####################################################################### # # 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_7_cr2_a405nm_a _database_code_depnum_ccdc_archive 'CCDC 2352261' 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_PLAT306_7_cr2_a405nm_a ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1B Check RESPONSE: An attempt to model the position of hydrogen atoms for the photoinduced state led to instability of the refinement. ; _vrf_PLAT306_7_cr2_a405nm_a_2 ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2B Check RESPONSE: An attempt to model the position of hydrogen atoms for the photoinduced state led to instability of the refinement. ; _vrf_PLAT971_7_cr2_a405nm_a ; PROBLEM: Check Calcd Resid. Dens. 1.45Ang From C3B 3.47 eA-3 RESPONSE: This is due to slight fatigue of the crystal caused by light radiation. ; _vrf_PLAT971_7_cr2_a405nm_a_2 ; PROBLEM: Check Calcd Resid. Dens. 0.92Ang From Mo1B 2.58 eA-3 RESPONSE: This is due to slight fatigue of the crystal caused by light radiation. ; _vrf_PLAT971_7_cr2_a405nm_a_3 ; PROBLEM: Check Calcd Resid. Dens. 1.38Ang From C5B 2.51 eA-3 RESPONSE: This is due to slight fatigue of the crystal caused by light radiation. ; # Added during the CSD deposition process: Tuesday 30 April 2024 11:40 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 K3.779 Mo N7 O2, 0.221(K)' _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 0.2030 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.8880 0.6650 '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 9.6002(9) _cell_length_b 9.6496(11) _cell_length_c 9.7097(8) _cell_angle_alpha 65.687(9) _cell_angle_beta 87.767(8) _cell_angle_gamma 88.774(10) _cell_volume 819.08(15) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6329 _cell_measurement_temperature 30(1) _cell_measurement_theta_max 28.3783470446 _cell_measurement_theta_min 2.2166957742 _shelx_estimated_absorpt_T_max 0.984 _shelx_estimated_absorpt_T_min 0.937 _exptl_absorpt_coefficient_mu 1.650 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.996303416244 _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 1.891 _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 0.1057 _diffrn_reflns_av_unetI/netI 0.1028 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _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 15780 _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 27.339 _diffrn_reflns_theta_min 2.232 _diffrn_ambient_temperature 30(1) _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 2863 _reflns_number_total 3915 _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 ? _refine_diff_density_max 3.640 _refine_diff_density_min -0.966 _refine_diff_density_rms 0.195 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 199 _refine_ls_number_reflns 3915 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0816 _refine_ls_R_factor_gt 0.0621 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0888P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1599 _refine_ls_wR_factor_ref 0.1679 _refine_special_details ? _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints K1C \\sim K1B: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A 2. Others Fixed Sof: K1B(0.77857) K1C(0.22143) ; _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 Mo1B Mo 0.24619(5) 0.68156(5) 0.15787(6) 0.01725(17) Uani 1 1 d . . . A 1 K1B K -0.3557(2) 0.8261(2) 0.2870(2) 0.0259(4) Uani 0.7786 1 d . U P A 1 O1B O -0.5572(6) 0.7383(6) 0.5270(6) 0.0496(15) Uani 1 1 d . . . A 1 O2B O -0.2526(8) 0.8747(7) 0.5407(7) 0.0637(18) Uani 1 1 d . . . A 1 N1B N 0.2678(7) 0.8625(7) -0.2175(7) 0.0391(15) Uani 1 1 d . . . A 1 C1B C 0.2555(7) 0.7978(7) -0.0862(8) 0.0249(14) Uani 1 1 d . . . A 1 K2B K 0.05477(15) 0.06883(14) 0.21555(16) 0.0246(3) Uani 1 1 d . . . A 1 N2B N -0.0809(6) 0.8100(6) 0.1491(7) 0.0278(13) Uani 1 1 d . . . A 1 C2B C 0.0325(7) 0.7643(6) 0.1549(6) 0.0171(12) Uani 1 1 d . . . A 1 C3B C 0.1694(6) 0.4815(6) 0.1353(6) 0.0174(12) Uani 1 1 d . . . A 1 N3B N 0.1285(5) 0.3779(5) 0.1193(6) 0.0203(11) Uani 1 1 d . . . A 1 K3B K 0.84454(15) 0.47088(15) 0.22498(15) 0.0242(3) Uani 1 1 d . . . A 1 C4B C 0.4606(7) 0.6112(6) 0.1446(6) 0.0172(12) Uani 1 1 d . . . A 1 N4B N 0.5736(6) 0.5750(6) 0.1350(6) 0.0242(12) Uani 1 1 d . . . A 1 K4B K 0.43503(15) 1.25555(14) 0.22144(15) 0.0243(3) Uani 1 1 d . . . A 1 C5B C 0.3223(7) 0.8905(7) 0.1620(7) 0.0232(13) Uani 1 1 d . . . A 1 N5B N 0.3649(6) 1.0049(6) 0.1586(8) 0.0352(15) Uani 1 1 d . . . A 1 C6B C 0.2540(8) 0.5453(7) 0.3988(7) 0.0286(15) Uani 1 1 d . . . A 1 N6B N 0.2656(7) 0.4662(7) 0.5266(7) 0.0396(16) Uani 1 1 d . . . A 1 C7B C 0.1521(11) 0.8146(10) 0.5098(10) 0.050(2) Uani 1 1 d . . . A 1 N7B N 0.0287(10) 0.8091(10) 0.5288(10) 0.072(3) Uani 1 1 d . . . A 1 K1C K -0.3534(9) 0.8398(9) 0.2158(9) 0.0254(10) Uani 0.2214 1 d . U P B 3 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 Mo1B 0.0084(3) 0.0139(2) 0.0321(3) -0.0117(2) -0.0038(2) -0.00018(18) K1B 0.0153(9) 0.0260(9) 0.0380(11) -0.0150(10) 0.0024(10) -0.0013(7) O1B 0.055(4) 0.053(3) 0.049(3) -0.028(3) -0.013(3) -0.004(3) O2B 0.080(5) 0.052(4) 0.045(3) -0.006(3) 0.006(3) 0.002(3) N1B 0.041(5) 0.040(3) 0.034(3) -0.014(3) -0.001(3) 0.006(3) C1B 0.011(3) 0.023(3) 0.047(4) -0.020(3) -0.005(3) 0.003(2) K2B 0.0185(8) 0.0174(6) 0.0378(7) -0.0107(5) -0.0058(6) -0.0009(5) N2B 0.019(3) 0.022(3) 0.046(3) -0.017(2) -0.003(3) -0.002(2) C2B 0.017(4) 0.010(2) 0.025(3) -0.008(2) -0.003(2) -0.001(2) C3B 0.007(3) 0.017(3) 0.027(3) -0.008(2) -0.003(2) 0.003(2) N3B 0.012(3) 0.020(2) 0.028(3) -0.010(2) -0.001(2) 0.0001(19) K3B 0.0163(8) 0.0260(7) 0.0325(7) -0.0143(6) -0.0013(6) 0.0017(5) C4B 0.012(3) 0.015(2) 0.025(3) -0.009(2) 0.002(2) -0.005(2) N4B 0.023(3) 0.023(3) 0.027(3) -0.012(2) -0.001(2) -0.007(2) K4B 0.0166(8) 0.0204(6) 0.0387(7) -0.0148(6) -0.0040(6) -0.0017(5) C5B 0.012(3) 0.021(3) 0.043(3) -0.021(3) -0.003(3) 0.003(2) N5B 0.017(3) 0.026(3) 0.070(4) -0.027(3) 0.003(3) -0.001(2) C6B 0.028(4) 0.031(3) 0.034(3) -0.021(3) 0.007(3) -0.005(3) N6B 0.044(4) 0.042(3) 0.038(3) -0.021(3) -0.003(3) 0.002(3) C7B 0.056(7) 0.045(5) 0.051(5) -0.022(4) -0.002(5) 0.000(4) N7B 0.065(7) 0.071(6) 0.061(5) -0.007(4) 0.005(5) -0.003(5) K1C 0.0161(18) 0.0245(16) 0.039(2) -0.016(2) 0.003(2) -0.0026(15) _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 Mo1B C1B 2.164(7) . ? Mo1B C2B 2.183(7) . ? Mo1B C3B 2.177(5) . ? Mo1B C4B 2.169(7) . ? Mo1B C5B 2.175(5) . ? Mo1B C6B 2.164(7) . ? Mo1B C7B 4.179(8) . ? Mo1B N7B 4.669(10) . ? K1B O1B 2.826(6) . ? K1B O2B 2.903(7) . ? K1B N1B 2.931(6) 2_575 ? K1B C1B 3.475(6) 2_575 ? K1B N2B 2.942(6) . ? K1B K3B 4.139(3) 1_455 ? K1B C4B 3.468(5) 1_455 ? K1B N4B 3.406(5) 1_455 ? K1B K4B 4.380(3) 1_455 ? K1B C5B 3.317(7) 1_455 ? K1B N5B 3.166(7) 1_455 ? K1B N6B 2.792(7) 2_566 ? O1B K4B 2.773(5) 2_576 ? O2B K2B 3.311(7) 2_566 ? O2B K4B 2.715(6) 2_576 ? N1B C1B 1.168(9) . ? N1B K2B 3.154(7) 2_565 ? N1B K3B 3.445(6) 2_665 ? N1B K4B 3.054(7) 2_675 ? C1B K2B 3.302(7) 2_565 ? C1B K4B 3.317(7) 2_675 ? K2B N2B 3.144(5) 1_545 ? K2B N2B 3.240(6) 2_565 ? K2B C2B 3.239(5) 1_545 ? K2B N3B 2.830(5) . ? K2B C5B 3.205(6) 1_545 ? K2B N5B 3.102(6) 1_545 ? K2B C7B 3.065(10) 1_545 ? K2B N7B 3.048(8) 1_545 ? K2B N7B 3.225(10) 2_566 ? N2B C2B 1.160(8) . ? N2B K3B 3.136(5) 1_455 ? C2B K3B 3.205(5) 1_455 ? C3B N3B 1.152(7) . ? C3B K3B 3.198(6) 1_455 ? C3B K3B 3.343(6) 2_665 ? C3B K4B 3.222(6) 1_545 ? N3B K3B 3.050(5) 2_665 ? N3B K3B 3.119(5) 1_455 ? N3B K4B 3.186(6) 1_545 ? K3B N4B 2.807(7) . ? K3B N6B 2.878(6) 2_666 ? K3B C7B 2.895(9) 2_666 ? K3B N7B 3.043(9) 2_666 ? C4B N4B 1.145(8) . ? C4B K4B 3.211(5) 1_545 ? C4B K4B 3.362(5) 2_675 ? N4B K4B 3.165(5) 2_675 ? N4B K4B 3.152(5) 1_545 ? K4B N5B 2.827(5) . ? C5B N5B 1.173(7) . ? C6B N6B 1.167(9) . ? C7B N7B 1.191(13) . ? K1C K1C 4.991(18) 2_475 ? 