#------------------------------------------------------------------------------ #$Date: 2019-12-06 12:24:51 +0200 (Fri, 06 Dec 2019) $ #$Revision: 244937 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556440.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_1556440 loop_ _publ_author_name 'Muller, I.' 'Schneider, C.' 'Pietzonka, C.' 'Kraus, F.' 'Werncke, C.G.' _publ_section_title ; Reduction of 2,2'-Bipyridine by Quasi-Linear 3d-Metal(I) Silylamides-A Structural and Spectroscopic Study ; _journal_name_full Inorganics _journal_page_first 117 _journal_paper_doi 10.3390/inorganics7100117 _journal_volume 7 _journal_year 2019 _chemical_formula_moiety 'C22 H44 Fe N4 Si4, 2(C10 H20 K0.5 O4)' _chemical_formula_sum 'C42 H84 Fe K N4 O8 Si4' _chemical_formula_weight 980.44 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 77.5970(10) _cell_angle_beta 80.062(2) _cell_angle_gamma 83.452(2) _cell_formula_units_Z 2 _cell_length_a 10.8613(5) _cell_length_b 13.2627(6) _cell_length_c 19.8669(9) _cell_measurement_reflns_used 9922 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 27.4988 _cell_measurement_theta_min 2.3440 _cell_volume 2744.3(2) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker Quest D8' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_unetI/netI 0.0201 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 103782 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.562 _diffrn_reflns_theta_min 2.323 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 0.485 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1663 before and 0.0332 after correction. The Ratio of minimum to maximum transmission is 0.950. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'clear dark green' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.187 _exptl_crystal_description prism _exptl_crystal_F_000 1058 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.340 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.045 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 648 _refine_ls_number_reflns 12642 _refine_ls_number_restraints 560 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.0384 _refine_ls_R_factor_gt 0.0280 _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^)+(0.0266P)^2^+1.2231P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.0675 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 10773 _reflns_number_total 12642 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file K_18c6_Fe3.cif _cod_data_source_block k(18c6)fe7 _cod_database_code 1556440 _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 0.949 _shelx_estimated_absorpt_t_min 0.905 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints O1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim O1SA \\sim C2SA \\sim C3SA \\sim C4SA \\sim C5SA: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 O1S' \\sim C2S' \\sim C3S' \\sim C4S' \\sim C5S' \\sim O1SB \\sim C2SB \\sim C3SB \\sim C4SB \\sim C5SB: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(O1S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(O1SA) \\sim Ueq, Uanis(C2SA) \\sim Ueq, Uanis(C3SA) \\sim Ueq, Uanis(C4SA) \\sim Ueq, Uanis(C5SA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 Uanis(O1S') \\sim Ueq, Uanis(C2S') \\sim Ueq, Uanis(C3S') \\sim Ueq, Uanis(C4S') \\sim Ueq, Uanis(C5S') \\sim Ueq, Uanis(O1SB) \\sim Ueq, Uanis(C2SB) \\sim Ueq, Uanis(C3SB) \\sim Ueq, Uanis(C4SB) \\sim Ueq, Uanis(C5SB) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 3. Rigid body (RIGU) restrains O1S, C2S, C3S, C4S, C5S, O1SA, C2SA, C3SA, C4SA, C5SA with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O1S', C2S', C3S', C4S', C5S', O1SB, C2SB, C3SB, C4SB, C5SB with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4. Same fragment restrains {O1SA, C2SA, C3SA, C4SA, C5SA} sigma for 1-2: 0.02, 1-3: 0.04 as {O1S, C2S, C3S, C4S, C5S} {O1SB, C2SB, C3SB, C4SB, C5SB} sigma for 1-2: 0.02, 1-3: 0.04 as {O1S', C2S', C3S', C4S', C5S'} 5. Others Sof(O1SA)=Sof(C2SA)=Sof(H2SG)=Sof(H2SH)=Sof(C3SA)=Sof(H3SG)=Sof(H3SH)= Sof(C4SA)=Sof(H4SG)=Sof(H4SH)=Sof(C5SA)=Sof(H5SG)=Sof(H5SH)=1-FVAR(1) Sof(O1S)=Sof(C2S)=Sof(H2SE)=Sof(H2SF)=Sof(C3S)=Sof(H3SE)=Sof(H3SF)=Sof(C4S)= Sof(H4SE)=Sof(H4SF)=Sof(C5S)=Sof(H5SE)=Sof(H5SF)=FVAR(1) Sof(O1SB)=Sof(C2SB)=Sof(H2SC)=Sof(H2SD)=Sof(C3SB)=Sof(H3SC)=Sof(H3SD)= Sof(C4SB)=Sof(H4SC)=Sof(H4SD)=Sof(C5SB)=Sof(H5SC)=Sof(H5SD)=1-FVAR(2) Sof(O1S')=Sof(C2S')=Sof(H2SA)=Sof(H2SB)=Sof(C3S')=Sof(H3SA)=Sof(H3SB)= Sof(C4S')=Sof(H4SA)=Sof(H4SB)=Sof(C5S')=Sof(H5SA)=Sof(H5SB)=FVAR(2) 6.a Secondary CH2 refined with riding coordinates: C2C(H2CA,H2CB), C3C(H3CA,H3CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB), C8C(H8CA, H8CB), C9C(H9CA,H9CB), C2K(H2KA,H2KB), C3K(H3KA,H3KB), C5K(H5KA,H5KB), C6K(H6KA,H6KB), C8K(H8KA,H8KB), C9K(H9KA,H9KB), C2S(H2SE,H2SF), C3S(H3SE,H3SF), C4S(H4SE,H4SF), C5S(H5SE,H5SF), C2SA(H2SG,H2SH), C3SA(H3SG,H3SH), C4SA(H4SG, H4SH), C5SA(H5SG,H5SH), C2S'(H2SA,H2SB), C3S'(H3SA,H3SB), C4S'(H4SA,H4SB), C5S'(H5SA,H5SB), C2SB(H2SC,H2SD), C3SB(H3SC,H3SD), C4SB(H4SC,H4SD), C5SB(H5SC, H5SD) 6.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10) 6.c Idealised Me refined as rotating group: C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B, H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A, H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C) ; _shelx_res_file ; k{18c6}fe7.res created by SHELXL-2014/7 TITL Gw46_0m_a.res in P-1 REM Old TITL Gw46_0m in P-1 REM SHELXT solution in P-1 REM R1 0.102, Rweak 0.006, Alpha 0.043, Orientation as input REM Formula found by SHELXT: C44 Fe K N4 O6 Si4 REM ##### CELL 0.71073 10.8613 13.2627 19.8669 77.597 80.062 83.452 ZERR 2 0.0005 0.0006 0.0009 0.001 0.002 0.002 LATT 1 SFAC C H Fe K N O Si UNIT 84 168 2 2 8 16 8 SIMU O1S > C5SA SIMU O1S' C2S' C3S' C4S' C5S' O1SB C2SB C3SB C4SB C5SB RIGU O1S C2S C3S C4S C5S O1SA C2SA C3SA C4SA C5SA RIGU O1S' C2S' C3S' C4S' C5S' O1SB C2SB C3SB C4SB C5SB ISOR O1S > C5SA ISOR O1S' C2S' C3S' C4S' C5S' O1SB C2SB C3SB C4SB C5SB L.S. 10 PLAN 10 SIZE 0.11 0.2 0.21 TEMP -173.15 BOND $H LIST 4 conf fmap 2 acta OMIT 0 1 2 OMIT 3 6 9 REM REM REM WGHT 0.026600 1.223100 FVAR 0.15018 0.29880 0.36658 FE1 3 0.503507 0.449228 0.236927 11.00000 0.01289 0.01423 = 0.01310 -0.00329 -0.00361 -0.00077 N1 5 0.610641 0.427277 0.316966 11.00000 0.01554 0.01706 = 0.01509 -0.00286 -0.00399 -0.00019 N2 5 0.683470 0.470561 0.183397 11.00000 0.01681 0.01528 = 0.01594 -0.00268 -0.00381 -0.00165 N3 5 0.459610 0.328594 0.201447 11.00000 0.01617 0.01521 = 0.01536 -0.00297 -0.00591 -0.00072 N4 5 0.386132 0.570745 0.258410 11.00000 0.01543 0.01537 = 0.01614 -0.00422 -0.00265 -0.00131 C1 1 0.564296 0.415808 0.385957 11.00000 0.01925 0.02058 = 0.01713 -0.00281 -0.00306 0.00007 AFIX 43 H1 2 0.477738 0.405464 0.399865 11.00000 -1.20000 AFIX 0 C2 1 0.633837 0.418138 0.436828 11.00000 0.03017 0.02504 = 0.01446 -0.00361 -0.00574 0.00016 AFIX 43 H2 2 0.596444 0.409480 0.484388 11.00000 -1.20000 AFIX 0 C3 1 0.762816 0.433771 0.416751 11.00000 0.02819 0.02627 = 0.02222 -0.00491 -0.01366 -0.00188 AFIX 43 H3 2 0.814089 0.434944 0.450736 11.00000 -1.20000 AFIX 0 C4 1 0.812404 0.447156 0.347643 11.00000 0.01971 0.02023 = 0.02344 -0.00383 -0.00879 -0.00188 AFIX 43 H4 2 0.898706 0.458318 0.333466 11.00000 -1.20000 AFIX 0 C5 1 0.736237 0.444536 0.296925 11.00000 0.01526 0.01487 = 0.01924 -0.00314 -0.00549 -0.00008 C6 1 0.777914 0.461410 0.223625 11.00000 0.01569 0.01464 = 0.01997 -0.00416 -0.00440 -0.00176 C7 1 0.904618 0.465457 0.191832 11.00000 0.01659 0.02561 = 0.02611 -0.00503 -0.00439 -0.00337 AFIX 43 H7 2 0.968680 0.459734 0.219823 11.00000 -1.20000 AFIX 0 C8 1 0.935474 0.477543 0.121126 11.00000 0.01714 0.03161 = 0.02729 -0.00640 0.00265 -0.00371 AFIX 43 H8 2 1.020546 0.480428 0.099625 11.00000 -1.20000 AFIX 0 C9 1 0.838503 0.485715 0.080339 11.00000 0.02577 0.02562 = 0.01811 -0.00541 0.00126 -0.00455 AFIX 43 H9 2 0.857192 0.493864 0.031055 11.00000 -1.20000 AFIX 0 C10 1 0.717417 0.481597 0.113571 11.00000 0.02140 0.01790 = 0.01662 -0.00383 -0.00373 -0.00306 AFIX 43 H10 2 0.653023 0.486819 0.085861 11.00000 -1.20000 AFIX 0 SI1 7 0.530819 0.211264 0.233836 11.00000 0.01698 0.01505 = 0.01847 -0.00210 -0.00625 -0.00046 C11 1 0.484468 0.172282 0.330938 11.00000 0.02240 0.02252 = 0.02144 0.00042 -0.00778 -0.00226 AFIX 137 H11A 2 0.526336 0.104274 0.347639 11.00000 -1.50000 H11B 2 0.393386 0.168690 0.341982 11.00000 -1.50000 H11C 2 0.509533 0.223572 0.353785 11.00000 -1.50000 AFIX 0 C12 1 0.706666 0.209117 0.217471 11.00000 0.02037 0.02158 = 0.02954 -0.00223 -0.00612 0.00304 AFIX 137 H12A 2 0.742705 0.139795 0.236428 11.00000 -1.50000 H12B 2 0.733250 0.259781 0.240279 11.00000 -1.50000 H12C 2 0.735745 0.226655 0.167172 11.00000 -1.50000 AFIX 0 C13 1 0.495607 0.100747 0.195521 11.00000 0.03129 0.01898 = 0.02989 -0.00569 -0.00789 -0.00267 AFIX 137 H13A 2 0.523380 0.034713 0.223793 11.00000 -1.50000 H13B 2 0.540051 0.106996 0.147673 11.00000 -1.50000 H13C 2 0.405157 0.103305 0.195257 11.00000 -1.50000 AFIX 0 SI2 7 0.382251 0.355206 0.131575 11.00000 0.01594 0.01940 = 0.01313 -0.00257 -0.00522 -0.00194 C21 1 0.478397 0.317802 0.050872 11.00000 0.02487 0.02889 = 0.01713 -0.00571 -0.00280 -0.00593 AFIX 137 H21A 2 0.430414 0.338384 0.011938 11.00000 -1.50000 H21B 2 0.498573 0.242660 0.059394 11.00000 -1.50000 H21C 2 0.556191 0.352916 0.039325 11.00000 -1.50000 AFIX 0 C22 1 0.231006 0.290279 0.147168 11.00000 0.01952 0.03613 = 0.02065 -0.00558 -0.00636 -0.00603 AFIX 137 H22A 2 0.181900 0.321063 0.109757 11.00000 -1.50000 H22B 2 0.182703 0.300004 0.192079 11.00000 -1.50000 H22C 2 0.249952 0.216087 0.147759 11.00000 -1.50000 AFIX 0 C23 1 0.335661 0.497074 0.105832 11.00000 0.03128 0.02473 = 0.01890 -0.00179 -0.01083 0.00390 AFIX 137 H23A 2 0.298301 0.509950 0.062956 11.00000 -1.50000 H23B 2 0.409943 0.536141 0.097847 11.00000 -1.50000 H23C 2 0.274392 0.519269 0.143240 11.00000 -1.50000 AFIX 0 SI3 7 0.450305 0.685536 0.248249 11.00000 0.01894 0.01524 = 0.02121 -0.00483 -0.00202 -0.00302 C31 1 0.538990 0.692147 0.320608 11.00000 0.03295 0.02473 = 0.04799 -0.00964 -0.01904 -0.00535 AFIX 137 H31A 2 0.567260 0.761749 0.313580 11.00000 -1.50000 H31B 2 0.611847 0.641233 0.320335 11.00000 -1.50000 H31C 2 0.483970 0.676894 0.365528 11.00000 -1.50000 AFIX 0 C32 1 0.561150 0.717636 0.164566 11.00000 0.03771 0.02046 = 0.04213 -0.00580 0.01438 -0.00826 AFIX 137 H32A 2 0.582015 0.789540 0.157279 11.00000 -1.50000 H32B 2 0.521447 0.708914 0.125696 11.00000 -1.50000 H32C 2 0.637916 0.671231 0.166993 11.00000 -1.50000 AFIX 0 C33 1 0.329994 0.800353 0.245555 11.00000 0.02946 0.01724 = 0.02494 -0.00635 -0.00446 -0.00195 AFIX 137 H33A 2 0.372340 0.863907 0.239161 11.00000 -1.50000 H33B 2 0.271429 0.791954 0.289448 11.00000 -1.50000 H33C 2 0.283763 0.804797 0.206658 11.00000 -1.50000 AFIX 0 SI4 7 0.242381 0.547559 0.305712 11.00000 0.01517 0.01727 = 0.01683 -0.00486 -0.00179 -0.00137 C41 1 0.223371 0.578112 0.395578 11.00000 0.02825 0.02849 = 0.02147 -0.00885 -0.00005 -0.00235 AFIX 137 H41A 2 0.140236 0.561023 0.420877 11.00000 -1.50000 H41B 2 0.232002 0.652012 0.391535 11.00000 -1.50000 H41C 2 0.287999 0.537172 0.421007 11.00000 -1.50000 AFIX 0 C42 1 0.210430 0.407460 0.321321 11.00000 0.02126 0.02177 = 0.02483 -0.00551 0.00197 -0.00459 AFIX 137 H42A 2 0.129603 0.396776 0.351498 11.00000 -1.50000 H42B 2 0.277088 0.364359 0.343938 11.00000 -1.50000 H42C 2 0.207936 0.388184 0.276667 11.00000 -1.50000 AFIX 0 C43 1 0.108463 0.623653 0.263379 11.00000 0.01886 0.02655 = 0.03332 -0.00518 -0.00698 -0.00094 AFIX 137 H43A 2 0.028773 0.606290 0.293031 11.00000 -1.50000 H43B 2 0.109963 0.606241 0.217721 11.00000 -1.50000 H43C 2 0.117137 0.697925 0.257410 11.00000 -1.50000 AFIX 0 K1 4 0.000000 0.000000 0.500000 10.50000 0.01836 0.01965 = 0.01960 0.00009 -0.00217 0.00171 O1C 6 -0.187492 0.886625 -0.020953 11.00000 0.01850 0.02510 = 0.03304 -0.00227 -0.00401 -0.00648 C2C 1 -0.175845 0.779741 0.010901 11.00000 0.03195 0.02463 = 0.02961 -0.00566 -0.00438 -0.01336 AFIX 23 H2CA 2 -0.232989 0.741164 -0.006100 11.00000 -1.20000 H2CB 2 -0.198325 0.771080 0.062158 11.00000 -1.20000 AFIX 0 C3C 1 -0.042518 0.739037 -0.007646 11.00000 0.03539 0.01974 = 0.03323 -0.00851 -0.00835 -0.00626 AFIX 23 H3CA 2 -0.033601 0.663012 0.008838 11.00000 -1.20000 H3CB 2 -0.017234 0.754495 -0.058877 11.00000 -1.20000 AFIX 0 O4C 6 0.034745 0.787634 0.024794 11.00000 0.02642 0.01793 = 0.03065 -0.00771 -0.00979 0.00066 C5C 1 0.161414 0.744316 0.017285 11.00000 0.03380 0.02365 = 0.03976 -0.01109 -0.01476 0.01112 AFIX 23 H5CA 2 0.197654 0.753866 -0.032715 11.00000 -1.20000 H5CB 2 0.164967 0.669184 0.037464 11.00000 -1.20000 AFIX 0 C6C 1 0.234213 0.798138 0.054565 11.00000 0.02747 0.02619 = 0.03249 -0.00528 -0.01289 0.00893 AFIX 23 H6CA 2 0.190893 0.797307 0.102779 11.00000 -1.20000 H6CB 2 0.318807 0.762073 0.056902 11.00000 -1.20000 AFIX 0 O7C 6 0.244348 0.902534 0.017471 11.00000 0.02210 0.02825 = 0.02642 -0.00431 -0.00934 0.00103 C8C 1 0.314665 0.958046 