data_mfo870c _audit_creation_method 'SHELXL-2016/4' _shelx_SHELXL_version_number '2016/4' _chemical_name_systematic '(R)-4-benzyl-3-vinyl-1,4-diazaspiro[5.5]undecane-2,5-dione' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H22 N2 O2' _chemical_formula_sum 'C18 H22 N2 O2' _chemical_formula_weight 298.37 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' 'N' 'N' 0.0311 0.0180 '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' _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 11.3081(3) _cell_length_b 10.6674(3) _cell_length_c 13.9179(4) _cell_angle_alpha 90 _cell_angle_beta 101.426(3) _cell_angle_gamma 90 _cell_volume 1645.62(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100.01(10) _cell_measurement_reflns_used 4341 _cell_measurement_theta_min 3.2190 _cell_measurement_theta_max 74.6890 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.204 _exptl_crystal_F_000 640 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_absorpt_coefficient_mu 0.629 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min 0.02892 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _oxdiff_exptl_absorpt_empirical_full_min 0.492 _oxdiff_exptl_absorpt_empirical_full_max 23.358 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _diffrn_ambient_temperature 100.01(10) _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_detector 'CCD plate' _diffrn_detector_type Atlas _diffrn_detector_area_resol_mean 10.4839 _diffrn_reflns_number 13436 _diffrn_reflns_av_unetI/netI 0.0588 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.240 _diffrn_reflns_theta_max 75.203 _diffrn_reflns_theta_full 67.684 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.905 _diffrn_reflns_point_group_measured_fraction_full 0.942 _reflns_number_total 6159 _reflns_number_gt 4982 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.741 _reflns_Friedel_fraction_max 0.817 _reflns_Friedel_fraction_full 0.877 _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 'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)' _computing_cell_refinement 'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)' _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^)+(0.0523P)^2^] 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_abs_structure_details ; Flack x determined using 1791 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.02(17) _chemical_absolute_configuration R _refine_ls_number_reflns 6159 _refine_ls_number_parameters 403 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0640 _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.1180 _refine_ls_wR_factor_gt 0.1064 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _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 O1 O 0.0966(2) 0.4054(3) 0.66109(16) 0.0389(6) Uani 1 1 d . . . . . C1 C 0.1358(3) 0.4233(3) 0.7495(2) 0.0308(7) Uani 1 1 d . . . . . N2 N 0.2530(2) 0.4162(3) 0.79003(19) 0.0314(6) Uani 1 1 d . . . . . H2 H 0.302(3) 0.395(4) 0.751(3) 0.038 Uiso 1 1 d . U . . . C3 C 0.3038(3) 0.4207(4) 0.8957(2) 0.0331(7) Uani 1 1 d . . . . . O4 O 0.2677(2) 0.5403(3) 1.03217(17) 0.0428(6) Uani 1 1 d . . . . . C4 C 0.2248(3) 0.4989(3) 0.9499(2) 0.0331(8) Uani 1 1 d . . . . . N22 N 0.2266(2) 0.2553(3) 0.5434(2) 0.0291(6) Uani 1 1 d . . . . . H22 H 0.183(3) 0.293(4) 0.576(3) 0.035 Uiso 1 1 d . U . . . N5 N 0.1094(2) 0.5215(3) 0.9043(2) 0.0318(6) Uani 1 1 d . . . . . N25 N 0.3735(2) 0.1407(3) 0.4336(2) 0.0339(7) Uani 1 1 d . . . . . C7 C 0.3146(3) 0.2871(4) 0.9388(3) 0.0424(9) Uani 1 1 d . . . . . H7A H 0.339876 0.291879 1.009517 0.051 Uiso 1 1 calc R U . . . H7B H 0.236154 0.246769 0.924335 0.051 Uiso 1 1 calc R U . . . C6 C 0.0491(3) 0.4565(3) 0.8152(2) 0.0317(8) Uani 1 1 d . . . . . H6 H -0.010686 0.514403 0.778724 0.038 Uiso 1 1 calc R U . . . C8 C 0.4049(4) 0.2083(4) 0.8971(3) 0.0532(11) Uani 1 1 d . . . . . H8A H 0.376454 0.197887 0.827056 0.064 Uiso 1 1 calc R U . . . H8B H 0.411026 0.125839 0.927012 0.064 Uiso 1 1 calc R U . . . C23 C 0.1741(3) 0.1538(3) 0.4780(2) 0.0277(7) Uani 1 1 d . . . . . C9 C 0.5295(4) 0.2699(5) 0.9158(3) 0.0569(12) Uani 1 1 d . . . . . H9A H 0.561156 0.273557 0.985802 0.068 Uiso 1 1 calc R U . . . H9B H 0.584143 0.219675 0.886140 0.068 Uiso 1 1 calc R U . . . C19 C -0.0185(3) 0.3422(4) 0.8401(3) 0.0379(8) Uani 1 1 d . . . . . H19 H 0.024328 0.282908 0.882221 0.045 Uiso 1 1 calc R U . . . C21 C 0.3442(3) 0.2760(4) 0.5727(2) 0.0323(8) Uani 1 1 d . . . . . O21 O 0.3856(2) 0.3531(3) 0.63684(18) 0.0431(7) Uani 1 1 d . . . . . C24 C 0.2529(3) 0.1227(3) 0.4043(3) 0.0320(8) Uani 1 1 d . . . . . O24 O 0.2090(2) 0.0756(3) 0.32496(18) 0.0440(7) Uani 1 1 d . . . . . C31 C 0.0477(3) 0.1930(4) 0.4244(2) 0.0341(8) Uani 1 1 d . . . . . H31A H 0.017293 0.131261 0.374426 0.041 Uiso 1 1 calc R U . . . H31B H 0.053108 0.272636 0.391880 0.041 Uiso 1 1 calc R U . . . C32 C 0.4554(3) 0.0910(4) 0.3731(3) 0.0427(9) Uani 1 1 d . . . . . H32A H 0.411259 0.032913 0.325522 0.051 Uiso 1 1 calc R U . . . H32B H 0.519609 0.044650 0.414725 0.051 Uiso 1 1 calc R U . . . C30 C -0.0415(3) 0.2056(4) 0.4939(3) 0.0391(8) Uani 1 1 d . . . . . H30A H -0.016732 0.274490 0.538875 0.047 Uiso 1 1 calc R U . . . H30B H -0.121075 0.224814 0.456070 0.047 Uiso 1 1 calc R U . . . C29 C -0.0477(3) 0.0857(4) 0.5521(3) 0.0402(9) Uani 1 1 d . . . . . H29A H -0.081543 0.018833 0.507841 0.048 Uiso 1 1 calc R U . . . H29B H -0.100119 0.098545 0.598537 0.048 Uiso 1 1 calc R U . . . C26 C 0.4312(3) 0.2031(4) 0.5244(2) 0.0359(8) Uani 1 1 d . . . . . H26 H 0.487833 0.264182 0.506600 0.043 Uiso 1 1 calc R U . . . C33 C 0.5102(3) 0.1914(4) 0.3198(2) 0.0345(8) Uani 1 1 d . . . . . C27 C 0.1641(3) 0.0333(3) 0.5359(3) 0.0335(8) Uani 1 1 d . . . . . H27A H 0.135962 -0.034229 0.490466 0.040 Uiso 1 1 calc R U . . . H27B H 0.243363 0.010658 0.572532 0.040 Uiso 1 1 calc R U . . . C34 C 0.6338(3) 0.1906(4) 0.3210(2) 0.0370(8) Uani 1 1 d . . . . . H34 H 0.682577 0.130118 0.357169 0.044 Uiso 1 1 calc R U . . . C36 C 0.6130(3) 0.3693(4) 0.2149(3) 0.0438(10) Uani 1 1 d . . . . . H36 H 0.647439 0.428855 0.180014 0.053 Uiso 1 1 calc R U . . . C28 C 0.0777(3) 0.0477(4) 0.6070(3) 0.0391(9) Uani 1 1 d . . . . . H28A H 0.072591 -0.030990 0.640853 0.047 Uiso 1 1 calc R U . . . H28B H 0.108477 0.110937 