data_1 _audit_creation_method SHELXL-2014 _chemical_name_systematic ; ? ; _chemical_name_common S69 _chemical_melting_point ? _chemical_formula_moiety 'C36 H36 Br2 Cu2 N4 O4, 1.87(H2O)' _chemical_formula_sum 'C36 H39.75 Br2 Cu2 N4 O5.87' _chemical_formula_weight 909.33 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' 'Cu' 'Cu' 0.3201 1.2651 '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/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 10.0229(6) _cell_length_b 24.6728(14) _cell_length_c 15.0813(8) _cell_angle_alpha 90 _cell_angle_beta 98.3976(19) _cell_angle_gamma 90 _cell_volume 3689.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9848 _cell_measurement_theta_min 2.8270 _cell_measurement_theta_max 27.5388 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.637 _exptl_crystal_F_000 1835 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.440 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.110 _exptl_absorpt_coefficient_mu 3.368 _shelx_estimated_absorpt_T_min 0.319 _shelx_estimated_absorpt_T_max 0.708 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.49 _exptl_absorpt_correction_T_max 0.71 _exptl_absorpt_process_details 'SADABS V2012/1 (Bruker AXS Inc.)' _exptl_special_details ; ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'microfocus sealed X-ray tube' _diffrn_measurement_device_type 'Bruker D8 QUEST area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 10.4167 _diffrn_reflns_number 113986 _diffrn_reflns_av_unetI/netI 0.0203 _diffrn_reflns_av_R_equivalents 0.0488 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.214 _diffrn_reflns_theta_max 27.563 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 8500 _reflns_number_gt 7317 _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 APEX2' _computing_cell_refinement 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_data_reduction 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_molecular_graphics 'DIAMOND (Crystal Impact)' _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^)+(0.0239P)^2^+2.9693P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 8500 _refine_ls_number_parameters 480 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0338 _refine_ls_R_factor_gt 0.0242 _refine_ls_wR_factor_ref 0.0554 _refine_ls_wR_factor_gt 0.0520 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.002 _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 C2 C 0.61907(19) 0.23570(7) 0.44211(13) 0.0190(4) Uani 1 1 d . . . . . H2A H 0.5407 0.2366 0.4752 0.023 Uiso 1 1 calc R U . . . H2B H 0.6824 0.2075 0.4694 0.023 Uiso 1 1 calc R U . . . C3 C 0.57257(19) 0.22239(7) 0.34474(14) 0.0195(4) Uani 1 1 d . . . . . H3A H 0.6510 0.2212 0.3118 0.023 Uiso 1 1 calc R U . . . H3B H 0.5285 0.1864 0.3398 0.023 Uiso 1 1 calc R U . . . C5 C 0.50580(18) 0.31319(7) 0.33047(12) 0.0150(4) Uani 1 1 d . . . . . C6 C 0.63202(18) 0.32535(7) 0.39345(12) 0.0149(4) Uani 1 1 d . . . . . C7 C 0.41252(18) 0.35753(7) 0.29687(12) 0.0149(4) Uani 1 1 d . . . . . C8 C 0.35253(18) 0.35851(7) 0.20704(12) 0.0146(4) Uani 1 1 d . . . . . H8 H 0.3761 0.3317 0.1669 0.018 Uiso 1 1 calc R U . . . C9 C 0.25955(18) 0.39795(7) 0.17604(12) 0.0158(4) Uani 1 1 d . . . . . H9 H 0.2189 0.3980 0.1151 0.019 Uiso 1 1 calc R U . . . C10 C 0.22535(18) 0.43777(7) 0.23446(13) 0.0160(4) Uani 1 1 d . . . . . C11 C 0.28535(19) 0.43757(8) 0.32347(13) 0.0190(4) Uani 1 1 d . . . . . H11 H 0.2628 0.4647 0.3634 0.023 Uiso 1 1 calc R U . . . C12 C 0.37802(19) 0.39783(8) 0.35380(13) 0.0181(4) Uani 1 1 d . . . . . H12 H 0.4189 0.3980 0.4147 0.022 Uiso 1 1 calc R U . . . C14 C 0.0988(2) 0.51752(9) 0.25450(15) 0.0295(5) Uani 1 1 d . . . . . H14A H 0.1784 0.5395 0.2762 0.044 Uiso 1 1 calc R U . . . H14B H 0.0637 0.5011 0.3056 0.044 Uiso 1 1 calc R U . . . H14C H 0.0293 0.5406 0.2211 0.044 Uiso 1 1 calc R U . . . C15 C 0.69447(18) 0.37957(7) 0.39037(12) 0.0144(4) Uani 1 1 d . . . . . C16 C 0.72084(19) 0.40097(8) 0.30891(12) 0.0176(4) Uani 1 1 d . . . . . H16 H 0.6993 0.3804 0.2554 0.021 Uiso 1 1 calc R U . . . C17 C 0.7778(2) 0.45168(8) 0.30551(12) 0.0194(4) Uani 1 1 d . . . . . H17 H 0.7987 0.4653 0.2502 0.023 Uiso 1 1 calc R U . . . C18 C 0.80485(19) 0.48302(8) 0.38287(13) 0.0188(4) Uani 1 1 d . . . . . C19 C 0.7806(2) 0.46193(8) 0.46412(13) 0.0234(4) Uani 1 1 d . . . . . H19 H 0.8007 0.4828 0.5173 0.028 Uiso 1 1 calc R U . . . C20 C 0.7270(2) 0.41023(8) 0.46777(13) 0.0208(4) Uani 1 1 d . . . . . H20 H 0.7125 0.3956 0.5239 0.025 Uiso 1 1 calc R U . . . C22 C 0.8636(2) 0.57068(8) 0.44493(14) 0.0281(5) Uani 1 1 d . . . . . H22A H 0.9250 0.5562 0.4959 0.042 Uiso 1 1 calc R U . . . H22B H 0.7739 0.5757 0.4622 0.042 Uiso 1 1 calc R U . . . H22C H 0.8977 0.6056 0.4269 0.042 Uiso 1 1 calc R U . . . C24 C 1.04247(17) 0.22843(7) 0.42897(11) 0.0121(3) Uani 1 1 d . . . . . C25 C 1.14154(17) 0.21901(7) 0.36557(11) 0.0122(3) Uani 1 1 d . . . . . C27 C 1.06893(18) 0.30181(7) 0.30129(12) 0.0143(4) Uani 1 1 d . . . . . H27A H 0.9772 0.2931 0.2706 0.017 Uiso 1 1 calc R U . . . H27B H 1.1062 0.3312 0.2675 0.017 Uiso 1 1 calc R U . . . C28 C 1.06168(18) 0.32044(7) 0.39586(12) 0.0144(4) Uani 1 1 d . . . . . H28A H 1.1531 0.3300 0.4260 0.017 Uiso 1 1 calc R U . . . H28B H 1.0042 0.3531 0.3946 0.017 Uiso 1 1 calc R U . . . C29 C 0.98588(17) 0.18133(7) 0.47121(12) 0.0132(3) Uani 1 1 d . . . . . C30 C 0.97064(18) 0.18201(7) 0.56157(12) 0.0153(4) Uani 1 1 d . . . . . H30 H 0.9990 0.2127 0.5975 0.018 Uiso 1 1 calc R U . . . C31 C 0.91409(19) 0.13785(8) 0.59875(12) 0.0185(4) Uani 1 1 d . . . . . H31 H 0.9035 0.1385 0.6603 0.022 Uiso 1 1 calc R U . . . C32 C 0.87271(19) 0.09274(8) 0.54721(12) 0.0181(4) Uani 1 1 d . . . . . C33 C 0.8844(2) 0.09210(8) 0.45646(12) 0.0194(4) Uani 1 1 d . . . . . H33 H 0.8532 0.0619 0.4202 0.023 Uiso 1 1 calc R U . . . C34 C 0.9423(2) 0.13619(7) 0.41957(12) 0.0182(4) Uani 1 1 d . . . . . H34 H 0.9524 0.1356 0.3579 0.022 Uiso 1 1 calc R U . . . C36 C 0.7995(2) 0.00072(8) 0.54473(14) 0.0286(5) Uani 1 1 d . . . . . H36A H 0.8775 -0.0082 0.5151 0.043 Uiso 1 1 calc R U . . . H36B H 0.7190 0.0039 0.4997 0.043 Uiso 1 1 calc R U . . . H36C H 0.7859 -0.0280 0.5874 0.043 Uiso 1 1 calc R U . . . C37 C 1.23067(18) 0.17097(7) 0.37502(12) 0.0135(3) Uani 1 1 d . . . . . C38 C 1.30701(19) 0.15883(7) 0.45752(12) 0.0157(4) Uani 1 1 d . . . . . H38 H 1.2933 0.1786 0.5094 0.019 Uiso 1 1 calc R U . . . C39 C 1.40265(19) 0.11800(7) 0.46399(12) 0.0168(4) Uani 1 1 d . . . . . H39 H 1.4556 0.1103 0.5201 0.020 Uiso 1 1 calc R U . . . C40 C 1.42128(19) 0.08830(7) 0.38833(13) 0.0171(4) Uani 1 1 d . . . . . C41 C 1.34328(19) 0.09879(7) 0.30645(12) 0.0167(4) Uani 1 1 d . . . . . H41 H 1.3546 0.0778 0.2552 0.020 Uiso 1 1 calc R U . . . C42 C 1.24823(18) 0.14028(7) 0.29992(12) 0.0150(4) Uani 1 1 d . . . . . H42 H 1.1949 0.1478 0.2439 0.018 Uiso 1 1 calc R U . . . C44 C 1.5390(3) 0.01722(10) 0.32675(16) 0.0390(6) Uani 1 1 d . . . . . H44A H 1.5641 0.0410 0.2798 0.059 Uiso 1 1 calc R U . . . H44B H 1.4559 -0.0023 0.3038 0.059 Uiso 1 1 calc R U . . . H44C H 1.6117 -0.0089 0.3447 0.059 Uiso 1 1 calc R U . . . N1 N 0.68683(15) 0.28911(6) 0.44821(10) 0.0154(3) Uani 1 1 d . . . . . N4 N 0.47653(15) 0.26424(6) 0.30562(10) 0.0166(3) Uani 1 1 d . . . . . N23 N 1.00493(15) 0.27684(6) 0.44610(10) 0.0130(3) Uani 1 1 d . . . . . N26 N 1.15556(15) 0.25341(6) 0.30322(10) 0.0126(3) Uani 1 1 d . . . . . O13 O 0.13546(14) 0.47567(5) 0.19691(9) 0.0215(3) Uani 1 1 d . . . . . O21 O 0.85491(15) 0.53352(5) 0.37158(9) 0.0238(3) Uani 1 1 d . . . . . O35 O 0.82333(15) 0.05099(6) 0.59132(9) 0.0260(3) Uani 1 1 d . . . . . O43 O 1.51756(14) 0.04903(6) 0.40227(9) 0.0242(3) Uani 1 1 d . . . . . Cu1 Cu 0.86680(2) 0.29564(2) 0.52077(2) 0.01378(5) Uani 1 1 d . . . . . Cu2 Cu 0.30137(2) 0.24362(2) 0.23082(2) 0.01402(5) Uani 1 1 d . . . . . Br1 Br 0.89019(2) 0.32175(2) 0.67166(2) 0.02228(5) Uani 1 1 d . . . . . Br2 Br 0.33498(2) 0.21156(2) 0.08856(2) 0.02152(5) Uani 1 1 d . . . . . O1S O 0.6553(3) 0.21706(12) 0.6624(2) 0.0341(10) Uani 0.526(5) 1 d G . P . . H1SA H 0.7230 0.2378 0.6551 0.051 Uiso 0.526(5) 1 d G U P . . H1SB H 0.5808 0.2355 0.6516 0.051 Uiso 0.526(5) 1 d G U P . . O2S O 0.5838(2) 0.38142(8) 0.66522(14) 0.0447(5) Uani 1 1 d . . . . . H1S H 0.527(3) 0.3575(13) 0.647(2) 0.059(10) Uiso 1 1 d . . . . . H2S H 0.659(4) 0.3658(14) 0.668(2) 0.076(12) Uiso 1 1 d . . . . . O3S O 0.4633(8) 0.4614(3) 0.5651(4) 0.070(3) Uani 0.347(6) 1 d G . P . . H35A H 0.5087 0.4386 0.6017 0.106 Uiso 0.347(6) 1 d G U P . . H35B H 0.4586 0.4923 0.5920 0.106 Uiso 0.347(6) 1 d G U P . . 