#------------------------------------------------------------------------------ #$Date: 2019-11-10 15:31:09 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225951 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515851.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_4515851 loop_ _publ_author_name 'Chapovetsky, Alon' 'Welborn, Matthew' 'Luna, John M.' 'Haiges, Ralf' 'Miller, 3rd, Thomas F' 'Marinescu, Smaranda C.' _publ_section_title ; Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction. ; _journal_issue 3 _journal_name_full 'ACS central science' _journal_page_first 397 _journal_page_last 404 _journal_paper_doi 10.1021/acscentsci.7b00607 _journal_volume 4 _journal_year 2018 _chemical_formula_moiety 'C26 H28 B Co F4 N8 O, B F4' _chemical_formula_sum 'C26 H28 B2 Co F8 N8 O' _chemical_formula_weight 701.11 _chemical_name_common Alon091216 _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 mixed _cell_angle_alpha 84.499(5) _cell_angle_beta 89.722(5) _cell_angle_gamma 77.529(5) _cell_formula_units_Z 2 _cell_length_a 10.1224(7) _cell_length_b 11.5342(8) _cell_length_c 12.3686(8) _cell_measurement_reflns_used 8028 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 67.6475 _cell_measurement_theta_min 3.5905 _cell_volume 1403.33(17) _computing_cell_refinement 'APEX3 v2016.1-0 (Bruker AXS, 2016)' _computing_data_collection 'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012' _computing_data_reduction 'SAINT V8.37A (Bruker AXS, 2013)' _computing_molecular_graphics 'shelXle (C.B. Huebschle, rev 758)' _computing_publication_material 'SHELXTL XL 2014/7 (Bruker AXS, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXTL XT 2014/4 (Bruker AXS, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device_type 'Bruker APEX II CCD' _diffrn_measurement_method 'omega- and phi-scans' _diffrn_radiation_monochromator 'multi-layer optics' _diffrn_radiation_type 'CuK\a ' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0695 _diffrn_reflns_av_unetI/netI 0.0427 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 31703 _diffrn_reflns_theta_full 68.32 _diffrn_reflns_theta_max 68.32 _diffrn_reflns_theta_min 3.59 _diffrn_source 'IuS microsource' _exptl_absorpt_coefficient_mu 5.631 _exptl_absorpt_correction_T_max 0.383 _exptl_absorpt_correction_T_min 0.252 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5 (Bruker AXS, 2014)' _exptl_crystal_colour 'clear light orange' _exptl_crystal_density_diffrn 1.659 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 714 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.055 _refine_diff_density_min -0.801 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 449 _refine_ls_number_reflns 5006 _refine_ls_number_restraints 13 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0858 _refine_ls_R_factor_gt 0.0698 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+3.0075P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1861 _refine_ls_wR_factor_ref 0.1986 _reflns_number_gt 4058 _reflns_number_total 5006 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00607_si_005.cif _cod_data_source_block Alon091216 _cod_database_code 4515851 _shelx_res_file ; final.res created by SHELXL-2014/7 TITL second in P-1 CELL 1.54178 10.12240 11.53420 12.36860 84.4991 89.7223 77.5288 ZERR 2.00 0.00070 0.00080 0.00080 0.0050 0.0051 0.0052 LATT 1 SFAC C H B N F Co O UNIT 52 56 4 16 16 2 2 LIST 4 ACTA L.S. 10 BOND $H FMAP 2 PLAN 20 TEMP -173.150 EADP F1 F1' EADP F2 F2' EADP F3 F3' EADP F4 F4' EADP F5 F5' EADP F6 F6' EADP F7 F7' EADP F8 F8' DFIX 0.9 N6 H1N WGHT 0.105900 3.007500 FVAR 0.66996 0.76448 0.79521 MOLE 1 C1 1 0.337410 0.901949 0.523284 11.00000 0.03920 0.03086 = 0.03352 0.00477 -0.00690 -0.01230 C2 1 0.315366 1.010096 0.460806 11.00000 0.04139 0.03592 = 0.03922 0.00761 -0.00671 -0.01261 AFIX 43 H2 2 0.303614 1.014030 0.384286 11.00000 -1.20000 AFIX 0 C3 1 0.310640 1.112588 0.511208 11.00000 0.04894 0.03072 = 0.04250 0.01201 -0.01024 -0.01339 AFIX 43 H3 2 0.295220 1.187958 0.469493 11.00000 -1.20000 AFIX 0 C4 1 0.328186 1.105294 0.621133 11.00000 0.05169 0.02391 = 0.05143 0.00504 -0.01123 -0.01294 AFIX 43 H4 2 0.325341 1.175331 0.656511 11.00000 -1.20000 AFIX 0 C5 1 0.350309 0.994048 0.680882 11.00000 0.04340 0.02958 = 0.03663 0.00362 -0.01051 -0.01227 C6 1 0.298269 0.918850 0.862814 11.00000 0.05472 0.03422 = 0.03395 0.00211 -0.01364 -0.00688 C7 1 0.235947 0.967791 0.952865 11.00000 0.07707 0.03517 = 0.03785 -0.00152 -0.00596 -0.00245 AFIX 43 H7 2 0.246173 1.043805 0.970424 11.00000 -1.20000 AFIX 0 C8 1 0.159631 0.904860 1.015863 11.00000 0.07407 0.04355 = 0.03560 -0.00166 -0.00045 0.00610 AFIX 43 H8 2 0.115362 0.937634 1.077440 11.00000 -1.20000 AFIX 0 C9 1 0.146165 0.793212 0.990652 11.00000 0.05197 0.04565 = 0.03960 0.00567 0.00059 -0.00338 AFIX 43 H9 2 0.089020 0.750810 1.031630 11.00000 -1.20000 AFIX 0 C10 1 0.218714 0.745252 0.903713 11.00000 0.04938 0.03848 = 0.03063 0.00322 -0.00469 -0.00846 C11 1 0.343222 0.546162 0.870782 11.00000 0.05609 0.02985 = 0.02931 0.00211 -0.00363 -0.01312 C12 1 0.371423 0.431569 0.927647 11.00000 0.07254 0.04545 = 0.02650 0.00370 -0.00133 -0.03071 AFIX 43 H12 2 0.303736 0.403916 0.969839 11.00000 -1.20000 AFIX 0 C13 1 0.497830 0.360726 0.921155 11.00000 0.07061 0.02643 = 0.03047 0.00219 -0.00565 -0.00608 AFIX 43 H13 2 0.519198 0.284527 0.961441 11.00000 -1.20000 AFIX 0 C14 1 0.592980 0.398445 0.857600 11.00000 0.06340 0.02898 = 0.03136 0.00073 -0.01089 -0.00949 AFIX 43 H14 2 0.681461 0.350148 0.854381 11.00000 -1.20000 AFIX 0 C15 1 0.558263 0.510061 0.796754 11.00000 0.04892 0.02732 = 0.03471 -0.00057 -0.01358 -0.00791 C16 1 0.614766 0.585834 0.617219 11.00000 0.04319 0.02420 = 0.04858 0.00199 -0.00732 -0.01520 C17 1 0.695909 0.540713 0.533872 11.00000 0.04776 0.02500 = 0.06368 -0.01135 0.00707 -0.01102 AFIX 43 H17 2 0.780799 0.487625 0.549543 11.00000 -1.20000 AFIX 0 C18 1 0.652590 0.573306 0.429719 11.00000 0.06097 0.03374 = 0.04631 -0.01009 0.00775 -0.01849 AFIX 43 H18 2 0.705248 0.540801 0.371631 11.00000 -1.20000 AFIX 0 C19 1 0.531078 0.654291 0.408571 11.00000 0.05975 0.03001 = 0.03994 -0.00325 0.00051 -0.02126 AFIX 43 H19 2 0.497739 0.675352 0.336084 11.00000 -1.20000 AFIX 0 C20 1 0.458914 0.704082 0.493572 11.00000 0.04860 0.02629 = 0.03631 0.00342 -0.00491 -0.01609 C21 1 0.417750 1.082981 0.836925 11.00000 0.08534 0.03680 = 0.04997 -0.00632 -0.02136 -0.01904 AFIX 137 H21A 2 0.488261 1.105659 0.790133 11.00000 -1.50000 H21B 2 0.454911 1.056822 0.910412 11.00000 -1.50000 H21C 2 0.341969 1.151756 0.839455 11.00000 -1.50000 AFIX 0 C22 1 0.106339 0.575881 0.921261 11.00000 0.06104 0.06282 = 0.05635 -0.00009 0.00998 -0.02728 AFIX 137 H22A 2 0.021552 0.634994 0.906274 11.00000 -1.50000 H22B 2 0.116807 