#------------------------------------------------------------------------------ #$Date: 2019-11-10 15:31:27 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225952 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515852.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_4515852 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 'C24 H23 B Co F4 N9, B F4' _chemical_formula_sum 'C24 H23 B2 Co F8 N9' _chemical_formula_weight 670.06 _chemical_name_common Alon92116 _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 _cell_angle_alpha 83.756(6) _cell_angle_beta 87.480(6) _cell_angle_gamma 77.894(6) _cell_formula_units_Z 2 _cell_length_a 10.090(5) _cell_length_b 11.516(5) _cell_length_c 12.743(6) _cell_measurement_reflns_used 9413 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 30.4553 _cell_measurement_theta_min 2.2997 _cell_volume 1438.8(12) _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 'SHELXTL XL 2014/7 (Bruker AXS, 2014)' _computing_structure_solution 'SHELXTL XT 2014/5 (Bruker AXS, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX II CCD' _diffrn_measurement_method 'omega- and phi-scans' _diffrn_radiation_monochromator 'TRIUMPH curved-crystal' _diffrn_radiation_type 'MoK\a ' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0286 _diffrn_reflns_av_unetI/netI 0.0236 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 29017 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 1.61 _diffrn_source 'fine-focus tube' _exptl_absorpt_coefficient_mu 0.681 _exptl_absorpt_correction_T_max 0.92 _exptl_absorpt_correction_T_min 0.78 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5 (Bruker AXS, 2014)' _exptl_crystal_colour 'clear orange' _exptl_crystal_density_diffrn 1.547 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 678 _exptl_crystal_size_max 0.495 _exptl_crystal_size_mid 0.312 _exptl_crystal_size_min 0.126 _refine_diff_density_max 1.442 _refine_diff_density_min -0.613 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 434 _refine_ls_number_reflns 6601 _refine_ls_number_restraints 110 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.0664 _refine_ls_R_factor_gt 0.0563 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+2.8248P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1545 _refine_ls_wR_factor_ref 0.1636 _reflns_number_gt 5643 _reflns_number_total 6601 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file oc7b00607_si_004.cif _cod_data_source_block Alon92116 _cod_original_cell_volume 1438.8(11) _cod_database_code 4515852 _shelx_res_file ; final_sq.res created by SHELXL-2014/7 TITL second_a.res in P-1 REM Old TITL second in P-1 REM SHELXT solution in P-1 REM R1 0.146, Rweak 0.007, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C60 B4 Co2 F2 N23 O4 CELL 0.71073 10.0896 11.5159 12.7427 83.756 87.480 77.894 ZERR 2.000 0.0045 0.0051 0.0057 0.006 0.006 0.006 LATT 1 SFAC C H B CO F N UNIT 48 46 4 2 16 18 LIST 4 TEMP -173.130 SIZE 0.126 0.312 0.495 SHEL 999 0.77 L.S. 20 ACTA 55 BOND $H FMAP 2 PLAN 5 RIGU B1 B2 F1 > F8 EADP B1 B1' EADP B2 B2' EADP F1 F1' EADP F2 F2' EADP F3 F3' EADP F4 F4' EADP F5 F5' EADP F6 F6' EADP F7 F7' EADP F8 F8' ABIN WGHT 0.088700 2.824800 FVAR 0.62324 0.81906 0.65068 0.77220 0.69900 C1 1 0.653243 0.099043 0.464090 11.00000 0.02495 0.02627 = 0.02505 0.00123 -0.00180 -0.01016 C2 1 0.682576 -0.011049 0.525769 11.00000 0.03037 0.03221 = 0.02783 0.00746 -0.00617 -0.01104 AFIX 43 H2 2 0.697169 -0.015179 0.599347 11.00000 -1.20000 AFIX 0 C3 1 0.689693 -0.112869 0.477115 11.00000 0.02505 0.02370 = 0.04177 0.00997 -0.00582 -0.00720 AFIX 43 H3 2 0.710397 -0.188842 0.516921 11.00000 -1.20000 AFIX 0 C4 1 0.666705 -0.104844 0.370068 11.00000 0.02960 0.01967 = 0.03836 -0.00020 -0.00614 -0.00523 AFIX 43 H4 2 0.670070 -0.174782 0.335929 11.00000 -1.20000 AFIX 0 C5 1 0.638596 0.007326 0.313313 11.00000 0.02742 0.02041 = 0.03038 -0.00183 -0.00558 -0.00418 C6 1 0.689113 0.081884 0.134975 11.00000 0.04155 0.02705 = 0.02473 -0.00557 -0.01004 0.00559 C7 1 0.755606 0.030289 0.048313 11.00000 0.06569 0.03184 = 0.02705 -0.00646 -0.00636 0.01198 AFIX 43 H7 2 0.744716 -0.045953 0.032752 11.00000 -1.20000 AFIX 0 C8 1 0.837554 0.092086 -0.014444 11.00000 0.06305 0.04887 = 0.02173 -0.00292 0.00510 0.02422 AFIX 43 H8 2 0.886124 0.057180 -0.072669 11.00000 -1.20000 AFIX 0 C9 1 0.849694 0.204744 0.006690 11.00000 0.03848 0.05018 = 0.02657 0.00714 0.00569 0.01107 AFIX 43 H9 2 0.908794 0.246525 -0.034680 11.00000 -1.20000 AFIX 0 C10 1 0.773143 0.255302 0.090077 11.00000 0.02751 0.03579 = 0.02096 0.00363 -0.00172 0.00481 C11 1 0.650829 0.454706 0.121338 11.00000 0.02846 0.02763 = 0.02047 0.00092 -0.00163 -0.00866 C12 1 0.626450 0.567237 0.063630 11.00000 0.03777 0.03213 = 0.02528 0.00449 -0.00130 -0.01250 AFIX 43 H12 2 0.694357 0.591468 0.017458 11.00000 -1.20000 AFIX 0 C13 1 0.501837 0.642491 0.075001 11.00000 0.04632 0.02176 = 0.02820 0.00349 -0.00948 -0.00725 AFIX 43 H13 2 0.482837 0.718686 0.035441 11.00000 -1.20000 AFIX 0 C14 1 0.405316 0.607308 0.143445 11.00000 0.03344 0.02325 = 0.03060 -0.00447 -0.00647 0.00038 AFIX 43 H14 2 0.318434 0.657474 0.150599 11.00000 -1.20000 AFIX 0 C15 1 0.438107 0.495981 0.202226 11.00000 0.02636 0.02162 = 0.02538 -0.00469 -0.00379 -0.00440 C16 1 0.379667 0.419994 0.379778 11.00000 0.02487 0.02040 = 0.03167 -0.00437 0.00433 -0.01053 C17 1 0.298625 0.467805 0.462829 11.00000 0.03301 0.02444 = 0.04425 -0.00903 0.01459 -0.01069 AFIX 43 H17 2 0.215220 0.522762 0.449740 11.00000 -1.20000 AFIX 0 C18 1 0.343458 0.432741 0.564464 11.00000 0.05127 0.02498 = 0.03761 -0.01354 0.02082 -0.01669 AFIX 43 H18 2 0.292344 0.466099 0.622339 11.00000 -1.20000 AFIX 0 C19 1 0.461718 0.349789 0.582144 11.00000 0.05207 0.02985 = 0.02396 -0.00740 0.00697 -0.02308 AFIX 43 H19 2 0.495401 0.328077 0.651532 11.00000 -1.20000 AFIX 0 C20 1 0.531610 0.297892 0.496087 11.00000 0.03458 0.02266 = 0.02473 -0.00323 0.00273 -0.01561 C21 1 0.563697 -0.081781 0.165612 11.00000 0.07221 0.03078 = 0.04658 -0.01069 -0.02117 -0.01139 AFIX 137 H21A 2 0.524132 -0.055151 0.096021 11.00000 -1.50000 H21B 2 0.494400 -0.105235 0.214931 11.00000 -1.50000 H21C 2 0.638996 -0.150235 0.159878 11.00000 -1.50000 AFIX 0 C22 1 0.887168 0.424212 0.063842 11.00000 0.03745 0.06369 = 0.04736 0.00989 0.00243 -0.01543 AFIX 137 H22A 2 0.875031 0.448274 -0.011863 11.00000 -1.50000 H22B 2 0.971394 0.364320 0.074559 11.00000 -1.50000 H22C 2 0.891892 0.494080 0.099986 11.00000 -1.50000 AFIX 0 C23 1 0.893700 0.312096 0.353280 11.00000 0.03289 0.03338 = 0.02817 -0.00055 -0.00573 -0.00671 C24 1 1.025661 0.332616 0.379657 11.00000 0.04138 0.08983 = 0.06727 -0.00146 -0.02196 -0.02555 AFIX 137 H24A 2 1.096375 0.287998 0.335707 11.00000 -1.50000 H24B 2 1.043324 0.305598 0.454294 11.00000 -1.50000 H24C 2 1.025890 0.418030 0.366681 11.00000 -1.50000 AFIX 0 CO1 4 0.601279 0.265350 0.277270 11.00000 0.02385 0.01700 = 0.01749 -0.00079 -0.00011 -0.00363 N1 6 0.633057 0.109162 0.359129 11.00000 0.02479 0.01950 = 0.02302 -0.00076 -0.00243 -0.00533 N2 6 0.614905 0.017814 0.205291 11.00000 0.05002 0.02098 = 0.03044 -0.00595 -0.01077 -0.00514 N3 6 0.695716 0.194652 0.155481 11.00000 0.02929 0.02415 = 0.01913 -0.00077 -0.00331 0.00209 N4 6 0.772943 0.373595 0.106733 11.00000 0.02462 0.03823 = 0.02594 0.00702 0.00256 -0.00451 N5 6 0.558810 0.419083 0.191512 11.00000 0.02286 0.02053 = 0.01967 -0.00113 -0.00104 -0.00434 N6 6 0.345321 0.464239 0.277632 11.00000 0.02108 0.02699 = 0.03829 -0.00143 -0.00092 -0.00229 AFIX 43 H6 2 0.260455 0.472771 0.259347 11.00000 -1.20000 AFIX 0 N7 6 0.493467 0.334460 0.395420 11.00000 0.02616 0.01795 = 0.02187 -0.00337 0.00231 -0.00933 N8 6 0.640220 0.203238 0.513496 11.00000 0.03616 0.03211 = 0.01973 -0.00171 -0.00350 -0.01077 AFIX 43 H8A 2 0.703247 0.208842 0.557170 11.00000 -1.20000 AFIX 0 N9 6 0.790064 0.298850 0.331512 11.00000 0.02584 0.02379 = 0.02610 0.00120 -0.00124 -0.00611 Mole 2 PART 1 B1 3 0.290777 0.197608 0.165225 21.00000 0.03341 0.04938 = 0.02578 -0.00323 -0.00196 -0.01418 F1 5 0.371631 0.171938 0.076476 21.00000 0.05036 0.04217 = 0.02585 -0.00297 0.00175 -0.01020 F2 5 0.371103 0.210411 0.247733 21.00000 0.04754 0.04217 = 0.03491 -0.01334 -0.01190 -0.00008 F3 5 0.199889 0.305221 0.137678 21.00000 0.04932 0.08423 = 0.04988 0.00737 -0.00788 0.00720 F4 5 0.227027 0.103752 0.197125 21.00000 0.11742 0.10728 = 0.06855 -0.01316 0.02079 -0.07775 PART 2 SAME B1 > F4 B1' 3 0.299408 0.180049 0.176298 -21.00000 0.03341 0.04938 = 0.02578 -0.00323 -0.00196 -0.01418 F1' 5 0.414377 0.228740 0.164374 -21.00000 0.05036 0.04217 = 0.02585 -0.00297 0.00175 -0.01020 F2' 5 0.257216 0.195484 0.280610 -21.00000 0.04754 0.04217 = 0.03491 -0.01334 -0.01190 -0.00008 F3' 5 0.167261 0.242767 0.159241 -21.00000 0.04932 0.08423 = 0.04988 0.00737 -0.00788 0.00720 F4' 5 0.308472 0.056399 0.179939 -21.00000 0.11742 0.10728 = 0.06855 -0.01316 0.02079 -0.07775 PART 0 MOLE 3 PART 1 B2 3 1.039852 0.333200 0.739774 31.00000 0.03205 0.05298 = 0.04303 0.00358 0.01030 -0.00075 F5 5 1.040144 0.321461 0.638848 31.00000 0.13564 0.11818 = 0.04691 -0.01371 0.01258 0.00140 F6 5 0.923305 0.400199 0.779682 31.00000 0.04503 0.07661 = 0.05909 0.00322 0.01191 0.01223 F7 5 1.078403 0.227983 0.804480 31.00000 0.06764 0.06909 = 0.06590 0.01470 -0.00412 0.00465 F8 5 1.145405 0.394149 0.750417 31.00000 0.07108 0.14619 = 0.09649 -0.00707 0.02208 -0.05075 PART 2 SAME B2 > F8 B2' 3 1.010831 0.325296 0.731342 -31.00000 0.03205 0.05298 = 0.04303 0.00358 0.01030 -0.00075 F5' 5 1.012223 0.348586 0.628565 -31.00000 0.13564 0.11818 = 0.04691 -0.01371 0.01258 0.00140 F6' 5 0.917565 0.398741 0.787997 -31.00000 0.04503 0.07661 = 0.05909 0.00322 0.01191 0.01223 F7' 5 1.009176 0.205927 0.762922 -31.00000 0.06764 0.06909 = 0.06590 0.01470 -0.00412 0.00465 F8' 5 1.140896 0.332562 0.762012 -31.00000 0.07108 0.14619 = 0.09649 -0.00707 0.02208 -0.05075 HKLF 4 REM second_a.res in P-1 REM R1 = 0.0563 for 5643 Fo > 4sig(Fo) and 0.0664 for all 6601 data REM 434 parameters refined using 110 restraints END WGHT 0.0887 2.8040 REM Highest difference peak 1.442, deepest hole -0.613, 1-sigma level 0.093 Q1 1 0.7124 0.2048 0.6188 11.00000 0.05 1.44 Q2 1 0.2148 0.2369 0.0927 11.00000 0.05 0.98 Q3 1 1.1108 0.3684 0.6833 11.00000 0.05 0.92 Q4 1 0.2888 0.0426 0.2045 11.00000 0.05 0.89 Q5 1 0.9356 0.2804 0.6671 11.00000 0.05 0.84 ; _shelx_res_checksum 73485 _shelx_hkl_file ; -1 0 0 4834.41 114.909 4 -1 0 0 4630.15 114.751 5 -1 0 0 4874.50 114.880 6 1 0 0 4836.67 114.867 6 1 0 0 4775.39 114.816 3 1 0 0 4846.88 115.075 2 1 0 0 4796.69 114.653 1 -2 0 0 47.4117 2.12362 5 -2 0 0 49.3821 2.34854 4 -2 0 0 48.5913 1.86432 6 2 0 0 49.9088 2.45447 2 2 0 0 47.3020 1.91482 6 2 0 0 47.5353 1.86317 1 2 0 0 47.4452 1.91868 3 -3 0 0 4057.33 99.6665 5 -3 0 0 4302.08 99.7888 4 3 0 0 4163.99 99.8001 2 3 0 0 4263.25 99.8831 6 3 0 0 4152.06 99.5479 1 3 0 0 4106.27 99.7709 3 -4 0 0 1506.11 36.1954 6 -4 0 0 1518.99 36.3780 4 -4 0 0 1508.20 36.2511 5 4 0 0 1492.90 36.0590 1 4 0 0 1507.57 36.1820 6 4 0 0 1470.67 36.1358 3 4 0 0 1483.56 36.4152 2 -5 0 0 576.587 14.6169 5 -5 0 0 581.677 14.8325 4 -5 0 0 587.437 14.5242 6 5 0 0 584.628 14.5513 6 5 0 0 565.020 14.9018 2 5 0 0 568.119 14.3558 1 5 0 0 575.404 14.4588 3 -6 0 0 14.1869 2.48018 4 -6 0 0 15.6289 2.39076 6 -6 0 0 17.8835 2.98120 5 6 0 0 12.7045 1.81031 6 6 0 0 14.1724 1.79432 3 6 0 0 20.2681 2.51629 1 6 0 0 16.0218 2.56763 2 -7 0 0 187.397 6.34043 5 -7 0 0 182.793 5.95479 6 -7 0 0 185.123 6.77183 4 7 0 0 189.943 6.16539 6 7 0 0 190.100 6.99966 2 7 0 0 184.471 6.03989 3 7 0 0 190.888 5.93356 1 -8 0 0 161.049 6.80385 4 -8 0 0 160.196 6.34014 5 8 0 0 170.147 5.82259 1 8 0 0 156.974 7.19614 2 8 0 0 163.659 5.97646 3 8 0 0 165.500 6.07168 6 -9 0 0 -1.9576 2.86115 5 -9 0 0 -3.3494 3.61670 4 9 0 0 6.02405 3.86654 2 9 0 0 3.86428 2.62158 3 9 0 0 -1.3730 2.67991 6 -10 0 0 106.104 7.47392 4 10 0 0 106.418 6.07388 3 10 0 0 108.712 8.18919 2 10 0 0 111.220 6.39165 6 -11 0 0 41.7790 7.69470 4 11 0 0 18.4016 3.85257 3 11 0 0 31.0127 5.64333 2 11 0 0 20.8521 4.08933 6 -12 0 0 -0.4346 5.52239 4 12 0 0 -0.1686 5.98953 2 12 0 0 3.98619 4.25468 6 -13 0 0 14.3061 6.59154 4 13 0 0 23.1924 7.22277 2 13 -1 0 -1.8312 6.87718 2 13 -1 0 -2.1224 4.72923 6 -13 1 0 4.74641 6.24861 4 12 -1 0 70.3658 7.41080 6 12 -1 0 81.3063 10.0007 2 -12 1 0 81.7037 8.60095 4 11 -1 0 -7.0131 3.70309 3 11 -1 0 13.2348 5.54852 2 11 -1 0 10.3152 4.05451 6 -11 1 0 8.39378 5.10970 4 10 -1 0 3.21737 3.38042 3 10 -1 0 9.35546 4.72220 2 10 -1 0 4.22628 3.39196 6 -10 1 0 3.81267 4.37796 4 9 -1 0 34.6607 4.92835 6 9 -1 0 42.2215 6.39908 2 9 -1 0 47.4517 4.96606 3 -9 1 0 35.3676 5.98202 4 8 -1 0 6.07137 2.45225 3 8 -1 0 0.72112 2.34577 6 8 -1 0 3.46882 3.48241 2 -8 1 0 -0.6632 3.09875 4 -8 1 0 5.11801 2.57691 5 7 -1 0 709.985 18.5938 2 7 -1 0 706.322 18.0248 3 7 -1 0 689.307 17.5304 1 7 -1 0 708.239 17.9367 6 -7 1 0 718.906 18.1077 5 -7 1 0 700.704 18.4348 4 6 -1 0 62.5192 3.44839 6 6 -1 0 55.2857 4.45605 2 6 -1 0 57.2081 3.43593 3 6 -1 0 59.0181 2.93901 1 -6 1 0 54.9058 2.98425 6 -6 1 0 59.8282 4.30329 4 -6 1 0 64.3274 3.64109 5 5 -1 0 12.9571 2.00547 1 5 -1 0 4.46389 1.56637 3 5 -1 0 8.96360 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983.323 24.2015 5 -1 -1 0 1052.19 24.1969 6 -1 -1 0 1016.30 24.1621 4 1 1 0 1003.47 24.1752 1 1 1 0 944.869 24.1188 2 1 1 0 1021.77 24.1479 6 -2 -1 0 3255.89 78.1644 6 -2 -1 0 3381.26 77.8087 4 -2 -1 0 3202.29 77.8920 5 2 1 0 3116.15 77.8690 2 2 1 0 3316.67 77.9307 1 2 1 0 3307.21 78.1654 6 2 1 0 3229.14 77.8205 3 -3 -1 0 2114.24 52.5548 6 -3 -1 0 2184.27 52.6306 5 -3 -1 0 2293.22 52.6655 4 3 1 0 2159.75 52.4112 3 3 1 0 2143.45 52.5506 6 3 1 0 2178.74 52.6764 2 3 1 0 2277.54 52.5949 1 -4 -1 0 476.279 11.8731 4 -4 -1 0 458.500 11.7717 5 -4 -1 0 463.912 11.6204 6 4 