# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Li, Yahong' _publ_contact_author_email liyahong@suda.edu.cn _publ_author_name 'Yahong Li' data_t2 _database_code_depnum_ccdc_archive 'CCDC 794139' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H24 Mg N6' _chemical_formula_weight 420.80 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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 28.215(6) _cell_length_b 16.504(3) _cell_length_c 14.405(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.59(3) _cell_angle_gamma 90.00 _cell_volume 6633(2) _cell_formula_units_Z 12 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.264 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2664 _exptl_absorpt_coefficient_mu 0.104 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.9597 _exptl_absorpt_correction_T_max 0.9846 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16422 _diffrn_reflns_av_R_equivalents 0.0778 _diffrn_reflns_av_sigmaI/netI 0.1708 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 25.02 _reflns_number_total 5828 _reflns_number_gt 4143 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0256P)^2^+11.0082P] 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 5828 _refine_ls_number_parameters 421 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1359 _refine_ls_R_factor_gt 0.0927 _refine_ls_wR_factor_ref 0.1537 _refine_ls_wR_factor_gt 0.1372 _refine_ls_goodness_of_fit_ref 1.181 _refine_ls_restrained_S_all 1.181 _refine_ls_shift/su_max 0.000 _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 Mg2 Mg 0.5000 0.15116(11) 0.2500 0.0306(4) Uani 1 2 d S . . N9 N 0.47961(10) 0.25143(19) 0.1403(2) 0.0328(8) Uani 1 1 d . . . Mg1 Mg 0.18114(4) -0.13847(8) -0.27316(9) 0.0354(3) Uani 1 1 d . . . N7 N 0.45773(11) 0.0621(2) 0.1659(2) 0.0346(8) Uani 1 1 d . . . N6 N 0.12892(11) -0.0439(2) -0.3092(2) 0.0393(8) Uani 1 1 d . . . N8 N 0.43169(10) 0.15674(19) 0.3044(2) 0.0306(8) Uani 1 1 d . . . N2 N 0.16665(12) -0.1868(2) -0.1397(2) 0.0420(9) Uani 1 1 d . . . N5 N 0.19838(11) -0.0965(2) -0.4063(2) 0.0371(8) Uani 1 1 d . . . N1 N 0.12885(11) -0.2395(2) -0.3333(2) 0.0357(8) Uani 1 1 d . . . N4 N 0.24011(11) -0.2333(2) -0.2889(2) 0.0410(9) Uani 1 1 d . . . C9 C 0.40146(13) 0.1042(2) 0.2662(3) 0.0354(10) Uani 1 1 d . . . H9 H 0.3721 0.0983 0.2874 0.042 Uiso 1 1 calc R . . C10 C 0.08612(14) -0.2337(3) -0.1981(3) 0.0475(12) Uani 1 1 d . . . H10A H 0.0583 -0.2589 -0.1780 0.057 Uiso 1 1 calc R . . H10B H 0.0785 -0.1771 -0.2109 0.057 Uiso 1 1 calc R . . C11 C 0.49688(13) 0.2581(2) 0.0577(2) 0.0332(9) Uani 1 1 d . . . C12 C 0.42959(15) 0.3665(3) 0.0951(3) 0.0469(11) Uani 1 1 d . . . H12 H 0.4064 0.4025 0.1095 0.056 Uiso 1 1 calc R . . C13 C 0.42074(13) 0.2002(3) 0.3869(3) 0.0367(10) Uani 1 1 d . . . H13A H 0.3941 0.1745 0.4108 0.044 Uiso 1 1 calc R . . H13B H 0.4119 0.2558 0.3704 0.044 Uiso 1 1 calc R . . N3 N 0.23647(11) -0.0810(2) -0.1742(2) 0.0414(9) Uani 1 1 d . . . C15 C 0.48147(14) 0.3178(3) -0.0061(3) 0.0426(11) Uani 1 1 d . . . H15 H 0.4941 0.3208 -0.0620 0.051 Uiso 1 1 calc R . . C16 C 0.53458(13) 0.1984(3) 0.0388(2) 0.0377(10) Uani 1 1 d . . . H16A H 0.5438 0.2102 -0.0220 0.045 Uiso 1 1 calc R . . H16B H 0.5210 0.1443 0.0361 0.045 Uiso 1 1 calc R . . C17 C 0.46004(14) 0.0037(3) 0.1020(3) 0.0399(10) Uani 1 1 d . . . H17 H 0.4867 -0.0061 0.0728 0.048 Uiso 1 1 calc R . . C18 C 0.07183(15) -0.3438(3) -0.3192(3) 0.0479(12) Uani 1 1 d . . . H18 H 0.0499 -0.3672 -0.2851 0.057 Uiso 1 1 calc R . . C19 C 0.13595(14) -0.0056(3) -0.3907(3) 0.0407(10) Uani 1 1 d . . . C20 C 0.41273(13) 0.0548(2) 0.1914(3) 0.0333(9) Uani 1 1 d . . . C21 C 0.38736(14) -0.0074(3) 0.1425(3) 0.0431(11) Uani 1 1 d . . . H21 H 0.3563 -0.0239 0.1473 0.052 Uiso 1 1 calc R . . C22 C 0.19944(15) -0.1668(3) -0.0711(3) 0.0465(11) Uani 1 1 d . . . H22 H 0.1981 -0.1871 -0.0113 0.056 Uiso 1 1 calc R . . C23 C 0.08963(15) -0.0083(3) -0.2841(3) 0.0480(11) Uani 1 1 d . . . H23 H 0.0764 -0.0223 -0.2309 0.058 Uiso 1 1 calc R . . C24 C 0.44646(13) 0.3059(3) 0.1562(3) 0.0386(10) Uani 1 1 d . . . H24 H 0.4341 0.3024 0.2125 0.046 Uiso 1 1 calc R . . C25 C 0.12781(16) -0.2390(3) -0.1187(3) 0.0540(13) Uani 1 1 d . . . H25A H 0.1176 -0.2219 -0.0604 0.065 Uiso 1 1 calc R . . H25B H 0.1389 -0.2945 -0.1113 0.065 Uiso 1 1 calc R . . C26 C 0.11263(15) -0.3426(3) -0.4509(3) 0.0479(12) Uani 1 1 d . . . H26 H 0.1182 -0.3637 -0.5082 0.058 Uiso 1 1 calc R . . C27 C 0.27946(14) -0.2190(3) -0.3288(3) 0.0419(11) Uani 1 1 d . . . C28 C 0.09560(13) -0.2737(3) -0.2875(3) 0.0368(10) Uani 1 1 d . . . C29 C 0.17370(14) -0.0345(3) -0.4380(3) 0.0415(11) Uani 1 1 d . . . H29 H 0.1804 -0.0084 -0.4918 0.050 Uiso 1 1 calc R . . C30 C 0.23732(15) -0.1143(3) -0.0857(3) 0.0406(10) Uani 1 1 d . . . C31 C 0.13615(14) -0.2749(3) -0.4144(3) 0.0421(11) Uani 1 1 d . . . H31 H 0.1586 -0.2516 -0.4475 0.051 Uiso 1 1 calc R . . C32 C 0.28149(14) -0.1432(3) -0.3860(3) 0.0489(12) Uani 1 1 d . . . H32A H 0.3085 -0.1474 -0.4202 0.059 Uiso 1 1 calc R . . H32B H 0.2876 -0.0976 -0.3433 0.059 Uiso 1 1 calc R . . C33 C 0.23697(14) -0.1249(3) -0.4555(3) 0.0483(12) Uani 1 1 d . . . H33A H 0.2442 -0.0838 -0.4994 0.058 Uiso 1 1 calc R . . H33B H 0.2268 -0.1735 -0.4909 0.058 Uiso 1 1 calc R . . C34 C 0.41753(15) -0.0405(3) 0.0846(3) 0.0465(11) Uani 1 1 d . . . H34 H 0.4108 -0.0834 0.0428 0.056 Uiso 1 1 calc R . . C35 C 0.23963(16) -0.3022(3) -0.2382(3) 0.0489(12) Uani 1 1 d . . . H35 H 0.2122 -0.3138 -0.2120 0.059 Uiso 1 1 calc R . . C36 C 0.27742(16) -0.0881(3) -0.0257(3) 0.0544(13) Uani 1 1 d . . . H36 H 0.2859 -0.1023 0.0371 0.065 Uiso 1 1 calc R . . C37 C 0.27679(17) -0.3561(3) -0.2230(3) 0.0580(13) Uani 1 1 d . . . H37 H 0.2749 -0.4020 -0.1863 0.070 Uiso 1 1 calc R . . C38 C 0.44772(15) 0.3727(3) 0.0117(3) 0.0500(12) Uani 1 1 d . . . H38 H 0.4373 0.4133 -0.0313 0.060 Uiso 1 1 calc R . . C39 C 0.30242(15) -0.0371(3) -0.0766(3) 0.0541(13) Uani 1 1 d . . . H39 H 0.3310 -0.0103 -0.0555 0.065 Uiso 1 1 calc R . . C40 C 0.27583(14) -0.0339(3) -0.1666(3) 0.0476(11) Uani 1 1 d . . . H40 H 0.2844 -0.0030 -0.2155 0.057 Uiso 1 1 calc R . . C41 C 0.31805(15) -0.2715(3) -0.3165(3) 0.0559(13) Uani 1 1 d . . . H41 H 0.3450 -0.2600 -0.3443 0.067 Uiso 1 1 calc R . . C42 C 0.07140(16) 0.0517(3) -0.3471(4) 0.0581(13) Uani 1 1 d . . . H42 H 0.0445 0.0837 -0.3446 0.070 Uiso 1 1 calc R . . C43 C 0.08071(15) -0.3788(3) -0.4012(3) 0.0538(13) Uani 1 1 d . . . H43 H 0.0653 -0.4264 -0.4227 0.065 Uiso 1 1 calc R . . C44 C 0.10173(16) 0.0539(3) -0.4146(3) 0.0543(12) Uani 1 1 d . . . H44 H 0.0995 0.0885 -0.4660 0.065 Uiso 1 1 calc R . . C45 C 0.31707(18) -0.3406(3) -0.2635(3) 0.0662(15) Uani 1 1 d . . . H45 H 0.3430 -0.3760 -0.2552 0.079 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 Mg2 0.0267(9) 0.0360(12) 0.0297(9) 0.000 0.0060(8) 0.000 N9 0.0308(17) 0.037(2) 0.0309(17) 0.0014(15) 0.0056(14) 0.0031(16) Mg1 0.0340(7) 0.0362(9) 0.0360(7) 0.0010(6) 0.0050(6) -0.0010(6) N7 0.0354(18) 0.038(2) 0.0304(17) -0.0028(15) 0.0062(14) 0.0057(16) N6 0.0353(19) 0.038(2) 0.043(2) -0.0036(17) 0.0011(16) 0.0009(17) N8 0.0281(16) 0.036(2) 0.0284(16) -0.0024(15) 0.0060(14) -0.0008(15) N2 0.043(2) 0.047(2) 0.0360(19) -0.0029(17) 0.0066(16) -0.0096(18) N5 0.0356(18) 0.037(2) 0.0397(19) 0.0034(16) 0.0074(15) -0.0004(17) N1 0.0343(18) 0.034(2) 0.0388(19) -0.0020(16) 0.0068(15) 0.0000(16) N4 0.0336(18) 0.040(2) 0.048(2) -0.0030(17) 0.0028(16) 0.0038(17) C9 0.031(2) 0.041(3) 0.036(2) 0.0012(19) 0.0085(18) 0.000(2) C10 0.041(2) 0.057(3) 0.048(3) -0.007(2) 0.018(2) -0.013(2) C11 0.033(2) 0.036(3) 0.031(2) -0.0026(18) 0.0034(17) 0.0006(19) C12 0.043(2) 0.043(3) 0.054(3) -0.001(2) 0.008(2) 0.011(2) C13 0.030(2) 0.043(3) 0.038(2) -0.0070(19) 0.0115(18) -0.0009(19) N3 0.039(2) 0.040(2) 0.043(2) -0.0004(17) -0.0015(16) -0.0031(17) C15 0.043(2) 0.050(3) 0.034(2) 0.009(2) 0.0034(19) 0.000(2) C16 0.043(2) 0.043(3) 0.029(2) 0.0047(18) 0.0092(18) 0.003(2) C17 0.042(2) 0.043(3) 0.035(2) 0.000(2) 0.0065(19) 0.009(2) C18 0.043(2) 0.055(3) 0.046(3) -0.001(2) 0.008(2) -0.012(2) C19 0.040(2) 0.031(3) 0.048(3) -0.004(2) -0.004(2) -0.009(2) C20 0.033(2) 0.032(3) 0.033(2) 0.0013(18) 0.0006(17) 0.0011(19) C21 0.036(2) 0.041(3) 0.052(3) -0.008(2) 0.003(2) -0.010(2) C22 0.057(3) 0.045(3) 0.037(2) -0.001(2) 0.007(2) 0.001(2) C23 0.041(2) 0.041(3) 0.061(3) -0.015(2) 0.003(2) 0.000(2) C24 0.034(2) 0.044(3) 0.038(2) -0.002(2) 0.0028(18) 0.003(2) C25 0.061(3) 0.062(4) 0.040(2) -0.001(2) 0.011(2) -0.021(3) C26 0.043(2) 0.059(3) 0.041(2) -0.014(2) 0.005(2) -0.005(2) C27 0.034(2) 0.049(3) 0.042(2) -0.009(2) 0.0033(19) 0.002(2) C28 0.034(2) 0.039(3) 0.037(2) 0.0004(19) 0.0056(19) -0.003(2) C29 0.043(2) 0.038(3) 0.041(2) 0.003(2) -0.004(2) -0.015(2) C30 0.045(2) 0.036(3) 0.039(2) -0.006(2) 0.002(2) -0.001(2) C31 0.038(2) 0.051(3) 0.038(2) 0.001(2) 0.0084(19) 0.000(2) C32 0.034(2) 0.058(3) 0.058(3) -0.003(2) 0.015(2) -0.004(2) C33 0.052(3) 0.050(3) 0.046(3) 0.003(2) 0.017(2) -0.004(2) C34 0.050(3) 0.041(3) 0.047(3) -0.010(2) 0.000(2) 0.004(2) C35 0.049(3) 0.042(3) 0.053(3) 0.006(2) 0.002(2) 0.002(2) C36 0.049(3) 0.067(4) 0.045(3) -0.006(2) -0.002(2) -0.005(3) C37 0.057(3) 0.053(3) 0.060(3) 0.006(2) -0.005(2) 0.016(3) C38 0.051(3) 0.041(3) 0.055(3) 0.012(2) -0.001(2) 0.010(2) C39 0.037(2) 0.058(4) 0.065(3) -0.017(3) -0.001(2) -0.007(2) C40 0.041(2) 0.043(3) 0.058(3) -0.005(2) 0.006(2) -0.002(2) C41 0.039(3) 0.074(4) 0.054(3) -0.008(3) 0.004(2) 0.009(3) C42 0.044(3) 0.046(3) 0.081(4) -0.018(3) -0.004(3) 0.011(2) C43 0.045(3) 0.058(3) 0.058(3) -0.014(2) 0.004(2) -0.017(2) C44 0.057(3) 0.032(3) 0.067(3) 0.002(2) -0.013(3) 0.003(2) C45 0.055(3) 0.071(4) 0.069(3) 0.001(3) -0.003(3) 0.028(3) _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 Mg2 N7 2.150(3) . ? Mg2 N7 2.150(3) 2_655 ? Mg2 N8 2.188(3) . ? Mg2 N8 2.188(3) 2_655 ? Mg2 N9 2.301(3) 2_655 ? Mg2 N9 2.301(3) . ? N9 C24 1.342(5) . ? N9 C11 1.355(4) . ? Mg1 N6 2.156(4) . ? Mg1 N5 2.162(3) . ? Mg1 N3 2.169(4) . ? Mg1 N2 2.176(3) . ? Mg1 N1 2.307(4) . ? Mg1 N4 2.320(4) . ? N7 C17 1.341(5) . ? N7 C20 1.379(4) . ? N6 C23 1.352(5) . ? N6 C19 1.373(5) . ? N8 C9 1.281(5) . ? N8 C13 1.459(4) . ? N2 C22 1.292(5) . ? N2 C25 1.460(5) . ? N5 C29 1.282(5) . ? N5 C33 1.462(5) . ? N1 C28 1.349(4) . ? N1 C31 1.350(5) . ? N4 C27 1.345(5) . ? N4 C35 1.354(5) . ? C9 C20 1.424(5) . ? C9 H9 0.9300 . ? C10 C28 1.505(5) . ? C10 C25 1.516(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C15 1.373(5) . ? C11 C16 1.504(5) . ? C12 C24 1.370(6) . ? C12 C38 1.377(5) . ? C12 H12 0.9300 . ? C13 C16 1.527(5) 2_655 ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? N3 C40 1.346(5) . ? N3 C30 1.385(5) . ? C15 C38 1.367(6) . ? C15 H15 0.9300 . ? C16 C13 1.527(5) 2_655 ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C34 1.394(6) . ? C17 H17 0.9300 . ? C18 C43 1.370(6) . ? C18 C28 1.381(6) . ? C18 H18 0.9300 . ? C19 C44 1.384(6) . ? C19 C29 1.430(5) . ? C20 C21 1.384(5) . ? C21 C34 1.389(5) . ? C21 H21 0.9300 . ? C22 C30 1.416(6) . ? C22 H22 0.9300 . ? C23 C42 1.389(6) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 C31 1.364(6) . ? C26 C43 1.369(5) . ? C26 H26 0.9300 . ? C27 C41 1.382(6) . ? C27 C32 1.504(6) . ? C29 H29 0.9300 . ? C30 C36 1.387(6) . ? C31 H31 0.9300 . ? C32 C33 1.515(6) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 H34 0.9300 . ? C35 C37 1.367(6) . ? C35 H35 0.9300 . ? C36 C39 1.378(6) . ? C36 H36 0.9300 . ? C37 C45 1.377(6) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C40 1.399(6) . ? C39 H39 0.9300 . ? C40 H40 0.9300 . ? C41 C45 1.375(7) . ? C41 H41 0.9300 . ? C42 C44 1.389(6) . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? 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 N7 Mg2 N7 93.69(18) . 2_655 ? N7 Mg2 N8 77.67(11) . . ? N7 Mg2 N8 105.72(12) 2_655 . ? N7 Mg2 N8 105.72(12) . 2_655 ? N7 Mg2 N8 77.67(11) 2_655 2_655 ? N8 Mg2 N8 175.18(19) . 2_655 ? N7 Mg2 N9 160.01(10) . 2_655 ? N7 Mg2 N9 92.52(12) 2_655 2_655 ? N8 Mg2 N9 82.36(11) . 2_655 ? N8 Mg2 N9 94.16(11) 2_655 2_655 ? N7 Mg2 N9 92.52(12) . . ? N7 Mg2 N9 160.01(10) 2_655 . ? N8 Mg2 N9 94.16(11) . . ? N8 Mg2 N9 82.36(11) 2_655 . ? N9 Mg2 N9 88.04(17) 2_655 . ? C24 N9 C11 116.6(3) . . ? C24 N9 Mg2 118.3(2) . . ? C11 N9 Mg2 125.1(3) . . ? N6 Mg1 N5 77.90(13) . . ? N6 Mg1 N3 103.93(14) . . ? N5 Mg1 N3 101.98(13) . . ? N6 Mg1 N2 105.47(13) . . ? N5 Mg1 N2 176.56(15) . . ? N3 Mg1 N2 77.97(13) . . ? N6 Mg1 N1 93.27(13) . . ? N5 Mg1 N1 96.59(13) . . ? N3 Mg1 N1 156.89(14) . . ? N2 Mg1 N1 82.67(13) . . ? N6 Mg1 N4 159.88(13) . . ? N5 Mg1 N4 82.49(13) . . ? N3 Mg1 N4 84.44(13) . . ? N2 Mg1 N4 94.09(13) . . ? N1 Mg1 N4 84.47(12) . . ? C17 N7 C20 105.2(3) . . ? C17 N7 Mg2 143.0(3) . . ? C20 N7 Mg2 111.4(2) . . ? C23 N6 C19 104.9(4) . . ? C23 N6 Mg1 144.0(3) . . ? C19 N6 Mg1 111.0(3) . . ? C9 N8 C13 118.3(3) . . ? C9 N8 Mg2 112.5(2) . . ? C13 N8 Mg2 128.1(2) . . ? C22 N2 C25 117.8(3) . . ? C22 N2 Mg1 112.0(3) . . ? C25 N2 Mg1 130.2(3) . . ? C29 N5 C33 119.2(3) . . ? C29 N5 Mg1 112.9(3) . . ? C33 N5 Mg1 127.6(3) . . ? C28 N1 C31 116.7(3) . . ? C28 N1 Mg1 124.9(3) . . ? C31 N1 Mg1 117.8(3) . . ? C27 N4 C35 116.9(4) . . ? C27 N4 Mg1 125.0(3) . . ? C35 N4 Mg1 116.7(3) . . ? N8 C9 C20 120.2(3) . . ? N8 C9 H9 119.9 . . ? C20 C9 H9 119.9 . . ? C28 C10 C25 113.8(4) . . ? C28 C10 H10A 108.8 . . ? C25 C10 H10A 108.8 . . ? C28 C10 H10B 108.8 . . ? C25 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? N9 C11 C15 121.8(4) . . ? N9 C11 C16 117.6(3) . . ? C15 C11 C16 120.7(3) . . ? C24 C12 C38 118.5(4) . . ? C24 C12 H12 120.8 . . ? C38 C12 H12 120.8 . . ? N8 C13 C16 107.9(3) . 2_655 ? N8 C13 H13A 110.1 . . ? C16 C13 H13A 110.1 2_655 . ? N8 C13 H13B 110.1 . . ? C16 C13 H13B 110.1 2_655 . ? H13A C13 H13B 108.4 . . ? C40 N3 C30 104.7(3) . . ? C40 N3 Mg1 144.1(3) . . ? C30 N3 Mg1 110.0(3) . . ? C38 C15 C11 120.6(4) . . ? C38 C15 H15 119.7 . . ? C11 C15 H15 119.7 . . ? C11 C16 C13 113.1(3) . 2_655 ? C11 C16 H16A 109.0 . . ? C13 C16 H16A 109.0 2_655 . ? C11 C16 H16B 109.0 . . ? C13 C16 H16B 109.0 2_655 . ? H16A C16 H16B 107.8 . . ? N7 C17 C34 111.8(4) . . ? N7 C17 H17 124.1 . . ? C34 C17 H17 124.1 . . ? C43 C18 C28 119.7(4) . . ? C43 C18 H18 120.1 . . ? C28 C18 H18 120.1 . . ? N6 C19 C44 110.8(4) . . ? N6 C19 C29 117.8(4) . . ? C44 C19 C29 131.3(4) . . ? N7 C20 C21 110.8(3) . . ? N7 C20 C9 118.1(3) . . ? C21 C20 C9 130.8(4) . . ? C20 C21 C34 106.3(4) . . ? C20 C21 H21 126.8 . . ? C34 C21 H21 126.8 . . ? N2 C22 C30 120.8(4) . . ? N2 C22 H22 119.6 . . ? C30 C22 H22 119.6 . . ? N6 C23 C42 111.9(4) . . ? N6 C23 H23 124.0 . . ? C42 C23 H23 124.0 . . ? N9 C24 C12 124.2(4) . . ? N9 C24 H24 117.9 . . ? C12 C24 H24 117.9 . . ? N2 C25 C10 109.4(3) . . ? N2 C25 H25A 109.8 . . ? C10 C25 H25A 109.8 . . ? N2 C25 H25B 109.8 . . ? C10 C25 H25B 109.8 . . ? H25A C25 H25B 108.2 . . ? C31 C26 C43 118.4(4) . . ? C31 C26 H26 120.8 . . ? C43 C26 H26 120.8 . . ? N4 C27 C41 121.3(4) . . ? N4 C27 C32 118.8(4) . . ? C41 C27 C32 119.9(4) . . ? N1 C28 C18 121.9(4) . . ? N1 C28 C10 117.4(4) . . ? C18 C28 C10 120.7(3) . . ? N5 C29 C19 120.1(4) . . ? N5 C29 H29 120.0 . . ? C19 C29 H29 120.0 . . ? N3 C30 C36 110.5(4) . . ? N3 C30 C22 118.1(4) . . ? C36 C30 C22 131.4(4) . . ? N1 C31 C26 124.0(4) . . ? N1 C31 H31 118.0 . . ? C26 C31 H31 118.0 . . ? C27 C32 C33 115.6(4) . . ? C27 C32 H32A 108.4 . . ? C33 C32 H32A 108.4 . . ? C27 C32 H32B 108.4 . . ? C33 C32 H32B 108.4 . . ? H32A C32 H32B 107.5 . . ? N5 C33 C32 110.3(3) . . ? N5 C33 H33A 109.6 . . ? C32 C33 H33A 109.6 . . ? N5 C33 H33B 109.6 . . ? C32 C33 H33B 109.6 . . ? H33A C33 H33B 108.1 . . ? C21 C34 C17 105.9(4) . . ? C21 C34 H34 127.0 . . ? C17 C34 H34 127.0 . . ? N4 C35 C37 124.3(4) . . ? N4 C35 H35 117.9 . . ? C37 C35 H35 117.9 . . ? C39 C36 C30 107.1(4) . . ? C39 C36 H36 126.5 . . ? C30 C36 H36 126.5 . . ? C35 C37 C45 118.3(5) . . ? C35 C37 H37 120.9 . . ? C45 C37 H37 120.9 . . ? C15 C38 C12 118.3(4) . . ? C15 C38 H38 120.9 . . ? C12 C38 H38 120.9 . . ? C36 C39 C40 105.6(4) . . ? C36 C39 H39 127.2 . . ? C40 C39 H39 127.2 . . ? N3 C40 C39 112.1(4) . . ? N3 C40 H40 124.0 . . ? C39 C40 H40 124.0 . . ? C45 C41 C27 120.7(4) . . ? C45 C41 H41 119.6 . . ? C27 C41 H41 119.6 . . ? C44 C42 C23 105.6(4) . . ? C44 C42 H42 127.2 . . ? C23 C42 H42 127.2 . . ? C26 C43 C18 119.1(4) . . ? C26 C43 H43 120.4 . . ? C18 C43 H43 120.4 . . ? C19 C44 C42 106.7(4) . . ? C19 C44 H44 126.7 . . ? C42 C44 H44 126.7 . . ? C41 C45 C37 118.4(4) . . ? C41 C45 H45 120.8 . . ? C37 C45 H45 120.8 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.284 _refine_diff_density_min -0.254 _refine_diff_density_rms 0.049 # Attachment '- 3.cif' data_t3 _database_code_depnum_ccdc_archive 'CCDC 805638' #TrackingRef '- 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H34 Mg N4 O2' _chemical_formula_sum 'C30 H34 Mg N4 O2' _chemical_formula_weight 506.92 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_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.986(2) _cell_length_b 14.269(3) _cell_length_c 19.278(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.42(3) _cell_angle_gamma 90.00 _cell_volume 2744.