data_nimgboni_pl_tw _audit_creation_date 2018-08-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2018/3' loop_ _audit_author_name _audit_author_address 'Finelli, A' '' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name 'Alba Finelli' _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. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common 'Nickel(II) Magnesium(II) dimethoxysalen' _chemical_name_systematic 'Nickel(II) Magnesium(II) dimethoxysalen' _chemical_formula_moiety 'C18 H20 Mg N3 Ni O8, N O3' _chemical_formula_sum 'C18 H20 Mg N4 Ni O11' _chemical_formula_weight 551.40 _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' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 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 8.2292(8) _cell_length_b 11.4209(11) _cell_length_c 11.5013(11) _cell_angle_alpha 83.169(8) _cell_angle_beta 84.590(8) _cell_angle_gamma 85.070(8) _cell_volume 1065.44(18) _cell_formula_units_Z 2 _cell_measurement_reflns_used 11087 _cell_measurement_temperature 200 _cell_measurement_theta_max 1.68 _cell_measurement_theta_min 25.50 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.012 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.2423 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'Stoe & Cie (2002). X-SHAPE. Stoe & Cie, Darmstadt, Germany' _exptl_absorpt_special_details ? _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.719 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 568 _exptl_crystal_recrystallization_method 'ether slow diffusion' _exptl_crystal_size_max 0.225 _exptl_crystal_size_mid 0.218 _exptl_crystal_size_min 0.089 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI 0.0648 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4280 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.358 _diffrn_reflns_theta_min 1.790 _diffrn_ambient_temperature 200 _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'STOE IPDS2' _diffrn_measurement_method 'rotation method' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'Stoe IPDS2' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2964 _reflns_number_total 4280 _reflns_special_details ; _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. Completness statistics refer to single and composite reflections containing twin component 1 only. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2009)' _computing_data_collection 'X-Area (Stoe & Cie, 2009)' _computing_data_reduction 'X-RED32(Stoe & Cie, 2009)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.481 _refine_diff_density_min -0.706 _refine_diff_density_rms 0.097 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 319 _refine_ls_number_reflns 4280 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0957 _refine_ls_R_factor_gt 0.0644 _refine_ls_restrained_S_all 1.101 _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^)+(0.0962P)^2^+0.3801P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1735 _refine_ls_wR_factor_ref 0.1934 _refine_special_details ; Refined as a 2-component twin. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.743(3) 0.257(3) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 3.a Riding coordinates: O8(H8A,H8B) 3.