0.049210 11.00000 0.01652 0.03890 = 0.03522 -0.00653 -0.01108 -0.00100 AFIX 23 H8CA 2 0.402144 0.926874 0.047469 11.00000 -1.20000 H8CB 2 0.277577 0.954985 0.098689 11.00000 -1.20000 AFIX 0 C9C 1 0.312731 1.068332 0.010581 11.00000 0.01622 0.03912 = 0.03858 -0.00632 -0.00541 -0.00850 AFIX 23 H9CA 2 0.368923 1.106863 0.028298 11.00000 -1.20000 H9CB 2 0.342157 1.071134 -0.039758 11.00000 -1.20000 AFIX 0 K2 4 0.000000 1.000000 0.000000 10.50000 0.01837 0.01534 = 0.03610 -0.00081 -0.01145 -0.00230 O1K 6 -0.197107 0.146039 0.460076 11.00000 0.01898 0.02604 = 0.02399 -0.00040 -0.00664 0.00027 C2K 1 -0.198221 0.170910 0.386784 11.00000 0.02400 0.02399 = 0.02519 0.00114 -0.01069 0.00051 AFIX 23 H2KA 2 -0.257381 0.232232 0.374998 11.00000 -1.20000 H2KB 2 -0.225707 0.112122 0.371271 11.00000 -1.20000 AFIX 0 C3K 1 -0.068065 0.193270 0.350950 11.00000 0.02558 0.01993 = 0.02482 0.00222 -0.00892 0.00055 AFIX 23 H3KA 2 -0.068426 0.219756 0.300437 11.00000 -1.20000 H3KB 2 -0.036943 0.246613 0.370355 11.00000 -1.20000 AFIX 0 O4K 6 0.011446 0.099796 0.361594 11.00000 0.02191 0.01820 = 0.02163 -0.00011 -0.00350 -0.00101 C5K 1 0.135403 0.114362 0.326327 11.00000 0.02647 0.02645 = 0.02339 0.00162 0.00271 -0.00284 AFIX 23 H5KA 2 0.171255 0.167616 0.343551 11.00000 -1.20000 H5KB 2 0.134380 0.138408 0.275663 11.00000 -1.20000 AFIX 0 C6K 1 0.213940 0.013633 0.339327 11.00000 0.02626 0.02598 = 0.02080 -0.00484 0.00249 -0.00032 AFIX 23 H6KA 2 0.172539 -0.041609 0.327481 11.00000 -1.20000 H6KB 2 0.296874 0.019835 0.309555 11.00000 -1.20000 AFIX 0 O7K 6 0.229446 -0.012273 0.410891 11.00000 0.02297 0.01936 = 0.02257 -0.00501 -0.00185 0.00350 C8K 1 0.308599 -0.105239 0.425743 11.00000 0.02390 0.02387 = 0.03226 -0.00538 0.00011 0.00620 AFIX 23 H8KA 2 0.392777 -0.096731 0.397676 11.00000 -1.20000 H8KB 2 0.272782 -0.163324 0.413786 11.00000 -1.20000 AFIX 0 C9K 1 0.318528 -0.127812 0.501793 11.00000 0.01778 0.02971 = 0.03505 -0.00236 -0.00429 0.00326 AFIX 23 H9KA 2 0.377406 -0.189543 0.512975 11.00000 -1.20000 H9KB 2 0.350399 -0.068311 0.514278 11.00000 -1.20000 AFIX 0 SAME 0.02 0.04 O1SA > C5SA PART 1 O1S 6 -0.072354 0.984905 0.138984 21.00000 0.04956 0.09599 = 0.06225 -0.03819 -0.02313 0.00572 C2S 1 -0.168330 0.919366 0.168177 21.00000 0.05866 0.10151 = 0.06331 -0.05201 -0.01345 -0.00177 AFIX 23 H2SE 2 -0.153779 0.855278 0.149008 21.00000 -1.20000 H2SF 2 -0.250639 0.954383 0.158302 21.00000 -1.20000 AFIX 0 C3S 1 -0.164476 0.894146 0.247402 21.00000 0.04700 0.04341 = 0.04580 -0.03922 -0.00142 0.00646 AFIX 23 H3SE 2 -0.235492 0.931062 0.273072 21.00000 -1.20000 H3SF 2 -0.164990 0.818794 0.266456 21.00000 -1.20000 AFIX 0 C4S 1 -0.038776 0.934560 0.249964 21.00000 0.04747 0.05969 = 0.06734 -0.02956 -0.01539 0.00287 AFIX 23 H4SE 2 -0.045508 0.966596 0.291237 21.00000 -1.20000 H4SF 2 0.027598 0.876777 0.253317 21.00000 -1.20000 AFIX 0 C5S 1 -0.007488 1.011927 0.185559 21.00000 0.03638 0.05927 = 0.05769 -0.02701 -0.00148 0.01166 AFIX 23 H5SE 2 -0.035519 1.082922 0.193007 21.00000 -1.20000 H5SF 2 0.083899 1.007875 0.168847 21.00000 -1.20000 AFIX 0 PART 0 PART 2 O1SA 6 -0.032222 0.948938 0.142845 -21.00000 0.05946 0.04986 = 0.03564 -0.00902 -0.00827 -0.02165 C2SA 1 -0.124741 0.874894 0.172335 -21.00000 0.05251 0.05080 = 0.04233 -0.01574 -0.01017 -0.02045 AFIX 23 H2SG 2 -0.086492 0.803512 0.172155 -21.00000 -1.20000 H2SH 2 -0.194664 0.887682 0.144755 -21.00000 -1.20000 AFIX 0 C3SA 1 -0.171559 0.888241 0.245126 -21.00000 0.05745 0.06155 = 0.05730 0.00190 -0.01719 -0.02775 AFIX 23 H3SG 2 -0.196177 0.822061 0.275755 -21.00000 -1.20000 H3SH 2 -0.243867 0.940801 0.246908 -21.00000 -1.20000 AFIX 0 C4SA 1 -0.057598 0.924652 0.265497 -21.00000 0.03826 0.04561 = 0.03656 -0.02036 -0.00880 0.00216 AFIX 23 H4SG 2 -0.082366 0.965286 0.302750 -21.00000 -1.20000 H4SH 2 0.002135 0.865577 0.281108 -21.00000 -1.20000 AFIX 0 C5SA 1 -0.003438 0.990646 0.198535 -21.00000 0.02972 0.04077 = 0.04633 -0.02146 -0.00652 -0.00312 AFIX 23 H5SG 2 -0.040191 1.063009 0.195480 -21.00000 -1.20000 H5SH 2 0.088518 0.990082 0.195763 -21.00000 -1.20000 AFIX 0 SAME 0.02 0.04 O1SB > C5SB PART 0 PART 1 O1S' 6 0.113328 0.163309 0.514068 31.00000 0.03050 0.03965 = 0.07577 -0.03136 -0.00506 -0.00154 C2S' 1 0.237130 0.162549 0.532769 31.00000 0.02828 0.04007 = 0.04139 -0.01489 -0.00861 0.00438 AFIX 23 H2SA 2 0.303084 0.139068 0.497135 31.00000 -1.20000 H2SB 2 0.243848 0.116423 0.578537 31.00000 -1.20000 AFIX 0 C3S' 1 0.248859 0.274680 0.535910 31.00000 0.06251 0.05544 = 0.06263 -0.01153 -0.00988 -0.02668 AFIX 23 H3SA 2 0.308206 0.307366 0.495645 31.00000 -1.20000 H3SB 2 0.278922 0.278773 0.579466 31.00000 -1.20000 AFIX 0 C4S' 1 0.117025 0.328039 0.533773 31.00000 0.06255 0.04275 = 0.06765 -0.02096 0.01100 -0.01660 AFIX 23 H4SA 2 0.087787 0.359067 0.575407 31.00000 -1.20000 H4SB 2 0.114894 0.383077 0.491430 31.00000 -1.20000 AFIX 0 C5S' 1 0.042660 0.248655 0.532866 31.00000 0.04433 0.03748 = 0.09810 -0.03130 -0.03347 0.01027 AFIX 23 H5SA 2 -0.006478 0.227880 0.579751 31.00000 -1.20000 H5SB 2 -0.017205 0.275098 0.499571 31.00000 -1.20000 AFIX 0 PART 0 PART 2 O1SB 6 0.118163 0.151668 0.535294 -31.00000 0.04794 0.03300 = 0.06349 -0.02094 -0.00327 -0.00916 C2SB 1 0.249984 0.166174 0.525050 -31.00000 0.04932 0.06978 = 0.09869 -0.03363 0.01010 -0.01430 AFIX 23 H2SC 2 0.292337 0.146264 0.480992 -31.00000 -1.20000 H2SD 2 0.289482 0.123030 0.564050 -31.00000 -1.20000 AFIX 0 C3SB 1 0.260561 0.277678 0.522234 -31.00000 0.05348 0.05949 = 0.04300 -0.00852 0.00048 -0.02575 AFIX 23 H3SC 2 0.273859 0.316560 0.473449 -31.00000 -1.20000 H3SD 2 0.330364 0.287396 0.545751 -31.00000 -1.20000 AFIX 0 C4SB 1 0.134329 0.312015 0.561027 -31.00000 0.06402 0.04210 = 0.07205 -0.02704 0.00064 -0.01266 AFIX 23 H4SC 2 0.138594 0.305432 0.611177 -31.00000 -1.20000 H4SD 2 0.108567 0.384934 0.541342 -31.00000 -1.20000 AFIX 0 C5SB 1 0.045527 0.241892 0.551129 -31.00000 0.05451 0.03808 = 0.05570 -0.01924 0.00310 -0.00287 AFIX 23 H5SC 2 -0.015579 0.223948 0.594136 -31.00000 -1.20000 H5SD 2 -0.001002 0.275416 0.512433 -31.00000 -1.20000 AFIX 0 HKLF 4 REM Gw46_0m_a.res in P-1 REM R1 = 0.0280 for 10773 Fo > 4sig(Fo) and 0.0384 for all 12642 data REM 648 parameters refined using 560 restraints END WGHT 0.0266 1.2231 REM Highest difference peak 0.340, deepest hole -0.260, 1-sigma level 0.045 Q1 1 -0.1482 0.7781 0.1969 11.00000 0.05 0.34 Q2 1 0.8398 0.4667 0.2087 11.00000 0.05 0.33 Q3 1 0.8800 0.4836 0.1037 11.00000 0.05 0.26 Q4 1 0.3620 0.4364 0.1157 11.00000 0.05 0.26 Q5 1 0.2988 0.3192 0.1412 11.00000 0.05 0.26 Q6 1 0.7577 0.4503 0.2618 11.00000 0.05 0.26 Q7 1 0.5134 0.6932 0.2055 11.00000 0.05 0.25 Q8 1 0.2235 0.4689 0.3141 11.00000 0.05 0.25 Q9 1 0.0564 1.0584 0.1874 11.00000 0.05 0.25 Q10 1 0.6762 0.4404 0.3070 11.00000 0.05 0.25 ; _shelx_res_checksum 51555 _shelx_hkl_file ; -2 0 0 0.34 0.11 -2 0 0 0.40 0.10 -2 0 0 0.10 0.13 -2 0 0 0.36 0.08 2 0 0 0.37 0.11 2 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0.79 3 1 0 37.39 0.72 3 1 0 38.54 0.73 3 1 0 37.60 0.75 3 1 0 37.58 0.72 3 1 0 37.15 0.74 -4 -1 0 55.93 1.02 -4 -1 0 53.49 1.06 -4 -1 0 55.77 1.05 -4 -1 0 55.02 1.07 -4 -1 0 55.97 1.04 -4 -1 0 53.25 1.12 4 1 0 55.06 1.02 4 1 0 53.73 1.06 4 1 0 53.64 1.04 4 1 0 54.25 1.06 -5 -1 0 125.70 2.19 -5 -1 0 122.94 2.18 -5 -1 0 123.03 2.26 -5 -1 0 121.54 2.14 -5 -1 0 124.94 2.10 5 1 0 123.20 2.17 5 1 0 121.92 2.12 5 1 0 121.05 2.16 5 1 0 122.41 2.14 5 1 0 124.24 2.09 -6 -1 0 24.21 0.68 -6 -1 0 25.50 0.63 -6 -1 0 24.70 0.79 -6 -1 0 25.59 0.73 -6 -1 0 24.90 0.74 6 1 0 24.48 0.65 6 1 0 21.78 0.82 6 1 0 26.14 0.72 6 1 0 25.79 0.62 6 1 0 25.71 0.68 -7 -1 0 117.13 2.03 -7 -1 0 115.34 2.30 -7 -1 0 116.16 2.19 -7 -1 0 115.83 2.21 -7 -1 0 115.36 2.13 7 1 0 117.03 2.29 7 1 0 110.63 2.19 7 1 0 114.92 2.09 7 1 0 113.74 2.13 7 1 0 114.97 2.17 7 1 0 114.26 2.01 -8 -1 0 52.17 1.30 -8 -1 0 54.13 1.42 -8 -1 0 54.45 1.24 -8 -1 0 55.71 1.35 -8 -1 0 53.50 1.12 8 1 0 53.30 1.30 8 1 0 52.48 1.29 8 1 0 53.63 1.20 8 1 0 51.95 1.23 8 1 0 53.42 1.41 8 1 0 52.95 1.09 -9 -1 0 27.99 0.78 -9 -1 0 27.03 1.02 -9 -1 0 27.68 0.92 -9 -1 0 27.23 1.09 -9 -1 0 28.36 1.06 9 1 0 27.32 0.99 9 1 0 25.86 1.10 9 1 0 26.30 1.01 9 1 0 27.36 0.87 9 1 0 28.77 0.89 9 1 0 27.40 0.73 -10 -1 0 3.64 0.63 -10 -1 0 3.27 0.37 -10 -1 0 1.36 0.52 -10 -1 0 2.99 0.69 -10 -1 0 2.67 0.43 10 1 0 2.66 0.48 10 1 0 2.29 0.40 10 1 0 2.56 0.59 10 1 0 2.25 0.48 10 1 0 2.68 0.51 -11 -1 0 2.15 0.63 -11 -1 0 3.01 0.51 -11 -1 0 2.03 0.71 -11 -1 0 3.64 0.37 -11 -1 0 2.85 0.58 11 1 0 2.84 0.59 11 1 0 2.22 0.46 11 1 0 3.58 0.50 11 1 0 2.06 0.75 11 1 0 1.94 0.65 -12 -1 0 0.81 0.68 -12 -1 0 -0.41 0.51 12 1 0 -0.28 0.59 12 1 0 -0.16 0.67 12 1 0 -1.28 0.64 12 1 0 0.19 0.43 12 1 0 -0.07 0.50 -13 -1 0 2.66 0.86 -13 -1 0 2.83 0.71 13 1 0 4.31 0.82 13 1 0 4.12 0.65 13 1 0 3.57 0.72 13 -2 0 0.74 0.64 13 -2 0 0.80 0.55 -13 2 0 1.73 0.86 -13 2 0 0.91 0.63 12 -2 0 65.03 1.63 12 -2 0 60.36 1.80 12 -2 0 63.70 2.10 12 -2 0 66.92 1.82 -12 2 0 65.22 2.01 -12 2 0 65.40 1.67 -12 2 0 63.59 2.07 11 -2 0 23.11 0.91 11 -2 0 21.95 1.07 11 -2 0 20.30 1.16 11 -2 0 20.87 1.27 11 -2 0 23.41 1.08 11 -2 0 21.46 1.34 -11 2 0 22.43 1.21 -11 2 0 24.10 0.99 -11 2 0 23.56 1.29 10 -2 0 57.73 1.71 10 -2 0 58.88 1.54 10 -2 0 59.85 1.49 10 -2 0 63.14 1.60 10 -2 0 58.82 1.64 10 -2 0 53.80 1.88 -10 2 0 61.84 1.63 -10 2 0 61.06 1.43 -10 2 0 60.97 1.74 9 -2 0 2.05 0.49 9 -2 0 2.14 0.43 9 -2 0 2.70 0.40 9 -2 0 2.30 0.35 9 -2 0 2.54 0.41 9 -2 0 2.34 0.43 -9 2 0 2.56 0.50 -9 2 0 2.40 0.44 -9 2 0 2.28 0.38 -9 2 0 3.80 0.56 8 -2 0 78.77 1.70 8 -2 0 78.72 1.80 8 -2 0 79.09 1.56 8 -2 0 81.25 1.67 8 -2 0 77.18 1.62 -8 2 0 77.86 1.79 -8 2 0 78.48 1.81 -8 2 0 80.49 1.59 7 -2 0 21.14 0.82 7 -2 0 21.78 0.69 7 -2 0 21.46 0.63 7 -2 0 21.77 0.70 7 -2 0 22.02 0.74 -7 2 0 22.44 0.83 -7 2 0 20.56 0.65 -7 2 0 21.33 0.82 6 -2 0 6.21 0.40 6 -2 0 6.53 0.35 6 -2 0 6.32 0.44 6 -2 0 7.09 0.49 6 -2 0 6.82 0.39 -6 2 0 7.28 0.52 -6 2 0 6.65 0.36 -6 2 0 6.70 0.48 5 -2 0 2.53 0.25 5 -2 0 1.43 0.26 5 -2 0 2.13 0.22 5 -2 0 1.87 0.23 5 -2 0 1.82 0.25 -5 2 0 2.37 0.29 -5 2 0 2.40 0.31 -5 2 0 2.28 0.21 -5 2 0 1.83 0.22 4 -2 0 19.59 0.58 4 -2 0 19.31 0.57 4 -2 0 19.62 0.48 4 -2 0 19.24 0.49 4 -2 0 19.88 0.41 4 -2 0 19.52 0.46 -4 2 0 19.41 0.47 -4 2 0 19.06 0.58 -4 2 0 19.42 0.58 3 -2 0 192.85 3.10 3 -2 0 190.10 3.19 3 -2 0 193.86 3.09 3 -2 0 192.03 3.06 3 -2 0 194.77 3.19 -3 2 0 194.06 3.19 -3 2 0 195.96 3.20 -3 2 0 191.59 3.08 2 -2 0 14.16 0.32 2 -2 0 13.84 0.32 2 -2 0 14.56 0.39 2 -2 0 14.63 0.41 2 -2 0 14.32 0.31 -2 2 0 14.13 0.33 -2 2 0 14.32 0.39 -2 2 0 14.38 0.31 1 -2 0 137.82 2.14 1 -2 0 138.00 2.14 1 -2 0 138.49 2.19 1 -2 0 136.94 2.19 -1 2 0 136.89 2.13 -1 2 0 139.36 2.19 -1 2 0 126.50 2.15 0 -2 0 156.66 2.48 0 -2 0 152.91 2.45 0 -2 0 155.52 2.41 0 -2 0 153.43 2.40 0 -2 0 151.98 2.40 0 -2 0 155.15 2.44 0 2 0 152.19 2.44 0 2 0 155.24 2.48 0 2 0 153.29 2.45 0 2 0 152.76 2.40 0 2 0 152.89 2.41 0 2 0 152.87 2.40 -1 -2 0 1.78 0.17 -1 -2 0 1.67 0.15 -1 -2 0 1.64 0.13 -1 -2 0 2.19 0.17 -1 -2 0 1.52 0.13 1 2 0 1.33 0.20 1 2 0 2.01 0.17 1 2 0 1.81 0.20 1 2 0 1.77 0.14 -2 -2 0 238.21 3.84 -2 -2 0 242.45 3.87 -2 -2 0 242.26 3.86 -2 -2 0 252.47 3.91 -2 -2 0 237.73 3.84 -2 -2 0 245.10 3.90 2 2 0 248.14 3.90 2 2 0 246.79 3.90 2 2 0 232.69 3.94 2 2 0 241.93 3.84 2 2 0 246.92 3.86 2 2 0 240.22 3.84 -3 -2 0 21.44 0.49 -3 -2 0 21.76 0.53 -3 -2 0 21.33 0.50 -3 -2 0 22.47 0.56 -3 -2 0 20.48 0.58 3 2 0 21.35 0.54 3 2 0 22.09 0.49 3 2 0 21.93 0.54 3 2 0 22.32 0.57 3 2 0 20.99 0.52 -4 -2 0 82.83 1.50 -4 -2 0 80.75 1.57 -4 -2 0 84.35 1.49 -4 -2 0 83.42 1.48 -4 -2 0 81.94 1.52 -4 -2 0 83.94 1.51 4 2 0 82.51 1.57 4 2 0 82.25 1.46 4 2 0 81.81 1.47 4 2 0 83.36 1.50 4 2 0 81.77 1.52 -5 -2 0 10.54 0.44 -5 -2 0 10.48 0.43 -5 -2 0 9.65 0.46 -5 -2 0 10.10 0.43 -5 -2 0 10.04 0.49 -5 -2 0 9.54 0.43 5 2 0 10.56 0.41 5 2 0 9.90 0.38 5 2 0 10.35 0.44 5 2 0 10.07 0.46 5 2 0 9.56 0.42 5 2 0 11.00 0.51 -6 -2 0 33.98 0.88 -6 -2 0 33.08 0.84 -6 -2 0 32.97 0.82 -6 -2 0 31.37 0.79 -6 -2 0 33.98 0.83 6 2 0 33.50 0.93 6 2 0 32.88 0.85 6 2 0 32.66 0.78 6 2 0 32.50 0.79 6 2 0 32.70 0.79 6 2 0 32.26 0.84 -7 -2 0 0.49 0.31 -7 -2 0 0.47 0.30 -7 -2 0 0.07 0.26 -7 -2 0 0.38 0.23 -7 -2 0 0.33 0.23 7 2 0 0.24 0.26 7 2 0 0.28 0.21 7 2 0 0.25 0.30 7 2 0 0.23 0.20 7 2 0 0.21 0.26 7 2 0 0.58 0.22 -8 -2 0 43.18 1.17 -8 -2 0 42.95 1.02 -8 -2 0 40.22 1.13 -8 -2 0 41.63 1.08 -8 -2 0 41.37 1.23 8 2 0 40.65 1.03 8 2 0 42.83 1.03 8 2 0 43.03 1.13 8 2 0 41.80 1.24 8 2 0 42.10 0.98 8 2 0 39.11 1.28 -9 -2 0 0.27 0.41 -9 -2 0 0.54 0.37 -9 -2 0 0.07 0.38 -9 -2 0 0.40 0.35 -9 -2 0 0.33 0.32 9 2 0 0.56 0.30 9 2 0 -0.13 0.40 9 2 0 0.43 0.43 9 2 0 0.07 0.32 9 2 0 0.32 0.38 9 2 0 0.29 0.29 -10 -2 0 27.72 1.01 -10 -2 0 28.86 1.23 -10 -2 0 29.51 1.19 -10 -2 0 27.84 0.89 -10 -2 0 30.02 1.14 10 2 0 26.90 0.95 10 2 0 26.35 0.83 10 2 0 30.19 1.11 10 2 0 25.81 1.11 10 2 0 26.52 1.24 10 2 0 28.10 1.15 -11 -2 0 1.30 0.54 -11 -2 0 1.62 0.63 -11 -2 0 1.12 0.54 -11 -2 0 2.26 0.66 -11 -2 0 1.88 0.40 11 2 0 1.72 0.70 11 2 0 2.24 