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.227 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9777 _exptl_absorpt_correction_T_max 0.9816 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 14835 _diffrn_reflns_av_R_equivalents 0.0681 _diffrn_reflns_av_sigmaI/netI 0.0878 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.47 _reflns_number_total 6228 _reflns_number_gt 3976 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0810P)^2^+1.1971P] 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 6228 _refine_ls_number_parameters 334 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1504 _refine_ls_R_factor_gt 0.0980 _refine_ls_wR_factor_ref 0.2289 _refine_ls_wR_factor_gt 0.2011 _refine_ls_goodness_of_fit_ref 1.157 _refine_ls_restrained_S_all 1.173 _refine_ls_shift/su_max 0.002 _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 0.98740(11) 0.75544(7) 0.11890(6) 0.0425(3) Uani 1 1 d . . . N2 N 1.0473(3) 0.7026(2) 0.22635(14) 0.0442(7) Uani 1 1 d . . . N4 N 0.9232(3) 0.81152(19) 0.01316(14) 0.0442(7) Uani 1 1 d . . . O2 O 1.1603(3) 0.84405(18) 0.11772(13) 0.0556(7) Uani 1 1 d . . . N1 N 1.1166(3) 0.6408(2) 0.09541(15) 0.0476(7) Uani 1 1 d . . . O1 O 0.8143(2) 0.66923(16) 0.11613(14) 0.0528(6) Uani 1 1 d . . . N3 N 0.8711(3) 0.8736(2) 0.14601(15) 0.0487(7) Uani 1 1 d . . . C5 C 1.1402(3) 0.6394(2) 0.22074(18) 0.0451(8) Uani 1 1 d . . . H5 H 1.1837 0.6162 0.2607 0.054 Uiso 1 1 calc R . . C12 C 0.8161(4) 0.9168(2) 0.08742(19) 0.0470(8) Uani 1 1 d . . . C6 C 1.0160(3) 0.7303(2) 0.29489(17) 0.0435(8) Uani 1 1 d . . . C1 C 1.1765(3) 0.6053(2) 0.15535(18) 0.0446(8) Uani 1 1 d . . . C17 C 0.9506(3) 0.7854(3) -0.05606(18) 0.0454(8) Uani 1 1 d . . . C16 C 0.8478(3) 0.8847(2) 0.02149(19) 0.0492(9) Uani 1 1 d . . . H16 H 0.8140 0.9167 -0.0175 0.059 Uiso 1 1 calc R . . C2 C 1.2682(4) 0.5354(3) 0.1402(2) 0.0540(9) Uani 1 1 d . . . H2 H 1.3207 0.5008 0.1718 0.065 Uiso 1 1 calc R . . C15 C 0.8173(4) 0.9167(2) 0.1998(2) 0.0552(10) Uani 1 1 d . . . H15 H 0.8367 0.9013 0.2460 0.066 Uiso 1 1 calc R . . C11 C 0.8830(3) 0.7351(2) 0.31283(19) 0.0469(8) Uani 1 1 d . . . H11 H 0.8154 0.7213 0.2798 0.056 Uiso 1 1 calc R . . C18 C 0.9428(3) 0.6913(3) -0.07444(19) 0.0486(9) Uani 1 1 d . . . H18 H 0.9215 0.6467 -0.0415 0.058 Uiso 1 1 calc R . . C4 C 1.1727(4) 0.5936(3) 0.04397(19) 0.0510(9) Uani 1 1 d . . . H4 H 1.1520 0.6036 -0.0029 0.061 Uiso 1 1 calc R . . C9 C 0.9491(4) 0.7820(3) 0.4278(2) 0.0586(10) Uani 1 1 d . . . H9 H 0.9268 0.7995 0.4723 0.070 Uiso 1 1 calc R . . C8 C 1.0824(4) 0.7782(3) 0.4108(2) 0.0627(11) Uani 1 1 d . . . H8 H 1.1496 0.7926 0.4440 0.075 Uiso 1 1 calc R . . C7 C 1.1154(4) 0.7530(3) 0.34462(19) 0.0535(9) Uani 1 1 d . . . H7 H 1.2050 0.7512 0.3332 0.064 Uiso 1 1 calc R . . C10 C 0.8498(4) 0.7601(3) 0.3791(2) 0.0529(9) Uani 1 1 d . . . H10 H 0.7604 0.7621 0.3907 0.063 Uiso 1 1 calc R . . C20 C 0.9993(4) 0.7296(4) -0.1907(2) 0.0654(12) Uani 1 1 d . . . H20 H 1.0151 0.7111 -0.2359 0.078 Uiso 1 1 calc R . . C14 C 0.7292(4) 0.9873(3) 0.1784(2) 0.0614(11) Uani 1 1 d . . . H14 H 0.6807 1.0263 0.2068 0.074 Uiso 1 1 calc R . . C19 C 0.9667(4) 0.6636(3) -0.1418(2) 0.0606(11) Uani 1 1 d . . . H19 H 0.9608 0.6006 -0.1540 0.073 Uiso 1 1 calc R . . C3 C 1.2655(4) 0.5279(3) 0.0691(2) 0.0561(10) Uani 1 1 d . . . H3 H 1.3157 0.4871 0.0430 0.067 Uiso 1 1 calc R . . C22 C 0.9848(4) 0.8512(3) -0.1056(2) 0.0548(9) Uani 1 1 d . . . H22 H 0.9921 0.9143 -0.0939 0.066 Uiso 1 1 calc R . . C21 C 1.0081(4) 0.8216(4) -0.1729(2) 0.0686(12) Uani 1 1 d . . . H21 H 1.0301 0.8656 -0.2062 0.082 Uiso 1 1 calc R . . C26 C 0.6784(4) 0.7035(3) 0.1160(3) 0.0679(11) Uani 1 1 d U . . H26A H 0.6616 0.7469 0.0779 0.082 Uiso 1 1 calc R . . H26B H 0.6621 0.7355 0.1592 0.082 Uiso 1 1 calc R . . C13 C 0.7277(4) 0.9880(3) 0.1072(2) 0.0562(10) Uani 1 1 d . . . H13 H 0.6781 1.0277 0.0778 0.067 Uiso 1 1 calc R . . C30 C 1.2139(5) 0.8998(3) 0.1736(2) 0.0746(13) Uani 1 1 d . . . H30A H 1.2310 0.8615 0.2146 0.089 Uiso 1 1 calc R . . H30B H 1.1512 0.9490 0.1849 0.089 Uiso 1 1 calc R . . C23 C 0.8129(5) 0.5685(3) 0.1214(2) 0.0653(11) Uani 1 1 d . . . H23A H 0.8680 0.5479 0.1611 0.078 Uiso 1 1 calc R . . H23B H 0.8468 0.5404 0.0798 0.078 Uiso 1 1 calc R . . C29 C 1.3393(5) 0.9407(4) 0.1505(3) 0.0898(16) Uani 1 1 d . . . H29A H 1.4084 0.9382 0.1874 0.108 Uiso 1 1 calc R . . H29B H 1.3259 1.0055 0.1366 0.108 Uiso 1 1 calc R . . C27 C 1.2499(5) 0.8450(4) 0.0626(3) 0.0855(16) Uani 1 1 d . . . H27A H 1.2147 0.8840 0.0248 0.103 Uiso 1 1 calc R . . H27B H 1.2627 0.7820 0.0451 0.103 Uiso 1 1 calc R . . C24 C 0.6700(5) 0.5418(4) 0.1296(3) 0.0942(17) Uani 1 1 d . . . H24A H 0.6466 0.4878 0.1011 0.113 Uiso 1 1 calc R . . H24B H 0.6545 0.5266 