####################################################################### # # 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_10_cr3_a405nm_a _database_code_depnum_ccdc_archive 'CCDC 2352263' 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_10_cr3_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. ; # end Validation Reply Form _audit_creation_date 2024-04-28 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _shelx_SHELXL_version_number 2014/7 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Evans, P. (2006) Acta Cryst. D62, 72-82. Evans, P. R. and Murshudov, G. N. (2013) Acta Cryst. D69, 1204-1214. Winn, M. D. et al. (2011) Acta Cryst. D67, 235-242. Winter, G. (2010) J. Appl. Cryst. 43, 186-190. Winter, G. et al. (2018) Acta Cryst. D74, 85-97. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C7 K3.806 Mo N7 O2, 0.194(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 0.0032 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2029 0.2500 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.8879 0.6654 '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 0.0108 0.0057 '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 9.598(4) _cell_length_b 9.710(2) _cell_length_c 9.752(3) _cell_angle_alpha 66.10(2) _cell_angle_beta 87.91(3) _cell_angle_gamma 88.84(3) _cell_volume 830.4(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3335 _cell_measurement_temperature 30(1) _cell_measurement_theta_max 28.0622230362 _cell_measurement_theta_min 2.20933499389 _shelx_estimated_absorpt_T_max 0.984 _shelx_estimated_absorpt_T_min 0.938 _exptl_absorpt_coefficient_mu 1.627 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.997056627615 _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 1.866 _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 0.1160 _diffrn_reflns_av_unetI/netI 0.1209 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 12741 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 24.415 _diffrn_reflns_theta_max 25.496 _diffrn_reflns_theta_min 2.058 _diffrn_ambient_temperature 30.0(10) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.975 _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 2293 _reflns_number_total 3306 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'DIALS 2theta refinement, DIALS 1.10.2-g9c23cb36c-release' _computing_data_collection ? _computing_data_reduction ; aimless (Evans, P. R. and Murshudov, G. N., 2013) ccp4 (Winn, M. D. et al., 2011) DIALS 1.10.2-g9c23cb36c-release (Winter, G. et al., 2018) pointless (Evans, P., 2006) XIA2 0.5.580-g8b4a78df-dials-1.10 (Winter, G., 2010) ; _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 1.974 _refine_diff_density_min -1.128 _refine_diff_density_rms 0.165 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 3306 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0864 _refine_ls_R_factor_gt 0.0567 _refine_ls_restrained_S_all 0.996 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1332 _refine_ls_wR_factor_ref 0.1444 _refine_special_details ? _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints C7B: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A Mo1B: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A 2. Others Sof(K1C)=1-FVAR(1) Sof(K1B)=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 K1B K -0.3552(3) 0.8261(3) 0.2877(14) 0.0314(15) Uani 0.81(3) 1 d . . P A 1 O2B O -0.5575(7) 0.7363(6) 0.5285(6) 0.0567(16) Uani 1 1 d . . . A 1 O1B O -0.2519(8) 0.8740(6) 0.5412(6) 0.0676(18) Uani 1 1 d . . . A 1 N1B N 0.2675(7) 0.8620(6) -0.2170(7) 0.0452(17) Uani 1 1 d . . . A 1 C1B C 0.2573(7) 0.7980(6) -0.0887(8) 0.0290(16) Uani 1 1 d . . . A 1 K2B K 0.05484(17) 0.06964(12) 0.21512(16) 0.0316(4) Uani 1 1 d . . . A 1 N2B N -0.0813(7) 0.8115(5) 0.1480(7) 0.0319(14) Uani 1 1 d . . . A 1 C2B C 0.0304(8) 0.7648(6) 0.1553(7) 0.0229(15) Uani 1 1 d . . . A 1 C3B C 0.1690(7) 0.4814(5) 0.1339(7) 0.0233(14) Uani 1 1 d . . . A 1 N3B N 0.1287(6) 0.3778(5) 0.1189(6) 0.0253(12) Uani 1 1 d . . . A 1 K3B K 0.84442(17) 0.47147(13) 0.22479(16) 0.0307(4) Uani 1 1 d . . . A 1 C4B C 0.4602(7) 0.6120(6) 0.1442(7) 0.0233(14) Uani 1 1 d . . . A 1 N4B N 0.5736(7) 0.5752(5) 0.1345(6) 0.0298(13) Uani 1 1 d . . . A 1 K4B K 0.43500(16) 1.25592(12) 0.22129(16) 0.0304(4) Uani 1 1 d . . . A 1 C5B C 0.3228(8) 0.8900(6) 0.1627(7) 0.0311(16) Uani 1 1 d . . . A 1 N5B N 0.3645(6) 1.0034(5) 0.1593(7) 0.0383(16) Uani 1 1 d . . . A 1 C6B C 0.2536(8) 0.5452(6) 0.3987(8) 0.0319(17) Uani 1 1 d . . . A 1 N6B N 0.2648(7) 0.4665(6) 0.5253(7) 0.0438(17) Uani 1 1 d . . . A 1 C7B C 0.1486(12) 0.8152(8) 0.5088(9) 0.054(2) Uani 1 1 d . . . A 1 N7B N 0.0241(12) 0.8107(9) 0.5270(10) 0.082(3) Uani 1 1 d . . . A 1 K1C K -0.3555(14) 0.842(2) 0.214(6) 0.030(6) Uani 0.19(3) 1 d . . P A 3 Mo1B Mo 0.24604(6) 0.68163(5) 0.15830(6) 0.0242(2) Uani 1 1 d . . . A 1 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 