####################################################################### # # 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_1_cr1_pristine_a _database_code_depnum_ccdc_archive 'CCDC 2352258' loop_ _audit_author_name _audit_author_address 'Michal Magott' ;Jagiellonian University Poland ; _audit_update_record ; 2024-04-30 deposited with the CCDC. 2025-01-11 downloaded from the CCDC. ; # start Validation Reply Form _vrf_PLAT971_1_cr1_pristine_a ; PROBLEM: Check Calcd Resid. Dens. 0.79Ang From Mo1A 3.57 eA-3 RESPONSE: The residual density near molybdenum is due to partial photoinduced changes in the crystal structure caused by a strong synchrotron X-ray source. ; _vrf_PLAT306_1_cr1_pristine_a ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1A Check RESPONSE: The water molecules in the structure are disordered, so we decided not to model the positions of the hydrogen atoms, since the refinement led to an unphysical result. ; # Added during the CSD deposition process: Tuesday 30 April 2024 11:40 AM # end Validation Reply Form _audit_creation_date 2024-04-28 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _shelx_SHELXL_version_number 2014/7 _audit_contact_author_address ? _audit_contact_author_email ? _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. Evans, P. (2006) Acta Cryst. D62, 72-82. Evans, P. R. and Murshudov, G. N. (2013) Acta Cryst. D69, 1204-1214. Winn, M. D. et al. (2011) Acta Cryst. D67, 235-242. Winter, G. (2010) J. Appl. Cryst. 43, 186-190. Winter, G. et al. (2018) Acta Cryst. D74, 85-97. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C7 K4 Mo N7 O2' _chemical_formula_sum 'C7 K4 Mo N7 O2' _chemical_formula_weight 466.48 _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 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.1938 0.2386 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.8748 0.6623 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0058 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9201(5) _cell_length_b 9.3166(6) _cell_length_c 9.7444(7) _cell_angle_alpha 86.900(6) _cell_angle_beta 81.977(6) _cell_angle_gamma 70.807(6) _cell_volume 757.28(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5050 _cell_measurement_temperature 30(1) _cell_measurement_theta_max 28.9173850159 _cell_measurement_theta_min 2.02262873059 _shelx_estimated_absorpt_T_max 0.982 _shelx_estimated_absorpt_T_min 0.916 _exptl_absorpt_coefficient_mu 1.795 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.998287942727 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; CCP4 7.0.058: AIMLESS, version 0.7.1 : 27/03/18 Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics ; _exptl_absorpt_special_details ? _exptl_crystal_colour green _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 2.046 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 450 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0805 _diffrn_reflns_av_unetI/netI 0.0883 _diffrn_reflns_Laue_measured_fraction_full 0.979 _diffrn_reflns_Laue_measured_fraction_max 0.906 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 14359 _diffrn_reflns_point_group_measured_fraction_full 0.979 _diffrn_reflns_point_group_measured_fraction_max 0.906 _diffrn_reflns_theta_full 24.415 _diffrn_reflns_theta_max 28.987 _diffrn_reflns_theta_min 2.244 _diffrn_ambient_temperature 30.0(10) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.906 _diffrn_measurement_device_type 'Diamond Light Source Beamline I19-1' _diffrn_measurement_method 'shutterless scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6889 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2753 _reflns_number_total 4004 _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 'DIALS 2theta refinement, DIALS 1.10.2-g9c23cb36c-release' _computing_data_collection ? _computing_data_reduction ; aimless (Evans, P. R. and Murshudov, G. N., 2013) ccp4 (Winn, M. D. et al., 2011) DIALS 1.10.2-g9c23cb36c-release (Winter, G. et al., 2018) pointless (Evans, P., 2006) XIA2 0.5.580-g8b4a78df-dials-1.10 (Winter, G., 2010) ; _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 3.819 _refine_diff_density_min -1.219 _refine_diff_density_rms 0.188 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 4004 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0506 _refine_ls_restrained_S_all 1.022 _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^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1218 _refine_ls_wR_factor_ref 0.1292 _refine_special_details ? _olex2_refinement_description ; 1. Others Sof(O3A)=1-FVAR(1) Sof(O2A)=FVAR(1) ; _atom_sites_solution_hydrogens . _atom_sites_solution_primary ? _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 Mo1A Mo 0.71638(5) 0.68786(5) 0.72577(4) 0.01069(13) Uani 1 1 d . . . A 2 K1A K 0.72195(11) 1.28160(11) 0.91536(11) 0.0135(2) Uani 1 1 d . . . A 2 N1A N 0.3159(5) 0.8141(5) 0.7749(5) 0.0226(10) Uani 1 1 d . . . A 2 C1A C 0.4531(6) 0.7695(5) 0.7563(5) 0.0158(10) Uani 1 1 d . . . A 2 N2A N 0.6411(5) 1.0285(5) 0.8580(4) 0.0141(9) Uani 1 1 d . . . A 2 K2A K 0.70855(11) 0.48697(11) 1.32531(10) 0.0119(2) Uani 1 1 d . . . A 2 C2A C 0.6683(5) 0.9090(5) 0.8115(5) 0.0110(9) Uani 1 1 d . . . A 2 N3A N 0.6350(4) 0.5937(4) 1.0563(4) 0.0147(9) Uani 1 1 d . . . A 2 K3A K 0.72310(13) 0.08732(12) 0.53327(11) 0.0184(2) Uani 1 1 d . . . A 2 C3A C 0.6658(5) 0.6272(5) 0.9406(5) 0.0111(9) Uani 1 1 d . . . A 2 C4A C 0.6690(5) 0.4930(5) 0.6557(5) 0.0110(9) Uani 1 1 d . . . A 2 N4A N 0.6399(4) 0.3904(5) 0.6173(4) 0.0123(9) Uani 1 1 d . . . A 2 K4A K 0.72110(12) 0.86983(12) 0.13278(11) 0.0180(2) Uani 1 1 d . . . A 2 C5A C 0.6627(5) 0.7754(5) 0.5227(5) 0.0116(9) Uani 1 1 d . . . A 2 N5A N 0.6306(5) 0.8226(5) 0.4140(4) 0.0178(9) Uani 1 1 d . . . A 2 C6A C 0.9242(6) 0.5077(6) 0.7658(5) 0.0204(12) Uani 1 1 d . . . A 2 N6A N 1.0341(5) 0.4064(5) 0.7926(5) 0.0317(13) Uani 1 1 d . . . A 2 C7A C 0.9172(6) 0.7546(6) 0.6413(6) 0.0270(13) Uani 1 1 d . . . A 2 N7A N 1.0199(5) 0.8021(6) 0.5970(6) 0.0483(19) Uani 1 1 d . . . A 2 O1A O 0.9919(4) 1.1079(4) 0.7173(5) 0.0454(14) Uani 1 1 d . . . A 2 O2A O 0.9853(6) 1.2456(6) 1.0486(6) 0.0217(16) Uani 0.641(8) 1 d . . P A 2 O3A O 1.0055(10) 1.0611(11) 0.9971(11) 0.021(3) Uani 0.359(8) 1 d . . P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1A 0.0170(2) 0.0071(2) 0.0068(2) -0.00174(15) -0.00107(15) -0.00232(15) K1A 0.0170(5) 0.0097(5) 0.0131(5) -0.0010(4) -0.0037(4) -0.0025(4) N1A 0.028(2) 0.025(3) 0.019(2) -0.005(2) -0.0040(19) -0.013(2) C1A 0.030(3) 0.013(2) 0.007(2) -0.0009(19) -0.003(2) -0.011(2) N2A 0.0195(19) 0.013(2) 0.008(2) -0.0010(17) 0.0017(16) -0.0038(16) K2A 0.0151(5) 0.0117(5) 0.0095(5) 0.0013(4) -0.0023(4) -0.0051(4) C2A 0.016(2) 0.011(2) 0.007(2) -0.0008(18) -0.0009(17) -0.0065(18) N3A 0.0177(19) 0.011(2) 0.014(2) -0.0026(17) -0.0021(16) -0.0031(16) K3A 0.0324(6) 0.0105(5) 0.0132(6) 0.0005(4) -0.0004(5) -0.0093(5) C3A 0.014(2) 0.006(2) 0.013(2) -0.0020(18) -0.0052(18) -0.0008(17) C4A 0.0111(19) 0.014(2) 0.006(2) 0.0015(18) 0.0011(16) -0.0017(17) N4A 0.0121(17) 0.016(2) 0.008(2) 0.0032(17) -0.0006(15) -0.0044(16) K4A 0.0275(5) 0.0106(5) 0.0138(6) 0.0030(4) -0.0020(4) -0.0040(4) C5A 0.016(2) 0.009(2) 0.010(2) -0.0049(18) 0.0015(17) -0.0050(18) N5A 0.025(2) 0.016(2) 0.013(2) 0.0006(18) -0.0009(17) -0.0087(18) C6A 0.018(2) 0.023(3) 0.021(3) 0.004(2) -0.004(2) -0.009(2) N6A 0.011(2) 0.039(3) 0.037(3) 0.010(3) 0.001(2) -0.002(2) C7A 0.016(2) 0.027(3) 0.036(3) 0.008(3) -0.004(2) -0.004(2) N7A 0.012(2) 0.043(4) 0.085(5) 0.019(3) 0.003(3) -0.009(2) O1A 0.026(2) 0.026(3) 0.080(4) 0.008(3) 0.004(2) -0.007(2) O2A 0.012(2) 0.028(3) 0.020(3) 0.001(3) -0.004(2) 0.002(2) O3A 0.009(4) 0.025(6) 0.025(6) 0.003(5) -0.001(4) -0.003(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1A