####################################################################### # # 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_8_cr2_200k_a _database_code_depnum_ccdc_archive 'CCDC 2352262' 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_8_cr2_200k_a ; PROBLEM: Check Calcd Resid. Dens. 0.87Ang From Mo1A 5.92 eA-3 RESPONSE: This is due to slight fatigue of the crystal caused by light radiation and thermal treatment. ; _vrf_PLAT094_8_cr2_200k_a ; PROBLEM: Ratio of Maximum / Minimum Residual Density .... 6.48 Report RESPONSE: This is due to slight fatigue of the crystal caused by light radiation and thermal treatment. ; _vrf_PLAT097_8_cr2_200k_a ; PROBLEM: Large Reported Max. (Positive) Residual Density 6.74 eA-3 RESPONSE: This is due to slight fatigue of the crystal caused by light radiation and thermal treatment. ; _vrf_PLAT306_8_cr2_200k_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. ; _vrf_PLAT973_8_cr2_200k_a ; PROBLEM: Check Calcd Positive Resid. Density on Mo1A 1.62 eA-3 RESPONSE: This is due to slight fatigue of the crystal caused by light radiation and thermal treatment. ; # Added during the CSD deposition process: Tuesday 30 April 2024 11:40 AM # end Validation Reply Form _audit_creation_date 2022-02-24 _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 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 0.0030 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 8.9697(7) _cell_length_b 9.3535(6) _cell_length_c 9.7124(8) _cell_angle_alpha 87.317(7) _cell_angle_beta 82.254(7) _cell_angle_gamma 70.731(6) _cell_volume 762.18(10) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6101 _cell_measurement_temperature 30(1) _cell_measurement_theta_max 28.6137262702 _cell_measurement_theta_min 2.04437987569 _shelx_estimated_absorpt_T_max 0.982 _shelx_estimated_absorpt_T_min 0.932 _exptl_absorpt_coefficient_mu 1.784 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.99752068032 _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 2.033 _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 0.1026 _diffrn_reflns_av_unetI/netI 0.1103 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.966 _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 14721 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.966 _diffrn_reflns_theta_full 24.415 _diffrn_reflns_theta_max 27.340 _diffrn_reflns_theta_min 2.051 _diffrn_ambient_temperature 30.0(10) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.966 _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 2237 _reflns_number_total 3655 _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 6.744 _refine_diff_density_min -1.040 _refine_diff_density_rms 0.260 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 3655 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1170 _refine_ls_R_factor_gt 0.0796 _refine_ls_restrained_S_all 1.071 _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^)+(0.0934P)^2^+3.9859P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2078 _refine_ls_wR_factor_ref 0.2241 _refine_special_details ? _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints Mo1A: within 2A with sigma of 0.0015 and sigma for terminal atoms of 0.005 within 2A Uanis(C5A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 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 0.71791(9) 0.68600(8) 0.72528(8) 0.0179(3) Uani 1 1 d . . . A 1 K1A K 0.7204(2) 1.28155(18) 0.91828(19) 0.0157(4) Uani 1 1 d . . . B 2 O1A O 0.9931(9) 1.1103(9) 0.7119(11) 0.067(3) Uani 1 1 d . . . . . N1A N 0.3212(11) 0.8117(9) 0.7728(8) 0.030(2) Uani 1 1 d . . . . . C1A C 0.4586(12) 0.7672(9) 0.7556(9) 0.022(2) Uani 1 1 d . . . . . N2A N 0.6443(8) 1.0261(7) 0.8563(8) 0.0163(15) Uani 1 1 d . . . . . K2A K 0.7084(2) 0.48779(18) 1.32545(19) 0.0156(4) Uani 1 1 d . . . . . C2A C 0.6680(9) 0.9079(8) 0.8105(8) 0.0138(16) Uani 1 1 d . . . . . N3A N 0.6363(9) 0.5936(8) 1.0570(8) 0.0213(17) Uani 1 1 d . . . . . K3A K 0.7234(2) 0.08627(19) 0.5314(2) 0.0201(4) Uani 1 1 d . . . . . C3A C 0.6657(9) 0.6256(8) 0.9415(9) 0.0141(17) Uani 1 1 d . . . . . C4A C 0.6695(9) 0.4912(8) 0.6557(9) 0.0140(16) Uani 1 1 d . U . . . N4A N 0.6413(9) 0.3893(7) 0.6173(7) 0.0174(15) Uani 1 1 d . . . . . K4A K 0.7187(2) 0.8716(2) 0.1322(2) 0.0214(4) Uani 1 1 d . . . . . C5A C 0.6628(9) 0.7742(8) 0.5230(10) 0.0164(17) Uani 1 1 d . U . . . N5A N 0.6334(9) 0.8208(8) 0.4128(8) 0.0224(17) Uani 1 1 d . . . . . C6A C 0.9243(12) 0.5083(11) 0.7662(12) 0.034(2) Uani 1 1 d . . . . . N6A N 1.0323(10) 0.4051(11) 0.7948(12) 0.050(3) Uani 1 1 d . . . . . C7A C 0.9172(11) 0.7520(12) 0.6389(12) 0.036(3) Uani 1 1 d . . . . . O3A O 1.009(2) 1.054(2) 0.996(3) 0.070(8) Uani 0.456(17) 1 d . . P . . O2A O 0.9870(15) 1.2503(15) 1.0468(15) 0.038(4) Uani 0.544(17) 1 d . . P . . N7A N 1.0198(10) 0.8002(12) 0.5954(13) 0.060(4) Uani 1 1 d . . . . . 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 0.0344(5) 0.0116(4) 0.0094(5) 0.0005(3) -0.0053(3) -0.0090(3) K1A 0.0231(8) 0.0120(8) 0.0138(11) 0.0026(7) -0.0038(7) -0.0079(7) O1A 0.037(5) 0.041(5) 0.116(10) 0.006(5) 0.005(5) -0.009(4) N1A 0.056(6) 0.030(4) 0.014(5) 0.002(3) -0.010(4) -0.027(4) C1A 0.045(5) 0.015(4) 0.013(5) 0.001(3) -0.007(4) -0.018(4) N2A 0.027(4) 0.012(3) 0.011(4) 0.005(3) -0.005(3) -0.008(3) K2A 0.0230(9) 0.0140(8) 0.0113(11) 0.0026(7) -0.0036(7) -0.0080(7) C2A 0.023(4) 0.018(4) 0.005(4) 0.002(3) -0.002(3) -0.014(3) N3A 0.042(4) 0.015(3) 0.010(4) 0.001(3) -0.006(3) -0.012(3) K3A 0.0338(10) 0.0120(8) 0.0153(11) 0.0031(7) -0.0028(8) -0.0092(7) C3A 0.021(4) 0.006(3) 0.015(5) -0.003(3) -0.010(3) -0.001(3) C4A 0.020(3) 0.011(3) 0.008(3) 0.002(2) -0.001(3) -0.001(2) N4A 0.033(4) 0.014(3) 0.004(4) 0.004(3) -0.006(3) -0.007(3) K4A 0.0370(10) 0.0153(8) 0.0119(11) 0.0026(7) -0.0028(8) -0.0093(8) C5A 0.024(3) 0.009(3) 0.020(4) -0.004(3) -0.004(3) -0.008(2) N5A 0.044(4) 0.019(3) 0.008(4) 0.000(3) -0.002(3) -0.016(3) C6A 0.028(5) 0.035(5) 0.040(7) 0.009(5) -0.010(5) -0.012(4) N6A 0.015(4) 0.058(7) 0.070(9) 0.009(6) -0.003(5) -0.003(4) C7A 0.025(5) 0.037(5) 0.043(8) 0.014(5) -0.004(5) -0.007(4) O3A 0.024(9) 0.073(17) 0.11(2) 0.042(15) -0.002(10) -0.017(10) O2A 0.032(7) 0.041(8) 0.040(10) 0.000(6) -0.011(6) -0.007(6) N7A 0.019(4) 0.059(7) 0.096(11) 0.017(7) -0.007(5) -0.008(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 C1A 2.178(10) . ? Mo1A C2A 2.154(7) . ? Mo1A K3A 4.123(2) 1_565 ? Mo1A C3A 2.179(9) . ? Mo1A C4A 2.164(7) . ? Mo1A C5A 2.151(10) . ? Mo1A C6A 2.110(11) . ? Mo1A C7A 2.134(10) . ? K1A O1A 2.993(8) . ? K1A N1A 3.094(9) 2_677 ? K1A N2A 2.804(6) . ? K1A N3A 3.002(8) 2_677 ? K1A N3A 3.089(6) 1_565 ? K1A C3A 3.106(7) 1_565 ? K1A C3A 3.385(8) 2_677 ? K1A C4A 3.133(9) 1_565 ? K1A N4A 3.143(8) 1_565 ? K1A C6A 3.401(10) 1_565 ? K1A O3A 2.92(2) . ? K1A O2A 2.769(13) . ? O1A K3A 3.243(10) 1_565 ? O1A K3A 3.337(9) 2_766 ? O1A K4A 3.221(10) 