 C42 C43 1.393(10) C42 H42 0.9500 C43 H43 0.9500 C44 C49 1.398(9) C44 C45 1.403(9) C45 C46 1.392(10) C45 H45 0.9500 C46 C47 1.362(11) C46 H46 0.9500 C47 C48 1.392(10) C47 H47 0.9500 C48 C49 1.392(10) C48 H48 0.9500 C49 H49 0.9500 C50 C51 1.490(14) C50 H50A 0.9800 C50 H50B 0.9800 C50 H50C 0.9800 C51 C56 1.353(14) C51 C52 1.420(13) C52 C53 1.356(13) C52 H52 0.9500 C53 C54 1.403(13) C53 H53 0.9500 C54 C55 1.388(13) C54 H54 0.9500 C55 C56 1.402(14) C55 H55 0.9500 C56 H56 0.9500 C57 C58 1.506(11) C57 H57A 0.9800 C57 H57B 0.9800 C57 H57C 0.9800 C58 C63 1.381(10) C58 C59 1.399(11) C59 C60 1.390(12) C59 H59 0.9500 C60 C61 1.406(11) C60 H60 0.9500 C61 C62 1.365(11) C61 H61 0.9500 C62 C63 1.392(11) C62 H62 0.9500 C63 H63 0.9500 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 C6 C1 C2 C3 1.8(9) Ni1 C1 C2 C3 177.2(5) C6 C1 C2 C7 -175.7(6) Ni1 C1 C2 C7 -0.3(8) C1 C2 C3 C4 -0.8(9) C7 C2 C3 C4 176.8(6) C2 C3 C4 C5 -1.1(9) C2 C3 C4 C10 176.7(6) C3 C4 C5 C6 2.0(10) C10 C4 C5 C6 -175.9(6) C2 C1 C6 C5 -0.9(9) Ni1 C1 C6 C5 -176.3(5) C2 C1 C6 C13 174.3(6) Ni1 C1 C6 C13 -1.1(8) C4 C5 C6 C1 -1.1(10) C4 C5 C6 C13 -176.4(6) C1 C2 C7 C9 -121.8(7) C3 C2 C7 C9 60.6(8) C1 C2 C7 C8 113.7(7) C3 C2 C7 C8 -63.8(8) C3 C4 C10 C11 25.2(9) C5 C4 C10 C11 -157.1(6) C3 C4 C10 C12 -98.5(8) C5 C4 C10 C12 79.3(8) C1 C6 C13 C14 -98.7(7) C5 C6 C13 C14 76.5(8) C1 C6 C13 C15 135.7(6) C5 C6 C13 C15 -49.1(8) C32 P1 C16 C17 173.0(6) C26 P1 C16 C17 63.3(6) Ni1 P1 C16 C17 -64.5(6) C32 P1 C16 C20 -11.6(6) C26 P1 C16 C20 -121.3(6) Ni1 P1 C16 C20 110.9(5) C32 P1 C16 Fe1 -98.6(4) C26 P1 C16 Fe1 151.7(4) Ni1 P1 C16 Fe1 23.9(5) C20 C16 C17 C18 -1.5(7) P1 C16 C17 C18 174.6(5) Fe1 C16 C17 C18 59.5(4) C20 C16 C17 Fe1 -61.0(4) P1 C16 C17 Fe1 115.1(5) C16 C17 C18 C19 1.4(7) Fe1 C17 C18 C19 59.8(5) C16 C17 C18 Fe1 -58.3(4) C17 C18 C19 C20 -0.7(7) Fe1 C18 C19 C20 57.9(4) C17 C18 C19 Fe1 -58.6(4) C18 C19 C20 C16 -0.2(7) Fe1 C19 C20 C16 58.4(4) C18 C19 C20 Fe1 -58.6(4) C17 C16 C20 C19 1.0(7) P1 C16 C20 C19 -175.2(5) Fe1 C16 C20 C19 -60.0(4) C17 C16 C20 Fe1 61.0(4) P1 C16 C20 Fe1 -115.2(5) C44 P2 C21 C25 -157.0(5) C38 P2 C21 C25 98.8(5) Ni1 P2 C21 C25 -33.8(6) C44 P2 C21 C22 26.1(6) C38 P2 C21 C22 -78.1(6) Ni1 P2 C21 C22 149.4(5) C44 P2 C21 Fe1 -67.6(5) C38 P2 C21 Fe1 -171.8(4) Ni1 P2 C21 Fe1 55.7(5) C25 C21 C22 C23 -0.4(7) P2 C21 C22 C23 176.9(5) Fe1 C21 C22 C23 -60.4(4) C25 C21 C22 Fe1 60.0(4) P2 C21 C22 Fe1 -122.7(5) C21 C22 C23 C24 0.7(7) Fe1 C22 C23 C24 -57.7(5) C21 C22 C23 Fe1 58.4(4) C22 C23 C24 C25 -0.7(7) Fe1 C23 C24 C25 -58.1(5) C22 C23 C24 Fe1 57.4(5) C23 C24 C25 C21 0.4(7) Fe1 C24 C25 C21 -59.2(4) C23 C24 C25 Fe1 59.6(5) C22 C21 C25 C24 0.0(7) P2 C21 C25 C24 -177.4(5) Fe1 C21 C25 C24 60.6(4) C22 C21 C25 Fe1 -60.6(4) P2 C21 C25 Fe1 122.0(5) C16 P1 C26 C31 -147.5(5) C32 P1 C26 C31 110.6(5) Ni1 P1 C26 C31 -11.8(6) C16 P1 C26 C27 30.3(6) C32 P1 C26 C27 -71.6(6) Ni1 P1 C26 C27 166.0(5) C31 C26 C27 C28 -2.5(10) P1 C26 C27 C28 179.6(5) C26 C27 C28 C29 1.4(10) C27 C28 C29 C30 0.5(11) C28 C29 C30 C31 -1.4(11) C27 C26 C31 C30 1.6(10) P1 C26 C31 C30 179.4(5) C29 C30 C31 C26 0.3(10) C16 P1 C32 C33 104.2(5) C26 P1 C32 C33 -152.3(5) Ni1 P1 C32 C33 -28.5(6) C16 P1 C32 C37 -70.2(6) C26 P1 C32 C37 33.3(6) Ni1 P1 C32 C37 157.1(5) C37 C32 C33 C34 0.2(10) P1 C32 C33 C34 -174.4(5) C32 C33 C34 C35 -0.5(11) C33 C34 C35 C36 0.2(11) C34 C35 C36 C37 0.5(11) C33 C32 C37 C36 0.4(10) P1 C32 C37 C36 174.7(5) C35 C36 C37 C32 -0.8(10) C21 P2 C38 C39 -10.4(6) C44 P2 C38 C39 -116.9(6) Ni1 P2 C38 C39 117.0(5) C21 P2 C38 C43 166.4(5) C44 P2 C38 C43 59.9(6) Ni1 P2 C38 C43 -66.2(6) C43 C38 C39 C40 0.6(10) P2 C38 C39 C40 177.5(5) C38 C39 C40 C41 -0.1(10) C39 C40 C41 C42 -0.6(11) C40 C41 C42 C43 0.8(11) C39 C38 C43 C42 -0.5(10) P2 C38 C43 C42 -177.3(5) C41 C42 C43 C38 -0.2(11) C21 P2 C44 C49 108.3(6) C38 P2 C44 C49 -148.9(5) Ni1 P2 C44 C49 -16.3(6) C21 P2 C44 C45 -67.6(6) C38 P2 C44 C45 35.2(6) Ni1 P2 C44 C45 167.7(5) C49 C44 C45 C46 -1.0(10) P2 C44 C45 C46 174.9(6) C44 C45 C46 C47 1.1(12) C45 C46 C47 C48 -1.0(12) C46 C47 C48 C49 0.8(12) C47 C48 C49 C44 -0.6(11) C45 C44 C49 C48 0.8(10) P2 C44 C49 C48 -175.2(5) C56 C51 C52 C53 1.2(14) C50 C51 C52 C53 176.6(9) C51 C52 C53 C54 -1.3(16) C52 C53 C54 C55 -0.4(15) C53 C54 C55 C56 2.1(14) C52 C51 C56 C55 0.5(14) C50 C51 C56 C55 -174.9(9) C54 C55 C56 C51 -2.2(15) C63 C58 C59 C60 0.0(11) C57 C58 C59 C60 179.5(7) C58 C59 C60 C61 -1.4(13) C59 C60 C61 C62 1.2(13) C60 C61 C62 C63 0.2(13) C59 C58 C63 C62 1.5(11) C57 C58 C63 C62 -178.0(7) C61 C62 C63 C58 -1.7(12)