# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2010 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_Mg-MOF-1 _database_code_depnum_ccdc_archive 'CCDC 772894' #TrackingRef 'Mg-MOF-1and2.cif.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Mg-MOF-1 _chemical_melting_point ? _chemical_formula_moiety 'C7 H3 Mg N O5 ' _chemical_formula_sum 'C7 H3 Mg N O5' _chemical_formula_weight 205.41 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 Hexagonal _symmetry_space_group_name_H-M P6122 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/6' '-y, x-y, z+1/3' '-x, -y, z+1/2' '-x+y, -x, z+2/3' 'y, -x+y, z+5/6' '-y, -x, -z+5/6' 'x-y, -y, -z' 'x, x-y, -z+1/6' 'y, x, -z+1/3' '-x+y, y, -z+1/2' '-x, -x+y, -z+2/3' _cell_length_a 11.4858(17) _cell_length_b 11.4858(17) _cell_length_c 14.756(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1685.9(5) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6231 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 25.97 _exptl_crystal_description Prismic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 624 _exptl_absorpt_coefficient_mu 0.153 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9486 _exptl_absorpt_correction_T_max 0.9653 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-58' _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 16416 _diffrn_reflns_av_R_equivalents 0.0614 _diffrn_reflns_av_sigmaI/netI 0.0202 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1000 _reflns_number_gt 987 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.1483P)^2^+2.8867P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.1(1) _refine_ls_number_reflns 1000 _refine_ls_number_parameters 68 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0752 _refine_ls_wR_factor_ref 0.2337 _refine_ls_wR_factor_gt 0.2331 _refine_ls_goodness_of_fit_ref 1.237 _refine_ls_restrained_S_all 1.237 _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 0.19347(10) -0.19347(10) 0.4167 0.0118(6) Uani 1 2 d S . . O1 O 0.3664(3) -0.0223(3) 0.3871(2) 0.0215(9) Uani 1 1 d . . . O2 O 0.3986(4) 0.1722(4) 0.4433(2) 0.0223(9) Uani 1 1 d . . . O3 O 0.0890(3) -0.0890(3) 0.4167 0.0369(15) Uani 1 2 d S . . N1 N 0.6932(3) 0.3865(6) 0.2500 0.0190(13) Uani 1 2 d S . . C1 C 0.4208(5) 0.1028(5) 0.3876(3) 0.0160(10) Uani 1 1 d . . . C2 C 0.5234(5) 0.1775(5) 0.3140(3) 0.0183(11) Uani 1 1 d . . . C3 C 0.5532(3) 0.1064(7) 0.2500 0.0203(14) Uani 1 2 d S . . H3 H 0.5069 0.0137 0.2500 0.06(3) Uiso 1 2 d SR . . C4 C 0.5922(5) 0.3158(5) 0.3087(3) 0.0195(12) Uani 1 1 d . . . H4 H 0.5675 0.3630 0.3480 0.019(14) 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 0.0116(8) 0.0116(8) 0.0105(10) 0.0003(7) 0.0003(7) 0.0045(9) O1 0.0209(18) 0.0151(18) 