# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2021 ####################################################################### # # 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_Esser_MB256_2s1 _audit_block_doi 10.5517/ccdc.csd.cc1ln9j2 _database_code_depnum_ccdc_archive 'CCDC 1479274' loop_ _audit_author_name _audit_author_address 'Daniel Kratzert' 'University of Freiburg' _audit_update_record ; 2016-05-11 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method SHELXL-2014/7 _shelx_SHELXL_version_number 2014/7 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H20 Br2' _chemical_formula_sum 'C30 H20 Br2' _chemical_formula_weight 540.28 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' Br Br -0.2901 2.4595 '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/n' _space_group_name_Hall '-P 2yn' _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+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.8475(8) _cell_length_b 7.3631(4) _cell_length_c 12.8990(8) _cell_angle_alpha 90 _cell_angle_beta 101.211(3) _cell_angle_gamma 90 _cell_volume 1103.76(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9899 _cell_measurement_theta_min 5.200 _cell_measurement_theta_max 71.375 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.626 _exptl_crystal_F_000 540 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.060 _exptl_absorpt_coefficient_mu 3.689 _shelx_estimated_absorpt_T_min 0.497 _shelx_estimated_absorpt_T_max 0.809 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5601 _exptl_absorpt_correction_T_max 0.7471 _exptl_absorpt_process_details SADABS-2014/5 _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'INCOATEC Mo Microsource' _diffrn_measurement_device_type 'Bruker SMART APEXII QUAZAR' _diffrn_measurement_method 'Omega and Phi Scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 19418 _diffrn_reflns_av_unetI/netI 0.0219 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.137 _diffrn_reflns_theta_max 36.154 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.836 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.836 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.836 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 4425 _reflns_number_gt 4010 _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 APEXII _computing_cell_refinement 'SAINT V8.37A' _computing_data_reduction 'SAINT V8.37A' _computing_structure_solution 'SHELXL-2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _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^)+(0.0149P)^2^+1.4104P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _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 4425 _refine_ls_number_parameters 193 _refine_ls_number_restraints 106 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0344 _refine_ls_wR_factor_ref 0.0765 _refine_ls_wR_factor_gt 0.0754 _refine_ls_goodness_of_fit_ref 1.320 _refine_ls_restrained_S_all 1.306 _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 Br1 Br 0.10148(2) 0.46265(3) 0.11073(2) 0.01747(5) Uani 1 1 d . . . . . C1 C 0.82561(16) 0.5575(3) 0.42489(15) 0.0149(3) Uani 0.936(3) 1 d D U P A 1 C2 C 0.90783(18) 0.5036(3) 0.36669(18) 0.0195(4) Uani 0.936(3) 1 d D U P A 1 H2 H 0.9691 0.5840 0.3614 0.023 Uiso 0.936(3) 1 calc R U P A 1 C3 C 0.9029(2) 0.3365(3) 0.31638(17) 0.0212(4) Uani 0.936(3) 1 d D U P A 1 H3 H 0.9604 0.3035 0.2779 0.025 Uiso 0.936(3) 1 calc R U P A 1 C4 C 0.81320(18) 0.2176(3) 0.32260(16) 0.0186(4) Uani 0.936(3) 1 d D U P A 1 H4 H 0.8086 0.1033 0.2879 0.022 Uiso 0.936(3) 1 calc R U P A 1 C5 C 0.73049(17) 0.2675(3) 0.37995(15) 0.0158(4) Uani 0.936(3) 1 d D U P A 1 H5 H 0.6691 0.1865 0.3841 0.019 Uiso 0.936(3) 1 calc R U P A 1 C6 C 0.73590(16) 0.4356(3) 0.43184(15) 0.0127(3) Uani 0.936(3) 1 d D U P A 1 C15 C 0.83017(19) 0.7449(3) 0.47073(18) 0.0213(4) Uani 0.936(3) 1 d D U P A 1 H15A H 0.7519 0.7928 0.4635 0.032 Uiso 0.936(3) 1 calc R U P A 1 H15B H 0.8750 0.8241 0.4329 0.032 Uiso 0.936(3) 1 calc R U P A 1 H15C H 0.8666 0.7403 0.5457 0.032 Uiso 0.936(3) 1 calc R U P A 1 C1A C 0.766(2) 0.356(3) 0.3739(19) 0.0149(3) Uani 0.064(3) 1 d D U P A 2 C2A C 0.857(2) 0.377(3) 0.3197(19) 0.018(4) Uani 0.064(3) 1 d D U P A 2 H2A H 0.8726 0.2834 0.2737 0.022 Uiso 0.064(3) 1 calc R U P A 2 C3A C 0.923(2) 0.532(4) 0.333(3) 0.0212(4) Uani 0.064(3) 1 d D U P A 2 H3A H 0.9847 0.5438 0.2959 0.025 Uiso 0.064(3) 1 calc R U P A 2 C4A C 0.902(2) 0.673(3) 0.3986(19) 0.017(4) Uani 0.064(3) 1 d D U P A 2 H4A H 0.9465 0.7812 0.4048 0.020 Uiso 0.064(3) 1 calc R U P A 2 C5A C 0.8156(19) 0.651(3) 0.4545(18) 0.012(4) Uani 0.064(3) 1 d D U P A 2 H5A H 0.8019 0.7430 0.5022 0.014 Uiso 0.064(3) 1 calc R U P A 2 C6A C 0.748(2) 0.496(3) 0.442(2) 0.0127(3) Uani 0.064(3) 1 d D U P A 2 C15A C 0.700(2) 0.182(3) 0.365(2) 0.017(4) Uani 0.064(3) 1 d D U P A 2 H15D H 0.6258 0.1986 0.3159 0.025 Uiso 0.064(3) 1 calc R U P A 2 H15E H 0.6859 0.1464 0.4342 0.025 Uiso 0.064(3) 1 calc R U P A 2 H15F H 0.7439 0.0870 0.3373 0.025 Uiso 0.064(3) 1 calc R U P A 2 C7 C 0.64553(14) 0.4806(2) 0.49212(13) 0.0120(3) Uani 1 1 d D . . . . C8 C 0.52971(14) 0.4825(2) 0.45659(12) 0.0116(3) Uani 1 1 d . . . . . C9 C 0.44227(14) 0.4628(2) 0.36054(12) 0.0122(3) Uani 1 1 d . . . . . C10 C 0.33488(14) 0.4874(2) 0.39215(13) 0.0119(3) Uani 1 1 d . . . . . C11 C 0.23313(15) 0.4868(2) 0.31841(13) 0.0137(3) Uani 1 1 d . . . . . H11 H 0.1611 0.5037 0.3389 0.016 Uiso 1 1 calc R U . . . C12 C 0.24019(15) 0.4605(3) 0.21278(13) 0.0136(3) Uani 1 1 d . . . . . C13 C 0.34379(16) 0.4327(2) 0.18018(13) 0.0144(3) Uani 1 1 d . . . . . H13 H 0.3450 0.4126 0.1077 0.017 Uiso 1 1 calc R U . . . C14 C 0.44650(15) 0.4346(2) 0.25537(13) 0.0132(3) Uani 1 1 d . . . . . H14 H 0.5182 0.4167 0.2344 0.016 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 Br1 0.01531(8) 0.02117(9) 0.01376(8) -0.00072(7) -0.00259(5) 0.00103(7) C1 0.0129(7) 0.0161(9) 0.0158(7) 0.0028(6) 0.0033(6) 0.0018(6) C2 0.0146(8) 0.0214(10) 0.0246(10) 0.0040(7) 0.0088(7) 0.0006(7) C3 0.0169(9) 0.0254(11) 0.0238(9) 0.0017(8) 0.0102(8) 0.0047(8) C4 0.0181(9) 0.0216(10) 0.0168(8) -0.0027(7) 0.0053(7) 0.0036(7) C5 0.0134(8) 0.0196(10) 0.0148(7) -0.0015(7) 0.0034(6) 0.0006(7) C6 0.0105(7) 0.0170(10) 0.0108(7) 0.0010(6) 0.0021(5) 0.0014(6) C15 0.0210(9) 0.0175(10) 0.0267(10) -0.0004(8) 0.0081(8) -0.0005(8) C1A 0.0129(7) 0.0161(9) 0.0158(7) 0.0028(6) 0.0033(6) 0.0018(6) C2A 0.014(6) 0.028(6) 0.012(8) 0.007(5) 0.004(6) 0.007(5) C3A 0.0169(9) 0.0254(11) 0.0238(9) 0.0017(8) 0.0102(8) 0.0047(8) C4A 0.010(7) 0.027(6) 0.014(7) 0.008(5) 0.004(6) 0.006(5) C5A 0.011(7) 0.014(6) 0.010(7) 0.000(5) 0.003(6) 0.000(5) C6A 0.0105(7) 0.0170(10) 0.0108(7) 0.0010(6) 0.0021(5) 0.0014(6) C15A 0.021(9) 0.018(6) 0.012(10) 0.004(6) 0.001(7) 0.001(6) C7 0.0115(6) 0.0131(7) 0.0117(6) -0.0002(5) 0.0032(5) 0.0000(6) C8 0.0114(7) 0.0126(7) 0.0113(6) -0.0011(5) 0.0030(5) -0.0006(5) C9 0.0119(7) 0.0131(7) 0.0115(6) -0.0005(6) 0.0021(5) 0.0002(6) C10 0.0113(7) 0.0116(7) 0.0129(6) 0.0004(5) 0.0024(5) 0.0006(5) C11 0.0112(7) 0.0158(8) 0.0135(7) -0.0002(5) 0.0012(5) 0.0003(6) C12 0.0132(7) 0.0137(7) 0.0125(6) -0.0005(6) -0.0014(5) 0.0003(6) C13 0.0174(7) 0.0137(8) 0.0116(6) 0.0001(5) 0.0019(5) 0.0006(6) C14 0.0141(7) 0.0131(8) 0.0128(6) -0.0001(5) 0.0034(5) 0.0013(6) _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 Br1 C12 1.8954(16) . ? C1 C2 1.398(3) . ? C1 C6 1.407(3) . ? C1 C15 1.498(3) . ? C2 C3 1.386(3) . ? C2 H2 0.9500 . ? C3 C4 1.391(3) . ? C3 H3 0.9500 . ? C4 C5 1.387(3) . ? C4 H4 0.9500 . ? C5 C6 1.402(3) . ? C5 H5 0.9500 . ? C6 C7 1.478(2) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C1A C6A 1.398(16) . ? C1A C2A 1.404(17) . ? C1A C15A 1.492(17) . ? C2A C3A 1.382(18) . ? C2A H2A 0.9500 . ? C3A C4A 1.391(18) . ? C3A H3A 0.9500 . ? C4A C5A 1.372(17) . ? C4A H4A 0.9500 . ? C5A C6A 1.384(17) . ? C5A H5A 0.9500 . ? C6A C7 1.486(15) . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C15A H15F 0.9800 . ? C7 C8 1.360(2) . ? C7 C10 1.484(2) 3_666 ? C8 C8 1.457(3) 3_666 ? C8 C9 1.460(2) . ? C9 C14 1.383(2) . ? C9 C10 1.421(2) . ? C10 C11 1.383(2) . ? C10 C7 1.484(2) 3_666 ? C11 C12 1.395(2) . ? C11 H11 0.9500 . ? C12 C13 1.388(2) . ? C13 C14 1.401(2) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 117.84(19) . . ? C2 C1 C15 119.87(18) . . ? C6 C1 C15 122.14(17) . . ? C3 C2 C1 122.2(2) . . ? C3 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? C2 C3 C4 119.7(2) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 119.4(2) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? C4 C5 C6 121.12(19) . . ? C4 C5 H5 119.4 . . ? C6 C5 H5 119.4 . . ? C5 C6 C1 119.82(17) . . ? C5 C6 C7 118.59(17) . . ? C1 C6 C7 121.59(17) . . ? C1 C15 H15A 109.5 . . ? C1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C6A C1A C2A 117.1(16) . . ? C6A C1A C15A 123.1(17) . . ? C2A C1A C15A 119.6(18) . . ? C3A C2A C1A 120.3(19) . . ? C3A C2A H2A 119.9 . . ? C1A C2A H2A 119.9 . . ? C2A C3A C4A 121.8(19) . . ? C2A C3A H3A 119.1 . . ? C4A C3A H3A 119.1 . . ? C5A C4A C3A 118.3(19) . . ? C5A C4A H4A 120.9 . . ? C3A C4A H4A 120.9 . . ? C4A C5A C6A 120.7(18) . . ? C4A C5A H5A 119.7 . . ? C6A C5A H5A 119.7 . . ? C5A C6A C1A 121.9(15) . . ? C5A C6A C7 121.1(15) . . ? C1A C6A C7 116.7(14) . . ? C1A C15A H15D 109.5 . . ? C1A C15A H15E 109.5 . . ? H15D C15A H15E 109.5 . . ? C1A C15A H15F 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C8 C7 C6 127.72(15) . . ? C8 C7 C10 106.71(14) . 3_666 ? C6 C7 C10 125.24(15) . 3_666 ? C8 C7 C6A 135.1(12) . . ? C10 C7 C6A 116.4(11) 3_666 . ? C7 C8 C8 110.47(18) . 3_666 ? C7 C8 C9 142.03(16) . . ? C8 C8 C9 107.50(17) 3_666 . ? C14 C9 C10 120.39(15) . . ? C14 C9 C8 133.83(16) . . ? C10 C9 C8 105.72(14) . . ? C11 C10 C9 120.76(15) . . ? C11 C10 C7 129.59(16) . 3_666 ? C9 C10 C7 109.59(14) . 3_666 ? C10 C11 C12 117.56(16) . . ? C10 C11 H11 121.2 . . ? C12 C11 H11 121.2 . . ? C13 C12 C11 122.76(15) . . ? C13 C12 Br1 119.29(12) . . ? C11 C12 Br1 117.95(13) . . ? C12 C13 C14 119.28(15) . . ? C12 C13 H13 120.4 . . ? C14 C13 H13 120.4 . . ? C9 C14 C13 119.24(16) . . ? C9 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 0.2(3) . . . . ? C15 C1 C2 C3 -175.4(2) . . . . ? C1 C2 C3 C4 0.5(3) . . . . ? C2 C3 C4 C5 -0.5(3) . . . . ? C3 C4 C5 C6 -0.1(3) . . . . ? C4 C5 C6 C1 0.8(3) . . . . ? C4 C5 C6 C7 -179.70(18) . . . . ? C2 C1 C6 C5 -0.9(3) . . . . ? C15 C1 C6 C5 174.62(18) . . . . ? C2 C1 C6 C7 179.68(18) . . . . ? C15 C1 C6 C7 -4.8(3) . . . . ? C6A C1A C2A C3A -1(4) . . . . ? C15A C1A C2A C3A -176(3) . . . . ? C1A C2A C3A C4A 0(5) . . . . ? C2A C3A C4A C5A 2(5) . . . . ? C3A C4A C5A C6A -3(4) . . . . ? C4A C5A C6A C1A 1(5) . . . . ? C4A C5A C6A C7 -173(2) . . . . ? C2A C1A C6A C5A 1(4) . . . . ? C15A C1A C6A C5A 176(3) . . . . ? C2A C1A C6A C7 175(2) . . . . ? C15A C1A C6A C7 -11(4) . . . . ? C5 C6 C7 C8 -55.4(3) . . . . ? C1 C6 C7 C8 124.0(2) . . . . ? C5 C6 C7 C10 117.2(2) . . . 3_666 ? C1 C6 C7 C10 -63.4(3) . . . 3_666 ? C5A C6A C7 C8 108(2) . . . . ? C1A C6A C7 C8 -66(3) . . . . ? C5A C6A C7 C10 -54(3) . . . 3_666 ? C1A C6A C7 C10 132(2) . . . 3_666 ? C6 C7 C8 C8 174.65(19) . . . 3_666 ? C10 C7 C8 C8 1.0(2) 3_666 . . 3_666 ? C6A C7 C8 C8 -162.4(13) . . . 3_666 ? C6 C7 C8 C9 -5.9(4) . . . . ? C10 C7 C8 C9 -179.6(2) 3_666 . . . ? C6A C7 C8 C9 17.0(13) . . . . ? C7 C8 C9 C14 -1.9(4) . . . . ? C8 C8 C9 C14 177.6(2) 3_666 . . . ? C7 C8 C9 C10 -179.0(2) . . . . ? C8 C8 C9 C10 0.4(2) 3_666 . . . ? C14 C9 C10 C11 -1.1(3) . . . . ? C8 C9 C10 C11 176.54(16) . . . . ? C14 C9 C10 C7 -178.61(16) . . . 3_666 ? C8 C9 C10 C7 -0.98(19) . . . 3_666 ? C9 C10 C11 C12 0.2(3) . . . . ? C7 C10 C11 C12 177.22(17) 3_666 . . . ? C10 C11 C12 C13 1.0(3) . . . . ? C10 C11 C12 Br1 -179.15(13) . . . . ? C11 C12 C13 C14 -1.4(3) . . . . ? Br1 C12 C13 C14 178.77(13) . . . . ? C10 C9 C14 C13 0.7(3) . . . . ? C8 C9 C14 C13 -176.13(19) . . . . ? C12 C13 C14 C9 0.5(3) . . . . ? _refine_diff_density_max 0.851 _refine_diff_density_min -0.399 _refine_diff_density_rms 0.087 _shelx_res_file ; p21n.res created by SHELXL-2014/7 TITL Esser_MB256_2s1 in P2(1)/n REM Old TITL p21n in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.087, Rweak 0.005, Alpha 0.030, Orientation as input REM Formula found by SHELXT: C15 Br CELL 0.71073 11.8475 7.3631 12.8990 90.000 101.211 90.000 ZERR 2.000 0.0008 0.0004 0.0008 0.000 0.003 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H BR UNIT 60 40 4 EADP C3A C3 TEMP -173.150 SIZE 0.06 0.15 0.22 L.S. 10 BOND $H LIST 4 ACTA CONF SADI C7 C6 C7 C6A FMAP 2 PLAN 20 WGHT 0.014900 1.410400 FVAR 0.14682 0.93645 BR1 3 0.101479 0.462647 0.110731 11.00000 0.01531 0.02117 = 0.01376 -0.00072 -0.00259 0.00103 PART 1 21 C1 1 0.825612 0.557452 0.424893 21.00000 0.01285 0.01610 = 0.01582 0.00278 0.00333 0.00180 C2 1 0.907834 0.503552 0.366689 21.00000 0.01458 0.02144 = 0.02458 0.00396 0.00876 0.00064 AFIX 43 H2 2 0.969141 0.584036 0.361435 21.00000 -1.20000 AFIX 0 C3 1 0.902861 0.336531 0.316382 21.00000 0.01690 0.02543 = 0.02376 0.00175 0.01016 0.00467 AFIX 43 H3 2 0.960396 0.303475 0.277860 21.00000 -1.20000 AFIX 0 C4 1 0.813200 0.217609 0.322602 21.00000 0.01815 0.02161 = 0.01677 -0.00272 0.00530 0.00361 AFIX 43 H4 2 0.808647 0.103278 0.287906 21.00000 -1.20000 AFIX 0 C5 1 0.730490 0.267533 0.379947 21.00000 0.01343 0.01958 = 0.01479 -0.00150 0.00336 0.00062 AFIX 43 H5 2 0.669139 0.186501 0.384136 21.00000 -1.20000 AFIX 0 C6 1 0.735901 0.435587 0.431840 21.00000 0.01050 0.01697 = 0.01079 0.00100 0.00212 0.00136 C15 1 0.830168 0.744855 0.470729 21.00000 0.02102 0.01754 = 0.02673 -0.00042 0.00810 -0.00049 AFIX 137 H15A 2 0.751854 0.792755 0.463535 21.00000 -1.50000 H15B 2 0.874992 0.824067 0.432943 21.00000 -1.50000 H15C 2 0.866639 0.740340 0.545695 21.00000 -1.50000 AFIX 0 PART 0 SAME C1 > C15 REM SIMU C1 > C15A EADP C1 C1A EADP C6 C6A RIGU C1 > C15A PART 2 -21 C1A 1 0.765543 0.355854 0.373910 -21.00000 0.01285 0.01610 = 0.01582 0.00278 0.00333 0.00180 C2A 1 0.856599 0.376711 0.319656 -21.00000 0.01446 0.02753 = 0.01231 0.00671 0.00360 0.00728 AFIX 43 H2A 2 0.872615 0.283434 0.273721 -21.00000 -1.20000 AFIX 0 C3A 1 0.923063 0.532414 0.332788 -21.00000 0.01690 0.02543 = 0.02376 0.00175 0.01016 0.00467 AFIX 43 H3A 2 0.984701 0.543775 0.295855 -21.00000 -1.20000 AFIX 0 C4A 1 0.902098 0.672900 0.398639 -21.00000 0.00967 0.02693 = 0.01395 0.00770 0.00400 0.00580 AFIX 43 H4A 2 0.946520 0.781164 0.404788 -21.00000 -1.20000 AFIX 0 C5A 1 0.815578 0.650988 0.454474 -21.00000 0.01066 0.01422 = 0.01015 0.00006 0.00298 -0.00005 AFIX 43 H5A 2 0.801932 0.742989 0.502187 -21.00000 -1.20000 AFIX 0 C6A 1 0.747985 0.496257 0.442005 -21.00000 0.01050 0.01697 = 0.01079 0.00100 0.00212 0.00136 C15A 1 0.699644 0.182070 0.364543 -21.00000 0.02053 0.01753 = 0.01169 0.00395 0.00115 0.00105 AFIX 137 H15D 2 0.625775 0.198633 0.315947 -21.00000 -1.50000 H15E 2 0.685923 0.146375 0.434233 -21.00000 -1.50000 H15F 2 0.743937 0.087023 0.337295 -21.00000 -1.50000 AFIX 0 PART 0 C7 1 0.645530 0.480621 0.492119 11.00000 0.01152 0.01310 = 0.01172 -0.00018 0.00322 0.00001 C8 1 0.529713 0.482510 0.456594 11.00000 0.01135 0.01256 = 0.01128 -0.00105 0.00299 -0.00064 C9 1 0.442269 0.462753 0.360540 11.00000 0.01189 0.01314 = 0.01153 -0.00054 0.00208 0.00024 C10 1 0.334884 0.487437 0.392154 11.00000 0.01135 0.01161 = 0.01285 0.00045 0.00236 0.00063 C11 1 0.233131 0.486797 0.318409 11.00000 0.01120 0.01581 = 0.01353 -0.00023 0.00124 0.00033 AFIX 43 H11 2 0.161064 0.503677 0.338939 11.00000 -1.20000 AFIX 0 C12 1 0.240192 0.460458 0.212781 11.00000 0.01317 0.01368 = 0.01251 -0.00051 -0.00141 0.00032 C13 1 0.343789 0.432690 0.180178 11.00000 0.01736 0.01373 = 0.01161 0.00010 0.00186 0.00055 AFIX 43 H13 2 0.345047 0.412612 0.107660 11.00000 -1.20000 AFIX 0 C14 1 0.446500 0.434588 0.255373 11.00000 0.01408 0.01315 = 0.01275 -0.00014 0.00342 0.00128 AFIX 43 H14 2 0.518226 0.416732 0.234354 11.00000 -1.20000 AFIX 0 HKLF 4 REM Esser_MB256_2s1 in P2(1)/n REM R1 = 0.0344 for 4010 Fo > 4sig(Fo) and 0.0395 for all 4425 data REM 193 parameters refined using 106 restraints END WGHT 0.0149 1.4105 REM Highest difference peak 0.851, deepest hole -0.399, 1-sigma level 0.087 Q1 1 0.1459 0.4691 0.0707 11.00000 0.05 0.85 Q2 1 0.2997 0.4062 0.3338 11.00000 0.05 0.62 Q3 1 0.0593 0.4954 0.1491 11.00000 0.05 0.59 Q4 1 0.8603 0.5344 0.3895 11.00000 0.05 0.56 Q5 1 0.3965 0.4614 0.2170 11.00000 0.05 0.55 Q6 1 0.2834 0.4375 0.3475 11.00000 0.05 0.53 Q7 1 0.3860 0.4592 0.3774 11.00000 0.05 0.53 Q8 1 0.4955 0.4725 0.4057 11.00000 0.05 0.49 Q9 1 0.6877 0.4847 0.4580 11.00000 0.05 0.49 Q10 1 0.1097 0.3355 0.1077 11.00000 0.05 0.47 Q11 1 0.5916 0.4774 0.4690 11.00000 0.05 0.47 Q12 1 0.2920 0.4572 0.1946 11.00000 0.05 0.47 Q13 1 0.2361 0.4558 0.2677 11.00000 0.05 0.45 Q14 1 0.7812 0.2464 0.3582 11.00000 0.05 0.45 Q15 1 0.4522 0.4794 0.3081 11.00000 0.05 0.43 Q16 1 0.7254 0.3499 0.4091 11.00000 0.05 0.40 Q17 1 0.9011 0.4494 0.3224 11.00000 0.05 0.40 Q18 1 0.4951 0.5209 0.4918 11.00000 0.05 0.38 Q19 1 0.6580 0.5129 0.5440 11.00000 0.05 0.37 Q20 1 0.8443 0.3038 0.3146 11.00000 0.05 0.36 ; _shelx_res_checksum 73096 _shelx_hkl_file ; -1 0 0 0.02 0.01 -1 0 0 0.02 0.01 -1 0 0 0.04 0.01 1 0 0 0.03 0.01 2 0 0 36.01 0.92 -2 0 0 37.28 0.91 -2 0 0 33.05 0.92 -3 0 0 0.04 0.03 3 0 0 -0.01 0.03 -3 0 0 0.07 0.03 -4 0 0 155.33 3.93 4 0 0 146.87 3.91 4 0 0 159.31 3.92 -4 0 0 153.29 3.96 -5 0 0 0.23 0.05 5 0 0 0.19 0.06 -5 0 0 0.27 0.07 5 0 0 0.41 0.07 6 0 0 117.00 2.94 -6 0 0 113.48 2.93 -6 0 0 113.99 2.91 6 0 0 110.20 2.93 -7 0 0 0.10 0.08 7 0 0 0.28 0.08 7 0 0 0.02 0.08 -7 0 0 0.16 0.06 8 0 0 10.07 0.37 8 0 0 10.22 0.37 -8 0 0 10.55 0.33 -8 0 0 10.03 0.37 9 0 0 0.32 0.12 9 0 0 0.32 0.12 -9 0 0 0.34 0.12 -9 0 0 0.31 0.08 10 0 0 24.61 0.77 -10 0 0 25.24 0.77 -11 0 0 0.73 0.17 11 0 0 0.60 0.17 -12 0 0 23.54 0.78 -13 0 0 0.13 0.20 -14 0 0 53.94 1.57 -15 0 0 0.57 0.28 -16 0 0 19.83 0.81 -17 0 0 0.68 0.32 0 1 0 0.07 0.02 1 1 0 47.18 1.18 1 1 0 45.76 1.20 -1 1 0 46.60 1.18 1 1 0 45.86 1.18 2 -1 0 9.95 0.26 2 -1 0 10.51 0.27 -2 -1 0 9.95 0.29 -2 1 0 10.34 0.27 2 1 0 9.88 0.29 2 1 0 10.17 0.28 2 1 0 10.23 0.28 -2 1 0 9.54 0.27 -2 1 0 9.90 0.27 -3 -1 0 41.31 1.04 -3 -1 0 38.82 1.04 -3 1 0 37.48 1.03 3 1 0 40.43 1.04 -3 1 0 40.80 1.01 3 1 0 40.05 1.04 3 1 0 39.08 1.04 -4 -1 0 2.65 0.13 -4 -1 0 2.82 0.13 -4 1 0 2.87 0.13 4 1 0 2.95 0.14 4 1 0 3.12 0.13 4 1 0 3.03 0.13 -4 1 0 2.81 0.10 5 -1 0 283.06 7.14 -5 -1 0 257.74 7.12 -5 -1 0 283.55 7.22 -5 1 0 287.86 7.19 -5 1 0 267.35 7.10 5 1 0 289.14 7.17 5 1 0 281.77 7.13 -6 -1 0 1.96 0.13 -6 -1 0 1.68 0.13 6 -1 0 1.57 0.12 -6 1 0 1.58 0.08 -6 1 0 1.40 0.11 6 1 0 1.99 0.14 6 1 0 1.47 0.12 -7 -1 0 31.69 0.89 7 -1 0 31.32 0.88 -7 -1 0 32.09 0.87 7 -1 0 30.50 0.88 -7 1 0 31.88 0.88 7 1 0 32.26 0.89 7 1 0 32.89 0.90 -7 1 0 30.94 0.83 -8 -1 0 6.92 0.30 -8 -1 0 6.87 0.27 8 -1 0 6.67 0.29 -8 1 0 6.81 0.29 -8 1 0 7.34 0.22 8 1 0 6.65 0.30 8 1 0 6.38 0.29 -9 -1 0 163.31 4.15 -9 -1 0 161.69 4.18 9 -1 0 160.73 4.18 -9 1 0 154.80 4.17 9 1 0 163.07 4.19 9 1 0 165.45 4.19 -10 -1 0 2.59 0.22 -10 -1 0 2.11 0.17 10 1 0 2.81 0.23 10 1 0 2.33 0.21 -10 1 0 2.25 0.20 -11 -1 0 77.26 2.13 -11 1 0 78.98 2.12 11 1 0 79.45 2.14 -12 -1 0 0.85 0.20 -12 1 0 0.05 0.19 12 1 0 0.29 0.18 -13 -1 0 7.82 0.44 13 1 0 6.78 0.44 -13 1 0 6.90 0.44 -14 -1 0 5.41 0.38 -14 1 0 4.69 0.37 -15 1 0 34.49 1.11 -16 -1 0 2.59 0.36 -16 1 0 2.65 0.35 -17 -1 0 0.28 0.39 -17 1 0 0.20 0.30 -19 1 0 2.28 0.47 0 2 0 976.59 24.90 -1 2 0 69.52 1.81 1 2 0 70.40 1.82 1 2 0 71.34 1.79 -2 -2 0 30.91 0.86 2 2 0 33.46 0.83 2 2 0 31.29 0.83 -2 2 0 31.39 0.84 2 2 0 32.64 0.83 2 2 0 32.23 0.86 2 2 0 31.37 0.83 -3 -2 0 50.40 1.36 3 -2 0 51.38 1.31 -3 2 0 51.56 1.31 3 2 0 50.97 1.33 -3 2 0 53.11 1.32 -3 2 0 50.70 1.31 3 2 0 49.27 1.36 -3 2 0 52.57 1.32 3 2 0 51.58 1.33 -4 -2 0 97.46 2.42 -4 -2 0 89.83 2.43 -4 2 0 90.34 2.39 -4 2 0 97.99 2.38 4 2 0 95.05 2.42 4 2 0 93.26 2.43 4 2 0 90.53 2.41 -4 2 0 94.78 2.39 -5 -2 0 3.46 0.17 -5 -2 0 3.62 0.18 5 2 0 3.63 0.17 -5 2 0 3.64 0.16 -5 2 0 3.34 0.15 5 2 0 3.83 0.18 5 2 0 3.52 0.18 -5 2 0 3.43 0.12 -6 -2 0 90.43 2.45 -6 -2 0 96.27 2.46 6 2 0 93.70 2.46 6 2 0 95.61 2.46 -6 2 0 90.63 2.44 -6 2 0 98.44 2.44 6 2 0 95.56 2.46 -7 -2 0 1.94 0.17 7 -2 0 1.73 0.14 -7 -2 0 2.05 0.15 7 2 0 1.33 0.14 7 2 0 1.25 0.13 -7 2 0 1.27 0.12 -8 -2 0 20.07 0.61 -8 -2 0 20.09 0.62 8 2 0 19.40 0.62 -8 2 0 19.19 0.60 8 2 0 20.28 0.63 -9 -2 0 7.90 0.33 -9 -2 0 8.10 0.35 -9 2 0 8.25 0.34 9 2 0 7.53 0.36 9 2 0 7.92 0.36 -10 -2 0 12.88 0.47 -10 -2 0 11.96 0.44 10 2 0 12.70 0.49 -10 2 0 11.63 0.45 10 2 0 11.96 0.49 -11 -2 0 0.97 0.19 -11 -2 0 1.36 0.17 11 2 0 0.63 0.19 -11 2 0 0.78 0.18 11 2 0 0.86 0.20 -12 -2 0 4.62 0.43 12 2 0 6.46 0.41 -12 2 0 6.53 0.38 -13 2 0 4.84 0.39 13 2 0 5.82 0.43 -14 2 0 20.64 0.75 14 2 0 20.95 0.80 15 2 0 2.12 0.31 -15 2 0 1.99 0.30 -16 2 0 13.69 0.65 -17 2 0 3.80 0.41 -17 2 0 3.53 0.41 -18 2 0 2.01 0.39 0 3 0 0.08 0.06 -1 -3 0 13.21 0.41 -1 3 0 13.50 0.40 1 3 0 13.35 0.35 1 3 0 12.03 0.40 -2 -3 0 39.72 1.08 2 3 0 38.69 1.08 2 3 0 40.23 1.03 -2 3 0 39.90 1.06 -3 -3 0 19.10 0.58 3 3 0 19.77 0.53 3 3 0 19.69 0.53 3 3 0 19.02 0.58 3 3 0 19.62 0.54 -3 3 0 19.67 0.54 4 -3 0 10.06 0.30 -4 -3 0 10.09 0.36 -4 3 0 10.37 0.30 -4 3 0 11.04 0.29 -4 3 0 10.77 0.29 4 3 0 10.43 0.33 -4 3 0 10.28 0.31 4 3 0 10.37 0.33 4 3 0 10.63 0.36 4 3 0 10.39 0.33 4 3 0 10.27 0.32 -5 -3 0 72.92 1.96 -5 -3 0 74.50 1.93 5 -3 0 73.85 1.88 -5 3 0 70.88 1.89 5 3 0 72.61 1.96 5 3 0 73.52 1.95 -5 3 0 75.51 1.91 -5 3 0 71.81 1.89 5 3 0 72.26 1.94 5 3 0 72.96 1.93 -5 3 0 73.46 1.90 -5 3 0 75.44 1.90 -5 3 0 73.86 1.90 5 3 0 81.11 1.96 -6 -3 0 20.17 0.60 -6 -3 0 18.99 0.62 -6 3 0 19.97 0.56 6 3 0 19.72 0.62 6 3 0 19.39 0.60 -6 3 0 20.29 0.56 6 3 0 20.13 0.60 -6 3 0 20.19 0.56 -6 3 0 20.63 0.54 -6 3 0 20.43 0.57 -7 -3 0 19.92 0.64 -7 -3 0 20.61 0.62 -7 3 0 20.27 0.59 -7 3 0 20.11 0.58 7 3 0 20.84 0.63 7 3 0 20.62 0.63 -8 -3 0 51.26 1.40 -8 3 0 49.17 1.35 8 3 0 50.18 1.40 8 3 0 51.11 1.39 -9 -3 0 75.94 2.05 9 3 0 76.02 2.05 -9 3 0 74.22 2.00 9 3 0 77.80 2.06 -10 -3 0 2.92 0.23 10 3 0 3.24 0.27 -10 3 0 2.85 0.21 10 3 0 2.50 0.24 -11 -3 0 24.41 0.78 11 3 0 25.26 0.83 -11 3 0 24.21 0.76 11 3 0 24.58 0.81 -12 -3 0 31.40 1.09 -12 3 0 32.15 0.97 12 3 0 33.82 1.03 13 3 0 2.54 0.31 -13 3 0 2.75 0.27 -14 3 0 5.05 0.36 -14 3 0 5.55 0.42 14 3 0 5.81 0.42 15 3 0 14.87 0.70 -15 3 0 13.06 0.60 -15 3 0 13.31 0.63 16 3 0 2.79 0.39 -16 3 0 2.47 0.34 -16 3 0 2.61 0.32 -17 3 0 0.45 0.30 17 3 0 0.19 0.34 -18 3 0 0.34 0.32 0 -4 0 349.17 9.23 0 4 0 360.41 9.19 -1 -4 0 99.11 2.65 1 4 0 102.83 2.57 -1 4 0 103.06 2.64 1 4 0 99.91 2.65 -2 -4 0 4.04 0.22 2 4 0 3.26 0.14 -2 4 0 3.45 0.19 2 4 0 3.03 0.20 -3 -4 0 129.24 3.37 3 4 0 130.03 3.31 -3 4 0 128.41 3.33 3 4 0 129.57 3.37 4 -4 0 21.18 0.59 -4 -4 0 21.10 0.66 4 4 0 21.06 0.61 4 4 0 21.61 0.59 -4 4 0 21.46 0.57 -4 4 0 21.47 0.61 4 4 0 21.19 0.59 5 -4 0 1.31 0.09 -5 -4 0 1.42 0.16 5 4 0 1.61 0.17 5 4 0 1.50 0.12 5 4 0 1.10 0.12 5 4 0 1.31 0.12 -5 4 0 1.37 0.09 -5 4 0 1.52 0.11 -6 -4 0 15.88 0.55 6 4 0 16.09 0.50 -6 4 0 16.33 0.44 -6 4 0 15.95 0.44 6 4 0 15.75 0.54 6 4 0 15.80 0.51 -7 -4 0 50.54 1.39 7 4 0 48.35 1.36 7 4 0 47.81 1.34 7 4 0 48.76 1.38 -7 4 0 51.65 1.35 -7 4 0 48.13 1.29 -8 -4 0 4.37 0.30 8 4 0 4.30 0.30 8 4 0 4.45 0.29 -8 4 0 4.29 0.21 -8 4 0 4.60 0.19 -8 4 0 4.43 0.20 -9 -4 0 12.07 0.49 9 4 0 11.80 0.48 -9 4 0 12.07 0.41 9 4 0 12.14 0.49 -9 4 0 12.12 0.39 -10 -4 0 4.54 0.33 10 4 0 4.10 0.30 -10 4 0 4.35 0.25 10 4 0 5.03 0.36 -10 4 0 4.72 0.27 -11 -4 0 1.94 0.24 11 4 0 2.02 0.26 11 4 0 1.86 0.25 -11 4 0 1.83 0.19 -11 4 0 1.99 0.19 -12 -4 0 4.07 0.35 12 4 0 4.62 0.36 12 4 0 4.14 0.34 -12 4 0 4.13 0.28 -12 4 0 4.46 0.31 13 4 0 18.77 0.73 -13 4 0 17.48 0.60 -13 4 0 15.75 0.62 -14 4 0 11.04 0.49 -14 4 0 10.69 0.51 14 4 0 12.41 0.64 -15 4 0 1.28 0.24 -15 4 0 1.45 0.27 15 4 0 1.43 0.34 16 4 0 5.74 0.47 -16 4 0 5.14 0.39 -16 4 0 5.27 0.42 -17 4 0 13.46 0.65 0 5 0 0.73 0.13 -1 -5 0 8.16 0.35 1 -5 0 7.79 0.33 1 5 0 8.11 0.24 1 5 0 8.31 0.35 -1 5 0 7.62 0.33 -2 -5 0 102.79 2.74 2 -5 0 101.25 2.71 -2 5 0 102.47 2.71 2 5 0 107.49 2.65 2 5 0 102.98 2.74 -3 -5 0 2.23 0.21 3 -5 0 1.24 0.14 3 5 0 1.75 0.12 -3 5 0 1.30 0.14 3 5 0 2.18 0.20 4 -5 0 7.71 0.29 4 -5 0 7.75 0.31 -4 5 0 7.85 0.24 4 5 0 8.19 0.29 -4 5 0 8.09 0.31 -5 -5 0 29.50 0.90 5 -5 0 28.72 0.83 5 -5 0 29.40 0.81 5 5 0 29.34 0.84 5 5 0 30.03 0.79 5 5 0 28.90 0.90 5 5 0 29.89 0.79 -5 5 0 29.40 0.83 -6 -5 0 26.07 0.82 6 5 0 25.38 0.72 6 5 0 25.69 0.81 6 5 0 24.59 0.76 -7 -5 0 6.68 0.36 7 5 0 6.38 0.33 7 5 0 6.06 0.30 7 5 0 7.04 0.38 -8 -5 0 69.97 1.94 8 5 0 70.99 1.88 8 5 0 68.72 1.91 -9 -5 0 19.97 0.69 9 5 0 18.02 0.66 -9 5 0 18.56 0.53 9 5 0 17.77 0.63 -10 -5 0 5.83 0.40 10 5 0 5.83 0.38 -10 5 0 5.66 0.26 10 5 0 5.92 0.38 -11 -5 0 2.79 0.30 11 5 0 3.30 0.32 11 5 0 2.61 0.28 -11 5 0 2.57 0.20 -12 -5 0 24.82 0.86 12 5 0 25.67 0.87 -12 5 0 23.56 0.74 12 5 0 25.08 0.90 -13 -5 0 0.38 0.24 13 5 0 -0.04 0.26 13 5 0 0.05 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17 0.39 0.29 1 4 -17 0.23 0.31 1 4 -17 0.22 0.26 0 -4 -17 4.27 0.45 0 4 -17 3.64 0.40 0 4 -17 4.11 0.37 0 4 17 3.69 0.40 0 4 -17 3.40 0.42 -1 -4 -17 11.29 0.82 -1 4 -17 10.31 0.58 -1 4 -17 10.41 0.64 1 4 17 10.96 0.68 -1 4 -17 10.80 0.67 -2 4 -17 2.24 0.33 2 4 17 2.31 0.39 -2 4 -17 2.61 0.42 -3 4 -17 0.02 0.26 -4 4 -17 11.42 0.63 -5 4 -17 8.27 0.58 -6 4 -17 0.06 0.44 10 5 -17 0.96 0.36 9 5 -17 0.03 0.33 8 5 -17 0.93 0.34 7 5 -17 6.05 0.46 6 5 -17 0.02 0.29 -5 5 17 8.70 0.61 5 5 -17 10.70 0.62 5 5 -17 9.03 0.79 -4 5 17 5.55 0.41 4 5 -17 5.41 0.51 4 5 -17 6.45 0.44 3 5 -17 1.12 0.35 3 5 -17 0.85 0.30 -3 5 17 0.97 0.29 2 5 -17 0.33 0.34 -2 5 17 -0.03 0.27 2 5 -17 0.36 0.27 1 5 -17 27.20 0.96 0 5 -17 0.24 0.28 -1 5 -17 0.11 0.27 -2 5 -17 2.56 0.34 -3 5 -17 13.62 0.68 -4 5 -17 0.38 0.29 8 6 -17 0.55 0.35 7 6 -17 2.67 0.38 6 6 -17 6.79 0.48 5 6 -17 0.15 0.29 4 6 -17 -0.02 0.30 4 6 -17 0.14 0.29 3 6 -17 3.13 0.39 3 6 -17 3.51 0.37 2 6 -17 3.88 0.41 2 6 -17 4.60 0.39 1 6 -17 -0.15 0.29 1 6 -17 0.14 0.27 0 6 -17 4.45 0.38 -1 6 -17 0.69 0.29 -2 6 -17 1.33 0.30 -11 0 18 0.05 0.53 -10 0 18 1.98 0.43 -9 0 18 0.24 0.37 8 0 -18 12.07 0.73 -8 0 18 11.34 0.78 7 0 -18 -0.23 0.34 -7 0 18 -0.02 0.35 -6 0 18 3.49 0.45 6 0 -18 3.14 0.43 -5 0 18 0.22 0.36 5 0 -18 0.49 0.33 -4 0 18 2.47 0.50 4 0 -18 3.04 0.43 3 0 -18 -0.26 0.32 -3 0 18 -0.12 0.37 -2 0 18 0.16 0.38 2 0 -18 -0.09 0.32 1 0 -18 0.05 0.31 -1 0 18 -0.04 0.38 0 0 -18 20.18 0.88 0 0 18 19.72 0.96 -1 0 -18 0.34 0.33 -2 0 -18 0.05 0.32 -3 0 -18 0.07 0.32 -10 1 18 0.74 0.40 -9 1 18 3.66 0.46 8 -1 -18 1.53 0.38 -8 1 18 1.63 0.41 7 -1 -18 3.11 0.42 -7 1 18 3.40 0.46 7 1 -18 3.86 0.47 6 -1 -18 2.11 0.40 6 1 -18 1.35 0.39 -6 1 18 1.17 0.37 5 -1 -18 43.62 1.43 5 1 -18 43.98 1.44 -5 1 18 39.33 1.43 4 -1 -18 3.42 0.42 -4 -1 18 3.12 0.51 4 1 -18 3.38 0.45 -4 1 18 3.87 0.46 -3 -1 18 0.40 0.39 3 -1 -18 0.07 0.32 -3 1 18 -0.22 0.48 3 1 -18 -0.10 0.33 -3 1 18 0.23 0.33 3 1 -18 0.11 0.34 -2 -1 18 0.02 0.38 2 -1 -18 0.26 0.31 2 1 -18 -0.18 0.32 -2 1 18 0.00 0.42 -2 1 18 0.17 0.32 2 1 -18 0.18 0.34 -1 -1 18 16.09 0.87 1 -1 -18 17.12 0.80 1 1 -18 16.13 0.85 -1 1 18 15.89 0.81 1 1 -18 16.77 0.81 -1 1 18 15.21 0.90 0 -1 -18 2.17 0.38 0 -1 18 2.08 0.43 0 1 18 1.49 0.37 0 1 -18 1.39 0.37 0 1 -18 1.91 0.39 0 1 18 0.84 0.41 -1 -1 -18 9.75 0.65 -1 1 -18 10.29 0.67 1 1 18 8.57 0.69 1 1 18 8.39 0.73 -1 1 -18 9.06 0.70 -2 -1 -18 2.92 0.41 2 1 18 2.98 0.43 -2 1 -18 3.52 0.43 -2 1 -18 2.89 0.42 -2 1 -18 2.48 0.41 -3 -1 -18 0.48 0.33 -3 1 -18 -0.05 0.32 -3 1 -18 0.04 0.31 -4 1 -18 0.83 0.36 -9 2 18 0.33 0.48 9 2 -18 0.63 0.43 8 -2 -18 5.98 0.62 -8 2 18 5.84 0.52 8 2 -18 5.39 0.57 7 -2 -18 3.27 0.44 7 2 -18 2.77 0.45 -7 2 18 2.69 0.42 6 -2 -18 0.92 0.35 6 2 -18 0.87 0.29 -6 2 18 0.49 0.36 6 2 -18 0.58 0.39 5 -2 -18 1.00 0.35 5 2 -18 1.24 0.38 -5 2 18 1.41 0.37 5 2 -18 1.44 0.40 5 2 -18 0.83 0.29 4 -2 -18 5.49 0.49 4 2 -18 5.30 0.52 4 2 -18 4.93 0.50 4 2 -18 4.47 0.39 -4 2 18 5.28 0.48 -3 -2 18 1.86 0.43 3 -2 -18 1.71 0.37 -3 2 18 2.10 0.39 3 2 -18 1.43 0.41 3 2 -18 1.85 0.40 3 2 -18 1.45 0.30 2 -2 -18 0.09 0.33 -2 -2 18 0.06 0.38 2 2 -18 0.48 0.34 2 2 -18 0.26 0.25 -2 2 18 0.67 0.34 2 2 -18 0.53 0.37 -1 -2 18 1.37 0.42 1 -2 -18 1.51 0.37 1 2 -18 1.31 0.29 1 2 -18 1.73 0.38 -1 2 18 1.51 0.36 1 2 -18 1.38 0.39 0 -2 -18 15.88 0.79 0 2 -18 14.92 0.70 0 2 18 15.65 0.81 0 2 -18 16.95 0.83 0 2 -18 14.42 0.82 -1 -2 -18 0.96 0.35 -1 2 -18 0.70 0.37 -1 2 -18 0.84 0.35 1 2 18 0.51 0.34 -1 2 -18 0.60 0.27 -2 -2 -18 1.16 0.57 -2 2 -18 1.05 0.40 -2 2 -18 1.04 0.29 2 2 18 1.02 0.37 -2 2 -18 1.35 0.36 -2 2 -18 1.19 0.37 -3 2 -18 1.86 0.33 3 2 18 2.25 0.40 -3 2 -18 1.69 0.41 -4 2 -18 20.43 0.84 -5 2 -18 0.03 0.29 -6 2 -18 3.89 0.40 11 3 -18 0.35 0.34 10 3 -18 0.22 0.33 9 3 -18 2.06 0.37 8 3 -18 0.78 0.32 8 3 -18 0.52 0.39 -7 3 18 0.68 0.37 7 3 -18 0.47 0.30 7 3 -18 0.71 0.41 6 -3 -18 6.23 0.76 -6 3 18 6.08 0.50 6 3 -18 5.26 0.51 6 3 -18 6.90 0.47 5 -3 -18 22.74 0.98 5 3 -18 22.79 1.01 5 3 -18 22.65 0.87 -5 3 18 21.88 0.96 4 -3 -18 9.09 0.66 4 3 -18 8.13 0.56 4 3 -18 6.87 0.57 -4 3 18 8.24 0.64 3 -3 -18 0.46 0.34 3 3 -18 0.10 0.27 -3 3 18 -0.09 0.31 3 3 -18 0.09 0.35 2 -3 -18 11.07 0.70 -2 -3 18 9.97 0.83 2 3 -18 10.24 0.75 2 3 -18 9.31 0.58 -2 3 18 10.94 0.70 1 3 -18 5.70 0.51 1 3 -18 5.35 0.42 -1 3 18 4.78 0.46 0 3 18 -0.11 0.31 0 3 -18 -0.18 0.25 0 3 -18 -0.07 0.33 -1 3 -18 6.87 0.53 -1 3 -18 5.91 0.43 -1 3 -18 6.56 0.53 1 3 18 6.22 0.52 -2 3 -18 9.02 0.59 -3 3 -18 0.09 0.28 -4 3 -18 2.36 0.36 -5 3 -18 1.79 0.35 11 4 -18 2.45 0.46 10 4 -18 0.72 0.36 9 4 -18 0.61 0.34 8 4 -18 3.46 0.40 7 4 -18 7.62 0.51 6 4 -18 0.64 0.31 5 4 -18 -0.26 0.28 5 4 -18 -0.05 0.52 4 4 -18 1.57 0.48 4 4 -18 0.98 0.31 3 4 -18 2.83 0.36 3 4 -18 3.39 0.56 2 4 -18 0.09 0.47 2 4 -18 0.19 0.29 1 4 -18 2.10 0.33 0 4 -18 6.35 0.45 -1 4 -18 1.67 0.33 -2 4 -18 -0.03 0.28 -3 4 -18 5.01 0.42 -4 4 -18 5.48 0.53 8 5 -18 3.46 0.42 7 5 -18 0.62 0.34 6 5 -18 5.02 0.44 5 5 -18 3.20 0.38 4 5 -18 14.52 0.73 3 5 -18 1.40 0.33 2 5 -18 4.48 0.40 1 5 -18 0.00 0.29 0 5 -18 0.04 0.29 -1 5 -18 1.57 0.33 -2 5 -18 17.37 0.89 4 6 -18 0.48 0.49 3 6 -18 6.89 0.58 -9 0 19 0.47 0.54 -8 0 19 -0.33 0.53 -8 1 19 2.63 0.62 -7 1 19 0.06 0.37 -6 1 19 27.45 1.14 -5 1 19 0.68 0.40 -4 1 19 -0.39 0.35 -3 1 19 0.25 0.35 -2 1 19 10.55 0.75 -1 1 19 0.67 0.36 1 1 -19 0.64 0.54 0 1 -19 15.37 0.86 0 1 19 15.26 0.85 -1 1 -19 1.51 0.40 1 1 19 0.59 0.38 -2 1 -19 2.99 0.53 -2 1 -19 3.45 0.60 8 2 -19 4.30 0.78 7 2 -19 2.11 0.48 6 2 -19 0.17 0.38 5 2 -19 3.93 0.50 -5 2 19 3.64 0.47 4 2 -19 -0.19 0.37 -4 2 19 0.08 0.35 4 2 -19 0.61 0.29 3 2 -19 0.37 0.29 -3 2 19 0.35 0.35 3 2 -19 0.82 0.39 -2 2 19 3.27 0.44 2 2 -19 3.68 0.48 2 2 -19 3.00 0.36 1 2 -19 15.83 0.73 1 2 -19 16.04 0.87 -1 2 19 16.42 0.86 0 2 -19 1.51 0.32 0 2 -19 0.67 0.43 0 2 19 1.13 0.57 -1 2 -19 1.63 0.33 -2 2 -19 1.23 0.32 -3 2 -19 9.87 0.65 -4 2 -19 1.04 0.33 10 3 -19 3.09 0.43 9 3 -19 2.92 0.41 8 3 -19 0.57 0.33 7 3 -19 -0.02 0.30 6 3 -19 15.14 0.76 5 3 -19 6.27 0.47 4 3 -19 0.44 0.31 3 3 -19 0.92 0.33 2 3 -19 3.48 0.38 1 3 -19 0.51 0.30 0 3 -19 6.34 0.46 -1 3 -19 8.39 0.60 -2 3 -19 1.98 0.34 -3 3 -19 4.06 0.41 9 4 -19 -0.17 0.53 8 4 -19 10.43 0.70 7 4 -19 0.84 0.35 6 4 -19 0.11 0.32 5 4 -19 0.20 0.31 4 4 -19 2.66 0.37 3 4 -19 0.51 0.32 2 4 -19 10.17 0.65 1 4 -19 5.64 0.45 0 4 -19 2.57 0.36 -1 4 -19 2.08 0.35 3 5 -19 3.14 0.49 2 2 -20 12.14 0.68 1 2 -20 1.02 0.33 0 2 -20 1.68 0.35 -1 2 -20 1.69 0.35 -2 2 -20 4.63 0.44 8 3 -20 -0.25 0.34 7 3 -20 8.18 0.55 6 3 -20 1.74 0.37 5 3 -20 0.37 0.32 4 3 -20 0.91 0.35 3 3 -20 3.93 0.42 2 3 -20 0.71 0.33 1 3 -20 2.86 0.39 0 3 -20 6.00 0.48 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 10337 ####################################################################### # # 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_mo_Esser_MH_30_0m_a _database_code_depnum_ccdc_archive 'CCDC 2064603' loop_ _audit_author_name _audit_author_address 'Mathias Hermann' ;University of Freiburg Germany ; _audit_update_record ; 2021-02-23 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method ; FinalCif V84 by Daniel Kratzert, Freiburg 2021, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C16 H10 O2' _chemical_formula_moiety 'C16 H10 O2' _chemical_formula_weight 234.24 _chemical_melting_point ? _chemical_absolute_configuration . _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _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+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.2477(7) _cell_length_b 10.2877(5) _cell_length_c 10.6997(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1128.02(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9951 _cell_measurement_theta_min 2.7475 _cell_measurement_theta_max 28.6355 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_recrystallization_method 'crystallized by slow diffusion of n-hexane into a chlorobenzene solution at rt' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.379 _exptl_crystal_F_000 488 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.050 _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6991 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.982 _shelx_estimated_absorpt_T_max 0.995 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment N~2~ _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.4 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 30565 _diffrn_reflns_av_unetI/netI 0.0145 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_theta_min 2.747 _diffrn_reflns_theta_max 28.696 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 2877 _reflns_number_gt 2770 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.725 _reflns_Friedel_fraction_max 0.984 _reflns_Friedel_fraction_full 1.000 _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 'Bruker BIS V6.2.14 Patch 4/2020-11-09' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _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^)+(0.0442P)^2^+0.1824P] 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_number_reflns 2877 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_ref 0.0769 _refine_ls_wR_factor_gt 0.0761 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.222 _refine_diff_density_min -0.172 _refine_diff_density_rms 0.035 _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_Flack -0.01(17) _refine_ls_abs_structure_details ; Flack x determined using 1121 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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_ _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 O1 O 0.53192(11) 0.43868(11) 0.44427(11) 0.0252(3) Uani 1 1 d . . . . . C1 C 0.49197(13) 0.72437(13) 0.62139(12) 0.0165(3) Uani 1 1 d . . . . . O2 O 0.20851(10) 0.80259(11) 0.69543(11) 0.0244(3) Uani 1 1 d . . . . . C2 C 0.56005(13) 0.61061(14) 0.59554(13) 0.0172(3) Uani 1 1 d . . . . . C3 C 0.67070(14) 0.57484(16) 0.66377(15) 0.0225(3) Uani 1 1 d . . . . . H3 H 0.716278 0.496603 0.645887 0.027 Uiso 1 1 calc R U . . . C4 C 0.71165(14) 0.65716(17) 0.75824(15) 0.0259(3) Uani 1 1 d . . . . . H4 H 0.785510 0.634610 0.807320 0.031 Uiso 1 1 calc R U . . . C5 C 0.64528(15) 0.77315(17) 0.78201(14) 0.0265(3) Uani 1 1 d . . . . . H5 H 0.676391 0.829411 0.845800 0.032 Uiso 1 1 calc R U . . . C6 C 0.53479(14) 0.80826(15) 0.71459(14) 0.0216(3) Uani 1 1 d . . . . . H6 H 0.489962 0.887114 0.731687 0.026 Uiso 1 1 calc R U . . . C7 C 0.37160(13) 0.73767(12) 0.54000(12) 0.0158(2) Uani 1 1 d . . . . . H7 H 0.372636 0.820432 0.490992 0.019 Uiso 1 1 calc R U . . . C8 C 0.37455(14) 0.61724(12) 0.45376(12) 0.0164(3) Uani 1 1 d . . . . . H8 H 0.375807 0.642049 0.363407 0.020 Uiso 1 1 calc R U . . . C9 C 0.49738(13) 0.54026(14) 0.49132(13) 0.0178(3) Uani 1 1 d . . . . . C10 C 0.24641(13) 0.72460(14) 0.61850(13) 0.0170(3) Uani 1 1 d . . . . . C11 C 0.18422(13) 0.60009(14) 0.58397(13) 0.0168(3) Uani 1 1 d . . . . . C12 C 0.25312(13) 0.54073(14) 0.48744(13) 0.0168(3) Uani 1 1 d . . . . . C13 C 0.07328(14) 0.54258(16) 0.63678(14) 0.0220(3) Uani 1 1 d . . . . . H13 H 0.027412 0.583374 0.703229 0.026 Uiso 1 1 calc R U . . . C14 C 0.03258(14) 0.42381(16) 0.58868(15) 0.0251(3) Uani 1 1 d . . . . . H14 H -0.041921 0.381961 0.622932 0.030 Uiso 1 1 calc R U . . . C15 C 0.10042(15) 0.36564(16) 0.49042(15) 0.0252(3) Uani 1 1 d . . . . . H15 H 0.070106 0.285220 0.457851 0.030 Uiso 1 1 calc R U . . . C16 C 0.21146(15) 0.42245(15) 0.43884(14) 0.0214(3) Uani 1 1 d . . . . . H16 H 0.257334 0.381596 0.372434 0.026 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 O1 0.0243(5) 0.0206(5) 0.0308(6) -0.0049(5) 0.0033(4) 0.0044(4) C1 0.0152(6) 0.0190(6) 0.0154(6) 0.0037(5) 0.0017(5) -0.0017(5) O2 0.0229(5) 0.0238(5) 0.0265(5) -0.0056(4) 0.0033(4) 0.0043(4) C2 0.0156(6) 0.0183(6) 0.0176(6) 0.0039(5) 0.0026(5) -0.0013(5) C3 0.0152(6) 0.0262(7) 0.0260(7) 0.0085(6) 0.0022(5) 0.0000(5) C4 0.0155(6) 0.0395(9) 0.0227(7) 0.0092(7) -0.0025(5) -0.0042(6) C5 0.0198(7) 0.0395(9) 0.0201(7) -0.0035(6) 0.0000(5) -0.0077(6) C6 0.0189(6) 0.0249(7) 0.0210(6) -0.0035(6) 0.0030(5) -0.0029(6) C7 0.0163(5) 0.0153(6) 0.0160(6) 0.0019(5) 0.0002(5) 0.0009(5) C8 0.0184(6) 0.0170(6) 0.0138(5) 0.0003(5) -0.0005(5) 0.0012(5) C9 0.0169(6) 0.0178(6) 0.0187(6) 0.0028(5) 0.0034(5) 0.0013(5) C10 0.0165(6) 0.0183(7) 0.0161(6) 0.0019(5) -0.0012(5) 0.0033(5) C11 0.0152(6) 0.0189(6) 0.0163(6) 0.0025(5) -0.0034(5) 0.0019(5) C12 0.0167(6) 0.0192(7) 0.0146(6) 0.0026(5) -0.0042(5) 0.0013(5) C13 0.0155(6) 0.0294(8) 0.0211(7) 0.0047(6) -0.0013(5) 0.0007(6) C14 0.0179(6) 0.0290(8) 0.0286(7) 0.0088(6) -0.0053(6) -0.0053(6) C15 0.0251(7) 0.0227(7) 0.0279(7) 0.0031(6) -0.0107(6) -0.0053(6) C16 0.0244(7) 0.0214(7) 0.0185(6) -0.0001(6) -0.0059(5) 0.0000(6) 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 O1 C9 1.2127(18) . ? C1 C6 1.390(2) . ? C1 C2 1.3903(19) . ? C1 C7 1.5162(18) . ? O2 C10 1.2133(17) . ? C2 C3 1.3979(19) . ? C2 C9 1.476(2) . ? C3 C4 1.384(2) . ? C3 H3 0.9500 . ? C4 C5 1.397(2) . ? C4 H4 0.9500 . ? C5 C6 1.390(2) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C10 1.5393(19) . ? C7 C8 1.5451(18) . ? C7 H7 1.0000 . ? C8 C12 1.5158(19) . ? C8 C9 1.5405(19) . ? C8 H8 1.0000 . ? C10 C11 1.4777(19) . ? C11 C12 1.392(2) . ? C11 C13 1.4006(19) . ? C12 C16 1.390(2) . ? C13 C14 1.390(2) . ? C13 H13 0.9500 . ? C14 C15 1.395(2) . ? C14 H14 0.9500 . ? C15 C16 1.393(2) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? 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 C6 C1 C2 120.46(13) . . ? C6 C1 C7 127.80(13) . . ? C2 C1 C7 111.72(12) . . ? C1 C2 C3 121.65(13) . . ? C1 C2 C9 110.16(12) . . ? C3 C2 C9 128.19(14) . . ? C4 C3 C2 117.79(14) . . ? C4 C3 H3 121.1 . . ? C2 C3 H3 121.1 . . ? C3 C4 C5 120.54(14) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? C6 C5 C4 121.60(14) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C1 C6 C5 117.91(14) . . ? C1 C6 H6 121.0 . . ? C5 C6 H6 121.0 . . ? C1 C7 C10 110.90(10) . . ? C1 C7 C8 104.75(11) . . ? C10 C7 C8 105.79(11) . . ? C1 C7 H7 111.7 . . ? C10 C7 H7 111.7 . . ? C8 C7 H7 111.7 . . ? C12 C8 C9 109.99(11) . . ? C12 C8 C7 104.97(11) . . ? C9 C8 C7 105.81(11) . . ? C12 C8 H8 111.9 . . ? C9 C8 H8 111.9 . . ? C7 C8 H8 111.9 . . ? O1 C9 C2 127.52(13) . . ? O1 C9 C8 124.97(13) . . ? C2 C9 C8 107.49(11) . . ? O2 C10 C11 127.22(13) . . ? O2 C10 C7 125.39(13) . . ? C11 C10 C7 107.38(11) . . ? C12 C11 C13 121.72(14) . . ? C12 C11 C10 110.30(12) . . ? C13 C11 C10 127.97(13) . . ? C16 C12 C11 120.37(13) . . ? C16 C12 C8 128.14(13) . . ? C11 C12 C8 111.41(12) . . ? C14 C13 C11 117.74(14) . . ? C14 C13 H13 121.1 . . ? C11 C13 H13 121.1 . . ? C13 C14 C15 120.43(14) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C16 C15 C14 121.71(15) . . ? C16 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? C12 C16 C15 118.02(14) . . ? C12 C16 H16 121.0 . . ? C15 C16 H16 121.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 1.8(2) . . . . ? C7 C1 C2 C3 -176.69(12) . . . . ? C6 C1 C2 C9 -178.60(12) . . . . ? C7 C1 C2 C9 2.91(15) . . . . ? C1 C2 C3 C4 -0.5(2) . . . . ? C9 C2 C3 C4 -179.98(13) . . . . ? C2 C3 C4 C5 -1.2(2) . . . . ? C3 C4 C5 C6 1.7(2) . . . . ? C2 C1 C6 C5 -1.4(2) . . . . ? C7 C1 C6 C5 176.86(13) . . . . ? C4 C5 C6 C1 -0.3(2) . . . . ? C6 C1 C7 C10 -66.63(17) . . . . ? C2 C1 C7 C10 111.73(13) . . . . ? C6 C1 C7 C8 179.68(13) . . . . ? C2 C1 C7 C8 -1.97(14) . . . . ? C1 C7 C8 C12 116.63(11) . . . . ? C10 C7 C8 C12 -0.62(13) . . . . ? C1 C7 C8 C9 0.30(13) . . . . ? C10 C7 C8 C9 -116.95(11) . . . . ? C1 C2 C9 O1 179.23(14) . . . . ? C3 C2 C9 O1 -1.2(2) . . . . ? C1 C2 C9 C8 -2.61(15) . . . . ? C3 C2 C9 C8 176.95(13) . . . . ? C12 C8 C9 O1 66.66(17) . . . . ? C7 C8 C9 O1 179.53(13) . . . . ? C12 C8 C9 C2 -111.56(12) . . . . ? C7 C8 C9 C2 1.31(14) . . . . ? C1 C7 C10 O2 68.74(17) . . . . ? C8 C7 C10 O2 -178.23(13) . . . . ? C1 C7 C10 C11 -110.32(12) . . . . ? C8 C7 C10 C11 2.71(13) . . . . ? O2 C10 C11 C12 176.96(13) . . . . ? C7 C10 C11 C12 -4.00(15) . . . . ? O2 C10 C11 C13 -3.8(2) . . . . ? C7 C10 C11 C13 175.27(13) . . . . ? C13 C11 C12 C16 1.2(2) . . . . ? C10 C11 C12 C16 -179.43(12) . . . . ? C13 C11 C12 C8 -175.62(12) . . . . ? C10 C11 C12 C8 3.71(15) . . . . ? C9 C8 C12 C16 -64.99(17) . . . . ? C7 C8 C12 C16 -178.40(13) . . . . ? C9 C8 C12 C11 111.57(13) . . . . ? C7 C8 C12 C11 -1.85(14) . . . . ? C12 C11 C13 C14 -0.7(2) . . . . ? C10 C11 C13 C14 -179.87(13) . . . . ? C11 C13 C14 C15 -0.5(2) . . . . ? C13 C14 C15 C16 1.1(2) . . . . ? C11 C12 C16 C15 -0.6(2) . . . . ? C8 C12 C16 C15 175.68(13) . . . . ? C14 C15 C16 C12 -0.6(2) . . . . ? _shelx_res_file ; TITL mo_Esser_MH_30_0m_a.res in P2(1)2(1)2(1) mo_Esser_MH_30_0m_a.res created by SHELXL-2018/3 at 12:30:23 on 23-Feb-2021 REM Old TITL Integration of Esser_MH_30 REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.081, Rweak 0.021, Alpha 0.001, Orientation as input REM Flack x = -0.065 ( 0.169 ) from Parsons' quotients REM Formula found by SHELXT: C16 O2 CELL 0.71073 10.2477 10.2877 10.6997 90.000 90.000 90.000 ZERR 4.000 0.0007 0.0005 0.0005 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H O UNIT 64 40 8 TEMP -173.150 SIZE 0.20 0.13 0.05 L.S. 10 BOND $H LIST 4 ACTA CONF HTAB FMAP 2 PLAN 20 WGHT 0.044200 0.182400 FVAR 1.18918 O1 3 0.531917 0.438680 0.444271 11.00000 0.02429 0.02063 = 0.03076 -0.00486 0.00334 0.00438 C1 1 0.491967 0.724366 0.621391 11.00000 0.01523 0.01900 = 0.01542 0.00370 0.00170 -0.00166 O2 3 0.208510 0.802593 0.695428 11.00000 0.02290 0.02376 = 0.02653 -0.00557 0.00334 0.00429 C2 1 0.560052 0.610608 0.595543 11.00000 0.01560 0.01831 = 0.01763 0.00393 0.00257 -0.00127 C3 1 0.670704 0.574835 0.663775 11.00000 0.01521 0.02616 = 0.02603 0.00849 0.00224 0.00003 AFIX 43 H3 2 0.716278 0.496603 0.645887 11.00000 -1.20000 AFIX 0 C4 1 0.711652 0.657161 0.758237 11.00000 0.01546 0.03947 = 0.02267 0.00919 -0.00245 -0.00421 AFIX 43 H4 2 0.785510 0.634610 0.807320 11.00000 -1.20000 AFIX 0 C5 1 0.645275 0.773151 0.782011 11.00000 0.01977 0.03950 = 0.02014 -0.00351 -0.00003 -0.00765 AFIX 43 H5 2 0.676391 0.829411 0.845800 11.00000 -1.20000 AFIX 0 C6 1 0.534785 0.808262 0.714592 11.00000 0.01894 0.02495 = 0.02101 -0.00351 0.00295 -0.00293 AFIX 43 H6 2 0.489962 0.887114 0.731687 11.00000 -1.20000 AFIX 0 C7 1 0.371596 0.737671 0.540000 11.00000 0.01628 0.01526 = 0.01601 0.00192 0.00020 0.00087 AFIX 13 H7 2 0.372636 0.820432 0.490992 11.00000 -1.20000 AFIX 0 C8 1 0.374550 0.617238 0.453764 11.00000 0.01839 0.01698 = 0.01379 0.00031 -0.00052 0.00121 AFIX 13 H8 2 0.375807 0.642049 0.363407 11.00000 -1.20000 AFIX 0 C9 1 0.497379 0.540257 0.491322 11.00000 0.01690 0.01776 = 0.01871 0.00275 0.00343 0.00128 C10 1 0.246407 0.724602 0.618502 11.00000 0.01645 0.01833 = 0.01615 0.00188 -0.00117 0.00334 C11 1 0.184218 0.600085 0.583969 11.00000 0.01523 0.01894 = 0.01629 0.00254 -0.00342 0.00186 C12 1 0.253124 0.540731 0.487438 11.00000 0.01670 0.01925 = 0.01456 0.00255 -0.00425 0.00134 C13 1 0.073281 0.542582 0.636784 11.00000 0.01554 0.02940 = 0.02114 0.00474 -0.00129 0.00072 AFIX 43 H13 2 0.027412 0.583374 0.703229 11.00000 -1.20000 AFIX 0 C14 1 0.032578 0.423810 0.588682 11.00000 0.01787 0.02898 = 0.02860 0.00878 -0.00533 -0.00528 AFIX 43 H14 2 -0.041921 0.381961 0.622932 11.00000 -1.20000 AFIX 0 C15 1 0.100416 0.365644 0.490423 11.00000 0.02512 0.02267 = 0.02791 0.00310 -0.01068 -0.00527 AFIX 43 H15 2 0.070106 0.285220 0.457851 11.00000 -1.20000 AFIX 0 C16 1 0.211455 0.422453 0.438837 11.00000 0.02436 0.02137 = 0.01853 -0.00011 -0.00587 0.00002 AFIX 43 H16 2 0.257334 0.381596 0.372434 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_Esser_MH_30_0m_a.res in P2(1)2(1)2(1) REM wR2 = 0.076879, GooF = S = 1.06299, Restrained GooF = 1.06299 for all data REM R1 = 0.029016 for 2770 Fo > 4sig(Fo) and 0.030335 for all 2877 data REM 163 parameters refined using 0 restraints END WGHT 0.0442 0.1824 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.222, deepest hole -0.172, 1-sigma level 0.035 Q1 1 0.2156 0.5669 0.5396 11.00000 0.05 0.22 Q2 1 0.3106 0.7330 0.5833 11.00000 0.05 0.22 Q3 1 0.2034 0.6642 0.6057 11.00000 0.05 0.21 Q4 1 0.1282 0.5714 0.5990 11.00000 0.05 0.21 Q5 1 0.4238 0.7330 0.5935 11.00000 0.05 0.21 Q6 1 0.5178 0.6580 0.6209 11.00000 0.05 0.21 Q7 1 0.4347 0.5771 0.4753 11.00000 0.05 0.20 Q8 1 0.5388 0.5768 0.5434 11.00000 0.05 0.20 Q9 1 0.3772 0.6783 0.4972 11.00000 0.05 0.18 Q10 1 0.3119 0.5705 0.4601 11.00000 0.05 0.18 Q11 1 0.2296 0.4800 0.4733 11.00000 0.05 0.18 Q12 1 0.6189 0.5968 0.6157 11.00000 0.05 0.17 Q13 1 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2.27 1.23 8 6 0 6.47 1.16 8 6 0 5.83 1.47 -8 6 0 5.08 1.40 8 -6 0 5.61 1.67 8 6 0 4.36 1.05 8 6 0 11.18 9.11 8 6 0 4.01 1.11 -8 6 0 3.88 1.18 -8 6 0 4.49 1.93 -8 6 0 7.77 9.65 8 6 0 5.93 8.02 -8 6 0 6.26 1.26 -9 6 0 223.59 6.85 9 6 0 223.67 6.94 -9 6 0 238.85 10.51 -9 6 0 205.46 21.57 9 6 0 224.21 5.95 9 6 0 208.81 17.40 -9 6 0 212.89 6.76 9 6 0 212.43 17.78 9 -6 0 232.66 9.86 -9 -6 0 221.71 7.78 -9 6 0 226.07 8.62 -9 -6 0 226.36 8.37 9 6 0 222.27 5.72 -9 6 0 219.33 22.34 10 6 0 106.73 10.18 -10 6 0 107.66 4.43 -10 6 0 93.41 16.47 10 6 0 109.49 2.96 -10 6 0 111.65 4.56 -10 -6 0 104.83 4.03 10 6 0 134.31 12.29 10 6 0 111.11 4.97 -10 6 0 105.85 7.41 -10 6 0 112.20 6.58 -10 6 0 138.43 19.60 10 6 0 113.24 2.99 -10 -6 0 120.96 6.14 11 -6 0 300.67 12.64 -11 6 0 323.79 11.67 -11 6 0 298.18 8.14 -11 6 0 314.05 26.87 -11 -6 0 305.34 10.86 -11 6 0 295.33 13.26 -11 6 0 278.57 28.74 -11 6 0 305.03 8.17 11 6 0 316.68 9.64 -12 6 0 11.03 16.69 -12 -6 0 8.35 2.70 -12 6 0 10.79 1.66 -12 6 0 14.20 4.12 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181.95 6.48 1 8 0 170.67 6.22 1 8 0 173.01 6.30 1 8 0 167.18 17.50 -1 8 0 178.85 6.31 -1 8 0 174.35 6.39 -1 8 0 179.88 18.56 -1 -8 0 179.37 4.51 -2 8 0 19.62 9.20 2 8 0 23.25 2.75 -2 8 0 25.93 2.41 2 8 0 22.83 1.53 2 8 0 23.48 2.17 2 8 0 22.22 10.42 -2 8 0 22.39 2.19 2 8 0 16.50 9.10 2 -8 0 14.86 2.22 2 -8 0 21.29 2.10 -2 8 0 20.58 2.58 2 8 0 22.15 2.27 -2 8 0 25.34 2.54 -2 8 0 9.78 9.47 2 8 0 23.22 2.30 -3 8 0 25.70 3.02 3 8 0 23.09 2.41 3 8 0 30.76 11.44 -3 8 0 22.14 2.19 3 8 0 19.76 2.08 3 8 0 20.19 2.57 -3 8 0 27.23 2.89 -3 8 0 13.31 9.25 -3 8 0 17.71 10.05 3 -8 0 22.93 2.32 3 8 0 21.86 2.08 -3 8 0 22.28 2.58 -4 8 0 1169.24 47.99 4 8 0 1265.06 47.06 4 -8 0 1202.47 25.00 -4 8 0 1194.35 25.27 4 8 0 1232.95 23.81 4 8 0 1209.21 23.39 4 8 0 1204.87 24.42 -4 8 0 1192.71 24.31 4 8 0 1235.10 23.88 4 -8 0 1196.77 24.35 -4 8 0 1164.91 26.21 5 8 0 24.11 2.41 -5 8 0 25.55 4.04 -5 8 0 22.33 2.34 5 8 0 -5.69 11.12 5 -8 0 22.71 2.70 5 8 0 20.93 2.46 5 -8 0 23.82 2.97 -5 8 0 2.72 10.67 5 8 0 20.60 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24.81 4.27 -12 1 3 24.75 4.00 12 1 3 37.67 6.52 -12 1 -3 38.66 5.30 12 -1 -3 33.45 4.59 -12 -1 3 28.00 4.16 -12 -1 3 35.41 4.97 -12 1 -3 36.64 3.63 -13 -1 -3 22.34 3.46 -13 1 -3 13.17 4.62 0 -2 -3 3452.57 71.17 0 2 -3 3379.90 72.00 0 -2 -3 3439.50 57.09 0 -2 3 3402.48 71.44 0 2 3 3358.08 71.53 1 -2 3 1886.37 32.79 -1 -2 -3 1911.22 32.53 1 -2 3 2014.06 47.78 1 -2 3 1906.09 33.68 1 2 -3 1780.85 46.40 -1 2 3 1867.56 47.20 -1 -2 -3 1877.76 33.93 1 2 -3 1920.38 33.29 1 2 -3 1954.91 33.48 -1 2 3 2031.67 34.59 -1 -2 -3 1944.33 33.90 1 2 -3 1889.48 32.72 1 -2 3 1907.18 32.67 -1 2 3 1927.47 32.07 -1 -2 -3 1887.09 45.92 -1 2 3 1930.21 32.79 -1 2 -3 1889.87 47.33 1 -2 -3 1913.92 46.89 -1 -2 3 1941.81 33.04 1 2 3 1958.96 47.13 -1 2 -3 1972.02 32.86 -1 -2 3 2009.23 32.79 1 2 3 1920.78 32.66 -1 -2 3 2011.36 33.46 1 -2 -3 1988.97 34.20 1 2 3 1847.21 33.75 -1 -2 3 1980.18 33.19 1 -2 -3 1929.54 32.67 -1 -2 3 2057.09 47.86 1 -2 -3 1900.40 31.74 1 2 3 1933.38 30.68 1 2 3 1989.87 34.20 -2 -2 -3 86.57 8.25 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-13 97.71 4.59 -3 1 13 83.36 8.19 3 -1 13 95.17 6.39 -3 -1 -13 94.36 3.86 -3 1 13 94.10 6.12 3 -1 13 116.62 31.30 -3 -1 -13 99.37 9.90 3 1 13 95.30 6.44 3 -1 -13 97.56 8.03 3 -1 -13 91.07 5.84 3 -1 -13 107.67 8.44 3 1 13 102.71 13.29 -3 -1 13 97.14 7.67 -3 1 -13 99.90 7.68 -3 1 -13 92.57 5.39 -3 1 -13 97.83 4.57 -3 -1 13 116.41 37.08 -4 1 13 20.58 4.94 -4 -1 -13 17.47 1.78 -4 1 13 17.33 3.36 4 -1 13 -4.75 29.39 4 1 -13 15.64 4.12 4 1 -13 12.14 2.94 -4 -1 -13 14.05 3.95 4 -1 13 15.57 3.62 -4 -1 13 14.93 3.19 -4 1 -13 14.24 4.76 4 1 13 19.43 3.75 4 1 13 11.82 28.27 -4 -1 13 15.54 4.53 4 1 13 15.81 4.25 4 -1 -13 10.79 3.77 -4 1 -13 12.93 3.24 -5 1 13 83.94 8.59 5 1 -13 82.28 7.49 -5 1 13 69.06 5.99 -5 -1 -13 76.76 7.24 -5 1 -13 77.86 7.01 -5 1 -13 79.82 4.01 5 -1 -13 87.21 7.97 -5 -1 13 70.76 6.07 0 2 13 39.83 4.18 0 2 -13 44.51 3.95 0 2 -13 43.68 6.24 0 2 13 30.90 22.51 0 -2 -13 41.73 3.25 0 -2 -13 39.22 5.66 0 -2 13 44.25 4.53 0 -2 -13 37.85 3.18 0 -2 13 34.82 22.95 0 2 -13 44.77 5.22 0 -2 -13 55.90 6.40 -1 2 13 65.90 29.03 -1 2 13 66.73 7.31 -1 -2 -13 68.64 3.70 1 -2 13 74.60 28.18 1 -2 13 71.80 5.65 -1 2 13 74.24 5.88 1 2 -13 78.70 6.91 -1 -2 -13 70.28 3.74 1 2 -13 71.08 5.00 1 2 13 64.32 5.47 -1 -2 13 34.83 29.48 1 2 13 61.98 28.24 -1 -2 13 79.81 5.95 -1 2 -13 72.89 6.46 -1 2 -13 70.81 4.58 -1 2 -13 61.22 7.16 1 -2 -13 67.17 4.53 1 -2 -13 75.20 7.07 -2 -2 -13 3.23 2.45 -2 2 13 8.82 3.59 -2 2 13 11.20 2.41 2 -2 13 6.63 23.36 2 2 -13 5.24 3.68 2 -2 13 7.21 2.68 -2 -2 -13 6.05 1.42 -2 2 13 11.06 3.23 2 2 -13 7.86 2.54 2 -2 -13 10.89 2.35 -2 2 -13 7.84 2.15 -2 2 -13 7.35 2.58 2 -2 -13 4.48 2.27 -2 2 -13 8.58 3.97 -2 -2 13 10.48 3.09 2 2 13 8.15 2.45 2 2 13 10.10 23.15 3 2 -13 89.05 7.29 -3 -2 -13 97.94 8.06 3 -2 13 119.93 10.44 -3 2 13 85.09 8.65 3 2 -13 82.22 6.18 -3 2 13 105.66 6.29 3 -2 -13 103.30 8.56 3 2 13 93.55 6.56 -3 2 -13 85.05 7.28 -3 2 -13 90.73 4.83 3 -2 -13 97.19 8.47 3 2 13 87.59 12.35 -4 2 13 182.18 11.82 4 2 -13 182.02 9.25 -4 2 13 181.28 8.83 4 2 -13 188.92 10.80 -4 -2 -13 183.79 10.72 4 -2 -13 183.17 11.57 -4 2 -13 188.17 10.66 -4 2 -13 187.01 6.67 4 2 13 220.09 14.12 -5 2 13 38.98 6.95 -5 2 13 41.61 5.23 -5 2 -13 48.99 5.55 5 -2 -13 53.20 7.99 -5 2 -13 35.46 3.09 0 3 -13 375.22 22.97 0 3 -13 333.47 11.33 0 3 -13 429.82 22.72 0 -3 -13 343.28 9.53 0 -3 -13 351.19 15.58 -1 -3 -13 158.64 5.12 -1 3 13 151.77 10.51 1 3 -13 144.99 9.02 -1 -3 -13 139.22 9.72 1 3 -13 140.30 7.39 -1 3 -13 166.77 7.21 1 -3 -13 159.14 10.23 1 -3 -13 151.45 6.42 -1 3 -13 157.43 9.39 1 -3 -13 150.15 5.85 -2 3 13 48.01 7.23 2 3 -13 43.58 5.95 -2 -3 -13 51.93 7.15 -2 -3 -13 44.01 2.34 -2 3 13 44.98 3.78 2 3 -13 42.72 4.43 2 -3 -13 39.87 3.77 2 -3 -13 51.88 7.16 -2 3 -13 45.04 3.84 -2 3 -13 44.21 5.28 3 3 -13 7.05 2.54 -3 -3 -13 0.94 2.45 -3 3 13 5.72 2.11 3 3 -13 5.80 2.35 3 -3 -13 8.46 3.15 -3 3 -13 8.07 3.31 -3 3 -13 6.92 1.90 3 -3 -13 2.06 3.23 -4 3 13 51.71 8.04 -4 3 13 42.04 4.83 -4 -3 -13 32.62 5.09 -4 3 -13 47.24 3.68 4 -3 -13 47.62 6.67 -4 3 -13 28.81 4.49 -5 3 13 111.15 17.18 -5 3 13 82.36 6.27 -5 3 -13 86.30 7.29 5 -3 -13 91.75 8.75 -5 3 -13 92.26 4.87 0 -4 -13 356.39 15.95 0 4 -13 386.89 14.94 0 4 13 355.03 16.15 0 4 -13 355.90 12.28 0 -4 -13 354.37 9.16 -1 4 13 96.05 8.53 -1 -4 -13 107.36 8.69 1 4 -13 83.48 5.81 1 4 -13 90.00 6.98 -1 4 -13 91.37 6.59 -1 4 -13 90.05 7.08 1 -4 -13 79.59 8.12 1 -4 -13 90.54 4.80 -2 4 13 38.06 3.49 -2 4 13 36.17 5.60 2 4 -13 46.43 4.50 2 4 -13 44.64 6.99 -2 -4 -13 38.26 6.21 -2 4 -13 39.41 3.94 2 -4 -13 63.86 7.99 -2 4 -13 42.59 5.12 -3 4 13 -3.57 2.63 -3 4 13 2.79 1.77 -3 -4 -13 3.39 3.11 3 -4 -13 -1.01 2.50 -3 4 -13 1.62 1.50 -3 4 -13 1.51 2.21 -4 4 13 131.86 7.33 -4 4 13 150.46 11.24 4 -4 -13 142.13 10.61 -4 4 -13 135.50 6.30 -4 4 -13 132.92 8.70 0 -5 -13 4.28 3.02 0 -5 -13 4.79 1.65 0 5 13 12.39 4.53 0 5 -13 6.56 2.37 1 5 -13 54.97 5.63 -1 5 13 64.47 8.45 -1 -5 -13 43.50 6.06 -1 5 -13 56.34 4.71 1 -5 -13 52.96 3.84 -1 5 -13 74.99 8.38 1 -5 -13 67.51 10.12 -2 5 13 -0.12 2.17 -2 5 13 3.00 3.11 -2 -5 -13 3.62 3.13 -2 5 -13 3.55 2.43 -2 5 -13 1.85 1.69 -3 5 13 9.01 2.27 -3 5 13 0.58 3.79 -3 5 -13 8.28 2.16 -3 5 -13 9.58 2.73 3 -5 -13 15.75 4.52 0 6 13 350.27 16.39 0 0 -14 36.14 5.44 0 0 -14 27.37 3.42 1 0 -14 40.79 6.06 1 0 -14 33.64 3.98 -1 0 -14 49.88 7.04 -1 0 -14 36.58 3.58 2 0 -14 20.41 3.51 2 0 -14 29.64 7.15 -2 0 -14 21.12 2.76 -2 0 -14 20.04 4.06 -3 0 -14 -0.35 2.81 3 0 -14 -1.36 1.80 3 0 -14 5.35 2.31 0 -1 -14 67.79 7.24 0 1 -14 58.85 6.71 0 -1 -14 64.81 4.44 0 1 -14 59.75 4.66 1 1 -14 71.06 5.26 -1 -1 -14 71.23 7.32 -1 -1 -14 73.49 6.69 1 1 -14 80.18 7.55 -1 1 -14 82.98 7.36 -1 1 -14 67.10 4.55 1 -1 -14 59.60 4.65 1 -1 -14 71.02 7.45 2 1 -14 60.32 6.76 -2 -1 -14 62.56 7.80 2 -1 -14 56.86 6.88 2 -1 -14 48.05 4.65 -2 1 -14 61.51 4.18 -2 1 -14 54.35 6.32 -3 1 14 -3.16 4.12 3 1 -14 9.19 2.89 -3 -1 -14 11.11 4.18 3 1 -14 15.66 4.27 3 -1 -14 13.55 3.42 3 -1 -14 6.70 3.81 -3 1 -14 8.50 3.57 -3 1 -14 8.85 2.14 0 2 -14 114.22 6.28 0 2 -14 100.80 8.10 0 -2 -14 104.42 8.85 -1 -2 -14 68.90 7.41 1 2 -14 40.24 5.59 1 2 -14 38.83 6.87 1 -2 -14 61.33 8.10 1 -2 -14 59.29 4.34 -1 2 -14 59.50 6.41 -1 2 -14 54.44 4.33 2 2 -14 13.98 4.01 -2 -2 -14 10.33 3.62 -2 2 14 1.02 4.42 2 2 -14 10.83 2.87 2 -2 -14 12.52 2.89 -2 2 -14 13.28 4.62 2 -2 -14 12.94 3.70 -2 2 -14 12.36 2.40 0 3 -14 16.46 3.06 0 -3 -14 23.90 5.38 0 3 -14 17.06 3.67 1 3 -14 54.77 4.98 -1 -3 -14 45.13 6.48 -1 3 14 36.26 5.82 1 -3 -14 45.88 3.97 1 -3 -14 65.55 8.36 -1 3 -14 41.62 5.56 -1 3 -14 45.11 5.46 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6991 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71072 10.238 10.279 10.697 89.993 90.002 89.996 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59623 ####################################################################### # # 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_Esser_JW_602_0m_a _database_code_depnum_ccdc_archive 'CCDC 2055867' loop_ _audit_author_name _audit_author_address 'Mathias Hermann' ;University of Freiburg Germany ; _audit_update_record ; 2021-01-13 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method ; FinalCif V82 by Daniel Kratzert, Freiburg 2021, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C81 H68' _chemical_formula_moiety 'C76 H56, C5 H12' _chemical_formula_weight 1041.35 _chemical_melting_point ? _chemical_absolute_configuration . _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _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+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.025(2) _cell_length_b 26.772(7) _cell_length_c 27.166(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5837(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7972 _cell_measurement_theta_min 2.6425 _cell_measurement_theta_max 21.5055 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_recrystallization_method 'solvent layering of a CDCl3 solution with n-pentane' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.185 _exptl_crystal_F_000 2216 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.080 _vrf_STRVA01_Esser_JW_602_0m_a ; PROBLEM: Flack parameter is too small RESPONSE: Due to the light atoms and the employed Mo wavelength, an absolute structure cannot be determined. ; _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7181 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.985 _shelx_estimated_absorpt_T_max 0.995 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment N~2~ _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 0.6 _diffrn_detector CCD _diffrn_detector_type 'Bruker APEXII' _diffrn_detector_area_resol_mean 8.3 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX2 QUAZAR' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 53755 _diffrn_reflns_av_unetI/netI 0.0569 _diffrn_reflns_av_R_equivalents 0.0587 _diffrn_reflns_theta_min 1.068 _diffrn_reflns_theta_max 24.275 _diffrn_reflns_theta_full 24.275 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_point_group_measured_fraction_full 0.996 _reflns_number_total 9430 _reflns_number_gt 7541 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.773 _reflns_Friedel_fraction_max 0.993 _reflns_Friedel_fraction_full 0.993 _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 'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Due to the light atoms and the employed Mo wavelength, an absolute structure cannot be determined. ; _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^)+(0.0484P)^2^+3.1437P] 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_number_reflns 9430 _refine_ls_number_parameters 738 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0529 _refine_ls_wR_factor_ref 0.1249 _refine_ls_wR_factor_gt 0.1153 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.230 _refine_diff_density_min -0.224 _refine_diff_density_rms 0.043 _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_Flack -2.5(10) _refine_ls_abs_structure_details ; Flack x determined using 2698 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; 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' _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_ _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 C1 C 0.0470(6) 0.38799(18) 0.47731(17) 0.0336(12) Uani 1 1 d . . . . . C2 C -0.0894(6) 0.41944(18) 0.46976(18) 0.0366(12) Uani 1 1 d . . . . . H2 H -0.176991 0.408468 0.448888 0.044 Uiso 1 1 calc R U . . . C3 C -0.1015(6) 0.46568(19) 0.49140(18) 0.0380(13) Uani 1 1 d . . . . . H3 H -0.196284 0.485906 0.484909 0.046 Uiso 1 1 calc R U . . . C4 C 0.0228(6) 0.48349(18) 0.52275(16) 0.0327(11) Uani 1 1 d . . . . . C5 C 0.1448(6) 0.44945(18) 0.53612(16) 0.0343(12) Uani 1 1 d . . . . . H5 H 0.222722 0.458312 0.560950 0.041 Uiso 1 1 calc R U . . . C6 C 0.1561(7) 0.40317(18) 0.51439(17) 0.0367(13) Uani 1 1 d . . . . . H6 H 0.240771 0.380835 0.524977 0.044 Uiso 1 1 calc R U . . . C7 C 0.0879(6) 0.34687(16) 0.44316(16) 0.0294(11) Uani 1 1 d . . . . . C8 C 0.2448(6) 0.32569(17) 0.44171(18) 0.0360(12) Uani 1 1 d . . . . . H8 H 0.318213 0.330705 0.468689 0.043 Uiso 1 1 calc R U . . . C9 C 0.2980(6) 0.29744(17) 0.40215(17) 0.0341(12) Uani 1 1 d . . . . . H9 H 0.404549 0.282002 0.403369 0.041 Uiso 1 1 calc R U . . . C10 C 0.1992(6) 0.29114(16) 0.36068(17) 0.0310(11) Uani 1 1 d . . . . . C11 C 0.0344(6) 0.30662(17) 0.36464(18) 0.0353(12) Uani 1 1 d . . . . . H11 H -0.041990 0.298549 0.339145 0.042 Uiso 1 1 calc R U . . . C12 C -0.0203(6) 0.33347(19) 0.40487(17) 0.0360(12) Uani 1 1 d . . . . . H12 H -0.134085 0.343098 0.406663 0.043 Uiso 1 1 calc R U . . . C13 C 0.0506(6) 0.53800(18) 0.52990(16) 0.0308(11) Uani 1 1 d . . . . . C14 C 0.0046(6) 0.57132(18) 0.49324(17) 0.0311(11) Uani 1 1 d . . . . . H14 H -0.081614 0.562309 0.470985 0.037 Uiso 1 1 calc R U . . . C15 C 0.0811(6) 0.61733(18) 0.48825(17) 0.0322(11) Uani 1 1 d . . . . . H15 H 0.046068 0.639269 0.462793 0.039 Uiso 1 1 calc R U . . . C16 C 0.2095(6) 0.63220(16) 0.52010(15) 0.0263(11) Uani 1 1 d . . . . . C17 C 0.2331(6) 0.60247(17) 0.56175(16) 0.0312(11) Uani 1 1 d . . . . . H17 H 0.303191 0.614195 0.587450 0.037 Uiso 1 1 calc R U . . . C18 C 0.1567(6) 0.55622(17) 0.56652(16) 0.0304(11) Uani 1 1 d . . . . . H18 H 0.176904 0.536665 0.595087 0.037 Uiso 1 1 calc R U . . . C19 C 0.2776(6) 0.28021(16) 0.31249(17) 0.0295(11) Uani 1 1 d . . . . . C20 C 0.4160(6) 0.24923(17) 0.30636(17) 0.0330(12) Uani 1 1 d . . . . . H20 H 0.441188 0.224869 0.330667 0.040 Uiso 1 1 calc R U . . . C21 C 0.5168(6) 0.25361(16) 0.26522(16) 0.0295(11) Uani 1 1 d . . . . . H21 H 0.609393 0.231812 0.261518 0.035 Uiso 1 1 calc R U . . . C22 C 0.4850(6) 0.28951(16) 0.22902(16) 0.0269(11) Uani 1 1 d . . . . . C23 C 0.3358(6) 0.31549(17) 0.23288(17) 0.0307(11) Uani 1 1 d . . . . . H23 H 0.303119 0.336935 0.206741 0.037 Uiso 1 1 calc R U . . . C24 C 0.2343(6) 0.31119(17) 0.27318(17) 0.0312(11) Uani 1 1 d . . . . . H24 H 0.133044 0.329529 0.274398 0.037 Uiso 1 1 calc R U . . . C25 C 0.3338(6) 0.66865(17) 0.50312(16) 0.0275(11) Uani 1 1 d . . . . . C26 C 0.2974(6) 0.70595(16) 0.46953(16) 0.0279(11) Uani 1 1 d . . . . . H26 H 0.185015 0.716457 0.465847 0.033 Uiso 1 1 calc R U . . . C27 C 0.4192(6) 0.72842(16) 0.44117(16) 0.0289(11) Uani 1 1 d . . . . . H27 H 0.388996 0.753629 0.418233 0.035 Uiso 1 1 calc R U . . . C28 C 0.5851(6) 0.71457(15) 0.44584(16) 0.0255(10) Uani 1 1 d . . . . . C29 C 0.6253(6) 0.68273(16) 0.48451(16) 0.0285(11) Uani 1 1 d . . . . . H29 H 0.739184 0.676350 0.491622 0.034 Uiso 1 1 calc R U . . . C30 C 0.5040(6) 0.66017(17) 0.51280(16) 0.0281(11) Uani 1 1 d . . . . . H30 H 0.535499 0.638721 0.539061 0.034 Uiso 1 1 calc R U . . . C31 C 0.6085(6) 0.30669(15) 0.19275(16) 0.0266(11) Uani 1 1 d . . . . . C32 C 0.7783(6) 0.30460(16) 0.20355(17) 0.0287(11) Uani 1 1 d . . . . . H32 H 0.817414 0.281110 0.227072 0.034 Uiso 1 1 calc R U . . . C33 C 0.8903(6) 0.33599(15) 0.18071(16) 0.0281(11) Uani 1 1 d . . . . . H33 H 1.005780 0.332982 0.187838 0.034 Uiso 1 1 calc R U . . . C34 C 0.8365(6) 0.37222(15) 0.14719(15) 0.0248(10) Uani 1 1 d . . . . . C35 C 0.6729(6) 0.36773(16) 0.13006(16) 0.0269(11) Uani 1 1 d . . . . . H35 H 0.637511 0.387434 0.102919 0.032 Uiso 1 1 calc R U . . . C36 C 0.5621(6) 0.33529(16) 0.15182(16) 0.0289(11) Uani 1 1 d . . . . . H36 H 0.452603 0.332244 0.138884 0.035 Uiso 1 1 calc R U . . . C37 C 0.7077(6) 0.72345(15) 0.40597(16) 0.0267(11) Uani 1 1 d . . . . . C38 C 0.6609(6) 0.71477(15) 0.35781(16) 0.0291(11) Uani 1 1 d . . . . . H38 H 0.545813 0.714635 0.349587 0.035 Uiso 1 1 calc R U . . . C39 C 0.7778(6) 0.70625(16) 0.32117(17) 0.0283(11) Uani 1 1 d . . . . . H39 H 0.741353 0.700207 0.288432 0.034 Uiso 1 1 calc R U . . . C40 C 0.9469(6) 0.70640(15) 0.33154(15) 0.0245(10) Uani 1 1 d . . . . . C41 C 0.9938(6) 0.72214(15) 0.37844(16) 0.0278(11) Uani 1 1 d . . . . . H41 H 1.108425 0.727684 0.385220 0.033 Uiso 1 1 calc R U . . . C42 C 0.8789(6) 0.72985(16) 0.41510(16) 0.0297(11) Uani 1 1 d . . . . . H42 H 0.915400 0.739611 0.446945 0.036 Uiso 1 1 calc R U . . . C43 C 0.9332(6) 0.41894(15) 0.13999(15) 0.0232(10) Uani 1 1 d . . . . . C44 C 1.0551(5) 0.43163(15) 0.17480(15) 0.0230(10) Uani 1 1 d . . . . . H44 H 1.100277 0.406509 0.195591 0.028 Uiso 1 1 calc R U . . . C45 C 1.1095(5) 0.47987(16) 0.17909(15) 0.0237(10) Uani 1 1 d . . . . . C46 C 1.0452(5) 0.51804(15) 0.14855(15) 0.0219(10) Uani 1 1 d . . . . . C47 C 0.9398(6) 0.50508(16) 0.11029(15) 0.0259(10) Uani 1 1 d . . . . . H47 H 0.905105 0.529537 0.087119 0.031 Uiso 1 1 calc R U . . . C48 C 0.8851(6) 0.45581(16) 0.10603(16) 0.0262(11) Uani 1 1 d . . . . . H48 H 0.813615 0.446974 0.079552 0.031 Uiso 1 1 calc R U . . . C49 C 1.0628(6) 0.67886(15) 0.29836(16) 0.0247(10) Uani 1 1 d . . . . . C50 C 1.0307(6) 0.67425(15) 0.24784(16) 0.0252(10) Uani 1 1 d . . . . . H50 H 0.965417 0.698560 0.231203 0.030 Uiso 1 1 calc R U . . . C51 C 1.0955(6) 0.63380(15) 0.22250(15) 0.0235(10) Uani 1 1 d . . . . . C52 C 1.1928(5) 0.59755(15) 0.24736(15) 0.0228(10) Uani 1 1 d . . . . . C53 C 1.2428(6) 0.60575(16) 0.29503(16) 0.0282(11) Uani 1 1 d . . . . . H53 H 1.320079 0.583976 0.310575 0.034 Uiso 1 1 calc R U . . . C54 C 1.1779(6) 0.64658(15) 0.31993(16) 0.0262(11) Uani 1 1 d . . . . . H54 H 1.212996 0.652742 0.352767 0.031 Uiso 1 1 calc R U . . . C55 C 1.2075(5) 0.50259(15) 0.21986(15) 0.0222(10) Uani 1 1 d . . . . . C56 C 1.1849(6) 0.55230(15) 0.21689(16) 0.0245(10) Uani 1 1 d . . . . . C57 C 1.0876(6) 0.56533(15) 0.17295(15) 0.0243(10) Uani 1 1 d . . . . . C58 C 1.3038(5) 0.47191(15) 0.25537(15) 0.0233(10) Uani 1 1 d . . . . . C59 C 1.2332(6) 0.45313(16) 0.29853(17) 0.0298(11) Uani 1 1 d . . . . . C60 C 1.3283(6) 0.42333(17) 0.32951(18) 0.0362(12) Uani 1 1 d . . . . . H60 H 1.280161 0.410539 0.358867 0.043 Uiso 1 1 calc R U . . . C61 C 1.4936(6) 0.41189(17) 0.31812(19) 0.0368(13) Uani 1 1 d . . . . . C62 C 1.5604(6) 0.43038(16) 0.27501(18) 0.0341(12) Uani 1 1 d . . . . . H62 H 1.672054 0.422181 0.266661 0.041 Uiso 1 1 calc R U . . . C63 C 1.4693(6) 0.46053(16) 0.24360(17) 0.0269(11) Uani 1 1 d . . . . . C64 C 1.0426(5) 0.61420(15) 0.17396(15) 0.0234(10) Uani 1 1 d . . . . . C65 C 0.9632(6) 0.64237(15) 0.13363(15) 0.0230(10) Uani 1 1 d . . . . . C66 C 1.0639(6) 0.67452(15) 0.10561(15) 0.0243(10) Uani 1 1 d . . . . . C67 C 0.9987(6) 0.69596(16) 0.06390(16) 0.0286(11) Uani 1 1 d . . . . . H67 H 1.066667 0.717798 0.045008 0.034 Uiso 1 1 calc R U . . . C68 C 0.8384(6) 0.68685(16) 0.04863(16) 0.0300(11) Uani 1 1 d . . . . . C69 C 0.7367(6) 0.65764(17) 0.07819(17) 0.0331(12) Uani 1 1 d . . . . . H69 H 0.623530 0.652831 0.069039 0.040 Uiso 1 1 calc R U . . . C70 C 0.7963(6) 0.63513(15) 0.12106(16) 0.0256(10) Uani 1 1 d . . . . . C71 C 1.0548(6) 0.4658(2) 0.31197(18) 0.0454(14) Uani 1 1 d . . . . . H71A H 1.045006 0.501832 0.317541 0.068 Uiso 1 1 calc R U . . . H71B H 1.023514 0.447846 0.342023 0.068 Uiso 1 1 calc R U . . . H71C H 0.980634 0.455865 0.285037 0.068 Uiso 1 1 calc R U . . . C72 C 1.5961(7) 0.3795(2) 0.3510(2) 0.0539(16) Uani 1 1 d . . . . . H72A H 1.586383 0.344601 0.340356 0.081 Uiso 1 1 calc R U . . . H72B H 1.556085 0.382576 0.384962 0.081 Uiso 1 1 calc R U . . . H72C H 1.712974 0.389884 0.349319 0.081 Uiso 1 1 calc R U . . . C73 C 1.5480(6) 0.48034(19) 0.19748(18) 0.0420(13) Uani 1 1 d . . . . . H73A H 1.497062 0.464253 0.168786 0.063 Uiso 1 1 calc R U . . . H73B H 1.667760 0.473188 0.197941 0.063 Uiso 1 1 calc R U . . . H73C H 1.530627 0.516521 0.195595 0.063 Uiso 1 1 calc R U . . . C74 C 1.2430(6) 0.68489(18) 0.12003(18) 0.0362(12) Uani 1 1 d . . . . . H74A H 1.301931 0.653192 0.124758 0.054 Uiso 1 1 calc R U . . . H74B H 1.245176 0.704070 0.150742 0.054 Uiso 1 1 calc R U . . . H74C H 1.297603 0.704098 0.093905 0.054 Uiso 1 1 calc R U . . . C75 C 0.7768(8) 0.70806(19) 0.00052(18) 0.0465(14) Uani 1 1 d . . . . . H75A H 0.803511 0.684885 -0.026268 0.070 Uiso 1 1 calc R U . . . H75B H 0.830982 0.740262 -0.005624 0.070 Uiso 1 1 calc R U . . . H75C H 0.655833 0.712806 0.002193 0.070 Uiso 1 1 calc R U . . . C76 C 0.6823(6) 0.60391(18) 0.15214(18) 0.0367(12) Uani 1 1 d . . . . . H76A H 0.634508 0.624571 0.178363 0.055 Uiso 1 1 calc R U . . . H76B H 0.745354 0.576296 0.166755 0.055 Uiso 1 1 calc R U . . . H76C H 0.592435 0.590455 0.131613 0.055 Uiso 1 1 calc R U . . . C1_1 C 0.7394(7) 0.5725(2) 0.3095(2) 0.0563(16) Uani 1 1 d . . . . . H1A_1 H 0.843961 0.577632 0.291593 0.085 Uiso 1 1 calc R U . . . H1B_1 H 0.657971 0.597705 0.299350 0.085 Uiso 1 1 calc R U . . . H1C_1 H 0.695846 0.539090 0.302231 0.085 Uiso 1 1 calc R U . . . C2_1 C 0.7712(8) 0.5771(2) 0.3644(2) 0.0560(16) Uani 1 1 d . . . . . H2A_1 H 0.827651 0.609324 0.370719 0.067 Uiso 1 1 calc R U . . . H2B_1 H 0.848139 0.550093 0.374529 0.067 Uiso 1 1 calc R U . . . C3_1 C 0.6131(8) 0.5743(2) 0.3966(2) 0.0577(16) Uani 1 1 d . . . . . H3A_1 H 0.643538 0.582070 0.431030 0.069 Uiso 1 1 calc R U . . . H3B_1 H 0.533350 0.600118 0.385331 0.069 Uiso 1 1 calc R U . . . C4_1 C 0.5297(8) 0.5248(2) 0.3951(2) 0.0699(19) Uani 1 1 d . . . . . H4A_1 H 0.611216 0.498561 0.403993 0.084 Uiso 1 1 calc R U . . . H4B_1 H 0.490504 0.518114 0.361203 0.084 Uiso 1 1 calc R U . . . C5_1 C 0.3814(11) 0.5224(4) 0.4306(3) 0.118(3) Uani 1 1 d . . . . . H5A_1 H 0.304114 0.549766 0.423294 0.176 Uiso 1 1 calc R U . . . H5B_1 H 0.421369 0.525500 0.464508 0.176 Uiso 1 1 calc R U . . . H5C_1 H 0.323820 0.490374 0.426539 0.176 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 C1 0.031(3) 0.038(3) 0.031(3) 0.014(2) 0.003(2) 0.000(2) C2 0.026(3) 0.043(3) 0.041(3) 0.000(2) -0.003(2) -0.006(2) C3 0.026(3) 0.044(3) 0.044(3) 0.005(3) -0.003(2) 0.003(2) C4 0.031(3) 0.042(3) 0.025(2) 0.004(2) 0.004(2) -0.003(2) C5 0.038(3) 0.045(3) 0.020(2) 0.005(2) -0.003(2) 0.003(2) C6 0.041(3) 0.041(3) 0.029(3) 0.008(2) -0.008(3) 0.001(2) C7 0.031(3) 0.031(2) 0.026(2) 0.009(2) -0.002(2) -0.001(2) C8 0.034(3) 0.037(3) 0.037(3) 0.007(2) -0.007(2) 0.001(2) C9 0.033(3) 0.032(3) 0.037(3) 0.007(2) -0.002(3) 0.003(2) C10 0.031(3) 0.027(2) 0.035(3) 0.009(2) -0.006(2) -0.004(2) C11 0.033(3) 0.039(3) 0.034(3) 0.004(2) -0.006(2) -0.004(2) C12 0.025(3) 0.046(3) 0.037(3) 0.010(2) -0.002(2) -0.002(2) C13 0.019(3) 0.048(3) 0.026(3) 0.003(2) 0.003(2) 0.001(2) C14 0.017(3) 0.045(3) 0.031(3) -0.002(2) -0.003(2) 0.004(2) C15 0.027(3) 0.041(3) 0.028(3) 0.004(2) -0.002(2) 0.007(2) C16 0.025(3) 0.032(3) 0.021(2) -0.008(2) 0.001(2) 0.009(2) C17 0.029(3) 0.044(3) 0.021(2) -0.005(2) 0.001(2) 0.007(2) C18 0.026(3) 0.043(3) 0.023(2) 0.004(2) 0.004(2) 0.008(2) C19 0.028(3) 0.027(2) 0.033(3) 0.004(2) -0.003(2) -0.003(2) C20 0.037(3) 0.029(2) 0.033(3) 0.006(2) -0.010(3) 0.001(2) C21 0.032(3) 0.022(2) 0.034(3) -0.001(2) -0.005(2) 0.004(2) C22 0.028(3) 0.021(2) 0.031(3) -0.002(2) -0.004(2) -0.002(2) C23 0.029(3) 0.030(3) 0.033(3) 0.005(2) -0.010(2) 0.002(2) C24 0.024(3) 0.034(3) 0.036(3) 0.001(2) -0.005(2) 0.001(2) C25 0.031(3) 0.031(3) 0.020(2) -0.008(2) -0.002(2) 0.007(2) C26 0.024(3) 0.030(2) 0.030(3) -0.008(2) -0.001(2) 0.010(2) C27 0.033(3) 0.025(2) 0.029(3) -0.003(2) -0.003(2) 0.004(2) C28 0.029(3) 0.022(2) 0.025(2) -0.0086(19) -0.002(2) 0.003(2) C29 0.026(3) 0.031(3) 0.028(3) -0.010(2) -0.010(2) 0.003(2) C30 0.030(3) 0.033(3) 0.021(2) -0.007(2) -0.004(2) 0.004(2) C31 0.028(3) 0.020(2) 0.032(3) -0.004(2) -0.002(2) 0.0028(19) C32 0.030(3) 0.022(2) 0.034(3) 0.001(2) -0.007(2) 0.010(2) C33 0.027(3) 0.022(2) 0.036(3) -0.005(2) -0.002(2) 0.008(2) C34 0.030(3) 0.025(2) 0.020(2) -0.0033(19) 0.002(2) 0.002(2) C35 0.031(3) 0.028(2) 0.022(2) -0.002(2) -0.005(2) 0.000(2) C36 0.027(3) 0.029(3) 0.030(3) -0.003(2) -0.006(2) 0.001(2) C37 0.031(3) 0.020(2) 0.029(3) -0.003(2) -0.005(2) 0.003(2) C38 0.027(3) 0.027(2) 0.034(3) 0.001(2) -0.003(2) 0.006(2) C39 0.034(3) 0.026(2) 0.025(2) 0.001(2) -0.005(2) 0.002(2) C40 0.027(3) 0.018(2) 0.028(2) -0.0024(19) 0.000(2) 0.000(2) C41 0.026(3) 0.024(2) 0.034(3) -0.003(2) -0.005(2) -0.005(2) C42 0.036(3) 0.029(3) 0.024(3) -0.007(2) -0.002(2) -0.004(2) C43 0.024(3) 0.024(2) 0.021(2) -0.0031(19) 0.003(2) 0.007(2) C44 0.022(2) 0.023(2) 0.024(2) -0.0009(19) 0.001(2) 0.007(2) C45 0.021(2) 0.028(2) 0.023(2) -0.002(2) 0.003(2) 0.003(2) C46 0.021(2) 0.026(2) 0.018(2) -0.0003(19) 0.005(2) 0.0015(19) C47 0.026(3) 0.029(2) 0.023(2) 0.0012(19) 0.002(2) 0.005(2) C48 0.026(3) 0.031(3) 0.022(2) -0.007(2) 0.000(2) 0.002(2) C49 0.027(3) 0.019(2) 0.028(2) 0.0011(19) -0.002(2) -0.005(2) C50 0.025(3) 0.021(2) 0.029(2) 0.004(2) -0.003(2) -0.004(2) C51 0.026(3) 0.021(2) 0.023(2) 0.0025(19) 0.002(2) -0.003(2) C52 0.021(2) 0.024(2) 0.024(2) -0.0005(19) 0.001(2) 0.0023(19) C53 0.022(3) 0.032(3) 0.031(3) 0.000(2) -0.005(2) 0.002(2) C54 0.025(3) 0.029(2) 0.025(2) -0.003(2) -0.003(2) -0.004(2) C55 0.020(2) 0.027(2) 0.019(2) -0.0001(18) 0.000(2) 0.001(2) C56 0.020(3) 0.026(2) 0.028(3) 0.003(2) -0.003(2) -0.0020(19) C57 0.027(3) 0.024(2) 0.022(2) 0.0022(19) 0.006(2) 0.003(2) C58 0.024(3) 0.022(2) 0.024(2) -0.0013(19) -0.006(2) 0.000(2) C59 0.030(3) 0.031(3) 0.029(3) 0.000(2) -0.003(2) -0.001(2) C60 0.042(3) 0.031(3) 0.036(3) 0.014(2) -0.005(3) -0.003(2) C61 0.035(3) 0.027(3) 0.048(3) 0.009(2) -0.013(3) -0.008(2) C62 0.025(3) 0.024(2) 0.053(3) 0.005(2) -0.008(3) 0.000(2) C63 0.023(3) 0.024(2) 0.033(3) -0.002(2) 0.000(2) 0.001(2) C64 0.018(2) 0.025(2) 0.027(2) 0.004(2) 0.003(2) -0.0013(19) C65 0.026(3) 0.020(2) 0.022(2) -0.0028(19) -0.001(2) 0.0010(19) C66 0.030(3) 0.019(2) 0.025(2) -0.0044(19) 0.001(2) 0.000(2) C67 0.039(3) 0.023(2) 0.024(2) 0.002(2) -0.001(2) -0.001(2) C68 0.042(3) 0.024(2) 0.025(2) 0.000(2) -0.010(2) 0.001(2) C69 0.030(3) 0.029(3) 0.040(3) 0.002(2) -0.011(2) -0.002(2) C70 0.027(3) 0.019(2) 0.031(3) 0.003(2) -0.003(2) 0.000(2) C71 0.036(3) 0.063(4) 0.037(3) 0.011(3) 0.008(3) 0.008(3) C72 0.036(3) 0.052(3) 0.074(4) 0.027(3) -0.019(3) -0.001(3) C73 0.030(3) 0.044(3) 0.052(3) 0.007(3) 0.007(3) 0.006(2) C74 0.030(3) 0.040(3) 0.039(3) 0.009(2) -0.001(2) -0.004(2) C75 0.063(4) 0.039(3) 0.038(3) 0.006(2) -0.015(3) -0.003(3) C76 0.029(3) 0.042(3) 0.040(3) 0.007(2) -0.002(2) -0.004(2) C1_1 0.049(4) 0.060(4) 0.061(4) 0.010(3) -0.001(3) -0.003(3) C2_1 0.057(4) 0.050(3) 0.061(4) 0.004(3) -0.006(3) 0.004(3) C3_1 0.055(4) 0.050(4) 0.068(4) -0.008(3) -0.010(4) 0.005(3) C4_1 0.066(4) 0.065(4) 0.079(5) -0.009(4) -0.005(4) -0.003(4) C5_1 0.113(7) 0.126(7) 0.114(7) -0.031(6) 0.072(6) -0.040(6) 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 C1 C6 1.395(7) . ? C1 C2 1.396(7) . ? C1 C7 1.477(7) . ? C2 C3 1.374(7) . ? C2 H2 0.9500 . ? C3 C4 1.396(7) . ? C3 H3 0.9500 . ? C4 C5 1.386(6) . ? C4 C13 1.489(7) . ? C5 C6 1.375(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.381(7) . ? C7 C12 1.401(6) . ? C8 C9 1.382(7) . ? C8 H8 0.9500 . ? C9 C10 1.388(6) . ? C9 H9 0.9500 . ? C10 C11 1.390(7) . ? C10 C19 1.481(6) . ? C11 C12 1.380(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.387(6) . ? C13 C18 1.398(6) . ? C14 C15 1.383(6) . ? C14 H14 0.9500 . ? C15 C16 1.403(6) . ? C15 H15 0.9500 . ? C16 C17 1.396(6) . ? C16 C25 1.470(6) . ? C17 C18 1.388(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.396(6) . ? C19 C24 1.396(6) . ? C20 C21 1.385(6) . ? C20 H20 0.9500 . ? C21 C22 1.399(6) . ? C21 H21 0.9500 . ? C22 C23 1.389(6) . ? C22 C31 1.471(6) . ? C23 C24 1.369(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.384(6) . ? C25 C30 1.409(6) . ? C26 C27 1.382(6) . ? C26 H26 0.9500 . ? C27 C28 1.388(6) . ? C27 H27 0.9500 . ? C28 C29 1.391(6) . ? C28 C37 1.482(6) . ? C29 C30 1.379(6) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.395(6) . ? C31 C36 1.400(6) . ? C32 C33 1.378(6) . ? C32 H32 0.9500 . ? C33 C34 1.399(6) . ? C33 H33 0.9500 . ? C34 C35 1.399(6) . ? C34 C43 1.485(6) . ? C35 C36 1.376(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.381(6) . ? C37 C42 1.406(7) . ? C38 C39 1.387(6) . ? C38 H38 0.9500 . ? C39 C40 1.386(6) . ? C39 H39 0.9500 . ? C40 C41 1.394(6) . ? C40 C49 1.491(6) . ? C41 C42 1.373(6) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.402(6) . ? C43 C48 1.405(6) . ? C44 C45 1.368(6) . ? C44 H44 0.9500 . ? C45 C46 1.414(6) . ? C45 C55 1.488(6) . ? C46 C47 1.384(6) . ? C46 C57 1.469(6) . ? C47 C48 1.395(6) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.394(6) . ? C49 C50 1.402(6) . ? C50 C51 1.384(6) . ? C50 H50 0.9500 . ? C51 C52 1.417(6) . ? C51 C64 1.481(6) . ? C52 C53 1.373(6) . ? C52 C56 1.469(6) . ? C53 C54 1.387(6) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.345(6) . ? C55 C58 1.484(6) . ? C56 C57 1.468(6) . ? C57 C64 1.358(6) . ? C58 C59 1.396(6) . ? C58 C63 1.400(6) . ? C59 C60 1.388(6) . ? C59 C71 1.515(7) . ? C60 C61 1.397(7) . ? C60 H60 0.9500 . ? C61 C62 1.380(7) . ? C61 C72 1.493(7) . ? C62 C63 1.383(6) . ? C62 H62 0.9500 . ? C63 C73 1.500(6) . ? C64 C65 1.475(6) . ? C65 C70 1.396(6) . ? C65 C66 1.405(6) . ? C66 C67 1.374(6) . ? C66 C74 1.515(6) . ? C67 C68 1.374(7) . ? C67 H67 0.9500 . ? C68 C69 1.387(7) . ? C68 C75 1.508(6) . ? C69 C70 1.396(6) . ? C69 H69 0.9500 . ? C70 C76 1.500(6) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C1_1 C2_1 1.516(7) . ? C1_1 H1A_1 0.9800 . ? C1_1 H1B_1 0.9800 . ? C1_1 H1C_1 0.9800 . ? C2_1 C3_1 1.543(8) . ? C2_1 H2A_1 0.9900 . ? C2_1 H2B_1 0.9900 . ? C3_1 C4_1 1.485(8) . ? C3_1 H3A_1 0.9900 . ? C3_1 H3B_1 0.9900 . ? C4_1 C5_1 1.533(9) . ? C4_1 H4A_1 0.9900 . ? C4_1 H4B_1 0.9900 . ? C5_1 H5A_1 0.9800 . ? C5_1 H5B_1 0.9800 . ? C5_1 H5C_1 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 C6 C1 C2 115.0(5) . . ? C6 C1 C7 122.1(4) . . ? C2 C1 C7 122.1(4) . . ? C3 C2 C1 122.4(5) . . ? C3 C2 H2 118.8 . . ? C1 C2 H2 118.8 . . ? C2 C3 C4 121.2(5) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? C5 C4 C3 116.1(4) . . ? C5 C4 C13 120.3(4) . . ? C3 C4 C13 121.4(4) . . ? C6 C5 C4 121.8(5) . . ? C6 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C5 C6 C1 122.1(5) . . ? C5 C6 H6 119.0 . . ? C1 C6 H6 119.0 . . ? C8 C7 C12 116.0(4) . . ? C8 C7 C1 121.7(4) . . ? C12 C7 C1 121.3(4) . . ? C7 C8 C9 121.9(5) . . ? C7 C8 H8 119.0 . . ? C9 C8 H8 119.0 . . ? C8 C9 C10 121.4(5) . . ? C8 C9 H9 119.3 . . ? C10 C9 H9 119.3 . . ? C9 C10 C11 116.4(5) . . ? C9 C10 C19 119.9(4) . . ? C11 C10 C19 122.1(4) . . ? C12 C11 C10 121.3(5) . . ? C12 C11 H11 119.4 . . ? C10 C11 H11 119.4 . . ? C11 C12 C7 121.6(5) . . ? C11 C12 H12 119.2 . . ? C7 C12 H12 119.2 . . ? C14 C13 C18 116.7(4) . . ? C14 C13 C4 119.8(4) . . ? C18 C13 C4 121.8(4) . . ? C15 C14 C13 121.7(4) . . ? C15 C14 H14 119.2 . . ? C13 C14 H14 119.2 . . ? C14 C15 C16 121.2(4) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? C17 C16 C15 115.9(4) . . ? C17 C16 C25 122.7(4) . . ? C15 C16 C25 119.6(4) . . ? C18 C17 C16 121.6(4) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C17 C18 C13 120.9(4) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? C20 C19 C24 117.4(4) . . ? C20 C19 C10 124.1(4) . . ? C24 C19 C10 116.9(4) . . ? C21 C20 C19 120.7(4) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C20 C21 C22 121.3(4) . . ? C20 C21 H21 119.4 . . ? C22 C21 H21 119.4 . . ? C23 C22 C21 116.7(4) . . ? C23 C22 C31 118.3(4) . . ? C21 C22 C31 124.2(4) . . ? C24 C23 C22 122.1(4) . . ? C24 C23 H23 119.0 . . ? C22 C23 H23 119.0 . . ? C23 C24 C19 120.9(4) . . ? C23 C24 H24 119.6 . . ? C19 C24 H24 119.6 . . ? C26 C25 C30 116.4(4) . . ? C26 C25 C16 122.9(4) . . ? C30 C25 C16 119.5(4) . . ? C27 C26 C25 122.2(4) . . ? C27 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? C26 C27 C28 120.7(4) . . ? C26 C27 H27 119.6 . . ? C28 C27 H27 119.6 . . ? C27 C28 C29 117.1(4) . . ? C27 C28 C37 121.8(4) . . ? C29 C28 C37 119.8(4) . . ? C30 C29 C28 121.7(4) . . ? C30 C29 H29 119.1 . . ? C28 C29 H29 119.1 . . ? C29 C30 C25 120.6(4) . . ? C29 C30 H30 119.7 . . ? C25 C30 H30 119.7 . . ? C32 C31 C36 116.7(4) . . ? C32 C31 C22 120.3(4) . . ? C36 C31 C22 121.6(4) . . ? C33 C32 C31 121.2(4) . . ? C33 C32 H32 119.4 . . ? C31 C32 H32 119.4 . . ? C32 C33 C34 121.0(4) . . ? C32 C33 H33 119.5 . . ? C34 C33 H33 119.5 . . ? C33 C34 C35 116.5(4) . . ? C33 C34 C43 120.6(4) . . ? C35 C34 C43 121.3(4) . . ? C36 C35 C34 121.2(4) . . ? C36 C35 H35 119.4 . . ? C34 C35 H35 119.4 . . ? C35 C36 C31 121.0(4) . . ? C35 C36 H36 119.5 . . ? C31 C36 H36 119.5 . . ? C38 C37 C42 117.0(4) . . ? C38 C37 C28 119.0(4) . . ? C42 C37 C28 122.6(4) . . ? C37 C38 C39 121.6(4) . . ? C37 C38 H38 119.2 . . ? C39 C38 H38 119.2 . . ? C40 C39 C38 121.1(4) . . ? C40 C39 H39 119.5 . . ? C38 C39 H39 119.5 . . ? C39 C40 C41 116.8(4) . . ? C39 C40 C49 119.1(4) . . ? C41 C40 C49 122.2(4) . . ? C42 C41 C40 121.8(4) . . ? C42 C41 H41 119.1 . . ? C40 C41 H41 119.1 . . ? C41 C42 C37 120.6(4) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? C44 C43 C48 117.7(4) . . ? C44 C43 C34 118.7(4) . . ? C48 C43 C34 122.3(4) . . ? C45 C44 C43 120.6(4) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C44 C45 C46 121.0(4) . . ? C44 C45 C55 128.2(4) . . ? C46 C45 C55 109.5(4) . . ? C47 C46 C45 118.9(4) . . ? C47 C46 C57 134.1(4) . . ? C45 C46 C57 105.9(4) . . ? C46 C47 C48 119.4(4) . . ? C46 C47 H47 120.3 . . ? C48 C47 H47 120.3 . . ? C47 C48 C43 121.5(4) . . ? C47 C48 H48 119.2 . . ? C43 C48 H48 119.2 . . ? C54 C49 C50 118.6(4) . . ? C54 C49 C40 117.8(4) . . ? C50 C49 C40 121.4(4) . . ? C51 C50 C49 119.1(4) . . ? C51 C50 H50 120.4 . . ? C49 C50 H50 120.4 . . ? C50 C51 C52 120.4(4) . . ? C50 C51 C64 127.7(4) . . ? C52 C51 C64 109.9(4) . . ? C53 C52 C51 120.1(4) . . ? C53 C52 C56 132.5(4) . . ? C51 C52 C56 105.8(4) . . ? C52 C53 C54 118.4(4) . . ? C52 C53 H53 120.8 . . ? C54 C53 H53 120.8 . . ? C53 C54 C49 122.2(4) . . ? C53 C54 H54 118.9 . . ? C49 C54 H54 118.9 . . ? C56 C55 C58 131.0(4) . . ? C56 C55 C45 106.8(4) . . ? C58 C55 C45 122.2(4) . . ? C55 C56 C57 110.8(4) . . ? C55 C56 C52 140.9(4) . . ? C57 C56 C52 106.6(3) . . ? C64 C57 C56 110.7(4) . . ? C64 C57 C46 141.1(4) . . ? C56 C57 C46 106.6(3) . . ? C59 C58 C63 119.9(4) . . ? C59 C58 C55 