0.655629 0.047 Uiso 1 1 calc R U . . . C37 C 0.4897(3) 0.3712(4) 0.2127(3) 0.0449(10) Uani 1 1 d . . . . . H37 H 0.441088 0.431715 0.176354 0.054 Uiso 1 1 calc R U . . . C38 C 0.4398(3) 0.2823(4) 0.2651(3) 0.0407(9) Uani 1 1 d . . . . . H38 H 0.357244 0.283691 0.263521 0.049 Uiso 1 1 calc R U . . . C35 C 0.6843(3) 0.2789(4) 0.2688(3) 0.0425(9) Uani 1 1 d . . . . . H35 H 0.766846 0.277506 0.270063 0.051 Uiso 1 1 calc R U . . . C15 C -0.1083(4) 0.8918(5) 0.8186(3) 0.0573(11) Uani 1 1 d . . . . . H15 H -0.184234 0.919698 0.787765 0.069 Uiso 1 1 calc R U . . . C10 C 0.5226(3) 0.4018(4) 0.8733(3) 0.0471(10) Uani 1 1 d . . . . . H10A H 0.501373 0.397164 0.802410 0.056 Uiso 1 1 calc R U . . . H10B H 0.601111 0.441450 0.890950 0.056 Uiso 1 1 calc R U . . . C12 C 0.0324(3) 0.6011(4) 0.9507(3) 0.0383(9) Uani 1 1 d . . . . . H12A H 0.066736 0.607674 1.020151 0.046 Uiso 1 1 calc R U . . . H12B H -0.046475 0.562517 0.943870 0.046 Uiso 1 1 calc R U . . . C11 C 0.4291(3) 0.4812(4) 0.9114(3) 0.0380(8) Uani 1 1 d . . . . . H11A H 0.422427 0.561856 0.878501 0.046 Uiso 1 1 calc R U . . . H11B H 0.457340 0.496196 0.980879 0.046 Uiso 1 1 calc R U . . . C20 C -0.1338(4) 0.3215(4) 0.8060(3) 0.0519(11) Uani 1 1 d . . . . . H20A H -0.179077 0.379062 0.763778 0.062 Uiso 1 1 calc R U . . . H20B H -0.170092 0.249404 0.824113 0.062 Uiso 1 1 calc R U . . . C14 C -0.0943(4) 0.7732(4) 0.8585(3) 0.0493(10) Uani 1 1 d . . . . . H14 H -0.161045 0.720843 0.853284 0.059 Uiso 1 1 calc R U . . . C13 C 0.0185(3) 0.7304(4) 0.9066(2) 0.0361(8) Uani 1 1 d . . . . . C17 C 0.1011(4) 0.9290(5) 0.8723(4) 0.0570(12) Uani 1 1 d . . . . . H17 H 0.167087 0.982363 0.876938 0.068 Uiso 1 1 calc R U . . . C39 C 0.5039(3) 0.1154(5) 0.5962(3) 0.0520(11) Uani 1 1 d . . . . . H39 H 0.465977 0.044839 0.615176 0.062 Uiso 1 1 calc R U . . . C16 C -0.0107(4) 0.9679(4) 0.8245(3) 0.0536(11) Uani 1 1 d . . . . . H16 H -0.019891 1.047048 0.796002 0.064 Uiso 1 1 calc R U . . . C40 C 0.6198(4) 0.1328(7) 0.6344(5) 0.100(2) Uani 1 1 d . . . . . H40A H 0.659795 0.202665 0.616643 0.120 Uiso 1 1 calc R U . . . H40B H 0.661037 0.075246 0.678943 0.120 Uiso 1 1 calc R U . . . C18 C 0.1163(4) 0.8097(4) 0.9138(3) 0.0502(11) Uani 1 1 d . . . . . H18 H 0.192211 0.783560 0.946191 0.060 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 0.0401(13) 0.0476(16) 0.0252(12) -0.0058(11) -0.0032(9) 0.0122(12) C1 0.0371(17) 0.0237(19) 0.0290(16) 0.0002(14) -0.0001(13) 0.0060(14) N2 0.0332(14) 0.0327(18) 0.0266(14) -0.0010(13) 0.0020(11) 0.0016(13) C3 0.0378(17) 0.032(2) 0.0254(16) 0.0018(15) -0.0028(13) -0.0017(15) O4 0.0459(14) 0.0529(18) 0.0275(12) -0.0063(12) 0.0018(11) -0.0067(12) C4 0.0402(18) 0.031(2) 0.0261(16) 0.0013(14) 0.0025(14) -0.0060(15) N22 0.0261(13) 0.0303(18) 0.0309(14) -0.0051(12) 0.0055(11) -0.0025(12) N5 0.0375(15) 0.0319(17) 0.0256(13) -0.0021(12) 0.0052(11) 0.0008(13) N25 0.0300(14) 0.0337(18) 0.0407(16) -0.0028(13) 0.0134(12) 0.0004(12) C7 0.048(2) 0.036(2) 0.0366(19) 0.0055(17) -0.0096(16) -0.0003(18) C6 0.0349(17) 0.033(2) 0.0250(16) 0.0007(14) 0.0008(13) 0.0031(15) C8 0.055(2) 0.039(2) 0.056(2) -0.001(2) -0.014(2) 0.011(2) C23 0.0271(15) 0.0272(19) 0.0287(16) -0.0030(13) 0.0052(12) -0.0026(13) C9 0.045(2) 0.058(3) 0.058(3) -0.007(2) -0.0123(19) 0.012(2) C19 0.0381(18) 0.035(2) 0.039(2) 0.0047(16) 0.0024(15) 0.0012(16) C21 0.0304(16) 0.037(2) 0.0286(16) 0.0020(16) 0.0037(13) -0.0088(15) O21 0.0378(13) 0.0535(18) 0.0390(14) -0.0112(13) 0.0096(11) -0.0166(12) C24 0.0339(17) 0.026(2) 0.0380(18) -0.0024(14) 0.0120(15) -0.0027(14) O24 0.0471(14) 0.0481(18) 0.0387(14) -0.0143(13) 0.0133(11) -0.0089(13) C31 0.0306(16) 0.036(2) 0.0339(17) -0.0013(15) 0.0018(13) 0.0000(15) C32 0.042(2) 0.038(2) 0.054(2) -0.0050(19) 0.0250(18) 0.0008(17) C30 0.0260(16) 0.043(2) 0.047(2) -0.0080(18) 0.0032(14) 0.0011(15) C29 0.0319(17) 0.047(2) 0.045(2) -0.0088(18) 0.0157(15) -0.0075(16) C26 0.0269(16) 0.044(2) 0.0374(18) 0.0008(17) 0.0076(14) -0.0033(16) C33 0.0352(17) 0.039(2) 0.0320(17) -0.0066(15) 0.0123(14) -0.0026(16) C27 0.0338(17) 0.027(2) 0.0411(18) 0.0022(15) 0.0120(14) -0.0019(14) C34 0.0324(16) 0.046(2) 0.0329(18) -0.0015(16) 0.0064(14) 0.0005(16) C36 0.049(2) 0.049(3) 0.035(2) 0.0051(17) 0.0142(17) -0.0091(19) C28 0.0421(19) 0.038(2) 0.0406(19) 0.0028(17) 0.0167(16) -0.0038(16) C37 0.045(2) 0.054(3) 0.036(2) 0.0062(18) 0.0081(17) 0.0062(19) C38 0.0350(18) 0.047(3) 0.041(2) -0.0012(18) 0.0105(16) 0.0008(17) C35 0.0337(18) 0.057(3) 0.0376(19) -0.0023(19) 0.0080(15) -0.0097(18) C15 0.065(3) 0.046(3) 0.055(3) -0.003(2) -0.002(2) 0.007(2) C10 0.0357(18) 0.057(3) 0.044(2) -0.006(2) -0.0031(16) 0.0006(19) C12 0.0415(19) 0.045(3) 0.0304(17) -0.0019(16) 0.0125(15) -0.0030(17) C11 0.0373(18) 0.040(2) 0.0333(18) -0.0036(16) -0.0006(15) -0.0023(16) C20 0.046(2) 0.044(3) 0.060(3) 0.012(2) -0.0037(19) -0.0044(19) C14 0.054(2) 0.044(3) 0.045(2) -0.005(2) -0.0020(18) 0.003(2) C13 0.0452(19) 0.039(2) 0.0276(17) -0.0024(15) 0.0149(14) 0.0032(16) C17 0.058(3) 0.046(3) 0.079(3) -0.003(2) 0.043(2) -0.003(2) C39 0.0346(19) 0.067(3) 0.054(2) 0.014(2) 0.0082(18) 0.0074(19) C16 0.077(3) 0.043(3) 0.048(2) 0.0005(19) 0.029(2) 0.012(2) C40 0.042(3) 0.132(6) 0.116(5) 0.055(5) -0.006(3) 0.009(3) C18 0.043(2) 0.048(3) 0.067(3) 0.001(2) 0.028(2) 0.0061(19) _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 O1 C1 1.237(4) . ? C1 N2 1.336(4) . ? C1 C6 1.510(4) . ? N2 C3 1.470(4) . ? N2 H2 0.88(4) . ? C3 C4 1.526(5) . ? C3 C11 1.533(5) . ? C3 C7 1.542(5) . ? O4 C4 1.233(4) . ? C4 N5 1.355(4) . ? N22 C21 1.331(4) . ? N22 C23 1.463(4) . ? N22 H22 0.83(4) . ? N5 C12 1.455(4) . ? N5 C6 1.465(4) . ? N25 C24 1.357(4) . ? N25 C26 1.463(4) . ? N25 C32 1.468(4) . ? C7 C8 1.525(6) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C6 C19 1.515(5) . ? C6 H6 0.9800 . ? C8 C9 1.529(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C23 C24 1.523(4) . ? C23 C31 1.533(4) . ? C23 C27 1.533(5) . ? C9 C10 1.522(7) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C19 C20 1.315(5) . ? C19 H19 0.9300 . ? C21 O21 1.235(4) . ? C21 C26 1.512(5) . ? C24 O24 1.226(4) . ? C31 C30 1.536(4) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.505(5) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C30 C29 