0.0197(17) -0.0005(14) 0.0051(13) 0.0024(15) O2 0.033(2) 0.0249(18) 0.0130(16) 0.0022(14) 0.0074(15) 0.0171(17) O3 0.053(3) 0.053(3) 0.028(3) -0.008(2) -0.008(2) 0.043(3) N1 0.024(2) 0.014(3) 0.016(3) 0.000 0.003(2) 0.0068(13) C1 0.016(2) 0.017(2) 0.0120(19) -0.0016(18) -0.0027(18) 0.0057(19) C2 0.022(2) 0.020(2) 0.012(2) 0.0007(19) 0.0040(19) 0.010(2) C3 0.026(3) 0.015(3) 0.016(3) 0.000 0.003(2) 0.0074(16) C4 0.023(2) 0.022(3) 0.015(2) -0.0034(19) 0.004(2) 0.012(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 2.024(3) 7 ? Mg1 O1 2.024(3) . ? Mg1 O3 2.078(6) . ? Mg1 O2 2.092(3) 8_556 ? Mg1 O2 2.092(3) 6_554 ? Mg1 N1 2.254(6) 2_545 ? O1 C1 1.248(6) . ? O2 C1 1.258(6) . ? O2 Mg1 2.092(3) 2 ? N1 C4 1.347(6) . ? N1 C4 1.347(6) 11_655 ? N1 Mg1 2.254(6) 6_664 ? C1 C2 1.515(6) . ? C2 C4 1.377(7) . ? C2 C3 1.398(6) . ? C3 C2 1.398(6) 11_655 ? C3 H3 0.9221 . ? C4 H4 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 O1 Mg1 O1 179.0(2) 7 . ? O1 Mg1 O3 90.51(12) 7 . ? O1 Mg1 O3 90.51(12) . . ? O1 Mg1 O2 86.09(13) 7 8_556 ? O1 Mg1 O2 93.86(13) . 8_556 ? O3 Mg1 O2 93.17(12) . 8_556 ? O1 Mg1 O2 93.86(13) 7 6_554 ? O1 Mg1 O2 86.09(13) . 6_554 ? O3 Mg1 O2 93.17(12) . 6_554 ? O2 Mg1 O2 173.7(2) 8_556 6_554 ? O1 Mg1 N1 89.49(12) 7 2_545 ? O1 Mg1 N1 89.49(12) . 2_545 ? O3 Mg1 N1 180.0 . 2_545 ? O2 Mg1 N1 86.83(12) 8_556 2_545 ? O2 Mg1 N1 86.83(12) 6_554 2_545 ? C1 O1 Mg1 143.2(3) . . ? C1 O2 Mg1 139.9(3) . 2 ? C4 N1 C4 117.0(6) . 11_655 ? C4 N1 Mg1 121.5(3) . 6_664 ? C4 N1 Mg1 121.5(3) 11_655 6_664 ? O1 C1 O2 126.2(4) . . ? O1 C1 C2 116.6(4) . . ? O2 C1 C2 117.2(4) . . ? C4 C2 C3 117.9(4) . . ? C4 C2 C1 122.0(4) . . ? C3 C2 C1 120.1(5) . . ? C2 C3 C2 119.2(6) . 11_655 ? C2 C3 H3 120.4 . . ? C2 C3 H3 120.4 11_655 . ? N1 C4 C2 123.8(5) . . ? N1 C4 H4 118.1 . . ? C2 C4 H4 118.1 . . ? 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 O1 C1 -162.2(5) 7 . . . ? O3 Mg1 O1 C1 17.9(5) . . . . ? O2 Mg1 O1 C1 -75.4(5) 8_556 . . . ? O2 Mg1 O1 C1 111.0(5) 6_554 . . . ? N1 Mg1 O1 C1 -162.1(5) 2_545 . . . ? Mg1 O1 C1 O2 32.1(8) . . . . ? Mg1 O1 C1 C2 -147.9(4) . . . . ? Mg1 O2 C1 O1 49.8(8) 2 . . . ? Mg1 O2 C1 C2 -130.2(5) 2 . . . ? O1 C1 C2 C4 -178.5(5) . . . . ? O2 C1 C2 C4 1.4(7) . . . . ? O1 C1 C2 C3 -0.2(6) . . . . ? O2 C1 C2 C3 179.8(4) . . . . ? C4 C2 C3 C2 2.4(3) . . . 11_655 ? C1 C2 C3 C2 -176.0(5) . . . 