####################################################################### # # 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_9_cr3_pristine_a _database_code_depnum_ccdc_archive 'CCDC 2352257' 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_9_cr3_pristine_a ; PROBLEM: Check Calcd Resid. Dens. 0.81Ang From Mo1A 4.51 eA-3 RESPONSE: The residual density near molybdenum is due to partial photoinduced changes in the crystal structure caused by a strong synchrotron X-ray source. ; _vrf_PLAT097_9_cr3_pristine_a ; PROBLEM: Large Reported Max. (Positive) Residual Density 4.81 eA-3 RESPONSE: The residual density near molybdenum is due to partial photoinduced changes in the crystal structure caused by a strong synchrotron X-ray source. ; _vrf_PLAT306_9_cr3_pristine_a ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1A Check RESPONSE: The water molecules in the structure are disordered, so we decided not to model the positions of the hydrogen atoms, since the refinement led to an unphysical result. ; # Added during the CSD deposition process: Tuesday 30 April 2024 11:40 AM # end Validation Reply Form _audit_creation_date 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 O1.637, 0.363(O)' _chemical_formula_sum 'C7 K4 Mo N7 O2' _chemical_formula_weight 466.48 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.1940 0.2390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.8750 0.6620 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9352(10) _cell_length_b 9.2992(9) _cell_length_c 9.7380(16) _cell_angle_alpha 86.993(12) _cell_angle_beta 82.116(13) _cell_angle_gamma 70.754(9) _cell_volume 756.67(17) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5725 _cell_measurement_temperature 30(1) _cell_measurement_theta_max 28.4099789687 _cell_measurement_theta_min 2.03817906566 _shelx_estimated_absorpt_T_max 0.982 _shelx_estimated_absorpt_T_min 0.932 _exptl_absorpt_coefficient_mu 1.797 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.997610537938 _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 2.047 _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 0.0924 _diffrn_reflns_av_unetI/netI 0.1038 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.906 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 15026 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.906 _diffrn_reflns_theta_full 24.415 _diffrn_reflns_theta_max 28.907 _diffrn_reflns_theta_min 2.046 _diffrn_ambient_temperature 30.0(10) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.906 _diffrn_measurement_device_type 'Diamond Light Source Beamline I19-1' _diffrn_measurement_method 'shutterless scans' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.6889 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2615 _reflns_number_total 3975 _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 4.812 _refine_diff_density_min -1.398 _refine_diff_density_rms 0.217 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 3975 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0888 _refine_ls_R_factor_gt 0.0579 _refine_ls_restrained_S_all 1.055 _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^)+(0.0601P)^2^+0.0470P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1419 _refine_ls_wR_factor_ref 0.1501 _refine_special_details ? _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints Mo1A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A 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 0.71610(5) 0.68761(4) 0.72598(6) 0.01336(16) Uani 1 1 d . . . A 1 K1A K 0.72238(12) 1.28093(10) 0.91631(14) 0.0153(3) Uani 1 1 d . . . A 1 N1A N 0.3163(6) 0.8146(5) 0.7753(6) 0.0263(13) Uani 1 1 d . . . A 1 C1A C 0.4526(6) 0.7706(5) 0.7565(6) 0.0163(12) Uani 1 1 d . . . A 1 N2A N 0.6403(5) 1.0286(4) 0.8579(5) 0.0168(11) Uani 1 1 d . . . A 1 K2A K 0.70924(12) 0.48643(10) 1.32568(13) 0.0134(3) Uani 1 1 d . . . A 1 C2A C 0.6676(5) 0.9090(5) 0.8115(6) 0.0126(11) Uani 1 1 d . . . A 1 N3A N 0.6353(5) 0.5934(4) 1.0563(6) 0.0166(11) Uani 1 1 d . . . A 1 K3A K 0.72410(14) 0.08695(11) 0.53355(15) 0.0208(3) Uani 1 1 d . . . A 1 C3A C 0.6662(5) 0.6272(4) 0.9417(6) 0.0111(11) Uani 1 1 d . . . A 1 C4A C 0.6690(5) 0.4921(4) 0.6564(6) 0.0118(11) Uani 1 1 d . . . A 1 N4A N 0.6399(5) 0.3900(4) 0.6170(5) 0.0143(10) Uani 1 1 d . . . A 1 K4A K 0.72102(14) 0.86955(11) 0.13289(15) 0.0196(3) Uani 1 1 d . . . A 1 C5A C 0.6635(6) 0.7755(5) 0.5230(6) 0.0126(11) Uani 1 1 d . . . A 1 N5A N 0.6311(5) 0.8223(4) 0.4144(6) 0.0179(11) Uani 1 1 d . . . A 1 C6A C 0.9243(6) 0.5081(5) 0.7660(7) 0.0238(15) Uani 1 1 d . . . A 1 N6A N 1.0347(5) 0.4065(6) 0.7926(7) 0.0396(17) Uani 1 1 d . . . A 1 C7A C 0.9177(6) 0.7539(6) 0.6412(8) 0.0297(17) Uani 1 1 d . . . A 1 N7A N 1.0194(6) 0.8015(6) 0.5971(8) 0.056(2) Uani 1 1 d . . . A 1 O1A O 0.9927(5) 1.1087(4) 0.7171(6) 0.0482(17) Uani 1 1 d . . . A 1 O2A O 0.9848(7) 1.2479(6) 1.0488(8) 0.027(2) Uani 0.637(9) 1 d . . P A 1 O3A O 1.0069(12) 1.0608(11) 0.9988(15) 0.029(4) Uani 0.363(9) 1 d . . P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1A 0.0237(2) 0.00821(18) 0.0075(3) -0.00134(16) -0.00242(19) -0.00392(14) K1A 0.0234(5) 0.0107(4) 0.0128(8) 0.0002(5) -0.0056(5) -0.0054(4) N1A 0.038(3) 0.025(2) 0.021(4) -0.003(2) -0.004(3) -0.0155(19) C1A 0.034(3) 0.0134(18) 0.005(4) 0.001(2) -0.004(2) -0.0117(18) N2A 0.026(2) 0.0139(17) 0.010(3) 0.0019(18) 0.000(2) -0.0075(15) K2A 0.0207(5) 0.0119(4) 0.0085(8) 0.0018(4) -0.0041(5) -0.0060(4) C2A 0.017(2) 0.0110(17) 0.011(4) 0.003(2) -0.004(2) -0.0062(15) N3A 0.027(2) 0.0123(16) 0.012(3) -0.0019(19) -0.006(2) -0.0064(15) K3A 0.0372(6) 0.0115(4) 0.0148(9) 0.0024(5) -0.0026(6) -0.0101(4) C3A 0.018(2) 0.0076(16) 0.006(3) -0.0032(19) -0.004(2) -0.0007(15) C4A 0.016(2) 0.0087(16) 0.006(3) 0.0021(19) 0.002(2) 0.0003(15) N4A 0.0185(19) 0.0133(16) 0.009(3) 0.0047(18) -0.004(2) -0.0021(14) K4A 0.0317(6) 0.0117(4) 0.0145(9) 0.0034(5) -0.0032(6) -0.0062(4) C5A 0.022(2) 0.0106(17) 0.007(3) -0.006(2) 0.001(2) -0.0088(16) N5A 0.031(2) 0.0156(17) 0.008(3) -0.004(2) 0.000(2) -0.0098(16) C6A 0.020(2) 0.023(2) 0.028(5) 0.003(3) 0.003(3) -0.0096(19) N6A 0.014(2) 0.046(3) 0.051(5) 0.013(3) 0.002(3) -0.004(2) C7A 0.023(3) 0.023(2) 0.039(5) 0.012(3) -0.008(3) -0.003(2) N7A 0.015(2) 0.045(3) 0.103(8) 0.020(4) -0.001(3) -0.007(2) O1A 0.027(2) 0.025(2) 0.085(5) 0.009(3) 0.007(3) -0.0055(17) O2A 0.025(3) 0.028(3) 0.027(5) -0.008(3) -0.003(3) -0.006(2) O3A 0.018(5) 0.032(5) 0.033(10) 0.008(6) -0.006(5) -0.002(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1A K1A 4.1102(12) 1_545 ? Mo1A C1A 2.205(5) . ? Mo1A C2A 2.148(4) . ? Mo1A K3A 4.0883(12) 1_565 ? Mo1A C3A 2.171(6) . ? Mo1A C4A 2.157(5) . ? Mo1A C5A 2.151(6) . ? Mo1A C6A 2.117(5) . ? Mo1A C7A 2.140(6) . ? K1A N1A 3.093(6) 2_677 ? K1A N2A 2.785(4) . ? K1A N3A 2.998(4) 2_677 ? K1A N3A 3.089(4) 1_565 ? K1A C3A 3.398(5) 2_677 ? K1A C3A 3.109(4) 1_565 ? K1A C4A 3.112(5) 1_565 ? K1A N4A 3.139(5) 1_565 ? K1A C6A 3.365(5) 1_565 ? K1A N6A 3.418(5) 1_565 ? K1A O1A 2.942(5) . ? K1A O2A 2.751(7) . ? N1A C1A 1.141(7) . ? N1A K2A 3.102(4) 2_667 ? N1A K3A 3.132(6) 2_666 ? N1A K4A 3.014(4) 2_676 ? C1A K2A 3.353(5) 2_667 ? C1A K3A 3.417(6) 2_666 ? C1A K4A 3.356(5) 2_676 ? N2A C2A 1.159(6) . ? N2A K3A 3.205(5) 1_565 ? N2A K4A 3.048(5) 1_556 ? N2A K4A 3.040(4) 2_676 ? K2A N3A 2.842(5) . ? K2A C4A 3.192(6) 1_556 ? K2A C4A 3.300(5) 2_667 ? K2A N4A 2.976(5) 1_556 ? K2A N4A 2.931(4) 2_667 ? K2A C5A 3.269(5) 1_556 ? K2A N5A 3.109(4) 1_556 ? K2A C6A 3.290(5) 2_767 ? K2A N6A 2.866(5) 2_767 ? K2A N7A 3.102(5) 2_767 ? C2A K3A 3.167(5) 1_565 ? C2A K4A 3.214(6) 1_556 ? C2A K4A 3.388(5) 2_676 ? N3A C3A 1.164(7) . ? N3A K4A 3.064(4) 1_556 ? K3A N4A 2.800(4) . ? K3A C5A 3.386(5) 2_666 ? K3A C5A 3.126(4) 1_545 ? K3A N5A 3.163(4) 1_545 ? K3A N5A 2.980(5) 2_666 ? K3A C7A 3.210(5) 1_545 ? K3A N7A 3.170(5) 1_545 ? K3A N7A 2.929(5) 2_766 ? K3A O1A 3.245(5) 1_545 ? C3A K4A 3.194(5) 1_556 ? C4A N4A 1.160(6) . ? K4A N5A 2.803(6) . ? K4A N6A 2.902(5) 2_766 ? K4A O1A 3.181(5) 2_776 ? K4A O2A 2.875(6) 2_776 ? C5A N5A 1.159(7) . ? C6A N6A 1.168(7) . ? C7A N7A 1.159(7) . ? O3A O3A 1.18(2) 2_777 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1A Mo1A K1A 90.83(12) . 