# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_q6_mg_etoh100 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H84 Cl4 Mg2 N24 O36' _chemical_formula_weight 1619.62 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ' orthorhombic' _symmetry_space_group_name_H-M 'P m m n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y, -z' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x-1/2, y, z' 'x, -y-1/2, z' _cell_length_a 10.4811(4) _cell_length_b 14.5008(5) _cell_length_c 21.9334(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3333.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2979 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 71.74 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1594.4 _exptl_absorpt_coefficient_mu 2.786 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.461 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.2974 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8001 _diffrn_reflns_av_R_equivalents 0.0269 _diffrn_reflns_av_sigmaI/netI 0.0338 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 71.74 _reflns_number_total 3500 _reflns_number_gt 2797 _reflns_threshold_expression >2\s(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.1807P)^2^+5.0359P] 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 3500 _refine_ls_number_parameters 349 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1037 _refine_ls_R_factor_gt 0.0878 _refine_ls_wR_factor_ref 0.2644 _refine_ls_wR_factor_gt 0.2471 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.7500 0.5002(2) 1.21156(13) 0.0228(8) Uani 0.542(5) 2 d SP . 1 O2 O 0.5462(19) 0.4984(9) 1.2058(8) 0.032(2) Uani 0.542(5) 1 d P . 1 O1W O 0.7500 0.4387(9) 1.1283(9) 0.023(3) Uani 0.542(5) 2 d SP . 1 O2W O 0.7500 0.6355(11) 1.1664(6) 0.034(4) Uani 0.542(5) 2 d SP . 1 O3W O 0.7500 0.5729(7) 1.2940(5) 0.0301(19) Uani 0.542(5) 2 d SP . 1 O4W O 0.7500 0.3831(5) 1.2639(3) 0.0333(16) Uani 0.542(5) 2 d SP . 1 O6W O 0.5623(15) 0.2839(10) 1.2182(7) 0.027(3) Uiso 0.1626(16) 1 d P . 1 O6WB O 0.4075(17) 0.2500 1.2142(8) 0.033(4) Uiso 0.217(2) 2 d SP . 1 O9W O 0.7500 0.6930(9) 1.3697(5) 0.081(4) Uani 0.542(5) 2 d SP . 1 O11W O 0.7500 0.5125(12) 1.4105(6) 0.124(6) Uani 0.542(5) 2 d SP . 1 O12W O 0.7500 0.3478(15) 1.4665(10) 0.089(5) Uiso 0.379(4) 2 d SP . 1 O12A O 0.7500 0.314(4) 1.416(3) 0.113(17) Uiso 0.1626(16) 2 d SP . 1 O13W O 0.552(2) 0.7500 1.3314(9) 0.144(8) Uani 0.542(5) 2 d SP . 1 Mg2 Mg 0.6244(5) 0.3674(3) 1.1485(2) 0.0246(12) Uani 0.229(3) 1 d P . 2 O2A O 0.532(2) 0.4755(10) 1.1965(9) 0.036(3) Uani 0.458(5) 1 d P . 2 O1WA O 0.7500 0.4683(11) 1.1220(11) 0.025(3) Uani 0.458(5) 2 d SP . 2 O4WA O 0.6926(11) 0.3377(11) 1.2292(6) 0.111(5) Uani 0.458(5) 1 d P . 2 O5WA O 0.7500 0.2709(4) 1.1070(3) 0.024(2) Uani 0.458(5) 2 d SP . 2 O6WA O 0.4681(13) 0.2500 1.1566(6) 0.123(9) Uani 0.458(5) 2 d SP . 2 O2WA O 0.7500 0.6199(16) 1.1799(12) 0.057(7) Uani 0.458(5) 2 d SP . 2 O3WA O 0.7500 0.550(2) 1.3086(12) 0.120(12) Uani 0.458(5) 2 d SP . 2 O7WA O 0.2500 0.2935(14) 1.2006(11) 0.155(11) Uani 0.458(5) 2 d SP . 2 O9WA O 0.6593(14) 0.7500 1.3073(6) 0.078(4) Uani 0.458(5) 2 d SP . 2 O13A O 0.506(3) 0.7500 1.4115(9) 0.156(10) Uani 0.458(5) 2 d SP . 2 O10W O 0.7500 0.2500 1.3768(11) 0.092(7) Uiso 0.458(5) 4 d SP . 2 Cl1 Cl 0.7500 0.2500 0.96592(7) 0.0247(4) Uani 1 4 d S . . Cl2 Cl 0.48911(13) 0.2500 0.81123(8) 0.0420(4) Uani 1 2 d S . . Cl3 Cl 0.2500 0.7500 1.3731(2) 0.1219(18) Uani 1 4 d S . . O8W O 0.449(3) 0.620(2) 1.4632(12) 0.039(8) Uiso 0.106(8) 1 d P A 1 O8WA O 0.5000 0.5000 1.5000 0.082(7) Uiso 0.357(16) 2 d SP B 2 O14W O 0.639(3) 0.629(3) 1.4339(8) 0.32(3) Uani 0.357(16) 1 d P B 2 O8WB O 0.4814(9) 0.5669(7) 1.4803(4) 0.059(3) Uiso 0.431(15) 1 d P C 3 O1 O 0.5340(2) 0.3707(2) 1.07223(14) 0.0390(7) Uani 1 1 d . . . N1 N 0.3654(3) 0.3342(2) 1.00927(13) 0.0249(6) Uani 1 1 d . . . N3 N 0.3653(3) 0.54925(19) 1.15202(14) 0.0306(7) Uani 1 1 d . . . N4 N 0.3660(3) 0.5477(2) 1.25328(15) 0.0378(8) Uani 1 1 d . . . O3 O 0.5377(3) 0.3652(3) 1.33824(14) 0.0500(8) Uani 1 1 d . . . N2 N 0.3668(3) 0.47021(19) 1.05534(14) 0.0269(6) Uani 1 1 d . . . N6 N 0.3660(3) 0.3335(3) 1.40022(14) 0.0374(8) Uani 1 1 d . . . C2 C 0.4315(3) 0.3894(2) 1.04861(16) 0.0268(7) Uani 1 1 d . . . N5 N 0.3658(3) 0.4636(3) 1.34789(15) 0.0376(8) Uani 1 1 d . . . C8 C 0.2500 0.3775(3) 0.9874(2) 0.0247(10) Uani 1 2 d S . . H8 H 0.2500 0.3840 0.9420 0.030 Uiso 1 2 calc SR . . C9 C 0.2500 0.4728(3) 1.0198(2) 0.0253(10) Uani 1 2 d S . . H9 H 0.2500 0.5248 0.9899 0.030 Uiso 1 2 calc SR . . C13 C 0.2500 0.3780(4) 1.4199(2) 0.0345(12) Uani 1 2 d S . . H13 H 0.2500 0.3891 1.4650 0.041 Uiso 1 2 calc SR . . C3 C 0.4159(4) 0.5465(2) 1.09126(17) 0.0324(8) Uani 1 1 d . . . H3A H 0.5100 0.5415 1.0935 0.039 Uiso 1 1 calc R . . H3B H 0.3951 0.6051 1.0704 0.039 Uiso 1 1 calc R . . C1 C 0.4186(5) 0.2500 0.9843(2) 0.0262(10) Uani 1 2 d S . . H1A H 0.4050 0.2500 0.9396 0.031 Uiso 1 2 calc SR . . H1B H 0.5119 0.2500 0.9915 0.031 Uiso 1 2 calc SR . . C11 C 0.2500 0.5958(4) 1.2383(2) 0.0332(11) Uani 1 2 d S . . H11 H 0.2500 0.6595 1.2558 0.040 Uiso 1 2 calc SR . . C4 C 0.4351(4) 0.5251(3) 1.20257(17) 0.0351(9) Uani 1 1 d . . . C10 C 0.2500 0.5986(3) 1.1679(2) 0.0320(11) Uani 1 2 d S . . H10 H 0.2500 0.6632 1.1518 0.038 Uiso 1 2 calc SR . . C5 C 0.4183(4) 0.5402(3) 1.31383(19) 0.0414(10) Uani 1 1 d . . . H5A H 0.4013 0.5981 1.3363 0.050 Uiso 1 1 calc R . . H5B H 0.5120 0.5326 1.3109 0.050 Uiso 1 1 calc R . . C7 C 0.4152(5) 0.2500 1.4276(2) 0.0361(12) Uani 1 2 d S . . H7A H 0.5093 0.2500 1.4240 0.043 Uiso 1 2 calc SR . . H7B H 0.3936 0.2500 1.4715 0.043 Uiso 1 2 calc SR . . C6 C 0.4331(4) 0.3854(3) 1.35961(16) 0.0383(9) Uani 1 1 d . . . C12 C 0.2500 0.4707(4) 1.3835(2) 0.0375(12) Uani 1 2 d S . . H12 H 0.2500 0.5258 1.4109 0.045 Uiso 1 2 calc SR . . 