####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_2 _database_code_depnum_ccdc_archive 'CCDC 2168742' loop_ _audit_author_name _audit_author_address 'Andrej Pevec' ;Faculty of Chemistry and Chemical Technology, University of Ljubljana Slovenia ; _audit_update_record ; 2022-04-26 deposited with the CCDC. 2022-06-13 downloaded from the CCDC. ; _audit_creation_method SHELXL-2018/3 _shelx_SHELXL_version_number 2018/3 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H14 Co N13 O' _chemical_formula_weight 439.31 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' Co Co 0.3494 0.9721 '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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7052(3) _cell_length_b 8.6197(6) _cell_length_c 14.6157(8) _cell_angle_alpha 78.908(5) _cell_angle_beta 84.048(4) _cell_angle_gamma 69.181(5) _cell_volume 889.73(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3939 _cell_measurement_theta_min 2.8050 _cell_measurement_theta_max 29.8460 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.640 _exptl_crystal_F_000 448 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_absorpt_coefficient_mu 1.004 _shelx_estimated_absorpt_T_min 0.753 _shelx_estimated_absorpt_T_max 0.824 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.82097 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4933 _diffrn_reflns_number 10172 _diffrn_reflns_av_unetI/netI 0.0469 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.564 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 4062 _reflns_number_gt 3447 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'CrysAlis PRO (Agilent, 2011)' _computing_cell_refinement 'CrysAlis PRO (Agilent, 2011)' _computing_data_reduction 'CrysAlis PRO (Agilent, 2011)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material 'WinGX (Farrugia, 1999)' _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^)+(0.0189P)^2^+0.4928P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 4062 _refine_ls_number_parameters 263 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0441 _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0738 _refine_ls_wR_factor_gt 0.0672 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.070 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.0001 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 Co1 Co 0.32207(3) 0.33660(3) 0.30216(2) 0.01390(8) Uani 1 1 d . . . . . O1 O 0.16069(17) 0.30390(17) 0.22106(9) 0.0158(3) Uani 1 1 d . . . . . N1 N 0.4672(2) 0.3233(2) 0.40431(11) 0.0151(3) Uani 1 1 d . . . . . N2 N 0.2234(2) 0.2022(2) 0.39029(11) 0.0144(3) Uani 1 1 d . . . . . N3 N 0.0973(2) 0.1447(2) 0.35901(11) 0.0173(4) Uani 1 1 d . . . . . N4 N -0.0446(2) 0.2140(2) 0.11920(11) 0.0177(4) Uani 1 1 d . . . . . N5 N 0.1254(2) 0.5338(2) 0.34156(12) 0.0202(4) Uani 1 1 d . . . . . N6 N -0.0251(2) 0.5772(2) 0.30848(11) 0.0197(4) Uani 1 1 d . . . . . N7 N -0.1712(3) 0.6251(3) 0.27846(14) 0.0339(5) Uani 1 1 d . . . . . N8 N 0.4235(2) 0.4806(2) 0.20802(11) 0.0192(4) Uani 1 1 d . . . . . N9 N 0.3619(2) 0.6316(2) 0.20239(12) 0.0233(4) Uani 1 1 d . . . . . N10 N 0.3077(3) 0.7760(3) 0.19385(15) 0.0417(6) Uani 1 1 d . . . . . N11 N 0.5225(2) 0.1389(2) 0.26735(11) 0.0184(4) Uani 1 1 d . . . . . N12 N 0.5308(2) 0.1261(2) 0.18577(13) 0.0220(4) Uani 1 1 d . . . . . N13 N 0.5469(3) 0.1092(3) 0.10867(14) 0.0406(5) Uani 1 1 d . . . . . C1 C 0.6113(3) 0.3752(3) 0.40230(14) 0.0168(4) Uani 1 1 d . . . . . H1 H 0.646657 0.432730 0.345367 0.020 Uiso 1 1 calc R U . . . C2 C 0.7108(3) 0.3476(3) 0.48104(14) 0.0188(4) Uani 1 1 d . . . . . H2 H 0.813841 0.384792 0.477874 0.023 Uiso 1 1 calc R U . . . C3 C 0.6589(3) 0.2654(3) 0.56435(14) 0.0192(4) Uani 1 1 d . . . . . H3 H 0.725056 0.246593 0.619120 0.023 Uiso 1 1 calc R U . . . C4 C 0.5092(3) 0.2106(3) 0.56702(13) 0.0170(4) Uani 1 1 d . . . . . H4 H 0.470933 0.154700 0.623711 0.020 Uiso 1 1 calc R U . . . C5 C 0.4164(3) 0.2385(2) 0.48593(13) 0.0147(4) Uani 1 1 d . . . . . C6 C 0.2668(3) 0.1755(2) 0.47627(13) 0.0146(4) Uani 1 1 d . . . . . C7 C 0.1790(3) 0.0916(3) 0.55668(13) 0.0166(4) Uani 1 1 d . . . . . H7A H 0.088921 0.176943 0.589721 0.025 Uiso 1 1 calc R U . . . H7B H 0.274931 0.015377 0.599381 0.025 Uiso 1 1 calc R U . . . H7C H 0.115206 0.027141 0.533837 0.025 Uiso 1 1 calc R U . . . C8 C 0.0819(3) 0.2037(3) 0.26933(13) 0.0154(4) Uani 1 1 d . . . . . C9 C -0.0367(3) 0.1416(3) 0.21940(13) 0.0214(5) Uani 1 1 d . . . . . H9A H 0.015479 0.017228 0.226772 0.026 Uiso 1 1 calc R U . . . H9B H -0.164102 0.173182 0.247952 0.026 Uiso 1 1 calc R U . . . C10 C 0.1016(3) 0.1483(3) 0.06234(15) 0.0236(5) Uani 1 1 d . . . . . H10 H 0.205239 0.054637 0.086206 0.028 Uiso 1 1 calc R U . . . C11 C 0.0995(3) 0.2184(3) -0.03086(15) 0.0293(5) Uani 1 1 d . . . . . H11 H 0.201979 0.173472 -0.071626 0.035 Uiso 1 1 calc R U . . . C12 C -0.0517(3) 0.3534(3) -0.06443(15) 0.0308(6) Uani 1 1 d . . . . . H12 H -0.054611 0.401473 -0.128696 0.037 Uiso 1 1 calc R U . . . C13 C -0.1985(3) 0.4187(3) -0.00486(16) 0.0305(5) Uani 1 1 d . . . . . H13 H -0.302932 0.512783 -0.027461 0.037 Uiso 1 1 calc R U . . . C14 C -0.1930(3) 0.3466(3) 0.08778(15) 0.0250(5) Uani 1 1 d . . . . . H14 H -0.293983 0.390623 0.129510 0.030 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 Co1 0.01411(14) 0.01481(15) 0.01302(13) -0.00084(10) -0.00240(10) -0.00549(11) O1 0.0150(7) 0.0180(8) 0.0147(7) -0.0003(6) -0.0036(5) -0.0067(6) N1 0.0146(8) 0.0137(8) 0.0166(8) -0.0019(7) -0.0032(6) -0.0040(7) N2 0.0127(8) 0.0159(9) 0.0158(8) -0.0024(7) -0.0015(6) -0.0062(7) N3 