1_545 ? C1A Mo1A K3A 90.84(12) . 1_565 ? C2A Mo1A K1A 130.69(15) . 1_545 ? C2A Mo1A C1A 78.69(17) . . ? C2A Mo1A K3A 49.95(15) . 1_565 ? C2A Mo1A C3A 82.70(18) . . ? C2A Mo1A C4A 158.51(16) . . ? C2A Mo1A C5A 93.84(19) . . ? K3A Mo1A K1A 178.31(3) 1_565 1_545 ? C3A Mo1A K1A 48.01(11) . 1_545 ? C3A Mo1A C1A 78.6(2) . . ? C3A Mo1A K3A 132.65(11) . 1_565 ? C4A Mo1A K1A 48.01(15) . 1_545 ? C4A Mo1A C1A 79.88(17) . . ? C4A Mo1A K3A 132.17(15) . 1_565 ? C4A Mo1A C3A 91.60(19) . . ? C5A Mo1A K1A 131.37(11) . 1_545 ? C5A Mo1A C1A 78.5(2) . . ? C5A Mo1A K3A 48.86(11) . 1_565 ? C5A Mo1A C3A 157.08(17) . . ? C5A Mo1A C4A 83.36(18) . . ? C6A Mo1A K1A 54.72(13) . 1_545 ? C6A Mo1A C1A 145.44(18) . . ? C6A Mo1A C2A 119.8(2) . . ? C6A Mo1A K3A 123.62(13) . 1_565 ? C6A Mo1A C3A 75.6(2) . . ? C6A Mo1A C4A 78.23(19) . . ? C6A Mo1A C5A 124.6(2) . . ? C6A Mo1A C7A 72.56(19) . . ? C7A Mo1A K1A 127.23(14) . 1_545 ? C7A Mo1A C1A 141.94(18) . . ? C7A Mo1A C2A 75.8(2) . . ? C7A Mo1A K3A 51.10(14) . 1_565 ? C7A Mo1A C3A 124.7(2) . . ? C7A Mo1A C4A 123.5(2) . . ? C7A Mo1A C5A 75.6(2) . . ? N1A K1A C3A 67.12(14) 2_677 2_677 ? N1A K1A C3A 101.31(14) 2_677 1_565 ? N1A K1A C4A 157.86(12) 2_677 1_565 ? N1A K1A N4A 160.82(13) 2_677 1_565 ? N1A K1A C6A 128.31(15) 2_677 1_565 ? N1A K1A N6A 118.99(15) 2_677 1_565 ? N2A K1A N1A 86.72(14) . 2_677 ? N2A K1A N3A 77.59(12) . 2_677 ? N2A K1A N3A 150.07(13) . 1_565 ? N2A K1A C3A 76.74(12) . 2_677 ? N2A K1A C3A 154.75(13) . 1_565 ? N2A K1A C4A 105.94(15) . 1_565 ? N2A K1A N4A 84.60(13) . 1_565 ? N2A K1A C6A 140.48(16) . 1_565 ? N2A K1A N6A 133.27(14) . 1_565 ? N2A K1A O1A 76.56(12) . . ? N3A K1A N1A 79.83(13) 1_565 2_677 ? N3A K1A N1A 86.82(14) 2_677 2_677 ? N3A K1A N3A 75.09(13) 2_677 1_565 ? N3A K1A C3A 19.72(13) 2_677 2_677 ? N3A K1A C3A 78.99(11) 2_677 1_565 ? N3A K1A C3A 21.65(13) 1_565 1_565 ? N3A K1A C3A 73.41(11) 1_565 2_677 ? N3A K1A C4A 78.53(13) 2_677 1_565 ? N3A K1A C4A 80.40(13) 1_565 1_565 ? N3A K1A N4A 99.60(12) 1_565 1_565 ? N3A K1A N4A 74.62(13) 2_677 1_565 ? N3A K1A C6A 65.28(14) 1_565 1_565 ? N3A K1A C6A 116.95(12) 2_677 1_565 ? N3A K1A N6A 76.28(13) 1_565 1_565 ? N3A K1A N6A 136.72(12) 2_677 1_565 ? C3A K1A C3A 84.35(12) 1_565 2_677 ? C3A K1A C4A 59.84(14) 1_565 1_565 ? C3A K1A N4A 80.20(13) 1_565 1_565 ? C3A K1A C6A 47.70(13) 1_565 1_565 ? C3A K1A N6A 147.32(11) 2_677 1_565 ? C3A K1A N6A 63.04(13) 1_565 1_565 ? C4A K1A C3A 97.63(13) 1_565 2_677 ? C4A K1A N4A 21.38(11) 1_565 1_565 ? C4A K1A C6A 49.02(14) 1_565 1_565 ? C4A K1A N6A 65.18(13) 1_565 1_565 ? N4A K1A C3A 94.21(13) 1_565 2_677 ? N4A K1A C6A 66.59(14) 1_565 1_565 ? N4A K1A N6A 78.97(14) 1_565 1_565 ? C6A K1A C3A 129.46(11) 1_565 2_677 ? C6A K1A N6A 19.81(11) 1_565 1_565 ? O1A K1A N1A 122.13(14) . 2_677 ? O1A K1A N3A 133.07(12) . 1_565 ? O1A K1A N3A 139.37(15) . 2_677 ? O1A K1A C3A 151.01(13) . 2_677 ? O1A K1A C3A 117.02(13) . 1_565 ? O1A K1A C4A 79.10(13) . 1_565 ? O1A K1A N4A 72.21(13) . 1_565 ? O1A K1A C6A 69.38(12) . 1_565 ? O1A K1A N6A 56.80(13) . 1_565 ? O2A K1A N1A 65.86(18) . 2_677 ? O2A K1A N2A 120.88(15) . . ? O2A K1A N3A 144.17(17) . 2_677 ? O2A K1A N3A 77.49(15) . 1_565 ? O2A K1A C3A 83.99(15) . 1_565 ? O2A K1A C3A 127.90(18) . 2_677 ? O2A K1A C4A 118.96(17) . 1_565 ? O2A K1A N4A 133.02(17) . 1_565 ? O2A K1A C6A 70.06(18) . 1_565 ? O2A K1A N6A 54.53(18) . 1_565 ? O2A K1A O1A 76.44(18) . . ? K1A N1A K2A 92.66(13) 2_677 2_667 ? K1A N1A K3A 167.13(18) 2_677 2_666 ? C1A N1A K1A 97.6(4) . 2_677 ? C1A N1A K2A 92.5(3) . 2_667 ? C1A N1A K3A 94.6(4) . 2_666 ? C1A N1A K4A 97.3(3) . 2_676 ? K2A N1A K3A 82.44(14) 2_667 2_666 ? K4A N1A K1A 88.80(15) 2_676 2_677 ? K4A N1A K2A 169.79(19) 2_676 2_667 ? K4A N1A K3A 93.98(13) 2_676 2_666 ? Mo1A C1A K1A 115.5(2) . 2_677 ? Mo1A C1A K2A 113.42(17) . 2_667 ? Mo1A C1A K3A 115.3(2) . 2_666 ? Mo1A C1A K4A 116.04(17) . 2_676 ? N1A C1A Mo1A 178.4(6) . . ? N1A C1A K1A 63.2(4) . 2_677 ? N1A C1A K2A 67.6(3) . 2_667 ? N1A C1A K3A 66.0(4) . 2_666 ? N1A C1A K4A 63.0(3) . 2_676 ? K2A C1A K1A 82.63(11) 2_667 2_677 ? K2A C1A K3A 74.71(12) 2_667 2_666 ? K2A C1A K4A 130.52(17) 2_667 2_676 ? K3A C1A K1A 129.04(17) 2_666 2_677 ? K4A C1A K1A 77.99(12) 2_676 2_677 ? K4A C1A K3A 83.16(12) 2_676 2_666 ? K1A N2A K3A 89.33(12) . 1_565 ? K1A N2A K4A 94.10(15) . 1_556 ? K1A N2A K4A 107.63(13) . 2_676 ? C2A N2A K1A 153.3(4) . . ? C2A N2A K3A 77.7(4) . 1_565 ? C2A N2A K4A 87.5(4) . 1_556 ? C2A N2A K4A 97.3(3) . 2_676 ? K4A N2A K3A 97.53(14) 2_676 1_565 ? K4A N2A K3A 152.62(15) 1_556 1_565 ? K4A N2A K4A 107.20(14) 2_676 1_556 ? N1A K2A C1A 19.87(12) 2_667 2_667 ? N1A K2A C4A 110.28(13) 2_667 1_556 ? N1A K2A C4A 69.66(12) 2_667 2_667 ? N1A K2A C5A 160.69(14) 2_667 1_556 ? N1A K2A N5A 163.39(14) 2_667 1_556 ? N1A K2A C6A 109.00(14) 2_667 2_767 ? N1A K2A N7A 66.47(16) 2_667 2_767 ? N3A K2A N1A 83.58(13) . 2_667 ? N3A K2A C1A 80.33(13) . 2_667 ? N3A K2A C4A 77.67(13) . 2_667 ? N3A K2A C4A 156.02(11) . 1_556 ? N3A K2A N4A 80.26(14) . 2_667 ? N3A K2A N4A 155.53(13) . 1_556 ? N3A K2A C5A 109.57(13) . 1_556 ? N3A K2A N5A 88.82(13) . 1_556 ? N3A K2A C6A 89.14(15) . 2_767 ? N3A K2A N6A 74.92(16) . 2_767 ? N3A K2A N7A 127.72(17) . 2_767 ? C4A K2A C1A 105.89(13) 1_556 2_667 ? C4A K2A C1A 49.79(12) 2_667 2_667 ? C4A K2A C4A 88.70(14) 1_556 2_667 ? C4A K2A C5A 52.63(12) 1_556 1_556 ? C4A K2A C6A 103.78(15) 1_556 2_767 ? N4A K2A N1A 90.00(13) 2_667 2_667 ? N4A K2A N1A 89.22(13) 1_556 2_667 ? N4A K2A C1A 70.13(12) 2_667 2_667 ? N4A K2A C1A 84.98(13) 1_556 2_667 ? N4A K2A C4A 77.89(13) 1_556 2_667 ? N4A K2A C4A 21.30(11) 1_556 1_556 ? N4A K2A C4A 80.28(13) 2_667 1_556 ? N4A K2A C4A 20.36(11) 2_667 2_667 ? N4A K2A N4A 76.37(14) 2_667 1_556 ? N4A K2A C5A 78.82(12) 2_667 1_556 ? N4A K2A C5A 72.95(13) 1_556 1_556 ? N4A K2A N5A 74.12(12) 2_667 1_556 ? N4A K2A N5A 91.68(13) 1_556 1_556 ? N4A K2A C6A 115.30(15) 1_556 2_767 ? N4A K2A C6A 157.15(12) 2_667 2_767 ? N4A K2A N7A 68.99(15) 1_556 2_767 ? N4A K2A N7A 137.66(13) 2_667 2_767 ? C5A K2A C1A 145.40(13) 1_556 2_667 ? C5A K2A C4A 98.66(12) 1_556 2_667 ? C5A K2A C6A 85.89(13) 1_556 2_767 ? N5A K2A C1A 143.88(13) 1_556 2_667 ? N5A K2A C4A 94.31(11) 1_556 2_667 ? N5A K2A C4A 72.44(12) 1_556 1_556 ? N5A K2A C5A 20.75(12) 1_556 1_556 ? N5A K2A C6A 85.56(12) 1_556 2_767 ? C6A K2A C1A 128.18(14) 2_767 2_667 ? C6A K2A C4A 166.81(16) 2_767 2_667 ? N6A K2A N1A 120.54(16) 2_767 2_667 ? N6A K2A C1A 136.46(17) 2_767 2_667 ? N6A K2A C4A 149.03(14) 2_767 2_667 ? N6A K2A C4A 111.31(16) 2_767 1_556 ? N6A K2A N4A 137.22(12) 2_767 2_667 ? N6A K2A N4A 128.15(16) 2_767 1_556 ? N6A K2A C5A 77.50(15) 2_767 1_556 ? N6A K2A N5A 71.12(14) 2_767 1_556 ? N6A K2A C6A 20.41(13) 2_767 2_767 ? N6A K2A N7A 84.54(13) 2_767 2_767 ? N7A K2A C1A 83.04(15) 2_767 2_667 ? N7A K2A C4A 124.27(12) 2_767 2_667 ? N7A K2A C4A 76.26(16) 2_767 1_556 ? N7A K2A C5A 112.01(17) 2_767 1_556 ? N7A K2A N5A 129.04(16) 2_767 1_556 ? N7A K2A C6A 64.13(13) 2_767 2_767 ? Mo1A C2A K3A 98.8(2) . 