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 0.0206(15) 0.0235(15) 0.0244(14) 0.0004(11) 0.000 0.000 O2 0.045(4) 0.020(6) 0.031(4) -0.009(4) -0.001(3) -0.001(4) O1W 0.020(4) 0.026(7) 0.022(5) 0.003(5) 0.000 0.000 O2W 0.051(7) 0.011(6) 0.039(4) 0.001(4) 0.000 0.000 O3W 0.022(4) 0.033(4) 0.035(4) -0.001(3) 0.000 0.000 O4W 0.031(4) 0.036(4) 0.033(4) 0.002(3) 0.000 0.000 O9W 0.091(8) 0.108(9) 0.043(5) -0.014(6) 0.000 0.000 O11W 0.202(19) 0.108(11) 0.061(7) -0.011(8) 0.000 0.000 O13W 0.17(2) 0.155(17) 0.104(13) 0.000 -0.061(14) 0.000 Mg2 0.031(3) 0.0127(19) 0.030(2) 0.0039(17) 0.016(2) 0.0051(19) O2A 0.045(8) 0.019(7) 0.043(8) 0.006(5) 0.011(6) 0.021(6) O1WA 0.020(5) 0.031(9) 0.024(6) 0.003(7) 0.000 0.000 O4WA 0.082(8) 0.167(12) 0.085(7) 0.003(8) -0.008(6) 0.052(8) O5WA 0.035(4) 0.012(6) 0.024(3) 0.001(2) 0.000 0.000 O6WA 0.038(7) 0.28(3) 0.056(8) 0.000 0.008(6) 0.000 O2WA 0.008(6) 0.013(7) 0.15(2) 0.010(9) 0.000 0.000 O3WA 0.034(9) 0.21(3) 0.116(19) 0.033(17) 0.000 0.000 O7WA 0.22(3) 0.069(11) 0.17(2) 0.031(12) 0.000 0.000 O9WA 0.052(7) 0.125(13) 0.056(7) 0.000 0.015(6) 0.000 O13A 0.20(3) 0.19(3) 0.072(11) 0.000 -0.012(14) 0.000 Cl1 0.0227(8) 0.0238(7) 0.0277(8) 0.000 0.000 0.000 Cl2 0.0264(7) 0.0264(6) 0.0731(10) 0.000 -0.0089(6) 0.000 Cl3 0.190(6) 0.074(2) 0.101(3) 0.000 0.000 0.000 O14W 0.37(5) 0.55(7) 0.051(9) -0.08(2) -0.096(17) 0.22(4) O1 0.0165(12) 0.0464(16) 0.0542(16) -0.0140(13) -0.0044(12) 0.0031(11) N1 0.0179(14) 0.0291(14) 0.0277(13) -0.0013(11) 0.0014(11) -0.0011(12) N3 0.0353(18) 0.0217(13) 0.0347(15) 0.0015(11) 0.0051(13) 0.0008(12) N4 0.0373(19) 0.0420(18) 0.0341(16) 0.0034(14) 0.0009(13) 0.0060(15) O3 0.0323(16) 0.072(2) 0.0455(16) 0.0158(15) 0.0087(13) 0.0068(15) N2 0.0194(14) 0.0238(13) 0.0375(15) -0.0005(11) 0.0010(11) -0.0029(11) N6 0.0263(17) 0.056(2) 0.0303(15) 0.0016(14) 0.0023(12) 0.0008(15) C2 0.0143(15) 0.0317(18) 0.0345(17) 0.0001(14) 0.0032(13) -0.0043(13) N5 0.0244(16) 0.0521(19) 0.0363(16) 0.0017(14) 0.0006(13) 0.0000(14) C8 0.020(2) 0.030(2) 0.024(2) 0.0021(17) 0.000 0.000 C9 0.025(2) 0.024(2) 0.027(2) 0.0063(18) 0.000 0.000 C13 0.027(3) 0.052(3) 0.025(2) -0.006(2) 0.000 0.000 C3 0.0352(19) 0.0249(16) 0.0371(18) 0.0017(14) 0.0022(15) -0.0092(14) C1 0.021(2) 0.030(2) 0.028(2) 0.000 0.0082(18) 0.000 C11 0.035(3) 0.027(2) 0.037(3) -0.007(2) 0.000 0.000 C4 0.035(2) 0.0305(19) 0.039(2) 0.0050(15) 0.0060(15) 0.0043(17) C10 0.035(3) 0.021(2) 0.040(3) 0.0011(19) 0.000 0.000 C5 0.032(2) 0.051(2) 0.041(2) 0.0027(18) -0.0047(17) -0.0104(18) C7 0.026(2) 0.053(3) 0.029(2) 0.000 -0.004(2) 0.000 C6 0.031(2) 0.061(3) 0.0237(16) 0.0023(16) -0.0009(14) -0.0018(18) C12 0.033(3) 0.050(3) 0.029(2) -0.004(2) 0.000 0.000 _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 O1W 2.03(2) . ? Mg1 O4W 2.050(8) . ? Mg1 O3W 2.092(11) . ? Mg1 O2 2.14(2) 7_755 ? Mg1 O2 2.14(2) . ? Mg1 O2W 2.198(17) . ? O2 C4 1.23(2) . ? O6W O6W 0.98(3) 8_565 ? O6W O6WB 1.70(2) . ? O6WB O6W 1.70(2) 8_565 ? O9W O9W 1.65(3) 2_665 ? O12W O12A 1.20(6) . ? Mg2 O1 1.923(6) . ? Mg2 O4WA 1.958(13) . ? Mg2 O1WA 2.052(11) . ? Mg2 O2A 2.122(17) . ? Mg2 O5WA 2.127(6) . ? Mg2 O6WA 2.369(11) . ? Mg2 O5WA 2.566(6) 2_655 ? Mg2 Mg2 2.634(11) 7_755 ? Mg2 O4WA 2.646(14) 7_755 ? Mg2 Mg2 3.405(9) 8_565 ? O2A C4 1.25(2) . ? O1WA Mg2 2.052(11) 7_755 ? O4WA O4WA 1.20(2) 7_755 ? O4WA Mg2 2.646(14) 7_755 ? O5WA O5WA 0.605(11) 2_655 ? O5WA Mg2 2.127(6) 7_755 ? O5WA Mg2 2.566(6) 8_565 ? O5WA Mg2 2.566(6) 2_655 ? O6WA Mg2 2.369(11) 8_565 ? O7WA O7WA 1.26(4) 2 ? O1 C2 1.223(5) . ? N1 C2 1.366(5) . ? N1 C8 1.444(4) . ? N1 C1 1.450(4) . ? N3 C4 1.374(5) . ? N3 C3 1.435(5) . ? N3 C10 1.447(4) . ? N4 C4 1.367(5) . ? N4 C11 1.440(4) . ? N4 C5 1.441(5) . ? O3 C6 1.227(5) . ? N2 C2 1.362(4) . ? N2 C9 1.452(4) . ? N2 C3 1.452(4) . ? N6 C6 1.362(5) . ? N6 C13 1.443(4) . ? N6 C7 1.446(5) . ? N5 C6 1.361(6) . ? N5 C5 1.447(5) . ? N5 C12 1.447(4) . ? C8 N1 1.444(4) 7_655 ? C8 C9 1.553(7) . ? C9 N2 1.452(4) 7_655 ? C13 N6 1.443(4) 7_655 ? C13 C12 1.563(8) . ? C1 N1 1.450(4) 8_565 ? C11 N4 1.440(4) 7_655 ? C11 C10 1.545(8) . ? C10 N3 1.447(4) 7_655 ? C7 N6 1.446(5) 8_565 ? C12 N5 1.447(4) 7_655 ? 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 O1W Mg1 O4W 98.0(4) . . ? O1W Mg1 O3W 175.8(5) . . ? O4W Mg1 O3W 86.2(4) . . ? O1W Mg1 O2 86.7(4) . 7_755 ? O4W Mg1 O2 91.3(5) . 7_755 ? O3W Mg1 O2 93.3(4) . 7_755 ? O1W Mg1 O2 86.7(4) . . ? O4W Mg1 O2 91.3(5) . . ? O3W Mg1 O2 93.3(4) . . ? O2 Mg1 O2 173.1(9) 7_755 . ? O1W Mg1 O2W 89.2(5) . . ? O4W Mg1 O2W 172.7(4) . . ? O3W Mg1 O2W 86.6(5) . . ? O2 Mg1 O2W 89.1(5) 7_755 . ? O2 Mg1 O2W 89.1(5) . . ? C4 O2 Mg1 160.9(9) . . ? O6W O6W O6WB 73.2(5) 8_565 . ? O6W O6WB O6W 33.7(10) . 8_565 ? O1 Mg2 O4WA 166.5(6) . . ? O1 Mg2 O1WA 93.0(6) . . ? O4WA Mg2 O1WA 100.3(8) . . ? O1 Mg2 O2A 100.9(6) . . ? O4WA Mg2 O2A 83.1(7) . . ? O1WA Mg2 O2A 84.7(8) . . ? O1 Mg2 O5WA 87.1(3) . . ? O4WA Mg2 O5WA 90.9(4) . . ? O1WA Mg2 O5WA 87.2(5) . . ? O2A Mg2 O5WA 168.9(6) . . ? O1 Mg2 O6WA 75.1(4) . . ? O4WA Mg2 O6WA 91.5(6) . . ? O1WA Mg2 O6WA 167.7(8) . . ? O2A Mg2 O6WA 100.2(6) . . ? O5WA Mg2 O6WA 89.3(3) . . ? O1 Mg2 O5WA 87.9(2) . 2_655 ? O4WA Mg2 O5WA 87.8(4) . 2_655 ? O1WA Mg2 O5WA 97.3(5) . 2_655 ? O2A Mg2 O5WA 170.9(6) . 2_655 ? O5WA Mg2 O5WA 10.23(18) . 2_655 ? O6WA Mg2 O5WA 79.6(3) . 2_655 ? O1 Mg2 Mg2 119.51(16) . 7_755 ? O4WA Mg2 Mg2 68.6(4) . 7_755 ? O1WA Mg2 Mg2 50.1(3) . 7_755 ? O2A Mg2 Mg2 117.2(5) . 7_755 ? O5WA Mg2 Mg2 51.74(17) . 7_755 ? O6WA Mg2 Mg2 133.7(3) . 7_755 ? O5WA Mg2 Mg2 59.12(14) 2_655 7_755 ? O1 Mg2 O4WA 160.6(4) . 7_755 ? O4WA Mg2 O4WA 25.0(5) . 7_755 ? O1WA Mg2 O4WA 80.8(6) . 7_755 ? O2A Mg2 O4WA 96.8(7) . 7_755 ? O5WA Mg2 O4WA 74.4(4) . 7_755 ? O6WA Mg2 O4WA 109.5(5) . 7_755 ? O5WA Mg2 O4WA 74.8(4) 2_655 7_755 ? Mg2 Mg2 O4WA 43.5(3) 7_755 7_755 ? O1 Mg2 Mg2 91.41(16) . 8_565 ? O4WA Mg2 Mg2 77.3(5) . 8_565 ? O1WA Mg2 Mg2 135.5(4) . 8_565 ? O2A Mg2 Mg2 137.6(6) . 8_565 ? O5WA Mg2 Mg2 48.83(18) . 8_565 ? O6WA Mg2 Mg2 44.1(3) . 8_565 ? O5WA Mg2 Mg2 38.60(14) 2_655 8_565 ? Mg2 Mg2 Mg2 90.000(1) 7_755 8_565 ? O4WA Mg2 Mg2 80.6(3) 7_755 8_565 ? C4 O2A Mg2 147.9(12) . . ? Mg2 O1WA Mg2 79.8(6) 7_755 . ? O4WA O4WA Mg2 111.4(4) 7_755 . ? O4WA O4WA Mg2 43.5(3) 7_755 7_755 ? Mg2 O4WA Mg2 67.9(4) . 7_755 ? O5WA O5WA Mg2 131.17(17) 2_655 7_755 ? O5WA O5WA Mg2 131.17(18) 2_655 . ? Mg2 O5WA Mg2 76.5(3) 7_755 . ? O5WA O5WA Mg2 38.60(15) 2_655 8_565 ? Mg2 O5WA Mg2 132.9(4) 7_755 8_565 ? Mg2 O5WA Mg2 92.6(3) . 8_565 ? O5WA O5WA Mg2 38.60(14) 2_655 2_655 ? Mg2 O5WA Mg2 92.6(3) 7_755 2_655 ? Mg2 O5WA Mg2 132.9(4) . 2_655 ? Mg2 O5WA Mg2 61.8(3) 8_565 2_655 ? Mg2 O6WA Mg2 91.9(5) . 8_565 ? C2 O1 Mg2 143.8(3) . . ? C2 N1 C8 112.3(3) . . ? C2 N1 C1 122.5(3) . . ? C8 N1 C1 124.2(3) . . ? C4 N3 C3 123.1(3) . . ? C4 N3 C10 112.1(3) . . ? C3 N3 C10 123.1(3) . . ? C4 N4 C11 112.2(4) . . ? C4 N4 C5 122.0(4) . . ? C11 N4 C5 124.6(4) . . ? C2 N2 C9 112.6(3) . . ? C2 N2 C3 122.5(3) . . ? C9 N2 C3 124.8(3) . . ? C6 N6 C13 112.6(4) . . ? C6 N6 C7 123.4(4) . . ? C13 N6 C7 123.4(4) . . ? O1 C2 N2 125.6(3) . . ? O1 C2 N1 125.7(3) . . ? N2 C2 N1 108.6(3) . . ? C6 N5 C5 122.7(3) . . ? C6 N5 C12 113.1(4) . . ? C5 N5 C12 122.9(4) . . ? N1 C8 N1 113.7(4) . 