122.3(4) . . ? C63 C58 C55 117.8(4) . . ? C60 C59 C58 119.5(4) . . ? C60 C59 C71 120.1(4) . . ? C58 C59 C71 120.3(4) . . ? C59 C60 C61 120.9(5) . . ? C59 C60 H60 119.5 . . ? C61 C60 H60 119.5 . . ? C62 C61 C60 118.6(5) . . ? C62 C61 C72 120.2(5) . . ? C60 C61 C72 121.2(5) . . ? C61 C62 C63 121.8(5) . . ? C61 C62 H62 119.1 . . ? C63 C62 H62 119.1 . . ? C62 C63 C58 119.2(4) . . ? C62 C63 C73 119.9(4) . . ? C58 C63 C73 120.9(4) . . ? C57 C64 C65 126.4(4) . . ? C57 C64 C51 106.4(4) . . ? C65 C64 C51 127.2(4) . . ? C70 C65 C66 120.3(4) . . ? C70 C65 C64 121.7(4) . . ? C66 C65 C64 117.9(4) . . ? C67 C66 C65 118.9(4) . . ? C67 C66 C74 119.9(4) . . ? C65 C66 C74 121.2(4) . . ? C68 C67 C66 122.1(4) . . ? C68 C67 H67 118.9 . . ? C66 C67 H67 118.9 . . ? C67 C68 C69 118.5(4) . . ? C67 C68 C75 120.1(4) . . ? C69 C68 C75 121.4(5) . . ? C68 C69 C70 121.7(4) . . ? C68 C69 H69 119.2 . . ? C70 C69 H69 119.2 . . ? C65 C70 C69 118.2(4) . . ? C65 C70 C76 121.7(4) . . ? C69 C70 C76 120.1(4) . . ? C59 C71 H71A 109.5 . . ? C59 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C59 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C61 C72 H72A 109.5 . . ? C61 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C61 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C63 C73 H73A 109.5 . . ? C63 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C63 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C66 C74 H74A 109.5 . . ? C66 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C66 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C68 C75 H75A 109.5 . . ? C68 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C68 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C70 C76 H76A 109.5 . . ? C70 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C70 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C2_1 C1_1 H1A_1 109.5 . . ? C2_1 C1_1 H1B_1 109.5 . . ? H1A_1 C1_1 H1B_1 109.5 . . ? C2_1 C1_1 H1C_1 109.5 . . ? H1A_1 C1_1 H1C_1 109.5 . . ? H1B_1 C1_1 H1C_1 109.5 . . ? C1_1 C2_1 C3_1 114.5(5) . . ? C1_1 C2_1 H2A_1 108.6 . . ? C3_1 C2_1 H2A_1 108.6 . . ? C1_1 C2_1 H2B_1 108.6 . . ? C3_1 C2_1 H2B_1 108.6 . . ? H2A_1 C2_1 H2B_1 107.6 . . ? C4_1 C3_1 C2_1 113.5(5) . . ? C4_1 C3_1 H3A_1 108.9 . . ? C2_1 C3_1 H3A_1 108.9 . . ? C4_1 C3_1 H3B_1 108.9 . . ? C2_1 C3_1 H3B_1 108.9 . . ? H3A_1 C3_1 H3B_1 107.7 . . ? C3_1 C4_1 C5_1 111.8(6) . . ? C3_1 C4_1 H4A_1 109.3 . . ? C5_1 C4_1 H4A_1 109.3 . . ? C3_1 C4_1 H4B_1 109.3 . . ? C5_1 C4_1 H4B_1 109.3 . . ? H4A_1 C4_1 H4B_1 107.9 . . ? C4_1 C5_1 H5A_1 109.5 . . ? C4_1 C5_1 H5B_1 109.5 . . ? H5A_1 C5_1 H5B_1 109.5 . . ? C4_1 C5_1 H5C_1 109.5 . . ? H5A_1 C5_1 H5C_1 109.5 . . ? H5B_1 C5_1 H5C_1 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 10.0(7) . . . . ? C7 C1 C2 C3 -159.9(5) . . . . ? C1 C2 C3 C4 -0.6(8) . . . . ? C2 C3 C4 C5 -9.0(7) . . . . ? C2 C3 C4 C13 154.4(5) . . . . ? C3 C4 C5 C6 8.9(7) . . . . ? C13 C4 C5 C6 -154.7(5) . . . . ? C4 C5 C6 C1 0.8(7) . . . . ? C2 C1 C6 C5 -10.1(7) . . . . ? C7 C1 C6 C5 159.8(5) . . . . ? C6 C1 C7 C8 -8.9(7) . . . . ? C2 C1 C7 C8 160.3(5) . . . . ? C6 C1 C7 C12 -177.4(4) . . . . ? C2 C1 C7 C12 -8.2(7) . . . . ? C12 C7 C8 C9 6.9(7) . . . . ? C1 C7 C8 C9 -162.2(4) . . . . ? C7 C8 C9 C10 3.5(7) . . . . ? C8 C9 C10 C11 -11.5(7) . . . . ? C8 C9 C10 C19 154.3(4) . . . . ? C9 C10 C11 C12 9.4(7) . . . . ? C19 C10 C11 C12 -156.1(4) . . . . ? C10 C11 C12 C7 0.8(7) . . . . ? C8 C7 C12 C11 -9.0(7) . . . . ? C1 C7 C12 C11 160.1(4) . . . . ? C5 C4 C13 C14 137.0(5) . . . . ? C3 C4 C13 C14 -25.6(7) . . . . ? C5 C4 C13 C18 -27.2(7) . . . . ? C3 C4 C13 C18 170.1(4) . . . . ? C18 C13 C14 C15 10.7(7) . . . . ? C4 C13 C14 C15 -154.3(5) . . . . ? C13 C14 C15 C16 0.3(7) . . . . ? C14 C15 C16 C17 -11.4(6) . . . . ? C14 C15 C16 C25 153.8(4) . . . . ? C15 C16 C17 C18 11.8(6) . . . . ? C25 C16 C17 C18 -153.0(4) . . . . ? C16 C17 C18 C13 -1.1(7) . . . . ? C14 C13 C18 C17 -10.3(6) . . . . ? C4 C13 C18 C17 154.4(4) . . . . ? C9 C10 C19 C20 38.1(7) . . . . ? C11 C10 C19 C20 -156.9(5) . . . . ? C9 C10 C19 C24 -127.0(5) . . . . ? C11 C10 C19 C24 38.0(6) . . . . ? C24 C19 C20 C21 7.5(7) . . . . ? C10 C19 C20 C21 -157.6(4) . . . . ? C19 C20 C21 C22 0.9(7) . . . . ? C20 C21 C22 C23 -8.7(6) . . . . ? C20 C21 C22 C31 161.1(4) . . . . ? C21 C22 C23 C24 8.2(6) . . . . ? C31 C22 C23 C24 -162.2(4) . . . . ? C22 C23 C24 C19 0.2(7) . . . . ? C20 C19 C24 C23 -8.1(7) . . . . ? C10 C19 C24 C23 158.1(4) . . . . ? C17 C16 C25 C26 -164.5(4) . . . . ? C15 C16 C25 C26 31.3(6) . . . . ? C17 C16 C25 C30 28.9(6) . . . . ? C15 C16 C25 C30 -135.3(4) . . . . ? C30 C25 C26 C27 9.9(6) . . . . ? C16 C25 C26 C27 -157.1(4) . . . . ? C25 C26 C27 C28 -0.8(7) . . . . ? C26 C27 C28 C29 -8.7(6) . . . . ? C26 C27 C28 C37 157.9(4) . . . . ? C27 C28 C29 C30 8.9(6) . . . . ? C37 C28 C29 C30 -158.0(4) . . . . ? C28 C29 C30 C25 0.3(6) . . . . ? C26 C25 C30 C29 -9.6(6) . . . . ? C16 C25 C30 C29 157.8(4) . . . . ? C23 C22 C31 C32 143.0(4) . . . . ? C21 C22 C31 C32 -26.6(6) . . . . ? C23 C22 C31 C36 -22.7(6) . . . . ? C21 C22 C31 C36 167.6(4) . . . . ? C36 C31 C32 C33 11.2(7) . . . . ? C22 C31 C32 C33 -155.2(4) . . . . ? C31 C32 C33 C34 2.3(7) . . . . ? C32 C33 C34 C35 -13.7(6) . . . . ? C32 C33 C34 C43 152.0(4) . . . . ? C33 C34 C35 C36 11.7(6) . . . . ? C43 C34 C35 C36 -153.9(4) . . . . ? C34 C35 C36 C31 1.8(7) . . . . ? C32 C31 C36 C35 -13.3(6) . . . . ? C22 C31 C36 C35 153.0(4) . . . . ? C27 C28 C37 C38 -41.3(6) . . . . ? C29 C28 C37 C38 125.0(5) . . . . ? C27 C28 C37 C42 152.8(4) . . . . ? C29 C28 C37 C42 -40.9(6) . . . . ? C42 C37 C38 C39 8.2(6) . . . . ? C28 C37 C38 C39 -158.5(4) . . . . ? C37 C38 C39 C40 -0.4(7) . . . . ? C38 C39 C40 C41 -8.5(6) . . . . ? C38 C39 C40 C49 156.6(4) . . . . ? C39 C40 C41 C42 9.7(6) . . . . ? C49 C40 C41 C42 -154.9(4) . . . . ? C40 C41 C42 C37 -1.9(7) . . . . ? C38 C37 C42 C41 -7.1(6) . . . . ? C28 C37 C42 C41 159.1(4) . . . . ? C33 C34 C43 C44 -14.8(6) . . . . ? C35 C34 C43 C44 150.3(4) . . . . ? C33 C34 C43 C48 178.8(4) . . . . ? C35 C34 C43 C48 -16.2(6) . . . . ? C48 C43 C44 C45 7.7(6) . . . . ? C34 C43 C44 C45 -159.3(4) . . . . ? C43 C44 C45 C46 -0.3(6) . . . . ? C43 C44 C45 C55 165.4(4) . . . . ? C44 C45 C46 C47 -7.3(6) . . . . ? C55 C45 C46 C47 -175.4(4) . . . . ? C44 C45 C46 C57 162.2(4) . . . . ? C55 C45 C46 C57 -5.8(5) . . . . ? C45 C46 C47 C48 7.0(6) . . . . ? C57 C46 C47 C48 -158.9(5) . . . . ? C46 C47 C48 C43 0.6(7) . . . . ? C44 C43 C48 C47 -8.0(6) . . . . ? C34 C43 C48 C47 158.6(4) . . . . ? C39 C40 C49 C54 -130.8(4) . . . . ? C41 C40 C49 C54 33.4(6) . . . . ? C39 C40 C49 C50 32.0(6) . . . . ? C41 C40 C49 C50 -163.8(4) . . . . ? C54 C49 C50 C51 9.0(6) . . . . ? C40 C49 C50 C51 -153.7(4) . . . . ? C49 C50 C51 C52 0.0(6) . . . . ? C49 C50 C51 C64 162.1(4) . . . . ? C50 C51 C52 C53 -9.0(7) . . . . ? C64 C51 C52 C53 -174.0(4) . . . . ? C50 C51 C52 C56 158.3(4) . . . . ? C64 C51 C52 C56 -6.7(5) . . . . ? C51 C52 C53 C54 8.5(7) . . . . ? C56 C52 C53 C54 -154.9(5) . . . . ? C52 C53 C54 C49 0.8(7) . . . . ? C50 C49 C54 C53 -9.6(6) . . . . ? C40 C49 C54 C53 153.6(4) . . . . ? C44 C45 C55 C56 -159.9(5) . . . . ? C46 C45 C55 C56 7.1(5) . . . . ? C44 C45 C55 C58 18.8(7) . . . . ? C46 C45 C55 C58 -174.2(4) . . . . ? C58 C55 C56 C57 176.1(4) . . . . ? C45 C55 C56 C57 -5.2(5) . . . . ? C58 C55 C56 C52 -21.6(10) . . . . ? C45 C55 C56 C52 157.0(6) . . . . ? C53 C52 C56 C55 5.4(10) . . . . ? C51 C52 C56 C55 -159.7(6) . . . . ? C53 C52 C56 C57 168.1(5) . . . . ? C51 C52 C56 C57 3.0(5) . . . . ? C55 C56 C57 C64 170.4(4) . . . . ? C52 C56 C57 C64 2.0(5) . . . . ? C55 C56 C57 C46 1.7(5) . . . . ? C52 C56 C57 C46 -166.7(4) . . . . ? C47 C46 C57 C64 6.9(9) . . . . ? C45 C46 C57 C64 -160.3(6) . . . . ? C47 C46 C57 C56 169.9(5) . . . . ? C45 C46 C57 C56 2.7(4) . . . . ? C56 C55 C58 C59 90.1(6) . . . . ? C45 C55 C58 C59 -88.3(5) . . . . ? C56 C55 C58 C63 -92.0(6) . . . . ? C45 C55 C58 C63 89.5(5) . . . . ? C63 C58 C59 C60 0.1(6) . . . . ? C55 C58 C59 C60 178.0(4) . . . . ? C63 C58 C59 C71 179.2(4) . . . . ? C55 C58 C59 C71 -3.0(6) . . . . ? C58 C59 C60 C61 0.0(7) . . . . ? C71 C59 C60 C61 -179.0(5) . . . . ? C59 C60 C61 C62 -0.7(7) . . . . ? C59 C60 C61 C72 -179.4(5) . . . . ? C60 C61 C62 C63 1.3(7) . . . . ? C72 C61 C62 C63 180.0(5) . . . . ? C61 C62 C63 C58 -1.2(7) . . . . ? C61 C62 C63 C73 179.1(4) . . . . ? C59 C58 C63 C62 0.4(6) . . . . ? C55 C58 C63 C62 -177.5(4) . . . . ? C59 C58 C63 C73 -179.9(4) . . . . ? C55 C58 C63 C73 2.2(6) . . . . ? C56 C57 C64 C65 171.7(4) . . . . ? C46 C57 C64 C65 -25.8(9) . . . . ? C56 C57 C64 C51 -6.0(5) . . . . ? C46 C57 C64 C51 156.6(5) . . . . ? C50 C51 C64 C57 -155.6(4) . . . . ? C52 C51 C64 C57 8.0(5) . . . . ? C50 C51 C64 C65 26.8(7) . . . . ? C52 C51 C64 C65 -169.6(4) . . . . ? C57 C64 C65 C70 73.5(6) . . . . ? C51 C64 C65 C70 -109.3(5) . . . . ? C57 C64 C65 C66 -102.1(5) . . . . ? C51 C64 C65 C66 75.0(6) . . . . ? C70 C65 C66 C67 -4.3(6) . . . . ? C64 C65 C66 C67 171.3(4) . . . . ? C70 C65 C66 C74 177.0(4) . . . . ? C64 C65 C66 C74 -7.3(6) . . . . ? C65 C66 C67 C68 -0.2(6) . . . . ? C74 C66 C67 C68 178.5(4) . . . . ? C66 C67 C68 C69 4.3(7) . . . . ? C66 C67 C68 C75 -175.2(4) . . . . ? C67 C68 C69 C70 -3.9(7) . . . . ? C75 C68 C69 C70 175.6(4) . . . . ? C66 C65 C70 C69 4.6(6) . . . . ? C64 C65 C70 C69 -170.9(4) . . . . ? C66 C65 C70 C76 -175.7(4) . . . . ? C64 C65 C70 C76 8.8(6) . . . . ? C68 C69 C70 C65 -0.5(7) . . . . ? C68 C69 C70 C76 179.8(4) . . . . ? C1_1 C2_1 C3_1 C4_1 66.0(7) . . . . ? C2_1 C3_1 C4_1 C5_1 175.6(6) . . . . ? _shelx_res_file ; TITL Esser_JW_602_0m_a.res in P2(1)2(1)2(1) Esser_JW_602_0m_a.res created by SHELXL-2018/3 at 13:19:02 on 13-Jan-2021 REM Old TITL Integration of Esser_JW_602 REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.118, Rweak 0.037, Alpha 0.002, Orientation as input REM Flack x = -9.990 ( 9.990 ) from Parsons' quotients REM Formula found by SHELXT: C81 CELL 0.71073 8.0251 26.7721 27.1659 90.000 90.000 90.000 ZERR 4.000 0.0021 0.0069 0.0067 0.000 0.000 0.000 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H UNIT 324 272 SIMU 0.04 0.08 1 TEMP -173.090 SIZE 0.080 0.080 0.220 L.S. 10 BOND $H LIST 4 ACTA CONF FMAP 2 PLAN 20 WGHT 0.048400 3.143700 FVAR 0.28188 C1 1 0.047027 0.387990 0.477309 11.00000 0.03119 0.03848 = 0.03101 0.01357 0.00340 -0.00048 C2 1 -0.089353 0.419444 0.469761 11.00000 0.02576 0.04301 = 0.04114 -0.00034 -0.00288 -0.00629 AFIX 43 H2 2 -0.176991 0.408468 0.448888 11.00000 -1.20000 AFIX 0 C3 1 -0.101523 0.465684 0.491399 11.00000 0.02590 0.04434 = 0.04366 0.00544 -0.00265 0.00316 AFIX 43 H3 2 -0.196284 0.485906 0.484909 11.00000 -1.20000 AFIX 0 C4 1 0.022839 0.483485 0.522749 11.00000 0.03081 0.04231 = 0.02492 0.00359 0.00386 -0.00265 C5 1 0.144803 0.449445 0.536116 11.00000 0.03754 0.04524 = 0.02024 0.00542 -0.00339 0.00295 AFIX 43 H5 2 0.222722 0.458312 0.560950 11.00000 -1.20000 AFIX 0 C6 1 0.156053 0.403171 0.514392 11.00000 0.04061 0.04096 = 0.02863 0.00813 -0.00813 0.00131 AFIX 43 H6 2 0.240771 0.380835 0.524977 11.00000 -1.20000 AFIX 0 C7 1 0.087877 0.346865 0.443155 11.00000 0.03097 0.03091 = 0.02638 0.00906 -0.00203 -0.00113 C8 1 0.244788 0.325695 0.441706 11.00000 0.03378 0.03711 = 0.03697 0.00691 -0.00703 0.00111 AFIX 43 H8 2 0.318213 0.330705 0.468689 11.00000 -1.20000 AFIX 0 C9 1 0.298045 0.297443 0.402151 11.00000 0.03275 0.03243 = 0.03719 0.00735 -0.00223 0.00270 AFIX 43 H9 2 0.404549 0.282002 0.403369 11.00000 -1.20000 AFIX 0 C10 1 0.199237 0.291145 0.360677 11.00000 0.03063 0.02704 = 0.03524 0.00884 -0.00597 -0.00411 C11 1 0.034447 0.306616 0.364637 11.00000 0.03256 0.03914 = 0.03415 0.00369 -0.00649 -0.00415 AFIX 43 H11 2 -0.041990 0.298549 0.339145 11.00000 -1.20000 AFIX 0 C12 1 -0.020312 0.333466 0.404873 11.00000 0.02469 0.04649 = 0.03690 0.01024 -0.00234 -0.00177 AFIX 43 H12 2 -0.134085 0.343098 0.406663 11.00000 -1.20000 AFIX 0 C13 1 0.050605 0.537997 0.529902 11.00000 0.01856 0.04813 = 0.02569 0.00289 0.00280 0.00140 C14 1 0.004617 0.571322 0.493236 11.00000 0.01730 0.04488 = 0.03098 -0.00207 -0.00320 0.00400 AFIX 43 H14 2 -0.081614 0.562309 0.470985 11.00000 -1.20000 AFIX 0 C15 1 0.081100 0.617326 0.488253 11.00000 0.02727 0.04136 = 0.02792 0.00375 -0.00155 0.00679 AFIX 43 H15 2 0.046068 0.639269 0.462793 11.00000 -1.20000 AFIX 0 C16 1 0.209468 0.632201 0.520096 11.00000 0.02529 0.03229 = 0.02132 -0.00785 0.00065 0.00852 C17 1 0.233101 0.602469 0.561746 11.00000 0.02939 0.04354 = 0.02073 -0.00509 0.00052 0.00747 AFIX 43 H17 2 0.303191 0.614195 0.587450 11.00000 -1.20000 AFIX 0 C18 1 0.156744 0.556220 0.566520 11.00000 0.02593 0.04281 = 0.02258 0.00437 0.00447 0.00781 AFIX 43 H18 2 0.176904 0.536665 0.595087 11.00000 -1.20000 AFIX 0 C19 1 0.277618 0.280213 0.312491 11.00000 0.02839 0.02682 = 0.03337 0.00366 -0.00261 -0.00301 C20 1 0.415953 0.249229 0.306356 11.00000 0.03683 0.02862 = 0.03346 0.00622 -0.00992 0.00071 AFIX 43 H20 2 0.441188 0.224869 0.330667 11.00000 -1.20000 AFIX 0 C21 1 0.516819 0.253607 0.265218 11.00000 0.03238 0.02219 = 0.03390 -0.00135 -0.00539 0.00416 AFIX 43 H21 2 0.609393 0.231812 0.261518 11.00000 -1.20000 AFIX 0 C22 1 0.484991 0.289506 0.229018 11.00000 0.02793 0.02143 = 0.03140 -0.00190 -0.00385 -0.00156 C23 1 0.335795 0.315494 0.232880 11.00000 0.02873 0.03029 = 0.03301 0.00519 -0.01022 0.00152 AFIX 43 H23 2 0.303119 0.336935 0.206741 11.00000 -1.20000 AFIX 0 C24 1 0.234302 0.311190 0.273176 11.00000 0.02361 0.03371 = 0.03623 0.00085 -0.00533 0.00082 AFIX 43 H24 2 0.133044 0.329529 0.274398 11.00000 -1.20000 AFIX 0 C25 1 0.333813 0.668652 0.503118 11.00000 0.03126 0.03095 = 0.02041 -0.00808 -0.00239 0.00662 C26 1 0.297395 0.705951 0.469533 11.00000 0.02416 0.02961 = 0.02991 -0.00823 -0.00144 0.00968 AFIX 43 H26 2 0.185015 0.716457 0.465847 11.00000 -1.20000 AFIX 0 C27 1 0.419194 0.728423 0.441173 11.00000 0.03262 0.02541 = 0.02875 -0.00341 -0.00265 0.00423 AFIX 43 H27 2 0.388996 0.753629 0.418233 11.00000 -1.20000 AFIX 0 C28 1 0.585128 0.714571 0.445839 11.00000 0.02940 0.02240 = 0.02472 -0.00863 -0.00164 0.00296 C29 1 0.625254 0.682732 0.484507 11.00000 0.02650 0.03078 = 0.02827 -0.00990 -0.01014 0.00273 AFIX 43 H29 2 0.739184 0.676350 0.491622 11.00000 -1.20000 AFIX 0 C30 1 0.504001 0.660172 0.512803 11.00000 0.03018 0.03280 = 0.02129 -0.00657 -0.00380 0.00356 AFIX 43 H30 2 0.535499 0.638721 0.539061 11.00000 -1.20000 AFIX 0 C31 1 0.608495 0.306694 0.192751 11.00000 0.02765 0.01961 = 0.03248 -0.00387 -0.00186 0.00279 C32 1 0.778287 0.304601 0.203547 11.00000 0.02999 0.02154 = 0.03447 0.00066 -0.00683 0.00954 AFIX 43 H32 2 0.817414 0.281110 0.227072 11.00000 -1.20000 AFIX 0 C33 1 0.890325 0.335994 0.180706 11.00000 0.02670 0.02198 = 0.03572 -0.00492 -0.00227 0.00775 AFIX 43 H33 2 1.005780 0.332982 0.187838 11.00000 -1.20000 AFIX 0 C34 1 0.836536 0.372215 0.147186 11.00000 0.03011 0.02469 = 0.01954 -0.00334 0.00235 0.00223 C35 1 0.672867 0.367729 0.130062 11.00000 0.03084 0.02816 = 0.02182 -0.00236 -0.00511 -0.00017 AFIX 43 H35 2 0.637511 0.387434 0.102919 11.00000 -1.20000 AFIX 0 C36 1 0.562116 0.335287 0.151820 11.00000 0.02726 0.02907 = 0.03043 -0.00253 -0.00579 0.00138 AFIX 43 H36 2 0.452603 0.332244 0.138884 11.00000 -1.20000 AFIX 0 C37 1 0.707728 0.723450 0.405971 11.00000 0.03077 0.02021 = 0.02898 -0.00258 -0.00528 0.00282 C38 1 0.660870 0.714771 0.357811 11.00000 0.02718 0.02652 = 0.03359 0.00073 -0.00300 0.00615 AFIX 43 H38 2 0.545813 0.714635 0.349587 11.00000 -1.20000 AFIX 0 C39 1 0.777765 0.706249 0.321170 11.00000 0.03416 0.02632 = 0.02455 0.00102 -0.00484 0.00216 AFIX 43 H39 2 0.741353 0.700207 0.288432 11.00000 -1.20000 AFIX 0 C40 1 0.946854 0.706405 0.331537 11.00000 0.02743 0.01848 = 0.02753 -0.00236 0.00020 0.00031 C41 1 0.993776 0.722142 0.378437 11.00000 0.02568 0.02384 = 0.03389 -0.00260 -0.00513 -0.00519 AFIX 43 H41 2 1.108425 0.727684 0.385220 11.00000 -1.20000 AFIX 0 C42 1 0.878912 0.729853 0.415097 11.00000 0.03586 0.02904 = 0.02412 -0.00719 -0.00164 -0.00449 AFIX 43 H42 2 0.915400 0.739611 0.446945 11.00000 -1.20000 AFIX 0 C43 1 0.933218 0.418939 0.139995 11.00000 0.02361 0.02447 = 0.02141 -0.00313 0.00285 0.00747 C44 1 1.055094 0.431626 0.174804 11.00000 0.02209 0.02274 = 0.02419 -0.00085 0.00070 0.00719 AFIX 43 H44 2 1.100277 0.406509 0.195591 11.00000 -1.20000 AFIX 0 C45 1 1.109514 0.479867 0.179095 11.00000 0.02108 0.02751 = 0.02253 -0.00157 0.00312 0.00329 C46 1 1.045201 0.518037 0.148551 11.00000 0.02142 0.02579 = 0.01843 -0.00031 0.00495 0.00148 C47 1 0.939849 0.505084 0.110288 11.00000 0.02584 0.02904 = 0.02273 0.00118 0.00169 0.00484 AFIX 43 H47 2 0.905105 0.529537 0.087119 11.00000 -1.20000 AFIX 0 C48 1 0.885100 0.455807 0.106032 11.00000 0.02619 0.03059 = 0.02194 -0.00664 -0.00014 0.00247 AFIX 43 H48 2 0.813615 0.446974 0.079552 11.00000 -1.20000 AFIX 0 C49 1 1.062811 0.678861 0.298360 11.00000 0.02711 0.01882 = 0.02829 0.00115 -0.00242 -0.00506 C50 1 1.030728 0.674249 0.247835 11.00000 0.02533 0.02104 = 0.02914 0.00397 -0.00309 -0.00395 AFIX 43 H50 2 0.965417 0.698560 0.231203 11.00000 -1.20000 AFIX 0 C51 1 1.095485 0.633796 0.222501 11.00000 0.02616 0.02082 = 0.02341 0.00251 0.00223 -0.00283 C52 1 1.192808 0.597548 0.247365 11.00000 0.02069 0.02387 = 0.02398 -0.00050 0.00054 0.00232 C53 1 1.242830 0.605749 0.295027 11.00000 0.02188 0.03193 = 0.03092 -0.00011 -0.00479 0.00236 AFIX 43 H53 2 1.320079 0.583976 0.310575 11.00000 -1.20000 AFIX 0 C54 1 1.177887 0.646577 0.319928 11.00000 0.02454 0.02928 = 0.02493 -0.00257 -0.00256 -0.00422 AFIX 43 H54 2 1.212996 0.652742 0.352767 11.00000 -1.20000 AFIX 0 C55 1 1.207456 0.502589 0.219857 11.00000 0.02027 0.02729 = 0.01900 -0.00007 0.00020 0.00119 C56 1 1.184874 0.552296 0.216888 11.00000 0.01972 0.02556 = 0.02816 0.00332 -0.00277 -0.00203 C57 1 1.087636 0.565328 0.172949 11.00000 0.02731 0.02352 = 0.02216 0.00223 0.00627 0.00271 C58 1 1.303774 0.471908 0.255368 11.00000 0.02397 0.02162 = 0.02444 -0.00135 -0.00633 0.00042 C59 1 1.233161 0.453132 0.298530 11.00000 0.02960 0.03097 = 0.02889 0.00032 -0.00307 -0.00114 C60 1 1.328252 0.423332 0.329505 11.00000 0.04161 0.03068 = 0.03624 0.01354 -0.00479 -0.00265 AFIX 43 H60 2 1.280161 0.410539 0.358867 11.00000 -1.20000 AFIX 0 C61 1 1.493611 0.411890 0.318121 11.00000 0.03522 0.02721 = 0.04782 0.00902 -0.01307 -0.00760 C62 1 1.560399 0.430380 0.275009 11.00000 0.02518 0.02421 = 0.05293 0.00545 -0.00771 -0.00047 AFIX 43 H62 2 1.672054 0.422181 0.266661 11.00000 -1.20000 AFIX 0 C63 1 1.469286 0.460526 0.243601 11.00000 0.02326 0.02446 = 0.03294 -0.00184 0.00015 0.00115 C64 1 1.042587 0.614198 0.173958 11.00000 0.01777 0.02530 = 0.02708 0.00398 0.00275 -0.00131 C65 1 0.963191 0.642366 0.133626 11.00000 0.02605 0.02036 = 0.02245 -0.00278 -0.00062 0.00104 C66 1 1.063889 0.674519 0.105606 11.00000 0.02973 0.01855 = 0.02471 -0.00437 0.00114 0.00018 C67 1 0.998700 0.695964 0.063896 11.00000 0.03897 0.02323 = 0.02373 0.00211 -0.00059 -0.00144 AFIX 43 H67 2 1.066667 0.717798 0.045008 11.00000 -1.20000 AFIX 0 C68 1 0.838394 0.686846 0.048628 11.00000 0.04175 0.02350 = 0.02477 0.00027 -0.00963 0.00087 C69 1 0.736651 0.657638 0.078191 11.00000 0.02966 0.02937 = 0.04033 0.00189 -0.01097 -0.00241 AFIX 43 H69 2 0.623530 0.652831 0.069039 11.00000 -1.20000 AFIX 0 C70 1 0.796284 0.635127 0.121059 11.00000 0.02685 0.01873 = 0.03133 0.00253 -0.00340 -0.00029 C71 1 1.054829 0.465786 0.311970 11.00000 0.03583 0.06340 = 0.03684 0.01117 0.00838 0.00807 AFIX 137 H71A 2 1.045006 0.501832 0.317541 11.00000 -1.50000 H71B 2 1.023514 0.447846 0.342023 11.00000 -1.50000 H71C 2 0.980634 0.455865 0.285037 11.00000 -1.50000 AFIX 0 C72 1 1.596062 0.379452 0.351015 11.00000 0.03629 0.05190 = 0.07356 0.02690 -0.01923 -0.00060 AFIX 137 H72A 2 1.586383 0.344601 0.340356 11.00000 -1.50000 H72B 2 1.556085 0.382576 0.384962 11.00000 -1.50000 H72C 2 1.712974 0.389884 0.349319 11.00000 -1.50000 AFIX 0 C73 1 1.548006 0.480339 0.197484 11.00000 0.03002 0.04400 = 0.05193 0.00696 0.00702 0.00623 AFIX 137 H73A 2 1.497062 0.464253 0.168786 11.00000 -1.50000 H73B 2 1.667760 0.473188 0.197941 11.00000 -1.50000 H73C 2 1.530627 0.516521 0.195595 11.00000 -1.50000 AFIX 0 C74 1 1.242962 0.684885 0.120026 11.00000 0.03024 0.03963 = 0.03861 0.00894 -0.00092 -0.00356 AFIX 137 H74A 2 1.301931 0.653192 0.124758 11.00000 -1.50000 H74B 2 1.245176 0.704070 0.150742 11.00000 -1.50000 H74C 2 1.297603 0.704098 0.093905 11.00000 -1.50000 AFIX 0 C75 1 0.776785 0.708057 0.000519 11.00000 0.06294 0.03858 = 0.03797 0.00584 -0.01507 -0.00350 AFIX 137 H75A 2 0.803511 0.684885 -0.026268 11.00000 -1.50000 H75B 2 0.830982 0.740262 -0.005624 11.00000 -1.50000 H75C 2 0.655833 0.712806 0.002193 11.00000 -1.50000 AFIX 0 C76 1 0.682270 0.603908 0.152140 11.00000 0.02898 0.04154 = 0.03962 0.00729 -0.00201 -0.00390 AFIX 137 H76A 2 0.634508 0.624571 0.178363 11.00000 -1.50000 H76B 2 0.745354 0.576296 0.166755 11.00000 -1.50000 H76C 2 0.592435 0.590455 0.131613 11.00000 -1.50000 AFIX 0 RESI PENB 1 C1 1 0.739434 0.572471 0.309538 11.00000 0.04858 0.05982 = 0.06060 0.00977 -0.00141 -0.00331 AFIX 137 H1A 2 0.843961 0.577632 0.291593 11.00000 -1.50000 H1B 2 0.657971 0.597705 0.299350 11.00000 -1.50000 H1C 2 0.695846 0.539090 0.302231 11.00000 -1.50000 AFIX 0 C2 1 0.771180 0.577088 0.364357 11.00000 0.05663 0.05042 = 0.06098 0.00370 -0.00616 0.00432 AFIX 23 H2A 2 0.827651 0.609324 0.370719 11.00000 -1.20000 H2B 2 0.848139 0.550093 0.374529 11.00000 -1.20000 AFIX 0 C3 1 0.613106 0.574307 0.396552 11.00000 0.05502 0.05006 = 0.06802 -0.00836 -0.01045 0.00486 AFIX 23 H3A 2 0.643538 0.582070 0.431030 11.00000 -1.20000 H3B 2 0.533350 0.600118 0.385331 11.00000 -1.20000 AFIX 0 C4 1 0.529747 0.524826 0.395113 11.00000 0.06632 0.06481 = 0.07853 -0.00888 -0.00492 -0.00268 AFIX 23 H4A 2 0.611216 0.498561 0.403993 11.00000 -1.20000 H4B 2 0.490504 0.518114 0.361203 11.00000 -1.20000 AFIX 0 C5 1 0.381389 0.522398 0.430559 11.00000 0.11259 0.12588 = 0.11442 -0.03099 0.07201 -0.03998 AFIX 137 H5A 2 0.304114 0.549766 0.423294 11.00000 -1.50000 H5B 2 0.421369 0.525500 0.464508 11.00000 -1.50000 H5C 2 0.323820 0.490374 0.426539 11.00000 -1.50000 RESI 0 AFIX 0 HKLF 4 REM Esser_JW_602_0m_a.res in P2(1)2(1)2(1) REM wR2 = 0.124867, GooF = S = 1.05687, Restrained GooF = 1.05687 for all data REM R1 = 0.052883 for 7541 Fo > 4sig(Fo) and 0.075680 for all 9430 data REM 738 parameters refined using 0 restraints END WGHT 0.0480 3.1545 REM Highest difference peak 0.230, deepest hole -0.224, 1-sigma level 0.043 Q1 1 0.6749 0.5382 0.3738 11.00000 0.05 0.23 Q2 1 0.6441 0.5794 0.3517 11.00000 0.05 0.20 Q3 1 0.5161 0.5447 0.4352 11.00000 0.05 0.20 Q4 1 0.9090 0.6955 0.2323 11.00000 0.05 0.20 Q5 1 0.5493 0.6212 0.5291 11.00000 0.05 0.18 Q6 1 1.0182 0.6605 0.0683 11.00000 0.05 0.17 Q7 1 0.2982 0.3799 0.5264 11.00000 0.05 0.17 Q8 1 -0.0226 0.5570 0.4589 11.00000 0.05 0.17 Q9 1 0.0749 0.5389 0.5014 11.00000 0.05 0.17 Q10 1 1.3674 0.6817 0.1016 11.00000 0.05 0.16 Q11 1 0.2601 0.3383 0.5006 11.00000 0.05 0.16 Q12 1 0.0804 0.3401 0.3035 11.00000 0.05 0.16 Q13 1 0.9405 0.7203 0.4502 11.00000 0.05 0.16 Q14 1 0.5018 0.2849 0.3045 11.00000 0.05 0.16 Q15 1 0.5156 0.5812 0.4616 11.00000 0.05 0.15 Q16 1 0.6144 0.4978 0.3638 11.00000 0.05 0.15 Q17 1 0.9033 0.5606 0.1463 11.00000 0.05 0.15 Q18 1 0.4390 0.5858 0.3522 11.00000 0.05 0.15 Q19 1 1.0547 0.4153 0.2076 11.00000 0.05 0.15 Q20 1 -0.1411 0.4214 0.4309 11.00000 0.05 0.15 ; _shelx_res_checksum 89052 _shelx_hkl_file ; 1 0 0 3.61 2.10 1 0 0 5.94 1.89 1 0 0 1.45 1.53 -1 0 0 3.49 1.51 -1 0 0 0.03 1.53 -1 0 0 2.66 2.13 2 0 0 185.49 7.46 2 0 0 181.74 7.80 -2 0 0 185.01 7.73 -2 0 0 182.99 7.61 2 0 0 187.91 8.91 -2 0 0 196.92 8.85 3 0 0 -1.90 2.82 -3 0 0 -2.10 2.55 -3 0 0 -5.38 3.70 -3 0 0 -0.84 3.95 -3 0 0 -2.94 2.82 3 0 0 0.82 2.74 3 0 0 1.37 3.69 4 0 0 714.27 24.96 4 0 0 719.80 24.05 -4 0 0 690.55 26.25 -4 0 0 720.18 24.12 5 0 0 -0.86 3.17 -5 0 0 -2.01 4.79 -5 0 0 0.21 3.53 5 0 0 -6.57 3.49 6 0 0 52.29 7.08 -6 0 0 49.78 6.07 -6 0 0 47.34 8.43 7 0 0 4.13 5.43 -7 0 0 7.49 7.10 -7 0 0 5.78 4.64 8 0 0 68.82 9.72 -8 0 0 66.82 11.17 9 0 0 3.65 6.76 -9 0 0 -18.37 7.80 0 -1 0 1.93 0.45 0 1 0 1.37 0.50 -1 1 0 1241.84 37.19 1 -1 0 1251.80 37.51 1 1 0 1261.28 37.01 -1 1 0 1227.78 37.40 -1 -1 0 1248.17 37.70 1 1 0 1278.83 37.69 -1 1 0 1222.53 37.48 -1 -1 0 1243.39 37.04 1 1 0 1250.35 37.16 -1 -1 0 1285.79 37.87 1 -1 0 1212.03 37.40 1 1 0 1233.96 37.87 -1 -1 0 1231.06 37.14 1 -1 0 1215.41 37.19 -2 -1 0 465.34 16.70 -2 -1 0 473.17 15.40 2 -1 0 465.28 16.37 -2 1 0 479.38 15.56 2 -1 0 476.94 16.12 -2 -1 0 452.18 15.56 2 -1 0 467.95 15.52 2 1 0 472.86 15.34 -2 -1 0 457.60 16.84 2 1 0 459.72 15.68 -2 1 0 464.94 16.01 -2 1 0 471.05 16.46 3 -1 0 122.58 7.07 -3 1 0 106.89 6.55 3 -1 0 117.45 6.72 3 1 0 123.37 6.41 -3 1 0 127.04 8.03 3 1 0 113.34 6.83 -3 1 0 128.75 7.26 3 -1 0 121.11 7.63 -3 -1 0 113.59 6.38 -3 -1 0 108.19 8.12 -3 -1 0 110.61 6.72 4 -1 0 23.14 5.04 4 1 0 13.32 3.77 4 1 0 11.43 4.30 4 -1 0 8.92 3.92 -4 -1 0 24.64 6.13 -4 -1 0 20.63 4.19 -4 1 0 15.11 5.54 -4 1 0 9.95 4.10 5 1 0 69.75 7.08 -5 -1 0 71.68 6.22 -5 1 0 74.53 6.53 -5 -1 0 73.53 8.80 -5 1 0 72.29 8.48 5 1 0 62.89 5.82 5 -1 0 69.15 7.24 6 1 0 3.81 4.17 -6 -1 0 4.79 4.01 -6 1 0 10.83 6.35 -6 1 0 6.30 4.06 6 -1 0 4.57 4.92 -6 -1 0 9.74 6.70 -7 1 0 116.36 12.51 7 1 0 109.49 10.31 -7 1 0 118.28 9.12 7 -1 0 106.20 10.09 -7 -1 0 117.10 9.09 -7 -1 0 121.26 13.05 8 -1 0 3.70 6.10 -8 -1 0 4.75 7.72 -8 1 0 5.96 7.48 8 1 0 0.94 5.46 -9 -1 0 4.02 8.42 9 -1 0 7.90 6.97 -9 1 0 -2.46 7.51 0 -2 0 185.87 5.99 0 2 0 183.06 5.96 0 2 0 189.83 6.13 0 -2 0 185.24 6.14 0 2 0 180.80 5.80 0 -2 0 181.98 5.78 1 2 0 678.29 20.62 1 2 0 651.80 19.89 -1 2 0 642.47 20.40 1 2 0 647.99 20.88 1 -2 0 665.17 20.30 -1 2 0 638.45 20.19 -1 -2 0 634.11 19.89 1 -2 0 662.62 20.57 -1 -2 0 642.17 20.76 -1 2 0 653.76 20.30 -1 -2 0 652.69 20.65 1 -2 0 647.43 20.30 1 2 0 656.51 19.92 -1 -2 0 654.96 19.93 -2 -2 0 605.60 20.83 -2 2 0 595.40 19.46 2 2 0 590.02 19.38 2 -2 0 610.27 19.50 -2 -2 0 594.90 19.20 2 -2 0 584.86 19.90 2 2 0 601.53 19.06 2 2 0 635.20 20.44 2 -2 0 597.77 20.13 -2 2 0 593.63 19.97 -2 -2 0 602.55 19.41 -2 2 0 592.02 20.07 -3 2 0 59.02 5.93 3 -2 0 62.50 5.05 -3 -2 0 64.71 4.82 3 2 0 46.89 4.66 -3 2 0 55.83 5.18 3 2 0 59.97 4.71 3 -2 0 44.48 4.98 -3 -2 0 53.04 6.26 3 -2 0 56.93 5.86 -3 -2 0 60.97 5.04 -3 2 0 60.11 4.98 -4 -2 0 107.99 9.49 -4 2 0 104.72 8.93 4 2 0 108.70 7.75 4 -2 0 108.22 8.55 4 2 0 123.31 7.10 4 -2 0 111.76 7.43 -4 2 0 121.76 7.42 -4 -2 0 110.41 7.27 -5 2 0 186.90 12.06 -5 2 0 194.05 10.25 5 2 0 207.97 9.68 5 -2 0 227.88 11.89 5 2 0 210.93 10.92 -5 -2 0 208.82 13.03 -5 -2 0 195.65 9.98 -6 -2 0 6.62 6.51 -6 2 0 1.15 4.04 6 2 0 2.00 4.28 -6 -2 0 1.26 4.00 6 -2 0 1.66 4.96 -6 2 0 6.52 6.52 -7 2 0 63.28 9.91 7 2 0 41.15 7.33 -7 2 0 64.98 7.23 -7 -2 0 58.39 6.98 7 -2 0 55.65 8.54 -7 -2 0 70.66 10.72 -8 -2 0 48.09 10.89 -8 2 0 26.41 8.65 8 -2 0 27.44 7.48 8 2 0 26.30 6.88 -9 2 0 8.23 9.34 9 -2 0 1.62 6.45 -9 -2 0 3.76 8.30 0 3 0 2.02 1.12 0 -3 0 0.56 1.50 0 -3 0 -1.18 1.24 0 3 0 -0.58 1.51 0 3 0 0.62 1.21 0 -3 0 1.55 0.93 -1 -3 0 153.88 5.70 1 3 0 160.01 5.66 -1 -3 0 155.61 6.83 -1 -3 0 147.86 5.67 1 -3 0 157.10 6.63 -1 -3 0 152.36 5.90 -1 3 0 153.09 6.04 -1 3 0 150.81 6.46 1 3 0 151.95 7.05 1 -3 0 149.28 6.29 -1 -3 0 158.12 6.74 1 3 0 147.97 5.84 1 -3 0 148.40 6.07 -1 3 0 145.79 6.53 2 3 0 768.79 24.43 -2 -3 0 774.25 25.93 -2 3 0 783.76 25.17 -2 -3 0 783.28 25.81 -2 -3 0 790.83 24.42 2 -3 0 792.15 25.23 -2 3 0 776.57 25.17 2 -3 0 766.62 24.80 2 -3 0 753.86 25.25 2 3 0 791.20 25.61 2 3 0 758.89 26.11 -2 3 0 787.90 24.87 2 3 0 775.48 24.23 -2 -3 0 792.78 24.56 -3 3 0 81.29 5.91 3 -3 0 84.35 6.64 -3 3 0 97.85 7.54 3 3 0 72.01 5.61 3 -3 0 85.80 5.98 -3 -3 0 86.65 5.75 -3 -3 0 89.00 5.64 -3 3 0 84.34 6.67 3 -3 0 82.28 6.54 -3 -3 0 84.26 7.31 3 3 0 84.04 5.30 -4 -3 0 12.53 5.89 -4 -3 0 19.15 4.09 4 -3 0 15.06 4.47 4 3 0 16.02 3.65 4 -3 0 11.11 4.54 -4 3 0 18.20 5.86 -4 3 0 9.06 3.97 4 3 0 6.15 3.74 -5 3 0 93.25 7.24 5 -3 0 79.28 7.96 5 3 0 84.94 6.50 -5 3 0 97.89 9.21 5 3 0 100.28 7.66 -5 -3 0 94.51 7.05 -5 -3 0 107.63 10.37 6 3 0 13.20 4.86 -6 3 0 8.73 4.47 -6 3 0 10.08 6.71 -6 -3 0 16.41 4.59 -6 -3 0 11.47 6.92 6 -3 0 0.32 5.05 -7 -3 0 3.15 4.61 7 -3 0 1.58 5.19 7 3 0 13.70 5.50 -7 3 0 2.36 4.57 -7 3 0 4.78 7.29 -7 -3 0 17.93 7.88 -8 3 0 5.32 7.35 8 -3 0 10.43 6.51 -8 -3 0 7.66 8.17 8 3 0 -3.08 5.19 -9 3 0 -0.85 7.70 -9 -3 0 3.49 8.33 9 -3 0 9.59 7.44 0 -4 0 5.30 2.02 0 4 0 5.58 2.26 0 4 0 3.65 1.58 0 4 0 3.05 1.80 0 -4 0 2.58 1.32 0 -4 0 1.34 2.11 -1 -4 0 369.28 12.52 1 -4 0 382.59 13.18 1 4 0 382.88 12.46 -1 -4 0 377.56 12.19 1 4 0 381.78 12.19 1 -4 0 377.39 12.99 -1 4 0 374.71 12.31 -1 -4 0 373.56 12.33 -1 -4 0 368.72 13.06 -1 4 0 380.19 13.04 1 -4 0 387.62 12.43 1 4 0 380.85 12.47 -1 -4 0 377.01 13.13 1 4 0 378.28 13.40 -1 4 0 382.26 13.13 -2 -4 0 640.35 20.12 -2 4 0 619.60 20.95 2 4 0 632.08 20.05 -2 -4 0 621.89 21.48 2 4 0 609.96 21.87 2 -4 0 611.49 21.05 -2 4 0 620.41 20.69 -2 4 0 616.28 20.60 -2 -4 0 634.48 20.09 2 4 0 643.00 21.25 2 -4 0 637.58 20.76 2 -4 0 604.93 20.55 2 4 0 628.41 19.96 -2 -4 0 640.31 21.67 -3 4 0 18.42 3.93 -3 -4 0 23.14 3.53 3 -4 0 23.56 4.09 -3 -4 0 17.02 5.08 -3 -4 0 30.25 3.90 3 4 0 28.50 3.68 3 4 0 18.93 3.17 3 -4 0 29.28 4.69 3 -4 0 14.62 4.65 -3 4 0 28.34 5.00 4 4 0 8.38 3.29 -4 4 0 15.30 4.14 -4 4 0 15.36 5.58 -4 -4 0 9.66 5.61 4 4 0 12.84 3.93 4 -4 0 14.26 4.45 4 -4 0 12.58 4.59 -4 -4 0 20.28 4.13 5 4 0 150.22 7.92 -5 4 0 161.70 10.73 -5 -4 0 143.82 11.95 5 -4 0 149.04 10.52 5 4 0 152.83 9.01 -5 -4 0 139.43 8.38 -5 4 0 155.23 9.19 6 4 0 2.97 4.21 -6 -4 0 2.90 4.01 6 -4 0 12.23 5.63 -6 4 0 7.42 4.37 -6 4 0 0.81 6.02 -6 -4 0 10.29 6.61 -7 -4 0 -0.20 5.65 -7 4 0 -12.32 5.61 -7 -4 0 -0.92 6.92 7 -4 0 7.34 5.71 -7 4 0 -2.08 4.12 7 4 0 -4.94 4.39 -8 -4 0 17.30 9.08 8 -4 0 10.43 7.04 -8 4 0 19.58 8.12 8 4 0 8.27 5.72 -9 4 0 6.98 7.78 -9 -4 0 -0.04 9.70 9 -4 0 -0.73 7.04 0 5 0 6.01 2.13 0 -5 0 4.29 1.59 0 -5 0 8.95 2.72 0 5 0 2.95 1.84 0 5 0 6.26 2.60 0 -5 0 6.94 2.30 -1 -5 0 77.41 4.28 -1 -5 0 72.70 4.42 -1 -5 0 87.05 4.06 1 -5 0 81.37 4.23 -1 -5 0 72.78 5.07 1 -5 0 85.80 5.30 1 5 0 80.27 5.53 -1 5 0 82.32 5.16 1 5 0 81.46 4.14 -1 5 0 83.13 4.13 1 -5 0 78.22 5.39 -1 5 0 83.09 5.27 1 5 0 83.25 4.50 2 5 0 37.91 3.32 2 -5 0 33.18 4.19 -2 -5 0 40.40 4.90 2 5 0 40.85 3.33 2 -5 0 37.02 4.56 -2 -5 0 42.55 4.92 -2 -5 0 38.07 3.48 -2 -5 0 38.67 3.20 -2 5 0 37.38 3.74 -2 5 0 38.87 4.07 2 5 0 35.55 5.22 -2 -5 0 43.27 3.45 -2 5 0 39.52 4.28 2 -5 0 36.18 3.81 -3 -5 0 103.32 6.18 3 5 0 96.58 8.61 3 5 0 96.80 5.93 3 -5 0 90.49 6.90 -3 5 0 104.03 7.13 3 -5 0 93.50 7.41 -3 -5 0 111.29 8.54 -3 5 0 97.53 7.06 3 5 0 104.65 6.07 3 -5 0 107.33 7.29 -3 -5 0 104.32 6.17 -4 5 0 28.56 5.44 4 5 0 26.62 4.22 -4 5 0 33.70 5.04 4 5 0 33.79 4.09 4 -5 0 40.02 6.46 -4 -5 0 32.29 6.56 -4 -5 0 32.24 4.60 -5 -5 0 17.11 4.17 -5 5 0 7.15 4.73 -5 5 0 5.20 4.10 5 -5 0 10.72 4.68 5 5 0 6.35 3.82 -5 -5 0 6.45 5.54 -6 -5 0 0.25 3.88 6 -5 0 -0.19 5.05 -6 5 0 0.89 4.24 6 5 0 1.32 4.01 -6 5 0 -5.17 4.97 -6 -5 0 -0.57 6.27 7 5 0 21.66 5.81 -7 5 0 15.06 5.54 -7 5 0 15.71 7.35 -7 -5 0 26.47 8.64 7 -5 0 10.24 6.59 8 -5 0 -9.93 5.12 -8 -5 0 -4.64 7.24 -8 5 0 10.76 8.08 8 5 0 -6.90 4.67 -9 5 0 -9.66 7.03 9 -5 0 6.27 7.32 0 6 0 705.55 22.92 0 -6 0 710.62 22.00 0 -6 0 705.06 22.90 0 -6 0 709.61 22.70 0 6 0 722.97 22.19 0 6 0 739.40 22.62 -1 -6 0 1.18 1.67 -1 -6 0 -0.75 2.54 -1 -6 0 3.44 2.20 -1 6 0 2.01 3.01 -1 6 0 -4.02 2.67 -1 6 0 1.33 1.87 1 -6 0 0.15 1.89 1 6 0 3.82 2.60 1 -6 0 0.03 2.95 -1 -6 0 3.66 2.08 1 6 0 0.81 2.92 1 6 0 2.92 2.03 1 -6 0 -5.90 3.06 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4.56 -4 7 0 29.58 5.22 -5 -7 0 6.96 5.56 -5 7 0 2.99 4.94 5 -7 0 7.17 5.05 5 7 0 8.11 3.70 -5 7 0 6.14 4.19 -5 -7 0 6.97 3.80 6 7 0 4.04 4.02 6 -7 0 -3.13 5.60 -6 -7 0 1.42 6.64 -6 7 0 5.82 4.75 -6 7 0 3.24 5.18 -6 -7 0 0.97 4.15 7 7 0 76.14 8.09 -7 -7 0 116.01 13.18 -7 7 0 106.01 11.62 7 -7 0 112.17 11.71 -7 7 0 104.22 9.41 8 -7 0 20.62 7.93 -8 7 0 32.00 9.16 -8 -7 0 33.30 10.10 9 -7 0 6.05 7.67 -9 7 0 2.97 7.34 0 8 0 2961.24 88.43 0 -8 0 2968.57 88.22 0 -8 0 2987.03 89.40 0 -8 0 2985.09 89.07 0 8 0 2992.77 88.91 0 8 0 2952.95 89.31 0 -8 0 2988.72 88.88 1 -8 0 110.44 6.55 -1 -8 0 103.58 5.75 -1 8 0 106.28 4.83 -1 -8 0 99.76 5.54 1 8 0 102.86 5.49 -1 -8 0 105.11 5.95 -1 8 0 97.62 6.49 -1 -8 0 104.03 5.16 1 -8 0 98.16 6.45 1 -8 0 109.94 5.06 -1 8 0 109.58 6.49 1 8 0 109.86 5.94 -1 -8 0 101.01 5.36 1 8 0 107.68 6.27 -2 8 0 141.36 8.05 -2 -8 0 154.06 7.16 2 8 0 141.22 6.64 2 -8 0 137.53 8.00 2 8 0 155.49 7.42 2 -8 0 150.73 7.24 2 8 0 153.60 9.06 -2 -8 0 153.42 7.20 2 -8 0 153.01 8.49 -2 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18.53 7.08 4 -1 28 9.53 6.33 -4 1 -28 11.63 7.51 4 1 28 16.63 7.53 0 2 -28 201.49 13.22 0 2 28 190.47 11.41 0 -2 28 177.32 15.56 0 2 28 206.30 15.71 0 -2 -28 188.80 12.03 1 -2 28 -1.16 6.35 1 -2 28 -0.10 4.37 -1 -2 -28 6.98 5.39 1 2 -28 4.68 5.32 -1 2 28 10.18 7.35 -1 2 -28 4.37 5.23 1 2 28 3.38 4.93 1 -2 -28 8.24 5.29 -1 -2 28 13.55 8.74 -2 -2 -28 33.36 6.99 2 -2 28 30.37 6.99 -2 2 28 21.82 9.20 2 2 -28 23.71 6.74 2 2 28 28.84 7.14 -2 -2 28 48.54 10.55 -2 2 -28 34.70 7.92 3 -2 28 24.32 6.95 -3 -2 -28 27.37 7.79 -3 2 28 20.53 10.29 3 2 -28 34.29 8.41 -3 -2 28 16.71 9.31 -3 2 -28 23.31 7.64 3 2 28 26.56 7.23 -4 -2 -28 7.95 6.62 4 -2 28 20.40 7.63 4 2 28 6.10 6.86 -4 2 -28 18.98 8.10 0 3 -28 45.24 7.51 0 3 28 50.90 6.94 0 -3 28 48.44 9.54 0 3 28 66.02 10.52 0 -3 -28 52.51 7.31 1 -3 28 24.68 5.91 1 -3 28 39.97 8.76 -1 -3 -28 15.03 5.73 -1 3 28 32.27 9.29 1 3 -28 29.20 6.70 -1 3 -28 21.04 6.25 -1 -3 28 13.64 8.97 1 3 28 36.24 6.73 -2 -3 -28 62.32 8.07 2 -3 28 69.57 8.89 -2 3 28 60.07 10.85 2 3 -28 61.26 9.07 -2 3 -28 66.84 9.41 2 3 28 63.84 8.54 -2 -3 28 82.29 12.79 3 3 -28 2.26 6.13 3 -3 28 -0.42 5.65 -3 -3 -28 7.63 6.57 -3 3 28 16.40 8.72 3 3 28 4.36 5.57 -3 -3 28 4.70 8.25 -3 3 -28 13.54 6.60 4 -3 28 6.49 6.16 4 3 -28 5.42 7.16 -4 -3 -28 5.76 6.76 -4 3 -28 0.61 6.72 4 3 28 -0.12 5.91 0 4 28 12.68 7.23 0 -4 28 9.51 7.69 0 4 -28 0.22 5.37 0 4 28 5.53 4.65 1 -4 28 11.91 4.96 -1 -4 -28 8.08 5.12 1 -4 28 11.08 7.43 1 4 -28 8.25 6.33 -1 4 28 12.72 8.58 1 4 28 9.53 5.40 -1 -4 28 9.30 7.93 -1 4 -28 8.82 5.94 2 -4 28 25.93 6.52 2 4 -28 45.59 8.45 -2 -4 -28 20.47 6.69 -2 4 28 32.61 9.51 -2 4 -28 38.78 7.62 2 4 28 29.04 6.53 -2 -4 28 47.18 10.78 3 -4 28 21.28 7.31 -3 -4 -28 26.85 6.70 3 4 -28 29.21 7.70 -3 4 28 41.54 11.25 3 4 28 21.30 6.59 -3 -4 28 24.59 9.85 -3 4 -28 14.99 7.55 4 -4 28 0.88 6.35 4 4 -28 -1.31 6.97 -4 -4 -28 0.08 6.51 -4 4 -28 1.95 8.50 4 4 28 1.30 7.52 0 5 28 62.65 7.87 0 5 28 63.82 10.45 0 -5 28 50.18 10.48 0 5 -28 76.78 9.55 -1 5 28 10.55 5.03 1 -5 28 11.90 7.35 -1 5 28 16.16 8.52 -1 -5 -28 3.53 4.90 1 5 -28 6.14 6.16 -1 5 -28 7.05 5.77 -1 -5 28 -4.95 8.16 1 5 28 1.86 4.77 2 -5 28 9.42 5.50 -2 -5 -28 9.18 5.82 -2 5 28 -12.43 7.55 2 5 -28 12.80 6.86 -2 5 -28 0.98 5.45 2 5 28 15.13 5.76 -2 -5 28 25.79 9.24 -3 5 28 36.36 10.40 3 -5 28 27.10 7.62 -3 -5 -28 40.65 7.88 3 5 -28 15.39 7.78 3 5 28 30.50 7.25 -3 5 -28 25.65 7.78 -3 -5 28 28.46 10.09 0 -6 28 -1.87 7.68 0 6 -28 7.87 5.74 0 -6 -28 -5.23 4.64 0 6 28 3.59 6.70 0 6 28 3.95 4.95 1 6 -28 28.18 6.97 -1 6 28 27.15 9.45 1 -6 28 16.83 7.86 -1 6 28 24.56 5.64 1 6 28 18.81 6.08 -1 -6 28 15.41 8.38 -1 6 -28 15.31 6.30 -2 -6 -28 8.81 5.56 2 -6 28 8.72 5.58 -2 6 28 7.65 8.94 2 6 -28 20.99 7.35 -2 -6 28 3.16 8.83 2 6 28 7.84 6.07 -2 6 -28 12.89 6.14 -3 6 28 11.90 9.51 3 6 -28 7.96 7.21 -3 -6 -28 -6.04 5.41 3 -6 28 7.67 6.16 3 6 28 -0.90 6.31 -3 -6 28 3.53 8.28 -3 6 -28 0.03 7.15 0 -7 28 8.64 7.61 0 -7 -28 8.62 5.91 0 7 -28 18.90 6.44 0 7 28 18.37 6.02 0 7 28 15.67 7.96 -1 7 28 13.58 5.18 1 7 -28 15.99 6.91 -1 7 28 20.93 8.61 1 -7 28 17.87 7.92 1 -7 -28 16.00 6.57 1 7 28 13.98 6.24 -1 -7 28 12.16 8.25 -1 7 -28 8.65 6.67 2 -7 28 5.34 5.56 -2 7 28 19.13 8.97 2 7 -28 13.43 6.64 -2 -7 28 1.18 9.41 2 7 28 4.33 5.99 -2 7 -28 2.12 5.60 3 -7 28 41.27 8.25 3 7 -28 35.20 8.43 -3 7 28 28.37 9.66 -3 -7 -28 27.79 7.39 -3 -7 28 30.30 10.79 3 7 28 39.00 8.13 -3 7 -28 33.33 8.27 0 8 -28 21.72 6.89 0 8 28 29.26 6.66 0 -8 -28 27.72 6.59 0 8 28 13.75 7.75 0 -8 28 45.66 10.21 1 -8 28 -0.33 7.22 -1 8 28 5.63 5.06 -1 8 28 10.12 8.44 1 8 -28 2.07 5.70 -1 -8 28 12.06 7.92 1 8 28 12.25 5.77 -1 8 -28 -2.83 5.08 1 -8 -28 14.32 5.74 -2 8 28 0.75 7.34 2 -8 28 13.42 5.82 2 8 -28 10.31 6.41 -2 8 -28 9.65 6.97 -2 -8 28 -2.54 8.94 2 8 28 -2.04 5.19 3 -8 28 58.44 8.64 3 8 -28 39.12 9.07 -3 8 28 68.76 12.58 3 8 28 53.50 8.69 -3 -8 28 33.32 12.20 -3 8 -28 49.76 10.56 0 9 28 8.69 7.06 0 9 28 0.38 5.11 0 9 -28 -6.66 4.76 0 -9 28 -5.17 7.75 0 -9 -28 -5.31 5.43 -1 9 28 -0.70 7.84 -1 9 28 3.04 4.81 1 -9 28 2.34 7.33 1 9 -28 -9.52 5.19 1 -9 -28 4.82 5.40 -1 9 -28 9.52 6.22 1 9 28 -5.64 5.00 -1 -9 28 0.96 7.50 -2 9 28 7.55 7.84 2 9 -28 -3.22 6.52 -2 -9 28 5.35 8.35 -2 9 -28 12.55 6.99 2 9 28 6.31 5.29 3 -9 28 11.50 6.85 3 9 -28 8.11 7.25 -3 9 28 20.29 9.28 3 9 28 12.13 6.39 0 10 -28 7.96 6.31 0 -10 -28 -1.51 5.59 0 -10 28 12.09 8.64 0 10 28 1.98 5.33 0 10 28 3.32 6.91 -1 10 28 6.28 7.62 1 -10 28 9.31 6.94 1 10 -28 8.30 6.31 -1 -10 -28 -0.14 5.87 -1 10 28 6.36 5.34 -1 -10 28 7.01 8.03 1 10 28 2.62 5.45 -1 10 -28 8.87 5.99 1 -10 -28 5.81 5.78 -2 10 28 19.44 9.16 2 10 -28 6.85 6.68 -2 10 -28 5.70 6.84 2 10 28 -5.71 5.26 -2 -10 28 -0.89 8.06 0 -11 -28 29.09 7.17 0 11 28 36.87 7.17 0 11 -28 35.20 8.16 0 -11 28 36.71 10.15 0 11 28 37.72 8.95 -1 11 28 4.11 7.59 1 -11 28 15.03 8.29 -1 -11 -28 13.54 6.85 1 11 -28 4.42 7.14 -1 11 28 5.47 5.55 -1 -11 28 25.84 9.02 -1 11 -28 4.51 5.92 1 -11 -28 7.59 6.29 1 11 28 15.06 6.29 2 11 -28 7.57 8.10 -2 11 28 26.92 9.30 2 11 28 12.33 6.72 -2 -11 28 15.60 10.22 0 12 -28 -6.19 6.17 0 -12 -28 7.23 6.40 0 12 28 -11.76 5.32 0 -12 28 6.40 7.59 0 12 28 -7.26 4.81 -1 12 28 2.37 5.64 -1 12 28 13.97 8.16 1 -12 28 4.16 6.84 -1 -12 -28 -1.91 6.02 1 12 -28 -6.91 6.61 1 -12 -28 3.24 6.14 -1 12 -28 7.21 6.36 1 12 28 4.17 5.84 -1 -12 28 15.47 9.44 2 12 -28 -0.13 7.12 -2 12 28 26.84 9.47 2 12 28 14.40 6.60 0 13 28 3.56 6.79 0 -13 28 0.21 8.03 0 -13 -28 8.14 6.85 0 13 28 4.71 5.98 -1 -13 -28 17.02 7.27 -1 13 28 23.69 9.00 -1 13 28 9.32 5.66 1 -13 28 3.91 8.25 1 -13 -28 1.31 6.36 1 13 28 11.94 6.59 -1 -13 28 4.33 9.23 0 14 28 15.31 6.92 0 14 28 12.40 8.50 0 -14 -28 16.70 7.59 0 0 29 -0.09 7.38 0 0 -29 5.66 4.96 1 0 29 108.77 9.79 -1 0 -29 97.76 10.11 1 0 -29 96.05 9.78 -1 0 29 117.56 14.06 -2 0 -29 5.26 5.97 -2 0 29 2.04 8.99 2 0 29 -3.16 5.13 2 0 -29 0.62 6.05 3 0 29 21.12 6.83 -3 0 -29 44.66 8.69 0 1 -29 7.85 5.80 0 -1 29 12.09 7.74 0 1 29 4.46 7.77 0 -1 -29 9.21 5.34 1 1 -29 28.56 6.51 -1 -1 -29 41.56 7.52 1 -1 29 23.30 5.82 -1 1 29 36.98 10.29 1 1 29 24.87 6.08 -1 1 -29 30.19 6.83 -1 -1 29 34.20 9.25 1 -1 -29 45.76 7.49 2 -1 29 60.48 8.35 -2 -1 -29 60.36 8.98 2 1 -29 53.75 8.79 -2 1 29 54.54 11.35 -2 -1 29 52.77 11.08 -2 1 -29 57.67 8.92 2 1 29 61.89 8.57 -3 -1 -29 11.25 6.61 3 -1 29 9.31 6.40 -3 1 29 -0.01 8.00 -3 1 -29 4.12 5.80 -3 -1 29 18.86 9.45 3 1 29 13.22 6.64 0 -2 29 65.67 10.52 0 2 -29 86.54 9.29 0 2 29 66.81 8.02 0 2 29 80.81 11.57 0 -2 -29 59.83 8.10 -1 2 29 21.45 9.40 -1 -2 -29 8.49 5.69 1 2 -29 17.96 6.04 1 -2 29 20.11 5.79 -1 2 -29 23.78 6.50 -1 -2 29 19.42 8.61 1 2 29 9.97 5.57 -2 2 29 39.43 10.68 2 -2 29 14.60 6.08 -2 -2 -29 19.17 6.79 2 2 -29 42.50 7.96 -2 -2 29 57.70 12.16 -2 2 -29 41.26 7.86 2 2 29 24.80 6.89 -3 -2 -29 5.59 5.99 -3 2 29 7.73 9.49 3 2 -29 14.70 6.97 3 -2 29 8.45 6.49 -3 -2 29 24.73 11.00 -3 2 -29 7.60 6.33 3 2 29 9.14 6.47 0 3 29 56.31 9.58 0 3 29 62.81 7.80 0 -3 29 52.01 10.03 0 3 -29 64.16 9.24 -1 3 29 35.03 10.05 -1 -3 -29 34.40 7.03 1 3 -29 48.72 7.71 -1 -3 29 37.98 10.41 1 3 29 38.57 7.24 -1 3 -29 36.82 7.27 2 -3 29 43.99 7.61 -2 -3 -29 34.67 7.16 -2 3 29 38.41 9.62 2 3 -29 37.14 8.41 -2 -3 29 38.33 10.33 2 3 29 36.65 7.34 -2 3 -29 28.27 7.16 3 3 -29 -3.74 5.47 -3 3 29 3.07 8.11 -3 -3 -29 11.19 5.92 3 -3 29 4.46 5.32 -3 3 -29 0.46 6.57 -3 -3 29 -14.24 8.48 3 3 29 -1.71 5.21 0 4 29 0.34 4.57 0 4 29 13.28 7.76 0 4 -29 4.87 5.32 0 -4 29 -7.14 7.24 -1 4 29 48.80 10.92 1 -4 29 56.53 11.20 -1 -4 -29 58.33 8.74 1 4 -29 72.08 9.83 1 4 29 60.81 7.86 -1 4 -29 64.69 8.88 -1 -4 29 69.95 11.46 2 4 -29 39.69 8.84 -2 4 29 35.12 9.53 2 -4 29 44.77 7.91 -2 -4 -29 42.05 7.21 -2 -4 29 33.99 10.16 2 4 29 41.48 7.55 -2 4 -29 35.42 7.54 3 -4 29 32.23 7.51 -3 -4 -29 34.47 7.42 -3 4 29 42.70 11.14 3 4 -29 22.43 8.34 3 4 29 28.76 6.99 -3 -4 29 29.13 12.57 -3 4 -29 21.55 7.44 0 5 29 5.80 4.75 0 5 29 -0.27 7.17 0 -5 -29 4.99 5.00 0 5 -29 3.11 5.44 0 -5 29 5.22 8.13 1 5 -29 5.31 6.48 1 -5 29 4.35 7.37 -1 5 29 4.69 8.08 -1 -5 29 10.27 9.06 -1 5 -29 1.47 5.25 1 5 29 -0.33 5.03 -2 -5 -29 48.35 8.04 -2 5 29 76.58 12.69 2 5 -29 58.64 9.54 2 -5 29 45.62 7.74 2 5 29 74.88 9.56 -2 -5 29 55.52 12.30 -2 5 -29 76.33 9.63 3 5 -29 11.06 6.54 3 -5 29 24.10 7.50 -3 -5 -29 28.08 7.26 -3 5 29 32.12 9.97 -3 5 -29 13.53 7.20 3 5 29 17.43 6.97 0 6 29 -9.28 4.18 0 -6 -29 -6.34 4.98 0 6 29 6.69 7.19 0 6 -29 -1.31 5.90 0 -6 29 11.36 7.32 1 6 -29 3.53 5.64 -1 6 29 10.09 8.50 1 -6 29 10.17 7.30 -1 -6 29 0.76 8.30 -1 6 -29 -3.70 5.21 1 6 29 1.95 4.99 2 -6 29 -9.35 4.73 2 6 -29 -3.38 6.06 -2 6 29 15.06 8.60 2 6 29 7.29 5.77 -2 -6 29 -3.86 8.61 -2 6 -29 5.67 6.63 -3 6 29 2.92 13.38 3 -6 29 0.75 5.98 -3 -6 -29 5.51 6.41 3 6 -29 3.10 6.64 3 6 29 14.50 6.86 -3 6 -29 1.97 8.03 0 7 29 5.15 5.19 0 -7 -29 9.27 5.64 0 -7 29 10.79 8.61 0 7 -29 3.21 6.22 0 7 29 18.86 7.80 1 -7 29 5.63 7.33 1 7 -29 12.21 6.81 -1 7 29 0.03 4.81 -1 7 29 2.86 7.74 -1 7 -29 3.94 5.37 -1 -7 29 -1.27 7.14 1 7 29 -2.68 4.49 -2 7 29 10.01 8.31 2 7 -29 15.52 7.44 2 7 29 1.11 5.00 -2 7 -29 5.73 6.39 -2 -7 29 5.23 9.28 0 8 -29 7.53 5.79 0 8 29 1.04 4.92 0 8 29 2.61 7.12 0 -8 -29 11.36 5.95 0 -8 29 2.90 7.70 1 8 -29 17.55 6.78 1 -8 29 4.84 8.08 -1 8 29 23.45 8.92 -1 8 29 12.68 5.45 -1 -8 29 25.44 9.68 -1 8 -29 14.23 6.59 1 8 29 7.98 5.79 -2 8 29 20.49 9.40 2 8 -29 6.28 6.19 2 8 29 -0.91 5.63 -2 -8 29 -3.43 7.51 -2 8 -29 7.48 6.44 0 -9 -29 -0.20 5.95 0 -9 29 3.68 7.75 0 9 29 2.63 7.08 0 9 -29 9.46 6.23 0 9 29 11.62 5.86 1 9 -29 1.53 6.14 -1 9 29 8.01 5.37 -1 9 29 7.22 8.00 1 -9 29 -3.31 7.19 -1 9 -29 11.39 7.08 1 -9 -29 10.65 9.78 1 9 29 6.07 5.13 -1 -9 29 25.82 9.24 -2 9 29 29.80 9.90 2 9 -29 24.63 7.70 -2 -9 29 39.95 11.23 2 9 29 29.03 7.26 0 10 29 15.93 6.32 0 10 -29 8.55 6.40 0 10 29 11.80 7.53 0 -10 -29 11.01 6.58 0 -10 29 13.94 8.59 -1 10 29 4.96 5.34 1 10 -29 24.41 8.11 -1 10 29 12.25 7.81 -1 -10 -29 -7.38 5.44 1 -10 29 12.98 7.53 1 -10 -29 4.96 6.09 1 10 29 0.63 5.62 -1 -10 29 14.48 9.23 -1 10 -29 2.89 6.00 0 -11 29 7.26 8.60 0 11 29 5.69 5.83 0 11 -29 1.60 6.15 0 -11 -29 -2.51 5.77 0 11 29 10.42 8.48 -1 11 29 9.88 6.19 1 -11 29 8.96 7.97 -1 -11 -29 8.60 6.70 1 11 -29 10.01 7.60 -1 11 29 15.78 7.75 -1 -11 29 7.48 9.30 1 11 29 -5.23 4.57 1 -11 -29 0.57 6.25 0 0 30 -3.55 7.31 0 0 -30 0.53 5.34 1 0 -30 -1.41 5.13 -1 0 -30 -8.33 5.05 -1 0 30 4.80 8.04 1 0 30 2.75 5.28 -2 0 -30 1.60 5.04 -2 0 30 23.13 9.07 2 0 30 -4.24 4.84 0 1 -30 10.83 5.57 0 1 30 8.86 7.14 0 -1 -30 8.47 5.71 0 -1 30 5.95 7.11 -1 1 30 42.08 9.84 1 1 -30 32.14 7.38 -1 -1 -30 30.01 6.55 -1 -1 30 35.22 10.16 -1 1 -30 28.32 7.33 1 1 30 31.26 6.35 2 1 -30 45.17 12.31 -2 1 30 24.75 9.36 -2 -1 -30 28.16 6.80 2 -1 30 21.73 6.69 -2 -1 30 24.78 10.57 -2 1 -30 25.43 6.60 2 1 30 22.98 6.85 0 2 -30 6.35 6.17 0 -2 30 9.84 7.56 0 2 30 0.31 6.74 -1 2 30 30.18 9.45 -1 -2 -30 20.97 6.66 1 2 -30 7.57 6.17 -1 2 -30 28.38 6.84 -1 -2 30 25.87 8.82 1 2 30 14.18 5.53 -2 2 30 8.48 8.80 -2 -2 -30 0.35 5.71 2 2 -30 3.76 5.97 2 -2 30 10.09 5.66 -2 2 -30 15.52 6.08 2 2 30 -3.83 5.25 -2 -2 30 3.10 8.11 0 3 -30 5.00 5.50 0 -3 30 1.69 7.49 0 3 30 2.65 7.23 1 3 -30 39.65 8.00 -1 3 30 28.57 9.58 -1 -3 -30 33.65 6.88 1 3 30 39.64 7.26 -1 -3 30 37.45 10.31 -1 3 -30 35.15 7.36 -2 -3 -30 -2.24 5.63 -2 3 30 4.47 8.53 2 -3 30 -6.13 4.65 2 3 -30 5.42 6.38 -2 -3 30 -5.57 7.27 2 3 30 7.97 5.41 -2 3 -30 -1.46 5.16 0 4 30 27.65 8.71 0 4 30 11.32 5.84 0 -4 30 3.86 8.01 0 4 -30 8.95 6.48 1 4 -30 12.30 6.65 -1 4 30 8.76 8.43 -1 4 -30 -2.99 5.54 1 4 30 0.39 5.23 -1 -4 30 17.04 8.26 2 4 -30 5.33 5.87 -2 -4 -30 3.76 5.74 -2 4 30 1.27 7.52 2 -4 30 3.28 5.58 -2 -4 30 -1.08 8.73 2 4 30 0.29 5.45 -2 4 -30 13.17 6.36 0 5 -30 11.28 6.10 0 5 30 0.03 5.01 0 5 30 11.40 8.12 0 -5 30 -0.22 7.85 -1 5 30 22.10 8.97 1 5 -30 2.64 5.70 -1 5 -30 19.91 7.02 1 5 30 3.48 5.31 -1 -5 30 3.07 8.33 2 5 -30 22.99 7.32 -2 5 30 7.42 9.22 2 5 30 18.08 6.74 -2 -5 30 33.71 10.98 -2 5 -30 34.89 7.96 0 6 30 18.08 8.48 0 6 30 22.42 6.13 0 -6 30 35.63 9.85 0 6 -30 29.57 7.19 1 6 -30 2.76 5.76 -1 6 30 4.22 7.68 1 6 30 -7.30 4.80 -1 6 -30 13.31 6.83 -1 -6 30 8.39 8.85 -2 6 30 -1.93 7.41 2 6 -30 7.87 6.06 -2 6 -30 13.46 7.38 -2 -6 30 3.24 9.28 2 6 30 1.42 5.23 0 7 30 13.09 5.45 0 7 -30 16.68 6.53 0 -7 -30 10.01 5.86 0 7 30 21.67 8.13 0 -7 30 30.13 9.23 1 7 -30 9.34 7.22 -1 7 30 18.11 7.97 -1 -7 30 9.85 9.14 1 7 30 12.85 5.91 -1 7 -30 5.87 5.99 0 8 30 118.82 10.94 0 8 -30 109.59 12.34 0 -8 -30 95.04 10.43 0 -8 30 123.16 14.37 0 8 30 125.91 19.73 -1 8 30 23.47 8.36 1 8 -30 12.39 6.62 -1 8 -30 3.89 5.86 -1 -8 30 9.09 9.45 1 8 30 1.88 5.26 0 -9 30 36.04 10.52 0 9 -30 40.36 9.15 0 9 30 41.27 7.60 0 -9 -30 46.96 8.52 0 0 -31 -0.02 5.46 0 0 31 -1.79 7.49 -1 0 -31 24.94 6.97 -1 0 31 8.49 8.76 0 1 31 33.09 9.32 0 1 -31 19.96 6.80 0 -1 31 40.04 10.27 -1 1 31 49.00 11.33 -1 -1 -31 41.23 7.69 1 1 -31 57.95 9.12 -1 1 -31 47.77 8.44 -1 -1 31 47.18 11.20 0 2 -31 6.05 5.46 0 2 31 11.12 8.14 0 -2 31 -2.27 6.57 -1 2 31 -2.31 7.07 -1 -2 -31 12.98 7.58 1 2 -31 1.06 5.81 -1 2 -31 -1.45 4.91 -1 -2 31 4.80 8.64 1 2 31 4.31 5.16 0 3 31 20.16 8.73 0 3 -31 9.61 6.40 0 -3 31 20.06 8.98 -1 3 31 8.54 7.12 1 3 -31 6.58 6.27 -1 3 -31 12.19 6.69 1 3 31 2.88 4.85 -1 -3 31 9.13 8.85 0 4 31 6.86 12.18 0 4 -31 3.94 5.64 0 -4 31 1.13 7.96 0 5 -31 20.04 7.45 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 32527 ####################################################################### # # 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_Esser_DW_259_0m_a _database_code_depnum_ccdc_archive 'CCDC 1965552' loop_ _audit_author_name _audit_author_address 'Mathias Hermann' ;University of Freiburg Germany ; _audit_update_record ; 2019-11-13 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method 'FinalCif by Daniel Kratzert, Freiburg 2019' _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C64.79 H63.90 Cl0.10 N0.95 O10' _chemical_formula_moiety 'C60 H60 O10, 0.474(C10 H8N2), 0.052(C H2 Cl2)' _chemical_formula_weight 1019.52 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.254(7) _cell_length_b 14.439(8) _cell_length_c 15.761(8) _cell_angle_alpha 82.961(14) _cell_angle_beta 67.977(10) _cell_angle_gamma 67.682(11) _cell_volume 2586(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 15.72044 _cell_measurement_theta_min 33.8455 _cell_measurement_theta_max 1284.695 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_recrystallization_method 'A crystal suitable for x-ray diffraction was obtained by slow diffusion ofn-hexane vapour into a chlorobenzene solution.' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.309 _exptl_crystal_F_000 1082 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6497 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.985 _shelx_estimated_absorpt_T_max 0.996 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 0.6 _diffrn_detector CCD _diffrn_detector_type 'Bruker APEXII' _diffrn_detector_area_resol_mean 7.9 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX2 QUAZAR' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 45409 _diffrn_reflns_av_unetI/netI 0.0851 _diffrn_reflns_av_R_equivalents 0.0820 _diffrn_reflns_theta_min 1.394 _diffrn_reflns_theta_max 26.787 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 10981 _reflns_number_gt 6579 _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 'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2018.7-2' _computing_cell_refinement 'SAINT V8.38A' _computing_data_reduction 'SAINT V8.38A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; One MOM group of the structure was disordered on two positions. Residual 2,2'-bipyridine and CH2Cl2 were present in the crystal with 94.8% and 5.2% occupancy accordingly in the same position in the center of the cyclic structure. The CH2Cl2 molecule was heavily disordered, bond lenghts were fixed with DFIX. ; _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^)+(0.0528P)^2^+0.4813P] 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_number_reflns 10981 _refine_ls_number_parameters 755 _refine_ls_number_restraints 1220 _refine_ls_R_factor_all 0.1116 _refine_ls_R_factor_gt 0.0553 _refine_ls_wR_factor_ref 0.1389 _refine_ls_wR_factor_gt 0.1180 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.244 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_extinction_coef . 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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_ _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 O1 O -0.02556(14) 0.87682(13) 0.85771(11) 0.0284(4) Uani 1 1 d . U . . . C1 C 0.0598(2) 0.88724(18) 0.79830(16) 0.0210(5) Uani 1 1 d . U . . . O2 O 0.30073(14) 0.95500(13) 0.51116(11) 0.0268(4) Uani 1 1 d . U . . . C2 C 0.1840(2) 0.82502(18) 0.78169(16) 0.0199(5) Uani 1 1 d . U . . . O3 O 0.49792(14) 0.25192(12) 0.99593(11) 0.0246(4) Uani 1 1 d . U . . . C3 C 0.2282(2) 0.73379(18) 0.82043(16) 0.0221(5) Uani 1 1 d . U . . . H3 H 0.176576 0.706870 0.866171 0.027 Uiso 1 1 calc R U . . . O4 O 0.69394(15) 0.22794(14) 0.96921(13) 0.0357(5) Uani 1 1 d . U . . . C4 C 0.3489(2) 0.68187(18) 0.79179(16) 0.0204(5) Uani 1 1 d . U . . . O5 O 0.45825(13) 0.07392(12) 0.79396(11) 0.0221(4) Uani 1 1 d . U . . . C5 C 0.4218(2) 0.72571(18) 0.72520(16) 0.0227(6) Uani 1 1 d . U . . . H5 H 0.504058 0.692122 0.706378 0.027 Uiso 1 1 calc R U . . . C6 C 0.3776(2) 0.81675(18) 0.68582(17) 0.0233(6) Uani 1 1 d . U . . . H6 H 0.428833 0.844753 0.640934 0.028 Uiso 1 1 calc R U . . . O6 O 0.64460(14) -0.04263(13) 0.78222(12) 0.0277(4) Uani 1 1 d . U . . . C7 C 0.2571(2) 0.86585(17) 0.71354(16) 0.0199(5) Uani 1 1 d . U . . . O7 O 0.15950(13) 0.37456(12) 0.17898(11) 0.0229(4) Uani 1 1 d . U . . . C8 C 0.1875(2) 0.96016(18) 0.67530(16) 0.0210(5) Uani 1 1 d . . . . . H8 H 0.197952 1.021275 0.688386 0.025 Uiso 1 1 calc R U . . . O8 O -0.01013(14) 0.36528(13) 0.17144(12) 0.0280(4) Uani 1 1 d . U . . . C9 C 0.2175(2) 0.94516(17) 0.57288(16) 0.0207(5) Uani 1 1 d . U . . . C16 C 0.0590(2) 0.96521(18) 0.72357(16) 0.0213(5) Uani 1 1 d . . . . . H16 H 0.003794 1.033853 0.748368 0.026 Uiso 1 1 calc R U . . . C17 C 0.3961(2) 0.57888(18) 0.82577(16) 0.0203(5) Uani 1 1 d . U . . . C18 C 0.3289(2) 0.54849(18) 0.90810(16) 0.0233(6) Uani 1 1 d . U . . . H18 H 0.259257 0.596676 0.946808 0.028 Uiso 1 1 calc R U . . . C19 C 0.3620(2) 0.44973(18) 0.93420(16) 0.0227(6) Uani 1 1 d . U . . . H19 H 0.314577 0.431485 0.990540 0.027 Uiso 1 1 calc R U . . . C21 C 0.5351(2) 0.40811(18) 0.80226(17) 0.0225(6) Uani 1 1 d . U . . . H21 H 0.608189 0.360957 0.766607 0.027 Uiso 1 1 calc R U . . . C20 C 0.4635(2) 0.37621(18) 0.87954(16) 0.0190(5) Uani 1 1 d . U . . . C23 C 0.4872(2) 0.26655(18) 0.90613(16) 0.0202(5) Uani 1 1 d . U . . . C22 C 0.5024(2) 0.50792(18) 0.77541(17) 0.0224(6) Uani 1 1 d . U . . . H22 H 0.553553 0.527387 0.722168 0.027 Uiso 1 1 calc R U . . . C26 C 0.4594(2) 0.17113(17) 0.75859(16) 0.0206(5) Uani 1 1 d . U . . . C25 C 0.3571(2) 0.24543(18) 0.83282(16) 0.0221(5) Uani 1 1 d . . . . . H25A H 0.343253 0.314317 0.809542 0.027 Uiso 1 1 calc R U . . . H25B H 0.285455 0.231042 0.845701 0.027 Uiso 1 1 calc R U . . . C24 C 0.3802(2) 0.23959(19) 0.92139(16) 0.0223(6) Uani 1 1 d . . . . . H24A H 0.393386 0.170933 0.945152 0.027 Uiso 1 1 calc R U . . . H24B H 0.310756 0.286231 0.967791 0.027 Uiso 1 1 calc R U . . . C28 C 0.5923(2) 0.18998(18) 0.83552(16) 0.0216(5) Uani 1 1 d . . . . . H28A H 0.661820 0.208069 0.821115 0.026 Uiso 1 1 calc R U . . . H28B H 0.608467 0.123058 0.863257 0.026 Uiso 1 1 calc R U . . . C27 C 0.5743(2) 0.18361(18) 0.74606(16) 0.0218(5) Uani 1 1 d . . . . . H27A H 0.640242 0.126308 0.708634 0.026 Uiso 1 1 calc R U . . . H27B H 0.576694 0.245213 0.711390 0.026 Uiso 1 1 calc R U . . . C29 C 0.4333(2) 0.19075(18) 0.67014(16) 0.0217(5) Uani 1 1 d . U . . . C30 C 0.4013(2) 0.12755(18) 0.63289(17) 0.0213(5) Uani 1 1 d . U . . . H30 H 0.405199 0.063937 0.658959 0.026 Uiso 1 1 calc R U . . . C31 C 0.3641(2) 0.15552(18) 0.55891(17) 0.0226(6) Uani 1 1 d . U . . . H31 H 0.346120 0.109721 0.533936 0.027 Uiso 1 1 calc R U . . . C32 C 0.3527(2) 0.24958(18) 0.52073(16) 0.0215(5) Uani 1 1 d . U . . . C33 C 0.3911(2) 0.3088(2) 0.55417(18) 0.0322(7) Uani 1 1 d . U . . . H33 H 0.390213 0.371242 0.526452 0.039 Uiso 1 1 calc R U . . . C34 C 0.4306(2) 0.2807(2) 0.62625(18) 0.0316(6) Uani 1 1 d . U . . . H34 H 0.456659 0.323934 0.646380 0.038 Uiso 1 1 calc R U . . . C35 C 0.2950(2) 0.29217(18) 0.45257(16) 0.0199(5) Uani 1 1 d . U . . . C36 C 0.3054(2) 0.23824(18) 0.38087(16) 0.0210(5) Uani 1 1 d . U . . . H36 H 0.349091 0.168281 0.375344 0.025 Uiso 1 1 calc R U . . . C37 C 0.2535(2) 0.28385(18) 0.31639(16) 0.0219(5) Uani 1 1 d . U . . . H37 H 0.264248 0.244737 0.267249 0.026 Uiso 1 1 calc R U . . . C38 C 0.1865(2) 0.38551(18) 0.32305(16) 0.0206(5) Uani 1 1 d . U . . . C39 C 0.1727(2) 0.43856(19) 0.39777(17) 0.0264(6) Uani 1 1 d . U . . . H39 H 0.125546 0.507772 0.405465 0.032 Uiso 1 1 calc R U . . . C40 C 0.2251(2) 0.39382(19) 0.46042(17) 0.0268(6) Uani 1 1 d . U . . . H40 H 0.213658 0.432766 0.509962 0.032 Uiso 1 1 calc R U . . . C41 C 0.1377(2) 0.44277(18) 0.24998(16) 0.0200(5) Uani 1 1 d . U . . . C42 C 0.00648(19) 0.50802(18) 0.29305(16) 0.0211(5) Uani 1 1 d . . . . . H42A H -0.039341 0.463696 0.311655 0.025 Uiso 1 1 calc R U . . . H42B H -0.006133 0.541986 0.349037 0.025 Uiso 1 1 calc R U . . . C43 C -0.0398(2) 0.58706(18) 0.22946(17) 0.0214(5) Uani 1 1 d . . . . . H43A H -0.121867 0.629027 0.263505 0.026 Uiso 1 1 calc R U . . . H43B H -0.038689 0.553225 0.177987 0.026 Uiso 1 1 calc R U . . . C44 C 0.0320(2) 0.65444(18) 0.19112(16) 0.0203(5) Uani 1 1 d D U . . . C45 C 0.15669(19) 0.58486(18) 0.13785(16) 0.0204(5) Uani 1 1 d . . . . . H45A H 0.155731 0.550020 0.087985 0.024 Uiso 1 1 calc R U . . . H45B H 0.206206 0.625389 0.109606 0.024 Uiso 1 1 calc R U . . . C46 C 0.2098(2) 0.50717(18) 0.19923(16) 0.0209(5) Uani 1 1 d . . . . . H46A H 0.218548 0.542210 0.244736 0.025 Uiso 1 1 calc R U . . . H46B H 0.288770 0.462795 0.161207 0.025 Uiso 1 1 calc R U . . . C47 C 0.02764(19) 0.71704(17) 0.26528(16) 0.0193(5) Uani 1 1 d . U . . . C48 C -0.0682(2) 0.7454(2) 0.34537(18) 0.0307(6) Uani 1 1 d . U . . . H48 H -0.135050 0.731397 0.351560 0.037 Uiso 1 1 calc R U . . . C49 C -0.0702(2) 0.7937(2) 0.41722(18) 0.0311(6) Uani 1 1 d . U . . . H49 H -0.138268 0.811873 0.471004 0.037 Uiso 1 1 calc R U . . . C50 C 0.02494(19) 0.81627(17) 0.41246(16) 0.0183(5) Uani 1 1 d . U . . . C51 C 0.1180(2) 0.7933(2) 0.32922(17) 0.0289(6) Uani 1 1 d . U . . . H51 H 0.182644 0.811648 0.320963 0.035 Uiso 1 1 calc R U . . . C15 C 0.0331(2) 0.93183(17) 0.64885(16) 0.0189(5) Uani 1 1 d . U . . . C52 C 0.1197(2) 0.7446(2) 0.25797(17) 0.0275(6) Uani 1 1 d . U . . . H52 H 0.185769 0.729853 0.202699 0.033 Uiso 1 1 calc R U . . . C53 C 0.5751(2) 0.2873(2) 1.01098(18) 0.0289(6) Uani 1 1 d . U . . . H53A H 0.556493 0.290941 1.077748 0.035 Uiso 1 1 calc R U . . . H53B H 0.562082 0.356117 0.987661 0.035 Uiso 1 1 calc R U . . . C54 C 0.7238(3) 0.1311(2) 1.0075(2) 0.0452(8) Uani 1 1 d . U . . . H54A H 0.679639 0.095078 0.997481 0.068 Uiso 1 1 calc R U . . . H54B H 0.704735 0.137928 1.073395 0.068 Uiso 1 1 calc R U . . . H54C H 0.807660 0.093784 0.978085 0.068 Uiso 1 1 calc R U . . . C55 C 0.5535(2) -0.01093(18) 0.74740(17) 0.0256(6) Uani 1 1 d . U . . . H55A H 0.525683 -0.066544 0.751471 0.031 Uiso 1 1 calc R U . . . H55B H 0.584577 0.004570 0.681893 0.031 Uiso 1 1 calc R U . . . C56 C 0.6115(2) -0.0787(2) 0.87346(18) 0.0359(7) Uani 1 1 d . U . . . H56A H 0.592861 -0.138268 0.873650 0.054 Uiso 1 1 calc R U . . . H56B H 0.542690 -0.026512 0.913521 0.054 Uiso 1 1 calc R U . . . H56C H 0.676100 -0.095995 0.895689 0.054 Uiso 1 1 calc R U . . . C57 C 0.0875(2) 0.31752(19) 0.19783(18) 0.0263(6) Uani 1 1 d . U . . . H57A H 0.134128 0.251927 0.165188 0.032 Uiso 1 1 calc R U . . . H57B H 0.060273 0.304876 0.264285 0.032 Uiso 1 1 calc R U . . . C58 C 0.0222(2) 0.3703(2) 0.07396(18) 0.0367(7) Uani 1 1 d . U . . . H58A H 0.074387 0.408117 0.049569 0.055 Uiso 1 1 calc R U . . . H58B H -0.048122 0.403915 0.058507 0.055 Uiso 1 1 calc R U . . . H58C H 0.062325 0.302408 0.047118 0.055 Uiso 1 1 calc R U . . . C12 C 0.0264(2) 0.86051(17) 0.49268(16) 0.0191(5) Uani 1 1 d . U . . . C13 C -0.0663(2) 0.87731(18) 0.57862(16) 0.0218(5) Uani 1 1 d . U . . . H13 H -0.132933 0.863588 0.583549 0.026 Uiso 1 1 calc R U . . . C14 C -0.0648(2) 0.91261(18) 0.65557(16) 0.0220(6) Uani 1 1 d . U . . . H14 H -0.129122 0.923513 0.711783 0.026 Uiso 1 1 calc R U . . . C10 C 0.1245(2) 0.91778(17) 0.56477(16) 0.0194(5) Uani 1 1 d . U . . . C11 C 0.1223(2) 0.88270(17) 0.48716(16) 0.0193(5) Uani 1 1 d . U . . . H11 H 0.185973 0.873928 0.430713 0.023 Uiso 1 1 calc R U . . . O9 O -0.0208(3) 0.7153(2) 0.1266(3) 0.0216(9) Uani 0.877(4) 1 d D U P A 1 C59 C 0.0204(3) 0.7932(2) 0.0842(2) 0.0264(8) Uani 0.877(4) 1 d D U P A 1 H59A H 0.101295 0.775004 0.082016 0.032 Uiso 0.877(4) 1 calc R U P A 1 H59B H 0.022453 0.799273 0.020382 0.032 Uiso 0.877(4) 1 calc R U P A 1 O10 O -0.0492(6) 0.8868(4) 0.1300(3) 0.0298(9) Uani 0.877(4) 1 d D U P A 1 C60 C -0.1640(3) 0.9207(2) 0.1299(2) 0.0379(9) Uani 0.877(4) 1 d D U P A 1 H60A H -0.161252 0.913299 0.067960 0.057 Uiso 0.877(4) 1 calc R U P A 1 H60B H -0.204068 0.991403 0.149329 0.057 Uiso 0.877(4) 1 calc R U P A 1 H60C H -0.206500 0.881009 0.172182 0.057 Uiso 0.877(4) 1 calc R U P A 1 O9B O 0.003(2) 0.7280(18) 0.1221(17) 0.019(5) Uani 0.123(4) 1 d D U P A 2 C59B C -0.1014(18) 0.8121(15) 0.1563(17) 0.047(5) Uani 0.123(4) 1 d D U P A 2 H59C H -0.147156 0.803498 0.220779 0.056 Uiso 0.123(4) 1 calc R U P A 2 H59D H -0.150660 0.825656 0.118712 0.056 Uiso 0.123(4) 1 calc R U P A 2 O10B O -0.056(5) 0.888(4) 0.148(2) 0.052(7) Uani 0.123(4) 1 d D U P A 2 C60B C -0.010(2) 0.9153(19) 0.0558(18) 0.060(8) Uani 0.123(4) 1 d D U P A 2 H60D H 0.075868 0.885242 0.033569 0.090 Uiso 0.123(4) 1 calc R U P A 2 H60E H -0.033926 0.988341 0.052270 0.090 Uiso 0.123(4) 1 calc R U P A 2 H60F H -0.038811 0.890874 0.017873 0.090 Uiso 0.123(4) 1 calc R U P A 2 N1 N 0.3926(2) 0.56781(19) 0.44971(19) 0.0328(6) Uani 0.948(3) 1 d . U P B 1 C1A C 0.4380(2) 0.5308(2) 0.5172(2) 0.0320(7) Uani 0.948(3) 1 d . U P B 1 C2A C 0.3681(3) 0.5484(2) 0.6079(2) 0.0395(8) Uani 0.948(3) 1 d . U P B 1 H2A H 0.400187 0.522735 0.654375 0.047 Uiso 0.948(3) 1 calc R U P B 1 C3A C 0.2476(3) 0.6051(3) 0.6311(2) 0.0407(9) Uani 0.948(3) 1 d . U P B 1 H3A H 0.197765 0.617589 0.693565 0.049 Uiso 0.948(3) 1 calc R U P B 1 C4A C 0.2043(3) 0.6411(2) 0.5650(2) 0.0436(9) Uani 0.948(3) 1 d . U P B 1 H4A H 0.123607 0.679893 0.579784 0.052 Uiso 0.948(3) 1 calc R U P B 1 C5A C 0.2794(3) 0.6211(2) 0.4730(2) 0.0475(9) Uani 0.948(3) 1 d . U P B 1 H5A H 0.247978 0.646494 0.426134 0.057 Uiso 0.948(3) 1 calc R U P B 1 Cl1_1 Cl 0.347(2) 0.600(2) 0.5115(19) 0.116(10) Uani 0.052(3) 1 d D U P B 2 Cl2_1 Cl 0.256(3) 0.529(2) 0.6880(19) 0.136(12) Uani 0.052(3) 1 d D U P B 2 C1_1 C 0.257(9) 0.641(2) 0.627(3) 0.080(15) Uani 0.052(3) 1 d D U P B 2 H1A_1 H 0.177150 0.685397 0.630567 0.096 Uiso 0.052(3) 1 calc R U P B 2 H1AB_1 H 0.290026 0.678442 0.651134 0.096 Uiso 0.052(3) 1 calc R U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0242(10) 0.0344(11) 0.0234(10) 0.0026(8) -0.0064(8) -0.0100(8) C1 0.0249(13) 0.0234(14) 0.0165(13) -0.0037(10) -0.0087(11) -0.0080(11) O2 0.0278(10) 0.0316(11) 0.0240(10) 0.0017(8) -0.0078(8) -0.0157(8) C2 0.0238(13) 0.0230(13) 0.0158(12) -0.0011(10) -0.0089(10) -0.0092(11) O3 0.0305(10) 0.0280(10) 0.0218(9) 0.0026(8) -0.0143(8) -0.0132(8) C3 0.0280(13) 0.0241(14) 0.0173(13) 0.0019(11) -0.0086(11) -0.0128(11) O4 0.0335(11) 0.0380(12) 0.0439(12) 0.0092(9) -0.0232(10) -0.0150(9) C4 0.0242(13) 0.0222(13) 0.0181(13) -0.0029(10) -0.0099(11) -0.0084(11) O5 0.0219(9) 0.0164(9) 0.0258(10) -0.0003(7) -0.0074(8) -0.0054(7) C5 0.0216(13) 0.0245(14) 0.0242(14) 0.0016(11) -0.0097(11) -0.0094(11) C6 0.0258(13) 0.0242(14) 0.0264(14) 0.0023(11) -0.0122(11) -0.0135(11) O6 0.0249(9) 0.0248(10) 0.0268(10) 0.0034(8) -0.0086(8) -0.0035(8) C7 0.0275(13) 0.0180(13) 0.0205(13) -0.0011(10) -0.0141(11) -0.0090(11) O7 0.0244(9) 0.0244(10) 0.0229(9) -0.0059(7) -0.0080(8) -0.0104(8) C8 0.0265(13) 0.0177(13) 0.0231(13) 0.0011(10) -0.0118(11) -0.0097(11) O8 0.0268(10) 0.0300(10) 0.0322(10) -0.0028(8) -0.0125(8) -0.0125(8) C9 0.0258(13) 0.0145(13) 0.0220(13) 0.0012(10) -0.0109(11) -0.0056(11) C16 0.0250(13) 0.0167(13) 0.0196(13) -0.0018(10) -0.0091(11) -0.0033(11) C17 0.0228(13) 0.0224(13) 0.0204(13) 0.0004(10) -0.0106(11) -0.0103(11) C18 0.0252(13) 0.0226(14) 0.0174(13) -0.0042(10) -0.0072(11) -0.0028(11) C19 0.0270(13) 0.0244(14) 0.0166(13) 0.0002(11) -0.0060(11) -0.0111(11) C21 0.0182(12) 0.0222(14) 0.0254(14) -0.0028(11) -0.0078(11) -0.0045(11) C20 0.0215(12) 0.0207(13) 0.0185(13) -0.0025(10) -0.0111(10) -0.0068(11) C23 0.0243(13) 0.0217(13) 0.0170(13) 0.0006(10) -0.0100(11) -0.0083(11) C22 0.0220(13) 0.0243(14) 0.0247(14) 0.0024(11) -0.0100(11) -0.0115(11) C26 0.0245(13) 0.0162(13) 0.0235(13) -0.0003(10) -0.0102(11) -0.0081(11) C25 0.0220(13) 0.0213(14) 0.0244(14) -0.0016(11) -0.0092(11) -0.0079(11) C24 0.0226(13) 0.0228(14) 0.0225(13) -0.0015(11) -0.0075(11) -0.0093(11) C28 0.0205(13) 0.0224(14) 0.0232(13) -0.0005(11) -0.0080(11) -0.0088(11) C27 0.0209(13) 0.0202(14) 0.0235(13) -0.0021(11) -0.0066(11) -0.0071(11) C29 0.0216(13) 0.0215(13) 0.0220(13) -0.0022(11) -0.0065(11) -0.0082(11) C30 0.0216(13) 0.0180(13) 0.0264(14) -0.0001(11) -0.0098(11) -0.0080(11) C31 0.0221(13) 0.0218(14) 0.0288(14) -0.0026(11) -0.0107(11) -0.0107(11) C32 0.0215(13) 0.0249(14) 0.0202(13) -0.0001(11) -0.0058(11) -0.0118(11) C33 0.0492(17) 0.0280(15) 0.0365(16) 0.0112(13) -0.0253(14) -0.0253(14) C34 0.0487(17) 0.0275(15) 0.0366(16) 0.0059(12) -0.0264(14) -0.0234(14) C35 0.0202(12) 0.0214(13) 0.0205(13) 0.0005(10) -0.0047(10) -0.0126(11) C36 0.0202(13) 0.0196(13) 0.0251(14) -0.0013(11) -0.0085(11) -0.0082(11) C37 0.0220(13) 0.0237(14) 0.0216(13) -0.0064(11) -0.0071(11) -0.0086(11) C38 0.0216(13) 0.0215(13) 0.0195(13) -0.0020(10) -0.0056(11) -0.0098(11) C39 0.0318(14) 0.0191(14) 0.0268(15) -0.0021(11) -0.0122(12) -0.0052(12) C40 0.0390(15) 0.0232(14) 0.0214(14) -0.0031(11) -0.0124(12) -0.0122(12) C41 0.0204(12) 0.0212(13) 0.0194(13) -0.0037(10) -0.0071(10) -0.0075(11) C42 0.0189(12) 0.0224(14) 0.0228(13) -0.0012(11) -0.0057(11) -0.0096(11) C43 0.0172(12) 0.0244(14) 0.0236(14) -0.0042(11) -0.0063(11) -0.0083(11) C44 0.0209(12) 0.0216(13) 0.0192(13) 0.0016(10) -0.0088(10) -0.0071(11) C45 0.0213(12) 0.0230(14) 0.0182(13) -0.0001(10) -0.0066(10) -0.0097(11) C46 0.0181(12) 0.0229(14) 0.0200(13) -0.0019(10) -0.0043(10) -0.0073(11) C47 0.0197(12) 0.0188(13) 0.0203(13) 0.0015(10) -0.0089(10) -0.0063(11) C48 0.0232(14) 0.0376(17) 0.0331(15) -0.0131(13) -0.0036(12) -0.0149(13) C49 0.0241(14) 0.0384(17) 0.0288(15) -0.0137(13) 0.0015(12) -0.0156(13) C50 0.0196(12) 0.0159(13) 0.0193(13) 0.0014(10) -0.0085(10) -0.0052(10) C51 0.0242(13) 0.0472(18) 0.0229(14) -0.0046(12) -0.0056(11) -0.0222(13) C15 0.0232(13) 0.0130(12) 0.0204(13) 0.0033(10) -0.0113(11) -0.0038(10) C52 0.0255(14) 0.0412(17) 0.0200(14) -0.0040(12) -0.0051(11) -0.0180(13) C53 0.0356(15) 0.0300(15) 0.0313(15) 0.0037(12) -0.0212(13) -0.0144(13) C54 0.0453(18) 0.0363(18) 0.062(2) 0.0081(16) -0.0330(17) -0.0113(15) C55 0.0294(14) 0.0191(14) 0.0272(15) -0.0040(11) -0.0093(12) -0.0070(12) C56 0.0374(16) 0.0315(16) 0.0284(15) 0.0046(13) -0.0098(13) -0.0048(13) C57 0.0276(14) 0.0230(14) 0.0326(15) -0.0036(12) -0.0129(12) -0.0103(12) C58 0.0422(17) 0.0434(18) 0.0361(17) 0.0019(14) -0.0202(14) -0.0219(15) C12 0.0216(12) 0.0178(13) 0.0186(13) 0.0015(10) -0.0087(10) -0.0068(10) C13 0.0209(13) 0.0237(14) 0.0208(13) 0.0020(11) -0.0073(11) -0.0086(11) C14 0.0185(12) 0.0258(14) 0.0176(13) 0.0014(11) -0.0054(10) -0.0051(11) C10 0.0230(13) 0.0140(12) 0.0209(13) 0.0031(10) -0.0104(11) -0.0046(10) C11 0.0191(12) 0.0159(13) 0.0197(13) 0.0013(10) -0.0056(10) -0.0046(10) O9 0.0270(18) 0.0199(13) 0.0268(13) 0.0028(10) -0.0169(12) -0.0113(11) C59 0.0314(17) 0.0278(18) 0.0251(17) 0.0079(14) -0.0144(14) -0.0140(14) O10 0.049(2) 0.0258(15) 0.030(2) 0.0076(15) -0.028(2) -0.0190(16) C60 0.044(2) 0.0241(18) 0.048(2) -0.0047(15) -0.0284(18) -0.0017(15) O9B 0.018(8) 0.028(7) 0.019(7) -0.002(5) -0.012(6) -0.010(6) C59B 0.041(8) 0.031(8) 0.052(10) 0.002(8) -0.009(8) -0.002(6) O10B 0.055(12) 0.030(9) 0.054(12) -0.009(10) -0.004(10) -0.008(9) C60B 0.069(16) 0.030(13) 0.058(13) 0.000(11) -0.005(11) -0.011(12) N1 0.0354(15) 0.0295(15) 0.0340(16) 0.0029(12) -0.0079(13) -0.0172(12) C1A 0.0318(16) 0.0224(16) 0.0376(17) -0.0012(13) -0.0034(14) -0.0138(13) C2A 0.0398(18) 0.042(2) 0.0394(18) -0.0031(15) -0.0149(15) -0.0158(15) C3A 0.0350(18) 0.046(2) 0.042(2) -0.0129(17) -0.0047(15) -0.0200(17) C4A 0.0333(18) 0.0348(19) 0.051(2) 0.0021(16) -0.0064(16) -0.0089(15) C5A 0.047(2) 0.043(2) 0.050(2) 0.0132(17) -0.0203(18) -0.0156(17) Cl1_1 0.083(16) 0.15(2) 0.095(17) 0.051(15) -0.059(13) -0.006(14) Cl2_1 0.16(2) 0.12(2) 0.14(2) 0.055(18) -0.058(18) -0.075(18) C1_1 0.060(19) 0.08(2) 0.078(19) -0.007(19) -0.004(18) -0.019(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.217(3) . ? C1 C2 1.481(3) . ? C1 C16 1.526(3) . ? O2 C9 1.210(3) . ? C2 C3 1.392(3) . ? C2 C7 1.392(3) . ? O3 C53 1.404(3) . ? O3 C23 1.457(3) . ? C3 C4 1.398(3) . ? C3 H3 0.9500 . ? O4 C53 1.408(3) . ? O4 C54 1.424(3) . ? C4 C5 1.406(3) . ? C4 C17 1.496(3) . ? O5 C55 1.409(3) . ? O5 C26 1.449(3) . ? C5 C6 1.394(3) . ? C5 H5 0.9500 . ? C6 C7 1.392(3) . ? C6 H6 0.9500 . ? O6 C55 1.408(3) . ? O6 C56 1.431(3) . ? C7 C8 1.527(3) . ? O7 C57 1.415(3) . ? O7 C41 1.455(3) . ? C8 C9 1.533(3) . ? C8 C16 1.559(3) . ? C8 H8 1.0000 . ? O8 C57 1.406(3) . ? O8 C58 1.432(3) . ? C9 C10 1.481(3) . ? C16 C15 1.518(3) . ? C16 H16 1.0000 . ? C17 C22 1.389(3) . ? C17 C18 1.400(3) . ? C18 C19 1.383(3) . ? C18 H18 0.9500 . ? C19 C20 1.396(3) . ? C19 H19 0.9500 . ? C21 C20 1.387(3) . ? C21 C22 1.399(3) . ? C21 H21 0.9500 . ? C20 C23 1.530(3) . ? C23 C24 1.537(3) . ? C23 C28 1.540(3) . ? C22 H22 0.9500 . ? C26 C29 1.528(3) . ? C26 C27 1.537(3) . ? C26 C25 1.540(3) . ? C25 C24 1.524(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C28 C27 1.534(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C29 C34 1.390(4) . ? C29 C30 1.403(3) . ? C30 C31 1.390(3) . ? C30 H30 0.9500 . ? C31 C32 1.393(3) . ? C31 H31 0.9500 . ? C32 C33 1.383(3) . ? C32 C35 1.487(3) . ? C33 C34 1.379(3) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.385(3) . ? C35 C40 1.398(3) . ? C36 C37 1.399(3) . ? C36 H36 0.9500 . ? C37 C38 1.390(3) . ? C37 H37 0.9500 . ? C38 C39 1.400(3) . ? C38 C41 1.532(3) . ? C39 C40 1.376(3) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C46 1.528(3) . ? C41 C42 1.549(3) . ? C42 C43 1.527(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.531(3) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 O9 1.464(4) . ? C44 O9B 1.478(17) . ? C44 C45 1.533(3) . ? C44 C47 1.534(3) . ? C45 C46 1.528(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.380(3) . ? C47 C52 1.384(3) . ? C48 C49 1.388(3) . ? C48 H48 0.9500 . ? C49 C50 1.392(3) . ? C49 H49 0.9500 . ? C50 C51 1.391(3) . ? C50 C12 1.494(3) . ? C51 C52 1.384(3) . ? C51 H51 0.9500 . ? C15 C14 1.391(3) . ? C15 C10 1.393(3) . ? C52 H52 0.9500 . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C12 C11 1.395(3) . ? C12 C13 1.418(3) . ? C13 C14 1.382(3) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C10 C11 1.394(3) . ? C11 H11 0.9500 . ? O9 C59 1.422(4) . ? C59 O10 1.411(7) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? O10 C60 1.412(8) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? O9B C59B 1.413(17) . ? C59B O10B 1.416(17) . ? C59B H59C 0.9900 . ? C59B H59D 0.9900 . ? O10B C60B 1.42(2) . ? C60B H60D 0.9800 . ? C60B H60E 0.9800 . ? C60B H60F 0.9800 . ? N1 C5A 1.326(4) . ? N1 C1A 1.370(4) . ? C1A C2A 1.372(4) . ? C1A C1A 1.458(6) 2_666 ? C2A C3A 1.413(5) . ? C2A H2A 0.9500 . ? C3A C4A 1.333(5) . ? C3A H3A 0.9500 . ? C4A C5A 1.406(4) . ? C4A H4A 0.9500 . ? C5A H5A 0.9500 . ? Cl1_1 C1_1 1.782(10) . ? Cl2_1 C1_1 1.789(10) . ? C1_1 H1A_1 0.9900 . ? C1_1 H1AB_1 0.9900 . ? 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 C1 C2 127.2(2) . . ? O1 C1 C16 126.2(2) . . ? C2 C1 C16 106.6(2) . . ? C3 C2 C7 121.6(2) . . ? C3 C2 C1 127.6(2) . . ? C7 C2 C1 110.6(2) . . ? C53 O3 C23 117.88(18) . . ? C2 C3 C4 119.8(2) . . ? C2 C3 H3 120.1 . . ? C4 C3 H3 120.1 . . ? C53 O4 C54 112.5(2) . . ? C3 C4 C5 118.0(2) . . ? C3 C4 C17 119.8(2) . . ? C5 C4 C17 122.0(2) . . ? C55 O5 C26 117.29(18) . . ? C6 C5 C4 122.3(2) . . ? C6 C5 H5 118.9 . . ? C4 C5 H5 118.9 . . ? C7 C6 C5 118.7(2) . . ? C7 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? C55 O6 C56 112.8(2) . . ? C2 C7 C6 119.5(2) . . ? C2 C7 C8 111.5(2) . . ? C6 C7 C8 128.8(2) . . ? C57 O7 C41 118.41(18) . . ? C7 C8 C9 110.19(19) . . ? C7 C8 C16 103.34(19) . . ? C9 C8 C16 106.04(18) . . ? C7 C8 H8 112.2 . . ? C9 C8 H8 112.2 . . ? C16 C8 H8 112.2 . . ? C57 O8 C58 112.1(2) . . ? O2 C9 C10 127.2(2) . . ? O2 C9 C8 126.1(2) . . ? C10 C9 C8 106.69(19) . . ? C15 C16 C1 109.3(2) . . ? C15 C16 C8 103.52(19) . . ? C1 C16 C8 106.59(19) . . ? C15 C16 H16 112.3 . . ? C1 C16 H16 112.3 . . ? C8 C16 H16 112.3 . . ? C22 C17 C18 117.3(2) . . ? C22 C17 C4 122.4(2) . . ? C18 C17 C4 120.1(2) . . ? C19 C18 C17 121.3(2) . . ? C19 C18 H18 119.3 . . ? C17 C18 H18 119.3 . . ? C18 C19 C20 121.4(2) . . ? C18 C19 H19 119.3 . . ? C20 C19 H19 119.3 . . ? C20 C21 C22 121.7(2) . . ? C20 C21 H21 119.1 . . ? C22 C21 H21 119.1 . . ? C21 C20 C19 117.0(2) . . ? C21 C20 C23 124.2(2) . . ? C19 C20 C23 118.8(2) . . ? O3 C23 C20 110.07(18) . . ? O3 C23 C24 102.90(18) . . ? C20 C23 C24 110.34(19) . . ? O3 C23 C28 110.84(18) . . ? C20 C23 C28 115.1(2) . . ? C24 C23 C28 106.84(19) . . ? C17 C22 C21 120.7(2) . . ? C17 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? O5 C26 C29 110.95(18) . . ? O5 C26 C27 111.98(19) . . ? C29 C26 C27 111.69(19) . . ? O5 C26 C25 103.85(18) . . ? C29 C26 C25 108.07(19) . . ? C27 C26 C25 109.9(2) . . ? C24 C25 C26 112.32(19) . . ? C24 C25 H25A 109.1 . . ? C26 C25 H25A 109.1 . . ? C24 C25 H25B 109.1 . . ? C26 C25 H25B 109.1 . . ? H25A C25 H25B 107.9 . . ? C25 C24 C23 111.27(19) . . ? C25 C24 H24A 109.4 . . ? C23 C24 H24A 109.4 . . ? C25 C24 H24B 109.4 . . ? C23 C24 H24B 109.4 . . ? H24A C24 H24B 108.0 . . ? C27 C28 C23 113.89(19) . . ? C27 C28 H28A 108.8 . . ? C23 C28 H28A 108.8 . . ? C27 C28 H28B 108.8 . . ? C23 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? C28 C27 C26 114.74(19) . . ? C28 C27 H27A 108.6 . . ? C26 C27 H27A 108.6 . . ? C28 C27 H27B 108.6 . . ? C26 C27 H27B 108.6 . . ? H27A C27 H27B 107.6 . . ? C34 C29 C30 116.2(2) . . ? C34 C29 C26 119.1(2) . . ? C30 C29 C26 124.5(2) . . ? C31 C30 C29 121.8(2) . . ? C31 C30 H30 119.1 . . ? C29 C30 H30 119.1 . . ? C30 C31 C32 121.1(2) . . ? C30 C31 H31 119.4 . . ? C32 C31 H31 119.4 . . ? C33 C32 C31 116.5(2) . . ? C33 C32 C35 118.7(2) . . ? C31 C32 C35 124.6(2) . . ? C34 C33 C32 122.5(2) . . ? C34 C33 H33 118.8 . . ? C32 C33 H33 118.8 . . ? C33 C34 C29 121.6(2) . . ? C33 C34 H34 119.2 . . ? C29 C34 H34 119.2 . . ? C36 C35 C40 116.9(2) . . ? C36 C35 C32 124.7(2) . . ? C40 C35 C32 118.4(2) . . ? C35 C36 C37 121.9(2) . . ? C35 C36 H36 119.1 . . ? C37 C36 H36 119.1 . . ? C38 C37 C36 121.0(2) . . ? C38 C37 H37 119.5 . . ? C36 C37 H37 119.5 . . ? C37 C38 C39 116.6(2) . . ? C37 C38 C41 124.0(2) . . ? C39 C38 C41 119.2(2) . . ? C40 C39 C38 122.2(2) . . ? C40 C39 H39 118.9 . . ? C38 C39 H39 118.9 . . ? C39 C40 C35 121.3(2) . . ? C39 C40 H40 119.4 . . ? C35 C40 H40 119.4 . . ? O7 C41 C46 103.49(18) . . ? O7 C41 C38 110.83(19) . . ? C46 C41 C38 107.76(19) . . ? O7 C41 C42 111.96(18) . . ? C46 C41 C42 111.0(2) . . ? C38 C41 C42 111.40(19) . . ? C43 C42 C41 114.07(19) . . ? C43 C42 H42A 108.7 . . ? C41 C42 H42A 108.7 . . ? C43 C42 H42B 108.7 . . ? C41 C42 H42B 108.7 . . ? H42A C42 H42B 107.6 . . ? C42 C43 C44 112.52(19) . . ? C42 C43 H43A 109.1 . . ? C44 C43 H43A 109.1 . . ? C42 C43 H43B 109.1 . . ? C44 C43 H43B 109.1 . . ? H43A C43 H43B 107.8 . . ? O9 C44 C43 102.1(2) . . ? O9B C44 C43 117.7(12) . . ? O9 C44 C45 109.3(2) . . ? O9B C44 C45 103.0(10) . . ? C43 C44 C45 106.1(2) . . ? O9 C44 C47 113.2(2) . . ? O9B C44 C47 104.3(12) . . ? C43 C44 C47 113.2(2) . . ? C45 C44 C47 112.25(19) . . ? C46 C45 C44 112.05(19) . . ? C46 C45 H45A 109.2 . . ? C44 C45 H45A 109.2 . . ? C46 C45 H45B 109.2 . . ? C44 C45 H45B 109.2 . . ? H45A C45 H45B 107.9 . . ? C45 C46 C41 113.96(19) . . ? C45 C46 H46A 108.8 . . ? C41 C46 H46A 108.8 . . ? C45 C46 H46B 108.8 . . ? C41 C46 H46B 108.8 . . ? H46A C46 H46B 107.7 . . ? C48 C47 C52 116.3(2) . . ? C48 C47 C44 121.0(2) . . ? C52 C47 C44 122.7(2) . . ? C47 C48 C49 122.2(2) . . ? C47 C48 H48 118.9 . . ? C49 C48 H48 118.9 . . ? C48 C49 C50 121.7(2) . . ? C48 C49 H49 119.2 . . ? C50 C49 H49 119.2 . . ? C51 C50 C49 115.5(2) . . ? C51 C50 C12 122.9(2) . . ? C49 C50 C12 121.6(2) . . ? C52 C51 C50 122.4(2) . . ? C52 C51 H51 118.8 . . ? C50 C51 H51 118.8 . . ? C14 C15 C10 119.3(2) . . ? C14 C15 C16 128.7(2) . . ? C10 C15 C16 112.0(2) . . ? C47 C52 C51 121.6(2) . . ? C47 C52 H52 119.2 . . ? C51 C52 H52 119.2 . . ? O3 C53 O4 114.2(2) . . ? O3 C53 H53A 108.7 . . ? O4 C53 H53A 108.7 . . ? O3 C53 H53B 108.7 . . ? O4 C53 H53B 108.7 . . ? H53A C53 H53B 107.6 . . ? O4 C54 H54A 109.5 . . ? O4 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? O4 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O6 C55 O5 113.4(2) . . ? O6 C55 H55A 108.9 . . ? O5 C55 H55A 108.9 . . ? O6 C55 H55B 108.9 . . ? O5 C55 H55B 108.9 . . ? H55A C55 H55B 107.7 . . ? O6 C56 H56A 109.5 . . ? O6 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? O6 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? O8 C57 O7 112.8(2) . . ? O8 C57 H57A 109.0 . . ? O7 C57 H57A 109.0 . . ? O8 C57 H57B 109.0 . . ? O7 C57 H57B 109.0 . . ? H57A C57 H57B 107.8 . . ? O8 C58 H58A 109.5 . . ? O8 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? O8 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C11 C12 C13 117.0(2) . . ? C11 C12 C50 121.1(2) . . ? C13 C12 C50 121.8(2) . . ? C14 C13 C12 123.4(2) . . ? C14 C13 H13 118.3 . . ? C12 C13 H13 118.3 . . ? C13 C14 C15 118.5(2) . . ? C13 C14 H14 120.8 . . ? C15 C14 H14 120.8 . . ? C15 C10 C11 122.1(2) . . ? C15 C10 C9 110.1(2) . . ? C11 C10 C9 127.9(2) . . ? C10 C11 C12 119.7(2) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C59 O9 C44 116.4(3) . . ? O10 C59 O9 113.2(3) . . ? O10 C59 H59A 108.9 . . ? O9 C59 H59A 108.9 . . ? O10 C59 H59B 108.9 . . ? O9 C59 H59B 108.9 . . ? H59A C59 H59B 107.8 . . ? C59 O10 C60 111.9(3) . . ? O10 C60 H60A 109.5 . . ? O10 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? O10 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59B O9B C44 115.4(19) . . ? O9B C59B O10B 101(3) . . ? O9B C59B H59C 111.6 . . ? O10B C59B H59C 111.6 . . ? O9B C59B H59D 111.6 . . ? O10B C59B H59D 111.6 . . ? H59C C59B H59D 109.4 . . ? C59B O10B C60B 112(2) . . ? O10B C60B H60D 109.5 . . ? O10B C60B H60E 109.5 . . ? H60D C60B H60E 109.5 . . ? O10B C60B H60F 109.5 . . ? H60D C60B H60F 109.5 . . ? H60E C60B H60F 109.5 . . ? C5A N1 C1A 119.1(3) . . ? N1 C1A C2A 120.9(3) . . ? N1 C1A C1A 113.7(3) . 2_666 ? C2A C1A C1A 125.3(4) . 2_666 ? C1A C2A C3A 119.0(3) . . ? C1A C2A H2A 120.5 . . ? C3A C2A H2A 120.5 . . ? C4A C3A C2A 119.6(3) . . ? C4A C3A H3A 120.2 . . ? C2A C3A H3A 120.2 . . ? C3A C4A C5A 119.3(3) . . ? C3A C4A H4A 120.3 . . ? C5A C4A H4A 120.3 . . ? N1 C5A C4A 122.1(3) . . ? N1 C5A H5A 119.0 . . ? C4A C5A H5A 119.0 . . ? Cl1_1 C1_1 Cl2_1 104.6(14) . . ? Cl1_1 C1_1 H1A_1 110.8 . . ? Cl2_1 C1_1 H1A_1 110.8 . . ? Cl1_1 C1_1 H1AB_1 110.8 . . ? Cl2_1 C1_1 H1AB_1 110.8 . . ? H1A_1 C1_1 H1AB_1 108.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 11.0(4) . . . . ? C16 C1 C2 C3 -166.7(2) . . . . ? O1 C1 C2 C7 -174.0(2) . . . . ? C16 C1 C2 C7 8.3(3) . . . . ? C7 C2 C3 C4 1.0(4) . . . . ? C1 C2 C3 C4 175.5(2) . . . . ? C2 C3 C4 C5 1.2(3) . . . . ? C2 C3 C4 C17 -173.4(2) . . . . ? C3 C4 C5 C6 -1.7(4) . . . . ? C17 C4 C5 C6 172.7(2) . . . . ? C4 C5 C6 C7 0.0(4) . . . . ? C3 C2 C7 C6 -2.7(3) . . . . ? C1 C2 C7 C6 -178.1(2) . . . . ? C3 C2 C7 C8 173.9(2) . . . . ? C1 C2 C7 C8 -1.4(3) . . . . ? C5 C6 C7 C2 2.2(3) . . . . ? C5 C6 C7 C8 -173.8(2) . . . . ? C2 C7 C8 C9 -118.7(2) . . . . ? C6 C7 C8 C9 57.6(3) . . . . ? C2 C7 C8 C16 -5.8(3) . . . . ? C6 C7 C8 C16 170.5(2) . . . . ? C7 C8 C9 O2 -82.6(3) . . . . ? C16 C8 C9 O2 166.2(2) . . . . ? C7 C8 C9 C10 98.0(2) . . . . ? C16 C8 C9 C10 -13.2(2) . . . . ? O1 C1 C16 C15 -78.1(3) . . . . ? C2 C1 C16 C15 99.7(2) . . . . ? O1 C1 C16 C8 170.6(2) . . . . ? C2 C1 C16 C8 -11.6(2) . . . . ? C7 C8 C16 C15 -104.8(2) . . . . ? C9 C8 C16 C15 11.1(2) . . . . ? C7 C8 C16 C1 10.5(2) . . . . ? C9 C8 C16 C1 126.4(2) . . . . ? C3 C4 C17 C22 151.9(2) . . . . ? C5 C4 C17 C22 -22.5(3) . . . . ? C3 C4 C17 C18 -23.5(3) . . . . ? C5 C4 C17 C18 162.1(2) . . . . ? C22 C17 C18 C19 -5.7(3) . . . . ? C4 C17 C18 C19 169.9(2) . . . . ? C17 C18 C19 C20 -0.1(4) . . . . ? C22 C21 C20 C19 -5.6(3) . . . . ? C22 C21 C20 C23 172.4(2) . . . . ? C18 C19 C20 C21 5.7(3) . . . . ? C18 C19 C20 C23 -172.4(2) . . . . ? C53 O3 C23 C20 -51.2(3) . . . . ? C53 O3 C23 C24 -168.8(2) . . . . ? C53 O3 C23 C28 77.3(2) . . . . ? C21 C20 C23 O3 120.6(2) . . . . ? C19 C20 C23 O3 -61.5(3) . . . . ? C21 C20 C23 C24 -126.5(2) . . . . ? C19 C20 C23 C24 51.4(3) . . . . ? C21 C20 C23 C28 -5.5(3) . . . . ? C19 C20 C23 C28 172.4(2) . . . . ? C18 C17 C22 C21 5.8(3) . . . . ? C4 C17 C22 C21 -169.7(2) . . . . ? C20 C21 C22 C17 -0.1(4) . . . . ? C55 O5 C26 C29 73.5(2) . . . . ? C55 O5 C26 C27 -52.0(3) . . . . ? C55 O5 C26 C25 -170.62(18) . . . . ? O5 C26 C25 C24 68.1(2) . . . . ? C29 C26 C25 C24 -174.00(19) . . . . ? C27 C26 C25 C24 -51.9(3) . . . . ? C26 C25 C24 C23 61.7(3) . . . . ? O3 C23 C24 C25 -177.30(18) . . . . ? C20 C23 C24 C25 65.3(3) . . . . ? C28 C23 C24 C25 -60.5(2) . . . . ? O3 C23 C28 C27 166.20(18) . . . . ? C20 C23 C28 C27 -68.1(3) . . . . ? C24 C23 C28 C27 54.8(3) . . . . ? C23 C28 C27 C26 -50.1(3) . . . . ? O5 C26 C27 C28 -68.7(3) . . . . ? C29 C26 C27 C28 166.1(2) . . . . ? C25 C26 C27 C28 46.2(3) . . . . ? O5 C26 C29 C34 179.9(2) . . . . ? C27 C26 C29 C34 -54.4(3) . . . . ? C25 C26 C29 C34 66.7(3) . . . . ? O5 C26 C29 C30 5.8(3) . . . . ? C27 C26 C29 C30 131.5(2) . . . . ? C25 C26 C29 C30 -107.5(3) . . . . ? C34 C29 C30 C31 -2.8(3) . . . . ? C26 C29 C30 C31 171.5(2) . . . . ? C29 C30 C31 C32 -2.5(4) . . . . ? C30 C31 C32 C33 6.2(4) . . . . ? C30 C31 C32 C35 -169.2(2) . . . . ? C31 C32 C33 C34 -4.8(4) . . . . ? C35 C32 C33 C34 170.9(2) . . . . ? C32 C33 C34 C29 -0.5(4) . . . . ? C30 C29 C34 C33 4.3(4) . . . . ? C26 C29 C34 C33 -170.4(2) . . . . ? C33 C32 C35 C36 144.9(2) . . . . ? C31 C32 C35 C36 -39.7(4) . . . . ? C33 C32 C35 C40 -35.0(3) . . . . ? C31 C32 C35 C40 140.3(3) . . . . ? C40 C35 C36 C37 3.1(3) . . . . ? C32 C35 C36 C37 -176.8(2) . . . . ? C35 C36 C37 C38 -1.6(4) . . . . ? C36 C37 C38 C39 -0.9(3) . . . . ? C36 C37 C38 C41 173.3(2) . . . . ? C37 C38 C39 C40 1.8(4) . . . . ? C41 C38 C39 C40 -172.7(2) . . . . ? C38 C39 C40 C35 -0.3(4) . . . . ? C36 C35 C40 C39 -2.2(4) . . . . ? C32 C35 C40 C39 177.7(2) . . . . ? C57 O7 C41 C46 -167.18(19) . . . . ? C57 O7 C41 C38 77.5(2) . . . . ? C57 O7 C41 C42 -47.5(3) . . . . ? C37 C38 C41 O7 6.6(3) . . . . ? C39 C38 C41 O7 -179.3(2) . . . . ? C37 C38 C41 C46 -106.0(3) . . . . ? C39 C38 C41 C46 68.1(3) . . . . ? C37 C38 C41 C42 132.0(2) . . . . ? C39 C38 C41 C42 -53.9(3) . . . . ? O7 C41 C42 C43 -70.5(3) . . . . ? C46 C41 C42 C43 44.6(3) . . . . ? C38 C41 C42 C43 164.7(2) . . . . ? C41 C42 C43 C44 -54.1(3) . . . . ? C42 C43 C44 O9 174.5(2) . . . . ? C42 C43 C44 O9B 174.6(12) . . . . ? C42 C43 C44 C45 60.0(2) . . . . ? C42 C43 C44 C47 -63.5(3) . . . . ? O9 C44 C45 C46 -170.4(2) . . . . ? O9B C44 C45 C46 174.8(13) . . . . ? C43 C44 C45 C46 -61.0(2) . . . . ? C47 C44 C45 C46 63.1(3) . . . . ? C44 C45 C46 C41 56.4(3) . . . . ? O7 C41 C46 C45 74.6(2) . . . . ? C38 C41 C46 C45 -167.97(19) . . . . ? C42 C41 C46 C45 -45.7(3) . . . . ? O9 C44 C47 C48 87.1(3) . . . . ? O9B C44 C47 C48 100.7(11) . . . . ? C43 C44 C47 C48 -28.5(3) . . . . ? C45 C44 C47 C48 -148.5(2) . . . . ? O9 C44 C47 C52 -95.6(3) . . . . ? O9B C44 C47 C52 -82.0(11) . . . . ? C43 C44 C47 C52 148.8(2) . . . . ? C45 C44 C47 C52 28.8(3) . . . . ? C52 C47 C48 C49 -3.7(4) . . . . ? C44 C47 C48 C49 173.8(2) . . . . ? C47 C48 C49 C50 -0.1(4) . . . . ? C48 C49 C50 C51 4.1(4) . . . . ? C48 C49 C50 C12 -174.8(2) . . . . ? C49 C50 C51 C52 -4.5(4) . . . . ? C12 C50 C51 C52 174.4(2) . . . . ? C1 C16 C15 C14 59.7(3) . . . . ? C8 C16 C15 C14 173.0(2) . . . . ? C1 C16 C15 C10 -118.6(2) . . . . ? C8 C16 C15 C10 -5.3(3) . . . . ? C48 C47 C52 C51 3.4(4) . . . . ? C44 C47 C52 C51 -174.1(2) . . . . ? C50 C51 C52 C47 0.8(4) . . . . ? C23 O3 C53 O4 -75.2(3) . . . . ? C54 O4 C53 O3 -66.1(3) . . . . ? C56 O6 C55 O5 66.0(3) . . . . ? C26 O5 C55 O6 91.4(2) . . . . ? C58 O8 C57 O7 68.9(3) . . . . ? C41 O7 C57 O8 91.7(2) . . . . ? C51 C50 C12 C11 1.1(4) . . . . ? C49 C50 C12 C11 179.9(2) . . . . ? C51 C50 C12 C13 -175.9(2) . . . . ? C49 C50 C12 C13 3.0(4) . . . . ? C11 C12 C13 C14 -0.9(4) . . . . ? C50 C12 C13 C14 176.1(2) . . . . ? C12 C13 C14 C15 -0.6(4) . . . . ? C10 C15 C14 C13 1.8(3) . . . . ? C16 C15 C14 C13 -176.4(2) . . . . ? C14 C15 C10 C11 -1.5(3) . . . . ? C16 C15 C10 C11 177.0(2) . . . . ? C14 C15 C10 C9 178.5(2) . . . . ? C16 C15 C10 C9 -3.0(3) . . . . ? O2 C9 C10 C15 -169.1(2) . . . . ? C8 C9 C10 C15 10.3(3) . . . . ? O2 C9 C10 C11 10.9(4) . . . . ? C8 C9 C10 C11 -169.7(2) . . . . ? C15 C10 C11 C12 -0.1(3) . . . . ? C9 C10 C11 C12 179.9(2) . . . . ? C13 C12 C11 C10 1.2(3) . . . . ? C50 C12 C11 C10 -175.8(2) . . . . ? C43 C44 O9 C59 174.7(3) . . . . ? C45 C44 O9 C59 -73.3(4) . . . . ? C47 C44 O9 C59 52.7(4) . . . . ? C44 O9 C59 O10 -94.8(4) . . . . ? O9 C59 O10 C60 -62.9(4) . . . . ? C43 C44 O9B C59B 74(3) . . . . ? C45 C44 O9B C59B -170(2) . . . . ? C47 C44 O9B C59B -53(2) . . . . ? C44 O9B C59B O10B 109(3) . . . . ? O9B C59B O10B C60B 73(5) . . . . ? C5A N1 C1A C2A -0.1(4) . . . . ? C5A N1 C1A C1A 176.8(3) . . . 