#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:50:23 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242544 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132598.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_4132598 loop_ _publ_author_name 'Schwamb, C. Benjamin' 'Fitzpatrick, Keegan P.' 'Brueckner, Alexander C.' 'Richardson, H. Camille' 'Cheong, Paul H.-Y.' 'Scheidt, Karl A.' _publ_section_title ; Enantioselective Synthesis of \a-Amidoboronates Catalyzed by Planar-Chiral NHC-Cu(I) Complexes. ; _journal_issue 34 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 10644 _journal_page_last 10648 _journal_paper_doi 10.1021/jacs.8b05045 _journal_volume 140 _journal_year 2018 _chemical_absolute_configuration syn _chemical_formula_moiety 'C29 H32 Cl Cu Fe N2 O2' _chemical_formula_sum 'C29 H32 Cl Cu Fe N2 O2' _chemical_formula_weight 595.40 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2016-07-25 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.4799(10) _cell_length_b 15.0428(13) _cell_length_c 15.3127(13) _cell_measurement_reflns_used 9666 _cell_measurement_temperature 99.98 _cell_measurement_theta_max 68.03 _cell_measurement_theta_min 4.12 _cell_volume 2644.3(4) _computing_cell_refinement 'SAINT V8.34A (Bruker, 2013)' _computing_data_collection 'APEX2 V2014.11-0 (Bruker, 2014)' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 99.98 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker Kappa APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'Quazar optics' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_unetI/netI 0.0179 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 45535 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.198 _diffrn_reflns_theta_min 4.120 _diffrn_source microsource _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.549 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.6054 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1345 before and 0.0422 after correction. The Ratio of minimum to maximum transmission is 0.8039. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear reddish orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.496 _exptl_crystal_description prism _exptl_crystal_F_000 1232 _exptl_crystal_recrystallization_method 'Precipitated with n-pentane from a saturated solution in CHCl3.' _exptl_crystal_size_max 0.164 _exptl_crystal_size_mid 0.158 _exptl_crystal_size_min 0.093 _refine_diff_density_max 0.533 _refine_diff_density_min -0.352 _refine_diff_density_rms 0.047 _refine_ls_abs_structure_details ; Flack x determined using 2062 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.0049(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 333 _refine_ls_number_reflns 4798 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0211 _refine_ls_R_factor_gt 0.0211 _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^)+(0.0304P)^2^+1.4805P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.0558 _reflns_Friedel_coverage 0.765 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.990 _reflns_number_gt 4795 _reflns_number_total 4798 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b05045_si_003.cif _cod_data_source_block omecpstcucl-pl _cod_database_code 4132598 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.581 _shelx_estimated_absorpt_t_min 0.413 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C7(H7), C12(H12), C17(H17), C18(H18), C4(H4), C3(H3), C2(H2), C16(H16) 2.b Idealised Me refined as rotating group: C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C10(H10a,H10b,H10c), C24(H24a,H24b, H24c), C9(H9a,H9b,H9c), C28(H28a,H28b,H28c), C27(H27a,H27b,H27c), C29(H29a, H29b,H29c) ; _shelx_res_file ; omecpstcucl-pl.res created by SHELXL-2014/7 TITL OMeCpstCuCl-pl in P212121 #19 REM reset to P212121 #19 CELL 1.54178 11.4799 15.0428 15.3127 90 90 90 ZERR 4 0.001 0.0013 0.0013 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N O Cl Fe Cu UNIT 116 128 8 8 4 4 4 L.S. 4 PLAN 20 SIZE 0.093 0.158 0.164 TEMP -173.17 BOND fmap 2 MORE -1 BOND $H CONF ACTA REM REM REM WGHT 0.030400 1.480500 FVAR 0.14598 CU1 7 0.123022 0.530311 0.348781 11.00000 0.01743 0.01422 = 0.01302 0.00162 0.00020 0.00005 FE2 6 0.107543 0.413391 0.614244 11.00000 0.00884 0.01403 = 0.00896 -0.00090 -0.00026 0.00112 CL3 5 0.135088 0.669916 0.358739 11.00000 0.03409 0.01585 = 0.01700 0.00138 0.00202 0.00208 C8 1 0.104939 0.405516 0.351979 11.00000 0.01052 0.01909 = 0.00929 0.00148 0.00167 0.00066 O2 4 -0.123243 0.470534 0.277691 11.00000 0.01626 0.02593 = 0.01694 0.00446 -0.00009 0.00406 O1 4 0.157448 0.287850 0.149286 11.00000 0.02580 0.02613 = 0.01236 -0.00287 0.00057 0.00322 N2 3 0.124597 0.351359 0.421170 11.00000 0.01040 0.01436 = 0.00984 -0.00034 -0.00022 0.00001 C19 1 -0.059909 0.376427 0.644819 11.00000 0.00954 0.02138 = 0.01790 -0.00259 0.00291 0.00094 C25 1 -0.114480 0.455643 0.498756 11.00000 0.01487 0.04803 = 0.01564 -0.00133 -0.00302 0.00916 AFIX 137 H25A 2 -0.072212 0.498723 0.462691 11.00000 -1.50000 H25B 2 -0.196080 0.474012 0.504036 11.00000 -1.50000 H25C 2 -0.110595 0.396833 0.471376 11.00000 -1.50000 AFIX 0 C7 1 0.034230 0.266407 0.325823 11.00000 0.01209 0.01418 = 0.01263 0.00016 0.00057 -0.00047 AFIX 43 H7 2 -0.002237 0.218281 0.296388 11.00000 -1.20000 AFIX 0 N1 3 0.050941 0.351609 0.293563 11.00000 0.01332 0.01731 = 0.00909 0.00181 -0.00094 -0.00061 C12 1 0.089429 0.198205 0.474937 11.00000 0.01600 0.01236 = 0.01399 0.00104 0.00292 0.00083 AFIX 43 H12 2 0.056891 0.140983 0.465241 11.00000 -1.20000 AFIX 0 C17 1 0.285329 0.430309 0.613455 11.00000 0.00911 0.02312 = 0.01489 -0.00267 -0.00044 -0.00082 AFIX 43 H17 2 0.329015 0.470212 0.648664 11.00000 -1.20000 AFIX 0 C13 1 0.143818 0.215634 0.551716 11.00000 