7_655 ? N1 C8 C9 103.6(3) . . ? N1 C8 C9 103.6(3) 7_655 . ? N2 C9 N2 114.9(4) . 7_655 ? N2 C9 C8 102.9(3) . . ? N2 C9 C8 102.9(3) 7_655 . ? N6 C13 N6 114.8(5) 7_655 . ? N6 C13 C12 103.4(3) 7_655 . ? N6 C13 C12 103.4(3) . . ? N3 C3 N2 113.2(3) . . ? N1 C1 N1 114.7(4) 8_565 . ? N4 C11 N4 115.2(5) 7_655 . ? N4 C11 C10 103.9(3) 7_655 . ? N4 C11 C10 103.9(3) . . ? O2 C4 O2A 19.4(9) . . ? O2 C4 N4 122.0(9) . . ? O2A C4 N4 130.8(10) . . ? O2 C4 N3 129.2(9) . . ? O2A C4 N3 119.5(9) . . ? N4 C4 N3 108.3(4) . . ? N3 C10 N3 113.2(4) 7_655 . ? N3 C10 C11 103.1(3) 7_655 . ? N3 C10 C11 103.1(3) . . ? N4 C5 N5 112.9(3) . . ? N6 C7 N6 113.7(4) 8_565 . ? O3 C6 N5 126.1(4) . . ? O3 C6 N6 125.4(4) . . ? N5 C6 N6 108.4(4) . . ? N5 C12 N5 114.0(4) 7_655 . ? N5 C12 C13 102.4(3) 7_655 . ? N5 C12 C13 102.4(3) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 71.74 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 1.268 _refine_diff_density_min -0.670 _refine_diff_density_rms 0.125 _database_code_depnum_ccdc_archive 'CCDC 970810' ####################################################################### # # 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_q6_mg_etoh _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H80 Cl4 Mg2 N24 O34' _chemical_formula_weight 1583.59 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' O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9150(2) _cell_length_b 12.4577(2) _cell_length_c 13.8264(2) _cell_angle_alpha 106.2426(10) _cell_angle_beta 94.7355(10) _cell_angle_gamma 113.7204(10) _cell_volume 1611.31(5) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6490 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 28.7 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.632 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 810 _exptl_absorpt_coefficient_mu 0.315 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8585 _exptl_absorpt_correction_T_max 0.9255 _exptl_absorpt_process_details 'DENZO and SCALEPACK (Otwinowski & Minor 1997)' _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 KappaApexII _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 22923 _diffrn_reflns_number 13864 _diffrn_reflns_av_R_equivalents 0.0194 _diffrn_reflns_av_sigmaI/netI 0.0274 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 28.71 _reflns_number_total 8204 _reflns_number_gt 7559 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Collect data collection software (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0505P)^2^+1.8300P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8204 _refine_ls_number_parameters 538 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1145 _refine_ls_wR_factor_gt 0.1118 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 Cl2 Cl 0.76327(4) 0.99417(4) 0.00989(3) 0.02379(10) Uani 1 1 d . . . Cl1 Cl 0.75343(5) 0.38999(4) 0.12062(3) 0.02578(11) Uani 1 1 d . . . Mg1 Mg -0.01689(5) 0.78214(5) 0.38498(4) 0.01206(11) Uani 1 1 d . . . O5 O 0.79080(12) 1.00889(11) 0.30832(9) 0.0158(2) Uani 1 1 d . . . O3 O 0.09261(11) 0.74172(11) 0.28017(9) 0.0143(2) Uani 1 1 d . . . O4 O 0.04647(11) 0.69801(11) 0.47752(9) 0.0145(2) Uani 1 1 d . . . O6 O 0.62312(12) 0.70835(11) 0.30904(10) 0.0169(2) Uani 1 1 d . . . O1 O 0.59202(12) 0.67480(12) 0.53012(10) 0.0203(2) Uani 1 1 d . . . O2 O 0.26404(12) 1.05641(11) 0.26569(10) 0.0182(2) Uani 1 1 d . . . N12 N 0.39015(13) 0.57988(13) 0.27258(11) 0.0141(3) Uani 1 1 d . . . N1 N 0.36518(13) 0.56669(13) 0.44100(11) 0.0143(3) Uani 1 1 d . . . N8 N 0.19596(13) 0.67395(12) 0.58793(11) 0.0134(2) Uani 1 1 d . . . N10 N 0.58622(13) 0.92515(12) 0.18938(10) 0.0131(2) Uani 1 1 d . . . N5 N 0.25236(13) 0.73302(12) 0.18356(11) 0.0130(2) Uani 1 1 d . . . N7 N 0.13502(13) 0.55667(12) 0.42236(11) 0.0134(2) Uani 1 1 d . . . N11 N 0.46695(13) 0.71520(12) 0.19118(11) 0.0134(2) Uani 1 1 d . . . N9 N 0.69528(13) 1.13023(12) 0.26818(11) 0.0136(3) Uani 1 1 d . . . N4 N 0.37315(13) 0.94386(12) 0.18393(10) 0.0124(2) Uani 1 1 d . . . N6 N 0.17348(13) 0.59333(12) 0.26129(11) 0.0134(2) Uani 1 1 d . . . N2 N 0.41126(14) 0.65580(13) 0.61145(11) 0.0154(3) Uani 1 1 d . . . N3 N 0.48409(14) 1.15092(12) 0.24109(11) 0.0149(3) Uani 1 1 d . . . C15 C 0.69888(15) 1.01947(14) 0.25960(12) 0.0128(3) Uani 1 1 d . . . C14 C 0.18461(15) 0.75127(14) 0.68376(12) 0.0136(3) Uani 1 1 d . . . H14A H 0.1040 0.7669 0.6697 0.016 Uiso 1 1 calc R . . H14B H 0.1681 0.7050 0.7328 0.016 Uiso 1 1 calc R . . C1 C 0.46925(16) 0.63758(14) 0.52735(13) 0.0152(3) Uani 1 1 d . . . C11 C 0.31983(15) 0.65378(14) 0.15006(12) 0.0126(3) Uani 1 1 d . . . H11 H 0.2958 0.6128 0.0733 0.015 Uiso 1 1 calc R . . C3 C 0.36351(16) 1.05138(14) 0.23408(12) 0.0135(3) Uani 1 1 d . . . C4 C 0.25251(15) 0.82550(14) 0.13885(12) 0.0128(3) Uani 1 1 d . . . H4A H 0.2464 0.7929 0.0637 0.015 Uiso 1 1 calc R . . H4B H 0.1701 0.8388 0.1482 0.015 Uiso 1 1 calc R . . C6 C 0.08217(15) 0.51948(14) 0.31238(12) 0.0136(3) Uani 1 1 d . . . H6A H 0.0624 0.4311 0.2792 0.016 Uiso 1 1 calc R . . H6B H -0.0056 0.5250 0.3020 0.016 Uiso 1 1 calc R . . C16 C 0.56592(16) 0.79753(14) 0.14966(12) 0.0137(3) Uani 1 1 d . . . H16A H 0.6549 0.7956 0.1660 0.016 Uiso 1 1 calc R . . H16B H 0.5349 0.7660 0.0735 0.016 Uiso 1 1 calc R . . C17 C 0.50500(16) 0.67165(14) 0.26275(12) 0.0135(3) Uani 1 1 d . . . C10 C 0.49806(15) 0.96951(14) 0.14612(12) 0.0124(3) Uani 1 1 d . . . H10 H 0.4792 0.9398 0.0689 0.015 Uiso 1 1 calc R . . C2 C 0.49202(16) 0.72055(15) 0.71648(13) 0.0164(3) Uani 1 1 d . . . H2A H 0.4446 0.6751 0.7611 0.020 Uiso 1 1 calc R . . H2B H 0.5818 0.7183 0.7185 0.020 Uiso 1 1 calc R . . C18 C 0.39240(16) 0.51377(15) 0.34248(13) 0.0149(3) Uani 1 1 d . . . H18A H 0.4835 0.5146 0.3546 0.018 Uiso 1 1 calc R . . H18B H 0.3229 0.4257 0.3099 0.018 Uiso 1 1 calc R . . C13 C 0.12131(15) 0.64910(14) 0.49395(12) 0.0130(3) Uani 1 1 d . . . C9 C 0.58042(15) 1.11359(14) 0.19413(12) 0.0132(3) Uani 1 1 d . . . H9 H 0.6116 1.1526 0.1410 0.016 Uiso 1 1 calc R . . C5 C 0.16670(15) 0.69414(14) 0.24565(12) 0.0119(3) Uani 1 1 d . . . C8 C 0.26294(15) 0.59240(14) 0.58334(12) 0.0133(3) Uani 1 1 d . . . H8 H 0.2248 0.5348 0.6227 0.016 Uiso 1 1 calc R . . C7 C 0.23141(15) 0.51979(14) 0.46590(12) 0.0129(3) Uani 1 1 d . . . H7 H 0.1903 0.4275 0.4506 0.015 Uiso 1 1 calc R . . C12 C 0.26650(15) 0.55731(14) 0.20605(12) 