####################################################################### # # 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_6_cr2_pristine_a _database_code_depnum_ccdc_archive 'CCDC 2352264' 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_6_cr2_pristine_a ; PROBLEM: Check Calcd Resid. Dens. 0.83Ang From Mo1A 5.17 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_PLAT097_6_cr2_pristine_a ; PROBLEM: Large Reported Max. (Positive) Residual Density 5.13 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_6_cr2_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 11:54 AM # end Validation Reply Form _audit_creation_date 2022-02-28 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelx_SHELXL_version_number 2018/3 _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 O1.659, 0.341(O)' _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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.1940 0.2390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.8750 0.6620 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 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 8.9443(8) _cell_length_b 9.3385(8) _cell_length_c 9.7258(11) _cell_angle_alpha 86.983(9) _cell_angle_beta 82.127(9) _cell_angle_gamma 70.611(8) _cell_volume 759.04(13) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5366 _cell_measurement_temperature 30(1) _cell_measurement_theta_max 28.7566015341 _cell_measurement_theta_min 2.05565373928 _shelx_estimated_absorpt_T_max 0.982 _shelx_estimated_absorpt_T_min 0.932 _exptl_absorpt_coefficient_mu 1.791 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.997689262476 _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 2.041 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 450 _exptl_crystal_size_max 0.04 _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 0.1065 _diffrn_reflns_av_unetI/netI 0.1055 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 14530 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.965 _diffrn_reflns_theta_full 24.415 _diffrn_reflns_theta_max 27.338 _diffrn_reflns_theta_min 2.359 _diffrn_ambient_temperature 30.0(10) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.965 _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 2415 _reflns_number_total 3635 _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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 5.131 _refine_diff_density_min -1.495 _refine_diff_density_rms 0.227 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 3635 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0929 _refine_ls_R_factor_gt 0.0671 _refine_ls_restrained_S_all 1.060 _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^)+(0.0698P)^2^+1.4981P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1704 _refine_ls_wR_factor_ref 0.1805 _refine_special_details ? _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints Uanis(C4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 2. 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 0.71503(7) 0.68738(6) 0.72599(7) 0.0151(2) Uani 1 1 d . . . A 2 K1A K 0.72228(16) 1.28083(14) 0.91673(16) 0.0146(3) Uani 1 1 d . . . A 2 N1A N 0.3152(9) 0.8155(7) 0.7757(7) 0.0281(16) Uani 1 1 d . . . A 2 C1A C 0.4527(9) 0.7705(7) 0.7564(7) 0.0188(15) Uani 1 1 d . . . A 2 N2A N 0.6426(7) 1.0272(6) 0.8577(6) 0.0158(12) Uani 1 1 d . . . A 2 K2A K 0.70986(16) 0.48651(14) 1.32526(15) 0.0136(3) Uani 1 1 d . . . A 2 C2A C 0.6676(7) 0.9081(7) 0.8117(7) 0.0106(12) Uani 1 1 d . . . A 2 N3A N 0.6352(7) 0.5933(6) 1.0561(6) 0.0176(13) Uani 1 1 d . . . A 2 K3A K 0.72407(18) 0.08647(15) 0.53317(17) 0.0194(4) Uani 1 1 d . . . A 2 C3A C 0.6646(7) 0.6266(6) 0.9407(7) 0.0137(14) Uani 1 1 d . . . A 2 C4A C 0.6678(7) 0.4919(6) 0.6560(7) 0.0113(12) Uani 1 1 d . U . A 2 N4A N 0.6405(6) 0.3902(6) 0.6177(6) 0.0147(12) Uani 1 1 d . . . A 2 K4A K 0.72163(18) 0.86876(15) 0.13257(16) 0.0192(4) Uani 1 1 d . . . A 2 C5A C 0.6628(7) 0.7750(7) 0.5231(7) 0.0133(14) Uani 1 1 d . . . A 2 N5A N 0.6317(7) 0.8214(6) 0.4136(6) 0.0200(13) Uani 1 1 d . . . A 2 C6A C 0.9228(9) 0.5090(8) 0.7651(9) 0.0252(17) Uani 1 1 d . . . A 2 N6A N 1.0326(7) 0.4081(8) 0.7927(8) 0.040(2) Uani 1 1 d . . . A 2 C7A C 0.9168(9) 0.7526(9) 0.6398(10) 0.033(2) Uani 1 1 d . . . A 2 N7A N 1.0197(8) 0.8003(8) 0.5961(10) 0.056(3) Uani 1 1 d . . . A 2 O1A O 0.9930(7) 1.1089(6) 0.7172(8) 0.052(2) Uani 1 1 d . . . A 2 O2A O 0.9852(9) 1.2496(9) 1.0493(9) 0.027(2) Uani 0.659(12) 1 d . . P A 2 O3A O 1.0072(17) 1.0589(17) 0.9976(19) 0.030(5) Uani 0.341(12) 1 d . . P A 4 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 0.0289(3) 0.0093(3) 0.0074(4) -0.0009(2) -0.0053(2) -0.0054(2) K1A 0.0211(7) 0.0112(6) 0.0134(9) 0.0017(5) -0.0054(6) -0.0066(5) N1A 0.046(4) 0.033(4) 0.014(4) -0.005(3) -0.007(3) -0.021(3) C1A 0.043(4) 0.011(3) 0.008(4) 0.002(2) -0.005(3) -0.015(3) N2A 0.025(3) 0.013(2) 0.011(3) 0.003(2) -0.004(2) -0.008(2) K2A 0.0204(7) 0.0122(6) 0.0094(8) 0.0015(5) -0.0043(6) -0.0062(5) C2A 0.016(3) 0.017(3) 0.003(3) 0.003(2) -0.003(2) -0.011(2) N3A 0.029(3) 0.013(3) 0.012(4) -0.001(2) -0.008(3) -0.007(2) K3A 0.0333(8) 0.0118(6) 0.0129(9) 0.0030(6) -0.0006(7) -0.0085(6) C3A 0.021(3) 0.008(3) 0.012(4) -0.005(2) -0.008(3) -0.003(2) C4A 0.017(3) 0.010(2) 0.004(3) 0.003(2) -0.004(2) 0.000(2) N4A 0.020(3) 0.017(3) 0.005(3) 0.002(2) -0.004(2) -0.003(2) K4A 0.0317(8) 0.0131(6) 0.0123(9) 0.0030(6) -0.0027(7) -0.0074(6) C5A 0.022(3) 0.010(3) 0.012(4) -0.003(2) -0.004(3) -0.009(2) N5A 0.039(3) 0.014(3) 0.009(4) 0.000(2) -0.005(3) -0.010(2) C6A 0.027(4) 0.026(4) 0.026(5) 0.007(3) -0.010(3) -0.012(3) N6A 