0.47 11 2 0 1.89 0.64 11 2 0 1.86 0.52 11 2 0 1.58 0.43 -12 -2 0 20.78 1.35 -12 -2 0 22.08 1.40 -12 -2 0 22.31 0.86 -12 -2 0 22.64 1.14 12 2 0 21.46 1.48 12 2 0 21.53 1.04 12 2 0 19.28 1.05 12 2 0 21.50 1.31 12 2 0 22.28 1.53 -13 -2 0 0.57 0.65 -13 -2 0 0.58 0.80 13 2 0 0.23 0.61 13 2 0 0.46 0.55 13 2 0 -2.01 0.72 13 -3 0 5.89 0.87 13 -3 0 5.23 0.67 -13 3 0 6.02 1.04 -13 3 0 5.40 0.67 12 -3 0 1.66 0.85 12 -3 0 1.55 0.47 12 -3 0 2.20 0.59 12 -3 0 1.59 0.71 -12 3 0 3.10 0.75 -12 3 0 1.00 0.52 -12 3 0 2.55 0.76 11 -3 0 42.67 1.40 11 -3 0 36.95 1.55 11 -3 0 39.49 1.53 11 -3 0 39.84 1.16 11 -3 0 40.23 1.32 -11 3 0 41.43 1.23 -11 3 0 40.44 1.55 -11 3 0 39.81 1.43 10 -3 0 3.90 0.65 10 -3 0 4.50 0.57 10 -3 0 3.70 0.41 10 -3 0 4.62 0.53 10 -3 0 3.87 0.52 10 -3 0 4.63 0.65 -10 3 0 4.33 0.75 -10 3 0 3.80 0.72 -10 3 0 4.52 0.86 -10 3 0 4.65 0.49 9 -3 0 29.14 1.02 9 -3 0 27.22 1.05 9 -3 0 28.51 0.98 9 -3 0 30.49 0.94 9 -3 0 28.65 0.84 9 -3 0 29.75 1.13 -9 3 0 29.06 1.14 -9 3 0 27.65 1.17 -9 3 0 28.50 0.87 8 -3 0 5.97 0.67 8 -3 0 5.83 0.54 8 -3 0 6.85 0.59 8 -3 0 5.91 0.53 8 -3 0 5.63 0.45 8 -3 0 5.10 0.47 -8 3 0 6.55 0.67 -8 3 0 5.81 0.72 -8 3 0 5.85 0.46 -8 3 0 5.84 0.70 7 -3 0 173.55 2.98 7 -3 0 172.66 3.09 7 -3 0 171.75 2.94 7 -3 0 171.02 3.14 7 -3 0 168.60 2.90 -7 3 0 155.04 3.21 -7 3 0 174.21 3.16 -7 3 0 171.22 2.91 -7 3 0 172.47 3.14 6 -3 0 16.99 0.55 6 -3 0 17.42 0.54 6 -3 0 16.21 0.49 6 -3 0 15.86 0.66 6 -3 0 16.82 0.64 -6 3 0 16.46 0.67 -6 3 0 17.51 0.51 -6 3 0 17.32 0.67 -6 3 0 14.56 0.82 5 -3 0 22.63 0.70 5 -3 0 23.01 0.55 5 -3 0 23.75 0.70 5 -3 0 22.89 0.59 5 -3 0 24.22 0.59 5 -3 0 22.27 0.50 -5 3 0 22.90 0.71 -5 3 0 22.45 0.55 -5 3 0 22.71 0.71 4 -3 0 0.20 0.13 4 -3 0 0.25 0.19 4 -3 0 -0.21 0.18 4 -3 0 -0.16 0.12 4 -3 0 0.21 0.12 -4 3 0 -0.03 0.18 -4 3 0 -0.04 0.11 3 -3 0 161.08 2.58 3 -3 0 162.40 2.69 3 -3 0 159.43 2.71 3 -3 0 158.74 2.57 3 -3 0 160.53 2.58 -3 3 0 164.28 2.69 -3 3 0 158.73 2.55 -3 3 0 151.37 2.61 2 -3 0 408.73 6.52 2 -3 0 417.50 6.45 2 -3 0 420.13 6.54 -2 3 0 417.99 6.54 -2 3 0 407.93 6.45 1 -3 0 146.00 2.38 1 -3 0 143.92 2.40 1 -3 0 145.03 2.27 1 -3 0 143.59 2.34 0 -3 0 191.85 3.04 0 -3 0 197.63 3.10 0 -3 0 194.32 3.05 0 -3 0 194.91 3.05 0 -3 0 195.30 3.12 0 -3 0 198.37 3.16 0 3 0 192.76 3.13 0 3 0 192.87 3.05 0 3 0 194.60 3.11 0 3 0 193.76 3.05 0 3 0 198.31 3.17 0 3 0 190.82 3.05 -1 -3 0 143.88 2.37 -1 -3 0 137.44 2.31 -1 -3 0 138.99 2.27 -1 -3 0 140.45 2.25 -1 -3 0 139.71 2.27 -1 -3 0 144.57 2.28 1 3 0 136.09 2.26 1 3 0 140.15 2.28 1 3 0 141.06 2.27 1 3 0 143.34 2.36 1 3 0 143.06 2.30 -2 -3 0 66.91 1.19 -2 -3 0 66.55 1.17 -2 -3 0 68.72 1.26 -2 -3 0 70.57 1.22 -2 -3 0 67.83 1.15 -2 -3 0 66.44 1.16 2 3 0 67.79 1.21 2 3 0 67.34 1.18 2 3 0 67.99 1.19 2 3 0 56.02 1.13 2 3 0 66.73 1.24 2 3 0 67.27 1.16 -3 -3 0 9.50 0.35 -3 -3 0 9.11 0.36 -3 -3 0 9.32 0.40 -3 -3 0 8.16 0.29 -3 -3 0 8.82 0.32 3 3 0 9.04 0.30 3 3 0 8.91 0.31 3 3 0 9.05 0.36 3 3 0 8.94 0.35 3 3 0 8.34 0.38 3 3 0 9.14 0.37 -4 -3 0 7.38 0.38 -4 -3 0 7.71 0.33 -4 -3 0 7.58 0.41 -4 -3 0 7.36 0.34 -4 -3 0 7.65 0.37 4 3 0 7.62 0.37 4 3 0 7.54 0.39 4 3 0 7.23 0.40 4 3 0 7.00 0.31 4 3 0 7.82 0.34 -5 -3 0 218.85 3.59 -5 -3 0 216.95 3.63 -5 -3 0 217.03 3.64 -5 -3 0 216.85 3.59 -5 -3 0 211.29 3.70 -5 -3 0 212.73 3.59 5 3 0 209.96 3.55 5 3 0 211.10 3.56 5 3 0 219.19 3.70 5 3 0 216.87 3.61 5 3 0 216.12 3.61 5 3 0 216.68 3.63 -6 -3 0 0.33 0.22 -6 -3 0 0.57 0.24 -6 -3 0 0.47 0.21 -6 -3 0 0.43 0.21 -6 -3 0 0.50 0.23 -6 -3 0 0.71 0.22 6 3 0 0.68 0.23 6 3 0 0.84 0.28 6 3 0 0.22 0.24 6 3 0 0.66 0.18 6 3 0 0.34 0.23 6 3 0 0.66 0.19 -7 -3 0 0.57 0.25 -7 -3 0 0.13 0.30 -7 -3 0 0.15 0.26 -7 -3 0 0.22 0.25 -7 -3 0 0.29 0.26 -7 -3 0 0.26 0.26 7 3 0 0.22 0.20 7 3 0 0.32 0.28 7 3 0 0.28 0.25 7 3 0 -0.03 0.21 7 3 0 0.53 0.27 7 3 0 0.19 0.33 -8 -3 0 0.86 0.34 -8 -3 0 0.27 0.29 -8 -3 0 0.01 0.32 -8 -3 0 0.05 0.28 -8 -3 0 0.67 0.33 8 3 0 0.43 0.34 8 3 0 0.12 0.24 8 3 0 0.91 0.39 8 3 0 0.28 0.23 8 3 0 0.69 0.29 8 3 0 0.88 0.32 -9 -3 0 35.24 1.17 -9 -3 0 34.27 1.22 -9 -3 0 36.58 1.08 -9 -3 0 34.95 1.02 -9 -3 0 34.29 1.16 9 3 0 36.79 1.13 9 3 0 35.15 1.01 9 3 0 35.20 1.25 9 3 0 35.53 0.98 9 3 0 37.14 1.17 9 3 0 36.49 1.00 -10 -3 0 0.49 0.45 -10 -3 0 0.47 0.40 -10 -3 0 0.24 0.50 -10 -3 0 -0.18 0.46 -10 -3 0 0.51 0.39 10 3 0 -0.19 0.51 10 3 0 0.01 0.46 10 3 0 0.43 0.37 10 3 0 0.22 0.55 10 3 0 0.38 0.35 10 3 0 -0.33 0.33 -11 -3 0 7.74 0.78 -11 -3 0 7.03 0.84 -11 -3 0 8.51 1.04 -11 -3 0 6.62 0.79 -11 -3 0 8.63 0.75 11 3 0 9.60 0.77 11 3 0 8.41 0.98 11 3 0 8.67 0.85 11 3 0 7.84 0.74 -12 -3 0 14.55 0.88 -12 -3 0 12.99 1.29 -12 -3 0 14.38 1.10 -12 -3 0 11.47 1.31 12 3 0 13.78 1.01 12 3 0 16.05 0.97 12 3 0 17.03 1.46 12 3 0 15.70 1.25 12 3 0 15.79 1.53 -13 -3 0 30.28 1.76 -13 -3 0 32.05 1.24 -13 -3 0 36.34 1.52 13 3 0 34.31 1.43 13 3 0 30.35 1.31 13 3 0 32.38 1.64 13 -4 0 10.54 0.98 13 -4 0 12.19 1.30 -13 4 0 9.40 1.16 -13 4 0 10.03 1.02 12 -4 0 0.99 0.70 12 -4 0 0.00 0.40 12 -4 0 0.57 0.61 12 -4 0 1.08 0.79 -12 4 0 0.19 0.65 -12 4 0 -0.10 0.74 -12 4 0 0.04 0.47 11 -4 0 4.48 0.78 11 -4 0 4.61 0.78 11 -4 0 4.69 0.64 11 -4 0 4.41 0.59 11 -4 0 4.83 0.51 -11 4 0 4.51 0.51 -11 4 0 3.73 0.61 -11 4 0 4.87 0.77 10 -4 0 8.48 0.76 10 -4 0 7.04 0.82 10 -4 0 9.10 0.89 10 -4 0 8.05 0.80 10 -4 0 7.99 0.82 10 -4 0 8.88 0.60 -10 4 0 8.53 0.64 -10 4 0 7.58 0.93 -10 4 0 7.37 0.82 9 -4 0 21.52 1.04 9 -4 0 19.51 0.89 9 -4 0 21.59 0.83 9 -4 0 22.89 0.89 -9 4 0 22.22 1.01 -9 4 0 21.76 0.90 8 -4 0 1.27 0.45 8 -4 0 1.60 0.34 8 -4 0 1.17 0.30 8 -4 0 1.34 0.40 8 -4 0 1.42 0.29 8 -4 0 1.55 0.37 -8 4 0 1.85 0.43 -8 4 0 1.24 0.29 -8 4 0 1.36 0.36 7 -4 0 2.22 0.25 7 -4 0 2.66 0.39 7 -4 0 2.63 0.30 7 -4 0 3.06 0.46 7 -4 0 2.49 0.36 7 -4 0 2.28 0.31 -7 4 0 2.28 0.35 -7 4 0 2.85 0.42 -7 4 0 2.71 0.29 6 -4 0 56.06 1.03 6 -4 0 56.14 1.30 6 -4 0 56.83 1.32 6 -4 0 56.33 1.16 6 -4 0 56.93 1.13 6 -4 0 55.44 1.20 6 -4 0 56.32 1.10 -6 4 0 56.60 1.10 -6 4 0 55.39 1.30 -6 4 0 56.61 1.18 5 -4 0 31.27 0.86 5 -4 0 32.29 0.69 5 -4 0 32.36 0.86 5 -4 0 32.59 0.74 5 -4 0 33.19 0.77 5 -4 0 31.99 0.66 5 -4 0 32.29 0.70 -5 4 0 31.50 0.74 -5 4 0 32.34 0.68 -5 4 0 31.56 0.85 4 -4 0 164.01 2.70 4 -4 0 165.01 2.70 4 -4 0 166.21 2.85 4 -4 0 165.70 2.68 4 -4 0 161.89 2.72 4 -4 0 164.03 2.87 4 -4 0 162.40 2.70 -4 4 0 168.63 2.84 -4 4 0 165.09 2.71 -4 4 0 160.80 2.66 3 -4 0 74.07 1.37 3 -4 0 71.95 1.25 3 -4 0 73.18 1.25 3 -4 0 72.66 1.30 3 -4 0 73.25 1.23 3 -4 0 71.50 1.30 3 -4 0 73.49 1.42 -3 4 0 72.31 1.21 -3 4 0 71.85 1.25 -3 4 0 73.30 1.37 2 -4 0 7.87 0.23 2 -4 0 8.29 0.38 2 -4 0 8.09 0.24 2 -4 0 7.78 0.33 2 -4 0 8.19 0.33 2 -4 0 8.03 0.22 1 -4 0 907.16 14.84 -1 4 0 878.02 14.55 0 -4 0 64.01 1.06 0 -4 0 63.92 1.21 0 -4 0 63.64 1.13 0 -4 0 64.38 1.07 0 -4 0 63.32 1.15 0 -4 0 61.85 1.05 0 4 0 63.35 1.06 0 4 0 62.01 1.13 0 4 0 65.26 1.21 0 4 0 63.49 1.06 0 4 0 63.44 1.07 0 4 0 63.94 1.17 -1 -4 0 226.44 3.65 -1 -4 0 229.23 3.61 -1 -4 0 231.99 3.67 -1 -4 0 227.98 3.63 -1 -4 0 230.78 3.64 -1 -4 0 229.83 3.77 1 4 0 226.88 3.63 1 4 0 222.42 3.61 1 4 0 229.19 3.67 1 4 0 226.21 3.67 1 4 0 229.72 3.76 1 4 0 226.70 3.63 -2 -4 0 64.35 1.13 -2 -4 0 64.40 1.27 -2 -4 0 65.58 1.19 -2 -4 0 62.47 1.16 -2 -4 0 61.95 1.12 -2 -4 0 62.92 1.15 2 4 0 62.51 1.16 2 4 0 63.17 1.18 2 4 0 63.29 1.25 2 4 0 64.01 1.14 -3 -4 0 26.49 0.64 -3 -4 0 26.04 0.62 -3 -4 0 26.19 0.59 -3 -4 0 25.95 0.60 -3 -4 0 25.96 0.67 -3 -4 0 26.77 0.72 3 4 0 26.26 0.64 3 4 0 26.10 0.63 3 4 0 26.08 0.59 3 4 0 25.72 0.65 3 4 0 26.86 0.70 3 4 0 25.63 0.58 -4 -4 0 196.95 3.40 -4 -4 0 202.61 3.33 -4 -4 0 200.96 3.31 -4 -4 0 201.84 3.35 -4 -4 0 200.30 3.29 -4 -4 0 206.36 3.43 4 4 0 203.50 3.39 4 4 0 178.01 3.55 4 4 0 198.95 3.34 4 4 0 196.52 3.27 4 4 0 203.25 3.39 4 4 0 201.62 3.33 -5 -4 0 70.72 1.39 -5 -4 0 69.65 1.37 -5 -4 0 68.73 1.42 -5 -4 0 67.73 1.47 -5 -4 0 69.80 1.36 -5 -4 0 72.67 1.47 5 4 0 71.71 1.35 5 4 0 70.17 1.41 5 4 0 73.97 1.48 5 4 0 69.65 1.33 5 4 0 69.45 1.40 5 4 0 69.55 1.42 -6 -4 0 4.49 0.42 -6 -4 0 4.89 0.42 -6 -4 0 4.31 0.47 -6 -4 0 3.99 0.47 -6 -4 0 3.87 0.46 -6 -4 0 4.34 0.42 6 4 0 4.20 0.38 6 4 0 4.06 0.44 6 4 0 4.96 0.35 6 4 0 4.70 0.44 6 4 0 3.91 0.44 -7 -4 0 0.46 0.27 -7 -4 0 0.60 0.28 -7 -4 0 -0.12 0.25 -7 -4 0 0.01 0.28 -7 -4 0 -0.06 0.23 -7 -4 0 0.11 0.26 7 4 0 0.35 0.33 7 4 0 0.05 0.28 7 4 0 0.20 0.24 7 4 0 0.29 0.26 7 4 0 0.40 0.28 7 4 0 0.03 0.21 -8 -4 0 2.60 0.41 -8 -4 0 2.25 0.39 -8 -4 0 2.31 0.47 -8 -4 0 2.63 0.44 -8 -4 0 2.53 0.38 8 4 0 2.81 0.37 8 4 0 2.68 0.35 8 4 0 2.06 0.38 8 4 0 1.59 0.40 8 4 0 1.97 0.42 8 4 0 2.68 0.39 -9 -4 0 2.72 0.52 -9 -4 0 3.14 0.47 -9 -4 0 3.07 0.50 -9 -4 0 3.95 0.54 -9 -4 0 3.81 0.45 9 4 0 3.33 0.56 9 4 0 3.78 0.50 9 4 0 3.74 0.44 9 4 0 3.55 0.45 9 4 0 3.25 0.41 9 4 0 2.82 0.47 -10 -4 0 1.63 0.55 -10 -4 0 0.89 0.43 -10 -4 0 0.79 0.44 -10 -4 0 0.98 0.51 -10 -4 0 1.61 0.45 10 4 0 1.01 0.44 10 4 0 0.81 0.42 10 4 0 0.25 0.52 10 4 0 0.70 0.38 10 4 0 0.70 0.47 10 4 0 1.29 0.49 -11 -4 0 5.65 0.75 -11 -4 0 7.96 0.88 -11 -4 0 7.48 0.83 -11 -4 0 5.95 0.78 -11 -4 0 6.38 0.82 11 4 0 6.53 0.80 11 4 0 6.60 0.78 11 4 0 5.44 0.68 11 4 0 6.97 0.74 -12 -4 0 43.41 1.79 -12 -4 0 43.05 1.38 -12 -4 0 43.80 1.75 -12 -4 0 47.19 1.55 12 4 0 43.70 1.65 12 4 0 42.82 1.71 12 4 0 45.96 1.83 12 4 0 46.46 1.39 -13 -4 0 0.59 0.60 -13 -4 0 0.16 0.70 -13 -4 0 0.31 0.87 13 4 0 0.02 0.63 13 4 0 -0.61 0.84 13 4 0 0.62 0.59 12 -5 0 10.39 0.82 12 -5 0 9.68 1.12 -12 5 0 9.74 1.06 -12 5 0 10.89 0.84 -12 5 0 10.71 1.07 11 -5 0 2.05 1.08 11 -5 0 -0.15 0.56 11 -5 0 0.17 0.52 11 -5 0 0.06 0.55 11 -5 0 0.15 0.37 -11 5 0 0.12 0.38 -11 5 0 0.36 0.65 -11 5 0 0.96 0.55 10 -5 0 36.81 1.13 10 -5 0 38.75 1.34 10 -5 0 37.71 1.30 10 -5 0 38.91 1.05 10 -5 0 39.87 1.47 10 -5 0 39.93 1.47 -10 5 0 38.80 1.43 -10 5 0 36.59 1.22 -10 5 0 39.94 1.08 9 -5 0 10.91 0.81 9 -5 0 12.11 0.90 9 -5 0 11.96 0.79 9 -5 0 10.89 0.67 9 -5 0 11.43 0.80 9 -5 0 10.99 0.59 -9 5 0 12.63 0.77 -9 5 0 12.29 0.61 -9 5 0 11.61 0.88 8 -5 0 29.58 1.03 8 -5 0 30.10 0.95 8 -5 0 30.42 0.80 8 -5 0 30.63 1.08 8 -5 0 30.29 0.91 8 -5 0 28.94 0.84 -8 5 0 29.37 1.06 -8 5 0 28.24 0.92 -8 5 0 28.77 0.78 7 -5 0 9.80 0.48 7 -5 0 9.34 0.43 7 -5 0 10.15 0.68 7 -5 0 9.62 0.56 7 -5 0 9.28 0.63 7 -5 0 9.52 0.53 -7 5 0 10.04 0.56 -7 5 0 9.98 0.68 -7 5 0 9.58 0.44 6 -5 0 -0.14 0.16 6 -5 0 0.21 0.28 6 -5 0 0.28 0.28 6 -5 0 0.05 0.18 6 -5 0 0.10 0.21 6 -5 0 0.18 0.18 6 -5 0 0.19 0.17 6 -5 0 0.28 0.22 -6 5 0 0.10 0.28 -6 5 0 -0.21 0.22 -6 5 0 0.27 0.17 5 -5 0 34.01 0.90 5 -5 0 32.66 0.73 5 -5 0 34.25 0.71 5 -5 0 32.88 0.77 5 -5 0 33.41 0.92 5 -5 0 33.78 0.75 5 -5 0 32.37 0.74 -5 5 0 33.50 0.90 -5 5 0 33.39 0.76 -5 5 0 33.57 0.69 4 -5 0 44.91 1.05 4 -5 0 43.88 1.00 4 -5 0 44.04 0.87 4 -5 0 43.93 0.85 4 -5 0 43.29 0.91 4 -5 0 44.49 0.82 4 -5 0 44.66 0.91 -4 5 0 44.35 1.00 -4 5 0 44.10 0.80 -4 5 0 43.65 0.85 3 -5 0 21.99 0.49 3 -5 0 21.35 0.68 3 -5 0 22.08 0.59 3 -5 0 21.83 0.47 3 -5 0 22.02 0.45 3 -5 0 22.22 0.61 -3 5 0 21.98 0.61 2 -5 0 38.68 0.90 2 -5 0 39.38 0.83 2 -5 0 39.85 0.86 1 -5 0 86.53 1.38 1 -5 0 85.33 1.57 1 -5 0 83.86 1.55 1 -5 0 85.32 1.39 1 -5 0 83.10 1.50 1 -5 0 85.38 1.39 -1 5 0 83.99 1.37 -1 5 0 83.76 1.39 -1 5 0 86.44 1.59 0 -5 0 0.48 0.11 0 -5 0 0.47 0.16 0 -5 0 0.32 0.10 0 -5 0 0.58 0.19 0 -5 0 0.33 0.15 0 5 0 0.41 0.11 0 5 0 0.36 0.09 0 5 0 0.18 0.16 0 5 0 0.42 0.16 0 5 0 0.40 0.11 0 5 0 0.37 0.15 -1 -5 0 379.60 6.15 -1 -5 0 379.10 5.94 -1 -5 0 379.64 6.01 -1 -5 0 382.65 5.97 -1 -5 0 378.78 6.00 -1 -5 0 378.30 5.96 1 5 0 380.57 6.03 1 5 0 379.93 6.13 1 5 0 378.05 5.97 1 5 0 377.65 5.96 1 5 0 381.28 5.94 1 5 0 368.89 6.02 -2 -5 0 0.32 0.12 -2 -5 0 0.39 0.15 -2 -5 0 0.32 0.16 -2 -5 0 0.68 0.23 -2 -5 0 0.47 0.13 -2 -5 0 0.38 0.14 2 5 0 0.44 0.14 2 5 0 0.44 0.17 2 5 0 0.35 0.21 2 5 0 0.39 0.14 2 5 0 0.53 0.15 -3 -5 0 42.04 0.90 -3 -5 0 41.96 0.84 -3 -5 0 43.46 1.02 -3 -5 0 40.17 0.85 -3 -5 0 41.05 0.87 -3 -5 0 40.92 0.92 3 5 0 42.31 0.85 3 5 0 39.87 0.91 3 5 0 40.29 0.98 3 5 0 40.02 0.89 3 5 0 41.06 0.88 -4 -5 0 -0.03 0.18 -4 -5 0 0.29 0.19 -4 -5 0 0.18 0.24 -4 -5 0 0.13 0.23 -4 -5 0 0.28 0.16 -4 -5 0 0.07 0.16 4 5 0 0.05 0.16 4 5 0 0.24 0.19 4 5 0 0.46 0.24 4 5 0 0.39 0.19 4 5 0 0.15 0.16 4 5 0 0.11 0.19 -5 -5 0 50.84 1.22 -5 -5 0 51.65 1.15 -5 -5 0 50.63 1.09 -5 -5 0 50.38 1.10 -5 -5 0 51.20 1.07 -5 -5 0 49.10 1.18 5 5 0 52.01 1.18 5 5 0 49.86 1.07 5 5 0 50.15 1.12 5 5 0 50.55 1.13 5 5 0 49.54 1.18 5 5 0 50.42 1.04 -6 -5 0 1.68 0.33 -6 -5 0 1.46 0.28 -6 -5 0 1.68 0.36 -6 -5 0 1.00 0.28 -6 -5 0 1.33 0.34 -6 -5 0 0.98 0.26 6 5 0 1.11 0.32 6 5 0 0.92 0.29 6 5 0 1.15 0.28 6 5 0 1.29 0.23 6 5 0 1.01 0.28 6 5 0 1.34 0.25 -7 -5 0 71.25 1.54 -7 -5 0 71.67 1.55 -7 -5 0 73.15 1.68 -7 -5 0 72.41 1.55 -7 -5 0 71.96 1.63 7 5 0 71.23 1.46 7 5 0 71.67 1.59 7 5 0 71.86 1.50 7 5 0 72.84 1.59 7 5 0 72.64 1.67 7 5 0 73.57 1.60 -8 -5 0 9.96 0.74 -8 -5 0 10.53 0.68 -8 -5 0 10.78 0.76 -8 -5 0 9.99 0.64 -8 -5 0 11.01 0.70 -8 -5 0 9.31 0.73 8 5 0 10.51 0.56 8 5 0 9.98 0.74 8 5 0 10.20 0.62 8 5 0 11.44 0.72 8 5 0 10.14 0.76 -9 -5 0 27.76 1.10 -9 -5 0 27.11 1.05 -9 -5 0 27.04 1.15 -9 -5 0 27.96 1.05 -9 -5 0 