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 C1B Mo1B C2B 88.4(2) . . ? C1B Mo1B C3B 88.6(2) . . ? C1B Mo1B C4B 87.7(2) . . ? C1B Mo1B C5B 87.1(2) . . ? C1B Mo1B C6B 173.1(2) . . ? C1B Mo1B C7B 134.5(2) . . ? C1B Mo1B N7B 131.7(2) . . ? C2B Mo1B C7B 67.1(2) . . ? C2B Mo1B N7B 54.22(19) . . ? C3B Mo1B C2B 89.8(2) . . ? C3B Mo1B C7B 126.94(19) . . ? C3B Mo1B N7B 117.03(18) . . ? C4B Mo1B C2B 176.0(2) . . ? C4B Mo1B C3B 91.2(2) . . ? C4B Mo1B C5B 88.9(2) . . ? C4B Mo1B C7B 115.1(2) . . ? C4B Mo1B N7B 128.36(19) . . ? C5B Mo1B C2B 89.8(2) . . ? C5B Mo1B C3B 175.7(2) . . ? C5B Mo1B C7B 56.6(2) . . ? C5B Mo1B N7B 65.96(19) . . ? C6B Mo1B C2B 97.5(2) . . ? C6B Mo1B C3B 87.8(2) . . ? C6B Mo1B C4B 86.5(2) . . ? C6B Mo1B C5B 96.5(2) . . ? C6B Mo1B C7B 51.9(2) . . ? C6B Mo1B N7B 55.2(2) . . ? C7B Mo1B N7B 14.11(17) . . ? O1B K1B O2B 69.41(18) . . ? O1B K1B N1B 108.62(17) . 2_575 ? O1B K1B C1B 122.32(17) . 2_575 ? O1B K1B N2B 154.1(2) . . ? O1B K1B K3B 115.15(13) . 1_455 ? O1B K1B C4B 87.08(14) . 1_455 ? O1B K1B N4B 100.31(14) . 1_455 ? O1B K1B K4B 76.82(13) . 1_455 ? O1B K1B C5B 68.16(17) . 1_455 ? O1B K1B N5B 72.15(18) . 1_455 ? O2B K1B N1B 64.78(18) . 2_575 ? O2B K1B C1B 82.82(17) . 2_575 ? O2B K1B N2B 96.40(19) . . ? O2B K1B K3B 112.89(16) . 1_455 ? O2B K1B C4B 150.68(16) . 1_455 ? O2B K1B N4B 147.79(17) . 1_455 ? O2B K1B K4B 79.50(15) . 1_455 ? O2B K1B C5B 126.47(19) . 1_455 ? O2B K1B N5B 113.77(19) . 1_455 ? N1B K1B C1B 18.64(16) 2_575 2_575 ? N1B K1B N2B 82.65(17) 2_575 . ? N1B K1B K3B 131.71(14) 2_575 1_455 ? N1B K1B C4B 142.53(18) 2_575 1_455 ? N1B K1B N4B 144.49(17) 2_575 1_455 ? N1B K1B K4B 44.06(14) 2_575 1_455 ? N1B K1B C5B 100.31(18) 2_575 1_455 ? N1B K1B N5B 79.88(18) 2_575 1_455 ? C1B K1B K3B 122.15(12) 2_575 1_455 ? C1B K1B K4B 48.28(11) 2_575 1_455 ? N2B K1B C1B 74.92(15) . 2_575 ? N2B K1B K3B 49.08(10) . 1_455 ? N2B K1B C4B 97.93(15) . 1_455 ? N2B K1B N4B 79.98(14) . 1_455 ? N2B K1B K4B 123.19(12) . 1_455 ? N2B K1B C5B 134.23(18) . 1_455 ? N2B K1B N5B 133.65(19) . 1_455 ? K3B K1B K4B 164.77(6) 1_455 1_455 ? C4B K1B C1B 125.64(16) 1_455 2_575 ? C4B K1B K3B 60.83(12) 1_455 1_455 ? C4B K1B K4B 112.85(13) 1_455 1_455 ? N4B K1B C1B 125.86(15) 1_455 2_575 ? N4B K1B K3B 42.30(11) 1_455 1_455 ? N4B K1B C4B 19.15(14) 1_455 1_455 ? N4B K1B K4B 129.27(12) 1_455 1_455 ? C5B K1B C1B 93.49(16) 1_455 2_575 ? C5B K1B K3B 113.83(11) 1_455 1_455 ? C5B K1B C4B 53.22(15) 1_455 1_455 ? C5B K1B N4B 71.54(14) 1_455 1_455 ? C5B K1B K4B 60.31(10) 1_455 1_455 ? N5B K1B C1B 74.98(15) 1_455 2_575 ? N5B K1B K3B 131.90(12) 1_455 1_455 ? N5B K1B C4B 72.81(15) 1_455 1_455 ? N5B K1B N4B 90.13(15) 1_455 1_455 ? N5B K1B K4B 40.09(10) 1_455 1_455 ? N5B K1B C5B 20.67(13) 1_455 1_455 ? N6B K1B O1B 78.03(19) 2_566 . ? N6B K1B O2B 78.76(18) 2_566 . ? N6B K1B N1B 136.2(2) 2_566 2_575 ? N6B K1B C1B 145.08(19) 2_566 2_575 ? N6B K1B N2B 77.94(19) 2_566 . ? N6B K1B K3B 43.92(13) 2_566 1_455 ? N6B K1B C4B 79.41(17) 2_566 1_455 ? N6B K1B N4B 69.15(16) 2_566 1_455 ? N6B K1B K4B 151.23(14) 2_566 1_455 ? N6B K1B C5B 121.30(18) 2_566 1_455 ? N6B K1B N5B 139.79(18) 2_566 1_455 ? K4B O1B K1B 108.4(2) 2_576 . ? K1B O2B K2B 164.9(3) . 2_566 ? K4B O2B K1B 107.8(2) 2_576 . ? K4B O2B K2B 85.61(17) 2_576 2_566 ? K1B N1B K2B 95.58(19) 2_575 2_565 ? K1B N1B K3B 166.7(2) 2_575 2_665 ? K1B N1B K4B 94.07(19) 2_575 2_675 ? C1B N1B K1B 108.0(5) . 2_575 ? C1B N1B K2B 86.8(5) . 2_565 ? C1B N1B K3B 85.1(4) . 2_665 ? C1B N1B K4B 92.5(5) . 2_675 ? K2B N1B K3B 82.76(15) 2_565 2_665 ? K4B N1B K2B 170.0(2) 2_675 2_565 ? K4B N1B K3B 87.28(16) 2_675 2_665 ? Mo1B C1B K1B 124.6(2) . 2_575 ? Mo1B C1B K2B 110.6(2) . 2_565 ? Mo1B C1B K4B 110.3(3) . 2_675 ? N1B C1B Mo1B 176.4(6) . . ? N1B C1B K1B 53.3(4) . 2_575 ? N1B C1B K2B 72.5(5) . 2_565 ? N1B C1B K4B 66.9(5) . 2_675 ? K2B C1B K1B 83.40(16) 2_565 2_575 ? K2B C1B K4B 138.3(2) 2_565 2_675 ? K4B C1B K1B 80.28(14) 2_675 2_575 ? N1B K2B O2B 119.35(17) 2_565 2_566 ? N1B K2B C1B 20.69(16) 2_565 2_565 ? N1B K2B N2B 93.78(16) 2_565 2_565 ? N1B K2B C2B 96.84(16) 2_565 1_545 ? N1B K2B C5B 153.47(15) 2_565 1_545 ? N1B K2B N7B 69.2(2) 2_565 2_566 ? C1B K2B O2B 131.93(17) 2_565 2_566 ? N2B K2B O2B 142.21(16) 1_545 2_566 ? N2B K2B O2B 131.50(15) 2_565 2_566 ? N2B K2B N1B 76.02(16) 1_545 2_565 ? N2B K2B C1B 73.42(16) 2_565 2_565 ? N2B K2B C1B 74.99(15) 1_545 2_565 ? N2B K2B N2B 75.83(15) 1_545 2_565 ? N2B K2B C2B 20.88(15) 1_545 1_545 ? N2B K2B C5B 77.67(15) 1_545 1_545 ? N2B K2B N7B 129.6(2) 1_545 2_566 ? C2B K2B O2B 127.86(17) 1_545 2_566 ? C2B K2B C1B 95.03(15) 1_545 2_565 ? C2B K2B N2B 75.67(13) 1_545 2_565 ? N3B K2B O2B 67.55(15) . 2_566 ? N3B K2B N1B 93.48(16) . 2_565 ? N3B K2B C1B 85.28(15) . 2_565 ? N3B K2B N2B 149.79(17) . 1_545 ? N3B K2B N2B 76.74(13) . 2_565 ? N3B K2B C2B 151.07(15) . 1_545 ? N3B K2B C5B 107.80(15) . 1_545 ? N3B K2B N5B 87.38(15) . 1_545 ? N3B K2B C7B 123.6(2) . 1_545 ? N3B K2B N7B 68.92(18) . 2_566 ? N3B K2B N7B 131.9(2) . 1_545 ? C5B K2B O2B 84.19(16) 1_545 2_566 ? C5B K2B C1B 143.29(16) 1_545 2_565 ? C5B K2B N2B 76.48(17) 1_545 2_565 ? C5B K2B C2B 57.02(15) 1_545 1_545 ? C5B K2B N7B 132.8(2) 1_545 2_566 ? N5B K2B O2B 69.91(17) 1_545 2_566 ? N5B K2B N1B 170.23(17) 1_545 2_565 ? N5B K2B C1B 150.35(18) 1_545 2_565 ? N5B K2B N2B 76.94(17) 1_545 2_565 ? N5B K2B N2B 98.48(15) 1_545 1_545 ? N5B K2B C2B 78.10(15) 1_545 1_545 ? N5B K2B C5B 21.35(13) 1_545 1_545 ? N5B K2B N7B 119.9(2) 1_545 2_566 ? C7B K2B O2B 56.10(19) 1_545 2_566 ? C7B K2B N1B 113.6(2) 1_545 2_565 ? C7B K2B C1B 133.3(2) 1_545 2_565 ? C7B K2B N2B 142.6(2) 1_545 2_565 ? C7B K2B N2B 86.25(19) 1_545 1_545 ? C7B K2B C2B 76.18(19) 1_545 1_545 ? C7B K2B C5B 67.7(2) 1_545 1_545 ? C7B K2B N5B 73.6(2) 1_545 1_545 ? C7B K2B N7B 76.0(2) 1_545 2_566 ? N7B K2B O2B 68.5(2) 1_545 2_566 ? N7B K2B O2B 50.1(2) 2_566 2_566 ? N7B K2B N1B 91.3(2) 1_545 2_565 ? N7B K2B C1B 110.8(2) 1_545 2_565 ? N7B K2B C1B 83.8(2) 2_566 2_565 ? N7B K2B N2B 140.06(19) 2_566 2_565 ? N7B K2B N2B 150.6(2) 1_545 2_565 ? N7B K2B N2B 77.4(2) 1_545 1_545 ? N7B K2B C2B 74.9(2) 1_545 1_545 ? N7B K2B C2B 139.96(18) 2_566 1_545 ? N7B K2B C5B 86.2(2) 1_545 1_545 ? N7B K2B N5B 95.3(2) 1_545 1_545 ? N7B K2B C7B 22.5(2) 1_545 1_545 ? N7B K2B N7B 68.3(3) 1_545 2_566 ? K1B N2B K2B 118.1(2) . 