# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Sobota, Piotr' _publ_contact_author_address ; ; _publ_contact_author_email plas@wchuwr.pl loop_ _publ_author_name A.Grala J.Ejfler L.Jerzykiewicz P.Sobota data_C44H72MgN2O2 _database_code_depnum_ccdc_archive 'CCDC 799087' #TrackingRef '- CCDC799087.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C44 H72 Mg N2 O2' _chemical_formula_sum 'C44 H72 Mg N2 O2' _chemical_formula_weight 685.35 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' N N 0.0061 0.0033 '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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.324(5) _cell_length_b 11.954(4) _cell_length_c 21.154(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.93(5) _cell_angle_gamma 90.00 _cell_volume 4127(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5012 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.182 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.051 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.103 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1512 _exptl_absorpt_coefficient_mu 0.079 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kuma KM-4 CCD kappa-axis diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27609 _diffrn_reflns_av_R_equivalents 0.0626 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 28.00 _reflns_number_total 4976 _reflns_number_gt 3384 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006) ; _computing_cell_refinement ; CrysAlis RED. Version 1.171.31 Oxford Diffraction, 2006) ; _computing_data_reduction ; CrysAlis RED. Version 1.171.31 (Oxford Diffraction, 2006) ; _computing_structure_solution 'SHELXTL. Version 6.14 (Bruker, 2003)' _computing_structure_refinement 'SHELXTL. Version 6.14 (Bruker, 2003)' _computing_molecular_graphics ' DIAMOND. Version 3.1f. (Brandenburg, K. 2007)' _computing_publication_material ; SHELXTL. Version 6.14 (Bruker, 2003) ; _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.6425P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4976 _refine_ls_number_parameters 229 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.1011 _refine_ls_wR_factor_gt 0.0899 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.0000 0.84041(5) 0.2500 0.01499(15) Uani 1 2 d S . . O1 O 0.10644(6) 0.77740(8) 0.24665(4) 0.0176(2) Uani 1 1 d . . . N2 N 0.01325(6) 0.89999(9) 0.34766(5) 0.0146(2) Uani 1 1 d . . . C1 C 0.13145(8) 0.71317(11) 0.29506(6) 0.0148(3) Uani 1 1 d . . . C2 C 0.12626(8) 0.75547(11) 0.35750(6) 0.0153(3) Uani 1 1 d . . . C3 C 0.14665(8) 0.68812(12) 0.40912(6) 0.0171(3) Uani 1 1 d . . . H3A H 0.1421 0.7180 0.4505 0.020 Uiso 1 1 calc R . . C4 C 0.17350(8) 0.57842(11) 0.40191(6) 0.0163(3) Uani 1 1 d . . . C5 C 0.18140(8) 0.53955(12) 0.33984(6) 0.0163(3) Uani 1 1 d . . . H5A H 0.2012 0.4656 0.3338 0.020 Uiso 1 1 calc R . . C6 C 0.16182(8) 0.60330(11) 0.28618(6) 0.0151(3) Uani 1 1 d . . . C7 C 0.18897(8) 0.50363(12) 0.45987(6) 0.0186(3) Uani 1 1 d . . . C8 C 0.10751(9) 0.48707(14) 0.49396(7) 0.0270(3) Uani 1 1 d . . . H8A H 0.0875 0.5595 0.5089 0.041 Uiso 1 1 calc R . . H8B H 0.1160 0.4368 0.5301 0.041 Uiso 1 1 calc R . . H8C H 0.0671 0.4543 0.4646 0.041 Uiso 1 1 calc R . . C9 C 0.25103(10) 0.55842(14) 0.50536(7) 0.0317(4) Uani 1 1 d . . . H9A H 0.3035 0.5675 0.4841 0.047 Uiso 1 1 calc R . . H9B H 0.2587 0.5109 0.5427 0.047 Uiso 1 1 calc R . . H9C H 0.2306 0.6319 0.5183 0.047 Uiso 1 1 calc R . . C10 C 0.22126(10) 0.38754(13) 0.44233(7) 0.0307(4) Uani 1 1 d . . . H10A H 0.2726 0.3954 0.4193 0.046 Uiso 1 1 calc R . . H10B H 0.1807 0.3490 0.4155 0.046 Uiso 1 1 calc R . . H10C H 0.2312 0.3439 0.4809 0.046 Uiso 1 1 calc R . . C11 C 0.17100(8) 0.55480(11) 0.21942(6) 0.0173(3) Uani 1 1 d . . . C12 C 0.22781(9) 0.63084(13) 0.18065(7) 0.0240(3) Uani 1 1 d . . . H12A H 0.2831 0.6294 0.1993 0.036 Uiso 1 1 calc R . . H12B H 0.2068 0.7076 0.1810 0.036 Uiso 1 1 calc R . . H12C H 0.2296 0.6037 0.1370 0.036 Uiso 1 1 calc R . . C13 C 0.20796(9) 0.43716(12) 0.22023(7) 0.0213(3) Uani 1 1 d . . . H13A H 0.2614 0.4389 0.2420 0.032 Uiso 1 1 calc R . . H13B H 0.2148 0.4110 0.1767 0.032 Uiso 1 1 calc R . . H13C H 0.1713 0.3862 0.2425 0.032 Uiso 1 1 calc R . . C14 C 0.08601(9) 0.54594(12) 0.18665(6) 0.0222(3) Uani 1 1 d . . . H14A H 0.0925 0.5201 0.1430 0.033 Uiso 1 1 calc R . . H14B H 0.0595 0.6195 0.1864 0.033 Uiso 1 1 calc R . . H14C H 0.0520 0.4926 0.2097 0.033 Uiso 1 1 calc R . . C15 C 0.10056(8) 0.87552(11) 0.36736(6) 0.0167(3) Uani 1 1 d . . . H15A H 0.1078 0.8943 0.4127 0.020 Uiso 1 1 calc R . . H15B H 0.1374 0.9247 0.3431 0.020 Uiso 1 1 calc R . . C16 C -0.04243(8) 0.83617(12) 0.38927(6) 0.0184(3) Uani 1 1 d . . . H16A H -0.0388 0.8663 0.4323 0.028 Uiso 1 1 calc R . . H16B H -0.0263 0.7572 0.3897 0.028 Uiso 1 1 calc R . . H16C H -0.0989 0.8430 0.3733 0.028 Uiso 1 1 calc R . . C17 C -0.00268(8) 1.02390(11) 0.35039(6) 0.0169(3) Uani 1 1 d . . . H17A H 0.0359 1.0594 0.3201 0.020 Uiso 1 1 calc R . . C18 C -0.08905(9) 1.05142(11) 0.32623(7) 0.0211(3) Uani 1 1 d . . . H18A H -0.0978 1.0168 0.2841 0.025 Uiso 1 1 calc R . . H18B H -0.1295 1.0189 0.3553 0.025 Uiso 1 1 calc R . . C19 C -0.10319(9) 1.17720(12) 0.32117(7) 0.0246(3) Uani 1 1 d . . . H19A H -0.0670 1.2088 0.2886 0.029 Uiso 1 1 calc R . . H19B H -0.1607 1.1916 0.3079 0.029 Uiso 1 1 calc R . . C20 C -0.08573(10) 1.23450(13) 0.38428(7) 0.0276(3) Uani 1 1 d . . . H20A H -0.1266 1.2100 0.4155 0.033 Uiso 1 1 calc R . . H20B H -0.0910 1.3165 0.3790 0.033 Uiso 1 1 calc R . . C21 C 0.00026(11) 1.20665(13) 0.40909(8) 0.0324(4) Uani 1 1 d . . . H21A H 0.0087 1.2415 0.4512 0.039 Uiso 1 1 calc R . . H21B H 0.0413 1.2384 0.3802 0.039 Uiso 1 1 calc R . . C22 C 0.01312(10) 1.08026(12) 0.41451(7) 0.0259(3) Uani 1 1 d . . . H22A H -0.0247 1.0492 0.4461 0.031 Uiso 1 1 calc R . . H22B H 0.0699 1.0647 0.4290 0.031 Uiso 1 1 calc R . . 