2_776 ? N1A C1A 1.155(12) . ? N1A K2A 3.105(7) 2_667 ? N1A K3A 3.099(9) 2_666 ? N1A K4A 3.036(7) 2_676 ? C1A K2A 3.377(7) 2_667 ? C1A K3A 3.422(10) 2_666 ? C1A K4A 3.385(8) 2_676 ? N2A C2A 1.154(9) . ? N2A K3A 3.205(8) 1_565 ? N2A K4A 3.063(7) 2_676 ? N2A K4A 3.032(8) 1_556 ? K2A N3A 2.826(8) . ? K2A C4A 3.180(8) 1_556 ? K2A C4A 3.311(8) 2_667 ? K2A N4A 2.985(8) 1_556 ? K2A N4A 2.946(7) 2_667 ? K2A C5A 3.251(7) 1_556 ? K2A N5A 3.096(7) 1_556 ? K2A C6A 3.306(9) 2_767 ? K2A N6A 2.910(9) 2_767 ? K2A N7A 3.125(10) 2_767 ? C2A K3A 3.184(8) 1_565 ? C2A K4A 3.385(8) 2_676 ? C2A K4A 3.204(9) 1_556 ? N3A C3A 1.165(11) . ? N3A K4A 3.071(6) 1_556 ? K3A N4A 2.820(6) . ? K3A C5A 3.147(7) 1_545 ? K3A N5A 3.160(7) 1_545 ? K3A N5A 3.005(8) 2_666 ? K3A C7A 3.238(11) 1_545 ? K3A N7A 2.946(9) 2_766 ? K3A N7A 3.195(10) 1_545 ? C3A K4A 3.211(7) 1_556 ? C4A N4A 1.153(9) . ? K4A N5A 2.792(8) . ? K4A N6A 2.938(10) 2_766 ? K4A O3A 2.864(16) 2_776 ? K4A O2A 2.873(13) 2_776 ? C5A N5A 1.167(11) . ? C6A N6A 1.174(13) . ? C7A N7A 1.175(12) . ? O3A O3A 1.08(4) 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 K3A 90.7(2) . 1_565 ? C1A Mo1A C3A 78.0(3) . . ? C2A Mo1A C1A 78.5(3) . . ? C2A Mo1A K3A 49.6(2) . 1_565 ? C2A Mo1A C3A 83.4(3) . . ? C2A Mo1A C4A 157.9(3) . . ? C3A Mo1A K3A 133.02(17) . 1_565 ? C4A Mo1A C1A 79.5(3) . . ? C4A Mo1A K3A 132.2(2) . 1_565 ? C4A Mo1A C3A 90.8(3) . . ? C5A Mo1A C1A 77.9(3) . . ? C5A Mo1A C2A 93.1(3) . . ? C5A Mo1A K3A 48.64(17) . 1_565 ? C5A Mo1A C3A 155.9(3) . . ? C5A Mo1A C4A 83.6(3) . . ? C6A Mo1A C1A 145.1(3) . . ? C6A Mo1A C2A 120.1(3) . . ? C6A Mo1A K3A 124.0(3) . 1_565 ? C6A Mo1A C3A 75.6(4) . . ? C6A Mo1A C4A 78.5(3) . . ? C6A Mo1A C5A 125.6(4) . . ? C6A Mo1A C7A 73.1(4) . . ? C7A Mo1A C1A 141.7(4) . . ? C7A Mo1A C2A 76.0(3) . . ? C7A Mo1A K3A 51.0(3) . 1_565 ? C7A Mo1A C3A 126.0(4) . . ? C7A Mo1A C4A 123.7(4) . . ? C7A Mo1A C5A 75.5(4) . . ? O1A K1A N1A 123.3(3) . 2_677 ? O1A K1A N3A 138.5(2) . 2_677 ? O1A K1A N3A 132.0(2) . 1_565 ? O1A K1A C3A 115.9(2) . 1_565 ? O1A K1A C3A 151.0(2) . 2_677 ? O1A K1A C4A 77.9(2) . 1_565 ? O1A K1A N4A 71.1(2) . 1_565 ? O1A K1A C6A 68.6(2) . 1_565 ? N1A K1A C3A 66.9(2) 2_677 2_677 ? N1A K1A C3A 101.8(2) 2_677 1_565 ? N1A K1A C4A 157.9(2) 2_677 1_565 ? N1A K1A N4A 160.9(2) 2_677 1_565 ? N1A K1A C6A 128.7(2) 2_677 1_565 ? N2A K1A O1A 75.9(2) . . ? N2A K1A N1A 86.9(2) . 2_677 ? N2A K1A N3A 78.44(19) . 2_677 ? N2A K1A N3A 151.7(2) . 1_565 ? N2A K1A C3A 77.94(18) . 2_677 ? N2A K1A C3A 155.5(2) . 1_565 ? N2A K1A C4A 106.0(2) . 1_565 ? N2A K1A N4A 84.8(2) . 1_565 ? N2A K1A C6A 139.5(2) . 1_565 ? N2A K1A O3A 83.0(4) . . ? N3A K1A N1A 86.8(2) 2_677 2_677 ? N3A K1A N1A 80.3(2) 1_565 2_677 ? N3A K1A N3A 75.8(2) 2_677 1_565 ? N3A K1A C3A 79.30(19) 2_677 1_565 ? N3A K1A C3A 73.88(18) 1_565 2_677 ? N3A K1A C3A 21.7(2) 1_565 1_565 ? N3A K1A C3A 19.9(2) 2_677 2_677 ? N3A K1A C4A 78.6(2) 2_677 1_565 ? N3A K1A C4A 80.1(2) 1_565 1_565 ? N3A K1A N4A 74.7(2) 2_677 1_565 ? N3A K1A N4A 99.3(2) 1_565 1_565 ? N3A K1A C6A 64.8(2) 1_565 1_565 ? N3A K1A C6A 116.9(2) 2_677 1_565 ? C3A K1A C3A 84.5(2) 1_565 2_677 ? C3A K1A C4A 59.4(2) 1_565 1_565 ? C3A K1A N4A 79.6(2) 1_565 1_565 ? C3A K1A C6A 47.4(2) 1_565 1_565 ? C3A K1A C6A 129.4(2) 2_677 1_565 ? C4A K1A C3A 97.8(2) 1_565 2_677 ? C4A K1A N4A 21.17(17) 1_565 1_565 ? C4A K1A C6A 48.7(2) 1_565 1_565 ? N4A K1A C3A 94.4(2) 1_565 2_677 ? N4A K1A C6A 66.1(2) 1_565 1_565 ? O3A K1A O1A 56.4(6) . . ? O3A K1A N1A 68.3(5) . 2_677 ? O3A K1A N3A 114.6(5) . 1_565 ? O3A K1A N3A 149.6(4) . 2_677 ? O3A K1A C3A 131.8(4) . 2_677 ? O3A K1A C3A 121.4(4) . 1_565 ? O3A K1A C4A 130.1(5) . 1_565 ? O3A K1A N4A 127.5(5) . 1_565 ? O3A K1A C6A 92.7(4) . 1_565 ? O2A K1A O1A 75.9(3) . . ? O2A K1A N1A 67.6(3) . 2_677 ? O2A K1A N2A 120.5(3) . . ? O2A K1A N3A 145.6(3) . 2_677 ? O2A K1A N3A 77.4(3) . 1_565 ? O2A K1A C3A 129.2(3) . 2_677 ? O2A K1A C3A 83.8(3) . 1_565 ? O2A K1A C4A 117.5(3) . 1_565 ? O2A K1A N4A 131.3(3) . 1_565 ? O2A K1A C6A 69.0(4) . 1_565 ? O2A K1A O3A 38.1(5) . . ? K3A O1A K3A 89.9(3) 1_565 2_766 ? K4A O1A K3A 175.3(3) 2_776 1_565 ? K4A O1A K3A 85.70(18) 2_776 2_766 ? C1A N1A K1A 97.2(7) . 2_677 ? C1A N1A K2A 93.5(5) . 2_667 ? C1A N1A K3A 96.2(7) . 2_666 ? C1A N1A K4A 97.4(5) . 2_676 ? K3A N1A K2A 83.79(19) 2_666 2_667 ? K4A N1A K1A 88.5(2) 2_676 2_677 ? K4A N1A K2A 169.0(4) 2_676 2_667 ? K4A N1A K3A 93.3(2) 2_676 2_666 ? Mo1A C1A K1A 116.3(4) . 2_677 ? Mo1A C1A K2A 114.3(3) . 2_667 ? Mo1A C1A K3A 116.1(3) . 2_666 ? Mo1A C1A K4A 116.4(3) . 2_676 ? N1A C1A Mo1A 179.1(7) . . ? N1A C1A K1A 63.4(6) . 2_677 ? N1A C1A K2A 66.6(5) . 2_667 ? N1A C1A K3A 64.2(6) . 2_666 ? N1A C1A K4A 62.8(5) . 2_676 ? K2A C1A K1A 81.66(19) 2_667 2_677 ? K2A C1A K3A 75.08(19) 2_667 2_666 ? K2A C1A K4A 129.3(3) 2_667 2_676 ? K3A C1A K1A 127.5(3) 2_666 2_677 ? K4A C1A K1A 77.70(18) 2_676 2_677 ? K4A C1A K3A 81.9(2) 2_676 2_666 ? C2A N2A K1A 155.8(6) . . ? C2A N2A K3A 78.6(5) . 1_565 ? C2A N2A K4A 87.9(6) . 1_556 ? C2A N2A K4A 96.0(5) . 2_676 ? K4A N2A K3A 154.3(2) 1_556 1_565 ? K4A N2A K3A 97.3(2) 2_676 1_565 ? K4A N2A K4A 105.9(2) 1_556 2_676 ? N1A K2A C1A 20.0(2) 2_667 2_667 ? N1A K2A C4A 69.0(2) 2_667 2_667 ? N1A K2A C4A 109.1(2) 2_667 1_556 ? N1A K2A C5A 159.8(2) 2_667 1_556 ? N1A K2A C6A 109.7(2) 2_667 2_767 ? N1A K2A N7A 66.8(3) 2_667 2_767 ? N3A K2A N1A 84.3(2) . 2_667 ? N3A K2A C1A 80.8(2) . 2_667 ? N3A K2A C4A 156.5(2) . 1_556 ? N3A K2A C4A 78.2(2) . 2_667 ? N3A K2A N4A 80.4(2) . 2_667 ? N3A K2A N4A 156.0(2) . 1_556 ? N3A K2A C5A 109.4(2) . 1_556 ? N3A K2A N5A 88.4(2) . 1_556 ? N3A K2A C6A 89.0(3) . 2_767 ? N3A K2A N6A 74.6(3) . 2_767 ? N3A K2A N7A 128.0(3) . 2_767 ? C4A K2A C1A 105.0(2) 1_556 2_667 ? C4A K2A C1A 49.0(2) 2_667 2_667 ? C4A K2A C4A 88.5(2) 1_556 2_667 ? C4A K2A C5A 53.1(2) 1_556 1_556 ? C4A K2A C6A 103.8(2) 1_556 2_767 ? N4A K2A N1A 89.1(2) 2_667 2_667 ? N4A K2A N1A 88.0(2) 1_556 2_667 ? N4A K2A C1A 69.2(2) 2_667 2_667 ? N4A K2A C1A 84.3(2) 1_556 2_667 ? N4A K2A C4A 80.5(2) 2_667 1_556 ? N4A K2A C4A 21.25(17) 1_556 1_556 ? N4A K2A C4A 77.8(2) 1_556 2_667 ? N4A K2A C4A 20.16(16) 2_667 2_667 ? N4A K2A N4A 76.7(2) 2_667 1_556 ? N4A K2A C5A 73.4(2) 1_556 1_556 ? N4A K2A C5A 78.96(19) 2_667 1_556 ? N4A K2A N5A 92.62(19) 1_556 1_556 ? N4A K2A N5A 74.73(19) 2_667 1_556 ? N4A K2A C6A 115.0(3) 1_556 2_767 ? N4A K2A C6A 157.5(2) 2_667 2_767 ? N4A K2A N7A 137.4(2) 2_667 2_767 ? N4A K2A N7A 68.2(2) 1_556 2_767 ? C5A K2A C1A 144.6(2) 1_556 2_667 ? C5A K2A C4A 98.56(19) 1_556 2_667 ? C5A K2A C6A 86.0(2) 1_556 2_767 ? N5A K2A N1A 163.2(3) 1_556 2_667 ? N5A K2A C1A 143.5(2) 1_556 2_667 ? N5A K2A C4A 73.3(2) 1_556 1_556 ? N5A K2A C4A 94.74(19) 1_556 2_667 ? N5A K2A C5A 21.0(2) 1_556 1_556 ? N5A K2A C6A 85.3(2) 1_556 2_767 ? N5A K2A N7A 128.8(3) 1_556 2_767 ? C6A K2A C1A 128.9(2) 2_767 2_667 ? C6A K2A C4A 167.1(3) 2_767 2_667 ? N6A K2A N1A 121.3(3) 2_767 2_667 ? N6A K2A C1A 137.1(3) 2_767 2_667 ? N6A K2A C4A 111.6(3) 2_767 1_556 ? N6A K2A C4A 149.3(3) 2_767 2_667 ? N6A K2A N4A 137.4(2) 2_767 2_667 ? N6A K2A N4A 128.2(3) 2_767 1_556 ? N6A K2A C5A 77.7(2) 2_767 1_556 ? N6A K2A N5A 70.7(2) 2_767 1_556 ? N6A K2A C6A 20.5(3) 2_767 2_767 ? N6A K2A N7A 84.6(3) 2_767 2_767 ? N7A K2A C1A 83.6(3) 2_767 2_667 ? N7A K2A C4A 75.6(3) 2_767 1_556 ? N7A K2A C4A 124.0(2) 2_767 2_667 ? N7A K2A C5A 111.8(3) 2_767 1_556 ? N7A K2A C6A 64.1(3) 2_767 2_767 ? Mo1A C2A K3A 99.3(3) . 