# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Piotr Sobota' _publ_contact_author_email plas@wchuwr.pl loop_ _publ_author_name T.Han J.Utko L.Jerzykiewicz P.Sobota data_CCDC804614 _database_code_depnum_ccdc_archive 'CCDC 804614' #TrackingRef '- CCDC804614.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C80 H96 Mg2 N4 O4, 2(C7 H8)' _chemical_formula_sum 'C94 H112 Mg2 N4 O4' _chemical_formula_weight 1410.50 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,1/2-z 7 1/2-x,1/2+y,z 8 x,-y,1/2+z _cell_length_a 13.790(4) _cell_length_b 18.241(3) _cell_length_c 33.719(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8482(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6529 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.105 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3040 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.921 _exptl_absorpt_correction_T_max 0.933 _exptl_absorpt_process_details ; CrysAlis CCD. Version 1.171.33 (Oxford Diffraction Ltd., 2009) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Comput. Phys. Commun. (1998). 111, 243. ; _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 114025 _diffrn_reflns_av_R_equivalents 0.1437 _diffrn_reflns_av_sigmaI/netI 0.0966 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 28.00 _reflns_number_total 10216 _reflns_number_gt 5556 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraion software, CrystAlis 1.173' _computing_cell_refinement 'Oxford Diffraion software, CrystAlis 1.173' _computing_data_reduction 'Oxford Diffraion software, CrystAlis 1.173' _computing_structure_solution 'SHELXTL. Version 6.14 (Bruker, 2003)' _computing_structure_refinement 'SHELXTL. Version 6.14 (Bruker, 2003)' _computing_molecular_graphics 'SHELXTL. Version 6.14 (Bruker, 2003)' _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. A correction for diffuse effects due to the inclusion of disordered solvent molecules in the crystal structure was made using the SQUEEZE option of PLATON. The total potential solvent volume per unit cell was calculated to be 195.00 \%A3 (2.3 of the cell volume). ; _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^)+(0.0706P)^2^+0.0000P] 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 10216 _refine_ls_number_parameters 470 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1268 _refine_ls_R_factor_gt 0.0571 _refine_ls_wR_factor_ref 0.1444 _refine_ls_wR_factor_gt 0.1269 _refine_ls_goodness_of_fit_ref 0.926 _refine_ls_restrained_S_all 0.926 _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 Mg1 Mg 0.52365(5) 0.32960(4) 0.20719(2) 0.01757(17) Uani 1 1 d . . . O1 O 0.40893(10) 0.33645(7) 0.24101(4) 0.0169(3) Uani 1 1 d . . . O2 O 0.54021(11) 0.24856(8) 0.17482(4) 0.0230(4) Uani 1 1 d . . . N1 N 0.41640(13) 0.43266(9) 0.31476(5) 0.0186(4) Uani 1 1 d . . . N2 N 0.30288(13) 0.21924(10) 0.10303(5) 0.0207(4) Uani 1 1 d . . . C1 C 0.30739(15) 0.34703(11) 0.23781(6) 0.0168(5) Uani 1 1 d . . . C2 C 0.27252(16) 0.38433(11) 0.27646(6) 0.0184(5) Uani 1 1 d . . . H2A H 0.2040 0.3993 0.2730 0.022 Uiso 1 1 calc R . . H2B H 0.2747 0.3479 0.2982 0.022 Uiso 1 1 calc R . . C3 C 0.33169(16) 0.45184(11) 0.28902(6) 0.0191(5) Uani 1 1 d . . . H3A