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 Mg1 0.0168(3) 0.0148(3) 0.0133(3) 0.000 -0.0025(2) 0.000 O1 0.0210(5) 0.0176(5) 0.0141(5) 0.0017(4) -0.0023(4) 0.0038(4) N2 0.0144(5) 0.0132(6) 0.0160(5) 0.0001(4) -0.0014(4) 0.0003(4) C1 0.0129(6) 0.0169(7) 0.0146(6) 0.0013(5) -0.0011(5) 0.0000(5) C2 0.0140(6) 0.0154(7) 0.0164(6) -0.0027(5) -0.0022(5) 0.0017(5) C3 0.0174(6) 0.0213(7) 0.0125(6) -0.0026(5) -0.0018(5) 0.0017(5) C4 0.0149(6) 0.0186(7) 0.0154(6) 0.0011(5) -0.0012(5) 0.0008(5) C5 0.0147(6) 0.0157(7) 0.0184(7) -0.0009(5) -0.0004(5) 0.0018(5) C6 0.0135(6) 0.0168(7) 0.0149(6) -0.0017(5) -0.0007(5) -0.0001(5) C7 0.0202(7) 0.0194(7) 0.0160(7) 0.0044(5) -0.0006(5) 0.0024(6) C8 0.0266(8) 0.0316(9) 0.0230(8) 0.0041(6) 0.0044(6) -0.0016(7) C9 0.0320(9) 0.0375(10) 0.0250(8) 0.0117(7) -0.0114(6) -0.0062(7) C10 0.0374(9) 0.0282(9) 0.0265(8) 0.0091(7) 0.0058(7) 0.0106(7) C11 0.0191(7) 0.0174(7) 0.0154(7) -0.0029(5) -0.0001(5) 0.0011(5) C12 0.0273(8) 0.0256(8) 0.0192(7) -0.0032(6) 0.0047(6) -0.0005(6) C13 0.0224(7) 0.0202(8) 0.0214(7) -0.0058(6) 0.0004(6) 0.0040(6) C14 0.0239(7) 0.0241(8) 0.0184(7) -0.0057(6) -0.0039(6) 0.0019(6) C15 0.0147(6) 0.0190(7) 0.0163(7) -0.0023(5) -0.0036(5) 0.0016(5) C16 0.0204(7) 0.0177(7) 0.0171(7) -0.0012(5) 0.0008(5) 0.0000(5) C17 0.0192(7) 0.0141(7) 0.0174(7) -0.0009(5) -0.0026(5) 0.0005(5) C18 0.0230(7) 0.0167(7) 0.0235(7) -0.0016(6) -0.0060(6) 0.0031(6) C19 0.0271(8) 0.0189(8) 0.0275(8) 0.0014(6) -0.0052(6) 0.0051(6) C20 0.0370(9) 0.0153(8) 0.0304(8) -0.0028(6) -0.0025(7) 0.0075(6) C21 0.0436(10) 0.0191(8) 0.0340(9) -0.0092(7) -0.0144(7) 0.0062(7) C22 0.0352(9) 0.0177(8) 0.0243(8) -0.0060(6) -0.0123(6) 0.0064(6) _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 Mg1 O1 1.896(2) . yes Mg1 N2 2.193(2) . yes Mg1 C1 2.786(2) . yes Mg1 O1 1.896(2) 2_555 yes Mg1 N2 2.193(2) 2_555 yes Mg1 C1 2.786(2) 2_555 yes O1 C1 1.338(2) . yes N2 C15 1.507(2) . yes N2 C16 1.486(2) . yes N2 C17 1.505(2) . yes C1 C2 1.418(2) . no C1 C6 1.417(2) . no C2 C3 1.393(2) . no C2 C15 1.511(2) . no C3 C4 1.392(2) . no C4 C5 1.401(2) . no C4 C7 1.535(2) . no C5 C6 1.400(2) . no C6 C11 1.536(2) . no C7 C8 1.536(2) . no C7 C9 1.533(2) . no C7 C10 1.532(2) . no C11 C12 1.544(2) . no C11 C13 1.530(2) . no C11 C14 1.545(2) . no C17 C18 1.528(2) . no C17 C22 1.533(2) . no C18 C19 