0.014(3) 0.055(5) 0.047(6) 0.012(4) -0.001(3) -0.007(3) C7A 0.023(4) 0.031(4) 0.040(6) 0.005(4) -0.006(4) -0.003(3) N7A 0.014(3) 0.044(5) 0.106(9) 0.019(5) -0.004(4) -0.009(3) O1A 0.028(3) 0.026(3) 0.097(7) 0.010(3) -0.002(4) -0.005(3) O2A 0.025(4) 0.029(4) 0.025(5) 0.001(4) -0.004(4) -0.006(3) O3A 0.015(7) 0.038(9) 0.036(12) 0.018(8) -0.008(7) -0.011(7) _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 4.1215(16) 1_545 ? Mo1A C1A 2.195(8) . ? Mo1A C2A 2.151(5) . ? Mo1A K3A 4.1033(16) 1_565 ? Mo1A C3A 2.162(7) . ? Mo1A C4A 2.166(6) . ? Mo1A C5A 2.147(8) . ? Mo1A C6A 2.108(8) . ? Mo1A C7A 2.143(8) . ? K1A N1A 3.084(7) 2_677 ? K1A N2A 2.797(5) . ? K1A N3A 2.997(6) 2_677 ? K1A N3A 3.095(5) 1_565 ? K1A C3A 3.387(6) 2_677 ? K1A C3A 3.113(6) 1_565 ? K1A C4A 3.119(7) 1_565 ? K1A N4A 3.132(6) 1_565 ? K1A C6A 3.378(7) 1_565 ? K1A N6A 3.419(7) 1_565 ? K1A O1A 2.944(6) . ? K1A O2A 2.759(8) . ? N1A C1A 1.152(10) . ? N1A K2A 3.121(6) 2_667 ? N1A K3A 3.126(7) 2_666 ? N1A K4A 3.025(6) 2_676 ? C1A K2A 3.368(6) 2_667 ? C1A K3A 3.411(8) 2_666 ? C1A K4A 3.373(6) 2_676 ? N2A C2A 1.160(7) . ? N2A K3A 3.202(6) 1_565 ? N2A K4A 3.065(6) 2_676 ? N2A K4A 3.040(6) 1_556 ? K2A N3A 2.838(7) . ? K2A C4A 3.188(7) 1_556 ? K2A C4A 3.297(6) 2_667 ? K2A N4A 2.983(6) 1_556 ? K2A N4A 2.941(5) 2_667 ? K2A C5A 3.272(5) 1_556 ? K2A N5A 3.110(5) 1_556 ? K2A C6A 3.296(7) 2_767 ? K2A N6A 2.873(7) 2_767 ? K2A N7A 3.098(8) 2_767 ? C2A K3A 3.174(7) 1_565 ? C2A K4A 3.397(6) 2_676 ? C2A K4A 3.207(7) 1_556 ? N3A C3A 1.167(9) . ? N3A K4A 3.073(5) 1_556 ? K3A N4A 2.819(5) . ? K3A C5A 3.142(5) 1_545 ? K3A N5A 2.985(6) 2_666 ? K3A N5A 3.176(5) 1_545 ? K3A C7A 3.217(8) 1_545 ? K3A N7A 3.177(8) 1_545 ? K3A N7A 2.938(7) 2_766 ? K3A O1A 3.373(6) 2_766 ? K3A O1A 3.253(7) 1_545 ? C3A K4A 3.213(6) 1_556 ? C4A N4A 1.148(7) . ? K4A N5A 2.796(7) . ? K4A N6A 2.917(7) 2_766 ? K4A O1A 3.178(7) 2_776 ? K4A O2A 2.870(8) 2_776 ? C5A N5A 1.163(9) . ? C6A N6A 1.164(10) . ? C7A N7A 1.171(9) . ? O3A O3A 1.15(3) 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 C2A Mo1A C1A 78.9(2) . . ? C2A Mo1A C3A 83.1(2) . . ? C2A Mo1A C4A 158.8(2) . . ? C3A Mo1A C1A 78.5(3) . . ? C3A Mo1A C4A 91.2(2) . . ? C4A Mo1A C1A 79.9(2) . . ? C5A Mo1A C1A 78.5(3) . . ? C5A Mo1A C2A 93.9(2) . . ? C5A Mo1A C3A 157.0(2) . . ? C5A Mo1A C4A 83.4(2) . . ? C6A Mo1A C1A 145.7(3) . . ? C6A Mo1A C2A 119.6(3) . . ? C6A Mo1A C3A 75.8(3) . . ? C6A Mo1A C4A 78.2(2) . . ? C6A Mo1A C5A 124.4(3) . . ? C6A Mo1A C7A 72.4(3) . . ? C7A Mo1A C1A 141.9(3) . . ? C7A Mo1A C2A 75.8(3) . . ? C7A Mo1A C3A 125.4(3) . . ? C7A Mo1A C4A 123.2(3) . . ? C7A Mo1A C5A 75.2(3) . . ? N2A K1A O1A 76.25(16) . . ? O2A K1A N2A 120.9(2) . . ? O2A K1A O1A 76.5(2) . . ? N1A C1A Mo1A 178.2(6) . . ? C2A N2A K1A 154.7(5) . . ? N2A C2A Mo1A 179.7(6) . . ? C3A N3A K2A 154.8(5) . . ? N3A C3A Mo1A 178.9(5) . . ? N4A C4A Mo1A 178.7(6) . . ? C4A N4A K3A 153.6(5) . . ? N5A C5A Mo1A 178.5(5) . . ? C5A N5A K4A 151.4(5) . . ? N6A C6A Mo1A 176.3(7) . . ? N7A C7A Mo1A 174.4(7) . . ? 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 92.6(2) 2_677 . . 2_667 ? K1A N1A C1A K3A 175.4(3) 2_677 . . 2_666 ? K1A N1A C1A K4A -90.1(2) 2_677 . . 2_676 ? K1A N2A C2A K3A -62.0(12) . . . 1_565 ? K1A N2A C2A K4A -158.1(13) . . . 2_676 ? K1A N2A C2A K4A 95.2(12) . . . 1_556 ? K1A N3A C3A K1A -103.59(17) 2_677 . . 1_545 ? K1A N3A C3A K1A 103.59(17) 1_545 . . 2_677 ? K1A N3A C3A K4A -154.98(17) 1_545 . . 1_556 ? K1A N3A C3A K4A 101.43(18) 2_677 . . 1_556 ? K1A C4A N4A K2A -157.87(17) 1_545 . . 1_554 ? K1A C4A N4A K2A 98.47(19) 1_545 . . 2_667 ? K1A C4A N4A K3A -67.4(11) 1_545 . . . ? K1A C6A N6A K2A 177.3(3) 1_545 . . 2_767 ? K2A N1A C1A K1A -92.6(2) 2_667 . . 2_677 ? K2A N1A C1A K3A 82.81(17) 2_667 . . 2_666 ? K2A N1A C1A K4A 177.3(3) 2_667 . . 2_676 ? K2A N3A C3A K1A 87.2(9) . . . 1_545 ? K2A N3A C3A K1A -169.2(11) . . . 2_677 ? K2A N3A C3A K4A -67.8(9) . . . 1_556 ? K2A C4A N4A K1A 157.87(17) 1_554 . . 1_545 ? K2A C4A N4A K1A -98.47(19) 2_667 . . 1_545 ? K2A C4A N4A K2A 103.7(2) 2_667 . . 1_554 ? K2A C4A N4A K2A -103.7(2) 1_554 . . 2_667 ? K2A C4A N4A K3A 90.5(11) 1_554 . . . ? K2A C4A N4A K3A -165.9(12) 2_667 . . . ? K2A C5A N5A K3A 99.37(19) 1_554 . . 2_666 ? K2A C5A N5A K3A -156.24(17) 1_554 . . 1_565 ? K2A C5A N5A K4A -73.2(8) 1_554 . . . ? K2A C6A N6A K1A -177.3(3) 2_767 . . 1_545 ? K2A C7A N7A K3A -178.3(3) 2_767 . . 1_565 ? K3A N1A C1A K1A -175.4(3) 2_666 . . 2_677 ? K3A N1A C1A K2A -82.81(17) 2_666 . . 2_667 ? K3A N1A C1A K4A 94.5(3) 2_666 . . 2_676 ? K3A N2A C2A K4A -96.07(18) 1_565 . . 2_676 ? K3A N2A C2A K4A 157.15(16) 1_565 . . 1_556 ? K3A C5A N5A K2A -99.37(19) 2_666 . . 1_554 ? K3A C5A N5A K2A 156.24(17) 1_565 . . 1_554 ? K3A C5A N5A K3A -104.39(18) 1_565 . . 2_666 ? K3A C5A N5A K3A 104.39(18) 2_666 . . 1_565 ? K3A C5A N5A K4A 83.0(8) 1_565 . . . ? K3A C5A N5A K4A -172.6(10) 2_666 . . . ? K3A C7A N7A K2A 178.3(3) 1_565 . . 2_767 ? K4A N1A C1A K1A 90.1(2) 2_676 . . 2_677 ? K4A N1A C1A K2A -177.3(3) 2_676 . . 2_667 ? K4A N1A C1A K3A -94.5(3) 2_676 . . 2_666 ? K4A N2A C2A K3A 96.07(18) 2_676 . . 1_565 ? K4A N2A C2A K3A -157.15(16) 1_556 . . 1_565 ? K4A N2A C2A K4A -106.8(2) 2_676 . . 1_556 ? K4A N2A C2A K4A 106.8(2) 1_556 . . 2_676 ? K4A N3A C3A K1A 154.98(17) 1_556 . . 1_545 ? K4A N3A C3A K1A -101.43(18) 1_556 . . 