0.553378 0.999687 11.00000 -1.50000 H22C 2 0.104433 0.505034 0.883942 11.00000 -1.50000 AFIX 0 C23 1 0.269829 0.805561 0.368944 11.00000 0.07795 0.05757 = 0.04420 0.00224 -0.01927 -0.02220 AFIX 137 H23A 2 0.317572 0.844253 0.311876 11.00000 -1.50000 H23B 2 0.177839 0.853177 0.374920 11.00000 -1.50000 H23C 2 0.265572 0.725641 0.350600 11.00000 -1.50000 AFIX 0 CO1 6 0.389793 0.737830 0.716925 11.00000 0.04213 0.02323 = 0.02802 0.00520 -0.00630 -0.01148 N1 4 0.355231 0.892461 0.633053 11.00000 0.03735 0.02411 = 0.03085 0.00261 -0.00419 -0.00919 N2 4 0.369779 0.984756 0.792962 11.00000 0.06262 0.03019 = 0.03585 0.00018 -0.00994 -0.01590 N3 4 0.292890 0.808178 0.838609 11.00000 0.04902 0.02772 = 0.03058 0.00105 -0.00726 -0.00825 N4 4 0.219683 0.626792 0.882420 11.00000 0.05551 0.04456 = 0.03647 -0.00103 0.00373 -0.02389 N5 4 0.434881 0.583781 0.804557 11.00000 0.05029 0.02884 = 0.02593 0.00275 -0.00583 -0.01747 N6 4 0.649388 0.542425 0.723841 11.00000 0.04335 0.03237 = 0.05021 0.00809 -0.01146 -0.01012 H1N 2 0.739540 0.502382 0.752027 11.00000 -1.20000 N7 4 0.496958 0.669349 0.599200 11.00000 0.03923 0.02325 = 0.03994 0.00357 -0.00638 -0.01164 N8 4 0.344090 0.795778 0.475254 11.00000 0.05333 0.03472 = 0.02725 0.00454 -0.00646 -0.01379 MOLE 2 B1 3 0.692030 0.814401 0.835340 11.00000 0.04543 0.04159 = 0.03085 -0.00612 -0.00164 -0.00772 PART 1 F1 5 0.614106 0.793654 0.750804 21.00000 0.05971 0.03870 = 0.03435 -0.00495 -0.01284 -0.00880 F2 5 0.611817 0.828128 0.928153 21.00000 0.06029 0.04816 = 0.02903 0.00065 0.00276 -0.01712 F3 5 0.797384 0.713446 0.860966 21.00000 0.05626 0.07310 = 0.04822 -0.00013 -0.00971 0.00965 F4 5 0.741059 0.915645 0.810272 21.00000 0.08090 0.07146 = 0.04004 -0.00504 0.01068 -0.04961 PART 2 SAME F1 > F4 F1' 5 0.566351 0.785806 0.835022 -21.00000 0.05971 0.03870 = 0.03435 -0.00495 -0.01284 -0.00880 F2' 5 0.764585 0.772438 0.921428 -21.00000 0.06029 0.04816 = 0.02903 0.00065 0.00276 -0.01712 F3' 5 0.753748 0.778530 0.733884 -21.00000 0.05626 0.07310 = 0.04822 -0.00013 -0.00971 0.00965 F4' 5 0.669357 0.940617 0.821269 -21.00000 0.08090 0.07146 = 0.04004 -0.00504 0.01068 -0.04961 MOLE 3 PART 0 B2 3 0.026403 0.301058 0.738434 11.00000 0.06340 0.05867 = 0.05601 0.00173 0.00994 -0.02194 PART 3 F5 5 0.142754 0.335359 0.759144 31.00000 0.07710 0.08039 = 0.09647 -0.01782 -0.01503 -0.02207 F6 5 0.001771 0.322822 0.628262 31.00000 0.11046 0.10200 = 0.05720 0.00550 -0.00293 -0.01484 F7 5 0.027803 0.188243 0.774670 31.00000 0.13801 0.06158 = 0.05906 0.01329 0.01271 -0.03666 F8 5 -0.089497 0.381540 0.779468 31.00000 0.06034 0.06880 = 0.05828 0.01117 0.01274 -0.00539 MOLE 4 PART 4 SAME F5 > F8 F5' 5 0.114481 0.344373 0.675804 -31.00000 0.07710 0.08039 = 0.09647 -0.01782 -0.01503 -0.02207 F6' 5 -0.105519 0.363919 0.704692 -31.00000 0.11046 0.10200 = 0.05720 0.00550 -0.00293 -0.01484 F7' 5 0.031128 0.188270 0.725861 -31.00000 0.13801 0.06158 = 0.05906 0.01329 0.01271 -0.03666 F8' 5 0.029758 0.336388 0.842889 -31.00000 0.06034 0.06880 = 0.05828 0.01117 0.01274 -0.00539 PART 0 O1 7 0.208198 0.685590 0.653406 11.00000 0.03860 0.03697 = 0.04068 -0.00028 -0.00417 -0.00823 C24 1 0.088382 0.723039 0.640564 11.00000 0.04240 0.05713 = 0.04972 0.00165 -0.00427 -0.01644 C25 1 -0.009328 0.647206 0.622762 11.00000 0.05018 0.05772 = 0.10729 -0.01623 -0.01122 -0.01625 AFIX 137 H25A 2 -0.043638 0.663721 0.547660 11.00000 -1.50000 H25B 2 -0.084919 0.664904 0.672675 11.00000 -1.50000 H25C 2 0.036078 0.562939 0.636200 11.00000 -1.50000 AFIX 0 C26 1 0.026787 0.855154 0.646943 11.00000 0.05207 0.05263 = 0.09926 0.00184 -0.00866 -0.00941 AFIX 137 H26A 2 -0.022339 0.888594 0.579046 11.00000 -1.50000 H26B 2 0.098986 0.897534 0.658119 11.00000 -1.50000 H26C 2 -0.035838 0.864167 0.707760 11.00000 -1.50000 AFIX 0 HKLF 4 REM second in P-1 REM R1 = 0.0698 for 4058 Fo > 4sig(Fo) and 0.0858 for all 5006 data REM 449 parameters refined using 13 restraints END WGHT 0.1067 3.1618 REM Highest difference peak 1.055, deepest hole -0.801, 1-sigma level 0.085 Q1 1 0.2497 0.8574 0.2684 11.00000 0.05 1.05 Q2 1 0.0878 0.2760 0.8496 11.00000 0.05 0.90 Q3 1 0.7778 0.4902 0.7754 11.00000 0.05 0.80 Q4 1 0.1426 0.1560 0.7853 11.00000 0.05 0.58 Q5 1 0.2871 0.7501 0.7116 11.00000 0.05 0.56 Q6 1 0.8023 0.7550 0.7545 11.00000 0.05 0.52 Q7 1 -0.0546 0.2588 0.6807 11.00000 0.05 0.49 Q8 1 0.2391 0.3116 0.7541 11.00000 0.05 0.49 Q9 1 0.7109 0.7973 0.7158 11.00000 0.05 0.47 Q10 1 0.0199 0.3712 0.8221 11.00000 0.05 0.44 Q11 1 0.2764 0.4565 0.9196 11.00000 0.05 0.40 Q12 1 0.5011 0.7265 0.7351 11.00000 0.05 0.39 Q13 1 0.0096 0.6791 0.5567 11.00000 0.05 0.36 Q14 1 0.5753 0.7396 0.7975 11.00000 0.05 0.33 Q15 1 0.5028 0.4158 0.8742 11.00000 0.05 0.33 Q16 1 0.4100 0.3667 0.9134 11.00000 0.05 0.32 Q17 1 0.7855 0.8167 0.8380 11.00000 0.05 0.30 Q18 1 0.4755 0.6612 0.6575 11.00000 0.05 0.30 Q19 1 -0.0913 0.2370 0.7789 11.00000 0.05 0.29 Q20 1 0.1987 0.6141 0.8267 11.00000 0.05 0.28 ; _shelx_res_checksum 83827 _shelx_hkl_file ; -1 0 0 5954.98 268.473 13 -1 0 0 5030.61 267.304 13 -1 0 0 5728.52 267.974 6 1 0 0 5785.92 268.412 13 1 0 0 5216.74 267.864 13 1 0 0 5625.41 267.514 6 -2 0 0 364.864 18.9571 6 -2 0 0 374.505 19.8922 13 -2 0 0 369.552 19.7772 13 2 0 0 366.212 18.7460 6 2 0 0 345.651 19.7246 13 2 0 0 348.645 19.4816 13 -3 0 0 5651.17 264.024 13 -3 0 0 5706.65 262.746 6 -3 0 0 5401.62 264.003 13 3 0 0 5531.57 262.647 6 3 0 0 5407.46 263.942 13 3 0 0 4981.87 263.618 13 -4 0 0 702.958 36.7238 4 -4 0 0 765.970 38.6787 13 -4 0 0 700.265 35.8012 6 4 0 0 698.853 36.7058 1 4 0 0 669.250 36.7614 10 4 0 0 666.678 37.9808 13 4 0 0 742.197 35.9695 6 4 0 0 714.839 38.1398 7 -5 0 0 401.700 25.3600 13 -5 0 0 384.793 22.6878 4 5 0 0 414.016 25.5313 7 5 0 0 354.703 20.9532 11 5 0 0 360.120 22.4625 10 5 0 0 358.803 21.0450 8 5 0 0 375.349 21.1676 1 5 0 0 358.628 22.1775 9 -6 0 0 103.499 12.4160 4 6 0 0 121.783 17.8157 7 6 0 0 74.7569 11.0988 1 6 0 0 70.0199 8.97515 8 6 0 0 71.1749 10.4571 10 6 0 0 104.902 10.4762 11 6 0 0 79.1133 11.4619 9 -7 0 0 154.875 18.9730 4 7 0 0 127.142 14.2079 8 7 0 0 155.637 22.1659 7 7 0 0 145.067 15.1090 11 7 0 0 145.476 14.1171 20 7 0 0 100.576 12.3718 15 7 0 0 129.499 15.1172 10 -8 0 0 120.832 14.8996 20 -8 0 0 151.089 18.7636 4 -8 0 0 92.7169 14.3685 11 8 0 0 131.783 12.8707 22 8 0 0 104.993 20.4462 7 8 0 0 142.691 16.9468 10 8 0 0 154.273 15.8425 20 8 0 0 127.102 11.5522 15 8 0 0 112.644 14.8565 17 8 0 0 138.020 13.6558 24 -9 0 0 7.44454 16.1868 4 -9 0 0 18.2606 11.2362 20 9 0 0 7.88621 8.98433 15 9 0 0 -2.0642 18.5858 7 9 0 0 32.1926 10.3260 17 9 0 0 -3.7046 14.3376 10 9 0 0 18.0302 8.85953 24 9 0 0 5.56440 7.88748 22 -10 0 0 70.3823 11.7106 20 -10 0 0 71.0494 16.3094 4 10 0 0 82.3863 10.2975 15 10 0 0 59.8013 17.5396 7 10 0 0 70.6204 