1.525(2) . no C19 C20 1.523(2) . no C20 C21 1.527(2) . no C21 C22 1.529(2) . no C3 H3A 0.9500 . no C5 H5A 0.9500 . no C8 H8A 0.9800 . no C8 H8B 0.9800 . no C8 H8C 0.9800 . no C9 H9A 0.9800 . no C9 H9B 0.9800 . no C9 H9C 0.9800 . no C10 H10A 0.9800 . no C10 H10B 0.9800 . no C10 H10C 0.9800 . no C12 H12A 0.9800 . no C12 H12B 0.9800 . no C12 H12C 0.9800 . no C13 H13A 0.9800 . no C13 H13B 0.9800 . no C13 H13C 0.9800 . no C14 H14A 0.9800 . no C14 H14B 0.9800 . no C14 H14C 0.9800 . no C15 H15A 0.9900 . no C15 H15B 0.9900 . no C16 H16A 0.9800 . no C16 H16B 0.9800 . no C16 H16C 0.9800 . no C17 H17A 1.0000 . no C18 H18A 0.9900 . no C18 H18B 0.9900 . no C19 H19A 0.9900 . no C19 H19B 0.9900 . no C20 H20A 0.9900 . no C20 H20B 0.9900 . no C21 H21A 0.9900 . no C21 H21B 0.9900 . no C22 H22A 0.9900 . no C22 H22B 0.9900 . no 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 O1 Mg1 N2 95.04(6) . . yes O1 Mg1 C1 25.13(6) . . yes O1 Mg1 O1 133.19(7) . 2_555 yes O1 Mg1 N2 99.80(6) . 2_555 yes O1 Mg1 C1 118.14(7) . 2_555 yes N2 Mg1 C1 77.95(6) . . yes O1 Mg1 N2 99.80(6) 2_555 . yes N2 Mg1 N2 142.09(7) . 2_555 yes N2 Mg1 C1 124.29(6) . 2_555 yes O1 Mg1 C1 118.14(7) 2_555 . yes N2 Mg1 C1 124.29(6) 2_555 . yes C1 Mg1 C1 113.81(7) . 2_555 yes O1 Mg1 N2 95.04(6) 2_555 2_555 yes O1 Mg1 C1 25.13(6) 2_555 2_555 yes N2 Mg1 C1 77.95(6) 2_555 2_555 yes Mg1 O1 C1 117.88(9) . . yes Mg1 N2 C15 106.01(9) . . yes Mg1 N2 C16 109.84(9) . . yes Mg1 N2 C17 109.96(9) . . yes C15 N2 C16 108.74(11) . . yes C15 N2 C17 110.10(11) . . yes C16 N2 C17 112.01(11) . . yes Mg1 C1 O1 36.99(8) . . yes Mg1 C1 C2 93.82(9) . . yes Mg1 C1 C6 136.86(10) . . yes O1 C1 C2 119.08(13) . . yes O1 C1 C6 122.22(12) . . yes C2 C1 C6 118.69(13) . . no C1 C2 C3 120.47(13) . . no C1 C2 C15 119.23(12) . . no C3 C2 C15 120.29(13) . . no C2 C3 C4 122.03(13) . . no C3 C4 C5 116.69(13) . . no C3 C4 C7 120.61(12) . . no C5 C4 C7 122.62(13) . . no C4 C5 C6 123.80(14) . . no C1 C6 C5 118.21(13) . . no C1 C6 C11 120.74(12) . . no C5 C6 C11 121.04(13) . . no C4 C7 C8 108.52(12) . . no C4 C7 C9 110.55(13) . . no C4 C7 C10 112.76(12) . . no C8 C7 C9 109.19(12) . . no C8 C7 C10 107.51(13) . . no C9 C7 C10 108.21(13) . . no C6 C11 C12 109.55(12) . . no C6 C11 C13 112.39(12) . . no C6 C11 C14 109.77(12) . . no C12 C11 C13 107.87(12) . . no C12 C11 C14 110.18(12) . . no C13 C11 C14 107.05(12) . . no N2 C15 C2 114.19(12) . . yes N2 C17 C18 110.99(11) . . yes N2 C17 C22 116.10(12) . . yes C18 C17 C22 110.03(12) . . no C17 C18 C19 111.94(12) . . no C18 C19 C20 110.85(13) . . no C19 C20 C21 111.16(14) . . no C20 C21 C22 111.43(14) . . no C17 C22 C21 110.30(13) . . no C2 C3 H3A 119.00 . . no C4 C3 H3A 119.00 . . no C4 C5 H5A 118.00 . . no C6 C5 H5A 118.00 . . no C7 C8 H8A 109.00 . . no C7 C8 H8B 109.00 . . no C7 C8 H8C 109.00 . . no H8A C8 H8B 110.00 . . no H8A C8 H8C 109.00 . . no H8B C8 H8C 110.00 . . no C7 C9 H9A 109.00 . . no C7 C9 H9B 109.00 . . no C7 C9 H9C 110.00 . . no H9A C9 H9B 109.00 . . no H9A C9 H9C 109.00 . . no H9B C9 H9C 110.00 . . no C7 C10 H10A 109.00 . . no C7 C10 H10B 110.00 . . no C7 C10 H10C 109.00 . . no H10A C10 H10B 109.00 . . no H10A C10 H10C 109.00 . . no H10B C10 H10C 109.00 . . no C11 C12 H12A 109.00 . . no C11 C12 H12B 110.00 . . no C11 C12 H12C 109.00 . . no H12A C12 H12B 110.00 . . no H12A C12 H12C 109.00 . . no H12B C12 H12C 109.00 . . no C11 C13 H13A 109.00 . . no C11 C13 H13B 109.00 . . no C11 C13 H13C 109.00 . . no H13A C13 H13B 110.00 . . no H13A C13 H13C 109.00 . . no H13B C13 H13C 109.00 . . no C11 C14 H14A 110.00 . . no C11 C14 H14B 110.00 . . no C11 C14 H14C 109.00 . . no H14A C14 H14B 109.00 . . no H14A C14 H14C 110.00 . . no H14B C14 H14C 109.00 . . no N2 C15 H15A 109.00 . . no N2 C15 H15B 109.00 . . no C2 C15 H15A 109.00 . . no C2 C15 H15B 109.00 . . no H15A C15 H15B 108.00 . . no N2 C16 H16A 109.00 . . no N2 C16 H16B 109.00 . . no N2 C16 H16C 110.00 . . no H16A C16 H16B 109.00 . . no H16A C16 H16C 109.00 . . no H16B C16 H16C 110.00 . . no N2 C17 H17A 106.00 . . no C18 C17 H17A 106.00 . . no C22 C17 H17A 106.00 . . no C17 C18 H18A 109.00 . . no C17 C18 H18B 109.00 . . no C19 C18 H18A 109.00 . . no C19 C18 H18B 109.00 . . no H18A C18 H18B 108.00 . . no C18 C19 H19A 110.00 . . no C18 C19 H19B 109.00 . . no C20 C19 H19A 109.00 . . no C20 C19 H19B 109.00 . . no H19A C19 H19B 108.00 . . no C19 C20 H20A 109.00 . . no C19 C20 H20B 109.00 . . no C21 C20 H20A 109.00 . . no C21 C20 H20B 109.00 . . no H20A C20 H20B 108.00 . . no C20 C21 H21A 109.00 . . no C20 C21 H21B 109.00 . . no C22 C21 H21A 109.00 . . no C22 C21 H21B 109.00 . . no H21A C21 H21B 108.00 . . no C17 C22 H22A 110.00 . . no C17 C22 H22B 110.00 . . no C21 C22 H22A 110.00 . . no C21 C22 H22B 110.00 . . no H22A C22 H22B 108.00 . . no 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 N2 Mg1 O1 C1 47.06(11) . . . . no O1 Mg1 O1 C1 -61.43(12) 2_555 . . . no N2 Mg1 O1 C1 -167.96(10) 2_555 . . . no C1 Mg1 O1 C1 -86.45(11) 2_555 . . . no O1 Mg1 N2 C15 4.86(10) . . . . no O1 Mg1 N2 C16 -112.46(10) . . . . no O1 Mg1 N2 C17 123.84(9) . . . . no C1 Mg1 N2 C15 23.39(9) . . . . no C1 Mg1 N2 C16 -93.93(10) . . . . no C1 Mg1 N2 C17 142.37(9) . . . . no O1 Mg1 N2 C15 140.29(9) 2_555 . . . no O1 Mg1 N2 C16 22.97(10) 2_555 . . . no O1 Mg1 N2 C17 -100.73(9) 2_555 . . . no N2 Mg1 N2 C15 -108.19(10) 2_555 . . . no N2 Mg1 N2 C16 134.50(9) 2_555 . . . no N2 Mg1 N2 C17 10.80(12) 2_555 . . . no C1 Mg1 N2 C15 134.13(9) 2_555 . . . no C1 Mg1 N2 