2_666 ? N1 C1A C2A C3A 0.2(4) . . . . ? C1A C1A C2A C3A -176.3(3) 2_666 . . . ? C1A C2A C3A C4A -0.5(5) . . . . ? C2A C3A C4A C5A 0.6(5) . . . . ? C1A N1 C5A C4A 0.2(5) . . . . ? C3A C4A C5A N1 -0.4(5) . . . . ? _shelx_res_file ; TITL Esser_DW_259_0m_a.res in P-1 Esser_DW_259_0m_a.res created by SHELXL-2018/3 at 15:07:30 on 13-Nov-2019 REM Old TITL Integration of Esser_DW_259 REM SHELXT solution in P-1 REM R1 0.166, Rweak 0.012, Alpha 0.048, Orientation as input REM Formula found by SHELXT: C66 N O9 CELL 0.71073 13.2536 14.4388 15.7606 82.961 67.977 67.682 ZERR 2.000 0.0066 0.0082 0.0077 0.014 0.010 0.011 LATT 1 SFAC C H N O CL UNIT 129.585 127.792 1.89624 20 0.20752 REM Restraints for Fragment rjaty, Dichloromethane, CH2Cl2, DCM from: REM ShelXle DSR GUI. Please cite https://doi.org/10.1107/S1600576718004508 rem DFIX_CCL2 1.78 0.01 CL1 C1 CL2 C1 rem DFIX_CCL2 2.91 0.03 CL1 CL2 DFIX_CCL2 1.78 0.01 CL1 C1 CL2 C1 DFIX_CCL2 2.91 0.03 CL1 CL2 SIMU_CCL2 CL1 > C1 RIGU_CCL2 CL1 > C1 SAME_CCL2 CL1 > C1 TEMP -173.150 L.S. 10 SIZE 0.16 0.12 0.04 BOND $H LIST 4 OMIT -6 -3 3 OMIT 6 3 3 ACTA CONF FMAP 2 PLAN 20 SIMU 0.03 0.06 1.5 RIGU WGHT 0.052800 0.481300 FVAR 0.35795 0.94822 0.87706 O1 4 -0.025560 0.876823 0.857715 11.00000 0.02415 0.03442 = 0.02336 0.00260 -0.00638 -0.00998 C1 1 0.059831 0.887237 0.798296 11.00000 0.02493 0.02345 = 0.01650 -0.00374 -0.00874 -0.00803 O2 4 0.300733 0.955001 0.511157 11.00000 0.02780 0.03162 = 0.02404 0.00170 -0.00784 -0.01572 C2 1 0.183977 0.825025 0.781692 11.00000 0.02376 0.02301 = 0.01578 -0.00109 -0.00890 -0.00915 O3 4 0.497922 0.251922 0.995927 11.00000 0.03051 0.02800 = 0.02177 0.00264 -0.01427 -0.01317 C3 1 0.228208 0.733791 0.820426 11.00000 0.02805 0.02415 = 0.01734 0.00191 -0.00861 -0.01280 AFIX 43 H3 2 0.176576 0.706870 0.866171 11.00000 -1.20000 AFIX 0 O4 4 0.693936 0.227942 0.969208 11.00000 0.03349 0.03795 = 0.04389 0.00925 -0.02322 -0.01500 C4 1 0.348893 0.681875 0.791794 11.00000 0.02417 0.02217 = 0.01807 -0.00293 -0.00994 -0.00840 O5 4 0.458249 0.073918 0.793955 11.00000 0.02188 0.01642 = 0.02577 -0.00034 -0.00744 -0.00536 C5 1 0.421821 0.725713 0.725196 11.00000 0.02160 0.02452 = 0.02423 0.00157 -0.00973 -0.00943 AFIX 43 H5 2 0.504058 0.692122 0.706378 11.00000 -1.20000 AFIX 0 C6 1 0.377647 0.816751 0.685823 11.00000 0.02581 0.02416 = 0.02639 0.00233 -0.01222 -0.01349 AFIX 43 H6 2 0.428833 0.844753 0.640934 11.00000 -1.20000 AFIX 0 O6 4 0.644601 -0.042633 0.782224 11.00000 0.02485 0.02478 = 0.02682 0.00340 -0.00861 -0.00349 C7 1 0.257087 0.865848 0.713539 11.00000 0.02749 0.01804 = 0.02047 -0.00111 -0.01408 -0.00898 O7 4 0.159497 0.374558 0.178977 11.00000 0.02445 0.02441 = 0.02288 -0.00591 -0.00802 -0.01042 C8 1 0.187451 0.960160 0.675301 11.00000 0.02649 0.01769 = 0.02308 0.00106 -0.01179 -0.00972 AFIX 13 H8 2 0.197952 1.021275 0.688386 11.00000 -1.20000 AFIX 0 O8 4 -0.010133 0.365278 0.171443 11.00000 0.02676 0.03002 = 0.03221 -0.00277 -0.01248 -0.01253 C9 1 0.217458 0.945161 0.572877 11.00000 0.02577 0.01453 = 0.02198 0.00124 -0.01089 -0.00560 C16 1 0.058976 0.965211 0.723569 11.00000 0.02497 0.01674 = 0.01963 -0.00178 -0.00906 -0.00327 AFIX 13 H16 2 0.003794 1.033853 0.748368 11.00000 -1.20000 AFIX 0 C17 1 0.396054 0.578876 0.825775 11.00000 0.02275 0.02245 = 0.02036 0.00038 -0.01055 -0.01032 C18 1 0.328921 0.548487 0.908097 11.00000 0.02516 0.02262 = 0.01740 -0.00418 -0.00717 -0.00277 AFIX 43 H18 2 0.259257 0.596676 0.946808 11.00000 -1.20000 AFIX 0 C19 1 0.361978 0.449725 0.934199 11.00000 0.02701 0.02444 = 0.01663 0.00018 -0.00595 -0.01114 AFIX 43 H19 2 0.314577 0.431485 0.990540 11.00000 -1.20000 AFIX 0 C21 1 0.535084 0.408114 0.802255 11.00000 0.01819 0.02218 = 0.02541 -0.00281 -0.00777 -0.00449 AFIX 43 H21 2 0.608189 0.360957 0.766607 11.00000 -1.20000 AFIX 0 C20 1 0.463527 0.376213 0.879542 11.00000 0.02152 0.02068 = 0.01852 -0.00253 -0.01113 -0.00677 C23 1 0.487199 0.266551 0.906127 11.00000 0.02425 0.02169 = 0.01703 0.00055 -0.01004 -0.00833 C22 1 0.502438 0.507920 0.775406 11.00000 0.02195 0.02433 = 0.02472 0.00241 -0.00998 -0.01151 AFIX 43 H22 2 0.553553 0.527387 0.722168 11.00000 -1.20000 AFIX 0 C26 1 0.459426 0.171132 0.758593 11.00000 0.02451 0.01623 = 0.02350 -0.00028 -0.01019 -0.00807 C25 1 0.357067 0.245429 0.832821 11.00000 0.02202 0.02133 = 0.02443 -0.00163 -0.00924 -0.00789 AFIX 23 H25A 2 0.343253 0.314317 0.809542 11.00000 -1.20000 H25B 2 0.285455 0.231042 0.845701 11.00000 -1.20000 AFIX 0 C24 1 0.380156 0.239595 0.921389 11.00000 0.02258 0.02276 = 0.02249 -0.00151 -0.00749 -0.00925 AFIX 23 H24A 2 0.393386 0.170933 0.945152 11.00000 -1.20000 H24B 2 0.310756 0.286231 0.967791 11.00000 -1.20000 AFIX 0 C28 1 0.592301 0.189977 0.835519 11.00000 0.02052 0.02239 = 0.02323 -0.00048 -0.00804 -0.00876 AFIX 23 H28A 2 0.661820 0.208069 0.821115 11.00000 -1.20000 H28B 2 0.608467 0.123058 0.863257 11.00000 -1.20000 AFIX 0 C27 1 0.574301 0.183610 0.746062 11.00000 0.02086 0.02017 = 0.02346 -0.00210 -0.00658 -0.00708 AFIX 23 H27A 2 0.640242 0.126308 0.708634 11.00000 -1.20000 H27B 2 0.576694 0.245213 0.711390 11.00000 -1.20000 AFIX 0 C29 1 0.433334 0.190752 0.670137 11.00000 0.02161 0.02146 = 0.02198 -0.00221 -0.00654 -0.00823 C30 1 0.401315 0.127548 0.632891 11.00000 0.02165 0.01801 = 0.02643 -0.00007 -0.00984 -0.00799 AFIX 43 H30 2 0.405199 0.063937 0.658959 11.00000 -1.20000 AFIX 0 C31 1 0.364086 0.155516 0.558911 11.00000 0.02210 0.02180 = 0.02882 -0.00258 -0.01071 -0.01066 AFIX 43 H31 2 0.346120 0.109721 0.533936 11.00000 -1.20000 AFIX 0 C32 1 0.352652 0.249585 0.520729 11.00000 0.02145 0.02488 = 0.02021 -0.00013 -0.00581 -0.01183 C33 1 0.391085 0.308828 0.554172 11.00000 0.04920 0.02804 = 0.03647 0.01123 -0.02534 -0.02530 AFIX 43 H33 2 0.390213 0.371242 0.526452 11.00000 -1.20000 AFIX 0 C34 1 0.430638 0.280736 0.626254 11.00000 0.04868 0.02752 = 0.03656 0.00594 -0.02641 -0.02338 AFIX 43 H34 2 0.456659 0.323934 0.646380 11.00000 -1.20000 AFIX 0 C35 1 0.295011 0.292173 0.452570 11.00000 0.02025 0.02138 = 0.02046 0.00050 -0.00471 -0.01255 C36 1 0.305437 0.238236 0.380869 11.00000 0.02017 0.01956 = 0.02512 -0.00128 -0.00849 -0.00816 AFIX 43 H36 2 0.349091 0.168281 0.375344 11.00000 -1.20000 AFIX 0 C37 1 0.253518 0.283851 0.316386 11.00000 0.02203 0.02366 = 0.02165 -0.00644 -0.00708 -0.00865 AFIX 43 H37 2 0.264248 0.244737 0.267249 11.00000 -1.20000 AFIX 0 C38 1 0.186465 0.385510 0.323055 11.00000 0.02161 0.02150 = 0.01953 -0.00200 -0.00558 -0.00982 C39 1 0.172695 0.438558 0.397770 11.00000 0.03176 0.01909 = 0.02684 -0.00210 -0.01219 -0.00518 AFIX 43 H39 2 0.125546 0.507772 0.405465 11.00000 -1.20000 AFIX 0 C40 1 0.225149 0.393818 0.460420 11.00000 0.03901 0.02321 = 0.02140 -0.00307 -0.01239 -0.01215 AFIX 43 H40 2 0.213658 0.432766 0.509962 11.00000 -1.20000 AFIX 0 C41 1 0.137734 0.442766 0.249978 11.00000 0.02039 0.02123 = 0.01943 -0.00370 -0.00713 -0.00747 C42 1 0.006484 0.508021 0.293053 11.00000 0.01894 0.02239 = 0.02280 -0.00121 -0.00566 -0.00961 AFIX 23 H42A 2 -0.039341 0.463696 0.311655 11.00000 -1.20000 H42B 2 -0.006133 0.541986 0.349037 11.00000 -1.20000 AFIX 0 C43 1 -0.039770 0.587055 0.229463 11.00000 0.01720 0.02439 = 0.02361 -0.00423 -0.00628 -0.00825 AFIX 23 H43A 2 -0.121867 0.629027 0.263505 11.00000 -1.20000 H43B 2 -0.038689 0.553225 0.177987 11.00000 -1.20000 AFIX 0 C44 1 0.032026 0.654442 0.191122 11.00000 0.02092 0.02157 = 0.01918 0.00156 -0.00884 -0.00715 C45 1 0.156687 0.584859 0.137852 11.00000 0.02126 0.02299 = 0.01822 -0.00012 -0.00655 -0.00968 AFIX 23 H45A 2 0.155731 0.550020 0.087985 11.00000 -1.20000 H45B 2 0.206206 0.625389 0.109606 11.00000 -1.20000 AFIX 0 C46 1 0.209763 0.507169 0.199235 11.00000 0.01809 0.02294 = 0.01999 -0.00187 -0.00432 -0.00726 AFIX 23 H46A 2 0.218548 0.542210 0.244736 11.00000 -1.20000 H46B 2 0.288770 0.462795 0.161207 11.00000 -1.20000 AFIX 0 C47 1 0.027637 0.717036 0.265281 11.00000 0.01970 0.01879 = 0.02028 0.00145 -0.00891 -0.00633 C48 1 -0.068179 0.745410 0.345374 11.00000 0.02319 0.03756 = 0.03305 -0.01311 -0.00360 -0.01489 AFIX 43 H48 2 -0.135050 0.731397 0.351560 11.00000 -1.20000 AFIX 0 C49 1 -0.070203 0.793728 0.417215 11.00000 0.02411 0.03838 = 0.02877 -0.01371 0.00148 -0.01565 AFIX 43 H49 2 -0.138268 0.811873 0.471004 11.00000 -1.20000 AFIX 0 C50 1 0.024939 0.816271 0.412461 11.00000 0.01959 0.01586 = 0.01933 0.00144 -0.00854 -0.00522 C51 1 0.117962 0.793293 0.329224 11.00000 0.02416 0.04719 = 0.02291 -0.00464 -0.00556 -0.02217 AFIX 43 H51 2 0.182644 0.811648 0.320963 11.00000 -1.20000 AFIX 0 C15 1 0.033115 0.931830 0.648848 11.00000 0.02319 0.01296 = 0.02036 0.00329 -0.01133 -0.00376 C52 1 0.119719 0.744645 0.257971 11.00000 0.02547 0.04117 = 0.01998 -0.00405 -0.00508 -0.01800 AFIX 43 H52 2 0.185769 0.729853 0.202699 11.00000 -1.20000 AFIX 0 C53 1 0.575112 0.287294 1.010976 11.00000 0.03560 0.03001 = 0.03125 0.00373 -0.02119 -0.01442 AFIX 23 H53A 2 0.556493 0.290941 1.077748 11.00000 -1.20000 H53B 2 0.562082 0.356117 0.987661 11.00000 -1.20000 AFIX 0 C54 1 0.723822 0.131139 1.007529 11.00000 0.04532 0.03625 = 0.06160 0.00805 -0.03299 -0.01133 AFIX 137 H54A 2 0.679639 0.095078 0.997481 11.00000 -1.50000 H54B 2 0.704735 0.137928 1.073395 11.00000 -1.50000 H54C 2 0.807660 0.093784 0.978085 11.00000 -1.50000 AFIX 0 C55 1 0.553545 -0.010931 0.747404 11.00000 0.02937 0.01909 = 0.02718 -0.00396 -0.00935 -0.00697 AFIX 23 H55A 2 0.525683 -0.066544 0.751471 11.00000 -1.20000 H55B 2 0.584577 0.004570 0.681893 11.00000 -1.20000 AFIX 0 C56 1 0.611450 -0.078694 0.873462 11.00000 0.03741 0.03146 = 0.02845 0.00463 -0.00978 -0.00477 AFIX 137 H56A 2 0.592861 -0.138268 0.873650 11.00000 -1.50000 H56B 2 0.542690 -0.026512 0.913521 11.00000 -1.50000 H56C 2 0.676100 -0.095995 0.895689 11.00000 -1.50000 AFIX 0 C57 1 0.087458 0.317519 0.197834 11.00000 0.02762 0.02297 = 0.03261 -0.00357 -0.01287 -0.01025 AFIX 23 H57A 2 0.134128 0.251927 0.165188 11.00000 -1.20000 H57B 2 0.060273 0.304876 0.264285 11.00000 -1.20000 AFIX 0 C58 1 0.022165 0.370329 0.073961 11.00000 0.04216 0.04337 = 0.03613 0.00194 -0.02017 -0.02188 AFIX 137 H58A 2 0.074387 0.408117 0.049569 11.00000 -1.50000 H58B 2 -0.048122 0.403915 0.058507 11.00000 -1.50000 H58C 2 0.062325 0.302408 0.047118 11.00000 -1.50000 AFIX 0 C12 1 0.026431 0.860511 0.492681 11.00000 0.02165 0.01776 = 0.01859 0.00146 -0.00872 -0.00683 C13 1 -0.066314 0.877310 0.578618 11.00000 0.02091 0.02367 = 0.02078 0.00199 -0.00727 -0.00856 AFIX 43 H13 2 -0.132933 0.863588 0.583549 11.00000 -1.20000 AFIX 0 C14 1 -0.064785 0.912613 0.655569 11.00000 0.01847 0.02577 = 0.01759 0.00137 -0.00535 -0.00511 AFIX 43 H14 2 -0.129122 0.923513 0.711783 11.00000 -1.20000 AFIX 0 C10 1 0.124471 0.917781 0.564771 11.00000 0.02302 0.01399 = 0.02086 0.00306 -0.01038 -0.00462 C11 1 0.122345 0.882698 0.487160 11.00000 0.01913 0.01592 = 0.01972 0.00127 -0.00564 -0.00462 AFIX 43 H11 2 0.185973 0.873928 0.430713 11.00000 -1.20000 AFIX 0 SADI 0.02 C44 O9 C44 O9B SADI 0.02 O9 C59 O9B C59B O10 C59 O10B C59B SADI 0.02 O10 C60 O10B C60B SIMU 0.03 0.06 O9 > C60B DELU 0.01 0.02 C60 C60B SADI 0.04 C44 C59 C44 C59B SADI 0.04 C59 C60 C59B C60B PART 1 31 O9 4 -0.020790 0.715260 0.126640 31.00000 0.02702 0.01993 = 0.02676 0.00276 -0.01688 -0.01131 C59 1 0.020400 0.793222 0.084211 31.00000 0.03140 0.02785 = 0.02507 0.00787 -0.01437 -0.01403 AFIX 23 H59A 2 0.101295 0.775004 0.082016 31.00000 -1.20000 H59B 2 0.022453 0.799273 0.020382 31.00000 -1.20000 AFIX 0 O10 4 -0.049198 0.886840 0.130034 31.00000 0.04926 0.02580 = 0.03025 0.00764 -0.02806 -0.01896 C60 1 -0.164035 0.920729 0.129863 31.00000 0.04446 0.02413 = 0.04765 -0.00474 -0.02840 -0.00173 AFIX 137 H60A 2 -0.161252 0.913299 0.067960 31.00000 -1.50000 H60B 2 -0.204068 0.991403 0.149329 31.00000 -1.50000 H60C 2 -0.206500 0.881009 0.172182 31.00000 -1.50000 AFIX 0 PART 0 PART 2 -31 O9B 4 0.002643 0.728018 0.122072 -31.00000 0.01758 0.02758 = 0.01905 -0.00158 -0.01200 -0.00951 C59B 1 -0.101380 0.812056 0.156290 -31.00000 0.04080 0.03071 = 0.05196 0.00153 -0.00916 -0.00212 AFIX 23 H59C 2 -0.147156 0.803498 0.220779 -31.00000 -1.20000 H59D 2 -0.150660 0.825656 0.118712 -31.00000 -1.20000 AFIX 0 O10B 4 -0.055899 0.888320 0.148191 -31.00000 0.05469 0.03020 = 0.05396 -0.00902 -0.00388 -0.00815 C60B 1 -0.009596 0.915289 0.055801 -31.00000 0.06918 0.03028 = 0.05792 -0.00029 -0.00506 -0.01076 AFIX 137 H60D 2 0.075868 0.885242 0.033569 -31.00000 -1.50000 H60E 2 -0.033926 0.988341 0.052270 -31.00000 -1.50000 H60F 2 -0.038811 0.890874 0.017873 -31.00000 -1.50000 AFIX 0 PART 0 PART 0 PART 1 21 N1 3 0.392588 0.567808 0.449711 21.00000 0.03539 0.02947 = 0.03402 0.00287 -0.00792 -0.01719 C1A 1 0.438027 0.530843 0.517222 21.00000 0.03177 0.02240 = 0.03763 -0.00124 -0.00343 -0.01376 C2A 1 0.368079 0.548385 0.607895 21.00000 0.03980 0.04206 = 0.03940 -0.00312 -0.01489 -0.01585 AFIX 43 H2A 2 0.400187 0.522735 0.654375 21.00000 -1.20000 AFIX 0 C3A 1 0.247615 0.605142 0.631138 21.00000 0.03496 0.04591 = 0.04188 -0.01292 -0.00470 -0.01996 AFIX 43 H3A 2 0.197765 0.617589 0.693565 21.00000 -1.20000 AFIX 0 C4A 1 0.204334 0.641111 0.564973 21.00000 0.03329 0.03476 = 0.05111 0.00211 -0.00639 -0.00895 AFIX 43 H4A 2 0.123607 0.679893 0.579784 21.00000 -1.20000 AFIX 0 C5A 1 0.279383 0.621068 0.473031 21.00000 0.04743 0.04349 = 0.04993 0.01318 -0.02031 -0.01559 AFIX 43 H5A 2 0.247978 0.646494 0.426134 21.00000 -1.20000 PART 0 AFIX 0 RESI CCL2 1 PART 2 -21 CL1 5 0.347284 0.599996 0.511467 -21.00000 0.08327 0.14732 = 0.09504 0.05130 -0.05867 -0.00613 CL2 5 0.256189 0.528818 0.687999 -21.00000 0.16172 0.11501 = 0.14305 0.05532 -0.05799 -0.07482 C1 1 0.257142 0.641379 0.626599 -21.00000 0.05991 0.07891 = 0.07805 -0.00734 -0.00442 -0.01853 AFIX 23 H1A 2 0.177150 0.685397 0.630567 -21.00000 -1.20000 H1AB 2 0.290026 0.678442 0.651134 -21.00000 -1.20000 PART 0 RESI 0 AFIX 0 HKLF 4 REM Esser_DW_259_0m_a.res in P-1 REM wR2 = 0.138917, GooF = S = 1.04049, Restrained GooF = 0.98913 for all data REM R1 = 0.055306 for 6579 Fo > 4sig(Fo) and 0.111644 for all 10981 data REM 755 parameters refined using 1220 restraints END WGHT 0.0529 0.4760 REM Highest difference peak 0.244, deepest hole -0.327, 1-sigma level 0.056 Q1 1 0.5028 0.4365 0.9531 11.00000 0.05 0.24 Q2 1 0.7058 -0.0617 0.8848 11.00000 0.05 0.23 Q3 1 0.3144 0.2756 0.4093 11.00000 0.05 0.22 Q4 1 -0.1022 0.7502 0.5141 11.00000 0.05 0.22 Q5 1 0.2476 0.6663 0.5932 11.00000 0.05 0.22 Q6 1 0.3384 0.2575 0.4706 11.00000 0.05 0.21 Q7 1 0.5656 0.3704 0.6953 11.00000 0.05 0.21 Q8 1 0.1635 0.5012 0.1183 11.00000 0.05 0.21 Q9 1 0.4641 -0.0469 0.8246 11.00000 0.05 0.21 Q10 1 0.1152 0.7071 0.8963 11.00000 0.05 0.21 Q11 1 0.2752 0.5242 0.6596 11.00000 0.05 0.21 Q12 1 0.2069 0.8095 0.8243 11.00000 0.05 0.20 Q13 1 -0.1597 0.9990 0.1233 11.00000 0.05 0.20 Q14 1 0.4812 0.3216 0.8955 11.00000 0.05 0.20 Q15 1 0.1616 0.2525 0.1198 11.00000 0.05 0.20 Q16 1 0.4032 0.2052 0.7975 11.00000 0.05 0.20 Q17 1 -0.0409 0.2654 0.2207 11.00000 0.05 0.20 Q18 1 0.0589 0.9548 0.6067 11.00000 0.05 0.20 Q19 1 0.2597 0.8989 0.4849 11.00000 0.05 0.20 Q20 1 0.4393 0.4081 0.9194 11.00000 0.05 0.20 ; _shelx_res_checksum 5079 _shelx_hkl_file ; -1 0 0 31.27 1.44 -1 0 0 29.82 1.72 -1 0 0 30.02 1.64 -1 0 0 27.76 1.55 -1 0 0 30.78 1.90 -1 0 0 30.40 1.65 -1 0 0 31.26 1.59 1 0 0 27.65 1.59 1 0 0 27.69 1.32 1 0 0 30.85 1.55 1 0 0 29.18 1.67 1 0 0 29.35 1.95 1 0 0 29.40 1.82 1 0 0 30.31 1.65 -2 0 0 2136.98 35.36 -2 0 0 2033.03 36.33 -2 0 0 2021.04 36.79 -2 0 0 2059.10 35.89 -2 0 0 2050.05 35.77 -2 0 0 2010.28 35.63 -2 0 0 2033.86 35.79 2 0 0 2020.66 35.59 2 0 0 2061.32 35.15 2 0 0 1980.97 36.84 2 0 0 2054.64 35.77 2 0 0 1947.03 36.43 -3 0 0 786.07 17.05 -3 0 0 819.74 16.44 -3 0 0 768.24 16.78 -3 0 0 800.84 17.15 3 0 0 781.82 16.90 3 0 0 798.30 18.15 3 0 0 791.47 16.12 3 0 0 775.98 18.39 -4 0 0 16.17 2.98 -4 0 0 19.76 2.84 -4 0 0 17.85 2.94 -4 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6.91 9 4 0 53.09 7.36 9 4 0 46.44 6.37 -10 -4 0 172.76 11.71 -10 -4 0 177.45 11.65 -10 -4 0 171.90 13.13 10 4 0 152.10 11.44 10 4 0 169.92 10.70 10 4 0 160.06 11.54 -11 -4 0 23.87 6.41 -11 -4 0 14.80 6.12 11 4 0 25.72 6.14 11 4 0 24.11 6.54 -12 -4 0 15.52 5.86 -12 -4 0 12.49 5.60 12 4 0 18.86 6.88 12 4 0 13.69 5.40 -13 -4 0 77.48 11.32 13 4 0 77.98 11.67 -14 -4 0 54.97 10.22 14 4 0 44.46 10.02 -15 -4 0 18.95 7.80 15 4 0 23.39 8.69 12 -5 0 10.66 7.54 -12 5 0 3.82 7.48 -12 5 0 13.48 6.73 11 -5 0 5.20 6.81 -11 5 0 2.79 6.34 -11 5 0 5.73 5.19 10 -5 0 34.37 10.19 -10 5 0 33.41 7.31 -10 5 0 36.31 10.14 9 -5 0 29.44 8.84 -9 5 0 48.40 8.09 -9 5 0 30.16 7.94 8 -5 0 8.29 6.24 -8 5 0 9.70 4.64 -8 5 0 10.59 5.68 7 -5 0 3.19 1.79 7 -5 0 11.82 6.02 -7 5 0 12.97 5.67 -7 5 0 8.44 3.99 6 -5 0 11.73 4.42 6 -5 0 31.70 7.66 -6 5 0 21.25 4.71 -6 5 0 26.29 6.68 5 -5 0 6.62 3.24 5 -5 0 14.29 5.31 -5 5 0 9.54 4.44 -5 5 0 16.47 3.78 4 -5 0 1.63 3.37 -4 5 0 8.90 3.76 -4 5 0 3.94 2.12 3 -5 0 105.37 8.44 3 -5 0 128.75 9.55 3 -5 0 110.40 4.37 -3 5 0 120.79 8.68 -3 5 0 109.32 6.87 -3 5 0 100.98 4.76 2 -5 0 300.75 13.64 2 -5 0 306.31 9.03 2 -5 0 293.04 13.01 -2 5 0 287.93 12.50 -2 5 0 307.04 9.61 -2 5 0 284.97 10.68 1 -5 0 37.59 5.70 1 -5 0 34.08 4.97 1 -5 0 38.08 4.30 -1 5 0 36.01 5.00 -1 5 0 30.31 4.15 0 -5 0 59.75 7.38 0 -5 0 41.66 4.82 0 -5 0 47.83 4.99 0 5 0 49.48 5.32 0 5 0 49.55 5.00 -1 -5 0 198.25 10.54 -1 -5 0 182.26 7.08 -1 -5 0 196.84 9.21 1 5 0 170.74 7.72 1 5 0 177.56 7.71 -2 -5 0 56.71 6.29 -2 -5 0 54.28 6.52 -2 -5 0 60.61 3.43 2 5 0 54.38 4.36 2 5 0 61.72 3.06 2 5 0 64.00 5.08 -3 -5 0 30.02 5.62 -3 -5 0 32.62 5.36 3 5 0 37.11 4.00 3 5 0 35.81 4.28 -4 -5 0 214.57 11.66 -4 -5 0 240.56 12.38 4 5 0 233.14 9.85 4 5 0 235.25 8.65 -5 -5 0 115.35 10.19 -5 -5 0 119.28 3.89 -5 -5 0 115.74 3.72 -5 -5 0 104.35 8.96 5 5 0 118.88 3.75 5 5 0 119.50 6.83 5 5 0 123.20 7.89 -6 -5 0 0.54 4.29 -6 -5 0 3.89 1.82 -6 -5 0 3.69 3.99 6 5 0 5.84 1.98 6 5 0 2.99 2.44 6 5 0 -0.81 3.08 -7 -5 0 29.69 6.16 -7 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9.49 5.52 6 -6 0 32.53 7.65 6 -6 0 59.97 6.62 -6 6 0 47.92 6.78 -6 6 0 50.79 8.81 5 -6 0 -0.40 1.78 5 -6 0 4.31 4.77 -5 6 0 3.38 3.56 -5 6 0 7.84 3.45 4 -6 0 24.40 5.61 4 -6 0 20.54 5.86 -4 6 0 26.10 4.51 -4 6 0 26.87 6.24 3 -6 0 14.89 4.76 3 -6 0 17.92 2.51 3 -6 0 22.31 5.86 -3 6 0 29.44 4.70 -3 6 0 26.59 5.76 -3 6 0 20.58 2.83 2 -6 0 3.80 2.12 2 -6 0 9.85 4.30 2 -6 0 6.48 3.79 -2 6 0 3.89 3.50 -2 6 0 4.68 2.76 1 -6 0 28.79 4.12 1 -6 0 24.15 5.77 1 -6 0 27.79 5.39 -1 6 0 42.62 5.12 -1 6 0 29.55 5.11 0 -6 0 751.74 24.37 0 -6 0 752.04 20.40 0 -6 0 779.31 20.40 0 6 0 771.50 20.80 0 6 0 756.29 19.75 -1 -6 0 32.58 5.32 -1 -6 0 27.45 4.12 -1 -6 0 29.54 6.12 1 6 0 30.90 4.35 1 6 0 26.63 4.34 -2 -6 0 209.02 11.06 -2 -6 0 183.94 6.98 -2 -6 0 179.33 11.44 2 6 0 182.06 7.12 2 6 0 197.89 8.94 2 6 0 197.70 8.53 -3 -6 0 9.16 4.27 -3 -6 0 6.57 1.69 -3 -6 0 8.00 4.96 3 6 0 11.98 3.11 3 6 0 5.95 1.32 3 6 0 6.19 3.28 -4 -6 0 591.13 21.18 -4 -6 0 568.48 20.94 4 6 0 566.30 15.70 4 6 0 582.88 17.25 -5 -6 0 448.72 18.46 -5 -6 0 444.21 19.05 5 6 0 410.99 14.88 5 6 0 447.61 13.66 -6 -6 0 33.58 6.74 -6 -6 0 19.46 5.85 6 6 0 25.59 4.75 6 6 0 24.59 4.17 -7 -6 0 46.26 8.05 -7 -6 0 60.59 3.83 -7 -6 0 54.23 8.37 -7 -6 0 49.96 3.55 7 6 0 58.69 6.93 7 6 0 63.41 3.59 7 6 0 62.79 6.58 -8 -6 0 53.21 8.43 -8 -6 0 54.76 8.28 8 6 0 52.88 4.34 8 6 0 58.63 6.76 8 6 0 53.45 6.85 -9 -6 0 31.48 6.75 -9 -6 0 24.72 6.70 -9 -6 0 25.04 5.53 9 6 0 26.16 5.46 9 6 0 25.16 5.70 9 6 0 21.43 3.68 -10 -6 0 20.70 5.57 -10 -6 0 26.45 7.65 -10 -6 0 40.18 7.91 10 6 0 45.52 6.67 10 6 0 50.33 7.98 10 6 0 34.71 7.00 -11 -6 0 268.55 16.00 -11 -6 0 273.13 18.39 -11 -6 0 260.53 14.91 11 6 0 254.30 14.85 11 6 0 286.78 15.65 -12 -6 0 -5.00 4.26 -12 -6 0 4.29 5.32 12 6 0 9.29 5.36 12 6 0 3.71 5.11 -13 -6 0 -0.68 4.76 -13 -6 0 8.03 6.02 13 6 0 -2.64 4.01 13 6 0 1.73 5.32 -14 -6 0 -0.21 5.36 -14 -6 0 2.31 9.59 14 6 0 -4.14 5.13 -15 -6 0 1.25 5.84 15 6 0 3.29 5.77 11 -7 0 11.62 8.07 -11 7 0 5.40 6.62 10 -7 0 13.80 8.66 -10 7 0 26.34 7.35 -10 7 0 9.92 6.99 9 -7 0 2.20 5.97 -9 7 0 8.98 6.03 -9 7 0 -3.41 3.75 8 -7 0 1.10 5.87 -8 7 0 4.64 5.39 -8 7 0 8.60 4.82 7 -7 0 52.97 10.23 7 -7 0 57.26 10.73 -7 7 0 51.80 7.56 -7 7 0 30.29 7.66 6 -7 0 331.91 16.97 6 -7 0 313.10 18.83 -6 7 0 303.35 14.70 -6 7 0 315.81 18.43 5 -7 0 -0.33 4.21 5 -7 0 3.02 4.02 -5 7 0 1.28 3.15 -5 7 0 -1.77 3.67 4 -7 0 27.65 6.88 4 -7 0 25.50 6.70 -4 7 0 23.59 4.90 -4 7 0 20.59 6.48 3 -7 0 2.72 4.11 3 -7 0 2.01 3.09 3 -7 0 6.81 1.89 -3 7 0 -0.84 2.28 -3 7 0 -2.73 3.10 2 -7 0 6.06 3.57 2 -7 0 2.34 1.93 2 -7 0 3.87 3.80 -2 7 0 -0.41 3.19 -2 7 0 1.89 2.46 1 -7 0 262.62 14.44 1 -7 0 285.11 11.19 1 -7 0 294.08 13.28 -1 7 0 329.73 13.96 -1 7 0 297.09 11.93 0 -7 0 16.74 5.17 0 -7 0 22.40 4.49 0 -7 0 18.73 4.46 0 7 0 20.60 4.23 0 7 0 31.91 5.17 -1 -7 0 2.07 4.45 -1 -7 0 2.86 3.15 -1 -7 0 0.35 3.14 1 7 0 0.03 2.75 1 7 0 3.25 2.94 -2 -7 0 3.64 4.05 -2 -7 0 1.51 3.68 -2 -7 0 1.27 2.65 2 7 0 0.10 2.69 2 7 0 8.03 2.98 -3 -7 0 153.90 11.44 -3 -7 0 177.74 11.40 -3 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5.69 10 -8 0 33.02 10.72 -10 8 0 17.43 8.93 9 -8 0 5.36 6.67 -9 8 0 9.08 5.66 -9 8 0 3.31 6.46 8 -8 0 5.56 7.00 -8 8 0 -0.80 5.47 -8 8 0 4.17 4.54 7 -8 0 1.27 5.57 -7 8 0 7.43 6.43 -7 8 0 9.80 4.87 6 -8 0 11.37 6.48 6 -8 0 4.42 4.77 -6 8 0 0.74 3.62 -6 8 0 -0.36 4.44 5 -8 0 49.99 8.91 5 -8 0 34.62 8.24 -5 8 0 35.54 6.60 -5 8 0 33.77 8.25 4 -8 0 270.02 16.71 4 -8 0 275.34 16.59 -4 8 0 269.06 15.97 -4 8 0 271.10 13.26 3 -8 0 4.09 4.40 3 -8 0 8.38 2.41 3 -8 0 14.02 5.51 -3 8 0 2.95 3.31 -3 8 0 -2.16 3.32 2 -8 0 -0.58 4.54 2 -8 0 3.99 4.13 2 -8 0 2.19 2.03 -2 8 0 2.42 3.01 -2 8 0 0.04 3.67 1 -8 0 73.31 8.20 1 -8 0 65.84 6.06 1 -8 0 98.50 12.16 -1 8 0 78.46 8.65 -1 8 0 64.39 6.92 0 -8 0 37.54 7.87 0 -8 0 31.64 5.31 0 -8 0 33.78 5.71 0 8 0 25.00 4.74 0 8 0 35.28 5.42 -1 -8 0 116.82 7.83 -1 -8 0 106.45 8.93 -1 -8 0 108.20 10.74 1 8 0 130.61 8.42 1 8 0 115.73 8.23 -2 -8 0 30.24 4.31 -2 -8 0 31.57 6.47 -2 -8 0 23.95 6.50 2 8 0 43.04 5.85 2 8 0 25.77 4.92 -3 -8 0 -3.44 1.86 -3 -8 0 -3.21 3.44 -3 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-2 -3 -18 9.06 6.50 -3 -3 -18 1.79 5.41 -4 -3 -18 0.86 5.09 4 3 18 6.03 7.23 -5 -3 -18 -1.39 6.78 -5 -3 -18 -1.94 5.25 5 3 18 7.46 7.57 -6 -3 -18 3.99 5.30 -6 -3 -18 3.90 7.52 6 3 18 -3.08 6.38 6 3 18 31.31 12.42 -7 -3 -18 13.02 7.01 7 3 18 -1.10 10.65 7 3 18 10.61 7.59 -8 -3 -18 7.26 5.86 8 3 18 6.33 7.98 8 3 18 24.92 12.29 -9 -3 -18 -1.65 5.00 9 3 18 3.70 11.35 9 3 18 12.88 8.94 -10 -3 -18 -7.39 4.07 10 3 18 5.64 13.85 10 3 18 9.54 8.48 -11 -3 -18 -1.30 4.96 11 3 18 1.62 7.98 11 3 18 -9.60 13.37 -12 -3 -18 1.90 5.78 12 3 18 13.57 9.61 12 3 18 36.10 15.61 -2 -4 -18 1.58 5.88 2 4 18 2.46 6.68 -3 -4 -18 -3.91 5.09 -4 -4 -18 -1.08 5.16 4 4 18 6.80 9.47 -5 -4 -18 -0.55 6.78 -5 -4 -18 -3.80 4.04 5 4 18 -2.94 6.42 5 4 18 -13.67 10.30 -6 -4 -18 -13.62 6.29 -6 -4 -18 2.22 5.71 6 4 18 -25.06 10.19 6 4 18 12.93 8.13 -7 -4 -18 -3.38 4.45 -7 -4 -18 -4.16 6.84 7 4 18 3.89 7.14 7 4 18 41.31 10.97 -8 -4 -18 -2.35 4.87 -8 -4 -18 -4.38 7.18 8 4 18 17.80 12.52 8 4 18 4.85 7.53 -9 -4 -18 19.66 7.26 -9 -4 -18 10.08 9.23 9 4 18 26.03 10.56 9 4 18 26.26 16.42 -10 -4 -18 16.04 10.01 -10 -4 -18 7.47 5.89 10 4 18 10.04 8.78 10 4 18 -1.50 11.75 -11 -4 -18 59.67 15.08 -11 -4 -18 27.89 8.36 11 4 18 71.62 19.83 11 4 18 65.89 14.97 -12 -4 -18 5.13 6.13 -12 -4 -18 -3.93 9.01 12 4 18 25.91 15.78 12 4 18 28.40 11.44 -1 -5 -18 4.91 6.26 1 5 18 -3.82 6.33 -2 -5 -18 59.20 11.21 2 5 18 73.95 18.24 2 5 18 58.29 11.36 -3 -5 -18 49.96 10.31 3 5 18 89.13 18.01 3 5 18 62.18 11.14 -4 -5 -18 23.40 7.73 4 5 18 63.94 14.40 -5 -5 -18 6.22 6.16 -5 -5 -18 4.62 13.08 5 5 18 0.60 7.08 5 5 18 25.27 9.91 -6 -5 -18 9.49 6.70 -6 -5 -18 21.92 10.01 6 5 18 19.03 9.64 6 5 18 18.11 12.52 -7 -5 -18 3.42 7.53 -7 -5 -18 -4.82 3.75 7 5 18 -11.89 10.76 7 5 18 11.77 8.14 -8 -5 -18 6.85 5.81 -8 -5 -18 13.78 9.17 8 5 18 -9.79 11.82 8 5 18 19.80 9.32 -9 -5 -18 -0.99 8.33 -9 -5 -18 -4.96 4.64 9 5 18 -19.20 12.62 9 5 18 8.40 8.20 -10 -5 -18 10.42 6.50 -10 -5 -18 1.34 8.17 10 5 18 1.80 12.54 10 5 18 14.97 9.04 -11 -5 -18 -0.72 5.13 -11 -5 -18 -2.75 7.96 11 5 18 20.93 14.77 11 5 18 9.26 8.07 -12 -5 -18 2.31 6.35 -12 -5 -18 -11.22 7.42 12 5 18 -0.05 7.33 12 5 18 -1.35 15.79 -2 -6 -18 15.91 7.35 2 6 18 17.13 8.66 -3 -6 -18 23.15 8.66 3 6 18 41.50 14.40 3 6 18 32.26 9.27 -4 -6 -18 6.73 6.95 4 6 18 6.98 11.07 4 6 18 6.69 6.78 -5 -6 -18 -2.92 5.21 5 6 18 -1.39 7.93 5 6 18 -0.77 8.31 5 6 18 3.53 11.36 -6 -6 -18 2.59 7.51 -6 -6 -18 9.59 6.16 6 6 18 -23.61 10.91 6 6 18 9.59 7.39 -7 -6 -18 1.37 5.24 -7 -6 -18 -1.69 6.44 7 6 18 -4.99 9.61 7 6 18 0.69 7.47 -8 -6 -18 41.38 12.32 -8 -6 -18 27.21 8.81 8 6 18 30.88 10.31 8 6 18 70.17 17.15 -9 -6 -18 44.90 10.20 -9 -6 -18 52.40 13.08 9 6 18 76.63 19.78 9 6 18 60.33 13.77 -10 -6 -18 3.41 5.34 -10 -6 -18 -6.14 7.62 10 6 18 10.41 9.29 10 6 18 21.03 14.95 -11 -6 -18 -8.61 7.12 -11 -6 -18 -1.50 5.51 11 6 18 3.56 8.01 11 6 18 -19.05 11.88 -12 -6 -18 35.64 12.43 -12 -6 -18 54.37 10.77 12 6 18 78.23 22.07 12 6 18 56.54 14.07 -3 -7 -18 35.52 10.31 3 7 18 49.77 11.25 -4 -7 -18 3.93 6.16 4 7 18 8.65 10.94 4 7 18 -1.24 6.10 -5 -7 -18 71.83 12.65 5 7 18 69.39 11.66 5 7 18 113.37 20.66 -6 -7 -18 7.24 7.92 -6 -7 -18 8.08 6.49 6 7 18 6.76 10.23 6 7 18 4.51 6.82 -7 -7 -18 11.00 6.96 -7 -7 -18 5.42 7.21 7 7 18 4.03 10.26 7 7 18 -8.55 7.14 -8 -7 -18 0.15 5.19 -8 -7 -18 -2.45 7.48 8 7 18 0.40 11.49 8 7 18 8.89 8.64 -9 -7 -18 17.96 7.44 -9 -7 -18 6.77 8.49 9 7 18 13.62 8.78 9 7 18 5.34 11.60 -10 -7 -18 7.20 6.01 -10 -7 -18 -1.79 7.33 10 7 18 8.68 8.73 10 7 18 -18.59 12.46 -11 -7 -18 -2.78 8.27 -11 -7 -18 -2.06 5.64 11 7 18 2.71 11.78 11 7 18 1.91 7.93 -12 -7 -18 8.49 10.02 -12 -7 -18 13.00 7.24 -4 -8 -18 31.48 9.59 4 8 18 30.60 9.18 4 8 18 28.07 13.00 -5 -8 -18 -3.30 5.10 5 8 18 6.69 7.58 5 8 18 -16.54 7.86 -6 -8 -18 18.83 8.16 6 8 18 10.10 8.29 6 8 18 13.94 12.05 -7 -8 -18 14.83 7.92 -7 -8 -18 13.42 9.84 7 8 18 25.84 13.47 7 8 18 9.55 7.14 -8 -8 -18 10.44 9.03 -8 -8 -18 8.47 6.53 8 8 18 15.85 13.75 -9 -8 -18 10.20 6.55 -9 -8 -18 20.99 10.19 9 8 18 47.04 17.13 9 8 18 19.56 10.75 -10 -8 -18 -2.26 8.46 -10 -8 -18 -1.83 5.80 10 8 18 -7.38 8.04 10 8 18 14.11 14.17 -11 -8 -18 29.44 8.86 -11 -8 -18 28.31 11.98 11 8 18 15.78 10.81 11 8 18 77.12 19.73 -5 -9 -18 12.36 7.36 -6 -9 -18 -0.67 5.62 6 9 18 0.56 6.97 6 9 18 0.03 10.63 -7 -9 -18 10.41 7.29 -7 -9 -18 1.07 8.55 7 9 18 -7.55 6.57 7 9 18 19.23 11.57 -8 -9 -18 9.96 8.76 -8 -9 -18 0.28 6.14 8 9 18 0.96 6.78 8 9 18 6.80 12.38 -9 -9 -18 14.03 10.20 -9 -9 -18 10.95 6.86 9 9 18 7.69 11.67 -10 -9 -18 7.31 10.04 -10 -9 -18 9.26 6.04 10 9 18 10.36 12.96 -3 3 -19 26.89 8.59 3 -3 19 14.98 10.50 -4 3 -19 -1.21 5.71 4 -3 19 9.11 8.76 4 -3 19 -5.15 7.54 -5 3 -19 1.77 5.70 5 -3 19 14.22 8.91 5 -3 19 15.78 10.25 -6 3 -19 0.68 6.07 -2 2 -19 13.52 7.13 2 -2 19 4.48 8.54 -3 2 -19 8.56 6.74 3 -2 19 9.44 8.74 -4 2 -19 11.74 7.27 4 -2 19 -0.90 8.03 4 -2 19 13.56 7.98 -5 2 -19 -4.64 6.13 5 -2 19 -1.03 6.67 5 -2 19 0.81 7.29 -6 2 -19 18.64 7.09 6 -2 19 19.44 9.77 6 -2 19 46.61 10.30 -7 2 -19 2.70 5.53 7 -2 19 18.04 9.38 7 -2 19 15.02 8.98 -2 1 -19 -6.59 5.27 2 -1 19 -3.20 6.99 -3 1 -19 83.29 13.06 3 -1 19 103.47 16.10 -4 1 -19 2.46 5.93 4 -1 19 7.66 8.35 4 -1 19 4.89 7.31 -5 1 -19 21.02 8.16 5 -1 19 42.32 11.10 5 -1 19 37.10 9.90 -6 1 -19 -1.85 5.07 6 -1 19 17.50 8.93 6 -1 19 -3.89 6.64 -7 1 -19 10.16 6.72 7 -1 19 11.71 8.35 7 -1 19 15.26 8.94 -2 0 -19 2.03 6.67 2 0 19 4.76 7.47 -3 0 -19 -4.14 4.63 3 0 19 16.10 8.36 -4 0 -19 19.12 7.84 4 0 19 38.89 10.73 4 0 19 13.57 8.82 -5 0 -19 4.82 6.06 5 0 19 4.63 7.36 5 0 19 2.78 7.38 -6 0 -19 3.54 6.20 6 0 19 3.40 7.94 6 0 19 11.81 8.42 -7 0 -19 0.85 4.96 7 0 19 10.26 8.46 -8 0 -19 -0.56 5.50 8 0 19 12.24 9.65 -9 0 -19 15.91 7.80 9 0 19 9.87 9.08 -2 -1 -19 5.45 6.55 2 1 19 24.74 8.67 -3 -1 -19 6.97 6.69 3 1 19 15.10 7.76 -4 -1 -19 3.78 5.73 4 1 19 12.83 7.73 -5 -1 -19 0.80 5.46 5 1 19 -8.35 7.00 5 1 19 3.85 7.30 -6 -1 -19 -0.47 5.37 6 1 19 3.09 7.21 -7 -1 -19 -5.02 5.30 7 1 19 -1.71 6.68 -8 -1 -19 28.63 8.78 8 1 19 118.24 19.41 8 1 19 28.46 10.53 -9 -1 -19 7.31 5.93 9 1 19 8.76 9.18 9 1 19 -13.83 11.45 -2 -2 -19 12.45 7.18 2 2 19 24.84 9.27 -3 -2 -19 3.43 5.97 3 2 19 10.86 7.42 -4 -2 -19 1.50 5.84 -5 -2 -19 2.56 5.87 5 2 19 3.30 7.28 -6 -2 -19 5.49 6.30 6 2 19 -0.44 7.78 -7 -2 -19 -6.69 4.48 7 2 19 -13.84 6.32 -8 -2 -19 5.23 5.67 8 2 19 -18.25 12.97 8 2 19 4.88 7.92 -9 -2 -19 0.53 5.48 9 2 19 -3.32 7.58 9 2 19 13.54 11.93 -10 -2 -19 7.35 6.64 10 2 19 11.78 9.40 10 2 19 11.04 13.47 -2 -3 -19 7.81 6.74 -3 -3 -19 -3.09 5.41 -5 -3 -19 10.31 6.83 5 3 19 14.04 8.62 5 3 19 67.79 12.72 -6 -3 -19 4.25 6.16 -6 -3 -19 -3.01 7.33 6 3 19 13.32 8.63 6 3 19 19.03 11.71 -7 -3 -19 -3.91 6.79 -7 -3 -19 1.19 5.45 7 3 19 -10.62 12.09 7 3 19 -4.43 6.51 -8 -3 -19 2.90 5.77 8 3 19 13.04 8.61 8 3 19 19.87 12.58 -9 -3 -19 3.93 5.05 9 3 19 18.52 14.14 9 3 19 8.61 9.07 -10 -3 -19 5.54 6.16 10 3 19 3.80 8.67 10 3 19 11.66 15.54 -3 -4 -19 0.35 6.37 -4 -4 -19 14.22 7.95 4 4 19 18.79 12.99 -5 -4 -19 3.71 6.43 5 4 19 -4.65 12.70 -6 -4 -19 23.87 8.31 -6 -4 -19 41.54 12.34 6 4 19 44.70 16.79 6 4 19 30.30 10.21 -7 -4 -19 2.15 5.73 -7 -4 -19 -5.20 7.18 7 4 19 61.38 13.63 7 4 19 4.93 6.82 -8 -4 -19 3.78 5.92 -8 -4 -19 5.56 8.39 8 4 19 21.68 14.77 8 4 19 14.23 9.06 -9 -4 -19 21.91 10.44 -9 -4 -19 16.99 7.36 9 4 19 47.82 12.82 9 4 19 31.29 17.83 -10 -4 -19 6.38 6.09 -10 -4 -19 -4.62 8.34 10 4 19 -10.90 14.21 10 4 19 4.21 8.82 -4 -5 -19 0.54 6.92 4 5 19 18.67 10.02 -5 -5 -19 38.95 10.01 5 5 19 97.59 18.66 -6 -5 -19 22.24 8.24 -6 -5 -19 23.54 10.07 6 5 19 62.02 16.55 6 5 19 11.17 8.43 -7 -5 -19 10.92 8.97 -7 -5 -19 4.18 5.87 7 5 19 -3.68 13.06 7 5 19 15.87 9.45 -8 -5 -19 9.52 8.88 -8 -5 -19 1.96 5.27 8 5 19 3.58 14.35 8 5 19 12.49 8.48 -9 -5 -19 -1.99 8.12 -9 -5 -19 -0.96 5.34 9 5 19 9.01 8.16 9 5 19 -21.41 13.20 -10 -5 -19 -3.53 8.24 -10 -5 -19 -0.87 5.55 10 5 19 3.00 11.74 10 5 19 0.38 8.18 -4 -6 -19 34.53 10.35 -5 -6 -19 23.86 8.02 5 6 19 58.44 18.16 -6 -6 -19 55.91 11.79 6 6 19 57.76 12.94 6 6 19 68.59 19.62 -7 -6 -19 -1.52 5.71 -7 -6 -19 0.31 7.61 7 6 19 0.45 7.43 7 6 19 -18.28 11.72 -8 -6 -19 3.19 6.71 -8 -6 -19 -3.61 7.55 8 6 19 -1.53 10.89 8 6 19 6.65 9.04 -9 -6 -19 24.59 10.93 -9 -6 -19 35.11 9.31 9 6 19 21.75 10.60 9 6 19 38.64 17.30 -10 -6 -19 -4.27 4.95 -10 -6 -19 0.26 9.04 10 6 19 4.11 9.26 10 6 19 31.64 15.65 -6 -7 -19 -9.21 4.42 6 7 19 9.95 11.16 -7 -7 -19 17.74 7.57 -7 -7 -19 21.65 10.26 7 7 19 36.21 14.30 7 7 19 2.01 8.60 -8 -7 -19 1.71 9.09 -8 -7 -19 6.73 6.17 8 7 19 20.92 14.72 8 7 19 11.29 9.66 -9 -7 -19 -3.47 5.34 -9 -7 -19 -3.95 7.73 9 7 19 -6.50 11.70 9 7 19 -5.33 6.60 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6497 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71093 13.249 14.447 15.747 82.925 67.975 67.642 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 26017 ####################################################################### # # 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_mo_Esser_JW_581_0m_a _database_code_depnum_ccdc_archive 'CCDC 2036550' loop_ _audit_author_name _audit_author_address 'Mathias Hermann' ;University of Freiburg Germany ; _audit_update_record ; 2020-10-12 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method ; FinalCif V70 by Daniel Kratzert, Freiburg 2019, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C28 H32 B2 O6' _chemical_formula_moiety 'C28 H32 B2 O6' _chemical_formula_weight 486.15 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6190(7) _cell_length_b 11.0730(8) _cell_length_c 11.4420(9) _cell_angle_alpha 88.121(3) _cell_angle_beta 83.773(3) _cell_angle_gamma 83.522(3) _cell_volume 1328.63(17) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9907 _cell_measurement_theta_min 2.782 _cell_measurement_theta_max 30.527 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_recrystallization_method 'slow evaporation of a ethyl acetate solution' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.215 _exptl_crystal_F_000 516 _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.070 _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7236 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.974 _shelx_estimated_absorpt_T_max 0.994 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe ? _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.4 _diffrn_detector HPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 61908 _diffrn_reflns_av_unetI/netI 0.0171 _diffrn_reflns_av_R_equivalents 0.0315 _diffrn_reflns_theta_min 2.531 _diffrn_reflns_theta_max 30.508 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 0.987 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_point_group_measured_fraction_full 0.983 _reflns_number_total 8013 _reflns_number_gt 7342 _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 'Bruker BIS V6.2.14/2020-04-30' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; The two pinacolboron moieties are disordered, bond lenght and rigid-bond restraints are applied. ; _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^)+(0.0560P)^2^+0.4124P] 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_number_reflns 8013 _refine_ls_number_parameters 499 _refine_ls_number_restraints 301 _refine_ls_R_factor_all 0.0469 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1150 _refine_ls_wR_factor_gt 0.1119 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.447 _refine_diff_density_min -0.318 _refine_diff_density_rms 0.041 _refine_ls_extinction_method none _refine_ls_extinction_coef . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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_ _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 O1 O 0.45097(7) 0.71319(6) 1.01163(6) 0.02322(14) Uani 1 1 d . . . . . B1_1 B 0.2227(3) 1.1419(3) 0.8337(5) 0.0171(6) Uani 0.856(3) 1 d D . P A 1 O3_1 O 0.2023(3) 1.2577(3) 0.7894(2) 0.0286(5) Uani 0.856(3) 1 d D . P A 1 O4_1 O 0.1144(2) 1.0909(3) 0.8734(2) 0.0243(5) Uani 0.856(3) 1 d D . P A 1 C17_1 C 0.0643(2) 1.2846(2) 0.7860(2) 0.0255(4) Uani 0.856(3) 1 d D . P A 1 C18_1 C 0.00763(10) 1.18692(10) 0.87198(13) 0.0201(2) Uani 0.856(3) 1 d D . P A 1 C19_1 C 0.02251(15) 1.41486(13) 0.8197(3) 0.0538(6) Uani 0.856(3) 1 d D . P A 1 H19A_1 H 0.061435 1.469555 0.760826 0.081 Uiso 0.856(3) 1 calc R U P A 1 H19B_1 H 0.049462 1.429196 0.896809 0.081 Uiso 0.856(3) 1 calc R U P A 1 H19C_1 H -0.070516 1.430358 0.823201 0.081 Uiso 0.856(3) 1 calc R U P A 1 C20_1 C -0.02413(13) 1.22818(17) 0.99818(12) 0.0427(4) Uani 0.856(3) 1 d D . P A 1 H20A_1 H 0.047913 1.265288 1.022991 0.064 Uiso 0.856(3) 1 calc R U P A 1 H20B_1 H -0.040883 1.157953 1.049554 0.064 Uiso 0.856(3) 1 calc R U P A 1 H20C_1 H -0.099904 1.287902 1.003368 0.064 Uiso 0.856(3) 1 calc R U P A 1 C21_1 C 0.04442(17) 1.2634(2) 0.65837(13) 0.0579(6) Uani 0.856(3) 1 d D . P A 1 H21A_1 H 0.091173 1.319120 0.606509 0.087 Uiso 0.856(3) 1 calc R U P A 1 H21B_1 H -0.046622 1.278192 0.648629 0.087 Uiso 0.856(3) 1 calc R U P A 1 H21C_1 H 0.075954 1.179291 0.638085 0.087 Uiso 0.856(3) 1 calc R U P A 1 C22_1 C -0.10534(12) 1.13234(13) 0.83358(17) 0.0403(4) Uani 0.856(3) 1 d D . P A 1 H22A_1 H -0.177825 1.195376 0.832319 0.060 Uiso 0.856(3) 1 calc R U P A 1 H22B_1 H -0.128371 1.066974 0.888883 0.060 Uiso 0.856(3) 1 calc R U P A 1 H22C_1 H -0.082944 1.099338 0.754686 0.060 Uiso 0.856(3) 1 calc R U P A 1 B1_2 B 0.2257(19) 1.1444(19) 0.821(4) 0.0171(6) Uani 0.144(3) 1 d D . P A 2 O3_2 O 0.2019(18) 1.2676(17) 0.8177(13) 0.020(2) Uani 0.144(3) 1 d D . P A 2 O4_2 O 0.1156(13) 1.0926(14) 0.8430(13) 0.021(2) Uani 0.144(3) 1 d D . P A 2 C17_2 C 0.0697(17) 1.2987(13) 0.7930(11) 0.030(3) Uani 0.144(3) 1 d D . P A 2 C18_2 C 0.0085(6) 1.1771(6) 0.8138(7) 0.0246(13) Uani 0.144(3) 1 d D . P A 2 C19_2 C 0.0454(10) 1.3868(14) 0.8927(14) 0.067(4) Uani 0.144(3) 1 d D . P A 2 H19A_2 H 0.099048 1.453017 0.876312 0.100 Uiso 0.144(3) 1 calc R U P A 2 H19B_2 H 0.065821 1.344344 0.965963 0.100 Uiso 0.144(3) 1 calc R U P A 2 H19C_2 H -0.044532 1.420175 0.900777 0.100 Uiso 0.144(3) 1 calc R U P A 2 C20_2 C -0.1029(8) 1.1755(9) 0.9041(9) 0.044(2) Uani 0.144(3) 1 d D . P A 2 H20A_2 H -0.177342 1.222730 0.875066 0.066 Uiso 0.144(3) 1 calc R U P A 2 H20B_2 H -0.083831 1.211358 0.976499 0.066 Uiso 0.144(3) 1 calc R U P A 2 H20C_2 H -0.121138 1.091444 0.920444 0.066 Uiso 0.144(3) 1 calc R U P A 2 C21_2 C 0.0444(11) 1.3603(15) 0.6764(10) 0.067(4) Uani 0.144(3) 1 d D . P A 2 H21A_2 H 0.070162 1.442655 0.674310 0.100 Uiso 0.144(3) 1 calc R U P A 2 H21B_2 H -0.046766 1.364704 0.667315 0.100 Uiso 0.144(3) 1 calc R U P A 2 H21C_2 H 0.093282 1.313491 0.612164 0.100 Uiso 0.144(3) 1 calc R U P A 2 C22_2 C -0.0234(9) 1.1244(9) 0.6987(8) 0.042(2) Uani 0.144(3) 1 d D . P A 2 H22A_2 H -0.098045 1.172974 0.671411 0.063 Uiso 0.144(3) 1 calc R U P A 2 H22B_2 H -0.042004 1.040151 0.712938 0.063 Uiso 0.144(3) 1 calc R U P A 2 H22C_2 H 0.049436 1.126618 0.638549 0.063 Uiso 0.144(3) 1 calc R U P A 2 B2_4 B 0.723(3) 0.382(2) 0.5477(15) 0.024(3) Uani 0.220(2) 1 d D . P B 1 O5_4 O 0.7772(8) 0.3955(10) 0.4354(10) 0.0247(15) Uani 0.220(2) 1 d D . P B 1 O6_4 O 0.6956(19) 0.2664(15) 0.5632(14) 0.032(3) Uani 0.220(2) 1 d D . P B 1 C23_4 C 0.7391(11) 0.2998(11) 0.3617(10) 0.027(2) Uani 0.220(2) 1 d D . P B 1 C24_4 C 0.7192(8) 0.1950(9) 0.4538(9) 0.034(2) Uani 0.220(2) 1 d D . P B 1 C25_4 C 0.8436(6) 0.2722(5) 0.2620(4) 0.0385(13) Uani 0.220(2) 1 d D . P B 1 H25A_4 H 0.828347 0.199115 0.221938 0.058 Uiso 0.220(2) 1 calc R U P B 1 H25B_4 H 0.926265 0.258518 0.293613 0.058 Uiso 0.220(2) 1 calc R U P B 1 H25C_4 H 0.843650 0.341013 0.205911 0.058 Uiso 0.220(2) 1 calc R U P B 1 C26_4 C 0.8427(7) 0.1102(5) 0.4640(5) 0.0461(17) Uani 0.220(2) 1 d D . P B 1 H26A_4 H 0.867950 0.067825 0.389862 0.069 Uiso 0.220(2) 1 calc R U P B 1 H26B_4 H 0.828391 0.050549 0.527872 0.069 Uiso 0.220(2) 1 calc R U P B 1 H26C_4 H 0.910464 0.158210 0.480830 0.069 Uiso 0.220(2) 1 calc R U P B 1 C27_4 C 0.6181(7) 0.3577(7) 0.3126(7) 0.058(2) Uani 0.220(2) 1 d D . P B 1 H27A_4 H 0.636784 0.430210 0.265442 0.087 Uiso 0.220(2) 1 calc R U P B 1 H27B_4 H 0.552883 0.380651 0.377717 0.087 Uiso 0.220(2) 1 calc R U P B 1 H27C_4 H 0.586955 0.299279 0.263187 0.087 Uiso 0.220(2) 1 calc R U P B 1 C28_4 C 0.6085(8) 0.1248(8) 0.4350(6) 0.058(2) Uani 0.220(2) 1 d D . P B 1 H28A_4 H 0.528709 0.179000 0.445227 0.087 Uiso 0.220(2) 1 calc R U P B 1 H28B_4 H 0.604733 0.057270 0.492388 0.087 Uiso 0.220(2) 1 calc R U P B 1 H28C_4 H 0.620608 0.092704 0.355268 0.087 Uiso 0.220(2) 1 calc R U P B 1 B2_5 B 0.7163(9) 0.3716(5) 0.5472(4) 0.0179(7) Uani 0.780(2) 1 d D . P B 2 O5_5 O 0.7429(2) 0.4081(3) 0.4316(3) 0.0213(4) Uani 0.780(2) 1 d D . P B 2 O6_5 O 0.6900(4) 0.2540(3) 0.5638(3) 0.0194(4) Uani 0.780(2) 1 d D . P B 2 C23_5 C 0.7565(3) 0.2981(3) 0.3622(2) 0.0195(4) Uani 0.780(2) 1 d D . P B 2 C24_5 C 0.6837(3) 0.2072(2) 0.4462(2) 0.0228(4) Uani 0.780(2) 1 d D . P B 2 C25_5 C 0.89833(13) 0.25780(14) 0.33880(12) 0.0310(3) Uani 0.780(2) 1 d D . P B 2 H25A_5 H 0.911615 0.185253 0.290250 0.046 Uiso 0.780(2) 1 calc R U P B 2 H25B_5 H 0.933855 0.238868 0.413659 0.046 Uiso 0.780(2) 1 calc R U P B 2 H25C_5 H 0.941015 0.323267 0.297407 0.046 Uiso 0.780(2) 1 calc R U P B 2 C26_5 C 0.74275(19) 0.07653(12) 0.44349(13) 0.0378(4) Uani 0.780(2) 1 d D . P B 2 H26A_5 H 0.748407 0.046617 0.363214 0.057 Uiso 0.780(2) 1 calc R U P B 2 H26B_5 H 0.689795 0.026774 0.496398 0.057 Uiso 0.780(2) 1 calc R U P B 2 H26C_5 H 0.828351 0.071417 0.469086 0.057 Uiso 0.780(2) 1 calc R U P B 2 C27_5 C 0.69893(14) 0.33004(12) 0.24747(11) 0.0275(3) Uani 0.780(2) 1 d D . P B 2 H27A_5 H 0.748195 0.388503 0.201823 0.041 Uiso 0.780(2) 1 calc R U P B 2 H27B_5 H 0.610467 0.365985 0.264704 0.041 Uiso 0.780(2) 1 calc R U P B 2 H27C_5 H 0.701070 0.256216 0.202019 0.041 Uiso 0.780(2) 1 calc R U P B 2 C28_5 C 0.54167(15) 0.21418(17) 0.43183(13) 0.0365(4) Uani 0.780(2) 1 d D . P B 2 H28A_5 H 0.504069 0.299143 0.435553 0.055 Uiso 0.780(2) 1 calc R U P B 2 H28B_5 H 0.499292 0.166692 0.495065 0.055 Uiso 0.780(2) 1 calc R U P B 2 H28C_5 H 0.530543 0.181173 0.355644 0.055 Uiso 0.780(2) 1 calc R U P B 2 C1 C 0.52256(8) 0.77358(7) 0.95108(7) 0.01668(15) Uani 1 1 d . . . . . O2 O 0.81002(7) 0.84737(6) 0.63553(7) 0.02995(17) Uani 1 1 d . . . . . C2 C 0.48968(8) 0.89270(7) 0.89405(7) 0.01531(14) Uani 1 1 d . . . . . C3 C 0.36985(8) 0.95866(7) 0.89549(7) 0.01631(15) Uani 1 1 d . . . . . H3 H 0.297374 0.928276 0.937311 0.020 Uiso 1 1 calc R U . . . C4 C 0.35761(8) 1.07023(7) 0.83456(7) 0.01643(15) Uani 1 1 d D . . . . C5 C 0.46796(8) 1.11227(7) 0.77374(7) 0.01712(15) Uani 1 1 d . . . . . H5 H 0.460186 1.188477 0.733043 0.021 Uiso 1 1 calc R U . . . C6 C 0.58790(8) 1.04576(7) 0.77138(7) 0.01684(15) Uani 1 1 d . . . . . H6 H 0.660712 1.075296 0.729308 0.020 Uiso 1 1 calc R U . . . C7 C 0.59779(8) 0.93447(7) 0.83270(7) 0.01521(14) Uani 1 1 d . . . . . C8 C 0.71445(8) 0.84316(7) 0.84045(8) 0.01747(15) Uani 1 1 d . . . . . H8 H 0.783367 0.878939 0.876126 0.021 Uiso 1 1 calc R U . . . C9 C 0.76185(8) 0.79072(8) 0.71794(8) 0.01984(16) Uani 1 1 d . . . . . C10 C 0.73401(8) 0.66238(7) 0.72098(8) 0.01788(15) Uani 1 1 d . . . . . C11 C 0.74856(9) 0.58100(8) 0.62861(8) 0.02035(16) Uani 1 1 d . . . . . H11 H 0.784090 0.604233 0.552521 0.024 Uiso 1 1 calc R U . . . C12 C 0.71012(8) 0.46468(8) 0.64957(7) 0.01898(16) Uani 1 1 d . . . . . C13 C 0.65997(8) 0.43290(7) 0.76449(8) 0.01843(16) Uani 1 1 d . . . . . H13 H 0.634900 0.353649 0.779174 0.022 Uiso 1 1 calc R U . . . C14 C 0.64597(8) 0.51381(7) 0.85721(7) 0.01807(15) Uani 1 1 d . . . . . H14 H 0.612711 0.490445 0.934024 0.022 Uiso 1 1 calc R U . . . C15 C 0.68231(8) 0.62995(7) 0.83359(7) 0.01632(15) Uani 1 1 d . . . . . C16 C 0.66552(8) 0.73608(7) 0.91626(7) 0.01718(15) Uani 1 1 d . . . . . H16 H 0.713311 0.717996 0.986570 0.021 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 O1 0.0300(3) 0.0177(3) 0.0209(3) 0.0004(2) 0.0036(2) -0.0044(2) B1_1 0.0173(4) 0.0173(4) 0.0167(18) -0.0019(5) -0.0017(5) -0.0016(3) O3_1 0.0148(5) 0.0214(8) 0.0491(16) 0.0095(9) -0.0040(9) -0.0022(5) O4_1 0.0164(4) 0.0203(5) 0.0342(12) 0.0054(7) 0.0022(6) 0.0001(3) C17_1 0.0135(8) 0.0244(7) 0.0369(10) 0.0090(6) -0.0019(6) 0.0018(6) C18_1 0.0151(4) 0.0197(5) 0.0247(6) 0.0018(4) -0.0012(4) -0.0001(3) C19_1 0.0251(7) 0.0197(6) 0.1168(18) 0.0098(8) -0.0147(9) -0.0004(5) C20_1 0.0281(6) 0.0693(10) 0.0247(6) -0.0023(6) 0.0028(5) 0.0156(6) C21_1 0.0369(8) 0.1012(17) 0.0270(7) 0.0207(8) 0.0006(5) 0.0193(9) C22_1 0.0204(5) 0.0305(6) 0.0717(11) -0.0102(7) -0.0067(6) -0.0055(5) B1_2 0.0173(4) 0.0173(4) 0.0167(18) -0.0019(5) -0.0017(5) -0.0016(3) O3_2 0.020(3) 0.017(2) 0.022(5) -0.001(3) 0.000(3) -0.003(2) O4_2 0.020(2) 0.008(2) 0.035(7) 0.006(4) -0.007(3) -0.0012(18) C17_2 0.035(7) 0.033(5) 0.023(4) 0.006(3) -0.002(4) -0.012(4) C18_2 0.023(3) 0.023(3) 0.027(3) 0.009(2) -0.008(2) 0.005(2) C19_2 0.025(4) 0.084(8) 0.093(7) -0.061(8) -0.002(5) -0.001(5) C20_2 0.035(4) 0.042(5) 0.055(5) 0.012(4) 0.003(3) -0.010(3) C21_2 0.052(6) 0.101(10) 0.059(5) 0.053(6) -0.030(5) -0.050(6) C22_2 0.043(5) 0.043(4) 0.044(4) -0.005(3) -0.018(3) -0.006(3) B2_4 0.023(5) 0.017(4) 0.032(3) 0.003(3) -0.003(4) -0.005(3) O5_4 0.036(4) 0.019(2) 0.0201(19) -0.0036(15) -0.004(3) -0.002(3) O6_4 0.052(6) 0.027(4) 0.020(3) -0.007(2) -0.004(3) -0.017(3) C23_4 0.023(4) 0.026(4) 0.034(3) -0.014(2) -0.002(2) 0.000(2) C24_4 0.048(6) 0.037(3) 0.021(3) -0.010(2) -0.003(3) -0.018(4) C25_4 0.063(4) 0.033(2) 0.020(2) -0.0052(18) 0.004(2) -0.016(2) C26_4 0.083(5) 0.025(2) 0.026(2) -0.0017(19) -0.002(3) 0.011(3) C27_4 0.058(4) 0.061(4) 0.060(4) -0.013(3) -0.038(4) 0.006(3) C28_4 0.074(5) 0.073(5) 0.034(3) -0.022(3) 0.013(3) -0.049(4) B2_5 0.0234(17) 0.0154(12) 0.0153(8) -0.0047(8) -0.0029(8) -0.0022(10) O5_5 0.0295(10) 0.0175(7) 0.0171(5) -0.0035(4) -0.0019(7) -0.0028(7) O6_5 0.0299(10) 0.0141(7) 0.0154(7) -0.0033(5) -0.0031(6) -0.0058(7) C23_5 0.0258(10) 0.0196(9) 0.0141(7) -0.0030(6) -0.0050(6) -0.0032(7) C24_5 0.0345(12) 0.0201(6) 0.0154(6) -0.0034(5) -0.0059(7) -0.0066(7) C25_5 0.0255(6) 0.0375(7) 0.0287(6) -0.0091(5) 0.0000(5) 0.0015(5) C26_5 0.0710(11) 0.0192(6) 0.0244(6) -0.0057(5) -0.0095(6) -0.0041(6) C27_5 0.0363(7) 0.0293(6) 0.0180(5) -0.0011(4) -0.0073(5) -0.0042(5) C28_5 0.0344(7) 0.0531(10) 0.0265(6) -0.0045(6) -0.0054(5) -0.0209(7) C1 0.0220(4) 0.0142(3) 0.0141(3) -0.0037(3) -0.0018(3) -0.0023(3) O2 0.0327(4) 0.0188(3) 0.0350(4) -0.0001(3) 0.0129(3) -0.0041(3) C2 0.0188(3) 0.0133(3) 0.0141(3) -0.0025(3) -0.0015(3) -0.0027(3) C3 0.0172(3) 0.0161(3) 0.0157(3) -0.0038(3) 0.0000(3) -0.0033(3) C4 0.0172(3) 0.0160(3) 0.0163(3) -0.0035(3) -0.0021(3) -0.0017(3) C5 0.0191(4) 0.0150(3) 0.0176(3) -0.0011(3) -0.0026(3) -0.0026(3) C6 0.0169(3) 0.0155(3) 0.0186(3) -0.0020(3) -0.0011(3) -0.0040(3) C7 0.0160(3) 0.0139(3) 0.0163(3) -0.0039(3) -0.0025(3) -0.0024(3) C8 0.0165(3) 0.0134(3) 0.0230(4) -0.0023(3) -0.0033(3) -0.0022(3) C9 0.0173(4) 0.0150(3) 0.0262(4) -0.0020(3) 0.0016(3) -0.0009(3) C10 0.0187(4) 0.0138(3) 0.0206(4) -0.0015(3) 0.0000(3) -0.0014(3) C11 0.0241(4) 0.0171(4) 0.0187(4) -0.0019(3) 0.0019(3) -0.0010(3) C12 0.0224(4) 0.0162(4) 0.0182(4) -0.0029(3) -0.0017(3) -0.0009(3) C13 0.0218(4) 0.0139(3) 0.0196(4) -0.0019(3) -0.0020(3) -0.0017(3) C14 0.0224(4) 0.0147(3) 0.0170(3) -0.0009(3) -0.0020(3) -0.0013(3) C15 0.0172(3) 0.0143(3) 0.0176(3) -0.0023(3) -0.0036(3) -0.0002(3) C16 0.0205(4) 0.0137(3) 0.0179(3) -0.0025(3) -0.0046(3) -0.0012(3) 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 O1 C1 1.2145(11) . ? B1_1 O4_1 1.366(3) . ? B1_1 O3_1 1.366(3) . ? B1_1 C4 1.558(3) . ? O3_1 C17_1 1.467(3) . ? O4_1 C18_1 1.465(3) . ? C17_1 C19_1 1.510(3) . ? C17_1 C21_1 1.528(3) . ? C17_1 C18_1 1.565(2) . ? C18_1 C22_1 1.5142(18) . ? C18_1 C20_1 1.5201(19) . ? C19_1 H19A_1 0.9800 . ? C19_1 H19B_1 0.9800 . ? C19_1 H19C_1 0.9800 . ? C20_1 H20A_1 0.9800 . ? C20_1 H20B_1 0.9800 . ? C20_1 H20C_1 0.9800 . ? C21_1 H21A_1 0.9800 . ? C21_1 H21B_1 0.9800 . ? C21_1 H21C_1 0.9800 . ? C22_1 H22A_1 0.9800 . ? C22_1 H22B_1 0.9800 . ? C22_1 H22C_1 0.9800 . ? B1_2 O4_2 1.356(14) . ? B1_2 O3_2 1.359(15) . ? B1_2 C4 1.56(2) . ? O3_2 C17_2 1.463(15) . ? O4_2 C18_2 1.450(12) . ? C17_2 C19_2 1.508(13) . ? C17_2 C21_2 1.514(12) . ? C17_2 C18_2 1.560(13) . ? C18_2 C20_2 1.486(9) . ? C18_2 C22_2 1.543(10) . ? C19_2 H19A_2 0.9800 . ? C19_2 H19B_2 0.9800 . ? C19_2 H19C_2 0.9800 . ? C20_2 H20A_2 0.9800 . ? C20_2 H20B_2 0.9800 . ? C20_2 H20C_2 0.9800 . ? C21_2 H21A_2 0.9800 . ? C21_2 H21B_2 0.9800 . ? C21_2 H21C_2 0.9800 . ? C22_2 H22A_2 0.9800 . ? C22_2 H22B_2 0.9800 . ? C22_2 H22C_2 0.9800 . ? B2_4 O6_4 1.347(13) . ? B2_4 O5_4 1.361(14) . ? B2_4 C12 1.490(16) . ? O5_4 C23_4 1.492(13) . ? O6_4 C24_4 1.486(13) . ? C23_4 C25_4 1.516(11) . ? C23_4 C27_4 1.524(12) . ? C23_4 C24_4 1.559(13) . ? C24_4 C28_4 1.518(10) . ? C24_4 C26_4 1.538(10) . ? C25_4 H25A_4 0.9800 . ? C25_4 H25B_4 0.9800 . ? C25_4 H25C_4 0.9800 . ? C26_4 H26A_4 0.9800 . ? C26_4 H26B_4 0.9800 . ? C26_4 H26C_4 0.9800 . ? C27_4 H27A_4 0.9800 . ? C27_4 H27B_4 0.9800 . ? C27_4 H27C_4 0.9800 . ? C28_4 H28A_4 0.9800 . ? C28_4 H28B_4 0.9800 . ? C28_4 H28C_4 0.9800 . ? B2_5 O6_5 1.365(3) . ? B2_5 O5_5 1.379(4) . ? B2_5 C12 1.577(4) . ? O5_5 C23_5 1.461(4) . ? O6_5 C24_5 1.469(4) . ? C23_5 C25_5 1.519(4) . ? C23_5 C27_5 1.522(3) . ? C23_5 C24_5 1.577(3) . ? C24_5 C26_5 1.511(3) . ? C24_5 C28_5 1.528(3) . ? C25_5 H25A_5 0.9800 . ? C25_5 H25B_5 0.9800 . ? C25_5 H25C_5 0.9800 . ? C26_5 H26A_5 0.9800 . ? C26_5 H26B_5 0.9800 . ? C26_5 H26C_5 0.9800 . ? C27_5 H27A_5 0.9800 . ? C27_5 H27B_5 0.9800 . ? C27_5 H27C_5 0.9800 . ? C28_5 H28A_5 0.9800 . ? C28_5 H28B_5 0.9800 . ? C28_5 H28C_5 0.9800 . ? C1 C2 1.4753(11) . ? C1 C16 1.5404(12) . ? O2 C9 1.2137(11) . ? C2 C3 1.3927(11) . ? C2 C7 1.3959(11) . ? C3 C4 1.3986(11) . ? C3 H3 0.9500 . ? C4 C5 1.4139(11) . ? C5 C6 1.3955(11) . ? C5 H5 0.9500 . ? C6 C7 1.3971(11) . ? C6 H6 0.9500 . ? C7 C8 1.5167(11) . ? C8 C9 1.5458(12) . ? C8 C16 1.5499(12) . ? C8 H8 1.0000 . ? C9 C10 1.4825(12) . ? C10 C11 1.3958(12) . ? C10 C15 1.3969(12) . ? C11 C12 1.4001(12) . ? C11 H11 0.9500 . ? C12 C13 1.4129(12) . ? C13 C14 1.3959(11) . ? C13 H13 0.9500 . ? C14 C15 1.3936(11) . ? C14 H14 0.9500 . ? C15 C16 1.5154(11) . ? C16 H16 1.0000 . ? 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 O4_1 B1_1 O3_1 114.6(3) . . ? O4_1 B1_1 C4 121.9(2) . . ? O3_1 B1_1 C4 123.4(3) . . ? B1_1 O3_1 C17_1 106.7(3) . . ? B1_1 O4_1 C18_1 107.2(2) . . ? O3_1 C17_1 C19_1 109.93(19) . . ? O3_1 C17_1 C21_1 104.12(19) . . ? C19_1 C17_1 C21_1 111.36(19) . . ? O3_1 C17_1 C18_1 103.56(19) . . ? C19_1 C17_1 C18_1 114.99(18) . . ? C21_1 C17_1 C18_1 112.01(18) . . ? O4_1 C18_1 C22_1 108.36(15) . . ? O4_1 C18_1 C20_1 106.13(14) . . ? C22_1 C18_1 C20_1 109.07(12) . . ? O4_1 C18_1 C17_1 102.67(15) . . ? C22_1 C18_1 C17_1 115.72(15) . . ? C20_1 C18_1 C17_1 114.12(14) . . ? C17_1 C19_1 H19A_1 109.5 . . ? C17_1 C19_1 H19B_1 109.5 . . ? H19A_1 C19_1 H19B_1 109.5 . . ? C17_1 C19_1 H19C_1 109.5 . . ? H19A_1 C19_1 H19C_1 109.5 . . ? H19B_1 C19_1 H19C_1 109.5 . . ? C18_1 C20_1 H20A_1 109.5 . . ? C18_1 C20_1 H20B_1 109.5 . . ? H20A_1 C20_1 H20B_1 109.5 . . ? C18_1 C20_1 H20C_1 109.5 . . ? H20A_1 C20_1 H20C_1 109.5 . . ? H20B_1 C20_1 H20C_1 109.5 . . ? C17_1 C21_1 H21A_1 109.5 . . ? C17_1 C21_1 H21B_1 109.5 . . ? H21A_1 C21_1 H21B_1 109.5 . . ? C17_1 C21_1 H21C_1 109.5 . . ? H21A_1 C21_1 H21C_1 109.5 . . ? H21B_1 C21_1 H21C_1 109.5 . . ? C18_1 C22_1 H22A_1 109.5 . . ? C18_1 C22_1 H22B_1 109.5 . . ? H22A_1 C22_1 H22B_1 109.5 . . ? C18_1 C22_1 H22C_1 109.5 . . ? H22A_1 C22_1 H22C_1 109.5 . . ? H22B_1 C22_1 H22C_1 109.5 . . ? O4_2 B1_2 O3_2 110.7(18) . . ? O4_2 B1_2 C4 121.3(15) . . ? O3_2 B1_2 C4 125.8(17) . . ? B1_2 O3_2 C17_2 107.8(16) . . ? B1_2 O4_2 C18_2 110.4(13) . . ? O3_2 C17_2 C19_2 91.2(10) . . ? O3_2 C17_2 C21_2 118.6(13) . . ? C19_2 C17_2 C21_2 111.8(13) . . ? O3_2 C17_2 C18_2 104.4(13) . . ? C19_2 C17_2 C18_2 116.1(11) . . ? C21_2 C17_2 C18_2 112.9(10) . . ? O4_2 C18_2 C20_2 112.0(8) . . ? O4_2 C18_2 C22_2 101.8(9) . . ? C20_2 C18_2 C22_2 109.4(7) . . ? O4_2 C18_2 C17_2 102.2(10) . . ? C20_2 C18_2 C17_2 117.5(9) . . ? C22_2 C18_2 C17_2 112.6(7) . . ? C17_2 C19_2 H19A_2 109.5 . . ? C17_2 C19_2 H19B_2 109.5 . . ? H19A_2 C19_2 H19B_2 109.5 . . ? C17_2 C19_2 H19C_2 109.5 . . ? H19A_2 C19_2 H19C_2 109.5 . . ? H19B_2 C19_2 H19C_2 109.5 . . ? C18_2 C20_2 H20A_2 109.5 . . ? C18_2 C20_2 H20B_2 109.5 . . ? H20A_2 C20_2 H20B_2 109.5 . . ? C18_2 C20_2 H20C_2 109.5 . . ? H20A_2 C20_2 H20C_2 109.5 . . ? H20B_2 C20_2 H20C_2 109.5 . . ? C17_2 C21_2 H21A_2 109.5 . . ? C17_2 C21_2 H21B_2 109.5 . . ? H21A_2 C21_2 H21B_2 109.5 . . ? C17_2 C21_2 H21C_2 109.5 . . ? H21A_2 C21_2 H21C_2 109.5 . . ? H21B_2 C21_2 H21C_2 109.5 . . ? C18_2 C22_2 H22A_2 109.5 . . ? C18_2 C22_2 H22B_2 109.5 . . ? H22A_2 C22_2 H22B_2 109.5 . . ? C18_2 C22_2 H22C_2 109.5 . . ? H22A_2 C22_2 H22C_2 109.5 . . ? H22B_2 C22_2 H22C_2 109.5 . . ? O6_4 B2_4 O5_4 108.0(14) . . ? O6_4 B2_4 C12 120.5(13) . . ? O5_4 B2_4 C12 130.8(14) . . ? B2_4 O5_4 C23_4 109.1(12) . . ? B2_4 O6_4 C24_4 113.6(13) . . ? O5_4 C23_4 C25_4 108.5(9) . . ? O5_4 C23_4 C27_4 104.9(8) . . ? C25_4 C23_4 C27_4 109.8(8) . . ? O5_4 C23_4 C24_4 101.7(9) . . ? C25_4 C23_4 C24_4 115.9(9) . . ? C27_4 C23_4 C24_4 114.9(9) . . ? O6_4 C24_4 C28_4 112.5(10) . . ? O6_4 C24_4 C26_4 106.3(9) . . ? C28_4 C24_4 C26_4 111.8(8) . . ? O6_4 C24_4 C23_4 99.7(10) . . ? C28_4 C24_4 C23_4 113.7(8) . . ? C26_4 C24_4 C23_4 112.0(8) . . ? C23_4 C25_4 H25A_4 109.5 . . ? C23_4 C25_4 H25B_4 109.5 . . ? H25A_4 C25_4 H25B_4 109.5 . . ? C23_4 C25_4 H25C_4 109.5 . . ? H25A_4 C25_4 H25C_4 109.5 . . ? H25B_4 C25_4 H25C_4 109.5 . . ? C24_4 C26_4 H26A_4 109.5 . . ? C24_4 C26_4 H26B_4 109.5 . . ? H26A_4 C26_4 H26B_4 109.5 . . ? C24_4 C26_4 H26C_4 109.5 . . ? H26A_4 C26_4 H26C_4 109.5 . . ? H26B_4 C26_4 H26C_4 109.5 . . ? C23_4 C27_4 H27A_4 109.5 . . ? C23_4 C27_4 H27B_4 109.5 . . ? H27A_4 C27_4 H27B_4 109.5 . . ? C23_4 C27_4 H27C_4 109.5 . . ? H27A_4 C27_4 H27C_4 109.5 . . ? H27B_4 C27_4 H27C_4 109.5 . . ? C24_4 C28_4 H28A_4 109.5 . . ? C24_4 C28_4 H28B_4 109.5 . . ? H28A_4 C28_4 H28B_4 109.5 . . ? C24_4 C28_4 H28C_4 109.5 . . ? H28A_4 C28_4 H28C_4 109.5 . . ? H28B_4 C28_4 H28C_4 109.5 . . ? O6_5 B2_5 O5_5 115.3(3) . . ? O6_5 B2_5 C12 124.0(3) . . ? O5_5 B2_5 C12 120.6(4) . . ? B2_5 O5_5 C23_5 106.3(3) . . ? B2_5 O6_5 C24_5 106.1(3) . . ? O5_5 C23_5 C25_5 107.0(2) . . ? O5_5 C23_5 C27_5 108.0(2) . . ? C25_5 C23_5 C27_5 110.7(2) . . ? O5_5 C23_5 C24_5 102.8(2) . . ? C25_5 C23_5 C24_5 112.9(2) . . ? C27_5 C23_5 C24_5 114.8(2) . . ? O6_5 C24_5 C26_5 108.3(2) . . ? O6_5 C24_5 C28_5 105.3(3) . . ? C26_5 C24_5 C28_5 110.24(19) . . ? O6_5 C24_5 C23_5 103.3(2) . . ? C26_5 C24_5 C23_5 115.3(2) . . ? C28_5 C24_5 C23_5 113.5(2) . . ? C23_5 C25_5 H25A_5 109.5 . . ? C23_5 C25_5 H25B_5 109.5 . . ? H25A_5 C25_5 H25B_5 109.5 . . ? C23_5 C25_5 H25C_5 109.5 . . ? H25A_5 C25_5 H25C_5 109.5 . . ? H25B_5 C25_5 H25C_5 109.5 . . ? C24_5 C26_5 H26A_5 109.5 . . ? C24_5 C26_5 H26B_5 109.5 . . ? H26A_5 C26_5 H26B_5 109.5 . . ? C24_5 C26_5 H26C_5 109.5 . . ? H26A_5 C26_5 H26C_5 109.5 . . ? H26B_5 C26_5 H26C_5 109.5 . . ? C23_5 C27_5 H27A_5 109.5 . . ? C23_5 C27_5 H27B_5 109.5 . . ? H27A_5 C27_5 H27B_5 109.5 . . ? C23_5 C27_5 H27C_5 109.5 . . ? H27A_5 C27_5 H27C_5 109.5 . . ? H27B_5 C27_5 H27C_5 109.5 . . ? C24_5 C28_5 H28A_5 109.5 . . ? C24_5 C28_5 H28B_5 109.5 . . ? H28A_5 C28_5 H28B_5 109.5 . . ? C24_5 C28_5 H28C_5 109.5 . . ? H28A_5 C28_5 H28C_5 109.5 . . ? H28B_5 C28_5 H28C_5 109.5 . . ? O1 C1 C2 127.21(8) . . ? O1 C1 C16 125.45(8) . . ? C2 C1 C16 107.31(7) . . ? C3 C2 C7 121.78(7) . . ? C3 C2 C1 127.59(7) . . ? C7 C2 C1 110.61(7) . . ? C2 C3 C4 119.13(7) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C3 C4 C5 118.61(7) . . ? C3 C4 B1_1 118.88(15) . . ? C5 C4 B1_1 122.50(15) . . ? C3 C4 B1_2 122.7(9) . . ? C5 C4 B1_2 118.4(10) . . ? C6 C5 C4 122.31(7) . . ? C6 C5 H5 118.8 . . ? C4 C5 H5 118.8 . . ? C5 C6 C7 118.07(7) . . ? C5 C6 H6 121.0 . . ? C7 C6 H6 121.0 . . ? C2 C7 C6 120.09(7) . . ? C2 C7 C8 111.25(7) . . ? C6 C7 C8 128.62(7) . . ? C7 C8 C9 110.19(7) . . ? C7 C8 C16 104.91(7) . . ? C9 C8 C16 105.94(6) . . ? C7 C8 H8 111.8 . . ? C9 C8 H8 111.8 . . ? C16 C8 H8 111.8 . . ? O2 C9 C10 127.75(8) . . ? O2 C9 C8 125.03(8) . . ? C10 C9 C8 107.20(7) . . ? C11 C10 C15 121.36(8) . . ? C11 C10 C9 128.43(8) . . ? C15 C10 C9 110.15(7) . . ? C10 C11 C12 119.14(8) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? C11 C12 C13 118.67(8) . . ? C11 C12 B2_4 117.4(7) . . ? C13 C12 B2_4 123.9(7) . . ? C11 C12 B2_5 121.47(18) . . ? C13 C12 B2_5 119.81(18) . . ? C14 C13 C12 122.33(8) . . ? C14 C13 H13 118.8 . . ? C12 C13 H13 118.8 . . ? C15 C14 C13 117.93(8) . . ? C15 C14 H14 121.0 . . ? C13 C14 H14 121.0 . . ? C14 C15 C10 120.55(7) . . ? C14 C15 C16 127.52(7) . . ? C10 C15 C16 111.81(7) . . ? C15 C16 C1 109.80(7) . . ? C15 C16 C8 104.77(7) . . ? C1 C16 C8 105.84(6) . . ? C15 C16 H16 112.0 . . ? C1 C16 H16 112.0 . . ? C8 C16 H16 112.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O4_1 B1_1 O3_1 C17_1 -7.0(5) . . . . ? C4 B1_1 O3_1 C17_1 170.5(4) . . . . ? O3_1 B1_1 O4_1 C18_1 -8.6(5) . . . . ? C4 B1_1 O4_1 C18_1 173.8(4) . . . . ? B1_1 O3_1 C17_1 C19_1 141.7(3) . . . . ? B1_1 O3_1 C17_1 C21_1 -98.9(3) . . . . ? B1_1 O3_1 C17_1 C18_1 18.3(3) . . . . ? B1_1 O4_1 C18_1 C22_1 142.1(3) . . . . ? B1_1 O4_1 C18_1 C20_1 -100.9(3) . . . . ? B1_1 O4_1 C18_1 C17_1 19.1(3) . . . . ? O3_1 C17_1 C18_1 O4_1 -22.6(2) . . . . ? C19_1 C17_1 C18_1 O4_1 -142.6(2) . . . . ? C21_1 C17_1 C18_1 O4_1 89.0(2) . . . . ? O3_1 C17_1 C18_1 C22_1 -140.46(16) . . . . ? C19_1 C17_1 C18_1 C22_1 99.59(19) . . . . ? C21_1 C17_1 C18_1 C22_1 -28.9(2) . . . . ? O3_1 C17_1 C18_1 C20_1 91.73(18) . . . . ? C19_1 C17_1 C18_1 C20_1 -28.2(2) . . . . ? C21_1 C17_1 C18_1 C20_1 -156.66(14) . . . . ? O4_2 B1_2 O3_2 C17_2 -22(4) . . . . ? C4 B1_2 O3_2 C17_2 175(3) . . . . ? O3_2 B1_2 O4_2 C18_2 21(4) . . . . ? C4 B1_2 O4_2 C18_2 -175(2) . . . . ? B1_2 O3_2 C17_2 C19_2 132(2) . . . . ? B1_2 O3_2 C17_2 C21_2 -113(2) . . . . ? B1_2 O3_2 C17_2 C18_2 14(2) . . . . ? B1_2 O4_2 C18_2 C20_2 -137(2) . . . . ? B1_2 O4_2 C18_2 C22_2 106(2) . . . . ? B1_2 O4_2 C18_2 C17_2 -11(2) . . . . ? O3_2 C17_2 C18_2 O4_2 -2.1(12) . . . . ? C19_2 C17_2 C18_2 O4_2 -100.9(14) . . . . ? C21_2 C17_2 C18_2 O4_2 128.1(14) . . . . ? O3_2 C17_2 C18_2 C20_2 120.9(11) . . . . ? C19_2 C17_2 C18_2 C20_2 22.2(16) . . . . ? C21_2 C17_2 C18_2 C20_2 -108.9(13) . . . . ? O3_2 C17_2 C18_2 C22_2 -110.7(10) . . . . ? C19_2 C17_2 C18_2 C22_2 150.6(11) . . . . ? C21_2 C17_2 C18_2 C22_2 19.6(15) . . . . ? O6_4 B2_4 O5_4 C23_4 23(3) . . . . ? C12 B2_4 O5_4 C23_4 -167(3) . . . . ? O5_4 B2_4 O6_4 C24_4 -6(3) . . . . ? C12 B2_4 O6_4 C24_4 -177(2) . . . . ? B2_4 O5_4 C23_4 C25_4 -151.6(18) . . . . ? B2_4 O5_4 C23_4 C27_4 91.1(19) . . . . ? B2_4 O5_4 C23_4 C24_4 -28.9(19) . . . . ? B2_4 O6_4 C24_4 C28_4 -133(2) . . . . ? B2_4 O6_4 C24_4 C26_4 105(2) . . . . ? B2_4 O6_4 C24_4 C23_4 -12(2) . . . . ? O5_4 C23_4 C24_4 O6_4 22.8(12) . . . . ? C25_4 C23_4 C24_4 O6_4 140.2(11) . . . . ? C27_4 C23_4 C24_4 O6_4 -89.8(12) . . . . ? O5_4 C23_4 C24_4 C28_4 142.8(8) . . . . ? C25_4 C23_4 C24_4 C28_4 -99.8(10) . . . . ? C27_4 C23_4 C24_4 C28_4 30.1(12) . . . . ? O5_4 C23_4 C24_4 C26_4 -89.3(9) . . . . ? C25_4 C23_4 C24_4 C26_4 28.2(12) . . . . ? C27_4 C23_4 C24_4 C26_4 158.1(8) . . . . ? O6_5 B2_5 O5_5 C23_5 -10.0(8) . . . . ? C12 B2_5 O5_5 C23_5 173.3(6) . . . . ? O5_5 B2_5 O6_5 C24_5 -6.8(8) . . . . ? C12 B2_5 O6_5 C24_5 169.7(6) . . . . ? B2_5 O5_5 C23_5 C25_5 -98.1(5) . . . . ? B2_5 O5_5 C23_5 C27_5 142.6(5) . . . . ? B2_5 O5_5 C23_5 C24_5 20.9(5) . . . . ? B2_5 O6_5 C24_5 C26_5 142.0(5) . . . . ? B2_5 O6_5 C24_5 C28_5 -100.1(5) . . . . ? B2_5 O6_5 C24_5 C23_5 19.2(5) . . . . ? O5_5 C23_5 C24_5 O6_5 -24.6(3) . . . . ? C25_5 C23_5 C24_5 O6_5 90.3(3) . . . . ? C27_5 C23_5 C24_5 O6_5 -141.6(3) . . . . ? O5_5 C23_5 C24_5 C26_5 -142.5(2) . . . . ? C25_5 C23_5 C24_5 C26_5 -27.7(3) . . . . ? C27_5 C23_5 C24_5 C26_5 100.5(3) . . . . ? O5_5 C23_5 C24_5 C28_5 88.9(3) . . . . ? C25_5 C23_5 C24_5 C28_5 -156.2(2) . . . . ? C27_5 C23_5 C24_5 C28_5 -28.1(3) . . . . ? O1 C1 C2 C3 -1.73(14) . . . . ? C16 C1 C2 C3 176.27(8) . . . . ? O1 C1 C2 C7 179.34(8) . . . . ? C16 C1 C2 C7 -2.66(9) . . . . ? C7 C2 C3 C4 -0.49(12) . . . . ? C1 C2 C3 C4 -179.31(7) . . . . ? C2 C3 C4 C5 -0.18(12) . . . . ? C2 C3 C4 B1_1 178.3(3) . . . . ? C2 C3 C4 B1_2 173.8(19) . . . . ? O4_1 B1_1 C4 C3 -11.0(6) . . . . ? O3_1 B1_1 C4 C3 171.7(4) . . . . ? O4_1 B1_1 C4 C5 167.5(3) . . . . ? O3_1 B1_1 C4 C5 -9.8(6) . . . . ? O4_2 B1_2 C4 C3 -16(4) . . . . ? O3_2 B1_2 C4 C3 146(3) . . . . ? O4_2 B1_2 C4 C5 158(3) . . . . ? O3_2 B1_2 C4 C5 -40(4) . . . . ? C3 C4 C5 C6 0.76(12) . . . . ? B1_1 C4 C5 C6 -177.7(3) . . . . ? B1_2 C4 C5 C6 -173.5(17) . . . . ? C4 C5 C6 C7 -0.64(12) . . . . ? C3 C2 C7 C6 0.61(12) . . . . ? C1 C2 C7 C6 179.61(7) . . . . ? C3 C2 C7 C8 -177.26(7) . . . . ? C1 C2 C7 C8 1.74(9) . . . . ? C5 C6 C7 C2 -0.04(12) . . . . ? C5 C6 C7 C8 177.42(8) . . . . ? C2 C7 C8 C9 113.53(8) . . . . ? C6 C7 C8 C9 -64.11(10) . . . . ? C2 C7 C8 C16 -0.09(9) . . . . ? C6 C7 C8 C16 -177.73(8) . . . . ? C7 C8 C9 O2 68.95(11) . . . . ? C16 C8 C9 O2 -178.08(9) . . . . ? C7 C8 C9 C10 -109.60(8) . . . . ? C16 C8 C9 C10 3.37(9) . . . . ? O2 C9 C10 C11 -4.86(16) . . . . ? C8 C9 C10 C11 173.63(8) . . . . ? O2 C9 C10 C15 177.95(9) . . . . ? C8 C9 C10 C15 -3.56(10) . . . . ? C15 C10 C11 C12 0.17(13) . . . . ? C9 C10 C11 C12 -176.75(8) . . . . ? C10 C11 C12 C13 -1.19(13) . . . . ? C10 C11 C12 B2_4 177.9(17) . . . . ? C10 C11 C12 B2_5 176.2(4) . . . . ? O6_4 B2_4 C12 C11 176(2) . . . . ? O5_4 B2_4 C12 C11 7(4) . . . . ? O6_4 B2_4 C12 C13 -5(4) . . . . ? O5_4 B2_4 C12 C13 -174(2) . . . . ? O6_5 B2_5 C12 C11 174.5(5) . . . . ? O5_5 B2_5 C12 C11 -9.2(9) . . . . ? O6_5 B2_5 C12 C13 -8.1(9) . . . . ? O5_5 B2_5 C12 C13 168.2(5) . . . . ? C11 C12 C13 C14 0.85(13) . . . . ? B2_4 C12 C13 C14 -178.1(18) . . . . ? B2_5 C12 C13 C14 -176.6(4) . . . . ? C12 C13 C14 C15 0.54(13) . . . . ? C13 C14 C15 C10 -1.58(12) . . . . ? C13 C14 C15 C16 174.17(8) . . . . ? C11 C10 C15 C14 1.26(13) . . . . ? C9 C10 C15 C14 178.68(7) . . . . ? C11 C10 C15 C16 -175.11(8) . . . . ? C9 C10 C15 C16 2.31(10) . . . . ? C14 C15 C16 C1 -62.89(11) . . . . ? C10 C15 C16 C1 113.17(8) . . . . ? C14 C15 C16 C8 -176.15(8) . . . . ? C10 C15 C16 C8 -0.09(9) . . . . ? O1 C1 C16 C15 67.97(10) . . . . ? C2 C1 C16 C15 -110.08(7) . . . . ? O1 C1 C16 C8 -179.46(8) . . . . ? C2 C1 C16 C8 2.49(8) . . . . ? C7 C8 C16 C15 114.56(7) . . . . ? C9 C8 C16 C15 -2.02(8) . . . . ? C7 C8 C16 C1 -1.48(8) . . . . ? C9 C8 C16 C1 -118.06(7) . . . . ? _shelx_res_file ; TITL mo_Esser_JW_581_0m_a.res in P-1 mo_Esser_JW_581_0m_a.res created by SHELXL-2018/3 at 09:22:19 on 07-Oct-2020 REM Old TITL Integration of Esser_JW_581 REM SHELXT solution in P-1 REM R1 0.167, Rweak 0.009, Alpha 0.065, Orientation as input REM Formula found by SHELXT: C28 B2 O6 CELL 0.71073 10.6190 11.0730 11.4420 88.121 83.773 83.522 ZERR 2.000 0.0007 0.0008 0.0009 0.003 0.003 0.003 LATT 1 SFAC C H B O UNIT 56 64 4 12 TEMP -173.150 L.S. 10 BOND $H LIST 4 ACTA CONF SIZE 0.32 0.30 0.07 FMAP 2 PLAN 20 RIGU_BPIN B2 O5 O6 C12_0 RIGU_BPIN 0.002 0.002 B1 C4_0 RIGU_BPIN 0.002 0.002 B1 O4 RIGU_BPIN 0.002 0.002 B1 O3 RIGU_BPIN 0.002 0.003 O4 C18 RIGU_BPIN 0.002 0.002 C17 C21 C17 C19 C18 C22 C18 C20 SADI 0.03 B1_1 C4 B1_2 C4 SADI_BPIN 0.02 B1 O3 B1 O4 SADI_BPIN 0.02 O3 C17 O4 C18 SADI_BPIN 0.02 C17 C18 SADI_BPIN 0.02 C17 C21 C17 C19 C18 C20 C18 C22 SADI_BPIN 0.04 C20 C22 C19 C21 SADI_BPIN 0.04 C17 C22 C17 C20 C18 C21 C18 C19 SADI_BPIN 0.04 O4 C4_0 SADI_BPIN 0.04 O3 C4_0 SADI_BPIN 0.04 B1 C3_0 SADI_BPIN 0.04 B1 C5_0 EADP B1_1 B1_2 RIGU_BPIN 0.002 0.002 B2 O5 O6 C23 C24 SADI_BPIN 0.02 B2 C12_0 SADI_BPIN 0.02 B2 O5 B2 O6 SADI_BPIN 0.02 O5 C23 O6 C24 SADI_BPIN 0.04 B2 C23 B2 C24 SADI_BPIN 0.04 O5 C12_0 O6 C12_0 SADI_BPIN 0.02 C23 C24 SADI_BPIN 0.02 C23 C27 C23 C25 C24 C26 C24 C28 SADI_BPIN 0.04 C26 C28 C25 C27 SADI_BPIN 0.04 C23 C28 C23 C26 C24 C27 C24 C25 WGHT 0.056000 0.412400 FVAR 1.88398 0.85640 0.22034 O1 4 0.450974 0.713193 1.011626 11.00000 0.03005 0.01769 = 0.02089 0.00036 0.00358 -0.00443 RESI 1 BPIN PART 1 21 B1 3 0.222743 1.141884 0.833657 21.00000 0.01727 0.01726 = 0.01672 -0.00195 -0.00171 -0.00161 O3 4 0.202350 1.257716 0.789406 21.00000 0.01484 0.02139 = 0.04906 0.00949 -0.00396 -0.00217 O4 4 0.114383 1.090872 0.873410 21.00000 0.01639 0.02032 = 0.03418 0.00545 0.00221 0.00007 C17 1 0.064320 1.284620 0.786044 21.00000 0.01346 0.02438 = 0.03688 0.00899 -0.00194 0.00185 C18 1 0.007629 1.186919 0.871976 21.00000 0.01513 0.01971 = 0.02475 0.00181 -0.00123 -0.00013 C19 1 0.022506 1.414859 0.819670 21.00000 0.02512 0.01975 = 0.11683 0.00978 -0.01469 -0.00039 AFIX 137 H19A 2 0.061435 1.469555 0.760826 21.00000 -1.50000 H19B 2 0.049462 1.429196 0.896809 21.00000 -1.50000 H19C 2 -0.070516 1.430358 0.823201 21.00000 -1.50000 AFIX 0 C20 1 -0.024132 1.228181 0.998183 21.00000 0.02808 0.06928 = 0.02469 -0.00225 0.00283 0.01558 AFIX 137 H20A 2 0.047913 1.265288 1.022991 21.00000 -1.50000 H20B 2 -0.040883 1.157953 1.049554 21.00000 -1.50000 H20C 2 -0.099904 1.287902 1.003368 21.00000 -1.50000 AFIX 0 C21 1 0.044422 1.263403 0.658370 21.00000 0.03690 0.10116 = 0.02702 0.02068 0.00062 0.01933 AFIX 137 H21A 2 0.091173 1.319120 0.606509 21.00000 -1.50000 H21B 2 -0.046622 1.278192 0.648629 21.00000 -1.50000 H21C 2 0.075954 1.179291 0.638085 21.00000 -1.50000 AFIX 0 C22 1 -0.105341 1.132338 0.833580 21.00000 0.02043 0.03046 = 0.07167 -0.01018 -0.00670 -0.00554 AFIX 137 H22A 2 -0.177825 1.195376 0.832319 21.00000 -1.50000 H22B 2 -0.128371 1.066974 0.888883 21.00000 -1.50000 H22C 2 -0.082944 1.099338 0.754686 21.00000 -1.50000 AFIX 0 PART 0 RESI 0 RESI 2 BPIN PART 2 -21 B1 3 0.225731 1.144406 0.820852 -21.00000 0.01727 0.01726 = 0.01672 -0.00195 -0.00171 -0.00161 O3 4 0.201945 1.267590 0.817706 -21.00000 0.02025 0.01703 = 0.02224 -0.00079 0.00023 -0.00250 O4 4 0.115578 1.092588 0.842977 -21.00000 0.01989 0.00774 = 0.03505 0.00593 -0.00732 -0.00121 C17 1 0.069694 1.298667 0.792951 -21.00000 0.03474 0.03259 = 0.02306 0.00644 -0.00205 -0.01240 C18 1 0.008464 1.177114 0.813754 -21.00000 0.02255 0.02291 = 0.02719 0.00940 -0.00806 0.00501 C19 1 0.045380 1.386762 0.892735 -21.00000 0.02521 0.08430 = 0.09311 -0.06077 -0.00170 -0.00069 AFIX 137 H19A 2 0.099048 1.453017 0.876312 -21.00000 -1.50000 H19B 2 0.065821 1.344344 0.965963 -21.00000 -1.50000 H19C 2 -0.044532 1.420175 0.900777 -21.00000 -1.50000 AFIX 0 C20 1 -0.102942 1.175526 0.904131 -21.00000 0.03494 0.04207 = 0.05455 0.01155 0.00349 -0.00967 AFIX 137 H20A 2 -0.177342 1.222730 0.875066 -21.00000 -1.50000 H20B 2 -0.083831 1.211358 0.976499 -21.00000 -1.50000 H20C 2 -0.121138 1.091444 0.920444 -21.00000 -1.50000 AFIX 0 C21 1 0.044358 1.360318 0.676403 -21.00000 0.05219 0.10079 = 0.05852 0.05345 -0.02986 -0.04989 AFIX 137 H21A 2 0.070162 1.442655 0.674310 -21.00000 -1.50000 H21B 2 -0.046766 1.364704 0.667315 -21.00000 -1.50000 H21C 2 0.093282 1.313491 0.612164 -21.00000 -1.50000 AFIX 0 C22 1 -0.023449 1.124405 0.698662 -21.00000 0.04290 0.04306 = 0.04441 -0.00458 -0.01808 -0.00594 AFIX 137 H22A 2 -0.098045 1.172974 0.671411 -21.00000 -1.50000 H22B 2 -0.042004 1.040151 0.712938 -21.00000 -1.50000 H22C 2 0.049436 1.126618 0.638549 -21.00000 -1.50000 AFIX 0 PART 0 RESI 0 RESI 4 BPIN PART 1 31 B2 3 0.722974 0.382121 0.547694 31.00000 0.02271 0.01731 = 0.03163 0.00331 -0.00250 -0.00520 O5 4 0.777205 0.395470 0.435351 31.00000 0.03560 0.01864 = 0.02013 -0.00362 -0.00423 -0.00240 O6 4 0.695616 0.266416 0.563178 31.00000 0.05234 0.02719 = 0.01972 -0.00660 -0.00449 -0.01667 C23 1 0.739118 0.299844 0.361658 31.00000 0.02263 0.02566 = 0.03371 -0.01356 -0.00242 -0.00003 C24 1 0.719179 0.195039 0.453764 31.00000 0.04757 0.03656 = 0.02095 -0.00988 -0.00282 -0.01756 C25 1 0.843573 0.272178 0.261973 31.00000 0.06305 0.03304 = 0.02024 -0.00516 0.00376 -0.01589 AFIX 137 H25A 2 0.828347 0.199115 0.221938 31.00000 -1.50000 H25B 2 0.926265 0.258518 0.293613 31.00000 -1.50000 H25C 2 0.843650 0.341013 0.205911 31.00000 -1.50000 AFIX 0 C26 1 0.842695 0.110215 0.464011 31.00000 0.08271 0.02532 = 0.02563 -0.00166 -0.00174 0.01086 AFIX 137 H26A 2 0.867950 0.067825 0.389862 31.00000 -1.50000 H26B 2 0.828391 0.050549 0.527872 31.00000 -1.50000 H26C 2 0.910464 0.158210 0.480830 31.00000 -1.50000 AFIX 0 C27 1 0.618141 0.357654 0.312626 31.00000 0.05792 0.06106 = 0.06021 -0.01265 -0.03796 0.00641 AFIX 137 H27A 2 0.636784 0.430210 0.265442 31.00000 -1.50000 H27B 2 0.552883 0.380651 0.377717 31.00000 -1.50000 H27C 2 0.586955 0.299279 0.263187 31.00000 -1.50000 AFIX 0 C28 1 0.608499 0.124777 0.434999 31.00000 0.07428 0.07287 = 0.03449 -0.02172 0.01297 -0.04918 AFIX 137 H28A 2 0.528709 0.179000 0.445227 31.00000 -1.50000 H28B 2 0.604733 0.057270 0.492388 31.00000 -1.50000 H28C 2 0.620608 0.092704 0.355268 31.00000 -1.50000 AFIX 0 PART 0 RESI 0 RESI 5 BPIN PART 2 -31 B2 3 0.716348 0.371580 0.547184 -31.00000 0.02339 0.01545 = 0.01534 -0.00473 -0.00285 -0.00220 O5 4 0.742891 0.408078 0.431565 -31.00000 0.02950 0.01750 = 0.01712 -0.00347 -0.00191 -0.00284 O6 4 0.690014 0.253991 0.563837 -31.00000 0.02987 0.01411 = 0.01539 -0.00331 -0.00312 -0.00582 C23 1 0.756505 0.298096 0.362176 -31.00000 0.02578 0.01958 = 0.01408 -0.00300 -0.00499 -0.00321 C24 1 0.683673 0.207244 0.446203 -31.00000 0.03453 0.02014 = 0.01542 -0.00335 -0.00593 -0.00664 C25 1 0.898330 0.257796 0.338799 -31.00000 0.02555 0.03754 = 0.02869 -0.00909 0.00002 0.00151 AFIX 137 H25A 2 0.911615 0.185253 0.290250 -31.00000 -1.50000 H25B 2 0.933855 0.238868 0.413659 -31.00000 -1.50000 H25C 2 0.941015 0.323267 0.297407 -31.00000 -1.50000 AFIX 0 C26 1 0.742747 0.076528 0.443487 -31.00000 0.07103 0.01916 = 0.02436 -0.00565 -0.00949 -0.00406 AFIX 137 H26A 2 0.748407 0.046617 0.363214 -31.00000 -1.50000 H26B 2 0.689795 0.026774 0.496398 -31.00000 -1.50000 H26C 2 0.828351 0.071417 0.469086 -31.00000 -1.50000 AFIX 0 C27 1 0.698934 0.330044 0.247469 -31.00000 0.03630 0.02930 = 0.01800 -0.00114 -0.00727 -0.00415 AFIX 137 H27A 2 0.748195 0.388503 0.201823 -31.00000 -1.50000 H27B 2 0.610467 0.365985 0.264704 -31.00000 -1.50000 H27C 2 0.701070 0.256216 0.202019 -31.00000 -1.50000 AFIX 0 C28 1 0.541667 0.214185 0.431828 -31.00000 0.03442 0.05310 = 0.02646 -0.00449 -0.00537 -0.02091 AFIX 137 H28A 2 0.504069 0.299143 0.435553 -31.00000 -1.50000 H28B 2 0.499292 0.166692 0.495065 -31.00000 -1.50000 H28C 2 0.530543 0.181173 0.355644 -31.00000 -1.50000 AFIX 0 PART 0 RESI 0 C1 1 0.522563 0.773580 0.951077 11.00000 0.02203 0.01421 = 0.01408 -0.00373 -0.00180 -0.00226 O2 4 0.810020 0.847367 0.635529 11.00000 0.03270 0.01882 = 0.03495 -0.00010 0.01286 -0.00408 C2 1 0.489682 0.892696 0.894053 11.00000 0.01883 0.01335 = 0.01408 -0.00251 -0.00151 -0.00270 C3 1 0.369851 0.958662 0.895490 11.00000 0.01723 0.01614 = 0.01573 -0.00377 0.00003 -0.00326 AFIX 43 H3 2 0.297374 0.928276 0.937311 11.00000 -1.20000 AFIX 0 C4 1 0.357609 1.070231 0.834556 11.00000 0.01721 0.01604 = 0.01630 -0.00355 -0.00214 -0.00171 C5 1 0.467962 1.112272 0.773736 11.00000 0.01906 0.01505 = 0.01760 -0.00106 -0.00262 -0.00257 AFIX 43 H5 2 0.460186 1.188477 0.733043 11.00000 -1.20000 AFIX 0 C6 1 0.587903 1.045759 0.771383 11.00000 0.01691 0.01553 = 0.01855 -0.00195 -0.00115 -0.00402 AFIX 43 H6 2 0.660712 1.075296 0.729308 11.00000 -1.20000 AFIX 0 C7 1 0.597793 0.934473 0.832700 11.00000 0.01598 0.01394 = 0.01629 -0.00388 -0.00246 -0.00239 C8 1 0.714453 0.843156 0.840448 11.00000 0.01652 0.01342 = 0.02300 -0.00235 -0.00330 -0.00221 AFIX 13 H8 2 0.783367 0.878939 0.876126 11.00000 -1.20000 AFIX 0 C9 1 0.761848 0.790723 0.717940 11.00000 0.01734 0.01505 = 0.02616 -0.00196 0.00159 -0.00085 C10 1 0.734011 0.662376 0.720976 11.00000 0.01871 0.01382 = 0.02062 -0.00149 0.00002 -0.00142 C11 1 0.748563 0.580997 0.628613 11.00000 0.02414 0.01714 = 0.01867 -0.00191 0.00188 -0.00102 AFIX 43 H11 2 0.784090 0.604233 0.552521 11.00000 -1.20000 AFIX 0 C12 1 0.710116 0.464677 0.649573 11.00000 0.02236 0.01615 = 0.01822 -0.00294 -0.00166 -0.00095 C13 1 0.659974 0.432897 0.764489 11.00000 0.02181 0.01389 = 0.01960 -0.00186 -0.00205 -0.00175 AFIX 43 H13 2 0.634900 0.353649 0.779174 11.00000 -1.20000 AFIX 0 C14 1 0.645972 0.513814 0.857213 11.00000 0.02237 0.01471 = 0.01698 -0.00095 -0.00196 -0.00132 AFIX 43 H14 2 0.612711 0.490445 0.934024 11.00000 -1.20000 AFIX 0 C15 1 0.682307 0.629950 0.833591 11.00000 0.01720 0.01434 = 0.01758 -0.00230 -0.00358 -0.00022 C16 1 0.665515 0.736076 0.916259 11.00000 0.02050 0.01372 = 0.01789 -0.00250 -0.00462 -0.00123 AFIX 13 H16 2 0.713311 0.717996 0.986570 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_Esser_JW_581_0m_a.res in P-1 REM wR2 = 0.115047, GooF = S = 1.04820, Restrained GooF = 1.04257 for all data REM R1 = 0.043292 for 7342 Fo > 4sig(Fo) and 0.046887 for all 8013 data REM 499 parameters refined using 301 restraints END WGHT 0.0574 0.4164 REM Highest difference peak 0.447, deepest hole -0.318, 1-sigma level 0.041 Q1 1 -0.0400 1.1824 0.9544 11.00000 0.05 0.45 Q2 1 0.2926 1.1071 0.8335 11.00000 0.05 0.44 Q3 1 -0.0852 1.1422 0.7618 11.00000 0.05 0.43 Q4 1 0.5020 0.8370 0.9241 11.00000 0.05 0.42 Q5 1 0.3657 1.0146 0.8653 11.00000 0.05 0.39 Q6 1 0.5404 0.9177 0.8630 11.00000 0.05 0.38 Q7 1 0.6587 0.5736 0.8434 11.00000 0.05 0.38 Q8 1 0.5254 1.0765 0.7741 11.00000 0.05 0.38 Q9 1 0.4288 0.9243 0.8954 11.00000 0.05 0.38 Q10 1 0.5931 0.7504 0.9352 11.00000 0.05 0.37 Q11 1 0.7548 0.7211 0.7163 11.00000 0.05 0.37 Q12 1 0.7415 0.6204 0.6774 11.00000 0.05 0.37 Q13 1 0.5958 0.9881 0.7962 11.00000 0.05 0.35 Q14 1 0.7100 0.6405 0.7778 11.00000 0.05 0.35 Q15 1 0.6581 0.8912 0.8338 11.00000 0.05 0.35 Q16 1 0.6537 0.4778 0.8046 11.00000 0.05 0.33 Q17 1 0.7151 0.4198 0.6023 11.00000 0.05 0.33 Q18 1 0.0320 1.2381 0.8347 11.00000 0.05 0.33 Q19 1 0.6883 0.7940 0.8775 11.00000 0.05 0.32 Q20 1 0.7137 0.2501 0.4026 11.00000 0.05 0.32 ; _shelx_res_checksum 80289 _shelx_hkl_file ; -5 0 0 2819.93 72.87 -5 0 0 2855.47 73.23 5 0 0 3050.64 72.20 5 0 0 3074.60 77.12 5 0 0 2951.48 72.51 -6 0 0 52.45 3.55 -6 0 0 55.51 4.61 -6 0 0 53.79 4.51 6 0 0 59.21 6.56 6 0 0 58.92 3.97 6 0 0 61.73 3.84 6 0 0 63.34 4.45 -7 0 0 137.70 9.54 -7 0 0 140.20 7.07 -7 0 0 139.17 7.24 -7 0 0 145.45 6.01 7 0 0 137.27 9.85 7 0 0 147.50 6.29 7 0 0 140.65 7.28 -8 0 0 83.40 4.69 -8 0 0 87.76 6.20 -8 0 0 84.14 8.69 -8 0 0 73.48 5.94 8 0 0 75.59 8.64 8 0 0 77.22 4.57 8 0 0 83.47 6.25 8 0 0 89.01 4.97 -9 0 0 206.68 10.11 -9 0 0 235.82 15.06 -9 0 0 204.64 8.18 -9 0 0 217.13 14.00 -9 0 0 197.49 9.72 9 0 0 207.85 8.00 9 0 0 191.17 13.96 9 0 0 219.42 10.65 9 0 0 214.28 7.70 -10 0 0 80.52 5.03 -10 0 0 88.37 11.29 -10 0 0 79.77 6.68 -10 0 0 64.40 8.82 -10 0 0 88.64 6.82 10 0 0 88.78 7.46 10 0 0 79.12 4.35 10 0 0 84.83 4.66 -11 0 0 78.59 11.34 -11 0 0 73.01 4.99 -11 0 0 60.35 9.05 -11 0 0 82.06 6.98 -11 0 0 85.15 7.37 11 0 0 87.15 7.94 11 0 0 72.55 4.09 11 0 0 71.81 11.73 11 0 0 75.74 3.88 -12 0 0 26.68 7.23 -12 0 0 36.57 8.94 -12 0 0 35.14 4.87 -12 0 0 44.75 6.09 -12 0 0 46.27 5.96 -12 0 0 33.08 3.94 12 0 0 38.81 2.35 12 0 0 42.72 6.81 12 0 0 42.72 10.22 -13 0 0 70.45 6.30 -13 0 0 65.50 12.06 -13 0 0 76.57 7.44 -13 0 0 67.77 6.94 -13 0 0 52.97 9.66 -13 0 0 71.60 5.20 13 0 0 77.89 13.20 13 0 0 83.15 9.00 -14 0 0 61.08 4.77 -14 0 0 42.66 10.29 -14 0 0 72.96 5.70 14 0 0 62.14 9.36 14 0 0 46.06 10.46 14 -1 0 268.86 22.27 14 -1 0 277.06 16.90 -14 1 0 305.26 22.90 -14 1 0 303.60 14.44 -14 1 0 291.56 20.77 13 -1 0 -4.08 5.15 13 -1 0 5.30 1.44 13 -1 0 5.57 4.79 13 -1 0 1.93 1.41 -13 1 0 2.00 5.71 -13 1 0 6.25 6.01 -13 1 0 1.36 5.29 -13 1 0 1.72 6.08 -13 1 0 -1.20 3.05 12 -1 0 134.44 10.78 12 -1 0 132.77 17.44 12 -1 0 134.34 5.95 12 -1 0 142.96 6.06 -12 1 0 147.96 14.41 -12 1 0 138.44 13.36 -12 1 0 141.99 6.88 -12 1 0 131.91 9.14 -12 1 0 130.49 5.91 11 -1 0 2.88 3.33 11 -1 0 3.62 2.17 11 -1 0 -0.50 4.29 11 -1 0 1.67 1.97 -11 1 0 2.88 3.41 -11 1 0 2.68 1.76 -11 1 0 4.17 3.26 -11 1 0 1.96 3.99 -11 1 0 3.67 2.13 -11 1 0 6.84 4.70 10 -1 0 683.05 23.31 10 -1 0 670.01 28.92 10 -1 0 643.58 19.28 -10 1 0 634.68 21.84 -10 1 0 633.12 28.01 -10 1 0 631.76 22.40 -10 1 0 662.84 27.45 -10 1 0 631.71 18.16 9 -1 0 38.11 6.75 9 -1 0 52.16 5.97 9 -1 0 54.46 4.66 9 -1 0 55.19 4.65 -9 1 0 33.92 6.25 -9 1 0 57.85 5.67 -9 1 0 58.59 6.28 -9 1 0 76.37 10.67 -9 1 0 57.73 3.68 8 -1 0 14.10 2.93 8 -1 0 10.14 4.89 8 -1 0 20.66 4.29 8 -1 0 16.72 3.07 -8 1 0 11.46 3.45 -8 1 0 20.82 4.12 -8 1 0 19.97 2.51 -8 1 0 16.82 5.41 7 -1 0 5.82 2.72 7 -1 0 9.35 2.49 7 -1 0 5.49 2.24 7 -1 0 5.15 3.25 -7 1 0 17.75 4.80 -7 1 0 8.08 2.73 -7 1 0 1.84 2.40 -7 1 0 7.02 1.57 6 -1 0 4138.89 105.91 6 -1 0 4133.58 100.54 6 -1 0 4029.07 100.57 -6 1 0 4039.27 101.84 -6 1 0 3948.92 101.35 -6 1 0 4279.74 106.33 5 -1 0 981.94 27.14 5 -1 0 1019.06 27.12 5 -1 0 1006.19 30.72 5 -1 0 1018.87 27.78 -5 1 0 1035.23 31.10 -5 1 0 1008.68 25.23 -5 1 0 1001.06 27.68 -5 1 0 981.68 27.92 1 -1 0 421.65 11.04 1 -1 0 389.70 11.50 1 -1 0 434.10 10.96 1 -1 0 380.04 11.32 -1 1 0 411.14 11.30 -1 1 0 417.23 11.61 -1 1 0 410.42 11.11 1 1 0 1803.73 44.20 -2 -1 0 387.91 9.91 -2 -1 0 416.41 11.10 -2 -1 0 402.13 11.92 -2 -1 0 361.66 10.17 2 1 0 365.36 11.69 2 1 0 384.20 10.16 2 1 0 386.23 9.76 2 1 0 378.27 11.73 2 1 0 392.00 10.84 2 1 0 378.29 10.21 2 1 0 416.02 11.26 -4 -1 0 872.06 26.12 -4 -1 0 930.98 23.87 -4 -1 0 908.43 23.39 -4 -1 0 892.92 23.07 4 1 0 871.33 22.92 4 1 0 926.27 23.54 4 1 0 836.09 23.91 4 1 0 903.19 26.37 4 1 0 886.25 22.25 -5 -1 0 372.77 12.01 -5 -1 0 406.69 12.35 -5 -1 0 386.49 11.86 -5 -1 0 379.05 14.94 5 1 0 364.87 15.00 5 1 0 394.52 12.77 5 1 0 399.50 10.73 5 1 0 385.39 12.98 5 1 0 407.94 12.28 5 1 0 393.89 11.48 -6 -1 0 4049.49 103.21 -6 -1 0 4016.41 103.05 -6 -1 0 4047.46 107.65 6 1 0 4355.42 101.45 6 1 0 4333.26 102.30 6 1 0 4362.16 108.52 6 1 0 4341.04 103.82 -7 -1 0 398.40 12.87 -7 -1 0 360.00 12.85 -7 -1 0 376.62 13.02 7 1 0 394.89 17.35 7 1 0 403.72 11.94 7 1 0 411.82 13.65 -8 -1 0 791.70 23.44 -8 -1 0 809.92 23.00 -8 -1 0 813.19 28.79 -8 -1 0 772.12 23.43 8 1 0 810.99 21.57 8 1 0 793.80 24.23 8 1 0 800.69 20.77 8 1 0 795.03 29.21 -9 -1 0 2.78 2.72 -9 -1 0 -1.73 3.47 -9 -1 0 -2.00 1.86 -9 -1 0 -5.19 2.49 9 1 0 -0.96 1.61 9 1 0 -0.17 1.33 9 1 0 -0.28 2.32 9 1 0 0.05 3.54 -10 -1 0 633.96 20.92 -10 -1 0 632.10 20.94 -10 -1 0 680.82 20.14 -10 -1 0 675.49 27.57 10 1 0 612.82 30.49 10 1 0 658.47 17.38 10 1 0 668.61 22.53 10 1 0 640.13 16.91 -11 -1 0 31.69 7.63 -11 -1 0 14.12 5.83 -11 -1 0 17.27 4.07 -11 -1 0 18.62 3.42 -11 -1 0 17.01 4.13 11 1 0 24.58 5.57 11 1 0 13.81 5.25 -12 -1 0 7.60 3.06 -12 -1 0 0.79 4.22 -12 -1 0 -1.68 3.78 -12 -1 0 1.78 2.95 -12 -1 0 2.52 2.31 12 1 0 4.19 6.62 12 1 0 3.14 3.96 -13 -1 0 5.94 2.69 -13 -1 0 9.44 6.18 -13 -1 0 1.47 4.97 -13 -1 0 6.71 3.40 -13 -1 0 5.13 3.49 13 1 0 8.88 4.76 13 1 0 -2.49 5.42 -14 -1 0 256.36 20.75 -14 -1 0 249.97 12.78 -14 -1 0 265.07 13.96 -14 -1 0 255.13 11.05 14 1 0 256.28 21.57 14 1 0 255.61 15.51 -15 -1 0 68.68 5.64 -15 -1 0 77.05 7.21 -15 -1 0 79.87 7.04 15 1 0 61.20 15.46 15 1 0 86.86 12.10 14 -2 0 59.19 9.37 14 -2 0 96.67 17.31 14 -2 0 76.59 3.61 14 -2 0 83.89 3.60 -14 2 0 88.54 8.54 -14 2 0 63.56 11.19 13 -2 0 507.21 15.45 13 -2 0 543.28 23.37 13 -2 0 530.80 29.89 -13 2 0 516.21 20.74 -13 2 0 448.98 29.84 -13 2 0 577.55 27.83 12 -2 0 64.26 12.90 12 -2 0 43.60 8.17 12 -2 0 42.48 4.54 12 -2 0 42.67 4.06 -12 2 0 40.84 8.96 -12 2 0 56.26 7.62 -12 2 0 56.28 11.13 -12 2 0 43.44 6.28 -12 2 0 65.75 10.93 11 -2 0 247.20 10.10 11 -2 0 239.16 13.34 11 -2 0 255.16 18.21 11 -2 0 231.01 9.51 -11 2 0 221.69 16.20 -11 2 0 216.61 11.96 -11 2 0 207.66 12.18 -11 2 0 253.74 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241.57 12.90 -11 -5 3 256.59 13.09 -11 -5 3 237.75 21.92 10 5 -3 396.33 22.88 10 5 -3 411.49 14.10 10 5 -3 401.52 15.87 10 5 -3 403.03 13.45 10 5 -3 401.57 19.16 -10 -5 3 408.91 16.91 -10 -5 3 398.39 22.35 -10 -5 3 426.33 17.13 -10 -5 3 379.19 15.73 9 5 -3 43.60 