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B) 3.c Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15) 3.d Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C18(H18A,H18B,H18C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _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 Ni1 Ni 0.78843(8) 0.47377(6) 0.26671(6) 0.0463(2) Uani 1 1 d . . . . . Mg1 Mg 0.7313(2) 0.74510(15) 0.21595(16) 0.0478(4) Uani 1 1 d . . . . . O1 O 0.9659(4) 0.8143(3) 0.2994(4) 0.0549(9) Uani 1 1 d . . . . . O2 O 0.8817(4) 0.6080(3) 0.2906(3) 0.0503(8) Uani 1 1 d . . . . . O3 O 0.6317(4) 0.5852(3) 0.2136(3) 0.0510(9) Uani 1 1 d . . . . . O4 O 0.4693(4) 0.7696(4) 0.1282(4) 0.0557(9) Uani 1 1 d . . . . . O5 O 0.8668(5) 0.7455(4) 0.0482(4) 0.0591(10) Uani 1 1 d . . . . . O6 O 0.7601(5) 0.9102(4) 0.1049(4) 0.0603(10) Uani 1 1 d . . . . . O7 O 0.9001(8) 0.9094(5) -0.0654(5) 0.0952(18) Uani 1 1 d . . . . . O8 O 0.6073(4) 0.8275(3) 0.3432(3) 0.0563(9) Uani 1 1 d . . . . . H8A H 0.528120 0.880835 0.335417 0.084 Uiso 1 1 d R . . . . H8B H 0.641130 0.839855 0.408407 0.084 Uiso 1 1 d R . . . . N1 N 0.9569(5) 0.3704(4) 0.3162(4) 0.0502(10) Uani 1 1 d . . . . . N2 N 0.6825(6) 0.3456(4) 0.2445(4) 0.0534(11) Uani 1 1 d . . . . . N3 N 0.8441(6) 0.8566(5) 0.0262(5) 0.0588(12) Uani 1 1 d . . . . . C1 C 0.9873(8) 0.9333(5) 0.3201(6) 0.0617(15) Uani 1 1 d . . . . . H1A H 0.902880 0.987206 0.283295 0.093 Uiso 1 1 calc GR . . . . H1B H 1.095740 0.955142 0.286145 0.093 Uiso 1 1 calc GR . . . . H1C H 0.977831 0.938746 0.404849 0.093 Uiso 1 1 calc GR . . . . C2 C 1.0721(6) 0.7266(5) 0.3461(5) 0.0468(11) Uani 1 1 d . . . . . C3 C 1.2133(6) 0.7402(5) 0.3945(5) 0.0534(13) Uani 1 1 d . . . . . H3 H 1.244726 0.817216 0.400813 0.064 Uiso 1 1 calc R . . . . C4 C 1.3117(7) 0.6407(6) 0.4349(5) 0.0589(14) Uani 1 1 d . . . . . H4 H 1.410007 0.650140 0.468775 0.071 Uiso 1 1 calc R . . . . C5 C 1.2672(6) 0.5297(6) 0.4257(5) 0.0556(13) Uani 1 1 d . . . . . H5 H 1.335251 0.462644 0.453234 0.067 Uiso 1 1 calc R . . . . C6 C 1.1222(6) 0.5135(5) 0.3763(5) 0.0478(12) Uani 1 1 d . . . . . C7 C 1.0222(6) 0.6130(5) 0.3378(5) 0.0439(11) Uani 1 1 d . . . . . C8 C 1.0847(7) 0.3956(5) 0.3614(5) 0.0540(13) Uani 1 1 d . . . . . H8 H 1.159867 0.331977 0.386889 0.065 Uiso 1 1 calc R . . . . C9 C 0.9414(8) 0.2475(5) 0.2927(7) 0.0673(16) Uani 1 1 d . . . . . H9A H 0.988835 0.191128 0.354945 0.081 Uiso 1 1 calc R . . . . H9B H 1.000847 0.232898 0.216229 0.081 Uiso 1 1 calc R . . . . C10 C 0.7627(8) 0.2312(6) 0.2904(7) 0.0706(18) Uani 1 1 d . . . . . H10A H 0.747870 0.169737 0.239210 0.085 Uiso 1 1 calc R . . . . H10B H 0.714127 0.205966 0.370605 0.085 Uiso 1 1 calc R . . . . C11 C 0.5445(7) 0.3462(5) 0.1992(5) 0.0584(14) Uani 1 1 d . . . . . H11 H 0.502325 0.272194 0.194341 0.070 Uiso 1 1 calc R . . . . C12 C 0.4504(6) 0.4519(5) 0.1555(5) 0.0500(12) Uani 1 1 d . . . . . C13 C 0.3051(7) 0.4408(6) 0.1027(5) 0.0600(15) Uani 1 1 d . . . . . H13 H 0.271489 0.364606 0.095546 0.072 Uiso 1 1 calc R . . . . C14 C 0.2122(7) 0.5405(7) 0.0617(6) 0.0661(17) Uani 1 1 d . . . . . H14 H 0.113394 0.532437 0.027757 0.079 Uiso 1 1 calc R . . . . C15 C 0.2608(6) 0.6535(6) 0.0691(5) 0.0600(15) Uani 1 1 d . . . . . H15 H 0.195901 0.722005 0.040925 0.072 Uiso 1 1 calc R . . . . C16 C 0.4038(6) 0.6635(5) 0.1176(5) 0.0512(13) Uani 1 1 d . . . . . C17 C 0.4982(6) 0.5646(5) 0.1637(5) 0.0482(12) Uani 1 1 d . . . . . C18 C 0.3782(9) 0.8767(6) 0.0849(7) 0.0720(18) Uani 1 1 d . . . . . H18A H 0.426031 