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 C2 0.0155(9) 0.0161(9) 0.0242(10) 0.0021(8) -0.0009(8) -0.0015(7) C3 0.0152(9) 0.0133(9) 0.0285(11) -0.0020(8) -0.0021(8) 0.0002(7) C5 0.0129(8) 0.0189(9) 0.0135(9) -0.0010(7) 0.0026(7) -0.0002(7) C6 0.0139(9) 0.0169(9) 0.0145(9) -0.0041(7) 0.0038(7) -0.0004(7) C7 0.0128(8) 0.0154(8) 0.0165(9) 0.0010(7) 0.0024(7) -0.0022(7) C8 0.0165(9) 0.0123(8) 0.0156(9) -0.0018(7) 0.0044(7) -0.0029(7) C9 0.0167(9) 0.0158(9) 0.0149(9) 0.0031(7) 0.0025(7) -0.0042(7) C10 0.0137(9) 0.0152(9) 0.0202(9) 0.0037(7) 0.0062(7) -0.0007(7) C11 0.0196(10) 0.0186(9) 0.0198(9) -0.0023(7) 0.0059(8) 0.0020(7) C12 0.0173(9) 0.0215(9) 0.0151(9) -0.0023(7) 0.0011(7) 0.0004(7) C14 0.0316(12) 0.0296(11) 0.0290(11) 0.0027(9) 0.0096(9) 0.0142(9) C15 0.0123(8) 0.0144(8) 0.0157(9) -0.0008(7) 0.0001(7) 0.0002(7) C16 0.0188(9) 0.0215(9) 0.0128(9) -0.0049(7) 0.0030(7) -0.0023(7) C17 0.0222(10) 0.0237(10) 0.0131(9) -0.0004(7) 0.0051(8) -0.0043(8) C18 0.0203(10) 0.0163(9) 0.0200(10) -0.0012(7) 0.0039(8) -0.0025(7) C19 0.0365(12) 0.0199(10) 0.0135(9) -0.0048(7) 0.0023(8) -0.0062(9) C20 0.0308(11) 0.0192(9) 0.0121(9) 0.0008(7) 0.0026(8) -0.0036(8) C22 0.0409(13) 0.0178(10) 0.0261(11) -0.0052(8) 0.0063(10) -0.0072(9) C24 0.0122(8) 0.0142(8) 0.0091(8) 0.0004(6) -0.0013(7) -0.0007(7) C25 0.0128(8) 0.0129(8) 0.0104(8) -0.0015(6) 0.0000(7) -0.0012(7) C27 0.0153(9) 0.0127(8) 0.0148(9) 0.0029(7) 0.0021(7) 0.0011(7) C28 0.0156(9) 0.0109(8) 0.0172(9) 0.0014(7) 0.0034(7) -0.0005(7) C29 0.0123(8) 0.0141(8) 0.0133(8) 0.0020(7) 0.0018(7) 0.0006(7) C30 0.0160(9) 0.0173(9) 0.0125(9) -0.0014(7) 0.0015(7) -0.0017(7) C31 0.0221(10) 0.0247(10) 0.0092(8) 0.0005(7) 0.0040(7) -0.0050(8) C32 0.0190(9) 0.0195(9) 0.0156(9) 0.0042(7) 0.0023(7) -0.0064(8) C33 0.0275(10) 0.0164(9) 0.0140(9) -0.0014(7) 0.0020(8) -0.0061(8) C34 0.0257(10) 0.0186(9) 0.0106(8) -0.0003(7) 0.0044(7) -0.0027(8) C36 0.0383(13) 0.0208(10) 0.0263(11) 0.0047(8) 0.0037(10) -0.0107(9) C37 0.0155(8) 0.0116(8) 0.0141(8) 0.0019(7) 0.0047(7) -0.0011(7) C38 0.0208(9) 0.0150(9) 0.0120(8) -0.0009(7) 0.0048(7) 0.0007(7) C39 0.0208(10) 0.0149(9) 0.0146(9) 0.0029(7) 0.0021(7) 0.0022(7) C40 0.0178(9) 0.0128(8) 0.0218(10) 0.0014(7) 0.0061(8) 0.0006(7) C41 0.0205(9) 0.0153(9) 0.0152(9) -0.0030(7) 0.0057(7) -0.0009(7) C42 0.0166(9) 0.0152(8) 0.0132(8) 0.0018(7) 0.0026(7) -0.0013(7) C44 0.0430(14) 0.0352(13) 0.0375(13) -0.0123(11) 0.0013(11) 0.0230(11) N1 0.0142(7) 0.0164(7) 0.0159(8) -0.0009(6) 0.0032(6) -0.0002(6) N4 0.0144(7) 0.0170(8) 0.0180(8) -0.0016(6) 0.0013(6) 0.0003(6) N23 0.0124(7) 0.0142(7) 0.0121(7) 0.0012(6) 0.0000(6) -0.0002(6) N26 0.0126(7) 0.0129(7) 0.0117(7) 0.0002(6) -0.0001(6) -0.0002(6) O13 0.0232(7) 0.0188(7) 0.0228(7) 0.0032(5) 0.0042(6) 0.0069(6) O21 0.0344(8) 0.0181(7) 0.0204(7) -0.0034(6) 0.0092(6) -0.0086(6) O35 0.0377(9) 0.0240(7) 0.0166(7) 0.0032(6) 0.0052(6) -0.0159(6) O43 0.0271(8) 0.0211(7) 0.0243(7) -0.0026(6) 0.0030(6) 0.0115(6) Cu1 0.01355(11) 0.01413(11) 0.01358(11) -0.00041(8) 0.00171(8) 0.00052(8) Cu2 0.01370(11) 0.01541(11) 0.01309(11) 0.00034(8) 0.00241(8) -0.00157(8) Br1 0.02366(10) 0.02804(11) 0.01389(9) -0.00502(7) -0.00142(7) 0.00522(8) Br2 0.03143(11) 0.02007(10) 0.01417(9) -0.00117(7) 0.00706(8) -0.00299(8) O1S 0.0319(18) 0.0375(19) 0.0358(19) 0.0068(14) 0.0150(15) 0.0061(14) O2S 0.0330(10) 0.0486(12) 0.0561(12) 0.0062(10) 0.0182(9) 0.0037(10) O3S 0.085(5) 0.054(4) 0.066(5) -0.005(3) -0.012(4) 0.032(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C2 N1 1.479(2) . ? C2 C3 1.511(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N4 1.475(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C5 N4 1.286(2) . ? C5 C7 1.480(2) . ? C5 C6 1.497(2) . ? C6 N1 1.285(2) . ? C6 C15 1.481(2) . ? C7 C12 1.390(3) . ? C7 C8 1.400(3) . ? C8 C9 1.381(3) . ? C8 H8 0.9500 . ? C9 C10 1.396(3) . ? C9 H9 0.9500 . ? C10 O13 1.363(2) . ? C10 C11 1.388(3) . ? C11 C12 1.382(3) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C14 O13 1.431(2) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C20 1.389(3) . ? C15 C16 1.397(3) . ? C16 C17 1.379(3) . ? C16 H16 0.9500 . ? C17 C18 1.393(3) . ? C17 H17 0.9500 . ? C18 O21 1.363(2) . ? C18 C19 1.385(3) . ? C19 C20 1.388(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C22 O21 1.430(2) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C24 N23 1.290(2) . ? C24 C29 1.478(2) . ? C24 C25 1.494(2) . ? C25 N26 1.289(2) . ? C25 C37 1.479(2) . ? C27 N26 1.474(2) . ? C27 C28 1.510(2) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 N23 1.477(2) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.392(3) . ? C29 C30 1.393(2) . ? C30 C31 1.384(3) . ? C30 H30 0.9500 . ? C31 C32 1.386(3) . ? C31 H31 0.9500 . ? C32 O35 1.358(2) . ? C32 C33 1.391(3) . ? C33 C34 1.387(3) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C36 O35 1.428(2) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.395(3) . ? C37 C42 1.395(2) . ? C38 C39 1.384(3) . ? C38 H38 0.9500 . ? C39 C40 1.392(3) . ? C39 H39 0.9500 . ? C40 O43 1.362(2) . ? C40 C41 1.386(3) . ? C41 C42 1.392(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C44 O43 1.425(3) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? N1 Cu1 1.9750(15) . ? N4 Cu2 2.0088(15) . ? N23 Cu1 1.9635(15) . ? N26 Cu2 1.9627(15) 1_655 ? Cu1 Br1 2.3437(3) . ? Cu2 N26 1.9628(15) 1_455 ? Cu2 Br2 2.3565(3) . ? O1S H1SA 0.8688 . ? O1S H1SB 0.8691 . ? O2S H1S 0.84(3) . ? O2S H2S 0.84(4) . ? O3S H35A 0.8697 . ? O3S H35B 0.8690 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C2 C3 109.13(15) . . ? N1 C2 H2A 109.9 . . ? C3 C2 H2A 109.9 . . ? N1 C2 H2B 109.9 . . ? C3 C2 H2B 109.9 . . ? H2A C2 H2B 108.3 . . ? N4 C3 C2 109.11(15) . . ? N4 C3 H3A 109.9 . . ? C2 C3 H3A 109.9 . . ? N4 C3 H3B 109.9 . . ? C2 C3 H3B 109.9 . . ? H3A C3 H3B 108.3 . . ? N4 C5 C7 119.27(16) . . ? N4 C5 C6 120.59(16) . . ? C7 C5 C6 120.14(16) . . ? N1 C6 C15 120.39(16) . . ? N1 C6 C5 120.71(16) . . ? C15 C6 C5 118.89(16) . . ? C12 C7 C8 118.37(17) . . ? C12 C7 C5 121.26(16) . . ? C8 C7 C5 120.32(16) . . ? C9 C8 C7 120.87(17) . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C8 C9 C10 119.89(17) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? O13 C10 C11 124.81(17) . . ? O13 C10 C9 115.41(16) . . ? C11 C10 C9 119.75(17) . . ? C12 C11 C10 119.86(17) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C7 121.26(17) . . ? C11 C12 H12 119.4 . . ? C7 C12 H12 119.4 . . ? O13 C14 H14A 109.5 . . ? O13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? O13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C15 C16 118.79(17) . . ? C20 C15 C6 120.95(17) . . ? C16 C15 C6 120.26(16) . . ? C17 C16 C15 120.51(17) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C18 120.22(17) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? O21 C18 C19 124.69(17) . . ? O21 C18 C17 115.66(17) . . ? C19 C18 C17 119.65(17) . . ? C18 C19 C20 119.93(17) . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C19 C20 C15 120.79(18) . . ? C19 C20 H20 119.6 . . ? C15 C20 H20 119.6 . . ? O21 C22 H22A 109.5 . . ? O21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? O21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N23 C24 C29 120.02(16) . . ? N23 C24 C25 120.87(16) . . ? C29 C24 C25 119.11(15) . . ? N26 C25 C37 117.99(16) . . ? N26 C25 C24 121.18(15) . . ? C37 C25 C24 120.78(15) . . ? N26 C27 C28 109.71(14) . . ? N26 C27 H27A 109.7 . . ? C28 C27 H27A 109.7 . . ? N26 C27 H27B 109.7 . . ? C28 C27 H27B 109.7 . . ? H27A C27 H27B 108.2 . . ? N23 C28 C27 109.76(14) . . ? N23 C28 H28A 109.7 . . ? C27 C28 H28A 109.7 . . ? N23 C28 H28B 109.7 . . ? C27 C28 H28B 109.7 . . ? H28A C28 H28B 108.2 . . ? C34 C29 C30 119.10(16) . . ? C34 C29 C24 119.79(16) . . ? C30 C29 C24 121.07(16) . . ? C31 C30 C29 119.78(17) . . ? C31 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C30 C31 C32 120.77(17) . . ? C30 C31 H31 119.6 . . ? C32 C31 H31 119.6 . . ? O35 C32 C31 115.78(16) . . ? O35 C32 C33 124.23(17) . . ? C31 C32 C33 119.98(17) . . ? C34 C33 C32 119.09(17) . . ? C34 C33 H33 120.5 . . ? C32 C33 H33 120.5 . . ? C33 C34 C29 121.23(17) . . ? C33 C34 H34 119.4 . . ? C29 C34 H34 119.4 . . ? O35 C36 H36A 109.5 . . ? O35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? O35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C42 119.34(16) . . ? C38 C37 C25 120.21(16) . . ? C42 C37 C25 120.20(16) . . ? C39 C38 C37 120.22(17) . . ? C39 C38 H38 119.9 . . ? C37 C38 H38 119.9 . . ? C38 C39 C40 120.00(17) . . ? C38 C39 H39 120.0 . . ? C40 C39 H39 120.0 . . ? O43 C40 C41 124.42(17) . . ? O43 C40 C39 115.15(16) . . ? C41 C40 C39 120.42(17) . . ? C40 C41 C42 119.45(17) . . ? C40 C41 H41 120.3 . . ? C42 C41 H41 120.3 . . ? C41 C42 C37 120.53(17) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? O43 C44 H44A 109.5 . . ? O43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? O43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C6 N1 C2 115.51(15) . . ? C6 N1 Cu1 124.72(13) . . ? C2 N1 Cu1 118.76(11) . . ? C5 N4 C3 115.67(15) . . ? C5 N4 Cu2 123.03(13) . . ? C3 N4 Cu2 120.88(12) . . ? C24 N23 C28 115.23(15) . . ? C24 N23 Cu1 125.78(12) . . ? C28 N23 Cu1 118.60(11) . . ? C25 N26 C27 114.90(15) . . ? C25 N26 Cu2 119.60(12) . 