0.0162(8) 0.0237(10) 0.0149(8) -0.0031(7) -0.0021(6) -0.0103(8) N4 0.0190(8) 0.0240(10) 0.0136(8) -0.0031(7) -0.0043(7) -0.0109(8) N5 0.0186(9) 0.0200(10) 0.0225(9) -0.0073(7) -0.0028(7) -0.0048(8) N6 0.0201(9) 0.0189(10) 0.0188(9) -0.0048(7) 0.0033(7) -0.0052(8) N7 0.0171(9) 0.0414(13) 0.0377(12) -0.0108(10) -0.0036(8) -0.0008(9) N8 0.0210(9) 0.0186(10) 0.0183(9) -0.0005(7) -0.0009(7) -0.0085(8) N9 0.0294(10) 0.0237(11) 0.0171(9) 0.0011(8) -0.0023(7) -0.0113(9) N10 0.0638(15) 0.0187(11) 0.0363(12) 0.0030(9) 0.0004(11) -0.0111(11) N11 0.0183(8) 0.0164(9) 0.0189(9) -0.0045(7) -0.0029(7) -0.0027(7) N12 0.0174(9) 0.0211(10) 0.0263(10) -0.0054(8) 0.0001(7) -0.0048(8) N13 0.0429(12) 0.0503(15) 0.0270(11) -0.0179(10) 0.0040(9) -0.0098(11) C1 0.0152(9) 0.0155(10) 0.0194(10) -0.0036(8) -0.0009(8) -0.0046(9) C2 0.0149(9) 0.0165(11) 0.0260(11) -0.0068(8) -0.0037(8) -0.0041(9) C3 0.0189(10) 0.0181(11) 0.0191(10) -0.0038(8) -0.0076(8) -0.0022(9) C4 0.0192(10) 0.0145(10) 0.0153(9) -0.0025(8) -0.0029(8) -0.0027(9) C5 0.0152(9) 0.0110(10) 0.0161(9) -0.0021(7) -0.0021(7) -0.0018(8) C6 0.0154(9) 0.0125(10) 0.0141(9) -0.0021(7) -0.0017(7) -0.0025(8) C7 0.0164(9) 0.0206(11) 0.0133(9) -0.0008(8) -0.0019(7) -0.0074(9) C8 0.0120(9) 0.0164(10) 0.0174(9) -0.0035(8) -0.0020(7) -0.0037(8) C9 0.0244(11) 0.0312(13) 0.0136(9) 0.0008(9) -0.0039(8) -0.0170(10) C10 0.0223(11) 0.0227(12) 0.0246(11) -0.0046(9) -0.0017(9) -0.0058(10) C11 0.0340(13) 0.0351(14) 0.0205(11) -0.0100(10) 0.0058(9) -0.0129(12) C12 0.0429(14) 0.0371(15) 0.0166(11) -0.0008(10) -0.0069(10) -0.0192(13) C13 0.0292(12) 0.0309(14) 0.0292(12) 0.0011(10) -0.0132(10) -0.0074(11) C14 0.0179(10) 0.0308(13) 0.0269(11) -0.0069(10) -0.0030(9) -0.0075(10) _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 Co1 N2 1.8516(15) . ? Co1 N1 1.9189(16) . ? Co1 O1 1.9272(13) . ? Co1 N11 1.9615(17) . ? Co1 N8 1.9632(16) . ? Co1 N5 1.9704(18) . ? O1 C8 1.289(2) . ? N1 C1 1.333(2) . ? N1 C5 1.372(2) . ? N2 C6 1.291(2) . ? N2 N3 1.386(2) . ? N3 C8 1.313(2) . ? N4 C14 1.343(3) . ? N4 C10 1.347(3) . ? N4 C9 1.476(2) . ? N5 N6 1.206(2) . ? N6 N7 1.155(2) . ? N8 N9 1.205(2) . ? N9 N10 1.149(3) . ? N11 N12 1.211(2) . ? N12 N13 1.152(3) . ? C1 C2 1.384(3) . ? C1 H1 0.9500 . ? C2 C3 1.383(3) . ? C2 H2 0.9500 . ? C3 C4 1.388(3) . ? C3 H3 0.9500 . ? C4 C5 1.385(3) . ? C4 H4 0.9500 . ? C5 C6 1.467(3) . ? C6 C7 1.490(2) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.514(3) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.379(3) . ? C10 H10 0.9500 . ? C11 C12 1.374(3) . ? C11 H11 0.9500 . ? C12 C13 1.374(3) . ? C12 H12 0.9500 . ? C13 C14 1.375(3) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Co1 N1 82.77(7) . . ? N2 Co1 O1 82.67(6) . . ? N1 Co1 O1 165.12(6) . . ? N2 Co1 N11 91.46(7) . . ? N1 Co1 N11 88.11(7) . . ? O1 Co1 N11 89.19(6) . . ? N2 Co1 N8 179.26(7) . . ? N1 Co1 N8 97.82(7) . . ? O1 Co1 N8 96.75(6) . . ? N11 Co1 N8 88.99(7) . . ? N2 Co1 N5 87.89(7) . . ? N1 Co1 N5 89.77(7) . . ? O1 Co1 N5 92.77(6) . . ? N11 Co1 N5 177.84(7) . . ? N8 Co1 N5 91.68(7) . . ? C8 O1 Co1 107.50(11) . . ? C1 N1 C5 119.57(16) . . ? C1 N1 Co1 128.07(13) . . ? C5 N1 Co1 112.20(12) . . ? C6 N2 N3 124.29(15) . . ? C6 N2 Co1 119.13(13) . . ? N3 N2 Co1 116.46(12) . . ? C8 N3 N2 106.80(15) . . ? C14 N4 C10 121.83(18) . . ? C14 N4 C9 119.51(17) . . ? C10 N4 C9 118.62(17) . . ? N6 N5 Co1 117.64(14) . . ? N7 N6 N5 177.0(2) . . ? N9 N8 Co1 120.65(14) . . ? N10 N9 N8 177.2(2) . . ? N12 N11 Co1 114.92(14) . . ? N13 N12 N11 176.9(2) . . ? N1 C1 C2 121.71(17) . . ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 . . ? C3 C2 C1 119.42(18) . . ? C3 C2 H2 120.3 . . ? C1 C2 H2 120.3 . . ? C2 C3 C4 119.24(18) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C5 C4 C3 119.10(17) . . ? C5 C4 H4 120.4 . . ? C3 C4 H4 120.4 . . ? N1 C5 C4 120.93(17) . . ? N1 C5 C6 113.83(16) . . ? C4 C5 C6 125.16(17) . . ? N2 C6 C5 111.35(16) . . ? N2 C6 C7 125.31(17) . . ? C5 C6 C7 123.34(16) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O1 C8 N3 126.41(18) . . ? O1 C8 C9 118.35(16) . . ? N3 C8 C9 115.21(16) . . ? N4 C9 C8 111.10(15) . . ? N4 C9 H9A 109.4 . . ? C8 C9 H9A 109.4 . . ? N4 C9 H9B 109.4 . . ? C8 C9 H9B 109.4 . . ? H9A C9 H9B 108.0 . . ? N4 C10 C11 119.4(2) . . ? N4 C10 H10 120.3 . . ? C11 C10 H10 120.3 . . ? C12 C11 C10 119.6(2) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C11 C12 C13 119.8(2) . . ? C11 C12 H12 120.1 . . ? C13 C12 H12 120.1 . . ? C12 C13 C14 119.4(2) . . ? C12 C13 H13 120.3 . . ? C14 C13 H13 120.3 . . ? N4 C14 C13 119.9(2) . . ? N4 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Co1 N2 C6 8.19(15) . . . . ? O1 Co1 N2 C6 -174.91(16) . . . . ? N11 Co1 N2 C6 96.10(16) . . . . ? N5 Co1 N2 C6 -81.84(16) . . . . ? N1 Co1 N2 N3 -175.55(15) . . . . ? O1 Co1 N2 N3 1.36(13) . . . . ? N11 Co1 N2 N3 -87.64(14) . . . . ? N5 Co1 N2 N3 94.42(14) . . . . ? C6 N2 N3 C8 176.58(19) . . . . ? Co1 N2 N3 C8 0.5(2) . . . . ? C5 N1 C1 C2 -0.7(3) . . . . ? Co1 N1 C1 C2 -175.78(15) . . . . ? N1 C1 C2 C3 -0.6(3) . . . . ? C1 C2 C3 C4 0.7(3) . . . . ? C2 C3 C4 C5 0.5(3) . . . . ? C1 N1 C5 C4 2.0(3) . . . . ? Co1 N1 C5 C4 177.77(15) . . . . ? C1 N1 C5 C6 -174.76(17) . . . . ? Co1 N1 C5 C6 1.0(2) . . . . ? C3 C4 C5 N1 -1.9(3) . . . . ? C3 C4 C5 C6 174.49(19) . . . . ? N3 N2 C6 C5 174.70(17) . . . . ? Co1 N2 C6 C5 -9.3(2) . . . . ? N3 N2 C6 C7 -5.2(3) . . . . ? Co1 N2 C6 C7 170.78(15) . . . . ? N1 C5 C6 N2 5.0(2) . . . . ? C4 C5 C6 N2 -171.55(19) . . . . ? N1 C5 C6 C7 -175.10(17) . . . . ? C4 C5 C6 C7 8.3(3) . . . . ? Co1 O1 C8 N3 