1.523(6) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C29 C28 1.526(5) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C26 C39 1.491(5) . ? C26 H26 0.9800 . ? C33 C38 1.383(5) . ? C33 C34 1.394(4) . ? C27 C28 1.529(4) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C34 C35 1.380(5) . ? C34 H34 0.9300 . ? C36 C35 1.380(6) . ? C36 C37 1.389(5) . ? C36 H36 0.9300 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C37 C38 1.382(5) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C35 H35 0.9300 . ? C15 C16 1.359(6) . ? C15 C14 1.379(6) . ? C15 H15 0.9300 . ? C10 C11 1.529(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C12 C13 1.506(5) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C20 H20A 0.9300 . ? C20 H20B 0.9300 . ? C14 C13 1.394(5) . ? C14 H14 0.9300 . ? C13 C18 1.380(5) . ? C17 C16 1.371(6) . ? C17 C18 1.394(6) . ? C17 H17 0.9300 . ? C39 C40 1.326(6) . ? C39 H39 0.9300 . ? C16 H16 0.9300 . ? C40 H40A 0.9300 . ? C40 H40B 0.9300 . ? C18 H18 0.9300 . ? 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 N2 122.8(3) . . ? O1 C1 C6 119.4(3) . . ? N2 C1 C6 117.8(3) . . ? C1 N2 C3 125.4(3) . . ? C1 N2 H2 117(2) . . ? C3 N2 H2 117(2) . . ? N2 C3 C4 111.2(3) . . ? N2 C3 C11 108.8(3) . . ? C4 C3 C11 108.3(3) . . ? N2 C3 C7 110.1(3) . . ? C4 C3 C7 108.8(3) . . ? C11 C3 C7 109.6(3) . . ? O4 C4 N5 122.5(3) . . ? O4 C4 C3 119.6(3) . . ? N5 C4 C3 118.0(3) . . ? C21 N22 C23 124.9(3) . . ? C21 N22 H22 114(3) . . ? C23 N22 H22 119(3) . . ? C4 N5 C12 120.1(3) . . ? C4 N5 C6 123.8(3) . . ? C12 N5 C6 115.6(3) . . ? C24 N25 C26 124.9(3) . . ? C24 N25 C32 119.2(3) . . ? C26 N25 C32 115.8(3) . . ? C8 C7 C3 111.6(3) . . ? C8 C7 H7A 109.3 . . ? C3 C7 H7A 109.3 . . ? C8 C7 H7B 109.3 . . ? C3 C7 H7B 109.3 . . ? H7A C7 H7B 108.0 . . ? N5 C6 C1 112.0(3) . . ? N5 C6 C19 111.0(3) . . ? C1 C6 C19 111.5(3) . . ? N5 C6 H6 107.4 . . ? C1 C6 H6 107.4 . . ? C19 C6 H6 107.4 . . ? C7 C8 C9 111.2(4) . . ? C7 C8 H8A 109.4 . . ? C9 C8 H8A 109.4 . . ? C7 C8 H8B 109.4 . . ? C9 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? N22 C23 C24 111.1(2) . . ? N22 C23 C31 109.0(3) . . ? C24 C23 C31 110.2(3) . . ? N22 C23 C27 110.9(3) . . ? C24 C23 C27 106.6(3) . . ? C31 C23 C27 109.0(3) . . ? C10 C9 C8 110.9(3) . . ? C10 C9 H9A 109.5 . . ? C8 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 108.0 . . ? C20 C19 C6 124.1(4) . . ? C20 C19 H19 117.9 . . ? C6 C19 H19 117.9 . . ? O21 C21 N22 123.0(3) . . ? O21 C21 C26 118.5(3) . . ? N22 C21 C26 118.5(3) . . ? O24 C24 N25 122.1(3) . . ? O24 C24 C23 120.6(3) . . ? N25 C24 C23 117.1(3) . . ? C23 C31 C30 112.5(3) . . ? C23 C31 H31A 109.1 . . ? C30 C31 H31A 109.1 . . ? C23 C31 H31B 109.1 . . ? C30 C31 H31B 109.1 . . ? H31A C31 H31B 107.8 . . ? N25 C32 C33 113.2(3) . . ? N25 C32 H32A 108.9 . . ? C33 C32 H32A 108.9 . . ? N25 C32 H32B 108.9 . . ? C33 C32 H32B 108.9 . . ? H32A C32 H32B 107.8 . . ? C29 C30 C31 111.5(3) . . ? C29 C30 H30A 109.3 . . ? C31 C30 H30A 109.3 . . ? C29 C30 H30B 109.3 . . ? C31 C30 H30B 109.3 . . ? H30A C30 H30B 108.0 . . ? C30 C29 C28 110.7(3) . . ? C30 C29 H29A 109.5 . . ? C28 C29 H29A 109.5 . . ? C30 C29 H29B 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? N25 C26 C39 112.7(4) . . ? N25 C26 C21 113.6(3) . . ? C39 C26 C21 110.2(3) . . ? N25 C26 H26 106.6 . . ? C39 C26 H26 106.6 . . ? C21 C26 H26 106.6 . . ? C38 C33 C34 118.5(3) . . ? C38 C33 C32 121.5(3) . . ? C34 C33 C32 120.0(3) . . ? C28 C27 C23 112.3(3) . . ? C28 C27 H27A 109.2 . . ? C23 C27 H27A 109.2 . . ? C28 C27 H27B 109.2 . . ? C23 C27 H27B 109.2 . . ? H27A C27 H27B 107.9 . . ? C35 C34 C33 120.5(4) . . ? C35 C34 H34 119.7 . . ? C33 C34 H34 119.7 . . ? C35 C36 C37 119.8(3) . . ? C35 C36 H36 120.1 . . ? C37 C36 H36 120.1 . . ? C29 C28 C27 110.6(3) . . ? C29 C28 H28A 109.5 . . ? C27 C28 H28A 109.5 . . ? C29 C28 H28B 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 108.1 . . ? C38 C37 C36 119.4(4) . . ? C38 C37 H37 120.3 . . ? C36 C37 H37 120.3 . . ? C33 C38 C37 121.4(3) . . ? C33 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? C36 C35 C34 120.3(3) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C16 C15 C14 119.8(4) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C9 C10 C11 111.3(3) . . ? C9 C10 H10A 109.4 . . ? C11 C10 H10A 109.4 . . ? C9 C10 H10B 109.4 . . ? C11 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? N5 C12 C13 112.2(3) . . ? N5 C12 H12A 109.2 . . ? C13 C12 H12A 109.2 . . ? N5 C12 H12B 109.2 . . ? C13 C12 H12B 109.2 . . ? H12A C12 H12B 107.9 . . ? C10 C11 C3 113.6(3) . . ? C10 C11 H11A 108.8 . . ? C3 C11 H11A 108.8 . . ? C10 C11 H11B 108.8 . . ? C3 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? C19 C20 H20A 120.0 . . ? C19 C20 H20B 120.0 . . ? H20A C20 H20B 120.0 . . ? C15 C14 C13 121.0(4) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C18 C13 C14 118.6(4) . . ? C18 C13 C12 120.9(3) . . ? C14 C13 C12 120.5(4) . . ? C16 C17 C18 120.2(4) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C40 C39 C26 123.4(4) . . ? C40 C39 H39 118.3 . . ? C26 C39 H39 118.3 . . ? C15 C16 C17 120.6(4) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C39 C40 H40A 120.0 . . ? C39 C40 H40B 120.0 . . ? H40A C40 H40B 120.0 . . ? C13 C18 C17 119.9(4) . . ? C13 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? _refine_diff_density_max 0.162 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.047 _shelx_res_file ; TITL mfo870c mfo870c.res created by SHELXL-2016/4 at 10:27:07 on 26-Nov-2018 REM mfo870c.res created by SHELXL-2016/4 at 10:10:02 on 26-Nov-2018 CELL 1.54184 11.3081 10.6674 13.9179 90.000 101.426 90.000 ZERR 4.000 0.0003 0.0003 0.0004 0.000 0.003 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N O UNIT 72 88 8 8 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 ACTA WGHT 0.052300 FVAR 0.91898 O1 4 0.096616 0.405360 0.661088 11.00000 0.04010 0.04761 = 0.02517 -0.00584 -0.00316 0.01220 C1 1 0.135845 0.423271 0.749502 11.00000 0.03712 0.02367 = 0.02895 0.00015 -0.00012 0.00602 N2 3 0.253044 0.416158 0.790030 11.00000 0.03321 0.03272 = 0.02656 -0.00097 0.00200 0.00159 H2 2 0.302377 0.394595 0.751442 11.00000 -1.20000 C3 1 0.303793 0.420692 0.895742 11.00000 0.03781 0.03230 = 0.02542 0.00179 -0.00279 -0.00175 O4 4 0.267707 0.540275 1.032167 