1_565 ? Mo1A C2A K4A 108.5(3) . 1_556 ? Mo1A C2A K4A 117.2(3) . 2_676 ? N2A C2A Mo1A 178.7(7) . . ? N2A C2A K3A 80.6(5) . 1_565 ? N2A C2A K4A 64.1(5) . 2_676 ? N2A C2A K4A 71.0(5) . 1_556 ? K3A C2A K4A 144.3(2) 1_565 1_556 ? K3A C2A K4A 91.5(2) 1_565 2_676 ? K4A C2A K4A 95.1(2) 1_556 2_676 ? K2A N3A K1A 97.6(2) . 1_545 ? K2A N3A K1A 105.6(2) . 2_677 ? K2A N3A K4A 85.19(19) . 1_556 ? C3A N3A K1A 79.9(4) . 1_545 ? C3A N3A K1A 98.9(6) . 2_677 ? C3A N3A K2A 155.2(6) . . ? C3A N3A K4A 86.1(5) . 1_556 ? K4A N3A K1A 152.3(3) 1_556 1_545 ? O1A K3A O1A 90.1(3) 1_545 2_766 ? N1A K3A O1A 128.2(2) 2_666 1_545 ? N1A K3A O1A 64.1(2) 2_666 2_766 ? N1A K3A N2A 161.1(2) 2_666 1_545 ? N1A K3A C2A 154.89(19) 2_666 1_545 ? N1A K3A C5A 98.8(2) 2_666 1_545 ? N1A K3A N5A 77.6(2) 2_666 1_545 ? N1A K3A C7A 127.2(3) 2_666 1_545 ? N1A K3A N7A 120.0(3) 2_666 1_545 ? N2A K3A O1A 132.1(2) 1_545 2_766 ? N2A K3A O1A 67.2(2) 1_545 1_545 ? N2A K3A C7A 65.0(2) 1_545 1_545 ? C2A K3A O1A 116.0(2) 1_545 2_766 ? C2A K3A O1A 76.2(2) 1_545 1_545 ? C2A K3A N2A 20.81(16) 1_545 1_545 ? C2A K3A C7A 48.5(2) 1_545 1_545 ? C2A K3A N7A 64.7(2) 1_545 1_545 ? N4A K3A O1A 71.7(2) . 1_545 ? N4A K3A O1A 130.4(2) . 2_766 ? N4A K3A N1A 91.2(2) . 2_666 ? N4A K3A N2A 83.43(19) . 1_545 ? N4A K3A C2A 104.1(2) . 1_545 ? N4A K3A C5A 153.2(2) . 1_545 ? N4A K3A N5A 78.0(2) . 2_666 ? N4A K3A N5A 150.9(2) . 1_545 ? N4A K3A C7A 137.9(3) . 1_545 ? N4A K3A N7A 129.0(3) . 1_545 ? N4A K3A N7A 72.9(3) . 2_766 ? C5A K3A O1A 76.0(2) 1_545 2_766 ? C5A K3A O1A 118.6(2) 1_545 1_545 ? C5A K3A N2A 79.1(2) 1_545 1_545 ? C5A K3A C2A 59.1(2) 1_545 1_545 ? C5A K3A N5A 21.3(2) 1_545 1_545 ? C5A K3A C7A 48.5(2) 1_545 1_545 ? C5A K3A N7A 66.0(2) 1_545 1_545 ? N5A K3A O1A 133.0(2) 2_666 1_545 ? N5A K3A O1A 136.6(2) 2_666 2_766 ? N5A K3A O1A 135.9(2) 1_545 1_545 ? N5A K3A O1A 68.42(19) 1_545 2_766 ? N5A K3A N1A 86.7(2) 2_666 2_666 ? N5A K3A N2A 98.54(18) 1_545 1_545 ? N5A K3A N2A 74.4(2) 2_666 1_545 ? N5A K3A C2A 77.4(2) 2_666 1_545 ? N5A K3A C2A 79.52(19) 1_545 1_545 ? N5A K3A C5A 77.78(19) 2_666 1_545 ? N5A K3A N5A 74.6(2) 2_666 1_545 ? N5A K3A C7A 116.1(2) 2_666 1_545 ? N5A K3A C7A 65.6(3) 1_545 1_545 ? N5A K3A N7A 79.1(2) 1_545 1_545 ? N5A K3A N7A 137.0(2) 2_666 1_545 ? C7A K3A O1A 67.8(3) 1_545 2_766 ? C7A K3A O1A 70.7(2) 1_545 1_545 ? N7A K3A O1A 56.0(3) 1_545 2_766 ? N7A K3A O1A 57.3(2) 1_545 1_545 ? N7A K3A O1A 59.2(3) 2_766 1_545 ? N7A K3A O1A 58.4(2) 2_766 2_766 ? N7A K3A N1A 69.0(3) 2_766 2_666 ? N7A K3A N2A 76.6(2) 1_545 1_545 ? N7A K3A N2A 125.7(3) 2_766 1_545 ? N7A K3A C2A 134.2(3) 2_766 1_545 ? N7A K3A C5A 133.9(3) 2_766 1_545 ? N7A K3A N5A 125.3(3) 2_766 1_545 ? N7A K3A N5A 141.2(3) 2_766 2_666 ? N7A K3A C7A 102.7(3) 2_766 1_545 ? N7A K3A C7A 21.0(2) 1_545 1_545 ? N7A K3A N7A 81.7(3) 2_766 1_545 ? Mo1A C3A K1A 118.2(3) . 2_677 ? Mo1A C3A K1A 101.6(2) . 1_545 ? Mo1A C3A K4A 107.6(3) . 1_556 ? N3A C3A Mo1A 179.4(7) . . ? N3A C3A K1A 61.2(5) . 2_677 ? N3A C3A K1A 78.4(5) . 1_545 ? N3A C3A K4A 72.6(4) . 1_556 ? K4A C3A K1A 90.92(18) 1_556 2_677 ? Mo1A C4A K1A 101.1(3) . 1_545 ? Mo1A C4A K2A 117.2(3) . 2_667 ? Mo1A C4A K2A 109.5(3) . 1_554 ? K2A C4A K2A 91.5(2) 1_554 2_667 ? N4A C4A Mo1A 178.6(8) . . ? N4A C4A K1A 79.9(6) . 1_545 ? N4A C4A K2A 69.8(5) . 1_554 ? N4A C4A K2A 61.8(5) . 2_667 ? K2A N4A K1A 155.7(3) 1_554 1_545 ? K2A N4A K1A 99.3(2) 2_667 1_545 ? K2A N4A K2A 103.3(2) 2_667 1_554 ? K3A N4A K1A 90.7(2) . 1_545 ? K3A N4A K2A 91.03(19) . 1_554 ? K3A N4A K2A 107.7(2) . 2_667 ? C4A N4A K1A 78.9(6) . 1_545 ? C4A N4A K2A 88.9(6) . 1_554 ? C4A N4A K2A 98.1(5) . 2_667 ? C4A N4A K3A 153.5(6) . . ? O1A K4A C2A 127.07(19) 2_776 2_676 ? N1A K4A O1A 66.2(2) 2_676 2_776 ? N1A K4A N2A 87.2(2) 2_676 2_676 ? N1A K4A C2A 67.5(2) 2_676 2_676 ? N1A K4A C2A 105.1(2) 2_676 1_554 ? N1A K4A N3A 160.6(2) 2_676 1_554 ? N1A K4A C3A 155.5(2) 2_676 1_554 ? N2A K4A O1A 123.1(2) 1_554 2_776 ? N2A K4A O1A 144.3(2) 2_676 2_776 ? N2A K4A N1A 84.0(2) 1_554 2_676 ? N2A K4A N2A 74.1(2) 1_554 2_676 ? N2A K4A C2A 21.09(17) 1_554 1_554 ? N2A K4A C2A 19.81(16) 2_676 2_676 ? N2A K4A C2A 74.9(2) 1_554 2_676 ? N2A K4A C2A 77.2(2) 2_676 1_554 ? N2A K4A N3A 73.59(19) 2_676 1_554 ? N2A K4A N3A 92.94(19) 1_554 1_554 ? N2A K4A C3A 73.7(2) 1_554 1_554 ? N2A K4A C3A 77.25(18) 2_676 1_554 ? C2A K4A O1A 131.0(2) 1_554 2_776 ? C2A K4A C2A 84.9(2) 1_554 2_676 ? C2A K4A C3A 53.4(2) 1_554 1_554 ? N3A K4A O1A 129.6(2) 1_554 2_776 ? N3A K4A C2A 73.7(2) 1_554 1_554 ? N3A K4A C2A 93.24(19) 1_554 2_676 ? N3A K4A C3A 21.2(2) 1_554 1_554 ? C3A K4A O1A 135.1(2) 1_554 2_776 ? C3A K4A C2A 96.49(18) 1_554 2_676 ? N5A K4A O1A 74.5(2) . 2_776 ? N5A K4A N1A 84.4(2) . 2_676 ? N5A K4A N2A 79.7(2) . 2_676 ? N5A K4A N2A 151.8(2) . 1_554 ? N5A K4A C2A 77.0(2) . 2_676 ? N5A K4A C2A 154.5(2) . 1_554 ? N5A K4A N3A 89.5(2) . 1_554 ? N5A K4A C3A 110.7(2) . 1_554 ? N5A K4A N6A 74.7(3) . 2_766 ? N5A K4A O3A 128.8(6) . 2_776 ? N5A K4A O2A 131.3(4) . 2_776 ? N6A K4A O1A 59.1(2) 2_766 2_776 ? N6A K4A N1A 124.8(3) 2_766 2_676 ? N6A K4A N2A 135.7(2) 2_766 2_676 ? N6A K4A N2A 132.3(3) 2_766 1_554 ? N6A K4A C2A 115.6(3) 2_766 1_554 ? N6A K4A C2A 147.3(2) 2_766 2_676 ? N6A K4A N3A 70.6(3) 2_766 1_554 ? N6A K4A C3A 78.8(3) 2_766 1_554 ? O3A K4A O1A 54.4(6) 2_776 2_776 ? O3A K4A N1A 72.9(5) 2_776 2_676 ? O3A K4A N2A 141.5(4) 2_776 2_676 ? O3A K4A N2A 71.3(5) 2_776 1_554 ? O3A K4A C2A 76.7(6) 2_776 1_554 ? O3A K4A C2A 129.7(4) 2_776 2_676 ? O3A K4A N3A 124.3(5) 2_776 1_554 ? O3A K4A C3A 108.2(6) 2_776 1_554 ? O3A K4A N6A 81.6(4) 2_776 2_766 ? O3A K4A O2A 37.9(5) 2_776 2_776 ? O2A K4A O1A 71.0(3) 2_776 2_776 ? O2A K4A N1A 110.7(3) 2_776 2_676 ? O2A K4A N2A 143.8(3) 2_776 2_676 ? O2A K4A N2A 76.8(3) 2_776 1_554 ? O2A K4A C2A 68.0(3) 2_776 1_554 ? O2A K4A C2A 151.7(3) 2_776 2_676 ? O2A K4A N3A 87.0(3) 2_776 1_554 ? O2A K4A C3A 74.3(3) 2_776 1_554 ? O2A K4A N6A 58.4(4) 2_776 2_766 ? Mo1A C5A K2A 107.5(3) . 1_554 ? Mo1A C5A K3A 100.5(3) . 1_565 ? Mo1A C5A K3A 118.6(3) . 2_666 ? K2A C5A K3A 89.21(19) 1_554 2_666 ? K3A C5A K2A 143.7(3) 1_565 1_554 ? K3A C5A K3A 97.4(2) 1_565 2_666 ? N5A C5A Mo1A 179.4(7) . . ? N5A C5A K2A 72.0(4) . 1_554 ? N5A C5A K3A 80.0(5) . 1_565 ? N5A C5A K3A 61.6(5) . 2_666 ? K2A N5A K3A 152.8(3) 1_554 1_565 ? K3A N5A K2A 99.5(2) 2_666 1_554 ? K3A N5A K3A 105.4(2) 2_666 1_565 ? K4A N5A K2A 85.30(18) . 1_554 ? K4A N5A K3A 96.9(2) . 