0.01311 0.01606 = 0.01373 0.00090 0.00292 0.00497 C18 1 0.256885 0.341287 0.636155 11.00000 0.01065 0.02381 = 0.01089 -0.00136 -0.00195 0.00531 AFIX 43 H18 2 0.276485 0.312160 0.689205 11.00000 -1.20000 AFIX 0 C20 1 -0.060345 0.451612 0.587587 11.00000 0.01076 0.02353 = 0.01373 -0.00321 -0.00078 0.00656 C14 1 0.193067 0.303134 0.564402 11.00000 0.01238 0.01615 = 0.01145 0.00017 0.00043 0.00472 C26 1 0.019278 0.614026 0.593948 11.00000 0.03494 0.01862 = 0.03513 0.00231 0.00701 0.00703 AFIX 137 H26A 2 0.089487 0.640250 0.619673 11.00000 -1.50000 H26B 2 -0.048417 0.650854 0.608485 11.00000 -1.50000 H26C 2 0.028060 0.611023 0.530357 11.00000 -1.50000 AFIX 0 C4 1 -0.113273 0.468790 0.118603 11.00000 0.02707 0.02410 = 0.02192 0.00612 -0.00930 0.00089 AFIX 43 H4 2 -0.174467 0.510846 0.112488 11.00000 -1.20000 AFIX 0 C22 1 0.041674 0.490617 0.712796 11.00000 0.01211 0.02264 = 0.01408 -0.00747 0.00067 0.00303 C23 1 0.003202 0.400369 0.722214 11.00000 0.01142 0.02373 = 0.01239 0.00099 0.00372 0.00485 C10 1 -0.212209 0.536785 0.272709 11.00000 0.02533 0.02819 = 0.02796 0.00907 0.00143 0.01023 AFIX 137 H10A 2 -0.181727 0.589425 0.242718 11.00000 -1.50000 H10B 2 -0.236984 0.553152 0.331805 11.00000 -1.50000 H10C 2 -0.278927 0.513210 0.240186 11.00000 -1.50000 AFIX 0 C15 1 0.181605 0.371691 0.499893 11.00000 0.00994 0.01666 = 0.00881 -0.00071 0.00003 0.00127 C21 1 0.002033 0.522356 0.629563 11.00000 0.01701 0.01642 = 0.01800 0.00024 0.00221 0.00502 C24 1 -0.119293 0.289233 0.628433 11.00000 0.01415 0.02410 = 0.04078 -0.00668 0.00487 -0.00260 AFIX 137 H24A 2 -0.119972 0.276916 0.565590 11.00000 -1.50000 H24B 2 -0.199526 0.292010 0.650120 11.00000 -1.50000 H24C 2 -0.077195 0.241783 0.658878 11.00000 -1.50000 AFIX 0 C9 1 0.204357 0.242303 0.075083 11.00000 0.03499 0.03091 = 0.01807 -0.00615 0.00451 0.00340 AFIX 137 H9A 2 0.237240 0.285678 0.034187 11.00000 -1.50000 H9B 2 0.142306 0.208715 0.046046 11.00000 -1.50000 H9C 2 0.265630 0.201343 0.094232 11.00000 -1.50000 AFIX 0 C28 1 0.022947 0.342789 0.800717 11.00000 0.02420 0.04069 = 0.01907 0.01196 0.00521 0.00852 AFIX 137 H28A 2 0.015605 0.280149 0.784014 11.00000 -1.50000 H28B 2 -0.035085 0.356950 0.845544 11.00000 -1.50000 H28C 2 0.101230 0.353620 0.823917 11.00000 -1.50000 AFIX 0 C27 1 0.110843 0.541780 0.778765 11.00000 0.02221 0.03949 = 0.02583 -0.01991 -0.00305 0.00306 AFIX 137 H27A 2 0.161266 0.500922 0.811260 11.00000 -1.50000 H27B 2 0.057702 0.571658 0.819350 11.00000 -1.50000 H27C 2 0.158821 0.586235 0.748849 11.00000 -1.50000 AFIX 0 C29 1 0.156050 0.148771 0.623796 11.00000 0.02161 0.01963 = 0.01431 0.00284 0.00167 0.00552 AFIX 137 H29A 2 0.116771 0.170864 0.676310 11.00000 -1.50000 H29B 2 0.238815 0.139318 0.636429 11.00000 -1.50000 H29C 2 0.120555 0.092443 0.605745 11.00000 -1.50000 AFIX 0 C3 1 -0.059269 0.433179 0.045748 11.00000 0.03878 0.03029 = 0.01519 0.00705 -0.01001 -0.00484 AFIX 43 H3 2 -0.084906 0.451267 -0.010499 11.00000 -1.20000 AFIX 0 C6 1 0.014184 0.380442 0.208675 11.00000 0.01670 0.01855 = 0.01065 0.00438 -0.00325 -0.00372 C2 1 0.030839 0.372100 0.051765 11.00000 0.03459 0.02318 = 0.01286 0.00298 -0.00065 -0.00564 AFIX 43 H2 2 0.066424 0.348940 0.000583 11.00000 -1.20000 AFIX 0 C16 1 0.237804 0.450530 0.529103 11.00000 0.01070 0.01812 = 0.01339 -0.00116 0.00150 -0.00213 AFIX 43 H16 2 0.242858 0.505527 0.498844 11.00000 -1.20000 AFIX 0 C1 1 0.068325 0.345252 0.134377 11.00000 0.02173 0.01923 = 0.01223 0.00130 -0.00190 -0.00397 C5 1 -0.076168 0.441775 0.201110 11.00000 0.01716 0.01912 = 0.01520 0.00362 -0.00188 -0.00268 C11 1 0.080178 0.265003 0.407854 11.00000 0.00917 0.01442 = 0.01303 -0.00079 0.00103 0.00084 HKLF 4 REM OMeCpstCuCl-pl in P212121 #19 REM R1 = 0.0211 for 4795 Fo > 4sig(Fo) and 0.0211 for all 4798 data REM 333 parameters refined using 0 restraints END WGHT 0.0304 1.4805 REM Highest difference peak 0.533, deepest hole -0.352, 1-sigma level 0.047 Q1 1 0.1737 0.7252 0.3552 11.00000 0.05 0.53 Q2 1 0.0625 0.6066 0.3341 11.00000 0.05 0.43 Q3 1 -0.2181 0.6742 0.6344 11.00000 0.05 0.37 Q4 1 -0.0624 0.4731 0.3113 11.00000 0.05 0.21 Q5 1 -0.0988 0.4543 0.1583 11.00000 0.05 0.19 Q6 1 -0.0799 0.4065 0.6080 11.00000 0.05 0.19 Q7 1 0.1631 0.2618 0.5613 11.00000 0.05 0.18 Q8 1 -0.0845 0.3326 0.6375 11.00000 0.05 0.18 Q9 1 0.1040 0.3097 0.4197 11.00000 0.05 0.18 Q10 1 -0.0636 0.3965 0.6871 11.00000 0.05 0.18 Q11 1 0.0873 0.5023 0.7449 11.00000 0.05 0.17 Q12 1 0.0673 0.5303 0.2893 11.00000 0.05 0.17 Q13 1 0.2802 0.4384 0.5598 11.00000 0.05 0.17 Q14 1 0.2033 0.3236 0.5292 11.00000 0.05 0.17 Q15 1 0.0610 0.4173 0.7005 11.00000 0.05 0.16 Q16 1 0.1057 0.2246 0.4368 11.00000 0.05 0.16 Q17 1 -0.0926 0.4545 0.5496 11.00000 0.05 0.16 Q18 1 0.2133 0.5337 0.3210 11.00000 0.05 0.16 Q19 1 0.1544 0.3636 0.4597 11.00000 0.05 0.16 Q20 1 0.1560 0.4753 0.5876 11.00000 0.05 0.16 ; _shelx_res_checksum 51455 _shelx_hkl_file ; -1 0 0 0.02 0.02 3 0 0 0.14 0.14 4 0 0 1000.00 37.58 5 0 0 0.04 0.20 -6 0 0 56.95 2.47 -7 0 0 1.21 0.41 -8 0 0 324.44 10.97 -8 0 0 351.28 11.78 -8 0 0 329.53 11.04 -8 0 0 315.78 11.04 -8 0 0 337.68 11.02 -8 0 0 310.04 10.93 -8 0 0 303.21 10.95 -9 0 0 0.17 0.16 -9 0 0 0.08 0.15 -9 0 0 0.20 0.11 -9 0 0 0.04 0.16 -9 0 0 0.13 0.28 -9 0 0 0.21 0.08 -9 0 0 0.05 0.10 -9 0 0 -0.03 0.06 -10 0 0 26.86 1.13 10 0 0 28.48 1.35 -10 0 0 26.25 1.01 -10 0 0 26.89 0.95 -10 0 0 26.90 0.98 -10 0 0 25.78 0.97 -10 0 0 27.06 1.11 -11 0 0 0.18 0.13 -11 0 0 0.29 0.24 -11 0 0 0.17 0.09 -11 0 0 0.09 0.19 -11 0 0 0.22 0.07 -12 0 0 83.44 2.81 -12 0 0 79.12 2.78 -12 0 0 82.72 2.92 -13 0 0 0.17 0.10 -13 0 0 0.06 0.14 -2 1 0 270.98 9.90 2 1 0 284.44 10.70 3 1 0 188.29 7.48 4 -1 0 3.66 0.53 5 -1 0 34.51 1.95 -6 1 0 41.53 2.07 -6 -1 0 42.55 1.87 -7 -1 0 95.77 3.77 -7 1 0 