2_677 ? _shelx_res_file ; TITL shelxt_a.res in P-1 6_cr2_pristine_a.res created by SHELXL-2018/3 at 14:16:53 on 28-Feb-2022 REM Old TITL shelxt in P -1 REM SHELXT solution in P-1 REM R1 0.136, Rweak 0.004, Alpha 0.102, Orientation as input REM Formula found by SHELXT: Mo N2 C8 N O8 CELL 0.6889 8.9443 9.3385 9.7258 86.983 82.127 70.611 ZERR 2 0.0008 0.0008 0.0011 0.009 0.009 0.008 LATT 1 SFAC C K Mo N O DISP C 0.003 0.002 10.637 DISP K 0.194 0.239 950.887 DISP Mo -1.875 0.662 2734.371 DISP N 0.006 0.003 18.026 DISP O 0.011 0.006 29.595 UNIT 14 8 2 14 4 ISOR 0.005 0.01 C4A L.S. 100 PLAN 55 SIZE 0.01 0.03 0.04 TEMP -243.1(10) CONF list 4 MORE -1 fmap 2 acta BOND $H SHEL 99999 0.75 OMIT 0 1 0 REM REM REM WGHT 0.069800 1.498100 FVAR 0.38113 0.65891 PART 2 MO1A 3 0.715025 0.687376 0.725993 11.00000 0.02894 0.00933 = 0.00738 -0.00090 -0.00526 -0.00536 K1A 2 0.722279 1.280834 0.916728 11.00000 0.02109 0.01116 = 0.01336 0.00166 -0.00543 -0.00663 N1A 4 0.315214 0.815478 0.775694 11.00000 0.04599 0.03251 = 0.01360 -0.00476 -0.00722 -0.02109 C1A 1 0.452706 0.770524 0.756378 11.00000 0.04253 0.01088 = 0.00759 0.00169 -0.00512 -0.01457 N2A 4 0.642640 1.027153 0.857727 11.00000 0.02512 0.01275 = 0.01095 0.00295 -0.00355 -0.00786 K2A 2 0.709859 0.486512 1.325264 11.00000 0.02037 0.01221 = 0.00938 0.00147 -0.00432 -0.00621 C2A 1 0.667604 0.908144 0.811690 11.00000 0.01626 0.01668 = 0.00345 0.00251 -0.00343 -0.01088 N3A 4 0.635218 0.593330 1.056136 11.00000 0.02892 0.01316 = 0.01243 -0.00076 -0.00763 -0.00707 K3A 2 0.724073 0.086474 0.533168 11.00000 0.03334 0.01182 = 0.01293 0.00298 -0.00059 -0.00846 C3A 1 0.664639 0.626633 0.940734 11.00000 0.02139 0.00794 = 0.01227 -0.00450 -0.00776 -0.00267 C4A 1 0.667818 0.491941 0.656030 11.00000 0.01705 0.01035 = 0.00377 0.00297 -0.00375 -0.00017 N4A 4 0.640514 0.390155 0.617665 11.00000 0.01994 0.01669 = 0.00540 0.00213 -0.00440 -0.00268 K4A 2 0.721633 0.868764 0.132570 11.00000 0.03172 0.01312 = 0.01230 0.00305 -0.00268 -0.00738 C5A 1 0.662795 0.774978 0.523116 11.00000 0.02211 0.01003 = 0.01170 -0.00335 -0.00427 -0.00919 N5A 4 0.631694 0.821389 0.413588 11.00000 0.03922 0.01351 = 0.00925 -0.00007 -0.00534 -0.01031 C6A 1 0.922802 0.508992 0.765088 11.00000 0.02683 0.02571 = 0.02639 0.00696 -0.00970 -0.01166 N6A 4 1.032576 0.408096 0.792710 11.00000 0.01420 0.05464 = 0.04668 0.01197 -0.00103 -0.00679 C7A 1 0.916770 0.752586 0.639786 11.00000 0.02254 0.03114 = 0.04020 0.00533 -0.00600 -0.00282 N7A 4 1.019744 0.800276 0.596109 11.00000 0.01435 0.04416 = 0.10562 0.01906 -0.00437 -0.00936 O1A 5 0.992954 1.108938 0.717185 11.00000 0.02827 0.02630 = 0.09650 0.00993 -0.00156 -0.00502 O2A 5 0.985216 1.249580 1.049287 21.00000 0.02508 0.02937 = 0.02512 0.00071 -0.00383 -0.00609 PART 4 O3A 5 1.007164 1.058916 0.997583 -21.00000 0.01489 0.03845 = 0.03648 0.01820 -0.00781 -0.01146 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.1805, GooF = S = 1.060, Restrained GooF = 1.060 for all data REM R1 = 0.0671 for 2415 Fo > 4sig(Fo) and 0.0929 for all 3635 data REM 200 parameters refined using 6 restraints END WGHT 0.0705 1.4767 REM Highest difference peak 5.131, deepest hole -1.495, 1-sigma level 0.227 Q1 1 0.6209 0.7021 0.7466 11.00000 0.05 5.13 Q2 1 0.7092 1.3307 0.9520 11.00000 0.05 1.57 Q3 1 0.7171 0.0553 0.4840 11.00000 0.05 1.57 Q4 1 0.7218 1.2898 0.9740 11.00000 0.05 1.40 Q5 1 0.7269 0.6658 0.6974 11.00000 0.05 1.31 Q6 1 0.6582 0.8839 0.1476 11.00000 0.05 1.29 Q7 1 0.7341 0.7097 0.7754 11.00000 0.05 1.28 Q8 1 0.6854 1.2648 0.9350 11.00000 0.05 1.26 Q9 1 0.6449 0.1001 0.5603 11.00000 0.05 1.22 Q10 1 0.7216 0.8451 0.1019 11.00000 0.05 1.02 Q11 1 1.0145 1.0570 0.6589 11.00000 0.05 1.02 Q12 1 0.7177 0.9130 0.1369 11.00000 0.05 0.94 Q13 1 0.5972 0.4689 0.6719 11.00000 0.05 0.75 Q14 1 0.6429 0.3780 0.6561 11.00000 0.05 0.74 Q15 1 0.5903 0.6064 0.9937 11.00000 0.05 0.72 Q16 1 0.9932 1.3011 1.0650 11.00000 0.05 0.64 Q17 1 0.6539 0.7812 0.4038 11.00000 0.05 0.63 Q18 1 0.9542 0.9304 0.7976 11.00000 0.05 0.62 Q19 1 1.0222 0.3417 0.8147 11.00000 0.05 0.62 Q20 1 0.6774 0.8009 0.4493 11.00000 0.05 0.61 Q21 1 1.0018 0.9827 0.5885 11.00000 0.05 0.59 Q22 1 1.0237 1.3015 1.1424 11.00000 0.05 0.58 Q23 1 0.9897 0.5213 0.5417 11.00000 0.05 0.57 Q24 1 0.8023 0.8245 0.1967 11.00000 0.05 0.56 Q25 1 0.8179 0.8423 0.1158 11.00000 0.05 0.54 Q26 1 0.2522 0.8786 0.7430 11.00000 0.05 0.54 Q27 1 0.3372 0.7419 0.8114 11.00000 0.05 0.53 Q28 1 0.6218 0.7851 0.4853 11.00000 0.05 0.50 Q29 1 1.0113 0.7354 0.6192 11.00000 0.05 0.50 Q30 1 1.0607 1.2186 1.1109 11.00000 0.05 0.49 Q31 1 0.7288 0.2028 0.7035 11.00000 0.05 0.46 Q32 1 0.5960 1.3141 0.8352 11.00000 0.05 0.45 Q33 1 0.8003 0.5793 0.9983 11.00000 0.05 0.45 Q34 1 0.9758 0.4733 0.7779 11.00000 0.05 0.45 Q35 1 0.9803 0.8492 0.5736 11.00000 0.05 0.44 Q36 1 0.7153 0.5730 0.7139 11.00000 0.05 0.44 Q37 1 1.0072 1.2081 1.1379 11.00000 0.05 0.44 Q38 1 0.4370 0.7616 0.8240 11.00000 0.05 0.44 Q39 1 1.0901 0.4237 0.9684 11.00000 0.05 0.43 Q40 1 0.6838 1.1256 0.8870 11.00000 0.05 0.43 Q41 1 1.0425 1.2457 0.8925 11.00000 0.05 0.43 Q42 1 0.8424 0.6936 0.6971 11.00000 0.05 0.43 Q43 1 0.9365 0.4025 0.8071 11.00000 0.05 0.42 Q44 1 0.5226 0.7959 0.6997 11.00000 0.05 0.42 Q45 1 0.6715 0.8375 0.7539 11.00000 0.05 0.42 Q46 1 0.5777 0.8891 0.8163 11.00000 0.05 0.41 Q47 1 0.9539 0.9701 0.5215 11.00000 0.05 0.41 Q48 1 0.9260 0.3601 0.6216 11.00000 0.05 0.41 Q49 1 0.7103 1.2385 0.8072 11.00000 0.05 0.40 Q50 1 0.7096 0.3607 0.7635 11.00000 0.05 0.40 Q51 1 0.2749 0.8658 0.6469 11.00000 0.05 0.40 Q52 1 0.6704 0.5751 0.7053 11.00000 0.05 0.40 Q53 1 0.9242 0.8985 0.5245 11.00000 0.05 0.40 Q54 1 0.6161 0.4746 1.0677 11.00000 0.05 0.40 Q55 1 0.8586 0.3965 0.5616 11.00000 0.05 0.40 ; _shelx_res_checksum 19302 _shelx_hkl_file ; -12 -5 1 16.88 9.95 12 5 -1 6.70 15.01 12 4 -1 -4.03 14.57 12 3 -1 5.27 15.34 -11 -8 1 