H 0.3554 0.4773 0.2650 0.023 Uiso 1 1 calc R . . H3B H 0.2889 0.4861 0.3035 0.023 Uiso 1 1 calc R . . C4 C 0.38567(18) 0.42157(12) 0.35693(6) 0.0226(5) Uani 1 1 d . . . H4A H 0.4395 0.3977 0.3714 0.027 Uiso 1 1 calc R . . H4B H 0.3298 0.3875 0.3573 0.027 Uiso 1 1 calc R . . C5 C 0.35742(18) 0.49074(13) 0.37897(7) 0.0277(6) Uani 1 1 d . . . H5A H 0.3444 0.4786 0.4071 0.033 Uiso 1 1 calc R . . H5B H 0.2971 0.5108 0.3674 0.033 Uiso 1 1 calc R . . C6 C 0.43739(18) 0.54897(13) 0.37686(7) 0.0284(6) Uani 1 1 d . . . H6A H 0.4148 0.5949 0.3895 0.034 Uiso 1 1 calc R . . H6B H 0.4956 0.5317 0.3912 0.034 Uiso 1 1 calc R . . C7 C 0.46242(18) 0.56317(12) 0.33359(7) 0.0259(5) Uani 1 1 d . . . H7A H 0.5165 0.5987 0.3319 0.031 Uiso 1 1 calc R . . H7B H 0.4056 0.5846 0.3199 0.031 Uiso 1 1 calc R . . C8 C 0.49150(16) 0.49176(12) 0.31339(7) 0.0220(5) Uani 1 1 d . . . H8A H 0.5069 0.5023 0.2853 0.026 Uiso 1 1 calc R . . H8B H 0.5514 0.4732 0.3261 0.026 Uiso 1 1 calc R . . C9 C 0.25398(17) 0.27352(11) 0.23442(6) 0.0195(5) Uani 1 1 d . . . C10 C 0.30236(18) 0.20789(11) 0.24173(7) 0.0244(5) Uani 1 1 d . . . H10A H 0.3697 0.2082 0.2476 0.029 Uiso 1 1 calc R . . C11 C 0.2520(2) 0.14173(13) 0.24038(7) 0.0356(6) Uani 1 1 d . . . H11A H 0.2850 0.0972 0.2460 0.043 Uiso 1 1 calc R . . C12 C 0.1546(2) 0.14013(14) 0.23102(7) 0.0359(7) Uani 1 1 d . . . H12A H 0.1210 0.0947 0.2299 0.043 Uiso 1 1 calc R . . C13 C 0.10594(19) 0.20518(13) 0.22329(7) 0.0302(6) Uani 1 1 d . . . H13A H 0.0389 0.2044 0.2168 0.036 Uiso 1 1 calc R . . C14 C 0.15532(17) 0.27106(13) 0.22507(6) 0.0239(5) Uani 1 1 d . . . H14A H 0.1216 0.3154 0.2198 0.029 Uiso 1 1 calc R . . C15 C 0.28578(15) 0.39176(11) 0.20017(6) 0.0168(5) Uani 1 1 d . . . C16 C 0.23445(17) 0.45729(12) 0.19976(7) 0.0238(5) Uani 1 1 d . . . H16A H 0.2096 0.4764 0.2239 0.029 Uiso 1 1 calc R . . C17 C 0.21885(18) 0.49539(13) 0.16459(7) 0.0301(6) Uani 1 1 d . . . H17A H 0.1847 0.5406 0.1649 0.036 Uiso 1 1 calc R . . C18 C 0.25292(19) 0.46751(13) 0.12915(7) 0.0301(6) Uani 1 1 d . . . H18A H 0.2428 0.4938 0.1052 0.036 Uiso 1 1 calc R . . C19 C 0.30177(17) 0.40117(12) 0.12851(7) 0.0251(5) Uani 1 1 d . . . H19A H 0.3241 0.3813 0.1041 0.030 Uiso 1 1 calc R . . C20 C 0.31791(16) 0.36381(12) 0.16385(6) 0.0210(5) Uani 1 1 d . . . H20A H 0.3515 0.3183 0.1633 0.025 Uiso 1 1 calc R . . C21 C 0.56406(16) 0.20794(12) 0.14124(6) 0.0197(5) Uani 1 1 d . . . C22 C 0.48416(16) 0.21795(11) 0.10924(6) 0.0203(5) Uani 1 1 d . . . H22A H 0.4752 0.2709 0.1039 0.024 Uiso 1 1 calc R . . H22B H 0.5055 0.1944 0.0843 0.024 Uiso 1 1 calc R . . C23 C 0.38773(16) 0.18485(12) 0.12208(7) 0.0210(5) Uani 1 1 d . . . H23A H 0.3879 0.1319 0.1157 0.025 Uiso 1 1 calc R . . H23B H 0.3814 0.1898 0.1512 0.025 Uiso 1 1 calc R . . C24 C 0.29856(18) 0.20354(14) 0.06055(7) 0.0300(6) Uani 1 1 d . . . H24A H 0.2938 0.1499 0.0565 0.036 Uiso 1 1 calc R . . H24B H 0.3590 0.2207 0.0477 0.036 Uiso 1 1 calc R . . C25 C 0.21213(18) 0.24088(16) 0.04118(8) 0.0372(6) Uani 1 1 d . . . H25A H 0.2097 0.2275 0.0127 0.045 Uiso 1 1 calc R . . H25B H 0.2199 0.2947 0.0430 0.045 Uiso 1 1 calc R . . C26 C 0.11772(18) 0.21826(15) 0.06118(8) 0.0348(6) Uani 1 1 d . . . H26A H 0.1051 0.1656 0.0562 0.042 Uiso 1 