1_565 ? K4A N5A K3A 108.5(3) . 2_666 ? C5A N5A K2A 87.0(5) . 1_554 ? C5A N5A K3A 98.5(6) . 2_666 ? C5A N5A K3A 78.7(4) . 1_565 ? C5A N5A K4A 152.8(7) . . ? Mo1A C6A K1A 94.4(3) . 1_545 ? Mo1A C6A K2A 124.2(4) . 2_767 ? K2A C6A K1A 141.3(4) 2_767 1_545 ? N6A C6A Mo1A 175.4(9) . . ? N6A C6A K1A 81.1(7) . 1_545 ? N6A C6A K2A 60.3(6) . 2_767 ? K2A N6A K1A 176.8(4) 2_767 1_545 ? K2A N6A K4A 86.2(2) 2_767 2_766 ? K4A N6A K1A 95.5(3) 2_766 1_545 ? C6A N6A K1A 79.1(6) . 1_545 ? C6A N6A K2A 99.1(7) . 2_767 ? C6A N6A K4A 174.2(8) . 2_766 ? Mo1A C7A K2A 118.6(4) . 2_767 ? Mo1A C7A K3A 98.2(3) . 1_565 ? K3A C7A K2A 143.1(3) 1_565 2_767 ? N7A C7A Mo1A 174.5(10) . . ? N7A C7A K2A 65.7(7) . 2_767 ? N7A C7A K3A 77.4(7) . 1_565 ? K4A O3A K1A 85.3(5) 2_776 2_777 ? K4A O3A K1A 109.2(6) 2_776 . ? O3A O3A K1A 54(2) 2_777 2_777 ? O3A O3A K1A 108(2) 2_777 . ? O3A O3A K4A 129(3) 2_777 2_776 ? K2A N7A K3A 175.6(4) 2_767 1_565 ? K3A N7A K2A 86.0(2) 2_766 2_767 ? K3A N7A K3A 98.3(3) 2_766 1_565 ? C7A N7A K2A 94.3(8) . 2_767 ? C7A N7A K3A 81.5(7) . 1_565 ? C7A N7A K3A 176.3(10) . 2_766 ? 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 92.3(3) 2_677 . . 2_667 ? K1A N1A C1A K3A 176.4(3) 2_677 . . 2_666 ? K1A N1A C1A K4A -89.4(3) 2_677 . . 2_676 ? K1A N2A C2A K3A -62.4(16) . . . 1_565 ? K1A N2A C2A K4A -158.7(17) . . . 2_676 ? K1A N2A C2A K4A 95.6(16) . . . 1_556 ? K1A N3A C3A K1A -103.0(2) 2_677 . . 1_545 ? K1A N3A C3A K1A 103.0(2) 1_545 . . 2_677 ? K1A N3A C3A K4A -156.0(2) 1_545 . . 1_556 ? K1A N3A C3A K4A 101.0(2) 2_677 . . 1_556 ? K1A C4A N4A K2A -158.8(2) 1_545 . . 1_554 ? K1A C4A N4A K2A 98.0(2) 1_545 . . 2_667 ? K1A C4A N4A K3A -68.6(14) 1_545 . . . ? K1A C6A N6A K2A 177.3(4) 1_545 . . 2_767 ? K2A N1A C1A K1A -92.3(3) 2_667 . . 2_677 ? K2A N1A C1A K3A 84.1(2) 2_667 . . 2_666 ? K2A N1A C1A K4A 178.3(4) 2_667 . . 2_676 ? K2A N3A C3A K1A 86.3(12) . . . 1_545 ? K2A N3A C3A K1A -170.8(13) . . . 2_677 ? K2A N3A C3A K4A -69.7(12) . . . 1_556 ? K2A C4A N4A K1A 158.8(2) 1_554 . . 1_545 ? K2A C4A N4A K1A -98.0(2) 2_667 . . 1_545 ? K2A C4A N4A K2A 103.3(3) 2_667 . . 1_554 ? K2A C4A N4A K2A -103.3(3) 1_554 . . 2_667 ? K2A C4A N4A K3A 90.2(14) 1_554 . . . ? K2A C4A N4A K3A -166.6(16) 2_667 . . . ? K2A C5A N5A K3A 99.2(2) 1_554 . . 2_666 ? K2A C5A N5A K3A -156.7(2) 1_554 . . 1_565 ? K2A C5A N5A K4A -73.7(11) 1_554 . . . ? K2A C6A N6A K1A -177.3(4) 2_767 . . 1_545 ? K2A C7A N7A K3A -178.5(4) 2_767 . . 1_565 ? K3A N1A C1A K1A -176.4(3) 2_666 . . 2_677 ? K3A N1A C1A K2A -84.1(2) 2_666 . . 2_667 ? K3A N1A C1A K4A 94.1(3) 2_666 . . 2_676 ? K3A N2A C2A K4A -96.3(2) 1_565 . . 2_676 ? K3A N2A C2A K4A 158.0(2) 1_565 . . 1_556 ? K3A C5A N5A K2A -99.2(2) 2_666 . . 1_554 ? K3A C5A N5A K2A 156.7(2) 1_565 . . 1_554 ? K3A C5A N5A K3A -104.1(2) 1_565 . . 2_666 ? K3A C5A N5A K3A 104.1(2) 2_666 . . 1_565 ? K3A C5A N5A K4A 83.1(11) 1_565 . . . ? K3A C5A N5A K4A -172.8(13) 2_666 . . . ? K3A C7A N7A K2A 178.5(4) 1_565 . . 2_767 ? K4A N1A C1A K1A 89.4(3) 2_676 . . 2_677 ? K4A N1A C1A K2A -178.3(4) 2_676 . . 2_667 ? K4A N1A C1A K3A -94.1(3) 2_676 . . 2_666 ? K4A N2A C2A K3A 96.3(2) 2_676 . . 1_565 ? K4A N2A C2A K3A -158.0(2) 1_556 . . 1_565 ? K4A N2A C2A K4A -105.8(2) 2_676 . . 1_556 ? K4A N2A C2A K4A 105.8(2) 1_556 . . 2_676 ? K4A N3A C3A K1A 156.0(2) 1_556 . . 1_545 ? K4A N3A C3A K1A -101.0(2) 1_556 . . 2_677 ? _shelx_res_file ; TITL shelxt_a.res in P-1 8_cr2_200k_a.res created by SHELXL-2018/3 at 20:52:52 on 24-Feb-2022 REM Old TITL shelxt in P -1 REM SHELXT solution in P-1 REM R1 0.160, Rweak 0.005, Alpha 0.078, Orientation as input REM Formula found by SHELXT: Mo K4 C9 N O7 CELL 0.6889 8.9697 9.3535 9.7124 87.317 82.254 70.731 ZERR 2 0.0007 0.0006 0.0008 0.007 0.007 0.006 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 SIMU 0.0015 0.005 2 Mo1A ISOR 0.005 0.01 C5A 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 SHEL 99999 0.75 REM REM REM WGHT 0.093400 3.985900 FVAR 0.36840 0.54447 PART 1 MO1A 3 0.717907 0.685997 0.725277 11.00000 0.03444 0.01163 = 0.00937 0.00049 -0.00530 -0.00895 PART 2 K1A 2 0.720396 1.281549 0.918279 11.00000 0.02308 0.01199 = 0.01383 0.00265 -0.00382 -0.00786 PART 0 O1A 5 0.993093 1.110310 0.711909 11.00000 0.03705 0.04079 = 0.11599 0.00558 0.00479 -0.00949 N1A 4 0.321161 0.811714 0.772794 11.00000 0.05633 0.03022 = 0.01420 0.00234 -0.00986 -0.02741 C1A 1 0.458610 0.767195 0.755615 11.00000 0.04486 0.01505 = 0.01324 0.00123 -0.00655 -0.01759 N2A 4 0.644292 1.026056 0.856309 11.00000 0.02730 0.01193 = 0.01120 0.00542 -0.00512 -0.00799 K2A 2 0.708442 0.487787 1.325447 11.00000 0.02304 0.01396 = 0.01129 0.00257 -0.00357 -0.00803 C2A 1 0.667979 0.907851 0.810474 11.00000 0.02314 0.01799 = 0.00523 0.00158 -0.00168 -0.01376 N3A 4 0.636295 0.593617 1.056978 11.00000 0.04164 0.01548 = 0.00968 0.00101 -0.00555 -0.01235 K3A 2 0.723364 0.086274 0.531446 11.00000 0.03384 0.01196 = 0.01527 0.00310 -0.00280 -0.00918 C3A 1 0.665675 0.625619 0.941486 11.00000 0.02065 0.00625 = 0.01521 -0.00285 -0.00957 -0.00094 C4A 1 0.669503 0.491174 0.655674 11.00000 0.02027 0.01057 = 0.00790 0.00221 -0.00138 -0.00133 N4A 4 0.641252 0.389336 0.617310 11.00000 0.03326 0.01448 = 0.00443 0.00422 -0.00633 -0.00695 K4A 2 0.718654 0.871649 0.132158 11.00000 0.03699 0.01534 = 0.01188 0.00258 -0.00278 -0.00925 C5A 1 0.662771 0.774181 0.522953 11.00000 0.02354 0.00895 = 0.01968 -0.00431 -0.00388 -0.00824 N5A 4 0.633364 0.820801 0.412784 11.00000 0.04361 0.01915 = 0.00815 -0.00040 -0.00191 -0.01586 C6A 1 0.924262 0.508343 0.766168 11.00000 0.02837 0.03491 = 0.04002 0.00903 -0.00967 -0.01188 N6A 4 1.032333 0.405148 0.794756 11.00000 0.01533 0.05788 = 0.06969 0.00929 -0.00338 -0.00265 C7A 1 0.917199 0.752013 0.638941 11.00000 0.02463 0.03690 = 0.04344 0.01443 -0.00436 -0.00655 O3A 5 1.009333 1.054089 0.995968 -21.00000 0.02413 0.07267 = 0.10874 0.04211 -0.00245 -0.01682 O2A 5 0.986981 1.250276 1.046790 21.00000 0.03156 0.04054 = 0.04024 -0.00012 -0.01136 -0.00700 N7A 4 1.019817 0.800212 0.595397 11.00000 0.01860 0.05882 = 0.09591 0.01740 -0.00688 -0.00809 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.2241, GooF = S = 1.071, Restrained GooF = 1.071 for all data REM R1 = 0.0796 for 2237 Fo > 4sig(Fo) and 0.1170 for all 3655 data REM 200 parameters refined using 12 restraints END WGHT 0.0932 3.9848 REM Highest difference peak 6.744, deepest hole -1.040, 1-sigma level 0.260 Q1 1 0.6224 0.7093 0.7430 11.00000 0.05 6.74 Q2 1 0.6456 0.1014 0.5557 11.00000 0.05 2.10 Q3 1 0.7174 1.3167 0.9588 11.00000 0.05 1.85 Q4 1 0.6457 1.3001 0.9219 11.00000 0.05 1.75 Q5 1 0.7210 0.0586 0.4861 11.00000 0.05 1.71 Q6 1 0.6458 0.8954 0.1535 11.00000 0.05 1.71 Q7 1 0.6242 0.5198 1.3399 11.00000 0.05 1.44 Q8 1 0.7691 0.0642 0.5627 11.00000 0.05 1.17 Q9 1 0.7239 0.4976 1.3620 11.00000 0.05 1.07 Q10 1 0.6376 0.9757 0.8326 11.00000 0.05 0.86 Q11 1 1.0534 1.0867 1.1981 