0.1777 0.113 Uiso 1 1 calc R . . C28 C 1.3771(5) 0.8830(5) 0.0908(3) 0.105(2) Uani 1 1 d . . . H28A H 1.4203 0.9210 0.0565 0.127 Uiso 1 1 calc R . . H28B H 1.4375 0.8330 0.1057 0.127 Uiso 1 1 calc R . . C25 C 0.5922(5) 0.6217(4) 0.1079(4) 0.1006(15) Uani 1 1 d U . . H25A H 0.5147 0.6281 0.1362 0.121 Uiso 1 1 calc R . . H25B H 0.5613 0.6148 0.0598 0.121 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 0.0469(6) 0.0417(6) 0.0385(6) -0.0035(5) -0.0019(5) 0.0023(5) N2 0.0439(15) 0.0504(16) 0.0379(16) -0.0004(13) -0.0023(12) -0.0008(14) N4 0.0458(16) 0.0444(16) 0.0421(16) 0.0000(13) -0.0026(13) -0.0017(13) O2 0.0596(15) 0.0631(16) 0.0443(14) -0.0141(12) 0.0061(12) -0.0136(13) N1 0.0525(17) 0.0493(16) 0.0405(16) -0.0039(13) -0.0022(13) 0.0028(14) O1 0.0504(14) 0.0432(13) 0.0644(17) -0.0005(12) -0.0008(12) -0.0033(12) N3 0.0557(18) 0.0421(15) 0.0479(18) -0.0051(13) -0.0035(14) 0.0015(14) C5 0.0449(19) 0.052(2) 0.0383(19) 0.0066(15) -0.0034(15) -0.0005(17) C12 0.052(2) 0.0387(17) 0.050(2) 0.0042(16) 0.0023(17) -0.0028(16) C6 0.0453(19) 0.0465(19) 0.0388(19) 0.0034(15) 0.0019(15) -0.0013(16) C1 0.0468(19) 0.0424(18) 0.045(2) 0.0026(15) 0.0027(16) 0.0001(16) C17 0.0394(18) 0.055(2) 0.0408(19) -0.0011(16) -0.0040(15) -0.0050(16) C16 0.050(2) 0.0475(19) 0.050(2) 0.0063(17) -0.0024(17) -0.0034(17) C2 0.050(2) 0.051(2) 0.061(3) 0.0031(18) 0.0022(18) 0.0103(17) C15 0.073(3) 0.0446(19) 0.048(2) -0.0075(17) 0.0018(19) 0.0047(19) C11 0.0417(18) 0.052(2) 0.047(2) 0.0017(16) -0.0033(15) -0.0030(16) C18 0.0443(19) 0.054(2) 0.047(2) -0.0020(17) -0.0015(16) -0.0045(17) C4 0.055(2) 0.055(2) 0.042(2) -0.0097(17) 0.0003(17) 0.0017(18) C9 0.066(3) 0.070(3) 0.040(2) -0.0045(18) 0.0109(19) -0.003(2) C8 0.061(2) 0.088(3) 0.039(2) -0.009(2) -0.0009(18) -0.010(2) C7 0.0419(18) 0.074(3) 0.045(2) -0.0068(18) 0.0026(16) -0.0037(18) C10 0.0440(19) 0.066(2) 0.049(2) -0.0006(18) 0.0048(17) -0.0043(18) C20 0.051(2) 0.103(4) 0.042(2) -0.007(2) 0.0034(18) -0.009(2) C14 0.068(3) 0.046(2) 0.071(3) -0.0048(19) 0.011(2) 0.0102(19) C19 0.044(2) 0.075(3) 0.062(3) -0.017(2) -0.0035(18) -0.002(2) C3 0.050(2) 0.051(2) 0.067(3) -0.0104(19) 0.0070(19) 0.0061(18) C22 0.051(2) 0.061(2) 0.053(2) 0.0054(18) 0.0000(17) -0.0102(18) C21 0.059(2) 0.096(3) 0.051(3) 0.015(2) 0.006(2) -0.016(2) C26 0.045(2) 0.068(2) 0.091(3) -0.001(2) 0.006(2) -0.0063(18) C13 0.058(2) 0.0446(19) 0.065(3) 0.0054(18) 0.0007(19) 0.0090(18) C30 0.082(3) 0.082(3) 0.060(3) -0.020(2) 0.001(2) -0.023(3) C23 0.082(3) 0.042(2) 0.072(3) 0.0016(19) -0.002(2) -0.005(2) C29 0.078(3) 0.108(4) 0.083(4) -0.026(3) -0.002(3) -0.030(3) C27 0.082(3) 0.102(4) 0.074(3) -0.030(3) 0.029(3) -0.040(3) C24 0.087(3) 0.077(3) 0.117(4) 0.032(3) -0.018(3) -0.032(3) C28 0.057(3) 0.147(5) 0.114(5) -0.050(4) 0.013(3) -0.015(3) C25 0.068(3) 0.084(3) 0.150(4) 0.012(3) 0.008(3) -0.016(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 Mg1 O1 2.121(3) . ? Mg1 N3 2.125(3) . ? Mg1 O2 2.141(3) . ? Mg1 N1 2.144(3) . ? Mg1 N4 2.257(3) . ? Mg1 N2 2.261(3) . ? N2 C5 1.301(4) . ? N2 C6 1.426(4) . ? N4 C16 1.302(4) . ? N4 C17 1.423(4) . ? O2 C27 1.418(5) . ? O2 C30 1.426(5) . ? N1 C4 1.340(4) . ? N1 C1 1.375(4) . ? O1 C23 1.441(4) . ? O1 C26 1.443(5) . ? N3 C15 1.337(4) . ? N3 C12 1.380(4) . ? C5 C1 1.413(5) . ? C12 C16 1.399(5) . ? C12 C13 1.410(5) . ? C6 C11 1.388(5) . ? C6 C7 1.389(5) . ? C1 C2 1.393(5) . ? C17 C18 1.390(5) . ? C17 C22 1.393(5) . ? C2 C3 1.373(5) . ? C15 C14 1.388(5) . ? C11 C10 1.380(5) . ? C18 C19 1.388(5) . ? C4 C3 1.391(5) . ? C9 C10 1.373(5) . ? C9 C8 1.386(5) . ? C8 C7 1.379(5) . ? C20 C21 1.359(6) . ? C20 C19 1.381(6) . ? C14 C13 1.373(5) . ? C22 C21 1.394(6) . ? C26 C25 1.455(6) . ? C30 C29 1.468(6) . ? C23 C24 1.492(7) . ? C29 C28 1.476(7) . ? C27 C28 1.465(6) . ? C24 C25 1.432(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 O1 Mg1 N3 90.74(11) . . ? O1 Mg1 O2 177.82(12) . . ? N3 Mg1 O2 89.06(11) . . ? O1 Mg1 N1 92.82(11) . . ? N3 Mg1 N1 175.95(12) . . ? O2 Mg1 N1 87.46(11) . . ? O1 Mg1 N4 89.02(11) . . ? N3 Mg1 N4 78.67(11) . . ? O2 Mg1 N4 88.81(11) . . ? N1 Mg1 N4 103.31(11) . . ? O1 Mg1 N2 90.76(11) . . ? N3 Mg1 N2 99.53(12) . . ? O2 Mg1 N2 91.41(11) . . ? N1 Mg1 N2 78.49(11) . . ? N4 Mg1 N2 178.19(11) . . ? C5 N2 C6 117.0(3) . . ? C5 N2 Mg1 108.5(2) . . ? C6 N2 Mg1 134.1(2) . . ? C16 N4 C17 117.5(3) . . ? C16 N4 Mg1 108.5(2) . . ? C17 N4 Mg1 134.0(2) . . ? C27 O2 C30 109.5(3) . . ? C27 O2 Mg1 123.2(2) . . ? C30 O2 Mg1 126.8(2) . . ? C4 N1 C1 104.9(3) . . ? C4 N1 Mg1 144.4(3) . . ? C1 N1 Mg1 110.4(2) . . ? C23 O1 C26 109.1(3) . . ? C23 O1 Mg1 125.9(2) . . ? C26 O1 Mg1 124.7(2) . . ? C15 N3 C12 105.7(3) . . ? C15 N3 Mg1 142.9(3) . . ? C12 N3 Mg1 110.8(2) . . ? N2 C5 C1 121.6(3) . . ? N3 C12 C16 120.0(3) . . ? N3 C12 C13 109.4(3) . . ? C16 C12 C13 130.5(3) . . ? C11 C6 C7 118.7(3) . . ? C11 C6 N2 119.6(3) . . ? C7 C6 N2 121.7(3) . . ? N1 C1 C2 110.7(3) . . ? N1 C1 C5 120.2(3) . . ? C2 C1 C5 129.1(3) . . ? C18 C17 C22 119.3(3) . . ? C18 C17 N4 118.8(3) . . ? C22 C17 N4 121.9(3) . . ? N4 C16 C12 121.9(3) . . ? C3 C2 C1 106.3(3) . . ? N3 C15 C14 112.0(4) . . ? C10 C11 C6 120.9(3) . . ? C19 C18 C17 120.2(4) . . ? N1 C4 C3 111.9(3) . . ? C10 C9 C8 120.1(3) . . ? C7 C8 C9 119.9(4) . . ? C8 C7 C6 120.5(3) . . ? C9 C10 C11 119.8(3) . . ? C21 C20 C19 120.1(4) . . ? C13 C14 C15 106.4(3) . . ? C20 C19 C18 120.0(4) . . ? C2 C3 C4 106.3(3) . . ? C17 C22 C21 119.3(4) . . ? C20 C21 C22 121.1(4) . . ? O1 C26 C25 106.3(4) . . ? C14 C13 C12 106.5(3) . . ? O2 C30 C29 106.8(3) . . ? O1 C23 C24 105.9(4) . . ? C30 C29 C28 105.4(4) . . ? O2 C27 C28 106.8(4) . . ? C25 C24 C23 105.9(4) . . ? C27 C28 C29 104.5(4) . . ? C24 C25 C26 107.2(4) . . ? 