11.6033 17 10 0 0 74.4613 9.17852 24 10 0 0 41.2586 8.05041 22 -11 0 0 4.69812 8.15130 20 -11 0 0 5.05542 7.29835 17 11 0 0 0.12986 7.07866 15 11 -1 0 16.3568 6.49931 15 11 -1 0 8.95261 5.45455 22 -11 1 0 8.29790 7.37357 20 -11 1 0 14.0655 6.69797 17 10 -1 0 5.40870 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2 7.45153 11.7683 18 7 5 -2 21.8872 18.1217 7 7 5 -2 14.4208 15.6862 9 7 5 -2 23.3059 9.41045 24 -7 -5 2 29.0763 14.1365 12 -7 -5 2 27.1952 9.40085 20 -7 -5 2 25.1528 14.6257 2 -7 -5 2 0.91175 10.4010 18 -7 -5 2 30.0209 9.02143 21 6 5 -2 55.7381 15.6959 9 6 5 -2 55.4800 16.2026 7 -6 -5 2 49.2618 12.3252 12 -6 -5 2 74.8456 14.1046 2 5 5 -2 97.9818 15.9433 7 5 5 -2 94.0648 14.6146 9 -5 -5 2 135.432 15.8091 12 -5 -5 2 110.745 13.1154 5 -5 -5 2 97.3667 13.2546 2 4 5 -2 235.206 21.2262 9 4 5 -2 230.520 19.2974 7 -4 -5 2 239.513 18.3108 5 -4 -5 2 207.868 16.9709 12 -4 -5 2 233.087 17.4403 9 -4 -5 2 249.092 18.3100 2 3 5 -2 402.832 26.3348 7 -3 -5 2 386.009 23.2502 9 -3 -5 2 402.863 23.1944 2 -3 -5 2 376.936 23.5857 12 -3 -5 2 364.639 23.3138 5 2 5 -2 88.3541 10.2940 13 -2 -5 2 84.0355 12.2450 3 -2 -5 2 123.219 12.6022 7 -2 -5 2 93.4288 10.4194 9 -2 -5 2 87.0755 9.37681 2 -2 -5 2 85.4112 9.84773 12 -2 -5 2 102.080 12.4086 5 1 5 -2 627.584 32.5500 13 1 5 -2 655.942 32.5091 13 -1 -5 2 659.425 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415.813 31.9926 7 5 -4 2 490.761 31.5819 10 5 -4 2 480.284 28.6967 1 5 -4 2 454.293 27.5170 8 5 -4 2 436.531 25.9764 22 5 -4 2 414.939 25.7515 17 5 -4 2 418.325 24.3889 16 -6 4 -2 18.5618 14.1505 4 6 -4 2 24.0406 12.8945 11 6 -4 2 13.3931 7.46228 22 6 -4 2 -7.4662 11.0260 1 6 -4 2 12.1404 8.72743 20 6 -4 2 20.8775 14.7554 10 6 -4 2 8.05855 11.8821 8 6 -4 2 1.46693 17.2587 7 6 -4 2 0.92927 7.98584 15 6 -4 2 17.6959 8.39576 16 6 -4 2 15.8678 9.66165 17 -7 4 -2 56.1848 16.2584 4 7 -4 2 50.6736 9.46589 15 7 -4 2 84.8512 15.0614 11 7 -4 2 73.1084 17.6119 10 7 -4 2 56.0108 19.6019 7 7 -4 2 64.5298 9.38948 22 7 -4 2 48.5438 9.64728 16 7 -4 2 46.6594 13.7951 1 7 -4 2 45.2409 13.5481 8 7 -4 2 49.4836 11.3490 17 7 -4 2 77.3456 10.9899 20 -8 4 -2 40.3891 15.2538 11 -8 4 -2 41.8018 15.1587 4 8 -4 2 85.0560 10.1365 15 8 -4 2 66.6721 11.3163 17 8 -4 2 66.1827 10.5476 20 8 -4 2 70.6531 14.4019 8 8 -4 2 75.4339 17.5238 7 8 -4 2 74.4636 9.82562 22 8 -4 2 79.8843 10.2151 16 8 -4 2 85.9360 16.8940 10 9 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1786.69 95.5371 12 0 -5 3 1961.88 96.6498 5 1 -5 3 23.4683 5.67434 1 1 -5 3 18.6122 7.48365 9 1 -5 3 17.2463 6.34922 10 1 -5 3 19.3615 8.81537 7 1 -5 3 15.6835 6.81888 3 1 -5 3 10.5735 6.88020 5 1 -5 3 18.4001 5.42326 8 2 -5 3 36.7876 10.4821 7 2 -5 3 28.8470 7.03571 8 2 -5 3 38.7465 8.66016 9 2 -5 3 31.2759 7.26121 11 2 -5 3 29.4081 7.53693 10 2 -5 3 30.5866 7.75411 1 3 -5 3 554.174 30.4608 11 3 -5 3 531.032 30.7853 8 3 -5 3 561.836 34.3856 7 3 -5 3 564.894 32.4607 10 3 -5 3 505.704 31.1976 9 3 -5 3 550.957 32.0043 1 4 -5 3 465.616 26.3742 20 4 -5 3 493.775 28.9111 11 4 -5 3 455.998 25.8843 16 4 -5 3 473.924 31.6547 10 4 -5 3 432.742 28.8325 9 4 -5 3 423.245 32.6078 7 4 -5 3 485.645 27.2651 17 4 -5 3 494.659 30.5125 1 4 -5 3 500.698 30.1506 8 -5 5 -3 111.639 23.9269 4 5 -5 3 280.290 23.2077 11 5 -5 3 252.172 20.1860 17 5 -5 3 284.207 27.5658 10 5 -5 3 263.231 17.1065 22 5 -5 3 281.415 17.9310 16 5 -5 3 295.952 24.4142 8 5 -5 3 290.215 24.6700 1 5 -5 3 280.929 28.2988 7 5 -5 3 279.348 19.4022 20 -6 5 -3 3.49597 15.4151 4 6 -5 3 4.85414 13.6694 11 6 -5 3 24.9210 13.4781 1 6 -5 3 1.73983 8.54338 16 6 -5 3 22.2766 13.4493 8 6 -5 3 31.1638 17.4232 10 6 -5 3 19.4147 17.7448 7 6 -5 3 13.0079 10.3633 17 6 -5 3 15.4879 7.74014 22 6 -5 3 13.0723 9.65342 20 -7 5 -3 16.3364 13.9938 11 7 -5 3 8.75858 8.99266 20 7 -5 3 17.9411 8.15894 22 7 -5 3 16.4541 14.2038 8 7 -5 3 16.6071 16.8876 7 7 -5 3 22.8089 17.7223 10 7 -5 3 12.7155 8.84249 16 7 -5 3 8.71566 10.3425 17 8 -5 3 63.0842 9.93117 17 8 -5 3 68.7784 8.77276 22 8 -5 3 33.5521 8.59576 20 8 -5 3 46.9473 8.66142 16 -9 5 -3 51.9450 7.37407 20 9 -5 3 40.6523 7.85366 17 9 -5 3 54.8695 7.01575 16 9 -5 3 48.0673 6.86133 20 9 -5 3 50.8500 6.93872 22 11 4 -3 10.6043 7.31586 24 -11 -4 3 -3.4494 7.01724 20 10 4 -3 0.34748 18.4614 7 10 4 -3 20.9079 9.30370 24 -10 -4 3 24.3335 10.4797 20 9 4 -3 20.9046 9.65764 21 9 4 -3 -0.4680 10.1558 24 9 4 -3 20.7210 21.6318 7 -9 -4 3 34.3725 11.5085 18 -9 -4 3 22.4439 12.0298 20 8 4 -3 -1.2171 20.0254 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330.197 20.7483 11 3 -4 4 333.261 23.2772 10 3 -4 4 360.192 22.1778 8 -4 4 -4 138.421 14.8882 1 4 -4 4 152.688 14.1699 11 4 -4 4 123.484 15.4646 8 4 -4 4 137.051 16.8637 9 4 -4 4 146.249 17.7530 10 4 -4 4 139.307 17.5134 1 4 -4 4 141.232 19.3200 7 -5 4 -4 147.792 16.8418 1 -5 4 -4 163.601 18.8177 11 5 -4 4 153.242 16.8046 18 5 -4 4 135.586 21.9230 7 5 -4 4 165.398 19.2408 10 5 -4 4 159.031 15.7592 20 5 -4 4 147.113 16.4539 17 5 -4 4 155.471 18.0405 8 5 -4 4 187.617 17.0034 11 5 -4 4 146.101 18.1460 9 5 -4 4 118.821 13.2656 22 5 -4 4 145.726 13.7820 16 5 -4 4 162.808 20.0456 1 -6 4 -4 48.9487 14.3851 11 -6 4 -4 24.4434 14.3799 1 6 -4 4 15.7542 10.3198 17 6 -4 4 41.1715 16.7324 9 6 -4 4 25.8203 9.16341 16 6 -4 4 32.1896 9.50617 18 6 -4 4 31.7414 13.6661 1 6 -4 4 21.2755 13.4661 8 6 -4 4 13.3661 17.7059 7 6 -4 4 4.75702 15.4105 10 6 -4 4 24.7770 10.4209 20 6 -4 4 28.7267 8.09752 22 -7 4 -4 -6.7791 13.9970 11 -7 4 -4 12.8459 22.4670 1 7 -4 4 24.1272 10.3526 20 7 -4 4 19.4843 18.5809 7 7 -4 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9.45002 10 -2 -4 6 25.0860 13.7057 7 -2 -4 6 23.4234 11.1559 5 -2 -4 6 26.5568 11.0940 3 -2 -4 6 18.7272 9.34284 12 -2 -4 6 9.12733 8.85501 9 1 4 -6 67.7044 10.5763 10 -1 -4 6 92.7976 12.7090 5 -1 -4 6 84.5187 14.4898 7 -1 -4 6 64.9434 11.7827 9 -1 -4 6 79.0530 10.6193 12 -1 -4 6 101.470 15.1072 3 0 4 -6 39.8320 7.25808 8 0 -4 6 25.2850 10.0423 3 0 -4 6 46.7760 9.84992 5 0 -4 6 57.5840 10.5778 10 0 -4 6 42.6191 10.1444 9 0 -4 6 53.0077 11.9546 7 -1 4 -6 361.136 21.9280 8 -1 4 -6 328.465 22.1418 1 1 -4 6 379.840 25.9118 7 1 -4 6 342.106 27.1019 3 1 -4 6 345.569 23.7271 5 1 -4 6 380.466 25.0191 9 1 -4 6 357.911 23.2354 10 -2 4 -6 29.0479 8.92595 8 -2 4 -6 21.5738 9.26353 1 2 -4 6 29.5298 12.8464 7 2 -4 6 45.5482 9.42749 8 2 -4 6 53.7563 10.3454 1 2 -4 6 30.5783 11.0548 3 2 -4 6 42.5780 11.8805 9 2 -4 6 37.2050 10.7362 10 -3 4 -6 313.728 25.1567 1 -3 4 -6 264.132 27.0218 11 3 -4 6 415.276 26.6220 8 3 -4 6 377.536 22.0232 16 3 -4 6 358.077 26.6084 19 3 -4 6 399.881 28.1974 9 3 -4 6 397.981 26.9529 1 3 -4 6 434.042 28.5089 10 3 -4 6 403.977 22.6798 20 3 -4 6 392.082 30.5852 7 3 -4 6 376.784 23.1794 17 3 -4 6 365.758 24.5392 18 3 -4 6 406.188 32.1703 3 -4 4 -6 433.406 