3.95 9 5 -3 51.19 4.39 9 5 -3 55.46 10.58 9 5 -3 50.71 6.06 -9 -5 3 47.05 6.31 -9 -5 3 44.37 6.01 -9 -5 3 35.56 7.47 -9 -5 3 55.21 6.18 8 5 -3 943.89 29.18 8 5 -3 979.51 31.81 8 5 -3 959.12 35.49 8 5 -3 963.71 34.53 8 5 -3 933.40 25.57 8 5 -3 935.90 30.23 8 5 -3 931.89 26.33 -8 -5 3 960.41 28.92 -8 -5 3 950.20 30.98 -8 -5 3 885.82 35.02 -8 -5 3 923.24 29.38 7 5 -3 3447.53 84.38 7 5 -3 3504.94 88.19 7 5 -3 3292.05 82.47 7 5 -3 3401.69 87.34 7 5 -3 3377.63 93.25 7 5 -3 3464.13 92.71 7 5 -3 3388.10 89.35 -7 -5 3 3285.20 93.06 -7 -5 3 3331.13 87.24 6 5 -3 88.45 8.99 6 5 -3 98.30 5.59 6 5 -3 100.61 7.03 6 5 -3 92.93 3.75 6 5 -3 101.71 7.20 6 5 -3 111.80 10.15 6 5 -3 89.88 7.65 -6 -5 3 88.43 6.41 -6 -5 3 106.94 7.25 -6 -5 3 106.78 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14.28 4 -1 -15 170.29 15.95 4 -1 -15 141.51 12.74 4 -1 -15 149.11 16.05 -4 1 15 169.83 16.31 -4 1 15 170.75 27.65 3 -1 -15 58.82 10.54 3 -1 -15 75.31 10.05 3 -1 -15 83.74 15.70 -3 1 15 84.04 14.23 -3 1 15 100.97 14.92 2 -1 -15 38.90 9.11 2 -1 -15 36.58 9.12 2 -1 -15 48.82 11.21 -2 1 15 47.13 10.66 -2 1 15 49.67 11.10 -2 1 15 67.73 11.41 1 -1 -15 111.15 11.36 1 -1 -15 93.44 15.96 1 -1 -15 84.86 13.05 1 -1 -15 83.32 10.05 -1 1 15 125.53 14.18 -1 1 15 94.16 10.60 0 -1 -15 69.27 6.53 0 -1 -15 61.94 9.01 0 -1 -15 42.11 9.66 0 -1 -15 56.46 9.77 0 -1 -15 57.79 11.20 0 1 15 69.58 9.73 0 1 15 50.46 10.59 -1 -1 -15 5.62 6.56 -1 -1 -15 2.85 2.78 -1 -1 -15 3.88 4.60 -1 -1 -15 -3.20 3.49 1 1 15 -0.45 4.19 1 1 15 8.81 5.45 1 1 15 4.70 3.26 -2 -1 -15 18.91 4.13 -2 -1 -15 12.17 5.22 -2 -1 -15 6.73 7.69 -2 -1 -15 14.61 6.34 -2 -1 -15 14.06 6.39 2 1 15 21.17 4.36 2 1 15 30.38 8.33 2 1 15 15.11 6.15 -3 -1 -15 -2.03 2.72 -3 -1 -15 1.51 5.03 -3 -1 -15 -5.97 5.50 -3 -1 -15 -0.40 4.18 3 1 15 -0.53 4.69 3 1 15 1.84 4.81 -4 -1 -15 24.01 4.79 -4 -1 -15 12.53 5.55 -4 -1 -15 19.37 7.06 4 1 15 17.33 5.88 4 1 15 12.53 6.08 -5 -1 -15 260.43 17.11 -5 -1 -15 261.26 12.94 -5 -1 -15 259.90 16.52 5 1 15 267.69 20.11 5 1 15 245.72 13.15 -6 -1 -15 15.05 4.38 -6 -1 -15 15.30 6.59 -6 -1 -15 13.96 5.16 6 1 15 26.60 7.66 6 1 15 21.77 4.64 -7 -1 -15 60.01 10.63 -7 -1 -15 88.92 10.90 -7 -1 -15 83.13 8.51 7 1 15 57.79 6.29 7 1 15 93.99 18.40 4 -2 -15 67.98 11.87 4 -2 -15 68.98 14.89 4 -2 -15 62.50 10.30 -4 2 15 37.12 9.84 -4 2 15 64.83 12.22 3 -2 -15 68.34 16.59 3 -2 -15 64.91 13.09 3 -2 -15 73.26 11.09 3 -2 -15 34.79 12.18 -3 2 15 25.06 11.10 -3 2 15 50.24 10.92 2 -2 -15 32.23 7.50 2 -2 -15 34.07 8.91 2 -2 -15 28.86 10.23 2 -2 -15 20.13 5.48 -2 2 15 26.05 11.72 -2 2 15 24.46 7.59 -2 2 15 24.11 7.95 1 -2 -15 282.42 16.74 1 -2 -15 302.13 20.30 1 -2 -15 303.42 22.99 1 -2 -15 302.69 16.77 -1 2 15 300.31 21.38 -1 2 15 306.09 18.58 -1 2 15 265.51 25.19 0 -2 -15 26.02 6.16 0 -2 -15 24.64 9.04 0 -2 -15 31.66 8.56 0 2 15 21.07 6.98 0 2 15 18.86 6.91 -1 -2 -15 3.53 3.91 -1 -2 -15 12.63 4.47 -1 -2 -15 11.62 5.87 -1 -2 -15 -0.80 5.82 1 2 15 8.81 6.94 1 2 15 8.96 4.39 1 2 15 3.16 5.24 -2 -2 -15 149.31 16.98 -2 -2 -15 167.14 12.44 -2 -2 -15 173.10 14.70 2 2 15 162.07 12.76 2 2 15 170.29 10.67 2 2 15 154.24 15.37 -3 -2 -15 269.80 16.05 -3 -2 -15 292.68 22.83 -3 -2 -15 278.25 17.87 3 2 15 287.14 20.72 3 2 15 287.70 12.87 3 2 15 257.82 15.92 -4 -2 -15 23.54 6.20 -4 -2 -15 28.83 6.76 4 2 15 32.45 6.72 4 2 15 16.17 6.85 -5 -2 -15 186.12 13.56 -5 -2 -15 171.90 10.38 5 2 15 179.39 10.75 5 2 15 197.21 17.47 -6 -2 -15 114.48 10.97 -6 -2 -15 97.80 10.42 -6 -2 -15 84.58 6.66 6 2 15 83.94 7.73 6 2 15 76.12 13.28 -7 -2 -15 -0.45 4.12 -7 -2 -15 -0.33 3.22 -7 -2 -15 1.06 4.68 7 2 15 0.96 2.79 3 -3 -15 3.98 5.47 3 -3 -15 13.91 11.97 3 -3 -15 2.01 4.10 3 -3 -15 -0.78 6.02 -3 3 15 11.21 7.94 -3 3 15 11.03 5.91 2 -3 -15 21.41 8.31 2 -3 -15 17.46 6.22 2 -3 -15 28.75 8.41 -2 3 15 16.15 7.28 -2 3 15 20.70 7.73 1 -3 -15 156.75 12.74 1 -3 -15 151.16 14.69 1 -3 -15 161.60 11.58 1 -3 -15 115.18 16.22 -1 3 15 151.41 14.09 -1 3 15 152.02 13.96 -1 3 15 161.60 16.63 0 -3 -15 4.05 3.91 0 -3 -15 1.20 6.06 0 -3 -15 6.97 4.88 0 -3 -15 3.09 5.83 0 3 15 4.38 4.63 0 3 15 12.65 5.91 0 3 15 0.29 5.25 -1 -3 -15 85.88 8.52 -1 -3 -15 84.38 16.08 -1 -3 -15 115.06 16.06 1 3 15 114.73 11.76 1 3 15 113.15 15.27 1 3 15 95.03 13.50 -2 -3 -15 99.98 13.25 -2 -3 -15 64.47 12.51 -2 -3 -15 111.51 9.25 2 3 15 102.74 14.65 2 3 15 103.61 9.34 2 3 15 103.74 10.65 -3 -3 -15 458.90 29.16 -3 -3 -15 442.81 19.64 -3 -3 -15 398.83 21.80 3 3 15 461.64 27.00 3 3 15 458.03 19.13 3 3 15 483.90 21.65 -4 -3 -15 274.64 23.07 -4 -3 -15 279.26 14.97 -4 -3 -15 258.98 16.55 4 3 15 255.80 17.04 4 3 15 272.15 12.74 4 3 15 262.38 20.69 -5 -3 -15 14.74 5.06 -5 -3 -15 20.44 6.02 5 3 15 30.69 11.56 5 3 15 12.60 4.06 -6 -3 -15 19.96 6.15 -6 -3 -15 7.62 5.38 -7 -3 -15 3.73 4.89 -7 -3 -15 1.12 4.19 7 3 15 1.65 2.52 -3 4 15 204.12 18.42 -3 4 15 163.56 14.91 2 -4 -15 11.16 7.99 2 -4 -15 12.64 4.50 2 -4 -15 7.65 7.85 2 -4 -15 6.24 5.68 -2 4 15 10.88 7.02 -2 4 15 17.95 8.06 1 -4 -15 37.67 9.55 1 -4 -15 73.00 10.90 1 -4 -15 47.61 6.97 1 -4 -15 62.61 10.74 -1 4 15 48.25 10.08 -1 4 15 48.55 10.39 0 -4 -15 394.31 16.97 0 -4 -15 384.34 26.64 0 -4 -15 399.47 22.82 0 4 15 426.97 30.60 0 4 15 437.78 23.02 0 4 15 424.89 22.23 -1 -4 -15 66.91 13.14 -1 -4 -15 84.63 12.84 1 4 15 82.31 13.40 1 4 15 75.96 10.88 1 4 15 97.17 10.89 -2 -4 -15 76.18 11.81 -2 -4 -15 89.69 17.10 2 4 15 72.36 10.50 2 4 15 89.06 16.06 2 4 15 59.37 9.79 -3 -4 -15 58.16 13.78 -3 -4 -15 52.71 8.95 3 4 15 67.05 10.29 3 4 15 36.37 12.52 3 4 15 72.97 13.48 -4 -4 -15 8.57 8.17 -4 -4 -15 12.03 5.54 4 4 15 8.64 3.89 -5 -4 -15 -7.54 6.47 -5 -4 -15 2.40 4.56 5 4 15 4.61 4.13 5 4 15 -1.12 3.06 -6 -4 -15 -0.01 3.96 6 4 15 4.09 3.31 2 -5 -15 33.93 9.13 -2 5 15 22.50 8.91 1 -5 -15 14.38 8.25 1 -5 -15 22.22 8.77 -1 5 15 18.70 10.60 -1 5 15 38.22 9.90 0 -5 -15 54.83 10.21 0 -5 -15 58.26 13.56 0 5 15 65.08 12.25 0 5 15 65.84 15.20 -1 -5 -15 102.94 13.36 -1 -5 -15 114.75 18.03 1 5 15 93.61 11.26 -2 -5 -15 86.34 15.69 -2 -5 -15 70.15 10.98 2 5 15 89.96 11.98 -3 -5 -15 16.06 10.48 -3 -5 -15 19.92 6.88 3 5 15 16.12 6.26 -4 -5 -15 119.76 17.74 -4 -5 -15 154.60 13.14 4 5 15 151.83 11.32 -5 -5 -15 25.14 9.90 -5 -5 -15 37.79 7.14 5 5 15 24.93 5.82 5 5 15 25.38 5.15 -6 -5 -15 61.52 9.19 0 -6 -15 137.31 14.18 0 -6 -15 110.78 17.66 0 6 15 129.90 14.03 -1 -6 -15 538.39 27.20 -1 -6 -15 515.48 31.39 1 6 15 562.84 27.90 -2 -6 -15 15.46 6.66 -2 -6 -15 5.00 8.60 2 6 15 14.13 7.00 -3 -6 -15 199.23 20.46 -3 -6 -15 198.90 15.58 3 6 15 230.09 16.05 -4 -6 -15 8.58 8.77 4 6 15 -2.89 3.63 0 2 -16 -10.79 4.70 0 2 -16 7.50 8.46 0 2 -16 3.58 4.63 0 2 -16 -3.06 5.92 0 -2 16 -8.92 4.15 -1 2 -16 204.59 17.58 -1 2 -16 201.95 19.78 -1 2 -16 177.93 13.73 -1 2 -16 204.25 17.94 1 -2 16 175.09 14.34 -2 2 -16 160.75 12.81 -2 2 -16 163.45 18.97 -2 2 -16 146.29 14.75 -2 2 -16 153.27 15.96 2 -2 16 144.59 13.22 -3 2 -16 10.36 5.73 -3 2 -16 39.60 9.66 3 -2 16 10.10 5.70 1 1 -16 612.72 25.42 1 1 -16 667.30 31.53 1 1 -16 666.39 31.78 -1 -1 16 619.50 26.41 -1 -1 16 645.05 38.59 0 1 -16 188.44 16.57 0 1 -16 259.05 21.54 0 1 -16 259.30 19.06 0 1 -16 212.64 13.64 0 -1 16 216.13 14.50 -1 1 -16 30.94 11.54 -1 1 -16 25.03 5.58 -1 1 -16 26.64 9.19 -1 1 -16 25.78 8.56 1 -1 16 12.74 5.35 -2 1 -16 34.49 10.20 -2 1 -16 50.00 15.21 -2 1 -16 31.27 6.77 -2 1 -16 24.98 10.54 2 -1 16 49.11 8.31 -3 1 -16 264.37 19.28 -3 1 -16 254.83 14.78 -3 1 -16 237.29 17.77 3 -1 16 205.42 17.18 -4 1 -16 563.59 27.72 1 0 -16 27.27 10.90 1 0 -16 36.20 10.48 1 0 -16 57.55 11.00 1 0 -16 36.37 6.34 -1 0 16 16.63 11.53 0 0 -16 -1.53 5.88 0 0 -16 12.21 4.59 0 0 -16 31.65 11.46 0 0 -16 18.92 7.86 -1 0 -16 7.26 6.05 -1 0 -16 9.12 6.32 -1 0 -16 2.73 3.73 -1 0 -16 7.09 8.44 -2 0 -16 20.82 7.35 -2 0 -16 1.26 8.12 -2 0 -16 2.94 5.26 -2 0 -16 4.42 3.89 -3 0 -16 8.47 8.23 -3 0 -16 9.39 4.62 -3 0 -16 7.65 5.80 -3 0 -16 -2.72 5.41 -4 0 -16 140.76 13.20 -4 0 -16 156.03 14.52 -4 0 -16 122.99 10.09 1 -1 -16 195.21 16.76 1 -1 -16 213.37 20.37 1 -1 -16 229.75 16.39 -1 1 16 236.68 15.27 0 -1 -16 -6.11 6.73 0 -1 -16 0.19 5.14 0 -1 -16 1.80 6.40 0 1 16 18.40 5.06 -1 -1 -16 459.63 29.36 -1 -1 -16 460.93 25.35 -1 -1 -16 470.38 23.38 -1 -1 -16 402.02 16.13 -2 -1 -16 1.33 5.49 -2 -1 -16 11.34 7.87 -2 -1 -16 8.06 3.55 -2 -1 -16 5.66 5.59 -3 -1 -16 168.54 19.47 -3 -1 -16 166.74 14.07 -3 -1 -16 144.31 14.57 -3 -1 -16 151.17 8.93 -4 -1 -16 272.92 12.40 -4 -1 -16 253.59 17.94 -4 -1 -16 284.35 17.92 0 -2 -16 157.97 22.42 0 -2 -16 200.20 17.33 0 -2 -16 152.67 12.99 0 2 16 191.36 13.55 -1 -2 -16 38.01 9.24 -1 -2 -16 43.79 8.10 -1 -2 -16 18.57 7.85 1 2 16 56.69 8.51 -2 -2 -16 1.29 4.21 -2 -2 -16 10.09 8.80 -2 -2 -16 9.12 6.13 -3 -2 -16 174.87 12.96 -3 -2 -16 164.87 19.24 -4 -2 -16 125.23 11.18 -4 -2 -16 117.26 12.29 -4 -2 -16 97.56 16.56 -1 -3 -16 155.56 11.57 -1 -3 -16 148.76 14.65 1 3 16 157.65 12.31 -2 -3 -16 133.45 10.51 -2 -3 -16 125.76 15.74 -2 -3 -16 94.82 15.15 2 3 16 130.23 12.47 -3 -3 -16 77.99 10.66 -3 -3 -16 88.49 8.98 -3 -3 -16 66.53 14.70 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.7236 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71097 10.604 11.063 11.419 88.110 83.796 83.574 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 12290 ####################################################################### # # 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_cu_Esser_MH_838_0m_a _database_code_depnum_ccdc_archive 'CCDC 2057251' loop_ _audit_author_name _audit_author_address 'Mathias Hermann' ;University of Freiburg Germany ; _audit_update_record ; 2021-01-19 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method ; FinalCif V84 by Daniel Kratzert, Freiburg 2021, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C58 H37 Cl O2' _chemical_formula_moiety 'C52 H32 O2, C6 H5 Cl' _chemical_formula_weight 801.32 _chemical_melting_point ? _chemical_absolute_configuration ad _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _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' _cell_length_a 14.086(3) _cell_length_b 13.495(3) _cell_length_c 22.525(5) _cell_angle_alpha 90 _cell_angle_beta 106.657(9) _cell_angle_gamma 90 _cell_volume 4102.0(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9668 _cell_measurement_theta_min 3.276 _cell_measurement_theta_max 67.0895 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_recrystallization_method 'vapor diffusion of MeOH into a PhCl solution at rt' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.298 _exptl_crystal_F_000 1672 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.060 _exptl_absorpt_coefficient_mu 1.179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6332 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.757 _shelx_estimated_absorpt_T_max 0.933 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment N~2~ _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.1 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 111002 _diffrn_reflns_av_unetI/netI 0.0363 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_theta_min 2.047 _diffrn_reflns_theta_max 68.326 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.927 _diffrn_reflns_point_group_measured_fraction_full 0.932 _reflns_number_total 13955 _reflns_number_gt 11600 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.804 _reflns_Friedel_fraction_max 0.866 _reflns_Friedel_fraction_full 0.873 _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 'Bruker BIS V6.2.14 Patch 4/2020-11-09' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details 'displacement parameter restraints were applied on the main molecules' _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^)+(0.0614P)^2^+1.6653P] 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_number_reflns 13955 _refine_ls_number_parameters 1099 _refine_ls_number_restraints 1669 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.1263 _refine_ls_wR_factor_gt 0.1170 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 0.986 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.434 _refine_diff_density_min -0.349 _refine_diff_density_rms 0.046 _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_Flack 0.020(5) _refine_ls_abs_structure_details ; Flack x determined using 4491 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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_ _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 O1_1 O 0.7634(2) 0.1315(2) 0.55102(14) 0.0473(7) Uani 1 1 d . U . . . C1_1 C 1.1930(4) 0.4625(3) 0.2254(2) 0.0489(11) Uani 1 1 d . U . . . O2_1 O 0.8231(2) 0.5186(2) 0.65155(12) 0.0417(7) Uani 1 1 d . U . . . C2_1 C 1.2165(4) 0.5610(4) 0.2157(2) 0.0551(12) Uani 1 1 d . U . . . H2_1 H 1.281105 0.585425 0.235361 0.066 Uiso 1 1 calc R U . . . C3_1 C 1.1472(4) 0.6227(4) 0.1781(2) 0.0549(12) Uani 1 1 d . U . . . H3_1 H 1.164564 0.689298 0.172244 0.066 Uiso 1 1 calc R U . . . C4_1 C 1.0512(4) 0.5888(4) 0.1482(2) 0.0511(11) Uani 1 1 d . U . . . C5_1 C 1.0348(4) 0.4866(3) 0.1485(2) 0.0522(12) Uani 1 1 d . U . . . H5_1 H 0.975591 0.458968 0.122243 0.063 Uiso 1 1 calc R U . . . C6_1 C 1.1054(4) 0.4255(4) 0.1874(2) 0.0525(12) Uani 1 1 d . U . . . H6_1 H 1.092876 0.356383 0.187801 0.063 Uiso 1 1 calc R U . . . C7_1 C 1.2426(3) 0.4088(3) 0.2831(2) 0.0509(11) Uani 1 1 d . U . . . C8_1 C 1.2313(4) 0.3071(3) 0.2902(3) 0.0566(13) Uani 1 1 d . U . . . H8_1 H 1.217119 0.265312 0.254768 0.068 Uiso 1 1 calc R U . . . C9_1 C 1.2406(4) 0.2660(3) 0.3482(2) 0.0538(12) Uani 1 1 d . U . . . H9_1 H 1.233179 0.196530 0.351849 0.065 Uiso 1 1 calc R U . . . C10_1 C 1.2604(3) 0.3249(3) 0.4006(2) 0.0457(10) Uani 1 1 d . U . . . C11_1 C 1.2868(3) 0.4235(3) 0.3946(2) 0.0488(11) Uani 1 1 d . U . . . H11_1 H 1.310721 0.463315 0.430533 0.059 Uiso 1 1 calc R U . . . C12_1 C 1.2785(3) 0.4632(3) 0.3374(2) 0.0516(11) Uani 1 1 d . U . . . H12_1 H 1.297917 0.530037 0.334725 0.062 Uiso 1 1 calc R U . . . C13_1 C 0.9638(4) 0.6555(3) 0.13333(19) 0.0499(11) Uani 1 1 d . U . . . C14_1 C 0.9631(4) 0.7316(3) 0.1751(2) 0.0484(11) Uani 1 1 d . U . . . H14_1 H 1.023970 0.759772 0.198808 0.058 Uiso 1 1 calc R U . . . C15_1 C 0.8750(4) 0.7662(3) 0.1822(2) 0.0482(11) Uani 1 1 d . U . . . H15_1 H 0.876190 0.817743 0.211196 0.058 Uiso 1 1 calc R U . . . C16_1 C 0.7839(4) 0.7272(3) 0.14778(18) 0.0486(11) Uani 1 1 d . U . . . C17_1 C 0.7849(4) 0.6662(4) 0.09792(19) 0.0572(13) Uani 1 1 d . U . . . H17_1 H 0.724251 0.649248 0.068193 0.069 Uiso 1 1 calc R U . . . C18_1 C 0.8742(4) 0.6296(4) 0.0913(2) 0.0584(13) Uani 1 1 d . U . . . H18_1 H 0.873497 0.586808 0.057690 0.070 Uiso 1 1 calc R U . . . C19_1 C 1.2313(3) 0.2951(3) 0.4565(2) 0.0432(10) Uani 1 1 d . U . . . C20_1 C 1.1653(3) 0.2176(3) 0.45454(19) 0.0413(10) Uani 1 1 d . U . . . H20_1 H 1.154162 0.170380 0.421993 0.050 Uiso 1 1 calc R U . . . C21_1 C 1.1157(3) 0.2080(3) 0.49912(19) 0.0456(10) Uani 1 1 d . U . . . H21_1 H 1.071119 0.154143 0.496146 0.055 Uiso 1 1 calc R U . . . C22_1 C 1.1285(3) 0.2737(3) 0.54770(19) 0.0413(10) Uani 1 1 d . U . . . C23_1 C 1.2035(4) 0.3433(4) 0.5536(2) 0.0563(12) Uani 1 1 d . U . . . H23_1 H 1.220857 0.384953 0.589108 0.068 Uiso 1 1 calc R U . . . C24_1 C 1.2527(4) 0.3534(4) 0.5101(2) 0.0589(13) Uani 1 1 d . U . . . H24_1 H 1.303494 0.401960 0.516255 0.071 Uiso 1 1 calc R U . . . C25_1 C 0.6990(3) 0.7292(4) 0.17492(19) 0.0480(11) Uani 1 1 d . U . . . C26_1 C 0.6952(4) 0.7943(4) 0.2217(2) 0.0513(11) Uani 1 1 d . U . . . H26_1 H 0.730027 0.855365 0.225539 0.062 Uiso 1 1 calc R U . . . C27_1 C 0.6418(3) 0.7727(4) 0.2634(2) 0.0481(11) Uani 1 1 d . U . . . H27_1 H 0.641099 0.818783 0.295082 0.058 Uiso 1 1 calc R U . . . C28_1 C 0.5895(3) 0.6846(3) 0.25913(19) 0.0457(11) Uani 1 1 d . U . . . C29_1 C 0.5811(4) 0.6270(4) 0.2061(2) 0.0611(14) Uani 1 1 d . U . . . H29_1 H 0.537469 0.571747 0.198038 0.073 Uiso 1 1 calc R U . . . C30_1 C 0.6349(4) 0.6491(5) 0.1654(2) 0.0659(15) Uani 1 1 d . U . . . H30_1 H 0.627763 0.608449 0.129926 0.079 Uiso 1 1 calc R U . . . C31_1 C 1.0583(3) 0.2786(3) 0.58636(18) 0.0410(10) Uani 1 1 d . U . . . C32_1 C 0.9704(3) 0.2238(3) 0.57010(17) 0.0392(9) Uani 1 1 d . U . . . H32_1 H 0.960327 0.173888 0.539164 0.047 Uiso 1 1 calc R U . . . C33_1 C 0.8978(3) 0.2425(3) 0.59935(17) 0.0386(9) Uani 1 1 d . U . . . C34_1 C 0.9106(3) 0.3157(3) 0.64477(17) 0.0404(10) Uani 1 1 d . U . . . C35_1 C 0.9992(3) 0.3658(4) 0.66421(18) 0.0473(11) Uani 1 1 d . U . . . H35_1 H 1.010285 0.413289 0.696593 0.057 Uiso 1 1 calc R U . . . C36_1 C 1.0717(3) 0.3454(4) 0.63556(18) 0.0474(11) Uani 1 1 d . U . . . H36_1 H 1.133687 0.378363 0.650000 0.057 Uiso 1 1 calc R U . . . C37_1 C 0.5597(3) 0.6426(3) 0.31240(18) 0.0413(10) Uani 1 1 d . U . . . C38_1 C 0.5896(3) 0.6858(3) 0.3709(2) 0.0457(11) Uani 1 1 d . U . . . H38_1 H 0.611294 0.752793 0.374632 0.055 Uiso 1 1 calc R U . . . C39_1 C 0.5885(3) 0.6341(3) 0.42410(19) 0.0422(10) Uani 1 1 d . U . . . H39_1 H 0.608601 0.666475 0.463148 0.051 Uiso 1 1 calc R U . . . C40_1 C 0.5584(3) 0.5351(3) 0.42098(18) 0.0348(9) Uani 1 1 d . U . . . C41_1 C 0.5177(3) 0.4971(3) 0.3622(2) 0.0439(10) Uani 1 1 d . U . . . H41_1 H 0.488853 0.432899 0.358052 0.053 Uiso 1 1 calc R U . . . C42_1 C 0.5175(3) 0.5493(4) 0.3091(2) 0.0457(11) Uani 1 1 d . U . . . H42_1 H 0.487854 0.520400 0.269684 0.055 Uiso 1 1 calc R U . . . C43_1 C 0.7971(3) 0.2004(3) 0.58471(18) 0.0393(10) Uani 1 1 d . U . . . C44_1 C 0.7377(3) 0.2659(3) 0.61827(18) 0.0408(10) Uani 1 1 d . . . . . H44_1 H 0.702693 0.225948 0.642978 0.049 Uiso 1 1 calc R U . . . C45_1 C 0.8127(3) 0.3385(3) 0.65827(18) 0.0425(10) Uani 1 1 d . . . . . H45_1 H 0.817359 0.333749 0.703320 0.051 Uiso 1 1 calc R U . . . C46_1 C 0.5850(3) 0.4700(3) 0.47654(18) 0.0332(9) Uani 1 1 d . U . . . C47_1 C 0.6584(3) 0.4979(3) 0.52951(17) 0.0328(8) Uani 1 1 d . U . . . H47_1 H 0.680863 0.564571 0.534519 0.039 Uiso 1 1 calc R U . . . C48_1 C 0.6989(3) 0.4284(3) 0.57512(16) 0.0320(8) Uani 1 1 d . U . . . C49_1 C 0.6674(3) 0.3297(3) 0.56955(17) 0.0349(9) Uani 1 1 d . U . . . C50_1 C 0.5889(3) 0.3022(3) 0.51949(18) 0.0375(9) Uani 1 1 d . U . . . H50_1 H 0.563242 0.236732 0.516249 0.045 Uiso 1 1 calc R U . . . C51_1 C 0.5485(3) 0.3719(3) 0.47421(19) 0.0373(9) Uani 1 1 d . U . . . H51_1 H 0.493980 0.353217 0.440207 0.045 Uiso 1 1 calc R U . . . C52_1 C 0.7815(3) 0.4417(3) 0.63113(17) 0.0356(9) Uani 1 1 d . U . . . O1_2 O 0.3438(3) 0.0914(3) 1.03945(15) 0.0606(9) Uani 1 1 d . U . . . C1_2 C 0.5650(3) 0.5441(4) 0.6669(2) 0.0479(11) Uani 1 1 d . U . . . O2_2 O 0.4183(3) 0.4512(3) 1.17312(16) 0.0821(13) Uani 1 1 d . U . . . C2_2 C 0.5611(4) 0.6418(4) 0.6858(2) 0.0527(12) Uani 1 1 d . U . . . H2_2 H 0.617549 0.668730 0.715230 0.063 Uiso 1 1 calc R U . . . C3_2 C 0.4791(4) 0.7010(4) 0.6637(2) 0.0588(13) Uani 1 1 d . U . . . H3_2 H 0.480160 0.767116 0.678340 0.071 Uiso 1 1 calc R U . . . C4_2 C 0.3949(4) 0.6658(4) 0.62030(19) 0.0512(11) Uani 1 1 d . U . . . C5_2 C 0.4068(4) 0.5762(4) 0.5915(2) 0.0544(12) Uani 1 1 d . U . . . H5_2 H 0.357568 0.556436 0.555003 0.065 Uiso 1 1 calc R U . . . C6_2 C 0.4870(4) 0.5169(4) 0.6146(2) 0.0526(12) Uani 1 1 d . U . . . H6_2 H 0.490653 0.455388 0.594823 0.063 Uiso 1 1 calc R U . . . C7_2 C 0.6299(3) 0.4724(3) 0.7087(2) 0.0451(11) Uani 1 1 d . U . . . C8_2 C 0.5973(3) 0.3747(4) 0.7133(2) 0.0510(11) Uani 1 1 d . U . . . H8_2 H 0.548920 0.346756 0.678994 0.061 Uiso 1 1 calc R U . . . C9_2 C 0.6331(3) 0.3190(3) 0.7657(2) 0.0485(11) Uani 1 1 d . U . . . H9_2 H 0.609279 0.253298 0.766708 0.058 Uiso 1 1 calc R U . . . C10_2 C 0.7044(3) 0.3568(3) 0.8181(2) 0.0484(11) Uani 1 1 d . U . . . C11_2 C 0.7492(3) 0.4457(3) 0.8086(2) 0.0448(10) Uani 1 1 d . U . . . H11_2 H 0.806534 0.467848 0.839361 0.054 Uiso 1 1 calc R U . . . C12_2 C 0.7133(3) 0.5012(4) 0.7567(2) 0.0484(11) Uani 1 1 d . U . . . H12_2 H 0.745631 0.561579 0.752690 0.058 Uiso 1 1 calc R U . . . C13_2 C 0.2963(4) 0.7063(4) 0.6187(2) 0.0579(12) Uani 1 1 d . U . . . C14_2 C 0.2865(5) 0.7954(4) 0.6494(3) 0.0673(14) Uani 1 1 d . U . . . H14_2 H 0.333762 0.846821 0.652596 0.081 Uiso 1 1 calc R U . . . C15_2 C 0.2110(5) 0.8082(4) 0.6742(2) 0.0636(14) Uani 1 1 d . U . . . H15_2 H 0.207366 0.869065 0.694605 0.076 Uiso 1 1 calc R U . . . C16_2 C 0.1389(4) 0.7386(4) 0.6717(2) 0.0567(12) Uani 1 1 d . U . . . C17_2 C 0.1369(4) 0.6580(4) 0.6308(2) 0.0620(13) Uani 1 1 d . U . . . H17_2 H 0.082362 0.613544 0.621058 0.074 Uiso 1 1 calc R U . . . C18_2 C 0.2145(4) 0.6439(4) 0.6051(2) 0.0595(13) Uani 1 1 d . U . . . H18_2 H 0.211463 0.590173 0.577394 0.071 Uiso 1 1 calc R U . . . C19_2 C 0.7125(3) 0.3164(3) 0.8802(2) 0.0482(11) Uani 1 1 d . U . . . C20_2 C 0.6759(4) 0.2230(4) 0.8905(3) 0.0569(12) Uani 1 1 d . U . . . H20_2 H 0.665390 0.174069 0.858984 0.068 Uiso 1 1 calc R U . . . C21_2 C 0.6550(4) 0.2004(4) 0.9449(3) 0.0570(13) Uani 1 1 d . U . . . H21_2 H 0.632120 0.135732 0.950358 0.068 Uiso 1 1 calc R U . . . C22_2 C 0.6665(3) 0.2700(4) 0.9926(2) 0.0516(11) Uani 1 1 d . U . . . C23_2 C 0.7134(3) 0.3580(4) 0.9855(2) 0.0506(11) Uani 1 1 d . U . . . H23_2 H 0.730924 0.403681 1.018943 0.061 Uiso 1 1 calc R U . . . C24_2 C 0.7351(3) 0.3808(4) 0.9312(2) 0.0495(11) Uani 1 1 d . U . . . H24_2 H 0.766341 0.442254 0.928222 0.059 Uiso 1 1 calc R U . . . C25_2 C 0.0828(4) 0.7315(4) 0.7172(2) 0.0576(12) Uani 1 1 d . U . . . C26_2 C 0.1214(4) 0.7755(4) 0.7756(2) 0.0556(12) Uani 1 1 d . U . . . H26_2 H 0.165175 0.830317 0.780020 0.067 Uiso 1 1 calc R U . . . C27_2 C 0.0965(4) 0.7404(4) 0.8267(2) 0.0549(12) Uani 1 1 d . U . . . H27_2 H 0.125769 0.770506 0.865832 0.066 Uiso 1 1 calc R U . . . C28_2 C 0.0300(3) 0.6622(4) 0.8233(2) 0.0505(11) Uani 1 1 d . U . . . C29_2 C -0.0204(4) 0.6305(4) 0.7630(2) 0.0591(13) Uani 1 1 d . U . . . H29_2 H -0.073795 0.584993 0.757170 0.071 Uiso 1 1 calc R U . . . C30_2 C 0.0061(4) 0.6638(4) 0.7131(3) 0.0627(13) Uani 1 1 d . U . . . H30_2 H -0.029471 0.639773 0.673241 0.075 Uiso 1 1 calc R U . . . C31_2 C 0.6191(3) 0.2582(4) 1.0433(2) 0.0528(12) Uani 1 1 d . U . . . C32_2 C 0.5351(3) 0.1985(3) 1.0357(2) 0.0502(11) Uani 1 1 d . U . . . H32_2 H 0.515051 0.154967 1.001158 0.060 Uiso 1 1 calc R U . . . C33_2 C 0.4816(4) 0.2026(4) 1.0780(2) 0.0521(12) Uani 1 1 d . U . . . C34_2 C 0.5093(4) 0.2652(4) 1.1300(2) 0.0582(13) Uani 1 1 d . U . . . C35_2 C 0.5946(4) 0.3214(4) 1.1403(2) 0.0596(13) Uani 1 1 d . U . . . H35_2 H 0.616185 0.361859 1.176129 0.071 Uiso 1 1 calc R U . . . C36_2 C 0.6478(4) 0.3174(4) 1.0973(2) 0.0558(12) Uani 1 1 d . U . . . H36_2 H 0.706251 0.356295 1.104455 0.067 Uiso 1 1 calc R U . . . C37_2 C 0.0306(3) 0.6031(4) 0.8777(2) 0.0502(11) Uani 1 1 d . U . . . C38_2 C 0.0664(3) 0.6396(4) 0.9385(2) 0.0518(11) Uani 1 1 d . U . . . H38_2 H 0.074211 0.709023 0.945058 0.062 Uiso 1 1 calc R U . . . C39_2 C 0.0900(4) 0.5775(4) 0.9879(2) 0.0554(12) Uani 1 1 d . U . . . H39_2 H 0.112151 0.605293 1.028296 0.066 Uiso 1 1 calc R U . . . C40_2 C 0.0832(3) 0.4738(4) 0.9819(2) 0.0492(11) Uani 1 1 d . U . . . C41_2 C 0.0384(3) 0.4387(4) 0.9216(2) 0.0530(12) Uani 1 1 d . U . . . H41_2 H 0.024960 0.369924 0.915388 0.064 Uiso 1 1 calc R U . . . C42_2 C 0.0137(3) 0.5009(4) 0.8718(2) 0.0513(12) Uani 1 1 d . U . . . H42_2 H -0.015893 0.473897 0.831804 0.062 Uiso 1 1 calc R U . . . C43_2 C 0.3878(4) 0.1529(4) 1.0765(2) 0.0554(13) Uani 1 1 d . U . . . C44_2 C 0.3508(4) 0.1951(4) 1.1290(2) 0.0648(14) Uani 1 1 d . . . . . H44_2 H 0.337754 0.142793 1.157114 0.078 Uiso 1 1 calc R U . . . C45_2 C 0.4302(4) 0.2708(5) 1.1628(2) 0.0671(15) Uani 1 1 d . . . . . H45_2 H 0.456873 0.255536 1.207970 0.081 Uiso 1 1 calc R U . . . C46_2 C 0.1345(4) 0.4040(4) 1.0296(2) 0.0514(12) Uani 1 1 d . U . . . C47_2 C 0.2217(4) 0.4314(4) 1.0735(2) 0.0541(12) Uani 1 1 d . U . . . H47_2 H 0.238945 0.499444 1.080070 0.065 Uiso 1 1 calc R U . . . C48_2 C 0.2831(4) 0.3597(4) 1.1075(2) 0.0562(13) Uani 1 1 d . U . . . C49_2 C 0.2613(4) 0.2584(4) 1.1000(2) 0.0552(12) Uani 1 1 d . U . . . C50_2 C 0.1692(4) 0.2300(4) 1.0614(2) 0.0581(13) Uani 1 1 d . U . . . H50_2 H 0.149266 0.162520 1.058539 0.070 Uiso 1 1 calc R U . . . C51_2 C 0.1078(4) 0.3019(4) 1.0273(2) 0.0514(12) Uani 1 1 d . U . . . H51_2 H 0.044838 0.282494 1.001114 0.062 Uiso 1 1 calc R U . . . C52_2 C 0.3795(4) 0.3731(5) 1.1515(2) 0.0663(15) Uani 1 1 d . U . . . Cl1_3 Cl 0.89143(14) 0.44461(10) 0.48082(6) 0.0831(5) Uani 1 1 d . . . . . C1_3 C 0.9091(4) 0.4863(3) 0.4111(2) 0.0446(11) Uani 1 1 d . . . . . C2_3 C 0.8371(3) 0.5443(3) 0.3728(2) 0.0422(10) Uani 1 1 d . . . . . H2_3 H 0.780028 0.563588 0.384383 0.051 Uiso 1 1 calc R U . . . C3_3 C 0.8497(4) 0.5738(3) 0.3169(2) 0.0471(11) Uani 1 1 d . . . . . H3_3 H 0.800734 0.613536 0.289385 0.057 Uiso 1 1 calc R U . . . C4_3 C 0.9341(4) 0.5457(4) 0.3007(2) 0.0523(12) Uani 1 1 d . . . . . H4_3 H 0.942809 0.566080 0.262244 0.063 Uiso 1 1 calc R U . . . C5_3 C 1.0049(4) 0.4881(4) 0.3407(2) 0.0545(13) Uani 1 1 d . . . . . H5_3 H 1.062361 0.468601 0.329571 0.065 Uiso 1 1 calc R U . . . C6_3 C 0.9934(3) 0.4586(3) 0.3964(2) 0.0513(12) Uani 1 1 d . . . . . H6_3 H 1.042766 0.419735 0.424248 0.062 Uiso 1 1 calc R U . . . Cl1_4 Cl 0.37461(16) 0.42598(13) 0.96691(6) 0.0995(6) Uani 1 1 d . . . . . C1_4 C 0.3774(3) 0.4729(3) 0.8953(2) 0.0459(11) Uani 1 1 d . . . . . C2_4 C 0.4580(3) 0.4553(3) 0.8754(2) 0.0471(11) Uani 1 1 d . . . . . H2_4 H 0.511715 0.417339 0.900104 0.056 Uiso 1 1 calc R U . . . C3_4 C 0.4616(4) 0.4925(4) 0.8198(3) 0.0629(15) Uani 1 1 d . . . . . H3_4 H 0.518312 0.480162 0.806055 0.075 Uiso 1 1 calc R U . . . C4_4 C 0.3848(6) 0.5475(4) 0.7833(3) 0.0743(18) Uani 1 1 d . . . . . H4_4 H 0.387237 0.572700 0.744384 0.089 Uiso 1 1 calc R U . . . C5_4 C 0.3034(5) 0.5652(4) 0.8051(3) 0.075(2) Uani 1 1 d . . . . . H5_4 H 0.250031 0.604045 0.780925 0.090 Uiso 1 1 calc R U . . . C6_4 C 0.2986(4) 0.5277(4) 0.8610(2) 0.0550(13) Uani 1 1 d . . . . . H6_4 H 0.242428 0.539393 0.875426 0.066 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 O1_1 0.061(2) 0.0315(16) 0.0519(17) 0.0019(14) 0.0203(15) 0.0014(14) C1_1 0.065(3) 0.033(2) 0.069(3) -0.009(2) 0.051(2) -0.006(2) O2_1 0.0454(17) 0.0452(18) 0.0358(15) -0.0017(13) 0.0138(13) -0.0025(14) C2_1 0.062(3) 0.046(3) 0.074(3) -0.003(2) 0.045(3) -0.010(2) C3_1 0.075(3) 0.041(3) 0.067(3) -0.002(2) 0.050(3) -0.013(2) C4_1 0.079(3) 0.044(3) 0.046(2) -0.002(2) 0.043(2) -0.012(2) C5_1 0.077(3) 0.043(3) 0.052(3) -0.012(2) 0.043(2) -0.019(2) C6_1 0.080(3) 0.035(3) 0.063(3) -0.010(2) 0.053(3) -0.007(2) C7_1 0.049(3) 0.042(3) 0.079(3) -0.005(2) 0.047(2) -0.002(2) C8_1 0.076(3) 0.036(3) 0.077(3) -0.011(2) 0.052(3) -0.004(2) C9_1 0.069(3) 0.032(2) 0.078(3) -0.008(2) 0.049(3) 0.001(2) C10_1 0.036(2) 0.035(2) 0.072(3) -0.003(2) 0.025(2) 0.0042(18) C11_1 0.033(2) 0.039(3) 0.072(3) -0.009(2) 0.013(2) 0.0017(19) C12_1 0.039(3) 0.035(3) 0.088(3) -0.004(2) 0.029(2) -0.005(2) C13_1 0.077(3) 0.045(3) 0.038(2) 0.0038(19) 0.032(2) -0.013(2) C14_1 0.064(3) 0.041(3) 0.046(2) 0.000(2) 0.025(2) -0.014(2) C15_1 0.070(3) 0.035(2) 0.042(2) 0.0034(19) 0.018(2) -0.004(2) C16_1 0.068(3) 0.045(3) 0.031(2) 0.0130(19) 0.010(2) -0.006(2) C17_1 0.078(3) 0.063(3) 0.028(2) 0.005(2) 0.010(2) -0.015(3) C18_1 0.091(4) 0.056(3) 0.035(2) 0.000(2) 0.028(2) -0.012(3) C19_1 0.036(2) 0.038(2) 0.058(2) -0.0056(19) 0.016(2) 0.0085(18) C20_1 0.044(2) 0.034(2) 0.045(2) -0.0028(18) 0.0106(19) 0.0038(19) C21_1 0.049(3) 0.043(3) 0.043(2) -0.0006(19) 0.010(2) 0.000(2) C22_1 0.040(2) 0.039(2) 0.041(2) 0.0039(18) 0.0056(18) 0.0143(19) C23_1 0.058(3) 0.051(3) 0.062(3) -0.023(2) 0.021(2) 0.000(2) C24_1 0.056(3) 0.052(3) 0.076(3) -0.020(3) 0.031(3) -0.012(2) C25_1 0.051(3) 0.053(3) 0.034(2) 0.018(2) 0.0023(19) 0.001(2) C26_1 0.053(3) 0.043(3) 0.057(3) 0.015(2) 0.013(2) 0.007(2) C27_1 0.053(3) 0.039(3) 0.051(3) 0.009(2) 0.013(2) 0.012(2) C28_1 0.036(2) 0.055(3) 0.039(2) 0.0138(19) 0.0009(19) 0.007(2) C29_1 0.054(3) 0.082(4) 0.038(2) 0.002(2) 0.000(2) -0.026(3) C30_1 0.070(3) 0.089(4) 0.032(2) -0.004(2) 0.004(2) -0.023(3) C31_1 0.044(2) 0.042(2) 0.032(2) 0.0055(17) 0.0029(17) 0.0163(19) C32_1 0.051(3) 0.032(2) 0.033(2) 0.0066(17) 0.0091(18) 0.0117(19) C33_1 0.051(2) 0.033(2) 0.0303(19) 0.0104(16) 0.0094(17) 0.0103(18) C34_1 0.053(3) 0.043(2) 0.0224(18) 0.0103(16) 0.0065(17) 0.012(2) C35_1 0.053(3) 0.058(3) 0.025(2) -0.0009(19) 0.0018(19) 0.010(2) C36_1 0.043(3) 0.059(3) 0.033(2) 0.0012(19) -0.0013(18) 0.006(2) C37_1 0.032(2) 0.046(3) 0.040(2) 0.0042(19) 0.0002(17) 0.0030(19) C38_1 0.047(3) 0.035(2) 0.049(2) 0.0094(18) 0.003(2) 0.0050(19) C39_1 0.049(3) 0.034(2) 0.038(2) 0.0004(18) 0.0045(19) 0.0073(19) C40_1 0.027(2) 0.040(2) 0.039(2) 0.0013(17) 0.0114(17) 0.0058(17) C41_1 0.041(2) 0.044(3) 0.045(2) -0.0017(19) 0.0090(19) -0.0084(19) C42_1 0.039(2) 0.054(3) 0.039(2) -0.001(2) 0.0023(19) -0.002(2) C43_1 0.054(3) 0.030(2) 0.036(2) 0.0106(17) 0.0165(19) 0.0083(18) C44_1 0.057(3) 0.036(2) 0.035(2) 0.0089(17) 0.0224(19) 0.0019(19) C45_1 0.061(3) 0.044(2) 0.0269(19) 0.0071(17) 0.0211(19) 0.008(2) C46_1 0.032(2) 0.033(2) 0.039(2) -0.0013(16) 0.0171(17) 0.0026(16) C47_1 0.038(2) 0.027(2) 0.039(2) -0.0021(16) 0.0191(17) -0.0001(16) C48_1 0.037(2) 0.034(2) 0.0313(18) -0.0007(16) 0.0197(16) 0.0008(16) C49_1 0.043(2) 0.034(2) 0.0352(19) 0.0028(16) 0.0234(17) 0.0034(17) C50_1 0.044(2) 0.031(2) 0.045(2) -0.0057(17) 0.0237(19) -0.0040(18) C51_1 0.034(2) 0.038(2) 0.043(2) -0.0049(17) 0.0164(18) -0.0023(18) C52_1 0.043(2) 0.037(2) 0.0328(19) -0.0002(17) 0.0200(17) -0.0014(18) O1_2 0.069(2) 0.051(2) 0.0503(19) 0.0157(16) -0.0017(17) -0.0105(17) C1_2 0.053(3) 0.058(3) 0.043(2) -0.012(2) 0.031(2) -0.013(2) O2_2 0.083(3) 0.114(3) 0.055(2) -0.046(2) 0.0297(19) -0.053(3) C2_2 0.064(3) 0.055(3) 0.041(2) -0.010(2) 0.017(2) -0.021(2) C3_2 0.082(4) 0.047(3) 0.043(3) 0.010(2) 0.012(2) -0.009(3) C4_2 0.077(3) 0.047(3) 0.029(2) 0.0069(19) 0.016(2) -0.013(2) C5_2 0.062(3) 0.064(3) 0.042(2) -0.010(2) 0.022(2) -0.013(2) C6_2 0.054(3) 0.062(3) 0.048(3) -0.020(2) 0.025(2) -0.015(2) C7_2 0.044(3) 0.052(3) 0.050(2) -0.021(2) 0.032(2) -0.016(2) C8_2 0.046(3) 0.053(3) 0.062(3) -0.021(2) 0.028(2) -0.008(2) C9_2 0.036(2) 0.039(3) 0.077(3) -0.019(2) 0.028(2) -0.0011(19) C10_2 0.040(2) 0.046(3) 0.067(3) -0.010(2) 0.029(2) 0.007(2) C11_2 0.032(2) 0.047(3) 0.062(3) -0.017(2) 0.025(2) -0.0068(19) C12_2 0.045(3) 0.056(3) 0.054(3) -0.013(2) 0.031(2) -0.009(2) C13_2 0.086(4) 0.045(3) 0.044(2) 0.017(2) 0.020(2) 0.010(2) C14_2 0.092(4) 0.045(3) 0.071(3) 0.012(2) 0.034(3) 0.001(3) C15_2 0.092(4) 0.046(3) 0.055(3) 0.017(2) 0.024(3) 0.012(3) C16_2 0.061(3) 0.048(3) 0.051(3) 0.015(2) 0.000(2) 0.019(2) C17_2 0.059(3) 0.068(3) 0.047(3) 0.000(2) -0.005(2) 0.009(3) C18_2 0.065(3) 0.064(3) 0.039(2) -0.003(2) -0.002(2) 0.005(3) C19_2 0.032(2) 0.040(3) 0.076(3) -0.005(2) 0.021(2) 0.0065(19) C20_2 0.050(3) 0.044(3) 0.086(3) -0.005(2) 0.033(3) 0.009(2) C21_2 0.051(3) 0.033(3) 0.088(4) 0.006(2) 0.021(3) 0.010(2) C22_2 0.038(2) 0.048(3) 0.068(3) 0.009(2) 0.013(2) 0.012(2) C23_2 0.041(3) 0.043(3) 0.062(3) 0.001(2) 0.005(2) 0.003(2) C24_2 0.040(3) 0.048(3) 0.062(3) 0.002(2) 0.017(2) 0.002(2) C25_2 0.050(3) 0.054(3) 0.061(3) 0.010(2) 0.002(2) 0.019(2) C26_2 0.050(3) 0.044(3) 0.066(3) 0.000(2) 0.006(2) 0.010(2) C27_2 0.049(3) 0.051(3) 0.065(3) -0.014(2) 0.017(2) 0.005(2) C28_2 0.029(2) 0.049(3) 0.069(3) -0.015(2) 0.007(2) 0.0110(19) C29_2 0.043(3) 0.063(3) 0.063(3) -0.006(2) 0.002(2) 0.004(2) C30_2 0.046(3) 0.068(4) 0.062(3) -0.006(3) -0.003(2) 0.003(2) C31_2 0.045(3) 0.042(3) 0.060(3) 0.017(2) -0.003(2) 0.008(2) C32_2 0.050(3) 0.040(3) 0.054(3) 0.017(2) 0.004(2) 0.005(2) C33_2 0.054(3) 0.045(3) 0.047(2) 0.021(2) -0.002(2) -0.005(2) C34_2 0.064(3) 0.065(3) 0.036(2) 0.022(2) 0.000(2) -0.011(2) C35_2 0.058(3) 0.063(3) 0.044(3) 0.014(2) -0.008(2) -0.013(3) C36_2 0.042(3) 0.062(3) 0.055(3) 0.017(2) 0.000(2) -0.001(2) C37_2 0.033(2) 0.059(3) 0.061(3) -0.018(2) 0.017(2) 0.000(2) C38_2 0.043(3) 0.048(3) 0.070(3) -0.029(2) 0.026(2) -0.007(2) C39_2 0.051(3) 0.066(3) 0.056(3) -0.028(2) 0.026(2) -0.010(2) C40_2 0.047(3) 0.055(3) 0.057(3) -0.028(2) 0.033(2) -0.020(2) C41_2 0.049(3) 0.055(3) 0.059(3) -0.023(2) 0.022(2) -0.017(2) C42_2 0.040(3) 0.056(3) 0.057(3) -0.026(2) 0.013(2) -0.014(2) C43_2 0.063(3) 0.057(3) 0.035(2) 0.021(2) -0.004(2) -0.008(2) C44_2 0.075(3) 0.079(4) 0.040(2) 0.015(2) 0.015(2) -0.031(3) C45_2 0.076(4) 0.093(4) 0.027(2) 0.004(2) 0.006(2) -0.036(3) C46_2 0.058(3) 0.061(3) 0.048(2) -0.025(2) 0.036(2) -0.022(2) C47_2 0.062(3) 0.068(3) 0.045(2) -0.033(2) 0.036(2) -0.032(2) C48_2 0.064(3) 0.076(3) 0.038(2) -0.021(2) 0.030(2) -0.033(3) C49_2 0.061(3) 0.073(3) 0.038(2) -0.010(2) 0.025(2) -0.034(2) C50_2 0.067(3) 0.068(3) 0.047(3) -0.011(2) 0.027(2) -0.033(3) C51_2 0.050(3) 0.066(3) 0.045(2) -0.022(2) 0.024(2) -0.030(2) C52_2 0.076(3) 0.097(4) 0.033(2) -0.024(3) 0.028(2) -0.043(3) Cl1_3 0.1449(14) 0.0542(8) 0.0603(7) 0.0212(7) 0.0452(8) 0.0158(9) C1_3 0.061(3) 0.029(2) 0.044(2) 0.0027(18) 0.015(2) 0.003(2) C2_3 0.046(3) 0.029(2) 0.053(3) -0.0010(19) 0.017(2) 0.0063(19) C3_3 0.063(3) 0.030(2) 0.041(2) 0.0023(18) 0.003(2) 0.002(2) C4_3 0.077(4) 0.040(3) 0.047(3) -0.009(2) 0.029(3) -0.018(3) C5_3 0.044(3) 0.046(3) 0.079(4) -0.015(3) 0.027(3) -0.006(2) C6_3 0.045(3) 0.040(3) 0.062(3) -0.007(2) 0.005(2) 0.011(2) Cl1_4 0.1624(17) 0.0908(12) 0.0506(7) -0.0081(8) 0.0388(9) -0.0499(11) C1_4 0.054(3) 0.041(3) 0.045(2) -0.0084(19) 0.017(2) -0.009(2) C2_4 0.042(3) 0.037(3) 0.059(3) -0.011(2) 0.010(2) 0.001(2) C3_4 0.069(4) 0.052(3) 0.082(4) -0.028(3) 0.045(3) -0.021(3) C4_4 0.134(6) 0.037(3) 0.059(3) -0.007(3) 0.038(4) -0.017(4) C5_4 0.097(5) 0.034(3) 0.066(4) -0.004(2) -0.023(3) 0.020(3) C6_4 0.043(3) 0.053(3) 0.068(3) -0.024(3) 0.015(2) 0.009(2) 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 O1_1 C43_1 1.207(5) . ? C1_1 C6_1 1.377(7) . ? C1_1 C2_1 1.402(7) . ? C1_1 C7_1 1.478(7) . ? O2_1 C52_1 1.216(5) . ? C2_1 C3_1 1.374(7) . ? C2_1 H2_1 0.9500 . ? C3_1 C4_1 1.403(7) . ? C3_1 H3_1 0.9500 . ? C4_1 C5_1 1.398(7) . ? C4_1 C13_1 1.484(7) . ? C5_1 C6_1 1.392(7) . ? C5_1 H5_1 0.9500 . ? C6_1 H6_1 0.9500 . ? C7_1 C12_1 1.391(7) . ? C7_1 C8_1 1.396(7) . ? C8_1 C9_1 1.391(7) . ? C8_1 H8_1 0.9500 . ? C9_1 C10_1 1.384(6) . ? C9_1 H9_1 0.9500 . ? C10_1 C11_1 1.399(6) . ? C10_1 C19_1 1.486(6) . ? C11_1 C12_1 1.368(7) . ? C11_1 H11_1 0.9500 . ? C12_1 H12_1 0.9500 . ? C13_1 C18_1 1.388(7) . ? C13_1 C14_1 1.394(6) . ? C14_1 C15_1 1.379(7) . ? C14_1 H14_1 0.9500 . ? C15_1 C16_1 1.398(7) . ? C15_1 H15_1 0.9500 . ? C16_1 C17_1 1.396(7) . ? C16_1 C25_1 1.491(7) . ? C17_1 C18_1 1.398(8) . ? C17_1 H17_1 0.9500 . ? C18_1 H18_1 0.9500 . ? C19_1 C20_1 1.391(6) . ? C19_1 C24_1 1.399(6) . ? C20_1 C21_1 1.385(6) . ? C20_1 H20_1 0.9500 . ? C21_1 C22_1 1.380(6) . ? C21_1 H21_1 0.9500 . ? C22_1 C23_1 1.391(7) . ? C22_1 C31_1 1.495(6) . ? C23_1 C24_1 1.361(7) . ? C23_1 H23_1 0.9500 . ? C24_1 H24_1 0.9500 . ? C25_1 C26_1 1.385(7) . ? C25_1 C30_1 1.386(7) . ? C26_1 C27_1 1.391(7) . ? C26_1 H26_1 0.9500 . ? C27_1 C28_1 1.387(7) . ? C27_1 H27_1 0.9500 . ? C28_1 C29_1 1.401(7) . ? C28_1 C37_1 1.492(6) . ? C29_1 C30_1 1.380(7) . ? C29_1 H29_1 0.9500 . ? C30_1 H30_1 0.9500 . ? C31_1 C32_1 1.398(6) . ? C31_1 C36_1 1.399(6) . ? C32_1 C33_1 1.389(6) . ? C32_1 H32_1 0.9500 . ? C33_1 C34_1 1.396(6) . ? C33_1 C43_1 1.475(6) . ? C34_1 C35_1 1.376(7) . ? C34_1 C45_1 1.526(6) . ? C35_1 C36_1 1.384(6) . ? C35_1 H35_1 0.9500 . ? C36_1 H36_1 0.9500 . ? C37_1 C42_1 1.385(6) . ? C37_1 C38_1 1.392(6) . ? C38_1 C39_1 1.391(6) . ? C38_1 H38_1 0.9500 . ? C39_1 C40_1 1.397(6) . ? C39_1 H39_1 0.9500 . ? C40_1 C41_1 1.381(6) . ? C40_1 C46_1 1.487(5) . ? C41_1 C42_1 1.388(6) . ? C41_1 H41_1 0.9500 . ? C42_1 H42_1 0.9500 . ? C43_1 C44_1 1.554(6) . ? C44_1 C49_1 1.518(6) . ? C44_1 C45_1 1.531(6) . ? C44_1 H44_1 1.0000 . ? C45_1 C52_1 1.535(6) . ? C45_1 H45_1 1.0000 . ? C46_1 C47_1 1.388(5) . ? C46_1 C51_1 1.415(6) . ? C47_1 C48_1 1.387(5) . ? C47_1 H47_1 0.9500 . ? C48_1 C49_1 1.399(6) . ? C48_1 C52_1 1.461(5) . ? C49_1 C50_1 1.384(6) . ? C50_1 C51_1 1.384(6) . ? C50_1 H50_1 0.9500 . ? C51_1 H51_1 0.9500 . ? O1_2 C43_2 1.214(6) . ? C1_2 C2_2 1.390(7) . ? C1_2 C6_2 1.411(6) . ? C1_2 C7_2 1.472(7) . ? O2_2 C52_2 1.222(7) . ? C2_2 C3_2 1.375(7) . ? C2_2 H2_2 0.9500 . ? C3_2 C4_2 1.387(7) . ? C3_2 H3_2 0.9500 . ? C4_2 C5_2 1.404(7) . ? C4_2 C13_2 1.484(8) . ? C5_2 C6_2 1.360(7) . ? C5_2 H5_2 0.9500 . ? C6_2 H6_2 0.9500 . ? C7_2 C12_2 1.403(6) . ? C7_2 C8_2 1.410(7) . ? C8_2 C9_2 1.367(7) . ? C8_2 H8_2 0.9500 . ? C9_2 C10_2 1.410(6) . ? C9_2 H9_2 0.9500 . ? C10_2 C11_2 1.400(7) . ? C10_2 C19_2 1.476(7) . ? C11_2 C12_2 1.359(7) . ? C11_2 H11_2 0.9500 . ? C12_2 H12_2 0.9500 . ? C13_2 C18_2 1.388(8) . ? C13_2 C14_2 1.413(8) . ? C14_2 C15_2 1.347(8) . ? C14_2 H14_2 0.9500 . ? C15_2 C16_2 1.372(8) . ? C15_2 H15_2 0.9500 . ? C16_2 C17_2 1.420(7) . ? C16_2 C25_2 1.466(8) . ? C17_2 C18_2 1.388(8) . ? C17_2 H17_2 0.9500 . ? C18_2 H18_2 0.9500 . ? C19_2 C24_2 1.403(7) . ? C19_2 C20_2 1.406(7) . ? C20_2 C21_2 1.374(7) . ? C20_2 H20_2 0.9500 . ? C21_2 C22_2 1.400(7) . ? C21_2 H21_2 0.9500 . ? C22_2 C23_2 1.391(7) . ? C22_2 C31_2 1.488(7) . ? C23_2 C24_2 1.376(7) . ? C23_2 H23_2 0.9500 . ? C24_2 H24_2 0.9500 . ? C25_2 C30_2 1.398(8) . ? C25_2 C26_2 1.403(7) . ? C26_2 C27_2 1.380(7) . ? C26_2 H26_2 0.9500 . ? C27_2 C28_2 1.398(7) . ? C27_2 H27_2 0.9500 . ? C28_2 C29_2 1.407(7) . ? C28_2 C37_2 1.461(7) . ? C29_2 C30_2 1.360(8) . ? C29_2 H29_2 0.9500 . ? C30_2 H30_2 0.9500 . ? C31_2 C32_2 1.401(7) . ? C31_2 C36_2 1.415(7) . ? C32_2 C33_2 1.376(7) . ? C32_2 H32_2 0.9500 . ? C33_2 C34_2 1.405(7) . ? C33_2 C43_2 1.474(7) . ? C34_2 C35_2 1.382(7) . ? C34_2 C45_2 1.506(8) . ? C35_2 C36_2 1.385(8) . ? C35_2 H35_2 0.9500 . ? C36_2 H36_2 0.9500 . ? C37_2 C42_2 1.399(7) . ? C37_2 C38_2 1.405(6) . ? C38_2 C39_2 1.356(7) . ? C38_2 H38_2 0.9500 . ? C39_2 C40_2 1.407(7) . ? C39_2 H39_2 0.9500 . ? C40_2 C41_2 1.406(6) . ? C40_2 C46_2 1.455(7) . ? C41_2 C42_2 1.363(7) . ? C41_2 H41_2 0.9500 . ? C42_2 H42_2 0.9500 . ? C43_2 C44_2 1.531(8) . ? C44_2 C49_2 1.508(8) . ? C44_2 C45_2 1.545(7) . ? C44_2 H44_2 1.0000 . ? C45_2 C52_2 1.542(9) . ? C45_2 H45_2 1.0000 . ? C46_2 C47_2 1.389(7) . ? C46_2 C51_2 1.426(7) . ? C47_2 C48_2 1.375(8) . ? C47_2 H47_2 0.9500 . ? C48_2 C49_2 1.400(7) . ? C48_2 C52_2 1.445(7) . ? C49_2 C50_2 1.392(7) . ? C50_2 C51_2 1.377(8) . ? C50_2 H50_2 0.9500 . ? C51_2 H51_2 0.9500 . ? Cl1_3 C1_3 1.751(4) . ? C1_3 C2_3 1.373(6) . ? C1_3 C6_3 1.374(7) . ? C2_3 C3_3 1.379(6) . ? C2_3 H2_3 0.9500 . ? C3_3 C4_3 1.393(7) . ? C3_3 H3_3 0.9500 . ? C4_3 C5_3 1.377(7) . ? C4_3 H4_3 0.9500 . ? C5_3 C6_3 1.368(7) . ? C5_3 H5_3 0.9500 . ? C6_3 H6_3 0.9500 . ? Cl1_4 C1_4 1.744(5) . ? C1_4 C2_4 1.356(6) . ? C1_4 C6_4 1.372(7) . ? C2_4 C3_4 1.364(7) . ? C2_4 H2_4 0.9500 . ? C3_4 C4_4 1.374(9) . ? C3_4 H3_4 0.9500 . ? C4_4 C5_4 1.392(9) . ? C4_4 H4_4 0.9500 . ? C5_4 C6_4 1.377(8) . ? C5_4 H5_4 0.9500 . ? C6_4 H6_4 0.9500 . ? 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 C6_1 C1_1 C2_1 117.1(5) . . ? C6_1 C1_1 C7_1 118.8(4) . . ? C2_1 C1_1 C7_1 121.9(5) . . ? C3_1 C2_1 C1_1 120.9(5) . . ? C3_1 C2_1 H2_1 119.6 . . ? C1_1 C2_1 H2_1 119.6 . . ? C2_1 C3_1 C4_1 120.9(4) . . ? C2_1 C3_1 H3_1 119.5 . . ? C4_1 C3_1 H3_1 119.5 . . ? C5_1 C4_1 C3_1 117.2(5) . . ? C5_1 C4_1 C13_1 118.1(5) . . ? C3_1 C4_1 C13_1 122.2(4) . . ? C6_1 C5_1 C4_1 119.9(5) . . ? C6_1 C5_1 H5_1 120.1 . . ? C4_1 C5_1 H5_1 120.1 . . ? C1_1 C6_1 C5_1 121.8(4) . . ? C1_1 C6_1 H6_1 119.1 . . ? C5_1 C6_1 H6_1 119.1 . . ? C12_1 C7_1 C8_1 116.3(5) . . ? C12_1 C7_1 C1_1 118.5(4) . . ? C8_1 C7_1 C1_1 122.8(5) . . ? C9_1 C8_1 C7_1 121.0(5) . . ? C9_1 C8_1 H8_1 119.5 . . ? C7_1 C8_1 H8_1 119.5 . . ? C10_1 C9_1 C8_1 121.0(4) . . ? C10_1 C9_1 H9_1 119.5 . . ? C8_1 C9_1 H9_1 119.5 . . ? C9_1 C10_1 C11_1 117.2(4) . . ? C9_1 C10_1 C19_1 122.1(4) . . ? C11_1 C10_1 C19_1 119.0(4) . . ? C12_1 C11_1 C10_1 120.7(5) . . ? C12_1 C11_1 H11_1 119.6 . . ? C10_1 C11_1 H11_1 119.6 . . ? C11_1 C12_1 C7_1 122.2(4) . . ? C11_1 C12_1 H12_1 118.9 . . ? C7_1 C12_1 H12_1 118.9 . . ? C18_1 C13_1 C14_1 117.7(5) . . ? C18_1 C13_1 C4_1 122.4(4) . . ? C14_1 C13_1 C4_1 117.4(4) . . ? C15_1 C14_1 C13_1 120.6(5) . . ? C15_1 C14_1 H14_1 119.7 . . ? C13_1 C14_1 H14_1 119.7 . . ? C14_1 C15_1 C16_1 121.4(4) . . ? C14_1 C15_1 H15_1 119.3 . . ? C16_1 C15_1 H15_1 119.3 . . ? C17_1 C16_1 C15_1 116.7(5) . . ? C17_1 C16_1 C25_1 122.3(4) . . ? C15_1 C16_1 C25_1 118.8(4) . . ? C16_1 C17_1 C18_1 120.7(5) . . ? C16_1 C17_1 H17_1 119.6 . . ? C18_1 C17_1 H17_1 119.6 . . ? C13_1 C18_1 C17_1 120.5(5) . . ? C13_1 C18_1 H18_1 119.7 . . ? C17_1 C18_1 H18_1 119.7 . . ? C20_1 C19_1 C24_1 115.3(4) . . ? C20_1 C19_1 C10_1 121.3(4) . . ? C24_1 C19_1 C10_1 122.3(4) . . ? C21_1 C20_1 C19_1 121.3(4) . . ? C21_1 C20_1 H20_1 119.4 . . ? C19_1 C20_1 H20_1 119.4 . . ? C22_1 C21_1 C20_1 122.4(4) . . ? C22_1 C21_1 H21_1 118.8 . . ? C20_1 C21_1 H21_1 118.8 . . ? C21_1 C22_1 C23_1 115.7(4) . . ? C21_1 C22_1 C31_1 122.1(4) . . ? C23_1 C22_1 C31_1 121.7(4) . . ? C24_1 C23_1 C22_1 121.9(4) . . ? C24_1 C23_1 H23_1 119.0 . . ? C22_1 C23_1 H23_1 119.0 . . ? C23_1 C24_1 C19_1 122.5(5) . . ? C23_1 C24_1 H24_1 118.8 . . ? C19_1 C24_1 H24_1 118.8 . . ? C26_1 C25_1 C30_1 116.6(5) . . ? C26_1 C25_1 C16_1 122.3(4) . . ? C30_1 C25_1 C16_1 119.1(5) . . ? C25_1 C26_1 C27_1 121.8(5) . . ? C25_1 C26_1 H26_1 119.1 . . ? C27_1 C26_1 H26_1 119.1 . . ? C28_1 C27_1 C26_1 120.9(5) . . ? C28_1 C27_1 H27_1 119.6 . . ? C26_1 C27_1 H27_1 119.6 . . ? C27_1 C28_1 C29_1 116.6(4) . . ? C27_1 C28_1 C37_1 122.5(4) . . ? C29_1 C28_1 C37_1 120.0(4) . . ? C30_1 C29_1 C28_1 121.2(5) . . ? C30_1 C29_1 H29_1 119.4 . . ? C28_1 C29_1 H29_1 119.4 . . ? C29_1 C30_1 C25_1 121.6(5) . . ? C29_1 C30_1 H30_1 119.2 . . ? C25_1 C30_1 H30_1 119.2 . . ? C32_1 C31_1 C36_1 117.2(4) . . ? C32_1 C31_1 C22_1 120.6(4) . . ? C36_1 C31_1 C22_1 121.8(4) . . ? C33_1 C32_1 C31_1 119.8(4) . . ? C33_1 C32_1 H32_1 120.1 . . ? C31_1 C32_1 H32_1 120.1 . . ? C32_1 C33_1 C34_1 121.2(4) . . ? C32_1 C33_1 C43_1 127.9(4) . . ? C34_1 C33_1 C43_1 110.5(4) . . ? C35_1 C34_1 C33_1 119.7(4) . . ? C35_1 C34_1 C45_1 128.8(4) . . ? C33_1 C34_1 C45_1 110.7(4) . . ? C34_1 C35_1 C36_1 118.5(4) . . ? C34_1 C35_1 H35_1 120.7 . . ? C36_1 C35_1 H35_1 120.7 . . ? C35_1 C36_1 C31_1 123.2(4) . . ? C35_1 C36_1 H36_1 118.4 . . ? C31_1 C36_1 H36_1 118.4 . . ? C42_1 C37_1 C38_1 116.1(4) . . ? C42_1 C37_1 C28_1 121.2(4) . . ? C38_1 C37_1 C28_1 121.6(4) . . ? C39_1 C38_1 C37_1 122.0(4) . . ? C39_1 C38_1 H38_1 119.0 . . ? C37_1 C38_1 H38_1 119.0 . . ? C38_1 C39_1 C40_1 121.0(4) . . ? C38_1 C39_1 H39_1 119.5 . . ? C40_1 C39_1 H39_1 119.5 . . ? C41_1 C40_1 C39_1 116.1(4) . . ? C41_1 C40_1 C46_1 121.5(4) . . ? C39_1 C40_1 C46_1 121.6(4) . . ? C40_1 C41_1 C42_1 122.4(4) . . ? C40_1 C41_1 H41_1 118.8 . . ? C42_1 C41_1 H41_1 118.8 . . ? C37_1 C42_1 C41_1 121.4(4) . . ? C37_1 C42_1 H42_1 119.3 . . ? C41_1 C42_1 H42_1 119.3 . . ? O1_1 C43_1 C33_1 128.1(4) . . ? O1_1 C43_1 C44_1 125.0(4) . . ? C33_1 C43_1 C44_1 106.8(4) . . ? C49_1 C44_1 C45_1 105.1(3) . . ? C49_1 C44_1 C43_1 107.6(3) . . ? C45_1 C44_1 C43_1 105.8(4) . . ? C49_1 C44_1 H44_1 112.6 . . ? C45_1 C44_1 H44_1 112.6 . . ? C43_1 C44_1 H44_1 112.6 . . ? C34_1 C45_1 C44_1 105.3(3) . . ? C34_1 C45_1 C52_1 106.0(3) . . ? C44_1 C45_1 C52_1 106.0(3) . . ? C34_1 C45_1 H45_1 112.9 . . ? C44_1 C45_1 H45_1 112.9 . . ? C52_1 C45_1 H45_1 112.9 . . ? C47_1 C46_1 C51_1 117.3(4) . . ? C47_1 C46_1 C40_1 120.6(4) . . ? C51_1 C46_1 C40_1 121.4(4) . . ? C48_1 C47_1 C46_1 120.0(4) . . ? C48_1 C47_1 H47_1 120.0 . . ? C46_1 C47_1 H47_1 120.0 . . ? C47_1 C48_1 C49_1 121.7(4) . . ? C47_1 C48_1 C52_1 127.8(4) . . ? C49_1 C48_1 C52_1 110.3(3) . . ? C50_1 C49_1 C48_1 119.1(4) . . ? C50_1 C49_1 C44_1 129.8(4) . . ? C48_1 C49_1 C44_1 110.6(4) . . ? C49_1 C50_1 C51_1 118.8(4) . . ? C49_1 C50_1 H50_1 120.6 . . ? C51_1 C50_1 H50_1 120.6 . . ? C50_1 C51_1 C46_1 122.6(4) . . ? C50_1 C51_1 H51_1 118.7 . . ? C46_1 C51_1 H51_1 118.7 . . ? O2_1 C52_1 C48_1 127.6(4) . . ? O2_1 C52_1 C45_1 124.9(4) . . ? C48_1 C52_1 C45_1 107.4(3) . . ? C2_2 C1_2 C6_2 114.4(5) . . ? C2_2 C1_2 C7_2 120.0(4) . . ? C6_2 C1_2 C7_2 123.8(4) . . ? C3_2 C2_2 C1_2 122.9(5) . . ? C3_2 C2_2 H2_2 118.5 . . ? C1_2 C2_2 H2_2 118.5 . . ? C2_2 C3_2 C4_2 121.0(5) . . ? C2_2 C3_2 H3_2 119.5 . . ? C4_2 C3_2 H3_2 119.5 . . ? C3_2 C4_2 C5_2 115.4(5) . . ? C3_2 C4_2 C13_2 119.7(5) . . ? C5_2 C4_2 C13_2 122.8(5) . . ? C6_2 C5_2 C4_2 121.8(5) . . ? C6_2 C5_2 H5_2 119.1 . . ? C4_2 C5_2 H5_2 119.1 . . ? C5_2 C6_2 C1_2 121.9(5) . . ? C5_2 C6_2 H6_2 119.0 . . ? C1_2 C6_2 H6_2 119.0 . . ? C12_2 C7_2 C8_2 114.9(5) . . ? C12_2 C7_2 C1_2 122.6(4) . . ? C8_2 C7_2 C1_2 120.4(4) . . ? C9_2 C8_2 C7_2 122.0(5) . . ? C9_2 C8_2 H8_2 119.0 . . ? C7_2 C8_2 H8_2 119.0 . . ? C8_2 C9_2 C10_2 121.4(4) . . ? C8_2 C9_2 H9_2 119.3 . . ? C10_2 C9_2 H9_2 119.3 . . ? C11_2 C10_2 C9_2 115.2(4) . . ? C11_2 C10_2 C19_2 123.2(4) . . ? C9_2 C10_2 C19_2 120.2(4) . . ? C12_2 C11_2 C10_2 122.2(4) . . ? C12_2 C11_2 H11_2 118.9 . . ? C10_2 C11_2 H11_2 118.9 . . ? C11_2 C12_2 C7_2 122.1(4) . . ? C11_2 C12_2 H12_2 118.9 . . ? C7_2 C12_2 H12_2 118.9 . . ? C18_2 C13_2 C14_2 115.7(5) . . ? C18_2 C13_2 C4_2 119.6(5) . . ? C14_2 C13_2 C4_2 121.6(5) . . ? C15_2 C14_2 C13_2 120.7(6) . . ? C15_2 C14_2 H14_2 119.6 . . ? C13_2 C14_2 H14_2 119.6 . . ? C14_2 C15_2 C16_2 123.9(6) . . ? C14_2 C15_2 H15_2 118.0 . . ? C16_2 C15_2 H15_2 118.0 . . ? C15_2 C16_2 C17_2 115.3(5) . . ? C15_2 C16_2 C25_2 123.9(5) . . ? C17_2 C16_2 C25_2 119.3(5) . . ? C18_2 C17_2 C16_2 120.2(5) . . ? C18_2 C17_2 H17_2 119.9 . . ? C16_2 C17_2 H17_2 119.9 . . ? C13_2 C18_2 C17_2 121.8(5) . . ? C13_2 C18_2 H18_2 119.1 . . ? C17_2 C18_2 H18_2 119.1 . . ? C24_2 C19_2 C20_2 115.4(5) . . ? C24_2 C19_2 C10_2 119.0(4) . . ? C20_2 C19_2 C10_2 123.8(4) . . ? C21_2 C20_2 C19_2 121.9(5) . . ? C21_2 C20_2 H20_2 119.0 . . ? C19_2 C20_2 H20_2 119.0 . . ? C20_2 C21_2 C22_2 121.8(5) . . ? C20_2 C21_2 H21_2 119.1 . . ? C22_2 C21_2 H21_2 119.1 . . ? C23_2 C22_2 C21_2 116.1(5) . . ? C23_2 C22_2 C31_2 120.8(5) . . ? C21_2 C22_2 C31_2 122.5(5) . . ? C24_2 C23_2 C22_2 121.8(5) . . ? C24_2 C23_2 H23_2 119.1 . . ? C22_2 C23_2 H23_2 119.1 . . ? C23_2 C24_2 C19_2 122.2(5) . . ? C23_2 C24_2 H24_2 118.9 . . ? C19_2 C24_2 H24_2 118.9 . . ? C30_2 C25_2 C26_2 115.1(5) . . ? C30_2 C25_2 C16_2 123.9(5) . . ? C26_2 C25_2 C16_2 119.1(5) . . ? C27_2 C26_2 C25_2 120.9(5) . . ? C27_2 C26_2 H26_2 119.5 . . ? C25_2 C26_2 H26_2 119.5 . . ? C26_2 C27_2 C28_2 122.7(5) . . ? C26_2 C27_2 H27_2 118.7 . . ? C28_2 C27_2 H27_2 118.7 . . ? C27_2 C28_2 C29_2 115.3(5) . . ? C27_2 C28_2 C37_2 121.6(4) . . ? C29_2 C28_2 C37_2 121.5(5) . . ? C30_2 C29_2 C28_2 121.1(5) . . ? C30_2 C29_2 H29_2 119.5 . . ? C28_2 C29_2 H29_2 119.5 . . ? C29_2 C30_2 C25_2 123.4(5) . . ? C29_2 C30_2 H30_2 118.3 . . ? C25_2 C30_2 H30_2 118.3 . . ? C32_2 C31_2 C36_2 117.0(5) . . ? C32_2 C31_2 C22_2 121.1(5) . . ? C36_2 C31_2 C22_2 121.3(5) . . ? C33_2 C32_2 C31_2 120.2(5) . . ? C33_2 C32_2 H32_2 119.9 . . ? C31_2 C32_2 H32_2 119.9 . . ? C32_2 C33_2 C34_2 121.7(5) . . ? C32_2 C33_2 C43_2 129.2(5) . . ? C34_2 C33_2 C43_2 109.0(5) . . ? C35_2 C34_2 C33_2 119.3(5) . . ? C35_2 C34_2 C45_2 128.3(5) . . ? C33_2 C34_2 C45_2 111.8(4) . . ? C34_2 C35_2 C36_2 118.7(5) . . ? C34_2 C35_2 H35_2 120.7 . . ? C36_2 C35_2 H35_2 120.7 . . ? C35_2 C36_2 C31_2 123.0(5) . . ? C35_2 C36_2 H36_2 118.5 . . ? C31_2 C36_2 H36_2 118.5 . . ? C42_2 C37_2 C38_2 116.2(5) . . ? C42_2 C37_2 C28_2 119.9(4) . . ? C38_2 C37_2 C28_2 122.6(5) . . ? C39_2 C38_2 C37_2 121.2(5) . . ? C39_2 C38_2 H38_2 119.4 . . ? C37_2 C38_2 H38_2 119.4 . . ? C38_2 C39_2 C40_2 122.8(4) . . ? C38_2 C39_2 H39_2 118.6 . . ? C40_2 C39_2 H39_2 118.6 . . ? C41_2 C40_2 C39_2 115.3(5) . . ? C41_2 C40_2 C46_2 119.0(4) . . ? C39_2 C40_2 C46_2 124.6(4) . . ? C42_2 C41_2 C40_2 121.7(5) . . ? C42_2 C41_2 H41_2 119.1 . . ? C40_2 C41_2 H41_2 119.1 . . ? C41_2 C42_2 C37_2 122.1(4) . . ? C41_2 C42_2 H42_2 118.9 . . ? C37_2 C42_2 H42_2 118.9 . . ? O1_2 C43_2 C33_2 127.2(5) . . ? O1_2 C43_2 C44_2 124.4(5) . . ? C33_2 C43_2 C44_2 108.4(4) . . ? C49_2 C44_2 C43_2 107.8(4) . . ? C49_2 C44_2 C45_2 103.6(5) . . ? C43_2 C44_2 C45_2 105.5(4) . . ? C49_2 C44_2 H44_2 113.1 . . ? C43_2 C44_2 H44_2 113.1 . . ? C45_2 C44_2 H44_2 113.1 . . ? C34_2 C45_2 C52_2 109.6(4) . . ? C34_2 C45_2 C44_2 104.9(4) . . ? C52_2 C45_2 C44_2 106.0(5) . . ? C34_2 C45_2 H45_2 112.0 . . ? C52_2 C45_2 H45_2 112.0 . . ? C44_2 C45_2 H45_2 112.0 . . ? C47_2 C46_2 C51_2 117.0(5) . . ? C47_2 C46_2 C40_2 120.3(4) . . ? C51_2 C46_2 C40_2 121.9(4) . . ? C48_2 C47_2 C46_2 119.7(5) . . ? C48_2 C47_2 H47_2 120.1 . . ? C46_2 C47_2 H47_2 120.1 . . ? C47_2 C48_2 C49_2 122.6(5) . . ? C47_2 C48_2 C52_2 127.7(5) . . ? C49_2 C48_2 C52_2 109.6(5) . . ? C50_2 C49_2 C48_2 118.5(5) . . ? C50_2 C49_2 C44_2 128.8(5) . . ? C48_2 C49_2 C44_2 112.0(4) . . ? C51_2 C50_2 C49_2 118.6(5) . . ? C51_2 C50_2 H50_2 120.7 . . ? C49_2 C50_2 H50_2 120.7 . . ? C50_2 C51_2 C46_2 122.9(5) . . ? C50_2 C51_2 H51_2 118.6 . . ? C46_2 C51_2 H51_2 118.6 . . ? O2_2 C52_2 C48_2 127.3(6) . . ? O2_2 C52_2 C45_2 125.0(5) . . ? C48_2 C52_2 C45_2 107.5(5) . . ? C2_3 C1_3 C6_3 122.5(4) . . ? C2_3 C1_3 Cl1_3 118.6(4) . . ? C6_3 C1_3 Cl1_3 119.0(4) . . ? C1_3 C2_3 C3_3 118.2(4) . . ? C1_3 C2_3 H2_3 120.9 . . ? C3_3 C2_3 H2_3 120.9 . . ? C2_3 C3_3 C4_3 120.2(4) . . ? C2_3 C3_3 H3_3 119.9 . . ? C4_3 C3_3 H3_3 119.9 . . ? C5_3 C4_3 C3_3 119.7(4) . . ? C5_3 C4_3 H4_3 120.1 . . ? C3_3 C4_3 H4_3 120.1 . . ? C6_3 C5_3 C4_3 120.6(5) . . ? C6_3 C5_3 H5_3 119.7 . . ? C4_3 C5_3 H5_3 119.7 . . ? C5_3 C6_3 C1_3 118.7(4) . . ? C5_3 C6_3 H6_3 120.6 . . ? C1_3 C6_3 H6_3 120.6 . . ? C2_4 C1_4 C6_4 121.9(4) . . ? C2_4 C1_4 Cl1_4 119.0(4) . . ? C6_4 C1_4 Cl1_4 119.1(4) . . ? C1_4 C2_4 C3_4 119.6(5) . . ? C1_4 C2_4 H2_4 120.2 . . ? C3_4 C2_4 H2_4 120.2 . . ? C2_4 C3_4 C4_4 121.2(5) . . ? C2_4 C3_4 H3_4 119.4 . . ? C4_4 C3_4 H3_4 119.4 . . ? C3_4 C4_4 C5_4 118.0(5) . . ? C3_4 C4_4 H4_4 121.0 . . ? C5_4 C4_4 H4_4 121.0 . . ? C6_4 C5_4 C4_4 121.5(5) . . ? C6_4 C5_4 H5_4 119.3 . . ? C4_4 C5_4 H5_4 119.3 . . ? C1_4 C6_4 C5_4 117.9(5) . . ? C1_4 C6_4 H6_4 121.1 . . ? C5_4 C6_4 H6_4 121.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6_1 C1_1 C2_1 C3_1 11.6(6) . . . . ? C7_1 C1_1 C2_1 C3_1 -151.6(4) . . . . ? C1_1 C2_1 C3_1 C4_1 -0.2(7) . . . . ? C2_1 C3_1 C4_1 C5_1 -11.9(6) . . . . ? C2_1 C3_1 C4_1 C13_1 150.1(4) . . . . ? C3_1 C4_1 C5_1 C6_1 12.6(6) . . . . ? C13_1 C4_1 C5_1 C6_1 -150.2(4) . . . . ? C2_1 C1_1 C6_1 C5_1 -10.9(6) . . . . ? C7_1 C1_1 C6_1 C5_1 152.9(4) . . . . ? C4_1 C5_1 C6_1 C1_1 -1.2(6) . . . . ? C6_1 C1_1 C7_1 C12_1 -134.7(4) . . . . ? C2_1 C1_1 C7_1 C12_1 28.2(6) . . . . ? C6_1 C1_1 C7_1 C8_1 26.8(6) . . . . ? C2_1 C1_1 C7_1 C8_1 -170.2(4) . . . . ? C12_1 C7_1 C8_1 C9_1 9.8(7) . . . . ? C1_1 C7_1 C8_1 C9_1 -152.1(5) . . . . ? C7_1 C8_1 C9_1 C10_1 0.6(8) . . . . ? C8_1 C9_1 C10_1 C11_1 -10.3(7) . . . . ? C8_1 C9_1 C10_1 C19_1 154.5(5) . . . . ? C9_1 C10_1 C11_1 C12_1 9.6(6) . . . . ? C19_1 C10_1 C11_1 C12_1 -155.7(4) . . . . ? C10_1 C11_1 C12_1 C7_1 1.0(7) . . . . ? C8_1 C7_1 C12_1 C11_1 -10.6(7) . . . . ? C1_1 C7_1 C12_1 C11_1 152.1(4) . . . . ? C5_1 C4_1 C13_1 C18_1 -34.3(6) . . . . ? C3_1 C4_1 C13_1 C18_1 163.9(4) . . . . ? C5_1 C4_1 C13_1 C14_1 127.2(5) . . . . ? C3_1 C4_1 C13_1 C14_1 -34.7(6) . . . . ? C18_1 C13_1 C14_1 C15_1 12.3(6) . . . . ? C4_1 C13_1 C14_1 C15_1 -150.0(4) . . . . ? C13_1 C14_1 C15_1 C16_1 -0.6(6) . . . . ? C14_1 C15_1 C16_1 C17_1 -12.1(6) . . . . ? C14_1 C15_1 C16_1 C25_1 151.6(4) . . . . ? C15_1 C16_1 C17_1 C18_1 13.1(6) . . . . ? C25_1 C16_1 C17_1 C18_1 -150.0(4) . . . . ? C14_1 C13_1 C18_1 C17_1 -11.2(7) . . . . ? C4_1 C13_1 C18_1 C17_1 150.2(4) . . . . ? C16_1 C17_1 C18_1 C13_1 -1.6(7) . . . . ? C9_1 C10_1 C19_1 C20_1 -13.5(7) . . . . ? C11_1 C10_1 C19_1 C20_1 151.0(4) . . . . ? C9_1 C10_1 C19_1 C24_1 178.9(5) . . . . ? C11_1 C10_1 C19_1 C24_1 -16.6(7) . . . . ? C24_1 C19_1 C20_1 C21_1 7.8(6) . . . . ? C10_1 C19_1 C20_1 C21_1 -160.6(4) . . . . ? C19_1 C20_1 C21_1 C22_1 -0.1(7) . . . . ? C20_1 C21_1 C22_1 C23_1 -7.7(6) . . . . ? C20_1 C21_1 C22_1 C31_1 164.7(4) . . . . ? C21_1 C22_1 C23_1 C24_1 7.7(7) . . . . ? C31_1 C22_1 C23_1 C24_1 -164.7(5) . . . . ? C22_1 C23_1 C24_1 C19_1 0.1(8) . . . . ? C20_1 C19_1 C24_1 C23_1 -7.9(7) . . . . ? C10_1 C19_1 C24_1 C23_1 160.4(5) . . . . ? C17_1 C16_1 C25_1 C26_1 -175.8(4) . . . . ? C15_1 C16_1 C25_1 C26_1 21.5(6) . . . . ? C17_1 C16_1 C25_1 C30_1 21.2(6) . . . . ? C15_1 C16_1 C25_1 C30_1 -141.5(4) . . . . ? C30_1 C25_1 C26_1 C27_1 9.9(7) . . . . ? C16_1 C25_1 C26_1 C27_1 -153.6(4) . . . . ? C25_1 C26_1 C27_1 C28_1 -0.4(7) . . . . ? C26_1 C27_1 C28_1 C29_1 -9.4(6) . . . . ? C26_1 C27_1 C28_1 C37_1 159.3(4) . . . . ? C27_1 C28_1 C29_1 C30_1 9.8(7) . . . . ? C37_1 C28_1 C29_1 C30_1 -159.2(5) . . . . ? C28_1 C29_1 C30_1 C25_1 -0.3(8) . . . . ? C26_1 C25_1 C30_1 C29_1 -9.5(7) . . . . ? C16_1 C25_1 C30_1 C29_1 154.5(5) . . . . ? C21_1 C22_1 C31_1 C32_1 -7.2(6) . . . . ? C23_1 C22_1 C31_1 C32_1 164.6(4) . . . . ? C21_1 C22_1 C31_1 C36_1 180.0(4) . . . . ? C23_1 C22_1 C31_1 C36_1 -8.2(6) . . . . ? C36_1 C31_1 C32_1 C33_1 4.9(6) . . . . ? C22_1 C31_1 C32_1 C33_1 -168.2(4) . . . . ? C31_1 C32_1 C33_1 C34_1 0.2(6) . . . . ? C31_1 C32_1 C33_1 C43_1 173.4(4) . . . . ? C32_1 C33_1 C34_1 C35_1 -4.5(6) . . . . ? C43_1 C33_1 C34_1 C35_1 -178.8(4) . . . . ? C32_1 C33_1 C34_1 C45_1 166.5(3) . . . . ? C43_1 C33_1 C34_1 C45_1 -7.8(4) . . . . ? C33_1 C34_1 C35_1 C36_1 3.3(6) . . . . ? C45_1 C34_1 C35_1 C36_1 -165.9(4) . . . . ? C34_1 C35_1 C36_1 C31_1 2.1(7) . . . . ? C32_1 C31_1 C36_1 C35_1 -6.2(6) . . . . ? C22_1 C31_1 C36_1 C35_1 166.8(4) . . . . ? C27_1 C28_1 C37_1 C42_1 -172.6(4) . . . . ? C29_1 C28_1 C37_1 C42_1 -4.2(6) . . . . ? C27_1 C28_1 C37_1 C38_1 -5.0(6) . . . . ? C29_1 C28_1 C37_1 C38_1 163.4(4) . . . . ? C42_1 C37_1 C38_1 C39_1 7.7(6) . . . . ? C28_1 C37_1 C38_1 C39_1 -160.5(4) . . . . ? C37_1 C38_1 C39_1 C40_1 0.9(7) . . . . ? C38_1 C39_1 C40_1 C41_1 -8.5(6) . . . . ? C38_1 C39_1 C40_1 C46_1 160.9(4) . . . . ? C39_1 C40_1 C41_1 C42_1 7.7(6) . . . . ? C46_1 C40_1 C41_1 C42_1 -161.7(4) . . . . ? C38_1 C37_1 C42_1 C41_1 -8.5(6) . . . . ? C28_1 C37_1 C42_1 C41_1 159.7(4) . . . . ? C40_1 C41_1 C42_1 C37_1 0.9(7) . . . . ? C32_1 C33_1 C43_1 O1_1 11.8(7) . . . . ? C34_1 C33_1 C43_1 O1_1 -174.4(4) . . . . ? C32_1 C33_1 C43_1 C44_1 -164.8(4) . . . . ? C34_1 C33_1 C43_1 C44_1 8.9(4) . . . . ? O1_1 C43_1 C44_1 C49_1 -71.4(5) . . . . ? C33_1 C43_1 C44_1 C49_1 105.4(4) . . . . ? O1_1 C43_1 C44_1 C45_1 176.7(4) . . . . ? C33_1 C43_1 C44_1 C45_1 -6.6(4) . . . . ? C35_1 C34_1 C45_1 C44_1 173.2(4) . . . . ? C33_1 C34_1 C45_1 C44_1 3.3(4) . . . . ? C35_1 C34_1 C45_1 C52_1 61.1(5) . . . . ? C33_1 C34_1 C45_1 C52_1 -108.8(4) . . . . ? C49_1 C44_1 C45_1 C34_1 -111.5(3) . . . . ? C43_1 C44_1 C45_1 C34_1 2.2(4) . . . . ? C49_1 C44_1 C45_1 C52_1 0.6(4) . . . . ? C43_1 C44_1 C45_1 C52_1 114.3(3) . . . . ? C41_1 C40_1 C46_1 C47_1 154.2(4) . . . . ? C39_1 C40_1 C46_1 C47_1 -14.7(6) . . . . ? C41_1 C40_1 C46_1 C51_1 -15.8(6) . . . . ? C39_1 C40_1 C46_1 C51_1 175.4(4) . . . . ? C51_1 C46_1 C47_1 C48_1 5.5(5) . . . . ? C40_1 C46_1 C47_1 C48_1 -164.9(3) . . . . ? C46_1 C47_1 C48_1 C49_1 -0.3(5) . . . . ? C46_1 C47_1 C48_1 C52_1 174.6(4) . . . . ? C47_1 C48_1 C49_1 C50_1 -4.8(6) . . . . ? C52_1 C48_1 C49_1 C50_1 179.5(3) . . . . ? C47_1 C48_1 C49_1 C44_1 167.9(3) . . . . ? C52_1 C48_1 C49_1 C44_1 -7.8(4) . . . . ? C45_1 C44_1 C49_1 C50_1 176.0(4) . . . . ? C43_1 C44_1 C49_1 C50_1 63.6(5) . . . . ? C45_1 C44_1 C49_1 C48_1 4.3(4) . . . . ? C43_1 C44_1 C49_1 C48_1 -108.2(4) . . . . ? C48_1 C49_1 C50_1 C51_1 4.4(5) . . . . ? C44_1 C49_1 C50_1 C51_1 -166.7(4) . . . . ? C49_1 C50_1 C51_1 C46_1 0.9(6) . . . . ? C47_1 C46_1 C51_1 C50_1 -5.9(6) . . . . ? C40_1 C46_1 C51_1 C50_1 164.3(4) . . . . ? C47_1 C48_1 C52_1 O2_1 8.6(6) . . . . ? C49_1 C48_1 C52_1 O2_1 -176.1(4) . . . . ? C47_1 C48_1 C52_1 C45_1 -167.3(4) . . . . ? C49_1 C48_1 C52_1 C45_1 8.0(4) . . . . ? C34_1 C45_1 C52_1 O2_1 -69.5(5) . . . . ? C44_1 C45_1 C52_1 O2_1 178.9(4) . . . . ? C34_1 C45_1 C52_1 C48_1 106.6(4) . . . . ? C44_1 C45_1 C52_1 C48_1 -5.1(4) . . . . ? C6_2 C1_2 C2_2 C3_2 12.3(6) . . . . ? C7_2 C1_2 C2_2 C3_2 -152.6(4) . . . . ? C1_2 C2_2 C3_2 C4_2 -0.5(7) . . . . ? C2_2 C3_2 C4_2 C5_2 -13.1(7) . . . . ? C2_2 C3_2 C4_2 C13_2 150.9(5) . . . . ? C3_2 C4_2 C5_2 C6_2 14.9(7) . . . . ? C13_2 C4_2 C5_2 C6_2 -148.6(5) . . . . ? C4_2 C5_2 C6_2 C1_2 -3.0(7) . . . . ? C2_2 C1_2 C6_2 C5_2 -10.5(6) . . . . ? C7_2 C1_2 C6_2 C5_2 153.7(4) . . . . ? C2_2 C1_2 C7_2 C12_2 -23.4(6) . . . . ? C6_2 C1_2 C7_2 C12_2 173.2(4) . . . . ? C2_2 C1_2 C7_2 C8_2 139.5(4) . . . . ? C6_2 C1_2 C7_2 C8_2 -23.8(6) . . . . ? C12_2 C7_2 C8_2 C9_2 10.9(6) . . . . ? C1_2 C7_2 C8_2 C9_2 -153.3(4) . . . . ? C7_2 C8_2 C9_2 C10_2 0.4(7) . . . . ? C8_2 C9_2 C10_2 C11_2 -12.0(6) . . . . ? C8_2 C9_2 C10_2 C19_2 154.9(4) . . . . ? C9_2 C10_2 C11_2 C12_2 12.4(6) . . . . ? C19_2 C10_2 C11_2 C12_2 -154.1(4) . . . . ? C10_2 C11_2 C12_2 C7_2 -1.1(6) . . . . ? C8_2 C7_2 C12_2 C11_2 -10.6(6) . . . . ? C1_2 C7_2 C12_2 C11_2 153.2(4) . . . . ? C3_2 C4_2 C13_2 C18_2 -143.5(5) . . . . ? C5_2 C4_2 C13_2 C18_2 19.4(7) . . . . ? C3_2 C4_2 C13_2 C14_2 15.5(6) . . . . ? C5_2 C4_2 C13_2 C14_2 178.4(4) . . . . ? C18_2 C13_2 C14_2 C15_2 12.6(7) . . . . ? C4_2 C13_2 C14_2 C15_2 -147.2(5) . . . . ? C13_2 C14_2 C15_2 C16_2 -0.3(8) . . . . ? C14_2 C15_2 C16_2 C17_2 -11.7(7) . . . . ? C14_2 C15_2 C16_2 C25_2 153.9(5) . . . . ? C15_2 C16_2 C17_2 C18_2 11.3(7) . . . . ? C25_2 C16_2 C17_2 C18_2 -155.0(5) . . . . ? C14_2 C13_2 C18_2 C17_2 -12.7(7) . . . . ? C4_2 C13_2 C18_2 C17_2 147.5(5) . . . . ? C16_2 C17_2 C18_2 C13_2 0.9(7) . . . . ? C11_2 C10_2 C19_2 C24_2 22.4(6) . . . . ? C9_2 C10_2 C19_2 C24_2 -143.4(4) . . . . ? C11_2 C10_2 C19_2 C20_2 -173.8(4) . . . . ? C9_2 C10_2 C19_2 C20_2 20.4(6) . . . . ? C24_2 C19_2 C20_2 C21_2 5.9(7) . . . . ? C10_2 C19_2 C20_2 C21_2 -158.3(4) . . . . ? C19_2 C20_2 C21_2 C22_2 1.7(7) . . . . ? C20_2 C21_2 C22_2 C23_2 -8.8(7) . . . . ? C20_2 C21_2 C22_2 C31_2 162.4(5) . . . . ? C21_2 C22_2 C23_2 C24_2 8.4(7) . . . . ? C31_2 C22_2 C23_2 C24_2 -163.0(4) . . . . ? C22_2 C23_2 C24_2 C19_2 -0.9(7) . . . . ? C20_2 C19_2 C24_2 C23_2 -6.4(6) . . . . ? C10_2 C19_2 C24_2 C23_2 158.7(4) . . . . ? C15_2 C16_2 C25_2 C30_2 176.7(5) . . . . ? C17_2 C16_2 C25_2 C30_2 -18.3(7) . . . . ? C15_2 C16_2 C25_2 C26_2 -19.9(7) . . . . ? C17_2 C16_2 C25_2 C26_2 145.1(5) . . . . ? C30_2 C25_2 C26_2 C27_2 11.0(7) . . . . ? C16_2 C25_2 C26_2 C27_2 -153.8(5) . . . . ? C25_2 C26_2 C27_2 C28_2 -2.2(7) . . . . ? C26_2 C27_2 C28_2 C29_2 -8.4(7) . . . . ? C26_2 C27_2 C28_2 C37_2 157.7(5) . . . . ? C27_2 C28_2 C29_2 C30_2 9.8(7) . . . . ? C37_2 C28_2 C29_2 C30_2 -156.3(5) . . . . ? C28_2 C29_2 C30_2 C25_2 -0.8(8) . . . . ? C26_2 C25_2 C30_2 C29_2 -9.7(7) . . . . ? C16_2 C25_2 C30_2 C29_2 154.3(5) . . . . ? C23_2 C22_2 C31_2 C32_2 148.2(5) . . . . ? C21_2 C22_2 C31_2 C32_2 -22.7(7) . . . . ? C23_2 C22_2 C31_2 C36_2 -22.5(7) . . . . ? C21_2 C22_2 C31_2 C36_2 166.6(4) . . . . ? C36_2 C31_2 C32_2 C33_2 3.2(6) . . . . ? C22_2 C31_2 C32_2 C33_2 -167.9(4) . . . . ? C31_2 C32_2 C33_2 C34_2 -0.7(7) . . . . ? C31_2 C32_2 C33_2 C43_2 174.8(4) . . . . ? C32_2 C33_2 C34_2 C35_2 -2.5(7) . . . . ? C43_2 C33_2 C34_2 C35_2 -178.8(4) . . . . ? C32_2 C33_2 C34_2 C45_2 169.6(4) . . . . ? C43_2 C33_2 C34_2 C45_2 -6.6(6) . . . . ? C33_2 C34_2 C35_2 C36_2 2.9(7) . . . . ? C45_2 C34_2 C35_2 C36_2 -167.8(5) . . . . ? C34_2 C35_2 C36_2 C31_2 -0.2(7) . . . . ? C32_2 C31_2 C36_2 C35_2 -2.8(7) . . . . ? C22_2 C31_2 C36_2 C35_2 168.3(4) . . . . ? C27_2 C28_2 C37_2 C42_2 -141.8(5) . . . . ? C29_2 C28_2 C37_2 C42_2 23.4(7) . . . . ? C27_2 C28_2 C37_2 C38_2 25.2(7) . . . . ? C29_2 C28_2 C37_2 C38_2 -169.5(4) . . . . ? C42_2 C37_2 C38_2 C39_2 4.8(7) . . . . ? C28_2 C37_2 C38_2 C39_2 -162.7(4) . . . . ? C37_2 C38_2 C39_2 C40_2 1.8(7) . . . . ? C38_2 C39_2 C40_2 C41_2 -7.6(7) . . . . ? C38_2 C39_2 C40_2 C46_2 160.2(4) . . . . ? C39_2 C40_2 C41_2 C42_2 6.9(7) . . . . ? C46_2 C40_2 C41_2 C42_2 -161.6(4) . . . . ? C40_2 C41_2 C42_2 C37_2 -0.6(7) . . . . ? C38_2 C37_2 C42_2 C41_2 -5.4(7) . . . . ? C28_2 C37_2 C42_2 C41_2 162.5(4) . . . . ? C32_2 C33_2 C43_2 O1_2 6.6(8) . . . . ? C34_2 C33_2 C43_2 O1_2 -177.4(5) . . . . ? C32_2 C33_2 C43_2 C44_2 -170.9(5) . . . . ? C34_2 C33_2 C43_2 C44_2 5.1(5) . . . . ? O1_2 C43_2 C44_2 C49_2 -69.0(6) . . . . ? C33_2 C43_2 C44_2 C49_2 108.5(4) . . . . ? O1_2 C43_2 C44_2 C45_2 -179.2(4) . . . . ? C33_2 C43_2 C44_2 C45_2 -1.7(5) . . . . ? C35_2 C34_2 C45_2 C52_2 63.2(6) . . . . ? C33_2 C34_2 C45_2 C52_2 -108.0(5) . . . . ? C35_2 C34_2 C45_2 C44_2 176.7(5) . . . . ? C33_2 C34_2 C45_2 C44_2 5.4(6) . . . . ? C49_2 C44_2 C45_2 C34_2 -115.2(4) . . . . ? C43_2 C44_2 C45_2 C34_2 -2.1(5) . . . . ? C49_2 C44_2 C45_2 C52_2 0.8(5) . . . . ? C43_2 C44_2 C45_2 C52_2 113.9(4) . . . . ? C41_2 C40_2 C46_2 C47_2 141.8(4) . . . . ? C39_2 C40_2 C46_2 C47_2 -25.5(6) . . . . ? C41_2 C40_2 C46_2 C51_2 -27.5(6) . . . . ? C39_2 C40_2 C46_2 C51_2 165.1(4) . . . . ? C51_2 C46_2 C47_2 C48_2 7.0(6) . . . . ? C40_2 C46_2 C47_2 C48_2 -162.8(4) . . . . ? C46_2 C47_2 C48_2 C49_2 -0.2(6) . . . . ? C46_2 C47_2 C48_2 C52_2 174.9(4) . . . . ? C47_2 C48_2 C49_2 C50_2 -6.8(7) . . . . ? C52_2 C48_2 C49_2 C50_2 177.3(4) . . . . ? C47_2 C48_2 C49_2 C44_2 164.4(4) . . . . ? C52_2 C48_2 C49_2 C44_2 -11.5(5) . . . . ? C43_2 C44_2 C49_2 C50_2 65.0(6) . . . . ? C45_2 C44_2 C49_2 C50_2 176.5(4) . . . . ? C43_2 C44_2 C49_2 C48_2 -105.1(5) . . . . ? C45_2 C44_2 C49_2 C48_2 6.4(5) . . . . ? C48_2 C49_2 C50_2 C51_2 6.6(6) . . . . ? C44_2 C49_2 C50_2 C51_2 -162.9(4) . . . . ? C49_2 C50_2 C51_2 C46_2 0.4(7) . . . . ? C47_2 C46_2 C51_2 C50_2 -7.3(6) . . . . ? C40_2 C46_2 C51_2 C50_2 162.4(4) . . . . ? C47_2 C48_2 C52_2 O2_2 11.4(8) . . . . ? C49_2 C48_2 C52_2 O2_2 -173.0(5) . . . . ? C47_2 C48_2 C52_2 C45_2 -164.1(4) . . . . ? C49_2 C48_2 C52_2 C45_2 11.6(5) . . . . ? C34_2 C45_2 C52_2 O2_2 -70.1(6) . . . . ? C44_2 C45_2 C52_2 O2_2 177.1(4) . . . . ? C34_2 C45_2 C52_2 C48_2 105.5(4) . . . . ? C44_2 C45_2 C52_2 C48_2 -7.3(5) . . . . ? C6_3 C1_3 C2_3 C3_3 1.3(7) . . . . ? Cl1_3 C1_3 C2_3 C3_3 -177.7(3) . . . . ? C1_3 C2_3 C3_3 C4_3 -0.5(6) . . . . ? C2_3 C3_3 C4_3 C5_3 0.0(7) . . . . ? C3_3 C4_3 C5_3 C6_3 -0.3(7) . . . . ? C4_3 C5_3 C6_3 C1_3 1.0(7) . . . . ? C2_3 C1_3 C6_3 C5_3 -1.5(7) . . . . ? Cl1_3 C1_3 C6_3 C5_3 177.4(4) . . . . ? C6_4 C1_4 C2_4 C3_4 -0.2(7) . . . . ? Cl1_4 C1_4 C2_4 C3_4 -179.3(4) . . . . ? C1_4 C2_4 C3_4 C4_4 -0.1(7) . . . . ? C2_4 C3_4 C4_4 C5_4 0.7(8) . . . . ? C3_4 C4_4 C5_4 C6_4 -1.1(8) . . . . ? C2_4 C1_4 C6_4 C5_4 -0.1(7) . . . . ? Cl1_4 C1_4 C6_4 C5_4 178.9(4) . . . . ? C4_4 C5_4 C6_4 C1_4 0.8(8) . . . . ? _shelx_res_file ; TITL cu_Esser_MH_838_0m_a.res in P2(1) cu_Esser_MH_838_0m_a.res created by SHELXL-2018/3 at 14:37:35 on 19-Jan-2021 REM Old TITL Integration of Esser_MH_838 REM SHELXT solution in P2(1) REM R1 0.160, Rweak 0.040, Alpha 0.005, Orientation as input REM Flack x = 0.083 ( 0.005 ) from Parsons' quotients REM Formula found by SHELXT: C116 Cl2 O4 CELL 1.54184 14.0856 13.4952 22.5246 90.000 106.657 90.000 ZERR 4.000 0.0027 0.0026 0.0049 0.000 0.009 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H CL O UNIT 232 148 4 8 TEMP -173.150 SIZE 0.060 0.110 0.250 L.S. 10 BOND $H LIST 4 ACTA CONF SIMU_MOL 0.03 0.06 1.5 RIGU_MOL FMAP 2 PLAN 20 WGHT 0.061400 1.665300 FVAR 0.31426 RESI 1 MOL O1 4 0.763423 0.131547 0.551016 11.00000 0.06112 0.03147 = 0.05193 0.00193 0.02027 0.00136 C1 1 1.192993 0.462484 0.225376 11.00000 0.06489 0.03262 = 0.06909 -0.00900 0.05084 -0.00590 O2 4 0.823120 0.518650 0.651553 11.00000 0.04536 0.04519 = 0.03585 -0.00172 0.01382 -0.00246 C2 1 1.216472 0.561014 0.215681 11.00000 0.06163 0.04572 = 0.07401 -0.00340 0.04527 -0.00963 AFIX 43 H2 2 1.281105 0.585425 0.235361 11.00000 -1.20000 AFIX 0 C3 1 1.147216 0.622729 0.178085 11.00000 0.07453 0.04110 = 0.06733 -0.00229 0.04957 -0.01349 AFIX 43 H3 2 1.164564 0.689298 0.172244 11.00000 -1.20000 AFIX 0 C4 1 1.051235 0.588776 0.148207 11.00000 0.07871 0.04360 = 0.04638 -0.00176 0.04260 -0.01170 C5 1 1.034819 0.486615 0.148524 11.00000 0.07737 0.04273 = 0.05181 -0.01247 0.04308 -0.01853 AFIX 43 H5 2 0.975591 0.458968 0.122243 11.00000 -1.20000 AFIX 0 C6 1 1.105432 0.425511 0.187423 11.00000 0.07981 0.03462 = 0.06325 -0.01006 0.05287 -0.00745 AFIX 43 H6 2 1.092876 0.356383 0.187801 11.00000 -1.20000 AFIX 0 C7 1 1.242605 0.408849 0.283123 11.00000 0.04932 0.04193 = 0.07925 -0.00467 0.04695 -0.00223 C8 1 1.231332 0.307121 0.290161 11.00000 0.07590 0.03562 = 0.07734 -0.01082 0.05229 -0.00388 AFIX 43 H8 2 1.217119 0.265312 0.254768 11.00000 -1.20000 AFIX 0 C9 1 1.240583 0.266036 0.348175 11.00000 0.06872 0.03220 = 0.07780 -0.00833 0.04861 0.00134 AFIX 43 H9 2 1.233179 0.196530 0.351849 11.00000 -1.20000 AFIX 0 C10 1 1.260413 0.324875 0.400638 11.00000 0.03606 0.03514 = 0.07171 -0.00308 0.02485 0.00423 C11 1 1.286788 0.423465 0.394569 11.00000 0.03345 0.03910 = 0.07248 -0.00936 0.01315 0.00169 AFIX 43 H11 2 1.310721 0.463315 0.430533 11.00000 -1.20000 AFIX 0 C12 1 1.278503 0.463159 0.337412 11.00000 0.03850 0.03539 = 0.08786 -0.00380 0.02939 -0.00491 AFIX 43 H12 2 1.297917 0.530037 0.334725 11.00000 -1.20000 AFIX 0 C13 1 0.963768 0.655463 0.133333 11.00000 0.07704 0.04453 = 0.03755 0.00378 0.03165 -0.01262 C14 1 0.963126 0.731561 0.175080 11.00000 0.06407 0.04100 = 0.04577 0.00037 0.02465 -0.01402 AFIX 43 H14 2 1.023970 0.759772 0.198808 11.00000 -1.20000 AFIX 0 C15 1 0.875008 0.766242 0.182240 11.00000 0.06958 0.03456 = 0.04175 0.00343 0.01817 -0.00438 AFIX 43 H15 2 0.876190 0.817743 0.211196 11.00000 -1.20000 AFIX 0 C16 1 0.783935 0.727210 0.147781 11.00000 0.06784 0.04483 = 0.03059 0.01296 0.01026 -0.00607 C17 1 0.784907 0.666160 0.097923 11.00000 0.07848 0.06256 = 0.02761 0.00522 0.01026 -0.01482 AFIX 43 H17 2 0.724251 0.649248 0.068193 11.00000 -1.20000 AFIX 0 C18 1 0.874169 0.629648 0.091275 11.00000 0.09081 0.05561 = 0.03482 -0.00003 0.02785 -0.01198 AFIX 43 H18 2 0.873497 0.586808 0.057690 11.00000 -1.20000 AFIX 0 C19 1 1.231333 0.295113 0.456494 11.00000 0.03616 0.03754 = 0.05756 -0.00565 0.01628 0.00847 C20 1 1.165349 0.217615 0.454543 11.00000 0.04377 0.03400 = 0.04473 -0.00278 0.01056 0.00385 AFIX 43 H20 2 1.154162 0.170380 0.421993 11.00000 -1.20000 AFIX 0 C21 1 1.115676 0.207999 0.499120 11.00000 0.04895 0.04276 = 0.04292 -0.00055 0.00960 0.00046 AFIX 43 H21 2 1.071119 0.154143 0.496146 11.00000 -1.20000 AFIX 0 C22 1 1.128496 0.273746 0.547705 11.00000 0.04005 0.03931 = 0.04082 0.00385 0.00560 0.01425 C23 1 1.203484 0.343304 0.553624 11.00000 0.05801 0.05118 = 0.06221 -0.02255 0.02138 -0.00020 AFIX 43 H23 2 1.220857 0.384953 0.589108 11.00000 -1.20000 AFIX 0 C24 1 1.252711 0.353450 0.510062 11.00000 0.05609 0.05192 = 0.07616 -0.01991 0.03070 -0.01188 AFIX 43 H24 2 1.303494 0.401960 0.516255 11.00000 -1.20000 AFIX 0 C25 1 0.699015 0.729246 0.174919 11.00000 0.05069 0.05326 = 0.03392 0.01809 0.00229 0.00068 C26 1 0.695214 0.794315 0.221744 11.00000 0.05260 0.04293 = 0.05664 0.01463 0.01308 0.00750 AFIX 43 H26 2 0.730027 0.855365 0.225539 11.00000 -1.20000 AFIX 0 C27 1 0.641789 0.772652 0.263350 11.00000 0.05308 0.03902 = 0.05079 0.00889 0.01285 0.01162 AFIX 43 H27 2 0.641099 0.818783 0.295082 11.00000 -1.20000 AFIX 0 C28 1 0.589516 0.684603 0.259126 11.00000 0.03635 0.05517 = 0.03932 0.01384 0.00086 0.00744 C29 1 0.581057 0.627024 0.206096 11.00000 0.05450 0.08235 = 0.03838 0.00189 0.00048 -0.02583 AFIX 43 H29 2 0.537469 0.571747 0.198038 11.00000 -1.20000 AFIX 0 C30 1 0.634862 0.649120 0.165359 11.00000 0.07030 0.08858 = 0.03235 -0.00360 0.00441 -0.02347 AFIX 43 H30 2 0.627763 0.608449 0.129926 11.00000 -1.20000 AFIX 0 C31 1 1.058258 0.278591 0.586363 11.00000 0.04376 0.04222 = 0.03206 0.00549 0.00289 0.01634 C32 1 0.970376 0.223782 0.570103 11.00000 0.05093 0.03205 = 0.03292 0.00656 0.00908 0.01171 AFIX 43 H32 2 0.960327 0.173888 0.539164 11.00000 -1.20000 AFIX 0 C33 1 0.897780 0.242535 0.599349 11.00000 0.05102 0.03298 = 0.03027 0.01045 0.00940 0.01034 C34 1 0.910600 0.315665 0.644775 11.00000 0.05304 0.04301 = 0.02240 0.01034 0.00654 0.01243 C35 1 0.999173 0.365757 0.664212 11.00000 0.05332 0.05751 = 0.02518 -0.00093 0.00180 0.00959 AFIX 43 H35 2 1.010285 0.413289 0.696593 11.00000 -1.20000 AFIX 0 C36 1 1.071739 0.345389 0.635559 11.00000 0.04293 0.05889 = 0.03269 0.00118 -0.00129 0.00585 AFIX 43 H36 2 1.133687 0.378363 0.650000 11.00000 -1.20000 AFIX 0 C37 1 0.559721 0.642562 0.312397 11.00000 0.03163 0.04631 = 0.03966 0.00425 0.00021 0.00298 C38 1 0.589557 0.685838 0.370914 11.00000 0.04662 0.03467 = 0.04881 0.00937 0.00270 0.00498 AFIX 43 H38 2 0.611294 0.752793 0.374632 11.00000 -1.20000 AFIX 0 C39 1 0.588520 0.634057 0.424096 11.00000 0.04891 0.03449 = 0.03831 0.00039 0.00451 0.00727 AFIX 43 H39 2 0.608601 0.666475 0.463148 11.00000 -1.20000 AFIX 0 C40 1 0.558402 0.535106 0.420977 11.00000 0.02660 0.03968 = 0.03934 0.00132 0.01138 0.00584 C41 1 0.517730 0.497079 0.362239 11.00000 0.04075 0.04360 = 0.04521 -0.00174 0.00896 -0.00838 AFIX 43 H41 2 0.488853 0.432899 0.358052 11.00000 -1.20000 AFIX 0 C42 1 0.517534 0.549263 0.309115 11.00000 0.03923 0.05354 = 0.03887 -0.00065 0.00233 -0.00235 AFIX 43 H42 2 0.487854 0.520400 0.269684 11.00000 -1.20000 AFIX 0 C43 1 0.797117 0.200358 0.584710 11.00000 0.05422 0.03038 = 0.03564 0.01065 0.01650 0.00835 C44 1 0.737679 0.265857 0.618266 11.00000 0.05724 0.03618 = 0.03465 0.00886 0.02238 0.00189 AFIX 13 H44 2 0.702693 0.225948 0.642978 11.00000 -1.20000 AFIX 0 C45 1 0.812739 0.338458 0.658272 11.00000 0.06141 0.04441 = 0.02685 0.00713 0.02110 0.00753 AFIX 13 H45 2 0.817359 0.333749 0.703320 11.00000 -1.20000 AFIX 0 C46 1 0.585003 0.469967 0.476538 11.00000 0.03213 0.03319 = 0.03876 -0.00134 0.01709 0.00258 C47 1 0.658375 0.497884 0.529511 11.00000 0.03763 0.02725 = 0.03861 -0.00213 0.01913 -0.00011 AFIX 43 H47 2 0.680863 0.564571 0.534519 11.00000 -1.20000 AFIX 0 C48 1 0.698854 0.428444 0.575125 11.00000 0.03678 0.03417 = 0.03126 -0.00067 0.01969 0.00083 C49 1 0.667369 0.329658 0.569553 11.00000 0.04333 0.03365 = 0.03522 0.00283 0.02343 0.00344 C50 1 0.588902 0.302245 0.519486 11.00000 0.04373 0.03056 = 0.04510 -0.00574 0.02367 -0.00399 AFIX 43 H50 2 0.563242 0.236732 0.516249 11.00000 -1.20000 AFIX 0 C51 1 0.548463 0.371949 0.474211 11.00000 0.03444 0.03811 = 0.04267 -0.00486 0.01644 -0.00229 AFIX 43 H51 2 0.493980 0.353217 0.440207 11.00000 -1.20000 AFIX 0 C52 1 0.781452 0.441708 0.631130 11.00000 0.04263 0.03714 = 0.03279 -0.00016 0.01997 -0.00144 RESI 2 MOL O1 4 0.343796 0.091400 1.039452 11.00000 0.06855 0.05122 = 0.05030 0.01570 -0.00168 -0.01052 C1 1 0.565046 0.544125 0.666916 11.00000 0.05303 0.05804 = 0.04304 -0.01174 0.03060 -0.01284 O2 4 0.418253 0.451213 1.173123 11.00000 0.08327 0.11422 = 0.05507 -0.04610 0.02972 -0.05276 C2 1 0.561104 0.641751 0.685772 11.00000 0.06357 0.05483 = 0.04093 -0.00963 0.01687 -0.02093 AFIX 43 H2 2 0.617549 0.668730 0.715230 11.00000 -1.20000 AFIX 0 C3 1 0.479098 0.701010 0.663668 11.00000 0.08223 0.04708 = 0.04328 0.01008 0.01195 -0.00859 AFIX 43 H3 2 0.480160 0.767116 0.678340 11.00000 -1.20000 AFIX 0 C4 1 0.394888 0.665759 0.620296 11.00000 0.07700 0.04746 = 0.02949 0.00693 0.01578 -0.01346 C5 1 0.406849 0.576170 0.591538 11.00000 0.06186 0.06415 = 0.04184 -0.01043 0.02245 -0.01307 AFIX 43 H5 2 0.357568 0.556436 0.555003 11.00000 -1.20000 AFIX 0 C6 1 0.487047 0.516906 0.614564 11.00000 0.05418 0.06209 = 0.04822 -0.01976 0.02541 -0.01518 AFIX 43 H6 2 0.490653 0.455388 0.594823 11.00000 -1.20000 AFIX 0 C7 1 0.629926 0.472397 0.708734 11.00000 0.04434 0.05239 = 0.05011 -0.02077 0.03183 -0.01617 C8 1 0.597279 0.374715 0.713330 11.00000 0.04600 0.05322 = 0.06166 -0.02105 0.02801 -0.00828 AFIX 43 H8 2 0.548920 0.346756 0.678994 11.00000 -1.20000 AFIX 0 C9 1 0.633052 0.318966 0.765671 11.00000 0.03624 0.03889 = 0.07741 -0.01855 0.02774 -0.00113 AFIX 43 H9 2 0.609279 0.253298 0.766708 11.00000 -1.20000 AFIX 0 C10 1 0.704446 0.356811 0.818130 11.00000 0.04028 0.04585 = 0.06729 -0.01004 0.02851 0.00736 C11 1 0.749173 0.445666 0.808555 11.00000 0.03192 0.04701 = 0.06249 -0.01656 0.02483 -0.00675 AFIX 43 H11 2 0.806534 0.467848 0.839361 11.00000 -1.20000 AFIX 0 C12 1 0.713259 0.501232 0.756657 11.00000 0.04509 0.05606 = 0.05447 -0.01283 0.03114 -0.00889 AFIX 43 H12 2 0.745631 0.561579 0.752690 11.00000 -1.20000 AFIX 0 C13 1 0.296252 0.706280 0.618732 11.00000 0.08582 0.04506 = 0.04374 0.01722 0.02005 0.00989 C14 1 0.286513 0.795386 0.649413 11.00000 0.09198 0.04543 = 0.07074 0.01173 0.03352 0.00096 AFIX 43 H14 2 0.333762 0.846821 0.652596 11.00000 -1.20000 AFIX 0 C15 1 0.210983 0.808186 0.674188 11.00000 0.09175 0.04588 = 0.05511 0.01701 0.02400 0.01154 AFIX 43 H15 2 0.207366 0.869065 0.694605 11.00000 -1.20000 AFIX 0 C16 1 0.138936 0.738591 0.671717 11.00000 0.06089 0.04838 = 0.05054 0.01490 -0.00043 0.01882 C17 1 0.136947 0.658000 0.630833 11.00000 0.05894 0.06778 = 0.04658 -0.00009 -0.00512 0.00864 AFIX 43 H17 2 0.082362 0.613544 0.621058 11.00000 -1.20000 AFIX 0 C18 1 0.214473 0.643940 0.605097 11.00000 0.06464 0.06441 = 0.03895 -0.00339 -0.00195 0.00470 AFIX 43 H18 2 0.211463 0.590173 0.577394 11.00000 -1.20000 AFIX 0 C19 1 0.712525 0.316366 0.880247 11.00000 0.03222 0.03953 = 0.07635 -0.00463 0.02108 0.00649 C20 1 0.675947 0.222971 0.890548 11.00000 0.05047 0.04353 = 0.08551 -0.00524 0.03347 0.00859 AFIX 43 H20 2 0.665390 0.174069 0.858984 11.00000 -1.20000 AFIX 0 C21 1 0.655027 0.200364 0.944924 11.00000 0.05060 0.03308 = 0.08779 0.00572 0.02079 0.01015 AFIX 43 H21 2 0.632120 0.135732 0.950358 11.00000 -1.20000 AFIX 0 C22 1 0.666547 0.269988 0.992562 11.00000 0.03759 0.04840 = 0.06765 0.00865 0.01336 0.01205 C23 1 0.713404 0.358038 0.985457 11.00000 0.04132 0.04260 = 0.06164 0.00100 0.00493 0.00270 AFIX 43 H23 2 0.730924 0.403681 1.018943 11.00000 -1.20000 AFIX 0 C24 1 0.735079 0.380839 0.931228 11.00000 0.03960 0.04841 = 0.06193 0.00222 0.01669 0.00174 AFIX 43 H24 2 0.766341 0.442254 0.928222 11.00000 -1.20000 AFIX 0 C25 1 0.082806 0.731456 0.717226 11.00000 0.04958 0.05400 = 0.06072 0.00981 0.00233 0.01856 C26 1 0.121358 0.775521 0.775618 11.00000 0.04967 0.04423 = 0.06642 -0.00011 0.00629 0.01018 AFIX 43 H26 2 0.165175 0.830317 0.780020 11.00000 -1.20000 AFIX 0 C27 1 0.096512 0.740369 0.826742 11.00000 0.04921 0.05091 = 0.06489 -0.01440 0.01702 0.00545 AFIX 43 H27 2 0.125769 0.770506 0.865832 11.00000 -1.20000 AFIX 0 C28 1 0.030042 0.662222 0.823327 11.00000 0.02913 0.04875 = 0.06912 -0.01511 0.00702 0.01096 C29 1 -0.020395 0.630450 0.763049 11.00000 0.04330 0.06256 = 0.06278 -0.00595 0.00152 0.00362 AFIX 43 H29 2 -0.073795 0.584993 0.757170 11.00000 -1.20000 AFIX 0 C30 1 0.006057 0.663759 0.713064 11.00000 0.04642 0.06815 = 0.06230 -0.00633 -0.00258 0.00288 AFIX 43 H30 2 -0.029471 0.639773 0.673241 11.00000 -1.20000 AFIX 0 C31 1 0.619115 0.258203 1.043279 11.00000 0.04463 0.04184 = 0.06045 0.01737 -0.00309 0.00763 C32 1 0.535113 0.198473 1.035656 11.00000 0.04999 0.03978 = 0.05374 0.01652 0.00358 0.00482 AFIX 43 H32 2 0.515051 0.154967 1.001158 11.00000 -1.20000 AFIX 0 C33 1 0.481596 0.202644 1.077988 11.00000 0.05400 0.04533 = 0.04654 0.02091 -0.00246 -0.00512 C34 1 0.509294 0.265198 1.129957 11.00000 0.06392 0.06479 = 0.03650 0.02188 -0.00041 -0.01073 C35 1 0.594551 0.321368 1.140278 11.00000 0.05777 0.06254 = 0.04447 0.01429 -0.00767 -0.01321 AFIX 43 H35 2 0.616185 0.361859 1.176129 11.00000 -1.20000 AFIX 0 C36 1 0.647807 0.317448 1.097318 11.00000 0.04156 0.06191 = 0.05501 0.01691 -0.00039 -0.00085 AFIX 43 H36 2 0.706251 0.356295 1.104455 11.00000 -1.20000 AFIX 0 C37 1 0.030571 0.603058 0.877719 11.00000 0.03307 0.05898 = 0.06104 -0.01815 0.01743 0.00000 C38 1 0.066398 0.639597 0.938486 11.00000 0.04298 0.04799 = 0.07043 -0.02876 0.02581 -0.00682 AFIX 43 H38 2 0.074211 0.709023 0.945058 11.00000 -1.20000 AFIX 0 C39 1 0.090017 0.577534 0.987909 11.00000 0.05128 0.06602 = 0.05567 -0.02813 0.02616 -0.01005 AFIX 43 H39 2 0.112151 0.605293 1.028296 11.00000 -1.20000 AFIX 0 C40 1 0.083153 0.473823 0.981948 11.00000 0.04719 0.05489 = 0.05697 -0.02821 0.03332 -0.02049 C41 1 0.038371 0.438736 0.921606 11.00000 0.04871 0.05543 = 0.05882 -0.02322 0.02166 -0.01741 AFIX 43 H41 2 0.024960 0.369924 0.915388 11.00000 -1.20000 AFIX 0 C42 1 0.013699 0.500851 0.871803 11.00000 0.04038 0.05577 = 0.05722 -0.02626 0.01298 -0.01412 AFIX 43 H42 2 -0.015893 0.473897 0.831804 11.00000 -1.20000 AFIX 0 C43 1 0.387837 0.152866 1.076542 11.00000 0.06337 0.05686 = 0.03467 0.02076 -0.00427 -0.00848 C44 1 0.350756 0.195056 1.128951 11.00000 0.07455 0.07850 = 0.04047 0.01500 0.01526 -0.03108 AFIX 13 H44 2 0.337754 0.142793 1.157114 11.00000 -1.20000 AFIX 0 C45 1 0.430163 0.270774 1.162789 11.00000 0.07631 0.09251 = 0.02709 0.00377 0.00620 -0.03554 AFIX 13 H45 2 0.456873 0.255536 1.207970 11.00000 -1.20000 AFIX 0 C46 1 0.134484 0.404018 1.029607 11.00000 0.05752 0.06133 = 0.04834 -0.02457 0.03600 -0.02184 C47 1 0.221732 0.431428 1.073536 11.00000 0.06185 0.06814 = 0.04528 -0.03272 0.03625 -0.03173 AFIX 43 H47 2 0.238945 0.499444 1.080070 11.00000 -1.20000 AFIX 0 C48 1 0.283072 0.359722 1.107522 11.00000 0.06412 0.07624 = 0.03777 -0.02128 0.03003 -0.03329 C49 1 0.261264 0.258448 1.100019 11.00000 0.06110 0.07307 = 0.03833 -0.00955 0.02533 -0.03423 C50 1 0.169238 0.230011 1.061361 11.00000 0.06652 0.06795 = 0.04677 -0.01145 0.02739 -0.03300 AFIX 43 H50 2 0.149266 0.162520 1.058539 11.00000 -1.20000 AFIX 0 C51 1 0.107786 0.301854 1.027300 11.00000 0.04959 0.06562 = 0.04529 -0.02250 0.02355 -0.02975 AFIX 43 H51 2 0.044838 0.282494 1.001114 11.00000 -1.20000 AFIX 0 C52 1 0.379525 0.373107 1.151455 11.00000 0.07640 0.09694 = 0.03334 -0.02408 0.02836 -0.04273 RESI 3 CBZ CL1 3 0.891426 0.444610 0.480821 11.00000 0.14489 0.05415 = 0.06026 0.02121 0.04524 0.01576 C1 1 0.909080 0.486274 0.411112 11.00000 0.06098 0.02875 = 0.04427 0.00271 0.01545 0.00340 C2 1 0.837066 0.544302 0.372752 11.00000 0.04603 0.02915 = 0.05300 -0.00102 0.01689 0.00626 AFIX 43 H2 2 0.780028 0.563588 0.384383 11.00000 -1.20000 AFIX 0 C3 1 0.849741 0.573835 0.316904 11.00000 0.06264 0.02991 = 0.04118 0.00231 0.00282 0.00247 AFIX 43 H3 2 0.800734 0.613536 0.289385 11.00000 -1.20000 AFIX 0 C4 1 0.934135 0.545656 0.300715 11.00000 0.07661 0.04032 = 0.04687 -0.00850 0.02891 -0.01801 AFIX 43 H4 2 0.942809 0.566080 0.262244 11.00000 -1.20000 AFIX 0 C5 1 1.004941 0.488065 0.340712 11.00000 0.04412 0.04618 = 0.07922 -0.01508 0.02735 -0.00635 AFIX 43 H5 2 1.062361 0.468601 0.329571 11.00000 -1.20000 AFIX 0 C6 1 0.993412 0.458589 0.396358 11.00000 0.04517 0.04021 = 0.06199 -0.00679 0.00495 0.01059 AFIX 43 H6 2 1.042766 0.419735 0.424248 11.00000 -1.20000 AFIX 0 RESI 4 CBZ CL1 3 0.374610 0.425976 0.966907 11.00000 0.16236 0.09083 = 0.05059 -0.00814 0.03878 -0.04994 C1 1 0.377376 0.472906 0.895268 11.00000 0.05397 0.04097 = 0.04479 -0.00843 0.01726 -0.00863 C2 1 0.458040 0.455326 0.875424 11.00000 0.04160 0.03717 = 0.05934 -0.01065 0.00957 0.00054 AFIX 43 H2 2 0.511715 0.417339 0.900104 11.00000 -1.20000 AFIX 0 C3 1 0.461650 0.492519 0.819807 11.00000 0.06932 0.05242 = 0.08172 -0.02796 0.04526 -0.02111 AFIX 43 H3 2 0.518312 0.480162 0.806055 11.00000 -1.20000 AFIX 0 C4 1 0.384847 0.547521 0.783315 11.00000 0.13398 0.03679 = 0.05865 -0.00682 0.03820 -0.01668 AFIX 43 H4 2 0.387237 0.572700 0.744384 11.00000 -1.20000 AFIX 0 C5 1 0.303430 0.565220 0.805134 11.00000 0.09700 0.03416 = 0.06594 -0.00371 -0.02274 0.02013 AFIX 43 H5 2 0.250031 0.604045 0.780925 11.00000 -1.20000 AFIX 0 C6 1 0.298566 0.527711 0.861020 11.00000 0.04324 0.05340 = 0.06801 -0.02412 0.01522 0.00912 AFIX 43 H6 2 0.242428 0.539393 0.875426 11.00000 -1.20000 RESI 0 AFIX 0 HKLF 4 REM cu_Esser_MH_838_0m_a.res in P2(1) REM wR2 = 0.126331, GooF = S = 1.03892, Restrained GooF = 0.98608 for all data REM R1 = 0.050233 for 11600 Fo > 4sig(Fo) and 0.065852 for all 13955 data REM 1099 parameters refined using 1669 restraints END WGHT 0.0614 1.6640 REM Highest difference peak 0.434, deepest hole -0.349, 1-sigma level 0.046 Q1 1 0.4264 0.4132 0.9477 11.00000 0.05 0.43 Q2 1 0.3161 0.4632 0.9445 11.00000 0.05 0.37 Q3 1 0.3611 0.7798 0.6727 11.00000 0.05 0.33 Q4 1 0.2039 0.3148 1.0797 11.00000 0.05 0.31 Q5 1 0.9494 0.4527 0.4702 11.00000 0.05 0.30 Q6 1 0.0702 0.3575 0.9935 11.00000 0.05 0.29 Q7 1 0.7719 0.4004 0.8479 11.00000 0.05 0.29 Q8 1 0.8354 0.4612 0.4489 11.00000 0.05 0.29 Q9 1 0.7149 0.2785 0.9209 11.00000 0.05 0.29 Q10 1 0.2910 0.7991 0.6919 11.00000 