2_565 ? K1B N2B K2B 95.59(16) . 1_565 ? K1B N2B K3B 85.78(14) . 1_455 ? K2B N2B K2B 104.18(15) 1_565 2_565 ? C2B N2B K1B 152.4(5) . . ? C2B N2B K2B 84.2(3) . 1_565 ? C2B N2B K2B 88.4(4) . 2_565 ? C2B N2B K3B 82.8(4) . 1_455 ? K3B N2B K2B 153.9(2) 1_455 1_565 ? K3B N2B K2B 98.03(14) 1_455 2_565 ? Mo1B C2B K2B 106.45(19) . 2_565 ? Mo1B C2B K2B 105.40(18) . 1_565 ? Mo1B C2B K3B 104.23(18) . 1_455 ? K2B C2B K2B 98.44(15) 1_565 2_565 ? N2B C2B Mo1B 178.1(5) . . ? N2B C2B K2B 71.7(4) . 2_565 ? N2B C2B K2B 74.9(3) . 1_565 ? N2B C2B K3B 76.1(3) . 1_455 ? K3B C2B K2B 143.4(2) 1_455 1_565 ? K3B C2B K2B 93.31(14) 1_455 2_565 ? Mo1B C3B K3B 104.6(2) . 1_455 ? Mo1B C3B K3B 112.8(2) . 2_665 ? Mo1B C3B K4B 102.9(2) . 1_545 ? N3B C3B Mo1B 178.2(5) . . ? N3B C3B K3B 65.5(4) . 2_665 ? N3B C3B K3B 75.7(4) . 1_455 ? N3B C3B K4B 77.9(4) . 1_545 ? K3B C3B K3B 100.64(16) 1_455 2_665 ? K3B C3B K4B 138.30(18) 1_455 1_545 ? K4B C3B K3B 96.89(15) 1_545 2_665 ? K2B N3B K3B 109.85(15) . 2_665 ? K2B N3B K3B 94.34(14) . 1_455 ? K2B N3B K4B 86.18(15) . 1_545 ? C3B N3B K2B 154.8(5) . . ? C3B N3B K3B 94.4(4) . 2_665 ? C3B N3B K3B 83.4(4) . 1_455 ? C3B N3B K4B 81.4(4) . 1_545 ? K3B N3B K3B 109.39(17) 2_665 1_455 ? K3B N3B K4B 144.18(18) 1_455 1_545 ? K3B N3B K4B 103.97(15) 2_665 1_545 ? N1B K3B K1B 133.77(12) 2_665 1_655 ? N2B K3B K1B 45.13(12) 1_655 1_655 ? N2B K3B N1B 165.58(16) 1_655 2_665 ? N2B K3B C2B 21.05(15) 1_655 1_655 ? N2B K3B C3B 77.85(15) 1_655 1_655 ? N2B K3B C3B 95.27(14) 1_655 2_665 ? C2B K3B K1B 64.66(12) 1_655 1_655 ? C2B K3B N1B 159.72(15) 1_655 2_665 ? C2B K3B C3B 95.36(13) 1_655 2_665 ? C3B K3B K1B 110.60(11) 2_665 1_655 ? C3B K3B K1B 121.97(10) 1_655 1_655 ? C3B K3B N1B 71.33(14) 2_665 2_665 ? C3B K3B N1B 104.03(15) 1_655 2_665 ? C3B K3B C2B 57.44(15) 1_655 1_655 ? C3B K3B C3B 79.36(16) 1_655 2_665 ? N3B K3B K1B 142.40(9) 1_655 1_655 ? N3B K3B K1B 97.50(11) 2_665 1_655 ? N3B K3B N1B 83.18(14) 1_655 2_665 ? N3B K3B N1B 91.42(14) 2_665 2_665 ? N3B K3B N2B 97.46(15) 1_655 1_655 ? N3B K3B N2B 75.36(14) 2_665 1_655 ? N3B K3B C2B 75.80(13) 2_665 1_655 ? N3B K3B C2B 77.77(14) 1_655 1_655 ? N3B K3B C3B 72.79(15) 2_665 1_655 ? N3B K3B C3B 20.97(12) 1_655 1_655 ? N3B K3B C3B 69.95(14) 1_655 2_665 ? N3B K3B C3B 20.10(12) 2_665 2_665 ? N3B K3B N3B 70.61(17) 2_665 1_655 ? N4B K3B K1B 54.76(10) . 1_655 ? N4B K3B N1B 84.28(15) . 2_665 ? N4B K3B N2B 86.92(15) . 1_655 ? N4B K3B C2B 107.23(16) . 1_655 ? N4B K3B C3B 74.01(15) . 2_665 ? N4B K3B C3B 147.87(15) . 1_655 ? N4B K3B N3B 143.94(15) . 1_655 ? N4B K3B N3B 76.07(15) . 2_665 ? N4B K3B N6B 77.37(18) . 2_666 ? N4B K3B C7B 112.8(2) . 2_666 ? N4B K3B N7B 135.7(2) . 2_666 ? N6B K3B K1B 42.30(14) 2_666 1_655 ? N6B K3B N1B 115.32(16) 2_666 2_665 ? N6B K3B N2B 73.58(17) 2_666 1_655 ? N6B K3B C2B 83.97(16) 2_666 1_655 ? N6B K3B C3B 123.54(18) 2_666 1_655 ? N6B K3B C3B 149.80(19) 2_666 2_665 ? N6B K3B N3B 139.79(18) 2_666 2_665 ? N6B K3B N3B 138.24(18) 2_666 1_655 ? N6B K3B C7B 73.5(2) 2_666 2_666 ? N6B K3B N7B 84.5(2) 2_666 2_666 ? C7B K3B K1B 115.08(18) 2_666 1_655 ? C7B K3B N1B 58.1(2) 2_666 2_665 ? C7B K3B N2B 136.2(2) 2_666 1_655 ? C7B K3B C2B 127.5(2) 2_666 1_655 ? C7B K3B C3B 127.05(19) 2_666 2_665 ? C7B K3B C3B 97.4(2) 2_666 1_655 ? C7B K3B N3B 88.5(2) 2_666 1_655 ? C7B K3B N3B 145.46(19) 2_666 2_665 ? C7B K3B N7B 23.0(2) 2_666 2_666 ? N7B K3B K1B 126.00(19) 2_666 1_655 ? N7B K3B N1B 67.6(2) 2_666 2_665 ? N7B K3B N2B 126.0(2) 2_666 1_655 ? N7B K3B C2B 110.6(2) 2_666 1_655 ? N7B K3B C3B 123.3(2) 2_666 2_665 ? N7B K3B C3B 74.6(2) 2_666 1_655 ? N7B K3B N3B 67.9(2) 2_666 1_655 ? N7B K3B N3B 135.1(2) 2_666 2_665 ? Mo1B C4B K1B 103.18(18) . 1_655 ? Mo1B C4B K4B 103.40(17) . 1_545 ? Mo1B C4B K4B 108.6(2) . 2_675 ? N4B C4B Mo1B 178.9(5) . . ? N4B C4B K1B 77.4(3) . 1_655 ? N4B C4B K4B 70.3(4) . 2_675 ? N4B C4B K4B 76.7(4) . 1_545 ? K4B C4B K1B 135.4(2) 1_545 1_655 ? K4B C4B K1B 104.31(13) 2_675 1_655 ? K4B C4B K4B 100.20(14) 1_545 2_675 ? K3B N4B K1B 82.95(13) . 1_655 ? K3B N4B K4B 110.59(18) . 2_675 ? K3B N4B K4B 97.73(17) . 1_545 ? C4B N4B K1B 83.5(4) . 1_655 ? C4B N4B K3B 158.5(4) . . ? C4B N4B K4B 89.8(4) . 2_675 ? C4B N4B K4B 82.5(3) . 1_545 ? K4B N4B K1B 140.94(17) 1_545 1_655 ? K4B N4B K1B 110.29(14) 2_675 1_655 ? K4B N4B K4B 105.95(14) 1_545 2_675 ? O1B K4B N1B 74.36(18) 2_576 2_675 ? O1B K4B C1B 90.55(18) 2_576 2_675 ? O1B K4B K2B 126.18(13) 2_576 1_565 ? O1B K4B C3B 109.37(17) 2_576 1_565 ? O1B K4B N3B 124.01(16) 2_576 1_565 ? O1B K4B C4B 75.85(16) 2_576 1_565 ? O1B K4B C4B 132.15(16) 2_576 2_675 ? O1B K4B N4B 143.11(15) 2_576 2_675 ? O1B K4B N4B 70.34(15) 2_576 1_565 ? O1B K4B N5B 129.85(19) 2_576 . ? O2B K4B O1B 72.9(2) 2_576 2_576 ? O2B K4B N1B 122.8(2) 2_576 2_675 ? O2B K4B C1B 142.1(2) 2_576 2_675 ? O2B K4B K2B 53.29(16) 2_576 1_565 ? O2B K4B C3B 76.02(19) 2_576 1_565 ? O2B K4B N3B 70.75(18) 2_576 1_565 ? O2B K4B C4B 109.29(18) 2_576 1_565 ? O2B K4B C4B 154.82(19) 2_576 2_675 ? O2B K4B N4B 138.0(2) 2_576 2_675 ? O2B K4B N4B 123.73(17) 2_576 1_565 ? O2B K4B N5B 83.15(19) 2_576 . ? N1B K4B C1B 20.60(17) 2_675 2_675 ? N1B K4B K2B 131.46(12) 2_675 1_565 ? N1B K4B C3B 160.27(16) 2_675 1_565 ? N1B K4B N3B 161.31(15) 2_675 1_565 ? N1B K4B C4B 106.38(17) 2_675 1_565 ? N1B K4B C4B 73.98(16) 2_675 2_675 ? N1B K4B N4B 85.70(17) 2_675 1_565 ? N1B K4B N4B 93.87(17) 2_675 2_675 ? C1B K4B K2B 129.84(10) 2_675 1_565 ? C1B K4B C4B 53.41(17) 2_675 2_675 ? C3B K4B C1B 141.81(16) 1_565 2_675 ? C3B K4B K2B 62.87(9) 1_565 1_565 ? C3B K4B C4B 90.60(15) 1_565 2_675 ? N3B K4B C1B 142.04(16) 1_565 2_675 ? N3B K4B K2B 43.30(8) 1_565 1_565 ? N3B K4B C3B 20.71(12) 1_565 1_565 ? N3B K4B C4B 89.16(15) 1_565 2_675 ? N3B K4B C4B 77.75(15) 1_565 1_565 ? C4B K4B C1B 98.85(15) 1_565 2_675 ? C4B K4B K2B 101.67(10) 2_675 1_565 ? C4B K4B K2B 120.63(13) 1_565 1_565 ? C4B K4B C3B 57.76(15) 1_565 1_565 ? C4B K4B C4B 79.80(14) 1_565 2_675 ? N4B K4B C1B 78.99(15) 1_565 2_675 ? N4B K4B C1B 73.32(17) 2_675 2_675 ? N4B K4B K2B 88.01(10) 2_675 1_565 ? N4B K4B K2B 140.32(13) 1_565 1_565 ? N4B K4B C3B 77.79(15) 1_565 1_565 ? N4B K4B C3B 71.37(15) 2_675 1_565 ? N4B K4B N3B 69.36(15) 2_675 1_565 ? N4B K4B N3B 97.02(15) 1_565 1_565 ? N4B K4B C4B 20.71(15) 1_565 1_565 ? N4B K4B C4B 74.28(13) 2_675 1_565 ? N4B K4B C4B 72.37(12) 1_565 2_675 ? N4B K4B C4B 19.91(15) 2_675 2_675 ? N4B K4B N4B 74.05(14) 1_565 2_675 ? N5B K4B N1B 83.46(17) . 2_675 ? N5B K4B C1B 82.04(15) . 2_675 ? N5B K4B K2B 48.83(13) . 