K1B 0.0207(14) 0.0281(9) 0.046(4) -0.0162(13) -0.0008(15) 0.0009(8) O2B 0.059(5) 0.059(3) 0.062(3) -0.034(3) -0.019(3) 0.001(3) O1B 0.084(6) 0.055(3) 0.050(3) -0.008(2) -0.001(3) 0.002(3) N1B 0.047(5) 0.046(3) 0.041(4) -0.016(3) -0.004(3) 0.006(3) C1B 0.009(4) 0.024(2) 0.061(5) -0.025(3) -0.004(3) 0.003(3) K2B 0.0261(10) 0.0215(5) 0.0483(9) -0.0148(5) -0.0063(7) -0.0007(6) N2B 0.015(4) 0.026(2) 0.058(4) -0.021(2) -0.002(3) -0.002(2) C2B 0.020(5) 0.018(2) 0.034(3) -0.014(2) -0.003(3) -0.005(3) C3B 0.011(4) 0.018(2) 0.037(3) -0.007(2) -0.005(3) 0.005(2) N3B 0.016(4) 0.023(2) 0.037(3) -0.0121(19) 0.000(3) -0.001(2) K3B 0.0241(10) 0.0274(6) 0.0427(8) -0.0164(5) -0.0030(7) 0.0041(6) C4B 0.013(4) 0.022(2) 0.038(3) -0.016(2) -0.003(3) -0.002(3) N4B 0.026(4) 0.028(2) 0.038(3) -0.016(2) 0.000(3) -0.003(3) K4B 0.0219(10) 0.0241(5) 0.0488(9) -0.0181(6) -0.0047(7) -0.0002(6) C5B 0.024(5) 0.024(3) 0.047(4) -0.016(2) -0.005(3) 0.002(3) N5B 0.017(4) 0.027(2) 0.077(4) -0.027(3) 0.000(3) 0.002(2) C6B 0.033(5) 0.028(3) 0.040(4) -0.020(3) 0.004(3) -0.005(3) N6B 0.047(5) 0.042(3) 0.046(4) -0.021(3) -0.003(3) -0.002(3) C7B 0.072(8) 0.038(3) 0.049(5) -0.013(3) -0.016(5) 0.008(5) N7B 0.095(9) 0.064(5) 0.075(6) -0.015(4) 0.000(6) -0.002(6) K1C 0.022(6) 0.027(4) 0.048(17) -0.023(7) 0.008(6) -0.002(3) Mo1B 0.0131(4) 0.0165(2) 0.0460(4) -0.0155(2) -0.0046(3) 0.0012(2) _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 K1B O2B 2.850(12) . ? K1B O1B 2.905(13) . ? K1B N1B 2.954(6) 2_575 ? K1B C1B 3.499(7) 2_575 ? K1B N2B 2.945(10) . ? K1B K3B 4.156(6) 1_455 ? K1B C4B 3.480(9) 1_455 ? K1B N4B 3.424(10) 1_455 ? K1B K4B 4.411(4) 1_455 ? K1B C5B 3.318(9) 1_455 ? K1B N5B 3.175(7) 1_455 ? K1B N6B 2.824(8) 2_566 ? O2B K4B 2.775(5) 2_576 ? O1B K2B 3.309(7) 2_566 ? O1B K4B 2.733(7) 2_576 ? N1B K1B 2.954(6) 2_575 ? N1B C1B 1.151(9) . ? N1B K2B 3.152(7) 2_565 ? N1B K3B 3.463(6) 2_665 ? N1B K4B 3.060(7) 2_675 ? C1B K1B 3.499(7) 2_575 ? C1B K2B 3.313(7) 2_565 ? C1B K4B 3.298(7) 2_675 ? C1B Mo1B 2.207(8) . ? K2B O1B 3.309(7) 2_566 ? K2B N1B 3.152(7) 2_565 ? K2B C1B 3.313(7) 2_565 ? K2B N2B 3.251(6) 2_565 ? K2B N2B 3.153(5) 1_545 ? K2B C2B 3.255(5) 1_545 ? K2B N3B 2.846(4) . ? K2B C5B 3.219(7) 1_545 ? K2B N5B 3.103(6) 1_545 ? K2B C7B 3.080(8) 1_545 ? K2B N7B 3.231(10) 2_566 ? K2B N7B 3.071(8) 1_545 ? N2B K2B 3.251(6) 2_565 ? N2B K2B 3.153(5) 1_565 ? N2B C2B 1.149(8) . ? N2B K3B 3.166(5) 1_455 ? C2B K2B 3.255(5) 1_565 ? C2B K2B 3.430(6) 2_565 ? C2B K3B 3.211(5) 1_455 ? C2B Mo1B 2.203(7) . ? C3B N3B 1.150(7) . ? C3B K3B 3.346(6) 2_665 ? C3B K3B 3.200(7) 1_455 ? C3B K4B 3.234(6) 1_545 ? C3B Mo1B 2.198(5) . ? N3B K3B 3.070(5) 2_665 ? N3B K3B 3.129(6) 1_455 ? N3B K4B 3.187(6) 1_545 ? K3B K1B 4.156(6) 1_655 ? K3B N1B 3.463(6) 2_665 ? K3B N2B 3.166(5) 1_655 ? K3B C2B 3.211(5) 1_655 ? K3B C3B 3.346(6) 2_665 ? K3B C3B 3.200(7) 1_655 ? K3B N3B 3.129(6) 1_655 ? K3B N3B 3.070(5) 2_665 ? K3B N4B 2.809(7) . ? K3B N6B 2.895(6) 2_666 ? K3B C7B 2.941(8) 2_666 ? K3B N7B 3.110(9) 2_666 ? C4B K1B 3.480(9) 1_655 ? C4B N4B 1.150(8) . ? C4B K4B 3.383(6) 2_675 ? C4B K4B 3.239(5) 1_545 ? C4B Mo1B 2.168(7) . ? N4B K1B 3.424(10) 1_655 ? N4B K4B 3.172(5) 1_545 ? N4B K4B 3.185(6) 2_675 ? K4B O2B 2.775(5) 2_576 ? K4B O1B 2.733(7) 2_576 ? K4B N1B 3.060(7) 2_675 ? K4B C1B 3.298(7) 2_675 ? K4B K2B 4.118(3) 1_565 ? K4B C3B 3.234(6) 1_565 ? K4B N3B 3.187(6) 1_565 ? K4B C4B 3.383(6) 2_675 ? K4B C4B 3.239(5) 1_565 ? K4B N4B 3.172(5) 1_565 ? K4B N4B 3.185(6) 2_675 ? K4B N5B 2.852(5) . ? C5B K1B 3.318(9) 1_655 ? C5B K2B 3.219(7) 1_565 ? C5B N5B 1.167(7) . ? C5B Mo1B 2.184(5) . ? N5B K1B 3.175(7) 1_655 ? N5B K2B 3.103(6) 1_565 ? C6B N6B 1.167(8) . ? C6B Mo1B 2.179(7) . ? N6B K1B 2.824(8) 2_566 ? N6B K3B 2.895(6) 2_666 ? C7B K2B 3.080(8) 1_565 ? C7B K3B 2.941(8) 2_666 ? C7B N7B 1.201(13) . ? C7B Mo1B 4.190(9) . ? N7B K2B 3.071(8) 1_565 ? N7B K2B 3.231(10) 2_566 ? N7B K3B 3.110(9) 2_666 ? N7B Mo1B 4.693(10) . ? K1C K1C 4.97(9) 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 O2B K1B O1B 69.4(3) . . ? O2B K1B N1B 109.3(3) . 2_575 ? O2B K1B C1B 122.5(3) . 2_575 ? O2B K1B N2B 154.2(3) . . ? O2B K1B K3B 114.48(15) . 1_455 ? O2B K1B C4B 86.87(17) . 1_455 ? O2B K1B N4B 99.98(16) . 1_455 ? O2B K1B K4B 77.64(18) . 1_455 ? O2B K1B C5B 68.48(19) . 1_455 ? O2B K1B N5B 72.6(2) . 1_455 ? O1B K1B N1B 65.5(2) . 2_575 ? O1B K1B C1B 83.1(2) . 2_575 ? O1B K1B N2B 96.8(2) . . ? O1B K1B K3B 112.82(19) . 1_455 ? O1B K1B C4B 150.5(3) . 1_455 ? O1B K1B N4B 147.6(3) . 1_455 ? O1B K1B K4B 79.86(19) . 1_455 ? O1B K1B C5B 126.6(3) . 1_455 ? O1B K1B N5B 114.0(3) . 1_455 ? N1B K1B C1B 18.16(16) 2_575 2_575 ? N1B K1B K3B 131.9(2) 2_575 1_455 ? N1B K1B C4B 142.0(4) 2_575 1_455 ? N1B K1B N4B 144.0(5) 2_575 1_455 ? N1B K1B K4B 43.77(15) 2_575 1_455 ? N1B K1B C5B 99.94(19) 2_575 1_455 ? N1B K1B N5B 79.63(18) 2_575 1_455 ? C1B K1B K3B 122.7(3) 2_575 1_455 ? C1B K1B K4B 47.58(12) 2_575 1_455 ? N2B K1B N1B 82.5(2) . 