20.88 10.79 -11 -8 1 11.13 29.04 11 8 -1 20.66 12.84 -11 -8 2 5.07 9.54 -11 -7 1 290.86 32.57 -11 -7 1 239.56 31.37 -11 -7 1 166.50 41.56 11 7 -1 194.03 32.43 11 7 -1 151.51 35.25 -11 -7 2 62.42 13.88 -11 -7 2 10.86 10.15 -11 -7 2 18.52 27.77 11 7 -2 4.15 12.57 -11 -6 1 6.62 10.15 -11 -6 1 7.02 10.10 -11 -6 1 9.07 25.72 11 6 -1 4.91 4.36 11 6 -1 3.63 12.89 11 6 -1 1.81 19.01 -11 -6 2 3.98 11.25 -11 -6 2 1.32 25.77 11 6 -2 5.96 12.96 11 6 -2 -0.83 17.93 -11 -6 3 8.80 12.30 11 6 -3 10.09 13.73 -11 -5 1 6.22 9.66 -11 -5 1 -6.00 25.44 11 5 -1 9.12 4.65 11 5 -1 5.59 13.87 11 5 -1 7.27 18.75 -11 -5 2 1.74 11.92 -11 -5 2 -0.01 24.38 11 5 -2 -0.27 14.02 11 5 -2 5.69 17.64 -11 -5 3 6.70 13.49 -11 -5 3 9.25 22.66 11 5 -3 1.25 14.46 11 5 -3 3.79 17.31 -11 -4 1 37.03 10.33 -11 -4 1 44.53 25.36 11 4 -1 46.25 7.49 11 4 -1 19.24 14.83 11 4 -1 19.03 19.04 -11 -4 2 4.10 22.94 11 4 -2 35.17 6.41 11 4 -2 17.19 15.15 11 4 -2 16.26 18.66 -11 -4 3 26.63 21.51 11 4 -3 25.03 15.46 11 4 -3 32.53 18.23 -11 -4 4 8.40 14.60 -11 -4 4 0.00 19.19 -11 -3 1 1.55 23.56 11 3 -1 16.07 5.41 11 3 -1 7.62 15.06 11 3 -1 -3.05 18.22 -11 -3 2 26.45 23.37 11 3 -2 62.58 9.00 11 3 -2 33.80 17.33 11 3 -2 34.15 19.02 -11 -3 3 14.07 19.65 11 3 -3 2.53 4.10 11 3 -3 2.11 14.79 11 3 -3 7.37 16.19 -11 -3 4 98.32 23.45 11 3 -4 68.03 20.54 -11 -2 1 200.42 41.27 11 2 -1 298.30 31.65 11 2 -1 208.84 36.30 11 2 -1 166.68 36.79 -11 -2 2 2.62 21.24 11 2 -2 5.39 4.82 11 2 -2 -1.83 14.98 11 2 -2 0.04 16.01 -11 -2 3 30.28 19.61 11 2 -3 38.86 6.75 11 2 -3 10.09 16.27 11 2 -3 23.48 16.55 -11 -2 4 1.56 17.79 11 1 -1 11.63 5.47 11 1 -1 15.10 7.27 11 1 -1 8.87 15.85 11 1 -1 12.75 17.01 -11 -1 2 0.79 21.25 11 1 -2 -3.81 15.85 11 1 -2 -12.16 16.16 -11 -1 3 171.53 29.15 11 1 -3 128.81 26.46 -11 0 1 5.27 23.15 11 0 -1 0.60 7.07 11 0 -1 3.33 15.79 11 0 -1 12.81 15.69 -11 0 2 13.20 20.93 11 0 -2 4.38 6.04 11 0 -2 1.88 16.53 -11 1 1 -10.94 23.58 11 -1 -1 3.42 16.93 10 10 -1 4.33 10.75 -10 -9 1 2.92 9.24 10 9 -1 0.13 10.65 -10 -9 2 118.09 19.09 10 9 -2 108.31 20.00 -10 -8 1 31.25 11.05 -10 -8 1 29.91 27.33 10 8 -1 26.62 13.10 -10 -8 2 11.47 10.24 -10 -8 2 8.02 9.51 10 8 -2 3.69 12.02 -10 -8 3 47.26 12.65 10 8 -3 28.43 13.37 10 8 -4 8.06 12.81 -10 -7 1 -1.32 8.94 -10 -7 1 3.81 9.41 -10 -7 1 -13.89 26.58 10 7 -1 7.31 11.54 10 7 -1 -1.61 19.07 -10 -7 2 47.27 11.55 -10 -7 2 22.94 10.53 10 7 -2 12.89 12.89 -10 -7 3 9.77 10.69 10 7 -3 2.51 12.18 -10 -7 4 17.69 12.02 10 7 -4 8.44 12.86 -10 -6 1 26.45 10.86 -10 -6 1 23.48 10.25 -10 -6 1 20.17 25.80 10 6 -1 22.40 5.35 10 6 -1 20.25 13.75 10 6 -1 22.42 19.80 -10 -6 2 8.99 11.35 -10 -6 2 12.58 9.72 -10 -6 2 12.22 24.31 10 6 -2 8.81 13.69 10 6 -2 15.50 19.04 -10 -6 3 274.30 32.48 10 6 -3 170.62 32.34 -10 -6 4 54.73 14.85 10 6 -4 15.39 14.36 10 6 -5 13.37 13.89 -10 -5 1 53.52 12.34 -10 -5 1 18.80 10.58 -10 -5 1 34.41 25.44 10 5 -1 32.99 6.37 10 5 -1 13.10 14.59 10 5 -1 5.60 18.58 -10 -5 2 44.12 13.38 -10 -5 2 35.11 11.05 -10 -5 2 23.81 23.07 10 5 -2 33.12 6.22 10 5 -2 19.99 15.28 10 5 -2 34.75 19.40 -10 -5 3 8.02 12.26 -10 -5 3 5.97 19.33 10 5 -3 8.75 13.20 10 5 -3 3.01 17.28 -10 -5 4 3.23 13.65 10 5 -4 10.19 14.41 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226.17 27.02 0 -2 -5 231.43 36.32 0 2 6 7.45 11.31 0 2 6 -1.42 10.98 0 -2 -6 14.92 3.55 0 -2 -6 7.74 21.12 0 2 7 49.51 14.59 0 2 7 63.68 15.08 0 -2 -7 49.16 24.32 0 2 8 19.62 13.08 0 2 8 16.78 13.73 0 -2 -8 20.41 23.27 0 2 10 72.55 18.57 0 -2 -10 38.58 26.86 0 2 11 119.99 22.87 0 -2 -11 96.43 31.46 0 2 12 7.62 16.18 0 -2 -12 7.94 25.92 0 3 0 9.01 9.24 0 3 0 10.35 2.70 0 3 0 9.38 5.36 0 3 0 10.44 10.14 0 3 0 15.75 5.10 0 3 0 11.21 9.62 0 3 0 14.00 8.69 0 -3 0 13.37 3.09 0 -3 0 13.87 3.36 0 -3 0 12.67 11.40 0 -3 0 11.57 7.42 0 -3 -1 1629.58 220.19 0 -3 -1 1591.07 213.34 0 -3 -1 1814.34 212.45 0 -3 -1 1790.39 211.05 0 3 2 191.80 29.01 0 3 2 196.98 28.05 0 -3 -2 201.98 25.66 0 -3 -2 226.22 31.17 0 3 3 1.82 12.17 0 3 3 7.94 11.21 0 -3 -3 3.24 4.14 0 -3 -3 -0.09 5.44 0 -3 -3 4.38 12.10 0 3 4 90.52 17.49 0 3 4 107.40 17.69 0 -3 -4 81.33 12.08 0 -3 -4 86.10 12.30 0 -3 -4 102.66 16.85 0 -3 -4 88.85 22.93 0 3 5 3.20 11.89 0 3 5 -0.85 11.14 0 -3 -5 1.14 4.14 0 -3 -5 0.46 3.34 0 -3 -5 1.11 9.51 0 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1553.94 195.56 0 -4 -3 1588.02 197.12 0 4 4 87.61 17.89 0 4 4 84.51 13.95 0 4 4 78.69 13.97 0 4 4 84.56 17.26 0 -4 -4 77.48 11.50 0 -4 -4 80.08 11.81 0 -4 -4 89.66 17.32 0 -4 -4 95.18 23.23 0 4 5 133.26 23.77 0 4 5 165.56 23.42 0 -4 -5 129.91 17.58 0 -4 -5 137.35 22.38 0 -4 -5 118.87 27.88 0 4 6 47.16 15.67 0 4 6 37.16 15.04 0 -4 -6 30.91 6.67 0 -4 -6 59.79 12.97 0 -4 -6 30.76 22.79 0 4 7 7.24 15.83 0 4 7 7.54 14.53 0 -4 -7 5.08 4.76 0 -4 -7 8.60 9.66 0 -4 -7 16.13 23.27 0 4 8 804.84 107.49 0 4 8 911.93 107.26 0 -4 -8 839.39 102.68 0 4 9 36.79 17.74 0 4 9 10.87 16.41 0 -4 -9 14.65 25.23 0 4 10 128.77 25.05 0 -4 -10 96.55 31.98 0 4 11 0.75 17.54 0 -4 -11 14.77 25.79 0 4 12 -2.74 18.21 0 -4 -12 -0.47 24.45 0 5 0 1260.84 162.31 0 5 0 1263.39 163.36 0 5 0 1302.21 157.57 0 5 0 1373.93 157.44 0 -5 0 1170.92 156.60 0 -5 0 1285.62 158.77 0 -5 0 1316.58 157.11 0 5 1 10.00 12.64 0 5 1 11.78 7.06 0 5 1 14.42 12.06 0 5 1 13.03 11.59 0 -5 -1 9.22 3.62 0 -5 -1 13.43 3.42 0 -5 -1 12.67 8.02 0 -5 -1 11.89 15.10 0 -5 -1 14.70 12.43 0 5 2 362.09 52.20 0 5 2 439.70 49.99 0 5 2 442.78 52.12 0 5 2 436.21 52.43 0 -5 -2 373.88 50.34 0 -5 -2 359.11 50.21 0 -5 -2 397.23 53.09 0 -5 -2 399.66 53.41 0 5 3 102.32 21.37 0 5 3 120.61 17.11 0 5 3 129.72 19.55 0 5 3 160.00 22.05 0 -5 -3 109.23 16.08 0 -5 -3 117.54 17.22 0 -5 -3 126.89 21.33 0 -5 -3 149.77 24.88 0 5 4 34.63 16.06 0 5 4 61.84 9.97 0 5 4 52.98 11.65 0 5 4 57.81 15.37 0 -5 -4 38.84 7.69 0 -5 -4 43.53 9.24 0 -5 -4 39.55 15.48 0 -5 -4 72.46 20.58 0 5 5 1551.44 190.85 0 5 5 1572.38 195.77 0 5 5 1507.00 194.72 0 5 5 1566.84 190.00 0 -5 -5 1562.35 186.67 0 -5 -5 1532.79 189.51 0 -5 -5 1486.90 192.39 0 5 6 0.12 16.53 0 5 6 4.32 7.52 0 5 6 2.67 8.89 0 5 6 1.89 14.13 0 -5 -6 -0.30 5.12 0 -5 -6 -3.29 13.76 0 -5 -6 0.16 21.32 0 5 7 125.89 25.08 0 5 7 109.73 19.21 0 5 7 104.10 18.98 0 -5 -7 122.76 20.54 0 -5 -7 168.94 31.56 0 5 8 -5.31 17.82 0 5 8 3.68 15.54 0 -5 -8 1.43 4.93 0 5 9 -3.75 16.83 0 5 9 -4.35 16.53 0 -5 -9 -0.20 4.52 0 -5 -9 -7.25 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0 -7 -4 205.33 26.81 0 -7 -4 203.35 28.03 0 -7 -4 220.97 33.05 0 7 5 278.02 39.90 0 7 5 271.06 39.66 0 -7 -5 260.28 33.72 0 7 6 2.80 16.78 0 7 6 3.88 8.52 0 7 6 -1.25 12.07 0 7 6 -2.50 16.56 0 -7 -6 2.07 5.37 0 7 7 137.64 27.95 0 7 7 145.61 20.89 0 7 7 137.41 23.66 0 7 7 158.61 27.38 0 -7 -7 133.58 19.33 0 -7 -7 174.12 26.14 0 7 8 -1.40 17.34 0 7 8 4.07 8.68 0 7 8 3.88 12.33 0 7 8 7.90 16.53 0 -7 -8 0.20 5.67 0 -7 -8 9.24 14.14 0 7 9 122.00 29.91 0 7 9 155.37 23.09 0 7 9 150.34 25.63 0 7 9 149.09 28.71 0 -7 -9 172.30 21.26 0 7 10 130.47 26.57 0 7 10 102.75 17.88 0 7 10 122.66 20.83 0 7 10 141.85 25.00 0 -7 -10 106.59 15.51 0 8 0 3.73 16.70 0 8 0 9.52 14.31 0 8 1 207.63 37.01 0 8 1 295.14 38.96 0 -8 -1 300.81 40.47 0 8 2 262.31 36.76 0 8 2 226.80 31.57 0 -8 -2 241.66 31.24 0 -8 -2 243.52 37.09 0 8 3 20.07 9.63 0 8 3 25.54 16.59 0 -8 -3 11.97 5.94 0 8 4 116.00 23.77 0 8 4 138.89 21.79 0 8 4 117.58 23.57 0 -8 -4 103.68 15.63 0 -8 -4 103.65 17.69 0 -8 -4 116.50 23.28 0 8 5 -1.95 18.24 0 8 5 4.01 8.81 0 8 5 2.60 14.46 0 8 5 2.00 17.04 0 -8 -5 2.80 5.94 0 -8 -5 7.12 16.90 0 8 6 294.81 38.27 0 8 6 222.92 31.65 0 8 6 203.07 34.12 0 8 6 196.47 36.10 0 -8 -6 255.46 30.57 0 -8 -6 248.12 36.35 0 8 7 178.56 30.58 0 8 7 155.41 23.75 0 8 7 172.18 27.37 0 8 7 170.46 29.29 0 -8 -7 177.91 22.68 0 -8 -7 147.92 28.55 0 8 8 14.98 19.06 0 8 8 13.53 9.47 0 8 8 16.06 14.26 0 8 8 27.52 18.18 0 -8 -8 11.86 6.52 0 -8 -8 15.50 15.71 0 8 9 35.07 20.03 0 8 9 32.79 10.73 0 8 9 25.86 15.25 0 8 9 28.53 18.21 0 -8 -9 34.19 7.64 0 8 10 -0.21 14.12 0 9 0 12.46 18.79 0 -9 0 6.32 10.36 0 9 1 73.15 20.01 0 9 1 47.77 18.25 0 -9 -1 56.80 13.03 0 -9 -1 40.17 20.57 0 9 2 2.98 14.87 0 9 2 1.32 16.20 0 9 2 3.25 16.19 0 -9 -2 -1.28 9.51 0 9 3 404.45 52.46 0 9 3 288.12 49.77 0 9 3 388.67 51.43 0 -9 -3 400.93 46.48 0 -9 -3 376.64 47.94 0 -9 -3 321.37 51.03 0 9 4 127.57 25.82 0 9 4 129.88 19.63 0 9 4 117.13 23.66 0 9 4 136.71 25.16 0 -9 -4 119.35 17.34 0 -9 -4 113.70 24.72 0 9 5 2.24 16.94 0 9 5 1.26 9.71 0 9 5 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1.93 6.29 0 10 7 40.47 12.36 0 10 7 28.71 17.37 0 -10 -7 40.45 18.67 0 11 0 101.54 28.15 0 -11 0 93.40 17.38 0 11 1 5.57 21.38 0 -11 -1 6.27 10.23 0 11 2 314.47 54.81 0 11 2 385.03 54.16 0 -11 -2 423.31 51.50 0 -11 -2 420.20 55.86 0 11 3 -11.34 19.00 0 11 3 0.12 16.94 0 -11 -3 -1.04 10.13 0 -11 -3 6.25 19.27 0 11 4 27.45 17.17 0 11 4 28.75 19.55 0 11 4 45.54 19.60 0 -11 -4 31.69 19.80 0 11 5 8.86 17.81 0 11 5 8.01 17.73 0 -11 -5 5.42 6.59 0 -11 -5 0.21 17.84 0 12 0 -1.18 23.09 0 -12 -2 7.73 20.39 1 -11 0 5.87 10.90 -1 11 0 -1.08 24.08 1 -11 1 0.36 10.39 -1 11 -1 6.75 25.92 1 -11 2 78.28 15.75 -1 11 -2 50.96 30.71 -1 11 -3 207.50 45.72 -1 11 -4 10.89 40.85 1 -10 0 301.56 38.98 -1 10 0 243.37 45.04 1 -10 1 117.52 20.11 -1 10 -1 123.28 32.01 1 -10 2 0.37 11.17 -1 10 -2 4.61 26.28 1 -10 3 9.98 10.84 -1 10 -3 14.57 29.98 1 -10 4 6.34 11.24 -1 10 -4 6.45 38.38 1 -10 5 459.70 60.31 -1 10 -5 480.90 79.00 1 -10 6 35.85 12.79 1 -9 0 20.38 11.25 -1 9 0 18.93 20.63 1 -9 1 1.78 10.59 -1 9 -1 4.91 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201.63 31.03 -1 6 -2 190.31 23.65 1 -6 3 173.06 26.00 -1 6 -3 213.46 36.51 1 -6 4 92.28 16.39 -1 6 -4 93.91 15.02 -1 6 -4 100.46 35.54 1 -6 5 16.02 10.06 -1 6 -5 19.34 7.44 -1 6 -5 19.82 34.01 -1 6 -6 -3.71 30.64 -1 6 -7 107.62 35.23 1 -5 0 394.55 53.63 1 -5 0 432.54 55.91 1 -5 0 477.08 57.64 -1 5 0 425.57 56.53 -1 5 0 484.86 58.12 -1 5 0 514.15 56.76 1 -5 1 113.51 16.78 1 -5 1 111.82 18.66 1 -5 1 155.41 22.89 -1 5 -1 151.02 24.41 -1 5 -1 159.00 20.24 1 -5 2 0.81 5.21 1 -5 2 -0.19 7.34 -1 5 -2 0.49 18.14 -1 5 -2 -1.67 7.71 1 -5 3 36.32 8.26 1 -5 3 37.58 9.96 -1 5 -3 43.88 8.27 -1 5 -3 35.64 24.42 1 -5 4 79.91 13.45 1 -5 4 81.77 14.28 -1 5 -4 76.63 12.85 -1 5 -4 131.65 34.90 1 -5 5 1244.01 165.11 1 -5 5 1377.39 167.56 -1 5 -5 1382.32 167.13 -1 5 -5 1485.35 175.35 1 -5 6 3.27 8.33 -1 5 -6 16.90 28.19 1 -5 7 128.05 18.89 -1 5 -7 87.12 36.05 1 -4 0 64.00 8.67 1 -4 0 62.09 9.06 1 -4 0 60.32 11.51 1 -4 0 47.02 16.69 -1 4 0 65.70 13.96 -1 4 0 52.69 8.14 -1 4 0 52.84 15.86 -1 4 0 79.58 14.31 1 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11 311.15 47.43 -5 -3 -11 263.01 50.21 5 3 12 105.21 26.76 -5 -3 -12 62.03 32.11 5 4 0 96.18 11.10 5 4 0 62.60 14.04 5 4 0 38.24 15.99 -5 -4 0 74.34 10.99 -5 -4 0 66.73 12.22 -5 -4 0 67.95 20.24 5 4 1 139.76 21.43 5 4 1 157.89 21.91 5 4 1 197.07 24.26 5 4 1 179.90 26.95 -5 -4 -1 176.34 21.57 -5 -4 -1 168.95 22.85 -5 -4 -1 191.49 31.02 5 4 2 11.44 7.12 5 4 2 8.01 9.64 5 4 2 2.87 7.57 5 4 2 4.89 13.27 -5 -4 -2 1.41 4.73 -5 -4 -2 -1.05 6.72 -5 -4 -2 -7.16 19.46 -5 -4 -2 9.97 27.84 5 4 3 1815.23 231.25 5 4 3 1990.71 236.35 5 4 3 1901.72 231.12 5 4 3 1936.44 232.01 -5 -4 -3 1925.60 229.96 -5 -4 -3 1851.45 229.61 -5 -4 -3 2018.12 235.96 -5 -4 -3 1808.79 