27.72 1.01 9 5 0 25.49 1.14 9 5 0 28.22 0.97 9 5 0 27.84 0.89 9 5 0 28.79 1.06 9 5 0 26.67 1.72 9 5 0 27.77 1.01 -10 -5 0 0.55 0.52 -10 -5 0 1.33 0.47 -10 -5 0 1.34 0.51 -10 -5 0 0.45 0.50 -10 -5 0 1.06 0.56 10 5 0 1.19 0.42 10 5 0 1.15 0.60 10 5 0 0.44 0.48 10 5 0 1.84 0.66 10 5 0 1.57 0.38 10 5 0 1.15 0.55 -11 -5 0 5.45 0.69 -11 -5 0 5.17 0.77 -11 -5 0 5.11 1.11 -11 -5 0 5.49 0.67 -11 -5 0 7.00 1.28 11 5 0 6.09 0.63 11 5 0 6.85 0.90 11 5 0 5.70 0.57 11 5 0 5.32 0.71 -12 -5 0 12.80 1.30 -12 -5 0 10.85 1.08 -12 -5 0 9.51 1.01 -12 -5 0 12.56 1.12 12 5 0 13.80 1.54 12 5 0 10.29 0.93 12 5 0 10.80 0.99 12 5 0 10.73 1.27 -13 -5 0 13.84 1.34 -13 -5 0 12.92 1.59 -13 -5 0 12.72 1.22 13 5 0 10.82 1.42 13 5 0 12.53 1.21 13 5 0 10.87 1.08 13 5 0 10.80 1.09 12 -6 0 1.84 0.73 12 -6 0 0.94 0.44 -12 6 0 1.04 0.52 -12 6 0 1.49 0.88 11 -6 0 7.67 0.83 11 -6 0 7.33 0.69 11 -6 0 8.53 0.93 11 -6 0 8.34 0.86 -11 6 0 8.89 0.71 -11 6 0 9.64 1.00 -11 6 0 8.83 0.98 10 -6 0 -0.86 0.44 10 -6 0 0.26 0.62 10 -6 0 -0.66 0.30 10 -6 0 0.85 0.42 10 -6 0 -0.25 0.48 -10 6 0 -0.01 0.46 -10 6 0 -0.23 0.53 -10 6 0 -0.30 0.33 9 -6 0 14.51 0.97 9 -6 0 12.58 0.80 9 -6 0 13.79 0.90 9 -6 0 13.35 0.69 9 -6 0 11.77 0.84 9 -6 0 13.15 0.62 -9 6 0 14.88 0.94 -9 6 0 15.19 0.78 -9 6 0 13.31 0.61 8 -6 0 0.33 0.28 8 -6 0 0.31 0.33 8 -6 0 0.12 0.38 8 -6 0 -0.22 0.40 8 -6 0 -0.46 0.31 8 -6 0 -0.21 0.28 -8 6 0 -0.55 0.38 -8 6 0 0.62 0.32 -8 6 0 0.14 0.24 7 -6 0 0.51 0.24 7 -6 0 0.81 0.37 7 -6 0 1.35 0.26 7 -6 0 1.61 0.32 7 -6 0 0.98 0.29 7 -6 0 0.74 0.22 7 -6 0 0.85 0.22 7 -6 0 0.56 0.34 -7 6 0 0.67 0.36 -7 6 0 0.98 0.30 -7 6 0 0.79 0.23 6 -6 0 26.03 0.63 6 -6 0 25.06 0.69 6 -6 0 25.41 0.72 6 -6 0 24.59 0.89 6 -6 0 24.11 0.66 6 -6 0 23.54 0.67 -6 6 0 25.13 0.60 -6 6 0 25.70 0.86 -6 6 0 25.25 0.69 5 -6 0 1.11 0.31 5 -6 0 1.63 0.22 5 -6 0 1.27 0.25 5 -6 0 1.28 0.22 5 -6 0 1.51 0.31 5 -6 0 1.43 0.24 5 -6 0 1.62 0.20 -5 6 0 1.28 0.21 -5 6 0 1.32 0.17 -5 6 0 1.79 0.31 4 -6 0 0.17 0.12 4 -6 0 0.20 0.18 4 -6 0 0.13 0.23 4 -6 0 0.34 0.15 4 -6 0 0.12 0.19 4 -6 0 -0.01 0.15 4 -6 0 0.13 0.21 4 -6 0 0.34 0.29 -4 6 0 -0.20 0.20 3 -6 0 8.29 0.42 3 -6 0 8.59 0.41 3 -6 0 8.06 0.50 3 -6 0 8.08 0.30 2 -6 0 0.17 0.11 2 -6 0 0.05 0.18 2 -6 0 0.29 0.20 2 -6 0 0.10 0.20 1 -6 0 46.61 0.82 1 -6 0 45.85 0.95 1 -6 0 46.70 1.05 1 -6 0 47.27 0.82 1 -6 0 46.88 1.01 1 -6 0 46.52 0.83 -1 6 0 46.30 0.83 -1 6 0 46.67 0.81 -1 6 0 47.49 1.06 0 -6 0 3.41 0.21 0 -6 0 3.66 0.23 0 -6 0 3.44 0.30 0 -6 0 3.40 0.39 0 -6 0 3.88 0.21 0 -6 0 3.80 0.29 0 6 0 3.79 0.23 0 6 0 3.55 0.22 0 6 0 4.08 0.35 0 6 0 3.58 0.22 -1 -6 0 9.83 0.32 -1 -6 0 9.42 0.37 -1 -6 0 9.66 0.34 -1 -6 0 8.86 0.37 -1 -6 0 9.56 0.50 -1 -6 0 9.41 0.35 1 6 0 9.48 0.41 1 6 0 9.58 0.41 1 6 0 9.33 0.34 1 6 0 9.82 0.32 1 6 0 9.73 0.35 1 6 0 9.18 0.48 -2 -6 0 44.68 0.90 -2 -6 0 43.44 0.87 -2 -6 0 43.07 1.08 -2 -6 0 44.65 0.91 -2 -6 0 45.36 0.90 -2 -6 0 45.12 0.95 2 6 0 44.37 1.06 2 6 0 44.96 0.93 2 6 0 44.07 0.90 2 6 0 43.98 0.91 2 6 0 45.09 0.96 2 6 0 43.09 0.86 -3 -6 0 22.15 0.61 -3 -6 0 21.95 0.57 -3 -6 0 21.57 0.56 -3 -6 0 21.74 0.75 -3 -6 0 21.68 0.59 -3 -6 0 21.85 0.65 3 6 0 20.99 0.58 3 6 0 22.34 0.73 3 6 0 22.33 0.62 3 6 0 21.40 0.63 -4 -6 0 0.01 0.18 -4 -6 0 -0.14 0.18 -4 -6 0 0.09 0.25 -4 -6 0 0.14 0.22 -4 -6 0 0.07 0.17 -4 -6 0 0.11 0.17 4 6 0 0.16 0.16 4 6 0 -0.22 0.18 4 6 0 -0.07 0.16 4 6 0 -0.05 0.25 4 6 0 0.20 0.21 4 6 0 0.18 0.19 -5 -6 0 0.42 0.22 -5 -6 0 0.44 0.24 -5 -6 0 0.01 0.24 -5 -6 0 0.27 0.18 -5 -6 0 -0.04 0.27 -5 -6 0 0.20 0.31 5 6 0 0.35 0.19 5 6 0 0.51 0.30 5 6 0 0.36 0.25 5 6 0 0.11 0.25 5 6 0 -0.19 0.22 -6 -6 0 9.66 0.63 -6 -6 0 10.71 0.55 -6 -6 0 9.74 0.56 -6 -6 0 10.19 0.62 -6 -6 0 9.58 0.67 -6 -6 0 10.05 0.54 6 6 0 10.58 0.49 6 6 0 9.52 0.60 6 6 0 9.59 0.58 6 6 0 9.69 0.52 6 6 0 10.44 0.62 -7 -6 0 48.13 1.17 -7 -6 0 48.96 1.27 -7 -6 0 47.66 1.32 -7 -6 0 46.47 1.18 -7 -6 0 46.72 1.31 -7 -6 0 47.25 1.19 7 6 0 46.95 1.09 7 6 0 48.07 1.29 7 6 0 47.37 1.14 7 6 0 46.05 1.21 7 6 0 46.03 1.27 7 6 0 47.43 1.24 -8 -6 0 0.16 0.41 -8 -6 0 0.78 0.36 -8 -6 0 0.42 0.44 -8 -6 0 0.29 0.41 -8 -6 0 0.26 0.36 -8 -6 0 0.03 0.31 8 6 0 0.59 0.43 8 6 0 0.00 0.37 8 6 0 0.18 0.33 8 6 0 0.78 0.29 8 6 0 0.25 0.39 8 6 0 0.87 0.39 -9 -6 0 37.35 1.42 -9 -6 0 36.96 1.23 -9 -6 0 37.74 1.18 -9 -6 0 38.47 1.36 -9 -6 0 38.00 1.23 -9 -6 0 37.64 1.29 9 6 0 36.00 1.22 9 6 0 36.18 1.32 9 6 0 39.81 1.31 9 6 0 38.77 1.13 9 6 0 37.98 1.26 9 6 0 37.87 1.07 -10 -6 0 2.87 0.69 -10 -6 0 2.61 0.71 -10 -6 0 1.56 0.56 -10 -6 0 2.82 0.66 -10 -6 0 2.60 0.56 10 6 0 2.14 0.60 10 6 0 2.88 0.45 10 6 0 3.49 0.74 10 6 0 2.76 0.48 10 6 0 1.93 0.56 10 6 0 2.59 0.68 -11 -6 0 26.42 1.26 -11 -6 0 25.97 1.45 -11 -6 0 26.92 1.44 -11 -6 0 27.38 1.25 11 6 0 24.45 1.42 11 6 0 28.14 1.36 11 6 0 27.58 1.16 11 6 0 26.81 1.08 -12 -6 0 0.96 0.68 -12 -6 0 -0.06 0.73 -12 -6 0 1.13 0.88 12 6 0 0.88 0.85 12 6 0 -1.04 0.71 12 6 0 -0.48 0.51 12 6 0 0.06 0.49 -13 -6 0 3.09 0.84 -13 -6 0 3.42 1.04 -13 -6 0 6.66 0.90 13 6 0 2.66 0.98 13 6 0 3.49 0.69 13 6 0 5.07 1.24 13 6 0 3.83 0.83 12 -7 0 8.70 0.84 12 -7 0 7.35 0.99 -12 7 0 8.57 1.03 -12 7 0 8.07 0.83 11 -7 0 0.54 0.40 11 -7 0 -0.43 0.61 11 -7 0 0.43 0.52 11 -7 0 -0.50 0.63 -11 7 0 0.05 0.41 -11 7 0 0.46 0.75 -11 7 0 -0.26 0.56 10 -7 0 6.29 0.67 10 -7 0 6.43 0.84 10 -7 0 6.28 0.72 10 -7 0 6.24 0.70 10 -7 0 6.78 0.59 -10 7 0 7.19 0.66 -10 7 0 7.14 0.59 -10 7 0 6.66 0.81 9 -7 0 11.25 0.65 9 -7 0 9.45 0.79 9 -7 0 10.63 0.97 9 -7 0 9.71 0.59 9 -7 0 10.72 0.81 9 -7 0 12.30 0.99 -9 7 0 11.82 0.94 -9 7 0 11.57 0.75 -9 7 0 10.42 0.58 8 -7 0 29.37 0.77 8 -7 0 29.81 0.76 8 -7 0 29.25 0.96 8 -7 0 30.38 0.84 8 -7 0 30.24 0.94 8 -7 0 30.58 1.15 8 -7 0 31.17 0.80 8 -7 0 33.30 1.17 -8 7 0 30.91 0.76 -8 7 0 30.12 1.11 -8 7 0 30.80 0.90 7 -7 0 5.69 0.39 7 -7 0 5.18 0.50 7 -7 0 5.20 0.46 7 -7 0 4.65 0.52 7 -7 0 5.29 0.43 7 -7 0 4.40 0.48 7 -7 0 5.66 0.57 7 -7 0 5.91 0.53 -7 7 0 5.82 0.50 -7 7 0 4.81 0.37 -7 7 0 4.89 0.54 6 -7 0 0.94 0.25 6 -7 0 0.96 0.27 6 -7 0 1.31 0.28 6 -7 0 0.58 0.35 6 -7 0 1.09 0.20 6 -7 0 0.94 0.26 6 -7 0 1.08 0.34 -6 7 0 0.56 0.33 -6 7 0 1.08 0.19 -6 7 0 1.17 0.24 5 -7 0 2.41 0.31 5 -7 0 1.76 0.36 5 -7 0 2.15 0.23 5 -7 0 1.71 0.29 5 -7 0 2.32 0.35 5 -7 0 2.15 0.26 5 -7 0 2.41 0.26 5 -7 0 2.53 0.46 4 -7 0 66.97 1.37 4 -7 0 65.09 1.35 4 -7 0 65.22 1.21 4 -7 0 65.13 1.48 4 -7 0 66.66 1.51 4 -7 0 66.62 1.39 3 -7 0 11.05 0.35 3 -7 0 10.84 0.49 3 -7 0 10.52 0.51 3 -7 0 10.91 0.60 2 -7 0 13.25 0.34 2 -7 0 12.99 0.56 2 -7 0 13.34 0.49 2 -7 0 13.11 0.49 2 -7 0 13.42 0.57 1 -7 0 49.20 1.11 1 -7 0 52.60 1.20 1 -7 0 52.98 0.94 1 -7 0 52.77 0.92 1 -7 0 51.45 1.07 1 -7 0 52.04 0.92 -1 7 0 51.21 1.18 -1 7 0 51.87 0.93 -1 7 0 52.62 0.90 0 -7 0 57.13 1.15 0 -7 0 55.31 1.28 0 -7 0 56.13 1.02 0 -7 0 55.12 1.00 0 -7 0 56.17 1.12 0 -7 0 56.73 1.03 0 7 0 55.93 1.03 0 7 0 55.68 0.99 0 7 0 56.04 1.22 0 7 0 55.65 1.01 -1 -7 0 76.20 1.62 -1 -7 0 75.32 1.42 -1 -7 0 76.35 1.36 -1 -7 0 77.22 1.44 -1 -7 0 77.63 1.38 1 7 0 76.17 1.46 1 7 0 75.54 1.49 1 7 0 76.70 1.34 1 7 0 76.77 1.59 1 7 0 75.07 1.37 1 7 0 75.26 1.36 -2 -7 0 7.61 0.37 -2 -7 0 7.50 0.37 -2 -7 0 7.43 0.33 -2 -7 0 7.85 0.40 -2 -7 0 7.96 0.37 -2 -7 0 7.37 0.52 2 7 0 7.84 0.38 2 7 0 7.53 0.38 2 7 0 7.56 0.52 2 7 0 7.22 0.40 2 7 0 7.65 0.43 2 7 0 7.61 0.34 -3 -7 0 73.78 1.64 -3 -7 0 73.64 1.42 -3 -7 0 74.73 1.40 -3 -7 0 75.01 1.40 -3 -7 0 75.28 1.45 -3 -7 0 74.50 1.49 3 7 0 73.11 1.44 3 7 0 74.01 1.39 3 7 0 73.31 1.44 3 7 0 74.77 1.50 3 7 0 75.46 1.62 -4 -7 0 36.13 0.88 -4 -7 0 36.55 0.85 -4 -7 0 36.98 0.85 -4 -7 0 37.31 1.08 -4 -7 0 37.91 0.93 -4 -7 0 36.96 0.96 4 7 0 36.76 0.92 4 7 0 31.05 1.16 4 7 0 36.35 0.90 4 7 0 36.12 0.86 4 7 0 37.36 0.96 -5 -7 0 77.00 1.63 -5 -7 0 79.12 1.51 -5 -7 0 72.26 1.72 -5 -7 0 76.04 1.51 -5 -7 0 78.30 1.75 -5 -7 0 69.10 1.66 5 7 0 76.82 1.70 5 7 0 77.27 1.50 5 7 0 75.22 1.49 5 7 0 74.97 1.57 5 7 0 75.93 1.56 -6 -7 0 2.61 0.39 -6 -7 0 4.20 0.46 -6 -7 0 3.63 0.48 -6 -7 0 3.40 0.36 -6 -7 0 3.32 0.36 -6 -7 0 3.76 0.46 6 7 0 3.41 0.38 6 7 0 3.47 0.45 6 7 0 2.68 0.36 6 7 0 4.16 0.44 6 7 0 3.60 0.48 6 7 0 3.10 0.34 -7 -7 0 2.31 0.42 -7 -7 0 1.87 0.41 -7 -7 0 2.30 0.38 -7 -7 0 3.48 0.50 -7 -7 0 3.00 0.50 -7 -7 0 2.43 0.39 7 7 0 2.85 0.44 7 7 0 2.84 0.47 7 7 0 2.40 0.32 7 7 0 2.75 0.45 7 7 0 3.17 0.48 7 7 0 2.72 0.35 -8 -7 0 23.72 1.04 -8 -7 0 24.67 1.08 -8 -7 0 23.66 0.92 -8 -7 0 22.37 0.91 -8 -7 0 23.42 0.93 -8 -7 0 24.17 1.04 8 7 0 23.52 1.03 8 7 0 24.20 1.01 8 7 0 23.39 0.86 8 7 0 20.22 0.98 8 7 0 23.05 0.80 8 7 0 22.60 0.99 -9 -7 0 10.91 0.96 -9 -7 0 12.96 0.99 -9 -7 0 10.01 0.97 -9 -7 0 11.73 0.85 -9 -7 0 11.86 0.87 -9 -7 0 7.47 0.92 9 7 0 10.98 0.92 9 7 0 11.93 0.96 9 7 0 10.19 0.98 9 7 0 10.35 0.73 9 7 0 13.05 0.93 -10 -7 0 8.92 0.86 -10 -7 0 8.45 0.90 -10 -7 0 6.61 0.75 -10 -7 0 9.51 0.94 -10 -7 0 7.99 0.76 10 7 0 9.30 1.02 10 7 0 6.36 0.71 10 7 0 8.49 0.74 10 7 0 7.74 0.89 10 7 0 8.46 0.81 -11 -7 0 2.80 0.83 -11 -7 0 3.33 0.72 -11 -7 0 2.15 0.74 -11 -7 0 2.74 0.63 11 7 0 2.24 0.55 11 7 0 3.43 0.74 11 7 0 2.37 0.63 11 7 0 4.71 0.88 -12 -7 0 13.12 1.31 -12 -7 0 10.13 1.22 -12 -7 0 7.58 0.89 12 7 0 12.63 1.37 12 7 0 9.46 0.91 12 7 0 8.49 0.99 12 7 0 7.86 1.19 -13 -7 0 2.58 1.02 -13 -7 0 0.78 0.84 -13 -7 0 -0.23 0.91 13 7 0 0.54 0.68 13 7 0 0.86 0.93 13 7 0 -1.10 1.15 11 -8 0 2.34 0.69 11 -8 0 1.96 0.69 11 -8 0 2.38 0.43 -11 8 0 1.86 0.43 -11 8 0 2.28 0.81 -11 8 0 2.63 0.63 10 -8 0 8.48 0.60 10 -8 0 9.21 0.97 10 -8 0 7.75 0.78 10 -8 0 8.75 1.05 10 -8 0 10.09 1.25 -10 8 0 9.38 1.12 -10 8 0 7.84 0.60 -10 8 0 9.32 0.85 9 -8 0 16.69 1.07 9 -8 0 16.09 0.88 9 -8 0 16.61 1.15 9 -8 0 15.93 0.66 9 -8 0 14.67 0.71 -9 8 0 16.35 1.24 -9 8 0 16.04 0.61 -9 8 0 15.94 0.81 8 -8 0 8.51 0.88 8 -8 0 9.90 0.52 8 -8 0 12.00 0.92 8 -8 0 9.84 0.55 8 -8 0 8.63 0.61 8 -8 0 9.54 0.69 8 -8 0 10.09 0.58 8 -8 0 9.43 0.66 -8 8 0 9.94 0.61 -8 8 0 9.36 0.45 -8 8 0 9.83 0.85 7 -8 0 31.63 0.95 7 -8 0 35.82 1.18 7 -8 0 34.55 0.87 7 -8 0 35.14 0.94 7 -8 0 34.91 0.93 7 -8 0 35.07 1.34 7 -8 0 35.84 0.96 7 -8 0 35.21 0.95 -7 8 0 36.24 1.17 6 -8 0 1.86 0.33 6 -8 0 2.10 0.30 6 -8 0 1.09 0.40 6 -8 0 1.77 0.45 6 -8 0 1.73 0.35 6 -8 0 2.12 0.52 5 -8 0 170.71 3.04 5 -8 0 173.66 3.22 5 -8 0 171.13 3.24 5 -8 0 168.59 3.01 5 -8 0 169.88 2.86 5 -8 0 170.63 3.09 4 -8 0 5.80 0.51 4 -8 0 6.19 0.52 4 -8 0 6.28 0.34 4 -8 0 5.89 0.62 4 -8 0 5.71 0.49 3 -8 0 23.01 0.78 3 -8 0 24.01 0.84 3 -8 0 24.06 0.73 2 -8 0 1.10 0.25 2 -8 0 1.21 0.31 2 -8 0 1.09 0.35 2 -8 0 1.12 0.14 2 -8 0 0.78 0.24 1 -8 0 323.09 5.49 1 -8 0 325.33 5.31 1 -8 0 329.48 5.37 1 -8 0 330.32 5.16 1 -8 0 323.60 5.13 -1 8 0 325.81 5.46 -1 8 0 325.41 5.12 -1 8 0 323.95 5.14 0 -8 0 37.55 0.78 0 -8 0 37.53 0.75 0 -8 0 36.53 0.89 0 -8 0 38.66 0.88 0 -8 0 38.56 1.06 0 8 0 36.62 0.75 0 8 0 38.07 0.99 0 8 0 37.63 0.77 -1 -8 0 93.05 1.72 -1 -8 0 93.02 1.61 -1 -8 0 94.05 1.71 -1 -8 0 93.92 1.94 -1 -8 0 91.63 1.63 -1 -8 0 90.33 1.68 1 8 0 93.58 1.61 1 8 0 89.78 1.79 1 8 0 89.43 1.64 1 8 0 91.92 1.74 1 8 0 92.43 1.63 -2 -8 0 30.09 0.78 -2 -8 0 29.73 0.70 -2 -8 0 30.21 0.75 -2 -8 0 30.23 0.96 -2 -8 0 29.68 0.73 -2 -8 0 30.59 0.75 2 8 0 30.41 0.74 2 8 0 30.02 0.94 2 8 0 30.50 0.70 2 8 0 30.13 0.81 2 8 0 29.67 0.81 2 8 0 27.83 0.78 -3 -8 0 144.60 2.77 -3 -8 0 141.96 2.49 -3 -8 0 146.01 2.52 -3 -8 0 144.50 2.47 -3 -8 0 142.32 2.48 -3 -8 0 142.47 2.56 3 8 0 140.33 2.72 3 8 0 137.95 2.49 3 8 0 142.87 2.58 3 8 0 142.51 2.51 3 8 0 141.62 2.54 3 8 0 141.57 2.45 -4 -8 0 78.95 1.58 -4 -8 0 76.19 1.53 -4 -8 0 78.45 1.63 -4 -8 0 75.39 1.78 -4 -8 0 76.28 1.50 -4 -8 0 77.72 1.50 4 8 0 70.22 1.61 4 8 0 79.57 1.76 4 8 0 77.01 1.63 4 8 0 78.40 1.57 4 8 0 78.50 1.55 -5 -8 0 2.53 0.36 -5 -8 0 2.55 0.39 -5 -8 0 3.14 0.35 -5 -8 0 2.92 0.47 -5 -8 0 1.87 0.35 -5 -8 0 2.22 0.34 5 8 0 2.12 0.32 5 8 0 2.35 0.35 5 8 0 1.85 0.28 5 8 0 2.78 0.38 5 8 0 2.47 0.39 5 8 0 2.79 0.45 -6 -8 0 55.35 1.23 -6 -8 0 53.03 1.37 -6 -8 0 51.52 1.24 -6 -8 0 54.15 1.35 -6 -8 0 51.53 1.49 -6 -8 0 53.65 1.28 6 8 0 52.02 1.21 6 8 0 51.02 1.30 6 8 0 53.29 1.46 6 8 0 49.30 1.26 6 8 0 52.86 1.32 6 8 0 54.11 1.38 -7 -8 0 25.18 0.87 -7 -8 0 24.30 0.90 -7 -8 0 24.29 1.00 -7 -8 0 24.95 0.91 -7 -8 0 23.13 1.08 -7 -8 0 23.99 0.99 7 8 0 23.77 1.01 7 8 0 24.04 0.85 7 8 0 23.98 0.96 7 8 0 23.72 0.94 7 8 0 23.32 0.80 7 8 0 25.05 1.08 -8 -8 0 8.40 0.73 -8 -8 0 9.27 0.78 -8 -8 0 8.51 0.88 -8 -8 0 9.11 0.86 -8 -8 0 9.67 0.93 -8 -8 0 10.81 0.76 8 8 0 8.44 0.63 8 8 0 7.84 0.89 8 8 0 8.80 0.83 8 8 0 10.31 0.89 8 8 0 8.72 0.68 8 8 0 9.16 0.83 -9 -8 0 0.69 0.49 -9 -8 0 1.23 0.51 -9 -8 0 1.67 0.54 -9 -8 0 0.98 0.48 -9 -8 0 -0.41 0.57 -9 -8 0 0.51 0.56 9 8 0 0.35 0.52 9 8 0 0.02 0.41 9 8 0 0.07 0.37 9 8 0 1.01 0.54 9 8 0 0.30 0.57 9 8 0 0.65 0.59 -10 -8 0 0.67 0.67 -10 -8 0 0.70 0.62 -10 -8 0 1.10 0.54 -10 -8 0 0.64 0.64 -10 -8 0 0.81 0.63 10 8 0 0.71 0.44 10 8 0 1.62 0.65 10 8 0 0.71 0.71 10 8 0 -0.05 0.46 -11 -8 0 12.16 1.17 -11 -8 0 14.03 1.42 -11 -8 0 14.00 1.36 -11 -8 0 14.41 1.28 11 8 0 14.84 1.44 11 8 0 13.14 1.02 11 8 0 11.95 1.03 11 8 0 12.74 0.97 -12 -8 0 3.47 0.85 -12 -8 0 2.74 0.94 -12 -8 0 2.23 0.87 -12 -8 0 3.05 0.91 12 8 0 1.37 1.40 12 8 0 3.47 1.17 12 8 0 4.11 0.69 12 8 0 3.82 0.71 11 -9 0 1.65 0.77 11 -9 0 0.83 0.43 -11 9 0 1.11 0.85 10 -9 0 0.95 0.49 10 -9 0 1.50 0.60 10 -9 0 1.36 0.36 10 -9 0 2.07 0.74 10 -9 0 2.31 0.83 -10 9 0 0.07 0.70 9 -9 0 4.39 0.53 9 -9 0 5.85 0.81 9 -9 0 2.97 0.53 9 -9 0 3.98 0.43 9 -9 0 3.08 0.67 8 -9 0 43.12 1.17 8 -9 0 41.48 1.14 8 -9 0 44.21 1.50 8 -9 0 46.10 2.01 8 -9 0 41.92 0.98 8 -9 0 40.48 1.10 8 -9 0 43.79 1.45 7 -9 0 6.25 0.56 7 -9 0 7.32 0.82 7 -9 0 6.24 0.66 7 -9 0 5.90 0.42 7 -9 0 6.63 0.66 7 -9 0 5.14 0.62 7 -9 0 7.07 0.80 6 -9 0 33.08 1.09 6 -9 0 32.46 1.27 6 -9 0 32.68 0.99 6 -9 0 33.93 1.02 6 -9 0 33.51 0.84 6 -9 0 33.74 1.19 5 -9 0 5.65 0.61 5 -9 0 5.32 0.40 5 -9 0 5.21 0.60 5 -9 0 5.17 0.60 5 -9 0 5.75 0.60 4 -9 0 79.29 1.65 4 -9 0 78.00 1.40 4 -9 0 79.56 1.73 4 -9 0 80.34 1.68 4 -9 0 79.31 1.80 3 -9 0 4.13 0.48 3 -9 0 3.72 0.44 3 -9 0 4.63 0.47 3 -9 0 4.91 0.48 2 -9 0 0.84 0.15 2 -9 0 1.14 0.28 2 -9 0 0.77 0.27 2 -9 0 0.18 0.30 2 -9 0 0.96 0.31 1 -9 0 17.05 0.44 1 -9 0 15.86 0.47 1 -9 0 16.69 0.68 1 -9 0 17.23 0.78 1 -9 0 17.19 0.43 1 -9 0 16.33 0.60 -1 9 0 15.05 0.73 -1 9 0 16.73 0.41 0 -9 0 304.26 5.03 0 -9 0 307.77 4.87 0 -9 0 305.47 5.25 0 -9 0 303.94 5.00 0 -9 0 304.86 4.87 0 -9 0 305.62 4.85 0 9 0 300.83 5.14 0 9 0 304.02 4.85 0 9 0 298.26 4.86 -1 -9 0 17.21 0.81 -1 -9 0 17.19 0.59 -1 -9 0 16.77 0.50 -1 -9 0 16.53 0.60 -1 -9 0 16.65 0.53 -1 -9 0 16.47 0.53 1 9 0 16.84 0.63 1 9 0 16.74 0.52 1 9 0 17.64 0.50 1 9 0 16.85 0.70 1 9 0 16.49 0.52 -2 -9 0 117.39 2.19 -2 -9 0 125.12 2.23 -2 -9 0 125.13 2.21 -2 -9 0 122.84 2.19 -2 -9 0 125.63 2.52 -2 -9 0 124.27 2.27 2 9 0 126.44 2.30 2 9 0 123.43 2.20 2 9 0 123.78 2.19 2 9 0 126.06 2.15 2 9 0 122.62 2.33 -3 -9 0 99.16 1.85 -3 -9 0 100.63 1.87 -3 -9 0 101.10 1.96 -3 -9 0 99.82 2.18 -3 -9 0 103.53 1.91 -3 -9 0 100.57 1.88 3 9 0 99.01 1.83 3 9 0 100.21 1.88 3 9 0 98.99 1.95 3 9 0 101.09 1.98 3 9 0 99.29 1.89 3 9 0 100.65 2.14 -4 -9 0 139.28 2.46 -4 -9 0 139.18 2.53 -4 -9 0 135.99 2.45 -4 -9 0 137.97 2.59 -4 -9 0 136.96 2.80 -4 -9 0 134.32 2.48 4 9 0 140.01 2.52 4 9 0 135.23 2.52 4 9 0 138.28 2.75 4 9 0 134.12 2.43 -5 -9 0 -0.30 0.34 -5 -9 0 0.20 0.28 -5 -9 0 -0.09 0.29 -5 -9 0 -0.10 0.35 -5 -9 0 0.36 0.27 -5 -9 0 0.09 0.38 5 9 0 0.23 0.27 5 9 0 0.59 0.33 5 9 0 -0.61 0.29 5 9 0 0.16 0.41 5 9 0 -0.06 0.38 -6 -9 0 10.03 0.77 -6 -9 0 9.36 0.87 -6 -9 0 9.18 0.61 -6 -9 0 9.97 0.75 -6 -9 0 10.08 0.65 6 9 0 8.75 0.71 6 9 0 10.02 0.90 6 9 0 10.38 0.63 6 9 0 10.03 0.80 6 9 0 10.06 0.61 6 9 0 10.15 0.70 -7 -9 0 0.11 0.43 -7 -9 0 0.22 0.43 -7 -9 0 0.07 0.45 -7 -9 0 0.12 0.37 -7 -9 0 -0.07 0.37 -7 -9 0 -0.69 0.33 7 9 0 -0.17 0.30 7 9 0 0.00 0.45 7 9 0 -0.23 0.41 7 9 0 -0.58 0.32 7 9 0 -0.04 0.43 7 9 0 -0.27 0.47 -8 -9 0 35.72 1.39 -8 -9 0 34.14 1.14 -8 -9 0 31.77 1.39 -8 -9 0 34.02 1.29 -8 -9 0 35.30 1.20 -8 -9 0 33.33 1.18 8 9 0 32.38 1.22 8 9 0 34.99 1.10 8 9 0 34.38 1.24 8 9 0 32.14 1.29 8 9 0 34.87 1.36 -9 -9 0 7.90 0.88 -9 -9 0 8.71 0.99 -9 -9 0 6.49 0.71 -9 -9 0 6.79 0.76 -9 -9 0 7.11 0.68 -9 -9 0 5.28 1.36 9 9 0 7.02 0.71 9 9 0 6.44 0.85 9 9 0 6.63 0.73 9 9 0 7.83 0.82 9 9 0 8.88 1.03 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0.38 4 -10 0 8.60 0.63 4 -10 0 8.15 0.77 4 -10 0 8.66 0.65 4 -10 0 7.32 0.71 4 -10 0 6.53 0.67 3 -10 0 3.87 0.42 3 -10 0 3.45 0.40 3 -10 0 3.46 0.48 3 -10 0 3.53 0.47 3 -10 0 3.22 0.27 2 -10 0 73.73 1.54 2 -10 0 74.19 1.75 2 -10 0 74.24 1.30 2 -10 0 75.23 1.55 2 -10 0 75.77 1.66 1 -10 0 6.52 0.32 1 -10 0 6.96 0.57 1 -10 0 6.49 0.38 1 -10 0 5.95 0.48 1 -10 0 5.84 0.50 1 -10 0 6.96 0.34 1 -10 0 6.37 0.69 -1 10 0 6.55 0.67 0 -10 0 2.82 0.34 0 -10 0 3.37 0.46 0 -10 0 3.43 0.42 0 -10 0 3.64 0.31 0 -10 0 3.29 0.36 0 -10 0 2.96 0.37 0 10 0 3.08 0.34 0 10 0 3.24 0.32 0 10 0 3.56 0.45 -1 -10 0 22.65 0.64 -1 -10 0 22.80 0.74 -1 -10 0 21.18 0.70 -1 -10 0 23.02 0.98 -1 -10 0 22.05 0.60 -1 -10 0 21.64 0.64 1 10 0 20.87 0.62 1 10 0 21.72 0.59 1 10 0 24.50 0.87 1 10 0 21.50 0.62 -2 -10 0 16.52 0.57 -2 -10 0 16.37 0.64 -2 -10 0 16.00 0.60 -2 -10 0 16.71 0.90 -2 -10 0 16.24 0.64 -2 -10 0 16.05 0.60 2 10 0 15.84 0.55 2 10 0 18.05 0.76 2 10 0 15.28 0.60 2 10 0 15.51 0.71 2 10 0 16.64 0.60 -3 -10 0 24.41 0.78 -3 -10 0 23.74 0.81 -3 -10 0 24.74 0.76 -3 -10 0 24.40 0.77 -3 -10 0 22.40 1.03 -3 -10 0 24.71 0.73 3 10 0 24.98 0.77 3 10 0 24.94 0.72 3 10 0 24.32 0.87 3 10 0 25.13 0.87 3 10 0 23.59 0.89 -4 -10 0 0.76 0.35 -4 -10 0 0.71 0.31 -4 -10 0 0.98 0.32 -4 -10 0 0.86 0.37 -4 -10 0 1.42 0.47 -4 -10 0 1.21 0.32 4 10 0 1.18 0.34 4 10 0 0.97 0.40 4 10 0 1.18 0.36 4 10 0 0.63 0.28 4 10 0 0.94 0.34 4 10 0 0.36 0.41 -5 -10 0 45.78 1.20 -5 -10 0 47.06 1.51 -5 -10 0 45.50 1.16 -5 -10 0 45.64 1.24 -5 -10 0 47.28 1.30 -5 -10 0 47.42 1.16 5 10 0 45.11 1.13 5 10 0 46.53 1.21 5 10 0 47.60 1.25 5 10 0 45.12 1.45 5 10 0 48.01 1.34 -6 -10 0 5.71 0.57 -6 -10 0 6.74 0.72 -6 -10 0 6.12 0.74 -6 -10 0 5.58 0.71 -6 -10 0 5.73 0.64 -6 -10 0 5.12 0.61 6 10 0 5.89 0.70 6 10 0 5.77 0.69 6 10 0 5.36 0.55 6 10 0 6.27 0.61 6 10 0 5.67 0.64 -7 -10 0 34.34 1.25 -7 -10 0 34.48 1.13 -7 -10 0 33.90 1.14 -7 -10 0 35.00 1.24 -7 -10 0 32.55 1.07 7 10 0 35.43 1.09 7 10 0 31.85 1.26 7 10 0 35.09 1.19 7 10 0 34.20 1.21 7 10 0 33.39 1.08 7 10 0 32.34 1.36 -8 -10 0 14.73 1.03 -8 -10 0 13.89 1.19 -8 -10 0 15.54 0.99 -8 -10 0 15.75 0.97 -8 -10 0 15.88 0.95 -8 -10 0 16.23 1.13 8 10 0 15.11 1.05 8 10 0 14.58 0.85 8 10 0 14.03 1.56 8 10 0 15.48 1.14 8 10 0 14.48 0.85 -9 -10 0 68.54 1.97 -9 -10 0 71.31 2.05 -9 -10 0 62.43 1.76 -9 -10 0 70.15 2.14 -9 -10 0 70.96 1.85 -9 -10 0 71.92 1.87 9 10 0 71.17 1.73 9 10 0 67.10 2.00 9 10 0 71.84 1.89 9 10 0 69.67 1.96 9 10 0 69.39 1.71 -10 -10 0 3.55 0.93 -10 -10 0 2.19 0.75 -10 -10 0 0.84 0.82 -10 -10 0 1.66 0.69 10 10 0 1.87 0.59 10 10 0 -0.04 0.81 10 10 0 0.74 0.74 10 10 0 2.35 0.57 -11 -10 0 22.95 1.59 -11 -10 0 21.49 1.72 -11 -10 0 23.62 1.50 -11 -10 0 21.00 1.72 11 10 0 16.78 1.60 11 10 0 20.93 1.52 11 10 0 19.60 1.15 9 -11 0 4.88 0.94 9 -11 0 4.39 0.59 9 -11 0 4.35 0.39 9 -11 0 4.07 0.81 8 -11 0 67.81 1.70 8 -11 0 69.39 1.35 8 -11 0 68.80 1.50 8 -11 0 64.70 2.10 8 -11 0 70.90 2.05 8 -11 0 73.42 2.05 7 -11 0 19.93 1.03 7 -11 0 20.24 0.61 7 -11 0 22.09 1.26 7 -11 0 22.17 1.16 7 -11 0 22.30 1.12 6 -11 0 13.19 0.97 6 -11 0 14.46 0.93 6 -11 0 15.14 1.07 6 -11 0 12.90 1.15 6 -11 0 16.44 0.95 5 -11 0 2.70 0.48 5 -11 0 3.55 0.51 5 -11 0 1.71 0.61 5 -11 0 3.14 0.53 5 -11 0 2.25 0.50 5 -11 0 2.71 0.58 4 -11 0 3.04 0.50 4 -11 0 2.46 0.48 4 -11 0 2.87 0.55 4 -11 0 3.12 0.55 4 -11 0 2.77 0.45 3 -11 0 1.13 0.46 3 -11 0 1.34 0.38 3 -11 0 2.13 0.47 3 -11 0 1.84 0.41 2 -11 0 5.33 0.55 2 -11 0 6.62 0.68 2 -11 0 5.76 0.60 2 -11 0 7.20 0.76 2 -11 0 6.13 0.32 1 -11 0 0.60 0.36 1 -11 0 0.88 0.20 1 -11 0 0.90 0.32 1 -11 0 0.94 0.25 1 -11 0 0.98 0.43 1 -11 0 0.94 0.33 0 -11 0 39.97 1.06 0 -11 0 35.74 1.27 0 -11 0 38.55 0.89 0 -11 0 38.73 0.86 0 -11 0 38.38 0.99 0 -11 0 39.48 0.85 0 11 0 38.50 1.20 0 11 0 38.17 0.83 0 11 0 39.17 0.87 -1 -11 0 10.48 0.58 -1 -11 0 9.70 0.46 -1 -11 0 10.17 0.85 -1 -11 0 10.33 0.61 -1 -11 0 10.53 0.53 -1 -11 0 10.88 0.51 1 11 0 9.45 0.46 1 11 0 8.99 0.74 1 11 0 10.78 0.50 1 11 0 9.67 0.51 1 11 0 10.25 0.47 -2 -11 0 0.87 0.47 -2 -11 0 0.99 0.33 -2 -11 0 1.28 0.30 -2 -11 0 1.32 0.27 -2 -11 0 1.04 0.29 -2 -11 0 0.73 0.32 2 11 0 0.71 0.38 2 11 0 1.25 0.39 2 11 0 1.20 0.28 2 11 0 1.46 0.31 2 11 0 1.20 0.29 -3 -11 0 16.62 0.75 -3 -11 0 15.76 0.70 -3 -11 0 15.91 1.01 -3 -11 0 15.81 0.69 -3 -11 0 15.83 0.66 -3 -11 0 16.14 0.70 3 11 0 14.80 0.80 3 11 0 15.16 0.68 3 11 0 15.59 0.68 3 11 0 15.30 0.63 3 11 0 16.79 0.84 -4 -11 0 140.91 3.00 -4 -11 0 134.72 2.57 -4 -11 0 141.21 2.70 -4 -11 0 137.32 2.54 -4 -11 0 139.81 2.56 -4 -11 0 136.08 2.61 4 11 0 142.02 2.61 4 11 0 138.26 2.72 4 11 0 136.52 2.66 4 11 0 136.61 2.51 4 11 0 138.35 2.60 -5 -11 0 14.94 0.76 -5 -11 0 13.66 0.80 -5 -11 0 14.83 1.28 -5 -11 0 14.68 0.72 -5 -11 0 13.37 0.84 -5 -11 0 15.32 0.86 5 11 0 14.98 0.93 5 11 0 14.31 0.81 5 11 0 13.98 0.98 5 11 0 15.83 0.75 -6 -11 0 4.17 0.48 -6 -11 0 3.27 0.53 -6 -11 0 4.24 0.55 -6 -11 0 4.55 0.73 -6 -11 0 4.93 0.59 -6 -11 0 4.00 0.52 6 11 0 3.71 0.51 6 11 0 4.96 0.56 6 11 0 4.00 0.49 6 11 0 4.38 0.55 6 11 0 4.18 0.64 -7 -11 0 0.90 0.59 -7 -11 0 1.81 0.60 -7 -11 0 0.31 0.64 -7 -11 0 0.99 0.53 -7 -11 0 0.49 0.46 -7 -11 0 0.09 0.45 7 11 0 1.08 0.60 7 11 0 -0.23 0.41 7 11 0 1.07 0.52 7 11 0 1.06 0.55 7 11 0 -0.24 0.36 -8 -11 0 51.23 1.63 -8 -11 0 51.07 1.56 -8 -11 0 49.64 1.70 -8 -11 0 51.23 1.88 -8 -11 0 50.54 1.54 -8 -11 0 47.78 1.48 8 11 0 50.97 1.45 8 11 0 47.72 1.53 8 11 0 49.73 1.60 8 11 0 48.53 1.74 8 11 0 51.46 1.60 -9 -11 0 1.41 0.77 -9 -11 0 1.61 0.66 -9 -11 0 1.04 0.83 -9 -11 0 0.50 0.66 -9 -11 0 1.49 0.66 9 11 0 1.09 0.70 9 11 0 0.24 0.54 9 11 0 1.92 0.68 9 11 0 1.65 0.58 -10 -11 0 19.21 1.39 -10 -11 0 19.31 1.47 -10 -11 0 19.99 1.73 10 11 0 17.36 1.16 10 11 0 17.11 1.45 -11 -11 0 2.47 0.97 -11 -11 0 3.24 1.06 11 11 0 1.93 0.94 11 11 0 3.08 0.74 8 -12 0 3.16 0.91 8 -12 0 1.27 0.63 8 -12 0 -0.39 0.71 7 -12 0 21.37 1.29 7 -12 0 19.35 1.17 7 -12 0 20.56 1.34 7 -12 0 19.42 1.29 6 -12 0 -0.82 0.54 6 -12 0 -0.35 0.60 6 -12 0 0.38 0.53 6 -12 0 0.69 0.55 6 -12 0 -0.07 0.67 5 -12 0 31.29 1.15 5 -12 0 31.14 1.26 5 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0 1.34 0.58 -3 -12 0 1.01 0.38 -3 -12 0 1.86 0.38 3 12 0 1.88 0.50 3 12 0 1.98 0.42 3 12 0 1.63 0.39 3 12 0 1.14 0.34 3 12 0 1.79 0.37 3 12 0 2.04 0.49 -4 -12 0 1.83 0.48 -4 -12 0 1.15 0.47 -4 -12 0 0.63 0.42 -4 -12 0 1.00 0.39 -4 -12 0 0.98 0.36 -4 -12 0 1.31 0.63 4 12 0 0.67 0.42 4 12 0 1.49 0.52 4 12 0 0.71 0.36 4 12 0 1.49 0.43 4 12 0 1.30 0.47 -5 -12 0 38.25 1.26 -5 -12 0 38.39 1.15 -5 -12 0 38.98 1.21 -5 -12 0 38.20 1.13 -5 -12 0 37.94 1.57 -5 -12 0 39.99 1.28 5 12 0 40.39 1.24 5 12 0 39.28 1.12 5 12 0 39.57 1.25 5 12 0 39.74 1.36 -6 -12 0 0.57 0.47 -6 -12 0 0.69 0.48 -6 -12 0 1.09 0.52 -6 -12 0 0.52 0.54 -6 -12 0 1.91 0.69 -6 -12 0 0.35 0.50 6 12 0 0.12 0.59 6 12 0 0.08 0.43 6 12 0 0.28 0.47 6 12 0 0.88 0.53 -7 -12 0 1.27 0.60 -7 -12 0 0.44 0.59 -7 -12 0 1.36 0.74 -7 -12 0 2.28 0.60 -7 -12 0 1.38 0.54 -7 -12 0 1.66 0.53 7 12 0 1.09 0.58 7 12 0 1.32 0.70 7 12 0 2.35 0.64 7 12 0 0.77 0.54 7 12 0 2.78 0.55 -8 -12 0 1.42 0.63 -8 -12 0 -0.44 0.59 -8 -12 0 0.56 0.62 -8 -12 0 2.30 0.83 8 12 0 0.51 0.66 8 12 0 1.39 0.61 8 12 0 -0.35 0.48 8 12 0 0.80 0.71 8 12 0 -0.07 0.74 -9 -12 0 6.87 0.87 -9 -12 0 6.84 0.90 -9 -12 0 6.46 1.02 9 12 0 6.59 0.79 9 12 0 6.83 0.82 -10 -12 0 2.26 1.07 -10 -12 0 1.41 0.88 10 12 0 0.30 0.91 10 12 0 1.94 0.72 7 -13 0 3.51 0.90 7 -13 0 3.52 0.77 7 -13 0 4.68 1.11 7 -13 0 4.29 0.80 7 -13 0 4.03 0.87 6 -13 0 0.85 0.64 6 -13 0 1.45 0.62 6 -13 0 0.23 0.69 6 -13 0 0.48 0.67 6 -13 0 0.95 0.78 5 -13 0 3.17 0.61 5 -13 0 3.06 0.66 5 -13 0 5.14 0.78 5 -13 0 3.94 0.72 5 -13 0 4.46 0.82 4 -13 0 32.59 1.20 4 -13 0 32.30 1.38 4 -13 0 32.79 1.15 4 -13 0 31.39 1.68 4 -13 0 31.46 1.40 3 -13 0 8.02 0.77 3 -13 0 8.80 1.03 3 -13 0 9.88 0.88 3 -13 0 9.43 1.01 3 -13 0 8.09 1.14 2 -13 0 14.06 1.37 2 -13 0 14.38 0.98 2 -13 0 14.68 0.50 2 -13 0 13.76 0.87 2 -13 0 13.69 0.80 1 -13 0 4.73 0.48 1 -13 0 4.31 0.64 1 -13 0 5.50 0.60 1 -13 0 4.86 0.71 1 -13 0 4.38 0.41 0 -13 0 8.97 0.87 0 -13 0 7.72 0.56 0 -13 0 7.33 0.64 0 -13 0 7.55 0.49 0 -13 0 6.88 0.61 0 -13 0 7.73 0.77 0 13 0 8.26 0.53 0 13 0 7.90 0.49 -1 -13 0 -0.26 0.40 -1 -13 0 0.56 0.29 -1 -13 0 0.03 0.35 -1 -13 0 -0.37 0.34 -1 -13 0 0.25 0.38 -1 -13 0 -0.65 0.55 1 13 0 1.03 0.84 1 13 0 0.00 0.32 1 13 0 0.01 0.31 -2 -13 0 7.15 0.57 -2 -13 0 6.51 0.67 -2 -13 0 6.29 0.68 -2 -13 0 5.49 0.51 -2 -13 0 6.46 0.71 -2 -13 0 6.06 0.80 2 13 0 5.32 0.48 2 13 0 5.85 0.59 2 13 0 5.61 0.60 2 13 0 6.86 0.60 -3 -13 0 4.69 0.78 -3 -13 0 4.40 0.45 -3 -13 0 4.30 0.52 -3 -13 0 3.38 0.51 -3 -13 0 3.24 0.49 -3 -13 0 4.72 0.57 3 13 0 3.55 0.52 3 13 0 4.21 0.45 3 13 0 3.40 0.46 3 13 0 4.43 0.48 3 13 0 4.68 0.75 3 13 0 4.63 0.63 -4 -13 0 41.54 1.23 -4 -13 0 40.00 1.40 -4 -13 0 42.42 1.30 -4 -13 0 38.71 1.67 -4 -13 0 39.79 1.24 -4 -13 0 40.92 1.26 4 13 0 42.70 1.39 4 13 0 39.67 1.41 4 13 0 42.23 1.25 4 13 0 40.75 1.15 4 13 0 41.91 1.21 -5 -13 0 13.67 1.02 -5 -13 0 14.53 0.92 -5 -13 0 15.34 0.92 -5 -13 0 16.28 1.02 -5 -13 0 18.38 1.39 5 13 0 16.12 1.14 5 13 0 14.99 0.87 5 13 0 15.59 0.97 5 13 0 16.92 1.00 5 13 0 16.38 1.03 -6 -13 0 2.14 0.60 -6 -13 0 3.39 0.81 -6 -13 0 2.81 0.57 -6 -13 0 2.19 0.60 6 13 0 4.21 0.80 6 13 0 3.45 0.59 6 13 0 3.74 0.65 6 13 0 3.57 0.62 6 13 0 2.36 0.65 -7 -13 0 1.07 0.63 -7 -13 0 -0.02 0.81 -7 -13 0 0.68 0.64 -7 -13 0 1.06 0.66 7 13 0 0.31 0.84 7 13 0 1.01 0.54 7 13 0 1.72 0.65 7 13 0 1.01 0.63 -8 -13 0 10.82 1.19 -8 -13 0 9.87 1.06 -8 -13 0 13.20 1.26 8 13 0 12.48 1.17 8 13 0 15.14 1.27 -9 -13 0 1.15 0.76 -9 -13 0 0.86 1.00 9 13 0 0.69 0.72 9 13 0 -0.38 0.84 6 -14 0 -1.20 0.88 6 -14 0 0.31 0.83 6 -14 0 -0.97 0.69 6 -14 0 0.81 0.75 5 -14 0 4.18 0.81 5 -14 0 4.11 0.77 5 -14 0 3.93 0.78 5 -14 0 4.42 0.96 5 -14 0 4.84 0.69 4 -14 0 1.06 0.59 4 -14 0 1.57 0.65 4 -14 0 3.40 