#------------------------------------------------------------------------------ #$Date: 2019-11-26 02:56:03 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242450 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/24/4132477.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_4132477 loop_ _publ_author_name 'Sil, Debangsu' 'Martinez, Zachary' 'Ding, Shengda' 'Bhuvanesh, Nattamai' 'Darensbourg, Donald J.' 'Hall, Michael B.' 'Darensbourg, Marcetta Y.' _publ_section_title ; Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process. ; _journal_issue 31 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 9904 _journal_page_last 9911 _journal_paper_doi 10.1021/jacs.8b04189 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety 'C27 H24 Cu Fe2 N5 O5 S2' _chemical_formula_sum 'C27 H24 Cu Fe2 N5 O5 S2' _chemical_formula_weight 737.87 _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 dual _audit_creation_date 2017-10-24 _audit_creation_method ; Olex2 1.2-beta (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.954(3) _cell_length_b 13.437(4) _cell_length_c 24.882(8) _cell_measurement_reflns_used 9969 _cell_measurement_temperature 110.0 _cell_measurement_theta_max 25.125 _cell_measurement_theta_min 2.416 _cell_volume 2993.7(17) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2016)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2016)' _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 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 110.0 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1023 _diffrn_reflns_av_unetI/netI 0.0558 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.954 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 41225 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.949 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.700 _diffrn_reflns_theta_min 1.637 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.845 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.4174 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1068 before and 0.0794 after correction. The Ratio of minimum to maximum transmission is 0.5601. The \l/2 correction factor is Not present.' _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.637 _exptl_crystal_description block _exptl_crystal_F_000 1496 _exptl_crystal_size_max 0.261 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.052 _refine_diff_density_max 0.797 _refine_diff_density_min -0.638 _refine_diff_density_rms 0.120 _refine_ls_abs_structure_details ; Flack x determined using 1813 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.505(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 379 _refine_ls_number_reflns 5415 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.126 _refine_ls_R_factor_all 0.0725 _refine_ls_R_factor_gt 0.0634 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+21.7699P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1261 _refine_ls_wR_factor_ref 0.1300 _reflns_Friedel_coverage 0.755 _reflns_Friedel_fraction_full 0.993 _reflns_Friedel_fraction_max 0.943 _reflns_number_gt 4814 _reflns_number_total 5415 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b04189_si_002.cif _cod_data_source_block ds _cod_original_cell_volume 2993.6(17) _cod_database_code 4132477 _shelx_shelxl_version_number 2017/1 _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 0.910 _shelx_estimated_absorpt_t_min 0.644 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C15(H15A,H15B), C21(H21A,H21B), C27(H27A,H27B) 2.b Aromatic/amide H refined with riding coordinates: C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25) ; _shelx_res_file ; TITL ds_a.res in P2(1)2(1)2(1) ds.res created by SHELXL-2017/1 at 14:56:18 on 24-Oct-2017 REM Old TITL DS in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.121, Rweak 0.048, Alpha 0.013, Orientation as input REM Flack x = 0.499 ( 0.010 ) from Parsons' quotients REM Formula found by SHELXT: C9 N1 O5 S2 Fe Cu2 CELL 0.71073 8.9541 13.4367 24.882 90 90 90 ZERR 4 0.003 0.004 0.008 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Cu Fe N O S UNIT 108 96 4 8 20 20 8 L.S. 10 0 0 PLAN 20 SIZE 0.052 0.18 0.261 TEMP -163.15 more -1 wpdb -1 htab conf BOND $H fmap 2 53 acta REM REM REM WGHT 0.000000 21.769901 FVAR 0.23609 CU1 3 0.340989 0.490898 0.528499 11.00000 0.01629 0.02448 = 0.03137 -0.00027 0.00195 -0.00118 FE1 4 0.579461 0.360538 0.306933 11.00000 0.02036 0.02104 = 0.03192 -0.00107 0.00251 0.00134 FE2 4 0.477059 0.525557 0.337051 11.00000 0.01378 0.02185 = 0.02982 0.00005 0.00138 0.00122 S1 7 0.578657 0.500681 0.255736 11.00000 0.02087 0.02580 = 0.02844 0.00087 0.00192 -0.00082 S2 7 0.690327 0.458373 0.369888 11.00000 0.01548 0.02843 = 0.03603 0.00230 -0.00161 0.00056 O1 6 0.306663 0.293047 0.251723 11.00000 0.03856 0.03586 = 0.05112 -0.00361 -0.00486 -0.01570 O2 6 0.515267 0.227269 0.397475 11.00000 0.03529 0.03121 = 0.04700 0.00651 0.00533 0.00685 O3 6 0.815546 0.256866 0.246456 11.00000 0.04260 0.04823 = 0.05032 0.00257 0.00926 0.02166 O4 6 0.479090 0.740087 0.355125 11.00000 0.04025 0.02063 = 0.07189 -0.00053 0.01571 -0.00080 O5 6 0.181916 0.515216 0.287452 11.00000 0.01268 0.05720 = 0.05815 0.00624 -0.00391 0.00258 N1 5 0.352811 0.474693 0.449034 11.00000 0.01977 0.01793 = 0.03760 0.00512 0.00365 0.00100 N2 5 0.464672 0.620497 0.544423 11.00000 0.01961 0.00951 = 0.04076 0.00808 -0.00350 -0.00196 N3 5 0.324607 0.516869 0.626022 11.00000 0.01644 0.01976 = 0.02926 0.00061 -0.00087 -0.00405 N4 5 0.449094 0.367622 0.562124 11.00000 0.01592 0.01458 = 0.03972 -0.00177 0.00070 0.00090 N5 5 0.113218 0.502166 0.543364 11.00000 0.02148 0.02627 = 0.02741 -0.00094 -0.00294 -0.00109 C1 1 0.769636 0.549930 0.249316 11.00000 0.01626 0.02812 = 0.04933 0.00032 0.01663 -0.00743 AFIX 23 H1A 2 0.835415 0.495461 0.236764 11.00000 -1.20000 H1B 2 0.769517 0.601956 0.221142 11.00000 -1.20000 AFIX 0 C2 1 0.836429 0.593654 0.299750 11.00000 0.00884 0.04045 = 0.05091 0.00256 0.00046 -0.00041 AFIX 23 H2A 2 0.769245 0.646285 0.313561 11.00000 -1.20000 H2B 2 0.933273 0.625091 0.290788 11.00000 -1.20000 AFIX 0 C3 1 0.860980 0.516431 0.343608 11.00000 0.01774 0.04860 = 0.04748 0.00214 -0.00217 -0.01006 AFIX 23 H3A 2 0.914425 0.548543 0.373815 11.00000 -1.20000 H3B 2 0.926607 0.463444 0.329235 11.00000 -1.20000 AFIX 0 C4 1 0.415790 0.320522 0.272293 11.00000 0.04565 0.01677 = 0.03223 -0.00297 0.00566 -0.00942 C5 1 0.540985 0.278030 0.361717 11.00000 0.01631 0.03979 = 0.04305 -0.00447 0.00253 0.00266 C6 1 0.724702 0.297583 0.272061 11.00000 0.03697 0.01913 = 0.03952 -0.00069 0.00372 0.00981 C7 1 0.481081 0.658927 0.348375 11.00000 0.01069 0.02670 = 0.04397 -0.00181 0.00299 -0.00309 C8 1 0.298361 0.521436 0.307070 11.00000 0.01960 0.04409 = 0.03586 0.00099 0.00643 0.00400 C9 1 0.396696 0.492762 0.405715 11.00000 0.01639 0.01028 = 0.04454 -0.00363 -0.00750 0.00502 C10 1 0.516098 0.679034 0.504387 11.00000 0.02478 0.02969 = 0.04310 0.00203 -0.00412 -0.00967 AFIX 43 H10 2 0.493092 0.660506 0.468483 11.00000 -1.20000 AFIX 0 C11 1 0.598338 