4.7(2) . . . . ? Co1 O1 C8 C9 -173.38(15) . . . . ? N2 N3 C8 O1 -3.7(3) . . . . ? N2 N3 C8 C9 174.46(17) . . . . ? C14 N4 C9 C8 -99.4(2) . . . . ? C10 N4 C9 C8 78.1(2) . . . . ? O1 C8 C9 N4 -1.3(3) . . . . ? N3 C8 C9 N4 -179.65(17) . . . . ? C14 N4 C10 C11 -0.2(3) . . . . ? C9 N4 C10 C11 -177.68(19) . . . . ? N4 C10 C11 C12 -0.3(3) . . . . ? C10 C11 C12 C13 0.7(4) . . . . ? C11 C12 C13 C14 -0.6(4) . . . . ? C10 N4 C14 C13 0.2(3) . . . . ? C9 N4 C14 C13 177.7(2) . . . . ? C12 C13 C14 N4 0.2(3) . . . . ? _refine_diff_density_max 0.357 _refine_diff_density_min -0.380 _refine_diff_density_rms 0.070 _shelx_res_file ; TITL moc217_a.res in P-1 shelx.res created by SHELXL-2018/3 at 11:33:37 on 08-Jun-2021 CELL 0.71073 7.7052 8.6197 14.6157 78.908 84.048 69.181 ZERR 2.00 0.0003 0.0006 0.0008 0.005 0.004 0.005 LATT 1 SFAC C H CO N O UNIT 28 28 2 26 2 MERG 2 SHEL 50 0.77 FMAP 2 PLAN 30 SIZE 0.200 0.300 0.300 TEMP -123 ACTA BOND $H CONF L.S. 10 WGHT 0.018900 0.492800 FVAR 6.41353 CO1 3 0.322070 0.336603 0.302157 11.00000 0.01411 0.01481 = 0.01302 -0.00084 -0.00240 -0.00549 O1 5 0.160687 0.303903 0.221061 11.00000 0.01504 0.01801 = 0.01471 -0.00029 -0.00355 -0.00666 N1 4 0.467201 0.323308 0.404314 11.00000 0.01456 0.01372 = 0.01659 -0.00191 -0.00318 -0.00401 N2 4 0.223436 0.202159 0.390288 11.00000 0.01272 0.01591 = 0.01578 -0.00237 -0.00146 -0.00621 N3 4 0.097340 0.144685 0.359009 11.00000 0.01619 0.02372 = 0.01493 -0.00306 -0.00205 -0.01028 N4 4 -0.044557 0.213990 0.119196 11.00000 0.01902 0.02403 = 0.01364 -0.00312 -0.00425 -0.01086 N5 4 0.125369 0.533796 0.341564 11.00000 0.01862 0.02001 = 0.02254 -0.00733 -0.00280 -0.00478 N6 4 -0.025054 0.577227 0.308484 11.00000 0.02013 0.01887 = 0.01880 -0.00477 0.00329 -0.00525 N7 4 -0.171196 0.625086 0.278462 11.00000 0.01709 0.04142 = 0.03774 -0.01075 -0.00358 -0.00078 N8 4 0.423499 0.480608 0.208019 11.00000 0.02102 0.01857 = 0.01828 -0.00049 -0.00089 -0.00849 N9 4 0.361911 0.631570 0.202387 11.00000 0.02937 0.02367 = 0.01715 0.00110 -0.00231 -0.01129 N10 4 0.307702 0.775985 0.193847 11.00000 0.06378 0.01869 = 0.03627 0.00300 0.00043 -0.01108 N11 4 0.522481 0.138913 0.267347 11.00000 0.01834 0.01641 = 0.01886 -0.00446 -0.00286 -0.00266 N12 4 0.530783 0.126123 0.185772 11.00000 0.01737 0.02106 = 0.02632 -0.00541 0.00008 -0.00475 N13 4 0.546917 0.109219 0.108669 11.00000 0.04292 0.05033 = 0.02704 -0.01791 0.00397 -0.00979 C1 1 0.611299 0.375246 0.402302 11.00000 0.01518 0.01550 = 0.01937 -0.00360 -0.00087 -0.00461 AFIX 43 H1 2 0.646657 0.432730 0.345367 11.00000 -1.20000 AFIX 0 C2 1 0.710824 0.347605 0.481039 11.00000 0.01492 0.01653 = 0.02601 -0.00680 -0.00367 -0.00409 AFIX 43 H2 2 0.813841 0.384792 0.477874 11.00000 -1.20000 AFIX 0 C3 1 0.658947 0.265368 0.564353 11.00000 0.01887 0.01805 = 0.01906 -0.00382 -0.00758 -0.00223 AFIX 43 H3 2 0.725056 0.246593 0.619120 11.00000 -1.20000 AFIX 0 C4 1 0.509228 0.210602 0.567023 11.00000 0.01922 0.01448 = 0.01528 -0.00250 -0.00294 -0.00274 AFIX 43 H4 2 0.470933 0.154700 0.623711 11.00000 -1.20000 AFIX 0 C5 1 0.416405 0.238545 0.485932 11.00000 0.01515 0.01097 = 0.01612 -0.00215 -0.00207 -0.00184 C6 1 0.266848 0.175531 0.476272 11.00000 0.01537 0.01252 = 0.01412 -0.00207 -0.00167 -0.00252 C7 1 0.178957 0.091564 0.556683 11.00000 0.01641 0.02059 = 0.01327 -0.00077 -0.00193 -0.00745 AFIX 137 H7A 2 0.088921 0.176943 0.589721 11.00000 -1.50000 H7B 2 0.274931 0.015377 0.599381 11.00000 -1.50000 H7C 2 0.115206 0.027141 0.533837 11.00000 -1.50000 AFIX 0 C8 1 0.081881 0.203735 0.269331 11.00000 0.01199 0.01638 = 0.01742 -0.00349 -0.00198 -0.00372 C9 1 -0.036743 0.141560 0.219405 11.00000 0.02441 0.03119 = 0.01362 0.00079 -0.00390 -0.01699 AFIX 23 H9A 2 0.015479 0.017228 0.226772 11.00000 -1.20000 H9B 2 -0.164102 0.173182 0.247952 11.00000 -1.20000 AFIX 0 C10 1 0.101612 0.148333 0.062336 11.00000 0.02228 0.02271 = 0.02462 -0.00464 -0.00168 -0.00578 AFIX 43 H10 2 0.205239 0.054637 0.086206 11.00000 -1.20000 AFIX 0 C11 1 0.099473 0.218363 -0.030856 11.00000 0.03403 0.03510 = 0.02051 -0.01004 0.00578 -0.01292 AFIX 43 H11 2 0.201979 0.173472 -0.071626 11.00000 -1.20000 AFIX 0 C12 1 -0.051656 0.353381 -0.064432 11.00000 0.04294 0.03714 = 0.01662 -0.00076 -0.00685 -0.01920 AFIX 43 H12 2 -0.054611 0.401473 -0.128696 11.00000 -1.20000 AFIX 0 C13 1 -0.198502 0.418692 -0.004862 11.00000 0.02916 0.03095 = 0.02917 0.00109 -0.01322 -0.00745 AFIX 43 H13 2 -0.302932 0.512783 -0.027461 11.00000 -1.20000 AFIX 0 C14 1 -0.192952 0.346627 0.087780 11.00000 0.01787 0.03077 = 0.02691 -0.00685 -0.00302 -0.00746 AFIX 43 H14 2 -0.293983 0.390623 0.129510 11.00000 -1.20000 AFIX 0 HKLF 4 REM moc217_a.res in P-1 REM wR2 = 0.0738, GooF = S = 1.070, Restrained GooF = 1.070 for all data REM R1 = 0.0333 for 3447 Fo > 4sig(Fo) and 0.0441 for all 4062 data REM 263 parameters refined using 0 restraints END WGHT 0.0189 0.4905 REM Highest difference peak 0.357, deepest hole -0.380, 1-sigma level 0.070 Q1 1 0.3480 0.2057 0.4879 11.00000 0.05 0.36 Q2 1 0.2204 0.1376 0.5134 11.00000 0.05 0.35 Q3 1 0.1263 0.1406 0.3173 11.00000 0.05 0.30 Q4 1 0.0328 -0.0020 0.0898 11.00000 0.05 0.29 Q5 1 0.2329 0.2816 0.3464 11.00000 0.05 0.28 Q6 1 0.3959 0.2406 0.3382 11.00000 0.05 0.28 Q7 1 -0.1473 0.7142 0.2561 11.00000 0.05 0.27 Q8 1 -0.0375 0.1842 0.1694 11.00000 0.05 0.26 Q9 1 -0.0847 0.4045 -0.0324 11.00000 0.05 0.26 Q10 1 -0.2769 0.7385 0.2944 11.00000 0.05 0.26 Q11 1 0.1153 0.2616 0.2437 11.00000 0.05 0.26 Q12 1 0.4637 0.2276 0.2908 11.00000 0.05 0.26 Q13 1 0.6473 0.3332 0.5235 11.00000 0.05 0.25 Q14 1 0.4332 0.3103 