0.944952 0.108497 0.108 Uiso 1 1 calc GR . . . . H18B H 0.263997 0.875130 0.117734 0.108 Uiso 1 1 calc GR . . . . H18C H 0.382572 0.882773 -0.001050 0.108 Uiso 1 1 calc GR . . . . O9 O 0.6320(6) 0.8159(4) 0.5814(4) 0.0779(13) Uani 1 1 d . . . . . O10 O 0.6775(6) 0.9995(5) 0.5324(5) 0.0861(15) Uani 1 1 d . . . . . O11 O 0.5604(7) 0.9462(5) 0.7031(4) 0.0868(15) Uani 1 1 d . . . . . N4 N 0.6262(6) 0.9207(5) 0.6066(5) 0.0636(13) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.0442(4) 0.0440(4) 0.0516(4) -0.0062(3) -0.0051(3) -0.0055(3) Mg1 0.0443(9) 0.0458(9) 0.0532(10) -0.0048(8) -0.0040(7) -0.0034(7) O1 0.050(2) 0.046(2) 0.070(3) -0.0062(18) -0.0142(18) -0.0048(16) O2 0.0415(18) 0.048(2) 0.062(2) -0.0042(17) -0.0109(16) -0.0020(15) O3 0.0409(18) 0.054(2) 0.059(2) -0.0069(18) -0.0087(16) -0.0076(15) O4 0.0456(19) 0.057(2) 0.065(2) -0.0063(19) -0.0133(17) -0.0013(16) O5 0.056(2) 0.054(2) 0.066(3) -0.0056(19) -0.0031(18) -0.0004(17) O6 0.057(2) 0.061(2) 0.060(2) -0.004(2) 0.0023(18) 0.0024(18) O7 0.123(5) 0.085(4) 0.065(3) 0.009(3) 0.029(3) -0.002(3) O8 0.050(2) 0.062(2) 0.059(2) -0.0160(19) -0.0034(17) -0.0008(17) N1 0.053(3) 0.044(2) 0.055(3) -0.011(2) -0.003(2) -0.0071(19) N2 0.056(3) 0.049(3) 0.055(3) -0.006(2) -0.005(2) -0.007(2) N3 0.055(3) 0.062(3) 0.058(3) -0.004(2) -0.002(2) -0.004(2) C1 0.066(4) 0.043(3) 0.078(4) -0.009(3) -0.012(3) -0.008(3) C2 0.039(2) 0.051(3) 0.050(3) -0.004(2) -0.002(2) -0.005(2) C3 0.043(3) 0.061(3) 0.057(3) -0.008(3) -0.003(2) -0.012(2) C4 0.041(3) 0.077(4) 0.059(4) -0.007(3) -0.008(2) -0.006(3) C5 0.039(3) 0.067(4) 0.059(3) 0.000(3) -0.002(2) -0.001(2) C6 0.037(2) 0.057(3) 0.047(3) -0.002(2) 0.000(2) 0.002(2) C7 0.034(2) 0.049(3) 0.049(3) -0.004(2) -0.002(2) -0.007(2) C8 0.054(3) 0.052(3) 0.054(3) -0.002(3) -0.002(2) 0.004(2) C9 0.075(4) 0.046(3) 0.083(5) -0.013(3) -0.011(3) 0.001(3) C10 0.078(4) 0.051(3) 0.086(5) -0.008(3) -0.024(4) -0.007(3) C11 0.064(4) 0.059(3) 0.054(3) -0.010(3) -0.001(3) -0.019(3) C12 0.040(3) 0.064(3) 0.048(3) -0.010(3) 0.000(2) -0.016(2) C13 0.044(3) 0.084(4) 0.057(3) -0.019(3) 0.002(2) -0.021(3) C14 0.040(3) 0.103(5) 0.061(4) -0.023(3) -0.007(3) -0.019(3) C15 0.037(3) 0.083(4) 0.061(4) -0.012(3) -0.004(2) -0.004(3) C16 0.039(3) 0.065(3) 0.051(3) -0.011(3) -0.003(2) -0.007(2) C17 0.038(2) 0.061(3) 0.048(3) -0.011(2) -0.001(2) -0.012(2) C18 0.068(4) 0.067(4) 0.080(5) -0.008(3) -0.017(3) 0.011(3) O9 0.100(4) 0.057(3) 0.076(3) -0.017(2) -0.011(3) 0.012(2) O10 0.089(4) 0.087(4) 0.085(4) -0.012(3) 0.006(3) -0.033(3) O11 0.109(4) 0.086(4) 0.065(3) -0.024(3) 0.002(3) 0.002(3) N4 0.058(3) 0.068(3) 0.067(3) -0.015(3) -0.014(2) 0.002(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 Ni1 Mg1 3.0880(19) . ? Ni1 O2 1.832(4) . ? Ni1 O3 1.827(4) . ? Ni1 N1 1.830(5) . ? Ni1 N2 1.822(5) . ? Mg1 O1 2.463(4) . ? Mg1 O2 2.066(4) . ? Mg1 O3 2.070(4) . ? Mg1 O4 2.447(4) . ? Mg1 O5 2.135(5) . ? Mg1 O6 2.166(4) . ? Mg1 O8 1.988(4) . ? Mg1 N3 2.531(6) . ? O1 C1 1.435(6) . ? O1 C2 1.366(6) . ? O2 C7 1.331(6) . ? O3 C17 1.337(6) . ? O4 C16 1.390(7) . ? O4 C18 1.440(7) . ? O5 N3 1.266(6) . ? O6 N3 1.270(6) . ? O7 N3 1.220(7) . ? O8 H8A 0.8564 . ? O8 H8B 0.8547 . ? N1 C8 1.285(7) . ? N1 C9 1.479(7) . ? N2 C10 1.474(8) . ? N2 C11 1.293(8) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.363(7) . ? C2 C7 1.412(7) . ? C3 H3 0.9500 . ? C3 C4 1.396(8) . ? C4 H4 0.9500 . ? C4 C5 1.368(9) . ? C5 H5 0.9500 . ? C5 C6 1.404(8) . ? C6 C7 1.397(7) . ? C6 C8 1.440(8) . ? C8 H8 0.9500 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.502(9) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11 0.9500 . ? C11 C12 1.441(9) . ? C12 C13 1.413(8) . ? C12 C17 1.394(7) . ? C13 H13 0.9500 . ? C13 C14 1.377(9) . ? C14 H14 0.9500 . ? C14 C15 1.398(9) . ? C15 H15 0.9500 . ? C15 C16 1.368(8) . ? C16 C17 1.395(8) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? O9 N4 1.260(7) . ? O10 N4 1.238(7) . ? O11 N4 1.243(7) . ? 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 O2 Ni1 Mg1 40.34(11) . . ? O3 Ni1 Mg1 40.42(12) . . ? O3 Ni1 O2 80.39(16) . . ? O3 Ni1 N1 175.64(18) . . ? N1 Ni1 Mg1 135.57(14) . . ? N1 Ni1 O2 95.85(17) . . ? N2 Ni1 Mg1 136.56(16) . . ? N2 Ni1 O2 176.22(19) . . ? N2 Ni1 O3 96.32(19) . . ? N2 Ni1 N1 87.5(2) . . ? O1 Mg1 Ni1 102.26(10) . . ? O1 Mg1 N3 84.42(16) . . ? O2 Mg1 Ni1 35.03(10) . . ? O2 Mg1 O1 67.23(14) . . ? O2 Mg1 O3 69.64(15) . . ? O2 Mg1 O4 137.52(16) . . ? O2 Mg1 O5 92.72(16) . . ? O2 Mg1 O6 137.30(17) . . ? O2 Mg1 N3 116.75(17) . . ? O3 Mg1 Ni1 34.92(10) . . ? O3 Mg1 O1 136.59(16) . . ? O3 Mg1 O4 67.88(15) . . ? O3 Mg1 O5 96.23(17) . . ? O3 Mg1 O6 139.42(18) . . ? O3 Mg1 N3 120.10(17) . . ? O4 Mg1 Ni1 102.65(11) . . ? O4 Mg1 O1 154.81(15) . . ? O4 Mg1 N3 85.62(16) . . ? O5 Mg1 Ni1 91.96(12) . . ? O5 Mg1 O1 90.55(16) . . ? O5 Mg1 O4 92.28(16) . . ? O5 Mg1 O6 60.08(16) . . ? O5 Mg1 N3 29.97(15) . . ? O6 Mg1 Ni1 152.04(13) . . ? O6 Mg1 O1 79.90(16) . . ? O6 Mg1 O4 79.89(16) . . ? O6 Mg1 N3 30.11(15) . . ? O8 Mg1 Ni1 116.08(14) . . ? O8 Mg1 O1 81.96(16) . . ? O8 Mg1 O2 108.91(18) . . ? O8 Mg1 O3 107.85(17) . . ? O8 Mg1 O4 83.83(16) . . ? O8 Mg1 O5 151.89(19) . . ? O8 Mg1 O6 91.87(17) . . ? O8 Mg1 N3 121.96(18) . . ? N3 Mg1 Ni1 121.93(13) . . ? C1 O1 Mg1 126.8(3) . . ? C2 O1 Mg1 114.9(3) . . ? C2 O1 C1 117.5(4) . . ? Ni1 O2 Mg1 104.63(17) . . ? C7 O2 Ni1 126.5(3) . . ? C7 O2 Mg1 128.7(3) . . ? Ni1 O3 Mg1 104.66(17) . . ? C17 O3 Ni1 126.1(4) . . ? C17 O3 Mg1 128.1(3) . . ? C16 O4 Mg1 113.9(3) . . ? C16 O4 C18 117.0(4) . . ? C18 O4 Mg1 129.2(4) . . ? N3 O5 Mg1 92.6(3) . . ? N3 O6 Mg1 91.1(3) . . ? Mg1 O8 H8A 126.6 . . ? Mg1 O8 H8B 127.4 . . ? H8A O8 H8B 102.0 . . ? C8 N1 Ni1 127.0(4) . . ? C8 N1 C9 119.6(5) . . ? C9 N1 Ni1 113.3(4) . . ? C10 N2 Ni1 114.3(4) . . ? C11 N2 Ni1 126.9(4) . . ? C11 N2 C10 118.6(5) . . ? O5 N3 Mg1 57.4(3) . . ? O5 N3 O6 116.2(5) . . ? O6 N3 Mg1 58.8(3) . . ? O7 N3 Mg1 179.2(5) . . ? O7 N3 O5 121.9(5) . . ? O7 N3 O6 121.9(5) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O1 C2 C7 112.1(4) . . ? C3 C2 O1 127.0(5) . . ? C3 C2 C7 120.9(5) . . ? C2 C3 H3 120.1 . . ? C2 C3 C4 119.8(5) . . ? C4 C3 H3 120.1 . . ? C3 C4 H4 119.9 . . ? C5 C4 C3 120.3(5) . . ? C5 C4 H4 119.9 . . ? C4 C5 H5 119.6 . . ? C4 C5 C6 120.9(5) . . ? C6 C5 H5 119.6 . . ? C5 C6 C8 119.2(5) . . ? C7 C6 C5 118.9(5) . . ? C7 C6 C8 121.8(5) . . ? O2 C7 C2 116.8(4) . . ? O2 C7 C6 123.9(5) . . ? C6 C7 C2 119.2(5) . . ? N1 C8 C6 124.6(5) . . ? N1 C8 H8 117.7 . . ? C6 C8 H8 117.7 . . ? N1 C9 H9A 110.1 . . ? N1 C9 H9B 110.1 . . ? N1 C9 C10 108.0(5) . . ? H9A C9 H9B 108.4 . . ? C10 C9 H9A 110.1 . . ? C10 C9 H9B 110.1 . . ? N2 C10 C9 107.5(5) . . ? N2 C10 H10A 110.2 . . ? N2 C10 H10B 110.2 . . ? C9 C10 