1 calc R . . H26B H 0.0632 0.2468 0.0500 0.042 Uiso 1 1 calc R . . C27 C 0.12460(18) 0.23200(14) 0.10577(7) 0.0303(6) Uani 1 1 d . . . H27A H 0.1287 0.2853 0.1109 0.036 Uiso 1 1 calc R . . H27B H 0.0657 0.2130 0.1190 0.036 Uiso 1 1 calc R . . C28 C 0.21392(16) 0.19396(13) 0.12256(7) 0.0253(5) Uani 1 1 d . . . H28A H 0.2184 0.2039 0.1514 0.030 Uiso 1 1 calc R . . H28B H 0.2074 0.1403 0.1189 0.030 Uiso 1 1 calc R . . C29 C 0.56890(16) 0.12504(12) 0.15083(7) 0.0209(5) Uani 1 1 d . . . C30 C 0.54135(19) 0.09749(13) 0.18711(7) 0.0328(6) Uani 1 1 d . . . H30A H 0.5219 0.1300 0.2076 0.039 Uiso 1 1 calc R . . C31 C 0.5418(2) 0.02188(15) 0.19399(9) 0.0465(8) Uani 1 1 d . . . H31A H 0.5229 0.0037 0.2192 0.056 Uiso 1 1 calc R . . C32 C 0.5693(2) -0.02672(14) 0.16479(9) 0.0411(7) Uani 1 1 d . . . H32A H 0.5686 -0.0780 0.1696 0.049 Uiso 1 1 calc R . . C33 C 0.59777(18) 0.00039(13) 0.12857(8) 0.0343(6) Uani 1 1 d . . . H33A H 0.6175 -0.0324 0.1082 0.041 Uiso 1 1 calc R . . C34 C 0.59780(17) 0.07522(12) 0.12159(8) 0.0286(6) Uani 1 1 d . . . H34A H 0.6179 0.0931 0.0964 0.034 Uiso 1 1 calc R . . C35 C 0.66509(16) 0.23275(11) 0.12618(7) 0.0209(5) Uani 1 1 d . . . C36 C 0.74446(18) 0.22238(12) 0.15134(7) 0.0248(5) Uani 1 1 d . . . H36A H 0.7357 0.1973 0.1758 0.030 Uiso 1 1 calc R . . C37 C 0.83586(18) 0.24805(13) 0.14126(8) 0.0298(6) Uani 1 1 d . . . H37A H 0.8889 0.2404 0.1588 0.036 Uiso 1 1 calc R . . C38 C 0.85030(18) 0.28477(13) 0.10574(8) 0.0316(6) Uani 1 1 d . . . H38A H 0.9127 0.3029 0.0990 0.038 Uiso 1 1 calc R . . C39 C 0.77331(18) 0.29459(13) 0.08040(7) 0.0305(6) Uani 1 1 d . . . H39A H 0.7827 0.3194 0.0559 0.037 Uiso 1 1 calc R . . C40 C 0.68132(17) 0.26838(12) 0.09041(7) 0.0245(5) Uani 1 1 d . . . H40A H 0.6290 0.2751 0.0724 0.029 Uiso 1 1 calc R . . C41 C 0.9140(2) 0.08988(16) -0.01281(8) 0.0401(7) Uani 1 1 d . . . C42 C 0.8721(2) 0.02441(16) -0.02434(8) 0.0457(7) Uani 1 1 d . . . H42A H 0.9008 -0.0030 -0.0452 0.055 Uiso 1 1 calc R . . C43 C 0.7892(2) -0.00210(18) -0.00609(9) 0.0500(8) Uani 1 1 d . . . H43A H 0.7627 -0.0478 -0.0141 0.060 Uiso 1 1 calc R . . C44 C 0.7448(2) 0.03754(16) 0.02372(8) 0.0420(7) Uani 1 1 d . . . H44A H 0.6869 0.0201 0.0358 0.050 Uiso 1 1 calc R . . C45 C 0.7861(2) 0.10314(15) 0.03575(8) 0.0418(7) Uani 1 1 d . . . H45A H 0.7569 0.1306 0.0565 0.050 Uiso 1 1 calc R . . C46 C 0.8696(2) 0.12905(16) 0.01774(8) 0.0427(7) Uani 1 1 d . . . H46A H 0.8971 0.1741 0.0263 0.051 Uiso 1 1 calc R . . C47 C 1.0028(2) 0.11881(19) -0.03239(9) 0.0606(9) Uani 1 1 d . . . H47A H 0.9927 0.1205 -0.0611 0.091 Uiso 1 1 calc R . . H47B H 1.0578 0.0867 -0.0264 0.091 Uiso 1 1 calc R . . H47C H 1.0163 0.1683 -0.0225 0.091 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 0.0177(4) 0.0166(4) 0.0183(4) -0.0005(3) 0.0007(3) 0.0003(3) O1 0.0138(8) 0.0168(7) 0.0202(8) -0.0002(6) 0.0011(6) 0.0011(6) O2 0.0224(9) 0.0242(8) 0.0225(8) -0.0083(6) 0.0016(7) 0.0020(7) N1 0.0196(10) 0.0181(9) 0.0182(10) 0.0000(7) 0.0013(8) -0.0028(8) N2 0.0167(10) 0.0212(10) 0.0241(10) -0.0001(8) 0.0000(8) 0.0017(8) C1 0.0152(12) 0.0143(10) 0.0208(11) 0.0004(8) 0.0010(9) 0.0003(8) C2 0.0189(12) 0.0164(11) 0.0199(11) -0.0006(9) 0.0015(9) 0.0015(9) C3 0.0199(12) 0.0148(10) 