102.79 4.04 -7 -1 0 84.73 3.17 -7 1 0 90.97 3.17 -8 -1 0 0.86 0.17 -8 1 0 0.79 0.10 -8 -1 0 0.53 0.16 -8 -1 0 0.72 0.40 -8 1 0 0.95 0.20 -8 1 0 0.78 0.13 -8 1 0 0.73 0.17 -8 -1 0 0.80 0.08 -8 1 0 0.93 0.19 -8 1 0 0.88 0.13 -8 1 0 1.17 0.49 -8 -1 0 0.71 0.09 -8 -1 0 0.73 0.15 -8 -1 0 0.96 0.14 -9 -1 0 67.20 2.33 -9 -1 0 69.34 2.31 -9 1 0 63.26 2.33 -9 -1 0 71.53 2.40 -9 1 0 66.24 2.42 -9 -1 0 64.07 2.29 -9 -1 0 69.88 2.28 -9 1 0 65.56 2.29 -9 -1 0 68.30 2.42 -9 1 0 66.18 2.31 -9 1 0 69.96 2.43 -9 1 0 55.84 2.91 9 -1 0 72.68 2.67 -9 -1 0 69.05 2.43 -9 1 0 63.36 2.31 -10 -1 0 6.44 0.26 -10 -1 0 6.42 0.43 10 -1 0 6.65 0.63 -10 -1 0 6.33 0.29 -10 1 0 6.60 0.28 -10 -1 0 6.58 0.32 -10 -1 0 6.06 0.34 -10 1 0 6.96 0.47 -10 -1 0 6.53 0.47 -10 1 0 6.58 0.32 -10 1 0 6.58 0.45 -10 1 0 6.26 0.31 -11 -1 0 108.33 3.94 -11 1 0 122.20 4.11 -11 -1 0 117.64 3.97 11 1 0 109.54 4.50 -11 -1 0 112.65 3.92 -11 1 0 118.76 3.97 -11 -1 0 112.36 4.08 -11 1 0 125.51 4.14 -11 -1 0 116.58 4.13 -11 -1 0 112.39 4.00 -11 1 0 119.03 3.94 -11 1 0 118.78 3.97 -12 1 0 24.67 0.91 -12 1 0 25.86 1.05 -12 1 0 25.34 0.93 -12 -1 0 25.84 0.93 -12 1 0 25.15 0.88 -12 -1 0 26.76 1.04 -13 -1 0 8.78 0.43 -13 1 0 8.26 0.44 -13 -1 0 8.08 0.34 0 -2 0 413.28 15.91 -2 2 0 50.16 1.76 -2 2 0 46.23 1.66 3 2 0 131.22 5.19 -3 2 0 125.59 4.38 -3 2 0 119.01 4.30 4 2 0 99.08 3.76 5 -2 0 53.05 2.76 -6 -2 0 86.90 3.31 -6 2 0 84.21 3.71 -7 2 0 39.74 1.40 -7 2 0 43.77 2.28 7 -2 0 42.16 1.65 -7 -2 0 37.79 1.38 -7 2 0 36.90 1.41 -7 -2 0 43.28 1.91 -8 -2 0 111.92 4.17 8 -2 0 129.01 4.40 -8 -2 0 115.31 4.05 -8 -2 0 114.90 4.10 -8 -2 0 126.64 4.09 -8 2 0 117.87 4.10 -8 -2 0 114.85 4.14 -8 -2 0 126.42 4.66 -8 -2 0 113.84 4.16 -8 2 0 124.19 4.11 -8 2 0 134.10 5.18 -8 -2 0 111.92 4.07 -8 2 0 117.82 4.17 -8 2 0 120.78 4.07 -8 2 0 119.57 4.08 -9 2 0 3.69 0.22 -9 -2 0 3.13 0.18 -9 -2 0 2.98 0.32 9 -2 0 4.01 0.49 -9 2 0 4.14 0.35 -9 -2 0 3.72 0.24 -9 2 0 3.20 0.33 -9 -2 0 3.78 0.17 -9 2 0 4.42 0.21 -9 -2 0 3.41 0.30 -9 2 0 4.10 0.71 -9 -2 0 3.70 0.23 -9 -2 0 3.34 0.31 -9 2 0 3.37 0.22 -10 2 0 39.11 1.44 -10 2 0 41.30 1.41 -10 -2 0 40.52 1.38 -10 -2 0 39.33 1.53 -10 2 0 42.16 1.57 -10 2 0 39.38 1.42 -10 -2 0 37.63 1.56 -10 -2 0 39.33 1.40 -10 -2 0 39.31 1.45 -10 2 0 41.57 1.57 -10 -2 0 42.49 1.43 -10 -2 0 40.88 1.53 -11 -2 0 26.14 1.02 -11 -2 0 27.74 0.94 -11 -2 0 28.08 1.00 -11 2 0 27.72 1.15 -11 -2 0 26.40 0.96 -11 -2 0 26.81 1.11 -11 2 0 28.49 0.97 -11 2 0 27.34 1.00 -11 2 0 28.37 1.15 -11 2 0 27.71 1.01 11 2 0 26.60 1.35 -12 2 0 30.92 1.15 -12 2 0 33.54 1.28 -12 -2 0 33.34 1.16 -12 2 0 32.39 1.15 -12 2 0 32.33 1.12 -12 -2 0 31.27 1.25 -13 -2 0 20.69 0.73 -13 -2 0 19.85 0.80 -13 2 0 19.76 0.81 0 3 0 0.04 0.04 -1 3 0 127.61 4.71 1 -3 0 131.05 4.71 -1 -3 0 152.88 4.73 -2 3 0 109.40 3.81 -2 -3 0 106.82 3.73 2 -3 0 107.59 3.68 -2 3 0 109.77 3.71 3 3 0 24.39 1.23 3 -3 0 22.20 0.82 -3 3 0 23.62 0.97 -3 3 0 21.06 0.82 4 -3 0 1.87 0.20 -4 3 0 1.96 0.28 -4 3 0 1.75 0.12 5 3 0 27.39 1.46 5 -3 0 27.64 1.13 -6 -3 0 14.54 0.86 6 -3 0 14.96 0.74 -7 3 0 31.24 1.15 -7 -3 0 29.63 1.11 -7 -3 0 35.50 1.62 -7 3 0 32.00 1.14 7 -3 0 34.40 1.41 -8 -3 0 13.50 0.68 -8 3 0 16.17 0.69 -8 -3 0 15.76 0.67 -8 -3 0 14.47 0.57 -8 3 0 16.17 0.60 -8 3 0 16.23 0.62 -8 -3 0 15.72 0.62 -8 -3 0 18.18 1.04 8 -3 0 17.22 0.90 -8 -3 0 15.99 0.56 -8 -3 0 16.36 1.03 -8 3 0 16.54 1.08 -8 3 0 15.36 0.59 -8 -3 0 14.80 0.68 -8 -3 0 15.82 0.62 -8 -3 0 16.41 0.61 -9 3 0 0.18 0.09 -9 3 0 0.08 0.10 9 -3 0 0.10 0.35 -9 3 0 0.02 0.10 -9 -3 0 0.39 0.12 -9 -3 0 0.06 0.15 -9 -3 0 0.10 0.15 -9 -3 0 0.17 0.12 -9 -3 0 0.19 0.12 -9 -3 0 0.01 0.05 -9 3 0 0.03 0.18 -9 3 0 0.08 0.37 -9 -3 0 -0.04 0.17 -9 -3 0 0.06 0.06 -9 3 0 0.09 0.17 -10 -3 0 2.61 0.14 -10 -3 0 2.43 0.15 -10 3 0 2.49 0.19 -10 3 0 2.77 0.37 -10 -3 0 2.65 0.24 -10 3 0 2.68 0.20 -10 -3 0 2.17 0.34 -10 3 0 2.67 0.34 -10 3 0 2.08 0.57 -10 -3 0 2.84 0.22 -10 -3 0 2.63 0.31 -10 -3 0 2.75 0.31 -10 3 0 2.70 0.23 -11 3 0 0.74 0.12 -11 -3 0 0.65 0.10 -11 3 0 0.90 0.25 -11 3 0 0.67 0.14 -11 -3 0 0.79 0.16 -11 3 0 0.51 0.13 -11 -3 0 0.59 0.20 -11 3 0 0.75 0.24 -11 -3 0 0.68 0.15 -12 3 0 43.31 1.60 -12 -3 0 43.65 1.48 -12 3 0 42.50 1.45 -12 -3 0 40.57 1.56 -12 3 0 41.57 1.48 -12 3 0 40.20 1.46 -13 -3 0 0.53 0.14 -13 3 0 0.64 0.16 -13 -3 0 0.47 0.11 0 4 0 2.99 0.17 0 -4 0 3.01 0.15 1 4 0 81.56 2.88 -1 4 0 83.03 2.89 -1 -4 0 86.83 2.92 1 -4 0 83.35 2.86 2 -4 0 125.71 4.24 -2 -4 0 124.28 4.31 -2 4 0 124.17 4.28 3 -4 0 5.07 0.24 -3 4 0 5.62 0.40 -3 4 0 5.18 0.26 3 -4 0 5.33 0.34 3 4 0 5.01 0.58 4 -4 0 61.87 2.24 -4 4 0 65.52 2.25 4 4 0 64.72 2.84 -4 4 0 66.75 2.47 4 -4 0 64.11 2.37 5 -4 0 195.48 6.75 5 4 0 195.55 7.30 -5 4 0 181.69 6.56 -5 -4 0 203.57 7.11 6 -4 0 0.70 0.25 -6 -4 0 1.04 0.39 -6 -4 0 0.73 0.29 7 -4 0 0.55 0.30 -7 -4 0 0.39 0.06 -7 -4 0 0.30 0.05 -7 4 0 0.26 0.55 -7 4 0 0.22 0.07 -7 -4 0 0.27 0.30 -7 4 0 0.24 0.08 -7 -4 0 0.55 0.29 8 -4 0 6.92 0.57 -8 -4 0 5.75 0.26 -8 -4 0 6.56 0.31 -8 -4 0 6.34 0.29 -8 -4 0 5.75 0.30 -8 -4 0 6.01 0.35 -8 -4 0 6.49 0.25 -8 4 0 5.72 0.35 -8 -4 0 5.15 0.37 -8 -4 0 5.56 0.36 -8 4 0 6.77 0.29 -8 4 0 6.30 0.37 -8 4 0 6.69 0.86 -8 -4 0 6.93 0.69 -8 -4 0 6.77 0.67 -8 4 0 6.12 0.31 -8 4 0 6.82 0.90 -9 -4 0 6.59 0.29 -9 -4 0 6.55 0.41 -9 4 0 7.33 0.35 -9 4 0 7.77 0.44 -9 -4 0 7.12 0.35 -9 -4 0 6.91 0.27 -9 -4 0 6.03 0.43 -9 4 0 7.70 0.33 -9 -4 0 7.19 0.35 -9 -4 0 7.43 0.34 -9 -4 0 7.09 0.42 -10 4 0 0.37 0.40 -10 -4 0 0.87 0.15 -10 -4 0 0.73 0.20 -10 -4 0 0.71 0.15 -10 -4 0 0.70 0.09 -10 -4 0 1.14 0.23 -10 4 0 0.79 0.14 -10 4 0 0.72 0.22 -10 4 0 0.76 0.25 -10 4 0 0.70 0.15 -10 -4 0 0.58 0.08 -10 4 0 0.68 0.12 -10 -4 0 0.68 0.15 -11 4 0 2.64 0.36 -11 4 0 2.01 0.33 -11 -4 0 2.04 0.13 -11 4 0 2.11 0.18 -11 -4 0 1.91 0.29 -11 4 0 2.52 0.21 -11 4 0 2.40 0.22 -11 -4 0 2.21 0.21 -11 -4 0 2.16 0.23 -12 -4 0 12.06 0.57 -12 4 0 12.42 0.50 -12 4 0 12.83 0.62 -12 -4 0 12.41 0.52 -12 4 0 12.39 0.47 -12 -4 0 12.65 0.50 -13 4 0 3.51 0.28 0 5 0 0.16 0.07 0 -5 0 0.28 0.07 -1 -5 0 8.49 0.33 -1 5 0 7.92 0.37 1 5 0 7.94 0.36 1 -5 0 7.87 0.34 -2 -5 0 313.56 10.94 2 5 0 297.12 10.82 2 -5 0 316.72 10.95 -2 5 0 347.99 11.29 -3 5 0 30.73 1.12 3 5 0 30.58 1.70 -3 5 0 29.82 1.28 -3 -5 0 29.33 1.04 3 -5 0 28.68 1.08 4 5 0 81.65 3.48 4 -5 0 75.93 2.85 -4 5 0 76.35 2.71 -4 5 0 78.53 2.95 4 -5 0 76.66 2.71 -5 -5 0 1.89 0.44 5 -5 0 1.33 0.27 -5 5 0 1.41 0.14 -5 5 0 1.24 0.33 5 5 0 1.65 0.50 -5 -5 0 1.76 0.35 -6 -5 0 21.03 0.75 -6 5 0 21.37 0.78 -6 5 0 21.13 0.80 -6 -5 0 22.84 1.39 6 -5 0 22.00 1.04 -7 -5 0 65.35 2.80 -7 -5 0 54.80 2.00 -7 -5 0 57.48 1.99 -7 -5 0 63.96 2.61 -7 -5 0 58.59 2.04 -7 -5 0 57.49 2.02 -7 5 0 58.82 2.03 -7 -5 0 52.47 2.04 7 -5 0 59.61 2.35 -7 -5 0 51.73 2.07 -7 5 0 57.78 2.00 -7 5 0 57.67 2.05 -7 5 0 66.59 3.65 -8 -5 0 1.28 0.22 -8 -5 0 1.54 0.10 -8 -5 0 1.51 0.51 -8 5 0 1.59 0.16 -8 -5 0 1.29 0.22 -8 -5 0 1.52 0.12 -8 5 0 1.68 0.19 -8 -5 0 1.52 0.45 -8 5 0 2.08 0.79 -8 -5 0 1.45 0.16 -8 5 0 2.35 0.18 -8 5 0 1.72 0.24 -8 5 0 1.69 0.70 8 -5 0 1.72 0.41 -8 -5 0 1.58 0.18 -8 -5 0 1.52 0.17 -9 5 0 17.39 0.70 -9 -5 0 17.83 0.76 -9 5 0 18.99 0.68 -9 -5 0 17.56 0.76 -9 -5 0 17.22 0.64 -9 -5 0 17.63 0.70 -9 -5 0 18.12 0.63 -9 -5 0 17.79 0.67 -9 5 0 17.71 0.78 -9 -5 0 16.88 0.69 -10 -5 0 6.33 0.31 -10 5 0 5.67 0.32 -10 -5 0 5.65 0.40 -10 -5 0 5.68 0.32 -10 5 0 6.75 0.31 -10 5 0 6.41 0.35 -10 5 0 6.18 0.43 -10 -5 0 5.85 0.25 -10 5 0 6.10 0.48 -10 -5 0 5.98 0.24 -10 -5 0 5.80 0.41 -10 -5 0 5.56 0.33 -11 -5 0 40.42 1.54 -11 5 0 46.72 1.57 -11 -5 0 43.10 1.53 -11 5 0 47.30 1.53 -11 -5 0 41.04 1.55 -11 5 0 47.79 1.69 -11 5 0 43.53 1.56 -11 -5 0 41.82 1.49 -11 -5 0 40.07 1.61 -12 5 0 2.15 0.15 -12 5 0 1.94 0.17 -12 5 0 2.21 0.30 -12 5 0 2.00 0.18 -12 -5 0 2.00 0.18 -12 -5 0 2.10 0.20 -13 5 0 27.79 1.05 0 6 0 20.58 0.80 0 -6 0 19.86 0.76 1 6 0 99.22 3.34 -1 6 0 97.73 3.35 1 -6 0 84.06 3.30 -1 -6 0 103.16 3.30 -2 -6 0 11.01 0.43 2 -6 0 10.76 0.45 2 6 0 10.64 0.47 -2 6 0 10.70 0.49 3 -6 0 3.64 0.22 -3 -6 0 3.66 0.18 3 6 0 3.35 0.62 -3 6 0 3.69 0.39 -3 6 0 4.09 0.26 4 6 0 5.28 0.76 -4 6 0 4.74 0.47 -4 -6 0 6.07 0.73 -4 6 0 4.38 0.29 4 -6 0 5.05 0.29 5 6 0 5.17 0.80 -5 6 0 4.37 0.28 -5 -6 0 5.88 0.75 -5 6 0 4.88 0.51 -6 -6 0 45.87 2.88 -6 6 0 41.90 1.49 -6 6 0 39.19 1.52 -6 6 0 39.55 1.46 -6 -6 0 39.04 1.44 -6 -6 0 46.09 2.34 -7 6 0 23.63 0.84 -7 -6 0 25.62 1.65 -7 -6 0 21.73 0.92 -7 -6 0 23.52 0.85 -7 -6 0 25.67 1.42 -7 -6 0 22.84 0.82 -7 6 0 23.94 0.88 -7 6 0 24.41 0.89 -7 -6 0 24.94 0.88 -7 -6 0 21.73 0.87 -7 6 0 26.73 2.29 -7 6 0 23.65 0.86 -7 -6 0 20.99 0.90 -7 6 0 22.18 0.88 -7 -6 0 22.50 0.83 -8 -6 0 8.65 0.40 -8 6 0 8.08 0.45 -8 -6 0 9.02 0.34 -8 6 0 8.46 0.38 -8 -6 0 7.93 0.44 -8 6 0 8.35 0.41 -8 -6 0 9.19 0.94 -8 -6 0 8.64 0.33 -8 6 0 7.99 0.41 -8 6 0 9.12 1.20 -8 6 0 8.50 0.32 -8 -6 0 9.54 0.84 -8 -6 0 8.29 0.39 -8 -6 0 9.04 0.37 -8 6 0 8.76 0.40 -8 -6 0 8.23 0.44 -9 -6 0 37.09 1.30 -9 -6 0 36.57 1.27 -9 6 0 35.24 1.28 -9 6 0 35.02 1.37 -9 -6 0 34.99 1.36 -9 -6 0 36.12 1.30 -9 6 0 34.56 1.31 -9 6 0 36.71 2.06 -9 6 0 35.97 2.13 -9 -6 0 35.95 1.25 -9 -6 0 34.86 1.36 -9 -6 0 36.84 1.23 -9 6 0 33.90 1.31 -10 6 0 77.56 2.74 -10 -6 0 77.41 2.73 -10 6 0 82.88 2.71 -10 -6 0 74.05 2.78 -10 -6 0 78.84 2.73 -10 -6 0 75.36 2.79 -10 -6 0 79.44 2.66 -10 -6 0 78.41 2.68 -10 -6 0 80.30 2.70 -10 6 0 78.43 2.81 -10 6 0 80.01 2.75 -11 6 0 0.67 0.15 -11 -6 0 0.55 0.13 -11 -6 0 0.63 0.09 -11 6 0 0.72 0.23 -11 6 0 0.67 0.12 -11 -6 0 0.68 0.15 -11 -6 0 0.66 0.14 -11 6 0 0.55 0.14 -12 6 0 7.55 0.34 -12 6 0 7.59 0.44 -12 6 0 7.93 0.35 -12 -6 0 7.60 0.35 -12 6 0 7.75 0.31 -12 -6 0 7.55 0.32 -13 6 0 3.89 0.28 0 -7 0 0.12 0.08 0 7 0 0.21 0.10 -1 -7 0 2.56 0.18 1 7 0 2.64 0.22 -1 7 0 2.33 0.23 1 -7 0 2.45 0.19 2 7 0 891.70 28.93 -2 -7 0 823.92 28.72 2 -7 0 786.17 28.83 -2 7 0 862.62 29.13 3 7 0 37.41 2.28 3 -7 0 38.12 1.42 -3 7 0 38.74 1.68 -3 7 0 40.94 1.47 -3 -7 0 38.79 1.37 -4 7 0 18.51 0.79 -4 7 0 18.25 1.02 4 7 0 19.26 1.55 -4 -7 0 20.28 1.50 4 -7 0 19.31 0.77 -5 -7 0 13.65 1.25 -5 -7 0 12.61 0.47 5 7 0 12.65 1.28 -5 7 0 11.82 0.49 -5 7 0 12.91 0.85 -5 7 0 13.67 0.58 -5 7 0 12.85 0.51 -5 -7 0 12.54 0.46 -6 7 0 361.95 12.27 -6 -7 0 363.22 14.26 -6 -7 0 350.82 12.23 -6 -7 0 363.35 12.28 -6 -7 0 384.72 13.55 -6 7 0 353.75 12.29 -6 7 0 371.95 12.29 -6 7 0 362.86 12.28 -6 -7 0 339.91 12.27 -6 7 0 378.52 12.26 -6 -7 0 367.99 12.28 -7 -7 0 18.93 1.27 -7 -7 0 16.64 0.67 -7 7 0 17.11 0.70 -7 7 0 20.43 2.05 -7 -7 0 18.41 1.52 -7 -7 0 18.74 0.63 -7 -7 0 15.51 0.71 -7 7 0 16.61 0.70 -7 7 0 17.98 0.65 -7 -7 0 17.50 0.64 -7 7 0 17.20 0.68 -7 7 0 18.28 0.67 -7 -7 0 15.24 0.72 -8 7 0 12.44 0.54 -8 7 0 12.27 0.55 -8 -7 0 13.80 1.04 -8 -7 0 12.82 0.59 -8 -7 0 11.88 0.58 -8 7 0 12.44 0.47 -8 7 0 12.75 0.56 -8 7 0 13.25 0.53 -8 -7 0 13.31 0.49 -8 -7 0 12.87 0.53 -8 -7 0 12.36 0.54 -8 -7 0 12.95 0.47 -8 -7 0 12.82 1.18 -8 -7 0 12.54 0.50 -8 7 0 13.66 1.52 -9 7 0 19.81 0.77 -9 7 0 18.09 1.65 -9 -7 0 21.08 0.71 -9 7 0 19.65 0.80 -9 -7 0 20.61 0.79 -9 7 0 21.70 1.67 -9 -7 0 18.25 0.83 -9 -7 0 20.86 0.75 -9 7 0 20.43 0.79 -9 -7 0 19.26 0.78 -9 -7 0 20.66 0.73 -10 -7 0 89.64 3.38 -10 7 0 100.72 3.36 -10 7 0 94.84 3.34 -10 -7 0 97.27 3.26 -10 -7 0 96.69 3.30 -10 -7 0 95.53 3.32 -10 -7 0 98.00 3.33 -10 7 0 92.82 3.33 -10 -7 0 93.98 3.27 -10 7 0 103.48 3.31 -11 -7 0 4.87 0.25 -11 7 0 4.60 0.39 -11 7 0 4.90 0.29 -11 7 0 4.79 0.25 -11 -7 0 4.79 0.27 -11 -7 0 4.97 0.28 -11 7 0 4.85 0.29 -11 -7 0 4.93 0.20 -12 7 0 18.87 0.69 -12 -7 0 18.17 0.69 -12 -7 0 16.99 0.68 -12 7 0 18.56 0.66 -12 7 0 18.92 0.77 -12 7 0 19.52 0.70 