# Supplementary Information (SI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2024 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_complex_1 _database_code_depnum_ccdc_archive 'CCDC 2254712' loop_ _audit_author_name _audit_author_address 'Guang Wu' ;UCSB United States of America ; _audit_update_record ; 2023-04-07 deposited with the CCDC. 2024-09-05 downloaded from the CCDC. ; _audit_creation_method SHELXL-2017/1 _shelx_SHELXL_version_number 2017/1 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H76 Fe Li2 N4 O2' _chemical_formula_weight 858.89 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.334(5) _cell_length_b 13.388(4) _cell_length_c 23.028(9) _cell_angle_alpha 90 _cell_angle_beta 112.142(3) _cell_angle_gamma 90 _cell_volume 5521(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8616 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 22.52 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.033 _exptl_crystal_F_000 1856 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _exptl_absorpt_coefficient_mu 0.310 _shelx_estimated_absorpt_T_min 0.913 _shelx_estimated_absorpt_T_max 0.913 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4990 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details sadabs _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEXII' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 39849 _diffrn_reflns_av_unetI/netI 0.0927 _diffrn_reflns_av_R_equivalents 0.1178 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.137 _diffrn_reflns_theta_max 24.713 _diffrn_reflns_theta_full 24.713 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 9402 _reflns_number_gt 5459 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+7.6576P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)' _refine_ls_extinction_coef 0.0066(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 9402 _refine_ls_number_parameters 549 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1319 _refine_ls_R_factor_gt 0.0776 _refine_ls_wR_factor_ref 0.2339 _refine_ls_wR_factor_gt 0.1998 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.028 _refine_ls_shift/su_mean 0.000 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 Li1 Li 0.3610(4) 0.6307(6) 0.5871(4) 0.0462(19) Uani 1 1 d . . . . . O2 O 0.09545(19) 1.0007(2) 0.36892(14) 0.0507(9) Uani 1 1 d . . . . . Fe1 Fe 0.25767(3) 0.76844(5) 0.51314(3) 0.0361(2) Uani 1 1 d . . . . . N3 N 0.1681(2) 0.7552(3) 0.43027(16) 0.0383(9) Uani 1 1 d . . . . . O1 O 0.43227(17) 0.5315(2) 0.63873(14) 0.0495(9) Uani 1 1 d . . . . . N2 N 0.3647(2) 0.7320(3) 0.52251(17) 0.0409(9) Uani 1 1 d . . . . . N4 N 0.2378(2) 0.9168(3) 0.52054(16) 0.0392(9) Uani 1 1 d . . . . . C17 C 0.4971(2) 0.7230(4) 0.5397(2) 0.0426(11) Uani 1 1 d . . . . . C39 C 0.2170(3) 1.0945(3) 0.5330(2) 0.0398(11) Uani 1 1 d . . . . . C28 C 0.0510(3) 0.7221(3) 0.3421(2) 0.0398(11) Uani 1 1 d . . . . . C12 C 0.4166(3) 0.7567(3) 0.5024(2) 0.0414(11) Uani 1 1 d . . . . . N1 N 0.2573(2) 0.6686(3) 0.58058(16) 0.0399(9) Uani 1 1 d . . . . . C40 C 0.2369(3) 1.1529(4) 0.4910(2) 0.0568(14) Uani 1 1 d . . . . . H40 H 0.276048 1.132618 0.479699 0.068 Uiso 1 1 calc R U . . . C29 C 0.0418(3) 0.7704(4) 0.2858(2) 0.0595(14) Uani 1 1 d . . . . . H29 H 0.082981 0.780288 0.274866 0.071 Uiso 1 1 calc R U . . . C19 C 0.6268(3) 0.7605(5) 0.6087(3) 0.0669(16) Uani 1 1 d . . . . . H19 H 0.663656 0.807269 0.628819 0.080 Uiso 1 1 calc R U . . . C42 C 0.1392(4) 1.2734(4) 0.4819(3) 0.0733(18) Uani 1 1 d . . . . . H42 H 0.113359 1.331603 0.464713 0.088 Uiso 1 1 calc R U . . . C24 C 0.1547(3) 0.5819(3) 0.3802(2) 0.0459(12) Uani 1 1 d . . . . . C44 C 0.1579(3) 1.1283(4) 0.5497(2) 0.0576(14) Uani 1 1 d . . . . . H44 H 0.144228 1.091887 0.578041 0.069 Uiso 1 1 calc R U . . . C15 C 0.3338(3) 0.7806(4) 0.3874(2) 0.0620(15) Uani 1 1 d . . . . . H15A H 0.320959 0.824402 0.351832 0.093 Uiso 1 1 calc R U . . . H15B H 0.292095 0.774940 0.400176 0.093 Uiso 1 1 calc R U . . . H15C H 0.346108 0.715839 0.376165 0.093 Uiso 1 1 calc R U . . . C34 C 0.2562(3) 0.9934(3) 0.5575(2) 0.0419(11) Uani 1 1 d . . . . . C23 C 0.1298(2) 0.6903(3) 0.38899(19) 0.0374(10) Uani 1 1 d . . . . . C27 C 0.2284(3) 0.5525(4) 0.4343(2) 0.0542(14) Uani 1 1 d . . . . . H27A H 0.221637 0.556659 0.473513 0.081 Uiso 1 1 calc R U . . . H27B H 0.267411 0.597353 0.435011 0.081 Uiso 1 1 calc R U . . . H27C H 0.241662 0.485460 0.428095 0.081 Uiso 1 1 calc R U . . . C3 C 0.1143(4) 0.7635(6) 0.5635(4) 0.1067(13) Uani 1 1 d . . . . . H3A H 0.067235 0.785565 0.563896 0.160 Uiso 1 1 calc R U . . . H3B H 0.108590 0.746939 0.521341 0.160 Uiso 1 1 calc R U . . . H3C H 0.150508 0.815953 0.578899 0.160 Uiso 1 1 calc R U . . . C6 C 0.2505(3) 0.5429(4) 0.6542(2) 0.0433(12) Uani 1 1 d . . . . . C14 C 0.3864(3) 0.9326(4) 0.4566(3) 0.0604(14) Uani 1 1 d . . . . . H14A H 0.374201 0.972307 0.419349 0.091 Uiso 1 1 calc R U . . . H14B H 0.429916 0.959729 0.488978 0.091 Uiso 1 1 calc R U . . . H14C H 0.345271 0.933340 0.470320 0.091 Uiso 1 1 calc R U . . . C18 C 0.5547(3) 0.7928(4) 0.5707(2) 0.0554(14) Uani 1 1 d . . . . . H18 H 0.544470 0.860860 0.565854 0.066 Uiso 1 1 calc R U . . . C13 C 0.4023(3) 0.8239(4) 0.4425(2) 0.0477(12) Uani 1 1 d . . . . . C1 C 0.2183(3) 0.6327(3) 0.6103(2) 0.0407(11) Uani 1 1 d . . . . . C35 C 0.3180(3) 0.9961(4) 0.6258(2) 0.0483(12) Uani 1 1 d . . . . . C33 C -0.0125(3) 0.7068(4) 0.3566(2) 0.0591(14) Uani 1 1 d . . . . . H33 H -0.007895 0.673528 0.393318 0.071 Uiso 1 1 calc R U . . . C43 C 0.1191(3) 1.2178(4) 0.5234(3) 0.0678(16) Uani 1 1 d . . . . . H43 H 0.079797 1.239046 0.534374 0.081 Uiso 1 1 calc R U . . . C47 C 0.4901(3) 0.5636(4) 0.6975(2) 0.0605(15) Uani 1 1 d . . . . . H47A H 0.539059 0.547916 0.697463 0.073 Uiso 1 1 calc R U . . . H47B H 0.484327 0.529141 0.732466 0.073 Uiso 1 1 calc R U . . . C2 C 0.1405(4) 0.6718(6) 0.6051(4) 0.1067(13) Uani 1 1 d . . . . . C41 C 0.1981(4) 1.2420(4) 0.4658(3) 0.0719(17) Uani 1 1 d . . . . . H41 H 0.212134 1.279977 0.438221 0.086 Uiso 1 1 calc R U . . . C25 C 0.0928(3) 0.5050(4) 0.3779(3) 0.0670(16) Uani 1 1 d . . . . . H25A H 0.082256 0.510990 0.415250 0.101 Uiso 1 1 calc R U . . . H25B H 0.109988 0.438525 0.375092 0.101 Uiso 1 1 calc R U . . . H25C H 0.048317 0.518229 0.341898 0.101 Uiso 1 1 calc R U . . . C22 C 0.5159(3) 0.6200(4) 0.5484(2) 0.0484(12) Uani 1 1 d . . . . . H22 H 0.479293 0.572484 0.529058 0.058 Uiso 1 1 calc R U . . . C45 C 0.3755(3) 0.3991(4) 0.5648(3) 0.0650(15) Uani 1 1 d . . . . . H45A H 0.327689 0.412934 0.566757 0.097 Uiso 1 1 calc R U . . . H45B H 0.378645 0.329367 0.556354 0.097 Uiso 1 1 calc R U . . . H45C H 0.381385 0.438070 0.532006 0.097 Uiso 1 1 calc R U . . . C31 C -0.0908(4) 0.7901(5) 0.2608(3) 0.079(2) Uani 1 1 d . . . . . H31 H -0.137209 0.813484 0.234195 0.095 Uiso 1 1 calc R U . . . C32 C -0.0832(3) 0.7412(5) 0.3161(3) 0.0734(18) Uani 1 1 d . . . . . H32 H -0.124798 0.731086 0.326444 0.088 Uiso 1 1 calc R U . . . C7 C 0.2327(3) 0.4436(4) 0.6320(3) 0.0592(14) Uani 1 1 d . . . . . H7 H 0.197289 0.433209 0.591881 0.071 Uiso 1 1 calc R U . . . C46 C 0.4373(3) 0.4259(4) 0.6276(3) 0.0623(15) Uani 1 1 d . . . . . H46A H 0.431393 0.387424 0.661099 0.075 Uiso 1 1 calc R U . . . H46B H 0.485779 0.410606 0.626380 0.075 Uiso 1 1 calc R U . . . C26 C 0.1667(3) 0.5758(4) 0.3168(2) 0.0682(17) Uani 1 1 d . . . . . H26A H 0.180529 0.508903 0.310692 0.102 Uiso 1 1 calc R U . . . H26B H 0.205763 0.621019 0.317986 0.102 Uiso 1 1 calc R U . . . H26C H 0.121306 0.593732 0.282950 0.102 Uiso 1 1 calc R U . . . C11 C 0.3036(3) 0.5565(4) 0.7155(2) 0.0607(15) Uani 1 1 d . . . . . H11 H 0.316144 0.620608 0.731588 0.073 Uiso 1 1 calc R U . . . C16 C 0.4703(3) 0.8238(5) 0.4206(3) 0.0670(16) Uani 1 1 d . . . . . H16A H 0.482871 0.756194 0.414742 0.100 Uiso 1 1 calc R U . . . H16B H 0.512419 0.855410 0.452004 0.100 Uiso 1 1 calc R U . . . H16C H 0.456952 0.859655 0.381842 0.100 Uiso 1 1 calc R U . . . C21 C 0.5881(3) 0.5883(4) 0.5855(2) 0.0572(14) Uani 1 1 d . . . . . H21 H 0.599162 0.520403 0.589501 0.069 Uiso 1 1 calc R U . . . C10 C 0.3381(4) 0.4719(6) 0.7531(3) 0.080(2) Uani 1 1 d . . . . . H10 H 0.373324 0.481078 0.793454 0.096 Uiso 1 1 calc R U . . . C20 C 0.6436(3) 0.6577(5) 0.6165(3) 0.0654(16) Uani 1 1 d . . . . . H20 H 0.691176 0.636342 0.641937 0.078 Uiso 1 1 calc R U . . . C36 C 0.2844(4) 1.0254(6) 0.6746(3) 0.100(2) Uani 1 1 d . . . . . H36A H 0.245979 0.978658 0.672822 0.150 Uiso 1 1 calc R U . . . H36B H 0.263380 1.091265 0.665475 0.150 Uiso 1 1 calc R U . . . H36C H 0.322863 1.024572 0.715782 0.150 Uiso 1 1 calc R U . . . C51 C 0.1146(4) 1.0428(6) 0.3198(3) 0.095(2) Uani 1 1 d . . . . . H51A H 0.116050 1.114987 0.323499 0.114 Uiso 1 1 calc R U . . . H51B H 0.076329 1.025576 0.279572 0.114 Uiso 1 1 calc R U . . . C8 C 0.2669(4) 0.3609(5) 0.6686(4) 0.0774(19) Uani 1 1 d . . . . . H8 H 0.254959 0.296608 0.652660 0.093 Uiso 1 1 calc R U . . . C50 C 0.0242(3) 1.0378(5) 0.3676(3) 0.0798(19) Uani 1 1 d . . . . . H50A H -0.014772 1.023782 0.327186 0.096 Uiso 1 1 calc R U . . . H50B H 0.026790 1.109583 0.373962 0.096 Uiso 1 1 calc R U . . . C52 C 0.1871(4) 1.0069(6) 0.3218(4) 0.098(2) Uani 1 1 d . . . . . H52A H 0.225640 1.028432 0.360089 0.147 Uiso 1 1 calc R U . . . H52B H 0.196450 1.033432 0.286736 0.147 Uiso 1 1 calc R U . . . H52C H 0.186551 0.935240 0.319883 0.147 Uiso 1 1 calc R U . . . C38 C 0.3581(4) 0.8973(5) 0.6429(3) 0.111(3) Uani 1 1 d . . . . . H38A H 0.323167 0.845935 0.642226 0.167 Uiso 1 1 calc R U . . . H38B H 0.396345 0.901572 0.684084 0.167 Uiso 1 1 calc R U . . . H38C H 0.380399 0.881414 0.613133 0.167 Uiso 1 1 calc R U . . . C37 C 0.3748(4) 1.0793(6) 0.6272(3) 0.109(3) Uani 1 1 d . . . . . H37A H 0.414347 1.080992 0.667819 0.163 Uiso 1 1 calc R U . . . H37B H 0.349829 1.142794 0.618663 0.163 Uiso 1 1 calc R U . . . H37C H 0.395177 1.065563 0.595937 0.163 Uiso 1 1 calc R U . . . C30 C -0.0286(4) 0.8039(5) 0.2457(3) 0.0798(19) Uani 1 1 d . . . . . H30 H -0.033684 0.835769 0.208418 0.096 Uiso 1 1 calc R U . . . C5 C 0.1444(4) 0.7060(6) 0.6710(4) 0.1067(13) Uani 1 1 d . . . . . H5A H 0.100882 0.744615 0.666510 0.160 Uiso 1 1 calc R U . . . H5B H 0.188303 0.746001 0.690710 0.160 Uiso 1 1 calc R U . . . H5C H 0.146582 0.648373 0.696482 0.160 Uiso 1 1 calc R U . . . C49 C 0.0063(4) 0.9869(5) 0.4192(3) 0.091(2) Uani 1 1 d . . . . . H49A H 0.000200 0.916539 0.410984 0.137 Uiso 1 1 calc R U . . . H49B H -0.039022 1.014190 0.420503 0.137 Uiso 1 1 calc R U . . . H49C H 0.046454 0.997933 0.458807 0.137 Uiso 1 1 calc R U . . . C48 C 0.4825(3) 0.6768(4) 0.7040(3) 0.0728(17) Uani 1 1 d . . . . . H48A H 0.489599 0.710353 0.669846 0.109 Uiso 1 1 calc R U . . . H48B H 0.519501 0.699101 0.742955 0.109 Uiso 1 1 calc R U . . . H48C H 0.433615 0.691690 0.703329 0.109 Uiso 1 1 calc R U . . . C9 C 0.3193(4) 0.3755(6) 0.7294(4) 0.089(2) Uani 1 1 d . . . . . H9 H 0.341589 0.320649 0.754203 0.107 Uiso 1 1 calc R U . . . C4 C 0.0806(4) 0.5889(6) 0.5772(4) 0.1067(13) Uani 1 1 d . . . . . H4A H 0.092611 0.532209 0.604741 0.160 Uiso 1 1 calc R U . . . H4B H 0.079860 0.569093 0.536859 0.160 Uiso 1 1 calc R U . . . H4C H 0.032401 0.614208 0.572678 0.160 Uiso 1 1 calc R U . . . Li2 Li 0.1538(4) 0.9036(6) 0.4347(3) 0.0451(19) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Li1 0.045(5) 0.044(5) 0.050(5) 0.004(4) 0.019(4) 0.000(4) O2 0.062(2) 0.046(2) 0.0462(19) 0.0105(15) 0.0218(17) 0.0105(17) Fe1 0.0372(4) 0.0316(4) 0.0361(4) 0.0019(3) 0.0098(3) 0.0027(3) N3 0.044(2) 0.032(2) 0.039(2) -0.0004(16) 0.0162(18) -0.0016(17) O1 0.048(2) 0.053(2) 0.0414(18) 0.0050(15) 0.0086(15) 0.0101(16) N2 0.049(2) 0.032(2) 0.042(2) -0.0010(17) 0.0169(19) -0.0050(18) N4 0.042(2) 0.034(2) 0.038(2) -0.0011(17) 0.0114(17) -0.0058(17) C17 0.037(3) 0.047(3) 0.049(3) -0.004(2) 0.022(2) -0.001(2) C39 0.044(3) 0.033(3) 0.037(2) -0.004(2) 0.009(2) -0.001(2) C28 0.043(3) 0.033(3) 0.038(2) -0.001(2) 0.008(2) 0.000(2) C12 0.047(3) 0.033(3) 0.045(3) -0.005(2) 0.018(2) -0.003(2) N1 0.039(2) 0.042(2) 0.039(2) -0.0085(17) 0.0144(18) -0.0032(18) C40 0.064(4) 0.045(3) 0.065(3) 0.006(3) 0.029(3) 0.003(3) C29 0.065(4) 0.058(3) 0.049(3) 0.015(3) 0.013(3) -0.001(3) C19 0.046(3) 0.089(5) 0.068(4) -0.017(3) 0.024(3) -0.012(3) C42 0.093(5) 0.047(3) 0.066(4) 0.005(3) 0.015(4) 0.021(3) C24 0.047(3) 0.037(3) 0.044(3) -0.005(2) 0.006(2) 0.003(2) C44 0.063(4) 0.057(3) 0.056(3) 0.003(3) 0.026(3) 0.010(3) C15 0.067(4) 0.072(4) 0.049(3) 0.010(3) 0.023(3) -0.004(3) C34 0.041(3) 0.041(3) 0.042(3) -0.002(2) 0.014(2) -0.001(2) C23 0.042(3) 0.036(3) 0.032(2) 0.0008(19) 0.011(2) -0.003(2) C27 0.059(3) 0.035(3) 0.057(3) -0.008(2) 0.008(3) 0.007(2) C3 0.084(3) 0.121(3) 0.133(3) 0.037(3) 0.060(3) 0.042(2) C6 0.051(3) 0.047(3) 0.042(3) 0.010(2) 0.029(2) 0.004(2) C14 0.067(4) 0.048(3) 0.072(4) 0.010(3) 0.032(3) 0.001(3) C18 0.046(3) 0.057(4) 0.063(3) -0.009(3) 0.022(3) -0.007(3) C13 0.053(3) 0.046(3) 0.050(3) 0.005(2) 0.025(2) 0.000(2) C1 0.043(3) 0.040(3) 0.039(2) -0.004(2) 0.017(2) 0.002(2) C35 0.054(3) 0.041(3) 0.038(3) -0.005(2) 0.004(2) 0.001(2) C33 0.053(3) 0.072(4) 0.051(3) 0.000(3) 0.018(3) 0.007(3) C43 0.069(4) 0.062(4) 0.070(4) -0.003(3) 0.024(3) 0.026(3) C47 0.059(3) 0.068(4) 0.041(3) 0.009(3) 0.003(3) 0.011(3) C2 0.084(3) 0.121(3) 0.133(3) 0.037(3) 0.060(3) 0.042(2) C41 0.095(5) 0.044(4) 0.075(4) 0.018(3) 0.031(4) 0.008(3) C25 0.064(4) 0.040(3) 0.079(4) -0.004(3) 0.006(3) -0.010(3) C22 0.044(3) 0.052(3) 0.050(3) -0.006(2) 0.018(2) 0.003(2) C45 0.062(4) 0.066(4) 0.071(4) -0.007(3) 0.029(3) -0.003(3) C31 0.063(4) 0.061(4) 0.076(4) -0.003(3) -0.016(3) 0.016(3) C32 0.046(3) 0.080(5) 0.088(5) -0.014(4) 0.018(3) 0.006(3) C7 0.065(4) 0.046(3) 0.071(4) 0.006(3) 0.031(3) 0.000(3) C46 0.056(3) 0.051(4) 0.074(4) 0.007(3) 0.018(3) 0.011(3) C26 0.086(4) 0.063(4) 0.048(3) -0.014(3) 0.017(3) 0.016(3) C11 0.070(4) 0.072(4) 0.045(3) 0.008(3) 0.027(3) 0.014(3) C16 0.065(4) 0.076(4) 0.073(4) 0.013(3) 0.041(3) -0.002(3) C21 0.054(3) 0.060(4) 0.060(3) 0.002(3) 0.024(3) 0.015(3) C10 0.081(5) 0.110(6) 0.053(4) 0.022(4) 0.029(3) 0.030(4) C20 0.040(3) 0.096(5) 0.059(3) -0.003(3) 0.018(3) 0.010(3) C36 0.111(6) 0.125(6) 0.048(4) -0.001(4) 0.013(4) 0.027(5) C51 0.120(6) 0.095(5) 0.089(5) 0.040(4) 0.062(5) 0.019(5) C8 0.089(5) 0.049(4) 0.115(6) 0.020(4) 0.063(5) 0.013(3) C50 0.068(4) 0.069(4) 0.088(5) 0.005(3) 0.013(4) 0.029(3) C52 0.098(6) 0.100(6) 0.120(6) 0.000(5) 0.069(5) -0.007(5) C38 0.123(6) 0.081(5) 0.068(4) -0.020(4) -0.036(4) 0.038(4) C37 0.089(5) 0.107(6) 0.084(5) 0.009(4) -0.020(4) -0.045(4) C30 0.083(5) 0.072(4) 0.059(4) 0.024(3) -0.003(3) 0.003(4) C5 0.084(3) 0.121(3) 0.133(3) 0.037(3) 0.060(3) 0.042(2) C49 0.087(5) 0.085(5) 0.117(6) -0.017(4) 0.056(5) -0.010(4) C48 0.082(4) 0.071(4) 0.051(3) 0.001(3) 0.008(3) 0.000(3) C9 0.105(6) 0.085(5) 0.108(6) 0.055(5) 0.074(5) 0.047(4) C4 0.084(3) 0.121(3) 0.133(3) 0.037(3) 0.060(3) 0.042(2) Li2 0.045(5) 0.038(4) 0.044(4) -0.003(3) 0.008(4) 0.001(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Li1 O1 1.960(8) . ? Li1 N2 2.033(8) . ? Li1 N1 2.018(9) . ? Li1 Fe1 2.780(8) . ? O2 C51 1.432(7) . ? O2 C50 1.454(7) . ? O2 Li2 1.992(8) . ? Fe1 N1 2.051(4) . ? Fe1 N3 2.045(4) . ? Fe1 N4 2.043(4) . ? Fe1 N2 2.056(4) . ? Fe1 Li2 2.800(8) . ? N3 C23 1.294(5) . ? N3 Li2 2.015(8) . ? O1 C46 1.446(6) . ? O1 C47 1.458(6) . ? N2 C12 1.296(6) . ? N4 C34 1.294(5) . ? N4 Li2 2.039(8) . ? C17 C22 1.422(7) . ? C17 C18 1.423(7) . ? C17 C12 1.535(6) . ? C39 C44 1.410(7) . ? C39 C40 1.405(7) . ? C39 C34 1.549(6) . ? C28 C33 1.402(7) . ? C28 C29 1.400(7) . ? C28 C23 1.559(6) . ? C12 C13 1.583(6) . ? N1 C1 1.288(6) . ? C40 C41 1.412(7) . ? C29 C30 1.400(7) . ? C19 C20 1.411(8) . ? C19 C18 1.406(7) . ? C42 C41 1.390(9) . ? C42 C43 1.377(8) . ? C24 C27 1.548(6) . ? C24 C26 1.563(7) . ? C24 C25 1.564(7) . ? C24 C23 1.566(6) . ? C44 C43 1.422(7) . ? C15 C13 1.560(7) . ? C34 C35 1.578(6) . ? C3 C2 1.523(10) . ? C6 C7 1.419(7) . ? C6 C11 1.411(7) . ? C6 C1 1.542(6) . ? C14 C13 1.548(7) . ? C13 C16 1.574(7) . ? C1 C2 1.554(8) . ? C35 C38 1.509(7) . ? C35 C36 1.545(8) . ? C35 C37 1.557(8) . ? C33 C32 1.410(7) . ? C47 C48 1.536(8) . ? C2 C4 1.557(11) . ? C2 C5 1.561(11) . ? C22 C21 1.400(7) . ? C45 C46 1.531(7) . ? C31 C32 1.391(9) . ? C31 C30 1.384(9) . ? C7 C8 1.398(8) . ? C11 C10 1.429(8) . ? C21 C20 1.395(8) . ? C10 C9 1.395(10) . ? C51 C52 1.465(9) . ? C8 C9 1.398(10) . ? C50 C49 1.519(9) . ? 