2_575 ? N2B K1B C1B 75.1(2) . 2_575 ? N2B K1B K3B 49.43(13) . 1_455 ? N2B K1B C4B 97.7(3) . 1_455 ? N2B K1B N4B 79.8(3) . 1_455 ? N2B K1B K4B 122.64(17) . 1_455 ? N2B K1B C5B 133.7(5) . 1_455 ? N2B K1B N5B 133.0(4) . 1_455 ? K3B K1B K4B 164.5(3) 1_455 1_455 ? C4B K1B C1B 125.5(4) 1_455 2_575 ? C4B K1B K3B 60.68(16) 1_455 1_455 ? C4B K1B K4B 112.79(17) 1_455 1_455 ? N4B K1B C1B 125.9(4) 1_455 2_575 ? N4B K1B K3B 42.13(14) 1_455 1_455 ? N4B K1B C4B 19.16(14) 1_455 1_455 ? N4B K1B K4B 129.2(2) 1_455 1_455 ? C5B K1B C1B 93.0(2) 1_455 2_575 ? C5B K1B K3B 113.7(2) 1_455 1_455 ? C5B K1B C4B 53.22(18) 1_455 1_455 ? C5B K1B N4B 71.6(2) 1_455 1_455 ? C5B K1B K4B 60.29(10) 1_455 1_455 ? N5B K1B C1B 74.54(17) 1_455 2_575 ? N5B K1B K3B 131.6(3) 1_455 1_455 ? N5B K1B C4B 72.7(2) 1_455 1_455 ? N5B K1B N4B 90.0(2) 1_455 1_455 ? N5B K1B K4B 40.17(10) 1_455 1_455 ? N5B K1B C5B 20.56(13) 1_455 1_455 ? N6B K1B O2B 77.3(3) 2_566 . ? N6B K1B O1B 78.5(3) 2_566 . ? N6B K1B N1B 136.6(3) 2_566 2_575 ? N6B K1B C1B 145.6(2) 2_566 2_575 ? N6B K1B N2B 78.6(2) 2_566 . ? N6B K1B K3B 44.06(16) 2_566 1_455 ? N6B K1B C4B 79.46(18) 2_566 1_455 ? N6B K1B N4B 69.22(18) 2_566 1_455 ? N6B K1B K4B 151.3(4) 2_566 1_455 ? N6B K1B C5B 121.27(19) 2_566 1_455 ? N6B K1B N5B 139.6(2) 2_566 1_455 ? K4B O2B K1B 108.4(3) 2_576 . ? K1B O1B K2B 165.0(3) . 2_566 ? K4B O1B K1B 108.0(3) 2_576 . ? K4B O1B K2B 85.38(16) 2_576 2_566 ? K1B N1B K2B 95.36(19) 2_575 2_565 ? K1B N1B K3B 166.4(3) 2_575 2_665 ? K1B N1B K4B 94.3(2) 2_575 2_675 ? C1B N1B K1B 108.8(5) . 2_575 ? C1B N1B K2B 87.8(5) . 2_565 ? C1B N1B K3B 84.6(4) . 2_665 ? C1B N1B K4B 91.5(5) . 2_675 ? K2B N1B K3B 83.03(16) 2_565 2_665 ? K4B N1B K2B 170.0(2) 2_675 2_565 ? K4B N1B K3B 86.94(15) 2_675 2_665 ? N1B C1B K1B 53.1(4) . 2_575 ? N1B C1B K2B 71.9(5) . 2_565 ? N1B C1B K4B 68.1(5) . 2_675 ? N1B C1B Mo1B 177.3(6) . . ? K2B C1B K1B 83.01(16) 2_565 2_575 ? K4B C1B K1B 80.87(19) 2_675 2_575 ? K4B C1B K2B 138.8(2) 2_675 2_565 ? Mo1B C1B K1B 124.7(3) . 2_575 ? Mo1B C1B K2B 109.8(3) . 2_565 ? Mo1B C1B K4B 110.6(3) . 2_675 ? O1B K2B C1B 131.45(16) 2_566 2_565 ? N1B K2B O1B 119.13(17) 2_565 2_566 ? N1B K2B C1B 20.32(16) 2_565 2_565 ? N1B K2B N2B 76.13(16) 2_565 1_545 ? N1B K2B N2B 93.90(17) 2_565 2_565 ? N1B K2B C2B 96.62(17) 2_565 1_545 ? N1B K2B C5B 153.37(16) 2_565 1_545 ? N1B K2B N7B 70.0(2) 2_565 2_566 ? N2B K2B O1B 131.67(16) 2_565 2_566 ? N2B K2B O1B 142.04(15) 1_545 2_566 ? N2B K2B C1B 75.26(15) 1_545 2_565 ? N2B K2B C1B 73.93(18) 2_565 2_565 ? N2B K2B N2B 75.87(15) 1_545 2_565 ? N2B K2B C2B 75.96(13) 2_565 1_545 ? N2B K2B C2B 20.58(15) 1_545 1_545 ? N2B K2B C5B 77.43(16) 1_545 1_545 ? N2B K2B N7B 129.8(2) 1_545 2_566 ? C2B K2B O1B 127.83(16) 1_545 2_566 ? C2B K2B C1B 95.12(16) 1_545 2_565 ? N3B K2B O1B 67.92(15) . 2_566 ? N3B K2B N1B 93.36(16) . 2_565 ? N3B K2B C1B 85.10(15) . 2_565 ? N3B K2B N2B 76.52(14) . 2_565 ? N3B K2B N2B 149.60(17) . 1_545 ? N3B K2B C2B 151.26(16) . 1_545 ? N3B K2B C5B 108.09(16) . 1_545 ? N3B K2B N5B 87.84(15) . 1_545 ? N3B K2B C7B 124.6(2) . 1_545 ? N3B K2B N7B 69.31(18) . 2_566 ? N3B K2B N7B 132.6(2) . 1_545 ? C5B K2B O1B 84.34(17) 1_545 2_566 ? C5B K2B C1B 143.72(17) 1_545 2_565 ? C5B K2B N2B 76.59(17) 1_545 2_565 ? C5B K2B C2B 57.11(17) 1_545 1_545 ? C5B K2B N7B 131.9(2) 1_545 2_566 ? N5B K2B O1B 70.28(17) 1_545 2_566 ? N5B K2B N1B 170.21(17) 1_545 2_565 ? N5B K2B C1B 150.84(19) 1_545 2_565 ? N5B K2B N2B 76.92(17) 1_545 2_565 ? N5B K2B N2B 98.05(15) 1_545 1_545 ? N5B K2B C2B 78.02(16) 1_545 1_545 ? N5B K2B C5B 21.17(14) 1_545 1_545 ? N5B K2B N7B 119.3(2) 1_545 2_566 ? C7B K2B O1B 56.64(19) 1_545 2_566 ? C7B K2B N1B 112.9(2) 1_545 2_565 ? C7B K2B C1B 132.2(3) 1_545 2_565 ? C7B K2B N2B 85.56(19) 1_545 1_545 ? C7B K2B N2B 142.7(2) 1_545 2_565 ? C7B K2B C2B 75.58(19) 1_545 1_545 ? C7B K2B C5B 67.8(2) 1_545 1_545 ? C7B K2B N5B 74.0(2) 1_545 1_545 ? C7B K2B N7B 75.2(2) 1_545 2_566 ? N7B K2B O1B 49.1(2) 2_566 2_566 ? N7B K2B O1B 69.1(2) 1_545 2_566 ? N7B K2B N1B 90.5(3) 1_545 2_565 ? N7B K2B C1B 84.3(2) 2_566 2_565 ? N7B K2B C1B 109.7(3) 1_545 2_565 ? N7B K2B N2B 76.7(2) 1_545 1_545 ? N7B K2B N2B 150.30(19) 1_545 2_565 ? N7B K2B N2B 140.77(17) 2_566 2_565 ? N7B K2B C2B 74.4(2) 1_545 1_545 ? N7B K2B C2B 139.39(19) 2_566 1_545 ? N7B K2B C5B 86.4(2) 1_545 1_545 ? N7B K2B N5B 95.8(2) 1_545 1_545 ? N7B K2B C7B 22.5(2) 1_545 1_545 ? N7B K2B N7B 67.8(3) 1_545 2_566 ? K1B N2B K2B 118.7(3) . 2_565 ? K1B N2B K2B 95.5(2) . 1_565 ? K1B N2B K3B 85.62(15) . 1_455 ? K2B N2B K2B 104.13(15) 1_565 2_565 ? K2B N2B K3B 153.5(2) 1_565 1_455 ? C2B N2B K1B 151.0(5) . . ? C2B N2B K2B 84.7(4) . 1_565 ? C2B N2B K2B 89.0(4) . 2_565 ? C2B N2B K3B 81.9(3) . 1_455 ? K3B N2B K2B 98.34(15) 1_455 2_565 ? K2B C2B K2B 98.14(15) 1_565 2_565 ? N2B C2B K2B 71.4(4) . 2_565 ? N2B C2B K2B 74.7(3) . 1_565 ? N2B C2B K3B 77.4(4) . 