1_565 ? N5B K4B C3B 106.43(17) . 1_565 ? N5B K4B N3B 85.83(16) . 1_565 ? N5B K4B C4B 80.31(16) . 2_675 ? N5B K4B C4B 154.28(19) . 1_565 ? N5B K4B N4B 81.50(17) . 2_675 ? N5B K4B N4B 152.46(17) . 1_565 ? Mo1B C5B K1B 107.9(2) . 1_655 ? Mo1B C5B K2B 106.7(2) . 1_565 ? K2B C5B K1B 135.33(18) 1_565 1_655 ? N5B C5B Mo1B 177.5(6) . . ? N5B C5B K1B 72.4(4) . 1_655 ? N5B C5B K2B 74.4(4) . 1_565 ? K2B N5B K1B 148.6(2) 1_565 1_655 ? K4B N5B K1B 93.76(18) . 1_655 ? K4B N5B K2B 87.86(16) . 1_565 ? C5B N5B K1B 87.0(5) . 1_655 ? C5B N5B K2B 84.3(4) . 1_565 ? C5B N5B K4B 165.9(5) . . ? N6B C6B Mo1B 175.3(6) . . ? K1B N6B K3B 93.79(19) 2_566 2_666 ? C6B N6B K1B 140.5(5) . 2_566 ? C6B N6B K3B 125.3(5) . 2_666 ? K2B C7B Mo1B 72.15(17) 1_565 . ? K3B C7B Mo1B 102.8(2) 2_666 . ? K3B C7B K2B 160.1(4) 2_666 1_565 ? N7B C7B Mo1B 107.1(7) . . ? N7B C7B K2B 78.0(7) . 1_565 ? N7B C7B K3B 85.5(6) . 2_666 ? K2B N7B Mo1B 64.87(16) 1_565 . ? K2B N7B Mo1B 167.1(3) 2_566 . ? K2B N7B K2B 111.7(3) 1_565 2_566 ? K3B N7B Mo1B 90.3(2) 2_666 . ? K3B N7B K2B 149.1(4) 2_666 1_565 ? K3B N7B K2B 88.3(2) 2_666 2_566 ? C7B N7B Mo1B 58.8(6) . . ? C7B N7B K2B 79.6(6) . 1_565 ? C7B N7B K2B 108.7(7) . 2_566 ? C7B N7B K3B 71.5(6) . 2_666 ? 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 Mo1B C7B N7B K2B -176.4(2) . . . 2_566 ? Mo1B C7B N7B K2B -66.8(3) . . . 1_565 ? Mo1B C7B N7B K3B 102.0(3) . . . 2_666 ? K1B N1B C1B K2B 94.8(3) 2_575 . . 2_565 ? K1B N1B C1B K4B -95.1(3) 2_575 . . 2_675 ? K1B N2B C2B K2B -90.9(8) . . . 1_565 ? K1B N2B C2B K2B 164.7(8) . . . 2_565 ? K1B N2B C2B K3B 66.4(8) . . . 1_455 ? K1B C4B N4B K3B 51.3(10) 1_655 . . . ? K1B C4B N4B K4B -110.46(12) 1_655 . . 2_675 ? K1B C4B N4B K4B 143.43(14) 1_655 . . 1_545 ? K1B C5B N5B K2B -149.8(2) 1_655 . . 1_565 ? K1B C5B N5B K4B -93(2) 1_655 . . . ? K2B N1B C1B K1B -94.8(3) 2_565 . . 2_575 ? K2B N1B C1B K4B 170.1(2) 2_565 . . 2_675 ? K2B N2B C2B K2B 104.42(13) 2_565 . . 1_565 ? K2B N2B C2B K2B -104.42(13) 1_565 . . 2_565 ? K2B N2B C2B K3B -98.29(12) 2_565 . . 1_455 ? K2B N2B C2B K3B 157.29(16) 1_565 . . 1_455 ? K2B C5B N5B K1B 149.8(2) 1_565 . . 1_655 ? K2B C5B N5B K4B 56(2) 1_565 . . . ? K2B C7B N7B Mo1B 66.8(3) 1_565 . . . ? K2B C7B N7B K2B -109.5(4) 1_565 . . 2_566 ? K2B C7B N7B K3B 168.9(2) 1_565 . . 2_666 ? K3B N1B C1B K1B -177.8(4) 2_665 . . 2_575 ? K3B N1B C1B K2B -83.00(13) 2_665 . . 2_565 ? K3B N1B C1B K4B 87.06(15) 2_665 . . 2_675 ? K3B N2B C2B K2B 98.29(12) 1_455 . . 2_565 ? K3B N2B C2B K2B -157.29(16) 1_455 . . 1_565 ? K3B C3B N3B K2B 164.9(12) 2_665 . . . ? K3B C3B N3B K2B -86.1(10) 1_455 . . . ? K3B C3B N3B K3B 109.04(17) 1_455 . . 2_665 ? K3B C3B N3B K3B -109.04(17) 2_665 . . 1_455 ? K3B C3B N3B K4B -147.47(14) 1_455 . . 1_545 ? K3B C3B N3B K4B 103.49(15) 2_665 . . 1_545 ? K3B C7B N7B Mo1B -102.0(3) 2_666 . . . ? K3B C7B N7B K2B -168.9(2) 2_666 . . 1_565 ? K3B C7B N7B K2B 81.6(4) 2_666 . . 2_566 ? K4B N1B C1B K1B 95.1(3) 2_675 . . 2_575 ? K4B N1B C1B K2B -170.1(2) 2_675 . . 2_565 ? K4B C3B N3B K2B 61.4(10) 1_545 . . . ? K4B C3B N3B K3B 147.47(14) 1_545 . . 1_455 ? K4B C3B N3B K3B -103.49(15) 1_545 . . 2_665 ? K4B C4B N4B K1B 110.46(12) 2_675 . . 1_655 ? K4B C4B N4B K1B -143.43(14) 1_545 . . 1_655 ? K4B C4B N4B K3B 161.7(11) 2_675 . . . ? K4B C4B N4B K3B -92.2(11) 1_545 . . . ? K4B C4B N4B K4B 106.12(12) 1_545 . . 2_675 ? K4B C4B N4B K4B -106.12(12) 2_675 . . 1_545 ? _shelx_res_file ; TITL shelxt_a.res in P-1 7_cr2_a405nm_a.res created by SHELXL-2018/3 at 15:33:18 on 28-Feb-2022 REM transformed to space group : REM Old TITL shelxt in P -1 REM SHELXT solution in P-1 REM R1 0.144, Rweak 0.007, Alpha 0.048, Orientation as input REM Formula found by SHELXT: Mo K4 C7 N2 O7 CELL 0.6889 9.6002 9.6496 9.7097 65.687 87.767 88.774 ZERR 2 0.0009 0.0011 0.0008 0.009 0.008 0.01 LATT 1 SFAC C K Mo N O DISP C 0.003 0.002 10.848 DISP K 0.203 0.25 967.432 DISP Mo -1.888 0.665 2621.733 DISP N 0.006 0.003 18.337 DISP O 0.011 0.006 30.192 UNIT 14 8 2 14 4 SIMU 0.001 0.002 2 K1C K1B L.S. 50 PLAN 55 SIZE 0.01 0.03 0.04 TEMP -243.1(10) CONF BIND Mo1B C7B BIND Mo1B N7B list 4 MORE -1 BOND $H fmap 2 acta SHEL 99999 0.75 REM REM REM WGHT 0.088800 FVAR 0.40793 PART 1 MO1B 3 0.246186 0.681557 0.157868 11.00000 0.00835 0.01386 = 0.03208 -0.01175 -0.00381 -0.00018 K1B 2 -0.355685 0.826075 0.287042 10.77857 0.01532 0.02599 = 0.03799 -0.01499 0.00244 -0.00130 O1B 5 -0.557225 0.738312 0.527012 11.00000 0.05461 0.05331 = 0.04904 -0.02822 -0.01346 -0.00383 O2B 5 -0.252605 0.874699 0.540662 11.00000 0.07991 0.05198 = 0.04484 -0.00609 0.00602 0.00158 N1B 4 0.267836 0.862500 -0.217496 11.00000 0.04125 0.04020 = 0.03440 -0.01425 -0.00099 0.00570 C1B 1 0.255497 0.797799 -0.086223 11.00000 0.01081 0.02278 = 0.04720 -0.02022 -0.00529 0.00309 K2B 2 0.054767 0.068834 0.215546 11.00000 0.01847 0.01737 = 0.03776 -0.01067 -0.00583 -0.00086 N2B 4 -0.080930 0.810004 0.149095 11.00000 0.01872 0.02245 = 0.04554 -0.01703 -0.00261 -0.00215 C2B 1 0.032469 0.764294 0.154939 11.00000 0.01730 0.01035 = 0.02512 -0.00848 -0.00266 -0.00133 C3B 1 0.169420 0.481517 0.135251 11.00000 0.00735 0.01716 = 0.02654 -0.00761 -0.00350 0.00257 N3B 4 0.128543 0.377864 0.119263 11.00000 0.01203 0.02049 = 0.02811 -0.00976 -0.00086 0.00009 K3B 2 0.844538 0.470877 0.224977 11.00000 0.01632 0.02600 = 0.03249 -0.01431 -0.00130 0.00174 C4B 1 0.460616 0.611227 0.144568 11.00000 0.01202 0.01537 = 0.02502 -0.00900 0.00168 -0.00457 N4B 4 0.573647 0.574986 0.135009 11.00000 0.02349 0.02345 = 0.02739 -0.01182 -0.00083 -0.00676 K4B 2 0.435031 1.255554 0.221445 11.00000 0.01665 0.02035 = 0.03872 -0.01478 -0.00403 -0.00173 C5B 1 0.322335 0.890489 0.162004 11.00000 0.01236 0.02147 = 0.04331 -0.02076 -0.00317 0.00308 N5B 4 0.364867 1.004908 0.158609 11.00000 0.01682 0.02578 = 0.07011 -0.02717 0.00279 -0.00124 C6B 1 0.253993 0.545344 0.398790 11.00000 0.02812 0.03110 = 0.03388 -0.02115 0.00719 -0.00495 N6B 4 0.265558 0.466243 0.526642 11.00000 0.04384 0.04188 = 0.03807 -0.02134 -0.00299 0.00202 C7B 1 0.152070 0.814642 0.509813 11.00000 0.05588 0.04531 = 0.05134 -0.02164 -0.00211 -0.00044 N7B 4 0.028684 0.809065 0.528849 11.00000 0.06473 0.07051 = 0.06053 -0.00710 0.00489 -0.00287 PART 3 K1C 2 -0.353421 0.839803 0.215758 10.22143 0.01614 0.02447 = 0.03860 -0.01617 0.00258 -0.00257 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.1679, GooF = S = 1.032, Restrained GooF = 1.032 for all data REM R1 = 0.0621 for 2863 Fo > 4sig(Fo) and 0.0816 for all 3915 data REM 199 parameters refined using 6 restraints END WGHT 0.0888 0.0000 REM Highest difference peak 3.640, deepest hole -0.966, 1-sigma level 0.195 Q1 1 0.3032 0.5066 0.1785 11.00000 0.05 3.64 Q2 1 0.2149 0.6705 0.2362 11.00000 0.05 2.94 Q3 1 0.1870 0.8625 0.1445 11.00000 0.05 2.85 Q4 1 0.1119 0.8812 0.2344 11.00000 0.05 1.45 Q5 1 0.4856 1.0740 0.2359 11.00000 0.05 1.27 