237.32 5 4 4 2.83 8.03 5 4 4 5.99 14.36 5 4 4 10.53 6.27 5 4 4 11.47 13.95 -5 -4 -4 5.87 4.84 -5 -4 -4 5.81 6.87 -5 -4 -4 5.05 15.86 -5 -4 -4 11.83 24.69 5 4 5 166.36 26.79 5 4 5 131.97 24.73 -5 -4 -5 151.32 19.52 -5 -4 -5 140.45 20.55 -5 -4 -5 142.08 25.81 -5 -4 -5 141.07 36.58 5 4 6 79.22 18.49 5 4 6 60.84 21.73 5 4 6 156.83 22.03 -5 -4 -6 84.27 13.13 -5 -4 -6 97.29 14.95 -5 -4 -6 126.29 20.27 -5 -4 -6 151.74 34.96 5 4 7 15.85 13.93 5 4 7 10.50 17.59 5 4 7 -0.88 14.64 -5 -4 -7 3.36 4.71 -5 -4 -7 2.55 7.02 -5 -4 -7 8.50 29.05 5 4 8 420.64 55.34 5 4 8 403.25 58.18 -5 -4 -8 383.28 63.61 5 4 9 139.23 27.90 5 4 9 78.79 21.73 -5 -4 -9 110.15 33.30 5 4 10 124.33 27.97 -5 -4 -10 94.51 33.55 5 4 11 -4.17 21.70 -5 -4 -11 -0.24 27.46 5 4 12 0.93 20.59 -5 -4 -12 2.21 29.12 5 5 0 1570.84 222.78 5 5 0 1934.39 227.32 5 5 0 2070.12 228.10 -5 -5 0 1922.06 224.03 -5 -5 0 1850.76 223.62 -5 -5 0 2386.91 240.09 5 5 1 13.52 5.36 5 5 1 5.43 8.03 5 5 1 0.00 12.77 -5 -5 -1 4.72 5.02 -5 -5 -1 0.67 6.78 -5 -5 -1 11.48 19.12 5 5 2 112.39 14.25 5 5 2 114.98 16.15 5 5 2 68.18 13.60 5 5 2 48.42 17.27 -5 -5 -2 83.37 12.12 -5 -5 -2 80.55 13.41 -5 -5 -2 59.19 21.65 -5 -5 -2 50.08 24.98 5 5 3 2.97 8.11 5 5 3 11.97 12.62 5 5 3 33.61 8.24 5 5 3 41.96 14.92 -5 -5 -3 20.83 6.02 -5 -5 -3 16.23 7.76 -5 -5 -3 31.87 18.78 -5 -5 -3 35.75 22.41 5 5 4 30.88 10.26 5 5 4 20.05 14.01 5 5 4 3.66 6.83 5 5 4 6.75 14.24 -5 -5 -4 11.34 5.68 -5 -5 -4 8.36 7.56 -5 -5 -4 3.18 17.38 -5 -5 -4 12.31 25.94 5 5 5 579.99 74.37 5 5 5 658.05 74.11 -5 -5 -5 539.26 68.92 -5 -5 -5 532.97 69.66 -5 -5 -5 560.02 73.55 -5 -5 -5 627.17 83.03 5 5 6 162.25 24.74 5 5 6 148.66 27.44 5 5 6 140.29 25.65 -5 -5 -6 136.33 20.18 -5 -5 -6 138.01 25.53 -5 -5 -6 109.38 37.01 5 5 7 37.49 16.04 5 5 7 40.34 20.58 -5 -5 -7 50.79 10.67 -5 -5 -7 45.69 14.97 5 5 8 2.28 18.48 5 5 8 11.67 17.10 -5 -5 -8 0.90 4.77 -5 -5 -8 14.35 28.77 5 5 9 6.82 16.43 5 5 9 4.47 18.66 5 5 9 -2.90 16.71 -5 -5 -9 -0.85 4.49 -5 -5 -9 4.22 28.24 5 5 10 0.73 20.12 5 5 10 -1.56 17.06 -5 -5 -10 -4.46 26.92 5 5 11 163.34 33.17 -5 -5 -11 160.46 38.44 -5 -5 -12 10.51 29.92 5 6 0 38.28 8.76 5 6 0 82.30 13.08 5 6 0 75.31 9.97 5 6 0 108.61 17.92 -5 -6 0 64.05 9.81 -5 -6 0 71.21 11.56 -5 -6 0 146.13 24.39 5 6 1 179.15 21.54 5 6 1 134.30 22.57 5 6 1 121.38 25.39 -5 -6 -1 181.18 21.39 -5 -6 -1 148.98 22.34 -5 -6 -1 240.34 40.10 5 6 2 851.11 118.43 5 6 2 1048.98 119.89 5 6 2 1019.57 121.40 -5 -6 -2 966.02 117.58 -5 -6 -2 958.69 118.32 -5 -6 -2 1082.03 126.67 -5 -6 -2 1002.90 126.39 5 6 3 209.65 27.30 5 6 3 187.94 26.10 5 6 3 163.55 29.68 -5 -6 -3 205.22 25.18 -5 -6 -3 185.19 26.19 -5 -6 -3 175.28 34.14 -5 -6 -3 205.08 37.79 5 6 4 21.65 9.98 5 6 4 33.25 8.62 5 6 4 16.60 15.17 -5 -6 -4 22.60 6.61 -5 -6 -4 16.30 8.40 -5 -6 -4 20.16 19.30 -5 -6 -4 22.84 29.27 5 6 5 25.53 16.82 5 6 5 8.19 15.03 -5 -6 -5 16.54 6.28 -5 -6 -5 11.33 7.98 -5 -6 -5 6.03 17.59 -5 -6 -5 11.92 28.62 5 6 6 3.32 17.16 -5 -6 -6 5.96 5.89 -5 -6 -6 4.32 7.79 -5 -6 -6 4.48 16.17 -5 -6 -6 7.75 30.00 5 6 7 12.98 16.86 -5 -6 -7 36.25 7.47 -5 -6 -7 19.89 15.71 5 6 8 214.69 32.43 5 6 8 213.90 35.90 5 6 8 151.04 30.75 -5 -6 -8 203.26 25.46 -5 -6 -8 179.16 41.05 5 6 9 -0.10 16.28 5 6 9 4.21 19.55 5 6 9 8.18 17.21 -5 -6 -9 3.81 4.93 -5 -6 -9 3.36 27.37 5 6 10 28.56 19.41 5 6 10 20.73 20.39 5 6 10 11.53 17.96 -5 -6 -10 20.35 28.23 5 6 11 3.89 21.99 -5 -6 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13.69 15.72 -5 -7 -8 11.39 29.01 5 7 9 468.38 56.61 5 7 9 472.83 59.92 5 7 9 329.92 53.46 -5 -7 -9 400.21 48.68 -5 -7 -9 291.36 59.61 5 7 10 -2.62 18.56 5 7 10 2.91 22.19 5 7 10 4.56 17.34 -5 -7 -10 2.08 5.08 -5 -7 -10 2.86 28.81 5 7 11 24.23 22.58 5 7 11 20.48 18.93 -5 -7 -11 1.85 28.27 5 8 0 6.13 3.60 5 8 0 10.60 9.33 5 8 0 14.98 15.42 5 8 1 115.18 14.52 5 8 1 104.79 17.23 5 8 1 86.76 17.29 5 8 1 77.37 20.97 -5 -8 -1 106.69 27.28 5 8 2 131.01 19.41 5 8 2 120.45 17.74 5 8 2 116.74 19.82 -5 -8 -2 132.35 17.64 -5 -8 -2 113.00 29.13 -5 -8 -2 105.02 32.30 5 8 3 42.55 11.64 5 8 3 72.14 12.42 -5 -8 -3 54.11 10.01 -5 -8 -3 49.44 23.02 -5 -8 -3 58.83 30.64 5 8 4 75.62 14.02 5 8 4 62.97 12.66 5 8 4 74.36 19.69 -5 -8 -4 55.79 32.84 5 8 5 4.72 10.21 5 8 5 -7.76 16.30 -5 -8 -5 0.41 6.03 -5 -8 -5 0.42 8.42 -5 -8 -5 1.05 19.20 -5 -8 -5 0.16 29.87 5 8 6 576.41 73.60 5 8 6 457.74 68.71 -5 -8 -6 572.30 64.72 -5 -8 -6 492.58 65.60 -5 -8 -6 506.51 70.07 5 8 7 32.11 15.99 5 8 7 24.64 17.57 -5 -8 -7 27.98 7.43 -5 -8 -7 27.27 17.35 -5 -8 -7 3.73 28.05 5 8 8 80.07 19.48 5 8 8 24.28 18.39 -5 -8 -8 49.33 9.08 -5 -8 -8 31.31 17.69 -5 -8 -8 26.23 29.51 5 8 9 31.32 18.06 5 8 9 36.47 19.34 -5 -8 -9 35.08 7.76 -5 -8 -9 28.03 30.23 5 8 10 -0.15 19.24 5 8 10 4.54 17.74 -5 -8 -10 0.12 5.70 -5 -8 -10 -6.71 29.16 5 9 0 3.79 9.37 5 9 0 -2.55 16.10 -5 -9 0 4.88 8.84 5 9 1 47.48 11.71 5 9 1 28.32 13.42 -5 -9 -1 44.36 10.95 -5 -9 -1 37.11 25.15 5 9 2 32.10 8.05 5 9 2 10.18 11.85 5 9 2 23.79 17.07 -5 -9 -2 16.30 9.23 5 9 3 753.03 75.89 5 9 3 545.67 74.42 5 9 3 520.52 77.21 -5 -9 -3 595.55 74.71 -5 -9 -3 584.18 80.52 5 9 4 3.44 8.94 5 9 4 16.08 7.82 5 9 4 14.03 11.04 5 9 4 18.17 16.34 -5 -9 -4 7.87 6.86 -5 -9 -4 10.93 9.07 -5 -9 -4 8.86 20.15 5 9 5 54.26 12.50 5 9 5 29.08 17.92 -5 -9 -5 40.91 8.56 -5 -9 -5 22.47 10.18 -5 -9 -5 24.61 21.03 5 9 6 5.92 11.56 5 9 6 16.61 16.38 -5 -9 -6 5.43 6.27 -5 -9 -6 4.58 8.85 -5 -9 -6 15.55 19.04 5 9 7 3.39 14.37 5 9 7 -3.25 17.23 -5 -9 -7 -0.16 6.00 -5 -9 -7 -2.89 17.92 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-3.64 18.95 -10 -5 -5 0.63 7.69 -10 -5 -5 3.34 9.05 -10 -5 -5 3.62 22.36 -10 -5 -5 4.45 30.16 10 5 6 