data_dm_skp_3_145 _audit_creation_date 2022-01-09 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _shelx_SHELXL_version_number '2014/7' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '0.4(C29 H27 F N2 O3)' _chemical_formula_sum 'C11.60 H10.80 F0.40 N0.80 O1.20' _chemical_formula_weight 188.21 _chemical_melting_point ? 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' 'F' 'F' 0.0171 0.0103 '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' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.1271(4) _cell_length_b 24.7374(15) _cell_length_c 13.8207(9) _cell_angle_alpha 90 _cell_angle_beta 101.066(6) _cell_angle_gamma 90 _cell_volume 2391.4(3) _cell_formula_units_Z 10 _cell_measurement_reflns_used 2057 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 20.1960 _cell_measurement_theta_min 1.7140 _shelx_estimated_absorpt_T_max 0.996 _shelx_estimated_absorpt_T_min 0.992 _exptl_absorpt_coefficient_mu 0.090 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.28466 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 992 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.058 _exptl_crystal_size_min 0.045 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1519 _diffrn_reflns_av_unetI/netI 0.1490 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.820 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 44838 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.820 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.937 _diffrn_reflns_theta_min 1.646 _diffrn_ambient_temperature 150.0 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.820 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \f -59.03 170.97 1.00 5.00 18.30 -7.35 -59.25 -- 230 2 \w -98.32 17.68 1.00 5.00 -- -7.35 -59.25 -51.92 116 3 \w -98.32 17.68 1.00 5.00 -- -7.35 -59.25 92.08 116 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0082958000 _diffrn_orient_matrix_UB_12 -0.0244874000 _diffrn_orient_matrix_UB_13 -0.0254928000 _diffrn_orient_matrix_UB_21 -0.0215031000 _diffrn_orient_matrix_UB_22 -0.0148355000 _diffrn_orient_matrix_UB_23 0.0404183000 _diffrn_orient_matrix_UB_31 -0.0988074000 _diffrn_orient_matrix_UB_32 0.0011925000 _diffrn_orient_matrix_UB_33 -0.0212575000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3503 _reflns_number_total 7361 _reflns_odcompleteness_completeness 82.10 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 32.86 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.396 _refine_diff_density_min -0.310 _refine_diff_density_rms 0.060 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 320 _refine_ls_number_reflns 7361 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1946 _refine_ls_R_factor_gt 0.0741 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.1348P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1405 _refine_ls_wR_factor_ref 0.1790 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C008(H008), C00D(H00D) 2.b Aromatic/amide H refined with riding coordinates: C00E(H00E), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00V(H00V), C00W(H00W) 2.c Idealised Me refined as rotating group: C00U(H00A,H00B,H00C), C00X(H00F,H00G,H00J), C00Y(H00R,H00T,H00U), C00Z(H00X, H00Y,H) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 F001 F 1.0668(2) 0.72314(6) 0.38676(12) 0.0529(4) Uani 1 1 d . . . . . N002 N -0.0400(2) 0.39690(7) 0.22437(13) 0.0247(4) Uani 1 1 d . . . . . O003 O -0.2040(2) 0.47261(7) 0.17011(14) 0.0486(5) Uani 1 1 d . . . . . O004 O 1.0325(3) 0.71774(8) 0.05305(15) 0.0606(6) Uani 1 1 d . . . . . O005 O 0.8387(3) 0.77676(8) 0.09364(16) 0.0670(6) Uani 1 1 d . . . . . N006 N 0.8852(3) 0.72992(9) 0.08046(15) 0.0440(6) Uani 1 1 d . . . . . C007 C 0.4059(3) 0.55944(8) 0.17142(16) 0.0255(5) Uani 1 1 d . . . . . C008 C 0.1434(3) 0.36811(9) 0.25563(15) 0.0266(5) Uani 1 1 d . . . . . H008 H 0.2482 0.3939 0.2488 0.032 Uiso 1 1 calc R U . . . C009 C 0.2182(3) 0.51126(8) 0.27691(16) 0.0256(5) Uani 1 1 d . . . . . C00A C 0.3622(3) 0.55057(8) 0.26830(15) 0.0242(5) Uani 1 1 d . . . . . C00B C 0.4537(3) 0.57786(9) 0.35690(15) 0.0256(5) Uani 1 1 d . . . . . C00C C 0.5282(3) 0.60449(8) 0.14593(15) 0.0255(5) Uani 1 1 d . . . . . C00D C -0.2191(3) 0.36699(9) 0.22757(16) 0.0281(5) Uani 1 1 d . . . . . H00D H -0.1807 0.3294 0.2497 0.034 Uiso 1 1 calc R U . . . C00E C 0.1643(3) 0.50234(9) 0.36903(17) 0.0287(5) Uani 1 1 d . . . . . H00E H 0.0663 0.4770 0.3735 0.034 Uiso 1 1 calc R U . . . C00F C 0.6155(3) 0.61645(9) 0.36338(15) 0.0255(5) Uani 1 1 d . . . . . C00G C 0.1289(3) 0.48114(8) 0.19257(17) 0.0280(5) Uani 1 1 d . . . . . C00H C 0.3247(3) 0.52672(9) 0.09478(16) 0.0299(5) Uani 1 1 d . . . . . H00H H 0.3627 0.5306 0.0329 0.036 Uiso 1 1 calc R U . . . C00I C 0.1867(3) 0.48746(9) 0.10489(17) 0.0312(5) Uani 1 1 d . . . . . H00I H 0.1337 0.4653 0.0503 0.037 Uiso 1 1 calc R U . . . C00J C -0.0499(3) 0.44883(9) 0.19570(17) 0.0299(5) Uani 1 1 d . . . . . C00K C 0.7900(3) 0.60008(9) 0.34133(16) 0.0303(5) Uani 1 1 d . . . . . H00K H 0.8047 0.5640 0.3205 0.036 Uiso 1 1 calc R U . . . C00L C 0.3941(3) 0.56694(9) 0.44460(17) 0.0323(5) Uani 1 1 d . . . . . H00L H 0.4532 0.5857 0.5025 0.039 Uiso 1 1 calc R U . . . C00M C 0.5908(3) 0.69967(9) 0.13137(16) 0.0342(6) Uani 1 1 d . . . . . H00M H 0.5559 0.7364 0.1376 0.041 Uiso 1 1 calc R U . . . C00N C 0.5997(3) 0.66900(9) 0.39748(15) 0.0299(5) Uani 1 1 d . . . . . H00N H 0.4836 0.6802 0.4154 0.036 Uiso 1 1 calc R U . . . C00O C 0.7515(3) 0.70533(9) 0.40571(16) 0.0329(5) Uani 1 1 d . . . . . H00O H 0.7402 0.7413 0.4280 0.039 Uiso 1 1 calc R U . . . C00P C 0.2502(3) 0.52940(9) 0.45126(17) 0.0329(5) Uani 1 1 d . . . . . H00P H 0.2130 0.5229 0.5126 0.039 Uiso 1 1 calc R U . . . C00Q C 0.4769(3) 0.65828(9) 0.15478(16) 0.0299(5) Uani 1 1 d . . . . . H00Q H 0.3623 0.6667 0.1772 0.036 Uiso 1 1 calc R U . . . C00R C 0.7565(3) 0.68654(9) 0.09866(16) 0.0323(5) Uani 1 1 d . . . . . C00S C 0.6916(3) 0.59269(9) 0.10805(16) 0.0313(5) Uani 1 1 d . . . . . H00S H 0.7233 0.5561 0.0977 0.038 Uiso 1 1 calc R U . . . C00T C 0.9180(3) 0.68732(10) 0.38036(17) 0.0345(6) Uani 1 1 d . . . . . C00U C 0.1733(3) 0.35113(10) 0.36351(16) 0.0348(6) Uani 1 1 d . . . . . H00A H 0.1726 0.3832 0.4050 0.052 Uiso 1 1 calc R U . . . H00B H 0.2965 0.3326 0.3819 0.052 Uiso 1 1 calc R U . . . H00C H 0.0702 0.3267 0.3730 0.052 Uiso 1 1 calc R U . . . C00V C 0.8080(3) 0.63368(9) 0.08538(16) 0.0339(5) Uani 1 1 d . . . . . H00V H 0.9209 0.6256 0.0612 0.041 Uiso 1 1 calc R U . . . C00W C 0.9419(3) 0.63575(10) 0.34940(17) 0.0350(6) Uani 1 1 d . . . . . H00W H 1.0601 0.6246 0.3338 0.042 Uiso 1 1 calc R U . . . C00X C 0.1591(4) 0.31980(10) 0.18932(18) 0.0393(6) Uani 1 1 d . . . . . H00F H 0.0584 0.2936 0.1946 0.059 Uiso 1 1 calc R U . . . H00G H 0.2845 0.3027 0.2098 0.059 Uiso 1 1 calc R U . . . H00J H 0.1448 0.3320 0.1208 0.059 Uiso 1 1 calc R U . . . C00Y C -0.3224(3) 0.39077(11) 0.30440(19) 0.0436(6) Uani 1 1 d . . . . . H00R H -0.2334 0.3935 0.3678 0.065 Uiso 1 1 calc R U . . . H00T H -0.4296 0.3673 0.3117 0.065 Uiso 1 1 calc R U . . . H00U H -0.3708 0.4268 0.2833 0.065 Uiso 1 1 calc R U . . . C00Z C -0.3466(3) 0.36199(11) 0.12611(18) 0.0430(7) Uani 1 1 d . . . . . H00X H -0.4058 0.3970 0.1064 0.064 Uiso 1 1 calc R U . . . H00Y H -0.4465 0.3351 0.1285 0.064 Uiso 1 1 calc R U . . . H H -0.2694 0.3506 0.0781 0.064 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 F001 0.0432(9) 0.0441(9) 0.0707(11) 0.0001(8) 0.0091(7) -0.0210(7) N002 0.0213(9) 0.0202(10) 0.0327(10) 0.0023(8) 0.0051(7) -0.0026(7) O003 0.0290(9) 0.0306(10) 0.0836(14) 0.0166(9) 0.0048(9) 0.0041(7) O004 0.0651(13) 0.0547(13) 0.0702(14) -0.0008(10) 0.0333(11) -0.0238(10) O005 0.0933(16) 0.0304(11) 0.0845(16) -0.0039(10) 0.0345(13) -0.0210(11) N006 0.0626(15) 0.0335(13) 0.0390(12) -0.0028(10) 0.0175(11) -0.0185(11) C007 0.0245(11) 0.0208(11) 0.0328(12) 0.0002(9) 0.0094(9) 0.0006(8) C008 0.0214(10) 0.0238(12) 0.0345(12) 0.0050(9) 0.0053(9) 0.0010(9) C009 0.0251(11) 0.0212(11) 0.0313(12) 0.0032(9) 0.0075(9) 0.0028(9) C00A 0.0205(10) 0.0209(11) 0.0321(12) 0.0020(9) 0.0074(9) 0.0018(8) C00B 0.0225(10) 0.0248(12) 0.0305(12) 0.0039(9) 0.0073(9) 0.0043(9) C00C 0.0316(12) 0.0235(12) 0.0211(11) -0.0012(9) 0.0047(9) -0.0043(9) C00D 0.0238(11) 0.0237(12) 0.0366(13) 0.0054(10) 0.0051(9) -0.0024(9) C00E 0.0259(11) 0.0256(12) 0.0368(13) 0.0035(10) 0.0114(10) -0.0013(9) C00F 0.0263(11) 0.0284(12) 0.0222(11) 0.0037(9) 0.0054(8) 0.0015(9) C00G 0.0273(11) 0.0204(11) 0.0366(13) 0.0023(9) 0.0070(10) 0.0011(9) C00H 0.0346(12) 0.0273(12) 0.0287(12) -0.0014(10) 0.0083(10) -0.0037(10) C00I 0.0364(12) 0.0258(12) 0.0311(13) -0.0037(10) 0.0060(10) -0.0059(10) C00J 0.0260(11) 0.0267(13) 0.0367(13) 0.0024(10) 0.0055(10) -0.0020(9) C00K 0.0279(12) 0.0262(12) 0.0368(13) 0.0026(10) 0.0062(10) 0.0024(9) C00L 0.0300(12) 0.0370(14) 0.0310(12) -0.0009(10) 0.0084(10) -0.0004(10) C00M 0.0480(14) 0.0217(12) 0.0322(13) 0.0010(10) 0.0064(11) -0.0036(10) C00N 0.0310(12) 0.0314(13) 0.0288(12) -0.0007(10) 0.0092(9) 0.0010(10) C00O 0.0422(14) 0.0278(13) 0.0285(12) -0.0017(10) 0.0066(10) -0.0039(10) C00P 0.0341(12) 0.0364(14) 0.0309(13) 0.0046(11) 0.0130(10) -0.0002(10) C00Q 0.0344(12) 0.0236(12) 0.0321(12) 0.0008(10) 0.0078(10) 0.0012(10) C00R 0.0478(14) 0.0258(12) 0.0243(12) 0.0012(9) 0.0098(10) -0.0123(10) C00S 0.0425(13) 0.0220(12) 0.0330(13) -0.0014(10) 0.0163(10) -0.0015(10) C00T 0.0320(12) 0.0337(14) 0.0358(14) 0.0039(11) 0.0013(10) -0.0074(10) C00U 0.0341(12) 0.0342(14) 0.0342(13) 0.0029(10) 0.0020(10) 0.0007(10) C00V 0.0399(13) 0.0330(14) 0.0326(13) -0.0023(10) 0.0164(10) -0.0077(11) C00W 0.0257(11) 0.0381(15) 0.0419(14) 0.0036(11) 0.0083(10) 0.0019(10) C00X 0.0417(14) 0.0332(14) 0.0446(15) -0.0035(11) 0.0127(12) 0.0067(11) C00Y 0.0327(13) 0.0463(16) 0.0548(17) 0.0010(13) 0.0161(12) -0.0004(11) C00Z 0.0347(13) 0.0457(16) 0.0437(15) 0.0041(12) -0.0045(11) -0.0139(11) _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 F001 C00T 1.372(3) . ? N002 C008 1.478(3) . ? N002 C00D 1.483(3) . ? N002 C00J 1.342(3) . ? O003 C00J 1.236(3) . ? O004 N006 1.220(3) . ? O005 N006 1.228(3) . ? N006 C00R 1.465(3) . ? C007 C00A 1.448(3) . ? C007 C00C 1.498(3) . ? C007 C00H 1.370(3) . ? C008 H008 1.0000 . ? C008 C00U 1.524(3) . ? C008 C00X 1.523(3) . ? C009 C00A 1.435(3) . ? C009 C00E 1.416(3) . ? C009 C00G 1.426(3) . ? C00A C00B 1.440(3) . ? C00B C00F 1.486(3) . ? C00B C00L 1.386(3) . ? C00C C00Q 1.392(3) . ? C00C C00S 1.396(3) . ? C00D H00D 1.0000 . ? C00D C00Y 1.522(3) . ? C00D C00Z 1.522(3) . ? C00E H00E 0.9500 . ? C00E C00P 1.359(3) . ? C00F C00K 1.396(3) . ? C00F C00N 1.395(3) . ? C00G C00I 1.362(3) . ? C00G C00J 1.512(3) . ? C00H H00H 0.9500 . ? C00H C00I 1.408(3) . ? C00I H00I 0.9500 . ? C00K H00K 0.9500 . ? C00K C00W 1.385(3) . ? C00L H00L 0.9500 . ? C00L C00P 1.399(3) . ? C00M H00M 0.9500 . ? C00M C00Q 1.383(3) . ? C00M C00R 1.381(3) . ? C00N H00N 0.9500 . ? C00N C00O 1.394(3) . ? C00O H00O 0.9500 . ? C00O C00T 1.375(3) . ? C00P H00P 0.9500 . ? C00Q H00Q 0.9500 . ? C00R C00V 1.380(3) . ? C00S H00S 0.9500 . ? C00S C00V 1.384(3) . ? C00T C00W 1.367(3) . ? C00U H00A 0.9800 . ? C00U H00B 0.9800 . ? C00U H00C 0.9800 . ? C00V H00V 0.9500 . ? C00W H00W 0.9500 . ? C00X H00F 0.9800 . ? C00X H00G 0.9800 . ? C00X H00J 0.9800 . ? C00Y H00R 0.9800 . ? C00Y H00T 0.9800 . ? C00Y H00U 0.9800 . ? C00Z H00X 0.9800 . ? C00Z H00Y 0.9800 . ? C00Z H 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C008 N002 C00D 117.94(16) . . ? C00J N002 C008 122.73(17) . . ? C00J N002 C00D 119.30(17) . . ? O004 N006 O005 123.5(2) . . ? O004 N006 C00R 118.5(2) . . ? O005 N006 C00R 118.0(2) . . ? C00A C007 C00C 124.62(18) . . ? C00H C007 C00A 119.43(19) . . ? C00H C007 C00C 115.86(19) . . ? N002 C008 H008 107.5 . . ? N002 C008 C00U 111.63(18) . . ? N002 C008 C00X 111.43(17) . . ? C00U C008 H008 107.5 . . ? C00X C008 H008 107.5 . . ? C00X C008 C00U 111.09(19) . . ? C00E C009 C00A 120.11(19) . . ? C00E C009 C00G 119.9(2) . . ? C00G C009 C00A 120.0(2) . . ? C009 C00A C007 117.60(18) . . ? C009 C00A C00B 117.47(19) . . ? C00B C00A C007 124.92(18) . . ? C00A C00B C00F 124.88(19) . . ? C00L C00B C00A 119.2(2) . . ? C00L C00B C00F 115.91(19) . . ? C00Q C00C C007 121.1(2) . . ? C00Q C00C C00S 119.0(2) . . ? C00S C00C C007 119.85(19) . . ? N002 C00D H00D 106.6 . . ? N002 C00D C00Y 111.24(18) . . ? N002 C00D C00Z 112.19(18) . . ? C00Y C00D H00D 106.6 . . ? C00Y C00D C00Z 113.03(19) . . ? C00Z C00D H00D 106.6 . . ? C009 C00E H00E 119.4 . . ? C00P C00E C009 121.3(2) . . ? C00P C00E H00E 119.4 . . ? C00K C00F C00B 120.9(2) . . ? C00N C00F C00B 120.50(19) . . ? C00N C00F C00K 118.5(2) . . ? C009 C00G C00J 119.9(2) . . ? C00I C00G C009 120.2(2) . . ? C00I C00G C00J 119.1(2) . . ? C007 C00H H00H 119.0 . . ? C007 C00H C00I 122.0(2) . . ? C00I C00H H00H 119.0 . . ? C00G C00I C00H 120.3(2) . . ? C00G C00I H00I 119.9 . . ? C00H C00I H00I 119.9 . . ? N002 C00J C00G 121.17(18) . . ? O003 C00J N002 122.24(19) . . ? O003 