1_565 ? Mo1A C2A K4A 108.69(18) . 1_556 ? Mo1A C2A K4A 116.67(17) . 2_676 ? N2A C2A Mo1A 179.6(4) . . ? N2A C2A K3A 81.4(4) . 1_565 ? N2A C2A K4A 62.9(3) . 2_676 ? N2A C2A K4A 71.3(4) . 1_556 ? K3A C2A K4A 91.50(12) 1_565 2_676 ? K3A C2A K4A 144.39(15) 1_565 1_556 ? K4A C2A K4A 95.81(14) 1_556 2_676 ? K1A N3A K1A 104.91(13) 2_677 1_545 ? K1A N3A K4A 101.78(12) 2_677 1_556 ? K2A N3A K1A 98.06(12) . 1_545 ? K2A N3A K1A 105.31(16) . 2_677 ? K2A N3A K4A 84.24(13) . 1_556 ? C3A N3A K1A 99.9(3) . 2_677 ? C3A N3A K1A 80.2(3) . 1_545 ? C3A N3A K2A 154.2(4) . . ? C3A N3A K4A 85.6(3) . 1_556 ? K4A N3A K1A 151.51(16) 1_556 1_545 ? N1A K3A N2A 161.17(13) 2_666 1_545 ? N1A K3A C2A 154.70(12) 2_666 1_545 ? N1A K3A C5A 67.20(14) 2_666 2_666 ? N1A K3A N5A 76.51(13) 2_666 1_545 ? N1A K3A C7A 126.28(17) 2_666 1_545 ? N1A K3A N7A 118.94(17) 2_666 1_545 ? N1A K3A O1A 128.90(12) 2_666 1_545 ? N2A K3A C5A 93.98(13) 1_545 2_666 ? N2A K3A C7A 65.60(15) 1_545 1_545 ? N2A K3A O1A 66.79(12) 1_545 1_545 ? C2A K3A N2A 20.96(11) 1_545 1_545 ? C2A K3A C5A 96.43(13) 1_545 2_666 ? C2A K3A C7A 48.78(15) 1_545 1_545 ? C2A K3A N7A 64.98(14) 1_545 1_545 ? C2A K3A O1A 75.41(12) 1_545 1_545 ? N4A K3A N1A 91.90(13) . 2_666 ? N4A K3A N2A 83.12(13) . 1_545 ? N4A K3A C2A 104.02(14) . 1_545 ? N4A K3A C5A 78.62(11) . 2_666 ? N4A K3A C5A 153.16(13) . 1_545 ? N4A K3A N5A 149.91(13) . 1_545 ? N4A K3A N5A 78.07(12) . 2_666 ? N4A K3A C7A 138.11(18) . 1_545 ? N4A K3A N7A 129.48(16) . 1_545 ? N4A K3A N7A 73.86(15) . 2_766 ? N4A K3A O1A 72.36(12) . 1_545 ? C5A K3A N1A 97.55(14) 1_545 2_666 ? C5A K3A N2A 79.86(13) 1_545 1_545 ? C5A K3A C2A 59.86(15) 1_545 1_545 ? C5A K3A C5A 82.00(12) 1_545 2_666 ? C5A K3A N5A 21.23(13) 1_545 1_545 ? C5A K3A C7A 49.03(15) 1_545 1_545 ? C5A K3A N7A 66.27(14) 1_545 1_545 ? C5A K3A O1A 118.47(13) 1_545 1_545 ? N5A K3A N1A 86.86(15) 2_666 2_666 ? N5A K3A N2A 98.89(12) 1_545 1_545 ? N5A K3A N2A 74.35(14) 2_666 1_545 ? N5A K3A C2A 80.01(13) 1_545 1_545 ? N5A K3A C2A 77.57(13) 2_666 1_545 ? N5A K3A C5A 71.29(11) 1_545 2_666 ? N5A K3A C5A 77.44(12) 2_666 1_545 ? N5A K3A C5A 19.69(13) 2_666 2_666 ? N5A K3A N5A 73.71(13) 2_666 1_545 ? N5A K3A C7A 116.20(13) 2_666 1_545 ? N5A K3A C7A 66.36(15) 1_545 1_545 ? N5A K3A N7A 137.09(13) 2_666 1_545 ? N5A K3A N7A 79.65(15) 1_545 1_545 ? N5A K3A O1A 133.13(14) 2_666 1_545 ? N5A K3A O1A 136.10(11) 1_545 1_545 ? C7A K3A C5A 128.28(13) 1_545 2_666 ? C7A K3A O1A 70.05(14) 1_545 1_545 ? N7A K3A N1A 68.17(17) 2_766 2_666 ? N7A K3A N2A 77.34(15) 1_545 1_545 ? N7A K3A N2A 126.87(18) 2_766 1_545 ? N7A K3A C2A 134.88(17) 2_766 1_545 ? N7A K3A C5A 125.89(15) 2_766 2_666 ? N7A K3A C5A 148.03(12) 1_545 2_666 ? N7A K3A C5A 132.95(16) 2_766 1_545 ? N7A K3A N5A 141.25(14) 2_766 2_666 ? N7A K3A N5A 124.47(17) 2_766 1_545 ? N7A K3A C7A 20.91(12) 1_545 1_545 ? N7A K3A C7A 102.52(15) 2_766 1_545 ? N7A K3A N7A 81.66(16) 2_766 1_545 ? N7A K3A O1A 57.12(14) 1_545 1_545 ? N7A K3A O1A 60.79(17) 2_766 1_545 ? O1A K3A C5A 146.61(12) 1_545 2_666 ? Mo1A C3A K1A 117.96(18) . 2_677 ? Mo1A C3A K1A 100.73(17) . 1_545 ? Mo1A C3A K4A 108.73(16) . 1_556 ? K1A C3A K1A 95.65(12) 1_545 2_677 ? K1A C3A K4A 142.23(19) 1_545 1_556 ? N3A C3A Mo1A 177.8(4) . . ? N3A C3A K1A 78.2(3) . 1_545 ? N3A C3A K1A 60.4(3) . 2_677 ? N3A C3A K4A 73.1(3) . 1_556 ? K4A C3A K1A 91.01(12) 1_556 2_677 ? Mo1A C4A K1A 101.0(2) . 1_545 ? Mo1A C4A K2A 110.23(18) . 1_554 ? Mo1A C4A K2A 116.88(16) . 2_667 ? K1A C4A K2A 92.77(12) 1_545 2_667 ? K1A C4A K2A 142.48(14) 1_545 1_554 ? K2A C4A K2A 91.30(14) 1_554 2_667 ? N4A C4A Mo1A 177.9(4) . . ? N4A C4A K1A 80.6(3) . 1_545 ? N4A C4A K2A 61.6(3) . 2_667 ? N4A C4A K2A 68.8(4) . 1_554 ? K2A N4A K1A 154.97(15) 1_554 1_545 ? K2A N4A K1A 99.76(14) 2_667 1_545 ? K2A N4A K2A 103.63(14) 2_667 1_554 ? K3A N4A K1A 90.41(12) . 1_545 ? K3A N4A K2A 90.62(14) . 1_554 ? K3A N4A K2A 108.34(14) . 2_667 ? C4A N4A K1A 78.0(4) . 1_545 ? C4A N4A K2A 89.9(4) . 1_554 ? C4A N4A K2A 98.0(3) . 2_667 ? C4A N4A K3A 152.7(3) . . ? N1A K4A C1A 19.71(12) 2_676 2_676 ? N1A K4A N2A 87.70(13) 2_676 2_676 ? N1A K4A N2A 83.62(14) 2_676 1_554 ? N1A K4A C2A 67.96(12) 2_676 2_676 ? N1A K4A C2A 104.61(13) 2_676 1_554 ? N1A K4A N3A 160.52(13) 2_676 1_554 ? N1A K4A C3A 154.83(14) 2_676 1_554 ? N1A K4A O1A 65.45(12) 2_676 2_776 ? C1A K4A C2A 48.32(12) 2_676 2_676 ? N2A K4A C1A 80.39(13) 1_554 2_676 ? N2A K4A C1A 68.12(12) 2_676 2_676 ? N2A K4A N2A 72.79(14) 2_676 1_554 ? N2A K4A C2A 76.41(13) 2_676 1_554 ? N2A K4A C2A 73.73(13) 1_554 2_676 ? N2A K4A C2A 19.85(11) 2_676 2_676 ? N2A K4A C2A 21.13(10) 1_554 1_554 ? N2A K4A N3A 92.16(13) 1_554 1_554 ? N2A K4A N3A 72.91(11) 2_676 1_554 ? N2A K4A C3A 73.04(12) 1_554 1_554 ? N2A K4A C3A 76.66(12) 2_676 1_554 ? N2A K4A O1A 144.73(14) 2_676 2_776 ? N2A K4A O1A 122.84(12) 1_554 2_776 ? C2A K4A C1A 100.97(13) 1_554 2_676 ? C2A K4A C2A 84.19(14) 1_554 2_676 ? N3A K4A C1A 140.81(13) 1_554 2_676 ? N3A K4A C2A 92.59(11) 1_554 2_676 ? N3A K4A C2A 73.15(12) 1_554 1_554 ? N3A K4A C3A 21.31(12) 1_554 1_554 ? N3A K4A O1A 131.08(11) 1_554 2_776 ? C3A K4A C1A 140.79(13) 1_554 2_676 ? C3A K4A C2A 95.92(12) 1_554 2_676 ? C3A K4A C2A 52.88(12) 1_554 1_554 ? N5A K4A N1A 84.05(14) . 2_676 ? N5A K4A C1A 78.84(13) . 2_676 ? N5A K4A N2A 150.04(13) . 1_554 ? N5A K4A N2A 79.52(14) . 2_676 ? N5A K4A C2A 153.97(13) . 1_554 ? N5A K4A C2A 76.34(14) . 2_676 ? N5A K4A N3A 90.45(13) . 1_554 ? N5A K4A C3A 111.71(13) . 1_554 ? N5A K4A N6A 75.16(16) . 2_766 ? N5A K4A O1A 75.49(14) . 2_776 ? N5A K4A O2A 133.09(18) . 2_776 ? N6A K4A N1A 124.83(17) 2_766 2_676 ? N6A K4A C1A 138.74(17) 2_766 2_676 ? N6A K4A N2A 133.55(16) 2_766 1_554 ? N6A K4A N2A 135.29(13) 2_766 2_676 ? N6A K4A C2A 116.31(16) 2_766 1_554 ? N6A K4A C2A 146.83(14) 2_766 2_676 ? N6A K4A N3A 71.10(15) 2_766 1_554 ? N6A K4A C3A 79.34(16) 2_766 1_554 ? N6A K4A O1A 60.05(14) 2_766 2_776 ? O1A K4A C1A 82.81(12) 2_776 2_676 ? O1A K4A C2A 127.18(12) 2_776 2_676 ? O1A K4A C2A 130.51(13) 2_776 1_554 ? O1A K4A C3A 135.98(11) 2_776 1_554 ? O2A K4A N1A 109.70(15) 2_776 2_676 ? O2A K4A C1A 126.85(15) 2_776 2_676 ? O2A K4A N2A 142.93(18) 2_776 2_676 ? O2A K4A N2A 76.85(17) 2_776 1_554 ? O2A K4A C2A 67.72(17) 2_776 1_554 ? O2A K4A C2A 150.57(18) 2_776 2_676 ? O2A K4A N3A 87.66(15) 2_776 1_554 ? O2A K4A C3A 74.50(15) 2_776 1_554 ? O2A K4A N6A 59.98(18) 2_776 2_766 ? O2A K4A O1A 71.00(17) 2_776 2_776 ? Mo1A C5A K2A 107.75(15) . 1_554 ? Mo1A C5A K3A 118.26(19) . 2_666 ? Mo1A C5A K3A 99.92(18) . 1_565 ? K2A C5A K3A 88.57(13) 1_554 2_666 ? K3A C5A K2A 144.3(2) 1_565 1_554 ? K3A C5A K3A 98.00(12) 1_565 2_666 ? N5A C5A Mo1A 178.1(4) . . ? N5A C5A K2A 71.8(3) . 