11.00000 0.04590 0.05286 = 0.02745 -0.00628 0.00178 -0.00666 C4 1 0.224813 0.498905 0.949935 11.00000 0.04018 0.03145 = 0.02609 0.00126 0.00247 -0.00601 N22 3 0.226584 0.255303 0.543415 11.00000 0.02607 0.03026 = 0.03093 -0.00511 0.00550 -0.00250 H22 2 0.183423 0.292530 0.576294 11.00000 -1.20000 N5 3 0.109381 0.521459 0.904320 11.00000 0.03748 0.03186 = 0.02564 -0.00215 0.00515 0.00080 N25 3 0.373507 0.140747 0.433558 11.00000 0.02999 0.03373 = 0.04070 -0.00278 0.01345 0.00038 C7 1 0.314562 0.287083 0.938829 11.00000 0.04753 0.03551 = 0.03664 0.00553 -0.00963 -0.00033 AFIX 23 H7A 2 0.339876 0.291879 1.009517 11.00000 -1.20000 H7B 2 0.236154 0.246769 0.924335 11.00000 -1.20000 AFIX 0 C6 1 0.049108 0.456521 0.815222 11.00000 0.03491 0.03315 = 0.02503 0.00072 0.00078 0.00309 AFIX 13 H6 2 -0.010686 0.514403 0.778724 11.00000 -1.20000 AFIX 0 C8 1 0.404934 0.208297 0.897055 11.00000 0.05469 0.03864 = 0.05600 -0.00052 -0.01369 0.01087 AFIX 23 H8A 2 0.376454 0.197887 0.827056 11.00000 -1.20000 H8B 2 0.411026 0.125839 0.927012 11.00000 -1.20000 AFIX 0 C23 1 0.174051 0.153766 0.478013 11.00000 0.02708 0.02719 = 0.02868 -0.00301 0.00522 -0.00265 C9 1 0.529466 0.269907 0.915798 11.00000 0.04481 0.05834 = 0.05813 -0.00735 -0.01231 0.01228 AFIX 23 H9A 2 0.561156 0.273557 0.985802 11.00000 -1.20000 H9B 2 0.584143 0.219675 0.886140 11.00000 -1.20000 AFIX 0 C19 1 -0.018460 0.342201 0.840141 11.00000 0.03805 0.03467 = 0.03885 0.00472 0.00242 0.00116 AFIX 43 H19 2 0.024328 0.282908 0.882221 11.00000 -1.20000 AFIX 0 C21 1 0.344238 0.276036 0.572735 11.00000 0.03041 0.03709 = 0.02865 0.00204 0.00371 -0.00882 O21 4 0.385621 0.353093 0.636844 11.00000 0.03776 0.05352 = 0.03895 -0.01116 0.00957 -0.01655 C24 1 0.252909 0.122749 0.404325 11.00000 0.03395 0.02597 = 0.03797 -0.00238 0.01202 -0.00270 O24 4 0.209039 0.075581 0.324964 11.00000 0.04706 0.04813 = 0.03866 -0.01430 0.01331 -0.00887 C31 1 0.047694 0.193010 0.424388 11.00000 0.03062 0.03576 = 0.03394 -0.00129 0.00180 -0.00001 AFIX 23 H31A 2 0.017293 0.131261 0.374426 11.00000 -1.20000 H31B 2 0.053108 0.272636 0.391880 11.00000 -1.20000 AFIX 0 C32 1 0.455392 0.091021 0.373104 11.00000 0.04230 0.03841 = 0.05368 -0.00497 0.02501 0.00075 AFIX 23 H32A 2 0.411259 0.032913 0.325522 11.00000 -1.20000 H32B 2 0.519609 0.044650 0.414725 11.00000 -1.20000 AFIX 0 C30 1 -0.041515 0.205604 0.493896 11.00000 0.02602 0.04291 = 0.04688 -0.00800 0.00324 0.00106 AFIX 23 H30A 2 -0.016732 0.274490 0.538875 11.00000 -1.20000 H30B 2 -0.121075 0.224814 0.456070 11.00000 -1.20000 AFIX 0 C29 1 -0.047652 0.085675 0.552081 11.00000 0.03193 0.04659 = 0.04532 -0.00877 0.01565 -0.00747 AFIX 23 H29A 2 -0.081543 0.018833 0.507841 11.00000 -1.20000 H29B 2 -0.100119 0.098545 0.598537 11.00000 -1.20000 AFIX 0 C26 1 0.431157 0.203059 0.524422 11.00000 0.02690 0.04400 = 0.03738 0.00077 0.00760 -0.00328 AFIX 13 H26 2 0.487833 0.264182 0.506600 11.00000 -1.20000 AFIX 0 C33 1 0.510228 0.191411 0.319776 11.00000 0.03524 0.03851 = 0.03201 -0.00657 0.01235 -0.00256 C27 1 0.164060 0.033303 0.535946 11.00000 0.03384 0.02741 = 0.04110 0.00223 0.01199 -0.00193 AFIX 23 H27A 2 0.135962 -0.034229 0.490466 11.00000 -1.20000 H27B 2 0.243363 0.010658 0.572532 11.00000 -1.20000 AFIX 0 C34 1 0.633801 0.190637 0.320953 11.00000 0.03237 0.04575 = 0.03286 -0.00152 0.00643 0.00047 AFIX 43 H34 2 0.682577 0.130118 0.357169 11.00000 -1.20000 AFIX 0 C36 1 0.613015 0.369322 0.214863 11.00000 0.04947 0.04934 = 0.03512 0.00506 0.01423 -0.00905 AFIX 43 H36 2 0.647439 0.428855 0.180014 11.00000 -1.20000 AFIX 0 C28 1 0.077696 0.047708 0.606997 11.00000 0.04205 0.03829 = 0.04060 0.00285 0.01674 -0.00378 AFIX 23 H28A 2 0.072591 -0.030990 0.640853 11.00000 -1.20000 H28B 2 0.108477 0.110937 0.655629 11.00000 -1.20000 AFIX 0 C37 1 0.489694 0.371189 0.212717 11.00000 0.04545 0.05368 = 0.03560 0.00622 0.00810 0.00624 AFIX 43 H37 2 0.441088 0.431715 0.176354 11.00000 -1.20000 AFIX 0 C38 1 0.439836 0.282328 0.265086 11.00000 0.03504 0.04747 = 0.04089 -0.00123 0.01047 0.00075 AFIX 43 H38 2 0.357244 0.283691 0.263521 11.00000 -1.20000 AFIX 0 C35 1 0.684327 0.278929 0.268823 11.00000 0.03375 0.05659 = 0.03761 -0.00228 0.00803 -0.00974 AFIX 43 H35 2 0.766846 0.277506 0.270063 11.00000 -1.20000 AFIX 0 C15 1 -0.108261 0.891815 0.818635 11.00000 0.06525 0.04648 = 0.05467 -0.00307 -0.00177 0.00743 AFIX 43 H15 2 -0.184234 0.919698 0.787765 11.00000 -1.20000 AFIX 0 C10 1 0.522615 0.401775 0.873346 11.00000 0.03572 0.05651 = 0.04439 -0.00609 -0.00311 0.00065 AFIX 23 H10A 2 0.501373 0.397164 0.802410 11.00000 -1.20000 H10B 2 0.601111 0.441450 0.890950 11.00000 -1.20000 AFIX 0 C12 1 0.032444 0.601065 0.950711 11.00000 0.04152 0.04525 = 0.03040 -0.00194 0.01253 -0.00302 AFIX 23 H12A 2 0.066736 0.607674 1.020151 11.00000 -1.20000 H12B 2 -0.046475 0.562517 0.943870 11.00000 -1.20000 AFIX 0 C11 1 0.429121 0.481235 0.911369 11.00000 0.03725 0.04032 = 0.03329 -0.00357 -0.00065 -0.00231 AFIX 23 H11A 2 0.422427 0.561856 0.878501 11.00000 -1.20000 H11B 2 0.457340 0.496196 0.980879 11.00000 -1.20000 AFIX 0 C20 1 -0.133806 0.321538 0.806011 11.00000 0.04600 0.04371 = 0.06019 0.01166 -0.00373 -0.00443 AFIX 93 H20A 2 -0.179077 0.379062 0.763778 11.00000 -1.20000 H20B 2 -0.170092 0.249404 0.824113 11.00000 -1.20000 AFIX 0 C14 1 -0.094279 0.773155 0.858530 11.00000 0.05383 0.04400 = 0.04513 -0.00533 -0.00202 0.00274 AFIX 43 H14 2 -0.161045 0.720843 0.853284 11.00000 -1.20000 AFIX 0 C13 1 0.018481 0.730447 0.906617 11.00000 0.04523 0.03865 = 0.02757 -0.00242 0.01490 0.00325 C17 1 0.101148 0.929009 0.872254 11.00000 0.05782 0.04630 = 0.07877 -0.00295 0.04267 -0.00316 AFIX 43 H17 2 0.167087 0.982363 0.876938 11.00000 -1.20000 AFIX 0 C39 1 0.503868 0.115410 0.596200 11.00000 0.03463 0.06742 = 0.05373 0.01410 0.00816 0.00742 AFIX 43 H39 2 0.465977 0.044839 0.615176 11.00000 -1.20000 AFIX 0 C16 1 -0.010710 0.967914 0.824550 11.00000 0.07653 0.04286 = 0.04827 0.00045 0.02928 0.01224 AFIX 43 H16 2 -0.019891 1.047048 0.796002 11.00000 -1.20000 AFIX 0 C40 1 0.619779 0.132844 0.634400 11.00000 0.04153 0.13214 = 0.11637 0.05474 -0.00647 0.00882 AFIX 93 H40A 2 0.659795 0.202665 0.616643 11.00000 -1.20000 H40B 2 0.661037 0.075246 0.678943 11.00000 -1.20000 AFIX 0 C18 1 0.116302 