C00J C00G 116.59(19) . . ? C00F C00K H00K 119.6 . . ? C00W C00K C00F 120.9(2) . . ? C00W C00K H00K 119.6 . . ? C00B C00L H00L 118.7 . . ? C00B C00L C00P 122.6(2) . . ? C00P C00L H00L 118.7 . . ? C00Q C00M H00M 120.7 . . ? C00R C00M H00M 120.7 . . ? C00R C00M C00Q 118.7(2) . . ? C00F C00N H00N 119.4 . . ? C00O C00N C00F 121.1(2) . . ? C00O C00N H00N 119.4 . . ? C00N C00O H00O 121.2 . . ? C00T C00O C00N 117.7(2) . . ? C00T C00O H00O 121.2 . . ? C00E C00P C00L 119.3(2) . . ? C00E C00P H00P 120.3 . . ? C00L C00P H00P 120.3 . . ? C00C C00Q H00Q 119.6 . . ? C00M C00Q C00C 120.7(2) . . ? C00M C00Q H00Q 119.6 . . ? C00M C00R N006 119.1(2) . . ? C00V C00R N006 118.7(2) . . ? C00V C00R C00M 122.2(2) . . ? C00C C00S H00S 119.6 . . ? C00V C00S C00C 120.7(2) . . ? C00V C00S H00S 119.6 . . ? F001 C00T C00O 118.0(2) . . ? C00W C00T F001 118.8(2) . . ? C00W C00T C00O 123.2(2) . . ? C008 C00U H00A 109.5 . . ? C008 C00U H00B 109.5 . . ? C008 C00U H00C 109.5 . . ? H00A C00U H00B 109.5 . . ? H00A C00U H00C 109.5 . . ? H00B C00U H00C 109.5 . . ? C00R C00V C00S 118.5(2) . . ? C00R C00V H00V 120.7 . . ? C00S C00V H00V 120.7 . . ? C00K C00W H00W 120.7 . . ? C00T C00W C00K 118.5(2) . . ? C00T C00W H00W 120.7 . . ? C008 C00X H00F 109.5 . . ? C008 C00X H00G 109.5 . . ? C008 C00X H00J 109.5 . . ? H00F C00X H00G 109.5 . . ? H00F C00X H00J 109.5 . . ? H00G C00X H00J 109.5 . . ? C00D C00Y H00R 109.5 . . ? C00D C00Y H00T 109.5 . . ? C00D C00Y H00U 109.5 . . ? H00R C00Y H00T 109.5 . . ? H00R C00Y H00U 109.5 . . ? H00T C00Y H00U 109.5 . . ? C00D C00Z H00X 109.5 . . ? C00D C00Z H00Y 109.5 . . ? C00D C00Z H 109.5 . . ? H00X C00Z H00Y 109.5 . . ? H00X C00Z H 109.5 . . ? H00Y C00Z H 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag F001 C00T C00W C00K -178.8(2) . . . . ? O004 N006 C00R C00M 178.9(2) . . . . ? O004 N006 C00R C00V 0.9(3) . . . . ? O005 N006 C00R C00M -1.2(3) . . . . ? O005 N006 C00R C00V -179.2(2) . . . . ? N006 C00R C00V C00S 176.3(2) . . . . ? C007 C00A C00B C00F -4.3(3) . . . . ? C007 C00A C00B C00L 177.9(2) . . . . ? C007 C00C C00Q C00M 179.8(2) . . . . ? C007 C00C C00S C00V -179.1(2) . . . . ? C007 C00H C00I C00G 0.3(3) . . . . ? C008 N002 C00D C00Y 113.7(2) . . . . ? C008 N002 C00D C00Z -118.5(2) . . . . ? C008 N002 C00J O003 -179.7(2) . . . . ? C008 N002 C00J C00G 0.7(3) . . . . ? C009 C00A C00B C00F 175.05(19) . . . . ? C009 C00A C00B C00L -2.8(3) . . . . ? C009 C00E C00P C00L 0.3(3) . . . . ? C009 C00G C00I C00H -4.9(3) . . . . ? C009 C00G C00J N002 -90.8(3) . . . . ? C009 C00G C00J O003 89.6(3) . . . . ? C00A C007 C00C C00Q -61.5(3) . . . . ? C00A C007 C00C C00S 121.7(2) . . . . ? C00A C007 C00H C00I 5.6(3) . . . . ? C00A C009 C00E C00P -1.8(3) . . . . ? C00A C009 C00G C00I 3.4(3) . . . . ? C00A C009 C00G C00J -166.95(19) . . . . ? C00A C00B C00F C00K -61.3(3) . . . . ? C00A C00B C00F C00N 122.7(2) . . . . ? C00A C00B C00L C00P 1.4(3) . . . . ? C00B C00F C00K C00W -178.6(2) . . . . ? C00B C00F C00N C00O 178.79(19) . . . . ? C00B C00L C00P C00E -0.1(3) . . . . ? C00C C007 C00A C009 169.91(19) . . . . ? C00C C007 C00A C00B -10.7(3) . . . . ? C00C C007 C00H C00I -171.34(19) . . . . ? C00C C00S C00V C00R -1.6(3) . . . . ? C00D N002 C008 C00U -62.5(2) . . . . ? C00D N002 C008 C00X 62.4(2) . . . . ? C00D N002 C00J O003 -1.2(3) . . . . ? C00D N002 C00J C00G 179.19(19) . . . . ? C00E C009 C00A C007 -177.62(19) . . . . ? C00E C009 C00A C00B 3.0(3) . . . . ? C00E C009 C00G C00I -176.6(2) . . . . ? C00E C009 C00G C00J 13.0(3) . . . . ? C00F C00B C00L C00P -176.6(2) . . . . ? C00F C00K C00W C00T 0.6(3) . . . . ? C00F C00N C00O C00T -0.9(3) . . . . ? C00G C009 C00A C007 2.3(3) . . . . ? C00G C009 C00A C00B -177.09(19) . . . . ? C00G C009 C00E C00P 178.3(2) . . . . ? C00H C007 C00A C009 -6.7(3) . . . . ? C00H C007 C00A C00B 172.6(2) . . . . ? C00H C007 C00C C00Q 115.2(2) . . . . ? C00H C007 C00C C00S -61.6(3) . . . . ? C00I C00G C00J N002 98.7(3) . . . . ? C00I C00G C00J O003 -80.9(3) . . . . ? C00J N002 C008 C00U 116.0(2) . . . . ? C00J N002 C008 C00X -119.2(2) . . . . ? C00J N002 C00D C00Y -64.8(3) . . . . ? C00J N002 C00D C00Z 62.9(3) . . . . ? C00J C00G C00I C00H 165.6(2) . . . . ? C00K C00F C00N C00O 2.6(3) . . . . ? C00L C00B C00F C00K 116.6(2) . . . . ? C00L C00B C00F C00N -59.5(3) . . . . ? C00M C00R C00V C00S -1.6(3) . . . . ? C00N C00F C00K C00W -2.5(3) . . . . ? C00N C00O C00T F001 178.96(19) . . . . ? C00N C00O C00T C00W -1.1(3) . . . . ? C00O C00T C00W C00K 1.2(3) . . . . ? C00Q C00C C00S C00V 4.0(3) . . . . ? C00Q C00M C00R N006 -175.6(2) . . . . ? C00Q C00M C00R C00V 2.3(3) . . . . ? C00R C00M C00Q C00C 0.2(3) . . . . ? C00S C00C C00Q C00M -3.3(3) . . . . ? _shelx_res_file ; dm_skp_3_145.res created by SHELXL-2014/7 TITL dm_skp_3_145_a.res in P2(1)/n REM Old TITL DM_SKP_3_145 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.191, Rweak 0.026, Alpha 0.034 REM 0.489 for 128 systematic absences, Orientation as input REM Formula found by SHELXT: C30 N2 O3 CELL 0.71073 7.1271 24.7374 13.8207 90 101.066 90 ZERR 10 0.0004 0.0015 0.0009 0 0.006 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F N O UNIT 116 108 4 8 12 L.S. 20 PLAN 5 SIZE 0.045 0.058 0.09 TEMP -123.15 CONF BOND list 4 fmap 2 acta MORE -1 BOND $H OMIT 0 2 1 REM REM REM WGHT 0.062800 0.134800 FVAR 0.45241 F001 3 1.066834 0.723139 0.386764 11.00000 0.04317 0.04410 = 0.07073 0.00006 0.00914 -0.02103 N002 4 -0.040030 0.396897 0.224366 11.00000 0.02128 0.02022 = 0.03270 0.00226 0.00514 -0.00258 O003 5 -0.203980 0.472606 0.170105 11.00000 0.02905 0.03056 = 0.08364 0.01656 0.00477 0.00414 O004 5 1.032490 0.717743 0.053048 11.00000 0.06511 0.05469 = 0.07019 -0.00080 0.03330 -0.02380 O005 5 0.838663 0.776760 0.093639 11.00000 0.09327 0.03036 = 0.08445 -0.00392 0.03447 -0.02095 N006 4 0.885237 0.729922 0.080458 11.00000 0.06264 0.03349 = 0.03899 -0.00282 0.01746 -0.01849 C007 1 0.405881 0.559439 0.171420 11.00000 0.02452 0.02078 = 0.03277 0.00025 0.00943 0.00058 C008 1 0.143371 0.368107 0.255626 11.00000 0.02137 0.02381 = 0.03453 0.00498 0.00531 0.00099 AFIX 13 H008 2 0.248225 0.393858 0.248832 11.00000 -1.20000 AFIX 0 C009 1 0.218164 0.511262 0.276911 11.00000 0.02508 0.02116 = 0.03127 0.00324 0.00745 0.00285 C00A 1 0.362190 0.550572 0.268295 11.00000 0.02052 0.02086 = 0.03209 0.00203 0.00741 0.00178 C00B 1 0.453701 0.577859 0.356898 11.00000 0.02245 0.02476 = 0.03052 0.00385 0.00728 0.00432 C00C 1 0.528201 0.604488 0.145931 11.00000 0.03164 