28.8100 11 -4 4 -6 440.543 31.9301 1 4 -4 6 451.956 36.5955 7 4 -4 6 481.422 32.1972 8 4 -4 6 435.408 33.1830 9 4 -4 6 474.767 32.1189 19 4 -4 6 434.556 32.1371 1 4 -4 6 499.018 27.4933 20 4 -4 6 436.265 28.8077 18 4 -4 6 491.401 28.0578 17 4 -4 6 483.341 27.0118 16 4 -4 6 513.304 34.8240 10 -5 4 -6 341.534 29.5833 1 -5 4 -6 377.161 27.8717 11 5 -4 6 390.180 26.7176 18 5 -4 6 364.844 35.6123 7 5 -4 6 362.449 33.8406 10 5 -4 6 371.106 25.9023 17 5 -4 6 433.975 30.3638 8 5 -4 6 346.754 29.3739 1 5 -4 6 375.975 23.2782 16 5 -4 6 331.700 32.4697 9 5 -4 6 402.895 24.8440 20 -6 4 -6 16.2546 17.7104 1 -6 4 -6 26.0174 14.6579 11 6 -4 6 24.9595 11.3502 17 6 -4 6 26.6946 19.5734 10 6 -4 6 17.8299 9.11335 16 6 -4 6 13.9730 15.3535 8 6 -4 6 10.7694 19.2543 7 6 -4 6 26.4723 7.83782 22 6 -4 6 28.1192 16.2335 1 6 -4 6 26.2974 10.6229 20 6 -4 6 16.8462 17.6605 9 6 -4 6 21.6614 10.5652 18 -7 4 -6 16.4791 12.0154 8 -7 4 -6 -0.1746 12.9147 11 7 -4 6 -6.2858 15.3192 7 7 -4 6 45.7370 9.29369 16 7 -4 6 30.3138 9.53309 20 7 -4 6 26.8649 10.4494 17 7 -4 6 14.8673 9.71437 18 7 -4 6 33.3005 16.8739 10 7 -4 6 31.5911 7.81500 22 -8 4 -6 -2.9336 7.68227 18 8 -4 6 1.42350 8.09397 17 8 -4 6 14.0123 6.65914 22 8 -4 6 14.0208 7.84205 20 8 -4 6 -1.5846 6.92885 16 9 -4 6 -0.7815 4.96540 16 9 -4 6 1.18604 5.20115 20 9 -4 6 9.74159 6.06021 17 9 -4 6 2.27173 4.66190 22 11 3 -6 9.47985 5.13615 24 -11 -3 6 9.98359 4.97413 20 10 3 -6 1.60635 7.53010 24 10 3 -6 6.47991 7.43113 21 -10 -3 6 0.58086 8.28577 20 -10 -3 6 1.36364 6.89485 17 9 3 -6 24.6746 18.6560 7 9 3 -6 5.53589 9.25732 21 9 3 -6 11.4252 8.76176 24 -9 -3 6 4.36817 10.8597 20 -9 -3 6 12.1375 16.5610 12 -9 -3 6 4.89709 9.79252 17 8 3 -6 150.920 17.7219 21 8 3 -6 141.869 18.4530 10 8 3 -6 136.950 24.5098 7 8 3 -6 143.422 14.9008 24 -8 -3 6 150.787 18.3128 20 -8 -3 6 144.941 14.9544 17 -8 -3 6 141.077 21.7799 12 7 3 -6 15.3669 20.2912 7 7 3 -6 12.4008 10.4314 21 7 3 -6 -2.7282 7.83934 24 7 3 -6 10.7572 15.1806 10 -7 -3 6 -16.949 10.8682 20 -7 -3 6 3.45262 17.0402 12 -7 -3 6 4.86553 11.3029 17 -7 -3 6 -7.0563 17.1071 2 6 3 -6 40.4132 7.89561 24 6 3 -6 31.8733 9.71131 21 6 3 -6 65.7375 20.8737 7 6 3 -6 46.6120 15.5609 10 -6 -3 6 16.9483 15.3554 12 -6 -3 6 36.0633 9.98044 20 -6 -3 6 29.8610 10.8980 17 -6 -3 6 66.5783 18.0943 2 -6 -3 6 20.0917 10.1225 14 5 3 -6 618.973 40.4079 7 5 3 -6 494.655 31.1358 21 5 3 -6 590.141 36.2756 10 -5 -3 6 507.915 33.4191 14 -5 -3 6 581.632 31.4359 17 -5 -3 6 603.395 36.6657 2 -5 -3 6 587.097 30.7811 20 -5 -3 6 579.674 36.6883 12 -5 -3 6 573.826 35.5323 5 4 3 -6 183.165 24.5700 7 4 3 -6 172.524 19.4972 10 -4 -3 6 126.647 18.3750 2 -4 -3 6 160.358 16.3575 9 -4 -3 6 158.323 19.8760 12 -4 -3 6 182.959 19.5674 5 3 3 -6 481.786 29.1153 10 3 3 -6 556.541 36.5084 7 -3 -3 6 480.282 30.4667 2 -3 -3 6 494.942 29.4866 9 -3 -3 6 537.639 31.4326 5 -3 -3 6 510.853 31.1124 12 2 3 -6 75.9871 10.1628 10 -2 -3 6 82.2992 12.5339 3 -2 -3 6 98.1968 12.1255 12 -2 -3 6 100.719 11.9532 9 -2 -3 6 108.898 14.1525 7 -2 -3 6 113.537 13.2410 5 1 3 -6 286.424 19.4251 10 1 3 -6 280.477 18.0352 1 1 3 -6 258.143 16.6899 8 -1 -3 6 281.044 20.8223 7 -1 -3 6 275.016 18.7631 9 -1 -3 6 287.131 18.9600 12 -1 -3 6 282.915 20.3589 5 -1 -3 6 287.131 22.2038 3 0 3 -6 201.193 14.6467 8 0 3 -6 210.118 14.9569 1 0 -3 6 239.160 20.1616 3 0 -3 6 220.508 17.1319 5 0 -3 6 224.091 16.4972 10 0 -3 6 224.801 16.6271 9 0 -3 6 224.580 18.1954 7 -1 3 -6 134.802 12.4775 8 -1 3 -6 120.001 12.7904 1 1 -3 6 135.340 17.2688 7 1 -3 6 140.223 13.8460 5 1 -3 6 149.808 17.4762 3 1 -3 6 126.585 15.2457 9 1 -3 6 168.491 15.1016 10 -2 3 -6 276.250 18.8560 8 -2 3 -6 266.134 18.9229 1 2 -3 6 270.763 23.7654 3 2 -3 6 269.666 20.5950 10 2 -3 6 259.970 19.9771 9 2 -3 6 279.623 18.7515 1 2 -3 6 255.465 22.8841 7 -3 3 -6 -2.7652 9.10920 1 -3 3 -6 4.65429 7.44099 11 3 -3 6 8.02940 12.1910 7 3 -3 6 2.81206 9.40267 8 3 -3 6 12.8219 10.3877 1 3 -3 6 2.02198 10.7376 10 3 -3 6 7.17704 12.2901 9 -4 3 -6 214.749 18.3242 11 -4 3 -6 196.172 20.1826 1 4 -3 6 199.382 23.5993 9 4 -3 6 214.610 18.8680 18 4 -3 6 210.734 15.4064 16 4 -3 6 197.471 23.3748 10 4 -3 6 224.953 21.6001 1 4 -3 6 178.016 21.2674 19 4 -3 6 220.602 26.8232 7 4 -3 6 215.301 16.1381 20 4 -3 6 210.079 16.9048 17 4 -3 6 220.607 21.5172 8 -5 3 -6 2005.71 101.567 11 5 -3 6 1990.22 100.258 20 5 -3 6 1982.45 100.488 17 5 -3 6 1977.01 104.914 9 5 -3 6 2099.10 101.235 18 5 -3 6 2039.08 99.1928 22 5 -3 6 2059.66 103.052 1 5 -3 6 1999.89 107.841 7 5 -3 6 2099.08 102.767 8 5 -3 6 2016.18 104.301 10 5 -3 6 2055.69 99.7057 16 5 -3 6 1939.44 103.140 19 -6 3 -6 814.299 44.9519 11 6 -3 6 757.768 43.5441 18 6 -3 6 724.923 42.8902 17 6 -3 6 847.288 40.7854 22 6 -3 6 764.539 45.7462 8 6 -3 6 817.455 41.4865 16 6 -3 6 769.165 42.3503 20 6 -3 6 812.851 49.2749 10 6 -3 6 694.075 52.3388 7 6 -3 6 763.524 46.7464 1 6 -3 6 774.391 48.6534 9 -7 3 -6 31.4539 13.8916 8 -7 3 -6 19.7560 13.9943 11 7 -3 6 2.70423 9.65946 20 7 -3 6 3.80103 7.82887 22 7 -3 6 16.5681 10.7572 18 7 -3 6 8.26066 14.3396 8 7 -3 6 6.65976 10.2352 17 7 -3 6 -3.8807 18.0170 7 7 -3 6 10.7772 9.20137 16 7 -3 6 27.7362 17.5714 9 7 -3 6 40.8534 17.7663 10 -8 3 -6 45.0524 9.75731 18 8 -3 6 32.2368 8.47934 16 8 -3 6 33.6881 9.55054 17 8 -3 6 40.3090 9.02644 20 8 -3 6 34.2301 7.70978 22 -9 3 -6 55.0612 7.09888 18 9 -3 6 45.6275 7.68885 17 9 -3 6 56.4685 6.83853 22 9 -3 6 54.4304 7.20668 16 9 -3 6 41.2373 7.56763 20 11 2 -6 17.1845 5.14687 24 10 2 -6 11.1599 7.70485 24 10 2 -6 0.95444 7.20698 21 -10 -2 6 -0.1285 8.07020 20 -10 -2 6 9.08331 7.97201 17 9 2 -6 2.21489 16.2586 7 9 2 -6 0.76191 8.97797 24 9 2 -6 5.50246 9.07024 21 9 2 -6 -6.3213 13.4943 10 -9 -2 6 -5.6696 10.6402 17 -9 -2 6 5.04188 10.2093 20 8 2 -6 28.5957 10.6141 21 8 2 -6 -12.054 18.1410 7 8 2 -6 9.69876 8.49256 24 8 2 -6 6.22527 15.6612 10 -8 -2 6 8.82045 18.0892 12 -8 -2 6 3.06387 11.6354 20 -8 -2 6 2.12197 12.0114 17 -8 -2 6 7.57372 21.3403 2 7 2 -6 2.98588 16.0844 10 7 2 -6 20.7379 19.4581 7 7 2 -6 12.2500 7.82408 24 7 2 -6 17.8250 10.3059 21 -7 -2 6 -15.705 11.6336 17 -7 -2 6 24.3789 17.7035 12 -7 -2 6 11.4418 10.9955 20 -7 -2 6 -6.0541 17.7529 2 6 2 -6 110.309 11.5478 21 6 2 -6 78.8000 9.52320 24 6 2 -6 110.919 21.4791 7 6 2 -6 89.2416 16.7593 10 -6 -2 6 81.1086 11.6002 20 -6 -2 6 86.4615 17.8957 12 -6 -2 6 95.2641 12.6033 17 -6 -2 6 118.521 19.5918 2 5 2 -6 98.9291 18.1426 7 5 2 -6 131.573 16.2622 10 -5 -2 6 183.162 19.0262 12 -5 -2 6 149.568 18.8852 5 -5 -2 6 178.542 20.2717 2 4 2 -6 31.2932 15.2431 7 4 2 -6 36.6951 11.6202 10 -4 -2 6 35.8631 11.7723 12 -4 -2 6 30.4350 11.5096 5 -4 -2 6 46.3299 12.8525 2 3 2 -6 17.4249 7.81595 10 3 2 -6 15.8650 14.0703 7 -3 -2 6 2.21680 9.52024 5 -3 -2 6 10.9145 9.74247 2 -3 -2 6 0.06585 8.53358 12 -3 -2 6 17.1020 