0.0227(12) -0.0013(9) 0.0013(9) 0.0019(9) C4 0.0274(13) 0.0214(12) 0.0191(12) 0.0018(9) 0.0017(10) -0.0020(10) C5 0.0297(14) 0.0295(13) 0.0239(13) -0.0030(10) 0.0058(10) 0.0006(11) C6 0.0327(14) 0.0235(12) 0.0288(14) -0.0069(10) 0.0015(11) -0.0015(11) C7 0.0285(14) 0.0187(11) 0.0304(13) -0.0055(10) 0.0013(11) -0.0038(10) C8 0.0204(12) 0.0229(12) 0.0228(12) -0.0024(9) 0.0019(9) -0.0020(10) C9 0.0237(13) 0.0174(11) 0.0173(11) -0.0007(9) 0.0044(9) -0.0021(9) C10 0.0309(14) 0.0157(11) 0.0266(13) -0.0008(9) -0.0080(11) -0.0025(10) C11 0.0525(18) 0.0156(12) 0.0386(15) 0.0034(11) -0.0166(14) -0.0048(12) C12 0.0517(18) 0.0256(13) 0.0304(14) 0.0030(11) -0.0058(13) -0.0216(13) C13 0.0262(14) 0.0347(14) 0.0297(13) -0.0028(11) 0.0033(11) -0.0113(12) C14 0.0207(13) 0.0247(12) 0.0261(13) -0.0002(10) 0.0052(10) -0.0007(10) C15 0.0130(11) 0.0150(11) 0.0224(12) 0.0009(9) 0.0004(9) -0.0052(9) C16 0.0253(13) 0.0198(12) 0.0264(13) -0.0002(9) -0.0007(10) 0.0025(10) C17 0.0342(15) 0.0203(12) 0.0356(15) 0.0044(10) -0.0049(11) 0.0078(11) C18 0.0370(15) 0.0269(13) 0.0265(13) 0.0061(10) -0.0090(12) -0.0021(11) C19 0.0294(14) 0.0243(12) 0.0216(13) -0.0002(10) -0.0004(10) -0.0041(10) C20 0.0205(13) 0.0162(11) 0.0262(12) -0.0009(9) -0.0013(10) -0.0012(9) C21 0.0185(12) 0.0207(11) 0.0199(11) -0.0035(9) 0.0015(9) 0.0011(9) C22 0.0233(13) 0.0160(11) 0.0217(11) -0.0019(9) 0.0014(10) 0.0014(9) C23 0.0210(12) 0.0177(11) 0.0244(12) -0.0009(9) -0.0006(10) 0.0017(9) C24 0.0264(14) 0.0386(14) 0.0250(13) -0.0046(11) 0.0001(11) 0.0043(12) C25 0.0282(15) 0.0568(18) 0.0267(14) 0.0018(12) -0.0050(11) 0.0040(13) C26 0.0230(14) 0.0412(15) 0.0401(15) -0.0010(12) -0.0087(11) 0.0036(12) C27 0.0200(14) 0.0341(14) 0.0367(15) 0.0006(11) 0.0014(11) 0.0012(11) C28 0.0213(13) 0.0264(12) 0.0282(13) 0.0026(10) -0.0007(10) -0.0011(10) C29 0.0135(12) 0.0230(12) 0.0262(13) -0.0006(10) -0.0038(9) 0.0001(9) C30 0.0438(16) 0.0273(13) 0.0271(13) 0.0000(11) -0.0022(12) -0.0047(12) C31 0.065(2) 0.0368(16) 0.0373(16) 0.0122(13) -0.0080(15) -0.0082(15) C32 0.0417(17) 0.0191(13) 0.063(2) 0.0056(13) -0.0171(14) -0.0025(12) C33 0.0275(14) 0.0234(13) 0.0519(17) -0.0072(12) -0.0027(13) 0.0044(11) C34 0.0233(13) 0.0247(13) 0.0379(15) -0.0024(11) 0.0047(11) 0.0016(10) C35 0.0215(13) 0.0152(11) 0.0261(12) -0.0058(9) 0.0035(10) 0.0017(9) C36 0.0256(14) 0.0211(12) 0.0276(13) -0.0024(10) 0.0011(11) 0.0003(10) C37 0.0226(14) 0.0284(13) 0.0384(15) -0.0045(11) -0.0017(11) 0.0027(11) C38 0.0206(14) 0.0308(14) 0.0434(16) -0.0054(12) 0.0082(12) -0.0042(11) C39 0.0324(16) 0.0289(13) 0.0301(14) -0.0007(11) 0.0087(11) -0.0004(11) C40 0.0221(13) 0.0249(12) 0.0264(13) -0.0015(10) 0.0005(10) 0.0021(10) C41 0.0375(17) 0.0505(18) 0.0325(15) 0.0110(13) -0.0020(12) 0.0040(14) C42 0.054(2) 0.0473(18) 0.0354(16) -0.0075(13) 0.0001(14) 0.0066(15) C43 0.0469(19) 0.0533(19) 0.0499(19) -0.0121(15) -0.0052(15) -0.0019(15) C44 0.0320(16) 0.0539(19) 0.0402(16) 0.0029(14) -0.0065(13) 0.0013(14) C45 0.0438(18) 0.0412(17) 0.0405(17) -0.0029(13) -0.0003(13) 0.0051(14) C46 0.0490(19) 0.0430(17) 0.0360(16) 0.0016(13) -0.0031(14) 0.0016(14) C47 0.059(2) 0.074(2) 0.0490(19) 0.0230(17) 0.0102(16) 0.0030(18) _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 