0.02349 = 0.02112 -0.00119 0.00468 -0.00429 C00D 1 -0.219122 0.366988 0.227570 11.00000 0.02381 0.02370 = 0.03660 0.00539 0.00508 -0.00237 AFIX 13 H00D 2 -0.180737 0.329421 0.249715 11.00000 -1.20000 AFIX 0 C00E 1 0.164338 0.502344 0.369028 11.00000 0.02586 0.02561 = 0.03681 0.00349 0.01145 -0.00135 AFIX 43 H00E 2 0.066312 0.476961 0.373451 11.00000 -1.20000 AFIX 0 C00F 1 0.615450 0.616454 0.363382 11.00000 0.02632 0.02837 = 0.02215 0.00366 0.00535 0.00145 C00G 1 0.128886 0.481141 0.192567 11.00000 0.02734 0.02042 = 0.03656 0.00229 0.00700 0.00106 C00H 1 0.324695 0.526715 0.094776 11.00000 0.03464 0.02729 = 0.02869 -0.00144 0.00830 -0.00367 AFIX 43 H00H 2 0.362664 0.530629 0.032910 11.00000 -1.20000 AFIX 0 C00I 1 0.186703 0.487461 0.104890 11.00000 0.03641 0.02578 = 0.03112 -0.00371 0.00605 -0.00592 AFIX 43 H00I 2 0.133725 0.465296 0.050331 11.00000 -1.20000 AFIX 0 C00J 1 -0.049926 0.448830 0.195699 11.00000 0.02600 0.02674 = 0.03667 0.00244 0.00548 -0.00196 C00K 1 0.789957 0.600078 0.341334 11.00000 0.02789 0.02620 = 0.03676 0.00261 0.00617 0.00244 AFIX 43 H00K 2 0.804654 0.563985 0.320518 11.00000 -1.20000 AFIX 0 C00L 1 0.394069 0.566940 0.444596 11.00000 0.02997 0.03699 = 0.03105 -0.00092 0.00843 -0.00043 AFIX 43 H00L 2 0.453168 0.585674 0.502464 11.00000 -1.20000 AFIX 0 C00M 1 0.590807 0.699667 0.131369 11.00000 0.04801 0.02171 = 0.03222 0.00099 0.00639 -0.00358 AFIX 43 H00M 2 0.555860 0.736376 0.137650 11.00000 -1.20000 AFIX 0 C00N 1 0.599750 0.669002 0.397483 11.00000 0.03095 0.03142 = 0.02878 -0.00070 0.00921 0.00100 AFIX 43 H00N 2 0.483620 0.680236 0.415421 11.00000 -1.20000 AFIX 0 C00O 1 0.751504 0.705333 0.405705 11.00000 0.04222 0.02781 = 0.02853 -0.00166 0.00656 -0.00386 AFIX 43 H00O 2 0.740224 0.741290 0.428045 11.00000 -1.20000 AFIX 0 C00P 1 0.250223 0.529402 0.451258 11.00000 0.03413 0.03638 = 0.03085 0.00457 0.01299 -0.00024 AFIX 43 H00P 2 0.212971 0.522897 0.512639 11.00000 -1.20000 AFIX 0 C00Q 1 0.476874 0.658285 0.154784 11.00000 0.03445 0.02362 = 0.03209 0.00080 0.00778 0.00124 AFIX 43 H00Q 2 0.362299 0.666676 0.177161 11.00000 -1.20000 AFIX 0 C00R 1 0.756458 0.686539 0.098661 11.00000 0.04782 0.02581 = 0.02432 0.00122 0.00981 -0.01235 C00S 1 0.691639 0.592690 0.108055 11.00000 0.04252 0.02199 = 0.03300 -0.00144 0.01635 -0.00148 AFIX 43 H00S 2 0.723276 0.556106 0.097745 11.00000 -1.20000 AFIX 0 C00T 1 0.918030 0.687320 0.380365 11.00000 0.03200 0.03374 = 0.03575 0.00390 0.00134 -0.00740 C00U 1 0.173341 0.351133 0.363510 11.00000 0.03414 0.03422 = 0.03423 0.00286 0.00202 0.00069 AFIX 137 H00A 2 0.172633 0.383240 0.404977 11.00000 -1.50000 H00B 2 0.296473 0.332551 0.381901 11.00000 -1.50000 H00C 2 0.070188 0.326693 0.373023 11.00000 -1.50000 AFIX 0 C00V 1 0.808007 0.633684 0.085375 11.00000 0.03989 0.03299 = 0.03256 -0.00229 0.01643 -0.00772 AFIX 43 H00V 2 0.920925 0.625620 0.061187 11.00000 -1.20000 AFIX 0 C00W 1 0.941882 0.635750 0.349405 11.00000 0.02571 0.03808 = 0.04193 0.00359 0.00833 0.00185 AFIX 43 H00W 2 1.060108 0.624617 0.333762 11.00000 -1.20000 AFIX 0 C00X 1 0.159147 0.319805 0.189317 11.00000 0.04170 0.03321 = 0.04462 -0.00346 0.01270 0.00670 AFIX 137 H00F 2 0.058354 0.293643 0.194609 11.00000 -1.50000 H00G 2 0.284466 0.302681 0.209846 11.00000 -1.50000 H00J 2 0.144772 0.332012 0.120829 11.00000 -1.50000 AFIX 0 C00Y 1 -0.322417 0.390768 0.304404 11.00000 0.03266 0.04632 = 0.05475 0.00098 0.01610 -0.00043 AFIX 137 H00R 2 -0.233402 0.393521 0.367751 11.00000 -1.50000 H00T 2 -0.429591 0.367286 0.311668 11.00000 -1.50000 H00U 2 -0.370778 0.426811 0.283274 11.00000 -1.50000 AFIX 0 C00Z 1 -0.346560 0.361990 0.126109 11.00000 0.03472 0.04572 = 0.04373 0.00406 -0.00448 -0.01395 AFIX 137 H00X 2 -0.405837 0.397043 0.106398 11.00000 -1.50000 H00Y 2 -0.446458 0.335069 0.128469 11.00000 -1.50000 H 2 -0.269419 0.350641 0.078146 11.00000 -1.50000 AFIX 0 HKLF 4 REM dm_skp_3_145_a.res in P2(1)/n REM R1 = 0.0741 for 3503 Fo > 4sig(Fo) and 0.1946 for all 7361 data REM 320 parameters refined using 0 restraints END WGHT 0.0622 0.1337 REM Highest difference peak 0.396, deepest hole -0.310, 1-sigma level 0.060 Q1 1 -0.1993 0.4734 0.2456 11.00000 0.05 0.40 Q2 1 0.9936 0.7598 0.4552 11.00000 0.05 0.27 Q3 1 0.2670 0.5453 0.0152 11.00000 0.05 0.26 Q4 1 0.0965 0.2659 0.2537 11.00000 0.05 0.23 Q5 1 0.2300 0.3934 0.2202 11.00000 0.05 0.22 ; _shelx_res_checksum 29935 _shelx_hkl_file ; 0 0 -2 2136.12 28.81 0 0 -2 2200.47 41.95 0 0 2 2144.08 41.73 0 0 3 4.27 2.64 0 0 -3 2.63 1.73 0 0 3 0.44 0.80 0 0 -3 1.00 0.52 0 0 -3 1.85 2.76 0 0 3 0.36 2.41 0 0 4 9999.00 128.69 0 0 -4 9781.14 127.96 0 0 5 2.59 3.61 0 0 -5 0.50 2.49 0 0 5 2.39 2.80 0 0 -5 1.40 2.50 0 0 -5 2.77 1.42 0 0 5 1.23 1.42 0 0 6 585.41 35.04 0 0 -6 670.79 37.34 0 0 -6 556.02 25.07 0 0 6 664.01 30.66 0 0 -6 596.62 38.98 0 0 6 601.70 40.07 0 0 7 7.97 4.98 0 0 -7 4.37 3.02 0 0 7 5.98 4.72 0 0 -7 1.91 2.35 0 0 7 6.83 6.01 0 0 -7 7.55 4.79 0 0 -8 224.26 24.72 0 0 8 258.30 26.20 0 0 8 235.32 21.14 0 0 -8 241.67 18.99 0 0 8 235.65 28.73 0 0 -8 226.63 28.44 0 0 9 1.10 3.49 0 0 -9 4.04 4.43 0 0 9 3.25 3.75 0 0 -9 0.51 2.25 0 0 9 2.40 4.51 0 0 -9 3.78 7.16 0 0 10 12.60 7.98 0 0 -10 8.76 4.82 0 0 10 3.03 3.71 0 0 -10 7.28 7.14 0 0 11 8.15 7.41 0 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380.01 37.71 0 -12 -7 421.67 41.98 0 12 7 376.89 40.27 0 12 -7 316.08 33.51 0 12 8 10.88 9.93 0 -12 -8 4.35 4.78 0 12 -8 9.75 7.70 0 -12 8 7.11 5.98 0 -12 -8 3.35 1.90 0 -12 8 4.64 3.50 0 12 -8 13.62 5.62 0 12 8 8.21 4.90 0 -12 8 19.07 8.30 0 12 -8 6.10 6.38 0 -12 -8 -1.68 5.22 0 -12 -9 120.75 23.49 0 12 9 168.42 26.32 0 -12 9 110.93 20.92 0 12 -9 115.20 22.66 0 12 -9 128.55 21.14 0 -12 9 166.26 24.40 0 -12 -9 125.73 14.95 0 12 -9 95.49 20.71 0 -12 -9 140.76 28.94 0 12 9 131.33 25.82 0 -12 9 153.21 26.15 0 -12 -10 -0.23 5.50 0 12 10 11.14 10.31 0 -12 10 14.58 13.34 0 12 -10 5.56 6.79 0 12 -10 13.46 8.11 0 -12 10 1.15 5.90 0 -12 -10 5.53 4.33 0 -12 -10 8.99 8.97 0 -12 10 3.73 7.01 0 12 -10 5.83 5.47 0 12 10 -2.76 7.47 0 12 11 19.18 12.62 0 -12 11 31.82 10.68 0 12 -11 7.36 6.67 0 -12 -11 22.76 7.48 0 12 -11 17.05 7.93 0 -12 11 21.27 13.63 0 12 -11 19.99 10.29 0 -12 -11 13.34 16.19 0 12 12 3.32 8.51 0 -12 -12 -11.65 13.52 0 -12 12 -0.54 8.62 0 12 -12 21.90 13.34 0 -12 -12 6.82 4.57 0 -12 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84.66 16.67 0 13 -2 50.33 12.20 0 13 2 59.54 12.38 0 13 -2 89.38 15.22 0 -13 2 63.90 12.44 0 -13 -2 78.94 14.30 0 13 2 85.77 