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 O1 Li1 N2 133.3(4) . . ? O1 Li1 N1 131.8(4) . . ? N2 Li1 N1 94.9(4) . . ? O1 Li1 Fe1 178.8(4) . . ? N2 Li1 Fe1 47.5(2) . . ? N1 Li1 Fe1 47.4(2) . . ? C51 O2 C50 112.0(4) . . ? C51 O2 Li2 128.1(4) . . ? C50 O2 Li2 120.0(4) . . ? N1 Fe1 N3 114.00(14) . . ? N1 Fe1 N4 121.09(14) . . ? N3 Fe1 N4 92.45(14) . . ? N1 Fe1 N2 93.21(14) . . ? N3 Fe1 N2 122.81(15) . . ? N4 Fe1 N2 115.83(15) . . ? N1 Fe1 Li1 46.41(19) . . ? N3 Fe1 Li1 132.41(19) . . ? N4 Fe1 Li1 135.10(19) . . ? N2 Fe1 Li1 46.82(19) . . ? N1 Fe1 Li2 134.7(2) . . ? N3 Fe1 Li2 45.96(18) . . ? N4 Fe1 Li2 46.64(18) . . ? N2 Fe1 Li2 132.0(2) . . ? Li1 Fe1 Li2 177.9(2) . . ? C23 N3 Li2 130.4(4) . . ? C23 N3 Fe1 142.4(3) . . ? Li2 N3 Fe1 87.2(2) . . ? C46 O1 C47 111.9(4) . . ? C46 O1 Li1 129.3(4) . . ? C47 O1 Li1 118.7(4) . . ? C12 N2 Li1 132.6(4) . . ? C12 N2 Fe1 141.7(3) . . ? Li1 N2 Fe1 85.7(3) . . ? C34 N4 Li2 128.8(4) . . ? C34 N4 Fe1 144.3(3) . . ? Li2 N4 Fe1 86.6(3) . . ? C22 C17 C18 117.2(4) . . ? C22 C17 C12 121.0(4) . . ? C18 C17 C12 121.7(4) . . ? C44 C39 C40 117.9(4) . . ? C44 C39 C34 121.1(4) . . ? C40 C39 C34 120.9(4) . . ? C33 C28 C29 118.1(4) . . ? C33 C28 C23 120.7(4) . . ? C29 C28 C23 121.1(4) . . ? N2 C12 C17 119.0(4) . . ? N2 C12 C13 123.6(4) . . ? C17 C12 C13 117.4(4) . . ? C1 N1 Li1 129.2(4) . . ? C1 N1 Fe1 144.6(3) . . ? Li1 N1 Fe1 86.2(3) . . ? C41 C40 C39 120.9(5) . . ? C28 C29 C30 120.7(6) . . ? C20 C19 C18 120.4(5) . . ? C41 C42 C43 119.8(5) . . ? C27 C24 C26 108.9(4) . . ? C27 C24 C25 108.7(4) . . ? C26 C24 C25 108.4(4) . . ? C27 C24 C23 111.4(4) . . ? C26 C24 C23 109.3(4) . . ? C25 C24 C23 110.2(4) . . ? C39 C44 C43 120.5(5) . . ? N4 C34 C39 118.6(4) . . ? N4 C34 C35 126.2(4) . . ? C39 C34 C35 115.2(4) . . ? N3 C23 C28 117.6(4) . . ? N3 C23 C24 126.8(4) . . ? C28 C23 C24 115.6(4) . . ? C7 C6 C11 117.8(5) . . ? C7 C6 C1 120.8(4) . . ? C11 C6 C1 121.1(4) . . ? C19 C18 C17 121.0(5) . . ? C15 C13 C14 110.2(4) . . ? C15 C13 C16 107.2(4) . . ? C14 C13 C16 108.9(4) . . ? C15 C13 C12 108.3(4) . . ? C14 C13 C12 109.5(4) . . ? C16 C13 C12 112.7(4) . . ? N1 C1 C6 117.8(4) . . ? N1 C1 C2 125.2(5) . . ? C6 C1 C2 117.0(5) . . ? C38 C35 C36 110.5(5) . . ? C38 C35 C37 109.4(6) . . ? C36 C35 C37 106.8(5) . . ? C38 C35 C34 111.2(4) . . ? C36 C35 C34 111.3(4) . . ? C37 C35 C34 107.4(4) . . ? C28 C33 C32 120.9(5) . . ? C42 C43 C44 120.5(6) . . ? O1 C47 C48 108.3(4) . . ? C3 C2 C4 107.2(7) . . ? C3 C2 C5 105.0(7) . . ? C4 C2 C5 111.5(6) . . ? C3 C2 C1 113.8(6) . . ? C4 C2 C1 109.9(6) . . ? C5 C2 C1 109.4(6) . . ? C42 C41 C40 120.4(6) . . ? C21 C22 C17 121.5(5) . . ? C32 C31 C30 119.5(5) . . ? C31 C32 C33 120.0(6) . . ? C6 C7 C8 122.0(6) . . ? O1 C46 C45 108.4(4) . . ? C10 C11 C6 120.1(6) . . ? C22 C21 C20 120.5(5) . . ? C9 C10 C11 120.2(6) . . ? C19 C20 C21 119.3(5) . . ? O2 C51 C52 112.0(5) . . ? C9 C8 C7 119.5(6) . . ? O2 C50 C49 108.9(5) . . ? C31 C30 C29 120.8(6) . . ? C10 C9 C8 120.3(6) . . ? O2 Li2 N3 130.9(4) . . ? O2 Li2 N4 134.2(4) . . ? N3 Li2 N4 93.4(3) . . ? O2 Li2 Fe1 167.3(4) . . ? N3 Li2 Fe1 46.84(19) . . ? N4 Li2 Fe1 46.74(18) . . ? _refine_diff_density_max 1.193 _refine_diff_density_min -1.166 _refine_diff_density_rms 0.073 _shelx_res_file ; TITL test in P2(1)/c test.res created by SHELXL-2017/1 at 13:04:53 on 09-Mar-2023 CELL 0.71073 19.3338 13.3883 23.0278 90.000 112.142 90.000 ZERR 4.00 0.0054 0.0037 0.0086 0.000 0.003 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N O Li Fe UNIT 208 304 16 8 8 4 L.S. 12 SHEL 100 0.85 ACTA BOND FMAP 2 PLAN 1 SIZE 0.30 0.30 0.30 EADP C4 C5 C3 C2 TEMP 0.000 WGHT 0.106200 7.657600 EXTI 0.006608 FVAR 0.17857 MOLE 1 LI1 5 0.361037 0.630718 0.587088 11.00000 0.04545 0.04430 = 0.04998 0.00359 0.01919 -0.00046 O2 4 0.095450 1.000716 0.368916 11.00000 0.06169 0.04555 = 0.04617 0.01045 0.02178 0.01049 FE1 6 0.257671 0.768438 0.513143 11.00000 0.03720 0.03163 = 0.03608 0.00194 0.00982 0.00268 N3 3 0.168094 0.755152 0.430267 11.00000 0.04403 0.03204 = 0.03919 -0.00037 0.01615 -0.00163 O1 4 0.432275 0.531462 0.638735 11.00000 0.04753 0.05256 = 0.04139 0.00501 0.00864 0.01013 N2 3 0.364664 0.731962 0.522505 11.00000 0.04866 0.03239 = 0.04162 -0.00097 0.01688 -0.00501 N4 3 0.237794 0.916829 0.520544 11.00000 0.04212 0.03437 = 0.03797 -0.00111 0.01144 -0.00581 C17 1 0.497101 0.723046 0.539666 11.00000 0.03743 0.04692 = 0.04872 -0.00424 0.02214 -0.00136 C39 1 0.217013 1.094508 0.533032 11.00000 0.04430 0.03303 = 0.03695 -0.00432 0.00943 -0.00063 C28 1 0.050978 0.722082 0.342139 11.00000 0.04262 0.03300 = 0.03791 -0.00115 0.00847 -0.00030 C12 1 0.416553 0.756725 0.502440 11.00000 0.04728 0.03280 = 0.04487 -0.00472 0.01813 -0.00281 N1 3 0.257340 0.668583 0.580583 11.00000 0.03919 0.04152 = 0.03864 -0.00846 0.01435 -0.00324 C40 1 0.236864 1.152913 0.491032 11.00000 0.06381 0.04519 = 0.06544 0.00616 0.02884 0.00349 AFIX 43 H40 2 0.276048 1.132618 0.479699 11.00000 -1.20000 AFIX 0 C29 1 0.041824 0.770364 0.285786 11.00000 0.06454 0.05830 = 0.04851 0.01514 0.01316 -0.00070 AFIX 43 H29 2 0.082981 0.780288 0.274866 11.00000 -1.20000 AFIX 0 C19 1 0.626805 0.760538 0.608698 11.00000 0.04588 0.08913 = 0.06803 -0.01745 0.02415 -0.01188 AFIX 43 H19 2 0.663656 0.807269 0.628819 11.00000 -1.20000 AFIX 0 C42 1 0.139157 1.273352 0.481908 11.00000 0.09347 0.04654 = 0.06639 0.00491 0.01462 0.02085 AFIX 43 H42 2 0.113359 1.331603 0.464713 11.00000 -1.20000 AFIX 0 C24 1 0.154719 0.581858 0.380185 11.00000 0.04718 0.03744 = 0.04373 -0.00539 0.00638 0.00259 C44 1 0.157910 1.128350 0.549683 11.00000 0.06258 0.05706 = 0.05644 0.00327 0.02623 0.00967 AFIX 43 H44 2 0.144228 1.091887 0.578041 11.00000 -1.20000 AFIX 0 C15 1 0.333776 0.780610 0.387358 11.00000 0.06683 0.07184 = 0.04853 0.00988 0.02307 -0.00419 AFIX 137 H15A 2 0.320959 0.824402 0.351832 11.00000 -1.50000 H15B 2 0.292095 0.774940 0.400176 11.00000 -1.50000 H15C 2 0.346108 0.715839 0.376165 11.00000 -1.50000 AFIX 0 C34 1 0.256169 0.993443 0.557468 11.00000 0.04127 0.04097 = 0.04191 -0.00177 0.01380 -0.00076 C23 1 0.129846 0.690259 0.388994 11.00000 0.04150 0.03569 = 0.03233 0.00082 0.01093 -0.00282 C27 1 0.228353 0.552548 0.434347 11.00000 0.05921 0.03478 = 0.05650 -0.00753 0.00813 0.00733 AFIX 137 H27A 2 0.221637 0.556659 0.473513 11.00000 -1.50000 H27B 2 0.267411 0.597353 0.435011 11.00000 -1.50000 H27C 2 0.241662 0.485460 0.428095 11.00000 -1.50000 AFIX 0 C3 1 0.114289 0.763535 0.563458 11.00000 0.08351 0.12083 = 0.13276 0.03671 0.06009 0.04247 AFIX 137 H3A 2 0.067235 0.785565 0.563896 11.00000 -1.50000 H3B 2 0.108590 0.746939 0.521341 11.00000 -1.50000 H3C 2 0.150508 0.815953 0.578899 11.00000 -1.50000 AFIX 0 C6 1 0.250491 0.542887 0.654157 11.00000 0.05134 0.04701 = 0.04195 0.01005 0.02939 0.00439 C14 1 0.386417 0.932645 0.456621 11.00000 0.06726 0.04782 = 0.07162 0.01026 0.03232 0.00128 AFIX 137 H14A 2 0.374201 0.972307 0.419349 11.00000 -1.50000 H14B 2 0.429916 0.959729 0.488978 11.00000 -1.50000 H14C 2 0.345271 0.933340 0.470320 11.00000 -1.50000 AFIX 0 C18 1 0.554691 0.792814 0.570735 11.00000 0.04650 0.05698 = 0.06344 -0.00857 0.02157 -0.00735 AFIX 43 H18 2 0.544470 0.860860 0.565854 11.00000 -1.20000 AFIX 0 C13 1 0.402314 0.823927 0.442461 11.00000 0.05267 0.04581 = 0.04995 0.00544 0.02540 -0.00039 C1 1 0.218338 0.632716 0.610349 11.00000 0.04314 0.04033 = 0.03946 -0.00373 0.01652 0.00177 C35 1 0.317965 0.996072 0.625819 11.00000 0.05404 0.04051 = 0.03836 -0.00489 0.00369 0.00116 C33 1 -0.012493 0.706780 0.356586 11.00000 0.05312 0.07180 = 0.05122 0.00020 0.01823 0.00733 AFIX 43 H33 2 -0.007895 0.673528 0.393318 11.00000 -1.20000 AFIX 0 C43 1 0.119067 1.217843 0.523425 11.00000 0.06927 0.06185 = 0.06998 -0.00259 0.02358 0.02556 AFIX 43 H43 2 0.079797 1.239046 0.534374 11.00000 -1.20000 AFIX 0 C47 1 0.490088 0.563569 0.697497 11.00000 0.05888 0.06755 = 0.04126 0.00898 0.00320 0.01051 AFIX 23 H47A 2 0.539059 0.547916 0.697463 11.00000 -1.20000 H47B 2 0.484327 0.529141 0.732466 11.00000 -1.20000 AFIX 0 C2 1 0.140512 0.671781 0.605073 11.00000 0.08351 0.12083 = 0.13276 0.03671 0.06009 0.04247 C41 1 0.198113 1.242013 0.465800 11.00000 0.09530 0.04412 = 0.07535 0.01833 0.03107 0.00761 AFIX 43 H41 2 0.212134 1.279977 0.438221 11.00000 -1.20000 AFIX 0 C25 1 0.092848 0.504980 0.377884 11.00000 0.06355 0.03978 = 0.07945 -0.00371 0.00606 -0.01017 AFIX 137 H25A 2 0.082256 0.510990 0.415250 11.00000 -1.50000 H25B 2 0.109988 0.438525 0.375092 11.00000 -1.50000 H25C 2 0.048317 0.518229 0.341898 11.00000 -1.50000 AFIX 0 C22 1 0.515856 0.619962 0.548412 11.00000 0.04379 0.05154 = 0.05039 -0.00592 0.01843 0.00288 AFIX 43 H22 2 0.479293 0.572484 0.529058 11.00000 -1.20000 AFIX 0 C45 1 0.375491 0.399070 0.564823 11.00000 0.06155 0.06557 = 0.07115 -0.00712 0.02889 -0.00321 AFIX 137 H45A 2 0.327689 0.412934 0.566757 11.00000 -1.50000 H45B 2 0.378645 0.329367 0.556354 11.00000 -1.50000 H45C 2 0.381385 0.438070 0.532006 11.00000 -1.50000 AFIX 0 C31 1 -0.090759 0.790145 0.260811 11.00000 0.06310 0.06120 = 0.07591 -0.00321 -0.01603 0.01628 AFIX 43 H31 2 -0.137209 0.813484 0.234195 11.00000 -1.20000 AFIX 0 C32 1 -0.083217 0.741166 0.316129 11.00000 0.04580 0.08031 = 0.08769 -0.01381 0.01780 0.00582 AFIX 43 H32 2 -0.124798 0.731086 0.326444 11.00000 -1.20000 AFIX 0 C7 1 0.232740 0.443581 0.631989 11.00000 0.06534 0.04580 = 0.07109 0.00563 0.03101 0.00025 AFIX 43 H7 2 0.197289 0.433209 0.591881 11.00000 -1.20000 AFIX 0 C46 1 0.437302 0.425930 0.627585 11.00000 0.05596 0.05114 = 0.07424 0.00731 0.01832 0.01109 AFIX 23 H46A 2 0.431393 0.387424 0.661099 11.00000 -1.20000 H46B 2 0.485779 0.410606 0.626380 11.00000 -1.20000 AFIX 0 C26 1 0.166739 0.575793 0.316842 11.00000 0.08633 0.06314 = 0.04796 -0.01444 0.01727 0.01625 AFIX 137 H26A 2 0.180529 0.508903 0.310692 11.00000 -1.50000 H26B 2 0.205763 0.621019 0.317986 11.00000 -1.50000 H26C 2 0.121306 0.593732 0.282950 11.00000 -1.50000 AFIX 0 C11 1 0.303605 0.556477 0.715549 11.00000 0.07038 0.07186 = 0.04481 0.00818 0.02742 0.01433 AFIX 43 H11 2 0.316144 0.620608 0.731588 11.00000 -1.20000 AFIX 0 C16 1 0.470263 0.823782 0.420634 11.00000 0.06506 0.07624 = 0.07278 0.01284 0.04093 -0.00178 AFIX 137 H16A 2 0.482871 0.756194 0.414742 11.00000 -1.50000 H16B 2 0.512419 0.855410 0.452004 11.00000 -1.50000 H16C 2 0.456952 0.859655 0.381842 11.00000 -1.50000 AFIX 0 C21 1 0.588095 0.588265 0.585486 11.00000 0.05383 0.05999 = 0.06018 0.00189 0.02408 0.01500 AFIX 43 H21 2 0.599162 0.520403 0.589501 11.00000 -1.20000 AFIX 0 C10 1 0.338145 0.471860 0.753102 11.00000 0.08087 0.10952 = 0.05307 0.02165 0.02875 0.02970 AFIX 43 H10 2 0.373324 0.481078 0.793454 11.00000 -1.20000 AFIX 0 C20 1 0.643606 0.657666 0.616454 11.00000 0.04045 0.09563 = 0.05943 -0.00255 0.01819 0.00960 AFIX 43 H20 2 0.691176 0.636342 0.641937 11.00000 -1.20000 AFIX 0 C36 1 0.284365 1.025421 0.674592 11.00000 0.11110 0.12502 = 0.04833 -0.00139 0.01253 0.02692 AFIX 137 H36A 2 0.245979 0.978658 0.672822 11.00000 -1.50000 H36B 2 0.263380 1.091265 0.665475 11.00000 -1.50000 H36C 2 0.322863 1.024572 0.715782 11.00000 -1.50000 AFIX 0 C51 1 0.114607 1.042782 0.319760 11.00000 0.12030 0.09500 = 0.08876 0.03989 0.06237 0.01862 AFIX 23 H51A 2 0.116050 1.114987 0.323499 11.00000 -1.20000 H51B 2 0.076329 1.025576 0.279572 11.00000 -1.20000 AFIX 0 C8 1 0.266937 0.360874 0.668624 11.00000 0.08906 0.04947 = 0.11497 0.02044 0.06267 0.01342 AFIX 43 H8 2 0.254959 0.296608 0.652660 11.00000 -1.20000 AFIX 0 C50 1 0.024192 1.037842 0.367612 11.00000 0.06822 0.06934 = 0.08768 0.00477 0.01324 0.02875 AFIX 23 H50A 2 -0.014772 1.023782 0.327186 11.00000 -1.20000 H50B 2 0.026790 1.109583 0.373962 11.00000 -1.20000 AFIX 0 C52 1 0.187054 1.006878 0.321792 11.00000 0.09841 0.09991 = 0.12003 0.00045 0.06925 -0.00728 AFIX 137 H52A 2 0.225640 1.028432 0.360089 11.00000 -1.50000 H52B 2 0.196450 1.033432 0.286736 11.00000 -1.50000 H52C 2 0.186551 0.935240 0.319883 11.00000 -1.50000 AFIX 0 C38 1 0.358122 0.897260 0.642866 11.00000 0.12276 0.08085 = 0.06762 -0.02042 -0.03592 0.03850 AFIX 137 H38A 2 0.323167 0.845935 0.642226 11.00000 -1.50000 H38B 2 0.396345 0.901572 0.684084 11.00000 -1.50000 H38C 2 0.380399 0.881414 0.613133 11.00000 -1.50000 AFIX 0 C37 1 0.374775 1.079336 0.627191 11.00000 0.08878 0.10709 = 0.08405 0.00930 -0.02042 -0.04524 AFIX 137 H37A 2 0.414347 1.080992 0.667819 11.00000 -1.50000 H37B 2 0.349829 1.142794 0.618663 11.00000 -1.50000 H37C 2 0.395177 1.065563 0.595937 11.00000 -1.50000 AFIX 0 C30 1 -0.028612 0.803880 0.245684 11.00000 0.08308 0.07175 = 0.05887 0.02350 -0.00264 0.00263 AFIX 43 H30 2 -0.033684 0.835769 0.208418 11.00000 -1.20000 AFIX 0 C5 1 0.144449 0.705984 0.671042 11.00000 0.08351 0.12083 = 0.13276 0.03671 0.06009 0.04247 AFIX 137 H5A 2 0.100882 0.744615 0.666510 11.00000 -1.50000 H5B 2 0.188303 0.746001 0.690710 11.00000 -1.50000 H5C 2 0.146582 0.648373 0.696482 11.00000 -1.50000 AFIX 0 C49 1 0.006312 0.986946 0.419222 11.00000 0.08691 0.08525 = 0.11701 -0.01749 0.05600 -0.00985 AFIX 137 H49A 2 0.000200 0.916539 0.410984 11.00000 -1.50000 H49B 2 -0.039022 1.014190 0.420503 11.00000 -1.50000 H49C 2 0.046454 0.997933 0.458807 11.00000 -1.50000 AFIX 0 C48 1 0.482488 0.676790 0.704018 11.00000 0.08196 0.07057 = 0.05086 0.00066 0.00795 -0.00043 AFIX 137 H48A 2 0.489599 0.710353 0.669846 11.00000 -1.50000 H48B 2 0.519501 0.699101 0.742955 11.00000 -1.50000 H48C 2 0.433615 0.691690 0.703329 11.00000 -1.50000 AFIX 0 C9 1 0.319260 0.375464 0.729422 11.00000 0.10484 0.08518 = 0.10752 0.05511 0.07445 0.04688 AFIX 43 H9 2 0.341589 0.320649 0.754203 11.00000 -1.20000 AFIX 0 C4 1 0.080600 0.588871 0.577161 11.00000 0.08351 0.12083 = 0.13276 0.03671 0.06009 0.04247 AFIX 137 H4A 2 0.092611 0.532209 0.604741 11.00000 -1.50000 H4B 2 0.079860 0.569093 0.536859 11.00000 -1.50000 H4C 2 0.032401 0.614208 0.572678 11.00000 -1.50000 AFIX 0 LI2 5 0.153789 0.903648 0.434672 11.00000 0.04544 0.03821 = 0.04419 -0.00321 0.00832 0.00061 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM test in P2(1)/c REM R1 = 0.0776 for 5459 Fo > 4sig(Fo) and 0.1319 for all 9402 data REM 549 parameters refined using 0 restraints END WGHT 0.1323 1.6143 REM Highest difference peak 1.193, deepest hole -1.166, 1-sigma level 0.073 Q1 1 0.1161 0.6328 0.6602 11.00000 0.05 0.87 ; _shelx_res_checksum 19770 _shelx_hkl_file ; 0 0 1 -0.13 0.09 0 0 -1 0.03 0.09 0 0 -1 0.14 0.09 0 0 2 1181.19 4.63 0 0 -2 1078.40 4.35 0 0 -2 1427.28 4.55 0 0 3 -0.31 0.38 0 0 -3 -0.16 0.32 0 0 -3 2.16 0.49 0 0 4 306.38 3.48 0 0 -4 310.49 3.40 0 0 -4 346.98 3.33 0 0 5 -0.35 0.79 0 0 -5 0.34 0.65 0 0 -5 0.72 0.89 0 0 6 66.91 2.26 0 0 -6 69.12 2.16 0 0 -6 76.56 2.24 0 0 7 0.99 0.95 0 0 -7 0.57 0.79 0 0 -7 -0.44 0.93 0 0 8 178.42 3.90 0 0 -8 178.23 3.75 0 0 -8 189.85 3.63 0 0 9 0.06 1.00 0 0 -9 0.46 0.86 0 0 -9 0.67 1.05 0 0 10 1.72 1.28 0 0 -10 2.19 1.07 0 0 -10 2.69 1.36 0 0 11 -0.05 1.29 0 0 -11 -0.52 0.99 0 0 -11 2.25 1.37 0 0 12 5.00 1.69 0 0 -12 2.63 1.31 0 0 -12 5.58 1.65 0 0 13 -0.16 1.49 0 0 -13 0.83 1.20 0 0 -13 2.82 1.65 0 0 14 19.74 2.71 0 0 -14 14.19 2.29 0 0 -14 17.39 2.43 0 0 15 0.02 1.88 0 0 -15 0.49 1.50 0 0 -15 0.22 1.73 0 0 16 86.87 4.44 0 0 -16 88.13 4.21 0 0 -16 106.77 4.38 0 0 17 -0.09 2.02 0 0 -17 1.71 1.84 0 0 -17 2.21 2.13 0 0 18 -0.38 2.10 0 0 -18 1.41 1.95 0 0 -18 0.85 2.23 0 0 19 1.03 2.41 0 0 -19 -1.73 2.01 0 0 -19 -2.59 2.32 0 0 20 18.25 3.49 0 0 -20 15.42 3.13 0 0 -20 18.62 3.17 0 0 21 -0.82 2.47 0 0 -21 2.26 2.54 0 0 -21 -0.19 2.80 0 0 22 17.19 3.67 0 0 -22 4.31 2.69 0 0 23 0.04 3.08 0 0 -23 -0.82 2.70 0 0 24 1.12 3.45 0 0 -24 -0.73 3.03 0 0 25 -4.31 3.37 0 0 -25 -2.60 3.23 0 0 -26 -6.55 3.47 -1 0 -26 -0.70 3.71 -1 0 -25 0.52 3.29 1 0 25 0.90 3.44 -1 0 -24 10.71 3.82 -1 0 -23 -2.16 2.83 1 0 23 -5.30 3.07 -1 0 -22 11.08 3.35 1 0 22 16.29 3.91 -1 0 -21 3.79 2.51 -1 0 -21 1.11 2.89 1 0 21 -1.30 2.80 -1 0 -20 20.36 3.42 -1 0 -20 28.75 3.71 1 0 20 31.01 4.38 -1 0 -19 -0.63 2.11 -1 0 -19 -1.78 2.41 1 0 19 -0.03 2.24 -1 0 -18 5.62 2.19 -1 0 -18 1.65 2.51 1 0 18 7.07 2.64 -1 0 -17 0.04 1.78 -1 0 -17 -2.18 2.13 1 0 17 3.47 2.22 -1 0 -16 73.93 3.98 -1 0 -16 88.66 4.24 1 0 16 77.76 4.37 -1 0 -15 2.01 1.65 -1 0 -15 1.26 1.98 1 0 15 2.41 1.84 -1 0 -14 262.91 6.23 -1 0 -14 328.16 6.60 1 0 14 271.57 6.64 -1 0 -13 1.50 1.40 -1 0 -13 2.33 1.72 1 0 13 0.70 1.58 -1 0 -12 0.43 1.16 -1 0 -12 1.20 1.61 1 0 12 2.57 1.82 -1 0 -11 0.61 1.13 -1 0 -11 0.35 1.40 1 0 11 -0.43 1.23 -1 0 -10 184.81 4.40 -1 0 -10 225.36 4.72 1 0 10 196.77 4.74 -1 0 -9 0.83 0.95 -1 0 -9 0.19 1.18 1 0 9 0.06 1.04 -1 0 -8 222.41 4.24 -1 0 -8 245.16 4.42 1 0 8 224.71 4.49 -1 0 -7 1.33 0.81 -1 0 -7 2.11 1.06 1 0 7 0.95 0.99 -1 0 -6 29.95 1.63 -1 0 -6 32.70 1.92 1 0 6 31.05 1.86 -1 0 -5 1.06 0.70 -1 0 -5 4.06 1.05 1 0 5 -0.07 0.82 -1 0 -4 11.41 1.14 -1 0 -4 14.21 1.45 1 0 4 13.08 1.29 -1 0 -3 0.90 0.49 -1 0 -3 1.77 0.70 1 0 3 -0.48 0.52 -1 0 -2 834.61 4.21 -1 0 -2 913.76 4.70 -1 0 -1 -0.08 0.16 -1 0 -1 0.91 0.29 1 0 1 0.06 0.19 -1 0 0 0.14 0.15 1 0 0 -0.04 0.10 1 0 0 -0.08 0.08 1 0 -1 -0.09 0.11 1 0 -1 0.11 0.11 1 0 -2 0.12 0.21 1 0 -2 0.02 0.18 -1 0 3 -0.14 0.38 1 0 -3 0.40 0.36 1 0 -3 0.08 0.30 -1 0 4 87.40 1.95 1 0 -4 92.35 1.93 1 0 -4 78.58 1.76 1 0 -4 92.76 1.55 -1 0 5 -0.32 0.79 1 0 -5 0.70 0.64 1 0 -5 0.20 0.71 -1 0 6 327.75 4.32 1 0 -6 330.56 4.27 1 0 -6 350.44 3.66 -1 0 7 -0.89 0.80 1 0 -7 0.77 0.81 1 0 -7 0.98 0.84 -1 0 8 398.50 5.51 1 0 -8 406.82 5.47 1 0 -8 451.57 4.91 -1 0 9 -0.35 0.99 1 0 -9 -0.35 0.85 1 0 -9 1.03 1.00 -1 0 10 85.42 3.14 1 0 -10 89.92 3.11 1 0 -10 97.75 3.00 -1 0 11 -0.02 1.15 1 0 -11 -0.91 0.92 1 0 -11 0.32 1.11 -1 0 12 85.09 3.56 1 0 -12 86.06 3.39 1 0 -12 96.49 3.33 -1 0 13 -0.80 1.37 1 0 -13 0.51 1.14 1 0 -13 2.89 1.50 -1 0 14 112.55 4.43 1 0 -14 118.79 4.28 1 0 -14 119.21 3.96 -1 0 15 0.66 1.79 1 0 -15 0.10 1.51 1 0 -15 1.66 1.72 -1 0 16 86.10 4.30 1 0 -16 77.10 3.91 1 0 -16 107.94 4.28 -1 0 17 0.73 2.07 1 0 -17 1.11 1.75 1 0 -17 -1.44 1.92 -1 0 18 27.05 3.68 1 0 -18 25.27 2.94 1 0 -18 30.10 3.24 -1 0 19 0.88 2.37 1 0 -19 0.70 2.13 1 0 -19 -0.50 2.29 -1 0 20 1.44 2.36 1 0 -20 3.59 2.36 1 0 -20 2.41 2.40 -1 0 21 1.00 2.61 1 0 -21 2.89 2.53 -1 0 22 3.61 3.06 1 0 -22 5.58 2.78 -1 0 23 -2.57 2.74 1 0 -23 0.21 2.65 -1 0 24 4.89 3.52 1 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-4 -8 4.53 1.25 -4 -4 -8 6.40 2.03 4 4 8 8.09 1.88 -4 -4 -7 16.22 1.52 -4 -4 -7 28.07 2.70 4 4 7 26.65 2.31 -4 -4 -6 18.23 1.41 -4 -4 -6 30.02 2.63 4 4 6 31.39 2.30 -4 -4 -5 11.80 1.13 -4 -4 -5 18.82 2.25 4 4 5 20.51 1.95 -4 -4 -4 16.41 1.01 -4 -4 -4 30.14 2.42 4 4 4 31.82 2.10 -4 -4 -3 85.87 3.18 4 4 3 85.29 2.89 -4 -4 -2 54.94 2.65 4 4 2 60.61 2.41 -4 -4 -1 69.25 2.74 4 4 1 75.75 2.54 -4 -4 0 16.28 1.81 4 4 0 13.58 1.34 -4 -4 1 1.37 1.09 4 4 -1 0.70 0.70 -4 -4 2 5.14 1.34 4 4 -2 6.04 1.06 4 4 -2 5.60 0.62 -4 -4 3 10.18 1.42 4 4 -3 10.88 1.23 4 4 -3 7.93 0.87 -4 -4 4 106.08 2.84 4 4 -4 123.39 3.07 4 4 -4 89.28 2.07 -4 -4 5 26.91 1.87 4 4 -5 26.42 1.69 4 4 -5 24.83 1.44 4 4 -5 37.45 1.92 -4 -4 6 147.99 3.26 4 4 -6 158.89 3.66 4 4 -6 140.25 3.08 4 4 -6 177.30 3.50 4 4 -7 190.95 4.14 4 4 -7 157.05 3.45 4 4 -7 212.63 3.83 4 4 -8 15.55 1.69 4 4 -8 12.52 1.59 4 4 -8 13.51 1.68 4 4 -9 1.11 1.02 4 4 -9 0.34 0.94 4 4 -9 -0.93 0.97 4 4 -10 17.23 1.84 4 4 -10 15.82 1.92 4 4 -10 16.33 1.77 4 4 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0.86 5 4 -3 1.00 0.52 -5 -4 4 118.33 2.99 5 4 -4 137.46 3.42 5 4 -4 106.64 2.14 -5 -4 5 6.09 1.32 5 4 -5 6.38 1.30 5 4 -5 5.76 0.96 -5 -4 6 28.97 1.95 5 4 -6 29.45 1.91 5 4 -6 25.21 1.56 5 4 -6 33.21 1.96 -5 -4 7 21.42 1.89 5 4 -7 24.50 1.91 5 4 -7 22.89 1.69 5 4 -7 23.10 1.81 5 4 -8 0.43 0.97 5 4 -8 1.78 1.02 5 4 -8 1.90 1.00 5 4 -9 20.14 1.82 5 4 -9 15.31 1.71 5 4 -9 19.04 1.76 5 4 -10 0.95 1.09 5 4 -10 0.69 1.02 5 4 -10 1.80 1.08 5 4 -11 -0.33 1.07 5 4 -11 -0.44 1.06 5 4 -11 -0.29 1.11 5 4 -12 34.64 2.50 5 4 -12 36.46 2.60 5 4 -12 41.52 2.30 -5 -4 13 2.48 1.70 5 4 -13 0.51 1.35 5 4 -13 0.07 1.30 5 4 -13 0.44 1.26 -5 -4 14 74.75 3.83 5 4 -14 64.76 3.47 5 4 -14 69.80 3.54 5 4 -14 78.09 3.01 -5 -4 15 5.04 2.07 5 4 -15 