Q6 1 0.8987 0.2763 0.2539 11.00000 0.05 1.15 Q7 1 -0.2862 1.0126 0.5589 11.00000 0.05 1.01 Q8 1 -0.2952 0.6708 0.2214 11.00000 0.05 0.99 Q9 1 -0.4163 1.0050 0.2470 11.00000 0.05 0.98 Q10 1 0.7815 0.6595 0.2026 11.00000 0.05 0.88 Q11 1 -0.0070 0.2544 0.1996 11.00000 0.05 0.87 Q12 1 0.3797 1.4331 0.2104 11.00000 0.05 0.83 Q13 1 0.8203 0.3907 0.2960 11.00000 0.05 0.82 Q14 1 -0.1432 0.8479 0.5411 11.00000 0.05 0.81 Q15 1 0.1011 0.0806 0.1420 11.00000 0.05 0.79 Q16 1 -0.6542 0.7899 0.5224 11.00000 0.05 0.79 Q17 1 -0.4048 0.8675 0.1883 11.00000 0.05 0.72 Q18 1 -0.3212 0.8563 0.1838 11.00000 0.05 0.68 Q19 1 -0.0345 0.6405 0.1670 11.00000 0.05 0.63 Q20 1 0.0185 0.7149 0.5163 11.00000 0.05 0.63 Q21 1 0.3057 0.6422 0.1808 11.00000 0.05 0.62 Q22 1 -0.0864 0.8341 0.4760 11.00000 0.05 0.60 Q23 1 0.0458 0.7398 0.4827 11.00000 0.05 0.56 Q24 1 0.3902 0.5198 0.2349 11.00000 0.05 0.56 Q25 1 0.2450 0.7574 0.0202 11.00000 0.05 0.55 Q26 1 0.1407 0.7071 0.4038 11.00000 0.05 0.54 Q27 1 0.1766 0.3796 0.1344 11.00000 0.05 0.53 Q28 1 0.3910 1.0171 0.0764 11.00000 0.05 0.53 Q29 1 0.0447 0.8145 0.1806 11.00000 0.05 0.52 Q30 1 -0.0669 0.8410 0.0616 11.00000 0.05 0.51 Q31 1 -0.0333 0.6849 0.4860 11.00000 0.05 0.51 Q32 1 0.1749 0.9523 -0.1078 11.00000 0.05 0.51 Q33 1 0.4188 0.6219 0.2013 11.00000 0.05 0.51 Q34 1 0.4408 0.8191 0.1643 11.00000 0.05 0.50 Q35 1 -0.1795 0.8771 0.4446 11.00000 0.05 0.49 Q36 1 0.2730 0.7873 -0.1374 11.00000 0.05 0.48 Q37 1 0.0018 0.5831 0.4984 11.00000 0.05 0.48 Q38 1 0.1907 0.6139 0.5166 11.00000 0.05 0.48 Q39 1 0.1416 0.4879 0.2066 11.00000 0.05 0.47 Q40 1 0.4351 1.1666 0.3892 11.00000 0.05 0.47 Q41 1 0.2515 0.6033 0.4435 11.00000 0.05 0.47 Q42 1 -0.4927 0.9128 0.4777 11.00000 0.05 0.47 Q43 1 0.3277 1.0216 0.1494 11.00000 0.05 0.46 Q44 1 -0.0015 0.0857 0.2059 11.00000 0.05 0.46 Q45 1 0.3790 1.3140 0.1607 11.00000 0.05 0.46 Q46 1 0.4038 1.2757 0.1728 11.00000 0.05 0.46 Q47 1 0.1629 0.5338 0.1568 11.00000 0.05 0.46 Q48 1 0.2589 0.7934 0.2263 11.00000 0.05 0.45 Q49 1 -0.0411 0.8196 0.1021 11.00000 0.05 0.45 Q50 1 -0.2633 0.7906 0.3222 11.00000 0.05 0.44 Q51 1 -0.5697 0.6287 0.5287 11.00000 0.05 0.44 Q52 1 0.7592 0.5133 0.2161 11.00000 0.05 0.44 Q53 1 0.0971 0.4441 0.1544 11.00000 0.05 0.43 Q54 1 -0.6437 0.6292 0.5087 11.00000 0.05 0.43 Q55 1 0.2272 1.0022 -0.2341 11.00000 0.05 0.43 ; _shelx_res_checksum 93649 _shelx_hkl_file ; 13 0 -1 18.82 25.20 13 -1 -1 120.23 30.69 13 -2 -1 15.24 25.34 13 -2 -2 64.87 26.36 13 -3 -2 18.62 25.06 -12 -4 1 5.52 17.71 12 4 -1 8.22 24.28 -12 -3 1 7.99 17.45 12 3 -1 3.06 24.47 -12 -3 2 115.57 22.33 12 3 -2 48.26 27.03 -12 -2 1 13.69 16.46 12 2 -1 0.85 24.92 -12 -2 2 23.50 16.77 12 2 -2 15.41 24.25 12 2 -3 29.23 24.30 -12 -1 1 248.15 34.10 -12 -1 1 205.46 38.96 12 1 -1 195.17 38.64 -12 -1 2 5.03 15.65 12 1 -2 16.21 24.82 -12 -1 3 121.83 22.49 12 1 -3 88.89 29.80 -12 0 1 4.41 21.91 12 0 -1 -3.31 23.55 -12 0 2 8.42 14.94 12 0 -2 11.87 25.03 -12 0 3 104.93 21.27 12 0 -3 86.87 29.59 -12 0 4 51.73 17.36 12 0 -4 50.92 25.22 -12 1 1 5.71 23.28 12 -1 -1 4.57 23.30 -12 1 2 40.90 22.37 12 -1 -2 22.14 24.35 -12 1 3 187.72 29.57 12 -1 -3 185.64 36.07 -12 1 4 6.27 15.62 12 -1 -4 6.45 22.45 -12 2 1 130.41 27.70 12 -2 -1 80.94 28.42 -12 2 2 12.23 21.82 12 -2 -2 3.32 24.05 -12 2 3 50.33 22.22 12 -2 -3 26.49 23.40 -12 2 4 74.04 18.61 12 -2 -4 64.37 23.80 12 -3 -1 -8.13 23.45 12 -3 -2 2.07 23.43 12 -3 -3 28.36 24.36 -12 3 4 12.16 15.39 12 -3 -4 16.60 19.83 12 -4 -3 41.35 21.15 12 -4 -4 153.61 27.86 -11 -6 1 1.21 7.70 11 6 -1 8.60 24.74 -11 -5 1 241.68 38.77 11 5 -1 302.26 44.80 11 5 -2 -12.63 25.67 -11 -5 3 30.75 9.36 11 5 -3 34.39 25.88 -11 -4 1 12.16 17.16 11 4 -1 -5.03 24.30 -11 -4 2 13.06 17.56 11 4 -2 15.74 25.45 11 4 -3 44.69 25.78 11 4 -4 10.40 24.28 -11 -3 1 373.97 50.18 11 3 -1 340.80 53.30 -11 -3 2 34.85 17.33 11 3 -2 9.80 22.80 -11 -3 3 27.15 18.19 11 3 -3 19.22 25.08 11 3 -4 39.81 25.03 -11 -2 1 105.49 21.35 11 2 -1 69.15 27.06 -11 -2 2 21.86 16.42 11 2 -2 18.10 22.65 -11 -2 3 100.81 21.35 11 2 -3 81.79 27.81 -11 -2 4 198.45 30.51 11 2 -4 176.11 36.19 11 2 -5 -9.45 21.04 -11 -1 1 38.49 16.15 11 1 -1 14.14 23.72 -11 -1 2 5.58 14.57 11 1 -2 -6.03 23.28 -11 -1 3 174.42 29.05 11 1 -3 191.97 35.78 -11 -1 4 12.17 15.44 11 1 -4 30.46 24.56 -11 -1 5 63.20 18.49 11 1 -5 46.03 22.71 -11 0 1 123.13 23.14 -11 0 1 158.50 29.66 11 0 -1 122.39 29.44 -11 0 2 68.21 17.27 11 0 -2 24.59 24.17 -11 0 3 3.62 14.66 11 0 -3 18.21 24.26 -11 0 4 97.91 21.42 11 0 -4 126.54 28.69 -11 0 5 12.70 15.88 11 0 -5 1.79 20.76 11 0 -6 -10.39 17.48 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162.00 26.30 0 3 -6 164.02 24.39 0 -3 7 40.46 15.81 0 3 -7 77.17 10.70 0 3 -7 70.27 11.75 0 3 -7 95.50 15.07 0 -3 8 -1.43 24.72 0 3 -8 -2.63 4.61 0 3 -8 -6.09 6.29 0 3 -8 8.24 13.81 0 3 -8 3.66 10.16 0 -3 9 60.40 29.90 0 3 -9 30.40 7.78 0 3 -9 17.86 11.28 0 3 -10 11.23 6.68 0 3 -10 4.86 13.48 0 3 -10 16.67 11.45 0 -2 1 152.54 20.41 0 -2 1 134.51 18.81 0 -2 1 147.52 20.78 0 -2 1 171.36 19.40 0 -2 1 156.42 22.62 0 -2 1 177.87 20.69 0 2 -1 140.74 18.77 0 2 -1 142.93 19.11 0 2 -1 182.64 21.49 0 2 -1 143.67 21.84 0 2 -1 200.02 19.61 0 -2 2 210.40 31.77 0 -2 2 295.84 31.48 0 2 -2 242.90 30.50 0 2 -2 230.97 33.03 0 -2 3 289.93 38.51 0 -2 3 336.62 38.58 0 -2 3 348.86 44.18 0 2 -3 270.67 37.81 0 2 -3 329.64 39.31 0 -2 4 270.97 31.32 0 -2 4 236.85 37.39 0 2 -4 227.22 29.51 0 2 -4 218.70 30.17 0 2 -4 249.88 33.03 0 2 -4 265.82 31.64 0 -2 5 -1.93 7.21 0 -2 5 13.50 9.45 0 -2 5 0.90 19.80 0 2 -5 4.55 4.03 0 2 -5 4.60 5.33 0 2 -5 13.12 11.14 0 2 -5 13.64 8.22 0 -2 6 61.50 14.81 0 -2 6 36.61 23.44 0 2 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267.43 37.06 0 2 8 -4.51 13.64 0 2 8 -13.18 27.70 0 -2 -8 1.35 4.86 0 -2 -8 0.53 6.45 0 -2 -8 7.50 12.31 0 -2 -8 -5.37 12.35 0 -2 -9 18.71 5.91 0 -2 -9 4.41 13.33 0 -2 -9 26.96 13.22 0 2 10 16.68 16.55 0 -2 -10 39.42 7.17 0 -2 -10 30.74 8.48 0 -2 -10 32.64 14.66 0 -2 -10 29.81 13.50 0 2 11 -1.53 16.72 0 -2 -11 11.98 5.08 0 -2 -11 2.86 6.88 0 -2 -11 -5.02 15.20 0 -2 -11 7.60 12.29 0 2 12 -6.09 16.99 0 -2 -12 0.88 4.70 0 -2 -12 5.22 6.81 0 -2 -12 -4.38 16.36 0 -2 -12 3.46 12.46 0 -2 -13 10.47 16.48 0 3 0 120.43 14.36 0 3 0 116.26 14.39 0 3 0 112.26 18.55 0 3 0 93.97 18.00 0 -3 0 134.11 17.39 0 -3 0 115.81 14.26 0 -3 0 113.66 15.47 0 -3 0 127.22 17.30 0 -3 0 102.76 14.65 0 -3 0 100.78 16.86 0 -3 0 106.89 16.53 0 3 1 136.31 15.60 0 3 1 147.24 22.80 0 -3 -1 125.54 16.38 0 -3 -1 115.18 15.20 0 -3 -1 122.08 15.15 0 -3 -1 138.41 16.62 0 -3 -1 136.18 16.83 0 -3 -1 121.38 15.46 0 -3 -1 107.69 16.55 0 -3 -1 116.40 17.36 0 3 2 156.43 19.59 0 3 2 192.18 22.55 0 -3 -2 139.65 20.12 0 -3 -2 154.90 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122.27 16.10 0 -3 -10 75.62 20.32 0 -3 -10 96.64 20.04 0 3 11 -3.32 16.64 0 -3 -11 3.45 5.03 0 -3 -11 4.20 6.74 0 -3 -11 -0.01 