H10A 110.2 . . ? C9 C10 H10B 110.2 . . ? H10A C10 H10B 108.5 . . ? N2 C11 H11 117.9 . . ? N2 C11 C12 124.2(5) . . ? C12 C11 H11 117.9 . . ? C13 C12 C11 118.9(5) . . ? C17 C12 C11 122.1(5) . . ? C17 C12 C13 119.0(6) . . ? C12 C13 H13 120.1 . . ? C14 C13 C12 119.9(6) . . ? C14 C13 H13 120.1 . . ? C13 C14 H14 119.5 . . ? C13 C14 C15 121.1(5) . . ? C15 C14 H14 119.5 . . ? C14 C15 H15 120.7 . . ? C16 C15 C14 118.7(6) . . ? C16 C15 H15 120.7 . . ? O4 C16 C17 113.1(4) . . ? C15 C16 O4 125.0(5) . . ? C15 C16 C17 121.8(5) . . ? O3 C17 C12 123.9(5) . . ? O3 C17 C16 116.6(5) . . ? C12 C17 C16 119.5(5) . . ? O4 C18 H18A 109.5 . . ? O4 C18 H18B 109.5 . . ? O4 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O10 N4 O9 119.8(6) . . ? O10 N4 O11 119.9(6) . . ? O11 N4 O9 120.2(6) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O8 H8A O11 0.86 2.06 2.840(7) 151.5 2_676 yes O8 H8B O9 0.85 1.97 2.753(6) 151.5 . yes 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 Ni1 O2 C7 C2 179.0(3) . . . . ? Ni1 O2 C7 C6 0.4(7) . . . . ? Ni1 O3 C17 C12 6.8(8) . . . . ? Ni1 O3 C17 C16 -173.1(4) . . . . ? Ni1 N1 C8 C6 -3.2(8) . . . . ? Ni1 N1 C9 C10 -27.2(7) . . . . ? Ni1 N2 C10 C9 -25.3(7) . . . . ? Ni1 N2 C11 C12 1.2(9) . . . . ? Mg1 Ni1 O2 C7 -175.3(5) . . . . ? Mg1 Ni1 O3 C17 168.5(5) . . . . ? Mg1 Ni1 N1 C8 13.7(6) . . . . ? Mg1 Ni1 N1 C9 -162.5(3) . . . . ? Mg1 Ni1 N2 C10 -177.9(4) . . . . ? Mg1 Ni1 N2 C11 -1.5(6) . . . . ? Mg1 O1 C2 C3 178.0(5) . . . . ? Mg1 O1 C2 C7 -0.8(5) . . . . ? Mg1 O2 C7 C2 4.8(7) . . . . ? Mg1 O2 C7 C6 -173.8(4) . . . . ? Mg1 O3 C17 C12 172.6(4) . . . . ? Mg1 O3 C17 C16 -7.2(7) . . . . ? Mg1 O4 C16 C15 -178.4(5) . . . . ? Mg1 O4 C16 C17 2.4(6) . . . . ? Mg1 O5 N3 O6 -0.3(5) . . . . ? Mg1 O5 N3 O7 179.5(5) . . . . ? Mg1 O6 N3 O5 0.3(5) . . . . ? Mg1 O6 N3 O7 -179.5(6) . . . . ? O1 C2 C3 C4 -177.7(5) . . . . ? O1 C2 C7 O2 -1.9(7) . . . . ? O1 C2 C7 C6 176.8(4) . . . . ? O2 Ni1 O3 Mg1 6.57(18) . . . . ? O2 Ni1 O3 C17 175.1(4) . . . . ? O2 Ni1 N1 C8 5.5(5) . . . . ? O2 Ni1 N1 C9 -170.7(4) . . . . ? O3 Ni1 O2 Mg1 -6.58(17) . . . . ? O3 Ni1 O2 C7 178.1(4) . . . . ? O3 Ni1 N2 C10 -173.5(4) . . . . ? O3 Ni1 N2 C11 2.9(5) . . . . ? O4 C16 C17 O3 2.1(7) . . . . ? O4 C16 C17 C12 -177.8(5) . . . . ? N1 Ni1 O2 Mg1 171.2(2) . . . . ? N1 Ni1 O2 C7 -4.1(4) . . . . ? N1 Ni1 N2 C10 8.6(4) . . . . ? N1 Ni1 N2 C11 -175.0(5) . . . . ? N1 C9 C10 N2 32.1(7) . . . . ? N2 Ni1 O3 Mg1 -175.3(2) . . . . ? N2 Ni1 O3 C17 -6.8(4) . . . . ? N2 Ni1 N1 C8 -172.7(5) . . . . ? N2 Ni1 N1 C9 11.1(4) . . . . ? N2 C11 C12 C13 177.0(5) . . . . ? N2 C11 C12 C17 -3.0(9) . . . . ? C1 O1 C2 C3 -11.6(8) . . . . ? C1 O1 C2 C7 169.7(5) . . . . ? C2 C3 C4 C5 0.2(9) . . . . ? C3 C2 C7 O2 179.2(5) . . . . ? C3 C2 C7 C6 -2.1(8) . . . . ? C3 C4 C5 C6 -0.2(9) . . . . ? C4 C5 C6 C7 -0.9(8) . . . . ? C4 C5 C6 C8 176.1(5) . . . . ? C5 C6 C7 O2 -179.4(5) . . . . ? C5 C6 C7 C2 2.0(8) . . . . ? C5 C6 C8 N1 -179.2(5) . . . . ? C7 C2 C3 C4 1.0(8) . . . . ? C7 C6 C8 N1 -2.3(9) . . . . ? C8 N1 C9 C10 156.3(6) . . . . ? C8 C6 C7 O2 3.7(8) . . . . ? C8 C6 C7 C2 -174.9(5) . . . . ? C9 N1 C8 C6 172.8(5) . . . . ? C10 N2 C11 C12 177.5(5) . . . . ? C11 N2 C10 C9 158.0(6) . . . . ? C11 C12 C13 C14 179.2(5) . . . . ? C11 C12 C17 O3 -1.2(9) . . . . ? C11 C12 C17 C16 178.7(5) . . . . ? C12 C13 C14 C15 1.3(9) . . . . ? C13 C12 C17 O3 