7.96047 9 2 2 -6 992.904 51.2478 10 2 2 -6 963.553 50.2237 8 2 2 -6 1014.05 50.4645 1 -2 -2 6 980.108 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19.9189 8.05421 19 -6 -6 -12 22.4462 6.65275 23 6 6 12 13.8485 5.30599 22 6 6 12 7.80575 4.83669 16 3 -7 -12 5.32266 7.76867 14 3 -7 -12 5.11889 5.91848 21 -3 7 12 -7.1996 5.27483 16 2 -7 -12 23.2960 6.87271 21 2 -7 -12 16.4676 9.92594 14 -2 7 12 20.8376 6.87502 16 1 -7 -12 21.0161 10.8388 14 -1 7 12 23.1784 7.67427 16 0 -7 -12 -2.7518 9.93589 14 0 -7 -12 -4.9301 7.94002 23 0 7 12 -7.1497 7.26402 16 0 7 12 3.06203 11.3462 22 -1 -7 -12 50.3700 10.0804 23 -1 -7 -12 44.2271 10.5417 14 1 7 12 40.5981 8.46165 16 1 7 12 45.1045 8.17509 22 -2 -7 -12 53.4686 9.81445 14 -2 -7 -12 56.0298 10.7349 23 2 7 12 45.7799 8.25248 22 2 7 12 47.5622 8.40872 16 -3 -7 -12 58.5985 10.8155 23 3 7 12 56.5783 8.25759 16 3 7 12 70.1571 8.59953 22 -4 -7 -12 -1.8600 8.60849 23 4 7 12 -2.2389 6.05968 16 4 7 12 3.94902 6.34199 22 -5 -7 -12 14.8832 7.27803 23 5 7 12 8.90642 5.58901 22 5 7 12 17.8773 5.48748 16 6 7 12 8.98958 5.03832 22 2 -8 -12 9.94323 7.63629 14 -2 8 12 5.94848 4.97511 16 1 -8 -12 12.8552 8.83744 14 -1 8 12 28.2228 6.26066 16 0 -8 -12 98.3004 14.8385 14 0 8 12 84.0498 8.95880 16 0 8 12 77.0254 8.05546 22 -1 -8 -12 44.3826 8.23703 23 -1 -8 -12 53.9021 9.45132 14 1 8 12 47.1422 7.26255 16 1 8 12 49.4934 7.50141 22 -2 -8 -12 3.57246 6.92075 23 -2 -8 -12 17.1107 8.12015 14 2 8 12 10.6118 6.42962 16 2 8 12 3.17543 6.62870 22 -3 -8 -12 6.77473 8.09180 14 -3 -8 -12 18.0641 7.83661 23 3 8 12 7.69226 5.67678 16 3 8 12 14.5141 6.76472 22 -4 -8 -12 50.4338 7.97538 23 4 8 12 51.7659 6.58769 22 4 8 12 56.5637 6.77401 16 -5 -8 -12 9.31972 5.90680 23 5 8 12 14.0869 5.10774 22 0 -9 -12 3.35596 8.02081 14 0 9 12 -2.9539 5.07131 16 -1 -9 -12 37.8963 7.74007 14 1 9 12 23.0596 5.31914 16 1 9 12 43.0470 8.04026 22 -2 -9 -12 19.1428 9.55272 23 -2 -9 -12 15.7882 8.79846 14 2 9 12 15.6881 5.69580 22 -3 -9 -12 96.2340 10.5256 23 3 9 12 87.8337 8.32117 22 3 5 -13 18.1195 6.57929 23 -3 -5 13 21.1385 5.97373 17 2 5 -13 0.36699 6.58854 23 -2 -5 13 7.48971 5.89620 17 1 5 -13 -7.7705 6.78668 23 -1 -5 13 9.33704 8.18163 19 -1 -5 13 -1.2244 5.99197 20 -1 -5 13 5.59437 5.97979 17 0 5 -13 1.43886 6.27352 23 0 -5 13 10.9925 5.81466 17 0 -5 13 11.7259 8.19104 19 1 -5 13 26.4053 5.67899 17 1 -5 13 45.0339 8.19336 19 4 4 -13 32.6348 7.67298 14 -4 -4 13 18.1473 6.85442 17 3 4 -13 43.2922 8.06493 14 3 4 -13 63.2589 8.61005 23 -3 -4 13 51.7377 7.97918 17 2 4 -13 177.666 15.1019 23 2 4 -13 163.645 14.1698 14 -2 -4 13 143.574 13.0176 17 1 4 -13 31.7444 9.11997 23 -1 -4 13 42.1461 9.49118 19 -1 -4 13 31.8234 7.73747 17 0 4 -13 139.348 14.7875 23 0 -4 13 129.751 12.4637 17 0 -4 13 159.558 16.8815 19 -1 4 -13 1.67989 6.81230 23 1 -4 13 11.2484 9.11808 19 1 -4 13 9.52314 6.29198 17 -2 4 -13 43.7427 7.14340 23 -2 4 -13 27.4850 9.22933 19 2 -4 13 45.3335 6.68188 17 2 -4 13 37.1302 8.79341 19 5 3 -13 6.70503 7.60468 14 -5 -3 13 -14.774 5.86647 17 4 3 -13 31.6272 8.78197 14 -4 -3 13 32.5185 7.71081 17 3 3 -13 13.3870 8.19904 14 3 3 -13 20.9665 8.08302 23 -3 -3 13 6.66993 7.93013 17 2 3 -13 33.2265 9.65139 23 2 3 -13 39.6179 8.81917 14 -2 -3 13 39.1991 8.39440 17 1 3 -13 14.9440 9.78270 23 1 3 -13 9.37049 8.28762 14 -1 -3 13 5.77770 7.36981 17 0 3 -13 5.47158 9.14802 23 0 -3 13 7.41105 7.65109 17 0 -3 13 19.5273 9.98319 19 -1 3 -13 37.8064 8.88383 23 1 -3 13 27.6922 8.05104 17 1 -3 13 35.6203 10.2230 19 -2 3 -13 54.5032 8.26916 23 -2 3 -13 58.3497 10.9938 19 2 -3 13 57.5760 10.5041 19 2 -3 13 52.7220 8.11921 17 -3 3 -13 -2.9463 8.98636 19 3 -3 13 0.61691 5.65137 17 3 -3 13 14.5307 8.79796 18 5 2 -13 6.78289 8.20993 14 -5 -2 13 7.74335 6.95557 17 4 2 -13 -2.9571 9.50675 14 -4 -2 13 -2.2160 7.86150 17 3 2 -13 117.948 14.7049 23 3 2 -13 125.605 16.1576 14 -3 -2 13 116.011 12.2791 17 2 2 -13 66.9911 10.9036 14 2 2 -13 63.1081 11.0578 23 -2 -2 13 80.5777 9.57894 17 1 2 -13 26.6112 9.08424 14 1 2 -13 16.1039 10.8702 23 -1 -2 13 8.07120 7.98664 17 0 2 -13 -0.5520 10.7097 23 0 -2 13 20.4655 9.47939 19 0 -2 13 18.2605 8.04527 17 -1 2 -13 9.75342 9.63149 23 1 -2 13 20.3655 10.2085 19 1 -2 13 28.6631 8.03592 17 -2 2 -13 53.4020 9.36678 23 -2 2 -13 26.1487 11.4672 19 2 -2 13 52.5586 8.46503 17 -3 2 -13 165.177 14.0352 23 -3 2 -13 141.821 18.0360 19 3 -2 13 147.618 14.1750 17 -4 2 -13 -0.0070 8.43760 19 4 -2 13 6.37667 6.56605 16 5 1 -13 21.8387 8.84032 14 -5 -1 13 7.28173 6.99398 17 4 1 -13 61.9953 11.1667 14 -4 -1 13 65.3276 9.07001 17 3 1 -13 33.4366 8.94660 23 3 1 -13 22.9729 10.6223 14 -3 -1 13 13.7213 8.45792 17 2 1 -13 1.97507 9.70782 14 2 1 -13 12.5086 9.69010 23 -2 -1 13 11.7447 8.11782 17 1 1 -13 4.13579 9.29033 14 1 1 -13 1.44989 10.9729 23 -1 -1 13 4.63033 7.83451 17 0 1 -13 20.7354 11.3856 23 0 -1 13 17.3240 8.08803 17 -1 1 -13 13.5401 11.2136 19 -1 1 -13 15.1717 10.7088 23 1 -1 13 25.9876 8.30257 17 -2 1 -13 60.1590 12.3606 19 -2 1 -13 59.7012 10.6628 23 2 -1 13 52.3118 8.13287 16 -3 1 -13 -3.4264 10.5264 19 -3 1 -13 2.64949 7.92423 23 3 -1 13 10.2628 6.68820 16 -4 1 -13 -9.3297 9.61105 19 4 -1 13 12.2953 5.92207 16 -5 1 -13 16.8489 8.03235 19 5 -1 13 18.7345 6.07753 16 5 0 -13 83.7121 13.2805 14 -5 0 13 66.2452 8.44640 17 4 0 -13 3.64600 10.2383 14 -4 0 13 1.21825 7.28877 17 3 0 -13 77.6798 15.3259 23 3 0 -13 65.5197 12.1761 14 -3 0 13 71.6812 9.57699 17 2 0 -13 68.2297 11.1126 23 2 0 -13 69.0520 11.9270 14 -2 0 13 78.1655 9.94005 17 1 0 -13 60.6516 11.1407 14 1 0 -13 50.3479 11.7073 23 -1 0 13 46.9032 11.0367 17 0 0 -13 2.53344 9.13590 14 0 0 -13 10.2507 11.8132 23 -1 0 -13 21.4104 11.5257 23 -1 0 -13 16.3786 10.7324 19 1 0 13 7.60408 7.78178 16 -2 0 -13 86.2329 12.8873 19 -2 0 -13 107.306 12.8094 23 2 0 13 86.7247 9.66966 16 -3 0 -13 25.2200 9.29848 23 -3 0 -13 9.32896 11.2125 19 3 0 13 4.38925 7.17282 16 -4 0 -13 21.6478 7.48674 23 -4 0 -13 7.64046 10.8084 19 4 0 13 16.8066 6.51880 16 -5 0 -13 -2.2415 8.81035 19 5 0 13 4.48259 5.45059 16 5 -1 -13 62.5212 9.50918 14 -5 1 13 50.5196 8.96498 17 4 -1 -13 184.811 18.5445 14 3 -1 -13 83.7696 12.6985 14 2 -1 -13 0.30217 9.31188 23 2 -1 -13 2.82832 10.8640 14 1 -1 -13 14.1855 10.9396 23 1 -1 -13 16.8324 10.5686 14 0 -1 -13 79.3616 13.3351 23 0 -1 -13 77.8782 11.2838 14 0 1 13 72.3040 9.94625 16 -1 -1 -13 191.077 20.3255 23 1 1 13 167.191 14.0472 16 -2 -1 -13 26.3002 11.2297 23 -2 -1 -13 27.8637 11.5863 19 2 1 13 12.4499 8.07589 16 -3 -1 -13 -5.5817 9.54849 23 -3 -1 -13 9.43519 11.5143 19 3 1 13 2.58854 7.46292 16 -4 -1 -13 13.3013 8.17367 23 -4 -1 -13 7.39074 11.1596 19 4 1 13 5.91314 6.46748 16 -5 -1 -13 20.7900 9.62092 19 5 1 13 22.4146 6.17872 16 5 -2 -13 -4.7470 7.32443 14 5 -2 -13 4.77922 7.10189 21 4 -2 -13 -14.235 9.40880 14 3 -2 -13 23.0877 