1_655 ? C27 N26 Cu2 124.95(11) . 1_655 ? C10 O13 C14 117.09(15) . . ? C18 O21 C22 118.12(15) . . ? C32 O35 C36 117.65(15) . . ? C40 O43 C44 117.03(16) . . ? N23 Cu1 N1 109.05(6) . . ? N23 Cu1 Br1 130.01(4) . . ? N1 Cu1 Br1 120.94(5) . . ? N26 Cu2 N4 108.49(6) 1_455 . ? N26 Cu2 Br2 139.89(4) 1_455 . ? N4 Cu2 Br2 111.52(5) . . ? H1SA O1S H1SB 109.5 . . ? H1S O2S H2S 105(3) . . ? H35A O3S H35B 109.4 . . ? 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 N1 C2 C3 N4 -60.53(19) . . . . ? N4 C5 C6 N1 -25.5(3) . . . . ? C7 C5 C6 N1 153.90(17) . . . . ? N4 C5 C6 C15 153.29(17) . . . . ? C7 C5 C6 C15 -27.3(2) . . . . ? N4 C5 C7 C12 135.46(19) . . . . ? C6 C5 C7 C12 -43.9(3) . . . . ? N4 C5 C7 C8 -41.9(3) . . . . ? C6 C5 C7 C8 138.69(18) . . . . ? C12 C7 C8 C9 -1.1(3) . . . . ? C5 C7 C8 C9 176.33(16) . . . . ? C7 C8 C9 C10 0.6(3) . . . . ? C8 C9 C10 O13 178.31(16) . . . . ? C8 C9 C10 C11 0.2(3) . . . . ? O13 C10 C11 C12 -178.29(17) . . . . ? C9 C10 C11 C12 -0.3(3) . . . . ? C10 C11 C12 C7 -0.3(3) . . . . ? C8 C7 C12 C11 1.0(3) . . . . ? C5 C7 C12 C11 -176.47(17) . . . . ? N1 C6 C15 C20 -52.8(3) . . . . ? C5 C6 C15 C20 128.43(19) . . . . ? N1 C6 C15 C16 127.65(19) . . . . ? C5 C6 C15 C16 -51.1(2) . . . . ? C20 C15 C16 C17 -0.2(3) . . . . ? C6 C15 C16 C17 179.39(17) . . . . ? C15 C16 C17 C18 -2.5(3) . . . . ? C16 C17 C18 O21 -176.85(18) . . . . ? C16 C17 C18 C19 3.3(3) . . . . ? O21 C18 C19 C20 178.82(19) . . . . ? C17 C18 C19 C20 -1.4(3) . . . . ? C18 C19 C20 C15 -1.4(3) . . . . ? C16 C15 C20 C19 2.1(3) . . . . ? C6 C15 C20 C19 -177.42(18) . . . . ? N23 C24 C25 N26 -25.5(3) . . . . ? C29 C24 C25 N26 153.62(16) . . . . ? N23 C24 C25 C37 151.88(17) . . . . ? C29 C24 C25 C37 -29.0(2) . . . . ? N26 C27 C28 N23 -59.89(18) . . . . ? N23 C24 C29 C34 134.59(19) . . . . ? C25 C24 C29 C34 -44.5(2) . . . . ? N23 C24 C29 C30 -43.0(2) . . . . ? C25 C24 C29 C30 137.86(17) . . . . ? C34 C29 C30 C31 0.7(3) . . . . ? C24 C29 C30 C31 178.32(17) . . . . ? C29 C30 C31 C32 0.2(3) . . . . ? C30 C31 C32 O35 177.62(18) . . . . ? C30 C31 C32 C33 -1.8(3) . . . . ? O35 C32 C33 C34 -176.99(19) . . . . ? C31 C32 C33 C34 2.3(3) . . . . ? C32 C33 C34 C29 -1.4(3) . . . . ? C30 C29 C34 C33 -0.1(3) . . . . ? C24 C29 C34 C33 -177.75(18) . . . . ? N26 C25 C37 C38 126.29(18) . . . . ? C24 C25 C37 C38 -51.1(2) . . . . ? N26 C25 C37 C42 -48.0(2) . . . . ? C24 C25 C37 C42 134.60(17) . . . . ? C42 C37 C38 C39 2.3(3) . . . . ? C25 C37 C38 C39 -171.98(17) . . . . ? C37 C38 C39 C40 -1.1(3) . . . . ? C38 C39 C40 O43 -179.80(17) . . . . ? C38 C39 C40 C41 -0.9(3) . . . . ? O43 C40 C41 C42 -179.59(17) . . . . ? C39 C40 C41 C42 1.6(3) . . . . ? C40 C41 C42 C37 -0.4(3) . . . . ? C38 C37 C42 C41 -1.6(3) . . . . ? C25 C37 C42 C41 172.71(17) . . . . ? C15 C6 N1 C2 -177.11(16) . . . . ? C5 C6 N1 C2 1.6(2) . . . . ? C15 C6 N1 Cu1 -8.9(2) . . . . ? C5 C6 N1 Cu1 169.89(12) . . . . ? C3 C2 N1 C6 39.6(2) . . . . ? C3 C2 N1 Cu1 -129.41(13) . . . . ? C7 C5 N4 C3 -177.95(16) . . . . ? C6 C5 N4 C3 1.4(3) . . . . ? C7 C5 N4 Cu2 -5.3(2) . . . . ? C6 C5 N4 Cu2 174.07(12) . . . . ? C2 C3 N4 C5 39.8(2) . . . . ? C2 C3 N4 Cu2 -133.02(13) . . . . ? C29 C24 N23 C28 -176.38(15) . . . . ? C25 C24 N23 C28 2.7(2) . . . . ? C29 C24 N23 Cu1 -3.7(2) . . . . ? C25 C24 N23 Cu1 175.41(12) . . . . ? C27 C28 N23 C24 38.0(2) . . . . ? C27 C28 N23 Cu1 -135.25(12) . . . . ? C37 C25 N26 C27 -176.54(15) . . . . ? C24 C25 N26 C27 0.9(2) . . . . ? C37 C25 N26 Cu2 -4.6(2) . . . 1_655 ? C24 C25 N26 Cu2 172.79(12) . . . 1_655 ? C28 C27 N26 C25 39.8(2) . . . . ? C28 C27 N26 Cu2 -131.57(13) . . . 1_655 ? C11 C10 O13 C14 -1.4(3) . . . . ? C9 C10 O13 C14 -179.42(17) . . . . ? C19 C18 O21 C22 -10.3(3) . . . . ? C17 C18 O21 C22 169.83(18) . . . . ? C31 C32 O35 C36 -170.30(18) . . . . ? C33 C32 O35 C36 9.0(3) . . . . ? C41 C40 O43 C44 0.5(3) . . . . ? C39 C40 O43 C44 179.34(19) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1S H1SA Br1 0.87 2.65 3.484(3) 160.3 . O2S H2S Br1 0.84(4) 2.55(4) 3.394(2) 177(3) . O3S H35A O2S 0.87 1.81 2.665(7) 169.0 . O1S H1SB Br2 0.87 2.83 3.689(3) 170.8 4_566 O2S H1S Br2 0.84(3) 2.62(3) 3.461(2) 176(3) 4_566 _refine_diff_density_max 0.480 _refine_diff_density_min -0.295 _refine_diff_density_rms 0.070 _shelxl_version_number 2014-1 _shelx_res_file ; TITL S69_0m in P2(1)/c CELL 0.71073 10.0229 24.6728 15.0813 90.0000 98.3976 90.0000 ZERR 4 0.0006 0.0014 0.0008 0.0000 0.0019 0.0000 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Cu Br UNIT 144 159 16 23.49 8 8 L.S. 12 PLAN -5 0 0 SIZE 0.11 0.22 0.44 TEMP -173.15 LIST 4 HTAB BOND $H REM ##### fmap 2 acta HTAB O1S Br1 HTAB O2S Br1 HTAB O3S O2S EQIV $1 x, -y+1/2, z+1/2 HTAB O1S Br2_$1 HTAB O2S Br2_$1 CONF REM /mnt/quest/harms/S69/work/S69_0m.hkl REM ##### WGHT 0.023900 2.969300 FVAR 0.22191 0.34663 0.52640 C2 1 0.619069 0.235700 0.442114 11.00000 0.01548 0.01612 = 0.02419 0.00213 -0.00088 -0.00154 AFIX 23 H2A 2 0.540716 0.236593 0.475170 11.00000 -1.20000 H2B 2 0.682388 0.207500 0.469417 11.00000 -1.20000 AFIX 0 C3 1 0.572574 0.222393 0.344735 11.00000 0.01522 0.01325 = 0.02854 -0.00204 -0.00215 0.00021 AFIX 23 H3A 2 0.651010 0.221205 0.311777 11.00000 -1.20000 H3B 2 0.528486 0.186394 0.339752 11.00000 -1.20000 AFIX 0 C5 1 0.505796 0.313189 0.330475 11.00000 0.01289 0.01888 = 0.01352 -0.00100 0.00263 -0.00018 C6 1 0.632017 0.325349 0.393446 11.00000 0.01391 0.01687 = 0.01451 -0.00411 0.00377 -0.00036 C7 1 0.412519 0.357534 0.296868 11.00000 0.01282 0.01537 = 0.01649 0.00098 0.00237 -0.00215 C8 1 0.352527 0.358509 0.207042 11.00000 0.01649 0.01235 = 0.01561 -0.00175 0.00438 -0.00289 AFIX 43 H8 2 0.376093 0.331685 0.166878 11.00000 -1.20000 AFIX 0 C9 1 0.259548 0.397946 0.176044 11.00000 0.01667 0.01578 = 0.01493 0.00310 0.00254 -0.00417 AFIX 43 H9 2 0.218926 0.397968 0.115051 11.00000 -1.20000 AFIX 0 C10 1 0.225350 0.437773 0.234462 11.00000 0.01370 0.01522 = 0.02021 0.00372 0.00624 -0.00070 C11 1 0.285355 0.437571 0.323470 11.00000 0.01960 0.01857 = 0.01975 -0.00231 0.00590 0.00202 AFIX 43 H11 2 0.262751 0.464701 0.363433 11.00000 -1.20000 AFIX 0 C12 1 0.378017 0.397826 0.353803 11.00000 0.01731 0.02147 = 0.01507 -0.00234 0.00113 0.00041 AFIX 43 H12 2 0.418922 0.398044 0.414735 11.00000 -1.20000 AFIX 0 C14 1 0.098824 0.517520 0.254500 11.00000 0.03159 0.02961 = 0.02896 0.00273 0.00962 0.01419 AFIX 137 H14A 2 0.178373 0.539490 0.276202 11.00000 -1.50000 H14B 2 0.063726 0.501145 0.305612 11.00000 -1.50000 H14C 2 0.029287 0.540580 0.221120 11.00000 -1.50000 AFIX 0 C15 1 0.694472 0.379574 0.390373 11.00000 0.01235 0.01444 = 0.01574 -0.00079 0.00008 0.00019 C16 1 0.720837 0.400966 0.308906 11.00000 0.01882 0.02152 = 0.01275 -0.00491 0.00301 -0.00231 AFIX 43 H16 2 0.699337 0.380427 0.255446 11.00000 -1.20000 AFIX 0 C17 1 0.777842 0.451675 0.305507 11.00000 0.02222 0.02367 = 0.01311 -0.00035 0.00506 -0.00433 AFIX 43 H17 2 0.798746 0.465264 0.250222 11.00000 -1.20000 AFIX 0 C18 1 0.804853 0.483022 0.382865 11.00000 0.02032 0.01634 = 0.02000 -0.00115 0.00386 -0.00250 C19 1 0.780639 0.461935 0.464124 11.00000 0.03649 0.01985 = 0.01352 -0.00477 0.00226 -0.00620 AFIX 43 H19 2 0.800686 0.482828 0.517313 11.00000 -1.20000 AFIX 0 C20 1 0.727041 0.410234 0.467769 11.00000 0.03083 0.01922 = 0.01210 0.00082 0.00265 -0.00355 AFIX 43 H20 2 0.712462 0.395648 0.523858 11.00000 -1.20000 AFIX 0 C22 1 0.863562 0.570680 0.444935 11.00000 0.04085 0.01781 = 0.02614 -0.00523 0.00629 -0.00715 AFIX 137 H22A 2 0.925012 0.556181 0.495928 11.00000 -1.50000 H22B 2 0.773867 0.575735 0.462238 11.00000 -1.50000 H22C 2 0.897740 0.605595 0.426923 11.00000 -1.50000 AFIX 0 C24 1 1.042472 0.228434 0.428972 11.00000 0.01219 0.01424 = 0.00910 0.00040 -0.00126 -0.00074 C25 1 1.141538 0.219011 0.365566 11.00000 0.01283 0.01288 = 0.01035 -0.00150 0.00003 -0.00120 C27 1 1.068929 0.301814 0.301285 11.00000 0.01533 0.01268 = 0.01481 0.00291 0.00212 0.00114 AFIX 23 H27A 2 0.977245 0.293120 0.270631 11.00000 -1.20000 H27B 2 1.106204 0.331178 0.267477 11.00000 -1.20000 AFIX 0 C28 1 1.061680 0.320439 0.395862 11.00000 0.01558 0.01091 = 0.01716 0.00138 0.00341 -0.00053 AFIX 23 H28A 2 1.153097 0.329974 0.426027 11.00000 -1.20000 H28B 2 1.004202 0.353144 0.394556 11.00000 -1.20000 AFIX 0 C29 1 0.985881 0.181335 0.471211 11.00000 0.01226 0.01407 = 0.01330 0.00204 0.00183 0.00058 C30 1 0.970644 0.182008 0.561572 11.00000 0.01603 0.01725 = 0.01250 -0.00142 0.00147 -0.00174 AFIX 43 H30 2 0.998979 0.212677 0.597542 11.00000 -1.20000 AFIX 0 C31 1 0.914094 0.137852 0.598748 11.00000 0.02210 0.02473 = 0.00919 0.00053 0.00401 -0.00497 AFIX 43 H31 2 0.903518 0.138469 0.660320 11.00000 -1.20000 AFIX 0 C32 1 0.872712 0.092744 0.547205 11.00000 0.01900 0.01952 = 0.01557 0.00422 0.00231 -0.00637 C33 1 0.884437 0.092100 0.456462 11.00000 0.02754 0.01640 = 0.01400 -0.00136 0.00197 -0.00613 AFIX 43 H33 2 0.853235 0.061875 0.420236 11.00000 -1.20000 AFIX 0 C34 1 0.942310 0.136192 0.419574 11.00000 0.02573 0.01860 = 0.01064 -0.00030 0.00439 -0.00275 AFIX 43 H34 2 0.952408 0.135578 0.357921 11.00000 -1.20000 AFIX 0 C36 1 0.799547 0.000724 0.544727 11.00000 0.03833 0.02079 = 0.02634 0.00467 0.00365 -0.01074 AFIX 137 H36A 2 0.877495 -0.008247 0.515132 11.00000 -1.50000 H36B 2 0.718951 0.003899 0.499652 11.00000 -1.50000 H36C 2 0.785878 -0.027971 0.587422 11.00000 -1.50000 AFIX 0 C37 1 1.230666 0.170971 0.375020 11.00000 0.01547 0.01163 = 0.01407 0.00186 0.00468 -0.00108 C38 1 1.307010 0.158832 0.457520 11.00000 0.02081 0.01499 = 0.01196 -0.00085 0.00484 0.00070 AFIX 43 H38 2 1.293325 0.178650 0.509444 11.00000 -1.20000 AFIX 0 C39 1 1.402646 0.118005 0.463989 11.00000 0.02083 0.01490 = 0.01464 0.00295 0.00207 0.00224 AFIX 43 H39 2 1.455569 0.110262 0.520084 11.00000 -1.20000 AFIX 0 C40 1 1.421280 0.088299 0.388327 11.00000 0.01781 0.01275 = 0.02181 0.00137 0.00612 0.00060 C41 1 1.343279 0.098794 0.306451 11.00000 0.02052 0.01534 = 0.01516 -0.00299 0.00570 -0.00086 AFIX 43 H41 2 1.354586 0.077848 0.255219 11.00000 -1.20000 AFIX 0 C42 1 1.248234 0.140283 0.299919 11.00000 0.01655 0.01524 = 0.01319 0.00182 0.00261 -0.00135 AFIX 43 H42 2 1.194906 0.147756 0.243858 11.00000 -1.20000 AFIX 0 C44 1 1.538969 0.017217 0.326752 11.00000 0.04299 0.03519 = 0.03753 -0.01229 0.00132 0.02299 AFIX 137 H44A 2 1.564057 0.040951 0.279761 11.00000 -1.50000 H44B 2 1.455928 -0.002317 0.303845 11.00000 -1.50000 H44C 2 1.611650 -0.008860 0.344716 11.00000 -1.50000 AFIX 0 N1 3 0.686829 0.289110 0.448214 11.00000 0.01417 0.01642 = 0.01592 -0.00090 0.00318 -0.00020 N4 3 0.476532 0.264238 0.305619 11.00000 0.01440 0.01701 = 0.01803 -0.00156 0.00129 0.00033 N23 3 1.004926 0.276836 0.446105 11.00000 0.01236 0.01415 = 0.01210 0.00115 0.00003 -0.00019 N26 3 1.155558 0.253409 0.303217 11.00000 0.01259 0.01294 = 0.01172 0.00019 -0.00007 -0.00015 O13 4 0.135464 0.475674 0.196907 11.00000 0.02320 0.01877 = 0.02282 0.00322 0.00421 0.00686 O21 4 0.854909 0.533525 0.371578 11.00000 0.03439 0.01811 = 0.02044 -0.00340 0.00918 -0.00859 O35 4 0.823331 0.050990 0.591325 11.00000 0.03772 0.02395 = 0.01657 0.00316 0.00524 -0.01591 O43 4 1.517555 0.049029 0.402267 11.00000 0.02706 0.02115 = 0.02431 -0.00259 0.00303 0.01149 CU1 5 0.866798 0.295645 0.520769 11.00000 0.01355 0.01413 = 0.01358 -0.00041 0.00171 0.00052 CU2 5 0.301369 0.243620 0.230816 11.00000 0.01370 0.01541 = 0.01309 0.00034 0.00241 -0.00157 BR1 6 0.890188 0.321748 0.671665 11.00000 0.02366 0.02804 = 0.01389 -0.00502 -0.00142 0.00522 BR2 6 0.334981 0.211556 0.088560 11.00000 0.03143 0.02007 = 0.01417 -0.00117 0.00706 -0.00299 AFIX 6 O1S 4 0.655325 0.217063 0.662360 31.00000 0.03189 0.03754 = 0.03580 0.00679 0.01500 0.00609 H1SA 2 0.722958 0.237800 0.655112 31.00000 -1.50000 H1SB 2 0.580813 0.235492 0.651632 31.00000 -1.50000 AFIX 0 O2S 4 0.583813 0.381415 0.665216 11.00000 0.03295 0.04864 = 0.05605 0.00622 0.01821 0.00373 H1S 2 0.526814 0.357461 0.647051 11.00000 0.05869 H2S 2 0.658934 0.365759 0.668371 11.00000 0.07574 AFIX 6 O3S 4 0.463275 0.461389 0.565090 21.00000 0.08494 0.05422 = 0.06550 -0.00476 -0.01173 0.03162 H35A 2 0.508661 0.438554 0.601733 21.00000 -1.50000 H35B 2 0.458558 0.492333 0.591980 21.00000 -1.50000 AFIX 0 HKLF 4 REM S69_0m in P2(1)/c REM R1 = 0.0242 for 7317 Fo > 4sig(Fo) and 0.0338 for all 8500 data REM 480 parameters refined using 0 restraints END WGHT 0.0239 2.9693 REM Instructions for potential hydrogen bonds HTAB C2 Br2_$1 EQIV $2 x-1, y, z HTAB C14 O21_$2 EQIV $3 x, -y+1/2, z-1/2 HTAB C17 O35_$3 EQIV $4 -x+1, -y+1, -z+1 HTAB C22 O3S_$4 EQIV $5 x+1, -y+1/2, z+1/2 HTAB C28 Br2_$5 HTAB C36 O43_$2 EQIV $6 x+1, -y+1/2, z-1/2 HTAB C44 O2S_$6 HTAB O1S Br1 HTAB O1S Br2_$1 HTAB O2S Br2_$1 HTAB O2S Br1 HTAB O3S O2S REM Highest difference peak 0.480, deepest hole -0.295, 1-sigma level 0.070 Q1 1 0.2590 0.2142 0.0953 11.00000 0.05 0.48 Q2 1 0.5698 0.3185 0.3626 11.00000 0.05 0.40 Q3 1 0.9352 0.1104 0.4408 11.00000 0.05 0.38 Q4 1 1.0100 0.2060 0.4509 11.00000 0.05 0.37 Q5 1 0.9727 0.3220 0.6592 11.00000 0.05 0.36 ; _shelx_res_checksum 29529 _shelx_hkl_file ; 2 0 0 1293.20 28.5977 5 2 0 0 1218.45 27.2566 3 3 0 0 22.3916 2.61382 2 3 0 0 27.6420 2.72393 5 3 0 0 22.7272 2.49441 4 3 0 0 22.5661 1.98567 3 4 0 0 2481.41 60.6715 1 4 0 0 2486.38 56.1529 5 4 0 0 2516.91 58.2900 4 4 0 0 2529.55 58.7048 2 4 0 0 2410.85 53.4180 3 4 0 0 2388.38 58.8968 1 5 0 0 3049.62 73.3137 1 5 0 0 3098.38 72.7834 2 5 0 0 2995.88 75.2123 1 5 0 0 3132.83 72.3237 4 5 0 0 3028.90 69.6844 5 5 0 0 3073.47 66.3438 3 6 0 0 417.275 15.2569 4 6 0 0 409.725 11.7568 3 6 0 0 422.918 13.4822 4 6 0 0 422.690 13.9887 2 6 0 0 430.232 14.0254 5 6 0 0 410.480 18.5020 1 6 0 0 410.884 16.3264 1 7 0 0 520.876 22.2790 1 7 0 0 470.863 18.9634 1 7 0 0 505.623 16.5071 2 7 0 0 462.322 18.7048 2 7 0 0 514.371 18.3619 4 7 0 0 484.430 15.6226 4 7 0 0 470.258 13.7258 3 8 0 0 129.113 12.1929 1 8 0 0 120.371 11.3276 4 8 0 0 132.509 9.06850 2 8 0 0 128.741 11.5801 2 8 0 0 154.767 10.4951 5 8 0 0 122.379 8.44842 4 9 0 0 428.191 20.3345 2 9 0 0 429.058 16.2864 4 9 0 0 459.443 15.6617 3 9 0 0 419.819 18.1161 5 9 0 0 453.570 25.9629 1 9 0 0 464.385 17.4098 2 9 0 0 447.971 14.2182 3 9 0 0 430.698 20.6307 1 9 0 0 433.138 20.8876 4 10 0 0 67.0778 7.91242 2 10 0 0 71.9376 15.6347 1 10 0 0 73.7421 7.80858 3 10 0 0 69.6583 6.38174 3 10 0 0 53.8771 11.6588 2 10 0 0 43.7567 8.74668 5 10 0 0 55.3236 10.6986 1 10 0 0 50.2435 9.28110 5 10 0 0 67.9029 7.95142 4 10 0 0 88.4774 12.0742 4 11 0 0 369.175 16.9983 3 11 0 0 354.635 19.9143 5 11 0 0 345.203 23.4659 1 11 0 0 348.207 14.7671 3 11 0 0 316.312 16.3965 4 11 0 0 323.026 21.8227 2 11 0 0 336.296 18.4243 2 11 0 0 341.529 30.7950 1 11 0 0 373.162 20.3320 5 11 0 0 285.399 24.7265 4 12 0 0 120.700 22.0628 1 12 0 0 78.0197 10.1108 3 12 0 0 69.7074 8.78243 3 12 0 0 68.6959 12.6730 5 12 0 0 79.0859 14.4053 2 12 0 0 79.7670 10.1383 4 12 0 0 97.4499 15.9182 1 -1 -1 0 466.439 11.3567 2 -1 -1 0 479.523 10.6627 5 -1 1 0 432.513 11.4839 1 -1 1 0 482.298 10.4764 3 2 -1 0 5041.33 109.692 5 2 -1 0 5165.61 115.816 2 -2 -1 0 5062.52 115.906 2 2 -1 0 5052.73 108.057 3 2 -1 0 5101.75 113.324 1 2 1 0 4924.18 117.144 2 2 1 0 5062.35 112.272 5 2 1 0 5036.96 113.202 1 -2 1 0 5003.94 108.153 3 3 -1 0 2312.93 54.4589 2 -3 -1 0 2346.40 51.0642 5 3 -1 0 2321.69 53.1217 4 3 -1 0 2247.59 49.0589 3 3 -1 0 2252.97 54.2683 1 3 -1 0 2292.19 51.3844 5 3 1 0 2277.53 51.0122 5 -3 1 0 2298.89 49.3782 3 3 1 0 2257.96 48.9616 3 3 1 0 2198.43 53.6906 1 3 1 0 2250.77 53.4906 2 4 -1 0 652.458 17.2928 4 4 -1 0 675.205 20.3243 1 4 -1 0 666.438 17.6109 5 4 -1 0 655.849 15.8967 3 4 -1 0 657.813 18.9728 2 4 1 0 