0 -8 0 8.36 0.39 0 8 0 8.12 0.45 -1 -8 0 159.03 5.96 1 8 0 179.89 6.05 -1 8 0 176.39 6.06 1 -8 0 183.90 5.99 -2 8 0 81.74 2.76 2 -8 0 76.22 2.69 -2 -8 0 74.93 2.65 2 8 0 72.12 2.72 3 -8 0 154.46 6.02 -3 8 0 190.78 6.10 3 8 0 180.94 7.33 -3 8 0 182.50 6.37 -3 -8 0 169.49 5.97 -4 8 0 90.88 3.20 4 8 0 90.18 4.47 -4 8 0 96.19 3.62 -4 -8 0 90.15 3.15 4 -8 0 93.62 3.27 -4 8 0 99.62 3.31 -4 -8 0 88.92 3.16 -5 -8 0 88.30 3.06 -5 8 0 86.84 3.55 -5 8 0 87.00 3.09 -5 8 0 88.35 3.11 -5 8 0 86.29 3.12 -5 8 0 89.70 3.19 -5 -8 0 91.33 3.08 -5 -8 0 89.44 3.08 -5 -8 0 90.07 3.10 -5 -8 0 95.40 4.42 -5 8 0 96.77 3.10 -5 8 0 93.66 3.13 -6 8 0 34.34 1.21 -6 -8 0 30.95 1.14 -6 8 0 32.07 1.20 -6 8 0 32.57 1.19 -6 -8 0 32.45 1.14 -6 8 0 34.90 1.17 -6 -8 0 30.34 1.17 -6 -8 0 31.65 1.18 -6 -8 0 32.97 1.13 6 -8 0 32.71 1.18 -6 -8 0 33.99 2.26 -7 8 0 73.38 2.55 -7 -8 0 74.07 2.53 -7 -8 0 76.93 3.76 -7 8 0 72.06 2.55 -7 8 0 71.64 2.54 -7 -8 0 73.81 2.49 -7 8 0 76.30 2.53 -7 -8 0 69.55 2.52 -7 -8 0 75.26 2.48 -7 8 0 73.88 2.50 -7 -8 0 62.49 2.56 -8 8 0 10.17 0.47 -8 8 0 9.37 0.44 -8 8 0 10.37 1.48 -8 -8 0 10.50 1.12 -8 -8 0 10.25 0.46 -8 -8 0 9.32 0.49 -8 -8 0 10.39 0.39 -8 -8 0 10.45 0.95 -8 8 0 9.75 0.47 -8 8 0 10.06 0.49 -8 8 0 10.16 0.39 -8 -8 0 9.55 0.45 -8 -8 0 10.42 0.40 -9 -8 0 109.73 4.20 -9 -8 0 125.93 4.10 -9 8 0 122.21 4.18 -9 -8 0 122.41 4.12 -9 8 0 122.09 4.15 -9 8 0 122.76 5.42 -9 8 0 117.48 5.48 -9 8 0 125.01 4.19 -9 -8 0 119.31 4.16 -9 -8 0 124.29 4.17 -10 -8 0 2.08 0.14 -10 8 0 2.36 0.23 -10 -8 0 2.04 0.12 -10 -8 0 2.04 0.22 -10 -8 0 2.08 0.22 -10 -8 0 1.78 0.27 -10 8 0 2.01 0.22 -10 8 0 2.25 0.19 -10 -8 0 1.92 0.17 -10 8 0 2.18 0.24 -11 8 0 1.26 0.15 -11 -8 0 1.15 0.17 -11 8 0 1.17 0.18 -11 8 0 1.03 0.18 -11 -8 0 1.11 0.09 -11 8 0 1.32 0.17 -11 8 0 1.10 0.22 -11 -8 0 1.33 0.17 -12 8 0 0.46 0.15 -12 -8 0 0.63 0.11 -12 8 0 0.66 0.10 0 -9 0 0.09 0.11 0 9 0 0.08 0.13 -1 9 0 16.12 0.76 -1 -9 0 16.91 0.68 1 -9 0 17.20 0.71 1 9 0 15.92 0.76 -2 -9 0 250.06 9.00 -2 -9 0 244.80 9.06 -2 9 0 282.89 9.19 2 -9 0 300.98 9.25 2 9 0 275.43 9.18 2 9 0 248.34 10.49 -3 -9 0 8.69 0.35 3 -9 0 9.35 0.47 -3 -9 0 8.65 0.36 -3 9 0 9.56 0.52 -3 -9 0 9.74 0.41 -4 -9 0 11.12 0.42 -4 -9 0 10.45 0.40 4 -9 0 11.67 0.55 -4 9 0 10.67 0.57 -4 -9 0 9.97 0.44 -4 9 0 10.99 0.45 -4 -9 0 10.76 0.42 4 -9 0 11.36 0.45 -4 9 0 10.63 0.82 -4 -9 0 11.75 0.51 -4 -9 0 10.96 0.42 -4 9 0 10.41 0.45 -4 9 0 10.42 0.46 -4 9 0 10.49 0.46 -5 -9 0 22.66 0.79 -5 -9 0 21.54 0.80 -5 9 0 23.44 0.84 -5 -9 0 20.31 0.80 -5 -9 0 22.52 0.83 -5 9 0 23.00 0.85 5 -9 0 22.65 0.94 -5 -9 0 21.31 0.80 -5 -9 0 22.67 0.81 5 -9 0 22.77 0.84 -5 9 0 23.27 0.86 -5 -9 0 21.07 0.83 -5 9 0 24.29 0.94 -5 9 0 21.59 0.86 -6 -9 0 330.03 11.63 -6 9 0 345.28 11.67 -6 -9 0 374.74 11.76 6 -9 0 348.13 11.65 -6 9 0 339.66 11.63 -6 -9 0 324.88 11.60 -6 -9 0 327.89 11.64 -6 9 0 363.72 11.63 -6 -9 0 343.67 13.29 -6 9 0 355.86 11.66 -6 9 0 324.84 11.66 -6 -9 0 353.30 11.64 -7 9 0 31.36 1.20 -7 9 0 32.21 1.23 -7 -9 0 34.76 2.36 -7 -9 0 34.38 1.16 7 -9 0 33.92 1.22 -7 9 0 32.36 1.24 -7 -9 0 31.51 1.21 -7 -9 0 33.83 1.17 -7 -9 0 31.96 1.17 -7 9 0 33.87 1.19 -7 -9 0 34.63 1.22 -7 9 0 33.47 1.25 -8 -9 0 59.74 2.06 -8 9 0 58.55 2.13 -8 -9 0 64.84 2.12 -8 9 0 61.23 2.13 -8 -9 0 61.83 2.83 -8 9 0 59.08 2.09 -8 9 0 62.78 2.15 -8 -9 0 63.87 2.05 -8 -9 0 57.13 3.06 -8 -9 0 55.28 2.06 -8 9 0 57.23 2.05 -8 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12.58 0.50 -1 4 -17 13.44 0.50 2 4 -17 12.71 0.49 -2 -4 -17 13.27 0.49 -2 -4 -17 12.75 0.51 2 4 -17 12.97 0.49 -2 4 17 12.91 0.51 2 -4 17 12.90 0.51 2 -4 17 12.64 0.48 2 4 -17 12.95 0.55 -2 -4 -17 13.01 0.49 -2 4 17 13.05 0.50 -2 -4 17 14.77 0.59 -2 -4 17 15.84 0.60 -2 4 -17 16.87 0.66 -2 4 -17 14.11 1.10 -2 4 -17 16.93 1.14 2 -4 -17 16.83 0.60 2 -4 -17 16.43 0.61 -2 4 -17 16.78 0.61 -2 -4 17 16.17 0.61 2 4 17 15.72 0.60 2 -4 -17 16.07 0.58 3 -4 17 14.21 0.53 -3 -4 -17 15.01 0.54 3 -4 17 14.61 0.57 3 4 -17 13.64 0.54 -3 4 17 14.93 0.54 3 4 -17 14.89 0.59 3 4 -17 14.15 0.54 -3 4 17 14.10 0.55 -3 -4 -17 14.59 0.55 -3 -4 17 10.66 0.43 -3 4 -17 11.86 0.45 -3 -4 17 11.71 0.44 3 -4 -17 11.36 0.45 3 -4 -17 10.62 0.43 3 -4 -17 11.40 0.42 -3 -4 17 10.62 0.42 -3 4 -17 12.10 0.50 4 4 -17 2.96 0.21 -4 4 17 2.76 0.16 -4 -4 -17 3.16 0.19 4 4 -17 2.61 0.22 -4 -4 17 3.21 0.16 -4 4 -17 3.24 0.23 4 -4 -17 3.12 0.19 4 -4 -17 2.87 0.18 -4 4 -17 3.10 0.22 0 -5 -17 8.81 0.36 0 -5 -17 8.72 0.94 0 -5 -17 9.13 0.39 0 -5 17 9.43 0.38 0 5 -17 9.41 0.43 0 -5 17 9.06 0.37 0 5 17 9.30 0.38 0 -5 -17 9.43 0.37 0 5 -17 8.95 0.38 0 5 -17 8.89 0.34 0 -5 17 8.67 0.36 1 5 -17 18.75 0.69 -1 -5 -17 19.11 0.68 -1 -5 -17 18.97 0.71 -1 -5 -17 18.74 0.69 -1 5 17 19.49 0.70 1 5 -17 18.84 0.68 1 5 -17 18.80 0.74 1 -5 17 18.58 0.68 1 -5 17 18.53 0.70 -1 -5 17 28.72 1.01 1 -5 -17 29.75 1.02 -1 -5 17 29.34 1.03 -1 5 -17 25.18 1.86 1 -5 -17 28.80 1.03 -1 -5 17 28.36 1.02 -1 5 -17 30.02 1.07 -1 5 -17 29.00 1.03 1 5 17 28.91 1.03 2 -5 17 3.29 0.19 2 5 -17 3.16 0.23 -2 5 17 3.35 0.18 2 -5 17 3.41 0.17 2 5 -17 3.05 0.18 -2 5 17 3.35 0.19 -2 -5 -17 3.46 0.20 -2 -5 -17 3.53 0.18 -2 -5 -17 3.32 0.17 -2 5 -17 4.14 0.27 -2 -5 17 4.53 0.21 -2 -5 17 4.23 0.21 2 -5 -17 4.44 0.23 2 -5 -17 4.36 0.21 -2 -5 17 4.17 0.20 2 -5 -17 4.27 0.18 -2 5 -17 4.35 0.23 3 5 -17 9.46 0.41 -3 5 17 9.63 0.37 -3 5 17 9.24 0.37 -3 -5 -17 9.45 0.36 3 5 -17 9.16 0.37 -3 -5 -17 9.03 0.38 -3 5 -17 10.99 0.46 -3 5 -17 11.30 0.42 3 -5 -17 10.57 0.40 -3 -5 17 9.64 0.40 3 -5 -17 10.81 0.42 -3 -5 17 10.85 0.41 0 -6 -17 0.44 0.42 0 6 -17 0.46 0.06 0 -6 -17 0.39 0.07 0 -6 -17 0.45 0.10 0 -6 -17 0.61 0.09 0 -6 17 0.38 0.11 0 6 -17 0.52 0.09 0 6 -17 0.51 0.12 0 -6 17 0.33 0.08 0 6 17 0.63 0.09 0 -6 17 0.46 0.09 -1 -6 -17 8.80 0.35 1 6 -17 8.70 0.35 1 6 -17 