178.8(5) . . . . ? C13 C12 C17 C16 -1.3(8) . . . . ? C13 C14 C15 C16 0.3(9) . . . . ? C14 C15 C16 O4 178.4(5) . . . . ? C14 C15 C16 C17 -2.5(9) . . . . ? C15 C16 C17 O3 -177.1(5) . . . . ? C15 C16 C17 C12 3.0(8) . . . . ? C17 C12 C13 C14 -0.8(8) . . . . ? C18 O4 C16 C15 0.3(8) . . . . ? C18 O4 C16 C17 -178.9(5) . . . . ? _shelx_res_file ; TITL nimgboni P -1 R = 0.12 New: P-1 nimgboni_pl_tw.res created by SHELXL-2018/3 at 12:12:49 on 05-Aug-2018 CELL 0.71073 8.2292 11.4209 11.5013 83.169 84.59 85.07 ZERR 2 0.0008 0.0011 0.0011 0.008 0.008 0.008 LATT 1 SFAC C H Mg N Ni O UNIT 36 40 2 8 2 22 EQIV $1 1-X,2-Y,1-Z L.S. 5 PLAN -20 TEMP -73.15 HTAB O8 O9 HTAB O8 O11_$1 BOND $H CONF fmap 2 acta REM REM REM WGHT 0.096200 0.380100 BASF 0.25663 FVAR 11.20608 NI1 5 0.788435 0.473766 0.266709 11.00000 0.04420 0.04397 = 0.05160 -0.00617 -0.00513 -0.00550 MG1 3 0.731315 0.745096 0.215954 11.00000 0.04426 0.04577 = 0.05325 -0.00482 -0.00404 -0.00340 O1 6 0.965936 0.814320 0.299363 11.00000 0.05012 0.04648 = 0.07001 -0.00622 -0.01417 -0.00481 O2 6 0.881660 0.607967 0.290628 11.00000 0.04147 0.04809 = 0.06189 -0.00419 -0.01095 -0.00199 O3 6 0.631660 0.585160 0.213583 11.00000 0.04093 0.05431 = 0.05947 -0.00691 -0.00873 -0.00760 O4 6 0.469264 0.769553 0.128218 11.00000 0.04562 0.05722 = 0.06524 -0.00627 -0.01334 -0.00132 O5 6 0.866775 0.745473 0.048198 11.00000 0.05625 0.05401 = 0.06576 -0.00560 -0.00307 -0.00044 O6 6 0.760065 0.910202 0.104905 11.00000 0.05691 0.06052 = 0.06030 -0.00442 0.00229 0.00243 O7 6 0.900116 0.909372 -0.065374 11.00000 0.12338 0.08503 = 0.06471 0.00931 0.02881 -0.00177 O8 6 0.607340 0.827535 0.343207 11.00000 0.04960 0.06201 = 0.05871 -0.01596 -0.00339 -0.00083 AFIX 3 H8A 2 0.528120 0.880835 0.335417 11.00000 -1.50000 H8B 2 0.641130 0.839855 0.408407 11.00000 -1.50000 AFIX 0 N1 4 0.956938 0.370422 0.316198 11.00000 0.05338 0.04398 = 0.05482 -0.01056 -0.00278 -0.00712 N2 4 0.682539 0.345560 0.244509 11.00000 0.05641 0.04932 = 0.05513 -0.00633 -0.00521 -0.00669 N3 4 0.844089 0.856640 0.026174 11.00000 0.05490 0.06230 = 0.05800 -0.00435 -0.00227 -0.00367 C1 1 0.987290 0.933284 0.320053 11.00000 0.06562 0.04342 = 0.07834 -0.00869 -0.01210 -0.00845 AFIX 137 H1A 2 0.902880 0.987206 0.283295 11.00000 -1.50000 H1B 2 1.095740 0.955142 0.286145 11.00000 -1.50000 H1C 2 0.977831 0.938746 0.404849 11.00000 -1.50000 AFIX 0 C2 1 1.072141 0.726646 0.346137 11.00000 0.03874 0.05084 = 0.05011 -0.00352 -0.00199 -0.00494 C3 1 1.213329 0.740241 0.394532 11.00000 0.04329 0.06133 = 0.05721 -0.00785 -0.00328 -0.01211 AFIX 43 H3 2 1.244726 0.817216 0.400813 11.00000 -1.20000 AFIX 0 C4 1 1.311710 0.640719 0.434859 11.00000 0.04149 0.07655 = 0.05933 -0.00664 -0.00838 -0.00558 AFIX 43 H4 2 1.410007 0.650140 0.468775 11.00000 -1.20000 AFIX 0 C5 1 1.267172 0.529706 0.425743 11.00000 0.03896 0.06675 = 0.05858 -0.00036 -0.00226 -0.00128 AFIX 43 H5 2 1.335251 0.462644 0.453234 11.00000 -1.20000 AFIX 0 C6 1 1.122166 0.513548 0.376294 11.00000 0.03698 0.05661 = 0.04742 -0.00204 -0.00040 0.00154 C7 1 1.022211 0.612966 0.337767 11.00000 0.03394 0.04943 = 0.04854 -0.00443 -0.00195 -0.00698 C8 1 1.084747 0.395625 0.361440 11.00000 0.05386 0.05155 = 0.05372 -0.00167 -0.00173 0.00405 AFIX 43 H8 2 1.159867 0.331977 0.386889 11.00000 -1.20000 AFIX 0 C9 1 0.941414 0.247547 0.292676 11.00000 0.07462 0.04567 = 