1.954(2) . yes Mg1 O2 1.852(2) . yes Mg1 O1 1.983(2) 4_655 yes Mg1 N1 2.183(2) 4_655 yes O1 C1 1.418(3) . yes O2 C21 1.393(3) . yes N1 C3 1.497(3) . yes N1 C4 1.498(3) . yes N1 C8 1.496(3) . yes N2 C23 1.475(3) . yes N2 C24 1.462(3) . yes N2 C28 1.467(3) . yes C1 C2 1.547(3) . no C1 C9 1.534(3) . no C1 C15 1.538(3) . no C2 C3 1.537(3) . no C4 C5 1.515(3) . no C5 C6 1.533(3) . no C6 C7 1.522(3) . no C7 C8 1.524(3) . no C9 C10 1.393(3) . no C9 C14 1.397(3) . no C10 C11 1.393(3) . no C11 C12 1.380(4) . no C12 C13 1.388(4) . no C13 C14 1.383(3) . no C15 C16 1.389(3) . no C15 C20 1.399(3) . no C16 C17 1.391(3) . no C17 C18 1.381(3) . no C18 C19 1.385(3) . no C19 C20 1.391(3) . no C21 C22 1.553(3) . no C21 C29 1.548(3) . no C21 C35 1.550(3) . no C22 C23 1.523(3) . no C24 C25 1.520(4) . no C25 C26 1.523(4) . no C26 C27 1.527(4) . no C27 C28 1.523(3) . no C29 C30 1.376(3) . no C29 C34 1.399(3) . no C30 C31 1.399(4) . no C31 C32 1.378(4) . no C32 C33 1.375(4) . no C33 C34 1.385(3) . no C35 C36 1.398(3) . no C35 C40 1.388(3) . no C36 C37 1.387(4) . no C37 C38 1.387(4) . no C38 C39 1.375(4) . no C39 C40 1.397(3) . no C2 H2A 0.9900 . no C2 H2B 0.9900 . no C3 H3A 0.9900 . no C3 H3B 0.9900 . no C4 H4A 0.9900 . no C4 H4B 0.9900 . no C5 H5A 0.9900 . no C5 H5B 0.9900 . no C6 H6A 0.9900 . no C6 H6B 0.9900 . no C7 H7A 0.9900 . no C7 H7B 0.9900 . no C8 H8A 0.9900 . no C8 H8B 0.9900 . no C10 H10A 0.9500 . no C11 H11A 0.9500 . no C12 H12A 0.9500 . no C13 H13A 0.9500 . no C14 H14A 0.9500 . no C16 H16A 0.9500 . no C17 H17A 0.9500 . no C18 H18A 0.9500 . no C19 H19A 0.9500 . no C20 H20A 0.9500 . no C22 H22A 0.9900 . no C22 H22B 0.9900 . no C23 H23A 0.9900 . no C23 H23B 0.9900 . no C24 H24A 0.9900 . no C24 H24B 0.9900 . no C25 H25A 0.9900 . no C25 H25B 0.9900 . no C26 H26A 0.9900 . no C26 H26B 0.9900 . no C27 H27A 0.9900 . no C27 H27B 0.9900 . no C28 H28A 0.9900 . no C28 H28B 0.9900 . no C30 H30A 0.9500 . no C31 H31A 0.9500 . no C32 H32A 0.9500 . no C33 H33A 0.9500 . no C34 H34A 0.9500 . no C36 H36A 0.9500 . no C37 H37A 0.9500 . no C38 H38A 0.9500 . no C39 H39A 0.9500 . no C40 H40A 0.9500 . no C41 C42 1.383(4) . no C41 C46 1.395(4) . no C41 C47 1.488(4) . no C42 C43 1.385(4) . no C43 C44 1.381(4) . no C44 C45 1.386(4) . no C45 C46 1.385(4) . no C42 H42A 0.9500 . no C43 H43A 0.9500 . no C44 H44A 0.9500 . no C45 H45A 0.9500 . no C46 H46A 0.9500 . no C47 H47A 0.9800 . no C47 H47B 0.9800 . no C47 H47C 0.9800 . 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 O2 119.66(7) . . yes O1 Mg1 O1 82.04(6) . 4_655 yes O1 Mg1 N1 116.70(7) . 4_655 yes O1 Mg1 O2 120.78(7) 4_655 . yes O2 Mg1 N1 116.16(7) . 4_655 yes O1 Mg1 N1 93.83(7) 4_655 4_655 yes Mg1 O1 C1 139.81(12) . . yes Mg1 O1 Mg1 97.50(7) . 4_655 yes Mg1 O1 C1 122.60(12) 4_655 . yes Mg1 O2 C21 158.94(14) . . yes C3 N1 C4 111.18(17) . . yes C3 N1 C8 110.73(16) . . yes Mg1 N1 C3 107.47(12) 4_655 . yes C4 N1 C8 108.82(16) . . yes Mg1 N1 C4 108.23(12) 4_655 . yes Mg1 N1 C8 110.37(13) 4_655 . yes C23 N2 C24 112.07(18) . . yes C23 N2 C28 109.53(17) . . yes C24 N2 C28 110.14(18) . . yes O1 C1 C2 107.63(16) . . yes O1 C1 C9 111.16(16) . . yes O1 C1 C15 109.05(16) . . yes C2 C1 C9 107.34(16) . . no C2 C1 C15 113.68(16) . . no