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 O1 Mg1 N2 C5 100.6(2) . . . . ? N3 Mg1 N2 C5 -168.5(2) . . . . ? O2 Mg1 N2 C5 -79.2(2) . . . . ? N1 Mg1 N2 C5 7.9(2) . . . . ? N4 Mg1 N2 C5 -176(100) . . . . ? O1 Mg1 N2 C6 -87.2(3) . . . . ? N3 Mg1 N2 C6 3.7(3) . . . . ? O2 Mg1 N2 C6 93.0(3) . . . . ? N1 Mg1 N2 C6 -179.9(3) . . . . ? N4 Mg1 N2 C6 -4(4) . . . . ? O1 Mg1 N4 C16 89.9(2) . . . . ? N3 Mg1 N4 C16 -1.0(2) . . . . ? O2 Mg1 N4 C16 -90.3(2) . . . . ? N1 Mg1 N4 C16 -177.4(2) . . . . ? N2 Mg1 N4 C16 7(4) . . . . ? O1 Mg1 N4 C17 -92.0(3) . . . . ? N3 Mg1 N4 C17 177.1(3) . . . . ? O2 Mg1 N4 C17 87.8(3) . . . . ? N1 Mg1 N4 C17 0.7(3) . . . . ? N2 Mg1 N4 C17 -175(4) . . . . ? O1 Mg1 O2 C27 -47(3) . . . . ? N3 Mg1 O2 C27 -131.5(4) . . . . ? N1 Mg1 O2 C27 50.5(4) . . . . ? N4 Mg1 O2 C27 -52.8(4) . . . . ? N2 Mg1 O2 C27 129.0(4) . . . . ? O1 Mg1 O2 C30 142(3) . . . . ? N3 Mg1 O2 C30 57.7(4) . . . . ? N1 Mg1 O2 C30 -120.2(4) . . . . ? N4 Mg1 O2 C30 136.4(3) . . . . ? N2 Mg1 O2 C30 -41.8(3) . . . . ? O1 Mg1 N1 C4 91.5(4) . . . . ? N3 Mg1 N1 C4 -117.1(17) . . . . ? O2 Mg1 N1 C4 -86.3(4) . . . . ? N4 Mg1 N1 C4 1.9(4) . . . . ? N2 Mg1 N1 C4 -178.3(4) . . . . ? O1 Mg1 N1 C1 -97.1(2) . . . . ? N3 Mg1 N1 C1 54.3(19) . . . . ? O2 Mg1 N1 C1 85.1(2) . . . . ? N4 Mg1 N1 C1 173.3(2) . . . . ? N2 Mg1 N1 C1 -6.9(2) . . . . ? N3 Mg1 O1 C23 -159.8(3) . . . . ? O2 Mg1 O1 C23 116(3) . . . . ? N1 Mg1 O1 C23 18.3(3) . . . . ? N4 Mg1 O1 C23 121.6(3) . . . . ? N2 Mg1 O1 C23 -60.2(3) . . . . ? N3 Mg1 O1 C26 13.3(3) . . . . ? O2 Mg1 O1 C26 -71(3) . . . . ? N1 Mg1 O1 C26 -168.6(3) . . . . ? N4 Mg1 O1 C26 -65.3(3) . . . . ? N2 Mg1 O1 C26 112.9(3) . . . . ? O1 Mg1 N3 C15 82.7(4) . . . . ? O2 Mg1 N3 C15 -99.5(4) . . . . ? N1 Mg1 N3 C15 -68.8(19) . . . . ? N4 Mg1 N3 C15 171.5(4) . . . . ? N2 Mg1 N3 C15 -8.2(4) . . . . ? O1 Mg1 N3 C12 -86.2(2) . . . . ? O2 Mg1 N3 C12 91.6(2) . . . . ? N1 Mg1 N3 C12 122.3(17) . . . . ? N4 Mg1 N3 C12 2.6(2) . . . . ? N2 Mg1 N3 C12 -177.1(2) . . . . ? C6 N2 C5 C1 178.4(3) . . . . ? Mg1 N2 C5 C1 -7.9(4) . . . . ? C15 N3 C12 C16 -177.2(3) . . . . ? Mg1 N3 C12 C16 -4.1(4) . . . . ? C15 N3 C12 C13 0.3(4) . . . . ? Mg1 N3 C12 C13 173.4(2) . . . . ? C5 N2 C6 C11 -132.5(3) . . . . ? Mg1 N2 C6 C11 55.8(4) . . . . ? C5 N2 C6 C7 47.6(5) . . . . ? Mg1 N2 C6 C7 -124.1(3) . . . . ? C4 N1 C1 C2 -0.7(4) . . . . ? Mg1 N1 C1 C2 -175.5(2) . . . . ? C4 N1 C1 C5 -179.7(3) . . . . ? Mg1 N1 C1 C5 5.4(4) . . . . ? N2 C5 C1 N1 2.1(5) . . . . ? N2 C5 C1 C2 -176.7(3) . . . . ? C16 N4 C17 C18 -135.9(3) . . . . ? Mg1 N4 C17 C18 46.2(4) . . . . ? C16 N4 C17 C22 44.1(5) . . . . ? Mg1 N4 C17 C22 -133.8(3) . . . . ? C17 N4 C16 C12 -179.3(3) . . . . ? Mg1 N4 C16 C12 -0.9(4) . . . . ? N3 C12 C16 N4 3.5(5) . . . . ? C13 C12 C16 N4 -173.4(3) . . . . ? N1 C1 C2 C3 0.3(4) . . . . ? C5 C1 C2 C3 179.2(4) . . . . ? C12 N3 C15 C14 -0.2(4) . . . . ? Mg1 N3 C15 C14 -169.5(3) . . . . ? C7 C6 C11 C10 -1.3(5) . . . . ? N2 C6 C11 C10 178.9(3) . . . . ? C22 C17 C18 C19 -1.1(5) . . . . ? N4 C17 C18 C19 178.9(3) . . . . ? C1 N1 C4 C3 0.8(4) . . . . ? Mg1 N1 C4 C3 172.5(3) . . . . ? C10 C9 C8 C7 0.5(6) . . . . ? C9 C8 C7 C6 -0.8(6) . . . . ? C11 C6 C7 C8 1.1(6) . . . . ? N2 C6 C7 C8 -179.0(4) . . . . ? C8 C9 C10 C11 -0.7(6) . . . . ? C6 C11 C10 C9 1.1(6) . . . . ? N3 C15 C14 C13 0.1(5) . . . . ? C21 C20 C19 C18 0.1(6) . . . . ? C17 C18 C19 C20 0.4(6) . . . . ? C1 C2 C3 C4 0.2(4) . . . . ? N1 C4 C3 C2 -0.6(4) . . . . ? C18 C17 C22 C21 1.2(5) . . . . ? N4 C17 C22 C21 -178.8(3) . . . . ? C19 C20 C21 C22 0.0(6) . . . . ? C17 C22 C21 C20 -0.6(6) . . . . ? C23 O1 C26 C25 -10.6(5) . . . . ? Mg1 O1 C26 C25 175.3(3) . . . . ? C15 C14 C13 C12 0.1(4) . . . . ? N3 C12 C13 C14 -0.2(4) . . . . ? C16 C12 C13 C14 176.9(4) . . . . ? C27 O2 C30 C29 2.8(6) . . . . ? Mg1 O2 C30 C29 174.5(3) . . . . ? C26 O1 C23 C24 -4.0(5) . . . . ? Mg1 O1 C23 C24 170.0(3) . . . . ? O2 C30 C29 C28 -18.2(6) . . . . ? C30 O2 C27 C28 14.0(6) . . . . ? Mg1 O2 C27 C28 -158.2(4) . . . . ? O1 C23 C24 C25 17.3(6) . . . . ? O2 C27 C28 C29 -24.8(7) . . . . ? C30 C29 C28 C27 26.2(7) . . . . ? C23 C24 C25 C26 -24.0(7) . . . . ? O1 C26 C25 C24 21.6(6) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.488 _refine_diff_density_min -0.736 _refine_diff_density_rms 0.108 # Attachment '- 4.cif' data_t4 _database_code_depnum_ccdc_archive 'CCDC 843509' #TrackingRef '- 4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H38 Mg N4 O2' _chemical_formula_sum 'C32 H38 Mg N4 O2' _chemical_formula_weight 534.97 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 ? _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.453(2) _cell_length_b 11.456(2) _cell_length_c 12.516(3) _cell_angle_alpha 84.02(3) _cell_angle_beta 76.88(3) _cell_angle_gamma 89.43(3) _cell_volume 1451.