11.00000 0.05 0.86 Q12 1 0.6768 0.6014 1.0505 11.00000 0.05 0.79 Q13 1 1.0039 1.1076 0.7431 11.00000 0.05 0.78 Q14 1 0.6180 0.4687 0.6232 11.00000 0.05 0.77 Q15 1 0.8468 0.6841 0.7033 11.00000 0.05 0.73 Q16 1 1.0190 1.3397 0.9615 11.00000 0.05 0.66 Q17 1 1.0111 1.0586 0.6567 11.00000 0.05 0.65 Q18 1 0.9987 1.3237 1.1508 11.00000 0.05 0.64 Q19 1 0.6179 0.7777 0.4956 11.00000 0.05 0.63 Q20 1 0.8035 0.7725 0.3847 11.00000 0.05 0.61 Q21 1 0.5844 0.6172 0.9888 11.00000 0.05 0.61 Q22 1 0.9966 0.9960 0.7374 11.00000 0.05 0.59 Q23 1 0.2293 0.8531 0.7974 11.00000 0.05 0.58 Q24 1 0.7219 0.9136 0.7996 11.00000 0.05 0.55 Q25 1 1.0040 0.9827 0.5943 11.00000 0.05 0.54 Q26 1 1.0037 1.1613 0.5836 11.00000 0.05 0.52 Q27 1 0.5680 1.0653 0.8723 11.00000 0.05 0.52 Q28 1 0.6149 0.8447 0.3469 11.00000 0.05 0.52 Q29 1 1.0466 1.2247 0.8864 11.00000 0.05 0.51 Q30 1 0.9187 1.1397 0.7370 11.00000 0.05 0.51 Q31 1 0.6649 1.1551 0.8977 11.00000 0.05 0.50 Q32 1 0.9983 0.5077 0.5523 11.00000 0.05 0.49 Q33 1 1.0511 0.8663 0.5196 11.00000 0.05 0.48 Q34 1 0.9779 1.2890 1.0706 11.00000 0.05 0.47 Q35 1 0.9768 1.0956 1.1181 11.00000 0.05 0.46 Q36 1 0.9274 0.3380 0.8797 11.00000 0.05 0.46 Q37 1 1.0252 1.1764 0.7316 11.00000 0.05 0.46 Q38 1 0.9995 1.1932 0.6498 11.00000 0.05 0.45 Q39 1 1.0033 0.5723 0.5425 11.00000 0.05 0.45 Q40 1 0.9631 1.3628 1.0590 11.00000 0.05 0.45 Q41 1 0.9422 1.2478 0.8533 11.00000 0.05 0.44 Q42 1 1.0063 1.1817 0.9800 11.00000 0.05 0.43 Q43 1 1.0898 1.1457 0.6568 11.00000 0.05 0.43 Q44 1 0.5841 0.8716 0.4377 11.00000 0.05 0.43 Q45 1 0.8148 0.8169 0.0999 11.00000 0.05 0.42 Q46 1 0.9112 0.3648 0.5783 11.00000 0.05 0.42 Q47 1 0.8161 0.8160 0.2176 11.00000 0.05 0.42 Q48 1 0.8222 0.3411 0.6760 11.00000 0.05 0.42 Q49 1 0.9471 0.9716 0.5039 11.00000 0.05 0.42 Q50 1 0.9933 1.2021 1.1467 11.00000 0.05 0.42 Q51 1 0.9940 1.0928 0.8782 11.00000 0.05 0.41 Q52 1 0.7764 0.7197 0.4718 11.00000 0.05 0.41 Q53 1 1.0217 0.9247 0.5855 11.00000 0.05 0.41 Q54 1 1.0386 1.3832 1.1145 11.00000 0.05 0.41 Q55 1 1.0022 0.7124 0.6276 11.00000 0.05 0.40 ; _shelx_res_checksum 11499 _shelx_hkl_file ; 12 6 -1 24.94 18.83 12 5 -1 19.77 20.09 12 4 -1 -5.91 19.26 12 3 -1 9.77 19.71 12 2 -1 4.30 20.71 -11 -9 1 11.13 25.26 -11 -8 1 20.16 20.46 -11 -8 1 12.99 7.69 -11 -8 1 7.01 24.48 11 8 -1 4.71 16.16 11 8 -1 -4.21 17.02 -11 -8 2 3.54 7.20 -11 -8 2 8.39 25.34 11 8 -2 6.75 15.38 -11 -7 1 182.37 31.92 -11 -7 1 206.63 22.88 -11 -7 1 113.73 32.77 11 7 -1 218.04 30.54 11 7 -1 101.64 26.77 -11 -7 2 7.90 21.62 -11 -7 2 17.96 7.56 -11 -7 2 5.54 26.17 11 7 -2 5.13 16.37 11 7 -2 8.23 15.18 11 7 -3 19.67 17.58 -11 -6 1 3.97 6.75 -11 -6 1 9.48 24.69 11 6 -1 7.56 4.38 11 6 -1 -6.52 18.46 11 6 -1 7.85 15.05 -11 -6 2 1.64 19.93 -11 -6 2 -1.89 24.59 11 6 -2 0.00 17.33 11 6 -2 -0.23 14.56 -11 -6 3 20.86 21.04 -11 -6 3 11.52 23.98 11 6 -3 16.83 17.97 -11 -5 1 0.50 7.50 -11 -5 1 3.84 6.37 -11 -5 1 13.05 23.99 11 5 -1 5.39 4.42 11 5 -1 1.90 18.41 11 5 -1 6.38 14.42 -11 -5 2 18.15 23.68 11 5 -2 6.65 4.28 11 5 -2 5.13 17.69 11 5 -2 26.63 14.18 -11 -5 3 -8.86 20.74 -11 -5 3 -10.13 21.63 11 5 -3 1.36 17.55 11 5 -3 0.00 12.58 -11 -5 4 28.64 21.38 -11 -5 4 14.53 18.58 -11 -4 1 11.02 24.13 11 4 -1 43.66 7.04 11 4 -1 35.81 19.96 11 4 -1 21.95 15.34 -11 -4 2 8.75 21.73 11 4 -2 18.09 4.85 11 4 -2 11.03 18.40 11 4 -2 8.16 13.37 -11 -4 3 20.98 19.46 11 4 -3 32.94 5.65 11 4 -3 29.75 19.83 11 4 -3 24.14 13.41 -11 -4 4 4.66 17.31 11 4 -4 -2.32 18.66 11 4 -4 -13.04 12.58 -11 -4 5 31.13 17.47 -11 -3 1 10.94 22.31 11 3 -1 1.53 4.71 11 3 -1 2.22 19.30 11 3 -1 -4.70 13.55 -11 -3 2 34.97 21.99 11 3 -2 46.53 7.26 11 3 -2 44.97 20.08 11 3 -2 18.58 14.05 -11 -3 3 3.19 17.62 11 3 -3 8.11 4.17 11 3 -3 -0.90 17.75 11 3 -3 0.70 12.27 -11 -3 4 43.22 18.09 11 3 -4 68.58 22.53 11 3 -4 50.34 14.31 -11 -2 1 143.79 34.28 11 2 -1 213.88 22.76 11 2 -1 224.10 24.33 11 2 -1 166.86 32.85 11 2 -1 122.61 26.84 -11 -2 2 18.26 18.72 11 2 -2 9.16 4.80 11 2 -2 9.75 19.10 11 2 -2 10.18 12.76 -11 -2 3 4.23 17.41 11 2 -3 22.38 5.25 11 2 -3 5.05 19.50 11 2 -3 10.01 12.91 -11 -1 1 5.37 21.93 11 1 -1 18.37 5.71 11 1 -1 15.57 7.94 11 1 -1 30.10 20.23 11 1 -1 7.79 11.85 -11 -1 2 6.00 19.96 11 1 -2 -1.72 7.21 11 1 -2 4.46 18.18 11 1 -2 4.15 11.37 -11 -1 3 97.44 23.09 11 1 -3 120.36 15.72 11 1 -3 109.48 26.36 -11 0 1 -2.77 21.38 11 0 -1 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-4 0.57 4.85 6 -6 -4 0.00 4.90 6 -6 -4 -0.91 13.49 -6 6 5 34.53 12.23 -6 6 5 27.19 14.47 6 -6 -5 52.64 8.20 -6 6 6 5.14 11.15 6 -6 -6 0.02 15.09 -6 7 1 -23.21 30.50 -6 7 1 9.98 13.01 6 -7 -1 1.62 6.16 6 -7 -1 5.50 13.78 6 -7 -1 -5.65 16.57 -6 7 2 41.36 32.14 -6 7 2 38.35 15.15 6 -7 -2 46.27 7.43 6 -7 -2 43.39 8.43 6 -7 -2 26.40 16.66 -6 7 3 0.08 30.38 -6 7 3 -2.16 13.20 6 -7 -3 1.69 4.72 6 -7 -3 0.00 5.51 6 -7 -3 -1.84 13.69 -6 7 4 96.05 18.48 -6 7 4 59.44 32.65 -6 7 4 92.15 20.21 6 -7 -4 120.70 15.31 6 -7 -4 120.47 22.03 -6 7 5 33.74 13.42 -6 8 1 121.42 40.61 -6 8 1 160.10 26.39 6 -8 -1 189.69 27.64 6 -8 -1 211.00 30.16 -6 8 2 7.79 29.18 -6 8 2 10.69 13.04 6 -8 -2 9.10 5.90 6 -8 -2 16.17 16.30 -6 8 3 -15.72 32.35 -5 -12 1 323.98 37.14 5 12 -1 291.29 37.76 -5 -12 2 24.05 9.94 5 12 -2 19.43 12.02 5 12 -3 -1.39 11.67 -5 -11 1 14.98 8.65 5 11 -1 10.63 10.69 -5 -11 2 21.55 8.83 5 11 -2 20.14 11.03 -5 -11 3 418.64 46.69 5 11 -3 385.87 48.44 -5 -11 4 17.19 9.58 5 11 -4 25.51 12.45 -5 -11 5 78.04 13.16 5 11 -5 65.35 15.48 -5 -10 1 -0.04 7.52 5 10 -1 1.42 10.26 -5 -10 2 77.17 13.16 5 10 -2 74.25 15.37 -5 -10 3 -1.21 8.06 5 10 -3 -4.57 10.83 -5 -10 4 40.07 10.04 5 10 -4 32.05 12.73 -5 -10 5 104.00 18.52 -5 -10 5 74.72 12.93 5 10 -5 51.76 15.12 -5 -10 6 2.21 17.48 5 10 -6 2.89 11.73 -5 -10 7 36.88 22.08 5 10 -7 18.75 12.49 -5 -9 1 100.31 15.35 5 9 -1 96.82 17.74 -5 -9 2 60.97 11.65 5 9 -2 71.73 15.59 -5 -9 3 3.67 8.06 5 9 -3 2.31 11.65 -5 -9 4 52.00 10.92 5 9 -4 40.21 13.99 -5 -9 5 -4.97 13.99 -5 -9 5 1.65 7.63 5 9 -5 2.77 12.12 -5 -9 6 30.67 21.53 5 9 -6 39.08 13.87 -5 -9 7 150.78 29.43 5 9 -7 142.18 23.55 -5 -9 8 36.61 21.54 5 9 -8 39.64 14.85 5 8 -1 -0.83 13.46 -5 -8 2 3.46 7.39 -5 -8 3 60.96 10.72 5 8 -3 43.24 14.79 -5 -8 4 279.42 32.38 5 8 -4 263.96 35.65 -5 -8 5 108.42 21.19 -5 -8 5 78.46 12.83 5 8 -5 76.47 17.13 -5 -8 6 33.39 19.45 5 8 -6 53.83 15.45 -5 -8 7 15.42 21.16 5 8 -7 4.61 13.35 -5 -8 8 25.34 21.13 5 8 -8 15.63 13.87 -5 -8 9 297.31 43.17 -5 -7 1 456.76 54.82 5 7 -1 518.54 58.22 5 7 -1 563.70 59.09 -5 -7 2 11.04 7.28 5 7 -2 15.49 12.14 5 7 -2 2.66 10.93 -5 -7 3 72.33 11.67 5 7 -3 67.23 16.35 -5 -7 4 16.93 7.22 -5 -7 5 40.36 19.30 -5 -7 5 31.17 8.40 5 7 -5 34.35 14.53 -5 -7 6 598.74 77.16 5 7 -6 657.10 73.80 -5 -7 7 23.39 20.33 5 7 -7 28.18 14.15 -5 -7 8 47.36 23.04 5 7 -8 78.50 17.89 -5 -7 9 2.91 19.45 -5 -6 1 17.03 7.15 -5 -6 1 29.34 17.63 5 6 -1 28.81 4.36 5 6 -1 18.44 12.65 5 6 -1 22.55 12.65 -5 -6 2 2.84 6.16 5 6 -2 -0.78 11.92 