#------------------------------------------------------------------------------ #$Date: 2021-10-07 02:12:10 +0300 (Thu, 07 Oct 2021) $ #$Revision: 269806 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708524.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_7708524 loop_ _publ_author_name 'Casper, Larissa Alina' 'Ebel, Viktoria' 'Linseis, Michael' 'Winter, Rainer' _publ_section_title ; Five Shades of Green: Substituent Influence on the (Spectro-) Electrochemical Properties of Diferrocenylphenyl Methylium Dyes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03009D _journal_year 2021 _chemical_formula_moiety '2(C33 H22 F13 Fe2), 2(C32 H12 B F24)' _chemical_formula_sum 'C130 H68 B2 F74 Fe4' _chemical_formula_weight 3280.86 _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 _audit_creation_date 2021-06-09 _audit_creation_method ; Olex2 1.2-alpha (compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532) ; _audit_update_record ; 2021-07-09 deposited with the CCDC. 2021-10-06 downloaded from the CCDC. ; _cell_angle_alpha 78.080(6) _cell_angle_beta 85.474(6) _cell_angle_gamma 66.115(5) _cell_formula_units_Z 1 _cell_length_a 13.5975(8) _cell_length_b 14.2300(10) _cell_length_c 19.8660(15) _cell_measurement_reflns_used 27096 _cell_measurement_temperature 100 _cell_measurement_theta_max 24.24 _cell_measurement_theta_min 2.70 _cell_volume 3438.9(4) _computing_cell_refinement ; X-Area Recipe 1.33.0.0 (STOE, 2015) ; _computing_data_collection ; X-Area WinXpose 2.0.22.0 (STOE, 2016) ; _computing_data_reduction ; X-Area Integrate 1.74.2.0 (STOE, 2018) X-Area LANA 1.75.3.0 (STOE, 2018) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.0 _diffrn_detector_area_resol_mean 6.67 _diffrn_detector_type 'STOE Imaging Plate' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_details ; 418 frames, detector distance = 80 mm ; _diffrn_measurement_device '2-circle diffractometer' _diffrn_measurement_device_type 'STOE IPDS 2T' _diffrn_measurement_method 'rotation method, \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0944 _diffrn_reflns_av_unetI/netI 0.1139 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.974 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 32324 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.974 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.743 _diffrn_reflns_theta_min 2.378 _exptl_absorpt_coefficient_mu 0.562 _exptl_absorpt_correction_T_max 0.9526 _exptl_absorpt_correction_T_min 0.0096 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(\m~2~-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. ; _exptl_crystal_colour green _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.584 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1628 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.133 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.583 _refine_diff_density_min -0.672 _refine_diff_density_rms 0.121 _refine_ls_extinction_coef 0.0030(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)' _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1113 _refine_ls_number_reflns 15784 _refine_ls_number_restraints 331 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.2232 _refine_ls_R_factor_gt 0.1202 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3318 _refine_ls_wR_factor_ref 0.3944 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6048 _reflns_number_total 15784 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03009d2.cif _cod_data_source_block lc62 _cod_database_code 7708524 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.946 _shelx_estimated_absorpt_t_min 0.896 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C65-C63 \\sim C65A-C63A with sigma of 0.04 F37-C62 \\sim F37A-C62A with sigma of 0.04 C60-C62 \\sim C60-C62A with sigma of 0.04 C61-C63 \\sim C61A-C63A with sigma of 0.04 C58-C63 \\sim C58-C63A with sigma of 0.02 F35-C62 \\sim F35A-C62A with sigma of 0.04 C60-C61 \\sim C60-C61A with sigma of 0.02 C62-F36 \\sim C62A-F36A with sigma of 0.04 F35-C65 \\sim F35A-C65A with sigma of 0.02 C58-C62 \\sim C58-C62A with sigma of 0.04 F37-C65 \\sim F37A-C65A with sigma of 0.02 F35-F37 \\sim F35A-F37A with sigma of 0.04 F35-F36 \\sim F35A-F36A with sigma of 0.04 F37-F36 \\sim F37A-F36A with sigma of 0.04 C62-C65 \\sim C62A-C65A with sigma of 0.02 C65-C61 \\sim C65A-C61A with sigma of 0.04 C62-C61 \\sim C62A-C61A with sigma of 0.02 C62-C63 \\sim C62A-C63A with sigma of 0.02 C65-F36 \\sim C65A-F36A with sigma of 0.02 F13-C33 \\sim F12-C33 \\sim F11-C33 with sigma of 0.001 F31-C57 \\sim F31A-C57 with sigma of 0.02 F31-F30 \\sim F31A-F30A with sigma of 0.02 F29-C57 \\sim F29A-C57 with sigma of 0.02 C57-F30 \\sim C57-F30A with sigma of 0.04 C33-F12 \\sim C33-F13 \\sim C33-F11 with sigma of 0.001 C60-C64 \\sim C60-C64A with sigma of 0.02 C64-F33 \\sim C64A-F33A with sigma of 0.02 C60-F32 \\sim C60-F32A with sigma of 0.04 F32-F33 \\sim F32A-F33A with sigma of 0.04 F34-F33 \\sim F34A-F33A with sigma of 0.04 C60-F34 \\sim C60-F34A with sigma of 0.04 C60-F33 \\sim C60-F33A with sigma of 0.04 F32-F34 \\sim F32A-F34A with sigma of 0.04 F32-C64 \\sim F32A-C64A with sigma of 0.001 C64-F34 \\sim C64A-F34A with sigma of 0.001 C38-F18 \\sim C38-F18A with sigma of 0.04 C38-C41 \\sim C38-C41A with sigma of 0.02 F17-C41 \\sim F17A-C41A with sigma of 0.02 F18-C41 \\sim F18A-C41A with sigma of 0.02 F18-F19 \\sim F18A-F19A with sigma of 0.04 F19-C41 \\sim F19A-C41A with sigma of 0.02 C38-F17 \\sim C38-F17A with sigma of 0.04 F17-F18 \\sim F17A-F18A with sigma of 0.04 F17-F19 \\sim F17A-F19A with sigma of 0.04 C38-F19 \\sim C38-F19A with sigma of 0.04 3. Rigid body (RIGU) restrains F36, F35A, F36A, C65A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F35, F37, C65, F37A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C58, C59, C60, C61A, C62A, C63A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C58, C59, C60, C61, C62, C63 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F11, F12, F13, C33 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F1, F2, F3, F4, F5, F6, F7, F8, C28, C29, C30, C31, F9, F10, C32 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F32A, F33A, F34A, C64A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 F32, F33, F34, C64 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C57, F29A, F30A, F31A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C57, F29, F30, F31 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 4. Others Sof(F35A)=Sof(F36A)=Sof(F37A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(C63A)= Sof(H63A)=Sof(C65A)=1-FVAR(1) Sof(F35)=Sof(F36)=Sof(F37)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(C63)=Sof(H63)= Sof(C65)=FVAR(1) Sof(F29A)=Sof(F30A)=Sof(F31A)=1-FVAR(2) Sof(F29)=Sof(F30)=Sof(F31)=FVAR(2) Sof(F32A)=Sof(F33A)=Sof(F34A)=Sof(C64A)=1-FVAR(3) Sof(F32)=Sof(F33)=Sof(F34)=Sof(C64)=FVAR(3) Sof(F17A)=Sof(F18A)=Sof(F19A)=Sof(C41A)=1-FVAR(4) Sof(F17)=Sof(F18)=Sof(F19)=Sof(C41)=FVAR(4) 5.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C35(H35), C37(H37), C39(H39), C43(H43), C45(H45), C47(H47), C51(H51), C53(H53), C55(H55), C59(H59), C61(H61), C63(H63), C61A(H61A), C63A(H63A) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL lc62_a.res in P-1 lc62.res created by SHELXL-2017/1 at 09:57:39 on 09-Jun-2021 REM Old TITL lc62_a.res in P-1 REM SHELXT solution in P-1: R1 0.289, Rweak 0.051, Alpha 0.128 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C85 B10 F18A Fe2 CELL 0.71073 13.5975 14.23 19.866 78.08 85.474 66.115 ZERR 1 0.0008 0.001 0.0015 0.006 0.006 0.005 LATT 1 SFAC C H B F Fe UNIT 130 68 2 74 4 SADI 0.04 C65 C63 C65A C63A SADI 0.04 F37 C62 F37A C62A SADI 0.04 C60 C62 C60 C62A SADI 0.04 C61 C63 C61A C63A SADI C58 C63 C58 C63A SADI 0.04 F35 C62 F35A C62A SADI C60 C61 C60 C61A SADI 0.04 C62 F36 C62A F36A SADI F35 C65 F35A C65A SADI 0.04 C58 C62 C58 C62A SADI F37 C65 F37A C65A SADI 0.04 F35 F37 F35A F37A SADI 0.04 F35 F36 F35A F36A SADI 0.04 F37 F36 F37A F36A SADI C62 C65 C62A C65A SADI 0.04 C65 C61 C65A C61A SADI C62 C61 C62A C61A SADI C62 C63 C62A C63A SADI C65 F36 C65A F36A SADI 0.001 F13 C33 F12 C33 F11 C33 SADI F31 C57 F31A C57 SADI F31 F30 F31A F30A SADI F29 C57 F29A C57 SADI 0.04 C57 F30 C57 F30A SADI 0.001 C33 F12 C33 F13 C33 F11 SADI C60 C64 C60 C64A SADI C64 F33 C64A F33A SADI 0.04 C60 F32 C60 F32A SADI 0.04 F32 F33 F32A F33A SADI 0.04 F34 F33 F34A F33A SADI 0.04 C60 F34 C60 F34A SADI 0.04 C60 F33 C60 F33A SADI 0.04 F32 F34 F32A F34A SADI 0.001 F32 C64 F32A C64A SADI 0.001 C64 F34 C64A F34A SADI 0.04 C38 F18 C38 F18A SADI C38 C41 C38 C41A SADI F17 C41 F17A C41A SADI F18 C41 F18A C41A SADI 0.04 F18 F19 F18A F19A SADI F19 C41 F19A C41A SADI 0.04 C38 F17 C38 F17A SADI 0.04 F17 F18 F17A F18A SADI 0.04 F17 F19 F17A F19A SADI 0.04 C38 F19 C38 F19A RIGU 0.001 0.001 F36 F35A F36A C65A RIGU 0.001 0.001 F35 F37 C65 F37A RIGU 0.001 0.001 C58 C59 C60 C61A > C63A RIGU 0.001 0.001 C58 C59 C60 C61 > C63 RIGU 0.001 0.001 F11 F12 F13 C33 RIGU 0.001 0.001 F1 > F8 C28 > C31 F9 F10 C32 RIGU 0.001 0.001 F32A F33A F34A C64A RIGU 0.001 0.001 F32 F33 F34 C64 RIGU 0.001 0.001 C57 F29A > F31A RIGU 0.001 0.001 C57 F29 > F31 L.S. 10 PLAN 1 SIZE 0.1 0.133 0.2 TEMP -173.15 CONF BOND list 4 MORE -1 ABIN BOND $H fmap 2 acta OMIT 0 2 0 OMIT 1 1 5 OMIT -3 -1 4 OMIT 1 1 2 OMIT 1 0 2 REM REM REM WGHT 0.200000 EXTI 0.003023 FVAR 0.27096 0.44440 0.53973 0.50896 0.38494 FE1 5 -0.059095 1.269953 0.213030 11.00000 0.05964 0.06798 = 0.08266 -0.01301 -0.00511 -0.02827 FE2 5 0.160112 0.859812 0.155901 11.00000 0.06789 0.05811 = 0.07427 -0.00734 -0.00199 -0.02063 F1 4 -0.061025 0.883613 0.533113 11.00000 0.11312 0.15294 = 0.07278 -0.00701 0.01645 -0.06273 F2 4 0.109228 0.844759 0.545484 11.00000 0.12680 0.14480 = 0.06148 -0.00126 -0.01173 -0.07512 F3 4 0.043329 0.687121 0.584761 11.00000 0.09805 0.14164 = 0.06613 -0.00390 -0.00206 -0.05840 F4 4 -0.025919 0.714365 0.483288 11.00000 0.11759 0.15131 = 0.08895 -0.00002 -0.02307 -0.07711 F5 4 0.239406 0.667398 0.512311 11.00000 0.10916 0.15919 = 0.15557 -0.05516 0.01675 -0.07847 F6 4 0.156524 0.665862 0.423093 11.00000 0.15172 0.16535 = 0.08478 -0.02377 0.02179 -0.06954 F7 4 0.208449 0.504034 0.586846 11.00000 0.09929 0.15299 = 0.07536 -0.03022 0.00325 -0.05335 F8 4 0.096977 0.506874 0.514106 11.00000 0.10966 0.13583 = 0.14126 -0.02733 -0.01859 -0.06880 F14 4 0.744863 0.038827 0.050048 11.00000 0.07044 0.10457 = 0.14733 -0.05782 0.00588 -0.02906 F15 4 0.745746 0.188363 0.053563 11.00000 0.08243 0.11918 = 0.12088 -0.03314 0.02983 -0.05754 F16 4 0.771595 0.075535 0.144754 11.00000 0.06151 0.12933 = 0.11375 -0.02843 -0.01825 -0.01560 F20 4 -0.020199 0.644488 0.037453 11.00000 0.08270 0.14540 = 0.11073 0.00293 -0.02278 -0.01052 F21 4 0.113629 0.522530 0.004930 11.00000 0.12283 0.09157 = 0.07617 -0.01454 -0.02735 -0.02158 F23 4 -0.083237 0.587171 0.284105 11.00000 0.07396 0.23139 = 0.15878 -0.10263 0.04531 -0.06813 F24 4 0.045476 0.498096 0.353102 11.00000 0.13147 0.24443 = 0.10444 -0.04709 0.05566 -0.04906 F25 4 0.017688 0.653372 0.311870 11.00000 0.19096 0.19007 = 0.17337 -0.12279 0.08789 -0.09860 F26 4 0.633350 0.636456 0.057848 11.00000 0.15091 0.13985 = 0.09270 -0.00497 0.00848 -0.11127 F27 4 0.493917 0.638125 0.015086 11.00000 0.07761 0.09221 = 0.06863 0.01159 0.00018 -0.01960 F28 4 0.638612 0.499908 0.027781 11.00000 0.08956 0.08418 = 0.07536 0.00361 0.01558 -0.02570 F40 4 0.129003 0.660965 0.014206 11.00000 0.14749 0.10196 = 0.08996 0.02508 -0.02588 -0.06358 C1 1 0.047818 1.040065 0.223536 11.00000 0.04774 0.06978 = 0.07266 -0.01065 -0.00580 -0.02283 C2 1 0.072552 1.131157 0.211071 11.00000 0.05711 0.06816 = 0.11997 -0.01361 0.01819 -0.02529 C3 1 0.059163 1.206877 0.145410 11.00000 0.08763 0.06859 = 0.11542 -0.01100 0.04118 -0.03594 AFIX 43 H3 2 0.047657 1.198742 0.100792 11.00000 -1.20000 AFIX 0 C4 1 0.067333 1.293432 0.164065 11.00000 0.07645 0.07526 = 0.22582 -0.00188 0.02852 -0.04420 AFIX 43 H4 2 0.064321 1.354938 0.132880 11.00000 -1.20000 AFIX 0 C5 1 0.080353 1.275984 0.234229 11.00000 0.08138 0.08087 = 0.20664 -0.03132 -0.03257 -0.03771 AFIX 43 H5 2 0.086580 1.324482 0.258314 11.00000 -1.20000 AFIX 0 C6 1 0.083065 1.181386 0.264000 11.00000 0.07251 0.07994 = 0.15331 -0.03206 -0.02971 -0.03030 AFIX 43 H6 2 0.090638 1.152650 0.311858 11.00000 -1.20000 AFIX 0 C7 1 -0.204730 1.255203 0.228337 11.00000 0.05911 0.08020 = 0.07590 0.00408 -0.01386 -0.03017 AFIX 43 H7 2 -0.216388 1.192600 0.233711 11.00000 -1.20000 AFIX 0 C8 1 -0.204735 1.323508 0.164883 11.00000 0.06146 0.10079 = 0.07389 -0.01592 -0.01654 -0.03226 AFIX 43 H8 2 -0.216217 1.314190 0.120601 11.00000 -1.20000 AFIX 0 C9 1 -0.184434 1.408799 0.179267 11.00000 0.06393 0.07831 = 0.10618 -0.00991 -0.02306 -0.01768 AFIX 43 H9 2 -0.181918 1.466452 0.146191 11.00000 -1.20000 AFIX 0 C10 1 -0.168883 1.392704 0.250579 11.00000 0.07634 0.06962 = 0.10883 -0.02556 -0.02710 -0.00834 AFIX 43 H10 2 -0.151576 1.436031 0.273886 11.00000 -1.20000 AFIX 0 C11 1 -0.184170 1.297111 0.282472 11.00000 0.06550 0.10036 = 0.08527 -0.01397 -0.01228 -0.02588 AFIX 43 H11 2 -0.180990 1.268378 0.330270 11.00000 -1.20000 AFIX 0 C12 1 0.034326 0.993977 0.171177 11.00000 0.06695 0.06378 = 0.07680 -0.00977 0.00237 -0.01854 C13 1 0.004837 0.900703 0.185265 11.00000 0.07403 0.07919 = 0.06960 0.00216 -0.00532 -0.03534 AFIX 43 H13 2 -0.018769 0.872854 0.228023 11.00000 -1.20000 AFIX 0 C14 1 0.018546 0.861303 0.123064 11.00000 0.08106 0.05939 = 0.08298 -0.01051 -0.01241 -0.01596 AFIX 43 H14 2 0.003086 0.804592 0.116113 11.00000 -1.20000 AFIX 0 C15 1 0.059873 0.923583 0.073563 11.00000 0.07469 0.07919 = 0.10809 -0.02464 -0.02369 0.01117 AFIX 43 H15 2 0.078694 0.912462 0.027922 11.00000 -1.20000 AFIX 0 C16 1 0.069527 1.003743 0.100381 11.00000 0.08168 0.06755 = 0.06575 -0.00652 -0.00335 -0.01795 AFIX 43 H16 2 0.094547 1.054808 0.076389 11.00000 -1.20000 AFIX 0 C17 1 0.302274 0.833978 0.202368 11.00000 0.06516 0.08383 = 0.10916 -0.02551 -0.00872 -0.02306 AFIX 43 H17 2 0.317409 0.881125 0.223148 11.00000 -1.20000 AFIX 0 C18 1 0.260976 0.759993 0.236060 11.00000 0.07366 0.08906 = 0.07261 0.00663 -0.01439 -0.02059 AFIX 43 H18 2 0.241979 0.749463 0.283232 11.00000 -1.20000 AFIX 0 C19 1 0.253010 0.703715 0.185948 11.00000 0.07017 0.05429 = 0.12166 -0.00562 -0.01400 -0.01909 AFIX 43 H19 2 0.226243 0.650195 0.194666 11.00000 -1.20000 AFIX 0 C20 1 0.290351 0.739244 0.122666 11.00000 0.06284 0.07819 = 0.08865 -0.00477 -0.01029 -0.00341 AFIX 43 H20 2 0.297149 0.712996 0.081519 11.00000 -1.20000 AFIX 0 C21 1 0.316996 0.825429 0.132602 11.00000 0.06911 0.07361 = 0.11575 0.00672 0.01107 -0.02193 AFIX 43 H21 2 0.340346 0.868436 0.097742 11.00000 -1.20000 AFIX 0 C22 1 0.042074 0.989476 0.296337 11.00000 0.06270 0.07595 = 0.07837 -0.00838 -0.00377 -0.03206 C23 1 -0.048895 0.976573 0.322566 11.00000 0.06198 0.09344 = 0.06668 -0.01061 0.00032 -0.03446 AFIX 43 H23 2 -0.111185 1.002354 0.294443 11.00000 -1.20000 AFIX 0 C24 1 -0.050344 0.925107 0.391223 11.00000 0.06606 0.10986 = 0.07787 -0.01372 0.00265 -0.03057 AFIX 43 H24 2 -0.112143 0.913275 0.409013 11.00000 -1.20000 AFIX 0 C25 1 0.040088 0.891970 0.432449 11.00000 0.10467 0.08953 = 0.06308 -0.00519 -0.00733 -0.04093 C26 1 0.131936 0.904456 0.406852 11.00000 0.06118 0.11513 = 0.06980 -0.01085 -0.01513 -0.03751 AFIX 43 H26 2 0.194118 0.879328 0.434994 11.00000 -1.20000 AFIX 0 C27 1 0.131816 0.954890 0.338573 11.00000 0.05886 0.09897 = 0.07867 -0.00502 -0.01392 -0.04104 AFIX 43 H27 2 0.194035 0.965783 0.320642 11.00000 -1.20000 AFIX 0 C28 1 0.036386 0.835838 0.506436 11.00000 0.10969 0.14253 = 0.04970 -0.01275 0.00352 -0.06472 C29 1 0.053659 0.718692 0.516577 11.00000 0.10161 0.14485 = 0.06212 -0.01126 -0.00427 -0.06681 C30 1 0.156192 0.645814 0.493743 11.00000 0.11109 0.14704 = 0.08432 -0.02829 0.01591 -0.07787 C31 1 0.187690 0.525653 0.518741 11.00000 0.10136 0.14600 = 0.07525 -0.03326 0.00357 -0.06886 C34 1 0.445581 0.275694 0.158240 11.00000 0.05533 0.05037 = 0.05459 0.00763 -0.01272 -0.02459 C35 1 0.552975 0.231954 0.141722 11.00000 0.06271 0.06218 = 0.06163 -0.00106 -0.00726 -0.02901 AFIX 43 H35 2 0.600623 0.256025 0.158129 11.00000 -1.20000 AFIX 0 C36 1 0.595138 0.154492 0.102324 11.00000 0.05686 0.05385 = 0.06247 -0.00442 -0.00048 -0.02060 C37 1 0.531268 0.119531 0.074135 11.00000 0.06029 0.06472 = 0.07726 -0.01828 0.00632 -0.02668 AFIX 43 H37 2 0.560632 0.066641 0.047161 11.00000 -1.20000 AFIX 0 C38 1 0.419526 0.165132 0.086642 11.00000 0.05668 0.06849 = 0.11147 -0.02143 -0.00983 -0.02997 C39 1 0.375264 0.239217 0.127762 11.00000 0.06639 0.06723 = 0.07619 -0.01140 -0.00597 -0.03391 AFIX 43 H39 2 0.300118 0.266471 0.136351 11.00000 -1.20000 AFIX 0 C40 1 0.711036 0.116527 0.087635 11.00000 0.07268 0.08369 = 0.08469 -0.03162 0.00070 -0.03197 C42 1 0.269167 0.433416 0.196992 11.00000 0.07215 0.05756 = 0.06011 -0.00762 -0.00233 -0.03420 C43 1 0.228814 0.476462 0.130784 11.00000 0.06161 0.05320 = 0.06615 -0.00261 -0.00869 -0.02298 AFIX 43 H43 2 0.275608 0.456792 0.093378 11.00000 -1.20000 AFIX 0 C44 1 0.122095 0.547792 0.116170 11.00000 0.06496 0.05327 = 0.06376 -0.00546 -0.00780 -0.01789 C45 1 0.052153 0.575319 0.169519 11.00000 0.07158 0.06953 = 0.11937 -0.03340 -0.00914 -0.02486 AFIX 43 H45 2 -0.021505 0.619952 0.160970 11.00000 -1.20000 AFIX 0 C46 1 0.092537 0.535766 0.236619 11.00000 0.08101 0.09438 = 0.08160 -0.02972 0.01766 -0.04709 C47 1 0.198770 0.465526 0.249843 11.00000 0.06080 0.09028 = 0.07203 -0.02216 0.00259 -0.03468 AFIX 43 H47 2 0.223432 0.439098 0.296112 11.00000 -1.20000 AFIX 0 C48 1 0.086800 0.592597 0.043476 11.00000 0.06347 0.07354 = 0.10054 -0.00438 -0.01038 -0.02010 C49 1 0.016516 0.568959 0.293845 11.00000 0.09297 0.12230 = 0.10603 -0.05150 0.02761 -0.03696 C50 1 0.460526 0.436187 0.201748 11.00000 0.05650 0.05122 = 0.06012 0.00097 -0.00798 -0.02106 C51 1 0.494628 0.473873 0.136334 11.00000 0.06223 0.06403 = 0.04593 -0.00419 0.00112 -0.02399 AFIX 43 H51 2 0.486446 0.448560 0.097371 11.00000 -1.20000 AFIX 0 C52 1 0.539218 0.546269 0.128471 11.00000 0.06477 0.05884 = 0.05833 0.00512 -0.00547 -0.02974 C53 1 0.554284 0.585074 0.182575 11.00000 0.07152 0.07031 = 0.06430 0.00113 -0.00262 -0.03900 AFIX 43 H53 2 0.586699 0.634192 0.175989 11.00000 -1.20000 AFIX 0 C54 1 0.521274 0.551086 0.246652 11.00000 0.09530 0.07120 = 0.07779 -0.01801 -0.02242 -0.03785 C55 1 0.470523 0.480475 0.256734 11.00000 0.07876 0.08655 = 0.05245 -0.01764 0.00128 -0.04107 AFIX 43 H55 2 0.442944 0.462639 0.300724 11.00000 -1.20000 AFIX 0 C56 1 0.579618 0.580150 0.058360 11.00000 0.07448 0.06696 = 0.06906 0.00676 -0.00484 -0.04137 C57 1 0.539765 0.584861 0.309438 11.00000 0.11183 0.11877 = 0.10110 -0.03259 -0.02509 -0.04628 C58 1 0.420592 0.280514 0.284252 11.00000 0.07735 0.07665 = 0.05687 -0.00098 -0.00621 -0.03915 C59 1 0.517473 0.247057 0.321907 11.00000 0.07623 0.09851 = 0.06395 0.00865 -0.00931 -0.04686 AFIX 43 H59 2 0.568234 0.276353 0.304885 11.00000 -1.20000 AFIX 0 C60 1 0.540096 0.174874 0.381221 11.00000 0.08229 0.11498 = 0.05623 0.01021 -0.01218 -0.05144 B1 3 0.398203 0.355287 0.209745 11.00000 0.07018 0.06653 = 0.06011 0.00873 -0.00787 -0.03838 PART 1 F9 4 0.376915 0.477491 0.492942 11.00000 0.12252 0.19707 = 0.24490 -0.05896 0.06415 -0.05617 F10 4 0.250602 0.460591 0.420629 11.00000 0.24961 0.21302 = 0.09928 -0.06564 0.01716 -0.04194 F11 4 0.239786 0.308001 0.527305 11.00000 0.19590 0.21672 = 0.47587 -0.10830 -0.02970 -0.08527 F12 4 0.355119 0.320556 0.575937 11.00000 0.23840 0.28111 = 0.22217 -0.07975 -0.00482 -0.10168 F13 4 0.386517 0.278790 0.488651 11.00000 0.24618 0.32464 = 0.28893 -0.15899 0.03322 -0.01207 F17 4 0.260839 0.183936 0.034463 51.00000 0.09610 0.12870 = 0.20595 -0.10279 0.00159 -0.04362 F18 4 0.304890 0.073451 0.128928 51.00000 0.05515 0.09912 = 0.20301 -0.07747 0.03007 -0.05891 F19 4 0.397505 0.033816 0.041340 51.00000 0.12316 0.19125 = 0.22080 -0.16361 0.07599 -0.11218 F29 4 0.614681 0.526934 0.350889 31.00000 0.11838 0.17607 = 0.11739 -0.04855 -0.03328 -0.01454 F30 4 0.521686 0.694715 0.291404 31.00000 0.16341 0.12625 = 0.10240 -0.06319 0.00715 -0.07164 F31 4 0.444958 0.606933 0.352684 31.00000 0.11725 0.07978 = 0.08319 -0.03266 -0.02614 -0.02506 F32 4 0.652928 0.245793 0.423085 41.00000 0.12726 0.20353 = 0.09992 0.00595 -0.06058 -0.07580 F33 4 0.727001 0.098719 0.393838 41.00000 0.12288 0.18626 = 0.13495 0.02590 -0.03282 -0.03012 F34 4 0.640715 0.115097 0.487948 41.00000 0.12599 0.23229 = 0.10093 0.02888 -0.05873 -0.07843 F35 4 0.422086 -0.050981 0.409786 21.00000 0.11113 0.12174 = 0.12331 0.05127 -0.05175 -0.06754 F36 4 0.263671 0.079746 0.399639 21.00000 0.09067 0.08327 = 0.05860 0.02165 -0.01023 -0.05499 F37 4 0.352985 0.010806 0.309292 21.00000 0.11887 0.10800 = 0.10571 0.02218 -0.03316 -0.07018 C32 1 0.277899 0.456873 0.484209 11.00000 0.14733 0.16191 = 0.08955 -0.03336 0.03505 -0.05643 C33 1 0.310212 0.348664 0.516167 11.00000 0.18362 0.22023 = 0.20631 -0.11857 0.02453 -0.08115 C41 1 0.342465 0.116916 0.074453 51.00000 0.07786 0.12046 = 0.16071 -0.04273 -0.04024 -0.05451 C61 1 0.508923 0.090908 0.392157 21.00000 0.08913 0.11466 = 0.07750 0.03137 -0.03476 -0.05422 AFIX 43 H61 2 0.547677 0.024766 0.420231 21.00000 -1.20000 AFIX 0 C62 1 0.413350 0.115567 0.356756 21.00000 0.07233 0.06992 = 0.06993 0.01198 -0.02242 -0.02603 C63 1 0.382354 0.197017 0.298486 21.00000 0.06626 0.06364 = 0.07011 0.00910 -0.01824 -0.02573 AFIX 43 H63 2 0.333579 0.197168 0.266717 21.00000 -1.20000 AFIX 0 C64 1 0.637666 0.165018 0.420028 41.00000 0.09036 0.18286 = 0.09613 0.01572 -0.05694 -0.05176 C65 1 0.359736 0.041718 0.369661 21.00000 0.07566 0.10816 = 0.08631 0.03192 -0.02126 -0.05725 PART 0 PART 2 F17A 4 0.250337 0.213753 0.033841 -51.00000 0.07289 0.09717 = 0.09677 -0.04634 0.00332 -0.03983 F18A 4 0.328633 0.056453 0.085712 -51.00000 0.26371 0.07892 = 0.46312 0.03339 -0.23614 -0.08292 F19A 4 0.385209 0.109072 -0.013158 -51.00000 0.07742 0.17776 = 0.28932 -0.14707 0.00514 -0.04352 F29A 4 0.587134 0.502968 0.359730 -31.00000 0.09449 0.12870 = 0.10244 -0.02716 -0.03256 -0.05346 F30A 4 0.631070 0.612251 0.297090 -31.00000 0.11504 0.10581 = 0.09238 -0.02596 -0.04240 -0.04571 F31A 4 0.468213 0.666563 0.328417 -31.00000 0.12766 0.13315 = 0.13565 -0.04570 -0.02007 -0.03299 F32A 4 0.648903 0.190531 0.460055 -41.00000 0.09067 0.14618 = 0.10378 -0.00369 -0.01790 -0.03752 F33A 4 0.728733 0.142619 0.370728 -41.00000 0.04964 0.13637 = 0.08841 0.02742 -0.01659 -0.03506 F34A 4 0.685004 0.032852 0.448100 -41.00000 0.08839 0.11453 = 0.13704 0.03108 0.01158 -0.02341 F35A 4 0.284948 0.121326 0.487169 -21.00000 0.11979 0.25712 = 0.04453 0.05074 -0.02106 -0.12859 F36A 4 0.175212 0.232395 0.407859 -21.00000 0.09681 0.22050 = 0.10011 0.05772 -0.02113 -0.09112 F37A 4 0.270376 0.071102 0.391181 -21.00000 0.13403 0.26869 = 0.12737 0.00304 -0.00924 -0.14893 C41A 1 0.345182 0.136087 0.049486 -51.00000 0.07375 0.06439 = 0.19557 -0.07587 0.03687 -0.00634 C61A 1 0.460399 0.146092 0.417918 -21.00000 0.07922 0.10519 = 0.06243 0.01449 -0.01326 -0.04553 AFIX 43 H61A 2 0.474702 0.102825 0.462377 -21.00000 -1.20000 AFIX 0 C62A 1 0.359106 0.183490 0.386588 -21.00000 0.07425 0.09036 = 0.04520 -0.00661 -0.00210 -0.03596 C63A 1 0.337893 0.250210 0.321354 -21.00000 0.08075 0.08966 = 0.04702 -0.00520 -0.01022 -0.04895 AFIX 43 H63A 2 0.268518 0.275798 0.301294 -21.00000 -1.20000 AFIX 0 C64A 1 0.649827 0.137184 0.416376 -41.00000 0.05823 0.11298 = 0.07821 0.02123 -0.00989 -0.02765 C65A 1 0.272478 0.151951 0.418086 -21.00000 0.09654 0.21304 = 0.04596 0.04848 -0.01984 -0.09305 HKLF 4 REM lc62_a.res in P-1 REM R1 = 0.1202 for 6048 Fo > 4sig(Fo) and 0.2232 for all 15784 data REM 1113 parameters refined using 331 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.583, deepest hole -0.672, 1-sigma level 0.121 Q1 1 0.3637 0.5550 0.4187 11.00000 0.05 1.58 ; _shelx_res_checksum 7757 _shelx_hkl_file ; -12 -16 -13 3.26 2.63 -12 -14 -12 0.12 2.26 -10 -16 -10 3.25 2.99 -10 -12 -8 6.89 1.78 -9 -15 -8 2.39 2.59 -9 1 -15 3.24 2.71 -8 -15 -7 1.41 2.89 -8 -13 -6 -1.16 2.37 -8 -9 -5 84.49 1.49 -8 -8 -5 -1.25 1.05 -8 2 -14 28.12 3.03 -8 3 -18 1.35 3.89 -7 -16 -7 1.37 3.47 -7 -13 -5 21.04 2.44 -7 2 -11 3.46 2.20 -6 4 -13 27.29 3.02 -6 5 -17 1.72 3.75 -5 -8 -2 21.60 1.68 -5 5 -13 5.84 2.93 -4 -13 -3 2.77 2.83 -4 6 -13 6.58 3.61 -4 7 -18 -2.83 4.60 -3 -17 -6 0.77 4.55 -3 -16 -5 2.50 3.74 -3 -15 -4 1.44 3.79 -3 -12 -2 9.78 2.79 -3 2 -4 21.73 1.42 -2 -14 -3 7.44 3.89 -2 -7 0 277.11 2.50 -2 -4 0 49.40 1.28 -1 9 -16 10.04 4.35 0 -13 -2 4.43 3.55 0 -5 1 1635.67 3.86 0 -4 1 6.11 1.46 0 9 -13 12.47 3.87 1 -13 -2 3.38 3.41 1 -7 1 17.72 2.35 1 7 -6 -0.66 2.38 1 8 -8 10.25 2.82 1 10 -15 5.88 4.37 2 -13 -2 16.25 3.89 2 7 -5 385.69 3.07 2 9 -9 3.95 2.98 3 -15 -4 8.10 4.33 4 -11 -1 6.42 3.56 4 10 -9 27.70 3.63 5 -12 -2 5.81 3.98 5 -9 0 -1.54 2.98 5 -7 1 62.68 2.77 5 9 -6 36.35 2.46 5 10 -8 35.98 3.06 5 11 -11 11.05 3.83 6 11 -10 1.67 3.46 6 12 -14 1.00 4.35 7 -12 -3 3.93 4.15 7 11 -9 2.48 3.23 8 -7 0 23.36 2.83 9 -6 0 5.29 2.53 9 -2 1 5.55 1.89 9 0 1 11.30 1.40 9 12 -11 -1.90 3.71 10 12 -11 -0.47 3.50 11 -2 0 -3.14 2.16 11 12 -11 -2.41 3.27 12 9 -5 11.04 2.18 12 12 -11 0.30 3.29 14 9 -6 1.53 2.49 -13 -5 -18 2.64 2.10 -11 -5 -11 4.44 1.02 -11 -4 -12 22.37 1.49 -10 -17 -11 1.82 3.52 -10 -8 -8 3.98 0.81 -10 -2 -12 -0.15 1.68 -9 -16 -9 1.32 3.30 -9 2 -19 -2.04 3.65 -8 -16 -8 -0.53 3.43 -7 -18 -9 -6.23 4.33 -7 -17 -8 -2.78 3.87 -7 1 -9 27.64 1.91 -7 3 -13 11.58 2.65 -7 4 -17 -0.12 3.51 -6 -14 -5 -4.36 2.84 -6 -9 -3 6.26 1.53 -6 -6 -3 67.45 1.06 -6 0 -6 375.67 1.98 -5 -15 -5 0.83 3.32 -5 4 -10 23.29 2.75 -5 6 -17 -0.25 3.67 -4 4 -8 30.46 2.40 -4 5 -10 38.87 2.63 -4 7 -17 4.27 4.21 -3 -9 -1 86.84 2.56 -3 1 -3 104.94 1.29 -3 3 -5 0.07 1.70 -3 5 -8 7.90 2.43 -3 7 -13 3.50 3.88 -2 -17 -6 -3.56 4.30 -2 -16 -5 -2.69 3.85 -2 -15 -4 1.39 4.01 -2 -6 0 457.59 2.52 -2 -5 0 8.21 1.42 -2 4 -5 -0.40 2.08 -2 8 -14 -4.28 3.84 -1 -17 -6 2.63 4.56 -1 -14 -3 6.81 3.86 -1 -11 -1 2.22 2.80 0 -14 -3 17.31 3.94 0 5 -4 193.01 2.41 1 -16 -5 4.72 4.36 1 -14 -3 3.03 4.35 1 10 -14 -0.44 3.90 2 -15 -4 -0.45 4.26 2 -14 -3 5.30 3.85 2 -7 1 11.64 2.42 2 10 -12 5.26 3.63 3 7 -4 167.28 2.59 3 10 -10 20.74 3.39 3 11 -14 0.62 4.04 4 -7 1 2.91 2.47 4 11 -12 3.78 3.91 5 -14 -4 1.97 4.41 5 -13 -3 2.08 4.28 5 12 -15 0.29 4.12 6 -10 -1 4.23 3.72 6 -6 1 20.61 2.54 6 10 -7 2.28 2.87 6 12 -13 0.66 4.12 7 -5 1 -0.95 2.41 7 12 -12 -2.89 3.62 8 -10 -2 -0.28 3.46 8 -4 1 -0.78 2.28 9 -9 -2 -2.15 3.66 9 -1 1 2.47 1.56 9 7 -2 122.81 1.84 9 10 -6 13.18 2.26 9 11 -8 -4.44 2.91 10 -8 -2 -2.07 3.62 10 -4 0 -0.22 2.51 10 10 -6 8.26 2.40 10 11 -8 1.11 2.63 11 -7 -2 2.24 3.31 11 -5 -1 0.43 2.78 11 -1 0 5.61 2.01 11 1 0 30.91 1.48 11 10 -6 -2.05 2.38 11 11 -8 4.39 2.52 12 -7 -3 0.36 3.57 12 -3 -1 -0.79 2.64 -13 -13 -14 0.08 1.68 -13 -11 -14 -0.06 1.16 -11 -15 -11 -1.02 2.47 -11 -13 -10 1.39 1.98 -11 -1 -18 1.96 2.55 -10 -11 -8 -0.76 1.69 -10 0 -16 2.15 2.44 -9 -17 -10 4.93 3.36 -9 -6 -7 33.52 0.65 -9 2 -18 1.22 3.40 -8 -18 -10 2.78 3.84 -8 -17 -9 1.32 3.77 -8 3 -17 6.26 3.64 -7 -8 -4 39.78 1.40 -7 -7 -4 39.64 1.11 -7 4 -16 6.44 3.58 -6 -12 -4 1.73 2.39 -6 -7 -3 24.90 1.25 -6 1 -7 55.74 1.55 -6 5 -16 2.05 3.37 -5 -18 -8 4.67 4.02 -5 -17 -7 2.12 3.64 -5 -16 -6 4.38 3.57 -5 3 -8 53.22 2.46 -5 6 -16 2.85 3.55 -4 -14 -4 3.97 3.26 -3 -13 -3 8.54 3.16 -3 6 -10 6.63 2.78 -3 8 -18 -1.91 4.41 -2 -12 -2 -0.24 3.00 -2 -10 -1 29.54 2.67 -2 1 -2 430.54 1.51 -2 6 -8 11.15 2.58 -1 -16 -5 -1.65 4.35 -1 -15 -4 1.22 3.56 -1 -8 0 77.07 2.46 -1 5 -5 80.82 2.65 -1 8 -11 36.10 3.41 -1 9 -15 -2.52 3.80 0 -16 -5 -4.09 4.43 0 -15 -4 -1.87 3.79 0 -11 -1 6.89 2.83 0 -9 0 32.26 2.35 0 7 -7 3.40 2.33 0 8 -9 -1.52 2.81 0 9 -12 7.10 3.55 0 10 -17 9.37 4.34 1 -15 -4 -0.12 3.87 1 -11 -1 0.86 2.92 1 -6 1 -0.31 2.34 1 4 -2 0.65 1.41 1 5 -3 222.78 2.20 1 9 -10 -6.64 3.11 2 -11 -1 -8.12 3.24 2 11 -16 -3.99 4.23 3 -11 -1 -2.06 3.39 3 -7 1 1.66 2.06 4 -12 -2 10.59 4.02 4 -9 0 12.53 3.10 5 8 -4 186.86 2.58 5 12 -14 0.56 4.26 6 -11 -2 -5.90 3.90 6 -8 0 0.90 2.96 6 9 -5 36.31 2.53 7 -9 -1 14.66 3.38 8 -11 -3 -2.45 3.89 8 7 -2 127.96 1.77 8 8 -3 39.31 1.94 8 10 -6 11.22 2.61 8 11 -8 22.22 2.88 8 12 -11 -6.89 3.29 9 -10 -3 -0.76 3.77 9 8 -3 74.17 1.96 10 12 -10 7.97 3.16 11 -8 -3 -0.97 3.58 11 0 0 -1.08 1.68 11 12 -10 9.92 3.14 12 -5 -2 0.16 3.04 12 3 -1 2.09 0.99 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-3 11 -3.0722 -0.0078 1 -3 12 -2.8696 0.0045 1 -3 13 1.2858 -0.0080 1 -3 14 -0.6793 -0.0039 1 -3 15 -0.1977 -0.0047 1 -3 16 1.8139 -0.0078 1 -3 17 1.1312 -0.0007 1 -3 18 0.0399 -0.0028 1 -3 19 0.0574 0.0007 1 -3 20 0.9710 0.0003 1 -3 21 0.7039 -0.0034 1 -3 22 -0.0186 0.0019 1 -3 23 -0.9107 0.0075 1 -2 0 25.9637 0.3232 1 -2 1 19.2102 -0.1305 1 -2 2 -20.5185 -0.1895 1 -2 3 -17.4067 0.0147 1 -2 4 -1.1984 -0.0151 1 -2 5 7.2510 -0.0084 1 -2 6 7.6135 -0.0173 1 -2 7 -1.0140 0.0018 1 -2 8 -2.7433 0.0307 1 -2 9 -1.3630 0.0059 1 -2 10 1.4870 0.0099 1 -2 11 1.6466 -0.0035 1 -2 12 -1.9646 0.0056 1 -2 13 -0.7503 0.0062 1 -2 14 -1.2202 -0.0099 1 -2 15 -2.0438 -0.0026 1 -2 16 1.1413 -0.0009 1 -2 17 1.9348 0.0003 1 -2 18 -0.3301 -0.0016 1 -2 19 -0.7735 -0.0022 1 -2 20 0.8035 -0.0008 1 -2 21 0.4085 -0.0014 1 -2 22 0.4243 -0.0019 1 -2 23 1.2421 0.0017 1 -2 24 -0.0845 -0.0030 1 -1 0 19.6761 0.2310 1 -1 1 62.0672 0.2076 1 -1 2 -1.8783 -0.0464 1 -1 3 -32.7725 -0.0054 1 -1 4 -11.2334 -0.0380 1 -1 5 -0.3417 -0.0511 1 -1 6 5.7438 0.0103 1 -1 7 4.9508 -0.0162 1 -1 8 1.8475 -0.0031 1 -1 9 -0.4318 0.0057 1 -1 10 -2.0417 