15.67 0 13 3 215.39 23.35 0 -13 -3 210.24 23.24 0 -13 3 196.92 23.37 0 -13 -3 172.27 25.24 0 13 -3 217.82 27.80 0 -13 3 201.38 24.98 0 -13 3 175.84 20.70 0 13 -3 221.04 24.70 0 13 4 3.04 3.53 0 -13 4 10.34 5.76 0 -13 -4 5.30 4.80 0 -13 -4 8.61 9.24 0 -13 4 8.76 7.06 0 13 -4 12.10 5.88 0 -13 4 6.35 4.78 0 13 -4 14.99 7.69 0 13 4 7.39 5.11 0 -13 5 12.26 5.54 0 13 5 2.34 3.12 0 -13 -5 9.70 5.45 0 -13 -5 0.62 5.63 0 13 -5 6.10 6.74 0 -13 5 14.48 8.77 0 -13 5 31.65 10.27 0 13 5 -3.52 4.98 0 -13 -5 6.48 8.05 0 13 -5 14.16 8.29 0 13 6 108.47 19.11 0 -13 -6 127.18 21.75 0 -13 6 102.30 17.92 0 13 -6 124.21 22.12 0 -13 6 122.84 20.81 0 -13 6 113.84 18.94 0 -13 -6 107.55 14.08 0 13 6 142.45 23.51 0 -13 -6 94.07 21.04 0 13 7 16.17 6.83 0 -13 7 19.39 9.45 0 -13 -7 11.90 4.83 0 13 -7 19.81 10.32 0 -13 7 18.39 6.46 0 -13 -7 9.66 4.58 0 13 -7 22.05 8.74 0 -13 7 19.54 7.95 0 -13 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14.30 0 14 2 127.60 19.36 0 14 3 31.71 8.82 0 -14 -3 19.65 7.48 0 -14 3 28.10 7.42 0 -14 3 22.94 8.79 0 -14 -3 18.49 8.11 0 14 -3 32.07 10.37 0 -14 3 20.38 6.99 0 14 3 22.78 9.54 0 14 -3 12.74 5.75 0 -14 4 46.11 13.02 0 14 4 31.17 10.62 0 -14 -4 51.56 12.78 0 -14 4 35.67 11.61 0 14 -4 49.71 14.44 0 -14 4 37.12 10.36 0 14 -4 34.45 11.10 0 14 4 31.34 10.34 0 -14 -5 61.69 14.80 0 14 5 56.12 13.97 0 -14 5 55.92 14.14 0 -14 5 58.68 15.02 0 -14 -5 31.93 11.55 0 14 -5 43.11 13.36 0 -14 5 59.18 14.03 0 -14 -5 75.46 17.26 0 14 5 61.57 15.57 0 14 -5 77.28 15.92 0 -14 -6 102.79 19.57 0 -14 6 67.45 15.46 0 14 6 100.13 18.90 0 -14 6 94.49 19.92 0 -14 -6 112.06 23.26 0 14 -6 88.08 19.86 0 -14 6 102.85 18.40 0 -14 -6 74.34 19.27 0 14 -6 73.45 15.95 0 14 6 68.69 17.26 0 -14 7 2.90 4.82 0 14 7 12.83 8.05 0 -14 -7 -1.51 4.26 0 -14 7 12.63 9.82 0 14 -7 2.19 3.91 0 -14 7 1.03 2.60 0 -14 -7 3.47 3.80 0 -14 -7 2.81 4.30 0 14 -7 5.61 6.96 0 14 7 3.58 7.61 0 14 8 36.63 11.61 0 -14 8 37.28 12.59 0 -14 -8 27.97 8.12 0 14 -8 34.47 11.07 0 -14 8 30.30 13.08 0 -14 -8 22.07 5.49 0 -14 8 32.99 11.64 0 14 -8 16.06 9.16 0 14 8 30.31 13.78 0 -14 -8 39.23 13.87 0 14 9 2.51 9.16 0 -14 9 1.36 6.06 0 14 -9 -7.46 8.35 0 -14 9 4.35 5.26 0 -14 -9 -0.91 3.59 0 14 9 2.94 5.23 0 -14 -9 0.86 5.97 0 14 -9 10.86 9.43 0 14 10 29.09 11.42 0 -14 -10 26.60 12.64 0 -14 10 16.30 6.28 0 14 -10 32.51 13.94 0 -14 -10 31.97 8.50 0 14 -10 19.40 9.86 0 14 10 25.78 13.34 0 -14 -10 28.45 13.52 0 -14 10 11.28 5.27 0 -14 -11 15.46 13.33 0 14 11 2.22 7.16 0 14 -11 0.29 8.22 0 -14 11 0.79 5.90 0 -14 11 2.77 5.57 0 -14 -11 2.28 2.36 0 -14 -11 -8.50 12.82 0 -14 11 5.66 10.05 0 14 11 8.65 7.60 0 -14 -12 -10.51 12.95 0 14 12 9.68 14.02 0 -14 12 -11.41 12.76 0 -14 -12 2.71 3.54 0 -14 12 15.61 16.26 0 14 -12 4.66 11.90 0 14 12 12.96 16.69 0 -14 -13 -4.01 11.06 0 14 13 8.74 8.63 0 14 -13 -1.00 8.93 0 -14 -13 -0.31 3.27 0 14 13 3.83 13.42 0 -14 13 2.07 10.84 0 14 14 -9.15 17.49 0 -14 14 15.76 19.33 0 -14 -14 26.67 19.37 0 14 -14 11.50 8.86 0 -14 -14 8.18 4.63 0 -14 14 12.51 13.20 0 14 14 18.42 15.39 0 14 15 -6.13 14.01 0 -14 15 -9.39 16.94 0 14 -15 -4.25 16.81 0 -14 -15 7.56 16.36 0 -14 -15 4.33 2.22 0 -14 15 32.04 22.26 0 14 -16 -6.64 20.39 0 -14 -16 24.82 15.87 0 -14 16 -7.77 15.87 0 14 16 30.15 20.10 0 14 16 18.91 16.65 0 -14 -17 9.11 13.87 0 14 -17 -23.56 22.98 0 -14 17 24.22 19.58 0 15 0 1.37 3.39 0 15 0 -0.79 3.90 0 -15 0 -1.09 6.32 0 -15 0 -1.03 2.55 0 15 -1 10.20 6.29 0 -15 1 17.60 8.01 0 15 1 27.85 8.03 0 -15 -1 22.77 7.85 0 15 1 24.24 10.07 0 -15 1 13.29 8.12 0 15 -1 14.58 8.95 0 -15 -1 26.82 12.56 0 -15 1 24.42 7.78 0 -15 -1 15.05 6.13 0 15 1 16.81 5.96 0 15 2 -2.14 4.99 0 -15 2 0.14 3.68 0 15 -2 8.68 6.59 0 -15 -2 -1.59 2.65 0 -15 -2 -2.34 3.68 0 15 -2 1.96 5.30 0 -15 2 3.35 7.15 0 -15 -2 1.13 3.03 0 -15 2 1.54 2.41 0 15 3 47.85 13.07 0 -15 3 55.42 12.40 0 -15 -3 48.54 12.73 0 15 -3 71.25 18.03 0 -15 3 48.92 12.49 0 -15 -3 60.57 18.66 0 -15 3 61.58 13.50 0 15 -3 64.31 14.51 0 15 3 49.28 13.06 0 -15 4 34.44 11.43 0 -15 -4 25.07 10.60 0 15 4 52.60 13.38 0 -15 4 26.72 10.77 0 -15 -4 22.89 7.90 0 15 -4 27.82 12.60 0 -15 4 46.32 11.12 0 15 -4 33.72 10.28 0 15 4 11.31 7.29 0 15 5 19.95 8.64 0 -15 5 -1.82 5.79 0 -15 -5 26.86 9.77 0 -15 -5 37.50 14.14 0 -15 5 13.38 6.88 0 15 -5 13.72 7.66 0 -15 5 10.24 3.57 0 15 5 17.47 6.89 0 -15 6 0.90 6.43 0 -15 -6 8.24 7.02 0 15 6 2.28 4.32 0 -15 -6 7.69 8.93 0 -15 6 8.97 4.54 0 15 -6 -5.81 6.32 0 -15 6 3.88 5.79 0 -15 -6 12.89 9.25 0 15 -6 12.51 9.64 0 15 6 7.20 4.58 0 15 7 -0.93 2.81 0 -15 7 3.22 4.50 0 -15 -7 -5.32 6.62 0 15 -7 0.47 4.70 0 -15 7 11.88 12.43 0 -15 -7 4.58 6.69 0 -15 -7 -0.52 5.74 0 -15 7 1.81 7.13 0 15 -7 -2.54 7.87 0 15 7 11.60 9.85 0 -15 -7 1.95 8.18 0 -15 8 8.70 10.68 0 15 8 3.41 6.33 0 -15 8 7.96 9.31 0 15 -8 -3.20 7.76 0 -15 -8 3.24 3.63 0 -15 8 -4.66 6.22 0 15 -8 14.98 11.90 0 -15 -8 -10.22 9.83 0 15 8 -7.84 8.24 0 -15 9 -1.32 7.57 0 -15 -9 9.67 6.18 0 15 9 21.06 12.40 0 -15 9 15.06 9.15 0 15 -9 14.64 10.87 0 -15 -9 13.88 5.22 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-12.35 22.17 0 -15 -17 11.81 15.58 0 -16 0 78.13 16.07 0 16 0 100.35 18.10 0 -16 0 73.46 13.58 0 -16 0 92.48 18.67 0 -16 1 18.77 8.16 0 16 -1 17.13 8.85 0 16 1 19.55 7.74 0 -16 -1 6.71 3.28 0 16 -1 12.12 9.28 0 16 1 20.70 8.56 0 -16 -1 6.17 4.31 0 -16 1 13.34 9.85 0 -16 -1 12.45 4.69 0 -16 1 8.54 6.24 0 -16 2 164.52 22.72 0 16 2 130.52 20.21 0 16 -2 129.18 24.59 0 -16 2 123.53 21.80 0 -16 -2 133.34 24.12 0 -16 2 138.40 19.39 0 16 2 133.20 21.61 0 -16 3 -0.16 4.60 0 16 3 7.14 5.48 0 16 -3 -4.71 5.39 0 -16 3 -3.44 7.69 0 -16 -3 -1.52 5.28 0 -16 -3 0.64 4.02 0 -16 3 10.52 9.37 0 16 3 -2.43 4.09 0 16 -3 -1.63 5.11 0 -16 4 83.14 17.56 0 16 4 77.62 15.51 0 16 -4 70.75 17.54 0 -16 4 74.66 19.40 0 -16 -4 61.17 17.47 0 -16 4 90.89 15.64 0 16 -4 83.36 16.49 0 16 4 70.44 17.46 0 16 5 22.38 9.06 0 -16 5 21.55 8.82 0 16 -5 33.94 13.32 0 -16 -5 41.24 14.96 0 -16 5 28.26 12.05 0 -16 5 38.47 11.71 0 16 5 33.94 10.99 0 16 -5 13.42 8.90 0 -16 6 -5.10 4.98 0 16 6 -8.88 7.88 0 -16 -6 -3.13 7.27 0 16 -6 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13.35 0 23 6 -13.68 10.38 0 23 7 45.99 18.58 0 -23 -7 33.10 16.54 0 -23 7 29.40 14.05 0 -23 7 19.91 16.68 0 -23 -7 29.80 17.13 0 23 -7 5.20 8.13 0 -23 -7 16.04 6.49 0 23 -7 53.49 18.91 0 -23 8 28.62 13.06 0 -23 -8 4.89 7.59 0 23 8 16.92 12.91 0 23 -8 18.85 13.79 0 -23 8 13.25 7.52 0 -23 -8 14.01 6.18 0 -23 -8 19.30 4.23 0 23 8 4.32 8.50 0 23 -8 18.39 11.14 0 23 9 -9.02 13.52 0 -23 9 16.25 16.94 