0.78 4 -14 0 1.24 0.82 3 -14 0 27.66 1.47 3 -14 0 26.65 1.50 3 -14 0 28.38 1.11 3 -14 0 29.05 1.21 2 -14 0 -0.01 0.64 2 -14 0 -0.64 0.57 2 -14 0 -0.64 0.43 2 -14 0 0.36 0.53 2 -14 0 0.01 0.24 1 -14 0 0.60 0.53 1 -14 0 0.15 0.41 1 -14 0 -0.07 0.52 1 -14 0 0.44 0.67 1 -14 0 0.44 0.27 0 -14 0 1.42 0.69 0 -14 0 1.66 0.54 0 -14 0 1.64 0.42 0 -14 0 2.55 0.46 0 -14 0 1.22 0.53 0 -14 0 1.38 0.32 0 14 0 1.43 0.68 -1 -14 0 1.00 0.34 -1 -14 0 2.04 0.54 -1 -14 0 1.96 0.47 -1 -14 0 1.72 0.47 -1 -14 0 2.63 0.74 1 14 0 1.17 0.62 1 14 0 1.25 0.39 1 14 0 2.08 0.37 -2 -14 0 1.61 0.75 -2 -14 0 0.94 0.48 -2 -14 0 0.34 0.52 -2 -14 0 0.76 0.38 -2 -14 0 0.78 0.47 2 14 0 2.06 0.65 2 14 0 1.13 0.38 2 14 0 0.84 0.42 -3 -14 0 7.49 0.86 -3 -14 0 8.46 0.96 -3 -14 0 7.01 0.84 -3 -14 0 7.42 0.73 -3 -14 0 7.79 0.86 3 14 0 8.32 0.77 3 14 0 6.81 0.75 3 14 0 7.89 0.75 3 14 0 7.56 0.77 3 14 0 7.55 0.80 -4 -14 0 8.75 0.90 -4 -14 0 10.44 1.09 -4 -14 0 10.03 0.95 -4 -14 0 9.75 0.85 -4 -14 0 11.75 0.95 4 14 0 11.64 0.87 4 14 0 10.64 0.89 4 14 0 9.84 1.16 4 14 0 11.94 1.09 4 14 0 9.08 0.83 -5 -14 0 34.87 1.40 -5 -14 0 37.44 1.85 -5 -14 0 34.86 1.37 -5 -14 0 35.53 1.31 5 14 0 36.85 1.50 5 14 0 33.29 1.21 5 14 0 37.10 1.28 5 14 0 37.84 1.34 5 14 0 36.81 1.60 -6 -14 0 0.97 0.68 -6 -14 0 0.81 0.83 -6 -14 0 1.67 0.65 -6 -14 0 0.69 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1.13 0.92 2 3 25 -0.19 0.79 -3 -3 -25 1.39 0.97 -3 -3 -25 1.71 0.98 3 3 25 1.28 1.00 3 3 25 1.72 0.84 -4 -3 -25 1.53 1.05 -4 -3 -25 -0.63 0.95 4 3 25 0.69 1.00 4 3 25 -0.22 0.81 -5 -3 -25 0.21 1.02 -5 -3 -25 0.52 0.93 5 3 25 1.19 0.91 5 3 25 0.76 1.05 1 -4 -25 0.02 1.06 1 -4 -25 3.42 1.23 -1 4 25 -0.65 1.05 -1 4 25 1.44 0.82 -1 4 25 1.78 0.89 0 -4 -25 0.54 1.03 0 -4 -25 2.77 1.17 0 4 25 2.73 1.11 0 4 25 -0.19 1.22 0 4 25 1.23 0.96 0 4 25 0.46 0.77 -1 -4 -25 2.64 1.14 -1 -4 -25 5.81 1.14 1 4 25 2.43 0.79 1 4 25 4.75 1.17 1 4 25 4.37 1.09 1 4 25 2.85 0.97 -2 -4 -25 2.84 1.10 -2 -4 -25 2.04 1.01 2 4 25 2.61 1.49 2 4 25 3.11 0.90 2 4 25 2.24 0.81 2 4 25 3.51 1.16 -3 -4 -25 2.98 1.07 -3 -4 -25 1.72 0.99 3 4 25 3.41 0.87 3 4 25 1.17 1.05 -4 -4 -25 -0.02 1.02 -4 -4 -25 0.98 0.93 4 4 25 -0.32 0.79 4 4 25 -0.32 1.04 -5 -4 -25 0.56 0.94 -5 -4 -25 3.30 1.12 5 4 25 0.42 0.97 5 4 25 0.46 0.85 0 -5 -25 2.89 1.08 0 -5 -25 2.22 1.13 0 5 25 4.01 1.15 0 5 25 5.01 1.14 0 5 25 5.81 1.33 0 5 25 1.85 0.77 -1 -5 -25 20.87 2.07 -1 -5 -25 22.75 1.90 1 5 25 26.94 3.09 1 5 25 22.09 1.74 1 5 25 19.74 1.30 1 5 25 23.04 1.99 1 5 25 18.34 1.87 -2 -5 -25 1.41 1.07 -2 -5 -25 0.32 0.99 2 5 25 1.00 1.02 2 5 25 2.04 1.20 2 5 25 1.02 1.02 2 5 25 1.99 0.75 -3 -5 -25 2.34 1.05 -3 -5 -25 1.19 1.00 3 5 25 -0.14 0.97 3 5 25 1.63 1.00 3 5 25 0.26 0.76 3 5 25 0.94 1.07 -4 -5 -25 -1.00 1.01 -4 -5 -25 -0.26 1.07 4 5 25 -0.23 0.78 4 5 25 0.14 1.11 4 5 25 0.02 1.11 -5 -5 -25 0.85 0.93 -5 -5 -25 -1.23 1.03 5 5 25 -0.50 1.02 5 5 25 0.93 0.65 5 5 25 1.50 0.86 0 -6 -25 3.18 1.21 0 -6 -25 2.97 1.09 0 6 25 2.53 1.24 -1 -6 -25 3.35 1.14 -1 -6 -25 4.34 1.07 1 6 25 2.52 1.15 1 6 25 1.76 1.22 1 6 25 2.41 1.16 -2 -6 -25 4.74 1.20 -2 -6 -25 3.27 1.10 2 6 25 5.58 1.14 2 6 25 3.60 1.16 2 6 25 6.21 0.84 2 6 25 4.58 1.08 -3 -6 -25 1.60 0.99 -3 -6 -25 -0.08 1.04 3 6 25 0.78 0.71 3 6 25 -0.54 1.12 3 6 25 2.51 0.98 -4 -6 -25 4.03 1.08 -4 -6 -25 2.11 1.11 4 6 25 3.49 1.06 4 6 25 3.73 1.14 4 6 25 1.80 0.81 4 6 25 1.98 0.67 -5 -6 -25 1.59 1.04 -5 -6 -25 0.25 1.04 5 6 25 0.15 0.66 5 6 25 -1.65 1.06 5 6 25 0.66 0.82 -1 -7 -25 2.73 1.12 -1 -7 -25 -0.36 1.12 1 7 25 -0.91 0.60 1 7 25 -0.57 1.18 1 7 25 3.07 1.65 -2 -7 -25 1.20 1.09 -2 -7 -25 2.21 1.09 2 7 25 3.51 1.21 2 7 25 1.45 0.72 2 7 25 3.66 1.35 -3 -7 -25 2.38 1.08 -3 -7 -25 1.40 1.09 3 7 25 1.75 1.14 3 7 25 3.95 1.08 3 7 25 1.98 1.03 3 7 25 1.07 0.75 -4 -7 -25 1.06 1.12 -4 -7 -25 0.20 0.97 4 7 25 2.57 1.10 4 7 25 1.34 0.79 4 7 25 -0.42 0.73 4 7 25 1.54 1.04 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 12399 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.50351(2) 0.44923(2) 0.23693(2) 0.01315(5) Uani 1 1 d . . . . . N1 N 0.61064(10) 0.42728(8) 0.31697(5) 0.0158(2) Uani 1 1 d . . . . . N2 N 0.68347(10) 0.47056(8) 0.18340(5) 0.0159(2) Uani 1 1 d . . . . . N3 N 0.45961(10) 0.32859(8) 0.20145(5) 0.0152(2) Uani 1 1 d . . . . . N4 N 0.38613(10) 0.57075(8) 0.25841(5) 0.0154(2) Uani 1 1 d . . . . . C1 C 0.56430(12) 0.41581(10) 0.38596(7) 0.0192(3) Uani 1 1 d . . . . . H1 H 0.4777 0.4055 0.3999 0.023 Uiso 1 1 calc R . . . . C2 C 0.63384(13) 0.41814(11) 0.43683(7) 0.0232(3) Uani 1 1 d . . . . . H2 H 0.5964 0.4095 0.4844 0.028 Uiso 1 1 calc R . . . . C3 C 0.76282(13) 0.43377(11) 0.41675(7) 0.0244(3) Uani 1 1 d . . . . . H3 H 0.8141 0.4349 0.4507 0.029 Uiso 1 1 calc R . . . . C4 C 0.81240(12) 0.44716(10) 0.34764(7) 0.0205(3) Uani 1 1 d . . . . . H4 H 0.8987 0.4583 0.3335 0.025 Uiso 1 1 calc R . . . . C5 C 0.73624(11) 0.44454(10) 0.29692(7) 0.0162(2) Uani 1 1 d . . . . . C6 C 0.77791(12) 0.46141(10) 0.22362(7) 0.0164(2) Uani 1 1 d . . . . . C7 C 0.90462(12) 0.46546(11) 0.19183(7) 0.0225(3) Uani 1 1 d . . . . . H7 H 0.9687 0.4597 0.2198 0.027 Uiso 1 1 calc R . . . . C8 C 0.93547(13) 0.47754(12) 0.12113(8) 0.0259(3) Uani 1 1 d . . . . . H8 H 1.0205 0.4804 0.0996 0.031 Uiso 1 1 calc R . . . . C9 C 0.83850(13) 0.48572(11) 0.08034(7) 0.0234(3) Uani 1 1 d . . . . . H9 H 0.8572 0.4939 0.0311 0.028 Uiso 1 1 calc R . . . . C10 C 0.71742(12) 0.48160(10) 0.11357(7) 0.0184(3) Uani 1 1 d . . . . . H10 H 0.6530 0.4868 0.0859 0.022 Uiso 1 1 calc R . . . . Si1 Si 0.53082(3) 0.21126(3) 0.23384(2) 0.01666(7) Uani 1 1 d . . . . . C11 C 0.48447(13) 0.17228(11) 0.33094(7) 0.0223(3) Uani 1 1 d . . . . . H11A H 0.5263 0.1043 0.3476 0.033 Uiso 1 1 calc GR . . . . H11B H 0.3934 0.1687 0.3420 0.033 Uiso 1 1 calc GR . . . . H11C H 0.5095 0.2236 0.3538 0.033 Uiso 1 1 calc GR . . . . C12 C 0.70667(13) 0.20912(11) 0.21747(8) 0.0244(3) Uani 1 1 d . . . . . H12A H 0.7427 0.1398 0.2364 0.037 Uiso 1 1 calc GR . . . . H12B H 0.7333 0.2598 0.2403 0.037 Uiso 1 1 calc GR . . . . H12C H 0.7357 0.2267 0.1672 0.037 Uiso 1 1 calc GR . . . . C13 C 0.49561(14) 0.10075(11) 0.19552(8) 0.0262(3) Uani 1 1 d . . . . . H13A H 0.5234 0.0347 0.2238 0.039 Uiso 1 1 calc GR . . . . H13B H 0.5401 0.1070 0.1477 0.039 Uiso 1 1 calc GR . . . . H13C H 0.4052 0.1033 0.1953 0.039 Uiso 1 1 calc GR . . . . Si2 Si 0.38225(3) 0.35521(3) 0.13158(2) 0.01586(7) Uani 1 1 d . . . . . C21 C 0.47840(13) 0.31780(11) 0.05087(7) 0.0232(3) Uani 1 1 d . . . . . H21A H 0.4304 0.3384 0.0119 0.035 Uiso 1 1 calc GR . . . . H21B H 0.4986 0.2427 0.0594 0.035 Uiso 1 1 calc GR . . . . H21C H 0.5562 0.3529 0.0393 0.035 Uiso 1 1 calc GR . . . . C22 C 0.23101(13) 0.29028(12) 0.14717(7) 0.0247(3) Uani 1 1 d . . . . . H22A H 0.1819 0.3211 0.1098 0.037 Uiso 1 1 calc GR . . . . H22B H 0.1827 0.3000 0.1921 0.037 Uiso 1 1 calc GR . . . . H22C H 0.2500 0.2161 0.1478 0.037 Uiso 1 1 calc GR . . . . C23 C 0.33566(14) 0.49707(11) 0.10583(7) 0.0250(3) Uani 1 1 d . . . . . H23A H 0.2983 0.5100 0.0630 0.037 Uiso 1 1 calc GR . . . . H23B H 0.4099 0.5361 0.0978 0.037 Uiso 1 1 calc GR . . . . H23C H 0.2744 0.5193 0.1432 0.037 Uiso 1 1 calc GR . . . . Si3 Si 0.45030(3) 0.68554(3) 0.24825(2) 0.01827(8) Uani 1 1 d . . . . . C31 C 0.53899(15) 0.69215(12) 0.32061(9) 0.0331(4) Uani 1 1 d . . . . . H31A H 0.5673 0.7617 0.3136 0.050 Uiso 1 1 calc GR . . . . H31B H 0.6118 0.6412 0.3203 0.050 Uiso 1 1 calc GR . . . . H31C H 0.4840 0.6769 0.3655 0.050 Uiso 1 1 calc GR . . . . C32 C 0.56115(16) 0.71764(12) 0.16457(9) 0.0355(4) Uani 1 1 d . . . . . H32A H 0.5820 0.7895 0.1573 0.053 Uiso 1 1 calc GR . . . . H32B H 0.5214 0.7089 0.1257 0.053 Uiso 1 1 calc GR . . . . H32C H 0.6379 0.6712 0.1670 0.053 Uiso 1 1 calc GR . . . . C33 C 0.32999(13) 0.80035(10) 0.24555(7) 0.0235(3) Uani 1 1 d . . . . . H33A H 0.3723 0.8639 0.2392 0.035 Uiso 1 1 calc GR . . . . H33B H 0.2714 0.7920 0.2894 0.035 Uiso 1 1 calc GR . . . . H33C H 0.2838 0.8048 0.2067 0.035 Uiso 1 1 calc GR . . . . Si4 Si 0.24238(3) 0.54756(3) 0.30571(2) 0.01627(7) Uani 1 1 d . . . . . C41 C 0.22337(14) 0.57811(12) 0.39558(7) 0.0259(3) Uani 1 1 d . . . . . H41A H 0.1402 0.5610 0.4209 0.039 Uiso 1 1 calc GR . . . . H41B H 0.2320 0.6520 0.3915 0.039 Uiso 1 1 calc GR . . . . H41C H 0.2880 0.5372 0.4210 0.039 Uiso 1 1 calc GR . . . . C42 C 0.21043(13) 0.40746(11) 0.32132(7) 0.0229(3) Uani 1 1 d . . . . . H42A H 0.1296 0.3968 0.3515 0.034 Uiso 1 1 calc GR . . . . H42B H 0.2771 0.3644 0.3439 0.034 Uiso 1 1 calc GR . . . . H42C H 0.2079 0.3882 0.2767 0.034 Uiso 1 1 calc GR . . . . C43 C 0.10846(13) 0.62365(11) 0.26338(8) 0.0261(3) Uani 1 1 d . . . . . H43A H 0.0288 0.6063 0.2930 0.039 Uiso 1 1 calc GR . . . . H43B H 0.1100 0.6062 0.2177 0.039 Uiso 1 1 calc GR . . . . H43C H 0.1171 0.6979 0.2574 0.039 Uiso 1 1 calc GR . . . . K1 K 0.0000 0.0000 0.5000 0.02016(9) Uani 1 2 d S T P . . O1C O -0.18749(9) 0.88663(8) -0.02095(5) 0.0257(2) Uani 1 1 d . . . . . C2C C -0.17585(14) 0.77974(11) 0.01090(8) 0.0278(3) Uani 1 1 d . . . . . H2CA H -0.2330 0.7412 -0.0061 0.033 Uiso 1 1 calc R . . . . H2CB H -0.1983 0.7711 0.0622 0.033 Uiso 1 1 calc R . . . . C3C C -0.04252(14) 0.73904(11) -0.00765(8) 0.0283(3) Uani 1 1 d . . . . . H3CA H -0.0336 0.6630 0.0088 0.034 Uiso 1 1 calc R . . . . H3CB H -0.0172 0.7545 -0.0589 0.034 Uiso 1 1 calc R . . . . O4C O 0.03474(9) 0.78763(7) 0.02479(5) 0.0241(2) Uani 1 1 d . . . . . C5C C 0.16141(15) 0.74432(12) 0.01729(9) 0.0316(3) Uani 1 1 d . . . . . H5CA H 0.1977 0.7539 -0.0327 0.038 Uiso 1 1 calc R . . . . H5CB H 0.1650 0.6692 0.0375 0.038 Uiso 1 1 calc R . . . . C6C C 0.23421(14) 0.79814(11) 0.05456(8) 0.0287(3) Uani 1 1 d . . . . . H6CA H 0.1909 0.7973 0.1028 0.034 Uiso 1 1 calc R . . . . H6CB H 0.3188 0.7621 0.0569 0.034 Uiso 1 1 calc R . . . . O7C O 0.24435(9) 0.90253(8) 0.01747(5) 0.0253(2) Uani 1 1 d . . . . . C8C C 0.31466(13) 0.95805(12) 0.04921(8) 0.0296(3) Uani 1 1 d . . . . . H8CA H 0.4021 0.9269 0.0475 0.035 Uiso 1 1 calc R . . . . H8CB H 0.2776 0.9550 0.0987 0.035 Uiso 1 1 calc R . . . . C9C C 0.31273(13) 1.06833(13) 0.01058(9) 0.0309(3) Uani 1 1 d . . . . . H9CA H 0.3689 1.1069 0.0283 0.037 Uiso 1 1 calc R . . . . H9CB H 0.3422 1.0711 -0.0398 0.037 Uiso 1 1 calc R . . . . K2 K 0.0000 1.0000 0.0000 0.02297(9) Uani 1 2 d S T P . . O1K O -0.19711(9) 0.14604(8) 0.46008(5) 0.0235(2) Uani 1 1 d . . . . . C2K C -0.19822(13) 0.17091(11) 0.38678(7) 0.0247(3) Uani 1 1 d . . . . . H2KA H -0.2574 0.2322 0.3750 0.030 Uiso 1 1 calc R . . . . H2KB H -0.2257 0.1121 0.3713 0.030 Uiso 1 1 calc R . . . . C3K C -0.06806(13) 0.19327(11) 0.35095(8) 0.0240(3) Uani 1 1 d . . . . . H3KA H -0.0684 0.2198 0.3004 0.029 Uiso 1 1 calc R . . . . H3KB H -0.0369 0.2466 0.3704 0.029 Uiso 1 1 calc R . . . . O4K O 0.01145(9) 0.09980(7) 0.36159(5) 0.0212(2) Uani 1 1 d . . . . . C5K C 0.13540(13) 0.11436(11) 0.32633(8) 0.0272(3) Uani 1 1 d . . . . . H5KA H 0.1713 0.1676 0.3436 0.033 Uiso 1 1 calc R . . . . H5KB H 0.1344 0.1384 0.2757 0.033 Uiso 1 1 calc R . . . . C6K C 0.21394(14) 0.01363(11) 0.33933(7) 0.0252(3) Uani 1 1 d . . . . . H6KA H 0.1725 -0.0416 0.3275 0.030 Uiso 1 1 calc R . . . . H6KB H 0.2969 0.0198 0.3096 0.030 Uiso 1 1 calc R . . . . O7K O 0.22945(9) -0.01227(7) 0.41089(5) 0.0221(2) Uani 1 1 d . . . . . C8K C 0.30860(14) -0.10524(11) 0.42574(8) 0.0279(3) Uani 1 1 d . . . . . H8KA H 0.3928 -0.0967 0.3977 0.033 Uiso 1 1 calc R . . . . H8KB H 0.2728 -0.1633 0.4138 0.033 Uiso 1 1 calc R . . . . C9K C 0.31853(13) -0.12781(12) 0.50179(8) 0.0285(3) Uani 1 1 d . . . . . H9KA H 0.3774 -0.1895 0.5130 0.034 Uiso 1 1 calc R . . . . H9KB H 0.3504 -0.0683 0.5143 0.034 Uiso 1 1 calc R . . . . O1S O -0.0724(9) 0.9849(11) 0.1390(5) 0.065(2) Uani 0.299(12) 1 d D U . A 1 C2S C -0.1683(12) 0.9194(14) 0.1682(5) 0.069(3) Uani 0.299(12) 1 d D U . A 1 H2SE H -0.1538 0.8553 0.1490 0.083 Uiso 0.299(12) 1 calc R . . A 1 H2SF H -0.2506 0.9544 0.1583 0.083 Uiso 0.299(12) 1 calc R . . A 1 C3S C -0.1645(13) 0.8941(11) 0.2474(6) 0.042(3) Uani 0.299(12) 1 d D U . A 1 H3SE H -0.2355 0.9311 0.2731 0.051 Uiso 0.299(12) 1 calc R . . A 1 H3SF H -0.1650 0.8188 0.2665 0.051 Uiso 0.299(12) 1 calc R . . A 1 C4S C -0.0388(17) 0.9346(18) 0.2500(9) 0.055(4) Uani 0.299(12) 1 d D U . A 1 H4SE H -0.0455 0.9666 0.2912 0.066 Uiso 0.299(12) 1 calc R . . A 1 H4SF H 0.0276 0.8768 0.2533 0.066 Uiso 0.299(12) 1 calc R . . A 1 C5S C -0.007(2) 1.0119(16) 0.1856(9) 0.051(3) Uani 0.299(12) 1 d D U . A 1 H5SE H -0.0355 1.0829 0.1930 0.061 Uiso 0.299(12) 1 calc R . . A 1 H5SF H 0.0839 1.0079 0.1688 0.061 Uiso 0.299(12) 1 calc R . . A 1 O1SA O -0.0322(5) 0.9489(3) 0.14285(16) 0.0467(10) Uani 0.701(12) 1 d D U . A 2 C2SA C -0.1247(5) 0.8749(4) 0.17233(18) 0.0459(11) Uani 0.701(12) 1 d D U . A 2 H2SG H -0.0865 0.8035 0.1722 0.055 Uiso 0.701(12) 1 calc R . . A 2 H2SH H -0.1947 0.8877 0.1448 0.055 Uiso 0.701(12) 1 calc R . . A 2 C3SA C -0.1716(7) 0.8882(6) 0.2451(3) 0.0580(18) Uani 0.701(12) 1 d D U . A 2 H3SG H -0.1962 0.8221 0.2758 0.070 Uiso 0.701(12) 1 calc R . . A 2 H3SH H -0.2439 