5.11 1.94 5 4 -15 6.58 1.90 5 4 -15 5.74 1.70 -5 -4 16 4.42 2.12 5 4 -16 1.16 1.60 5 4 -16 -0.60 1.57 -5 -4 17 -0.61 1.99 5 4 -17 1.78 1.79 5 4 -17 -1.25 1.63 -5 -4 18 30.21 3.70 5 4 -18 25.42 3.05 -5 -4 19 47.87 3.85 5 4 -19 38.76 3.59 -5 -4 20 32.17 4.05 5 4 -20 25.65 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88.90 3.36 10 4 -12 137.34 4.85 10 4 -12 129.97 4.18 10 4 -13 4.24 1.83 10 4 -13 1.78 1.54 10 4 -14 50.90 3.46 10 4 -14 42.35 3.10 10 4 -15 10.08 2.35 10 4 -15 5.72 1.79 10 4 -16 9.44 2.33 10 4 -16 8.69 2.24 10 4 -17 3.39 1.94 10 4 -17 1.38 1.83 10 4 -18 17.58 3.09 10 4 -18 17.72 2.83 -10 -4 19 13.52 3.24 10 4 -19 8.44 2.75 10 4 -19 9.37 2.56 -10 -4 20 14.94 3.26 10 4 -20 14.60 3.07 10 4 -20 10.84 2.77 -10 -4 21 30.21 3.77 10 4 -21 33.50 3.61 10 4 -21 26.91 3.75 -10 -4 22 1.75 2.82 10 4 -22 1.88 2.78 10 4 -22 2.20 2.47 -10 -4 23 10.76 3.52 10 4 -23 7.33 3.34 10 4 -23 4.98 2.82 -10 -4 24 6.54 3.40 10 4 -24 7.03 3.27 10 4 -24 5.12 2.78 -10 -4 25 2.33 3.22 10 4 -25 7.57 3.39 -10 -4 26 4.93 3.47 10 4 -26 2.54 3.02 10 4 -27 -0.14 3.62 -11 -4 -16 7.05 4.12 11 4 16 12.30 3.99 -11 -4 -15 -1.08 3.71 11 4 15 2.10 3.04 -11 -4 -14 -3.15 3.35 11 4 14 -1.96 2.77 -11 -4 -13 -0.05 3.42 11 4 13 1.22 2.84 -11 -4 -12 21.30 4.08 11 4 12 35.64 4.47 -11 -4 -11 2.31 3.16 11 4 11 0.81 2.38 -11 -4 -10 41.12 4.24 11 4 10 38.75 3.76 -11 -4 -9 -2.15 2.62 11 4 9 -1.22 2.16 -11 -4 -8 18.61 3.50 11 4 8 22.87 3.30 -11 -4 -7 0.07 2.58 11 4 7 3.48 2.06 -11 -4 -6 4.01 2.63 11 4 6 1.90 1.95 -11 -4 -5 3.15 2.41 11 4 5 1.89 1.76 -11 -4 -4 4.84 2.34 11 4 4 6.09 2.00 -11 -4 -3 -0.88 1.94 11 4 3 -1.18 1.49 -11 -4 -2 40.76 3.40 11 4 2 42.21 3.10 -11 -4 -1 -0.72 2.03 11 4 1 -1.37 1.47 -11 -4 0 68.98 3.78 11 4 0 75.58 3.73 -11 -4 1 5.06 2.18 11 4 -1 6.47 1.90 -11 -4 2 2.28 1.87 11 4 -2 2.01 1.51 -11 -4 3 30.28 2.76 11 4 -3 43.97 2.97 -11 -4 4 27.80 2.72 11 4 -4 26.76 2.53 11 4 -4 10.79 1.26 -11 -4 5 10.50 2.04 11 4 -5 12.93 2.23 11 4 -5 5.04 1.21 -11 -4 6 4.16 1.81 11 4 -6 7.97 1.97 11 4 -6 3.68 1.16 -11 -4 7 51.64 2.90 11 4 -7 71.17 3.56 11 4 -7 47.44 2.28 -11 -4 8 2.05 1.61 11 4 -8 3.86 1.62 11 4 -8 2.53 1.17 -11 -4 9 29.33 2.53 11 4 -9 35.64 2.78 11 4 -9 32.79 2.23 11 4 -10 23.76 2.95 11 4 -10 17.05 2.06 11 4 -11 2.86 1.70 11 4 -11 0.54 1.34 11 4 -12 38.99 3.04 11 4 -12 28.67 2.50 11 4 -13 5.47 2.00 11 4 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33.92 4.55 7 5 -21 33.43 3.64 7 5 -21 25.40 3.61 -7 -5 22 1.46 2.79 7 5 -22 -0.67 2.35 -7 -5 23 0.41 2.79 7 5 -23 3.35 2.85 -7 -5 24 -0.21 3.09 7 5 -24 -0.83 2.72 -7 -5 25 -1.91 3.49 7 5 -25 0.75 3.12 -7 -5 26 -4.10 3.44 7 5 -26 1.13 3.29 -8 -5 -19 2.43 4.05 8 5 19 3.14 3.75 -8 -5 -18 8.31 4.21 8 5 18 13.73 4.02 -8 -5 -17 0.53 3.75 8 5 17 10.24 3.62 -8 -5 -16 5.80 3.59 8 5 16 9.58 3.33 -8 -5 -15 -1.24 3.20 8 5 15 0.46 2.70 -8 -5 -14 8.87 3.41 8 5 14 16.66 3.61 -8 -5 -13 2.88 2.87 8 5 13 4.49 2.63 -8 -5 -12 54.00 4.68 8 5 12 60.08 4.27 -8 -5 -11 2.89 2.70 8 5 11 3.80 2.23 -8 -5 -10 20.08 3.63 8 5 10 25.01 3.43 -8 -5 -9 28.28 3.81 8 5 9 25.94 3.01 -8 -5 -8 50.55 3.99 8 5 8 47.11 3.49 -8 -5 -7 17.13 2.94 8 5 7 20.75 2.86 -8 -5 -6 37.23 3.47 8 5 6 46.03 3.18 -8 -5 -5 3.79 2.24 8 5 5 2.27 1.51 -8 -5 -4 2.97 2.07 8 5 4 3.46 1.62 -8 -5 -3 61.68 3.71 8 5 3 61.50 3.27 -8 -5 -2 0.57 1.82 8 5 2 1.07 1.27 -8 -5 -1 1.01 1.60 8 5 1 1.73 1.29 -8 -5 0 53.35 3.12 8 5 0 65.35 3.10 -8 -5 1 2.27 1.51 8 5 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5 -21 6.62 2.96 8 5 -21 0.79 2.33 -8 -5 22 21.34 3.90 8 5 -22 20.89 3.60 8 5 -22 14.68 3.33 -8 -5 23 -0.97 2.98 8 5 -23 -1.44 2.48 -8 -5 24 1.01 2.96 8 5 -24 2.83 2.95 -8 -5 25 2.14 3.29 8 5 -25 -1.95 3.10 -8 -5 26 3.92 3.75 8 5 -26 -0.33 3.37 -9 -5 -18 -2.90 4.39 9 5 18 0.22 3.46 -9 -5 -17 1.92 4.01 9 5 17 2.90 3.43 -9 -5 -16 -6.69 3.56 9 5 16 0.90 2.96 -9 -5 -15 -2.71 3.37 9 5 15 3.09 3.16 -9 -5 -14 0.80 3.27 9 5 14 3.37 2.90 -9 -5 -13 6.43 3.39 9 5 13 4.75 2.69 -9 -5 -12 2.52 2.81 9 5 12 1.93 2.34 -9 -5 -11 2.85 2.97 9 5 11 4.64 2.23 -9 -5 -10 7.71 2.98 9 5 10 7.71 2.51 -9 -5 -9 -0.04 2.47 9 5 9 -0.03 1.97 -9 -5 -8 -0.63 2.33 9 5 8 -0.43 1.85 -9 -5 -7 30.72 3.79 9 5 7 28.34 3.01 -9 -5 -6 44.46 3.79 9 5 6 56.28 3.58 -9 -5 -5 40.82 3.58 9 5 5 44.24 3.21 -9 -5 -4 45.86 3.66 9 5 4 47.27 3.18 -9 -5 -3 12.67 2.61 9 5 3 13.96 2.34 -9 -5 -2 48.63 3.51 9 5 2 57.51 3.24 -9 -5 -1 1.86 1.92 9 5 1 1.58 1.38 -9 -5 0 61.16 3.40 9 5 0 80.86 3.60 -9 -5 1 6.98 2.01 9 5 -1 5.14 1.61 -9 -5 2 69.02 3.40 9 5 -2 74.43 3.41 -9 -5 3 3.47 1.75 9 5 -3 4.46 1.53 -9 -5 4 149.48 4.25 9 5 -4 182.49 4.97 -9 -5 5 4.02 1.64 9 5 -5 2.69 1.33 9 5 -5 3.38 0.93 -9 -5 6 86.12 3.35 9 5 -6 108.12 3.98 9 5 -6 81.61 2.34 -9 -5 7 9.02 1.82 9 5 -7 13.54 2.11 9 5 -7 9.01 1.39 -9 -5 8 9.81 1.81 9 5 -8 7.33 1.78 9 5 -8 8.58 1.41 -9 -5 9 2.33 1.44 9 5 -9 1.75 1.30 9 5 -9 0.99 1.14 -9 -5 10 25.12 2.34 9 5 -10 25.81 2.49 9 5 -10 24.30 2.09 -9 -5 11 6.93 1.77 9 5 -11 8.64 2.00 9 5 -11 7.15 1.69 9 5 -12 46.80 3.15 9 5 -12 48.62 2.93 9 5 -13 15.32 2.62 9 5 -13 14.08 2.19 9 5 -14 1.35 1.70 9 5 -14 1.11 1.59 9 5 -15 -0.50 1.95 9 5 -15 1.69 1.63 9 5 -16 1.61 1.84 9 5 -16 0.71 1.77 9 5 -17 9.07 2.54 9 5 -17 10.85 2.23 -9 -5 18 3.53 2.41 9 5 -18 7.88 2.67 9 5 -18 6.10 2.34 -9 -5 19 7.61 2.70 9 5 -19 7.08 2.73 9 5 -19 2.99 2.17 -9 -5 20 12.30 3.35 9 5 -20 9.60 2.94 9 5 -20 8.50 2.64 -9 -5 21 10.89 3.24 9 5 -21 8.92 2.98 9 5 -21 6.66 2.62 -9 -5 22 -1.02 2.74 9 5 -22 2.05 2.70 9 5 -22 -1.95 2.38 -9 -5 23 9.23 3.58 9 5 -23 13.32 3.64 9 5 -23 2.90 2.83 -9 -5 24 5.14 3.38 9 5 -24 -1.35 2.72 -9 -5 25 9.02 3.51 9 5 -25 4.59 3.34 -9 -5 26 -0.11 3.49 9 5 -26 -1.25 3.22 -10 -5 -17 1.37 4.23 10 5 17 4.11 3.54 -10 -5 -16 7.50 4.69 10 5 16 4.49 3.45 -10 -5 -15 -2.81 3.65 10 5 15 4.06 3.01 -10 -5 -14 4.80 3.62 10 5 14 4.18 3.06 -10 -5 -13 1.87 3.28 10 5 13 1.13 2.60 -10 -5 -12 5.80 3.62 10 5 12 13.36 3.18 -10 -5 -11 -2.37 2.75 10 5 11 4.51 2.43 -10 -5 -10 7.10 3.06 10 5 10 11.58 3.00 -10 -5 -9 3.70 2.83 10 5 9 2.43 2.28 -10 -5 -8 56.94 4.43 10 5 8 64.41 4.11 -10 -5 -7 2.19 2.50 10 5 7 5.08 2.14 -10 -5 -6 15.07 3.16 10 5 6 19.23 3.00 -10 -5 -5 1.29 2.26 10 5 5 1.02 1.78 -10 -5 -4 1.55 2.22 10 5 4 2.96 1.85 -10 -5 -3 16.81 2.86 10 5 3 16.99 2.65 -10 -5 -2 3.37 2.06 10 5 2 1.99 1.60 -10 -5 -1 -0.80 1.95 10 5 1 -0.20 1.33 -10 -5 0 32.80 3.17 10 5 0 36.85 2.77 -10 -5 1 4.46 2.05 10 5 -1 5.65 1.71 -10 -5 2 43.12 3.15 10 5 -2 58.71 3.28 -10 -5 3 46.26 3.19 10 5 -3 57.62 3.21 -10 -5 4 -0.17 1.59 10 5 -4 1.29 1.36 -10 -5 5 28.50 2.64 10 5 -5 34.61 2.65 10 5 -5 20.02 1.43 -10 -5 6 1.77 1.69 10 5 -6 1.65 1.43 10 5 -6 0.25 0.97 -10 -5 7 16.84 2.23 10 5 -7 19.46 2.34 10 5 -7 14.20 1.60 -10 -5 8 46.01 2.76 10 5 -8 60.54 3.37 10 5 -8 50.52 2.38 -10 -5 9 10.12 1.92 10 5 -9 11.16 2.08 10 5 -9 9.77 1.56 -10 -5 10 24.68 2.42 10 5 -10 31.65 2.67 10 5 -10 25.15 2.12 10 5 -11 0.33 1.43 10 5 -11 -1.96 1.24 10 5 -12 36.98 2.98 10 5 -12 30.29 2.65 10 5 -13 0.60 1.62 10 5 -13 1.29 1.63 10 5 -14 120.01 4.93 10 5 -14 117.09 4.41 10 5 -15 32.09 3.12 10 5 -15 23.68 2.86 10 5 -16 12.54 2.78 10 5 -16 9.50 2.19 10 5 -17 7.44 2.48 10 5 -17 4.47 2.12 10 5 -18 11.63 2.90 10 5 -18 8.01 2.33 -10 -5 19 -1.19 2.32 10 5 -19 -0.09 2.39 10 5 -19 0.78 2.24 -10 -5 20 14.03 3.19 10 5 -20 13.91 2.97 10 5 -20 6.70 2.50 -10 -5 21 -0.35 2.46 10 5 -21 3.73 2.65 10 5 -21 1.24 2.44 -10 -5 22 35.89 4.13 10 5 -22 34.57 3.94 10 5 -22 18.14 3.50 -10 -5 23 4.73 3.17 10 5 -23 2.25 2.75 10 5 -23 0.79 2.71 -10 -5 24 9.48 3.59 10 5 -24 4.57 3.27 10 5 -24 1.62 2.81 -10 -5 25 2.46 3.27 10 5 -25 -0.56 3.24 -10 -5 26 8.09 4.16 10 5 -26 -0.58 3.24 -11 -5 -16 0.93 4.16 11 5 16 4.00 3.67 -11 -5 -15 -0.59 3.80 11 5 15 2.24 3.45 -11 -5 -14 -0.22 3.75 11 5 14 3.76 3.02 -11 -5 -13 -1.52 3.36 11 5 13 3.83 2.97 -11 -5 -12 -1.58 3.25 11 5 12 2.29 2.77 -11 -5 -11 7.44 3.32 11 5 11 14.03 3.21 -11 -5 -10 -0.03 3.01 11 5 10 3.00 2.36 -11 -5 -9 1.47 2.87 11 5 9 2.00 2.37 -11 -5 -8 9.82 3.25 11 5 8 10.06 2.56 -11 -5 -7 10.74 3.05 11 5 7 9.49 2.61 -11 -5 -6 42.68 4.00 11 5 6 60.00 3.93 -11 -5 -5 14.71 3.14 11 5 5 20.19 3.11 -11 -5 -4 -0.35 2.28 11 5 4 -0.92 1.61 -11 -5 -3 21.48 3.20 11 5 3 24.74 3.16 -11 -5 -2 31.92 3.27 11 5 2 43.03 3.24 -11 -5 -1 17.16 2.87 11 5 1 18.66 2.66 -11 -5 0 150.36 5.12 11 5 0 151.27 5.17 -11 -5 1 32.47 3.17 11 5 -1 40.00 2.97 -11 -5 2 63.71 3.65 11 5 -2 88.00 4.02 -11 -5 3 4.44 1.97 11 5 -3 3.22 1.66 -11 -5 4 3.35 2.03 11 5 -4 2.52 1.56 -11 -5 5 1.24 1.87 11 5 -5 3.36 1.59 -11 -5 6 75.24 3.48 11 5 -6 105.70 4.26 -11 -5 7 10.37 2.07 11 5 -7 13.11 2.35 11 5 -7 4.91 1.31 11 5 -8 143.56 4.93 -11 -5 9 14.66 2.22 11 5 -9 20.30 2.80 11 5 -9 17.06 1.91 11 5 -10 52.93 3.36 11 5 -10 44.18 2.60 11 5 -11 3.57 1.82 11 5 -11 1.22 1.49 11 5 -12 52.29 3.49 11 5 -12 42.40 2.79 11 5 -13 5.04 1.98 11 5 -13 1.97 1.65 11 5 -14 25.06 3.33 11 5 -14 17.02 2.49 11 5 -15 25.60 3.03 11 5 -15 22.71 2.90 11 5 -16 20.20 3.20 11 5 -16 15.34 2.67 11 5 -17 0.79 1.86 11 5 -17 -1.36 1.86 11 5 -18 18.18 3.37 11 5 -18 9.45 2.42 11 5 -19 2.61 2.38 11 5 -19 3.80 2.24 -11 -5 20 9.35 2.89 11 5 -20 14.14 3.14 11 5 -20 11.58 2.92 -11 -5 21 3.46 2.70 11 5 -21 6.27 2.98 11 5 -21 0.26 2.37 -11 -5 22 3.47 2.80 11 5 -22 -0.18 2.62 11 5 -22 4.23 2.90 -11 -5 23 15.05 3.54 11 5 -23 8.40 3.22 11 5 -23 3.64 2.90 -11 -5 24 7.45 3.43 11 5 -24 5.90 3.38 11 5 -24 6.21 3.01 -11 -5 25 8.87 3.83 11 5 -25 7.39 3.57 11 5 -25 1.98 3.21 -11 -5 26 5.75 4.13 11 5 -26 -4.33 3.49 -12 -5 -15 3.55 4.29 12 5 15 1.91 3.44 -12 -5 -14 5.62 4.22 12 5 14 4.73 3.46 -12 -5 -13 2.02 3.93 12 5 13 11.05 3.54 -12 -5 -12 1.26 3.67 12 5 12 7.93 3.26 -12 -5 -11 5.43 3.69 12 5 11 0.86 2.68 -12 -5 -10 21.22 4.02 12 5 10 28.46 4.06 -12 -5 -9 5.69 3.27 12 5 9 9.20 2.90 -12 -5 -8 49.45 4.47 12 5 8 52.10 4.22 -12 -5 -7 3.33 3.04 12 5 7 3.57 2.37 -12 -5 -6 20.91 3.66 12 5 6 20.58 3.35 -12 -5 -5 7.18 3.07 12 5 5 6.38 2.39 -12 -5 -4 1.00 2.54 12 5 4 -2.15 1.80 -12 -5 -3 2.92 2.55 12 5 3 0.67 1.72 -12 -5 -2 11.76 2.92 12 5 2 13.53 2.69 -12 -5 -1 30.98 3.50 12 5 1 33.41 3.07 -12 -5 0 2.68 2.29 12 5 0 3.24 1.82 -12 -5 1 15.71 2.72 12 5 -1 17.96 2.68 -12 -5 2 7.89 2.45 12 5 -2 5.81 2.07 -12 -5 3 6.61 2.33 12 5 -3 6.87 1.98 -12 -5 4 -0.16 2.06 12 5 -4 0.98 1.46 -12 -5 5 35.59 3.20 12 5 -5 47.72 3.22 -12 -5 6 -1.16 1.99 12 5 -6 0.91 1.59 -12 -5 7 30.97 2.92 12 5 -7 49.54 3.31 -12 -5 8 1.32 2.00 12 5 -8 3.66 1.81 12 5 -9 27.02 2.76 12 5 -10 5.07 1.96 12 5 -10 1.15 1.35 12 5 -11 14.72 2.62 12 5 -11 9.49 2.01 12 5 -12 2.00 1.83 12 5 -12 -0.12 1.54 12 5 -13 15.17 2.67 12 5 -13 9.55 2.09 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6 -5 56.66 2.50 4 6 -5 53.63 2.14 4 6 -5 59.68 2.90 -4 -6 6 115.61 3.76 4 6 -6 121.97 3.53 4 6 -6 112.84 3.03 4 6 -6 129.53 3.79 4 6 -7 29.29 2.09 4 6 -7 27.43 1.97 4 6 -7 29.40 2.41 4 6 -8 132.75 3.92 4 6 -8 139.68 3.79 4 6 -8 153.70 4.19 4 6 -9 180.95 4.67 4 6 -9 169.62 4.36 4 6 -9 199.08 4.69 4 6 -10 17.04 1.99 4 6 -10 18.96 2.10 4 6 -10 19.44 2.27 4 6 -11 18.68 2.09 4 6 -11 20.75 2.41 4 6 -11 21.11 2.38 4 6 -12 18.00 2.22 4 6 -12 14.14 2.20 4 6 -12 18.60 2.32 -4 -6 13 1.26 1.70 4 6 -13 2.05 1.67 4 6 -13 0.05 1.59 4 6 -13 2.39 1.73 -4 -6 14 3.89 1.96 4 6 -14 5.14 1.82 4 6 -14 5.35 1.87 4 6 -14 5.36 2.06 -4 -6 15 8.87 2.37 4 6 -15 9.48 2.36 4 6 -15 8.94 2.36 4 6 -15 9.76 2.21 -4 -6 16 2.01 2.03 4 6 -16 -1.19 1.73 4 6 -16 -0.43 1.86 4 6 -16 5.07 2.31 -4 -6 17 39.05 3.60 4 6 -17 33.54 3.12 4 6 -17 28.89 3.30 -4 -6 18 3.45 2.50 4 6 -18 1.30 2.07 -4 -6 19 28.55 3.94 4 6 -19 19.75 3.27 -4 -6 20 0.33 2.63 4 6 -20 1.18 2.41 -4 -6 21 5.51 2.96 4 6 -21 3.85 2.79 -4 -6 22 2.58 3.22 4 6 -22 -1.46 2.64 -4 -6 23 7.08 3.53 4 6 -23 3.47 3.37 -4 -6 24 -1.64 3.41 4 6 -24 3.20 3.64 -4 -6 25 2.32 3.92 4 6 -25 -1.71 3.20 -5 -6 -22 4.20 4.55 -5 -6 -21 4.28 4.52 5 6 21 2.63 3.53 -5 -6 -20 4.90 3.85 5 6 20 13.82 3.95 -5 -6 -19 0.67 3.83 5 6 19 9.85 3.41 5 6 18 30.83 4.33 -5 -6 -17 1.83 3.29 5 6 17 1.21 2.85 -5 -6 -16 5.08 3.30 5 6 16 11.48 3.11 -5 -6 -15 -0.19 3.23 5 6 15 -1.87 2.27 -5 -6 -14 8.25 3.03 5 6 14 9.23 2.89 -5 -6 -13 -1.65 2.44 5 6 13 1.80 2.14 -5 -6 -12 110.89 5.30 5 6 12 120.17 5.16 -5 -6 -11 29.81 3.79 5 6 11 29.20 3.59 -5 -6 -10 35.77 3.79 5 6 10 42.13 3.29 -5 -6 -9 77.24 4.32 5 6 9 78.67 4.00 -5 -6 -8 3.21 2.24 5 6 8 1.01 1.67 -5 -6 -7 12.52 2.59 5 6 7 14.49 2.37 -5 -6 -6 6.85 2.24 5 6 6 8.46 1.89 -5 -6 -5 40.90 3.19 5 6 5 39.02 2.64 -5 -6 -4 149.68 4.83 5 6 4 135.93 4.18 -5 -6 -3 38.50 2.99 5 6 3 35.69 2.33 -5 -6 -2 -0.47 1.47 5 6 2 0.47 1.04 -5 -6 -1 84.28 3.55 5 6 1 100.82 3.35 -5 -6 0 68.00 3.24 5 6 0 86.25 3.08 -5 -6 1 0.81 1.43 5 6 -1 1.13 1.00 -5 -6 2 36.70 1.24 -5 -6 2 44.46 2.77 5 6 -2 54.49 2.53 -5 -6 3 76.20 1.98 -5 -6 3 74.54 3.20 5 6 -3 88.33 3.08 5 6 -3 93.56 2.05 -5 -6 4 0.97 1.41 5 6 -4 1.92 1.02 5 6 -4 1.37 0.79 -5 -6 5 66.76 3.06 5 6 -5 74.66 2.93 5 6 -5 77.34 2.32 -5 -6 6 0.12 1.41 5 6 -6 0.73 1.06 5 6 -6 -0.51 0.85 5 6 -6 0.38 1.40 -5 -6 7 40.97 2.74 5 6 -7 43.12 2.44 5 6 -7 40.78 2.16 5 6 -7 41.52 2.59 -5 -6 8 130.75 3.97 5 6 -8 139.78 4.10 5 6 -8 128.69 3.50 5 6 -8 146.69 4.06 5 6 -9 131.52 4.10 5 6 -9 122.23 3.67 5 6 -9 162.60 4.31 5 6 -10 63.61 3.13 5 6 -10 68.02 3.04 5 6 -10 71.45 3.17 5 6 -11 3.56 1.56 5 6 -11 5.25 1.51 5 6 -11 4.77 1.63 5 6 -12 30.28 2.53 5 6 -12 28.15 2.57 5 6 -12 38.58 2.74 5 6 -13 -1.22 1.42 5 6 -13 2.07 1.60 5 6 -13 0.62 1.64 -5 -6 14 13.33 2.49 5 6 -14 10.06 2.23 5 6 -14 10.76 2.12 5 6 -14 14.79 2.29 -5 -6 15 0.58 1.97 5 6 -15 -1.37 1.73 5 6 -15 -1.18 1.61 5 6 -15 2.52 1.92 -5 -6 16 30.52 3.15 5 6 -16 26.96 2.90 5 6 -16 30.20 3.05 -5 -6 17 25.26 3.44 5 6 -17 21.47 3.12 5 6 -17 22.78 3.12 -5 -6 18 23.95 3.53 5 6 -18 26.47 3.57 5 6 -18 20.91 3.25 -5 -6 19 3.22 2.57 5 6 -19 0.11 2.18 -5 -6 20 2.49 2.63 5 6 -20 3.30 2.26 -5 -6 21 -2.56 2.67 5 6 -21 1.28 2.50 -5 -6 22 8.00 3.29 5 6 -22 3.22 2.88 -5 -6 23 2.14 3.13 5 6 -23 -1.19 2.66 -5 -6 24 9.27 3.69 5 6 -24 9.51 3.44 -5 -6 25 3.44 3.69 5 6 -25 4.21 3.23 -5 -6 26 8.64 4.13 -6 -6 -21 -2.72 4.30 -6 -6 -20 2.41 4.42 6 6 20 -2.06 3.56 -6 -6 -19 5.09 4.03 6 6 19 9.76 3.93 -6 -6 -18 -2.70 3.47 6 6 18 1.57 3.27 -6 -6 -17 2.75 3.45 6 6 17 6.46 3.14 -6 -6 -16 2.52 3.31 6 6 16 1.74 2.79 -6 -6 -15 11.15 3.46 6 6 15 23.29 3.88 -6 -6 -14 0.56 2.80 6 6 14 2.80 2.57 -6 -6 -13 33.11 4.26 6 6 13 30.21 3.54 -6 -6 -12 16.09 3.61 6 6 12 20.00 3.44 -6 -6 -11 57.49 4.44 6 6 11 48.22 3.85 -6 -6 -10 35.10 3.88 6 6 10 40.10 3.40 -6 -6 -9 4.67 2.54 6 6 9 1.59 1.96 -6 -6 -8 78.70 4.37 6 6 8 91.35 4.22 -6 -6 -7 28.21 3.30 6 6 7 31.50 2.75 -6 -6 -6 35.70 3.26 6 6 6 40.29 2.83 -6 -6 -5 13.94 2.59 6 6 5 12.85 2.06 -6 -6 -4 67.93 3.70 6 6 4 79.14 3.47 -6 -6 -3 53.08 3.33 6 6 3 59.90 3.06 -6 -6 -2 39.72 2.99 6 6 2 47.54 2.63 -6 -6 -1 1.16 1.61 6 6 1 2.41 1.15 -6 -6 0 21.04 2.46 6 6 0 23.90 1.98 -6 -6 1 1.68 1.59 6 6 -1 0.16 0.98 -6 -6 2 13.85 2.08 6 6 -2 14.45 1.75 -6 -6 3 24.49 1.35 -6 -6 3 20.62 2.38 6 6 -3 30.33 2.16 6 6 -3 27.78 1.21 -6 -6 4 98.13 3.55 6 6 -4 130.66 3.87 6 6 -4 122.19 2.41 -6 -6 5 20.45 2.32 6 6 -5 24.23 2.10 6 6 -5 23.96 1.56 -6 -6 6 55.46 2.92 6 6 -6 56.36 2.74 6 6 -6 52.59 2.09 -6 -6 7 3.99 1.64 6 6 -7 5.50 1.43 6 6 -7 5.44 1.22 -6 -6 8 43.26 2.87 6 6 -8 43.18 2.63 6 6 -8 42.93 2.23 6 6 -8 50.90 2.80 -6 -6 9 -0.18 1.54 6 6 -9 0.93 1.30 6 6 -9 -0.34 1.13 6 6 -9 -0.55 1.43 -6 -6 10 74.87 3.42 6 6 -10 84.58 3.58 6 6 -10 69.76 3.00 6 6 -10 91.77 3.42 6 6 -11 50.17 3.03 6 6 -11 49.25 2.83 6 6 -11 58.75 2.95 6 6 -12 23.33 2.37 6 6 -12 21.04 2.29 6 6 -12 23.06 2.34 6 6 -13 4.67 1.76 6 6 -13 5.03 1.67 6 6 -13 5.55 1.77 6 6 -14 1.76 1.65 6 6 -14 0.15 1.59 6 6 -14 1.33 1.66 -6 -6 15 0.99 1.91 6 6 -15 6.18 1.91 6 6 -15 3.69 2.00 -6 -6 16 1.48 2.07 6 6 -16 2.20 1.98 6 6 -16 2.26 1.87 -6 -6 17 24.13 3.33 6 6 -17 22.88 3.27 6 6 -17 24.61 3.15 -6 -6 18 2.03 2.28 6 6 -18 3.14 2.20 6 6 -18 -1.40 2.12 -6 -6 19 29.97 4.03 6 6 -19 26.35 3.18 6 6 -19 29.06 3.66 -6 -6 20 2.17 2.63 6 6 -20 1.57 2.50 6 6 -20 0.63 2.37 -6 -6 21 6.55 2.83 6 6 -21 6.69 2.75 -6 -6 22 -1.03 2.83 6 6 -22 0.99 2.70 -6 -6 23 3.67 3.17 6 6 -23 4.88 2.87 -6 -6 24 -0.08 3.32 6 6 -24 -0.08 3.10 -6 -6 25 2.18 3.64 6 6 -25 4.35 3.52 -6 -6 26 -1.44 3.70 -7 -6 -20 2.31 4.22 -7 -6 -19 -1.69 3.98 7 6 19 -0.48 3.43 -7 -6 -18 12.46 4.46 7 6 18 27.67 5.20 -7 -6 -17 5.75 3.83 7 6 17 4.48 3.27 -7 -6 -16 27.39 4.49 7 6 16 47.07 4.51 -7 -6 -15 1.77 3.64 7 6 15 1.11 2.53 -7 -6 -14 10.14 3.48 7 6 14 10.50 3.31 -7 -6 -13 2.76 3.04 7 6 13 3.00 2.51 -7 -6 -12 39.60 4.30 7 6 12 49.38 3.95 -7 -6 -11 0.11 2.72 7 6 11 2.32 2.02 -7 -6 -10 156.24 6.13 7 6 10 174.77 6.10 -7 -6 -9 2.40 2.49 7 6 9 2.19 1.93 -7 -6 -8 87.95 4.77 7 6 8 99.53 4.53 -7 -6 -7 5.84 2.52 7 6 7 8.87 2.16 -7 -6 -6 9.63 2.64 7 6 6 11.17 2.28 -7 -6 -5 11.88 2.54 7 6 5 9.68 2.12 -7 -6 -4 11.80 2.59 7 6 4 12.41 2.14 -7 -6 -3 37.38 3.28 7 6 3 42.28 2.78 -7 -6 -2 39.07 3.17 7 6 2 43.98 2.75 -7 -6 -1 51.75 3.23 7 6 1 65.28 3.14 -7 -6 0 12.40 2.15 7 6 0 12.63 1.97 -7 -6 1 9.95 2.07 7 6 -1 8.88 1.71 -7 -6 2 56.93 3.08 7 6 -2 73.81 3.17 -7 -6 3 24.00 2.54 7 6 -3 33.00 2.30 -7 -6 4 0.05 1.45 7 6 -4 1.09 1.14 7 6 -4 0.44 0.68 -7 -6 5 102.27 3.72 7 6 -5 121.98 3.97 7 6 -5 115.86 2.54 -7 -6 6 1.11 1.51 7 6 -6 0.30 1.18 7 6 -6 0.59 0.91 -7 -6 7 33.50 2.59 7 6 -7 37.36 2.58 7 6 -7 33.47 1.91 -7 -6 8 3.88 1.64 7 6 -8 4.21 1.47 7 6 -8 4.63 1.24 -7 -6 9 13.38 2.06 7 6 -9 17.01 2.31 7 6 -9 15.06 1.87 -7 -6 10 46.76 2.97 7 6 -10 52.02 3.04 7 6 -10 53.23 2.71 7 6 -10 62.56 3.01 -7 -6 11 5.34 1.89 7 6 -11 3.84 1.55 7 6 -11 4.24 1.51 7 6 -11 4.59 1.58 -7 -6 12 1.95 1.82 7 6 -12 3.54 1.74 7 6 -12 3.00 1.51 7 6 -12 0.86 1.53 -7 -6 13 1.01 1.95 7 6 -13 4.05 1.77 7 6 -13 1.18 1.53 7 6 -13 5.18 1.70 7 6 -14 16.41 2.55 7 6 -14 17.09 2.48 7 6 -15 17.20 2.86 7 6 -15 13.65 2.35 7 6 -16 2.81 1.94 7 6 -16 2.20 1.82 -7 -6 17 4.12 2.38 7 6 -17 5.91 2.38 7 6 -17 5.45 2.40 -7 -6 18 33.29 3.49 7 6 -18 32.50 3.20 7 6 -18 34.22 3.36 -7 -6 19 -0.41 2.29 7 6 -19 1.38 2.32 7 6 -19 -0.87 2.01 -7 -6 20 39.45 3.96 7 6 -20 36.03 3.59 7 6 -20 28.98 3.80 -7 -6 21 7.03 3.08 7 6 -21 3.29 2.89 7 6 -21 -0.15 2.42 -7 -6 22 8.53 3.24 7 6 -22 1.94 2.61 -7 -6 23 5.08 3.11 7 6 -23 2.14 2.90 -7 -6 24 3.76 3.47 7 6 -24 1.03 3.09 -7 -6 25 -0.66 3.29 7 6 -25 0.42 3.31 -7 -6 26 4.88 4.32 7 6 -26 3.53 3.72 -8 -6 -19 1.09 4.32 -8 -6 -18 -4.35 3.89 8 6 18 -1.22 