0.0130(3) Uani 1 1 d . . . H12 H 0.2188 0.4697 0.1563 0.016 Uiso 1 1 calc R . . O1W O -0.19072(12) 0.62096(11) 0.30103(10) 0.0167(2) Uani 1 1 d . . . H1W1 H -0.261(3) 0.636(2) 0.2912(19) 0.025 Uiso 1 1 d . . . H1W2 H -0.196(3) 0.563(2) 0.244(2) 0.025 Uiso 1 1 d . . . O2W O -0.14604(12) 0.81399(11) 0.48412(9) 0.0150(2) Uani 1 1 d . . . H2W1 H -0.231(3) 0.773(2) 0.4662(19) 0.022 Uiso 1 1 d . . . H2W2 H -0.135(2) 0.809(2) 0.547(2) 0.022 Uiso 1 1 d . . . O4W O 0.14416(12) 0.94490(11) 0.48273(10) 0.0165(2) Uani 1 1 d . . . H4W1 H 0.147(2) 1.014(2) 0.4804(19) 0.025 Uiso 1 1 d . . . H4W2 H 0.165(3) 0.951(2) 0.546(2) 0.025 Uiso 1 1 d . . . O3W O -0.05354(13) 0.88310(12) 0.30224(10) 0.0189(2) Uani 1 1 d . . . H3W1 H -0.019(3) 0.892(2) 0.252(2) 0.028 Uiso 1 1 d . . . H3W2 H -0.114(3) 0.909(2) 0.304(2) 0.028 Uiso 1 1 d . . . O5W O 0.86796(13) 0.79216(13) 0.67098(10) 0.0209(3) Uani 1 1 d D . . H5W1 H 0.811(2) 0.819(2) 0.688(2) 0.031 Uiso 1 1 d D . . H5W2 H 0.916(2) 0.811(2) 0.7261(15) 0.031 Uiso 1 1 d D . . O6W O 0.72288(18) 0.72283(17) 0.88451(14) 0.0343(3) Uani 1 1 d . . . H6W1 H 0.659(4) 0.674(3) 0.899(3) 0.051 Uiso 1 1 d . . . H6W2 H 0.723(3) 0.791(3) 0.916(3) 0.051 Uiso 1 1 d . . . O7W O 0.5047(2) 0.45993(17) 0.08291(15) 0.0424(4) Uani 1 1 d D . . H7W1 H 0.579(2) 0.464(4) 0.098(3) 0.064 Uiso 1 1 d D . . O10W O 0.3613(3) 0.8585(3) 0.4551(3) 0.0335(10) Uani 0.469(5) 1 d P A 1 O10A O 0.4798(4) 0.9328(3) 0.4745(3) 0.0496(12) Uani 0.531(5) 1 d P . 2 O9W O 0.9863(3) 0.7658(2) 0.83917(17) 0.0339(7) Uani 0.681(5) 1 d P B 1 O11W O 0.8949(3) 0.6288(3) 1.0351(2) 0.0265(6) Uani 0.45 1 d P C 1 O11B O 0.9154(10) 0.6855(9) 0.9897(8) 0.030(2) Uani 0.15 1 d P C 1 O11A O 0.9787(4) 0.5381(4) 1.0162(4) 0.0505(13) Uani 0.40 1 d P . 2 O9A O 0.9824(4) 0.7202(4) 0.9108(4) 0.0291(13) Uani 0.319(5) 1 d P B 2 O8W O 0.9790(2) 0.9045(3) 0.1034(2) 0.0284(8) Uani 0.693(7) 1 d P . . O8A O 1.0030(4) 0.9871(6) 0.1453(4) 0.0236(17) Uani 0.307(7) 1 d P . . 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 Cl2 0.0235(2) 0.0335(2) 0.0205(2) 0.01231(17) 0.00673(16) 0.01620(18) Cl1 0.0414(3) 0.0215(2) 0.0181(2) 0.00772(16) 0.00953(18) 0.01627(19) Mg1 0.0109(2) 0.0110(2) 0.0145(2) 0.00480(19) 0.00233(19) 0.00484(19) O5 0.0145(5) 0.0148(5) 0.0182(6) 0.0054(4) 0.0000(4) 0.0073(4) O3 0.0134(5) 0.0145(5) 0.0176(5) 0.0067(4) 0.0052(4) 0.0077(4) O4 0.0129(5) 0.0142(5) 0.0184(5) 0.0075(4) 0.0026(4) 0.0070(4) O6 0.0107(5) 0.0180(5) 0.0218(6) 0.0078(5) 0.0015(4) 0.0059(4) O1 0.0115(5) 0.0193(6) 0.0277(6) 0.0079(5) 0.0028(5) 0.0051(5) O2 0.0168(5) 0.0167(5) 0.0213(6) 0.0045(5) 0.0055(5) 0.0087(5) N12 0.0105(6) 0.0147(6) 0.0187(6) 0.0084(5) 0.0025(5) 0.0053(5) N1 0.0105(6) 0.0137(6) 0.0183(6) 0.0068(5) 0.0030(5) 0.0041(5) N8 0.0128(6) 0.0113(6) 0.0175(6) 0.0059(5) 0.0017(5) 0.0065(5) N10 0.0124(6) 0.0109(6) 0.0163(6) 0.0053(5) 0.0016(5) 0.0052(5) N5 0.0129(6) 0.0121(6) 0.0165(6) 0.0067(5) 0.0045(5) 0.0065(5) N7 0.0124(6) 0.0110(6) 0.0171(6) 0.0055(5) 0.0014(5) 0.0056(5) N11 0.0091(6) 0.0126(6) 0.0184(6) 0.0070(5) 0.0014(5) 0.0039(5) N9 0.0109(6) 0.0104(6) 0.0186(6) 0.0061(5) -0.0001(5) 0.0038(5) N4 0.0105(6) 0.0117(6) 0.0149(6) 0.0047(5) 0.0030(5) 0.0048(5) N6 0.0112(6) 0.0121(6) 0.0190(6) 0.0070(5) 0.0050(5) 0.0056(5) N2 0.0110(6) 0.0142(6) 0.0188(7) 0.0044(5) 0.0008(5) 0.0047(5) N3 0.0125(6) 0.0111(6) 0.0203(7) 0.0048(5) 0.0016(5) 0.0051(5) C15 0.0122(6) 0.0126(7) 0.0142(7) 0.0062(5) 0.0039(5) 0.0050(5) C14 0.0104(6) 0.0118(7) 0.0169(7) 0.0051(6) 0.0023(5) 0.0032(5) C1 0.0142(7) 0.0111(7) 0.0217(8) 0.0074(6) 0.0026(6) 0.0061(6) C11 0.0098(6) 0.0108(6) 0.0152(7) 0.0029(5) 0.0016(5) 0.0041(5) C3 0.0141(7) 0.0133(7) 0.0128(7) 0.0049(5) 0.0006(5) 0.0058(6) C4 0.0111(6) 0.0117(6) 0.0147(7) 0.0052(5) 0.0009(5) 0.0041(5) C6 0.0105(6) 0.0105(6) 0.0175(7) 0.0055(6) 0.0020(5) 0.0024(5) C16 0.0125(7) 0.0115(7) 0.0172(7) 0.0050(6) 0.0051(6) 0.0051(5) C17 0.0126(7) 0.0110(6) 0.0165(7) 0.0037(5) 0.0030(5) 0.0056(5) C10 0.0119(6) 0.0131(7) 0.0133(7) 0.0060(5) 0.0025(5) 0.0057(5) C2 0.0153(7) 0.0124(7) 0.0209(8) 0.0061(6) -0.0016(6) 0.0065(6) C18 0.0150(7) 0.0131(7) 0.0205(8) 0.0082(6) 0.0045(6) 0.0082(6) C13 0.0096(6) 0.0101(6) 0.0181(7) 0.0071(6) 0.0031(5) 0.0018(5) C9 0.0117(6) 0.0127(7) 0.0157(7) 0.0072(6) 0.0015(5) 0.0047(5) C5 0.0097(6) 0.0099(6) 0.0130(7) 0.0028(5) -0.0001(5) 0.0027(5) C8 0.0112(6) 0.0105(6) 0.0182(7) 0.0065(5) 0.0013(5) 0.0042(5) C7 0.0116(6) 0.0102(6) 0.0179(7) 0.0068(5) 0.0023(5) 0.0046(5) C12 0.0105(6) 0.0107(6) 0.0168(7) 0.0040(5) 0.0023(5) 0.0044(5) O1W 0.0133(5) 0.0137(5) 0.0205(6) 0.0029(5) 0.0001(4) 0.0064(4) O2W 0.0126(5) 0.0151(5) 0.0161(5) 0.0051(4) 0.0034(4) 0.0051(4) O4W 0.0175(5) 0.0119(5) 0.0179(6) 0.0055(4) 0.0007(4) 0.0048(4) O3W 0.0227(6) 0.0240(6) 0.0214(6) 0.0135(5) 0.0098(5) 0.0165(5) O5W 0.0206(6) 0.0254(6) 0.0203(6) 0.0072(5) 0.0056(5) 0.0138(5) O6W 0.0346(8) 0.0305(8) 0.0397(9) 0.0082(7) 0.0055(7) 0.0194(7) O7W 0.0589(11) 0.0388(9) 0.0424(10) 0.0148(8) 0.0197(9) 0.0320(9) O10W 0.0154(14) 0.0187(15) 0.058(2) 0.0055(14) 0.0008(13) 0.0062(11) O10A 0.046(2) 0.0206(16) 0.071(3) 0.0026(15) -0.0001(17) 0.0146(14) O9W 0.0547(15) 0.0295(12) 0.0220(11) 0.0055(8) 0.0055(10) 0.0257(11) O11W 0.0306(16) 0.0178(13) 0.0228(14) 0.0115(12) -0.0022(12) 0.0014(12) O11B 0.022(4) 0.023(4) 0.033(5) 0.003(4) -0.010(4) 0.005(4) O11A 0.0119(16) 0.046(3) 0.052(3) -0.018(2) 0.0053(16) -0.0027(16) O9A 0.018(2) 0.018(2) 0.037(3) -0.0012(17) -0.0050(17) 0.0040(16) O8W 0.0212(10) 0.0425(19) 0.0291(13) 0.0211(13) 0.0067(9) 0.0154(10) O8A 0.018(2) 0.036(4) 0.018(2) 0.014(2) 0.0037(16) 0.011(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 O3 2.0357(12) . ? Mg1 O3W 2.0456(13) . ? Mg1 O4W 2.0579(13) . ? Mg1 O1W 2.0607(13) . ? Mg1 O4 2.0979(12) . ? Mg1 O2W 2.1185(13) . ? O5 C15 1.2338(19) . ? O3 C5 1.2346(19) . ? O4 C13 1.2399(19) . ? O6 C17 1.2274(19) . ? O1 C1 1.222(2) . ? O2 C3 1.221(2) . ? N12 C17 1.363(2) . ? N12 C18 1.439(2) . ? N12 C12 1.4463(19) . ? N1 C1 1.369(2) . ? N1 C18 1.449(2) . ? N1 C7 1.4494(19) . ? N8 C13 1.358(2) . ? N8 C14 1.452(2) . ? N8 C8 1.4628(19) . ? N10 C15 1.356(2) . ? N10 C16 1.4446(19) . ? N10 C10 1.4514(19) . ? N5 C5 1.3589(19) . ? N5 C4 1.4514(19) . ? N5 C11 1.4549(19) . ? N7 C13 1.361(2) . ? N7 C6 1.451(2) . ? N7 C7 1.4559(19) . ? N11 C17 1.364(2) . ? N11 C16 1.4453(19) . ? N11 C11 1.4507(19) . ? N9 C15 1.3685(19) . ? N9 C14 1.4457(19) 2_676 ? N9 C9 1.4570(19) . ? N4 C3 1.375(2) . ? N4 C4 1.4440(19) . ? N4 C10 1.4473(19) . ? N6 C5 1.3614(19) . ? N6 C6 1.4425(19) . ? N6 C12 1.4554(19) . ? N2 C1 1.376(2) . ? N2 C8 1.4462(19) . ? N2 C2 1.448(2) . ? N3 C3 1.370(2) . ? N3 C9 1.442(2) . ? N3 C2 1.445(2) 2_676 ? C14 N9 1.4457(19) 2_676 ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C11 C12 1.554(2) . ? C11 H11 1.0000 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C10 C9 1.552(2) . ? C10 H10 1.0000 . ? C2 N3 1.445(2) 2_676 ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C9 H9 1.0000 . ? C8 C7 1.552(2) . ? C8 H8 1.0000 . ? C7 H7 1.0000 . ? C12 H12 1.0000 . ? O1W H1W1 0.87(3) . ? O1W H1W2 0.88(3) . ? O2W H2W1 0.83(3) . ? O2W H2W2 0.89(3) . ? O4W H4W1 0.86(3) . ? O4W H4W2 0.86(3) . ? O3W H3W1 0.83(3) . ? O3W H3W2 0.84(3) . ? O5W H5W1 0.831(17) . ? O5W H5W2 0.806(17) . ? O6W H6W1 0.80(4) . ? O6W H6W2 0.84(4) . ? O7W H7W1 0.794(18) . ? O10A O10A 1.479(6) 2_676 ? O11W O11B 1.042(11) . ? O11A O11A 1.213(9) 2_767 ? O8W O8A 0.942(6) . ? 