0.0050 1 -1 11 1.5346 0.0037 1 -1 12 0.6068 0.0001 1 -1 13 -1.5620 0.0086 1 -1 14 -0.8681 -0.0029 1 -1 15 -1.5623 -0.0043 1 -1 16 -0.7995 0.0002 1 -1 17 1.3149 -0.0027 1 -1 18 1.0058 -0.0009 1 -1 19 -0.8335 0.0037 1 -1 20 -0.4445 0.0009 1 -1 21 -0.2840 -0.0017 1 -1 22 -0.4591 0.0008 1 -1 23 1.3585 0.0039 1 -1 24 1.0890 0.0035 1 0 3 -18.2009 0.0368 1 0 4 -13.4795 -0.0037 1 0 5 -8.1984 -0.0384 1 0 6 -8.0064 0.0128 1 0 7 3.1667 0.0145 1 0 8 6.3942 -0.0113 1 0 9 2.1845 0.0026 1 0 10 -2.2001 -0.0003 1 0 11 0.9361 0.0021 1 0 12 3.2344 0.0035 1 0 13 -1.0184 0.0003 1 0 14 -2.2567 -0.0014 1 0 15 -0.9255 -0.0006 1 0 16 -0.8860 -0.0006 1 0 17 -0.3462 -0.0045 1 0 18 1.1630 -0.0048 1 0 19 0.7164 0.0025 1 0 20 -0.5448 0.0032 1 0 21 -1.0391 -0.0033 1 0 22 -1.1548 -0.0019 1 0 23 0.6342 0.0022 1 0 24 1.1036 0.0064 1 0 25 0.2177 0.0013 1 1 3 6.5311 0.0024 1 1 4 4.1963 -0.0304 1 1 6 -17.3949 -0.0046 1 1 7 -9.7894 0.0046 1 1 8 6.3244 0.0059 1 1 9 4.6525 0.0094 1 1 10 -1.7095 0.0087 1 1 11 -0.8927 0.0017 1 1 12 3.1611 0.0076 1 1 13 2.0084 0.0062 1 1 14 -0.4965 0.0016 1 1 15 -0.6442 0.0041 1 1 16 -0.8922 -0.0014 1 1 17 -1.4122 -0.0060 1 1 18 -0.3486 -0.0022 1 1 19 1.1181 0.0010 1 1 20 0.8360 0.0023 1 1 21 -0.7266 -0.0018 1 1 22 -1.8010 -0.0021 1 1 23 0.0335 -0.0004 1 1 24 0.8334 0.0036 1 1 25 -0.3629 0.0012 1 2 0 -49.5633 0.0828 1 2 1 -36.7209 0.0629 1 2 2 16.3839 0.0234 1 2 3 -2.0125 -0.0146 1 2 4 4.1574 -0.0568 1 2 5 25.2555 -0.0024 1 2 6 -2.7575 -0.0100 1 2 7 -16.9987 -0.0330 1 2 8 -0.5054 -0.0055 1 2 9 3.6515 -0.0018 1 2 10 -0.4956 0.0028 1 2 11 -0.3257 0.0056 1 2 12 0.2138 0.0005 1 2 13 0.3434 0.0055 1 2 14 1.3112 0.0073 1 2 15 1.7882 0.0071 1 2 16 0.5616 0.0039 1 2 17 -0.9036 -0.0028 1 2 18 -1.1701 0.0000 1 2 19 -0.2126 0.0016 1 2 20 1.0453 0.0002 1 2 21 0.5902 -0.0008 1 2 22 -1.7251 0.0010 1 2 23 -0.7978 0.0015 1 2 24 1.4926 0.0039 1 2 25 -0.3127 0.0066 1 3 0 0.0097 -0.0961 1 3 1 -20.8779 0.1379 1 3 2 4.3127 0.0631 1 3 3 -10.6423 0.0086 1 3 4 -14.0555 0.0129 1 3 5 19.1311 0.0085 1 3 6 12.0365 -0.0015 1 3 7 -10.1316 -0.0243 1 3 8 -2.1913 -0.0105 1 3 9 1.8646 -0.0116 1 3 10 -2.4891 -0.0143 1 3 11 0.8951 0.0014 1 3 12 0.6931 -0.0037 1 3 13 -2.3747 -0.0038 1 3 14 -0.6592 0.0063 1 3 15 1.9152 0.0007 1 3 16 1.8261 -0.0024 1 3 17 0.3305 0.0011 1 3 18 -0.4457 0.0023 1 3 19 -0.5148 0.0010 1 3 20 0.1915 -0.0019 1 3 21 1.2482 -0.0031 1 3 22 -0.3473 -0.0002 1 3 23 -2.0542 0.0020 1 3 24 0.5024 0.0007 1 3 25 1.2622 0.0129 1 4 0 9.4810 -0.1317 1 4 1 -2.7196 0.0006 1 4 2 7.3217 0.0172 1 4 3 -3.9134 -0.0119 1 4 4 -17.9313 0.0371 1 4 5 4.5050 0.0194 1 4 6 12.2300 -0.0015 1 4 7 -4.7853 0.0056 1 4 8 -1.4409 0.0056 1 4 9 4.0097 -0.0077 1 4 10 -3.4954 -0.0104 1 4 11 -0.3873 -0.0019 1 4 12 2.8206 -0.0033 1 4 13 -2.2543 -0.0046 1 4 14 -2.5901 0.0048 1 4 15 0.3401 0.0033 1 4 16 1.6129 -0.0056 1 4 17 0.9687 -0.0007 1 4 18 -0.1481 0.0020 1 4 19 -0.3658 -0.0009 1 4 20 -0.3226 -0.0032 1 4 21 0.5056 -0.0049 1 4 22 1.2632 -0.0046 1 4 23 -0.9002 -0.0025 1 4 24 -1.7210 -0.0083 1 4 25 0.5324 0.0029 1 5 0 1.1874 0.0409 1 5 1 2.0201 -0.0092 1 5 2 8.7491 -0.0355 1 5 3 2.5368 -0.0065 1 5 4 -11.9491 0.0344 1 5 5 -3.3870 -0.0001 1 5 6 7.7861 -0.0141 1 5 7 -1.7130 0.0081 1 5 8 -2.3013 0.0104 1 5 9 5.8982 -0.0076 1 5 10 -1.6659 -0.0039 1 5 11 -3.5003 -0.0003 1 5 12 3.5859 -0.0076 1 5 13 0.2731 0.0001 1 5 14 -3.1480 0.0009 1 5 15 -1.1204 0.0017 1 5 16 0.7794 0.0014 1 5 17 1.2986 0.0017 1 5 18 0.2782 0.0035 1 5 19 -0.4708 0.0025 1 5 20 -0.2333 0.0011 1 5 21 -0.0375 -0.0021 1 5 22 0.8192 -0.0027 1 5 23 0.4980 -0.0030 1 5 24 -1.9552 -0.0103 1 5 25 -0.8504 -0.0131 1 6 0 -3.9532 0.0096 1 6 1 -0.1619 0.0364 1 6 2 6.7152 -0.0175 1 6 3 4.9343 -0.0052 1 6 4 -4.6332 0.0461 1 6 5 -4.7015 0.0014 1 6 6 2.6002 0.0002 1 6 7 -0.3364 0.0143 1 6 8 -3.8218 0.0014 1 6 9 4.7464 -0.0032 1 6 10 3.1398 -0.0021 1 6 11 -4.2016 0.0021 1 6 12 1.1814 -0.0116 1 6 13 2.6130 -0.0029 1 6 14 -2.2378 -0.0007 1 6 15 -2.1394 -0.0055 1 6 16 0.1323 0.0029 1 6 17 1.0371 0.0011 1 6 18 0.5833 -0.0004 1 6 19 -0.5129 0.0014 1 6 20 -0.7814 0.0049 1 6 21 0.4057 0.0026 1 6 22 1.3705 0.0018 1 6 23 1.1408 0.0014 1 6 24 -1.7288 -0.0025 1 6 25 -2.4510 -0.0082 1 7 0 -5.0849 -0.0914 1 7 1 -2.4044 -0.0643 1 7 2 4.3949 0.0207 1 7 3 5.1902 -0.0125 1 7 4 -0.4911 0.0107 1 7 5 -3.3193 0.0019 1 7 6 -0.6384 0.0105 1 7 7 0.8776 0.0305 1 7 8 -2.9074 -0.0008 1 7 9 -0.2462 0.0102 1 7 10 3.8420 0.0055 1 7 11 -1.2503 0.0007 1 7 12 -0.7874 -0.0000 1 7 13 3.2560 -0.0030 1 7 14 0.0408 -0.0022 1 7 15 -2.5758 -0.0076 1 7 16 -0.4403 0.0018 1 7 17 1.0430 0.0000 1 7 18 0.3747 -0.0006 1 7 19 -0.1068 -0.0001 1 7 20 -1.1111 -0.0005 1 7 21 -0.8355 0.0014 1 7 22 1.1390 0.0011 1 7 23 2.1974 0.0025 1 7 24 0.4385 0.0002 1 7 25 -2.3279 -0.0011 1 8 0 -4.3696 0.0332 1 8 1 -5.3549 -0.1278 1 8 2 -0.1079 -0.0112 1 8 3 4.7451 -0.0056 1 8 4 3.3875 -0.0429 1 8 5 -0.4220 -0.0090 1 8 6 -2.5941 -0.0019 1 8 7 -0.8848 0.0170 1 8 8 -0.1412 -0.0050 1 8 9 -0.8835 0.0139 1 8 10 1.2985 0.0183 1 8 11 0.1269 -0.0050 1 8 12 -1.7297 0.0075 1 8 13 1.3144 0.0027 1 8 14 1.9418 -0.0016 1 8 15 -1.3001 -0.0019 1 8 16 -1.2582 0.0024 1 8 17 1.4104 -0.0038 1 8 18 0.5786 -0.0021 1 8 19 -0.6330 0.0067 1 8 20 -0.2527 -0.0002 1 8 21 -0.4566 0.0001 1 8 22 -0.2463 -0.0014 1 8 23 0.4669 0.0003 1 8 24 1.1294 0.0054 1 9 0 -0.0716 0.1322 1 9 1 -3.3734 0.0129 1 9 2 -3.7335 -0.0165 1 9 3 -0.2981 0.0100 1 9 4 2.8493 -0.0524 1 9 5 2.6251 -0.0185 1 9 6 0.1340 -0.0127 1 9 7 -1.5901 -0.0123 1 9 8 -1.3204 -0.0091 1 9 9 -0.5418 0.0002 1 9 10 0.6824 0.0148 1 9 11 0.7994 -0.0038 1 9 12 -0.7178 0.0090 1 9 13 -0.7252 0.0043 1 9 14 1.0725 -0.0049 1 9 15 0.5634 0.0011 1 9 16 -1.7547 0.0028 1 9 17 0.0934 -0.0013 1 9 18 1.8231 -0.0051 1 9 19 -0.5162 0.0037 1 9 20 -1.0458 0.0012 1 9 21 0.4221 0.0027 1 9 22 0.6094 -0.0004 1 9 23 -0.3972 -0.0069 1 9 24 -0.3081 0.0045 1 10 0 1.8534 -0.0044 1 10 1 0.3498 0.1002 1 10 2 -0.9833 0.0283 1 10 3 -1.9148 0.0216 1 10 4 -0.2239 -0.0083 1 10 5 1.2522 0.0010 1 10 6 0.9520 -0.0032 1 10 7 0.8803 -0.0277 1 10 8 -0.4203 -0.0084 1 10 9 -1.4819 -0.0070 1 10 10 -0.1550 -0.0020 1 10 11 0.4217 -0.0052 1 10 12 0.1137 0.0067 1 10 13 -0.5794 0.0049 1 10 14 -0.7765 -0.0037 1 10 15 1.5205 0.0041 1 10 16 0.7702 -0.0031 1 10 17 -1.7196 -0.0017 1 10 18 0.1322 0.0005 1 10 19 0.6805 -0.0013 1 10 20 -0.8097 -0.0041 1 10 21 0.0769 0.0019 1 10 22 0.8097 0.0034 1 10 23 -0.1196 -0.0071 1 11 0 0.7617 -0.0996 1 11 1 0.7059 0.0335 1 11 2 1.1821 0.0311 1 11 3 -0.7148 0.0072 1 11 4 -1.4476 0.0151 1 11 5 0.6911 0.0135 1 11 6 0.3194 0.0132 1 11 7 0.3830 -0.0090 1 11 8 1.6717 0.0000 1 11 9 -0.3812 -0.0050 1 11 10 -1.0062 -0.0085 1 11 11 0.2304 -0.0039 1 11 12 0.4057 0.0012 1 11 13 0.3960 0.0005 1 11 14 -2.0415 -0.0046 1 11 15 -1.4798 0.0062 1 11 16 2.9385 -0.0009 1 11 17 1.3060 -0.0017 1 11 18 -1.5610 0.0043 1 11 19 -0.7621 -0.0004 1 11 20 -0.6501 -0.0058 1 11 21 0.3775 -0.0031 1 11 22 1.2184 -0.0006 1 11 23 -0.1502 -0.0030 1 12 0 -0.9724 -0.0347 1 12 1 -0.2956 -0.0168 1 12 2 2.0427 -0.0043 1 12 3 1.2931 -0.0078 1 12 4 -2.2285 0.0197 1 12 5 -1.3341 0.0053 1 12 6 0.5434 -0.0003 1 12 7 -0.8178 0.0036 1 12 8 1.3388 0.0088 1 12 9 2.2463 -0.0016 1 12 10 -1.0063 -0.0031 1 12 11 -0.9838 0.0033 1 12 12 0.2967 -0.0018 1 12 13 1.4560 0.0002 1 12 14 0.4554 -0.0018 1 12 15 -3.1516 0.0002 1 12 16 -0.3404 -0.0039 1 12 17 3.1252 0.0016 1 12 18 0.4815 0.0049 1 12 19 -1.0298 0.0002 1 12 20 -1.4415 0.0033 1 12 21 -0.7648 0.0001 1 13 0 -1.0229 0.0162 1 13 1 -1.7966 0.0001 1 13 2 0.9128 -0.0115 1 13 3 2.8049 -0.0137 1 13 4 0.5337 0.0130 1 13 5 -2.2367 0.0031 1 13 6 -0.4236 -0.0056 1 13 7 -0.8731 0.0038 1 13 8 -1.3855 0.0049 1 13 9 2.5678 -0.0076 1 13 10 1.4717 -0.0027 1 13 11 -1.0955 0.0092 1 13 12 -0.5020 -0.0014 1 13 13 -0.6226 0.0006 1 13 14 0.6917 0.0021 1 13 15 0.0215 0.0031 1 13 16 -1.1033 -0.0018 1 13 17 1.2956 -0.0003 1 13 18 1.1041 0.0001 1 13 19 0.1534 -0.0090 1 13 20 -0.2664 0.0071 1 14 0 -0.0464 -0.0046 1 14 1 -2.0727 -0.0155 1 14 2 -0.6279 -0.0014 1 14 3 1.2975 0.0031 1 14 4 1.8902 0.0082 1 14 5 -0.6404 -0.0017 1 14 6 -1.3954 -0.0033 1 14 7 0.5091 0.0030 1 14 8 -1.5629 0.0049 1 14 9 -0.4726 -0.0008 1 14 10 2.0161 -0.0062 1 14 11 0.5439 -0.0004 1 14 12 1.0614 -0.0070 1 14 13 -0.4220 0.0026 1 14 14 -2.5928 -0.0001 1 14 15 -0.5642 -0.0003 1 14 16 0.3587 0.0141 1 14 17 0.6686 0.0068 1 14 18 0.4971 -0.0022 1 14 19 0.1167 -0.0149 1 15 0 1.1673 0.0096 1 15 1 -1.1014 -0.0356 1 15 2 -1.1175 -0.0093 1 15 3 0.4512 0.0033 1 15 4 1.2263 -0.0019 1 15 5 0.9237 -0.0031 1 15 6 -1.8063 0.0025 1 15 7 -0.4323 -0.0006 1 15 8 0.1275 -0.0031 1 15 9 -1.6670 0.0102 1 15 10 0.3780 0.0045 1 15 11 0.8471 0.0023 1 15 12 1.2387 -0.0111 1 15 13 1.9655 -0.0090 1 15 14 -1.3122 -0.0061 1 15 15 -1.9170 -0.0157 1 15 16 -0.0514 0.0172 1 15 17 0.0917 0.0224 1 16 0 1.0489 0.0293 1 16 1 0.5710 -0.0243 1 16 2 -0.8705 0.0043 1 16 3 0.3651 0.0243 1 16 4 0.2474 0.0027 1 16 5 1.2218 -0.0086 1 16 6 0.2797 -0.0129 1 16 7 -0.8125 -0.0087 1 16 8 0.1793 -0.0002 1 16 9 -1.4210 0.0151 1 16 10 -1.0082 -0.0021 1 16 11 0.8548 0.0036 1 16 12 0.2772 0.0161 1 16 13 0.7997 -0.0071 1 16 14 0.4307 -0.0127 1 17 1 0.3921 -0.0318 1 17 2 -0.4090 -0.0288 1 17 3 0.7985 0.0142 1 17 4 0.1714 0.0320 1 17 5 -0.2630 0.0350 1 17 6 0.7058 -0.0072 1 17 7 0.1525 -0.0349 1 17 8 0.3015 -0.0096 1 17 9 -0.3302 0.0272 2 -15 0 -0.4789 -0.0290 2 -15 1 -0.7697 -0.0226 2 -15 2 0.9994 0.0069 2 -15 3 0.4403 -0.0105 2 -14 0 -0.5603 -0.0079 2 -14 1 -2.1188 -0.0580 2 -14 2 0.4272 0.0056 2 -14 3 1.1045 -0.0075 2 -14 4 -1.0054 -0.0167 2 -14 5 -0.6985 -0.0024 2 -14 6 0.3708 0.0002 2 -14 7 0.4537 0.0225 2 -13 0 1.9928 0.0498 2 -13 1 -1.8063 -0.0196 2 -13 2 -1.0509 -0.0069 2 -13 3 1.2953 0.0014 2 -13 4 0.0251 -0.0165 2 -13 5 -0.4839 -0.0042 2 -13 6 -0.6984 -0.0133 2 -13 7 -0.7987 -0.0053 2 -13 8 -0.3624 0.0094 2 -13 9 -0.1071 0.0027 2 -13 10 1.0050 0.0075 2 -12 0 2.6573 0.0053 2 -12 1 -0.1286 0.0336 2 -12 2 -1.3839 0.0117 2 -12 3 1.1116 -0.0079 2 -12 4 0.9650 -0.0190 2 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0.0035 2 -5 11 2.2431 0.0012 2 -5 12 2.1340 0.0021 2 -5 13 -1.0165 0.0029 2 -5 14 -1.0331 0.0044 2 -5 15 1.2466 -0.0049 2 -5 16 -1.0520 0.0039 2 -5 17 0.0149 0.0006 2 -5 18 1.5448 -0.0067 2 -5 19 -1.7783 -0.0103 2 -5 20 -1.9765 -0.0094 2 -5 21 1.2534 0.0072 2 -5 22 1.7293 0.0175 2 -4 0 -2.0804 -0.0764 2 -4 1 2.1598 0.0559 2 -4 2 3.2274 0.0695 2 -4 3 1.3713 0.0087 2 -4 4 1.4068 -0.0292 2 -4 5 -0.2822 -0.0050 2 -4 6 -4.0002 0.0062 2 -4 7 -1.8934 -0.0019 2 -4 8 -0.0287 -0.0170 2 -4 9 -1.0894 -0.0028 2 -4 10 1.1412 0.0102 2 -4 11 -0.5689 0.0018 2 -4 12 -0.5137 0.0026 2 -4 13 2.2258 -0.0055 2 -4 14 -0.0535 0.0071 2 -4 15 -0.2258 0.0025 2 -4 16 -0.2710 -0.0064 2 -4 17 -0.3345 -0.0017 2 -4 18 2.4204 -0.0063 2 -4 19 0.6377 -0.0018 2 -4 20 -2.2977 -0.0068 2 -4 21 -0.4358 -0.0105 2 -4 22 1.4205 0.0017 2 -3 0 -3.9707 0.0068 2 -3 1 0.2839 -0.0192 2 -3 2 3.3704 -0.0121 2 -3 3 1.1391 0.0128 2 -3 4 -0.4236 -0.0136 2 -3 5 1.7364 -0.0005 2 -3 6 1.4933 -0.0092 2 -3 7 -2.3240 -0.0028 2 -3 8 -2.2638 0.0060 2 -3 9 -2.0100 -0.0124 2 -3 10 1.6923 0.0071 2 -3 11 2.0449 0.0036 2 -3 12 -3.1423 0.0043 2 -3 13 0.3868 0.0020 2 -3 14 1.7797 0.0022 2 -3 15 -1.8254 0.0119 2 -3 16 -0.7084 -0.0023 2 -3 17 0.0030 -0.0018 2 -3 18 0.2810 -0.0046 2 -3 19 1.0152 -0.0040 2 -3 20 0.1556 -0.0006 2 -3 21 -0.1391 -0.0089 2 -3 22 0.4259 -0.0082 2 -3 23 0.9611 0.0046 2 -2 0 -7.9683 0.1079 2 -2 1 1.7904 0.1443 2 -2 2 9.4179 -0.0437 2 -2 3 2.6310 -0.0179 2 -2 4 -4.3953 0.0123 2 -2 5 -3.7802 -0.0013 2 -2 6 3.2668 -0.0101 2 -2 7 1.6048 -0.0321 2 -2 8 -1.1202 0.0032 2 -2 9 -1.0120 -0.0068 2 -2 10 -1.5627 -0.0046 2 -2 11 1.6201 0.0056 2 -2 12 -0.5133 -0.0037 2 -2 13 -0.5154 0.0092 2 -2 14 3.1108 0.0033 2 -2 15 -1.3424 0.0046 2 -2 16 -2.8611 0.0019 2 -2 17 0.6721 0.0016 2 -2 18 0.1562 0.0039 2 -2 19 -1.2516 -0.0022 2 -2 20 -0.0832 -0.0004 2 -2 21 0.8376 -0.0039 2 -2 22 -0.1191 -0.0034 2 -2 23 0.1081 0.0045 2 -2 24 1.1235 0.0014 2 -1 0 -24.5177 -0.1149 2 -1 1 -9.7386 0.1330 2 -1 2 20.7564 0.0514 2 -1 3 14.1685 -0.0008 2 -1 4 -1.8180 0.0556 2 -1 5 -7.8278 0.0050 2 -1 6 -1.6893 0.0075 2 -1 7 1.3412 -0.0085 2 -1 8 -1.4111 -0.0145 2 -1 9 2.1917 -0.0063 2 -1 10 0.0941 -0.0157 2 -1 11 -1.8869 0.0025 2 -1 12 0.3245 -0.0057 2 -1 13 -0.1551 0.0015 2 -1 14 2.1932 0.0091 2 -1 15 1.2530 0.0009 2 -1 16 -2.5269 0.0011 2 -1 17 -0.6832 0.0007 2 -1 18 1.0765 0.0029 2 -1 19 -0.7785 -0.0012 2 -1 20 -1.1725 -0.0003 2 -1 21 0.4609 -0.0030 2 -1 22 -0.1790 -0.0040 2 -1 23 -1.1027 0.0047 2 -1 24 0.3494 0.0065 2 0 0 -26.1641 -0.1295 2 0 1 -45.9896 -0.1303 2 0 2 6.7323 -0.0053 2 0 3 24.9785 0.0041 2 0 4 9.7582 0.0529 2 0 5 -0.4510 0.0186 2 0 6 -4.0775 0.0014 2 0 7 -2.2178 0.0283 2 0 8 -2.5869 0.0005 2 0 9 1.8303 -0.0019 2 0 10 2.3921 -0.0091 2 0 11 -3.5660 -0.0053 2 0 12 -0.6304 0.0005 2 0 13 2.2101 -0.0030 2 0 14 0.9571 0.0042 2 0 15 0.9351 0.0019 2 0 16 -0.4017 0.0030 2 0 17 -1.2028 0.0043 2 0 18 0.0062 0.0034 2 0 19 0.3863 -0.0016 2 0 20 -0.2204 -0.0014 2 0 21 0.2817 -0.0005 2 0 22 0.0410 -0.0057 2 0 23 -1.4216 -0.0016 2 0 24 -1.0217 0.0012 2 1 0 22.1432 0.1389 2 1 1 -49.2793 -0.1123 2 1 2 -26.8454 -0.0844 2 1 3 7.5795 -0.0083 2 1 4 7.1368 -0.0091 2 1 5 11.3412 0.0007 2 1 6 6.2700 -0.0086 2 1 7 -4.6619 0.0122 2 1 8 -5.3150 0.0075 2 1 9 1.3262 -0.0022 2 1 10 4.3466 0.0014 2 1 11 -2.5034 -0.0061 2 1 12 -3.7879 -0.0017 2 1 13 1.3145 -0.0011 2 1 14 1.6959 -0.0004 2 1 15 0.9767 0.0025 2 1 16 1.0412 0.0055 2 1 17 -0.2144 0.0044 2 1 18 -1.0227 0.0035 2 1 19 -0.3860 0.0028 2 1 20 0.3668 0.0013 2 1 21 1.0129 0.0027 2 1 22 0.7262 -0.0024 2 1 23 -0.7172 -0.0027 2 1 24 -1.1390 0.0012 2 1 25 -0.9310 0.0000 2 2 0 52.3264 0.1022 2 2 1 -5.8152 0.0273 2 2 2 -21.6738 -0.0288 2 2 3 -5.5892 0.0242 2 2 4 -13.8685 -0.0096 2 2 5 0.0211 -0.0130 2 2 6 16.3032 0.0069 2 2 7 2.8733 -0.0079 2 2 8 -6.6285 -0.0033 2 2 9 -1.4221 -0.0011 2 2 10 3.1685 -0.0031 2 2 11 1.1757 -0.0045 2 2 12 -1.6630 -0.0053 2 2 13 -1.3229 -0.0067 2 2 14 -0.9445 -0.0072 2 2 15 0.1666 -0.0030 2 2 16 1.7775 0.0034 2 2 17 1.0413 0.0040 2 2 18 -0.2395 0.0006 2 2 19 -0.5965 0.0021 2 2 20 -0.4693 0.0037 2 2 21 1.0232 0.0045 2 2 22 1.5572 -0.0004 2 2 23 -0.4075 -0.0034 2 2 24 -0.7232 0.0011 2 2 25 -0.1304 0.0069 2 3 0 25.7780 -0.0459 2 3 1 11.8556 -0.0069 2 3 2 -0.4803 0.0103 2 3 3 9.7547 0.0067 2 3 4 -11.6672 -0.0029 2 3 5 -17.4400 -0.0001 2 3 6 7.7224 0.0282 2 3 7 7.7175 0.0016 2 3 8 -3.6283 -0.0081 2 3 9 -1.0725 0.0116 2 3 10 0.3735 0.0011 2 3 11 -0.1126 -0.0045 2 3 12 1.8262 -0.0003 2 3 13 0.8415 -0.0062 2 3 14 -2.0151 -0.0069 2 3 15 -1.9149 -0.0032 2 3 16 0.5030 -0.0050 2 3 17 0.8009 -0.0035 2 3 18 0.0354 -0.0009 2 3 19 0.1952 -0.0005 2 3 20 -0.7079 0.0007 2 3 21 -0.0241 0.0026 2 3 22 2.4135 -0.0010 2 3 23 0.6990 -0.0039 2 3 24 -1.7128 -0.0038 2 3 25 -0.4299 0.0018 2 4 0 -0.4401 -0.0049 2 4 1 1.2111 -0.0204 2 4 2 -1.3973 0.0266 2 4 3 15.5231 -0.0092 2 4 4 4.8157 -0.0252 2 4 5 -14.6437 -0.0072 2 4 6 -0.7123 0.0100 2 4 7 6.3493 0.0045 2 4 8 -3.5121 -0.0037 2 4 9 -0.5545 0.0116 2 4 10 1.2958 0.0074 2 4 11 -2.6955 -0.0010 2 4 12 0.9093 0.0032 2 4 13 2.9511 -0.0016 2 4 14 -0.0017 -0.0040 2 4 15 -1.7189 0.0036 2 4 16 -0.9728 -0.0010 2 4 17 0.1410 -0.0065 2 4 18 -0.1741 -0.0008 2 4 19 0.0983 0.0025 2 4 20 -0.2440 0.0006 2 4 21 -1.2336 -0.0002 2 4 22 1.0719 -0.0028 2 4 23 2.6588 -0.0033 2 4 24 -0.3415 -0.0032 2 4 25 -1.6004 -0.0105 2 5 0 -3.6636 -0.0019 2 5 1 -5.1660 0.0252 2 5 2 -7.2424 0.0253 2 5 3 7.1619 -0.0013 2 5 4 9.8499 0.0029 2 5 5 -6.0923 0.0107 2 5 6 -3.0389 -0.0107 2 5 7 5.7868 -0.0095 2 5 8 -2.6446 0.0037 2 5 9 -1.9226 0.0066 2 5 10 3.8073 0.0017 2 5 11 -2.4999 0.0021 2 5 12 -2.4136 0.0006 2 5 13 2.3902 -0.0008 2 5 14 1.7679 -0.0003 2 5 15 0.1234 0.0005 2 5 16 -1.3901 -0.0009 2 5 17 -0.8127 -0.0054 2 5 18 0.1987 -0.0025 2 5 19 -0.1849 0.0034 2 5 20 -0.1047 0.0061 2 5 21 -0.5196 0.0032 2 5 22 -0.7456 -0.0003 2 5 23 1.5624 -0.0003 2 5 24 1.6910 0.0032 2 5 25 -0.9060 -0.0085 2 6 0 1.6248 -0.0711 2 6 1 -3.3734 0.0185 2 6 2 -7.3588 0.0186 2 6 3 -0.6294 -0.0275 2 6 4 6.3675 0.0065 2 6 5 -0.1870 0.0276 2 6 6 -2.9456 -0.0066 2 6 7 4.1532 -0.0055 2 6 8 -0.9086 0.0081 2 6 9 -4.8804 0.0058 2 6 10 4.0922 0.0003 2 6 11 1.7425 0.0081 2 6 12 -3.6676 0.0042 2 6 13 0.2491 -0.0032 2 6 14 2.0237 0.0047 2 6 15 1.3263 0.0003 2 6 16 -0.5029 -0.0028 2 6 17 -1.3756 -0.0022 2 6 18 0.2030 -0.0038 2 6 19 0.1799 -0.0047 2 6 20 -0.8748 0.0006 2 6 21 -0.3635 0.0032 2 6 22 -0.4180 0.0012 2 6 23 0.1997 0.0034 2 6 24 2.3163 0.0047 2 6 25 0.1558 0.0006 2 7 0 3.8418 -0.0431 2 7 1 -0.4638 -0.0410 2 7 2 -4.1461 0.0071 2 7 3 -2.3396 -0.0130 2 7 4 1.9094 -0.0104 2 7 5 1.5780 0.0055 2 7 6 -1.8359 -0.0195 2 7 7 1.8772 0.0006 2 7 8 2.4998 0.0065 2 7 9 -4.7973 -0.0053 2 7 10 -0.7578 0.0007 2 7 11 3.1984 0.0062 2 7 12 -2.1764 0.0085 2 7 13 -1.3524 0.0021 2 7 14 1.9520 0.0082 2 7 15 1.7649 0.0024 2 7 16 0.2127 -0.0026 2 7 17 -0.7611 0.0023 2 7 18 -0.0306 0.0017 2 7 19 0.4951 -0.0004 2 7 20 -0.3174 -0.0032 2 7 21 -0.8268 -0.0014 2 7 22 -0.7109 -0.0019 2 7 23 -1.1503 0.0039 2 7 24 1.5781 0.0038 2 7 25 2.3329 -0.0016 2 8 0 4.4556 0.0573 2 8 1 1.3718 -0.0387 2 8 2 -3.0922 -0.0326 2 8 3 -2.8382 0.0201 2 8 4 -0.0852 0.0011 2 8 5 2.3401 -0.0055 2 8 6 0.5873 -0.0220 2 8 7 -1.1775 -0.0025 2 8 8 1.9455 0.0035 2 8 9 -0.3175 -0.0209 2 8 10 -1.9858 -0.0011 2 8 11 1.7259 0.0003 2 8 12 -0.5297 -0.0023 2 8 13 -2.7459 0.0014 2 8 14 0.0868 0.0055 2 8 15 1.6757 0.0034 2 8 16 0.2820 -0.0001 2 8 17 -0.1440 0.0043 2 8 18 0.9097 -0.0018 2 8 19 0.2724 0.0028 2 8 20 -0.3690 0.0023 2 8 21 -0.2661 -0.0006 2 8 22 0.2084 -0.0011 2 8 23 -1.1118 0.0009 2 8 24 -1.1765 0.0063 2 9 0 3.6249 0.0648 2 9 1 3.9253 0.0134 2 9 2 -0.0793 -0.0380 2 9 3 -2.6037 0.0245 2 9 4 -2.4999 0.0142 2 9 5 -0.0508 -0.0036 2 9 6 2.6004 0.0022 2 9 7 0.5641 -0.0029 2 9 8 -0.4621 0.0032 2 9 9 0.0912 -0.0180 2 9 10 -1.1084 -0.0040 2 9 11 0.4614 0.0001 2 9 12 1.4120 -0.0076 2 9 13 -0.7551 0.0009 2 9 14 -1.4480 -0.0030 2 9 15 0.3670 -0.0026 2 9 16 0.0675 -0.0017 2 9 17 -1.4165 0.0049 2 9 18 1.0395 -0.0017 2 9 19 1.9303 -0.0012 2 9 20 -0.3927 0.0024 2 9 21 -1.3909 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16 -1.2930 0.0037 2 11 17 0.2077 -0.0037 2 11 18 -0.3805 -0.0007 2 11 19 0.8144 0.0021 2 11 20 1.0188 0.0027 2 11 21 -0.7107 -0.0036 2 11 22 -0.6633 -0.0010 2 11 23 0.0415 0.0025 2 12 0 -0.3277 -0.0165 2 12 1 -0.1442 -0.0086 2 12 2 -0.6422 0.0182 2 12 3 -0.1627 -0.0028 2 12 4 0.3258 0.0011 2 12 5 -1.1473 -0.0010 2 12 6 -0.2314 -0.0054 2 12 7 0.9187 0.0006 2 12 8 -0.9156 -0.0042 2 12 9 -0.3898 0.0082 2 12 10 1.3347 0.0015 2 12 11 0.8031 -0.0015 2 12 12 -1.2546 0.0019 2 12 13 -1.4341 0.0028 2 12 14 2.5109 0.0018 2 12 15 2.2366 0.0020 2 12 16 -2.3643 0.0003 2 12 17 -1.9860 -0.0089 2 12 18 0.4160 0.0010 2 12 19 1.7107 0.0031 2 12 20 1.3004 0.0022 2 12 21 -1.3019 0.0043 2 12 22 -1.0997 0.0000 2 13 0 0.9063 -0.0202 2 13 1 -0.3785 -0.0042 2 13 2 -1.1681 0.0114 2 13 3 -0.7477 -0.0105 2 13 4 1.0199 -0.0059 2 13 5 0.3823 0.0154 2 13 6 -0.6466 -0.0034 2 13 7 1.2364 -0.0054 2 13 8 -0.8082 0.0021 2 13 9 -2.3158 0.0032 2 13 10 0.9892 -0.0063 2 13 11 1.5349 -0.0029 2 13 12 -0.2684 0.0053 2 13 13 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0.6182 0.0065 10 0 18 0.3229 0.0016 10 0 19 -0.5022 -0.0112 10 1 0 -0.7578 -0.0220 10 1 1 -2.0453 0.0000 10 1 2 -1.4137 0.0062 10 1 3 2.7516 -0.0050 10 1 4 2.6952 -0.0032 10 1 5 -1.1891 0.0041 10 1 6 -0.1339 0.0086 10 1 7 -0.9112 0.0070 10 1 8 -1.2398 -0.0015 10 1 9 1.4202 -0.0028 10 1 10 0.5255 0.0007 10 1 11 -0.3434 -0.0008 10 1 12 0.6718 -0.0018 10 1 13 0.2546 -0.0059 10 1 16 0.2264 -0.0018 10 1 17 0.7965 0.0043 10 1 18 -0.2512 0.0080 10 1 19 -1.0722 -0.0108 10 1 20 -0.2749 0.0013 10 2 0 0.0234 -0.0147 10 2 1 -0.3092 -0.0138 10 2 2 -1.2258 0.0033 10 2 3 -0.3725 0.0044 10 2 4 0.9341 -0.0054 10 2 5 -1.5177 -0.0079 10 2 6 1.4534 -0.0028 10 2 7 2.1904 0.0074 10 2 8 -2.1661 0.0071 10 2 9 -0.6524 -0.0021 10 2 10 0.8092 0.0022 10 2 11 0.1564 0.0057 10 2 12 0.8742 0.0030 10 2 13 0.8888 -0.0010 10 2 14 -0.7685 -0.0080 10 2 15 -1.3220 -0.0031 10 2 16 -0.0365 -0.0014 10 2 17 1.3527 -0.0052 10 2 18 0.5364 0.0025 10 2 19 -0.9627 -0.0071 10 2 20 -0.1489 -0.0061 10 2 21 -0.4987 0.0178 10 3 0 -0.6774 0.0099 10 3 1 -1.1078 -0.0111 10 3 2 0.3245 -0.0103 10 3 3 0.4899 0.0029 10 3 4 2.1788 0.0046 10 3 5 -1.6387 -0.0012 10 3 6 -2.3355 -0.0079 10 3 7 2.1354 -0.0067 10 3 8 -0.7687 0.0044 10 3 9 -1.3698 0.0016 10 3 10 1.0325 -0.0002 10 3 11 0.2446 0.0057 10 3 12 0.0873 0.0020 10 3 13 1.1839 0.0016 10 3 14 0.7135 0.0002 10 3 15 -0.6932 -0.0011 10 3 16 -0.8158 0.0052 10 3 17 0.1143 -0.0033 10 3 18 0.7532 -0.0058 10 3 19 0.0620 -0.0050 10 3 20 0.6227 -0.0100 10 3 21 -0.0833 0.0080 10 4 0 1.3099 0.0208 10 4 1 -1.7932 0.0072 10 4 2 -2.3339 -0.0045 10 4 3 -1.9932 -0.0010 10 4 4 2.3335 0.0021 10 4 5 3.4417 0.0023 10 4 6 -1.0825 0.0013 10 4 7 0.7763 -0.0084 10 4 8 -0.4393 -0.0043 10 4 9 -2.9084 0.0026 10 4 10 -0.3137 -0.0019 10 4 11 0.4630 0.0027 10 4 12 -0.3137 0.0030 10 4 13 0.0897 -0.0015 10 4 14 0.9470 0.0022 10 4 15 0.7519 -0.0010 10 4 16 0.3261 0.0035 10 4 17 -0.4739 0.0054 10 4 18 -0.4520 -0.0046 10 4 19 0.1577 -0.0020 10 4 20 1.1545 -0.0084 10 4 21 0.5865 0.0013 10 5 0 3.4086 0.0030 10 5 1 2.9378 0.0030 10 5 2 -1.5978 -0.0002 10 5 3 -4.5786 0.0056 10 5 4 -2.6543 0.0052 10 5 5 2.1918 -0.0012 10 5 6 0.6805 0.0043 10 5 7 1.8054 0.0006 10 5 8 2.5817 -0.0051 10 5 9 -0.8943 0.0017 10 5 10 -1.1175 -0.0005 10 5 11 -0.9905 -0.0035 10 5 12 -0.9446 0.0018 10 5 13 -0.5321 -0.0008 10 5 14 -0.2136 0.0017 10 5 15 0.0630 0.0031 10 5 16 0.8112 -0.0031 10 5 17 0.6302 0.0042 10 5 18 -0.5844 0.0012 10 5 19 -0.4350 0.0006 10 5 20 0.9181 -0.0037 10 5 21 1.3898 -0.0101 10 5 22 -1.0408 0.0099 10 6 0 0.0346 -0.0024 10 6 1 6.1975 -0.0041 10 6 2 3.0166 -0.0077 10 6 3 -2.1574 -0.0014 10 6 4 -3.0508 0.0054 10 6 5 -0.6318 -0.0023 10 6 6 -1.9684 -0.0005 10 6 7 -0.5352 0.0043 10 6 8 2.8169 -0.0000 10 6 9 1.1257 0.0009 10 6 10 1.2226 0.0024 10 6 11 0.2716 -0.0018 10 6 12 -1.1214 -0.0007 10 6 13 -0.3227 0.0016 10 6 14 -0.4502 -0.0007 10 6 15 -1.0143 0.0045 10 6 16 -0.3759 -0.0027 10 6 17 0.6806 -0.0032 10 6 18 -0.0543 0.0055 10 6 19 -0.7339 0.0025 10 6 20 -0.1500 0.0032 10 6 21 1.3653 -0.0108 10 6 22 0.3382 -0.0025 10 7 0 -5.6645 0.0034 10 7 1 2.5364 0.0040 10 7 2 5.3266 -0.0007 10 7 3 0.8432 -0.0074 10 7 4 -0.4187 -0.0010 10 7 5 0.7060 0.0000 10 7 6 -3.1119 -0.0028 10 7 7 -3.1105 -0.0008 10 7 8 2.3372 -0.0003 10 7 9 0.3798 0.0005 10 7 10 -0.2396 -0.0010 10 7 11 1.3501 -0.0007 10 7 12 0.1240 -0.0026 10 7 13 0.7324 0.0016 10 7 14 0.4540 0.0030 10 7 15 -1.0607 0.0047 10 7 16 -0.9368 0.0035 10 7 17 0.3711 -0.0074 10 7 18 0.2514 0.0024 10 7 19 -0.3934 0.0042 10 7 20 -0.7414 0.0024 10 7 21 0.1382 -0.0007 10 7 22 0.8827 -0.0090 10 8 0 -5.8076 -0.0026 10 8 1 -3.4809 0.0057 10 8 2 2.6287 0.0102 10 8 3 1.4793 -0.0022 10 8 4 1.0557 -0.0079 10 8 5 3.7764 -0.0006 10 8 6 -1.2048 0.0012 10 8 7 -5.9486 0.0008 10 8 8 1.0315 -0.0015 10 8 9 2.3498 0.0016 10 8 10 -1.2060 -0.0011 10 8 11 -0.0541 -0.0018 10 8 12 -0.2165 -0.0028 10 8 13 0.7282 -0.0066 10 8 14 1.5668 -0.0013 10 8 15 -0.2521 0.0009 10 8 16 -1.0523 0.0075 10 8 17 0.0233 0.0010 10 8 18 0.0951 -0.0018 10 8 19 -0.1100 0.0045 10 8 20 -0.0102 -0.0011 10 8 21 -0.4226 0.0039 10 8 22 0.8098 -0.0006 10 9 0 -0.6747 -0.0049 10 9 1 -4.2007 -0.0008 10 9 2 -0.5918 0.0067 10 9 3 -0.2253 0.0067 10 9 4 -1.0517 -0.0025 10 9 5 4.0287 -0.0015 10 9 6 3.9551 -0.0036 10 9 7 -4.1652 -0.0023 10 9 8 -2.6244 -0.0003 10 9 9 1.4767 0.0022 10 9 10 -0.3903 0.0037 10 9 11 0.2670 -0.0000 10 9 12 -0.1248 0.0017 10 9 13 -0.4901 -0.0037 10 9 14 1.0325 -0.0044 10 9 15 0.7119 -0.0052 10 9 16 -0.1907 -0.0017 10 9 17 0.0770 0.0050 10 9 18 -0.2473 -0.0004 10 9 19 -0.8857 0.0017 10 9 20 0.3140 -0.0030 10 9 21 -0.3046 -0.0030 10 9 22 -0.3349 0.0069 10 10 0 2.3373 0.0040 10 10 1 -1.7919 0.0021 10 10 2 -0.9126 -0.0051 10 10 3 0.2803 0.0012 10 10 4 -2.4744 0.0040 10 10 5 -0.4774 0.0078 10 10 6 4.1022 0.0025 10 10 7 0.5704 -0.0079 10 10 8 -1.4914 -0.0034 10 10 9 0.1891 -0.0008 10 10 10 -1.3794 0.0026 10 10 11 -0.2346 0.0022 10 10 12 0.4529 0.0007 10 10 13 -0.4951 -0.0003 10 10 14 0.2626 -0.0001 10 10 15 0.3644 0.0000 10 10 16 0.2879 -0.0035 10 10 17 0.5593 0.0010 10 10 18 0.5003 0.0010 10 10 19 -0.8539 0.0013 10 10 20 -0.0890 -0.0006 10 10 21 0.5450 -0.0086 10 11 0 2.5997 0.0061 10 11 1 0.1002 0.0081 10 11 2 -1.3315 -0.0047 10 11 3 0.7568 -0.0032 10 11 4 -0.2791 0.0015 10 11 5 -1.7454 0.0014 10 11 6 1.3178 0.0082 10 11 7 0.6964 -0.0012 10 11 8 -0.8184 -0.0038 10 11 9 1.2040 0.0021 10 11 10 -0.2159 -0.0002 10 11 11 -0.6124 0.0009 10 11 12 -0.3153 0.0004 10 11 13 -1.0775 -0.0028 10 11 14 0.3462 -0.0015 10 11 15 0.2509 0.0023 10 11 16 -0.1120 0.0014 10 11 17 0.0246 0.0012 10 11 18 0.4412 -0.0002 10 11 19 0.3098 0.0013 10 11 20 -0.1953 0.0025 10 11 21 0.9689 -0.0036 10 12 0 1.5661 0.0010 10 12 1 1.6378 0.0015 10 12 2 -0.7095 -0.0035 10 12 3 -0.3233 -0.0003 10 12 4 0.4555 0.0100 10 12 5 -1.0945 -0.0026 10 12 6 0.9503 -0.0018 10 12 7 1.5560 0.0043 10 12 8 -1.6543 -0.0047 10 12 9 -0.1941 0.0028 10 12 10 0.9493 0.0042 10 12 11 0.5857 -0.0029 10 12 12 0.1629 0.0007 10 12 13 -1.5806 -0.0011 10 12 14 -0.0107 -0.0038 10 12 15 0.4322 0.0008 10 12 16 -0.3455 0.0023 10 12 17 -0.1570 0.0034 10 12 18 -0.8597 0.0017 10 12 19 0.0487 0.0006 10 12 20 0.3333 0.0000 10 13 0 -0.1853 -0.0009 10 13 1 1.0648 -0.0083 10 13 2 0.2622 -0.0059 10 13 3 -0.4072 -0.0051 10 13 4 0.6314 0.0077 10 13 5 -0.8710 0.0061 10 13 6 -0.6663 -0.0081 10 13 7 2.1461 0.0029 10 13 8 -0.0252 0.0009 10 13 9 -1.2397 -0.0000 10 13 10 0.3684 0.0091 10 13 11 0.6231 -0.0037 10 13 12 0.5460 -0.0063 10 13 13 -0.8097 0.0014 10 13 14 0.2951 -0.0027 10 13 15 0.9342 -0.0009 10 13 16 -0.6393 0.0003 10 13 17 0.4681 0.0004 10 13 18 -0.4045 0.0066 10 13 19 -1.4252 0.0068 10 13 20 -0.1646 0.0005 10 14 0 -0.7117 0.0016 10 14 1 -0.2991 -0.0077 10 14 2 0.0209 -0.0017 10 14 3 -0.4436 -0.0014 10 14 4 0.4645 -0.0068 10 14 5 0.2965 0.0065 10 14 6 -1.1783 -0.0010 10 14 7 0.5696 -0.0056 10 14 8 0.9375 0.0005 10 14 9 -0.6400 -0.0016 10 14 10 -0.0625 0.0097 10 14 11 0.2785 0.0056 10 14 12 -0.0717 -0.0093 10 14 13 -0.9217 -0.0041 10 14 14 0.1894 -0.0025 10 14 15 1.6504 -0.0016 10 14 16 -0.5830 0.0008 10 14 17 -0.0073 -0.0048 10 14 18 1.4553 0.0034 10 15 0 0.0937 -0.0059 10 15 1 -0.8279 -0.0040 10 15 2 -0.5630 -0.0005 10 15 3 -0.3032 0.0064 10 15 4 -0.0351 -0.0067 10 15 5 0.1684 -0.0055 10 15 6 -0.6129 0.0041 10 15 7 -0.1180 -0.0007 10 15 8 0.6605 0.0037 10 15 9 0.1616 0.0018 10 15 10 -0.0219 0.0009 10 15 11 0.2332 0.0057 10 15 12 0.2010 -0.0003 10 15 13 -0.8659 -0.0041 10 15 14 -0.8314 -0.0068 10 15 15 1.2115 -0.0078 10 15 16 0.1977 -0.0023 10 15 17 -1.2256 -0.0044 10 16 0 1.3510 -0.0071 10 16 1 0.0631 0.0034 10 16 2 -0.5288 -0.0010 10 16 3 -0.3907 -0.0068 10 16 4 -0.0471 0.0045 10 16 5 -0.0940 -0.0000 10 16 6 -0.7535 -0.0103 10 16 7 -0.0118 -0.0143 10 16 8 0.2313 0.0007 10 16 9 -0.0757 0.0147 10 16 10 -0.0801 0.0119 10 16 11 -0.1502 0.0056 10 16 12 0.6399 0.0035 10 16 13 0.3389 0.0047 10 16 14 -0.7896 -0.0020 10 16 15 0.2068 -0.0096 10 17 0 0.7154 -0.0003 10 17 1 0.6554 0.0153 10 17 2 0.7071 0.0187 10 17 3 0.2927 -0.0206 10 17 4 -0.3978 -0.0085 10 17 5 -0.1539 0.0229 10 17 6 -0.9914 0.0075 10 17 7 0.1416 -0.0218 10 17 8 1.0364 -0.0231 10 17 9 -0.2428 -0.0100 10 17 10 -0.5140 0.0057 10 17 11 -0.8453 0.0160 10 17 12 -0.1532 0.0107 10 17 13 0.6042 0.0122 10 18 3 1.4618 0.0006 10 18 4 0.0693 -0.0245 10 18 5 -0.0674 0.0050 10 18 7 -0.8186 0.0086 10 18 8 1.3873 -0.0037 11 -8 0 0.9382 0.0096 11 -8 1 0.2427 0.0086 11 -8 2 -0.3819 -0.0062 11 -8 3 -0.6061 -0.0010 11 -7 0 1.0348 -0.0074 11 -7 1 -0.8416 0.0037 11 -7 2 -0.6755 0.0087 11 -7 3 0.5902 -0.0045 11 -7 4 -0.6705 -0.0032 11 -7 5 -0.5162 0.0014 11 -7 6 -0.0992 -0.0048 11 -7 7 -0.4105 0.0021 11 -6 0 2.3045 -0.0024 11 -6 1 0.0560 -0.0067 11 -6 2 -1.9691 0.0097 11 -6 3 0.8676 0.0068 11 -6 4 0.4101 -0.0100 11 -6 5 -0.9099 -0.0071 11 -6 6 0.3462 -0.0038 11 -6 7 -0.9234 -0.0054 11 -6 8 -0.8402 0.0137 11 -6 9 0.5040 0.0143 11 -5 0 1.3908 0.0016 11 -5 1 1.8210 -0.0021 11 -5 2 -1.6581 0.0000 11 -5 3 0.1221 0.0110 11 -5 4 1.3810 0.0015 11 -5 5 -1.2409 -0.0090 11 -5 6 0.0611 -0.0028 11 -5 7 1.2028 -0.0046 11 -5 8 -0.9009 0.0021 11 -5 9 -0.2469 0.0097 11 -5 10 -0.5479 -0.0137 11 -5 11 -1.1304 -0.0067 11 -5 12 0.3317 0.0192 11 -4 0 -0.3972 -0.0025 11 -4 1 2.2246 0.0060 11 -4 2 -0.4470 0.0009 11 -4 3 -0.7877 -0.0013 11 -4 4 1.3487 0.0041 11 -4 5 -0.3153 -0.0018 11 -4 6 -1.6050 -0.0018 11 -4 7 1.2584 -0.0024 11 -4 8 1.0489 -0.0042 11 -4 9 -0.3211 0.0131 11 -4 10 0.1257 -0.0006 11 -4 11 -1.2154 -0.0178 11 -4 12 -0.6970 -0.0019 11 -4 13 0.3495 0.0055 11 -3 0 -1.7874 -0.0060 11 -3 1 1.4392 -0.0006 11 -3 2 0.9642 0.0075 11 -3 3 -0.1429 0.0005 11 -3 4 0.3982 -0.0021 11 -3 5 0.3276 0.0010 11 -3 6 -1.2854 0.0024 11 -3 7 -0.8103 0.0021 11 -3 8 1.4520 -0.0129 11 -3 9 0.3924 -0.0010 11 -3 10 0.3550 0.0137 11 -3 11 0.1100 -0.0023 11 -3 12 -1.4626 -0.0039 11 -3 13 -0.5091 -0.0087 11 -3 14 0.3671 0.0029 11 -3 15 0.2422 0.0146 11 -2 0 -1.8500 0.0047 11 -2 1 -0.1178 -0.0033 11 -2 2 0.4943 -0.0054 11 -2 3 0.6398 0.0029 11 -2 4 1.0204 0.0001 11 -2 5 -0.0976 -0.0021 11 -2 6 0.1394 0.0007 11 -2 7 -0.9416 0.0075 11 -2 8 -0.2554 -0.0036 11 -2 9 0.4207 -0.0127 11 -2 10 0.0364 0.0043 11 -2 11 1.4658 0.0018 11 -2 12 0.0244 0.0016 11 -2 13 -1.7492 -0.0002 11 -2 14 -0.4305 -0.0038 11 -2 15 0.4149 0.0132 11 -2 16 -0.0872 -0.0045 11 -1 0 -1.2293 0.0068 11 -1 1 -0.9261 0.0139 11 -1 2 -0.1086 -0.0073 11 -1 3 -0.1325 -0.0036 11 -1 4 