0.809703 0.913751 11.00000 0.04318 0.04761 = 0.06704 0.00122 0.02841 0.00613 AFIX 43 H18 2 0.192211 0.783560 0.946191 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM mfo870c REM R1 = 0.0478 for 4982 Fo > 4sig(Fo) and 0.0640 for all 6159 data REM 403 parameters refined using 1 restraints END WGHT 0.0508 0.0000 REM Highest difference peak 0.162, deepest hole -0.238, 1-sigma level 0.047 Q1 1 0.4781 0.2303 0.7087 11.00000 0.05 0.16 Q2 1 0.0441 0.3140 0.9276 11.00000 0.05 0.16 Q3 1 -0.1024 0.8810 0.7103 11.00000 0.05 0.15 Q4 1 0.0394 0.2172 0.2634 11.00000 0.05 0.15 Q5 1 0.1056 0.1653 0.6643 11.00000 0.05 0.15 Q6 1 0.4736 0.3798 0.4354 11.00000 0.05 0.15 Q7 1 0.2604 0.2956 0.3396 11.00000 0.05 0.15 Q8 1 0.6781 -0.0969 0.6420 11.00000 0.05 0.15 Q9 1 0.3990 0.6185 0.9263 11.00000 0.05 0.14 Q10 1 -0.0749 0.2340 0.6591 11.00000 0.05 0.14 Q11 1 0.2039 0.4861 1.0621 11.00000 0.05 0.14 Q12 1 0.2023 -0.1416 0.5115 11.00000 0.05 0.14 Q13 1 -0.1782 0.2780 0.8773 11.00000 0.05 0.14 Q14 1 0.1623 0.4171 0.6280 11.00000 0.05 0.14 Q15 1 0.0840 0.3769 0.5693 11.00000 0.05 0.14 Q16 1 0.1269 -0.0234 0.4457 11.00000 0.05 0.13 Q17 1 -0.0387 0.7950 0.7516 11.00000 0.05 0.13 Q18 1 0.2761 0.1529 1.0648 11.00000 0.05 0.13 Q19 1 0.6665 0.1013 0.7402 11.00000 0.05 0.13 Q20 1 0.4415 -0.0602 0.5539 11.00000 0.05 0.13 ; _shelx_res_checksum 54082 _shelx_hkl_file ; 0 0 1 77.77 2.67 0 0 -1 80.56 3.98 0 0 -2 849.72 18.85 0 0 -2 842.54 12.30 0 0 2 833.15 12.29 0 0 -3 1458.64 19.85 0 0 3 1461.89 20.31 0 0 -3 1406.67 31.68 0 0 -4 2420.54 29.53 0 0 4 2473.31 31.39 0 0 -5 47.31 10.18 0 0 5 54.60 5.86 0 0 -5 57.03 5.58 0 0 6 223.97 12.56 0 0 -6 228.83 11.75 0 0 -6 235.00 22.76 0 0 7 948.39 27.85 0 0 -7 997.85 51.16 0 0 -7 929.76 25.61 0 0 8 417.57 19.95 0 0 9 189.29 14.02 0 0 10 10.51 3.90 0 0 -10 5.72 4.57 0 0 -11 23.04 7.67 0 0 -11 27.63 10.64 0 0 -12 20.56 9.43 0 0 -12 20.22 7.91 0 0 -13 71.25 13.48 0 0 -13 77.20 14.06 0 0 -14 89.91 14.33 0 0 -14 77.64 12.70 0 0 14 106.79 13.47 0 0 -15 8.29 4.32 0 0 -15 -4.00 5.97 0 0 15 -2.16 3.39 0 0 16 11.70 4.51 0 0 -16 15.77 5.97 0 1 0 0.11 0.42 0 1 1 2310.59 20.34 0 -1 -1 2275.08 24.90 0 -1 2 74.93 2.95 0 1 2 76.55 4.65 0 1 3 2051.45 27.25 0 -1 -3 2028.88 13.93 0 1 -3 2053.50 29.75 0 -1 3 2068.73 20.50 0 -1 -4 2591.59 21.12 0 -1 4 2509.73 27.63 0 1 4 2592.68 34.77 0 -1 -4 2629.98 48.13 0 1 -4 2506.24 36.70 0 -1 -5 124.07 5.83 0 -1 5 129.73 7.45 0 -1 -5 145.19 14.64 0 1 -5 134.83 9.72 0 1 5 142.40 9.70 0 -1 6 177.27 9.64 0 -1 -6 149.07 7.16 0 -1 -6 191.90 19.63 0 1 6 181.53 12.31 0 1 -6 172.98 11.81 0 -1 7 46.89 5.56 0 -1 -7 51.30 13.61 0 1 -7 32.40 6.06 0 1 7 36.09 6.46 0 1 8 775.25 29.46 0 1 -8 817.47 29.42 0 -1 8 784.68 23.80 0 -1 9 204.38 13.02 0 -1 -9 227.72 30.87 0 1 9 191.50 15.85 0 -1 -10 60.81 11.28 0 1 10 85.63 10.90 0 1 -10 92.95 14.02 0 1 11 101.05 12.28 0 1 -11 103.82 15.34 0 -1 -11 107.82 14.69 0 -1 -11 139.38 19.23 0 -1 -12 49.06 10.34 0 1 -12 47.20 11.31 0 -1 -12 34.64 11.00 0 -1 -13 26.70 8.70 0 1 13 25.61 8.10 0 1 -13 34.54 9.95 0 -1 -13 30.36 9.55 0 -1 -14 22.43 8.93 0 -1 14 27.07 7.20 0 1 14 31.74 8.01 0 -1 -14 16.60 7.33 0 1 -14 37.29 9.98 0 -1 15 11.77 4.71 0 -1 -15 15.39 5.73 0 1 -15 -2.56 6.96 0 1 15 10.05 5.00 0 -1 -15 3.22 5.09 0 -1 16 21.61 4.43 0 1 16 28.90 6.07 0 -1 -16 17.16 5.32 0 1 -16 25.49 7.22 0 2 0 317.82 7.86 0 2 0 312.11 10.12 0 -2 0 337.14 10.78 0 2 1 9999.00 52.38 0 2 1 9909.98 45.85 0 2 -1 9915.00 36.27 0 2 -2 9024.02 36.87 0 -2 -2 8976.85 70.00 0 2 2 8906.55 56.94 0 2 3 3204.37 38.40 0 2 -3 3208.61 44.05 0 -2 -3 3131.99 47.99 0 -2 4 188.05 6.33 0 2 -4 195.54 12.22 0 2 4 167.15 10.16 0 -2 -4 154.88 12.87 0 -2 -5 1172.76 36.81 0 2 -5 1124.27 30.59 0 2 5 1240.65 29.58 0 -2 5 1163.62 18.38 0 2 -6 170.39 13.45 0 2 6 171.13 12.68 0 -2 6 188.65 8.44 0 -2 -6 182.92 18.12 0 -2 7 540.50 16.08 0 2 7 486.82 22.86 0 2 -7 520.59 24.27 0 -2 -7 556.89 34.91 0 2 8 59.44 9.45 0 2 -8 73.48 10.68 0 -2 -8 60.56 15.81 0 -2 -9 42.32 15.32 0 2 -9 51.35 9.64 0 2 9 41.68 8.31 0 -2 -10 14.61 6.34 0 -2 -10 4.91 11.70 0 -2 -10 14.73 7.63 0 2 -10 11.98 8.18 0 2 10 2.92 3.43 0 2 -11 199.94 21.46 0 -2 -11 199.63 22.48 0 -2 -11 182.49 19.25 0 2 11 197.69 17.70 0 -2 -12 61.65 13.77 0 2 -12 60.46 13.51 0 2 12 55.29 10.99 0 -2 -12 58.43 11.31 0 -2 -13 21.36 8.19 0 2 13 29.14 8.05 0 2 -13 35.79 11.17 0 -2 -13 37.19 11.47 0 -2 -14 186.61 21.61 0 2 14 203.51 18.01 0 -2 14 198.58 17.15 0 -2 -14 172.61 18.01 0 2 -14 224.09 23.57 0 -2 15 -8.32 3.60 0 2 -15 3.00 6.36 0 2 15 8.69 4.42 0 -2 -15 11.99 5.74 0 2 16 7.13 3.87 0 2 -16 3.25 4.92 0 3 0 -0.11 1.58 0 -3 0 0.95 3.06 0 3 0 2.78 2.87 0 3 -1 837.90 22.19 0 -3 -1 821.86 21.04 0 3 1 797.05 17.34 0 3 1 822.20 17.74 0 3 -1 804.69 12.97 0 3 -2 2635.88 42.59 0 3 2 2608.50 25.02 0 3 2 2621.32 35.12 0 -3 -2 2638.88 41.30 0 3 -2 2637.63 20.00 0 -3 -3 1072.27 30.40 0 3 3 1031.71 24.38 0 3 -3 1030.70 28.75 0 3 -3 996.34 14.12 0 -3 -4 683.14 27.43 0 3 -4 653.50 12.63 0 3 4 742.12 22.75 0 3 -4 716.27 25.81 0 3 5 93.86 9.16 0 3 -5 86.99 10.36 0 -3 -5 75.48 11.23 0 -3 -6 11.97 7.33 0 3 -6 20.20 6.47 0 3 6 21.01 6.05 0 3 -7 1020.61 37.51 0 -3 -7 937.49 43.17 0 3 7 996.36 34.45 0 -3 -8 176.39 22.29 0 3 8 158.11 15.41 0 3 -8 165.19 17.00 0 3 9 158.19 16.30 0 -3 -9 183.48 19.08 0 -3 -9 141.22 21.93 0 3 -9 159.83 17.58 0 3 -10 54.48 11.93 0 3 10 54.23 10.50 0 -3 -10 53.55 12.04 0 -3 -10 45.09 14.03 0 -3 -10 65.90 13.46 0 3 -10 48.01 10.65 0 3 11 34.34 9.71 0 -3 -11 51.16 14.91 0 3 -11 38.08 11.20 0 3 11 23.31 7.66 0 -3 -11 17.22 9.19 0 -3 -11 33.55 11.78 0 3 12 62.23 11.80 0 -3 -12 63.74 13.91 0 3 -12 68.79 14.55 0 -3 -12 56.85 14.21 0 3 -13 59.72 13.47 0 3 13 47.85 10.22 0 -3 -13 45.34 12.40 0 3 14 0.01 3.96 0 3 -14 5.44 6.75 0 -3 -14 -9.63 6.77 0 3 15 7.76 4.27 0 -3 -15 1.86 4.92 0 3 -15 7.33 6.96 0 3 -16 37.64 7.99 0 3 16 25.44 5.36 0 4 0 10.49 2.60 0 -4 0 12.31 4.55 0 4 0 12.94 4.12 0 4 -1 1396.90 20.32 0 -4 -1 1446.08 31.97 0 -4 1 1459.15 31.16 0 4 1 1341.29 26.66 0 4 -1 1376.09 32.64 0 4 1 1411.42 26.22 0 4 -2 1925.66 19.18 0 4 -2 1951.38 41.83 0 -4 -2 1965.35 39.13 0 4 2 1933.98 27.94 0 4 2 1929.79 33.46 0 4 3 1449.42 31.81 0 -4 -3 1461.78 37.56 0 4 -3 1496.83 39.22 0 4 4 251.24 14.64 0 4 -4 243.73 17.32 0 -4 -4 229.64 17.07 0 4 5 1955.96 43.57 0 4 -5 