1 0 450.378 11.4301 3 4 1 0 463.703 11.6685 1 4 1 0 449.769 11.9237 2 4 1 0 462.168 11.6401 6 -5 -1 0 15.9693 2.75472 5 -5 -1 0 9.65990 1.41019 6 -5 -1 0 10.4785 2.11003 4 5 1 0 12.9776 2.18782 2 5 1 0 12.5934 2.46427 1 5 1 0 11.5221 2.07283 3 5 1 0 8.40680 1.49943 6 -6 -1 0 270.142 7.55766 6 -6 -1 0 275.777 7.82296 5 -6 -1 0 270.673 8.07226 4 6 1 0 251.147 8.09810 2 6 1 0 269.952 7.56812 1 6 1 0 274.550 7.64876 6 6 1 0 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3.35035 1 -9 -6 0 8.61027 2.77517 6 -9 -6 0 3.97398 3.62890 4 -9 -6 0 7.88856 3.42908 5 9 6 0 1.46904 3.82313 1 9 6 0 15.5423 3.97241 2 -10 -6 0 0.21276 3.03148 6 -10 -6 0 -3.1692 3.81603 4 -10 -6 0 3.19186 3.68310 5 10 6 0 1.78212 4.11219 1 10 6 0 5.62737 4.34484 2 -11 -6 0 -4.4053 3.77144 5 -11 -6 0 -1.3904 4.08470 6 -11 -6 0 0.14074 4.27746 4 11 6 0 0.92896 4.98408 2 11 6 0 2.55803 4.43629 1 -12 -6 0 1.54404 4.87896 4 12 6 0 -3.2095 4.75519 1 12 6 0 3.87372 5.65915 2 -13 -6 0 8.29166 5.25985 4 13 6 0 7.02840 6.40639 2 -14 -6 0 52.2679 9.44853 4 14 6 0 42.4721 7.75119 2 11 -7 0 1.53591 3.86712 6 11 -7 0 11.9396 6.25984 2 11 -7 0 2.11510 5.52688 3 -11 7 0 3.49267 7.72960 4 10 -7 0 10.4342 3.56167 6 10 -7 0 18.4977 5.79496 2 10 -7 0 7.24402 5.23822 3 -10 7 0 20.9453 6.69070 4 9 -7 0 8.09133 3.16392 6 9 -7 0 11.1947 4.59580 3 9 -7 0 8.15919 5.07130 2 -9 7 0 12.8943 5.96718 4 8 -7 0 112.043 5.70686 6 8 -7 0 121.453 8.12182 2 8 -7 0 122.793 7.81654 3 -8 7 0 114.712 8.78568 4 7 -7 0 100.092 4.96070 6 7 -7 0 102.345 6.85772 3 7 -7 0 108.973 7.27376 2 -7 7 0 115.159 7.78754 4 6 -7 0 -1.6400 2.94031 3 6 -7 0 -2.2736 3.34733 2 6 -7 0 -0.1341 1.91840 6 -6 7 0 5.57300 3.94149 4 -6 7 0 3.43195 3.04283 5 5 -7 0 233.282 6.70100 6 5 -7 0 228.485 8.22687 2 5 -7 0 231.955 8.20695 3 -5 7 0 241.716 8.60688 4 -5 7 0 231.214 8.17049 5 4 -7 0 324.728 9.66447 2 4 -7 0 318.231 8.43174 6 4 -7 0 299.550 8.37749 6 4 -7 0 333.881 9.74652 3 -4 7 0 342.056 10.1584 4 -4 7 0 320.423 9.71707 5 3 -7 0 619.844 15.6604 3 3 -7 0 615.864 15.4271 2 -3 7 0 597.351 15.6994 5 -3 7 0 533.924 14.6982 1 2 -7 0 322.925 9.17056 4 2 -7 0 320.606 9.07117 3 2 -7 0 328.735 8.88375 2 -2 7 0 303.512 9.15456 5 -2 7 0 293.334 8.28817 1 1 -7 0 39.0340 3.02973 3 1 -7 0 40.2816 3.16666 2 1 -7 0 33.6884 3.51821 4 -1 7 0 32.6290 3.42441 5 -1 7 0 40.5119 2.49212 1 0 -7 0 72.7384 3.35981 2 0 -7 0 67.9469 4.20473 5 0 -7 0 66.0856 3.78527 4 0 -7 0 67.5686 3.22914 3 0 7 0 71.2297 3.12269 1 -1 -7 0 617.501 15.7526 4 -1 -7 0 615.126 16.0879 5 -1 -7 0 614.339 15.3308 3 1 7 0 600.146 15.5856 1 -2 -7 0 314.152 9.18141 5 -2 -7 0 312.498 7.95867 6 -2 -7 0 304.440 8.08865 3 -2 -7 0 313.958 8.80312 4 -2 -7 0 324.222 7.89368 6 2 7 0 299.032 8.67917 1 2 7 0 308.107 8.27647 2 -3 -7 0 162.223 5.98487 5 -3 -7 0 164.188 5.64263 4 -3 -7 0 167.045 4.60465 6 -3 -7 0 164.139 4.73611 6 -3 -7 0 160.777 4.50648 3 3 7 0 171.519 5.61236 1 3 7 0 152.309 4.97257 2 -4 -7 0 314.402 8.28903 6 -4 -7 0 313.331 9.46678 5 -4 -7 0 334.452 9.10195 4 -4 -7 0 306.130 8.32119 6 4 7 0 313.450 8.58455 2 4 7 0 315.333 9.22287 1 -5 -7 0 309.999 8.93492 4 -5 -7 0 306.157 9.39143 5 -5 -7 0 295.665 8.23520 6 5 7 0 301.151 8.53536 2 5 7 0 292.614 9.07245 1 -6 -7 0 457.640 12.8298 4 -6 -7 0 467.251 13.3091 5 -6 -7 0 478.494 12.3265 6 6 7 0 460.147 12.9902 1 6 7 0 466.761 12.5685 2 -7 -7 0 15.4394 2.31654 6 -7 -7 0 13.5533 3.10754 5 -7 -7 0 10.5051 3.03850 4 7 7 0 14.8481 3.23527 1 7 7 0 12.6236 2.90089 2 -8 -7 0 19.4000 2.86413 6 -8 -7 0 14.6650 3.47614 5 -8 -7 0 18.1366 3.46316 4 8 7 0 19.6180 3.49694 2 8 7 0 12.4378 3.66709 1 -9 -7 0 -0.3177 3.55028 5 -9 -7 0 -0.4533 2.81965 6 -9 -7 0 -0.6518 3.54511 4 9 7 0 -1.8730 3.76737 2 9 7 0 -3.6058 4.06066 1 -10 -7 0 57.2555 5.90937 6 -10 -7 0 71.7894 7.03094 5 -10 -7 0 57.5311 6.70601 4 10 7 0 59.6025 7.25282 1 10 7 0 58.7303 7.21258 2 -11 -7 0 20.1494 4.49583 5 -11 -7 0 19.3093 4.73264 4 -11 -7 0 14.4594 3.68244 6 11 7 0 20.8746 5.08689 1 11 7 0 18.3505 5.16794 2 -12 -7 0 -2.9431 4.81012 4 12 7 0 -7.0586 5.40918 2 12 7 0 3.76685 5.15878 1 -13 -7 0 5.14435 5.43446 4 13 7 0 6.19668 6.28331 2 13 7 0 1.01842 6.02620 1 10 -8 0 7.42684 5.83441 2 10 -8 0 1.14400 5.30940 3 10 -8 0 -0.3252 3.34900 6 -10 8 0 3.32204 6.88469 4 9 -8 0 2.10504 5.25977 2 9 -8 0 -8.4396 4.59529 3 9 -8 0 2.25042 3.08912 6 -9 8 0 6.42190 6.30253 4 8 -8 0 -1.6547 2.73223 6 8 -8 0 -1.0783 4.67928 2 8 -8 0 -0.1778 4.35766 3 -8 8 0 2.80605 5.37176 4 7 -8 0 51.6652 6.62780 3 7 -8 0 50.3219 6.99559 2 7 -8 0 44.9541 4.24353 6 -7 8 0 49.3779 7.50661 4 6 -8 0 189.664 6.22566 6 6 -8 0 193.460 8.32664 2 6 -8 0 196.861 8.33360 3 -6 8 0 197.708 9.02925 4 5 -8 0 6.47198 3.26505 2 5 -8 0 4.70343 2.99664 3 5 -8 0 5.18307 1.79601 6 -5 8 0 3.00903 3.73576 4 -5 8 0 5.95815 3.10270 5 4 -8 0 3.13186 2.80108 2 4 -8 0 2.85194 2.55803 3 4 -8 0 2.07482 1.43058 6 -4 8 0 0.18659 3.49741 4 -4 8 0 -4.5135 2.79429 5 3 -8 0 175.786 6.76391 3 3 -8 0 186.756 6.63848 2 -3 8 0 179.200 6.99680 5 2 -8 0 215.882 7.17240 3 2 -8 0 222.402 7.39815 4 2 -8 0 232.214 7.04344 2 -2 8 0 204.962 6.30594 1 -2 8 0 209.649 7.51256 5 1 -8 0 495.039 12.9920 3 1 -8 0 509.032 12.7968 2 1 -8 0 475.863 13.1578 4 -1 8 0 465.674 13.2990 5 -1 8 0 484.894 12.6515 1 0 -8 0 5.80441 1.85310 2 0 -8 0 2.87502 1.62021 3 0 -8 0 -0.7470 2.18027 4 0 8 0 3.89056 1.51795 1 -1 -8 0 52.0586 2.91668 3 -1 -8 0 48.3084 4.27929 5 -1 -8 0 49.8723 3.89204 4 1 8 0 43.8443 3.13517 1 -2 -8 0 71.2851 3.11532 3 -2 -8 0 72.4628 4.69677 5 -2 -8 0 79.6524 2.94917 6 -2 -8 0 83.5531 2.70975 6 -2 -8 0 81.2472 4.33168 4 2 8 0 78.0735 4.04829 1 -3 -8 0 286.749 7.39559 6 -3 -8 0 289.484 8.47668 4 -3 -8 0 273.713 7.43435 6 -3 -8 0 271.372 8.82539 5 -3 -8 0 278.406 7.42652 3 3 8 0 287.084 8.48905 1 -4 -8 0 274.287 8.23449 4 -4 -8 0 269.062 7.32412 6 -4 -8 0 261.100 8.64270 5 4 8 0 278.257 8.48058 1 4 8 0 258.930 7.62561 2 -5 -8 0 1144.64 28.2940 6 -5 -8 0 1135.15 29.3766 5 -5 -8 0 1158.01 28.9080 4 5 8 0 1170.43 28.5154 2 5 8 0 1163.85 29.1385 1 -6 -8 0 111.957 6.41315 5 -6 -8 0 108.026 5.69499 4 -6 -8 0 111.025 4.68657 6 6 8 0 126.703 5.21281 2 6 8 0 115.179 5.95603 1 -7 -8 0 2.14245 3.03207 4 -7 -8 0 3.85733 2.33213 6 -7 -8 0 12.9838 3.45992 5 7 8 0 7.62879 3.42300 1 7 8 0 11.4807 2.92326 2 -8 -8 0 43.6810 6.27099 5 -8 -8 0 34.8043 4.68483 6 -8 -8 0 35.4190 5.59831 4 8 8 0 39.9404 5.51768 2 8 8 0 40.6146 6.25248 1 -9 -8 0 85.3876 6.70850 4 -9 -8 0 89.2768 5.97605 6 -9 -8 0 93.1506 7.52698 5 9 8 0 90.1423 7.14045 2 9 8 0 92.7213 7.44753 1 -10 -8 0 60.3684 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5.35428 3 4 -9 0 43.8481 5.16759 2 -4 9 0 29.7059 5.50177 5 -4 9 0 34.4858 5.88891 4 3 -9 0 20.6714 3.07368 2 3 -9 0 19.9740 2.95476 3 -3 9 0 17.9969 3.24036 5 2 -9 0 89.9180 5.18971 3 2 -9 0 106.265 5.18011 2 2 -9 0 104.021 5.59539 4 -2 9 0 101.567 4.13295 1 -2 9 0 101.662 5.81754 5 1 -9 0 1.50962 2.15541 3 1 -9 0 1.35301 2.55832 4 1 -9 0 3.12382 2.32636 2 -1 9 0 6.42500 1.74684 1 -1 9 0 0.61039 2.53772 5 0 -9 0 92.0122 4.95187 4 0 -9 0 88.0326 4.20676 2 0 -9 0 83.5011 4.28952 3 0 9 0 83.8582 3.95067 1 -1 -9 0 42.7005 3.31839 3 -1 -9 0 49.4510 4.87782 5 -1 -9 0 53.8057 4.27179 4 1 9 0 51.4887 3.51902 2 1 9 0 44.5207 3.52244 1 -2 -9 0 234.639 8.35375 5 -2 -9 0 246.088 7.02186 3 -2 -9 0 245.361 7.90093 4 2 9 0 248.870 7.71389 1 -3 -9 0 257.702 8.20343 4 -3 -9 0 254.083 6.96925 6 -3 -9 0 257.849 6.89293 6 -3 -9 0 255.200 7.06625 3 -3 -9 0 258.023 8.68048 5 3 9 0 253.699 8.24775 1 -4 -9 0 41.1551 2.93272 6 -4 -9 0 40.5329 4.38641 4 -4 -9 0 37.9614 4.78081 5 4 9 0 35.0829 4.64416 1 -5 -9 0 221.783 6.65042 6 -5 -9 0 232.588 7.80226 4 -5 -9 0 218.454 8.38643 5 5 9 0 230.371 8.21612 1 5 9 0 216.678 7.06704 2 -6 -9 0 1723.85 43.5414 5 -6 -9 0 1697.71 42.2941 6 -6 -9 0 1731.94 42.9522 4 6 9 0 1763.51 43.2686 1 6 9 0 1768.50 42.5258 2 -7 -9 0 771.585 20.7373 4 -7 -9 0 770.829 20.0449 6 -7 -9 0 788.285 21.4668 5 7 9 0 796.874 21.1700 1 7 9 0 794.160 20.4191 2 -8 -9 0 176.407 8.00864 4 -8 -9 0 190.723 9.09802 5 -8 -9 0 185.441 7.17099 6 8 9 0 186.216 7.73080 2 8 9 0 184.670 8.55414 1 -9 -9 0 68.8760 5.86332 6 -9 -9 0 82.0210 7.83063 5 -9 -9 0 79.4823 6.77423 4 9 9 0 77.2788 6.98410 2 9 9 0 70.3816 7.35515 1 -10 -9 0 77.2693 6.51062 6 -10 -9 0 78.0146 8.35298 5 -10 -9 0 86.3157 7.37755 4 10 9 0 95.2345 8.59610 1 10 9 0 84.8729 7.89646 2 -11 -9 0 43.1299 6.72191 6 -11 -9 0 55.0566 8.39948 5 11 9 0 53.6037 8.33364 1 -12 -9 0 42.3048 8.74911 5 -12 -9 0 28.1817 4.69869 6 -12 -9 0 29.2788 5.40841 4 12 9 0 37.0720 6.24794 1 -13 -9 0 1.65118 5.47305 4 13 9 0 0.07940 5.94451 1 -9 10 0 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5.64354 4 -6 1 3 143.893 5.39971 3 5 -1 -3 520.844 12.9171 6 5 -1 -3 488.164 12.9605 1 5 -1 -3 499.474 13.3933 2 -5 1 3 526.126 13.1599 3 -5 1 3 494.377 12.8330 6 -5 1 3 493.991 13.2363 4 4 -1 -3 25.5836 3.17065 2 4 -1 -3 28.9116 2.82199 1 4 -1 -3 23.1024 2.72217 6 4 -1 -3 25.1390 2.37672 6 -4 1 3 20.0926 2.86720 4 -4 1 3 28.1891 2.16077 6 -4 1 3 26.9752 2.86026 3 3 -1 -3 172.446 4.86421 6 3 -1 -3 173.214 4.89478 6 3 -1 -3 175.841 5.16085 1 3 -1 -3 169.726 5.43170 2 -3 1 3 157.773 5.10122 4 -3 1 3 182.039 5.24862 3 -3 1 3 173.195 4.82753 6 2 -1 -3 96.0091 3.10531 6 2 -1 -3 101.700 3.47851 1 2 -1 -3 91.6092 3.61374 2 2 -1 -3 101.317 3.11136 6 -2 1 3 94.4200 3.21400 4 -2 1 3 96.4925 3.01216 6 -2 1 3 100.632 3.48558 3 1 -1 -3 5381.48 130.612 6 1 -1 -3 5716.01 131.586 1 1 -1 -3 5696.51 130.544 6 1 -1 -3 5381.40 130.748 2 -1 1 3 5363.62 130.783 6 -1 1 3 5379.30 131.238 4 -1 1 3 5399.04 131.634 3 0 -1 -3 78.9301 2.60892 6 0 -1 -3 73.9741 2.85071 2 0 -1 -3 74.2174 2.77831 1 0 -1 -3 74.4709 2.52115 6 0 -1 -3 81.5897 2.77039 5 0 1 3 75.7152 2.77259 3 0 1 3 74.6395 2.51708 6 -1 -1 -3 772.181 18.8882 5 -1 -1 -3 752.384 18.7101 1 -1 -1 -3 784.038 18.6410 6 1 1 3 742.417 18.6416 3 1 1 3 774.805 18.8269 2 1 1 3 785.235 18.6360 6 -2 -1 -3 1978.45 48.4556 1 -2 -1 -3 2033.70 48.4488 6 -2 -1 -3 2068.16 48.3184 4 -2 -1 -3 2012.02 48.7378 5 2 1 3 2041.05 48.4357 6 2 1 3 2043.01 48.5955 2 2 1 3 1967.41 48.3766 3 -3 -1 -3 331.828 8.46543 6 -3 -1 -3 325.987 8.93271 5 -3 -1 -3 347.241 8.46867 4 -3 -1 -3 320.549 8.34965 1 3 1 3 326.171 8.43946 6 3 1 3 325.024 8.33152 3 3 1 3 318.464 8.71425 2 -4 -1 -3 2533.88 62.0727 1 -4 -1 -3 2675.69 62.2131 4 -4 -1 -3 2588.13 62.5811 5 -4 -1 -3 2564.03 62.1978 6 4 1 3 2634.74 62.4032 2 4 1 3 2617.26 62.1965 6 4 1 3 2516.37 62.0391 3 -5 -1 -3 684.286 17.2771 6 -5 -1 -3 676.299 17.7300 5 -5 -1 -3 711.701 17.3831 4 5 1 3 670.650 17.0645 3 5 1 3 691.684 17.1057 1 5 1 3 697.407 17.2956 6 5 1 3 702.974 17.6217 2 -6 -1 -3 162.402 5.31975 6 -6 -1 -3 169.288 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10.0236 6 4 -2 -3 383.313 10.5707 2 4 -2 -3 394.537 10.1855 1 -4 2 3 374.941 10.4456 4 3 -2 -3 2243.69 55.1194 2 3 -2 -3 2300.21 54.7725 6 3 -2 -3 2369.99 54.7855 6 3 -2 -3 2305.16 54.9332 1 -3 2 3 2205.23 55.0171 4 2 -2 -3 37.2843 2.89739 2 2 -2 -3 37.5429 1.97130 6 2 -2 -3 40.6469 2.49051 1 2 -2 -3 42.4705 1.95448 6 -2 2 3 36.3639 2.53125 3 -2 2 3 37.6811 2.52190 4 1 -2 -3 39.8579 2.64763 2 1 -2 -3 41.4548 2.32023 1 1 -2 -3 42.1135 1.81588 6 1 -2 -3 42.0690 1.83526 6 -1 2 3 34.2357 1.97333 4 -1 2 3 40.5050 2.32182 3 0 -2 -3 358.869 8.87493 5 0 -2 -3 350.455 8.65987 6 0 -2 -3 356.270 8.96459 1 0 -2 -3 342.104 9.02187 2 0 -2 -3 348.724 8.67492 6 0 2 3 345.832 8.87500 3 -1 -2 -3 8352.12 196.141 6 -1 -2 -3 8111.70 197.088 1 -1 -2 -3 8481.68 195.986 6 -1 -2 -3 8319.55 197.792 5 1 2 3 8025.23 196.102 2 1 2 3 7949.71 196.012 3 1 2 3 8157.13 196.174 6 -2 -2 -3 1981.91 47.0103 6 -2 -2 -3 2005.92 47.3759 5 -2 -2 -3 1933.28 47.1598 1 2 2 3 1894.71 46.9312 3 2 2 3 1983.51 47.2659 2 2 2 3 1973.06 47.0215 6 -3 -2 -3 836.193 21.9986 5 -3 -2 -3 886.360 21.7115 1 -3 -2 -3 931.989 21.5724 4 -3 -2 -3 897.786 21.6428 6 3 2 3 892.637 21.6360 6 3 2 3 881.348 21.4502 3 3 2 3 887.536 21.9004 2 -4 -2 -3 4.67161 1.80508 5 -4 -2 -3 4.13015 1.52038 4 -4 -2 -3 2.58062 1.21107 6 -4 -2 -3 3.95361 1.20919 1 4 2 3 2.63591 1.89924 2 4 2 3 3.25603 1.08175 3 4 2 3 4.54411 1.31057 6 -5 -2 -3 25.1129 3.42389 5 -5 -2 -3 22.5354 2.45069 6 -5 -2 -3 30.2251 2.91424 4 5 2 3 22.8764 2.03905 3 5 2 3 21.3276 2.73894 1 5 2 3 25.7347 3.26670 2 5 2 3 22.4024 2.61271 6 -6 -2 -3 489.613 12.7599 4 -6 -2 -3 484.754 13.1746 5 -6 -2 -3 488.176 12.6639 6 6 2 3 483.405 13.0821 2 6 2 3 469.722 12.2124 3 6 2 3 485.840 12.6595 6 6 2 3 490.647 12.5628 1 -7 -2 -3 303.756 8.80799 4 -7 -2 -3 294.997 8.59476 6 -7 -2 -3 302.233 9.30636 5 7 2 3 295.532 8.66656 6 7 2 3 285.149 9.16106 2 7 2 3 290.220 8.39804 1 7 2 3 284.314 8.10581 3 -8 -2 -3 148.612 6.90063 5 -8 -2 -3 140.077 5.63276 6 -8 -2 -3 145.387 6.36024 4 8 2 3 146.192 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15.2021 4.47019 3 0 -1 -17 110.023 8.28645 1 0 1 17 117.919 8.38944 3 -1 -1 -17 81.6478 7.95835 1 1 1 17 98.6497 8.30652 3 -2 -1 -17 20.4829 4.88569 1 2 1 17 27.2736 4.99612 3 -3 -1 -17 2.94437 4.38743 1 -3 -1 -17 -7.3182 5.02812 5 3 1 17 -0.6654 4.63152 3 -4 -1 -17 -0.6481 5.52815 5 4 1 17 3.08674 4.96422 3 -5 -1 -17 4.43405 5.78963 5 5 1 17 -3.9883 5.21342 3 4 -2 -17 27.0148 4.66860 6 3 -2 -17 29.0597 5.45467 1 3 -2 -17 37.8518 4.68912 6 -3 2 17 34.9100 4.96587 3 2 -2 -17 58.2966 6.99150 6 2 -2 -17 51.9787 7.53650 1 -2 2 17 60.0376 7.81439 3 1 -2 -17 23.1481 4.78506 1 1 -2 -17 21.4905 4.09988 6 -1 2 17 26.7008 4.73069 3 0 -2 -17 -3.1804 4.26466 1 0 -2 -17 -3.5534 3.57966 6 0 2 17 -1.2046 4.19157 3 -1 -2 -17 84.2853 7.23129 6 -1 -2 -17 80.7936 8.19296 1 1 2 17 92.1816 8.45683 3 -2 -2 -17 218.028 10.3710 1 -2 -2 -17 206.940 9.33184 6 2 2 17 232.271 10.5090 3 -3 -2 -17 121.250 8.17254 1 -3 -2 -17 91.5353 9.51391 5 3 2 17 100.213 8.93997 3 -4 -2 -17 3.97620 5.33048 5 -4 -2 -17 5.55806 4.65535 1 4 2 17 9.80991 5.02521 3 -5 -2 -17 50.0335 10.0223 5 5 2 17 35.2661 5.83580 3 4 -3 -17 12.6506 4.47407 6 3 -3 -17 37.0342 8.29539 1 3 -3 -17 41.0638 6.84477 6 -3 3 17 36.4975 6.24251 3 2 -3 -17 1.08487 3.89730 6 2 -3 -17 0.13064 4.45039 1 -2 3 17 -4.0188 4.17873 3 1 -3 -17 23.9869 4.15495 6 1 -3 -17 25.8853 4.98924 1 -1 3 17 27.5480 4.79277 3 0 -3 -17 60.0741 6.77036 6 0 -3 -17 67.5261 8.11961 1 0 3 17 75.0961 8.23576 3 0 3 17 72.9883 9.75975 2 -1 -3 -17 49.9626 7.66413 1 -1 -3 -17 39.7283 6.60973 6 1 3 17 43.9233 7.92024 3 1 3 17 53.9053 8.93019 2 -2 -3 -17 40.4922 6.42545 6 -2 -3 -17 52.4221 7.79385 1 2 3 17 42.6755 5.39392 3 2 3 17 42.5396 8.28818 2 -3 -3 -17 1.67415 4.28568 1 -3 -3 -17 -1.4837 3.46112 6 -3 -3 -17 -1.9903 7.08883 5 3 3 17 3.15458 5.26279 2 3 3 17 -0.5542 4.65194 3 -4 -3 -17 38.0463 5.96099 5 -4 -3 -17 37.2946 5.29157 1 -4 -3 -17 30.5779 4.54058 6 4 3 17 36.9778 6.36774 2 4 3 17 52.0948 8.55513 3 -5 -3 -17 105.040 10.1202 5 5 3 17 98.6263 10.4014 2 5 3 17 112.339 9.40651 3 3 -4 -17 22.8466 4.34113 6 -3 4 17 13.6372 5.28423 2 2 -4 -17 17.8611 4.12492 6 2 -4 -17 14.8619 5.12947 1 -2 4 17 21.1900 5.29330 2 -2 4 17 13.4720 4.56004 3 1 -4 -17 29.4344 4.21088 6 1 -4 -17 28.4872 5.28220 1 -1 4 17 26.1571 4.83515 3 -1 4 17 29.9905 5.60947 2 0 -4 -17 1.49559 4.51131 1 0 -4 -17 -0.7827 3.58266 6 0 4 17 -1.7860 4.31785 3 0 4 17 -8.7181 5.09112 2 -1 -4 -17 13.2599 4.71604 1 -1 -4 -17 10.7137 3.71383 6 1 4 17 10.5284 4.55535 3 1 4 17 16.4139 5.48266 2 -2 -4 -17 99.0602 8.22975 1 -2 -4 -17 97.7345 7.00668 6 2 4 17 107.435 8.85748 3 2 4 17 91.0551 9.56590 2 -3 -4 -17 91.8147 8.35086 1 -3 -4 -17 80.4462 7.14360 6 3 4 17 89.4686 8.63993 3 3 4 17 83.5187 9.86614 2 -4 -4 -17 34.9945 5.34209 1 -4 -4 -17 26.1547 5.56609 5 -4 -4 -17 25.2700 4.17953 6 4 4 17 21.7895 6.21351 2 4 4 17 27.6705 5.23395 3 -5 -4 -17 -3.0852 4.55791 1 -5 -4 -17 -1.7250 5.24058 5 5 4 17 5.46293 6.10756 2 2 -5 -17 10.7654 4.01179 6 -2 5 17 13.0301 5.46365 2 -2 5 17 11.7406 4.86468 3 1 -5 -17 0.93273 4.63829 1 1 -5 -17 -5.0255 3.52986 6 -1 5 17 6.21844 5.25700 2 -1 5 17 2.43433 4.32157 3 0 -5 -17 13.1284 3.75449 6 0 -5 -17 7.93096 4.83974 1 0 5 17 11.2182 5.69890 2 0 5 17 8.33774 4.44392 3 -1 -5 -17 7.63206 4.67164 1 -1 -5 -17 4.13322 3.41539 6 1 5 17 1.65363 5.43211 2 1 5 17 4.34331 4.39490 3 -2 -5 -17 -2.1327 3.43724 6 -2 -5 -17 -1.0273 4.53660 1 2 5 17 5.41736 5.63317 2 2 5 17 2.10750 4.47464 3 -3 -5 -17 6.55591 3.70991 6 -3 -5 -17 6.84160 4.74739 1 3 5 17 1.47586 5.73168 2 3 5 17 1.95952 4.62419 3 -4 -5 -17 36.6222 6.82401 5 -4 -5 -17 34.6250 4.32415 6 -4 -5 -17 43.4840 5.70757 1 4 5 17 57.9469 9.63202 2 -5 -5 -17 91.8936 8.07088 6 -5 -5 -17 77.8648 8.48898 1 -5 -5 -17 73.7848 10.0850 5 5 5 17 106.206 10.5927 2 1 -6 -17 -6.8637 5.30104 6 -1 6 17 6.00111 4.59506 3 -1 6 17 6.95610 5.62143 2 0 -6 -17 -2.4633 3.29547 6 0 -6 -17 -2.3907 5.48616 1 0 6 17 0.38649 4.44595 3 0 6 17 4.87595 5.73763 2 -1 -6 -17 4.85508 3.49185 6 -1 -6 -17 2.59544 4.81322 1 1 6 17 8.25451 5.75595 2 1 6 17 3.44920 4.34072 3 -2 -6 -17 7.19509 4.94920 1 -2 -6 -17 5.89754 3.57282 6 2 6 17 11.4602 6.02402 2 2 6 17 7.24784 4.50826 3 -3 -6 -17 -2.5521 3.43154 6 -3 -6 -17 1.74110 4.82363 1 3 6 17 -3.6857 5.98556 2 3 6 17 -1.3124 7.53348 3 -4 -6 -17 1.61555 4.89212 1 4 6 17 1.93106 6.50136 2 0 7 17 17.9748 4.82614 3 1 7 17 14.2022 4.58965 3 1 7 17 23.5825 7.35789 2 2 7 17 1.43152 7.25963 2 2 7 17 -2.1858 4.87073 3 0 0 -18 6.22536 4.60879 1 -1 0 -18 2.80728 4.53347 1 0 -1 -18 19.5058 5.06618 1 -1 -1 -18 21.1257 5.18523 1 -2 -1 -18 2.54887 4.58472 1 1 -2 -18 80.8605 7.79011 6 0 -2 -18 53.0532 7.15319 6 0 -2 -18 40.6853 6.38258 1 -1 -2 -18 64.0806 8.41041 1 1 2 18 74.8374 12.6958 3 -2 -2 -18 -1.6083 4.67470 1 2 2 18 8.69711 6.49150 3 0 -3 -18 -1.7682 3.85035 6 -1 -3 -18 33.0036 6.78108 1 -1 -3 -18 40.1055 6.75298 6 1 3 18 47.1637 6.29002 3 -2 -3 -18 152.889 8.49514 6 -2 -3 -18 165.056 10.0300 1 2 3 18 164.990 10.0201 3 -1 -4 -18 34.1641 4.45775 6 1 4 18 45.1064 6.68592 2 1 4 18 24.6006 5.88804 3 2 4 18 -2.3890 4.77406 3 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 0.4935 _exptl_absorpt_correction_T_min 0.4171 _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 0.71046 10.085 11.509 12.744 83.684 87.522 78.071 ) ; _shelx_hkl_checksum 20902 _shelx_fab_file ; 1 0 0 24.49 0.00 2 0 0 7.72 0.00 3 0 0 11.08 0.00 4 0 0 14.06 0.00 5 0 0 7.91 0.00 6 0 0 3.77 0.00 7 0 0 3.85 0.00 8 0 0 4.56 0.00 9 0 0 3.69 0.00 10 0 0 1.48 0.00 11 0 0 0.62 0.00 12 0 0 0.95 0.00 -12 1 0 1.13 0.00 -11 1 0 0.99 0.00 -10 1 0 0.68 0.00 -9 1 0 2.31 0.00 -8 1 0 4.64 0.00 -7 1 0 5.11 0.00 -6 1 0 4.01 0.00 -5 1 0 4.78 0.00 -4 1 0 11.64 0.00 -3 1 0 15.67 0.00 -2 1 0 8.26 0.00 -1 1 0 10.82 0.00 0 1 0 31.31 0.00 1 1 0 34.61 0.00 2 1 0 15.00 0.00 3 1 0 6.46 0.00 4 1 0 11.21 0.00 5 1 0 10.18 0.00 6 1 0 5.14 0.00 7 1 0 3.14 0.00 8 1 0 3.51 0.00 9 1 0 4.00 0.00 10 1 0 2.71 0.00 11 1 0 0.91 0.00 12 1 0 0.56 0.00 -12 2 0 0.85 0.00 -11 2 0 1.35 0.00 -10 2 0 0.76 0.00 -9 2 0 0.91 0.00 -8 2 0 3.29 0.00 -7 2 0 5.51 0.00 -6 2 0 5.42 0.00 -5 2 0 3.80 0.00 -4 2 0 6.65 0.00 -3 2 0 14.72 0.00 -2 2 0 13.18 0.00 -1 2 0 4.87 0.00 0 2 0 14.90 0.00 1 2 0 31.34 0.00 2 2 0 23.81 0.00 3 2 0 7.53 0.00 4 2 0 6.00 0.00 5 2 0 8.90 0.00 6 2 0 6.49 0.00 7 2 0 3.50 0.00 8 2 0 2.63 0.00 9 2 0 3.24 0.00 10 2 0 3.32 0.00 11 2 0 1.79 0.00 12 2 0 0.53 0.00 13 2 0 0.38 0.00 -12 3 0 0.35 0.00 -11 3 0 1.17 0.00 -10 3 0 1.21 0.00 -9 3 0 0.42 0.00 -8 3 0 1.37 0.00 -7 3 0 4.23 0.00 -6 3 0 6.14 0.00 -5 3 0 4.99 0.00 -4 3 0 3.59 0.00 -3 3 0 9.15 0.00 -2 3 0 14.89 0.00 -1 3 0 7.60 0.00 0 3 0 3.40 0.00 1 3 0 17.34 0.00 2 3 0 24.78 0.00 3 3 0 12.89 0.00 4 3 0 3.82 0.00 5 3 0 5.16 0.00 6 3 0 5.97 0.00 7 3 0 4.07 0.00 8 3 0 2.49 0.00 9 3 0 2.29 0.00 10 3 0 2.91 0.00 11 3 0 2.45 0.00 12 3 0 1.01 0.00 13 3 0 0.21 0.00 -11 4 0 0.62 0.00 -10 4 0 1.28 0.00 -9 4 0 0.75 0.00 -8 4 0 0.18 0.00 -7 4 0 1.94 0.00 -6 4 0 5.01 0.00 -5 4 0 6.09 0.00 -4 4 0 3.74 0.00 -3 4 0 4.00 0.00 -2 4 0 10.88 0.00 -1 4 0 11.32 0.00 0 4 0 2.16 0.00 1 4 0 4.14 0.00 2 4 0 16.21 0.00 3 4 0 15.72 0.00 4 4 0 5.93 0.00 5 4 0 2.61 0.00 6 4 0 3.88 0.00 7 4 0 3.78 0.00 8 4 0 2.64 0.00 9 4 0 1.84 0.00 10 4 0 2.05 0.00 11 4 0 2.31 0.00 12 4 0 1.50 0.00 13 4 0 0.38 0.00 -11 5 0 0.18 0.00 -10 5 0 0.86 0.00 -9 5 0 1.11 0.00 -8 5 0 0.18 0.00 -7 5 0 0.10 0.00 -6 5 0 2.51 0.00 -5 5 0 5.37 0.00 -4 5 0 4.95 0.00 -3 5 0 2.27 0.00 -2 5 0 4.95 0.00 -1 5 0 10.21 0.00 0 5 0 5.74 0.00 1 5 0 -0.66 0.00 2 5 0 5.22 0.00 3 5 0 12.12 0.00 4 5 0 8.41 0.00 5 5 0 2.94 0.00 6 5 0 2.16 0.00 7 5 0 2.71 0.00 8 5 0 2.44 0.00 9 5 0 1.74 0.00 10 5 0 1.46 0.00 11 5 0 1.67 0.00 12 5 0 1.48 0.00 -10 6 0 0.36 0.00 -9 6 0 0.94 0.00 -8 6 0 0.70 0.00 -7 6 0 -0.37 0.00 -6 6 0 0.16 0.00 -5 6 0 2.97 0.00 -4 6 0 4.90 0.00 -3 6 0 2.91 0.00 -2 6 0 1.38 0.00 -1 6 0 5.43 0.00 0 6 0 7.05 0.00 1 6 0 0.98 0.00 2 6 0 -0.93 0.00 3 6 0 5.02 0.00 4 6 0 7.48 0.00 5 6 0 4.30 