1_455 ? N2B C2B Mo1B 177.4(5) . . ? K3B C2B K2B 144.1(2) 1_455 1_565 ? K3B C2B K2B 93.92(15) 1_455 2_565 ? Mo1B C2B K2B 105.2(2) . 1_565 ? Mo1B C2B K2B 106.1(2) . 2_565 ? Mo1B C2B K3B 103.66(18) . 1_455 ? N3B C3B K3B 66.3(4) . 2_665 ? N3B C3B K3B 76.1(4) . 1_455 ? N3B C3B K4B 77.4(4) . 1_545 ? N3B C3B Mo1B 179.0(5) . . ? K3B C3B K3B 101.18(18) 1_455 2_665 ? K3B C3B K4B 137.98(18) 1_455 1_545 ? K4B C3B K3B 97.19(16) 1_545 2_665 ? Mo1B C3B K3B 104.1(2) . 1_455 ? Mo1B C3B K3B 112.7(2) . 2_665 ? Mo1B C3B K4B 103.0(2) . 1_545 ? K2B N3B K3B 110.30(16) . 2_665 ? K2B N3B K3B 94.47(16) . 1_455 ? K2B N3B K4B 85.91(14) . 1_545 ? C3B N3B K2B 155.2(5) . . ? C3B N3B K3B 93.7(4) . 2_665 ? C3B N3B K3B 83.0(4) . 1_455 ? C3B N3B K4B 82.0(4) . 1_545 ? K3B N3B K3B 109.39(17) 2_665 1_455 ? K3B N3B K4B 104.15(17) 2_665 1_545 ? K3B N3B K4B 143.95(18) 1_455 1_545 ? N1B K3B K1B 134.13(13) 2_665 1_655 ? N2B K3B K1B 44.95(14) 1_655 1_655 ? N2B K3B N1B 165.43(16) 1_655 2_665 ? N2B K3B C2B 20.74(15) 1_655 1_655 ? N2B K3B C3B 78.10(15) 1_655 1_655 ? N2B K3B C3B 94.69(14) 1_655 2_665 ? C2B K3B K1B 64.06(14) 1_655 1_655 ? C2B K3B N1B 159.94(16) 1_655 2_665 ? C2B K3B C3B 94.98(14) 1_655 2_665 ? C3B K3B K1B 110.52(19) 2_665 1_655 ? C3B K3B K1B 122.01(11) 1_655 1_655 ? C3B K3B N1B 103.63(15) 1_655 2_665 ? C3B K3B N1B 71.74(14) 2_665 2_665 ? C3B K3B C2B 58.07(15) 1_655 1_655 ? C3B K3B C3B 78.82(18) 1_655 2_665 ? N3B K3B K1B 142.40(11) 1_655 1_655 ? N3B K3B K1B 97.30(19) 2_665 1_655 ? N3B K3B N1B 91.78(14) 2_665 2_665 ? N3B K3B N1B 82.84(15) 1_655 2_665 ? N3B K3B N2B 74.81(14) 2_665 1_655 ? N3B K3B N2B 97.68(15) 1_655 1_655 ? N3B K3B C2B 75.45(14) 2_665 1_655 ? N3B K3B C2B 78.37(15) 1_655 1_655 ? N3B K3B C3B 20.90(12) 1_655 1_655 ? N3B K3B C3B 20.06(12) 2_665 2_665 ? N3B K3B C3B 69.74(15) 1_655 2_665 ? N3B K3B C3B 72.45(16) 2_665 1_655 ? N3B K3B N3B 70.61(17) 2_665 1_655 ? N3B K3B N7B 135.0(2) 2_665 2_666 ? N4B K3B K1B 54.87(14) . 1_655 ? N4B K3B N1B 84.63(15) . 2_665 ? N4B K3B N2B 86.52(15) . 1_655 ? N4B K3B C2B 106.57(16) . 1_655 ? N4B K3B C3B 73.98(16) . 2_665 ? N4B K3B C3B 147.42(16) . 1_655 ? N4B K3B N3B 75.89(17) . 2_665 ? N4B K3B N3B 143.69(16) . 1_655 ? N4B K3B N6B 77.82(19) . 2_666 ? N4B K3B C7B 113.7(3) . 2_666 ? N4B K3B N7B 136.2(2) . 2_666 ? N6B K3B K1B 42.7(2) 2_666 1_655 ? N6B K3B N1B 115.16(17) 2_666 2_665 ? N6B K3B N2B 74.02(16) 2_666 1_655 ? N6B K3B C2B 83.92(16) 2_666 1_655 ? N6B K3B C3B 150.21(18) 2_666 2_665 ? N6B K3B C3B 123.71(18) 2_666 1_655 ? N6B K3B N3B 138.08(18) 2_666 1_655 ? N6B K3B N3B 140.01(16) 2_666 2_665 ? N6B K3B C7B 73.4(2) 2_666 2_666 ? N6B K3B N7B 84.2(2) 2_666 2_666 ? C7B K3B K1B 115.5(2) 2_666 1_655 ? C7B K3B N1B 58.1(2) 2_666 2_665 ? C7B K3B N2B 136.4(2) 2_666 1_655 ? C7B K3B C2B 127.4(2) 2_666 1_655 ? C7B K3B C3B 127.26(18) 2_666 2_665 ? C7B K3B C3B 97.0(3) 2_666 1_655 ? C7B K3B N3B 87.9(2) 2_666 1_655 ? C7B K3B N3B 145.53(19) 2_666 2_665 ? C7B K3B N7B 22.7(2) 2_666 2_666 ? N7B K3B K1B 126.1(2) 2_666 1_655 ? N7B K3B N1B 67.5(2) 2_666 2_665 ? N7B K3B N2B 126.2(2) 2_666 1_655 ? N7B K3B C2B 110.8(2) 2_666 1_655 ? N7B K3B C3B 123.3(2) 2_666 2_665 ? N7B K3B C3B 74.5(2) 2_666 1_655 ? N7B K3B N3B 67.6(2) 2_666 1_655 ? N4B C4B K1B 77.7(4) . 1_655 ? N4B C4B K4B 70.3(4) . 2_675 ? N4B C4B K4B 76.4(3) . 1_545 ? N4B C4B Mo1B 179.0(5) . . ? K4B C4B K1B 135.1(2) 1_545 1_655 ? K4B C4B K1B 104.3(2) 2_675 1_655 ? K4B C4B K4B 100.49(15) 1_545 2_675 ? Mo1B C4B K1B 103.0(2) . 1_655 ? Mo1B C4B K4B 108.8(2) . 2_675 ? Mo1B C4B K4B 103.5(2) . 1_545 ? K3B N4B K1B 82.99(15) . 1_655 ? K3B N4B K4B 110.7(2) . 2_675 ? K3B N4B K4B 97.34(16) . 1_545 ? C4B N4B K1B 83.2(4) . 1_655 ? C4B N4B K3B 158.2(5) . . ? C4B N4B K4B 83.0(4) . 1_545 ? C4B N4B K4B 89.8(4) . 2_675 ? K4B N4B K1B 140.7(3) 1_545 1_655 ? K4B N4B K1B 110.1(2) 2_675 1_655 ? K4B N4B K4B 106.46(16) 1_545 2_675 ? O2B K4B N1B 74.52(18) 2_576 2_675 ? O2B K4B C1B 90.49(18) 2_576 2_675 ? O2B K4B K2B 126.13(14) 2_576 1_565 ? O2B K4B C3B 109.49(16) 2_576 1_565 ? O2B K4B N3B 124.00(16) 2_576 1_565 ? O2B K4B C4B 132.05(18) 2_576 2_675 ? O2B K4B C4B 76.00(16) 2_576 1_565 ? O2B K4B N4B 142.83(16) 2_576 2_675 ? O2B K4B N4B 70.56(15) 2_576 1_565 ? O2B K4B N5B 129.57(17) 2_576 . ? O1B K4B O2B 73.0(2) 2_576 2_576 ? O1B K4B N1B 122.64(18) 2_576 2_675 ? O1B K4B C1B 141.77(18) 2_576 2_675 ? O1B K4B K2B 53.21(15) 2_576 1_565 ? O1B K4B C3B 76.48(17) 2_576 1_565 ? O1B K4B N3B 71.04(17) 2_576 1_565 ? O1B K4B C4B 154.90(19) 2_576 2_675 ? O1B K4B C4B 109.54(17) 2_576 1_565 ? O1B K4B N4B 138.2(2) 2_576 2_675 ? O1B K4B N4B 123.98(17) 2_576 1_565 ? O1B K4B N5B 82.79(18) 2_576 . ? N1B K4B C1B 20.43(16) 2_675 2_675 ? N1B K4B K2B 131.24(12) 2_675 1_565 ? N1B K4B C3B 160.06(16) 2_675 1_565 ? N1B K4B N3B 161.13(16) 2_675 1_565 ? N1B K4B C4B 106.59(18) 2_675 1_565 ? N1B K4B C4B 73.96(17) 2_675 2_675 ? N1B K4B N4B 85.98(17) 2_675 1_565 ? N1B K4B N4B 93.83(18) 2_675 2_675 ? C1B K4B K2B 129.81(11) 2_675 1_565 ? C1B K4B