2014.54 51.20 0 -4 -5 1871.65 51.44 0 4 6 519.42 24.96 0 4 -6 516.77 27.96 0 -4 -6 516.32 29.14 0 4 -7 116.16 15.15 0 4 7 113.38 13.22 0 -4 -7 122.69 16.69 0 -4 -8 32.45 12.16 0 4 8 35.88 8.82 0 4 -8 27.99 9.64 0 4 -9 272.04 25.71 0 4 -9 289.35 31.45 0 4 -9 246.06 22.06 0 -4 -9 280.84 26.71 0 -4 -9 248.71 27.98 0 4 -9 272.15 25.29 0 4 9 271.88 23.88 0 -4 -9 246.08 22.85 0 4 9 263.63 22.64 0 4 -10 110.16 18.06 0 4 10 115.31 15.65 0 -4 -10 130.46 19.42 0 -4 -10 126.36 21.34 0 4 10 118.55 16.81 0 -4 -10 120.29 17.43 0 4 -10 152.61 26.56 0 4 -10 125.32 17.31 0 4 11 140.52 17.82 0 -4 -11 136.25 18.82 0 -4 -11 133.05 19.89 0 4 -11 148.63 19.62 0 -4 -12 88.81 15.14 0 4 12 111.04 15.45 0 4 -12 87.87 15.19 0 -4 -12 67.95 14.58 0 4 -13 25.00 9.92 0 4 13 31.26 8.13 0 -4 -13 20.40 9.15 0 -4 -13 3.04 5.51 0 4 -14 27.97 9.64 0 -4 -14 26.79 8.53 0 4 14 40.67 8.42 0 -4 -14 30.06 8.01 0 4 -15 11.18 5.83 0 4 15 6.71 3.85 0 -4 -15 1.94 4.37 0 4 16 3.50 2.34 0 4 -16 8.26 4.33 0 5 0 -0.28 3.44 0 -5 0 -0.87 3.81 0 5 0 0.18 1.88 0 5 1 114.39 8.63 0 5 1 102.25 8.92 0 5 -1 108.18 11.12 0 -5 -1 108.07 10.73 0 -5 1 106.43 10.20 0 5 -1 112.37 6.56 0 5 2 114.70 8.71 0 5 -2 101.71 11.40 0 5 2 105.85 9.00 0 -5 -2 103.55 11.01 0 5 3 575.04 22.00 0 -5 -3 584.64 25.93 0 5 -3 561.56 27.32 0 -5 -4 632.81 28.78 0 5 4 606.16 24.50 0 5 -4 603.43 29.83 0 -5 -5 1928.08 54.06 0 5 5 1979.59 47.67 0 5 -5 1933.03 55.65 0 5 -6 14.76 7.17 0 -5 -6 9.52 6.90 0 5 6 9.45 5.22 0 -5 -7 225.17 21.88 0 5 7 217.25 19.11 0 5 -7 214.60 21.91 0 -5 -8 97.29 14.41 0 -5 -8 91.98 15.96 0 -5 -8 88.76 15.70 0 5 -8 90.72 14.01 0 5 8 82.16 12.83 0 5 -8 55.79 13.57 0 5 -8 104.68 19.06 0 5 8 96.71 14.84 0 5 -8 83.01 14.85 0 -5 -9 469.94 36.02 0 -5 -9 519.85 37.90 0 5 -9 519.68 38.17 0 5 9 486.63 31.45 0 5 -9 479.89 41.16 0 -5 -9 561.71 35.13 0 5 9 505.30 33.98 0 5 -9 483.44 31.43 0 5 -9 496.07 36.94 0 5 10 56.57 12.69 0 -5 -10 35.94 12.18 0 5 -10 39.60 13.93 0 5 -10 68.54 14.81 0 -5 -10 52.38 12.10 0 5 -10 30.92 15.69 0 5 -10 55.67 12.11 0 -5 -11 56.80 14.31 0 5 11 51.58 11.12 0 -5 -11 51.59 12.36 0 5 -11 32.30 9.52 0 5 -11 59.64 13.03 0 -5 -12 11.51 6.93 0 5 12 2.48 5.06 0 5 -12 7.63 6.20 0 -5 -12 4.75 8.21 0 -5 -13 8.40 6.67 0 5 13 2.92 4.43 0 -5 -13 -3.57 6.15 0 5 -13 -0.25 6.91 0 -5 -14 24.25 7.02 0 5 -14 40.44 9.29 0 -5 -14 30.98 7.97 0 5 14 33.70 7.16 0 5 15 2.93 2.75 0 5 -15 5.46 4.45 0 -5 -15 -1.89 4.25 0 -6 0 751.57 28.57 0 6 0 704.44 27.68 0 -6 1 41.56 7.37 0 6 -1 43.61 8.22 0 6 1 41.06 6.07 0 6 1 45.28 7.47 0 -6 -1 49.87 8.42 0 -6 2 116.41 11.76 0 6 -2 107.41 13.31 0 6 2 110.20 10.27 0 -6 -2 118.27 13.13 0 6 3 8.20 4.10 0 -6 -3 -0.32 4.88 0 6 -3 5.23 5.56 0 -6 3 5.10 4.44 0 6 -4 30.21 9.29 0 -6 -4 34.84 9.41 0 6 4 21.41 5.93 0 -6 -5 67.96 12.02 0 6 -5 69.68 13.12 0 6 5 50.44 9.45 0 6 6 346.57 23.79 0 -6 -6 334.16 25.77 0 6 -6 393.00 30.25 0 6 -7 149.87 21.71 0 -6 -7 161.31 19.10 0 6 7 135.65 18.33 0 -6 -7 135.61 16.46 0 6 7 157.02 16.84 0 6 7 142.20 16.93 0 6 -7 162.72 20.99 0 6 -7 175.90 23.29 0 -6 -7 161.67 20.70 0 6 8 41.23 9.23 0 -6 -8 42.58 13.74 0 -6 -8 38.33 10.66 0 6 -8 60.78 13.95 0 6 8 47.71 12.13 0 -6 -8 47.12 11.81 0 6 8 35.39 9.38 0 6 -8 33.51 12.05 0 6 -8 74.16 16.68 0 -6 -9 307.21 29.46 0 -6 -9 308.04 27.28 0 -6 -9 326.27 32.13 0 6 -9 310.35 25.52 0 6 9 315.54 26.50 0 6 -9 332.47 34.45 0 6 9 320.52 27.93 0 6 9 297.30 23.29 0 6 -9 356.51 33.15 0 6 -9 342.53 33.53 0 6 -10 57.10 16.94 0 6 -10 46.29 10.81 0 -6 -10 53.86 14.29 0 -6 -10 44.46 11.95 0 6 -10 56.80 15.22 0 6 10 69.50 13.30 0 -6 -11 53.34 13.29 0 6 11 39.88 9.84 0 -6 -11 40.07 10.64 0 6 -11 31.78 8.95 0 -6 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204.42 15.35 8 3 -3 412.16 31.39 -8 -3 3 476.81 29.49 -8 3 3 522.47 30.72 8 -3 -3 430.29 35.41 8 3 -3 431.10 34.51 8 3 -3 475.03 40.04 -8 3 3 454.53 26.20 -8 -3 3 458.49 22.98 -8 3 2 11.21 5.83 -8 -3 2 12.63 4.54 8 3 -2 12.53 7.37 8 3 -2 17.33 9.61 -8 -3 2 13.88 7.02 -8 3 2 20.03 6.47 8 3 -2 16.48 8.56 8 3 -1 75.33 12.64 8 3 -1 87.09 15.80 -8 -3 1 91.32 13.32 -8 3 1 110.10 15.74 -8 -3 1 105.56 13.72 -8 3 1 95.13 12.43 8 3 -1 86.94 14.65 -8 -3 1 94.69 10.83 8 3 0 69.15 12.63 8 3 0 73.52 11.69 8 3 0 79.20 14.95 -8 -3 0 62.95 11.41 -8 3 0 76.26 13.45 -8 -3 0 87.72 12.62 -8 3 0 76.69 10.89 -8 -3 0 81.93 10.44 -8 3 -1 22.47 6.46 -8 -3 -1 13.71 5.16 8 3 1 25.40 8.08 8 3 1 17.24 5.55 -8 -3 -1 16.92 7.28 -8 3 -1 21.67 8.29 -8 -3 -1 24.22 7.65 -8 3 -1 7.54 5.67 -8 -3 -2 141.96 14.75 8 3 2 111.16 15.14 -8 -3 -2 135.54 16.46 -8 3 -2 126.89 16.18 -8 -3 -2 119.89 14.81 -8 3 -2 112.08 13.11 8 3 2 127.64 16.87 -8 3 -2 135.09 14.00 8 3 3 350.70 27.23 -8 -3 -3 347.80 23.89 8 3 3 319.39 25.53 -8 -3 -3 336.52 26.11 -8 3 -3 324.03 24.16 -8 -3 -3 341.55 24.29 -8 3 -3 304.32 21.98 -8 3 -3 334.20 22.05 8 3 4 46.38 10.30 -8 -3 -4 43.03 10.30 -8 3 -4 56.63 9.67 -8 3 -4 63.94 11.45 -8 -3 -4 47.14 10.01 -8 3 -5 14.26 6.56 8 3 5 16.47 7.57 -8 -3 -5 11.33 6.42 -8 -3 -5 12.11 5.54 8 3 6 94.62 14.71 -8 -3 -6 91.51 13.38 -8 -3 -6 88.98 12.42 -8 3 -6 93.46 13.46 8 3 7 94.98 13.66 -8 -3 -7 83.44 12.34 -8 -3 -7 76.41 11.52 -8 3 -7 94.38 13.01 -8 3 -8 49.42 9.70 8 3 8 38.99 9.34 -8 -3 -8 43.82 8.79 -8 3 -9 16.66 6.41 8 3 9 17.47 6.10 -8 -3 -9 25.67 6.58 -8 3 -10 5.95 3.70 -8 -3 -10 0.37 3.24 -8 3 -11 5.60 3.38 8 -4 -15 65.65 9.01 8 4 -15 71.00 10.17 8 -4 -14 50.52 9.44 -8 4 14 70.90 7.41 -8 -4 14 69.48 7.38 8 -4 -14 52.55 10.02 8 -4 -13 8.80 6.36 -8 4 13 7.42 3.42 8 4 -13 10.24 6.29 -8 -4 13 12.41 4.33 8 -4 -12 37.77 9.99 -8 4 12 35.93 7.25 -8 -4 12 36.09 7.90 8 4 -12 41.77 12.70 8 -4 -11 36.89 10.22 -8 4 11 44.19 8.26 -8 -4 11 44.19 9.11 8 4 -11 45.43 14.54 8 -4 -10 13.68 6.84 -8 4 10 8.64 5.04 -8 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40.55 22.09 -8 -6 5 68.12 10.72 8 -6 -5 61.82 11.89 -8 6 5 64.60 10.28 -8 6 5 59.13 9.99 8 6 -4 128.15 23.59 8 6 -4 113.02 19.58 8 6 -4 118.51 35.83 -8 -6 4 104.59 14.02 -8 6 4 139.48 16.24 8 6 -3 78.47 16.90 8 6 -3 80.61 15.84 8 6 -3 88.36 36.16 -8 -6 3 81.79 12.42 -8 6 3 79.88 13.87 8 6 -2 154.30 22.21 8 6 -2 162.09 20.33 8 6 -2 232.73 60.72 -8 -6 2 151.91 17.24 -8 6 2 172.93 21.96 -8 -6 1 269.20 22.93 8 6 -1 219.09 23.38 8 6 -1 223.43 25.31 8 6 0 49.49 12.34 8 6 0 58.96 12.24 -8 -6 0 60.68 11.34 -8 6 0 37.07 