0.08293 -0.01337 -0.01128 0.00084 AFIX 23 H9A 2 0.988835 0.191128 0.354945 11.00000 -1.20000 H9B 2 1.000847 0.232898 0.216229 11.00000 -1.20000 AFIX 0 C10 1 0.762654 0.231158 0.290412 11.00000 0.07844 0.05086 = 0.08638 -0.00794 -0.02401 -0.00716 AFIX 23 H10A 2 0.747870 0.169737 0.239210 11.00000 -1.20000 H10B 2 0.714127 0.205966 0.370605 11.00000 -1.20000 AFIX 0 C11 1 0.544471 0.346178 0.199166 11.00000 0.06435 0.05869 = 0.05449 -0.00958 -0.00065 -0.01883 AFIX 43 H11 2 0.502325 0.272194 0.194341 11.00000 -1.20000 AFIX 0 C12 1 0.450404 0.451896 0.155475 11.00000 0.04029 0.06358 = 0.04843 -0.01012 0.00004 -0.01624 C13 1 0.305055 0.440779 0.102697 11.00000 0.04420 0.08357 = 0.05658 -0.01948 0.00235 -0.02050 AFIX 43 H13 2 0.271489 0.364606 0.095546 11.00000 -1.20000 AFIX 0 C14 1 0.212170 0.540523 0.061657 11.00000 0.04018 0.10336 = 0.06104 -0.02279 -0.00654 -0.01917 AFIX 43 H14 2 0.113394 0.532437 0.027757 11.00000 -1.20000 AFIX 0 C15 1 0.260834 0.653523 0.069055 11.00000 0.03688 0.08316 = 0.06111 -0.01240 -0.00403 -0.00444 AFIX 43 H15 2 0.195901 0.722005 0.040925 11.00000 -1.20000 AFIX 0 C16 1 0.403828 0.663519 0.117611 11.00000 0.03891 0.06522 = 0.05100 -0.01135 -0.00258 -0.00687 C17 1 0.498183 0.564579 0.163659 11.00000 0.03808 0.06105 = 0.04769 -0.01114 -0.00118 -0.01228 C18 1 0.378190 0.876658 0.084888 11.00000 0.06795 0.06691 = 0.08039 -0.00805 -0.01654 0.01069 AFIX 137 H18A 2 0.426031 0.944952 0.108497 11.00000 -1.50000 H18B 2 0.263997 0.875130 0.117734 11.00000 -1.50000 H18C 2 0.382572 0.882773 -0.001050 11.00000 -1.50000 AFIX 0 O9 6 0.631996 0.815892 0.581430 11.00000 0.10027 0.05717 = 0.07598 -0.01686 -0.01104 0.01215 O10 6 0.677522 0.999512 0.532423 11.00000 0.08937 0.08660 = 0.08510 -0.01236 0.00599 -0.03273 O11 6 0.560415 0.946204 0.703116 11.00000 0.10944 0.08570 = 0.06529 -0.02357 0.00215 0.00238 N4 4 0.626201 0.920677 0.606623 11.00000 0.05808 0.06773 = 0.06727 -0.01463 -0.01420 0.00204 HKLF 5 REM nimgboni P -1 R = 0.12 New: P-1 REM wR2 = 0.1934, GooF = S = 1.101, Restrained GooF = 1.101 for all data REM R1 = 0.0644 for 2964 Fo > 4sig(Fo) and 0.0957 for all 4280 data REM 319 parameters refined using 0 restraints END WGHT 0.0962 0.3801 REM Highest difference peak 0.481, deepest hole -0.706, 1-sigma level 0.097 Q1 1 0.6477 0.4795 0.2582 11.00000 0.05 0.48 Q2 1 0.3786 0.4454 0.1392 11.00000 0.05 0.45 Q3 1 0.7635 0.3662 0.2028 11.00000 0.05 0.39 Q4 1 0.5562 0.5744 0.1897 11.00000 0.05 0.38 Q5 1 0.8471 0.3975 0.3776 11.00000 0.05 0.38 Q6 1 0.8224 0.5807 0.1786 11.00000 0.05 0.37 Q7 1 0.7412 0.4261 0.1656 11.00000 0.05 0.36 Q8 1 0.7392 0.6108 0.2356 11.00000 0.05 0.36 Q9 1 0.9454 0.4805 0.2331 11.00000 0.05 0.35 Q10 1 0.8651 0.2603 0.2864 11.00000 0.05 0.34 Q11 1 0.7963 0.5227 0.3816 11.00000 0.05 0.34 Q12 1 1.0263 0.7776 0.0148 11.00000 0.05 0.34 Q13 1 0.7819 0.8866 -0.0805 11.00000 0.05 0.33 Q14 1 0.6377 0.3691 0.1666 11.00000 0.05 0.32 Q15 1 0.3285 0.6609 0.1029 11.00000 0.05 0.32 Q16 1 1.1902 0.5129 0.3973 11.00000 0.05 0.32 Q17 1 0.9139 0.6158 0.3011 11.00000 0.05 0.31 Q18 1 1.1369 0.7343 0.3658 11.00000 0.05 0.31 Q19 1 0.6519 0.8927 0.7417 11.00000 0.05 0.31 Q20 1 0.7863 0.9300 0.5807 11.00000 0.05 0.31 ; _shelx_res_checksum 84607 _shelx_hkl_file ; 1 0 0 1246 1353 1 2 0 0 142034 2377 1 3 0 0 3099 856 1 4 0 0 45624 5404 1 -5 -1 0 31526 784 -2 5 0 0 31526 784 