11.1550 14 2 -2 -13 72.9242 10.6616 23 2 -2 -13 104.392 12.9899 14 1 -2 -13 39.6027 11.0836 14 1 -2 -13 25.0876 10.4581 23 -1 2 13 30.1239 8.94527 16 0 -2 -13 3.75196 11.3108 23 0 -2 -13 11.9281 9.95540 14 0 2 13 13.1247 8.73109 16 -1 -2 -13 10.5106 11.9524 23 -1 -2 -13 27.7385 13.3982 14 1 2 13 17.7526 8.48143 16 -2 -2 -13 43.3733 11.9197 23 2 2 13 56.0982 9.08356 16 -3 -2 -13 43.2794 11.7454 19 -3 -2 -13 51.5132 10.8799 23 3 2 13 59.8185 8.85931 16 -4 -2 -13 53.8207 9.36867 23 -4 -2 -13 65.8854 11.7862 19 4 2 13 39.8527 7.78218 16 -5 -2 -13 5.97464 6.38941 23 -5 -2 -13 -1.7295 8.70202 19 5 2 13 6.50287 5.84878 16 -6 -2 -13 4.50993 8.71189 19 6 2 13 4.64932 4.72118 16 4 -3 -13 0.41788 9.20291 14 3 -3 -13 5.07697 10.5092 14 2 -3 -13 -4.5107 10.4169 14 -2 3 13 -11.462 7.80372 16 1 -3 -13 7.80214 10.7140 14 1 -3 -13 10.8450 9.38012 23 -1 3 13 7.38708 8.72976 16 0 -3 -13 20.5123 10.7155 23 0 -3 -13 33.2545 10.5215 14 0 3 13 21.3318 8.98144 16 -1 -3 -13 36.3296 9.90938 14 -1 -3 -13 32.3061 11.6579 23 1 3 13 31.3021 9.03614 16 -2 -3 -13 8.44594 11.0019 23 2 3 13 -18.772 7.67345 16 -3 -3 -13 -2.7996 9.99766 23 -3 -3 -13 13.4735 10.2182 19 3 3 13 6.02026 7.74151 16 -4 -3 -13 61.0116 11.0533 19 -4 -3 -13 49.4153 9.49483 23 4 3 13 58.2378 8.11676 16 -5 -3 -13 78.4384 10.6625 19 -5 -3 -13 83.2441 11.5878 23 5 3 13 77.4312 8.32449 16 -6 -3 -13 47.3521 8.39899 19 6 3 13 41.9443 5.75995 16 4 -4 -13 -0.3695 8.68809 21 4 -4 -13 -3.4895 8.36868 14 3 -4 -13 25.3611 10.2124 14 -3 4 13 19.9868 6.68736 16 2 -4 -13 71.2438 11.9050 14 -2 4 13 64.6444 8.85771 16 1 -4 -13 38.1423 9.24067 23 1 -4 -13 40.2954 10.9461 14 -1 4 13 42.5634 8.98312 16 0 -4 -13 14.5097 9.86372 23 0 -4 -13 21.7982 9.89080 14 0 4 13 8.00220 8.45240 16 -1 -4 -13 7.37622 9.00294 14 -1 -4 -13 6.91014 10.4676 23 1 4 13 7.43217 8.29345 16 -2 -4 -13 4.15696 10.5447 23 2 4 13 12.6888 7.96997 16 -3 -4 -13 46.5313 10.5548 23 3 4 13 65.0070 8.50593 16 -4 -4 -13 18.0061 9.63447 19 -4 -4 -13 22.4844 8.62475 23 4 4 13 35.4589 7.14826 16 -5 -4 -13 -0.4420 6.67938 23 -5 -4 -13 -2.0171 8.28524 19 5 4 13 7.20979 5.81670 16 3 -5 -13 20.6023 9.07292 14 -3 5 13 12.9183 5.87922 16 2 -5 -13 14.2069 9.90475 14 -2 5 13 12.0919 6.81315 16 1 -5 -13 46.8180 10.5036 14 -1 5 13 57.8485 8.37422 16 0 -5 -13 199.575 18.1504 14 0 -5 -13 172.054 16.2284 23 0 5 13 154.386 13.2293 16 -1 -5 -13 39.5538 9.86917 14 -1 -5 -13 39.2561 10.1519 23 1 5 13 44.9861 8.31453 16 -2 -5 -13 19.9265 9.95209 23 2 5 13 19.8823 7.77839 16 -3 -5 -13 8.71804 9.07365 23 3 5 13 5.62162 6.91611 16 -4 -5 -13 16.2880 8.09905 23 4 5 13 14.1729 6.56207 16 -5 -5 -13 5.00785 9.73371 19 -5 -5 -13 0.66649 6.24211 23 5 5 13 1.30268 5.47314 16 3 -6 -13 23.1954 9.70358 14 2 -6 -13 20.2944 9.05283 14 -2 6 13 24.9938 6.26688 16 1 -6 -13 41.6409 9.36170 14 -1 6 13 25.1193 7.06195 16 0 -6 -13 7.82346 9.07059 14 0 -6 -13 -1.4826 7.55019 23 0 6 13 14.1946 7.14127 16 -1 -6 -13 47.1347 9.29108 14 -1 -6 -13 40.4876 8.97301 23 1 6 13 56.7215 7.90153 16 -2 -6 -13 32.8441 7.79977 14 -2 -6 -13 40.5157 9.12080 23 2 6 13 23.7923 6.96598 16 -3 -6 -13 51.1604 9.12229 23 3 6 13 39.8536 6.83672 16 -4 -6 -13 14.0427 7.05127 23 4 6 13 14.9035 6.82423 22 4 6 13 9.57144 5.59814 16 1 -7 -13 37.1745 8.10484 14 -1 7 13 25.5633 5.67151 16 0 -7 -13 40.8915 8.23432 14 0 7 13 40.6495 6.57496 16 -1 -7 -13 -1.4440 6.59585 23 -1 -7 -13 15.0069 7.20379 14 1 7 13 2.09088 5.57499 16 -2 -7 -13 17.3235 7.13569 23 -2 -7 -13 9.04720 6.53595 14 2 7 13 1.65436 5.41147 16 -3 -7 -13 22.6097 7.00906 23 3 7 13 15.3441 5.09156 16 -4 -7 -13 7.68957 5.79494 23 2 3 -14 59.7013 7.62503 23 -2 -3 14 47.5063 7.23450 17 1 3 -14 9.98339 6.67341 23 -1 -3 14 9.34370 5.80380 17 0 3 -14 54.8604 7.57330 23 0 -3 14 55.1898 9.02700 17 -1 3 -14 5.49627 7.85757 23 3 2 -14 33.8783 7.13745 14 -3 -2 14 22.3945 7.37037 17 2 2 -14 2.23918 6.29402 14 2 2 -14 -1.3011 6.80667 23 -2 -2 14 10.1437 5.91244 17 1 2 -14 16.6966 7.59102 23 -1 -2 14 20.0679 6.11001 17 0 2 -14 14.7594 7.38182 23 0 -2 14 13.1492 6.16156 17 -1 2 -14 14.4988 7.95105 19 -1 2 -14 10.6585 6.37552 23 1 -2 14 3.08927 6.46038 17 -2 2 -14 5.72144 10.6378 19 -2 2 -14 9.09379 6.29285 23 3 1 -14 32.2926 7.74459 14 -3 -1 14 25.1922 6.25439 17 2 1 -14 22.4874 7.22761 14 2 1 -14 10.4592 7.42849 23 -2 -1 14 6.76729 5.82836 17 1 1 -14 34.7946 7.24291 14 1 1 -14 30.9888 8.44044 23 -1 -1 14 34.8779 6.67171 17 0 1 -14 50.4499 9.32031 23 -1 1 -14 6.62938 13.5665 19 -1 1 -14 6.33114 7.70504 23 -2 1 -14 10.4171 6.91160 23 -2 1 -14 10.9302 8.43667 19 -3 1 -14 41.6357 10.0506 19 4 0 -14 61.7074 8.54834 14 3 0 -14 6.95311 7.71607 14 2 0 -14 8.82422 7.64351 14 2 0 -14 3.56045 7.46307 23 1 0 -14 15.9901 7.55382 14 1 0 -14 20.7603 8.61413 23 0 0 -14 133.599 15.2833 23 -1 0 -14 49.7262 9.39869 23 -2 0 -14 22.8039 9.21045 19 -2 0 -14 17.5834 7.96671 23 2 0 14 19.4876 5.81718 16 -3 0 -14 1.97960 6.20676 23 -3 0 -14 8.60568 8.14275 19 3 0 14 5.28596 4.79334 16 4 -1 -14 20.0693 7.24843 14 3 -1 -14 128.347 13.9708 14 2 -1 -14 40.5138 8.65267 14 2 -1 -14 37.2269 7.67386 23 1 -1 -14 -4.1943 8.20741 23 1 -1 -14 11.6575 7.85898 14 0 -1 -14 12.6152 8.93037 23 0 -1 -14 9.42389 7.22474 14 -1 -1 -14 66.2585 10.0508 23 1 1 14 48.8876 7.33964 16 -2 -1 -14 37.9926 8.80443 23 2 1 14 46.1479 6.96362 16 -3 -1 -14 31.1347 8.72246 19 -3 -1 -14 36.3578 7.40000 23 3 1 14 37.2656 6.14501 16 4 1 14 2.16852 6.24874 16 3 -2 -14 11.4966 8.08837 14 2 -2 -14 15.1059 8.20691 14 1 -2 -14 17.7939 8.21846 14 1 -2 -14 20.8583 8.16659 23 0 -2 -14 51.8401 8.55429 14 0 -2 -14 73.5803 10.0190 23 0 2 14 58.7431 7.68711 16 -1 -2 -14 10.5491 8.91553 23 1 2 14 11.0297 6.32940 16 -2 -2 -14 3.75489 8.15163 23 2 2 14 4.64147 6.33371 16 -3 -2 -14 1.38970 10.0649 19 -3 -2 -14 10.3466 7.12303 23 3 2 14 6.87780 5.66418 16 4 2 14 4.30497 4.70891 16 3 -3 -14 12.3068 7.85989 14 2 -3 -14 46.3784 8.83989 14 1 -3 -14 -0.1734 7.00804 23 1 -3 -14 15.8230 7.79192 14 -1 3 14 4.01501 6.05878 16 0 -3 -14 27.6096 8.40759 23 0 -3 -14 28.5532 7.70432 14 0 3 14 28.2353 6.96725 16 -1 -3 -14 45.5234 9.28244 23 1 3 14 47.3026 7.30112 16 -2 -3 -14 22.4177 8.45575 23 2 3 14 31.0720 6.69389 16 -3 -3 -14 37.5325 7.84664 23 3 3 14 37.7763 6.24283 16 -4 -3 -14 12.0742 7.42626 23 4 3 14 9.05762 4.80151 16 2 -4 -14 2.77582 7.56629 14 1 -4 -14 30.2931 7.83966 14 -1 4 14 24.9925 6.16704 16 0 -4 -14 55.6918 8.57475 23 0 -4 -14 76.5587 11.7050 14 0 4 14 63.7791 7.48010 16 -1 -4 -14 2.63709 7.81759 14 -1 -4 -14 5.61848 7.69964 23 1 4 14 8.94842 6.19815 16 -2 -4 -14 32.1640 8.17412 23 2 4 14 31.7260 6.35458 16 -3 -4 -14 -0.0899 6.64172 23 3 4 14 5.01989 5.26624 16 1 -5 -14 8.34769 7.00798 14 -1 5 14 3.04199 5.04977 16 0 -5 -14 10.5000 6.93525 14 0 -5 -14 1.84244 6.70936 23 0 5 14 4.20294 5.56987 16 -1 -5 -14 7.07047 8.44593 14 -1 -5 -14 11.0523 6.97346 23 1 5 14 14.5565 5.66483 16 -2 -5 -14 9.86879 7.05320 23 2 5 14 4.64111 5.06845 16 -3 -5 -14 7.42983 6.10767 23 3 5 14 12.0937 4.97047 16 1 6 14 8.81470 4.85187 16 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.3825 _exptl_absorpt_correction_T_min 0.2519 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54185 10.125 11.526 12.372 84.547 89.707 77.486 ) ; _shelx_hkl_checksum 66849 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 C C1 0.3374(5) 0.9019(4) 0.5233(4) 0.0343(10) Uani d . . . 