14.91 0 -3 -11 -0.01 12.60 0 3 12 29.25 18.21 0 -3 -12 42.71 7.00 0 -3 -12 34.24 8.93 0 -3 -12 12.49 16.09 0 -3 -12 8.57 13.50 0 3 13 17.04 18.62 0 -3 -13 11.66 6.95 0 -3 -13 8.41 16.17 0 4 0 61.33 8.97 0 4 0 66.97 8.93 0 4 0 69.60 11.34 0 4 0 36.28 15.94 0 4 0 94.36 15.29 0 -4 0 69.93 12.97 0 -4 0 71.59 8.81 0 -4 0 56.75 10.42 0 -4 0 81.78 11.95 0 -4 0 71.40 9.61 0 -4 0 67.58 14.02 0 -4 0 63.55 12.51 0 4 1 2.43 2.91 0 4 1 0.00 5.99 0 4 1 -0.56 13.09 0 4 1 5.00 12.96 0 -4 -1 1.42 5.08 0 -4 -1 1.73 1.77 0 -4 -1 -1.01 6.34 0 -4 -1 1.89 5.89 0 -4 -1 0.48 3.26 0 4 2 206.52 24.69 0 4 2 196.76 25.75 0 4 2 247.81 29.83 0 -4 -2 178.38 25.13 0 -4 -2 167.25 25.25 0 -4 -2 189.49 24.79 0 -4 -2 234.72 26.43 0 -4 -2 250.13 25.68 0 -4 -2 205.91 24.95 0 -4 -2 207.25 25.91 0 -4 -2 162.90 27.00 0 4 3 15.04 7.70 0 4 3 27.07 4.63 0 4 3 25.12 5.99 0 4 3 11.62 12.23 0 -4 -3 28.33 5.44 0 -4 -3 46.57 6.55 0 -4 -3 12.80 3.61 0 -4 -3 15.00 8.47 0 -4 -3 13.10 10.37 0 4 4 0.49 5.04 0 -4 -4 2.54 4.17 0 -4 -4 0.01 4.90 0 -4 -4 -2.50 8.67 0 -4 -4 4.86 10.80 0 4 5 53.40 7.71 0 4 5 47.86 8.45 0 4 5 69.21 14.50 0 -4 -5 42.46 7.95 0 -4 -5 59.92 11.78 0 -4 -5 61.36 12.67 0 4 6 48.92 7.88 0 4 6 46.80 8.68 0 4 6 81.07 14.97 0 -4 -6 54.11 8.13 0 -4 -6 52.55 8.79 0 -4 -6 50.73 12.20 0 -4 -6 50.90 12.27 0 4 7 10.45 5.05 0 4 7 11.48 5.70 0 4 7 16.61 13.35 0 -4 -7 25.03 5.50 0 -4 -7 16.69 6.30 0 -4 -7 10.25 11.24 0 -4 -7 6.35 10.97 0 4 8 103.74 15.32 0 4 8 94.14 13.42 0 4 8 97.35 13.83 0 4 8 59.81 20.56 0 -4 -8 92.14 13.31 0 -4 -8 101.29 13.98 0 -4 -8 74.16 17.56 0 -4 -8 90.41 17.80 0 4 9 129.41 20.23 0 -4 -9 117.52 16.31 0 -4 -9 126.00 17.18 0 -4 -9 109.33 21.20 0 -4 -9 112.99 20.64 0 4 10 6.90 16.44 0 -4 -10 17.40 5.47 0 -4 -10 8.69 6.88 0 -4 -10 0.53 13.40 0 -4 -10 -1.84 12.78 0 4 11 86.87 26.80 0 -4 -11 175.49 20.80 0 -4 -11 165.59 21.46 0 -4 -11 155.07 26.65 0 -4 -11 115.51 25.17 0 4 12 15.08 17.62 0 -4 -12 3.10 4.93 0 -4 -12 7.16 7.11 0 -4 -12 5.12 15.57 0 -4 -12 12.61 13.21 0 4 13 0.40 18.96 0 -4 -13 26.24 16.60 0 5 0 210.11 29.60 0 5 0 222.52 30.77 0 5 0 243.74 32.05 0 -5 0 191.91 31.83 0 -5 0 246.45 30.75 0 -5 0 268.54 29.50 0 -5 0 245.11 32.77 0 -5 0 251.67 31.71 0 5 1 1641.76 213.38 0 5 1 1672.59 211.07 0 5 1 1780.72 213.70 0 5 1 1760.36 212.86 0 -5 -1 1530.96 211.85 0 -5 -1 1648.93 210.81 0 -5 -1 1888.90 210.66 0 -5 -1 1791.55 211.30 0 -5 -1 1737.82 211.27 0 5 2 34.45 5.10 0 5 2 23.05 7.43 0 5 2 19.78 14.07 0 5 2 32.81 15.73 0 -5 -2 23.56 6.14 0 -5 -2 22.38 4.09 0 -5 -2 23.74 8.08 0 -5 -2 52.02 6.37 0 -5 -2 36.88 4.98 0 -5 -2 43.35 8.61 0 -5 -2 27.03 10.77 0 5 3 2220.47 254.79 0 5 3 2213.38 254.82 0 -5 -3 1770.35 254.04 0 -5 -3 2116.95 261.92 0 -5 -3 2212.40 255.90 0 -5 -3 2261.83 256.01 0 5 4 199.23 22.82 0 5 4 251.29 27.36 0 -5 -4 120.72 21.87 0 -5 -4 167.84 21.93 0 -5 -4 249.66 24.69 0 -5 -4 289.70 26.11 0 5 5 511.61 62.80 0 5 5 535.06 63.28 0 5 5 618.96 66.52 0 -5 -5 436.70 62.65 0 -5 -5 537.24 62.94 0 -5 -5 545.54 64.35 0 -5 -5 550.03 65.12 0 5 6 324.12 37.54 0 5 6 331.67 38.10 0 5 6 414.51 42.22 0 -5 -6 223.70 37.25 0 -5 -6 278.99 37.55 0 -5 -6 412.24 40.32 0 -5 -6 424.83 40.72 0 5 7 3.75 4.56 0 5 7 3.57 5.42 0 5 7 -2.81 14.06 0 -5 -7 -0.70 4.56 0 -5 -7 0.18 4.97 0 -5 -7 4.14 10.56 0 -5 -7 1.35 11.40 0 5 8 16.49 5.50 0 5 8 20.22 6.45 0 5 8 19.83 15.50 0 -5 -8 2.41 5.29 0 -5 -8 4.27 6.10 0 -5 -8 20.98 12.21 0 -5 -8 32.41 12.12 0 5 9 3.33 8.61 0 -5 -9 2.34 5.14 0 -5 -9 5.87 12.66 0 -5 -9 2.16 12.34 0 5 10 3.90 6.38 0 5 10 5.52 6.46 0 5 10 3.23 16.57 0 -5 -10 12.10 5.27 0 -5 -10 -0.70 13.70 0 -5 -10 -8.97 13.04 0 5 11 20.01 17.98 0 -5 -11 40.22 7.11 0 -5 -11 25.99 15.53 0 -5 -11 17.15 14.61 0 5 12 16.46 18.48 0 -5 -12 16.20 5.60 0 -5 -12 7.98 14.47 0 -5 -12 4.71 13.27 0 5 13 1.61 20.44 0 -5 -13 8.54 15.06 0 6 0 169.57 21.32 0 6 0 157.73 22.82 0 6 0 185.19 26.93 0 -6 0 163.48 22.65 0 -6 0 167.10 22.50 0 -6 0 180.67 25.78 0 -6 0 163.06 23.68 0 6 1 2.98 6.79 0 6 1 2.87 13.86 0 -6 -1 0.85 4.96 0 -6 -1 2.49 5.86 0 -6 -1 5.27 10.08 0 -6 -1 3.53 9.00 0 6 2 144.28 20.07 0 6 2 218.00 26.30 0 6 2 208.11 26.08 0 -6 -2 109.71 18.75 0 -6 -2 173.13 20.58 0 -6 -2 169.43 21.07 0 -6 -2 172.65 21.96 0 6 3 402.62 44.89 0 6 3 386.60 51.09 0 -6 -3 305.75 43.78 0 -6 -3 410.39 45.41 0 -6 -3 410.02 45.25 0 -6 -3 312.17 45.81 0 6 4 50.00 7.67 0 6 4 60.51 8.94 0 6 4 53.75 15.75 0 -6 -4 63.70 7.86 0 -6 -4 55.64 10.63 0 -6 -4 43.37 7.27 0 -6 -4 44.96 8.68 0 -6 -4 45.42 12.59 0 6 5 23.74 5.37 0 6 5 30.43 6.67 0 6 5 41.05 14.33 0 -6 -5 22.01 5.38 0 -6 -5 26.74 9.57 0 -6 -5 34.27 12.66 0 6 6 311.64 38.40 0 6 6 318.02 39.15 0 6 6 325.68 42.80 0 -6 -6 318.65 38.42 0 -6 -6 271.11 40.17 0 -6 -6 275.01 41.25 0 6 7 168.61 21.14 0 6 7 171.22 21.84 0 6 7 128.00 26.66 0 -6 -7 160.19 21.02 0 -6 -7 179.55 24.14 0 -6 -7 134.34 24.71 0 6 8 79.51 11.57 0 6 8 62.17 19.60 0 -6 -8 93.91 15.86 0 -6 -8 67.63 16.89 0 6 9 207.89 27.87 0 6 9 225.84 28.55 0 -6 -9 223.14 27.57 0 -6 -9 197.19 31.29 0 6 10 3.15 9.21 0 6 10 2.69 5.80 0 6 10 2.60 6.11 0 6 10 1.12 17.12 0 -6 -10 2.27 5.05 0 -6 -10 1.65 12.85 0 -6 -10 8.30 13.57 0 6 11 30.41 7.85 0 6 11 26.64 8.13 0 6 11 19.59 19.42 0 -6 -11 31.94 6.47 0 -6 -11 22.52 14.39 0 -6 -11 26.25 13.98 0 6 12 22.30 19.16 0 -6 -12 25.17 5.89 0 -6 -12 17.34 14.62 0 -6 -12 18.98 14.41 0 6 13 2.07 20.13 0 -6 -13 -1.12 13.69 0 7 0 10.43 7.90 0 7 0 -4.00 16.55 0 -7 0 -0.32 5.21 0 -7 0 2.09 6.65 0 -7 0 0.53 14.42 0 -7 0 0.13 9.96 0 7 1 225.19 28.61 0 7 1 246.64 32.92 0 -7 -1 208.81 26.68 0 -7 -1 201.91 27.64 0 -7 -1 212.63 30.56 0 -7 -1 203.28 29.36 0 7 2 121.95 19.08 0 7 2 164.94 24.90 0 -7 -2 140.97 17.69 0 -7 -2 151.48 19.39 0 -7 -2 119.37 20.53 0 -7 -2 129.50 20.83 0 7 3 -2.96 6.31 0 7 3 -3.22 16.90 0 7 3 -0.90 17.20 0 -7 -3 -0.66 3.79 0 -7 -3 -0.17 7.17 0 -7 -3 -0.51 8.36 0 -7 -3 3.67 10.10 0 7 4 149.86 19.89 0 7 4 181.44 25.88 0 -7 -4 135.83 18.62 0 -7 -4 146.85 20.79 0 -7 -4 140.33 20.17 0 -7 -4 176.25 23.19 0 7 5 122.47 15.86 0 7 5 105.37 16.69 0 7 5 143.91 23.37 0 -7 -5 130.35 15.72 0 -7 -5 141.90 18.53 0 -7 -5 103.77 16.66 0 -7 -5 97.93 19.66 0 7 6 13.35 5.41 0 7 6 18.90 6.78 0 7 6 16.57 16.85 0 -7 -6 29.78 5.26 0 -7 -6 20.51 9.70 0 -7 -6 9.18 12.90 0 7 7 218.47 26.24 0 7 7 183.77 26.93 0 7 7 173.54 32.08 0 -7 -7 222.86 26.10 0 -7 -7 207.12 28.70 0 -7 -7 158.45 29.19 0 7 8 121.05 16.46 0 7 8 106.66 23.92 0 -7 -8 130.91 19.79 0 7 9 -0.02 6.51 0 -7 -9 10.85 4.95 0 -7 -9 8.83 12.53 0 7 10 76.02 10.82 0 7 10 54.84 11.03 0 7 10 33.90 20.50 0 -7 -10 61.82 9.93 0 -7 -10 99.00 16.45 0 -7 -10 71.81 16.84 0 7 11 6.31 10.44 0 7 11 0.08 6.26 0 7 11 -2.43 6.74 0 7 11 2.56 18.33 0 -7 -11 -1.94 4.78 0 -7 -11 -0.18 11.88 0 -7 -11 2.79 13.30 0 7 12 14.67 6.91 0 7 12 5.75 7.32 0 7 12 -6.85 19.27 0 -7 -12 9.86 4.91 0 -7 -12 3.69 13.69 0 -7 -12 11.59 13.70 0 -7 -13 -2.27 13.52 0 -8 0 157.06 28.69 0 -8 0 159.20 24.12 0 -8 -1 2.99 