0.762441 0.512057 11.00000 0.02745 0.03724 = 0.05452 0.01511 0.00037 -0.00914 AFIX 43 H11 2 0.635388 0.799195 0.482291 11.00000 -1.20000 AFIX 0 C12 1 0.627451 0.793194 0.564410 11.00000 0.03059 0.02590 = 0.06482 0.00603 -0.00470 -0.00272 AFIX 43 H12 2 0.682732 0.852199 0.571242 11.00000 -1.20000 AFIX 0 C13 1 0.573837 0.735648 0.606231 11.00000 0.01035 0.03499 = 0.04704 -0.00138 -0.00478 0.00021 AFIX 43 H13 2 0.592312 0.754704 0.642392 11.00000 -1.20000 AFIX 0 C14 1 0.492992 0.650010 0.595218 11.00000 0.01685 0.02930 = 0.03335 0.00213 -0.00051 0.00458 C15 1 0.449692 0.580758 0.640290 11.00000 0.01490 0.02978 = 0.03490 0.00016 -0.00258 -0.00715 AFIX 23 H15A 2 0.536618 0.538798 0.649835 11.00000 -1.20000 H15B 2 0.422721 0.620604 0.672319 11.00000 -1.20000 AFIX 0 C16 1 0.542330 0.311981 0.532064 11.00000 0.01244 0.03928 = 0.03991 -0.01050 0.00288 0.00227 AFIX 43 H16 2 0.543654 0.321273 0.494218 11.00000 -1.20000 AFIX 0 C17 1 0.636709 0.241337 0.554791 11.00000 0.01575 0.01945 = 0.05799 -0.00630 0.00090 0.00059 AFIX 43 H17 2 0.702712 0.203509 0.532967 11.00000 -1.20000 AFIX 0 C18 1 0.632445 0.227463 0.609365 11.00000 0.01456 0.02295 = 0.06535 0.00592 -0.00602 -0.00207 AFIX 43 H18 2 0.695182 0.179211 0.625768 11.00000 -1.20000 AFIX 0 C19 1 0.536735 0.283818 0.640367 11.00000 0.03119 0.02048 = 0.04129 0.00286 -0.00609 0.00124 AFIX 43 H19 2 0.532501 0.274774 0.678203 11.00000 -1.20000 AFIX 0 C20 1 0.446198 0.354381 0.615169 11.00000 0.01780 0.01422 = 0.03468 -0.00081 0.00115 -0.00138 C21 1 0.334482 0.415311 0.647044 11.00000 0.01806 0.03761 = 0.02986 -0.00028 0.00210 0.00277 AFIX 23 H21A 2 0.235043 0.383299 0.645112 11.00000 -1.20000 H21B 2 0.365331 0.417405 0.685235 11.00000 -1.20000 AFIX 0 C22 1 0.013812 0.476419 0.505320 11.00000 0.03341 0.02893 = 0.02887 -0.00428 0.00265 0.00112 AFIX 43 H22 2 0.049209 0.459069 0.470569 11.00000 -1.20000 AFIX 0 C23 1 -0.139160 0.474328 0.515129 11.00000 0.01946 0.04160 = 0.03838 -0.00611 -0.00534 0.00660 AFIX 43 H23 2 -0.206733 0.455501 0.487506 11.00000 -1.20000 AFIX 0 C24 1 -0.191615 0.499886 0.565391 11.00000 0.01433 0.04602 = 0.04050 -0.01180 0.00011 -0.00591 AFIX 43 H24 2 -0.295569 0.498871 0.573006 11.00000 -1.20000 AFIX 0 C25 1 -0.089337 0.527085 0.604551 11.00000 0.01904 0.03589 = 0.02935 -0.00224 0.00245 0.00163 AFIX 43 H25 2 -0.122264 0.546131 0.639359 11.00000 -1.20000 AFIX 0 C26 1 0.063047 0.526107 0.592118 11.00000 0.01682 0.02183 = 0.03332 -0.00166 0.00019 -0.00412 C27 1 0.177182 0.563156 0.632882 11.00000 0.01569 0.02121 = 0.03223 -0.00380 -0.00213 -0.00006 AFIX 23 H27A 2 0.187416 0.636218 0.629299 11.00000 -1.20000 H27B 2 0.140157 0.548909 0.669574 11.00000 -1.20000 AFIX 0 HKLF 4 REM ds_a.res in P2(1)2(1)2(1) REM R1 = 0.0634 for 4814 Fo > 4sig(Fo) and 0.0725 for all 5415 data REM 379 parameters refined using 0 restraints END WGHT 0.0001 21.7699 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y+1/2, -z+1/2 HTAB C2 O1_$1 EQIV $2 x+1, y, z HTAB C3 O5_$2 EQIV $3 -x+1/2, -y+1, z+1/2 HTAB C25 S1_$3 EQIV $4 x-1/2, -y+3/2, -z+1 HTAB C27 O4_$4 HTAB C27 S1_$3 REM Highest difference peak 0.797, deepest hole -0.638, 1-sigma level 0.120 Q1 1 0.3431 0.4914 0.4882 11.00000 0.05 0.80 Q2 1 0.3352 0.4929 0.5734 11.00000 0.05 0.75 Q3 1 0.4793 0.5283 0.3014 11.00000 0.05 0.75 Q4 1 0.5802 0.3573 0.2651 11.00000 0.05 0.61 Q5 1 0.5027 0.5935 0.3397 11.00000 0.05 0.61 Q6 1 0.5761 0.5055 0.2180 11.00000 0.05 0.55 Q7 1 0.4837 0.5215 0.3776 11.00000 0.05 0.55 Q8 1 0.5790 0.3598 0.3453 11.00000 0.05 0.53 Q9 1 0.5093 0.4429 0.2996 11.00000 0.05 0.52 Q10 1 0.5870 0.5025 0.2945 11.00000 0.05 0.51 Q11 1 0.5142 0.7878 0.6033 11.00000 0.05 0.49 Q12 1 0.6833 0.4580 0.4061 11.00000 0.05 0.48 Q13 1 0.3898 0.4159 0.5589 11.00000 0.05 0.46 Q14 1 0.3983 0.5589 0.5532 11.00000 0.05 0.46 Q15 1 0.3556 0.5435 0.4222 11.00000 0.05 0.44 Q16 1 0.6195 0.4355 0.2768 11.00000 0.05 0.43 Q17 1 0.5806 0.5217 0.3396 11.00000 0.05 0.42 Q18 1 0.3738 0.4230 0.4842 11.00000 0.05 0.42 Q19 1 0.3222 0.4189 0.5005 11.00000 0.05 0.42 Q20 1 0.4734 0.8031 0.3284 11.00000 0.05 0.42 ; _shelx_res_checksum 54076 _shelx_hkl_file ; -1 0 0 3.20 1.40 1 0 0 5.10 1.70 -2 0 0 2945.81 189.08 -2 0 0 2553.24 189.78 2 0 0 2822.12 189.78 -3 0 0 1.70 2.00 3 0 0 11.50 3.60 -4 0 0 109.79 9.60 4 0 0 111.19 11.20 4 0 0 105.79 8.90 4 0 0 109.99 11.40 -5 0 0 -2.10 2.40 5 0 0 3.40 3.50 5 0 0 0.60 4.30 5 0 0 0.70 4.30 6 0 0 628.04 49.20 6 0 0 664.73 48.50 6 0 0 639.54 45.60 7 0 0 23.40 8.30 7 0 0 5.80 6.70 7 0 0 8.40 5.30 8 0 0 316.77 25.60 8 0 0 287.57 29.20 8 0 0 337.67 31.10 9 0 0 36.70 12.00 9 0 0 13.50 9.80 9 0 0 6.30 8.70 10 0 0 10.20 12.80 10 0 0 6.50 9.10 10 0 0 4.50 9.60 10 -1 0 35.70 14.90 10 -1 0 64.69 17.20 10 -1 0 45.50 11.40 9 -1 0 585.64 43.90 9 -1 0 514.65 46.10 9 -1 0 566.84 49.70 8 -1 0 17.40 6.80 8 -1 0 14.50 10.20 8 -1 0 26.10 10.90 7 -1 0 679.13 53.79 7 -1 0 703.73 53.09 7 -1 0 690.23 49.90 6 -1 0 113.39 10.90 6 -1 0 129.19 13.80 6 -1 0 125.19 14.20 5 -1 0 209.58 18.00 5 -1 0 242.78 21.00 5 -1 0 253.97 18.50 5 -1 0 252.47 20.80 4 -1 0 480.65 36.80 4 -1 0 540.55 38.90 4 -1 0 535.95 39.30 4 -1 0 545.55 38.60 3 -1 0 91.29 9.10 3 -1 0 78.59 7.30 3 -1 0 95.19 9.10 2 -1 0 70.99 6.90 2 -1 0 62.79 6.70 2 -1 0 66.39 5.80 1 -1 0 474.85 30.70 1 -1 0 409.66 30.00 1 -1 0 467.55 30.70 1 -1 0 409.66 30.20 1 -1 0 429.36 30.20 0 -1 0 4.50 1.20 0 -1 0 3.10 1.00 0 1 0 1.40 0.50 -1 -1 0 416.06 28.00 -1 -1 0 417.06 27.90 -1 -1 0 363.06 28.20 -2 -1 0 64.99 6.40 -2 -1 0 62.49 6.30 -3 -1 0 89.49 8.30 -3 -1 0 77.89 8.40 3 1 0 92.49 8.90 -4 -1 0 578.24 41.10 4 1 0 555.14 41.50 -5 -1 0 269.17 20.70 5 1 0 239.68 21.30 6 1 0 115.09 13.80 6 1 0 128.59 13.60 7 1 0 631.54 48.90 7 1 0 649.34 50.69 8 1 0 12.90 9.90 8 1 0 27.40 9.80 9 1 0 528.35 43.90 9 1 0 508.45 44.70 10 1 0 74.99 18.00 10 -2 0 1.90 11.00 10 -2 0 0.10 9.60 10 -2 0 -0.50 8.70 9 -2 0 92.09 19.70 9 -2 0 101.29 18.20 9 -2 0 107.39 15.60 8 -2 0 107.59 15.80 8 -2 0 97.79 12.70 8 -2 0 89.09 17.50 7 -2 0 373.26 31.70 7 -2 0 359.56 28.60 7 -2 0 382.56 32.30 6 -2 0 608.94 46.40 6 -2 0 558.44 43.00 6 -2 0 634.44 46.20 5 -2 0 262.27 20.70 5 -2 0 290.87 23.70 5 -2 0 272.17 23.10 4 -2 0 452.65 33.80 4 -2 0 402.06 31.50 4 -2 0 472.85 33.60 3 -2 0 1457.35 95.69 3 -2 0 1409.16 95.39 3 -2 0 1234.58 93.79 2 -2 0 652.93 46.70 2 -2 0 635.84 46.70 2 -2 0 702.33 47.70 2 -2 0 729.33 47.80 2 -2 0 650.73 46.30 -2 2 0 668.23 46.70 1 -2 0 611.34 39.00 1 -2 0 523.05 38.10 1 -2 0 494.15 38.40 1 -2 0 532.45 38.20 1 -2 0 590.54 38.80 1 -2 0 533.35 37.90 -1 2 0 552.34 38.30 -1 2 0 566.64 37.90 -1 2 0 558.54 38.20 0 -2 0 5567.34 377.76 0 -2 0 5480.75 377.16 0 2 0 5587.34 376.66 -1 -2 0 530.05 33.80 -1 -2 0 439.26 34.50 -1 -2 0 469.75 33.30 -2 -2 0 552.94 43.70 -2 -2 0 659.33 43.20 -2 -2 0 615.34 42.90 -3 -2 0 1179.58 81.79 -3 -2 0 1076.89 82.29 -3 -2 0 1263.07 81.89 -4 -2 0 375.56 29.50 -4 -2 0 372.36 29.90 4 2 0 426.36 29.80 -5 -2 0 268.87 22.80 5 2 0 281.77 22.80 -6 -2 0 675.83 46.10 6 2 0 561.44 45.50 6 2 0 579.34 46.50 7 2 0 316.57 27.60 7 2 0 323.07 28.20 8 2 0 119.49 16.30 