1 6 0 0 17919 1729 1 7 0 0 15342 707 1 8 0 0 3768 761 1 9 0 0 2572 1911 1 -10 -2 0 1146 565 -2 10 0 0 1146 565 1 10 3 0 3734 771 -2 -10 1 0 3734 771 1 -9 1 0 69 945 1 -8 1 0 16696 1456 1 -7 1 0 -563 599 1 -6 1 0 4027 812 1 5 2 0 59357 1366 -2 -5 1 0 59357 1366 1 -4 1 0 34222 788 1 -3 1 0 290553 1890 1 -2 1 0 226889 1662 1 -1 1 0 11698 1371 1 0 1 0 848577 44776 -2 0 1 0 848577 44776 1 1 1 0 56764 1751 1 2 1 0 129260 1544 1 3 1 0 25648 1122 1 4 1 0 101041 3476 1 -5 0 0 38825 1396 -2 5 1 0 38825 1396 1 6 1 0 13061 1171 1 7 1 0 71721 4671 1 8 1 0 2748 683 1 9 1 0 21943 4112 1 -10 -1 0 1023 625 -2 10 1 0 1023 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7 12 -1162 1162 1 4 7 12 1905 1095 1 -1 8 12 4 1298 1 0 8 12 9 1078 1 1 8 12 -480 1233 1 -2 5 -12 -487 1175 -2 2 8 12 -487 1175 1 3 8 12 500 981 1 1 9 12 325 1731 1 0 -4 13 1847 1202 1 -1 -7 -13 758 1587 -2 1 -4 13 758 1587 1 -2 -3 13 1824 1531 1 -1 -3 13 -665 1226 1 0 -3 13 1699 1805 1 -1 -6 -13 2300 1065 -2 1 -3 13 2300 1065 1 2 -3 13 5111 1237 1 3 -3 13 765 1294 1 -2 -2 13 4358 1033 1 -1 -2 13 583 927 1 0 -2 13 3122 1002 1 -1 -5 -13 627 1367 -2 1 -2 13 627 1367 1 2 -2 13 18679 2841 1 3 -2 13 311 953 1 4 -2 13 646 1227 1 -3 -1 13 155 1053 1 -2 -1 13 3894 881 1 -1 -1 13 316 869 1 0 -1 13 5776 972 1 -1 -4 -13 362 905 -2 1 -1 13 362 905 1 2 -1 13 4130 1298 1 3 -1 13 1054 1139 1 4 -1 13 279 1315 1 -3 0 13 346 822 1 -2 0 13 811 814 1 -1 0 13 60 846 1 0 0 13 2311 1255 1 -1 -3 -13 1249 1092 -2 1 0 13 1249 1092 1 2 0 13 2864 1368 1 3 0 13 633 1145 1 4 0 13 -91 1276 1 -3 1 13 1119 871 1 -2 1 13 626 912 1 -1 1 13 1385 949 1 0 1 13 1518 1487 1 -1 -2 -13 708 1088 -2 1 1 13 708 1088 1 2 1 13 1675 1809 1 3 1 13 736 1196 1 4 1 13 632 1216 1 -5 -3 -13 1456 1499 -2 5 1 13 1456 1499 1 -3 2 13 1437 844 1 -2 2 13 908 910 1 -1 2 13 7483 1232 1 0 2 13 106 1151 1 -1 -1 -13 1562 1111 -2 1 2 13 1562 1111 1 2 2 13 4760 1196 1 3 2 13 1154 1040 1 4 2 13 13802 2003 1 -5 -2 -13 -50 1399 -2 5 2 13 -50 1399 1 -3 3 13 652 868 1 -2 3 13 -8 955 1 -1 3 13 2099 1574 1 0 3 13 3475 1468 1 -1 0 -13 1113 1091 -2 1 3 13 1113 1091 1 2 3 13 5268 1230 1 3 3 13 60 1054 1 4 3 13 12896 2325 1 -5 -1 -13 625 1443 -2 5 3 13 625 1443 1 -2 4 13 816 931 1 -1 4 13 -1212 1481 1 0 4 13 -202 1154 1 -1 1 -13 -479 1637 -2 1 4 13 -479 1637 1 2 4 13 4170 3514 1 3 4 13 -855 1171 1 4 4 13 1599 1301 1 -2 5 13 -324 1015 1 -1 5 13 4892 2012 1 0 5 13 191 2596 1 -1 2 -13 1545 1300 -2 1 5 13 1545 1300 1 2 5 13 -276 1207 1 3 5 13 -1173 1173 1 4 5 13 2379 2018 1 -1 6 13 1243 1893 1 0 6 13 1571 2005 1 -1 3 -13 15181 1496 -2 1 6 13 15181 1496 1 2 6 13 -1124 1190 1 3 6 13 937 1023 1 -1 4 -13 14655 1371 -2 1 7 13 14655 1371 1 2 7 13 1091 1278 1 0 -1 14 256 2168 1 1 -1 14 862 1762 1 1 -3 -14 687 1718 -2 -1 0 14 687 1718 1 0 0 14 563 1140 1 1 0 14 890 1207 1 2 0 14 -617 1039 1 1 -2 -14 1193 1451 -2 -1 1 14 1193 1451 1 0 1 14 -519 1668 1 1 1 14 874 1145 1 2 1 14 377 1213 1 1 -1 -14 2209 1210 -2 -1 2 14 2209 1210 1 0 2 14 1443 1612 1 1 2 14 -560 1207 1 2 2 14 547 1214 1 0 3 14 1599 1568 1 1 3 14 4610 1246 1 2 3 14 850 1223 1 0 4 14 -743 1606 1 1 4 14 1407 1095 1 2 4 14 281 1512 1 ; _shelx_hkl_checksum 16892 _olex2_submission_original_sample_id LNiMg _olex2_submission_special_instructions 'No special instructions were received' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.743(3) 2 0.257(3)