1.0 . . C C2 0.3154(5) 1.0101(4) 0.4608(4) 0.0389(11) Uani d . . . 1.0 . . H H2 0.3036 1.014 0.3843 0.047 Uiso calc U . R 1.0 . . C C3 0.3106(5) 1.1126(4) 0.5112(4) 0.0410(12) Uani d . . . 1.0 . . H H3 0.2952 1.188 0.4695 0.049 Uiso calc U . R 1.0 . . C C4 0.3282(5) 1.1053(4) 0.6211(4) 0.0422(12) Uani d . . . 1.0 . . H H4 0.3253 1.1753 0.6565 0.051 Uiso calc U . R 1.0 . . C C5 0.3503(5) 0.9940(4) 0.6809(4) 0.0363(11) Uani d . . . 1.0 . . C C6 0.2983(6) 0.9189(5) 0.8628(4) 0.0417(12) Uani d . . . 1.0 . . C C7 0.2359(7) 0.9678(5) 0.9529(4) 0.0516(14) Uani d . . . 1.0 . . H H7 0.2462 1.0438 0.9704 0.062 Uiso calc U . R 1.0 . . C C8 0.1596(7) 0.9049(5) 1.0159(5) 0.0541(15) Uani d . . . 1.0 . . H H8 0.1154 0.9376 1.0774 0.065 Uiso calc U . R 1.0 . . C C9 0.1462(6) 0.7932(5) 0.9907(4) 0.0475(13) Uani d . . . 1.0 . . H H9 0.089 0.7508 1.0316 0.057 Uiso calc U . R 1.0 . . C C10 0.2187(5) 0.7453(5) 0.9037(4) 0.0401(11) Uani d . . . 1.0 . . C C11 0.3432(5) 0.5462(4) 0.8708(4) 0.0382(11) Uani d . . . 1.0 . . C C12 0.3714(6) 0.4316(5) 0.9276(4) 0.0459(13) Uani d . . . 1.0 . . H H12 0.3037 0.4039 0.9698 0.055 Uiso calc U . R 1.0 . . C C13 0.4978(6) 0.3607(4) 0.9212(4) 0.0435(12) Uani d . . . 1.0 . . H H13 0.5192 0.2845 0.9614 0.052 Uiso calc U . R 1.0 . . C C14 0.5930(6) 0.3984(4) 0.8576(4) 0.0415(12) Uani d . . . 1.0 . . H H14 0.6815 0.3501 0.8544 0.05 Uiso calc U . R 1.0 . . C C15 0.5583(5) 0.5101(4) 0.7968(4) 0.0371(11) Uani d . . . 1.0 . . C C16 0.6148(5) 0.5858(4) 0.6172(4) 0.0378(11) Uani d . . . 1.0 . . C C17 0.6959(6) 0.5407(4) 0.5339(5) 0.0446(12) Uani d . . . 1.0 . . H H17 0.7808 0.4876 0.5495 0.053 Uiso calc U . R 1.0 . . C C18 0.6526(6) 0.5733(5) 0.4297(5) 0.0454(13) Uani d . . . 1.0 . . H H18 0.7052 0.5408 0.3716 0.054 Uiso calc U . R 1.0 . . C C19 0.5311(6) 0.6543(4) 0.4086(4) 0.0415(12) Uani d . . . 1.0 . . H H19 0.4977 0.6754 0.3361 0.05 Uiso calc U . R 1.0 . . C C20 0.4589(5) 0.7041(4) 0.4936(4) 0.0363(11) Uani d . . . 1.0 . . C C21 0.4178(7) 1.0830(5) 0.8369(5) 0.0563(15) Uani d . . . 1.0 . . H H21A 0.4883 1.1057 0.7901 0.084 Uiso calc U . R 1.0 . . H H21B 0.4549 1.0568 0.9104 0.084 Uiso calc U . R 1.0 . . H H21C 0.342 1.1518 0.8395 0.084 Uiso calc U . R 1.0 . . C C22 0.1063(6) 0.5759(6) 0.9213(5) 0.0584(15) Uani d . . . 1.0 . . H H22A 0.0216 0.635 0.9063 0.088 Uiso calc U . R 1.0 . . H H22B 0.1168 0.5534 0.9997 0.088 Uiso calc U . R 1.0 . . H H22C 0.1044 0.505 0.8839 0.088 Uiso calc U . R 1.0 . . C C23 0.2698(7) 0.8056(6) 0.3689(5) 0.0592(16) Uani d . . . 1.0 . . H H23A 0.3176 0.8443 0.3119 0.089 Uiso calc U . R 1.0 . . H H23B 0.1778 0.8532 0.3749 0.089 Uiso calc U . R 1.0 . . H H23C 0.2656 0.7256 0.3506 0.089 Uiso calc U . R 1.0 . . Co Co1 0.38979(8) 0.73783(6) 0.71692(6) 0.0309(2) Uani d . . . 1.0 . . N N1 0.3552(4) 0.8925(3) 0.6331(3) 0.0307(8) Uani d . . . 1.0 . . N N2 0.3698(5) 0.9848(4) 0.7930(3) 0.0422(10) Uani d . . . 1.0 . . N N3 0.2929(4) 0.8082(3) 0.8386(3) 0.0360(9) Uani d . . . 1.0 . . N N4 0.2197(5) 0.6268(4) 0.8824(3) 0.0437(10) Uani d . . . 1.0 . . N N5 0.4349(4) 0.5838(3) 0.8046(3) 0.0340(9) Uani d . . . 1.0 . . N N6 0.6494(4) 0.5424(4) 0.7238(4) 0.0424(10) Uani d . . D 1.0 . . H H1N 0.740(3) 0.502(5) 0.752(4) 0.051 Uiso d U . D 1.0 . . N N7 0.4970(4) 0.6693(3) 0.5992(3) 0.0338(9) Uani d . . . 1.0 . . N N8 0.3441(4) 0.7958(4) 0.4753(3) 0.0383(9) Uani d . . . 1.0 . . B B1 0.6920(6) 0.8144(5) 0.8353(5) 0.0394(13) Uani d . . . 1.0 . . F F1 0.6141(4) 0.7937(3) 0.7508(3) 0.0444(9) Uani d . P D 0.764(3) A 1 F F2 0.6118(4) 0.8281(3) 0.9282(3) 0.0453(9) Uani d . P D 0.764(3) A 1 F F3 0.7974(5) 0.7134(4) 0.8610(4) 0.0631(12) Uani d . P D 0.764(3) A 1 F F4 0.7411(6) 0.9156(5) 0.8103(4) 0.0592(14) Uani d . P D 0.764(3) A 1 F F1' 0.5664(12) 0.7858(11) 0.8350(10) 0.0444(9) Uani d . P D 0.236(3) A 2 F F2' 0.7646(13) 0.7724(12) 0.9214(9) 0.0453(9) Uani d . P D 0.236(3) A 2 F F3' 0.7537(14) 0.7785(14) 0.7339(11) 0.0631(12) Uani d . P D 0.236(3) A 2 F F4' 0.6694(18) 0.9406(15) 0.8213(14) 0.0592(14) Uani d . P D 0.236(3) A 2 B B2 0.0264(8) 0.3011(7) 0.7384(6) 0.0585(18) Uani d . . . 1.0 . . F F5 0.1428(5) 0.3354(5) 0.7591(5) 0.0832(16) Uani d . P D 0.795(4) B 3 F F6 0.0018(7) 0.3228(6) 0.6283(4) 0.0920(17) Uani d . P D 0.795(4) B 3 F F7 0.0278(8) 0.1882(5) 0.7747(5) 0.0852(18) Uani d . P D 0.795(4) B 3 F F8 -0.0895(5) 0.3815(4) 0.7795(4) 0.0650(12) Uani d . P D 0.795(4) B 3 F F5' 0.114(2) 0.3444(19) 0.6758(19) 0.0832(16) Uani d . P D 0.205(4) B 4 F F6' -0.106(2) 0.364(2) 0.7047(18) 0.0920(17) Uani d . P D 0.205(4) B 4 F F7' 0.031(3) 0.188(2) 0.7259(19) 0.0852(18) Uani d . P D 0.205(4) B 4 F F8' 0.0298(17) 0.3364(16) 0.8429(13) 0.0650(12) Uani d . P D 0.205(4) B 4 O O1 0.2082(3) 0.6856(3) 0.6534(3) 0.0390(8) Uani d . . . 1.0 . . C C24 0.0884(6) 0.7230(5) 0.6406(5) 0.0493(13) Uani d . . . 1.0 . . C C25 -0.0093(7) 0.6472(6) 0.6228(7) 0.0705(19) Uani d . . . 1.0 . . H H25A -0.0436 0.6637 0.5477 0.106 Uiso calc U . R 1.0 . . H H25B -0.0849 0.6649 0.6727 0.106 Uiso calc U . R 1.0 . . H H25C 0.0361 0.5629 0.6362 0.106 Uiso calc U . R 1.0 . . C C26 0.0268(7) 0.8552(6) 0.6469(7) 0.0689(19) Uani d . . . 1.0 . . H H26A -0.0223 0.8886 0.579 0.103 Uiso calc U . R 1.0 . . H H26B 0.099 0.8975 0.6581 0.103 Uiso calc U . R 1.0 . . H H26C -0.0358 0.8642 0.7078 0.103 Uiso calc U . R 1.0 . . 