0.4426 11.00000 0.05 0.25 Q15 1 0.4339 0.2598 0.5307 11.00000 0.05 0.25 Q16 1 -0.1146 0.0823 0.5674 11.00000 0.05 0.24 Q17 1 0.5747 0.7688 0.1597 11.00000 0.05 0.24 Q18 1 0.3730 0.3375 0.3834 11.00000 0.05 0.24 Q19 1 0.0512 0.0780 0.5563 11.00000 0.05 0.24 Q20 1 0.0561 0.5021 0.3410 11.00000 0.05 0.24 Q21 1 0.0053 0.2090 0.2436 11.00000 0.05 0.24 Q22 1 0.6400 0.1338 0.2906 11.00000 0.05 0.24 Q23 1 0.1660 0.1750 0.3809 11.00000 0.05 0.24 Q24 1 0.5626 0.2641 0.5690 11.00000 0.05 0.23 Q25 1 0.0956 0.2145 0.0212 11.00000 0.05 0.23 Q26 1 0.5127 0.3624 0.4002 11.00000 0.05 0.23 Q27 1 0.5256 0.4960 0.2313 11.00000 0.05 0.23 Q28 1 0.0520 0.1567 0.2391 11.00000 0.05 0.22 Q29 1 -0.2887 0.6387 0.2841 11.00000 0.05 0.22 Q30 1 -0.3620 0.5560 0.0161 11.00000 0.05 0.22 ; _shelx_res_checksum 89244 _shelx_hkl_file ; 0 0 -2 90059.8 2112.78 1 0 0 2 88843.8 2155.54 5 0 0 2 85599.6 2150.67 3 0 0 2 89273.6 2184.04 4 0 0 -3 15527.5 610.037 1 0 0 3 16182.5 663.902 5 0 0 3 15073.3 645.102 3 0 0 3 15214.7 667.859 4 0 0 4 41987.8 1375.12 5 0 0 -4 40200.1 1360.80 3 0 0 4 41541.3 1418.69 4 0 0 4 39911.3 1362.00 3 0 0 5 13369.4 736.260 5 0 0 -5 12724.6 704.327 5 0 0 5 11975.4 725.844 4 0 0 5 12207.5 707.017 3 0 0 -5 13358.5 730.235 3 0 0 -6 5585.87 485.821 5 0 0 6 4877.08 485.797 5 0 0 -6 5895.22 518.125 3 0 0 6 5080.22 503.305 4 0 0 6 5180.02 486.220 3 0 0 -7 450.475 219.970 3 0 0 7 691.553 198.658 3 0 0 7 1000.97 258.109 5 0 0 7 517.080 178.594 4 0 0 8 52737.9 2055.24 5 0 0 8 52667.2 2133.16 4 0 0 8 50809.0 2029.17 3 0 0 -8 50321.0 2001.39 3 0 0 -9 106.862 170.086 3 0 0 9 93.6349 119.276 5 0 0 9 238.115 154.221 4 0 0 10 114396. 3814.61 5 0 0 -10 119099. 3801.96 3 0 0 -11 4213.04 628.753 3 0 0 11 3499.75 570.059 5 0 0 12 31727.4 1861.96 5 0 0 -12 31467.0 1804.60 3 0 0 -13 1701.73 454.884 3 0 0 13 1678.98 512.004 5 0 0 -14 5772.11 839.601 3 0 0 14 4663.51 756.565 5 0 0 -15 2139.66 524.274 3 0 0 15 1773.24 588.570 5 0 0 -16 1637.38 572.792 3 0 0 16 1472.14 473.033 5 0 0 -17 2414.85 677.875 3 0 0 17 1513.56 529.646 5 0 0 -18 1251.71 469.349 3 0 0 18 1281.39 635.102 5 0 0 -19 451.013 431.041 3 0 0 19-14.5358 367.226 5 0 1 -19 2054.62 632.544 3 0 1 -18 8962.62 1192.47 3 0 -1 18 9029.86 1288.95 5 0 1 -17 51.4489 272.877 3 0 -1 17 28.7261 356.106 5 0 -1 16 9236.96 1191.30 5 0 1 -16 9052.03 1129.93 3 0 1 -15 1371.89 479.689 3 0 -1 15 1460.09 533.344 5 0 1 -14 200.994 111.087 2 0 1 -14 578.057 326.069 3 0 -1 14 722.527 357.646 5 0 1 -13 3336.52 372.445 2 0 1 -13 3121.70 617.076 3 0 -1 13 3054.23 602.332 5 0 1 -12 33638.6 1310.31 2 0 -1 12 30702.9 1880.58 5 0 1 -12 33824.0 1891.57 3 0 1 -11 121508. 3313.84 2 0 -1 11 131406. 4278.88 5 0 1 -11 123879. 4122.30 3 0 1 -10 71254.4 2108.53 2 0 -1 10 74358.0 2855.25 5 0 1 -10 72043.8 2765.54 3 0 1 -9 4529.63 370.565 2 0 -1 9 5090.47 619.498 5 0 -1 9 4715.46 604.425 4 0 -1 9 4749.46 592.880 3 0 1 -9 5155.99 619.582 3 0 1 -8 16028.7 716.327 2 0 1 -8 17117.4 980.961 1 0 -1 8 16877.5 1087.29 5 0 -1 8 15401.1 1031.95 3 0 1 -8 17209.4 1076.53 3 0 1 -7 39787.0 1235.97 2 0 1 -7 37325.0 1517.66 1 0 -1 7 40514.3 1698.89 5 0 1 -7 40298.3 1663.72 3 0 -1 7 39092.5 1657.26 3 0 1 -6 110648. 2780.12 2 0 1 -6 115250. 3157.03 1 0 -1 6 118098. 3347.60 5 0 -1 6 115369. 3320.27 3 0 1 -6 116317. 3304.83 3 0 -1 5 2764.95 321.483 1 0 1 -5 3077.48 326.048 1 0 1 -5 2543.80 208.651 2 0 -1 5 3018.25 349.305 3 0 1 -5 2842.89 345.565 3 0 -1 4 10581.7 599.833 1 0 1 -4 11154.7 589.882 1 0 1 -4 11274.5 448.034 2 0 -1 4 10810.8 630.525 3 0 1 -4 12340.2 670.624 3 0 1 -3 140013. 3363.11 1 0 -1 3 140365. 3400.57 1 0 1 -3 137250. 3158.92 2 0 -1 3 136731. 3145.14 2 0 1 -3 139874. 3457.37 3 0 -1 3 138238. 3444.77 3 0 1 -2 7560.19 384.350 1 0 -1 2 6427.60 371.469 1 0 1 -2 7224.30 310.296 2 0 -1 2 7214.33 306.768 2 0 -1 2 6838.39 398.452 3 0 1 -2 7137.24 415.312 3 0 -1 1 358375. 7884.87 1 0 1 -1 372537. 7862.97 1 0 -1 1 353542. 7804.55 2 0 -1 1 356336. 7937.15 3 0 -1 0 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612.444 1 1 -3 7 5966.87 342.679 2 -1 3 -7 7088.87 802.599 3 -1 3 -8 40359.9 1741.37 1 -1 3 -8 44058.9 2155.92 3 -1 3 -9 77766.6 2733.49 1 -1 3 -9 75868.4 3143.94 3 -1 3 -10 66872.8 2568.20 1 -1 3 -10 67450.2 2999.34 3 -1 3 -11 967.612 442.820 3 1 -3 11 898.219 362.796 5 -1 3 -12 750.111 392.025 3 1 -3 12 770.354 386.849 5 -1 3 -13 2702.18 658.942 3 1 -3 13 2301.31 584.893 5 1 -3 14 9991.20 1194.05 5 -1 3 -14 13240.1 1418.65 3 -1 3 -15 5203.83 921.599 3 1 -3 15 6668.57 1044.68 5 1 -3 16 13029.7 1525.86 5 -1 3 -16 11420.6 1404.30 3 -1 3 -17 7979.82 1264.74 3 1 -3 17 11489.7 1471.84 5 1 -2 -19 585.284 402.650 3 1 -2 -18 235.327 266.987 3 -1 2 18-3.55848 335.370 5 -1 2 17 12090.0 1433.59 5 1 -2 -17 11656.1 1305.38 3 1 -2 -16 6030.67 895.623 3 -1 2 16 8854.19 1185.89 5 1 -2 -15 7083.30 956.526 3 -1 2 15 6387.11 977.889 5 1 -2 -14 6823.55 886.176 3 -1 2 14 6840.12 963.918 5 1 -2 -13 4224.77 695.233 3 -1 2 13 3757.55 703.575 5 -1 2 12 147118. 5037.03 5 1 -2 -12 158070. 4997.43 4 1 -2 -12 148226. 4794.57 3 1 -2 -11 1238.67 382.528 3 -1 2 11 1393.06 452.886 5 1 -2 -11 1104.71 377.247 4 -1 2 10 12196.0 1069.76 5 1 -2 -10 12400.4 988.970 3 1 -2 -10 11508.8 990.193 4 -1 2 9 37395.9 1613.65 1 -1 2 9 34616.0 1811.25 5 1 -2 -9 36385.1 1791.71 4 -1 2 8 8702.57 817.242 5 -1 2 8 8490.52 817.134 4 1 -2 -8 7819.56 746.025 4 -1 2 7 34124.4 1366.32 1 -1 2 7 34380.6 1677.51 4 -1 2 7 33865.2 1622.57 5 1 -2 -7 33332.9 1574.28 4 -1 2 6 21562.5 1214.50 5 -1 2 6 22346.5 1252.72 4 -1 2 6 23368.1 1010.26 1 -1 2 5 6840.53 622.762 5 -1 2 5 8415.76 701.311 4 -1 2 4 49756.9 1842.92 5 -1 2 4 49494.1 1867.77 4 -1 2 3 19016.9 1012.32 4 -1 2 3 18509.6 971.849 5 -1 2 2 999999. 