1_554 ? N5A C5A K3A 81.2(3) . 1_565 ? N5A C5A K3A 60.0(3) . 2_666 ? K2A N5A K3A 152.04(17) 1_554 1_565 ? K3A N5A K2A 99.47(12) 2_666 1_554 ? K3A N5A K3A 106.29(13) 2_666 1_565 ? K4A N5A K2A 84.07(13) . 1_554 ? K4A N5A K3A 97.59(13) . 1_565 ? K4A N5A K3A 108.60(17) . 2_666 ? C5A N5A K2A 87.4(3) . 1_554 ? C5A N5A K3A 77.6(3) . 1_565 ? C5A N5A K3A 100.3(4) . 2_666 ? C5A N5A K4A 150.8(4) . . ? Mo1A C6A K1A 94.38(16) . 1_545 ? Mo1A C6A K2A 124.2(2) . 2_767 ? K2A C6A K1A 141.39(17) 2_767 1_545 ? N6A C6A Mo1A 176.8(5) . . ? N6A C6A K1A 82.6(3) . 1_545 ? N6A C6A K2A 58.8(3) . 2_767 ? K2A N6A K1A 176.9(2) 2_767 1_545 ? K2A N6A K4A 86.84(12) 2_767 2_766 ? K4A N6A K1A 94.76(14) 2_766 1_545 ? C6A N6A K1A 77.6(3) . 1_545 ? C6A N6A K2A 100.8(4) . 2_767 ? C6A N6A K4A 172.2(4) . 2_766 ? Mo1A C7A K2A 119.0(2) . 2_767 ? Mo1A C7A K3A 97.65(18) . 1_565 ? K3A C7A K2A 143.25(18) 1_565 2_767 ? N7A C7A Mo1A 174.7(5) . . ? N7A C7A K2A 65.7(4) . 2_767 ? N7A C7A K3A 77.6(4) . 1_565 ? K2A N7A K3A 175.7(2) 2_767 1_565 ? K3A N7A K2A 85.81(12) 2_766 2_767 ? K3A N7A K3A 98.34(16) 2_766 1_565 ? C7A N7A K2A 94.4(4) . 2_767 ? C7A N7A K3A 175.9(7) . 2_766 ? C7A N7A K3A 81.5(4) . 1_565 ? K1A O1A K3A 174.2(2) . 2_766 ? K1A O1A K3A 85.91(10) . 1_565 ? K1A O1A K4A 99.16(17) . 2_776 ? K3A O1A K3A 88.39(14) 1_565 2_766 ? K4A O1A K3A 86.48(10) 2_776 2_766 ? K4A O1A K3A 173.99(18) 2_776 1_565 ? K1A O2A K4A 112.0(3) . 2_776 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag K1A N1A C1A K2A 93.02(16) 2_677 . . 2_667 ? K1A N1A C1A K3A 175.6(2) 2_677 . . 2_666 ? K1A N1A C1A K4A -89.8(2) 2_677 . . 2_676 ? K1A N2A C2A K3A -62.6(9) . . . 1_565 ? K1A N2A C2A K4A -158.7(11) . . . 2_676 ? K1A N2A C2A K4A 94.2(9) . . . 1_556 ? K1A N3A C3A K1A -103.57(14) 2_677 . . 1_545 ? K1A N3A C3A K1A 103.57(14) 1_545 . . 2_677 ? K1A N3A C3A K4A -155.21(12) 1_545 . . 1_556 ? K1A N3A C3A K4A 101.22(14) 2_677 . . 1_556 ? K1A C4A N4A K2A -157.91(12) 1_545 . . 1_554 ? K1A C4A N4A K2A 98.34(16) 1_545 . . 2_667 ? K1A C4A N4A K3A -66.7(9) 1_545 . . . ? K1A C6A N6A K2A 177.3(2) 1_545 . . 2_767 ? K2A N1A C1A K1A -93.02(16) 2_667 . . 2_677 ? K2A N1A C1A K3A 82.61(16) 2_667 . . 2_666 ? K2A N1A C1A K4A 177.2(3) 2_667 . . 2_676 ? K2A N3A C3A K1A 88.2(7) . . . 1_545 ? K2A N3A C3A K1A -168.3(8) . . . 2_677 ? K2A N3A C3A K4A -67.1(7) . . . 1_556 ? K2A C4A N4A K1A 157.91(12) 1_554 . . 1_545 ? K2A C4A N4A K1A -98.34(16) 2_667 . . 1_545 ? K2A C4A N4A K2A 103.75(17) 2_667 . . 1_554 ? K2A C4A N4A K2A -103.75(17) 1_554 . . 2_667 ? K2A C4A N4A K3A 91.2(9) 1_554 . . . ? K2A C4A N4A K3A -165.1(10) 2_667 . . . ? K2A C5A N5A K3A 99.17(15) 1_554 . . 2_666 ? K2A C5A N5A K3A -156.25(12) 1_554 . . 1_565 ? K2A C5A N5A K4A -73.0(6) 1_554 . . . ? K2A C6A N6A K1A -177.3(2) 2_767 . . 1_545 ? K2A C7A N7A K3A -178.8(3) 2_767 . . 1_565 ? K3A N1A C1A K1A -175.6(2) 2_666 . . 2_677 ? K3A N1A C1A K2A -82.61(16) 2_666 . . 2_667 ? K3A N1A C1A K4A 94.61(18) 2_666 . . 2_676 ? K3A N2A C2A K4A -96.16(15) 1_565 . . 2_676 ? K3A N2A C2A K4A 156.80(12) 1_565 . . 1_556 ? K3A C5A N5A K2A -99.17(15) 2_666 . . 1_554 ? K3A C5A N5A K2A 156.25(12) 1_565 . . 1_554 ? K3A C5A N5A K3A -104.59(14) 1_565 . . 2_666 ? K3A C5A N5A K3A 104.59(14) 2_666 . . 1_565 ? K3A C5A N5A K4A 83.2(7) 1_565 . . . ? K3A C5A N5A K4A -172.2(8) 2_666 . . . ? K3A C7A N7A K2A 178.8(3) 1_565 . . 2_767 ? K4A N1A C1A K1A 89.8(2) 2_676 . . 2_677 ? K4A N1A C1A K2A -177.2(3) 2_676 . . 2_667 ? K4A N1A C1A K3A -94.61(18) 2_676 . . 2_666 ? K4A N2A C2A K3A -156.80(12) 1_556 . . 1_565 ? K4A N2A C2A K3A 96.16(15) 2_676 . . 1_565 ? K4A N2A C2A K4A -107.04(17) 2_676 . . 1_556 ? K4A N2A C2A K4A 107.04(17) 1_556 . . 2_676 ? K4A N3A C3A K1A 155.21(12) 1_556 . . 1_545 ? K4A N3A C3A K1A -101.22(14) 1_556 . . 2_677 ? _shelx_res_file ; TITL shelxt_a.res in P-1 9_cr3_pristine_a.res created by SHELXL-2018/3 at 21:12:19 on 24-Feb-2022 REM Old TITL shelxt in P -1 REM SHELXT solution in P-1 REM R1 0.122, Rweak 0.004, Alpha 0.069, Orientation as input REM Formula found by SHELXT: Mo K4 C8 N O8 CELL 0.6889 8.9352 9.2992 9.738 86.993 82.116 70.754 ZERR 2 0.001 0.0009 0.0016 0.012 0.013 0.009 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 0.001 0.002 2 Mo1A L.S. 50 PLAN 55 SIZE 0.01 0.03 0.04 TEMP -243.1(10) CONF list 4 MORE -1 fmap 2 acta BOND $H SHEL 99999 0.69 REM REM REM WGHT 0.060100 0.047000 FVAR 0.37731 0.63675 PART 1 MO1A 3 0.716097 0.687613 0.725978 11.00000 0.02366 0.00821 = 0.00753 -0.00134 -0.00242 -0.00392 K1A 2 0.722378 1.280935 0.916315 11.00000 0.02339 0.01068 = 0.01279 0.00023 -0.00556 -0.00539 N1A 4 0.316299 0.814572 0.775314 11.00000 0.03786 0.02476 = 0.02056 -0.00348 -0.00410 -0.01549 C1A 1 0.452567 0.770637 0.756477 11.00000 0.03401 0.01336 = 0.00500 0.00062 -0.00428 -0.01169 N2A 4 0.640327 1.028575 0.857905 11.00000 0.02613 0.01393 = 0.01011 0.00193 -0.00019 -0.00747 K2A 2 0.709235 0.486432 1.325680 11.00000 0.02070 0.01187 = 0.00853 0.00184 -0.00405 -0.00602 C2A 1 0.667572 0.908975 0.811534 11.00000 0.01696 0.01105 = 0.01118 0.00315 -0.00385 -0.00616 N3A 4 0.635319 0.593431 1.056273 11.00000 0.02705 0.01232 = 0.01160 -0.00189 -0.00626 -0.00637 K3A 2 0.724102 0.086948 0.533551 11.00000 0.03720 0.01154 = 0.01481 0.00241 -0.00255 -0.01006 C3A 1 0.666178 0.627241 0.941723 11.00000 0.01835 0.00757 = 0.00578 -0.00316 -0.00356 -0.00075 C4A 1 0.668992 0.492109 0.656366 11.00000 0.01611 0.00873 = 0.00613 0.00212 0.00214 0.00034 N4A 4 0.639945 0.389953 0.617016 11.00000 0.01855 0.01331 = 0.00893 0.00469 -0.00430 -0.00213 K4A 2 0.721016 0.869547 0.132891 11.00000 0.03171 0.01173 = 0.01448 0.00340 -0.00321 -0.00623 C5A 1 0.663498 0.775538 0.523002 11.00000 0.02244 0.01063 = 0.00703 -0.00576 0.00139 -0.00882 N5A 4 0.631137 0.822260 0.414382 11.00000 0.03135 0.01555 = 0.00821 -0.00428 -0.00032 -0.00983 C6A 1 0.924295 0.508091 0.765953 11.00000 0.02029 0.02308 = 0.02766 0.00296 0.00289 -0.00957 N6A 4 1.034718 0.406462 0.792603 11.00000 0.01439 0.04556 = 0.05124 0.01253 0.00153 -0.00386 C7A 1 0.917718 0.753930 0.641192 11.00000 0.02329 0.02328 = 0.03938 0.01233 -0.00807 -0.00344 N7A 4 1.019359 0.801482 0.597095 11.00000 0.01468 0.04456 = 0.10336 0.02012 -0.00084 -0.00730 O1A 5 0.992674 1.108699 0.717081 11.00000 0.02742 0.02497 = 0.08490 0.00867 0.00675 -0.00548 O2A 5 0.984832 1.247866 1.048758 21.00000 0.02451 0.02782 = 0.02691 -0.00774 -0.00291 -0.00552 PART 2 O3A 5 1.006884 1.060806 0.998811 -21.00000 0.01789 0.03197 = 0.03297 0.00777 -0.00574 -0.00192 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.1501, GooF = S = 1.055, Restrained GooF = 1.055 for all data REM R1 = 0.0579 for 2615 Fo > 4sig(Fo) and 0.0888 for all 3975 data REM 200 parameters refined using 0 restraints END WGHT 0.0622 0.0000 REM Highest difference peak 4.812, deepest hole -1.398, 1-sigma level 0.217 Q1 1 0.6278 0.6952 0.7415 11.00000 0.05 4.81 Q2 1 0.7147 1.3211 0.9796 11.00000 0.05 1.29 Q3 1 0.7194 0.0439 0.4793 11.00000 0.05 1.23 Q4 1 0.6877 1.2618 0.9202 11.00000 0.05 1.20 Q5 1 0.6551 0.8969 0.1388 11.00000 0.05 1.16 Q6 1 0.6604 0.0899 0.5560 11.00000 0.05 1.13 Q7 1 0.7136 0.4400 1.2767 11.00000 0.05 1.12 Q8 1 0.7253 0.7216 0.7954 11.00000 0.05 1.09 Q9 1 0.9987 1.0947 0.6382 11.00000 0.05 1.07 Q10 