K1A 4.1094(10) 1_545 ? Mo1A C1A 2.199(5) . ? Mo1A C2A 2.152(5) . ? Mo1A K3A 4.0905(10) 1_565 ? Mo1A C3A 2.163(4) . ? Mo1A C4A 2.159(5) . ? Mo1A C5A 2.154(4) . ? Mo1A C6A 2.119(5) . ? Mo1A C7A 2.130(5) . ? K1A N1A 3.105(4) 2_677 ? K1A N2A 2.787(4) . ? K1A N3A 3.097(4) 1_565 ? K1A N3A 2.987(4) 2_677 ? K1A C3A 3.110(4) 1_565 ? K1A C3A 3.390(4) 2_677 ? K1A C4A 3.113(4) 1_565 ? K1A N4A 3.128(4) 1_565 ? K1A C6A 3.354(4) 1_565 ? K1A O1A 2.936(5) . ? K1A O2A 2.757(5) . ? K1A O3A 2.867(9) . ? N1A K1A 3.105(4) 2_677 ? N1A C1A 1.147(6) . ? N1A K2A 3.102(5) 2_667 ? N1A K3A 3.125(4) 2_666 ? N1A K4A 3.026(5) 2_676 ? C1A K1A 3.440(5) 2_677 ? C1A K2A 3.349(4) 2_667 ? C1A K3A 3.415(4) 2_666 ? C1A K4A 3.371(5) 2_676 ? N2A C2A 1.162(6) . ? N2A K3A 3.206(4) 1_565 ? N2A K4A 3.043(4) 2_676 ? N2A K4A 3.046(4) 1_556 ? K2A N1A 3.102(5) 2_667 ? K2A C1A 3.349(5) 2_667 ? K2A N3A 2.838(4) . ? K2A C4A 3.190(5) 1_556 ? K2A C4A 3.290(4) 2_667 ? K2A N4A 2.980(4) 1_556 ? K2A N4A 2.920(4) 2_667 ? K2A C5A 3.272(5) 1_556 ? K2A N5A 3.115(4) 1_556 ? K2A C6A 3.288(4) 2_767 ? K2A N6A 2.867(4) 2_767 ? K2A N7A 3.114(5) 2_767 ? C2A K3A 3.166(4) 1_565 ? C2A K4A 3.214(4) 1_556 ? C2A K4A 3.390(5) 2_676 ? N3A K1A 2.987(4) 2_677 ? N3A K1A 3.097(4) 1_545 ? N3A C3A 1.174(6) . ? N3A K4A 3.071(4) 1_556 ? K3A N1A 3.125(4) 2_666 ? K3A N2A 3.206(4) 1_545 ? K3A C2A 3.166(4) 1_545 ? K3A N4A 2.811(4) . ? K3A C5A 3.366(4) 2_666 ? K3A C5A 3.134(4) 1_545 ? K3A N5A 3.166(4) 1_545 ? K3A N5A 2.962(4) 2_666 ? K3A C7A 3.216(5) 1_545 ? K3A N7A 3.180(5) 1_545 ? K3A N7A 2.920(4) 2_766 ? K3A O1A 3.246(4) 1_545 ? C3A K1A 3.390(4) 2_677 ? C3A K1A 3.110(4) 1_545 ? C3A K4A 3.211(5) 1_556 ? C4A K1A 3.113(4) 1_545 ? C4A K2A 3.190(5) 1_554 ? C4A K2A 3.290(4) 2_667 ? C4A N4A 1.161(6) . ? N4A K1A 3.128(4) 1_545 ? N4A K2A 2.920(4) 2_667 ? N4A K2A 2.980(4) 1_554 ? K4A N1A 3.026(5) 2_676 ? K4A C1A 3.371(5) 2_676 ? K4A N2A 3.043(4) 2_676 ? K4A N2A 3.046(4) 1_554 ? K4A C2A 3.214(4) 1_554 ? K4A N3A 3.071(4) 1_554 ? K4A C3A 3.211(5) 1_554 ? K4A N5A 2.800(4) . ? K4A N6A 2.910(4) 2_766 ? K4A O1A 3.187(4) 2_776 ? K4A O2A 2.864(6) 2_776 ? K4A O3A 2.837(8) 2_776 ? C5A K2A 3.272(5) 1_554 ? C5A K3A 3.366(4) 2_666 ? C5A K3A 3.134(4) 1_565 ? C5A N5A 1.162(5) . ? N5A K2A 3.115(4) 1_554 ? N5A K3A 2.962(4) 2_666 ? N5A K3A 3.166(4) 1_565 ? C6A K1A 3.354(4) 1_545 ? C6A K2A 3.288(4) 2_767 ? C6A N6A 1.165(6) . ? N6A K1A 3.403(4) 1_545 ? N6A K2A 2.867(4) 2_767 ? N6A K4A 2.910(4) 2_766 ? C7A K2A 3.406(5) 2_767 ? C7A K3A 3.216(5) 1_565 ? C7A N7A 1.165(6) . ? N7A K2A 3.114(5) 2_767 ? N7A K3A 3.180(5) 1_565 ? N7A K3A 2.920(4) 2_766 ? O1A K3A 3.383(5) 2_766 ? O1A K3A 3.246(4) 1_565 ? O1A K4A 3.187(4) 2_776 ? O2A K4A 2.864(6) 2_776 ? O3A K4A 2.837(8) 2_776 ? O3A O3A 1.173(18) 2_777 ? 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 C1A Mo1A K1A 90.64(11) . 1_545 ? C1A Mo1A K3A 90.80(11) . 1_565 ? C2A Mo1A K1A 130.80(11) . 1_545 ? C2A Mo1A C1A 79.03(17) . . ? C2A Mo1A K3A 49.91(11) . 1_565 ? C2A Mo1A C3A 82.83(16) . . ? C2A Mo1A C4A 158.61(15) . . ? C2A Mo1A C5A 94.05(17) . . ? K3A Mo1A K1A 178.52(3) 1_565 1_545 ? C3A Mo1A K1A 48.00(12) . 1_545 ? C3A Mo1A C1A 78.50(15) . . ? C3A Mo1A K3A 132.74(12) . 1_565 ? C4A Mo1A K1A 48.07(10) . 1_545 ? C4A Mo1A C1A 79.63(17) . . ? C4A Mo1A K3A 131.93(10) . 1_565 ? C4A Mo1A C3A 91.60(16) . . ? C5A Mo1A K1A 130.98(12) . 1_545 ? C5A Mo1A C1A 78.22(16) . . ? C5A Mo1A K3A 49.06(11) . 1_565 ? C5A Mo1A C3A 156.68(15) . . ? C5A Mo1A C4A 82.92(15) . . ? C6A Mo1A K1A 54.45(11) . 1_545 ? C6A Mo1A C1A 144.98(15) . . ? C6A Mo1A C2A 119.91(18) . . ? C6A Mo1A K3A 124.14(11) . 1_565 ? C6A Mo1A C3A 75.50(18) . . ? C6A Mo1A C4A 78.06(17) . . ? C6A Mo1A C5A 124.83(19) . . ? C6A Mo1A C7A 73.02(18) . . ? C7A Mo1A K1A 127.41(13) . 1_545 ? C7A Mo1A C1A 141.96(17) . . ? C7A Mo1A C2A 75.5(2) . . ? C7A Mo1A K3A 51.16(13) . 1_565 ? C7A Mo1A C3A 124.90(18) . . ? C7A Mo1A C4A 123.6(2) . . ? C7A Mo1A C5A 75.91(17) . . ? N1A K1A C3A 67.00(11) 2_677 2_677 ? N1A K1A C3A 101.22(13) 2_677 1_565 ? N1A K1A C4A 157.83(14) 2_677 1_565 ? N1A K1A N4A 161.06(11) 2_677 1_565 ? N1A K1A C6A 127.95(12) 2_677 1_565 ? N2A K1A N1A 86.72(11) . 2_677 ? N2A K1A N3A 77.89(12) . 2_677 ? N2A K1A N3A 150.24(12) . 1_565 ? N2A K1A C3A 77.09(12) . 2_677 ? N2A K1A C3A 155.05(11) . 1_565 ? N2A K1A C4A 106.30(12) . 1_565 ? N2A K1A N4A 84.89(11) . 1_565 ? N2A K1A C6A 140.62(13) . 1_565 ? N2A K1A O1A 76.02(11) . . ? N2A K1A O3A 84.4(2) . . ? N3A K1A N1A 79.59(11) 1_565 2_677 ? N3A K1A N1A 86.93(11) 2_677 2_677 ? N3A K1A N3A 75.12(11) 2_677 1_565 ? N3A K1A C3A 78.96(11) 2_677 1_565 ? N3A K1A C3A 73.25(10) 1_565 2_677 ? N3A K1A C3A 21.79(10) 1_565 1_565 ? N3A K1A C3A 19.94(10) 2_677 2_677 ? N3A K1A C4A 78.65(10) 2_677 1_565 ? N3A K1A C4A 80.48(12) 1_565 1_565 ? N3A K1A N4A 74.72(10) 2_677 1_565 ? N3A K1A N4A 99.74(11) 1_565 1_565 ? N3A K1A C6A 65.29(12) 1_565 1_565 ? N3A K1A C6A 117.06(11) 2_677 1_565 ? C3A K1A C3A 84.27(10) 1_565 2_677 ? C3A K1A C4A 59.73(12) 1_565 1_565 ? C3A K1A N4A 80.16(11) 1_565 1_565 ? C3A K1A C6A 47.68(13) 1_565 1_565 ? C4A K1A C3A 97.92(10) 1_565 2_677 ? C4A K1A N4A 21.45(11) 1_565 1_565 ? C4A K1A C6A 49.06(11) 1_565 1_565 ? N4A K1A C3A 94.54(10) 1_565 2_677 ? N4A K1A C6A 66.70(10) 1_565 1_565 ? C6A K1A C3A 129.52(12) 1_565 2_677 ? O1A K1A N1A 121.67(12) . 2_677 ? O1A K1A N3A 133.53(10) . 1_565 ? O1A K1A N3A 139.42(12) . 2_677 ? O1A K1A C3A 117.51(11) . 1_565 ? O1A K1A C3A 151.01(12) . 2_677 ? O1A K1A C4A 79.53(12) . 1_565 ? O1A K1A N4A 72.49(11) . 1_565 ? O1A K1A C6A 69.89(12) . 1_565 ? O2A K1A N1A 65.23(13) . 2_677 ? O2A K1A N2A 119.99(14) . . ? O2A K1A N3A 77.78(15) . 1_565 ? O2A K1A N3A 144.11(15) . 2_677 ? O2A K1A C3A 84.55(14) . 1_565 ? O2A K1A C3A 127.42(15) . 2_677 ? O2A K1A C4A 119.41(13) . 1_565 ? O2A K1A N4A 133.41(13) . 1_565 ? O2A K1A C6A 70.48(13) . 1_565 ? O2A K1A O1A 76.41(16) . . ? O2A K1A O3A 36.4(2) . . ? O3A K1A N1A 66.7(2) . 2_677 ? O3A K1A N3A 149.01(18) . 2_677 ? O3A K1A N3A 113.4(2) . 1_565 ? O3A K1A C3A 130.71(19) . 2_677 ? O3A K1A C3A 120.5(2) . 1_565 ? O3A K1A C4A 131.2(2) . 1_565 ? O3A K1A N4A 129.1(2) . 1_565 ? O3A K1A C6A 92.70(18) . 1_565 ? O3A K1A O1A 56.6(2) . . ? K1A N1A K3A 167.58(15) 2_677 2_666 ? C1A N1A K1A 97.0(3) . 2_677 ? C1A N1A K2A 92.2(4) . 2_667 ? C1A N1A K3A 94.7(3) . 2_666 ? C1A N1A K4A 97.4(3) . 2_676 ? K2A N1A K1A 92.71(11) 2_667 2_677 ? K2A N1A K3A 82.71(11) 2_667 2_666 ? K4A N1A K1A 88.60(13) 2_676 2_677 ? K4A N1A K2A 170.11(16) 2_676 2_667 ? K4A N1A K3A 93.99(11) 2_676 2_666 ? Mo1A C1A K1A 115.39(16) . 2_677 ? Mo1A C1A K2A 113.58(19) . 2_667 ? Mo1A C1A K3A 115.30(17) . 2_666 ? Mo1A C1A K4A 115.77(16) . 2_676 ? N1A C1A Mo1A 178.4(5) . . ? N1A C1A K1A 63.6(3) . 2_677 ? N1A C1A K2A 67.8(3) . 2_667 ? N1A C1A K3A 65.8(3) . 2_666 ? N1A C1A K4A 62.9(3) . 2_676 ? K2A C1A K1A 82.84(9) 2_667 2_677 ? K2A C1A K3A 74.92(10) 2_667 2_666 ? K2A C1A K4A 130.62(15) 2_667 2_676 ? K3A C1A K1A 129.23(15) 2_666 2_677 ? K4A C1A K1A 77.91(11) 2_676 2_677 ? K4A C1A K3A 83.03(10) 2_676 2_666 ? K1A N2A K3A 89.36(10) . 1_565 ? K1A N2A K4A 94.39(12) . 1_556 ? K1A N2A K4A 107.37(14) . 2_676 ? C2A N2A K1A 153.5(3) . . ? C2A N2A K3A 77.6(3) . 1_565 ? C2A N2A K4A 97.2(3) . 2_676 ? C2A N2A K4A 87.6(3) . 1_556 ? K4A N2A K3A 152.95(15) 1_556 1_565 ? K4A N2A K3A 97.10(11) 2_676 1_565 ? K4A N2A K4A 107.21(11) 2_676 1_556 ? N1A K2A C1A 20.02(12) 2_667 2_667 ? N1A K2A C4A 110.36(11) 2_667 1_556 ? N1A K2A C4A 69.73(12) 2_667 2_667 ? N1A K2A C5A 160.65(11) 2_667 1_556 ? N1A K2A N5A 163.66(11) 2_667 1_556 ? N1A K2A C6A 108.85(13) 2_667 2_767 ? N1A K2A N7A 66.05(13) 2_667 2_767 ? N3A K2A N1A 83.74(11) . 2_667 ? N3A K2A C1A 80.34(11) . 2_667 ? N3A K2A C4A 156.06(12) . 1_556 ? N3A K2A C4A 77.86(10) . 2_667 ? N3A K2A N4A 155.76(11) . 