11_655 ? C4 N1 C4 C2 2.7(4) 11_655 . . . ? Mg1 N1 C4 C2 -177.3(4) 6_664 . . . ? C3 C2 C4 N1 -5.1(7) . . . . ? C1 C2 C4 N1 173.2(4) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.883 _refine_diff_density_min -0.556 _refine_diff_density_rms 0.215 data_Mg-MOF-2 _database_code_depnum_ccdc_archive 'CCDC 772895' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Mg-MOF-2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H18 Mg2 N2 O14' _chemical_formula_weight 486.92 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' 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_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 7.9273(18) _cell_length_b 12.057(3) _cell_length_c 20.301(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1940.4(8) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 5750 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 27.98 _exptl_crystal_description Prismic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.667 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1008 _exptl_absorpt_coefficient_mu 0.205 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.961 _exptl_absorpt_correction_T_max 0.974 _exptl_absorpt_process_details 'Blessing, Acta Cryst. (1995) A51 33-58' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20532 _diffrn_reflns_av_R_equivalents 0.1045 _diffrn_reflns_av_sigmaI/netI 0.0429 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 28.36 _reflns_number_total 2340 _reflns_number_gt 2199 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.1003P)^2^+2.0753P] 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 2340 _refine_ls_number_parameters 145 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0483 _refine_ls_R_factor_gt 0.0461 _refine_ls_wR_factor_ref 0.1324 _refine_ls_wR_factor_gt 0.1299 _refine_ls_goodness_of_fit_ref 0.816 _refine_ls_restrained_S_all 0.816 _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 0.08038(7) 0.39821(4) 0.04314(2) 0.01843(18) Uani 1 1 d . . . O1 O 0.10289(17) 0.47955(11) 0.39672(6) 0.0302(3) Uani 1 1 d . . . O2 O -0.0105(4) 0.63394(16) 0.35841(7) 0.0769(8) Uani 1 1 d . . . O3 O -0.0983(3) 0.69222(14) 0.12082(7) 0.0642(6) Uani 1 1 d . . . O4 O -0.00860(15) 0.56164(9) 0.05149(5) 0.0225(3) Uani 1 1 d . . . O5 O 0.1559(2) 0.23883(11) 0.04665(7) 0.0409(4) Uani 1 1 d . . . H5A H 0.1159 0.1914 0.0771 0.061 Uiso 1 1 d . . . H5B H 0.2211 0.2050 0.0213 0.061 Uiso 1 1 d . . . O6 O -0.15907(15) 0.33644(9) 0.06627(6) 0.0256(3) Uani 1 1 d . . . H6A H -0.2410 0.3781 0.0803 0.038 Uiso 1 1 d . . . H6B H -0.1703 0.2795 0.0858 0.038 Uiso 1 1 d . . . O7 O 0.32142(16) 0.44067(13) 0.01935(6) 0.0348(3) Uani 1 1 d . . . H7A H 0.4106 0.4399 0.0460 0.052 Uiso 1 1 d . . . H7B H 0.3548 0.4520 -0.0198 0.052 Uiso 1 1 d . . . N1 N 0.11328(18) 0.43867(11) 0.14904(6) 0.0215(3) Uani 1 1 d . . . C6 C 0.0453(2) 0.53726(13) 0.16496(7) 0.0213(3) Uani 1 1 d . . . C7 C 0.0307(2) 0.57402(13) 0.22941(7) 0.0249(3) Uani 1 1 d . . . H7 H -0.0145 0.6435 0.2385 0.030 Uiso 1 1 calc R . . C8 C 0.0845(2) 0.50540(13) 0.28013(7) 0.0229(3) Uani 1 1 d . . . C9 C 0.1542(2) 0.40369(13) 