C4B 53.57(18) 2_675 2_675 ? C3B K4B C1B 141.65(16) 1_565 2_675 ? C3B K4B K2B 63.08(10) 1_565 1_565 ? C3B K4B C4B 90.24(16) 1_565 2_675 ? C3B K4B C4B 57.51(16) 1_565 1_565 ? N3B K4B C1B 142.03(17) 1_565 2_675 ? N3B K4B K2B 43.57(8) 1_565 1_565 ? N3B K4B C3B 20.62(12) 1_565 1_565 ? N3B K4B C4B 77.45(15) 1_565 1_565 ? N3B K4B C4B 89.01(16) 1_565 2_675 ? C4B K4B C1B 98.95(16) 1_565 2_675 ? C4B K4B K2B 101.82(12) 2_675 1_565 ? C4B K4B K2B 120.60(14) 1_565 1_565 ? C4B K4B C4B 79.51(15) 1_565 2_675 ? N4B K4B C1B 73.45(18) 2_675 2_675 ? N4B K4B C1B 79.13(15) 1_565 2_675 ? N4B K4B K2B 140.20(13) 1_565 1_565 ? N4B K4B K2B 88.29(12) 2_675 1_565 ? N4B K4B C3B 71.01(16) 2_675 1_565 ? N4B K4B C3B 77.45(16) 1_565 1_565 ? N4B K4B N3B 69.25(16) 2_675 1_565 ? N4B K4B N3B 96.63(15) 1_565 1_565 ? N4B K4B C4B 72.04(14) 1_565 2_675 ? N4B K4B C4B 19.88(14) 2_675 2_675 ? N4B K4B C4B 20.64(15) 1_565 1_565 ? N4B K4B C4B 73.83(14) 2_675 1_565 ? N4B K4B N4B 73.54(16) 1_565 2_675 ? N5B K4B N1B 83.20(17) . 2_675 ? N5B K4B C1B 82.03(16) . 2_675 ? N5B K4B K2B 48.82(13) . 1_565 ? N5B K4B C3B 106.63(17) . 1_565 ? N5B K4B N3B 86.12(15) . 1_565 ? N5B K4B C4B 154.42(18) . 1_565 ? N5B K4B C4B 80.75(16) . 2_675 ? N5B K4B N4B 82.11(16) . 2_675 ? N5B K4B N4B 152.57(18) . 1_565 ? K2B C5B K1B 135.3(3) 1_565 1_655 ? N5B C5B K1B 72.8(5) . 1_655 ? N5B C5B K2B 73.8(4) . 1_565 ? N5B C5B Mo1B 177.5(6) . . ? Mo1B C5B K1B 107.8(2) . 1_655 ? Mo1B C5B K2B 106.8(3) . 1_565 ? K2B N5B K1B 148.7(3) 1_565 1_655 ? K4B N5B K1B 93.9(2) . 1_655 ? K4B N5B K2B 87.41(14) . 1_565 ? C5B N5B K1B 86.6(5) . 1_655 ? C5B N5B K2B 85.0(5) . 1_565 ? C5B N5B K4B 166.2(5) . . ? N6B C6B Mo1B 175.3(6) . . ? K1B N6B K3B 93.2(3) 2_566 2_666 ? C6B N6B K1B 140.9(5) . 2_566 ? C6B N6B K3B 125.5(5) . 2_666 ? K2B C7B Mo1B 72.34(17) 1_565 . ? K3B C7B K2B 161.5(4) 2_666 1_565 ? K3B C7B Mo1B 102.6(2) 2_666 . ? N7B C7B K2B 78.3(6) . 1_565 ? N7B C7B K3B 86.6(6) . 2_666 ? N7B C7B Mo1B 107.5(7) . . ? K2B N7B K2B 112.2(3) 1_565 2_566 ? K2B N7B K3B 148.1(4) 1_565 2_666 ? K2B N7B Mo1B 166.1(3) 2_566 . ? K2B N7B Mo1B 64.86(17) 1_565 . ? K3B N7B K2B 87.6(2) 2_666 2_566 ? K3B N7B Mo1B 89.8(2) 2_666 . ? C7B N7B K2B 108.0(7) . 2_566 ? C7B N7B K2B 79.2(6) . 1_565 ? C7B N7B K3B 70.7(6) . 2_666 ? C7B N7B Mo1B 58.4(6) . . ? C1B Mo1B C7B 134.61(17) . . ? C1B Mo1B N7B 131.75(18) . . ? C2B Mo1B C1B 88.9(2) . . ? C2B Mo1B C7B 66.6(2) . . ? C2B Mo1B N7B 53.7(2) . . ? C3B Mo1B C1B 88.5(2) . . ? C3B Mo1B C2B 90.0(2) . . ? C3B Mo1B C7B 126.9(2) . . ? C3B Mo1B N7B 117.0(2) . . ? C4B Mo1B C1B 87.0(2) . . ? C4B Mo1B C2B 175.7(2) . . ? C4B Mo1B C3B 91.0(2) . . ? C4B Mo1B C5B 88.9(2) . . ? C4B Mo1B C6B 86.7(3) . . ? C4B Mo1B C7B 115.8(2) . . ? C4B Mo1B N7B 129.1(2) . . ? C5B Mo1B C1B 86.9(2) . . ? C5B Mo1B C2B 89.7(2) . . ? C5B Mo1B C3B 175.3(2) . . ? C5B Mo1B C7B 57.1(2) . . ? C5B Mo1B N7B 66.3(2) . . ? C6B Mo1B C1B 172.5(2) . . ? C6B Mo1B C2B 97.5(3) . . ? C6B Mo1B C3B 87.6(2) . . ? C6B Mo1B C5B 97.0(2) . . ? C6B Mo1B C7B 52.30(18) . . ? C6B Mo1B N7B 55.7(2) . . ? C7B Mo1B N7B 14.12(17) . . ? 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 K1B N1B C1B K2B 94.9(3) 2_575 . . 2_565 ? K1B N1B C1B K4B -95.1(4) 2_575 . . 2_675 ? K1B N2B C2B K2B 163.9(9) . . . 2_565 ? K1B N2B C2B K2B -91.8(8) . . . 1_565 ? K1B N2B C2B K3B 65.3(8) . . . 1_455 ? K1B C4B N4B K3B 50.9(11) 1_655 . . . ? K1B C4B N4B K4B -110.3(2) 1_655 . . 2_675 ? K1B C4B N4B K4B 143.1(2) 1_655 . . 1_545 ? K1B C5B N5B K2B -149.8(3) 1_655 . . 1_565 ? K1B C5B N5B K4B -93(2) 1_655 . . . ? K2B N1B C1B K1B -94.9(3) 2_565 . . 2_575 ? K2B N1B C1B K4B 170.0(2) 2_565 . . 2_675 ? K2B N2B C2B K2B 104.29(13) 2_565 . . 1_565 ? K2B N2B C2B K2B -104.29(13) 1_565 . . 2_565 ? K2B N2B C2B K3B 157.14(16) 1_565 . . 1_455 ? K2B N2B C2B K3B -98.57(12) 2_565 . . 1_455 ? K2B C5B N5B K1B 149.8(3) 1_565 . . 1_655 ? K2B C5B N5B K4B 57(2) 1_565 . . . ? K2B C7B N7B K2B -110.0(4) 1_565 . . 2_566 ? K2B C7B N7B K3B 169.2(2) 1_565 . . 2_666 ? K2B C7B N7B Mo1B 67.0(3) 1_565 . . . ? K3B N1B C1B K1B -178.1(4) 2_665 . . 2_575 ? K3B N1B C1B K2B -83.21(13) 2_665 . . 2_565 ? K3B N1B C1B K4B 86.79(14) 2_665 . . 2_675 ? K3B N2B C2B K2B 98.57(12) 1_455 . . 2_565 ? K3B N2B C2B K2B -157.14(16) 1_455 . . 1_565 ? K3B C3B N3B K2B 165.3(12) 2_665 . . . ? K3B C3B N3B K2B -85.6(11) 1_455 . . . ? K3B C3B N3B K3B -109.10(17) 2_665 . . 1_455 ? K3B C3B N3B K3B 109.10(17) 1_455 . . 2_665 ? K3B C3B N3B K4B 103.79(16) 2_665 . . 1_545 ? K3B C3B N3B K4B -147.11(14) 1_455 . . 1_545 ? K3B C7B N7B K2B 80.8(4) 2_666 . . 2_566 ? K3B C7B N7B K2B -169.2(2) 2_666 . . 1_565 ? K3B C7B N7B Mo1B -102.2(3) 2_666 . . . ? K4B N1B C1B K1B 95.1(4) 2_675 . . 2_575 ? K4B N1B C1B K2B -170.0(2) 2_675 . . 2_565 ? K4B C3B N3B K2B 61.5(11) 1_545 . . . ? K4B C3B N3B K3B 147.11(14) 1_545 . . 1_455 ? K4B C3B N3B K3B -103.79(16) 1_545 . . 2_665 ? K4B C4B N4B K1B -143.1(2) 1_545 . . 1_655 ? K4B C4B N4B K1B 110.3(2) 2_675 . . 