9.34 0.41 1 -6 17 8.53 0.35 -1 -6 -17 9.56 0.36 1 -6 17 9.21 0.37 -1 -6 -17 9.03 0.38 -1 6 17 9.34 0.37 -1 -6 17 5.57 0.24 -1 -6 17 5.43 0.25 1 -6 -17 5.36 0.26 1 -6 -17 5.59 0.25 -1 6 -17 5.89 0.26 -1 6 -17 5.84 0.30 -1 -6 17 5.61 0.25 -2 -6 -17 40.83 1.40 -2 6 17 39.30 1.39 -2 -6 -17 40.21 1.38 2 6 -17 38.87 1.38 2 6 -17 40.34 1.42 -2 -6 -17 39.87 1.38 -2 -6 17 33.95 1.22 -2 6 -17 36.30 1.28 -2 -6 17 35.17 1.23 2 -6 -17 35.71 1.24 -2 6 -17 35.85 1.24 0 -7 -17 2.88 0.19 0 -7 -17 2.79 0.22 0 0 18 1.44 0.14 0 0 18 1.29 0.12 0 0 -18 1.33 0.13 0 0 -18 1.40 0.16 -1 0 18 32.04 1.10 1 0 -18 29.25 1.11 1 0 18 31.96 1.10 -1 0 18 29.62 1.08 -1 0 -18 33.60 1.10 -1 0 -18 28.21 1.12 1 0 -18 32.22 1.09 1 0 18 30.50 1.08 -2 0 18 0.32 0.08 -2 0 18 0.41 0.09 2 0 18 0.30 0.08 -2 0 -18 0.32 0.08 2 0 -18 0.35 0.06 0 1 18 17.58 0.64 0 -1 18 17.67 0.64 0 1 18 16.20 0.61 0 -1 -18 18.12 0.63 0 -1 -18 14.89 1.63 0 1 -18 18.07 0.63 0 1 -18 16.72 0.66 0 -1 18 17.32 0.62 -1 1 18 0.70 0.12 1 -1 18 0.59 0.09 -1 -1 -18 0.87 0.12 1 1 -18 0.49 0.08 1 1 -18 0.44 0.09 1 -1 18 0.59 0.09 -1 1 18 0.62 0.12 -1 1 -18 1.32 0.13 1 -1 -18 1.37 0.13 -1 -1 18 1.28 0.13 -1 1 -18 1.11 0.16 1 1 18 1.26 0.13 1 1 18 1.36 0.11 -1 -1 18 1.05 0.11 2 -1 18 12.17 0.46 -2 1 18 12.30 0.47 -2 -1 -18 13.01 0.47 2 1 -18 11.45 0.51 2 1 -18 12.69 0.45 2 -1 -18 8.20 0.33 -2 -1 18 8.59 0.35 -2 1 -18 8.20 0.42 2 1 18 8.69 0.33 -2 -1 18 8.41 0.34 -2 1 -18 9.04 0.35 0 -2 -18 27.56 0.94 0 -2 18 26.44 0.93 0 2 18 24.50 0.92 0 2 -18 26.22 0.97 0 2 18 26.35 0.95 0 2 -18 26.45 0.94 0 -2 18 27.32 0.95 1 2 -18 24.19 0.87 1 -2 18 23.25 0.86 1 -2 18 24.20 0.87 1 2 -18 24.31 0.90 -1 2 18 24.83 0.88 -1 -2 -18 25.15 0.87 -1 2 -18 18.41 0.63 1 2 18 16.35 0.61 1 -2 -18 17.29 0.62 -1 -2 18 16.17 0.61 -1 -2 18 17.11 0.63 -1 2 -18 16.64 0.66 2 2 -18 0.09 0.10 -2 -2 -18 0.16 0.07 2 -2 18 0.22 0.07 -2 2 18 0.22 0.07 2 2 18 0.13 0.07 -2 2 -18 0.20 0.08 -2 2 -18 0.04 0.10 -2 -2 18 0.07 0.07 0 -3 -18 3.98 0.19 0 -3 18 3.57 0.19 0 3 -18 3.84 0.23 0 3 18 3.92 0.20 0 -3 18 3.41 0.18 0 3 -18 3.70 0.19 1 -3 18 2.07 0.13 1 3 -18 2.38 0.19 -1 -3 -18 2.12 0.14 -1 3 18 2.15 0.15 1 -3 -18 4.14 0.20 -1 3 -18 3.96 0.24 -1 -3 18 3.91 0.20 -1 -3 18 3.88 0.20 -1 3 -18 4.11 0.20 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 6678 _shelx_shelxl_version_number 2014/7 _olex2_submission_original_sample_id OMeCpstCuCl _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Cu1 Cu 0.12302(3) 0.53031(2) 0.34878(2) 0.01489(10) Uani 1 1 d . Fe2 Fe 0.10754(3) 0.41339(2) 0.61424(2) 0.01061(10) Uani 1 1 d . Cl3 Cl 0.13509(6) 0.66992(4) 0.35874(4) 0.02231(14) Uani 1 1 d . C8 C 0.1049(2) 0.40552(16) 0.35198(15) 0.0130(4) Uani 1 1 d . O2 O -0.12324(17) 0.47053(13) 0.27769(12) 0.0197(4) Uani 1 1 d . O1 O 0.15745(17) 0.28785(13) 0.14929(12) 0.0214(4) Uani 1 1 d . N2 N 0.12460(18) 0.35136(13) 0.42117(13) 0.0115(4) Uani 1 1 d . C19 C -0.0599(2) 0.37643(17) 0.64482(18) 0.0163(5) Uani 1 1 d . C25 C -0.1145(3) 0.4556(2) 0.49876(18) 0.0262(6) Uani 1 1 d . H25A H -0.0722 0.4987 0.4627 0.039 Uiso 1 1 calc GR H25B H -0.1961 0.4740 0.5040 0.039 Uiso 1 1 calc GR H25C H -0.1106 0.3968 0.4714 0.039 Uiso 1 1 calc GR C7 C 0.0342(2) 0.26641(17) 0.32582(16) 0.0130(5) Uani 1 1 d . H7 H -0.0022 0.2183 0.2964 0.016 Uiso 1 1 calc R N1 N 0.05094(18) 0.35161(14) 0.29356(13) 0.0132(4) Uani 1 1 d . C12 C 0.0894(2) 0.19821(17) 0.47494(16) 0.0141(5) Uani 1 1 d . H12 H 0.0569 0.1410 0.4652 0.017 Uiso 1 1 calc R C17 C 0.2853(2) 0.43031(17) 0.61345(17) 0.0157(5) Uani 1 1 d . H17 H 0.3290 0.4702 0.6487 0.019 Uiso 1 1 calc R C13 C 0.1438(2) 0.21563(17) 0.55172(16) 0.0143(5) Uani 1 1 d . C18 C 0.2569(2) 0.34129(18) 0.63616(16) 0.0151(5) Uani 1 1 d . H18 H 0.2765 0.3122 0.6892 0.018 Uiso 1 1 calc R C20 C -0.0603(2) 0.45161(18) 0.58759(16) 0.0160(5) Uani 1 1 d . C14 C 0.1931(2) 0.30313(17) 0.56440(16) 0.0133(5) Uani 1 1 d . C26 C 0.0193(3) 0.61403(19) 0.5939(2) 0.0296(7) Uani 1 1 d . H26A H 0.0895 0.6403 0.6197 0.044 Uiso 1 1 calc GR H26B H -0.0484 0.6509 0.6085 0.044 Uiso 1 1 calc GR H26C H 0.0281 0.6110 0.5304 0.044 Uiso 1 1 calc GR C4 C -0.1133(3) 0.46879(19) 0.11860(19) 0.0244(6) Uani 1 1 d . H4 H -0.1745 0.5108 0.1125 0.029 Uiso 1 1 calc R C22 C 0.0417(2) 0.49062(18) 0.71280(17) 0.0163(5) Uani 1 1 d . C23 C 0.0032(2) 0.40037(19) 0.72221(16) 0.0158(5) Uani 1 1 d . C10 C -0.2122(3) 0.5368(2) 0.2727(2) 0.0272(6) Uani 1 1 d . H10A H -0.1817 0.5894 0.2427 0.041 Uiso 1 1 calc GR H10B H -0.2370 0.5532 0.3318 0.041 Uiso 1 1 calc GR H10C H -0.2789 0.5132 0.2402 0.041 Uiso 1 1 calc GR C15 C 0.1816(2) 0.37169(16) 0.49989(16) 0.0118(5) Uani 1 1 d . C21 C 0.0020(2) 0.52236(17) 0.62956(17) 0.0171(5) Uani 1 1 d . C24 C -0.1193(3) 0.28923(18) 0.6284(2) 0.0263(6) Uani 1 1 d . H24A H -0.1200 0.2769 0.5656 0.040 Uiso 1 1 calc GR H24B H -0.1995 0.2920 0.6501 0.040 Uiso 1 1 calc GR H24C H -0.0772 0.2418 0.6589 0.040 Uiso 1 1 calc GR C9 C 0.2044(3) 0.2423(2) 0.07508(19) 0.0280(6) Uani 1 1 d . H9A H 0.2372 0.2857 0.0342 0.042 Uiso 1 1 calc GR H9B H 0.1423 0.2087 0.0460 0.042 Uiso 1 1 calc GR H9C H 0.2656 0.2013 0.0942 0.042 Uiso 1 1 calc GR C28 C 0.0229(3) 0.3428(2) 0.80072(19) 0.0280(7) Uani 1 1 d . H28A H 0.0156 0.2801 0.7840 0.042 Uiso 1 1 calc GR H28B H -0.0351 0.3569 0.8455 0.042 Uiso 1 1 calc GR H28C H 0.1012 0.3536 0.8239 0.042 Uiso 1 1 calc GR C27 C 0.1108(3) 0.5418(2) 0.77876(19) 0.0292(7) Uani 1 1 d . H27A H 0.1613 0.5009 0.8113 0.044 Uiso 1 1 calc GR H27B H 0.0577 0.5717 0.8193 0.044 Uiso 1 1 calc GR H27C H 0.1588 0.5862 0.7488 0.044 Uiso 1 1 calc GR C29 C 0.1560(2) 0.14877(18) 0.62380(17) 0.0185(5) Uani 1 1 d . H29A H 0.1168 0.1709 0.6763 0.028 Uiso 1 1 calc GR H29B H 0.2388 0.1393 0.6364 0.028 Uiso 1 1 calc GR H29C H 0.1206 0.0924 0.6057 0.028 Uiso 1 1 calc