1.8178 0.0081 11 -1 5 -0.3296 0.0012 11 -1 6 -0.6365 -0.0039 11 -1 7 0.6776 0.0004 11 -1 8 -0.0656 0.0028 11 -1 9 0.1374 -0.0072 11 -1 10 -0.8893 -0.0032 11 -1 11 0.1795 -0.0020 11 -1 12 1.7025 -0.0044 11 -1 13 -0.2462 0.0035 11 -1 14 -0.7938 -0.0009 11 -1 15 0.1607 0.0093 11 -1 16 -0.5490 0.0057 11 -1 17 -0.8160 -0.0103 11 0 0 0.0641 -0.0105 11 0 1 -1.9499 0.0118 11 0 2 -1.0279 -0.0004 11 0 3 -0.9975 -0.0133 11 0 4 1.9711 0.0073 11 0 5 1.9276 0.0107 11 0 6 -1.5937 0.0035 11 0 7 -0.8169 0.0019 11 0 8 0.1083 0.0022 11 0 9 1.0249 -0.0002 11 0 10 0.3740 -0.0035 11 0 11 -1.1384 -0.0049 11 0 12 0.3320 -0.0088 11 0 13 0.7668 -0.0020 11 0 14 0.0295 0.0003 11 0 15 0.4545 0.0008 11 0 16 -0.2649 0.0023 11 0 17 -0.9768 -0.0040 11 0 18 -0.3262 0.0111 11 1 0 2.5856 -0.0118 11 1 1 -0.5742 -0.0004 11 1 2 -1.4967 0.0073 11 1 3 -2.3041 -0.0140 11 1 4 -1.1576 -0.0097 11 1 5 2.4984 0.0016 11 1 6 1.2632 0.0021 11 1 7 -0.5556 0.0095 11 1 8 -1.0722 0.0074 11 1 9 -0.1840 0.0030 11 1 10 1.0580 0.0030 11 1 11 -0.1208 -0.0009 11 1 12 -0.1931 -0.0046 11 1 13 0.7154 -0.0022 11 1 14 0.2626 0.0003 11 1 15 0.1991 -0.0023 11 1 16 -0.0733 -0.0068 11 1 17 -0.3654 -0.0125 11 1 18 0.2809 0.0053 11 2 0 2.3412 0.0031 11 2 1 0.7830 -0.0091 11 2 2 0.4927 0.0065 11 2 3 0.3380 0.0031 11 2 4 -2.1466 -0.0085 11 2 5 -1.1602 -0.0065 11 2 6 0.0781 -0.0104 11 2 7 0.5544 0.0005 11 2 8 0.1116 0.0108 11 2 9 -0.6592 0.0022 11 2 10 0.1363 0.0021 11 2 11 0.0018 0.0017 11 2 12 -0.1132 -0.0026 11 2 13 0.9304 0.0028 11 2 14 0.8724 0.0060 11 2 15 0.1969 0.0028 11 2 16 -0.2752 -0.0013 11 2 17 -0.5188 -0.0110 11 2 18 0.7594 -0.0085 11 2 19 0.1852 0.0104 11 3 0 1.2807 0.0203 11 3 1 -0.5457 0.0016 11 3 2 -0.7678 -0.0022 11 3 3 1.7565 0.0052 11 3 4 0.9187 -0.0031 11 3 5 0.6981 -0.0013 11 3 6 -0.4796 -0.0038 11 3 7 -0.9773 -0.0096 11 3 8 -0.2058 0.0034 11 3 9 -1.2424 0.0045 11 3 10 -1.0315 0.0009 11 3 11 -0.0633 0.0044 11 3 12 0.1656 -0.0036 11 3 13 0.4077 -0.0039 11 3 14 0.6353 0.0031 11 3 15 0.6235 0.0013 11 3 16 0.5956 0.0036 11 3 17 -0.3994 0.0046 11 3 18 -0.0101 -0.0048 11 3 19 0.5638 0.0005 11 3 20 -0.5779 0.0049 11 4 0 1.3701 0.0065 11 4 1 0.7253 0.0142 11 4 2 -1.3465 0.0063 11 4 3 -0.3673 0.0071 11 4 4 -1.5516 -0.0023 11 4 5 0.7567 -0.0054 11 4 6 2.4888 0.0050 11 4 7 1.0386 -0.0050 11 4 8 1.4747 -0.0084 11 4 9 -0.4663 0.0023 11 4 10 -2.6518 0.0015 11 4 11 -1.8557 0.0054 11 4 12 0.0254 0.0054 11 4 13 0.3493 -0.0020 11 4 14 -0.4022 -0.0006 11 4 15 -0.3252 -0.0030 11 4 16 0.9083 -0.0049 11 4 17 0.9176 0.0060 11 4 18 -0.3203 0.0029 11 4 19 0.1676 -0.0043 11 4 20 -0.1241 0.0052 11 5 0 -1.1912 -0.0159 11 5 1 1.4235 -0.0014 11 5 2 1.4168 0.0045 11 5 3 1.8258 0.0076 11 5 4 -2.1443 0.0053 11 5 5 -3.1797 -0.0041 11 5 6 0.3246 0.0041 11 5 7 0.3806 0.0040 11 5 8 2.1295 -0.0117 11 5 9 2.5262 -0.0053 11 5 10 0.3577 0.0022 11 5 11 -1.2496 0.0007 11 5 12 -1.1881 0.0047 11 5 13 -0.0137 0.0036 11 5 14 -0.3150 0.0001 11 5 15 -1.0787 0.0022 11 5 16 -0.7639 -0.0010 11 5 17 0.6541 0.0006 11 5 18 0.2215 0.0034 11 5 19 -0.0689 -0.0064 11 5 20 0.1144 0.0028 11 5 21 0.1091 0.0041 11 6 0 -3.6956 -0.0057 11 6 1 -1.8993 -0.0088 11 6 2 1.0150 -0.0036 11 6 3 3.1456 0.0001 11 6 4 1.1948 0.0042 11 6 5 -1.7899 0.0005 11 6 6 -0.1507 -0.0001 11 6 7 -1.1784 0.0057 11 6 8 -0.8665 -0.0042 11 6 9 0.1059 -0.0088 11 6 10 0.7617 -0.0009 11 6 11 2.1021 -0.0005 11 6 12 0.1405 -0.0002 11 6 13 -0.4890 0.0038 11 6 14 0.5183 -0.0015 11 6 15 0.4369 -0.0019 11 6 16 -1.0180 0.0068 11 6 17 -1.0673 0.0027 11 6 18 -0.1522 0.0020 11 6 19 -0.0556 -0.0037 11 6 20 0.2432 -0.0008 11 6 21 -0.3150 0.0128 11 7 0 -1.4327 0.0032 11 7 1 -3.9716 -0.0029 11 7 2 -1.2094 -0.0051 11 7 3 0.8247 -0.0011 11 7 4 0.9784 0.0040 11 7 5 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-1.4145 0.0229 14 14 6 1.0955 -0.0034 14 14 7 1.0785 -0.0162 14 14 8 -2.1755 -0.0020 14 14 12 -2.1547 0.0065 14 14 13 -0.1657 0.0157 14 15 0 -0.3038 0.0239 14 15 1 0.7538 -0.0017 14 15 2 -1.3026 -0.0247 14 15 3 -1.4631 -0.0157 14 15 4 1.0473 0.0109 14 15 5 -0.2591 0.0215 14 15 6 0.2607 -0.0008 14 15 7 1.7525 -0.0283 14 15 8 -0.7968 0.0018 14 15 9 -1.5899 0.0120 14 15 10 1.1171 -0.0005 14 15 11 1.6826 0.0001 14 16 1 1.1068 0.0048 14 16 2 0.2561 -0.0075 14 16 3 -1.6734 -0.0231 14 16 4 -0.0964 0.0099 14 16 5 0.2219 0.0287 14 16 6 -0.7346 0.0095 14 16 7 0.6079 -0.0299 15 -2 0 0.0566 0.0104 15 -2 1 0.5746 0.0128 15 -2 2 0.0157 -0.0399 15 -2 3 -0.3649 0.0079 15 -2 4 -0.4340 0.0392 15 -1 0 -1.0179 -0.0066 15 -1 1 0.6671 0.0200 15 -1 2 0.6690 -0.0295 15 -1 3 -0.0118 -0.0263 15 -1 4 -0.5898 0.0254 15 -1 5 -0.2682 0.0004 15 -1 6 0.7131 0.0043 15 -1 7 -0.3592 0.0156 15 0 0 -1.4563 -0.0026 15 0 1 -0.5409 0.0042 15 0 2 0.2048 -0.0011 15 0 3 0.2061 -0.0090 15 0 4 -0.1633 0.0144 15 0 5 -0.8811 -0.0083 15 0 6 0.7772 -0.0170 15 0 7 1.0166 0.0183 15 0 8 -1.0524 -0.0072 15 0 9 -0.2644 -0.0204 15 1 0 0.3944 0.0098 15 1 1 0.2480 -0.0142 15 1 2 -0.3552 -0.0114 15 1 3 -0.1506 0.0076 15 1 4 -0.0197 0.0198 15 1 5 -1.6613 0.0034 15 1 6 -0.9729 -0.0122 15 1 7 1.9876 0.0097 15 1 8 0.9508 -0.0005 15 1 9 -0.9256 -0.0181 15 1 10 0.0551 -0.0060 15 2 0 -0.2187 0.0151 15 2 1 1.4465 -0.0026 15 2 2 0.6212 -0.0157 15 2 3 0.7285 0.0029 15 2 4 0.9826 0.0102 15 2 5 -1.2611 -0.0004 15 2 6 -2.8101 -0.0001 15 2 7 -0.7029 0.0126 15 2 8 1.4741 -0.0003 15 2 9 0.4422 -0.0078 15 2 10 0.1954 0.0020 15 2 11 0.8012 -0.0109 15 2 12 0.0937 -0.0120 15 3 0 -2.1451 -0.0009 15 3 1 -0.5846 0.0013 15 3 2 0.3891 -0.0043 15 3 3 1.5135 0.0033 15 3 4 2.1902 0.0077 15 3 5 0.5024 -0.0002 15 3 6 -0.5944 0.0049 15 3 7 -1.8617 0.0153 15 3 8 -1.6485 -0.0041 15 3 9 -0.3672 -0.0100 15 3 10 -0.0615 0.0111 15 3 11 1.1039 0.0001 15 3 12 1.1758 -0.0144 15 3 13 0.1271 -0.0149 15 4 0 -0.4295 -0.0115 15 4 1 -2.9663 -0.0091 15 4 2 -1.7302 -0.0040 15 4 3 1.0897 -0.0048 15 4 4 1.6484 -0.0073 15 4 5 -0.2978 -0.0033 15 4 6 1.5794 0.0094 15 4 7 2.0470 0.0232 15 4 8 -1.5669 0.0070 15 4 9 -1.5776 -0.0103 15 4 10 -1.1597 0.0047 15 4 11 -1.1473 0.0048 15 4 12 0.7300 0.0038 15 4 13 1.0017 -0.0081 15 4 14 0.4661 -0.0269 15 5 0 2.9568 -0.0009 15 5 1 -1.6979 -0.0050 15 5 2 -3.0719 0.0006 15 5 3 0.7306 -0.0006 15 5 4 1.2010 -0.0151 15 5 5 -2.3508 -0.0162 15 5 6 -0.8624 -0.0067 15 5 7 3.4776 0.0080 15 5 8 1.1876 0.0150 15 5 9 -0.4062 0.0045 15 5 10 0.3431 0.0058 15 5 11 -1.7353 -0.0044 15 5 12 -1.2371 0.0014 15 5 13 0.7065 0.0159 15 5 14 0.1933 -0.0199 15 6 0 2.4825 0.0044 15 6 1 0.5280 0.0009 15 6 2 -2.3815 0.0034 15 6 3 1.0600 0.0075 15 6 4 1.6449 -0.0024 15 6 5 -2.1013 -0.0081 15 6 6 -2.7649 -0.0091 15 6 7 0.7463 -0.0122 15 6 8 1.6387 0.0022 15 6 9 0.3207 0.0068 15 6 10 0.9420 0.0105 15 6 11 -0.3253 0.0024 15 6 12 -1.2675 -0.0127 15 6 13 0.9031 0.0114 15 6 14 0.8720 -0.0028 15 7 0 0.5262 0.0038 15 7 1 1.0671 -0.0001 15 7 2 -0.9509 0.0013 15 7 3 1.6054 0.0048 15 7 4 1.9579 0.0051 15 7 5 -1.5039 0.0007 15 7 6 -1.6695 -0.0022 15 7 7 -1.0770 -0.0133 15 7 8 0.0665 -0.0040 15 7 9 1.4560 0.0058 15 7 10 0.7442 0.0017 15 7 11 -0.6824 0.0077 15 7 12 -1.4646 -0.0059 15 7 13 0.0810 0.0036 15 7 14 1.5007 0.0139 15 8 0 -1.7697 0.0018 15 8 1 -0.6047 -0.0045 15 8 2 -0.0169 -0.0001 15 8 3 2.3937 -0.0010 15 8 4 3.2646 0.0038 15 8 5 -1.3200 0.0055 15 8 6 -1.0144 0.0007 15 8 7 -0.2807 -0.0094 15 8 8 -2.2577 -0.0084 15 8 9 0.9636 0.0048 15 8 10 2.2663 -0.0030 15 8 11 -0.1586 -0.0017 15 8 12 -0.9318 -0.0044 15 8 13 -0.8499 -0.0038 15 8 14 -0.0578 0.0242 15 9 0 -1.8861 0.0050 15 9 1 -3.2058 -0.0036 15 9 2 -1.8201 0.0007 15 9 3 0.6135 0.0000 15 9 4 3.9555 -0.0020 15 9 5 0.8701 0.0030 15 9 6 -1.3731 0.0011 15 9 7 1.4055 0.0006 15 9 8 -1.5395 -0.0022 15 9 9 -1.9051 -0.0031 15 9 10 1.5689 -0.0084 15 9 11 0.5835 -0.0070 15 9 12 0.0791 -0.0068 15 9 13 0.1696 -0.0153 15 10 0 0.6080 0.0018 15 10 1 -1.8106 0.0058 15 10 2 -1.9846 0.0026 15 10 3 -1.5845 0.0024 15 10 4 0.6708 -0.0001 15 10 5 1.8891 0.0026 15 10 6 -1.3770 0.0031 15 10 7 0.6300 0.0072 15 10 8 1.8540 0.0110 15 10 9 -1.4234 0.0013 15 10 10 -0.5166 -0.0125 15 10 11 0.0383 -0.0098 15 10 12 -0.2888 -0.0042 15 11 0 0.9824 -0.0145 15 11 1 -0.1757 0.0060 15 11 2 -0.9239 0.0068 15 11 3 0.4062 -0.0058 15 11 4 -0.4918 -0.0094 15 11 5 0.3816 -0.0068 15 11 6 -0.6123 0.0046 15 11 7 -2.0747 0.0179 15 11 8 1.2792 0.0168 15 11 9 1.2637 0.0078 15 11 10 -0.1988 -0.0014 15 11 11 -0.1508 -0.0030 15 11 12 -0.1851 0.0037 15 12 0 0.7217 -0.0078 15 12 1 0.8715 0.0034 15 12 2 -1.8692 0.0133 15 12 3 0.8459 -0.0025 15 12 4 1.9690 -0.0134 15 12 5 -0.4781 -0.0171 15 12 6 0.6266 -0.0109 15 12 7 -1.0600 0.0142 15 12 8 -1.7078 0.0120 15 12 9 0.5165 -0.0074 15 12 10 0.7388 0.0026 15 12 11 0.1113 0.0107 15 13 0 -0.7054 0.0079 15 13 1 1.1380 0.0117 15 13 2 -1.7515 0.0086 15 13 3 -1.3714 -0.0051 15 13 4 3.2185 -0.0145 15 13 5 -0.0264 -0.0030 15 13 6 -0.4313 0.0028 15 13 7 1.8054 0.0121 15 13 8 -0.9028 0.0097 15 13 9 -1.4263 -0.0281 15 13 10 0.4353 -0.0222 15 14 0 -0.4473 0.0089 15 14 1 0.4397 0.0333 15 14 2 -0.7302 0.0187 15 14 3 -3.0429 -0.0118 15 14 4 1.4823 -0.0385 15 14 5 1.2901 -0.0186 15 14 6 -1.6790 0.0219 15 14 7 1.6449 0.0236 15 14 8 1.2997 0.0194 15 15 1 0.3651 0.0300 15 15 2 1.0006 0.0418 15 15 3 -1.5967 0.0111 15 15 4 -0.8961 -0.0350 15 15 5 0.9162 -0.0395 15 15 6 -1.3723 0.0136 15 15 7 0.2094 0.0207 16 0 0 -0.0067 0.0073 16 0 1 -0.2145 0.0044 16 0 2 -0.3021 0.0172 16 0 3 -0.3962 -0.0190 16 1 0 -0.3031 0.0143 16 1 1 0.4265 0.0248 16 1 2 0.6030 0.0032 16 1 3 -0.8649 -0.0269 16 1 4 0.7406 -0.0228 16 1 5 1.6739 0.0226 16 1 6 -1.4074 0.0133 16 2 0 -1.7390 0.0041 16 2 1 -0.6333 0.0396 16 2 2 0.9892 0.0105 16 2 3 -0.7957 -0.0219 16 2 4 -0.2337 -0.0140 16 2 5 2.8798 0.0077 16 2 6 0.8548 -0.0024 16 2 7 -1.8454 -0.0070 16 2 8 -0.7698 0.0239 16 3 0 -0.8026 -0.0155 16 3 1 -1.3917 0.0239 16 3 2 0.2338 0.0088 16 3 3 -0.9483 -0.0199 16 3 4 -1.6032 -0.0028 16 3 5 1.2201 0.0133 16 3 6 2.2625 -0.0052 16 3 7 0.6971 -0.0110 16 3 8 -0.1180 0.0183 16 3 9 -0.6472 0.0147 16 3 10 -0.9310 -0.0059 16 4 0 1.2658 -0.0127 16 4 1 0.1688 0.0064 16 4 2 -0.3115 0.0033 16 4 3 -0.9729 -0.0182 16 4 4 -1.0990 -0.0117 16 4 5 -0.5302 0.0004 16 4 6 -0.4334 -0.0100 16 4 7 0.7670 -0.0088 16 4 8 1.6277 0.0165 16 4 9 0.7061 0.0169 16 4 10 0.1323 0.0026 16 5 0 0.6690 0.0060 16 5 1 2.4682 0.0083 16 5 2 0.3107 0.0065 16 5 3 -1.3933 -0.0006 16 5 4 0.0192 -0.0052 16 5 5 0.8910 -0.0078 16 5 6 -1.5253 -0.0166 16 5 7 -1.8140 -0.0179 16 5 8 0.4998 0.0026 16 5 9 0.4267 0.0074 16 5 10 0.7015 0.0105 16 5 11 1.6088 0.0139 16 6 0 -1.3541 0.0040 16 6 1 2.3672 0.0087 16 6 2 1.0009 0.0096 16 6 3 -1.5256 0.0113 16 6 4 0.1990 0.0049 16 6 5 2.1089 -0.0070 16 6 6 0.4378 -0.0061 16 6 7 -2.1091 -0.0101 16 6 8 -1.1028 -0.0055 16 6 9 -0.1778 -0.0042 16 6 10 -0.3574 -0.0060 16 6 11 0.7891 0.0267 16 6 12 0.6985 0.0050 16 7 0 -1.3450 -0.0059 16 7 1 1.3529 -0.0033 16 7 2 0.6769 0.0085 16 7 3 -1.8358 0.0150 16 7 4 0.3445 0.0112 16 7 5 1.8873 -0.0073 16 7 6 1.8217 -0.0065 16 7 7 -0.0436 -0.0032 16 7 8 -2.2685 -0.0083 16 7 9 -0.8456 0.0019 16 7 10 0.7349 -0.0127 16 7 11 0.6136 0.0054 16 7 12 -0.0913 0.0275 16 8 0 -0.7722 -0.0025 16 8 1 0.3376 -0.0170 16 8 2 -0.2838 -0.0016 16 8 3 -3.0396 0.0133 16 8 4 0.0993 0.0128 16 8 5 1.9460 0.0039 16 8 6 1.2298 -0.0037 16 8 7 2.3583 -0.0030 16 8 8 -0.9723 -0.0157 16 8 9 -3.1128 -0.0033 16 8 10 0.3213 -0.0008 16 8 11 1.6881 -0.0123 16 8 12 0.8468 0.0178 16 9 0 1.2384 0.0139 16 9 1 1.4693 -0.0098 16 9 2 0.0699 -0.0137 16 9 3 -4.4850 0.0076 16 9 4 -2.6143 0.0096 16 9 5 1.9744 0.0128 16 9 6 0.3866 0.0072 16 9 7 1.7735 -0.0032 16 9 8 2.2665 -0.0094 16 9 9 -2.4653 -0.0041 16 9 10 -1.8025 0.0041 16 9 11 0.9492 -0.0134 16 9 12 0.9397 0.0026 16 10 0 0.7693 0.0053 16 10 1 2.7236 0.0007 16 10 2 3.1771 -0.0134 16 10 3 -1.5435 -0.0017 16 10 4 -4.4987 0.0051 16 10 5 -0.0614 0.0107 16 10 6 0.5038 0.0152 16 10 7 -0.8750 -0.0038 16 10 8 2.1918 -0.0063 16 10 9 0.6053 0.0117 16 10 10 -1.9654 0.0160 16 10 11 -0.2778 -0.0077 16 10 12 0.7401 -0.0070 16 11 0 -1.0514 -0.0042 16 11 1 0.5337 -0.0121 16 11 2 2.7464 -0.0101 16 11 3 1.6687 -0.0031 16 11 4 -1.5735 0.0058 16 11 5 -0.8529 0.0010 16 11 6 1.1822 -0.0033 16 11 7 -1.3086 -0.0111 16 11 8 -0.7767 -0.0097 16 11 9 1.3333 0.0157 16 11 10 -0.5566 0.0296 16 11 11 -1.1103 0.0062 16 12 0 -1.1184 0.0131 16 12 1 -0.4606 -0.0168 16 12 2 0.9561 -0.0155 16 12 3 -0.0141 0.0010 16 12 4 -0.0506 0.0197 16 12 5 0.1586 0.0191 16 12 6 1.2662 -0.0152 16 12 7 0.8675 -0.0329 16 12 8 -1.0637 -0.0160 16 12 9 -0.0321 0.0030 16 12 10 0.1910 0.0155 16 13 0 -0.6320 0.0096 16 13 1 -0.6995 -0.0094 16 13 2 1.1115 -0.0196 16 13 3 -1.3553 -0.0025 16 13 4 -1.4320 0.0153 16 13 5 0.7713 0.0270 16 13 6 0.0616 0.0028 16 13 7 0.7517 -0.0287 16 13 8 0.8592 -0.0061 16 14 3 -0.4125 0.0091 17 3 0 1.7952 -0.0357 17 3 1 -0.2000 -0.0315 17 3 2 -1.1245 0.0130 17 3 3 0.9953 0.0152 17 3 4 0.0889 -0.0128 17 4 0 1.4316 -0.0102 17 4 1 0.6008 -0.0227 17 4 2 -0.8448 0.0175 17 4 3 0.1917 0.0193 17 4 4 0.9914 -0.0156 17 4 5 -0.4541 -0.0231 17 4 6 -0.6538 -0.0000 17 5 0 -0.1188 0.0038 17 5 1 0.4405 -0.0090 17 5 2 0.4125 0.0155 17 5 3 -0.1683 0.0303 17 5 4 -0.0749 0.0119 17 5 5 0.2252 -0.0050 17 5 6 0.6171 -0.0086 17 6 0 -0.3892 -0.0076 17 6 1 -0.6961 -0.0156 17 6 2 0.9437 -0.0045 17 6 3 0.5425 0.0181 17 6 4 -0.4564 0.0314 17 6 5 -0.5334 0.0201 17 6 6 0.2260 -0.0007 17 6 7 1.0253 -0.0127 17 6 8 0.4298 -0.0128 17 7 0 -0.2233 -0.0015 17 7 1 -1.2501 -0.0212 17 7 2 0.8487 -0.0283 17 7 3 0.7383 -0.0123 17 7 4 -0.3093 0.0249 17 7 5 -0.5037 0.0392 17 7 6 -0.6928 0.0139 17 7 7 1.0273 -0.0058 17 7 8 1.1184 -0.0199 17 8 0 -0.1575 0.0201 17 8 1 -1.5918 -0.0000 17 8 2 0.5323 -0.0327 17 8 3 0.6594 -0.0340 17 8 4 -0.8493 -0.0073 17 8 5 -0.2513 0.0302 17 8 6 -1.4838 0.0313 17 8 7 -0.0121 0.0179 17 8 8 2.7823 -0.0043 17 9 0 0.3390 0.0159 17 9 1 -0.8535 0.0325 17 9 2 1.1181 -0.0089 17 9 3 1.8088 -0.0294 17 9 4 -1.4250 -0.0289 17 9 5 -0.7900 -0.0070 17 9 6 -1.1261 0.0267 17 9 7 -2.1860 0.0327 17 9 8 1.9892 0.0198 17 10 0 -0.4895 -0.0169 17 10 1 -1.9094 0.0260 17 10 2 0.3351 0.0167 17 10 3 3.9138 -0.0108 17 10 4 0.7526 -0.0247 17 10 5 -1.3683 -0.0362 17 10 6 -0.1898 0.0012 17 10 7 -2.1869 0.0338 17 10 8 -0.8203 0.0196 17 11 0 0.6600 -0.0087 17 11 1 -2.1396 0.0076 17 11 2 -2.5043 0.0191 17 11 3 1.9370 0.0005 17 11 4 2.4688 -0.0116 17 11 5 -0.4398 -0.0277 17 11 6 0.4635 -0.0188 17 11 7 0.0105 0.0192 17 12 3 -0.2403 -0.0005 0 0 0 0.0 0.0 ; _shelx_fab_checksum 25735 _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 -0.05909(9) 1.26995(9) 0.21303(6) 0.0691(4) Uani 1 1 d . . . . . Fe2 Fe 0.16011(9) 0.85981(9) 0.15590(6) 0.0689(4) Uani 1 1 d . . . . . F1 F -0.0610(5) 0.8836(6) 0.5331(3) 0.1130(17) Uani 1 1 d . U . . . F2 F 0.1092(5) 0.8448(5) 0.5455(3) 0.1063(17) Uani 1 1 d . U . . . F3 F 0.0433(5) 0.6871(5) 0.5848(3) 0.1008(16) Uani 1 1 d . U . . . F4 F -0.0259(5) 0.7144(5) 0.4833(3) 