71.13 12.00 10 5 6 24.02 19.47 -10 -5 -6 54.26 11.17 -10 -5 -6 37.62 12.34 -10 -5 -6 25.70 34.53 10 5 7 21.73 9.36 10 5 7 -4.04 18.84 -10 -5 -7 17.28 7.62 -10 -5 -7 15.73 10.17 -10 -5 -7 16.65 35.36 10 5 8 -2.93 18.99 -10 -5 -8 -0.02 36.17 10 5 9 10.55 15.89 10 5 9 5.52 19.52 10 6 0 3.01 4.86 10 6 0 2.25 12.49 10 6 0 0.04 17.89 -10 -6 0 0.28 9.19 -10 -6 0 2.26 9.24 -10 -6 0 1.32 24.40 10 6 1 24.21 6.26 10 6 1 -0.17 12.30 10 6 1 1.19 17.98 -10 -6 -1 11.13 7.24 -10 -6 -1 8.69 9.70 -10 -6 -1 1.83 24.64 10 6 2 -2.48 6.01 10 6 2 -8.81 18.21 -10 -6 -2 -4.11 6.84 -10 -6 -2 -0.13 9.46 -10 -6 -2 8.43 27.10 -10 -6 -2 -0.93 35.72 10 6 3 109.20 14.10 10 6 3 57.56 22.72 -10 -6 -3 86.11 13.93 -10 -6 -3 78.12 16.10 -10 -6 -3 63.51 27.39 -10 -6 -3 47.49 32.47 10 6 4 5.77 6.60 10 6 4 9.29 18.68 -10 -6 -4 4.71 6.91 -10 -6 -4 3.51 9.20 -10 -6 -4 -1.42 22.54 -10 -6 -4 11.42 27.26 10 6 5 44.49 9.83 10 6 5 18.85 19.63 -10 -6 -5 36.70 9.07 -10 -6 -5 42.65 11.90 -10 -6 -5 30.66 24.29 -10 -6 -5 25.21 30.39 10 6 6 37.35 9.31 10 6 6 3.61 18.34 -10 -6 -6 6.99 7.43 -10 -6 -6 16.13 10.15 -10 -6 -6 4.17 20.72 -10 -6 -6 12.22 34.62 10 6 7 135.21 17.61 10 6 7 47.60 22.61 -10 -6 -7 90.04 15.60 -10 -6 -7 103.58 17.78 -10 -6 -7 60.28 38.66 10 6 8 2.85 18.61 -10 -6 -8 3.73 7.29 -10 -6 -8 -1.74 9.33 -10 -6 -8 -18.78 37.46 10 7 0 82.98 10.90 10 7 0 50.76 15.75 10 7 0 35.81 21.58 -10 -7 0 74.87 14.52 -10 -7 0 31.34 28.23 10 7 1 25.98 6.40 10 7 1 7.61 11.41 10 7 1 5.60 18.84 -10 -7 -1 21.92 7.71 -10 -7 -1 24.15 10.30 -10 -7 -1 5.75 26.08 10 7 2 16.62 6.38 10 7 2 0.54 18.24 -10 -7 -2 10.91 7.22 -10 -7 -2 11.88 9.43 -10 -7 -2 3.95 25.84 -10 -7 -2 13.42 34.44 10 7 3 2.33 6.10 10 7 3 3.29 18.88 -10 -7 -3 -0.43 6.80 -10 -7 -3 3.79 9.46 -10 -7 -3 -15.19 24.39 -10 -7 -3 4.98 28.33 10 7 4 193.21 25.46 10 7 4 190.60 33.15 -10 -7 -4 200.23 25.42 -10 -7 -4 184.40 27.37 -10 -7 -4 157.26 36.27 -10 -7 -4 124.08 40.51 10 7 5 15.09 7.63 10 7 5 -0.74 18.71 -10 -7 -5 7.34 6.54 -10 -7 -5 11.16 9.55 -10 -7 -5 8.44 22.50 10 7 6 18.96 8.67 10 7 6 -5.14 19.27 -10 -7 -6 14.84 7.10 -10 -7 -6 20.94 10.24 -10 -7 -6 5.28 21.13 -10 -7 -6 7.53 35.32 10 7 7 21.57 9.70 10 7 7 10.31 19.00 -10 -7 -7 13.98 7.25 -10 -7 -7 6.03 10.23 -10 -7 -7 3.43 35.67 -10 -7 -8 0.92 9.64 10 8 0 -2.45 11.43 10 8 0 -0.86 18.43 -10 -8 0 0.61 9.05 -10 -8 0 1.35 26.78 10 8 1 220.24 25.64 10 8 1 204.90 29.67 10 8 1 156.34 33.25 -10 -8 -1 177.72 28.04 -10 -8 -1 150.72 42.78 -10 -8 -1 155.98 52.29 10 8 2 11.62 5.94 10 8 2 2.60 18.39 -10 -8 -2 0.95 6.85 -10 -8 -2 1.30 9.12 -10 -8 -2 -6.42 24.91 -10 -8 -2 -0.31 29.26 10 8 3 8.28 6.34 10 8 3 5.77 19.02 -10 -8 -3 7.19 6.92 -10 -8 -3 3.14 9.71 -10 -8 -3 7.93 23.60 -10 -8 -3 -12.30 28.58 10 8 4 13.47 6.74 10 8 4 10.31 18.71 -10 -8 -4 12.21 7.13 -10 -8 -4 7.18 9.72 -10 -8 -4 9.05 24.11 -10 -8 -4 -12.43 30.34 10 8 5 31.26 8.03 10 8 5 4.39 18.51 -10 -8 -5 10.74 6.80 -10 -8 -5 9.08 10.03 -10 -8 -5 1.52 22.33 -10 -8 -5 -1.40 33.13 10 8 6 303.61 33.73 10 8 6 181.16 37.88 -10 -8 -6 255.58 32.27 -10 -8 -6 245.74 34.30 -10 -8 -6 187.26 39.36 -10 -8 -6 201.98 52.53 -10 -8 -7 5.11 9.72 -10 -8 -7 -8.98 20.62 -10 -8 -7 0.00 34.79 10 9 0 13.76 11.37 10 9 0 2.85 18.86 -10 -9 0 10.65 9.80 -10 -9 0 23.44 33.62 10 9 1 6.81 11.09 10 9 1 -6.54 18.82 -10 -9 -1 10.72 9.80 -10 -9 -1 10.98 26.17 -10 -9 -1 3.74 33.75 10 9 2 10.17 5.89 10 9 2 1.93 18.95 -10 -9 -2 6.14 10.02 -10 -9 -2 0.00 24.55 -10 -9 -2 7.78 29.65 10 9 3 194.34 23.73 10 9 3 149.96 31.26 -10 -9 -3 184.39 24.12 -10 -9 -3 171.02 25.78 -10 -9 -3 121.14 35.31 -10 -9 -3 100.72 39.13 10 9 4 3.86 6.37 10 9 4 12.39 18.48 -10 -9 -4 6.80 6.77 -10 -9 -4 12.92 10.28 -10 -9 -4 13.94 25.66 -10 -9 -4 -4.99 33.50 10 9 5 42.85 21.50 -10 -9 -5 73.49 11.45 -10 -9 -5 61.43 14.09 -10 -9 -5 33.70 24.52 -10 -9 -5 29.14 37.73 -10 -9 -6 12.10 21.04 -10 -9 -6 1.20 36.78 10 10 0 182.95 27.47 10 10 1 30.49 12.17 10 10 1 22.80 19.39 -10 -10 -1 20.10 27.50 10 10 2 35.31 20.82 -10 -10 -2 17.72 26.84 10 10 3 0.69 18.46 -10 -10 -3 7.68 7.57 -10 -10 -3 0.36 25.24 -10 -10 -3 -0.49 31.27 -10 -10 -4 -2.30 36.33 -10 -10 -5 53.97 39.84 11 -1 0 0.00 17.88 -11 1 0 -6.13 24.08 11 -1 1 0.78 17.12 11 -1 2 19.41 6.88 11 -1 2 12.96 17.03 11 -1 3 160.19 28.79 11 -1 4 5.50 16.88 -11 1 -5 0.00 39.10 11 0 0 195.56 27.10 11 0 0 218.63 28.50 11 0 0 240.48 35.03 11 0 0 201.22 33.79 -11 0 0 229.61 39.46 11 0 1 1.50 5.62 11 0 1 -0.97 7.91 11 0 1 0.00 16.04 11 0 1 4.29 16.73 -11 0 -1 -2.70 24.36 11 0 2 13.25 6.63 11 0 2 9.43 8.78 11 0 2 1.75 16.70 11 0 3 44.15 9.15 11 0 3 48.19 11.77 11 0 3 24.35 18.75 11 0 4 -2.76 9.71 11 0 4 -1.27 17.45 11 0 5 126.63 26.42 -11 0 -6 14.57 35.67 11 1 0 3.12 5.10 11 1 0 1.74 7.00 11 1 0 1.36 15.89 11 1 0 -4.23 17.20 -11 -1 0 8.96 23.79 11 1 1 14.20 6.33 11 1 1 16.63 8.46 11 1 1 16.38 16.10 11 1 1 10.10 17.65 -11 -1 -1 12.46 24.87 11 1 2 322.67 37.17 11 1 2 314.44 38.73 11 1 2 228.36 42.07 -11 -1 -2 161.07 46.22 11 1 3 22.63 7.38 11 1 3 7.65 10.00 11 1 3 12.79 18.11 -11 -1 -3 14.06 34.78 11 1 4 77.40 12.63 11 1 4 78.90 14.90 11 1 4 45.56 21.30 -11 -1 -4 47.21 30.88 11 1 5 -0.34 10.37 11 1 5 1.25 18.27 11 1 6 20.42 18.92 -11 -1 -6 7.52 33.45 -11 -1 -7 14.52 34.85 11 2 0 5.96 5.34 11 2 0 11.81 14.94 11 2 0 0.00 17.45 -11 -2 0 0.00 23.84 11 2 1 84.00 11.97 11 2 1 83.92 13.77 11 2 1 57.29 19.28 11 2 1 40.76 20.45 -11 -2 -1 34.33 26.52 11 2 2 11.47 6.48 11 2 2 2.43 8.75 11 2 2 0.36 18.29 -11 -2 -2 -3.56 24.65 11 2 3 144.19 19.20 11 2 3 170.08 21.47 11 2 3 81.23 26.19 -11 -2 -3 64.18 29.97 -11 -2 -3 100.79 42.20 11 2 4 79.71 12.07 11 2 4 76.40 14.27 11 2 4 3.09 19.67 -11 -2 -4 10.35 30.26 11 