662.176 17.7447 4 4 1 0 647.854 15.7484 3 4 1 0 672.839 17.2683 5 4 1 0 655.188 19.5024 1 4 1 0 659.355 17.8155 2 5 -1 0 15.9100 3.15665 5 5 -1 0 16.4463 4.80879 1 5 -1 0 16.4632 3.64447 2 5 -1 0 14.2672 2.66428 4 5 -1 0 17.5646 2.39386 3 5 -1 0 22.9650 3.48332 2 5 1 0 19.9338 3.32084 5 5 1 0 18.7409 2.27072 3 5 1 0 21.0627 3.37277 4 5 1 0 22.4010 4.56974 1 5 1 0 25.2873 3.97078 4 5 1 0 14.1062 2.86482 2 6 -1 0 219.554 11.5956 1 6 -1 0 222.894 9.79539 2 6 -1 0 220.762 7.89175 3 6 -1 0 228.498 8.90057 4 6 -1 0 232.433 10.6685 4 6 -1 0 219.652 9.93423 5 6 -1 0 239.558 14.0159 1 6 -1 0 233.813 11.4202 2 6 1 0 217.604 11.9352 1 6 1 0 223.501 9.41672 2 6 1 0 223.529 7.74591 3 6 1 0 245.214 11.2977 4 6 1 0 242.013 14.4127 1 6 1 0 234.085 9.34899 4 6 1 0 233.644 9.68786 5 7 -1 0 1385.45 37.4227 5 7 -1 0 1477.58 36.8746 4 7 -1 0 1421.38 37.9189 2 7 -1 0 1425.51 40.1007 1 7 -1 0 1384.64 42.0918 1 7 -1 0 1475.67 39.7519 4 7 -1 0 1456.35 33.6872 3 7 -1 0 1418.73 40.0659 2 7 1 0 1431.70 33.4251 3 7 1 0 1479.78 43.9075 1 7 1 0 1452.71 36.8377 5 7 1 0 1445.71 37.2933 4 7 1 0 1453.75 37.7074 2 7 1 0 1421.08 40.0372 1 8 -1 0 4.50709 3.83967 4 8 -1 0 1.48226 5.73490 1 8 -1 0 -2.9412 5.03004 4 8 -1 0 6.95516 4.59555 5 8 -1 0 -0.3898 3.89029 2 8 -1 0 -2.4002 5.39436 2 8 -1 0 3.77936 3.03732 3 8 -1 0 5.60410 8.06598 1 8 1 0 2.29373 5.58544 2 8 1 0 3.74998 5.77033 1 8 1 0 -1.0896 3.14903 3 8 1 0 -0.4993 2.84114 3 8 1 0 1.20297 5.68709 4 8 1 0 4.72571 4.12753 4 8 1 0 2.39248 3.47216 2 8 1 0 2.65120 4.50618 5 9 -1 0 204.421 11.1197 4 9 -1 0 189.699 19.3664 1 9 -1 0 201.614 9.67766 3 9 -1 0 184.106 11.5325 2 9 -1 0 170.832 14.8428 2 9 -1 0 195.904 15.4853 1 9 -1 0 211.958 15.4025 4 9 -1 0 197.146 13.3734 5 9 1 0 192.761 15.2180 1 9 1 0 187.687 15.3027 2 9 1 0 212.145 10.8282 3 9 1 0 186.218 12.5319 5 9 1 0 245.011 16.0151 4 9 1 0 188.125 20.8143 1 9 1 0 181.970 9.36395 3 9 1 0 198.866 11.6089 2 9 1 0 185.636 11.3326 4 10 -1 0 38.1721 9.79985 4 10 -1 0 45.9488 13.8915 1 10 -1 0 32.8216 6.32068 3 10 -1 0 53.2524 10.1692 1 10 -1 0 41.9655 6.89231 4 10 -1 0 42.3938 6.84572 2 10 -1 0 44.3631 5.78799 3 10 -1 0 36.0227 8.25848 5 10 1 0 38.6659 9.98336 4 10 1 0 43.4481 8.62583 5 10 1 0 41.4222 10.2175 1 10 1 0 46.6357 10.3872 2 10 1 0 40.3368 5.57238 3 10 1 0 60.4177 15.3191 1 10 1 0 37.1725 6.58984 3 10 1 0 49.6485 7.30669 4 10 1 0 35.3881 6.88431 2 11 -1 0 180.823 12.0521 3 11 -1 0 226.195 26.9841 1 11 -1 0 150.333 17.0316 4 11 -1 0 177.156 18.7484 2 11 -1 0 182.221 13.0186 4 11 -1 0 183.644 14.7987 2 11 -1 0 216.036 17.5292 5 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90.6114 10.5535 5 -7 -13 0 120.171 14.9163 1 7 -13 0 107.158 7.81592 1 -7 -13 0 104.796 9.96364 2 7 -13 0 98.0126 6.85093 4 -7 13 0 102.260 12.0853 1 -7 13 0 99.1904 9.38523 3 7 13 0 97.1519 11.6773 4 7 13 0 93.2605 5.50086 5 7 13 0 111.830 8.03557 2 7 13 0 113.793 9.61395 4 7 13 0 91.8185 9.92183 1 -7 13 0 109.331 12.6471 2 7 13 0 102.132 6.94980 3 -8 -13 0 470.442 20.2349 2 8 -13 0 460.025 15.8790 3 8 -13 0 494.768 21.3953 5 8 -13 0 480.535 20.4628 5 8 -13 0 500.856 16.5243 4 8 -13 0 467.383 15.5607 4 8 -13 0 456.457 24.0857 2 8 13 0 463.346 23.9574 4 -8 13 0 485.303 22.8118 2 8 13 0 462.218 14.6421 3 8 13 0 464.762 13.8346 5 -8 13 0 509.376 25.6093 1 8 13 0 488.420 17.3677 2 8 13 0 488.682 19.3842 4 -8 13 0 495.892 18.4652 3 9 -13 0 12.8929 6.00176 4 9 -13 0 8.36687 4.99879 3 9 -13 0 19.5473 8.22481 5 9 -13 0 7.70701 5.75279 4 9 -13 0 8.23014 9.83596 2 9 -13 0 14.0287 7.68641 5 9 -13 0 16.2515 6.11467 1 -9 -13 0 17.8041 7.04670 2 -9 13 0 17.7693 6.21626 3 9 13 0 11.3322 4.73628 3 9 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74.2571 6.09212 2 -1 -14 0 80.7802 3.94737 5 1 -14 0 72.7803 6.39347 1 1 14 0 78.5781 6.62338 2 1 14 0 74.7493 4.63011 5 -1 14 0 83.2604 5.72027 1 1 14 0 88.6446 4.52914 3 -1 14 0 81.8497 8.15245 2 -1 14 0 76.2808 4.99813 3 -1 14 0 77.5796 5.83779 5 -1 14 0 72.8552 5.99876 4 1 14 0 89.9057 7.11922 4 1 14 0 82.3937 5.78957 1 -2 -14 0 11.0975 1.99140 5 2 -14 0 12.0728 4.05454 2 2 -14 0 14.7735 3.21055 5 -2 -14 0 10.9762 3.16453 3 -2 -14 0 19.9191 4.82475 1 2 -14 0 9.67455 2.71719 3 2 -14 0 14.3267 3.24022 1 -2 -14 0 12.9013 2.97157 2 -2 14 0 15.9923 3.07550 4 -2 14 0 10.5918 2.52381 3 -2 14 0 12.3240 4.74534 2 2 14 0 13.5736 3.43279 2 -2 14 0 14.7520 3.46817 1 2 14 0 13.7699 2.24576 5 2 14 0 9.74083 3.64664 4 2 14 0 17.5495 2.41619 3 2 14 0 15.2357 3.65284 1 3 -14 0 177.828 7.72690 1 3 -14 0 186.110 8.98373 5 -3 -14 0 178.731 6.78341 5 3 -14 0 189.796 10.9080 2 3 -14 0 186.746 7.86509 3 -3 -14 0 179.041 8.17148 3 -3 -14 0 177.670 12.7973 1 -3 -14 0 195.525 8.73240 2 3 14 0 194.591 9.35728 1 -3 14 0 170.733 9.54816 1 3 14 0 189.056 6.57579 3 3 14 0 185.821 11.1150 4 -3 14 0 185.796 8.03924 3 3 14 0 196.141 8.74532 2 3 14 0 190.983 5.95975 5 4 -14 0 52.1801 5.52270 3 -4 -14 0 51.0317 6.11428 2 -4 -14 0 29.4947 7.66420 1 -4 -14 0 38.2409 4.04726 3 4 -14 0 47.0531 5.95539 5 -4 -14 0 45.4690 4.56819 5 4 -14 0 38.8871 6.41091 2 4 -14 0 45.4117 4.95557 1 4 14 0 44.4835 4.19854 3 4 14 0 46.8525 4.95215 2 4 14 0 47.3005 3.03297 5 -4 14 0 48.0231 5.64741 3 -4 14 0 41.5938 6.39115 1 4 14 0 40.3818 5.31566 1 4 14 0 50.7061 7.39303 4 -4 14 0 32.7579 6.44319 2 5 -14 0 150.498 12.1304 2 -5 -14 0 151.077 14.8022 1 5 -14 0 152.531 7.85725 3 -5 -14 0 149.420 9.21260 2 -5 -14 0 153.971 6.97619 3 -5 -14 0 140.990 7.02796 5 5 -14 0 158.062 7.54216 1 5 -14 0 137.609 9.80752 5 -5 14 0 150.448 8.65021 3 5 14 0 143.493 11.5784 4 5 14 0 159.807 10.1996 1 -5 14 0 149.609 12.5536 1 5 14 0 151.126 6.59314 3 -5 14 0 137.622 12.2169 2 5 14 0 151.475 5.05234 5 5 14 0 146.932 7.91347 2 6 -14 0 227.299 7.12378 4 -6 -14 0 238.317 12.2741 2 -6 -14 0 230.214 9.16410 5 -6 -14 0 225.702 8.44325 3 6 -14 0 223.729 9.57821 3 6 -14 0 223.291 15.0313 2 6 -14 0 236.744 12.8062 5 -6 -14 0 232.595 18.6937 1 6 -14 0 220.462 13.2672 5 6 -14 0 224.311 9.43181 1 -6 14 0 208.777 15.6708 1 6 14 0 203.090 14.1399 4 6 14 0 215.192 6.82621 5 -6 14 0 230.616 15.1139 2 -6 14 0 220.491 10.9538 3 6 14 0 220.833 11.7831 4 6 14 0 221.254 10.0253 2 6 14 0 219.747 12.7754 1 6 14 0 215.466 8.37652 3 7 -14 0 64.9237 6.85639 3 7 -14 0 53.2674 5.48727 4 7 -14 0 69.8437 5.93109 4 7 -14 0 62.0247 9.33150 2 -7 -14 0 69.2973 14.0284 1 7 -14 0 75.4912 7.34325 1 -7 -14 0 72.0467 8.10219 2 7 -14 0 86.1420 10.1244 5 -7 -14 0 62.6614 7.25999 5 7 14 0 80.1042 6.51799 3 7 14 0 69.5092 7.32356 2 -7 14 0 73.7492 10.0792 2 7 14 0 62.2139 7.99588 1 7 14 0 71.8117 4.91356 5 -7 14 0 73.3975 11.7846 1 7 14 0 67.7161 9.91331 4 -7 14 0 85.9100 8.80269 3 -8 -14 0 30.2096 6.95365 2 8 -14 0 24.5393 7.04593 5 8 -14 0 37.2206 5.20224 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35.2470 11.1755 5 11 -14 0 38.6329 9.99558 4 11 -14 0 25.6698 16.1462 2 11 14 0 28.0911 9.26722 4 11 14 0 19.7403 7.14890 3 11 14 0 9.66912 11.3168 1 0 -15 0 6.37874 3.80672 1 0 -15 0 1.78771 2.02205 5 0 -15 0 2.79045 2.50532 3 0 -15 0 0.96044 2.64519 2 0 15 0 2.67527 3.82344 2 0 15 0 -0.1730 2.56781 1 0 15 0 3.55624 3.24524 4 0 15 0 0.84353 1.97154 3 0 15 0 2.62505 2.27531 5 1 -15 0 68.1860 5.18712 3 -1 -15 0 62.7683 5.80034 3 -1 -15 0 46.4226 6.15705 1 1 -15 0 70.5253 6.18860 2 1 -15 0 47.8702 5.28230 1 -1 -15 0 64.6781 5.65465 2 1 -15 0 63.1915 5.00230 5 -1 -15 0 62.5394 3.80770 5 -1 15 0 62.8332 7.45806 2 1 15 0 63.1072 4.64426 5 1 15 0 72.4229 7.10607 4 1 15 0 64.8297 5.78795 1 -1 15 0 63.5783 6.03031 4 -1 15 0 61.8648 4.87684 3 1 15 0 56.1112 4.18579 3 -1 15 0 58.6592 5.45451 1 2 -15 0 3.07123 2.78382 3 2 -15 0 3.80159 3.55056 2 2 -15 0 -2.4227 2.62237 1 -2 -15 0 1.13656 2.96918 3 -2 -15 0 -0.4499 1.72825 5 2 -15 0 -0.1594 2.73887 5 -2 -15 0 2.12686 2.57635 2 -2 -15 0 0.52625 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1.80446 4.95697 1 4 15 0 5.59844 4.15082 1 5 -15 0 137.574 10.1099 5 -5 -15 0 128.288 9.05044 2 -5 -15 0 124.901 14.6061 1 -5 -15 0 134.051 7.02487 5 5 -15 0 127.564 7.30092 1 5 -15 0 125.494 12.8257 2 5 -15 0 139.594 8.10102 3 -5 -15 0 132.996 7.03394 3 -5 15 0 119.782 11.9964 2 -5 15 0 132.854 12.2959 1 5 15 0 131.686 4.90156 5 5 15 0 135.296 6.24240 3 5 15 0 141.364 10.1687 1 5 15 0 127.896 11.8230 4 -5 15 0 138.197 8.50731 3 5 15 0 136.172 7.73985 2 -6 -15 0 55.5384 6.22249 5 -6 -15 0 68.5427 8.66190 2 6 -15 0 61.3154 6.70350 