1 0.7193 0.8394 0.0791 11.00000 0.05 1.06 Q11 1 0.6673 0.4797 1.3356 11.00000 0.05 1.02 Q12 1 0.7158 0.7159 0.7030 11.00000 0.05 0.97 Q13 1 0.7241 0.6454 0.6597 11.00000 0.05 0.94 Q14 1 0.3326 0.7957 0.7467 11.00000 0.05 0.94 Q15 1 0.9970 1.1028 0.7595 11.00000 0.05 0.91 Q16 1 0.7183 0.5364 1.3730 11.00000 0.05 0.90 Q17 1 0.7744 1.2611 0.9596 11.00000 0.05 0.87 Q18 1 0.7050 0.6032 0.6819 11.00000 0.05 0.85 Q19 1 0.6169 0.8032 0.7944 11.00000 0.05 0.81 Q20 1 0.9984 1.3111 1.0561 11.00000 0.05 0.78 Q21 1 0.6762 0.5988 1.0387 11.00000 0.05 0.77 Q22 1 0.6102 0.4663 0.6681 11.00000 0.05 0.77 Q23 1 0.6260 0.9641 0.8320 11.00000 0.05 0.75 Q24 1 0.6763 1.0006 0.8522 11.00000 0.05 0.75 Q25 1 0.6502 0.5351 1.0430 11.00000 0.05 0.74 Q26 1 0.7677 0.0794 0.5673 11.00000 0.05 0.73 Q27 1 1.0283 0.7573 0.5811 11.00000 0.05 0.73 Q28 1 1.0399 1.0178 0.6932 11.00000 0.05 0.72 Q29 1 0.6879 0.7844 0.4541 11.00000 0.05 0.71 Q30 1 0.8260 0.7210 0.6966 11.00000 0.05 0.71 Q31 1 1.0269 1.0285 0.7343 11.00000 0.05 0.66 Q32 1 0.2335 0.8342 0.8026 11.00000 0.05 0.64 Q33 1 0.6133 0.5865 0.9783 11.00000 0.05 0.63 Q34 1 0.7261 0.7944 0.7626 11.00000 0.05 0.62 Q35 1 0.9931 0.5170 0.5615 11.00000 0.05 0.61 Q36 1 0.9804 0.8244 0.6043 11.00000 0.05 0.61 Q37 1 0.9983 1.0644 0.9578 11.00000 0.05 0.60 Q38 1 0.6351 0.7851 0.3613 11.00000 0.05 0.60 Q39 1 0.6118 0.5917 1.1002 11.00000 0.05 0.57 Q40 1 1.0040 1.2523 1.1612 11.00000 0.05 0.57 Q41 1 0.7891 0.8689 0.1437 11.00000 0.05 0.56 Q42 1 0.6535 0.8526 0.4002 11.00000 0.05 0.55 Q43 1 0.6259 0.8386 0.5044 11.00000 0.05 0.55 Q44 1 0.6411 0.1847 0.6266 11.00000 0.05 0.55 Q45 1 0.9875 1.0027 0.5996 11.00000 0.05 0.54 Q46 1 1.0474 1.3435 0.9722 11.00000 0.05 0.52 Q47 1 1.0206 1.1855 0.6780 11.00000 0.05 0.52 Q48 1 0.9597 1.0257 0.7145 11.00000 0.05 0.51 Q49 1 1.0621 1.2588 1.1036 11.00000 0.05 0.51 Q50 1 0.9082 0.5241 0.9861 11.00000 0.05 0.51 Q51 1 0.9941 0.4598 0.7344 11.00000 0.05 0.49 Q52 1 1.0454 0.4292 0.5584 11.00000 0.05 0.48 Q53 1 0.8213 0.5911 0.7657 11.00000 0.05 0.48 Q54 1 0.5889 0.8142 0.1957 11.00000 0.05 0.48 Q55 1 0.6322 0.7589 0.5238 11.00000 0.05 0.48 ; _shelx_res_checksum 76563 _shelx_hkl_file ; -12 -5 1 0.00 10.95 -12 -5 2 3.03 12.01 -12 -4 1 5.07 11.51 -12 -4 2 108.88 18.01 -11 -9 1 14.47 10.82 -11 -8 1 41.88 8.04 -11 -8 1 15.75 11.20 -11 -8 1 11.53 25.70 11 8 -1 28.05 15.93 -11 -7 1 290.21 26.00 -11 -7 1 183.17 26.66 -11 -7 1 257.29 38.25 -11 -7 1 191.88 28.30 11 7 -1 218.92 24.27 11 7 -1 176.95 29.90 -11 -7 2 13.20 10.87 -11 -7 2 23.49 25.33 11 7 -2 17.06 5.01 11 7 -2 8.44 16.57 -11 -7 3 6.13 24.92 -11 -6 1 12.00 6.61 -11 -6 1 9.58 10.74 -11 -6 1 8.36 24.99 -11 -6 1 7.78 10.43 11 6 -1 7.51 4.37 11 6 -1 5.60 15.86 -11 -6 2 -4.53 10.87 -11 -6 2 -10.91 25.78 -11 -6 2 2.18 10.85 11 6 -2 1.49 4.31 -11 -6 3 3.72 25.29 11 6 -3 10.47 4.98 11 6 -3 9.41 15.83 -11 -5 1 9.54 10.77 -11 -5 1 0.00 24.35 -11 -5 1 1.85 10.12 11 5 -1 15.16 4.69 11 5 -1 1.72 15.41 -11 -5 2 1.60 10.97 -11 -5 2 12.34 25.84 -11 -5 2 0.53 9.72 11 5 -2 2.82 4.76 11 5 -2 3.84 16.32 -11 -5 3 4.46 26.56 -11 -5 3 -0.37 9.86 11 5 -3 9.07 5.70 11 5 -3 5.53 15.90 -11 -5 4 22.16 27.89 11 5 -4 64.38 11.93 -11 -4 1 34.19 11.80 -11 -4 1 22.40 11.13 11 4 -1 35.75 6.45 11 4 -1 14.18 13.04 -11 -4 2 14.25 12.00 -11 -4 2 13.79 10.39 11 4 -2 39.02 8.06 11 4 -2 15.09 15.24 -11 -4 3 31.07 28.19 -11 -4 3 27.13 11.09 11 4 -3 34.42 17.24 -11 -4 4 5.65 30.24 11 4 -4 5.17 3.73 -11 -3 1 9.23 11.43 -11 -3 1 7.00 10.06 11 3 -1 19.64 6.91 11 3 -1 -2.22 12.98 -11 -3 2 52.87 13.48 11 3 -2 67.81 8.84 11 3 -2 66.28 8.89 -11 -3 3 3.59 10.03 11 3 -3 5.23 3.65 11 3 -3 3.92 4.44 11 3 -3 0.88 14.03 -11 -3 4 106.14 36.65 -11 -2 1 201.67 28.93 -11 -2 1 203.60 28.65 11 2 -1 276.05 28.26 11 2 -1 248.66 27.12 11 2 -1 246.92 33.40 -11 -2 2 5.50 12.27 -11 -2 2 14.51 9.80 11 2 -2 5.57 3.74 11 2 -2 5.76 4.45 11 2 -2 7.93 14.61 -11 -2 3 27.66 11.12 11 2 -3 48.72 6.57 11 2 -3 24.17 14.71 -11 -1 1 13.84 12.41 -11 -1 1 13.61 8.19 11 1 -1 11.81 3.93 11 1 -1 20.54 4.80 11 1 -1 11.74 17.24 -11 -1 2 -5.95 12.65 -11 -1 2 0.59 7.43 11 1 -2 0.00 3.48 11 1 -2 -0.05 15.21 11 1 -3 130.07 23.44 -11 0 1 0.39 12.26 11 0 -1 1.29 17.04 -11 0 2 2.17 12.36 11 0 -2 2.44 17.38 -10 -10 1 12.53 10.16 -10 -9 1 7.84 6.39 -10 -9 1 -5.39 9.82 -10 -9 1 -11.97 24.37 -10 -9 1 1.85 11.53 10 9 -1 2.36 4.64 10 9 -1 -1.14 14.41 -10 -9 2 173.74 17.93 -10 -9 2 103.77 30.94 -10 -9 2 102.24 20.41 10 9 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54.49 -5 6 3 15.24 12.94 5 -6 -3 23.00 4.88 5 -6 -3 20.07 10.39 5 -6 -3 28.44 11.41 -5 6 4 97.81 20.75 -5 6 4 159.98 25.87 5 -6 -4 174.34 17.14 5 -6 -4 154.44 20.89 5 -6 -4 127.20 20.61 -5 6 5 31.14 20.03 -5 6 5 44.39 27.24 5 -6 -5 46.17 6.72 5 -6 -5 27.62 12.74 5 -6 -5 31.84 12.32 -5 6 6 22.77 27.63 5 -6 -6 35.67 12.93 5 -6 -6 28.57 12.47 -5 6 7 204.69 37.86 5 -6 -7 172.42 24.75 5 -6 -7 179.72 23.93 -5 6 8 8.50 28.87 -5 7 1 43.95 14.60 5 -7 -1 54.34 7.28 5 -7 -1 37.10 18.74 5 -7 -1 76.98 13.14 -5 7 2 16.75 13.41 5 -7 -2 18.71 4.51 5 -7 -2 22.46 10.98 -5 7 3 18.82 12.98 -5 7 3 7.68 15.32 5 -7 -3 21.39 4.59 5 -7 -3 9.67 10.63 5 -7 -3 6.04 11.05 -5 7 4 279.66 40.79 5 -7 -4 332.82 33.00 5 -7 -4 263.07 35.53 5 -7 -4 315.21 36.01 -5 7 5 11.90 20.81 5 -7 -5 37.34 6.10 5 -7 -5 27.18 12.20 5 -7 -5 21.05 12.25 5 -7 -6 2.16 12.19 5 -7 -6 5.57 11.87 -5 7 7 10.69 27.08 -5 8 1 256.98 29.82 -5 8 1 268.60 28.74 -5 8 1 261.57 33.48 5 -8 -1 216.62 25.29 5 -8 -1 262.62 29.29 -5 8 2 31.24 14.61 5 -8 -2 63.64 7.71 5 -8 -2 39.26 12.69 -5 8 3 0.24 13.56 -5 8 3 -4.08 17.59 5 -8 -3 1.76 3.91 5 -8 -3 -1.54 10.63 -5 8 4 7.56 19.21 5 -8 -4 22.09 5.16 5 -8 -4 14.61 10.83 5 -8 -4 18.34 11.65 -5 8 5 -5.49 21.66 -5 9 1 11.91 13.37 -5 9 3 3.33 13.34 -4 -12 1 185.07 18.00 -4 -12 1 125.83 22.18 -4 -12 1 118.02 20.48 4 12 -1 169.27 17.67 4 12 -1 142.40 20.32 4 12 -1 127.55 22.47 -4 -12 2 -0.83 4.21 -4 -12 2 0.91 10.53 4 12 -2 0.26 4.54 4 12 -2 0.93 10.38 4 12 -2 1.14 13.05 -4 -12 3 2.29 10.41 4 12 -3 5.10 14.00 -4 -12 4 6.93 9.96 4 12 -4 -0.02 14.40 -4 -11 1 7.76 4.84 -4 -11 1 6.72 6.97 -4 -11 1 0.77 11.60 -4 -11 1 4.79 10.14 4 11 -1 6.89 4.69 4 11 -1 7.68 10.02 4 11 -1 3.47 13.12 -4 -11 2 146.48 16.08 -4 -11 2 133.57 21.42 -4 -11 2 133.02 19.37 4 11 -2 149.49 15.97 4 11 -2 113.36 18.99 4 11 -2 136.39 21.31 -4 -11 3 57.89 9.01 -4 -11 3 101.23 14.54 -4 -11 3 95.28 14.39 4 11 -3 92.67 14.54 4 11 -3 113.81 17.57 -4 -11 4 44.53 11.39 -4 -11 4 43.55 11.64 4 11 -4 36.79 12.27 4 11 -4 42.22 15.79 -4 -11 5 23.74 10.54 4 11 -5 17.00 12.00 -4 -11 6 3.81 10.13 -4 -10 1 51.02 7.16 -4 -10 1 33.62 8.47 -4 -10 1 36.03 12.82 -4 -10 1 36.72 11.27 4 10 -1 47.00 6.74 4 10 -1 45.06 11.61 4 10 -1 27.37 13.91 -4 -10 2 13.91 5.14 -4 -10 2 17.76 10.03 -4 -10 2 25.99 13.17 -4 -10 2 26.80 10.65 4 10 -2 26.21 5.31 4 10 -2 29.76 11.20 4 10 -2 27.58 13.36 -4 -10 3 26.12 4.84 -4 -10 3 15.21 10.41 -4 -10 3 14.17 15.66 -4 -10 3 10.45 10.20 4 10 -3 15.74 10.95 4 10 -3 14.82 13.70 -4 -10 4 33.85 11.41 -4 -10 4 26.38 20.44 -4 -10 4 38.24 11.42 4 10 -4 48.33 12.90 4 10 -4 41.70 14.76 -4 -10 5 352.72 39.50 4 10 -5 324.53 38.76 -4 -10 6 66.42 12.95 4 10 -6 71.37 15.83 -4 -10 7 17.04 9.80 -4 -9 1 46.52 6.83 -4 -9 1 21.04 9.85 -4 -9 1 32.39 10.91 4 9 -1 53.77 11.75 4 9 -1 