8 2 0 88.49 14.10 9 2 0 76.09 17.30 9 2 0 76.89 18.20 10 2 0 -3.80 8.20 10 -3 0 21.60 12.60 10 -3 0 3.70 11.90 10 -3 0 20.10 10.60 9 -3 0 134.69 23.50 9 -3 0 105.19 20.30 9 -3 0 127.79 18.20 8 -3 0 83.29 16.20 8 -3 0 87.19 13.80 8 -3 0 59.69 9.50 8 -3 0 88.19 17.00 7 -3 0 206.18 20.10 7 -3 0 224.78 21.50 7 -3 0 186.38 17.30 7 -3 0 181.98 15.70 6 -3 0 114.79 13.50 6 -3 0 107.39 13.40 6 -3 0 103.99 11.00 5 -3 0 46.10 7.00 5 -3 0 52.09 9.70 5 -3 0 43.80 7.10 5 -3 0 46.30 9.10 5 -3 0 37.00 5.00 4 -3 0 46.00 8.30 4 -3 0 35.20 4.70 4 -3 0 51.39 6.70 4 -3 0 42.20 5.70 4 -3 0 40.60 7.60 3 -3 0 227.38 17.30 3 -3 0 257.87 19.10 3 -3 0 220.38 17.10 3 -3 0 209.68 16.50 3 -3 0 234.88 18.50 -3 3 0 214.28 17.10 2 -3 0 156.78 12.70 2 -3 0 163.18 12.90 2 -3 0 183.48 14.00 2 -3 0 168.28 13.20 2 -3 0 160.28 13.30 2 -3 0 155.38 12.30 -2 3 0 165.98 12.30 -2 3 0 164.98 12.70 -2 3 0 171.08 12.90 1 -3 0 327.47 24.10 1 -3 0 344.57 24.10 1 -3 0 351.86 24.90 1 -3 0 338.77 25.10 1 -3 0 330.37 23.60 1 -3 0 317.87 23.90 -1 3 0 353.96 24.30 -1 3 0 336.47 24.10 0 -3 0 1.80 2.80 0 -3 0 1.10 2.40 0 3 0 5.40 2.10 -1 -3 0 271.67 23.80 -1 -3 0 353.16 23.10 -1 -3 0 310.17 22.10 -2 -3 0 147.59 11.40 -2 -3 0 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3 -3 -3.60 8.80 9 3 -3 110.69 17.50 9 3 -3 96.59 18.20 8 3 -3 21.90 11.40 7 3 -3 15.60 8.40 -7 -3 3 13.10 7.10 6 3 -3 120.59 14.00 6 3 -3 100.19 13.50 -6 -3 3 111.59 12.90 5 3 -3 459.95 36.00 5 3 -3 460.25 36.00 -5 -3 3 466.15 35.40 -4 -3 3 347.77 27.30 -4 -3 3 358.96 27.70 -3 -3 3 952.40 66.79 -3 -3 3 942.01 67.29 -2 -3 3 156.48 12.90 -2 -3 3 160.98 13.70 1 3 -3 67.79 8.30 -1 -3 3 86.69 7.60 -1 -3 3 75.09 7.80 0 3 -3 514.75 37.50 0 3 -3 518.55 35.60 0 -3 3 474.15 36.30 0 -3 3 533.75 36.40 -1 3 -3 87.09 8.10 -1 3 -3 81.39 7.20 -1 3 -3 83.19 7.00 -1 3 -3 78.09 6.50 1 -3 3 75.49 6.20 1 -3 3 79.29 7.50 1 -3 3 71.59 6.70 1 -3 3 74.79 6.90 1 -3 3 68.69 7.40 -2 3 -3 179.58 13.80 -2 3 -3 165.68 13.00 -2 3 -3 159.78 12.40 -2 3 -3 169.38 13.00 2 -3 3 158.98 13.60 2 -3 3 173.88 13.80 2 -3 3 172.78 13.20 2 -3 3 153.88 12.80 2 -3 3 168.08 12.50 -3 3 -3 983.30 72.49 3 -3 3 1044.30 72.59 3 -3 3 1037.00 74.09 3 -3 3 1115.89 73.89 3 -3 3 1043.80 72.09 3 -3 3 1054.99 72.89 4 -3 3 399.26 30.40 4 -3 3 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85.89 11.80 2 6 -10 104.29 9.30 2 6 -10 89.49 13.10 -2 -6 10 84.79 12.30 -2 -6 10 135.09 13.60 1 6 -10 345.27 25.10 1 6 -10 296.67 29.20 -1 -6 10 383.56 28.50 -1 -6 10 326.97 28.10 0 6 -10 -1.20 4.00 0 6 -10 -0.80 3.60 0 6 -10 -5.80 3.20 0 -6 10 -2.70 5.00 0 -6 10 1.00 5.60 -1 6 -10 354.56 26.00 -1 6 -10 346.87 26.50 -1 6 -10 312.27 29.50 -1 6 -10 372.76 25.60 1 -6 10 326.77 28.40 1 -6 10 351.26 27.80 -2 6 -10 101.89 13.40 -2 6 -10 111.89 10.70 -2 6 -10 120.19 10.20 -2 6 -10 116.79 11.40 2 -6 10 114.59 12.00 2 -6 10 109.69 9.50 2 -6 10 90.79 10.80 2 -6 10 93.69 12.20 2 -6 10 101.29 10.70 -3 6 -10 96.89 10.00 -3 6 -10 109.79 14.40 -3 6 -10 105.69 10.90 -3 6 -10 119.99 11.50 3 -6 10 101.79 9.80 3 -6 10 86.39 12.10 3 -6 10 115.89 11.90 3 -6 10 102.19 11.40 3 -6 10 102.39 11.30 -4 6 -10 93.29 11.20 -4 6 -10 95.59 9.90 -4 6 -10 92.89 13.90 4 -6 10 98.49 13.20 4 -6 10 131.19 12.70 4 -6 10 105.69 11.40 4 -6 10 105.89 12.00 4 -6 10 112.09 10.20 5 -6 10 93.49 12.90 5 -6 10 82.89 10.00 5 -6 10 80.29 12.90 5 -6 10 86.99 11.50 5 -6 10 83.79 12.30 6 -6 10 6.80 9.20 6 -6 10 19.80 8.00 6 -6 10 3.40 8.00 6 -6 10 5.00 6.40 6 -6 10 13.30 10.10 7 -6 10 69.39 15.20 7 -6 10 90.09 14.00 7 -6 10 58.99 14.50 7 -6 10 104.29 17.20 7 -6 10 92.99 12.00 8 -6 10 22.90 8.60 8 -6 10 26.50 11.30 8 -6 10 32.50 11.90 8 -6 10 31.70 15.10 9 -6 10 32.30 13.40 9 -6 10 28.60 12.40 9 -6 10 33.50 8.80 9 5 -10 56.79 16.60 -9 -5 10 55.09 15.90 8 5 -10 29.30 14.10 -8 -5 10 44.70 13.80 7 5 -10 22.20 9.90 -7 -5 10 30.60 11.40 6 5 -10 285.57 26.80 -6 -5 10 283.57 26.60 -6 -5 10 239.28 25.10 5 5 -10 83.49 13.10 -5 -5 10 79.79 12.60 -5 -5 10 97.59 16.20 4 5 -10 252.27 25.40 -4 -5 10 294.17 25.10 -4 -5 10 260.37 24.00 3 5 -10 80.09 14.50 3 5 -10 90.29 8.30 -3 -5 10 100.49 13.20 -3 -5 10 87.79 11.70 2 5 -10 134.89 11.70 2 5 -10 139.59 16.60 -2 -5 10 153.08 15.30 -2 -5 10 149.49 15.20 1 5 -10 297.57 22.00 1 5 -10 278.87 26.20 -1 -5 10 282.07 25.00 -1 -5 10 323.37 24.90 0 5 -10 267.07 20.80 0 5 -10 280.97 20.30 0 5 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23.90 -4 6 -14 218.58 19.20 -4 6 -14 210.38 17.30 4 -6 14 241.18 20.10 4 -6 14 223.18 19.60 4 -6 14 155.38 20.50 4 -6 14 214.58 17.30 5 -6 14 104.59 11.20 5 -6 14 65.89 14.90 5 -6 14 101.99 13.30 5 -6 14 131.19 14.80 6 -6 14 9.10 6.70 6 -6 14 5.00 9.50 6 -6 14 -4.60 8.20 7 -6 14 19.30 8.90 7 -6 14 8.20 10.20 7 -6 14 8.20 11.60 8 -6 14 44.90 17.20 8 -6 14 25.40 7.90 8 -6 14 22.40 13.20 8 5 -14 6.10 12.60 -8 -5 14 8.40 11.00 7 5 -14 59.59 15.10 -7 -5 14 81.69 17.10 6 5 -14 74.19 15.80 6 5 -14 75.49 9.40 -6 -5 14 83.49 16.80 5 5 -14 267.17 27.60 5 5 -14 230.38 20.60 -5 -5 14 307.37 27.40 -5 -5 14 243.78 25.30 4 5 -14 32.90 9.60 4 5 -14 22.40 6.30 -4 -5 14 7.10 8.80 -4 -5 14 37.50 11.10 3 5 -14 15.90 8.50 3 5 -14 18.20 5.70 -3 -5 14 1.40 7.40 -3 -5 14 16.70 8.80 2 5 -14 143.29 18.60 2 5 -14 154.48 13.40 -2 -5 14 129.29 17.10 -2 -5 14 182.38 17.70 1 5 -14 171.48 14.10 1 5 -14 165.38 14.70 1 5 -14 131.09 18.20 1 5 -14 180.38 13.30 -1 -5 14 139.49 17.00 -1 -5 14 160.28 16.80 0 5 -14 39.00 7.50 0 5 -14 25.10 9.30 0 5 -14 47.00 8.20 0 5 -14 34.50 6.10 0 -5 14 17.00 7.50 0 -5 14 34.70 8.80 -1 5 -14 131.79 17.80 -1 5 -14 170.98 14.50 -1 5 -14 168.68 13.30 -1 5 -14 159.78 14.00 1 -5 14 155.18 14.90 1 -5 14 121.69 16.00 -2 5 -14 167.58 13.80 -2 5 -14 173.78 15.10 -2 5 -14 160.88 15.30 -2 5 -14 152.08 18.80 2 -5 14 167.78 15.50 2 -5 14 174.98 13.50 2 -5 14 142.99 14.90 -3 5 -14 18.90 7.20 -3 5 -14 10.70 8.20 -3 5 -14 10.50 4.60 3 -5 14 16.20 7.50 3 -5 14 16.40 7.10 3 -5 14 11.10 5.10 3 -5 14 16.70 7.10 3 -5 14 7.90 7.60 -4 5 -14 23.50 10.80 4 -5 14 21.30 8.80 4 -5 14 24.70 8.40 4 -5 14 17.80 8.80 4 -5 14 26.10 6.50 4 -5 14 25.00 7.60 -5 5 -14 258.77 28.00 5 -5 14 316.97 25.70 5 -5 14 280.87 24.80 5 -5 14 325.87 23.70 5 -5 14 308.87 25.80 6 -5 14 94.19 14.40 6 -5 14 83.59 15.00 6 -5 14 58.09 13.70 6 -5 14 68.09 10.00 7 -5 14 75.09 16.40 7 -5 14 114.89 17.70 7 -5 14 91.49 12.00 7 -5 14 103.99 17.20 8 -5 14 3.70 11.60 8 -5 14 7.00 10.70 8 -5 14 -7.00 7.30 9 4 -14 39.90 14.10 -9 -4 14 18.70 12.60 8 4 -14 15.50 11.10 -8 -4 14 14.20 11.00 7 4 -14 6.80 9.60 7 4 -14 -1.30 5.50 -7 -4 14 12.00 10.20 6 4 -14 4.40 6.10 6 4 -14 -3.70 8.50 6 4 -14 -3.70 7.40 -6 -4 14 1.40 7.70 5 4 -14 29.90 6.20 5 4 -14 13.40 9.20 -5 -4 14 50.49 13.30 -5 -4 14 31.90 11.30 4 4 -14 212.78 24.20 4 4 -14 244.48 19.20 -4 -4 14 215.58 23.20 -4 -4 14 295.47 24.50 3 4 -14 132.89 17.70 3 4 -14 138.59 12.40 -3 -4 14 129.99 15.80 -3 -4 14 142.09 15.80 2 4 -14 62.69 13.80 2 4 -14 64.49 8.70 -2 -4 14 49.70 12.30 -2 -4 14 49.90 11.20 1 4 -14 168.68 13.70 1 4 -14 169.58 14.00 1 4 -14 157.88 18.90 1 4 -14 151.28 12.80 -1 -4 14 140.09 16.80 -1 -4 14 143.69 16.10 0 4 -14 283.97 28.30 0 4 -14 308.17 23.40 0 4 -14 316.47 23.20 0 4 -14 298.07 22.40 0 -4 14 313.47 24.70 0 -4 14 266.97 26.00 -1 4 -14 140.99 18.10 -1 4 -14 173.78 14.90 -1 4 -14 162.38 13.30 -1 4 -14 162.48 14.30 1 -4 14 150.68 14.20 1 -4 14 154.28 14.40 1 -4 14 125.89 16.30 1 -4 14 178.48 15.10 1 -4 14 169.48 12.90 -2 4 -14 69.79 10.00 -2 4 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93.99 17.30 -6 -3 14 103.89 18.00 5 3 -14 125.89 11.80 5 3 -14 133.79 17.20 -5 -3 14 119.29 16.20 4 3 -14 29.60 9.40 4 3 -14 18.50 5.70 -4 -3 14 30.30 10.20 -4 -3 14 23.70 9.60 3 3 -14 12.50 7.40 3 3 -14 9.70 4.80 -3 -3 14 1.10 6.50 -3 -3 14 8.60 8.50 2 3 -14 421.36 30.80 2 3 -14 410.96 36.10 2 3 -14 434.96 30.90 -2 -3 14 385.76 34.30 1 3 -14 391.46 28.10 1 3 -14 404.46 29.20 1 3 -14 398.96 34.60 1 3 -14 391.46 28.90 -1 -3 14 348.37 31.60 -1 -3 14 383.86 30.80 0 3 -14 57.59 12.40 0 3 -14 57.59 7.20 0 3 -14 50.89 6.80 0 3 -14 59.29 7.60 0 -3 14 58.79 8.80 0 -3 14 46.20 9.20 0 -3 14 67.69 8.90 -1 3 -14 423.76 30.90 -1 3 -14 335.27 34.70 -1 3 -14 429.46 30.10 -1 3 -14 419.36 31.30 1 -3 14 380.06 33.30 1 -3 14 405.26 31.20 1 -3 14 415.36 30.70 1 -3 14 435.86 29.70 1 -3 14 440.46 31.20 -2 3 -14 447.26 33.80 -2 3 -14 471.85 39.50 -2 3 -14 468.15 33.90 -2 3 -14 462.65 32.80 2 -3 14 480.75 32.80 2 -3 14 481.55 34.10 2 -3 14 375.56 35.30 2 -3 14 442.76 33.70 2 -3 14 450.25 33.50 -3 3 -14 10.40 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16.80 0 -4 21 114.69 15.00 -1 4 -21 44.30 7.60 -1 4 -21 44.40 9.70 -1 4 -21 29.10 12.90 1 -4 21 42.00 14.40 1 -4 21 12.80 9.30 -2 4 -21 49.90 9.60 -2 4 -21 49.70 7.80 -2 4 -21 34.70 13.60 2 -4 21 20.70 7.00 2 -4 21 36.20 7.50 2 -4 21 19.20 8.90 -3 4 -21 18.80 7.80 -3 4 -21 9.20 9.50 3 -4 21 15.60 9.80 3 -4 21 11.00 8.50 3 -4 21 22.60 7.40 -4 4 -21 4.90 10.10 4 -4 21 4.10 8.50 4 -4 21 7.90 6.80 4 -4 21 18.80 9.80 -5 4 -21 10.20 11.80 5 -4 21 10.20 9.10 5 -4 21 41.10 12.40 5 -4 21 1.40 7.00 6 -4 21 31.90 13.40 6 -4 21 21.80 8.30 6 -4 21 15.50 11.90 7 -4 21 9.00 11.70 7 -4 21 31.50 17.50 7 -4 21 9.00 9.30 7 3 -21 22.50 9.80 7 3 -21 31.80 14.90 -7 -3 21 19.80 14.30 6 3 -21 4.10 11.00 6 3 -21 -6.10 6.80 -6 -3 21 -9.30 9.70 5 3 -21 28.40 8.70 5 3 -21 29.60 14.00 5 3 -21 24.20 7.80 5 3 -21 24.80 11.70 -5 -3 21 53.89 16.40 4 3 -21 11.20 6.50 4 3 -21 18.70 7.70 4 3 -21 7.40 10.30 -4 -3 21 33.80 12.00 3 3 -21 7.10 4.90 3 3 -21 18.20 7.30 3 3 -21 8.60 9.80 -3 -3 21 -16.70 7.20 -3 -3 21 13.80 11.90 2 3 -21 76.09 12.00 2 3 -21 67.59 9.30 2 3 -21 41.90 14.20 2 3 -21 61.99 11.70 -2 -3 21 52.79 15.10 -2 -3 21 67.89 14.20 1 3 -21 315.47 25.60 1 3 -21 334.27 25.30 1 3 -21 278.77 31.30 1 3 -21 285.37 23.10 -1 -3 21 226.38 27.50 -1 -3 21 324.27 27.20 0 3 -21 -4.40 5.70 0 3 -21 3.20 5.20 0 3 -21 -2.90 7.50 0 3 -21 8.70 8.30 0 -3 21 18.60 8.60 0 -3 21 19.10 10.50 -1 3 -21 299.67 23.90 -1 3 -21 293.47 22.40 -1 3 -21 251.67 29.80 1 -3 21 228.38 26.60 1 -3 21 319.77 24.80 -2 3 -21 55.79 7.90 -2 3 -21 68.39 10.20 -2 3 -21 40.60 13.30 2 -3 21 38.90 7.70 2 -3 21 23.50 8.70 2 -3 21 40.20 11.20 -3 3 -21 18.10 7.60 -3 3 -21 15.10 10.50 3 -3 21 13.70 9.60 3 -3 21 17.80 6.80 3 -3 21 7.30 9.60 -4 3 -21 23.10 12.80 4 -3 21 16.70 10.80 4 -3 21 16.30 10.00 4 -3 21 12.00 6.70 -5 3 -21 45.00 16.20 5 -3 21 29.60 8.30 5 -3 21 17.10 11.10 5 -3 21 4.00 10.40 6 -3 21 11.30 7.90 6 -3 21 0.30 8.50 6 -3 21 18.50 14.30 7 -3 21 28.10 8.80 7 -3 21 13.70 17.80 7 -3 21 22.50 12.80 7 2 -21 7.00 12.40 7 2 -21 13.70 9.40 -7 -2 21 20.70 13.50 6 2 -21 25.10 14.00 6 2 -21 19.60 7.90 6 2 -21 19.30 8.40 -6 -2 21 23.90 12.30 5 2 -21 25.90 8.00 5 2 -21 25.10 8.40 5 2 -21 48.00 15.30 5 2 -21 58.69 14.40 -5 -2 21 44.30 15.30 4 2 -21 14.40 10.20 4 2 -21 12.70 11.70 4 2 -21 9.50 6.00 4 2 -21 4.10 7.10 -4 -2 21 1.10 10.40 3 2 -21 78.99 9.60 3 2 -21 80.39 11.80 3 2 -21 46.70 14.30 3 2 -21 75.59 15.20 3 2 -21 88.49 16.30 -3 -2 21 53.69 14.70 2 2 -21 82.69 11.90 2 2 -21 78.79 12.20 2 2 -21 70.09 9.00 2 2 -21 67.59 16.80 -2 -2 21 69.69 15.80 1 2 -21 131.39 19.60 1 2 -21 137.99 14.50 1 2 -21 141.19 14.30 1 2 -21 134.39 12.90 -1 -2 21 119.89 17.60 -1 -2 21 123.99 16.50 0 2 -21 71.19 10.90 0 2 -21 68.99 12.70 0 2 -21 32.50 12.70 0 2 -21 49.00 8.00 0 -2 21 40.30 12.20 0 -2 21 41.30 11.90 -1 2 -21 120.59 13.70 -1 2 -21 137.69 12.70 -1 2 -21 104.79 21.30 1 -2 21 157.58 13.20 1 -2 21 146.29 15.60 -2 2 -21 77.29 10.60 -2 2 -21 60.99 17.30 -2 2 -21 73.89 9.00 2 -2 21 72.19 9.70 -3 2 -21 61.59 17.40 3 -2 21 59.89 9.50 3 -2 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6.80 -5 4 -22 70.99 19.30 5 -4 22 38.30 12.50 5 -4 22 43.30 9.30 5 -4 22 11.40 10.50 6 -4 22 7.40 12.50 6 -4 22 -9.50 10.40 6 3 -22 8.50 8.30 6 3 -22 23.60 13.90 -6 -3 22 4.90 11.30 5 3 -22 30.80 13.20 5 3 -22 31.80 15.10 5 3 -22 15.60 7.20 5 3 -22 22.10 8.80 -5 -3 22 42.40 13.50 4 3 -22 30.80 8.10 4 3 -22 25.30 12.80 4 3 -22 39.70 16.20 4 3 -22 38.00 9.20 -4 -3 22 42.70 15.00 3 3 -22 11.30 10.20 3 3 -22 13.60 5.30 3 3 -22 17.70 8.60 -3 -3 22 -4.40 10.90 2 3 -22 52.79 10.60 2 3 -22 50.49 11.80 2 3 -22 54.29 15.70 2 3 -22 62.59 9.40 -2 -3 22 75.89 14.70 -2 -3 22 55.49 15.90 1 3 -22 2.60 7.50 1 3 -22 18.50 6.70 1 3 -22 22.00 9.40 1 3 -22 19.40 9.20 -1 -3 22 1.10 9.20 -1 -3 22 6.00 10.40 0 3 -22 26.40 7.50 0 3 -22 3.50 9.10 0 3 -22 1.70 11.50 0 3 -22 5.20 5.10 0 -3 22 15.20 10.30 -1 3 -22 15.90 5.70 -1 3 -22 7.80 8.40 -1 3 -22 25.10 8.10 1 -3 22 12.80 9.40 -2 3 -22 33.60 12.90 -2 3 -22 70.29 7.90 -2 3 -22 45.00 10.60 2 -3 22 9.00 9.70 2 -3 22 36.60 7.80 2 -3 22 19.20 7.80 -3 3 -22 17.10 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18.90 7 0 -22 3.70 11.70 7 0 -22 10.40 8.00 7 0 -22 0.50 9.50 -7 0 22 30.10 14.60 6 0 -22 15.50 10.40 6 0 -22 33.00 8.20 6 0 -22 18.10 13.30 -6 0 22 29.80 12.90 5 0 -22 267.77 30.50 5 0 -22 241.38 21.40 5 0 -22 227.88 26.00 5 0 -22 202.78 18.70 -5 0 22 216.38 25.70 4 0 -22 -0.10 9.30 4 0 -22 18.90 12.60 4 0 -22 2.50 4.30 4 0 -22 -1.50 9.90 4 0 -22 9.50 8.60 -4 0 22 12.40 11.30 3 0 -22 97.79 20.40 3 0 -22 114.79 14.90 3 0 -22 129.09 14.80 3 0 -22 148.09 12.90 3 0 -22 121.19 18.40 -3 0 22 117.39 17.50 2 0 -22 0.70 8.50 2 0 -22 12.20 7.90 2 0 -22 5.80 7.70 2 0 -22 0.70 7.20 2 0 -22 0.50 5.10 -2 0 22 1.50 7.30 1 0 -22 73.59 17.00 1 0 -22 85.89 10.60 1 0 -22 70.09 9.40 -1 0 22 64.99 15.40 0 0 -22 129.39 23.30 0 0 -22 116.89 13.30 0 0 -22 116.99 12.10 0 0 22 148.69 13.60 0 0 22 110.49 16.70 0 0 22 135.49 17.00 -1 0 -22 56.19 11.10 -1 0 -22 70.99 8.20 -1 0 -22 47.50 14.60 1 0 22 64.29 11.70 1 0 22 31.10 10.80 1 0 22 56.29 9.30 -2 0 -22 1.70 7.90 2 0 22 4.80 6.10 2 0 22 3.40 6.10 2 0 22 2.60 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43.60 17.80 -3 -8 23 40.10 13.00 -3 -8 23 61.89 20.50 2 8 -23 50.59 17.20 2 8 -23 75.69 13.00 2 8 -23 51.09 13.70 -2 -8 23 54.69 18.30 1 8 -23 7.50 12.60 1 8 -23 2.10 10.40 1 8 -23 6.30 8.40 -1 -8 23 7.80 14.70 -1 -8 23 -6.10 11.50 0 8 -23 127.39 27.70 0 8 -23 212.28 18.90 0 8 -23 198.38 25.00 0 -8 23 176.78 23.80 0 -8 23 144.89 24.20 -1 8 -23 4.30 11.60 -1 8 -23 15.60 17.00 -1 8 -23 4.10 