0 -23 -9 23.46 17.14 0 -23 9 22.01 21.51 0 23 -9 10.40 11.61 0 -23 -9 13.67 5.59 0 -23 -9 14.83 10.02 0 23 -9 5.23 9.81 0 23 9 -3.55 9.20 0 23 10 41.12 18.51 0 -23 -10 33.17 18.66 0 -23 10 70.55 27.45 0 -23 10 37.68 19.31 0 23 -10 79.67 33.12 0 -23 -10 45.70 12.70 0 -23 -10 24.11 7.17 0 23 10 37.70 15.09 0 23 -10 61.07 30.35 0 -23 11 6.66 16.48 0 -23 -11 17.50 16.34 0 23 11 40.41 23.03 0 23 -11 -0.44 14.52 0 -23 11 -18.84 18.68 0 -23 -11 7.91 7.99 0 -23 -11 -0.12 6.74 0 23 11 16.74 17.86 0 -23 -12 -6.81 14.60 0 23 12 -9.63 14.83 0 23 -12 -15.71 14.82 0 -23 12 -7.95 16.29 0 -23 -12 -2.80 4.74 0 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33.07 15.56 0 -26 4 45.04 16.96 0 -26 -4 51.19 16.83 0 26 4 36.80 16.38 0 -26 -4 71.46 29.18 0 -26 4 53.38 22.19 0 26 -4 44.80 17.26 0 -26 -4 31.47 13.00 0 26 4 39.30 16.47 0 26 -4 68.67 21.73 0 26 -5 12.61 12.31 0 -26 -5 15.13 14.38 0 -26 5 6.69 10.79 0 26 5 15.88 15.20 0 -26 -5 22.68 16.49 0 -26 5 37.82 19.30 0 26 -5 10.83 9.54 0 26 6 11.71 12.26 0 -26 -6 4.84 13.03 0 -26 6 -1.24 11.18 0 26 -6 -25.78 20.51 0 -26 6 -25.41 23.09 0 -26 -6 -7.97 8.78 0 26 6 16.16 12.61 0 26 -6 24.27 13.15 0 26 7 25.20 22.01 0 -26 -7 -5.04 11.74 0 -26 7 17.76 11.57 0 -26 7 43.06 30.95 0 26 -7 1.30 15.16 0 -26 -7 5.57 6.46 0 26 7 14.06 8.86 0 -26 8 27.75 19.11 0 -26 -8 1.40 9.25 0 -26 8 14.88 21.43 0 26 -8 27.20 18.91 0 -26 -8 23.36 12.14 0 -26 -8 20.78 6.33 0 26 8 32.82 16.23 0 26 -8 43.33 19.09 0 -26 -9 26.78 20.67 0 -26 9 3.51 12.66 0 -26 9 40.62 27.59 0 26 -9 -19.79 22.41 0 -26 -9 2.53 6.58 0 -26 -9 -3.62 8.52 0 26 9 -10.05 12.66 0 26 10 -19.01 23.09 0 -26 -10 30.31 18.69 0 -26 10 -14.34 21.71 0 26 -10 3.85 20.42 0 -26 -10 24.59 10.67 0 -26 -10 22.02 11.78 0 26 10 0.83 13.66 0 -26 11 -2.47 13.36 0 26 11 27.08 24.74 0 26 -11 -16.03 23.95 0 -26 -11 -7.56 7.44 0 26 -12 32.37 23.57 0 -26 -12 7.68 6.61 0 26 12 40.87 27.96 0 -26 -13 6.25 19.70 0 -27 0 0.36 13.92 0 27 0 2.06 10.45 0 -27 0 5.96 6.21 0 27 0 4.47 6.22 0 27 -1 58.64 22.73 0 -27 1 106.96 29.58 0 27 1 103.34 25.63 0 27 -1 47.20 15.19 0 -27 -1 62.03 20.91 0 27 -1 73.57 18.34 0 27 1 104.83 24.64 0 27 -2 16.02 13.34 0 -27 2 -17.21 13.47 0 -27 -2 1.90 11.64 0 -27 2 9.81 11.18 0 -27 -2 -12.82 13.92 0 27 -2 -2.90 9.74 0 27 -2 2.09 7.16 0 27 2 0.55 5.80 0 -27 3 67.80 19.95 0 -27 -3 94.40 25.22 0 -27 -3 69.62 23.36 0 27 -3 72.51 29.01 0 -27 3 73.16 25.31 0 -27 -3 70.85 17.65 0 27 3 115.72 26.48 0 27 -3 73.05 20.75 0 -27 -4 -13.68 13.04 0 -27 4 3.32 7.03 0 -27 -4 7.65 13.40 0 -27 4 -2.54 14.85 0 27 -4 -5.21 14.23 0 -27 -4 -8.73 8.77 0 27 -4 18.93 15.27 0 27 4 3.90 9.68 0 -27 -5 -9.81 14.02 0 -27 5 -13.96 13.78 0 27 -5 -12.84 19.74 0 -27 5 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17 23.41 16.48 5 6 -16 2.47 13.55 5 -6 -16 27.87 11.70 5 6 -16 25.63 17.32 5 -6 -16 2.57 8.59 -5 6 16 13.57 15.27 5 6 -15 37.00 25.42 5 -6 -15 -10.37 15.73 5 6 -15 -16.67 14.89 5 -6 -15 16.70 16.20 -5 6 15 26.30 20.37 5 6 -14 29.91 17.38 5 -6 -14 30.68 10.38 5 6 -14 32.59 14.94 5 -6 -14 16.09 9.02 -5 6 14 49.35 19.22 5 6 -13 11.60 13.42 5 -6 -13 -12.74 13.34 5 6 -13 4.56 11.79 5 -6 -13 4.61 8.70 -5 6 13 -3.13 11.28 5 6 -12 19.52 14.91 5 -6 -12 6.14 7.86 5 6 -12 15.00 7.91 5 -6 -12 42.78 18.10 5 -6 -12 29.05 14.93 -5 -6 11 25.46 13.13 -5 6 11 6.15 6.47 5 6 -11 -0.27 4.95 5 -6 -11 11.50 5.99 5 -6 -11 -0.27 10.67 -5 6 11 28.89 16.35 5 6 -11 27.74 12.06 -5 6 11 11.94 8.08 5 -6 -11 3.76 9.25 -5 6 10 79.11 19.45 -5 -6 10 96.07 22.65 -5 -6 10 89.77 23.01 5 -6 -10 68.36 19.44 -5 6 10 139.36 28.23 5 6 -10 59.28 17.41 5 6 -10 54.47 19.47 5 -6 -10 96.43 22.08 -5 6 10 104.46 21.27 -5 6 9 0.63 5.36 5 6 -9 -5.42 7.98 -5 -6 9 14.90 13.44 5 -6 -9 -4.04 9.41 -5 -6 9 3.47 7.95 5 -6 -9 15.48 10.51 -5 6 9 7.07 4.61 5 -6 -9 6.72 7.22 5 6 -9 4.85 9.20 5 6 -8 307.32 35.52 -5 -6 8 309.13 37.12 5 -6 -8 253.41 31.80 5 -6 -8 263.96 36.69 5 6 -8 317.27 37.22 5 -6 -8 253.13 32.20 5 6 -8 251.45 37.53 -5 6 7 42.37 11.12 5 6 -7 30.61 11.12 -5 -6 7 39.26 10.79 5 -6 -7 49.30 14.17 5 -6 -7 43.27 15.65 5 6 -7 31.49 11.32 -5 -6 7 7.80 4.76 5 6 -7 49.84 16.72 5 -6 -7 59.22 14.56 -5 6 6 293.70 30.43 5 6 -6 265.81 31.76 5 -6 -6 255.69 28.51 -5 -6 6 311.86 32.24 5 -6 -6 247.59 33.46 5 6 -6 285.38 34.08 -5 -6 6 235.03 32.13 5 -6 -6 309.39 30.85 5 6 -6 263.71 35.37 -5 6 5 10.46 5.42 5 6 -5 2.29 5.34 5 -6 -5 1.65 2.53 -5 -6 5 2.72 4.28 5 6 -5 11.57 8.78 5 -6 -5 9.51 7.43 -5 -6 5 7.40 6.66 5 -6 -5 12.68 6.78 5 6 -5 6.49 5.96 -5 6 4 24.63 7.86 5 -6 -4 37.47 10.58 5 6 -4 24.96 7.86 -5 -6 4 14.93 6.46 5 6 -4 23.06 8.52 5 -6 -4 36.47 10.92 -5 -6 4 22.72 10.37 5 -6 -4 21.56 7.43 -5 6 3 134.57 16.44 -5 -6 3 133.32 16.73 5 -6 -3 123.45 16.80 -5 -6 3 145.36 18.40 5 6 -3 123.69 17.66 5 6 -3 122.19 20.82 5 -6 -3 138.27 23.83 -5 -6 3 126.06 21.33 5 -6 -3 135.97 16.80 5 -6 -2 3.12 3.54 -5 6 2 -3.13 3.16 -5 -6 2 2.69 2.83 5 6 -2 0.65 2.85 -5 -6 2 -0.30 2.31 5 6 -2 4.48 5.17 5 -6 -2 -4.11 6.07 -5 -6 2 2.33 5.61 5 -6 -2 4.86 4.52 5 -6 -1 26.16 6.45 -5 -6 1 19.50 5.50 -5 6 1 23.03 5.50 5 -6 -1 22.88 5.81 5 6 -1 24.15 7.28 -5 -6 1 28.13 6.33 5 -6 -1 19.73 10.64 5 6 -1 34.49 10.29 -5 -6 1 22.31 9.27 5 -6 -1 23.79 6.37 5 -6 -1 27.63 6.79 -5 -6 0 -2.10 1.46 5 -6 0 0.05 1.44 -5 6 0 3.14 2.15 5 6 0 1.74 2.23 5 -6 0 2.18 1.86 -5 -6 0 0.13 1.63 5 6 0 -3.75 5.02 5 -6 0 0.32 2.99 5 -6 1 167.17 11.10 -5 -6 -1 144.12 11.05 5 -6 1 136.36 10.08 -5 -6 -1 147.77 12.59 5 6 1 145.48 19.07 -5 -6 -1 150.02 19.97 5 -6 1 168.55 24.44 5 6 1 94.34 22.25 5 -6 1 168.55 19.48 -5 -6 -2 55.41 6.23 -5 -6 -2 55.79 6.46 5 -6 2 48.53 12.23 5 -6 2 46.05 11.10 5 6 2 81.26 19.52 -5 -6 -3 123.18 8.57 5 6 3 108.56 15.21 5 -6 3 98.66 18.54 5 -6 3 106.60 17.21 5 6 3 110.27 23.77 -5 -6 -4 115.39 8.16 -5 -6 -4 125.74 9.20 5 6 4 139.39 15.65 5 6 4 122.26 26.77 5 6 5 124.13 11.41 -5 -6 -5 112.99 9.82 -5 -6 -5 133.27 9.46 5 6 5 128.15 13.35 5 -6 5 132.79 21.04 5 6 5 131.83 25.93 5 -6 6 86.49 7.02 5 6 6 77.16 9.78 5 -6 6 86.00 8.03 -5 -6 -6 85.44 8.64 -5 -6 -6 88.13 10.06 5 6 6 79.57 7.80 5 -6 6 60.30 15.24 5 6 6 60.14 19.53 5 -6 7 9.81 4.05 5 6 7 14.24 4.94 5 -6 7 9.20 2.55 -5 -6 -7 6.81 2.25 5 -6 7 7.87 7.83 5 -6 7 13.47 8.43 5 -6 8 13.65 4.61 5 -6 8 21.62 4.92 5 6 8 24.09 6.12 -5 6 -8 10.62 3.09 -5 -6 -8 12.58 5.21 -5 -6 -8 17.64 5.59 5 -6 8 22.81 7.88 5 6 8 -3.73 12.73 5 -6 8 10.44 9.80 5 6 9 1.26 2.37 5 -6 9 6.59 3.84 5 -6 9 8.30 4.80 -5 6 -9 7.64 3.76 -5 -6 -9 11.31 7.80 5 -6 9 -0.88 3.93 5 6 9 0.72 10.48 -5 6 -9 -4.78 12.30 5 -6 9 9.15 10.90 5 