1_556 ? N3A K2A N4A 80.28(11) . 2_667 ? N3A K2A C5A 109.63(11) . 1_556 ? N3A K2A N5A 88.86(11) . 1_556 ? N3A K2A C6A 89.29(11) . 2_767 ? N3A K2A N6A 75.10(12) . 2_767 ? N3A K2A N7A 127.75(15) . 2_767 ? C4A K2A C1A 106.09(11) 1_556 2_667 ? C4A K2A C1A 49.71(13) 2_667 2_667 ? C4A K2A C4A 88.78(11) 1_556 2_667 ? C4A K2A C5A 52.43(11) 1_556 1_556 ? C4A K2A C6A 103.43(12) 1_556 2_767 ? N4A K2A N1A 90.17(12) 2_667 2_667 ? N4A K2A N1A 89.26(11) 1_556 2_667 ? N4A K2A C1A 85.15(11) 1_556 2_667 ? N4A K2A C1A 70.15(12) 2_667 2_667 ? N4A K2A C4A 20.46(11) 2_667 2_667 ? N4A K2A C4A 77.95(10) 1_556 2_667 ? N4A K2A C4A 21.35(10) 1_556 1_556 ? N4A K2A C4A 80.44(11) 2_667 1_556 ? N4A K2A N4A 76.56(11) 2_667 1_556 ? N4A K2A C5A 72.81(11) 1_556 1_556 ? N4A K2A C5A 78.84(11) 2_667 1_556 ? N4A K2A N5A 74.20(11) 2_667 1_556 ? N4A K2A N5A 91.62(12) 1_556 1_556 ? N4A K2A C6A 157.25(12) 2_667 2_767 ? N4A K2A C6A 114.91(11) 1_556 2_767 ? N4A K2A N7A 68.73(13) 1_556 2_767 ? N4A K2A N7A 137.40(11) 2_667 2_767 ? C5A K2A C1A 145.40(12) 1_556 2_667 ? C5A K2A C4A 98.73(12) 1_556 2_667 ? C5A K2A C6A 85.85(12) 1_556 2_767 ? N5A K2A C1A 143.97(12) 1_556 2_667 ? N5A K2A C4A 94.50(11) 1_556 2_667 ? N5A K2A C4A 72.31(11) 1_556 1_556 ? N5A K2A C5A 20.77(10) 1_556 1_556 ? N5A K2A C6A 85.52(12) 1_556 2_767 ? C6A K2A C1A 128.18(14) 2_767 2_667 ? C6A K2A C4A 167.14(11) 2_767 2_667 ? N6A K2A N1A 120.46(14) 2_767 2_667 ? N6A K2A C1A 136.50(14) 2_767 2_667 ? N6A K2A C4A 110.94(13) 2_767 1_556 ? N6A K2A C4A 149.42(11) 2_767 2_667 ? N6A K2A N4A 137.38(11) 2_767 2_667 ? N6A K2A N4A 127.75(12) 2_767 1_556 ? N6A K2A C5A 77.49(13) 2_767 1_556 ? N6A K2A N5A 71.11(13) 2_767 1_556 ? N6A K2A C6A 20.37(11) 2_767 2_767 ? N6A K2A N7A 84.63(11) 2_767 2_767 ? N7A K2A C1A 82.77(13) 2_767 2_667 ? N7A K2A C4A 76.19(14) 2_767 1_556 ? N7A K2A C4A 123.80(11) 2_767 2_667 ? N7A K2A C5A 112.09(14) 2_767 1_556 ? N7A K2A N5A 129.16(13) 2_767 1_556 ? N7A K2A C6A 64.27(11) 2_767 2_767 ? Mo1A C2A K3A 98.75(16) . 1_565 ? Mo1A C2A K4A 116.55(15) . 2_676 ? Mo1A C2A K4A 108.81(14) . 1_556 ? N2A C2A Mo1A 179.5(4) . . ? N2A C2A K3A 81.4(3) . 1_565 ? N2A C2A K4A 62.9(3) . 2_676 ? N2A C2A K4A 71.2(3) . 1_556 ? K3A C2A K4A 91.15(10) 1_565 2_676 ? K3A C2A K4A 144.60(14) 1_565 1_556 ? K4A C2A K4A 95.78(13) 1_556 2_676 ? K1A N3A K1A 104.88(11) 2_677 1_545 ? K1A N3A K4A 101.73(13) 2_677 1_556 ? K2A N3A K1A 105.17(13) . 2_677 ? K2A N3A K1A 98.26(11) . 1_545 ? K2A N3A K4A 84.23(11) . 1_556 ? C3A N3A K1A 99.8(3) . 2_677 ? C3A N3A K1A 79.7(3) . 1_545 ? C3A N3A K2A 154.5(3) . . ? C3A N3A K4A 86.0(3) . 1_556 ? K4A N3A K1A 151.54(14) 1_556 1_545 ? N1A K3A N2A 161.67(12) 2_666 1_545 ? N1A K3A C2A 155.14(11) 2_666 1_545 ? N1A K3A C5A 97.67(12) 2_666 1_545 ? N1A K3A C5A 67.31(11) 2_666 2_666 ? N1A K3A N5A 76.63(11) 2_666 1_545 ? N1A K3A C7A 126.34(15) 2_666 1_545 ? N1A K3A N7A 118.88(15) 2_666 1_545 ? N1A K3A O1A 128.92(10) 2_666 1_545 ? N2A K3A C5A 94.39(10) 1_545 2_666 ? N2A K3A C7A 65.40(13) 1_545 1_545 ? N2A K3A O1A 66.24(10) 1_545 1_545 ? C2A K3A N2A 21.00(11) 1_545 1_545 ? C2A K3A C5A 96.88(10) 1_545 2_666 ? C2A K3A N5A 80.21(11) 1_545 1_545 ? C2A K3A C7A 48.52(14) 1_545 1_545 ? C2A K3A N7A 64.73(12) 1_545 1_545 ? C2A K3A O1A 74.87(10) 1_545 1_545 ? N4A K3A N1A 91.96(12) . 2_666 ? N4A K3A N2A 83.05(11) . 1_545 ? N4A K3A C2A 104.00(12) . 1_545 ? N4A K3A C5A 78.73(11) . 2_666 ? N4A K3A C5A 153.42(12) . 1_545 ? N4A K3A N5A 150.27(11) . 1_545 ? N4A K3A N5A 78.23(11) . 2_666 ? N4A K3A C7A 137.84(14) . 1_545 ? N4A K3A N7A 129.12(13) . 1_545 ? N4A K3A N7A 73.79(14) . 2_766 ? N4A K3A O1A 72.26(10) . 1_545 ? C5A K3A N2A 80.06(11) 1_545 1_545 ? C5A K3A C2A 60.01(12) 1_545 1_545 ? C5A K3A C5A 82.25(12) 1_545 2_666 ? C5A K3A N5A 21.24(10) 1_545 1_545 ? C5A K3A C7A 49.02(12) 1_545 1_545 ? C5A K3A N7A 66.30(12) 1_545 1_545 ? C5A K3A O1A 118.20(10) 1_545 1_545 ? N5A K3A N1A 87.14(11) 2_666 2_666 ? N5A K3A N2A 74.59(10) 2_666 1_545 ? N5A K3A N2A 99.15(10) 1_545 1_545 ? N5A K3A C2A 77.83(11) 2_666 1_545 ? N5A K3A C5A 71.54(11) 1_545 2_666 ? N5A K3A C5A 19.86(10) 2_666 2_666 ? N5A K3A C5A 77.59(12) 2_666 1_545 ? N5A K3A N5A 73.91(14) 2_666 1_545 ? N5A K3A C7A 116.21(11) 2_666 1_545 ? N5A K3A C7A 66.38(12) 1_545 1_545 ? N5A K3A N7A 137.16(11) 2_666 1_545 ? N5A K3A N7A 79.68(13) 1_545 1_545 ? N5A K3A O1A 132.93(12) 2_666 1_545 ? N5A K3A O1A 135.85(10) 1_545 1_545 ? C7A K3A C5A 128.49(11) 1_545 2_666 ? C7A K3A O1A 69.79(12) 1_545 1_545 ? N7A K3A N1A 68.08(14) 2_766 2_666 ? N7A K3A N2A 77.09(13) 1_545 1_545 ? N7A K3A N2A 126.46(14) 2_766 1_545 ? N7A K3A C2A 134.42(13) 2_766 1_545 ? N7A K3A C5A 148.32(11) 1_545 2_666 ? N7A K3A C5A 132.77(15) 2_766 1_545 ? N7A K3A C5A 125.89(12) 2_766 2_666 ? N7A K3A N5A 124.34(15) 2_766 1_545 ? N7A K3A N5A 141.42(12) 2_766 2_666 ? N7A K3A C7A 102.35(13) 2_766 1_545 ? N7A K3A C7A 20.98(10) 1_545 1_545 ? N7A K3A N7A 81.42(13) 2_766 1_545 ? N7A K3A O1A 56.86(13) 1_545 1_545 ? N7A K3A O1A 60.91(13) 2_766 1_545 ? O1A K3A C5A 146.54(12) 1_545 2_666 ? Mo1A C3A K1A 118.42(15) . 2_677 ? Mo1A C3A K1A 100.87(17) . 1_545 ? Mo1A C3A K4A 108.62(14) . 1_556 ? K1A C3A K1A 95.73(10) 1_545 2_677 ? K1A C3A K4A 142.14(14) 1_545 1_556 ? N3A C3A Mo1A 178.4(3) . . ? N3A C3A K1A 78.5(3) . 1_545 ? N3A C3A K1A 60.2(3) . 2_677 ? N3A C3A K4A 72.6(3) . 1_556 ? K4A C3A K1A 90.73(13) 1_556 2_677 ? Mo1A C4A K1A 100.88(15) . 1_545 ? Mo1A C4A K2A 110.61(14) . 1_554 ? Mo1A C4A K2A 117.04(18) . 2_667 ? K1A C4A K2A 92.52(10) 1_545 2_667 ? K1A C4A K2A 142.29(17) 1_545 1_554 ? K2A C4A K2A 91.22(11) 1_554 2_667 ? N4A C4A Mo1A 178.4(3) . . ? N4A C4A K1A 80.0(2) . 1_545 ? N4A C4A K2A 69.1(3) . 1_554 ? N4A C4A K2A 61.5(2) . 2_667 ? K2A N4A K1A 99.78(11) 2_667 1_545 ? K2A N4A K1A 155.19(13) 1_554 1_545 ? K2A N4A K2A 103.44(11) 2_667 1_554 ? K3A N4A K1A 90.52(10) . 1_545 ? K3A N4A K2A 108.09(12) . 2_667 ? K3A N4A K2A 90.51(13) . 1_554 ? C4A N4A K1A 78.5(3) . 1_545 ? C4A N4A K2A 89.6(3) . 1_554 ? C4A N4A K2A 98.0(3) . 2_667 ? C4A N4A K3A 153.1(3) . . ? N1A K4A C1A 19.73(10) 2_676 2_676 ? N1A K4A N2A 83.72(11) 2_676 1_554 ? N1A K4A N2A 87.80(12) 2_676 2_676 ? N1A K4A C2A 104.76(11) 2_676 1_554 ? N1A K4A N3A 160.61(12) 2_676 1_554 ? N1A K4A C3A 154.87(11) 2_676 1_554 ? N1A K4A O1A 65.26(11) 2_676 2_776 ? N2A K4A C1A 68.19(11) 2_676 2_676 ? N2A K4A C1A 80.40(11) 1_554 2_676 ? N2A K4A N2A 72.79(11) 2_676 1_554 ? N2A K4A C2A 76.40(11) 2_676 1_554 ? N2A K4A C2A 21.17(11) 1_554 1_554 ? N2A K4A N3A 72.91(11) 2_676 1_554 ? N2A K4A N3A 92.19(11) 1_554 1_554 ? N2A K4A C3A 72.97(11) 1_554 1_554 ? N2A K4A C3A 76.60(12) 2_676 1_554 ? N2A K4A O1A 122.75(10) 1_554 2_776 ? N2A K4A O1A 144.73(13) 2_676 2_776 ? C2A K4A C1A 101.02(11) 1_554 2_676 ? N3A K4A C1A 140.88(11) 1_554 2_676 ? N3A K4A C2A 73.12(10) 1_554 1_554 ? N3A K4A C3A 21.38(10) 1_554 1_554 ? N3A K4A O1A 131.15(10) 1_554 2_776 ? C3A K4A C1A 140.76(11) 1_554 2_676 ? C3A K4A C2A 52.76(10) 1_554 1_554 ? N5A K4A N1A 83.96(12) . 2_676 ? N5A K4A C1A 78.83(12) . 2_676 ? N5A K4A N2A 150.05(13) . 1_554 ? N5A K4A N2A 79.55(11) . 2_676 ? N5A K4A C2A 153.98(11) . 1_554 ? N5A K4A N3A 90.47(11) . 1_554 ? N5A K4A C3A 111.79(11) . 1_554 ? N5A K4A N6A 75.19(13) . 2_766 ? N5A K4A O1A 75.53(11) . 2_776 ? N5A K4A O2A 133.25(13) . 2_776 ? N5A K4A O3A 129.4(2) . 