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 O3 Mg1 O3W 86.22(5) . . ? O3 Mg1 O4W 95.59(5) . . ? O3W Mg1 O4W 88.34(5) . . ? O3 Mg1 O1W 91.14(5) . . ? O3W Mg1 O1W 93.45(5) . . ? O4W Mg1 O1W 173.14(6) . . ? O3 Mg1 O4 91.93(5) . . ? O3W Mg1 O4 172.52(6) . . ? O4W Mg1 O4 84.62(5) . . ? O1W Mg1 O4 93.83(5) . . ? O3 Mg1 O2W 175.16(5) . . ? O3W Mg1 O2W 92.26(5) . . ? O4W Mg1 O2W 88.96(5) . . ? O1W Mg1 O2W 84.36(5) . . ? O4 Mg1 O2W 90.15(5) . . ? C5 O3 Mg1 153.12(11) . . ? C13 O4 Mg1 147.49(11) . . ? C17 N12 C18 123.34(13) . . ? C17 N12 C12 112.74(13) . . ? C18 N12 C12 123.92(13) . . ? C1 N1 C18 120.94(13) . . ? C1 N1 C7 112.40(13) . . ? C18 N1 C7 123.74(13) . . ? C13 N8 C14 123.13(13) . . ? C13 N8 C8 111.90(13) . . ? C14 N8 C8 123.57(13) . . ? C15 N10 C16 124.06(13) . . ? C15 N10 C10 112.37(13) . . ? C16 N10 C10 122.90(13) . . ? C5 N5 C4 122.67(13) . . ? C5 N5 C11 112.28(12) . . ? C4 N5 C11 123.78(13) . . ? C13 N7 C6 122.67(13) . . ? C13 N7 C7 112.26(13) . . ? C6 N7 C7 123.85(13) . . ? C17 N11 C16 122.22(13) . . ? C17 N11 C11 112.62(13) . . ? C16 N11 C11 124.36(13) . . ? C15 N9 C14 121.84(13) . 2_676 ? C15 N9 C9 111.95(13) . . ? C14 N9 C9 122.62(12) 2_676 . ? C3 N4 C4 121.32(13) . . ? C3 N4 C10 112.06(12) . . ? C4 N4 C10 122.05(13) . . ? C5 N6 C6 123.21(13) . . ? C5 N6 C12 112.10(12) . . ? C6 N6 C12 123.95(13) . . ? C1 N2 C8 112.36(13) . . ? C1 N2 C2 122.65(14) . . ? C8 N2 C2 124.70(14) . . ? C3 N3 C9 112.80(13) . . ? C3 N3 C2 123.56(14) . 2_676 ? C9 N3 C2 123.47(13) . 2_676 ? O5 C15 N10 126.27(14) . . ? O5 C15 N9 124.81(14) . . ? N10 C15 N9 108.92(13) . . ? N9 C14 N8 113.68(13) 2_676 . ? N9 C14 H14A 108.8 2_676 . ? N8 C14 H14A 108.8 . . ? N9 C14 H14B 108.8 2_676 . ? N8 C14 H14B 108.8 . . ? H14A C14 H14B 107.7 . . ? O1 C1 N1 126.24(16) . . ? O1 C1 N2 125.75(16) . . ? N1 C1 N2 107.96(14) . . ? N11 C11 N5 113.98(12) . . ? N11 C11 C12 103.04(12) . . ? N5 C11 C12 103.10(12) . . ? N11 C11 H11 112.0 . . ? N5 C11 H11 112.0 . . ? C12 C11 H11 112.0 . . ? O2 C3 N3 126.37(15) . . ? O2 C3 N4 125.64(15) . . ? N3 C3 N4 107.98(13) . . ? N4 C4 N5 113.20(12) . . ? N4 C4 H4A 108.9 . . ? N5 C4 H4A 108.9 . . ? N4 C4 H4B 108.9 . . ? N5 C4 H4B 108.9 . . ? H4A C4 H4B 107.8 . . ? N6 C6 N7 114.36(13) . . ? N6 C6 H6A 108.7 . . ? N7 C6 H6A 108.7 . . ? N6 C6 H6B 108.7 . . ? N7 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? N10 C16 N11 113.48(13) . . ? N10 C16 H16A 108.9 . . ? N11 C16 H16A 108.9 . . ? N10 C16 H16B 108.9 . . ? N11 C16 H16B 108.9 . . ? H16A C16 H16B 107.7 . . ? O6 C17 N12 126.24(15) . . ? O6 C17 N11 125.37(14) . . ? N12 C17 N11 108.38(13) . . ? N4 C10 N10 113.63(12) . . ? N4 C10 C9 103.37(12) . . ? N10 C10 C9 103.34(12) . . ? N4 C10 H10 112.0 . . ? N10 C10 H10 112.0 . . ? C9 C10 H10 112.0 . . ? N3 C2 N2 114.39(13) 2_676 . ? N3 C2 H2A 108.7 2_676 . ? N2 C2 H2A 108.7 . . ? N3 C2 H2B 108.7 2_676 . ? N2 C2 H2B 108.7 . . ? H2A C2 H2B 107.6 . . ? N12 C18 N1 113.08(13) . . ? N12 C18 H18A 109.0 . . ? N1 C18 H18A 109.0 . . ? N12 C18 H18B 109.0 . . ? N1 C18 H18B 109.0 . . ? H18A C18 H18B 107.8 . . ? O4 C13 N8 125.12(15) . . ? O4 C13 N7 125.59(15) . . ? N8 C13 N7 109.16(13) . . ? N3 C9 N9 113.95(13) . . ? N3 C9 C10 103.14(12) . . ? N9 C9 C10 102.81(12) . . ? N3 C9 H9 112.1 . . ? N9 C9 H9 112.1 . . ? C10 C9 H9 112.1 . . ? O3 C5 N5 124.93(14) . . ? O3 C5 N6 125.84(14) . . ? N5 C5 N6 109.22(13) . . ? N2 C8 N8 115.04(12) . . ? N2 C8 C7 103.37(12) . . ? N8 C8 C7 103.10(12) . . ? N2 C8 H8 111.6 . . ? N8 C8 H8 111.6 . . ? C7 C8 H8 111.6 . . ? N1 C7 N7 115.17(12) . . ? N1 C7 C8 102.96(12) . . ? N7 C7 C8 102.86(12) . . ? N1 C7 H7 111.7 . . ? N7 C7 H7 111.7 . . ? C8 C7 H7 111.7 . . ? N12 C12 N6 113.93(13) . . ? N12 C12 C11 103.20(12) . . ? N6 C12 C11 103.25(12) . . ? N12 C12 H12 111.9 . . ? N6 C12 H12 111.9 . . ? C11 C12 H12 111.9 . . ? Mg1 O1W H1W1 111.3(16) . . ? Mg1 O1W H1W2 126.0(16) . . ? H1W1 O1W H1W2 108(2) . . ? Mg1 O2W H2W1 121.7(17) . . ? Mg1 O2W H2W2 120.0(15) . . ? H2W1 O2W H2W2 98(2) . . ? Mg1 O4W H4W1 117.5(16) . . ? Mg1 O4W H4W2 117.5(17) . . ? H4W1 O4W H4W2 110(2) . . ? Mg1 O3W H3W1 122.3(18) . . ? Mg1 O3W H3W2 128.1(18) . . ? H3W1 O3W H3W2 109(2) . . ? H5W1 O5W H5W2 102(3) . . ? H6W1 O6W H6W2 102(3) . . ? 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 O3W Mg1 O3 C5 176.5(2) . . . . ? O4W Mg1 O3 C5 88.6(2) . . . . ? O1W Mg1 O3 C5 -90.1(2) . . . . ? O4 Mg1 O3 C5 3.8(2) . . . . ? O2W Mg1 O3 C5 -111.6(6) . . . . ? O3 Mg1 O4 C13 7.4(2) . . . . ? O3W Mg1 O4 C13 -68.1(5) . . . . ? O4W Mg1 O4 C13 -88.0(2) . . . . ? O1W Mg1 O4 C13 98.7(2) . . . . ? O2W Mg1 O4 C13 -176.9(2) . . . . ? C16 N10 C15 O5 -9.2(2) . . . . ? C10 N10 C15 O5 179.94(15) . . . . ? C16 N10 C15 N9 170.63(14) . . . . ? C10 N10 C15 N9 -0.23(18) . . . . ? C14 N9 C15 O5 15.7(2) 2_676 . . . ? C9 N9 C15 O5 174.83(15) . . . . ? C14 N9 C15 N10 -164.15(14) 2_676 . . . ? C9 N9 C15 N10 -5.01(18) . . . . ? C13 N8 C14 N9 -110.66(16) . . . 2_676 ? C8 N8 C14 N9 83.96(17) . . . 