8.10 1 -8 23 1.70 11.00 1 -8 23 20.80 14.10 -2 8 -23 52.19 15.00 -2 8 -23 46.90 17.90 -2 8 -23 46.80 12.00 2 -8 23 37.30 14.10 -3 8 -23 73.29 16.90 -3 8 -23 44.50 10.50 -3 8 -23 51.69 19.60 3 -8 23 18.10 12.50 -4 8 -23 39.50 17.90 -4 8 -23 23.60 11.90 4 -8 23 24.30 14.10 4 7 -23 15.50 10.00 4 7 -23 10.10 11.70 4 7 -23 20.80 12.00 -4 -7 23 39.20 15.50 -4 -7 23 27.70 15.10 3 7 -23 22.20 11.60 3 7 -23 39.30 14.70 3 7 -23 29.60 11.40 -3 -7 23 24.40 12.80 -3 -7 23 14.60 15.50 2 7 -23 49.60 17.00 2 7 -23 50.59 9.60 2 7 -23 21.30 12.30 -2 -7 23 39.50 17.60 -2 -7 23 25.60 13.30 1 7 -23 106.19 18.70 1 7 -23 72.99 21.90 -1 -7 23 149.59 25.20 -1 -7 23 86.79 18.10 0 7 -23 2.90 13.30 0 7 -23 2.40 12.30 0 7 -23 10.90 11.60 0 7 -23 17.00 8.20 0 -7 23 0.40 12.60 0 -7 23 11.50 12.10 -1 7 -23 98.79 22.30 1 -7 23 105.49 19.30 1 -7 23 80.19 17.90 -2 7 -23 80.19 15.00 -2 7 -23 45.80 10.70 -2 7 -23 36.80 16.10 2 -7 23 22.70 13.20 -3 7 -23 29.90 9.10 -3 7 -23 26.50 14.60 -3 7 -23 25.60 11.60 3 -7 23 13.10 10.90 -4 7 -23 32.70 15.50 -4 7 -23 41.50 11.70 4 -7 23 0.10 12.30 4 -7 23 25.50 12.20 5 -7 23 14.80 9.70 5 -7 23 14.00 14.60 5 6 -23 -6.70 12.80 5 6 -23 5.70 8.40 -5 -6 23 1.80 13.20 -5 -6 23 -13.50 13.10 4 6 -23 55.29 11.00 4 6 -23 12.70 12.10 4 6 -23 33.90 10.90 -4 -6 23 8.60 11.10 -4 -6 23 49.80 18.40 3 6 -23 154.28 17.60 3 6 -23 110.59 22.70 3 6 -23 144.09 16.10 -3 -6 23 123.19 25.10 2 6 -23 4.50 6.20 2 6 -23 18.30 10.10 2 6 -23 3.30 11.10 -2 -6 23 -5.40 11.40 -2 -6 23 -0.60 11.50 1 6 -23 57.59 10.00 1 6 -23 50.49 17.60 1 6 -23 37.00 12.40 1 6 -23 66.89 17.80 -1 -6 23 78.09 18.30 0 6 -23 35.60 15.40 0 6 -23 34.60 10.20 0 6 -23 53.79 17.20 0 6 -23 33.20 12.70 0 -6 23 23.90 13.60 0 -6 23 35.20 14.30 -1 6 -23 51.39 10.10 -1 6 -23 45.10 16.70 -1 6 -23 84.99 12.50 1 -6 23 26.90 12.80 -2 6 -23 5.20 11.00 -2 6 -23 1.30 5.90 -2 6 -23 14.80 9.10 2 -6 23 0.70 10.10 -3 6 -23 128.09 26.10 -3 6 -23 129.79 16.50 -3 6 -23 134.19 14.20 -4 6 -23 32.80 14.80 4 -6 23 52.19 17.20 4 -6 23 49.70 14.70 4 -6 23 53.89 11.60 -5 6 -23 19.10 14.30 5 -6 23 11.10 8.30 5 -6 23 8.60 14.70 5 -6 23 14.90 11.60 5 5 -23 2.60 12.90 5 5 -23 -3.30 7.20 -5 -5 23 7.60 12.80 4 5 -23 -1.00 7.20 4 5 -23 13.60 8.80 4 5 -23 5.60 10.60 -4 -5 23 -12.50 11.90 -4 -5 23 7.90 13.60 3 5 -23 15.60 7.50 3 5 -23 16.50 9.80 3 5 -23 19.40 10.50 -3 -5 23 -0.10 12.50 -3 -5 23 8.70 15.40 2 5 -23 110.89 22.30 2 5 -23 89.29 14.40 2 5 -23 89.49 11.20 -2 -5 23 95.09 21.80 -2 -5 23 79.79 17.10 1 5 -23 4.40 6.00 1 5 -23 5.20 10.90 1 5 -23 11.40 11.30 1 5 -23 10.90 9.40 -1 -5 23 13.80 12.80 -1 -5 23 1.30 9.80 0 5 -23 86.69 21.20 0 5 -23 105.79 11.90 0 -5 23 56.09 15.20 0 -5 23 88.49 20.30 -1 5 -23 5.80 6.20 -1 5 -23 3.50 8.60 -1 5 -23 18.10 12.00 1 -5 23 4.70 11.20 -2 5 -23 114.99 14.50 -2 5 -23 108.89 23.70 -2 5 -23 108.69 12.30 -3 5 -23 6.50 8.90 -3 5 -23 24.10 9.40 -3 5 -23 13.30 6.90 3 -5 23 16.20 8.00 3 -5 23 12.70 9.10 3 -5 23 12.20 10.70 -4 5 -23 8.00 10.80 4 -5 23 23.20 11.30 4 -5 23 3.60 7.40 4 -5 23 1.00 9.70 -5 5 -23 -1.90 10.80 5 -5 23 7.60 10.40 5 -5 23 1.90 7.40 5 -5 23 -3.30 9.50 6 -5 23 20.50 9.50 6 -5 23 2.70 10.90 6 4 -23 16.10 20.30 6 4 -23 8.10 8.70 6 4 -23 13.80 14.00 -6 -4 23 8.30 16.40 5 4 -23 17.80 8.50 5 4 -23 10.30 11.50 5 4 -23 2.90 7.40 5 4 -23 18.80 12.60 -5 -4 23 1.60 14.60 4 4 -23 4.60 7.70 4 4 -23 3.60 11.30 4 4 -23 11.00 8.00 -4 -4 23 11.20 11.90 3 4 -23 108.29 11.90 3 4 -23 101.89 21.90 3 4 -23 128.89 14.60 -3 -4 23 101.39 19.00 -3 -4 23 99.19 21.10 2 4 -23 80.59 15.80 2 4 -23 56.49 9.70 2 4 -23 80.19 19.10 2 4 -23 62.29 12.40 -2 -4 23 54.89 17.30 -2 -4 23 62.29 16.20 1 4 -23 57.79 14.20 1 4 -23 48.30 16.60 1 4 -23 48.70 11.80 1 4 -23 53.79 9.40 -1 -4 23 44.10 12.60 -1 -4 23 55.89 12.70 0 4 -23 19.10 12.30 0 4 -23 40.10 8.30 0 4 -23 37.70 9.50 0 -4 23 30.90 12.00 0 -4 23 20.70 15.10 -1 4 -23 53.19 8.60 -1 4 -23 40.50 14.80 -1 4 -23 51.19 10.40 1 -4 23 31.10 11.90 -2 4 -23 88.29 11.00 -2 4 -23 39.70 13.70 -2 4 -23 51.99 8.30 2 -4 23 20.00 11.10 2 -4 23 57.69 11.90 2 -4 23 58.99 9.60 -3 4 -23 134.79 14.90 -3 4 -23 113.59 24.00 3 -4 23 126.29 17.30 3 -4 23 152.38 14.00 -4 4 -23 7.40 10.60 4 -4 23 5.20 10.30 4 -4 23 -13.10 8.60 4 -4 23 1.10 6.80 -5 4 -23 12.90 12.00 5 -4 23 10.80 8.40 5 -4 23 18.80 11.50 5 -4 23 -4.50 10.10 6 -4 23 3.80 12.20 6 -4 23 16.70 11.30 6 -4 23 -3.00 7.70 6 3 -23 19.90 10.40 6 3 -23 -0.70 8.00 6 3 -23 19.10 12.40 -6 -3 23 14.40 14.00 5 3 -23 -4.20 10.80 5 3 -23 -3.90 7.90 5 3 -23 11.90 8.10 5 3 -23 7.40 11.10 -5 -3 23 37.00 15.00 4 3 -23 24.80 7.70 4 3 -23 35.00 9.80 4 3 -23 24.00 15.20 4 3 -23 39.80 14.00 -4 -3 23 41.20 14.30 3 3 -23 8.80 8.60 3 3 -23 -1.20 8.50 3 3 -23 13.10 6.00 -3 -3 23 -20.10 8.90 2 3 -23 110.29 12.30 2 3 -23 114.09 14.90 2 3 -23 117.09 22.60 2 3 -23 122.69 14.10 -2 -3 23 127.39 22.60 -2 -3 23 121.59 17.50 1 3 -23 6.60 9.10 1 3 -23 -2.60 8.60 1 3 -23 -10.20 5.70 1 3 -23 5.10 6.70 -1 -3 23 -3.50 11.80 -1 -3 23 -3.20 10.40 0 3 -23 17.50 11.10 0 3 -23 31.00 9.70 0 3 -23 32.60 6.90 0 -3 23 -6.30 11.80 -1 3 -23 2.40 7.00 -1 3 -23 -5.30 5.20 -1 3 -23 11.10 7.40 1 -3 23 -17.80 10.30 -2 3 -23 143.59 13.40 -2 3 -23 144.89 15.60 -2 3 -23 102.19 23.10 2 -3 23 150.28 14.40 2 -3 23 143.59 17.10 -3 3 -23 -6.40 8.10 3 -3 23 12.80 10.10 3 -3 23 8.90 9.80 3 -3 23 8.10 6.90 -4 3 -23 47.20 16.70 4 -3 23 21.20 11.60 4 -3 23 22.40 8.20 4 -3 23 34.50 10.60 -5 3 -23 9.60 12.20 5 -3 23 0.60 7.40 5 -3 23 -9.10 8.70 5 -3 23 -6.00 9.90 6 -3 23 2.50 7.60 6 -3 23 5.10 9.10 6 -3 23 8.00 14.90 6 2 -23 8.30 8.90 6 2 -23 0.20 6.90 6 2 -23 -10.20 10.30 -6 -2 23 -17.40 10.40 5 2 -23 9.80 11.80 5 2 -23 -0.60 10.40 5 2 -23 10.00 7.20 5 2 -23 13.80 8.10 -5 -2 23 7.20 12.70 4 2 -23 90.79 22.00 4 2 -23 125.99 14.90 4 2 -23 121.19 21.30 4 2 -23 107.19 11.70 -4 -2 23 108.29 20.90 3 2 -23 294.87 29.20 3 2 -23 284.97 31.50 3 2 -23 303.67 26.90 3 2 -23 291.27 23.80 3 2 -23 361.86 26.10 -3 -2 23 256.37 29.70 2 2 -23 95.09 20.30 2 2 -23 151.48 13.20 2 2 -23 136.29 16.10 2 2 -23 166.48 16.30 -2 -2 23 119.99 18.50 1 2 -23 15.70 6.10 1 2 -23 15.80 8.10 1 2 -23 13.50 8.80 1 2 -23 -8.00 7.80 -1 -2 23 5.70 11.30 -1 -2 23 8.10 12.10 0 2 -23 76.79 19.80 0 2 -23 122.49 12.30 0 2 -23 102.89 11.10 0 -2 23 59.29 16.20 -1 2 -23 20.70 12.30 -1 2 -23 20.30 8.30 -1 2 -23 16.00 6.10 1 -2 23 1.20 7.30 1 -2 23 11.00 10.30 1 -2 23 16.30 9.50 -2 2 -23 154.88 15.00 -2 2 -23 134.39 13.40 -2 2 -23 126.99 25.60 2 -2 23 141.99 14.30 2 -2 23 138.59 16.80 -3 2 -23 278.57 32.60 3 -2 23 328.87 27.20 3 -2 23 280.67 23.90 -4 2 -23 98.29 21.10 4 -2 23 71.99 11.10 4 -2 23 55.69 13.10 4 -2 23 75.09 15.80 -5 2 -23 9.00 10.80 5 -2 23 4.70 7.20 5 -2 23 7.10 9.60 5 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-27 21.60 7.80 -4 1 27 -2.70 16.00 3 -1 -27 1.80 11.30 3 -1 -27 8.60 9.10 3 -1 -27 4.40 6.20 -3 1 27 8.50 16.00 2 -1 -27 64.49 18.00 2 -1 -27 47.70 9.10 -2 1 27 38.70 17.30 1 -1 -27 65.29 12.00 1 -1 -27 50.09 9.50 1 -1 -27 33.50 16.00 -1 1 27 6.90 14.50 0 -1 -27 12.50 8.90 0 -1 -27 1.60 9.30 0 -1 -27 9.80 7.20 0 1 27 -1.50 10.80 0 1 27 -11.80 