0.1138(19) Uani 1 1 d . U . . . F5 F 0.2394(5) 0.6674(6) 0.5123(4) 0.130(2) Uani 1 1 d . U . . . F6 F 0.1565(6) 0.6659(6) 0.4231(3) 0.133(2) Uani 1 1 d . U . . . F7 F 0.2084(5) 0.5040(6) 0.5868(3) 0.1071(17) Uani 1 1 d . U . . . F8 F 0.0970(5) 0.5069(5) 0.5141(4) 0.121(2) Uani 1 1 d . U . . . F14 F 0.7449(4) 0.0388(5) 0.0500(3) 0.1044(18) Uani 1 1 d . . . . . F15 F 0.7457(4) 0.1884(5) 0.0536(3) 0.1019(17) Uani 1 1 d . . . . . F16 F 0.7716(4) 0.0755(5) 0.1448(3) 0.1070(19) Uani 1 1 d . . . . . F20 F -0.0202(5) 0.6445(6) 0.0375(3) 0.127(2) Uani 1 1 d . . . . . F21 F 0.1136(5) 0.5225(5) 0.0049(3) 0.1024(18) Uani 1 1 d . . . . . F23 F -0.0832(5) 0.5872(7) 0.2841(4) 0.145(3) Uani 1 1 d . . . . . F24 F 0.0455(7) 0.4981(9) 0.3531(4) 0.170(4) Uani 1 1 d . . . . . F25 F 0.0177(8) 0.6534(8) 0.3119(5) 0.169(4) Uani 1 1 d . . . . . F26 F 0.6334(6) 0.6365(5) 0.0578(3) 0.113(2) Uani 1 1 d . . . . . F27 F 0.4939(4) 0.6381(4) 0.0151(2) 0.0884(15) Uani 1 1 d . . . . . F28 F 0.6386(4) 0.4999(4) 0.0278(3) 0.0898(15) Uani 1 1 d . . . . . F40 F 0.1290(6) 0.6610(5) 0.0142(3) 0.114(2) Uani 1 1 d . . . . . C1 C 0.0478(6) 1.0401(6) 0.2235(4) 0.0637(19) Uani 1 1 d . . . . . C2 C 0.0726(6) 1.1312(7) 0.2111(6) 0.083(3) Uani 1 1 d . . . . . C3 C 0.0592(8) 1.2069(7) 0.1454(6) 0.092(3) Uani 1 1 d . . . . . H3 H 0.047657 1.198742 0.100792 0.111 Uiso 1 1 calc R . . . . C4 C 0.0673(9) 1.2934(9) 0.1641(10) 0.127(5) Uani 1 1 d . . . . . H4 H 0.064321 1.354938 0.132880 0.153 Uiso 1 1 calc R . . . . C5 C 0.0804(9) 1.2760(9) 0.2342(9) 0.119(5) Uani 1 1 d . . . . . H5 H 0.086580 1.324482 0.258314 0.142 Uiso 1 1 calc R . . . . C6 C 0.0831(7) 1.1814(8) 0.2640(7) 0.099(3) Uani 1 1 d . . . . . H6 H 0.090638 1.152650 0.311858 0.118 Uiso 1 1 calc R . . . . C7 C -0.2047(6) 1.2552(7) 0.2283(4) 0.073(2) Uani 1 1 d . . . . . H7 H -0.216388 1.192600 0.233711 0.088 Uiso 1 1 calc R . . . . C8 C -0.2047(6) 1.3235(7) 0.1649(5) 0.078(2) Uani 1 1 d . . . . . H8 H -0.216217 1.314190 0.120601 0.093 Uiso 1 1 calc R . . . . C9 C -0.1844(7) 1.4088(7) 0.1793(6) 0.086(3) Uani 1 1 d . . . . . H9 H -0.181918 1.466452 0.146191 0.103 Uiso 1 1 calc R . . . . C10 C -0.1689(7) 1.3927(7) 0.2506(6) 0.089(3) Uani 1 1 d . . . . . H10 H -0.151576 1.436031 0.273886 0.107 Uiso 1 1 calc R . . . . C11 C -0.1842(7) 1.2971(8) 0.2825(5) 0.086(3) Uani 1 1 d . . . . . H11 H -0.180990 1.268378 0.330270 0.103 Uiso 1 1 calc R . . . . C12 C 0.0343(7) 0.9940(7) 0.1712(5) 0.072(2) Uani 1 1 d . . . . . C13 C 0.0048(7) 0.9007(7) 0.1853(5) 0.075(2) Uani 1 1 d . . . . . H13 H -0.018769 0.872854 0.228023 0.090 Uiso 1 1 calc R . . . . C14 C 0.0185(7) 0.8613(7) 0.1231(5) 0.078(2) Uani 1 1 d . . . . . H14 H 0.003086 0.804592 0.116113 0.094 Uiso 1 1 calc R . . . . C15 C 0.0599(8) 0.9236(8) 0.0736(6) 0.099(3) Uani 1 1 d . . . . . H15 H 0.078694 0.912462 0.027922 0.118 Uiso 1 1 calc R . . . . C16 C 0.0695(7) 1.0037(7) 0.1004(4) 0.076(2) Uani 1 1 d . . . . . H16 H 0.094547 1.054808 0.076389 0.092 Uiso 1 1 calc R . . . . C17 C 0.3023(7) 0.8340(8) 0.2024(6) 0.087(3) Uani 1 1 d . . . . . H17 H 0.317409 0.881125 0.223148 0.104 Uiso 1 1 calc R . . . . C18 C 0.2610(7) 0.7600(8) 0.2361(5) 0.085(3) Uani 1 1 d . . . . . H18 H 0.241979 0.749463 0.283232 0.102 Uiso 1 1 calc R . . . . C19 C 0.2530(7) 0.7037(7) 0.1859(6) 0.085(3) Uani 1 1 d . . . . . H19 H 0.226243 0.650195 0.194666 0.102 Uiso 1 1 calc R . . . . C20 C 0.2904(7) 0.7392(8) 0.1227(6) 0.086(3) Uani 1 1 d . . . . . H20 H 0.297149 0.712996 0.081519 0.103 Uiso 1 1 calc R . . . . C21 C 0.3170(7) 0.8254(8) 0.1326(6) 0.093(3) Uani 1 1 d . . . . . H21 H 0.340346 0.868436 0.097742 0.111 Uiso 1 1 calc R . . . . C22 C 0.0421(6) 0.9895(7) 0.2963(5) 0.072(2) Uani 1 1 d . . . . . C23 C -0.0489(6) 0.9766(7) 0.3226(4) 0.074(2) Uani 1 1 d . . . . . H23 H -0.111185 1.002354 0.294443 0.088 Uiso 1 1 calc R . . . . C24 C -0.0503(7) 0.9251(8) 0.3912(5) 0.087(3) Uani 1 1 d . . . . . H24 H -0.112143 0.913275 0.409013 0.104 Uiso 1 1 calc R . . . . C25 C 0.0401(8) 0.8920(8) 0.4324(5) 0.086(3) Uani 1 1 d . . . . . C26 C 0.1319(7) 0.9045(8) 0.4069(5) 0.081(3) Uani 1 1 d . . . . . H26 H 0.194118 0.879328 0.434994 0.098 Uiso 1 1 calc R . . . . C27 C 0.1318(6) 0.9549(7) 0.3386(5) 0.077(2) Uani 1 1 d . . . . . H27 H 0.194035 0.965783 0.320642 0.092 Uiso 1 1 calc R . . . . C28 C 0.0364(9) 0.8358(10) 0.5064(5) 0.0970(17) Uani 1 1 d . U . . . C29 C 0.0537(9) 0.7187(10) 0.5166(5) 0.0981(15) Uani 1 1 d . U . . . C30 C 0.1562(10) 0.6458(10) 0.4937(6) 0.1054(16) Uani 1 1 d . U . . . C31 C 0.1877(9) 0.5257(10) 0.5187(5) 0.0994(16) Uani 1 1 d . U . . . C34 C 0.4456(5) 0.2757(5) 0.1582(4) 0.0543(17) Uani 1 1 d . . . . . C35 C 0.5530(6) 0.2320(6) 0.1417(4) 0.0621(19) Uani 1 1 d . . . . . H35 H 0.600623 0.256025 0.158129 0.074 Uiso 1 1 calc R . . . . C36 C 0.5951(6) 0.1545(6) 0.1023(4) 0.0592(18) Uani 1 1 d . . . . . C37 C 0.5313(6) 0.1195(6) 0.0741(4) 0.066(2) Uani 1 1 d . . . . . H37 H 0.560632 0.066641 0.047161 0.080 Uiso 1 1 calc R . . . . C38 C 0.4195(6) 0.1651(7) 0.0866(5) 0.076(2) Uani 1 1 d D . . . . C39 C 0.3753(7) 0.2392(6) 0.1278(4) 0.068(2) Uani 1 1 d . . . . . H39 H 0.300118 0.266471 0.136351 0.081 Uiso 1 1 calc R . . . . C40 C 0.7110(7) 0.1165(7) 0.0876(5) 0.078(2) Uani 1 1 d . . . . . C42 C 0.2692(6) 0.4334(6) 0.1970(4) 0.0609(18) Uani 1 1 d . . . . . C43 C 0.2288(6) 0.4765(6) 0.1308(4) 0.0611(18) Uani 1 1 d . . . . . H43 H 0.275608 0.456792 0.093378 0.073 Uiso 1 1 calc R . . . . C44 C 0.1221(6) 0.5478(6) 0.1162(4) 0.0629(19) Uani 1 1 d . . . . . C45 C 0.0522(7) 0.5753(7) 0.1695(6) 0.085(3) Uani 1 1 d . . . . . H45 H -0.021505 0.619952 0.160970 0.102 Uiso 1 1 calc R . . . . C46 C 0.0925(7) 0.5358(8) 0.2366(5) 0.081(2) Uani 1 1 d . . . . . C47 C 0.1988(6) 0.4655(7) 0.2498(5) 0.072(2) Uani 1 1 d . . . . . H47 H 0.223432 0.439098 0.296112 0.086 Uiso 1 1 calc R . . . . C48 C 0.0868(7) 0.5926(8) 0.0435(6) 0.083(3) Uani 1 1 d . . . . . C49 C 0.0165(9) 0.5690(11) 0.2938(7) 0.106(3) Uani 1 1 d . . . . . C50 C 0.4605(6) 0.4362(5) 0.2017(4) 0.0574(17) Uani 1 1 d . . . . . C51 C 0.4946(6) 0.4739(6) 0.1363(4) 0.0588(18) Uani 1 1 d . . . . . H51 H 0.486446 0.448560 0.097371 0.071 Uiso 1 1 calc R . . . . C52 C 0.5392(6) 0.5463(6) 0.1285(4) 0.0612(19) Uani 1 1 d . . . . . C53 C 0.5543(6) 0.5851(6) 0.1826(4) 0.067(2) Uani 1 1 d . . . . . H53 H 0.586699 0.634192 0.175989 0.081 Uiso 1 1 calc R . . . . C54 C 0.5213(8) 0.5511(7) 0.2467(5) 0.078(2) Uani 1 1 d . . . . . C55 C 0.4705(7) 0.4805(7) 0.2567(4) 0.069(2) Uani 1 1 d . . . . . H55 H 0.442944 0.462639 0.300724 0.083 Uiso 1 1 calc R . . . . C56 C 0.5796(7) 0.5802(7) 0.0584(4) 0.069(2) Uani 1 1 d . . . . . C57 C 0.5398(10) 0.5849(10) 0.3094(6) 0.107(2) Uani 1 1 d D U . . . C58 C 0.4206(7) 0.2805(7) 0.2843(4) 0.0690(18) Uani 1 1 d D U . . . C59 C 0.5175(7) 0.2471(7) 0.3219(4) 0.079(2) Uani 1 1 d . U . . . H59 H 0.568234 0.276353 0.304885 0.095 Uiso 1 1 calc R . . . . C60 C 0.5401(7) 0.1749(8) 0.3812(4) 0.084(2) Uani 1 1 d D U . . . B1 B 0.3982(7) 0.3553(7) 0.2097(5) 0.065(2) Uani 1 1 d . . . . . F9 F 0.3769(7) 0.4775(8) 0.4929(6) 0.192(4) Uani 1 1 d . U . A 1 F10 F 0.2506(10) 0.4606(9) 0.4206(4) 0.199(4) Uani 1 1 d . U . A 1 F11 F 0.2398(10) 0.3080(11) 0.5273(10) 0.287(7) Uani 1 1 d D U . A 1 F12 F 0.3551(11) 0.3206(12) 0.5759(7) 0.243(5) Uani 1 1 d D U . A 1 F13 F 0.3865(12) 0.2788(14) 0.4887(9) 0.306(7) Uani 1 1 d D U . A 1 F17 F 0.261(3) 0.184(3) 0.034(2) 0.133(17) Uani 0.38(3) 1 d D . P B 1 F18 F 0.3049(14) 0.0735(16) 0.1289(14) 0.104(9) Uani 0.38(3) 1 d D . P B 1 F19 F 0.398(2) 0.034(3) 0.041(2) 0.147(17) Uani 0.38(3) 1 d D . P B 1 F29 F 0.6147(15) 0.5269(17) 0.3509(11) 0.147(6) Uani 0.540(12) 1 d D U P C 1 F30 F 0.5217(13) 0.6947(10) 0.2914(6) 0.120(4) Uani 0.540(12) 1 d D U P C 1 F31 F 0.4450(8) 0.6069(9) 0.3527(6) 0.094(3) Uani 0.540(12) 1 d D U P C 1 F32 F 0.6529(13) 0.2458(12) 0.4231(9) 0.142(6) Uani 0.509(18) 1 d D U P D 1 F33 F 0.7270(14) 0.0987(17) 0.3938(11) 0.165(7) Uani 0.509(18) 1 d D U P D 1 F34 F 0.6407(14) 0.1151(19) 0.4879(7) 0.157(7) Uani 0.509(18) 1 d D U P D 1 F35 F 0.4221(10) -0.0510(10) 0.4098(7) 0.120(5) Uani 0.444(8) 1 d D U P D 1 F36 F 0.2637(17) 0.0797(14) 0.3996(11) 0.076(6) Uani 0.444(8) 1 d D U P D 1 F37 F 0.3530(11) 0.0108(10) 0.3093(7) 0.107(4) Uani 0.444(8) 1 d D U P D 1 C32 C 0.2779(13) 0.4569(14) 0.4842(7) 0.135(3) Uani 1 1 d . U . A 1 C33 C 0.3102(10) 0.3487(17) 0.5162(8) 0.192(5) Uani 1 1 d D U . A 1 C41 C 0.342(2) 0.117(2) 0.074(2) 0.11(2) Uani 0.38(3) 1 d D . P B 1 C61 C 0.5089(18) 0.0909(16) 0.3922(12) 0.095(7) Uani 0.444(8) 1 d D U P D 1 H61 H 0.547677 0.024766 0.420231 0.114 Uiso 0.444(8) 1 calc R . P D 1 C62 C 0.4134(14) 0.1156(13) 0.3568(10) 0.074(5) Uani 0.444(8) 1 d D U P D 1 C63 C 0.3824(15) 0.1970(13) 0.2985(10) 0.069(5) Uani 0.444(8) 1 d D U P D 1 H63 H 0.333579 0.197168 0.266717 0.083 Uiso 0.444(8) 1 calc R . P D 1 C64 C 0.6377(14) 0.1650(16) 0.4200(8) 0.127(6) Uani 0.509(18) 1 d D U P D 1 C65 C 0.3597(14) 0.0417(14) 0.3697(11) 0.090(5) Uani 0.444(8) 1 d D U P D 1 F17A F 0.2503(12) 0.2138(17) 0.0338(9) 0.083(4) Uani 0.62(3) 1 d D . P B 2 F18A F 0.329(3) 0.0565(16) 0.086(2) 0.26(2) Uani 0.62(3) 1 d D . P B 2 F19A F 0.3852(10) 0.109(2) -0.0132(15) 0.168(11) Uani 0.62(3) 1 d D . P B 2 F29A F 0.5871(14) 0.5030(15) 0.3597(11) 0.103(4) Uani 0.460(12) 1 d D U P C 2 F30A F 0.6311(10) 0.6123(10) 0.2971(6) 0.100(4) Uani 0.460(12) 1 d D U P C 2 F31A F 0.4682(13) 0.6666(14) 0.3284(10) 0.134(5) Uani 0.460(12) 1 d D U P C 2 F32A F 0.6489(11) 0.1905(14) 0.4601(8) 0.119(5) Uani 0.491(18) 1 d D U P D 2 F33A F 0.7287(8) 0.1426(13) 0.3707(7) 0.099(5) Uani 0.491(18) 1 d D U P D 2 F34A F 0.6850(10) 0.0329(10) 0.4481(9) 0.128(6) Uani 0.491(18) 1 d D U P D 2 F35A F 0.2849(9) 0.1213(12) 0.4872(4) 0.134(5) Uani 0.556(8) 1 d D U P D 2 F36A F 0.1752(9) 0.2324(12) 0.4079(6) 0.143(6) Uani 0.556(8) 1 d D U P D 2 F37A F 0.270(2) 0.071(2) 0.3912(14) 0.160(13) Uani 0.556(8) 1 d D U P D 2 C41A C 0.3452(15) 0.136(2) 0.049(2) 0.112(11) Uani 0.62(3) 1 d D . P B 2 C61A C 0.4604(12) 0.1461(15) 0.4179(8) 0.083(5) Uani 0.556(8) 1 d D U P D 2 H61A H 0.474702 0.102825 0.462377 0.100 Uiso 0.556(8) 1 calc R . P D 2 C62A C 0.3591(11) 0.1835(13) 0.3866(7) 0.070(4) Uani 0.556(8) 1 d D U P D 2 C63A C 0.3379(12) 0.2502(13) 0.3214(6) 0.068(4) Uani 0.556(8) 1 d D U P D 2 H63A H 0.268518 0.275798 0.301294 0.082 Uiso 0.556(8) 1 calc R . P D 2 C64A C 0.6498(11) 0.1372(12) 0.4164(9) 0.091(5) Uani 0.491(18) 1 d D U P D 2 C65A C 0.2725(14) 0.152(2) 0.4181(7) 0.118(6) Uani 0.556(8) 1 d D U P D 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 0.0596(6) 0.0680(8) 0.0827(9) -0.0130(6) -0.0051(5) -0.0283(6) Fe2 0.0679(7) 0.0581(7) 0.0743(8) -0.0073(6) -0.0020(6) -0.0206(5) F1 0.113(3) 0.153(4) 0.073(3) -0.007(3) 0.016(3) -0.063(3) F2 0.127(4) 0.145(5) 0.061(3) -0.001(3) -0.012(3) -0.075(4) F3 0.098(3) 0.142(5) 0.066(2) -0.004(3) -0.002(2) -0.058(3) F4 0.118(3) 0.151(5) 0.089(3) 0.000(4) -0.023(3) -0.077(4) F5 0.109(4) 0.159(6) 0.156(5) -0.055(5) 0.017(4) -0.078(4) F6 0.152(6) 0.165(6) 0.085(3) -0.024(3) 0.022(3) -0.070(5) F7 0.099(4) 0.153(5) 0.075(3) -0.030(3) 0.003(2) -0.053(4) F8 0.110(4) 0.136(5) 0.141(5) -0.027(4) -0.019(3) -0.069(4) F14 0.070(3) 0.105(4) 0.147(5) -0.058(4) 0.006(3) -0.029(3) F15 0.082(3) 0.119(4) 0.121(5) -0.033(4) 0.030(3) -0.058(3) F16 0.062(3) 0.129(5) 0.114(5) -0.028(4) -0.018(3) -0.016(3) F20 0.083(4) 0.145(6) 0.111(5) 0.003(4) -0.023(3) -0.011(4) F21 0.123(4) 0.092(4) 0.076(3) -0.015(3) -0.027(3) -0.022(3) F23 0.074(4) 0.231(9) 0.159(7) -0.103(6) 0.045(4) -0.068(5) F24 0.131(6) 0.244(11) 0.104(6) -0.047(7) 0.056(5) -0.049(6) F25 0.191(8) 0.190(8) 0.173(8) -0.123(7) 0.088(6) -0.099(7) F26 0.151(5) 0.140(5) 0.093(4) -0.005(4) 0.008(4) -0.111(5) F27 0.078(3) 0.092(4) 0.069(3) 0.012(3) 0.000(2) -0.020(3) F28 0.090(3) 0.084(4) 0.075(3) 0.004(3) 0.016(3) -0.026(3) F40 0.147(5) 0.102(4) 0.090(4) 0.025(3) -0.026(4) -0.064(4) C1 0.048(4) 0.070(5) 0.073(5) -0.011(4) -0.006(3) -0.023(3) C2 0.057(4) 0.068(5) 0.120(8) -0.014(5) 0.018(5) -0.025(4) C3 0.088(6) 0.069(6) 0.115(8) -0.011(5) 0.041(6) -0.036(5) C4 0.076(7) 0.075(7) 0.226(17) -0.002(9) 0.029(9) -0.044(6) C5 0.081(7) 0.081(8) 0.207(16) -0.031(9) -0.033(9) -0.038(6) C6 0.073(6) 0.080(7) 0.153(10) -0.032(7) -0.030(6) -0.030(5) C7 0.059(4) 0.080(6) 0.076(6) 0.004(5) -0.014(4) -0.030(4) C8 0.061(5) 0.101(7) 0.074(6) -0.016(5) -0.017(4) -0.032(5) C9 0.064(5) 0.078(6) 0.106(8) -0.010(5) -0.023(5) -0.018(4) C10 0.076(5) 0.070(6) 0.109(8) -0.026(5) -0.027(5) -0.008(5) C11 0.066(5) 0.100(7) 0.085(7) -0.014(6) -0.012(4) -0.026(5) C12 0.067(5) 0.064(5) 0.077(6) -0.010(4) 0.002(4) -0.019(4) C13 0.074(5) 0.079(6) 0.070(6) 0.002(5) -0.005(4) -0.035(4) C14 0.081(5) 0.059(5) 0.083(6) -0.011(5) -0.012(5) -0.016(4) C15 0.075(6) 0.079(7) 0.108(8) -0.025(6) -0.024(5) 0.011(5) C16 0.082(5) 0.068(5) 0.066(6) -0.007(4) -0.003(4) -0.018(4) C17 0.065(5) 0.084(6) 0.109(8) -0.026(6) -0.009(5) -0.023(5) C18 0.074(5) 0.089(7) 0.073(6) 0.007(5) -0.014(4) -0.021(5) C19 0.070(5) 0.054(5) 0.122(9) -0.006(5) -0.014(5) -0.019(4) C20 0.063(5) 0.078(6) 0.089(7) -0.005(5) -0.010(5) -0.003(4) C21 0.069(5) 0.074(6) 0.116(9) 0.007(6) 0.011(5) -0.022(5) C22 0.063(5) 0.076(5) 0.078(6) -0.008(4) -0.004(4) -0.032(4) C23 0.062(4) 0.093(6) 0.067(5) -0.011(5) 0.000(4) -0.034(4) C24 0.066(5) 0.110(8) 0.078(6) -0.014(6) 0.003(4) -0.031(5) C25 0.105(7) 0.090(7) 0.063(6) -0.005(5) -0.007(5) -0.041(6) C26 0.061(5) 0.115(7) 0.070(6) -0.011(5) -0.015(4) -0.038(5) C27 0.059(4) 0.099(7) 0.079(6) -0.005(5) -0.014(4) -0.041(4) C28 0.110(4) 0.143(4) 0.050(4) -0.013(3) 0.004(3) -0.065(3) C29 0.102(3) 0.145(4) 0.062(3) -0.011(3) -0.004(2) -0.067(3) C30 0.111(3) 0.147(3) 0.084(3) -0.028(3) 0.016(3) -0.078(3) C31 0.101(4) 0.146(4) 0.075(3) -0.033(3) 0.004(3) -0.069(3) C34 0.055(4) 0.050(4) 0.055(4) 0.008(3) -0.013(3) -0.025(3) C35 0.063(4) 0.062(5) 0.062(5) -0.001(4) -0.007(4) -0.029(4) C36 0.057(4) 0.054(4) 0.062(5) -0.004(4) 0.000(3) -0.021(3) C37 0.060(4) 0.065(5) 0.077(5) -0.018(4) 0.006(4) -0.027(4) C38 0.057(4) 0.068(5) 0.111(7) -0.021(5) -0.010(4) -0.030(4) C39 0.066(5) 0.067(5) 0.076(5) -0.011(4) -0.006(4) -0.034(4) C40 0.073(5) 0.084(6) 0.085(6) -0.032(5) 0.001(5) -0.032(5) C42 0.072(5) 0.058(4) 0.060(5) -0.008(4) -0.002(4) -0.034(4) C43 0.062(4) 0.053(4) 0.066(5) -0.003(4) -0.009(4) -0.023(3) C44 0.065(4) 0.053(4) 0.064(5) -0.005(4) -0.008(4) -0.018(4) C45 0.072(5) 0.070(6) 0.119(9) -0.033(6) -0.009(6) -0.025(4) C46 0.081(6) 0.094(7) 0.082(6) -0.030(5) 0.018(5) -0.047(5) C47 0.061(4) 0.090(6) 0.072(5) -0.022(5) 0.003(4) -0.035(4) C48 0.063(5) 0.074(6) 0.101(7) -0.004(6) -0.010(5) -0.020(4) C49 0.093(8) 0.122(10) 0.106(9) -0.051(8) 0.028(7) -0.037(7) C50 0.056(4) 0.051(4) 0.060(5) 0.001(3) -0.008(3) -0.021(3) C51 