6.79 0 -8 -1 4.83 14.56 0 -8 -1 4.09 11.41 0 8 2 33.35 9.10 0 -8 -2 21.89 4.91 0 -8 -2 30.42 8.33 0 -8 -2 34.99 13.27 0 -8 -2 20.84 11.81 0 8 3 4.49 6.72 0 8 3 -1.74 17.53 0 -8 -3 1.80 3.52 0 -8 -3 0.69 7.28 0 -8 -3 5.11 10.73 0 -8 -3 4.95 11.83 0 8 4 140.54 19.82 0 8 4 196.40 29.02 0 -8 -4 137.30 18.13 0 -8 -4 149.71 20.70 0 -8 -4 134.54 20.89 0 -8 -4 156.59 23.12 0 8 5 48.55 9.65 0 8 5 46.97 18.29 0 -8 -5 70.68 8.16 0 -8 -5 48.12 11.95 0 -8 -5 26.50 10.76 0 -8 -5 26.27 14.72 0 8 6 55.23 20.95 0 -8 -6 65.13 8.52 0 -8 -6 41.65 11.77 0 -8 -6 23.73 15.45 0 8 7 271.14 33.20 0 8 7 247.29 39.80 0 -8 -7 248.43 34.53 0 -8 -7 231.72 35.90 0 8 8 9.64 6.70 0 8 8 8.05 18.30 0 -8 -8 8.70 4.59 0 -8 -8 13.07 14.22 0 8 9 73.92 12.87 0 8 9 82.68 23.47 0 -8 -9 86.65 11.54 0 -8 -9 83.07 16.00 0 -8 -9 66.44 18.16 0 8 10 99.71 14.78 0 8 10 108.61 24.57 0 -8 -10 93.08 13.54 0 -8 -10 106.06 18.20 0 -8 -10 108.20 19.70 0 8 11 6.07 6.09 0 8 11 2.33 6.70 0 8 11 16.57 19.52 0 -8 -11 9.35 4.75 0 -8 -11 4.80 12.08 0 -8 -11 13.52 13.60 0 8 12 14.44 6.88 0 8 12 1.81 7.06 0 8 12 29.94 19.93 0 -8 -12 12.99 4.78 0 -8 -12 11.91 12.98 0 -8 -12 -3.62 14.03 0 -8 -13 77.65 17.73 0 9 0 -4.22 8.72 0 -9 0 18.22 20.23 0 9 1 139.51 20.21 0 -9 -1 147.21 20.20 0 -9 -1 119.81 22.03 0 9 2 116.45 16.61 0 -9 -2 76.52 20.38 0 -9 -2 108.33 19.24 0 9 3 4.96 7.64 0 -9 -3 -1.21 12.38 0 -9 -3 10.47 12.45 0 9 4 0.00 6.98 0 -9 -4 3.97 11.13 0 -9 -4 -2.25 12.74 0 9 5 92.00 14.31 0 -9 -5 99.88 19.07 0 9 6 124.10 18.43 0 9 6 163.07 27.24 0 9 6 146.90 31.26 0 -9 -6 127.82 16.60 0 9 7 37.82 8.73 0 9 7 67.99 22.70 0 -9 -7 26.06 11.07 0 9 8 32.02 9.28 0 -9 -8 50.03 7.10 0 -9 -8 25.79 12.15 0 -9 -8 32.87 15.59 0 9 9 211.36 27.00 0 9 9 290.92 38.50 0 -9 -9 180.63 25.46 0 -9 -9 215.56 29.24 0 -9 -9 262.65 31.37 0 9 10 124.66 17.44 0 9 10 228.09 30.40 0 -9 -10 111.91 15.92 0 -9 -10 150.59 20.73 0 -9 -10 82.55 21.27 0 9 11 24.96 8.30 0 9 11 7.86 21.03 0 -9 -11 29.51 5.83 0 -9 -11 25.32 12.40 0 -9 -11 10.59 14.14 0 9 12 180.39 25.49 0 9 12 180.54 23.96 0 9 12 148.11 32.53 0 -9 -12 170.93 22.12 0 -9 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9.20 0 -11 -3 50.51 19.11 0 11 4 18.21 8.40 0 -11 -4 20.28 8.40 0 11 5 -0.11 7.33 0 -11 -5 2.00 8.45 0 11 6 25.93 8.39 0 -11 -6 30.54 10.32 0 11 7 52.98 10.59 0 -11 -7 60.86 12.45 0 11 8 3.20 7.52 0 -11 -8 -0.18 9.80 0 11 9 33.16 8.93 0 11 9 27.35 23.84 0 -11 -9 35.27 11.72 0 11 10 115.86 16.82 0 11 10 61.81 27.38 0 -11 -10 122.31 19.24 0 11 11 -0.79 22.49 0 11 11 -5.55 28.91 0 -11 -11 0.48 11.07 0 -11 -11 -0.82 14.38 0 -12 0 64.71 28.84 0 12 1 4.78 9.14 0 -12 -1 0.01 24.02 0 12 2 167.48 24.37 0 -12 -2 205.37 33.96 0 12 3 111.54 17.10 0 -12 -3 106.16 16.67 0 12 4 34.30 9.89 0 -12 -4 46.96 10.05 0 12 5 131.56 19.67 0 -12 -5 143.01 20.21 0 12 6 83.76 14.26 0 -12 -6 98.81 15.39 0 12 7 28.35 8.86 0 -12 -7 23.39 10.57 0 12 8 94.56 15.37 0 -12 -8 113.20 17.63 0 12 9 56.75 11.25 0 -12 -9 63.49 13.49 0 -12 -10 17.99 11.34 0 -13 -4 32.06 9.41 0 -13 -5 0.33 7.49 0 -13 -6 0.95 8.37 0 -13 -7 69.39 13.61 0 -13 -8 81.97 15.10 1 -12 0 31.91 28.34 1 -11 0 72.49 27.49 -1 11 0 37.91 11.43 1 -11 1 50.78 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20.27 29.99 -9 -8 -3 10.79 15.55 -9 -8 -3 10.62 14.96 9 8 4 3.72 4.67 9 8 4 5.09 31.27 -9 -8 -4 3.34 14.68 -9 -8 -4 -1.32 14.87 9 8 5 60.24 9.42 9 8 5 38.35 33.28 -9 -8 -5 77.25 16.88 -9 -8 -5 57.37 18.29 9 8 6 35.65 6.73 9 8 6 22.71 31.97 -9 -8 -6 36.98 16.79 9 8 7 31.36 6.27 9 8 7 8.81 32.56 -9 -8 -7 23.44 16.92 9 8 8 92.13 13.20 9 8 8 76.72 37.78 -9 -8 -8 119.73 21.72 -9 -9 -1 189.70 27.34 9 9 2 100.37 14.17 -9 -9 -2 127.68 22.58 -9 -9 -2 97.83 15.26 -9 -9 -2 102.56 17.51 -9 -9 -2 109.71 21.17 9 9 3 77.73 11.37 -9 -9 -3 72.83 19.10 -9 -9 -3 77.25 19.32 9 9 4 258.40 33.01 9 9 4 348.08 49.95 -9 -9 -4 256.63 38.71 -9 -9 -4 262.52 37.74 9 9 5 89.69 13.03 9 9 5 102.50 35.93 -9 -9 -5 108.83 19.44 -9 -9 -5 96.39 21.12 9 9 6 38.81 7.32 9 9 6 33.47 33.98 -9 -9 -6 50.76 13.35 -9 -9 -6 22.42 17.38 9 9 7 223.87 46.38 -9 -9 -7 219.35 31.51 9 10 6 15.16 33.52 10 -5 4 7.66 38.08 10 -4 4 11.91 34.93 10 -4 5 104.46 39.83 10 -3 0 17.20 21.83 -10 3 0 27.48 19.34 -10 3 -1 157.29 28.26 -10 3 -2 -3.09 19.14 10 -3 3 140.45 40.17 -10 3 -3 172.68 30.56 10 -3 4 71.92 38.63 -10 3 -4 126.85 26.35 10 -3 5 0.91 33.42 -10 3 -5 -7.58 20.61 10 -3 6 50.66 36.17 -10 3 -6 67.20 22.17 10 -2 0 14.43 22.86 -10 2 0 0.51 21.36 10 -2 1 13.57 23.26 -10 2 -1 19.22 19.81 10 -2 2 7.01 25.42 -10 2 -2 3.70 21.15 10 -2 3 130.84 35.59 -10 2 -3 123.30 26.67 10 -2 4 7.62 30.49 -10 2 -4 24.91 20.87 10 -2 5 -13.95 34.25 -10 2 -5 1.50 20.74 10 -2 6 35.92 36.35 -10 2 -6 75.89 23.93 10 -2 7 -4.75 35.71 10 -1 0 16.18 22.30 -10 1 0 7.90 22.58 10 -1 1 189.88 35.43 -10 1 -1 163.38 32.89 10 -1 2 32.88 26.16 -10 1 -2 15.16 20.06 10 -1 3 11.12 27.40 10 -1 3 -3.37 27.01 -10 1 -3 12.63 20.00 10 -1 4 68.75 30.92 -10 1 -4 35.81 20.82 10 -1 5 39.94 33.43 -10 1 -5 56.05 22.05 10 -1 6 30.85 32.56 -10 1 -6 25.95 21.30 10 -1 7 -14.71 32.62 -10 1 -7 14.93 22.27 10 0 0 1012.26 142.99 -10 0 0 1280.36 147.89 10 0 1 336.25 47.40 -10 0 -1 248.08 44.64 10 0 2 100.22 32.95 -10 0 -2 154.28 28.28 10 0 3 569.09 76.23 -10 0 -3 518.06 72.65 10 0 4 17.53 27.90 -10 0 -4 -3.36 20.29 10 0 5 70.97 30.89 10 0 5 50.62 29.78 -10 0 -5 36.44 20.41 10 0 6 64.99 30.94 -10 0 -6 37.96 22.23 10 0 7 5.89 29.96 -10 0 -7 -7.07 21.81 10 1 0 41.67 24.80 -10 -1 0 40.11 15.65 -10 -1 0 41.51 21.01 10 1 1 25.28 26.16 -10 -1 -1 25.80 23.09 10 1 2 35.87 29.61 -10 -1 -2 44.28 24.05 10 1 3 228.42 38.70 -10 -1 -3 136.70 30.85 10 1 4 36.89 29.82 -10 -1 -4 48.53 22.66 10 1 5 253.28 44.72 -10 -1 -5 233.62 38.35 10 1 6 298.54 51.73 -10 -1 -6 299.46 45.20 10 1 7 31.78 28.97 -10 -1 -7 12.13 20.59 10 1 8 291.90 52.08 10 2 0 102.43 28.66 -10 -2 0 128.42 22.80 10 2 1 388.07 58.47 -10 -2 -1 381.99 51.99 -10 -2 -1 383.98 55.92 10 2 2 269.64 46.49 -10 -2 -2 261.24 42.89 10 2 3 16.94 28.28 -10 -2 -3 26.12 20.56 10 2 4 285.53 56.62 -10 -2 -4 424.24 53.77 10 2 5 285.56 48.04 -10 -2 -5 252.58 41.26 10 2 6 53.61 32.68 -10 -2 -6 30.15 20.41 10 2 7 120.16 39.25 -10 -2 -7 170.93 29.72 10 2 8 13.74 33.16 -10 -2 -8 24.82 20.96 10 3 0 24.53 24.26 -10 -3 0 19.93 16.68 10 3 1 -7.16 25.38 -10 -3 -1 5.23 15.79 -10 -3 -1 4.19 19.32 10 3 2 -0.02 28.75 -10 -3 -2 8.01 14.87 -10 -3 -2 -5.16 21.59 10 3 3 13.65 28.85 -10 -3 -3 39.42 23.56 10 3 4 213.19 41.77 -10 -3 -4 232.05 37.86 10 3 5 3.06 28.72 -10 -3 -5 -4.58 22.09 10 3 6 114.30 37.01 -10 -3 -6 162.28 29.79 10 3 7 240.76 43.45 -10 -3 -7 159.05 31.50 10 3 8 7.92 32.48 -10 -3 -8 -1.10 20.08 10 3 9 12.37 34.08 10 4 0 -15.12 25.10 -10 -4 0 -0.72 16.19 10 4 1 15.98 28.19 -10 -4 -1 6.69 16.05 10 4 2 166.83 36.33 -10 -4 -2 159.33 26.03 -10 -4 -2 127.91 31.33 10 4 3 21.47 28.64 -10 -4 -3 24.56 22.45 10 4 4 10.86 29.75 -10 -4 -4 16.53 21.73 10 4 5 90.88 