22009.0 4 1 -2 -1 611544. 14010.2 3 -1 2 1 602401. 13976.9 4 -1 2 1 630489. 13367.3 1 1 -2 0 21326.7 1053.35 3 -1 2 0 21246.6 682.067 1 1 -2 0 20518.2 691.020 1 -1 2 0 20657.5 1021.77 4 1 -2 1 11651.1 526.365 1 -1 2 -1 12475.7 500.836 1 1 -2 1 12209.2 773.578 3 1 -2 2 11250.3 564.786 1 -1 2 -2 11533.8 519.279 1 1 -2 2 10453.0 731.858 3 -1 2 -3 2991.05 280.723 1 1 -2 3 2939.09 300.586 1 1 -2 3 3383.77 419.061 3 -1 2 -4 1795.71 246.885 1 1 -2 4 1894.73 268.424 1 1 -2 4 2056.29 333.101 3 -1 2 -4 2058.72 358.009 3 1 -2 4 1861.51 174.978 2 1 -2 5 31655.2 1288.70 1 -1 2 -5 31952.5 1227.83 1 1 -2 5 31003.5 886.907 2 -1 2 -5 31111.4 1497.17 3 1 -2 5 29298.3 1433.36 3 -1 2 -6 3110.42 375.898 1 1 -2 6 3743.03 430.002 1 -1 2 -6 3569.10 513.841 3 1 -2 6 3938.46 502.380 3 1 -2 7 447.831 203.097 1 -1 2 -7 482.679 193.810 1 -1 2 -7 591.453 300.875 3 1 -2 7 874.743 254.343 3 1 -2 8 23662.5 1288.38 1 -1 2 -8 23278.6 1210.36 1 -1 2 -8 24870.8 1479.92 3 -1 2 -9 32286.3 1795.03 3 1 -2 10 10869.0 1002.57 5 -1 2 -10 10680.8 1042.55 3 1 -2 11 34299.4 1936.34 5 -1 2 -11 34098.8 1998.04 3 -1 2 -12 2003.96 562.396 3 1 -2 12 2000.32 513.095 5 1 -2 13 20874.1 1609.80 5 -1 2 -13 19630.2 1615.09 3 -1 2 -14 7482.14 1045.53 3 1 -2 14 6696.63 973.753 5 -1 2 -15 4740.19 876.452 3 1 -2 15 4583.39 804.218 5 -1 2 -16 6242.78 1012.38 3 1 -2 16 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23790.8 1210.12 2 2 4 -1 21658.4 1232.53 1 -2 -4 1 24050.4 1033.22 4 -2 -4 1 22216.1 1009.53 3 -2 -4 0 13341.9 777.671 3 -2 -4 0 17058.6 990.258 2 2 4 0 14955.9 995.244 1 -2 -4 0 16747.4 1038.90 1 -2 -4 0 15956.2 788.345 4 -2 -4 -1 1012.93 248.943 2 2 4 1 522.713 284.374 1 -2 -4 -1 655.743 167.629 4 2 4 1 597.346 172.561 4 -2 -4 -2 56658.3 2030.37 2 2 4 2 52586.6 1786.61 4 -2 -4 -2 50110.1 1710.32 4 2 4 2 51954.4 2043.36 1 -2 -4 -3 95076.7 2962.49 2 2 4 3 90247.8 2994.73 1 -2 -4 -3 92312.1 2670.34 4 2 4 3 88385.4 2699.53 4 -2 -4 -4 16169.3 891.913 5 2 4 4 17006.5 952.516 4 -2 -4 -4 17545.4 934.653 4 -2 -4 -5 97829.2 2943.54 5 2 4 5 101940. 3135.19 4 -2 -4 -5 103583. 3068.19 4 2 4 6 25760.9 1332.56 4 -2 -4 -6 23568.6 1151.14 5 2 4 7 60651.9 2230.92 5 -2 -4 -7 57271.3 2052.56 5 2 4 7 59030.5 2318.90 4 2 4 8 47680.5 2146.54 4 2 4 8 50615.3 2064.86 5 -2 -4 -8 51702.0 2130.29 3 -2 -4 -8 49785.6 2120.48 4 2 4 9 6995.59 726.684 5 -2 -4 -9 7216.51 661.767 5 -2 -4 -9 7310.15 777.369 4 -2 -4 -9 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2 10173.9 832.703 2 2 5 -2 8358.90 810.504 1 -2 -5 2 10068.5 905.959 1 -2 -5 2 10060.2 765.920 4 -2 -5 2 8030.92 672.137 3 2 5 -1 606.669 359.711 1 -2 -5 1 796.133 277.619 1 -2 -5 1 622.705 218.634 2 -2 -5 1 719.487 218.458 3 -2 -5 1 767.608 252.886 4 -2 -5 0 525.657 253.465 1 2 5 0 583.392 335.232 1 -2 -5 0 903.349 244.190 2 -2 -5 0 758.299 234.048 3 -2 -5 0 869.394 234.384 4 -2 -5 -1 2079.03 376.226 2 2 5 1 2106.30 429.229 1 -2 -5 -1 2263.66 369.478 3 -2 -5 -1 2416.35 357.094 4 2 5 1 2479.72 377.868 4 -2 -5 -2 40705.9 1809.76 2 -2 -5 -2 40028.9 1598.66 4 2 5 2 37271.3 1610.56 4 2 5 2 37131.2 1798.51 1 -2 -5 -3 10771.4 874.726 2 2 5 3 9824.01 872.385 1 2 5 3 10139.9 784.651 4 -2 -5 -3 8937.01 698.409 4 2 5 4 11752.1 978.440 1 2 5 4 12374.9 896.177 4 2 5 5 2159.41 386.121 4 2 5 6 56538.0 2295.46 4 2 5 7 37503.4 1872.61 4 -2 -5 -7 38651.7 1804.30 4 -2 -5 -8 412.589 178.092 5 -2 -5 -8 667.094 268.491 4 -2 -5 -9 37694.4 1773.10 5 -2 -5 -9 40515.6 1981.76 4 2 5 10 10161.4 983.232 5 -2 -5 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6 -7 7996.58 884.145 1 2 6 -7 6770.32 817.308 3 2 6 -6 198.555 259.759 1 2 6 -6 844.063 357.096 3 2 6 -5 13974.4 1109.54 3 2 6 -5 12286.4 1083.76 1 -2 -6 5 12378.0 1076.96 4 -2 -6 5 12867.4 1002.64 3 2 6 -4 18607.1 1310.81 1 -2 -6 4 19415.8 1308.63 4 -2 -6 4 19634.9 1253.97 3 2 6 -3 658.264 352.050 1 -2 -6 3 1084.47 307.309 3 2 6 -2 29584.2 1673.09 1 -2 -6 2 28117.8 1516.43 3 2 6 -1 4374.01 663.240 1 -2 -6 1 4790.08 582.897 3 2 6 0 14300.6 1132.05 1 -2 -6 0 12706.8 977.728 3 2 6 1 66936.6 2694.08 1 -2 -6 -1 64492.8 2528.10 3 2 6 2 550.126 322.333 1 -2 -6 -2 859.360 284.773 3 2 6 2 494.360 233.937 4 2 6 3 13896.1 1120.88 1 2 6 3 14415.4 1056.79 4 2 6 4 375.792 306.937 1 -2 -6 -4 361.644 167.875 5 2 6 4 176.098 176.829 4 2 6 5 23216.7 1530.55 1 -2 -6 -5 25806.3 1466.82 5 2 6 5 26893.2 1549.75 4 -2 -6 -5 24434.9 1401.39 4 -2 -6 -6 39748.9 1897.88 5 2 6 6 38719.1 1986.39 4 -2 -6 -6 43739.3 1990.86 4 -2 -6 -7 770.177 298.847 4 -2 -6 -8 16193.2 1216.24 4 -2 -6 -9 14303.1 1163.83 4 -2 -6 -10 21058.9 1506.59 4 -2 -6 -11 36197.3 2079.81 4 -2 -6 -12 437.030 288.413 3 -2 -6 -12-80.5723 140.629 4 -2 -6 -13 1250.17 412.847 3 2 6 13 447.571 289.214 5 -2 -6 -13 747.402 375.625 4 2 6 14 26573.6 1992.33 5 -2 -6 -14 27947.8 1987.85 3 -2 -6 -14 30969.0 2123.21 4 -2 -6 -15 392.650 308.321 3 -2 -6 -15 577.040 314.528 4 -2 -6 -16 344.600 332.037 3 2 6 16-667.291 514.416 5 -2 -6 -17 966.724 428.051 3 2 6 17 1405.27 533.515 5 2 6 18 7975.41 1271.38 5 2 6 19 5460.41 1151.50 5 2 7 -12 1962.80 606.833 3 -2 -7 12 2040.80 641.794 5 2 7 -12 1352.48 475.405 1 2 7 -11-70.8543 325.841 3 2 7 -11-4.69273 124.078 1 2 7 -10 28479.3 1984.60 3 2 7 -10 28817.2 1885.55 1 2 7 -9 3359.45 646.908 3 2 7 -9 2172.29 502.346 1 2 7 -8 30317.9 1961.19 3 2 7 -8 31430.0 1917.87 1 -2 -7 8 29219.9 2016.12 4 2 7 -7 4325.62 687.492 1 2 7 -7 5334.67 791.445 3 -2 -7 7 6416.37 908.027 4 2 7 -6 17608.8 1394.33 3 2 7 -6 15793.3 1294.56 1 -2 -7 6 17116.7 1424.70 4 