2_676 ? C18 N1 C1 O1 8.4(2) . . . . ? C7 N1 C1 O1 169.72(15) . . . . ? C18 N1 C1 N2 -169.33(13) . . . . ? C7 N1 C1 N2 -8.02(17) . . . . ? C8 N2 C1 O1 -175.73(15) . . . . ? C2 N2 C1 O1 -1.7(2) . . . . ? C8 N2 C1 N1 2.02(18) . . . . ? C2 N2 C1 N1 176.02(13) . . . . ? C17 N11 C11 N5 109.45(15) . . . . ? C16 N11 C11 N5 -80.66(18) . . . . ? C17 N11 C11 C12 -1.51(17) . . . . ? C16 N11 C11 C12 168.38(13) . . . . ? C5 N5 C11 N11 -113.18(15) . . . . ? C4 N5 C11 N11 79.38(18) . . . . ? C5 N5 C11 C12 -2.26(16) . . . . ? C4 N5 C11 C12 -169.70(13) . . . . ? C9 N3 C3 O2 -178.69(15) . . . . ? C2 N3 C3 O2 -3.4(3) 2_676 . . . ? C9 N3 C3 N4 0.67(18) . . . . ? C2 N3 C3 N4 175.99(14) 2_676 . . . ? C4 N4 C3 O2 17.0(2) . . . . ? C10 N4 C3 O2 173.45(15) . . . . ? C4 N4 C3 N3 -162.39(13) . . . . ? C10 N4 C3 N3 -5.92(17) . . . . ? C3 N4 C4 N5 -118.85(15) . . . . ? C10 N4 C4 N5 87.04(17) . . . . ? C5 N5 C4 N4 109.09(16) . . . . ? C11 N5 C4 N4 -84.73(18) . . . . ? C5 N6 C6 N7 -94.09(17) . . . . ? C12 N6 C6 N7 96.60(17) . . . . ? C13 N7 C6 N6 85.25(18) . . . . ? C7 N7 C6 N6 -81.17(17) . . . . ? C15 N10 C16 N11 105.71(17) . . . . ? C10 N10 C16 N11 -84.37(18) . . . . ? C17 N11 C16 N10 -105.94(17) . . . . ? C11 N11 C16 N10 85.11(18) . . . . ? C18 N12 C17 O6 1.4(3) . . . . ? C12 N12 C17 O6 -179.13(15) . . . . ? C18 N12 C17 N11 -179.48(14) . . . . ? C12 N12 C17 N11 0.00(18) . . . . ? C16 N11 C17 O6 10.0(2) . . . . ? C11 N11 C17 O6 -179.85(15) . . . . ? C16 N11 C17 N12 -169.11(14) . . . . ? C11 N11 C17 N12 1.02(18) . . . . ? C3 N4 C10 N10 119.51(14) . . . . ? C4 N4 C10 N10 -84.22(17) . . . . ? C3 N4 C10 C9 8.23(16) . . . . ? C4 N4 C10 C9 164.50(13) . . . . ? C15 N10 C10 N4 -106.48(15) . . . . ? C16 N10 C10 N4 82.54(18) . . . . ? C15 N10 C10 C9 4.82(16) . . . . ? C16 N10 C10 C9 -166.17(13) . . . . ? C1 N2 C2 N3 100.16(17) . . . 2_676 ? C8 N2 C2 N3 -86.60(19) . . . 2_676 ? C17 N12 C18 N1 94.86(18) . . . . ? C12 N12 C18 N1 -84.56(18) . . . . ? C1 N1 C18 N12 -103.70(16) . . . . ? C7 N1 C18 N12 97.17(17) . . . . ? Mg1 O4 C13 N8 135.03(17) . . . . ? Mg1 O4 C13 N7 -49.4(3) . . . . ? C14 N8 C13 O4 7.5(2) . . . . ? C8 N8 C13 O4 174.41(14) . . . . ? C14 N8 C13 N7 -168.65(13) . . . . ? C8 N8 C13 N7 -1.76(17) . . . . ? C6 N7 C13 O4 11.9(2) . . . . ? C7 N7 C13 O4 179.70(14) . . . . ? C6 N7 C13 N8 -171.99(13) . . . . ? C7 N7 C13 N8 -4.15(17) . . . . ? C3 N3 C9 N9 -106.41(15) . . . . ? C2 N3 C9 N9 78.27(18) 2_676 . . . ? C3 N3 C9 C10 4.25(17) . . . . ? C2 N3 C9 C10 -171.07(14) 2_676 . . . ? C15 N9 C9 N3 118.48(14) . . . . ? C14 N9 C9 N3 -82.56(18) 2_676 . . . ? C15 N9 C9 C10 7.63(16) . . . . ? C14 N9 C9 C10 166.58(13) 2_676 . . . ? N4 C10 C9 N3 -7.16(15) . . . . ? N10 C10 C9 N3 -125.84(12) . . . . ? N4 C10 C9 N9 111.56(13) . . . . ? N10 C10 C9 N9 -7.12(15) . . . . ? Mg1 O3 C5 N5 -155.56(17) . . . . ? Mg1 O3 C5 N6 26.1(3) . . . . ? C4 N5 C5 O3 -8.7(2) . . . . ? C11 N5 C5 O3 -176.34(14) . . . . ? C4 N5 C5 N6 169.81(13) . . . . ? C11 N5 C5 N6 2.21(18) . . . . ? C6 N6 C5 O3 6.9(2) . . . . ? C12 N6 C5 O3 177.38(14) . . . . ? C6 N6 C5 N5 -171.59(14) . . . . ? C12 N6 C5 N5 -1.15(18) . . . . ? C1 N2 C8 N8 -107.51(15) . . . . ? C2 N2 C8 N8 78.64(19) . . . . ? C1 N2 C8 C7 4.10(16) . . . . ? C2 N2 C8 C7 -169.75(13) . . . . ? C13 N8 C8 N2 118.09(15) . . . . ? C14 N8 C8 N2 -75.09(18) . . . . ? C13 N8 C8 C7 6.32(16) . . . . ? C14 N8 C8 C7 173.15(13) . . . . ? C1 N1 C7 N7 121.27(15) . . . . ? C18 N1 C7 N7 -78.03(18) . . . . ? C1 N1 C7 C8 10.14(16) . . . . ? C18 N1 C7 C8 170.85(13) . . . . ? C13 N7 C7 N1 -103.44(15) . . . . ? C6 N7 C7 N1 64.23(19) . . . . ? C13 N7 C7 C8 7.75(16) . . . . ? C6 N7 C7 C8 175.42(13) . . . . ? N2 C8 C7 N1 -8.14(14) . . . . ? N8 C8 C7 N1 111.99(12) . . . . ? N2 C8 C7 N7 -128.15(12) . . . . ? N8 C8 C7 N7 -8.02(14) . . . . ? C17 N12 C12 N6 -112.10(15) . . . . ? C18 N12 C12 N6 67.38(19) . . . . ? C17 N12 C12 C11 -0.89(17) . . . . ? C18 N12 C12 C11 178.58(14) . . . . ? C5 N6 C12 N12 110.91(15) . . . . ? C6 N6 C12 N12 -78.73(18) . . . . ? C5 N6 C12 C11 -0.26(16) . . . . ? C6 N6 C12 C11 170.10(13) . . . . ? N11 C11 C12 N12 1.37(15) . . . . ? N5 C11 C12 N12 -117.46(13) . . . . ? N11 C11 C12 N6 120.27(12) . . . . ? N5 C11 C12 N6 1.44(15) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1W1 O6 0.87(3) 1.82(3) 2.6601(17) 162(2) 1_455 O1W H1W2 Cl1 0.88(3) 2.17(3) 3.0324(13) 165(2) 1_455 O2W H2W1 O1 0.83(3) 2.24(3) 2.9178(17) 139(2) 1_455 O2W H2W1 O6 0.83(3) 2.31(3) 2.9125(17) 130(2) 1_455 O2W H2W2 O5W 0.89(3) 1.79(3) 2.6708(18) 174(2) 1_455 O4W H4W1 O2W 0.86(3) 2.06(3) 2.9002(17) 164(2) 2_576 O4W H4W2 O5 0.86(3) 1.90(3) 2.7539(17) 170(2) 2_676 O3W H3W1 O8W 0.83(3) 2.10(3) 2.873(2) 154(2) 1_455 O3W H3W1 O8A 0.83(3) 2.11(3) 2.814(4) 143(2) 1_455 O3W H3W2 O5 0.84(3) 1.91(3) 2.7279(17) 164(3) 1_455 O5W H5W1 O2 0.831(17) 2.016(19) 2.8058(17) 159(3) 2_676 O5W H5W2 O9W 0.806(17) 1.99(2) 2.731(3) 152(3) . O5W H5W2 O8A 0.806(17) 2.39(3) 2.895(6) 121(2) 2_776 O6W H6W1 O7W 0.80(4) 1.99(4) 2.787(3) 173(3) 2_666 O6W H6W2 Cl2 0.84(4) 2.33(4) 3.1659(18) 170(3) 1_556 O7W H7W1 Cl1 0.794(18) 2.46(2) 3.2133(19) 158(4) . _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 28.71 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.663 _refine_diff_density_min -0.664 _refine_diff_density_rms 0.071 _database_code_depnum_ccdc_archive 'CCDC 970811' ####################################################################### # # 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_q6_mg _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H86 Cl8 Mg4 N24 O37' _chemical_formula_weight 1828.05 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' O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.4536(2) _cell_length_b 12.4913(2) _cell_length_c 13.0575(2) _cell_angle_alpha 110.5750(10) _cell_angle_beta 102.1850(10) _cell_angle_gamma 98.7109(10) _cell_volume 1801.45(5) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7993 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 28.70 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.676 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 940 _exptl_absorpt_coefficient_mu 0.456 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7714 _exptl_absorpt_correction_T_max 0.9143 _exptl_absorpt_process_details 'DENZO and SCALEPACK (Otwinowski & Minor 1997)' _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 KappaApexII _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29941 _diffrn_reflns_av_R_equivalents 0.0285 _diffrn_reflns_av_sigmaI/netI 0.0360 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 28.71 _reflns_number_total 9239 _reflns_number_gt 8083 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Collect data collection software (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0280P)^2^+3.4259P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9239 _refine_ls_number_parameters 605 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0516 _refine_ls_R_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.1026 _refine_ls_wR_factor_gt 0.0958 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.011 _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 0.74305(6) 0.41041(6) 0.19977(6) 0.01051(13) Uani 1 1 d . . . O1 O 0.89442(12) 0.16078(13) 0.03632(12) 0.0139(3) Uani 1 1 d . . . O6 O 1.22650(12) 0.86552(13) 0.23665(12) 0.0142(3) Uani 1 1 d . A . O3 O 0.79218(12) 0.58726(12) 0.23607(12) 0.0114(3) Uani 1 1 d . . . O5 O 1.34191(13) 0.64963(13) 0.27279(13) 0.0160(3) Uani 1 1 d . . . O2 O 0.89728(12) 0.39895(12) 0.28511(12) 0.0137(3) Uani 1 1 d . . . N5 N 0.96613(13) 0.70566(14) 0.35859(13) 0.0091(3) Uani 1 1 d . . . C13 C 1.27763(16) 0.34763(16) 0.04808(16) 0.0107(3) Uani 1 1 d . . . O4 O 1.33857(13) 0.43211(13) 0.04527(12) 0.0163(3) Uani 1 1 d . . . N12 N 1.04234(14) 0.87432(14) 0.23300(14) 0.0096(3) Uani 1 1 d . . . C5 C 0.86776(16) 0.67942(16) 0.27490(16) 0.0098(3) Uani 1 1 d . . . N4 N 1.04558(14) 0.55880(14) 0.40734(13) 0.0095(3) Uani 1 1 d . . . N1 N 1.03851(14) 0.12200(14) -0.04739(13) 0.0100(3) Uani 1 1 d . . . C17 C 1.14506(16) 0.85595(16) 0.27513(16) 0.0106(3) Uani 1 1 d . . . N3 N 1.08413(14) 0.39105(14) 0.31090(14) 0.0100(3) Uani 1 1 d . . . N9 N 1.26783(14) 0.49320(14) 0.31189(14) 0.0106(3) Uani 1 1 d . . . N7 N 1.20622(14) 0.25278(14) -0.04592(13) 0.0096(3) Uani 1 1 d . . . N6 N 0.86518(13) 0.77067(14) 0.24229(13) 0.0089(3) Uani 1 1 d . . . N2 N 1.08310(14) 0.22906(14) 0.13887(14) 0.0110(3) Uani 1 1 d . . . N10 N 1.21314(14) 0.65975(14) 0.37826(14) 0.0102(3) Uani 1 1 d . . . C1 C 0.99536(17) 0.17040(16) 0.04136(16) 0.0104(3) Uani 1 1 d . . . C14 C 1.33121(16) 0.41367(16) 0.25794(16) 0.0106(3) Uani 1 1 d . . . H14A H 1.4010 0.4607 0.2547 0.013 Uiso 1 1 calc R . . H14B H 1.3544 0.3701 0.3057 0.013 Uiso 1 1 calc R . . N11 N 1.14237(14) 0.82639(14) 0.36540(13) 0.0099(3) Uani 1 1 d . . . N8 N 1.26938(14) 0.32979(14) 0.14418(14) 0.0107(3) Uani 1 1 d . . . C7 C 1.19294(16) 0.21921(16) 0.11831(16) 0.0097(3) Uani 1 1 d . . . H7 H 1.2294 0.1712 0.1557 0.012 Uiso 1 1 calc R . . C11 C 0.96680(16) 0.86554(16) 0.30248(15) 0.0088(3) Uani 1 1 d . . . H11 H 0.9493 0.9427 0.3411 0.011 Uiso 1 1 calc R . . C2 C 1.06456(17) 0.26452(16) 0.25058(16) 0.0106(3) Uani 1 1 d . . . H2A H 1.1153 0.2349 0.2976 0.013 Uiso 1 1 calc R . . H2B H 0.9855 0.2266 0.2419 0.013 Uiso 1 1 calc R . . C4 C 0.97867(17) 0.64431(16) 0.43446(16) 0.0106(3) Uani 1 1 d . . . H4A H 1.0147 0.7030 0.5137 0.013 Uiso 1 1 calc R . . H4B H 0.9025 0.6035 0.4310 0.013 Uiso 1 1 calc R . . C6 C 1.16122(16) 0.15854(16) -0.01412(16) 0.0095(3) Uani 1 1 d . . . H6 H 1.1956 0.0899 -0.0399 0.011 Uiso 1 1 calc R . . C10 C 1.03396(16) 0.82368(16) 0.38956(16) 0.0099(3) Uani 1 1 d . . . H10 H 1.0421 0.8765 0.4702 0.012 Uiso 1 1 calc R . . C12 C 1.22831(16) 0.22717(17) -0.15602(15) 0.0097(3) Uani 1 1 d . . . H12A H 1.2968 0.2858 -0.1465 0.012 Uiso 1 1 calc R . . H12B H 1.2444 0.1483 -0.1828 0.012 Uiso 1 1 calc R . . C8 C 1.19585(16) 0.46939(16) 0.37844(15) 0.0093(3) Uani 1 1 d . . . H8 H 1.2349 0.4423 0.4365 0.011 Uiso 1 1 calc R . . C18 C 1.03036(17) 0.94391(16) 0.16446(16) 0.0106(3) Uani 1 1 d . . . H18A H 0.9965 1.0088 0.2010 0.013 Uiso 1 1 calc R . . H18B H 1.1067 0.9800 0.1643 0.013 Uiso 1 1 calc R . . C16 C 1.23185(16) 0.78723(16) 0.42273(17) 0.0120(4) Uani 1 1 d . . . H16A H 1.3049 0.8217 0.4145 0.014 Uiso 1 1 calc R . . H16B H 1.2376 0.8172 0.5052 0.014 Uiso 1 1 calc R . . C3 C 0.99943(16) 0.44556(16) 0.32893(16) 0.0100(3) Uani 1 1 d . . . C9 C 1.16793(16) 0.59000(16) 0.43507(16) 0.0097(3) Uani 1 1 d . . . H9 H 1.2043 0.6268 0.5194 0.012 Uiso 1 1 calc R . . C15 C 1.28032(17) 0.60539(17) 0.31597(16) 0.0121(4) Uani 1 1 d . . . Cl4 Cl 0.16196(4) 0.14578(4) 0.45376(4) 0.01440(10) Uani 1 1 d . . . O4W O 0.59534(13) 0.41018(14) 0.09620(13) 0.0170(3) Uani 1 1 d . . . H1W4 H 0.535(3) 0.357(3) 0.070(3) 0.025 Uiso 1 1 d . . . H2W4 H 0.579(3) 0.472(3) 0.098(2) 0.025 Uiso 1 1 d . . . O3W O 0.68854(13) 0.46287(14) 0.34404(13) 0.0143(3) Uani 1 1 d . . . H1W3 H 0.648(2) 0.414(3) 0.358(2) 0.022 Uiso 1 1 d . . . H2W3 H 0.662(2) 0.524(3) 0.355(2) 0.022 Uiso 1 1 d . . . O2W O 0.68299(14) 0.23843(14) 0.17196(15) 0.0193(3) Uani 1 1 d . . . H1W2 H 0.614(3) 0.200(3) 0.135(3) 0.029 Uiso 1 1 d . . . H2W2 H 0.718(3) 0.202(3) 0.196(3) 0.029 Uiso 1 1 d . . . O1W O 0.80033(15) 0.35792(15) 0.05348(14) 0.0208(3) Uani 1 1 d . . . H1W1 H 0.836(3) 0.304(3) 0.054(3) 0.031 Uiso 1 1 d . . . H2W1 H 0.739(3) 0.327(3) -0.008(3) 0.031 Uiso 1 1 d . . . Cl1 Cl 0.81442(4) 0.10097(4) 0.29363(4) 0.01434(10) Uani 1 1 d . . . Cl3 Cl 0.54261(4) 0.31501(5) 0.43445(5) 0.02092(11) Uani 1 1 d . . . Cl2 Cl 0.43591(4) 0.14845(5) 0.01092(5) 0.02075(11) Uani 1 1 d . . . Mg2 Mg 1.38410(6) 0.94908(7) 0.24205(6) 0.01808(16) Uani 1 1 d . . . O5W O 1.31363(15) 0.97753(17) 0.10033(18) 0.0301(4) Uani 1 1 d . A . H1W5 H 1.352(3) 1.018(3) 0.071(3) 0.045 Uiso 1 1 d . . . H2W5 H 1.257(3) 0.935(3) 0.051(3) 0.045 Uiso 1 1 d . . . O11W O 0.60865(15) 0.65971(14) 0.39348(14) 0.0185(3) Uani 1 1 d . . . H111 H 0.666(3) 0.712(3) 0.431(3) 0.028 Uiso 1 1 d . . . H112 H 0.566(3) 0.659(3) 0.433(3) 0.028 Uiso 1 1 d . . . O10W O 0.52262(14) 0.62517(15) 0.16016(14) 0.0198(3) Uani 1 1 d . . . H101 H 0.462(3) 0.575(3) 0.140(3) 0.030 Uiso 1 1 d . . . H102 H 0.543(3) 0.641(3) 0.228(3) 0.030 Uiso 1 1 d . . . O12W O 0.68225(15) 0.92327(16) 0.37402(16) 0.0245(4) Uani 1 1 d . . . H121 H 0.721(3) 0.972(3) 0.355(3) 0.037 Uiso 1 1 d . . . H122 H 0.732(3) 0.912(3) 0.423(3) 0.037 Uiso 1 1 d . . . O7W O 1.4728(3) 0.8858(4) 0.3682(3) 0.0132(8) Uani 0.503(6) 1 d P A 1 H1W7 H 1.543(5) 0.919(5) 0.384(5) 0.020 Uiso 0.503(6) 1 d P A 1 H2W7 H 1.450(5) 0.832(6) 0.358(5) 0.020 Uiso 0.503(6) 1 d P A 1 O6W O 1.3672(3) 1.0829(3) 0.3717(4) 0.0221(10) Uani 0.503(6) 1 d P A 1 H1W6 H 1.301(6) 1.107(6) 0.372(6) 0.033 Uiso 0.503(6) 1 d P A 1 H2W6 H 1.400(6) 1.155(6) 0.372(6) 0.033 Uiso 0.503(6) 1 d P A 1 O8W O 1.4148(5) 0.7971(5) 0.1265(5) 0.0173(10) Uani 0.503(6) 1 d P A 1 H1W8 H 1.449(5) 0.754(5) 0.151(5) 0.026 Uiso 0.503(6) 1 d P A 1 H2W8 H 1.445(6) 0.819(6) 0.095(6) 0.026 Uiso 0.503(6) 1 d P A 1 O9W O 1.5364(5) 1.0530(5) 0.2622(5) 0.0177(10) Uani 0.503(6) 1 d PD A 1 H1W9 H 1.593(6) 1.050(6) 0.247(6) 0.027 Uiso 0.503(6) 1 d P A 1 H2W9 H 1.553(5) 1.1238(18) 0.290(5) 0.027 Uiso 0.503(6) 1 d PD A 1 O7W1 O 1.4729(3) 0.9572(4) 0.3901(3) 0.0161(9) Uani 0.497(6) 1 d P A 2 O6W1 O 1.3430(3) 1.1133(3) 0.3205(3) 0.0198(9) Uani 0.497(6) 1 d P A 2 O9W1 O 1.5330(5) 