C9 C1 C15 108.01(16) . . no C1 C2 C3 114.81(17) . . no N1 C3 C2 112.76(16) . . yes N1 C4 C5 115.21(18) . . yes C4 C5 C6 111.7(2) . . no C5 C6 C7 109.01(19) . . no C6 C7 C8 110.05(19) . . no N1 C8 C7 114.85(18) . . yes C1 C9 C10 120.6(2) . . no C1 C9 C14 120.82(19) . . no C10 C9 C14 118.6(2) . . no C9 C10 C11 120.0(2) . . no C10 C11 C12 120.7(2) . . no C11 C12 C13 119.7(2) . . no C12 C13 C14 119.8(2) . . no C9 C14 C13 121.2(2) . . no C1 C15 C16 124.29(19) . . no C1 C15 C20 117.89(18) . . no C16 C15 C20 117.80(19) . . no C15 C16 C17 121.1(2) . . no C16 C17 C18 120.1(2) . . no C17 C18 C19 120.0(2) . . no C18 C19 C20 119.5(2) . . no C15 C20 C19 121.4(2) . . no O2 C21 C22 109.56(17) . . yes O2 C21 C29 111.11(17) . . yes O2 C21 C35 108.86(17) . . yes C22 C21 C29 106.90(17) . . no C22 C21 C35 112.07(17) . . no C29 C21 C35 108.35(17) . . no C21 C22 C23 112.04(17) . . no N2 C23 C22 113.59(18) . . yes N2 C24 C25 111.4(2) . . yes C24 C25 C26 111.0(2) . . no C25 C26 C27 109.8(2) . . no C26 C27 C28 110.0(2) . . no N2 C28 C27 111.49(19) . . yes C21 C29 C30 122.1(2) . . no C21 C29 C34 120.0(2) . . no C30 C29 C34 117.9(2) . . no C29 C30 C31 120.4(2) . . no C30 C31 C32 121.1(3) . . no C31 C32 C33 118.8(2) . . no C32 C33 C34 120.4(2) . . no C29 C34 C33 121.4(2) . . no C21 C35 C36 117.7(2) . . no C21 C35 C40 124.5(2) . . no C36 C35 C40 117.7(2) . . no C35 C36 C37 121.2(2) . . no C36 C37 C38 120.4(2) . . no C37 C38 C39 119.3(2) . . no C38 C39 C40 120.4(2) . . no C35 C40 C39 121.1(2) . . no C1 C2 H2A 109.00 . . no C1 C2 H2B 109.00 . . no C3 C2 H2A 109.00 . . no C3 C2 H2B 109.00 . . no H2A C2 H2B 108.00 . . no N1 C3 H3A 109.00 . . no N1 C3 H3B 109.00 . . no C2 C3 H3A 109.00 . . no C2 C3 H3B 109.00 . . no H3A C3 H3B 108.00 . . no N1 C4 H4A 108.00 . . no N1 C4 H4B 108.00 . . no C5 C4 H4A 109.00 . . no C5 C4 H4B 108.00 . . no H4A C4 H4B 108.00 . . no C4 C5 H5A 109.00 . . no C4 C5 H5B 109.00 . . no C6 C5 H5A 109.00 . . no C6 C5 H5B 109.00 . . no H5A C5 H5B 108.00 . . no C5 C6 H6A 110.00 . . no C5 C6 H6B 110.00 . . no C7 C6 H6A 110.00 . . no C7 C6 H6B 110.00 . . no H6A C6 H6B 108.00 . . no C6 C7 H7A 110.00 . . no C6 C7 H7B 110.00 . . no C8 C7 H7A 110.00 . . no C8 C7 H7B 110.00 . . no H7A C7 H7B 108.00 . . no N1 C8 H8A 109.00 . . no N1 C8 H8B 109.00 . . no C7 C8 H8A 109.00 . . no C7 C8 H8B 109.00 . . no H8A C8 H8B 108.00 . . no C9 C10 H10A 120.00 . . no C11 C10 H10A 120.00 . . no C10 C11 H11A 120.00 . . no C12 C11 H11A 120.00 . . no C11 C12 H12A 120.00 . . no C13 C12 H12A 120.00 . . no C12 C13 H13A 120.00 . . no C14 C13 H13A 120.00 . . no C9 C14 H14A 119.00 . . no C13 C14 H14A 119.00 . . no C15 C16 H16A 119.00 . . no C17 C16 H16A 119.00 . . no C16 C17 H17A 120.00 . . no C18 C17 H17A 120.00 . . no C17 C18 H18A 120.00 . . no C19 C18 H18A 120.00 . . no C18 C19 H19A 120.00 . . no C20 C19 H19A 120.00 . . no C15 C20 H20A 119.00 . . no C19 C20 H20A 119.00 . . no C21 C22 H22A 109.00 . . no C21 C22 H22B 109.00 . . no C23 C22 H22A 109.00 . . no C23 C22 H22B 109.00 . . no H22A C22 H22B 108.00 . . no N2 C23 H23A 109.00 . . no N2 C23 H23B 109.00 . . no C22 C23 H23A 109.00 . . no C22 C23 H23B 109.00 . . no H23A C23 H23B 108.00 . . no N2 C24 H24A 109.00 . . no N2 C24 H24B 109.00 . . no