2 7 -5 16012.9 1291.60 1 -2 -7 5 14260.9 1258.51 4 2 7 -4 202.112 244.860 1 -2 -7 4 143.952 282.279 4 2 7 -3 8612.91 926.574 1 -2 -7 3 8793.66 929.696 4 2 7 -2 22746.1 1532.15 1 -2 -7 2 22336.4 1480.20 4 2 7 -1 3573.55 620.698 1 -2 -7 1 2988.67 506.401 3 -2 -7 1 4553.36 661.774 4 -2 -7 0 85718.7 3223.52 3 2 7 0 81131.4 3255.43 1 -2 -7 0 86052.6 3156.53 4 2 7 1 18159.2 1395.36 1 -2 -7 -1 21589.0 1374.06 4 2 7 2 75263.5 3060.13 1 -2 -7 -2 72273.2 2818.73 4 2 7 2 73780.9 2925.01 4 2 7 3 33878.6 1927.27 1 -2 -7 -3 33967.5 1785.19 4 2 7 4 1385.68 459.183 1 -2 -7 -4 1362.59 379.945 4 2 7 5 9811.24 1034.60 1 -2 -7 -5 8234.77 861.700 4 2 7 6 1300.36 454.997 1 -2 -7 -6 1869.09 459.380 4 2 7 7 5169.71 777.249 1 -2 -7 -7 6990.03 807.323 4 -2 -7 -8 35589.7 1988.30 4 -2 -7 -9 963.874 405.198 4 -2 -7 -10 13652.6 1242.55 4 -2 -7 -11 27.2556 179.508 4 -2 -7 -12 15213.2 1402.39 4 -2 -7 -13 17117.1 1537.24 3 -2 -7 -13 19086.5 1632.30 4 -2 -7 -14 638.112 431.550 3 -2 -7 -14 846.393 388.441 4 -2 -7 -15 6788.54 1068.73 3 -2 -7 -15 7044.51 1056.48 4 -2 -7 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6 3974.24 732.016 1 -2 -8 -6 6542.20 852.702 4 2 8 7 7896.34 1033.87 1 -2 -8 -7 7486.74 906.198 4 2 8 8 477.937 377.572 1 -2 -8 -8-226.080 246.404 4 2 8 9 4957.41 833.616 1 -2 -8 -9 5716.06 853.948 4 -2 -8 -10 81.1277 219.621 4 -2 -8 -11 2943.72 638.075 4 -2 -8 -12 6972.20 1007.60 4 -2 -8 -13 1007.90 440.329 4 -2 -8 -14 23562.5 1917.88 3 -2 -8 -14 23461.2 1927.58 4 -2 -8 -15 7213.61 1113.15 3 -2 -8 -15 6636.04 1050.55 4 -2 -8 -16 1084.52 405.000 4 2 9 -9 7171.16 955.789 1 -2 -9 9 8899.42 1254.78 4 2 9 -8 167.584 153.341 1 -2 -9 8 850.099 465.683 4 2 9 -7 2859.65 606.453 1 -2 -9 7 2909.39 696.877 4 2 9 -6 2266.62 578.954 1 -2 -9 6 3059.94 681.859 4 2 9 -5 149.882 318.172 1 -2 -9 5 720.316 339.529 4 2 9 -4 9486.88 1102.24 1 -2 -9 4 12073.2 1299.25 4 2 9 -3 4965.79 806.303 1 -2 -9 3 6288.69 923.298 4 2 9 -2 2811.14 641.687 1 -2 -9 2 3492.71 686.524 4 2 9 -1 1165.05 467.950 1 -2 -9 1 1022.21 374.902 4 2 9 0-275.738 325.202 1 -2 -9 0-445.622 264.632 4 2 9 1 245.935 338.634 1 -2 -9 -1 912.054 380.946 4 2 9 2-94.8939 257.920 1 -2 -9 -2 322.103 227.947 4 2 9 3 1045.97 489.953 1 -2 -9 -3 1212.08 404.831 4 2 9 4 19299.6 1610.66 1 -2 -9 -4 20985.3 1610.73 4 2 9 5-359.435 349.646 1 -2 -9 -5 121.296 120.061 4 2 9 6 16885.2 1560.42 1 -2 -9 -6 17672.9 1502.45 4 2 9 7-56.6100 305.530 1 -2 -9 -7-107.932 212.220 4 2 9 8 12287.0 1362.16 1 -2 -9 -8 9828.40 1156.46 4 2 9 9-52.3192 308.243 1 -2 -9 -9 382.234 273.789 4 2 9 10 668.512 402.802 1 -2 -9 -10 672.718 433.817 4 2 9 11 1274.50 511.192 1 -2 -9 -11 2971.16 663.496 4 -2 -9 -12 1218.88 511.241 4 -2 -9 -13 2408.02 632.569 4 -2 -9 -14 3531.08 775.114 4 2 10 -7 6315.15 910.247 1 2 10 -6-2.57894 201.588 1 -2 -10 6-393.847 467.211 4 2 10 -5 6939.06 962.556 1 -2 -10 5 8596.12 1197.21 4 2 10 -4 889.576 415.671 1 -2 -10 4 488.605 354.234 4 2 10 -3 331.243 315.423 1 -2 -10 3 409.508 371.265 4 2 10 -2-116.860 219.694 1 -2 -10 2 703.143 345.562 4 2 10 -1 391.404 306.720 1 -2 -10 1 128.182 272.714 4 2 10 0 6598.13 965.864 1 -2 -10 0 7799.32 1047.42 4 2 10 1 5217.43 922.260 1 -2 -10 -1 7531.16 1025.51 4 2 10 2 2124.64 655.275 1 -2 -10 -2 2830.98 658.831 4 2 10 3 4019.78 844.448 1 -2 -10 -3 6621.74 930.949 4 2 10 4 1251.41 537.268 1 -2 -10 -4 2471.81 612.479 4 2 10 5 15040.8 1541.79 1 -2 -10 -5 15231.1 1470.76 4 2 10 6-164.225 326.619 1 -2 -10 -6 822.793 354.164 4 2 10 7 26771.4 2096.82 1 -2 -10 -7 28631.3 2068.61 4 2 10 8 5182.59 959.662 1 -2 -10 -8 5165.81 864.106 4 2 10 9-544.792 394.818 1 -2 -10 -9-306.476 339.941 4 2 10 10 15505.0 1679.00 1 -2 -10 -10 20732.3 1815.28 4 2 10 11 8851.29 1253.26 1 -2 -10 -11 9797.63 1259.97 4 2 10 12-205.461 249.152 1 -2 -10 -12 1028.29 488.485 4 2 10 13 162.365 312.059 1 -2 -10 -13-546.473 408.327 4 2 10 14 2138.87 669.519 1 2 11 -5-8.20462 302.519 1 2 11 -4 1987.91 553.257 1 2 11 -3 3293.08 688.581 1 -2 -11 3 3404.20 770.187 4 2 11 -2 602.347 382.917 1 -2 -11 2 137.904 216.565 4 2 11 -1 13660.8 1385.45 1 -2 -11 1 14666.3 1558.99 4 2 11 0 17856.4 1620.31 1 -2 -11 0 18151.9 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5 -1 478.097 357.419 1 8 5 0 482.486 363.188 2 8 5 0 1844.99 591.666 1 8 5 1 260.506 375.620 1 8 5 1 69.2645 257.743 2 8 5 2 984.766 496.393 1 8 5 2 1717.29 529.403 2 8 5 3-220.356 386.808 1 8 5 3 767.217 470.535 2 8 5 4 5342.13 825.349 2 8 5 4 7453.81 1024.18 1 8 5 5 582.490 397.103 1 8 5 5 1437.16 493.206 2 8 5 6 3949.97 767.677 1 8 5 6 5058.78 784.531 2 -8 -5 -6 6006.40 682.128 3 8 5 7 5490.83 951.762 1 -8 -5 -7 7983.84 861.853 3 8 5 8 3407.84 753.713 1 -8 -5 -8 3926.77 641.686 3 8 5 9 12085.8 1394.39 1 -8 -5 -9 12801.0 1213.97 3 8 5 10 454.968 425.931 1 -8 -5 -10 717.008 295.889 3 -8 -5 -11 129.939 213.019 3 -8 -5 -12 1039.06 383.780 3 -8 -5 -13 460.994 392.645 3 -8 -5 -14 33870.8 2449.16 3 -8 -5 -15 485.455 364.254 3 8 6 -9-357.062 365.107 1 8 6 -8 2297.00 612.894 1 8 6 -8 1549.81 503.299 2 8 6 -7 591.621 380.078 1 8 6 -7 234.043 414.453 2 8 6 -6-96.9602 276.910 1 8 6 -6-74.6787 316.291 2 8 6 -5 7028.66 1015.10 1 8 6 -5 9283.83 1224.27 2 8 6 -4 2673.42 730.867 1 8 6 -4 3659.53 767.147 2 8 6 -3 9745.54 1179.27 1 8 6 -3 7788.19 1103.68 2 8 6 -2 9717.86 1206.69 1 8 6 -2 12717.4 1384.48 2 8 6 -1 685.123 456.023 2 8 6 -1 421.613 434.361 1 8 6 0-300.733 336.712 2 8 6 0-180.507 418.809 1 8 6 1 2599.49 681.483 1 8 6 1 2475.94 678.505 2 8 6 2 1403.00 554.976 1 8 6 2 3295.09 698.545 2 8 6 3 8220.70 1128.90 1 8 6 3 8781.09 1070.83 2 8 6 4 1560.81 553.755 1 8 6 4 1752.02 