0.05 0.28 Q11 1 0.6562 0.4193 0.7431 11.00000 0.05 0.27 Q12 1 0.0510 0.7035 0.7849 11.00000 0.05 0.26 Q13 1 0.5127 0.4637 0.6461 11.00000 0.05 0.26 Q14 1 0.1821 0.7102 0.6139 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0 3.36 1.70 -6 3 0 3.12 1.35 6 3 0 3.13 3.22 -6 3 0 5.91 13.79 6 3 0 1.72 1.96 -6 3 0 3.32 1.50 6 3 0 1.62 1.43 -6 3 0 2.61 1.44 6 3 0 1.95 1.91 -6 3 0 0.81 1.78 -6 3 0 -9.42 16.95 -6 3 0 1.79 1.30 6 3 0 4.41 1.75 6 3 0 2.61 1.53 -6 3 0 3.08 1.81 6 3 0 2.60 1.47 6 3 0 2.44 1.42 -6 3 0 1.26 1.14 -7 -3 0 30.45 2.69 -7 -3 0 26.58 2.27 7 -3 0 26.97 2.43 7 -3 0 27.19 3.02 7 -3 0 30.54 3.28 -7 -3 0 30.12 2.62 7 -3 0 29.03 3.39 7 -3 0 30.48 2.91 -7 -3 0 28.93 3.47 -7 -3 0 31.40 3.20 7 3 0 22.48 2.54 7 3 0 28.18 2.82 -7 3 0 23.89 2.36 -7 3 0 28.65 2.83 -7 3 0 27.56 2.50 -7 3 0 27.47 2.80 7 3 0 27.16 2.71 7 3 0 28.50 2.99 7 3 0 24.51 3.04 7 3 0 31.84 2.65 -7 3 0 37.45 5.16 -7 3 0 28.96 3.37 7 3 0 30.06 2.58 -7 3 0 25.67 2.39 -7 3 0 27.47 2.66 7 3 0 30.64 3.44 8 -3 0 80.50 4.56 -8 -3 0 82.46 5.17 -8 -3 0 82.42 4.60 -8 -3 0 87.73 4.68 8 -3 0 85.81 5.95 -8 -3 0 84.86 4.35 8 -3 0 81.02 5.28 8 -3 0 88.96 5.10 -8 -3 0 79.87 5.50 -8 3 0 82.63 4.52 8 3 0 89.05 4.47 8 3 0 91.45 5.73 8 3 0 92.83 5.47 -8 3 0 85.10 4.81 8 3 0 82.45 4.45 8 3 0 86.08 4.71 -8 3 0 85.63 4.54 -8 3 0 89.51 4.91 -8 3 0 83.74 5.56 -8 3 0 85.53 4.59 8 3 0 78.51 4.75 -8 3 0 84.23 5.58 8 3 0 89.10 4.85 8 3 0 76.38 5.49 -8 3 0 83.85 4.87 -9 -3 0 44.82 4.19 -9 -3 0 42.05 4.74 -9 -3 0 42.86 3.18 -9 -3 0 42.35 3.66 9 -3 0 40.59 5.00 9 -3 0 45.52 4.10 -9 -3 0 45.18 3.49 -9 -3 0 42.96 3.36 9 -3 0 39.80 3.79 9 -3 0 41.15 4.93 9 3 0 44.00 3.82 -9 3 0 43.27 4.62 -9 3 0 34.63 2.71 -9 3 0 41.20 3.42 9 3 0 46.72 3.65 9 3 0 37.16 4.43 9 3 0 39.00 3.88 9 3 0 45.01 3.25 -9 3 0 44.76 4.22 -9 3 0 46.15 3.71 -9 3 0 38.63 3.72 -9 3 0 43.30 4.06 -9 3 0 38.58 4.53 9 3 0 46.36 3.71 -9 3 0 39.83 4.42 9 3 0 39.57 3.96 -9 3 0 45.01 3.64 9 3 0 46.16 3.18 -10 -3 0 17.63 2.62 -10 -3 0 27.66 4.38 10 -3 0 15.41 3.01 -10 -3 0 16.64 3.19 -10 -3 0 15.33 2.31 10 -3 0 21.63 3.60 10 -3 0 12.28 3.60 -10 -3 0 15.52 2.78 -10 -3 0 16.40 2.67 -10 3 0 15.77 2.42 -10 3 0 16.55 2.71 10 3 0 20.12 3.14 10 3 0 15.54 2.58 -10 3 0 17.99 2.55 -10 3 0 16.66 2.77 10 3 0 16.21 2.68 -10 3 0 16.44 3.39 10 3 0 18.68 2.27 10 3 0 15.68 3.50 -10 3 0 19.79 4.25 10 3 0 9.02 3.21 11 -3 0 30.19 4.98 -11 -3 0 27.27 3.39 11 -3 0 29.82 4.06 -11 -3 0 32.76 4.31 -11 -3 0 34.57 3.91 -11 -3 0 22.58 4.07 -11 -3 0 28.36 3.35 11 -3 0 36.17 4.23 -11 3 0 21.61 4.11 -11 3 0 28.36 3.49 -11 3 0 33.88 3.85 11 3 0 34.26 4.23 -11 3 0 28.16 3.47 11 3 0 37.07 4.19 11 3 0 33.05 4.23 -11 3 0 31.36 3.71 11 3 0 19.25 4.14 -12 -3 0 34.89 4.13 -12 -3 0 21.92 4.47 12 -3 0 23.59 4.45 -12 -3 0 23.02 3.42 12 -3 0 17.72 4.42 12 -3 0 24.30 3.78 12 3 0 26.55 4.26 -12 3 0 28.01 3.84 12 3 0 16.41 4.35 -12 3 0 24.96 3.95 12 3 0 30.38 3.96 -12 3 0 19.53 4.92 -13 -3 0 0.39 2.62 13 -3 0 -1.19 2.64 -13 -3 0 0.90 2.54 -13 3 0 3.80 2.57 13 3 0 -3.57 2.54 -13 3 0 0.09 2.17 13 3 0 -1.59 2.70 -13 3 0 -1.77 3.31 -13 3 0 -0.79 2.71 -14 -3 0 -0.99 2.21 -15 -3 0 4.59 3.23 0 4 0 1088.00 45.05 0 4 0 1137.47 45.39 0 4 0 1117.74 45.06 0 4 0 1067.56 44.88 0 4 0 1253.87 45.30 0 4 0 1130.46 45.18 0 4 0 1111.10 45.35 0 4 0 1120.01 45.28 1 -4 0 28.25 1.89 1 -4 0 27.78 2.01 1 4 0 27.54 2.23 -1 4 0 24.33 1.52 -1 4 0 28.03 2.28 -1 4 0 26.15 1.85 1 4 0 27.34 2.20 1 4 0 26.15 1.98 1 4 0 25.49 2.02 -1 4 0 26.36 1.86 -1 4 0 26.66 1.86 1 4 0 26.24 2.06 1 4 0 25.16 1.77 -1 4 0 27.03 1.75 1 4 0 27.35 1.83 1 4 0 24.72 1.92 1 4 0 27.99 2.12 -1 4 0 27.02 2.02 -1 4 0 27.01 1.79 1 4 0 28.13 1.81 1 4 0 26.67 1.91 -1 4 0 29.75 1.83 -1 4 0 26.32 1.72 -1 4 0 27.33 2.14 2 -4 0 596.36 24.16 -2 -4 0 570.71 23.98 -2 4 0 594.48 23.82 2 4 0 586.32 24.02 -2 4 0 579.47 23.76 -2 4 0 601.07 24.27 -2 4 0 571.65 23.81 -2 4 0 570.11 23.85 -2 4 0 595.55 23.81 2 4 0 566.67 23.71 -2 4 0 577.53 23.74 2 4 0 578.65 23.76 2 4 0 617.17 23.86 -2 4 0 565.88 23.70 2 4 0 587.23 23.68 2 4 0 644.75 24.55 2 4 0 558.18 23.64 -2 4 0 616.97 24.18 -2 4 0 571.00 23.75 -2 4 0 609.33 24.15 2 4 0 606.94 24.16 2 4 0 593.02 23.84 2 4 0 576.86 23.75 3 -4 0 83.71 3.80 -3 -4 0 84.72 10.02 -3 -4 0 87.83 4.45 3 -4 0 83.52 4.44 3 -4 0 86.10 4.11 -3 -4 0 75.58 4.21 -3 -4 0 76.65 4.01 -3 -4 0 74.93 9.08 -3 -4 0 76.14 3.74 3 4 0 82.56 4.01 3 4 0 82.37 4.11 -3 4 0 84.92 4.18 3 4 0 88.49 4.51 3 4 0 82.98 4.22 3 4 0 84.16 4.14 -3 4 0 91.99 4.52 -3 4 0 84.58 4.14 3 4 0 83.57 4.05 -3 4 0 86.24 4.62 -3 4 0 78.82 3.94 -3 4 0 88.38 4.18 -3 4 0 86.56 4.10 -3 4 0 83.05 9.63 3 4 0 87.54 4.24 -3 4 0 90.30 10.09 -3 4 0 86.83 4.05 -3 4 0 81.38 3.97 3 4 0 84.99 4.09 3 4 0 88.31 4.70 -3 4 0 88.27 4.12 3 4 0 83.83 4.40 -4 -4 0 4.18 1.61 -4 -4 0 3.84 1.20 4 -4 0 2.29 1.57 -4 -4 0 8.35 10.62 -4 -4 0 10.89 8.17 4 4 0 8.00 1.59 -4 4 0 7.89 1.45 -4 4 0 9.43 1.52 4 4 0 6.91 1.43 -4 4 0 9.41 1.57 -4 4 0 6.41 1.30 -4 4 0 8.12 1.36 -4 4 0 8.67 1.29 4 4 0 9.00 1.51 4 4 0 11.83 1.53 4 4 0 13.58 1.93 -4 4 0 8.28 7.62 4 4 0 10.13 1.90 4 4 0 10.59 1.82 -4 4 0 7.36 1.32 -4 4 0 8.56 1.87 -4 4 0 -3.44 9.03 4 4 0 7.14 1.88 -4 4 0 9.90 1.98 -5 -4 0 407.22 17.52 -5 -4 0 409.01 17.61 -5 -4 0 432.29 18.31 5 -4 0 414.56 17.86 -5 -4 0 405.00 17.51 -5 -4 0 430.73 35.69 5 -4 0 415.39 17.76 5 4 0 427.89 17.77 5 4 0 419.36 18.34 5 4 0 423.31 17.69 5 4 0 445.06 18.63 -5 4 0 432.78 17.73 -5 4 0 443.81 17.83 5 4 0 464.51 17.97 -5 4 0 423.92 17.70 5 4 0 428.35 17.67 5 4 0 429.52 17.67 -5 4 0 436.11 18.61 -5 4 0 444.98 17.80 -5 4 0 440.71 17.86 -5 4 0 378.41 27.18 -5 4 0 402.80 30.25 -5 4 0 426.08 17.86 -5 4 0 470.52 18.36 -5 4 0 435.16 18.44 5 4 0 444.37 18.04 6 -4 0 131.50 6.38 6 -4 0 131.56 6.39 -6 -4 0 135.80 6.59 -6 -4 0 136.63 6.11 6 -4 0 133.25 5.91 6 -4 0 129.07 6.35 6 -4 0 129.92 6.90 -6 -4 0 103.15 25.50 -6 -4 0 127.55 5.85 -6 -4 0 131.82 5.98 -6 4 0 128.45 6.97 -6 4 0 134.08 6.31 -6 4 0 126.64 7.09 6 4 0 130.18 6.12 6 4 0 127.63 7.11 6 4 0 122.94 6.39 -6 4 0 122.03 6.13 6 4 0 124.10 6.08 -6 4 0 130.46 6.27 -6 4 0 128.58 6.40 6 4 0 128.88 6.19 6 4 0 124.89 6.96 -6 4 0 120.98 6.01 -6 4 0 125.44 6.24 6 4 0 128.68 6.30 -6 4 0 119.56 6.03 -7 -4 0 30.18 2.76 -7 -4 0 27.96 2.40 7 -4 0 30.74 2.99 -7 -4 0 31.27 3.28 -7 -4 0 29.90 3.56 -7 -4 0 28.63 2.65 7 -4 0 30.87 3.83 7 -4 0 29.18 3.13 7 -4 0 28.92 3.23 -7 4 0 31.30 2.69 -7 4 0 33.77 3.72 -7 4 0 30.19 3.02 7 4 0 31.98 3.75 7 4 0 32.28 3.20 -7 4 0 28.62 2.71 7 4 0 32.74 2.81 -7 4 0 33.66 2.97 7 4 0 33.14 2.77 -7 4 0 32.19 2.74 7 4 0 29.98 3.06 7 4 0 36.85 3.04 -7 4 0 32.15 3.63 7 4 0 29.03 3.43 -7 4 0 33.27 2.96 -8 -4 0 39.69 3.15 8 -4 0 37.02 3.59 8 -4 0 38.98 3.71 -8 -4 0 37.55 3.71 8 -4 0 37.81 4.04 8 -4 0 43.09 4.50 -8 -4 0 35.53 4.29 -8 -4 0 37.81 3.13 -8 4 0 42.89 3.45 8 4 0 37.70 3.06 -8 4 0 36.51 3.12 8 4 0 35.85 3.21 8 4 0 39.94 3.07 -8 4 0 34.91 2.50 -8 4 0 39.22 3.43 8 4 0 38.94 3.65 -8 4 0 41.47 3.46 8 4 0 38.19 4.22 -8 4 0 35.45 4.16 8 4 0 31.21 4.64 -8 4 0 39.01 3.55 8 4 0 38.52 3.38 -8 4 0 39.10 4.33 8 4 0 42.74 3.39 8 4 0 32.88 3.43 9 -4 0 13.71 2.89 9 -4 0 13.45 2.75 -9 -4 0 14.95 2.07 9 -4 0 13.36 2.62 9 -4 0 16.47 3.95 -9 -4 0 15.06 2.84 -9 -4 0 15.48 2.28 9 -4 0 14.07 3.41 -9 -4 0 13.96 2.24 -9 4 0 11.49 1.58 -9 4 0 14.21 2.57 9 4 0 17.83 2.53 -9 4 0 15.08 2.33 -9 4 0 15.42 2.28 -9 4 0 17.12 2.34 -9 4 0 14.83 2.48 9 4 0 14.51 2.10 9 4 0 17.95 2.57 -9 4 0 13.89 2.32 9 4 0 13.74 2.70 -9 4 0 15.48 2.43 -9 4 0 14.79 3.27 9 4 0 12.18 2.36 9 4 0 14.22 3.25 -9 4 0 18.75 2.74 9 4 0 14.47 2.15 -9 4 0 11.61 3.04 9 4 0 13.43 2.11 -10 -4 0 22.51 3.05 10 -4 0 13.43 3.64 -10 -4 0 12.86 2.65 10 -4 0 14.27 5.49 10 -4 0 17.71 3.18 10 -4 0 19.78 4.58 -10 -4 0 16.03 2.68 -10 -4 0 15.43 2.34 -10 -4 0 14.31 2.55 10 -4 0 17.85 3.24 -10 4 0 15.24 2.71 10 4 0 17.06 2.60 -10 4 0 9.14 3.35 -10 4 0 16.50 3.55 -10 4 0 13.95 3.01 -10 4 0 16.69 2.73 -10 4 0 17.16 2.66 10 4 0 13.85 3.84 -10 4 0 13.88 2.72 10 4 0 14.89 2.29 10 4 0 16.76 2.46 -10 4 0 14.01 2.39 10 4 0 12.31 2.68 10 4 0 15.21 2.72 10 4 0 11.42 3.47 10 4 0 14.99 2.71 -11 -4 0 7.56 3.32 -11 -4 0 13.65 2.95 -11 -4 0 6.87 2.69 -11 -4 0 7.88 2.44 -11 -4 0 0.57 2.51 11 -4 0 8.35 3.55 -11 -4 0 10.02 3.42 11 -4 0 8.55 3.93 11 -4 0 6.87 2.89 -11 4 0 10.31 2.43 11 4 0 4.14 3.57 11 4 0 12.09 2.72 11 4 0 9.59 2.73 11 4 0 9.14 2.50 -11 4 0 6.95 2.74 -11 4 0 6.79 3.68 11 4 0 7.28 2.64 -11 4 0 9.52 2.91 11 4 0 10.86 2.36 -11 4 0 5.83 1.85 11 4 0 7.17 2.92 -11 4 0 10.25 2.65 -11 4 0 9.14 2.85 -12 -4 0 15.65 2.75 -12 -4 0 5.57 3.96 12 -4 0 8.33 3.47 12 -4 0 9.68 5.38 -12 -4 0 10.21 3.35 12 -4 0 11.27 4.52 -12 4 0 9.26 2.94 12 4 0 7.67 3.55 12 4 0 2.39 5.99 -12 4 0 15.38 3.12 -12 4 0 4.25 4.71 12 4 0 16.17 3.56 -13 -4 0 -4.76 2.53 13 -4 0 0.25 2.67 -13 -4 0 1.89 2.45 13 -4 0 -2.18 4.40 -13 4 0 1.07 2.86 -13 4 0 -3.71 4.27 -13 4 0 3.49 2.67 13 4 0 0.70 2.83 13 4 0 -0.65 3.15 -14 -4 0 4.35 2.19 -14 4 0 3.97 3.29 -15 -4 0 -0.04 1.91 0 5 0 -0.27 0.97 0 5 0 0.00 0.76 0 5 0 -0.20 1.17 0 5 0 -0.34 0.68 0 5 0 0.05 0.78 0 5 0 0.19 0.97 0 5 0 0.22 0.83 0 5 0 0.12 0.72 0 5 0 1.61 1.08 0 5 0 -0.87 0.84 0 5 0 0.84 1.01 0 5 0 0.28 0.93 0 5 0 -0.20 0.89 0 5 0 -0.48 1.12 0 5 0 -0.69 0.81 1 -5 0 212.99 8.92 1 -5 0 196.85 9.86 -1 -5 0 199.49 9.32 -1 5 0 215.25 8.84 1 5 0 210.94 9.32 1 5 0 209.07 8.83 1 5 0 201.63 8.73 -1 5 0 212.58 9.31 -1 5 0 206.18 8.87 1 5 0 215.32 9.23 1 5 0 213.26 9.26 1 5 0 211.53 8.86 1 5 0 208.98 8.68 1 5 0 206.08 8.84 -1 5 0 196.86 8.71 1 5 0 199.98 8.79 -1 5 0 205.21 8.95 -1 5 0 205.53 8.85 -1 5 0 204.05 8.74 -1 5 0 204.87 8.85 1 5 0 210.19 8.88 -1 5 0 207.37 8.81 -1 5 0 203.10 8.52 1 5 0 204.55 8.70 1 5 0 196.91 8.60 -1 5 0 204.46 9.14 -1 5 0 210.01 8.86 1 5 0 202.74 8.73 1 5 0 196.82 8.60 -1 5 0 202.79 8.72 -1 5 0 209.05 9.41 2 -5 0 18.63 1.80 -2 -5 0 18.66 2.29 2 -5 0 19.71 2.09 2 5 0 13.21 1.80 2 5 0 13.77 1.67 2 5 0 13.60 2.03 -2 5 0 14.78 1.85 -2 5 0 12.01 1.58 -2 5 0 13.30 1.60 -2 5 0 14.05 1.53 2 5 0 13.92 1.48 -2 5 0 12.91 1.96 2 5 0 11.93 1.66 -2 5 0 14.06 1.67 2 5 0 12.88 1.58 2 5 0 12.63 2.03 2 5 0 15.26 1.64 2 5 0 13.54 1.49 2 5 0 11.92 1.71 -2 5 0 14.52 1.59 -2 5 0 13.97 1.49 2 5 0 12.76 1.50 -2 5 0 13.02 1.59 -2 5 0 12.88 2.01 -2 5 0 15.89 1.78 2 5 0 12.76 1.44 -3 -5 0 57.86 3.29 -3 -5 0 58.05 3.70 3 -5 0 62.97 3.53 -3 -5 0 64.57 4.07 3 -5 0 61.21 4.00 3 5 0 60.26 3.50 3 5 0 60.43 3.65 3 5 0 60.28 3.86 -3 5 0 57.85 12.23 -3 5 0 64.43 4.18 -3 5 0 61.49 3.53 -3 5 0 63.69 3.49 -3 5 0 64.83 3.63 3 5 0 62.15 4.38 -3 5 0 64.93 3.71 -3 5 0 60.47 3.43 3 5 0 60.27 3.65 -3 5 0 64.95 3.59 -3 5 0 62.81 3.49 3 5 0 67.59 3.78 3 5 0 62.51 4.09 3 5 0 62.57 3.63 -3 5 0 70.52 9.79 -3 5 0 62.27 4.27 -3 5 0 60.67 3.61 3 5 0 60.86 3.49 3 5 0 61.18 3.53 -4 -5 0 89.62 4.56 -4 -5 0 96.06 5.99 4 -5 0 92.39 5.31 -4 -5 0 83.06 15.32 4 -5 0 89.97 4.70 4 -5 0 91.13 4.47 -4 -5 0 87.34 4.26 4 5 0 94.00 4.70 -4 5 0 89.39 4.66 4 5 0 89.31 5.25 4 5 0 94.69 5.68 -4 5 0 60.71 11.89 -4 5 0 91.59 4.77 -4 5 0 92.13 4.68 4 5 0 92.97 4.78 -4 5 0 96.28 5.45 -4 5 0 87.60 4.81 -4 5 0 96.87 4.80 4 5 0 86.19 4.80 4 5 0 94.58 4.95 -4 5 0 93.32 4.92 4 5 0 89.02 4.94 -4 5 0 92.21 4.75 -4 5 0 95.80 5.71 4 5 0 89.00 4.78 5 -5 0 58.58 4.36 -5 -5 0 62.29 4.29 5 -5 0 60.43 3.89 -5 -5 0 57.77 3.45 -5 -5 0 63.32 3.41 5 -5 0 61.47 3.73 -5 -5 0 61.37 23.93 -5 -5 0 62.14 3.68 5 -5 0 64.84 3.69 5 5 0 62.33 4.73 5 5 0 60.34 3.83 -5 5 0 60.35 3.94 -5 5 0 61.14 3.69 5 5 0 63.70 3.98 5 5 0 58.66 4.32 5 5 0 58.31 4.06 -5 5 0 61.82 3.71 5 5 0 60.97 3.82 5 5 0 59.87 3.75 -5 5 0 61.13 3.67 -5 5 0 64.32 3.81 -5 5 0 60.42 3.74 -5 5 0 61.25 4.57 -5 5 0 62.54 4.77 -5 5 0 61.70 3.87 5 5 0 62.78 3.81 -6 -5 0 51.21 3.06 -6 -5 0 51.81 3.88 6 -5 0 50.88 3.59 6 -5 0 55.99 3.60 -6 -5 0 48.71 3.32 6 -5 0 52.94 4.17 6 -5 0 48.94 3.44 -6 -5 0 52.66 3.04 -6 5 0 46.30 3.28 -6 5 0 43.07 3.60 -6 5 0 42.94 3.26 -6 5 0 43.49 3.16 6 5 0 47.80 3.56 6 5 0 41.85 4.06 -6 5 0 44.65 3.23 -6 5 0 44.86 3.44 -6 5 0 44.48 3.43 6 5 0 45.15 3.63 -6 5 0 43.86 4.23 6 5 0 41.25 4.27 6 5 0 48.50 3.31 -6 5 0 45.44 4.19 6 5 0 46.80 3.32 6 5 0 41.26 3.31 6 5 0 47.35 3.35 7 -5 0 237.06 10.39 7 -5 0 233.90 10.35 -7 -5 0 233.08 9.90 -7 -5 0 222.64 9.71 -7 -5 0 239.13 10.55 7 -5 0 232.38 11.05 -7 -5 0 222.19 9.81 -7 -5 0 222.44 11.35 7 5 0 202.81 9.82 -7 5 0 230.87 11.36 -7 5 0 218.66 10.27 -7 5 0 236.08 10.55 7 5 0 211.10 11.11 -7 5 0 212.01 10.21 -7 5 0 220.56 10.25 7 5 0 230.05 9.92 -7 5 0 225.38 11.26 7 5 0 214.66 10.00 7 5 0 233.41 10.63 7 5 0 226.31 11.17 -7 5 0 223.10 10.63 7 5 0 220.25 9.90 -7 5 0 226.67 10.28 7 5 0 233.01 10.22 -7 5 0 226.28 9.59 7 5 0 231.34 10.23 -8 -5 0 31.55 3.74 8 -5 0 26.81 4.51 8 -5 0 28.11 3.82 -8 -5 0 28.11 2.98 -8 -5 0 24.12 2.57 8 -5 0 23.45 2.96 8 -5 0 31.31 3.98 8 -5 0 29.27 3.38 -8 -5 0 32.32 2.99 8 5 0 26.64 2.67 8 5 0 26.39 3.01 -8 5 0 23.89 3.75 -8 5 0 24.20 2.17 8 5 0 24.74 3.17 -8 5 0 28.39 3.07 -8 5 0 25.96 3.07 -8 5 0 28.35 3.98 8 5 0 26.36 3.15 8 5 0 24.37 3.78 8 5 0 28.87 2.96 -8 5 0 26.85 3.67 -8 5 0 21.90 2.78 -8 5 0 26.36 2.97 8 5 0 30.01 3.31 8 5 0 26.45 2.73 -8 5 0 28.77 3.33 -8 5 0 25.34 2.71 9 -5 0 30.21 3.69 -9 -5 0 29.66 3.60 -9 -5 0 32.55 3.06 9 -5 0 27.36 3.49 9 -5 0 37.02 5.57 -9 -5 0 28.30 3.46 -9 -5 0 30.79 3.02 9 -5 0 36.09 4.63 9 -5 0 30.14 3.88 -9 5 0 33.38 3.76 -9 5 0 24.55 4.08 -9 5 0 29.85 3.47 9 5 0 25.36 4.17 -9 5 0 32.82 3.81 9 5 0 31.38 3.88 -9 5 0 28.66 2.58 -9 5 0 32.90 3.61 9 5 0 31.43 4.00 -9 5 0 28.09 3.32 9 5 0 31.03 3.59 9 5 0 34.71 3.75 9 5 0 33.57 3.36 9 5 0 32.96 3.66 9 5 0 33.22 3.33 -9 5 0 33.56 3.71 -9 5 0 29.73 4.43 -10 -5 0 19.22 3.87 10 -5 0 29.80 3.70 10 -5 0 21.81 3.69 10 -5 0 39.70 5.96 10 -5 0 15.72 3.66 -10 -5 0 21.14 2.59 -10 -5 0 18.47 2.83 10 -5 0 21.10 3.38 -10 -5 0 19.13 2.92 -10 -5 0 26.33 3.02 10 -5 0 19.10 4.60 10 5 0 19.14 2.57 10 5 0 16.55 4.19 -10 5 0 19.64 2.05 -10 5 0 27.32 3.20 -10 5 0 15.82 3.13 10 5 0 17.09 2.70 10 5 0 21.93 2.72 -10 5 0 23.25 3.26 10 5 0 22.78 3.58 10 5 0 20.48 2.95 10 5 0 22.99 3.04 -10 5 0 23.23 3.18 -10 5 0 19.22 2.94 10 5 0 28.95 3.77 -10 5 0 22.16 3.15 11 -5 0 4.51 3.48 11 -5 0 2.11 2.72 -11 -5 0 4.09 2.63 -11 -5 0 3.33 2.48 -11 -5 0 9.81 3.26 -11 -5 0 1.87 2.52 -11 -5 0 4.50 3.05 -11 -5 0 12.25 2.49 11 -5 0 1.17 3.68 -11 5 0 2.60 3.88 11 5 0 5.79 2.53 -11 5 0 2.43 2.90 -11 5 0 2.04 2.33 -11 5 0 3.17 1.53 11 5 0 -0.68 2.65 11 5 0 5.98 3.84 11 5 0 5.21 2.25 11 5 0 2.91 2.79 11 5 0 1.25 2.31 -11 5 0 4.15 2.61 11 5 0 1.94 2.42 -11 5 0 4.20 3.07 12 -5 0 -1.91 2.65 -12 -5 0 1.03 2.36 -12 -5 0 -2.92 2.65 12 -5 0 -1.02 3.22 -12 -5 0 -3.02 2.47 -12 5 0 -1.07 2.47 12 5 0 1.30 2.44 12 5 0 -1.94 2.25 -12 5 0 -1.65 3.36 -12 5 0 -2.94 2.43 12 5 0 3.20 2.58 12 5 0 -0.17 2.91 -13 -5 0 0.64 2.82 13 -5 0 8.57 3.21 -13 -5 0 15.05 2.77 13 -5 0 6.13 3.74 -13 5 0 13.34 3.39 13 5 0 8.35 3.27 -13 5 0 14.58 4.14 13 5 0 9.52 2.75 -14 -5 0 1.59 2.14 -14 5 0 2.94 3.84 -15 -5 0 1.28 1.77 0 -6 0 490.96 21.19 0 6 0 516.71 21.57 0 6 0 504.14 20.61 0 6 0 512.38 20.81 0 6 0 506.30 20.92 0 6 0 497.19 20.76 0 6 0 488.39 20.68 0 6 0 505.45 20.76 0 6 0 527.13 21.30 0 6 0 513.96 20.89 0 6 0 493.17 20.49 0 6 0 509.10 20.89 0 6 0 504.15 20.85 0 6 0 524.22 21.12 0 6 0 532.54 21.53 0 6 0 507.43 20.99 0 6 0 503.43 20.58 1 -6 0 285.96 11.35 -1 -6 0 271.07 12.00 -1 6 0 234.25 11.06 1 6 0 251.13 11.11 1 6 0 258.09 11.08 1 6 0 260.94 11.54 -1 6 0 256.17 10.96 1 6 0 270.43 11.82 1 6 0 259.80 10.90 1 6 0 257.98 10.83 -1 6 0 259.51 11.12 -1 6 0 255.54 11.02 1 6 0 259.09 11.11 -1 6 0 264.87 11.90 1 6 0 262.64 11.22 -1 6 0 255.30 11.14 1 6 0 262.92 11.56 1 6 0 259.31 11.18 -1 6 0 260.50 11.09 -1 6 0 270.60 11.57 -1 6 0 266.53 11.18 1 6 0 260.85 11.14 -1 6 0 263.04 11.23 1 6 0 254.81 10.99 1 6 0 255.90 10.98 1 6 0 274.88 11.80 -1 6 0 265.41 11.78 -1 6 0 249.55 11.00 -1 6 0 252.62 10.73 -1 6 0 252.96 11.27 1 6 0 256.26 10.96 1 6 0 241.28 10.84 2 -6 0 80.28 4.20 -2 -6 0 76.64 4.49 2 -6 0 81.67 4.75 -2 -6 0 77.99 5.11 2 6 0 81.91 4.41 -2 6 0 85.12 4.32 2 6 0 81.34 4.41 -2 6 0 89.62 4.83 -2 6 0 81.44 3.91 -2 6 0 79.02 4.32 2 6 0 81.30 4.20 2 6 0 77.28 4.30 2 6 0 84.25 4.31 2 6 0 85.92 4.99 2 6 0 82.95 4.43 2 6 0 84.38 5.08 -2 6 0 86.91 5.32 -2 6 0 83.57 4.42 -2 6 0 83.57 4.34 -2 6 0 89.65 5.16 2 6 0 84.03 4.46 2 6 0 78.76 4.36 -2 6 0 85.48 4.57 2 6 0 83.96 4.79 -2 6 0 80.42 4.28 2 6 0 79.30 5.10 2 6 0 79.67 4.35 2 6 0 84.04 4.46 -3 -6 0 95.04 5.02 -3 -6 0 101.83 5.83 -3 -6 0 96.32 5.08 3 -6 0 99.83 5.17 -3 -6 0 94.69 5.58 3 -6 0 101.83 5.72 -3 6 0 107.86 5.22 3 6 0 107.53 5.20 -3 6 0 104.61 5.24 -3 6 0 104.46 5.16 3 6 0 102.92 6.04 3 6 0 94.32 4.97 3 6 0 99.99 5.44 -3 6 0 111.81 5.46 -3 6 0 109.73 5.95 -3 6 0 106.09 5.35 -3 6 0 110.12 6.37 3 6 0 106.16 5.28 3 6 0 103.62 5.09 3 6 0 106.00 5.10 3 6 0 99.05 5.23 3 6 0 105.78 5.37 3 6 0 100.16 5.63 3 6 0 109.23 5.91 3 6 0 100.91 5.26 -3 6 0 104.85 5.22 -3 6 0 108.27 5.50 -3 6 0 106.65 5.17 -4 -6 0 186.47 8.24 -4 -6 0 188.67 8.94 4 -6 0 185.44 9.01 4 -6 0 179.54 8.06 4 -6 0 182.43 8.42 4 6 0 182.84 8.33 -4 6 0 187.98 8.61 -4 6 0 180.86 8.45 4 6 0 187.15 8.25 4 6 0 191.32 8.48 4 6 0 187.73 8.31 -4 6 0 186.62 8.39 -4 6 0 188.87 8.45 -4 6 0 185.73 8.43 -4 6 0 178.05 9.36 4 6 0 183.37 8.39 -4 6 0 182.46 8.74 -4 6 0 191.90 9.26 4 6 0 184.93 9.03 4 6 0 192.32 8.66 4 6 0 187.07 8.40 -4 6 0 183.64 8.37 -5 -6 0 218.64 9.90 5 -6 0 212.31 9.25 5 -6 0 203.58 9.99 5 -6 0 211.24 9.52 5 -6 0 210.12 9.45 -5 -6 0 212.74 8.98 -5 -6 0 208.13 9.12 -5 6 0 196.05 9.39 -5 6 0 216.35 9.50 5 6 0 210.65 9.31 5 6 0 208.57 9.34 -5 6 0 205.09 9.34 -5 6 0 206.99 9.41 5 6 0 212.92 9.34 -5 6 0 206.86 9.58 -5 6 0 202.36 10.45 -5 6 0 208.25 9.76 5 6 0 204.65 9.67 5 6 0 202.39 10.36 5 6 0 206.30 10.15 -5 6 0 212.00 9.41 -5 6 0 216.23 10.41 5 6 0 211.58 9.49 5 6 0 216.18 9.25 -6 -6 0 173.35 9.39 -6 -6 0 163.85 7.63 -6 -6 0 174.39 7.66 -6 -6 0 167.01 8.39 -6 -6 0 175.71 7.91 6 -6 0 173.13 8.21 6 -6 0 168.32 8.77 6 -6 0 164.57 8.06 6 -6 0 177.52 8.08 -6 6 0 180.01 8.18 -6 6 0 175.96 8.27 6 6 0 175.39 8.03 -6 6 0 166.95 8.27 6 6 0 180.16 7.88 -6 6 0 171.87 9.22 6 6 0 177.97 8.19 6 6 0 148.01 7.81 6 6 0 177.62 7.92 -6 6 0 174.06 9.16 -6 6 0 177.15 8.15 6 6 0 156.59 7.78 6 6 0 169.70 8.40 -6 6 0 177.71 8.48 -6 6 0 167.92 8.19 -6 6 0 174.41 8.05 6 6 0 174.82 7.94 6 6 0 160.70 9.07 -6 6 0 178.15 7.55 6 6 0 166.45 8.93 -6 6 0 166.68 8.12 -7 -6 0 7.87 1.79 7 -6 0 7.16 2.09 -7 -6 0 7.88 2.25 7 -6 0 6.63 1.96 7 -6 0 8.18 2.22 -7 -6 0 5.60 3.00 -7 -6 0 8.86 1.82 -7 -6 0 7.51 1.67 7 -6 0 5.30 2.39 -7 6 0 8.33 2.05 7 6 0 6.40 1.96 -7 6 0 6.14 1.88 -7 6 0 6.41 2.10 7 6 0 6.01 2.62 -7 6 0 8.04 2.75 7 6 0 3.88 1.75 -7 6 0 6.45 1.85 -7 6 0 6.02 1.78 7 6 0 6.75 2.31 7 6 0 9.02 1.88 7 6 0 9.10 1.98 -7 6 0 2.85 2.35 7 6 0 8.55 2.13 -7 6 0 9.55 2.11 -7 6 0 6.75 1.42 7 6 0 5.99 3.06 7 6 0 8.92 1.94 -7 6 0 6.07 1.94 8 -6 0 97.44 6.08 -8 -6 0 94.88 5.23 -8 -6 0 90.35 5.93 8 -6 0 91.30 5.93 8 -6 0 86.69 5.61 -8 -6 0 94.97 5.20 8 -6 0 90.26 6.71 -8 -6 0 86.34 4.87 8 -6 0 91.84 7.81 8 6 0 95.13 5.59 8 6 0 98.00 5.29 -8 6 0 95.95 5.74 -8 6 0 98.07 5.58 -8 6 0 93.55 5.82 8 6 0 95.44 5.54 -8 6 0 100.04 5.89 -8 6 0 93.58 5.86 -8 6 0 93.83 5.99 8 6 0 99.35 5.40 -8 6 0 93.44 5.61 8 6 0 88.63 5.34 -8 6 0 96.97 7.16 8 6 0 91.10 6.96 8 6 0 92.18 5.60 8 6 0 87.73 6.08 -8 6 0 99.27 7.11 -8 6 0 100.74 4.76 9 -6 0 53.24 6.41 -9 -6 0 52.35 3.93 -9 -6 0 60.35 4.49 9 -6 0 60.91 5.01 -9 -6 0 59.76 4.30 -9 -6 0 34.22 7.13 9 6 0 57.75 4.57 -9 6 0 60.02 5.11 -9 6 0 62.79 4.95 -9 6 0 56.65 5.01 9 6 0 63.18 4.31 -9 6 0 60.42 5.21 9 6 0 60.14 4.44 -9 6 0 59.56 3.50 9 6 0 58.73 4.79 -9 6 0 60.71 6.40 -9 6 0 59.15 6.88 9 6 0 58.13 4.40 9 6 0 63.53 6.89 9 6 0 52.93 6.27 -10 -6 0 11.59 2.46 -10 -6 0 15.25 2.78 -10 -6 0 11.71 3.28 10 -6 0 16.56 3.58 -10 -6 0 15.82 2.78 10 -6 0 22.13 3.52 -10 -6 0 15.31 2.67 10 -6 0 9.40 3.91 10 -6 0 15.18 3.22 10 -6 0 15.02 3.75 -10 6 0 16.63 3.11 10 6 0 15.14 2.57 -10 6 0 23.58 3.20 10 6 0 11.85 2.73 10 6 0 18.52 2.98 10 6 0 14.91 2.45 10 6 0 8.74 4.12 10 6 0 15.94 3.16 -10 6 0 17.88 1.94 -10 6 0 12.65 2.77 -10 6 0 15.33 3.25 -10 6 0 13.03 4.41 -10 6 0 18.65 3.20 10 6 0 19.41 2.68 10 6 0 12.92 3.33 -10 6 0 19.26 3.11 -10 6 0 14.85 3.70 11 -6 0 22.70 5.05 11 -6 0 21.84 3.98 -11 -6 0 31.42 4.54 11 -6 0 33.54 5.08 11 -6 0 16.64 4.72 -11 -6 0 19.71 3.95 11 -6 0 26.57 5.17 -11 -6 0 32.63 4.71 -11 -6 0 33.78 4.52 11 6 0 24.57 3.69 -11 6 0 29.95 5.93 11 6 0 17.40 4.33 -11 6 0 30.57 4.40 11 6 0 25.93 3.35 -11 6 0 33.89 4.71 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6.57 -1 7 0 124.78 6.13 -1 7 0 142.59 6.70 1 7 0 141.55 6.62 -1 7 0 133.13 6.39 -1 7 0 129.74 6.20 1 7 0 141.15 7.43 1 7 0 140.79 6.42 -1 7 0 141.70 6.99 1 7 0 155.86 6.70 1 7 0 139.62 6.67 -1 7 0 142.90 7.08 -1 7 0 143.59 6.66 -1 7 0 136.16 6.56 -1 7 0 142.35 6.75 -1 7 0 143.36 6.66 -1 7 0 132.24 6.12 1 7 0 140.23 6.68 1 7 0 142.25 7.12 1 7 0 140.43 6.67 1 7 0 143.72 7.16 1 7 0 140.03 6.68 1 7 0 145.61 6.89 2 -7 0 270.51 11.38 -2 -7 0 272.62 12.40 -2 -7 0 267.02 11.64 -2 7 0 267.08 11.34 2 7 0 254.19 11.43 2 7 0 265.59 12.09 -2 7 0 262.51 11.42 -2 7 0 262.36 11.57 2 7 0 262.92 11.09 2 7 0 255.00 11.22 -2 7 0 269.47 12.53 -2 7 0 276.79 12.25 2 7 0 253.20 11.26 2 7 0 258.61 11.46 -2 7 0 245.07 10.94 -2 7 0 256.50 12.15 2 7 0 263.37 11.88 2 7 0 249.84 11.05 -2 7 0 241.52 11.02 -2 7 0 271.07 11.41 -2 7 0 266.39 11.51 2 7 0 267.92 11.43 -2 7 0 273.05 11.43 2 7 0 250.07 11.14 2 7 0 265.59 11.34 2 7 0 271.23 11.41 2 7 0 264.01 11.29 2 7 0 258.27 11.18 -2 7 0 274.24 11.78 -3 -7 0 118.64 6.89 3 -7 0 115.18 6.41 3 -7 0 113.74 5.84 -3 -7 0 105.07 5.91 -3 -7 0 96.75 5.64 -3 -7 0 104.62 6.41 -3 -7 0 113.09 6.49 3 7 0 122.29 5.65 -3 7 0 122.77 5.91 -3 7 0 124.87 6.06 3 7 0 108.86 5.61 -3 7 0 121.33 6.21 3 7 0 124.29 5.85 -3 7 0 122.43 6.14 3 7 0 120.31 6.46 3 7 0 118.45 5.86 3 7 0 119.67 5.93 -3 7 0 123.61 6.72 -3 7 0 114.82 5.86 3 7 0 123.07 6.77 -3 7 0 122.52 7.01 3 7 0 114.64 5.71 3 7 0 123.76 6.04 -3 7 0 119.59 5.81 -3 7 0 122.52 5.88 -3 7 0 122.09 5.86 3 7 0 123.32 6.62 3 7 0 123.33 5.88 -4 -7 0 19.34 2.76 4 -7 0 19.17 2.80 4 -7 0 19.29 2.25 -4 -7 0 17.46 3.11 4 -7 0 17.52 2.06 -4 -7 0 20.66 2.14 4 7 0 20.40 3.19 -4 7 0 15.69 2.03 -4 7 0 20.01 2.22 -4 7 0 21.09 3.16 4 7 0 20.44 2.67 -4 7 0 18.67 2.56 4 7 0 20.33 2.28 4 7 0 21.29 2.21 4 7 0 17.39 2.05 4 7 0 20.71 2.11 4 7 0 16.29 2.21 -4 7 0 20.51 2.30 -4 7 0 18.70 2.36 4 7 0 22.62 2.40 -4 7 0 20.60 2.94 4 7 0 19.17 2.66 -4 7 0 19.92 2.37 -4 7 0 18.46 2.18 5 -7 0 87.03 4.74 5 -7 0 83.54 4.96 5 -7 0 84.18 5.36 5 -7 0 86.19 4.58 -5 -7 0 84.88 4.21 -5 -7 0 82.54 4.45 -5 -7 0 88.89 5.42 -5 7 0 73.88 4.86 -5 7 0 86.09 4.81 5 7 0 83.19 4.70 5 7 0 82.95 5.53 5 7 0 81.53 4.68 5 7 0 90.78 5.16 -5 7 0 83.37 5.74 -5 7 0 80.47 4.69 5 7 0 79.15 4.53 5 7 0 81.33 4.72 5 7 0 83.83 4.61 -5 7 0 84.93 5.06 -5 7 0 88.69 4.20 -5 7 0 84.65 4.74 -5 7 0 80.30 4.73 5 7 0 74.34 4.76 5 7 0 79.10 4.99 -5 7 0 85.23 5.89 -5 7 0 82.68 4.90 -5 7 0 87.33 5.62 -6 -7 0 0.99 1.55 6 -7 0 1.88 1.86 6 -7 0 3.81 1.69 -6 -7 0 4.03 2.02 -6 -7 0 2.02 1.41 6 -7 0 0.39 1.88 6 -7 0 3.03 1.72 6 7 0 -2.04 1.51 6 7 0 0.97 1.55 -6 7 0 1.35 1.57 6 7 0 2.01 2.15 -6 7 0 2.86 1.53 6 7 0 1.03 1.60 6 7 0 0.97 1.65 6 7 0 2.55 1.56 -6 7 0 0.51 1.64 6 7 0 0.82 1.78 -6 7 0 0.24 1.24 6 7 0 1.41 1.93 6 7 0 -0.23 1.68 -6 7 0 2.40 1.77 -6 7 0 1.73 1.83 -6 7 0 2.51 1.69 -6 7 0 1.10 1.75 7 -7 0 6.72 2.09 7 -7 0 6.69 2.48 7 -7 0 6.60 2.25 -7 -7 0 5.84 1.75 7 -7 0 5.21 3.43 7 -7 0 6.03 2.57 -7 -7 0 7.02 1.69 -7 -7 0 7.48 2.43 -7 -7 0 7.78 1.99 -7 7 0 5.89 2.07 -7 7 0 6.79 2.95 7 7 0 2.93 2.68 7 7 0 6.98 2.11 7 7 0 6.84 2.21 -7 7 0 2.35 2.72 7 7 0 5.76 2.02 7 7 0 5.67 2.46 7 7 0 6.74 2.08 -7 7 0 6.10 2.19 7 7 0 5.58 1.93 7 7 0 7.59 2.10 -7 7 0 6.13 2.12 -7 7 0 4.97 2.13 -7 7 0 5.39 1.96 -7 7 0 7.10 2.41 -7 7 0 9.94 2.41 -7 7 0 4.13 1.52 8 -7 0 2.57 3.40 -8 -7 0 0.99 1.67 8 -7 0 2.66 2.17 -8 -7 0 -0.06 2.36 8 -7 0 2.41 2.89 8 7 0 0.41 2.46 8 7 0 0.84 3.00 -8 7 0 1.20 2.70 -8 7 0 1.81 2.74 -8 7 0 1.21 3.12 -8 7 0 2.07 3.34 -8 7 0 1.24 2.14 -8 7 0 2.66 2.31 8 7 0 3.32 2.53 8 7 0 5.39 2.25 -8 7 0 -0.04 2.29 -8 7 0 3.34 3.82 8 7 0 -0.26 2.39 9 -7 0 14.10 3.23 -9 -7 0 11.66 2.19 9 -7 0 7.49 3.69 -9 -7 0 12.00 3.20 -9 -7 0 11.63 2.47 9 -7 0 11.87 2.91 9 -7 0 10.40 3.25 -9 -7 0 11.52 2.47 9 7 0 14.15 2.78 9 7 0 13.47 2.89 -9 7 0 13.28 2.82 -9 7 0 11.54 3.14 -9 7 0 11.01 2.86 -9 7 0 9.33 2.78 9 7 0 12.91 2.50 9 7 0 9.08 2.59 -9 7 0 16.37 3.45 9 7 0 11.07 2.51 -9 7 0 12.25 2.66 9 7 0 9.23 2.33 -9 7 0 12.92 1.82 -9 7 0 10.63 4.43 -9 7 0 14.15 2.88 9 7 0 9.64 3.18 -10 -7 0 7.77 2.53 -10 -7 0 8.57 2.68 -10 -7 0 10.32 2.57 10 -7 0 9.72 3.12 10 -7 0 13.29 3.54 -10 -7 0 5.86 4.51 10 -7 0 14.14 3.89 10 -7 0 15.64 3.51 10 -7 0 1.28 5.25 -10 7 0 12.36 6.18 10 7 0 12.19 2.59 -10 7 0 5.25 3.99 10 7 0 11.69 2.47 -10 7 0 11.67 2.78 -10 7 0 15.43 3.03 -10 7 0 11.19 2.93 10 7 0 7.81 2.49 10 7 0 12.61 2.47 -10 7 0 19.62 3.76 -10 7 0 15.20 3.36 10 7 0 8.42 2.48 -10 7 0 13.41 3.26 -10 7 0 10.40 1.77 10 7 0 10.06 3.26 10 7 0 15.74 4.68 11 -7 0 5.04 2.94 -11 -7 0 4.91 2.65 -11 -7 0 4.46 2.78 -11 -7 0 2.35 2.58 11 -7 0 -0.02 3.44 11 -7 0 0.33 3.45 11 -7 0 3.61 4.37 -11 -7 0 9.55 3.15 11 7 0 0.97 2.98 -11 7 0 11.84 3.39 11 7 0 -0.98 2.06 11 7 0 3.14 2.48 11 7 0 6.04 2.36 -11 7 0 3.18 1.53 -11 7 0 10.31 3.46 -11 7 0 3.40 2.37 11 7 0 5.09 2.53 11 7 0 1.06 2.27 -11 7 0 5.33 3.03 -11 7 0 2.37 2.72 -12 -7 0 4.13 2.98 12 -7 0 -4.09 3.25 12 -7 0 2.76 3.24 -12 -7 0 -2.00 2.63 -12 -7 0 3.07 2.37 -12 7 0 5.64 1.59 12 7 0 3.83 2.28 -12 7 0 3.19 2.49 12 7 0 2.38 2.27 -12 7 0 6.18 3.19 -13 -7 0 7.55 2.42 -13 7 0 6.46 2.48 13 7 0 6.65 3.45 -14 -7 0 0.25 1.92 -14 7 0 -0.66 1.92 0 -8 0 74.63 4.99 0 -8 0 82.78 6.09 0 8 0 83.65 4.35 0 8 0 79.73 4.03 0 8 0 80.07 4.88 0 8 0 86.22 4.36 0 8 0 77.77 4.58 0 8 0 77.37 4.08 0 8 0 86.67 5.00 0 8 0 79.75 4.76 0 8 0 78.98 5.59 0 8 0 77.51 4.12 0 8 0 79.67 4.42 0 8 0 84.50 5.45 0 8 0 79.27 4.62 0 8 0 80.77 4.32 0 8 0 82.91 4.56 1 -8 0 93.50 5.46 1 -8 0 102.65 6.85 1 -8 0 94.87 5.64 -1 -8 0 88.02 6.46 -1 8 0 92.99 4.65 -1 8 0 99.76 5.66 1 8 0 105.26 5.30 -1 8 0 86.33 4.53 1 8 0 99.23 5.26 1 8 0 100.92 5.53 1 8 0 102.27 4.98 -1 8 0 96.68 5.58 1 8 0 103.13 5.25 1 8 0 97.26 5.30 -1 8 0 101.20 5.30 -1 8 0 97.12 5.13 -1 8 0 101.11 5.09 -1 8 0 102.00 5.25 -1 8 0 106.10 6.56 1 8 0 100.48 5.26 1 8 0 100.84 5.09 1 8 0 100.84 4.98 1 8 0 98.05 5.63 1 8 0 96.40 4.85 1 8 0 99.89 4.99 -1 8 0 102.60 6.11 -1 8 0 98.53 5.05 -1 8 0 90.20 4.69 -1 8 0 99.16 4.90 1 8 0 101.94 4.82 -1 8 0 103.38 5.34 -1 8 0 108.26 5.62 1 8 0 101.35 6.13 -2 -8 0 71.66 5.19 -2 -8 0 76.18 6.97 -2 -8 0 72.98 5.40 2 -8 0 61.85 4.14 2 -8 0 74.02 5.84 2 -8 0 69.68 4.64 -2 8 0 73.97 5.41 2 8 0 72.73 4.13 -2 8 0 76.93 4.70 -2 8 0 70.58 4.23 2 8 0 68.85 3.90 2 8 0 61.34 4.08 2 8 0 68.88 4.14 2 8 0 64.86 4.85 2 8 0 71.49 3.92 -2 8 0 69.08 4.56 2 8 0 71.79 4.32 -2 8 0 71.23 4.16 2 8 0 71.18 4.17 2 8 0 71.88 4.29 2 8 0 77.27 4.35 -2 8 0 72.01 4.36 -2 8 0 74.15 4.14 2 8 0 65.81 4.55 2 8 0 72.82 4.13 2 8 0 73.49 5.12 -2 8 0 72.84 5.07 -2 8 0 70.12 4.38 -2 8 0 71.00 4.12 -3 -8 0 26.67 3.24 3 -8 0 30.90 2.66 3 -8 0 31.61 3.34 -3 -8 0 33.35 3.72 -3 -8 0 27.24 3.66 -3 -8 0 26.74 3.58 3 -8 0 26.32 4.03 -3 8 0 32.39 2.43 -3 8 0 31.67 2.80 3 8 0 27.91 3.04 3 8 0 24.92 2.61 -3 8 0 30.54 2.81 3 8 0 33.25 2.96 -3 8 0 29.87 3.40 -3 8 0 27.41 2.96 3 8 0 28.86 3.19 -3 8 0 30.04 2.86 3 8 0 30.04 3.61 -3 8 0 33.25 4.09 3 8 0 26.52 2.86 -3 8 0 30.91 3.63 -3 8 0 29.05 3.29 -3 8 0 28.48 2.64 3 8 0 31.41 2.89 3 8 0 26.98 2.72 3 8 0 29.78 2.75 3 8 0 35.84 3.77 -4 -8 0 38.12 3.14 4 -8 0 38.60 3.74 -4 -8 0 36.58 4.40 -4 -8 0 40.76 4.05 4 -8 0 31.14 6.14 4 -8 0 37.40 3.13 -4 8 0 35.25 3.36 -4 8 0 40.09 3.71 -4 8 0 31.03 5.29 4 8 0 36.94 3.06 -4 8 0 40.85 2.67 4 8 0 38.87 3.33 4 8 0 33.10 3.17 4 8 0 31.35 3.68 -4 8 0 36.40 3.11 4 8 0 40.80 3.42 -4 8 0 45.59 4.28 4 8 0 33.61 4.08 4 8 0 37.22 3.33 4 8 0 36.83 3.05 -4 8 0 38.83 3.26 4 8 0 37.88 3.33 -4 8 0 35.68 3.05 -4 8 0 36.02 3.47 4 8 0 38.90 3.24 -4 8 0 36.31 3.73 -5 -8 0 20.62 2.48 5 -8 0 19.60 2.56 5 -8 0 18.69 3.06 5 -8 0 18.15 2.27 -5 -8 0 19.57 2.24 -5 -8 0 18.28 2.25 5 -8 0 18.71 2.58 5 -8 0 22.01 4.16 -5 -8 0 18.91 3.05 5 8 0 18.10 2.64 -5 8 0 22.67 3.81 -5 8 0 22.07 3.20 5 8 0 18.78 2.32 5 8 0 24.59 2.67 -5 8 0 18.76 2.53 -5 8 0 21.60 2.68 -5 8 0 18.60 2.22 5 8 0 23.73 2.57 -5 8 0 22.20 3.08 -5 8 0 20.92 2.46 5 8 0 21.73 2.21 -5 8 0 21.43 2.85 -5 8 0 22.34 2.81 -5 8 0 24.93 3.75 5 8 0 19.41 2.59 5 8 0 21.64 2.53 5 8 0 18.14 3.09 5 8 0 20.93 2.44 -5 8 0 23.98 2.86 -6 -8 0 35.18 4.06 6 -8 0 29.68 3.83 6 -8 0 34.77 3.62 6 -8 0 34.85 5.31 -6 -8 0 32.02 3.06 6 -8 0 27.94 3.22 6 -8 0 32.41 3.83 -6 -8 0 32.43 3.03 -6 -8 0 31.72 2.86 6 8 0 25.47 4.11 6 8 0 28.63 3.10 6 8 0 29.50 3.30 6 8 0 28.79 3.76 -6 8 0 26.27 3.21 6 8 0 30.27 3.36 -6 8 0 27.49 4.20 -6 8 0 30.23 3.51 6 8 0 30.70 3.41 -6 8 0 31.17 2.59 -6 8 0 26.03 4.20 -6 8 0 31.62 3.69 -6 8 0 28.19 3.22 -6 8 0 31.24 3.36 -6 8 0 28.08 3.09 6 8 0 30.16 3.29 -6 8 0 30.44 3.38 6 8 0 30.99 3.52 -6 8 0 32.76 3.82 6 8 0 27.94 2.92 7 -8 0 67.51 8.11 -7 -8 0 63.83 5.23 7 -8 0 54.71 4.56 -7 -8 0 62.39 4.16 7 -8 0 63.01 5.63 -7 8 0 66.36 4.92 7 8 0 56.17 5.20 -7 8 0 65.18 5.31 7 8 0 63.84 4.74 -7 8 0 59.31 6.35 -7 8 0 70.83 5.16 7 8 0 63.09 4.74 -7 8 0 65.09 3.90 8 -8 0 35.46 3.94 -8 -8 0 38.68 3.72 8 -8 0 35.28 4.81 -8 -8 0 29.45 4.01 -8 -8 0 33.23 3.31 8 -8 0 38.13 5.02 8 -8 0 35.42 3.90 -8 -8 0 40.75 3.83 -8 8 0 33.77 2.88 8 8 0 28.95 3.59 -8 8 0 42.95 4.71 -8 8 0 41.48 4.55 8 8 0 31.58 3.83 -8 8 0 43.98 4.93 8 8 0 28.87 4.07 8 8 0 30.48 3.10 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5.08 -11 -8 0 33.96 5.10 -11 8 0 35.82 2.73 -11 8 0 33.06 4.94 -11 8 0 43.67 7.24 11 8 0 31.94 4.11 -11 8 0 37.53 4.48 11 8 0 31.50 3.73 11 8 0 35.97 4.18 -11 8 0 39.23 5.76 -11 8 0 30.13 4.30 11 8 0 23.83 4.31 11 8 0 31.65 3.99 -12 -8 0 3.53 2.25 12 8 0 4.48 2.26 -12 8 0 4.56 2.31 -12 8 0 4.76 1.40 -13 -8 0 -2.33 2.03 -13 8 0 -2.35 3.42 13 8 0 -4.86 1.94 -14 -8 0 2.43 1.71 -14 8 0 5.10 2.27 0 -9 0 1.58 1.58 0 -9 0 3.00 2.66 0 -9 0 2.45 1.83 0 9 0 -0.38 1.07 0 9 0 -0.41 1.07 0 9 0 -0.97 2.58 0 9 0 0.25 1.32 0 9 0 1.21 1.30 0 9 0 -0.56 1.91 0 9 0 0.64 1.78 0 9 0 -1.07 1.51 0 9 0 -0.40 1.24 0 9 0 0.16 1.05 0 9 0 -0.22 1.04 0 9 0 0.38 1.55 0 9 0 -0.29 1.17 -1 -9 0 14.54 2.69 -1 -9 0 10.38 2.68 1 -9 0 8.93 2.20 -1 -9 0 12.35 3.31 1 -9 0 16.36 3.54 1 9 0 12.30 2.28 1 9 0 13.26 2.22 -1 9 0 11.02 2.11 1 9 0 9.58 1.70 -1 9 0 14.41 2.92 -1 9 0 7.89 1.39 1 9 0 13.35 2.76 1 9 0 12.92 1.78 -1 9 0 10.77 2.27 1 9 0 11.93 2.11 -1 9 0 10.78 1.86 1 9 0 11.99 1.80 -1 9 0 10.84 2.07 -1 9 0 11.01 2.62 -1 9 0 11.08 1.86 1 9 0 13.67 1.96 1 9 0 8.88 1.55 -1 9 0 14.52 3.56 -1 9 0 9.23 2.42 -1 9 0 11.21 2.28 1 9 0 10.56 1.85 -1 9 0 13.61 1.91 -1 9 0 12.37 1.80 1 9 0 10.36 2.37 1 9 0 13.91 2.18 1 9 0 11.70 1.83 1 9 0 11.65 2.13 -1 9 0 10.95 3.04 2 -9 0 52.16 3.75 2 -9 0 56.38 4.48 -2 -9 0 41.11 5.23 -2 -9 0 52.27 4.79 -2 -9 0 41.67 4.94 2 -9 0 60.56 5.97 -2 9 0 56.96 3.78 -2 9 0 57.53 5.67 2 9 0 62.03 4.09 -2 9 0 61.74 3.33 2 9 0 57.51 3.88 -2 9 0 62.54 5.08 -2 9 0 59.03 5.98 -2 9 0 56.70 3.78 2 9 0 48.15 4.52 -2 9 0 54.61 4.06 2 9 0 57.08 3.80 -2 9 0 58.12 3.70 2 9 0 58.60 4.04 2 9 0 56.05 4.17 -2 9 0 64.47 4.31 2 9 0 57.07 3.53 -2 9 0 62.68 4.56 2 9 0 51.98 4.92 -2 9 0 59.00 4.14 -2 9 0 61.15 4.55 2 9 0 49.41 4.88 -3 -9 0 39.25 6.08 3 -9 0 55.67 4.44 3 -9 0 58.33 5.70 -3 -9 0 51.78 4.63 3 9 0 43.60 3.40 3 9 0 34.73 3.52 -3 9 0 52.58 3.75 3 9 0 47.53 3.70 3 9 0 46.39 3.65 3 9 0 36.96 3.28 -3 9 0 51.02 4.01 -3 9 0 38.56 3.69 -3 9 0 49.07 5.02 3 9 0 46.02 3.57 -3 9 0 50.47 4.19 -3 9 0 47.01 3.52 -3 9 0 46.32 4.81 3 9 0 43.82 3.31 3 9 0 41.48 4.39 3 9 0 41.01 3.59 3 9 0 42.77 3.69 3 9 0 50.69 5.48 -3 9 0 47.94 2.94 -3 9 0 46.46 3.66 -3 9 0 46.91 4.28 -3 9 0 48.54 4.01 4 -9 0 12.99 2.37 4 -9 0 13.79 2.24 4 -9 0 9.59 1.71 4 -9 0 16.47 2.90 -4 -9 0 10.01 2.91 -4 -9 0 12.72 2.25 4 -9 0 11.42 3.49 -4 9 0 9.69 2.10 4 9 0 10.87 2.28 4 9 0 7.04 4.25 -4 9 0 9.45 1.64 4 9 0 8.94 1.96 -4 9 0 13.94 2.19 4 9 0 10.63 2.33 4 9 0 11.98 2.05 4 9 0 12.78 2.32 -4 9 0 10.16 2.60 -4 9 0 14.90 2.56 -4 9 0 12.93 2.43 4 9 0 10.09 1.94 -4 9 0 14.65 2.44 4 9 0 10.19 1.86 -4 9 0 12.24 2.55 -4 9 0 14.05 3.16 4 9 0 14.15 2.48 -4 9 0 8.88 2.97 -4 9 0 10.46 2.09 -5 -9 0 20.75 2.52 5 -9 0 17.89 4.37 -5 -9 0 17.51 2.42 5 -9 0 23.10 3.51 -5 -9 0 19.95 3.42 -5 -9 0 18.33 2.60 5 -9 0 19.12 2.86 5 -9 0 23.84 2.90 5 -9 0 16.99 2.43 5 9 0 14.10 2.76 -5 9 0 19.78 2.87 -5 9 0 18.82 4.01 -5 9 0 14.93 2.87 -5 9 0 20.55 3.69 5 9 0 20.79 2.92 5 9 0 16.25 2.53 -5 9 0 16.79 2.38 -5 9 0 17.98 3.07 -5 9 0 16.34 2.77 -5 9 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4.46 7 9 0 78.07 5.19 -7 9 0 79.26 5.53 8 -9 0 12.29 3.10 8 -9 0 3.40 3.71 8 -9 0 12.75 3.29 -8 -9 0 7.84 2.45 8 -9 0 10.99 3.12 -8 -9 0 6.88 3.28 -8 -9 0 7.45 2.22 -8 9 0 14.02 3.49 -8 9 0 12.10 3.00 8 9 0 10.29 2.89 8 9 0 9.25 3.42 8 9 0 12.43 2.58 -8 9 0 11.66 3.01 8 9 0 12.56 2.44 8 9 0 11.30 2.63 -8 9 0 11.87 5.07 -8 9 0 12.75 2.64 -8 9 0 13.21 1.94 -8 9 0 12.34 3.08 8 9 0 9.54 2.52 -8 9 0 16.80 3.07 8 9 0 13.22 2.52 -9 -9 0 12.01 3.84 9 -9 0 10.14 4.92 9 9 0 12.55 2.70 -9 9 0 12.36 1.87 9 9 0 11.43 2.45 -9 9 0 12.66 2.63 -10 -9 0 11.57 2.81 10 -9 0 14.92 4.41 -10 -9 0 7.73 2.68 -10 -9 0 17.19 3.04 10 -9 0 15.20 3.85 -10 -9 0 13.42 2.79 10 -9 0 18.27 3.82 10 9 0 7.07 2.56 10 9 0 14.91 2.66 -10 9 0 15.96 2.81 10 9 0 10.06 2.59 10 9 0 13.59 2.56 -10 9 0 21.84 3.82 -10 9 0 16.95 3.78 -10 9 0 20.11 3.28 -10 9 0 13.97 1.89 10 9 0 12.53 2.63 -10 9 0 22.96 3.91 -11 -9 0 3.46 2.55 11 9 0 2.92 2.28 -11 9 0 0.63 2.55 11 9 0 -1.68 2.15 -11 9 0 0.74 1.38 -12 -9 0 12.40 2.33 12 9 0 8.96 2.25 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37.42 4.68 2 10 0 33.58 3.82 -2 10 0 37.74 3.66 -2 10 0 35.93 4.18 2 10 0 33.46 3.24 -2 10 0 36.66 3.26 2 10 0 37.73 3.93 -2 10 0 34.90 3.64 2 10 0 36.90 3.32 -2 10 0 41.56 4.91 2 10 0 31.31 2.99 -2 10 0 31.65 3.31 -2 10 0 38.34 3.72 3 -10 0 23.00 3.51 3 -10 0 26.76 5.08 -3 -10 0 26.03 3.89 -3 -10 0 22.50 2.91 3 -10 0 25.85 3.03 -3 10 0 15.52 1.89 -3 10 0 14.06 3.79 -3 10 0 20.89 3.48 -3 10 0 25.20 3.06 -3 10 0 20.05 2.97 3 10 0 15.76 2.56 3 10 0 20.65 3.35 3 10 0 17.01 2.31 -3 10 0 20.23 2.59 3 10 0 23.19 2.91 3 10 0 12.43 2.18 -3 10 0 18.65 3.09 3 10 0 13.80 2.27 -3 10 0 23.52 4.18 3 10 0 21.74 2.70 3 10 0 18.66 2.80 -3 10 0 20.73 3.12 -3 10 0 18.47 2.62 4 -10 0 1.39 1.88 -4 -10 0 3.72 2.17 4 -10 0 5.86 3.70 -4 -10 0 5.51 3.01 4 -10 0 2.94 2.48 4 -10 0 3.92 3.20 -4 10 0 -2.79 2.58 4 10 0 -0.82 2.26 -4 10 0 2.53 2.05 -4 10 0 3.08 2.33 -4 10 0 8.38 3.34 -4 10 0 1.75 4.01 -4 10 0 2.06 1.90 4 10 0 3.39 1.97 -4 10 0 2.91 1.56 4 10 0 1.35 2.12 4 10 0 6.14 1.89 -4 10 0 2.70 2.62 4 10 0 1.14 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5.53 1.76 7 10 0 10.67 2.49 7 10 0 7.71 2.56 -7 10 0 8.52 2.91 7 10 0 10.18 2.36 -7 10 0 8.25 2.63 -7 10 0 8.22 3.06 -8 -10 0 27.24 4.37 8 -10 0 31.67 5.17 8 -10 0 27.68 5.16 -8 -10 0 26.04 3.53 8 10 0 22.14 4.15 -8 10 0 26.93 5.37 -8 10 0 36.78 6.14 -8 10 0 25.44 4.45 -8 10 0 26.70 4.96 8 10 0 31.32 4.37 -8 10 0 30.42 3.97 8 10 0 22.51 3.06 -8 10 0 24.22 2.74 8 10 0 23.81 2.96 -9 -10 0 3.69 2.45 -9 -10 0 3.59 2.37 9 -10 0 8.00 3.66 -9 -10 0 4.18 2.52 9 -10 0 4.84 3.28 9 -10 0 6.30 3.29 -9 10 0 4.10 2.15 -9 10 0 2.47 3.04 9 10 0 0.40 2.29 9 10 0 2.92 2.15 9 10 0 3.00 2.38 -9 10 0 2.66 3.16 -9 10 0 2.04 3.20 -9 10 0 0.71 2.65 9 10 0 0.20 2.28 -9 10 0 2.17 1.54 9 10 0 3.82 2.32 -10 -10 0 3.77 3.31 -10 -10 0 -0.27 2.55 -10 -10 0 2.24 2.72 10 -10 0 -10.23 4.35 -10 10 0 -0.96 1.81 10 10 0 1.57 2.30 10 10 0 0.41 2.49 -10 10 0 1.20 3.64 10 10 0 -2.95 3.06 -11 -10 0 2.68 2.37 -11 10 0 1.86 1.34 -11 10 0 1.76 2.23 11 10 0 3.54 2.12 11 10 0 2.44 2.16 -12 -10 0 2.33 2.06 -12 10 0 2.18 2.05 12 10 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11 0 6.51 1.94 3 11 0 2.30 2.56 -3 11 0 3.68 2.25 3 11 0 2.08 2.03 -3 11 0 4.12 1.88 -3 11 0 4.09 1.61 3 11 0 0.68 2.37 -3 11 0 1.67 2.77 -4 -11 0 12.03 3.57 4 -11 0 19.50 3.09 -4 -11 0 13.74 2.72 4 -11 0 8.96 2.29 -4 11 0 10.92 1.83 -4 11 0 15.46 2.90 -4 11 0 12.57 2.47 4 11 0 13.43 2.55 -4 11 0 22.59 4.59 4 11 0 10.97 2.34 -4 11 0 13.65 3.37 4 11 0 9.00 2.47 4 11 0 15.20 3.02 -4 11 0 13.61 2.42 4 11 0 12.49 2.28 4 11 0 12.87 2.40 -4 11 0 7.64 3.36 -4 11 0 13.74 3.18 -4 11 0 12.26 3.18 4 11 0 15.48 2.89 -5 -11 0 37.33 4.21 -5 -11 0 37.44 4.78 5 -11 0 44.42 4.47 5 -11 0 40.25 4.43 5 11 0 42.58 3.93 -5 11 0 41.69 4.53 5 11 0 42.61 4.45 5 11 0 34.20 3.94 -5 11 0 31.19 3.62 -5 11 0 40.33 4.33 5 11 0 42.47 4.16 -5 11 0 39.79 4.07 -5 11 0 34.07 3.09 -5 11 0 27.38 4.36 5 11 0 33.75 3.81 5 11 0 29.99 3.47 5 11 0 39.87 3.90 -5 11 0 39.87 4.58 -6 -11 0 5.23 2.68 -6 -11 0 5.31 3.38 -6 -11 0 4.81 3.48 6 -11 0 7.34 3.37 6 -11 0 4.93 3.35 6 -11 0 6.82 3.58 -6 11 0 8.12 3.74 -6 11 0 6.47 3.12 6 11 0 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42.85 4.50 9 3 -10 43.60 4.09 9 3 -10 43.87 3.55 9 3 -10 33.47 4.51 9 3 -10 40.88 3.14 -9 3 10 43.29 4.30 -9 3 10 36.67 4.80 9 3 -10 37.36 4.17 -9 3 10 45.39 3.98 -9 3 10 47.63 4.47 -9 3 10 38.63 4.35 9 3 -10 40.48 3.45 9 3 -10 38.74 3.55 8 -3 -10 30.35 3.86 8 -3 -10 38.36 3.87 8 -3 -10 35.66 3.43 -8 -3 10 38.93 3.48 8 -3 -10 29.23 3.70 -8 -3 10 36.56 3.30 -8 -3 10 30.44 3.98 8 -3 -10 37.35 4.22 -8 -3 10 28.64 3.25 -8 -3 10 33.53 3.47 8 -3 -10 28.51 4.49 -8 -3 10 38.23 3.59 8 -3 -10 39.98 3.47 -8 -3 10 26.64 3.49 8 -3 -10 32.19 3.63 -8 3 10 33.41 3.68 -8 3 10 28.58 3.12 8 3 -10 22.32 3.57 -8 3 10 22.93 3.82 8 3 -10 23.44 3.13 8 3 -10 29.32 2.56 8 3 -10 25.02 2.88 -8 3 10 26.61 3.18 8 3 -10 29.12 3.56 -8 3 10 24.97 2.82 8 3 -10 31.76 2.89 8 3 -10 24.70 3.06 8 3 -10 20.72 2.92 -8 3 10 25.43 2.93 7 -3 -10 50.19 4.13 -7 -3 10 51.06 4.09 -7 -3 10 56.50 3.82 7 -3 -10 57.58 5.60 -7 -3 10 45.86 3.77 -7 -3 10 54.79 4.05 7 -3 -10 50.03 4.38 -7 -3 10 51.65 3.53 7 -3 -10 52.05 4.59 7 -3 -10 55.98 5.32 7 -3 -10 56.07 3.93 -7 -3 10 59.12 3.86 7 -3 -10 54.13 4.14 -7 3 10 50.79 4.12 7 3 -10 60.95 5.16 -7 3 10 57.82 5.09 -7 3 10 56.60 3.83 7 3 -10 54.54 3.61 -7 3 10 51.83 4.72 7 3 -10 55.80 4.13 -7 3 10 69.70 6.42 7 3 -10 56.52 3.46 7 3 -10 51.52 3.50 -7 3 10 58.01 5.00 7 3 -10 50.55 3.16 -7 3 10 48.09 3.92 6 -3 -10 309.06 13.72 6 -3 -10 312.09 13.89 6 -3 -10 302.95 13.99 -6 -3 10 298.42 14.75 -6 -3 10 308.29 13.34 -6 -3 10 318.36 13.86 -6 -3 10 325.19 13.63 6 -3 -10 314.89 15.24 6 -3 -10 326.05 13.91 -6 -3 10 306.73 13.61 6 -3 -10 313.04 13.75 6 -3 -10 314.48 13.97 6 -3 -10 324.83 14.35 -6 -3 10 315.44 13.57 6 3 -10 324.92 13.42 6 3 -10 325.62 13.94 6 3 -10 344.34 13.64 -6 3 10 323.82 14.80 -6 3 10 321.83 13.86 -6 3 10 279.72 13.99 -6 3 10 334.32 14.18 -6 3 10 317.67 13.80 6 3 -10 332.85 14.28 6 3 -10 332.71 13.72 -6 3 10 329.21 14.07 6 3 -10 331.31 15.08 -6 3 10 325.38 14.97 6 3 -10 330.23 14.13 -6 3 10 315.68 13.79 5 -3 -10 9.58 2.48 -5 -3 10 5.51 1.56 5 -3 -10 9.31 2.19 -5 -3 10 7.89 1.67 5 -3 -10 -10.73 25.11 5 -3 -10 9.44 2.15 5 -3 -10 7.42 1.95 5 -3 -10 8.09 1.85 5 -3 -10 5.27 2.04 -5 -3 10 9.90 2.55 5 -3 -10 9.13 1.85 -5 -3 10 8.00 1.79 -5 -3 10 6.97 2.03 -5 -3 10 8.83 1.82 5 -3 -10 8.06 3.00 5 3 -10 9.12 1.80 -5 3 10 -31.88 33.49 -5 3 10 9.04 2.13 -5 3 10 7.10 2.46 5 3 -10 7.58 1.63 5 3 -10 8.64 1.44 -5 3 10 7.74 2.17 5 3 -10 6.61 1.97 -5 3 10 6.98 1.80 5 3 -10 8.50 1.60 5 3 -10 6.14 2.39 5 3 -10 9.70 1.60 -5 3 10 6.61 2.43 5 3 -10 6.81 1.91 -5 3 10 4.90 1.99 -5 3 10 5.12 1.87 5 3 -10 7.61 2.12 4 -3 -10 362.80 16.06 4 -3 -10 379.72 16.13 -4 -3 10 353.18 15.87 -4 -3 10 359.47 16.12 4 -3 -10 376.12 16.23 -4 -3 10 363.82 15.91 4 -3 -10 360.28 16.21 4 -3 -10 333.40 16.43 -4 -3 10 352.13 15.80 4 -3 -10 380.35 16.55 4 -3 -10 371.90 17.44 -4 -3 10 361.14 17.05 -4 3 10 394.12 17.34 -4 3 10 391.36 16.20 4 3 -10 409.77 16.51 4 3 -10 386.00 15.82 4 3 -10 395.75 16.36 4 3 -10 411.07 16.74 -4 3 10 385.50 16.35 -4 3 10 379.21 16.30 -4 3 10 389.60 16.22 4 3 -10 390.30 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1.14 -3 3 14 4.41 1.87 3 3 -14 7.97 2.27 3 3 -14 6.93 2.01 -3 3 14 6.44 1.46 -3 3 14 6.72 2.18 3 3 -14 6.73 2.49 3 3 -14 8.68 2.06 -3 3 14 12.59 4.57 3 3 -14 2.80 1.87 3 3 -14 7.00 2.57 -3 3 14 9.97 2.72 2 -3 -14 92.33 8.90 -2 -3 14 83.91 5.43 -2 -3 14 84.97 7.08 2 -3 -14 83.46 5.42 -2 -3 14 86.10 5.01 -2 -3 14 87.12 5.51 2 -3 -14 92.52 5.22 2 -3 -14 81.73 5.68 -2 -3 14 91.97 5.19 2 -3 -14 81.78 5.36 -2 -3 14 88.33 5.23 2 -3 -14 81.27 4.78 2 -3 -14 91.79 4.59 2 -3 -14 75.94 5.01 -2 3 14 82.34 7.40 2 3 -14 92.41 6.17 2 3 -14 91.71 5.04 -2 3 14 88.83 4.53 2 3 -14 84.55 4.42 -2 3 14 79.44 4.77 -2 3 14 85.50 5.08 2 3 -14 85.72 6.13 2 3 -14 87.73 5.32 2 3 -14 92.65 5.22 -2 3 14 83.62 5.34 2 3 -14 82.80 3.98 -2 3 14 88.66 5.83 -2 3 14 81.76 4.88 -2 3 14 81.35 5.74 -2 3 14 85.20 5.49 2 3 -14 76.65 4.49 2 3 -14 77.00 4.38 1 -3 -14 68.68 5.12 -1 -3 14 66.77 4.85 1 -3 -14 69.43 4.22 1 -3 -14 70.96 4.97 -1 -3 14 70.81 5.33 -1 -3 14 71.99 4.98 1 -3 -14 64.19 4.82 -1 -3 14 61.26 3.57 -1 -3 14 70.99 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8.19 1.56 3 -4 -14 7.35 2.13 3 -4 -14 5.41 3.45 3 4 -14 8.59 2.90 3 4 -14 6.04 1.62 3 4 -14 4.26 2.40 3 4 -14 8.27 2.05 3 4 -14 7.24 1.15 3 4 -14 3.78 1.81 3 4 -14 5.22 1.67 3 4 -14 3.29 1.21 3 4 -14 7.94 2.27 3 4 -14 6.22 1.45 -3 4 14 7.10 2.17 -3 4 14 6.73 2.26 -3 4 14 5.93 2.64 -3 4 14 5.30 1.44 -3 4 14 6.48 2.09 3 4 -14 4.17 1.83 -3 4 14 4.53 2.59 -3 4 14 6.57 3.55 3 4 -14 4.93 2.07 -3 4 14 5.71 2.48 -2 -4 14 38.01 3.85 -2 -4 14 37.59 7.56 2 -4 -14 37.00 4.45 2 -4 -14 38.00 3.46 -2 -4 14 40.37 3.59 2 -4 -14 39.45 3.63 2 -4 -14 32.12 5.74 2 -4 -14 45.90 4.15 2 -4 -14 38.40 4.04 -2 -4 14 36.10 3.68 2 -4 -14 37.09 4.10 -2 -4 14 38.15 4.02 2 -4 -14 38.82 2.96 -2 -4 14 37.97 3.62 2 4 -14 37.50 3.71 -2 4 14 38.16 4.41 2 4 -14 38.74 3.76 2 4 -14 35.45 3.56 2 4 -14 37.73 4.43 2 4 -14 35.41 3.16 -2 4 14 34.25 4.32 2 4 -14 36.65 4.43 -2 4 14 38.79 2.75 -2 4 14 35.91 3.69 -2 4 14 35.20 3.91 -2 4 14 35.99 4.07 2 4 -14 39.43 3.55 2 4 -14 35.45 2.91 2 4 -14 32.78 2.85 -2 4 14 39.29 3.07 2 4 -14 36.39 3.16 2 4 -14 41.02 3.32 -2 4 14 39.40 3.63 -2 4 14 32.86 5.31 1 -4 -14 10.62 3.52 -1 -4 14 10.88 2.56 -1 -4 14 13.27 2.63 1 -4 -14 12.00 2.67 1 -4 -14 15.67 1.86 -1 -4 14 7.87 4.95 -1 -4 14 12.41 2.28 1 -4 -14 11.08 2.53 1 -4 -14 11.91 2.24 -1 -4 14 12.62 2.28 1 -4 -14 10.30 2.40 -1 -4 14 16.91 2.55 1 -4 -14 12.92 2.31 1 -4 -14 15.79 3.16 -1 4 14 17.61 2.05 -1 4 14 14.88 2.39 1 4 -14 16.14 2.35 1 4 -14 12.86 2.91 -1 4 14 16.45 1.73 1 4 -14 16.39 2.42 1 4 -14 14.58 1.45 1 4 -14 16.66 2.62 1 4 -14 17.76 1.94 -1 4 14 18.45 2.47 1 4 -14 14.52 2.48 -1 4 14 13.96 3.02 -1 4 14 16.00 3.16 -1 4 14 15.50 2.75 1 4 -14 13.29 2.30 1 4 -14 16.50 2.23 1 4 -14 15.39 1.88 -1 4 14 14.35 2.75 0 -4 -14 21.66 4.39 0 -4 -14 26.82 3.29 0 -4 14 27.15 3.76 0 -4 -14 29.73 3.39 0 -4 -14 30.38 3.02 0 -4 -14 23.99 3.09 0 -4 14 25.80 2.90 0 -4 14 27.82 3.25 0 -4 14 29.20 3.78 0 -4 -14 20.07 3.06 0 -4 14 27.01 2.42 0 -4 -14 23.05 3.49 0 -4 14 32.31 3.70 0 -4 -14 34.12 3.82 0 4 -14 33.25 2.76 0 4 -14 32.71 3.03 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14 58.90 5.81 -9 5 14 56.96 3.56 -9 5 14 48.40 6.42 9 5 -14 55.98 5.65 9 5 -14 55.36 6.44 9 5 -14 48.98 5.32 -9 5 14 47.18 5.30 9 5 -14 53.56 4.37 9 5 -14 51.78 4.44 -8 -5 14 132.64 7.37 8 -5 -14 118.33 7.78 -8 -5 14 127.49 7.75 8 -5 -14 102.01 6.81 8 -5 -14 108.97 11.61 -8 -5 14 113.99 8.21 8 -5 -14 118.91 7.23 8 -5 -14 113.49 5.70 -8 -5 14 125.81 7.22 8 -5 -14 122.12 7.49 -8 -5 14 135.12 7.51 -8 5 14 125.30 5.99 -8 5 14 123.40 8.11 8 5 -14 127.50 6.57 8 5 -14 112.70 7.69 8 5 -14 132.67 6.86 8 5 -14 126.31 6.17 -8 5 14 130.70 7.95 8 5 -14 116.05 9.53 -8 5 14 123.24 7.42 8 5 -14 132.90 7.87 -8 5 14 139.89 8.16 8 5 -14 137.00 7.01 7 -5 -14 20.08 2.02 7 -5 -14 23.61 3.24 7 -5 -14 16.64 4.50 7 -5 -14 10.38 4.61 7 -5 -14 22.07 3.81 7 -5 -14 24.72 4.25 7 -5 -14 20.72 3.26 -7 -5 14 18.95 2.98 7 -5 -14 19.42 2.84 7 5 -14 20.83 2.71 7 5 -14 23.45 4.44 -7 5 14 23.86 2.56 -7 5 14 24.57 4.32 7 5 -14 23.67 3.64 7 5 -14 20.10 2.20 -7 5 14 23.34 4.66 7 5 -14 19.63 3.62 7 5 -14 19.05 2.86 -7 5 14 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5 14 13.69 3.21 3 5 -14 12.56 2.77 3 5 -14 15.08 2.81 -3 5 14 19.04 2.10 -3 5 14 15.22 2.83 3 5 -14 13.82 2.09 3 5 -14 16.75 2.59 3 5 -14 11.27 3.12 3 5 -14 16.88 2.63 3 5 -14 16.60 1.59 3 5 -14 14.93 1.97 3 5 -14 17.10 2.13 3 5 -14 17.62 2.52 -2 -5 14 133.39 7.17 2 -5 -14 136.64 7.57 -2 -5 14 141.38 7.46 2 -5 -14 124.93 9.17 -2 -5 14 134.64 7.26 2 -5 -14 129.70 7.60 2 -5 -14 127.31 7.03 2 -5 -14 143.73 7.60 -2 -5 14 131.42 7.54 2 -5 -14 137.04 6.35 2 -5 -14 131.59 8.01 2 -5 -14 131.61 7.17 2 5 -14 129.12 6.61 2 5 -14 130.46 8.28 -2 5 14 134.23 6.16 -2 5 14 129.15 7.67 2 5 -14 135.34 7.30 2 5 -14 136.79 7.63 2 5 -14 133.81 6.36 -2 5 14 140.56 6.46 2 5 -14 139.59 6.91 -2 5 14 132.21 7.97 -2 5 14 127.91 7.20 2 5 -14 131.22 8.42 -2 5 14 127.12 8.27 2 5 -14 129.40 6.47 2 5 -14 139.31 7.57 2 5 -14 144.32 7.23 2 5 -14 139.80 7.40 -2 5 14 137.42 7.49 -2 5 14 137.67 7.33 2 5 -14 132.07 6.03 1 -5 -14 0.69 3.25 -1 -5 14 2.79 2.16 1 -5 -14 2.96 2.13 -1 -5 14 0.17 2.01 -1 -5 14 0.84 1.70 1 -5 -14 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14 21.52 2.92 -12 7 14 14.12 2.92 12 7 -14 13.70 2.29 12 7 -14 14.50 2.45 -11 -7 14 14.23 4.00 -11 -7 14 8.30 3.76 -11 -7 14 16.62 4.63 11 -7 -14 12.29 3.38 -11 -7 14 19.82 4.51 11 -7 -14 11.88 3.32 11 7 -14 15.69 2.39 11 7 -14 16.42 3.12 -11 7 14 13.53 3.74 -11 7 14 16.08 3.02 11 7 -14 17.45 3.88 11 7 -14 18.69 3.67 11 7 -14 17.00 2.60 -10 -7 14 6.40 3.76 -10 -7 14 4.47 3.25 10 -7 -14 10.10 3.82 -10 -7 14 5.57 2.64 -10 -7 14 2.54 2.96 10 -7 -14 5.47 2.95 10 -7 -14 -0.41 2.75 -10 7 14 3.64 3.17 10 7 -14 9.05 2.41 -10 7 14 4.62 4.40 -10 7 14 7.92 1.60 -10 7 14 5.66 2.77 10 7 -14 3.71 2.13 10 7 -14 6.74 3.06 10 7 -14 8.19 2.73 10 7 -14 6.32 3.12 -9 -7 14 16.40 3.10 9 -7 -14 15.85 4.64 -9 -7 14 11.89 6.25 9 -7 -14 17.10 5.74 9 7 -14 14.07 4.81 9 7 -14 12.78 6.11 -9 7 14 15.34 3.17 9 7 -14 10.66 2.34 -9 7 14 13.78 1.88 9 7 -14 12.89 2.56 9 7 -14 12.20 2.72 -8 -7 14 58.13 5.24 -8 -7 14 61.93 8.99 8 -7 -14 50.03 5.92 8 -7 -14 55.48 6.65 8 -7 -14 46.20 8.63 8 -7 -14 49.63 5.45 -8 -7 14 55.45 5.22 -8 -7 14 54.31 5.68 -8 -7 14 60.53 5.53 8 -7 -14 43.77 5.02 -8 7 14 37.18 4.62 8 7 -14 56.79 4.48 8 7 -14 50.95 5.60 -8 7 14 50.90 3.49 8 7 -14 50.80 4.66 8 7 -14 42.72 5.35 8 7 -14 54.77 4.61 -8 7 14 48.21 5.52 8 7 -14 52.83 4.13 -8 7 14 47.77 5.39 8 7 -14 30.66 7.64 -8 7 14 46.68 9.49 -8 7 14 47.76 5.41 7 -7 -14 25.08 3.67 7 -7 -14 21.91 3.91 7 -7 -14 30.03 4.38 -7 -7 14 24.47 3.70 7 -7 -14 29.38 3.85 -7 -7 14 26.22 3.53 7 -7 -14 19.19 4.29 -7 -7 14 24.38 3.45 -7 -7 14 19.78 4.04 7 -7 -14 21.15 2.03 7 7 -14 23.74 3.19 -7 7 14 32.69 4.92 -7 7 14 27.62 4.21 7 7 -14 15.13 4.08 7 7 -14 18.89 3.75 -7 7 14 28.03 3.88 7 7 -14 23.05 2.91 7 7 -14 24.93 2.64 -7 7 14 29.62 5.68 -7 7 14 23.11 3.40 -7 7 14 26.83 2.93 7 7 -14 25.45 4.14 7 7 -14 31.01 3.89 6 -7 -14 75.74 6.49 6 -7 -14 60.36 6.43 6 -7 -14 70.43 6.13 6 -7 -14 71.66 5.94 6 -7 -14 66.12 4.19 -6 -7 14 74.23 5.59 6 -7 -14 69.84 5.79 -6 -7 14 75.11 5.74 -6 -7 14 63.31 5.87 -6 -7 14 73.43 5.35 6 7 -14 76.30 4.91 -6 7 14 75.70 7.56 6 7 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0 -23 40.60 2.68 0 0 23 3.56 1.71 0 0 -23 2.94 1.20 1 0 23 -1.52 1.51 2 0 23 28.35 2.71 3 0 23 -0.70 1.88 4 0 23 2.27 1.45 12 -1 -23 13.66 2.02 -12 -1 23 11.31 2.20 12 1 -23 9.27 1.57 -12 1 23 9.66 2.25 11 -1 -23 16.42 1.74 -11 -1 23 17.20 2.85 -11 1 23 17.64 2.60 11 1 -23 14.84 2.38 10 -1 -23 -1.52 1.34 -10 -1 23 -0.96 2.22 -10 1 23 -0.59 2.22 10 1 -23 0.45 1.47 -9 -1 23 15.38 2.69 9 -1 -23 17.96 1.82 -9 1 23 17.66 2.73 9 1 -23 22.67 2.59 8 -1 -23 5.62 1.47 -8 -1 23 1.18 2.31 8 1 -23 4.64 1.49 -8 1 23 5.88 2.35 -7 -1 23 14.51 6.48 7 -1 -23 2.83 2.80 -7 -1 23 7.24 2.37 7 -1 -23 6.38 2.31 -7 1 23 9.23 2.47 7 1 -23 11.65 3.75 6 -1 -23 23.95 2.48 6 -1 -23 20.79 3.39 -6 -1 23 17.89 4.15 6 -1 -23 13.20 3.32 -6 -1 23 21.95 2.90 6 1 -23 17.63 3.12 6 1 -23 19.23 1.93 -6 1 23 28.73 6.33 -6 1 23 33.66 4.85 -5 -1 23 13.94 2.66 5 -1 -23 11.84 1.61 -5 -1 23 12.87 4.52 5 -1 -23 12.52 3.15 5 -1 -23 10.43 3.36 -5 1 23 9.36 1.90 -5 1 23 8.82 5.03 5 1 -23 11.42 3.94 5 1 -23 9.93 1.58 -5 1 23 12.81 4.49 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2.92 5 5 -24 0.86 1.34 -5 5 24 0.23 1.32 -4 -5 24 13.34 2.41 4 -5 -24 9.60 1.45 3 -5 -24 9.86 1.42 -3 -5 24 9.35 2.33 -3 5 24 8.97 1.83 -2 -5 24 -3.07 3.51 2 -5 -24 0.71 1.97 1 -5 -24 1.49 1.12 -1 5 24 -1.47 1.22 1 5 -24 2.84 2.11 0 -5 -24 3.96 1.05 0 5 24 5.11 1.34 -1 -5 -24 4.30 1.28 1 5 24 5.12 1.25 -8 -6 24 4.92 2.00 8 -6 -24 3.64 1.08 8 6 -24 9.18 2.44 -7 -6 24 9.14 2.20 7 -6 -24 7.73 1.21 7 6 -24 10.61 2.06 -6 -6 24 0.66 2.09 6 -6 -24 2.33 1.10 -6 6 24 1.29 1.25 5 -6 -24 7.64 1.27 -5 -6 24 9.32 2.28 -5 6 24 5.08 1.29 4 -6 -24 7.27 1.29 -4 -6 24 7.52 2.27 -4 6 24 7.28 1.39 3 -6 -24 7.26 1.30 -3 -6 24 6.29 2.18 -3 6 24 7.24 1.44 3 6 -24 10.41 1.66 -2 -6 24 19.88 2.64 2 -6 -24 16.64 1.99 -2 6 24 16.20 1.82 1 -6 -24 3.73 1.05 1 6 -24 3.91 1.69 -1 6 24 3.53 1.22 0 -6 -24 2.29 1.70 0 6 24 3.55 1.16 -7 -7 24 18.00 2.81 6 -7 -24 11.64 2.01 -6 -7 24 13.51 2.20 5 -7 -24 3.11 1.04 -5 -7 24 0.31 1.89 -5 7 24 0.05 1.44 -4 -7 24 1.58 2.67 4 -7 -24 0.27 1.00 -4 7 24 0.00 1.02 3 -7 -24 0.41 0.97 -3 -7 24 -2.00 1.94 -3 7 24 0.52 1.05 3 7 -24 2.12 1.48 2 -7 -24 1.19 0.97 -2 7 24 0.31 1.19 -10 0 25 2.81 2.04 10 0 -25 -1.76 1.19 9 0 -25 7.33 1.45 -9 0 25 11.65 2.75 8 0 -25 0.24 1.44 7 0 -25 9.22 1.55 6 0 -25 0.81 1.31 5 0 -25 0.36 1.22 4 0 -25 57.06 3.21 3 0 -25 9.18 1.40 -3 0 25 8.13 1.55 2 0 -25 5.15 1.14 -2 0 25 6.20 1.48 1 0 -25 25.45 2.17 -1 0 25 21.36 2.27 0 0 25 3.88 1.39 1 0 25 3.28 1.23 -10 -1 25 7.18 2.52 10 -1 -25 4.15 1.25 10 1 -25 4.34 1.30 9 -1 -25 -2.06 1.20 -9 -1 25 2.03 1.92 9 1 -25 -1.94 1.32 -8 -1 25 4.63 1.96 8 -1 -25 0.03 1.93 8 1 -25 -0.53 1.93 -7 -1 25 40.87 3.56 7 -1 -25 28.09 2.62 7 1 -25 31.13 2.75 6 -1 -25 0.31 1.27 6 1 -25 -0.94 1.29 5 -1 -25 -1.31 1.23 5 1 -25 0.26 1.28 4 -1 -25 2.00 1.25 4 1 -25 2.12 1.23 -4 1 25 -1.93 1.63 3 -1 -25 8.55 1.35 -3 1 25 6.58 1.51 -2 -1 25 26.01 2.39 2 -1 -25 18.67 2.06 2 1 -25 23.74 2.27 -2 1 25 16.87 1.97 -1 -1 25 2.33 1.41 1 -1 -25 2.60 1.03 -1 1 25 -2.34 1.31 0 -1 25 -0.51 1.25 0 1 25 -0.78 1.28 1 -1 25 5.41 1.35 1 1 25 5.55 1.32 10 -2 -25 3.87 1.95 -10 -2 25 4.77 2.78 10 2 -25 0.39 1.24 9 -2 -25 1.34 1.21 -9 -2 25 3.38 1.95 9 2 -25 1.06 1.35 8 -2 -25 23.33 2.64 -8 -2 25 28.97 3.29 8 2 -25 23.39 2.15 -7 -2 25 6.34 2.01 7 -2 -25 2.80 1.28 7 2 -25 1.60 1.80 6 -2 -25 1.41 1.26 6 2 -25 3.01 1.41 5 -2 -25 0.84 1.21 5 2 -25 1.61 1.38 4 -2 -25 5.47 1.33 -4 2 25 4.01 1.45 3 -2 -25 11.47 1.41 3 2 -25 10.62 1.43 -3 2 25 7.28 1.66 2 -2 -25 20.10 2.01 -2 2 25 15.82 1.85 1 -2 -25 4.03 1.04 -1 -2 25 1.79 1.31 -1 2 25 0.95 1.31 0 -2 25 12.66 1.56 0 -2 -25 11.54 1.59 0 2 25 11.41 1.55 1 -2 25 2.28 1.29 1 2 25 3.18 1.23 -10 -3 25 2.66 1.82 10 3 -25 0.14 1.78 9 -3 -25 23.91 2.10 -9 -3 25 23.95 3.10 9 3 -25 23.90 2.38 -8 -3 25 4.62 2.00 8 -3 -25 7.64 1.28 8 3 -25 5.78 1.42 -7 -3 25 0.95 1.88 7 -3 -25 -1.43 1.99 7 3 -25 2.77 1.40 -6 -3 25 20.85 2.93 6 -3 -25 14.50 1.57 6 3 -25 10.46 1.75 5 -3 -25 4.02 1.28 -5 -3 25 6.07 1.99 5 3 -25 0.51 1.32 4 -3 -25 14.44 1.47 4 3 -25 9.85 1.44 -4 3 25 7.78 1.48 3 -3 -25 13.84 1.96 3 3 -25 11.72 1.82 -3 3 25 9.10 1.53 2 -3 -25 7.91 1.24 -2 3 25 7.31 1.45 1 -3 -25 20.40 1.84 -1 3 25 15.87 1.76 0 -3 -25 5.62 1.44 0 3 25 3.98 1.32 1 3 25 4.85 1.49 9 -4 -25 2.45 1.03 9 4 -25 3.64 1.39 -8 -4 25 4.68 1.90 8 -4 -25 0.49 1.06 8 4 -25 1.17 1.28 7 -4 -25 1.05 1.13 -7 -4 25 5.06 1.99 7 4 -25 2.05 1.30 -6 -4 25 14.86 2.21 6 -4 -25 12.89 1.47 6 4 -25 13.11 1.52 5 -4 -25 14.76 1.95 -5 -4 25 14.55 2.23 5 4 -25 14.47 1.53 -5 4 25 10.51 1.45 4 -4 -25 2.28 1.34 -4 4 25 0.18 1.25 3 -4 -25 0.20 1.13 -3 4 25 0.81 1.28 2 -4 -25 -0.34 1.05 -2 4 25 -0.79 1.19 1 -4 -25 1.43 0.98 -1 4 25 3.08 1.20 0 4 25 5.40 1.34 8 -5 -25 5.97 1.12 -8 -5 25 8.40 2.34 8 5 -25 8.30 1.41 -7 -5 25 5.55 2.09 7 -5 -25 2.43 1.04 7 5 -25 2.08 1.58 6 -5 -25 9.53 1.28 -6 -5 25 9.93 2.09 6 5 -25 12.96 1.63 5 -5 -25 1.10 1.09 -5 -5 25 5.82 2.71 -5 5 25 0.69 1.57 4 -5 -25 0.95 1.11 -4 -5 25 3.12 2.35 -4 5 25 -1.09 1.12 3 -5 -25 28.63 2.12 -3 5 25 25.21 2.08 2 -5 -25 11.83 1.20 -2 5 25 9.66 1.36 -1 5 25 1.45 1.18 6 -6 -25 13.09 1.90 -6 -6 25 12.71 2.07 5 -6 -25 1.12 0.98 -5 -6 25 4.95 2.55 4 -6 -25 5.49 1.07 -4 6 25 3.26 1.09 3 -6 -25 1.26 1.00 -3 6 25 -0.61 1.10 9 0 -26 8.12 1.36 8 0 -26 0.74 1.19 7 0 -26 4.23 1.31 6 0 -26 21.79 2.28 5 0 -26 4.71 1.26 4 0 -26 23.78 2.23 3 0 -26 24.02 2.15 2 0 -26 31.79 2.61 -1 0 26 3.53 1.27 9 -1 -26 10.03 1.66 9 1 -26 7.63 1.42 8 -1 -26 10.62 1.38 8 1 -26 11.97 1.48 7 -1 -26 9.12 1.41 7 1 -26 7.75 1.42 6 -1 -26 3.70 1.24 6 1 -26 3.18 1.28 5 -1 -26 28.46 2.33 5 1 -26 25.68 2.38 4 -1 -26 24.07 2.16 4 1 -26 26.46 2.31 3 -1 -26 19.44 1.97 3 1 -26 24.15 2.79 -2 1 26 2.66 1.51 -1 1 26 12.57 1.66 8 -2 -26 1.94 1.09 8 2 -26 -0.02 1.15 7 -2 -26 3.83 1.22 7 2 -26 6.05 1.32 6 -2 -26 18.39 2.06 6 2 -26 17.61 1.68 5 -2 -26 3.82 1.18 5 2 -26 5.29 1.32 4 -2 -26 1.37 1.11 4 2 -26 1.22 1.57 3 -2 -26 10.25 1.22 -3 2 26 7.97 1.78 2 -2 -26 4.88 1.59 -2 2 26 1.52 1.61 -1 2 26 5.99 1.33 8 -3 -26 8.10 1.91 8 3 -26 6.31 2.18 7 -3 -26 2.12 1.08 7 3 -26 1.03 1.43 6 -3 -26 1.35 1.08 6 3 -26 1.77 1.98 5 -3 -26 1.94 1.09 5 3 -26 3.07 1.42 4 -3 -26 7.47 1.19 3 -3 -26 0.44 0.97 -3 3 26 -1.01 1.17 -2 3 26 8.08 1.47 6 -4 -26 0.12 0.97 5 -4 -26 5.95 1.09 4 -4 -26 11.03 1.20 3 -4 -26 1.84 1.21 -3 4 26 1.21 2.03 6 0 -27 2.13 1.47 5 0 -27 10.20 1.46 6 1 -27 3.01 1.26 5 -1 -27 2.98 1.38 4 -1 -27 25.34 2.17 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.6332 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54187 14.071 13.498 22.521 89.993 106.615 89.998 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 55086 ####################################################################### # # 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_cu_Esser_JW_607_0m_a _database_code_depnum_ccdc_archive 'CCDC 2057160' loop_ _audit_author_name _audit_author_address 'Mathias Hermann' ;University of Freiburg Germany ; _audit_update_record ; 2021-01-19 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method ; FinalCif V84 by Daniel Kratzert, Freiburg 2021, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C179 H137 Cl4 O' _chemical_formula_moiety '2(C76 H56), 4(C6 H5 Cl),C3 H5 O' _chemical_formula_weight 2445.68 _chemical_melting_point ? _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 55.534(5) _cell_length_b 8.9142(9) _cell_length_c 28.068(3) _cell_angle_alpha 90 _cell_angle_beta 107.883(5) _cell_angle_gamma 90 _cell_volume 13223(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9370 _cell_measurement_theta_min 3.2165 _cell_measurement_theta_max 57.8275 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_recrystallization_method 'slow diffusion of isopropanol into a chlorobenzene solution' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.228 _exptl_crystal_F_000 5148 _exptl_crystal_size_max 0.350 _vrf_THETM01_cu_Esser_JW_607_0m_a ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575 RESPONSE: The resolution is lower than normal, although Cu radiation and a modern x-ray source were used, because of high disorder and a highly flexible main molecule. ; _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 1.254 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5917 _exptl_absorpt_correction_T_max 0.7514 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.668 _shelx_estimated_absorpt_T_max 0.975 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment N~2~ _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.1 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 183762 _diffrn_reflns_av_unetI/netI 0.0274 _diffrn_reflns_av_R_equivalents 0.0728 _diffrn_reflns_theta_min 3.217 _diffrn_reflns_theta_max 58.439 _diffrn_reflns_theta_full 58.439 _diffrn_reflns_limit_h_min -60 _diffrn_reflns_limit_h_max 61 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 0.994 _reflns_number_total 9286 _reflns_number_gt 7815 _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 'Bruker BIS V6.2.14/2020-04-30' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; The structure containts 3 different positions for solvents. One PhCl is located on a special position, one PhCl is located inside the hoop and disordered along its long axis with 60%. Another position is occupied with 50% PhCl und 50% isopropanol. All solvent molecules were modelled with DSR. The hydrogen of the isopropanol was not modelled due to high disorder at this position. Bond length an displacement restraints were applied. ; _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^)+(0.0999P)^2^+33.8427P] 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_number_reflns 9286 _refine_ls_number_parameters 980 _refine_ls_number_restraints 1104 _refine_ls_R_factor_all 0.0810 _refine_ls_R_factor_gt 0.0689 _refine_ls_wR_factor_ref 0.2016 _refine_ls_wR_factor_gt 0.1916 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.605 _refine_diff_density_min -0.510 _refine_diff_density_rms 0.055 _refine_ls_extinction_method none _refine_ls_extinction_coef . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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_ _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 C1 C 0.33512(7) 0.0386(4) 0.77734(13) 0.0530(10) Uani 1 1 d . . . . . C2 C 0.35908(8) 0.0982(5) 0.79924(13) 0.0549(10) Uani 1 1 d . . . . . H2 H 0.360684 0.199275 0.810531 0.066 Uiso 1 1 calc R U . . . C3 C 0.38062(8) 0.0138(5) 0.80495(13) 0.0556(10) Uani 1 1 d . . . . . H3 H 0.396727 0.057415 0.820531 0.067 Uiso 1 1 calc R U . . . C4 C 0.37924(7) -0.1326(4) 0.78853(12) 0.0516(9) Uani 1 1 d . . . . . C5 C 0.35525(8) -0.1993(5) 0.77328(14) 0.0560(10) Uani 1 1 d . . . . . H5 H 0.353730 -0.304042 0.766764 0.067 Uiso 1 1 calc R U . . . C6 C 0.33370(8) -0.1137(5) 0.76763(14) 0.0580(10) Uani 1 1 d . . . . . H6 H 0.317591 -0.160872 0.756829 0.070 Uiso 1 1 calc R U . . . C7 C 0.31404(7) 0.1444(4) 0.75476(13) 0.0515(9) Uani 1 1 d . . . . . C8 C 0.29818(7) 0.1214(5) 0.70528(15) 0.0574(10) Uani 1 1 d . . . . . H8 H 0.295934 0.022714 0.691839 0.069 Uiso 1 1 calc R U . . . C9 C 0.28589(7) 0.2398(5) 0.67607(15) 0.0555(10) Uani 1 1 d . . . . . H9 H 0.275473 0.221384 0.642777 0.067 Uiso 1 1 calc R U . . . C10 C 0.28849(6) 0.3839(5) 0.69445(14) 0.0516(9) Uani 1 1 d . . . . . C11 C 0.30026(8) 0.4019(5) 0.74576(15) 0.0583(10) Uani 1 1 d . . . . . H11 H 0.299527 0.496580 0.760780 0.070 Uiso 1 1 calc R U . . . C12 C 0.31293(8) 0.2850(5) 0.77509(14) 0.0579(10) Uani 1 1 d . . . . . H12 H 0.321028 0.301141 0.809795 0.069 Uiso 1 1 calc R U . . . C13 C 0.40172(7) -0.2001(4) 0.77841(12) 0.0497(9) Uani 1 1 d . . . . . C14 C 0.42613(7) -0.1512(4) 0.80304(13) 0.0553(10) Uani 1 1 d . . . . . H14 H 0.429460 -0.102477 0.834509 0.066 Uiso 1 1 calc R U . . . C15 C 0.44571(7) -0.1717(5) 0.78282(13) 0.0561(10) Uani 1 1 d . . . . . H15 H 0.462256 -0.138652 0.800907 0.067 Uiso 1 1 calc R U . . . C16 C 0.44148(7) -0.2403(4) 0.73618(13) 0.0521(9) Uani 1 1 d . . . . . C17 C 0.41812(7) -0.3088(4) 0.71557(14) 0.0517(9) Uani 1 1 d . . . . . H17 H 0.415361 -0.369816 0.686643 0.062 Uiso 1 1 calc R U . . . C18 C 0.39885(7) -0.2894(4) 0.73651(13) 0.0497(9) Uani 1 1 d . . . . . H18 H 0.383151 -0.338695 0.721799 0.060 Uiso 1 1 calc R U . . . C19 C 0.28451(6) 0.5135(5) 0.65875(14) 0.0552(10) Uani 1 1 d . . . . . C20 C 0.26878(7) 0.5088(5) 0.60957(15) 0.0578(10) Uani 1 1 d . . . . . H20 H 0.255092 0.439821 0.600460 0.069 Uiso 1 1 calc R U . . . C21 C 0.27285(7) 0.6045(5) 0.57328(15) 0.0557(10) Uani 1 1 d . . . . . H21 H 0.261785 0.599488 0.539934 0.067 Uiso 1 1 calc R U . . . C22 C 0.29246(6) 0.7054(4) 0.58476(14) 0.0508(9) Uani 1 1 d . . . . . C23 C 0.30577(8) 0.7256(5) 0.63545(16) 0.0632(11) Uani 1 1 d . . . . . H23 H 0.317731 0.804739 0.645378 0.076 Uiso 1 1 calc R U . . . C24 C 0.30159(8) 0.6311(5) 0.67113(16) 0.0642(11) Uani 1 1 d . . . . . H24 H 0.310763 0.647395 0.705353 0.077 Uiso 1 1 calc R U . . . C25 C 0.45889(7) -0.2142(5) 0.70602(14) 0.0537(10) Uani 1 1 d . . . . . C26 C 0.47142(7) -0.0754(5) 0.71127(14) 0.0609(11) Uani 1 1 d . . . . . H26 H 0.472135 -0.013447 0.739203 0.073 Uiso 1 1 calc R U . . . C27 C 0.48280(7) -0.0274(5) 0.67625(14) 0.0558(10) Uani 1 1 d . . . . . H27 H 0.491305 0.066480 0.681027 0.067 Uiso 1 1 calc R U . . . C28 C 0.48208(6) -0.1119(4) 0.63487(14) 0.0501(9) Uani 1 1 d . . . . . C29 C 0.47155(7) -0.2552(4) 0.63172(16) 0.0566(10) Uani 1 1 d . . . . . H29 H 0.472196 -0.320311 0.605342 0.068 Uiso 1 1 calc R U . . . C30 C 0.46014(7) -0.3041(5) 0.66660(15) 0.0565(10) Uani 1 1 d . . . . . H30 H 0.452997 -0.401794 0.663322 0.068 Uiso 1 1 calc R U . . . C31 C 0.30289(6) 0.7733(4) 0.54645(14) 0.0484(9) Uani 1 1 d . . . . . C32 C 0.30111(6) 0.6938(4) 0.50209(13) 0.0426(8) Uani 1 1 d . . . . . H32 H 0.289467 0.613167 0.491874 0.051 Uiso 1 1 calc R U . . . C33 C 0.31641(6) 0.7338(4) 0.47359(12) 0.0381(8) Uani 1 1 d . . . . . C34 C 0.33373(6) 0.8541(4) 0.48859(13) 0.0410(8) Uani 1 1 d . . . . . C35 C 0.33394(6) 0.9407(4) 0.52989(14) 0.0481(9) Uani 1 1 d . . . . . H35 H 0.344562 1.026356 0.538672 0.058 Uiso 1 1 calc R U . . . C36 C 0.31840(6) 0.9000(4) 0.55806(15) 0.0517(9) Uani 1 1 d . . . . . H36 H 0.318288 0.959818 0.585998 0.062 Uiso 1 1 calc R U . . . C37 C 0.48720(6) -0.0354(4) 0.59188(14) 0.0468(9) Uani 1 1 d . . . . . C38 C 0.50424(6) 0.0848(4) 0.59883(15) 0.0503(9) Uani 1 1 d . . . . . H38 H 0.517276 0.095503 0.629804 0.060 Uiso 1 1 calc R U . . . C39 C 0.50223(6) 0.1875(4) 0.56119(14) 0.0484(9) Uani 1 1 d . . . . . H39 H 0.513802 0.268856 0.566702 0.058 Uiso 1 1 calc R U . . . C40 C 0.48350(6) 0.1740(4) 0.51510(13) 0.0412(8) Uani 1 1 d . . . . . C41 C 0.46932(6) 0.0428(4) 0.50629(14) 0.0427(8) Uani 1 1 d . . . . . H41 H 0.458155 0.023308 0.473717 0.051 Uiso 1 1 calc R U . . . C42 C 0.47119(6) -0.0598(4) 0.54417(13) 0.0446(8) Uani 1 1 d . . . . . H42 H 0.461271 -0.148648 0.537207 0.053 Uiso 1 1 calc R U . . . C43 C 0.32197(6) 0.6500(3) 0.43237(12) 0.0361(7) Uani 1 1 d . . . . . C44 C 0.34287(6) 0.7130(4) 0.42541(12) 0.0375(7) Uani 1 1 d . . . . . C45 C 0.35165(6) 0.8400(4) 0.46025(12) 0.0381(7) Uani 1 1 d . . . . . C46 C 0.30995(6) 0.5081(4) 0.40872(12) 0.0386(7) Uani 1 1 d . U . . . C47 C 0.28759(6) 0.5111(4) 0.36896(13) 0.0435(8) Uani 1 1 d . U . . . C48 C 0.27852(7) 0.3783(5) 0.34361(15) 0.0557(10) Uani 1 1 d . U . . . H48 H 0.263550 0.380960 0.315800 0.067 Uiso 1 1 calc R U . . . C49 C 0.29068(7) 0.2428(4) 0.35778(18) 0.0614(11) Uani 1 1 d . U . . . C50 C 0.31203(7) 0.2412(4) 0.39867(18) 0.0596(10) Uani 1 1 d . U . . . H50 H 0.320261 0.148050 0.409255 0.071 Uiso 1 1 calc R U . . . C51 C 0.32216(6) 0.3708(4) 0.42535(15) 0.0474(9) Uani 1 1 d . U . . . C52 C 0.47382(6) 0.3033(4) 0.48152(13) 0.0412(8) Uani 1 1 d . . . . . C53 C 0.47182(6) 0.4417(4) 0.50268(14) 0.0426(8) Uani 1 1 d . . . . . H53 H 0.482715 0.464911 0.535199 0.051 Uiso 1 1 calc R U . . . C54 C 0.45406(6) 0.5470(4) 0.47685(14) 0.0435(8) Uani 1 1 d . . . . . H54 H 0.452853 0.640283 0.492298 0.052 Uiso 1 1 calc R U . . . C55 C 0.43801(6) 0.5180(4) 0.42876(13) 0.0402(8) Uani 1 1 d . . . . . C56 C 0.44366(6) 0.3913(4) 0.40445(13) 0.0438(8) Uani 1 1 d . . . . . H56 H 0.435408 0.377683 0.369678 0.053 Uiso 1 1 calc R U . . . C57 C 0.46099(6) 0.2866(4) 0.43032(13) 0.0459(9) Uani 1 1 d . . . . . H57 H 0.464337 0.201262 0.413100 0.055 Uiso 1 1 calc R U . . . C58 C 0.36369(6) 0.6723(3) 0.40686(11) 0.0354(7) Uani 1 1 d . . . . . C59 C 0.38426(6) 0.7642(3) 0.43260(11) 0.0355(7) Uani 1 1 d . . . . . C60 C 0.37609(6) 0.8736(3) 0.46454(12) 0.0341(7) Uani 1 1 d . . . . . C61 C 0.36776(6) 0.5557(4) 0.37750(12) 0.0379(7) Uani 1 1 d . . . . . H61 H 0.353925 0.500659 0.356393 0.045 Uiso 1 1 calc R U . . . C62 C 0.39240(6) 0.5212(4) 0.37958(12) 0.0385(8) Uani 1 1 d . . . . . H62 H 0.395179 0.442667 0.358983 0.046 Uiso 1 1 calc R U . . . C63 C 0.41319(6) 0.5970(4) 0.41067(12) 0.0378(8) Uani 1 1 d . . . . . C64 C 0.40881(6) 0.7280(4) 0.43448(12) 0.0378(7) Uani 1 1 d . . . . . H64 H 0.422501 0.791103 0.451685 0.045 Uiso 1 1 calc R U . . . C65 C 0.27336(7) 0.6557(4) 0.35267(14) 0.0533(9) Uani 1 1 d . U . . . H65A H 0.284373 0.728167 0.343253 0.080 Uiso 1 1 calc R U . . . H65B H 0.268057 0.696369 0.380297 0.080 Uiso 1 1 calc R U . . . H65C H 0.258414 0.636452 0.323851 0.080 Uiso 1 1 calc R U . . . C66 C 0.28074(9) 0.0998(5) 0.3290(2) 0.0932(19) Uani 1 1 d . U . . . H66A H 0.268654 0.051635 0.343297 0.140 Uiso 1 1 calc R U . . . H66B H 0.294867 0.031339 0.331417 0.140 Uiso 1 1 calc R U . . . H66C H 0.272274 0.124225 0.293797 0.140 Uiso 1 1 calc R U . . . C67 C 0.34497(7) 0.3634(5) 0.47047(16) 0.0626(11) Uani 1 1 d . U . . . H67A H 0.349445 0.258261 0.478907 0.094 Uiso 1 1 calc R U . . . H67B H 0.341318 0.412678 0.498699 0.094 Uiso 1 1 calc R U . . . H67C H 0.359142 0.414471 0.463439 0.094 Uiso 1 1 calc R U . . . C68 C 0.39323(6) 0.9804(3) 0.49874(12) 0.0360(7) Uani 1 1 d . . . . . C69 C 0.39931(6) 1.1152(4) 0.47960(13) 0.0390(8) Uani 1 1 d . . . . . C70 C 0.41508(6) 1.2176(4) 0.51217(13) 0.0426(8) Uani 1 1 d . . . . . H70 H 0.418900 1.310007 0.499277 0.051 Uiso 1 1 calc R U . . . C71 C 0.42528(6) 1.1881(4) 0.56263(14) 0.0468(9) Uani 1 1 d . . . . . C72 C 0.41955(6) 1.0495(4) 0.58081(13) 0.0460(9) Uani 1 1 d . . . . . H72 H 0.426780 1.026445 0.615311 0.055 Uiso 1 1 calc R U . . . C73 C 0.40382(6) 0.9472(4) 0.55001(14) 0.0432(8) Uani 1 1 d . . . . . C74 C 0.38933(7) 1.1489(4) 0.42464(14) 0.0517(9) Uani 1 1 d . . . . . H74A H 0.396424 1.077184 0.406110 0.078 Uiso 1 1 calc R U . . . H74B H 0.394206 1.250966 0.418447 0.078 Uiso 1 1 calc R U . . . H74C H 0.370839 1.140545 0.413482 0.078 Uiso 1 1 calc R U . . . C75 C 0.44272(7) 1.2982(5) 0.59687(16) 0.0600(10) Uani 1 1 d . . . . . H75A H 0.460239 1.275652 0.598617 0.090 Uiso 1 1 calc R U . . . H75B H 0.440868 1.290708 0.630410 0.090 Uiso 1 1 calc R U . . . H75C H 0.438427 1.400099 0.583952 0.090 Uiso 1 1 calc R U . . . C76 C 0.39837(7) 0.7993(4) 0.57063(15) 0.0546(9) Uani 1 1 d . . . . . H76A H 0.401316 0.717333 0.549834 0.082 Uiso 1 1 calc R U . . . H76B H 0.380694 0.797256 0.570453 0.082 Uiso 1 1 calc R U . . . H76C H 0.409541 0.787202 0.605017 0.082 Uiso 1 1 calc R U . . . Cl1_1 Cl 0.37581(14) 0.0394(7) 0.6730(3) 0.156(3) Uani 0.596(8) 1 d D U P A 1 C1_1 C 0.36684(14) 0.2095(8) 0.6449(3) 0.067(2) Uani 0.596(8) 1 d D U P A 1 C2_1 C 0.34209(13) 0.2566(7) 0.6339(3) 0.067(2) Uani 0.596(8) 1 d D U P A 1 H2_1 H 0.329796 0.194270 0.641229 0.081 Uiso 0.596(8) 1 calc R U P A 1 C3_1 C 0.33555(12) 0.3933(7) 0.6126(3) 0.069(2) Uani 0.596(8) 1 d D U P A 1 H3_1 H 0.318579 0.426840 0.605592 0.083 Uiso 0.596(8) 1 calc R U P A 1 C4_1 C 0.35312(15) 0.4856(9) 0.6007(3) 0.066(2) Uani 0.596(8) 1 d D U P A 1 H4_1 H 0.347990 0.578849 0.584307 0.079 Uiso 0.596(8) 1 calc R U P A 1 C5_1 C 0.37782(16) 0.4408(11) 0.6127(4) 0.065(3) Uani 0.596(8) 1 d D U P A 1 H5_1 H 0.390000 0.503986 0.605382 0.078 Uiso 0.596(8) 1 calc R U P A 1 C6_1 C 0.38510(14) 0.3025(9) 0.6357(4) 0.065(2) Uani 0.596(8) 1 d D U P A 1 H6_1 H 0.402309 0.271882 0.645002 0.078 Uiso 0.596(8) 1 calc R U P A 1 Cl1_2 Cl 0.26087(3) 0.0036(2) 0.57145(7) 0.0508(4) Uani 0.5 1 d D U P B -1 C1_2 C 0.2533(2) 0.1534(11) 0.5307(4) 0.048(3) Uani 0.5 1 d D U P B -1 C2_2 C 0.2308(3) 0.2269(17) 0.5245(6) 0.060(4) Uani 0.5 1 d D U P B -1 H2_2 H 0.219630 0.195079 0.542102 0.072 Uiso 0.5 1 calc R U P B -1 C3_2 C 0.2247(3) 0.348(2) 0.4922(8) 0.067(4) Uani 0.5 1 d D U P B -1 H3_2 H 0.209556 0.402535 0.488595 0.080 Uiso 0.5 1 calc R U P B -1 C4_2 C 0.2404(3) 0.3901(17) 0.4655(6) 0.061(4) Uani 0.5 1 d D U P B -1 H4_2 H 0.235860 0.472266 0.442964 0.074 Uiso 0.5 1 calc R U P B -1 C5_2 C 0.2626(3) 0.3154(14) 0.4707(6) 0.057(3) Uani 0.5 1 d D U P B -1 H5_2 H 0.273107 0.343389 0.451157 0.069 Uiso 0.5 1 calc R U P B -1 C6_2 C 0.2695(3) 0.1973(15) 0.5051(6) 0.050(3) Uani 0.5 1 d D U P B -1 H6_2 H 0.285333 0.148110 0.510610 0.060 Uiso 0.5 1 calc R U P B -1 Cl1_3 Cl 0.37378(7) 0.0128(7) 0.6614(3) 0.0777(17) Uani 0.404(8) 1 d D U P A 2 C1_3 C 0.3666(2) 0.1952(12) 0.6468(4) 0.080(3) Uani 0.404(8) 1 d D U P A 2 C2_3 C 0.3751(2) 0.2634(12) 0.6109(4) 0.070(3) Uani 0.404(8) 1 d D U P A 2 H2_3 H 0.383900 0.206728 0.592934 0.083 Uiso 0.404(8) 1 calc R U P A 2 C3_3 C 0.3706(3) 0.4150(15) 0.6010(6) 0.075(4) Uani 0.404(8) 1 d D U P A 2 H3_3 H 0.377387 0.464473 0.578000 0.090 Uiso 0.404(8) 1 calc R U P A 2 C4_3 C 0.3562(3) 0.4930(13) 0.6248(6) 0.085(4) Uani 0.404(8) 1 d D U P A 2 H4_3 H 0.352084 0.595207 0.616728 0.102 Uiso 0.404(8) 1 calc R U P A 2 C5_3 C 0.3479(2) 0.4226(14) 0.6604(5) 0.100(4) Uani 0.404(8) 1 d D U P A 2 H5_3 H 0.338538 0.478381 0.677617 0.120 Uiso 0.404(8) 1 calc R U P A 2 C6_3 C 0.3526(2) 0.2744(13) 0.6715(6) 0.095(4) Uani 0.404(8) 1 d D U P A 2 H6_3 H 0.346446 0.226531 0.695659 0.114 Uiso 0.404(8) 1 calc R U P A 2 Cl1_4 Cl 0.49531(6) 0.4583(4) 0.80324(13) 0.1030(10) Uani 0.5 1 d D U P C 3 C1_4 C 0.46599(16) 0.3740(10) 0.7831(3) 0.054(3) Uani 0.5 1 d D U P C 3 C2_4 C 0.45811(15) 0.3037(14) 0.7372(3) 0.066(3) Uani 0.5 1 d D U P C 3 H2_4 H 0.468077 0.307121 0.715109 0.079 Uiso 0.5 1 calc R U P C 3 C3_4 C 0.43543(16) 0.2288(11) 0.7243(3) 0.079(3) Uani 0.5 1 d D U P C 3 H3_4 H 0.430453 0.170430 0.694522 0.094 Uiso 0.5 1 calc R U P C 3 C4_4 C 0.41992(15) 0.2372(10) 0.7538(3) 0.068(2) Uani 0.5 1 d D U P C 3 H4_4 H 0.404239 0.185047 0.744421 0.082 Uiso 0.5 1 calc R U P C 3 C5_4 C 0.42683(18) 0.3188(14) 0.7958(4) 0.076(3) Uani 0.5 1 d D U P C 3 H5_4 H 0.415141 0.334126 0.813955 0.092 Uiso 0.5 1 calc R U P C 3 C6_4 C 0.45061(15) 0.3808(11) 0.8131(3) 0.070(2) Uani 0.5 1 d D U P C 3 H6_4 H 0.456268 0.427209 0.845091 0.084 Uiso 0.5 1 calc R U P C 3 O1_5 O 0.4775(3) 0.4476(14) 0.8161(5) 0.154(4) Uani 0.5 1 d D . P D 4 C1_5 C 0.4575(4) 0.357(3) 0.7764(10) 0.149(9) Uani 0.5 1 d D U P D 4 H1_5 H 0.448979 0.430321 0.749429 0.179 Uiso 0.5 1 calc R U P D 4 C2_5 C 0.4713(4) 0.2640(17) 0.7564(7) 0.135(7) Uani 0.5 1 d D U P D 4 H2A_5 H 0.467810 0.159428 0.754101 0.162 Uiso 0.5 1 calc R U P D 4 H2B_5 H 0.484305 0.303584 0.744734 0.162 Uiso 0.5 1 calc R U P D 4 C3_5 C 0.4387(3) 0.2985(19) 0.7931(8) 0.134(7) Uani 0.5 1 d D U P D 4 H3A_5 H 0.435405 0.193689 0.790629 0.161 Uiso 0.5 1 calc R U P D 4 H3B_5 H 0.428955 0.362419 0.807146 0.161 Uiso 0.5 1 calc R U P D 4 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 C1 0.064(2) 0.059(2) 0.044(2) -0.0108(18) 0.0293(18) -0.022(2) C2 0.068(3) 0.062(2) 0.041(2) -0.0175(18) 0.0265(18) -0.017(2) C3 0.064(2) 0.067(3) 0.039(2) -0.0140(18) 0.0194(18) -0.023(2) C4 0.062(2) 0.063(2) 0.0307(18) 0.0007(17) 0.0161(16) -0.018(2) C5 0.067(3) 0.055(2) 0.052(2) -0.0025(18) 0.0286(19) -0.018(2) C6 0.059(2) 0.066(3) 0.057(2) -0.011(2) 0.0299(19) -0.022(2) C7 0.060(2) 0.058(2) 0.048(2) -0.0075(18) 0.0335(19) -0.0197(19) C8 0.051(2) 0.065(3) 0.062(2) -0.019(2) 0.0263(19) -0.027(2) C9 0.041(2) 0.077(3) 0.052(2) -0.012(2) 0.0184(17) -0.017(2) C10 0.0414(19) 0.067(3) 0.054(2) -0.013(2) 0.0253(17) -0.0146(18) C11 0.069(3) 0.062(3) 0.055(2) -0.014(2) 0.036(2) -0.012(2) C12 0.071(3) 0.066(3) 0.046(2) -0.016(2) 0.0317(19) -0.017(2) C13 0.057(2) 0.058(2) 0.0323(18) 0.0059(17) 0.0119(16) -0.0131(19) C14 0.066(2) 0.063(2) 0.0329(18) 0.0038(17) 0.0089(18) -0.015(2) C15 0.051(2) 0.070(3) 0.041(2) 0.0062(19) 0.0043(17) -0.0144(19) C16 0.048(2) 0.058(2) 0.047(2) 0.0045(18) 0.0093(17) -0.0062(18) C17 0.057(2) 0.050(2) 0.047(2) -0.0005(17) 0.0148(18) -0.0091(18) C18 0.052(2) 0.046(2) 0.051(2) 0.0030(17) 0.0153(17) -0.0123(17) C19 0.0359(19) 0.085(3) 0.051(2) -0.011(2) 0.0226(17) -0.0115(19) C20 0.043(2) 0.071(3) 0.067(3) -0.008(2) 0.0295(19) -0.0091(19) C21 0.041(2) 0.074(3) 0.057(2) -0.004(2) 0.0220(17) 0.0010(19) C22 0.0398(19) 0.059(2) 0.059(2) -0.0009(19) 0.0237(17) -0.0005(18) C23 0.068(3) 0.057(2) 0.069(3) -0.013(2) 0.028(2) -0.008(2) C24 0.080(3) 0.065(3) 0.056(2) -0.012(2) 0.032(2) -0.011(2) C25 0.041(2) 0.062(2) 0.052(2) 0.0078(19) 0.0063(17) -0.0065(18) C26 0.048(2) 0.084(3) 0.044(2) -0.006(2) 0.0048(17) -0.021(2) C27 0.0379(19) 0.073(3) 0.050(2) 0.001(2) 0.0037(16) -0.0158(18) C28 0.0307(17) 0.059(2) 0.058(2) 0.0025(19) 0.0100(16) 0.0045(17) C29 0.053(2) 0.051(2) 0.070(3) 0.0044(19) 0.0238(19) 0.0072(18) C30 0.053(2) 0.052(2) 0.067(3) 0.006(2) 0.0218(19) 0.0019(19) C31 0.0344(18) 0.057(2) 0.058(2) -0.0060(19) 0.0199(16) 0.0059(17) C32 0.0270(16) 0.0408(19) 0.060(2) -0.0010(17) 0.0127(15) 0.0029(14) C33 0.0271(16) 0.0383(18) 0.0494(19) 0.0025(15) 0.0126(14) 0.0044(14) C34 0.0300(16) 0.0377(18) 0.058(2) -0.0007(16) 0.0182(15) 0.0039(14) C35 0.0372(18) 0.045(2) 0.068(2) -0.0128(18) 0.0242(17) -0.0015(16) C36 0.0377(19) 0.056(2) 0.067(2) -0.0085(19) 0.0244(18) 0.0017(17) C37 0.0342(18) 0.047(2) 0.064(2) -0.0020(18) 0.0232(17) 0.0042(16) C38 0.0310(17) 0.062(2) 0.061(2) -0.003(2) 0.0184(16) 0.0027(17) C39 0.0318(18) 0.054(2) 0.067(2) -0.0079(19) 0.0267(17) -0.0016(16) C40 0.0283(16) 0.047(2) 0.056(2) -0.0076(17) 0.0249(16) 0.0026(15) C41 0.0373(18) 0.045(2) 0.055(2) -0.0119(17) 0.0277(16) 0.0039(16) C42 0.0364(18) 0.043(2) 0.060(2) -0.0087(18) 0.0233(17) 0.0028(15) C43 0.0302(16) 0.0352(17) 0.0419(18) 0.0039(14) 0.0096(14) 0.0044(14) C44 0.0346(17) 0.0353(17) 0.0415(18) 0.0049(14) 0.0101(14) 0.0012(14) C45 0.0346(17) 0.0338(17) 0.0475(19) 0.0019(15) 0.0152(14) 0.0032(14) C46 0.0335(16) 0.0365(17) 0.0516(19) 0.0004(15) 0.0215(15) -0.0028(14) C47 0.0346(17) 0.0446(19) 0.058(2) -0.0078(16) 0.0245(16) -0.0050(15) C48 0.0377(18) 0.067(2) 0.071(2) -0.018(2) 0.0298(17) -0.0148(18) C49 0.049(2) 0.050(2) 0.105(3) -0.025(2) 0.052(2) -0.0160(18) C50 0.053(2) 0.0355(19) 0.111(3) -0.001(2) 0.055(2) 0.0007(17) C51 0.0407(18) 0.0358(18) 0.077(2) 0.0058(17) 0.0350(18) 0.0021(15) C52 0.0312(16) 0.0429(19) 0.060(2) -0.0042(17) 0.0292(16) -0.0014(15) C53 0.0276(16) 0.045(2) 0.059(2) -0.0121(17) 0.0196(15) -0.0072(15) C54 0.0374(18) 0.0363(18) 0.065(2) -0.0115(17) 0.0284(17) -0.0085(15) C55 0.0373(17) 0.0370(18) 0.054(2) -0.0083(16) 0.0263(16) -0.0058(15) C56 0.0450(19) 0.045(2) 0.050(2) -0.0061(17) 0.0281(16) 0.0003(17) C57 0.0452(19) 0.048(2) 0.055(2) -0.0093(18) 0.0309(17) 0.0014(17) C58 0.0383(17) 0.0347(17) 0.0355(17) 0.0057(14) 0.0147(14) 0.0005(14) C59 0.0418(18) 0.0299(16) 0.0398(17) 0.0030(14) 0.0200(14) -0.0012(14) C60 0.0354(17) 0.0277(16) 0.0425(18) 0.0012(14) 0.0167(14) 0.0010(13) C61 0.0417(18) 0.0361(18) 0.0372(17) 0.0002(14) 0.0141(14) -0.0062(15) C62 0.0466(19) 0.0341(17) 0.0418(18) -0.0003(14) 0.0238(15) -0.0016(15) C63 0.0426(18) 0.0349(17) 0.0448(18) -0.0036(15) 0.0265(15) -0.0060(15) C64 0.0386(18) 0.0351(18) 0.0470(19) -0.0032(15) 0.0237(15) -0.0063(14) C65 0.0375(19) 0.064(2) 0.056(2) 0.0012(19) 0.0110(16) 0.0052(18) C66 0.081(3) 0.067(3) 0.161(5) -0.058(3) 0.083(4) -0.035(3) C67 0.056(2) 0.055(2) 0.081(3) 0.025(2) 0.027(2) 0.0165(19) C68 0.0322(16) 0.0325(17) 0.050(2) -0.0043(15) 0.0219(15) 0.0022(13) C69 0.0382(17) 0.0346(18) 0.054(2) -0.0050(15) 0.0280(16) -0.0012(14) C70 0.0406(18) 0.0367(18) 0.060(2) -0.0101(17) 0.0296(17) -0.0069(15) C71 0.0332(17) 0.051(2) 0.064(2) -0.0146(18) 0.0258(17) -0.0077(16) C72 0.0316(17) 0.058(2) 0.048(2) -0.0086(18) 0.0128(15) 0.0008(17) C73 0.0328(17) 0.0410(19) 0.060(2) -0.0009(17) 0.0209(16) 0.0010(15) C74 0.067(2) 0.0379(19) 0.058(2) -0.0034(17) 0.0319(19) -0.0084(18) C75 0.049(2) 0.063(3) 0.073(3) -0.020(2) 0.0277(19) -0.0191(19) C76 0.048(2) 0.053(2) 0.062(2) 0.0112(19) 0.0149(18) -0.0017(18) Cl1_1 0.278(7) 0.099(3) 0.125(4) 0.034(3) 0.112(4) 0.036(3) C1_1 0.078(4) 0.071(4) 0.065(4) 0.008(4) 0.045(4) 0.004(4) C2_1 0.070(4) 0.064(4) 0.091(6) -0.022(4) 0.059(4) -0.006(3) C3_1 0.048(4) 0.065(4) 0.101(6) -0.022(4) 0.033(4) -0.004(3) C4_1 0.067(4) 0.066(4) 0.068(6) -0.005(4) 0.025(5) 0.011(3) C5_1 0.054(5) 0.080(5) 0.067(6) -0.002(4) 0.026(5) -0.010(4) C6_1 0.055(4) 0.074(5) 0.072(6) 0.015(4) 0.028(4) 0.013(4) Cl1_2 0.0475(10) 0.0562(10) 0.0546(10) -0.0021(9) 0.0246(8) -0.0029(8) C1_2 0.020(7) 0.068(8) 0.053(6) -0.012(5) 0.008(5) -0.009(6) C2_2 0.032(6) 0.098(10) 0.053(6) 0.011(6) 0.017(5) 0.007(5) C3_2 0.046(8) 0.084(10) 0.074(7) 0.011(7) 0.024(5) 0.014(6) C4_2 0.051(8) 0.085(9) 0.045(5) 0.014(5) 0.010(5) 0.008(5) C5_2 0.036(9) 0.062(7) 0.069(7) 0.001(5) 0.008(7) -0.011(6) C6_2 0.030(6) 0.067(8) 0.054(6) -0.003(5) 0.017(5) 0.001(5) Cl1_3 0.059(2) 0.070(3) 0.097(3) 0.038(2) 0.0131(19) 0.0018(17) C1_3 0.080(7) 0.083(6) 0.079(6) 0.007(5) 0.026(5) -0.005(6) C2_3 0.066(8) 0.086(7) 0.060(7) -0.004(6) 0.024(6) 0.010(6) C3_3 0.060(8) 0.089(6) 0.080(8) 0.004(6) 0.025(7) -0.001(7) C4_3 0.075(7) 0.082(6) 0.095(10) -0.011(6) 0.022(7) 0.008(5) C5_3 0.076(8) 0.128(9) 0.108(11) -0.012(8) 0.047(8) 0.007(8) C6_3 0.065(8) 0.128(9) 0.103(10) 0.005(8) 0.042(7) -0.010(7) Cl1_4 0.0781(17) 0.096(2) 0.107(2) 0.0016(17) -0.0125(16) -0.0281(16) C1_4 0.073(6) 0.036(5) 0.048(5) -0.008(4) 0.011(5) -0.012(5) C2_4 0.066(5) 0.098(9) 0.039(4) -0.013(5) 0.023(4) -0.013(5) C3_4 0.084(5) 0.097(7) 0.062(5) -0.025(5) 0.032(4) -0.035(5) C4_4 0.074(5) 0.075(6) 0.060(4) 0.000(4) 0.026(4) -0.014(5) C5_4 0.090(7) 0.090(7) 0.060(5) -0.007(5) 0.040(5) 0.015(6) C6_4 0.101(6) 0.060(6) 0.053(5) -0.006(4) 0.033(4) 0.011(5) O1_5 0.202(13) 0.136(9) 0.135(9) -0.009(7) 0.067(9) -0.025(9) C1_5 0.170(18) 0.079(12) 0.157(17) -0.007(12) -0.011(15) -0.007(13) C2_5 0.194(18) 0.066(8) 0.183(17) -0.047(10) 0.115(14) -0.014(11) C3_5 0.092(11) 0.081(10) 0.23(2) -0.001(12) 0.055(13) 0.014(9) 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 C1 C6 1.383(6) . ? C1 C2 1.389(5) . ? C1 C7 1.485(6) . ? C2 C3 1.380(6) . ? C2 H2 0.9500 . ? C3 C4 1.378(5) . ? C3 H3 0.9500 . ? C4 C5 1.400(5) . ? C4 C13 1.490(5) . ? C5 C6 1.387(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.387(5) . ? C7 C8 1.413(5) . ? C8 C9 1.382(6) . ? C8 H8 0.9500 . ? C9 C10 1.375(6) . ? C9 H9 0.9500 . ? C10 C11 1.396(5) . ? C10 C19 1.501(6) . ? C11 C12 1.379(6) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.388(5) . ? C13 C14 1.389(5) . ? C14 C15 1.385(6) . ? C14 H14 0.9500 . ? C15 C16 1.398(5) . ? C15 H15 0.9500 . ? C16 C17 1.389(5) . ? C16 C25 1.486(5) . ? C17 C18 1.381(5) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.385(6) . ? C19 C20 1.389(5) . ? C20 C21 1.399(6) . ? C20 H20 0.9500 . ? C21 C22 1.372(5) . ? C21 H21 0.9500 . ? C22 C23 1.399(6) . ? C22 C31 1.497(5) . ? C23 C24 1.382(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.385(6) . ? C25 C26 1.405(6) . ? C26 C27 1.389(5) . ? C26 H26 0.9500 . ? C27 C28 1.375(5) . ? C27 H27 0.9500 . ? C28 C29 1.397(5) . ? C28 C37 1.488(5) . ? C29 C30 1.389(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.397(5) . ? C31 C32 1.410(5) . ? C32 C33 1.381(5) . ? C32 H32 0.9500 . ? C33 C34 1.416(5) . ? C33 C43 1.487(5) . ? C34 C35 1.390(5) . ? C34 C45 1.458(4) . ? C35 C36 1.386(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.379(5) . ? C37 C38 1.403(5) . ? C38 C39 1.376(5) . ? C38 H38 0.9500 . ? C39 C40 1.394(5) . ? C39 H39 0.9500 . ? C40 C41 1.389(5) . ? C40 C52 1.481(5) . ? C41 C42 1.382(5) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.357(4) . ? C43 C46 1.488(5) . ? C44 C58 1.452(4) . ? C44 C45 1.477(5) . ? C45 C60 1.358(4) . ? C46 C47 1.392(5) . ? C46 C51 1.407(5) . ? C47 C48 1.394(5) . ? C47 C65 1.507(5) . ? C48 C49 1.381(6) . ? C48 H48 0.9500 . ? C49 C50 1.374(6) . ? C49 C66 1.519(6) . ? C50 C51 1.398(5) . ? C50 H50 0.9500 . ? C51 C67 1.493(6) . ? C52 C53 1.388(5) . ? C52 C57 1.402(5) . ? C53 C54 1.393(5) . ? C53 H53 0.9500 . ? C54 C55 1.394(5) . ? C54 H54 0.9500 . ? C55 C56 1.404(5) . ? C55 C63 1.492(5) . ? C56 C57 1.377(5) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C61 1.387(4) . ? C58 C59 1.411(4) . ? C59 C64 1.386(4) . ? C59 C60 1.487(4) . ? C60 C68 1.474(4) . ? C61 C62 1.386(5) . ? C61 H61 0.9500 . ? C62 C63 1.390(5) . ? C62 H62 0.9500 . ? C63 C64 1.403(4) . ? C64 H64 0.9500 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 C69 1.399(4) . ? C68 C73 1.409(5) . ? C69 C70 1.394(5) . ? C69 C74 1.501(5) . ? C70 C71 1.379(5) . ? C70 H70 0.9500 . ? C71 C72 1.410(5) . ? C71 C75 1.501(5) . ? C72 C73 1.371(5) . ? C72 H72 0.9500 . ? C73 C76 1.507(5) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? Cl1_1 C1_1 1.711(8) . ? C1_1 C2_1 1.378(8) . ? C1_1 C6_1 1.394(9) . ? C2_1 C3_1 1.357(8) . ? C2_1 H2_1 0.9500 . ? C3_1 C4_1 1.394(9) . ? C3_1 H3_1 0.9500 . ? C4_1 C5_1 1.367(9) . ? C4_1 H4_1 0.9500 . ? C5_1 C6_1 1.393(9) . ? C5_1 H5_1 0.9500 . ? C6_1 H6_1 0.9500 . ? Cl1_2 C1_2 1.724(10) . ? C1_2 C2_2 1.372(9) . ? C1_2 C6_2 1.372(9) . ? C2_2 C3_2 1.385(10) . ? C2_2 H2_2 0.9500 . ? C3_2 C4_2 1.363(10) . ? C3_2 H3_2 0.9500 . ? C4_2 C5_2 1.366(10) . ? C4_2 H4_2 0.9500 . ? C5_2 C6_2 1.401(10) . ? C5_2 H5_2 0.9500 . ? C6_2 H6_2 0.9500 . ? Cl1_3 C1_3 1.694(10) . ? C1_3 C2_3 1.377(11) . ? C1_3 C6_3 1.383(11) . ? C2_3 C3_3 1.386(11) . ? C2_3 H2_3 0.9500 . ? C3_3 C4_3 1.378(11) . ? C3_3 H3_3 0.9500 . ? C4_3 C5_3 1.375(11) . ? C4_3 H4_3 0.9500 . ? C5_3 C6_3 1.365(10) . ? C5_3 H5_3 0.9500 . ? C6_3 H6_3 0.9500 . ? Cl1_4 C1_4 1.724(9) . ? C1_4 C6_4 1.372(10) . ? C1_4 C2_4 1.378(10) . ? C2_4 C3_4 1.372(9) . ? C2_4 H2_4 0.9500 . ? C3_4 C4_4 1.368(9) . ? C3_4 H3_4 0.9500 . ? C4_4 C5_4 1.338(10) . ? C4_4 H4_4 0.9500 . ? C5_4 C6_4 1.376(10) . ? C5_4 H5_4 0.9500 . ? C6_4 H6_4 0.9500 . ? O1_5 C1_5 1.54(2) . ? C1_5 C2_5 1.364(17) . ? C1_5 C3_5 1.372(17) . ? C1_5 H1_5 1.0000 . ? C2_5 H2A_5 0.9500 . ? C2_5 H2B_5 0.9500 . ? C3_5 H3A_5 0.9500 . ? C3_5 H3B_5 0.9500 . ? 