1_655 ? K4B C4B N4B K3B -92.2(11) 1_545 . . . ? K4B C4B N4B K3B 161.2(12) 2_675 . . . ? K4B C4B N4B K4B -106.61(13) 2_675 . . 1_545 ? K4B C4B N4B K4B 106.61(13) 1_545 . . 2_675 ? Mo1B C7B N7B K2B -67.0(3) . . . 1_565 ? Mo1B C7B N7B K2B -177.02(16) . . . 2_566 ? Mo1B C7B N7B K3B 102.2(3) . . . 2_666 ? _shelx_res_file ; 10_cr3_a405nm_a.res created by SHELXL-2014/7 TITL shelxt_a.res in P-1 CELL 0.6889 9.5978 9.7105 9.7524 66.105 87.907 88.841 ZERR 2 0.0036 0.002 0.0031 0.022 0.033 0.027 LATT 1 SFAC C K Mo N O DISP C 0.0032 0.0015 10.8482 DISP K 0.2029 0.25 967.4319 DISP Mo -1.8879 0.6654 2621.7334 DISP N 0.006 0.003 18.3366 DISP O 0.0108 0.0057 30.1916 UNIT 14 8 2 14 4 SIMU 0.001 0.002 2 C7B SIMU 0.001 0.002 2 Mo1B L.S. 40 PLAN 4 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 53 acta MERG 2 SHEL 99999.9 0.8 REM REM REM WGHT 0.054300 FVAR 0.42725 0.80617 PART 1 K1B 2 -0.355218 0.826149 0.287737 21.00000 0.02069 0.02808 = 0.04637 -0.01623 -0.00081 0.00089 O2B 5 -0.557517 0.736334 0.528529 11.00000 0.05923 0.05884 = 0.06236 -0.03385 -0.01941 0.00075 O1B 5 -0.251892 0.873988 0.541214 11.00000 0.08393 0.05540 = 0.05020 -0.00804 -0.00057 0.00198 N1B 4 0.267506 0.861996 -0.217023 11.00000 0.04669 0.04645 = 0.04065 -0.01585 -0.00443 0.00644 C1B 1 0.257294 0.797958 -0.088679 11.00000 0.00913 0.02414 = 0.06102 -0.02472 -0.00418 0.00342 K2B 2 0.054835 0.069640 0.215124 11.00000 0.02612 0.02154 = 0.04834 -0.01483 -0.00625 -0.00065 N2B 4 -0.081291 0.811491 0.147986 11.00000 0.01519 0.02594 = 0.05848 -0.02098 -0.00225 -0.00156 C2B 1 0.030436 0.764791 0.155303 11.00000 0.02020 0.01837 = 0.03404 -0.01408 -0.00346 -0.00497 C3B 1 0.169019 0.481354 0.133926 11.00000 0.01059 0.01820 = 0.03744 -0.00749 -0.00481 0.00539 N3B 4 0.128680 0.377751 0.118921 11.00000 0.01641 0.02292 = 0.03676 -0.01214 -0.00017 -0.00141 K3B 2 0.844424 0.471470 0.224795 11.00000 0.02408 0.02743 = 0.04266 -0.01638 -0.00299 0.00406 C4B 1 0.460223 0.611969 0.144166 11.00000 0.01338 0.02172 = 0.03836 -0.01564 -0.00315 -0.00230 N4B 4 0.573577 0.575239 0.134541 11.00000 0.02610 0.02765 = 0.03819 -0.01575 -0.00008 -0.00282 K4B 2 0.435004 1.255923 0.221295 11.00000 0.02190 0.02411 = 0.04880 -0.01806 -0.00468 -0.00024 C5B 1 0.322773 0.889999 0.162667 11.00000 0.02395 0.02393 = 0.04720 -0.01599 -0.00544 0.00202 N5B 4 0.364452 1.003419 0.159332 11.00000 0.01668 0.02682 = 0.07742 -0.02750 -0.00018 0.00229 C6B 1 0.253560 0.545246 0.398720 11.00000 0.03265 0.02825 = 0.04035 -0.01989 0.00350 -0.00507 N6B 4 0.264782 0.466529 0.525266 11.00000 0.04652 0.04198 = 0.04648 -0.02149 -0.00270 -0.00158 C7B 1 0.148565 0.815189 0.508829 11.00000 0.07194 0.03798 = 0.04929 -0.01323 -0.01581 0.00781 N7B 4 0.024065 0.810709 0.526984 11.00000 0.09486 0.06440 = 0.07529 -0.01521 0.00029 -0.00237 PART 3 K1C 2 -0.355511 0.841899 0.214299 -21.00000 0.02155 0.02672 = 0.04828 -0.02256 0.00763 -0.00210 PART 1 MO1B 3 0.246042 0.681628 0.158302 11.00000 0.01309 0.01649 = 0.04600 -0.01548 -0.00460 0.00122 HKLF 4 REM shelxt_a.res in P-1 REM R1 = 0.0567 for 2293 Fo > 4sig(Fo) and 0.0864 for all 3306 data REM 200 parameters refined using 0 restraints END WGHT 0.0547 0.0000 REM Highest difference peak 1.974, deepest hole -1.128, 1-sigma level 0.165 Q1 1 0.2337 0.6627 0.2549 11.00000 0.05 1.97 Q2 1 0.1819 0.8657 0.1410 11.00000 0.05 0.98 Q3 1 0.3123 0.4983 0.1774 11.00000 0.05 0.97 Q4 1 0.2924 0.7724 0.1536 11.00000 0.05 0.88 ; _shelx_res_checksum 14428 _shelx_hkl_file ; -12 -4 1 20.19 24.92 12 4 -1 26.16 22.79 -12 -3 1 8.29 27.37 12 3 -1 34.44 22.41 -12 -3 2 51.69 28.99 12 3 -2 39.66 23.60 -12 -2 1 0.00 27.52 -12 -2 2 7.92 30.90 12 2 -2 28.23 21.61 -12 -2 3 1.35 31.61 12 2 -3 12.11 21.97 -12 -1 2 3.77 32.57 -12 -1 3 93.58 38.82 -12 -1 4 5.36 37.31 -12 0 2 -0.51 35.82 -12 0 3 58.98 38.71 -12 0 4 13.99 40.88 12 0 -4 23.47 29.43 -12 1 3 127.82 47.94 -12 1 4 -13.20 44.22 12 -1 -4 9.90 27.89 -12 2 4 66.09 49.22 12 -2 -4 45.15 28.15 -12 2 5 25.57 50.24 12 -3 -4 -4.13 25.85 -12 3 5 -27.12 53.39 12 -4 -4 164.38 36.70 -11 -5 1 152.47 38.03 11 5 -1 221.45 38.16 -11 -5 2 11.77 24.55 -11 -4 1 16.34 24.80 11 4 -1 6.59 22.07 -11 -4 2 12.73 26.44 11 4 -2 2.71 21.31 -11 -4 3 35.37 28.00 11 4 -3 14.71 21.53 -11 -3 1 333.37 55.89 11 3 -1 282.45 52.27 -11 -3 2 0.28 28.77 11 3 -2 41.55 21.39 -11 -3 3 -3.08 30.42 11 3 -3 -22.49 21.02 -11 -3 4 -6.99 31.06 11 3 -4 13.46 22.69 -11 -2 1 46.78 31.64 11 2 -1 74.00 23.66 -11 -2 2 13.56 32.13 11 2 -2 15.95 21.10 -11 -2 3 36.01 33.91 11 2 -3 54.81 23.52 -11 -2 4 47.49 36.55 11 2 -4 85.64 26.39 11 2 -5 -3.22 23.09 -11 -1 1 46.57 34.39 -11 -1 2 -4.04 34.29 11 1 -2 0.10 19.64 -11 -1 3 81.41 43.00 11 1 -3 167.90 31.10 11 1 -3 140.63 39.11 -11 -1 4 9.81 37.39 11 1 -4 15.41 22.37 -11 -1 5 18.11 39.43 11 1 -5 43.36 24.41 -11 0 2 25.04 37.00 -11 0 3 -3.38 39.41 11 0 -3 -3.91 27.38 -11 0 4 47.50 44.52 11 0 -4 73.64 30.87 -11 0 5 -16.39 42.81 11 0 -5 -14.93 29.47 -11 1 2 -0.09 42.76 -11 1 3 16.17 42.48 11 -1 -3 34.38 27.04 -11 1 4 20.58 46.29 11 -1 -4 16.26 28.35 -11 1 5 38.39 47.07 11 -1 -5 29.57 29.68 -11 1 6 -8.42 47.00 11 -1 -6 6.30 28.92 -11 2 3 17.31 49.15 11 -2 -3 10.79 25.77 -11 2 4 51.29 52.01 11 -2 -4 76.25 29.55 -11 2 5 15.11 50.54 11 -2 -5 9.43 27.69 -11 2 6 -9.88 50.12 11 -2 -6 6.53 29.16 11 -3 -2 60.71 25.26 11 -3 -3 28.75 25.50 -11 3 4 31.03 52.15 11 -3 -4 48.42 26.65 -11 3 5 6.28 52.40 11 -3 -5 92.96 29.19 -11 3 6 36.14 51.41 11 -3 -6 -26.82 27.68 11 -4 -2 1.92 22.04 11 -4 -3 88.60 27.97 11 -4 -4 139.88 33.82 -11 4 5 7.74 49.47 11 -4 -5 11.08 25.32 -11 4 6 140.76 56.64 11 -5 -2 79.73 26.02 11 -5 -3 30.01 23.83 11 -5 -4 -2.61 23.97 11 -5 -5 45.52 26.16 -11 5 6 22.87 48.67 -11 6 1 12.86 14.56 -11 6 2 -8.53 12.54 11 -6 -2 7.92 20.52 -11 6 3 -0.10 11.70 11 -6 -3 -5.54 22.48 11 -6 -4 -0.14 23.10 -11 7 1 36.38 15.91 -11 7 2 181.67 31.77 11 -7 -2 191.91 35.19 -11 7 3 265.09 43.36 -11 7 4 -1.46 10.82 -10 -6 1 -2.96 21.87 10 6 -1 8.99 22.32 -10 -6 2 -8.08 23.27 10 6 -2 -9.36 21.55 -10 -5 1 128.38 29.71 10 5 -1 98.30 29.14 -10 -5 2 67.34 27.63 10 5 -2 73.98 24.12 -10 -5 3 -25.15 25.75 10 5 -3 0.00 21.49 -10 -4 1 62.10 27.86 10 4 -1 83.42 25.78 -10 -4 2 64.41 29.37 10 4 -2 81.51 24.74 -10 -4 3 -20.95 27.99 10 4 -3 11.62 20.42 -10 -4 4 24.76 30.56 10 4 -4 65.82 23.72 -10 -3 1 200.84 49.14 10 3 -1 310.86 47.35 -10 -3 2 6.40 29.08 10 3 -2 1.72 20.17 -10 -3 3 160.04 48.79 10 3 -3 279.29 43.24 -10 -3 4 136.03 41.11 10 3 -4 159.14 33.12 -10 -3 5 3.42 32.96 10 3 -5 -8.86 23.28 -10 -2 1 96.28 35.21 10 2 -1 110.40 27.89 -10 -2 2 169.03 52.75 10 2 -2 309.33 46.51 -10 -2 3 14.54 34.75 10 2 -3 43.78 21.12 -10 -2 4 12.45 35.32 10 2 -4 66.93 23.10 -10 -2 5 10.31 37.09 10 2 -5 10.21 22.25 -10 -2 6 6.69 37.66 10 2 -6 17.38 21.94 -10 -1 1 51.22 34.84 10 1 -1 77.67 24.06 -10 -1 2 43.40 37.03 10 1 -2 28.63 21.07 -10 -1 3 32.54 37.86 10 1 -3 4.40 20.49 -10 -1 4 23.54 39.95 10 1 -4 15.15 21.73 -10 -1 5 46.62 44.80 10 1 -5 150.66 31.24 -10 -1 6 -41.79 42.49 10 1 -6 1.81 20.27 -10 0 2 518.53 84.53 10 0 -2 435.57 78.81 -10 0 3 161.60 48.76 10 0 -3 111.51 29.14 10 0 -3 166.30 37.10 -10 0 4 8.58 43.21 10 0 -4 -3.46 20.97 10 0 -4 14.04 25.42 -10 0 5 -18.69 45.40 10 0 -5 -0.85 22.50 -10 0 6 22.61 45.75 10 0 -6 9.42 19.70 -10 0 7 -22.01 46.90 10 0 -7 -0.52 16.49 -10 1 2 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22.66 9 4 9 11.18 15.85 -9 -4 -9 25.00 20.20 9 5 0 34.09 24.62 -9 -5 0 18.88 30.06 -9 -5 0 29.88 22.16 9 5 1 -6.09 25.78 -9 -5 -1 30.69 30.73 -9 -5 -1 -2.12 20.64 9 5 2 23.85 28.64 -9 -5 -2 43.21 31.87 9 5 3 10.89 27.91 -9 -5 -3 48.31 31.39 9 5 4 67.42 28.53 -9 -5 -4 54.87 33.62 9 5 5 1.91 25.63 -9 -5 -5 11.02 32.42 9 5 6 150.91 36.62 -9 -5 -6 137.83 37.99 9 5 7 14.05 12.80 -9 -5 -7 0.00 28.04 9 5 8 41.38 14.57 -9 -5 -8 27.07 25.92 9 5 9 63.30 15.99 -9 -5 -9 14.54 22.69 9 6 0 41.93 24.91 -9 -6 0 70.12 32.12 -9 -6 0 47.96 22.32 9 6 1 98.47 29.59 -9 -6 -1 77.58 34.83 9 6 2 68.78 29.65 -9 -6 -2 47.27 32.35 9 6 3 17.31 28.44 -9 -6 -3 34.49 32.76 9 6 4 144.97 39.00 -9 -6 -4 206.42 43.60 9 6 5 71.00 29.69 -9 -6 -5 56.56 33.71 9 6 6 -12.61 27.52 -9 -6 -6 -14.39 31.41 9 6 7 7.97 11.16 9 6 7 35.85 27.45 -9 -6 -7 16.95 29.20 9 6 8 111.21 20.18 -9 -6 -8 49.57 32.52 9 6 9 34.62 13.80 -9 -6 -9 17.35 24.92 9 7 0 214.66 40.03 -9 -7 0 172.48 43.95 9 7 1 209.14 42.39 -9 -7 -1 219.75 46.23 9 7 2 0.00 27.12 -9 -7 -2 7.95 31.60 9 7 3 615.72 100.28 -9 -7 -3 613.46 101.66 9 7 4 53.10 31.57 -9 -7 -4 102.60 34.85 9 7 5 93.58 34.45 -9 -7 -5 146.51 38.36 9 7 6 50.09 30.67 -9 -7 -6 134.36 35.52 9 7 7 6.45 27.24 -9 -7 -7 2.46 31.86 9 7 8 -6.80 10.98 9 7 8 0.00 27.65 9 7 9 10.41 11.63 9 8 0 0.40 23.74 -9 -8 0 7.94 31.17 9 8 1 0.05 23.89 -9 -8 -1 13.72 31.03 9 8 2 60.44 28.00 -9 -8 -2 23.45 33.18 9 8 3 5.73 28.83 -9 -8 -3 15.55 32.86 9 8 4 5.87 28.50 -9 -8 -4 -0.46 31.02 9 8 5 29.33 29.05 -9 -8 -5 49.87 32.61 9 8 6 -4.18 28.40 -9 -8 -6 41.65 32.34 9 8 7 27.40 28.22 -9 -8 -8 44.18 33.25 -9 -9 -1 138.09 39.45 9 9 2 109.75 30.95 -9 -9 -2 95.64 36.06 9 9 3 49.75 28.87 -9 -9 -3 67.86 35.83 9 9 4 200.84 43.24 -9 -9 -4 173.24 45.39 9 9 5 88.64 32.09 -9 -9 -5 84.38 36.79 -9 -9 -6 10.94 33.96 -9 -9 -7 87.40 37.35 -10 7 0 12.85 16.23 10 -7 1 44.18 22.41 -10 7 -1 14.28 17.29 -10 6 0 53.74 18.24 10 -6 1 29.20 21.36 -10 6 -1 26.65 17.50 10 -6 2 11.19 21.37 -10 6 -2 0.04 18.96 -10 6 -3 0.00 19.45 -10 5 0 202.98 35.66 -10 5 -1 48.49 18.74 10 -5 2 254.32 40.84 -10 5 -2 185.38 38.82 10 -5 3 15.57 22.40 -10 5 -3 25.81 21.01 10 -5 4 7.89 21.45 -10 5 -4 -0.01 20.52 -10 4 0 33.70 15.41 -10 4 -1 -10.05 16.04 10 -4 2 251.40 40.57 -10 4 -2 204.33 39.44 10 -4 3 97.67 25.64 -10 4 -3 90.09 24.77 10 -4 4 28.42 20.62 -10 4 -4 16.44 20.78 10 -4 5 168.90 30.20 -10 4 -5 80.61 29.30 -10 4 -6 5.84 21.75 10 -3 3 122.29 28.00 10 -3 4 98.28 26.48 10 -3 5 12.71 21.05 10 -2 4 -1.17 19.06 10 -2 