2_776 ? N6A K4A N1A 124.76(13) 2_766 2_676 ? N6A K4A C1A 138.75(14) 2_766 2_676 ? N6A K4A N2A 133.53(14) 2_766 1_554 ? N6A K4A N2A 135.26(11) 2_766 2_676 ? N6A K4A C2A 116.24(14) 2_766 1_554 ? N6A K4A N3A 71.03(12) 2_766 1_554 ? N6A K4A C3A 79.37(13) 2_766 1_554 ? N6A K4A O1A 60.18(12) 2_766 2_776 ? O1A K4A C1A 82.69(11) 2_776 2_676 ? O1A K4A C2A 130.47(11) 2_776 1_554 ? O1A K4A C3A 136.10(11) 2_776 1_554 ? O2A K4A N1A 109.49(14) 2_776 2_676 ? O2A K4A C1A 126.61(14) 2_776 2_676 ? O2A K4A N2A 142.86(14) 2_776 2_676 ? O2A K4A N2A 76.68(13) 2_776 1_554 ? O2A K4A C2A 67.61(13) 2_776 1_554 ? O2A K4A N3A 87.82(14) 2_776 1_554 ? O2A K4A C3A 74.62(14) 2_776 1_554 ? O2A K4A N6A 60.17(13) 2_776 2_766 ? O2A K4A O1A 71.00(14) 2_776 2_776 ? O3A K4A N1A 73.5(2) 2_776 2_676 ? O3A K4A C1A 91.1(2) 2_776 2_676 ? O3A K4A N2A 72.1(2) 2_776 1_554 ? O3A K4A N2A 141.64(19) 2_776 2_676 ? O3A K4A C2A 76.5(2) 2_776 1_554 ? O3A K4A N3A 123.3(2) 2_776 1_554 ? O3A K4A C3A 107.0(2) 2_776 1_554 ? O3A K4A N6A 81.6(2) 2_776 2_766 ? O3A K4A O1A 54.0(2) 2_776 2_776 ? O3A K4A O2A 36.0(2) 2_776 2_776 ? Mo1A C5A K2A 107.94(15) . 1_554 ? Mo1A C5A K3A 118.61(16) . 2_666 ? Mo1A C5A K3A 99.66(16) . 1_565 ? K2A C5A K3A 88.67(10) 1_554 2_666 ? K3A C5A K2A 144.29(15) 1_565 1_554 ? K3A C5A K3A 97.75(12) 1_565 2_666 ? N5A C5A Mo1A 178.6(4) . . ? N5A C5A K2A 72.0(3) . 1_554 ? N5A C5A K3A 60.0(3) . 2_666 ? N5A C5A K3A 80.9(3) . 1_565 ? K2A N5A K3A 152.19(14) 1_554 1_565 ? K3A N5A K2A 99.48(11) 2_666 1_554 ? K3A N5A K3A 106.09(14) 2_666 1_565 ? K4A N5A K2A 84.04(12) . 1_554 ? K4A N5A K3A 108.75(13) . 2_666 ? K4A N5A K3A 97.67(11) . 1_565 ? C5A N5A K2A 87.2(3) . 1_554 ? C5A N5A K3A 77.8(3) . 1_565 ? C5A N5A K3A 100.1(3) . 2_666 ? C5A N5A K4A 150.8(4) . . ? Mo1A C6A K1A 94.62(14) . 1_545 ? Mo1A C6A K2A 124.00(17) . 2_767 ? K2A C6A K1A 141.33(16) 2_767 1_545 ? N6A C6A Mo1A 176.8(4) . . ? N6A C6A K1A 82.5(3) . 1_545 ? N6A C6A K2A 58.9(3) . 2_767 ? K2A N6A K1A 176.90(18) 2_767 1_545 ? K2A N6A K4A 86.74(11) 2_767 2_766 ? K4A N6A K1A 94.79(12) 2_766 1_545 ? C6A N6A K1A 77.7(3) . 1_545 ? C6A N6A K2A 100.7(3) . 2_767 ? C6A N6A K4A 172.3(4) . 2_766 ? Mo1A C7A K2A 118.64(18) . 2_767 ? Mo1A C7A K3A 97.78(17) . 1_565 ? K3A C7A K2A 143.49(15) 1_565 2_767 ? N7A C7A Mo1A 175.0(5) . . ? N7A C7A K2A 65.7(3) . 2_767 ? N7A C7A K3A 77.8(3) . 1_565 ? K2A N7A K3A 175.44(16) 2_767 1_565 ? K3A N7A K2A 85.92(11) 2_766 2_767 ? K3A N7A K3A 98.58(13) 2_766 1_565 ? C7A N7A K2A 94.3(4) . 2_767 ? C7A N7A K3A 175.9(6) . 2_766 ? C7A N7A K3A 81.2(3) . 1_565 ? K1A O1A K3A 174.40(16) . 2_766 ? K1A O1A K3A 86.05(10) . 1_565 ? K1A O1A K4A 99.00(15) . 2_776 ? K3A O1A K3A 88.50(13) 1_565 2_766 ? K4A O1A K3A 173.83(15) 2_776 1_565 ? K4A O1A K3A 86.37(9) 2_776 2_766 ? K1A O2A K4A 111.9(2) . 2_776 ? K4A O3A K1A 109.5(3) 2_776 . ? O3A O3A K1A 111.1(9) 2_777 . ? O3A O3A K4A 124.0(11) 2_777 2_776 ? 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 K1A N1A C1A K2A 93.00(14) 2_677 . . 2_667 ? K1A N1A C1A K3A 175.9(2) 2_677 . . 2_666 ? K1A N1A C1A K4A -89.50(17) 2_677 . . 2_676 ? K1A N2A C2A K3A -62.1(7) . . . 1_565 ? K1A N2A C2A K4A -157.9(7) . . . 2_676 ? K1A N2A C2A K4A 95.1(7) . . . 1_556 ? K1A N3A C3A K1A -103.50(13) 2_677 . . 1_545 ? K1A N3A C3A K1A 103.50(13) 1_545 . . 2_677 ? K1A N3A C3A K4A 101.24(15) 2_677 . . 1_556 ? K1A N3A C3A K4A -155.26(11) 1_545 . . 1_556 ? K1A C4A N4A K2A 98.42(12) 1_545 . . 2_667 ? K1A C4A N4A K2A -158.06(12) 1_545 . . 1_554 ? K1A C4A N4A K3A -67.7(6) 1_545 . . . ? K1A C6A N6A K2A 177.3(2) 1_545 . . 2_767 ? K2A N1A C1A K1A -93.00(14) 2_667 . . 2_677 ? K2A N1A C1A K3A 82.86(14) 2_667 . . 2_666 ? K2A N1A C1A K4A 177.5(2) 2_667 . . 2_676 ? K2A N3A C3A K1A 87.6(8) . . . 1_545 ? K2A N3A C3A K1A -168.9(9) . . . 2_677 ? K2A N3A C3A K4A -67.7(7) . . . 1_556 ? K2A C4A N4A K1A 158.06(12) 1_554 . . 1_545 ? K2A C4A N4A K1A -98.42(12) 2_667 . . 1_545 ? K2A C4A N4A K2A 103.52(13) 2_667 . . 1_554 ? K2A C4A N4A K2A -103.52(13) 1_554 . . 2_667 ? K2A C4A N4A K3A 90.3(6) 1_554 . . . ? K2A C4A N4A K3A -166.2(7) 2_667 . . . ? K2A C5A N5A K3A 99.14(14) 1_554 . . 2_666 ? K2A C5A N5A K3A -156.41(11) 1_554 . . 1_565 ? K2A C5A N5A K4A -72.5(7) 1_554 . . . ? K2A C6A N6A K1A -177.3(2) 2_767 . . 1_545 ? K2A C7A N7A K3A -178.9(2) 2_767 . . 1_565 ? K3A N1A C1A K1A -175.9(2) 2_666 . . 2_677 ? K3A N1A C1A K2A -82.86(14) 2_666 . . 2_667 ? K3A N1A C1A K4A 94.64(15) 2_666 . . 2_676 ? K3A N2A C2A K4A -95.73(11) 1_565 . . 2_676 ? K3A N2A C2A K4A 157.22(10) 1_565 . . 1_556 ? K3A C5A N5A K2A -99.14(14) 2_666 . . 1_554 ? K3A C5A N5A K2A 156.41(11) 1_565 . . 1_554 ? K3A C5A N5A K3A 104.45(15) 2_666 . . 1_565 ? K3A C5A N5A K3A -104.45(15) 1_565 . . 2_666 ? K3A C5A N5A K4A 83.9(7) 1_565 . . . ? K3A C5A N5A K4A -171.7(8) 2_666 . . . ? K3A C7A N7A K2A 178.9(2) 1_565 . . 2_767 ? K4A N1A C1A K1A 89.50(17) 2_676 . . 2_677 ? K4A N1A C1A K2A -177.5(2) 2_676 . . 2_667 ? K4A N1A C1A K3A -94.64(15) 2_676 . . 2_666 ? K4A N2A C2A K3A -157.22(10) 1_556 . . 1_565 ? K4A N2A C2A K3A 95.73(11) 2_676 . . 1_565 ? K4A N2A C2A K4A 107.05(13) 1_556 . . 2_676 ? K4A N2A C2A K4A -107.05(13) 2_676 . . 1_556 ? K4A N3A C3A K1A 155.26(11) 1_556 . . 1_545 ? K4A N3A C3A K1A -101.24(15) 1_556 . . 2_677 ? _shelx_res_file ; 1_cr1_pristine_a.res created by SHELXL-2014/7 TITL _1_Mo_be_405nm_1.res in P-1 CELL 0.6889 8.9201 9.3166 9.7444 86.9 81.977 70.807 ZERR 2 0.0005 0.0006 0.0007 0.006 0.006 0.006 LATT 1 SFAC C K Mo N O DISP C 0.0032 0.0016 10.6366 DISP K 0.1938 0.2386 950.8869 DISP Mo -1.8748 0.6623 2734.3714 DISP N 0.0061 0.0032 18.0258 DISP O 0.0106 0.0058 29.5954 UNIT 14 8 2 14 4 L.S. 50 PLAN 1 SIZE 0.01 0.03 0.05 TEMP -243.1(10) CONF FREE O3A O2A list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.053700 FVAR 0.39573 0.64051 PART 2 MO1A 3 0.716383 0.687861 0.725771 11.00000 0.01699 0.00714 = 0.00680 -0.00174 -0.00107 -0.00232 K1A 2 0.721954 1.281597 0.915360 11.00000 0.01705 0.00971 = 0.01313 -0.00097 -0.00366 -0.00250 N1A 4 0.315851 0.814080 0.774857 11.00000 0.02781 0.02521 = 0.01892 -0.00463 -0.00399 -0.01308 C1A 1 0.453128 0.769506 0.756271 11.00000 0.03041 0.01309 = 0.00728 -0.00087 -0.00334 -0.01118 N2A 4 0.641055 1.028540 0.858018 11.00000 0.01948 0.01253 = 0.00834 -0.00100 0.00170 -0.00377 K2A 2 0.708549 0.486974 1.325309 11.00000 0.01507 0.01166 = 0.00953 0.00127 -0.00228 -0.00513 C2A 1 0.668280 0.909033 0.811495 11.00000 0.01632 0.01127 = 0.00679 -0.00076 -0.00094 -0.00654 N3A 4 0.635042 0.593654 1.056334 11.00000 0.01767 0.01134 = 0.01418 -0.00259 -0.00214 -0.00312 K3A 2 0.723103 0.087315 0.533267 11.00000 0.03239 0.01045 = 0.01324 0.00054 -0.00040 -0.00934 C3A 1 0.665762 0.627214 0.940576 11.00000 0.01390 0.00562 = 0.01340 -0.00201 -0.00521 -0.00079 C4A 1 0.668952 0.493041 0.655655 11.00000 0.01108 0.01372 = 0.00556 0.00154 0.00106 -0.00169 N4A 4 0.639908 0.390443 0.617317 11.00000 0.01209 0.01643 = 0.00761 0.00321 -0.00061 -0.00439 K4A 2 0.721096 0.869832 0.132782 11.00000 0.02750 0.01059 = 0.01376 0.00303 -0.00196 -0.00399 C5A 1 0.662710 0.775358 0.522732 11.00000 0.01628 0.00851 = 0.01020 -0.00486 0.00155 -0.00499 N5A 4 0.630607 0.822650 0.414018 11.00000 0.02511 0.01615 = 0.01295 0.00062 -0.00088 -0.00865 C6A 1 0.924215 0.507725 0.765804 11.00000 0.01795 0.02340 = 0.02144 0.00370 -0.00394 -0.00871 N6A 4 1.034089 0.406409 0.792622 11.00000 0.01134 0.03925 = 0.03705 0.00994 0.00087 -0.00151 C7A 1 0.917180 0.754644 0.641318 11.00000 0.01565 0.02695 = 0.03552 0.00819 -0.00413 -0.00392 N7A 4 1.019931 0.802107 0.596978 11.00000 0.01199 0.04258 = 0.08540 0.01904 0.00283 -0.00886 O1A 5 0.991855 1.107889 0.717314 11.00000 0.02558 0.02585 = 0.07959 0.00847 0.00373 -0.00700 O2A 5 0.985254 1.245602 1.048610 21.00000 0.01160 0.02761 = 0.02018 0.00075 -0.00357 0.00167 O3A 5 1.005477 1.061145 0.997126 -21.00000 0.00870 0.02519 = 0.02519 0.00305 -0.00139 -0.00300 HKLF 4 REM _1_Mo_be_405nm_1.res in P-1 REM R1 = 0.0506 for 2753 Fo > 4sig(Fo) and 0.0775 for all 4004 data REM 200 parameters refined using 0 restraints END WGHT 0.0537 0.0000 REM Highest difference peak 3.819, deepest hole -1.219, 1-sigma level 0.188 Q1 1 0.6289 0.6984 0.7495 11.00000 0.05 3.82 ; _shelx_res_checksum 8565 _shelx_hkl_file ; -11 -8 1 26.68 13.78 -11 -7 1 266.56 30.84 -11 -7 1 329.55 30.93 -11 -7 2 17.80 12.11 11 7 -2 18.63 9.55 