GR C3 C -0.0593(3) 0.4332(2) 0.04575(19) 0.0281(7) Uani 1 1 d . H3 H -0.0849 0.4513 -0.0105 0.034 Uiso 1 1 calc R C6 C 0.0142(2) 0.38044(17) 0.20867(16) 0.0153(5) Uani 1 1 d . C2 C 0.0308(3) 0.37210(19) 0.05176(18) 0.0235(6) Uani 1 1 d . H2 H 0.0664 0.3489 0.0006 0.028 Uiso 1 1 calc R C16 C 0.2378(2) 0.45053(17) 0.52910(16) 0.0141(5) Uani 1 1 d . H16 H 0.2429 0.5055 0.4988 0.017 Uiso 1 1 calc R C1 C 0.0683(2) 0.34525(17) 0.13438(17) 0.0177(5) Uani 1 1 d . C5 C -0.0762(2) 0.44177(18) 0.20111(17) 0.0172(5) Uani 1 1 d . C11 C 0.0802(2) 0.26500(17) 0.40785(16) 0.0122(5) Uani 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.01743(19) 0.01422(17) 0.01302(17) 0.00162(14) 0.00020(14) 0.00005(15) Fe2 0.00884(18) 0.01403(18) 0.00896(17) -0.00090(14) -0.00026(14) 0.00112(14) Cl3 0.0341(4) 0.0159(3) 0.0170(3) 0.0014(2) 0.0020(3) 0.0021(2) C8 0.0105(10) 0.0191(11) 0.0093(10) 0.0015(10) 0.0017(9) 0.0007(10) O2 0.0163(9) 0.0259(10) 0.0169(9) 0.0045(7) -0.0001(7) 0.0041(9) O1 0.0258(10) 0.0261(10) 0.0124(8) -0.0029(8) 0.0006(8) 0.0032(8) N2 0.0104(9) 0.0144(9) 0.0098(9) -0.0003(7) -0.0002(8) 0.0000(8) C19 0.0095(11) 0.0214(13) 0.0179(12) -0.0026(10) 0.0029(10) 0.0009(9) C25 0.0149(13) 0.0480(17) 0.0156(12) -0.0013(12) -0.0030(11) 0.0092(13) C7 0.0121(12) 0.0142(12) 0.0126(12) 0.0002(9) 0.0006(9) -0.0005(9) N1 0.0133(10) 0.0173(11) 0.0091(10) 0.0018(8) -0.0009(8) -0.0006(8) C12 0.0160(13) 0.0124(11) 0.0140(12) 0.0010(9) 0.0029(9) 0.0008(9) C17 0.0091(11) 0.0231(13) 0.0149(12) -0.0027(10) -0.0004(10) -0.0008(9) C13 0.0131(12) 0.0161(12) 0.0137(12) 0.0009(9) 0.0029(9) 0.0050(9) C18 0.0107(11) 0.0238(13) 0.0109(12) -0.0014(10) -0.0020(9) 0.0053(9) C20 0.0108(12) 0.0235(14) 0.0137(12) -0.0032(10) -0.0008(9) 0.0066(10) C14 0.0124(11) 0.0162(12) 0.0114(11) 0.0002(10) 0.0004(10) 0.0047(10) C26 0.0349(17) 0.0186(14) 0.0351(17) 0.0023(12) 0.0070(13) 0.0070(12) C4 0.0271(14) 0.0241(13) 0.0219(13) 0.0061(11) -0.0093(12) 0.0009(12) C22 0.0121(12) 0.0226(14) 0.0141(12) -0.0075(10) 0.0007(10) 0.0030(10) C23 0.0114(11) 0.0237(13) 0.0124(12) 0.0010(10) 0.0037(9) 0.0048(10) C10 0.0253(15) 0.0282(15) 0.0280(15) 0.0091(13) 0.0014(12) 0.0102(13) C15 0.0099(11) 0.0167(12) 0.0088(10) -0.0007(9) 0.0000(9) 0.0013(9) C21 0.0170(12) 0.0164(12) 0.0180(13) 0.0002(10) 0.0022(10) 0.0050(10) C24 0.0141(13) 0.0241(13) 0.0408(17) -0.0067(12) 0.0049(13) -0.0026(11) C9 0.0350(17) 0.0309(15) 0.0181(14) -0.0061(12) 0.0045(12) 0.0034(13) C28 0.0242(15) 0.0407(18) 0.0191(15) 0.0120(13) 0.0052(12) 0.0085(13) C27 0.0222(14) 0.0395(17) 0.0258(14) -0.0199(13) -0.0031(12) 0.0031(14) C29 0.0216(13) 0.0196(13) 0.0143(12) 0.0028(10) 0.0017(10) 0.0055(10) C3 0.0388(18) 0.0303(16) 0.0152(14) 0.0071(11) -0.0100(12) -0.0048(13) C6 0.0167(13) 0.0186(13) 0.0107(12) 0.0044(9) -0.0033(10) -0.0037(10) C2 0.0346(16) 0.0232(14) 0.0129(13) 0.0030(11) -0.0007(11) -0.0056(12) C16 0.0107(12) 0.0181(13) 0.0134(11) -0.0012(9) 0.0015(9) -0.0021(9) C1 0.0217(13) 0.0192(13) 0.0122(12) 0.0013(10) -0.0019(10) -0.0040(10) C5 0.0172(13) 0.0191(13) 0.0152(12) 0.0036(10) -0.0019(10) -0.0027(10) C11 0.0092(11) 0.0144(12) 0.0130(11) -0.0008(9) 0.0010(9) 0.0008(9) 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' N N 0.0311 0.0180 '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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 '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 C8 Cu1 Cl3 173.83(7) C19 Fe2 C17 164.36(11) C19 Fe2 C18 126.87(11) C19 Fe2 C14 108.08(10) C19 Fe2 C16 153.65(10) C17 Fe2 C14 68.09(10) C17 Fe2 C16 40.78(10) C18 Fe2 C17 40.44(11) C18 Fe2 C14 40.81(10) C18 Fe2 C16 68.98(10) C20 Fe2 C19 40.77(11) C20 Fe2 C17 153.64(11) C20 Fe2 C18 164.41(11) C20 Fe2 C14 126.56(10) C20 Fe2 C16 118.66(11) C22 Fe2 C19 68.93(10) C22 Fe2 C17 107.48(10) C22 Fe2 C18 119.11(10) C22 Fe2 C20 68.97(10) C22 Fe2 C14 154.10(11) C22 Fe2 C23 40.97(11) C22 Fe2 C21 40.97(11) C22 Fe2 C16 125.45(11) C23 Fe2 C19 40.91(10) C23 Fe2 C17 126.59(10) C23 Fe2 C18 107.76(10) C23 Fe2 C20 68.82(10) C23 Fe2 C14 119.80(11) C23 Fe2 C21 68.86(11) C23 Fe2 C16 163.64(11) C15 Fe2 C19 120.06(10) C15 Fe2 C17 67.69(10) C15 Fe2 C18 68.36(10) C15 Fe2 C20 107.82(10) C15 Fe2 C14 40.75(10) C15 Fe2 C22 163.31(11) C15 Fe2 C23 154.65(11) C15 Fe2 C21 126.04(10) C15 Fe2 C16 40.53(10) C21 Fe2 C19 68.77(10) C21 Fe2 C17 119.19(11) C21 Fe2 C18 153.51(11) C21 Fe2 C20 40.93(11) C21 Fe2 C14 163.94(10) C21 Fe2 C16 106.51(10) C16 Fe2 C14 68.92(10) N2 C8 Cu1 126.81(18) N2 C8 N1 103.4(2) N1 C8 Cu1 128.81(18) C5 O2 C10 117.3(2) C1 O1 C9 117.0(2) C8 N2 C15 128.1(2) C8 N2 C11 112.4(2) C15 N2 C11 119.5(2) C20 C19 Fe2 69.51(14) C20 C19 C23 108.0(2) C20 C19 C24 126.0(2) C23 C19 Fe2 69.39(14) C23 C19 C24 126.0(3) C24 C19 Fe2 128.60(19) H25A C25 H25B 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C20 C25 H25A 109.5 C20 C25 H25B 109.5 C20 C25 H25C 109.5 N1 C7 H7 126.6 C11 C7 H7 126.6 C11 C7 N1 106.8(2) C8 N1 C7 112.4(2) C8 N1 C6 123.4(2) C7 N1 C6 124.2(2) C13 C12 H12 119.4 C13 C12 C11 121.1(2) C11 C12 H12 119.4 Fe2 C17 H17 126.8 C18 C17 Fe2 69.76(14) C18 C17 H17 125.3 C18 C17 C16 109.4(2) C16 C17 Fe2 69.77(14) C16 C17 H17 125.3 C12 C13 C14 118.2(2) C12 C13 C29 123.4(2) C14 C13 C29 118.4(2) Fe2 C18 H18 125.5 C17 C18 Fe2 69.80(14) C17 C18 H18 126.1 C17 C18 C14 107.8(2) C14 C18 Fe2 70.22(14) C14 C18 H18 126.1 C19 C20 Fe2 69.72(14) C19 C20 C25 126.2(3) C19 C20 C21 108.1(2) C25 C20 Fe2 125.60(18) C21 C20 Fe2 69.51(14) C21 C20 C25 125.8(3) C13 C14 Fe2 126.35(18) C18 C14 Fe2 68.97(14) C18 C14 C13 131.6(2) C15 C14 Fe2 68.58(14) C15 C14 C13 121.8(2) C15 C14 C18 106.6(2) H26A C26 H26B 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C21 C26 H26A 109.5 C21 C26 H26B 109.5 C21 C26 H26C 109.5 C3 C4 H4 120.6 C3 C4 C5 118.7(3) C5 C4 H4 