3.51 -8 -6 -17 -0.90 3.60 8 6 17 8.76 3.64 -8 -6 -16 4.49 3.83 8 6 16 1.74 2.96 -8 -6 -15 6.67 3.48 8 6 15 11.47 3.41 -8 -6 -14 -2.18 3.12 8 6 14 1.32 2.79 -8 -6 -13 4.17 3.15 8 6 13 3.70 2.73 -8 -6 -12 -1.67 2.80 8 6 12 7.52 2.78 -8 -6 -11 -0.04 2.91 8 6 11 5.99 2.55 -8 -6 -10 0.78 2.68 8 6 10 1.72 2.22 -8 -6 -9 0.93 2.51 8 6 9 2.74 1.95 -8 -6 -8 36.43 4.14 8 6 8 41.65 3.37 -8 -6 -7 19.46 3.15 8 6 7 22.84 3.15 -8 -6 -6 44.75 3.87 8 6 6 52.95 3.46 -8 -6 -5 20.86 3.30 8 6 5 25.29 2.64 -8 -6 -4 86.13 4.41 8 6 4 88.33 4.06 -8 -6 -3 70.62 4.11 8 6 3 77.63 3.69 -8 -6 -2 346.04 7.29 8 6 2 362.11 7.24 -8 -6 -1 23.64 2.87 8 6 1 20.69 2.27 -8 -6 0 19.77 2.65 8 6 0 18.35 2.21 -8 -6 1 3.95 1.88 8 6 -1 2.89 1.47 -8 -6 2 19.88 2.55 8 6 -2 22.06 2.22 -8 -6 3 71.05 3.43 8 6 -3 83.19 3.53 -8 -6 4 21.84 2.53 8 6 -4 26.97 2.32 8 6 -4 17.35 1.14 -8 -6 5 44.06 2.99 8 6 -5 51.61 2.95 8 6 -5 48.16 1.77 -8 -6 6 127.52 3.99 8 6 -6 159.75 4.72 8 6 -6 126.12 2.84 -8 -6 7 0.10 1.57 8 6 -7 1.84 1.38 8 6 -7 1.64 0.98 -8 -6 8 56.90 3.07 8 6 -8 69.68 3.36 8 6 -8 69.79 2.62 -8 -6 9 3.49 1.72 8 6 -9 2.36 1.47 8 6 -9 4.24 1.32 -8 -6 10 1.23 1.65 8 6 -10 3.32 1.54 8 6 -10 0.80 1.26 -8 -6 11 65.58 3.27 8 6 -11 80.44 3.79 8 6 -11 75.65 3.26 -8 -6 12 2.07 1.84 8 6 -12 -1.42 1.46 8 6 -12 -1.91 1.32 8 6 -12 0.87 1.50 8 6 -13 7.56 2.12 8 6 -13 4.50 1.77 8 6 -14 3.86 1.82 8 6 -14 2.40 1.68 8 6 -15 0.02 1.74 8 6 -15 -0.83 1.63 8 6 -16 -0.14 1.85 8 6 -16 1.73 1.82 8 6 -17 9.55 2.58 8 6 -17 8.74 2.45 -8 -6 18 10.14 2.83 8 6 -18 14.19 2.94 8 6 -18 18.66 2.86 -8 -6 19 21.01 3.70 8 6 -19 11.46 2.76 8 6 -19 10.15 2.59 -8 -6 20 -0.15 2.51 8 6 -20 3.47 2.69 8 6 -20 0.61 2.27 -8 -6 21 -0.67 2.59 8 6 -21 -1.33 2.35 8 6 -21 -2.55 2.33 -8 -6 22 -0.75 2.82 8 6 -22 2.37 2.78 8 6 -22 1.74 2.63 -8 -6 23 26.39 4.21 8 6 -23 7.45 2.83 -8 -6 24 2.56 3.29 8 6 -24 -0.97 3.14 -8 -6 25 6.14 3.66 8 6 -25 1.21 3.29 -8 -6 26 6.49 4.17 8 6 -26 -4.95 3.36 -9 -6 -18 6.34 4.63 -9 -6 -17 -6.65 3.91 9 6 17 -0.85 3.44 -9 -6 -16 23.83 4.59 9 6 16 40.72 4.55 -9 -6 -15 2.56 3.62 9 6 15 3.04 3.05 -9 -6 -14 38.34 5.20 9 6 14 37.26 4.12 -9 -6 -13 -1.70 3.32 9 6 13 2.53 2.69 -9 -6 -12 15.38 3.68 9 6 12 14.52 3.53 -9 -6 -11 -0.07 2.69 9 6 11 1.68 2.34 -9 -6 -10 46.44 4.30 9 6 10 58.37 4.19 -9 -6 -9 2.37 2.69 9 6 9 1.76 2.20 -9 -6 -8 51.73 4.23 9 6 8 57.48 3.91 -9 -6 -7 1.71 2.43 9 6 7 0.21 1.76 -9 -6 -6 2.91 2.49 9 6 6 6.87 2.28 -9 -6 -5 22.37 3.41 9 6 5 25.05 2.80 -9 -6 -4 0.77 2.25 9 6 4 -0.71 1.50 -9 -6 -3 34.45 3.39 9 6 3 40.36 2.99 -9 -6 -2 -0.11 2.11 9 6 2 2.42 1.56 -9 -6 -1 36.36 3.29 9 6 1 39.42 2.90 -9 -6 0 63.76 3.74 9 6 0 67.89 3.51 -9 -6 1 2.10 2.05 9 6 -1 -0.69 1.26 -9 -6 2 18.85 2.56 9 6 -2 20.11 2.25 -9 -6 3 9.77 2.08 9 6 -3 15.47 2.30 -9 -6 4 23.77 2.70 9 6 -4 39.25 2.74 -9 -6 5 25.90 2.64 9 6 -5 30.61 2.52 -9 -6 6 0.43 1.68 9 6 -6 2.31 1.43 9 6 -6 2.14 1.00 -9 -6 7 0.93 1.81 9 6 -7 1.07 1.36 9 6 -7 0.30 1.02 -9 -6 8 3.69 1.79 9 6 -8 5.27 1.71 9 6 -8 7.49 1.36 -9 -6 9 70.15 3.34 9 6 -9 88.05 3.86 9 6 -9 78.93 2.92 -9 -6 10 15.26 2.30 9 6 -10 21.67 2.84 9 6 -10 16.66 1.87 -9 -6 11 5.18 1.94 9 6 -11 7.70 1.93 9 6 -11 5.44 1.61 9 6 -12 38.39 3.03 9 6 -12 35.15 2.59 9 6 -13 48.72 3.36 9 6 -13 43.75 2.92 9 6 -14 34.78 3.06 9 6 -14 28.09 2.65 9 6 -15 33.02 3.09 9 6 -15 33.01 2.94 9 6 -16 24.22 3.32 9 6 -16 20.96 2.92 9 6 -17 0.01 2.09 9 6 -17 2.82 2.10 9 6 -18 21.37 3.41 9 6 -18 10.61 2.43 -9 -6 19 2.23 2.46 9 6 -19 2.68 2.59 9 6 -19 0.87 2.22 -9 -6 20 3.03 2.85 9 6 -20 8.56 3.21 9 6 -20 4.11 2.45 -9 -6 21 5.20 2.74 9 6 -21 5.25 2.97 9 6 -21 2.96 2.60 -9 -6 22 8.00 3.13 9 6 -22 7.73 3.21 9 6 -22 4.93 2.88 -9 -6 23 22.06 3.82 9 6 -23 13.58 3.55 9 6 -23 3.77 2.84 -9 -6 24 4.49 3.54 9 6 -24 -0.60 3.30 -9 -6 25 3.83 3.73 9 6 -25 1.87 3.26 9 6 -26 3.84 3.43 -10 -6 -16 -4.89 3.90 10 6 16 0.69 3.40 -10 -6 -15 2.82 3.89 10 6 15 5.65 3.37 -10 -6 -14 5.54 3.76 10 6 14 4.83 3.04 -10 -6 -13 8.91 3.82 10 6 13 14.85 3.42 -10 -6 -12 2.37 3.26 10 6 12 3.67 2.66 -10 -6 -11 5.02 3.26 10 6 11 2.85 2.67 -10 -6 -10 -0.25 2.80 10 6 10 1.46 2.32 -10 -6 -9 0.42 2.59 10 6 9 3.15 2.35 -10 -6 -8 22.02 3.93 10 6 8 34.07 3.39 -10 -6 -7 5.64 2.90 10 6 7 6.18 2.51 -10 -6 -6 71.04 4.62 10 6 6 73.12 4.25 -10 -6 -5 30.34 3.71 10 6 5 34.30 3.16 -10 -6 -4 6.33 2.56 10 6 4 6.49 2.11 -10 -6 -3 9.50 2.63 10 6 3 18.73 2.79 -10 -6 -2 3.12 2.37 10 6 2 3.44 1.76 -10 -6 -1 3.80 2.29 10 6 1 4.84 1.80 -10 -6 0 37.13 3.33 10 6 0 41.29 3.00 -10 -6 1 -0.12 1.94 10 6 -1 0.16 1.36 -10 -6 2 21.15 2.86 10 6 -2 19.63 2.32 -10 -6 3 3.33 2.03 10 6 -3 5.19 1.70 -10 -6 4 0.59 1.78 10 6 -4 1.68 1.51 -10 -6 5 32.86 2.92 10 6 -5 45.46 3.03 -10 -6 6 23.55 2.71 10 6 -6 35.20 2.79 -10 -6 7 4.10 1.83 10 6 -7 2.15 1.56 -10 -6 8 47.03 3.05 10 6 -8 72.79 3.69 -10 -6 9 -0.02 1.88 10 6 -9 0.31 1.48 10 6 -9 1.19 1.19 -10 -6 10 13.26 2.24 10 6 -10 17.34 2.57 10 6 -10 19.63 2.02 10 6 -11 0.73 1.59 10 6 -11 1.68 1.45 10 6 -12 3.46 1.92 10 6 -12 5.05 1.75 10 6 -13 -0.53 1.66 10 6 -13 1.21 1.55 10 6 -14 30.14 2.98 10 6 -14 22.03 2.54 10 6 -15 -1.53 1.85 10 6 -15 0.97 1.77 10 6 -16 40.20 3.50 10 6 -16 31.31 3.11 10 6 -17 15.90 3.00 10 6 -17 7.78 2.36 10 6 -18 6.80 2.97 10 6 -18 4.65 2.19 10 6 -19 24.49 3.74 10 6 -19 5.70 2.47 -10 -6 20 1.77 2.80 10 6 -20 7.64 2.86 10 6 -20 5.80 2.63 -10 -6 21 -0.44 2.71 10 6 -21 -1.47 2.48 10 6 -21 0.33 2.55 -10 -6 22 3.57 2.99 10 6 -22 2.58 3.01 10 6 -22 3.24 2.58 -10 -6 23 4.71 2.93 10 6 -23 2.07 3.09 10 6 -23 2.93 2.82 -10 -6 24 0.34 3.45 10 6 -24 -0.65 3.13 10 6 -24 2.27 3.17 -10 -6 25 13.32 3.99 10 6 -25 0.06 3.10 10 6 -26 -1.51 3.14 -11 -6 -15 1.85 4.17 11 6 15 -2.32 3.21 -11 -6 -14 6.07 4.36 11 6 14 12.04 3.87 -11 -6 -13 4.00 3.67 11 6 13 4.77 3.27 -11 -6 -12 21.61 4.33 11 6 12 26.67 4.17 -11 -6 -11 1.86 3.25 11 6 11 1.63 2.51 -11 -6 -10 28.80 4.44 11 6 10 30.11 3.66 -11 -6 -9 9.06 3.45 11 6 9 11.14 2.82 -11 -6 -8 27.74 4.10 11 6 8 31.98 4.06 -11 -6 -7 1.49 2.86 11 6 7 3.03 2.37 -11 -6 -6 10.94 3.22 11 6 6 12.20 2.73 -11 -6 -5 7.20 3.05 11 6 5 10.52 2.65 -11 -6 -4 0.41 2.56 11 6 4 -0.01 1.76 -11 -6 -3 42.58 3.87 11 6 3 44.85 3.42 -11 -6 -2 5.97 2.51 11 6 2 3.63 2.11 -11 -6 -1 26.34 3.41 11 6 1 32.08 2.98 -11 -6 0 -0.52 2.04 11 6 0 -0.23 1.51 -11 -6 1 21.58 3.09 11 6 -1 23.56 2.55 -11 -6 2 28.40 3.24 11 6 -2 38.63 2.97 -11 -6 3 29.83 3.17 11 6 -3 32.19 2.86 -11 -6 4 21.57 2.84 11 6 -4 25.55 2.57 -11 -6 5 51.41 3.49 11 6 -5 76.24 3.82 -11 -6 6 0.80 1.97 11 6 -6 0.68 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7 21.10 2.40 -4 -7 -6 7.75 2.22 4 7 6 10.69 1.91 -4 -7 -5 20.81 2.81 4 7 5 22.23 2.21 -4 -7 -4 17.62 2.65 4 7 4 16.74 1.98 -4 -7 -3 85.75 3.92 4 7 3 91.08 3.34 -4 -7 -2 5.84 1.96 4 7 2 5.10 1.31 -4 -7 -1 16.46 2.39 4 7 1 20.30 1.86 -4 -7 0 56.57 3.27 4 7 0 76.62 2.92 -4 -7 1 0.87 0.77 -4 -7 1 1.65 1.56 4 7 -1 1.61 1.02 -4 -7 2 3.80 0.94 -4 -7 2 3.68 1.67 4 7 -2 4.94 1.23 -4 -7 3 21.59 1.51 -4 -7 3 27.35 2.64 4 7 -3 27.53 1.99 -4 -7 4 6.63 1.25 -4 -7 4 9.01 1.98 4 7 -4 8.91 1.60 4 7 -4 12.06 1.42 4 7 -4 10.86 1.88 -4 -7 5 137.40 3.37 -4 -7 5 138.81 4.28 4 7 -5 157.79 4.09 4 7 -5 157.07 3.50 4 7 -5 160.44 4.53 -4 -7 6 7.56 2.03 4 7 -6 7.94 1.58 4 7 -6 9.28 1.48 4 7 -6 9.61 1.91 -4 -7 7 82.63 3.65 4 7 -7 91.14 3.37 4 7 -7 93.92 3.21 4 7 -7 99.61 3.88 4 7 -8 5.66 1.54 4 7 -8 1.83 1.33 4 7 -8 2.31 1.71 4 7 -9 96.64 3.68 4 7 -9 88.69 3.40 4 7 -9 100.16 3.89 4 7 -10 39.46 2.62 4 7 -10 39.31 2.68 4 7 -10 43.47 2.99 4 7 -11 1.35 1.49 4 7 -11 -0.14 1.79 4 7 -11 2.05 1.73 4 7 -12 21.67 2.37 4 7 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5.33 -5 -7 -12 5.95 2.96 5 7 12 6.23 2.53 -5 -7 -11 31.06 3.98 5 7 11 28.06 3.17 -5 -7 -10 22.65 3.52 5 7 10 28.64 3.42 -5 -7 -9 33.86 4.01 5 7 9 28.20 2.99 -5 -7 -8 32.03 3.48 5 7 8 33.83 2.88 -5 -7 -7 20.47 3.10 5 7 7 22.09 2.49 -5 -7 -6 52.68 3.67 5 7 6 58.79 3.24 -5 -7 -5 27.93 3.10 5 7 5 34.43 2.66 -5 -7 -4 32.35 3.09 5 7 4 38.00 2.55 -5 -7 -3 20.20 2.69 5 7 3 22.00 2.10 -5 -7 -2 36.62 2.99 5 7 2 46.13 2.66 -5 -7 -1 0.66 1.65 5 7 1 0.50 1.19 -5 -7 0 1.87 1.73 5 7 0 2.05 1.14 -5 -7 1 1.34 1.59 5 7 -1 1.20 1.03 -5 -7 2 23.89 2.59 5 7 -2 30.58 2.16 -5 -7 3 1.20 0.89 -5 -7 3 2.40 1.87 5 7 -3 2.40 1.12 -5 -7 4 134.62 2.95 -5 -7 4 132.01 4.20 5 7 -4 151.08 4.12 5 7 -4 167.43 3.17 -5 -7 5 16.14 1.70 -5 -7 5 13.04 2.16 5 7 -5 14.77 1.93 5 7 -5 16.49 1.58 -5 -7 6 21.98 2.62 5 7 -6 27.48 2.19 5 7 -6 24.56 1.82 5 7 -6 23.86 2.60 -5 -7 7 32.92 2.89 5 7 -7 36.70 2.53 5 7 -7 35.54 2.16 5 7 -7 36.90 2.76 -5 -7 8 208.34 5.20 5 7 -8 240.02 5.46 5 7 -8 232.68 4.84 5 7 -8 241.55 5.46 -5 -7 9 51.40 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-3 1.47 4.26 -8 15 3 -2.65 4.14 8 -15 -2 -1.14 3.90 8 -15 -2 1.91 4.70 -8 15 2 -0.15 4.36 8 -15 -1 -1.48 3.85 8 -15 -1 10.26 4.71 -8 15 1 1.98 4.71 8 -15 0 -1.28 3.87 8 -15 0 3.52 4.31 -8 15 0 0.22 4.37 8 -15 1 -1.57 3.65 8 -15 2 1.25 3.82 8 -15 3 -2.08 3.87 8 -15 4 1.19 3.81 8 -15 5 -0.19 3.39 7 -15 -13 0.96 4.58 7 -15 -12 4.37 4.80 7 -15 -11 -1.02 4.60 7 -15 -10 -2.41 4.47 7 -15 -9 3.98 4.58 7 -15 -8 3.58 4.32 7 -15 -7 -3.88 4.09 7 -15 -6 -0.18 3.97 7 -15 -5 2.83 4.24 7 -15 -4 1.11 4.15 -7 15 4 1.74 4.12 7 -15 -3 -1.19 3.96 -7 15 3 -1.99 3.84 7 -15 -2 4.48 4.33 -7 15 2 -0.55 3.97 7 -15 -1 2.59 4.32 -7 15 1 1.50 4.14 7 -15 0 2.49 4.30 -7 15 0 1.54 4.15 7 -15 1 -4.06 3.62 7 -15 1 4.16 4.34 -7 15 -1 3.68 4.07 7 -15 2 -3.80 3.57 7 -15 2 1.07 4.19 7 -15 3 -2.93 3.75 7 -15 4 -0.75 3.70 7 -15 5 2.09 3.94 7 -15 6 -2.68 3.57 6 -15 -14 -1.76 4.87 6 -15 -13 -1.68 4.91 6 -15 -12 -3.83 4.57 6 -15 -11 2.36 4.53 6 -15 -10 1.11 4.40 6 -15 -9 5.93 4.57 6 -15 -8 5.11 4.21 6 -15 -7 24.90 4.80 6 -15 -6 5.53 4.13 6 -15 -5 34.95 5.14 6 -15 -4 2.87 3.93 -6 15 4 1.19 3.92 6 -15 -3 18.48 4.72 -6 15 3 11.93 4.38 6 -15 -2 -1.40 4.13 -6 15 2 -0.51 3.78 6 -15 -1 12.69 4.44 -6 15 1 5.79 4.11 6 -15 0 4.66 4.18 -6 15 0 2.74 4.09 6 -15 1 12.83 4.63 -6 15 -1 5.78 4.57 6 -15 2 2.75 4.31 -6 15 -2 6.75 4.20 6 -15 3 39.77 5.94 -6 15 -3 26.77 4.99 6 -15 4 0.71 3.69 6 -15 5 1.06 3.92 6 -15 6 0.84 3.94 6 -15 7 -0.55 3.66 6 -15 8 4.91 3.77 5 -15 -13 6.09 4.73 5 -15 -12 -3.17 4.26 5 -15 -11 4.16 4.45 5 -15 -10 0.44 4.44 5 -15 -9 4.85 4.21 5 -15 -8 3.90 4.14 5 -15 -7 9.54 4.25 5 -15 -6 1.43 3.93 5 -15 -5 5.52 3.95 5 -15 -4 4.24 4.07 5 -15 -3 1.20 4.09 -5 15 3 4.67 4.11 5 -15 -2 5.42 4.96 -5 15 2 -0.44 3.87 5 -15 -1 1.35 4.01 -5 15 1 1.83 3.82 5 -15 0 2.19 4.09 -5 15 0 -2.29 3.86 5 -15 1 -2.33 4.08 -5 15 -1 2.17 3.97 5 -15 2 7.47 4.37 -5 15 -2 1.08 4.07 5 -15 3 7.28 4.18 -5 15 -3 7.21 4.10 5 -15 4 -0.87 4.07 -5 15 -4 4.84 4.16 5 -15 7 0.48 4.03 5 -15 8 3.70 3.74 5 -15 9 0.25 3.96 4 -15 -13 1.37 4.90 4 -15 -12 2.10 4.41 4 -15 -11 -0.25 4.46 4 -15 -10 0.67 4.29 4 -15 -9 6.49 4.26 4 -15 -8 1.18 3.91 4 -15 -7 29.47 4.95 4 -15 -6 2.21 3.83 4 -15 -5 18.23 4.55 4 -15 -4 4.37 4.04 4 -15 -3 20.46 4.53 4 -15 -2 5.44 4.02 4 -15 -1 15.95 4.52 -4 15 1 20.47 4.40 4 -15 0 4.91 4.21 -4 15 0 11.46 4.12 4 -15 1 23.41 5.02 -4 15 -1 13.50 4.39 4 -15 2 1.23 3.94 -4 15 -2 -1.27 3.71 4 -15 3 15.61 4.78 -4 15 -3 7.07 4.43 4 -15 4 1.54 4.00 -4 15 -4 3.46 4.10 4 -15 5 27.02 5.28 -4 15 -5 26.19 4.94 -4 15 -6 -2.72 4.04 4 -15 10 0.34 4.29 3 -15 -12 0.57 4.39 3 -15 -11 10.80 4.79 3 -15 -10 2.92 4.62 3 -15 -9 4.54 4.29 3 -15 -8 7.04 4.11 3 -15 -7 3.28 3.86 3 -15 -6 -0.63 3.93 3 -15 -5 4.54 4.02 3 -15 -4 -0.07 3.77 3 -15 -3 6.63 4.05 3 -15 -2 0.45 3.89 3 -15 -1 8.61 3.97 3 -15 0 3.51 3.85 -3 15 0 -1.51 3.62 3 -15 1 -0.07 3.63 -3 15 -1 -0.11 3.70 3 -15 2 10.51 4.25 -3 15 -2 4.97 3.96 3 -15 3 -1.46 3.78 -3 15 -3 -2.29 3.70 3 -15 4 3.28 4.26 -3 15 -4 2.25 3.97 3 -15 5 3.55 4.19 -3 15 -5 3.83 4.14 3 -15 6 -3.36 4.18 -3 15 -6 -2.81 4.08 3 -15 7 4.61 4.13 -3 15 -7 2.16 4.05 2 -15 -11 1.71 4.52 2 -15 -10 -1.72 4.21 2 -15 -9 1.84 4.29 2 -15 -8 1.39 4.00 2 -15 -7 5.21 4.18 2 -15 -6 1.66 3.94 2 -15 -5 15.05 4.28 2 -15 -4 0.53 3.84 2 -15 -3 7.52 4.24 2 -15 -2 3.95 3.79 2 -15 -1 37.26 5.15 2 -15 0 5.61 3.98 2 -15 1 16.34 4.25 -2 15 -1 13.19 4.05 2 -15 2 0.12 3.71 -2 15 -2 4.26 3.62 2 -15 3 20.30 4.61 -2 15 -3 12.61 4.37 2 -15 4 4.58 4.05 -2 15 -4 1.46 4.01 2 -15 5 10.63 4.37 -2 15 -5 5.32 3.92 2 -15 6 0.22 4.11 -2 15 -6 1.08 3.87 2 -15 7 18.98 4.82 -2 15 -7 11.50 4.41 2 -15 8 2.05 4.45 -2 15 -8 -0.31 4.15 1 -15 -11 -1.79 4.27 1 -15 -10 1.99 4.36 1 -15 -9 2.88 4.51 1 -15 -8 -2.67 4.03 1 -15 -7 -3.17 4.03 1 -15 -6 9.82 4.98 1 -15 -5 -2.00 3.67 1 -15 -4 -1.95 3.84 1 -15 -3 10.72 4.17 1 -15 -2 1.58 3.56 1 -15 -1 1.87 3.56 1 -15 0 4.37 3.63 1 -15 1 1.21 3.61 1 -15 2 2.83 3.77 -1 15 -2 1.78 3.80 1 -15 3 2.13 3.85 -1 15 -3 0.64 3.64 1 -15 4 6.48 3.91 -1 15 -4 0.80 3.68 1 -15 5 -0.08 3.78 -1 15 -5 -2.22 3.70 1 -15 6 -2.89 4.05 -1 15 -6 4.68 3.93 1 -15 7 9.39 4.47 -1 15 -7 13.03 4.43 1 -15 8 3.84 4.22 -1 15 -8 0.88 4.31 1 -15 9 13.79 4.86 -1 15 -9 2.48 4.39 1 -15 10 5.95 4.99 0 -15 -10 2.17 4.40 0 -15 -9 12.62 4.87 0 -15 -8 6.12 4.42 0 -15 -7 5.50 4.05 0 -15 -6 1.83 3.97 0 -15 -5 8.84 4.04 0 -15 -4 10.94 4.05 0 -15 -3 5.21 3.76 0 -15 -2 -0.45 3.50 0 -15 -1 14.11 3.99 0 -15 0 -0.09 3.40 0 -15 1 17.01 4.29 0 -15 2 2.85 3.62 0 -15 3 5.17 3.87 0 15 -3 3.93 3.94 0 -15 4 21.84 4.59 0 15 -4 10.86 4.14 0 -15 5 16.56 4.52 0 15 -5 17.77 4.73 0 -15 6 2.86 4.03 0 15 -6 -1.83 3.94 0 -15 7 4.49 4.12 0 15 -7 2.76 4.03 0 -15 8 3.20 3.96 0 15 -8 1.87 4.20 0 -15 9 20.78 4.94 0 15 -9 8.18 4.38 0 -15 10 -5.17 4.44 0 15 -10 -0.92 4.30 0 -15 11 7.97 5.05 -1 -15 -9 6.96 4.43 -1 -15 -8 -2.43 4.10 -1 -15 -7 9.44 4.22 -1 -15 -6 0.41 3.80 -1 -15 -5 -0.95 3.91 -1 -15 -4 -0.35 3.80 -1 -15 -3 0.18 3.62 -1 -15 -2 0.99 3.45 -1 -15 -1 2.33 3.49 -1 -15 0 3.57 3.69 -1 -15 1 3.70 3.46 -1 -15 2 -1.89 3.52 -1 -15 3 -0.82 3.49 -1 -15 4 -0.60 3.50 -1 -15 5 1.30 3.87 1 15 -5 1.44 3.73 -1 -15 6 1.85 3.90 1 15 -6 -1.73 3.85 -1 -15 7 7.27 4.01 1 15 -7 2.67 3.85 -1 -15 8 2.37 4.18 1 15 -8 -2.52 3.96 -1 -15 9 10.52 4.66 1 15 -9 2.13 4.26 -1 -15 10 6.37 4.73 1 15 -10 -2.29 4.32 -1 -15 11 4.47 4.83 1 15 -11 1.25 4.46 -1 -15 12 -2.31 4.78 -2 -15 -8 0.30 4.13 -2 -15 -7 11.66 4.46 -2 -15 -6 -0.20 3.98 -2 -15 -5 6.60 4.09 -2 -15 -4 -4.60 3.68 -2 -15 -3 11.38 4.21 -2 -15 -2 3.75 3.71 -2 -15 -1 5.66 3.80 -2 -15 0 1.28 3.60 -2 -15 1 28.88 4.78 -2 -15 2 -0.43 3.57 -2 -15 3 11.87 3.96 -2 -15 4 -1.07 3.57 -2 -15 5 20.77 4.67 -2 -15 6 3.86 3.77 -2 -15 7 6.57 4.32 2 15 -7 5.85 4.02 -2 -15 8 0.87 4.10 2 15 -8 -0.93 3.79 -2 -15 9 -0.97 4.50 2 15 -9 -3.43 3.89 -2 -15 10 0.68 4.69 2 15 -10 0.80 4.17 -2 -15 11 5.89 4.82 2 15 -11 6.52 4.45 -2 -15 12 5.29 4.94 2 15 -12 4.14 4.52 -3 -15 -7 0.08 4.08 -3 -15 -6 -3.06 3.97 -3 -15 -5 3.50 4.16 -3 -15 -4 0.96 4.01 -3 -15 -3 -0.83 3.54 -3 -15 -2 9.09 4.09 -3 -15 -1 3.43 4.06 -3 -15 0 -1.37 3.67 -3 -15 1 8.62 4.01 -3 -15 2 -1.38 3.72 -3 -15 3 -0.52 3.83 -3 -15 4 -0.12 3.83 -3 -15 5 -3.18 3.75 -3 -15 6 1.55 4.09 -3 -15 7 18.32 5.25 -3 -15 8 4.42 4.54 3 15 -8 3.56 4.13 -3 -15 9 0.67 4.51 3 15 -9 0.55 4.12 -3 -15 10 7.17 4.61 3 15 -10 2.02 4.36 -3 -15 11 14.57 5.11 3 15 -11 3.56 4.25 -3 -15 12 -1.58 4.72 3 15 -12 4.00 4.36 -3 -15 13 7.91 5.19 3 15 -13 3.04 4.56 -4 -15 -6 4.17 4.24 -4 -15 -5 20.97 4.55 -4 -15 -4 -2.15 3.74 -4 -15 -3 10.82 4.59 -4 -15 -2 3.43 3.93 -4 -15 -1 19.06 4.27 -4 -15 0 5.66 3.99 -4 -15 1 12.61 4.43 -4 -15 2 -0.51 3.88 -4 -15 3 14.96 4.62 -4 -15 4 6.71 4.11 -4 -15 5 19.60 4.76 -4 -15 6 2.33 4.22 -4 -15 7 30.57 5.26 -4 -15 8 0.75 4.23 -4 -15 9 12.58 4.30 -4 -15 10 3.77 4.78 4 15 -10 0.47 4.19 -4 -15 11 1.52 4.87 4 15 -11 4.99 4.38 -4 -15 12 -2.18 4.99 4 15 -12 -2.30 4.33 -4 -15 13 -0.93 5.11 4 15 -13 -0.42 4.71 4 15 -14 2.35 4.74 -5 -15 -5 2.04 4.23 -5 -15 -4 0.79 4.18 -5 -15 -3 3.14 4.26 -5 -15 -2 2.37 4.23 -5 -15 -1 -2.45 3.85 -5 -15 0 1.33 4.05 -5 -15 1 -1.44 4.09 -5 -15 2 1.61 3.91 -5 -15 3 1.18 3.87 -5 -15 4 2.29 4.20 -5 -15 5 -2.39 4.23 -5 -15 6 -3.24 4.01 -5 -15 7 7.60 4.34 -5 -15 8 6.83 4.45 -5 -15 9 4.65 4.79 -5 -15 10 -0.50 4.45 -5 -15 11 5.43 4.90 -5 -15 12 -2.03 5.16 -5 -15 13 8.25 5.64 5 15 -13 2.49 4.45 -6 -15 -4 -1.07 4.20 -6 -15 -3 30.79 5.28 -6 -15 -2 5.24 4.29 -6 -15 -1 2.06 4.26 -6 -15 0 -2.25 3.93 -6 -15 1 4.05 4.11 -6 -15 2 -0.95 3.95 -6 -15 3 6.05 4.47 -6 -15 4 -3.69 4.31 -6 -15 5 21.62 5.04 -6 -15 6 5.59 4.31 -6 -15 7 20.32 5.04 -6 -15 8 7.50 4.81 -6 -15 9 11.89 4.82 -6 -15 10 0.68 4.61 -6 -15 11 2.25 4.96 -6 -15 12 -0.10 5.12 -7 -15 -2 1.94 4.25 -7 -15 -1 3.96 4.23 -7 -15 0 1.62 4.28 -7 -15 1 -1.92 4.05 -7 -15 2 3.54 4.21 -7 -15 3 0.90 4.15 -7 -15 4 -3.06 4.36 -7 -15 5 1.06 4.41 -7 -15 6 3.33 4.42 -7 -15 7 0.41 4.51 -7 -15 8 -3.59 4.46 -7 -15 9 5.12 4.81 -7 -15 10 4.08 4.86 -7 -15 11 2.77 5.18 -8 -15 -1 0.95 4.65 -8 -15 0 2.48 4.77 -8 -15 1 -1.96 4.29 -8 -15 2 -1.04 4.36 -8 -15 3 0.21 4.55 -8 -15 4 -0.93 4.39 -8 -15 5 1.96 4.42 -8 -15 6 3.74 4.77 -8 -15 7 15.65 5.12 -8 -15 8 -2.27 4.62 -8 -15 9 1.22 4.64 -8 -15 10 3.21 5.18 -9 -15 1 -0.31 4.64 -9 -15 2 -1.30 4.40 -9 -15 3 -3.67 4.40 -9 -15 4 2.13 4.87 -9 -15 5 2.59 4.65 -9 -15 6 -4.78 4.52 -9 -15 7 -1.40 4.62 -9 -15 8 2.54 5.07 -9 -15 9 2.09 5.28 -10 -15 2 4.00 4.77 -10 -15 3 -0.19 4.65 -10 -15 4 0.06 4.64 -10 -15 5 -1.23 4.61 -10 -15 6 1.75 4.98 -10 -15 7 3.48 5.12 -10 -15 8 -0.36 5.25 -11 -15 4 0.45 4.81 -11 -15 5 -3.46 4.73 -11 -15 6 -1.27 4.84 -11 -15 7 7.39 5.36 -12 -15 6 4.46 5.74 2 -16 -3 1.87 3.99 2 -16 -2 0.69 4.05 2 -16 -1 1.50 4.07 2 -16 0 2.98 4.06 1 -16 -3 4.32 4.19 1 -16 -2 2.94 4.16 1 -16 -1 6.20 4.12 1 -16 0 -1.14 3.97 1 -16 1 8.12 4.09 0 -16 -3 4.26 4.06 0 -16 -2 11.85 4.27 0 -16 -1 3.94 4.00 0 -16 0 -1.84 3.67 0 -16 1 -0.53 3.97 0 -16 2 4.36 3.99 0 -16 3 2.25 4.05 -1 -16 -2 0.92 3.98 -1 -16 -1 8.16 4.16 -1 -16 0 2.02 4.06 -1 -16 1 8.14 3.98 -1 -16 2 5.44 4.05 -1 -16 3 5.03 4.05 -1 -16 4 5.45 4.11 -2 -16 0 -2.52 3.81 -2 -16 1 9.14 4.49 -2 -16 2 0.42 4.10 -2 -16 3 1.04 4.26 -2 -16 4 3.98 4.17 -3 -16 1 2.73 4.12 -3 -16 2 0.19 4.41 -3 -16 3 11.40 4.89 -3 -16 4 6.22 4.87 -3 -16 5 10.28 5.16 -4 -16 2 4.30 4.48 -4 -16 3 -0.48 4.70 -4 -16 4 6.26 5.03 -4 -16 5 -2.61 4.52 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 64681 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_complex_2 _database_code_depnum_ccdc_archive 'CCDC 2254713' loop_ _audit_author_name _audit_author_address 'Guang Wu' ;UCSB United States of America ; _audit_update_record ; 2023-04-07 deposited with the CCDC. 