0.00 6 6 0 1.97 0.00 7 6 0 1.82 0.00 8 6 0 1.92 0.00 9 6 0 1.57 0.00 10 6 0 1.21 0.00 11 6 0 1.13 0.00 12 6 0 1.06 0.00 -10 7 0 0.11 0.00 -9 7 0 0.45 0.00 -8 7 0 0.84 0.00 -7 7 0 0.14 0.00 -6 7 0 -0.84 0.00 -5 7 0 0.32 0.00 -4 7 0 3.08 0.00 -3 7 0 3.45 0.00 -2 7 0 0.86 0.00 -1 7 0 1.24 0.00 0 7 0 4.66 0.00 1 7 0 3.13 0.00 2 7 0 -1.37 0.00 3 7 0 -0.28 0.00 4 7 0 3.68 0.00 5 7 0 4.17 0.00 6 7 0 2.48 0.00 7 7 0 1.62 0.00 8 7 0 1.53 0.00 9 7 0 1.31 0.00 10 7 0 1.00 0.00 11 7 0 0.87 0.00 12 7 0 0.68 0.00 -9 8 0 0.08 0.00 -8 8 0 0.46 0.00 -7 8 0 0.58 0.00 -6 8 0 -0.52 0.00 -5 8 0 -1.19 0.00 -4 8 0 0.54 0.00 -3 8 0 2.60 0.00 -2 8 0 1.52 0.00 -1 8 0 -0.31 0.00 0 8 0 1.39 0.00 1 8 0 2.97 0.00 2 8 0 0.36 0.00 3 8 0 -1.69 0.00 4 8 0 0.18 0.00 5 8 0 2.33 0.00 6 8 0 2.38 0.00 7 8 0 1.68 0.00 8 8 0 1.40 0.00 9 8 0 1.16 0.00 10 8 0 0.75 0.00 11 8 0 0.65 0.00 12 8 0 0.50 0.00 -8 9 0 0.04 0.00 -7 9 0 0.45 0.00 -6 9 0 0.17 0.00 -5 9 0 -1.18 0.00 -4 9 0 -1.29 0.00 -3 9 0 0.68 0.00 -2 9 0 1.60 0.00 -1 9 0 0.01 0.00 0 9 0 -0.42 0.00 1 9 0 1.39 0.00 2 9 0 1.37 0.00 3 9 0 -0.73 0.00 4 9 0 -1.17 0.00 5 9 0 0.35 0.00 6 9 0 1.46 0.00 7 9 0 1.44 0.00 8 9 0 1.23 0.00 9 9 0 1.09 0.00 10 9 0 0.61 0.00 11 9 0 0.35 0.00 -7 10 0 0.09 0.00 -6 10 0 0.41 0.00 -5 10 0 -0.37 0.00 -4 10 0 -1.64 0.00 -3 10 0 -1.10 0.00 -2 10 0 0.61 0.00 -1 10 0 0.54 0.00 0 10 0 -0.61 0.00 1 10 0 0.00 0.00 2 10 0 1.14 0.00 3 10 0 0.41 0.00 4 10 0 -0.82 0.00 5 10 0 -0.62 0.00 6 10 0 0.42 0.00 7 10 0 0.89 0.00 8 10 0 0.85 0.00 9 10 0 0.89 0.00 10 10 0 0.58 0.00 11 10 0 0.11 0.00 -6 11 0 0.24 0.00 -5 11 0 0.25 0.00 -4 11 0 -0.89 0.00 -3 11 0 -1.72 0.00 -2 11 0 -0.74 0.00 -1 11 0 0.35 0.00 0 11 0 -0.16 0.00 1 11 0 -0.54 0.00 2 11 0 0.36 0.00 3 11 0 0.77 0.00 4 11 0 -0.04 0.00 5 11 0 -0.64 0.00 6 11 0 -0.23 0.00 7 11 0 0.34 0.00 8 11 0 0.43 0.00 9 11 0 0.52 0.00 10 11 0 0.50 0.00 -5 12 0 0.32 0.00 -4 12 0 -0.06 0.00 -3 12 0 -1.18 0.00 -2 12 0 -1.42 0.00 -1 12 0 -0.41 0.00 0 12 0 0.06 0.00 1 12 0 -0.39 0.00 2 12 0 -0.24 0.00 3 12 0 0.45 0.00 4 12 0 0.38 0.00 5 12 0 -0.27 0.00 6 12 0 -0.42 0.00 7 12 0 -0.02 0.00 8 12 0 0.16 0.00 9 12 0 0.20 0.00 -3 13 0 -0.36 0.00 -2 13 0 -1.13 0.00 -1 13 0 -0.95 0.00 0 13 0 -0.20 0.00 1 13 0 -0.09 0.00 2 13 0 -0.32 0.00 3 13 0 -0.01 0.00 4 13 0 0.33 0.00 5 13 0 0.05 0.00 6 13 0 -0.32 0.00 7 13 0 -0.19 0.00 8 13 0 0.02 0.00 -1 14 0 -0.82 0.00 0 14 0 -0.51 0.00 1 14 0 -0.05 0.00 2 14 0 -0.07 0.00 3 14 0 -0.14 0.00 4 14 0 0.10 0.00 5 14 0 0.15 0.00 6 14 0 -0.12 0.00 -6 -14 1 0.24 0.00 -5 -14 1 0.23 0.00 -4 -14 1 0.14 0.00 -3 -14 1 0.37 0.00 -2 -14 1 0.54 0.00 -1 -14 1 0.17 0.00 0 -14 1 -0.16 0.00 1 -14 1 0.07 0.00 -8 -13 1 0.01 0.00 -7 -13 1 -0.01 0.00 -6 -13 1 0.24 0.00 -5 -13 1 0.42 0.00 -4 -13 1 0.18 0.00 -3 -13 1 0.12 0.00 -2 -13 1 0.54 0.00 -1 -13 1 0.53 0.00 0 -13 1 -0.18 0.00 1 -13 1 -0.42 0.00 2 -13 1 0.19 0.00 3 -13 1 0.48 0.00 -9 -12 1 -0.09 0.00 -8 -12 1 0.02 0.00 -7 -12 1 -0.06 0.00 -6 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2 15 0.46 0.00 -2 2 15 0.23 0.00 -1 2 15 0.79 0.00 0 2 15 1.59 0.00 1 2 15 1.27 0.00 2 2 15 -0.16 0.00 3 2 15 -0.74 0.00 4 2 15 0.28 0.00 5 2 15 0.79 0.00 6 2 15 0.16 0.00 -4 3 15 0.09 0.00 -3 3 15 0.50 0.00 -2 3 15 0.29 0.00 -1 3 15 0.31 0.00 0 3 15 1.22 0.00 1 3 15 1.94 0.00 2 3 15 1.04 0.00 3 3 15 -0.52 0.00 4 3 15 -0.49 0.00 5 3 15 0.46 0.00 6 3 15 0.42 0.00 -3 4 15 0.19 0.00 -2 4 15 0.39 0.00 -1 4 15 0.14 0.00 0 4 15 0.46 0.00 1 4 15 1.60 0.00 2 4 15 1.89 0.00 3 4 15 0.42 0.00 4 4 15 -0.73 0.00 5 4 15 -0.22 0.00 -3 5 15 -0.20 0.00 -2 5 15 0.23 0.00 -1 5 15 0.23 0.00 0 5 15 -0.01 0.00 1 5 15 0.61 0.00 2 5 15 1.72 0.00 3 5 15 1.32 0.00 4 5 15 -0.25 0.00 5 5 15 -0.69 0.00 -2 6 15 -0.12 0.00 -1 6 15 0.20 0.00 0 6 15 0.02 0.00 1 6 15 -0.13 0.00 2 6 15 0.75 0.00 3 6 15 1.47 0.00 4 6 15 0.54 0.00 5 6 15 -0.56 0.00 -1 7 15 -0.05 0.00 0 7 15 0.13 0.00 1 7 15 -0.22 0.00 2 7 15 -0.14 0.00 3 7 15 0.81 0.00 4 7 15 0.95 0.00 -1 -2 16 -0.52 0.00 0 -2 16 -0.23 0.00 1 -2 16 0.13 0.00 -2 -1 16 -0.60 0.00 -1 -1 16 -0.79 0.00 0 -1 16 -0.55 0.00 1 -1 16 -0.01 0.00 2 -1 16 0.43 0.00 -2 0 16 -0.37 0.00 -1 0 16 -0.82 0.00 0 0 16 -0.92 0.00 1 0 16 -0.46 0.00 2 0 16 0.37 0.00 3 0 16 0.58 0.00 -2 1 16 -0.16 0.00 -1 1 16 -0.54 0.00 0 1 16 -1.06 0.00 1 1 16 -1.06 0.00 2 1 16 -0.25 0.00 3 1 16 0.65 0.00 -2 2 16 -0.12 0.00 -1 2 16 -0.21 0.00 0 2 16 -0.79 0.00 1 2 16 -1.37 0.00 2 2 16 -1.11 0.00 3 2 16 0.05 0.00 -2 3 16 -0.11 0.00 -1 3 16 -0.07 0.00 0 3 16 -0.32 0.00 1 3 16 -1.06 0.00 2 3 16 -1.57 0.00 3 3 16 -0.87 0.00 -1 4 16 -0.08 0.00 0 4 16 -0.04 0.00 1 4 16 -0.40 0.00 2 4 16 -1.25 0.00 3 4 16 -1.42 0.00 0 5 16 -0.05 0.00 1 5 16 0.06 0.00 2 5 16 -0.43 0.00 13 1 0 0.67 0.00 13 5 0 0.65 0.00 -4 13 0 0.23 0.00 -2 14 0 -0.46 0.00 7 14 0 -0.20 0.00 10 -7 1 0.29 0.00 -13 -4 1 -0.19 0.00 12 -3 1 -0.14 0.00 13 1 1 0.13 0.00 -12 3 1 -0.34 0.00 13 5 1 -0.51 0.00 -4 13 1 -0.30 0.00 -2 14 1 -0.12 0.00 -6 -14 2 0.11 0.00 1 -14 2 0.53 0.00 -11 -10 2 0.35 0.00 -12 -8 2 0.42 0.00 -13 -3 2 0.50 0.00 13 5 2 -0.08 0.00 -10 7 2 0.02 0.00 -4 13 2 0.02 0.00 -2 14 2 0.52 0.00 3 -13 3 -0.48 0.00 -9 -12 3 0.17 0.00 -10 -11 3 -0.03 0.00 9 -8 3 0.20 0.00 13 2 3 -0.53 0.00 13 3 3 -0.43 0.00 13 4 3 -0.03 0.00 -11 5 3 0.23 0.00 -2 14 3 -0.14 0.00 7 14 3 -0.32 0.00 -4 -14 4 0.14 0.00 -1 -14 4 0.06 0.00 -7 -13 4 -0.18 0.00 12 -2 4 0.12 0.00 -12 2 4 -0.28 0.00 -8 -12 5 -0.11 0.00 -10 -10 5 0.02 0.00 11 -4 5 -0.11 0.00 -12 1 5 0.18 0.00 11 10 5 -0.02 0.00 -5 12 5 -0.39 0.00 -1 14 5 0.16 0.00 -5 -13 6 -0.05 0.00 3 -12 6 -0.14 0.00 6 -10 6 -0.28 0.00 -12 -3 6 0.16 0.00 -12 -2 6 -0.03 0.00 -12 -1 6 -0.16 0.00 12 7 6 -0.74 0.00 10 11 6 -0.09 0.00 -3 13 6 0.62 0.00 -6 -12 7 -0.14 0.00 2 -12 7 -0.20 0.00 4 -11 7 -0.08 0.00 -10 5 7 0.26 0.00 11 9 7 -0.37 0.00 3 -11 8 -0.19 0.00 -8 -10 8 -0.27 0.00 -9 -9 8 0.07 0.00 6 -9 8 0.23 0.00 7 -8 8 0.14 0.00 11 8 8 -0.02 0.00 -7 9 8 -0.30 0.00 -6 10 8 -0.32 0.00 10 10 8 0.12 0.00 -7 -10 9 0.13 0.00 -10 -6 9 -0.15 0.00 -8 7 9 0.19 0.00 10 9 9 -0.02 0.00 -7 -9 10 0.17 0.00 -8 -8 10 -0.03 0.00 -10 -3 10 0.41 0.00 -9 4 10 -0.08 0.00 -8 6 10 0.20 0.00 -3 -10 11 0.19 0.00 8 -4 11 -0.42 0.00 10 1 11 0.09 0.00 -9 2 11 0.45 0.00 -5 9 11 -0.24 0.00 -3 -9 12 0.15 0.00 0 -9 12 -0.24 0.00 9 0 12 -0.92 0.00 -8 3 12 -0.15 0.00 -5 8 12 0.37 0.00 -4 9 12 0.25 0.00 5 11 12 0.30 0.00 -2 -8 13 -0.23 0.00 -1 -8 13 -0.45 0.00 4 -6 13 -0.49 0.00 -7 -4 13 -0.02 0.00 6 -4 13 -0.27 0.00 2 -6 14 0.46 0.00 7 0 14 -0.36 0.00 -6 3 14 0.43 0.00 -5 5 14 0.67 0.00 7 6 14 -0.31 0.00 0 9 14 -0.11 0.00 4 9 14 -0.79 0.00 -1 -5 15 -0.25 0.00 -5 -1 15 0.37 0.00 -5 1 15 0.33 0.00 6 1 15 -0.02 0.00 -4 4 15 -0.26 0.00 6 4 15 0.34 0.00 -3 0 16 -0.22 0.00 -3 1 16 -0.23 0.00 4 1 16 0.39 0.00 4 2 16 0.62 0.00 4 3 16 0.30 0.00 3 5 16 -1.20 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 60516) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.500 98 27 ' ' 2 0.263 0.835 0.247 8 6 ' ' 3 0.737 0.165 0.753 8 5 ' ' _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL second_a.res in P-1 CELL 10.0900 11.5160 12.7430 83.76 87.48 77.89 SPGR P-1 # Solvent Accessible Volume = 113 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.232 0.842 0.280 ! 