2 5 23.74 11.41 11 2 5 0.25 18.60 -11 -2 -5 0.11 30.55 11 2 6 24.99 11.54 11 2 6 9.28 20.04 -11 -2 -6 4.19 34.69 -11 -2 -6 12.88 31.58 11 2 7 -2.81 19.79 -11 -2 -7 -6.59 35.77 11 3 0 40.08 7.31 11 3 0 8.57 14.91 11 3 0 7.71 18.10 -11 -3 0 17.79 24.93 11 3 1 40.68 7.46 11 3 1 9.50 15.23 11 3 1 -0.13 18.48 -11 -3 -1 1.49 24.31 11 3 2 38.93 8.22 11 3 2 20.17 19.16 -11 -3 -2 34.25 24.97 11 3 3 39.07 8.52 11 3 3 10.92 19.85 -11 -3 -3 4.93 24.40 -11 -3 -3 22.35 33.41 11 3 4 1.80 6.95 11 3 4 6.61 9.81 11 3 4 -1.31 18.56 -11 -3 -4 5.68 22.69 -11 -3 -4 8.26 27.60 11 3 5 29.43 8.63 11 3 5 17.75 10.80 11 3 5 8.75 18.68 -11 -3 -5 5.27 28.93 11 3 6 9.47 10.47 11 3 6 11.78 19.70 -11 -3 -6 11.22 33.08 11 3 7 19.77 11.95 11 3 7 0.34 19.15 11 4 0 16.94 5.82 11 4 0 8.31 14.68 11 4 0 0.94 18.25 -11 -4 0 10.18 8.67 -11 -4 0 9.99 9.35 -11 -4 0 -6.98 24.25 11 4 1 3.99 5.75 11 4 1 0.01 14.13 11 4 1 -7.12 19.54 -11 -4 -1 9.45 7.96 -11 -4 -1 0.00 7.82 -11 -4 -1 0.00 24.90 11 4 2 6.09 5.90 11 4 2 -10.30 19.04 -11 -4 -2 3.70 25.11 11 4 3 8.79 6.71 11 4 3 12.89 18.93 -11 -4 -3 27.97 24.49 -11 -4 -3 12.73 32.86 11 4 4 12.15 7.25 11 4 4 -5.32 18.60 -11 -4 -4 2.95 22.62 -11 -4 -4 4.88 27.73 11 4 5 1.69 7.14 11 4 5 -2.43 19.24 -11 -4 -5 1.37 28.52 11 4 6 2.78 7.84 11 4 6 7.52 19.59 -11 -4 -6 14.34 32.59 11 4 7 1.06 11.32 11 4 7 4.49 19.56 -11 -4 -7 -0.23 34.26 11 5 0 28.71 6.46 11 5 0 26.62 15.39 11 5 0 14.41 20.03 -11 -5 0 28.63 10.11 -11 -5 0 24.68 10.89 -11 -5 0 22.50 26.40 11 5 1 2.91 5.37 11 5 1 0.00 13.89 11 5 1 -1.22 19.12 -11 -5 -1 0.92 8.56 -11 -5 -1 -3.81 9.27 -11 -5 -1 -3.64 25.57 11 5 2 13.89 6.48 11 5 2 24.94 19.90 -11 -5 -2 11.90 8.77 -11 -5 -2 6.98 9.78 -11 -5 -2 -5.33 29.36 11 5 3 2.17 6.35 11 5 3 8.14 19.59 -11 -5 -3 -1.31 8.07 -11 -5 -3 -3.69 9.45 -11 -5 -3 2.75 23.25 -11 -5 -3 -3.81 30.15 11 5 4 16.70 7.01 11 5 4 20.07 19.99 -11 -5 -4 8.84 8.15 -11 -5 -4 4.31 9.19 -11 -5 -4 7.68 23.14 -11 -5 -4 1.95 28.58 11 5 5 243.53 28.55 11 5 5 188.22 34.75 -11 -5 -5 197.12 30.03 -11 -5 -5 215.63 31.73 -11 -5 -5 186.76 37.21 -11 -5 -5 123.53 42.50 11 5 6 4.06 7.34 11 5 6 -2.37 19.49 -11 -5 -6 12.61 34.81 11 5 7 38.90 10.26 -11 -5 -7 7.40 37.23 11 6 0 8.31 5.17 11 6 0 13.43 13.46 11 6 0 7.89 19.14 -11 -6 0 6.99 9.74 -11 -6 0 -1.84 24.99 11 6 1 4.11 5.40 11 6 1 5.66 13.09 11 6 1 0.00 19.27 -11 -6 -1 3.10 8.12 -11 -6 -1 -1.78 9.12 -11 -6 -1 20.36 26.05 11 6 2 219.34 27.42 11 6 2 188.47 35.18 -11 -6 -2 207.31 28.59 -11 -6 -2 221.40 30.47 -11 -6 -2 141.46 41.38 -11 -6 -2 155.15 51.60 11 6 3 0.23 6.33 11 6 3 11.59 19.29 -11 -6 -3 0.00 8.04 -11 -6 -3 8.51 9.95 -11 -6 -3 11.53 23.83 -11 -6 -3 18.80 30.37 11 6 4 38.09 8.71 11 6 4 19.32 20.16 -11 -6 -4 37.53 9.96 -11 -6 -4 30.23 11.68 -11 -6 -4 35.04 24.34 -11 -6 -4 25.67 29.51 11 6 5 33.32 8.40 11 6 5 14.72 20.24 -11 -6 -5 19.14 8.70 -11 -6 -5 20.57 10.73 -11 -6 -5 18.84 23.88 -11 -6 -5 7.56 29.97 11 6 6 16.76 7.65 11 6 6 0.20 19.45 -11 -6 -6 9.01 9.91 -11 -6 -6 -9.05 33.50 11 7 0 -0.21 4.38 11 7 0 10.03 12.70 11 7 0 0.58 19.55 -11 -7 0 -0.16 9.37 -11 -7 0 0.28 9.23 -11 -7 0 0.76 26.27 11 7 1 43.42 7.87 11 7 1 34.32 14.01 11 7 1 26.58 20.96 -11 -7 -1 42.13 9.82 -11 -7 -1 35.65 11.77 -11 -7 -1 31.14 27.58 11 7 2 36.60 7.57 11 7 2 16.60 20.40 -11 -7 -2 28.98 8.69 -11 -7 -2 23.70 10.54 -11 -7 -2 15.86 25.94 -11 -7 -2 10.71 33.78 11 7 3 15.60 6.84 11 7 3 0.49 19.75 -11 -7 -3 12.16 7.57 -11 -7 -3 6.49 10.02 -11 -7 -3 11.51 24.66 -11 -7 -3 7.85 28.13 11 7 4 263.72 28.49 11 7 4 164.91 34.58 -11 -7 -4 219.37 28.33 -11 -7 -4 199.29 29.89 -11 -7 -4 119.52 37.88 -11 -7 -4 119.16 41.33 11 7 5 37.18 20.38 -11 -7 -5 30.31 11.54 -11 -7 -5 14.48 23.78 -11 -7 -5 7.56 30.95 -11 -7 -6 5.92 21.32 -11 -7 -6 38.14 36.46 11 8 0 37.62 14.04 11 8 0 24.09 20.32 -11 -8 0 72.81 13.29 -11 -8 0 34.40 12.10 -11 -8 0 14.29 28.16 11 8 1 198.10 24.34 11 8 1 193.01 28.70 11 8 1 128.87 32.36 -11 -8 -1 203.19 27.75 -11 -8 -1 114.25 40.06 -11 -8 -1 163.44 53.24 11 8 2 16.71 6.34 11 8 2 21.95 19.70 -11 -8 -2 19.84 8.06 -11 -8 -2 13.58 10.44 -11 -8 -2 32.60 27.08 -11 -8 -2 5.76 30.97 11 8 3 -1.48 19.32 -11 -8 -3 8.40 7.10 -11 -8 -3 7.04 10.13 -11 -8 -3 9.59 24.42 -11 -8 -3 -1.28 27.99 -11 -8 -4 13.36 25.77 -11 -8 -4 0.02 29.45 -11 -8 -5 -7.48 23.07 -11 -8 -5 18.01 32.70 11 9 0 4.80 11.52 -11 -9 0 17.24 34.01 11 9 1 0.97 11.32 11 9 1 2.80 19.14 -11 -9 -1 17.50 27.23 -11 -9 -1 0.00 33.84 -11 -9 -2 3.01 25.34 -11 -9 -2 1.41 30.08 -11 -9 -3 2.15 29.67 12 1 0 5.18 15.69 12 2 0 9.66 15.60 -12 -2 -1 12.69 25.00 -12 -2 -2 16.08 29.83 12 2 3 -1.72 8.98 -12 -2 -3 -4.44 32.51 -12 -2 -4 100.40 35.03 -12 -2 -5 -5.57 30.79 12 3 0 -10.60 15.81 -12 -3 -1 90.41 30.46 -12 -3 -2 -6.98 29.27 -12 -3 -3 7.77 23.44 -12 -3 -3 -8.80 32.00 -12 -3 -4 -5.63 28.75 -12 -3 -5 21.86 30.56 12 4 0 -1.32 15.05 -12 -4 0 3.42 26.61 -12 -4 -1 4.36 25.37 -12 -4 -2 -3.31 26.91 -12 -4 -3 66.67 27.72 -12 -4 -3 78.52 34.92 -12 -4 -4 6.63 23.38 -12 -4 -4 14.61 28.20 12 5 0 93.70 21.88 -12 -5 0 120.09 18.88 -12 -5 0 117.69 19.37 -12 -5 0 54.67 29.85 -12 -5 -1 12.47 8.66 -12 -5 -1 3.04 26.36 -12 -5 -2 0.00 27.37 -12 -5 -2 9.10 42.28 -12 -5 -3 2.10 23.47 -12 -5 -3 2.87 31.82 -12 -5 -4 2.59 24.55 -12 -5 -4 33.42 30.32 12 6 0 5.72 13.09 -12 -6 0 4.78 9.30 -12 -6 -2 23.25 27.61 -12 -6 -2 9.91 38.15 -12 -6 -3 5.92 24.19 -12 -6 -4 11.07 24.72 -12 -6 -5 6.46 23.83 12 7 0 49.66 15.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 83684 _olex2_submission_special_instructions 'No special instructions were received' _chemical_properties_physical Oxygen-sensitive,Photo-sensitive _exptl_crystal_preparation 'Magnetic properties'