33.20 -10 -4 -5 93.12 24.53 10 4 6 0.00 31.76 -10 -4 -6 35.51 20.92 10 4 7 13.55 30.58 -10 -4 -7 -8.72 20.75 10 4 8 25.33 32.80 -10 -4 -8 30.31 20.81 10 4 9 44.49 35.17 10 5 0 38.25 26.81 -10 -5 0 63.77 18.79 -10 -5 0 17.39 13.92 10 5 1 426.66 60.61 -10 -5 -1 388.32 54.31 -10 -5 -1 400.67 53.22 10 5 2 149.87 33.09 -10 -5 -2 67.89 20.90 -10 -5 -2 92.10 25.72 -10 -5 -2 124.26 20.66 10 5 3 367.65 60.67 -10 -5 -3 403.42 53.95 -10 -5 -3 422.72 58.72 10 5 4 370.15 55.24 -10 -5 -4 324.08 50.53 10 5 5 14.64 31.53 -10 -5 -5 8.23 21.50 10 5 6 158.18 40.09 -10 -5 -6 151.63 29.79 10 5 7 43.55 32.68 -10 -5 -7 18.43 20.19 10 5 8 3.16 32.85 -10 -5 -8 3.55 19.43 10 6 0 67.89 27.54 -10 -6 0 50.96 18.15 -10 -6 0 43.21 15.87 10 6 1 0.51 28.07 -10 -6 -1 0.46 16.21 -10 -6 -1 1.99 13.65 10 6 2 25.64 29.13 -10 -6 -2 29.86 17.04 -10 -6 -2 31.27 22.87 -10 -6 -2 13.12 14.77 10 6 3 187.01 35.04 -10 -6 -3 109.59 21.78 -10 -6 -3 84.25 29.31 -10 -6 -3 96.94 20.68 10 6 4 30.15 30.40 -10 -6 -4 30.61 23.01 -10 -6 -4 52.77 16.65 10 6 5 -0.01 30.34 -10 -6 -5 -12.95 21.56 -10 -6 -5 -5.66 15.35 10 6 6 83.14 34.29 -10 -6 -6 83.30 23.73 10 6 7 89.66 38.47 -10 -6 -7 157.87 28.80 10 6 8 -3.88 34.32 -10 -6 -8 2.20 20.03 10 7 0 57.78 8.71 10 7 0 53.30 26.75 -10 -7 0 59.90 19.02 -10 -7 0 51.33 10.54 -10 -7 0 62.31 13.23 -10 -7 0 47.81 16.40 10 7 1 42.15 7.05 10 7 1 41.31 29.66 -10 -7 -1 39.65 17.35 -10 -7 -1 24.46 16.08 10 7 2 108.53 14.24 10 7 2 99.30 33.14 -10 -7 -2 137.05 22.64 -10 -7 -2 97.94 27.15 -10 -7 -2 72.36 20.73 10 7 3 17.26 30.84 -10 -7 -3 19.97 16.40 -10 -7 -3 27.68 23.05 -10 -7 -3 13.18 15.26 10 7 4 70.97 32.45 -10 -7 -4 91.94 20.35 -10 -7 -4 87.46 27.91 -10 -7 -4 90.16 19.97 10 7 5 27.41 33.17 -10 -7 -5 90.39 24.95 -10 -7 -5 85.56 20.38 10 7 6 0.03 30.85 -10 -7 -6 -4.97 20.07 -10 -7 -6 8.90 16.08 10 7 7 124.69 37.17 -10 -7 -7 113.46 26.75 -10 -7 -7 80.62 21.14 -10 -7 -8 39.11 23.36 -10 -7 -8 19.25 16.77 -10 -8 0 40.70 13.09 10 8 1 4.11 4.80 -10 -8 -1 3.69 6.89 -10 -8 -1 1.09 9.93 10 8 2 23.67 5.69 10 8 2 26.49 30.17 -10 -8 -2 33.82 16.85 -10 -8 -2 15.84 22.03 -10 -8 -2 29.80 16.02 10 8 3 21.67 5.68 10 8 3 16.42 30.24 -10 -8 -3 51.25 17.21 -10 -8 -3 11.07 14.96 10 8 4 4.63 4.67 10 8 4 22.83 31.74 -10 -8 -4 22.02 15.81 -10 -8 -4 2.69 15.74 10 8 5 23.79 32.74 -10 -8 -5 96.27 18.57 -10 -8 -5 43.27 18.29 10 8 6 8.16 32.31 -10 -8 -6 1.85 15.55 10 9 4 -6.32 31.08 10 9 5 66.53 33.65 -11 3 -1 71.39 21.75 -11 3 -2 102.33 25.48 -11 3 -3 0.31 20.04 11 -3 4 7.06 31.21 -11 3 -4 1.43 19.77 11 -3 5 -0.05 33.16 -11 3 -5 -5.49 20.81 11 -2 0 240.89 42.25 -11 2 0 297.94 44.08 11 -2 1 282.22 48.08 -11 2 -1 339.89 46.93 -11 2 -2 2.38 20.10 -11 2 -3 221.89 36.56 11 -2 4 48.35 30.97 -11 2 -4 33.83 20.28 11 -2 5 10.86 33.47 -11 2 -5 9.71 21.37 11 -2 6 11.61 32.83 11 -1 0 16.23 23.39 -11 1 0 50.79 24.21 11 -1 1 38.82 25.29 -11 1 -1 60.77 24.12 11 -1 2 13.30 26.46 -11 1 -2 16.65 20.23 11 -1 3 53.04 29.52 -11 1 -3 130.74 25.39 -11 1 -4 192.09 33.61 11 -1 5 0.48 28.60 -11 1 -5 6.00 19.63 11 -1 6 125.00 37.50 11 0 0 3.57 23.35 -11 0 0 1.00 22.54 11 0 1 8.87 25.01 -11 0 -1 2.87 21.51 11 0 2 74.15 30.02 -11 0 -2 117.73 26.99 11 0 3 28.63 29.66 -11 0 -3 50.43 22.54 11 0 4 91.63 31.65 -11 0 -4 72.58 24.95 -11 0 -5 184.73 33.02 -11 0 -6 -15.60 21.83 11 1 0 11.69 23.46 -11 -1 0 0.54 21.40 11 1 1 6.99 25.16 -11 -1 -1 5.83 23.75 11 1 2 56.50 29.93 -11 -1 -2 80.00 26.97 11 1 3 -14.85 28.35 -11 -1 -3 -7.74 21.46 11 1 4 108.54 33.82 -11 -1 -4 135.82 28.46 11 1 5 55.26 31.92 -11 -1 -5 73.40 23.73 11 1 6 3.07 29.74 -11 -1 -6 9.80 18.98 11 2 0 143.77 32.06 -11 -2 0 125.26 24.42 -11 -2 0 127.08 29.38 11 2 1 -9.44 25.86 -11 -2 -1 -2.05 22.56 11 2 2 93.26 31.67 -11 -2 -2 111.90 27.85 11 2 3 84.77 32.92 -11 -2 -3 113.49 26.91 11 2 4 -3.25 29.71 -11 -2 -4 -4.69 19.93 11 2 5 31.06 31.33 -11 -2 -5 17.76 22.01 11 2 6 55.96 32.81 -11 -2 -6 58.21 23.08 11 2 7 34.98 32.51 11 3 0 64.15 26.23 -11 -3 0 37.02 17.58 -11 -3 -1 435.97 58.74 -11 -3 -1 439.63 63.20 11 3 2 489.46 72.42 -11 -3 -2 511.99 71.43 11 3 3 30.37 31.16 -11 -3 -3 78.65 26.81 11 3 4 263.48 46.26 -11 -3 -4 243.92 40.22 11 3 5 24.35 29.56 -11 -3 -5 25.14 21.97 11 3 6 43.12 31.45 -11 -3 -6 29.79 20.80 11 3 7 30.97 32.27 11 3 8 0.00 31.95 11 4 0 46.41 26.48 -11 -4 0 93.76 20.79 11 4 1 70.16 29.90 -11 -4 -1 80.70 19.85 -11 -4 -1 65.84 25.14 11 4 2 -0.71 27.61 -11 -4 -2 4.22 23.47 11 4 3 37.88 30.41 -11 -4 -3 29.33 25.05 11 4 4 84.01 33.20 -11 -4 -4 116.79 27.31 11 4 5 25.44 30.01 -11 -4 -5 31.51 21.48 11 4 6 4.72 30.02 -11 -4 -6 42.06 21.61 11 4 7 335.13 56.93 11 5 0 154.11 35.10 -11 -5 0 184.79 29.58 11 5 1 3.24 27.10 -11 -5 -1 10.21 16.83 -11 -5 -1 12.30 22.76 11 5 2 393.74 62.35 -11 -5 -2 388.03 54.65 -11 -5 -2 453.86 60.72 11 5 3 312.72 52.36 -11 -5 -3 326.28 50.27 11 5 4 5.16 29.91 -11 -5 -4 7.39 22.48 11 5 5 293.07 50.37 -11 -5 -5 277.17 43.67 11 5 6 342.86 57.75 -11 -5 -6 355.50 50.93 11 5 7 1.67 32.51 11 6 0 85.46 28.38 -11 -6 0 75.34 20.59 11 6 1 45.28 28.46 -11 -6 -1 38.23 17.65 11 6 2 5.24 28.53 -11 -6 -2 -7.87 16.16 -11 -6 -2 2.13 23.32 11 6 3 10.66 29.12 -11 -6 -3 26.53 16.62 -11 -6 -3 10.82 23.82 11 6 4 31.93 30.58 -11 -6 -4 39.17 24.38 11 6 5 163.91 37.98 -11 -6 -5 120.40 28.81 11 6 6 40.50 32.55 -11 -6 -6 64.27 24.10 11 7 0 51.85 27.39 -11 -7 0 44.84 12.58 11 7 1 15.18 26.94 -11 -7 -1 3.76 14.49 11 7 2 0.61 28.83 -11 -7 -2 5.08 16.49 -11 -7 -2 -6.50 23.50 -11 -7 -2 2.87 14.95 11 7 3 54.05 30.01 -11 -7 -3 34.30 17.37 -11 -7 -3 40.49 25.10 -11 -7 -3 28.66 16.05 11 7 4 62.74 31.26 -11 -7 -4 32.08 26.20 11 7 5 -6.93 30.38 -11 -7 -5 11.59 23.62 12 -2 0 52.98 27.04 -12 2 0 72.76 25.31 -12 2 -1 36.18 22.08 -12 2 -2 111.75 26.64 -12 2 -3 161.93 30.70 12 -1 0 0.00 23.09 -12 1 0 -3.12 24.07 12 -1 1 -5.19 24.66 -12 1 -1 9.07 21.54 12 -1 2 89.64 29.50 -12 1 -2 92.03 26.34 -12 1 -3 47.73 22.11 -12 1 -4 33.19 22.40 12 0 0 142.80 33.35 -12 0 0 175.86 35.03 12 0 1 153.57 32.30 -12 0 -1 116.34 30.24 12 0 2 12.03 26.99 -12 0 -2 11.18 22.18 12 0 3 67.84 32.30 -12 0 -3 98.33 26.20 12 0 4 67.49 30.60 -12 0 -4 20.80 22.41 12 1 0 224.46 39.72 -12 -1 0 233.94 40.37 12 1 1 98.85 30.20 -12 -1 -1 125.38 31.15 12 1 2 327.99 56.81 -12 -1 -2 425.64 56.13 12 1 3 26.12 29.76 -12 -1 -3 10.11 23.67 12 1 4 71.33 31.58 -12 -1 -4 87.15 24.67 12 1 5 70.66 33.00 12 2 0 0.20 23.25 -12 -2 0 9.35 21.32 12 2 1 44.09 28.35 -12 -2 -1 47.02 25.64 12 2 2 25.71 27.06 -12 -2 -2 24.56 24.44 12 2 3 12.57 29.10 -12 -2 -3 29.94 22.32 12 2 4 14.63 29.00 -12 -2 -4 6.01 22.51 12 2 5 112.19 35.93 12 2 6 8.31 30.74 12 3 0 34.14 25.70 -12 -3 0 64.19 19.39 -12 -3 0 22.01 23.19 12 3 1 -2.77 26.56 -12 -3 -1 48.46 25.30 ; _shelx_hkl_checksum 19845 _olex2_submission_special_instructions 'No special instructions were received' _chemical_properties_physical Oxygen-sensitive,Photo-sensitive _exptl_crystal_preparation 'Magnetic properties'