5 15.87 20.71 10 -2 6 62.23 23.23 10 -1 4 5.86 19.42 10 -1 5 11.23 19.95 10 -1 6 53.88 21.38 -10 1 -6 -2.00 19.83 10 -1 7 0.23 20.54 -10 1 -7 16.13 16.57 10 0 5 18.29 19.57 -10 0 -5 30.09 20.49 10 0 6 42.71 21.11 -10 0 -6 36.87 21.70 10 0 7 19.20 20.44 -10 0 -7 0.49 20.27 -10 0 -8 5.64 19.25 10 1 0 43.74 22.74 -10 -1 -4 45.97 21.48 10 1 5 159.05 32.34 -10 -1 -5 173.46 33.41 10 1 6 304.15 44.81 -10 -1 -6 202.92 44.51 10 1 7 -5.39 19.87 -10 -1 -7 11.02 21.13 10 1 8 137.75 28.61 -10 -1 -8 102.71 28.84 10 2 0 124.46 30.59 -10 -2 0 126.83 34.53 10 2 1 450.18 74.32 10 2 2 245.29 46.67 10 2 3 37.27 26.27 10 2 4 341.17 62.66 -10 -2 -4 390.33 62.21 -10 -2 -5 337.02 57.07 10 2 6 44.62 19.83 -10 -2 -6 13.95 20.57 10 2 7 126.30 26.43 -10 -2 -7 85.95 26.45 10 2 8 7.24 19.68 -10 -2 -8 1.66 20.05 10 3 0 -2.17 22.82 -10 -3 0 -5.24 24.42 10 3 1 -2.40 25.36 -10 -3 -1 -4.79 23.32 10 3 2 -3.62 26.68 10 3 3 16.26 27.87 -10 -3 -3 69.56 31.08 10 3 4 215.13 41.85 -10 -3 -4 172.06 42.78 10 3 5 0.91 24.97 -10 -3 -5 1.59 24.69 10 3 6 96.33 29.72 -10 -3 -6 111.03 28.03 10 3 7 101.91 23.59 -10 -3 -7 81.41 25.63 10 3 8 -23.39 18.43 -10 -3 -8 4.28 20.26 10 4 0 22.72 22.08 -10 -4 0 -7.08 23.56 10 4 1 17.38 24.31 -10 -4 -1 5.01 21.75 10 4 2 131.60 38.14 -10 -4 -2 152.54 41.30 -10 -4 -2 187.00 34.94 10 4 3 15.24 28.22 -10 -4 -3 23.89 30.91 10 4 4 12.07 27.46 -10 -4 -4 8.54 30.58 10 4 5 27.07 28.34 -10 -4 -5 69.73 30.92 10 4 6 50.69 27.90 -10 -4 -6 -1.78 26.63 10 4 7 -26.75 27.52 -10 -4 -7 -4.46 21.88 10 4 8 1.74 15.45 -10 -4 -8 8.72 21.34 10 5 0 55.89 24.45 -10 -5 0 23.35 22.50 10 5 1 403.34 71.27 -10 -5 -1 479.81 75.08 -10 -5 -1 410.01 73.16 10 5 2 75.77 31.71 -10 -5 -2 121.72 36.39 10 5 3 471.03 81.67 -10 -5 -3 509.13 83.69 10 5 4 345.74 55.06 -10 -5 -4 225.31 55.93 10 5 5 0.01 26.48 -10 -5 -5 29.28 31.61 10 5 6 115.84 32.56 -10 -5 -6 86.37 34.20 10 5 7 3.39 27.47 -10 -5 -7 27.79 26.50 10 5 8 8.87 13.15 10 5 8 -2.35 25.82 -10 -5 -8 -9.64 23.02 10 6 0 61.64 25.85 -10 -6 0 62.82 23.87 10 6 1 14.45 25.49 -10 -6 -1 -18.66 32.90 10 6 2 29.81 27.40 -10 -6 -2 34.01 33.77 10 6 3 111.40 32.18 -10 -6 -3 46.10 34.21 10 6 4 32.99 29.87 -10 -6 -4 34.42 33.53 10 6 5 -21.20 27.89 -10 -6 -5 -10.19 31.60 10 6 6 29.02 28.22 -10 -6 -6 13.14 31.69 10 6 7 94.49 32.74 -10 -6 -7 121.76 35.61 10 6 8 3.84 28.38 -10 -6 -8 21.18 26.65 10 7 0 33.27 25.04 -10 -7 0 40.40 33.78 10 7 1 16.58 25.16 -10 -7 -1 12.51 31.75 10 7 2 86.86 30.51 -10 -7 -2 79.09 36.42 10 7 3 -1.83 26.12 -10 -7 -3 34.38 33.85 10 7 4 91.22 31.42 -10 -7 -4 58.37 35.07 10 7 5 42.47 29.59 -10 -7 -5 44.13 34.22 10 7 6 -18.87 29.31 -10 -7 -6 -8.43 33.15 10 7 7 48.33 29.15 -10 -7 -7 35.18 32.43 -10 -8 0 29.13 33.07 -10 -8 -1 10.57 32.46 -10 -8 -2 6.60 32.36 10 8 3 15.81 29.06 -10 -8 -3 11.18 33.53 10 8 4 11.40 28.27 -10 -8 -4 -1.52 31.99 -10 -8 -5 56.26 34.70 -10 -8 -6 0.02 31.85 -11 6 0 16.22 14.69 -11 6 -1 35.70 17.78 -11 6 -2 19.92 18.35 11 -4 4 59.26 24.04 11 -3 5 -7.15 21.11 11 -2 5 28.13 21.21 11 -1 6 110.95 27.72 -11 0 -7 21.05 20.79 -11 -1 -6 0.83 20.38 11 1 7 34.68 21.83 -11 -1 -7 50.33 22.81 11 2 0 109.88 29.38 -11 -2 0 110.47 32.50 11 2 1 -2.78 23.38 -11 -2 -5 43.44 21.73 -11 -2 -6 27.31 20.56 -11 -2 -7 4.02 21.50 11 3 0 16.92 23.98 -11 -3 0 53.50 26.58 11 3 1 346.51 56.69 -11 -3 -1 297.68 55.93 11 3 2 493.78 81.79 11 3 3 34.65 28.09 11 3 4 142.89 41.02 -11 -3 -4 251.95 43.22 -11 -3 -5 16.83 23.36 -11 -3 -6 44.31 22.75 -11 -3 -7 23.00 22.08 11 4 0 42.40 25.66 -11 -4 0 32.83 25.56 11 4 1 63.83 26.82 -11 -4 -1 58.10 24.83 11 4 2 26.84 26.48 11 4 3 19.62 28.30 11 4 4 64.61 31.87 -11 -4 -4 82.10 34.17 11 4 5 14.28 28.30 -11 -4 -5 13.27 29.57 11 4 6 1.68 27.48 -11 -4 -6 23.27 25.82 11 4 7 333.41 54.88 -11 -4 -7 259.38 51.01 11 5 0 169.08 38.06 -11 -5 0 199.60 38.24 11 5 1 1.68 24.65 -11 -5 -1 -0.88 21.01 11 5 2 437.48 73.41 11 5 3 323.03 54.88 -11 -5 -3 255.37 57.34 11 5 4 17.96 29.96 -11 -5 -4 3.12 31.89 11 5 5 191.47 48.87 -11 -5 -5 341.67 52.92 11 5 6 129.71 37.07 -11 -5 -6 166.97 38.29 11 5 7 -33.05 28.55 -11 -5 -7 8.81 25.57 11 6 0 69.30 26.32 11 6 1 40.38 26.23 11 6 2 -13.81 27.45 11 6 3 2.97 28.18 -11 -6 -3 20.59 33.34 11 6 4 23.88 28.96 -11 -6 -4 5.96 33.25 11 6 5 93.79 32.96 -11 -6 -5 97.45 37.06 11 6 6 15.09 29.03 -11 -6 -6 51.04 32.01 -11 -7 -2 -0.89 33.93 -11 -7 -3 49.05 35.94 -11 -7 -4 68.44 35.04 -11 -7 -5 14.69 32.95 12 3 0 48.12 24.75 -12 -3 0 53.46 27.01 12 3 1 2.25 24.83 12 4 0 21.80 24.22 -12 -4 0 12.67 23.78 12 4 1 3.35 23.70 12 4 2 -0.03 26.79 12 4 3 63.39 30.02 12 4 4 6.11 28.77 -12 -4 -6 63.72 26.10 -12 -5 0 62.00 25.16 12 5 2 -5.20 26.15 12 5 3 39.29 28.67 12 5 4 102.94 34.89 -12 -5 -5 17.87 31.23 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 11045 _olex2_submission_special_instructions 'No special instructions were received' _chemical_properties_physical Oxygen-sensitive,Photo-sensitive _exptl_crystal_preparation 'Magnetic properties'