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 C6 C1 C2 116.9(4) . . ? C6 C1 C7 123.4(4) . . ? C2 C1 C7 117.9(3) . . ? C3 C2 C1 121.4(4) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C4 C3 C2 121.3(4) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C3 C4 C5 117.0(4) . . ? C3 C4 C13 118.8(3) . . ? C5 C4 C13 123.0(4) . . ? C6 C5 C4 120.5(4) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C1 C6 C5 121.5(4) . . ? C1 C6 H6 119.2 . . ? C5 C6 H6 119.2 . . ? C12 C7 C8 116.3(4) . . ? C12 C7 C1 121.8(4) . . ? C8 C7 C1 120.0(3) . . ? C9 C8 C7 121.2(4) . . ? C9 C8 H8 119.4 . . ? C7 C8 H8 119.4 . . ? C10 C9 C8 121.0(4) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 117.1(4) . . ? C9 C10 C19 119.5(3) . . ? C11 C10 C19 121.8(4) . . ? C12 C11 C10 121.4(4) . . ? C12 C11 H11 119.3 . . ? C10 C11 H11 119.3 . . ? C11 C12 C7 121.1(4) . . ? C11 C12 H12 119.5 . . ? C7 C12 H12 119.5 . . ? C18 C13 C14 116.3(4) . . ? C18 C13 C4 120.5(3) . . ? C14 C13 C4 121.7(3) . . ? C15 C14 C13 121.6(4) . . ? C15 C14 H14 119.2 . . ? C13 C14 H14 119.2 . . ? C14 C15 C16 121.0(3) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? C17 C16 C15 116.7(3) . . ? C17 C16 C25 121.3(3) . . ? C15 C16 C25 120.9(3) . . ? C18 C17 C16 121.0(4) . . ? C18 C17 H17 119.5 . . ? C16 C17 H17 119.5 . . ? C17 C18 C13 122.0(3) . . ? C17 C18 H18 119.0 . . ? C13 C18 H18 119.0 . . ? C24 C19 C20 116.4(4) . . ? C24 C19 C10 117.8(3) . . ? C20 C19 C10 124.0(4) . . ? C19 C20 C21 120.8(4) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C22 C21 C20 121.5(4) . . ? C22 C21 H21 119.2 . . ? C20 C21 H21 119.2 . . ? C21 C22 C23 117.2(4) . . ? C21 C22 C31 123.4(3) . . ? C23 C22 C31 118.6(3) . . ? C24 C23 C22 120.3(4) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C23 C24 C19 122.3(4) . . ? C23 C24 H24 118.9 . . ? C19 C24 H24 118.9 . . ? C30 C25 C26 116.6(4) . . ? C30 C25 C16 124.4(3) . . ? C26 C25 C16 117.8(4) . . ? C27 C26 C25 121.0(4) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C28 C27 C26 121.8(4) . . ? C28 C27 H27 119.1 . . ? C26 C27 H27 119.1 . . ? C27 C28 C29 117.2(4) . . ? C27 C28 C37 118.1(3) . . ? C29 C28 C37 123.3(4) . . ? C30 C29 C28 121.0(4) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? C25 C30 C29 121.8(4) . . ? C25 C30 H30 119.1 . . ? C29 C30 H30 119.1 . . ? C36 C31 C32 118.9(3) . . ? C36 C31 C22 120.4(3) . . ? C32 C31 C22 119.6(3) . . ? C33 C32 C31 119.5(3) . . ? C33 C32 H32 120.2 . . ? C31 C32 H32 120.2 . . ? C32 C33 C34 120.4(3) . . ? C32 C33 C43 129.2(3) . . ? C34 C33 C43 109.1(3) . . ? C35 C34 C33 120.0(3) . . ? C35 C34 C45 132.1(3) . . ? C33 C34 C45 106.7(3) . . ? C36 C35 C34 118.9(3) . . ? C36 C35 H35 120.6 . . ? C34 C35 H35 120.6 . . ? C35 C36 C31 121.7(3) . . ? C35 C36 H36 119.1 . . ? C31 C36 H36 119.1 . . ? C42 C37 C38 117.5(3) . . ? C42 C37 C28 119.2(3) . . ? C38 C37 C28 121.8(3) . . ? C39 C38 C37 120.6(3) . . ? C39 C38 H38 119.7 . . ? C37 C38 H38 119.7 . . ? C38 C39 C40 121.1(3) . . ? C38 C39 H39 119.4 . . ? C40 C39 H39 119.4 . . ? C41 C40 C39 117.3(3) . . ? C41 C40 C52 117.8(3) . . ? C39 C40 C52 123.0(3) . . ? C42 C41 C40 121.1(3) . . ? C42 C41 H41 119.5 . . ? C40 C41 H41 119.5 . . ? C37 C42 C41 121.1(3) . . ? C37 C42 H42 119.5 . . ? C41 C42 H42 119.5 . . ? C44 C43 C33 107.2(3) . . ? C44 C43 C46 125.0(3) . . ? C33 C43 C46 127.0(3) . . ? C43 C44 C58 139.4(3) . . ? C43 C44 C45 110.2(3) . . ? C58 C44 C45 106.9(3) . . ? C60 C45 C34 139.8(3) . . ? C60 C45 C44 110.2(3) . . ? C34 C45 C44 106.6(3) . . ? C47 C46 C51 120.2(3) . . ? C47 C46 C43 120.6(3) . . ? C51 C46 C43 119.1(3) . . ? C46 C47 C48 119.1(3) . . ? C46 C47 C65 121.0(3) . . ? C48 C47 C65 119.9(3) . . ? C49 C48 C47 121.9(4) . . ? C49 C48 H48 119.1 . . ? C47 C48 H48 119.1 . . ? C50 C49 C48 118.0(4) . . ? C50 C49 C66 121.0(4) . . ? C48 C49 C66 121.0(4) . . ? C49 C50 C51 122.7(4) . . ? C49 C50 H50 118.6 . . ? C51 C50 H50 118.6 . . ? C50 C51 C46 117.9(3) . . ? C50 C51 C67 121.0(3) . . ? C46 C51 C67 121.1(3) . . ? C53 C52 C57 116.8(3) . . ? C53 C52 C40 118.7(3) . . ? C57 C52 C40 122.7(3) . . ? C52 C53 C54 120.8(3) . . ? C52 C53 H53 119.6 . . ? C54 C53 H53 119.6 . . ? C53 C54 C55 121.3(3) . . ? C53 C54 H54 119.4 . . ? C55 C54 H54 119.4 . . ? C54 C55 C56 116.6(3) . . ? C54 C55 C63 119.4(3) . . ? C56 C55 C63 122.4(3) . . ? C57 C56 C55 120.9(3) . . ? C57 C56 H56 119.6 . . ? C55 C56 H56 119.6 . . ? C56 C57 C52 121.4(3) . . ? C56 C57 H57 119.3 . . ? C52 C57 H57 119.3 . . ? C61 C58 C59 119.0(3) . . ? C61 C58 C44 133.8(3) . . ? C59 C58 C44 106.2(3) . . ? C64 C59 C58 121.1(3) . . ? C64 C59 C60 127.5(3) . . ? C58 C59 C60 109.9(3) . . ? C45 C60 C68 128.9(3) . . ? C45 C60 C59 106.5(3) . . ? C68 C60 C59 124.1(3) . . ? C62 C61 C58 118.7(3) . . ? C62 C61 H61 120.7 . . ? C58 C61 H61 120.7 . . ? C61 C62 C63 122.5(3) . . ? C61 C62 H62 118.8 . . ? C63 C62 H62 118.8 . . ? C62 C63 C64 118.1(3) . . ? C62 C63 C55 119.1(3) . . ? C64 C63 C55 120.5(3) . . ? C59 C64 C63 119.2(3) . . ? C59 C64 H64 120.4 . . ? C63 C64 H64 120.4 . . ? C47 C65 H65A 109.5 . . ? C47 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C47 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C49 C66 H66A 109.5 . . ? C49 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C49 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C51 C67 H67A 109.5 . . ? C51 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C51 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C69 C68 C73 119.9(3) . . ? C69 C68 C60 119.2(3) . . ? C73 C68 C60 120.9(3) . . ? C70 C69 C68 119.2(3) . . ? C70 C69 C74 120.2(3) . . ? C68 C69 C74 120.7(3) . . ? C71 C70 C69 121.7(3) . . ? C71 C70 H70 119.1 . . ? C69 C70 H70 119.1 . . ? C70 C71 C72 118.1(3) . . ? C70 C71 C75 120.9(3) . . ? C72 C71 C75 120.9(3) . . ? C73 C72 C71 121.7(3) . . ? C73 C72 H72 119.1 . . ? C71 C72 H72 119.1 . . ? C72 C73 C68 119.3(3) . . ? C72 C73 C76 120.3(3) . . ? C68 C73 C76 120.4(3) . . ? C69 C74 H74A 109.5 . . ? C69 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C69 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C71 C75 H75A 109.5 . . ? C71 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C71 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C73 C76 H76A 109.5 . . ? C73 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C73 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C2_1 C1_1 C6_1 120.7(6) . . ? C2_1 C1_1 Cl1_1 120.1(6) . . ? C6_1 C1_1 Cl1_1 119.1(6) . . ? C3_1 C2_1 C1_1 119.0(6) . . ? C3_1 C2_1 H2_1 120.5 . . ? C1_1 C2_1 H2_1 120.5 . . ? C2_1 C3_1 C4_1 121.6(6) . . ? C2_1 C3_1 H3_1 119.2 . . ? C4_1 C3_1 H3_1 119.2 . . ? C5_1 C4_1 C3_1 119.4(7) . . ? C5_1 C4_1 H4_1 120.3 . . ? C3_1 C4_1 H4_1 120.3 . . ? C4_1 C5_1 C6_1 120.0(7) . . ? C4_1 C5_1 H5_1 120.0 . . ? C6_1 C5_1 H5_1 120.0 . . ? C5_1 C6_1 C1_1 119.2(6) . . ? C5_1 C6_1 H6_1 120.4 . . ? C1_1 C6_1 H6_1 120.4 . . ? C2_2 C1_2 C6_2 121.0(7) . . ? C2_2 C1_2 Cl1_2 118.8(6) . . ? C6_2 C1_2 Cl1_2 120.2(7) . . ? C1_2 C2_2 C3_2 119.2(7) . . ? C1_2 C2_2 H2_2 120.4 . . ? C3_2 C2_2 H2_2 120.4 . . ? C4_2 C3_2 C2_2 120.2(7) . . ? C4_2 C3_2 H3_2 119.9 . . ? C2_2 C3_2 H3_2 119.9 . . ? C3_2 C4_2 C5_2 121.0(7) . . ? C3_2 C4_2 H4_2 119.5 . . ? C5_2 C4_2 H4_2 119.5 . . ? C4_2 C5_2 C6_2 119.3(7) . . ? C4_2 C5_2 H5_2 120.4 . . ? C6_2 C5_2 H5_2 120.4 . . ? C1_2 C6_2 C5_2 119.3(7) . . ? C1_2 C6_2 H6_2 120.4 . . ? C5_2 C6_2 H6_2 120.4 . . ? C2_3 C1_3 C6_3 120.8(8) . . ? C2_3 C1_3 Cl1_3 119.6(8) . . ? C6_3 C1_3 Cl1_3 119.6(9) . . ? C1_3 C2_3 C3_3 119.8(8) . . ? C1_3 C2_3 H2_3 120.1 . . ? C3_3 C2_3 H2_3 120.1 . . ? C4_3 C3_3 C2_3 119.3(9) . . ? C4_3 C3_3 H3_3 120.4 . . ? C2_3 C3_3 H3_3 120.4 . . ? C5_3 C4_3 C3_3 119.8(9) . . ? C5_3 C4_3 H4_3 120.1 . . ? C3_3 C4_3 H4_3 120.1 . . ? C6_3 C5_3 C4_3 121.5(8) . . ? C6_3 C5_3 H5_3 119.2 . . ? C4_3 C5_3 H5_3 119.2 . . ? C5_3 C6_3 C1_3 118.6(8) . . ? C5_3 C6_3 H6_3 120.7 . . ? C1_3 C6_3 H6_3 120.7 . . ? C6_4 C1_4 C2_4 121.0(7) . . ? C6_4 C1_4 Cl1_4 118.9(6) . . ? C2_4 C1_4 Cl1_4 120.1(6) . . ? C3_4 C2_4 C1_4 118.1(7) . . ? C3_4 C2_4 H2_4 121.0 . . ? C1_4 C2_4 H2_4 121.0 . . ? C4_4 C3_4 C2_4 120.7(7) . . ? C4_4 C3_4 H3_4 119.6 . . ? C2_4 C3_4 H3_4 119.6 . . ? C5_4 C4_4 C3_4 120.0(7) . . ? C5_4 C4_4 H4_4 120.0 . . ? C3_4 C4_4 H4_4 120.0 . . ? C4_4 C5_4 C6_4 120.9(7) . . ? C4_4 C5_4 H5_4 119.5 . . ? C6_4 C5_4 H5_4 119.5 . . ? C1_4 C6_4 C5_4 118.5(7) . . ? C1_4 C6_4 H6_4 120.8 . . ? C5_4 C6_4 H6_4 120.8 . . ? C2_5 C1_5 C3_5 119.3(19) . . ? C2_5 C1_5 O1_5 104.1(17) . . ? C3_5 C1_5 O1_5 114.3(18) . . ? C2_5 C1_5 H1_5 106.1 . . ? C3_5 C1_5 H1_5 106.1 . . ? O1_5 C1_5 H1_5 106.1 . . ? C1_5 C2_5 H2A_5 120.0 . . ? C1_5 C2_5 H2B_5 120.0 . . ? H2A_5 C2_5 H2B_5 120.0 . . ? C1_5 C3_5 H3A_5 120.0 . . ? C1_5 C3_5 H3B_5 120.0 . . ? H3A_5 C3_5 H3B_5 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 8.3(5) . . . . ? C7 C1 C2 C3 -156.8(3) . . . . ? C1 C2 C3 C4 0.9(6) . . . . ? C2 C3 C4 C5 -10.0(5) . . . . ? C2 C3 C4 C13 158.1(3) . . . . ? C3 C4 C5 C6 9.9(5) . . . . ? C13 C4 C5 C6 -157.7(3) . . . . ? C2 C1 C6 C5 -8.3(5) . . . . ? C7 C1 C6 C5 155.9(4) . . . . ? C4 C5 C6 C1 -0.8(6) . . . . ? C6 C1 C7 C12 161.3(3) . . . . ? C2 C1 C7 C12 -34.7(5) . . . . ? C6 C1 C7 C8 -35.2(5) . . . . ? C2 C1 C7 C8 128.9(4) . . . . ? C12 C7 C8 C9 11.3(5) . . . . ? C1 C7 C8 C9 -153.1(3) . . . . ? C7 C8 C9 C10 -0.7(5) . . . . ? C8 C9 C10 C11 -10.9(5) . . . . ? C8 C9 C10 C19 154.9(3) . . . . ? C9 C10 C11 C12 11.9(5) . . . . ? C19 C10 C11 C12 -153.5(4) . . . . ? C10 C11 C12 C7 -1.2(6) . . . . ? C8 C7 C12 C11 -10.3(5) . . . . ? C1 C7 C12 C11 153.8(4) . . . . ? C3 C4 C13 C18 -138.1(4) . . . . ? C5 C4 C13 C18 29.3(5) . . . . ? C3 C4 C13 C14 27.3(5) . . . . ? C5 C4 C13 C14 -165.4(3) . . . . ? C18 C13 C14 C15 9.2(6) . . . . ? C4 C13 C14 C15 -156.8(4) . . . . ? C13 C14 C15 C16 1.2(6) . . . . ? C14 C15 C16 C17 -10.7(6) . . . . ? C14 C15 C16 C25 157.3(4) . . . . ? C15 C16 C17 C18 9.7(6) . . . . ? C25 C16 C17 C18 -158.2(4) . . . . ? C16 C17 C18 C13 0.8(6) . . . . ? C14 C13 C18 C17 -10.2(5) . . . . ? C4 C13 C18 C17 155.9(4) . . . . ? C9 C10 C19 C24 -136.3(4) . . . . ? C11 C10 C19 C24 28.8(5) . . . . ? C9 C10 C19 C20 28.0(5) . . . . ? C11 C10 C19 C20 -166.9(4) . . . . ? C24 C19 C20 C21 9.5(6) . . . . ? C10 C19 C20 C21 -155.0(4) . . . . ? C19 C20 C21 C22 0.3(6) . . . . ? C20 C21 C22 C23 -9.8(6) . . . . ? C20 C21 C22 C31 159.5(4) . . . . ? C21 C22 C23 C24 9.5(6) . . . . ? C31 C22 C23 C24 -160.3(4) . . . . ? C22 C23 C24 C19 0.4(6) . . . . ? C20 C19 C24 C23 -9.9(6) . . . . ? C10 C19 C24 C23 155.6(4) . . . . ? C17 C16 C25 C30 -29.9(6) . . . . ? C15 C16 C25 C30 162.7(4) . . . . ? C17 C16 C25 C26 137.6(4) . . . . ? C15 C16 C25 C26 -29.9(5) . . . . ? C30 C25 C26 C27 4.7(6) . . . . ? C16 C25 C26 C27 -163.7(4) . . . . ? C25 C26 C27 C28 0.7(6) . . . . ? C26 C27 C28 C29 -6.0(5) . . . . ? C26 C27 C28 C37 161.0(4) . . . . ? C27 C28 C29 C30 6.0(5) . . . . ? C37 C28 C29 C30 -160.3(3) . . . . ? C26 C25 C30 C29 -4.7(6) . . . . ? C16 C25 C30 C29 162.8(4) . . . . ? C28 C29 C30 C25 -0.6(6) . . . . ? C21 C22 C31 C36 164.6(4) . . . . ? C23 C22 C31 C36 -26.3(5) . . . . ? C21 C22 C31 C32 -27.5(5) . . . . ? C23 C22 C31 C32 141.7(4) . . . . ? C36 C31 C32 C33 6.0(5) . . . . ? C22 C31 C32 C33 -162.1(3) . . . . ? C31 C32 C33 C34 -0.2(5) . . . . ? C31 C32 C33 C43 165.7(3) . . . . ? C32 C33 C34 C35 -5.4(5) . . . . ? C43 C33 C34 C35 -173.9(3) . . . . ? C32 C33 C34 C45 163.7(3) . . . . ? C43 C33 C34 C45 -4.8(4) . . . . ? C33 C34 C35 C36 4.9(5) . . . . ? C45 C34 C35 C36 -160.9(4) . . . . ? C34 C35 C36 C31 1.0(5) . . . . ? C32 C31 C36 C35 -6.5(5) . . . . ? C22 C31 C36 C35 161.5(3) . . . . ? C27 C28 C37 C42 -132.5(3) . . . . ? C29 C28 C37 C42 33.7(5) . . . . ? C27 C28 C37 C38 33.3(5) . . . . ? C29 C28 C37 C38 -160.5(3) . . . . ? C42 C37 C38 C39 9.9(5) . . . . ? C28 C37 C38 C39 -156.1(3) . . . . ? C37 C38 C39 C40 -0.8(5) . . . . ? C38 C39 C40 C41 -8.7(5) . . . . ? C38 C39 C40 C52 155.3(3) . . . . ? C39 C40 C41 C42 9.2(4) . . . . ? C52 C40 C41 C42 -155.7(3) . . . . ? C38 C37 C42 C41 -9.5(5) . . . . ? C28 C37 C42 C41 156.9(3) . . . . ? C40 C41 C42 C37 -0.1(5) . . . . ? C32 C33 C43 C44 -163.5(3) . . . . ? C34 C33 C43 C44 3.6(4) . . . . ? C32 C33 C43 C46 6.9(5) . . . . ? C34 C33 C43 C46 174.1(3) . . . . ? C33 C43 C44 C58 153.9(4) . . . . ? C46 C43 C44 C58 -16.8(6) . . . . ? C33 C43 C44 C45 -0.9(3) . . . . ? C46 C43 C44 C45 -171.6(3) . . . . ? C35 C34 C45 C60 15.9(7) . . . . ? C33 C34 C45 C60 -151.4(4) . . . . ? C35 C34 C45 C44 171.4(4) . . . . ? C33 C34 C45 C44 4.1(3) . . . . ? C43 C44 C45 C60 161.4(3) . . . . ? C58 C44 C45 C60 -1.7(4) . . . . ? C43 C44 C45 C34 -2.0(4) . . . . ? C58 C44 C45 C34 -165.1(3) . . . . ? C44 C43 C46 C47 -104.5(4) . . . . ? C33 C43 C46 C47 86.7(4) . . . . ? C44 C43 C46 C51 72.3(4) . . . . ? C33 C43 C46 C51 -96.6(4) . . . . ? C51 C46 C47 C48 -4.7(5) . . . . ? C43 C46 C47 C48 172.0(3) . . . . ? C51 C46 C47 C65 176.2(3) . . . . ? C43 C46 C47 C65 -7.1(5) . . . . ? C46 C47 C48 C49 2.0(5) . . . . ? C65 C47 C48 C49 -178.8(3) . . . . ? C47 C48 C49 C50 1.2(5) . . . . ? C47 C48 C49 C66 -178.9(3) . . . . ? C48 C49 C50 C51 -1.7(6) . . . . ? C66 C49 C50 C51 178.3(4) . . . . ? C49 C50 C51 C46 -0.9(5) . . . . ? C49 C50 C51 C67 178.2(3) . . . . ? C47 C46 C51 C50 4.1(5) . . . . ? C43 C46 C51 C50 -172.6(3) . . . . ? C47 C46 C51 C67 -175.0(3) . . . . ? C43 C46 C51 C67 8.2(5) . . . . ? C41 C40 C52 C53 128.7(3) . . . . ? C39 C40 C52 C53 -35.3(4) . . . . ? C41 C40 C52 C57 -35.5(4) . . . . ? C39 C40 C52 C57 160.5(3) . . . . ? C57 C52 C53 C54 12.3(4) . . . . ? C40 C52 C53 C54 -152.8(3) . . . . ? C52 C53 C54 C55 -1.0(5) . . . . ? C53 C54 C55 C56 -11.2(5) . . . . ? C53 C54 C55 C63 154.7(3) . . . . ? C54 C55 C56 C57 12.1(5) . . . . ? C63 C55 C56 C57 -153.4(3) . . . . ? C55 C56 C57 C52 -0.8(5) . . . . ? C53 C52 C57 C56 -11.5(5) . . . . ? C40 C52 C57 C56 153.0(3) . . . . ? C43 C44 C58 C61 17.5(7) . . . . ? C45 C44 C58 C61 172.9(3) . . . . ? C43 C44 C58 C59 -151.3(4) . . . . ? C45 C44 C58 C59 4.1(3) . . . . ? C61 C58 C59 C64 -8.8(4) . . . . ? C44 C58 C59 C64 162.0(3) . . . . ? C61 C58 C59 C60 -175.7(3) . . . . ? C44 C58 C59 C60 -4.9(3) . . . . ? C34 C45 C60 C68 -18.1(7) . . . . ? C44 C45 C60 C68 -173.0(3) . . . . ? C34 C45 C60 C59 153.7(4) . . . . ? C44 C45 C60 C59 -1.2(3) . . . . ? C64 C59 C60 C45 -161.9(3) . . . . ? C58 C59 C60 C45 3.9(4) . . . . ? C64 C59 C60 C68 10.3(5) . . . . ? C58 C59 C60 C68 176.2(3) . . . . ? C59 C58 C61 C62 8.3(4) . . . . ? C44 C58 C61 C62 -159.4(3) . . . . ? C58 C61 C62 C63 1.3(5) . . . . ? C61 C62 C63 C64 -10.5(5) . . . . ? C61 C62 C63 C55 152.8(3) . . . . ? C54 C55 C63 C62 -144.5(3) . . . . ? C56 C55 C63 C62 20.6(5) . . . . ? C54 C55 C63 C64 18.3(4) . . . . ? C56 C55 C63 C64 -176.5(3) . . . . ? C58 C59 C64 C63 -0.5(5) . . . . ? C60 C59 C64 C63 163.9(3) . . . . ? C62 C63 C64 C59 9.9(4) . . . . ? C55 C63 C64 C59 -153.1(3) . . . . ? C45 C60 C68 C69 -107.2(4) . . . . ? C59 C60 C68 C69 82.4(4) . . . . ? C45 C60 C68 C73 73.8(4) . . . . ? C59 C60 C68 C73 -96.6(4) . . . . ? C73 C68 C69 C70 -2.4(4) . . . . ? C60 C68 C69 C70 178.6(3) . . . . ? C73 C68 C69 C74 176.7(3) . . . . ? C60 C68 C69 C74 -2.3(4) . . . . ? C68 C69 C70 C71 1.4(5) . . . . ? C74 C69 C70 C71 -177.8(3) . . . . ? C69 C70 C71 C72 0.6(5) . . . . ? C69 C70 C71 C75 178.5(3) . . . . ? C70 C71 C72 C73 -1.6(5) . . . . ? C75 C71 C72 C73 -179.5(3) . . . . ? C71 C72 C73 C68 0.6(5) . . . . ? C71 C72 C73 C76 179.3(3) . . . . ? C69 C68 C73 C72 1.5(4) . . . . ? C60 C68 C73 C72 -179.6(3) . . . . ? C69 C68 C73 C76 -177.2(3) . . . . ? C60 C68 C73 C76 1.7(4) . . . . ? C6_1 C1_1 C2_1 C3_1 2.0(11) . . . . ? Cl1_1 C1_1 C2_1 C3_1 178.7(6) . . . . ? C1_1 C2_1 C3_1 C4_1 1.2(12) . . . . ? C2_1 C3_1 C4_1 C5_1 -2.9(14) . . . . ? C3_1 C4_1 C5_1 C6_1 1.4(15) . . . . ? C4_1 C5_1 C6_1 C1_1 1.7(15) . . . . ? C2_1 C1_1 C6_1 C5_1 -3.5(13) . . . . ? Cl1_1 C1_1 C6_1 C5_1 179.8(7) . . . . ? C6_2 C1_2 C2_2 C3_2 -0.7(16) . . . . ? Cl1_2 C1_2 C2_2 C3_2 179.4(13) . . . . ? C1_2 C2_2 C3_2 C4_2 3(3) . . . . ? C2_2 C3_2 C4_2 C5_2 -1(3) . . . . ? C3_2 C4_2 C5_2 C6_2 -2(2) . . . . ? C2_2 C1_2 C6_2 C5_2 -2.4(18) . . . . ? Cl1_2 C1_2 C6_2 C5_2 177.5(11) . . . . ? C4_2 C5_2 C6_2 C1_2 4(2) . . . . ? C6_3 C1_3 C2_3 C3_3 3.3(17) . . . . ? Cl1_3 C1_3 C2_3 C3_3 -176.0(11) . . . . ? C1_3 C2_3 C3_3 C4_3 -5(2) . . . . ? C2_3 C3_3 C4_3 C5_3 4(3) . . . . ? C3_3 C4_3 C5_3 C6_3 -3(3) . . . . ? C4_3 C5_3 C6_3 C1_3 1(2) . . . . ? C2_3 C1_3 C6_3 C5_3 -1.6(19) . . . . ? Cl1_3 C1_3 C6_3 C5_3 177.7(11) . . . . ? C6_4 C1_4 C2_4 C3_4 -5.9(14) . . . . ? Cl1_4 C1_4 C2_4 C3_4 175.3(9) . . . . ? C1_4 C2_4 C3_4 C4_4 6.8(16) . . . . ? C2_4 C3_4 C4_4 C5_4 -0.2(16) . . . . ? C3_4 C4_4 C5_4 C6_4 -7.6(17) . . . . ? C2_4 C1_4 C6_4 C5_4 -1.5(14) . . . . ? Cl1_4 C1_4 C6_4 C5_4 177.2(8) . . . . ? C4_4 C5_4 C6_4 C1_4 8.4(17) . . . . ? _shelx_res_file ; TITL cu_Esser_JW_607_0m_a.res in C2/c cu_Esser_JW_607_0m_a.res created by SHELXL-2018/3 at 09:31:12 on 19-Jan-2021 REM Old TITL Integration of Esser_JW_607 REM SHELXT solution in C2/c REM R1 0.209, Rweak 0.018, Alpha 0.039, Orientation as input REM Formula found by SHELXT: C92 Cl CELL 1.54184 55.5338 8.9142 28.0680 90.000 107.883 90.000 ZERR 4.000 0.0054 0.0009 0.0029 0.000 0.005 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H CL O UNIT 716 548 16 4 REM Restraints for Fragment isoprop, Isopropanole, Propan-2-ol, C3H8O REM from: CCDC 12671777. Please cite REM https://doi.org/10.1107/S1600576718004508 REM HFIX_ISOP 137 C2 C3 SADI_ISOP C1 C2 C1 C3 SADI_ISOP 0.02 C1 O1 DANG_ISOP 2.3732 O1 C3 DANG_ISOP 2.4353 O1 C2 DANG_ISOP 2.5114 C2 C3 SAME_ISOP O1 > C3 SIMU_ISOP C1 C2 C3 REM Restraints for ragment chlorobenz, Chlorobenzene, C6H5Cl from: CCDC REM ICAHEB. Please cite https://doi.org/10.1107/S1600576718004508 REM HFIX_CBZ 43 C2 > C6 SIMU 0.01 0.02 0.7 CL1_1 C1_1 C2_1 C3_1 C4_1 C5_1 C6_1 CL1_3 C1_3 C2_3 = C3_3 C4_3 C5_3 C6_3 SADI_CBZ C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 SADI_CBZ C1 C3 C3 C5 C2 C6 C2 C4 C4 C6 C1 C5 SADI_CBZ CL1 C2 CL1 C6 SADI_CBZ 0.02 CL1 C1 FLAT_CBZ CL1 > C6 SIMU_CBZ CL1 > C6 RIGU_CBZ CL1 > C6 SAME_CBZ CL1 > C6 SIMU 0.04 0.08 1 SIMU 0.01 0.04 C46 > C51 C65 > C67 TEMP -173.150 SIZE 0.35 0.07 0.02 L.S. 10 BOND $H LIST 4 ACTA CONF HTAB FMAP 2 PLAN 20 WGHT 0.099900 33.842701 FVAR 0.11781 0.59623 C1 1 0.335119 0.038620 0.777336 11.00000 0.06393 0.05911 = 0.04441 -0.01084 0.02931 -0.02212 C2 1 0.359081 0.098221 0.799239 11.00000 0.06842 0.06160 = 0.04114 -0.01754 0.02649 -0.01736 AFIX 43 H2 2 0.360684 0.199275 0.810531 11.00000 -1.20000 AFIX 0 C3 1 0.380621 0.013753 0.804954 11.00000 0.06354 0.06693 = 0.03879 -0.01397 0.01935 -0.02300 AFIX 43 H3 2 0.396727 0.057415 0.820531 11.00000 -1.20000 AFIX 0 C4 1 0.379236 -0.132595 0.788525 11.00000 0.06244 0.06272 = 0.03074 0.00071 0.01613 -0.01800 C5 1 0.355250 -0.199324 0.773281 11.00000 0.06700 0.05549 = 0.05250 -0.00254 0.02857 -0.01775 AFIX 43 H5 2 0.353730 -0.304042 0.766764 11.00000 -1.20000 AFIX 0 C6 1 0.333703 -0.113734 0.767627 11.00000 0.05912 0.06635 = 0.05675 -0.01062 0.02987 -0.02151 AFIX 43 H6 2 0.317591 -0.160872 0.756829 11.00000 -1.20000 AFIX 0 C7 1 0.314045 0.144372 0.754759 11.00000 0.05977 0.05811 = 0.04807 -0.00748 0.03347 -0.01968 C8 1 0.298184 0.121382 0.705275 11.00000 0.05053 0.06538 = 0.06229 -0.01941 0.02625 -0.02729 AFIX 43 H8 2 0.295934 0.022714 0.691839 11.00000 -1.20000 AFIX 0 C9 1 0.285887 0.239790 0.676066 11.00000 0.04081 0.07683 = 0.05170 -0.01215 0.01842 -0.01652 AFIX 43 H9 2 0.275473 0.221384 0.642777 11.00000 -1.20000 AFIX 0 C10 1 0.288490 0.383888 0.694445 11.00000 0.04145 0.06691 = 0.05355 -0.01263 0.02527 -0.01455 C11 1 0.300260 0.401887 0.745758 11.00000 0.06909 0.06212 = 0.05501 -0.01409 0.03590 -0.01199 AFIX 43 H11 2 0.299527 0.496580 0.760780 11.00000 -1.20000 AFIX 0 C12 1 0.312931 0.285019 0.775095 11.00000 0.07078 0.06625 = 0.04594 -0.01624 0.03171 -0.01683 AFIX 43 H12 2 0.321028 0.301141 0.809795 11.00000 -1.20000 AFIX 0 C13 1 0.401721 -0.200123 0.778405 11.00000 0.05709 0.05845 = 0.03232 0.00592 0.01192 -0.01314 C14 1 0.426126 -0.151177 0.803039 11.00000 0.06591 0.06295 = 0.03288 0.00377 0.00891 -0.01502 AFIX 43 H14 2 0.429460 -0.102477 0.834509 11.00000 -1.20000 AFIX 0 C15 1 0.445707 -0.171679 0.782819 11.00000 0.05097 0.06988 = 0.04078 0.00621 0.00431 -0.01439 AFIX 43 H15 2 0.462256 -0.138652 0.800907 11.00000 -1.20000 AFIX 0 C16 1 0.441480 -0.240263 0.736180 11.00000 0.04846 0.05765 = 0.04661 0.00447 0.00928 -0.00616 C17 1 0.418120 -0.308761 0.715570 11.00000 0.05694 0.05039 = 0.04705 -0.00051 0.01476 -0.00908 AFIX 43 H17 2 0.415361 -0.369816 0.686643 11.00000 -1.20000 AFIX 0 C18 1 0.398849 -0.289407 0.736512 11.00000 0.05216 0.04569 = 0.05096 0.00301 0.01527 -0.01232 AFIX 43 H18 2 0.383151 -0.338695 0.721799 11.00000 -1.20000 AFIX 0 C19 1 0.284505 0.513507 0.658751 11.00000 0.03592 0.08496 = 0.05096 -0.01055 0.02261 -0.01147 C20 1 0.268782 0.508842 0.609567 11.00000 0.04310 0.07149 = 0.06735 -0.00764 0.02948 -0.00913 AFIX 43 H20 2 0.255092 0.439821 0.600460 11.00000 -1.20000 AFIX 0 C21 1 0.272850 0.604482 0.573282 11.00000 0.04139 0.07404 = 0.05655 -0.00400 0.02205 0.00102 AFIX 43 H21 2 0.261785 0.599488 0.539934 11.00000 -1.20000 AFIX 0 C22 1 0.292460 0.705355 0.584756 11.00000 0.03984 0.05902 = 0.05931 -0.00093 0.02367 -0.00050 C23 1 0.305769 0.725635 0.635447 11.00000 0.06816 0.05708 = 0.06898 -0.01331 0.02806 -0.00808 AFIX 43 H23 2 0.317731 0.804739 0.645378 11.00000 -1.20000 AFIX 0 C24 1 0.301593 0.631122 0.671133 11.00000 0.07966 0.06469 = 0.05561 -0.01201 0.03167 -0.01060 AFIX 43 H24 2 0.310763 0.647395 0.705353 11.00000 -1.20000 AFIX 0 C25 1 0.458891 -0.214154 0.706018 11.00000 0.04134 0.06247 = 0.05192 0.00778 0.00630 -0.00654 C26 1 0.471425 -0.075411 0.711267 11.00000 0.04831 0.08353 = 0.04448 -0.00606 0.00484 -0.02101 AFIX 43 H26 2 0.472135 -0.013447 0.739203 11.00000 -1.20000 AFIX 0 C27 1 0.482797 -0.027388 0.676250 11.00000 0.03786 0.07321 = 0.04963 0.00092 0.00370 -0.01583 AFIX 43 H27 2 0.491305 0.066480 0.681027 11.00000 -1.20000 AFIX 0 C28 1 0.482082 -0.111917 0.634873 11.00000 0.03072 0.05941 = 0.05783 0.00249 0.01001 0.00451 C29 1 0.471549 -0.255235 0.631725 11.00000 0.05262 0.05067 = 0.06982 0.00437 0.02379 0.00722 AFIX 43 H29 2 0.472196 -0.320311 0.605342 11.00000 -1.20000 AFIX 0 C30 1 0.460140 -0.304054 0.666601 11.00000 0.05305 0.05208 = 0.06673 0.00552 0.02181 0.00185 AFIX 43 H30 2 0.452997 -0.401794 0.663322 11.00000 -1.20000 AFIX 0 C31 1 0.302888 0.773251 0.546452 11.00000 0.03437 0.05655 = 0.05803 -0.00602 0.01992 0.00593 C32 1 0.301111 0.693751 0.502092 11.00000 0.02698 0.04075 = 0.05970 -0.00103 0.01266 0.00291 AFIX 43 H32 2 0.289467 0.613167 0.491874 11.00000 -1.20000 AFIX 0 C33 1 0.316410 0.733802 0.473588 11.00000 0.02707 0.03835 = 0.04942 0.00247 0.01264 0.00444 C34 1 0.333730 0.854110 0.488590 11.00000 0.02997 0.03774 = 0.05849 -0.00074 0.01823 0.00391 C35 1 0.333941 0.940690 0.529892 11.00000 0.03719 0.04451 = 0.06814 -0.01283 0.02422 -0.00153 AFIX 43 H35 2 0.344562 1.026356 0.538672 11.00000 -1.20000 AFIX 0 C36 1 0.318398 0.899973 0.558060 11.00000 0.03766 0.05634 = 0.06674 -0.00847 0.02436 0.00166 AFIX 43 H36 2 0.318288 0.959818 0.585998 11.00000 -1.20000 AFIX 0 C37 1 0.487203 -0.035350 0.591883 11.00000 0.03421 0.04731 = 0.06443 -0.00200 0.02317 0.00423 C38 1 0.504237 0.084850 0.598831 11.00000 0.03097 0.06153 = 0.06140 -0.00269 0.01841 0.00271 AFIX 43 H38 2 0.517276 0.095503 0.629804 11.00000 -1.20000 AFIX 0 C39 1 0.502228 0.187453 0.561187 11.00000 0.03183 0.05361 = 0.06747 -0.00791 0.02672 -0.00163 AFIX 43 H39 2 0.513802 0.268856 0.566702 11.00000 -1.20000 AFIX 0 C40 1 0.483504 0.174014 0.515095 11.00000 0.02835 0.04709 = 0.05637 -0.00763 0.02493 0.00258 C41 1 0.469319 0.042804 0.506295 11.00000 0.03733 0.04452 = 0.05542 -0.01194 0.02772 0.00388 AFIX 43 H41 2 0.458155 0.023308 0.473717 11.00000 -1.20000 AFIX 0 C42 1 0.471186 -0.059804 0.544165 11.00000 0.03642 0.04344 = 0.05965 -0.00870 0.02327 0.00281 AFIX 43 H42 2 0.461271 -0.148648 0.537207 11.00000 -1.20000 AFIX 0 C43 1 0.321970 0.649999 0.432374 11.00000 0.03017 0.03523 = 0.04190 0.00387 0.00956 0.00436 C44 1 0.342874 0.712998 0.425408 11.00000 0.03459 0.03531 = 0.04147 0.00494 0.01005 0.00118 C45 1 0.351655 0.839985 0.460246 11.00000 0.03457 0.03382 = 0.04755 0.00189 0.01517 0.00320 C46 1 0.309946 0.508084 0.408718 11.00000 0.03348 0.03646 = 0.05158 0.00044 0.02150 -0.00282 C47 1 0.287589 0.511142 0.368960 11.00000 0.03460 0.04457 = 0.05819 -0.00777 0.02445 -0.00503 C48 1 0.278520 0.378270 0.343611 11.00000 0.03769 0.06708 = 0.07108 -0.01795 0.02983 -0.01478 AFIX 43 H48 2 0.263550 0.380960 0.315800 11.00000 -1.20000 AFIX 0 C49 1 0.290684 0.242792 0.357783 11.00000 0.04913 0.04960 = 0.10502 -0.02526 0.05228 -0.01603 C50 1 0.312034 0.241159 0.398672 11.00000 0.05254 0.03549 = 0.11066 -0.00079 0.05456 0.00068 AFIX 43 H50 2 0.320261 0.148050 0.409255 11.00000 -1.20000 AFIX 0 C51 1 0.322157 0.370840 0.425354 11.00000 0.04073 0.03579 = 0.07702 0.00582 0.03499 0.00205 C52 1 0.473820 0.303307 0.481525 11.00000 0.03118 0.04294 = 0.05981 -0.00418 0.02918 -0.00139 C53 1 0.471824 0.441700 0.502684 11.00000 0.02759 0.04541 = 0.05899 -0.01207 0.01957 -0.00721 AFIX 43 H53 2 0.482715 0.464911 0.535199 11.00000 -1.20000 AFIX 0 C54 1 0.454059 0.546950 0.476851 11.00000 0.03737 0.03633 = 0.06540 -0.01155 0.02842 -0.00848 AFIX 43 H54 2 0.452853 0.640283 0.492298 11.00000 -1.20000 AFIX 0 C55 1 0.438012 0.517991 0.428762 11.00000 0.03731 0.03705 = 0.05437 -0.00835 0.02627 -0.00584 C56 1 0.443657 0.391346 0.404447 11.00000 0.04505 0.04544 = 0.05004 -0.00612 0.02814 0.00033 AFIX 43 H56 2 0.435408 0.377683 0.369678 11.00000 -1.20000 AFIX 0 C57 1 0.460993 0.286649 0.430317 11.00000 0.04516 0.04840 = 0.05467 -0.00926 0.03093 0.00135 AFIX 43 H57 2 0.464337 0.201262 0.413100 11.00000 -1.20000 AFIX 0 C58 1 0.363693 0.672309 0.406856 11.00000 0.03827 0.03467 = 0.03549 0.00570 0.01466 0.00052 C59 1 0.384262 0.764240 0.432595 11.00000 0.04180 0.02986 = 0.03981 0.00299 0.01998 -0.00122 C60 1 0.376090 0.873622 0.464540 11.00000 0.03537 0.02766 = 0.04249 0.00121 0.01675 0.00102 C61 1 0.367756 0.555729 0.377504 11.00000 0.04175 0.03612 = 0.03717 0.00022 0.01407 -0.00617 AFIX 43 H61 2 0.353925 0.500659 0.356393 11.00000 -1.20000 AFIX 0 C62 1 0.392395 0.521153 0.379580 11.00000 0.04663 0.03413 = 0.04175 -0.00028 0.02380 -0.00162 AFIX 43 H62 2 0.395179 0.442667 0.358983 11.00000 -1.20000 AFIX 0 C63 1 0.413188 0.597014 0.410671 11.00000 0.04264 0.03493 = 0.04478 -0.00355 0.02650 -0.00601 C64 1 0.408805 0.728006 0.434479 11.00000 0.03856 0.03508 = 0.04701 -0.00319 0.02366 -0.00628 AFIX 43 H64 2 0.422501 0.791103 0.451685 11.00000 -1.20000 AFIX 0 C65 1 0.273365 0.655668 0.352666 11.00000 0.03745 0.06392 = 0.05625 0.00121 0.01098 0.00519 AFIX 137 H65A 2 0.284373 0.728167 0.343253 11.00000 -1.50000 H65B 2 0.268057 0.696369 0.380297 11.00000 -1.50000 H65C 2 0.258414 0.636452 0.323851 11.00000 -1.50000 AFIX 0 C66 1 0.280737 0.099814 0.329022 11.00000 0.08139 0.06742 = 0.16150 -0.05799 0.08267 -0.03542 AFIX 137 H66A 2 0.268654 0.051635 0.343297 11.00000 -1.50000 H66B 2 0.294867 0.031339 0.331417 11.00000 -1.50000 H66C 2 0.272274 0.124225 0.293797 11.00000 -1.50000 AFIX 0 C67 1 0.344975 0.363426 0.470475 11.00000 0.05618 0.05464 = 0.08084 0.02540 0.02681 0.01645 AFIX 137 H67A 2 0.349445 0.258261 0.478907 11.00000 -1.50000 H67B 2 0.341318 0.412678 0.498699 11.00000 -1.50000 H67C 2 0.359142 0.414471 0.463439 11.00000 -1.50000 AFIX 0 C68 1 0.393232 0.980385 0.498742 11.00000 0.03221 0.03248 = 0.04961 -0.00431 0.02192 0.00222 C69 1 0.399307 1.115199 0.479605 11.00000 0.03819 0.03461 = 0.05365 -0.00496 0.02797 -0.00123 C70 1 0.415079 1.217551 0.512174 11.00000 0.04060 0.03668 = 0.06007 -0.01014 0.02964 -0.00690 AFIX 43 H70 2 0.418900 1.310007 0.499277 11.00000 -1.20000 AFIX 0 C71 1 0.425283 1.188125 0.562633 11.00000 0.03317 0.05056 = 0.06415 -0.01460 0.02576 -0.00769 C72 1 0.419550 1.049518 0.580809 11.00000 0.03155 0.05827 = 0.04846 -0.00862 0.01279 0.00085 AFIX 43 H72 2 0.426780 1.026445 0.615311 11.00000 -1.20000 AFIX 0 C73 1 0.403819 0.947190 0.550011 11.00000 0.03278 0.04104 = 0.06023 -0.00087 0.02090 0.00103 C74 1 0.389328 1.148897 0.424644 11.00000 0.06746 0.03794 = 0.05820 -0.00342 0.03186 -0.00838 AFIX 137 H74A 2 0.396424 1.077184 0.406110 11.00000 -1.50000 H74B 2 0.394206 1.250966 0.418447 11.00000 -1.50000 H74C 2 0.370839 1.140545 0.413482 11.00000 -1.50000 AFIX 0 C75 1 0.442716 1.298194 0.596873 11.00000 0.04937 0.06341 = 0.07312 -0.01958 0.02770 -0.01913 AFIX 137 H75A 2 0.460239 1.275652 0.598617 11.00000 -1.50000 H75B 2 0.440868 1.290708 0.630410 11.00000 -1.50000 H75C 2 0.438427 1.400099 0.583952 11.00000 -1.50000 AFIX 0 C76 1 0.398365 0.799311 0.570632 11.00000 0.04794 0.05281 = 0.06187 0.01124 0.01494 -0.00167 AFIX 137 H76A 2 0.401316 0.717333 0.549834 11.00000 -1.50000 H76B 2 0.380694 0.797256 0.570453 11.00000 -1.50000 H76C 2 0.409541 0.787202 0.605017 11.00000 -1.50000 AFIX 0 RESI CBZ 1 PART 1 21 CL1 3 0.375808 0.039439 0.673022 21.00000 0.27766 0.09913 = 0.12548 0.03357 0.11211 0.03618 C1 1 0.366838 0.209539 0.644915 21.00000 0.07817 0.07127 = 0.06534 0.00795 0.04453 0.00440 C2 1 0.342093 0.256589 0.633946 21.00000 0.06998 0.06382 = 0.09146 -0.02218 0.05881 -0.00560 AFIX 43 H2 2 0.329796 0.194270 0.641229 21.00000 -1.20000 AFIX 0 C3 1 0.335549 0.393288 0.612584 21.00000 0.04762 0.06482 = 0.10124 -0.02204 0.03316 -0.00420 AFIX 43 H3 2 0.318579 0.426840 0.605592 21.00000 -1.20000 AFIX 0 C4 1 0.353123 0.485602 0.600660 21.00000 0.06679 0.06560 = 0.06846 -0.00476 0.02485 0.01094 AFIX 43 H4 2 0.347990 0.578849 0.584307 21.00000 -1.20000 AFIX 0 C5 1 0.377817 0.440805 0.612701 21.00000 0.05360 0.07955 = 0.06703 -0.00248 0.02584 -0.00984 AFIX 43 H5 2 0.390000 0.503986 0.605382 21.00000 -1.20000 AFIX 0 C6 1 0.385103 0.302493 0.635704 21.00000 0.05507 0.07427 = 0.07187 0.01538 0.02757 0.01350 AFIX 43 H6 2 0.402309 0.271882 0.645002 21.00000 -1.20000 AFIX 0 PART 0 RESI 0 RESI CBZ 2 PART -1 10.5 CL1 3 0.260875 0.003554 0.571445 10.50000 0.04751 0.05622 = 0.05459 -0.00212 0.02463 -0.00291 C1 1 0.253297 0.153375 0.530710 10.50000 0.01981 0.06840 = 0.05270 -0.01177 0.00771 -0.00872 C2 1 0.230846 0.226942 0.524478 10.50000 0.03175 0.09773 = 0.05285 0.01056 0.01740 0.00746 AFIX 43 H2 2 0.219630 0.195079 0.542102 10.50000 -1.20000 AFIX 0 C3 1 0.224731 0.348253 0.492172 10.50000 0.04584 0.08437 = 0.07396 0.01060 0.02362 0.01417 AFIX 43 H3 2 0.209556 0.402535 0.488595 10.50000 -1.20000 AFIX 0 C4 1 0.240404 0.390057 0.465491 10.50000 0.05069 0.08544 = 0.04508 0.01351 0.01027 0.00842 AFIX 43 H4 2 0.235860 0.472266 0.442964 10.50000 -1.20000 AFIX 0 C5 1 0.262555 0.315449 0.470671 10.50000 0.03585 0.06228 = 0.06871 0.00084 0.00780 -0.01148 AFIX 43 H5 2 0.273107 0.343389 0.451157 10.50000 -1.20000 AFIX 0 C6 1 0.269533 0.197283 0.505083 10.50000 0.03033 0.06740 = 0.05436 -0.00348 0.01656 0.00077 AFIX 43 H6 2 0.285333 0.148110 0.510610 10.50000 -1.20000 AFIX 0 RESI 0 PART 0 RESI CBZ 3 PART 2 -21 CL1 3 0.373779 0.012842 0.661439 -21.00000 0.05926 0.06982 = 0.09657 0.03828 0.01314 0.00178 C1 1 0.366630 0.195205 0.646824 -21.00000 0.08046 0.08294 = 0.07883 0.00673 0.02626 -0.00484 C2 1 0.375055 0.263392 0.610891 -21.00000 0.06597 0.08578 = 0.05974 -0.00436 0.02361 0.00995 AFIX 43 H2 2 0.383900 0.206728 0.592934 -21.00000 -1.20000 AFIX 0 C3 1 0.370598 0.414953 0.600983 -21.00000 0.05962 0.08884 = 0.07999 0.00401 0.02482 -0.00050 AFIX 43 H3 2 0.377387 0.464473 0.578000 -21.00000 -1.20000 AFIX 0 C4 1 0.356213 0.492993 0.624832 -21.00000 0.07479 0.08155 = 0.09526 -0.01082 0.02223 0.00839 AFIX 43 H4 2 0.352084 0.595207 0.616728 -21.00000 -1.20000 AFIX 0 C5 1 0.347851 0.422578 0.660384 -21.00000 0.07621 0.12829 = 0.10807 -0.01160 0.04708 0.00739 AFIX 43 H5 2 0.338538 0.478381 0.677617 -21.00000 -1.20000 AFIX 0 C6 1 0.352620 0.274361 0.671488 -21.00000 0.06513 0.12805 = 0.10257 0.00462 0.04216 -0.00980 AFIX 43 H6 2 0.346446 0.226531 0.695659 -21.00000 -1.20000 PART 0 RESI 0 REM ##### AFIX 0 RESI CBZ 4 PART 3 10.5 CL1 3 0.495315 0.458319 0.803236 10.50000 0.07811 0.09628 = 0.10700 0.00161 -0.01250 -0.02812 C1 1 0.465991 0.373988 0.783110 10.50000 0.07265 0.03628 = 0.04844 -0.00786 0.01114 -0.01164 C2 1 0.458105 0.303749 0.737191 10.50000 0.06578 0.09845 = 0.03894 -0.01305 0.02309 -0.01272 AFIX 43 H2 2 0.468077 0.307121 0.715109 10.50000 -1.20000 AFIX 0 C3 1 0.435431 0.228780 0.724273 10.50000 0.08386 0.09695 = 0.06180 -0.02534 0.03219 -0.03519 AFIX 43 H3 2 0.430453 0.170430 0.694522 10.50000 -1.20000 AFIX 0 C4 1 0.419917 0.237167 0.753777 10.50000 0.07364 0.07450 = 0.05991 -0.00031 0.02619 -0.01426 AFIX 43 H4 2 0.404239 0.185047 0.744421 10.50000 -1.20000 AFIX 0 C5 1 0.426828 0.318777 0.795806 10.50000 0.09050 0.08954 = 0.06036 -0.00684 0.03973 0.01538 AFIX 43 H5 2 0.415141 0.334126 0.813955 10.50000 -1.20000 AFIX 0 C6 1 0.450615 0.380773 0.813112 10.50000 0.10150 0.06002 = 0.05330 -0.00589 0.03259 0.01055 AFIX 43 H6 2 0.456268 0.427209 0.845091 10.50000 -1.20000 AFIX 0 PART 0 RESI 0 RESI ISOP 5 PART 4 10.5 O1 4 0.477521 0.447569 0.816109 10.50000 0.20221 0.13569 = 0.13457 -0.00909 0.06724 -0.02541 C1 1 0.457461 0.357413 0.776448 10.50000 0.16968 0.07888 = 0.15697 -0.00720 -0.01099 -0.00711 AFIX 13 H1 2 0.448979 0.430321 0.749429 10.50000 -1.20000 AFIX 0 C2 1 0.471255 0.264022 0.756398 10.50000 0.19412 0.06554 = 0.18323 -0.04700 0.11479 -0.01425 AFIX 93 H2A 2 0.467810 0.159428 0.754101 10.50000 -1.20000 H2B 2 0.484305 0.303584 0.744734 10.50000 -1.20000 AFIX 0 C3 1 0.438682 0.298463 0.793116 10.50000 0.09221 0.08141 = 0.23240 -0.00069 0.05529 0.01393 AFIX 93 H3A 2 0.435405 0.193689 0.790629 10.50000 -1.20000 H3B 2 0.428955 0.362419 0.807146 10.50000 -1.20000 PART 0 RESI 0 AFIX 0 HKLF 4 REM cu_Esser_JW_607_0m_a.res in C2/c REM wR2 = 0.201646, GooF = S = 1.06964, Restrained GooF = 1.06274 for all data REM R1 = 0.068883 for 7815 Fo > 4sig(Fo) and 0.080955 for all 9286 data REM 980 parameters refined using 1104 restraints END WGHT 0.0998 33.4573 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, y, -z+3/2 HTAB_4 C2_4 Cl1_$1 REM Highest difference peak 0.605, deepest hole -0.510, 1-sigma level 0.055 Q1 1 0.4996 0.3484 0.7844 11.00000 0.05 0.61 Q2 1 0.4557 0.1892 0.7797 11.00000 0.05 0.46 Q3 1 0.3700 0.5468 0.6001 11.00000 0.05 0.46 Q4 1 0.2869 0.3846 0.6085 11.00000 0.05 0.45 Q5 1 0.4428 0.2410 0.8371 11.00000 0.05 0.44 Q6 1 0.2895 0.4761 0.5739 11.00000 0.05 0.40 Q7 1 0.4065 0.0907 0.6998 11.00000 0.05 0.32 Q8 1 0.3012 0.0073 0.6908 11.00000 0.05 0.30 Q9 1 0.2689 0.3579 0.4352 11.00000 0.05 0.30 Q10 1 0.3575 -0.2990 0.7509 11.00000 0.05 0.29 Q11 1 0.3537 0.1227 0.6655 11.00000 0.05 0.28 Q12 1 0.4087 0.9568 0.5922 11.00000 0.05 0.28 Q13 1 0.2862 0.6864 0.6261 11.00000 0.05 0.27 Q14 1 0.3243 0.7164 0.4129 11.00000 0.05 0.27 Q15 1 0.4438 0.2546 0.7599 11.00000 0.05 0.26 Q16 1 0.2962 0.7278 0.4587 11.00000 0.05 0.26 Q17 1 0.3639 0.3579 0.6328 11.00000 0.05 0.24 Q18 1 0.4866 0.0382 0.6139 11.00000 0.05 0.23 Q19 1 0.2727 0.7033 0.3193 11.00000 0.05 0.23 Q20 1 0.3199 0.2036 0.6068 11.00000 0.05 0.23 ; _shelx_res_checksum 20155 _shelx_hkl_file ; 4 0 0 54.44 4.15 4 0 0 61.36 4.03 4 0 0 54.21 4.09 -4 0 0 54.62 4.17 6 0 0 354.80 25.22 -6 0 0 369.26 25.35 -6 0 0 350.28 25.03 6 0 0 366.23 25.32 6 0 0 374.78 25.07 8 0 0 153.65 11.38 8 0 0 154.06 11.26 8 0 0 164.81 11.05 -8 0 0 155.08 11.01 -8 0 0 150.88 11.41 -8 0 0 164.95 11.66 10 0 0 1002.16 71.55 -10 0 0 1022.02 71.64 10 0 0 1033.07 71.43 -10 0 0 1014.90 71.13 -10 0 0 1032.61 71.63 10 0 0 1099.08 71.18 12 0 0 2056.52 138.06 -12 0 0 2024.91 138.64 -12 0 0 1959.17 138.01 12 0 0 2010.30 138.57 12 0 0 1996.90 138.38 -14 0 0 41.32 4.18 -14 0 0 42.03 3.31 14 0 0 38.84 3.22 14 0 0 38.97 4.11 -14 0 0 40.73 3.08 14 0 0 41.00 3.14 -16 0 0 339.64 24.34 16 0 0 340.81 25.05 16 0 0 354.30 24.47 -16 0 0 345.88 24.61 -16 0 0 346.07 24.36 16 0 0 350.23 24.50 16 0 0 355.89 25.35 16 0 0 381.43 24.68 -16 0 0 350.26 25.43 18 0 0 12.86 1.73 18 0 0 13.99 1.54 -18 0 0 14.23 2.73 -18 0 0 15.70 1.50 -18 0 0 16.86 1.86 -18 0 0 13.79 1.49 18 0 0 12.62 2.41 18 0 0 15.09 1.77 18 0 0 12.00 2.14 -20 0 0 113.88 8.21 20 0 0 112.49 9.11 20 0 0 111.60 9.46 20 0 0 123.34 8.63 -20 0 0 111.76 8.18 -20 0 0 111.19 8.54 20 0 0 112.15 8.34 20 0 0 116.57 8.31 -20 0 0 110.03 9.55 22 0 0 3.06 1.33 22 0 0 1.35 1.40 -22 0 0 4.01 1.18 22 0 0 4.90 0.97 22 0 0 2.59 1.79 22 0 0 2.86 0.94 22 0 0 2.85 1.00 22 0 0 3.15 1.12 -22 0 0 3.06 1.02 22 0 0 3.31 0.97 -22 0 0 2.76 1.87 -22 0 0 2.70 0.94 22 0 0 2.48 0.83 22 0 0 1.84 1.65 22 0 0 2.27 0.93 24 0 0 26.13 2.54 -24 0 0 28.66 3.09 24 0 0 27.36 2.43 24 0 0 24.12 2.23 -24 0 0 25.67 2.63 -24 0 0 25.58 4.31 24 0 0 28.02 2.60 -24 0 0 27.66 2.64 24 0 0 31.27 3.11 24 0 0 26.57 2.89 24 0 0 30.26 2.77 -24 0 0 24.69 2.57 24 0 0 32.92 3.96 24 0 0 27.77 2.61 24 0 0 25.69 4.25 -26 0 0 35.60 3.72 26 0 0 39.69 3.30 26 0 0 36.13 3.15 -26 0 0 34.95 3.71 26 0 0 41.00 3.45 26 0 0 35.85 3.29 -26 0 0 37.48 3.36 26 0 0 38.56 3.61 26 0 0 37.89 5.19 26 0 0 34.29 4.54 26 0 0 41.59 3.95 -26 0 0 34.90 5.21 -26 0 0 34.45 3.24 26 0 0 38.44 3.05 26 0 0 35.80 3.18 26 0 0 35.93 3.24 28 0 0 20.16 2.18 -28 0 0 21.06 2.35 28 0 0 23.05 3.76 -28 0 0 21.61 2.51 28 0 0 20.26 2.26 -28 0 0 21.18 2.91 28 0 0 22.04 2.22 28 0 0 21.02 2.00 28 0 0 21.66 2.28 28 0 0 20.53 2.33 -28 0 0 21.86 4.20 28 0 0 23.77 2.96 28 0 0 22.80 4.22 -28 0 0 21.82 2.47 28 0 0 22.30 2.41 28 0 0 20.86 2.15 28 0 0 23.82 2.62 28 0 0 25.40 2.55 -28 0 0 21.78 2.58 -30 0 0 6.03 1.41 30 0 0 8.67 1.71 30 0 0 5.74 1.36 -30 0 0 8.81 1.69 -30 0 0 6.24 2.58 30 0 0 7.61 2.39 30 0 0 7.61 1.19 30 0 0 9.12 1.36 -30 0 0 6.63 1.83 -30 0 0 9.80 1.73 30 0 0 9.55 1.59 -30 0 0 9.88 1.78 30 0 0 8.75 1.88 30 0 0 10.42 1.93 30 0 0 8.53 2.20 30 0 0 9.02 1.42 -32 0 0 67.04 5.45 32 0 0 67.41 5.31 -32 0 0 67.18 5.39 32 0 0 67.07 5.10 -32 0 0 67.56 5.38 32 0 0 62.68 5.17 32 0 0 69.15 5.23 -32 0 0 61.44 5.99 -32 0 0 69.43 5.37 -32 0 0 66.60 7.70 32 0 0 66.34 5.60 32 0 0 66.12 5.54 32 0 0 62.66 5.25 32 0 0 62.95 5.16 32 0 0 67.23 5.17 34 0 0 24.69 2.53 34 0 0 21.51 2.47 -34 0 0 23.84 2.78 -34 0 0 23.59 4.30 34 0 0 24.65 2.43 34 0 0 24.30 2.94 34 0 0 25.34 2.86 -34 0 0 23.08 2.81 34 0 0 23.96 2.61 34 0 0 19.23 2.18 -34 0 0 22.01 3.53 34 0 0 25.72 3.43 34 0 0 21.39 2.61 -34 0 0 21.87 2.67 34 0 0 16.72 3.55 34 0 0 23.86 2.35 -34 0 0 21.82 2.77 -36 0 0 0.49 2.56 36 0 0 1.67 1.29 36 0 0 1.96 1.33 -36 0 0 -0.24 1.27 -36 0 0 -0.29 1.19 36 0 0 1.72 1.23 36 0 0 1.79 0.98 36 0 0 1.92 1.15 -36 0 0 0.09 1.49 -36 0 0 0.27 1.13 36 0 0 1.36 1.18 -36 0 0 1.37 1.52 36 0 0 1.66 1.34 36 0 0 0.47 1.69 36 0 0 0.50 1.21 -36 0 0 -0.80 1.70 36 0 0 0.36 1.28 36 0 0 1.53 1.78 38 0 0 123.46 11.66 38 0 0 124.01 9.43 -38 0 0 122.07 9.86 -38 0 0 127.93 12.11 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1 0 12.78 3.90 -51 1 0 11.51 2.77 -51 1 0 14.57 4.18 51 1 0 9.61 2.31 51 1 0 4.29 2.18 51 1 0 7.72 2.20 53 -1 0 -3.36 1.44 53 -1 0 1.98 1.69 -53 -1 0 -2.80 2.06 53 -1 0 -0.11 1.73 53 -1 0 -0.08 1.66 -53 -1 0 -2.14 2.36 53 -1 0 -1.50 1.71 53 -1 0 4.10 1.96 53 1 0 0.36 1.79 -53 1 0 -0.39 2.06 -53 1 0 0.42 2.20 53 1 0 -1.11 1.76 53 1 0 -0.60 1.57 -53 1 0 2.44 2.24 53 1 0 2.89 1.88 53 1 0 0.33 1.77 55 -1 0 42.50 4.27 55 -1 0 31.90 3.76 55 -1 0 30.05 3.83 55 -1 0 40.49 4.05 -55 -1 0 28.93 4.16 55 -1 0 42.67 4.36 -55 -1 0 35.03 4.29 55 1 0 30.16 3.71 55 1 0 33.68 3.95 55 1 0 34.36 4.05 -55 1 0 40.87 4.54 55 1 0 36.75 4.02 55 1 0 33.46 3.97 -55 1 0 35.77 4.39 57 -1 0 6.92 2.24 -57 -1 0 4.00 2.29 -57 -1 0 4.53 2.75 57 -1 0 10.35 2.85 57 -1 0 8.18 2.07 -57 1 0 1.65 2.25 57 1 0 5.45 2.09 57 1 0 5.71 2.65 57 1 0 8.82 2.39 -57 1 0 6.68 2.79 57 1 0 6.79 2.09 57 1 0 10.21 2.34 0 -2 0 1241.44 84.07 0 2 0 1220.78 84.24 0 2 0 1266.74 84.00 0 2 0 1119.04 83.72 0 2 0 1228.60 83.73 -2 -2 0 4.20 0.86 -2 -2 0 4.30 0.86 2 -2 0 3.93 1.81 -2 -2 0 6.29 1.01 -2 -2 0 4.65 1.78 2 2 0 4.14 1.09 2 2 0 6.19 1.74 2 2 0 2.91 1.36 2 2 0 3.98 0.74 -2 2 0 1.91 0.96 -2 2 0 2.97 0.97 2 2 0 4.83 1.00 -2 2 0 2.77 1.36 4 -2 0 162.65 12.17 -4 -2 0 170.52 11.71 -4 -2 0 163.11 11.70 4 2 0 151.60 11.64 4 2 0 167.51 11.57 -4 2 0 160.68 12.12 -4 2 0 155.97 11.66 4 2 0 167.45 11.97 4 2 0 161.99 12.20 -4 2 0 154.89 11.61 4 2 0 163.99 11.54 6 -2 0 165.59 13.25 6 -2 0 173.12 13.55 -6 -2 0 197.10 13.39 -6 -2 0 200.34 13.41 -6 2 0 171.54 12.90 6 2 0 182.49 13.16 6 2 0 204.79 13.24 -6 2 0 175.54 13.54 -6 2 0 170.03 13.19 6 2 0 199.78 13.50 6 2 0 192.66 12.99 -6 2 0 161.10 13.05 6 2 0 193.91 13.74 8 -2 0 2867.25 195.49 8 -2 0 2733.42 195.76 -8 -2 0 2981.64 196.08 8 -2 0 2865.00 196.08 8 -2 0 2769.67 195.43 -8 2 0 2893.78 195.52 8 2 0 3045.97 196.05 8 2 0 2880.61 195.96 8 2 0 2823.74 195.70 -8 2 0 2870.12 196.09 8 2 0 2964.64 195.86 8 2 0 2823.26 195.49 -8 2 0 2946.53 195.54 -8 2 0 2788.82 195.79 8 2 0 2841.35 195.62 8 2 0 2783.44 195.70 -8 2 0 2703.62 195.46 -8 2 0 2699.50 195.61 8 2 0 2847.12 196.22 -10 -2 0 8.84 1.84 10 -2 0 10.52 1.59 10 -2 0 10.11 1.34 10 -2 0 9.41 1.88 10 -2 0 10.01 2.22 10 -2 0 13.91 2.27 -10 2 0 10.96 1.57 -10 2 0 10.95 1.74 10 2 0 10.21 1.46 -10 2 0 12.15 1.75 10 2 0 9.08 1.85 -10 2 0 10.01 1.85 -10 2 0 11.02 1.39 10 2 0 11.00 1.63 -10 2 0 10.73 1.53 10 2 0 10.25 1.53 10 2 0 9.52 1.31 10 2 0 9.63 1.80 10 2 0 9.35 1.89 10 2 0 11.22 1.42 10 2 0 10.24 1.71 12 -2 0 13.03 2.24 -12 -2 0 7.70 1.87 12 -2 0 13.55 2.01 12 -2 0 14.73 2.02 12 -2 0 14.85 1.64 12 -2 0 16.44 2.75 12 2 0 8.68 1.78 -12 2 0 15.40 2.01 12 2 0 7.94 1.47 -12 2 0 13.89 2.49 12 2 0 10.55 2.13 12 2 0 11.04 1.82 -12 2 0 15.23 1.60 -12 2 0 15.09 1.95 -12 2 0 14.92 2.20 -12 2 0 16.25 1.66 12 2 0 11.79 1.41 12 2 0 11.15 1.47 12 2 0 9.37 1.66 12 2 0 8.54 1.89 12 2 0 8.87 1.92 14 -2 0 0.96 0.92 14 -2 0 -0.28 0.86 14 -2 0 1.26 1.47 -14 -2 0 -0.70 1.18 14 -2 0 0.79 1.08 14 -2 0 -0.25 0.75 14 2 0 -0.08 0.53 -14 2 0 0.51 0.90 -14 2 0 0.96 1.06 14 2 0 -0.81 0.80 -14 2 0 0.35 0.86 14 2 0 0.35 0.91 -14 2 0 0.79 0.78 14 2 0 -0.87 1.04 14 2 0 -0.26 1.05 -14 2 0 0.59 0.69 14 2 0 0.82 1.20 14 2 0 0.11 1.20 14 2 0 -0.75 0.86 16 -2 0 44.00 3.92 16 -2 0 45.52 3.72 -16 -2 0 36.75 4.55 16 -2 0 45.03 4.13 -16 -2 0 36.72 3.30 16 -2 0 46.10 3.84 16 -2 0 44.86 3.67 16 -2 0 45.50 4.06 16 -2 0 48.11 3.35 16 2 0 36.26 3.50 16 2 0 36.88 4.09 16 2 0 32.92 3.34 -16 2 0 43.85 3.54 16 2 0 39.22 3.77 16 2 0 38.81 4.59 16 2 0 40.96 4.27 16 2 0 39.01 3.17 -16 2 0 46.90 4.17 -16 2 0 43.87 3.34 16 2 0 38.93 3.49 16 2 0 39.88 3.38 -16 2 0 47.16 4.01 16 2 0 40.21 4.21 -16 2 0 43.69 3.47 -18 -2 0 154.52 12.48 18 -2 0 177.69 12.52 18 -2 0 174.06 12.47 18 -2 0 171.82 12.17 -18 -2 0 165.19 11.94 -18 -2 0 172.59 13.47 18 -2 0 174.00 12.72 18 -2 0 171.10 12.02 18 -2 0 157.07 11.71 18 -2 0 159.98 11.73 18 2 0 168.79 12.73 18 2 0 167.38 11.74 -18 2 0 179.17 12.86 18 2 0 145.15 11.85 18 2 0 175.55 12.09 -18 2 0 169.50 12.05 -18 2 0 165.77 11.78 18 2 0 156.77 12.58 18 2 0 169.64 12.90 -18 2 0 174.77 12.56 -18 2 0 170.48 12.00 18 2 0 155.57 12.03 18 2 0 171.72 13.32 18 2 0 167.21 12.35 18 2 0 169.94 11.99 20 -2 0 288.07 18.87 -20 -2 0 239.82 19.42 20 -2 0 268.99 17.62 -20 -2 0 234.58 17.56 20 -2 0 291.97 17.81 20 -2 0 291.43 18.40 20 -2 0 287.60 17.72 20 -2 0 289.70 18.52 -20 -2 0 237.65 17.82 -20 -2 0 217.24 18.24 20 2 0 230.10 17.66 20 2 0 228.47 17.67 20 2 0 224.64 17.64 -20 2 0 290.49 17.95 20 2 0 235.82 17.58 20 2 0 212.07 17.65 -20 2 0 292.55 18.62 20 2 0 246.64 17.89 20 2 0 227.62 18.36 20 2 0 245.14 17.91 -20 2 0 289.28 18.01 20 2 0 247.97 19.29 -20 2 0 263.20 17.87 20 2 0 236.88 18.67 20 2 0 246.11 17.56 20 2 0 231.66 18.20 20 2 0 255.11 19.27 20 2 0 223.49 17.82 22 -2 0 72.09 5.39 -22 -2 0 67.84 6.16 22 -2 0 83.22 6.40 22 -2 0 81.55 5.94 22 -2 0 73.34 5.54 -22 -2 0 71.66 5.76 -22 -2 0 70.14 5.45 22 -2 0 76.40 6.49 22 -2 0 73.21 5.52 -22 -2 0 69.73 7.64 -22 -2 0 71.29 5.28 22 -2 0 79.67 5.73 -22 2 0 75.82 5.93 22 2 0 71.10 5.52 22 2 0 71.56 5.66 22 2 0 71.80 5.57 22 2 0 75.62 5.97 -22 2 0 79.11 5.98 -22 2 0 76.28 5.74 -22 2 0 76.25 6.53 22 2 0 73.33 5.86 22 2 0 74.18 5.52 22 2 0 71.96 6.31 22 2 0 75.18 6.32 -22 2 0 76.71 5.85 22 2 0 71.43 7.39 22 2 0 70.15 6.88 22 2 0 76.72 6.25 -22 2 0 78.89 7.03 -22 2 0 72.45 5.91 22 2 0 69.32 5.46 22 2 0 74.29 6.98 24 -2 0 36.09 3.20 -24 -2 0 24.92 2.52 -24 -2 0 24.99 2.81 -24 -2 0 22.68 3.28 24 -2 0 34.92 2.62 24 -2 0 35.13 3.78 24 -2 0 33.24 2.62 24 -2 0 32.62 2.64 -24 -2 0 25.15 2.36 -24 -2 0 19.11 4.06 24 -2 0 38.10 2.94 24 -2 0 34.89 2.50 24 -2 0 34.48 2.35 -24 2 0 36.26 3.08 24 2 0 25.26 2.76 24 2 0 25.70 2.98 -24 2 0 37.46 4.38 24 2 0 23.53 2.67 24 2 0 28.76 4.19 24 2 0 26.15 2.84 24 2 0 27.88 2.64 24 2 0 25.66 4.15 24 2 0 23.87 3.31 24 2 0 26.90 2.75 24 2 0 26.17 2.65 24 2 0 29.19 2.57 -24 2 0 33.70 3.73 24 2 0 22.63 3.32 -24 2 0 37.06 3.42 -24 2 0 34.70 3.34 26 -2 0 93.74 7.01 26 -2 0 98.38 7.96 26 -2 0 91.54 7.15 26 -2 0 93.39 7.35 -26 -2 0 101.33 7.05 26 -2 0 90.50 7.15 26 -2 0 90.11 7.15 26 -2 0 93.15 8.27 -26 -2 0 97.34 7.55 -26 -2 0 98.41 7.15 26 -2 0 94.29 7.18 -26 -2 0 101.40 7.70 26 -2 0 99.31 7.52 26 2 0 99.52 6.95 26 2 0 97.59 7.27 26 2 0 103.85 8.88 26 2 0 103.74 7.21 26 2 0 86.01 6.91 26 2 0 104.63 7.27 26 2 0 101.22 7.31 26 2 0 97.60 8.74 26 2 0 97.12 7.24 -26 2 0 96.52 8.24 -26 2 0 95.93 7.52 26 2 0 99.42 7.28 26 2 0 95.21 8.03 -26 2 0 101.22 7.66 -26 2 0 103.19 7.61 -26 2 0 95.91 8.90 -26 2 0 92.01 7.34 26 2 0 108.90 7.71 -26 2 0 89.85 7.51 26 2 0 104.91 7.07 -28 -2 0 12.15 1.54 -28 -2 0 8.99 3.05 28 -2 0 11.57 2.44 28 -2 0 12.24 1.68 -28 -2 0 9.49 1.45 28 -2 0 12.78 1.46 28 -2 0 13.77 2.18 28 -2 0 13.61 1.71 28 -2 0 13.43 1.89 -28 -2 0 8.20 1.63 28 -2 0 13.34 2.41 28 -2 0 13.48 1.71 28 -2 0 12.05 1.67 28 -2 0 16.98 1.86 28 2 0 10.26 1.68 -28 2 0 11.46 2.01 -28 2 0 11.40 1.94 28 2 0 9.52 1.68 28 2 0 12.11 1.77 28 2 0 6.86 2.41 28 2 0 9.17 1.71 28 2 0 12.13 2.30 -28 2 0 12.10 2.65 -28 2 0 13.98 1.81 -28 2 0 15.55 2.45 28 2 0 11.63 3.14 28 2 0 10.73 1.54 28 2 0 13.12 1.83 -28 2 0 9.84 2.81 -28 2 0 12.04 2.46 28 2 0 12.16 2.46 28 2 0 10.07 1.57 -28 2 0 13.64 1.98 28 2 0 10.14 1.73 28 2 0 10.53 1.30 -30 -2 0 22.33 2.91 30 -2 0 25.33 2.64 30 -2 0 25.36 2.81 -30 -2 0 21.52 2.39 30 -2 0 22.61 2.15 30 -2 0 25.76 3.60 -30 -2 0 21.92 2.34 -30 -2 0 21.02 4.67 30 -2 0 26.09 2.48 -30 -2 0 17.52 3.71 30 -2 0 21.72 2.42 30 -2 0 25.02 2.50 30 -2 0 24.94 3.10 30 -2 0 28.05 2.49 30 2 0 26.82 5.17 30 2 0 25.75 2.61 30 2 0 25.50 2.53 30 2 0 23.36 2.18 30 2 0 25.45 3.71 30 2 0 22.94 4.35 30 2 0 20.71 2.29 30 2 0 21.87 2.50 -30 2 0 26.68 3.17 -30 2 0 24.75 3.11 30 2 0 24.00 2.58 -30 2 0 21.08 5.34 -30 2 0 26.46 3.81 30 2 0 23.55 2.95 30 2 0 22.54 2.62 30 2 0 23.33 4.10 -30 2 0 26.17 2.88 -30 2 0 26.48 3.06 -30 2 0 23.90 3.89 -30 2 0 25.21 2.93 -32 -2 0 5.60 1.24 32 -2 0 0.74 1.27 -32 -2 0 3.23 1.40 -32 -2 0 4.88 1.24 32 -2 0 2.21 1.20 32 -2 0 1.87 1.14 32 -2 0 1.71 0.86 32 -2 0 3.77 1.77 32 -2 0 3.02 1.25 32 -2 0 1.74 1.09 -32 -2 0 6.60 1.26 32 -2 0 1.69 1.41 -32 -2 0 3.48 2.34 -32 -2 0 4.27 2.78 32 -2 0 2.57 1.15 32 -2 0 2.94 1.21 32 2 0 4.22 1.41 -32 2 0 3.53 1.48 -32 2 0 1.15 1.64 32 2 0 7.24 2.86 32 2 0 3.64 2.09 32 2 0 6.60 1.22 32 2 0 4.12 1.29 32 2 0 5.93 1.48 32 2 0 4.19 2.12 32 2 0 4.40 1.71 32 2 0 5.51 2.07 32 2 0 5.16 1.47 -32 2 0 2.81 1.80 32 2 0 7.02 1.11 -32 2 0 2.49 1.58 -32 2 0 -0.27 2.42 32 2 0 7.26 1.38 -32 2 0 1.52 1.58 -32 2 0 2.00 1.85 34 -2 0 3.23 1.21 -34 -2 0 3.04 1.15 34 -2 0 1.57 1.22 34 -2 0 2.15 1.24 -34 -2 0 0.99 2.14 34 -2 0 4.01 1.34 -34 -2 0 1.77 1.11 34 -2 0 1.57 0.90 -34 -2 0 1.74 1.23 34 -2 0 4.03 1.47 34 -2 0 4.03 1.33 34 -2 0 3.58 1.84 34 -2 0 2.58 1.20 34 -2 0 1.72 1.84 34 2 0 1.34 1.23 -34 2 0 2.69 1.83 34 2 0 1.74 1.26 34 2 0 1.29 1.65 34 2 0 0.71 1.36 -34 2 0 2.47 1.73 34 2 0 2.41 1.14 -34 2 0 3.33 1.68 -34 2 0 3.14 1.59 34 2 0 1.77 1.02 34 2 0 1.41 1.20 -34 2 0 3.01 2.02 -34 2 0 2.34 1.66 34 2 0 1.73 1.81 -34 2 0 5.52 2.08 34 2 0 2.87 2.37 34 2 0 0.69 1.28 34 2 0 2.31 1.59 -36 -2 0 -0.29 1.03 36 -2 0 -0.22 1.21 36 -2 0 -1.34 1.26 36 -2 0 0.80 1.25 36 -2 0 -2.47 1.54 36 -2 0 0.29 1.64 36 -2 0 2.18 1.29 36 -2 0 1.18 1.20 36 -2 0 0.74 1.33 36 -2 0 0.52 1.19 -36 -2 0 0.10 1.06 -36 -2 0 1.70 1.42 36 -2 0 1.07 0.90 -36 -2 0 0.09 1.97 -36 -2 0 -0.29 1.29 36 2 0 2.59 1.33 -36 2 0 0.91 3.57 -36 2 0 -0.52 1.61 36 2 0 1.39 1.19 36 2 0 2.64 2.06 -36 2 0 -1.73 1.86 -36 2 0 -0.07 2.07 -36 2 0 -2.22 1.56 36 2 0 1.08 1.43 36 2 0 1.22 1.16 36 2 0 0.05 1.79 36 2 0 5.40 3.11 -36 2 0 -0.26 1.68 36 2 0 0.55 1.30 -36 2 0 -0.27 1.33 -36 2 0 -1.42 1.59 36 2 0 1.18 1.36 36 2 0 0.14 1.53 36 2 0 1.67 1.12 38 -2 0 14.80 2.54 -38 -2 0 15.33 2.28 -38 -2 0 15.20 2.35 -38 -2 0 16.92 4.48 38 -2 0 11.47 2.05 38 -2 0 12.27 3.01 38 -2 0 10.42 3.18 38 -2 0 14.53 1.81 38 -2 0 14.17 2.12 38 -2 0 12.73 2.01 -38 -2 0 12.89 3.33 -38 -2 0 10.29 2.06 38 -2 0 10.61 2.19 38 -2 0 13.96 2.18 38 2 0 16.20 4.63 38 2 0 12.46 2.27 38 2 0 20.06 3.65 38 2 0 15.73 2.34 38 2 0 15.01 1.96 38 2 0 13.85 2.30 38 2 0 10.96 2.12 -38 2 0 17.25 3.39 -38 2 0 14.39 2.91 -38 2 0 6.77 3.01 38 2 0 15.52 2.20 38 2 0 11.69 3.81 38 2 0 15.89 2.92 -38 2 0 7.16 3.01 38 2 0 11.77 3.30 -38 2 0 9.88 2.60 38 2 0 16.52 2.10 40 -2 0 0.19 1.45 -40 -2 0 4.84 2.81 40 -2 0 -1.10 2.29 -40 -2 0 1.70 1.87 40 -2 0 1.22 1.44 40 -2 0 0.85 1.41 40 -2 0 -0.53 1.30 40 -2 0 0.56 1.39 40 -2 0 0.68 1.29 40 -2 0 1.46 1.47 40 -2 0 -1.56 1.85 40 -2 0 -0.30 1.03 -40 -2 0 -1.08 1.23 -40 2 0 -0.78 2.81 -40 2 0 2.70 1.90 40 2 0 -0.24 1.56 -40 2 0 -1.97 1.83 40 2 0 1.18 1.60 40 2 0 1.32 1.57 40 2 0 -1.44 3.58 40 2 0 -0.44 2.12 -40 2 0 -0.25 2.16 40 2 0 -0.70 1.32 40 2 0 1.24 1.42 40 2 0 1.84 1.63 40 2 0 -0.03 1.48 -40 2 0 0.04 1.95 -40 2 0 1.09 2.19 40 2 0 1.88 1.37 -40 2 0 -0.83 2.11 40 2 0 3.66 2.52 42 -2 0 20.54 2.36 42 -2 0 19.03 2.56 -42 -2 0 18.49 4.69 42 -2 0 12.17 3.62 42 -2 0 14.83 2.48 -42 -2 0 25.61 3.10 -42 -2 0 19.99 2.97 42 -2 0 19.33 2.59 -42 -2 0 17.52 2.75 42 -2 0 14.38 2.76 42 -2 0 16.07 2.79 42 -2 0 15.94 2.53 42 -2 0 16.25 2.52 42 -2 0 12.83 3.38 -42 2 0 14.25 3.06 -42 2 0 17.09 2.96 -42 2 0 14.32 4.41 -42 2 0 19.27 3.27 -42 2 0 21.82 3.36 42 2 0 20.76 2.81 42 2 0 22.88 3.44 42 2 0 10.96 3.67 42 2 0 24.78 2.88 -42 2 0 19.18 3.44 -42 2 0 22.84 3.83 42 2 0 24.51 4.35 42 2 0 22.46 2.72 42 2 0 17.16 2.31 42 2 0 18.51 2.67 -42 2 0 21.51 4.55 42 2 0 26.82 5.41 42 2 0 19.83 2.75 42 2 0 21.70 2.95 44 -2 0 63.90 4.84 44 -2 0 49.66 5.38 44 -2 0 59.83 5.09 -44 -2 0 60.55 5.58 44 -2 0 65.22 5.33 -44 -2 0 52.40 5.50 44 -2 0 54.98 5.61 -44 -2 0 50.07 8.38 44 -2 0 46.04 7.70 44 -2 0 62.34 6.76 44 -2 0 52.42 5.14 -44 -2 0 52.96 5.31 44 -2 0 52.31 5.05 44 -2 0 67.61 5.33 44 2 0 47.25 7.63 -44 2 0 60.62 5.92 -44 2 0 55.33 5.85 -44 2 0 65.80 5.64 44 2 0 58.78 5.10 -44 2 0 67.66 6.07 -44 2 0 64.23 5.96 44 2 0 58.24 5.35 44 2 0 57.32 5.25 44 2 0 54.90 6.91 44 2 0 53.11 5.74 -44 2 0 62.61 6.66 44 2 0 57.84 5.45 44 2 0 51.70 5.16 44 2 0 56.62 5.31 46 -2 0 13.71 2.42 46 -2 0 12.17 2.32 46 -2 0 11.58 1.99 -46 -2 0 12.56 2.88 46 -2 0 14.18 2.37 -46 -2 0 14.18 3.67 -46 -2 0 11.15 2.71 46 -2 0 13.17 2.38 46 -2 0 13.04 2.44 46 2 0 11.98 4.02 46 2 0 14.28 2.65 -46 2 0 14.12 2.85 46 2 0 15.26 2.48 -46 2 0 12.62 2.97 46 2 0 12.18 2.65 46 2 0 13.71 2.55 46 2 0 12.18 2.47 46 2 0 12.95 2.60 -46 2 0 16.87 3.25 -46 2 0 20.88 6.00 48 -2 0 -1.18 1.51 -48 -2 0 -1.20 1.49 48 -2 0 -0.84 1.68 48 -2 0 -0.44 1.87 48 -2 0 -0.03 1.70 48 -2 0 -0.55 1.75 48 -2 0 0.10 1.67 -48 -2 0 -2.43 2.23 -48 -2 0 -0.12 2.12 -48 -2 0 0.32 2.23 48 -2 0 0.39 1.39 -48 2 0 3.96 3.55 -48 2 0 0.88 2.20 -48 2 0 1.10 2.19 48 2 0 -0.03 1.78 -48 2 0 -0.50 2.25 48 2 0 1.44 1.95 48 2 0 1.20 1.74 48 2 0 1.77 2.95 -48 2 0 -1.31 2.27 48 2 0 1.09 1.87 48 2 0 0.39 1.90 48 2 0 2.93 1.86 -48 2 0 -2.15 2.68 48 2 0 -0.02 1.90 50 -2 0 24.61 3.05 50 -2 0 30.33 3.70 -50 -2 0 32.18 7.50 50 -2 0 31.67 3.63 -50 -2 0 29.33 4.00 50 -2 0 30.20 3.74 50 2 0 27.34 3.59 -50 2 0 25.27 3.76 50 2 0 34.97 3.79 50 2 0 25.03 3.47 -50 2 0 29.14 4.78 50 2 0 32.49 3.56 50 2 0 33.12 3.65 50 2 0 39.00 6.98 50 2 0 27.67 3.57 -50 2 0 21.19 3.57 -50 2 0 22.06 3.52 52 -2 0 67.07 5.69 52 -2 0 72.34 6.13 -52 -2 0 59.77 6.43 52 -2 0 73.59 6.18 52 2 0 65.10 5.87 52 2 0 63.41 6.16 52 2 0 70.06 6.13 52 2 0 68.65 6.10 -52 2 0 69.44 6.49 -52 2 0 69.71 6.38 -52 2 0 67.90 6.24 52 2 0 67.23 5.95 52 2 0 70.47 6.20 -54 -2 0 2.12 2.18 54 -2 0 -0.44 1.73 -54 -2 0 0.88 2.38 54 -2 0 2.54 2.17 54 -2 0 -1.51 1.50 -54 2 0 0.61 1.95 -54 2 0 4.30 2.63 54 2 0 3.03 1.87 54 2 0 0.19 1.76 54 2 0 2.97 2.04 -54 2 0 1.06 2.05 54 2 0 1.34 1.67 54 2 0 1.41 1.89 -56 -2 0 0.78 2.84 -56 -2 0 -0.92 1.92 56 -2 0 4.37 2.35 56 2 0 2.52 2.35 56 2 0 4.18 2.79 -56 2 0 3.08 2.09 56 2 0 1.65 2.04 56 2 0 2.77 2.48 1 -3 0 14.74 2.62 -1 -3 0 8.26 1.18 -1 -3 0 9.39 2.07 -1 -3 0 7.70 2.34 1 3 0 11.02 1.80 1 3 0 7.87 1.54 -1 3 0 13.44 1.94 1 3 0 7.58 1.66 -1 3 0 15.83 2.88 -1 3 0 13.73 1.77 1 3 0 10.01 1.95 1 3 0 7.28 2.14 1 3 0 8.43 2.10 -1 3 0 13.93 1.96 3 -3 0 2.61 1.60 -3 -3 0 0.26 1.85 -3 -3 0 0.72 0.69 3 -3 0 2.50 1.88 -3 -3 0 1.81 0.66 -3 -3 0 1.60 0.62 -3 -3 0 1.00 0.80 3 -3 0 2.92 0.96 3 3 0 1.76 0.90 -3 3 0 1.02 1.44 3 3 0 0.68 1.72 -3 3 0 1.09 0.96 3 3 0 0.47 1.66 3 3 0 1.36 1.28 -3 3 0 1.16 1.21 3 3 0 1.66 0.89 -3 3 0 0.12 0.98 3 3 0 0.95 1.08 -3 3 0 0.68 0.96 3 3 0 1.64 1.07 -3 3 0 0.94 0.87 -5 -3 0 74.84 5.50 5 -3 0 62.76 5.11 5 -3 0 61.63 5.66 -5 -3 0 70.82 4.76 -5 -3 0 72.12 6.05 -5 -3 0 74.90 5.30 5 -3 0 59.32 6.33 -5 3 0 58.13 6.07 5 3 0 63.57 5.25 5 3 0 72.15 6.09 5 3 0 69.82 7.39 5 3 0 70.88 5.24 5 3 0 68.80 5.61 -5 3 0 59.59 5.38 -5 3 0 57.48 5.07 5 3 0 68.29 4.99 5 3 0 70.90 5.34 -5 3 0 59.74 5.47 5 3 0 70.90 5.57 7 -3 0 69.00 4.69 7 -3 0 65.99 5.90 -7 -3 0 58.37 4.89 7 -3 0 68.24 5.35 -7 -3 0 53.30 5.53 -7 -3 0 52.93 5.02 -7 3 0 68.58 5.01 7 3 0 51.43 4.40 7 3 0 52.81 4.63 7 3 0 53.95 4.83 -7 3 0 71.36 5.94 7 3 0 51.72 5.01 7 3 0 56.53 5.54 -7 3 0 66.32 4.76 7 3 0 50.36 4.88 -7 3 0 66.40 4.66 7 3 0 52.01 5.69 9 -3 0 84.38 6.84 9 -3 0 75.89 6.45 -9 -3 0 67.56 6.11 9 -3 0 86.54 5.61 9 -3 0 79.92 6.22 9 3 0 64.13 5.89 -9 3 0 75.28 5.62 -9 3 0 81.25 6.13 9 3 0 57.86 5.53 -9 3 0 82.07 6.75 9 3 0 66.69 5.40 9 3 0 64.09 6.59 -9 3 0 80.66 5.86 9 3 0 67.85 6.40 -9 3 0 80.67 5.55 9 3 0 65.24 5.31 9 3 0 62.25 5.80 9 3 0 63.84 5.47 11 -3 0 46.34 4.32 -11 -3 0 35.42 4.03 -11 -3 0 35.22 3.81 11 3 0 36.36 3.21 -11 3 0 48.70 4.00 -11 3 0 47.75 3.46 11 3 0 32.69 2.96 11 3 0 35.40 3.08 11 3 0 32.09 3.32 11 3 0 35.79 3.64 11 3 0 37.19 3.82 11 3 0 37.30 4.17 11 3 0 33.93 4.38 11 3 0 32.42 3.54 -13 -3 0 76.56 6.99 -13 -3 0 77.84 6.73 13 -3 0 75.84 5.71 13 -3 0 82.79 6.06 13 -3 0 83.63 6.96 13 -3 0 79.96 6.86 13 -3 0 79.04 7.60 13 3 0 65.16 6.03 13 3 0 73.94 7.20 -13 3 0 84.86 7.15 13 3 0 76.33 5.69 13 3 0 79.16 5.96 -13 3 0 77.44 6.03 13 3 0 73.96 7.08 13 3 0 79.38 6.56 -13 3 0 85.20 6.69 -13 3 0 82.31 6.07 13 3 0 73.66 6.34 13 3 0 77.56 5.94 -13 3 0 78.14 6.04 -13 3 0 83.02 6.27 13 3 0 80.29 6.73 15 -3 0 335.01 22.80 15 -3 0 341.64 23.28 15 -3 0 320.05 22.57 -15 -3 0 310.75 23.97 15 -3 0 337.84 22.85 15 -3 0 303.53 22.54 -15 -3 0 312.02 23.65 15 -3 0 305.79 22.58 15 -3 0 334.44 23.55 15 -3 0 358.39 23.98 15 3 0 296.84 23.13 15 3 0 309.75 23.80 -15 3 0 357.10 23.62 15 3 0 311.07 22.78 15 3 0 313.31 22.80 15 3 0 314.97 23.33 -15 3 0 335.26 23.03 15 3 0 300.00 22.53 -15 3 0 342.23 22.80 15 3 0 339.88 23.07 15 3 0 309.50 22.69 -15 3 0 324.64 22.85 15 3 0 304.79 24.01 15 3 0 276.68 22.82 -15 3 0 348.39 22.93 -15 3 0 375.96 23.99 -15 3 0 350.81 22.70 -15 3 0 353.58 22.73 15 3 0 320.76 23.61 -15 3 0 320.72 22.79 -17 -3 0 22.00 3.55 17 -3 0 20.15 3.25 17 -3 0 22.48 2.20 17 -3 0 26.93 4.11 17 -3 0 18.31 2.45 17 -3 0 18.51 1.91 17 -3 0 19.99 2.56 17 -3 0 19.16 2.05 -17 -3 0 19.70 3.46 -17 -3 0 23.25 3.91 17 -3 0 24.38 3.55 -17 3 0 18.87 2.44 17 3 0 22.70 2.87 17 3 0 25.34 3.51 -17 3 0 21.49 3.24 -17 3 0 23.29 3.46 17 3 0 18.99 2.66 -17 3 0 19.26 2.51 -17 3 0 18.95 2.39 17 3 0 23.83 2.11 -17 3 0 20.92 2.59 -17 3 0 17.12 2.50 17 3 0 21.41 3.82 17 3 0 23.77 2.33 -17 3 0 15.00 2.38 17 3 0 25.82 3.74 -17 3 0 19.41 2.77 -17 3 0 24.34 2.29 17 3 0 23.86 2.05 17 3 0 23.68 2.30 17 3 0 24.40 3.39 17 3 0 23.52 2.47 17 3 0 25.38 2.24 19 -3 0 240.48 16.24 -19 -3 0 202.31 17.41 -19 -3 0 230.96 17.73 -19 -3 0 220.06 16.47 -19 -3 0 227.29 18.15 19 -3 0 240.33 16.47 19 -3 0 264.64 17.53 19 -3 0 262.79 17.01 19 -3 0 245.32 16.37 19 -3 0 244.39 17.05 19 3 0 199.84 16.49 19 3 0 227.45 16.52 19 3 0 196.04 16.37 19 3 0 215.81 16.21 19 3 0 238.58 17.66 -19 3 0 246.43 17.45 19 3 0 235.87 16.60 -19 3 0 255.42 16.70 19 3 0 223.85 17.15 -19 3 0 262.88 17.25 -19 3 0 215.27 16.42 -19 3 0 235.19 16.61 -19 3 0 228.87 16.37 19 3 0 225.24 17.71 19 3 0 207.31 16.76 -19 3 0 241.45 16.57 19 3 0 235.53 16.52 19 3 0 212.04 16.40 -19 3 0 261.32 16.63 19 3 0 233.45 17.80 21 -3 0 20.02 2.63 -21 -3 0 14.92 2.94 21 -3 0 18.40 1.93 21 -3 0 15.24 2.46 21 -3 0 17.55 1.72 -21 -3 0 16.15 3.48 21 -3 0 13.46 1.95 21 -3 0 17.46 1.83 21 -3 0 16.29 2.21 21 -3 0 15.75 1.97 -21 -3 0 15.84 3.15 21 -3 0 22.10 3.56 -21 -3 0 19.47 2.08 21 -3 0 22.38 3.06 21 3 0 20.00 1.83 21 3 0 19.72 3.29 21 3 0 18.41 3.27 21 3 0 17.60 2.39 21 3 0 19.18 2.09 21 3 0 18.53 2.15 21 3 0 15.39 2.00 -21 3 0 14.65 2.72 -21 3 0 19.71 2.46 21 3 0 17.47 2.32 21 3 0 17.91 4.01 21 3 0 15.34 2.36 -21 3 0 15.12 2.21 21 3 0 14.61 1.89 -21 3 0 15.21 2.93 21 3 0 22.64 2.26 -21 3 0 13.65 2.03 21 3 0 18.31 1.75 21 3 0 15.47 3.00 -21 3 0 13.22 2.32 -21 3 0 18.82 2.28 -21 3 0 18.03 2.72 21 3 0 16.73 1.87 21 3 0 17.22 2.18 -21 3 0 14.52 2.28 23 -3 0 3.82 1.42 23 -3 0 3.44 1.38 -23 -3 0 1.08 2.21 23 -3 0 4.92 0.86 23 -3 0 5.68 2.37 -23 -3 0 4.00 1.92 23 -3 0 3.69 1.42 23 -3 0 5.15 1.16 23 -3 0 5.46 1.65 23 -3 0 3.82 1.37 23 -3 0 5.36 0.95 23 -3 0 6.68 1.13 -23 -3 0 2.65 1.92 -23 3 0 3.83 2.74 23 3 0 4.89 1.89 23 3 0 4.08 1.52 -23 3 0 4.48 1.65 -23 3 0 4.25 1.77 -23 3 0 4.68 1.48 23 3 0 5.59 1.11 23 3 0 5.61 0.99 -23 3 0 4.48 1.39 23 3 0 3.13 1.41 23 3 0 4.88 1.35 23 3 0 4.59 0.92 23 3 0 3.40 1.86 -23 3 0 5.43 1.89 23 3 0 2.68 1.83 23 3 0 2.32 1.36 23 3 0 5.08 1.42 23 3 0 4.90 1.35 -23 3 0 3.47 1.48 23 3 0 3.26 2.59 23 3 0 5.34 1.28 23 3 0 2.75 1.26 23 3 0 3.47 1.54 25 -3 0 104.25 8.52 25 -3 0 121.08 9.54 -25 -3 0 114.58 8.83 -25 -3 0 124.70 8.24 25 -3 0 107.95 8.27 -25 -3 0 114.69 8.43 -25 -3 0 124.72 10.61 25 -3 0 112.89 8.67 -25 -3 0 120.13 11.23 25 -3 0 119.53 9.02 25 -3 0 113.62 9.38 25 -3 0 112.83 8.32 25 -3 0 114.41 10.12 -25 -3 0 111.91 9.60 25 3 0 126.78 8.70 -25 3 0 112.57 9.12 25 3 0 123.90 8.67 25 3 0 127.88 8.35 -25 3 0 101.29 8.61 25 3 0 123.81 10.37 25 3 0 125.80 10.59 25 3 0 110.07 8.67 -25 3 0 107.92 9.49 25 3 0 126.55 8.69 -25 3 0 110.07 8.91 25 3 0 124.53 9.01 -25 3 0 116.51 8.71 25 3 0 120.57 8.53 25 3 0 115.92 8.92 25 3 0 115.20 8.29 25 3 0 128.25 8.76 25 3 0 116.45 9.87 25 3 0 123.93 9.70 -25 3 0 111.36 9.96 -25 3 0 119.36 8.97 -25 3 0 115.11 9.85 -27 -3 0 109.50 8.97 27 -3 0 123.28 8.87 27 -3 0 114.68 8.44 27 -3 0 124.78 8.77 27 -3 0 122.86 9.70 -27 -3 0 119.95 9.91 27 -3 0 124.00 9.14 -27 -3 0 119.91 11.39 27 -3 0 113.07 8.66 27 -3 0 120.75 8.77 27 -3 0 111.26 9.60 27 -3 0 114.39 8.39 -27 -3 0 113.33 8.61 27 -3 0 119.24 8.53 27 3 0 121.96 8.82 27 3 0 126.59 8.62 -27 3 0 120.23 9.16 27 3 0 115.96 8.79 -27 3 0 107.44 8.79 -27 3 0 133.60 9.22 -27 3 0 121.56 9.96 -27 3 0 122.70 10.21 27 3 0 125.06 8.76 27 3 0 123.44 8.46 -27 3 0 128.22 8.92 -27 3 0 109.75 10.64 27 3 0 112.94 8.40 27 3 0 119.19 8.91 -27 3 0 119.41 9.17 -27 3 0 116.79 9.31 27 3 0 122.04 9.17 27 3 0 111.55 10.51 29 -3 0 2.05 1.51 29 -3 0 2.15 1.86 29 -3 0 2.07 0.71 -29 -3 0 -1.85 2.22 -29 -3 0 0.41 0.92 -29 -3 0 0.80 1.18 29 -3 0 2.64 0.91 -29 -3 0 1.20 2.07 29 -3 0 2.05 1.19 29 -3 0 3.74 1.34 -29 -3 0 1.77 0.80 29 -3 0 1.44 1.13 29 -3 0 4.03 1.31 -29 3 0 1.95 1.55 29 3 0 2.72 1.29 29 3 0 1.43 1.85 29 3 0 1.88 1.06 29 3 0 0.47 1.44 -29 3 0 1.83 1.67 -29 3 0 0.22 1.66 29 3 0 1.56 1.62 -29 3 0 2.89 1.73 29 3 0 2.04 0.86 29 3 0 0.97 1.13 -29 3 0 3.54 1.87 29 3 0 3.04 1.28 -29 3 0 2.24 1.32 29 3 0 -1.59 2.58 29 3 0 1.10 1.89 29 3 0 1.69 0.78 -29 3 0 0.88 2.47 -29 3 0 3.81 1.62 -29 3 0 3.17 2.08 29 3 0 1.02 1.06 29 3 0 1.34 1.28 31 -3 0 9.10 1.17 31 -3 0 5.88 2.14 31 -3 0 9.10 1.70 -31 -3 0 11.66 1.48 31 -3 0 9.59 1.75 31 -3 0 8.50 2.20 31 -3 0 7.36 1.71 31 -3 0 10.00 1.68 31 -3 0 9.73 1.42 -31 -3 0 9.12 3.12 -31 -3 0 3.48 3.12 -31 -3 0 8.99 1.16 -31 -3 0 5.01 1.52 -31 3 0 8.69 1.80 -31 3 0 7.52 2.09 31 3 0 8.26 2.62 31 3 0 10.64 1.87 31 3 0 7.77 3.65 31 3 0 10.69 1.31 -31 3 0 6.75 2.24 31 3 0 8.98 1.24 31 3 0 8.11 1.98 -31 3 0 6.42 2.25 -31 3 0 8.79 2.07 31 3 0 9.13 1.86 31 3 0 10.25 1.68 31 3 0 10.69 1.80 31 3 0 8.31 1.73 -31 3 0 12.64 2.68 -31 3 0 8.88 1.88 31 3 0 7.90 2.59 31 3 0 11.58 1.55 33 -3 0 13.07 1.90 33 -3 0 13.81 1.64 33 -3 0 10.59 2.65 -33 -3 0 11.52 1.69 33 -3 0 10.12 1.93 33 -3 0 10.10 1.76 33 -3 0 8.73 1.89 -33 -3 0 10.93 3.39 33 3 0 8.93 1.85 33 3 0 12.91 1.91 33 3 0 10.00 2.89 33 3 0 9.69 3.18 -33 3 0 6.48 2.27 33 3 0 12.44 1.52 -33 3 0 11.40 2.35 -33 3 0 12.99 2.18 33 3 0 12.02 2.03 33 3 0 11.30 1.67 33 3 0 13.85 2.16 33 3 0 12.48 2.49 -33 3 0 10.92 2.55 33 3 0 13.33 2.13 33 3 0 9.41 3.73 -33 3 0 7.96 2.87 35 -3 0 5.65 1.65 -35 -3 0 4.01 1.38 -35 -3 0 4.96 2.28 -35 -3 0 3.31 3.58 35 -3 0 4.74 1.60 35 -3 0 5.39 1.24 35 3 0 6.85 1.84 35 3 0 2.84 2.95 35 3 0 6.57 2.16 -35 3 0 6.16 1.86 35 3 0 5.14 1.31 -35 3 0 7.36 2.44 35 3 0 3.77 3.72 35 3 0 7.29 2.93 35 3 0 6.24 1.82 -37 -3 0 1.53 1.21 37 -3 0 2.06 1.04 37 -3 0 -0.35 1.94 37 -3 0 3.41 2.02 -37 -3 0 1.33 1.49 37 -3 0 -0.24 1.52 -37 -3 0 -1.10 2.56 37 -3 0 1.25 1.47 37 -3 0 2.60 1.41 37 3 0 2.62 1.51 37 3 0 0.86 1.53 -37 3 0 1.40 1.82 37 3 0 2.79 4.31 -37 3 0 0.75 2.31 -37 3 0 -0.63 2.03 37 3 0 2.51 1.72 -37 3 0 2.64 1.99 -37 3 0 2.13 2.12 37 3 0 3.20 1.31 37 3 0 -1.57 2.37 37 3 0 1.65 2.70 37 3 0 3.02 1.37 37 3 0 2.10 1.82 37 3 0 0.68 1.54 37 3 0 2.74 1.74 39 -3 0 3.08 1.62 -39 -3 0 3.49 1.79 39 -3 0 1.85 1.64 39 -3 0 0.94 1.91 -39 -3 0 4.88 2.97 39 -3 0 1.67 1.53 39 -3 0 1.67 1.14 39 -3 0 3.24 1.68 -39 -3 0 2.59 1.40 39 3 0 -3.18 4.42 39 3 0 3.06 2.36 39 3 0 2.72 1.43 -39 3 0 2.48 2.19 -39 3 0 -0.18 2.46 39 3 0 2.86 1.73 39 3 0 2.72 1.92 39 3 0 4.13 1.64 39 3 0 2.22 1.74 39 3 0 4.26 2.00 39 3 0 3.02 3.11 -39 3 0 0.92 2.06 -39 3 0 -2.80 2.09 39 3 0 1.34 1.65 39 3 0 3.68 1.59 -39 3 0 1.55 2.00 -41 -3 0 37.92 6.75 -41 -3 0 38.20 4.02 41 -3 0 39.32 4.42 -41 -3 0 48.84 4.45 41 -3 0 41.85 4.15 41 -3 0 40.84 3.74 41 -3 0 35.30 5.41 41 -3 0 40.98 4.26 41 -3 0 39.10 4.05 41 3 0 41.66 4.55 41 3 0 38.75 3.89 -41 3 0 40.47 4.97 41 3 0 41.60 4.49 41 3 0 41.69 7.59 41 3 0 40.05 4.69 -41 3 0 47.69 4.95 41 3 0 45.92 4.45 41 3 0 46.30 4.39 41 3 0 42.79 6.67 41 3 0 48.58 3.97 -41 3 0 36.16 4.91 -41 3 0 42.90 4.63 -41 3 0 36.55 6.43 41 3 0 44.63 4.38 41 3 0 40.45 6.28 -43 -3 0 28.14 3.41 -43 -3 0 23.51 5.69 43 -3 0 27.29 4.72 43 -3 0 29.23 4.36 -43 -3 0 29.88 3.62 -43 -3 0 25.40 5.18 43 3 0 32.32 3.92 43 3 0 22.99 4.51 43 3 0 25.02 3.94 43 3 0 36.57 5.23 43 3 0 26.51 5.10 -43 3 0 30.97 5.94 -43 3 0 28.75 5.39 -43 3 0 25.34 4.53 -43 3 0 32.74 4.39 45 -3 0 20.66 3.63 45 -3 0 26.08 3.16 -45 -3 0 30.18 3.63 -45 -3 0 32.09 4.64 45 -3 0 27.08 3.39 -45 -3 0 26.87 3.45 -45 -3 0 29.55 3.66 45 3 0 32.90 3.83 45 3 0 36.00 3.84 -45 3 0 26.63 4.01 45 3 0 36.77 3.94 45 3 0 36.27 4.02 45 3 0 27.68 3.47 45 3 0 33.85 3.58 45 3 0 35.80 5.85 45 3 0 30.36 4.30 -45 3 0 26.06 4.22 -45 3 0 29.70 3.96 -45 3 0 26.16 3.61 -47 -3 0 40.97 5.78 47 -3 0 43.29 4.53 47 -3 0 48.13 4.26 -47 -3 0 45.36 5.13 47 -3 0 42.37 4.90 -47 -3 0 41.83 4.62 -47 -3 0 52.40 5.00 -47 3 0 41.31 5.64 -47 3 0 41.55 5.37 47 3 0 56.24 5.28 47 3 0 49.74 4.80 47 3 0 51.10 5.07 47 3 0 47.36 4.97 47 3 0 52.04 4.65 -47 3 0 51.29 5.26 47 3 0 43.96 5.32 47 3 0 52.17 4.94 -47 3 0 51.21 5.20 -49 -3 0 3.74 2.83 -49 -3 0 3.35 1.89 49 -3 0 12.04 2.61 -49 -3 0 1.14 2.72 49 -3 0 11.63 2.96 49 3 0 5.27 2.12 49 3 0 7.16 2.50 49 3 0 2.93 2.75 49 3 0 9.53 3.24 49 3 0 7.44 2.19 -49 3 0 10.21 4.53 49 3 0 1.08 2.06 -49 3 0 11.16 2.69 49 3 0 6.89 2.21 -49 3 0 11.49 3.28 51 -3 0 14.92 2.60 -51 -3 0 12.82 2.81 51 -3 0 10.76 2.07 51 3 0 12.72 2.51 51 3 0 15.67 2.54 -51 3 0 13.93 2.86 51 3 0 12.40 2.90 -51 3 0 8.61 2.37 51 3 0 10.11 2.49 51 3 0 9.67 2.35 51 3 0 13.80 2.28 -53 -3 0 14.82 2.95 53 -3 0 17.84 2.78 53 -3 0 19.03 2.91 53 3 0 20.54 2.80 53 3 0 13.11 2.67 53 3 0 21.60 2.90 53 3 0 16.95 2.61 -53 3 0 21.59 3.10 53 3 0 19.51 2.73 55 -3 0 0.47 1.74 -55 -3 0 3.12 2.39 55 3 0 1.16 1.70 -55 3 0 5.93 1.90 55 3 0 -1.08 1.59 55 3 0 -0.85 1.73 55 3 0 1.70 2.11 0 -4 0 436.59 31.49 0 -4 0 452.79 30.69 0 -4 0 455.50 32.12 0 4 0 426.18 31.02 0 4 0 410.85 30.94 0 4 0 436.40 31.26 0 4 0 448.39 30.74 0 4 0 427.68 31.33 0 4 0 463.46 31.31 0 4 0 452.06 32.56 2 -4 0 119.43 9.35 -2 -4 0 95.67 9.18 2 -4 0 108.90 9.85 -2 -4 0 93.93 10.10 2 -4 0 118.20 10.11 2 -4 0 131.90 8.41 -2 -4 0 108.79 8.22 2 4 0 97.16 9.83 2 4 0 104.29 8.97 -2 4 0 124.40 8.65 2 4 0 90.11 8.52 2 4 0 111.68 8.83 -2 4 0 118.46 8.67 2 4 0 101.39 8.29 -2 4 0 125.90 9.10 2 4 0 100.37 8.99 -2 4 0 125.35 8.44 -2 4 0 122.81 9.09 -2 4 0 109.83 8.33 -2 4 0 130.22 9.14 -2 4 0 125.93 10.36 -4 -4 0 4.51 1.09 4 -4 0 3.23 1.41 -4 -4 0 0.79 2.07 4 -4 0 -0.48 3.21 4 -4 0 3.33 1.25 -4 -4 0 -0.19 2.84 4 -4 0 1.73 2.25 4 -4 0 0.04 2.26 -4 4 0 2.73 1.32 4 4 0 1.24 1.65 4 4 0 3.23 1.91 -4 4 0 0.10 2.19 -4 4 0 0.98 1.55 4 4 0 6.55 2.76 4 4 0 3.83 1.45 -4 4 0 3.16 1.67 4 4 0 1.70 2.23 -4 4 0 1.54 1.62 -4 4 0 4.06 1.78 -4 4 0 6.58 2.10 -4 4 0 2.83 1.33 4 4 0 4.49 1.35 4 4 0 2.72 1.74 -4 4 0 2.96 1.40 -6 -4 0 84.69 6.91 -6 -4 0 87.76 6.29 6 -4 0 83.66 8.03 -6 -4 0 80.51 6.67 6 -4 0 88.80 6.36 6 -4 0 92.14 8.65 -6 -4 0 75.36 7.46 6 -4 0 99.68 6.77 6 -4 0 93.37 7.76 -6 -4 0 84.15 8.36 6 4 0 86.93 8.08 -6 4 0 99.18 7.43 6 4 0 85.05 6.43 -6 4 0 93.74 6.72 6 4 0 81.80 6.84 6 4 0 70.05 6.89 -6 4 0 88.48 6.90 6 4 0 73.80 6.84 -6 4 0 92.84 6.55 6 4 0 79.98 6.47 -6 4 0 85.57 6.57 6 4 0 75.56 7.20 6 4 0 71.44 6.93 6 4 0 84.01 7.35 -6 4 0 93.67 7.30 -6 4 0 83.96 7.04 -6 4 0 96.62 8.51 6 4 0 77.73 8.34 -6 4 0 101.99 7.25 -6 4 0 94.65 6.70 8 -4 0 22.54 2.41 8 -4 0 26.93 3.02 8 -4 0 22.18 3.98 8 -4 0 17.91 2.27 8 -4 0 21.08 4.02 8 -4 0 24.50 5.06 8 -4 0 30.99 3.36 -8 4 0 21.50 2.78 -8 4 0 20.45 2.67 -8 4 0 25.45 3.62 -8 4 0 25.39 2.52 -8 4 0 22.92 4.24 -8 4 0 26.80 2.79 -8 4 0 24.39 2.76 8 4 0 33.32 3.86 -8 4 0 22.57 3.30 -8 4 0 20.58 3.00 -8 4 0 26.61 2.69 8 4 0 39.46 3.89 -10 -4 0 82.27 8.52 10 -4 0 96.07 7.20 -10 -4 0 93.80 6.90 10 -4 0 86.82 6.78 10 -4 0 94.71 9.04 -10 -4 0 100.21 8.93 -10 -4 0 99.99 7.87 -10 -4 0 101.19 7.59 10 -4 0 84.71 8.46 10 -4 0 80.94 6.82 10 -4 0 94.59 8.34 10 -4 0 81.15 6.76 -10 -4 0 93.73 6.85 10 4 0 99.86 7.54 -10 4 0 99.67 8.94 10 4 0 93.97 6.87 10 4 0 100.16 8.73 10 4 0 99.67 7.82 10 4 0 102.00 7.84 10 4 0 99.38 7.25 10 4 0 98.34 6.85 -10 4 0 87.71 7.13 -10 4 0 90.18 7.60 -10 4 0 81.01 7.05 10 4 0 98.74 6.99 -10 4 0 84.00 7.26 -10 4 0 81.22 6.97 -10 4 0 95.45 7.98 -10 4 0 91.79 7.15 -10 4 0 92.85 6.92 10 4 0 88.24 7.34 -10 4 0 94.33 7.01 10 4 0 93.19 6.94 10 4 0 96.79 9.03 10 4 0 94.78 7.05 10 4 0 90.65 6.99 12 -4 0 171.04 12.54 12 -4 0 174.22 12.60 12 -4 0 211.41 14.91 12 -4 0 196.41 13.91 -12 -4 0 152.37 14.26 12 -4 0 196.21 12.91 -12 -4 0 175.66 13.48 -12 -4 0 183.08 14.45 12 -4 0 179.90 14.22 12 -4 0 185.80 12.57 12 4 0 179.23 12.92 12 4 0 151.32 12.61 12 4 0 160.47 12.64 -12 4 0 191.61 13.00 12 4 0 161.20 12.72 12 4 0 173.74 13.54 -12 4 0 194.34 12.69 12 4 0 166.83 13.39 12 4 0 181.72 14.32 -12 4 0 189.85 13.38 -12 4 0 167.91 12.71 -12 4 0 181.16 12.99 12 4 0 150.30 12.49 -12 4 0 194.18 12.82 12 4 0 167.62 14.53 12 4 0 169.47 12.54 -12 4 0 179.26 12.89 -12 4 0 173.62 12.81 12 4 0 172.75 12.62 12 4 0 154.07 12.98 -12 4 0 193.58 12.77 12 4 0 173.94 13.38 12 4 0 172.43 12.69 -12 4 0 205.38 13.92 -12 4 0 205.18 14.80 14 -4 0 21.03 2.43 14 -4 0 17.19 1.89 14 -4 0 19.37 4.34 -14 -4 0 11.06 2.81 14 -4 0 15.17 1.78 14 -4 0 17.00 3.29 14 -4 0 15.63 1.89 14 -4 0 17.94 3.28 -14 -4 0 11.40 2.32 -14 -4 0 8.75 2.97 -14 -4 0 15.58 3.85 14 4 0 17.65 1.95 14 4 0 9.91 3.23 -14 4 0 18.13 2.24 -14 4 0 15.30 2.30 14 4 0 17.81 2.16 -14 4 0 17.19 2.05 -14 4 0 17.98 3.55 14 4 0 14.39 1.91 14 4 0 12.78 1.94 -14 4 0 16.40 2.18 -14 4 0 14.57 2.24 -14 4 0 16.55 2.49 -14 4 0 17.71 2.95 14 4 0 12.43 2.72 -14 4 0 20.34 2.26 14 4 0 15.94 2.03 -14 4 0 16.29 2.01 14 4 0 15.75 1.87 14 4 0 13.09 3.48 -14 4 0 22.13 2.58 14 4 0 10.86 2.41 14 4 0 15.90 2.25 14 4 0 11.23 2.29 -14 4 0 15.84 2.15 14 4 0 14.61 2.04 -16 -4 0 1.61 1.52 16 -4 0 2.67 2.98 16 -4 0 0.98 0.93 16 -4 0 1.19 1.93 -16 -4 0 -0.26 1.66 16 -4 0 1.57 2.21 16 -4 0 0.37 0.80 16 -4 0 1.76 1.39 16 -4 0 1.86 1.02 -16 -4 0 -1.43 1.69 16 4 0 0.95 1.57 16 4 0 2.36 0.99 16 4 0 -0.37 1.48 -16 4 0 -1.33 1.31 16 4 0 1.26 2.74 16 4 0 0.47 1.34 -16 4 0 -0.17 1.32 16 4 0 1.26 1.13 -16 4 0 0.19 0.95 -16 4 0 0.83 1.30 -16 4 0 -0.78 1.12 16 4 0 1.25 0.99 -16 4 0 0.78 1.05 -16 4 0 0.56 1.18 16 4 0 2.34 1.08 16 4 0 2.51 1.07 16 4 0 1.61 1.13 16 4 0 3.22 1.14 -16 4 0 1.25 2.12 -16 4 0 -1.12 1.25 16 4 0 2.77 1.20 16 4 0 4.47 2.10 -16 4 0 -0.25 1.28 -16 4 0 -0.67 1.39 16 4 0 1.83 1.23 -16 4 0 -0.50 1.40 16 4 0 0.82 1.99 18 -4 0 97.17 6.75 18 -4 0 83.16 6.40 -18 -4 0 73.92 7.86 18 -4 0 77.42 5.96 -18 -4 0 75.51 7.41 18 -4 0 83.19 7.44 18 -4 0 79.40 5.97 18 -4 0 91.94 7.22 18 -4 0 92.40 8.33 18 -4 0 81.58 6.06 18 4 0 68.48 6.09 18 4 0 76.85 10.21 -18 4 0 95.82 6.24 18 4 0 68.09 6.13 18 4 0 74.81 6.82 -18 4 0 81.36 6.37 18 4 0 73.88 6.11 18 4 0 77.00 6.06 18 4 0 99.93 6.70 -18 4 0 90.10 6.73 18 4 0 74.53 7.27 18 4 0 84.61 8.25 -18 4 0 88.15 6.47 18 4 0 82.70 6.02 18 4 0 75.17 6.34 18 4 0 71.64 7.11 -18 4 0 84.70 6.71 -18 4 0 78.45 6.38 18 4 0 75.40 6.07 18 4 0 84.38 6.05 -18 4 0 80.10 6.02 -18 4 0 85.89 6.60 18 4 0 73.63 6.56 -18 4 0 91.55 7.61 20 -4 0 39.87 5.91 -20 -4 0 38.53 4.87 -20 -4 0 36.90 5.20 -20 -4 0 36.34 3.60 20 -4 0 38.30 3.64 20 -4 0 39.70 3.58 20 -4 0 43.38 3.35 20 -4 0 40.88 3.75 20 -4 0 45.26 4.69 20 -4 0 42.55 4.73 20 -4 0 52.31 4.12 20 4 0 40.36 3.49 -20 4 0 45.53 3.88 20 4 0 36.81 3.50 20 4 0 39.15 3.38 20 4 0 37.73 3.41 20 4 0 39.69 4.14 -20 4 0 42.81 4.60 20 4 0 39.78 3.66 -20 4 0 48.39 5.06 20 4 0 39.84 3.70 20 4 0 36.81 4.71 20 4 0 36.83 3.29 20 4 0 36.10 4.55 20 4 0 43.77 5.69 20 4 0 38.91 5.42 20 4 0 35.96 3.41 -20 4 0 43.43 4.02 20 4 0 36.49 3.35 -20 4 0 39.90 3.61 -20 4 0 41.24 3.96 20 4 0 42.11 3.30 20 4 0 41.64 3.33 20 4 0 33.78 3.38 20 4 0 34.03 3.86 -20 4 0 37.51 3.70 -22 -4 0 22.64 4.39 22 -4 0 29.28 3.88 22 -4 0 31.85 4.28 -22 -4 0 26.54 4.45 -22 -4 0 20.21 3.76 22 -4 0 25.35 3.70 -22 -4 0 28.59 2.81 22 -4 0 33.50 4.49 22 -4 0 25.34 2.32 22 -4 0 26.46 2.52 22 4 0 25.07 4.48 22 4 0 27.81 3.32 22 4 0 24.31 2.58 -22 4 0 26.96 3.18 22 4 0 27.69 2.68 22 4 0 29.50 2.68 22 4 0 28.72 2.50 22 4 0 21.33 2.56 -22 4 0 28.50 3.11 22 4 0 25.15 2.76 -22 4 0 27.46 3.38 22 4 0 23.68 3.05 22 4 0 24.21 2.56 22 4 0 32.71 5.28 22 4 0 27.25 2.55 22 4 0 29.37 4.30 22 4 0 23.52 2.86 22 4 0 29.60 3.61 22 4 0 27.71 3.00 -22 4 0 23.96 4.02 -22 4 0 28.89 3.28 22 4 0 24.26 3.00 22 4 0 23.04 5.75 24 -4 0 6.32 2.02 -24 -4 0 4.38 2.42 -24 -4 0 -0.25 2.32 24 -4 0 4.39 1.05 -24 -4 0 3.06 1.30 24 -4 0 2.40 2.38 -24 -4 0 13.30 4.51 24 -4 0 4.92 1.24 24 -4 0 4.99 1.14 24 -4 0 5.51 0.99 24 4 0 5.14 2.13 24 4 0 7.17 1.65 -24 4 0 4.96 2.13 -24 4 0 3.90 1.49 24 4 0 6.57 1.48 24 4 0 8.19 1.87 24 4 0 4.36 1.25 24 4 0 5.12 1.73 -24 4 0 2.65 1.73 24 4 0 5.05 2.18 -24 4 0 5.64 1.92 24 4 0 4.45 1.47 24 4 0 7.40 1.30 24 4 0 6.67 1.13 24 4 0 4.07 1.66 24 4 0 5.90 1.35 24 4 0 3.91 2.27 -24 4 0 6.44 1.80 24 4 0 6.23 3.56 -26 -4 0 31.73 4.80 26 -4 0 26.06 3.92 26 -4 0 21.11 2.16 -26 -4 0 19.43 2.59 26 -4 0 20.43 2.03 26 -4 0 18.93 1.89 -26 -4 0 16.91 3.61 26 -4 0 21.94 2.36 -26 -4 0 13.30 4.02 26 -4 0 23.64 3.06 -26 4 0 25.42 3.23 26 4 0 23.61 3.03 26 4 0 18.70 2.41 26 4 0 22.38 2.56 26 4 0 22.09 2.09 26 4 0 13.24 3.71 -26 4 0 16.73 2.64 26 4 0 20.40 2.94 26 4 0 19.54 2.44 26 4 0 20.67 2.05 26 4 0 23.39 2.47 26 4 0 17.77 3.52 26 4 0 22.24 2.89 26 4 0 15.91 2.13 26 4 0 25.58 5.03 26 4 0 19.04 3.65 -26 4 0 15.40 3.25 -26 4 0 19.07 2.80 26 4 0 17.65 3.10 -26 4 0 19.74 2.67 26 4 0 22.28 2.21 -28 -4 0 0.15 2.02 28 -4 0 0.13 1.66 28 -4 0 0.72 1.19 28 -4 0 1.15 0.65 -28 -4 0 -1.90 2.68 28 -4 0 -0.27 1.83 28 -4 0 0.70 0.81 28 -4 0 1.61 0.95 -28 -4 0 0.41 0.65 28 4 0 1.06 0.89 28 4 0 -0.47 1.89 -28 4 0 -1.06 1.51 28 4 0 -1.62 1.30 28 4 0 1.45 1.36 28 4 0 1.78 0.97 28 4 0 1.63 2.28 28 4 0 1.02 1.31 28 4 0 -0.49 1.18 -28 4 0 0.63 1.36 28 4 0 1.42 3.21 -28 4 0 0.00 1.72 -28 4 0 0.21 1.58 -28 4 0 0.06 1.74 28 4 0 0.03 1.07 28 4 0 -0.14 1.97 28 4 0 1.68 1.39 30 -4 0 0.23 1.96 30 -4 0 1.80 1.25 30 -4 0 0.47 0.64 30 -4 0 0.73 1.72 -30 -4 0 -0.60 2.25 30 -4 0 0.25 0.78 30 -4 0 0.77 0.94 -30 -4 0 0.41 0.80 30 4 0 -1.20 1.27 30 4 0 -1.52 1.28 -30 4 0 2.75 1.94 30 4 0 0.07 1.31 30 4 0 0.39 1.32 -30 4 0 1.04 1.83 30 4 0 -0.64 1.36 30 4 0 1.48 1.58 30 4 0 -0.71 0.83 30 4 0 1.62 1.20 30 4 0 2.02 2.14 30 4 0 3.56 3.85 -30 4 0 1.55 1.83 30 4 0 -1.22 2.35 -30 4 0 1.95 1.48 30 4 0 0.59 0.95 -30 4 0 0.03 1.74 32 -4 0 26.10 3.89 32 -4 0 26.97 3.43 -32 -4 0 24.23 2.84 32 -4 0 23.89 2.26 -32 -4 0 28.02 5.33 32 -4 0 25.95 2.39 32 -4 0 26.95 2.64 32 4 0 30.39 3.60 -32 4 0 23.21 3.45 32 4 0 32.65 3.24 32 4 0 28.43 5.07 32 4 0 26.52 2.56 -32 4 0 30.36 3.75 32 4 0 29.04 6.09 32 4 0 27.74 3.84 -32 4 0 25.75 3.66 32 4 0 31.55 3.46 -32 4 0 26.32 4.70 32 4 0 24.24 4.61 32 4 0 29.93 3.24 32 4 0 25.17 2.47 -32 4 0 28.57 4.69 34 -4 0 2.82 0.96 34 -4 0 1.39 2.05 34 -4 0 3.86 1.86 34 -4 0 5.22 1.29 -34 -4 0 4.91 4.11 -34 -4 0 2.30 1.12 34 -4 0 2.52 1.43 34 4 0 3.06 1.59 34 4 0 2.80 3.78 34 4 0 3.51 1.19 -34 4 0 7.15 2.43 34 4 0 3.10 1.94 34 4 0 2.07 1.77 -34 4 0 1.79 2.73 -34 4 0 1.82 2.14 34 4 0 2.74 1.43 34 4 0 2.48 1.75 -34 4 0 0.91 2.13 34 4 0 1.11 1.62 34 4 0 -0.35 3.04 36 -4 0 8.53 2.67 36 -4 0 11.90 1.50 -36 -4 0 13.07 3.10 36 -4 0 12.68 1.77 -36 -4 0 6.57 3.79 36 -4 0 11.85 2.46 -36 -4 0 11.35 1.79 36 -4 0 10.65 2.09 36 4 0 13.12 2.24 36 4 0 10.66 3.56 -36 4 0 16.41 3.30 36 4 0 13.76 2.85 36 4 0 13.99 2.03 36 4 0 12.25 2.32 36 4 0 10.39 1.72 36 4 0 15.83 2.41 36 4 0 10.43 3.87 36 4 0 12.63 2.56 -36 4 0 13.10 4.13 -36 4 0 11.06 2.79 -36 4 0 8.56 2.66 36 4 0 14.77 2.44 36 4 0 10.23 5.88 -38 -4 0 29.84 5.89 38 -4 0 46.23 6.80 -38 -4 0 34.58 3.73 -38 -4 0 46.75 4.09 38 -4 0 39.71 4.43 38 -4 0 45.44 4.16 -38 -4 0 44.06 5.05 38 -4 0 45.79 3.70 -38 4 0 40.81 4.92 38 4 0 46.10 4.43 38 4 0 37.69 4.25 38 4 0 40.62 4.17 -38 4 0 50.85 8.44 38 4 0 42.15 4.26 -38 4 0 36.35 4.70 -38 4 0 40.85 5.16 38 4 0 41.09 4.71 38 4 0 30.41 5.74 38 4 0 42.36 3.75 38 4 0 40.99 3.94 38 4 0 51.97 6.80 -40 -4 0 103.76 12.86 40 -4 0 126.78 11.04 -40 -4 0 122.58 12.41 -40 -4 0 142.86 9.82 40 4 0 133.59 9.64 -40 4 0 129.96 11.05 40 4 0 110.12 12.69 -40 4 0 140.00 12.83 42 -4 0 15.34 2.56 -42 -4 0 17.38 2.47 -42 -4 0 17.59 3.62 42 -4 0 10.68 2.41 42 -4 0 15.52 2.18 -42 -4 0 17.39 2.70 -42 4 0 8.44 2.79 42 4 0 17.42 3.37 42 4 0 20.10 2.38 42 4 0 20.17 2.92 -42 4 0 17.08 3.66 42 4 0 18.53 2.50 42 4 0 18.93 2.93 42 4 0 18.71 2.81 42 4 0 18.22 5.42 42 4 0 16.33 2.90 -42 4 0 17.91 3.33 44 -4 0 37.99 3.51 -44 -4 0 33.43 4.17 -44 -4 0 23.71 3.50 -44 -4 0 40.70 5.23 -44 -4 0 37.50 3.99 44 -4 0 34.27 3.89 44 -4 0 27.30 3.86 44 4 0 24.39 3.53 44 4 0 35.88 4.00 44 4 0 33.44 3.57 -44 4 0 36.78 5.28 44 4 0 32.18 3.74 44 4 0 40.25 4.36 -44 4 0 27.57 3.98 -44 4 0 29.31 4.09 44 4 0 26.87 4.18 44 4 0 34.71 4.05 -46 -4 0 9.32 2.55 46 -4 0 9.64 2.20 46 -4 0 3.38 2.50 -46 -4 0 8.20 3.19 -46 -4 0 10.39 2.19 46 -4 0 9.80 1.92 -46 4 0 9.57 2.74 46 4 0 9.33 2.37 46 4 0 13.41 2.53 46 4 0 10.11 2.47 46 4 0 10.86 2.31 46 4 0 10.05 2.75 -46 4 0 4.52 3.39 46 4 0 9.18 2.98 -46 4 0 9.25 2.53 48 -4 0 5.75 1.75 48 -4 0 4.28 1.85 -48 -4 0 4.73 2.22 48 4 0 5.66 2.17 48 4 0 4.19 1.87 48 4 0 7.47 2.24 48 4 0 4.94 2.18 -48 4 0 8.17 2.51 48 4 0 6.03 2.09 -48 4 0 8.26 2.40 50 -4 0 16.46 2.13 50 -4 0 14.82 2.51 -50 -4 0 7.74 2.45 50 4 0 9.53 2.36 -50 4 0 16.98 3.01 50 4 0 12.19 2.53 50 4 0 9.01 2.37 -50 4 0 19.26 3.00 50 4 0 11.15 2.35 50 4 0 10.77 2.04 52 -4 0 6.41 2.08 -52 -4 0 4.04 3.40 52 -4 0 6.59 1.71 52 4 0 5.09 2.47 52 4 0 1.29 2.33 52 4 0 4.71 2.16 -52 4 0 6.82 3.59 -52 4 0 6.85 2.22 52 4 0 1.83 1.86 52 4 0 4.35 1.96 1 -5 0 3.73 2.95 -1 -5 0 10.62 1.78 -1 -5 0 8.26 2.86 -1 -5 0 3.90 2.89 1 -5 0 7.67 1.56 1 -5 0 10.19 1.82 -1 -5 0 9.17 1.64 -1 -5 0 8.18 3.85 1 -5 0 10.11 4.25 1 -5 0 6.47 2.63 1 5 0 6.63 3.12 1 5 0 3.90 2.00 -1 5 0 9.17 2.38 1 5 0 8.12 2.57 -1 5 0 6.75 2.14 1 5 0 8.40 2.01 1 5 0 8.06 2.10 1 5 0 8.36 2.31 1 5 0 5.64 1.58 1 5 0 5.79 1.58 -1 5 0 7.80 2.99 -1 5 0 6.47 1.94 -1 5 0 8.12 2.11 1 5 0 6.63 2.11 1 5 0 9.23 2.96 1 5 0 5.51 1.90 -1 5 0 9.83 2.46 -1 5 0 9.00 1.68 -1 5 0 7.72 1.72 -1 5 0 9.23 1.88 1 5 0 8.31 1.76 3 -5 0 15.17 2.85 3 -5 0 14.64 3.57 3 -5 0 13.25 3.22 3 -5 0 10.70 4.47 3 -5 0 15.38 1.91 3 -5 0 16.95 2.19 -3 -5 0 9.54 4.30 -3 -5 0 15.32 2.02 -3 -5 0 12.01 3.45 -3 -5 0 9.59 3.15 -3 -5 0 13.58 1.95 3 5 0 10.61 2.13 3 5 0 10.96 3.57 3 5 0 12.50 2.74 3 5 0 13.94 2.84 -3 5 0 13.75 2.32 3 5 0 15.30 2.79 -3 5 0 14.85 2.01 3 5 0 15.30 2.06 3 5 0 12.54 2.26 3 5 0 14.37 2.06 -3 5 0 16.11 2.58 3 5 0 11.13 1.86 -3 5 0 12.83 3.70 -3 5 0 14.72 2.86 3 5 0 13.56 2.21 3 5 0 11.73 1.90 -3 5 0 15.36 2.11 -3 5 0 14.70 2.82 -3 5 0 10.63 2.42 3 5 0 12.41 2.54 -3 5 0 12.20 2.18 -3 5 0 11.83 2.64 3 5 0 11.36 1.90 -3 5 0 15.67 2.88 5 -5 0 147.26 11.23 -5 -5 0 161.35 11.33 5 -5 0 152.27 13.32 5 -5 0 161.16 11.20 -5 -5 0 154.73 13.49 5 -5 0 168.91 11.53 -5 -5 0 153.60 11.23 5 -5 0 159.92 13.50 5 -5 0 159.52 12.70 -5 -5 0 148.82 12.52 -5 -5 0 146.32 13.43 5 -5 0 144.81 11.16 -5 5 0 166.18 11.38 -5 5 0 157.58 11.83 -5 5 0 165.32 11.48 5 5 0 156.68 11.93 5 5 0 146.88 11.29 5 5 0 146.73 11.37 -5 5 0 165.78 11.47 5 5 0 149.48 11.61 5 5 0 141.43 11.79 5 5 0 154.35 11.34 -5 5 0 167.70 11.53 -5 5 0 163.52 11.34 -5 5 0 167.00 13.77 -5 5 0 168.81 11.63 5 5 0 144.39 11.40 5 5 0 150.76 12.26 -5 5 0 167.39 12.33 5 5 0 157.23 12.32 5 5 0 146.89 11.38 -5 5 0 170.54 12.51 5 5 0 146.88 13.65 -5 5 0 155.73 11.51 5 5 0 161.15 11.29 5 5 0 145.92 11.24 7 -5 0 5.30 1.66 -7 -5 0 1.95 2.79 7 -5 0 3.70 2.54 7 -5 0 4.78 1.39 -7 -5 0 2.91 1.46 7 -5 0 2.91 1.27 7 -5 0 4.26 2.75 -7 -5 0 3.23 1.23 -7 -5 0 5.03 2.37 7 -5 0 3.29 1.32 -7 -5 0 3.33 2.38 7 -5 0 2.62 3.41 -7 5 0 4.09 1.58 -7 5 0 3.84 1.42 7 5 0 2.48 1.24 -7 5 0 3.64 1.96 -7 5 0 3.19 1.59 7 5 0 5.80 1.48 7 5 0 2.61 1.50 7 5 0 1.62 1.98 7 5 0 1.64 1.40 -7 5 0 3.32 1.52 7 5 0 1.35 1.40 7 5 0 2.19 2.28 -7 5 0 4.54 1.97 -7 5 0 5.29 2.76 -7 5 0 4.07 1.65 7 5 0 -0.06 2.02 -7 5 0 4.71 1.91 -7 5 0 2.99 1.59 7 5 0 2.44 1.39 -7 5 0 3.95 1.54 7 5 0 3.83 1.43 7 5 0 0.46 1.42 7 5 0 2.29 1.83 -9 -5 0 5.63 2.69 9 -5 0 13.95 2.31 9 -5 0 13.93 4.65 9 -5 0 18.49 2.33 -9 -5 0 9.43 3.01 -9 -5 0 10.92 1.61 9 -5 0 14.75 3.48 -9 -5 0 11.90 1.95 -9 -5 0 6.98 3.31 9 5 0 12.12 1.84 -9 5 0 13.35 2.23 -9 5 0 14.44 3.91 9 5 0 7.73 1.84 9 5 0 7.36 3.14 9 5 0 9.91 1.74 -9 5 0 15.19 2.10 9 5 0 8.85 2.81 9 5 0 12.59 1.93 9 5 0 10.49 2.55 -9 5 0 15.42 2.69 9 5 0 9.85 3.49 -9 5 0 14.72 2.48 -9 5 0 20.06 3.03 -9 5 0 14.75 1.84 -9 5 0 18.03 3.03 -9 5 0 14.66 2.76 9 5 0 13.70 1.96 9 5 0 10.27 1.96 -9 5 0 16.13 3.22 9 5 0 9.73 2.14 -9 5 0 13.70 2.26 -11 -5 0 13.14 3.51 11 -5 0 18.60 2.44 11 -5 0 16.90 1.90 -11 -5 0 14.97 2.12 11 -5 0 21.51 2.20 -11 -5 0 14.74 3.57 11 -5 0 16.25 3.57 -11 -5 0 17.42 4.61 11 -5 0 15.58 1.95 11 -5 0 17.43 3.78 -11 5 0 16.76 4.00 11 5 0 16.73 2.41 -11 5 0 15.98 