521.417 2 8 6 5 12142.4 1376.01 1 8 6 5 12106.7 1279.22 2 8 6 6 5917.60 1020.29 1 8 6 7 210.594 418.399 1 8 6 8 17448.0 1716.48 1 8 6 9-301.824 255.419 1 -8 -6 -9-12.0680 218.309 3 8 6 10 5239.87 1018.20 1 -8 -6 -10 7833.86 981.046 3 8 6 11 13027.7 1553.45 1 -8 -6 -11 9217.15 1087.19 3 8 6 12 165.853 394.124 1 -8 -6 -12 297.113 231.118 3 -8 -6 -13 8312.36 1133.28 3 -8 -6 -14 1023.78 460.375 3 -8 -6 -15 9806.43 1277.88 3 8 7 -7 809.660 475.221 1 8 7 -6-263.415 281.299 1 8 7 -6-65.6546 367.728 2 8 7 -5 16584.0 1615.48 1 8 7 -5 18063.8 1754.90 2 8 7 -4 3499.80 740.474 1 8 7 -4 2402.58 661.873 2 8 7 -3 4879.31 907.154 1 8 7 -3 5672.98 1002.66 2 8 7 -2 345.657 420.429 1 8 7 -2-267.630 276.814 2 8 7 -1 7023.52 1039.40 2 8 7 -1 8886.83 1228.14 1 8 7 0 32680.6 2329.55 1 8 7 0 33407.4 2323.40 2 8 7 1-203.523 350.392 1 8 7 1 195.196 408.884 2 8 7 2 11633.8 1394.20 1 8 7 2 12697.5 1379.82 2 8 7 3 4957.79 973.873 1 8 7 3 5701.32 910.646 2 8 7 4 10775.6 1368.76 1 8 7 5 29892.1 2287.53 1 8 7 6 583.008 385.834 1 8 7 7 26586.5 2228.61 1 8 7 8 7650.02 1206.03 1 8 7 9 16961.2 1795.50 1 8 7 10 18687.2 1920.25 1 8 7 11 299.853 413.583 1 8 7 12 2857.89 821.450 1 8 8 -5 674.942 465.856 1 8 8 -4 6798.18 1131.15 1 8 8 -4 6833.44 1111.26 2 8 8 -3 708.418 494.481 1 8 8 -3 1373.38 485.849 2 8 8 -2 4357.98 879.860 1 8 8 -2 6519.07 1087.31 2 8 8 -1 24951.3 2122.74 1 8 8 -1 24941.7 2079.54 2 8 8 0 2507.54 721.332 2 8 8 0 1183.73 601.629 1 8 8 1 11757.8 1472.74 1 8 8 1 9211.34 1246.18 2 8 8 2 2057.17 781.993 1 8 8 3 17.0730 592.390 1 8 8 4 23961.2 2145.61 1 8 8 5 5537.22 1112.86 1 8 8 6 13072.4 1638.12 1 8 8 7 7711.20 1318.06 1 8 8 8 6689.64 1201.83 1 8 8 9 14702.5 1743.11 1 8 8 10-919.978 474.815 1 8 9 -1 889.884 663.265 1 8 9 0 8659.32 1311.72 1 8 9 1 5158.21 1039.51 1 8 9 2 96.3505 424.126 1 8 9 3 1466.81 654.210 1 8 9 4-183.454 439.510 1 8 9 5 6679.89 1205.98 1 8 9 6 4399.84 972.131 1 8 9 7 996.140 550.389 1 8 9 8 725.452 540.578 1 9 -2 -3 10883.6 1323.54 2 9 -2 -2 1932.71 512.757 2 9 -2 -1 3352.25 753.172 2 9 -2 -1 2179.45 634.894 4 9 -2 0 2256.23 608.540 2 9 -2 0 1613.82 490.707 4 9 -2 1 2807.15 664.180 2 9 -2 1 3228.79 820.050 4 9 -2 2 61.7954 480.496 4 9 -2 3 4960.63 954.992 4 9 -2 4 7743.92 1245.98 4 9 -2 5-501.546 572.811 4 9 -1 -4 11565.3 1378.44 2 9 -1 -3 2488.11 661.343 2 9 -1 -2 12102.2 1383.46 2 9 -1 -1 658.737 389.040 2 9 -1 0 11080.1 1258.40 2 9 -1 0 10895.2 1242.41 4 9 -1 1 8069.52 1077.68 2 9 -1 1 7108.07 1037.64 4 9 -1 2 2034.41 557.105 2 9 -1 2 3037.75 740.782 4 9 -1 3 805.273 352.552 4 9 -1 4-627.708 527.464 4 9 -1 5 4684.54 970.751 4 -9 1 -6 2142.34 696.215 3 9 -1 6 1309.51 530.753 4 -9 1 -7 6199.44 1083.64 3 9 -1 7 4840.00 1008.62 4 -9 1 -8 10828.4 1536.61 3 9 -1 8 10873.9 1543.76 4 9 0 -5 437.143 412.142 2 9 0 -4 9046.68 1237.07 2 9 0 -3 41326.2 2598.31 2 9 0 -2 1395.48 477.839 2 9 0 -1 6811.33 991.811 2 9 0 0 2646.46 646.278 2 9 0 1 6094.94 925.291 2 9 0 2 2870.34 699.710 2 9 0 2 3492.69 682.625 4 9 0 3-9.51086 123.165 2 9 0 3-232.072 379.069 4 9 0 4 1641.33 463.282 2 9 0 4 2188.33 585.720 4 9 0 5 2223.71 640.936 4 -9 0 -6-431.568 405.604 3 9 0 6 118.114 287.405 4 -9 0 -7 4086.39 983.092 3 9 0 7 4764.38 949.286 4 -9 0 -8 676.446 352.430 3 9 0 8 740.764 500.784 4 -9 0 -9 2018.75 714.775 3 9 0 9 2047.37 707.103 4 -9 0 -10 825.457 527.521 3 9 0 10 1931.19 734.661 4 9 1 -6 10727.6 1356.02 2 9 1 -5-254.668 418.828 2 9 1 -4 15298.1 1568.48 2 9 1 -3 1127.35 457.364 2 9 1 -2 14272.0 1481.14 2 9 1 -1 3258.97 737.480 2 9 1 0 4143.67 786.508 2 9 1 1 1439.78 446.101 2 9 1 2 2975.10 680.250 2 9 1 3 1175.80 428.200 2 9 1 4 9715.76 1091.80 2 9 1 5-346.098 271.354 2 -9 -1 -5-245.617 247.612 3 9 1 5-2.58094 179.439 4 -9 -1 -6 4647.68 846.329 3 9 1 6 3703.88 815.211 4 -9 -1 -7 5289.37 889.486 3 9 1 7 3516.56 758.839 4 -9 -1 -8 5171.47 971.230 3 9 1 8 5167.26 1004.05 4 -9 -1 -9 4335.15 907.243 3 9 1 9 4362.02 891.306 4 -9 -1 -10-151.994 255.489 3 9 1 10 36.6833 418.601 4 -9 -1 -11 799.147 396.517 3 9 2 -6 51.5555 274.328 2 9 2 -5 1401.67 506.959 2 9 2 -4 2103.44 669.275 2 9 2 -3 989.102 358.748 2 9 2 -2 1298.71 532.195 2 9 2 -1-159.283 193.654 2 9 2 0 765.597 404.623 2 9 2 1 3648.44 765.238 2 9 2 2 2836.44 651.691 2 9 2 3 17835.4 1535.45 2 9 2 4 2636.05 594.115 2 9 2 5 5971.30 854.288 2 9 2 6 4944.84 789.762 2 -9 -2 -6 8121.51 1020.44 3 -9 -2 -7 1549.21 490.455 3 -9 -2 -8 16890.1 1587.56 3 -9 -2 -9 609.767 375.531 3 9 2 9 117.798 307.990 4 -9 -2 -10 1173.50 499.310 3 -9 -2 -11 8233.86 1190.52 3 -9 -2 -12 1503.28 537.946 3 9 3 -6 4788.48 909.456 2 9 3 -5-478.208 435.020 2 9 3 -4 1810.94 446.294 1 9 3 -4 2656.37 678.606 2 9 3 -3 1130.77 361.212 1 9 3 -3 1052.63 472.532 2 9 3 -2 263.079 295.256 1 9 3 -2 75.3009 313.139 2 9 3 -1 194.697 277.692 1 9 3 -1 955.108 411.113 2 9 3 0 308.088 254.561 1 9 3 0-46.6164 279.487 2 9 3 1 6641.09 829.044 1 9 3 1 5605.65 918.673 2 9 3 2 36350.0 2023.01 1 9 3 2 38364.1 2370.95 2 9 3 3-68.2662 317.062 1 9 3 3 152.838 273.964 2 9 3 4 6792.58 893.214 1 9 3 4 5678.17 856.274 2 9 3 5 12074.6 1192.73 1 9 3 5 11294.5 1196.78 2 9 3 6 947.039 375.804 2 9 3 6 471.014 318.399 1 9 3 7 14974.8 1388.99 1 9 3 7 16883.5 1409.68 2 9 3 8 961.960 397.669 1 -9 -3 -8 1593.86 476.075 3 9 3 9 268.027 375.812 1 -9 -3 -9-94.3830 272.156 3 -9 -3 -10 3846.42 796.905 3 -9 -3 -11 408.563 294.174 3 -9 -3 -12 16837.7 1769.07 3 9 4 -9 2625.95 560.659 1 9 4 -8 416.389 223.009 1 9 4 -7 9677.91 1059.33 1 9 4 -6 4140.31 704.440 1 9 4 -6 4816.84 934.515 2 9 4 -5 874.361 357.249 1 9 4 -5 156.027 361.524 2 9 4 -4 30799.0 1893.75 1 9 4 -4 28699.7 2219.69 2 