120.6 C23 C22 Fe2 69.59(14) C23 C22 C21 107.8(2) C23 C22 C27 125.6(3) C21 C22 Fe2 69.61(14) C21 C22 C27 126.6(3) C27 C22 Fe2 126.33(19) C19 C23 Fe2 69.70(14) C19 C23 C28 126.4(3) C22 C23 Fe2 69.44(14) C22 C23 C19 108.1(2) C22 C23 C28 125.5(3) C28 C23 Fe2 127.83(19) O2 C10 H10A 109.5 O2 C10 H10B 109.5 O2 C10 H10C 109.5 H10A C10 H10B 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 N2 C15 Fe2 127.41(17) N2 C15 C14 118.5(2) N2 C15 C16 131.5(2) C14 C15 Fe2 70.67(14) C16 C15 Fe2 70.34(14) C16 C15 C14 110.0(2) C20 C21 Fe2 69.56(14) C20 C21 C26 125.9(3) C20 C21 C22 108.0(2) C26 C21 Fe2 128.07(19) C22 C21 Fe2 69.42(14) C22 C21 C26 126.0(3) C19 C24 H24A 109.5 C19 C24 H24B 109.5 C19 C24 H24C 109.5 H24A C24 H24B 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 O1 C9 H9A 109.5 O1 C9 H9B 109.5 O1 C9 H9C 109.5 H9A C9 H9B 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C23 C28 H28A 109.5 C23 C28 H28B 109.5 C23 C28 H28C 109.5 H28A C28 H28B 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C22 C27 H27A 109.5 C22 C27 H27B 109.5 C22 C27 H27C 109.5 H27A C27 H27B 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C13 C29 H29A 109.5 C13 C29 H29B 109.5 C13 C29 H29C 109.5 H29A C29 H29B 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C4 C3 H3 118.8 C4 C3 C2 122.5(3) C2 C3 H3 118.8 C1 C6 N1 119.4(2) C5 C6 N1 119.7(2) C5 C6 C1 120.9(2) C3 C2 H2 120.6 C3 C2 C1 118.8(3) C1 C2 H2 120.6 Fe2 C16 H16 126.1 C17 C16 Fe2 69.45(14) C17 C16 H16 126.9 C15 C16 Fe2 69.13(14) C15 C16 C17 106.2(2) C15 C16 H16 126.9 O1 C1 C6 116.0(2) O1 C1 C2 124.6(3) C2 C1 C6 119.3(3) O2 C5 C4 124.5(2) O2 C5 C6 115.7(2) C6 C5 C4 119.7(3) N2 C11 C12 120.8(2) C7 C11 N2 105.0(2) C7 C11 C12 134.2(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 Cl3 2.1101(7) Cu1 C8 1.889(2) Fe2 C19 2.055(3) Fe2 C17 2.057(2) Fe2 C18 2.056(2) Fe2 C20 2.052(3) Fe2 C14 2.073(2) Fe2 C22 2.049(3) Fe2 C23 2.051(3) Fe2 C15 2.045(2) Fe2 C21 2.052(3) Fe2 C16 2.061(3) C8 N2 1.355(3) C8 N1 1.357(3) O2 C10 1.429(3) O2 C5 1.362(3) O1 C9 1.432(3) O1 C1 1.358(3) N2 C15 1.405(3) N2 C11 1.410(3) C19 C20 1.431(4) C19 C23 1.435(4) C19 C24 1.499(4) C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C25 C20 1.497(4) C7 H7 0.9500 C7 N1 1.387(3) C7 C11 1.363(4) N1 C6 1.434(3) C12 H12 0.9500 C12 C13 1.357(4) C12 C11 1.441(3) C17 H17 0.9500 C17 C18 1.422(4) C17 C16 1.435(4) C13 C14 1.446(4) C13 C29 1.500(3) C18 H18 0.9500 C18 C14 1.440(3) C20 C21 1.435(4) C14 C15 1.434(3) C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C26 C21 1.496(4) C4 H4 0.9500 C4 C3 1.384(5) C4 C5 1.394(4) C22 C23 1.435(4) C22 C21 1.435(4) C22 C27 1.498(4) C23 C28 1.499(4) C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C15 C16 1.422(4) C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 C3 H3 0.9500 C3 C2 1.387(5) C6 C1 1.400(4) C6 C5 1.393(4) C2 H2 0.9500 C2 C1 1.396(4) C16 H16 0.9500 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion Cu1 C8 N2 C15 -12.5(4) Cu1 C8 N2 C11 167.63(18) Cu1 C8 N1 C7 -167.73(19) Cu1 C8 N1 C6 11.5(4) Fe2 C19 C20 C25 119.9(3) Fe2 C19 C20 C21 -59.13(17) Fe2 C19 C23 C22 59.05(17) Fe2 C19 C23 C28 -122.7(3) Fe2 C17 C18 C14 60.20(17) Fe2 C17 C16 C15 -59.67(17) Fe2 C18 C14 C13 -120.5(3) Fe2 C18 C14 C15 58.47(16) Fe2 C20 C21 C26 122.9(3) Fe2 C20 C21 C22 -58.96(17) Fe2 C14 C15 N2 -122.8(2) Fe2 C14 C15 C16 59.55(18) Fe2 C22 C23 C19 -59.21(17) Fe2 C22 C23 C28 122.5(3) Fe2 C22 C21 C20 59.04(17) Fe2 C22 C21 C26 -122.8(3) Fe2 C15 C16 C17 59.88(17) C8 N2 C15 Fe2 93.7(3) C8 N2 C15 C14 -179.6(2) C8 N2 C15 C16 -2.6(4) C8 N2 C11 C7 1.6(3) C8 N2 C11 C12 -178.2(2) C8 N1 C6 C1 113.3(3) C8 N1 C6 C5 -67.8(3) N2 C8 N1 C7 1.5(3) N2 C8 N1 C6 -179.3(2) N2 C15 C16 Fe2 123.0(3) N2 C15 C16 C17 -177.1(2) C19 C20 C21 Fe2 59.26(17) C19 C20 C21 C26 -177.9(2) C19 C20 C21 C22 0.3(3) C25 C20 C21 Fe2 -119.8(3) C25 C20 C21 C26 3.1(4) C25 C20 C21 C22 -178.7(2) C7 N1 C6 C1 -67.6(3) C7 N1 C6 C5 111.3(3) N1 C8 N2 C15 178.0(2) N1 C8 N2 C11 -1.9(3) N1 C7 C11 N2 -0.6(3) N1 C7 C11 C12 179.2(3) N1 C6 C1 O1 -2.9(4) N1 C6 C1 C2 178.7(2) N1 C6 C5 O2 0.3(4) N1 C6 C5 C4 -179.0(2) C12 C13 C14 Fe2 88.0(3) C12 C13 C14 C18 -178.6(2) C12 C13 C14 C15 2.5(4) C17 C18 C14 Fe2 -59.94(17) C17 C18 C14 C13 179.5(3) C17 C18 C14 C15 -1.5(3) C13 C12 C11 N2 -1.8(4) C13 C12 C11 C7 178.4(3) C13 C14 C15 Fe2 120.4(2) C13 C14 C15 N2 -2.4(4) C13 C14 C15 C16 179.9(2) C18 C17 C16 Fe2 58.61(17) C18 C17 C16 C15 -1.1(3) C18 C14 C15 Fe2 -58.72(16) C18 C14 C15 N2 178.4(2) C18 C14 C15 C16 0.8(3) C20 C19 C23 Fe2 -58.96(17) C20 C19 C23 C22 0.1(3) C20 C19 C23 C28 178.4(2) C14 C15 C16 Fe2 -59.75(18) C14 C15 C16 C17 0.1(3) C4 C3 C2 C1 0.2(5) C23 C19 C20 Fe2 58.89(17) C23 C19 C20 C25 178.8(2) C23 C19 C20 C21 -0.2(3) C23 C22 C21 Fe2 -59.30(17) C23 C22 C21 C20 -0.3(3) C23 C22 C21 C26 177.9(2) C10 O2 C5 C4 -3.8(4) C10 O2 C5 C6 177.0(2) C15 N2 C11 C7 -178.3(2) C15 N2 C11 C12 1.9(3) C21 C22 C23 Fe2 59.31(17) C21 C22 C23 C19 0.1(3) C21 C22 C23 C28 -178.2(2) C24 C19 C20 Fe2 -123.5(3) C24 C19 C20 C25 -3.6(4) C24 C19 C20 C21 177.4(2) C24 C19 C23 Fe2 123.4(3) C24 C19 C23 C22 -177.5(2) C24 C19 C23 C28 0.7(4) C9 O1 C1 C6 172.2(2) C9 O1 C1 C2 -9.5(4) C27 C22 C23 Fe2 -120.7(3) C27 C22 C23 C19 -179.9(2) C27 C22 C23 C28 1.8(4) C27 C22 C21 Fe2 120.7(3) C27 C22 C21 C20 179.8(3) C27 C22 C21 C26 -2.0(4) C29 C13 C14 Fe2 -92.3(3) C29 C13 C14 C18 1.0(4) C29 C13 C14 C15 -177.8(2) C3 C4 C5 O2 -178.8(3) C3 C4 C5 C6 0.4(4) C3 C2 C1 O1 -178.2(3) C3 C2 C1 C6 0.1(4) C16 C17 C18 Fe2 -58.61(17) C16 C17 C18 C14 1.6(3) C1 C6 C5 O2 179.2(2) C1 C6 C5 C4 -0.1(4) C5 C4 C3 C2 -0.4(4) C5 C6 C1 O1 178.3(2) C5 C6 C1 C2 -0.1(4) C11 N2 C15 Fe2 -86.4(3) C11 N2 C15 C14 0.2(3) C11 N2 C15 C16 177.2(3) C11 C7 N1 C8 -0.6(3) C11 C7 N1 C6 -179.8(2) C11 C12 C13 C14 -0.4(4) C11 C12 C13 C29 180.0(2)