2024-09-05 downloaded from the CCDC. ; _audit_creation_method SHELXL-2017/1 _shelx_SHELXL_version_number 2017/1 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H56 Fe N4' _chemical_formula_weight 696.77 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' N N 0.0061 0.0033 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.042(6) _cell_length_b 9.565(3) _cell_length_c 21.412(8) _cell_angle_alpha 90 _cell_angle_beta 121.565(5) _cell_angle_gamma 90 _cell_volume 4021(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2166 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 25.20 _exptl_crystal_description blocks _exptl_crystal_colour dark_brown _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.151 _exptl_crystal_F_000 1496 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max .7 _exptl_crystal_size_mid .5 _exptl_crystal_size_min .3 _exptl_absorpt_coefficient_mu 0.409 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6546 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details sadabs _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type Bruker_KAPPA_APEX_II _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13078 _diffrn_reflns_av_unetI/netI 0.0619 _diffrn_reflns_av_R_equivalents 0.0533 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.075 _diffrn_reflns_theta_max 26.484 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 4131 _reflns_number_gt 3054 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 4131 _refine_ls_number_parameters 228 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0701 _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.0603 _refine_ls_wR_factor_gt 0.0565 _refine_ls_goodness_of_fit_ref 1.381 _refine_ls_restrained_S_all 1.381 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 0.500000 0.12163(4) 0.750000 0.01387(11) Uani 1 2 d S T P . . N1 N 0.44982(7) 0.11035(15) 0.65397(9) 0.0143(4) Uani 1 1 d . . . . . N2 N 0.57440(7) 0.15453(15) 0.74622(8) 0.0152(4) Uani 1 1 d . . . . . C17 C 0.60120(9) 0.39602(19) 0.74018(10) 0.0143(4) Uani 1 1 d . . . . . C12 C 0.61414(9) 0.24051(19) 0.74334(10) 0.0138(5) Uani 1 1 d . . . . . C1 C 0.41336(9) 0.1075(2) 0.58545(11) 0.0140(4) Uani 1 1 d . . . . . C6 C 0.39438(9) 0.2433(2) 0.54422(11) 0.0157(5) Uani 1 1 d . . . . . C18 C 0.64991(10) 0.4916(2) 0.78724(11) 0.0200(5) Uani 1 1 d . . . . . H18 H 0.693934 0.459881 0.823786 0.024 Uiso 1 1 calc R U . . . C2 C 0.38762(9) -0.03363(19) 0.54384(11) 0.0162(5) Uani 1 1 d . . . . . C19 C 0.63476(10) 0.6330(2) 0.78128(11) 0.0233(5) Uani 1 1 d . . . . . H19 H 0.668460 0.697216 0.814062 0.028 Uiso 1 1 calc R U . . . C13 C 0.67392(9) 0.18429(19) 0.73689(11) 0.0163(5) Uani 1 1 d . . . . . C20 C 0.57170(10) 0.6813(2) 0.72862(12) 0.0241(5) Uani 1 1 d . . . . . H20 H 0.561770 0.778486 0.724584 0.029 Uiso 1 1 calc R U . . . C22 C 0.53727(10) 0.4452(2) 0.68744(12) 0.0237(5) Uani 1 1 d . . . . . H22 H 0.503122 0.381246 0.655134 0.028 Uiso 1 1 calc R U . . . C15 C 0.67829(10) 0.2680(2) 0.67866(11) 0.0248(5) Uani 1 1 d . . . . . H15A H 0.715141 0.230667 0.673440 0.037 Uiso 1 1 calc R U . . . H15B H 0.687493 0.366317 0.693521 0.037 Uiso 1 1 calc R U . . . H15C H 0.635028 0.260587 0.631701 0.037 Uiso 1 1 calc R U . . . C11 C 0.35768(9) 0.34049(19) 0.55791(11) 0.0218(5) Uani 1 1 d . . . . . H11 H 0.342995 0.317823 0.590682 0.026 Uiso 1 1 calc R U . . . C7 C 0.41564(10) 0.2787(2) 0.49652(11) 0.0237(5) Uani 1 1 d . . . . . H7 H 0.440409 0.212853 0.486253 0.028 Uiso 1 1 calc R U . . . C9 C 0.36399(10) 0.5045(2) 0.47738(12) 0.0278(6) Uani 1 1 d . . . . . H9 H 0.353498 0.593683 0.454440 0.033 Uiso 1 1 calc R U . . . C5 C 0.32447(9) -0.0121(2) 0.46778(11) 0.0257(5) Uani 1 1 d . . . . . H5A H 0.304993 -0.103163 0.445812 0.039 Uiso 1 1 calc R U . . . H5B H 0.337169 0.037982 0.436732 0.039 Uiso 1 1 calc R U . . . H5C H 0.290730 0.042714 0.471959 0.039 Uiso 1 1 calc R U . . . C4 C 0.44505(9) -0.1008(2) 0.53775(12) 0.0275(5) Uani 1 1 d . . . . . H4A H 0.486164 -0.108207 0.586656 0.041 Uiso 1 1 calc R U . . . H4B H 0.454642 -0.042783 0.506478 0.041 Uiso 1 1 calc R U . . . H4C H 0.430968 -0.194294 0.516248 0.041 Uiso 1 1 calc R U . . . C10 C 0.34224(10) 0.4703(2) 0.52423(12) 0.0273(6) Uani 1 1 d . . . . . H10 H 0.316606 0.535646 0.533510 0.033 Uiso 1 1 calc R U . . . C8 C 0.40110(10) 0.4093(2) 0.46368(12) 0.0306(6) Uani 1 1 d . . . . . H8 H 0.416614 0.433330 0.431791 0.037 Uiso 1 1 calc R U . . . C21 C 0.52278(11) 0.5872(2) 0.68149(12) 0.0299(6) Uani 1 1 d . . . . . H21 H 0.478982 0.619760 0.644824 0.036 Uiso 1 1 calc R U . . . C14 C 0.74141(9) 0.1933(2) 0.81112(11) 0.0274(6) Uani 1 1 d . . . . . H14A H 0.777928 0.151127 0.806844 0.041 Uiso 1 1 calc R U . . . H14B H 0.736988 0.143071 0.848309 0.041 Uiso 1 1 calc R U . . . H14C H 0.752313 0.291596 0.825534 0.041 Uiso 1 1 calc R U . . . C16 C 0.66052(10) 0.03027(19) 0.71353(12) 0.0280(6) Uani 1 1 d . . . . . H16A H 0.617018 0.022039 0.666889 0.042 Uiso 1 1 calc R U . . . H16B H 0.658690 -0.024498 0.751141 0.042 Uiso 1 1 calc R U . . . H16C H 0.697303 -0.005091 0.707644 0.042 Uiso 1 1 calc R U . . . C3 C 0.36968(10) -0.1288(2) 0.58867(11) 0.0290(5) Uani 1 1 d . . . . . H3A H 0.333091 -0.086058 0.592638 0.043 Uiso 1 1 calc R U . . . H3B H 0.409943 -0.141659 0.637796 0.043 Uiso 1 1 calc R U . . . H3C H 0.354515 -0.219816 0.564334 0.043 Uiso 1 1 calc R U . . . 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 0.0154(2) 0.0136(2) 0.0148(3) 0.000 0.0094(2) 0.000 N1 0.0148(8) 0.0125(9) 0.0183(10) 0.0002(8) 0.0107(8) 0.0003(8) N2 0.0146(9) 0.0165(10) 0.0146(10) 0.0003(7) 0.0078(8) 0.0013(7) C17 0.0168(10) 0.0173(12) 0.0150(12) 0.0012(10) 0.0128(10) 0.0006(10) C12 0.0136(11) 0.0165(12) 0.0096(12) -0.0004(9) 0.0049(10) 0.0007(9) C1 0.0123(10) 0.0175(12) 0.0163(12) -0.0004(10) 0.0103(10) -0.0004(9) C6 0.0140(11) 0.0162(12) 0.0132(12) 0.0000(9) 0.0047(10) -0.0029(9) C18 0.0153(11) 0.0214(13) 0.0231(14) -0.0035(10) 0.0099(11) -0.0013(10) C2 0.0178(11) 0.0157(12) 0.0170(13) -0.0026(9) 0.0104(11) -0.0002(9) C19 0.0220(12) 0.0205(13) 0.0309(14) -0.0095(11) 0.0163(11) -0.0074(11) C13 0.0173(11) 0.0164(11) 0.0194(13) -0.0012(10) 0.0126(11) 0.0011(9) C20 0.0326(13) 0.0127(12) 0.0336(15) 0.0001(10) 0.0219(13) 0.0007(10) C22 0.0235(12) 0.0167(13) 0.0244(14) -0.0030(10) 0.0081(11) -0.0020(10) C15 0.0258(12) 0.0294(14) 0.0278(14) 0.0004(11) 0.0200(12) -0.0002(10) C11 0.0270(12) 0.0187(13) 0.0252(14) 0.0017(10) 0.0174(11) -0.0016(10) C7 0.0319(13) 0.0228(13) 0.0243(14) 0.0010(11) 0.0201(12) -0.0011(10) C9 0.0349(14) 0.0159(13) 0.0235(14) 0.0043(11) 0.0090(12) -0.0045(11) C5 0.0260(13) 0.0246(13) 0.0230(14) -0.0069(11) 0.0105(12) -0.0045(10) C4 0.0291(12) 0.0231(13) 0.0354(15) -0.0042(11) 0.0205(12) 0.0014(11) C10 0.0295(13) 0.0176(13) 0.0317(15) 0.0022(11) 0.0139(12) 0.0018(10) C8 0.0398(14) 0.0320(16) 0.0239(14) 0.0032(11) 0.0193(13) -0.0097(12) C21 0.0274(13) 0.0207(14) 0.0308(15) 0.0029(11) 0.0078(12) 0.0037(11) C14 0.0210(12) 0.0304(14) 0.0302(15) 0.0012(11) 0.0130(12) 0.0057(10) C16 0.0303(13) 0.0214(13) 0.0436(16) -0.0035(11) 0.0271(13) 0.0028(10) C3 0.0431(14) 0.0198(13) 0.0304(14) -0.0071(12) 0.0236(12) -0.0130(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N1 1.7570(17) 2_656 ? Fe1 N1 1.7571(17) . ? Fe1 N2 1.7858(15) 2_656 ? Fe1 N2 1.7859(15) . ? N1 C1 1.253(2) . ? N2 C12 1.256(2) . ? C17 C22 1.388(2) . ? C17 C18 1.388(2) . ? C17 C12 1.512(2) . ? C12 C13 1.551(2) . ? C1 C6 1.501(3) . ? C1 C2 1.554(3) . ? C6 C7 1.386(3) . ? C6 C11 1.387(2) . ? C18 C19 1.386(2) . ? C18 H18 0.9500 . ? C2 C5 1.527(3) . ? C2 C3 1.529(3) . ? C2 C4 1.537(2) . ? C19 C20 1.372(3) . ? C19 H19 0.9500 . ? C13 C15 1.528(3) . ? C13 C16 1.534(2) . ? C13 C14 1.538(3) . ? C20 C21 1.382(3) . ? C20 H20 0.9500 . ? C22 C21 1.388(2) . ? C22 H22 0.9500 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C11 C10 1.385(3) . ? C11 H11 0.9500 . ? C7 C8 1.386(3) . ? C7 H7 0.9500 . ? C9 C10 1.375(3) . ? C9 C8 1.382(3) . ? C9 H9 0.9500 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C10 H10 0.9500 . ? C8 H8 0.9500 . ? C21 H21 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? 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 N1 Fe1 N1 172.96(10) 2_656 . ? N1 Fe1 N2 90.99(7) 2_656 2_656 ? N1 Fe1 N2 90.26(7) . 2_656 ? N1 Fe1 N2 90.26(7) 2_656 . ? N1 Fe1 N2 90.98(7) . . ? N2 Fe1 N2 159.70(10) 2_656 . ? C1 N1 Fe1 177.62(16) . . ? C12 N2 Fe1 149.24(14) . . ? C22 C17 C18 118.54(18) . . ? C22 C17 C12 118.09(17) . . ? C18 C17 C12 123.37(17) . . ? N2 C12 C17 120.97(16) . . ? N2 C12 C13 118.81(17) . . ? C17 C12 C13 120.05(16) . . ? N1 C1 C6 118.72(18) . . ? N1 C1 C2 120.74(18) . . ? C6 C1 C2 120.54(17) . . ? C7 C6 C11 118.78(18) . . ? C7 C6 C1 122.57(17) . . ? C11 C6 C1 118.53(18) . . ? C19 C18 C17 120.46(18) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C5 C2 C3 109.29(16) . . ? C5 C2 C4 110.37(17) . . ? C3 C2 C4 109.39(16) . . ? C5 C2 C1 111.04(16) . . ? C3 C2 C1 107.75(17) . . ? C4 C2 C1 108.95(15) . . ? C20 C19 C18 120.81(19) . . ? C20 C19 H19 119.6 . . ? C18 C19 H19 119.6 . . ? C15 C13 C16 108.96(17) . . ? C15 C13 C14 110.55(16) . . ? C16 C13 C14 108.24(15) . . ? C15 C13 C12 109.38(16) . . ? C16 C13 C12 108.99(15) . . ? C14 C13 C12 110.68(16) . . ? C19 C20 C21 119.26(19) . . ? C19 C20 H20 120.4 . . ? C21 C20 H20 120.4 . . ? C17 C22 C21 120.56(19) . . ? C17 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C10 C11 C6 120.6(2) . . ? C10 C11 H11 119.7 . . ? C6 C11 H11 119.7 . . ? C8 C7 C6 120.6(2) . . ? C8 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C10 C9 C8 120.0(2) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C9 C10 C11 120.1(2) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C9 C8 C7 119.9(2) . . ? C9 C8 H8 120.0 . . ? C7 C8 H8 120.0 . . ? C20 C21 C22 120.4(2) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? _refine_diff_density_max 0.540 _refine_diff_density_min -0.506 _refine_diff_density_rms 0.061 _shelx_res_file ; TITL PH5_13_finaldata_a.res in C2/c PH5_13_finaldata_a.res created by SHELXL-2017/1 at 13:49:53 on 07-Dec-2022 CELL 0.71073 23.0424 9.5651 21.4122 90.000 121.565 90.000 ZERR 4.000 0.0061 0.0025 0.0082 0.000 0.005 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C N Fe H UNIT 176 16 4 224 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 TEMP -172.730 WGHT 0.000000 FVAR 0.21161 FE1 3 0.500000 0.121632 0.750000 10.50000 0.01540 0.01359 = 0.01480 0.00000 0.00941 0.00000 N1 2 0.449817 0.110347 0.653974 11.00000 0.01481 0.01254 = 0.01833 0.00018 0.01069 0.00026 N2 2 0.574395 0.154528 0.746222 11.00000 0.01461 0.01654 = 0.01461 0.00032 0.00776 0.00135 C17 1 0.601200 0.396022 0.740179 11.00000 0.01683 0.01734 = 0.01504 0.00119 0.01282 0.00064 C12 1 0.614142 0.240506 0.743338 11.00000 0.01356 0.01652 = 0.00959 -0.00045 0.00489 0.00066 C1 1 0.413359 0.107509 0.585450 11.00000 0.01227 0.01754 = 0.01633 -0.00035 0.01035 -0.00043 C6 1 0.394379 0.243298 0.544218 11.00000 0.01401 0.01625 = 0.01318 0.00001 0.00468 -0.00287 C18 1 0.649908 0.491609 0.787238 11.00000 0.01529 0.02142 = 0.02307 -0.00348 0.00992 -0.00134 AFIX 43 H18 4 0.693934 0.459881 0.823786 11.00000 -1.20000 AFIX 0 C2 1 0.387617 -0.033631 0.543835 11.00000 0.01782 0.01566 = 0.01698 -0.00261 0.01043 -0.00019 C19 1 0.634758 0.632994 0.781275 11.00000 0.02199 0.02052 = 0.03092 -0.00947 0.01629 -0.00740 AFIX 43 H19 4 0.668460 0.697216 0.814062 11.00000 -1.20000 AFIX 0 C13 1 0.673924 0.184294 0.736889 11.00000 0.01728 0.01637 = 0.01939 -0.00122 0.01256 0.00114 C20 1 0.571700 0.681343 0.728616 11.00000 0.03263 0.01270 = 0.03358 0.00011 0.02187 0.00073 AFIX 43 H20 4 0.561770 0.778486 0.724584 11.00000 -1.20000 AFIX 0 C22 1 0.537266 0.445244 0.687443 11.00000 0.02345 0.01670 = 0.02438 -0.00303 0.00805 -0.00196 AFIX 43 H22 4 0.503122 0.381246 0.655134 11.00000 -1.20000 AFIX 0 C15 1 0.678288 0.267973 0.678664 11.00000 0.02580 0.02940 = 0.02779 0.00035 0.01997 -0.00015 AFIX 137 H15A 4 0.715141 0.230667 0.673440 11.00000 -1.50000 H15B 4 0.687493 0.366317 0.693521 11.00000 -1.50000 H15C 4 0.635028 0.260587 0.631701 11.00000 -1.50000 AFIX 0 C11 1 0.357677 0.340486 0.557907 11.00000 0.02702 0.01874 = 0.02515 0.00175 0.01738 -0.00163 AFIX 43 H11 4 0.342995 0.317823 0.590682 11.00000 -1.20000 AFIX 0 C7 1 0.415638 0.278721 0.496522 11.00000 0.03186 0.02278 = 0.02429 0.00097 0.02008 -0.00107 AFIX 43 H7 4 0.440409 0.212853 0.486253 11.00000 -1.20000 AFIX 0 C9 1 0.363987 0.504538 0.477382 11.00000 0.03491 0.01585 = 0.02346 0.00429 0.00896 -0.00448 AFIX 43 H9 4 0.353498 0.593683 0.454440 11.00000 -1.20000 AFIX 0 C5 1 0.324474 -0.012097 0.467775 11.00000 0.02603 0.02456 = 0.02302 -0.00688 0.01045 -0.00454 AFIX 137 H5A 4 0.304993 -0.103163 0.445812 11.00000 -1.50000 H5B 4 0.337169 0.037982 0.436732 11.00000 -1.50000 H5C 4 0.290730 0.042714 0.471959 11.00000 -1.50000 AFIX 0 C4 1 0.445050 -0.100814 0.537753 11.00000 0.02910 0.02306 = 0.03545 -0.00418 0.02049 0.00143 AFIX 137 H4A 4 0.486164 -0.108207 0.586656 11.00000 -1.50000 H4B 4 0.454642 -0.042783 0.506478 11.00000 -1.50000 H4C 4 0.430968 -0.194294 0.516248 11.00000 -1.50000 AFIX 0 C10 1 0.342242 0.470255 0.524232 11.00000 0.02945 0.01762 = 0.03166 0.00216 0.01389 0.00178 AFIX 43 H10 4 0.316606 0.535646 0.533510 11.00000 -1.20000 AFIX 0 C8 1 0.401095 0.409309 0.463679 11.00000 0.03979 0.03197 = 0.02390 0.00321 0.01925 -0.00972 AFIX 43 H8 4 0.416614 0.433330 0.431791 11.00000 -1.20000 AFIX 0 C21 1 0.522777 0.587172 0.681495 11.00000 0.02743 0.02071 = 0.03082 0.00291 0.00775 0.00372 AFIX 43 H21 4 0.478982 0.619760 0.644824 11.00000 -1.20000 AFIX 0 C14 1 0.741407 0.193342 0.811125 11.00000 0.02104 0.03043 = 0.03016 0.00116 0.01304 0.00572 AFIX 137 H14A 4 0.777928 0.151127 0.806844 11.00000 -1.50000 H14B 4 0.736988 0.143071 0.848309 11.00000 -1.50000 H14C 4 0.752313 0.291596 0.825534 11.00000 -1.50000 AFIX 0 C16 1 0.660524 0.030275 0.713531 11.00000 0.03026 0.02143 = 0.04361 -0.00354 0.02708 0.00283 AFIX 137 H16A 4 0.617018 0.022039 0.666889 11.00000 -1.50000 H16B 4 0.658690 -0.024498 0.751141 11.00000 -1.50000 H16C 4 0.697303 -0.005091 0.707644 11.00000 -1.50000 AFIX 0 C3 1 0.369682 -0.128835 0.588675 11.00000 0.04306 0.01975 = 0.03042 -0.00707 0.02362 -0.01296 AFIX 137 H3A 4 0.333091 -0.086058 0.592638 11.00000 -1.50000 H3B 4 0.409943 -0.141659 0.637796 11.00000 -1.50000 H3C 4 0.354515 -0.219816 0.564334 11.00000 -1.50000 AFIX 0 HKLF 4 REM PH5_13_finaldata_a.res in C2/c REM R1 = 0.0441 for 3054 Fo > 4sig(Fo) and 0.0701 for all 4131 data REM 228 parameters refined using 0 restraints END WGHT 0.0296 3.2427 REM Highest difference peak 0.540, deepest hole -0.506, 1-sigma level 0.061 Q1 1 0.4479 0.0812 0.6927 11.00000 0.05 0.33 Q2 1 0.5000 0.2440 0.7500 10.50000 0.05 0.31 Q3 1 0.4760 0.1645 0.6893 11.00000 0.05 0.29 Q4 1 0.4776 0.0632 0.6823 11.00000 0.05 0.29 Q5 1 0.6114 0.3249 0.7457 11.00000 0.05 0.29 Q6 1 0.6711 0.2211 0.7111 11.00000 0.05 0.27 Q7 1 0.4554 0.1808 0.7133 11.00000 0.05 0.27 Q8 1 0.4138 -0.0481 0.5389 11.00000 0.05 0.26 Q9 1 0.6687 0.1155 0.7311 11.00000 0.05 0.26 Q10 1 0.5782 0.4231 0.7028 11.00000 0.05 0.25 Q11 1 0.5734 0.2033 0.7054 11.00000 0.05 0.25 Q12 1 0.6296 0.4433 0.7582 11.00000 0.05 0.25 Q13 1 0.5712 0.4007 0.7396 11.00000 0.05 0.23 Q14 1 0.7054 0.2002 0.7774 11.00000 0.05 0.23 Q15 1 0.6411 0.5613 0.7804 11.00000 0.05 0.22 Q16 1 0.4099 0.2767 0.5265 11.00000 0.05 0.21 Q17 1 0.6355 0.2191 0.7303 11.00000 0.05 0.21 Q18 1 0.3607 0.2820 0.5286 11.00000 0.05 0.21 Q19 1 0.4209 0.0919 0.6307 11.00000 0.05 0.21 Q20 1 0.5553 0.6569 0.6881 11.00000 0.05 0.21 ; _shelx_res_checksum 65654 _shelx_hkl_file ; -2 0 2 1650.53 26.70 -2 0 2 1617.24 26.00 -2 0 2 1608.54 26.70 2 0 -2 1606.54 26.70 2 0 -2 1625.14 26.00 2 0 -2 1621.34 26.60 4 0 -4 3132.29 51.09 4 0 -4 2985.50 49.30 -4 0 4 3114.99 50.79 6 0 -6 598.54 15.80 -6 0 6 575.54 15.20 6 0 -6 570.94 14.00 8 0 -8 13.50 3.90 -8 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2.40 -1 -5 -1 2.50 2.00 -1 5 3 108.39 8.40 1 5 -3 127.29 9.80 1 -5 -3 108.59 6.30 1 -5 -3 115.49 4.90 1 -5 -3 107.59 5.10 -1 -5 3 114.19 5.90 -3 5 5 25.40 5.30 3 5 -5 39.40 6.80 3 5 -5 29.20 4.30 -3 -5 5 37.80 3.80 3 -5 -5 37.10 4.80 3 -5 -5 36.20 3.70 -5 5 7 229.78 12.60 5 5 -7 261.77 11.40 5 -5 -7 240.18 9.30 -5 -5 7 247.48 8.30 5 -5 -7 250.37 11.20 7 5 -9 3.60 3.10 -7 5 9 1.40 3.40 -7 -5 9 0.30 2.10 7 -5 -9 1.70 3.50 7 -5 -9 3.10 2.90 9 5 -11 16.20 4.70 -9 5 11 8.30 4.40 9 -5 -11 0.20 3.70 -9 -5 11 6.30 3.00 9 -5 -11 11.20 4.10 11 5 -13 106.29 10.90 -11 5 13 98.69 11.10 11 -5 -13 105.79 10.00 11 -5 -13 119.69 11.70 -11 -5 13 115.39 7.80 -13 5 15 255.67 16.50 13 5 -15 267.17 16.10 13 -5 -15 300.47 15.80 15 5 -17 49.70 9.40 -15 5 17 33.00 8.20 15 -5 -17 40.60 8.70 -17 5 19 40.10 9.10 17 5 -19 39.40 9.30 17 -5 -19 37.90 9.30 19 5 -21 4.00 6.60 -19 5 21 -1.50 5.10 19 -5 -21 7.90 7.20 -22 6 20 4.80 6.70 22 6 -20 -2.00 6.50 22 -6 -20 16.20 8.80 -20 6 18 19.60 8.20 20 6 -18 23.80 8.20 20 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4.40 4 6 -6 13.10 3.60 4 -6 -6 7.30 3.60 4 -6 -6 6.00 2.60 -4 -6 6 1.70 2.10 6 6 -8 3.10 4.50 6 6 -8 9.10 3.80 -6 6 8 8.80 4.60 6 -6 -8 5.90 3.10 6 -6 -8 14.90 4.60 -6 -6 8 3.70 2.30 -8 6 10 299.17 16.30 8 6 -10 264.07 13.50 8 -6 -10 287.27 12.30 8 -6 -10 270.27 14.10 -8 -6 10 299.37 10.40 -10 6 12 27.80 7.00 10 6 -12 21.70 5.60 10 -6 -12 34.50 7.00 10 -6 -12 45.90 7.00 -12 6 14 98.79 12.60 12 6 -14 114.49 11.80 12 -6 -14 100.29 10.50 12 -6 -14 97.29 11.50 -14 6 16 -3.10 4.40 14 6 -16 7.50 5.40 14 -6 -16 -1.10 4.90 -16 6 18 12.10 6.30 16 6 -18 12.50 6.80 -18 6 20 21.70 8.90 18 6 -20 29.10 8.70 -19 7 17 88.69 14.10 19 7 -17 69.49 11.40 19 -7 -17 76.89 13.00 17 7 -15 53.09 9.40 -17 7 15 54.69 10.50 17 -7 -15 78.69 12.00 15 7 -13 24.90 7.00 -15 7 13 5.90 5.50 15 -7 -13 8.70 6.20 15 -7 -13 23.60 8.20 -13 7 11 140.49 14.80 13 7 -11 160.88 12.20 13 -7 -11 152.88 14.30 13 -7 -11 157.68 12.80 11 7 -9 66.69 8.00 -11 7 9 63.29 10.20 11 -7 -9 100.99 11.10 11 -7 -9 79.19 9.00 -9 7 7 8.10 5.20 9 7 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3.90 7.00 19 -1 -22 -0.10 6.20 -21 1 24 31.90 8.80 21 1 -24 19.70 9.00 21 -1 -24 41.80 10.90 24 2 -21 47.40 11.10 -24 2 21 43.10 10.80 24 -2 -21 60.99 12.40 22 2 -19 120.79 15.80 -22 2 19 110.79 