3 6 -15 0 52.3229 7.26900 5 -6 -15 0 58.5143 5.71378 3 6 -15 0 70.8825 8.78821 5 -6 -15 0 64.5008 11.8479 1 6 -15 0 48.1427 8.61306 2 6 -15 0 72.3981 6.82930 1 6 15 0 57.3571 7.87140 1 6 15 0 70.5858 10.2949 4 -6 15 0 72.7920 10.3560 2 -6 15 0 67.0631 7.75598 3 -6 15 0 61.8212 9.78735 1 6 15 0 48.1203 6.53308 4 6 15 0 68.0584 6.86238 2 6 15 0 60.7395 3.87513 5 6 15 0 58.0410 5.64456 3 7 -15 0 4.12447 3.88473 3 7 -15 0 11.7116 8.16454 2 7 -15 0 10.7975 6.25252 5 -7 -15 0 5.22557 12.2579 1 -7 -15 0 7.65688 4.13450 5 7 -15 0 6.01632 5.58384 5 7 15 0 6.27514 4.12011 2 7 15 0 6.85798 2.31636 5 -7 15 0 1.26252 8.78513 1 7 15 0 10.2023 6.88387 4 -7 15 0 7.22449 8.17946 2 -7 15 0 5.50642 4.69542 3 7 15 0 2.21543 4.61627 4 7 15 0 2.73270 3.21633 3 8 -15 0 208.870 16.6357 5 8 -15 0 213.343 11.0164 1 8 -15 0 171.537 10.0452 4 8 -15 0 201.265 14.3593 5 8 -15 0 219.040 9.27542 4 8 -15 0 209.726 18.1698 2 8 -15 0 210.011 10.6065 3 -8 -15 0 209.833 14.6320 2 -8 15 0 209.671 12.9601 3 -8 15 0 198.362 20.5837 1 8 15 0 213.072 9.52762 3 -8 15 0 181.809 18.9198 2 8 15 0 210.537 7.87713 5 8 15 0 216.495 13.6343 4 8 15 0 191.060 18.8734 4 8 15 0 165.610 14.0883 1 8 15 0 210.918 11.4523 2 -9 -15 0 80.1147 11.0954 2 9 -15 0 85.0349 10.4437 1 9 -15 0 68.8070 9.88753 5 9 -15 0 96.1382 9.87400 4 9 -15 0 76.0995 12.5225 2 9 -15 0 62.9503 7.48503 4 9 15 0 75.1606 8.79508 2 9 15 0 77.4240 9.54351 4 -9 15 0 76.0503 9.26028 3 9 15 0 77.6899 11.0716 1 9 15 0 79.4785 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136.348 6.54081 5 7 22 0 134.224 7.87162 3 -7 22 0 124.660 12.5607 3 -7 22 0 162.486 19.3223 1 -8 -22 0 57.6880 10.5887 2 8 -22 0 26.2875 12.4714 2 8 -22 0 42.0519 9.81817 5 8 -22 0 25.5724 9.40030 1 -8 22 0 39.7139 8.47637 3 8 22 0 31.4682 4.73939 3 8 22 0 36.9800 9.39331 4 -8 22 0 30.8512 16.8082 1 8 22 0 27.9507 8.79767 1 -9 -22 0 10.5828 10.5057 2 9 -22 0 25.5723 14.2835 2 9 -22 0 3.35677 10.2825 5 -9 22 0 7.69475 19.1016 1 9 22 0 10.7700 9.82253 1 9 22 0 -4.6592 8.22549 4 -9 22 0 -2.0509 8.01507 3 0 -23 0 1.75942 8.22414 1 0 -23 0 1.02794 3.41257 5 0 -23 0 -2.0465 3.81559 2 0 -23 0 -1.9670 5.49923 3 0 23 0 3.35402 4.95131 1 0 23 0 5.11501 6.35246 4 0 23 0 0.35725 3.33740 3 0 23 0 -5.5026 6.79272 2 -1 -23 0 159.243 12.9447 3 1 -23 0 153.368 9.20096 5 1 -23 0 163.526 11.4772 3 -1 -23 0 170.352 8.00269 5 -1 -23 0 168.463 16.1638 1 -1 -23 0 170.921 10.5643 2 1 -23 0 179.649 15.0329 1 1 -23 0 169.770 11.0073 2 -1 23 0 166.656 13.4542 4 1 23 0 155.816 8.66273 3 -1 23 0 156.311 8.00094 4 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98.2037 16.6221 1 3 -25 0 102.154 10.1750 3 3 -25 0 74.8857 10.0195 2 3 25 0 96.0093 10.3343 1 3 25 0 116.838 10.5793 4 3 25 0 114.323 14.2128 4 -3 25 0 149.334 18.1071 2 3 25 0 108.073 7.99432 3 -3 25 0 109.365 10.2079 3 4 -25 0 73.9608 11.4889 1 4 -25 0 73.6843 8.68750 5 -4 -25 0 51.2708 9.07640 3 -4 -25 0 54.0411 8.23597 2 4 -25 0 57.2755 9.32710 2 -4 -25 0 69.5877 6.95059 5 4 25 0 74.8800 8.59254 1 4 25 0 67.6541 7.48795 3 -4 25 0 68.4305 8.02102 3 4 25 0 68.9860 8.78794 4 4 25 0 79.3495 13.3799 4 5 -25 0 8.20072 7.43034 2 -5 -25 0 5.69182 6.33817 2 5 -25 0 8.33666 10.0699 1 -5 -25 0 4.16179 4.96063 5 -5 -25 0 12.4536 8.16095 3 5 -25 0 6.69266 7.29676 5 5 25 0 22.3269 14.2284 4 -5 25 0 16.8361 6.69139 3 5 25 0 9.50096 4.15054 3 5 25 0 -0.3725 5.72105 1 5 25 0 2.59657 6.64161 4 6 -25 0 26.2381 10.7543 1 6 -25 0 24.7169 9.78887 2 -6 -25 0 26.6898 7.79298 3 6 -25 0 9.02972 8.66170 5 -6 -25 0 30.7722 8.50698 2 6 25 0 31.3146 8.68185 4 6 25 0 33.7965 7.79340 1 -6 25 0 37.6707 7.69262 3 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6.43249 1 0 27 0 2.33972 9.64177 4 0 27 0 1.52718 4.65464 4 0 27 0 9.84456 4.90395 3 -1 -27 0 211.626 10.7067 5 1 -27 0 241.720 22.9266 1 1 -27 0 217.024 17.5827 3 1 -27 0 211.723 11.4819 5 -1 -27 0 228.938 18.7694 3 1 -27 0 191.554 12.7468 2 -1 -27 0 212.548 13.3817 2 -1 27 0 205.572 10.0015 4 1 27 0 191.652 12.0226 4 -1 27 0 192.800 18.2909 4 -1 27 0 208.648 11.8534 3 1 27 0 216.031 13.6540 1 1 27 0 177.158 19.4104 4 -1 27 0 221.554 14.5968 1 -2 -27 0 267.865 20.6626 3 -2 -27 0 264.032 11.8558 5 -2 -27 0 240.893 14.4127 2 2 -27 0 234.685 17.0919 3 2 -27 0 280.384 14.9926 2 2 -27 0 218.653 21.9673 1 2 27 0 217.650 13.5322 4 2 27 0 226.059 11.6013 3 2 27 0 278.360 22.5843 4 2 27 0 248.230 14.2470 1 -2 27 0 233.019 16.8112 1 -2 27 0 233.044 9.29837 4 -2 27 0 251.128 13.2893 3 -2 27 0 265.507 15.7466 4 3 -27 0 217.311 22.5911 1 -3 -27 0 121.945 11.3736 5 3 -27 0 190.501 13.3209 5 3 -27 0 132.353 13.2839 2 -3 -27 0 163.676 17.9977 3 -3 -27 0 171.175 12.8062 2 3 27 0 167.323 13.2376 4 3 27 0 160.277 10.2467 3 -3 27 0 180.770 18.1359 1 3 27 0 148.795 16.7805 4 -3 27 0 177.773 12.6302 3 3 27 0 144.087 12.4027 1 4 -27 0 8.21979 12.4468 5 -4 -27 0 21.5136 9.92809 3 4 -27 0 16.3969 12.4151 1 4 -27 0 14.9350 7.14532 5 -4 -27 0 5.92593 6.26096 5 -4 -27 0 -7.9602 5.94962 2 4 -27 0 -4.5493 7.20649 2 4 27 0 10.9715 4.87495 3 -4 27 0 8.93790 12.5243 1 4 27 0 12.0446 14.1430 4 4 27 0 12.1112 5.95663 1 4 27 0 2.16895 6.83546 4 -4 27 0 0.72881 6.35750 3 5 -27 0 62.6275 9.32915 5 -5 -27 0 38.2435 10.6074 3 5 -27 0 38.4145 14.0824 1 -5 -27 0 40.7672 8.84721 2 5 -27 0 28.8807 9.84930 2 5 27 0 42.6920 8.25519 1 -5 27 0 60.0580 8.70746 3 5 27 0 62.8565 6.28914 3 -5 27 0 38.6859 16.2880 1 5 27 0 50.9147 9.42977 4 6 -27 0 -2.6929 13.6965 1 6 -27 0 6.47638 9.58815 2 -6 -27 0 -2.2375 8.36076 2 6 -27 0 6.13291 8.82043 5 -6 27 0 5.09451 7.39366 3 -6 27 0 8.47099 17.0341 1 6 27 0 -3.9714 7.58436 4 6 27 0 5.67894 4.86875 3 6 27 0 9.86379 7.37468 1 0 -28 0 367.570 17.3241 2 0 -28 0 411.737 14.4291 5 0 -28 0 348.907 21.4582 3 0 28 0 346.661 14.8904 3 0 28 0 366.327 14.7433 4 0 28 0 403.518 23.5020 4 0 28 0 379.412 17.7873 1 1 -28 0 -0.6036 9.42036 3 -1 -28 0 12.7113 5.14903 5 -1 -28 0 3.06858 10.9940 3 1 -28 0 21.4440 14.7710 1 -1 -28 0 11.0001 5.81490 2 1 -28 0 15.4197 6.21033 2 1 -28 0 3.14180 5.79157 5 1 28 0 4.54695 5.69656 4 1 28 0 12.5779 5.10751 3 1 28 0 10.4111 11.3907 4 -1 28 0 13.9586 4.80417 4 1 28 0 6.96939 6.27943 1 -1 28 0 19.3844 7.78515 1 -1 28 0 12.4879 5.63334 3 -1 28 0 -3.8512 10.3664 4 -2 -28 0 54.5406 6.84126 5 2 -28 0 24.4843 14.7596 1 2 -28 0 62.9022 7.59671 5 2 -28 0 40.9439 7.62661 2 -2 -28 0 39.8223 8.11269 2 -2 -28 0 63.3425 12.3194 3 2 28 0 55.7335 8.57858 1 -2 28 0 42.4089 4.62751 4 -2 28 0 57.4044 9.23896 4 -2 28 0 44.0741 6.92918 3 2 28 0 42.7069 7.70489 4 2 28 0 53.2777 14.3746 4 -2 28 0 58.9664 10.2985 1 3 -28 0 111.180 16.0457 1 -3 -28 0 85.6838 8.52496 5 3 -28 0 115.323 12.2521 5 3 -28 0 96.5241 11.0775 2 -3 -28 0 110.780 13.8215 3 -3 -28 0 116.176 12.6265 2 3 28 0 103.458 11.8244 1 3 28 0 101.065 12.4253 4 -3 28 0 116.203 14.0120 1 3 28 0 138.454 18.8609 4 -3 28 0 122.793 12.7833 3 3 28 0 94.7384 9.43308 3 4 -28 0 72.6930 15.5140 1 4 -28 0 44.4170 10.4453 2 -4 -28 0 64.0213 9.54907 2 4 -28 0 73.7605 9.58876 5 -4 -28 0 55.5299 12.5495 3 4 28 0 73.9965 7.02649 3 -4 28 0 61.7246 15.4954 1 4 28 0 51.6299 8.64095 1 4 28 0 68.3226 9.54302 4 4 28 0 76.0278 17.6178 4 -4 28 0 49.3166 8.79693 3 5 -28 0 51.9437 10.7081 2 -5 -28 0 60.1655 10.3526 2 5 -28 0 50.8205 9.35984 5 5 -28 0 89.2885 16.3075 1 5 28 0 59.6222 9.93985 4 5 28 0 55.9973 6.58552 3 -5 28 0 67.0098 9.59924 3 -5 28 0 51.2815 18.0211 1 5 28 0 53.8050 9.37952 1 -6 -28 0 29.9659 9.62867 2 6 -28 0 8.71456 16.1262 1 6 -28 0 26.2032 10.0087 5 6 -28 0 10.8899 10.6070 2 6 28 0 14.2898 9.46100 4 -6 28 0 8.97531 19.1537 1 -6 28 0 20.0271 7.80578 3 6 28 0 25.5972 5.96040 3 6 28 0 28.1909 8.09631 1 0 -29 0 5.05839 5.74700 5 0 -29 0 4.51771 6.16491 2 0 -29 0 3.12824 11.6835 3 0 29 0 5.63997 5.57592 4 0 29 0 10.6139 7.20235 1 0 29 0 9.34085 12.1658 4 0 29 0 5.39827 5.37214 3 -1 -29 0 23.6027 12.1922 3 1 -29 0 23.3091 7.24893 2 -1 -29 0 36.4658 6.35945 5 -1 -29 0 37.6543 7.98562 2 -1 29 0 29.1826 5.64998 4 1 29 0 23.3074 7.39580 1 1 29 0 35.8818 13.9493 4 -1 29 0 29.3655 9.08246 1 1 29 0 19.0855 6.01838 3 -1 29 0 34.8013 6.87672 3 1 29 0 15.1026 6.63128 4 -2 -29 0 76.2384 14.2629 3 -2 -29 0 50.5049 8.16868 2 2 -29 0 61.5368 8.32479 5 2 -29 0 76.4110 9.59482 2 -2 -29 0 78.2749 7.99957 5 -2 29 0 69.2390 11.5164 1 2 29 0 69.3210 9.30446 1 2 29 0 54.7762 7.10872 3 -2 29 0 73.5420 8.28550 3 2 29 0 46.5361 14.9149 4 -2 29 0 64.4347 6.78908 4 