11 7 -3 18.92 10.95 -11 -6 1 2.39 9.78 -11 -6 1 13.65 9.08 -11 -6 2 7.93 9.81 -11 -6 2 13.87 10.62 -11 -6 2 4.73 9.50 11 6 -2 6.64 9.37 -11 -6 3 11.30 11.16 -11 -6 3 9.53 11.10 11 6 -3 8.58 9.71 -11 -5 1 12.24 10.18 -11 -5 1 15.85 10.48 -11 -5 1 11.76 9.94 11 5 -1 2.87 8.17 -11 -5 2 2.84 9.77 -11 -5 2 10.61 10.35 -11 -5 2 2.37 10.63 -11 -5 3 8.53 10.46 -11 -5 3 11.95 10.70 -11 -5 3 2.14 9.31 -11 -5 4 76.44 14.07 -11 -4 1 70.76 12.93 -11 -4 1 97.72 13.49 -11 -4 1 49.94 12.64 11 4 -1 80.18 11.75 -11 -4 2 64.49 12.55 -11 -4 2 18.49 10.54 -11 -4 2 31.11 11.27 -11 -4 3 77.74 13.70 -11 -4 3 49.77 12.34 -11 -4 3 49.25 13.12 -11 -4 4 5.56 10.98 -11 -4 4 1.68 9.13 -11 -3 1 17.69 10.02 -11 -3 1 14.04 9.22 -11 -3 1 11.60 16.42 -11 -3 1 14.71 10.07 -11 -3 2 108.66 16.05 -11 -3 2 94.15 14.70 -11 -3 2 107.12 15.77 -11 -3 3 19.55 9.52 -11 -3 3 8.48 11.23 -11 -3 4 177.10 20.98 -11 -3 4 192.19 22.07 11 3 -4 167.79 27.33 -11 -2 1 385.58 37.36 -11 -2 1 338.34 35.31 -11 -2 1 398.03 39.64 -11 -2 1 408.85 37.96 -11 -2 2 15.23 10.82 -11 -2 2 3.95 8.69 -11 -2 2 11.30 11.34 -11 -2 3 85.85 12.81 -11 -2 3 82.65 14.52 11 2 -3 41.91 23.44 -11 -2 4 1.86 9.45 11 2 -4 1.32 20.93 -11 -1 1 30.57 10.24 -11 -1 1 23.76 8.89 -11 -1 1 24.94 12.47 -11 -1 1 19.67 11.39 -11 -1 2 4.11 8.54 -11 -1 2 -7.95 10.97 11 1 -2 -4.93 21.36 -11 -1 3 223.58 23.19 11 1 -3 201.10 34.46 -11 0 1 -3.83 7.87 -11 0 1 5.33 10.79 -11 0 1 0.00 11.83 11 0 -1 33.64 22.67 -11 0 2 10.63 8.36 -11 0 2 0.59 11.52 11 0 -2 14.39 21.59 11 0 -3 15.45 23.39 -11 1 1 1.46 8.10 -11 1 1 8.12 10.08 -11 1 1 2.97 13.44 11 -1 -1 1.03 21.55 -11 1 2 -3.72 8.15 -11 1 2 -0.18 9.67 -10 -9 1 -5.19 14.03 -10 -9 1 -0.11 6.78 10 9 -1 7.70 5.20 10 9 -1 4.02 4.37 10 9 -1 -0.68 9.21 -10 -9 2 192.50 23.87 10 9 -2 154.90 20.99 -10 -8 1 42.07 13.83 -10 -8 1 46.17 9.53 -10 -8 2 9.64 12.75 -10 -8 2 8.89 6.95 10 8 -2 15.56 9.50 -10 -8 3 60.32 15.45 -10 -8 3 56.88 9.76 10 8 -3 50.21 12.48 10 8 -4 1.10 10.24 -10 -7 1 -2.64 10.91 -10 -7 1 -0.35 7.73 10 7 -1 7.22 8.36 -10 -7 2 23.23 11.95 -10 -7 2 25.79 8.71 10 7 -2 33.70 10.88 -10 -7 3 17.56 11.29 -10 -7 3 18.74 11.99 -10 -7 3 6.21 7.07 10 7 -3 20.69 9.43 -10 -7 4 39.07 12.99 -10 -7 4 12.51 12.58 -10 -7 4 21.19 8.10 10 7 -4 22.76 10.92 -10 -7 5 -2.53 11.90 10 7 -5 5.91 10.91 -10 -6 1 24.48 10.19 -10 -6 1 41.14 11.73 -10 -6 1 36.28 9.91 10 6 -1 13.37 8.61 -10 -6 2 16.18 11.17 -10 -6 2 17.27 10.94 -10 -6 2 4.52 8.01 10 6 -2 11.82 9.38 -10 -6 3 303.37 29.32 -10 -6 3 250.89 27.70 -10 -6 3 263.79 26.58 10 6 -3 234.35 27.49 -10 -6 4 69.26 13.92 -10 -6 4 38.28 12.94 -10 -6 4 53.16 10.04 10 6 -4 48.01 12.56 -10 -6 5 66.32 14.30 -10 -6 5 30.28 12.40 -10 -6 5 28.34 9.44 10 6 -5 33.05 12.68 10 6 -6 9.27 7.85 -10 -5 1 43.71 11.11 -10 -5 1 24.07 10.55 -10 -5 1 21.45 21.99 -10 -5 1 27.62 10.19 10 5 -1 30.54 8.81 -10 -5 2 79.64 13.28 -10 -5 2 55.30 12.71 -10 -5 2 61.25 12.06 10 5 -2 81.70 13.37 -10 -5 3 8.78 11.53 -10 -5 3 10.53 10.17 -10 -5 3 3.42 8.34 -10 -5 4 1.97 11.44 -10 -5 4 32.98 11.29 -10 -5 4 12.46 8.76 10 5 -4 1.51 9.68 10 5 -4 7.90 9.63 -10 -5 5 380.55 39.61 -10 -5 5 397.74 38.26 -10 -5 5 401.60 37.52 10 5 -5 370.75 37.69 -10 -5 6 30.20 12.42 10 5 -6 13.31 9.23 -10 -4 1 1.53 9.65 -10 -4 1 14.57 9.51 -10 -4 1 15.12 19.54 -10 -4 1 25.12 9.95 -10 -4 2 421.18 41.31 -10 -4 2 415.20 40.06 -10 -4 2 450.60 41.35 -10 -4 3 6.66 10.87 -10 -4 3 12.28 9.99 -10 -4 3 5.88 9.52 10 4 -3 12.61 13.92 -10 -4 4 21.28 11.69 -10 -4 4 37.95 11.43 -10 -4 4 38.72 10.62 10 4 -4 34.11 13.88 -10 -4 5 22.73 12.72 -10 -4 5 8.58 10.77 -10 -4 5 3.55 9.16 10 4 -5 7.68 11.94 10 4 -6 16.95 10.81 -10 -3 1 35.39 10.58 -10 -3 1 36.41 10.30 -10 -3 1 36.61 16.53 -10 -3 1 31.20 11.06 10 3 -1 33.05 8.76 -10 -3 2 25.19 10.36 -10 -3 2 11.61 9.14 -10 -3 2 24.61 10.70 10 3 -2 7.46 20.30 -10 -3 3 7.62 10.86 -10 -3 3 10.91 9.43 -10 -3 3 0.27 9.45 10 3 -3 3.14 21.13 -10 -3 4 73.53 14.59 -10 -3 4 104.15 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144.73 29.08 4 6 -3 176.09 15.65 4 6 -3 167.73 16.26 4 6 -3 155.72 18.61 4 6 -3 135.62 19.07 -4 -6 4 6.48 11.91 -4 -6 4 5.50 12.08 4 6 -4 9.09 4.06 4 6 -4 11.69 5.21 4 6 -4 7.05 10.48 4 6 -4 12.08 9.34 -4 -6 5 5.97 11.62 -4 -6 5 16.66 13.41 4 6 -5 20.72 5.29 4 6 -5 6.71 11.20 4 6 -6 6.61 4.03 4 6 -6 6.15 11.07 4 6 -6 2.38 9.84 -4 -6 7 17.98 13.37 -4 -6 7 33.83 14.51 4 6 -7 19.44 4.64 4 6 -7 24.47 5.24 4 6 -7 17.70 13.01 4 6 -7 23.49 10.48 -4 -6 8 302.95 34.67 -4 -6 8 355.74 35.24 4 6 -8 295.32 33.08 4 6 -8 323.38 32.36 -4 -6 9 120.02 20.37 4 6 -9 112.37 17.63 -4 -6 10 -8.30 14.87 4 6 -10 -1.75 11.09 -4 -5 1 65.03 11.81 -4 -5 1 112.33 13.86 -4 -5 1 120.95 21.43 4 5 -1 85.50 9.02 4 5 -1 87.92 9.96 4 5 -1 94.72 11.65 4 5 -1 93.41 12.21 -4 -5 2 90.18 12.51 -4 -5 2 57.72 12.35 -4 -5 2 52.39 18.89 4 5 -2 84.47 7.94 4 5 -2 66.33 8.48 4 5 -2 63.18 10.34 4 5 -2 58.73 10.87 -4 -5 3 43.12 11.99 -4 -5 3 52.12 12.69 -4 -5 3 91.49 19.68 4 5 -3 66.85 7.36 4 5 -3 57.71 7.81 4 5 -3 70.24 11.29 4 5 -3 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22.75 0 -5 10 189.21 20.19 0 5 -10 187.56 23.14 0 -5 11 141.43 19.87 0 5 -11 143.67 21.31 0 -4 1 111.88 13.19 0 -4 1 126.41 22.50 0 -4 1 128.06 22.94 0 4 -1 89.60 11.15 0 4 -1 120.82 19.65 0 4 -1 113.90 13.02 0 4 -1 134.52 16.89 0 -4 2 153.36 17.19 0 -4 2 138.49 20.98 0 -4 2 162.92 24.00 0 4 -2 179.70 16.07 0 4 -2 193.46 21.25 0 4 -2 177.71 17.80 0 4 -2 127.83 19.81 0 -4 3 34.19 7.61 0 -4 3 38.10 13.12 0 4 -3 36.69 5.95 0 4 -3 25.19 9.44 0 4 -3 49.97 9.33 0 4 -3 25.92 12.29 0 -4 4 58.62 8.90 0 -4 4 63.02 14.66 0 4 -4 67.06 7.98 0 4 -4 61.26 9.13 0 4 -4 70.74 11.38 0 4 -4 73.01 14.12 0 -4 5 -1.50 5.51 0 -4 5 -0.60 12.96 0 4 -5 -1.49 3.88 0 4 -5 -0.77 4.05 0 4 -5 -4.04 8.49 0 4 -5 -1.86 11.60 0 -4 6 10.37 6.35 0 -4 6 9.09 13.38 0 4 -6 12.76 3.82 0 4 -6 10.60 9.37 0 4 -6 7.08 11.17 0 -4 7 360.18 38.20 0 -4 7 456.38 36.21 0 -4 7 474.69 41.41 0 4 -7 355.47 33.82 0 4 -7 424.18 38.77 0 4 -7 506.24 41.23 0 -4 8 266.20 30.27 0 -4 8 294.52 32.47 0 4 -8 324.50 32.04 0 -4 9 20.98 11.91 0 -4 9 38.91 8.38 0 4 -9 32.60 12.41 0 -4 10 64.52 13.58 0 4 -10 36.62 12.84 0 -4 11 -1.32 12.08 0 4 -11 0.61 11.57 0 -4 12 656.99 58.84 0 4 -12 574.23 57.70 0 -3 1 194.66 17.55 0 -3 1 173.99 23.87 0 3 -1 161.55 16.01 0 3 -1 188.76 16.98 0 -3 2 44.21 7.02 0 -3 2 48.47 13.87 0 3 -2 39.65 6.02 0 3 -2 36.55 8.07 0 3 -2 37.59 10.98 0 -3 3 66.49 9.54 0 -3 3 84.21 14.65 0 -3 3 70.16 13.61 0 3 -3 78.35 8.87 0 3 -3 73.73 11.62 0 3 -3 87.69 14.94 0 -3 4 785.15 67.80 0 -3 4 905.37 71.90 0 3 -4 764.46 67.50 0 3 -4 840.12 69.76 0 3 -4 780.70 70.59 0 -3 5 358.09 34.30 0 -3 5 409.76 38.14 0 3 -5 401.56 33.89 0 3 -5 400.95 33.79 0 3 -5 416.77 36.81 0 3 -5 379.13 37.51 0 -3 6 48.31 7.03 0 -3 6 46.99 12.44 0 3 -6 39.06 4.87 0 3 -6 52.35 10.47 0 3 -6 42.54 12.10 0 -3 7 48.85 11.21 0 -3 7 58.14 7.86 0 -3 7 75.27 14.63 0 3 -7 39.28 4.76 0 3 -7 58.31 11.43 0 3 -7 45.24 12.64 0 -3 8 4.74 5.74 0 3 -8 -0.22 10.37 0 3 -8 -1.77 10.99 0 -3 9 1523.03 134.75 0 3 -9 1541.41 132.86 0 -3 10 62.56 13.64 0 3 -10 35.83 14.27 0 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311.86 26.32 0 -1 1 388.10 28.23 0 -1 1 342.74 28.67 0 1 -1 262.04 26.21 0 1 -1 260.19 26.90 0 1 -1 398.48 27.38 0 1 -1 299.64 28.59 0 1 -1 326.15 27.83 0 -1 2 -1.41 4.04 0 -1 2 0.40 3.02 0 -1 2 1.46 5.64 0 1 -2 1.99 2.22 0 1 -2 0.68 2.51 0 1 -2 -1.29 5.61 0 1 -2 0.58 4.00 0 1 -2 2.63 6.07 0 1 -2 4.84 7.21 0 -1 3 7428.22 594.14 0 -1 3 7405.11 609.28 0 1 -3 6425.80 593.66 0 1 -3 7079.45 596.87 0 1 -3 7866.55 599.05 0 1 -3 7101.03 597.38 0 -1 4 39.24 5.63 0 -1 4 25.21 6.73 0 1 -4 46.20 9.34 0 -1 5 484.08 41.16 0 -1 5 473.19 41.82 0 1 -5 512.98 43.82 0 1 -5 451.72 42.95 0 -1 6 20.08 8.09 0 -1 6 17.38 4.58 0 1 -6 13.27 8.72 0 1 -6 14.78 7.34 0 -1 7 35.23 9.77 0 -1 7 29.33 5.76 0 1 -7 36.94 10.70 0 1 -7 26.56 8.20 0 -1 8 516.35 52.29 0 -1 8 596.65 49.28 0 1 -8 558.89 52.60 0 -1 9 69.22 14.48 0 -1 10 120.79 17.86 0 1 -10 90.85 17.07 0 -1 11 4.00 11.30 0 1 -11 8.24 11.89 0 -1 12 15.89 12.66 0 1 -12 18.47 13.39 0 1 -13 -2.93 12.78 0 0 2 628.00 54.59 0 0 2 702.86 55.78 0 0 2 640.31 55.55 0 0 -2 656.61 55.66 0 0 -2 704.70 56.24 0 0 -2 703.04 56.10 0 0 -2 579.50 55.01 0 0 3 67.15 7.32 0 0 3 77.78 8.34 0 0 -3 77.63 9.41 0 0 -3 64.05 8.11 0 0 -3 73.85 9.04 0 0 -4 96.46 13.76 0 0 -4 105.64 11.66 0 0 5 782.66 72.05 0 0 5 747.02 67.95 0 0 -5 812.20 70.16 0 0 -5 856.67 72.45 0 0 -5 819.25 71.03 0 0 -5 870.10 69.27 0 0 6 105.74 15.79 0 0 6 140.14 13.98 0 0 -6 162.47 17.46 0 0 -6 190.21 16.81 0 0 7 85.03 12.23 0 0 7 46.12 7.32 0 0 -7 71.64 12.32 0 0 8 27.46 10.56 0 0 8 15.95 5.32 0 0 -8 13.20 10.51 0 0 -9 50.20 13.14 0 0 10 40.19 13.05 0 0 -10 52.16 14.24 0 0 11 66.12 15.69 0 0 -11 50.03 14.05 0 0 12 -6.35 12.74 0 0 -12 0.81 12.11 0 0 13 18.52 13.31 0 0 -13 3.94 12.00 0 1 0 45.70 4.73 0 1 0 51.33 7.36 0 1 0 55.23 5.16 0 1 0 42.67 5.97 0 -1 0 45.76 4.61 0 -1 0 58.91 7.15 0 -1 0 40.07 5.18 0 -1 0 50.16 4.78 0 -1 0 46.15 6.32 0 -1 0 56.26 7.90 0 -1 0 89.50 10.64 0 -1 0 55.33 6.12 0 1 1 371.24 35.26 0 1 1 341.88 36.42 0 1 1 456.36 35.25 0 1 1 399.98 35.03 0 -1 -1 414.53 35.48 0 -1 -1 392.58 37.21 0 -1 -1 466.93 35.50 0 -1 -1 482.94 37.41 0 -1 -1 461.96 39.75 0 -1 -1 402.28 35.25 0 1 2 1779.90 182.52 0 1 2 2095.60 190.35 0 1 2 2218.61 193.14 0 -1 -2 2307.04 181.87 0 -1 -2 2440.99 185.52 0 -1 -2 2388.44 187.46 0 1 3 39.34 6.12 0 1 3 59.34 8.99 0 1 3 35.85 4.95 0 -1 -3 25.86 6.72 0 -1 -3 25.69 10.43 0 -1 -3 24.42 13.95 0 -1 -3 30.92 3.58 0 1 4 167.75 16.66 0 1 4 157.94 14.32 0 -1 -4 158.02 19.23 0 -1 -4 127.05 22.27 0 -1 -4 150.49 13.75 0 1 5 117.07 14.01 0 1 5 104.52 12.05 0 1 5 120.79 11.80 0 -1 -5 114.18 14.34 0 -1 -5 117.88 14.31 0 -1 -5 110.70 19.82 0 -1 -5 117.53 11.01 0 1 6 61.27 10.01 0 1 6 43.58 6.90 0 -1 -6 33.65 9.67 0 -1 -6 56.22 8.69 0 -1 -6 29.57 14.00 0 1 7 163.20 18.84 0 1 7 146.76 15.85 0 -1 -7 191.70 19.84 0 -1 -7 176.54 17.21 0 1 8 78.66 13.70 0 1 8 65.31 8.65 0 -1 -8 82.81 13.50 0 -1 -8 61.25 9.83 0 -1 -9 12.98 10.72 0 1 10 59.78 14.29 0 -1 -10 61.59 14.90 0 1 11 -4.29 13.80 0 -1 -11 4.00 10.37 0 1 12 336.29 35.19 0 -1 -12 305.75 33.90 0 1 13 108.54 19.43 0 2 0 321.23 27.46 0 2 0 274.62 30.40 0 2 0 346.52 28.26 0 2 0 381.59 28.97 0 -2 0 246.72 26.37 0 -2 0 331.94 30.06 0 -2 0 345.93 27.50 0 -2 0 320.60 29.68 0 -2 0 386.94 33.36 0 -2 0 341.68 34.18 0 2 1 180.42 16.81 0 2 1 237.47 22.17 0 2 1 213.91 18.68 0 -2 -1 190.18 17.12 0 -2 -1 225.62 23.23 0 -2 -1 254.51 26.92 0 2 2 5.89 4.65 0 2 2 -2.70 9.69 0 2 2 6.57 4.18 0 -2 -2 6.30 3.77 0 -2 -2 2.14 9.53 0 -2 -2 0.00 16.40 0 -2 -2 8.73 4.54 0 2 3 76.25 9.23 0 2 3 83.10 10.64 0 -2 -3 75.83 9.52 0 -2 -3 109.16 13.69 0 -2 -3 80.14 20.42 0 -2 -4 60.45 9.40 0 -2 -4 26.40 15.21 0 -2 -4 36.68 21.52 0 2 5 235.91 23.25 0 2 5 230.32 25.73 0 2 5 236.81 22.12 0 -2 -5 242.50 23.56 0 -2 -5 264.91 27.16 0 2 6 8.08 7.93 0 2 6 9.02 11.57 0 2 6 10.74 4.92 0 -2 -6 12.24 7.91 0 -2 -6 12.65 10.99 0 2 7 47.33 11.04 0 2 7 44.33 7.64 0 -2 -7 65.24 10.98 0 -2 -7 56.72 10.91 0 2 8 33.41 10.95 0 -2 -8 18.48 10.47 0 -2 -8 27.03 8.47 0 2 9 912.88 77.09 0 -2 -9 797.80 75.45 0 2 10 93.10 17.21 0 2 11 167.06 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11.54 15.85 0 -4 0 18.32 23.53 0 4 1 206.21 20.86 0 4 1 271.07 29.30 0 4 1 262.81 21.93 0 -4 -1 197.58 19.00 0 -4 -1 294.62 36.15 0 4 2 3.75 14.37 0 4 2 2.44 4.53 0 4 2 2.50 8.30 0 -4 -2 0.98 3.46 0 -4 -2 -3.66 23.25 0 4 3 1639.59 146.50 0 4 3 1612.57 150.49 0 4 3 1854.84 146.52 0 -4 -3 1771.81 151.35 0 -4 -3 1807.74 156.23 0 4 4 94.27 11.44 0 4 4 110.64 18.91 0 -4 -4 92.13 10.03 0 -4 -4 93.52 16.90 0 -4 -4 47.91 24.07 0 4 5 149.20 16.73 0 4 5 185.81 22.89 0 4 5 170.41 18.69 0 -4 -5 142.38 15.39 0 -4 -5 164.95 20.68 0 -4 -5 124.75 26.90 0 4 6 39.21 9.04 0 4 6 24.15 14.13 0 4 6 38.19 9.16 0 -4 -6 36.91 15.35 0 -4 -6 16.74 21.98 0 4 7 3.26 12.53 0 -4 -7 4.25 22.75 0 5 0 1450.49 122.00 0 5 0 1368.65 116.31 0 5 0 1363.73 117.88 0 -5 0 1311.83 121.22 0 -5 0 1420.13 124.59 0 -5 0 1334.74 124.81 0 5 1 9.13 4.53 0 5 1 9.43 15.79 0 5 1 12.27 4.58 0 5 1 21.81 10.31 0 -5 -1 19.41 17.99 0 -5 -1 17.36 21.07 0 5 2 424.60 44.60 0 5 2 438.65 38.94 0 5 2 458.42 40.23 0 -5 -2 451.49 46.60 0 -5 -2 401.69 49.05 0 5 3 141.24 22.33 0 -5 -3 121.99 21.25 0 -5 -3 133.36 26.97 0 5 4 45.06 17.86 0 -5 -4 47.40 16.08 0 -5 -4 36.30 25.23 0 5 5 1549.14 136.74 0 -5 -5 1575.91 135.66 0 -5 -5 1462.85 141.15 0 5 6 -0.68 15.63 0 5 6 -1.00 8.78 0 -5 -6 -0.46 22.52 0 5 7 163.94 24.01 0 -5 -7 156.60 30.77 0 6 0 42.89 6.40 0 6 0 11.68 15.82 0 6 0 19.97 11.24 0 -6 0 25.62 11.12 0 -6 0 45.18 20.07 0 -6 0 34.28 21.71 0 6 1 3.88 14.74 0 6 1 15.88 9.89 0 -6 -1 6.00 18.80 0 -6 -1 10.59 22.62 0 6 2 1970.58 165.79 0 6 2 1949.23 159.70 0 -6 -2 1811.89 165.19 0 -6 -2 1638.60 167.15 0 6 3 25.51 17.59 0 -6 -3 29.31 18.40 0 -6 -3 0.26 24.17 0 6 4 33.54 19.37 0 -6 -4 28.15 17.62 0 -6 -4 22.16 25.08 0 6 5 19.21 18.81 0 -6 -5 -5.97 16.61 0 -6 -5 22.05 24.72 0 6 6 28.67 18.96 0 6 6 25.05 10.43 0 -6 -6 24.54 24.51 0 6 7 174.15 26.88 0 -6 -7 154.05 32.03 0 7 0 -0.25 16.40 0 7 0 10.83 11.60 0 -7 0 0.00 20.01 0 -7 0 6.97 21.78 0 7 1 28.17 19.02 0 7 1 20.01 11.81 0 -7 -1 46.52 22.44 0 -7 -1 30.66 24.65 0 7 2 0.02 17.90 0 7 2 1.43 9.66 0 -7 -2 3.47 19.91 0 -7 -2 5.50 24.03 0 7 3 72.02 22.07 0 -7 -3 61.24 23.05 0 -7 -3 86.74 28.88 0 -7 -4 243.27 31.98 0 -7 -4 204.23 36.75 0 -7 -5 296.23 42.54 0 7 6 -1.28 19.45 0 7 7 150.03 26.75 0 -7 -7 125.10 32.80 0 8 0 9.42 11.92 0 -8 0 1.30 21.41 0 -8 0 0.10 21.34 0 8 1 273.05 35.56 0 8 1 286.65 30.12 0 -8 -1 289.10 38.71 0 8 2 329.13 39.53 0 -8 -2 327.34 41.76 0 8 3 9.94 20.35 0 -8 -3 14.73 21.87 0 8 4 110.14 25.53 0 -8 -4 89.74 31.66 0 8 5 -6.21 19.91 0 -8 -5 1.46 26.27 0 8 6 365.14 41.42 0 -8 -6 273.35 43.15 0 8 7 194.58 32.23 0 -8 -7 201.85 36.66 0 9 0 9.51 18.20 0 9 0 2.90 12.44 0 -9 0 9.69 21.82 0 9 1 41.13 20.29 0 -9 -1 60.81 24.65 0 9 2 -2.30 19.28 0 -9 -2 8.60 24.33 0 -9 -2 15.20 24.25 0 9 3 459.67 49.92 0 -9 -3 433.46 54.28 0 9 4 108.95 24.34 0 -9 -4 113.92 29.60 0 9 5 24.42 22.70 0 -9 -5 7.41 27.55 0 9 6 76.92 23.33 0 -9 -6 77.20 28.19 0 9 7 -4.40 20.86 0 -9 -7 1.09 24.28 0 10 0 397.77 42.26 0 10 0 370.01 37.66 0 -10 0 325.10 46.73 0 -10 0 354.36 45.87 0 10 1 81.71 21.98 0 -10 -1 79.08 29.74 0 -10 -1 116.28 26.66 0 10 2 0.03 17.82 0 -10 -2 -1.09 21.42 0 10 3 51.73 21.70 0 -10 -3 40.99 24.79 0 10 4 31.74 20.91 0 -10 -4 24.43 26.67 0 10 5 566.17 58.57 0 -10 -5 487.79 58.89 0 10 6 -4.55 19.49 0 -10 -6 -7.16 24.10 0 10 7 61.61 22.94 0 -10 -7 35.98 25.04 0 11 0 94.58 22.51 0 -11 0 117.54 26.24 0 11 1 7.07 18.48 0 -11 -1 -0.01 21.74 0 11 2 566.98 57.40 0 -11 -2 490.61 58.69 0 11 3 -3.58 18.00 0 -11 -3 -2.41 21.69 0 11 4 39.37 19.19 0 -11 -4 27.88 25.14 0 -11 -5 0.99 21.35 0 -12 0 -5.08 21.10 1 -11 0 0.63 26.73 1 -11 0 2.47 22.16 -1 11 0 9.43 19.62 1 -11 1 1.24 27.17 -1 11 -1 -3.69 17.23 -1 11 -1 -1.86 13.12 1 -11 2 189.23 35.10 -1 11 -2 107.37 21.81 -1 11 -2 108.56 20.39 1 -11 3 173.35 35.79 -1 11 -3 218.28 27.78 -1 11 -3 213.10 26.99 1 -11 4 46.10 27.08 -1 11 -4 30.09 8.03 1 -10 0 376.95 45.80 1 -10 0 286.52 40.07 -1 10 0 295.75 39.23 1 -10 1 106.22 30.47 1 -10 1 129.02 25.55 -1 10 -1 116.80 25.91 -1 10 -1 134.21 20.47 1 -10 2 1.58 24.41 -1 10 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33.18 1 -9 7 259.32 39.37 -1 9 -7 232.30 22.27 -1 9 -7 261.32 28.85 1 -9 8 33.03 26.14 1 -8 0 27.60 23.91 -1 8 0 10.36 18.07 -1 8 0 21.10 13.51 -1 8 -1 135.73 25.28 1 -8 2 2.64 17.32 -1 8 -2 8.05 6.57 -1 8 -2 15.27 17.18 -1 8 -2 9.28 14.27 1 -8 3 63.97 12.03 1 -8 3 27.50 24.99 -1 8 -3 58.52 9.12 -1 8 -3 