2.38 11 5 0 13.69 1.93 -11 5 0 19.89 2.23 -11 5 0 19.52 2.40 11 5 0 14.68 1.99 -11 5 0 16.66 2.00 11 5 0 13.05 2.21 11 5 0 16.48 2.30 11 5 0 15.80 3.07 11 5 0 11.60 2.87 -11 5 0 17.24 2.89 11 5 0 12.77 3.82 -11 5 0 19.61 2.78 -11 5 0 17.25 3.18 11 5 0 9.68 3.50 11 5 0 14.17 2.22 11 5 0 13.66 2.73 13 -5 0 42.70 3.92 -13 -5 0 60.39 6.74 -13 -5 0 59.93 6.89 13 -5 0 44.75 3.97 13 -5 0 41.43 3.98 13 -5 0 45.04 6.23 13 -5 0 41.28 6.78 13 -5 0 45.66 4.49 13 -5 0 44.20 5.55 13 5 0 54.55 4.36 -13 5 0 47.52 4.47 -13 5 0 50.41 4.16 13 5 0 56.66 4.56 13 5 0 49.96 4.00 -13 5 0 47.57 4.61 -13 5 0 41.61 4.93 13 5 0 47.30 4.83 -13 5 0 38.22 6.43 13 5 0 53.66 6.84 -13 5 0 47.89 4.57 13 5 0 59.48 4.11 -13 5 0 41.21 4.41 13 5 0 57.30 4.35 -13 5 0 38.68 4.71 13 5 0 57.41 6.93 13 5 0 59.86 6.83 -13 5 0 52.26 6.68 -13 5 0 42.77 4.08 13 5 0 50.23 4.46 -13 5 0 48.25 4.29 13 5 0 55.56 4.42 13 5 0 61.55 4.98 13 5 0 53.85 4.41 -13 5 0 40.85 4.55 15 -5 0 3.62 1.26 -15 -5 0 5.87 2.83 15 -5 0 2.59 1.64 15 -5 0 5.94 2.90 15 -5 0 3.53 1.12 -15 -5 0 8.25 2.36 -15 -5 0 7.63 1.11 15 -5 0 4.05 3.46 -15 -5 0 7.94 2.84 15 -5 0 6.77 2.79 15 -5 0 3.93 1.23 15 5 0 7.19 1.63 15 5 0 7.45 1.55 -15 5 0 3.58 2.13 15 5 0 8.00 1.43 15 5 0 5.62 2.11 -15 5 0 3.74 1.68 -15 5 0 2.04 2.63 -15 5 0 5.45 1.80 -15 5 0 3.67 1.78 15 5 0 5.70 1.52 -15 5 0 4.00 1.56 15 5 0 7.94 1.41 -15 5 0 4.77 1.52 15 5 0 6.36 1.53 15 5 0 7.53 1.47 -15 5 0 5.22 1.41 15 5 0 4.48 2.90 -15 5 0 7.45 1.66 15 5 0 7.33 2.65 15 5 0 6.26 1.77 15 5 0 8.93 1.56 -15 5 0 2.81 1.89 15 5 0 7.52 2.08 -15 5 0 5.31 1.69 17 -5 0 39.62 4.70 -17 -5 0 37.74 6.09 17 -5 0 36.13 6.08 17 -5 0 33.09 3.73 17 -5 0 32.27 3.21 17 -5 0 34.00 5.52 -17 -5 0 49.22 6.57 -17 -5 0 35.22 5.05 17 -5 0 34.45 3.12 -17 -5 0 36.16 5.61 -17 -5 0 38.25 2.88 17 -5 0 29.41 3.05 17 5 0 34.92 5.93 -17 5 0 36.81 3.93 -17 5 0 37.24 3.82 17 5 0 35.84 3.41 17 5 0 37.21 3.32 17 5 0 31.71 3.58 17 5 0 34.12 3.26 17 5 0 33.91 3.46 -17 5 0 40.97 3.65 17 5 0 34.79 4.23 -17 5 0 35.98 4.89 17 5 0 33.23 5.74 17 5 0 34.01 4.03 17 5 0 34.13 3.38 -17 5 0 31.94 3.41 17 5 0 33.64 3.61 -17 5 0 27.57 3.56 17 5 0 37.82 3.42 -17 5 0 35.96 3.67 -17 5 0 35.41 3.97 17 5 0 33.86 3.34 -17 5 0 36.82 4.13 17 5 0 39.77 3.69 17 5 0 38.45 4.80 -17 5 0 38.58 3.41 17 5 0 36.33 3.15 19 -5 0 2.26 1.14 19 -5 0 2.71 1.18 19 -5 0 1.43 1.11 -19 -5 0 0.22 2.87 -19 -5 0 1.59 1.54 19 -5 0 0.72 1.77 19 -5 0 5.50 2.74 -19 -5 0 -0.74 1.81 19 -5 0 3.61 2.66 -19 -5 0 1.29 0.70 -19 -5 0 2.51 3.18 19 -5 0 0.89 0.93 19 -5 0 1.54 2.75 19 5 0 -0.58 1.66 -19 5 0 2.13 1.70 19 5 0 -0.32 2.76 19 5 0 2.32 3.31 19 5 0 -0.24 2.22 -19 5 0 2.77 1.63 -19 5 0 0.47 1.51 -19 5 0 1.76 1.09 19 5 0 2.11 1.21 19 5 0 1.49 1.14 19 5 0 -0.65 1.20 -19 5 0 1.17 1.41 19 5 0 -0.18 1.51 19 5 0 -0.30 1.05 19 5 0 0.32 1.68 19 5 0 -0.09 1.07 -19 5 0 0.80 1.94 19 5 0 1.65 1.46 19 5 0 1.03 2.31 -19 5 0 1.86 1.98 19 5 0 3.14 1.30 -19 5 0 -0.46 1.56 -19 5 0 2.72 1.65 21 -5 0 4.20 3.45 21 -5 0 1.90 1.07 -21 -5 0 5.73 3.12 21 -5 0 0.68 1.11 21 -5 0 1.20 1.81 -21 -5 0 2.53 2.82 21 -5 0 2.46 2.44 21 -5 0 0.23 0.93 -21 -5 0 9.40 4.08 21 -5 0 3.94 3.12 -21 -5 0 1.79 2.07 21 -5 0 0.69 1.08 -21 5 0 1.75 1.97 -21 5 0 1.84 1.17 21 5 0 5.57 1.34 21 5 0 3.69 1.29 -21 5 0 1.48 1.75 -21 5 0 2.03 1.81 21 5 0 3.26 1.29 21 5 0 3.51 1.92 21 5 0 8.22 3.81 21 5 0 7.27 1.48 21 5 0 4.16 2.01 21 5 0 5.25 1.33 -21 5 0 0.75 1.61 21 5 0 3.36 1.45 21 5 0 1.11 3.81 21 5 0 5.51 2.43 -21 5 0 -0.31 1.49 23 -5 0 5.98 1.36 -23 -5 0 7.66 2.71 -23 -5 0 13.11 2.26 23 -5 0 3.45 3.06 23 -5 0 6.02 1.34 23 -5 0 4.21 1.17 23 -5 0 4.30 2.24 23 -5 0 5.57 1.51 -23 -5 0 4.54 3.78 -23 -5 0 13.84 4.43 23 5 0 8.23 4.31 23 5 0 11.98 1.69 23 5 0 11.93 1.81 -23 5 0 5.71 1.94 23 5 0 6.64 1.69 23 5 0 11.37 1.71 -23 5 0 2.48 1.96 23 5 0 11.32 2.16 23 5 0 1.73 3.43 23 5 0 10.08 1.62 23 5 0 10.50 1.63 23 5 0 8.86 2.20 -23 5 0 4.62 2.14 23 5 0 5.59 2.80 23 5 0 11.19 1.56 23 5 0 9.60 2.31 -23 5 0 4.23 2.34 -23 5 0 6.78 1.90 25 -5 0 20.85 4.19 -25 -5 0 20.39 3.99 25 -5 0 24.42 2.33 25 -5 0 27.88 2.53 -25 -5 0 23.30 5.84 -25 -5 0 15.93 6.85 25 -5 0 27.59 2.72 -25 -5 0 22.49 5.25 25 -5 0 26.43 3.98 -25 -5 0 17.56 3.01 -25 5 0 27.70 3.42 25 5 0 21.53 2.69 25 5 0 23.87 2.57 25 5 0 19.51 3.11 25 5 0 21.83 4.47 -25 5 0 22.44 3.01 25 5 0 23.13 2.81 -25 5 0 29.71 3.98 25 5 0 21.37 2.44 25 5 0 21.44 3.47 25 5 0 19.44 5.40 25 5 0 26.20 2.88 25 5 0 25.40 3.42 -25 5 0 34.09 5.26 25 5 0 25.66 3.21 25 5 0 23.02 2.63 27 -5 0 23.52 2.64 -27 -5 0 20.37 3.27 27 -5 0 24.44 3.91 27 -5 0 23.33 2.88 -27 -5 0 17.86 4.26 -27 -5 0 26.32 6.98 27 -5 0 22.83 3.14 27 -5 0 22.55 5.14 -27 5 0 26.29 3.85 27 5 0 31.32 5.24 27 5 0 28.56 3.32 27 5 0 27.85 3.37 27 5 0 19.42 5.85 -27 5 0 21.69 4.68 -27 5 0 18.52 3.21 27 5 0 23.80 2.54 27 5 0 26.45 2.95 27 5 0 33.07 4.08 -27 5 0 22.67 3.11 -27 5 0 27.65 3.60 27 5 0 27.71 2.89 27 5 0 21.68 2.68 29 -5 0 4.50 1.06 29 -5 0 6.27 1.62 29 -5 0 4.71 1.22 29 -5 0 5.28 1.41 -29 -5 0 3.35 1.06 29 -5 0 1.73 2.47 29 -5 0 2.10 2.07 -29 -5 0 -1.73 8.68 -29 5 0 4.65 3.01 29 5 0 5.13 1.84 -29 5 0 2.43 2.28 29 5 0 4.10 1.28 -29 5 0 2.80 2.15 29 5 0 1.69 2.69 29 5 0 2.62 3.41 29 5 0 4.43 1.78 29 5 0 4.58 1.54 29 5 0 2.79 2.66 -29 5 0 2.90 2.04 29 5 0 5.82 8.96 29 5 0 4.26 2.08 29 5 0 4.01 1.32 -29 5 0 5.34 2.32 31 -5 0 14.72 2.72 -31 -5 0 15.62 3.03 -31 -5 0 9.67 3.93 -31 -5 0 18.11 7.50 31 -5 0 18.64 2.38 -31 -5 0 10.93 1.65 31 -5 0 14.62 1.77 31 -5 0 8.01 2.75 31 -5 0 13.11 1.65 31 -5 0 16.08 2.04 31 5 0 2.20 5.26 31 5 0 13.47 2.73 -31 5 0 15.23 3.03 -31 5 0 14.60 3.94 31 5 0 12.23 1.73 -31 5 0 13.74 2.59 31 5 0 13.03 2.44 31 5 0 13.41 2.40 31 5 0 9.66 2.19 -31 5 0 15.33 2.94 31 5 0 14.17 2.39 31 5 0 11.24 1.70 31 5 0 14.99 4.12 -31 5 0 15.73 3.31 31 5 0 10.78 1.97 33 -5 0 4.08 1.75 33 -5 0 2.54 0.91 -33 -5 0 2.55 2.37 -33 -5 0 2.68 1.17 -33 -5 0 6.85 3.61 33 -5 0 2.98 1.86 33 -5 0 0.87 2.44 33 -5 0 5.16 1.49 -33 -5 0 23.18 8.30 33 5 0 1.60 2.07 33 5 0 3.72 3.90 33 5 0 -0.03 1.69 -33 5 0 5.53 3.71 33 5 0 3.67 1.95 33 5 0 3.34 1.59 -33 5 0 2.11 2.31 -33 5 0 6.34 2.71 33 5 0 2.23 1.79 33 5 0 1.59 1.24 -33 5 0 1.76 2.29 33 5 0 0.78 1.19 35 -5 0 -1.36 1.87 35 -5 0 1.99 1.05 35 -5 0 1.18 1.38 -35 -5 0 0.77 1.20 -35 -5 0 1.21 2.35 35 -5 0 4.16 1.78 35 -5 0 -0.78 2.66 35 5 0 1.75 1.92 35 5 0 -1.32 3.88 -35 5 0 0.02 2.30 -35 5 0 0.91 2.31 35 5 0 0.96 1.92 35 5 0 1.07 1.81 35 5 0 0.42 2.11 35 5 0 2.16 1.90 35 5 0 -1.11 1.50 -35 5 0 3.28 2.84 -35 5 0 -0.64 3.72 35 5 0 0.75 1.26 37 -5 0 1.35 1.45 37 -5 0 4.51 1.80 37 -5 0 1.17 1.08 37 5 0 0.05 2.14 37 5 0 6.52 1.53 -37 5 0 -0.11 2.32 37 5 0 3.48 2.01 37 5 0 2.20 1.97 -37 5 0 2.47 2.46 37 5 0 1.64 1.64 -37 5 0 1.01 4.26 37 5 0 1.28 1.96 -39 -5 0 7.50 1.70 -39 -5 0 6.12 2.68 39 -5 0 7.70 1.71 -39 -5 0 6.11 1.88 39 -5 0 1.93 1.78 39 -5 0 4.94 1.91 39 5 0 5.82 2.17 39 5 0 7.11 2.22 39 5 0 5.33 2.46 -39 5 0 7.34 2.64 39 5 0 7.50 2.27 39 5 0 5.91 1.73 -39 5 0 5.93 2.63 -39 5 0 3.23 3.01 39 5 0 5.82 1.86 39 5 0 3.24 2.48 -41 -5 0 2.40 1.66 41 -5 0 7.31 2.08 -41 -5 0 3.00 3.02 41 -5 0 1.28 1.69 -41 -5 0 6.45 3.35 41 -5 0 8.68 1.79 41 5 0 5.56 2.18 41 5 0 4.11 2.01 -41 5 0 4.53 2.52 -41 5 0 4.68 3.34 41 5 0 4.49 1.80 41 5 0 3.61 2.08 41 5 0 5.52 2.06 41 5 0 5.15 2.61 41 5 0 -0.74 2.21 -41 5 0 5.37 2.43 43 -5 0 11.69 2.06 -43 -5 0 9.98 2.23 -43 -5 0 10.12 4.11 43 -5 0 14.10 3.13 43 -5 0 6.12 2.16 -43 5 0 10.96 3.34 43 5 0 12.87 3.37 43 5 0 13.27 3.80 -43 5 0 11.02 4.01 43 5 0 14.46 2.78 43 5 0 11.34 2.90 43 5 0 10.10 4.04 -43 5 0 10.94 4.31 45 -5 0 8.37 2.11 45 -5 0 4.20 1.64 -45 -5 0 4.79 1.95 -45 5 0 0.48 2.36 45 5 0 2.37 1.77 45 5 0 2.02 2.04 45 5 0 5.16 2.18 45 5 0 2.99 2.04 -45 5 0 6.43 2.36 47 -5 0 -0.66 1.40 -47 -5 0 -0.61 3.03 47 -5 0 -1.97 2.26 47 5 0 1.51 1.83 47 5 0 0.34 1.84 47 5 0 3.23 2.77 47 5 0 -2.94 2.80 -47 5 0 0.52 1.96 -47 5 0 5.69 2.45 49 -5 0 3.97 1.64 49 5 0 1.20 2.61 -49 5 0 4.00 2.46 -49 5 0 6.53 2.16 49 5 0 -3.23 2.11 0 -6 0 18.79 3.93 0 -6 0 21.54 2.48 0 -6 0 20.88 2.76 0 -6 0 18.81 2.29 0 -6 0 20.48 5.10 0 -6 0 22.69 4.95 0 -6 0 17.72 2.38 0 6 0 20.63 2.57 0 6 0 23.62 3.55 0 6 0 21.15 2.51 0 6 0 19.52 2.68 0 6 0 19.40 3.34 0 6 0 21.33 2.74 0 6 0 18.77 2.73 0 6 0 16.09 3.27 0 6 0 22.03 2.83 0 6 0 12.05 3.92 0 6 0 21.50 2.84 0 6 0 22.48 2.61 -2 -6 0 17.22 2.19 -2 -6 0 19.64 2.49 2 -6 0 16.69 2.28 -2 -6 0 20.17 2.36 -2 -6 0 16.20 4.41 -2 -6 0 17.99 4.12 2 -6 0 18.45 4.08 2 -6 0 16.82 2.53 2 -6 0 13.31 2.02 2 -6 0 16.13 4.04 2 -6 0 20.86 5.15 2 -6 0 17.15 2.27 -2 -6 0 17.80 2.29 -2 -6 0 19.23 5.12 -2 6 0 12.14 2.40 -2 6 0 13.89 2.82 -2 6 0 17.08 2.32 2 6 0 17.05 2.54 -2 6 0 13.82 2.96 -2 6 0 15.59 2.63 2 6 0 11.14 4.80 -2 6 0 16.33 2.26 2 6 0 19.03 2.62 -2 6 0 15.62 2.56 2 6 0 19.29 2.39 -2 6 0 16.42 2.48 -2 6 0 17.08 2.36 2 6 0 16.77 3.08 2 6 0 20.10 2.44 -2 6 0 13.27 4.59 2 6 0 20.04 2.63 2 6 0 27.31 3.09 2 6 0 18.72 2.37 2 6 0 16.45 2.94 -2 6 0 15.01 2.45 2 6 0 17.78 2.55 -2 6 0 18.54 3.25 2 6 0 14.00 2.92 4 -6 0 6.37 1.64 -4 -6 0 8.95 5.06 -4 -6 0 5.27 1.60 4 -6 0 3.50 3.06 4 -6 0 7.30 1.62 -4 -6 0 7.97 3.29 -4 -6 0 7.74 1.79 -4 -6 0 9.48 1.82 4 -6 0 7.25 1.94 -4 -6 0 10.58 4.36 4 -6 0 4.67 4.35 4 -6 0 5.28 3.63 4 -6 0 4.72 1.41 -4 6 0 6.46 2.70 4 6 0 6.05 1.81 4 6 0 6.41 1.80 4 6 0 6.51 1.92 -4 6 0 9.04 2.51 4 6 0 8.72 1.76 4 6 0 5.66 1.79 4 6 0 8.20 2.56 4 6 0 6.70 1.83 -4 6 0 5.75 1.75 4 6 0 8.15 2.51 -4 6 0 5.56 1.87 -4 6 0 7.25 1.99 4 6 0 5.91 5.12 -4 6 0 8.84 1.87 4 6 0 5.74 2.62 -4 6 0 5.15 2.11 4 6 0 2.03 2.64 4 6 0 10.32 1.79 4 6 0 5.50 1.62 -4 6 0 3.78 3.60 -4 6 0 8.70 1.71 -4 6 0 6.79 1.68 -4 6 0 7.22 2.28 4 6 0 4.51 1.83 -4 6 0 4.28 1.96 6 -6 0 29.73 3.08 6 -6 0 26.16 6.00 6 -6 0 29.20 3.55 -6 -6 0 41.95 6.74 -6 -6 0 27.56 3.23 6 -6 0 28.28 5.33 -6 -6 0 29.21 4.88 -6 -6 0 28.72 3.25 6 -6 0 28.94 5.07 6 -6 0 27.69 2.97 6 -6 0 24.69 2.74 -6 6 0 23.62 4.01 -6 6 0 29.53 3.31 6 6 0 33.62 3.04 -6 6 0 24.67 4.05 6 6 0 27.89 3.32 -6 6 0 27.17 3.31 -6 6 0 19.23 4.90 -6 6 0 26.87 3.01 6 6 0 26.83 3.80 -6 6 0 30.90 3.89 -6 6 0 27.84 4.03 6 6 0 29.53 3.28 6 6 0 31.28 4.57 6 6 0 25.55 3.05 6 6 0 29.35 3.38 6 6 0 28.16 3.32 6 6 0 25.88 3.13 -6 6 0 24.78 3.41 -6 6 0 25.82 3.10 6 6 0 26.18 4.13 -6 6 0 27.44 3.43 6 6 0 27.22 3.26 -6 6 0 31.02 3.45 8 -6 0 67.08 5.19 8 -6 0 62.80 7.43 8 -6 0 59.73 5.15 -8 -6 0 63.42 5.31 -8 -6 0 58.63 6.90 8 -6 0 67.24 5.65 -8 -6 0 75.64 8.69 8 -6 0 58.94 5.03 8 -6 0 67.43 8.61 8 -6 0 68.67 7.96 -8 6 0 66.30 5.68 -8 6 0 66.79 5.48 -8 6 0 66.09 5.32 8 6 0 62.40 5.31 -8 6 0 63.96 5.24 -8 6 0 78.66 7.16 -8 6 0 64.65 5.83 -8 6 0 66.24 6.39 -8 6 0 62.31 5.46 -8 6 0 69.33 5.47 -8 6 0 64.09 6.04 8 6 0 60.96 5.42 -8 6 0 61.60 11.40 -8 6 0 60.28 5.56 8 6 0 60.13 5.38 8 6 0 60.83 5.45 8 6 0 59.11 5.32 8 6 0 59.31 6.33 8 6 0 63.23 5.29 8 6 0 60.46 6.61 8 6 0 61.66 5.45 8 6 0 62.63 6.10 8 6 0 58.47 5.14 10 -6 0 37.84 3.76 10 -6 0 38.31 3.63 10 -6 0 53.74 9.01 -10 -6 0 49.87 7.49 10 -6 0 44.31 6.30 10 -6 0 44.48 4.34 10 -6 0 42.11 7.15 -10 -6 0 49.85 6.00 10 -6 0 40.62 3.81 -10 -6 0 44.19 3.90 10 6 0 42.14 4.99 10 6 0 42.09 3.98 10 6 0 40.81 4.10 10 6 0 42.93 5.51 -10 6 0 41.18 3.85 -10 6 0 41.75 4.09 10 6 0 42.77 3.80 10 6 0 38.20 4.70 10 6 0 41.03 4.08 -10 6 0 45.47 4.10 -10 6 0 35.02 4.85 -10 6 0 39.65 4.28 -10 6 0 44.10 4.17 10 6 0 38.34 4.06 -10 6 0 37.53 5.65 10 6 0 40.62 3.81 -10 6 0 38.91 3.85 10 6 0 42.53 4.01 -10 6 0 46.48 4.68 10 6 0 39.38 3.98 -10 6 0 38.86 4.67 -10 6 0 42.04 4.32 12 -6 0 0.28 1.35 12 -6 0 1.63 1.33 12 -6 0 0.87 1.69 -12 -6 0 3.19 4.23 -12 -6 0 4.12 3.07 12 -6 0 0.40 1.05 -12 -6 0 3.95 1.44 12 -6 0 0.96 3.99 12 -6 0 3.05 3.31 12 6 0 2.54 1.60 -12 6 0 2.49 1.69 12 6 0 3.52 1.62 12 6 0 2.83 1.40 12 6 0 2.70 2.18 12 6 0 2.64 1.62 12 6 0 4.15 1.53 -12 6 0 0.18 1.65 12 6 0 2.43 1.60 12 6 0 2.05 1.89 12 6 0 2.48 1.70 -12 6 0 2.59 2.00 -12 6 0 1.09 1.33 -12 6 0 1.03 1.70 -12 6 0 0.75 2.03 12 6 0 3.44 2.67 12 6 0 4.99 1.52 -12 6 0 -0.51 2.39 -12 6 0 2.75 2.09 -12 6 0 1.77 1.79 -12 6 0 2.74 1.57 -12 6 0 3.38 1.45 14 -6 0 5.39 1.52 14 -6 0 4.04 1.28 14 -6 0 2.97 1.86 -14 -6 0 3.46 3.14 -14 -6 0 10.48 5.00 14 -6 0 3.77 1.54 14 -6 0 -1.19 3.93 -14 -6 0 7.06 1.54 14 -6 0 8.41 3.56 -14 6 0 2.42 1.96 -14 6 0 4.20 1.40 -14 6 0 6.02 1.78 14 6 0 5.08 2.85 14 6 0 4.51 1.68 14 6 0 4.17 2.30 14 6 0 4.13 1.74 -14 6 0 6.17 2.31 -14 6 0 3.72 2.14 14 6 0 8.69 1.89 14 6 0 6.49 1.62 -14 6 0 4.36 1.61 14 6 0 5.74 1.79 -14 6 0 2.90 2.62 14 6 0 4.34 1.64 -14 6 0 6.30 2.31 -14 6 0 6.54 2.04 14 6 0 6.76 1.62 -14 6 0 3.94 2.06 -14 6 0 5.76 1.88 14 6 0 5.81 2.28 16 -6 0 48.86 4.07 16 -6 0 48.73 4.91 16 -6 0 47.01 7.52 -16 -6 0 69.78 8.98 16 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5.77 20 -6 0 -1.04 1.82 20 -6 0 1.79 1.37 20 -6 0 2.08 1.38 20 -6 0 1.93 1.19 -20 -6 0 -0.54 1.14 -20 6 0 0.97 1.93 -20 6 0 4.48 2.29 -20 6 0 1.12 2.02 20 6 0 1.16 1.47 -20 6 0 3.30 2.53 -20 6 0 4.12 2.43 20 6 0 0.18 2.35 20 6 0 1.55 1.40 20 6 0 -3.29 1.64 20 6 0 -0.28 2.29 -20 6 0 0.40 2.00 -20 6 0 0.19 1.62 20 6 0 3.61 5.27 20 6 0 -1.09 1.58 20 6 0 0.20 2.85 20 6 0 1.63 1.56 20 6 0 0.76 1.47 22 -6 0 10.56 1.80 22 -6 0 2.57 3.99 22 -6 0 9.39 1.53 -22 -6 0 7.59 1.58 22 -6 0 9.44 3.14 22 -6 0 11.18 1.82 22 -6 0 10.45 1.60 -22 -6 0 12.25 4.09 -22 -6 0 19.43 10.27 -22 6 0 4.55 3.11 22 6 0 9.41 1.82 22 6 0 7.24 1.94 -22 6 0 9.18 2.37 -22 6 0 9.80 2.86 -22 6 0 6.83 1.84 22 6 0 10.02 1.86 -22 6 0 9.54 2.54 -22 6 0 4.77 2.40 22 6 0 9.91 3.67 22 6 0 10.58 2.05 22 6 0 8.69 1.90 22 6 0 10.33 3.07 24 -6 0 25.75 2.82 24 -6 0 22.49 2.40 24 -6 0 14.53 4.31 24 -6 0 18.49 3.48 24 -6 0 24.57 2.65 -24 -6 0 20.29 2.34 -24 6 0 22.59 3.13 24 6 0 21.82 2.65 24 6 0 23.59 3.82 -24 6 0 20.94 4.54 24 6 0 13.14 5.90 -24 6 0 24.70 3.92 24 6 0 14.88 2.44 -24 6 0 23.17 3.32 24 6 0 17.66 3.47 24 6 0 15.35 2.31 24 6 0 18.90 2.52 24 6 0 18.49 3.60 -24 6 0 19.49 3.35 24 6 0 19.71 4.54 24 6 0 18.26 2.65 26 -6 0 5.39 3.27 26 -6 0 13.20 1.73 26 -6 0 10.59 2.97 26 -6 0 14.33 1.93 26 -6 0 16.32 2.17 -26 -6 0 36.25 8.43 26 6 0 13.77 2.12 -26 6 0 12.70 3.33 26 6 0 11.70 4.19 26 6 0 21.47 3.68 -26 6 0 9.53 2.54 26 6 0 13.07 1.94 -26 6 0 10.76 4.11 -26 6 0 12.62 2.87 26 6 0 12.36 2.00 26 6 0 11.13 2.99 -26 6 0 10.91 2.91 26 6 0 14.22 2.21 28 -6 0 6.72 1.39 28 -6 0 7.41 2.66 28 -6 0 10.40 1.87 28 -6 0 10.10 1.68 -28 -6 0 31.14 9.69 28 -6 0 -1.45 5.20 28 6 0 7.24 2.07 -28 6 0 -0.24 5.79 28 6 0 8.53 1.67 28 6 0 6.57 1.77 -28 6 0 7.58 2.98 -28 6 0 8.26 2.46 28 6 0 7.94 1.68 -28 6 0 7.50 2.77 28 6 0 7.12 1.80 -28 6 0 8.87 2.69 28 6 0 7.98 3.98 30 -6 0 0.63 1.68 30 -6 0 3.71 2.47 30 -6 0 -1.77 2.20 30 6 0 0.76 2.02 30 6 0 -1.15 1.46 30 6 0 2.24 2.33 30 6 0 1.24 2.04 -30 6 0 1.04 3.98 -30 6 0 -1.94 2.53 -30 6 0 0.19 2.11 32 -6 0 48.75 3.95 32 -6 0 47.22 5.02 32 -6 0 54.89 4.29 32 -6 0 48.88 3.81 -32 6 0 54.98 5.65 32 6 0 36.34 3.91 32 6 0 46.34 4.19 -32 6 0 58.81 6.18 32 6 0 46.81 4.63 32 6 0 39.83 3.98 -32 6 0 47.02 5.41 34 -6 0 9.36 1.52 34 -6 0 12.29 2.05 34 -6 0 8.61 1.40 34 -6 0 6.23 2.14 -34 6 0 13.47 3.14 34 6 0 9.13 2.30 34 6 0 6.74 1.85 -34 6 0 15.39 3.87 34 6 0 8.20 1.65 -34 6 0 11.73 2.86 36 -6 0 23.02 2.57 36 -6 0 14.45 1.83 36 -6 0 10.86 2.39 -36 6 0 23.66 4.21 36 6 0 14.65 2.63 36 6 0 10.69 1.96 36 6 0 15.11 2.23 -36 6 0 21.28 3.35 -36 6 0 17.78 3.28 38 -6 0 0.96 1.57 38 -6 0 -1.69 1.56 -38 6 0 1.78 2.53 38 6 0 -0.12 2.47 -38 6 0 5.22 3.52 38 6 0 -3.81 2.05 40 -6 0 -0.75 1.53 -40 6 0 1.32 2.22 -40 6 0 2.31 2.13 40 6 0 -4.89 1.52 42 -6 0 2.24 1.61 -42 6 0 4.22 2.25 -42 6 0 0.07 2.35 44 -6 0 13.75 2.28 -44 6 0 7.57 3.34 -44 6 0 6.74 2.70 46 -6 0 3.30 1.77 1 -7 0 6.51 4.43 -1 -7 0 7.30 1.73 1 -7 0 8.62 2.34 1 -7 0 9.05 1.81 -1 -7 0 5.76 4.30 1 -7 0 8.01 1.98 -1 -7 0 5.78 2.14 -1 -7 0 5.79 1.85 1 -7 0 3.87 2.11 1 -7 0 6.82 6.44 -1 -7 0 5.57 6.70 1 7 0 6.19 2.95 -1 7 0 6.27 2.17 -1 7 0 9.17 2.39 -1 7 0 7.00 2.99 1 7 0 6.68 2.16 1 7 0 8.17 1.93 1 7 0 11.51 2.24 -1 7 0 7.55 2.23 -1 7 0 11.72 2.10 1 7 0 9.01 2.05 1 7 0 7.82 2.27 -1 7 0 10.33 2.28 -1 7 0 6.49 1.89 -1 7 0 6.15 3.54 -1 7 0 7.51 2.77 1 7 0 6.32 2.32 1 7 0 9.59 3.10 1 7 0 5.80 2.15 -1 7 0 9.96 2.33 3 -7 0 -1.34 1.40 3 -7 0 -2.34 1.66 3 -7 0 -0.36 1.35 3 -7 0 -2.14 3.78 -3 -7 0 3.86 6.53 3 -7 0 -0.08 1.88 -3 -7 0 0.38 1.79 -3 -7 0 -0.05 1.59 -3 -7 0 -0.31 1.34 -3 -7 0 0.56 4.08 3 -7 0 -7.88 4.93 -3 7 0 -0.14 3.93 -3 7 0 1.82 1.86 -3 7 0 -1.95 2.27 -3 7 0 -1.02 1.98 3 7 0 1.96 1.61 3 7 0 0.19 2.04 3 7 0 -1.83 2.35 3 7 0 2.08 1.78 -3 7 0 1.14 1.56 3 7 0 1.50 1.94 -3 7 0 2.31 1.99 -3 7 0 -0.32 1.51 -3 7 0 1.01 1.88 3 7 0 0.47 2.02 3 7 0 -2.33 1.68 -3 7 0 -0.13 1.87 -3 7 0 -0.94 2.60 3 7 0 1.10 2.60 3 7 0 0.15 1.61 -3 7 0 1.65 2.53 3 7 0 1.10 1.87 5 -7 0 14.36 2.20 5 -7 0 14.13 6.26 -5 -7 0 17.81 2.72 -5 -7 0 16.16 2.37 5 -7 0 17.76 2.54 -5 -7 0 18.43 5.26 5 -7 0 19.75 2.54 5 -7 0 15.70 4.99 -5 -7 0 16.57 2.50 5 -7 0 22.43 3.07 -5 -7 0 18.47 6.54 5 7 0 15.17 2.46 5 7 0 18.01 2.83 -5 7 0 20.07 2.85 -5 7 0 18.85 5.25 5 7 0 14.79 2.48 -5 7 0 15.97 3.80 -5 7 0 16.28 2.75 5 7 0 15.84 2.83 5 7 0 12.74 2.62 -5 7 0 18.70 3.02 -5 7 0 20.59 3.98 -5 7 0 19.29 3.10 5 7 0 9.96 3.03 -5 7 0 22.34 3.39 5 7 0 16.07 2.69 -5 7 0 17.53 2.81 5 7 0 15.47 2.51 -5 7 0 19.96 2.55 5 7 0 19.07 3.06 -5 7 0 20.50 2.69 5 7 0 13.84 3.65 -7 -7 0 16.53 2.75 7 -7 0 21.28 4.92 7 -7 0 13.47 2.28 -7 -7 0 22.03 2.61 7 -7 0 15.81 2.55 -7 -7 0 30.15 6.95 -7 -7 0 20.24 2.76 7 -7 0 22.39 2.74 7 -7 0 15.39 2.99 -7 -7 0 23.90 5.61 7 -7 0 21.44 6.73 -7 7 0 20.65 3.20 -7 7 0 20.64 3.00 -7 7 0 18.55 3.03 -7 7 0 18.98 3.55 -7 7 0 16.08 3.78 7 7 0 20.51 2.89 -7 7 0 16.38 2.65 7 7 0 22.46 4.10 -7 7 0 18.19 3.00 7 7 0 19.59 2.90 -7 7 0 20.60 7.00 7 7 0 21.81 2.68 -7 7 0 19.95 2.70 7 7 0 25.37 3.16 -7 7 0 21.30 3.84 -7 7 0 18.70 2.97 7 7 0 18.90 3.92 7 7 0 22.67 2.94 7 7 0 27.76 3.15 7 7 0 22.71 3.22 -9 -7 0 10.12 4.10 9 -7 0 1.60 1.69 9 -7 0 3.79 1.41 9 -7 0 1.07 5.43 9 -7 0 2.37 2.15 9 -7 0 2.48 4.03 -9 -7 0 5.47 5.90 9 -7 0 1.24 1.58 -9 -7 0 2.46 1.76 -9 -7 0 1.96 1.52 -9 -7 0 1.92 1.82 9 7 0 0.05 2.28 -9 7 0 2.38 1.67 -9 7 0 4.71 3.86 9 7 0 2.36 1.87 -9 7 0 2.62 2.78 9 7 0 2.99 1.91 -9 7 0 2.23 1.87 -9 7 0 2.81 2.26 -9 7 0 1.72 2.65 -9 7 0 3.66 2.58 9 7 0 0.54 2.65 9 7 0 2.37 1.66 -9 7 0 2.55 1.61 -9 7 0 3.84 2.05 9 7 0 2.21 1.72 -9 7 0 1.14 2.10 -9 7 0 4.98 2.24 9 7 0 4.22 2.12 9 7 0 3.16 2.02 9 7 0 1.05 1.63 -11 -7 0 9.83 2.15 11 -7 0 12.45 2.11 11 -7 0 3.24 3.94 -11 -7 0 11.13 2.15 -11 -7 0 25.24 7.20 11 -7 0 8.58 1.85 -11 -7 0 11.25 2.08 11 -7 0 1.54 4.96 11 -7 0 8.26 2.49 11 -7 0 7.96 2.02 -11 -7 0 23.01 5.06 11 7 0 11.80 2.17 -11 7 0 7.08 2.26 11 7 0 10.94 2.24 11 7 0 12.62 3.40 -11 7 0 14.07 3.45 -11 7 0 0.09 3.90 -11 7 0 7.81 1.98 11 7 0 13.79 2.42 11 7 0 9.64 2.27 -11 7 0 9.90 2.62 -11 7 0 7.94 2.55 -11 7 0 9.65 2.45 11 7 0 14.12 3.48 -11 7 0 9.68 2.18 11 7 0 8.17 2.43 -11 7 0 7.55 2.96 -11 7 0 6.25 2.50 11 7 0 12.62 2.40 -11 7 0 10.32 3.18 11 7 0 11.42 2.05 13 -7 0 18.72 3.41 13 -7 0 22.66 2.77 -13 -7 0 20.73 2.83 13 -7 0 9.05 5.43 13 -7 0 21.07 3.21 -13 -7 0 22.52 3.14 -13 -7 0 22.37 2.72 13 -7 0 24.33 2.77 13 -7 0 14.95 4.91 13 -7 0 16.23 2.57 -13 -7 0 29.89 5.84 13 7 0 19.99 2.69 -13 7 0 30.26 5.19 -13 7 0 17.30 3.27 13 7 0 20.53 3.69 -13 7 0 21.68 2.90 13 7 0 21.89 4.71 -13 7 0 18.97 3.20 13 7 0 23.21 2.89 13 7 0 23.37 3.14 -13 7 0 22.07 2.79 13 7 0 22.70 3.02 13 7 0 21.84 3.15 -13 7 0 22.79 3.95 13 7 0 29.98 4.43 -13 7 0 21.19 3.12 -13 7 0 20.72 3.83 13 7 0 22.35 2.94 -13 7 0 20.20 3.76 13 7 0 19.90 2.83 -13 7 0 17.09 3.15 15 -7 0 2.10 1.42 -15 -7 0 2.81 1.65 -15 -7 0 15.94 4.81 15 -7 0 4.24 1.66 -15 -7 0 2.06 1.61 15 -7 0 -1.26 4.66 -15 -7 0 6.33 6.31 -15 -7 0 6.48 1.87 15 -7 0 -2.21 3.32 15 -7 0 4.48 1.67 15 -7 0 0.94 2.12 -15 7 0 1.02 2.34 -15 7 0 -0.11 2.54 15 7 0 5.78 3.06 15 7 0 3.55 1.85 15 7 0 6.59 1.86 -15 7 0 2.46 1.74 15 7 0 4.17 2.03 -15 7 0 3.73 2.40 15 7 0 5.94 2.00 15 7 0 4.88 1.97 15 7 0 7.05 2.19 -15 7 0 1.73 1.95 15 7 0 7.88 1.95 15 7 0 0.92 3.50 -15 7 0 4.07 2.91 -15 7 0 6.41 3.14 15 7 0 8.11 3.07 -15 7 0 -0.12 3.77 -15 7 0 1.64 2.26 17 -7 0 11.56 2.09 17 -7 0 7.88 3.63 -17 -7 0 6.95 2.11 17 -7 0 7.01 2.51 17 -7 0 9.42 1.78 17 -7 0 9.51 1.72 17 -7 0 12.20 2.07 -17 -7 0 4.84 1.79 -17 -7 0 8.89 1.94 17 7 0 7.46 2.31 -17 7 0 6.18 4.51 -17 7 0 12.65 2.12 17 7 0 2.90 3.64 17 7 0 4.32 3.17 -17 7 0 4.15 3.27 17 7 0 8.65 2.10 -17 7 0 8.10 2.30 17 7 0 5.56 2.01 -17 7 0 13.71 2.86 -17 7 0 10.55 2.64 17 7 0 13.19 2.39 17 7 0 6.25 1.92 17 7 0 5.29 1.94 17 7 0 6.75 2.21 -17 7 0 10.12 2.80 -17 7 0 10.89 3.47 17 7 0 9.71 3.14 -17 7 0 17.35 3.34 -19 -7 0 5.13 1.73 19 -7 0 11.72 2.03 19 -7 0 8.97 1.92 19 -7 0 8.01 1.67 19 -7 0 0.43 3.14 19 -7 0 7.71 2.61 19 -7 0 7.67 1.61 19 -7 0 0.58 4.43 -19 -7 0 8.58 1.97 19 7 0 4.73 2.25 -19 7 0 4.36 1.83 -19 7 0 14.99 3.31 19 7 0 13.27 3.53 19 7 0 9.04 4.04 -19 7 0 -6.04 4.75 -19 7 0 13.77 3.60 19 7 0 1.55 3.37 19 7 0 6.17 1.90 19 7 0 9.00 2.23 19 7 0 9.90 2.04 -19 7 0 7.74 2.48 -19 7 0 9.35 2.67 -19 7 0 4.91 2.69 19 7 0 9.04 2.14 -19 7 0 8.20 2.46 19 7 0 7.32 2.22 19 7 0 9.00 2.14 21 -7 0 3.46 4.34 21 -7 0 2.52 3.72 21 -7 0 0.20 1.73 21 -7 0 0.36 1.69 -21 7 0 -4.02 4.14 21 7 0 1.52 2.83 -21 7 0 2.41 3.93 -21 7 0 1.98 2.99 21 7 0 0.13 2.78 -21 7 0 -0.27 1.65 -21 7 0 1.44 3.16 21 7 0 0.26 1.70 -21 7 0 5.54 3.75 23 -7 0 28.42 3.12 23 -7 0 23.09 2.64 23 -7 0 28.86 2.97 23 7 0 18.71 2.62 -23 7 0 24.37 3.57 -23 7 0 25.27 3.84 23 7 0 26.51 3.28 23 7 0 20.80 2.85 -23 7 0 19.90 3.27 23 7 0 19.40 2.63 23 7 0 19.19 2.93 25 -7 0 42.38 5.85 -25 -7 0 69.41 9.62 25 -7 0 57.22 4.61 -25 -7 0 48.17 4.58 25 -7 0 61.75 4.79 25 -7 0 61.23 4.96 25 7 0 53.39 5.02 -25 7 0 59.92 6.15 -25 7 0 60.18 5.82 25 7 0 48.31 4.67 -25 7 0 60.53 5.68 25 7 0 53.18 4.88 25 7 0 56.07 5.05 25 7 0 52.10 4.78 -25 7 0 66.85 7.02 25 7 0 78.25 6.91 27 -7 0 12.16 2.98 27 -7 0 16.96 2.30 27 -7 0 18.92 2.27 27 -7 0 22.36 2.65 27 7 0 14.52 2.14 -27 7 0 18.55 3.14 27 7 0 29.80 4.35 -27 7 0 14.31 3.11 27 7 0 14.27 2.19 -27 7 0 14.85 3.31 -27 7 0 23.20 4.58 29 -7 0 7.62 2.58 29 -7 0 21.05 2.54 29 -7 0 14.50 1.79 29 -7 0 13.87 1.99 -29 7 0 19.77 3.04 -29 7 0 10.88 3.07 -29 7 0 16.05 4.35 29 7 0 8.28 1.79 29 7 0 9.63 1.91 -29 7 0 13.93 2.94 29 7 0 11.42 2.26 31 -7 0 0.26 1.72 31 -7 0 0.70 1.69 31 -7 0 0.61 1.81 31 -7 0 -2.26 1.79 -31 7 0 1.91 3.98 31 7 0 0.81 2.41 -31 7 0 -0.75 2.38 -31 7 0 -2.75 3.95 33 -7 0 0.15 1.06 33 -7 0 1.92 1.72 33 -7 0 1.34 1.22 -33 7 0 2.07 2.30 33 7 0 -2.37 1.68 -33 7 0 0.78 2.44 35 -7 0 21.77 2.61 35 -7 0 16.32 1.97 -35 7 0 17.09 3.24 -35 7 0 13.27 2.93 37 -7 0 -2.02 1.57 -37 7 0 0.18 2.31 -37 7 0 1.21 3.12 39 -7 0 1.33 2.35 -39 7 0 -0.26 3.62 0 -8 0 31.30 4.13 0 -8 0 43.35 4.38 0 8 0 48.67 5.13 0 8 0 45.61 4.42 0 8 0 43.13 4.77 0 8 0 45.77 7.57 0 8 0 34.68 4.91 0 8 0 49.62 4.82 0 8 0 43.62 4.84 -2 -8 0 191.41 14.44 2 -8 0 183.88 14.35 2 -8 0 164.76 14.17 -2 -8 0 196.29 14.27 -2 8 0 217.43 14.86 2 8 0 230.06 14.87 2 8 0 231.37 14.66 -2 8 0 184.54 14.37 -2 8 0 201.97 17.22 2 8 0 195.19 14.45 -2 8 0 167.50 14.60 2 8 0 211.27 14.64 -2 8 0 198.01 14.55 2 8 0 217.08 17.27 -2 8 0 171.72 14.55 -2 8 0 180.60 14.56 2 8 0 212.41 14.70 2 8 0 196.53 14.63 4 -8 0 1.89 2.64 4 -8 0 -0.22 1.46 4 -8 0 3.87 1.99 -4 -8 0 2.27 2.39 -4 -8 0 -0.40 1.86 4 -8 0 -3.75 6.37 -4 -8 0 1.07 1.60 -4 8 0 0.73 2.29 -4 8 0 6.00 3.45 4 8 0 3.45 2.08 -4 8 0 2.81 1.90 -4 8 0 2.36 2.13 -4 8 0 6.85 2.58 4 8 0 3.45 3.77 4 8 0 2.57 2.34 4 8 0 5.17 2.36 4 8 0 1.56 1.83 4 8 0 5.13 2.59 -4 8 0 1.59 2.13 -4 8 0 2.15 2.43 4 8 0 1.78 2.00 -6 -8 0 7.61 5.67 -6 -8 0 3.74 1.75 6 -8 0 -0.75 1.52 6 -8 0 1.19 1.88 -6 -8 0 4.13 2.07 6 -8 0 0.72 2.10 6 -8 0 -2.89 4.60 -6 -8 0 0.72 1.92 6 -8 0 -3.21 3.25 6 8 0 2.02 2.23 6 8 0 -0.54 2.24 6 8 0 5.49 2.54 6 8 0 5.00 2.18 -6 8 0 0.53 1.73 6 8 0 5.75 2.23 -6 8 0 -2.32 2.17 -6 8 0 -0.45 2.31 6 8 0 1.29 1.79 -6 8 0 1.31 2.23 6 8 0 4.96 3.11 -6 8 0 1.71 1.92 -6 8 0 4.54 3.37 -6 8 0 -1.31 3.09 -8 -8 0 8.87 2.20 8 -8 0 9.42 2.18 -8 -8 0 8.79 2.05 8 -8 0 7.99 2.13 8 -8 0 2.22 4.20 8 -8 0 6.42 2.42 8 -8 0 8.53 1.98 -8 -8 0 4.04 5.00 -8 -8 0 8.71 2.44 -8 8 0 6.80 2.70 8 8 0 8.61 2.48 8 8 0 8.44 2.18 -8 8 0 13.85 3.81 8 8 0 12.27 2.85 8 8 0 8.25 2.52 8 8 0 9.04 2.36 -8 8 0 12.58 2.60 -8 8 0 4.25 3.35 -8 8 0 5.85 2.67 8 8 0 11.39 3.60 -8 8 0 7.14 2.11 8 8 0 9.37 2.47 -8 8 0 6.53 2.39 -8 8 0 13.29 3.86 -10 -8 0 0.27 5.24 10 -8 0 9.45 1.93 -10 -8 0 10.26 2.29 10 -8 0 9.89 1.99 -10 -8 0 8.08 1.95 10 -8 0 7.88 2.60 -10 -8 0 7.22 2.09 10 -8 0 4.31 4.14 10 -8 0 9.17 2.15 10 -8 0 11.17 2.24 10 8 0 8.99 2.52 -10 8 0 16.54 3.74 10 8 0 7.10 2.67 -10 8 0 12.78 3.13 10 8 0 10.73 2.43 10 8 0 8.65 2.22 -10 8 0 7.09 2.72 10 8 0 8.73 2.40 -10 8 0 12.10 3.72 -10 8 0 7.73 2.71 10 8 0 10.70 3.37 -10 8 0 6.54 2.11 10 8 0 9.31 2.38 -10 8 0 7.28 2.52 -12 -8 0 11.02 2.45 12 -8 0 10.62 2.25 12 -8 0 10.82 2.20 -12 -8 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21.61 2.91 -38 2 4 27.61 3.83 38 2 -4 29.73 5.48 38 2 -4 24.56 4.03 38 2 -4 24.07 2.86 38 2 -4 20.62 3.18 38 2 -4 26.36 4.62 -38 2 4 27.72 4.54 -38 2 4 28.12 3.38 -38 2 4 27.76 4.79 -38 2 4 28.07 3.68 36 -2 -4 6.32 1.59 36 -2 -4 3.18 1.62 -36 -2 4 2.85 1.83 36 -2 -4 5.97 1.48 36 -2 -4 5.65 1.41 -36 -2 4 3.42 1.12 36 -2 -4 4.90 1.50 36 -2 -4 4.36 1.08 36 -2 -4 3.03 1.46 36 -2 -4 4.29 1.27 36 -2 -4 3.22 1.32 -36 -2 4 2.97 1.31 -36 -2 4 -0.04 1.98 36 -2 -4 4.97 1.41 -36 -2 4 3.02 1.29 -36 2 4 5.42 1.61 -36 2 4 3.04 1.84 36 2 -4 5.89 1.38 36 2 -4 2.92 1.40 -36 2 4 3.84 1.91 36 2 -4 2.28 2.17 36 2 -4 3.46 1.42 -36 2 4 4.36 1.67 36 2 -4 4.08 0.97 36 2 -4 4.53 1.48 36 2 -4 4.90 1.28 36 2 -4 4.80 3.00 -36 2 4 4.59 1.67 36 2 -4 1.74 1.90 -36 2 4 4.40 1.91 36 2 -4 3.38 1.10 36 2 -4 2.86 1.44 36 2 -4 3.67 1.70 -36 2 4 4.40 2.08 -36 2 4 3.37 1.85 -34 -2 4 32.09 2.57 34 -2 -4 25.64 2.44 -34 -2 4 32.38 5.71 34 -2 -4 27.14 2.80 34 -2 -4 23.46 3.33 -34 -2 4 30.69 3.53 34 -2 -4 25.04 2.87 -34 -2 4 30.00 4.73 34 -2 -4 23.24 2.67 34 -2 -4 24.82 3.04 34 -2 -4 25.24 2.76 34 -2 -4 22.23 2.76 -34 -2 4 32.11 2.92 -34 2 4 24.75 4.02 34 2 -4 28.64 2.85 34 2 -4 29.92 3.37 34 2 -4 28.53 4.82 34 2 -4 33.00 2.95 34 2 -4 34.51 2.99 -34 2 4 25.11 3.43 34 2 -4 31.35 2.59 34 2 -4 28.72 3.88 -34 2 4 22.52 3.20 -34 2 4 20.20 5.37 -34 2 4 24.84 3.17 -34 2 4 22.86 3.84 34 2 -4 31.91 2.65 -34 2 4 30.36 3.50 -34 2 4 26.29 3.07 34 2 -4 26.58 4.39 34 2 -4 31.61 2.96 34 2 -4 29.46 2.41 34 2 -4 27.86 2.72 32 -2 -4 41.36 3.89 32 -2 -4 43.97 3.90 -32 -2 4 54.46 4.14 32 -2 -4 43.29 4.23 -32 -2 4 51.36 6.12 32 -2 -4 44.25 3.75 32 -2 -4 46.22 4.68 -32 -2 4 53.36 6.75 32 -2 -4 42.84 4.04 32 -2 -4 42.11 4.09 32 -2 -4 43.08 3.89 -32 -2 4 52.80 4.07 32 -2 -4 44.95 4.06 32 2 -4 55.59 4.06 32 2 -4 50.43 5.73 32 2 -4 53.70 5.88 32 2 -4 50.36 3.72 32 2 -4 53.04 4.58 -32 2 4 41.63 4.48 -32 2 4 42.92 4.28 -32 2 4 43.74 4.49 32 2 -4 53.47 3.78 -32 2 4 42.48 5.20 -32 2 4 45.30 4.34 32 2 -4 56.79 3.88 32 2 -4 50.91 4.06 32 2 -4 54.96 4.22 -32 2 4 42.97 4.56 32 2 -4 52.18 4.12 32 2 -4 52.14 5.16 -30 -2 4 4.88 1.35 -30 -2 4 6.14 2.54 30 -2 -4 7.57 1.43 30 -2 -4 8.88 1.46 30 -2 -4 10.53 1.72 30 -2 -4 6.80 1.37 30 -2 -4 7.16 1.48 -30 -2 4 6.54 1.48 30 -2 -4 8.01 2.11 30 -2 -4 8.09 1.50 -30 -2 4 4.52 2.58 30 -2 -4 7.81 1.32 -30 -2 4 6.75 1.08 30 2 -4 6.67 1.34 30 2 -4 6.00 2.00 30 2 -4 7.39 2.33 30 2 -4 7.57 1.10 30 2 -4 10.04 2.92 -30 2 4 8.80 1.93 -30 2 4 6.58 1.64 -30 2 4 7.43 2.44 30 2 -4 6.29 1.99 -30 2 4 7.22 1.64 30 2 -4 5.78 2.68 -30 2 4 7.02 2.16 30 2 -4 6.87 1.15 30 2 -4 6.36 1.47 -30 2 4 6.61 1.89 -30 2 4 8.40 2.02 -30 2 4 9.24 1.73 30 2 -4 4.70 2.04 28 -2 -4 6.08 1.32 -28 -2 4 6.19 1.01 -28 -2 4 6.35 2.40 28 -2 -4 6.45 1.56 28 -2 -4 7.32 1.28 28 -2 -4 7.20 1.35 -28 -2 4 6.49 1.25 28 -2 -4 7.15 1.35 28 -2 -4 7.49 2.00 28 -2 -4 2.54 1.80 28 -2 -4 8.00 1.47 -28 -2 4 5.02 2.46 28 -2 -4 5.09 1.77 28 -2 -4 8.07 1.16 28 -2 -4 5.49 1.34 -28 2 4 3.90 1.36 -28 2 4 4.34 1.84 -28 2 4 4.28 2.13 28 2 -4 5.21 2.08 28 2 -4 7.55 1.50 28 2 -4 8.45 1.51 28 2 -4 4.51 1.27 -28 2 4 4.61 2.04 28 2 -4 2.88 1.80 28 2 -4 7.76 1.05 28 2 -4 6.77 1.26 -28 2 4 7.45 1.61 28 2 -4 7.01 2.01 28 2 -4 4.49 1.49 -28 2 4 3.61 1.74 28 2 -4 6.33 1.59 28 2 -4 6.35 1.40 28 2 -4 8.99 1.13 -28 2 4 4.97 1.55 -28 2 4 6.45 1.59 -28 2 4 7.70 1.88 28 2 -4 3.75 2.40 -26 -2 4 25.26 3.96 26 -2 -4 16.55 1.96 26 -2 -4 12.42 1.69 26 -2 -4 13.47 1.92 26 -2 -4 13.99 1.74 26 -2 -4 15.90 1.94 26 -2 -4 14.01 1.68 26 -2 -4 18.10 1.97 26 -2 -4 15.63 1.79 -26 -2 4 17.40 3.51 26 -2 -4 15.06 2.56 26 -2 -4 16.65 2.23 26 2 -4 21.66 2.39 -26 2 4 11.71 2.43 26 2 -4 24.55 2.61 -26 2 4 15.91 2.21 26 2 -4 21.13 2.24 -26 2 4 17.05 2.46 26 2 -4 23.50 3.73 26 2 -4 22.09 2.12 -26 2 4 12.96 2.39 -26 2 4 14.19 2.05 26 2 -4 19.51 2.99 -26 2 4 13.55 2.18 26 2 -4 20.35 2.10 -26 2 4 14.64 2.16 -26 2 4 11.45 2.76 26 2 -4 23.26 2.04 -26 2 4 12.10 2.48 24 -2 -4 336.05 22.72 -24 -2 4 319.95 23.98 -24 -2 4 324.35 22.47 24 -2 -4 339.97 23.09 24 -2 -4 337.39 22.57 -24 -2 4 315.48 24.45 24 -2 -4 315.73 22.48 24 -2 -4 360.78 22.36 24 -2 -4 318.56 22.58 24 -2 -4 312.68 22.39 24 -2 -4 320.66 22.45 24 2 -4 307.54 22.54 24 2 -4 303.75 22.49 -24 2 4 331.04 23.83 -24 2 4 334.65 22.86 24 2 -4 300.46 22.85 24 2 -4 299.94 23.54 24 2 -4 330.76 23.91 24 2 -4 332.17 22.42 -24 2 4 329.35 23.47 -24 2 4 324.26 22.64 -24 2 4 316.73 22.74 24 2 -4 320.37 22.32 24 2 -4 335.79 23.83 24 2 -4 330.00 23.26 24 2 -4 328.15 22.82 24 2 -4 315.96 22.51 -24 2 4 319.83 22.76 24 2 -4 274.37 22.58 -24 2 4 330.56 23.43 -22 -2 4 90.05 7.75 -22 -2 4 84.23 6.18 -22 -2 4 80.32 6.23 22 -2 -4 79.05 6.25 22 -2 -4 88.85 6.82 22 -2 -4 86.83 6.45 -22 -2 4 85.72 8.12 22 -2 -4 84.62 6.32 22 -2 -4 87.11 6.42 -22 2 4 87.62 6.62 -22 2 4 90.59 7.22 22 2 -4 79.57 6.11 22 2 -4 89.87 7.60 -22 2 4 85.10 7.08 22 2 -4 78.71 7.34 22 2 -4 89.46 6.59 -22 2 4 77.50 6.46 22 2 -4 80.35 6.64 22 2 -4 88.02 7.00 22 2 -4 90.95 7.63 22 2 -4 79.18 6.22 -22 2 4 83.35 6.52 -22 2 4 84.73 6.37 -22 2 4 82.30 6.53 -22 2 4 88.96 7.50 22 2 -4 77.37 6.42 -20 -2 4 214.05 15.51 20 -2 -4 240.44 15.85 -20 -2 4 207.50 15.54 -20 -2 4 213.79 16.75 20 -2 -4 228.59 15.61 20 -2 -4 218.25 15.53 20 -2 -4 246.60 16.38 20 -2 -4 234.16 15.65 -20 -2 4 216.82 17.16 20 -2 -4 216.75 15.50 20 -2 -4 234.10 15.93 20 -2 -4 218.99 15.45 -20 2 4 218.67 15.45 -20 2 4 213.07 15.79 -20 2 4 238.61 16.42 20 2 -4 225.85 16.46 20 2 -4 199.43 15.93 20 2 -4 204.42 15.58 20 2 -4 210.16 15.43 -20 2 4 229.07 15.66 20 2 -4 217.37 15.80 20 2 -4 199.14 15.60 -20 2 4 243.55 16.01 20 2 -4 196.73 16.56 -20 2 4 243.06 16.67 -20 2 4 239.59 16.36 -20 2 4 237.65 15.83 20 2 -4 214.18 16.64 -18 -2 4 25.90 2.79 18 -2 -4 32.34 2.72 18 -2 -4 30.76 2.44 -18 -2 4 27.89 3.96 18 -2 -4 35.12 3.19 18 -2 -4 31.83 2.55 18 -2 -4 33.03 2.49 -18 -2 4 25.76 2.29 -18 -2 4 25.23 3.48 18 -2 -4 31.83 2.51 18 -2 -4 34.08 2.91 -18 -2 4 24.51 2.33 -18 2 4 31.41 3.37 18 2 -4 27.02 3.52 18 2 -4 24.11 2.70 -18 2 4 29.88 3.29 -18 2 4 30.03 3.26 -18 2 4 30.39 2.75 18 2 -4 26.76 3.11 18 2 -4 24.28 2.84 -18 2 4 28.30 2.54 18 2 -4 28.25 3.52 18 2 -4 26.28 2.72 -18 2 4 30.82 2.43 18 2 -4 24.53 3.47 -16 -2 4 14.68 3.31 -16 -2 4 15.41 1.83 16 -2 -4 14.67 2.25 16 -2 -4 13.03 1.73 16 -2 -4 13.04 1.48 16 -2 -4 12.96 1.55 -16 -2 4 15.25 2.47 16 -2 -4 10.75 1.42 16 -2 -4 13.16 1.88 -16 -2 4 14.24 1.34 16 2 -4 12.51 2.07 16 2 -4 14.26 2.55 -16 2 4 14.04 2.20 16 2 -4 11.85 1.87 16 2 -4 12.41 1.79 16 2 -4 13.52 1.72 -16 2 4 12.20 1.99 16 2 -4 13.34 2.26 16 2 -4 16.45 2.65 -16 2 4 10.89 1.46 -16 2 4 13.30 1.72 -16 2 4 10.80 1.92 -14 -2 4 2808.47 190.81 14 -2 -4 2708.20 190.00 -14 -2 4 2792.88 191.07 14 -2 -4 2708.34 190.10 14 -2 -4 2790.12 190.45 14 -2 -4 2560.92 190.18 14 -2 -4 2814.85 190.47 -14 -2 4 2840.04 190.18 14 2 -4 2753.03 190.43 -14 2 4 2671.36 190.57 -14 2 4 2931.16 190.20 14 2 -4 2854.41 190.77 14 2 -4 2879.01 190.17 -14 2 4 2619.92 190.00 -14 2 4 2719.98 190.38 14 2 -4 2977.57 190.93 -14 2 4 2738.32 190.52 14 2 -4 2816.03 191.09 -14 2 4 2602.27 190.14 14 2 -4 2585.17 190.18 14 2 -4 2919.67 190.54 -14 2 4 2851.46 190.65 12 -2 -4 283.71 20.99 -12 -2 4 328.65 21.38 12 -2 -4 275.52 20.56 12 -2 -4 266.89 20.67 -12 -2 4 332.28 20.55 -12 -2 4 335.10 20.59 12 -2 -4 273.78 21.03 -12 -2 4 333.52 21.70 -12 2 4 268.56 20.58 12 2 -4 301.24 21.00 -12 2 4 271.39 21.07 -12 2 4 274.17 20.98 12 2 -4 333.80 21.51 12 2 -4 313.78 21.67 -12 2 4 294.50 20.75 -12 2 4 284.07 20.84 12 2 -4 319.42 21.08 -12 2 4 259.06 20.68 12 2 -4 289.27 20.80 10 -2 -4 473.53 31.37 10 -2 -4 465.41 31.21 -10 -2 4 422.17 30.92 10 -2 -4 481.80 30.97 -10 -2 4 403.87 31.70 10 -2 -4 492.03 31.59 10 -2 -4 463.79 31.13 -10 -2 4 412.78 31.04 -10 2 4 452.55 31.02 -10 2 4 490.49 31.22 -10 2 4 499.32 31.21 10 2 -4 422.38 31.66 -10 2 4 490.98 31.33 10 2 -4 401.30 31.32 10 2 -4 389.50 31.28 -10 2 4 460.57 31.10 -10 2 4 476.24 31.52 10 2 -4 393.35 31.81 10 2 -4 420.37 31.04 8 -2 -4 403.96 30.69 8 -2 -4 384.71 30.40 8 -2 -4 407.49 30.25 -8 -2 4 508.27 30.91 8 -2 -4 411.55 30.83 8 -2 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4 155.35 10.59 4 2 -4 143.77 10.89 -2 -2 4 307.42 21.12 -2 -2 4 302.18 20.98 2 -2 -4 299.14 20.56 -2 -2 4 302.10 21.71 -2 -2 4 297.72 20.72 2 -2 -4 302.21 21.32 2 -2 -4 299.58 20.94 2 -2 -4 302.76 21.09 2 2 -4 296.07 21.57 2 2 -4 291.09 21.02 2 2 -4 293.06 20.79 2 2 -4 298.11 21.59 2 2 -4 280.74 20.98 -2 2 4 282.10 20.72 -2 2 4 296.73 20.71 2 2 -4 288.88 21.18 -2 2 4 319.02 20.91 -2 2 4 301.96 20.90 2 2 -4 262.68 20.78 -2 2 4 316.60 21.01 -2 2 4 310.84 21.05 0 -2 4 1102.19 75.20 0 -2 -4 1048.85 75.08 0 -2 -4 1038.05 75.34 0 -2 4 1142.44 74.84 0 -2 -4 1039.77 74.60 0 -2 4 1147.97 75.78 0 -2 -4 1061.74 75.13 0 -2 4 1124.99 75.23 0 -2 4 1132.55 75.05 0 2 -4 1117.76 75.10 0 2 4 1054.65 75.04 0 2 -4 1124.54 75.66 0 2 -4 1128.34 75.26 0 2 4 1017.09 74.74 0 2 -4 1097.19 75.92 0 2 4 1065.25 75.39 0 2 4 1110.93 75.04 0 2 -4 1114.01 74.94 0 2 -4 1178.14 75.65 0 2 4 994.63 74.78 0 2 4 1071.72 74.96 0 2 -4 1012.18 74.86 2 -2 4 375.07 27.35 2 -2 4 385.97 26.69 2 -2 4 384.84 27.02 -2 -2 -4 397.77 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3.18 24 2 -10 25.06 2.38 24 2 -10 23.74 2.31 -24 2 10 25.35 3.03 -24 2 10 26.92 2.88 -24 2 10 30.12 4.41 -24 2 10 27.55 3.44 24 2 -10 22.07 3.01 24 2 -10 26.54 3.55 24 2 -10 19.16 3.95 24 2 -10 23.57 4.01 22 -2 -10 56.82 5.27 22 -2 -10 57.34 4.91 -22 -2 10 70.15 6.66 22 -2 -10 47.64 5.43 22 -2 -10 56.30 4.97 -22 -2 10 74.77 5.33 22 -2 -10 55.50 4.77 22 -2 -10 52.62 4.91 22 -2 -10 60.24 4.82 22 -2 -10 56.04 5.35 -22 -2 10 76.22 8.61 -22 -2 10 74.01 4.73 -22 -2 10 73.43 5.46 -22 2 10 52.20 5.27 22 2 -10 71.49 5.14 22 2 -10 74.45 4.78 -22 2 10 52.51 5.78 22 2 -10 73.55 5.52 -22 2 10 53.79 5.03 22 2 -10 71.37 5.04 22 2 -10 69.99 6.92 22 2 -10 71.18 5.93 -22 2 10 48.14 5.13 22 2 -10 74.99 5.22 22 2 -10 75.87 4.95 -22 2 10 53.49 5.70 -22 2 10 50.98 5.05 22 2 -10 72.43 4.74 22 2 -10 72.28 6.63 -22 2 10 54.53 6.24 22 2 -10 70.40 5.82 20 -2 -10 100.81 8.15 -20 -2 10 113.81 10.11 20 -2 -10 92.06 8.01 20 -2 -10 106.32 8.65 -20 -2 10 123.51 9.78 -20 -2 10 120.08 7.93 -20 -2 10 122.17 8.54 20 -2 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-10 14.39 1.87 -34 4 10 11.90 4.95 34 4 -10 15.52 3.03 34 4 -10 12.54 2.00 34 4 -10 12.74 2.36 34 4 -10 9.94 4.60 -34 4 10 9.95 2.87 -34 4 10 10.74 2.65 -32 -4 10 96.18 7.47 32 -4 -10 88.20 6.93 32 -4 -10 88.89 7.89 -32 -4 10 93.40 7.19 32 -4 -10 90.34 7.13 32 -4 -10 91.64 7.04 -32 -4 10 86.99 9.22 32 -4 -10 93.69 7.38 -32 -4 10 81.98 9.97 32 4 -10 88.32 6.94 32 4 -10 93.33 9.19 32 4 -10 92.27 7.26 -32 4 10 83.41 7.29 32 4 -10 83.97 8.31 32 4 -10 95.72 7.21 -32 4 10 84.61 7.91 -32 4 10 88.14 7.74 32 4 -10 77.51 7.70 32 4 -10 94.12 7.28 32 4 -10 99.28 10.62 32 4 -10 97.72 6.77 30 -4 -10 97.07 7.48 30 -4 -10 84.53 6.80 30 -4 -10 86.73 6.72 30 -4 -10 79.48 6.61 -30 -4 10 93.50 7.23 -30 -4 10 88.86 7.41 30 -4 -10 86.67 7.56 -30 -4 10 84.24 9.19 -30 -4 10 90.25 6.49 30 -4 -10 88.98 7.07 -30 4 10 86.31 7.38 30 4 -10 87.18 6.98 30 4 -10 96.97 10.06 30 4 -10 98.24 8.85 -30 4 10 80.79 7.50 30 4 -10 81.19 7.51 30 4 -10 81.37 8.17 30 4 -10 88.63 6.83 -30 4 10 80.03 7.03 -30 4 10 77.17 8.81 30 4 -10 89.81 6.52 30 4 -10 87.85 7.08 -30 4 10 88.54 8.61 -28 -4 10 1.43 2.21 -28 -4 10 1.81 1.52 -28 -4 10 2.09 1.76 28 -4 -10 1.33 1.34 28 -4 -10 0.41 1.78 28 -4 -10 2.93 1.44 28 -4 -10 1.62 1.35 28 -4 -10 2.11 1.38 28 -4 -10 0.66 1.44 28 -4 -10 -1.52 1.09 -28 -4 10 4.00 1.05 -28 4 10 1.39 1.92 28 4 -10 4.10 1.75 -28 4 10 3.64 1.68 28 4 -10 5.73 4.21 28 4 -10 1.98 1.60 -28 4 10 1.21 2.10 28 4 -10 2.87 1.17 28 4 -10 3.28 1.17 -28 4 10 2.45 1.88 28 4 -10 2.25 1.41 28 4 -10 0.53 1.68 28 4 -10 2.91 1.45 28 4 -10 2.62 2.05 28 4 -10 3.40 2.43 28 4 -10 2.76 1.15 -28 4 10 0.76 1.93 28 4 -10 0.07 3.39 -26 -4 10 87.92 10.42 26 -4 -10 88.88 7.46 26 -4 -10 106.82 7.57 26 -4 -10 97.74 7.71 -26 -4 10 98.31 7.20 -26 -4 10 97.97 7.31 -26 -4 10 101.68 8.14 26 -4 -10 104.47 8.27 26 -4 -10 98.15 7.59 26 -4 -10 102.60 7.57 26 -4 -10 104.64 7.55 26 -4 -10 104.58 7.62 -26 -4 10 99.47 7.95 26 -4 -10 96.69 7.69 -26 -4 10 99.80 9.59 -26 4 10 98.30 7.71 -26 4 10 101.82 7.95 26 4 -10 99.45 10.27 26 4 -10 99.60 7.55 26 4 -10 96.13 10.93 -26 4 10 103.70 8.21 26 4 -10 93.14 8.33 26 4 -10 117.26 9.56 26 4 -10 108.74 7.38 -26 4 10 84.42 8.06 -26 4 10 99.88 9.11 26 4 -10 102.19 7.59 -26 4 10 105.82 8.16 26 4 -10 101.13 7.74 -26 4 10 92.76 8.17 26 4 -10 106.44 7.38 26 4 -10 95.49 8.84 26 4 -10 102.29 7.74 24 -4 -10 5.33 1.50 -24 -4 10 4.62 1.12 24 -4 -10 4.28 2.18 24 -4 -10 6.47 2.84 24 -4 -10 6.30 1.60 -24 -4 10 6.69 2.04 -24 -4 10 3.78 2.41 24 -4 -10 4.34 1.40 -24 -4 10 -1.62 2.63 24 -4 -10 5.81 1.54 24 -4 -10 3.48 2.73 -24 -4 10 5.72 1.00 24 -4 -10 6.39 1.38 -24 -4 10 4.19 1.66 24 -4 -10 7.14 1.62 24 4 -10 5.98 1.51 -24 4 10 6.17 2.37 24 4 -10 6.18 1.85 24 4 -10 4.71 1.27 24 4 -10 4.27 1.42 24 4 -10 5.53 2.94 24 4 -10 7.52 2.32 24 4 -10 4.82 2.06 24 4 -10 5.62 1.24 24 4 -10 3.58 3.40 -24 4 10 4.39 1.61 24 4 -10 6.68 1.69 -24 4 10 5.83 1.83 -24 4 10 6.75 1.59 -24 4 10 8.30 2.11 24 4 -10 5.73 3.58 -24 4 10 3.90 2.03 24 4 -10 7.03 1.31 -24 4 10 6.20 2.11 -22 -4 10 17.89 1.79 -22 -4 10 15.96 1.82 22 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3.68 20 4 -10 25.80 4.16 20 4 -10 29.87 2.72 -20 4 10 28.15 2.82 20 4 -10 26.16 3.16 20 4 -10 21.90 4.64 20 4 -10 29.19 2.60 20 4 -10 24.99 4.05 -20 4 10 25.62 3.31 20 4 -10 23.33 2.63 -20 4 10 23.77 3.19 -20 4 10 25.77 4.06 -20 4 10 28.68 3.13 20 4 -10 26.52 2.53 -20 4 10 27.23 3.16 20 4 -10 26.38 2.82 -20 4 10 27.96 2.95 20 4 -10 23.35 5.00 20 4 -10 25.74 3.09 -20 4 10 25.40 3.15 -20 4 10 31.57 2.93 18 -4 -10 54.61 4.60 18 -4 -10 52.10 4.98 18 -4 -10 64.09 5.84 18 -4 -10 59.01 4.47 -18 -4 10 52.40 6.04 -18 -4 10 56.69 6.75 -18 -4 10 52.52 4.93 18 -4 -10 57.84 5.82 18 -4 -10 51.18 4.60 -18 -4 10 56.55 7.08 -18 -4 10 51.75 4.32 18 -4 -10 61.11 4.78 -18 -4 10 59.56 5.03 18 -4 -10 56.43 4.71 18 -4 -10 56.55 4.63 18 4 -10 57.22 4.71 18 4 -10 60.82 4.45 -18 4 10 53.07 4.65 18 4 -10 58.12 4.41 18 4 -10 51.80 5.77 -18 4 10 54.74 4.82 18 4 -10 55.92 6.75 -18 4 10 49.68 5.05 -18 4 10 57.21 5.95 -18 4 10 64.77 4.79 -18 4 10 59.63 4.86 18 4 -10 49.85 7.15 -18 4 10 53.20 4.99 18 4 -10 59.17 4.61 18 4 -10 52.30 4.67 18 4 -10 55.23 4.87 -18 4 10 57.70 5.08 18 4 -10 53.62 5.43 18 4 -10 59.66 6.11 -18 4 10 52.92 4.73 18 4 -10 59.83 4.52 16 -4 -10 35.06 3.76 -16 -4 10 28.46 3.45 -16 -4 10 37.81 9.24 -16 -4 10 31.93 3.64 -16 -4 10 30.95 3.04 16 -4 -10 35.70 3.15 16 -4 -10 33.26 3.24 16 -4 -10 37.60 3.57 16 -4 -10 38.23 4.63 16 -4 -10 33.18 3.33 -16 -4 10 37.27 4.69 -16 -4 10 31.43 5.22 16 -4 -10 35.81 3.07 16 -4 -10 30.02 3.27 16 -4 -10 38.12 3.59 16 4 -10 38.23 8.80 16 4 -10 31.33 3.26 -16 4 10 40.13 3.61 16 4 -10 36.95 3.39 16 4 -10 35.43 4.89 -16 4 10 31.49 3.32 16 4 -10 35.48 3.02 -16 4 10 36.15 4.62 -16 4 10 35.90 3.52 -16 4 10 36.06 3.74 16 4 -10 36.78 3.10 -16 4 10 31.24 3.69 16 4 -10 36.48 3.17 16 4 -10 30.53 5.72 16 4 -10 33.02 4.08 -16 4 10 29.44 3.74 16 4 -10 30.77 3.53 -16 4 10 34.76 3.59 16 4 -10 37.08 4.75 -16 4 10 36.43 3.34 -16 4 10 33.99 3.51 -14 -4 10 63.69 4.99 14 -4 -10 52.07 5.70 14 -4 -10 48.44 4.36 -14 -4 10 59.36 6.92 14 -4 -10 50.08 5.53 -14 -4 10 56.97 4.04 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96.67 9.33 12 4 -10 105.79 7.11 -12 4 10 91.25 7.60 -12 4 10 94.77 7.43 12 4 -10 91.53 7.23 12 4 -10 103.03 9.00 -12 4 10 104.17 8.09 12 4 -10 101.14 7.29 -12 4 10 93.40 7.38 -10 -4 10 100.25 8.86 10 -4 -10 87.24 8.30 -10 -4 10 100.32 7.62 10 -4 -10 89.88 7.11 10 -4 -10 81.54 6.97 -10 -4 10 94.69 6.78 10 -4 -10 88.10 6.92 10 -4 -10 93.96 7.52 -10 -4 10 95.27 7.31 -10 -4 10 94.04 6.75 -10 -4 10 94.64 8.40 -10 -4 10 102.37 6.87 -10 -4 10 100.81 9.73 -10 -4 10 102.89 9.01 -10 4 10 85.24 7.20 -10 4 10 96.77 8.26 10 4 -10 97.00 8.44 10 4 -10 99.29 7.11 10 4 -10 100.31 10.04 -10 4 10 80.98 7.33 10 4 -10 104.21 7.04 10 4 -10 107.25 9.43 10 4 -10 100.26 7.28 -10 4 10 77.04 7.47 -10 4 10 79.53 8.08 -10 4 10 89.83 7.29 -10 4 10 106.28 7.84 10 4 -10 105.01 7.32 -10 4 10 79.43 7.81 10 4 -10 102.19 8.43 8 -4 -10 29.66 3.15 -8 -4 10 30.90 4.42 -8 -4 10 34.94 3.83 -8 -4 10 28.43 4.93 -8 -4 10 32.72 2.71 8 -4 -10 25.14 4.40 8 -4 -10 39.52 4.87 -8 -4 10 32.14 5.12 8 -4 -10 35.46 3.37 -8 -4 10 33.65 2.69 8 -4 -10 35.76 3.82 8 -4 -10 30.80 4.48 8 -4 -10 37.56 2.97 -8 -4 10 34.21 2.80 -8 -4 10 33.64 3.46 -8 -4 10 32.69 5.42 8 4 -10 31.07 3.29 -8 4 10 35.46 3.55 -8 4 10 32.48 3.81 8 4 -10 29.57 3.20 8 4 -10 29.96 4.18 8 4 -10 30.96 3.47 8 4 -10 34.49 4.57 -8 4 10 35.38 3.40 -8 4 10 33.10 4.81 -8 4 10 31.65 3.36 8 4 -10 35.02 3.00 8 4 -10 34.20 3.27 -8 4 10 30.91 4.19 8 4 -10 34.71 5.00 -8 4 10 35.79 3.67 -8 4 10 39.29 5.03 -8 4 10 31.79 3.45 -8 4 10 33.93 4.23 8 4 -10 33.60 3.04 8 4 -10 38.98 6.03 -8 4 10 30.58 3.58 8 4 -10 41.94 3.03 -6 -4 10 214.76 16.92 -6 -4 10 212.01 16.35 6 -4 -10 222.00 15.11 -6 -4 10 216.19 15.68 -6 -4 10 210.57 14.93 -6 -4 10 211.68 17.46 6 -4 -10 221.14 15.66 -6 -4 10 216.75 14.92 -6 -4 10 214.69 15.37 6 -4 -10 206.12 15.09 6 -4 -10 210.08 16.45 -6 -4 10 217.20 16.51 -6 -4 10 213.82 14.97 -6 4 10 209.75 15.33 -6 4 10 221.45 15.44 6 4 -10 211.93 16.13 -6 4 10 211.05 15.91 -6 4 10 216.40 16.33 6 4 -10 211.53 15.92 6 4 -10 223.06 15.24 -6 4 10 217.94 16.18 -6 4 10 218.35 15.72 6 4 -10 215.80 15.18 -6 4 10 193.79 15.39 -6 4 10 204.73 15.32 -6 4 10 210.41 15.41 6 4 -10 214.99 15.53 -6 4 10 202.94 15.46 6 4 -10 212.67 15.06 6 4 -10 215.44 18.12 6 4 -10 222.52 16.53 6 4 -10 219.36 15.31 -4 -4 10 34.89 4.45 -4 -4 10 37.22 2.84 -4 -4 10 37.90 5.25 4 -4 -10 35.32 3.77 -4 -4 10 32.75 5.63 -4 -4 10 36.46 4.01 4 -4 -10 29.33 4.50 -4 -4 10 32.01 3.44 -4 -4 10 40.97 2.97 4 -4 -10 28.74 3.15 -4 -4 10 38.88 2.79 -4 -4 10 33.29 4.89 4 -4 -10 30.49 3.67 -4 4 10 31.88 3.62 -4 4 10 32.57 4.27 -4 4 10 29.18 3.37 4 4 -10 37.33 3.62 -4 4 10 29.45 3.30 4 4 -10 32.33 4.08 -4 4 10 36.42 4.43 4 4 -10 37.14 3.37 4 4 -10 34.12 3.55 4 4 -10 36.88 5.95 -4 4 10 28.64 3.49 -4 4 10 25.83 5.70 4 4 -10 36.80 3.52 4 4 -10 36.65 3.11 4 4 -10 36.38 4.32 4 4 -10 39.12 4.56 -4 4 10 32.40 3.60 -4 4 10 31.93 3.51 4 4 -10 41.68 3.57 -4 4 10 27.90 3.61 -2 -4 10 76.27 7.34 -2 -4 10 75.57 5.29 -2 -4 10 78.49 8.08 -2 -4 10 71.29 7.06 -2 -4 10 76.00 6.38 2 -4 -10 68.31 6.92 -2 -4 10 65.31 7.36 -2 -4 10 66.54 5.89 2 -4 -10 61.80 5.53 2 -4 -10 67.19 5.67 2 -4 -10 73.19 6.10 2 4 -10 76.43 5.44 2 4 -10 76.46 6.79 -2 4 10 75.77 6.33 2 4 -10 67.49 5.42 -2 4 10 66.95 5.95 2 4 -10 77.58 5.87 2 4 -10 73.49 5.71 2 4 -10 71.76 8.44 2 4 -10 74.17 6.85 -2 4 10 72.87 5.82 -2 4 10 68.40 6.42 -2 4 10 62.45 5.81 2 4 -10 66.63 6.37 -2 4 10 78.06 6.58 -2 4 10 72.36 5.77 -2 4 10 64.54 7.06 2 4 -10 78.12 5.75 -2 4 10 72.84 5.82 0 -4 10 26.50 2.33 0 -4 10 22.27 4.16 0 -4 10 24.54 4.27 0 -4 10 25.98 4.60 0 -4 10 22.97 3.40 0 -4 -10 30.98 2.87 0 -4 10 26.93 5.53 0 -4 -10 34.16 2.48 0 -4 -10 36.14 3.51 0 -4 10 26.54 2.57 0 -4 10 26.68 3.81 0 -4 -10 31.72 4.33 0 4 10 27.57 3.34 0 4 10 29.90 3.55 0 4 -10 23.24 3.56 0 4 10 31.39 3.23 0 4 -10 20.31 3.52 0 4 10 27.30 3.24 0 4 -10 21.83 2.89 0 4 -10 19.97 4.31 0 4 10 28.64 4.10 0 4 -10 24.27 2.63 0 4 10 36.00 3.16 0 4 -10 25.32 4.01 0 4 10 26.31 4.77 0 4 10 28.62 3.12 0 4 10 35.09 4.01 0 4 -10 27.95 2.63 0 4 -10 27.30 3.10 0 4 -10 26.95 3.16 0 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79.83 6.97 10 4 -14 90.47 7.92 10 4 -14 97.45 8.60 -10 4 14 76.58 6.88 10 4 -14 70.92 10.09 -10 4 14 83.13 6.97 10 4 -14 92.28 6.85 -10 4 14 78.82 7.25 -8 -4 14 62.69 5.95 8 -4 -14 72.62 5.20 -8 -4 14 70.77 8.35 -8 -4 14 68.50 8.51 -8 -4 14 69.04 7.35 -8 -4 14 69.77 4.95 8 -4 -14 66.00 5.55 8 -4 -14 71.88 5.76 8 -4 -14 69.13 5.60 -8 -4 14 65.10 6.41 8 -4 -14 63.91 6.63 -8 -4 14 70.06 5.07 -8 -4 14 69.27 5.12 8 -4 -14 72.98 5.91 -8 -4 14 59.43 7.43 -8 -4 14 65.42 4.97 -8 4 14 63.19 5.77 8 4 -14 66.91 5.33 -8 4 14 65.55 5.77 8 4 -14 68.15 5.10 -8 4 14 67.98 5.90 -8 4 14 67.57 5.68 8 4 -14 67.11 6.65 -8 4 14 65.20 5.85 -8 4 14 64.49 6.04 -8 4 14 65.34 5.68 8 4 -14 63.04 9.11 8 4 -14 64.47 5.59 8 4 -14 69.05 5.55 -8 4 14 71.59 6.53 8 4 -14 71.22 7.15 8 4 -14 62.64 6.50 8 4 -14 73.88 5.24 -8 4 14 60.25 5.83 8 4 -14 65.64 5.82 -6 -4 14 3.38 2.07 6 -4 -14 6.49 1.81 6 -4 -14 5.81 2.43 6 -4 -14 7.59 1.24 -6 -4 14 8.96 4.28 6 -4 -14 7.54 2.28 -6 -4 14 7.77 2.61 -6 -4 14 6.92 2.79 6 -4 -14 8.62 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3 29 -0.80 2.21 -17 -3 29 4.64 1.94 17 -3 -29 5.96 2.54 -17 3 29 3.88 2.40 17 3 -29 0.01 2.50 -15 -3 29 6.46 1.89 15 -3 -29 0.02 2.40 15 3 -29 2.66 2.62 -15 3 29 -0.35 2.15 -13 -3 29 2.84 1.85 13 -3 -29 8.32 2.47 13 3 -29 2.05 2.64 -13 3 29 5.69 2.33 -11 -3 29 11.55 2.18 11 -3 -29 6.89 2.56 -11 3 29 15.19 2.71 11 3 -29 8.74 3.07 -9 -3 29 4.01 2.11 9 -3 -29 7.65 2.66 -9 3 29 3.74 2.47 -32 0 30 6.57 3.21 32 0 -30 2.85 2.73 -30 0 30 36.07 4.60 30 0 -30 31.20 3.76 28 0 -30 28.96 4.08 28 0 -30 44.37 4.65 -28 0 30 45.65 4.93 28 0 -30 33.88 4.12 26 0 -30 2.43 2.63 26 0 -30 2.80 2.64 -26 0 30 6.24 3.33 -26 0 30 5.01 2.61 26 0 -30 3.62 2.59 -24 0 30 6.50 3.11 -24 0 30 4.66 2.12 24 0 -30 -2.24 2.78 24 0 -30 -1.85 2.81 24 0 -30 -0.03 2.56 22 0 -30 23.22 3.53 22 0 -30 15.58 3.46 22 0 -30 16.25 5.28 -22 0 30 29.56 4.70 -22 0 30 23.53 4.78 -20 0 30 89.98 8.50 -20 0 30 102.33 9.31 20 0 -30 116.82 10.46 20 0 -30 89.11 8.73 -18 0 30 9.51 2.71 18 0 -30 2.00 2.13 18 0 -30 4.49 4.77 18 0 -30 -1.20 2.82 -18 0 30 0.90 2.72 16 0 -30 6.53 2.57 -16 0 30 13.18 3.45 16 0 -30 7.80 3.22 -16 0 30 9.73 2.64 16 0 -30 2.97 2.90 14 0 -30 -2.14 2.63 14 0 -30 4.28 2.38 -14 0 30 2.26 2.25 12 0 -30 8.13 2.79 12 0 -30 4.71 2.69 -12 0 30 8.93 3.52 12 0 -30 5.95 3.92 10 0 -30 66.75 7.04 10 0 -30 54.97 6.10 10 0 -30 61.60 6.44 -10 0 30 63.13 7.23 -8 0 30 6.40 2.32 8 0 -30 12.04 2.45 8 0 -30 4.83 2.48 6 0 -30 5.64 2.37 -6 0 30 3.24 2.10 6 0 -30 6.74 2.18 31 -1 -30 3.83 3.91 -31 1 30 2.78 3.51 29 -1 -30 6.19 2.32 -29 -1 30 7.96 2.71 29 -1 -30 3.33 2.69 29 1 -30 4.59 2.20 29 1 -30 13.55 3.02 -29 1 30 6.63 2.71 -27 -1 30 13.26 2.94 27 -1 -30 8.33 2.75 27 -1 -30 10.69 2.58 -27 1 30 17.50 3.28 27 1 -30 13.24 2.95 27 1 -30 12.16 2.56 25 -1 -30 7.71 2.86 -25 -1 30 14.72 2.82 -25 -1 30 14.88 2.91 25 -1 -30 7.60 2.95 25 1 -30 6.34 2.94 -25 1 30 10.73 3.50 25 1 -30 10.84 2.70 -25 1 30 16.13 3.18 -23 -1 30 10.98 2.75 -23 -1 30 8.63 2.33 23 -1 -30 1.90 3.32 23 -1 -30 9.33 3.14 23 1 -30 9.58 3.07 23 1 -30 12.45 4.20 -23 1 30 6.11 2.92 -23 1 30 7.58 2.50 21 -1 -30 1.46 3.36 21 -1 -30 -5.35 2.68 -21 -1 30 10.76 2.62 -21 -1 30 7.77 2.61 21 -1 -30 1.41 3.10 -21 1 30 3.35 2.66 -21 1 30 6.57 2.73 21 1 -30 -2.28 2.37 19 -1 -30 5.15 4.33 -19 -1 30 15.72 2.84 19 -1 -30 5.55 2.86 19 -1 -30 4.79 2.61 -19 -1 30 6.11 3.43 -19 1 30 12.00 2.93 19 1 -30 7.63 3.58 19 1 -30 6.62 3.37 -19 1 30 4.07 2.84 -17 -1 30 8.04 3.66 17 -1 -30 4.74 3.17 17 -1 -30 6.99 3.85 17 -1 -30 11.12 2.90 17 1 -30 4.38 3.90 -17 1 30 8.62 3.55 17 1 -30 10.11 3.00 15 -1 -30 6.04 3.46 15 -1 -30 4.91 2.64 -15 -1 30 9.35 3.69 15 -1 -30 5.92 2.63 15 1 -30 3.60 2.97 13 -1 -30 5.65 3.53 13 -1 -30 0.72 2.62 -13 -1 30 0.28 3.27 13 -1 -30 0.89 2.60 13 1 -30 -0.72 2.35 13 1 -30 -5.40 2.69 -13 1 30 -0.58 3.39 11 -1 -30 1.97 2.50 11 -1 -30 2.58 2.31 11 -1 -30 3.55 3.30 -11 -1 30 3.08 2.42 11 1 -30 -0.52 2.04 -11 1 30 1.75 2.56 11 1 -30 1.62 2.54 9 -1 -30 4.63 2.53 -9 -1 30 1.34 2.10 9 -1 -30 2.07 2.06 9 1 -30 6.67 2.40 9 1 -30 -2.95 1.86 -9 1 30 -1.64 2.04 7 -1 -30 -1.54 2.06 -7 -1 30 4.76 2.12 -7 1 30 2.33 2.19 7 1 -30 3.62 2.33 26 -2 -30 26.76 5.32 26 2 -30 25.51 4.80 24 -2 -30 50.76 5.30 24 2 -30 47.94 5.38 22 -2 -30 3.11 2.38 22 2 -30 2.00 2.45 20 -2 -30 2.05 2.48 -20 -2 30 11.29 2.63 20 -2 -30 8.62 3.41 20 2 -30 3.65 2.54 -20 2 30 9.73 3.39 18 -2 -30 4.19 2.81 -18 -2 30 6.08 2.07 18 -2 -30 -0.92 2.35 -18 2 30 6.72 2.47 18 2 -30 1.25 2.55 -16 -2 30 8.42 2.18 16 -2 -30 6.21 2.57 16 -2 -30 7.41 2.63 -16 2 30 6.50 2.46 16 2 -30 1.07 2.60 14 -2 -30 4.00 2.50 -14 -2 30 7.41 2.05 14 -2 -30 1.80 2.83 14 2 -30 0.09 2.44 -14 2 30 6.39 2.36 -12 -2 30 5.22 2.21 12 -2 -30 -2.29 2.33 12 2 -30 0.69 2.69 -12 2 30 4.02 2.46 -10 -2 30 14.26 4.02 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7514 _exptl_absorpt_correction_T_min 0.5917 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54183 55.617 8.918 28.063 89.990 107.839 90.011 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 71279 ####################################################################### # # 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_ZK72_final_0m_a _database_code_depnum_ccdc_archive 'CCDC 2043958' loop_ _audit_author_name _audit_author_address 'Jan Stephan Woessner' ;Albert Ludwigs University of Freiburg Germany ; _audit_update_record ; 2020-11-12 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method ; FinalCif V77 by Daniel Kratzert, Freiburg 2020, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C48 H46 Br2 O6' _chemical_formula_moiety C48H46Br2O6 _chemical_formula_weight 878.67 _chemical_melting_point ? _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 45.887(6) _cell_length_b 6.8800(8) _cell_length_c 12.5759(16) _cell_angle_alpha 90 _cell_angle_beta 91.572(2) _cell_angle_gamma 90 _cell_volume 3968.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9906 _cell_measurement_theta_min 2.6665 _cell_measurement_theta_max 24.2455 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_recrystallization_method Ethylacetate _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.471 _exptl_crystal_F_000 1808 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.03 _exptl_absorpt_coefficient_mu 2.094 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6152 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 0.6 _diffrn_detector CCD _diffrn_detector_type 'Bruker APEXII' _diffrn_detector_area_resol_mean 7.9 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX2 QUAZAR' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 54616 _diffrn_reflns_av_unetI/netI 0.0432 _diffrn_reflns_av_R_equivalents 0.0518 _diffrn_reflns_theta_min 0.888 _diffrn_reflns_theta_max 27.543 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_limit_h_min -59 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_measured_fraction_theta_max 0.913 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.913 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.913 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 8353 _reflns_number_gt 6829 _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 'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _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^)+(0.1000P)^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_number_reflns 8353 _refine_ls_number_parameters 511 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0454 _refine_ls_wR_factor_ref 0.1454 _refine_ls_wR_factor_gt 0.1372 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.497 _refine_diff_density_min -1.130 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_extinction_coef . 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' Br Br -0.2901 2.4595 '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' _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_ _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 Br01 Br 0.01190(2) -0.07371(5) 0.21080(2) 0.01852(12) Uani 1 1 d . . . . . Br02 Br 0.49043(2) 0.46680(6) 0.66063(3) 0.03343(14) Uani 1 1 d . . . . . O003 O 0.15862(4) 0.8907(3) 0.04014(16) 0.0141(4) Uani 1 1 d . . . . . O004 O 0.33732(4) 1.1101(3) 0.23369(16) 0.0165(5) Uani 1 1 d . . . . . O005 O 0.19881(4) 0.1047(3) 0.39143(16) 0.0154(5) Uani 1 1 d . . . . . O006 O 0.29834(4) 0.2242(3) 0.49818(16) 0.0161(5) Uani 1 1 d . . . . . O007 O 0.05711(4) 0.7238(3) -0.04553(17) 0.0185(5) Uani 1 1 d . . . . . O008 O 0.43892(5) 1.1850(3) 0.35190(17) 0.0231(5) Uani 1 1 d . . . . . C009 C 0.16140(6) 0.6086(4) 0.1483(2) 0.0121(6) Uani 1 1 d . . . . . C00A C 0.05840(7) 0.1970(4) 0.1978(2) 0.0157(6) Uani 1 1 d . . . . . H00A H 0.066115 0.131990 0.258943 0.019 Uiso 1 1 calc R U . . . C00B C 0.08813(7) 0.7547(4) 0.1129(2) 0.0139(6) Uani 1 1 d . . . . . H00B H 0.073557 0.807843 0.156599 0.017 Uiso 1 1 calc R U . . . C00C C 0.14124(6) 0.7273(4) 0.0744(2) 0.0122(6) Uani 1 1 d . . . . . C00D C 0.24320(6) 0.1951(4) 0.3033(2) 0.0124(6) Uani 1 1 d . . . . . H00D H 0.239640 0.119896 0.240993 0.015 Uiso 1 1 calc R U . . . C00E C 0.07844(6) 0.6255(5) 0.0222(2) 0.0147(6) Uani 1 1 d . . . . . C00F C 0.13152(6) 0.6077(4) -0.0211(2) 0.0126(6) Uani 1 1 d . . . . . H00F H 0.145974 0.563246 -0.068021 0.015 Uiso 1 1 calc R U . . . C00G C 0.35503(7) 0.9905(5) 0.3057(2) 0.0161(7) Uani 1 1 d . . . . . C00H C 0.02096(6) 0.2284(5) 0.0604(2) 0.0146(6) Uani 1 1 d . . . . . H00H H 0.003189 0.185014 0.027912 0.018 Uiso 1 1 calc R U . . . C00I C 0.27977(6) 0.3430(4) 0.4292(2) 0.0129(6) Uani 1 1 d . . . . . C00J C 0.46733(7) 0.6428(5) 0.5801(2) 0.0220(7) Uani 1 1 d . . . . . C00K C 0.21709(6) 0.2667(4) 0.3617(2) 0.0127(6) Uani 1 1 d . . . . . C00L C 0.39268(7) 1.1253(5) 0.4326(2) 0.0170(7) Uani 1 1 d . . . . . H00L H 0.396828 1.199571 0.494928 0.020 Uiso 1 1 calc R U . . . C00M C 0.25382(7) 0.4138(4) 0.4892(2) 0.0140(6) Uani 1 1 d . . . . . H00M H 0.257477 0.486888 0.552225 0.017 Uiso 1 1 calc R U . . . C00N C 0.10395(7) 0.5614(4) -0.0429(2) 0.0146(6) Uani 1 1 d . . . . . H00N H 0.099946 0.482556 -0.103620 0.017 Uiso 1 1 calc R U . . . C00O C 0.11567(6) 0.7992(4) 0.1359(2) 0.0126(6) Uani 1 1 d . . . . . H00O H 0.119554 0.881946 0.195062 0.015 Uiso 1 1 calc R U . . . C00P C 0.17479(6) 0.3013(5) 0.2278(2) 0.0148(6) Uani 1 1 d . . . . . H00P H 0.171304 0.165849 0.234741 0.018 Uiso 1 1 calc R U . . . C00Q C 0.33486(6) 0.8267(5) 0.3384(2) 0.0148(6) Uani 1 1 d . . . . . C00R C 0.14380(7) 1.0186(5) -0.0318(2) 0.0181(7) Uani 1 1 d . . . . . H00C H 0.139641 0.950917 -0.099063 0.027 Uiso 1 1 calc R U . . . H00E H 0.156070 1.132260 -0.044879 0.027 Uiso 1 1 calc R U . . . H00G H 0.125459 1.060907 -0.000998 0.027 Uiso 1 1 calc R U . . . C00S C 0.29919(7) 0.5146(5) 0.3996(2) 0.0133(6) Uani 1 1 d . . . . . C00T C 0.03221(6) 0.1371(4) 0.1502(2) 0.0135(6) Uani 1 1 d . . . . . C00U C 0.06227(7) 0.4487(4) 0.0649(2) 0.0125(6) Uani 1 1 d . . . . . C00V C 0.15717(6) 0.4113(4) 0.1599(2) 0.0129(6) Uani 1 1 d . . . . . H00V H 0.141841 0.349513 0.120474 0.016 Uiso 1 1 calc R U . . . C00W C 0.22608(7) 0.3811(4) 0.4599(2) 0.0139(6) Uani 1 1 d . . . . . H00W H 0.211226 0.432403 0.502960 0.017 Uiso 1 1 calc R U . . . C00X C 0.19765(6) 0.3879(5) 0.2862(2) 0.0127(6) Uani 1 1 d . . . . . C00Y C 0.18423(6) 0.6962(5) 0.2062(2) 0.0152(6) Uani 1 1 d . . . . . H00Y H 0.187546 0.831890 0.199547 0.018 Uiso 1 1 calc R U . . . C00Z C 0.31028(6) 0.7744(5) 0.2773(2) 0.0143(6) Uani 1 1 d . . . . . H00Z H 0.305585 0.844644 0.214085 0.017 Uiso 1 1 calc R U . . . C010 C 0.27056(7) 0.2284(4) 0.3316(2) 0.0134(6) Uani 1 1 d . . . . . H010 H 0.285358 0.177386 0.288219 0.016 Uiso 1 1 calc R U . . . C011 C 0.03600(6) 0.3849(5) 0.0181(2) 0.0135(6) Uani 1 1 d . . . . . H011 H 0.028300 0.449103 -0.043350 0.016 Uiso 1 1 calc R U . . . C012 C 0.20224(7) 0.5850(4) 0.2741(2) 0.0146(6) Uani 1 1 d . . . . . H012 H 0.217856 0.645956 0.312411 0.018 Uiso 1 1 calc R U . . . C013 C 0.29254(7) 0.6213(4) 0.3073(2) 0.0138(6) Uani 1 1 d . . . . . H013 H 0.275797 0.588871 0.264881 0.017 Uiso 1 1 calc R U . . . C014 C 0.38049(7) 0.9082(5) 0.2466(2) 0.0174(7) Uani 1 1 d . . . . . H014 H 0.376439 0.836973 0.183215 0.021 Uiso 1 1 calc R U . . . C015 C 0.34104(7) 0.7207(5) 0.4315(2) 0.0166(7) Uani 1 1 d . . . . . H015 H 0.357589 0.754094 0.474756 0.020 Uiso 1 1 calc R U . . . C016 C 0.28566(7) 0.0473(4) 0.5330(3) 0.0190(7) Uani 1 1 d . . . . . H01A H 0.280258 -0.032825 0.471126 0.028 Uiso 1 1 calc R U . . . H01B H 0.268229 0.076055 0.573462 0.028 Uiso 1 1 calc R U . . . H01C H 0.299779 -0.023179 0.578416 0.028 Uiso 1 1 calc R U . . . C017 C 0.07301(7) 0.3522(5) 0.1547(2) 0.0159(6) Uani 1 1 d . . . . . H017 H 0.090843 0.394066 0.187319 0.019 Uiso 1 1 calc R U . . . C018 C 0.36512(7) 1.1087(5) 0.4011(2) 0.0158(6) Uani 1 1 d . . . . . H018 H 0.350808 1.174841 0.440549 0.019 Uiso 1 1 calc R U . . . C019 C 0.32323(7) 0.5666(4) 0.4617(2) 0.0152(7) Uani 1 1 d . . . . . H019 H 0.327699 0.497116 0.525326 0.018 Uiso 1 1 calc R U . . . C01A C 0.06687(7) 0.8967(5) -0.0956(3) 0.0205(7) Uani 1 1 d . . . . . H01D H 0.083815 0.866994 -0.138487 0.031 Uiso 1 1 calc R U . . . H01E H 0.072337 0.992946 -0.041184 0.031 Uiso 1 1 calc R U . . . H01F H 0.051172 0.949095 -0.141583 0.031 Uiso 1 1 calc R U . . . C01B C 0.44329(7) 0.5760(5) 0.5229(3) 0.0240(8) Uani 1 1 d . . . . . H01G H 0.437847 0.443026 0.526505 0.029 Uiso 1 1 calc R U . . . C01C C 0.21240(7) -0.0304(5) 0.4624(2) 0.0157(7) Uani 1 1 d . . . . . H01H H 0.199408 -0.141532 0.472485 0.023 Uiso 1 1 calc R U . . . H01I H 0.216460 0.032720 0.531091 0.023 Uiso 1 1 calc R U . . . H01J H 0.230717 -0.075547 0.432611 0.023 Uiso 1 1 calc R U . . . C01D C 0.42716(7) 0.7039(5) 0.4601(3) 0.0220(7) Uani 1 1 d . . . . . H01K H 0.410459 0.657330 0.421766 0.026 Uiso 1 1 calc R U . . . C01E C 0.43474(7) 0.8981(5) 0.4518(2) 0.0182(7) Uani 1 1 d . . . . . C01F C 0.41813(7) 1.0348(5) 0.3769(3) 0.0190(7) Uani 1 1 d . . . . . C01G C 0.35144(7) 1.2818(5) 0.1979(3) 0.0214(7) Uani 1 1 d . . . . . H01L H 0.370322 1.247516 0.168547 0.032 Uiso 1 1 calc R U . . . H01M H 0.354473 1.371216 0.257910 0.032 Uiso 1 1 calc R U . . . H01N H 0.339244 1.344787 0.142811 0.032 Uiso 1 1 calc R U . . . C01H C 0.47518(7) 0.8374(6) 0.5767(3) 0.0268(8) Uani 1 1 d . . . . . H01O H 0.491587 0.883313 0.617025 0.032 Uiso 1 1 calc R U . . . C01I C 0.40800(7) 0.9295(5) 0.2778(2) 0.0177(7) Uani 1 1 d . . . . . H01P H 0.422478 0.874156 0.234516 0.021 Uiso 1 1 calc R U . . . C01J C 0.45873(8) 0.9637(5) 0.5138(3) 0.0250(8) Uani 1 1 d . . . . . H01Q H 0.463777 1.097587 0.512532 0.030 Uiso 1 1 calc R U . . . C01K C 0.42967(7) 1.3202(5) 0.2735(3) 0.0263(8) Uani 1 1 d . . . . . H01R H 0.427125 1.253798 0.204908 0.040 Uiso 1 1 calc R U . . . H01S H 0.444369 1.422700 0.267457 0.040 Uiso 1 1 calc R U . . . H01T H 0.411098 1.378038 0.293617 0.040 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 Br01 0.01624(19) 0.01897(19) 0.02040(18) 0.00507(12) 0.00108(13) -0.00241(12) Br02 0.0209(2) 0.0516(3) 0.0276(2) 0.00940(17) -0.00409(16) -0.00172(17) O003 0.0111(11) 0.0130(11) 0.0182(10) 0.0021(9) -0.0012(9) -0.0018(9) O004 0.0130(11) 0.0193(12) 0.0171(10) 0.0052(9) -0.0009(9) -0.0009(9) O005 0.0116(11) 0.0158(11) 0.0188(11) 0.0040(9) -0.0015(9) -0.0043(9) O006 0.0112(11) 0.0172(11) 0.0198(11) 0.0085(9) -0.0035(9) -0.0008(9) O007 0.0112(11) 0.0179(12) 0.0263(11) 0.0101(10) -0.0042(9) -0.0003(9) O008 0.0159(12) 0.0287(14) 0.0249(12) 0.0008(10) 0.0021(9) -0.0091(10) C009 0.0086(14) 0.0138(16) 0.0139(14) -0.0038(12) 0.0017(11) 0.0004(12) C00A 0.0149(16) 0.0174(17) 0.0147(14) 0.0002(13) -0.0032(12) 0.0026(13) C00B 0.0153(15) 0.0115(15) 0.0152(14) 0.0026(12) 0.0051(12) 0.0039(12) C00C 0.0088(14) 0.0138(15) 0.0141(13) -0.0006(12) 0.0024(11) -0.0015(12) C00D 0.0155(15) 0.0106(15) 0.0110(13) -0.0001(12) -0.0001(11) 0.0017(12) C00E 0.0096(15) 0.0161(16) 0.0183(15) 0.0024(13) -0.0006(12) -0.0003(12) C00F 0.0118(15) 0.0153(15) 0.0108(13) 0.0009(12) 0.0001(11) 0.0030(12) C00G 0.0146(16) 0.0181(16) 0.0155(15) 0.0020(13) -0.0006(13) -0.0002(13) C00H 0.0108(15) 0.0189(16) 0.0139(14) -0.0033(12) -0.0018(12) 0.0008(12) C00I 0.0075(14) 0.0158(16) 0.0151(14) 0.0020(12) -0.0032(11) -0.0013(12) C00J 0.0132(16) 0.037(2) 0.0157(15) 0.0016(15) 0.0052(13) -0.0031(15) C00K 0.0099(15) 0.0143(16) 0.0140(14) -0.0005(12) 0.0015(11) -0.0014(12) C00L 0.0167(16) 0.0205(17) 0.0139(14) -0.0040(13) 0.0027(12) -0.0046(13) C00M 0.0171(16) 0.0156(16) 0.0092(13) -0.0002(12) -0.0003(12) -0.0023(12) C00N 0.0178(16) 0.0145(16) 0.0111(14) -0.0016(12) -0.0035(12) 0.0010(12) C00O 0.0155(15) 0.0111(15) 0.0112(13) 0.0002(12) 0.0006(12) 0.0002(12) C00P 0.0137(15) 0.0127(16) 0.0180(14) -0.0022(12) -0.0010(12) -0.0003(12) C00Q 0.0122(15) 0.0178(17) 0.0144(14) -0.0005(13) 0.0028(12) 0.0005(13) C00R 0.0174(17) 0.0180(17) 0.0191(16) 0.0043(13) 0.0009(13) -0.0006(13) C00S 0.0133(15) 0.0151(16) 0.0115(14) 0.0011(12) 0.0014(12) 0.0011(12) C00T 0.0140(15) 0.0110(15) 0.0157(14) -0.0033(12) 0.0031(12) 0.0017(12) C00U 0.0119(15) 0.0122(16) 0.0134(14) -0.0014(12) 0.0013(12) 0.0033(12) C00V 0.0062(14) 0.0148(16) 0.0176(14) -0.0038(12) -0.0017(12) -0.0016(12) C00W 0.0151(15) 0.0166(16) 0.0102(13) -0.0011(12) 0.0018(12) -0.0009(13) C00X 0.0071(14) 0.0202(16) 0.0110(13) -0.0014(12) 0.0023(11) 0.0007(12) C00Y 0.0123(15) 0.0158(16) 0.0175(14) -0.0030(13) -0.0004(12) -0.0017(12) C00Z 0.0130(15) 0.0172(16) 0.0126(14) 0.0006(12) -0.0011(12) -0.0006(12) C010 0.0155(15) 0.0123(15) 0.0127(14) 0.0020(12) 0.0029(12) 0.0009(12) C011 0.0102(15) 0.0171(16) 0.0132(14) 0.0007(12) -0.0008(11) 0.0003(12) C012 0.0123(15) 0.0186(17) 0.0128(14) -0.0021(12) -0.0023(12) -0.0022(13) C013 0.0128(15) 0.0158(16) 0.0128(14) -0.0007(12) -0.0030(12) -0.0016(12) C014 0.0169(17) 0.0225(18) 0.0129(14) 0.0010(13) 0.0013(12) 0.0012(14) C015 0.0107(15) 0.0216(17) 0.0172(15) 0.0018(13) -0.0032(12) -0.0015(13) C016 0.0162(17) 0.0181(17) 0.0225(16) 0.0070(13) -0.0012(13) -0.0011(13) C017 0.0125(15) 0.0168(16) 0.0183(15) -0.0011(13) -0.0033(12) -0.0021(13) C018 0.0184(16) 0.0152(16) 0.0139(14) 0.0002(12) 0.0025(12) -0.0027(13) C019 0.0111(15) 0.0210(17) 0.0133(14) 0.0020(12) -0.0022(12) 0.0003(12) C01A 0.0157(17) 0.0206(18) 0.0252(17) 0.0102(14) -0.0023(13) -0.0019(13) C01B 0.0168(17) 0.031(2) 0.0241(17) -0.0003(15) -0.0005(14) -0.0043(15) C01C 0.0127(16) 0.0184(17) 0.0159(15) 0.0047(13) -0.0005(12) -0.0009(12) C01D 0.0124(16) 0.033(2) 0.0204(16) -0.0046(15) -0.0007(13) -0.0054(14) C01E 0.0101(15) 0.0277(19) 0.0168(15) -0.0025(14) 0.0035(12) -0.0030(13) C01F 0.0118(16) 0.0279(19) 0.0173(16) -0.0015(14) 0.0028(13) -0.0067(13) C01G 0.0186(17) 0.0216(18) 0.0239(16) 0.0068(14) -0.0011(13) -0.0021(14) C01H 0.0146(17) 0.045(2) 0.0208(16) -0.0012(16) -0.0039(14) -0.0068(16) C01I 0.0178(17) 0.0232(18) 0.0125(14) 0.0005(13) 0.0054(13) -0.0020(13) C01J 0.0220(19) 0.026(2) 0.0270(18) -0.0047(15) 0.0000(15) -0.0082(15) C01K 0.0223(19) 0.028(2) 0.0285(18) 0.0017(16) 0.0021(15) -0.0080(15) 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 Br01 C00T 1.895(3) . ? Br02 C00J 1.886(3) . ? O003 C00C 1.451(3) . ? O003 C00R 1.422(4) . ? O004 C01G 1.426(4) . ? O004 C00G 1.455(4) . ? O005 C01C 1.421(4) . ? O005 C00K 1.450(4) . ? O006 C016 1.423(4) . ? O006 C00I 1.451(3) . ? O007 C01A 1.424(4) . ? O007 C00E 1.448(4) . ? O008 C01K 1.413(4) . ? O008 C01F 1.447(4) . ? C009 C00V 1.380(4) . ? C009 C00Y 1.396(4) . ? C009 C00C 1.530(4) . ? C00A C017 1.379(4) . ? C00A C00T 1.390(4) . ? C00A H00A 0.9500 . ? C00B C00O 1.324(4) . ? C00B C00E 1.504(4) . ? C00B H00B 0.9500 . ? C00C C00O 1.507(4) . ? C00C C00F 1.513(4) . ? C00D C010 1.316(4) . ? C00D C00K 1.505(4) . ? C00D H00D 0.9500 . ? C00E C00N 1.513(4) . ? C00E C00U 1.530(4) . ? C00F C00N 1.326(4) . ? C00F H00F 0.9500 . ? C00G C014 1.512(4) . ? C00G C00Q 1.522(4) . ? C00G C018 1.511(4) . ? C00H C00T 1.380(4) . ? C00H C011 1.393(4) . ? C00H H00H 0.9500 . ? C00I C010 1.509(4) . ? C00I C00M 1.508(4) . ? C00I C00S 1.531(4) . ? C00J C01B 1.379(5) . ? C00J C01H 1.387(5) . ? C00K C00W 1.512(4) . ? C00K C00X 1.532(4) . ? C00L C018 1.320(4) . ? C00L C01F 1.513(4) . ? C00L H00L 0.9500 . ? C00M C00W 1.334(4) . ? C00M H00M 0.9500 . ? C00N H00N 0.9500 . ? C00O H00O 0.9500 . ? C00P C00V 1.384(4) . ? C00P C00X 1.398(4) . ? C00P H00P 0.9500 . ? C00Q C00Z 1.394(4) . ? C00Q C015 1.402(4) . ? C00R H00C 0.9800 . ? C00R H00E 0.9800 . ? C00R H00G 0.9800 . ? C00S C019 1.381(4) . ? C00S C013 1.401(4) . ? C00U C017 1.389(4) . ? C00U C011 1.398(4) . ? C00V H00V 0.9500 . ? C00W H00W 0.9500 . ? C00X C012 1.381(4) . ? C00Y C012 1.399(4) . ? C00Y H00Y 0.9500 . ? C00Z C013 1.390(4) . ? C00Z H00Z 0.9500 . ? C010 H010 0.9500 . ? C011 H011 0.9500 . ? C012 H012 0.9500 . ? C013 H013 0.9500 . ? C014 C01I 1.320(4) . ? C014 H014 0.9500 . ? C015 C019 1.397(4) . ? C015 H015 0.9500 . ? C016 H01A 0.9800 . ? C016 H01B 0.9800 . ? C016 H01C 0.9800 . ? C017 H017 0.9500 . ? C018 H018 0.9500 . ? C019 H019 0.9500 . ? C01A H01D 0.9800 . ? C01A H01E 0.9800 . ? C01A H01F 0.9800 . ? C01B C01D 1.382(5) . ? C01B H01G 0.9500 . ? C01C H01H 0.9800 . ? C01C H01I 0.9800 . ? C01C H01J 0.9800 . ? C01D C01E 1.386(5) . ? C01D H01K 0.9500 . ? C01E C01J 1.406(5) . ? C01E C01F 1.521(5) . ? C01F C01I 1.504(4) . ? C01G H01L 0.9800 . ? C01G H01M 0.9800 . ? C01G H01N 0.9800 . ? C01H C01J 1.385(5) . ? C01H H01O 0.9500 . ? C01I H01P 0.9500 . ? C01J H01Q 0.9500 . ? C01K H01R 0.9800 . ? C01K H01S 0.9800 . ? C01K H01T 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 C00C O003 C00R 114.3(2) . . ? C01G O004 C00G 114.4(2) . . ? C01C O005 C00K 114.7(2) . . ? C016 O006 C00I 115.3(2) . . ? C01A O007 C00E 115.8(2) . . ? C01K O008 C01F 115.8(2) . . ? C00V C009 C00Y 118.4(3) . . ? C00V C009 C00C 120.4(3) . . ? C00Y C009 C00C 121.3(3) . . ? C017 C00A C00T 119.0(3) . . ? C017 C00A H00A 120.5 . . ? C00T C00A H00A 120.5 . . ? C00O C00B C00E 124.2(3) . . ? C00O C00B H00B 117.9 . . ? C00E C00B H00B 117.9 . . ? O003 C00C C00O 109.9(2) . . ? O003 C00C C009 105.4(2) . . ? C00O C00C C009 109.3(2) . . ? O003 C00C C00F 109.8(2) . . ? C00O C00C C00F 111.7(2) . . ? C009 C00C C00F 110.6(2) . . ? C010 C00D C00K 125.3(3) . . ? C010 C00D H00D 117.4 . . ? C00K C00D H00D 117.4 . . ? O007 C00E C00B 110.6(2) . . ? O007 C00E C00N 109.8(2) . . ? C00B C00E C00N 111.5(2) . . ? O007 C00E C00U 104.6(2) . . ? C00B C00E C00U 109.9(2) . . ? C00N C00E C00U 110.4(2) . . ? C00N C00F C00C 123.6(3) . . ? C00N C00F H00F 118.2 . . ? C00C C00F H00F 118.2 . . ? O004 C00G C014 109.4(2) . . ? O004 C00G C00Q 104.7(2) . . ? C014 C00G C00Q 109.8(3) . . ? O004 C00G C018 110.1(3) . . ? C014 C00G C018 111.6(3) . . ? C00Q C00G C018 111.1(2) . . ? C00T C00H C011 119.1(3) . . ? C00T C00H H00H 120.5 . . ? C011 C00H H00H 120.5 . . ? O006 C00I C010 109.8(2) . . ? O006 C00I C00M 110.0(2) . . ? C010 C00I C00M 111.6(2) . . ? O006 C00I C00S 104.1(2) . . ? C010 C00I C00S 110.9(2) . . ? C00M C00I C00S 110.2(2) . . ? C01B C00J C01H 120.7(3) . . ? C01B C00J Br02 119.8(3) . . ? C01H C00J Br02 119.6(2) . . ? O005 C00K C00D 110.4(2) . . ? O005 C00K C00W 109.7(2) . . ? C00D C00K C00W 111.4(2) . . ? O005 C00K C00X 104.3(2) . . ? C00D C00K C00X 109.5(2) . . ? C00W C00K C00X 111.3(2) . . ? C018 C00L C01F 124.8(3) . . ? C018 C00L H00L 117.6 . . ? C01F C00L H00L 117.6 . . ? C00W C00M C00I 124.6(3) . . ? C00W C00M H00M 117.7 . . ? C00I C00M H00M 117.7 . . ? C00F C00N C00E 124.5(3) . . ? C00F C00N H00N 117.8 . . ? C00E C00N H00N 117.8 . . ? C00B C00O C00C 124.3(3) . . ? C00B C00O H00O 117.8 . . ? C00C C00O H00O 117.8 . . ? C00V C00P C00X 120.6(3) . . ? C00V C00P H00P 119.7 . . ? C00X C00P H00P 119.7 . . ? C00Z C00Q C015 117.9(3) . . ? C00Z C00Q C00G 122.1(3) . . ? C015 C00Q C00G 120.0(3) . . ? O003 C00R H00C 109.5 . . ? O003 C00R H00E 109.5 . . ? H00C C00R H00E 109.5 . . ? O003 C00R H00G 109.5 . . ? H00C C00R H00G 109.5 . . ? H00E C00R H00G 109.5 . . ? C019 C00S C013 119.0(3) . . ? C019 C00S C00I 121.6(3) . . ? C013 C00S C00I 119.4(3) . . ? C00H C00T C00A 121.1(3) . . ? C00H C00T Br01 120.0(2) . . ? C00A C00T Br01 118.9(2) . . ? C017 C00U C011 118.3(3) . . ? C017 C00U C00E 120.1(3) . . ? C011 C00U C00E 121.6(3) . . ? C00P C00V C009 121.4(3) . . ? C00P C00V H00V 119.3 . . ? C009 C00V H00V 119.3 . . ? C00M C00W C00K 123.4(3) . . ? C00M C00W H00W 118.3 . . ? C00K C00W H00W 118.3 . . ? C00P C00X C012 118.4(3) . . ? C00P C00X C00K 120.6(3) . . ? C012 C00X C00K 121.0(3) . . ? C012 C00Y C009 120.3(3) . . ? C012 C00Y H00Y 119.9 . . ? C009 C00Y H00Y 119.9 . . ? C00Q C00Z C013 121.1(3) . . ? C00Q C00Z H00Z 119.4 . . ? C013 C00Z H00Z 119.4 . . ? C00D C010 C00I 123.7(3) . . ? C00D C010 H010 118.2 . . ? C00I C010 H010 118.2 . . ? C00U C011 C00H 120.9(3) . . ? C00U C011 H011 119.6 . . ? C00H C011 H011 119.6 . . ? C00Y C012 C00X 121.0(3) . . ? C00Y C012 H012 119.5 . . ? C00X C012 H012 119.5 . . ? C00S C013 C00Z 120.4(3) . . ? C00S C013 H013 119.8 . . ? C00Z C013 H013 119.8 . . ? C01I C014 C00G 123.9(3) . . ? C01I C014 H014 118.0 . . ? C00G C014 H014 118.0 . . ? C00Q C015 C019 121.0(3) . . ? C00Q C015 H015 119.5 . . ? C019 C015 H015 119.5 . . ? O006 C016 H01A 109.5 . . ? O006 C016 H01B 109.5 . . ? H01A C016 H01B 109.5 . . ? O006 C016 H01C 109.5 . . ? H01A C016 H01C 109.5 . . ? H01B C016 H01C 109.5 . . ? C00A C017 C00U 121.6(3) . . ? C00A C017 H017 119.2 . . ? C00U C017 H017 119.2 . . ? C00L C018 C00G 123.7(3) . . ? C00L C018 H018 118.1 . . ? C00G C018 H018 118.1 . . ? C00S C019 C015 120.5(3) . . ? C00S C019 H019 119.8 . . ? C015 C019 H019 119.8 . . ? O007 C01A H01D 109.5 . . ? O007 C01A H01E 109.5 . . ? H01D C01A H01E 109.5 . . ? O007 C01A H01F 109.5 . . ? H01D C01A H01F 109.5 . . ? H01E C01A H01F 109.5 . . ? C00J C01B C01D 119.6(3) . . ? C00J C01B H01G 120.2 . . ? C01D C01B H01G 120.2 . . ? O005 C01C H01H 109.5 . . ? O005 C01C H01I 109.5 . . ? H01H C01C H01I 109.5 . . ? O005 C01C H01J 109.5 . . ? H01H C01C H01J 109.5 . . ? H01I C01C H01J 109.5 . . ? C01E C01D C01B 121.7(3) . . ? C01E C01D H01K 119.2 . . ? C01B C01D H01K 119.2 . . ? C01D C01E C01J 117.5(3) . . ? C01D C01E C01F 121.4(3) . . ? C01J C01E C01F 121.1(3) . . ? O008 C01F C00L 109.2(3) . . ? O008 C01F C01I 110.8(2) . . ? C00L C01F C01I 110.9(3) . . ? O008 C01F C01E 104.7(2) . . ? C00L C01F C01E 110.4(3) . . ? C01I C01F C01E 110.7(3) . . ? O004 C01G H01L 109.5 . . ? O004 C01G H01M 109.5 . . ? H01L C01G H01M 109.5 . . ? O004 C01G H01N 109.5 . . ? H01L C01G H01N 109.5 . . ? H01M C01G H01N 109.5 . . ? C01J C01H C00J 119.0(3) . . ? C01J C01H H01O 120.5 . . ? C00J C01H H01O 120.5 . . ? C014 C01I C01F 124.8(3) . . ? C014 C01I H01P 117.6 . . ? C01F C01I H01P 117.6 . . ? C01H C01J C01E 121.4(3) . . ? C01H C01J H01Q 119.3 . . ? C01E C01J H01Q 119.3 . . ? O008 C01K H01R 109.5 . . ? O008 C01K H01S 109.5 . . ? H01R C01K H01S 109.5 . . ? O008 C01K H01T 109.5 . . ? H01R C01K H01T 109.5 . . ? H01S C01K H01T 109.5 . . ? _shelx_res_file ; TITL ZK72_final_0m_a.res in P2(1)/c ZK72_final_0m_a.res created by SHELXL-2018/3 at 11:47:10 on 12-Nov-2020 REM Old TITL Integration of ZK72_final REM SHELXT solution in P2(1)/c REM R1 0.114, Rweak 0.008, Alpha 0.037, Orientation a'=c, b'=-b, c'=a REM Formula found by SHELXT: C48 Br2 O6 CELL 0.71073 45.8871 6.8800 12.5759 90.000 91.572 90.000 ZERR 4.000 0.0056 0.0008 0.0016 0.000 0.002 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H BR O UNIT 192 184 8 24 ACTA TEMP -173.150 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 WGHT 0.100000 FVAR 0.23311 BR01 3 0.011900 -0.073714 0.210796 11.00000 0.01624 0.01897 = 0.02040 0.00507 0.00108 -0.00241 BR02 3 0.490430 0.466797 0.660629 11.00000 0.02089 0.05157 = 0.02757 0.00940 -0.00409 -0.00172 O003 4 0.158624 0.890745 0.040137 11.00000 0.01111 0.01296 = 0.01820 0.00209 -0.00124 -0.00184 O004 4 0.337317 1.110078 0.233693 11.00000 0.01305 0.01926 = 0.01715 0.00521 -0.00087 -0.00085 O005 4 0.198811 0.104681 0.391434 11.00000 0.01162 0.01583 = 0.01879 0.00398 -0.00151 -0.00434 O006 4 0.298339 0.224236 0.498177 11.00000 0.01117 0.01721 = 0.01979 0.00848 -0.00354 -0.00077 O007 4 0.057108 0.723824 -0.045526 11.00000 0.01117 0.01789 = 0.02627 0.01008 -0.00424 -0.00034 O008 4 0.438917 1.185024 0.351895 11.00000 0.01588 0.02868 = 0.02489 0.00079 0.00214 -0.00914 C009 1 0.161400 0.608573 0.148304 11.00000 0.00856 0.01378 = 0.01391 -0.00378 0.00175 0.00036 C00A 1 0.058395 0.196964 0.197754 11.00000 0.01493 0.01735 = 0.01466 0.00018 -0.00323 0.00259 AFIX 43 H00A 2 0.066115 0.131990 0.258943 11.00000 -1.20000 AFIX 0 C00B 1 0.088131 0.754706 0.112938 11.00000 0.01528 0.01148 = 0.01518 0.00265 0.00513 0.00392 AFIX 43 H00B 2 0.073557 0.807843 0.156599 11.00000 -1.20000 AFIX 0 C00C 1 0.141240 0.727317 0.074368 11.00000 0.00878 0.01380 = 0.01410 -0.00059 0.00239 -0.00149 C00D 1 0.243204 0.195138 0.303342 11.00000 0.01554 0.01059 = 0.01099 -0.00009 -0.00012 0.00165 AFIX 43 H00D 2 0.239640 0.119896 0.240993 11.00000 -1.20000 AFIX 0 C00E 1 0.078439 0.625482 0.022222 11.00000 0.00958 0.01609 = 0.01829 0.00244 -0.00056 -0.00030 C00F 1 0.131524 0.607663 -0.021111 11.00000 0.01182 0.01525 = 0.01082 0.00090 0.00014 0.00305 AFIX 43 H00F 2 0.145974 0.563246 -0.068021 11.00000 -1.20000 AFIX 0 C00G 1 0.355031 0.990543 0.305740 11.00000 0.01459 0.01806 = 0.01554 0.00197 -0.00061 -0.00022 C00H 1 0.020956 0.228364 0.060425 11.00000 0.01078 0.01893 = 0.01393 -0.00333 -0.00176 0.00082 AFIX 43 H00H 2 0.003189 0.185014 0.027912 11.00000 -1.20000 AFIX 0 C00I 1 0.279767 0.342974 0.429206 11.00000 0.00754 0.01583 = 0.01507 0.00201 -0.00316 -0.00126 C00J 1 0.467331 0.642773 0.580083 11.00000 0.01318 0.03732 = 0.01571 0.00163 0.00520 -0.00306 C00K 1 0.217085 0.266656 0.361745 11.00000 0.00992 0.01434 = 0.01398 -0.00049 0.00153 -0.00144 C00L 1 0.392676 1.125323 0.432649 11.00000 0.01669 0.02049 = 0.01387 -0.00404 0.00273 -0.00456 AFIX 43 H00L 2 0.396828 1.199571 0.494928 11.00000 -1.20000 AFIX 0 C00M 1 0.253819 0.413818 0.489165 11.00000 0.01706 0.01561 = 0.00924 -0.00022 -0.00031 -0.00230 AFIX 43 H00M 2 0.257477 0.486888 0.552225 11.00000 -1.20000 AFIX 0 C00N 1 0.103953 0.561363 -0.042935 11.00000 0.01783 0.01448 = 0.01113 -0.00161 -0.00352 0.00095 AFIX 43 H00N 2 0.099946 0.482556 -0.103620 11.00000 -1.20000 AFIX 0 C00O 1 0.115666 0.799202 0.135883 11.00000 0.01548 0.01106 = 0.01119 0.00022 0.00063 0.00021 AFIX 43 H00O 2 0.119554 0.881946 0.195062 11.00000 -1.20000 AFIX 0 C00P 1 0.174788 0.301310 0.227807 11.00000 0.01370 0.01269 = 0.01803 -0.00218 -0.00103 -0.00031 AFIX 43 H00P 2 0.171304 0.165849 0.234741 11.00000 -1.20000 AFIX 0 C00Q 1 0.334862 0.826690 0.338391 11.00000 0.01220 0.01781 = 0.01441 -0.00048 0.00284 0.00048 C00R 1 0.143797 1.018643 -0.031788 11.00000 0.01735 0.01798 = 0.01911 0.00434 0.00086 -0.00058 AFIX 137 H00C 2 0.139641 0.950917 -0.099063 11.00000 -1.50000 H00E 2 0.156070 1.132260 -0.044879 11.00000 -1.50000 H00G 2 0.125459 1.060907 -0.000998 11.00000 -1.50000 AFIX 0 C00S 1 0.299189 0.514605 0.399647 11.00000 0.01331 0.01505 = 0.01154 0.00114 0.00144 0.00109 C00T 1 0.032210 0.137087 0.150249 11.00000 0.01404 0.01103 = 0.01572 -0.00331 0.00314 0.00165 C00U 1 0.062274 0.448669 0.064862 11.00000 0.01190 0.01225 = 0.01342 -0.00140 0.00127 0.00334 C00V 1 0.157173 0.411275 0.159920 11.00000 0.00625 0.01480 = 0.01764 -0.00375 -0.00166 -0.00163 AFIX 43 H00V 2 0.141841 0.349513 0.120474 11.00000 -1.20000 AFIX 0 C00W 1 0.226084 0.381136 0.459916 11.00000 0.01512 0.01655 = 0.01016 -0.00108 0.00183 -0.00085 AFIX 43 H00W 2 0.211226 0.432403 0.502960 11.00000 -1.20000 AFIX 0 C00X 1 0.197655 0.387923 0.286225 11.00000 0.00712 0.02022 = 0.01100 -0.00139 0.00233 0.00066 C00Y 1 0.184228 0.696198 0.206235 11.00000 0.01227 0.01579 = 0.01751 -0.00296 -0.00039 -0.00170 AFIX 43 H00Y 2 0.187546 0.831890 0.199547 11.00000 -1.20000 AFIX 0 C00Z 1 0.310283 0.774414 0.277297 11.00000 0.01299 0.01719 = 0.01258 0.00057 -0.00111 -0.00063 AFIX 43 H00Z 2 0.305585 0.844644 0.214085 11.00000 -1.20000 AFIX 0 C010 1 0.270565 0.228385 0.331644 11.00000 0.01549 0.01228 = 0.01269 0.00198 0.00291 0.00093 AFIX 43 H010 2 0.285358 0.177386 0.288219 11.00000 -1.20000 AFIX 0 C011 1 0.035999 0.384866 0.018107 11.00000 0.01021 0.01714 = 0.01322 0.00066 -0.00077 0.00030 AFIX 43 H011 2 0.028300 0.449103 -0.043350 11.00000 -1.20000 AFIX 0 C012 1 0.202241 0.584990 0.274104 11.00000 0.01227 0.01860 = 0.01285 -0.00210 -0.00225 -0.00224 AFIX 43 H012 2 0.217856 0.645956 0.312411 11.00000 -1.20000 AFIX 0 C013 1 0.292544 0.621342 0.307297 11.00000 0.01279 0.01575 = 0.01282 -0.00071 -0.00301 -0.00155 AFIX 43 H013 2 0.275797 0.588871 0.264881 11.00000 -1.20000 AFIX 0 C014 1 0.380488 0.908233 0.246617 11.00000 0.01685 0.02251 = 0.01294 0.00103 0.00129 0.00118 AFIX 43 H014 2 0.376439 0.836973 0.183215 11.00000 -1.20000 AFIX 0 C015 1 0.341042 0.720675 0.431510 11.00000 0.01074 0.02155 = 0.01724 0.00181 -0.00318 -0.00153 AFIX 43 H015 2 0.357589 0.754094 0.474756 11.00000 -1.20000 AFIX 0 C016 1 0.285664 0.047291 0.533008 11.00000 0.01616 0.01813 = 0.02250 0.00703 -0.00118 -0.00109 AFIX 137 H01A 2 0.280258 -0.032825 0.471126 11.00000 -1.50000 H01B 2 0.268229 0.076055 0.573462 11.00000 -1.50000 H01C 2 0.299779 -0.023179 0.578416 11.00000 -1.50000 AFIX 0 C017 1 0.073008 0.352160 0.154723 11.00000 0.01254 0.01675 = 0.01827 -0.00115 -0.00326 -0.00213 AFIX 43 H017 2 0.090843 0.394066 0.187319 11.00000 -1.20000 AFIX 0 C018 1 0.365116 1.108708 0.401070 11.00000 0.01844 0.01517 = 0.01386 0.00020 0.00253 -0.00275 AFIX 43 H018 2 0.350808 1.174841 0.440549 11.00000 -1.20000 AFIX 0 C019 1 0.323232 0.566609 0.461668 11.00000 0.01114 0.02103 = 0.01332 0.00204 -0.00223 0.00035 AFIX 43 H019 2 0.327699 0.497116 0.525326 11.00000 -1.20000 AFIX 0 C01A 1 0.066868 0.896683 -0.095596 11.00000 0.01566 0.02055 = 0.02523 0.01021 -0.00230 -0.00189 AFIX 137 H01D 2 0.083815 0.866994 -0.138487 11.00000 -1.50000 H01E 2 0.072337 0.992946 -0.041184 11.00000 -1.50000 H01F 2 0.051172 0.949095 -0.141583 11.00000 -1.50000 AFIX 0 C01B 1 0.443290 0.576032 0.522850 11.00000 0.01678 0.03109 = 0.02405 -0.00032 -0.00051 -0.00433 AFIX 43 H01G 2 0.437847 0.443026 0.526505 11.00000 -1.20000 AFIX 0 C01C 1 0.212403 -0.030398 0.462411 11.00000 0.01265 0.01839 = 0.01590 0.00468 -0.00045 -0.00091 AFIX 137 H01H 2 0.199408 -0.141532 0.472485 11.00000 -1.50000 H01I 2 0.216460 0.032720 0.531091 11.00000 -1.50000 H01J 2 0.230717 -0.075547 0.432611 11.00000 -1.50000 AFIX 0 C01D 1 0.427164 0.703852 0.460134 11.00000 0.01238 0.03311 = 0.02042 -0.00464 -0.00066 -0.00539 AFIX 43 H01K 2 0.410459 0.657330 0.421766 11.00000 -1.20000 AFIX 0 C01E 1 0.434744 0.898115 0.451808 11.00000 0.01010 0.02774 = 0.01683 -0.00255 0.00352 -0.00299 C01F 1 0.418129 1.034781 0.376921 11.00000 0.01181 0.02788 = 0.01735 -0.00155 0.00280 -0.00667 C01G 1 0.351444 1.281840 0.197943 11.00000 0.01857 0.02157 = 0.02391 0.00683 -0.00105 -0.00210 AFIX 137 H01L 2 0.370322 1.247516 0.168547 11.00000 -1.50000 H01M 2 0.354473 1.371216 0.257910 11.00000 -1.50000 H01N 2 0.339244 1.344787 0.142811 11.00000 -1.50000 AFIX 0 C01H 1 0.475177 0.837386 0.576744 11.00000 0.01461 0.04475 = 0.02082 -0.00124 -0.00391 -0.00683 AFIX 43 H01O 2 0.491587 0.883313 0.617025 11.00000 -1.20000 AFIX 0 C01I 1 0.408004 0.929469 0.277833 11.00000 0.01784 0.02322 = 0.01246 0.00047 0.00545 -0.00200 AFIX 43 H01P 2 0.422478 0.874156 0.234516 11.00000 -1.20000 AFIX 0 C01J 1 0.458735 0.963700 0.513821 11.00000 0.02198 0.02610 = 0.02699 -0.00475 0.00002 -0.00819 AFIX 43 H01Q 2 0.463777 1.097587 0.512532 11.00000 -1.20000 AFIX 0 C01K 1 0.429669 1.320242 0.273465 11.00000 0.02232 0.02832 = 0.02847 0.00172 0.00207 -0.00796 AFIX 137 H01R 2 0.427125 1.253798 0.204908 11.00000 -1.50000 H01S 2 0.444369 1.422700 0.267457 11.00000 -1.50000 H01T 2 0.411098 1.378038 0.293617 11.00000 -1.50000 AFIX 0 HKLF 4 REM ZK72_final_0m_a.res in P2(1)/c REM wR2 = 0.145368, GooF = S = 1.05267, Restrained GooF = 1.05267 for all data REM R1 = 0.045366 for 6829 Fo > 4sig(Fo) and 0.062341 for all 8353 data REM 511 parameters refined using 0 restraints END WGHT 0.0407 6.2638 REM Highest difference peak 0.497, deepest hole -1.130, 1-sigma level 0.086 Q1 1 0.4045 1.0760 0.4048 11.00000 0.05 0.50 Q2 1 0.2214 0.3396 0.4101 11.00000 0.05 0.48 Q3 1 0.2721 0.2848 0.3842 11.00000 0.05 0.45 Q4 1 0.4143 0.9793 0.3308 11.00000 0.05 0.42 Q5 1 0.2978 0.5782 0.3538 11.00000 0.05 0.40 Q6 1 0.2054 0.3320 0.3282 11.00000 0.05 0.38 Q7 1 0.3449 1.0559 0.2726 11.00000 0.05 0.37 Q8 1 0.0910 0.6126 -0.0055 11.00000 0.05 0.36 Q9 1 0.1050 0.7947 0.1009 