43.70 13.86 -4 -9 2 599.16 59.96 -4 -9 2 607.61 61.40 -4 -9 2 563.56 61.57 4 9 -2 535.73 61.40 4 9 -2 540.95 62.45 -4 -9 3 49.08 6.25 -4 -9 3 24.40 10.77 -4 -9 3 34.48 16.18 -4 -9 3 32.55 11.44 4 9 -3 25.49 12.89 4 9 -3 30.70 14.13 -4 -9 4 4.70 9.48 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2.11 18.01 -4 -4 9 126.17 37.71 4 4 -9 160.03 26.82 -4 -4 10 23.60 37.57 4 4 -10 -0.26 19.62 -4 -4 11 8.26 39.85 4 4 -11 2.19 20.30 -4 -3 1 45.04 6.50 -4 -3 1 22.86 8.22 -4 -3 1 28.81 16.24 -4 -3 1 14.64 8.11 4 3 -1 40.06 5.16 4 3 -1 32.96 4.73 4 3 -1 23.78 14.36 4 3 -1 30.19 11.05 4 3 -1 24.80 17.78 -4 -3 2 46.50 6.59 -4 -3 2 32.27 8.46 -4 -3 2 41.10 19.59 -4 -3 2 27.13 8.45 4 3 -2 47.01 5.63 4 3 -2 44.15 5.80 4 3 -2 40.46 15.15 4 3 -2 40.35 10.98 4 3 -2 28.84 11.00 -4 -3 3 153.01 15.45 -4 -3 3 120.57 15.99 -4 -3 3 163.65 24.81 -4 -3 3 123.56 16.72 4 3 -3 132.31 14.58 4 3 -3 134.49 14.96 4 3 -3 127.80 21.83 4 3 -3 163.75 18.57 -4 -3 4 1702.73 183.91 -4 -3 4 1793.11 186.16 -4 -3 4 2018.68 184.56 4 3 -4 1683.09 180.66 4 3 -4 1664.21 185.47 4 3 -4 1756.41 182.52 -4 -3 5 100.04 25.19 -4 -3 5 105.08 14.66 4 3 -5 120.63 13.36 4 3 -5 98.36 21.93 -4 -3 6 111.89 27.62 4 3 -6 112.18 23.57 -4 -3 7 -6.59 26.65 4 3 -7 -0.44 18.47 -4 -3 8 45.29 32.14 4 3 -8 42.56 19.41 -4 -3 9 265.56 48.08 4 3 -9 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124.23 22.38 0 -4 -4 75.50 20.48 0 -4 -4 87.69 12.04 0 -4 -4 73.72 11.81 0 4 5 165.04 26.04 0 4 5 119.40 26.73 0 -4 -5 159.12 24.26 0 -4 -5 144.79 17.69 0 4 6 33.75 20.72 0 4 6 52.93 23.89 0 -4 -6 34.88 17.90 0 -4 -6 43.91 8.69 0 4 7 12.93 21.01 0 4 7 10.10 24.41 0 -4 -7 4.72 20.72 0 4 8 769.80 88.09 0 -4 -8 783.97 86.94 0 4 9 28.78 27.48 0 -4 -9 45.96 20.61 0 4 10 143.07 32.15 0 -4 -10 137.48 25.54 0 4 11 8.92 27.07 0 -4 -11 -2.63 17.64 0 4 12 4.93 25.92 0 -4 -12 -6.41 17.44 0 5 0 1239.45 128.14 0 5 0 1403.21 129.15 0 5 0 1317.08 147.24 0 -5 0 1241.64 128.34 0 -5 0 1189.91 129.97 0 -5 0 1289.03 130.81 0 -5 0 1151.11 128.27 0 5 1 13.27 3.53 0 5 1 15.37 6.21 0 5 1 13.25 10.49 0 5 1 18.20 13.49 0 -5 -1 13.60 4.23 0 -5 -1 4.11 13.58 0 -5 -1 4.84 10.65 0 -5 -1 3.82 7.79 0 5 2 396.01 40.60 0 5 2 397.21 41.46 0 5 2 411.30 43.10 0 5 2 392.88 46.47 0 -5 -2 363.01 40.96 0 -5 -2 382.31 45.79 0 -5 -2 424.08 42.63 0 5 3 114.56 12.65 0 5 3 115.18 13.67 0 5 3 116.78 15.53 0 5 3 132.72 21.88 0 -5 -3 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6 46.29 15.26 -1 9 -6 46.05 11.68 1 -9 7 193.66 26.81 -1 9 -7 190.42 24.02 1 -9 8 15.34 13.45 -1 9 -8 -0.83 11.04 1 -8 0 25.02 5.17 1 -8 0 24.92 14.66 1 -8 0 37.43 10.92 -1 8 0 18.33 8.04 1 -8 1 98.82 11.37 1 -8 1 92.04 18.82 1 -8 1 86.89 14.78 -1 8 -1 93.28 11.50 -1 8 -1 113.63 14.29 1 -8 2 7.93 3.45 1 -8 2 13.18 9.75 -1 8 -2 11.41 8.55 1 -8 3 78.92 16.89 1 -8 3 68.11 13.00 -1 8 -3 65.14 12.21 -1 8 -3 68.70 16.11 1 -8 4 333.03 41.15 -1 8 -4 348.47 38.07 1 -8 5 0.00 13.22 -1 8 -5 1.88 9.56 1 -8 6 169.31 25.70 -1 8 -6 190.14 23.24 1 -8 7 2.77 13.23 -1 8 -7 2.23 10.82 1 -8 8 67.13 16.88 -1 8 -8 83.14 14.73 1 -8 9 21.51 13.19 -1 8 -9 50.77 12.59 1 -7 0 57.03 8.59 1 -7 0 95.40 17.02 1 -7 0 68.52 12.30 -1 7 0 64.20 8.40 -1 7 0 71.96 10.88 -1 7 0 95.07 15.69 1 -7 1 397.42 39.57 1 -7 1 348.48 44.03 1 -7 1 335.15 41.45 -1 7 -1 392.01 39.64 -1 7 -1 368.16 40.79 -1 7 -1 390.97 46.28 1 -7 2 4.99 3.16 1 -7 2 5.24 13.61 1 -7 2 5.15 9.44 -1 7 -2 2.22 3.99 -1 7 -2 -0.95 12.30 1 -7 3 79.75 9.37 1 -7 3 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8.38 -1 4 -1 69.50 11.09 -1 4 -1 95.63 13.02 1 -4 2 1520.98 175.08 1 -4 2 1720.74 175.56 1 -4 2 1846.16 179.07 1 -4 2 1762.84 176.81 -1 4 -2 1808.10 175.80 -1 4 -2 1776.98 176.03 1 -4 3 47.17 5.95 1 -4 3 82.95 14.52 1 -4 3 88.43 9.96 1 -4 3 78.79 9.87 -1 4 -3 62.65 6.77 -1 4 -3 80.57 10.94 -1 4 -3 94.86 11.41 1 -4 4 80.10 15.18 1 -4 4 72.52 10.69 -1 4 -4 83.54 12.45 1 -4 5 7.63 10.82 1 -4 5 -1.59 5.71 -1 4 -5 2.06 9.89 1 -4 6 11.12 12.76 -1 4 -6 7.77 11.33 1 -4 7 695.88 74.34 -1 4 -7 676.36 73.40 -1 4 -8 11.56 14.18 1 -4 9 249.24 31.56 -1 4 -9 273.20 32.76 -1 4 -9 240.07 32.16 1 -4 10 -1.92 12.00 1 -3 0 92.57 10.93 1 -3 0 88.90 13.52 1 -3 0 111.21 13.09 -1 3 0 103.78 12.06 1 -3 1 155.57 17.49 1 -3 1 151.46 18.52 1 -3 1 150.49 19.15 -1 3 -1 184.36 17.74 -1 3 -1 173.63 19.10 -1 3 -1 210.13 20.38 1 -3 2 16.44 3.30 1 -3 2 21.51 12.37 1 -3 2 30.92 7.58 -1 3 -2 30.39 4.02 -1 3 -2 30.57 8.64 -1 3 -2 59.15 9.66 1 -3 3 0.00 11.89 1 -3 3 6.98 10.58 -1 3 -3 0.59 4.77 -1 3 -3 0.52 2.66 -1 3 -3 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2 -4 36.43 13.05 1 -2 5 244.64 29.95 1 -2 5 269.24 31.35 1 -2 5 287.74 35.01 1 -2 5 267.55 26.73 -1 2 -5 205.11 29.48 -1 2 -5 248.23 30.41 1 -2 6 198.88 25.68 1 -2 6 222.95 26.36 -1 2 -6 206.32 26.79 -1 2 -6 224.84 27.18 1 -2 7 24.63 10.85 -1 2 -7 22.45 10.97 -1 2 -7 36.18 14.99 1 -2 8 109.22 17.51 -1 2 -8 128.63 18.19 -1 2 -8 118.87 20.97 1 -2 9 5.43 10.85 -1 2 -9 0.31 14.89 1 -1 0 520.74 61.05 1 -1 0 615.28 63.21 1 -1 0 609.71 61.54 -1 1 0 593.84 61.40 -1 1 0 627.34 61.66 -1 1 0 753.67 63.48 -1 1 0 613.33 64.47 1 -1 1 14.33 2.56 1 -1 1 18.89 3.05 1 -1 1 15.97 2.41 1 -1 1 14.45 9.21 1 -1 1 47.01 4.29 1 -1 1 48.91 7.42 1 -1 1 32.32 5.26 -1 1 -1 15.40 3.54 -1 1 -1 26.45 3.00 -1 1 -1 42.45 5.82 -1 1 -1 46.82 5.60 1 -1 2 263.49 29.08 1 -1 2 291.81 29.90 1 -1 2 274.82 28.02 1 -1 2 259.89 26.67 -1 1 -2 221.66 26.40 -1 1 -2 244.36 27.32 -1 1 -2 351.49 28.53 1 -1 3 2361.87 253.67 1 -1 3 2875.79 259.42 1 -1 3 2587.03 257.83 1 -1 3 2523.52 252.16 -1 1 -3 2435.50 253.94 -1 1 -3 2343.26 250.72 1 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55.14 8.89 -1 0 -2 41.95 5.85 1 0 3 114.37 13.95 1 0 3 120.00 19.35 1 0 3 133.07 19.33 -1 0 -3 96.09 13.12 -1 0 -3 87.11 13.67 1 0 4 20.42 8.68 1 0 4 21.83 17.87 1 0 4 13.55 20.38 -1 0 -4 13.78 10.58 -1 0 -5 457.38 51.65 -1 0 -5 471.39 54.40 -1 0 -5 557.56 54.47 1 0 6 227.30 25.06 1 0 6 252.73 32.44 1 0 6 263.87 35.49 -1 0 -6 201.10 24.95 -1 0 -6 256.64 28.93 -1 0 -6 194.14 26.77 1 0 7 21.60 8.14 1 0 7 23.79 17.58 1 0 7 31.37 25.03 -1 0 -7 35.30 8.34 -1 0 -7 13.87 13.36 -1 0 -7 21.38 12.35 1 0 8 8.53 26.93 -1 0 -8 14.26 14.44 -1 0 -8 5.37 13.58 1 0 9 1.98 27.52 1 1 0 152.08 20.80 1 1 0 244.78 21.98 1 1 0 221.03 21.91 1 1 0 228.42 21.75 1 1 0 219.91 22.85 -1 -1 0 194.62 20.97 -1 -1 0 332.97 35.77 -1 -1 0 206.48 21.97 -1 -1 0 236.46 22.64 -1 -1 0 258.86 21.83 1 1 1 185.85 19.98 1 1 1 193.34 20.08 1 1 1 234.69 21.31 1 1 1 203.61 24.66 1 1 1 254.49 21.11 -1 -1 -1 138.14 20.36 -1 -1 -1 203.54 20.15 -1 -1 -1 252.16 21.58 1 1 2 2016.65 195.13 1 1 2 1911.52 197.30 1 1 2 1999.38 204.95 1 1 2 2238.39 198.75 -1 -1 -2 1526.59 193.80 -1 -1 -2 2036.27 195.69 -1 -1 -2 1884.81 194.23 1 1 3 316.81 31.61 1 1 3 283.01 36.92 1 1 3 329.13 37.14 1 1 3 378.64 32.23 -1 -1 -3 215.17 31.49 -1 -1 -3 315.71 31.07 1 1 4 66.66 9.06 1 1 4 63.78 7.62 -1 -1 -4 62.64 9.63 -1 -1 -4 75.82 17.97 -1 -1 -4 46.84 7.32 1 1 5 112.54 15.92 1 1 5 127.57 27.56 1 1 5 134.78 28.11 1 1 5 163.27 15.08 -1 -1 -5 108.16 22.50 -1 -1 -5 131.85 14.56 1 1 6 -0.57 5.20 1 1 6 3.63 20.56 1 1 6 -4.88 21.81 -1 -1 -6 4.17 16.09 1 1 7 2068.82 217.32 1 1 7 2046.23 218.46 -1 -1 -7 2018.36 213.56 -1 -1 -7 1953.89 234.08 1 1 8 -3.12 23.65 1 1 8 -7.20 26.78 -1 -1 -8 3.81 18.72 -1 -1 -8 5.07 13.92 1 1 9 271.72 44.09 -1 -1 -9 284.03 37.48 1 1 10 20.56 28.98 1 2 0 196.50 19.95 1 2 0 222.25 21.47 1 2 0 213.27 21.71 1 2 0 199.58 23.89 -1 -2 0 152.74 19.99 -1 -2 0 212.92 21.26 -1 -2 0 202.64 21.12 1 2 1 67.40 8.24 1 2 1 84.11 9.34 1 2 1 81.99 9.59 1 2 1 88.45 10.85 1 2 1 92.39 15.80 -1 -2 -1 73.90 8.79 -1 -2 -1 87.65 9.22 -1 -2 -1 79.92 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-2 40.96 14.89 -10 1 -2 28.66 13.34 10 -1 3 20.35 18.83 10 -1 3 7.97 11.09 -10 1 -3 49.79 15.19 -10 1 -3 25.01 12.94 10 -1 4 -7.92 18.48 10 -1 4 2.13 10.21 -10 1 -4 3.04 13.87 -10 1 -4 0.07 12.16 10 -1 5 19.25 18.55 -10 1 -5 20.34 14.28 10 -1 6 -6.51 17.33 -10 1 -6 0.17 13.75 10 -1 7 32.82 19.02 10 0 0 43.41 5.89 10 0 0 39.46 6.82 10 0 0 17.35 17.73 10 0 0 21.32 11.38 -10 0 0 31.78 13.16 10 0 1 40.75 5.72 10 0 1 44.40 6.47 10 0 1 19.07 18.52 10 0 1 19.22 11.04 -10 0 -1 28.30 12.51 10 0 2 39.26 6.96 10 0 2 22.13 18.86 10 0 2 19.52 10.86 -10 0 -2 47.02 13.84 -10 0 -2 31.93 12.30 10 0 3 0.00 3.22 10 0 3 -3.77 19.23 10 0 3 -0.75 9.11 -10 0 -3 0.00 13.04 -10 0 -3 -4.44 11.57 10 0 4 22.46 18.33 -10 0 -4 35.97 14.59 -10 0 -4 3.26 11.75 10 0 5 34.58 18.29 -10 0 -5 8.49 14.22 10 0 6 5.47 18.16 -10 0 -6 12.51 14.05 10 0 7 4.36 14.87 -10 0 -7 0.30 14.07 10 1 0 12.41 3.77 10 1 0 18.38 4.68 10 1 0 17.82 16.25 -10 -1 0 11.61 11.89 10 1 1 28.84 17.92 -10 -1 -1 67.90 11.12 -10 -1 -1 27.57 11.90 -10 -1 -1 17.09 7.84 10 1 2 31.51 5.65 10 1 2 21.67 18.54 -10 -1 -2 58.57 12.47 -10 -1 -2 43.13 12.35 -10 -1 -2 30.47 8.68 10 1 3 34.01 5.63 10 1 3 61.52 19.88 -10 -1 -3 86.78 14.43 -10 -1 -3 40.67 12.83 -10 -1 -3 39.34 9.68 10 1 4 11.42 18.08 10 1 4 21.17 16.45 -10 -1 -4 7.00 12.62 -10 -1 -4 12.20 11.36 -10 -1 -4 11.94 8.45 10 1 5 -2.69 17.66 10 1 5 -6.49 16.08 -10 -1 -5 7.62 13.07 10 1 6 1.95 16.12 -10 -1 -6 3.61 13.32 10 1 7 201.35 32.69 -10 -1 -7 247.05 30.88 10 1 8 3.92 17.13 10 2 0 11.13 3.20 10 2 0 0.05 13.97 -10 -2 0 8.73 7.75 -10 -2 0 0.25 11.18 -10 -2 0 4.09 8.17 10 2 1 3.62 4.75 10 2 1 8.14 15.71 -10 -2 -1 0.00 8.08 -10 -2 -1 0.69 10.67 -10 -2 -1 14.77 9.04 10 2 2 16.22 4.20 10 2 2 9.89 17.14 10 2 2 6.97 15.69 -10 -2 -2 23.41 9.28 -10 -2 -2 14.20 10.89 -10 -2 -2 19.59 9.38 10 2 3 -1.02 3.47 10 2 3 13.67 17.87 10 2 3 5.51 15.78 -10 -2 -3 1.10 9.55 -10 -2 -3 6.01 10.76 -10 -2 -3 -2.85 9.22 10 2 4 264.50 38.69 10 2 4 302.81 39.40 -10 -2 -4 352.31 35.17 -10 -2 -4 283.69 34.13 -10 -2 -4 261.39 34.07 10 2 5 -5.07 17.93 10 2 5 -7.81 17.02 -10 -2 -5 6.09 11.22 10 2 6 10.37 17.70 -10 -2 -6 23.03 12.29 10 2 7 24.94 17.72 -10 -2 -7 13.62 12.23 10 2 8 -2.10 18.46 -10 -2 -8 3.86 12.38 10 3 0 33.56 6.86 -10 -3 0 40.75 8.91 -10 -3 0 23.02 11.32 -10 -3 0 27.88 10.55 10 3 1 241.01 28.91 10 3 1 271.35 36.51 -10 -3 -1 338.06 31.04 -10 -3 -1 259.59 31.38 -10 -3 -1 253.45 32.02 10 3 2 -1.02 3.60 10 3 2 2.77 14.92 10 3 2 0.00 16.01 -10 -3 -2 -1.57 8.01 -10 -3 -2 1.78 10.40 -10 -3 -2 1.97 9.85 10 3 3 24.78 4.95 10 3 3 28.49 17.23 10 3 3 38.69 17.85 -10 -3 -3 52.39 9.88 -10 -3 -3 31.41 11.58 -10 -3 -3 29.07 10.55 10 3 4 27.60 18.90 10 3 4 47.57 18.01 -10 -3 -4 38.22 10.37 -10 -3 -4 28.87 11.54 -10 -3 -4 31.86 11.04 10 3 5 14.10 17.21 -10 -3 -5 -2.87 9.52 10 3 6 245.88 36.75 -10 -3 -6 290.82 32.69 10 3 7 14.16 18.14 -10 -3 -7 0.16 9.86 10 3 8 74.76 21.78 -10 -3 -8 104.15 16.13 10 4 0 16.95 4.80 10 4 0 4.19 13.23 -10 -4 0 22.19 7.71 -10 -4 0 14.30 10.55 -10 -4 0 6.12 23.39 -10 -4 0 12.81 10.11 10 4 1 1.90 3.84 -10 -4 -1 2.98 7.19 -10 -4 -1 3.21 10.19 -10 -4 -1 -0.54 9.28 10 4 2 11.55 4.08 10 4 2 -0.18 13.66 10 4 2 11.85 16.54 -10 -4 -2 12.04 7.61 -10 -4 -2 0.14 9.97 -10 -4 -2 2.75 9.40 10 4 3 183.72 24.23 10 4 3 282.15 33.46 10 4 3 358.77 35.29 -10 -4 -3 322.39 27.83 -10 -4 -3 272.74 28.14 -10 -4 -3 243.95 28.15 10 4 4 55.09 18.96 -10 -4 -4 41.85 10.18 -10 -4 -4 30.95 10.86 -10 -4 -4 32.09 11.08 10 4 5 15.08 18.86 -10 -4 -5 44.45 9.78 -10 -4 -5 15.12 10.53 10 4 6 10.82 19.55 -10 -4 -6 46.59 10.97 10 4 7 16.28 18.92 -10 -4 -7 15.28 9.07 10 4 8 -3.04 18.44 -10 -4 -8 9.06 9.36 10 5 0 293.27 31.28 10 5 0 255.18 36.71 -10 -5 0 375.11 32.98 -10 -5 0 251.73 33.37 -10 -5 0 306.03 42.52 -10 -5 0 248.12 33.51 10 5 1 14.98 4.47 10 5 1 3.03 13.35 -10 -5 -1 8.85 7.26 -10 -5 -1 15.74 10.43 -10 -5 -1 7.80 23.21 -10 -5 -1 9.59 9.50 10 5 2 20.72 4.73 -10 -5 -2 35.20 8.25 -10 -5 -2 18.89 10.40 -10 -5 -2 9.55 9.96 10 5 3 1.56 3.61 10 5 3 -3.48 18.32 -10 -5 -3 4.05 7.37 -10 -5 -3 3.16 9.62 -10 -5 -3 6.17 10.17 10 5 4 33.52 5.72 10 5 4 39.81 20.57 -10 -5 -4 96.77 10.86 -10 -5 -4 72.80 11.79 -10 -5 -4 39.87 12.03 10 5 5 14.87 19.27 -10 -5 -5 0.86 7.80 -10 -5 -5 4.24 10.83 10 5 6 24.98 21.07 -10 -5 -6 85.22 12.57 10 5 7 4.65 20.99 -10 -5 -7 27.80 9.23 10 5 8 7.02 20.06 -10 -5 -8 15.53 8.49 10 6 0 -0.22 4.25 10 6 0 -5.98 15.52 -10 -6 0 -0.35 6.49 -10 -6 0 0.63 9.74 -10 -6 0 -3.16 24.41 -10 -6 0 0.02 10.33 10 6 1 16.42 4.59 10 6 1 10.92 15.67 -10 -6 -1 28.87 7.63 -10 -6 -1 9.18 9.98 -10 -6 -1 5.80 23.47 -10 -6 -1 8.13 10.57 10 6 2 1.35 3.86 10 6 2 -1.29 12.99 -10 -6 -2 2.42 6.81 -10 -6 -2 -0.19 9.20 -10 -6 -2 0.00 20.89 -10 -6 -2 4.72 10.85 10 6 3 77.34 10.25 10 6 3 73.88 23.92 -10 -6 -3 130.53 13.52 -10 -6 -3 80.57 13.93 -10 -6 -3 86.65 15.77 10 6 4 0.80 3.22 10 6 4 1.89 20.88 -10 -6 -4 2.87 7.36 -10 -6 -4 15.82 9.52 -10 -6 -4 -1.58 11.74 10 6 5 8.51 22.57 -10 -6 -5 50.93 9.38 -10 -6 -5 28.66 10.08 -10 -6 -5 19.71 12.33 10 6 6 7.16 22.18 -10 -6 -6 17.67 7.79 10 6 7 80.62 26.47 -10 -6 -7 110.49 14.86 10 6 8 1.18 21.36 -10 -6 -8 7.38 8.08 10 7 0 71.61 9.59 10 7 0 69.28 18.46 -10 -7 0 90.62 11.43 -10 -7 0 70.18 13.44 -10 -7 0 58.39 26.65 -10 -7 0 61.85 15.65 10 7 1 27.78 5.38 10 7 1 18.65 15.45 -10 -7 -1 24.52 7.58 -10 -7 -1 14.97 22.80 -10 -7 -1 20.89 12.75 10 7 2 9.38 4.17 10 7 2 8.26 14.74 -10 -7 -2 14.65 6.87 -10 -7 -2 11.04 9.35 -10 -7 -2 0.00 19.47 -10 -7 -2 11.93 12.47 10 7 3 2.65 3.66 -10 -7 -3 2.57 6.75 -10 -7 -3 -2.53 9.11 -10 -7 -3 4.99 16.13 -10 -7 -3 3.15 12.20 10 7 4 237.40 37.18 -10 -7 -4 204.21 23.79 -10 -7 -4 193.22 24.41 -10 -7 -4 201.39 26.76 10 7 5 13.74 25.82 -10 -7 -5 25.86 7.78 -10 -7 -5 2.56 8.88 -10 -7 -5 2.79 11.79 10 7 6 5.77 25.67 -10 -7 -6 20.61 8.06 10 7 7 5.84 25.65 -10 -7 -7 19.16 8.08 10 8 0 3.27 4.47 10 8 0 -2.05 14.80 -10 -8 0 -0.89 5.89 -10 -8 0 -7.75 10.02 -10 -8 0 0.64 23.32 -10 -8 0 -4.14 12.44 10 8 1 198.68 22.65 10 8 1 201.10 28.72 -10 -8 -1 265.36 24.44 -10 -8 -1 169.00 24.91 -10 -8 -1 199.79 33.01 -10 -8 -1 207.63 27.66 10 8 2 5.25 4.11 -10 -8 -2 15.34 6.97 -10 -8 -2 -0.28 9.01 -10 -8 -2 -2.37 18.08 -10 -8 -2 -3.86 12.41 10 8 3 10.82 3.89 -10 -8 -3 11.81 6.91 -10 -8 -3 5.31 8.60 -10 -8 -3 6.52 15.44 -10 -8 -3 6.77 11.97 10 8 4 18.90 3.98 10 8 4 4.51 28.08 -10 -8 -4 14.88 7.03 -10 -8 -4 4.86 8.75 -10 -8 -4 1.07 13.85 -10 -8 -4 11.19 11.25 10 8 5 -9.00 28.86 -10 -8 -5 26.04 8.32 -10 -8 -5 11.40 8.76 -10 -8 -5 2.02 11.24 10 8 6 186.25 43.19 -10 -8 -6 278.81 30.00 10 8 7 7.72 28.94 10 9 0 12.01 4.65 10 9 0 11.28 14.76 -10 -9 0 12.49 6.94 -10 -9 0 9.21 9.79 -10 -9 0 3.09 21.51 -10 -9 0 1.23 11.77 10 9 1 18.63 4.70 10 9 1 12.80 15.44 -10 -9 -1 17.36 6.78 -10 -9 -1 3.11 9.67 -10 -9 -1 7.76 19.82 -10 -9 -1 6.40 11.86 10 9 2 6.39 4.16 10 9 2 5.25 15.01 -10 -9 -2 