11.90 -1 -1 -27 20.90 14.50 1 1 27 51.49 16.70 1 1 27 16.90 16.00 1 1 27 55.89 13.50 -2 -1 -27 44.00 16.30 2 1 27 30.70 13.50 2 1 27 40.40 9.90 2 1 27 12.80 11.20 -3 -1 -27 17.60 14.20 3 1 27 27.90 11.80 3 1 27 7.30 8.80 3 1 27 -8.00 10.00 -4 -1 -27 19.20 15.40 4 1 27 2.50 7.80 4 1 27 14.80 12.90 4 1 27 -10.80 10.70 4 -2 -27 22.10 15.60 4 -2 -27 -4.70 9.90 4 -2 -27 6.80 7.60 -4 2 27 -4.20 14.60 3 -2 -27 5.80 7.40 3 -2 -27 2.40 11.70 3 -2 -27 7.30 7.30 -3 2 27 3.00 14.60 2 -2 -27 13.70 9.90 2 -2 -27 10.70 7.60 -2 2 27 2.70 14.50 1 -2 -27 42.90 11.70 1 -2 -27 32.20 8.30 1 -2 -27 38.80 14.30 -1 2 27 5.80 16.60 0 -2 -27 19.50 12.80 0 -2 -27 25.50 9.90 0 2 27 0.30 11.20 0 2 27 27.90 9.90 0 2 27 1.00 16.30 -1 -2 -27 9.90 14.00 1 2 27 22.10 10.90 1 2 27 11.30 17.20 1 2 27 -5.80 12.70 -2 -2 -27 1.80 12.00 2 2 27 -15.80 13.50 2 2 27 -8.30 7.50 2 2 27 13.40 9.00 -3 -2 -27 9.90 12.10 3 2 27 -2.50 7.80 3 2 27 35.30 17.50 -4 -2 -27 5.70 12.30 4 2 27 1.20 7.60 4 2 27 -2.90 12.00 3 -3 -27 10.10 7.90 3 -3 -27 9.40 13.80 3 -3 -27 5.60 8.90 2 -3 -27 249.78 20.80 2 -3 -27 192.18 30.50 1 -3 -27 144.89 17.90 1 -3 -27 143.69 14.80 1 -3 -27 102.89 24.10 0 -3 -27 -5.70 10.60 0 -3 -27 10.90 10.20 0 3 27 -5.20 8.70 0 3 27 12.20 13.70 -1 -3 -27 142.29 30.60 1 3 27 115.49 16.80 -2 -3 -27 234.28 39.60 2 3 27 158.78 17.40 -3 -3 -27 35.70 17.40 3 3 27 4.10 8.80 3 3 27 -14.00 13.50 -4 -3 -27 11.20 14.30 4 3 27 11.40 9.40 4 3 27 8.10 11.20 3 -4 -27 28.70 9.70 3 -4 -27 29.20 16.90 3 -4 -27 25.00 13.10 2 -4 -27 33.00 16.70 2 -4 -27 36.00 12.80 2 -4 -27 26.60 9.20 1 -4 -27 23.90 14.00 1 -4 -27 22.10 10.60 -1 4 27 16.90 13.20 0 -4 -27 31.00 17.50 0 4 27 29.90 10.50 0 4 27 16.30 11.40 -1 -4 -27 26.10 15.00 1 4 27 7.70 11.60 1 4 27 15.80 9.50 -2 -4 -27 35.00 17.40 2 4 27 12.70 9.40 2 4 27 -5.90 12.80 -3 -4 -27 20.20 16.80 3 4 27 -3.50 15.60 3 4 27 9.40 8.90 4 4 27 -10.30 9.90 2 -5 -27 115.99 17.30 2 -5 -27 113.09 27.40 1 -5 -27 47.30 17.80 -1 5 27 27.30 9.80 -1 5 27 13.70 14.10 0 -5 -27 4.60 10.40 0 5 27 -4.00 9.10 0 5 27 11.90 12.80 -1 -5 -27 50.59 19.20 1 5 27 70.99 13.70 1 5 27 27.60 16.50 -2 -5 -27 116.39 29.90 2 5 27 8.90 16.90 2 5 27 59.39 12.00 3 5 27 55.19 17.20 3 5 27 0.10 10.00 1 -6 -27 66.19 19.90 -1 6 27 11.00 15.60 -1 6 27 44.20 11.50 0 -6 -27 27.00 15.90 0 6 27 8.00 9.60 0 6 27 31.30 15.00 -1 -6 -27 70.79 21.60 1 6 27 87.09 15.60 2 6 27 21.90 11.10 2 6 27 1.50 17.20 3 6 27 30.60 20.00 -1 7 27 8.60 12.70 0 7 27 10.10 10.70 1 7 27 18.80 18.80 1 5 -28 1.70 7.90 1 5 -28 3.10 9.30 -1 -5 28 -8.50 10.70 0 5 -28 -0.70 8.80 0 5 -28 -0.70 7.40 0 5 -28 8.20 10.60 0 -5 28 12.60 12.70 -1 5 -28 -2.80 8.20 -1 5 -28 0.80 7.80 -1 5 -28 -6.80 11.70 2 4 -28 18.50 8.10 2 4 -28 11.90 12.00 2 4 -28 24.50 12.90 -2 -4 28 33.00 15.10 1 4 -28 76.19 17.30 1 4 -28 52.49 10.40 1 4 -28 28.50 14.30 -1 -4 28 45.30 17.50 0 4 -28 6.50 9.40 0 4 -28 8.00 6.80 0 4 -28 14.80 12.20 0 -4 28 2.40 12.30 -1 4 -28 62.89 15.70 -1 4 -28 34.00 16.40 -1 4 -28 36.80 8.50 -2 4 -28 15.50 13.50 -2 4 -28 22.10 11.40 -2 4 -28 3.50 11.60 2 -4 28 0.20 11.00 2 3 -28 52.29 10.80 2 3 -28 55.79 15.70 2 3 -28 62.79 18.90 -2 -3 28 78.79 17.70 1 3 -28 10.80 7.10 1 3 -28 19.50 11.90 1 3 -28 13.50 9.50 -1 -3 28 23.10 12.50 0 3 -28 15.50 9.10 0 3 -28 4.60 6.80 0 3 -28 27.40 13.90 0 -3 28 2.40 10.20 -1 3 -28 16.60 12.90 -1 3 -28 24.40 11.30 -1 3 -28 13.60 7.10 1 -3 28 9.50 13.60 -2 3 -28 55.59 18.80 -2 3 -28 30.90 11.20 2 -3 28 20.10 15.10 2 -3 28 30.00 13.50 -3 3 -28 36.60 16.60 3 -3 28 37.40 12.00 3 2 -28 9.50 11.90 3 2 -28 1.90 7.40 3 2 -28 -1.10 11.50 -3 -2 28 6.60 12.50 2 2 -28 16.00 8.40 2 2 -28 26.60 12.80 2 2 -28 15.70 7.60 -2 -2 28 14.00 12.30 1 2 -28 72.89 19.10 1 2 -28 95.29 12.30 1 2 -28 94.79 13.40 -1 -2 28 60.59 17.20 0 2 -28 28.90 10.30 0 2 -28 24.90 7.60 0 2 -28 23.40 14.40 0 -2 28 16.60 11.00 -1 2 -28 63.59 13.60 -1 2 -28 84.29 22.60 -1 2 -28 92.99 11.40 1 -2 28 59.09 15.80 -2 2 -28 19.10 12.50 -2 2 -28 12.90 8.60 2 -2 28 0.00 12.50 2 -2 28 18.50 10.10 -3 2 -28 2.90 10.40 3 -2 28 13.30 11.00 3 -2 28 -3.20 11.20 3 -2 28 -7.40 8.10 3 1 -28 6.60 8.00 3 1 -28 0.60 10.90 3 1 -28 7.10 12.50 -3 -1 28 -6.80 12.90 2 1 -28 23.00 13.30 2 1 -28 21.40 9.70 2 1 -28 19.30 7.40 -2 -1 28 1.00 13.40 1 1 -28 14.20 8.30 1 1 -28 4.90 6.50 1 1 -28 -12.60 8.50 -1 -1 28 26.20 17.90 0 1 -28 -1.70 6.40 0 1 -28 9.70 7.80 0 1 -28 10.40 9.70 0 -1 28 -8.20 13.70 -1 1 -28 -3.00 8.10 -1 1 -28 11.80 10.30 -1 1 -28 2.20 9.70 1 -1 28 -13.40 12.90 -2 1 -28 30.10 14.50 2 -1 28 -10.30 13.50 2 -1 28 -6.80 11.30 2 -1 28 22.30 10.10 -3 1 -28 -4.20 10.20 3 -1 28 -13.10 12.10 3 -1 28 11.70 12.50 3 -1 28 2.70 8.50 3 0 -28 8.80 11.80 3 0 -28 -4.50 8.90 3 0 -28 8.20 7.10 -3 0 28 18.00 17.40 2 0 -28 5.30 7.90 2 0 -28 3.80 6.60 2 0 -28 14.10 10.80 -2 0 28 4.30 16.00 1 0 -28 18.00 7.20 1 0 -28 26.60 10.70 1 0 -28 46.50 16.70 -1 0 28 38.90 18.50 0 0 -28 38.40 12.40 0 0 -28 29.70 8.10 0 0 -28 21.30 12.20 0 0 28 41.10 17.60 -1 0 -28 20.00 8.70 -1 0 -28 39.30 15.90 1 0 28 -1.30 15.10 1 0 28 52.39 16.40 1 0 28 24.10 15.00 -2 0 -28 7.10 11.30 2 0 28 -1.10 8.30 2 0 28 -3.50 11.10 2 0 28 -11.90 12.70 -3 0 -28 7.20 11.10 3 0 28 -3.50 11.40 3 0 28 -11.90 7.60 3 0 28 10.80 13.10 3 -1 -28 15.30 10.30 3 -1 -28 -1.40 6.80 3 -1 -28 -0.50 11.60 -3 1 28 2.10 15.20 2 -1 -28 50.69 11.90 2 -1 -28 25.80 8.10 2 -1 -28 25.70 11.20 -2 1 28 15.50 14.10 1 -1 -28 3.90 7.90 1 -1 -28 0.90 7.10 1 -1 -28 -17.00 8.40 -1 1 28 -16.10 15.00 0 -1 -28 3.30 8.70 0 -1 -28 -3.40 8.40 0 -1 -28 -2.90 10.00 0 1 28 8.20 13.70 -1 -1 -28 18.50 12.60 1 1 28 -12.20 10.40 1 1 28 3.30 17.10 1 1 28 -10.80 12.40 -2 -1 -28 22.50 13.30 2 1 28 -3.50 12.10 2 1 28 34.40 13.30 2 1 28 26.80 9.80 -3 -1 -28 6.30 12.60 3 1 28 10.40 11.70 3 1 28 -7.00 8.20 3 1 28 9.90 12.00 3 -2 -28 -5.40 6.90 3 -2 -28 -14.10 9.50 3 -2 -28 -0.20 7.90 -3 2 28 -9.60 16.20 2 -2 -28 8.10 7.60 2 -2 -28 -10.00 8.20 2 -2 -28 11.60 9.80 -2 2 28 11.60 18.50 1 -2 -28 52.79 17.00 -1 2 28 9.20 20.20 0 -2 -28 21.30 14.00 0 2 28 10.80 11.50 0 2 28 -4.50 19.50 -1 -2 -28 57.69 21.30 1 2 28 37.60 15.30 1 2 28 80.29 14.60 1 2 28 53.39 18.20 -2 -2 -28 2.20 11.80 2 2 28 15.40 9.20 2 2 28 28.00 12.40 -3 -2 -28 3.00 13.60 3 2 28 -7.60 8.10 3 2 28 -21.10 9.80 2 -3 -28 102.69 13.40 2 -3 -28 102.09 14.90 2 -3 -28 39.40 20.00 1 -3 -28 21.70 14.20 1 -3 -28 10.80 13.70 0 -3 -28 7.70 9.90 0 -3 -28 5.10 12.80 0 3 28 8.50 10.00 0 3 28 3.50 14.40 -1 -3 -28 34.70 16.80 1 3 28 24.60 11.60 1 3 28 23.80 15.50 -2 -3 -28 57.89 20.90 2 3 28 22.80 15.10 2 3 28 44.20 11.30 -3 -3 -28 11.10 13.90 3 3 28 9.60 8.80 3 3 28 -12.90 14.20 2 -4 -28 11.00 8.60 2 -4 -28 15.40 12.60 2 -4 -28 3.60 14.70 1 -4 -28 31.50 11.20 1 -4 -28 77.59 22.30 0 -4 -28 -5.00 11.80 0 4 28 14.70 14.90 0 4 28 -1.20 9.60 -1 -4 -28 63.29 20.80 1 4 28 85.89 14.90 1 4 28 37.80 16.90 -2 -4 -28 -0.10 11.00 2 4 28 18.70 14.10 2 4 28 12.70 9.40 3 4 28 4.60 15.90 1 -5 -28 21.10 11.40 -1 5 28 -2.40 13.00 0 -5 -28 13.50 12.00 0 5 28 -5.40 9.60 0 5 28 -1.00 14.00 -1 -5 -28 -11.60 10.80 1 5 28 5.60 10.90 1 5 28 7.10 13.80 2 5 28 27.00 17.20 0 