11.00000 0.05 0.35 Q10 1 0.4472 0.9296 0.4835 11.00000 0.05 0.34 Q11 1 0.1373 0.6696 0.0316 11.00000 0.05 0.34 Q12 1 0.1490 0.8107 0.0590 11.00000 0.05 0.34 Q13 1 0.0470 0.4258 0.0501 11.00000 0.05 0.33 Q14 1 0.2916 0.4209 0.4144 11.00000 0.05 0.33 Q15 1 0.2989 0.7091 0.3119 11.00000 0.05 0.33 Q16 1 0.3095 0.0467 0.6408 11.00000 0.05 0.33 Q17 1 0.1862 0.3565 0.2562 11.00000 0.05 0.33 Q18 1 0.1298 0.7897 0.0987 11.00000 0.05 0.33 Q19 1 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17.10 2.90 8 -1 -4 19.13 2.95 8 -1 -4 20.30 2.70 -8 -1 4 16.35 3.20 8 -1 -4 11.83 2.16 -8 -1 4 16.65 1.68 8 -1 -4 17.46 2.45 -8 1 3 2076.67 77.46 8 1 -3 2008.32 76.41 -8 1 3 1986.91 78.05 8 1 -3 2020.07 77.87 -8 1 3 2102.43 77.08 8 1 -3 2072.95 77.83 -8 -1 3 2014.53 77.79 -8 -1 3 2106.99 77.77 -8 -1 3 2136.19 76.47 8 -1 -3 2129.80 77.88 8 -1 -3 2031.71 77.31 8 -1 -3 2012.82 76.85 -8 1 2 1940.46 74.35 -8 1 2 1900.97 74.24 -8 1 2 1972.84 74.00 8 1 -2 2012.42 73.08 8 1 -2 2004.50 74.16 8 1 -2 1973.08 74.24 -8 1 2 2021.40 73.45 8 1 -2 1793.77 74.23 8 1 -2 1950.48 74.20 -8 -1 2 2021.32 73.05 -8 -1 2 1898.73 74.22 8 -1 -2 1998.71 74.57 8 -1 -2 2002.51 73.88 -8 -1 2 1979.47 74.34 8 -1 -2 2006.79 74.24 -8 -1 2 1953.28 74.11 8 -1 -2 2032.32 73.40 -8 1 1 262.65 11.05 8 1 -1 256.07 10.86 8 1 -1 259.10 10.88 -8 1 1 250.75 10.49 8 1 -1 261.46 11.01 8 1 -1 263.98 11.22 -8 1 1 254.21 11.06 8 1 -1 272.49 10.60 8 1 -1 263.36 10.30 -8 1 1 259.93 11.51 8 -1 -1 279.98 11.61 8 -1 -1 258.90 10.91 -8 -1 1 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3 -2 16.99 3.65 -10 3 2 6.11 3.59 -10 3 2 15.04 1.70 -10 3 2 9.65 4.01 10 -3 -2 12.63 4.11 10 -3 -2 12.15 3.64 -10 -3 2 12.81 3.78 10 -3 -2 13.60 1.93 -10 -3 2 8.91 3.26 -10 -3 2 13.89 2.18 -10 3 1 135.70 8.38 -10 3 1 118.45 8.85 -10 3 1 141.70 6.18 10 3 -1 123.55 7.46 10 3 -1 128.19 7.72 -10 -3 1 130.45 8.24 10 -3 -1 135.86 8.52 -10 -3 1 140.61 7.61 -10 -3 1 127.92 6.92 10 -3 -1 134.53 6.68 10 -3 -1 129.01 8.25 -10 3 0 291.01 14.94 -10 3 0 320.06 13.08 10 3 0 316.97 13.48 10 3 0 324.30 14.13 10 3 0 301.00 13.34 -10 -3 0 303.95 14.51 10 -3 0 293.47 14.73 -10 -3 0 295.65 13.67 10 -3 0 303.83 13.98 10 -3 0 316.65 13.48 -10 -3 0 304.74 13.22 10 3 1 283.45 13.57 -10 3 -1 289.80 14.56 10 3 1 294.16 13.11 10 3 1 289.37 12.46 10 -3 1 291.50 12.90 10 -3 1 295.30 13.09 -10 -3 -1 303.08 13.81 10 -3 1 303.56 14.74 -10 -3 -1 304.04 12.32 10 -3 1 304.43 13.67 -10 -3 -1 295.62 14.34 10 3 2 76.28 6.44 -10 3 -2 68.89 6.48 10 3 2 79.18 5.06 10 3 2 65.57 3.80 -10 -3 -2 84.08 7.36 10 -3 2 77.20 4.68 -10 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947.04 42.73 10 3 9 5.88 5.18 10 3 9 7.46 5.22 -10 3 -9 4.44 5.06 -10 -3 -9 3.15 6.02 10 -3 9 5.48 6.48 10 -3 9 3.36 5.65 -10 -3 -9 3.58 6.15 -10 3 -10 38.13 7.28 10 3 10 29.92 7.94 -10 3 -10 34.62 8.16 -10 -3 -10 40.14 9.74 10 -3 10 28.75 7.84 -10 -3 -10 20.69 7.79 10 -3 10 20.90 6.86 -10 3 -11 27.99 6.98 -10 3 -11 22.30 9.48 10 3 11 21.78 6.77 10 -3 11 18.78 7.75 10 -3 11 17.84 9.34 -10 -3 -11 12.82 7.95 -10 -3 -11 22.52 9.26 10 3 12 99.42 11.89 -10 3 -12 116.16 17.77 -10 3 -12 119.88 11.73 -10 -3 -12 137.63 15.03 10 -3 12 114.77 12.62 -10 -3 -12 98.07 10.46 -10 -3 -12 129.23 14.21 10 -3 12 149.85 18.67 10 3 13 63.96 11.53 -10 3 -13 69.59 10.35 -10 3 -13 76.33 16.13 -10 -3 -13 85.45 13.12 10 -3 13 68.51 11.53 -10 -3 -13 70.05 12.06 -10 -3 -13 71.14 9.95 10 -3 13 77.66 19.19 -10 3 -14 19.31 8.51 -10 -3 -14 8.99 10.67 10 -3 14 -1.09 10.09 -10 3 -15 14.51 10.24 -10 -3 -15 18.94 16.94 -10 4 13 148.74 15.33 10 -4 -13 163.52 22.26 10 -4 -13 129.46 19.12 -10 4 12 50.54 10.66 10 4 -12 43.10 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5.29 -10 -4 4 11.85 4.57 10 -4 -4 10.65 4.49 10 -4 -4 8.44 4.66 -10 -4 4 12.14 4.45 10 4 -3 0.92 3.42 -10 4 3 3.51 4.30 10 4 -3 1.72 3.04 -10 -4 3 0.36 3.30 10 -4 -3 2.34 4.54 10 -4 -3 4.02 3.74 -10 -4 3 0.32 3.73 -10 -4 3 0.80 1.76 10 4 -2 7.35 3.31 -10 4 2 2.60 1.30 10 4 -2 4.45 3.36 -10 4 2 2.83 1.71 -10 4 2 1.79 4.04 10 -4 -2 4.30 3.70 10 -4 -2 5.03 4.22 -10 -4 2 3.36 3.36 -10 -4 2 2.51 2.39 -10 -4 2 -0.07 3.30 10 -4 -2 1.45 1.62 10 4 -1 1.81 3.30 -10 4 1 -2.22 1.61 -10 4 1 5.08 4.03 -10 4 1 -2.12 1.98 10 4 -1 0.97 2.80 10 -4 -1 3.93 3.45 10 -4 -1 3.73 3.68 -10 -4 1 2.10 3.47 -10 -4 1 2.21 2.87 -10 -4 1 -4.06 2.76 10 -4 -1 -3.34 1.94 10 4 0 71.09 6.00 10 4 0 78.73 6.83 -10 4 0 95.07 8.51 10 -4 0 67.40 7.42 10 -4 0 67.63 6.60 -10 -4 0 78.77 6.61 10 -4 0 78.88 5.83 -10 -4 0 69.93 5.68 -10 -4 0 73.74 7.58 -10 4 -1 6.75 4.25 10 4 1 4.56 2.67 10 4 1 4.62 3.88 10 -4 1 5.28 3.26 10 -4 1 1.26 3.96 10 -4 1 1.77 2.92 -10 -4 -1 5.26 3.96 -10 -4 -1 3.99 2.55 -10 -4 -1 5.52 4.58 10 4 2 171.67 9.48 10 4 2 191.66 11.32 -10 4 -2 205.13 12.29 10 4 2 188.86 8.99 10 -4 2 196.49 12.09 -10 -4 -2 175.12 10.90 -10 -4 -2 181.38 11.92 -10 -4 -2 198.55 8.75 10 -4 2 193.62 10.92 10 -4 2 193.64 9.76 10 4 3 1007.01 39.94 10 4 3 1066.74 41.00 -10 4 -3 1090.41 44.25 10 4 3 1065.95 43.19 -10 -4 -3 1071.99 39.73 -10 -4 -3 1009.67 43.25 10 -4 3 1063.58 43.14 10 -4 3 1072.01 41.01 -10 -4 -3 1075.08 43.77 10 -4 3 1035.31 43.94 10 -4 3 1051.20 40.71 10 4 4 305.74 13.34 -10 4 -4 280.05 15.40 10 4 4 292.25 14.77 -10 -4 -4 264.21 15.54 10 -4 4 261.30 11.79 -10 -4 -4 279.84 15.49 10 -4 4 291.86 15.79 10 -4 4 271.23 15.28 10 4 5 787.12 33.51 10 4 5 785.46 31.73 -10 4 -5 808.38 34.69 10 -4 5 777.87 35.31 -10 -4 -5 789.89 34.84 10 -4 5 815.47 35.57 -10 -4 -5 767.00 34.52 10 4 6 70.12 8.29 -10 4 -6 64.03 8.15 10 4 6 55.37 5.68 -10 -4 -6 72.64 9.14 -10 -4 -6 52.24 8.36 10 -4 6 54.88 8.66 10 -4 6 66.68 8.25 -10 4 -7 14.56 6.08 10 4 7 6.45 6.12 -10 4 -7 20.19 7.06 -10 -4 -7 13.46 7.32 10 -4 7 13.00 6.50 -10 -4 -7 20.64 6.89 10 -4 7 18.11 7.04 -10 4 -8 23.66 8.14 10 4 8 24.10 7.14 -10 4 -8 22.46 6.95 -10 -4 -8 15.74 7.39 10 -4 8 25.89 8.19 -10 -4 -8 15.09 7.76 10 -4 8 18.54 6.35 -10 4 -9 1.29 5.21 10 4 9 9.80 7.05 -10 4 -9 7.39 7.72 -10 -4 -9 6.96 7.42 -10 -4 -9 -5.13 6.45 10 -4 9 -1.96 5.72 10 -4 9 1.69 7.65 10 4 10 48.96 9.00 -10 4 -10 28.78 8.51 -10 4 -10 44.25 8.37 10 -4 10 58.84 10.26 -10 -4 -10 39.67 9.01 10 -4 10 49.35 9.17 -10 -4 -10 34.20 9.53 -10 4 -11 82.74 11.14 10 4 11 73.27 11.35 -10 4 -11 68.36 11.34 10 -4 11 53.59 10.03 10 -4 11 77.72 11.86 -10 -4 -11 69.64 12.31 -10 -4 -11 77.72 12.19 10 4 12 68.53 11.05 -10 4 -12 87.17 11.09 -10 4 -12 75.31 14.67 -10 -4 -12 86.78 12.66 10 -4 12 81.32 16.22 10 -4 12 77.49 14.86 -10 -4 -12 53.13 13.18 -10 4 -13 -11.01 6.93 -10 -4 -13 12.79 11.94 -10 4 -14 17.52 9.19 -10 5 12 5.09 8.67 -10 5 11 -1.04 8.10 10 5 -11 -2.32 8.62 10 -5 -11 11.13 9.08 -10 -5 11 -4.87 8.09 10 5 -10 6.38 8.95 -10 5 10 5.35 7.29 10 -5 -10 7.05 10.31 -10 -5 10 4.10 8.03 10 5 -9 13.90 8.10 -10 5 9 13.04 8.69 10 -5 -9 -4.77 7.25 -10 -5 9 21.85 8.15 10 5 -8 64.06 9.63 -10 5 8 39.97 8.60 -10 -5 8 60.94 9.62 10 -5 -8 66.07 10.70 10 5 -7 6.32 4.78 10 5 -7 0.67 5.17 -10 5 7 2.21 7.22 -10 -5 7 8.66 6.69 -10 -5 7 9.57 5.37 10 -5 -7 1.49 6.68 10 -5 -7 7.94 5.23 10 5 -6 14.10 6.02 10 5 -6 7.57 4.91 -10 5 6 8.26 7.44 10 -5 -6 -1.78 4.14 -10 -5 6 -0.17 5.40 10 -5 -6 16.57 6.73 -10 -5 6 3.83 5.31 10 5 -5 77.97 9.57 -10 5 5 77.62 9.52 10 5 -5 80.88 9.25 10 -5 -5 74.65 8.60 -10 -5 5 80.02 8.94 -10 -5 5 77.52 8.73 10 -5 -5 97.82 11.20 -10 5 4 95.75 9.83 10 5 -4 88.01 8.67 10 5 -4 82.64 8.84 10 -5 -4 92.15 10.05 -10 -5 4 89.49 9.00 -10 -5 4 81.40 8.72 10 -5 -4 95.36 9.59 10 5 -3 22.50 5.22 10 5 -3 23.20 5.34 -10 5 3 31.63 7.78 10 -5 -3 25.48 6.11 -10 -5 3 23.00 5.82 10 -5 -3 28.21 5.74 -10 -5 3 22.54 5.54 10 5 -2 21.18 5.26 10 5 -2 15.41 5.27 -10 5 2 5.40 5.52 -10 -5 2 13.95 3.83 -10 -5 2 14.71 4.76 10 -5 -2 20.59 5.32 -10 -5 2 12.50 4.64 10 -5 -2 10.16 4.83 -10 5 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4 -4.03 5.06 -10 5 -4 11.20 5.79 10 -5 4 14.62 7.41 -10 -5 -4 24.56 6.57 10 -5 4 3.22 5.22 -10 -5 -4 1.40 5.68 10 5 5 137.33 11.88 -10 5 -5 126.12 12.68 -10 5 -5 145.60 13.21 -10 -5 -5 122.85 11.90 10 -5 5 115.38 11.33 10 -5 5 122.96 11.89 -10 -5 -5 158.65 13.56 10 5 6 40.92 8.25 -10 5 -6 47.48 9.41 -10 5 -6 39.10 8.97 10 -5 6 59.33 9.27 -10 -5 -6 56.98 9.61 -10 -5 -6 39.02 8.93 10 -5 6 29.57 8.84 -10 5 -7 203.19 15.95 10 5 7 191.35 17.16 -10 5 -7 211.62 17.41 10 -5 7 236.68 18.74 10 -5 7 225.45 20.16 -10 -5 -7 245.98 17.58 -10 -5 -7 234.52 17.20 10 5 8 363.64 20.65 -10 5 -8 303.17 22.95 -10 5 -8 378.20 21.26 10 -5 8 307.66 22.49 10 -5 8 326.82 23.49 -10 -5 -8 362.70 21.20 -10 -5 -8 314.88 22.04 -10 5 -9 131.01 14.62 -10 5 -9 113.10 15.15 10 5 9 112.90 13.61 -10 -5 -9 144.73 15.36 10 -5 9 105.40 14.43 10 -5 9 91.33 13.56 -10 -5 -9 96.31 13.13 -10 5 -10 9.83 9.96 10 5 10 -3.47 6.42 -10 5 -10 4.74 7.51 10 -5 10 0.50 7.63 -10 -5 -10 1.68 8.14 -10 -5 -10 7.39 8.54 10 -5 10 19.05 11.22 10 5 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7 228.26 12.27 11 -1 -7 221.22 11.80 11 -1 -7 226.25 11.31 -11 -1 7 215.52 12.29 11 1 -6 167.25 7.29 11 1 -6 156.20 7.27 -11 1 6 153.65 9.95 11 1 -6 148.62 9.53 11 1 -6 173.23 9.75 -11 1 6 152.00 8.64 11 -1 -6 153.17 8.39 11 -1 -6 154.89 9.16 -11 -1 6 147.09 9.55 -11 -1 6 168.14 9.87 11 1 -5 37.63 4.50 11 1 -5 40.32 2.82 11 1 -5 39.45 4.91 -11 1 5 36.39 5.04 -11 1 5 38.82 3.89 11 1 -5 35.83 2.60 11 -1 -5 40.73 3.80 -11 -1 5 39.92 4.60 -11 -1 5 29.94 4.27 11 -1 -5 43.71 4.83 11 1 -4 254.32 10.31 -11 1 4 260.33 13.02 -11 1 4 274.56 11.73 11 1 -4 271.21 12.46 11 1 -4 263.43 10.30 11 1 -4 249.23 12.27 -11 1 4 244.94 11.55 -11 -1 4 276.49 12.61 11 -1 -4 248.90 11.49 11 -1 -4 280.22 11.42 11 -1 -4 272.63 12.46 -11 -1 4 292.74 12.52 -11 1 3 139.79 7.75 -11 1 3 142.15 7.10 -11 1 3 137.60 6.71 11 1 -3 132.01 7.23 11 1 -3 141.12 7.62 -11 -1 3 146.18 7.61 -11 -1 3 158.83 7.80 11 -1 -3 132.82 7.60 11 -1 -3 142.53 6.86 11 -1 -3 141.96 6.52 11 1 -2 6663.65 244.35 -11 1 2 6677.86 243.80 -11 1 2 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12.62 -52 2 5 16.22 13.16 52 -2 -5 19.89 8.28 52 2 -4 33.88 11.39 -52 2 4 9.30 10.35 52 -2 -4 18.56 8.88 52 2 -3 6.79 7.95 -52 2 3 -6.93 10.32 52 2 -3 13.50 8.47 -52 -2 3 20.30 12.35 52 -2 -3 3.12 7.18 52 -2 -3 15.25 9.45 -52 2 2 74.48 13.91 52 2 -2 75.24 13.22 52 -2 -2 89.26 11.96 52 -2 -2 76.94 14.51 -52 -2 2 82.80 14.25 52 2 -1 5.95 8.05 -52 2 1 -3.19 9.03 52 -2 -1 -1.43 7.56 52 -2 -1 -0.97 7.97 -52 -2 1 3.93 9.53 52 2 0 218.89 20.02 52 -2 0 172.25 19.53 52 -2 0 214.10 20.27 -52 -2 0 196.63 18.84 52 2 1 13.75 8.79 52 -2 1 5.31 9.19 -52 -2 -1 -2.44 8.34 52 -2 1 -0.77 8.73 52 2 2 120.63 15.09 -52 -2 -2 119.69 15.74 52 -2 2 129.17 17.82 52 -2 2 179.93 20.26 -52 2 -3 74.00 13.76 52 -2 3 48.68 11.84 -52 -2 -3 44.43 12.17 52 -2 3 65.29 13.15 -52 2 -4 3.20 10.10 52 -2 4 -3.46 7.60 -52 -2 -4 2.98 10.50 -52 2 -5 137.08 17.13 52 -2 5 133.00 19.57 -52 -2 -5 153.67 19.31 52 -2 6 9.37 9.20 -52 3 5 9.71 13.33 -52 3 4 57.58 13.71 -52 3 3 6.82 10.94 52 -3 -2 2.79 7.72 52 -3 -1 11.02 8.89 52 -3 0 18.47 10.09 -52 -3 -1 34.07 15.79 52 -3 1 38.97 12.46 -52 3 -2 47.33 12.55 -52 -3 -2 28.61 15.38 52 -3 2 46.83 13.04 -52 3 -3 106.97 15.66 -52 -3 -3 86.08 17.47 -52 3 -4 -12.18 10.61 52 -4 1 9.55 9.75 52 -4 2 5.01 10.35 53 0 -6 62.07 12.26 53 0 -5 -5.22 8.69 -53 0 5 3.95 13.87 53 0 -5 6.84 10.21 53 0 -4 16.49 10.50 53 0 -4 19.17 9.43 -53 0 4 5.88 12.00 53 0 -3 1.43 7.38 -53 0 3 9.05 10.10 53 0 -3 0.83 7.76 53 0 -2 5.79 9.59 -53 0 2 4.56 10.84 53 0 -2 23.71 9.25 53 0 -1 -0.10 7.27 -53 0 1 -6.02 9.27 53 0 -1 7.92 8.56 53 0 0 12.53 8.45 -53 0 0 14.25 10.09 53 0 0 15.50 9.09 53 0 1 -4.58 7.39 53 0 1 -4.23 7.21 -53 0 -1 1.48 8.50 -53 0 -2 66.79 11.89 53 0 2 39.86 12.91 53 0 2 51.12 11.17 53 0 3 -7.66 6.70 -53 0 -5 -13.98 9.01 -53 0 -6 47.58 11.98 53 -1 -7 8.05 9.10 53 -1 -6 8.93 8.56 -53 1 5 102.05 15.81 53 1 -5 76.90 13.91 53 -1 -5 95.63 13.21 53 1 -4 2.08 8.61 53 1 -4 13.99 8.70 -53 1 4 12.96 12.56 53 -1 -4 4.26 8.41 53 -1 -4 5.43 8.20 -53 -1 4 5.16 11.56 53 1 -3 17.19 9.55 53 1 -3 3.15 8.94 -53 1 3 16.64 11.06 53 -1 -3 13.76 9.12 -53 -1 3 20.38 10.60 53 -1 -3 17.04 7.80 53 1 -2 175.56 18.06 53 1 -2 207.50 19.05 -53 1 2 163.62 18.14 -53 -1 2 177.60 18.38 53 -1 -2 199.48 19.38 53 -1 -2 171.96 17.61 -53 1 1 51.59 11.74 53 1 -1 29.81 9.83 53 1 -1 38.52 10.00 53 -1 -1 48.98 11.62 53 -1 -1 57.42 12.07 -53 -1 1 36.95 10.10 53 1 0 4.46 7.99 -53 1 0 2.55 8.99 53 -1 0 0.63 7.59 53 -1 0 3.89 8.50 -53 -1 0 19.44 10.31 53 1 1 40.24 11.25 -53 -1 -1 38.55 11.56 53 -1 1 39.50 11.45 53 -1 1 38.53 11.69 53 1 2 -0.52 8.13 53 -1 2 -4.97 7.84 53 -1 2 0.02 8.76 -53 -1 -2 1.18 8.82 53 -1 3 160.72 17.30 53 -1 3 160.71 18.30 -53 -1 -3 130.47 14.82 -53 1 -4 2.40 9.52 53 -1 4 2.92 8.86 -53 1 -5 32.93 11.28 -53 1 -6 4.33 11.58 -53 2 5 2.48 12.87 53 2 -5 14.22 10.75 53 -2 -5 8.74 8.36 -53 2 4 56.21 13.79 53 -2 -4 42.82 10.67 -53 2 3 76.42 13.77 53 -2 -3 101.69 13.76 -53 2 2 25.08 11.51 53 -2 -2 9.47 8.70 -53 -2 2 -10.31 10.96 53 -2 -2 3.18 8.17 53 -2 -1 30.24 11.23 -53 -2 1 6.88 9.78 53 -2 -1 28.74 10.21 53 -2 0 10.98 9.29 53 -2 0 10.68 9.20 -53 -2 0 14.40 11.34 -53 -2 -1 64.77 12.21 53 -2 1 51.88 12.52 53 -2 1 73.95 13.64 53 -2 2 2.73 8.70 -53 -2 -2 16.12 13.38 53 -2 2 19.37 9.20 53 -2 3 28.66 10.22 -53 -2 -3 42.31 16.30 -53 2 -4 76.07 13.74 53 -2 4 109.39 17.42 -53 -2 -4 108.94 18.27 -53 2 -5 42.24 13.62 53 -2 5 29.39 11.54 -53 3 4 93.50 15.84 53 -3 -2 126.10 16.19 53 -3 -1 10.59 8.89 53 -3 0 29.24 11.03 53 -3 1 23.77 11.40 53 -3 2 3.37 10.55 -53 3 -3 32.12 13.30 54 0 -4 64.55 13.42 -54 0 4 68.64 15.15 54 0 -4 55.48 13.86 54 0 -3 -1.86 7.80 54 0 -3 2.78 7.90 -54 0 3 1.88 11.14 54 0 -2 21.30 8.53 54 0 -2 25.15 10.50 -54 0 2 16.79 11.55 -54 0 1 8.97 10.00 54 0 -1 -9.46 6.67 54 0 -1 4.32 8.24 54 0 0 189.55 19.40 -54 0 0 214.03 19.63 54 0 0 204.17 20.39 -54 0 -1 -7.32 8.27 54 0 1 -0.10 7.43 54 0 1 2.08 8.63 -54 0 -6 32.49 11.45 54 -1 -6 79.20 13.04 54 1 -5 119.40 16.94 54 -1 -5 140.43 15.52 -54 1 4 87.82 16.31 54 1 -4 130.84 17.41 54 -1 -4 89.54 13.76 -54 1 3 155.33 19.33 54 1 -3 128.35 20.51 54 -1 -3 148.80 16.16 -54 -1 3 138.67 18.20 54 -1 -3 137.77 16.79 54 1 -2 54.29 12.29 54 1 -2 49.92 12.90 -54 1 2 51.26 12.66 -54 -1 2 50.35 11.53 54 -1 -2 51.20 10.93 54 -1 -2 59.13 13.33 54 1 -1 46.41 10.77 -54 1 1 82.52 13.96 54 1 -1 34.39 10.09 54 -1 -1 46.60 11.91 54 -1 -1 38.79 10.36 -54 -1 1 73.10 14.51 54 1 0 38.96 11.45 -54 1 0 29.71 10.53 54 -1 0 29.05 10.36 -54 -1 0 24.40 10.78 54 -1 0 23.71 9.72 54 -1 1 -1.47 8.46 54 -1 1 -9.98 7.88 -54 -1 -1 -4.31 9.38 -54 -1 -2 1.05 9.61 54 -1 2 4.50 8.09 54 -1 2 2.02 9.01 -54 -1 -3 117.62 14.51 54 -1 3 123.09 16.57 -54 1 -5 58.78 13.99 54 2 -5 -3.83 9.47 54 -2 -5 14.86 9.41 -54 2 4 65.57 15.56 54 2 -4 52.34 11.96 54 -2 -4 52.99 11.21 -54 2 3 16.87 12.31 54 -2 -3 4.52 8.38 -54 2 2 14.93 10.94 54 -2 -2 3.85 8.46 54 -2 -1 5.92 8.75 -54 -2 1 -2.01 9.46 54 -2 -1 5.49 9.30 54 -2 0 308.93 25.03 -54 -2 0 274.56 23.41 54 -2 0 249.46 24.29 54 -2 1 31.56 10.73 54 -2 1 20.92 10.50 -54 -2 -1 29.78 10.64 -54 -2 -2 1.98 9.52 54 -2 2 1.99 9.66 -54 -2 -3 115.51 18.09 54 -2 3 144.15 18.85 -54 2 -4 27.51 13.14 54 -2 4 65.15 13.38 -54 -2 -4 40.70 12.97 -54 3 4 59.90 16.42 54 -3 -2 6.77 9.27 54 -3 -1 -4.30 8.53 54 -3 0 21.88 11.59 54 -3 1 8.10 9.64 -54 3 -3 33.78 14.71 55 0 -4 12.25 9.46 55 0 -3 7.18 8.49 55 0 -3 -4.19 7.55 -55 0 3 8.36 9.71 55 0 -2 29.74 9.71 55 0 -2 15.58 10.28 -55 0 2 28.93 11.37 -55 0 1 13.16 9.22 55 0 -1 1.06 7.60 55 0 -1 -5.11 7.34 -55 0 0 56.73 12.96 55 0 0 32.39 10.38 55 0 1 11.85 9.00 -55 0 -1 1.40 9.41 55 -1 -5 -4.20 7.87 -55 1 4 -6.46 10.24 55 1 -4 3.48 10.16 55 -1 -4 11.53 9.07 -55 1 3 -1.61 11.47 55 1 -3 1.96 9.39 55 -1 -3 8.55 8.40 55 1 -2 2.76 8.49 -55 1 2 -4.19 10.50 55 -1 -2 -0.21 8.80 -55 -1 2 -4.76 9.17 55 -1 -2 1.47 8.72 -55 1 1 50.41 11.99 55 -1 -1 57.12 13.30 -55 -1 1 70.82 13.85 55 -1 -1 24.90 9.82 55 -1 0 9.99 9.14 -55 -1 0 13.86 11.10 55 -1 0 24.00 10.52 -55 -1 -1 64.50 13.03 55 -1 1 88.36 14.74 55 -1 2 -2.77 7.84 -55 -1 -2 1.03 8.92 55 -1 3 48.33 12.65 -55 2 4 25.84 13.83 55 -2 -4 39.04 10.43 -55 2 3 1.71 11.01 55 -2 -3 -4.72 7.63 -55 2 2 -1.06 9.36 55 -2 -2 2.46 8.88 55 -2 -1 19.14 9.94 55 -2 0 7.85 9.30 -55 -2 0 8.42 13.04 -55 -2 -1 223.90 22.00 55 -2 1 222.60 23.17 -55 -2 -2 -2.92 11.34 55 -2 2 7.00 9.64 55 -2 3 3.06 9.60 -55 -2 -3 13.44 11.52 -55 -2 -4 107.17 18.40 55 -3 -1 2.24 9.17 55 -3 0 45.10 12.15 -56 0 3 -5.03 11.64 56 0 -3 -0.46 9.12 -56 0 2 63.05 15.10 56 0 -2 42.29 12.57 -56 0 1 10.90 12.36 56 0 -1 5.47 7.81 56 0 0 30.30 11.23 -56 0 0 22.89 9.87 -56 0 -1 5.83 9.70 56 1 -3 496.25 31.08 -56 1 3 430.78 30.15 -56 1 2 17.84 11.57 56 1 -2 1.24 7.98 -56 1 1 73.67 13.91 56 -1 -1 52.29 12.00 -56 -1 1 83.44 15.09 -56 -1 0 1.05 10.57 56 -1 0 6.96 9.16 56 -1 1 7.04 9.76 -56 -1 -1 7.17 10.48 56 -1 2 4.36 9.21 -56 -1 -2 3.10 10.16 56 -2 -4 67.46 12.11 -56 2 3 6.89 10.28 56 -2 -3 4.40 8.72 56 -2 -2 22.22 10.10 56 -2 -1 8.48 10.35 -57 0 2 2.03 11.22 57 0 -2 1.78 9.87 57 0 -1 -2.84 7.55 -57 0 1 0.43 11.04 -57 0 0 54.33 13.12 57 0 0 87.08 15.38 57 1 -3 4.58 9.99 -57 1 3 18.17 12.85 57 1 -2 55.95 12.63 -57 1 2 77.58 15.52 -57 1 1 43.37 12.75 -57 -1 0 13.36 11.54 57 -1 0 13.78 9.47 57 -1 1 85.99 15.13 -57 -1 -1 71.57 13.43 57 -1 2 16.87 9.87 -57 -1 -2 24.07 11.16 -57 2 3 54.04 14.91 -58 0 1 -5.36 11.08 58 0 -1 -9.61 8.05 58 0 0 184.04 20.10 -58 0 0 174.11 19.75 -58 1 2 13.44 12.76 -58 -1 -1 32.97 12.31 -58 -1 -2 -6.75 10.56 58 -1 2 -2.33 8.99 -59 0 0 15.24 11.68 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 35305 ####################################################################### # # 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_cu_Esser_DW_351_0m_a _database_code_depnum_ccdc_archive 'CCDC 2057460' loop_ _audit_author_name _audit_author_address 'Mathias Hermann' ;University of Freiburg Germany ; _audit_update_record ; 2021-01-20 deposited with the CCDC. 2021-06-21 downloaded from the CCDC. ; _audit_creation_method ; FinalCif V84 by Daniel Kratzert, Freiburg 2021, https://github.com/dkratzert/FinalCif ; _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C81 H76' _chemical_formula_moiety 'C70 H52, C6 H12, C5 H12' _chemical_formula_weight 1049.41 _chemical_melting_point ? _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _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+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 17.0179(16) _cell_length_b 18.630(2) _cell_length_c 38.286(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 12138(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9930 _cell_measurement_theta_min 2.305 _cell_measurement_theta_max 48.2835 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_recrystallization_method 'slow evaporation of a solution of a mixture of n-pentane, cyclohexane anddichloromethane' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.148 _exptl_crystal_F_000 4496 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.110 _vrf_PLAT340_cu_Esser_DW_351_0m_a ; PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01087 Ang. RESPONSE: Although Cu radiation and a modern x-ray source were used, a higher resolution could not be obtained because of light, weak scattering atoms in the structure, disordered solvent molecules, and a relatively flexible main molecule. ; _vrf_THETM01_cu_Esser_DW_351_0m_a ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: Although Cu radiation and a modern x-ray source were used, a higher resolution could not be obtained because of light, weak scattering atoms in the structure, disordered solvent molecules, and a relatively flexible main molecule. ; _exptl_crystal_size_min 0.010 _exptl_absorpt_coefficient_mu 0.483 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.604 _exptl_absorpt_correction_T_max 0.7507 _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min 0.944 _shelx_estimated_absorpt_T_max 0.995 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_ambient_environment N~2~ _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.1 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Cu' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 154610 _diffrn_reflns_av_unetI/netI 0.0697 _diffrn_reflns_av_R_equivalents 0.1669 _diffrn_reflns_theta_min 2.308 _diffrn_reflns_theta_max 54.928 _diffrn_reflns_theta_full 54.928 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measured_fraction_theta_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_point_group_measured_fraction_full 0.980 _reflns_number_total 7451 _reflns_number_gt 4229 _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 'Bruker BIS V6.2.12/2019-08-12' _computing_cell_refinement 'SAINT V8.40A' _computing_data_reduction 'SAINT V8.40A' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; n-pentane was disordered on two positions and modelled with DSR. Displacement parameter restraints were applied on the whole molecule. ; _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^)+(0.1099P)^2^+28.5654P] 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_number_reflns 7451 _refine_ls_number_parameters 787 _refine_ls_number_restraints 307 _refine_ls_R_factor_all 0.1683 _refine_ls_R_factor_gt 0.0990 _refine_ls_wR_factor_ref 0.2878 _refine_ls_wR_factor_gt 0.2441 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.419 _refine_diff_density_min -0.273 _refine_diff_density_rms 0.063 _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.00040(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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_ _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 C1 C 0.7505(5) 0.5703(4) 0.8415(2) 0.079(2) Uani 1 1 d . . . . . C2 C 0.6726(5) 0.5471(5) 0.8428(2) 0.092(3) Uani 1 1 d . . . . . H2 H 0.660422 0.498451 0.837725 0.110 Uiso 1 1 calc R U . . . C3 C 0.6128(5) 0.5944(4) 0.8514(2) 0.091(2) Uani 1 1 d . . . . . H3 H 0.560227 0.577354 0.852284 0.109 Uiso 1 1 calc R U . . . C4 C 0.6276(4) 0.6652(4) 0.85863(19) 0.073(2) Uani 1 1 d . . . . . C5 C 0.7061(5) 0.6830(4) 0.8640(2) 0.084(2) Uani 1 1 d . . . . . H5 H 0.718724 0.728368 0.873881 0.101 Uiso 1 1 calc R U . . . C6 C 0.7654(5) 0.6367(5) 0.8555(2) 0.088(2) Uani 1 1 d . . . . . H6 H 0.818259 0.650958 0.859326 0.105 Uiso 1 1 calc R U . . . C7 C 0.8064(4) 0.5317(4) 0.8178(2) 0.075(2) Uani 1 1 d . . . . . C8 C 0.8653(4) 0.5685(4) 0.8008(2) 0.086(2) Uani 1 1 d . . . . . H8 H 0.885661 0.611155 0.810899 0.103 Uiso 1 1 calc R U . . . C9 C 0.8957(4) 0.5446(4) 0.7689(2) 0.077(2) Uani 1 1 d . . . . . H9 H 0.935831 0.571435 0.757687 0.093 Uiso 1 1 calc R U . . . C10 C 0.8679(4) 0.4820(4) 0.7536(2) 0.067(2) Uani 1 1 d . . . . . C11 C 0.8186(4) 0.4397(4) 0.7733(2) 0.079(2) Uani 1 1 d . . . . . H11 H 0.803925 0.393575 0.764964 0.095 Uiso 1 1 calc R U . . . C12 C 0.7900(5) 0.4638(4) 0.8050(2) 0.084(2) Uani 1 1 d . . . . . H12 H 0.758063 0.432550 0.818584 0.100 Uiso 1 1 calc R U . . . C13 C 0.5657(4) 0.7190(4) 0.8523(2) 0.075(2) Uani 1 1 d . . . . . C14 C 0.4868(5) 0.6993(4) 0.8493(2) 0.083(2) Uani 1 1 d . . . . . H14 H 0.468806 0.657281 0.860877 0.100 Uiso 1 1 calc R U . . . C15 C 0.4343(5) 0.7396(5) 0.8298(2) 0.087(2) Uani 1 1 d . . . . . H15 H 0.381408 0.723724 0.828007 0.105 Uiso 1 1 calc R U . . . C16 C 0.4561(4) 0.8023(4) 0.8128(2) 0.078(2) Uani 1 1 d . . . . . C17 C 0.5313(5) 0.8275(4) 0.8208(2) 0.085(2) Uani 1 1 d . . . . . H17 H 0.546755 0.873842 0.812945 0.102 Uiso 1 1 calc R U . . . C18 C 0.5842(5) 0.7861(4) 0.8399(2) 0.083(2) Uani 1 1 d . . . . . H18 H 0.635003 0.804961 0.844566 0.100 Uiso 1 1 calc R U . . . C19 C 0.8726(4) 0.4713(4) 0.7152(2) 0.067(2) Uani 1 1 d . . . . . C20 C 0.8881(4) 0.5302(4) 0.6940(2) 0.075(2) Uani 1 1 d . . . . . H20 H 0.910900 0.572106 0.703824 0.090 Uiso 1 1 calc R U . . . C21 C 0.8705(4) 0.5284(4) 0.6582(2) 0.077(2) Uani 1 1 d . . . . . H21 H 0.882754 0.568806 0.644105 0.093 Uiso 1 1 calc R U . . . C22 C 0.8353(4) 0.4681(4) 0.6429(2) 0.0676(19) Uani 1 1 d . . . . . C23 C 0.8310(4) 0.4070(4) 0.6633(3) 0.083(2) Uani 1 1 d . . . . . H23 H 0.816328 0.362660 0.652884 0.100 Uiso 1 1 calc R U . . . C24 C 0.8482(5) 0.4095(4) 0.6990(2) 0.083(2) Uani 1 1 d . . . . . H24 H 0.842703 0.366985 0.712552 0.099 Uiso 1 1 calc R U . . . C25 C 0.4144(4) 0.8308(4) 0.7817(2) 0.078(2) Uani 1 1 d . . . . . C26 C 0.3723(4) 0.7807(4) 0.7607(3) 0.085(2) Uani 1 1 d . . . . . H26 H 0.354121 0.736853 0.770458 0.102 Uiso 1 1 calc R U . . . C27 C 0.3582(4) 0.7965(5) 0.7259(3) 0.085(2) Uani 1 1 d . . . . . H27 H 0.329330 0.763321 0.712086 0.102 Uiso 1 1 calc R U . . . C28 C 0.3852(4) 0.8598(4) 0.7104(3) 0.078(2) Uani 1 1 d . . . . . C29 C 0.4168(4) 0.9114(4) 0.7330(3) 0.079(2) Uani 1 1 d . . . . . H29 H 0.429519 0.957466 0.724052 0.095 Uiso 1 1 calc R U . . . C30 C 0.4300(4) 0.8975(4) 0.7681(3) 0.080(2) Uani 1 1 d . . . . . H30 H 0.449973 0.934311 0.782782 0.096 Uiso 1 1 calc R U . . . C31 C 0.7941(4) 0.4773(3) 0.6086(2) 0.0638(19) Uani 1 1 d . . . . . C32 C 0.8090(4) 0.5379(4) 0.58776(19) 0.067(2) Uani 1 1 d . . . . . H32 H 0.858884 0.560839 0.588478 0.080 Uiso 1 1 calc R U . . . C33 C 0.7500(4) 0.5639(3) 0.56607(18) 0.0588(17) Uani 1 1 d . . . . . C34 C 0.6762(3) 0.5283(4) 0.56410(18) 0.0606(18) Uani 1 1 d . . . . . C35 C 0.6668(4) 0.4625(4) 0.57987(19) 0.0672(19) Uani 1 1 d . . . . . H35 H 0.621156 0.434400 0.575766 0.081 Uiso 1 1 calc R U . . . C36 C 0.7259(4) 0.4381(3) 0.6020(2) 0.071(2) Uani 1 1 d . . . . . H36 H 0.719505 0.392791 0.612986 0.085 Uiso 1 1 calc R U . . . C37 C 0.3953(4) 0.8628(4) 0.6718(2) 0.075(2) Uani 1 1 d . . . . . C38 C 0.3512(4) 0.8197(4) 0.6495(2) 0.079(2) Uani 1 1 d . . . . . H38 H 0.303056 0.799971 0.657668 0.095 Uiso 1 1 calc R U . . . C39 C 0.3757(4) 0.8051(4) 0.6160(2) 0.073(2) Uani 1 1 d . . . . . H39 H 0.343597 0.776963 0.600981 0.087 Uiso 1 1 calc R U . . . C40 C 0.4479(4) 0.8314(4) 0.6039(2) 0.073(2) Uani 1 1 d . . . . . C41 C 0.4842(4) 0.8827(4) 0.6240(2) 0.078(2) Uani 1 1 d . . . . . H41 H 0.526879 0.908927 0.614413 0.094 Uiso 1 1 calc R U . . . C42 C 0.4606(5) 0.8972(4) 0.6577(3) 0.086(2) Uani 1 1 d . . . . . H42 H 0.489018 0.930883 0.671426 0.103 Uiso 1 1 calc R U . . . C43 C 0.7434(3) 0.6376(3) 0.55217(17) 0.0586(17) Uani 1 1 d . . . . . C44 C 0.6660(4) 0.6496(3) 0.54556(17) 0.0595(18) Uani 1 1 d . . . . . C45 C 0.6208(4) 0.5848(3) 0.55272(17) 0.0597(17) Uani 1 1 d . . . . . C46 C 0.8118(4) 0.6884(3) 0.5517(2) 0.0632(19) Uani 1 1 d . . . . . C47 C 0.8651(4) 0.6861(4) 0.5239(2) 0.070(2) Uani 1 1 d . . . . . C48 C 0.9317(4) 0.7294(4) 0.5255(2) 0.072(2) Uani 1 1 d . . . . . H48 H 0.967575 0.728488 0.506481 0.087 Uiso 1 1 calc R U . . . C49 C 0.9478(4) 0.7732(4) 0.5533(2) 0.0650(19) Uani 1 1 d . . . . . C50 C 0.8934(4) 0.7750(3) 0.58063(19) 0.0644(19) Uani 1 1 d . . . . . H50 H 0.902778 0.805976 0.599887 0.077 Uiso 1 1 calc R U . . . C51 C 0.8263(4) 0.7329(3) 0.58047(19) 0.0602(18) Uani 1 1 d . . . . . C52 C 0.4927(4) 0.7945(3) 0.57569(19) 0.0646(19) Uani 1 1 d . . . . . C53 C 0.4797(4) 0.7218(3) 0.57040(18) 0.0619(18) Uani 1 1 d . . . . . H53 H 0.430528 0.701550 0.576770 0.074 Uiso 1 1 calc R U . . . C54 C 0.5370(4) 0.6785(3) 0.55602(17) 0.0603(18) Uani 1 1 d . . . . . C55 C 0.6104(4) 0.7090(3) 0.54617(17) 0.0596(18) Uani 1 1 d . . . . . C56 C 0.6193(4) 0.7825(4) 0.54697(19) 0.070(2) Uani 1 1 d . . . . . H56 H 0.665337 0.804036 0.537603 0.084 Uiso 1 1 calc R U . . . C57 C 0.5603(4) 0.8254(4) 0.5616(2) 0.070(2) Uani 1 1 d . . . . . H57 H 0.566430 0.876079 0.561972 0.084 Uiso 1 1 calc R U . . . C58 C 0.5438(3) 0.6005(3) 0.55762(18) 0.0590(18) Uani 1 1 d . . . . . C59 C 0.4776(3) 0.5522(3) 0.56739(19) 0.0558(17) Uani 1 1 d . . . . . C60 C 0.4198(4) 0.5370(3) 0.54242(19) 0.0609(18) Uani 1 1 d . . . . . C61 C 0.3586(3) 0.4904(3) 0.5510(2) 0.0607(18) Uani 1 1 d . . . . . H61 H 0.320187 0.479373 0.533850 0.073 Uiso 1 1 calc R U . . . C62 C 0.3523(4) 0.4598(3) 0.5839(2) 0.0623(18) Uani 1 1 d . . . . . C63 C 0.4088(4) 0.4782(3) 0.60870(19) 0.0629(18) Uani 1 1 d . . . . . H63 H 0.404832 0.458603 0.631537 0.075 Uiso 1 1 calc R U . . . C64 C 0.4711(4) 0.5246(4) 0.6011(2) 0.0630(18) Uani 1 1 d . . . . . C65 C 0.8508(5) 0.6353(5) 0.4934(2) 0.102(3) Uani 1 1 d . . . . . H65A H 0.803497 0.650388 0.480752 0.153 Uiso 1 1 calc R U . . . H65B H 0.843475 0.586442 0.502274 0.153 Uiso 1 1 calc R U . . . H65C H 0.896030 0.636503 0.477614 0.153 Uiso 1 1 calc R U . . . C66 C 1.0225(4) 0.8174(4) 0.5552(2) 0.074(2) Uani 1 1 d . . . . . H66A H 1.047507 0.818700 0.532187 0.111 Uiso 1 1 calc R U . . . H66B H 1.058620 0.795621 0.572145 0.111 Uiso 1 1 calc R U . . . H66C H 1.009720 0.866348 0.562642 0.111 Uiso 1 1 calc R U . . . C67 C 0.7688(4) 0.7337(4) 0.61109(19) 0.073(2) Uani 1 1 d . . . . . H67A H 0.718946 0.754985 0.603577 0.110 Uiso 1 1 calc R U . . . H67B H 0.790930 0.762091 0.630251 0.110 Uiso 1 1 calc R U . . . H67C H 0.759643 0.684404 0.619082 0.110 Uiso 1 1 calc R U . . . C68 C 0.4232(4) 0.5704(4) 0.50685(18) 0.071(2) Uani 1 1 d . . . . . H68A H 0.472432 0.556938 0.495357 0.106 Uiso 1 1 calc R U . . . H68B H 0.420549 0.622796 0.509082 0.106 Uiso 1 1 calc R U . . . H68C H 0.378637 0.553495 0.492866 0.106 Uiso 1 1 calc R U . . . C69 C 0.2869(4) 0.4099(4) 0.5925(2) 0.073(2) Uani 1 1 d . . . . . H69A H 0.239055 0.425214 0.580415 0.109 Uiso 1 1 calc R U . . . H69B H 0.277755 0.410298 0.617813 0.109 Uiso 1 1 calc R U . . . H69C H 0.300859 0.361188 0.585092 0.109 Uiso 1 1 calc R U . . . C70 C 0.5279(4) 0.5449(4) 0.63002(19) 0.079(2) Uani 1 1 d . . . . . H70A H 0.578297 0.520701 0.626172 0.119 Uiso 1 1 calc R U . . . H70B H 0.506170 0.530097 0.652600 0.119 Uiso 1 1 calc R U . . . H70C H 0.535912 0.596987 0.629951 0.119 Uiso 1 1 calc R U . . . C1_1 C 0.5908(8) 0.7047(7) 0.7454(3) 0.170(5) Uani 1 1 d D U . . . H1A_1 H 0.543185 0.713592 0.759631 0.204 Uiso 1 1 calc R U . . . H1B_1 H 0.629407 0.742829 0.750885 0.204 Uiso 1 1 calc R U . . . C2_1 C 0.5701(6) 0.7087(6) 0.7083(3) 0.131(3) Uani 1 1 d D U . . . H2A_1 H 0.527611 0.673990 0.703128 0.157 Uiso 1 1 calc R U . . . H2B_1 H 0.550691 0.757428 0.702702 0.157 Uiso 1 1 calc R U . . . C3_1 C 0.6383(6) 0.6925(6) 0.6869(3) 0.143(4) Uani 1 1 d D U . . . H3A_1 H 0.677518 0.731235 0.689949 0.171 Uiso 1 1 calc R U . . . H3B_1 H 0.622225 0.692059 0.662097 0.171 Uiso 1 1 calc R U . . . C4_1 C 0.6762(7) 0.6221(6) 0.6955(3) 0.157(4) Uani 1 1 d D U . . . H4A_1 H 0.641104 0.582660 0.688028 0.189 Uiso 1 1 calc R U . . . H4B_1 H 0.725876 0.617814 0.682176 0.189 Uiso 1 1 calc R U . . . C5_1 C 0.6935(6) 0.6142(7) 0.7336(3) 0.153(4) Uani 1 1 d D U . . . H5A_1 H 0.708098 0.563838 0.738612 0.184 Uiso 1 1 calc R U . . . H5B_1 H 0.738590 0.645164 0.739889 0.184 Uiso 1 1 calc R U . . . C6_1 C 0.6243(7) 0.6345(7) 0.7550(3) 0.162(4) Uani 1 1 d D U . . . H6A_1 H 0.583218 0.597202 0.752277 0.194 Uiso 1 1 calc R U . . . H6B_1 H 0.639859 0.635584 0.779882 0.194 Uiso 1 1 calc R U . . . C1_2 C 0.5215(11) 0.9636(11) 0.4468(7) 0.134(8) Uani 0.661(12) 1 d D U P A 1 H1A_2 H 0.512865 1.015002 0.442827 0.201 Uiso 0.661(12) 1 calc R U P A 1 H1B_2 H 0.494539 0.948921 0.468261 0.201 Uiso 0.661(12) 1 calc R U P A 1 H1C_2 H 0.500599 0.936288 0.427004 0.201 Uiso 0.661(12) 1 calc R U P A 1 C2_2 C 0.6096(8) 0.9491(7) 0.4504(5) 0.125(5) Uani 0.661(12) 1 d D U P A 1 H2A_2 H 0.636741 0.968264 0.429533 0.150 Uiso 0.661(12) 1 calc R U P A 1 H2B_2 H 0.629576 0.975535 0.471006 0.150 Uiso 0.661(12) 1 calc R U P A 1 C3_2 C 0.6299(9) 0.8713(8) 0.4543(5) 0.105(4) Uani 0.661(12) 1 d D U P A 1 H3A_2 H 0.619687 0.845945 0.432079 0.125 Uiso 0.661(12) 1 calc R U P A 1 H3B_2 H 0.596446 0.849505 0.472620 0.125 Uiso 0.661(12) 1 calc R U P A 1 C4_2 C 0.7174(9) 0.8628(8) 0.4644(6) 0.114(5) Uani 0.661(12) 1 d D U P A 1 H4A_2 H 0.725631 0.881588 0.488337 0.137 Uiso 0.661(12) 1 calc R U P A 1 H4B_2 H 0.750182 0.891517 0.448244 0.137 Uiso 0.661(12) 1 calc R U P A 1 C5_2 C 0.7437(8) 0.7832(8) 0.4629(5) 0.111(5) Uani 0.661(12) 1 d D U P A 1 H5A_2 H 0.799746 0.779873 0.468556 0.166 Uiso 0.661(12) 1 calc R U P A 1 H5B_2 H 0.734564 0.764230 0.439404 0.166 Uiso 0.661(12) 1 calc R U P A 1 H5C_2 H 0.713357 0.755190 0.479889 0.166 Uiso 0.661(12) 1 calc R U P A 1 C1_3 C 0.528(2) 0.936(3) 0.4416(11) 0.147(13) Uani 0.339(12) 1 d D U P A 2 H1A_3 H 0.470212 0.935073 0.444104 0.220 Uiso 0.339(12) 1 calc R U P A 2 H1B_3 H 0.545721 0.888855 0.433385 0.220 Uiso 0.339(12) 1 calc R U P A 2 H1C_3 H 0.542415 0.972782 0.424598 0.220 Uiso 0.339(12) 1 calc R U P A 2 C2_3 C 0.5656(17) 0.9528(19) 0.4772(9) 0.159(9) Uani 0.339(12) 1 d D U P A 2 H2A_3 H 0.562313 1.005024 0.481874 0.191 Uiso 0.339(12) 1 calc R U P A 2 H2B_3 H 0.537006 0.927334 0.495997 0.191 Uiso 0.339(12) 1 calc R U P A 2 C3_3 C 0.6520(16) 0.9291(15) 0.4769(9) 0.149(7) Uani 0.339(12) 1 d D U P A 2 H3A_3 H 0.671969 0.924677 0.501110 0.178 Uiso 0.339(12) 1 calc R U P A 2 H3B_3 H 0.684572 0.964895 0.464405 0.178 Uiso 0.339(12) 1 calc R U P A 2 C4_3 C 0.6561(19) 0.8561(18) 0.4582(14) 0.138(8) Uani 0.339(12) 1 d D U P A 2 H4A_3 H 0.634913 0.859968 0.434214 0.166 Uiso 0.339(12) 1 calc R U P A 2 H4B_3 H 0.625137 0.819662 0.471120 0.166 Uiso 0.339(12) 1 calc R U P A 2 C5_3 C 0.7440(17) 0.835(2) 0.4574(13) 0.121(10) Uani 0.339(12) 1 d D U P A 2 H5A_3 H 0.748769 0.783085 0.453614 0.182 Uiso 0.339(12) 1 calc R U P A 2 H5B_3 H 0.768671 0.847792 0.479644 0.182 Uiso 0.339(12) 1 calc R U P A 2 H5C_3 H 0.770307 0.860566 0.438315 0.182 Uiso 0.339(12) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.078(6) 0.070(5) 0.090(6) 0.006(4) -0.012(5) -0.001(5) C2 0.076(6) 0.079(6) 0.121(7) 0.018(5) 0.004(5) -0.017(5) C3 0.074(6) 0.075(6) 0.123(7) 0.009(5) 0.012(5) -0.017(5) C4 0.066(5) 0.071(5) 0.082(5) -0.005(4) 0.005(4) -0.022(4) C5 0.072(6) 0.076(5) 0.105(6) -0.012(5) -0.004(5) -0.017(5) C6 0.060(5) 0.092(6) 0.111(7) -0.003(5) -0.011(5) -0.003(5) C7 0.059(5) 0.064(5) 0.102(6) 0.012(5) -0.023(4) -0.009(4) C8 0.054(5) 0.087(6) 0.117(7) -0.006(5) -0.018(5) -0.018(4) C9 0.051(4) 0.061(5) 0.121(7) 0.004(5) -0.001(5) -0.013(4) C10 0.045(4) 0.057(5) 0.100(6) 0.015(4) -0.012(4) -0.004(3) C11 0.067(5) 0.060(5) 0.112(7) 0.003(5) -0.010(5) -0.008(4) C12 0.073(5) 0.074(6) 0.104(7) 0.020(5) -0.005(5) -0.015(4) C13 0.060(5) 0.075(5) 0.090(6) -0.013(4) 0.003(4) -0.019(4) C14 0.079(6) 0.072(5) 0.098(6) -0.008(5) 0.017(5) -0.021(5) C15 0.053(5) 0.097(7) 0.112(7) -0.014(5) 0.008(5) -0.003(5) C16 0.062(5) 0.068(5) 0.105(6) -0.010(5) 0.008(5) -0.013(4) C17 0.081(6) 0.075(5) 0.099(6) -0.012(5) -0.006(5) -0.015(5) C18 0.073(5) 0.070(5) 0.107(6) -0.007(5) -0.008(5) -0.027(4) C19 0.040(4) 0.051(5) 0.110(7) 0.002(5) -0.006(4) 0.001(3) C20 0.054(4) 0.065(5) 0.106(7) 0.007(5) -0.008(4) -0.015(4) C21 0.054(5) 0.072(5) 0.105(7) 0.017(5) 0.000(4) -0.007(4) C22 0.057(4) 0.046(4) 0.100(6) -0.002(4) 0.002(4) -0.002(3) C23 0.081(6) 0.045(5) 0.124(8) 0.002(5) -0.006(5) -0.005(4) C24 0.089(6) 0.057(5) 0.102(7) 0.010(5) -0.006(5) -0.010(4) C25 0.055(5) 0.072(6) 0.107(7) -0.009(5) 0.001(4) -0.004(4) C26 0.050(5) 0.072(5) 0.133(8) -0.018(5) 0.009(5) -0.012(4) C27 0.057(5) 0.094(7) 0.104(7) -0.020(5) -0.005(5) -0.002(4) C28 0.051(4) 0.049(5) 0.136(8) -0.016(5) -0.009(5) 0.007(4) C29 0.060(5) 0.061(5) 0.116(7) -0.019(5) -0.006(5) 0.000(4) C30 0.061(5) 0.064(6) 0.115(7) -0.023(5) -0.002(5) 0.002(4) C31 0.041(4) 0.049(4) 0.101(6) -0.002(4) 0.001(4) -0.003(3) C32 0.039(4) 0.056(5) 0.105(6) -0.008(4) 0.000(4) 0.003(3) C33 0.043(4) 0.047(4) 0.086(5) -0.009(4) 0.008(4) -0.005(3) C34 0.039(4) 0.056(4) 0.086(5) -0.010(4) 0.001(3) -0.003(3) C35 0.045(4) 0.049(4) 0.107(6) -0.001(4) -0.001(4) -0.006(3) C36 0.052(4) 0.045(4) 0.116(6) 0.001(4) 0.006(4) 0.003(3) C37 0.062(5) 0.063(5) 0.098(7) -0.022(5) -0.016(5) 0.014(4) C38 0.051(4) 0.071(5) 0.115(7) -0.020(5) -0.014(5) 0.014(4) C39 0.053(5) 0.062(5) 0.103(6) -0.019(4) -0.024(4) 0.013(4) C40 0.046(4) 0.052(4) 0.120(7) -0.007(4) -0.022(4) -0.001(4) C41 0.068(5) 0.066(5) 0.101(7) -0.005(5) -0.005(5) -0.004(4) C42 0.064(5) 0.071(5) 0.122(8) -0.013(5) -0.006(5) -0.010(4) C43 0.035(4) 0.062(4) 0.079(5) -0.005(4) 0.000(3) -0.006(3) C44 0.048(4) 0.052(4) 0.079(5) 0.002(3) 0.003(3) -0.003(3) C45 0.049(4) 0.053(4) 0.077(5) -0.004(3) -0.003(4) -0.006(3) C46 0.046(4) 0.051(4) 0.093(6) 0.003(4) -0.005(4) -0.001(3) C47 0.054(4) 0.068(5) 0.088(5) -0.005(4) 0.005(4) -0.014(4) C48 0.056(5) 0.072(5) 0.089(6) 0.005(4) 0.011(4) -0.012(4) C49 0.052(4) 0.058(4) 0.085(5) 0.007(4) -0.005(4) 0.000(3) C50 0.047(4) 0.062(4) 0.084(5) 0.001(4) -0.006(4) 0.000(3) C51 0.046(4) 0.051(4) 0.083(5) 0.002(4) 0.005(4) 0.003(3) C52 0.049(4) 0.044(4) 0.101(6) 0.004(4) -0.013(4) 0.006(3) C53 0.039(4) 0.055(5) 0.092(5) 0.008(4) -0.010(4) 0.000(3) C54 0.044(4) 0.060(5) 0.077(5) -0.002(4) -0.015(3) 0.002(4) C55 0.048(4) 0.050(4) 0.081(5) 0.003(3) -0.009(4) -0.008(3) C56 0.046(4) 0.067(5) 0.096(6) 0.014(4) -0.009(4) -0.004(4) C57 0.048(4) 0.050(4) 0.111(6) 0.006(4) -0.020(4) 0.000(4) C58 0.037(4) 0.053(4) 0.087(5) -0.005(4) -0.003(3) -0.004(3) C59 0.036(4) 0.054(4) 0.077(5) -0.001(4) -0.005(4) 0.002(3) C60 0.042(4) 0.058(4) 0.083(5) -0.004(4) 0.002(4) 0.005(3) C61 0.037(4) 0.053(4) 0.093(6) -0.002(4) -0.002(4) 0.003(3) C62 0.039(4) 0.055(4) 0.092(6) 0.000(4) 0.002(4) -0.002(3) C63 0.048(4) 0.065(4) 0.076(5) 0.003(4) 0.006(4) 0.004(4) C64 0.041(4) 0.061(4) 0.087(6) -0.010(4) -0.001(4) 0.002(3) C65 0.086(6) 0.128(7) 0.091(6) -0.026(5) 0.018(5) -0.041(5) C66 0.048(4) 0.065(5) 0.109(6) 0.006(4) -0.004(4) -0.013(3) C67 0.057(4) 0.068(5) 0.094(6) -0.006(4) 0.000(4) -0.001(4) C68 0.050(4) 0.078(5) 0.085(5) -0.001(4) -0.006(4) -0.007(4) C69 0.051(4) 0.066(5) 0.101(6) -0.001(4) 0.005(4) -0.012(4) C70 0.059(5) 0.090(6) 0.090(6) -0.004(4) -0.004(4) -0.018(4) C1_1 0.172(11) 0.180(10) 0.157(8) -0.056(9) 0.000(8) 0.065(9) C2_1 0.096(7) 0.111(7) 0.186(9) 0.014(7) -0.003(6) 0.020(6) C3_1 0.127(8) 0.156(9) 0.145(8) 0.022(7) 0.011(7) 0.023(7) C4_1 0.127(9) 0.185(10) 0.160(8) -0.025(8) 0.000(7) 0.067(8) C5_1 0.101(7) 0.178(10) 0.181(9) 0.022(9) -0.021(7) 0.043(7) C6_1 0.160(10) 0.201(11) 0.124(8) 0.047(8) 0.018(7) 0.023(8) C1_2 0.101(10) 0.089(13) 0.21(2) 0.029(12) -0.025(12) 0.026(9) C2_2 0.109(8) 0.115(8) 0.151(11) 0.011(9) -0.008(9) -0.001(8) C3_2 0.087(8) 0.121(8) 0.105(9) 0.000(8) 0.013(7) 0.032(7) C4_2 0.083(9) 0.125(10) 0.134(11) -0.001(9) 0.005(9) 0.001(8) C5_2 0.076(9) 0.130(11) 0.126(13) 0.007(11) 0.011(8) 0.018(9) C1_3 0.11(2) 0.18(3) 0.16(2) 0.04(2) 0.021(16) 0.00(2) C2_3 0.144(15) 0.157(17) 0.176(17) 0.021(16) 0.008(15) -0.012(14) C3_3 0.137(13) 0.144(14) 0.165(15) 0.028(13) 0.000(13) -0.020(13) C4_3 0.115(15) 0.161(14) 0.138(15) 0.015(14) 0.012(15) -0.027(14) C5_3 0.098(16) 0.13(2) 0.13(2) 0.01(2) -0.001(17) -0.063(15) 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 C1 C6 1.371(10) . ? C1 C2 1.396(11) . ? C1 C7 1.498(11) . ? C2 C3 1.386(10) . ? C2 H2 0.9500 . ? C3 C4 1.371(10) . ? C3 H3 0.9500 . ? C4 C5 1.392(10) . ? C4 C13 1.474(10) . ? C5 C6 1.367(10) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.378(10) . ? C7 C12 1.385(10) . ? C8 C9 1.396(10) . ? C8 H8 0.9500 . ? C9 C10 1.390(9) . ? C9 H9 0.9500 . ? C10 C11 1.375(10) . ? C10 C19 1.486(10) . ? C11 C12 1.385(10) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.373(10) . ? C13 C14 1.397(10) . ? C14 C15 1.386(10) . ? C14 H14 0.9500 . ? C15 C16 1.387(10) . ? C15 H15 0.9500 . ? C16 C17 1.398(10) . ? C16 C25 1.483(11) . ? C17 C18 1.395(10) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.372(10) . ? C19 C20 1.389(10) . ? C20 C21 1.401(10) . ? C20 H20 0.9500 . ? C21 C22 1.402(9) . ? C21 H21 0.9500 . ? C22 C23 1.383(10) . ? C22 C31 1.497(10) . ? C23 C24 1.400(10) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.374(10) . ? C25 C26 1.425(10) . ? C26 C27 1.387(11) . ? C26 H26 0.9500 . ? C27 C28 1.398(10) . ? C27 H27 0.9500 . ? C28 C29 1.401(10) . ? C28 C37 1.490(11) . ? C29 C30 1.385(10) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.395(9) . ? C31 C32 1.407(9) . ? C32 C33 1.390(9) . ? C32 H32 0.9500 . ? C33 C34 1.423(8) . ? C33 C43 1.477(9) . ? C34 C35 1.376(9) . ? C34 C45 1.479(9) . ? C35 C36 1.389(9) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.390(10) . ? C37 C38 1.390(10) . ? C38 C39 1.379(10) . ? C38 H38 0.9500 . ? C39 C40 1.401(10) . ? C39 H39 0.9500 . ? C40 C41 1.374(9) . ? C40 C52 1.491(10) . ? C41 C42 1.378(10) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.359(8) . ? C43 C46 1.500(9) . ? C44 C55 1.456(9) . ? C44 C45 1.458(8) . ? C45 C58 1.355(8) . ? C46 C51 1.400(9) . ? C46 C47 1.401(9) . ? C47 C48 1.393(9) . ? C47 C65 1.521(10) . ? C48 C49 1.369(9) . ? C48 H48 0.9500 . ? C49 C50 1.397(9) . ? C49 C66 1.516(9) . ? C50 C51 1.385(9) . ? C50 H50 0.9500 . ? C51 C67 1.527(9) . ? C52 C53 1.385(8) . ? C52 C57 1.396(9) . ? C53 C54 1.381(9) . ? C53 H53 0.9500 . ? C54 C55 1.424(9) . ? C54 C58 1.458(9) . ? C55 C56 1.378(9) . ? C56 C57 1.400(9) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C59 1.490(8) . ? C59 C64 1.393(9) . ? C59 C60 1.401(9) . ? C60 C61 1.395(9) . ? C60 C68 1.499(9) . ? C61 C62 1.386(9) . ? C61 H61 0.9500 . ? C62 C63 1.395(9) . ? C62 C69 1.487(8) . ? C63 C64 1.399(9) . ? C63 H63 0.9500 . ? C64 C70 1.517(9) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C1_1 C2_1 1.466(10) . ? C1_1 C6_1 1.473(10) . ? C1_1 H1A_1 0.9900 . ? C1_1 H1B_1 0.9900 . ? C2_1 C3_1 1.451(10) . ? C2_1 H2A_1 0.9900 . ? C2_1 H2B_1 0.9900 . ? C3_1 C4_1 1.497(10) . ? C3_1 H3A_1 0.9900 . ? C3_1 H3B_1 0.9900 . ? C4_1 C5_1 1.495(10) . ? C4_1 H4A_1 0.9900 . ? C4_1 H4B_1 0.9900 . ? C5_1 C6_1 1.484(10) . ? C5_1 H5A_1 0.9900 . ? C5_1 H5B_1 0.9900 . ? C6_1 H6A_1 0.9900 . ? C6_1 H6B_1 0.9900 . ? C1_2 C2_2 1.529(15) . ? C1_2 H1A_2 0.9800 . ? C1_2 H1B_2 0.9800 . ? C1_2 H1C_2 0.9800 . ? C2_2 C3_2 1.498(13) . ? C2_2 H2A_2 0.9900 . ? C2_2 H2B_2 0.9900 . ? C3_2 C4_2 1.546(14) . ? C3_2 H3A_2 0.9900 . ? C3_2 H3B_2 0.9900 . ? C4_2 C5_2 1.550(14) . ? C4_2 H4A_2 0.9900 . ? C4_2 H4B_2 0.9900 . ? C5_2 H5A_2 0.9800 . ? C5_2 H5B_2 0.9800 . ? C5_2 H5C_2 0.9800 . ? C1_3 C2_3 1.543(17) . ? C1_3 H1A_3 0.9800 . ? C1_3 H1B_3 0.9800 . ? C1_3 H1C_3 0.9800 . ? C2_3 C3_3 1.536(17) . ? C2_3 H2A_3 0.9900 . ? C2_3 H2B_3 0.9900 . ? C3_3 C4_3 1.539(16) . ? C3_3 H3A_3 0.9900 . ? C3_3 H3B_3 0.9900 . ? C4_3 C5_3 1.548(16) . ? C4_3 H4A_3 0.9900 . ? C4_3 H4B_3 0.9900 . ? C5_3 H5A_3 0.9800 . ? C5_3 H5B_3 0.9800 . ? C5_3 H5C_3 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 C6 C1 C2 116.1(8) . . ? C6 C1 C7 123.5(8) . . ? C2 C1 C7 118.4(8) . . ? C3 C2 C1 120.6(8) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C4 C3 C2 121.7(8) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 115.8(8) . . ? C3 C4 C13 119.3(7) . . ? C5 C4 C13 123.2(7) . . ? C6 C5 C4 121.5(7) . . ? C6 C5 H5 119.3 . . ? C4 C5 H5 119.3 . . ? C5 C6 C1 121.8(8) . . ? C5 C6 H6 119.1 . . ? C1 C6 H6 119.1 . . ? C8 C7 C12 115.7(8) . . ? C8 C7 C1 120.6(7) . . ? C12 C7 C1 121.6(7) . . ? C7 C8 C9 121.6(7) . . ? C7 C8 H8 119.2 . . ? C9 C8 H8 119.2 . . ? C10 C9 C8 120.7(7) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C11 C10 C9 117.1(8) . . ? C11 C10 C19 119.9(7) . . ? C9 C10 C19 120.8(7) . . ? C10 C11 C12 120.7(7) . . ? C10 C11 H11 119.6 . . ? C12 C11 H11 119.6 . . ? C11 C12 C7 122.3(8) . . ? C11 C12 H12 118.8 . . ? C7 C12 H12 118.8 . . ? C18 C13 C14 115.6(8) . . ? C18 C13 C4 120.8(7) . . ? C14 C13 C4 121.4(7) . . ? C15 C14 C13 121.4(8) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? C14 C15 C16 122.5(8) . . ? C14 C15 H15 118.8 . . ? C16 C15 H15 118.8 . . ? C15 C16 C17 115.2(8) . . ? C15 C16 C25 123.3(7) . . ? C17 C16 C25 119.5(8) . . ? C18 C17 C16 121.3(8) . . ? C18 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C13 C18 C17 122.5(7) . . ? C13 C18 H18 118.7 . . ? C17 C18 H18 118.7 . . ? C24 C19 C20 117.2(8) . . ? C24 C19 C10 122.8(7) . . ? C20 C19 C10 118.9(7) . . ? C19 C20 C21 120.7(7) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C20 C21 C22 121.3(7) . . ? C20 C21 H21 119.4 . . ? C22 C21 H21 119.4 . . ? C23 C22 C21 116.5(7) . . ? C23 C22 C31 124.3(7) . . ? C21 C22 C31 118.4(6) . . ? C22 C23 C24 120.9(7) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C19 C24 C23 122.1(7) . . ? C19 C24 H24 119.0 . . ? C23 C24 H24 119.0 . . ? C30 C25 C26 118.3(8) . . ? C30 C25 C16 122.4(7) . . ? C26 C25 C16 117.3(8) . . ? C27 C26 C25 119.4(8) . . ? C27 C26 H26 120.3 . . ? C25 C26 H26 120.3 . . ? C26 C27 C28 122.0(8) . . ? C26 C27 H27 119.0 . . ? C28 C27 H27 119.0 . . ? C27 C28 C29 116.3(9) . . ? C27 C28 C37 119.3(7) . . ? C29 C28 C37 123.0(8) . . ? C30 C29 C28 122.3(8) . . ? C30 C29 H29 118.9 . . ? C28 C29 H29 118.9 . . ? C25 C30 C29 120.4(8) . . ? C25 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C36 C31 C32 117.8(7) . . ? C36 C31 C22 119.4(7) . . ? C32 C31 C22 120.3(6) . . ? C33 C32 C31 119.2(6) . . ? C33 C32 H32 120.4 . . ? C31 C32 H32 120.4 . . ? C32 C33 C34 120.4(6) . . ? C32 C33 C43 126.5(6) . . ? C34 C33 C43 110.3(6) . . ? C35 C34 C33 119.7(6) . . ? C35 C34 C45 133.6(6) . . ? C33 C34 C45 104.2(5) . . ? C34 C35 C36 118.3(6) . . ? C34 C35 H35 120.8 . . ? C36 C35 H35 120.8 . . ? C35 C36 C31 122.8(7) . . ? C35 C36 H36 118.6 . . ? C31 C36 H36 118.6 . . ? C42 C37 C38 117.5(8) . . ? C42 C37 C28 119.5(7) . . ? C38 C37 C28 121.6(8) . . ? C39 C38 C37 121.4(8) . . ? C39 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? C38 C39 C40 120.3(7) . . ? C38 C39 H39 119.9 . . ? C40 C39 H39 119.9 . . ? C41 C40 C39 116.9(8) . . ? C41 C40 C52 119.9(7) . . ? C39 C40 C52 121.7(6) . . ? C40 C41 C42 122.1(8) . . ? C40 C41 H41 119.0 . . ? C42 C41 H41 119.0 . . ? C41 C42 C37 120.3(8) . . ? C41 C42 H42 119.9 . . ? C37 C42 H42 119.9 . . ? C44 C43 C33 107.1(5) . . ? C44 C43 C46 130.3(6) . . ? C33 C43 C46 122.0(5) . . ? C43 C44 C55 138.6(6) . . ? C43 C44 C45 109.9(6) . . ? C55 C44 C45 106.5(5) . . ? C58 C45 C44 110.9(6) . . ? C58 C45 C34 136.9(6) . . ? C44 C45 C34 108.0(5) . . ? C51 C46 C47 120.1(6) . . ? C51 C46 C43 120.1(6) . . ? C47 C46 C43 119.5(6) . . ? C48 C47 C46 118.4(7) . . ? C48 C47 C65 121.7(7) . . ? C46 C47 C65 119.9(6) . . ? C49 C48 C47 122.9(7) . . ? C49 C48 H48 118.6 . . ? C47 C48 H48 118.6 . . ? C48 C49 C50 117.6(6) . . ? C48 C49 C66 122.0(7) . . ? C50 C49 C66 120.4(7) . . ? C51 C50 C49 122.0(7) . . ? C51 C50 H50 119.0 . . ? C49 C50 H50 119.0 . . ? C50 C51 C46 119.0(6) . . ? C50 C51 C67 121.3(6) . . ? C46 C51 C67 119.7(6) . . ? C53 C52 C57 118.6(7) . . ? C53 C52 C40 118.4(6) . . ? C57 C52 C40 120.7(6) . . ? C54 C53 C52 121.1(6) . . ? C54 C53 H53 119.4 . . ? C52 C53 H53 119.4 . . ? C53 C54 C55 119.4(6) . . ? C53 C54 C58 128.5(6) . . ? C55 C54 C58 109.8(6) . . ? C56 C55 C54 119.2(6) . . ? C56 C55 C44 133.2(6) . . ? C54 C55 C44 105.7(5) . . ? C55 C56 C57 119.8(6) . . ? C55 C56 H56 120.1 . . ? C57 C56 H56 120.1 . . ? C52 C57 C56 120.7(6) . . ? C52 C57 H57 119.7 . . ? C56 C57 H57 119.7 . . ? C45 C58 C54 106.7(5) . . ? C45 C58 C59 129.4(6) . . ? C54 C58 C59 123.5(6) . . ? C64 C59 C60 120.1(6) . . ? C64 C59 C58 121.0(6) . . ? C60 C59 C58 118.8(6) . . ? C61 C60 C59 119.3(7) . . ? C61 C60 C68 120.1(6) . . ? C59 C60 C68 120.6(6) . . ? C62 C61 C60 121.9(6) . . ? C62 C61 H61 119.1 . . ? C60 C61 H61 119.1 . . ? C61 C62 C63 117.6(6) . . ? C61 C62 C69 121.2(6) . . ? C63 C62 C69 121.2(7) . . ? C62 C63 C64 122.2(7) . . ? C62 C63 H63 118.9 . . ? C64 C63 H63 118.9 . . ? C59 C64 C63 118.7(6) . . ? C59 C64 C70 122.2(6) . . ? C63 C64 C70 119.0(7) . . ? C47 C65 H65A 109.5 . . ? C47 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C47 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C49 C66 H66A 109.5 . . ? C49 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C49 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C51 C67 H67A 109.5 . . ? C51 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C51 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C60 C68 H68A 109.5 . . ? C60 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C60 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C62 C69 H69A 109.5 . . ? C62 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C62 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C64 C70 H70A 109.5 . . ? C64 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C64 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C2_1 C1_1 C6_1 112.2(9) . . ? C2_1 C1_1 H1A_1 109.2 . . ? C6_1 C1_1 H1A_1 109.2 . . ? C2_1 C1_1 H1B_1 109.2 . . ? C6_1 C1_1 H1B_1 109.2 . . ? H1A_1 C1_1 H1B_1 107.9 . . ? C3_1 C2_1 C1_1 110.1(9) . . ? C3_1 C2_1 H2A_1 109.6 . . ? C1_1 C2_1 H2A_1 109.6 . . ? C3_1 C2_1 H2B_1 109.6 . . ? C1_1 C2_1 H2B_1 109.6 . . ? H2A_1 C2_1 H2B_1 108.2 . . ? C2_1 C3_1 C4_1 113.8(9) . . ? C2_1 C3_1 H3A_1 108.8 . . ? C4_1 C3_1 H3A_1 108.8 . . ? C2_1 C3_1 H3B_1 108.8 . . ? C4_1 C3_1 H3B_1 108.8 . . ? H3A_1 C3_1 H3B_1 107.7 . . ? C5_1 C4_1 C3_1 112.6(9) . . ? C5_1 C4_1 H4A_1 109.1 . . ? C3_1 C4_1 H4A_1 109.1 . . ? C5_1 C4_1 H4B_1 109.1 . . ? C3_1 C4_1 H4B_1 109.1 . . ? H4A_1 C4_1 H4B_1 107.8 . . ? C6_1 C5_1 C4_1 111.0(8) . . ? C6_1 C5_1 H5A_1 109.4 . . ? C4_1 C5_1 H5A_1 109.4 . . ? C6_1 C5_1 H5B_1 109.4 . . ? C4_1 C5_1 H5B_1 109.4 . . ? H5A_1 C5_1 H5B_1 108.0 . . ? C1_1 C6_1 C5_1 113.3(9) . . ? C1_1 C6_1 H6A_1 108.9 . . ? C5_1 C6_1 H6A_1 108.9 . . ? C1_1 C6_1 H6B_1 108.9 . . ? C5_1 C6_1 H6B_1 108.9 . . ? H6A_1 C6_1 H6B_1 107.7 . . ? C2_2 C1_2 H1A_2 109.5 . . ? C2_2 C1_2 H1B_2 109.5 . . ? H1A_2 C1_2 H1B_2 109.5 . . ? C2_2 C1_2 H1C_2 109.5 . . ? H1A_2 C1_2 H1C_2 109.5 . . ? H1B_2 C1_2 H1C_2 109.5 . . ? C3_2 C2_2 C1_2 114.0(13) . . ? C3_2 C2_2 H2A_2 108.7 . . ? C1_2 C2_2 H2A_2 108.7 . . ? C3_2 C2_2 H2B_2 108.7 . . ? C1_2 C2_2 H2B_2 108.7 . . ? H2A_2 C2_2 H2B_2 107.6 . . ? C2_2 C3_2 C4_2 110.3(12) . . ? C2_2 C3_2 H3A_2 109.6 . . ? C4_2 C3_2 H3A_2 109.6 . . ? C2_2 C3_2 H3B_2 109.6 . . ? C4_2 C3_2 H3B_2 109.6 . . ? H3A_2 C3_2 H3B_2 108.1 . . ? C3_2 C4_2 C5_2 111.5(13) . . ? C3_2 C4_2 H4A_2 109.3 . . ? C5_2 C4_2 H4A_2 109.3 . . ? C3_2 C4_2 H4B_2 109.3 . . ? C5_2 C4_2 H4B_2 109.3 . . ? H4A_2 C4_2 H4B_2 108.0 . . ? C4_2 C5_2 H5A_2 109.5 . . ? C4_2 C5_2 H5B_2 109.5 . . ? H5A_2 C5_2 H5B_2 109.5 . . ? C4_2 C5_2 H5C_2 109.5 . . ? H5A_2 C5_2 H5C_2 109.5 . . ? H5B_2 C5_2 H5C_2 109.5 . . ? C2_3 C1_3 H1A_3 109.5 . . ? C2_3 C1_3 H1B_3 109.5 . . ? H1A_3 C1_3 H1B_3 109.5 . . ? C2_3 C1_3 H1C_3 109.5 . . ? H1A_3 C1_3 H1C_3 109.5 . . ? H1B_3 C1_3 H1C_3 109.5 . . ? C3_3 C2_3 C1_3 110(2) . . ? C3_3 C2_3 H2A_3 109.7 . . ? C1_3 C2_3 H2A_3 109.7 . . ? C3_3 C2_3 H2B_3 109.7 . . ? C1_3 C2_3 H2B_3 109.7 . . ? H2A_3 C2_3 H2B_3 108.2 . . ? C2_3 C3_3 C4_3 107.5(18) . . ? C2_3 C3_3 H3A_3 110.2 . . ? C4_3 C3_3 H3A_3 110.2 . . ? C2_3 C3_3 H3B_3 110.2 . . ? C4_3 C3_3 H3B_3 110.2 . . ? H3A_3 C3_3 H3B_3 108.5 . . ? C3_3 C4_3 C5_3 106(2) . . ? C3_3 C4_3 H4A_3 110.5 . . ? C5_3 C4_3 H4A_3 110.5 . . ? C3_3 C4_3 H4B_3 110.5 . . ? C5_3 C4_3 H4B_3 110.5 . . ? H4A_3 C4_3 H4B_3 108.7 . . ? C4_3 C5_3 H5A_3 109.5 . . ? C4_3 C5_3 H5B_3 109.5 . . ? H5A_3 C5_3 H5B_3 109.5 . . ? C4_3 C5_3 H5C_3 109.5 . . ? H5A_3 C5_3 H5C_3 109.5 . . ? H5B_3 C5_3 H5C_3 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 12.1(12) . . . . ? C7 C1 C2 C3 -152.7(8) . . . . ? C1 C2 C3 C4 0.5(13) . . . . ? C2 C3 C4 C5 -13.0(12) . . . . ? C2 C3 C4 C13 153.0(8) . . . . ? C3 C4 C5 C6 13.2(12) . . . . ? C13 C4 C5 C6 -152.2(8) . . . . ? C4 C5 C6 C1 -0.7(13) . . . . ? C2 C1 C6 C5 -12.0(12) . . . . ? C7 C1 C6 C5 151.8(8) . . . . ? C6 C1 C7 C8 -18.6(11) . . . . ? C2 C1 C7 C8 144.9(8) . . . . ? C6 C1 C7 C12 178.1(7) . . . . ? C2 C1 C7 C12 -18.4(11) . . . . ? C12 C7 C8 C9 11.7(11) . . . . ? C1 C7 C8 C9 -152.5(7) . . . . ? C7 C8 C9 C10 -0.8(11) . . . . ? C8 C9 C10 C11 -9.4(10) . . . . ? C8 C9 C10 C19 154.1(7) . . . . ? C9 C10 C11 C12 8.4(10) . . . . ? C19 C10 C11 C12 -155.3(7) . . . . ? C10 C11 C12 C7 3.0(12) . . . . ? C8 C7 C12 C11 -12.9(11) . . . . ? C1 C7 C12 C11 151.2(7) . . . . ? C3 C4 C13 C18 -142.8(8) . . . . ? C5 C4 C13 C18 22.1(12) . . . . ? C3 C4 C13 C14 19.4(11) . . . . ? C5 C4 C13 C14 -175.7(8) . . . . ? C18 C13 C14 C15 10.6(11) . . . . ? C4 C13 C14 C15 -152.5(8) . . . . ? C13 C14 C15 C16 -1.4(12) . . . . ? C14 C15 C16 C17 -8.8(12) . . . . ? C14 C15 C16 C25 155.1(8) . . . . ? C15 C16 C17 C18 9.8(11) . . . . ? C25 C16 C17 C18 -154.7(8) . . . . ? C14 C13 C18 C17 -9.6(12) . . . . ? C4 C13 C18 C17 153.6(8) . . . . ? C16 C17 C18 C13 -0.6(13) . . . . ? C11 C10 C19 C24 -19.1(10) . . . . ? C9 C10 C19 C24 177.8(7) . . . . ? C11 C10 C19 C20 148.5(7) . . . . ? C9 C10 C19 C20 -14.6(10) . . . . ? C24 C19 C20 C21 7.3(10) . . . . ? C10 C19 C20 C21 -160.9(6) . . . . ? C19 C20 C21 C22 1.4(11) . . . . ? C20 C21 C22 C23 -10.5(10) . . . . ? C20 C21 C22 C31 159.9(6) . . . . ? C21 C22 C23 C24 11.0(11) . . . . ? C31 C22 C23 C24 -158.8(7) . . . . ? C20 C19 C24 C23 -6.9(11) . . . . ? C10 C19 C24 C23 160.9(7) . . . . ? C22 C23 C24 C19 -2.5(12) . . . . ? C15 C16 C25 C30 171.1(7) . . . . ? C17 C16 C25 C30 -25.7(11) . . . . ? C15 C16 C25 C26 -24.9(11) . . . . ? C17 C16 C25 C26 138.3(7) . . . . ? C30 C25 C26 C27 9.0(11) . . . . ? C16 C25 C26 C27 -155.7(7) . . . . ? C25 C26 C27 C28 1.1(11) . . . . ? C26 C27 C28 C29 -9.4(11) . . . . ? C26 C27 C28 C37 157.5(7) . . . . ? C27 C28 C29 C30 8.0(10) . . . . ? C37 C28 C29 C30 -158.4(7) . . . . ? C26 C25 C30 C29 -10.5(11) . . . . ? C16 C25 C30 C29 153.4(7) . . . . ? C28 C29 C30 C25 1.9(11) . . . . ? C23 C22 C31 C36 25.8(10) . . . . ? C21 C22 C31 C36 -143.8(7) . . . . ? C23 C22 C31 C32 -172.5(7) . . . . ? C21 C22 C31 C32 17.8(9) . . . . ? C36 C31 C32 C33 11.6(10) . . . . ? C22 C31 C32 C33 -150.4(6) . . . . ? C31 C32 C33 C34 -2.1(10) . . . . ? C31 C32 C33 C43 157.2(6) . . . . ? C32 C33 C34 C35 -9.1(10) . . . . ? C43 C33 C34 C35 -171.4(6) . . . . ? C32 C33 C34 C45 155.4(6) . . . . ? C43 C33 C34 C45 -6.9(7) . . . . ? C33 C34 C35 C36 10.2(10) . . . . ? C45 C34 C35 C36 -148.9(7) . . . . ? C34 C35 C36 C31 -0.3(11) . . . . ? C32 C31 C36 C35 -10.7(10) . . . . ? C22 C31 C36 C35 151.4(7) . . . . ? C27 C28 C37 C42 -139.2(7) . . . . ? C29 C28 C37 C42 26.8(10) . . . . ? C27 C28 C37 C38 26.9(10) . . . . ? C29 C28 C37 C38 -167.1(7) . . . . ? C42 C37 C38 C39 7.1(10) . . . . ? C28 C37 C38 C39 -159.2(7) . . . . ? C37 C38 C39 C40 2.4(11) . . . . ? C38 C39 C40 C41 -12.4(10) . . . . ? C38 C39 C40 C52 153.4(7) . . . . ? C39 C40 C41 C42 13.2(11) . . . . ? C52 C40 C41 C42 -152.8(7) . . . . ? C40 C41 C42 C37 -3.9(12) . . . . ? C38 C37 C42 C41 -6.4(11) . . . . ? C28 C37 C42 C41 160.2(7) . . . . ? C32 C33 C43 C44 -154.5(7) . . . . ? C34 C33 C43 C44 6.6(8) . . . . ? C32 C33 C43 C46 17.6(10) . . . . ? C34 C33 C43 C46 178.6(6) . . . . ? C33 C43 C44 C55 147.1(8) . . . . ? C46 C43 C44 C55 -24.0(14) . . . . ? C33 C43 C44 C45 -3.2(8) . . . . ? C46 C43 C44 C45 -174.3(7) . . . . ? C43 C44 C45 C58 159.8(6) . . . . ? C55 C44 C45 C58 -0.2(8) . . . . ? C43 C44 C45 C34 -1.1(8) . . . . ? C55 C44 C45 C34 -161.1(6) . . . . ? C35 C34 C45 C58 12.8(14) . . . . ? C33 C34 C45 C58 -148.5(8) . . . . ? C35 C34 C45 C44 166.2(7) . . . . ? C33 C34 C45 C44 4.9(7) . . . . ? C44 C43 C46 C51 80.9(10) . . . . ? C33 C43 C46 C51 -89.1(8) . . . . ? C44 C43 C46 C47 -105.0(9) . . . . ? C33 C43 C46 C47 85.0(9) . . . . ? C51 C46 C47 C48 -0.5(10) . . . . ? C43 C46 C47 C48 -174.6(6) . . . . ? C51 C46 C47 C65 177.5(7) . . . . ? C43 C46 C47 C65 3.4(10) . . . . ? C46 C47 C48 C49 0.9(11) . . . . ? C65 C47 C48 C49 -177.0(7) . . . . ? C47 C48 C49 C50 -1.5(10) . . . . ? C47 C48 C49 C66 177.2(6) . . . . ? C48 C49 C50 C51 1.7(10) . . . . ? C66 C49 C50 C51 -177.1(6) . . . . ? C49 C50 C51 C46 -1.3(10) . . . . ? C49 C50 C51 C67 177.9(6) . . . . ? C47 C46 C51 C50 0.7(10) . . . . ? C43 C46 C51 C50 174.7(6) . . . . ? C47 C46 C51 C67 -178.5(6) . . . . ? C43 C46 C51 C67 -4.5(9) . . . . ? C41 C40 C52 C53 141.3(7) . . . . ? C39 C40 C52 C53 -24.1(10) . . . . ? C41 C40 C52 C57 -21.1(10) . . . . ? C39 C40 C52 C57 173.5(6) . . . . ? C57 C52 C53 C54 9.2(10) . . . . ? C40 C52 C53 C54 -153.6(6) . . . . ? C52 C53 C54 C55 -0.6(10) . . . . ? C52 C53 C54 C58 160.6(7) . . . . ? C53 C54 C55 C56 -8.3(10) . . . . ? C58 C54 C55 C56 -172.7(6) . . . . ? C53 C54 C55 C44 158.0(6) . . . . ? C58 C54 C55 C44 -6.5(7) . . . . ? C43 C44 C55 C56 16.6(15) . . . . ? C45 C44 C55 C56 167.5(8) . . . . ? C43 C44 C55 C54 -146.8(9) . . . . ? C45 C44 C55 C54 4.1(7) . . . . ? C54 C55 C56 C57 8.3(10) . . . . ? C44 C55 C56 C57 -153.4(7) . . . . ? C53 C52 C57 C56 -9.2(10) . . . . ? C40 C52 C57 C56 153.2(7) . . . . ? C55 C56 C57 C52 0.5(10) . . . . ? C44 C45 C58 C54 -3.7(8) . . . . ? C34 C45 C58 C54 149.2(8) . . . . ? C44 C45 C58 C59 -176.3(7) . . . . ? C34 C45 C58 C59 -23.4(13) . . . . ? C53 C54 C58 C45 -156.2(7) . . . . ? C55 C54 C58 C45 6.4(8) . . . . ? C53 C54 C58 C59 17.0(11) . . . . ? C55 C54 C58 C59 179.6(6) . . . . ? C45 C58 C59 C64 72.3(10) . . . . ? C54 C58 C59 C64 -99.2(8) . . . . ? C45 C58 C59 C60 -110.3(8) . . . . ? C54 C58 C59 C60 78.2(8) . . . . ? C64 C59 C60 C61 -4.0(9) . . . . ? C58 C59 C60 C61 178.5(5) . . . . ? C64 C59 C60 C68 175.7(6) . . . . ? C58 C59 C60 C68 -1.8(9) . . . . ? C59 C60 C61 C62 1.4(9) . . . . ? C68 C60 C61 C62 -178.3(6) . . . . ? C60 C61 C62 C63 1.2(9) . . . . ? C60 C61 C62 C69 -179.5(6) . . . . ? C61 C62 C63 C64 -1.3(9) . . . . ? C69 C62 C63 C64 179.5(6) . . . . ? C60 C59 C64 C63 3.9(9) . . . . ? C58 C59 C64 C63 -178.6(6) . . . . ? C60 C59 C64 C70 -174.3(6) . . . . ? C58 C59 C64 C70 3.2(10) . . . . ? C62 C63 C64 C59 -1.3(9) . . . . ? C62 C63 C64 C70 177.0(6) . . . . ? C6_1 C1_1 C2_1 C3_1 -56.2(15) . . . . ? C1_1 C2_1 C3_1 C4_1 54.5(15) . . . . ? C2_1 C3_1 C4_1 C5_1 -51.4(15) . . . . ? C3_1 C4_1 C5_1 C6_1 47.6(16) . . . . ? C2_1 C1_1 C6_1 C5_1 55.5(16) . . . . ? C4_1 C5_1 C6_1 C1_1 -50.3(16) . . . . ? C1_2 C2_2 C3_2 C4_2 -169.8(18) . . . . ? C2_2 C3_2 C4_2 C5_2 -170.9(17) . . . . ? C1_3 C2_3 C3_3 C4_3 -41(5) . . . . ? C2_3 C3_3 C4_3 C5_3 178(3) . . . . ? _shelx_res_file ; TITL cu_Esser_DW_351_0m_a.res in Pbca cu_Esser_DW_351_0m_a.res created by SHELXL-2018/3 at 09:41:21 on 20-Jan-2021 REM Old TITL Integration of Esser_DW_351 REM SHELXT solution in Pbca REM R1 0.251, Rweak 0.059, Alpha 0.075, Orientation as input REM Formula found by SHELXT: C81 CELL 1.54184 17.0179 18.6301 38.2858 90.000 90.000 90.000 ZERR 8.000 0.0016 0.0023 0.0087 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H UNIT 648 608 REM Restraints for Fragment cyclohexane, Cyclohexane, C6H12 from: Gaussian REM 03 B3LYP/6-31+G(d,p) Opt. Please cite REM https://doi.org/10.1107/S1600576718004508 REM HFIX_CYH 23 C1 > C6 SADI_CYH C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 SADI_CYH 0.04 C1 C5 C3 C5 C2 C6 C2 C4 C4 C6 C1 C3 SIMU_CYH C1 > C6 RIGU_CYH C1 > C6 SAME_CYH C1 > C6 REM Restraints for Fragment pentane, n-Pentane, C5H12 from: CCDC 102188. REM Please cite https://doi.org/10.1107/S1600576718004508 REM HFIX_PEN 137 C1 C5 REM HFIX_PEN 23 C2 C3 C4 SIMU 0.04 0.08 2 C1_2 C2_2 C3_2 C4_2 C5_2 C1_3 C2_3 C3_3 C4_3 C5_3 SADI_PEN C1 C2 C2 C3 C3 C4 C4 C5 SADI_PEN 0.04 C1 C3 C3 C5 C2 C4 SIMU_PEN 0.02 0.04 C1 > C5 RIGU_PEN C1 > C5 SAME_PEN C1 > C5 SIMU 0.04 0.08 1 TEMP -173.150 SIZE 0.010 0.110 0.120 L.S. 10 BOND $H LIST 4 ACTA CONF FMAP 2 PLAN 20 WGHT 0.109900 28.565399 EXTI 0.000404 FVAR 0.16291 0.66056 C1 1 0.750530 0.570309 0.841524 11.00000 0.07791 0.07030 = 0.09013 0.00591 -0.01230 -0.00093 C2 1 0.672587 0.547114 0.842797 11.00000 0.07625 0.07938 = 0.12051 0.01839 0.00359 -0.01740 AFIX 43 H2 2 0.660422 0.498451 0.837725 11.00000 -1.20000 AFIX 0 C3 1 0.612798 0.594408 0.851389 11.00000 0.07420 0.07549 = 0.12329 0.00863 0.01173 -0.01730 AFIX 43 H3 2 0.560227 0.577354 0.852284 11.00000 -1.20000 AFIX 0 C4 1 0.627601 0.665190 0.858630 11.00000 0.06571 0.07099 = 0.08213 -0.00511 0.00520 -0.02233 C5 1 0.706070 0.683014 0.864033 11.00000 0.07237 0.07619 = 0.10459 -0.01191 -0.00399 -0.01651 AFIX 43 H5 2 0.718724 0.728368 0.873881 11.00000 -1.20000 AFIX 0 C6 1 0.765353 0.636728 0.855487 11.00000 0.06039 0.09210 = 0.11058 -0.00341 -0.01106 -0.00307 AFIX 43 H6 2 0.818259 0.650958 0.859326 11.00000 -1.20000 AFIX 0 C7 1 0.806359 0.531735 0.817781 11.00000 0.05878 0.06364 = 0.10171 0.01231 -0.02300 -0.00924 C8 1 0.865265 0.568514 0.800752 11.00000 0.05395 0.08744 = 0.11682 -0.00564 -0.01819 -0.01819 AFIX 43 H8 2 0.885661 0.611155 0.810899 11.00000 -1.20000 AFIX 0 C9 1 0.895682 0.544604 0.768945 11.00000 0.05061 0.06065 = 0.12072 0.00399 -0.00050 -0.01264 AFIX 43 H9 2 0.935831 0.571435 0.757687 11.00000 -1.20000 AFIX 0 C10 1 0.867866 0.481978 0.753573 11.00000 0.04546 0.05688 = 0.09954 0.01463 -0.01186 -0.00407 C11 1 0.818552 0.439738 0.773261 11.00000 0.06674 0.05972 = 0.11176 0.00338 -0.01013 -0.00803 AFIX 43 H11 2 0.803925 0.393575 0.764964 11.00000 -1.20000 AFIX 0 C12 1 0.789997 0.463770 0.805041 11.00000 0.07303 0.07373 = 0.10392 0.01984 -0.00506 -0.01470 AFIX 43 H12 2 0.758063 0.432550 0.818584 11.00000 -1.20000 AFIX 0 C13 1 0.565739 0.719016 0.852307 11.00000 0.05975 0.07476 = 0.08959 -0.01332 0.00297 -0.01923 C14 1 0.486847 0.699269 0.849303 11.00000 0.07948 0.07248 = 0.09815 -0.00832 0.01691 -0.02139 AFIX 43 H14 2 0.468806 0.657281 0.860877 11.00000 -1.20000 AFIX 0 C15 1 0.434301 0.739606 0.829802 11.00000 0.05349 0.09654 = 0.11152 -0.01413 0.00796 -0.00345 AFIX 43 H15 2 0.381408 0.723724 0.828007 11.00000 -1.20000 AFIX 0 C16 1 0.456069 0.802297 0.812810 11.00000 0.06181 0.06790 = 0.10527 -0.01024 0.00773 -0.01271 C17 1 0.531331 0.827535 0.820753 11.00000 0.08149 0.07515 = 0.09908 -0.01204 -0.00619 -0.01484 AFIX 43 H17 2 0.546755 0.873842 0.812945 11.00000 -1.20000 AFIX 0 C18 1 0.584219 0.786073 0.839912 11.00000 0.07343 0.07011 = 0.10683 -0.00733 -0.00836 -0.02733 AFIX 43 H18 2 0.635003 0.804961 0.844566 11.00000 -1.20000 AFIX 0 C19 1 0.872560 0.471338 0.715167 11.00000 0.03972 0.05078 = 0.11021 0.00186 -0.00639 0.00074 C20 1 0.888107 0.530190 0.693973 11.00000 0.05395 0.06540 = 0.10633 0.00720 -0.00838 -0.01549 AFIX 43 H20 2 0.910900 0.572106 0.703824 11.00000 -1.20000 AFIX 0 C21 1 0.870534 0.528392 0.658229 11.00000 0.05419 0.07250 = 0.10530 0.01701 -0.00018 -0.00651 AFIX 43 H21 2 0.882754 0.568806 0.644105 11.00000 -1.20000 AFIX 0 C22 1 0.835278 0.468130 0.642905 11.00000 0.05705 0.04591 = 0.09987 -0.00173 0.00191 -0.00175 C23 1 0.831044 0.406966 0.663282 11.00000 0.08089 0.04502 = 0.12438 0.00205 -0.00611 -0.00547 AFIX 43 H23 2 0.816328 0.362660 0.652884 11.00000 -1.20000 AFIX 0 C24 1 0.848159 0.409463 0.699039 11.00000 0.08913 0.05706 = 0.10186 0.01013 -0.00552 -0.00974 AFIX 43 H24 2 0.842703 0.366985 0.712552 11.00000 -1.20000 AFIX 0 C25 1 0.414444 0.830753 0.781722 11.00000 0.05537 0.07181 = 0.10672 -0.00874 0.00072 -0.00372 C26 1 0.372348 0.780680 0.760699 11.00000 0.05013 0.07170 = 0.13257 -0.01804 0.00916 -0.01199 AFIX 43 H26 2 0.354121 0.736853 0.770458 11.00000 -1.20000 AFIX 0 C27 1 0.358233 0.796522 0.725857 11.00000 0.05748 0.09375 = 0.10351 -0.01960 -0.00510 -0.00156 AFIX 43 H27 2 0.329330 0.763321 0.712086 11.00000 -1.20000 AFIX 0 C28 1 0.385244 0.859848 0.710397 11.00000 0.05107 0.04855 = 0.13572 -0.01624 -0.00933 0.00695 C29 1 0.416773 0.911386 0.733042 11.00000 0.06006 0.06055 = 0.11592 -0.01852 -0.00640 -0.00048 AFIX 43 H29 2 0.429519 0.957466 0.724052 11.00000 -1.20000 AFIX 0 C30 1 0.430013 0.897494 0.768084 11.00000 0.06083 0.06363 = 0.11476 -0.02276 -0.00216 0.00175 AFIX 43 H30 2 0.449973 0.934311 0.782782 11.00000 -1.20000 AFIX 0 C31 1 0.794081 0.477261 0.608633 11.00000 0.04095 0.04946 = 0.10094 -0.00213 0.00148 -0.00254 C32 1 0.809038 0.537928 0.587757 11.00000 0.03934 0.05578 = 0.10522 -0.00775 -0.00006 0.00336 AFIX 43 H32 2 0.858884 0.560839 0.588478 11.00000 -1.20000 AFIX 0 C33 1 0.750027 0.563937 0.566069 11.00000 0.04316 0.04688 = 0.08633 -0.00899 0.00792 -0.00450 C34 1 0.676208 0.528266 0.564102 11.00000 0.03939 0.05622 = 0.08608 -0.00965 0.00060 -0.00322 C35 1 0.666839 0.462465 0.579873 11.00000 0.04528 0.04914 = 0.10704 -0.00083 -0.00123 -0.00602 AFIX 43 H35 2 0.621156 0.434400 0.575766 11.00000 -1.20000 AFIX 0 C36 1 0.725875 0.438097 0.601956 11.00000 0.05223 0.04468 = 0.11632 0.00121 0.00563 0.00348 AFIX 43 H36 2 0.719505 0.392791 0.612986 11.00000 -1.20000 AFIX 0 C37 1 0.395318 0.862826 0.671752 11.00000 0.06237 0.06324 = 0.09837 -0.02163 -0.01558 0.01399 C38 1 0.351164 0.819730 0.649546 11.00000 0.05082 0.07077 = 0.11524 -0.01956 -0.01433 0.01400 AFIX 43 H38 2 0.303056 0.799971 0.657668 11.00000 -1.20000 AFIX 0 C39 1 0.375724 0.805058 0.615977 11.00000 0.05319 0.06203 = 0.10311 -0.01852 -0.02409 0.01291 AFIX 43 H39 2 0.343597 0.776963 0.600981 11.00000 -1.20000 AFIX 0 C40 1 0.447896 0.831431 0.603897 11.00000 0.04574 0.05206 = 0.12014 -0.00653 -0.02196 -0.00135 C41 1 0.484180 0.882681 0.624024 11.00000 0.06756 0.06637 = 0.10139 -0.00458 -0.00526 -0.00370 AFIX 43 H41 2 0.526879 0.908927 0.614413 11.00000 -1.20000 AFIX 0 C42 1 0.460578 0.897224 0.657728 11.00000 0.06427 0.07133 = 0.12209 -0.01348 -0.00634 -0.01021 AFIX 43 H42 2 0.489018 0.930883 0.671426 11.00000 -1.20000 AFIX 0 C43 1 0.743369 0.637648 0.552169 11.00000 0.03498 0.06211 = 0.07882 -0.00526 0.00042 -0.00558 C44 1 0.666021 0.649582 0.545555 11.00000 0.04809 0.05151 = 0.07884 0.00155 0.00346 -0.00319 C45 1 0.620804 0.584755 0.552720 11.00000 0.04940 0.05310 = 0.07675 -0.00398 -0.00338 -0.00602 C46 1 0.811777 0.688394 0.551735 11.00000 0.04573 0.05077 = 0.09311 0.00273 -0.00457 -0.00054 C47 1 0.865107 0.686123 0.523872 11.00000 0.05439 0.06834 = 0.08766 -0.00464 0.00496 -0.01388 C48 1 0.931732 0.729396 0.525499 11.00000 0.05575 0.07234 = 0.08867 0.00508 0.01068 -0.01205 AFIX 43 H48 2 0.967575 0.728488 0.506481 11.00000 -1.20000 AFIX 0 C49 1 0.947831 0.773178 0.553300 11.00000 0.05196 0.05790 = 0.08525 0.00654 -0.00540 0.00011 C50 1 0.893439 0.774981 0.580626 11.00000 0.04730 0.06211 = 0.08383 0.00107 -0.00573 -0.00048 AFIX 43 H50 2 0.902778 0.805976 0.599887 11.00000 -1.20000 AFIX 0 C51 1 0.826310 0.732935 0.580474 11.00000 0.04607 0.05131 = 0.08334 0.00189 0.00506 0.00256 C52 1 0.492671 0.794450 0.575688 11.00000 0.04886 0.04394 = 0.10089 0.00443 -0.01296 0.00590 C53 1 0.479694 0.721847 0.570401 11.00000 0.03885 0.05491 = 0.09182 0.00817 -0.01027 -0.00020 AFIX 43 H53 2 0.430528 0.701550 0.576770 11.00000 -1.20000 AFIX 0 C54 1 0.537035 0.678466 0.556025 11.00000 0.04379 0.06026 = 0.07673 -0.00154 -0.01506 0.00169 C55 1 0.610446 0.709008 0.546174 11.00000 0.04799 0.04993 = 0.08075 0.00268 -0.00884 -0.00823 C56 1 0.619321 0.782518 0.546968 11.00000 0.04584 0.06699 = 0.09626 0.01408 -0.00930 -0.00413 AFIX 43 H56 2 0.665337 0.804036 0.537603 11.00000 -1.20000 AFIX 0 C57 1 0.560342 0.825396 0.561611 11.00000 0.04833 0.05020 = 0.11136 0.00648 -0.01952 -0.00039 AFIX 43 H57 2 0.566430 0.876079 0.561972 11.00000 -1.20000 AFIX 0 C58 1 0.543846 0.600515 0.557619 11.00000 0.03695 0.05278 = 0.08722 -0.00477 -0.00325 -0.00437 C59 1 0.477636 0.552171 0.567394 11.00000 0.03625 0.05432 = 0.07696 -0.00081 -0.00469 0.00173 C60 1 0.419844 0.536967 0.542425 11.00000 0.04194 0.05801 = 0.08288 -0.00448 0.00188 0.00470 C61 1 0.358621 0.490424 0.551024 11.00000 0.03653 0.05255 = 0.09310 -0.00218 -0.00174 0.00339 AFIX 43 H61 2 0.320187 0.479373 0.533850 11.00000 -1.20000 AFIX 0 C62 1 0.352250 0.459837 0.583901 11.00000 0.03924 0.05523 = 0.09230 -0.00013 0.00200 -0.00221 C63 1 0.408790 0.478239 0.608705 11.00000 0.04771 0.06539 = 0.07550 0.00302 0.00558 0.00432 AFIX 43 H63 2 0.404832 0.458603 0.631537 11.00000 -1.20000 AFIX 0 C64 1 0.471126 0.524622 0.601108 11.00000 0.04109 0.06062 = 0.08740 -0.01025 -0.00084 0.00166 C65 1 0.850750 0.635348 0.493420 11.00000 0.08607 0.12803 = 0.09125 -0.02558 0.01821 -0.04076 AFIX 137 H65A 2 0.803497 0.650388 0.480752 11.00000 -1.50000 H65B 2 0.843475 0.586442 0.502274 11.00000 -1.50000 H65C 2 0.896030 0.636503 0.477614 11.00000 -1.50000 AFIX 0 C66 1 1.022524 0.817369 0.555240 11.00000 0.04794 0.06543 = 0.10945 0.00608 -0.00411 -0.01267 AFIX 137 H66A 2 1.047507 0.818700 0.532187 11.00000 -1.50000 H66B 2 1.058620 0.795621 0.572145 11.00000 -1.50000 H66C 2 1.009720 0.866348 0.562642 11.00000 -1.50000 AFIX 0 C67 1 0.768808 0.733670 0.611087 11.00000 0.05721 0.06845 = 0.09420 -0.00603 0.00038 -0.00125 AFIX 137 H67A 2 0.718946 0.754985 0.603577 11.00000 -1.50000 H67B 2 0.790930 0.762091 0.630251 11.00000 -1.50000 H67C 2 0.759643 0.684404 0.619082 11.00000 -1.50000 AFIX 0 C68 1 0.423152 0.570447 0.506854 11.00000 0.05015 0.07810 = 0.08461 -0.00105 -0.00600 -0.00670 AFIX 137 H68A 2 0.472432 0.556938 0.495357 11.00000 -1.50000 H68B 2 0.420549 0.622796 0.509082 11.00000 -1.50000 H68C 2 0.378637 0.553495 0.492866 11.00000 -1.50000 AFIX 0 C69 1 0.286907 0.409873 0.592543 11.00000 0.05112 0.06567 = 0.10102 -0.00075 0.00508 -0.01170 AFIX 137 H69A 2 0.239055 0.425214 0.580415 11.00000 -1.50000 H69B 2 0.277755 0.410298 0.617813 11.00000 -1.50000 H69C 2 0.300859 0.361188 0.585092 11.00000 -1.50000 AFIX 0 C70 1 0.527900 0.544896 0.630015 11.00000 0.05906 0.08967 = 0.08969 -0.00443 -0.00352 -0.01803 AFIX 137 H70A 2 0.578297 0.520701 0.626172 11.00000 -1.50000 H70B 2 0.506170 0.530097 0.652600 11.00000 -1.50000 H70C 2 0.535912 0.596987 0.629951 11.00000 -1.50000 AFIX 0 RESI CYH 1 C1 1 0.590795 0.704706 0.745415 11.00000 0.17167 0.17980 = 0.15729 -0.05601 -0.00044 0.06536 AFIX 23 H1A 2 0.543185 0.713592 0.759631 11.00000 -1.20000 H1B 2 0.629407 0.742829 0.750885 11.00000 -1.20000 AFIX 0 C2 1 0.570123 0.708676 0.708293 11.00000 0.09608 0.11098 = 0.18636 0.01364 -0.00290 0.02038 AFIX 23 H2A 2 0.527611 0.673990 0.703128 11.00000 -1.20000 H2B 2 0.550691 0.757428 0.702702 11.00000 -1.20000 AFIX 0 C3 1 0.638291 0.692481 0.686949 11.00000 0.12735 0.15568 = 0.14544 0.02195 0.01093 0.02327 AFIX 23 H3A 2 0.677518 0.731235 0.689949 11.00000 -1.20000 H3B 2 0.622225 0.692059 0.662097 11.00000 -1.20000 AFIX 0 C4 1 0.676235 0.622141 0.695492 11.00000 0.12741 0.18498 = 0.15986 -0.02503 0.00024 0.06655 AFIX 23 H4A 2 0.641104 0.582660 0.688028 11.00000 -1.20000 H4B 2 0.725876 0.617814 0.682176 11.00000 -1.20000 AFIX 0 C5 1 0.693479 0.614221 0.733577 11.00000 0.10097 0.17810 = 0.18081 0.02165 -0.02096 0.04282 AFIX 23 H5A 2 0.708098 0.563838 0.738612 11.00000 -1.20000 H5B 2 0.738590 0.645164 0.739889 11.00000 -1.20000 AFIX 0 C6 1 0.624251 0.634459 0.754978 11.00000 0.16013 0.20124 = 0.12422 0.04660 0.01785 0.02322 AFIX 23 H6A 2 0.583218 0.597202 0.752277 11.00000 -1.20000 H6B 2 0.639859 0.635584 0.779882 11.00000 -1.20000 AFIX 0 RESI 0 RESI PEN 2 PART 1 21 C1 1 0.521481 0.963637 0.446801 21.00000 0.10149 0.08892 = 0.21119 0.02869 -0.02539 0.02566 AFIX 137 H1A 2 0.512865 1.015002 0.442827 21.00000 -1.50000 H1B 2 0.494539 0.948921 0.468261 21.00000 -1.50000 H1C 2 0.500599 0.936288 0.427004 21.00000 -1.50000 AFIX 0 C2 1 0.609552 0.949121 0.450410 21.00000 0.10907 0.11527 = 0.15064 0.01149 -0.00796 -0.00069 AFIX 23 H2A 2 0.636741 0.968264 0.429533 21.00000 -1.20000 H2B 2 0.629576 0.975535 0.471006 21.00000 -1.20000 AFIX 0 C3 1 0.629919 0.871338 0.454334 21.00000 0.08737 0.12113 = 0.10510 0.00044 0.01273 0.03188 AFIX 23 H3A 2 0.619687 0.845945 0.432079 21.00000 -1.20000 H3B 2 0.596446 0.849505 0.472620 21.00000 -1.20000 AFIX 0 C4 1 0.717410 0.862835 0.464420 21.00000 0.08256 0.12490 = 0.13423 -0.00059 0.00530 0.00060 AFIX 23 H4A 2 0.725631 0.881588 0.488337 21.00000 -1.20000 H4B 2 0.750182 0.891517 0.448244 21.00000 -1.20000 AFIX 0 C5 1 0.743686 0.783208 0.462930 21.00000 0.07583 0.12995 = 0.12603 0.00701 0.01138 0.01794 AFIX 137 H5A 2 0.799746 0.779873 0.468556 21.00000 -1.50000 H5B 2 0.734564 0.764230 0.439404 21.00000 -1.50000 H5C 2 0.713357 0.755190 0.479889 21.00000 -1.50000 AFIX 0 PART 0 RESI 0 RESI PEN 3 PART 2 -21 C1 1 0.527510 0.935837 0.441572 -21.00000 0.10558 0.17666 = 0.15809 0.04370 0.02074 -0.00369 AFIX 137 H1A 2 0.470212 0.935073 0.444104 -21.00000 -1.50000 H1B 2 0.545721 0.888855 0.433385 -21.00000 -1.50000 H1C 2 0.542415 0.972782 0.424598 -21.00000 -1.50000 AFIX 0 C2 1 0.565586 0.952844 0.477204 -21.00000 0.14385 0.15742 = 0.17594 0.02075 0.00830 -0.01238 AFIX 23 H2A 2 0.562313 1.005024 0.481874 -21.00000 -1.20000 H2B 2 0.537006 0.927334 0.495997 -21.00000 -1.20000 AFIX 0 C3 1 0.652031 0.929126 0.476915 -21.00000 0.13672 0.14389 = 0.16523 0.02773 0.00002 -0.02002 AFIX 23 H3A 2 0.671969 0.924677 0.501110 -21.00000 -1.20000 H3B 2 0.684572 0.964895 0.464405 -21.00000 -1.20000 AFIX 0 C4 1 0.656052 0.856057 0.458230 -21.00000 0.11483 0.16143 = 0.13815 0.01483 0.01234 -0.02706 AFIX 23 H4A 2 0.634913 0.859968 0.434214 -21.00000 -1.20000 H4B 2 0.625137 0.819662 0.471120 -21.00000 -1.20000 AFIX 0 C5 1 0.744022 0.834937 0.457372 -21.00000 0.09842 0.13134 = 0.13373 0.00904 -0.00140 -0.06302 AFIX 137 H5A 2 0.748769 0.783085 0.453614 -21.00000 -1.50000 H5B 2 0.768671 0.847792 0.479644 -21.00000 -1.50000 H5C 2 0.770307 0.860566 0.438315 -21.00000 -1.50000 PART 0 RESI 0 AFIX 0 HKLF 4 REM cu_Esser_DW_351_0m_a.res in Pbca REM wR2 = 0.287817, GooF = S = 1.05987, Restrained GooF = 1.05398 for all data REM R1 = 0.099021 for 4229 Fo > 4sig(Fo) and 0.168302 for all 7451 data REM 787 parameters refined using 307 restraints END WGHT 0.1084 28.5045 REM Highest difference peak 0.419, deepest hole -0.273, 1-sigma level 0.063 Q1 1 0.6819 0.6899 0.7591 11.00000 0.05 0.42 Q2 1 0.6648 0.9215 0.4478 11.00000 0.05 0.32 Q3 1 0.5683 0.7219 0.6569 11.00000 0.05 0.27 Q4 1 0.5863 0.6724 0.7519 11.00000 0.05 0.27 Q5 1 0.6472 0.7198 0.7321 11.00000 0.05 0.27 Q6 1 0.6168 0.5867 0.7187 11.00000 0.05 0.26 Q7 1 0.6228 0.6721 0.8221 11.00000 0.05 0.25 Q8 1 0.8886 0.5325 0.7324 11.00000 0.05 0.24 Q9 1 0.9098 0.4790 0.6512 11.00000 0.05 0.24 Q10 1 0.9233 0.4866 0.6791 11.00000 0.05 0.24 Q11 1 0.5822 1.0213 0.4704 11.00000 0.05 0.24 Q12 1 0.6556 0.5619 0.7126 11.00000 0.05 0.23 Q13 1 0.9404 0.5000 0.6419 11.00000 0.05 0.23 Q14 1 0.3792 0.7899 0.7913 11.00000 0.05 0.22 Q15 1 0.7600 0.4239 0.6696 11.00000 0.05 0.22 Q16 1 0.3645 0.8580 0.7396 11.00000 0.05 0.21 Q17 1 0.6449 0.9838 0.4925 11.00000 0.05 0.21 Q18 1 0.8649 0.4826 0.7837 11.00000 0.05 0.21 Q19 1 0.8989 0.5022 0.7622 11.00000 0.05 0.20 Q20 1 0.5679 0.8607 0.4426 11.00000 0.05 0.20 ; _shelx_res_checksum 20967 _shelx_hkl_file ; 1 0 0 3.58 0.95 1 0 0 3.07 0.98 -1 0 0 3.78 0.84 -1 0 0 4.07 0.93 -2 0 0 255.90 20.77 -2 0 0 246.60 20.68 2 0 0 255.27 20.76 2 0 0 235.47 20.62 3 0 0 0.63 2.93 -3 0 0 2.80 3.25 -3 0 0 -1.75 2.71 -4 0 0 4713.31 387.25 -4 0 0 4863.43 387.25 4 0 0 4766.19 387.35 4 0 0 4529.57 387.15 4 0 0 4683.55 387.13 -4 0 0 4656.41 387.34 -4 0 0 4799.44 387.07 -5 0 0 2.34 2.62 -5 0 0 1.70 2.94 -5 0 0 0.22 3.69 5 0 0 1.73 2.54 -5 0 0 4.27 3.93 5 0 0 3.51 2.42 5 0 0 4.29 3.72 5 0 0 3.31 3.68 6 0 0 14.23 3.37 -6 0 0 13.41 4.81 -6 0 0 18.70 4.75 -6 0 0 21.35 3.33 6 0 0 17.68 4.40 -6 0 0 23.97 5.10 6 0 0 14.27 4.67 -6 0 0 16.00 3.77 7 0 0 5.21 4.92 -7 0 0 -1.21 5.20 -7 0 0 0.71 3.73 -7 0 0 5.96 5.39 -7 0 0 -1.63 3.69 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28.40 0 -4 3 336.41 28.32 0 4 -3 338.89 28.66 0 -4 -3 350.40 28.42 0 -4 -3 336.78 28.75 0 -4 -3 360.74 28.93 1 4 -3 244.40 21.32 1 4 -3 248.02 21.37 1 -4 3 246.19 20.77 1 4 -3 266.42 21.22 1 -4 3 238.92 20.95 1 -4 3 273.25 21.46 -1 -4 -3 241.38 20.91 1 -4 3 243.09 20.99 -1 -4 -3 250.86 21.20 -1 -4 -3 245.99 20.79 -1 -4 -3 226.34 20.71 1 -4 3 252.28 21.06 -1 -4 -3 241.70 20.86 -1 -4 -3 251.14 21.53 1 -4 3 254.79 20.95 -1 -4 -3 243.27 21.01 1 -4 3 247.16 20.80 -1 -4 3 255.09 20.95 -1 -4 3 225.89 20.95 -1 -4 3 232.87 21.03 1 -4 -3 249.66 20.90 1 -4 -3 245.37 20.95 1 4 3 238.09 21.49 -1 -4 3 252.96 21.09 -1 4 -3 256.42 21.28 1 -4 -3 245.42 20.91 -1 -4 3 251.43 21.48 -1 -4 3 238.89 20.90 1 -4 -3 259.25 21.25 -1 -4 3 244.98 21.08 -1 -4 3 243.24 20.85 1 -4 -3 237.78 20.77 2 4 -3 1932.71 155.72 2 -4 3 1741.08 155.19 -2 -4 -3 1907.15 155.39 -2 -4 -3 1790.14 155.19 2 -4 3 2089.78 155.80 -2 -4 -3 1836.85 155.25 -2 -4 -3 1856.49 155.43 -2 4 3 1878.79 155.37 2 -4 3 1901.41 155.48 -2 -4 -3 1803.77 155.31 2 -4 3 1914.57 155.22 2 4 -3 1961.48 155.47 2 4 -3 1836.99 155.55 -2 -4 -3 1891.46 155.42 -2 -4 -3 1930.02 155.72 2 -4 3 1862.23 155.60 -2 -4 3 1985.29 155.47 -2 -4 3 1845.17 155.22 2 -4 -3 2008.23 155.46 -2 -4 3 2005.68 155.98 2 -4 -3 1909.24 155.42 -2 -4 3 1860.13 155.63 -2 4 -3 1888.61 155.52 2 -4 -3 1805.99 155.24 2 -4 -3 1882.07 155.36 -2 -4 3 1934.22 155.55 2 -4 -3 1984.28 155.36 -2 -4 3 1909.72 155.46 2 4 3 1858.13 155.61 2 -4 -3 1823.27 155.25 -2 -4 3 1873.61 155.37 -2 -4 3 1788.80 155.26 2 -4 -3 1845.13 155.34 3 4 -3 108.15 11.82 3 -4 3 110.48 10.82 -3 -4 -3 117.87 10.58 3 -4 3 114.17 11.56 -3 4 3 128.44 11.26 3 4 -3 110.83 11.30 -3 -4 -3 114.33 10.83 3 4 -3 108.51 12.92 -3 -4 -3 119.89 11.92 3 -4 3 107.64 10.83 -3 -4 -3 111.83 10.88 3 -4 3 105.31 11.01 -3 -4 -3 110.52 11.16 3 -4 3 115.01 11.27 3 -4 3 116.21 11.61 3 -4 3 115.10 10.54 3 -4 3 119.62 10.86 -3 -4 -3 118.08 11.23 3 4 -3 108.91 11.91 -3 -4 -3 113.94 10.45 3 -4 -3 118.56 12.35 3 -4 -3 121.99 10.62 -3 -4 3 108.01 11.33 3 -4 -3 112.44 11.30 -3 4 -3 107.47 11.25 -3 -4 3 118.73 11.00 -3 -4 3 98.15 11.14 3 4 3 113.31 11.76 3 -4 -3 133.74 12.09 -3 -4 3 120.17 10.50 -3 -4 3 121.49 11.21 3 -4 -3 119.33 10.54 -3 -4 3 114.67 10.65 -3 -4 3 118.61 10.52 3 -4 -3 119.62 11.06 -3 -4 3 120.56 11.06 3 -4 -3 122.43 10.83 3 4 3 110.67 11.06 3 4 3 111.52 10.47 -4 4 3 43.11 6.15 4 -4 3 58.82 6.32 -4 -4 -3 50.22 6.06 -4 -4 -3 52.89 5.58 4 4 -3 58.12 6.16 -4 4 3 57.38 6.01 4 -4 3 53.73 5.66 4 -4 3 45.81 5.49 4 -4 3 44.68 5.78 -4 -4 -3 60.29 5.71 -4 -4 -3 50.49 7.09 4 -4 3 38.22 6.16 4 -4 3 42.59 5.53 4 -4 3 41.36 6.50 -4 4 3 57.35 6.89 4 4 -3 52.15 6.26 4 4 -3 47.28 7.15 -4 -4 -3 57.93 6.29 -4 -4 -3 41.95 5.32 -4 -4 -3 55.16 6.32 4 -4 3 49.61 6.43 4 -4 -3 46.34 6.55 -4 -4 3 46.45 6.10 4 4 3 41.83 5.18 4 -4 -3 43.88 5.95 4 -4 -3 49.41 5.50 -4 -4 3 46.27 6.30 -4 -4 3 55.17 6.22 4 4 3 43.35 6.12 4 -4 -3 48.45 5.76 -4 4 -3 48.93 7.11 -4 -4 3 43.61 5.38 4 4 3 49.65 6.94 -4 -4 3 47.46 6.34 -4 -4 3 47.05 6.08 -4 -4 3 42.54 5.48 -4 -4 3 48.90 5.67 -4 4 -3 42.65 6.38 4 -4 -3 51.02 5.58 4 -4 -3 40.48 6.20 5 -4 3 257.21 22.91 5 -4 3 242.29 22.32 -5 4 3 250.29 23.36 5 -4 3 256.80 22.81 -5 -4 -3 264.99 22.45 -5 -4 -3 256.41 22.88 -5 -4 -3 260.92 22.27 -5 -4 -3 277.23 23.66 5 -4 3 254.75 22.30 -5 4 3 289.59 23.65 5 4 -3 266.37 23.17 5 4 -3 250.53 23.33 5 4 -3 263.03 22.33 -5 -4 -3 251.15 22.95 5 -4 3 276.28 22.36 5 4 -3 264.01 22.52 -5 4 3 240.25 22.43 5 -4 3 261.30 22.65 -5 4 3 236.72 22.98 5 -4 3 261.27 22.59 -5 -4 -3 281.12 22.32 5 4 -3 277.60 23.13 -5 -4 3 259.69 22.43 -5 -4 3 273.27 22.58 -5 -4 3 262.65 23.01 -5 4 -3 256.40 23.24 -5 -4 3 271.01 22.48 -5 -4 3 250.14 22.80 5 4 3 274.58 22.25 5 4 3 242.55 22.66 5 4 3 257.15 23.31 5 -4 -3 252.24 22.34 5 -4 -3 261.49 22.40 5 -4 -3 262.47 23.22 -5 -4 3 259.35 22.93 -5 -4 3 265.92 22.42 -5 -4 3 261.08 22.64 5 -4 -3 272.04 22.53 -5 4 -3 265.55 22.68 5 -4 -3 251.92 22.63 6 -4 3 -2.54 4.17 6 -4 3 0.61 7.30 -6 -4 -3 3.30 5.32 -6 -4 -3 11.20 4.03 -6 4 3 15.15 8.50 6 -4 3 6.54 5.66 6 -4 3 9.36 5.91 -6 -4 -3 11.94 4.65 -6 -4 -3 3.63 6.86 6 4 -3 -0.15 6.37 6 4 -3 4.31 3.82 -6 -4 -3 0.99 5.19 6 4 -3 6.01 5.55 -6 4 3 5.39 6.56 6 -4 3 6.80 4.26 6 4 -3 3.65 5.22 6 -4 3 2.41 5.64 -6 -4 -3 2.86 4.60 -6 4 3 1.96 4.15 6 4 3 6.71 4.50 6 4 3 -1.31 5.23 6 4 3 5.67 6.46 6 -4 -3 2.67 4.04 6 -4 -3 -2.27 5.66 -6 -4 3 4.53 4.19 -6 4 -3 14.78 6.63 6 -4 -3 6.51 3.38 6 -4 -3 4.73 4.50 -6 4 -3 3.43 5.09 6 -4 -3 5.98 4.75 6 4 3 5.25 3.60 -6 -4 3 12.49 5.70 6 -4 -3 -6.04 5.41 -6 4 -3 5.40 4.48 -6 -4 3 10.71 5.35 7 4 -3 28.69 7.02 -7 -4 -3 43.15 6.12 -7 4 3 22.54 7.69 7 -4 3 32.66 5.73 -7 -4 -3 38.68 7.71 -7 -4 -3 34.89 5.83 -7 4 3 27.18 9.38 7 -4 3 34.18 7.74 7 -4 3 28.18 7.53 -7 -4 -3 34.83 7.61 7 -4 3 36.61 5.87 7 4 -3 29.55 6.34 -7 4 3 31.33 6.32 7 -4 3 25.97 9.38 7 -4 3 20.26 6.60 -7 -4 -3 18.79 5.35 7 4 -3 23.47 5.33 7 -4 -3 32.84 7.47 7 4 3 26.08 5.78 7 -4 -3 28.73 5.99 7 -4 -3 28.68 5.03 -7 4 -3 24.56 6.78 -7 -4 3 35.57 7.53 7 -4 -3 25.12 5.68 7 4 3 31.56 5.46 -7 4 -3 26.87 8.06 -7 -4 3 33.19 6.65 -7 -4 3 31.71 5.69 7 4 3 28.90 6.75 -7 -4 3 32.33 5.84 7 -4 -3 28.22 9.30 -7 4 -3 38.56 6.18 7 -4 -3 29.61 8.54 7 -4 -3 25.31 6.64 7 4 3 24.17 5.55 8 -4 3 16.08 5.30 -8 4 3 23.14 5.38 8 4 -3 15.99 6.03 8 4 -3 15.78 4.77 -8 4 3 17.42 5.44 -8 4 3 18.04 7.63 8 -4 3 21.91 5.43 -8 -4 -3 19.18 6.98 8 -4 3 7.95 7.13 -8 -4 -3 24.40 7.06 8 -4 3 11.74 9.55 -8 -4 -3 19.95 5.43 8 4 -3 15.06 6.13 8 -4 3 15.89 7.65 -8 -4 -3 19.22 5.31 -8 4 3 13.23 8.55 8 4 3 18.20 5.15 -8 -4 3 9.65 6.83 8 -4 -3 9.82 5.29 -8 4 -3 20.22 5.70 -8 -4 3 15.25 4.99 -8 -4 3 22.58 7.28 8 -4 -3 13.19 7.42 8 -4 -3 2.33 8.26 8 -4 -3 22.11 5.58 8 4 3 11.32 4.65 -8 4 -3 12.28 6.61 -8 4 -3 6.31 7.89 8 -4 -3 12.41 7.02 -8 -4 3 13.15 5.66 8 4 3 15.44 5.42 8 -4 -3 13.65 4.44 8 4 3 26.03 8.13 -8 -4 3 17.98 5.22 -9 -4 -3 128.91 14.65 9 -4 3 133.15 15.52 -9 -4 -3 123.04 12.88 -9 4 3 139.02 15.37 9 -4 3 131.73 13.04 -9 4 3 119.91 14.33 9 4 -3 108.38 13.22 9 -4 3 172.29 16.72 9 -4 3 125.40 12.73 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