18.90 6.97 -10 -9 -2 6.45 9.03 -10 -9 -2 8.69 16.17 -10 -9 -2 -0.29 11.62 10 9 3 155.68 17.76 -10 -9 -3 190.95 19.97 -10 -9 -3 149.55 20.51 -10 -9 -3 183.00 25.00 -10 -9 -3 160.59 22.25 10 9 4 7.70 3.77 -10 -9 -4 3.48 6.38 -10 -9 -4 18.80 8.73 -10 -9 -4 16.04 14.06 -10 -9 -4 16.15 11.41 10 9 5 73.25 32.81 -10 -9 -5 71.93 12.00 -10 -9 -5 54.03 15.82 -10 -9 -5 72.49 14.31 10 9 6 1.02 30.84 10 10 0 153.45 23.78 -10 -10 0 170.49 20.97 -10 -10 0 148.91 29.58 -10 -10 -1 25.65 10.05 -10 -10 -1 34.54 19.07 -10 -10 -2 49.49 11.01 -10 -10 -2 38.03 16.92 -10 -10 -3 5.25 8.64 -10 -10 -3 9.33 14.22 10 10 4 4.92 3.79 -10 -10 -4 -3.44 13.49 10 10 5 45.46 34.88 -10 -10 -5 59.66 15.41 11 -1 0 1.95 19.19 -11 1 0 -3.23 13.05 11 -1 1 10.97 19.15 -11 1 -1 0.00 12.61 11 -1 2 6.11 4.85 11 -1 2 14.13 19.55 11 -1 2 6.64 10.63 -11 1 -2 3.26 13.01 11 -1 3 140.13 24.89 11 -1 3 116.87 17.97 -11 1 -3 101.85 20.12 -11 1 -3 115.46 19.31 11 -1 4 -5.16 18.46 -11 1 -4 4.18 13.05 11 0 0 140.60 18.14 11 0 0 186.22 19.28 11 0 0 221.37 29.28 11 0 0 175.07 23.23 11 0 1 7.00 18.73 11 0 1 -1.85 8.78 -11 0 -1 -0.62 12.24 11 0 2 4.24 4.13 11 0 2 4.42 18.70 -11 0 -2 7.40 11.26 -11 0 -2 12.98 12.25 11 0 3 37.52 19.05 -11 0 -3 50.71 13.88 -11 0 -3 29.26 13.14 -11 0 -3 31.91 8.16 11 0 4 -3.49 18.48 -11 0 -4 -2.22 12.97 -11 0 -4 -0.48 11.89 -11 0 -4 2.06 7.58 11 0 5 155.75 27.00 11 0 6 -0.75 18.16 11 1 0 0.85 3.04 11 1 0 4.12 3.69 11 1 0 -1.16 17.22 -11 -1 0 -2.47 12.30 -11 -1 0 -0.14 7.63 11 1 1 8.38 5.34 11 1 1 8.23 17.25 -11 -1 -1 12.55 12.08 -11 -1 -1 18.27 8.29 11 1 2 229.09 34.59 -11 -1 -2 267.61 29.63 -11 -1 -2 220.33 29.94 -11 -1 -2 249.96 30.46 11 1 3 7.67 3.71 11 1 3 30.08 20.05 -11 -1 -3 18.04 11.41 -11 -1 -3 16.30 11.88 -11 -1 -3 27.07 9.27 11 1 4 58.00 21.42 -11 -1 -4 101.41 16.53 -11 -1 -4 117.16 16.87 -11 -1 -4 80.22 14.71 11 1 5 -0.02 18.19 -11 -1 -5 2.49 12.42 11 1 6 19.58 16.47 11 2 0 2.07 5.77 11 2 0 4.42 15.41 -11 -2 0 -1.95 11.96 -11 -2 0 9.32 9.18 11 2 1 51.91 8.67 11 2 1 69.74 19.75 -11 -2 -1 81.73 12.12 -11 -2 -1 91.97 14.70 -11 -2 -1 77.51 13.31 11 2 2 3.95 3.67 11 2 2 -0.42 17.00 -11 -2 -2 9.18 9.10 -11 -2 -2 6.11 11.28 -11 -2 -2 9.64 9.46 11 2 3 82.45 23.84 -11 -2 -3 141.45 18.08 -11 -2 -3 138.82 19.10 -11 -2 -3 112.81 18.06 11 2 4 37.62 20.43 11 2 4 48.53 18.35 -11 -2 -4 58.15 11.83 -11 -2 -4 34.77 12.69 -11 -2 -4 30.38 11.28 11 2 5 26.56 17.23 -11 -2 -5 23.69 11.24 11 2 6 23.76 17.68 11 3 0 30.96 5.95 11 3 0 15.79 15.02 -11 -3 0 26.68 11.91 -11 -3 0 18.21 10.34 11 3 1 22.90 5.14 11 3 1 18.52 16.66 -11 -3 -1 68.23 9.89 -11 -3 -1 16.56 11.21 -11 -3 -1 14.85 10.50 11 3 2 19.91 4.91 11 3 2 23.16 17.23 -11 -3 -2 52.38 9.88 -11 -3 -2 25.29 11.62 -11 -3 -2 28.59 10.96 11 3 3 21.62 4.66 11 3 3 20.33 17.59 11 3 3 16.84 17.13 -11 -3 -3 51.29 10.07 -11 -3 -3 24.08 11.75 -11 -3 -3 31.74 10.98 11 3 4 -8.65 17.95 11 3 4 8.45 16.65 -11 -3 -4 4.34 8.43 -11 -3 -4 0.10 11.19 -11 -3 -4 3.84 9.56 11 3 5 9.51 17.59 -11 -3 -5 16.24 9.66 11 3 6 -0.25 16.95 -11 -3 -6 2.75 9.32 11 3 7 -1.43 17.35 11 4 0 16.48 4.78 -11 -4 0 48.37 8.66 -11 -4 0 15.15 11.04 -11 -4 0 0.91 10.43 11 4 1 0.28 3.98 11 4 1 6.42 14.35 -11 -4 -1 9.51 7.69 -11 -4 -1 -3.46 10.54 -11 -4 -1 2.65 9.45 11 4 2 0.33 3.67 11 4 2 4.94 15.00 -11 -4 -2 6.21 8.05 -11 -4 -2 6.07 10.72 -11 -4 -2 -1.34 9.84 11 4 3 4.57 3.83 11 4 3 8.96 17.11 11 4 3 2.93 17.04 -11 -4 -3 10.72 8.39 -11 -4 -3 15.36 10.96 -11 -4 -3 0.38 9.76 11 4 4 -2.06 16.92 -11 -4 -4 21.14 8.73 -11 -4 -4 6.06 11.01 -11 -4 -4 7.42 10.37 11 4 5 -0.73 17.85 -11 -4 -5 -0.56 8.26 11 4 6 2.69 17.86 -11 -4 -6 -4.77 8.93 11 4 7 5.94 18.01 11 5 0 21.70 5.00 11 5 0 9.95 14.01 -11 -5 0 39.49 8.17 -11 -5 0 17.87 11.17 -11 -5 0 15.04 10.70 11 5 1 3.30 4.03 -11 -5 -1 8.10 7.10 -11 -5 -1 0.94 10.40 -11 -5 -1 -0.15 10.02 11 5 2 9.40 4.24 11 5 2 8.87 13.75 -11 -5 -2 4.34 7.33 -11 -5 -2 12.33 10.57 -11 -5 -2 4.66 10.04 11 5 3 2.48 3.70 -11 -5 -3 -1.33 7.65 -11 -5 -3 3.83 10.23 -11 -5 -3 0.02 10.22 11 5 4 6.77 18.00 -11 -5 -4 13.00 8.23 -11 -5 -4 5.57 10.01 -11 -5 -4 9.30 10.69 11 5 5 278.73 37.59 -11 -5 -5 266.91 30.85 11 5 6 -3.64 18.36 -11 -5 -6 -0.30 7.59 11 5 7 46.48 20.20 11 6 0 15.82 4.75 11 6 0 9.80 15.40 -11 -6 0 11.34 7.06 -11 -6 0 9.50 10.89 -11 -6 0 18.78 25.25 -11 -6 0 13.69 10.86 11 6 1 0.95 4.13 11 6 1 9.43 13.95 -11 -6 -1 8.81 6.91 -11 -6 -1 8.11 10.55 -11 -6 -1 -2.59 11.18 11 6 2 127.48 17.36 -11 -6 -2 254.55 21.16 -11 -6 -2 183.86 21.56 -11 -6 -2 184.52 22.74 11 6 3 4.13 3.74 -11 -6 -3 2.24 7.36 -11 -6 -3 9.78 9.94 -11 -6 -3 12.17 12.12 11 6 4 60.51 21.38 -11 -6 -4 52.48 9.44 -11 -6 -4 24.24 11.38 -11 -6 -4 35.14 13.33 11 6 5 13.62 20.14 -11 -6 -5 21.94 8.60 -11 -6 -5 19.53 10.28 -11 -6 -5 16.42 12.60 11 6 6 4.53 19.82 11 7 0 0.00 4.35 11 7 0 4.03 15.44 -11 -7 0 1.73 6.58 -11 -7 0 -2.29 10.48 -11 -7 0 2.86 25.70 -11 -7 0 -1.00 12.47 11 7 1 42.20 6.67 11 7 1 39.54 16.54 -11 -7 -1 54.75 9.21 -11 -7 -1 28.13 11.76 -11 -7 -1 12.59 25.80 -11 -7 -1 33.62 13.26 11 7 2 27.53 5.05 -11 -7 -2 22.42 7.59 -11 -7 -2 15.86 10.47 -11 -7 -2 15.22 12.81 11 7 3 8.24 4.06 -11 -7 -3 29.63 8.07 -11 -7 -3 7.98 9.76 -11 -7 -3 9.75 12.39 -11 -7 -4 272.64 26.35 -11 -7 -4 179.45 26.36 -11 -7 -4 208.09 28.80 11 7 5 29.01 23.27 -11 -7 -5 42.20 11.24 -11 -7 -5 50.22 14.27 11 7 6 41.86 23.29 11 8 0 35.24 16.93 -11 -8 0 66.51 10.05 -11 -8 0 63.95 12.80 -11 -8 0 29.20 26.23 11 8 1 180.83 28.43 -11 -8 -1 238.08 23.61 -11 -8 -1 165.00 24.69 -11 -8 -1 229.30 36.24 -11 -8 -1 177.98 26.73 11 8 2 25.76 4.94 -11 -8 -2 16.75 7.35 -11 -8 -2 18.29 10.05 -11 -8 -2 52.31 24.07 -11 -8 -2 14.63 13.19 11 8 3 4.86 3.82 -11 -8 -3 2.69 9.59 -11 -8 -3 7.27 12.79 -11 -8 -4 8.75 9.36 -11 -8 -4 15.22 12.29 11 8 5 -3.29 25.27 -11 -8 -5 10.13 9.44 -11 -8 -5 8.36 11.96 11 9 1 -4.86 15.64 -11 -9 -1 7.20 24.03 -11 -9 -2 0.02 20.97 -11 -9 -3 10.52 18.79 12 2 1 -0.01 17.70 12 2 2 17.07 18.59 -12 -2 -2 14.57 9.08 12 2 3 -2.06 18.55 -12 -2 -3 6.53 11.88 12 2 4 107.36 25.38 -12 -2 -4 122.84 19.00 12 3 0 5.85 15.66 12 3 1 115.51 24.32 -12 -3 -1 130.17 19.17 12 3 2 0.00 3.81 12 3 2 -0.73 18.97 -12 -3 -2 1.88 8.15 -12 -3 -2 -3.71 11.33 12 3 3 15.89 18.38 -12 -3 -3 10.80 11.55 -12 -3 -3 14.39 10.39 12 3 4 0.00 17.05 -12 -3 -4 6.98 12.19 -12 -3 -4 10.18 10.50 12 4 0 0.00 14.45 -12 -4 0 5.77 11.62 12 4 1 1.99 14.98 -12 -4 -1 27.24 8.45 -12 -4 -1 24.25 11.68 12 4 2 0.60 4.00 12 4 2 -2.29 16.72 -12 -4 -2 1.27 7.58 -12 -4 -2 -0.22 11.16 -12 -4 -2 8.09 10.30 -12 -4 -3 148.32 20.30 -12 -4 -3 134.79 19.59 12 4 4 -7.88 17.63 -12 -4 -4 11.37 11.77 -12 -4 -4 11.01 10.23 12 4 5 52.91 20.72 -12 -5 0 99.48 16.88 12 5 1 7.62 14.67 -12 -5 -1 8.64 7.51 -12 -5 -1 12.26 11.27 12 5 2 17.06 17.08 -12 -5 -2 27.09 8.59 -12 -5 -2 15.46 11.55 12 5 3 1.91 3.67 -12 -5 -3 8.05 10.88 -12 -5 -3 -3.71 10.31 -12 -5 -4 22.15 11.51 -12 -5 -4 19.67 11.48 12 5 5 24.00 18.71 -12 -5 -5 33.63 12.13 12 6 0 0.00 13.51 -12 -6 0 4.64 6.73 12 6 3 19.82 4.50 -12 -6 -3 11.80 10.73 -12 -6 -4 29.28 11.61 12 6 5 -14.11 19.70 -12 -6 -5 10.95 11.06 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 47408 _olex2_submission_special_instructions 'No special instructions were received' _chemical_properties_physical Oxygen-sensitive,Photo-sensitive _exptl_crystal_preparation 'Magnetic properties'