13.80 22 -2 -19 109.99 14.70 20 2 -17 67.29 10.80 -20 2 17 55.09 10.00 20 -2 -17 50.49 10.20 20 -2 -17 67.39 10.20 18 2 -15 7.90 5.50 -18 2 15 -0.60 4.00 18 -2 -15 -4.70 4.60 18 -2 -15 3.90 4.60 -16 2 13 13.50 5.30 16 2 -13 23.20 6.20 16 -2 -13 13.90 5.30 16 -2 -13 16.70 6.10 14 2 -11 82.79 9.20 -14 2 11 84.89 9.70 14 -2 -11 67.79 8.10 14 -2 -11 89.79 9.60 12 2 -9 184.08 10.90 12 2 -9 169.68 7.90 -12 2 9 164.98 10.40 12 -2 -9 193.98 11.40 12 -2 -9 179.28 10.30 -10 2 7 16.10 3.90 10 2 -7 20.10 3.00 10 2 -7 18.10 4.20 10 -2 -7 15.40 4.10 10 -2 -7 14.90 4.10 8 2 -5 169.28 5.80 8 2 -5 154.68 8.20 -8 2 5 165.38 8.80 8 -2 -5 152.48 8.30 8 -2 -5 165.48 8.80 -6 2 3 1449.65 29.90 6 2 -3 1494.35 28.40 6 2 -3 1466.15 24.10 6 -2 -3 1471.05 29.20 6 -2 -3 1448.85 28.90 -6 -2 3 1488.65 24.30 -4 2 1 609.64 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13.80 4.50 7 3 -14 23.40 5.50 7 -3 -14 17.00 4.40 -9 3 16 28.50 6.20 9 3 -16 20.60 6.00 9 -3 -16 27.00 6.00 11 3 -18 36.50 8.00 -11 3 18 26.30 6.50 11 -3 -18 32.80 7.20 -13 3 20 9.20 5.60 13 3 -20 18.00 7.30 13 -3 -20 13.40 6.10 -15 3 22 38.10 8.80 15 3 -22 20.30 7.80 15 -3 -22 26.30 8.10 17 3 -24 -2.30 6.40 -17 3 24 -5.00 5.00 17 -3 -24 9.00 7.10 -26 4 19 -5.10 6.80 -24 4 17 22.30 9.00 24 4 -17 7.40 7.10 24 -4 -17 12.70 7.40 24 -4 -17 8.80 7.70 -22 4 15 2.80 5.40 22 4 -15 5.50 6.50 22 -4 -15 -4.00 6.00 22 -4 -15 -3.70 5.00 20 4 -13 6.60 5.40 -20 4 13 4.80 5.10 20 -4 -13 5.20 5.90 20 -4 -13 -1.50 5.20 -18 4 11 30.70 7.70 18 4 -11 34.90 7.50 18 -4 -11 42.10 8.70 18 -4 -11 35.70 8.00 -16 4 9 1.40 4.10 16 4 -9 3.40 4.40 16 -4 -9 5.20 4.50 16 -4 -9 0.70 4.80 14 4 -7 0.40 3.20 -14 4 7 4.20 4.00 14 4 -7 -0.30 2.00 14 -4 -7 1.50 4.10 14 -4 -7 2.40 4.00 -12 4 5 4.90 3.80 12 4 -5 -1.90 1.60 12 4 -5 -1.50 2.60 12 -4 -5 -0.50 3.40 12 -4 -5 -4.70 3.30 -10 4 3 -0.50 3.20 10 4 -3 2.30 2.50 10 -4 -3 1.20 3.50 10 -4 -3 -0.80 3.30 -8 4 1 21.30 4.80 8 4 -1 19.30 3.20 8 -4 -1 18.70 4.70 6 4 1 121.59 5.00 6 4 1 122.49 5.10 -6 4 -1 117.19 9.00 6 4 1 122.79 7.60 6 -4 1 120.49 8.10 4 4 3 6.60 2.80 -4 4 -3 6.80 3.80 4 -4 3 2.00 3.00 2 4 5 -2.40 2.00 -2 4 -5 -5.90 2.60 2 -4 5 -0.90 2.70 0 4 -7 32.60 5.20 0 4 7 30.70 4.50 0 4 -7 22.20 5.40 0 -4 7 23.60 4.60 2 4 -9 24.50 5.00 -2 4 9 35.50 5.30 -2 -4 9 33.80 5.20 2 -4 -9 26.30 3.10 -4 4 11 4.00 3.10 4 4 -11 -1.10 2.80 -4 -4 11 2.20 2.80 4 -4 -11 0.50 2.00 6 4 -13 2.70 3.60 -6 4 13 1.50 3.20 -6 -4 13 0.80 3.30 6 -4 -13 3.20 2.90 -8 4 15 1.10 3.60 8 4 -15 1.70 3.50 -8 -4 15 1.80 3.80 8 -4 -15 6.10 3.50 -10 4 17 2.20 4.50 10 4 -17 6.60 5.10 -10 -4 17 0.60 3.90 10 -4 -17 -1.20 3.60 -12 4 19 16.70 6.20 12 4 -19 17.50 6.20 12 -4 -19 29.90 7.30 14 4 -21 48.20 9.20 -14 4 21 36.10 8.40 14 -4 -21 38.10 8.90 -16 4 23 24.40 8.00 16 4 -23 24.60 8.30 16 -4 -23 36.90 9.40 25 5 -18 10.10 8.30 -25 5 18 5.60 7.20 25 -5 -18 8.60 8.80 25 -5 -18 0.90 8.30 -23 5 16 117.69 15.10 23 5 -16 132.49 16.10 23 -5 -16 123.39 16.10 23 -5 -16 131.99 15.90 -21 5 14 30.60 8.50 21 5 -14 16.10 6.80 21 -5 -14 27.70 8.80 21 -5 -14 24.00 8.30 -19 5 12 -1.40 4.60 19 5 -12 -1.80 5.30 19 -5 -12 -13.90 4.30 19 -5 -12 5.50 6.00 17 5 -10 5.90 4.80 -17 5 10 2.40 4.30 17 -5 -10 -3.80 4.60 17 -5 -10 -6.00 4.70 -15 5 8 240.88 15.60 15 5 -8 221.98 13.00 15 -5 -8 205.38 14.20 15 -5 -8 223.88 14.20 -13 5 6 384.46 18.90 13 5 -6 390.96 15.40 13 -5 -6 401.86 17.70 13 -5 -6 389.06 17.90 -11 5 4 107.29 11.60 11 5 -4 97.49 7.30 11 -5 -4 102.39 10.30 11 -5 -4 81.79 9.00 9 5 -2 55.59 7.50 9 5 -2 55.89 5.20 -9 5 2 59.19 8.30 9 -5 -2 68.89 8.40 9 -5 -2 62.49 7.70 7 5 0 49.90 6.60 7 5 0 37.60 3.60 -7 5 0 39.70 7.10 7 -5 0 34.00 5.80 5 5 2 101.59 5.10 -5 5 -2 90.69 10.00 5 5 2 97.09 7.80 5 -5 2 97.89 8.60 3 5 4 263.47 11.70 -3 5 -4 238.58 13.60 3 -5 4 264.07 11.40 1 5 6 2.70 2.90 -1 5 -6 -3.70 2.90 1 -5 6 -0.70 2.90 1 5 -8 161.48 9.90 1 5 -8 210.18 13.10 -1 5 8 191.78 10.40 -1 -5 8 163.28 9.30 3 5 -10 186.08 13.10 3 5 -10 165.58 10.60 -3 5 10 200.28 11.40 3 -5 -10 176.28 6.80 -3 -5 10 208.38 10.50 5 5 -12 2.50 3.30 -5 5 12 6.30 4.00 5 -5 -12 3.40 2.60 -5 -5 12 7.40 3.90 -7 5 14 76.79 9.30 7 5 -14 75.49 9.30 -7 -5 14 100.29 9.40 7 -5 -14 80.69 7.50 -9 5 16 126.49 12.20 9 5 -16 111.59 11.50 -9 -5 16 126.39 10.10 9 -5 -16 116.09 10.10 11 5 -18 104.39 12.00 -11 5 18 108.69 12.40 -11 -5 18 117.99 11.40 -13 5 20 83.79 11.60 13 5 -20 87.19 12.60 -15 5 22 -7.90 5.20 15 5 -22 4.60 6.10 17 5 -24 1.90 6.50 -17 5 24 4.20 6.70 24 6 -17 98.19 14.30 24 -6 -17 72.09 13.90 22 6 -15 8.60 6.80 -22 6 15 10.60 7.70 22 -6 -15 6.10 7.70 22 -6 -15 12.40 8.30 -20 6 13 -2.00 5.00 20 6 -13 -4.50 5.20 20 -6 -13 3.70 6.60 20 -6 -13 13.10 7.40 -18 6 11 219.48 17.20 18 6 -11 188.68 14.10 18 -6 -11 204.68 16.50 18 -6 -11 229.18 16.30 -16 6 9 187.98 15.60 16 6 -9 195.18 12.90 16 -6 -9 213.98 15.10 16 -6 -9 178.08 15.50 14 6 -7 338.17 15.20 -14 6 7 357.96 19.70 14 -6 -7 357.86 18.20 14 -6 -7 378.26 18.60 12 6 -5 61.99 6.90 -12 6 5 68.69 9.70 12 -6 -5 74.69 9.60 12 -6 -5 73.89 9.70 10 6 -3 21.80 5.80 -10 6 3 22.90 6.60 10 6 -3 29.10 4.50 10 -6 -3 26.90 6.30 10 -6 -3 29.80 6.40 8 6 -1 20.80 5.70 -8 6 1 16.50 5.50 8 6 -1 21.50 3.30 8 -6 -1 26.40 6.00 6 6 1 204.08 11.90 -6 6 -1 191.38 13.20 6 -6 1 198.48 11.20 4 6 3 148.39 10.30 -4 6 -3 133.39 11.40 4 -6 3 157.78 9.80 2 6 5 11.90 4.20 -2 6 -5 0.10 3.50 2 -6 5 11.40 4.00 0 6 -7 2.30 4.30 0 6 7 3.60 3.50 0 -6 7 6.30 3.30 -2 6 9 262.07 13.70 2 6 -9 273.97 16.50 2 6 -9 269.57 13.30 -2 -6 9 275.87 12.00 4 6 -11 116.69 13.10 4 6 -11 118.79 9.80 -4 6 11 119.99 10.20 -4 -6 11 119.89 8.60 -6 6 13 317.77 16.40 6 6 -13 300.97 15.70 -6 -6 13 294.37 13.50 8 6 -15 69.79 10.30 -8 6 15 70.09 9.70 -8 -6 15 78.39 8.60 -10 6 17 59.69 9.90 10 6 -17 77.49 11.30 12 6 -19 183.88 16.70 -12 6 19 167.68 16.40 14 6 -21 61.59 11.10 -14 6 21 83.59 12.60 -16 6 23 -6.50 6.00 -21 7 14 0.60 5.80 21 7 -14 6.00 6.80 21 -7 -14 -0.20 7.20 21 -7 -14 1.60 7.40 19 7 -12 5.30 6.00 -19 7 12 9.40 6.40 19 -7 -12 3.70 6.70 19 -7 -12 5.10 6.90 17 7 -10 57.49 8.80 -17 7 10 60.89 10.50 17 -7 -10 69.79 11.10 17 -7 -10 67.99 11.20 -15 7 8 0.10 5.80 15 7 -8 14.60 5.30 15 -7 -8 7.60 6.00 15 -7 -8 13.80 6.70 -13 7 6 33.10 8.40 13 7 -6 36.30 8.40 13 7 -6 39.50 6.80 13 -7 -6 25.30 7.20 13 -7 -6 22.70 7.20 11 7 -4 196.58 14.20 -11 7 4 190.68 14.90 11 -7 -4 175.48 13.00 11 -7 -4 186.88 13.50 -9 7 2 -0.60 4.00 9 7 -2 -0.20 4.40 9 -7 -2 -3.80 3.80 9 -7 -2 -1.80 4.50 7 7 0 30.00 6.70 -7 7 0 10.80 5.70 7 -7 0 13.40 5.10 -5 7 -2 64.09 10.40 5 7 2 53.99 8.20 5 -7 2 76.09 8.40 3 7 4 158.68 11.60 -3 7 -4 143.19 14.60 3 -7 4 123.49 9.40 1 7 6 174.68 12.10 -1 7 -6 162.18 13.50 1 -7 6 148.59 9.70 -1 7 8 28.10 6.20 1 7 -8 54.49 9.80 -1 -7 8 40.50 6.30 3 7 -10 8.20 4.30 3 7 -10 0.30 5.00 -3 7 10 4.20 4.50 -3 -7 10 5.70 3.90 -5 7 12 55.59 9.00 5 7 -12 58.69 8.30 5 7 -12 47.90 9.80 7 7 -14 54.99 8.50 -7 7 14 53.99 9.50 7 7 -14 47.20 9.80 -9 7 16 1.60 4.40 9 7 -16 -1.50 4.40 11 7 -18 2.30 5.50 -11 7 18 -0.10 5.20 13 7 -20 4.90 6.10 -13 7 20 5.90 6.50 -20 8 13 0.70 6.60 20 -8 -13 -9.20 7.00 -18 8 11 0.10 5.90 18 -8 -11 8.50 7.10 18 -8 -11 -0.50 7.00 16 8 -9 2.80 6.50 -16 8 9 7.00 6.80 16 -8 -9 14.40 7.70 16 -8 -9 -1.30 6.00 14 8 -7 38.00 9.50 -14 8 7 64.29 11.70 14 -8 -7 45.10 9.20 14 -8 -7 40.50 8.80 -12 8 5 11.90 6.70 12 8 -5 -3.80 4.50 12 -8 -5 1.60 5.20 12 -8 -5 -0.80 4.80 -10 8 3 81.89 12.30 10 8 -3 63.59 10.30 10 -8 -3 68.49 9.70 10 -8 -3 82.29 10.00 -8 8 1 78.79 11.20 8 8 -1 110.69 12.60 8 -8 -1 126.19 11.90 6 8 1 78.99 10.50 -6 8 -1 38.80 8.80 6 -8 1 62.79 8.50 4 8 3 87.79 11.40 -4 8 -3 82.49 11.90 4 -8 3 88.59 9.30 2 8 5 7.00 5.10 -2 8 -5 25.30 7.70 2 -8 5 30.80 6.10 0 8 7 77.19 10.50 0 8 -7 82.69 12.20 0 -8 7 68.99 7.80 -2 8 9 34.30 7.80 2 8 -9 22.20 8.20 -4 8 11 27.10 7.20 4 8 -11 46.30 7.70 4 8 -11 22.50 8.20 6 8 -13 79.49 13.70 6 8 -13 79.89 10.70 -6 8 13 95.19 12.40 8 8 -15 39.60 10.80 -8 8 15 27.10 8.10 8 8 -15 41.80 8.20 -10 8 17 11.30 6.90 10 8 -17 4.60 5.30 10 8 -17 9.90 7.90 12 8 -19 -0.50 5.40 -12 8 19 -6.70 5.60 17 9 -10 13.70 8.60 -17 9 10 17.50 9.40 17 -9 -10 21.80 8.60 -15 9 8 35.10 10.30 15 9 -8 60.19 11.80 15 -9 -8 49.30 10.00 -13 9 6 101.39 15.00 13 9 -6 84.29 12.80 13 -9 -6 125.29 13.70 11 9 -4 58.29 10.80 -11 9 4 51.59 10.90 11 -9 -4 46.00 14.10 11 -9 -4 55.49 9.70 9 9 -2 80.19 11.50 -9 9 2 80.59 12.90 9 -9 -2 102.29 11.70 9 -9 -2 95.89 11.40 7 9 0 13.70 6.80 -7 9 0 15.00 7.60 7 -9 0 13.80 5.60 5 9 2 14.30 6.40 -5 9 -2 14.10 7.70 5 -9 2 10.90 5.40 -3 9 -4 224.48 18.50 3 9 4 243.38 16.70 1 9 6 50.99 9.50 -1 9 -6 63.19 12.30 1 9 -8 1.80 6.00 -1 9 8 14.00 6.60 -3 9 10 14.70 6.60 3 9 -10 26.60 9.20 5 9 -12 58.49 12.10 -5 9 12 45.70 9.60 7 9 -14 56.19 9.50 -7 9 14 43.70 9.70 7 9 -14 35.90 10.70 9 9 -16 47.40 12.50 -9 9 16 70.59 12.20 9 9 -16 56.59 9.80 14 10 -7 44.60 11.20 -14 10 7 36.60 11.00 14 -10 -7 37.10 9.70 -12 10 5 51.69 12.20 12 10 -5 66.19 12.40 12 -10 -5 73.89 11.40 -10 10 3 7.40 7.30 10 10 -3 5.90 6.60 10 -10 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3 206.18 11.30 11 3 -3 228.48 10.60 11 -3 -3 209.38 11.50 11 -3 -3 228.88 12.30 9 3 -1 17.80 3.60 -9 3 1 23.30 4.70 9 3 -1 20.30 2.90 9 -3 -1 26.30 5.10 7 3 1 46.10 4.30 7 3 1 50.99 4.80 -7 3 -1 43.30 5.70 7 3 1 43.40 4.00 7 -3 1 48.00 6.20 -5 3 -3 15.90 4.20 5 3 3 12.10 2.30 5 3 3 18.80 3.40 5 3 3 17.80 2.80 5 -3 3 19.40 4.20 3 3 5 387.86 10.70 -3 3 -5 399.56 14.40 3 3 5 402.86 9.10 3 -3 5 395.66 13.80 -1 3 -7 713.93 19.40 -1 3 -7 707.43 20.60 1 3 7 695.03 16.60 1 -3 7 666.73 19.00 1 3 -9 5.20 2.90 -1 3 9 -0.90 2.00 -1 -3 9 2.60 2.90 1 -3 -9 1.50 1.90 3 3 -11 121.49 9.10 -3 3 11 130.19 7.90 3 -3 -11 118.69 7.00 -3 -3 11 123.09 8.70 -5 3 13 52.09 6.60 5 3 -13 54.49 7.40 5 -3 -13 45.00 5.90 -5 -3 13 54.19 7.10 -7 3 15 197.78 11.70 7 3 -15 189.98 12.70 7 -3 -15 198.58 11.20 9 3 -17 318.37 17.20 -9 3 17 345.37 16.80 9 -3 -17 318.47 15.40 -11 3 19 109.39 11.80 11 3 -19 78.39 10.40 11 -3 -19 101.09 10.90 13 3 -21 -5.00 4.40 -13 3 21 -4.90 4.20 13 -3 -21 -3.50 4.40 15 3 -23 -5.20 5.60 -15 3 23 -0.90 5.00 15 -3 -23 -3.20 5.20 -17 3 25 1.20 5.90 17 3 -25 -2.60 6.50 17 -3 -25 3.60 6.50 -26 4 18 -5.70 6.00 26 4 -18 -1.70 7.10 26 -4 -18 -2.50 7.60 26 -4 -18 8.10 8.10 24 4 -16 -8.10 6.10 -24 4 16 -1.30 5.90 24 -4 -16 3.10 6.50 24 -4 -16 -5.70 6.40 22 4 -14 4.20 6.20 -22 4 14 0.30 5.60 22 -4 -14 -5.90 4.70 22 -4 -14 -1.60 6.60 -20 4 12 175.48 16.90 20 4 -12 126.79 13.70 20 -4 -12 137.49 13.60 20 -4 -12 158.98 15.80 18 4 -10 158.58 12.90 -18 4 10 174.18 13.90 18 -4 -10 160.78 14.40 18 -4 -10 145.19 14.20 -16 4 8 211.88 14.20 16 4 -8 198.78 12.80 16 -4 -8 180.98 13.00 16 -4 -8 201.58 14.40 -14 4 6 125.49 10.80 14 4 -6 114.89 5.70 14 4 -6 146.49 10.00 14 -4 -6 117.69 11.60 14 -4 -6 126.49 11.10 12 4 -4 440.86 15.50 12 4 -4 418.06 10.20 -12 4 4 418.76 18.00 12 -4 -4 434.96 17.20 12 -4 -4 435.86 17.90 10 4 -2 246.98 7.00 10 4 -2 261.97 10.60 -10 4 2 240.98 13.00 10 -4 -2 266.17 13.20 10 -4 -2 273.67 13.00 8 4 0 79.99 5.30 -8 4 0 76.29 8.10 8 4 0 78.29 4.30 8 4 0 77.69 6.70 8 -4 0 109.39 9.40 -6 4 -2 16.40 4.70 6 4 2 15.30 2.80 6 4 2 13.30 3.20 6 4 2 15.30 2.30 6 -4 2 26.50 4.90 -4 4 -4 507.75 18.10 4 4 4 503.45 14.40 4 -4 4 508.25 16.20 2 4 6 155.08 7.80 -2 4 -6 151.18 10.20 2 -4 6 154.68 9.00 0 4 8 151.38 5.60 0 4 8 164.48 8.50 0 4 -8 163.68 10.80 0 4 -8 161.28 9.70 0 -4 8 162.48 9.20 2 4 -10 160.58 10.30 -2 4 10 157.38 9.10 -2 -4 10 148.19 9.30 2 -4 -10 164.48 6.90 -4 4 12 47.80 6.40 4 4 -12 52.79 7.30 -4 -4 12 40.60 6.10 4 -4 -12 44.40 5.10 6 4 -14 -0.90 3.30 -6 4 14 0.60 3.20 6 -4 -14 3.10 3.20 -6 -4 14 2.10 3.50 8 4 -16 300.17 16.30 -8 4 16 278.77 14.90 -8 -4 16 268.67 14.40 8 -4 -16 302.47 13.80 10 4 -18 296.07 17.40 -10 4 18 266.07 15.60 10 -4 -18 284.37 15.10 -10 -4 18 252.47 14.80 12 4 -20 49.30 9.40 -12 4 20 57.49 9.90 12 -4 -20 39.50 7.60 14 4 -22 -4.60 4.60 -14 4 22 -1.00 4.90 14 -4 -22 -2.20 5.60 -16 4 24 15.80 7.30 16 4 -24 -5.80 5.30 -25 5 17 10.40 7.70 25 5 -17 -6.30 7.00 25 -5 -17 5.30 7.80 25 -5 -17 -9.30 6.80 -23 5 15 0.40 5.70 23 5 -15 17.70 8.10 23 -5 -15 6.30 7.30 23 -5 -15 10.50 7.50 -21 5 13 143.79 16.60 21 5 -13 112.89 13.40 21 -5 -13 109.19 13.90 21 -5 -13 114.89 13.80 -19 5 11 60.89 9.90 19 5 -11 68.19 10.10 19 -5 -11 61.99 10.60 19 -5 -11 40.80 9.20 -17 5 9 1.70 4.40 17 5 -9 -1.20 4.10 17 -5 -9 7.40 5.20 17 -5 -9 5.30 5.40 -15 5 7 37.10 8.10 15 5 -7 26.00 5.70 15 -5 -7 46.30 8.40 15 -5 -7 39.90 7.80 13 5 -5 105.39 8.50 -13 5 5 97.89 11.40 13 -5 -5 106.09 11.00 13 -5 -5 76.69 9.60 -11 5 3 77.19 9.50 11 5 -3 82.49 6.80 11 -5 -3 80.19 8.80 11 -5 -3 94.69 10.10 9 5 -1 100.19 6.10 9 5 -1 86.49 8.50 -9 5 1 88.69 10.20 9 -5 -1 101.69 9.80 7 5 1 44.10 3.60 7 5 1 43.40 3.60 7 5 1 33.50 5.50 -7 5 -1 40.30 6.90 7 -5 1 36.60 6.10 5 5 3 21.30 3.40 5 5 3 29.80 4.90 -5 5 -3 21.00 5.50 5 -5 3 27.50 5.30 -3 5 -5 65.99 8.30 3 5 5 81.79 7.00 3 -5 5 88.99 7.90 -1 5 -7 60.39 8.50 1 5 7 58.69 6.70 1 -5 7 75.69 7.50 -1 5 9 33.00 5.60 1 5 -9 37.00 7.10 1 5 -9 33.80 6.00 -1 -5 9 39.80 5.90 -3 5 11 14.40 4.40 3 5 -11 10.80 4.00 3 -5 -11 10.40 2.60 -3 -5 11 16.10 4.50 -5 5 13 21.30 5.50 5 5 -13 17.60 5.40 5 -5 -13 19.90 4.00 -5 -5 13 36.40 6.20 -7 5 15 106.89 11.20 7 5 -15 101.89 10.70 -7 -5 15 127.69 11.10 7 -5 -15 113.59 9.30 -9 5 17 88.99 10.80 9 5 -17 105.59 12.50 -9 -5 17 89.09 10.10 11 5 -19 118.69 13.50 -11 5 19 103.79 12.50 -11 -5 19 112.39 11.80 -13 5 21 21.80 7.70 13 5 -21 25.00 7.60 -15 5 23 14.90 7.60 15 5 -23 14.40 7.60 24 6 -16 5.10 7.50 -24 6 16 -2.60 5.90 24 -6 -16 3.00 7.70 24 -6 -16 1.90 8.20 -22 6 14 3.10 6.90 22 6 -14 15.70 8.00 22 -6 -14 3.30 7.20 22 -6 -14 17.60 9.10 -20 6 12 1.70 5.70 20 6 -12 0.90 5.20 20 -6 -12 3.80 6.80 20 -6 -12 10.80 7.40 -18 6 10 293.77 19.60 18 6 -10 333.47 17.80 18 -6 -10 301.07 19.30 18 -6 -10 345.67 19.70 -16 6 8 21.20 7.40 16 6 -8 27.70 6.40 16 -6 -8 13.30 6.30 16 -6 -8 28.40 7.80 -14 6 6 40.30 9.30 14 6 -6 43.00 6.60 14 -6 -6 31.50 7.70 14 -6 -6 38.40 8.10 12 6 -4 112.39 11.50 -12 6 4 104.19 12.40 12 6 -4 111.99 8.30 12 -6 -4 107.39 11.30 12 -6 -4 111.79 11.50 10 6 -2 14.40 3.50 10 6 -2 22.20 6.00 -10 6 2 9.30 5.00 10 -6 -2 9.40 5.00 10 -6 -2 13.30 5.50 8 6 0 3.80 2.00 8 6 0 -0.90 3.40 -8 6 0 3.00 4.20 8 -6 0 2.60 4.00 -6 6 -2 117.09 11.90 6 6 2 125.29 5.80 6 6 2 120.79 9.40 6 -6 2 125.29 9.80 -4 6 -4 7.40 4.40 4 6 4 11.50 4.30 4 -6 4 12.70 4.40 2 6 6 9.80 4.00 -2 6 -6 14.50 5.10 2 -6 6 7.60 4.00 0 6 8 20.20 5.10 0 6 -8 21.90 6.60 0 -6 8 24.30 5.00 -2 6 10 25.60 5.80 2 6 -10 25.70 5.70 2 6 -10 14.80 5.90 -2 -6 10 25.10 5.30 -4 6 12 6.90 4.30 4 6 -12 4.90 4.20 4 6 -12 7.70 5.80 -4 -6 12 0.80 3.60 -6 6 14 28.80 6.90 6 6 -14 49.00 7.90 -6 -6 14 37.70 6.50 8 6 -16 18.20 5.90 -8 6 16 17.50 6.40 -8 -6 16 17.30 5.60 10 6 -18 1.30 4.90 -10 6 18 4.80 5.10 12 6 -20 39.70 9.20 -12 6 20 52.39 10.50 -14 6 22 0.30 5.70 14 6 -22 3.50 6.00 21 7 -13 15.50 7.90 -21 7 13 26.80 8.90 21 -7 -13 18.60 9.10 21 -7 -13 20.40 9.20 19 7 -11 295.47 18.30 -19 7 11 317.87 21.60 19 -7 -11 303.77 19.70 19 -7 -11 281.17 19.40 17 7 -9 112.79 13.50 -17 7 9 115.69 14.50 17 -7 -9 131.79 14.30 17 -7 -9 104.49 12.90 -15 7 7 14.50 7.20 15 -7 -7 41.50 8.40 15 -7 -7 32.30 8.30 -13 7 5 -6.40 4.10 13 7 -5 5.10 5.40 13 -7 -5 2.00 5.30 13 -7 -5 -4.90 4.60 -11 7 3 -0.60 4.40 11 7 -3 -3.00 4.20 11 -7 -3 -3.00 4.20 11 -7 -3 -0.80 4.40 9 7 -1 51.99 8.40 -9 7 1 68.99 10.80 9 -7 -1 63.79 8.70 7 7 1 28.00 6.60 -7 7 -1 39.10 8.80 7 -7 1 37.50 6.80 5 7 3 1.20 4.10 -5 7 -3 1.20 4.60 5 -7 3 -1.60 3.10 3 7 5 90.89 9.80 -3 7 -5 71.99 10.50 3 -7 5 76.99 8.40 -1 7 -7 260.27 17.20 1 7 7 270.27 14.60 1 -7 7 255.77 12.50 1 7 -9 104.69 13.00 -1 7 9 103.09 10.60 -1 -7 9 110.59 8.70 -3 7 11 9.30 4.90 3 7 -11 -1.70 4.80 3 7 -11 -1.40 3.60 -3 -7 11 2.50 4.10 5 7 -13 65.59 9.20 -5 7 13 69.99 10.10 5 7 -13 71.19 12.20 -7 7 15 223.28 15.60 7 7 -15 242.38 19.10 7 7 -15 262.77 16.30 -9 7 17 118.79 13.30 9 7 -17 107.69 12.50 -11 7 19 31.00 8.40 11 7 -19 20.60 7.50 13 7 -21 7.60 6.80 -13 7 21 7.80 6.70 -20 8 12 13.80 8.20 20 -8 -12 12.40 8.40 20 -8 -12 17.40 8.70 -18 8 10 182.58 19.00 18 -8 -10 195.98 17.70 18 -8 -10 218.88 19.40 16 8 -8 185.68 18.60 -16 8 8 172.08 18.00 16 -8 -8 201.48 17.70 16 -8 -8 182.78 17.00 14 8 -6 47.30 9.70 -14 8 6 44.40 10.10 14 -8 -6 38.20 8.80 14 -8 -6 62.09 10.30 12 8 -4 1.90 5.40 -12 8 4 -5.40 4.40 12 -8 -4 -0.30 4.90 12 -8 -4 0.10 5.30 10 8 -2 137.09 14.30 -10 8 2 158.68 16.60 10 -8 -2 181.28 13.40 10 -8 -2 161.48 14.10 -8 8 0 220.98 16.90 8 8 0 190.78 14.30 8 -8 0 188.98 13.00 -6 8 -2 102.69 13.60 6 8 2 100.29 11.80 6 -8 2 86.09 9.80 4 8 4 2.90 4.60 -4 8 -4 10.80 6.40 4 -8 4 7.50 4.50 -2 8 -6 63.79 11.50 2 8 6 63.99 9.50 2 -8 6 65.79 8.30 0 8 8 140.89 13.40 0 8 -8 92.89 13.00 0 -8 8 132.39 9.90 2 8 -10 125.39 15.20 -2 8 10 124.59 12.80 4 8 -12 15.50 7.00 4 8 -12 19.80 6.20 -4 8 12 26.00 7.30 6 8 -14 44.00 10.80 6 8 -14 79.59 10.60 -6 8 14 63.09 10.30 8 8 -16 19.90 7.10 8 8 -16 5.80 7.40 -8 8 16 36.10 8.50 -10 8 18 18.50 8.10 10 8 -18 25.30 7.90 10 8 -18 17.70 9.20 -17 9 9 13.40 8.90 17 9 -9 4.20 7.80 17 -9 -9 9.00 7.40 15 9 -7 59.29 11.80 -15 9 7 62.19 12.60 15 -9 -7 70.09 11.80 -13 9 5 48.50 11.60 13 9 -5 19.10 7.90 13 -9 -5 33.70 8.70 13 -9 -5 18.30 8.70 11 9 -3 42.80 9.80 -11 9 3 37.70 10.10 11 -9 -3 40.10 9.00 11 -9 -3 45.90 9.30 9 9 -1 -0.80 5.00 -9 9 1 -4.00 4.70 9 -9 -1 3.00 5.70 9 -9 -1 9.40 6.10 -7 9 -1 3.10 6.10 7 9 1 -5.90 4.40 7 -9 1 4.60 4.50 5 9 3 5.90 5.80 -5 9 -3 17.80 8.00 5 -9 3 9.60 5.30 -3 9 -5 4.10 6.10 3 9 5 9.10 5.70 1 9 7 1.60 4.80 -1 9 -7 -9.00 5.00 1 9 -9 52.59 11.20 -1 9 9 44.10 9.00 3 9 -11 33.60 9.90 -3 9 11 30.50 8.00 -5 9 13 27.10 8.10 5 9 -13 12.40 8.70 7 9 -15 30.20 7.80 7 9 -15 44.50 11.50 -7 9 15 32.10 8.80 9 9 -17 15.30 7.10 -9 9 17 7.50 7.10 9 9 -17 8.90 8.90 14 10 -6 -0.20 7.30 -14 10 6 12.10 8.10 14 -10 -6 1.30 6.80 12 10 -4 4.30 7.00 -12 10 4 6.10 7.50 12 -10 -4 13.70 7.30 -10 10 2 -3.40 6.20 10 10 -2 2.50 6.50 10 -10 -2 -7.60 5.30 8 10 0 8.30 6.70 -8 10 0 2.70 6.60 -6 10 -2 1.30 7.10 6 10 2 9.30 7.00 4 10 4 12.70 7.10 -4 10 -4 3.50 7.40 -2 10 -6 20.20 9.30 2 10 6 35.50 8.70 0 10 8 -1.30 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1 -6 -0.80 3.00 15 -1 -6 4.60 4.10 -15 -1 6 0.30 2.70 15 -1 -6 -1.40 3.00 -13 1 4 147.29 8.90 13 1 -4 154.28 8.50 13 1 -4 138.69 9.80 13 -1 -4 