5 6 -2 3.15 9.90 -5 -6 3 1353.95 144.73 5 6 -3 1332.97 149.23 -5 -6 4 3.66 6.55 5 6 -4 2.24 12.56 -5 -6 5 113.72 24.52 -5 -6 6 18.18 19.33 5 6 -6 5.73 13.59 -5 -6 7 20.33 19.48 5 6 -7 13.57 14.75 -5 -6 8 243.38 36.48 5 6 -8 226.28 33.18 -5 -6 9 9.46 21.65 -5 -6 10 29.47 22.32 -5 -5 1 79.35 10.39 -5 -5 1 81.05 11.49 -5 -5 1 63.78 17.07 5 5 -1 82.07 9.29 5 5 -1 40.11 15.62 5 5 -1 58.82 13.94 -5 -5 2 57.15 8.48 -5 -5 2 82.84 13.02 5 5 -2 36.02 4.68 5 5 -2 30.07 14.09 5 5 -2 26.84 11.21 -5 -5 3 5.06 11.45 -5 -5 3 2.11 5.79 5 5 -3 0.94 12.58 5 5 -3 3.32 11.36 -5 -5 4 45.46 17.53 -5 -5 4 49.17 8.44 5 5 -4 16.86 15.26 5 5 -5 269.75 36.28 -5 -5 6 2.89 18.09 -5 -5 7 39.11 20.58 5 5 -7 25.39 15.83 -5 -5 8 -0.70 19.09 5 5 -8 2.53 13.87 -5 -5 9 48.53 22.38 5 5 -9 70.45 14.12 -5 -5 10 4.37 20.19 5 5 -10 0.06 10.62 5 5 -11 -0.23 10.28 -5 -4 1 -0.70 4.07 -5 -4 1 -0.59 5.21 -5 -4 1 13.77 11.13 5 4 -1 10.98 3.35 5 4 -1 -3.91 12.25 5 4 -1 -4.12 9.35 -5 -4 2 613.53 68.81 -5 -4 2 642.51 70.09 5 4 -2 563.29 67.34 5 4 -2 697.27 68.10 5 4 -2 688.11 73.72 5 4 -2 678.85 71.68 -5 -4 3 8.86 13.37 -5 -4 3 7.10 5.49 5 4 -3 13.13 14.34 5 4 -3 15.28 10.94 -5 -4 4 62.89 19.27 -5 -4 4 53.08 8.58 5 4 -4 43.69 16.63 5 4 -4 40.00 12.07 5 4 -5 -2.69 15.17 -5 -4 6 159.09 26.49 5 4 -6 115.03 23.54 -5 -4 7 2.56 19.09 5 4 -7 -0.95 8.90 -5 -4 8 108.61 24.25 5 4 -8 55.35 18.69 5 4 -8 43.17 13.30 -5 -4 9 -1.71 19.75 5 4 -9 -0.74 11.24 -5 -4 10 14.10 22.02 5 4 -10 11.16 12.19 5 4 -11 -2.89 12.53 -5 -3 1 24.52 5.35 -5 -3 1 16.63 5.81 -5 -3 1 12.48 10.11 5 3 -1 32.61 5.02 5 3 -1 28.05 5.66 5 3 -1 12.91 13.88 5 3 -1 8.72 11.18 -5 -3 2 4.00 12.80 -5 -3 2 2.85 4.20 -5 -3 2 0.76 4.63 -5 -3 2 8.01 8.49 5 3 -2 9.69 2.96 5 3 -2 5.02 3.55 5 3 -2 4.88 13.18 5 3 -2 28.03 11.21 -5 -3 3 102.64 19.36 -5 -3 3 75.96 9.89 -5 -3 3 58.03 11.20 5 3 -3 62.10 7.71 5 3 -3 77.10 8.83 5 3 -3 50.45 16.87 5 3 -3 67.72 13.33 -5 -3 4 -0.44 17.23 -5 -3 4 3.88 4.64 5 3 -4 3.34 14.70 5 3 -4 0.00 8.58 -5 -3 5 22.97 16.95 5 3 -5 8.18 14.99 5 3 -5 10.98 8.32 5 3 -6 -0.56 14.62 5 3 -6 1.61 9.85 -5 -3 7 55.10 19.92 5 3 -7 26.11 12.53 -5 -3 8 -7.44 18.74 5 3 -8 0.13 16.84 5 3 -8 7.40 13.28 -5 -3 9 334.37 47.16 5 3 -9 324.09 42.67 -5 -3 10 75.36 25.45 5 3 -10 44.82 16.32 5 3 -11 5.17 13.45 -5 -2 1 0.09 12.85 -5 -2 1 27.10 5.41 -5 -2 1 22.16 5.72 -5 -2 1 11.28 9.84 -5 -2 1 12.65 17.71 5 2 -1 26.06 4.77 5 2 -1 25.12 6.40 5 2 -1 23.24 13.62 5 2 -1 14.97 11.74 -5 -2 2 82.86 19.18 -5 -2 2 89.08 12.30 -5 -2 2 92.62 12.57 -5 -2 2 90.68 14.87 5 2 -2 111.50 11.74 5 2 -2 103.39 12.49 5 2 -2 92.51 19.66 5 2 -2 104.21 16.81 -5 -2 3 4.60 15.32 -5 -2 3 -0.55 4.59 -5 -2 3 1.29 3.94 -5 -2 3 23.04 7.82 5 2 -3 -0.75 2.50 5 2 -3 0.80 3.69 5 2 -3 0.15 13.59 5 2 -3 23.70 9.52 -5 -2 4 83.54 19.45 -5 -2 4 49.32 7.46 -5 -2 4 45.02 9.92 5 2 -4 39.02 17.17 5 2 -4 48.98 10.80 -5 -2 5 4.81 16.03 5 2 -5 6.71 15.21 5 2 -5 10.20 9.07 5 2 -5 20.66 9.13 5 2 -6 439.60 52.98 5 2 -6 395.94 51.17 -5 -2 7 88.62 21.22 5 2 -7 40.46 17.69 5 2 -7 26.93 13.84 -5 -2 8 58.54 22.36 5 2 -8 35.42 16.35 -5 -2 9 11.41 20.20 5 2 -9 0.01 14.90 -5 -2 10 17.86 23.90 5 2 -10 1.41 15.07 5 2 -11 246.41 35.88 -5 -1 1 234.30 28.86 -5 -1 1 214.90 25.44 -5 -1 1 181.85 23.92 -5 -1 1 203.34 25.81 -5 -1 1 179.73 33.40 5 1 -1 217.83 22.88 5 1 -1 192.49 23.53 5 1 -1 208.90 28.78 5 1 -1 203.16 26.96 -5 -1 2 38.06 14.28 -5 -1 2 32.51 6.53 -5 -1 2 14.52 5.09 -5 -1 2 17.77 8.77 -5 -1 2 87.13 19.32 5 1 -2 33.71 4.90 5 1 -2 30.28 6.09 5 1 -2 9.66 14.23 5 1 -2 6.77 9.69 -5 -1 3 1308.73 142.97 -5 -1 3 1321.90 140.29 5 1 -3 1221.43 138.54 5 1 -3 1334.96 139.53 5 1 -3 1256.47 143.18 5 1 -3 1369.75 141.31 -5 -1 4 28.97 16.11 -5 -1 4 3.98 7.53 5 1 -4 22.83 3.82 5 1 -4 23.74 5.20 5 1 -4 7.98 15.43 5 1 -4 7.96 7.58 5 1 -4 -2.50 8.90 -5 -1 5 63.19 19.43 -5 -1 5 69.70 10.97 5 1 -5 43.90 6.47 5 1 -5 64.23 18.55 5 1 -5 53.88 12.28 5 1 -5 65.64 11.77 5 1 -6 10.08 16.33 5 1 -6 7.83 12.87 5 1 -6 0.87 8.74 -5 -1 7 0.00 18.11 5 1 -7 2.64 16.96 5 1 -7 0.82 13.24 -5 -1 8 538.01 65.82 5 1 -8 501.72 63.38 -5 -1 9 14.63 21.66 5 1 -9 -8.64 15.83 -5 -1 10 54.93 23.16 5 1 -10 10.96 15.73 5 1 -11 0.96 17.10 -5 0 1 24.17 12.59 -5 0 1 -2.22 9.31 -5 0 1 0.60 20.03 5 0 -1 20.87 4.40 5 0 -1 21.92 6.60 5 0 -1 7.75 11.55 5 0 -1 2.98 9.10 -5 0 2 85.01 16.26 -5 0 2 54.48 11.13 5 0 -2 53.43 7.92 5 0 -2 59.00 8.89 5 0 -2 45.85 14.45 5 0 -2 58.27 11.37 -5 0 3 26.80 15.64 -5 0 3 14.06 8.44 5 0 -3 29.51 4.83 5 0 -3 29.32 5.84 5 0 -3 5.50 13.37 5 0 -3 14.17 9.97 -5 0 4 21.40 17.06 -5 0 4 4.74 8.26 5 0 -4 3.31 2.91 5 0 -4 3.30 4.16 5 0 -4 7.11 15.14 5 0 -4 3.12 8.31 5 0 -4 3.97 8.93 -5 0 5 953.10 109.00 -5 0 5 956.65 104.22 5 0 -5 829.55 103.48 5 0 -5 1003.18 108.30 5 0 -5 1043.13 110.96 5 0 -5 1059.88 109.87 -5 0 6 15.80 8.85 5 0 -6 19.27 4.01 5 0 -6 16.88 17.04 5 0 -6 11.23 13.34 5 0 -6 8.37 8.40 -5 0 7 36.99 23.16 -5 0 7 16.33 10.77 5 0 -7 40.13 15.13 -5 0 8 0.98 19.73 5 0 -8 4.81 18.37 5 0 -8 1.18 15.23 -5 0 9 -3.73 22.08 5 0 -9 13.37 16.21 -5 0 10 42.72 23.00 5 0 -10 23.41 16.83 5 0 -11 0.57 16.42 -5 1 1 26.16 13.61 -5 1 1 41.77 10.50 -5 1 1 -4.12 21.64 5 -1 -1 18.72 4.68 5 -1 -1 13.63 6.39 5 -1 -1 16.62 11.91 5 -1 -1 25.50 8.94 -5 1 2 2011.12 215.34 -5 1 2 1979.28 211.71 -5 1 2 1970.40 217.39 5 -1 -2 1895.59 210.12 5 -1 -2 1992.91 210.78 5 -1 -2 1873.71 221.61 5 -1 -2 2062.91 213.88 -5 1 3 2.29 15.53 -5 1 3 0.17 8.27 -5 1 3 0.00 16.51 5 -1 -3 17.48 4.23 5 -1 -3 9.12 5.29 5 -1 -3 11.35 12.11 5 -1 -3 -0.21 8.87 -5 1 4 28.23 19.26 -5 1 4 10.95 8.95 5 -1 -4 28.00 4.64 5 -1 -4 26.69 5.77 5 -1 -4 13.24 14.03 5 -1 -4 19.71 9.68 5 -1 -4 2.56 9.38 -5 1 5 -6.33 18.33 -5 1 5 -2.72 8.44 5 -1 -5 -1.47 3.81 5 -1 -5 -0.84 14.17 5 -1 -5 0.64 10.49 5 -1 -5 -3.21 8.54 -5 1 6 -0.91 20.49 -5 1 6 7.04 8.93 5 -1 -6 10.21 15.30 -5 1 7 124.82 26.38 -5 1 7 90.51 15.77 -5 1 7 111.44 18.33 5 -1 -7 119.15 22.47 -5 1 8 14.99 19.90 -5 1 8 12.01 12.49 5 -1 -8 23.20 18.96 5 -1 -8 12.92 17.07 -5 1 9 9.01 21.86 5 -1 -9 3.39 16.14 -5 1 10 9.57 21.18 5 -1 -10 6.24 17.53 -5 2 1 -0.13 12.36 -5 2 1 10.85 9.57 -5 2 1 4.82 20.96 5 -2 -1 1.56 3.87 5 -2 -1 1.94 6.15 5 -2 -1 0.24 10.27 5 -2 -1 0.00 8.75 -5 2 2 3.70 14.23 -5 2 2 -3.37 8.63 -5 2 2 12.52 19.06 5 -2 -2 3.30 3.84 5 -2 -2 4.70 5.81 5 -2 -2 0.00 8.80 -5 2 3 7.77 15.91 -5 2 3 6.47 8.75 -5 2 3 -0.78 19.47 5 -2 -3 0.81 3.71 5 -2 -3 4.24 4.95 5 -2 -3 -3.05 13.05 5 -2 -3 -0.18 9.38 -5 2 4 102.99 22.19 -5 2 4 87.14 14.97 5 -2 -4 99.72 11.93 5 -2 -4 96.43 12.71 5 -2 -4 91.41 19.00 5 -2 -4 111.17 16.47 5 -2 -4 70.25 15.51 -5 2 5 17.31 9.16 5 -2 -5 17.19 13.93 5 -2 -5 21.07 11.61 -5 2 6 13.61 19.48 -5 2 6 -5.35 10.84 5 -2 -6 4.29 4.30 -5 2 7 8.04 18.42 -5 2 7 1.44 9.37 -5 2 7 5.13 11.37 5 -2 -7 1.24 4.14 5 -2 -7 3.22 16.41 5 -2 -7 8.89 14.50 -5 2 8 24.00 19.92 -5 2 8 5.32 9.63 -5 2 8 -0.54 12.05 5 -2 -8 7.47 18.41 5 -2 -8 -2.02 16.68 -5 2 9 57.64 21.20 5 -2 -9 37.39 