6.70 eA-3 Q102 0.983 1.000 0.281 ! 4.15 eA-3 Q103 0.124 0.910 0.277 ! 3.98 eA-3 C104 0.994 0.999 0.391 ! 2.44 eA-3 C105 0.997 1.000 0.484 ! 2.39 eA-3 Q106 0.287 0.801 0.376 ! 1.51 eA-3 Q107 0.290 0.047 0.201 ! 1.37 eA-3 Q108 0.168 0.241 0.172 ! 1.26 eA-3 Q109 0.064 0.723 0.331 ! 0.97 eA-3 Q110 0.228 0.226 0.093 ! 0.91 eA-3 Q111 0.886 0.630 0.313 ! 0.82 eA-3 Q112 0.058 0.752 0.255 ! 0.72 eA-3 Q113 0.308 0.096 0.128 ! 0.67 eA-3 Q114 0.109 0.656 0.268 ! 0.62 eA-3 Q115 0.400 0.252 0.202 ! 0.61 eA-3 Q116 0.830 0.063 0.047 ! 0.58 eA-3 Q117 0.261 0.535 0.262 ! 0.58 eA-3 Q118 0.926 0.546 0.246 ! 0.57 eA-3 Q119 0.334 0.440 0.504 ! 0.54 eA-3 Q120 0.597 0.250 0.283 ! 0.53 eA-3 Q121 0.199 0.223 0.249 ! 0.53 eA-3 Q122 0.683 0.028 0.191 ! 0.52 eA-3 Q123 0.054 0.248 0.395 ! 0.51 eA-3 Q124 0.898 0.251 0.013 ! 0.50 eA-3 ) ; _shelx_fab_checksum 80868 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 0.6532(3) 0.0990(3) 0.4641(2) 0.0250(6) Uani d . . . 1.0 . . C C2 0.6826(3) -0.0110(3) 0.5258(2) 0.0301(6) Uani d . . . 1.0 . . H H2 0.6972 -0.0152 0.5993 0.036 Uiso calc U . R 1.0 . . C C3 0.6897(3) -0.1129(3) 0.4771(3) 0.0307(7) Uani d . . . 1.0 . . H H3 0.7104 -0.1888 0.5169 0.037 Uiso calc U . R 1.0 . . C C4 0.6667(3) -0.1048(3) 0.3701(3) 0.0292(6) Uani d . . . 1.0 . . H H4 0.6701 -0.1748 0.3359 0.035 Uiso calc U . R 1.0 . . C C5 0.6386(3) 0.0073(3) 0.3133(2) 0.0261(6) Uani d . . . 1.0 . . C C6 0.6891(4) 0.0819(3) 0.1350(2) 0.0325(7) Uani d . . . 1.0 . . C C7 0.7556(4) 0.0303(3) 0.0483(3) 0.0443(9) Uani d . . . 1.0 . . H H7 0.7447 -0.046 0.0328 0.053 Uiso calc U . R 1.0 . . C C8 0.8376(4) 0.0921(4) -0.0144(3) 0.0500(11) Uani d . . . 1.0 . . H H8 0.8861 0.0572 -0.0727 0.06 Uiso calc U . R 1.0 . . C C9 0.8497(4) 0.2047(4) 0.0067(3) 0.0424(9) Uani d . . . 1.0 . . H H9 0.9088 0.2465 -0.0347 0.051 Uiso calc U . R 1.0 . . C C10 0.7731(3) 0.2553(3) 0.0901(2) 0.0302(6) Uani d . . . 1.0 . . C C11 0.6508(3) 0.4547(3) 0.1213(2) 0.0253(6) Uani d . . . 1.0 . . C C12 0.6265(3) 0.5672(3) 0.0636(2) 0.0315(7) Uani d . . . 1.0 . . H H12 0.6944 0.5915 0.0175 0.038 Uiso calc U . R 1.0 . . C C13 0.5018(4) 0.6425(3) 0.0750(2) 0.0323(7) Uani d . . . 1.0 . . H H13 0.4828 0.7187 0.0354 0.039 Uiso calc U . R 1.0 . . C C14 0.4053(3) 0.6073(3) 0.1434(2) 0.0297(6) Uani d . . . 1.0 . . H H14 0.3184 0.6575 0.1506 0.036 Uiso calc U . R 1.0 . . C C15 0.4381(3) 0.4960(2) 0.2022(2) 0.0243(6) Uani d . . . 1.0 . . C C16 0.3797(3) 0.4200(2) 0.3798(2) 0.0248(6) Uani d . . . 1.0 . . C C17 0.2986(3) 0.4678(3) 0.4628(3) 0.0332(7) Uani d . . . 1.0 . . H H17 0.2152 0.5228 0.4497 0.04 Uiso calc U . R 1.0 . . C C18 0.3435(4) 0.4327(3) 0.5645(3) 0.0365(8) Uani d . . . 1.0 . . H H18 0.2923 0.4661 0.6223 0.044 Uiso calc U . R 1.0 . . C C19 0.4617(4) 0.3498(3) 0.5821(2) 0.0330(7) Uani d . . . 1.0 . . H H19 0.4954 0.3281 0.6515 0.04 Uiso calc U . R 1.0 . . C C20 0.5316(3) 0.2979(3) 0.4961(2) 0.0259(6) Uani d . . . 1.0 . . C C21 0.5637(5) -0.0818(3) 0.1656(3) 0.0486(10) Uani d . . . 1.0 . . H H21A 0.5241 -0.0552 0.096 0.073 Uiso calc U . R 1.0 . . H H21B 0.4944 -0.1052 0.2149 0.073 Uiso calc U . R 1.0 . . H H21C 0.639 -0.1502 0.1599 0.073 Uiso calc U . R 1.0 . . C C22 0.8872(4) 0.4242(4) 0.0638(3) 0.0500(10) Uani d . . . 1.0 . . H H22A 0.875 0.4483 -0.0119 0.075 Uiso calc U . R 1.0 . . H H22B 0.9714 0.3643 0.0746 0.075 Uiso calc U . R 1.0 . . H H22C 0.8919 0.4941 0.1 0.075 Uiso calc U . R 1.0 . . C C23 0.8937(3) 0.3121(3) 0.3533(2) 0.0315(7) Uani d . . . 1.0 . . C C24 1.0257(5) 0.3326(5) 0.3797(4) 0.0643(13) Uani d . . . 1.0 . . H H24A 1.0964 0.288 0.3357 0.096 Uiso calc U . R 1.0 . . H H24B 1.0433 0.3056 0.4543 0.096 Uiso calc U . R 1.0 . . H H24C 1.0259 0.418 0.3667 0.096 Uiso calc U . R 1.0 . . Co Co1 0.60128(4) 0.26535(3) 0.27727(3) 0.01962(13) Uani d . . . 1.0 . . N N1 0.6331(2) 0.1092(2) 0.35913(19) 0.0224(5) Uani d . . . 1.0 . . N N2 0.6149(3) 0.0178(2) 0.2053(2) 0.0336(6) Uani d . . . 1.0 . . N N3 0.6957(3) 0.1947(2) 0.15548(18) 0.0253(5) Uani d . . . 1.0 . . N N4 0.7729(3) 0.3736(3) 0.1067(2) 0.0307(6) Uani d . . . 1.0 . . N N5 0.5588(2) 0.4191(2) 0.19151(18) 0.0211(5) Uani d . . . 1.0 . . N N6 0.3453(3) 0.4642(2) 0.2776(2) 0.0293(5) Uani d . . . 1.0 . . H H6 0.2605 0.4728 0.2593 0.035 Uiso calc U . R 1.0 . . N N7 0.4935(2) 0.3345(2) 0.39542(18) 0.0213(5) Uani d . . . 1.0 . . N N8 0.6402(3) 0.2032(2) 0.51350(19) 0.0288(5) Uani d . . . 1.0 . . H H8A 0.7032 0.2088 0.5572 0.035 Uiso calc U . R 1.0 . . N N9 0.7901(3) 0.2988(2) 0.3315(2) 0.0254(5) Uani d . . . 1.0 . . B B1 0.2908(5) 0.1976(5) 0.1652(4) 0.0354(9) Uani d U P D 0.819(3) A 1 F F1 0.3716(3) 0.1719(2) 0.07648(18) 0.0395(6) Uani d U P D 0.819(3) A 1 F F2 0.3711(3) 0.2104(2) 0.2477(2) 0.0419(6) Uani d U P D 0.819(3) A 1 F F3 0.1999(3) 0.3052(4) 0.1377(3) 0.0651(10) Uani d U P D 0.819(3) A 1 F F4 0.2270(5) 0.1038(5) 0.1971(3) 0.0901(14) Uani d U P D 0.819(3) A 1 B B1' 0.2994(18) 0.1800(18) 0.1763(16) 0.0354(9) Uani d U P D 0.181(3) A 2 F F1' 0.4144(11) 0.2287(10) 0.1644(8) 0.0395(6) Uani d U P D 0.181(3) A 2 F F2' 0.2572(12) 0.1955(10) 0.2806(8) 0.0419(6) Uani d U P D 0.181(3) A 2 F F3' 0.1673(15) 0.2428(18) 0.1592(13) 0.0651(10) Uani d U P D 0.181(3) A 2 F F4' 0.308(2) 0.0564(16) 0.1799(16) 0.0901(14) Uani d U P D 0.181(3) A 2 B B2 1.0399(9) 0.3332(8) 0.7398(9) 0.045(2) Uani d U P D 0.651(6) B 1 F F5 1.0401(18) 0.3215(14) 0.6388(9) 0.104(3) Uani d U P D 0.651(6) B 1 F F6 0.9233(18) 0.4002(16) 0.780(2) 0.0650(14) Uani d U P D 0.651(6) B 1 F F7 1.0784(5) 0.2280(4) 0.8045(4) 0.0718(12) Uani d U P D 0.651(6) B 1 F F8 1.1454(8) 0.3941(8) 0.7504(7) 0.102(2) Uani d U P D 0.651(6) B 1 B B2' 1.011(2) 0.3253(15) 0.7313(18) 0.045(2) Uani d . P D 0.349(6) B 2 F F5' 1.012(4) 0.349(3) 0.6286(17) 0.104(3) Uani d . P D 0.349(6) B 2 F F6' 0.918(3) 0.399(3) 0.788(4) 0.0650(14) Uani d . P D 0.349(6) B 2 F F7' 1.0092(10) 0.2059(8) 0.7629(8) 0.0718(12) Uani d . P D 0.349(6) B 2 F F8' 1.1409(19) 0.3326(16) 0.7620(14) 0.102(2) Uani d . P D 0.349(6) B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0250(14) 0.0263(14) 0.0251(14) -0.0102(11) -0.0018(11) 0.0012(11) C2 0.0304(15) 0.0322(16) 0.0278(15) -0.0110(12) -0.0062(12) 0.0075(12) C3 0.0250(15) 0.0237(14) 0.0418(17) -0.0072(11) -0.0058(13) 0.0100(12) C4 0.0296(15) 0.0197(13) 0.0384(17) -0.0052(11) -0.0061(12) -0.0002(11) C5 0.0274(14) 0.0204(13) 0.0304(15) -0.0042(11) -0.0056(12) -0.0018(11) C6 0.0415(18) 0.0271(15) 0.0247(14) 0.0056(13) -0.0100(13) -0.0056(11) C7 0.066(3) 0.0318(17) 0.0270(16) 0.0120(16) -0.0064(16) -0.0065(13) C8 0.063(3) 0.049(2) 0.0217(15) 0.0242(19) 0.0051(15) -0.0029(14) C9 0.0385(19) 