9 4 -3 4169.87 695.886 1 9 4 -3 2671.81 717.884 2 9 4 -2 1341.23 454.755 1 9 4 -2 744.182 397.556 2 9 4 -1 3986.60 732.737 1 9 4 -1 4488.70 825.806 2 9 4 0-108.480 344.011 1 9 4 0 22.4367 174.342 2 9 4 1 17614.7 1470.14 1 9 4 1 16749.5 1562.43 2 9 4 2 8169.28 1112.33 2 9 4 2 7474.14 1001.76 1 9 4 3 3291.21 691.935 1 9 4 3 4108.15 771.023 2 9 4 4 10555.7 1205.20 1 9 4 4 11396.3 1245.71 2 9 4 5 1512.94 490.249 2 9 4 5 1548.42 498.061 1 9 4 6 14652.1 1402.06 1 9 4 6 13903.6 1336.63 2 9 4 7 1711.39 497.826 1 9 4 7 1856.60 520.186 2 9 4 8 9637.31 1206.80 1 9 4 9 1698.64 620.665 1 9 4 10 912.555 395.411 1 9 4 11 663.983 384.692 1 9 4 12 308.863 442.030 1 9 5 -9 2341.78 591.805 1 9 5 -8-146.171 273.216 1 9 5 -7 8016.45 1032.15 1 9 5 -6 488.266 352.780 1 9 5 -5 7630.73 1003.50 1 9 5 -5 7014.05 1138.78 2 9 5 -4 12136.9 1255.44 1 9 5 -4 15870.1 1638.89 2 9 5 -3 8559.26 1089.25 1 9 5 -3 9279.78 1240.82 2 9 5 -2 28740.7 1988.02 1 9 5 -2 31577.5 2299.58 2 9 5 -1 3300.59 775.276 2 9 5 -1 3931.68 755.573 1 9 5 0 8575.77 1092.22 1 9 5 0 10801.7 1283.87 2 9 5 1 4539.48 843.023 2 9 5 1 4516.91 865.914 1 9 5 2 2927.40 726.733 1 9 5 2 4235.80 825.034 2 9 5 3 4433.08 864.623 1 9 5 3 7835.97 1091.13 2 9 5 4 10290.5 1242.69 1 9 5 4 11041.2 1263.44 2 9 5 5 3922.55 788.821 1 9 5 5 4364.25 802.107 2 9 5 6 9287.08 1202.86 1 9 5 6 10026.1 1187.70 2 9 5 7 4859.86 932.357 1 9 5 8 18749.7 1776.12 1 9 5 9 499.708 406.461 1 9 5 10 1689.70 541.177 1 9 5 11-17.6025 408.119 1 9 5 12 3917.59 871.479 1 9 5 13 1361.49 625.248 1 9 6 -7 4462.03 874.693 1 9 6 -6 152.217 319.867 1 9 6 -5 2263.01 616.730 1 9 6 -4 3082.29 707.176 1 9 6 -4 1364.57 552.890 2 9 6 -3 10666.6 1258.95 1 9 6 -3 12214.8 1505.60 2 9 6 -2 3497.84 758.989 1 9 6 -2 4038.96 829.121 2 9 6 -1 2754.61 731.131 2 9 6 -1 2172.68 620.726 1 9 6 0 2472.08 694.827 2 9 6 0 2939.91 706.410 1 9 6 1 449.136 412.871 2 9 6 1-568.748 503.646 1 9 6 2 3474.09 839.522 1 9 6 2 4014.27 846.394 2 9 6 3 5732.93 1058.29 1 9 6 3 6714.26 1026.93 2 9 6 4-937.333 609.488 1 9 6 4 1618.12 562.055 2 9 6 5 8463.32 1192.37 1 9 6 5 10195.7 1273.01 2 9 6 6 525.029 469.504 1 9 6 7 16489.8 1695.47 1 9 6 8 1503.14 593.293 1 9 6 9 2626.57 722.280 1 9 6 10 5963.18 1083.77 1 9 6 11-129.056 189.813 1 9 6 12 2812.18 751.850 1 9 7 -5 2026.88 677.072 1 9 7 -4 341.884 357.658 1 9 7 -3 108.615 358.733 1 9 7 -2 1753.45 671.423 1 9 7 -2 2500.67 706.111 2 9 7 -1 1761.44 584.876 2 9 7 -1 2270.85 697.411 1 9 7 0-190.316 330.353 2 9 7 0-672.095 517.598 1 9 7 1 1884.01 587.709 2 9 7 1 229.253 502.579 1 9 7 2 2651.84 809.515 1 9 7 2 4909.10 936.795 2 9 7 3 4671.89 946.360 1 9 7 3 4904.92 880.475 2 9 7 4 9490.09 1358.29 1 9 7 4 10216.4 1268.15 2 9 7 5-147.214 398.581 1 9 7 6 5545.88 1033.94 1 9 7 7 658.615 418.290 1 9 7 8 12132.2 1563.16 1 9 7 9 12665.8 1637.20 1 9 7 10 4917.60 1050.45 1 9 8 -2 10185.7 1406.93 1 9 8 -1 1328.54 612.637 1 9 8 0 8315.32 1267.65 1 9 8 1 12035.0 1469.72 2 9 8 1 11806.7 1510.37 1 9 8 2-524.135 412.555 2 9 8 2-1023.39 703.866 1 9 8 3 9025.58 1369.00 1 9 8 4 3816.48 938.719 1 9 8 5 11631.4 1570.52 1 9 8 6 1977.20 797.156 1 9 8 7 7610.31 1292.18 1 9 8 8 3837.03 982.798 1 10 0 -1 5305.99 944.510 2 10 0 0 1748.83 534.588 2 10 0 1 10101.0 1260.07 2 10 1 -2 963.697 530.620 2 10 1 -1-542.634 339.512 2 10 1 0 4730.36 873.196 2 10 1 1 2199.70 618.646 2 10 1 2 185.470 373.249 2 10 1 3 5363.33 898.414 2 10 2 -2 274.486 318.215 2 10 2 -1 4011.22 885.634 2 10 2 0 4766.35 868.778 2 10 2 1 324.786 378.111 2 10 2 2 2895.78 693.856 2 10 2 3 475.340 373.706 2 10 2 4 2638.74 585.275 2 10 3 -2-432.218 441.891 2 10 3 -1 1076.42 560.353 2 10 3 0 1646.68 572.591 2 10 3 1 9860.17 1264.94 2 10 3 2 5702.38 969.329 2 10 3 3-447.049 298.061 2 10 3 4 11729.1 1338.92 2 10 3 5 2303.22 557.834 2 10 4 -2 5207.49 955.060 2 10 4 -1 760.003 446.157 2 10 4 0 3496.11 830.955 2 10 4 1 3546.49 855.272 2 10 4 2-426.678 351.515 2 10 4 3 15237.3 1565.08 2 10 4 4 1864.87 526.656 2 10 4 5 15908.3 1559.97 2 10 4 6 5702.98 935.319 2 10 5 -2 1184.93 534.919 1 10 5 -1 8627.82 1104.82 1 10 5 -1 10606.4 1374.30 2 10 5 0 11284.4 1296.59 1 10 5 0 12370.4 1471.73 2 10 5 1 3762.40 884.456 2 10 5 1 4838.88 871.912 1 10 5 2 4938.82 903.072 2 10 5 2 2975.41 735.142 1 10 5 3 4023.45 840.881 2 10 5 3 2868.77 731.651 1 10 5 4 8036.90 1171.85 1 10 5 4 11518.9 1365.20 2 10 5 5-118.199 431.276 1 10 5 5 231.244 245.128 2 10 5 6 5084.83 976.989 1 10 5 6 3697.96 783.472 2 10 5 7 17072.5 1676.07 1 10 5 7 18713.7 1682.86 2 10 5 8 4424.84 907.520 1 10 5 9 786.810 430.289 1 10 6 -4 9967.34 1239.26 1 10 6 -3 6433.70 1025.15 1 10 6 -2 3399.54 751.417 1 10 6 -1 17429.8 1673.25 1 10 6 0-281.227 484.548 1 10 6 1 4620.52 923.817 2 10 6 1 2058.67 793.308 1 10 6 2 63.4345 240.162 2 10 6 2-757.302 632.391 1 10 6 3 11100.2 1421.32 1 10 6 3 13127.1 1485.77 2 10 6 4 8767.05 1310.39 1 10 6 4 10664.5 1313.53 2 10 6 5 3044.50 768.212 1 10 6 5 3137.70 788.419 2 10 6 6 1884.74 643.169 1 10 6 7 684.752 490.575 1 10 6 8 1758.30 682.903 1 10 6 9 4674.95 967.519 1 10 7 -2 11116.2 1439.17 1 10 7 -1 860.766 543.846 1 10 7 0 4289.69 1043.18 1 10 7 1 8250.37 1237.26 1 10 7 2-293.406 601.814 1 10 7 3 246.743 606.335 1 10 7 4 2302.76 802.803 1 10 7 4 2408.83 665.624 2 10 7 5 2151.37 814.461 1 10 7 6-907.060 499.928 1 10 7 7 3744.35 869.842 1 0 0 0 0.00 0.00 0 TITL moc217 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 7.705239 8.619658 14.615663 78.9081 84.0477 69.1812 ZERR 1.00 0.000311 0.000612 0.000782 0.0052 0.0039 0.0050 LATT 1 SFAC C H N Co UNIT 28.00 32.00 14.00 1.00 TREF HKLF 4 END ; _shelx_hkl_checksum 42454