0.9408 0.2469 0.070 Uiso 0.701(12) 1 calc R . . A 2 C4SA C -0.0576(7) 0.9247(7) 0.2655(3) 0.0384(11) Uani 0.701(12) 1 d D U . A 2 H4SG H -0.0824 0.9653 0.3028 0.046 Uiso 0.701(12) 1 calc R . . A 2 H4SH H 0.0021 0.8656 0.2811 0.046 Uiso 0.701(12) 1 calc R . . A 2 C5SA C -0.0034(7) 0.9906(6) 0.1985(3) 0.0369(12) Uani 0.701(12) 1 d D U . A 2 H5SG H -0.0402 1.0630 0.1955 0.044 Uiso 0.701(12) 1 calc R . . A 2 H5SH H 0.0885 0.9901 0.1958 0.044 Uiso 0.701(12) 1 calc R . . A 2 O1S' O 0.1133(11) 0.1633(10) 0.5141(8) 0.046(3) Uani 0.367(16) 1 d D U . B 1 C2S' C 0.2371(11) 0.1625(9) 0.5328(7) 0.036(2) Uani 0.367(16) 1 d D U . B 1 H2SA H 0.3031 0.1391 0.4971 0.043 Uiso 0.367(16) 1 calc R . . B 1 H2SB H 0.2438 0.1164 0.5785 0.043 Uiso 0.367(16) 1 calc R . . B 1 C3S' C 0.2489(13) 0.2747(12) 0.5359(13) 0.058(4) Uani 0.367(16) 1 d D U . B 1 H3SA H 0.3082 0.3074 0.4956 0.070 Uiso 0.367(16) 1 calc R . . B 1 H3SB H 0.2789 0.2788 0.5795 0.070 Uiso 0.367(16) 1 calc R . . B 1 C4S' C 0.1170(10) 0.3280(8) 0.5338(8) 0.058(3) Uani 0.367(16) 1 d D U . B 1 H4SA H 0.0878 0.3591 0.5754 0.069 Uiso 0.367(16) 1 calc R . . B 1 H4SB H 0.1149 0.3831 0.4914 0.069 Uiso 0.367(16) 1 calc R . . B 1 C5S' C 0.0427(11) 0.2487(11) 0.5329(10) 0.056(3) Uani 0.367(16) 1 d D U . B 1 H5SA H -0.0065 0.2279 0.5798 0.067 Uiso 0.367(16) 1 calc R . . B 1 H5SB H -0.0172 0.2751 0.4996 0.067 Uiso 0.367(16) 1 calc R . . B 1 O1SB O 0.1182(7) 0.1517(6) 0.5353(4) 0.0466(14) Uani 0.633(16) 1 d D U . B 2 C2SB C 0.2500(8) 0.1662(8) 0.5251(6) 0.072(3) Uani 0.633(16) 1 d D U . B 2 H2SC H 0.2923 0.1463 0.4810 0.086 Uiso 0.633(16) 1 calc R . . B 2 H2SD H 0.2895 0.1230 0.5641 0.086 Uiso 0.633(16) 1 calc R . . B 2 C3SB C 0.2606(7) 0.2777(7) 0.5222(7) 0.0515(17) Uani 0.633(16) 1 d D U . B 2 H3SC H 0.2739 0.3166 0.4734 0.062 Uiso 0.633(16) 1 calc R . . B 2 H3SD H 0.3304 0.2874 0.5458 0.062 Uiso 0.633(16) 1 calc R . . B 2 C4SB C 0.1343(7) 0.3120(5) 0.5610(5) 0.0577(16) Uani 0.633(16) 1 d D U . B 2 H4SC H 0.1386 0.3054 0.6112 0.069 Uiso 0.633(16) 1 calc R . . B 2 H4SD H 0.1086 0.3849 0.5413 0.069 Uiso 0.633(16) 1 calc R . . B 2 C5SB C 0.0455(7) 0.2419(7) 0.5511(5) 0.0494(17) Uani 0.633(16) 1 d D U . B 2 H5SC H -0.0156 0.2239 0.5941 0.059 Uiso 0.633(16) 1 calc R . . B 2 H5SD H -0.0010 0.2754 0.5124 0.059 Uiso 0.633(16) 1 calc R . . B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.01289(8) 0.01423(9) 0.01310(9) -0.00329(7) -0.00361(6) -0.00077(6) N1 0.0155(5) 0.0171(5) 0.0151(5) -0.0029(4) -0.0040(4) -0.0002(4) N2 0.0168(5) 0.0153(5) 0.0159(5) -0.0027(4) -0.0038(4) -0.0016(4) N3 0.0162(5) 0.0152(5) 0.0154(5) -0.0030(4) -0.0059(4) -0.0007(4) N4 0.0154(5) 0.0154(5) 0.0161(5) -0.0042(4) -0.0026(4) -0.0013(4) C1 0.0192(6) 0.0206(7) 0.0171(6) -0.0028(5) -0.0031(5) 0.0001(5) C2 0.0302(7) 0.0250(7) 0.0145(6) -0.0036(5) -0.0057(5) 0.0002(6) C3 0.0282(7) 0.0263(7) 0.0222(7) -0.0049(6) -0.0137(6) -0.0019(6) C4 0.0197(6) 0.0202(7) 0.0234(7) -0.0038(5) -0.0088(5) -0.0019(5) C5 0.0153(6) 0.0149(6) 0.0192(6) -0.0031(5) -0.0055(5) -0.0001(5) C6 0.0157(6) 0.0146(6) 0.0200(6) -0.0042(5) -0.0044(5) -0.0018(5) C7 0.0166(6) 0.0256(7) 0.0261(7) -0.0050(6) -0.0044(5) -0.0034(5) C8 0.0171(6) 0.0316(8) 0.0273(8) -0.0064(6) 0.0026(5) -0.0037(6) C9 0.0258(7) 0.0256(7) 0.0181(7) -0.0054(6) 0.0013(5) -0.0046(6) C10 0.0214(6) 0.0179(6) 0.0166(6) -0.0038(5) -0.0037(5) -0.0031(5) Si1 0.01698(17) 0.01505(17) 0.01847(18) -0.00210(14) -0.00625(13) -0.00046(13) C11 0.0224(7) 0.0225(7) 0.0214(7) 0.0004(5) -0.0078(5) -0.0023(5) C12 0.0204(7) 0.0216(7) 0.0295(8) -0.0022(6) -0.0061(6) 0.0030(5) C13 0.0313(8) 0.0190(7) 0.0299(8) -0.0057(6) -0.0079(6) -0.0027(6) Si2 0.01594(16) 0.01940(18) 0.01313(16) -0.00257(13) -0.00522(13) -0.00194(13) C21 0.0249(7) 0.0289(7) 0.0171(7) -0.0057(6) -0.0028(5) -0.0059(6) C22 0.0195(7) 0.0361(8) 0.0207(7) -0.0056(6) -0.0064(5) -0.0060(6) C23 0.0313(8) 0.0247(7) 0.0189(7) -0.0018(6) -0.0108(6) 0.0039(6) Si3 0.01894(17) 0.01524(17) 0.02121(18) -0.00483(14) -0.00202(14) -0.00302(13) C31 0.0329(8) 0.0247(8) 0.0480(10) -0.0096(7) -0.0190(7) -0.0054(6) C32 0.0377(9) 0.0205(7) 0.0421(9) -0.0058(7) 0.0144(7) -0.0083(6) C33 0.0295(7) 0.0172(7) 0.0249(7) -0.0064(5) -0.0045(6) -0.0019(5) Si4 0.01517(16) 0.01727(17) 0.01683(17) -0.00486(14) -0.00179(13) -0.00137(13) C41 0.0282(7) 0.0285(8) 0.0215(7) -0.0088(6) 0.0000(6) -0.0023(6) C42 0.0213(7) 0.0218(7) 0.0248(7) -0.0055(6) 0.0020(5) -0.0046(5) C43 0.0189(7) 0.0266(7) 0.0333(8) -0.0052(6) -0.0070(6) -0.0009(6) K1 0.01836(19) 0.0197(2) 0.0196(2) 0.00009(16) -0.00217(15) 0.00171(15) O1C 0.0185(5) 0.0251(5) 0.0330(6) -0.0023(4) -0.0040(4) -0.0065(4) C2C 0.0319(8) 0.0246(7) 0.0296(8) -0.0057(6) -0.0044(6) -0.0134(6) C3C 0.0354(8) 0.0197(7) 0.0332(8) -0.0085(6) -0.0083(6) -0.0063(6) O4C 0.0264(5) 0.0179(5) 0.0306(5) -0.0077(4) -0.0098(4) 0.0007(4) C5C 0.0338(8) 0.0236(8) 0.0398(9) -0.0111(7) -0.0148(7) 0.0111(6) C6C 0.0275(7) 0.0262(8) 0.0325(8) -0.0053(6) -0.0129(6) 0.0089(6) O7C 0.0221(5) 0.0282(5) 0.0264(5) -0.0043(4) -0.0093(4) 0.0010(4) C8C 0.0165(6) 0.0389(9) 0.0352(8) -0.0065(7) -0.0111(6) -0.0010(6) C9C 0.0162(7) 0.0391(9) 0.0386(9) -0.0063(7) -0.0054(6) -0.0085(6) K2 0.01837(19) 0.01534(19) 0.0361(2) -0.00081(17) -0.01145(17) -0.00230(15) O1K 0.0190(5) 0.0260(5) 0.0240(5) -0.0004(4) -0.0066(4) 0.0003(4) C2K 0.0240(7) 0.0240(7) 0.0252(7) 0.0011(6) -0.0107(6) 0.0005(6) C3K 0.0256(7) 0.0199(7) 0.0248(7) 0.0022(6) -0.0089(6) 0.0005(5) O4K 0.0219(5) 0.0182(5) 0.0216(5) -0.0001(4) -0.0035(4) -0.0010(4) C5K 0.0265(7) 0.0264(8) 0.0234(7) 0.0016(6) 0.0027(6) -0.0028(6) C6K 0.0263(7) 0.0260(7) 0.0208(7) -0.0048(6) 0.0025(6) -0.0003(6) O7K 0.0230(5) 0.0194(5) 0.0226(5) -0.0050(4) -0.0019(4) 0.0035(4) C8K 0.0239(7) 0.0239(7) 0.0323(8) -0.0054(6) 0.0001(6) 0.0062(6) C9K 0.0178(7) 0.0297(8) 0.0351(8) -0.0024(6) -0.0043(6) 0.0033(6) O1S 0.050(4) 0.096(6) 0.062(4) -0.038(4) -0.023(3) 0.006(4) C2S 0.059(5) 0.102(8) 0.063(5) -0.052(5) -0.013(4) -0.002(5) C3S 0.047(6) 0.043(5) 0.046(5) -0.039(4) -0.001(4) 0.006(4) C4S 0.047(6) 0.060(7) 0.067(7) -0.030(6) -0.015(5) 0.003(4) C5S 0.036(4) 0.059(7) 0.058(6) -0.027(5) -0.001(4) 0.012(4) O1SA 0.059(2) 0.0499(18) 0.0356(11) -0.0090(11) -0.0083(13) -0.0216(14) C2SA 0.053(2) 0.051(2) 0.0423(16) -0.0157(15) -0.0102(15) -0.0205(16) C3SA 0.057(3) 0.062(4) 0.057(3) 0.002(2) -0.017(2) -0.028(3) C4SA 0.038(2) 0.046(2) 0.0366(19) -0.0204(17) -0.0088(16) 0.0022(16) C5SA 0.0297(18) 0.041(3) 0.046(3) -0.0215(19) -0.0065(17) -0.0031(19) O1S' 0.030(3) 0.040(4) 0.076(7) -0.031(4) -0.005(3) -0.002(2) C2S' 0.028(4) 0.040(4) 0.041(4) -0.015(3) -0.009(3) 0.004(3) C3S' 0.063(5) 0.055(5) 0.063(10) -0.012(5) -0.010(5) -0.027(4) C4S' 0.063(4) 0.043(4) 0.068(7) -0.021(4) 0.011(4) -0.017(3) C5S' 0.044(4) 0.037(4) 0.098(10) -0.031(5) -0.033(4) 0.010(3) O1SB 0.048(2) 0.0330(18) 0.063(3) -0.021(2) -0.0033(19) -0.0092(13) C2SB 0.049(3) 0.070(4) 0.099(6) -0.034(3) 0.010(3) -0.014(3) C3SB 0.053(3) 0.059(3) 0.043(3) -0.009(2) 0.000(2) -0.026(2) C4SB 0.064(3) 0.042(3) 0.072(4) -0.027(3) 0.001(3) -0.0127(19) C5SB 0.055(3) 0.038(2) 0.056(3) -0.019(2) 0.003(2) -0.003(2) 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 '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' Si Si 0.0817 0.0704 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N2 Fe1 N1 77.17(4) . . N3 Fe1 N1 121.35(4) . . N3 Fe1 N2 101.51(4) . . N4 Fe1 N1 100.44(4) . . N4 Fe1 N2 120.77(4) . . N4 Fe1 N3 126.28(4) . . C1 N1 Fe1 125.32(9) . . C1 N1 C5 117.43(11) . . C5 N1 Fe1 116.16(8) . . C6 N2 Fe1 116.53(8) . . C10 N2 Fe1 125.43(8) . . C10 N2 C6 117.65(11) . . Si1 N3 Fe1 115.52(5) . . Si2 N3 Fe1 117.68(6) . . Si2 N3 Si1 125.47(6) . . Si3 N4 Fe1 116.90(6) . . Si4 N4 Fe1 118.44(6) . . Si4 N4 Si3 122.39(6) . . N1 C1 H1 117.8 . . N1 C1 C2 124.46(12) . . C2 C1 H1 117.8 . . C1 C2 H2 120.8 . . C1 C2 C3 118.31(13) . . C3 C2 H2 120.8 . . C2 C3 H3 120.6 . . C4 C3 C2 118.90(12) . . C4 C3 H3 120.6 . . C3 C4 H4 119.7 . . C3 C4 C5 120.62(12) . . C5 C4 H4 119.7 . . N1 C5 C4 120.26(12) . . N1 C5 C6 114.89(11) . . C4 C5 C6 124.82(12) . . N2 C6 C5 114.73(11) . . N2 C6 C7 120.42(12) . . C7 C6 C5 124.82(12) . . C6 C7 H7 119.8 . . C8 C7 C6 120.38(13) . . C8 C7 H7 119.8 . . C7 C8 H8 120.5 . . C7 C8 C9 118.91(13) . . C9 C8 H8 120.5 . . C8 C9 H9 120.8 . . C10 C9 C8 118.46(13) . . C10 C9 H9 120.8 . . N2 C10 C9 124.18(12) . . N2 C10 H10 117.9 . . C9 C10 H10 117.9 . . N3 Si1 C11 111.72(6) . . N3 Si1 C12 112.88(6) . . N3 Si1 C13 114.60(6) . . C11 Si1 C13 106.24(7) . . C12 Si1 C11 106.38(6) . . C12 Si1 C13 104.35(7) . . Si1 C11 H11A 109.5 . . Si1 C11 H11B 109.5 . . Si1 C11 H11C 109.5 . . H11A C11 H11B 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . Si1 C12 H12A 109.5 . . Si1 C12 H12B 109.5 . . Si1 C12 H12C 109.5 . . H12A C12 H12B 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . Si1 C13 H13A 109.5 . . Si1 C13 H13B 109.5 . . Si1 C13 H13C 109.5 . . H13A C13 H13B 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . N3 Si2 C21 113.41(6) . . N3 Si2 C22 113.75(6) . . N3 Si2 C23 112.03(6) . . C21 Si2 C22 106.66(6) . . C23 Si2 C21 105.33(7) . . C23 Si2 C22 104.93(7) . . Si2 C21 H21A 109.5 . . Si2 C21 H21B 109.5 . . Si2 C21 H21C 109.5 . . H21A C21 H21B 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . Si2 C22 H22A 109.5 . . Si2 C22 H22B 109.5 . . Si2 C22 H22C 109.5 . . H22A C22 H22B 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . Si2 C23 H23A 109.5 . . Si2 C23 H23B 109.5 . . Si2 C23 H23C 109.5 . . H23A C23 H23B 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . N4 Si3 C31 113.76(6) . . N4 Si3 C32 113.25(6) . . N4 Si3 C33 113.20(6) . . C31 Si3 C33 104.84(7) . . C32 Si3 C31 106.63(8) . . C32 Si3 C33 104.31(7) . . Si3 C31 H31A 109.5 . . Si3 C31 H31B 109.5 . . Si3 C31 H31C 109.5 . . H31A C31 H31B 109.5 . . H31A C31 H31C 109.5 . . H31B C31 H31C 109.5 . . Si3 C32 H32A 109.5 . . Si3 C32 H32B 109.5 . . Si3 C32 H32C 109.5 . . H32A C32 H32B 109.5 . . H32A C32 H32C 109.5 . . H32B C32 H32C 109.5 . . Si3 C33 H33A 109.5 . . Si3 C33 H33B 109.5 . . Si3 C33 H33C 109.5 . . H33A C33 H33B 109.5 . . H33A C33 H33C 109.5 . . H33B C33 H33C 109.5 . . N4 Si4 C41 113.11(6) . . N4 Si4 C42 112.28(6) . . N4 Si4 C43 113.71(6) . . C41 Si4 C43 106.10(7) . . C42 Si4 C41 104.76(7) . . C42 Si4 C43 106.16(6) . . Si4 C41 H41A 109.5 . . Si4 C41 H41B 109.5 . . Si4 C41 H41C 109.5 . . H41A C41 H41B 109.5 . . H41A C41 H41C 109.5 . . H41B C41 H41C 109.5 . . Si4 C42 H42A 109.5 . . Si4 C42 H42B 109.5 . . Si4 C42 H42C 109.5 . . H42A C42 H42B 109.5 . . H42A C42 H42C 109.5 . . H42B C42 H42C 109.5 . . Si4 C43 H43A 109.5 . . Si4 C43 H43B 109.5 . . Si4 C43 H43C 109.5 . . H43A C43 H43B 109.5 . . H43A C43 H43C 109.5 . . H43B C43 H43C 109.5 . . O1K K1 O1K 180.0 . 2_556 O4K K1 O1K 60.80(3) . . O4K K1 O1K 119.20(3) 2_556 . O4K K1 O1K 119.20(3) . 2_556 O4K K1 O1K 60.80(3) 2_556 2_556 O4K K1 O4K 180.0 . 2_556 O4K K1 O7K 118.46(3) . 2_556 O4K K1 O7K 61.54(3) . . O4K K1 O7K 61.54(3) 2_556 2_556 O4K K1 O7K 118.46(3) 2_556 . O4K K1 O1SB 93.48(17) . . O4K K1 O1SB 93.48(17) 2_556 2_556 O4K K1 O1SB 86.52(17) 2_556 . O4K K1 O1SB 86.52(17) . 2_556 O7K K1 O1K 59.19(3) . 2_556 O7K K1 O1K 120.81(3) 2_556 2_556 O7K K1 O1K 59.20(3) 2_556 . O7K K1 O1K 120.81(3) . . O7K K1 O7K 180.00(4) 2_556 . O1S' K1 O1K 94.2(3) 2_556 . O1S' K1 O1K 85.8(3) . . O1S' K1 O1K 85.8(3) 2_556 2_556 O1S' K1 O1K 94.2(3) . 2_556 O1S' K1 O4K 95.3(3) 2_556 . O1S' K1 O4K 84.7(3) . . O1S' K1 O4K 95.3(3) . 2_556 O1S' K1 O4K 84.7(3) 2_556 2_556 O1S' K1 O7K 76.8(3) 2_556 2_556 O1S' K1 O7K 103.2(3) 2_556 . O1S' K1 O7K 76.8(3) . . O1S' K1 O7K 103.2(3) . 2_556 O1S' K1 O1S' 180.0 2_556 . O1SB K1 O1K 90.74(16) 2_556 2_556 O1SB K1 O1K 89.26(16) 2_556 . O1SB K1 O1K 89.26(16) . 2_556 O1SB K1 O1K 90.74(16) . . O1SB K1 O7K 80.40(17) . . O1SB K1 O7K 99.59(17) . 2_556 O1SB K1 O7K 80.41(17) 2_556 2_556 O1SB K1 O7K 99.59(17) 2_556 . O1SB K1 O1SB 180.0 . 2_556 C2C O1C K2 113.80(8) . . C9C O1C C2C 112.84(11) 2_575 . C9C O1C K2 116.66(8) 2_575 . O1C C2C H2CA 110.1 . . O1C C2C H2CB 110.1 . . O1C C2C C3C 108.08(12) . . H2CA C2C H2CB 108.4 . . C3C C2C H2CA 110.1 . . C3C C2C H2CB 110.1 . . C2C C3C H3CA 110.1 . . C2C C3C H3CB 110.1 . . H3CA C3C H3CB 108.4 . . O4C C3C C2C 108.21(12) . . O4C C3C H3CA 110.1 . . O4C C3C H3CB 110.1 . . C3C O4C C5C 112.19(11) . . C3C O4C K2 114.68(8) . . C5C O4C K2 116.30(8) . . O4C C5C H5CA 110.0 . . O4C C5C H5CB 110.0 . . O4C C5C C6C 108.27(12) . . H5CA C5C H5CB 108.4 . . C6C C5C H5CA 110.0 . . C6C C5C H5CB 110.0 . . C5C C6C H6CA 110.0 . . C5C C6C H6CB 110.0 . . H6CA C6C H6CB 108.3 . . O7C C6C C5C 108.66(12) . . O7C C6C H6CA 110.0 . . O7C C6C H6CB 110.0 . . C6C O7C K2 109.65(8) . . C8C O7C C6C 111.83(11) . . C8C O7C K2 113.49(8) . . O7C C8C H8CA 110.0 . . O7C C8C H8CB 110.0 . . O7C C8C C9C 108.52(12) . . H8CA C8C H8CB 108.4 . . C9C C8C H8CA 110.0 . . C9C C8C H8CB 110.0 . . O1C C9C C8C 108.10(12) 2_575 . O1C C9C H9CA 110.1 2_575 . O1C C9C H9CB 110.1 2_575 . C8C C9C H9CA 110.1 . . C8C C9C H9CB 110.1 . . H9CA C9C H9CB 108.4 . . O1C K2 O1C 180.00(4) . 