0.062(4) 0.064(5) 0.046(4) -0.004(3) 0.001(3) -0.024(4) C52 0.065(4) 0.059(4) 0.058(5) 0.005(4) -0.005(3) -0.030(4) C53 0.072(5) 0.070(5) 0.064(5) 0.001(4) -0.003(4) -0.039(4) C54 0.095(6) 0.071(5) 0.078(6) -0.018(5) -0.022(5) -0.038(5) C55 0.079(5) 0.087(6) 0.052(5) -0.018(4) 0.001(4) -0.041(5) C56 0.074(5) 0.067(5) 0.069(5) 0.007(4) -0.005(4) -0.041(4) C57 0.112(4) 0.119(5) 0.101(5) -0.033(4) -0.025(3) -0.046(3) C58 0.077(4) 0.077(5) 0.057(4) -0.001(3) -0.006(3) -0.039(4) C59 0.076(4) 0.099(6) 0.064(4) 0.009(4) -0.009(3) -0.047(4) C60 0.082(4) 0.115(6) 0.056(4) 0.010(4) -0.012(3) -0.051(4) B1 0.070(5) 0.067(6) 0.060(5) 0.009(4) -0.008(4) -0.038(4) F9 0.123(4) 0.197(9) 0.245(9) -0.059(8) 0.064(5) -0.056(6) F10 0.250(9) 0.213(10) 0.099(4) -0.066(6) 0.017(5) -0.042(8) F11 0.196(10) 0.217(12) 0.48(2) -0.108(13) -0.030(11) -0.085(9) F12 0.238(12) 0.281(15) 0.222(11) -0.080(10) -0.005(9) -0.102(11) F13 0.246(12) 0.325(17) 0.289(13) -0.159(14) 0.033(10) -0.012(11) F17 0.10(2) 0.13(3) 0.21(4) -0.10(2) 0.002(19) -0.044(19) F18 0.055(9) 0.099(12) 0.20(2) -0.077(13) 0.030(12) -0.059(8) F19 0.123(18) 0.19(3) 0.22(3) -0.16(3) 0.08(2) -0.11(2) F29 0.118(6) 0.176(12) 0.117(9) -0.049(8) -0.033(7) -0.015(8) F30 0.163(11) 0.126(5) 0.102(9) -0.063(5) 0.007(7) -0.072(6) F31 0.117(5) 0.080(6) 0.083(6) -0.033(5) -0.026(4) -0.025(5) F32 0.127(10) 0.204(13) 0.100(10) 0.006(9) -0.061(8) -0.076(9) F33 0.123(12) 0.186(14) 0.135(11) 0.026(11) -0.033(9) -0.030(10) F34 0.126(11) 0.232(18) 0.101(8) 0.029(9) -0.059(7) -0.078(11) F35 0.111(9) 0.122(10) 0.123(9) 0.051(7) -0.052(7) -0.068(7) F36 0.091(14) 0.083(10) 0.059(10) 0.022(8) -0.010(9) -0.055(9) F37 0.119(10) 0.108(9) 0.106(8) 0.022(7) -0.033(7) -0.070(8) C32 0.147(5) 0.162(6) 0.090(5) -0.033(6) 0.035(4) -0.056(5) C33 0.184(12) 0.220(14) 0.206(12) -0.119(12) 0.025(8) -0.081(9) C41 0.08(3) 0.12(4) 0.16(4) -0.04(3) -0.04(3) -0.05(3) C61 0.089(10) 0.115(8) 0.078(13) 0.031(8) -0.035(10) -0.054(8) C62 0.072(9) 0.070(9) 0.070(9) 0.012(7) -0.022(7) -0.026(7) C63 0.066(9) 0.064(7) 0.070(10) 0.009(6) -0.018(7) -0.026(7) C64 0.090(11) 0.183(13) 0.096(9) 0.016(9) -0.057(7) -0.052(8) C65 0.076(10) 0.108(10) 0.086(9) 0.032(6) -0.021(7) -0.057(7) F17A 0.073(8) 0.097(9) 0.097(10) -0.046(8) 0.003(6) -0.040(6) F18A 0.26(3) 0.079(13) 0.46(6) 0.03(2) -0.24(4) -0.083(18) F19A 0.077(7) 0.178(19) 0.29(3) -0.15(2) 0.005(11) -0.044(9) F29A 0.094(8) 0.129(7) 0.102(9) -0.027(5) -0.033(7) -0.053(5) F30A 0.115(6) 0.106(8) 0.092(8) -0.026(6) -0.042(5) -0.046(6) F31A 0.128(8) 0.133(7) 0.136(14) -0.046(9) -0.020(7) -0.033(6) F32A 0.091(9) 0.146(13) 0.104(9) -0.004(9) -0.018(8) -0.038(8) F33A 0.050(5) 0.136(10) 0.088(7) 0.027(6) -0.017(4) -0.035(6) F34A 0.088(8) 0.115(9) 0.137(12) 0.031(7) 0.012(7) -0.023(6) F35A 0.120(7) 0.257(14) 0.045(4) 0.051(6) -0.021(4) -0.129(9) F36A 0.097(6) 0.221(14) 0.100(8) 0.058(7) -0.021(5) -0.091(8) F37A 0.13(2) 0.27(3) 0.13(2) 0.003(17) -0.009(14) -0.15(2) C41A 0.074(17) 0.064(13) 0.20(3) -0.076(16) 0.037(17) -0.006(11) C61A 0.079(6) 0.105(12) 0.062(7) 0.014(7) -0.013(4) -0.046(7) C62A 0.074(5) 0.090(10) 0.045(5) -0.007(5) -0.002(5) -0.036(7) C63A 0.081(5) 0.090(10) 0.047(5) -0.005(5) -0.010(4) -0.049(7) C64A 0.058(8) 0.113(9) 0.078(8) 0.021(6) -0.010(6) -0.028(6) C65A 0.097(7) 0.213(16) 0.046(5) 0.048(8) -0.020(5) -0.093(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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 _geom_angle_publ_flag C2 Fe1 C7 114.7(3) . . ? C3 Fe1 C2 42.2(4) . . ? C3 Fe1 C7 127.4(4) . . ? C3 Fe1 C8 108.3(4) . . ? C3 Fe1 C11 164.7(4) . . ? C4 Fe1 C2 67.8(4) . . ? C4 Fe1 C3 40.4(5) . . ? C4 Fe1 C6 66.9(6) . . ? C4 Fe1 C7 160.2(6) . . ? C4 Fe1 C8 121.4(6) . . ? C4 Fe1 C9 102.3(5) . . ? C4 Fe1 C10 115.8(5) . . ? C4 Fe1 C11 154.4(6) . . ? C5 Fe1 C2 66.8(4) . . ? C5 Fe1 C3 68.3(6) . . ? C5 Fe1 C4 39.9(5) . . ? C5 Fe1 C6 38.6(4) . . ? C5 Fe1 C7 159.9(6) . . ? C5 Fe1 C8 155.0(5) . . ? C5 Fe1 C9 117.3(4) . . ? C5 Fe1 C10 102.1(5) . . ? C5 Fe1 C11 121.4(6) . . ? C6 Fe1 C2 40.9(4) . . ? C6 Fe1 C3 69.8(5) . . ? C6 Fe1 C7 128.8(4) . . ? C6 Fe1 C8 165.6(4) . . ? C6 Fe1 C9 152.7(4) . . ? C6 Fe1 C11 109.6(5) . . ? C8 Fe1 C2 128.3(4) . . ? C8 Fe1 C7 40.5(3) . . ? C8 Fe1 C11 68.3(4) . . ? C9 Fe1 C2 160.2(4) . . ? C9 Fe1 C3 119.2(4) . . ? C9 Fe1 C7 68.7(4) . . ? C9 Fe1 C8 41.1(4) . . ? C9 Fe1 C11 68.8(4) . . ? C10 Fe1 C2 159.1(4) . . ? C10 Fe1 C3 152.3(4) . . ? C10 Fe1 C6 119.6(4) . . ? C10 Fe1 C7 69.4(4) . . ? C10 Fe1 C8 69.0(4) . . ? C10 Fe1 C9 40.5(4) . . ? C10 Fe1 C11 42.0(4) . . ? C11 Fe1 C2 127.4(4) . . ? C11 Fe1 C7 40.4(4) . . ? C12 Fe2 C14 70.4(3) . . ? C12 Fe2 C17 113.9(4) . . ? C12 Fe2 C18 121.0(4) . . ? C12 Fe2 C19 151.1(4) . . ? C12 Fe2 C20 169.4(4) . . ? C13 Fe2 C12 43.4(3) . . ? C13 Fe2 C14 40.8(4) . . ? C13 Fe2 C15 68.8(4) . . ? C13 Fe2 C16 70.9(4) . . ? C13 Fe2 C17 135.5(4) . . ? C13 Fe2 C18 110.1(4) . . ? C13 Fe2 C19 113.5(4) . . ? C13 Fe2 C20 142.3(4) . . ? C13 Fe2 C21 175.1(4) . . ? C14 Fe2 C20 109.3(4) . . ? C15 Fe2 C12 68.9(4) . . ? C15 Fe2 C14 40.6(4) . . ? C15 Fe2 C16 40.6(4) . . ? C15 Fe2 C17 149.7(5) . . ? C15 Fe2 C18 165.4(4) . . ? C15 Fe2 C19 125.2(4) . . ? C15 Fe2 C20 103.7(4) . . ? C15 Fe2 C21 114.3(5) . . ? C16 Fe2 C12 41.5(3) . . ? C16 Fe2 C14 69.6(4) . . ? C16 Fe2 C17 120.6(4) . . ? C16 Fe2 C18 153.9(4) . . ? C16 Fe2 C19 164.2(4) . . ? C16 Fe2 C20 128.1(4) . . ? C17 Fe2 C14 169.2(4) . . ? C17 Fe2 C20 68.4(4) . . ? C18 Fe2 C14 129.2(4) . . ? C18 Fe2 C17 40.0(4) . . ? C18 Fe2 C20 67.8(4) . . ? C19 Fe2 C14 103.4(4) . . ? C19 Fe2 C17 67.9(4) . . ? C19 Fe2 C18 40.9(4) . . ? C19 Fe2 C20 39.4(4) . . ? C21 Fe2 C12 133.3(4) . . ? C21 Fe2 C14 144.0(5) . . ? C21 Fe2 C16 108.8(4) . . ? C21 Fe2 C17 40.2(4) . . ? C21 Fe2 C18 67.8(4) . . ? C21 Fe2 C19 68.1(4) . . ? C21 Fe2 C20 41.8(4) . . ? C2 C1 C22 117.7(8) . . ? C12 C1 C2 123.5(8) . . ? C12 C1 C22 118.7(7) . . ? C1 C2 Fe1 114.4(5) . . ? C1 C2 C3 126.8(9) . . ? C3 C2 Fe1 68.2(5) . . ? C6 C2 Fe1 68.6(5) . . ? C6 C2 C1 124.2(9) . . ? C6 C2 C3 106.6(8) . . ? Fe1 C3 H3 125.4 . . ? C2 C3 Fe1 69.6(5) . . ? C2 C3 H3 127.8 . . ? C4 C3 Fe1 68.8(7) . . ? C4 C3 C2 104.3(12) . . ? C4 C3 H3 127.8 . . ? Fe1 C4 H4 126.0 . . ? C3 C4 Fe1 70.8(5) . . ? C3 C4 H4 125.0 . . ? C5 C4 Fe1 69.8(7) . . ? C5 C4 C3 110.0(11) . . ? C5 C4 H4 125.0 . . ? Fe1 C5 H5 125.0 . . ? C4 C5 Fe1 70.3(6) . . ? C4 C5 H5 124.5 . . ? C6 C5 Fe1 71.7(6) . . ? C6 C5 C4 110.9(11) . . ? C6 C5 H5 124.5 . . ? Fe1 C6 H6 125.5 . . ? C2 C6 Fe1 70.5(5) . . ? C2 C6 H6 125.9 . . ? C5 C6 Fe1 69.6(6) . . ? C5 C6 C2 108.1(12) . . ? C5 C6 H6 125.9 . . ? Fe1 C7 H7 126.9 . . ? C8 C7 Fe1 69.0(4) . . ? C8 C7 H7 125.9 . . ? C8 C7 C11 108.2(8) . . ? C11 C7 Fe1 69.7(5) . . ? C11 C7 H7 125.9 . . ? Fe1 C8 H8 126.0 . . ? C7 C8 Fe1 70.5(4) . . ? C7 C8 H8 125.8 . . ? C7 C8 C9 108.3(8) . . ? C9 C8 Fe1 69.2(4) . . ? C9 C8 H8 125.8 . . ? Fe1 C9 H9 127.1 . . ? C8 C9 Fe1 69.7(5) . . ? C8 C9 H9 125.7 . . ? C10 C9 Fe1 69.0(5) . . ? C10 C9 C8 108.5(9) . . ? C10 C9 H9 125.7 . . ? Fe1 C10 H10 124.4 . . ? C9 C10 Fe1 70.5(6) . . ? C9 C10 H10 126.1 . . ? C9 C10 C11 107.7(8) . . ? C11 C10 Fe1 70.6(5) . . ? C11 C10 H10 126.1 . . ? Fe1 C11 H11 127.8 . . ? C7 C11 Fe1 69.9(5) . . ? C7 C11 C10 107.2(9) . . ? C7 C11 H11 126.4 . . ? C10 C11 Fe1 67.4(6) . . ? C10 C11 H11 126.4 . . ? C1 C12 Fe2 116.1(6) . . ? C1 C12 C13 122.6(8) . . ? C1 C12 C16 129.6(8) . . ? C13 C12 Fe2 67.5(5) . . ? C16 C12 Fe2 69.2(5) . . ? C16 C12 C13 106.0(8) . . ? Fe2 C13 H13 125.1 . . ? C12 C13 Fe2 69.1(5) . . ? C12 C13 H13 126.0 . . ? C14 C13 Fe2 71.4(5) . . ? C14 C13 C12 108.0(8) . . ? C14 C13 H13 126.0 . . ? Fe2 C14 H14 129.2 . . ? C13 C14 Fe2 67.7(5) . . ? C13 C14 H14 126.7 . . ? C15 C14 Fe2 67.9(6) . . ? C15 C14 C13 106.6(8) . . ? C15 C14 H14 126.7 . . ? Fe2 C15 H15 125.6 . . ? C14 C15 Fe2 71.5(6) . . ? C14 C15 H15 124.1 . . ? C16 C15 Fe2 70.4(5) . . ? C16 C15 C14 111.9(10) . . ? C16 C15 H15 124.1 . . ? Fe2 C16 H16 126.9 . . ? C12 C16 Fe2 69.3(5) . . ? C12 C16 H16 126.3 . . ? C15 C16 Fe2 69.0(5) . . ? C15 C16 C12 107.4(9) . . ? C15 C16 H16 126.3 . . ? Fe2 C17 H17 127.6 . . ? C18 C17 Fe2 69.8(5) . . ? C18 C17 H17 126.0 . . ? C21 C17 Fe2 68.1(5) . . ? C21 C17 H17 126.0 . . ? C21 C17 C18 107.9(9) . . ? Fe2 C18 H18 126.3 . . ? C17 C18 Fe2 70.2(5) . . ? C17 C18 H18 126.3 . . ? C17 C18 C19 107.5(9) . . ? C19 C18 Fe2 68.8(5) . . ? C19 C18 H18 126.3 . . ? Fe2 C19 H19 124.5 . . ? C18 C19 Fe2 70.3(5) . . ? C18 C19 H19 125.1 . . ? C20 C19 Fe2 71.7(5) . . ? C20 C19 C18 109.9(9) . . ? C20 C19 H19 125.1 . . ? Fe2 C20 H20 128.6 . . ? C19 C20 Fe2 68.9(5) . . ? C19 C20 H20 127.1 . . ? C19 C20 C21 105.8(9) . . ? C21 C20 Fe2 67.0(5) . . ? C21 C20 H20 127.1 . . ? Fe2 C21 H21 123.0 . . ? C17 C21 Fe2 71.7(5) . . ? C17 C21 C20 108.7(9) . . ? C17 C21 H21 125.6 . . ? C20 C21 Fe2 71.3(5) . . ? C20 C21 H21 125.6 . . ? C23 C22 C1 121.7(7) . . ? C23 C22 C27 119.6(8) . . ? C27 C22 C1 118.7(7) . . ? C22 C23 H23 119.9 . . ? C22 C23 C24 120.2(8) . . ? C24 C23 H23 119.9 . . ? C23 C24 H24 120.5 . . ? C25 C24 C23 119.0(8) . . ? C25 C24 H24 120.5 . . ? C24 C25 C28 117.8(9) . . ? C26 C25 C24 121.4(9) . . ? C26 C25 C28 120.7(9) . . ? C25 C26 H26 120.7 . . ? C25 C26 C27 118.6(7) . . ? C27 C26 H26 120.7 . . ? C22 C27 C26 121.2(7) . . ? C22 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? F1 C28 F2 106.7(8) . . ? F1 C28 C25 109.3(9) . . ? F1 C28 C29 105.1(8) . . ? F2 C28 C25 109.3(8) . . ? F2 C28 C29 109.5(9) . . ? C25 C28 C29 116.5(9) . . ? F3 C29 C28 106.0(9) . . ? F3 C29 C30 108.6(10) . . ? F4 C29 F3 108.7(8) . . ? F4 C29 C28 107.7(9) . . ? F4 C29 C30 108.1(9) . . ? C30 C29 C28 117.4(9) . . ? F5 C30 C29 109.7(10) . . ? F5 C30 C31 107.0(10) . . ? F6 C30 F5 104.9(8) . . ? F6 C30 C29 108.1(10) . . ? F6 C30 C31 107.9(9) . . ? C29 C30 C31 118.5(9) . . ? F7 C31 F8 104.6(8) . . ? F7 C31 C30 107.0(9) . . ? F7 C31 C32 109.7(11) . . ? F8 C31 C30 107.4(9) . . ? F8 C31 C32 111.1(10) . . ? C32 C31 C30 116.3(11) . . ? C35 C34 C39 115.4(7) . . ? C35 C34 B1 123.9(6) . . ? C39 C34 B1 120.6(7) . . ? C34 C35 H35 118.3 . . ? C34 C35 C36 123.4(7) . . ? C36 C35 H35 118.3 . . ? C35 C36 C40 117.4(7) . . ? C37 C36 C35 121.8(7) . . ? C37 C36 C40 120.6(7) . . ? C36 C37 H37 121.3 . . ? C36 C37 C38 117.3(8) . . ? C38 C37 H37 121.3 . . ? C37 C38 C41 123.0(14) . . ? C37 C38 C41A 118.3(11) . . ? C39 C38 C37 122.5(7) . . ? C39 C38 C41 112.2(15) . . ? C39 C38 C41A 119.1(10) . . ? C34 C39 H39 120.3 . . ? C38 C39 C34 119.4(7) . . ? C38 C39 H39 120.3 . . ? F14 C40 C36 112.9(7) . . ? F15 C40 F14 105.4(8) . . ? F15 C40 F16 103.8(7) . . ? F15 C40 C36 115.9(8) . . ? F16 C40 F14 105.1(8) . . ? F16 C40 C36 112.7(8) . . ? C43 C42 B1 120.2(7) . . ? C47 C42 C43 116.4(8) . . ? C47 C42 B1 123.2(7) . . ? C42 C43 H43 118.4 . . ? C42 C43 C44 123.2(8) . . ? C44 C43 H43 118.4 . . ? C43 C44 C48 119.5(8) . . ? C45 C44 C43 119.4(8) . . ? C45 C44 C48 121.1(8) . . ? C44 C45 H45 121.0 . . ? C44 C45 C46 118.1(8) . . ? C46 C45 H45 121.0 . . ? C45 C46 C49 117.5(10) . . ? C47 C46 C45 121.4(9) . . ? C47 C46 C49 121.1(10) . . ? C42 C47 C46 121.3(8) . . ? C42 C47 H47 119.3 . . ? C46 C47 H47 119.3 . . ? F20 C48 C44 112.4(9) . . ? F21 C48 F20 106.2(8) . . ? F21 C48 F40 106.4(9) . . ? F21 C48 C44 113.4(8) . . ? F40 C48 F20 106.2(8) . . ? F40 C48 C44 111.7(8) . . ? F23 C49 F24 105.1(11) . . ? F23 C49 F25 107.1(10) . . ? F23 C49 C46 116.8(10) . . ? F24 C49 C46 112.5(10) . . ? F25 C49 F24 101.9(11) . . ? F25 C49 C46 112.2(10) . . ? C51 C50 B1 120.6(7) . . ? C55 C50 C51 116.5(7) . . ? C55 C50 B1 122.5(7) . . ? C50 C51 H51 119.5 . . ? C52 C51 C50 121.0(7) . . ? C52 C51 H51 119.5 . . ? C51 C52 C56 119.1(7) . . ? C53 C52 C51 122.4(7) . . ? C53 C52 C56 118.3(7) . . ? C52 C53 H53 120.9 . . ? C52 C53 C54 118.2(7) . . ? C54 C53 H53 120.9 . . ? C53 C54 C55 121.4(7) . . ? C53 C54 C57 121.9(8) . . ? C55 C54 C57 116.6(9) . . ? C50 C55 H55 119.9 . . ? C54 C55 C50 120.2(8) . . ? C54 C55 H55 119.9 . . ? F26 C56 F27 106.9(7) . . ? F26 C56 F28 108.2(7) . . ? F26 C56 C52 114.7(7) . . ? F27 C56 C52 109.2(7) . . ? F28 C56 F27 104.2(7) . . ? F28 C56 C52 113.1(6) . . ? F29 C57 C54 121.8(16) . . ? F29 C57 F30 117.0(15) . . ? F29 C57 F31 103.1(15) . . ? F30 C57 C54 108.5(10) . . ? F30 C57 F31 92.0(10) . . ? F31 C57 C54 109.8(9) . . ? F29A C57 C54 111.6(14) . . ? F29A C57 F30A 94.8(11) . . ? F30A C57 C54 108.1(10) . . ? F31A C57 C54 120.0(12) . . ? F31A C57 F29A 116.0(17) . . ? F31A C57 F30A 102.2(12) . . ? C59 C58 B1 123.2(7) . . ? C59 C58 C63 108.5(9) . . ? C59 C58 C63A 114.7(8) . . ? C63 C58 B1 118.9(9) . . ? C63A C58 B1 121.8(8) . . ? C58 C59 H59 118.8 . . ? C60 C59 C58 122.4(8) . . ? C60 C59 H59 118.8 . . ? C59 C60 C61 122.3(10) . . ? C59 C60 C64 113.8(9) . . ? C59 C60 C61A 121.9(9) . . ? C59 C60 C64A 119.4(9) . . ? C61 C60 C64 119.3(11) . . ? C61A C60 C64A 117.9(10) . . ? C34 B1 C42 114.2(6) . . ? C34 B1 C50 111.4(7) . . ? C34 B1 C58 103.6(7) . . ? C42 B1 C50 104.6(6) . . ? C58 B1 C42 112.4(7) . . ? C58 B1 C50 110.7(6) . . ? C31 C32 F9 109.2(12) . . ? F10 C32 C31 110.6(13) . . ? F10 C32 F9 117.5(12) . . ? F10 C32 C33 103.9(13) . . ? C33 C32 C31 112.6(11) . . ? C33 C32 F9 102.7(12) . . ? F11 C33 F12 101.0(17) . . ? F11 C33 F13 101.0(17) . . ? F11 C33 C32 119.7(15) . . ? F12 C33 F13 95.5(15) . . ? F12 C33 C32 116.6(16) . . ? F13 C33 C32 118.8(17) . . ? F17 C41 C38 112(2) . . ? F17 C41 F19 107(3) . . ? F18 C41 C38 117(3) . . ? F18 C41 F17 109(3) . . ? F18 C41 F19 103(2) . . ? F19 C41 C38 109(2) . . ? C60 C61 H61 124.0 . . ? C60 C61 C62 112.1(13) . . ? C62 C61 H61 124.0 . . ? C61 C62 C63 119.9(14) . . ? C61 C62 C65 119.8(13) . . ? C63 C62 C65 118.7(12) . . ? C58 C63 H63 118.1 . . ? C62 C63 C58 123.8(13) . . ? C62 C63 H63 118.1 . . ? F32 C64 C60 120.1(14) . . ? F32 C64 F33 107.7(18) . . ? F32 C64 F34 104.3(17) . . ? F33 C64 C60 108.4(15) . . ? F33 C64 F34 102.6(17) . . ? F34 C64 C60 112.3(13) . . ? F35 C65 F37 101.9(16) . . ? F35 C65 C62 111.2(13) . . ? F36 C65 F35 108.5(16) . . ? F36 C65 F37 111.9(15) . . ? F36 C65 C62 113.0(18) . . ? F37 C65 C62 109.9(15) . . ? F17A C41A C38 113.3(16) . . ? F17A C41A F19A 104(3) . . ? F18A C41A C38 112(3) . . ? F18A C41A F17A 108(2) . . ? F18A C41A F19A 106.4(18) . . ? F19A C41A C38 113.1(19) . . ? C60 C61A H61A 121.1 . . ? C62A C61A C60 117.8(12) . . ? C62A C61A H61A 121.1 . . ? C61A C62A C63A 120.6(12) . . ? C61A C62A C65A 122.3(12) . . ? C63A C62A C65A 117.1(11) . . ? C58 C63A H63A 119.4 . . ? C62A C63A C58 121.1(11) . . ? C62A C63A H63A 119.4 . . ? F32A C64A C60 112.9(14) . . ? F32A C64A F33A 105.7(15) . . ? F32A C64A F34A 108.9(16) . . ? F33A C64A C60 112.5(12) . . ? F33A C64A F34A 105.2(14) . . ? F34A C64A C60 111.1(12) . . ? F35A C65A F37A 108.8(19) . . ? F35A C65A C62A 111.4(12) . . ? F36A C65A F35A 105.7(15) . . ? F36A C65A F37A 108.5(15) . . ? F36A