18.67 -5 2 10 32.61 19.65 5 -2 -10 4.92 17.10 -5 3 1 117.74 16.91 -5 3 1 100.80 27.38 5 -3 -1 105.01 12.95 5 -3 -1 108.07 14.21 5 -3 -1 112.25 19.53 5 -3 -1 79.64 16.59 -5 3 2 26.69 14.63 -5 3 2 18.94 10.35 -5 3 2 16.07 21.84 5 -3 -2 31.64 5.59 5 -3 -2 28.60 7.05 5 -3 -2 17.75 12.88 5 -3 -2 11.89 9.89 -5 3 3 26.09 15.87 -5 3 3 4.29 9.43 -5 3 3 14.24 21.61 5 -3 -3 21.95 4.78 5 -3 -3 12.86 11.58 -5 3 4 1.24 15.60 -5 3 4 14.00 20.00 5 -3 -4 5.44 4.76 5 -3 -4 8.21 8.48 -5 3 5 8.45 11.12 5 -3 -5 33.10 6.00 5 -3 -5 26.98 12.43 -5 3 6 152.93 25.92 -5 3 6 96.60 15.91 -5 3 6 101.94 18.90 5 -3 -6 103.62 13.04 5 -3 -6 81.15 20.48 -5 3 7 40.04 21.01 -5 3 7 30.51 10.95 -5 3 7 28.40 13.13 5 -3 -7 26.38 5.84 5 -3 -7 26.46 16.03 5 -3 -7 24.49 16.69 -5 3 8 9.51 18.77 -5 3 8 3.78 9.72 -5 3 8 5.54 12.31 5 -3 -8 1.98 4.37 5 -3 -8 -0.97 16.81 5 -3 -8 1.96 16.89 -5 3 9 40.68 19.82 -5 3 9 24.31 11.00 -5 3 9 24.10 13.41 5 -3 -9 40.76 18.77 5 -3 -10 11.05 16.83 -5 4 1 47.65 12.41 -5 4 1 30.82 25.06 5 -4 -1 69.91 8.46 5 -4 -1 49.27 9.51 5 -4 -1 49.00 15.21 5 -4 -1 28.42 10.61 -5 4 2 3.41 9.52 -5 4 2 6.24 23.25 5 -4 -2 2.36 4.32 5 -4 -2 -4.85 12.54 -5 4 3 179.74 26.59 -5 4 3 121.15 30.27 -5 4 3 140.59 22.44 5 -4 -3 152.47 18.57 -5 4 4 49.54 11.78 -5 4 4 37.83 22.61 -5 4 4 29.81 13.88 5 -4 -4 61.25 8.17 5 -4 -4 50.55 8.30 5 -4 -4 33.44 14.09 -5 4 5 3.29 16.73 -5 4 5 0.01 9.77 -5 4 5 -1.64 12.11 5 -4 -5 -0.15 4.65 -5 4 6 43.70 18.96 -5 4 6 12.89 10.26 -5 4 6 23.97 13.61 5 -4 -6 28.36 5.88 5 -4 -6 10.63 15.03 -5 4 7 17.09 19.23 -5 4 7 16.14 9.72 -5 4 7 1.01 12.36 5 -4 -7 6.51 4.80 5 -4 -7 14.09 15.38 5 -4 -7 8.61 15.50 -5 4 8 310.32 36.64 -5 4 8 205.44 27.91 -5 4 8 191.70 29.68 5 -4 -8 208.22 24.33 5 -4 -8 235.68 32.66 5 -4 -8 231.64 33.24 -5 4 9 49.28 22.08 -5 4 9 32.17 12.04 -5 4 9 42.37 14.47 5 -4 -9 24.39 17.53 5 -4 -10 15.51 18.98 -5 5 1 43.67 14.37 -5 5 1 79.15 15.17 5 -5 -1 94.83 11.00 5 -5 -1 78.26 11.91 -5 5 2 1.45 10.96 5 -5 -2 2.28 5.65 5 -5 -2 0.85 14.48 -5 5 3 45.19 12.70 -5 5 3 23.90 13.81 5 -5 -3 61.19 8.14 5 -5 -3 54.32 8.82 5 -5 -3 35.03 15.54 -5 5 4 43.45 18.54 -5 5 4 12.05 10.77 -5 5 4 12.95 13.04 5 -5 -4 40.57 6.64 5 -5 -4 31.24 6.78 5 -5 -4 13.98 13.66 -5 5 5 423.68 46.00 -5 5 5 270.59 37.54 -5 5 5 298.02 40.25 5 -5 -5 354.14 37.16 5 -5 -5 290.09 41.92 -5 5 6 21.54 18.99 -5 5 6 13.27 10.31 -5 5 6 15.30 13.41 5 -5 -6 27.61 6.05 -5 5 7 40.53 20.02 -5 5 7 26.51 10.94 -5 5 7 0.59 13.04 5 -5 -7 21.49 5.93 5 -5 -7 19.69 15.91 -5 5 8 43.26 21.44 -5 5 8 19.65 10.63 -5 5 8 25.24 14.09 5 -5 -8 27.71 6.16 5 -5 -8 25.46 16.63 -5 6 1 -10.47 24.84 -5 6 1 8.69 12.05 5 -6 -1 4.08 5.95 5 -6 -1 4.74 12.07 5 -6 -1 -11.29 15.81 -5 6 2 317.96 43.44 -5 6 2 344.15 52.61 -5 6 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274.78 33.31 0 3 -5 293.95 33.55 0 3 -5 306.28 38.49 0 3 -5 333.82 43.27 0 -3 6 17.59 11.59 0 -3 6 26.16 17.78 0 -3 6 32.54 8.15 0 3 -6 37.69 8.21 0 3 -6 25.58 18.10 0 3 -6 48.08 24.52 0 -3 7 54.81 16.43 0 -3 7 93.62 22.41 0 3 -7 54.43 22.21 0 3 -7 68.05 25.44 0 -3 8 6.38 14.77 0 -3 8 -0.02 21.27 0 3 -8 0.27 20.69 0 3 -9 1342.89 152.09 0 3 -10 25.76 23.73 0 3 -11 129.41 31.68 0 -2 1 795.51 106.67 0 -2 1 977.93 107.92 0 -2 1 1000.90 106.87 0 -2 1 1215.07 110.86 0 2 -1 896.25 106.94 0 2 -1 1047.80 106.64 0 2 -1 1080.54 110.22 0 2 -1 1064.30 108.69 0 2 -1 1024.48 105.90 0 -2 2 85.78 14.28 0 -2 2 92.59 12.87 0 2 -2 66.43 12.30 0 2 -2 103.74 15.71 0 2 -2 130.11 20.99 0 2 -2 89.61 10.87 0 2 -2 110.30 11.11 0 -2 3 33.64 8.96 0 -2 3 23.98 13.76 0 -2 3 28.93 6.61 0 2 -3 38.03 8.01 0 2 -3 30.42 14.42 0 2 -3 20.82 18.57 0 -2 4 246.25 35.45 0 2 -4 245.79 28.84 0 2 -4 249.71 39.97 0 -2 5 -0.31 10.81 0 -2 5 -5.70 18.37 0 2 -5 -2.98 16.76 0 -2 6 3096.58 348.77 0 -2 6 3305.94 367.75 0 2 -6 3075.47 348.19 0 2 -6 3734.59 365.89 0 -2 7 10.62 14.23 0 -2 7 19.11 24.85 0 2 -7 15.58 20.23 0 2 -7 2.22 20.03 0 -2 8 273.35 39.05 0 -2 8 312.14 47.19 0 2 -8 297.52 43.69 0 -2 9 5.85 17.65 0 2 -9 5.89 22.47 0 -2 10 1.58 29.33 0 2 -10 0.93 22.67 0 -2 11 290.04 48.24 0 2 -11 253.50 43.31 0 -2 12 4.04 30.66 0 2 -12 12.51 25.49 0 2 -13 66.13 27.52 0 -1 1 238.78 27.86 0 -1 1 228.71 27.30 0 -1 1 242.57 27.85 0 -1 1 289.80 27.64 0 1 -1 206.92 28.42 0 1 -1 231.45 30.97 0 1 -1 244.04 26.70 0 1 -1 263.89 27.86 0 1 -1 365.54 30.27 0 1 -1 220.83 25.84 0 -1 2 26.85 8.26 0 -1 2 0.07 10.79 0 -1 2 2.41 4.81 0 1 -2 1.12 5.76 0 1 -2 41.02 14.86 0 1 -2 -0.60 14.90 0 -1 3 5923.95 735.75 0 -1 3 6388.26 773.62 0 -1 3 7151.16 737.18 0 -1 3 9999.00 835.63 0 1 -3 7596.93 745.91 0 1 -3 6945.21 742.94 0 1 -3 7956.83 765.52 0 -1 4 28.78 7.04 0 -1 4 24.71 6.47 0 -1 4 28.67 5.27 0 1 -4 21.54 7.97 0 1 -4 83.90 21.85 0 -1 5 298.25 45.04 0 -1 5 364.68 42.47 0 -1 5 418.29 42.00 0 1 -5 399.94 42.95 0 1 -5 351.07 51.38 0 -1 6 3.96 13.72 0 -1 6 2.73 6.51 0 1 -6 6.88 6.69 0 1 -6 9.59 22.53 0 -1 7 20.99 16.14 0 1 -7 22.44 23.42 0 -1 8 495.81 60.29 0 -1 8 562.11 76.19 0 1 -8 465.33 64.01 0 -1 9 64.92 20.89 0 1 -9 65.14 25.53 0 -1 10 155.70 36.70 0 1 -10 85.86 29.43 0 -1 11 8.82 30.44 0 1 -11 0.00 23.68 0 -1 12 12.02 35.27 0 1 -12 23.27 25.74 0 -1 13 -8.52 34.29 0 0 1 10.53 4.37 0 0 1 17.17 2.75 0 0 1 1.75 7.54 0 0 1 5.63 5.13 0 0 1 5.90 2.39 0 0 -1 7.30 4.33 0 0 -1 14.60 3.46 0 0 -1 3.99 8.40 0 0 -1 12.33 6.52 0 0 -1 11.82 2.61 0 0 2 481.38 56.82 0 0 2 557.10 56.58 0 0 2 500.37 55.02 0 0 -2 565.05 55.89 0 0 -2 458.28 60.34 0 0 -2 489.56 55.45 0 0 3 70.09 13.24 0 0 3 52.60 6.32 0 0 3 58.91 9.02 0 0 -3 57.40 10.34 0 0 -3 54.58 20.37 0 0 4 89.78 17.00 0 0 4 75.67 8.70 0 0 4 91.79 12.24 0 0 -4 88.54 12.95 0 0 -4 93.33 26.39 0 0 5 746.16 88.97 0 0 5 732.60 87.96 0 0 5 787.28 84.34 0 0 5 856.38 86.45 0 0 -5 793.02 86.72 0 0 -5 801.26 94.17 0 0 6 117.20 21.89 0 0 6 144.53 17.42 0 0 -6 118.21 17.22 0 0 -6 121.51 30.22 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42.46 0 9 3 323.22 42.78 0 -9 -3 366.22 38.22 0 -9 -3 358.53 41.23 0 -9 -3 309.75 45.43 0 9 4 102.10 20.83 0 9 4 89.45 14.40 0 9 4 54.72 18.77 0 9 4 108.10 20.12 0 -9 -4 100.00 12.80 0 -9 -4 85.67 15.29 0 -9 -4 89.62 22.23 0 9 5 13.58 17.31 0 9 5 4.41 8.35 0 9 5 3.09 14.15 0 9 5 -0.83 15.05 0 -9 -5 7.08 5.84 0 -9 -5 7.81 16.03 0 9 6 48.44 20.37 0 9 6 46.94 10.67 0 9 6 32.62 15.34 0 9 6 38.66 16.57 0 -9 -6 50.76 8.58 0 -9 -6 35.39 18.60 0 9 7 4.91 16.88 0 9 7 0.00 8.11 0 9 7 7.01 13.39 0 9 7 2.89 15.02 0 -9 -7 -0.01 5.81 0 -9 -7 7.21 15.51 0 9 8 394.27 47.38 0 9 8 317.03 39.72 0 9 8 285.82 42.02 0 9 8 303.64 44.46 0 -9 -8 394.78 38.87 0 -9 -8 344.53 44.41 0 10 0 264.95 43.91 0 -10 0 294.61 36.85 0 10 1 77.28 26.65 0 10 1 82.35 18.47 0 -10 -1 81.20 16.44 0 10 2 0.32 8.05 0 10 2 3.46 19.59 0 10 2 1.38 13.74 0 -10 -2 2.61 11.09 0 -10 -2 0.86 18.43 0 10 3 48.44 15.61 0 10 3 33.47 18.88 0 10 3 42.14 15.76 0 -10 -3 44.98 12.57 0 -10 -3 38.65 19.10 0 10 4 12.46 15.64 0 10 4 19.72 17.07 0 10 4 