3 -29 0 10.4109 7.98489 5 -3 -29 0 15.1190 6.34882 2 -3 -29 0 32.5116 12.6590 3 3 -29 0 0.75231 7.21381 2 3 -29 0 48.0268 13.6310 5 -3 -29 0 -7.6488 7.03225 5 3 29 0 4.05945 7.17921 4 3 29 0 21.2919 16.2125 4 3 29 0 1.95971 6.81695 1 -3 29 0 14.3040 7.23659 3 -3 29 0 12.7849 11.4499 1 4 -29 0 2.93334 8.02122 2 -4 -29 0 12.6545 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48.5587 15.4037 1 11 0 -4 125.408 12.6292 2 11 0 -4 153.616 20.7769 1 11 0 -4 141.103 13.3356 4 11 0 -4 143.178 12.3950 3 11 0 -4 118.988 13.0186 3 11 0 -4 150.852 17.8351 1 11 0 -4 118.822 13.6343 2 11 0 -4 148.619 18.1513 4 11 0 -4 128.221 13.0893 5 10 0 -4 115.505 10.9162 4 10 0 -4 92.5134 9.69172 3 10 0 -4 112.143 11.1351 5 10 0 -4 138.231 17.4159 1 10 0 -4 94.6598 11.1195 3 10 0 -4 99.7745 11.1663 2 10 0 -4 84.5132 9.85975 5 10 0 -4 114.950 14.4609 4 10 0 -4 100.203 10.2292 2 9 0 -4 17.1389 11.0871 1 9 0 -4 12.5128 5.05717 3 9 0 -4 10.6653 5.28665 5 9 0 -4 24.1285 6.50725 5 9 0 -4 -16.745 8.13495 1 9 0 -4 10.5809 4.39352 2 9 0 -4 11.4200 4.41535 3 9 0 -4 16.8916 8.68504 4 9 0 -4 12.7377 6.25072 2 8 0 -4 485.906 25.1480 1 8 0 -4 501.974 16.1288 3 8 0 -4 472.600 17.1228 5 8 0 -4 490.080 21.1592 4 8 0 -4 486.853 16.4834 5 8 0 -4 506.100 16.0105 2 8 0 -4 515.172 18.5182 2 8 0 -4 499.203 16.7595 3 7 0 -4 398.870 12.9197 2 7 0 -4 397.894 14.8452 2 7 0 -4 395.837 13.8221 3 7 0 -4 390.718 17.3670 4 7 0 -4 384.165 13.2977 3 7 0 -4 415.017 13.5153 5 7 0 -4 433.098 21.7491 1 6 0 -4 2.72109 2.10189 2 6 0 -4 7.43424 3.30066 3 6 0 -4 8.38184 6.47713 1 6 0 -4 2.47223 3.01698 2 6 0 -4 8.29652 4.25003 4 -6 0 4 9.05466 3.56209 4 6 0 -4 4.66541 2.76502 5 5 0 -4 784.623 24.0431 4 5 0 -4 794.130 20.1430 5 5 0 -4 781.166 20.5098 3 5 0 -4 789.464 26.6615 1 5 0 -4 799.176 20.0726 2 -5 0 4 791.416 23.2870 4 4 0 -4 854.211 20.6979 5 4 0 -4 864.042 20.7173 2 -4 0 4 825.970 24.1483 4 -4 0 4 845.206 21.5309 5 4 0 -4 851.310 26.7725 1 4 0 -4 867.082 24.6858 4 4 0 -4 856.460 21.2445 3 3 0 -4 772.446 22.1090 4 3 0 -4 768.996 17.9987 2 -3 0 4 755.063 18.7360 5 3 0 -4 741.058 18.7508 3 3 0 -4 788.282 23.6852 1 -3 0 4 760.298 18.7607 3 3 0 -4 779.185 18.1372 5 -3 0 4 735.811 21.7915 4 -3 0 4 782.428 24.7117 1 -2 0 4 1461.33 38.8137 4 2 0 -4 1540.47 33.8109 5 2 0 -4 1498.20 34.1739 3 2 0 -4 1542.31 38.8806 4 -2 0 4 1513.34 34.1492 5 -2 0 4 1480.73 34.0957 3 2 0 -4 1588.51 38.9795 1 -2 0 4 1552.15 39.8064 1 -1 0 4 2065.41 46.3969 2 1 0 -4 2015.98 44.4369 5 -1 0 4 2002.54 44.1228 3 1 0 -4 2072.98 49.3798 4 -1 0 4 2025.86 49.0511 1 1 0 -4 1975.98 44.1566 3 1 0 -4 2026.51 48.1185 1 -1 0 4 1995.03 44.4162 5 -1 0 4 1999.35 50.1256 4 0 0 -4 38.5146 3.41850 4 0 0 4 40.2572 2.36089 5 0 0 -4 41.7124 2.77364 5 0 0 4 35.5263 3.99031 4 0 0 4 40.0969 3.88068 1 0 0 -4 43.8466 3.15779 1 0 0 -4 40.5525 2.77806 3 0 0 4 38.6790 2.84515 2 0 0 4 41.7716 2.58497 3 1 0 4 13.9819 1.93508 5 1 0 4 14.9608 2.48321 4 -1 0 -4 14.7665 1.67105 1 -1 0 -4 15.1507 2.20282 4 -1 0 -4 21.6173 2.34454 3 1 0 4 13.0195 2.18083 2 -1 0 -4 15.1624 2.24482 5 1 0 4 16.7583 2.03314 3 -2 0 -4 54.1893 2.84400 1 2 0 4 54.0002 2.92674 3 2 0 4 52.5469 4.18631 5 -2 0 -4 51.3087 4.43889 5 -2 0 -4 56.9595 2.79095 3 -2 0 -4 56.4114 3.58188 4 2 0 4 46.6867 3.80153 4 3 0 4 542.966 15.6769 5 -3 0 -4 581.788 15.6697 4 -3 0 -4 544.191 16.1406 5 3 0 4 566.736 15.5877 4 -3 0 -4 574.268 13.2752 3 3 0 4 560.654 13.4683 1 -3 0 -4 545.201 14.7398 1 3 0 4 558.499 16.2535 2 3 0 4 562.359 13.3871 3 4 0 4 72.2870 5.43937 5 4 0 4 81.5971 5.21698 4 -4 0 -4 89.0098 5.73444 1 4 0 4 89.5523 3.80711 3 -4 0 -4 80.8504 6.43352 5 4 0 4 88.1535 6.12737 2 -4 0 -4 78.7966 3.84802 3 4 0 4 85.3661 4.00769 1 -4 0 -4 83.4921 5.28324 4 5 0 4 6.28988 2.75024 4 5 0 4 5.18377 1.80983 3 -5 0 -4 4.64570 2.01792 3 5 0 4 8.44986 3.53423 5 5 0 4 7.63550 3.98970 2 5 0 4 -0.5465 3.12280 2 -5 0 -4 8.25832 2.93603 4 5 0 4 9.30327 2.44365 1 -5 0 -4 4.32625 3.66936 5 6 0 4 17.0759 3.62615 4 -6 0 -4 19.6527 4.19648 4 6 0 4 15.8338 2.53547 3 -6 0 -4 16.5487 2.87551 3 6 0 4 18.1036 3.45057 1 6 0 4 17.1539 4.08099 5 6 0 4 13.7246 5.10973 2 -6 0 -4 17.9944 4.97522 5 6 0 4 15.7727 4.26377 2 7 0 4 999.881 31.6261 1 7 0 4 1032.69 29.4684 2 -7 0 -4 985.038 29.0975 5 7 0 4 987.733 26.5021 1 7 0 4 996.892 27.6248 4 7 0 4 991.455 32.3734 2 7 0 4 1013.02 28.7318 5 7 0 4 999.491 23.8454 3 8 0 4 709.359 23.1235 2 8 0 4 690.475 20.8184 1 8 0 4 687.140 27.2064 1 8 0 4 681.561 22.8837 5 8 0 4 667.145 21.1569 4 8 0 4 708.332 26.8570 2 8 0 4 692.989 17.9998 3 -8 0 -4 674.379 23.4616 5 9 0 4 0.31493 8.39034 2 9 0 4 18.3012 5.55800 2 9 0 4 3.91163 10.5635 1 9 0 4 11.2188 3.85149 3 9 0 4 15.1074 6.76583 5 9 0 4 7.19171 5.31078 1 9 0 4 6.22955 5.12046 4 10 0 4 17.0961 8.50763 5 10 0 4 26.4523 6.82774 1 10 0 4 20.8889 9.65373 2 10 0 4 34.6683 13.3960 1 10 0 4 29.3311 5.23211 3 10 0 4 34.1182 6.96501 4 11 0 4 22.4519 8.11802 4 11 0 4 24.7710 8.04988 1 11 0 4 30.6852 7.35892 3 11 0 4 24.3629 12.3935 2 11 0 4 54.1877 16.7188 1 11 0 4 22.3417 6.43958 3 12 0 4 306.415 18.8074 1 12 0 4 292.323 18.6179 4 12 0 4 306.862 28.2520 2 12 0 4 285.972 18.2076 3 12 -1 -4 42.6565 13.6205 5 12 -1 -4 58.2249 17.1236 4 12 -1 -4 50.1854 9.69046 4 12 -1 -4 34.8175 9.68818 5 12 -1 -4 56.4256 9.95797 2 12 -1 -4 54.6310 12.9469 2 12 -1 -4 56.1349 16.8774 1 12 -1 -4 29.5352 9.37724 3 12 1 -4 27.9078 9.59782 4 12 1 -4 86.1698 19.4070 4 12 1 -4 53.5786 12.7197 2 12 1 -4 51.7116 9.92964 5 12 1 -4 69.5922 13.6115 5 12 1 -4 58.0250 16.3926 1 12 1 -4 50.1764 9.37156 2 12 1 -4 64.2944 10.3897 3 11 -1 -4 331.374 16.9717 2 11 -1 -4 344.372 21.7182 2 11 -1 -4 347.446 17.7021 5 11 -1 -4 369.419 26.3296 1 11 -1 -4 330.919 20.5032 5 11 -1 -4 367.982 17.6443 3 11 -1 -4 364.954 31.9514 1 11 -1 -4 378.421 26.6016 4 11 -1 -4 328.416 15.8221 3 11 1 -4 379.534 28.2478 4 11 1 -4 335.407 26.3140 1 11 1 -4 338.458 17.8787 4 11 1 -4 384.321 17.7788 3 11 1 -4 407.816 34.3610 1 11 1 -4 343.681 17.6636 5 11 1 -4 346.175 16.4290 2 11 1 -4 344.532 20.0781 5 11 1 -4 342.163 21.7528 2 11 1 -4 335.370 15.7609 3 10 -1 -4 81.2389 7.75472 3 10 -1 -4 89.6572 10.3895 4 10 -1 -4 68.5741 13.2297 1 10 -1 -4 77.8703 7.97310 2 10 -1 -4 86.9518 10.9039 2 10 -1 -4 81.9627 8.64770 5 10 -1 -4 84.1879 12.7773 4 10 -1 -4 88.7463 15.7983 1 10 -1 -4 81.6727 9.71519 5 10 1 -4 84.7499 9.73077 2 10 1 -4 89.8552 13.4665 4 10 1 -4 76.3558 9.59110 5 10 1 -4 83.2825 10.5187 2 10 1 -4 78.1534 8.28804 3 10 1 -4 95.7205 10.3365 5 10 1 -4 88.1865 9.32069 4 10 1 -4 86.0011 9.07603 3 10 1 -4 96.6853 17.6139 1 9 -1 -4 473.516 16.4421 2 9 -1 -4 496.914 27.4873 1 9 -1 -4 473.741 18.5571 5 9 -1 -4 436.603 18.8915 2 9 -1 -4 460.161 17.2854 3 9 -1 -4 488.321 22.7075 4 9 -1 -4 467.356 17.2482 5 9 -1 -4 445.123 15.9462 3 9 1 -4 460.087 16.9176 3 9 1 -4 468.177 16.2912 2 9 1 -4 484.923 16.9925 5 9 1 -4 470.040 16.1498 3 9 1 -4 472.568 17.7626 5 9 1 -4 500.040 23.3541 4 9 1 -4 461.286 24.3976 1 9 1 -4 507.176 28.0923 1 9 1 -4 438.609 19.0795 2 8 -1 -4 9.24975 3.56575 3 8 -1 -4 8.54940 4.48374 3 8 -1 -4 19.3124 6.58215 4 8 -1 -4 10.0172 3.68328 2 8 -1 -4 7.79967 4.28862 5 8 -1 -4 26.2868 8.81535 1 8 -1 -4 17.3569 5.33433 2 8 -1 -4 5.41557 4.66172 5 8 1 -4 17.9984 4.55800 5 8 1 -4 11.1147 4.43897 3 8 1 -4 11.7478 9.86853 1 8 1 -4 4.83471 3.37803 2 8 1 -4 15.4071 4.18804 3 8 1 -4 11.1085 5.34644 2 8 1 -4 10.1390 6.38058 4 7 -1 -4 95.7903 10.0375 4 7 -1 -4 92.9228 7.34133 3 7 -1 -4 97.2225 6.23807 2 7 -1 -4 106.721 7.53710 5 7 -1 -4 86.4350 6.88176 3 7 -1 -4 84.8437 10.3136 1 7 -1 -4 88.5798 7.91750 2 7 1 -4 97.3462 7.45368 5 7 1 -4 82.4455 11.3346 1 7 1 -4 98.3794 7.24914 3 7 1 -4 101.045 10.7501 4 7 1 -4 105.798 6.92251 5 7 1 -4 86.7566 5.98731 2 6 -1 -4 624.551 17.3607 3 6 -1 -4 611.677 16.8386 2 6 -1 -4 583.518 20.4582 4 6 -1 -4 602.653 17.2969 5 6 -1 -4 605.945 23.6968 1 6 -1 -4 612.376 17.5041 3 6 -1 -4 624.565 18.3234 2 -6 -1 4 583.961 19.6262 4 6 1 -4 598.884 16.6251 2 -6 1 4 589.036 19.0560 4 6 1 -4 669.859 25.4709 1 6 1 -4 609.315 16.8582 5 6 1 -4 607.729 17.3153 3 6 1 -4 599.293 21.2170 4 5 -1 -4 158.813 6.80339 5 -5 -1 4 152.923 8.86144 4 5 -1 -4 162.477 9.20981 4 5 -1 -4 161.087 11.2512 1 5 -1 -4 167.703 7.18393 2 5 -1 -4 159.091 6.04103 2 5 1 -4 161.122 5.95245 2 5 1 -4 152.224 7.15363 3 5 1 -4 164.810 12.4189 1 -5 1 4 165.851 8.52768 4 5 1 -4 160.020 6.49261 5 5 1 -4 158.892 9.56435 4 4 -1 -4 126.666 9.25841 1 4 -1 -4 133.833 4.69149 2 4 -1 -4 132.071 7.68700 4 4 -1 -4 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248.706 13.2158 5 -5 -23 4 191.405 17.2327 3 5 -23 -4 237.721 14.8690 2 5 23 -4 220.639 11.8499 3 -5 23 4 261.252 26.5457 2 5 23 -4 280.861 24.0271 4 -5 23 4 265.529 23.8160 1 5 23 -4 232.943 15.5505 1 -5 23 4 227.854 14.0065 3 5 23 -4 257.585 17.4681 2 4 -23 -4 382.410 17.6734 1 -4 -23 4 306.391 19.1018 3 -4 -23 4 376.267 31.0667 1 4 -23 -4 423.701 17.3067 2 4 -23 -4 403.867 15.9487 5 -4 -23 4 396.688 17.5639 2 4 -23 -4 384.387 16.1327 3 -4 23 4 466.933 29.4177 2 4 23 -4 374.500 25.4295 4 4 23 -4 389.217 14.3159 3 -4 23 4 391.079 24.3285 1 4 23 -4 380.483 17.7617 1 4 23 -4 376.608 20.3191 2 -4 23 4 383.452 16.2657 3 3 -23 -4 42.4746 6.68696 2 3 -23 -4 49.3332 6.37096 5 3 -23 -4 29.3476 5.97550 3 -3 -23 4 27.0136 13.3342 1 3 -23 -4 40.2232 8.01506 1 -3 -23 4 54.8631 9.72034 3 -3 -23 4 35.8647 6.56875 2 3 23 -4 39.0927 7.24670 1 -3 23 4 42.7357 9.65759 1 3 23 -4 40.3518 11.5066 4 3 23 -4 20.6029 8.86196 2 3 23 -4 32.1436 5.37746 3 -3 23 4 28.1024 7.72308 5 -3 23 4 65.3385 13.5383 2 -3 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6.33176 3 8 6 -5 64.8186 5.92830 5 7 -6 -5 27.1874 4.08242 3 7 -6 -5 10.4959 5.25989 2 7 -6 -5 37.7831 7.68201 1 7 -6 -5 28.3268 6.08842 4 -7 -6 5 22.9071 5.98566 4 -7 -6 5 20.8115 4.38420 2 7 -6 -5 22.1102 4.69958 5 7 6 -5 23.2053 7.72737 1 7 6 -5 19.0746 2.91875 5 7 6 -5 14.2266 6.49656 4 7 6 -5 22.0879 3.70097 5 7 6 -5 17.9359 3.16199 2 7 6 -5 16.7946 4.19157 3 7 6 -5 18.8572 9.16076 1 -7 6 5 26.9115 9.23372 1 6 -6 -5 21.3274 4.40209 2 -6 -6 5 24.9972 3.70820 2 6 -6 -5 26.4952 3.98475 3 -6 -6 5 25.1067 5.33065 4 6 -6 -5 26.0574 6.49236 1 6 -6 -5 29.2947 5.15112 4 6 -6 -5 19.0003 4.03330 5 6 6 -5 16.1204 8.64242 1 6 6 -5 39.7311 7.98011 1 -6 6 5 22.0360 8.22223 1 6 6 -5 22.0540 3.89899 3 -6 6 5 27.0390 3.80828 4 6 6 -5 23.9491 3.05290 2 6 6 -5 32.9258 6.86048 4 6 6 -5 33.1995 3.30199 5 6 6 -5 31.2978 3.44274 5 5 -6 -5 1929.46 49.0090 4 -5 -6 5 1925.81 46.8605 2 -5 -6 5 1933.95 45.1463 3 5 -6 -5 1970.63 50.3267 1 5 -6 -5 1914.48 45.6815 5 -5 -6 5 1867.91 51.7107 4 5 -6 -5 2000.16 47.7921 2 -5 6 5 1952.24 55.0361 1 -5 6 5 1983.98 47.6520 5 5 6 -5 1990.77 46.2785 2 5 6 -5 1928.24 52.6304 1 -5 6 5 1912.32 47.8834 4 5 6 -5 1966.78 42.8840 5 5 6 -5 1942.02 45.3441 3 5 6 -5 1928.39 52.7655 4 4 -6 -5 126.012 7.28379 4 -4 -6 5 120.804 6.64975 3 -4 -6 5 127.774 9.37248 4 4 -6 -5 135.410 6.03391 2 -4 -6 5 119.921 5.45338 2 4 -6 -5 131.936 6.32882 5 4 -6 -5 141.387 8.77621 1 4 -6 -5 130.988 6.51727 3 -4 6 5 126.432 6.29838 2 4 6 -5 131.735 5.38733 2 4 6 -5 142.851 7.22467 3 4 6 -5 134.731 9.56713 4 4 6 -5 103.324 9.65705 1 -4 6 5 127.292 11.3869 1 -4 6 5 123.521 6.82167 4 -4 6 5 135.273 7.27924 5 4 6 -5 124.760 3.79904 5 3 -6 -5 202.936 7.57895 3 3 -6 -5 201.297 7.93790 4 -3 -6 5 191.594 10.8039 4 3 -6 -5 201.143 6.34730 2 -3 -6 5 191.969 6.63261 2 3 -6 -5 194.935 7.04963 5 3 -6 -5 211.741 9.55936 1 -3 -6 5 198.285 8.06817 3 -3 -6 5 191.156 5.60976 5 -3 6 5 186.795 11.5684 1 -3 6 5 197.566 8.03059 5 3 6 -5 202.380 7.19388 2 3 6 -5 197.441 8.32578 3 -3 6 5 214.670 7.81492 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2.16249 2 4 2 -6 17.0706 3.20868 3 -3 -2 6 7235.84 158.764 5 -3 -2 6 7173.16 172.379 4 3 -2 -6 7132.75 159.587 5 3 -2 -6 7566.98 167.687 1 -3 -2 6 7260.14 156.320 3 3 -2 -6 7477.40 171.157 4 3 -2 -6 7233.94 156.129 3 -3 -2 6 7183.03 165.658 2 3 2 -6 7292.75 169.182 1 -3 2 6 7514.08 170.689 1 3 2 -6 7590.70 166.659 2 3 2 -6 7307.27 172.477 4 -3 2 6 7429.00 171.925 4 3 2 -6 7037.25 159.626 5 3 2 -6 7429.72 156.586 3 -3 2 6 7385.31 159.681 5 -2 -2 6 10.3471 1.71373 5 -2 -2 6 6.63228 2.14177 3 2 -2 -6 13.9865 1.95069 5 -2 -2 6 14.3955 5.17924 1 2 -2 -6 16.2498 3.73284 1 -2 -2 6 13.0223 4.73971 4 -2 -2 6 12.1066 1.41065 2 2 -2 -6 12.0765 3.48936 4 2 -2 -6 11.4951 2.51847 3 2 2 -6 13.9661 3.59957 4 -2 2 6 10.6418 1.90767 3 -2 2 6 12.7301 4.65759 4 2 2 -6 10.8639 2.45924 3 2 2 -6 7.52456 3.87031 1 2 2 -6 8.46065 1.59357 5 -2 2 6 3.62943 3.89650 1 -2 2 6 10.7947 2.06307 5 2 2 -6 12.3210 1.67313 2 -1 -2 6 477.315 12.2837 5 1 -2 -6 489.417 12.6173 5 -1 -2 6 483.607 17.9485 4 1 -2 -6 479.210 14.7176 1 -1 -2 6 465.811 17.0753 1 -1 -2 6 489.767 13.3399 3 1 -2 -6 468.249 12.8554 3 -1 -2 6 486.010 13.6653 2 1 -2 -6 491.612 14.8262 4 -1 2 6 484.534 12.5001 5 1 2 -6 484.997 16.3401 4 1 2 -6 480.944 15.7627 1 -1 2 6 474.238 12.6914 3 1 2 -6 481.158 13.0179 2 -1 2 6 479.761 11.9261 2 1 2 -6 484.275 12.7628 5 -1 2 6 486.835 16.6766 1 1 2 -6 492.144 13.5698 3 -1 2 6 494.224 17.2105 4 0 -2 -6 14.0713 2.33049 1 0 -2 -6 17.2485 2.70245 4 0 -2 -6 17.0809 2.19116 3 0 -2 6 15.0983 2.86819 2 0 -2 6 13.8001 2.21819 5 0 -2 6 13.6455 3.57987 1 0 -2 6 12.7112 4.14000 4 0 -2 6 10.8963 2.08451 3 0 -2 -6 15.8916 2.63104 5 0 2 -6 14.6972 2.28358 2 0 2 -6 15.9151 2.66710 5 0 2 6 12.8528 3.21126 1 0 2 6 18.2804 2.30695 5 0 2 6 19.0263 3.97987 4 0 2 -6 14.7291 2.98835 1 0 2 -6 17.4168 3.62367 4 0 2 6 17.7512 1.96662 2 0 2 -6 14.9455 2.55436 3 0 2 6 14.8786 1.99511 3 1 -2 6 716.213 22.8613 4 -1 -2 -6 749.112 20.0580 4 -1 -2 -6 781.841 18.7503 1 1 -2 6 763.102 19.3547 5 -1 -2 -6 767.481 18.2393 3 1 -2 6 752.000 18.8651 3 1 -2 6 749.583 21.3089 2 1 -2 6 760.738 20.5987 1 -1 -2 -6 734.771 19.7620 5 1 2 6 757.377 17.8362 3 -1 2 -6 718.612 19.8174 5 1 2 6 736.742 19.9437 1 -1 2 -6 774.513 18.9102 3 1 2 6 768.185 19.6138 2 -1 2 -6 753.779 18.5527 1 1 2 6 751.515 18.9120 5 1 2 6 758.255 21.4615 4 -1 2 -6 741.628 20.6738 4 2 -2 6 1973.50 48.9756 2 2 -2 6 1991.89 45.5373 5 -2 -2 -6 1979.43 42.3407 3 -2 -2 -6 1968.57 44.6229 1 -2 -2 -6 1906.30 45.9401 5 -2 -2 -6 1912.89 46.8833 4 2 -2 6 1844.98 48.7121 4 2 -2 6 1885.24 43.4233 3 2 2 6 1866.52 47.4667 4 -2 2 -6 1992.19 43.3610 1 2 2 6 1916.28 42.2863 3 2 2 6 1887.88 44.7212 5 -2 2 -6 1933.22 47.1478 4 2 2 6 1897.16 44.8030 1 -2 2 -6 2008.53 43.1137 3 -2 2 -6 1951.20 46.0903 5 2 2 6 1943.01 46.9136 2 -3 -2 -6 1711.76 36.5588 3 3 -2 6 1666.44 44.1207 2 3 -2 6 1599.86 42.5420 4 -3 -2 -6 1684.81 39.9403 1 3 -2 6 1689.29 38.0714 3 -3 -2 -6 1749.48 41.8766 4 3 -2 6 1703.68 40.8320 5 3 -2 6 1647.18 38.2877 1 -3 -2 -6 1636.84 41.1558 5 3 2 6 1679.92 40.0516 5 -3 2 -6 1694.69 37.5762 3 3 2 6 1674.72 37.0941 3 -3 2 -6 1709.52 41.5802 4 -3 2 -6 1619.01 38.0460 1 3 2 6 1695.19 41.9773 2 3 2 6 1672.51 38.7430 1 -3 2 -6 1639.42 41.2913 5 3 2 6 1707.34 42.0293 4 4 -2 6 737.738 17.7281 1 4 -2 6 783.913 19.2495 3 -4 -2 -6 756.062 21.1399 1 4 -2 6 714.133 21.8707 4 -4 -2 -6 754.558 22.4116 5 -4 -2 -6 741.705 21.8701 4 -4 -2 -6 775.340 17.6112 3 4 -2 6 743.751 24.4271 2 -4 2 -6 788.102 18.7724 3 4 2 6 750.582 18.1395 3 4 2 6 722.593 21.3245 4 4 2 6 767.834 18.7014 1 4 2 6 765.257 21.2358 5 4 2 6 796.053 22.1279 2 -4 2 -6 789.154 21.4767 4 -4 2 -6 742.185 22.3224 5 -5 -2 -6 0.40633 4.01069 5 5 -2 6 6.74271 3.70082 4 -5 -2 -6 5.81298 3.49525 4 5 -2 6 0.96088 3.65978 5 -5 -2 -6 3.18602 3.81550 1 5 -2 6 9.85104 5.12582 2 -5 -2 -6 3.11977 1.88464 3 5 -2 6 6.46248 2.67348 3 -5 2 -6 7.25910 3.35182 4 5 2 6 6.69477 3.40422 4 5 2 6 1.90849 3.39912 5 -5 2 -6 7.08880 2.53664 3 -5 2 -6 14.7521 4.54787 5 5 2 6 4.99131 2.07845 3 5 2 6 7.51076 2.27810 1 5 2 6 4.67196 3.47131 2 6 -2 6 281.871 13.3154 2 6 -2 6 275.219 15.7460 2 6 -2 6 275.024 7.56252 1 6 -2 6 277.646 12.3368 5 -6 -2 -6 257.803 13.4164 5 -6 -2 -6 273.131 8.67233 3 -6 -2 -6 276.622 12.5113 4 6 -2 6 275.475 11.4632 1 6 -2 6 275.930 9.59696 3 6 -2 6 252.018 11.9160 4 6 2 6 263.659 8.59297 3 6 2 6 258.958 12.0097 2 -6 2 -6 249.182 13.1100 5 6 2 6 279.685 11.6383 4 6 2 6 276.235 12.5623 5 -6 2 -6 277.100 9.88996 3 6 2 6 275.092 9.11757 1 -6 2 -6 282.473 12.1109 4 7 -2 6 18.1839 2.56324 1 7 -2 6 13.1290 6.43791 2 -7 -2 -6 18.3042 6.50040 5 7 -2 6 22.7382 5.79787 2 7 -2 6 17.0716 3.74955 3 -7 -2 -6 16.8482 5.47797 4 7 -2 6 16.0549 5.57312 5 7 -2 6 16.7854 5.46933 1 7 -2 6 20.4601 5.42316 4 7 2 6 16.4664 4.44307 4 -7 2 -6 11.4367 6.06421 5 -7 2 -6 17.8020 3.98094 3 7 2 6 15.4705 4.97589 2 -7 2 -6 26.2208 6.21149 4 7 2 6 18.9390 6.96979 2 7 2 6 18.5421 5.65489 5 7 2 6 16.8781 3.14830 3 7 2 6 20.9475 3.61226 1 8 -2 6 326.152 14.8535 4 8 -2 6 325.488 15.9484 2 8 -2 6 305.637 11.6623 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