0.050(2) 0.0266(16) 0.0111(16) 0.0057(14) 0.0071(14) C10 0.0275(15) 0.0358(16) 0.0210(13) 0.0048(12) -0.0017(11) 0.0036(11) C11 0.0285(15) 0.0276(14) 0.0205(13) -0.0087(11) -0.0016(11) 0.0009(11) C12 0.0378(17) 0.0321(16) 0.0253(14) -0.0125(13) -0.0013(12) 0.0045(12) C13 0.0463(19) 0.0218(14) 0.0282(15) -0.0073(13) -0.0095(13) 0.0035(11) C14 0.0334(16) 0.0232(14) 0.0306(15) 0.0004(12) -0.0065(12) -0.0045(11) C15 0.0264(14) 0.0216(13) 0.0254(14) -0.0044(11) -0.0038(11) -0.0047(10) C16 0.0249(14) 0.0204(13) 0.0317(15) -0.0105(11) 0.0043(11) -0.0044(11) C17 0.0330(16) 0.0244(15) 0.0442(18) -0.0107(12) 0.0146(14) -0.0090(13) C18 0.051(2) 0.0250(15) 0.0376(17) -0.0167(14) 0.0208(15) -0.0135(13) C19 0.052(2) 0.0299(15) 0.0240(14) -0.0231(14) 0.0070(13) -0.0074(12) C20 0.0346(16) 0.0227(13) 0.0247(14) -0.0156(12) 0.0027(11) -0.0032(10) C21 0.072(3) 0.0308(18) 0.047(2) -0.0114(17) -0.0212(19) -0.0107(15) C22 0.037(2) 0.064(3) 0.047(2) -0.0154(18) 0.0024(16) 0.0099(19) C23 0.0329(17) 0.0334(16) 0.0282(15) -0.0067(13) -0.0057(12) -0.0005(12) C24 0.041(2) 0.090(4) 0.067(3) -0.026(2) -0.022(2) -0.001(3) Co1 0.0239(2) 0.0170(2) 0.01749(19) -0.00363(14) -0.00011(13) -0.00079(13) N1 0.0248(12) 0.0195(11) 0.0230(11) -0.0053(9) -0.0024(9) -0.0008(9) N2 0.0500(17) 0.0210(12) 0.0304(13) -0.0051(11) -0.0108(12) -0.0059(10) N3 0.0293(13) 0.0242(12) 0.0191(11) 0.0021(10) -0.0033(9) -0.0008(9) N4 0.0246(13) 0.0382(15) 0.0259(12) -0.0045(11) 0.0026(10) 0.0070(10) N5 0.0229(11) 0.0205(11) 0.0197(11) -0.0043(9) -0.0010(9) -0.0011(8) N6 0.0211(12) 0.0270(13) 0.0383(14) -0.0023(10) -0.0009(10) -0.0014(10) N7 0.0262(12) 0.0180(10) 0.0219(11) -0.0093(9) 0.0023(9) -0.0034(8) N8 0.0362(14) 0.0321(13) 0.0197(11) -0.0108(11) -0.0035(10) -0.0017(10) N9 0.0258(13) 0.0238(12) 0.0261(12) -0.0061(9) -0.0012(10) 0.0012(9) B1 0.0334(18) 0.049(2) 0.0258(19) -0.0142(17) -0.0020(14) -0.0032(16) F1 0.0504(14) 0.0422(13) 0.0259(11) -0.0102(11) 0.0017(10) -0.0030(9) F2 0.0475(14) 0.0422(13) 0.0349(12) -0.0001(11) -0.0119(10) -0.0133(10) F3 0.0493(17) 0.084(3) 0.0499(18) 0.0072(16) -0.0079(14) 0.0074(17) F4 0.117(4) 0.107(3) 0.069(2) -0.078(3) 0.021(2) -0.013(2) B1' 0.0334(18) 0.049(2) 0.0258(19) -0.0142(17) -0.0020(14) -0.0032(16) F1' 0.0504(14) 0.0422(13) 0.0259(11) -0.0102(11) 0.0017(10) -0.0030(9) F2' 0.0475(14) 0.0422(13) 0.0349(12) -0.0001(11) -0.0119(10) -0.0133(10) F3' 0.0493(17) 0.084(3) 0.0499(18) 0.0072(16) -0.0079(14) 0.0074(17) F4' 0.117(4) 0.107(3) 0.069(2) -0.078(3) 0.021(2) -0.013(2) B2 0.032(5) 0.053(3) 0.043(3) -0.001(2) 0.010(3) 0.004(2) F5 0.136(8) 0.118(8) 0.047(3) 0.001(6) 0.013(3) -0.014(3) F6 0.0450(19) 0.0766(19) 0.059(4) 0.0122(15) 0.0119(17) 0.0032(19) F7 0.068(3) 0.069(2) 0.066(3) 0.005(2) -0.0041(19) 0.015(2) F8 0.071(2) 0.146(7) 0.096(3) -0.051(5) 0.022(2) -0.007(5) B2' 0.032(5) 0.053(3) 0.043(3) -0.001(2) 0.010(3) 0.004(2) F5' 0.136(8) 0.118(8) 0.047(3) 0.001(6) 0.013(3) -0.014(3) F6' 0.0450(19) 0.0766(19) 0.059(4) 0.0122(15) 0.0119(17) 0.0032(19) F7' 0.068(3) 0.069(2) 0.066(3) 0.005(2) -0.0041(19) 0.015(2) F8' 0.071(2) 0.146(7) 0.096(3) -0.051(5) 0.022(2) -0.007(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 N8 118.4(3) N1 C1 C2 122.9(3) N8 C1 C2 118.7(3) C3 C2 C1 118.2(3) C3 C2 H2 120.9 C1 C2 H2 120.9 C2 C3 C4 120.0(3) C2 C3 H3 120.0 C4 C3 H3 120.0 C3 C4 C5 118.9(3) C3 C4 H4 120.6 C5 C4 H4 120.6 N1 C5 C4 122.3(3) N1 C5 N2 117.7(3) C4 C5 N2 120.0(3) N3 C6 C7 122.1(3) N3 C6 N2 117.8(3) C7 C6 N2 120.1(3) C8 C7 C6 118.5(4) C8 C7 H7 120.7 C6 C7 H7 120.7 C7 C8 C9 120.5(3) C7 C8 H8 119.8 C9 C8 H8 119.8 C8 C9 C10 118.4(4) C8 C9 H9 120.8 C10 C9 H9 120.8 N3 C10 C9 122.3(3) N3 C10 N4 118.1(3) C9 C10 N4 119.6(3) N5 C11 C12 122.3(3) N5 C11 N4 117.6(3) C12 C11 N4 120.1(3) C13 C12 C11 118.8(3) C13 C12 H12 120.6 C11 C12 H12 120.6 C14 C13 C12 120.1(3) C14 C13 H13 120.0 C12 C13 H13 120.0 C13 C14 C15 118.3(3) C13 C14 H14 120.8 C15 C14 H14 120.8 N5 C15 N6 118.5(3) N5 C15 C14 123.0(3) N6 C15 C14 118.5(3) N7 C16 N6 118.3(3) N7 C16 C17 122.8(3) N6 C16 C17 118.9(3) C18 C17 C16 118.0(3) C18 C17 H17 121.0 C16 C17 H17 121.0 C19 C18 C17 120.2(3) C19 C18 H18 119.9 C17 C18 H18 119.9 C18 C19 C20 118.7(3) C18 C19 H19 120.6 C20 C19 H19 120.6 N7 C20 N8 118.3(3) N7 C20 C19 122.1(3) N8 C20 C19 119.6(3) 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 N9 C23 C24 178.3(4) C23 C24 H24A 109.5 C23 C24 H24B 109.5 H24A C24 H24B 109.5 C23 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 N3 Co1 N1 90.45(10) N3 Co1 N5 89.18(10) N1 Co1 N5 176.18(10) N3 Co1 N7 175.61(10) N1 Co1 N7 89.68(10) N5 Co1 N7 90.39(10) N3 Co1 N9 90.64(10) N1 Co1 N9 90.66(10) N5 Co1 N9 93.15(10) N7 Co1 N9 93.74(10) C1 N1 C5 117.6(2) C1 N1 Co1 120.54(19) C5 N1 Co1 121.8(2) C6 N2 C5 119.9(3) C6 N2 C21 117.6(3) C5 N2 C21 116.4(3) C10 N3 C6 118.1(3) C10 N3 Co1 120.6(2) C6 N3 Co1 121.4(2) C11 N4 C10 120.6(3) C11 N4 C22 116.4(3) C10 N4 C22 117.7(3) C11 N5 C15 117.4(2) C11 N5 Co1 121.04(19) C15 N5 Co1 121.49(19) C16 N6 C15 123.1(3) C16 N6 H6 118.5 C15 N6 H6 118.5 C20 N7 C16 117.8(2) C20 N7 Co1 120.5(2) C16 N7 Co1 121.7(2) C20 N8 C1 122.1(3) C20 N8 H8A 118.9 C1 N8 H8A 118.9 C23 N9 Co1 174.6(3) F4 B1 F1 109.6(5) F4 B1 F2 107.8(4) F1 B1 F2 109.7(4) F4 B1 F3 113.1(5) F1 B1 F3 106.7(4) F2 B1 F3 110.0(4) F1' B1' F3' 125.4(17) F1' B1' F2' 103.6(15) F3' B1' F2' 80.5(12) F1' B1' F4' 121.2(16) F3' B1' F4' 111.5(17) F2' B1' F4' 98.8(15) F5 B2 F6 115.6(11) F5 B2 F7 115.3(9) F6 B2 F7 109.8(10) F5 B2 F8 104.3(10) F6 B2 F8 107.3(11) F7 B2 F8 103.4(7) F5' B2' F6' 118.(2) F5' B2' F7' 112.3(18) F6' B2' F7' 110.8(19) F5' B2' F8' 104.9(18) F6' B2' F8' 108.(2) F7' B2' F8' 101.5(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 N1 1.351(4) C1 N8 1.394(4) C1 C2 1.400(4) C2 C3 1.372(5) C2 H2 0.95 C3 C4 1.384(5) C3 H3 0.95 C4 C5 1.390(4) C4 H4 0.95 C5 N1 1.356(4) C5 N2 1.395(4) C6 N3 1.368(4) C6 C7 1.390(5) C6 N2 1.392(5) C7 C8 1.376(6) C7 H7 0.95 C8 C9 1.384(6) C8 H8 0.95 C9 C10 1.392(5) C9 H9 0.95 C10 N3 1.356(4) C10 N4 1.401(4) C11 N5 1.355(4) C11 C12 1.398(4) C11 N4 1.400(4) C12 C13 1.381(5) C12 H12 0.95 C13 C14 1.374(5) C13 H13 0.95 C14 C15 1.396(4) C14 H14 0.95 C15 N5 1.358(4) C15 N6 1.386(4) C16 N7 1.353(4) C16 N6 1.377(4) C16 C17 1.398(4) C17 C18 1.381(5) C17 H17 0.95 C18 C19 1.373(5) C18 H18 0.95 C19 C20 1.398(4) C19 H19 0.95 C20 N7 1.352(4) C20 N8 1.381(4) C21 N2 1.495(4) C21 H21A 0.98 C21 H21B 0.98 C21 H21C 0.98 C22 N4 1.457(5) C22 H22A 0.98 C22 H22B 0.98 C22 H22C 0.98 C23 N9 1.138(4) C23 C24 1.459(5) C24 H24A 0.98 C24 H24B 0.98 C24 H24C 0.98 Co1 N3 1.949(3) Co1 N1 1.951(2) Co1 N5 1.953(2) Co1 N7 1.959(2) Co1 N9 2.176(3) N6 H6 0.88 N8 H8A 0.88 B1 F4 1.386(6) B1 F1 1.386(6) B1 F2 1.394(6) B1 F3 1.399(6) B1' F1' 1.386(17) B1' F3' 1.391(17) B1' F2' 1.396(18) B1' F4' 1.403(17) B2 F5 1.308(10) B2 F6 1.374(9) B2 F7 1.383(9) B2 F8 1.411(9) B2' F5' 1.308(14) B2' F6' 1.364(14) B2' F7' 1.393(14) B2' F8' 1.407(15)