C25 C24 H24A 109.00 . . no C25 C24 H24B 109.00 . . no H24A C24 H24B 108.00 . . no C24 C25 H25A 109.00 . . no C24 C25 H25B 109.00 . . no C26 C25 H25A 109.00 . . no C26 C25 H25B 110.00 . . no H25A C25 H25B 108.00 . . no C25 C26 H26A 110.00 . . no C25 C26 H26B 110.00 . . no C27 C26 H26A 110.00 . . no C27 C26 H26B 110.00 . . no H26A C26 H26B 108.00 . . no C26 C27 H27A 110.00 . . no C26 C27 H27B 110.00 . . no C28 C27 H27A 110.00 . . no C28 C27 H27B 110.00 . . no H27A C27 H27B 108.00 . . no N2 C28 H28A 109.00 . . no N2 C28 H28B 109.00 . . no C27 C28 H28A 109.00 . . no C27 C28 H28B 109.00 . . no H28A C28 H28B 108.00 . . no C29 C30 H30A 120.00 . . no C31 C30 H30A 120.00 . . no C30 C31 H31A 119.00 . . no C32 C31 H31A 119.00 . . no C31 C32 H32A 121.00 . . no C33 C32 H32A 121.00 . . no C32 C33 H33A 120.00 . . no C34 C33 H33A 120.00 . . no C29 C34 H34A 119.00 . . no C33 C34 H34A 119.00 . . no C35 C36 H36A 119.00 . . no C37 C36 H36A 119.00 . . no C36 C37 H37A 120.00 . . no C38 C37 H37A 120.00 . . no C37 C38 H38A 120.00 . . no C39 C38 H38A 120.00 . . no C38 C39 H39A 120.00 . . no C40 C39 H39A 120.00 . . no C35 C40 H40A 120.00 . . no C39 C40 H40A 119.00 . . no C42 C41 C46 117.8(3) . . no C42 C41 C47 121.7(3) . . no C46 C41 C47 120.5(3) . . no C41 C42 C43 121.4(3) . . no C42 C43 C44 120.4(3) . . no C43 C44 C45 118.9(3) . . no C44 C45 C46 120.5(3) . . no C41 C46 C45 120.9(3) . . no C41 C42 H42A 119.00 . . no C43 C42 H42A 119.00 . . no C42 C43 H43A 120.00 . . no C44 C43 H43A 120.00 . . no C43 C44 H44A 121.00 . . no C45 C44 H44A 121.00 . . no C44 C45 H45A 120.00 . . no C46 C45 H45A 120.00 . . no C41 C46 H46A 119.00 . . no C45 C46 H46A 120.00 . . no C41 C47 H47A 109.00 . . no C41 C47 H47B 109.00 . . no C41 C47 H47C 109.00 . . no H47A C47 H47B 109.00 . . no H47A C47 H47C 110.00 . . no H47B C47 H47C 109.00 . . 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 O2 Mg1 O1 C1 -69.9(2) . . . . no O2 Mg1 O1 Mg1 113.72(8) . . . 4_655 no O1 Mg1 O1 C1 169.07(18) 4_655 . . . no O1 Mg1 O1 Mg1 -7.28(6) 4_655 . . 4_655 no N1 Mg1 O1 C1 78.77(19) 4_655 . . . no N1 Mg1 O1 Mg1 -97.58(8) 4_655 . . 4_655 no O1 Mg1 O2 C21 139.6(4) . . . . no O1 Mg1 O2 C21 -121.5(4) 4_655 . . . no N1 Mg1 O2 C21 -9.3(4) 4_655 . . . no O1 Mg1 O1 Mg1 7.38(6) . . 4_655 4_655 no O1 Mg1 O1 C1 -169.82(14) . . 4_655 4_655 no O2 Mg1 O1 Mg1 -112.50(8) . . 4_655 4_655 no O2 Mg1 O1 C1 70.30(15) . . 4_655 4_655 no O1 Mg1 N1 C3 99.70(13) . . 4_655 4_655 no O1 Mg1 N1 C4 -140.14(13) . . 4_655 4_655 no O1 Mg1 N1 C8 -21.15(15) . . 4_655 4_655 no O2 Mg1 N1 C3 -110.50(13) . . 4_655 4_655 no O2 Mg1 N1 C4 9.67(16) . . 4_655 4_655 no O2 Mg1 N1 C8 128.66(13) . . 4_655 4_655 no Mg1 O1 C1 C2 -151.43(14) . . . . no Mg1 O1 C1 C9 91.3(2) . . . . no Mg1 O1 C1 C15 -27.7(3) . . . . no Mg1 O1 C1 C2 24.3(2) 4_655 . . . no Mg1 O1 C1 C9 -93.01(17) 4_655 . . . no Mg1 O1 C1 C15 148.02(12) 4_655 . . . no Mg1 O2 C21 C22 -75.6(4) . . . . no Mg1 O2 C21 C29 166.5(3) . . . . no Mg1 O2 C21 C35 47.3(5) . . . . no C4 N1 C3 C2 -80.9(2) . . . . no C8 N1 C3 C2 158.03(17) . . . . no Mg1 N1 C3 C2 37.42(19) 4_655 . . . no C3 N1 C4 C5 -71.7(2) . . . . no C8 N1 C4 C5 50.5(2) . . . . no Mg1 N1 C4 C5 170.48(16) 4_655 . . . no C3 N1 C8 C7 69.7(2) . . . . no