6 10 13.77 4.85 5 -6 10 21.09 7.32 5 -6 10 11.14 5.49 -5 -6 -10 24.30 8.75 -5 6 -10 7.39 5.19 5 -6 10 21.64 9.40 5 6 10 5.02 9.02 -5 6 -10 10.97 12.25 5 6 11 8.11 6.04 5 -6 11 -3.46 6.07 5 -6 11 13.18 6.56 -5 -6 -11 12.18 8.81 -5 6 -11 5.41 7.74 5 -6 11 2.52 6.58 5 6 11 -23.97 19.76 5 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7 11 9.92 9.07 5 -7 -11 19.95 13.87 -5 7 10 194.32 30.01 -5 -7 10 226.34 34.36 5 -7 -10 115.87 24.20 -5 -7 10 190.12 35.15 5 -7 -10 161.64 29.44 5 7 -10 222.29 31.27 5 7 -10 158.04 33.35 5 -7 -10 196.18 31.03 -5 7 10 185.01 30.28 -5 7 9 2.55 4.87 5 7 -9 2.34 6.21 -5 -7 9 -3.97 5.08 5 -7 -9 1.52 6.42 -5 -7 9 5.68 5.13 5 -7 -9 15.95 11.57 -5 7 9 -6.74 5.79 5 -7 -9 0.42 5.05 5 7 -9 -0.29 8.91 5 7 -8 209.83 29.50 5 -7 -8 209.03 29.12 5 -7 -8 217.63 33.36 5 7 -8 197.28 29.31 5 7 -8 264.25 37.97 5 -7 -8 220.27 28.50 -5 7 7 203.52 27.97 5 7 -7 217.81 30.36 5 -7 -7 214.58 28.10 -5 -7 7 241.49 29.93 5 -7 -7 194.06 30.80 -5 -7 7 216.08 32.18 5 7 -7 216.20 30.48 5 7 -7 192.04 32.18 5 -7 -7 186.54 24.76 -5 -7 6 681.56 50.04 -5 7 6 729.07 48.51 5 7 -6 740.32 50.51 5 -7 -6 648.07 46.31 5 -7 -6 672.09 54.77 -5 -7 6 643.23 53.62 5 7 -6 689.64 51.61 5 -7 -6 614.60 44.18 5 7 -6 733.65 62.21 -5 7 5 8.24 5.13 5 -7 -5 17.81 7.55 5 7 -5 13.07 7.40 -5 -7 5 11.43 3.60 5 7 -5 4.16 3.39 5 -7 -5 15.88 9.38 -5 -7 5 5.04 5.47 5 7 -5 14.65 7.81 5 -7 -5 1.88 2.83 -5 7 4 184.54 21.28 5 -7 -4 169.72 20.63 5 7 -4 178.59 22.36 -5 -7 4 167.00 21.56 5 7 -4 153.18 23.86 5 -7 -4 190.81 28.07 -5 -7 4 149.82 24.25 5 -7 -4 149.80 18.49 -5 7 3 69.88 12.66 5 -7 -3 45.54 10.31 -5 -7 3 46.48 11.54 -5 -7 3 68.13 12.92 5 7 -3 71.65 14.34 5 -7 -3 36.92 13.33 5 7 -3 62.43 15.88 -5 -7 3 44.45 13.54 5 -7 -3 53.92 11.09 -5 7 2 116.69 13.83 5 -7 -2 112.23 15.01 -5 -7 2 97.27 13.57 5 7 -2 127.69 17.89 5 -7 -2 118.48 18.91 -5 -7 2 119.01 16.37 5 -7 -2 86.60 18.07 5 7 -2 109.90 18.85 -5 -7 2 111.92 19.91 5 -7 -2 116.50 14.48 5 -7 -1 -0.31 2.93 -5 -7 1 1.48 2.25 -5 7 1 1.23 1.87 5 7 -1 1.80 3.41 5 -7 -1 4.31 5.20 -5 -7 1 2.11 2.92 5 7 -1 3.74 5.26 5 -7 -1 7.39 4.19 -5 -7 1 -2.99 3.44 5 -7 -1 1.90 2.63 5 -7 -1 -0.54 3.74 -5 -7 0 67.26 9.86 -5 7 0 72.01 9.00 5 -7 0 59.59 8.96 5 7 0 59.52 11.18 5 -7 0 49.32 8.96 -5 -7 0 56.41 9.60 5 7 0 52.59 11.95 5 -7 0 55.41 13.36 -5 -7 0 68.29 14.34 5 -7 0 51.35 9.98 5 -7 1 1.79 2.16 -5 -7 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8 16 -10.36 15.34 5 8 -15 34.23 16.67 5 -8 -15 -1.47 13.33 5 -8 -15 46.75 16.16 -5 8 15 29.45 15.03 5 8 -14 -7.36 13.67 5 -8 -14 1.69 7.62 5 8 -14 -4.91 8.89 5 -8 -14 -0.60 6.42 -5 8 14 2.28 10.05 5 8 -13 11.52 13.81 5 -8 -13 -15.66 16.79 5 8 -13 4.10 9.06 5 -8 -13 14.40 10.36 -5 8 13 -0.69 17.05 5 8 -12 12.78 13.27 5 -8 -12 -2.31 6.13 5 8 -12 2.33 7.37 5 -8 -12 -1.99 6.39 5 -8 -12 13.58 15.99 5 8 -11 92.35 23.42 5 -8 -11 65.64 19.26 5 8 -11 94.57 21.33 5 -8 -11 53.52 17.46 -5 8 11 75.11 20.21 5 -8 -11 77.57 22.15 -5 8 10 7.61 7.26 5 8 -10 20.30 10.74 -5 -8 10 19.30 13.20 5 -8 -10 5.85 4.92 5 8 -10 21.69 9.14 5 -8 -10 18.37 12.72 -5 8 10 -1.67 5.19 5 -8 -10 14.36 12.49 5 8 -10 17.65 10.51 -5 8 9 79.70 18.54 -5 -8 9 107.67 24.99 -5 -8 9 92.51 24.01 5 8 -9 85.13 18.88 5 -8 -9 39.80 13.20 5 8 -9 113.61 23.78 -5 8 9 64.29 17.26 -5 8 8 71.91 18.24 5 8 -8 66.17 16.27 5 -8 -8 61.17 17.49 5 -8 -8 51.01 16.89 -5 -8 8 81.89 22.17 5 8 -8 94.77 20.27 5 -8 -8 81.59 18.63 -5 8 7 169.17 25.30 5 8 -7 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-10.49 13.41 9 7 -7 28.82 13.90 9 -7 -7 29.85 12.53 9 -7 -7 54.74 24.30 9 7 -7 27.08 11.32 9 -7 -7 38.01 21.70 -9 -7 6 11.84 9.32 9 -7 -6 4.00 9.92 9 7 -6 -10.08 7.56 9 -7 -6 -1.50 10.89 9 -7 -6 3.15 10.23 9 7 -6 -18.41 15.74 9 -7 -6 0.69 10.35 -9 -7 5 12.84 10.69 9 7 -5 -11.28 9.48 9 -7 -5 7.88 9.66 9 -7 -5 22.09 16.22 9 7 -5 1.02 7.82 9 -7 -5 -9.82 9.78 9 -7 -5 -5.44 10.41 -9 -7 4 -22.14 7.98 9 7 -4 -6.50 5.01 9 -7 -4 0.21 3.69 9 -7 -4 3.06 9.58 9 7 -4 12.42 13.51 9 -7 -4 9.36 11.04 9 -7 -4 -13.34 9.28 9 -7 -3 30.47 19.89 9 7 -3 7.49 13.31 9 -7 -3 26.33 14.31 9 -7 -3 -5.65 13.57 9 7 -2 12.47 14.36 9 -7 -2 27.75 17.41 9 7 -2 17.20 18.86 9 -7 -2 -3.06 6.49 9 7 -1 32.60 17.40 9 7 -1 30.39 16.68 9 -7 -1 27.93 17.07 9 -7 -1 10.51 8.29 9 -7 0 3.23 13.86 9 7 0 3.17 10.59 9 -7 0 9.76 6.55 9 7 0 -24.41 21.44 9 -7 1 -13.07 14.92 9 7 1 -12.51 14.51 9 -7 1 14.12 10.14 9 7 1 20.45 13.38 9 -7 2 -6.94 16.35 9 7 2 0.44 7.35 9 -7 2 -2.08 7.64 9 -7 3 -21.45 20.63 9 -7 3 -1.83 7.74 9 7 3 2.45 19.27 9 -7 4 62.63 18.63 9 7 4 37.78 14.36 9 7 4 53.17 28.71 9 -7 5 -11.06 21.32 9 7 5 -36.23 32.13 9 -7 6 10.13 14.46 9 8 -8 7.36 12.63 9 8 -7 34.75 19.69 9 -8 -7 61.45 15.53 9 8 -7 26.55 14.52 -9 -8 6 -14.01 10.76 9 -8 -6 17.52 10.31 9 8 -6 5.92 7.27 9 -8 -6 -7.56 9.89 9 -8 -6 10.49 16.05 9 8 -6 9.55 10.90 -9 -8 5 30.43 12.07 9 -8 -5 18.50 8.71 9 -8 -5 7.53 10.13 9 8 -5 14.34 5.56 9 -8 -5 11.51 12.16 9 -8 -5 8.88 9.61 9 -8 -5 -8.56 10.12 -9 -8 4 -18.44 8.68 9 -8 -4 11.53 6.72 9 -8 -4 5.86 14.18 9 8 -4 24.17 17.98 9 -8 -4 42.09 16.38 9 -8 -4 14.57 9.36 9 8 -3 33.19 9.79 9 -8 -3 51.85 20.72 9 8 -3 58.47 20.11 9 -8 -3 46.49 15.55 9 -8 -3 41.37 13.43 9 -8 -2 22.69 21.40 9 8 -2 13.50 11.17 9 8 -2 26.30 18.59 9 -8 -2 13.33 7.91 9 8 -1 21.12 14.61 9 -8 -1 -0.13 7.08 9 8 -1 -11.25 17.56 9 8 0 -22.90 9.35 9 -8 0 15.45 9.12 9 8 0 -13.56 16.40 9 8 1 -1.15 9.35 9 -8 1 -4.21 6.73 9 8 2 1.24 7.82 9 8 2 2.47 14.21 9 8 3 9.37 7.27 9 8 3 46.72 27.40 9 8 4 10.39 17.12 9 -9 -7 43.09 21.83 9 9 -7 21.69 16.25 9 -9 -6 3.75 6.14 9 9 -6 -9.32 8.08 9 9 -6 -10.42 9.10 -9 -9 5 39.53 12.23 9 -9 -5 38.12 11.75 9 -9 -5 18.08 11.19 9 9 -5 44.28 14.34 9 -9 -5 40.16 24.96 9 -9 -5 26.00 10.66 -9 -9 4 14.51 8.82 9 -9 -4 16.83 6.17 9 9 -4 23.36 9.82 9 -9 -4 10.36 15.14 9 9 -4 23.62 12.66 9 -9 -4 9.32 7.84 9 9 -3 0.35 5.82 9 -9 -3 3.14 16.30 9 9 -3 -15.65 17.74 9 -9 -3 10.07 7.22 9 -9 -2 -1.54 12.85 9 9 -2 -8.27 12.77 9 -9 -2 -5.26 6.83 9 9 -1 21.73 13.12 9 -9 -1 -8.70 15.54 9 -9 -1 11.81 6.12 9 9 0 2.17 9.59 9 -9 0 37.49 21.17 9 9 1 4.36 6.70 9 9 1 -4.67 15.60 9 9 2 13.32 11.94 9 -9 2 43.24 19.78 9 9 2 17.51 11.21 9 9 3 14.54 19.45 9 -9 3 -16.19 19.26 9 9 3 19.59 16.62 9 -9 4 -16.04 19.62 9 -9 5 -19.43 21.43 9 -9 6 2.82 14.28 9 -10 -7 27.75 16.28 9 10 -7 21.71 14.61 9 -10 -6 3.85 12.20 9 -10 -6 10.43 7.81 9 10 -6 5.62 12.10 9 -10 -6 3.54 8.27 9 -10 -5 6.44 5.90 9 -10 -5 22.70 8.00 9 10 -5 29.65 11.64 9 10 -4 15.22 11.45 9 -10 -4 -14.63 13.07 9 10 -4 -22.85 16.89 9 -10 -4 7.60 7.18 9 -10 -3 3.42 2.90 9 -10 -3 9.43 4.51 9 10 -3 10.05 8.87 9 -10 -3 -7.58 12.55 9 10 -3 20.79 13.78 9 -10 -3 0.20 5.15 9 10 -2 15.83 9.42 9 -10 -2 1.57 8.86 9 10 -2 -5.88 16.29 9 -10 -1 33.03 21.83 9 10 -1 -12.29 10.33 9 10 -1 17.91 16.69 9 10 0 -2.05 10.02 9 -10 0 15.38 15.49 9 10 0 -11.95 18.29 9 10 1 8.36 9.14 9 -10 1 -2.56 16.52 9 10 1 -29.98 23.76 9 10 2 12.57 8.44 9 -10 2 18.08 15.87 9 10 2 4.43 15.69 9 10 3 -11.81 10.31 9 -10 3 -30.17 20.65 9 -10 4 -0.33 14.13 9 -10 5 -21.04 20.46 9 -10 6 18.75 16.40 9 11 -7 -30.13 11.30 9 -11 -6 49.33 20.67 9 11 -6 80.39 26.89 9 -11 -5 36.49 16.24 9 11 -5 27.31 13.15 9 -11 -5 23.48 8.29 9 -11 -4 -0.48 4.79 9 -11 -4 19.84 8.17 9 11 -4 13.71 12.39 9 11 -4 29.37 16.57 9 -11 -3 -3.68 3.16 9 -11 -3 6.39 6.15 9 11 -3 8.71 7.98 9 11 -3 -7.49 10.79 9 -11 -3 -19.49 19.18 9 11 -2 27.63 13.49 9 -11 -2 50.15 25.30 9 11 -2 29.45 26.89 9 11 -1 -0.97 7.66 9 -11 -1 -6.62 11.50 9 11 0 17.97 12.85 9 -11 0 -1.51 13.39 9 11 0 -19.77 18.02 9 11 1 -12.50 9.13 9 -11 1 -2.93 14.19 9 11 2 -12.01 11.35 9 -11 2 -14.83 14.18 9 -11 3 10.18 14.58 9 -11 4 -17.89 18.02 9 -11 5 -2.49 13.71 9 12 -7 19.70 14.63 9 -12 -6 30.84 17.67 9 12 -6 5.19 12.05 9 -12 -5 59.21 14.23 9 -12 -5 40.32 18.28 9 12 -5 62.75 21.69 9 -12 -4 0.32 6.90 9 12 -4 -1.21 7.54 9 -12 -4 0.41 5.65 9 12 -4 7.03 11.08 9 -12 -3 37.71 10.97 9 12 -3 36.11 12.21 9 12 -3 41.43 20.27 9 12 -2 -7.79 11.59 9 12 -2 25.58 25.02 9 12 -1 -6.03 9.07 9 -12 -1 -8.64 16.34 9 12 -1 30.28 19.45 9 12 0 -3.55 12.44 9 -12 0 -4.56 11.10 9 12 0 -10.98 12.84 9 12 1 12.65 9.41 9 -12 1 9.15 10.74 9 -12 2 11.56 14.96 9 13 -6 -13.03 12.25 9 -13 -5 -13.53 15.08 9 13 -5 30.35 18.21 9 -13 -4 -13.75 13.56 9 -13 -4 0.53 4.70 9 13 -3 4.09 7.65 9 -13 -3 7.57 7.22 9 -13 -3 2.27 5.13 9 13 -3 1.38 12.11 9 13 -2 -33.73 17.01 9 13 -1 43.96 7.54 9 13 0 19.74 14.62 9 13 1 9.08 11.27 9 14 -6 -22.83 19.99 9 -14 -5 -0.97 10.37 9 14 -5 -24.15 22.34 9 -14 -4 61.73 16.71 9 -14 -3 6.01 4.87 9 -14 -3 16.03 10.17 9 14 -3 5.50 10.48 9 -14 -2 1.04 3.66 9 -14 -2 1.01 3.04 9 14 -1 -2.62 14.93 9 14 0 6.52 11.46 9 14 1 15.95 11.90 9 15 -5 51.24 22.74 9 -15 -4 3.50 10.96 9 15 -4 65.64 21.55 9 -15 -3 13.47 11.56 9 15 -3 -29.43 14.14 9 -15 -2 2.06 4.36 9 -15 -2 11.43 6.42 9 15 -2 9.21 13.70 9 15 -1 2.12 10.97 9 15 0 24.11 18.64 9 15 1 10.99 10.33 9 16 -5 28.64 18.32 9 16 -4 57.81 23.45 9 -16 -3 20.73 15.52 9 -16 -2 63.05 12.64 9 16 -2 72.56 19.61 9 16 -1 -26.42 19.40 9 16 0 -3.23 15.23 9 17 -4 60.00 20.54 9 -17 -2 -3.56 8.16 9 17 -2 -0.26 11.11 9 -17 -1 6.71 4.93 9 -17 -1 -1.05 3.04 9 17 0 6.21 15.25 9 18 -4 87.64 26.47 9 18 -3 -9.16 12.32 9 -18 -1 7.35 6.75 9 18 -1 10.67 14.18 9 19 -3 19.59 15.39 9 20 -3 -4.23 11.91 9 20 -2 12.83 13.86 10 0 -5 6.16 23.84 10 0 -4 10.51 16.00 10 0 -3 32.01 19.05 10 0 -3 -17.40 25.86 10 0 -2 20.77 18.32 10 0 -2 -27.77 23.24 10 0 -1 -4.97 12.16 10 0 -1 17.99 15.04 10 0 0 11.38 13.60 10 0 0 -6.33 12.49 10 0 1 36.62 21.69 10 0 2 -57.84 33.05 10 0 3 10.45 15.07 10 0 3 9.29 16.32 10 -1 -6 -3.51 5.33 10 -1 -5 8.62 29.15 10 1 -4 40.06 25.65 10 -1 -4 -18.62 22.46 10 -1 -3 19.73 21.77 10 1 -3 1.09 11.92 10 1 -3 -12.03 24.22 10 -1 -3 -1.43 13.64 10 -1 -2 10.05 19.25 10 1 -2 24.62 15.98 10 1 -2 -6.48 14.32 10 -1 -2 -8.89 14.41 10 -1 -1 -4.72 12.16 10 1 -1 -10.39 16.00 10 1 -1 -10.82 20.75 10 -1 -1 -12.32 21.82 10 -1 0 23.38 23.75 10 1 0 9.06 12.40 10 1 0 -4.24 17.11 10 -1 0 14.37 17.57 10 -1 1 -10.35 15.86 10 1 1 15.19 21.69 10 -1 1 35.84 22.91 10 1 2 -2.16 17.39 10 1 2 -13.54 21.53 10 -1 2 -25.84 22.70 10 -2 -6 -2.67 14.51 10 -2 -5 0.88 19.94 10 2 -4 63.17 36.25 10 -2 -4 1.10 14.58 10 2 -3 16.16 13.63 10 2 -3 1.75 16.09 10 -2 -3 -8.80 20.93 10 -2 -2 22.79 17.02 10 2 -2 5.59 11.22 10 -2 -2 28.69 23.32 10 -2 -1 14.12 22.57 10 2 -1 34.44 19.43 10 -2 -1 28.31 17.47 10 -2 0 30.18 24.61 10 2 0 39.09 19.39 10 -2 0 -21.73 16.77 10 -2 1 50.08 30.25 10 2 1 24.60 18.06 10 -2 1 8.37 14.02 10 2 1 7.43 21.01 10 -2 2 34.60 24.14 10 2 2 19.88 15.78 10 2 3 -34.09 33.58 10 2 4 -5.46 25.91 10 -3 -6 -15.15 16.56 10 -3 -5 9.01 23.39 10 3 -4 -18.01 17.60 10 3 -4 42.66 36.67 10 -3 -4 31.37 25.35 10 3 -3 -14.57 15.87 10 3 -3 -17.99 15.84 10 -3 -3 -42.01 26.59 10 3 -2 13.72 15.49 10 -3 -2 18.44 12.39 10 -3 -1 -31.26 20.47 10 3 -1 -1.32 15.51 10 3 -1 4.82 17.15 10 -3 -1 14.95 11.85 10 -3 0 -34.00 24.27 10 3 0 4.29 19.07 10 -3 0 -7.38 11.24 10 -3 1 -15.00 19.27 10 3 1 -19.69 17.53 10 -3 2 -5.00 19.98 10 3 2 3.15 10.67 10 3 2 19.51 24.84 10 -3 3 -26.09 23.17 10 3 3 -92.16 40.92 10 -4 -6 -5.79 14.70 10 4 -5 -4.71 8.66 10 -4 -5 -18.21 24.50 10 4 -4 -8.06 15.73 10 -4 -4 -19.20 13.20 10 4 -3 -2.83 17.54 10 -4 -3 8.36 14.46 10 4 -2 10.88 14.42 10 -4 0 -14.90 14.15 10 -4 1 -14.24 22.46 10 4 1 18.03 18.83 10 4 1 28.72 24.57 10 -4 2 9.90 14.99 10 4 2 14.74 11.29 10 4 2 -10.59 21.05 10 -4 3 14.31 20.06 10 4 3 1.65 19.24 10 -5 -6 6.06 11.95 10 -5 -6 2.22 14.91 10 5 -5 7.53 8.06 10 5 -4 12.03 15.87 10 5 -4 19.12 24.44 10 5 -3 21.74 16.68 10 5 -3 29.66 20.76 10 5 -2 -13.46 16.83 10 5 -2 30.06 19.13 10 5 -1 16.25 22.35 10 5 0 4.58 16.32 10 5 0 -3.82 20.15 10 5 1 16.83 16.91 10 5 1 -20.14 16.47 10 -5 2 9.40 17.17 10 5 2 -14.32 26.78 10 -5 3 -5.87 15.89 10 -6 -6 -16.36 17.96 10 6 -5 7.57 7.14 10 6 -4 26.99 21.56 10 6 -4 8.61 23.53 10 6 -3 25.89 22.14 10 6 -3 -36.05 31.62 10 6 -2 25.75 20.17 10 6 -2 11.04 17.41 10 6 -1 -1.37 19.04 10 6 0 16.18 19.38 10 6 0 -1.77 24.04 10 6 1 8.25 15.02 10 6 1 33.11 25.46 10 -7 -6 -32.87 21.61 10 7 -4 42.37 32.85 10 7 -3 15.23 17.93 10 7 -3 -4.67 21.94 10 7 -2 23.53 22.78 10 7 -2 -4.45 19.99 10 7 -1 -19.39 26.30 10 7 0 16.63 19.38 10 7 1 -23.26 21.02 10 -8 -6 10.97 14.83 10 8 -3 -18.75 20.87 10 8 -2 -15.11 16.81 10 8 0 -21.17 17.82 10 -9 -5 -0.06 3.48 10 -9 -5 4.38 3.28 10 9 -3 3.48 13.37 10 9 -2 8.68 14.15 10 9 0 10.77 14.34 10 -10 -5 2.96 6.64 10 10 -3 1.23 17.28 10 10 -2 -17.39 10.86 10 10 0 33.13 17.20 10 -11 -5 -5.61 8.26 10 11 -3 20.15 17.33 10 11 -2 3.73 12.66 10 -12 -5 1.56 9.24 10 12 -2 11.93 10.76 10 13 -2 -14.36 18.09 10 14 -2 -18.74 14.64 0 0 0 0.00 0.00 TITL DM_SKP_3_145 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 7.127125 24.737425 13.820666 90.0000 101.0665 90.0000 ZERR 10.00 0.000427 0.001530 0.000857 0.0000 0.0063 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O UNIT 110.00 100.00 10.00 10.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 327 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.851 _oxdiff_exptl_absorpt_empirical_full_min 0.460