37.65 16.65 -1 8 -3 54.81 16.72 1 -8 4 412.09 41.68 1 -8 4 447.90 52.26 -1 8 -4 469.03 39.14 -1 8 -4 440.35 43.97 -1 8 -4 360.06 43.19 1 -8 5 0.34 9.43 1 -8 5 -7.85 18.45 1 -8 5 2.06 24.08 -1 8 -5 1.92 5.88 -1 8 -5 10.96 14.09 1 -8 6 219.81 25.00 1 -8 6 248.88 32.34 1 -8 6 218.01 36.97 -1 8 -6 242.26 22.65 -1 8 -6 243.21 28.90 1 -8 7 11.46 9.49 1 -8 7 2.41 17.51 -1 8 -7 3.16 5.51 -1 8 -7 -1.32 14.00 1 -8 8 75.55 14.11 1 -8 8 87.01 26.17 -1 8 -8 90.47 10.28 -1 8 -8 73.60 15.74 -1 8 -8 117.98 19.37 1 -8 9 53.00 11.66 1 -8 9 12.69 21.03 -1 8 -9 18.84 5.65 -1 8 -9 54.41 14.20 -1 8 -9 31.98 14.42 1 -7 0 62.28 24.60 1 -7 0 69.44 21.41 -1 7 0 55.70 20.61 -1 7 0 75.73 16.16 1 -7 1 390.13 41.69 1 -7 1 412.80 47.70 1 -7 1 451.15 47.90 -1 7 -1 405.37 37.08 -1 7 -1 425.76 45.08 -1 7 -1 419.48 41.82 1 -7 2 5.83 8.98 1 -7 2 2.71 17.32 1 -7 2 3.44 22.08 1 -7 2 13.42 18.46 -1 7 -2 7.71 6.20 -1 7 -2 0.47 15.32 -1 7 -2 10.94 13.61 1 -7 3 119.98 22.18 1 -7 3 128.58 25.93 -1 7 -3 79.37 11.36 -1 7 -3 131.26 19.70 1 -7 4 13.18 9.13 -1 7 -4 14.17 13.53 -1 7 -4 16.13 15.28 1 -7 5 97.31 15.14 1 -7 5 97.20 21.11 -1 7 -5 106.96 12.31 -1 7 -5 130.88 15.83 -1 7 -5 94.87 19.04 1 -7 6 67.17 12.37 1 -7 6 101.95 24.08 -1 7 -6 78.07 10.12 -1 7 -6 102.86 18.12 1 -7 7 92.68 14.28 1 -7 7 150.20 25.31 -1 7 -7 105.94 11.75 -1 7 -7 104.41 17.10 -1 7 -7 114.64 19.47 1 -7 8 1.51 9.07 1 -7 8 -12.62 18.89 -1 7 -8 1.84 4.69 -1 7 -8 -2.27 12.45 1 -7 9 -2.82 9.93 1 -7 9 0.49 8.39 1 -7 9 -3.01 18.44 -1 7 -9 2.32 4.19 -1 7 -9 2.54 12.55 -1 7 -9 9.98 14.52 1 -7 10 22.68 12.42 1 -7 10 46.99 10.34 1 -7 10 27.53 19.89 -1 7 -10 29.88 14.17 -1 7 -10 38.13 16.05 1 -6 0 153.04 18.98 1 -6 0 209.12 29.83 1 -6 0 172.19 28.16 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33.73 5.24 -1 6 -9 44.78 13.66 -1 6 -9 22.83 14.01 1 -6 10 43.80 12.70 1 -6 10 43.74 10.61 1 -6 10 56.94 20.96 -1 6 -10 76.57 14.94 -1 6 -10 96.97 17.45 1 -6 11 -2.82 11.64 1 -6 11 -2.87 8.73 -1 6 -11 0.01 12.21 1 -5 0 451.10 41.22 1 -5 0 436.57 47.62 1 -5 0 475.36 47.49 -1 5 0 419.07 40.35 -1 5 0 441.65 46.36 -1 5 0 456.92 39.20 -1 5 0 477.22 43.11 1 -5 1 150.12 15.42 1 -5 1 115.04 19.96 1 -5 1 140.93 23.79 1 -5 1 151.32 22.05 -1 5 -1 115.87 13.36 -1 5 -1 187.85 22.78 -1 5 -1 123.01 13.75 -1 5 -1 142.66 18.23 1 -5 2 -1.32 6.86 1 -5 2 2.79 13.58 1 -5 2 2.14 17.38 1 -5 2 9.26 13.73 -1 5 -2 2.07 4.81 -1 5 -2 0.80 12.93 -1 5 -2 -1.64 6.59 -1 5 -2 2.69 11.55 1 -5 3 46.25 8.38 1 -5 3 75.53 15.78 1 -5 3 42.62 17.39 -1 5 -3 37.65 7.03 -1 5 -3 35.53 13.99 -1 5 -3 60.23 9.91 -1 5 -3 62.79 15.00 1 -5 4 81.72 11.71 1 -5 4 81.81 18.70 -1 5 -4 86.35 9.90 -1 5 -4 80.61 13.98 -1 5 -4 83.08 12.60 -1 5 -4 77.61 17.01 1 -5 5 1589.83 130.99 1 -5 5 1458.20 140.16 -1 5 -5 1565.26 130.01 -1 5 -5 1501.02 131.66 -1 5 -5 1467.00 131.86 -1 5 -5 1584.06 134.60 1 -5 6 5.46 7.04 1 -5 6 6.40 15.28 -1 5 -6 -0.44 9.51 -1 5 -6 10.10 14.04 1 -5 7 157.58 17.55 1 -5 7 194.72 24.63 -1 5 -7 151.88 15.07 -1 5 -7 148.24 19.31 1 -5 8 -1.16 7.48 -1 5 -8 -1.48 4.02 -1 5 -8 -2.10 11.57 -1 5 -8 2.93 13.19 1 -5 9 5.22 7.77 1 -5 9 20.36 17.83 -1 5 -9 8.71 12.04 -1 5 -9 0.00 13.52 1 -5 10 405.23 37.72 1 -5 10 347.40 33.89 -1 5 -10 340.71 37.03 1 -5 11 27.05 11.57 1 -5 11 16.37 8.62 -1 5 -11 7.66 12.21 1 -4 0 75.41 11.47 1 -4 0 57.70 21.70 1 -4 0 78.30 20.12 -1 4 0 75.98 9.68 -1 4 0 97.86 19.44 -1 4 0 84.23 9.45 -1 4 0 106.95 15.32 1 -4 1 78.68 11.15 1 -4 1 65.87 17.96 1 -4 1 63.11 19.89 1 -4 1 100.48 19.49 -1 4 -1 71.21 9.33 -1 4 -1 74.89 18.01 -1 4 -1 87.06 10.28 -1 4 -1 97.74 15.80 1 -4 2 1959.95 160.43 1 -4 2 1915.22 173.86 1 -4 2 1651.75 178.38 1 -4 2 2071.99 182.16 -1 4 -2 1740.52 159.99 -1 4 -2 2035.16 165.00 -1 4 -2 2014.34 163.39 1 -4 3 84.20 10.74 1 -4 3 97.54 17.45 -1 4 -3 69.11 9.05 -1 4 -3 74.38 15.25 -1 4 -3 80.96 11.39 -1 4 -3 106.19 16.52 1 -4 4 76.89 10.83 1 -4 4 98.73 17.16 -1 4 -4 95.77 10.05 -1 4 -4 101.54 13.44 -1 4 -4 83.20 12.61 -1 4 -4 91.52 15.85 1 -4 5 3.90 5.56 1 -4 5 7.64 13.00 -1 4 -5 1.74 4.44 -1 4 -5 0.00 5.66 -1 4 -5 1.31 8.09 -1 4 -5 -0.15 12.70 1 -4 6 10.44 6.54 1 -4 6 8.13 15.03 -1 4 -6 11.60 4.51 -1 4 -6 15.79 10.05 -1 4 -6 21.33 13.34 1 -4 7 765.67 65.55 1 -4 7 799.58 71.27 -1 4 -7 736.19 64.57 -1 4 -7 766.65 68.20 -1 4 -7 784.57 70.06 1 -4 8 18.89 15.68 -1 4 -8 22.42 3.95 1 -4 9 279.62 24.82 -1 4 -9 223.40 28.27 -1 4 -9 227.58 28.65 1 -4 10 -4.22 10.61 1 -4 10 3.27 7.33 -1 4 -10 7.40 11.68 1 -4 11 47.47 13.38 1 -4 11 61.32 10.34 -1 4 -11 36.58 13.69 -1 4 -12 81.04 16.87 1 -3 0 119.10 12.41 1 -3 0 138.26 15.81 -1 3 0 88.06 10.27 -1 3 0 105.18 18.26 -1 3 0 118.86 10.76 1 -3 1 222.84 19.18 1 -3 1 229.09 26.99 -1 3 -1 181.57 23.81 -1 3 -1 183.86 18.93 -1 3 -1 218.84 23.02 1 -3 2 25.84 6.74 1 -3 2 33.09 15.77 -1 3 -2 23.41 5.57 -1 3 -2 13.56 11.48 -1 3 -2 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1585.20 148.49 -1 2 -1 1489.64 146.76 -1 2 -1 1639.15 139.60 1 -2 2 32.03 11.07 -1 2 -2 34.36 6.60 1 -2 3 355.73 29.10 -1 2 -3 311.64 28.70 -1 2 -3 323.58 30.74 -1 2 -3 341.13 33.14 1 -2 4 34.63 6.33 -1 2 -4 25.62 5.43 -1 2 -4 53.83 6.23 -1 2 -4 48.23 9.93 -1 2 -4 60.89 13.19 1 -2 5 227.61 21.24 -1 2 -5 233.14 20.41 -1 2 -5 230.68 20.17 -1 2 -5 253.05 24.44 -1 2 -5 255.13 25.95 1 -2 6 249.05 21.05 1 -2 6 216.49 24.20 -1 2 -6 216.68 19.49 -1 2 -6 248.72 24.37 -1 2 -6 255.11 25.25 1 -2 7 31.85 6.88 -1 2 -7 41.66 11.14 -1 2 -7 25.25 11.99 1 -2 8 120.36 13.08 -1 2 -8 130.02 17.72 -1 2 -8 113.71 17.40 -1 2 -9 3.70 11.46 1 -2 10 1.94 9.78 1 -2 10 3.51 5.86 -1 2 -10 11.45 13.17 1 -2 11 129.65 18.08 -1 2 -11 127.74 19.35 1 -2 12 138.18 18.98 -1 2 -12 96.59 17.80 1 -1 0 726.12 56.09 1 -1 0 724.43 56.32 1 -1 0 665.75 57.78 1 -1 0 636.58 59.99 -1 1 0 570.45 56.27 -1 1 0 671.80 62.97 -1 1 0 631.62 55.86 -1 1 0 732.68 57.72 1 -1 1 16.05 3.99 1 -1 1 14.40 10.04 1 -1 1 31.15 12.81 -1 1 -1 1.45 8.46 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5.45 8.89 10 6 4 4.69 11.55 -10 -6 -4 3.80 24.25 -10 -6 -4 4.33 9.61 10 6 5 43.32 10.95 10 6 5 40.73 14.01 -10 -6 -5 27.67 26.08 -10 -6 -5 24.21 11.21 10 6 6 26.87 10.55 10 6 6 20.92 14.10 -10 -6 -6 18.66 23.96 10 6 7 146.55 18.04 -10 -6 -7 101.21 29.59 10 6 8 0.74 9.81 -10 -6 -8 4.43 22.90 10 7 0 95.11 13.82 -10 -7 0 111.39 16.11 -10 -7 0 52.47 26.29 -10 -7 0 105.60 14.72 10 7 1 29.45 9.80 -10 -7 -1 10.71 12.05 -10 -7 -1 2.54 22.12 -10 -7 -1 24.79 9.20 10 7 2 19.46 10.82 -10 -7 -2 44.78 24.74 -10 -7 -2 19.80 9.32 10 7 3 4.00 11.49 -10 -7 -3 4.39 22.23 -10 -7 -3 0.00 8.70 10 7 4 306.17 26.86 10 7 4 191.57 25.67 -10 -7 -4 208.28 36.19 -10 -7 -4 231.28 25.38 10 7 5 8.88 10.52 10 7 5 6.53 12.33 -10 -7 -5 9.63 22.37 -10 -7 -5 3.69 9.44 10 7 6 29.35 10.24 -10 -7 -6 26.99 27.09 10 7 7 36.91 10.92 -10 -7 -7 -1.21 23.06 -10 -7 -8 -0.01 23.76 10 8 0 -1.81 5.24 10 8 0 -2.00 4.24 10 8 0 -3.66 8.19 -10 -8 0 0.59 12.76 -10 -8 0 -11.37 24.78 -10 -8 0 1.30 8.05 10 8 1 290.37 27.98 10 8 1 299.91 27.39 10 8 1 248.01 27.85 -10 -8 -1 259.12 30.11 -10 -8 -1 333.16 41.48 -10 -8 -1 264.06 27.71 10 8 2 10.69 5.99 10 8 2 15.26 5.00 10 8 2 8.40 10.52 -10 -8 -2 -4.19 22.34 -10 -8 -2 4.35 9.29 10 8 3 13.94 10.33 10 8 3 21.12 11.87 -10 -8 -3 -2.42 22.30 -10 -8 -3 -0.40 8.39 10 8 4 23.04 11.30 10 8 4 14.99 11.43 -10 -8 -4 2.67 22.88 -10 -8 -4 15.48 9.51 10 8 5 29.15 11.43 -10 -8 -5 8.23 24.09 10 8 6 315.60 31.80 -10 -8 -6 304.36 43.81 -10 -8 -7 -14.52 25.74 10 9 0 8.46 5.75 10 9 0 18.42 5.63 10 9 0 10.62 8.78 -10 -9 0 3.47 13.47 -10 -9 0 8.25 7.80 10 9 1 18.02 6.42 10 9 1 14.82 5.44 10 9 1 13.02 8.62 -10 -9 -1 6.93 28.06 -10 -9 -1 8.55 7.79 10 9 2 18.34 5.96 10 9 2 8.28 9.52 -10 -9 -2 0.24 24.38 -10 -9 -2 5.72 7.97 10 9 3 261.31 23.49 10 9 3 265.80 27.99 10 9 3 223.50 26.26 -10 -9 -3 150.44 36.91 -10 -9 -3 232.92 25.05 10 9 4 13.74 11.99 10 9 4 8.08 11.96 -10 -9 -4 6.44 24.45 10 9 5 79.22 15.16 -10 -9 -5 62.66 30.59 10 10 0 256.19 24.50 10 10 1 30.25 7.08 10 10 1 33.73 6.83 10 10 1 19.42 9.37 -10 -10 -1 12.34 28.46 -10 -10 -1 33.17 8.16 10 10 2 72.33 9.54 10 10 2 71.80 12.31 -10 -10 -2 30.51 30.18 -10 -10 -2 70.30 11.55 10 10 3 5.43 5.41 10 10 3 -3.01 12.87 10 10 3 4.81 10.02 -10 -10 -3 1.55 25.25 -10 -10 -3 0.51 7.90 11 -1 0 0.00 19.89 -11 1 0 0.73 7.44 -11 1 0 -1.17 11.02 -11 1 0 4.56 12.95 -11 1 -1 3.81 7.90 -11 1 -1 9.64 9.53 -11 1 -2 13.58 7.82 -11 1 -2 10.24 10.25 11 -1 3 165.47 20.18 -11 1 -3 151.43 18.10 -11 1 -3 173.49 21.13 11 -1 4 1.49 11.74 -11 0 0 296.46 31.13 -11 0 0 305.50 30.26 -11 0 0 305.34 32.39 -11 0 0 322.63 33.24 -11 0 -1 1.05 8.29 -11 0 -1 7.14 7.98 -11 0 -1 -3.29 10.35 -11 0 -1 9.44 12.81 11 0 2 15.83 11.15 -11 0 -2 21.72 8.66 -11 0 -2 15.65 8.16 -11 0 -2 16.09 11.39 -11 0 -2 25.03 13.59 11 0 3 68.88 14.02 -11 0 -3 55.60 10.00 -11 0 -3 54.48 10.23 -11 0 -3 41.01 12.27 -11 0 -3 59.35 15.97 11 0 4 2.41 11.70 -11 0 -4 3.05 7.80 -11 0 -4 2.34 11.55 -11 0 -4 3.75 13.81 11 0 5 204.27 25.66 -11 0 -5 222.02 22.44 -11 0 -5 209.55 25.51 -11 -1 0 1.38 9.32 -11 -1 0 -1.98 7.70 -11 -1 0 0.00 10.38 -11 -1 0 7.00 11.90 11 1 1 23.13 10.41 -11 -1 -1 30.99 9.76 -11 -1 -1 30.20 8.89 -11 -1 -1 18.58 12.22 -11 -1 -1 27.85 12.36 11 1 2 370.06 35.44 -11 -1 -2 406.58 35.53 -11 -1 -2 344.45 33.89 -11 -1 -2 340.13 36.44 -11 -1 -2 318.25 36.07 11 1 3 14.33 11.71 -11 -1 -3 27.67 8.56 -11 -1 -3 27.06 9.11 -11 -1 -3 15.15 12.51 -11 -1 -3 21.45 13.72 11 1 4 115.65 18.37 -11 -1 -4 121.37 14.98 -11 -1 -4 138.97 15.47 -11 -1 -4 114.61 19.19 -11 -1 -4 91.56 18.29 11 1 5 10.04 12.97 -11 -1 -5 7.87 7.29 -11 -1 -5 1.87 8.24 -11 -1 -5 3.57 13.72 -11 -1 -5 0.00 13.20 11 1 6 36.33 14.76 -11 -1 -6 22.59 15.37 -11 -2 0 6.12 9.61 -11 -2 0 9.43 8.49 -11 -2 0 4.22 12.28 -11 -2 0 11.33 10.74 11 2 1 114.98 15.73 -11 -2 -1 125.53 16.30 -11 -2 -1 99.43 14.55 -11 -2 -1 121.43 18.80 -11 -2 -1 107.21 17.18 11 2 2 0.23 10.46 -11 -2 -2 3.35 8.08 -11 -2 -2 6.55 8.73 -11 -2 -2 5.14 13.51 -11 -2 -2 2.91 11.25 11 2 3 140.02 20.24 -11 -2 -3 178.01 18.68 -11 -2 -3 165.98 18.41 -11 -2 -3 143.11 22.67 -11 -2 -3 147.91 20.74 11 2 4 72.65 15.56 -11 -2 -4 110.18 12.92 -11 -2 -4 72.24 12.32 -11 -2 -4 53.43 18.27 -11 -2 -4 73.95 15.69 11 2 5 34.78 14.63 -11 -2 -5 32.56 8.74 -11 -2 -5 28.10 17.69 -11 -2 -5 21.12 12.45 11 2 6 12.65 14.29 -11 -2 -6 47.69 7.65 -11 -2 -6 25.44 19.36 -11 -2 -6 18.62 14.28 11 2 7 -1.84 14.99 -11 -2 -7 0.00 5.76 -11 -2 -7 -4.58 20.42 11 3 0 44.06 10.11 -11 -3 0 79.88 12.40 -11 -3 0 26.99 10.09 -11 -3 0 59.64 18.56 -11 -3 0 28.43 11.62 11 3 1 30.34 11.13 -11 -3 -1 58.28 11.67 -11 -3 -1 37.54 10.36 -11 -3 -1 27.19 17.58 -11 -3 -1 30.79 11.85 11 3 2 55.73 12.60 -11 -3 -2 60.76 10.70 -11 -3 -2 45.46 10.65 -11 -3 -2 37.50 17.21 -11 -3 -2 36.18 13.38 11 3 3 25.26 12.87 -11 -3 -3 54.18 10.12 -11 -3 -3 52.30 11.01 -11 -3 -3 50.11 18.25 -11 -3 -3 35.92 12.83 11 3 4 -0.02 13.16 -11 -3 -4 4.04 7.20 -11 -3 -4 8.55 9.42 -11 -3 -4 -2.18 18.22 -11 -3 -4 6.35 10.66 11 3 5 9.65 13.02 -11 -3 -5 30.61 8.69 -11 -3 -5 -1.08 18.71 -11 -3 -5 8.67 11.67 11 3 6 1.44 14.25 -11 -3 -6 3.87 5.17 -11 -3 -6 0.08 19.80 -11 -3 -6 -1.42 11.81 11 3 7 36.24 8.48 11 3 7 20.03 15.19 -11 -3 -7 12.91 21.62 -11 -3 -7 26.98 13.42 11 4 0 16.27 8.58 -11 -4 0 35.97 10.07 -11 -4 0 5.94 10.09 -11 -4 0 23.21 20.25 -11 -4 0 32.78 11.09 11 4 1 4.10 9.43 -11 -4 -1 7.72 8.78 -11 -4 -1 1.72 9.63 -11 -4 -1 15.62 21.89 -11 -4 -1 13.75 10.07 11 4 2 -4.27 10.84 -11 -4 -2 2.04 7.65 -11 -4 -2 4.34 9.31 -11 -4 -2 -7.23 18.73 -11 -4 -2 -0.91 9.91 11 4 3 5.53 11.36 -11 -4 -3 10.53 7.50 -11 -4 -3 21.54 9.92 -11 -4 -3 7.99 19.10 -11 -4 -3 12.26 11.84 11 4 4 13.24 12.21 -11 -4 -4 27.29 8.14 -11 -4 -4 9.05 21.54 -11 -4 -4 7.90 10.69 11 4 5 -4.68 12.73 -11 -4 -5 15.02 7.25 -11 -4 -5 11.85 21.32 -11 -4 -5 8.52 11.09 11 4 6 -1.18 13.53 -11 -4 -6 6.80 5.44 -11 -4 -6 -0.04 21.31 -11 -4 -6 3.86 11.45 11 4 7 -4.18 8.53 11 4 7 -4.86 15.01 -11 -4 -7 -6.93 23.38 -11 -4 -7 -3.64 12.10 11 4 8 261.49 31.38 11 5 0 24.32 9.18 -11 -5 0 24.30 10.34 -11 -5 0 32.37 11.52 -11 -5 0 10.28 22.26 -11 -5 0 41.19 11.83 11 5 1 2.50 9.20 -11 -5 -1 15.72 9.08 -11 -5 -1 3.55 10.08 -11 -5 -1 4.73 22.44 -11 -5 -1 -5.75 9.94 11 5 2 13.99 11.52 -11 -5 -2 18.84 8.67 -11 -5 -2 10.82 10.35 -11 -5 -2 15.21 20.88 -11 -5 -2 7.75 9.92 11 5 3 -1.94 11.51 -11 -5 -3 -3.09 8.08 -11 -5 -3 0.10 10.05 -11 -5 -3 4.87 20.51 -11 -5 -3 0.00 10.50 11 5 4 6.35 11.36 -11 -5 -4 16.54 7.94 -11 -5 -4 2.26 21.96 -11 -5 -4 18.66 10.69 11 5 5 271.10 29.55 -11 -5 -5 226.13 38.39 -11 -5 -5 273.20 29.36 11 5 6 3.73 8.89 11 5 6 5.92 13.84 -11 -5 -6 -4.85 23.16 -11 -5 -6 4.91 10.74 11 5 7 59.96 11.50 11 5 7 63.57 16.33 -11 -5 -7 51.80 25.02 11 6 0 10.71 8.25 -11 -6 0 23.06 9.85 -11 -6 0 12.09 10.97 -11 -6 0 0.00 22.70 -11 -6 0 1.51 9.26 11 6 1 -2.02 9.32 -11 -6 -1 9.26 10.06 -11 -6 -1 7.20 10.47 -11 -6 -1 0.63 21.27 -11 -6 -1 3.13 9.89 11 6 2 264.29 29.28 -11 -6 -2 284.70 29.36 -11 -6 -2 306.54 41.52 -11 -6 -2 281.77 29.35 11 6 3 3.21 12.15 -11 -6 -3 -11.55 24.51 -11 -6 -3 7.51 9.42 11 6 4 39.50 14.17 -11 -6 -4 62.40 25.51 -11 -6 -4 63.23 12.87 11 6 5 12.51 13.46 -11 -6 -5 8.37 22.87 -11 -6 -5 19.52 11.25 11 6 6 20.51 10.41 11 6 6 1.44 13.33 -11 -6 -6 17.18 24.08 -11 -6 -6 13.13 10.72 11 7 0 2.60 7.93 -11 -7 0 5.08 11.18 -11 -7 0 3.37 24.74 -11 -7 0 3.01 9.20 11 7 1 55.07 11.26 -11 -7 -1 51.26 13.91 -11 -7 -1 40.46 27.20 -11 -7 -1 52.72 11.97 11 7 2 17.49 11.12 -11 -7 -2 13.48 23.30 -11 -7 -2 17.49 10.26 11 7 3 12.48 11.36 -11 -7 -3 2.90 24.43 -11 -7 -3 7.53 10.41 11 7 4 292.16 30.17 -11 -7 -4 263.74 41.43 -11 -7 -4 265.07 28.94 11 7 5 42.37 12.05 11 7 5 38.70 14.56 -11 -7 -5 65.01 28.32 -11 -7 -5 40.61 12.50 11 7 6 41.59 11.22 11 7 6 19.57 14.48 11 8 0 57.40 11.99 -11 -8 0 133.47 17.33 11 8 1 257.73 25.54 -11 -8 -1 224.50 38.18 -11 -8 -1 228.36 25.93 11 8 2 16.44 10.92 -11 -8 -2 20.07 25.09 -11 -8 -2 29.20 10.61 11 8 3 12.52 11.34 -11 -8 -3 8.84 24.86 -11 -8 -3 5.26 9.25 11 8 4 12.64 11.60 -11 -8 -4 24.42 23.43 -11 -8 -4 1.56 9.91 11 8 5 24.78 11.24 11 8 5 22.17 12.98 -11 -9 -1 6.23 25.81 11 9 2 17.14 6.11 11 9 2 17.83 5.26 -11 -9 -2 24.05 26.22 -11 -9 -3 -0.75 24.42 11 9 4 50.65 13.38 -11 -9 -4 36.30 11.51 -12 -2 0 26.61 16.42 -12 -2 -1 2.02 15.68 12 2 2 14.87 10.91 -12 -2 -2 9.21 14.40 12 2 3 0.29 10.99 -12 -2 -3 -8.72 9.04 -12 -2 -4 197.05 21.62 -12 -3 0 17.09 18.16 12 3 1 204.79 22.86 -12 -3 -1 210.99 23.35 -12 -3 -1 265.02 32.45 12 3 2 -0.04 10.29 -12 -3 -2 -4.74 9.43 -12 -3 -2 -7.03 18.95 12 3 3 13.90 11.65 -12 -3 -3 27.70 10.41 -12 -3 -3 -2.00 18.26 -12 -3 -4 10.92 9.92 12 4 0 6.06 8.04 -12 -4 0 1.99 9.90 -12 -4 0 3.92 22.16 12 4 1 40.04 10.28 -12 -4 -1 26.95 10.44 -12 -4 -1 10.80 20.12 12 4 2 1.21 10.38 -12 -4 -2 4.36 8.36 -12 -4 -2 -3.22 9.79 -12 -4 -2 -8.88 21.71 12 4 3 263.93 26.88 -12 -4 -3 236.95 24.99 -12 -4 -3 254.79 25.61 -12 -4 -3 159.72 33.90 12 5 0 177.56 19.13 -12 -5 0 165.66 20.49 -12 -5 0 157.62 33.03 12 5 1 15.04 9.35 -12 -5 -1 9.66 10.30 -12 -5 -1 13.88 10.38 -12 -5 -1 37.69 25.53 12 5 2 29.95 11.54 -12 -5 -2 53.73 11.68 -12 -5 -2 39.43 11.56 -12 -5 -2 18.04 25.72 12 5 3 13.42 11.72 -12 -5 -3 15.96 8.55 -12 -5 -3 20.42 22.61 -12 -5 -4 58.94 10.59 12 6 0 -1.79 8.55 -12 -6 0 9.79 9.44 12 6 1 52.42 10.93 -12 -6 -1 66.53 12.38 -12 -6 -1 33.56 12.50 -12 -6 -1 23.07 25.76 -12 -6 -2 31.02 11.80 -12 -6 -2 15.22 23.07 -12 -6 -3 30.67 23.58 -12 -7 -1 15.04 12.08 -12 -7 -1 22.02 26.02 -12 -7 -2 -8.01 25.57 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 5650 _olex2_submission_special_instructions 'No special instructions were received' _chemical_properties_physical Oxygen-sensitive,Photo-sensitive _exptl_crystal_preparation 'Magnetic properties'