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.224 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 572 _exptl_absorpt_coefficient_mu 0.096 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9677 _exptl_absorpt_correction_T_max 0.9846 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26473 _diffrn_reflns_av_R_equivalents 0.0287 _diffrn_reflns_av_sigmaI/netI 0.0250 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 28.36 _reflns_number_total 7247 _reflns_number_gt 5786 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0716P)^2^+0.6113P] 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 7247 _refine_ls_number_parameters 352 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1597 _refine_ls_wR_factor_gt 0.1497 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 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 0.92924(5) 0.22799(4) 0.23155(4) 0.03212(15) Uani 1 1 d . . . N4 N 1.04564(14) 0.22704(12) 0.35882(11) 0.0346(3) Uani 1 1 d . . . N2 N 0.75552(14) 0.19657(12) 0.36774(11) 0.0347(3) Uani 1 1 d . . . N1 N 0.86341(15) 0.40319(12) 0.25322(12) 0.0373(3) Uani 1 1 d . . . O2 O 0.82362(16) 0.21059(11) 0.10562(11) 0.0516(4) Uani 1 1 d . . . N3 N 0.99076(14) 0.04854(12) 0.24254(11) 0.0358(3) Uani 1 1 d . . . O1 O 1.09219(15) 0.27991(12) 0.09758(11) 0.0520(4) Uani 1 1 d . . . C7 C 0.62227(16) 0.01932(14) 0.36971(13) 0.0340(3) Uani 1 1 d . . . C19 C 1.17973(18) 0.39809(15) 0.37546(15) 0.0394(4) Uani 1 1 d . . . C17 C 1.08280(17) 0.12257(15) 0.38375(14) 0.0379(4) Uani 1 1 d . . . H17 H 1.1247 0.1081 0.4418 0.045 Uiso 1 1 calc R . . C6 C 0.70215(18) 0.08609(15) 0.43061(14) 0.0393(4) Uani 1 1 d . . . H6A H 0.6471 0.1025 0.5008 0.047 Uiso 1 1 calc R . . H6B H 0.7739 0.0376 0.4456 0.047 Uiso 1 1 calc R . . C4 C 0.76363(17) 0.40352(15) 0.34646(15) 0.0380(4) Uani 1 1 d . . . C5 C 0.71194(17) 0.29351(15) 0.40407(14) 0.0387(4) Uani 1 1 d . . . H5 H 0.6463 0.2922 0.4683 0.046 Uiso 1 1 calc R . . C18 C 1.06431(19) 0.31793(16) 0.42869(15) 0.0418(4) Uani 1 1 d . . . H18A H 1.0777 0.2805 0.4984 0.050 Uiso 1 1 calc R . . H18B H 0.9853 0.3643 0.4441 0.050 Uiso 1 1 calc R . . C13 C 0.98132(19) -0.05725(15) 0.20602(16) 0.0424(4) Uani 1 1 d . . . H13 H 0.9385 -0.0702 0.1507 0.051 Uiso 1 1 calc R . . C16 C 1.06067(16) 0.02797(14) 0.32347(14) 0.0355(3) Uani 1 1 d . . . C15 C 1.09391(19) -0.08999(15) 0.33646(16) 0.0439(4) Uani 1 1 d . . . H15 H 1.1407 -0.1251 0.3858 0.053 Uiso 1 1 calc R . . C12 C 0.64378(19) -0.09851(16) 0.35805(16) 0.0454(4) Uani 1 1 d . . . H12 H 0.7101 -0.1365 0.3861 0.054 Uiso 1 1 calc R . . C8 C 0.52324(18) 0.07393(16) 0.32681(15) 0.0422(4) Uani 1 1 d . . . H8 H 0.5075 0.1532 0.3336 0.051 Uiso 1 1 calc R . . C3 C 0.7312(2) 0.51789(17) 0.36974(18) 0.0489(5) Uani 1 1 d . . . H3 H 0.6676 0.5406 0.4285 0.059 Uiso 1 1 calc R . . C14 C 1.04302(19) -0.14434(15) 0.26080(17) 0.0455(4) Uani 1 1 d . . . H14 H 1.0490 -0.2233 0.2491 0.055 Uiso 1 1 calc R . . C1 C 0.8915(2) 0.51802(15) 0.21894(17) 0.0455(4) Uani 1 1 d . . . H1 H 0.9556 0.5448 0.1568 0.055 Uiso 1 1 calc R . . C24 C 1.1639(2) 0.51746(16) 0.35193(17) 0.0475(4) Uani 1 1 d . . . H24 H 1.0802 0.5490 0.3675 0.057 Uiso 1 1 calc R . . C9 C 0.4472(2) 0.01169(19) 0.27380(17) 0.0498(5) Uani 1 1 d . . . H9 H 0.3809 0.0493 0.2455 0.060 Uiso 1 1 calc R . . C32 C 0.7747(2) 0.10739(18) 0.07132(17) 0.0506(5) Uani 1 1 d . . . H32A H 0.7337 0.0541 0.1350 0.061 Uiso 1 1 calc R . . H32B H 0.8459 0.0669 0.0264 0.061 Uiso 1 1 calc R . . C2 C 0.8131(2) 0.59103(16) 0.2877(2) 0.0527(5) Uani 1 1 d . . . H2 H 0.8150 0.6727 0.2803 0.063 Uiso 1 1 calc R . . C10 C 0.4700(2) -0.10558(19) 0.26313(17) 0.0534(5) Uani 1 1 d . . . H10 H 0.4192 -0.1473 0.2276 0.064 Uiso 1 1 calc R . . C20 C 1.3056(2) 0.35366(18) 0.3515(2) 0.0538(5) Uani 1 1 d . . . H20 H 1.3180 0.2738 0.3671 0.065 Uiso 1 1 calc R . . C11 C 0.5679(2) -0.16071(19) 0.30523(19) 0.0559(5) Uani 1 1 d . . . H11 H 0.5834 -0.2399 0.2983 0.067 Uiso 1 1 calc R . . C23 C 1.2710(3) 0.59029(18) 0.3056(2) 0.0621(6) Uani 1 1 d . . . H23 H 1.2591 0.6704 0.2910 0.074 Uiso 1 1 calc R . . C21 C 1.4128(2) 0.4260(2) 0.3047(2) 0.0647(6) Uani 1 1 d . . . H21 H 1.4967 0.3949 0.2893 0.078 Uiso 1 1 calc R . . C22 C 1.3952(3) 0.5446(2) 0.2810(2) 0.0675(6) Uani 1 1 d . . . H22 H 1.4670 0.5935 0.2486 0.081 Uiso 1 1 calc R . . C25 C 1.1770(3) 0.3780(2) 0.0844(2) 0.0692(7) Uani 1 1 d U . . H25A H 1.1818 0.4010 0.1558 0.083 Uiso 1 1 calc R . . H25B H 1.1448 0.4439 0.0432 0.083 Uiso 1 1 calc R . . C29 C 0.7862(5) 0.3086(2) 0.0403(3) 0.1177(16) Uani 1 1 d . . . H29A H 0.7640 0.3740 0.0841 0.141 Uiso 1 1 calc R . . H29B H 0.8584 0.3328 -0.0216 0.141 Uiso 1 1 calc R . . C26 C 1.3067(3) 0.3443(4) 0.0245(4) 0.1404(17) Uani 1 1 d U . . H26A H 1.3359 0.3964 -0.0428 0.168 Uiso 1 1 calc R . . H26B H 1.3704 0.3478 0.0697 0.168 Uiso 1 1 calc R . . C28 C 1.1523(3) 0.2038(2) 0.0180(2) 0.0930(11) Uani 1 1 d . . . H28A H 1.1228 0.2214 -0.0499 0.112 Uiso 1 1 calc R . . H28B H 1.1306 0.1225 0.0457 0.112 Uiso 1 1 calc R . . C30 C 0.6780(4) 0.2760(3) 0.0022(4) 0.1253(16) Uani 1 1 d . . . H30A H 0.6845 0.3114 -0.0727 0.150 Uiso 1 1 calc R . . H30B H 0.5978 0.3024 0.0485 0.150 Uiso 1 1 calc R . . C27 C 1.2921(4) 0.2246(4) -0.0009(4) 0.1376(17) Uani 1 1 d U . . H27A H 1.3348 0.2164 -0.0770 0.165 Uiso 1 1 calc R . . H27B H 1.3305 0.1695 0.0468 0.165 Uiso 1 1 calc R . . C31 C 0.6760(3) 0.1480(3) 0.0056(3) 0.0844(9) Uani 1 1 d . . . H31A H 0.7006 0.1238 -0.0682 0.101 Uiso 1 1 calc R . . H31B H 0.5893 0.1162 0.0412 0.101 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 0.0361(3) 0.0272(3) 0.0335(3) -0.0045(2) -0.0080(2) 0.0008(2) N4 0.0344(7) 0.0338(7) 0.0372(7) -0.0087(5) -0.0092(6) -0.0007(5) N2 0.0343(7) 0.0332(7) 0.0365(7) -0.0019(5) -0.0083(6) -0.0039(5) N1 0.0403(8) 0.0294(7) 0.0420(7) -0.0039(5) -0.0090(6) 0.0016(5) O2 0.0727(10) 0.0396(7) 0.0509(8) -0.0004(6) -0.0335(7) -0.0006(6) N3 