0.26438(8) 0.0265(4) Uani 1 1 d . . . H9 H 0.1914 0.3560 0.2973 0.032 Uiso 1 1 calc R . . C10 C 0.1678(2) 0.37394(14) 0.19830(8) 0.0262(4) Uani 1 1 d . . . H10 H 0.2170 0.3061 0.1879 0.031 Uiso 1 1 calc R . . C11 C 0.0575(3) 0.54348(15) 0.35075(8) 0.0307(4) Uani 1 1 d . . . C12 C -0.0259(3) 0.60581(14) 0.10884(8) 0.0284(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0262(3) 0.0164(3) 0.0127(3) 0.00055(17) 0.00087(18) -0.00005(18) O1 0.0433(7) 0.0339(7) 0.0134(5) 0.0002(5) -0.0031(5) 0.0045(5) O2 0.160(2) 0.0531(10) 0.0178(7) -0.0011(7) 0.0095(10) 0.0594(13) O3 0.1313(17) 0.0382(8) 0.0229(7) -0.0077(6) -0.0176(8) 0.0462(10) O4 0.0367(6) 0.0184(5) 0.0124(5) 0.0003(4) -0.0014(4) 0.0007(4) O5 0.0589(9) 0.0226(6) 0.0412(8) 0.0074(5) 0.0274(7) 0.0117(6) O6 0.0319(6) 0.0202(5) 0.0248(6) 0.0025(4) 0.0043(5) -0.0042(4) O7 0.0278(6) 0.0560(9) 0.0207(6) 0.0094(6) -0.0002(5) -0.0087(6) N1 0.0304(7) 0.0192(6) 0.0149(6) -0.0005(5) 0.0004(5) 0.0016(5) C6 0.0311(8) 0.0186(7) 0.0141(7) -0.0004(5) -0.0013(5) 0.0020(6) C7 0.0386(9) 0.0216(7) 0.0145(7) -0.0026(5) -0.0010(6) 0.0064(6) C8 0.0317(8) 0.0243(7) 0.0128(7) -0.0016(6) -0.0004(6) 0.0012(6) C9 0.0382(9) 0.0244(8) 0.0168(7) 0.0014(5) -0.0036(6) 0.0048(6) C10 0.0392(9) 0.0214(7) 0.0179(7) -0.0015(6) -0.0019(6) 0.0079(6) C11 0.0504(10) 0.0289(8) 0.0128(7) -0.0024(6) 0.0002(7) 0.0077(8) C12 0.0484(10) 0.0222(8) 0.0148(7) -0.0005(6) -0.0044(7) 0.0070(7) _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 O5 2.0141(15) . ? Mg1 O7 2.0363(14) . ? Mg1 O4 2.0612(12) 5_565 ? Mg1 O6 2.0924(13) . ? Mg1 O4 2.0998(13) . ? Mg1 N1 2.2199(14) . ? Mg1 Mg1 3.2737(11) 5_565 ? O1 C11 1.263(2) . ? O2 C11 1.227(3) . ? O3 C12 1.214(2) . ? O4 C12 1.288(2) . ? O4 Mg1 2.0612(12) 5_565 ? O5 H5A 0.8999 . ? O5 H5B 0.8355 . ? O6 H6A 0.8690 . ? O6 H6B 0.7978 . ? O7 H7A 0.8903 . ? O7 H7B 0.8488 . ? N1 C10 1.340(2) . ? N1 C6 1.345(2) . ? C6 C7 1.386(2) . ? C6 C12 1.516(2) . ? C7 C8 1.388(2) . ? C7 H7 0.9300 . ? C8 C9 1.382(2) . ? C8 C11 1.520(2) . ? C9 C10 1.393(2) . ? C9 H9 0.9300 . ? C10 H10 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 O5 Mg1 O7 88.24(7) . . ? O5 Mg1 O4 109.83(6) . 5_565 ? O7 Mg1 O4 88.79(5) . 5_565 ? O5 Mg1 O6 85.54(6) . . ? O7 Mg1 O6 173.71(6) . . ? O4 Mg1 O6 92.43(5) 5_565 . ? O5 Mg1 O4 172.93(5) . . ? O7 Mg1 O4 95.65(6) . . ? O4 Mg1 O4 76.24(5) 5_565 . ? O6 Mg1 O4 90.64(5) . . ? O5 Mg1 N1 98.07(6) . . ? O7 Mg1 N1 93.68(6) . . ? O4 Mg1 N1 152.06(5) 5_565 . ? O6 Mg1 N1 88.14(5) . . ? O4 Mg1 N1 75.82(5) . . ? O5 Mg1 Mg1 148.22(5) . 5_565 ? O7 Mg1 Mg1 92.86(5) . 5_565 ? O4 Mg1 Mg1 38.53(3) 5_565 5_565 ? O6 Mg1 Mg1 91.94(4) . 5_565 ? O4 Mg1 Mg1 37.70(3) . 5_565 ? N1 Mg1 Mg1 113.52(4) . 5_565 ? C12 O4 Mg1 135.75(11) . 