C16 16.82(11) 2_555 . . . no C1 Mg1 N2 C17 -106.88(10) 2_555 . . . no O1 Mg1 C1 C2 136.12(14) . . . . no O1 Mg1 C1 C6 -83.06(16) . . . . no N2 Mg1 C1 O1 -131.78(11) . . . . no N2 Mg1 C1 C2 4.34(9) . . . . no N2 Mg1 C1 C6 145.15(14) . . . . no O1 Mg1 C1 O1 133.44(10) 2_555 . . . no O1 Mg1 C1 C2 -90.44(10) 2_555 . . . no O1 Mg1 C1 C6 50.38(15) 2_555 . . . no N2 Mg1 C1 O1 14.41(12) 2_555 . . . no N2 Mg1 C1 C2 150.54(9) 2_555 . . . no N2 Mg1 C1 C6 -68.65(15) 2_555 . . . no C1 Mg1 C1 O1 105.84(10) 2_555 . . . no C1 Mg1 C1 C2 -118.04(9) 2_555 . . . no C1 Mg1 C1 C6 22.77(15) 2_555 . . . no Mg1 O1 C1 C2 -52.31(15) . . . . no Mg1 O1 C1 C6 126.65(12) . . . . no Mg1 N2 C15 C2 -52.94(12) . . . . no C16 N2 C15 C2 65.11(14) . . . . no C17 N2 C15 C2 -171.84(11) . . . . no Mg1 N2 C17 C18 59.61(12) . . . . no Mg1 N2 C17 C22 -173.77(11) . . . . no C15 N2 C17 C18 176.06(11) . . . . no C15 N2 C17 C22 -57.32(15) . . . . no C16 N2 C17 C18 -62.81(14) . . . . no C16 N2 C17 C22 63.80(15) . . . . no Mg1 C1 C2 C3 147.22(12) . . . . no Mg1 C1 C2 C15 -34.44(13) . . . . no O1 C1 C2 C3 175.72(13) . . . . no O1 C1 C2 C15 -5.94(19) . . . . no C6 C1 C2 C3 -3.3(2) . . . . no C6 C1 C2 C15 175.07(13) . . . . no Mg1 C1 C6 C5 -130.87(13) . . . . no Mg1 C1 C6 C11 47.72(19) . . . . no O1 C1 C6 C5 -175.77(13) . . . . no O1 C1 C6 C11 2.8(2) . . . . no C2 C1 C6 C5 3.19(19) . . . . no C2 C1 C6 C11 -178.22(13) . . . . no C1 C2 C3 C4 0.7(2) . . . . no C15 C2 C3 C4 -177.59(13) . . . . no C1 C2 C15 N2 66.47(16) . . . . no C3 C2 C15 N2 -115.19(14) . . . . no C2 C3 C4 C5 1.8(2) . . . . no C2 C3 C4 C7 -175.16(13) . . . . no C3 C4 C5 C6 -1.8(2) . . . . no C7 C4 C5 C6 175.05(13) . . . . no C3 C4 C7 C8 63.17(17) . . . . no C3 C4 C7 C9 -56.56(17) . . . . no C3 C4 C7 C10 -177.85(13) . . . . no C5 C4 C7 C8 -113.60(15) . . . . no C5 C4 C7 C9 126.67(15) . . . . no C5 C4 C7 C10 5.39(19) . . . . no C4 C5 C6 C1 -0.7(2) . . . . no C4 C5 C6 C11 -179.25(13) . . . . no C1 C6 C11 C12 57.79(17) . . . . no C1 C6 C11 C13 177.69(13) . . . . no C1 C6 C11 C14 -63.30(16) . . . . no C5 C6 C11 C12 -123.66(14) . . . . no C5 C6 C11 C13 -3.76(18) . . . . no C5 C6 C11 C14 115.24(14) . . . . no N2 C17 C18 C19 -173.24(12) . . . . no C22 C17 C18 C19 56.87(16) . . . . no N2 C17 C22 C21 176.03(13) . . . . no C18 C17 C22 C21 -56.88(16) . . . . no C17 C18 C19 C20 -55.74(17) . . . . no C18 C19 C20 C21 54.60(17) . . . . no C19 C20 C21 C22 -55.88(18) . . . . no C20 C21 C22 C17 56.99(18) . . . . no 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 C12 H12B O1 0.9800 2.3200 3.006(2) 126.00 . yes C14 H14B O1 0.9800 2.4000 3.060(2) 125.00 . yes _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.316 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.044