0.0398(8) 0.0300(7) 0.0385(7) -0.0065(5) -0.0098(6) 0.0015(5) O1 0.0565(9) 0.0458(7) 0.0467(7) -0.0155(6) 0.0079(6) -0.0091(6) C7 0.0313(8) 0.0351(8) 0.0324(7) 0.0014(6) -0.0025(6) -0.0036(6) C19 0.0434(10) 0.0361(8) 0.0453(9) -0.0142(7) -0.0192(8) 0.0021(7) C17 0.0373(9) 0.0389(9) 0.0394(8) -0.0037(7) -0.0133(7) -0.0004(7) C6 0.0409(9) 0.0399(9) 0.0362(8) 0.0037(7) -0.0099(7) -0.0073(7) C4 0.0353(9) 0.0357(8) 0.0451(9) -0.0106(7) -0.0109(7) 0.0033(6) C5 0.0337(9) 0.0441(9) 0.0382(8) -0.0091(7) -0.0058(7) -0.0008(7) C18 0.0442(10) 0.0422(9) 0.0430(9) -0.0159(7) -0.0129(7) 0.0004(7) C13 0.0463(10) 0.0346(8) 0.0496(10) -0.0134(7) -0.0137(8) 0.0025(7) C16 0.0339(8) 0.0329(8) 0.0394(8) -0.0025(6) -0.0083(7) 0.0009(6) C15 0.0441(10) 0.0339(8) 0.0537(10) -0.0003(7) -0.0133(8) 0.0040(7) C12 0.0431(10) 0.0394(9) 0.0541(11) -0.0055(8) -0.0118(8) 0.0046(7) C8 0.0387(9) 0.0382(9) 0.0490(10) 0.0006(7) -0.0106(8) 0.0003(7) C3 0.0428(10) 0.0420(10) 0.0662(12) -0.0222(9) -0.0140(9) 0.0076(8) C14 0.0447(10) 0.0299(8) 0.0611(11) -0.0084(8) -0.0084(9) 0.0028(7) C1 0.0481(11) 0.0303(8) 0.0586(11) 0.0000(7) -0.0148(9) 0.0000(7) C24 0.0543(11) 0.0386(9) 0.0547(11) -0.0136(8) -0.0196(9) 0.0083(8) C9 0.0388(10) 0.0616(12) 0.0499(11) 0.0037(9) -0.0159(8) -0.0044(8) C32 0.0594(12) 0.0521(11) 0.0434(10) -0.0062(8) -0.0171(9) -0.0067(9) C2 0.0508(11) 0.0298(8) 0.0820(15) -0.0120(9) -0.0222(10) 0.0053(8) C10 0.0525(12) 0.0611(12) 0.0482(11) -0.0114(9) -0.0115(9) -0.0160(10) C20 0.0429(11) 0.0403(10) 0.0832(15) -0.0114(9) -0.0231(10) 0.0047(8) C11 0.0609(13) 0.0428(10) 0.0660(13) -0.0173(9) -0.0135(10) -0.0009(9) C23 0.0763(16) 0.0359(10) 0.0762(15) -0.0075(9) -0.0210(12) -0.0032(10) C21 0.0415(11) 0.0603(13) 0.0969(18) -0.0164(12) -0.0212(12) -0.0003(10) C22 0.0614(15) 0.0562(13) 0.0855(17) -0.0122(12) -0.0150(12) -0.0198(11) C25 0.0678(15) 0.0632(13) 0.0668(14) -0.0203(11) 0.0119(12) -0.0220(11) C29 0.210(4) 0.0512(15) 0.131(3) 0.0070(16) -0.129(3) 0.002(2) C26 0.0636(19) 0.172(4) 0.178(4) -0.099(3) 0.027(2) -0.025(2) C28 0.116(3) 0.0666(16) 0.0735(17) -0.0349(13) 0.0382(17) -0.0224(16) C30 0.140(4) 0.111(3) 0.160(4) -0.013(3) -0.108(3) 0.039(3) C27 0.084(2) 0.158(3) 0.170(4) -0.081(3) 0.001(3) 0.045(2) C31 0.083(2) 0.100(2) 0.0790(18) 0.0171(15) -0.0487(16) -0.0228(16) _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 N1 2.1393(15) . ? Mg1 O1 2.1406(16) . ? Mg1 O2 2.1455(15) . ? Mg1 N3 2.1480(15) . ? Mg1 N2 2.1938(17) . ? Mg1 N4 2.2124(16) . ? N4 C17 1.284(2) . ? N4 C18 1.469(2) . ? N2 C5 1.284(2) . ? N2 C6 1.463(2) . ? N1 C1 1.354(2) . ? N1 C4 1.378(2) . ? O2 C29 1.424(3) . ? O2 C32 1.435(2) . ? N3 C13 1.351(2) . ? N3 C16 1.378(2) . ? O1 C25 1.411(3) . ? O1 C28 1.426(3) . ? C7 C12 1.384(2) . ? C7 C8 1.386(2) . ? C7 C6 1.512(2) . ? C19 C24 1.385(3) . ? C19 C20 1.385(3) . ? C19 C18 1.507(3) . ? C17 C16 1.432(2) . ? C4 C3 1.394(2) . ? C4 C5 1.431(3) . ? C13 C14 1.388(3) . ? C16 C15 1.394(2) . ? C15 C14 1.388(3) . ? C12 C11 1.386(3) . ? C8 C9 1.389(3) . ? C3 C2 1.387(3) . ? C1 C2 1.389(3) . ? C24 C23 1.382(3) . ? C9 C10 1.377(3) . ? C32 C31 1.502(3) . ? C10 C11 1.374(3) . ? C20 C21 1.380(3) . ? C23 C22 1.375(4) . ? C21 C22 1.380(3) . ? C25 C26 1.462(4) . ? C29 C30 1.391(5) . ? C26 C27 1.456(5) . ? C28 C27 1.445(5) . ? C30 C31 1.463(5) . ? 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 N1 Mg1 O1 94.63(6) . . ? N1 Mg1 O2 93.07(6) . . ? O1 Mg1 O2 85.23(7) . . ? N1 Mg1 N3 169.32(6) . . ? O1 Mg1 N3 92.66(7) . . ? O2 Mg1 N3 95.30(6) . . ? N1 Mg1 N2 78.65(6) . . ? O1 Mg1 N2 173.25(6) . . ? O2 Mg1 N2 94.34(6) . . ? N3 Mg1 N2 94.09(6) . . ? N1 Mg1 N4 92.95(6) . . ? O1 Mg1 N4 94.17(6) . . ? O2 Mg1 N4 173.98(6) . . ? N3 Mg1 N4 78.74(6) . . ? N2 Mg1 N4 86.95(6) . . ? C17 N4 C18 117.81(15) . . ? C17 N4 Mg1 110.52(11) . . ? C18 N4 Mg1 130.62(11) . . ? C5 N2 C6 118.70(15) . . ? C5 N2 Mg1 110.80(12) . . ? C6 N2 Mg1 129.49(11) . . ? C1 N1 C4 104.80(15) . . ? C1 N1 Mg1 144.26(13) . . ? C4 N1 Mg1 110.22(11) . . ? C29 O2 C32 106.87(17) . . ? C29 O2 Mg1 123.01(14) . . ? C32 O2 Mg1 130.10(12) . . ? C13 N3 C16 104.73(14) . . ? C13 N3 Mg1 144.75(13) . . ? C16 N3 Mg1 110.32(10) . . ? C25 O1 C28 106.89(18) . . ? C25 O1 Mg1 128.31(12) . . ? C28 O1 Mg1 123.32(14) . . ? C12 C7 C8 118.35(17) . . ? C12 C7 C6 120.86(16) . . ? C8 C7 C6 120.76(15) . . ? C24 C19 C20 118.34(19) . . ? C24 C19 C18 121.42(17) . . ? C20 C19 C18 120.22(17) . . ? N4 C17 C16 120.97(16) . . ? N2 C6 C7 112.16(14) . . ? N1 C4 C3 110.91(17) . . ? N1 C4 C5 118.70(15) . . ? C3 C4 C5 130.38(17) . . ? N2 C5 C4 120.50(16) . . ? N4 C18 C19 112.42(15) . . ? N3 C13 C14 112.04(16) . . ? N3 C16 C15 110.94(15) . . ? N3 C16 C17 119.09(14) . . ? C15 C16 C17 129.89(17) . . ? C14 C15 C16 106.09(16) . . ? C7 C12 C11 120.93(19) . . ? C7 C8 C9 120.76(17) . . ? C2 C3 C4 106.18(18) . . ? C15 C14 C13 106.20(15) . . ? N1 C1 C2 111.84(18) . . ? C23 C24 C19 120.8(2) . . ? C10 C9 C8 120.05(19) . . ? O2 C32 C31 106.63(19) . . ? C3 C2 C1 106.27(16) . . ? C11 C10 C9 119.75(18) . . ? C21 C20 C19 121.1(2) . . ? C10 C11 C12 120.15(19) . . ? C22 C23 C24 120.2(2) . . ? C20 C21 C22 119.9(2) . . ? C23 C22 C21 119.7(2) . . ? O1 C25 C26 107.5(2) . . ? C30 C29 O2 108.6(3) . . ? C27 C26 C25 106.1(3) . . ? O1 C28 C27 105.9(3) . . ? C29 C30 C31 108.0(3) . . ? C28 C27 C26 105.6(3) . . ? C30 C31 C32 104.7(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.519 _refine_diff_density_min -0.501 _refine_diff_density_rms 0.046