5_565 ? C12 O4 Mg1 119.79(10) . . ? Mg1 O4 Mg1 103.76(5) 5_565 . ? Mg1 O5 H5A 121.7 . . ? Mg1 O5 H5B 128.9 . . ? H5A O5 H5B 109.3 . . ? Mg1 O6 H6A 123.1 . . ? Mg1 O6 H6B 121.3 . . ? H6A O6 H6B 104.5 . . ? Mg1 O7 H7A 126.8 . . ? Mg1 O7 H7B 123.7 . . ? H7A O7 H7B 108.9 . . ? C10 N1 C6 117.70(13) . . ? C10 N1 Mg1 129.24(11) . . ? C6 N1 Mg1 112.33(10) . . ? N1 C6 C7 122.88(14) . . ? N1 C6 C12 116.77(13) . . ? C7 C6 C12 120.26(14) . . ? C6 C7 C8 118.94(14) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C9 C8 C7 118.69(14) . . ? C9 C8 C11 122.83(15) . . ? C7 C8 C11 118.43(14) . . ? C8 C9 C10 118.83(15) . . ? C8 C9 H9 120.6 . . ? C10 C9 H9 120.6 . . ? N1 C10 C9 122.94(15) . . ? N1 C10 H10 118.5 . . ? C9 C10 H10 118.5 . . ? O2 C11 O1 125.04(16) . . ? O2 C11 C8 116.75(15) . . ? O1 C11 C8 118.20(15) . . ? O3 C12 O4 125.89(16) . . ? O3 C12 C6 119.54(16) . . ? O4 C12 C6 114.49(14) . . ? 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 O5 Mg1 O4 C12 22.3(6) . . . . ? O7 Mg1 O4 C12 -100.76(14) . . . . ? O4 Mg1 O4 C12 171.88(16) 5_565 . . . ? O6 Mg1 O4 C12 79.53(14) . . . . ? N1 Mg1 O4 C12 -8.38(14) . . . . ? Mg1 Mg1 O4 C12 171.88(16) 5_565 . . . ? O5 Mg1 O4 Mg1 -149.6(5) . . . 5_565 ? O7 Mg1 O4 Mg1 87.36(6) . . . 5_565 ? O4 Mg1 O4 Mg1 0.0 5_565 . . 5_565 ? O6 Mg1 O4 Mg1 -92.34(6) . . . 5_565 ? N1 Mg1 O4 Mg1 179.74(7) . . . 5_565 ? O5 Mg1 N1 C10 0.22(16) . . . . ? O7 Mg1 N1 C10 -88.52(16) . . . . ? O4 Mg1 N1 C10 177.11(14) 5_565 . . . ? O6 Mg1 N1 C10 85.45(16) . . . . ? O4 Mg1 N1 C10 176.58(16) . . . . ? Mg1 Mg1 N1 C10 176.75(14) 5_565 . . . ? O5 Mg1 N1 C6 -169.59(12) . . . . ? O7 Mg1 N1 C6 101.67(12) . . . . ? O4 Mg1 N1 C6 7.30(19) 5_565 . . . ? O6 Mg1 N1 C6 -84.36(11) . . . . ? O4 Mg1 N1 C6 6.77(11) . . . . ? Mg1 Mg1 N1 C6 6.94(12) 5_565 . . . ? C10 N1 C6 C7 0.4(2) . . . . ? Mg1 N1 C6 C7 171.49(14) . . . . ? C10 N1 C6 C12 -176.15(16) . . . . ? Mg1 N1 C6 C12 -5.05(18) . . . . ? N1 C6 C7 C8 -1.7(3) . . . . ? C12 C6 C7 C8 174.78(16) . . . . ? C6 C7 C8 C9 1.4(3) . . . . ? C6 C7 C8 C11 -176.11(16) . . . . ? C7 C8 C9 C10 0.0(3) . . . . ? C11 C8 C9 C10 177.40(17) . . . . ? C6 N1 C10 C9 1.1(3) . . . . ? Mg1 N1 C10 C9 -168.23(13) . . . . ? C8 C9 C10 N1 -1.3(3) . . . . ? C9 C8 C11 O2 -177.7(2) . . . . ? C7 C8 C11 O2 -0.3(3) . . . . ? C9 C8 C11 O1 0.9(3) . . . . ? C7 C8 C11 O1 178.26(17) . . . . ? Mg1 O4 C12 O3 0.1(3) 5_565 . . . ? Mg1 O4 C12 O3 -168.5(2) . . . . ? Mg1 O4 C12 C6 176.86(11) 5_565 . . . ? Mg1 O4 C12 C6 8.2(2) . . . . ? N1 C6 C12 O3 175.4(2) . . . . ? C7 C6 C12 O3 -1.3(3) . . . . ? N1 C6 C12 O4 -1.6(2) . . . . ? C7 C6 C12 O4 -178.22(16) . . . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 0.544 _refine_diff_density_min -0.342 _refine_diff_density_rms 0.085