13.30 8 6 1 172.96 19.90 -8 -6 -1 186.94 20.02 8 6 1 163.04 19.85 8 6 2 240.57 23.13 -8 -6 -2 232.69 22.40 8 6 2 241.17 23.33 8 6 3 26.46 8.16 8 6 3 35.77 10.24 -8 -6 -3 30.19 9.82 -8 6 -3 23.97 9.64 8 6 4 147.57 17.64 -8 -6 -4 160.00 17.88 -8 6 -4 156.77 19.38 8 6 4 146.93 18.62 8 6 5 3.12 5.21 8 6 5 9.06 5.80 -8 -6 -5 8.91 5.56 -8 6 -5 3.03 4.40 8 6 6 3.61 4.43 8 6 6 6.59 5.72 -8 -6 -6 3.38 4.95 -8 6 -6 9.87 4.63 8 6 7 13.85 5.79 8 6 7 10.85 5.98 -8 -6 -7 18.86 6.06 8 6 8 79.08 10.99 -8 -6 -8 76.20 9.77 8 6 9 9.93 4.24 -8 -6 -9 2.89 2.19 8 7 -12 13.55 4.76 8 -7 -12 14.84 4.41 8 -7 -12 3.90 5.08 -8 7 12 13.64 3.64 -8 -7 12 21.35 4.24 8 -7 -11 33.48 6.74 -8 7 11 20.87 4.99 -8 -7 11 31.05 5.83 8 7 -10 8.60 9.02 8 -7 -10 2.43 3.78 -8 7 10 0.56 2.79 8 -7 -10 1.15 4.77 -8 -7 10 -0.29 2.77 8 7 -9 48.18 15.41 8 -7 -9 66.74 10.17 -8 7 9 46.85 7.70 8 7 -8 6.33 12.52 8 -7 -8 12.78 5.97 -8 7 8 25.12 6.01 -8 7 7 17.11 5.27 8 7 -7 -2.02 14.39 8 7 -6 3.70 13.31 -8 7 6 14.83 4.12 -8 7 6 8.26 4.19 8 7 -5 13.80 18.25 -8 7 5 3.43 3.71 -8 7 5 11.51 4.80 8 7 -4 29.02 24.05 -8 -7 4 32.30 7.48 -8 7 4 36.59 8.48 8 7 -3 333.10 53.62 8 7 -3 323.64 30.70 -8 -7 3 301.56 22.23 -8 7 3 410.25 28.74 8 7 -2 23.28 9.45 8 7 -2 23.05 23.87 -8 -7 2 13.74 6.27 -8 7 2 14.21 7.28 8 7 -1 230.12 24.05 8 7 -1 209.79 44.91 -8 -7 1 228.55 20.98 -8 7 1 211.55 25.10 8 7 0 243.70 24.15 8 7 0 200.32 40.80 -8 -7 0 262.21 22.44 8 7 1 -5.46 5.61 -8 -7 -1 1.87 3.60 -8 7 -1 -7.21 6.63 8 7 2 -3.69 5.51 8 7 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9.70 -10 -3 8 58.18 9.43 10 3 -7 111.09 22.82 10 3 -7 85.16 19.88 -10 -3 7 113.43 14.90 10 -3 -7 125.72 18.79 10 3 -7 131.30 20.62 -10 3 7 115.96 12.94 -10 3 7 93.68 10.78 -10 -3 7 93.23 11.70 10 3 -6 16.17 13.64 10 3 -6 8.39 15.29 -10 -3 6 11.88 6.96 10 -3 -6 11.14 7.84 -10 3 6 13.48 5.21 -10 -3 6 8.19 4.88 10 3 -5 54.15 16.61 -10 -3 5 73.66 13.23 10 -3 -5 64.78 13.79 -10 3 5 66.69 10.25 10 3 -4 121.30 22.27 -10 -3 4 141.46 17.61 -10 3 4 126.64 14.21 -10 -3 3 159.14 18.28 -10 3 3 166.88 16.61 10 3 -3 190.52 26.43 10 3 -2 255.76 25.58 -10 -3 2 212.73 20.85 -10 3 2 237.31 19.52 10 3 -2 240.84 28.28 10 3 -1 43.31 12.28 10 3 -1 33.79 10.30 -10 -3 1 38.98 10.57 -10 3 1 34.96 7.58 10 3 0 85.07 14.07 10 3 0 84.80 16.51 -10 -3 0 83.64 13.58 -10 3 0 83.43 11.85 -10 -3 0 72.52 12.55 10 3 1 111.02 15.39 10 3 1 101.97 17.15 -10 -3 -1 104.47 15.19 -10 3 -1 89.61 11.93 -10 -3 -1 109.28 15.24 -10 3 -1 105.05 12.92 10 3 2 34.20 7.96 10 3 2 21.26 9.03 -10 -3 -2 33.05 9.15 -10 3 -2 13.66 5.12 -10 -3 -2 28.45 7.99 -10 3 -2 26.90 7.44 10 3 3 80.79 12.60 10 3 3 76.14 14.50 -10 -3 -3 86.97 12.93 -10 3 -3 61.18 9.12 -10 -3 -3 85.37 12.45 -10 3 -3 67.89 10.42 10 3 4 18.29 8.87 -10 -3 -4 29.96 7.69 -10 3 -4 27.47 5.99 -10 -3 -4 26.46 7.34 -10 3 -4 24.60 6.75 10 3 5 29.20 9.06 -10 -3 -5 34.31 7.90 -10 -3 -5 43.38 8.55 -10 3 -5 29.34 6.86 10 3 6 15.38 7.25 -10 -3 -6 -4.07 3.88 -10 -3 -6 14.21 5.58 -10 3 -6 12.01 4.92 10 3 7 27.64 8.10 -10 3 -7 35.42 6.56 10 3 8 9.29 4.76 -10 -3 -8 6.62 3.35 -10 3 -8 6.67 3.12 10 3 9 9.89 3.72 10 -4 -13 9.79 4.61 -10 -4 13 3.24 2.03 -10 4 13 0.23 1.74 10 4 -13 12.05 4.69 -10 -4 13 4.51 2.18 10 -4 -12 21.91 6.59 -10 4 12 18.28 4.02 -10 -4 12 17.39 4.36 10 4 -12 3.91 5.70 10 -4 -11 5.61 5.57 -10 4 11 7.04 3.39 -10 -4 11 5.01 3.58 10 4 -11 -2.36 6.18 10 -4 -10 9.53 6.49 -10 4 10 16.54 5.01 -10 -4 10 15.16 4.84 10 4 -10 10.80 8.23 10 4 -9 1.07 7.71 10 -4 -9 13.25 7.22 -10 4 9 3.43 3.18 -10 4 9 9.17 4.00 -10 -4 9 2.48 3.73 10 4 -8 43.79 15.23 10 4 -8 37.00 15.21 10 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9.93 10 4 3 14.67 6.05 10 4 3 14.72 7.42 -10 -4 -3 25.10 7.57 -10 4 -3 14.96 5.02 -10 -4 -3 14.39 5.94 10 4 4 110.13 14.60 -10 -4 -4 118.26 13.83 -10 4 -4 103.46 10.85 10 4 4 113.44 16.09 -10 -4 -4 141.46 14.06 10 4 5 0.25 3.81 10 4 5 6.43 5.40 -10 -4 -5 10.95 5.17 -10 -4 -5 9.12 4.67 10 4 6 27.96 7.72 -10 -4 -6 17.24 4.97 -10 -4 -6 24.55 5.79 10 4 7 13.74 5.18 -10 -4 -7 5.66 3.59 10 4 8 5.57 2.94 10 -5 -12 7.94 4.47 -10 5 12 12.08 3.24 10 5 -12 0.86 3.73 -10 -5 12 13.61 3.30 10 -5 -11 80.90 10.91 -10 5 11 73.53 7.91 -10 -5 11 73.80 8.10 10 5 -11 62.66 11.77 10 -5 -10 52.38 9.56 -10 5 10 54.04 7.37 -10 -5 10 43.21 7.33 10 5 -10 49.06 12.78 10 -5 -9 6.98 5.21 -10 5 9 4.64 3.67 -10 -5 9 3.31 3.27 10 5 -9 8.30 6.92 10 5 -8 35.10 13.32 10 5 -8 38.80 13.85 10 -5 -8 30.21 8.67 -10 5 8 38.76 6.49 -10 5 8 30.55 6.10 -10 -5 8 32.22 6.81 10 5 -7 73.00 16.10 10 5 -7 54.85 18.07 10 -5 -7 67.10 12.38 -10 5 7 56.36 8.42 -10 5 7 45.38 7.35 -10 -5 7 48.74 8.49 10 5 -6 53.98 14.60 10 5 -6 45.73 15.06 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4.68 -10 -5 -5 4.89 4.35 -10 5 -5 10.96 3.50 10 5 6 77.48 9.55 10 5 6 66.80 10.50 -10 -5 -6 92.15 9.43 10 5 7 0.88 2.07 10 -6 -11 10.39 4.56 -10 6 11 12.20 3.22 10 -6 -11 8.54 4.73 -10 -6 11 16.72 3.77 10 -6 -10 7.48 4.06 -10 6 10 11.76 3.58 -10 -6 10 8.82 3.58 10 6 -10 0.88 4.39 10 6 -9 10.81 6.67 10 -6 -9 -0.90 4.24 -10 6 9 -0.23 2.29 -10 -6 9 0.18 2.93 10 6 -9 9.57 4.76 10 6 -8 1.60 11.12 10 -6 -8 14.17 5.53 -10 6 8 10.06 3.48 -10 -6 8 -0.12 3.68 10 6 -8 10.81 6.74 10 6 -7 11.93 7.27 10 6 -7 -0.47 9.84 10 -6 -7 10.30 5.20 -10 6 7 14.14 4.24 -10 -6 7 6.69 4.23 10 6 -6 15.01 8.63 10 6 -6 11.03 10.39 -10 -6 6 21.97 6.43 10 -6 -6 28.28 6.94 -10 6 6 23.26 5.52 -10 -6 6 11.17 4.43 10 6 -5 20.83 8.85 10 6 -5 15.67 11.36 -10 -6 5 26.07 6.89 10 -6 -5 36.57 7.85 -10 6 5 24.56 5.88 -10 -6 5 23.93 5.60 10 6 -4 5.95 5.64 10 6 -4 7.34 9.25 -10 -6 4 6.08 5.22 -10 6 4 2.50 3.43 10 6 -3 35.15 10.56 10 6 -3 59.06 17.25 -10 -6 3 56.24 9.99 -10 6 3 65.81 10.09 10 6 -2 187.20 31.43 10 6 -2 225.04 22.76 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-4 5 8.78 4.57 12 -4 -5 0.73 6.93 -12 4 5 14.73 4.46 -12 -4 5 5.44 2.81 12 4 -4 6.47 6.28 12 4 -4 8.56 9.54 -12 -4 4 9.23 4.78 12 -4 -4 12.70 7.98 12 4 -4 22.87 7.25 -12 4 4 10.95 4.50 -12 -4 4 11.85 3.57 12 4 -3 -1.18 5.22 12 4 -3 -1.28 10.85 -12 -4 3 1.88 4.31 12 -4 -3 1.35 6.87 -12 4 3 4.88 3.27 12 4 -2 -1.65 5.30 12 4 -2 -6.68 12.40 -12 -4 2 2.83 4.00 12 -4 -2 0.20 3.24 -12 4 2 1.32 2.63 12 4 -1 4.81 4.87 -12 -4 1 5.32 4.43 12 -4 -1 9.77 5.25 -12 4 1 2.58 2.71 12 4 0 2.10 5.25 -12 -4 0 8.54 5.05 12 -4 0 