155.78 9.70 13 -1 -4 160.98 10.90 -13 -1 4 157.68 8.40 11 1 -2 397.56 14.70 -11 1 2 409.06 13.20 11 1 -2 392.36 12.80 -11 -1 2 396.26 11.80 11 -1 -2 389.06 15.20 11 -1 -2 395.66 14.20 -9 1 0 -0.30 1.90 9 1 0 0.10 2.30 9 1 0 0.00 2.50 9 -1 0 0.70 2.80 -9 -1 0 2.40 1.70 9 -1 0 -0.90 3.00 -7 1 -2 382.06 10.70 7 1 2 374.46 12.00 7 -1 2 378.06 13.10 -5 1 -4 86.99 5.00 5 1 4 84.99 6.20 5 -1 4 85.29 6.60 -3 1 -6 31.20 3.90 3 1 6 36.30 5.00 3 -1 6 28.60 4.80 -1 1 -8 460.85 14.60 -1 -1 -8 481.15 13.40 1 -1 8 484.45 15.70 -1 1 10 87.29 5.50 1 1 -10 74.69 7.10 -1 -1 10 78.59 8.00 1 -1 -10 87.39 6.40 3 1 -12 19.30 4.40 -3 1 12 6.60 2.80 3 -1 -12 9.30 3.50 -5 1 14 40.30 5.50 5 1 -14 42.10 6.40 5 -1 -14 32.90 5.70 7 1 -16 95.19 10.20 -7 1 16 103.39 8.70 7 -1 -16 106.69 10.20 -9 1 18 95.49 9.90 9 1 -18 86.59 10.20 9 -1 -18 80.59 10.00 11 1 -20 10.50 6.10 -11 1 20 12.70 5.60 11 -1 -20 4.40 5.20 13 1 -22 38.80 9.50 13 -1 -22 46.40 9.70 15 1 -24 38.30 9.90 15 -1 -24 39.30 9.50 17 1 -26 7.20 7.60 17 -1 -26 -6.60 6.50 26 2 -17 58.89 12.30 -26 2 17 70.09 12.20 26 -2 -17 55.69 12.00 26 -2 -17 50.09 10.10 24 2 -15 51.29 10.70 -24 2 15 77.99 11.80 24 -2 -15 78.79 11.50 24 -2 -15 64.09 11.80 22 2 -13 207.38 12.40 -22 2 13 191.28 15.30 22 2 -13 220.98 17.30 22 -2 -13 220.18 14.70 22 -2 -13 218.18 17.60 20 2 -11 46.60 8.90 20 2 -11 47.90 7.00 -20 2 11 30.20 7.20 20 -2 -11 52.39 8.70 20 -2 -11 28.90 7.80 -18 2 9 53.69 8.00 18 2 -9 51.79 8.30 18 2 -9 49.90 6.30 18 -2 -9 43.50 7.60 18 -2 -9 61.09 9.50 16 2 -7 353.26 16.60 16 2 -7 386.56 13.50 -16 2 7 332.07 15.60 16 -2 -7 344.47 15.60 16 -2 -7 363.96 17.80 14 2 -5 21.70 5.30 14 2 -5 25.60 4.10 -14 2 5 22.70 4.90 14 -2 -5 35.00 6.10 14 -2 -5 22.10 5.80 -12 2 3 32.40 5.20 12 2 -3 34.60 4.50 12 2 -3 34.10 5.40 12 -2 -3 29.20 6.00 12 -2 -3 36.80 5.70 -10 2 1 5.80 3.00 10 2 -1 10.70 2.90 10 2 -1 9.80 3.30 10 -2 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3 -16 77.19 13.30 -25 3 16 77.09 12.80 25 -3 -16 62.49 12.60 25 -3 -16 72.49 11.90 23 3 -14 14.80 7.60 -23 3 14 22.40 7.40 23 -3 -14 25.30 8.50 23 -3 -14 22.70 7.40 21 3 -12 3.40 5.70 -21 3 12 21.10 6.80 21 -3 -12 14.10 7.20 21 -3 -12 6.10 5.30 -19 3 10 26.40 7.10 19 3 -10 9.40 5.80 19 3 -10 22.20 4.90 19 -3 -10 20.20 6.70 19 -3 -10 30.80 7.00 17 3 -8 162.28 12.40 17 3 -8 162.48 8.70 -17 3 8 174.78 12.60 17 -3 -8 162.18 11.90 17 -3 -8 158.68 13.00 -15 3 6 158.18 11.40 15 3 -6 147.09 10.70 15 3 -6 141.59 7.60 15 -3 -6 147.79 11.90 15 -3 -6 143.89 10.60 -13 3 4 81.29 8.80 13 3 -4 76.39 7.90 13 3 -4 90.39 5.80 13 -3 -4 76.69 9.00 13 -3 -4 80.59 8.90 11 3 -2 41.50 5.50 -11 3 2 34.80 5.70 11 3 -2 55.59 4.90 11 -3 -2 46.70 6.80 11 -3 -2 52.19 6.90 9 3 0 11.20 3.10 9 3 0 6.20 2.30 -9 3 0 2.90 2.70 9 -3 0 -0.10 3.00 7 3 2 0.60 2.00 7 3 2 0.10 1.70 7 3 2 -0.60 1.90 -7 3 -2 2.80 2.90 7 -3 2 2.30 3.20 5 3 4 271.07 9.80 -5 3 -4 258.07 11.50 5 3 4 253.77 8.00 5 3 4 247.38 7.80 5 -3 4 256.87 11.40 3 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8.90 8 -8 5 25.40 7.90 -6 8 -7 81.29 13.20 6 -8 7 73.79 10.20 -4 8 -9 25.80 8.20 4 -8 9 11.20 6.00 -2 8 -11 3.60 6.70 2 -8 11 2.10 5.60 0 8 -13 -10.10 5.00 0 -8 13 6.70 6.00 2 8 -15 12.80 8.30 4 8 -17 2.70 7.10 6 8 -19 -3.80 5.60 6 8 -19 8.30 8.30 -17 9 4 62.49 13.60 17 -9 -4 73.39 13.00 17 -9 -4 74.99 12.80 -15 9 2 39.50 11.10 15 -9 -2 21.40 8.20 15 -9 -2 52.09 11.60 -13 9 0 -0.10 6.50 13 -9 0 -2.90 6.90 13 -9 0 -1.80 6.00 -11 9 -2 6.70 7.20 11 -9 2 14.60 7.50 -9 9 -4 103.29 15.10 9 -9 4 122.89 13.60 -7 9 -6 117.99 16.70 7 -9 6 130.79 14.10 -5 9 -8 100.49 14.80 5 -9 8 138.39 14.10 -3 9 -10 14.60 7.90 -1 9 -12 27.70 9.70 1 9 -14 32.60 10.80 3 9 -16 -0.90 7.80 -14 10 1 28.10 10.40 14 -10 -1 -0.40 8.40 -12 10 -1 -0.50 7.70 12 -10 1 3.20 7.90 12 -10 1 -6.30 6.60 -10 10 -3 79.69 15.00 10 -10 3 71.19 11.40 -8 10 -5 68.09 14.20 -6 10 -7 39.00 11.50 -4 10 -9 78.19 15.00 -2 10 -11 12.20 9.20 28 0 -14 274.57 18.50 28 0 -14 294.77 22.60 -28 0 14 255.27 19.20 26 0 -12 16.70 8.50 -26 0 12 11.70 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6 12.40 6.30 15 3 6 12.20 6.80 15 -3 6 5.40 5.90 13 3 8 102.79 11.60 13 -3 8 67.59 10.40 11 3 10 143.09 13.30 11 -3 10 118.79 14.40 9 3 12 23.10 7.10 9 -3 12 22.80 7.60 7 3 14 10.70 6.20 7 -3 14 8.90 6.80 5 3 16 6.70 6.40 5 -3 16 10.00 6.60 3 3 18 11.90 7.40 3 -3 18 10.10 6.50 1 3 20 17.10 8.20 1 -3 20 15.60 7.40 -1 3 22 -4.20 7.10 -1 -3 22 27.80 9.90 24 -4 -3 1.20 6.50 24 -4 -3 2.40 7.70 22 -4 -1 -6.30 6.30 22 -4 -1 -6.20 5.80 20 -4 1 50.49 12.00 20 -4 1 44.40 10.20 18 -4 3 43.90 10.10 18 -4 3 49.50 10.70 16 -4 5 7.80 6.30 14 4 7 -1.40 4.90 14 -4 7 18.20 7.30 12 4 9 51.89 9.00 12 -4 9 43.30 9.20 10 4 11 7.20 5.60 10 -4 11 -4.30 5.40 8 4 13 49.50 8.90 8 -4 13 26.40 8.20 6 4 15 27.30 7.50 6 -4 15 19.70 8.60 4 4 17 -3.80 5.30 4 -4 17 -4.00 5.60 2 4 19 3.60 6.20 2 -4 19 -7.40 5.30 0 4 21 1.30 6.90 0 -4 21 -0.70 6.80 23 -5 -2 27.20 10.70 23 -5 -2 24.50 9.00 21 -5 0 75.59 14.10 21 -5 0 86.39 13.90 19 -5 2 91.09 14.70 19 -5 2 112.39 14.90 17 -5 4 2.20 6.40 17 -5 4 28.30 10.10 15 -5 6 16.70 7.80 13 -5 8 36.90 9.90 11 -5 10 7.90 6.40 9 5 12 5.40 6.20 9 -5 12 13.60 7.70 7 5 14 58.79 10.10 7 -5 14 78.79 12.70 5 5 16 49.60 10.20 5 -5 16 58.89 11.30 3 5 18 30.00 9.30 3 -5 18 21.20 8.60 1 5 20 -6.90 6.20 1 -5 20 0.50 7.30 20 -6 1 9.60 7.70 20 -6 1 15.40 9.40 18 -6 3 2.70 7.70 18 -6 3 9.80 9.10 16 -6 5 13.60 7.70 14 -6 7 86.49 13.10 12 -6 9 29.80 8.80 10 -6 11 -5.30 5.60 8 -6 13 -0.60 6.30 6 6 15 53.19 16.30 6 -6 15 75.39 13.00 4 6 17 45.40 10.70 4 -6 17 43.20 10.70 17 -7 4 32.70 10.00 17 -7 4 38.50 11.90 15 -7 6 68.79 12.90 13 -7 8 27.40 9.70 11 -7 10 2.90 7.40 9 -7 12 22.70 9.10 7 -7 14 37.30 10.60 26 0 -4 116.39 16.20 26 0 -4 137.09 15.50 24 0 -2 46.70 9.30 24 0 -2 70.39 13.10 22 0 0 52.09 11.00 22 0 0 43.60 9.50 20 0 2 20.30 8.30 20 0 2 28.90 8.20 18 0 4 84.99 11.30 18 0 4 113.29 13.90 16 0 6 42.50 8.70 16 0 6 61.39 10.40 14 0 8 85.09 11.50 12 0 10 8.10 5.70 10 0 12 31.80 8.40 8 0 14 9.00 6.30 6 0 16 25.80 8.10 4 0 18 142.29 16.10 2 0 20 249.08 19.20 0 0 22 -0.30 6.30 25 1 -3 46.50 9.70 25 1 -3 68.79 13.10 25 -1 -3 57.29 13.10 25 -1 -3 35.10 9.40 23 1 -1 19.80 8.40 23 1 -1 35.20 8.90 23 -1 -1 23.90 8.30 23 -1 -1 22.70 9.20 21 1 1 15.40 7.20 21 1 1 14.90 7.60 21 -1 1 25.10 8.80 21 -1 1 21.90 7.60 19 1 3 17.00 7.40 19 1 3 11.10 6.40 19 -1 3 37.60 9.00 19 -1 3 26.10 9.20 17 1 5 3.80 6.50 17 1 5 11.20 6.20 17 -1 5 13.70 6.30 17 -1 5 -1.90 5.90 15 1 7 8.70 6.30 15 1 7 4.20 5.90 15 -1 7 13.40 6.70 13 1 9 7.40 6.20 13 -1 9 -1.50 4.90 11 1 11 25.60 7.60 11 -1 11 17.50 6.60 9 1 13 57.09 9.60 9 -1 13 64.79 11.10 7 1 15 42.00 9.40 7 -1 15 32.30 8.50 5 1 17 -3.40 5.50 5 -1 17 5.90 5.80 3 1 19 120.49 15.20 3 -1 19 115.89 14.40 1 1 21 64.69 11.80 1 -1 21 71.89 13.30 -1 1 23 31.40 10.50 -1 -1 23 29.20 10.10 26 2 -4 61.99 13.30 26 -2 -4 78.69 13.40 26 -2 -4 46.20 12.00 24 2 -2 -3.80 6.90 24 -2 -2 0.00 7.50 24 -2 -2 5.70 6.80 22 2 0 5.10 7.10 22 2 0 1.40 6.00 22 -2 0 11.10 8.00 22 -2 0 -2.80 5.70 20 2 2 26.50 7.90 20 2 2 13.70 7.20 20 -2 2 23.80 8.50 20 -2 2 14.40 8.10 18 2 4 -1.80 5.00 18 2 4 1.10 5.90 18 -2 4 0.30 5.00 18 -2 4 8.80 7.20 16 2 6 0.20 5.40 16 2 6 3.40 6.00 16 -2 6 -4.70 5.00 14 2 8 8.40 6.20 14 2 8 -4.70 5.00 14 -2 8 0.30 5.20 12 2 10 33.90 7.90 12 -2 10 51.19 10.10 10 2 12 -0.30 4.50 10 -2 12 -2.90 5.20 8 2 14 2.80 5.60 8 -2 14 4.60 5.40 6 2 16 -0.70 5.40 6 -2 16 15.60 7.60 4 2 18 -5.90 5.00 4 -2 18 4.90 6.10 2 2 20 4.10 6.50 2 -2 20 -9.70 5.60 0 2 22 11.90 8.00 0 -2 22 14.90 9.00 25 3 -3 16.60 9.80 25 -3 -3 5.80 8.00 25 -3 -3 -8.80 6.60 23 3 -1 55.59 11.30 23 -3 -1 37.10 11.80 23 -3 -1 46.80 10.50 21 3 1 98.49 13.40 21 -3 1 91.09 14.90 21 -3 1 77.79 12.50 19 3 3 24.30 11.60 19 -3 3 47.60 10.40 19 -3 3 43.30 10.30 17 3 5 8.20 5.60 17 -3 5 -1.90 4.90 17 -3 5 -2.30 6.50 15 3 7 2.80 5.80 15 -3 7 -2.30 5.40 13 3 9 68.99 10.30 13 -3 9 79.69 11.20 11 3 11 45.50 9.40 11 -3 11 45.00 9.80 9 3 13 13.20 6.50 9 -3 13 22.70 7.90 7 3 15 23.20 7.90 7 -3 15 28.00 8.80 5 3 17 20.10 7.80 5 -3 17 30.40 8.90 3 3 19 13.70 7.50 3 -3 19 13.30 7.90 1 3 21 122.79 16.10 1 -3 21 143.79 16.70 24 -4 -2 118.19 17.70 24 -4 -2 111.19 15.10 22 -4 0 193.48 19.50 22 -4 0 133.99 17.50 20 -4 2 50.39 11.40 20 -4 2 54.29 10.90 18 -4 4 18.70 7.70 18 -4 4 29.10 9.30 16 -4 6 7.70 6.50 14 4 8 -1.60 5.60 14 -4 8 4.40 5.90 12 4 10 128.49 13.20 12 -4 10 111.19 14.00 10 4 12 24.90 7.50 10 -4 12 17.10 7.70 8 4 14 24.90 7.70 8 -4 14 27.20 8.20 6 4 16 56.09 10.60 6 -4 16 71.89 12.60 4 4 18 62.99 11.50 4 -4 18 62.49 12.50 2 4 20 27.20 9.40 2 -4 20 39.80 10.60 21 -5 1 53.79 12.20 21 -5 1 24.80 8.60 19 -5 3 16.00 9.40 19 -5 3 33.10 10.90 17 -5 5 8.80 7.80 15 -5 7 9.00 6.90 13 -5 9 -3.60 6.00 11 -5 11 7.80 6.80 9 5 13 20.20 7.40 9 -5 13 30.20 9.40 7 5 15 61.99 11.10 7 -5 15 54.39 11.40 5 5 17 39.40 9.80 5 -5 17 16.70 8.40 3 5 19 -2.60 6.80 3 -5 19 3.50 7.50 20 -6 2 -3.70 7.70 20 -6 2 12.40 8.30 18 -6 4 31.50 10.50 18 -6 4 29.60 9.70 16 -6 6 6.90 7.70 14 -6 8 8.90 7.80 12 -6 10 18.10 8.90 10 -6 12 -2.80 6.30 8 -6 14 -2.10 7.20 6 -6 16 7.20 8.50 13 -7 9 -2.60 6.90 26 0 -3 0.10 7.30 26 0 -3 1.50 7.90 24 0 -1 3.30 7.10 24 0 -1 -4.80 5.50 22 0 1 -6.90 5.60 22 0 1 -0.40 6.60 20 0 3 9.80 7.00 20 0 3 -10.00 6.00 18 0 5 -0.90 5.40 18 0 5 -8.00 5.70 16 0 7 3.70 5.50 16 0 7 8.90 6.90 14 0 9 1.10 5.40 12 0 11 -6.20 4.80 10 0 13 -4.10 5.20 8 0 15 15.40 7.10 6 0 17 -2.20 5.50 4 0 19 7.40 6.20 2 0 21 4.70 7.10 25 1 -2 81.29 12.60 25 1 -2 107.19 15.20 25 -1 -2 84.99 12.90 25 -1 -2 100.89 15.60 23 1 0 64.39 10.80 23 1 0 88.09 13.60 23 -1 0 62.69 12.50 23 -1 0 75.99 11.90 21 1 2 28.90 8.80 21 1 2 22.50 8.20 21 -1 2 25.70 9.70 21 -1 2 29.30 8.60 19 1 4 9.70 6.20 19 1 4 9.20 7.10 19 -1 4 22.50 8.30 19 -1 4 7.10 6.90 17 1 6 0.00 5.40 17 1 6 4.50 6.20 17 -1 6 1.70 5.70 17 -1 6 -2.60 6.10 15 1 8 14.10 7.20 15 1 8 7.00 6.10 15 -1 8 12.10 6.80 13 1 10 52.79 9.80 13 -1 10 49.30 10.00 11 1 12 25.10 8.00 11 -1 12 15.60 7.10 9 1 14 17.20 7.20 9 -1 14 17.80 7.50 7 1 16 73.99 11.70 7 -1 16 58.29 11.00 5 1 18 33.60 9.20 5 -1 18 13.80 7.10 3 1 20 4.70 6.10 3 -1 20 17.30 8.10 1 1 22 -0.20 6.30 1 -1 22 11.40 8.10 24 2 -1 58.19 12.30 24 -2 -1 51.39 12.20 24 -2 -1 79.49 13.20 22 2 1 27.20 9.10 22 2 1 45.20 10.90 22 -2 1 62.29 13.40 22 -2 1 37.90 10.00 20 2 3 15.60 7.10 20 2 3 10.10 7.20 20 -2 3 22.90 8.60 20 -2 3 27.00 9.30 18 2 5 16.10 7.30 18 2 5 8.20 6.70 18 -2 5 6.70 6.50 18 -2 5 9.40 7.20 16 2 7 52.19 9.70 16 2 7 42.30 9.30 16 -2 7 52.59 10.00 14 2 9 63.39 10.40 14 2 9 51.69 9.60 14 -2 9 32.10 9.10 12 2 11 49.50 9.70 12 -2 11 32.70 8.60 10 2 13 35.90 8.60 10 -2 13 37.10 9.30 8 2 15 111.79 13.70 8 -2 15 74.09 11.40 6 2 17 50.19 9.90 6 -2 17 35.10 9.70 4 2 19 46.10 10.60 4 -2 19 25.50 9.10 2 2 21 64.69 12.10 2 -2 21 72.59 13.00 23 -3 0 12.80 8.00 23 -3 0 10.80 8.70 21 -3 2 -0.70 7.70 21 -3 2 9.60 7.60 19 -3 4 36.80 10.00 19 -3 4 35.10 10.00 17 3 6 68.79 10.20 17 -3 6 56.09 10.60 15 3 8 4.60 5.90 15 -3 8 5.70 6.00 13 3 10 16.60 7.10 13 -3 10 10.80 7.10 11 3 12 17.60 6.90 11 -3 12 27.50 8.80 9 3 14 15.50 6.80 9 -3 14 14.30 8.00 7 3 16 0.70 5.80 7 -3 16 -1.60 6.20 5 3 18 7.70 6.90 5 -3 18 1.60 6.40 3 3 20 38.30 9.70 3 -3 20 41.00 10.10 22 -4 1 30.60 9.90 22 -4 1 21.80 10.50 20 -4 3 3.50 6.50 20 -4 3 8.20 8.50 18 -4 5 0.60 7.00 18 -4 5 11.60 7.30 16 -4 7 9.90 6.60 14 4 9 24.20 8.10 14 -4 9 16.70 7.80 12 4 11 -7.40 5.80 12 -4 11 2.70 6.40 10 4 13 57.69 10.40 10 -4 13 49.20 10.70 8 4 15 -1.90 5.40 8 -4 15 -1.70 6.00 6 4 17 4.40 6.50 6 -4 17 -3.20 6.10 4 4 19 1.70 6.90 4 -4 19 -5.40 6.20 21 -5 2 -4.90 6.00 21 -5 2 6.40 8.60 19 -5 4 0.90 7.10 19 -5 4 10.40 8.90 17 -5 6 43.60 11.10 15 -5 8 -5.00 5.90 13 -5 10 5.10 7.00 11 -5 12 69.39 11.90 9 5 14 17.90 7.50 9 -5 14 -1.70 7.30 7 5 16 31.50 9.30 7 -5 16 23.50 8.70 16 -6 7 37.60 11.30 14 -6 9 15.10 8.70 12 -6 11 36.90 9.90 10 -6 13 25.40 9.10 24 0 0 22.50 9.90 24 0 0 21.90 8.80 22 0 2 21.60 8.20 22 0 2 29.10 9.70 20 0 4 60.39 11.70 20 0 4 82.69 12.70 18 0 6 127.19 14.90 18 0 6 105.89 13.60 16 0 8 -5.90 4.70 16 0 8 0.70 6.60 14 0 10 18.80 7.40 12 0 12 78.79 12.00 10 0 14 148.89 16.10 8 0 16 70.89 11.80 6 0 18 11.00 7.50 4 0 20 1.90 7.30 25 1 -1 41.70 11.70 25 -1 -1 28.10 10.30 23 1 1 5.30 7.40 23 1 1 13.20 8.30 23 -1 1 -1.60 7.70 23 -1 1 8.60 7.10 21 1 3 17.90 7.90 21 1 3 12.80 8.00 21 -1 3 14.00 8.50 21 -1 3 1.20 6.80 19 1 5 35.10 10.20 19 1 5 54.99 10.00 19 -1 5 29.90 8.80 19 -1 5 34.80 10.00 17 1 7 -0.20 6.50 17 1 7 6.40 6.30 17 -1 7 7.80 7.20 17 -1 7 -4.40 5.40 15 1 9 10.10 7.30 15 1 9 12.60 7.30 15 -1 9 13.30 7.30 13 1 11 39.80 9.30 13 -1 11 35.40 9.60 11 1 13 157.88 16.60 11 -1 13 137.29 15.90 9 1 15 35.90 8.90 9 -1 15 48.10 10.20 7 1 17 26.70 8.20 7 -1 17 12.00 6.90 5 1 19 5.50 6.40 5 -1 19 11.60 8.00 3 1 21 12.30 8.20 3 -1 21 45.50 11.50 24 2 0 0.10 8.00 24 -2 0 -10.60 7.00 24 -2 0 -1.80 6.90 22 2 2 6.60 7.40 22 -2 2 -10.40 7.50 22 -2 2 -2.60 6.40 20 2 4 19.60 8.40 20 2 4 3.30 6.50 20 -2 4 24.70 9.80 20 -2 4 14.50 7.60 18 2 6 6.40 7.20 18 2 6 -0.10 5.20 18 -2 6 5.10 6.20 18 -2 6 12.30 7.40 16 2 8 7.30 7.40 16 2 8 -6.70 5.70 16 -2 8 5.90 6.00 14 2 10 4.90 6.20 14 -2 10 9.30 6.90 12 2 12 0.50 5.70 12 -2 12 9.50 7.30 10 2 14 2.20 6.60 10 -2 14 3.50 6.30 8 2 16 2.40 5.70 8 -2 16 -1.50 5.50 6 2 18 -3.50 5.80 6 -2 18 13.50 8.00 4 2 20 12.80 7.90 4 -2 20 11.60 8.40 23 -3 1 25.00 10.20 23 -3 1 20.00 8.90 21 -3 3 14.40 8.50 21 -3 3 23.50 10.20 19 -3 5 36.50 10.70 19 -3 5 33.70 9.20 17 3 7 7.20 6.20 17 -3 7 17.40 8.00 15 3 9 104.99 12.80 15 -3 9 103.09 13.60 13 3 11 65.69 11.20 13 -3 11 52.49 11.50 11 3 13 27.00 8.10 11 -3 13 36.40 9.70 9 3 15 12.70 7.20 9 -3 15 10.70 7.50 7 3 17 -7.20 5.70 7 -3 17 4.80 6.60 5 3 19 173.58 18.30 5 -3 19 141.39 17.00 20 -4 4 8.70 8.10 20 -4 4 7.10 8.20 18 -4 6 53.59 11.90 18 -4 6 39.30 10.90 16 -4 8 27.50 8.80 14 4 10 178.88 22.50 14 -4 10 197.18 19.60 12 4 12 119.29 13.80 12 -4 12 153.48 17.40 10 4 14 -1.60 6.10 10 -4 14 8.00 7.90 8 4 16 -5.10 5.90 8 -4 16 -2.10 6.60 6 4 18 36.50 10.50 6 -4 18 27.70 10.10 19 -5 5 5.90 7.80 17 -5 7 4.30 7.10 15 -5 9 13.80 7.80 13 -5 11 82.69 13.40 11 -5 13 24.50 9.20 9 5 15 15.70 8.00 9 -5 15 2.30 8.20 22 0 3 2.60 7.70 22 0 3 -5.50 6.00 20 0 5 6.70 6.50 20 0 5 -2.30 7.00 18 0 7 9.00 7.70 18 0 7 4.70 6.10 16 0 9 -2.40 7.00 16 0 9 -2.30 5.80 14 0 11 2.00 6.30 12 0 13 -9.90 5.10 10 0 15 -0.90 6.40 8 0 17 -4.00 5.60 6 0 19 -5.10 5.60 23 1 2 16.40 9.10 23 1 2 13.70 8.20 23 -1 2 15.90 8.80 23 -1 2 2.60 8.20 21 1 4 3.20 6.50 21 1 4 5.50 7.70 21 -1 4 2.00 7.00 21 -1 4 18.50 9.10 19 1 6 2.00 6.10 19 1 6 -0.20 7.00 19 -1 6 4.50 6.00 19 -1 6 -11.10 6.70 17 1 8 -4.80 6.80 17 1 8 -4.80 5.80 17 -1 8 -9.30 6.50 17 -1 8 2.60 6.10 15 1 10 68.09 11.20 15 1 10 53.89 11.00 15 -1 10 49.40 10.80 13 1 12 58.99 11.20 13 -1 12 80.39 12.70 11 1 14 26.20 8.80 11 -1 14 30.00 9.00 9 1 16 43.50 10.10 9 -1 16 42.90 10.70 7 1 18 5.10 6.80 7 -1 18 -4.00 6.60 22 2 3 4.40 8.00 22 -2 3 -10.60 8.00 22 -2 3 2.00 7.20 20 2 5 2.30 9.50 20 2 5 -7.10 6.00 20 -2 5 15.90 7.80 20 -2 5 4.70 8.00 18 2 7 48.00 9.50 18 -2 7 41.30 10.40 18 -2 7 41.40 9.90 16 2 9 46.20 9.80 16 -2 9 26.30 8.40 14 2 11 78.99 12.30 14 -2 11 74.29 12.60 12 2 13 79.99 12.30 12 -2 13 58.89 11.30 10 2 15 14.80 7.70 10 -2 15 22.10 8.70 8 2 17 56.69 11.70 8 -2 17 45.60 10.60 6 2 19 50.09 11.60 6 -2 19 30.10 9.90 21 -3 4 13.50 8.50 21 -3 4 16.60 9.20 19 -3 6 -1.40 7.40 19 -3 6 -1.40 6.30 17 3 8 13.10 7.70 17 -3 8 14.90 7.80 15 3 10 10.30 7.50 15 -3 10 5.50 6.50 13 3 12 58.39 10.90 13 -3 12 37.20 10.40 11 3 14 1.10 6.20 11 -3 14 -4.20 6.00 9 3 16 15.70 7.80 9 -3 16 16.70 8.60 7 3 18 84.69 13.50 18 -4 7 -0.50 6.40 18 -4 7 -11.90 7.40 16 -4 9 2.20 6.90 14 -4 11 3.10 7.00 12 4 13 11.60 7.80 12 -4 13 -3.40 6.50 10 4 15 8.10 7.60 10 -4 15 1.10 7.00 22 0 4 4.10 7.50 22 0 4 4.90 8.60 20 0 6 2.30 6.80 20 0 6 -1.20 8.10 18 0 8 34.20 9.80 18 0 8 50.59 10.60 16 0 10 78.19 12.70 16 0 10 81.09 13.20 14 0 12 88.99 13.10 12 0 14 52.59 11.40 10 0 16 28.70 9.90 8 0 18 35.60 10.70 21 1 5 -2.10 6.50 21 1 5 -3.20 7.70 21 -1 5 -9.00 5.70 21 -1 5 1.40 8.60 19 1 7 31.20 9.30 19 1 7 29.80 9.50 19 -1 7 23.80 10.00 19 -1 7 42.80 10.00 17 1 9 20.70 7.60 17 1 9 12.20 8.20 17 -1 9 25.20 10.10 17 -1 9 26.10 8.90 15 1 11 52.89 10.90 15 1 11 46.30 11.10 15 -1 11 48.10 11.30 13 1 13 84.49 12.90 13 -1 13 56.29 11.60 11 1 15 15.50 8.10 11 -1 15 13.80 7.90 9 1 17 3.40 7.30 9 -1 17 -0.50 7.00 20 2 6 3.20 6.70 20 -2 6 -2.70 7.70 20 -2 6 -1.60 7.10 18 2 8 3.30 6.70 18 -2 8 -1.70 6.20 18 -2 8 5.10 8.30 16 2 10 2.80 7.00 16 -2 10 3.70 6.00 14 2 12 3.00 6.60 14 -2 12 -0.10 6.40 12 2 14 4.30 7.00 12 -2 14 6.00 7.80 10 2 16 -4.60 7.00 10 -2 16 17.70 8.20 17 3 9 38.00 10.50 17 -3 9 64.59 13.10 15 3 11 29.20 9.30 15 -3 11 37.00 10.10 13 3 13 58.99 11.10 13 -3 13 25.80 9.40 18 0 9 3.00 7.80 18 0 9 -1.70 6.40 16 0 11 -2.90 6.90 14 0 13 7.30 7.40 17 1 10 27.70 10.80 17 1 10 32.10 10.10 17 -1 10 33.20 10.40 17 -1 10 24.50 10.40 15 1 12 72.19 12.60 15 -1 12 84.59 13.90 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 76970 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_complex_2_287K _database_code_depnum_ccdc_archive 'CCDC 2363649' loop_ _audit_author_name _audit_author_address 'Guang Wu' ;UCSB United States of America ; _audit_update_record ; 2024-06-18 deposited with the CCDC. 2024-09-05 downloaded from the CCDC. ; _audit_creation_method SHELXL-2017/1 _shelx_SHELXL_version_number 2017/1 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H56 Fe N4' _chemical_formula_weight 696.77 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.477(12) _cell_length_b 9.781(5) _cell_length_c 21.869(16) _cell_angle_alpha 90 _cell_angle_beta 122.075(8) _cell_angle_gamma 90 _cell_volume 4255(5) _cell_formula_units_Z 4 _cell_measurement_temperature 287(2) _cell_measurement_reflns_used 3951 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 23.81 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.088 _exptl_crystal_F_000 1496 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.7 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.3 _exptl_absorpt_coefficient_mu 0.386 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5162 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details sadabs _exptl_absorpt_special_details ? _diffrn_ambient_temperature 287(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker KAPPA APEX2' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13888 _diffrn_reflns_av_unetI/netI 0.0662 _diffrn_reflns_av_R_equivalents 0.0631 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.047 _diffrn_reflns_theta_max 26.843 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.952 _diffrn_measured_fraction_theta_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.952 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.952 _diffrn_reflns_point_group_measured_fraction_full 0.978 _reflns_number_total 4352 _reflns_number_gt 3285 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+1.1504P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 4352 _refine_ls_number_parameters 228 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0779 _refine_ls_R_factor_gt 0.0581 _refine_ls_wR_factor_ref 0.1607 _refine_ls_wR_factor_gt 0.1466 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 0.500000 0.87031(4) 0.250000 0.03409(18) Uani 1 2 d S T P . . N2 N 0.42621(11) 0.83913(19) 0.25259(10) 0.0406(5) Uani 1 1 d . . . . . N1 N 0.54935(11) 0.88148(18) 0.34488(10) 0.0405(5) Uani 1 1 d . . . . . C12 C 0.38594(13) 0.7580(2) 0.25526(12) 0.0397(5) Uani 1 1 d . . . . . C17 C 0.39653(14) 0.6055(2) 0.25739(13) 0.0440(6) Uani 1 1 d . . . . . C1 C 0.58419(13) 0.8863(2) 0.41261(12) 0.0407(6) Uani 1 1 d . . . . . C6 C 0.60142(14) 0.7535(3) 0.45365(13) 0.0487(6) Uani 1 1 d . . . . . C2 C 0.61007(15) 1.0253(3) 0.45249(14) 0.0541(7) Uani 1 1 d . . . . . C22 C 0.34768(16) 0.5142(3) 0.20870(18) 0.0680(8) Uani 1 1 d . . . . . H22 H 0.305720 0.546435 0.172799 0.082 Uiso 1 1 calc R U . . . C13 C 0.32787(15) 0.8169(3) 0.26143(16) 0.0541(7) Uani 1 1 d . . . . . C11 C 0.63741(19) 0.6558(3) 0.44316(19) 0.0723(9) Uani 1 1 d . . . . . H11 H 0.652783 0.674959 0.412681 0.087 Uiso 1 1 calc R U . . . C20 C 0.4219(2) 0.3241(3) 0.2656(2) 0.0798(11) Uani 1 1 d . . . . . H20 H 0.430249 0.230583 0.268787 0.096 Uiso 1 1 calc R U . . . C21 C 0.3617(2) 0.3753(3) 0.2138(2) 0.0839(11) Uani 1 1 d . . . . . H21 H 0.328747 0.315786 0.180783 0.101 Uiso 1 1 calc R U . . . C18 C 0.45765(17) 0.5523(3) 0.30878(18) 0.0751(10) Uani 1 1 d . . . . . H18 H 0.491354 0.610981 0.341432 0.090 Uiso 1 1 calc R U . . . C3 C 0.6726(2) 1.0081(4) 0.52658(19) 0.0975(13) Uani 1 1 d . . . . . H3A H 0.687858 1.096108 0.548937 0.146 Uiso 1 1 calc R U . . . H3B H 0.707192 0.965604 0.522241 0.146 Uiso 1 1 calc R U . . . H3C H 0.662637 0.951764 0.555645 0.146 Uiso 1 1 calc R U . . . C15 C 0.3244(2) 0.7386(4) 0.3203(2) 0.0856(11) Uani 1 1 d . . . . . H15A H 0.367651 0.740466 0.364402 0.128 Uiso 1 1 calc R U . . . H15B H 0.311552 0.645552 0.305355 0.128 Uiso 1 1 calc R U . . . H15C H 0.291771 0.780949 0.327959 0.128 Uiso 1 1 calc R U . . . C7 C 0.5790(2) 0.7220(4) 0.49919(19) 0.0823(11) Uani 1 1 d . . . . . H7 H 0.554495 0.785644 0.507576 0.099 Uiso 1 1 calc R U . . . C19 C 0.4704(2) 0.4129(4) 0.3132(2) 0.0980(14) Uani 1 1 d . . . . . H19 H 0.512197 0.379496 0.348791 0.118 Uiso 1 1 calc R U . . . C14 C 0.26006(18) 0.8026(5) 0.1904(2) 0.0969(13) Uani 1 1 d . . . . . H14A H 0.226032 0.848729 0.194302 0.145 Uiso 1 1 calc R U . . . H14B H 0.248734 0.707505 0.180360 0.145 Uiso 1 1 calc R U . . . H14C H 0.262871 0.842523 0.151994 0.145 Uiso 1 1 calc R U . . . C9 C 0.6291(3) 0.4997(4) 0.5207(2) 0.1040(15) Uani 1 1 d . . . . . H9 H 0.638265 0.414462 0.542863 0.125 Uiso 1 1 calc R U . . . C8 C 0.5936(3) 0.5932(5) 0.5326(2) 0.1070(16) Uani 1 1 d . . . . . H8 H 0.578593 0.571997 0.563205 0.128 Uiso 1 1 calc R U . . . C10 C 0.6513(2) 0.5305(4) 0.4765(3) 0.1015(14) Uani 1 1 d . . . . . H10 H 0.676083 0.466500 0.468706 0.122 Uiso 1 1 calc R U . . . C4 C 0.5548(2) 1.0920(4) 0.4599(3) 0.1078(15) Uani 1 1 d . . . . . H4A H 0.545867 1.035889 0.489919 0.162 Uiso 1 1 calc R U . . . H4C H 0.514614 1.101061 0.413103 0.162 Uiso 1 1 calc R U . . . H4B H 0.569494 1.180744 0.481490 0.162 Uiso 1 1 calc R U . . . C16 C 0.3417(2) 0.9669(4) 0.2834(3) 0.0975(14) Uani 1 1 d . . . . . H16A H 0.308199 1.000682 0.292024 0.146 Uiso 1 1 calc R U . . . H16B H 0.340340 1.018868 0.245401 0.146 Uiso 1 1 calc R U . . . H16C H 0.385349 0.975612 0.326631 0.146 Uiso 1 1 calc R U . . . C5 C 0.6231(3) 1.1215(4) 0.4064(2) 0.1065(16) Uani 1 1 d . . . . . H5A H 0.637388 1.208884 0.429749 0.160 Uiso 1 1 calc R U . . . H5B H 0.582514 1.132545 0.359978 0.160 Uiso 1 1 calc R U . . . H5C H 0.657542 1.083827 0.400321 0.160 Uiso 1 1 calc R U . . . 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 0.0392(4) 0.0363(3) 0.0270(2) 0.000 0.0178(2) 0.000 N2 0.0421(14) 0.0475(11) 0.0310(10) 0.0018(8) 0.0185(10) 0.0014(9) N1 0.0407(13) 0.0470(11) 0.0335(10) 0.0002(8) 0.0195(10) 0.0022(9) C12 0.0390(15) 0.0484(13) 0.0321(11) 0.0031(9) 0.0193(11) 0.0003(11) C17 0.0445(17) 0.0507(13) 0.0403(13) -0.0028(10) 0.0248(12) -0.0071(11) C1 0.0399(15) 0.0508(13) 0.0298(11) -0.0005(9) 0.0174(11) 0.0016(10) C6 0.0501(18) 0.0569(14) 0.0300(12) 0.0030(10) 0.0151(12) -0.0067(12) C2 0.063(2) 0.0546(14) 0.0396(13) -0.0089(11) 0.0235(14) -0.0055(13) C22 0.051(2) 0.0676(18) 0.073(2) -0.0145(15) 0.0246(17) -0.0076(15) C13 0.0507(19) 0.0601(15) 0.0580(17) 0.0023(13) 0.0332(15) 0.0020(13) C11 0.090(3) 0.0594(18) 0.074(2) 0.0106(15) 0.048(2) 0.0077(16) C20 0.098(3) 0.0473(16) 0.095(3) -0.0033(17) 0.052(3) -0.0040(19) C21 0.088(3) 0.064(2) 0.104(3) -0.0312(19) 0.055(3) -0.030(2) C18 0.067(2) 0.0477(16) 0.069(2) -0.0026(14) 0.0082(18) -0.0021(14) C3 0.096(3) 0.088(3) 0.061(2) -0.0186(18) 0.009(2) -0.020(2) C15 0.106(3) 0.101(3) 0.089(3) 0.007(2) 0.079(3) 0.007(2) C7 0.097(3) 0.097(3) 0.069(2) 0.0101(18) 0.055(2) -0.010(2) C19 0.094(3) 0.0533(18) 0.094(3) 0.0077(18) 0.014(2) 0.0097(19) C14 0.054(3) 0.144(4) 0.080(3) 0.006(2) 0.027(2) 0.029(2) C9 0.140(4) 0.070(2) 0.067(2) 0.0200(19) 0.031(3) -0.019(2) C8 0.144(5) 0.116(3) 0.070(2) 0.017(2) 0.063(3) -0.034(3) C10 0.127(4) 0.063(2) 0.104(3) 0.020(2) 0.055(3) 0.014(2) C4 0.111(4) 0.091(3) 0.135(4) -0.043(3) 0.074(3) -0.001(2) C16 0.104(3) 0.070(2) 0.159(4) -0.012(2) 0.098(3) 0.008(2) C5 0.174(5) 0.069(2) 0.082(3) -0.0157(18) 0.071(3) -0.044(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N1 1.763(2) 2_655 ? Fe1 N1 1.763(2) . ? Fe1 N2 1.789(2) . ? Fe1 N2 1.789(2) 2_655 ? N2 C12 1.259(3) . ? N1 C1 1.256(3) . ? C12 C17 1.509(3) . ? C12 C13 1.551(4) . ? C17 C18 1.371(4) . ? C17 C22 1.396(4) . ? C1 C6 1.507(3) . ? C1 C2 1.554(3) . ? C6 C11 1.373(4) . ? C6 C7 1.386(4) . ? C2 C3 1.511(5) . ? C2 C5 1.525(4) . ? C2 C4 1.536(5) . ? C22 C21 1.388(5) . ? C22 H22 0.9300 . ? C13 C16 1.525(5) . ? C13 C14 1.530(5) . ? C13 C15 1.537(4) . ? C11 C10 1.375(5) . ? C11 H11 0.9300 . ? C20 C21 1.354(5) . ? C20 C19 1.369(5) . ? C20 H20 0.9300 . ? C21 H21 0.9300 . ? C18 C19 1.389(4) . ? C18 H18 0.9300 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C7 C8 1.404(6) . ? C7 H7 0.9300 . ? C19 H19 0.9300 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C9 C10 1.353(6) . ? C9 C8 1.353(6) . ? C9 H9 0.9300 . ? C8 H8 0.9300 . ? C10 H10 0.9300 . ? C4 H4A 0.9600 . ? C4 H4C 0.9600 . ? C4 H4B 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? 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 N1 Fe1 N1 172.90(12) 2_655 . ? N1 Fe1 N2 90.33(9) 2_655 . ? N1 Fe1 N2 90.88(10) . . ? N1 Fe1 N2 90.88(10) 2_655 2_655 ? N1 Fe1 N2 90.33(9) . 2_655 ? N2 Fe1 N2 160.37(12) . 2_655 ? C12 N2 Fe1 150.71(19) . . ? C1 N1 Fe1 178.54(18) . . ? N2 C12 C17 120.6(2) . . ? N2 C12 C13 119.1(2) . . ? C17 C12 C13 120.2(2) . . ? C18 C17 C22 117.4(3) . . ? C18 C17 C12 118.9(2) . . ? C22 C17 C12 123.6(3) . . ? N1 C1 C6 118.1(2) . . ? N1 C1 C2 120.7(2) . . ? C6 C1 C2 121.2(2) . . ? C11 C6 C7 117.8(3) . . ? C11 C6 C1 119.6(2) . . ? C7 C6 C1 122.4(3) . . ? C3 C2 C5 110.8(3) . . ? C3 C2 C4 109.2(3) . . ? C5 C2 C4 106.6(3) . . ? C3 C2 C1 111.9(2) . . ? C5 C2 C1 109.0(2) . . ? C4 C2 C1 109.3(3) . . ? C21 C22 C17 120.1(3) . . ? C21 C22 H22 120.0 . . ? C17 C22 H22 120.0 . . ? C16 C13 C14 109.9(3) . . ? C16 C13 C15 108.2(3) . . ? C14 C13 C15 108.4(3) . . ? C16 C13 C12 109.6(2) . . ? C14 C13 C12 111.5(2) . . ? C15 C13 C12 109.2(2) . . ? C6 C11 C10 121.7(3) . . ? C6 C11 H11 119.1 . . ? C10 C11 H11 119.1 . . ? C21 C20 C19 118.6(3) . . ? C21 C20 H20 120.7 . . ? C19 C20 H20 120.7 . . ? C20 C21 C22 121.8(3) . . ? C20 C21 H21 119.1 . . ? C22 C21 H21 119.1 . . ? C17 C18 C19 121.5(3) . . ? C17 C18 H18 119.3 . . ? C19 C18 H18 119.3 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C6 C7 C8 119.6(4) . . ? C6 C7 H7 120.2 . . ? C8 C7 H7 120.2 . . ? C20 C19 C18 120.6(4) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C10 C9 C8 119.8(4) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C8 C7 120.7(4) . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C9 C10 C11 120.3(4) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? H4C C4 H4B 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? _refine_diff_density_max 0.347 _refine_diff_density_min -0.941 _refine_diff_density_rms 0.070 _shelx_res_file ; TITL full_a.res in C2/c full_a.res created by SHELXL-2017/1 at 15:28:06 on 22-Aug-2023 CELL 0.71073 23.4768 9.7809 21.8688 90.000 122.075 90.000 ZERR 4.000 0.0120 0.0052 0.0165 0.000 0.008 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C Fe N H UNIT 176 4 16 224 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 TEMP 14.460 WGHT 0.092300 1.150400 FVAR 0.21146 FE1 2 0.500000 0.870312 0.250000 10.50000 0.03924 0.03630 = 0.02699 0.00000 0.01776 0.00000 N2 3 0.426209 0.839132 0.252593 11.00000 0.04207 0.04747 = 0.03101 0.00184 0.01847 0.00136 N1 3 0.549347 0.881475 0.344884 11.00000 0.04070 0.04696 = 0.03350 0.00020 0.01945 0.00221 C12 1 0.385942 0.757964 0.255255 11.00000 0.03903 0.04845 = 0.03213 0.00308 0.01926 0.00026 C17 1 0.396526 0.605486 0.257387 11.00000 0.04448 0.05074 = 0.04027 -0.00276 0.02477 -0.00709 C1 1 0.584188 0.886294 0.412608 11.00000 0.03994 0.05076 = 0.02979 -0.00048 0.01744 0.00158 C6 1 0.601425 0.753533 0.453653 11.00000 0.05012 0.05687 = 0.03002 0.00296 0.01511 -0.00672 C2 1 0.610069 1.025297 0.452486 11.00000 0.06267 0.05457 = 0.03956 -0.00887 0.02352 -0.00551 C22 1 0.347676 0.514163 0.208699 11.00000 0.05124 0.06765 = 0.07269 -0.01447 0.02457 -0.00758 AFIX 43 H22 4 0.305720 0.546435 0.172799 11.00000 -1.20000 AFIX 0 C13 1 0.327869 0.816861 0.261432 11.00000 0.05067 0.06006 = 0.05797 0.00227 0.03322 0.00205 C11 1 0.637412 0.655826 0.443158 11.00000 0.08966 0.05939 = 0.07417 0.01059 0.04785 0.00769 AFIX 43 H11 4 0.652783 0.674959 0.412681 11.00000 -1.20000 AFIX 0 C20 1 0.421943 0.324089 0.265614 11.00000 0.09833 0.04729 = 0.09487 -0.00331 0.05208 -0.00399 AFIX 43 H20 4 0.430249 0.230583 0.268787 11.00000 -1.20000 AFIX 0 C21 1 0.361662 0.375293 0.213817 11.00000 0.08846 0.06437 = 0.10402 -0.03123 0.05456 -0.02951 AFIX 43 H21 4 0.328747 0.315786 0.180783 11.00000 -1.20000 AFIX 0 C18 1 0.457655 0.552325 0.308784 11.00000 0.06726 0.04768 = 0.06910 -0.00258 0.00821 -0.00213 AFIX 43 H18 4 0.491354 0.610981 0.341432 11.00000 -1.20000 AFIX 0 C3 1 0.672646 1.008127 0.526584 11.00000 0.09554 0.08836 = 0.06061 -0.01857 0.00902 -0.01997 AFIX 137 H3A 4 0.687858 1.096108 0.548937 11.00000 -1.50000 H3B 4 0.707192 0.965604 0.522241 11.00000 -1.50000 H3C 4 0.662637 0.951764 0.555645 11.00000 -1.50000 AFIX 0 C15 1 0.324383 0.738613 0.320313 11.00000 0.10617 0.10079 = 0.08942 0.00709 0.07865 0.00715 AFIX 137 H15A 4 0.367651 0.740466 0.364402 11.00000 -1.50000 H15B 4 0.311552 0.645552 0.305355 11.00000 -1.50000 H15C 4 0.291771 0.780949 0.327959 11.00000 -1.50000 AFIX 0 C7 1 0.579011 0.721961 0.499193 11.00000 0.09707 0.09727 = 0.06916 0.01005 0.05539 -0.00974 AFIX 43 H7 4 0.554495 0.785644 0.507576 11.00000 -1.20000 AFIX 0 C19 1 0.470375 0.412869 0.313185 11.00000 0.09352 0.05334 = 0.09386 0.00765 0.01381 0.00968 AFIX 43 H19 4 0.512197 0.379496 0.348791 11.00000 -1.20000 AFIX 0 C14 1 0.260063 0.802574 0.190409 11.00000 0.05354 0.14441 = 0.07998 0.00570 0.02676 0.02882 AFIX 137 H14A 4 0.226032 0.848729 0.194302 11.00000 -1.50000 H14B 4 0.248734 0.707505 0.180360 11.00000 -1.50000 H14C 4 0.262871 0.842523 0.151994 11.00000 -1.50000 AFIX 0 C9 1 0.629114 0.499673 0.520713 11.00000 0.13998 0.07003 = 0.06682 0.02005 0.03111 -0.01933 AFIX 43 H9 4 0.638265 0.414462 0.542863 11.00000 -1.20000 AFIX 0 C8 1 0.593557 0.593235 0.532582 11.00000 0.14367 0.11642 = 0.06993 0.01700 0.06289 -0.03430 AFIX 43 H8 4 0.578593 0.571997 0.563205 11.00000 -1.20000 AFIX 0 C10 1 0.651305 0.530463 0.476536 11.00000 0.12743 0.06306 = 0.10391 0.01958 0.05466 0.01384 AFIX 43 H10 4 0.676083 0.466500 0.468706 11.00000 -1.20000 AFIX 0 C4 1 0.554834 1.092000 0.459949 11.00000 0.11110 0.09092 = 0.13454 -0.04285 0.07410 -0.00108 AFIX 137 H4A 4 0.545867 1.035889 0.489919 11.00000 -1.50000 H4C 4 0.514614 1.101061 0.413103 11.00000 -1.50000 H4B 4 0.569494 1.180744 0.481490 11.00000 -1.50000 AFIX 0 C16 1 0.341722 0.966895 0.283406 11.00000 0.10429 0.07007 = 0.15950 -0.01168 0.09793 0.00777 AFIX 137 H16A 4 0.308199 1.000682 0.292024 11.00000 -1.50000 H16B 4 0.340340 1.018868 0.245401 11.00000 -1.50000 H16C 4 0.385349 0.975612 0.326631 11.00000 -1.50000 AFIX 0 C5 1 0.623083 1.121549 0.406363 11.00000 0.17355 0.06901 = 0.08212 -0.01573 0.07139 -0.04361 AFIX 137 H5A 4 0.637388 1.208884 0.429749 11.00000 -1.50000 H5B 4 0.582514 1.132545 0.359978 11.00000 -1.50000 H5C 4 0.657542 1.083827 0.400321 11.00000 -1.50000 AFIX 0 HKLF 4 REM full_a.res in C2/c REM R1 = 0.0581 for 3285 Fo > 4sig(Fo) and 0.0779 for all 4352 data REM 228 parameters refined using 0 restraints END WGHT 0.1009 0.1768 REM Highest difference peak 0.347, deepest hole -0.941, 1-sigma level 0.070 Q1 1 0.5000 0.9756 0.2500 10.50000 0.05 0.35 Q2 1 0.2798 0.8909 0.1718 11.00000 0.05 0.33 Q3 1 0.5000 0.7736 0.2500 10.50000 0.05 0.31 Q4 1 0.6965 1.0193 0.4774 11.00000 0.05 0.28 Q5 1 0.5694 1.1236 0.4137 11.00000 0.05 0.27 Q6 1 0.5436 1.1520 0.3509 11.00000 0.05 0.26 Q7 1 0.4556 0.8124 0.2500 11.00000 0.05 0.25 Q8 1 0.7144 0.4007 0.5700 11.00000 0.05 0.23 Q9 1 0.6250 0.9985 0.5355 11.00000 0.05 0.23 Q10 1 0.7110 1.1913 0.5986 11.00000 0.05 0.22 Q11 1 0.3523 0.7810 0.2546 11.00000 0.05 0.22 Q12 1 0.4191 0.8947 0.2474 11.00000 0.05 0.21 Q13 1 0.2481 0.7688 0.2913 11.00000 0.05 0.20 Q14 1 0.7169 1.2635 0.5710 11.00000 0.05 0.20 Q15 1 0.2706 0.3451 0.1811 11.00000 0.05 0.19 Q16 1 0.5769 1.2712 0.4273 11.00000 0.05 0.19 Q17 1 0.7186 0.4781 0.5802 11.00000 0.05 0.19 Q18 1 0.2940 0.5393 0.2071 11.00000 0.05 0.19 Q19 1 0.2102 0.7717 0.2027 11.00000 0.05 0.19 Q20 1 0.7294 1.1198 0.4273 11.00000 0.05 0.18 ; _shelx_res_checksum 81729 _shelx_hkl_file ; -4 0 4 2981.80 228.98 4 0 -4 3242.48 228.98 -6 0 6 428.06 30.20 6 0 -6 385.06 30.10 -8 0 8 2.30 0.80 8 0 -8 3.00 1.10 8 0 -8 2.20 0.70 10 0 -10 1141.19 84.59 -10 0 10 1182.08 84.19 10 0 -10 1092.69 84.09 -12 0 12 492.85 36.80 -14 0 14 35.70 3.50 16 0 -16 124.39 10.10 -16 0 16 104.19 9.20 18 0 -18 45.20 5.80 -18 0 18 45.90 4.50 -20 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4 3 0.50 2.50 18 4 5 1.60 2.60 16 4 7 -0.30 2.70 14 4 9 4.10 2.70 12 4 11 0.70 2.80 10 4 13 0.30 2.30 8 4 15 0.20 2.40 6 4 17 -0.10 2.50 6 -4 17 2.50 2.10 6 -4 17 1.50 2.20 4 4 19 2.20 2.50 -4 -4 -19 0.90 1.80 4 -4 19 -0.30 2.10 2 4 21 5.10 2.90 2 -4 21 5.70 2.70 21 5 2 4.00 3.00 19 5 4 2.00 2.90 17 5 6 2.90 2.70 15 5 8 -1.10 2.60 15 -5 8 -0.30 2.60 13 5 10 0.10 2.60 11 5 12 7.60 3.50 9 5 14 15.00 4.10 7 5 16 4.60 3.30 5 5 18 7.40 3.70 5 -5 18 6.70 2.50 20 -6 3 4.10 3.30 18 6 5 -1.00 2.50 18 -6 5 1.50 2.80 16 6 7 4.40 2.70 16 -6 7 1.50 2.60 14 6 9 7.90 3.50 14 -6 9 5.40 3.30 12 6 11 15.50 4.20 10 6 13 5.20 3.10 8 6 15 9.10 3.90 18 0 6 26.80 4.40 16 0 8 5.20 2.60 14 0 10 7.10 2.70 12 0 12 25.40 4.30 10 0 14 58.59 6.80 8 0 16 40.70 5.40 6 0 18 0.60 2.50 4 0 20 -0.50 2.60 2 0 22 24.20 4.40 21 1 3 1.00 2.60 19 1 5 10.40 3.20 17 1 7 4.30 2.60 15 1 9 0.40 2.30 15 -1 9 2.20 2.20 13 1 11 12.40 3.30 13 -1 11 9.60 2.80 11 1 13 30.30 4.80 11 -1 13 36.80 4.80 9 1 15 32.10 4.90 9 -1 15 26.10 4.20 7 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3.10 16 -6 8 -1.20 2.60 14 6 10 6.60 3.40 14 -6 10 5.80 3.40 12 6 12 5.70 3.60 18 0 7 -1.60 3.20 16 0 9 -2.60 2.10 14 0 11 2.20 2.40 12 0 13 1.00 2.30 10 0 15 -2.30 2.30 8 0 17 -1.50 2.10 6 0 19 2.70 2.80 4 0 21 4.20 2.80 19 1 6 1.00 2.60 17 1 8 2.60 2.70 15 1 10 11.30 3.40 15 -1 10 11.40 3.10 13 1 12 21.60 4.00 13 -1 12 12.10 3.30 11 1 14 10.10 3.40 11 -1 14 9.80 3.00 9 1 16 12.30 3.70 9 -1 16 13.50 3.40 7 1 18 1.70 2.70 7 -1 18 2.10 2.60 5 1 20 1.00 2.70 5 -1 20 1.00 2.70 22 2 3 -0.90 2.50 20 2 5 0.20 2.40 18 2 7 7.30 3.00 16 2 9 20.40 4.30 14 2 11 36.00 5.50 12 2 13 26.70 4.80 12 -2 13 32.80 4.60 10 2 15 12.80 3.80 10 -2 15 15.10 3.40 8 2 17 19.10 4.00 8 -2 17 7.60 3.00 6 2 19 6.50 3.40 6 -2 19 12.70 3.40 23 3 2 2.50 2.80 21 3 4 -1.20 2.60 19 3 6 4.90 2.90 17 3 8 3.50 3.00 15 3 10 9.70 3.50 13 3 12 13.20 4.00 11 3 14 2.10 2.90 9 3 16 6.80 3.40 9 -3 16 3.40 2.50 7 3 18 15.90 4.00 7 -3 18 8.90 3.00 20 4 5 -1.30 2.70 18 4 7 1.80 2.90 16 4 9 -1.90 2.60 14 4 11 3.00 3.20 12 4 13 1.40 3.00 10 4 15 0.40 3.10 8 4 17 -2.30 2.70 17 5 8 -1.00 2.70 15 5 10 10.00 3.70 13 5 12 6.10 3.50 11 5 14 4.00 3.40 16 0 10 15.80 3.70 14 0 12 47.30 6.10 12 0 14 35.10 5.20 10 0 16 10.40 3.30 8 0 18 7.10 3.10 19 1 7 6.00 3.20 17 1 9 8.30 3.30 15 1 11 5.30 2.90 13 1 13 31.60 4.90 13 -1 13 23.10 4.20 11 1 15 11.80 3.60 11 -1 15 16.90 3.50 9 1 17 3.30 2.90 9 -1 17 3.90 2.90 7 1 19 0.10 2.70 7 -1 19 -2.20 2.60 22 2 4 3.00 2.80 20 2 6 3.60 2.90 18 2 8 2.00 2.90 16 2 10 2.60 2.90 14 2 12 0.30 2.60 12 2 14 1.90 2.90 12 -2 14 -0.80 3.80 10 2 16 -4.60 2.50 10 -2 16 3.50 2.70 8 2 18 -2.40 2.70 8 -2 18 3.70 2.80 19 3 7 4.30 2.90 17 3 9 6.50 3.30 15 3 11 15.50 4.10 13 3 13 9.30 3.60 11 3 15 4.00 3.10 9 3 17 -0.20 2.90 16 4 10 6.50 3.30 14 4 12 18.60 4.60 12 4 14 8.20 3.40 16 0 11 -1.30 2.70 14 0 13 -0.60 2.40 12 0 15 -2.90 2.40 10 0 17 1.00 2.60 19 1 8 -4.60 2.30 17 1 10 4.60 3.10 15 1 12 15.20 4.00 13 1 14 21.30 4.40 13 -1 14 23.20 4.20 11 1 16 4.80 3.30 11 -1 16 4.70 3.10 18 2 9 12.90 3.90 16 2 11 9.80 3.70 14 2 13 30.40 5.20 12 2 15 14.80 3.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 11543