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-5 24.77 41.12 11 0 0 150.20 18.45 11 0 0 187.63 20.85 11 0 0 150.53 30.35 11 0 0 121.80 22.68 -11 0 0 107.46 30.16 11 0 1 2.45 5.72 11 0 1 3.56 8.69 11 0 1 1.85 19.20 11 0 1 -3.67 11.05 -11 0 -1 4.87 20.40 11 0 2 13.37 6.08 11 0 2 18.98 10.14 11 0 2 7.97 11.84 11 0 3 16.98 10.01 11 0 3 26.45 12.66 11 0 4 1.57 10.92 11 0 4 0.00 11.68 11 0 5 104.54 19.33 -11 0 -5 64.44 41.70 -11 0 -6 17.11 39.47 11 1 0 4.84 5.36 11 1 0 4.90 8.05 11 1 0 -3.57 19.81 11 1 0 1.23 11.26 -11 -1 0 0.89 21.32 11 1 1 26.13 6.31 11 1 1 18.61 9.22 11 1 1 11.61 19.98 11 1 1 7.48 12.50 -11 -1 -1 3.24 20.56 11 1 2 229.11 22.94 11 1 2 175.56 24.63 11 1 2 154.23 26.50 -11 -1 -2 114.98 32.71 11 1 3 27.01 7.25 11 1 3 30.41 11.72 11 1 3 13.20 13.17 11 1 4 61.19 14.37 11 1 4 19.44 14.97 11 1 5 9.67 13.61 11 1 5 -10.14 14.42 -11 -1 -5 -15.99 34.97 -11 -1 -6 40.66 38.93 -11 -1 -7 26.12 35.45 11 2 0 10.48 5.26 11 2 0 5.49 7.89 11 2 0 12.33 18.72 11 2 0 1.56 12.25 -11 -2 0 -2.99 21.29 11 2 1 66.42 9.33 11 2 1 48.98 11.35 11 2 1 40.79 21.54 11 2 1 37.20 15.68 -11 -2 -1 25.34 22.09 11 2 2 -1.82 5.63 11 2 2 1.78 9.42 11 2 2 11.46 13.38 -11 -2 -2 4.68 22.21 11 2 3 106.68 14.21 11 2 3 116.39 17.53 11 2 3 78.60 20.02 -11 -2 -3 63.83 33.92 11 2 4 58.04 9.58 11 2 4 33.94 14.30 11 2 4 18.98 15.79 -11 -2 -4 12.92 29.20 11 2 5 33.44 15.02 11 2 5 19.38 15.63 -11 -2 -5 11.10 32.51 11 2 6 3.06 15.57 11 2 6 6.35 14.74 -11 -2 -6 -0.74 35.31 -11 -2 -6 3.25 31.65 -11 -2 -7 15.77 35.19 11 3 0 36.98 6.78 11 3 0 26.17 19.39 11 3 0 18.93 14.28 -11 -3 0 18.54 22.06 11 3 1 30.28 6.45 11 3 1 8.26 18.87 11 3 1 3.25 13.50 -11 -3 -1 4.47 20.70 11 3 2 46.49 8.17 11 3 2 33.66 10.89 11 3 2 21.60 15.86 -11 -3 -2 2.87 23.39 11 3 3 15.16 7.21 11 3 3 11.52 12.10 11 3 3 17.43 16.73 -11 -3 -3 1.53 20.61 -11 -3 -3 27.92 29.04 11 3 4 6.63 7.30 11 3 4 14.43 12.52 11 3 4 -1.72 15.55 -11 -3 -4 6.00 30.06 11 3 5 13.30 8.11 11 3 5 7.49 14.38 11 3 5 10.94 15.66 -11 -3 -5 8.49 31.54 11 3 6 17.07 17.04 11 3 6 13.46 16.22 -11 -3 -6 2.72 34.65 11 3 7 15.03 18.34 11 3 7 0.00 15.66 -11 -3 -7 37.60 38.53 -11 -3 -8 12.68 38.63 11 4 0 3.87 5.22 11 4 0 0.53 17.48 11 4 0 0.00 15.01 -11 -4 0 10.14 22.56 11 4 1 1.67 5.48 11 4 1 2.42 18.30 11 4 1 -3.90 14.71 -11 -4 -1 14.84 20.72 11 4 2 -0.72 5.67 11 4 2 -4.34 16.66 -11 -4 -2 -11.77 22.63 11 4 3 12.10 6.73 11 4 3 7.17 16.15 -11 -4 -3 -8.02 20.42 -11 -4 -3 8.78 27.86 11 4 4 8.85 7.52 11 4 4 0.00 16.51 -11 -4 -4 18.59 28.03 11 4 5 4.27 7.29 11 4 5 5.38 14.42 11 4 5 15.57 16.93 -11 -4 -5 -1.03 32.54 11 4 6 -0.63 16.73 11 4 6 -0.51 16.17 -11 -4 -6 -4.17 34.24 11 4 7 -6.41 18.87 11 4 7 -0.62 16.74 -11 -4 -7 1.13 37.15 11 5 0 29.91 6.22 11 5 0 28.01 19.62 11 5 0 26.39 16.76 -11 -5 0 20.97 8.56 -11 -5 0 30.44 8.37 -11 -5 0 26.64 22.61 11 5 1 5.55 5.67 11 5 1 0.00 17.36 11 5 1 0.00 15.02 -11 -5 -1 3.52 7.14 -11 -5 -1 7.84 6.73 -11 -5 -1 0.00 21.62 11 5 2 13.28 6.48 11 5 2 6.18 15.81 -11 -5 -2 13.93 7.66 -11 -5 -2 14.01 7.38 -11 -5 -2 17.01 20.29 11 5 3 2.57 6.21 11 5 3 11.28 16.16 -11 -5 -3 3.95 6.72 -11 -5 -3 2.46 6.58 -11 -5 -3 -1.27 19.42 -11 -5 -3 -4.00 28.38 11 5 4 19.71 7.43 11 5 4 3.26 16.11 -11 -5 -4 16.21 7.12 -11 -5 -4 10.19 20.94 -11 -5 -4 25.26 27.78 11 5 5 234.66 24.25 11 5 5 164.02 29.74 -11 -5 -5 119.41 31.41 -11 -5 -5 120.85 42.08 11 5 6 -1.17 7.99 11 5 6 0.68 16.20 -11 -5 -6 2.63 34.29 11 5 7 16.61 16.41 -11 -5 -7 21.02 36.94 11 6 0 11.42 4.81 11 6 0 8.78 18.23 11 6 0 4.06 15.26 -11 -6 0 6.19 7.28 -11 -6 0 6.52 7.00 -11 -6 0 -0.01 22.27 11 6 1 8.30 5.29 11 6 1 -1.99 16.25 11 6 1 15.33 16.58 -11 -6 -1 8.06 7.08 -11 -6 -1 6.53 6.66 -11 -6 -1 0.26 21.87 11 6 2 173.39 20.11 11 6 2 142.94 27.29 -11 -6 -2 151.14 20.66 -11 -6 -2 196.56 22.27 -11 -6 -2 117.31 31.04 -11 -6 -2 121.63 39.33 11 6 3 4.51 6.28 11 6 3 6.14 15.91 -11 -6 -3 3.00 6.71 -11 -6 -3 0.42 6.40 -11 -6 -3 12.26 20.56 -11 -6 -3 -5.01 27.81 11 6 4 38.03 8.67 11 6 4 28.25 16.87 -11 -6 -4 31.11 8.30 -11 -6 -4 40.44 9.03 -11 -6 -4 30.60 21.27 -11 -6 -4 27.53 29.71 11 6 5 10.39 7.60 11 6 5 12.72 16.07 -11 -6 -5 6.95 6.86 -11 -6 -5 6.30 6.86 -11 -6 -5 -0.02 20.50 11 6 6 24.20 8.66 11 6 6 4.08 15.81 -11 -6 -6 10.30 7.03 -11 -6 -6 8.43 6.89 -11 -6 -6 12.97 36.80 11 7 0 0.18 4.31 11 7 0 0.00 16.24 11 7 0 2.39 15.65 -11 -7 0 -4.44 7.04 -11 -7 0 0.00 22.23 11 7 1 40.81 7.02 11 7 1 34.91 17.72 11 7 1 24.48 17.34 -11 -7 -1 30.40 8.25 -11 -7 -1 28.65 8.31 -11 -7 -1 11.55 24.74 11 7 2 11.56 5.87 11 7 2 23.59 15.94 -11 -7 -2 6.83 6.67 -11 -7 -2 7.48 6.82 -11 -7 -2 2.93 21.12 -11 -7 -2 8.54 27.84 11 7 3 20.77 7.46 11 7 3 10.53 16.20 -11 -7 -3 15.39 6.76 -11 -7 -3 16.74 7.73 -11 -7 -3 14.27 22.60 -11 -7 -3 1.10 26.69 11 7 4 197.10 20.90 11 7 4 104.98 25.24 -11 -7 -4 179.03 20.41 -11 -7 -4 156.82 21.06 -11 -7 -4 87.01 29.41 -11 -7 -4 101.00 37.17 11 7 5 30.17 8.70 11 7 5 34.91 16.20 -11 -7 -5 37.76 8.93 -11 -7 -5 12.48 20.38 -11 -7 -5 20.52 35.59 -11 -7 -6 0.24 35.89 11 8 0 55.01 7.77 11 8 0 39.73 17.76 11 8 0 26.05 18.28 -11 -8 0 102.22 19.70 -11 -8 0 44.82 10.28 -11 -8 0 21.76 24.44 11 8 1 163.58 18.64 11 8 1 104.86 25.77 -11 -8 -1 160.73 19.75 -11 -8 -1 168.99 21.21 -11 -8 -1 118.66 31.06 11 8 2 30.02 6.79 11 8 2 34.05 16.58 -11 -8 -2 17.14 7.14 -11 -8 -2 21.93 8.32 -11 -8 -2 16.86 22.57 -11 -8 -2 33.02 30.19 11 8 3 8.44 15.07 -11 -8 -3 8.25 6.35 -11 -8 -3 2.67 7.24 -11 -8 -3 6.64 22.42 -11 -8 -3 -8.32 29.32 -11 -8 -4 -10.54 20.90 -11 -8 -4 -4.81 32.24 -11 -8 -5 4.66 19.99 -11 -8 -5 16.02 36.57 -11 -8 -6 5.05 19.96 11 9 0 -1.18 15.25 11 9 0 -5.38 16.84 -11 -9 0 -2.00 26.22 11 9 1 0.97 4.45 11 9 1 0.00 15.19 -11 -9 -1 -1.91 21.87 -11 -9 -1 8.01 31.13 -11 -9 -2 13.39 6.84 -11 -9 -2 3.21 22.14 -11 -9 -2 7.77 28.97 -11 -9 -3 -3.14 30.52 12 1 0 15.20 20.61 -12 -1 -1 -3.64 21.13 12 2 0 19.23 9.02 12 2 0 6.20 20.42 -12 -2 0 9.98 22.85 12 2 1 1.07 8.65 12 2 2 8.10 9.39 -12 -2 -2 5.72 20.29 -12 -2 -3 9.18 28.15 12 3 0 11.35 19.94 -12 -3 0 6.08 22.45 -12 -3 -1 43.34 24.12 -12 -3 -2 0.68 20.13 12 3 3 7.36 10.35 -12 -3 -3 20.46 29.04 12 3 4 14.43 11.56 -12 -3 -4 1.36 30.75 -12 -3 -5 12.01 31.94 12 4 0 -3.14 18.98 -12 -4 0 7.30 21.92 -12 -4 -1 7.23 22.59 -12 -4 -2 6.45 20.43 -12 -4 -3 51.06 22.69 -12 -4 -3 63.40 31.44 -12 -4 -4 9.32 31.55 -12 -4 -5 12.97 31.07 12 5 0 79.39 22.53 -12 -5 0 44.47 25.76 -12 -5 -1 17.66 22.76 -12 -5 -2 16.72 20.02 -12 -5 -2 19.83 27.99 -12 -5 -3 0.59 20.99 -12 -5 -3 0.00 26.64 -12 -5 -4 8.75 20.91 -12 -5 -4 8.34 28.97 12 6 0 75.05 20.14 -12 -6 0 6.62 7.57 -12 -6 -1 21.40 24.31 -12 -6 -2 21.25 22.18 -12 -6 -2 2.45 30.29 -12 -6 -3 15.50 20.96 -12 -6 -3 15.18 29.23 -12 -6 -4 8.06 20.37 12 7 0 17.89 17.35 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 10018 _olex2_submission_special_instructions 'No special instructions were received' _chemical_properties_physical Oxygen-sensitive,Photo-sensitive _exptl_crystal_preparation 'Magnetic properties'