9.56 4.39 -12 4 0 8.17 3.57 12 4 1 25.27 8.17 -12 -4 -1 21.45 5.86 -12 4 -1 20.95 4.89 12 4 2 12.49 6.40 -12 -4 -2 17.03 4.75 -12 4 -2 14.60 3.41 12 4 3 12.30 5.44 -12 -4 -3 16.13 4.08 12 4 4 -1.88 3.55 -12 -5 9 3.07 1.75 12 -5 -8 15.22 5.35 -12 -5 8 11.85 3.23 12 5 -8 19.72 5.88 12 5 -7 -14.17 6.27 12 5 -7 -18.06 7.56 12 -5 -7 4.60 4.24 -12 5 7 2.71 2.27 -12 -5 7 2.31 2.36 12 5 -6 33.63 8.49 12 5 -6 31.96 10.24 12 -5 -6 24.51 7.54 -12 5 6 51.19 6.82 -12 -5 6 28.60 4.62 12 5 -5 3.48 5.41 12 5 -5 5.88 8.39 -12 5 5 1.77 2.99 -12 -5 5 4.59 2.36 12 5 -4 9.74 6.30 12 5 -4 5.85 7.92 -12 -5 4 19.15 5.69 12 -5 -4 2.83 4.94 -12 5 4 18.85 4.85 12 5 -3 5.08 5.47 12 5 -3 3.74 7.64 -12 -5 3 3.15 4.09 -12 5 3 8.98 4.00 12 5 -2 57.06 10.87 12 5 -2 56.86 15.39 -12 -5 2 81.10 9.99 -12 5 2 88.17 9.34 12 5 -1 -1.75 4.66 12 5 -1 -4.74 8.31 -12 -5 1 -2.53 3.99 -12 5 1 2.59 2.69 12 5 0 13.27 5.01 12 5 0 8.32 8.55 -12 -5 0 10.52 4.69 -12 5 0 18.84 4.48 12 5 1 -1.23 4.09 12 5 1 -1.95 7.72 -12 -5 -1 5.65 3.27 -12 5 -1 2.46 2.19 12 5 2 1.56 2.69 -12 -5 -2 4.73 2.84 -12 5 -2 8.07 2.68 -12 -5 -3 2.07 1.36 12 6 -6 33.92 8.05 -12 6 6 23.02 3.93 12 6 -5 34.74 7.20 12 6 -5 44.46 9.84 -12 6 5 53.11 6.43 12 6 -4 5.39 4.66 12 6 -4 6.72 7.03 -12 -6 4 6.91 3.28 -12 6 4 11.11 3.56 12 6 -3 15.85 5.44 12 6 -3 22.67 8.56 -12 -6 3 4.83 3.08 -12 6 3 8.35 3.38 12 6 -2 9.26 4.47 12 6 -2 -2.68 7.22 -12 -6 2 5.45 3.35 -12 6 2 4.46 2.81 12 6 -1 2.88 3.45 12 6 -1 4.24 6.82 -12 -6 1 5.87 3.07 -12 6 1 -2.14 2.40 -12 -6 0 -0.14 2.80 -12 6 0 1.96 1.91 12 6 1 6.58 5.21 -12 -6 -1 11.53 3.51 -12 6 -1 19.31 3.73 12 7 -4 14.65 5.60 12 7 -3 -1.18 5.41 -12 7 3 11.40 2.86 12 7 -2 15.16 4.82 -12 7 2 6.71 2.41 13 0 -9 1.38 4.01 -13 0 9 4.34 2.18 13 0 -9 6.82 3.60 13 0 -8 70.26 10.69 -13 0 8 60.99 6.76 13 0 -8 43.04 8.72 13 0 -7 0.74 4.67 13 0 -7 0.46 5.31 -13 0 7 5.82 3.02 13 0 -6 2.52 5.72 13 0 -6 7.23 5.23 -13 0 6 0.13 2.52 13 0 -5 7.59 5.18 13 0 -5 -3.79 5.96 -13 0 5 2.44 2.55 13 0 -4 42.68 9.33 13 0 -4 30.50 9.47 -13 0 4 29.91 5.66 13 0 -3 10.33 5.87 -13 0 3 10.18 3.42 13 0 -2 -0.37 4.14 -13 0 2 -3.65 2.53 13 0 -1 -0.66 4.67 -13 0 1 8.70 3.00 13 0 0 -0.29 6.03 13 0 1 -1.08 3.89 13 0 2 46.53 9.78 13 -1 -9 38.47 8.10 -13 -1 9 39.75 4.91 -13 1 9 28.32 4.43 13 1 -9 21.71 6.10 13 -1 -8 23.41 7.94 13 1 -8 22.75 6.22 -13 1 8 29.79 4.96 -13 -1 8 26.87 4.64 13 1 -8 21.88 6.59 13 1 -7 23.24 7.45 13 -1 -7 29.13 8.94 13 1 -7 22.82 6.76 -13 1 7 19.10 4.57 -13 -1 7 19.16 4.30 13 -1 -7 12.34 5.63 13 -1 -6 11.05 6.27 13 1 -6 24.88 8.25 13 -1 -6 31.94 9.04 13 1 -6 25.25 7.27 -13 1 6 23.42 5.11 -13 -1 6 27.61 5.19 13 -1 -5 8.06 5.01 13 1 -5 13.66 7.64 13 -1 -5 8.61 6.56 13 1 -5 10.80 6.41 -13 1 5 15.30 4.38 -13 -1 5 7.91 3.40 13 -1 -4 6.85 6.51 13 1 -4 12.38 6.81 13 1 -4 12.34 10.53 13 -1 -4 24.78 8.47 13 1 -4 16.99 7.40 -13 1 4 21.33 4.74 -13 -1 4 16.95 4.13 13 -1 -3 42.88 9.72 13 1 -3 25.63 8.42 13 -1 -3 52.26 11.51 -13 -1 3 44.87 5.87 -13 1 3 32.15 5.78 13 -1 -2 12.02 6.44 13 1 -2 9.08 6.31 -13 1 2 9.54 3.54 -13 -1 2 8.49 3.02 13 -1 -1 3.64 4.46 13 1 -1 1.14 5.06 -13 1 1 -0.16 1.85 13 -1 0 22.66 7.39 13 1 0 5.82 5.55 13 -1 1 15.29 3.87 13 1 1 15.33 6.70 13 1 2 2.28 4.55 13 1 3 2.52 4.54 13 -2 -9 33.81 7.81 -13 -2 9 36.21 4.51 13 2 -9 24.27 5.74 13 -2 -8 34.48 8.71 -13 2 8 34.99 5.09 -13 -2 8 33.24 4.78 13 2 -8 27.79 7.41 13 2 -7 26.73 7.60 13 -2 -7 33.98 9.26 13 2 -7 21.04 5.91 -13 2 7 23.90 4.86 -13 -2 7 17.02 3.88 13 2 -6 19.30 7.71 13 -2 -6 11.48 6.84 13 2 -6 11.39 5.27 -13 2 6 17.84 4.69 -13 -2 6 15.22 3.86 13 2 -5 -1.67 5.86 13 2 -5 4.98 4.48 13 -2 -5 10.53 7.59 13 2 -5 7.94 5.58 -13 2 5 13.01 4.20 -13 -2 5 10.14 3.02 13 2 -4 3.96 5.05 13 2 -4 -8.92 7.96 13 -2 -4 7.68 5.49 13 2 -4 -0.90 4.81 -13 2 4 1.24 2.71 -13 -2 4 4.52 2.53 13 2 -3 26.25 8.67 13 2 -3 27.07 11.16 13 -2 -3 21.17 8.64 -13 2 3 28.42 5.44 -13 -2 3 14.69 3.61 13 2 -2 27.33 8.70 -13 2 2 44.40 6.33 13 2 -1 17.32 6.79 -13 2 1 14.51 3.95 13 2 0 3.35 5.75 -13 2 0 15.80 3.51 13 2 1 59.42 10.67 13 2 2 1.21 3.90 13 2 3 6.11 4.19 13 -3 -8 68.47 10.34 -13 3 8 80.68 6.64 -13 -3 8 67.19 5.97 13 3 -8 66.08 9.52 13 3 -7 24.75 7.20 13 -3 -7 32.95 8.51 -13 3 7 34.92 5.25 -13 -3 7 31.25 4.46 13 3 -6 11.80 5.81 13 -3 -6 21.61 7.91 -13 3 6 17.41 4.07 -13 -3 6 11.28 3.18 13 3 -5 3.30 4.98 13 3 -5 -5.14 5.71 13 -3 -5 -1.10 5.70 13 3 -5 7.15 3.65 -13 3 5 1.10 2.64 -13 -3 5 3.15 1.92 13 3 -4 32.15 8.39 13 3 -4 24.80 8.49 13 -3 -4 28.27 8.76 13 3 -4 29.30 6.71 -13 3 4 34.17 5.93 -13 -3 4 29.65 4.22 13 3 -3 19.05 6.53 13 3 -3 7.13 8.09 13 -3 -3 14.93 7.42 13 3 -3 7.79 5.20 -13 3 3 12.51 3.75 13 3 -2 12.58 6.33 13 3 -2 20.78 8.69 -13 -3 2 10.65 4.25 13 -3 -2 11.40 6.19 -13 3 2 9.88 3.62 13 3 -1 12.58 5.38 13 3 -1 8.94 9.80 -13 -3 1 19.47 4.84 13 -3 -1 31.24 9.24 -13 3 1 23.61 4.38 13 3 0 1.64 3.91 -13 -3 0 0.58 2.47 13 -3 0 5.68 8.23 -13 3 0 -0.48 2.09 13 3 1 21.30 6.21 -13 -3 -1 30.43 4.71 13 3 2 1.07 2.62 13 3 2 1.08 7.06 -13 4 7 73.95 6.49 13 4 -7 55.49 8.45 13 4 -6 27.81 6.63 13 -4 -6 28.29 7.33 -13 4 6 38.85 5.25 13 4 -5 5.20 4.09 13 -4 -5 7.10 4.51 -13 4 5 5.38 2.68 13 4 -4 4.46 3.86 13 4 -4 15.56 7.17 13 -4 -4 6.10 6.08 -13 4 4 18.23 4.43 13 4 -3 4.77 3.60 13 4 -3 0.99 4.33 -13 4 3 -1.77 1.98 13 4 -2 6.77 3.73 13 4 -2 3.30 5.84 -13 -4 2 1.51 2.74 -13 4 2 -0.01 2.03 13 4 -1 40.38 8.01 13 4 -1 35.31 10.20 -13 -4 1 55.62 7.24 -13 4 1 53.73 6.09 13 4 0 8.69 4.53 13 4 0 5.67 5.42 -13 -4 0 14.05 3.56 -13 4 0 11.98 2.85 13 4 1 -10.96 4.16 13 4 1 9.92 5.23 -13 5 5 30.84 4.43 -13 5 4 16.27 3.25 13 5 -3 22.10 6.62 -13 5 3 22.89 4.07 13 5 -2 8.76 5.26 -13 5 2 36.24 4.66 13 5 -1 6.49 4.64 -13 -5 1 12.33 3.07 14 0 -5 -2.73 4.40 -14 0 5 9.24 2.39 14 0 -4 1.00 3.33 14 0 -3 0.32 3.72 14 0 -2 9.10 4.47 14 0 -1 11.56 4.37 14 -1 -5 10.81 4.72 14 1 -5 13.69 4.76 -14 1 5 9.13 2.49 14 -1 -4 25.57 6.05 14 1 -4 21.30 5.65 -14 1 4 18.24 3.13 14 1 -3 6.19 3.58 14 -1 -3 5.12 4.62 14 1 -3 -1.47 4.54 14 -1 -2 12.43 4.85 14 1 -2 16.31 5.48 14 1 -1 11.76 4.13 0 0 0 0.00 0.00 TITL mfo870 in P2(1)/m REM P2(1)/m (#11 in standard setting) CELL 1.54184 11.308143 10.667452 13.917896 90.0000 101.4256 90.0000 ZERR 7.00 0.000267 0.000312 0.000365 0.0000 0.0026 0.0000 LATT 1 SYMM -x, y+1/2,-z SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 45752