6 28 17.00 13.20 1 3 -29 26.80 14.50 -1 -3 29 18.70 15.20 0 3 -29 -11.70 9.60 0 3 -29 5.40 7.40 0 3 -29 14.20 9.80 0 -3 29 6.20 14.50 -1 3 -29 15.60 12.30 1 -3 29 50.19 15.50 1 2 -29 23.60 11.80 1 2 -29 4.70 7.10 1 2 -29 7.70 8.40 -1 -2 29 12.70 12.10 0 2 -29 9.70 9.40 0 2 -29 14.20 11.70 0 2 -29 9.40 7.20 0 -2 29 -1.20 11.40 -1 2 -29 5.00 10.60 -1 2 -29 2.90 9.10 -1 2 -29 0.00 8.60 1 -2 29 17.10 13.10 2 1 -29 2.00 9.50 2 1 -29 14.90 9.30 -2 -1 29 1.40 15.80 1 1 -29 9.20 7.60 1 1 -29 -11.50 8.50 1 1 -29 8.60 6.80 -1 -1 29 8.70 15.00 0 1 -29 4.60 10.00 0 1 -29 5.10 6.80 0 1 -29 21.80 10.90 0 -1 29 8.40 15.40 -1 1 -29 0.30 8.60 -1 1 -29 6.60 10.90 1 -1 29 -15.50 13.40 -2 1 -29 9.10 11.30 2 -1 29 -9.60 12.80 2 -1 29 24.60 12.50 2 -1 29 -2.30 14.50 2 0 -29 14.60 11.60 2 0 -29 -4.60 6.10 2 0 -29 5.30 8.90 -2 0 29 1.60 16.70 1 0 -29 29.00 13.30 1 0 -29 20.50 7.90 1 0 -29 18.30 10.00 -1 0 29 18.70 17.90 0 0 -29 10.60 7.70 0 0 -29 9.30 9.90 0 0 -29 -5.50 6.20 0 0 29 3.00 14.80 -1 0 -29 36.20 17.00 -1 0 -29 21.40 9.30 1 0 29 20.10 16.30 1 0 29 17.90 15.10 -2 0 -29 3.10 10.20 2 0 29 -27.20 11.00 2 0 29 -18.20 8.30 2 0 29 25.00 15.30 2 -1 -29 -3.20 7.30 2 -1 -29 13.30 9.30 2 -1 -29 17.30 8.20 -2 1 29 1.20 12.90 1 -1 -29 -1.00 10.10 1 -1 -29 4.30 7.70 1 -1 -29 1.80 9.00 -1 1 29 -14.20 13.50 0 -1 -29 11.60 12.70 0 -1 -29 7.30 9.60 0 1 29 -0.20 15.70 -1 -1 -29 3.00 10.00 1 1 29 -3.60 16.90 1 1 29 -8.90 15.30 1 1 29 -0.40 11.10 -2 -1 -29 16.70 12.90 2 1 29 25.30 10.00 2 1 29 33.70 17.00 2 1 29 31.50 15.40 3 1 29 11.40 10.20 1 -2 -29 7.20 9.60 1 -2 -29 -5.80 7.90 1 -2 -29 13.20 8.50 0 -2 -29 2.60 11.00 0 2 29 5.40 12.90 -1 -2 -29 -17.00 9.60 1 2 29 -0.80 10.30 1 2 29 4.80 17.10 2 2 29 4.70 8.80 2 2 29 -7.10 12.50 1 -3 -29 30.50 16.60 1 -3 -29 30.00 12.40 0 -3 -29 15.30 14.80 0 3 29 -8.20 12.90 -1 -3 -29 45.60 19.10 1 3 29 24.70 12.10 1 3 29 11.10 15.20 2 3 29 -5.40 10.70 -1 4 29 -1.30 13.30 0 4 29 -5.80 15.20 0 4 29 -4.50 10.20 1 4 29 43.90 18.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 6860 _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, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Cu1 Cu 0.34099(13) 0.49090(10) 0.52850(5) 0.0240(3) Uani 1 1 d . Fe1 Fe 0.57946(17) 0.36054(11) 0.30693(6) 0.0244(4) Uani 1 1 d . Fe2 Fe 0.47706(15) 0.52556(11) 0.33705(6) 0.0218(3) Uani 1 1 d . S1 S 0.5787(3) 0.5007(2) 0.25574(10) 0.0250(6) Uani 1 1 d . S2 S 0.6903(3) 0.4584(2) 0.36989(11) 0.0266(6) Uani 1 1 d . O1 O 0.3067(10) 0.2930(6) 0.2517(3) 0.042(2) Uani 1 1 d . O2 O 0.5153(9) 0.2273(6) 0.3975(3) 0.038(2) Uani 1 1 d . O3 O 0.8155(10) 0.2569(7) 0.2465(4) 0.047(2) Uani 1 1 d . O4 O 0.4791(10) 0.7401(6) 0.3551(4) 0.044(2) Uani 1 1 d . O5 O 0.1819(8) 0.5152(7) 0.2875(3) 0.043(2) Uani 1 1 d . N1 N 0.3528(10) 0.4747(6) 0.4490(4) 0.0251(19) Uani 1 1 d . N2 N 0.4647(10) 0.6205(6) 0.5444(3) 0.023(2) Uani 1 1 d . N3 N 0.3246(9) 0.5169(6) 0.6260(3) 0.0218(18) Uani 1 1 d . N4 N 0.4491(9) 0.3676(6) 0.5621(4) 0.0234(19) Uani 1 1 d . N5 N 0.1132(9) 0.5022(7) 0.5434(3) 0.025(2) Uani 1 1 d . C1 C 0.7696(12) 0.5499(9) 0.2493(5) 0.031(3) Uani 1 1 d . H1A H 0.835415 0.495461 0.236764 0.037 Uiso 1 1 calc R H1B H 0.769517 0.601956 0.221142 0.037 Uiso 1 1 calc R C2 C 0.8364(12) 0.5937(9) 0.2997(5) 0.033(3) Uani 1 1 d . H2A H 0.769245 0.646285 0.313561 0.040 Uiso 1 1 calc R H2B H 0.933273 0.625091 0.290788 0.040 Uiso 1 1 calc R C3 C 0.8610(12) 0.5164(10) 0.3436(5) 0.038(3) Uani 1 1 d . H3A H 0.914425 0.548543 0.373815 0.046 Uiso 1 1 calc R H3B H 0.926607 0.463444 0.329235 0.046 Uiso 1 1 calc R C4 C 0.4158(15) 0.3205(8) 0.2723(4) 0.032(3) Uani 1 1 d . C5 C 0.5410(13) 0.2780(9) 0.3617(5) 0.033(3) Uani 1 1 d . C6 C 0.7247(14) 0.2976(9) 0.2721(5) 0.032(3) Uani 1 1 d . C7 C 0.4811(11) 0.6589(8) 0.3484(5) 0.027(2) Uani 1 1 d . C8 C 0.2984(12) 0.5214(9) 0.3071(5) 0.033(3) Uani 1 1 d . C9 C 0.3967(11) 0.4928(7) 0.4057(4) 0.024(2) Uani 1 1 d . C10 C 0.5161(13) 0.6790(8) 0.5044(5) 0.033(3) Uani 1 1 d . H10 H 0.493092 0.660506 0.468483 0.039 Uiso 1 1 calc R C11 C 0.5983(14) 0.7624(9) 0.5121(5) 0.040(3) Uani 1 1 d . H11 H 0.635388 0.799195 0.482291 0.048 Uiso 1 1 calc R C12 C 0.6275(14) 0.7932(9) 0.5644(5) 0.040(3) Uani 1 1 d . H12 H 0.682732 0.852199 0.571242 0.049 Uiso 1 1 calc R C13 C 0.5738(12) 0.7356(8) 0.6062(5) 0.031(3) Uani 1 1 d . H13 H 0.592312 0.754704 0.642392 0.037 Uiso 1 1 calc R C14 C 0.4930(12) 0.6500(8) 0.5952(4) 0.027(2) Uani 1 1 d . C15 C 0.4497(12) 0.5808(8) 0.6403(4) 0.027(3) Uani 1 1 d . H15A H 0.536618 0.538798 0.649835 0.032 Uiso 1 1 calc R H15B H 0.422721 0.620604 0.672319 0.032 Uiso 1 1 calc R C16 C 0.5423(11) 0.3120(8) 0.5321(5) 0.031(3) Uani 1 1 d . H16 H 0.543654 0.321273 0.494218 0.037 Uiso 1 1 calc R C17 C 0.6367(12) 0.2413(8) 0.5548(5) 0.031(3) Uani 1 1 d . H17 H 0.702712 0.203509 0.532967 0.037 Uiso 1 1 calc R C18 C 0.6324(12) 0.2275(8) 0.6094(5) 0.034(3) Uani 1 1 d . H18 H 0.695182 0.179211 0.625768 0.041 Uiso 1 1 calc R C19 C 0.5367(13) 0.2838(8) 0.6404(5) 0.031(3) Uani 1 1 d . H19 H 0.532501 0.274774 0.678203 0.037 Uiso 1 1 calc R C20 C 0.4462(11) 0.3544(8) 0.6152(4) 0.022(2) Uani 1 1 d . C21 C 0.3345(13) 0.4153(8) 0.6470(4) 0.029(3) Uani 1 1 d . H21A H 0.235043 0.383299 0.645112 0.034 Uiso 1 1 calc R H21B H 0.365331 0.417405 0.685235 0.034 Uiso 1 1 calc R C22 C 0.0138(13) 0.4764(8) 0.5053(4) 0.030(3) Uani 1 1 d . H22 H 0.049209 0.459069 0.470569 0.036 Uiso 1 1 calc R C23 C -0.1392(12) 0.4743(9) 0.5151(4) 0.033(3) Uani 1 1 d . H23 H -0.206733 0.455501 0.487506 0.040 Uiso 1 1 calc R C24 C -0.1916(11) 0.4999(10) 0.5654(4) 0.034(3) Uani 1 1 d . H24 H -0.295569 0.498871 0.573006 0.040 Uiso 1 1 calc R C25 C -0.0893(12) 0.5271(8) 0.6046(4) 0.028(2) Uani 1 1 d . H25 H -0.122264 0.546131 0.639359 0.034 Uiso 1 1 calc R C26 C 0.0630(11) 0.5261(8) 0.5921(4) 0.024(2) Uani 1 1 d . C27 C 0.1772(12) 0.5632(8) 0.6329(4) 0.023(2) Uani 1 1 d . H27A H 0.187416 0.636218 0.629299 0.028 Uiso 1 1 calc R H27B H 0.140157 0.548909 0.669574 0.028 Uiso 1 1 calc R 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 0.0163(6) 0.0245(7) 0.0314(7) -0.0003(6) 0.0019(5) -0.0012(6) Fe1 0.0204(8) 0.0210(8) 0.0319(8) -0.0011(7) 0.0025(7) 0.0013(7) Fe2 0.0138(7) 0.0219(8) 0.0298(8) 0.0001(6) 0.0014(6) 0.0012(6) S1 0.0209(13) 0.0258(14) 0.0284(13) 0.0009(11) 0.0019(10) -0.0008(12) S2 0.0155(14) 0.0284(15) 0.0360(15) 0.0023(12) -0.0016(11) 0.0006(11) O1 0.039(6) 0.036(5) 0.051(6) -0.004(4) -0.005(4) -0.016(4) O2 0.035(5) 0.031(5) 0.047(5) 0.007(4) 0.005(4) 0.007(4) O3 0.043(6) 0.048(6) 0.050(6) 0.003(4) 0.009(5) 0.022(5) O4 0.040(5) 0.021(5) 0.072(7) -0.001(4) 0.016(5) -0.001(4) O5 0.013(4) 0.057(6) 0.058(5) 0.006(5) -0.004(4) 0.003(4) N1 0.020(4) 0.018(5) 0.038(5) 0.005(4) 0.004(4) 0.001(4) N2 0.020(5) 0.010(4) 0.041(5) 0.008(4) -0.003(4) -0.002(4) N3 0.016(4) 0.020(5) 0.029(4) 0.001(4) -0.001(4) -0.004(4) N4 0.016(5) 0.015(4) 0.040(5) -0.002(4) 0.001(4) 0.001(4) N5 0.021(5) 0.026(5) 0.027(5) -0.001(4) -0.003(3) -0.001(4) C1 0.016(6) 0.028(7) 0.049(7) 0.000(5) 0.017(5) -0.007(5) C2 0.009(5) 0.040(7) 