2_575 O1C K2 O7C 59.46(3) 2_575 . O1C K2 O7C 120.54(3) . . O1C K2 O7C 59.46(3) . 2_575 O1C K2 O7C 120.54(3) 2_575 2_575 O1C K2 C2S 104.51(15) 2_575 . O1C K2 C2S 75.49(16) . . O1C K2 C2S 104.51(15) . 2_575 O1C K2 C2S 75.49(15) 2_575 2_575 O4C K2 O1C 60.87(3) . . O4C K2 O1C 119.13(3) 2_575 . O4C K2 O1C 60.87(3) 2_575 2_575 O4C K2 O1C 119.13(3) . 2_575 O4C K2 O4C 180.0 . 2_575 O4C K2 O7C 61.01(3) 2_575 2_575 O4C K2 O7C 118.99(3) . 2_575 O4C K2 O7C 61.01(3) . . O4C K2 O7C 118.99(3) 2_575 . O4C K2 C2S 75.4(3) 2_575 2_575 O4C K2 C2S 104.6(3) . 2_575 O4C K2 C2S 104.6(3) 2_575 . O4C K2 C2S 75.4(3) . . O7C K2 O7C 180.0 2_575 . O7C K2 C2S 101.1(3) 2_575 2_575 O7C K2 C2S 78.9(3) 2_575 . O7C K2 C2S 78.9(3) . 2_575 O7C K2 C2S 101.1(3) . . O1S K2 O1C 83.5(2) 2_575 . O1S K2 O1C 96.5(2) 2_575 2_575 O1S K2 O1C 96.5(2) . . O1S K2 O1C 83.5(2) . 2_575 O1S K2 O4C 87.7(3) 2_575 2_575 O1S K2 O4C 87.7(3) . . O1S K2 O4C 92.3(3) 2_575 . O1S K2 O4C 92.3(3) . 2_575 O1S K2 O7C 92.8(3) . . O1S K2 O7C 92.8(3) 2_575 2_575 O1S K2 O7C 87.2(3) . 2_575 O1S K2 O7C 87.2(3) 2_575 . O1S K2 O1S 180.0 2_575 . O1S K2 C2S 21.1(2) . . O1S K2 C2S 158.9(2) . 2_575 O1S K2 C2S 158.9(2) 2_575 . O1S K2 C2S 21.1(2) 2_575 2_575 C2S K2 C2S 180.0 . 2_575 O1SA K2 O1C 82.06(7) . 2_575 O1SA K2 O1C 97.95(7) 2_575 2_575 O1SA K2 O1C 97.94(7) . . O1SA K2 O1C 82.05(7) 2_575 . O1SA K2 O4C 77.56(9) . . O1SA K2 O4C 102.44(9) . 2_575 O1SA K2 O4C 77.56(9) 2_575 2_575 O1SA K2 O4C 102.44(9) 2_575 . O1SA K2 O7C 98.94(12) . 2_575 O1SA K2 O7C 81.06(12) . . O1SA K2 O7C 81.06(12) 2_575 2_575 O1SA K2 O7C 98.94(12) 2_575 . O1SA K2 O1SA 180.0 . 2_575 C2K O1K K1 113.71(8) . . C9K O1K K1 116.36(8) 2_556 . C9K O1K C2K 111.96(10) 2_556 . O1K C2K H2KA 110.0 . . O1K C2K H2KB 110.0 . . O1K C2K C3K 108.37(11) . . H2KA C2K H2KB 108.4 . . C3K C2K H2KA 110.0 . . C3K C2K H2KB 110.0 . . C2K C3K H3KA 110.0 . . C2K C3K H3KB 110.0 . . H3KA C3K H3KB 108.4 . . O4K C3K C2K 108.55(11) . . O4K C3K H3KA 110.0 . . O4K C3K H3KB 110.0 . . C3K O4K K1 114.12(8) . . C5K O4K K1 113.80(8) . . C5K O4K C3K 111.55(10) . . O4K C5K H5KA 109.9 . . O4K C5K H5KB 109.9 . . O4K C5K C6K 108.96(11) . . H5KA C5K H5KB 108.3 . . C6K C5K H5KA 109.9 . . C6K C5K H5KB 109.9 . . C5K C6K H6KA 109.8 . . C5K C6K H6KB 109.8 . . H6KA C6K H6KB 108.3 . . O7K C6K C5K 109.16(11) . . O7K C6K H6KA 109.8 . . O7K C6K H6KB 109.8 . . C6K O7K K1 112.06(8) . . C6K O7K C8K 111.72(10) . . C8K O7K K1 116.34(8) . . O7K C8K H8KA 110.0 . . O7K C8K H8KB 110.0 . . O7K C8K C9K 108.40(12) . . H8KA C8K H8KB 108.4 . . C9K C8K H8KA 110.0 . . C9K C8K H8KB 110.0 . . O1K C9K C8K 108.07(12) 2_556 . O1K C9K H9KA 110.1 2_556 . O1K C9K H9KB 110.1 2_556 . C8K C9K H9KA 110.1 . . C8K C9K H9KB 110.1 . . H9KA C9K H9KB 108.4 . . C2S O1S K2 114.6(6) . . C5S O1S K2 127.3(9) . . C5S O1S C2S 115.9(10) . . K2 C2S H2SE 76.7 . . K2 C2S H2SF 96.9 . . O1S C2S K2 44.2(5) . . O1S C2S H2SE 110.6 . . O1S C2S H2SF 110.6 . . O1S C2S C3S 105.6(8) . . H2SE C2S H2SF 108.8 . . C3S C2S K2 146.2(7) . . C3S C2S H2SE 110.6 . . C3S C2S H2SF 110.6 . . C2S C3S H3SE 111.5 . . C2S C3S H3SF 111.5 . . H3SE C3S H3SF 109.4 . . C4S C3S C2S 101.1(9) . . C4S C3S H3SE 111.5 . . C4S C3S H3SF 111.5 . . C3S C4S H4SE 110.1 . . C3S C4S H4SF 110.1 . . H4SE C4S H4SF 108.4 . . C5S C4S C3S 107.9(12) . . C5S C4S H4SE 110.1 . . C5S C4S H4SF 110.1 . . O1S C5S C4S 103.5(11) . . O1S C5S H5SE 111.1 . . O1S C5S H5SF 111.1 . . C4S C5S H5SE 111.1 . . C4S C5S H5SF 111.1 . . H5SE C5S H5SF 109.0 . . C2SA O1SA K2 113.5(2) . . C5SA O1SA K2 137.0(3) . . C5SA O1SA C2SA 107.8(3) . . O1SA C2SA H2SG 110.3 . . O1SA C2SA H2SH 110.3 . . O1SA C2SA C3SA 107.2(3) . . H2SG C2SA H2SH 108.5 . . C3SA C2SA H2SG 110.3 . . C3SA C2SA H2SH 110.3 . . C2SA C3SA H3SG 111.3 . . C2SA C3SA H3SH 111.3 . . C2SA C3SA C4SA 102.1(4) . . H3SG C3SA H3SH 109.2 . . C4SA C3SA H3SG 111.3 . . C4SA C3SA H3SH 111.3 . . C3SA C4SA H4SG 111.4 . . C3SA C4SA H4SH 111.4 . . H4SG C4SA H4SH 109.3 . . C5SA C4SA C3SA 101.7(4) . . C5SA C4SA H4SG 111.4 . . C5SA C4SA H4SH 111.4 . . O1SA C5SA C4SA 107.6(4) . . O1SA C5SA H5SG 110.2 . . O1SA C5SA H5SH 110.2 . . C4SA C5SA H5SG 110.2 . . C4SA C5SA H5SH 110.2 . . H5SG C5SA H5SH 108.5 . . C2S' O1S' K1 127.4(8) . . C5S' O1S' K1 120.2(8) . . C5S' O1S' C2S' 107.5(9) . . O1S' C2S' H2SA 110.9 . . O1S' C2S' H2SB 110.9 . . O1S' C2S' C3S' 104.3(9) . . H2SA C2S' H2SB 108.9 . . C3S' C2S' H2SA 110.9 . . C3S' C2S' H2SB 110.9 . . C2S' C3S' H3SA 110.7 . . C2S' C3S' H3SB 110.7 . . C2S' C3S' C4S' 105.3(9) . . H3SA C3S' H3SB 108.8 . . C4S' C3S' H3SA 110.7 . . C4S' C3S' H3SB 110.7 . . C3S' C4S' H4SA 110.9 . . C3S' C4S' H4SB 110.9 . . H4SA C4S' H4SB 108.9 . . C5S' C4S' C3S' 104.5(9) . . C5S' C4S' H4SA 110.9 . . C5S' C4S' H4SB 110.9 . . O1S' C5S' C4S' 112.2(10) . . O1S' C5S' H5SA 109.2 . . O1S' C5S' H5SB 109.2 . . C4S' C5S' H5SA 109.2 . . C4S' C5S' H5SB 109.2 . . H5SA C5S' H5SB 107.9 . . C2SB O1SB K1 128.9(6) . . C5SB O1SB K1 118.9(5) . . C5SB O1SB C2SB 110.6(6) . . O1SB C2SB H2SC 110.4 . . O1SB C2SB H2SD 110.4 . . O1SB C2SB C3SB 106.8(6) . . H2SC C2SB H2SD 108.6 . . C3SB C2SB H2SC 110.4 . . C3SB C2SB H2SD 110.4 . . C2SB C3SB H3SC 111.1 . . C2SB C3SB H3SD 111.1 . . C2SB C3SB C4SB 103.2(6) . . H3SC C3SB H3SD 109.1 . . C4SB C3SB H3SC 111.1 . . C4SB C3SB H3SD 111.1 . . C3SB C4SB H4SC 110.7 . . C3SB C4SB H4SD 110.7 . . H4SC C4SB H4SD 108.8 . . C5SB C4SB C3SB 105.1(5) . . C5SB C4SB H4SC 110.7 . . C5SB C4SB H4SD 110.7 . . O1SB C5SB C4SB 106.7(5) . . O1SB C5SB H5SC 110.4 . . O1SB C5SB H5SD 110.4 . . C4SB C5SB H5SC 110.4 . . C4SB C5SB H5SD 110.4 . . H5SC C5SB H5SD 108.6 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 N1 2.0808(10) . Fe1 N2 2.0763(11) . Fe1 N3 2.0146(10) . Fe1 N4 2.0109(11) . N1 C1 1.3583(17) . N1 C5 1.3843(16) . N2 C6 1.3851(16) . N2 C10 1.3529(16) . N3 Si1 1.7032(11) . N3 Si2 1.6976(10) . N4 Si3 1.7046(11) . N4 Si4 1.7013(11) . C1 H1 0.9500 . C1 C2 1.3693(18) . C2 H2 0.9500 . C2 C3 1.415(2) . C3 H3 0.9500 . C3 C4 1.367(2) . C4 H4 0.9500 . C4 C5 1.4178(17) . C5 C6 1.4252(18) . C6 C7 1.4135(18) . C7 H7 0.9500 . C7 C8 1.365(2) . C8 H8 0.9500 . C8 C9 1.417(2) . C9 H9 0.9500 . C9 C10 1.3674(19) . C10 H10 0.9500 . Si1 C11 1.8809(14) . Si1 C12 1.8792(14) . Si1 C13 1.8925(14) . C11 H11A 0.9800 . C11 H11B 0.9800 . C11 H11C 0.9800 . C12 H12A 0.9800 . C12 H12B 0.9800 . C12 H12C 0.9800 . C13 H13A 0.9800 . C13 H13B 0.9800 . C13 H13C 0.9800 . Si2 C21 1.8849(14) . Si2 C22 1.8890(14) . Si2 C23 1.8753(14) . C21 H21A 0.9800 . C21 H21B 0.9800 . C21 H21C 0.9800 . C22 H22A 0.9800 . C22 H22B 0.9800 . C22 H22C 0.9800 . C23 H23A 0.9800 . C23 H23B 0.9800 . C23 H23C 0.9800 . Si3 C31 1.8851(15) . Si3 C32 1.8753(15) . Si3 C33 1.8880(14) . C31 H31A 0.9800 . C31 H31B 0.9800 . C31 H31C 0.9800 . C32 H32A 0.9800 . C32 H32B 0.9800 . C32 H32C 0.9800 . C33 H33A 0.9800 . C33 H33B 0.9800 . C33 H33C 0.9800 . Si4 C41 1.8865(14) . Si4 C42 1.8792(14) . Si4 C43 1.8879(14) . C41 H41A 0.9800 . C41 H41B 0.9800 . C41 H41C 0.9800 . C42 H42A 0.9800 . C42 H42B 0.9800 . C42 H42C 0.9800 . C43 H43A 0.9800 . C43 H43B 0.9800 . C43 H43C 0.9800 . K1 O1K 2.8186(9) 2_556 K1 O1K 2.8186(9) . K1 O4K 2.7721(9) 2_556 K1 O4K 2.7720(9) . K1 O7K 2.8070(9) 2_556 K1 O7K 2.8070(9) . K1 O1S' 2.696(12) 2_556 K1 O1S' 2.697(12) . K1 O1SB 2.773(7) 2_556 K1 O1SB 2.773(7) . O1C C2C 1.4239(17) . O1C C9C 1.4214(17) 2_575 O1C K2 2.8002(9) . C2C H2CA 0.9900 . C2C H2CB 0.9900 . C2C C3C 1.499(2) . C3C H3CA 0.9900 . C3C H3CB 0.9900 . C3C O4C 1.4225(17) . O4C C5C 1.4251(17) . O4C K2 2.7466(9) . C5C H5CA 0.9900 . C5C H5CB 0.9900 . C5C C6C 1.497(2) . C6C H6CA 0.9900 . C6C H6CB 0.9900 . C6C O7C 1.4285(18) . O7C C8C 1.4201(17) . O7C K2 2.8597(9) . C8C H8CA 0.9900 . C8C H8CB 0.9900 . C8C C9C 1.498(2) . C9C O1C 1.4214(17) 2_575 C9C H9CA 0.9900 . C9C H9CB 0.9900 . K2 O1C 2.8002(9) 2_575 K2 O4C 2.7466(9) 2_575 K2 O7C 2.8596(10) 2_575 K2 O1S 2.708(9) 2_575 K2 O1S 2.708(9) . K2 C2S 3.529(10) 2_575 K2 C2S 3.529(10) . K2 O1SA 2.742(3) . K2 O1SA 2.742(3) 2_575 O1K C2K 1.4241(17) . O1K C9K 1.4215(17) 2_556 C2K H2KA 0.9900 . C2K H2KB 0.9900 . C2K C3K 1.5003(19) . C3K H3KA 0.9900 . C3K H3KB 0.9900 . C3K O4K 1.4261(16) . O4K C5K 1.4200(16) . C5K H5KA 0.9900 . C5K H5KB 0.9900 . C5K C6K 1.499(2) . C6K H6KA 0.9900 . C6K H6KB 0.9900 . C6K O7K 1.4239(17) . O7K C8K 1.4269(16) . C8K H8KA 0.9900 . C8K H8KB 0.9900 . C8K C9K 1.496(2) . C9K O1K 1.4215(17) 2_556 C9K H9KA 0.9900 . C9K H9KB 0.9900 . O1S C2S 1.400(11) . O1S C5S 1.381(12) . C2S H2SE 0.9900 . C2S H2SF 0.9900 . C2S C3S 1.544(13) . C3S H3SE 0.9900 . C3S H3SF 0.9900 . C3S C4S 1.535(13) . C4S H4SE 0.9900 . C4S H4SF 0.9900 . C4S C5S 1.473(13) . C5S H5SE 0.9900 . C5S H5SF 0.9900 . O1SA C2SA 1.446(4) . O1SA C5SA 1.432(5) . C2SA H2SG 0.9900 . C2SA H2SH 0.9900 . C2SA C3SA 1.489(6) . C3SA H3SG 0.9900 . C3SA H3SH 0.9900 . C3SA C4SA 1.524(6) . C4SA H4SG 0.9900 . C4SA H4SH 0.9900 . C4SA C5SA 1.493(5) . C5SA H5SG 0.9900 . C5SA H5SH 0.9900 . O1S' C2S' 1.454(10) . O1S' C5S' 1.376(11) . C2S' H2SA 0.9900 . C2S' H2SB 0.9900 . C2S' C3S' 1.522(12) . C3S' H3SA 0.9900 . C3S' H3SB 0.9900 . C3S' C4S' 1.526(13) . C4S' H4SA 0.9900 . C4S' H4SB 0.9900 . C4S' C5S' 1.403(11) . C5S' H5SA 0.9900 . C5S' H5SB 0.9900 . O1SB C2SB 1.440(8) . O1SB C5SB 1.419(7) . C2SB H2SC 0.9900 . C2SB H2SD 0.9900 . C2SB C3SB 1.485(8) . C3SB H3SC 0.9900 . C3SB H3SD 0.9900 . C3SB C4SB 1.525(8) . C4SB H4SC 0.9900 . C4SB H4SD 0.9900 . C4SB C5SB 1.477(7) . C5SB H5SC 0.9900 . C5SB H5SD 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Fe1 N1 C1 C2 -168.96(10) . . . . Fe1 N1 C5 C4 170.33(9) . . . . Fe1 N1 C5 C6 -8.07(14) . . . . Fe1 N2 C6 C5 -3.60(14) . . . . Fe1 N2 C6 C7 174.31(9) . . . . Fe1 N2 C10 C9 -173.52(10) . . . . Fe1 N3 Si1 C11 62.66(8) . . . . Fe1 N3 Si1 C12 -57.17(8) . . . . Fe1 N3 Si1 C13 -176.45(6) . . . . Fe1 N3 Si2 C21 112.73(7) . . . . Fe1 N3 Si2 C22 -125.14(7) . . . . Fe1 N3 Si2 C23 -6.35(9) . . . . Fe1 N4 Si3 C31 -76.17(8) . . . . Fe1 N4 Si3 C32 45.79(9) . . . . Fe1 N4 Si3 C33 164.27(6) . . . . Fe1 N4 Si4 C41 111.40(7) . . . . Fe1 N4 Si4 C42 -6.92(9) . . . . Fe1 N4 Si4 C43 -127.48(7) . . . . N1 C1 C2 C3 0.2(2) . . . . N1 C5 C6 N2 7.55(16) . . . . N1 C5 C6 C7 -170.26(12) . . . . N2 C6 C7 C8 -0.6(2) . . . . C1 N1 C5 C4 1.57(18) . . . . C1 N1 C5 C6 -176.83(11) . . . . C1 C2 C3 C4 0.8(2) . . . . C2 C3 C4 C5 -0.5(2) . . . . C3 C4 C5 N1 -0.7(2) . . . . C3 C4 C5 C6 177.57(13) . . . . C4 C5 C6 N2 -170.76(12) . . . . C4 C5 C6 C7 11.4(2) . . . . C5 N1 C1 C2 -1.35(19) . . . . C5 C6 C7 C8 177.12(13) . . . . C6 N2 C10 C9 -0.96(19) . . . . C6 C7 C8 C9 -0.1(2) . . . . C7 C8 C9 C10 0.3(2) . . . . C8 C9 C10 N2 0.3(2) . . . . C10 N2 C6 C5 -176.83(11) . . . . C10 N2 C6 C7 1.08(18) . . . . Si1 N3 Si2 C21 -53.46(10) . . . . Si1 N3 Si2 C22 68.66(9) . . . . Si1 N3 Si2 C23 -172.55(8) . . . . Si2 N3 Si1 C11 -130.88(8) . . . . Si2 N3 Si1 C12 109.29(8) . . . . Si2 N3 Si1 C13 -9.99(10) . . . . Si3 N4 Si4 C41 -50.95(9) . . . . Si3 N4 Si4 C42 -169.27(7) . . . . Si3 N4 Si4 C43 70.17(9) . . . . Si4 N4 Si3 C31 86.43(9) . . . . Si4 N4 Si3 C32 -151.61(8) . . . . Si4 N4 Si3 C33 -33.12(10) . . . . K1 O1K C2K C3K -47.96(12) . . . . K1 O4K C5K C6K 49.31(13) . . . . K1 O7K C8K C9K -48.76(13) . . . . K1 O1S' C2S' C3S' -177.6(13) . . . . K1 O1S' C5S' C4S' -176.6(9) . . . . K1 O1SB C2SB C3SB 154.9(7) . . . . K1 O1SB C5SB C4SB -174.6(4) . . . . O1C C2C C3C O4C 66.63(15) . . . . C2C C3C O4C C5C 172.68(12) . . . . C2C C3C O4C K2 -51.76(13) . . . . C3C O4C C5C C6C -178.46(12) . . . . O4C C5C C6C O7C -68.90(16) . . . . C5C C6C O7C C8C -178.87(12) . . . . C5C C6C O7C K2 54.34(13) . . . . C6C O7C C8C C9C -175.78(12) . . . . O7C C8C C9C O1C 66.08(16) . . . 2_575 C9C O1C C2C C3C 176.05(12) 2_575 . . . K2 O1C C2C C3C -48.07(13) . . . . K2 O4C C5C C6C 46.75(15) . . . . K2 O7C C8C C9C -51.10(13) . . . . K2 O1S C2S C3S 162.0(10) . . . . K2 O1S C5S C4S -145.4(14) . . . . K2 C2S C3S C4S 11(2) . . . . K2 O1SA C2SA C3SA -156.3(5) . . . . K2 O1SA C5SA C4SA 176.1(5) . . . . O1K C2K C3K O4K 67.09(14) . . . . C2K C3K O4K K1 -51.91(12) . . . . C2K C3K O4K C5K 177.39(11) . . . . C3K O4K C5K C6K -179.83(11) . . . . O4K C5K C6K O7K -67.89(15) . . . . C5K C6K O7K K1 50.19(12) . . . . C5K C6K O7K C8K -177.22(11) . . . . C6K O7K C8K C9K -179.17(11) . . . . O7K C8K C9K O1K 63.39(15) . . . 2_556 C9K O1K C2K C3K 177.62(11) 2_556 . . . O1S C2S C3S C4S -12.2(14) . . . . C2S O1S C5S C4S 17.0(19) . . . . C2S C3S C4S C5S 22.4(17) . . . . C3S C4S C5S O1S -24.3(19) . . . . C5S O1S C2S K2 -164.7(15) . . . . C5S O1S C2S C3S -2.7(15) . . . . O1SA C2SA C3SA C4SA -30.1(6) . . . . C2SA O1SA C5SA C4SA 12.5(6) . . . . C2SA C3SA C4SA C5SA 36.2(7) . . . . C3SA C4SA C5SA O1SA -30.6(7) . . . . C5SA O1SA C2SA C3SA 11.6(6) . . . . O1S' C2S' C3S' C4S' 11.9(17) . . . . C2S' O1S' C5S' C4S' 26.3(18) . . . . C2S' C3S' C4S' C5S' 2.4(19) . . . . C3S' C4S' C5S' O1S' -17.5(19) . . . . C5S' O1S' C2S' C3S' -22.7(16) . . . . O1SB C2SB C3SB C4SB 23.1(11) . . . . C2SB O1SB C5SB C4SB -7.9(11) . . . . C2SB C3SB C4SB C5SB -27.7(11) . . . . C3SB C4SB C5SB O1SB 22.3(10) . . . . C5SB O1SB C2SB C3SB -10.1(11) . . . .