C4 N1 C8 C7 -52.8(2) . . . . no Mg1 N1 C8 C7 -171.44(15) 4_655 . . . no C24 N2 C23 C22 68.2(2) . . . . no C28 N2 C23 C22 -169.27(18) . . . . no C23 N2 C24 C25 -178.61(19) . . . . no C28 N2 C24 C25 59.2(3) . . . . no C23 N2 C28 C27 176.10(18) . . . . no C24 N2 C28 C27 -60.2(2) . . . . no O1 C1 C2 C3 49.4(2) . . . . no C9 C1 C2 C3 169.09(17) . . . . no C15 C1 C2 C3 -71.5(2) . . . . no O1 C1 C9 C10 11.5(3) . . . . no O1 C1 C9 C14 -170.39(18) . . . . no C2 C1 C9 C10 -106.0(2) . . . . no C2 C1 C9 C14 72.2(2) . . . . no C15 C1 C9 C10 131.1(2) . . . . no C15 C1 C9 C14 -50.8(2) . . . . no O1 C1 C15 C16 -124.1(2) . . . . no O1 C1 C15 C20 57.5(2) . . . . no C2 C1 C15 C16 -4.0(3) . . . . no C2 C1 C15 C20 177.61(19) . . . . no C9 C1 C15 C16 115.0(2) . . . . no C9 C1 C15 C20 -63.4(2) . . . . no C1 C2 C3 N1 -88.7(2) . . . . no N1 C4 C5 C6 -53.6(3) . . . . no C4 C5 C6 C7 54.8(2) . . . . no C5 C6 C7 C8 -56.2(3) . . . . no C6 C7 C8 N1 57.9(3) . . . . no C1 C9 C10 C11 177.0(2) . . . . no C14 C9 C10 C11 -1.2(3) . . . . no C1 C9 C14 C13 -177.8(2) . . . . no C10 C9 C14 C13 0.4(3) . . . . no C9 C10 C11 C12 1.4(4) . . . . no C10 C11 C12 C13 -0.7(4) . . . . no C11 C12 C13 C14 -0.1(4) . . . . no C12 C13 C14 C9 0.2(3) . . . . no C1 C15 C16 C17 179.0(2) . . . . no C20 C15 C16 C17 -2.5(3) . . . . no C1 C15 C20 C19 -179.6(2) . . . . no C16 C15 C20 C19 1.9(3) . . . . no C15 C16 C17 C18 1.3(4) . . . . no C16 C17 C18 C19 0.7(4) . . . . no C17 C18 C19 C20 -1.3(4) . . . . no C18 C19 C20 C15 0.0(3) . . . . no O2 C21 C22 C23 -66.2(2) . . . . no C29 C21 C22 C23 54.3(2) . . . . no C35 C21 C22 C23 172.83(17) . . . . no O2 C21 C29 C30 7.0(3) . . . . no O2 C21 C29 C34 -176.0(2) . . . . no C22 C21 C29 C30 -112.5(2) . . . . no C22 C21 C29 C34 64.5(3) . . . . no C35 C21 C29 C30 126.5(2) . . . . no C35 C21 C29 C34 -56.4(3) . . . . no O2 C21 C35 C36 62.5(2) . . . . no O2 C21 C35 C40 -113.6(2) . . . . no C22 C21 C35 C36 -176.17(18) . . . . no C22 C21 C35 C40 7.7(3) . . . . no C29 C21 C35 C36 -58.5(2) . . . . no C29 C21 C35 C40 125.4(2) . . . . no C21 C22 C23 N2 154.29(18) . . . . no N2 C24 C25 C26 -56.7(3) . . . . no C24 C25 C26 C27 53.8(3) . . . . no C25 C26 C27 C28 -54.1(3) . . . . no C26 C27 C28 N2 58.0(3) . . . . no C21 C29 C30 C31 176.6(2) . . . . no C34 C29 C30 C31 -0.5(4) . . . . no C21 C29 C34 C33 -176.4(2) . . . . no C30 C29 C34 C33 0.8(4) . . . . no C29 C30 C31 C32 -0.2(4) . . . . no C30 C31 C32 C33 0.8(4) . . . . no C31 C32 C33 C34 -0.6(4) . . . . no C32 C33 C34 C29 -0.2(4) . . . . no C21 C35 C36 C37 -175.1(2) . . . . no C40 C35 C36 C37 1.2(3) . . . . no C21 C35 C40 C39 174.5(2) . . . . no C36 C35 C40 C39 -1.6(3) . . . . no C35 C36 C37 C38 0.0(4) . . . . no C36 C37 C38 C39 -0.9(4) . . . . no C37 C38 C39 C40 0.5(4) . . . . no C38 C39 C40 C35 0.8(4) . . . . no C46 C41 C42 C43 -0.5(4) . . . . no C47 C41 C42 C43 -179.8(3) . . . . no C42 C41 C46 C45 -0.2(4) . . . . no C47 C41 C46 C45 179.0(3) . . . . no C41 C42 C43 C44 1.5(4) . . . . no C42 C43 C44 C45 -1.8(4) . . . . no C43 C44 C45 C46 1.0(4) . . . . no C44 C45 C46 C41 0.0(4) . . . . no _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.281 _refine_diff_density_min -0.245 _refine_diff_density_rms 0.055 #===END_OF_CIF_FILE