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 C1 0.039(2) 0.031(3) 0.034(2) -0.0123(19) -0.0069(19) 0.0048(19) C2 0.041(3) 0.036(3) 0.039(3) -0.013(2) -0.007(2) 0.008(2) C3 0.049(3) 0.031(3) 0.043(3) -0.013(2) -0.010(2) 0.012(2) C4 0.052(3) 0.024(3) 0.051(3) -0.013(2) -0.011(2) 0.005(2) C5 0.043(3) 0.030(3) 0.037(3) -0.012(2) -0.011(2) 0.0036(19) C6 0.055(3) 0.034(3) 0.034(3) -0.007(2) -0.014(2) 0.002(2) C7 0.077(4) 0.035(3) 0.038(3) -0.002(3) -0.006(3) -0.002(2) C8 0.074(4) 0.044(3) 0.036(3) 0.006(3) 0.000(3) -0.002(2) C9 0.052(3) 0.046(3) 0.040(3) -0.003(2) 0.001(2) 0.006(2) C10 0.049(3) 0.038(3) 0.031(2) -0.008(2) -0.005(2) 0.003(2) C11 0.056(3) 0.030(3) 0.029(2) -0.013(2) -0.004(2) 0.0021(19) C12 0.073(4) 0.045(3) 0.026(2) -0.031(3) -0.001(2) 0.004(2) C13 0.071(4) 0.026(3) 0.030(2) -0.006(2) -0.006(2) 0.0022(19) C14 0.063(3) 0.029(3) 0.031(3) -0.009(2) -0.011(2) 0.0007(19) C15 0.049(3) 0.027(2) 0.035(3) -0.008(2) -0.014(2) -0.0006(19) C16 0.043(3) 0.024(2) 0.049(3) -0.015(2) -0.007(2) 0.002(2) C17 0.048(3) 0.025(3) 0.064(4) -0.011(2) 0.007(3) -0.011(2) C18 0.061(3) 0.034(3) 0.046(3) -0.018(2) 0.008(3) -0.010(2) C19 0.060(3) 0.030(3) 0.040(3) -0.021(2) 0.001(2) -0.003(2) C20 0.049(3) 0.026(2) 0.036(3) -0.016(2) -0.005(2) 0.0034(19) C21 0.085(4) 0.037(3) 0.050(3) -0.019(3) -0.021(3) -0.006(2) C22 0.061(4) 0.063(4) 0.056(4) -0.027(3) 0.010(3) 0.000(3) C23 0.078(4) 0.058(4) 0.044(3) -0.022(3) -0.019(3) 0.002(3) Co1 0.0421(4) 0.0232(4) 0.0280(4) -0.0115(3) -0.0063(3) 0.0052(3) N1 0.037(2) 0.0241(19) 0.031(2) -0.0092(15) -0.0042(15) 0.0026(15) N2 0.063(3) 0.030(2) 0.036(2) -0.0159(19) -0.0099(19) 0.0002(17) N3 0.049(2) 0.028(2) 0.031(2) -0.0083(17) -0.0073(17) 0.0011(16) N4 0.056(3) 0.045(3) 0.036(2) -0.024(2) 0.0037(19) -0.0010(18) N5 0.050(2) 0.029(2) 0.0259(19) -0.0175(18) -0.0058(16) 0.0028(15) N6 0.043(2) 0.032(2) 0.050(3) -0.0101(18) -0.011(2) 0.0081(18) N7 0.039(2) 0.0232(19) 0.040(2) -0.0116(16) -0.0064(17) 0.0036(16) N8 0.053(2) 0.035(2) 0.027(2) -0.0138(19) -0.0065(17) 0.0045(16) B1 0.045(3) 0.042(3) 0.031(3) -0.008(2) -0.002(2) -0.006(2) F1 0.060(2) 0.039(2) 0.0343(19) -0.0088(16) -0.0128(16) -0.0050(16) F2 0.060(2) 0.048(2) 0.0290(18) -0.0171(18) 0.0028(16) 0.0007(15) F3 0.056(3) 0.073(3) 0.048(2) 0.010(2) -0.0097(19) 0.000(2) F4 0.081(4) 0.071(3) 0.040(2) -0.050(3) 0.011(3) -0.005(2) F1' 0.060(2) 0.039(2) 0.0343(19) -0.0088(16) -0.0128(16) -0.0050(16) F2' 0.060(2) 0.048(2) 0.0290(18) -0.0171(18) 0.0028(16) 0.0007(15) F3' 0.056(3) 0.073(3) 0.048(2) 0.010(2) -0.0097(19) 0.000(2) F4' 0.081(4) 0.071(3) 0.040(2) -0.050(3) 0.011(3) -0.005(2) B2 0.063(4) 0.059(5) 0.056(4) -0.022(4) 0.010(3) 0.002(3) F5 0.077(3) 0.080(3) 0.096(4) -0.022(3) -0.015(3) -0.018(3) F6 0.110(5) 0.102(4) 0.057(3) -0.015(3) -0.003(3) 0.005(3) F7 0.138(4) 0.062(3) 0.059(4) -0.037(3) 0.013(4) 0.013(3) F8 0.060(3) 0.069(3) 0.058(3) -0.005(2) 0.013(2) 0.011(2) F5' 0.077(3) 0.080(3) 0.096(4) -0.022(3) -0.015(3) -0.018(3) F6' 0.110(5) 0.102(4) 0.057(3) -0.015(3) -0.003(3) 0.005(3) F7' 0.138(4) 0.062(3) 0.059(4) -0.037(3) 0.013(4) 0.013(3) F8' 0.060(3) 0.069(3) 0.058(3) -0.005(2) 0.013(2) 0.011(2) O1 0.0386(19) 0.0370(19) 0.0407(19) -0.0082(14) -0.0042(14) -0.0003(14) C24 0.042(3) 0.057(4) 0.050(3) -0.016(3) -0.004(2) 0.002(3) C25 0.050(4) 0.058(4) 0.107(6) -0.016(3) -0.011(4) -0.016(4) C26 0.052(4) 0.053(4) 0.099(5) -0.009(3) -0.009(3) 0.002(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 C1 C2 122.3(4) N1 C1 N8 116.9(4) C2 C1 N8 120.7(4) C1 C2 C3 118.9(5) C1 C2 H2 120.5 C3 C2 H2 120.5 C4 C3 C2 119.8(4) C4 C3 H3 120.1 C2 C3 H3 120.1 C3 C4 C5 119.3(5) C3 C4 H4 120.4 C5 C4 H4 120.4 N1 C5 N2 118.0(4) N1 C5 C4 121.9(4) N2 C5 C4 120.1(4) N3 C6 C7 122.5(5) N3 C6 N2 117.7(5) C7 C6 N2 119.9(5) C8 C7 C6 118.8(5) C8 C7 H7 120.6 C6 C7 H7 120.6 C7 C8 C9 120.5(5) C7 C8 H8 119.8 C9 C8 H8 119.8 C8 C9 C10 118.1(5) C8 C9 H9 121.0 C10 C9 H9 121.0 N3 C10 C9 121.9(5) N3 C10 N4 118.1(4) C9 C10 N4 120.0(5) N5 C11 N4 117.3(4) N5 C11 C12 121.3(5) N4 C11 C12 121.4(5) C13 C12 C11 118.9(5) C13 C12 H12 120.5 C11 C12 H12 120.5 C14 C13 C12 120.5(5) C14 C13 H13 119.7 C12 C13 H13 119.7 C13 C14 C15 118.8(5) C13 C14 H14 120.6 C15 C14 H14 120.6 N5 C15 N6 119.5(4) N5 C15 C14 121.8(5) N6 C15 C14 118.7(5) N7 C16 N6 117.3(5) N7 C16 C17 122.8(5) N6 C16 C17 119.8(5) C18 C17 C16 119.1(5) C18 C17 H17 120.4 C16 C17 H17 120.4 C17 C18 C19 119.5(5) C17 C18 H18 120.3 C19 C18 H18 120.3 C20 C19 C18 119.4(5) C20 C19 H19 120.3 C18 C19 H19 120.3 N7 C20 C19 122.3(5) N7 C20 N8 116.4(4) C19 C20 N8 121.2(4) N2 C21 H21A 109.5 N2 C21 H21B 109.5 H21A C21 H21B 109.5 N2 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 N4 C22 H22A 109.5 N4 C22 H22B 109.5 H22A C22 H22B 109.5 N4 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 N8 C23 H23A 109.5 N8 C23 H23B 109.5 H23A C23 H23B 109.5 N8 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 N7 Co1 N1 89.60(16) N7 Co1 N3 176.40(17) N1 Co1 N3 90.47(16) N7 Co1 N5 90.08(16) N1 Co1 N5 176.56(16) N3 Co1 N5 89.63(17) N7 Co1 O1 90.66(14) N1 Co1 O1 94.56(14) N3 Co1 O1 92.93(15) N5 Co1 O1 88.87(14) C5 N1 C1 117.8(4) C5 N1 Co1 121.5(3) C1 N1 Co1 120.7(3) C5 N2 C6 121.2(4) C5 N2 C21 116.4(4) C6 N2 C21 117.3(4) C6 N3 C10 118.0(4) C6 N3 Co1 121.7(4) C10 N3 Co1 120.2(3) C11 N4 C10 119.9(4) C11 N4 C22 116.6(5) C10 N4 C22 117.6(5) C11 N5 C15 118.4(4) C11 N5 Co1 121.1(3) C15 N5 Co1 120.5(3) C15 N6 C16 122.9(4) C15 N6 H1N 107.(3) C16 N6 H1N 127.(3) C20 N7 C16 116.6(4) C20 N7 Co1 121.2(3) C16 N7 Co1 122.2(3) C20 N8 C1 119.0(4) C20 N8 C23 117.4(4) C1 N8 C23 116.6(4) F2' B1 F1' 114.5(9) F4 B1 F1 111.1(5) F4 B1 F2 109.2(5) F1 B1 F2 108.8(5) F4 B1 F3 111.7(5) F1 B1 F3 109.4(5) F2 B1 F3 106.6(5) F2' B1 F4' 110.8(10) F1' B1 F4' 106.8(9) F2' B1 F3' 115.0(9) F1' B1 F3' 105.5(9) F4' B1 F3' 103.4(10) F7' B2 F5' 111.7(16) F7 B2 F5 113.7(7) F7 B2 F6 112.1(7) F5 B2 F6 107.3(6) F7' B2 F8' 119.4(13) F5' B2 F8' 110.5(13) F7' B2 F6' 106.1(18) F5' B2 F6' 108.0(14) F8' B2 F6' 99.8(12) F7 B2 F8 110.9(6) F5 B2 F8 111.0(6) F6 B2 F8 101.0(6) C24 O1 Co1 140.5(4) O1 C24 C25 124.1(6) O1 C24 C26 120.3(5) C25 C24 C26 115.6(5) C24 C25 H25A 109.5 C24 C25 H25B 109.5 H25A C25 H25B 109.5 C24 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C24 C26 H26A 109.5 C24 C26 H26B 109.5 H26A C26 H26B 109.5 C24 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N1 1.361(6) C1 C2 1.378(7) C1 N8 1.400(6) C2 C3 1.380(7) C2 H2 0.95 C3 C4 1.364(7) C3 H3 0.95 C4 C5 1.392(7) C4 H4 0.95 C5 N1 1.354(6) C5 N2 1.392(6) C6 N3 1.351(6) C6 C7 1.385(8) C6 N2 1.398(7) C7 C8 1.363(9) C7 H7 0.95 C8 C9 1.388(8) C8 H8 0.95 C9 C10 1.390(8) C9 H9 0.95 C10 N3 1.363(6) C10 N4 1.414(7) C11 N5 1.348(6) C11 N4 1.404(7) C11 C12 1.409(7) C12 C13 1.368(8) C12 H12 0.95 C13 C14 1.358(8) C13 H13 0.95 C14 C15 1.403(7) C14 H14 0.95 C15 N5 1.359(6) C15 N6 1.371(7) C16 N7 1.366(6) C16 N6 1.384(6) C16 C17 1.385(7) C17 C18 1.354(8) C17 H17 0.95 C18 C19 1.383(8) C18 H18 0.95 C19 C20 1.377(7) C19 H19 0.95 C20 N7 1.361(6) C20 N8 1.395(6) C21 N2 1.474(6) C21 H21A 0.98 C21 H21B 0.98 C21 H21C 0.98 C22 N4 1.457(7) C22 H22A 0.98 C22 H22B 0.98 C22 H22C 0.98 C23 N8 1.500(7) C23 H23A 0.98 C23 H23B 0.98 C23 H23C 0.98 Co1 N7 1.938(4) Co1 N1 1.939(4) Co1 N3 1.940(4) Co1 N5 1.956(4) Co1 O1 2.223(3) N6 H1N 0.98(2) B1 F2' 1.289(13) B1 F4 1.373(7) B1 F1' 1.382(14) B1 F1 1.382(7) B1 F2 1.404(7) B1 F3 1.411(7) B1 F4' 1.418(18) B1 F3' 1.455(15) B2 F7' 1.32(2) B2 F5' 1.33(2) B2 F7 1.332(9) B2 F5 1.354(9) B2 F6 1.376(9) B2 F8' 1.394(18) B2 F6' 1.42(2) B2 F8 1.453(9) O1 C24 1.202(6) C24 C25 1.485(8) C24 C26 1.526(9) C25 H25A 0.98 C25 H25B 0.98 C25 H25C 0.98 C26 H26A 0.98 C26 H26B 0.98 C26 H26C 0.98