0.051(7) 0.003(6) 0.000(5) 0.000(5) C3 0.018(6) 0.049(8) 0.047(7) 0.002(6) -0.002(5) -0.010(6) C4 0.046(8) 0.017(6) 0.032(6) -0.003(5) 0.006(6) -0.009(6) C5 0.016(6) 0.040(7) 0.043(7) -0.004(6) 0.003(5) 0.003(5) C6 0.037(7) 0.019(6) 0.040(7) -0.001(5) 0.004(6) 0.010(5) C7 0.011(5) 0.027(7) 0.044(7) -0.002(5) 0.003(5) -0.003(5) C8 0.020(6) 0.044(8) 0.036(6) 0.001(6) 0.006(5) 0.004(5) C9 0.016(5) 0.010(5) 0.045(6) -0.004(5) -0.008(5) 0.005(4) C10 0.025(6) 0.030(6) 0.043(7) 0.002(5) -0.004(5) -0.010(5) C11 0.027(6) 0.037(7) 0.055(8) 0.015(6) 0.000(6) -0.009(6) C12 0.031(7) 0.026(7) 0.065(9) 0.006(6) -0.005(6) -0.003(5) C13 0.010(5) 0.035(7) 0.047(7) -0.001(5) -0.005(5) 0.000(5) C14 0.017(6) 0.029(6) 0.033(6) 0.002(5) -0.001(5) 0.005(5) C15 0.015(6) 0.030(6) 0.035(6) 0.000(5) -0.003(5) -0.007(5) C16 0.012(6) 0.039(7) 0.040(6) -0.010(6) 0.003(5) 0.002(5) C17 0.016(6) 0.019(6) 0.058(8) -0.006(5) 0.001(5) 0.001(5) C18 0.015(6) 0.023(6) 0.065(9) 0.006(6) -0.006(5) -0.002(5) C19 0.031(7) 0.020(6) 0.041(7) 0.003(5) -0.006(5) 0.001(5) C20 0.018(6) 0.014(5) 0.035(6) -0.001(4) 0.001(4) -0.001(4) C21 0.018(6) 0.038(7) 0.030(6) 0.000(5) 0.002(5) 0.003(5) C22 0.033(6) 0.029(6) 0.029(5) -0.004(5) 0.003(5) 0.001(5) C23 0.019(6) 0.042(7) 0.038(6) -0.006(5) -0.005(5) 0.007(5) C24 0.014(5) 0.046(8) 0.040(6) -0.012(6) 0.000(4) -0.006(6) C25 0.019(5) 0.036(7) 0.029(5) -0.002(5) 0.002(5) 0.002(5) C26 0.017(5) 0.022(6) 0.033(6) -0.002(4) 0.000(4) -0.004(5) C27 0.016(5) 0.021(6) 0.032(6) -0.004(4) -0.002(5) 0.000(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 Cu1 N2 104.5(4) N1 Cu1 N3 178.1(3) N1 Cu1 N4 106.6(3) N1 Cu1 N5 103.7(3) N2 Cu1 N3 74.2(3) N4 Cu1 N2 109.7(3) N4 Cu1 N3 75.2(3) N5 Cu1 N2 115.0(4) N5 Cu1 N3 75.8(3) N5 Cu1 N4 116.1(3) S1 Fe1 Fe2 55.62(8) S2 Fe1 Fe2 56.20(8) S2 Fe1 S1 84.75(11) C4 Fe1 Fe2 96.3(4) C4 Fe1 S1 88.6(4) C4 Fe1 S2 150.0(4) C4 Fe1 C5 91.3(5) C5 Fe1 Fe2 104.4(4) C5 Fe1 S1 159.9(4) C5 Fe1 S2 85.3(4) C6 Fe1 Fe2 146.3(4) C6 Fe1 S1 97.1(4) C6 Fe1 S2 107.0(4) C6 Fe1 C4 102.8(5) C6 Fe1 C5 102.6(5) S1 Fe2 Fe1 56.76(9) S1 Fe2 S2 85.64(11) S2 Fe2 Fe1 56.52(9) C7 Fe2 Fe1 155.5(3) C7 Fe2 S1 106.2(4) C7 Fe2 S2 108.7(4) C7 Fe2 C9 95.5(5) C8 Fe2 Fe1 100.2(4) C8 Fe2 S1 89.0(4) C8 Fe2 S2 154.7(4) C8 Fe2 C7 96.6(5) C8 Fe2 C9 91.7(5) C9 Fe2 Fe1 101.6(3) C9 Fe2 S1 158.0(3) C9 Fe2 S2 84.4(3) Fe2 S1 Fe1 67.63(9) C1 S1 Fe1 110.1(4) C1 S1 Fe2 113.7(4) Fe2 S2 Fe1 67.27(9) C3 S2 Fe1 111.3(4) C3 S2 Fe2 113.8(4) C9 N1 Cu1 155.2(8) C10 N2 Cu1 121.6(7) C14 N2 Cu1 121.3(7) C14 N2 C10 117.1(9) C15 N3 Cu1 106.2(6) C15 N3 C21 114.6(9) C15 N3 C27 114.4(8) C21 N3 Cu1 102.5(6) C21 N3 C27 114.0(8) C27 N3 Cu1 103.2(6) C16 N4 Cu1 120.3(8) C20 N4 Cu1 119.5(7) C20 N4 C16 119.2(9) C22 N5 Cu1 120.4(7) C26 N5 Cu1 120.7(6) C26 N5 C22 118.7(9) S1 C1 H1A 108.3 S1 C1 H1B 108.3 H1A C1 H1B 107.4 C2 C1 S1 115.8(8) C2 C1 H1A 108.3 C2 C1 H1B 108.3 C1 C2 H2A 109.0 C1 C2 H2B 109.0 C1 C2 C3 112.8(10) H2A C2 H2B 107.8 C3 C2 H2A 109.0 C3 C2 H2B 109.0 S2 C3 H3A 108.5 S2 C3 H3B 108.5 C2 C3 S2 115.1(8) C2 C3 H3A 108.5 C2 C3 H3B 108.5 H3A C3 H3B 107.5 O1 C4 Fe1 177.2(10) O2 C5 Fe1 178.3(11) O3 C6 Fe1 176.1(11) O4 C7 Fe2 177.9(10) O5 C8 Fe2 177.6(12) N1 C9 Fe2 176.9(9) N2 C10 H10 117.9 N2 C10 C11 124.3(11) C11 C10 H10 117.9 C10 C11 H11 120.7 C10 C11 C12 118.7(12) C12 C11 H11 120.7 C11 C12 H12 120.9 C13 C12 C11 118.3(12) C13 C12 H12 120.9 C12 C13 H13 120.1 C12 C13 C14 119.8(11) C14 C13 H13 120.1 N2 C14 C13 121.8(10) N2 C14 C15 117.9(9) C13 C14 C15 120.0(10) N3 C15 C14 112.4(9) N3 C15 H15A 109.1 N3 C15 H15B 109.1 C14 C15 H15A 109.1 C14 C15 H15B 109.1 H15A C15 H15B 107.9 N4 C16 H16 119.0 N4 C16 C17 122.0(11) C17 C16 H16 119.0 C16 C17 H17 120.7 C18 C17 C16 118.6(11) C18 C17 H17 120.7 C17 C18 H18 120.1 C17 C18 C19 119.8(11) C19 C18 H18 120.1 C18 C19 H19 120.6 C18 C19 C20 118.8(11) C20 C19 H19 120.6 N4 C20 C19 121.6(10) N4 C20 C21 117.3(9) C19 C20 C21 121.0(10) N3 C21 C20 110.9(9) N3 C21 H21A 109.5 N3 C21 H21B 109.5 C20 C21 H21A 109.5 C20 C21 H21B 109.5 H21A C21 H21B 108.1 N5 C22 H22 118.9 N5 C22 C23 122.2(10) C23 C22 H22 118.9 C22 C23 H23 120.4 C24 C23 C22 119.3(10) C24 C23 H23 120.4 C23 C24 H24 120.7 C23 C24 C25 118.6(10) C25 C24 H24 120.7 C24 C25 H25 120.4 C24 C25 C26 119.1(10) C26 C25 H25 120.4 N5 C26 C25 122.2(9) N5 C26 C27 117.3(9) C25 C26 C27 120.3(9) N3 C27 C26 112.8(8) N3 C27 H27A 109.0 N3 C27 H27B 109.0 C26 C27 H27A 109.0 C26 C27 H27B 109.0 H27A C27 H27B 107.8 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 N1 1.992(9) Cu1 N2 2.101(8) Cu1 N3 2.456(8) Cu1 N4 2.093(9) Cu1 N5 2.078(8) Fe1 Fe2 2.514(2) Fe1 S1 2.273(3) Fe1 S2 2.273(3) Fe1 C4 1.783(13) Fe1 C5 1.791(13) Fe1 C6 1.778(12) Fe2 S1 2.243(3) Fe2 S2 2.265(3) Fe2 C7 1.814(11) Fe2 C8 1.766(11) Fe2 C9 1.905(11) S1 C1 1.841(11) S2 C3 1.836(11) O1 C4 1.163(14) O2 C5 1.144(14) O3 C6 1.169(14) O4 C7 1.104(12) O5 C8 1.154(13) N1 C9 1.173(13) N2 C10 1.350(14) N2 C14 1.349(14) N3 C15 1.455(13) N3 C21 1.464(13) N3 C27 1.469(13) N4 C16 1.347(13) N4 C20 1.332(13) N5 C22 1.345(13) N5 C26 1.333(12) C1 H1A 0.9900 C1 H1B 0.9900 C1 C2 1.509(16) C2 H2A 0.9900 C2 H2B 0.9900 C2 C3 1.522(16) C3 H3A 0.9900 C3 H3B 0.9900 C10 H10 0.9500 C10 C11 1.355(16) C11 H11 0.9500 C11 C12 1.391(18) C12 H12 0.9500 C12 C13 1.382(17) C13 H13 0.9500 C13 C14 1.387(15) C14 C15 1.508(15) C15 H15A 0.9900 C15 H15B 0.9900 C16 H16 0.9500 C16 C17 1.391(15) C17 H17 0.9500 C17 C18 1.371(17) C18 H18 0.9500 C18 C19 1.379(16) C19 H19 0.9500 C19 C20 1.396(15) C20 C21 1.517(14) C21 H21A 0.9900 C21 H21B 0.9900 C22 H22 0.9500 C22 C23 1.392(15) C23 H23 0.9500 C23 C24 1.379(15) C24 H24 0.9500 C24 C25 1.386(14) C25 H25 0.9500 C25 C26 1.399(14) C26 C27 1.523(14) C27 H27A 0.9900 C27 H27B 0.9900 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 N2 C10 C11 -178.9(10) Cu1 N2 C14 C13 -179.7(8) Cu1 N2 C14 C15 7.4(13) Cu1 N3 C15 C14 30.1(10) Cu1 N3 C21 C20 38.9(9) Cu1 N3 C27 C26 33.0(9) Cu1 N4 C16 C17 168.0(8) Cu1 N4 C20 C19 -168.9(8) Cu1 N4 C20 C21 14.2(12) Cu1 N5 C22 C23 174.1(9) Cu1 N5 C26 C25 -175.1(9) Cu1 N5 C26 C27 11.1(13) Fe1 S1 C1 C2 -69.6(9) Fe1 S2 C3 C2 67.9(10) Fe2 S1 C1 C2 4.0(10) Fe2 S2 C3 C2 -5.8(11) S1 C1 C2 C3 65.6(12) N2 C10 C11 C12 -2.8(19) N2 C14 C15 N3 -27.6(14) N4 C16 C17 C18 0.9(16) N4 C20 C21 N3 -39.5(13) N5 C22 C23 C24 0.3(18) N5 C26 C27 N3 -32.9(13) C1 C2 C3 S2 -64.1(12) C10 N2 C14 C13 -1.2(15) C10 N2 C14 C15 -174.2(10) C10 C11 C12 C13 1.5(19) C11 C12 C13 C14 -0.2(18) C12 C13 C14 N2 0.1(17) C12 C13 C14 C15 172.9(10) C13 C14 C15 N3 159.3(10) C14 N2 C10 C11 2.7(17) C15 N3 C21 C20 -75.7(11) C15 N3 C27 C26 147.9(9) C16 N4 C20 C19 -0.4(15) C16 N4 C20 C21 -177.3(9) C16 C17 C18 C19 -0.6(16) C17 C18 C19 C20 -0.2(17) C18 C19 C20 N4 0.7(16) C18 C19 C20 C21 177.5(10) C19 C20 C21 N3 143.6(10) C20 N4 C16 C17 -0.4(15) C21 N3 C15 C14 142.5(9) C21 N3 C27 C26 -77.4(11) C22 N5 C26 C25 -1.2(16) C22 N5 C26 C27 -175.1(10) C22 C23 C24 C25 0.1(18) C23 C24 C25 C26 -1.1(18) C24 C25 C26 N5 1.7(18) C24 C25 C26 C27 175.3(11) C25 C26 C27 N3 153.2(10) C26 N5 C22 C23 0.2(17) C27 N3 C15 C14 -83.1(11) C27 N3 C21 C20 149.7(9)