C65A C62A 111.6(16) . . ? F37A C65A C62A 110.7(17) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C2 2.065(9) . ? Fe1 C3 2.046(10) . ? Fe1 C4 2.020(10) . ? Fe1 C5 2.013(10) . ? Fe1 C6 2.039(9) . ? Fe1 C7 2.067(8) . ? Fe1 C8 2.048(7) . ? Fe1 C9 2.041(9) . ? Fe1 C10 2.022(9) . ? Fe1 C11 2.065(10) . ? Fe2 C12 2.043(8) . ? Fe2 C13 2.022(9) . ? Fe2 C14 2.071(9) . ? Fe2 C15 2.023(10) . ? Fe2 C16 2.041(8) . ? Fe2 C17 2.071(9) . ? Fe2 C18 2.066(8) . ? Fe2 C19 2.046(8) . ? Fe2 C20 2.083(9) . ? Fe2 C21 2.024(9) . ? F1 C28 1.344(12) . ? F2 C28 1.365(11) . ? F3 C29 1.351(11) . ? F4 C29 1.340(11) . ? F5 C30 1.380(12) . ? F6 C30 1.373(12) . ? F7 C31 1.350(11) . ? F8 C31 1.377(11) . ? F14 C40 1.366(10) . ? F15 C40 1.334(11) . ? F16 C40 1.338(10) . ? F20 C48 1.341(10) . ? F21 C48 1.300(11) . ? F23 C49 1.296(13) . ? F24 C49 1.349(15) . ? F25 C49 1.329(14) . ? F26 C56 1.283(9) . ? F27 C56 1.365(9) . ? F28 C56 1.336(10) . ? F40 C48 1.334(11) . ? C1 C2 1.436(11) . ? C1 C12 1.398(12) . ? C1 C22 1.488(11) . ? C2 C3 1.481(14) . ? C2 C6 1.433(14) . ? C3 H3 0.9500 . ? C3 C4 1.404(17) . ? C4 H4 0.9500 . ? C4 C5 1.377(19) . ? C5 H5 0.9500 . ? C5 C6 1.341(15) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C7 C8 1.424(12) . ? C7 C11 1.428(13) . ? C8 H8 0.9500 . ? C8 C9 1.435(13) . ? C9 H9 0.9500 . ? C9 C10 1.406(14) . ? C10 H10 0.9500 . ? C10 C11 1.465(14) . ? C11 H11 0.9500 . ? C12 C13 1.504(12) . ? C12 C16 1.447(12) . ? C13 H13 0.9500 . ? C13 C14 1.429(13) . ? C14 H14 0.9500 . ? C14 C15 1.423(15) . ? C15 H15 0.9500 . ? C15 C16 1.409(14) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C17 C18 1.414(13) . ? C17 C21 1.408(15) . ? C18 H18 0.9500 . ? C18 C19 1.436(14) . ? C19 H19 0.9500 . ? C19 C20 1.392(14) . ? C20 H20 0.9500 . ? C20 C21 1.465(14) . ? C21 H21 0.9500 . ? C22 C23 1.370(11) . ? C22 C27 1.393(11) . ? C23 H23 0.9500 . ? C23 C24 1.411(12) . ? C24 H24 0.9500 . ? C24 C25 1.391(13) . ? C25 C26 1.376(13) . ? C25 C28 1.529(13) . ? C26 H26 0.9500 . ? C26 C27 1.397(12) . ? C27 H27 0.9500 . ? C28 C29 1.558(16) . ? C29 C30 1.466(16) . ? C30 C31 1.563(17) . ? C31 C32 1.451(18) . ? C34 C35 1.378(10) . ? C34 C39 1.474(10) . ? C34 B1 1.590(13) . ? C35 H35 0.9500 . ? C35 C36 1.389(11) . ? C36 C37 1.363(10) . ? C36 C40 1.471(11) . ? C37 H37 0.9500 . ? C37 C38 1.414(11) . ? C38 C39 1.380(12) . ? C38 C41 1.523(18) . ? C38 C41A 1.523(18) . ? C39 H39 0.9500 . ? C42 C43 1.384(10) . ? C42 C47 1.383(11) . ? C42 B1 1.659(12) . ? C43 H43 0.9500 . ? C43 C44 1.404(10) . ? C44 C45 1.375(13) . ? C44 C48 1.484(12) . ? C45 H45 0.9500 . ? C45 C46 1.397(13) . ? C46 C47 1.392(12) . ? C46 C49 1.492(14) . ? C47 H47 0.9500 . ? C50 C51 1.418(10) . ? C50 C55 1.409(11) . ? C50 B1 1.662(11) . ? C51 H51 0.9500 . ? C51 C52 1.370(10) . ? C52 C53 1.369(11) . ? C52 C56 1.513(11) . ? C53 H53 0.9500 . ? C53 C54 1.374(12) . ? C54 C55 1.408(11) . ? C54 C57 1.498(13) . ? C55 H55 0.9500 . ? C57 F29 1.252(16) . ? C57 F30 1.450(16) . ? C57 F31 1.452(15) . ? C57 F29A 1.336(16) . ? C57 F30A 1.434(16) . ? C57 F31A 1.284(16) . ? C58 C59 1.422(11) . ? C58 B1 1.604(11) . ? C58 C63 1.449(15) . ? C58 C63A 1.458(14) . ? C59 H59 0.9500 . ? C59 C60 1.356(11) . ? C60 C61 1.394(17) . ? C60 C64 1.530(15) . ? C60 C61A 1.409(15) . ? C60 C64A 1.537(15) . ? F9 C32 1.519(18) . ? F10 C32 1.329(15) . ? F11 C33 1.290(12) . ? F12 C33 1.290(12) . ? F13 C33 1.290(12) . ? F17 C41 1.32(2) . ? F18 C41 1.31(4) . ? F19 C41 1.38(3) . ? F32 C64 1.262(18) . ? F33 C64 1.346(19) . ? F34 C64 1.384(15) . ? F35 C65 1.364(17) . ? F36 C65 1.34(2) . ? F37 C65 1.38(2) . ? C32 C33 1.44(2) . ? C61 H61 0.9500 . ? C61 C62 1.407(18) . ? C62 C63 1.410(17) . ? C62 C65 1.477(19) . ? C63 H63 0.9500 . ? F17A C41A 1.32(2) . ? F18A C41A 1.30(4) . ? F19A C41A 1.38(3) . ? F32A C64A 1.262(18) . ? F33A C64A 1.365(18) . ? F34A C64A 1.384(15) . ? F35A C65A 1.354(15) . ? F36A C65A 1.35(2) . ? F37A C65A 1.38(3) . ? C61A H61A 0.9500 . ? C61A C62A 1.404(16) . ? C62A C63A 1.412(15) . ? C62A C65A 1.475(18) . ? C63A H63A 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe1 C2 C3 C4 60.5(6) . . . . ? Fe1 C2 C6 C5 -59.7(8) . . . . ? Fe1 C3 C4 C5 58.9(9) . . . . ? Fe1 C4 C5 C6 60.5(9) . . . . ? Fe1 C5 C6 C2 60.3(7) . . . . ? Fe1 C7 C8 C9 -59.1(6) . . . . ? Fe1 C7 C11 C10 57.2(6) . . . . ? Fe1 C8 C9 C10 -58.2(6) . . . . ? Fe1 C9 C10 C11 -61.1(6) . . . . ? Fe1 C10 C11 C7 -58.7(6) . . . . ? Fe2 C12 C13 C14 -61.1(6) . . . . ? Fe2 C12 C16 C15 58.7(6) . . . . ? Fe2 C13 C14 C15 -56.8(6) . . . . ? Fe2 C14 C15 C16 -59.0(7) . . . . ? Fe2 C15 C16 C12 -58.9(6) . . . . ? Fe2 C17 C18 C19 58.9(6) . . . . ? Fe2 C17 C21 C20 -62.0(6) . . . . ? Fe2 C18 C19 C20 61.1(6) . . . . ? Fe2 C19 C20 C21 56.9(6) . . . . ? Fe2 C20 C21 C17 62.3(6) . . . . ? F1 C28 C29 F3 -56.8(9) . . . . ? F1 C28 C29 F4 59.4(9) . . . . ? F1 C28 C29 C30 -178.3(8) . . . . ? F2 C28 C29 F3 57.5(10) . . . . ? F2 C28 C29 F4 173.7(8) . . . . ? F2 C28 C29 C30 -64.0(11) . . . . ? F3 C29 C30 F5 -77.9(11) . . . . ? F3 C29 C30 F6 168.3(8) . . . . ? F3 C29 C30 C31 45.3(12) . . . . ? F4 C29 C30 F5 164.3(8) . . . . ? F4 C29 C30 F6 50.5(12) . . . . ? F4 C29 C30 C31 -72.5(12) . . . . ? F5 C30 C31 F7 55.4(11) . . . . ? F5 C30 C31 F8 167.3(8) . . . . ? F5 C30 C31 C32 -67.6(13) . . . . ? F6 C30 C31 F7 167.7(8) . . . . ? F6 C30 C31 F8 -80.4(10) . . . . ? F6 C30 C31 C32 44.7(13) . . . . ? F7 C31 C32 F9 -62.7(14) . . . . ? F7 C31 C32 F10 166.5(11) . . . . ? F7 C31 C32 C33 50.7(15) . . . . ? F8 C31 C32 F9 -177.9(10) . . . . ? F8 C31 C32 F10 51.3(16) . . . . ? F8 C31 C32 C33 -64.5(15) . . . . ? C1 C2 C3 Fe1 104.8(8) . . . . ? C1 C2 C3 C4 165.2(9) . . . . ? C1 C2 C6 Fe1 -105.6(8) . . . . ? C1 C2 C6 C5 -165.4(9) . . . . ? C1 C12 C13 Fe2 -107.5(8) . . . . ? C1 C12 C13 C14 -168.6(8) . . . . ? C1 C12 C16 Fe2 107.2(9) . . . . ? C1 C12 C16 C15 166.0(8) . . . . ? C1 C22 C23 C24 177.9(8) . . . . ? C1 C22 C27 C26 -178.4(8) . . . . ? C2 C1 C12 Fe2 103.1(8) . . . . ? C2 C1 C12 C13 -177.9(7) . . . . ? C2 C1 C12 C16 19.4(13) . . . . ? C2 C1 C22 C23 122.2(9) . . . . ? C2 C1 C22 C27 -57.6(11) . . . . ? C2 C3 C4 Fe1 -61.0(6) . . . . ? C2 C3 C4 C5 -2.1(12) . . . . ? C3 C2 C6 Fe1 57.8(6) . . . . ? C3 C2 C6 C5 -2.0(11) . . . . ? C3 C4 C5 Fe1 -59.5(8) . . . . ? C3 C4 C5 C6 0.9(15) . . . . ? C4 C5 C6 Fe1 -59.6(9) . . . . ? C4 C5 C6 C2 0.7(14) . . . . ? C6 C2 C3 Fe1 -58.0(6) . . . . ? C6 C2 C3 C4 2.4(10) . . . . ? C7 C8 C9 Fe1 59.9(6) . . . . ? C7 C8 C9 C10 1.6(10) . . . . ? C8 C7 C11 Fe1 -58.5(6) . . . . ? C8 C7 C11 C10 -1.3(10) . . . . ? C8 C9 C10 Fe1 58.7(6) . . . . ? C8 C9 C10 C11 -2.4(10) . . . . ? C9 C10 C11 Fe1 61.0(7) . . . . ? C9 C10 C11 C7 2.3(10) . . . . ? C11 C7 C8 Fe1 58.9(6) . . . . ? C11 C7 C8 C9 -0.2(9) . . . . ? C12 C1 C2 Fe1 98.0(9) . . . . ? C12 C1 C2 C3 17.8(13) . . . . ? C12 C1 C2 C6 177.8(8) . . . . ? C12 C1 C22 C23 -60.9(11) . . . . ? C12 C1 C22 C27 119.3(9) . . . . ? C12 C13 C14 Fe2 59.6(5) . . . . ? C12 C13 C14 C15 2.8(9) . . . . ? C13 C12 C16 Fe2 -57.7(5) . . . . ? C13 C12 C16 C15 1.1(9) . . . . ? C13 C14 C15 Fe2 56.7(6) . . . . ? C13 C14 C15 C16 -2.2(10) . . . . ? C14 C15 C16 Fe2 59.6(7) . . . . ? C14 C15 C16 C12 0.7(10) . . . . ? C16 C12 C13 Fe2 58.7(5) . . . . ? C16 C12 C13 C14 -2.4(9) . . . . ? C17 C18 C19 Fe2 -59.8(6) . . . . ? C17 C18 C19 C20 1.3(10) . . . . ? C18 C17 C21 Fe2 58.6(6) . . . . ? C18 C17 C21 C20 -3.5(10) . . . . ? C18 C19 C20 Fe2 -60.2(6) . . . . ? C18 C19 C20 C21 -3.3(10) . . . . ? C19 C20 C21 Fe2 -58.1(6) . . . . ? C19 C20 C21 C17 4.2(10) . . . . ? C21 C17 C18 Fe2 -57.5(6) . . . . ? C21 C17 C18 C19 1.4(10) . . . . ? C22 C1 C2 Fe1 -85.3(8) . . . . ? C22 C1 C2 C3 -165.5(8) . . . . ? C22 C1 C2 C6 -5.5(12) . . . . ? C22 C1 C12 Fe2 -73.5(8) . . . . ? C22 C1 C12 C13 5.4(11) . . . . ? C22 C1 C12 C16 -157.3(8) . . . . ? C22 C23 C24 C25 2.8(15) . . . . ? C23 C22 C27 C26 1.8(14) . . . . ? C23 C24 C25 C26 -2.7(16) . . . . ? C23 C24 C25 C28 -179.6(9) . . . . ? C24 C25 C26 C27 2.2(16) . . . . ? C24 C25 C28 F1 -40.7(13) . . . . ? C24 C25 C28 F2 -157.1(9) . . . . ? C24 C25 C28 C29 78.2(13) . . . . ? C25 C26 C27 C22 -1.8(15) . . . . ? C25 C28 C29 F3 -177.9(8) . . . . ? C25 C28 C29 F4 -61.7(12) . . . . ? C25 C28 C29 C30 60.6(13) . . . . ? C26 C25 C28 F1 142.4(10) . . . . ? C26 C25 C28 F2 26.0(14) . . . . ? C26 C25 C28 C29 -98.7(12) . . . . ? C27 C22 C23 C24 -2.3(14) . . . . ? C28 C25 C26 C27 179.0(9) . . . . ? C28 C29 C30 F5 42.2(13) . . . . ? C28 C29 C30 F6 -71.6(11) . . . . ? C28 C29 C30 C31 165.4(8) . . . . ? C29 C30 C31 F7 -69.2(12) . . . . ? C29 C30 C31 F8 42.7(12) . . . . ? C29 C30 C31 C32 167.9(11) . . . . ? C30 C31 C32 F9 58.9(14) . . . . ? C30 C31 C32 F10 -71.9(16) . . . . ? C30 C31 C32 C33 172.3(11) . . . . ? C31 C32 C33 F11 52(2) . . . . ? C31 C32 C33 F12 -69.7(17) . . . . ? C31 C32 C33 F13 176.9(13) . . . . ? C34 C35 C36 C37 3.3(12) . . . . ? C34 C35 C36 C40 178.8(7) . . . . ? C35 C34 C39 C38 0.8(11) . . . . ? C35 C34 B1 C42 155.4(7) . . . . ? C35 C34 B1 C50 37.2(9) . . . . ? C35 C34 B1 C58 -81.9(8) . . . . ? C35 C36 C37 C38 -0.1(12) . . . . ? C35 C36 C40 F14 178.5(7) . . . . ? C35 C36 C40 F15 -59.8(10) . . . . ? C35 C36 C40 F16 59.6(10) . . . . ? C36 C37 C38 C39 -2.5(13) . . . . ? C36 C37 C38 C41 -164(2) . . . . ? C36 C37 C38 C41A 173(2) . . . . ? C37 C36 C40 F14 -5.9(12) . . . . ? C37 C36 C40 F15 115.8(9) . . . . ? C37 C36 C40 F16 -124.8(8) . . . . ? C37 C38 C39 C34 2.2(13) . . . . ? C37 C38 C41 F17 -127(3) . . . . ? C37 C38 C41 F18 107(3) . . . . ? C37 C38 C41 F19 -8(4) . . . . ? C37 C38 C41A F17A -146(2) . . . . ? C37 C38 C41A F18A 92(3) . . . . ? C37 C38 C41A F19A -28(3) . . . . ? C39 C34 C35 C36 -3.4(10) . . . . ? C39 C34 B1 C42 -28.1(9) . . . . ? C39 C34 B1 C50 -146.4(6) . . . . ? C39 C34 B1 C58 94.5(8) . . . . ? C39 C38 C41 F17 70(4) . . . . ? C39 C38 C41 F18 -56(3) . . . . ? C39 C38 C41 F19 -172(2) . . . . ? C39 C38 C41A F17A 30(4) . . . . ? C39 C38 C41A F18A -92(2) . . . . ? C39 C38 C41A F19A 148(2) . . . . ? C40 C36 C37 C38 -175.6(8) . . . . ? C42 C43 C44 C45 -1.7(11) . . . . ? C42 C43 C44 C48 178.0(7) . . . . ? C43 C42 C47 C46 1.3(11) . . . . ? C43 C42 B1 C34 -40.5(9) . . . . ? C43 C42 B1 C50 81.6(8) . . . . ? C43 C42 B1 C58 -158.2(7) . . . . ? C43 C44 C45 C46 4.0(12) . . . . ? C43 C44 C48 F20 169.2(8) . . . . ? C43 C44 C48 F21 48.7(11) . . . . ? C43 C44 C48 F40 -71.5(11) . . . . ? C44 C45 C46 C47 -3.8(13) . . . . ? C44 C45 C46 C49 178.1(9) . . . . ? C45 C44 C48 F20 -11.1(12) . . . . ? C45 C44 C48 F21 -131.6(9) . . . . ? C45 C44 C48 F40 108.2(9) . . . . ? C45 C46 C47 C42 1.1(13) . . . . ? C45 C46 C49 F23 32.0(16) . . . . ? C45 C46 C49 F24 153.7(10) . . . . ? C45 C46 C49 F25 -92.1(13) . . . . ? C47 C42 C43 C44 -1.0(11) . . . . ? C47 C42 B1 C34 144.6(7) . . . . ? C47 C42 B1 C50 -93.3(8) . . . . ? C47 C42 B1 C58 26.9(10) . . . . ? C47 C46 C49 F23 -146.1(11) . . . . ? C47 C46 C49 F24 -24.3(15) . . . . ? C47 C46 C49 F25 89.8(14) . . . . ? C48 C44 C45 C46 -175.7(8) . . . . ? C49 C46 C47 C42 179.1(9) . . . . ? C50 C51 C52 C53 0.7(12) . . . . ? C50 C51 C52 C56 176.9(7) . . . . ? C51 C50 C55 C54 -5.6(11) . . . . ? C51 C50 B1 C34 36.4(9) . . . . ? C51 C50 B1 C42 -87.5(8) . . . . ? C51 C50 B1 C58 151.2(7) . . . . ? C51 C52 C53 C54 -1.3(12) . . . . ? C51 C52 C56 F26 -170.7(8) . . . . ? C51 C52 C56 F27 69.5(10) . . . . ? C51 C52 C56 F28 -46.0(10) . . . . ? C52 C53 C54 C55 -1.7(13) . . . . ? C52 C53 C54 C57 176.7(9) . . . . ? C53 C52 C56 F26 5.7(12) . . . . ? C53 C52 C56 F27 -114.1(8) . . . . ? C53 C52 C56 F28 130.4(8) . . . . ? C53 C54 C55 C50 5.3(13) . . . . ? C53 C54 C57 F29 -100.9(19) . . . . ? C53 C54 C57 F30 39.5(14) . . . . ? C53 C54 C57 F31 138.7(10) . . . . ? C53 C54 C57 F29A -128.3(13) . . . . ? C53 C54 C57 F30A -25.4(14) . . . . ? C53 C54 C57 F31A 91.1(18) . . . . ? C55 C50 C51 C52 2.8(11) . . . . ? C55 C50 B1 C34 -151.5(7) . . . . ? C55 C50 B1 C42 84.6(8) . . . . ? C55 C50 B1 C58 -36.7(11) . . . . ? C55 C54 C57 F29 77.6(19) . . . . ? C55 C54 C57 F30 -142.0(10) . . . . ? C55 C54 C57 F31 -42.8(13) . . . . ? C55 C54 C57 F29A 50.2(15) . . . . ? C55 C54 C57 F30A 153.1(10) . . . . ? C55 C54 C57 F31A -90.4(17) . . . . ? C56 C52 C53 C54 -177.5(8) . . . . ? C57 C54 C55 C50 -173.2(9) . . . . ? C58 C59 C60 C61 35(2) . . . . ? C58 C59 C60 C64 -169.4(12) . . . . ? C58 C59 C60 C61A -15.0(18) . . . . ? C58 C59 C60 C64A 175.9(12) . . . . ? C59 C58 B1 C34 88.6(9) . . . . ? C59 C58 B1 C42 -147.5(8) . . . . ? C59 C58 B1 C50 -31.0(12) . . . . ? C59 C58 C63 C62 21(2) . . . . ? C59 C58 C63A C62A -6.4(19) . . . . ? C59 C60 C61 C62 -30(3) . . . . ? C59 C60 C64 F32 39(2) . . . . ? C59 C60 C64 F33 -84.8(19) . . . . ? C59 C60 C64 F34 162.6(16) . . . . ? C59 C60 C61A C62A 9(2) . . . . ? C59 C60 C64A F32A 91.3(17) . . . . ? C59 C60 C64A F33A -28(2) . . . . ? C59 C60 C64A F34A -145.9(14) . . . . ? C60 C61 C62 C63 23(3) . . . . ? C60 C61 C62 C65 -172(2) . . . . ? C60 C61A C62A C63A -2(3) . . . . ? C60 C61A C62A C65A 175.4(18) . . . . ? B1 C34 C35 C36 173.2(7) . . . . ? B1 C34 C39 C38 -175.9(7) . . . . ? B1 C42 C43 C44 -176.3(7) . . . . ? B1 C42 C47 C46 176.4(7) . . . . ? B1 C50 C51 C52 175.4(7) . . . . ? B1 C50 C55 C54 -178.1(8) . . . . ? B1 C58 C59 C60 -172.6(9) . . . . ? B1 C58 C63 C62 168.2(17) . . . . ? B1 C58 C63A C62A 179.3(13) . . . . ? F9 C32 C33 F11 169.8(14) . . . . ? F9 C32 C33 F12 47.7(15) . . . . ? F9 C32 C33 F13 -65.8(16) . . . . ? F10 C32 C33 F11 -67.2(17) . . . . ? F10 C32 C33 F12 170.6(13) . . . . ? F10 C32 C33 F13 57.2(18) . . . . ? C41 C38 C39 C34 165.7(18) . . . . ? C61 C60 C64 F32 -164(2) . . . . ? C61 C60 C64 F33 72(2) . . . . ? C61 C60 C64 F34 -41(3) . . . . ? C61 C62 C63 C58 -21(3) . . . . ? C61 C62 C65 F35 -8(3) . . . . ? C61 C62 C65 F36 114(2) . . . . ? C61 C62 C65 F37 -120(2) . . . . ? C63 C58 C59 C60 -26.7(16) . . . . ? C63 C58 B1 C34 -54.0(13) . . . . ? C63 C58 B1 C42 69.8(14) . . . . ? C63 C58 B1 C50 -173.6(12) . . . . ? C63 C62 C65 F35 157(2) . . . . ? C63 C62 C65 F36 -81(3) . . . . ? C63 C62 C65 F37 45(3) . . . . ? C64 C60 C61 C62 175.4(17) . . . . ? C65 C62 C63 C58 173.3(19) . . . . ? C41A C38 C39 C34 -174(2) . . . . ? C61A C60 C64A F32A -78.2(19) . . . . ? C61A C60 C64A F33A 162.2(16) . . . . ? C61A C60 C64A F34A 45(2) . . . . ? C61A C62A C63A C58 1(3) . . . . ? C61A C62A C65A F35A 24(3) . . . . ? C61A C62A C65A F36A 142.3(17) . . . . ? C61A C62A C65A F37A -97(2) . . . . ? C63A C58 C59 C60 13.3(15) . . . . ? C63A C58 B1 C34 -97.6(11) . . . . ? C63A C58 B1 C42 26.2(13) . . . . ? C63A C58 B1 C50 142.8(10) . . . . ? C63A C62A C65A F35A -158.2(17) . . . . ? C63A C62A C65A F36A -40(2) . . . . ? C63A C62A C65A F37A 81(2) . . . . ? C64A C60 C61A C62A 178.0(15) . . . . ? C65A C62A C63A C58 -176.2(16) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.308 0.149 0.774 176.7 59.1 '1.5 CH2Cl2' 2 0.692 0.851 0.226 176.7 59.3 '1.5 CH2Cl2'