1.0268(6) 0.2154(6) 0.0270(12) Uani 0.497(6) 1 d P A 2 O8W1 O 1.3914(5) 0.7856(5) 0.1532(5) 0.0208(10) Uani 0.497(6) 1 d P A 2 O13W O 1.0277(13) 0.5377(13) 0.1086(12) 0.131(6) Uiso 0.371(10) 1 d P B 1 O13A O 0.949(2) 0.562(2) 0.065(2) 0.063(9) Uiso 0.129(10) 1 d P B 2 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 0.0091(3) 0.0098(3) 0.0124(3) 0.0049(2) 0.0022(2) 0.0017(2) O1 0.0097(7) 0.0168(7) 0.0144(7) 0.0050(5) 0.0041(5) 0.0029(5) O6 0.0086(6) 0.0197(7) 0.0129(7) 0.0048(5) 0.0043(5) 0.0018(5) O3 0.0088(6) 0.0095(6) 0.0144(7) 0.0050(5) 0.0016(5) -0.0004(5) O5 0.0150(7) 0.0152(7) 0.0223(8) 0.0099(6) 0.0100(6) 0.0040(6) O2 0.0097(7) 0.0115(6) 0.0183(7) 0.0062(5) 0.0012(5) 0.0010(5) N5 0.0077(7) 0.0082(7) 0.0102(7) 0.0039(6) 0.0012(6) 0.0000(6) C13 0.0105(9) 0.0111(8) 0.0110(8) 0.0044(7) 0.0037(7) 0.0039(7) O4 0.0187(8) 0.0130(7) 0.0135(7) 0.0037(5) 0.0047(6) -0.0030(6) N12 0.0079(7) 0.0106(7) 0.0111(7) 0.0047(6) 0.0037(6) 0.0021(6) C5 0.0102(9) 0.0101(8) 0.0093(8) 0.0031(7) 0.0039(7) 0.0033(7) N4 0.0084(7) 0.0096(7) 0.0101(7) 0.0034(6) 0.0031(6) 0.0021(6) N1 0.0099(8) 0.0105(7) 0.0081(7) 0.0028(6) 0.0024(6) 0.0007(6) C17 0.0116(9) 0.0080(8) 0.0098(8) 0.0011(6) 0.0034(7) 0.0011(7) N3 0.0092(7) 0.0081(7) 0.0116(7) 0.0027(6) 0.0027(6) 0.0019(6) N9 0.0114(8) 0.0088(7) 0.0124(7) 0.0036(6) 0.0058(6) 0.0022(6) N7 0.0119(8) 0.0080(7) 0.0091(7) 0.0033(6) 0.0043(6) 0.0011(6) N6 0.0069(7) 0.0095(7) 0.0095(7) 0.0046(6) 0.0008(6) 0.0004(6) N2 0.0101(8) 0.0130(7) 0.0092(7) 0.0031(6) 0.0040(6) 0.0022(6) N10 0.0096(7) 0.0078(7) 0.0134(7) 0.0042(6) 0.0040(6) 0.0015(6) C1 0.0135(9) 0.0088(8) 0.0108(8) 0.0051(7) 0.0052(7) 0.0026(7) C14 0.0082(8) 0.0110(8) 0.0099(8) 0.0018(7) 0.0017(7) 0.0020(7) N11 0.0087(7) 0.0106(7) 0.0105(7) 0.0040(6) 0.0029(6) 0.0028(6) N8 0.0120(8) 0.0095(7) 0.0097(7) 0.0031(6) 0.0042(6) -0.0001(6) C7 0.0090(8) 0.0093(8) 0.0112(8) 0.0045(7) 0.0030(7) 0.0025(7) C11 0.0087(8) 0.0088(8) 0.0088(8) 0.0029(6) 0.0037(7) 0.0016(6) C2 0.0142(9) 0.0092(8) 0.0088(8) 0.0043(7) 0.0042(7) 0.0014(7) C4 0.0124(9) 0.0117(8) 0.0109(8) 0.0063(7) 0.0056(7) 0.0047(7) C6 0.0093(8) 0.0088(8) 0.0112(8) 0.0048(7) 0.0030(7) 0.0023(6) C10 0.0107(9) 0.0096(8) 0.0105(8) 0.0042(7) 0.0042(7) 0.0031(7) C12 0.0087(8) 0.0127(8) 0.0088(8) 0.0047(7) 0.0030(7) 0.0034(7) C8 0.0097(9) 0.0095(8) 0.0077(8) 0.0032(6) 0.0012(7) 0.0020(7) C18 0.0130(9) 0.0081(8) 0.0097(8) 0.0038(7) 0.0026(7) 0.0006(7) C16 0.0096(9) 0.0094(8) 0.0151(9) 0.0042(7) 0.0006(7) 0.0028(7) C3 0.0106(9) 0.0109(8) 0.0097(8) 0.0060(7) 0.0026(7) 0.0022(7) C9 0.0083(8) 0.0119(8) 0.0095(8) 0.0046(7) 0.0024(7) 0.0035(7) C15 0.0109(9) 0.0122(9) 0.0114(8) 0.0036(7) 0.0014(7) 0.0026(7) Cl4 0.0126(2) 0.0163(2) 0.0138(2) 0.00531(17) 0.00343(17) 0.00450(17) O4W 0.0126(7) 0.0117(7) 0.0211(8) 0.0044(6) -0.0018(6) 0.0017(6) O3W 0.0149(7) 0.0143(7) 0.0168(7) 0.0084(6) 0.0067(6) 0.0038(6) O2W 0.0126(8) 0.0130(7) 0.0285(9) 0.0103(6) -0.0036(6) 0.0007(6) O1W 0.0211(8) 0.0245(8) 0.0195(8) 0.0087(6) 0.0073(7) 0.0117(7) Cl1 0.0148(2) 0.0141(2) 0.0161(2) 0.00783(17) 0.00494(17) 0.00443(17) Cl3 0.0150(2) 0.0281(3) 0.0201(2) 0.0142(2) 0.00333(19) -0.0022(2) Cl2 0.0107(2) 0.0209(2) 0.0312(3) 0.0137(2) 0.0028(2) 0.00176(18) Mg2 0.0103(3) 0.0215(4) 0.0143(3) -0.0017(3) 0.0053(3) -0.0001(3) O5W 0.0124(8) 0.0299(9) 0.0527(12) 0.0313(9) -0.0015(8) -0.0032(7) O11W 0.0162(8) 0.0160(7) 0.0183(8) 0.0015(6) 0.0061(6) 0.0005(6) O10W 0.0170(8) 0.0211(8) 0.0172(8) 0.0072(6) 0.0034(6) -0.0034(6) O12W 0.0211(9) 0.0322(9) 0.0297(9) 0.0210(8) 0.0109(7) 0.0074(7) O7W 0.0129(15) 0.013(2) 0.0137(14) 0.0070(14) 0.0034(11) -0.0002(12) O6W 0.0186(17) 0.0122(16) 0.031(2) 0.0011(14) 0.0129(15) -0.0001(13) O8W 0.023(2) 0.022(2) 0.021(2) 0.0140(16) 0.0181(16) 0.0143(17) O9W 0.0093(18) 0.024(2) 0.021(2) 0.007(2) 0.009(2) 0.0045(15) O7W1 0.0147(16) 0.017(2) 0.0137(14) 0.0045(13) 0.0018(11) 0.0039(12) O6W1 0.0171(17) 0.0118(15) 0.0251(19) 0.0012(14) 0.0067(14) 0.0019(12) O9W1 0.014(2) 0.034(3) 0.034(3) 0.022(3) 0.001(2) -0.0026(19) O8W1 0.017(2) 0.020(2) 0.022(3) 0.0034(17) 0.0058(17) 0.0082(17) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 O2W 2.0388(17) . ? Mg1 O4W 2.0392(16) . ? Mg1 O3 2.0520(15) . ? Mg1 O2 2.0600(15) . ? Mg1 O3W 2.0606(16) . ? Mg1 O1W 2.1033(17) . ? O1 C1 1.230(2) . ? O6 C17 1.231(2) . ? O6 Mg2 2.0533(16) . ? O3 C5 1.236(2) . ? O5 C15 1.219(2) . ? O2 C3 1.232(2) . ? N5 C5 1.365(2) . ? N5 C4 1.448(2) . ? N5 C10 1.453(2) . ? C13 O4 1.220(2) . ? C13 N8 1.371(2) . ? C13 N7 1.378(2) . ? N12 C17 1.368(2) . ? N12 C18 1.452(2) . ? N12 C11 1.456(2) . ? C5 N6 1.352(2) . ? N4 C3 1.366(2) . ? N4 C4 1.445(2) . ? N4 C9 1.447(2) . ? N1 C1 1.366(2) . ? N1 C18 1.449(2) 2_765 ? N1 C6 1.450(2) . ? C17 N11 1.359(2) . ? N3 C3 1.357(2) . ? N3 C2 1.451(2) . ? N3 C8 1.461(2) . ? N9 C15 1.367(2) . ? N9 C8 1.441(2) . ? N9 C14 1.445(2) . ? N7 C6 1.454(2) . ? N7 C12 1.454(2) . ? N6 C11 1.447(2) . ? N6 C12 1.450(2) 2_765 ? N2 C1 1.366(2) . ? N2 C2 1.448(2) . ? N2 C7 1.463(2) . ? N10 C15 1.376(2) . ? N10 C16 1.452(2) . ? N10 C9 1.452(2) . ? C14 N8 1.441(2) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? N11 C10 1.448(2) . ? N11 C16 1.453(2) . ? N8 C7 1.437(2) . ? C7 C6 1.556(3) . ? C7 H7 1.0000 . ? C11 C10 1.554(3) . ? C11 H11 1.0000 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C6 H6 1.0000 . ? C10 H10 1.0000 . ? C12 N6 1.450(2) 2_765 ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C8 C9 1.556(3) . ? C8 H8 1.0000 . ? C18 N1 1.449(2) 2_765 ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C9 H9 1.0000 . ? O4W H1W4 0.84(3) . ? O4W H2W4 0.82(3) . ? O3W H1W3 0.83(3) . ? O3W H2W3 0.86(3) . ? O2W H1W2 0.86(3) . ? O2W H2W2 0.77(3) . ? O1W H1W1 0.86(3) . ? O1W H2W1 0.90(3) . ? Mg2 O7W1 1.974(3) . ? Mg2 O8W1 1.990(5) . ? Mg2 O6W 1.993(3) . ? Mg2 O9W 2.038(6) . ? Mg2 O5W 2.047(2) . ? Mg2 O9W1 2.113(6) . ? Mg2 O8W 2.116(5) . ? Mg2 O6W1 2.140(3) . ? Mg2 O7W 2.229(3) . ? Mg2 H2W8 2.39(7) . ? O5W H1W5 0.87(4) . ? O5W H2W5 0.80(4) . ? O11W H111 0.81(3) . ? O11W H112 0.81(3) . ? O10W H101 0.83(3) . ? O10W H102 0.81(3) . ? O12W H121 0.86(4) . ? O12W H122 0.86(4) . ? O7W H1W7 0.86(6) . ? O7W H2W7 0.64(6) . ? O6W H1W6 0.92(7) . ? O6W H2W6 0.92(7) . ? O8W H1W8 0.84(7) . ? O8W H2W8 0.71(7) . ? O9W H1W9 0.77(7) . ? O9W H2W9 0.80(2) . ? O7W1 H1W7 1.06(6) . ? O7W1 H2W7 1.43(6) . ? O6W1 H1W6 0.95(7) . ? O6W1 H2W6 0.81(7) . ? O9W1 H1W9 0.73(7) . ? O9W1 H2W9 1.21(3) . ? O8W1 H1W8 0.87(7) . ? O8W1 H2W8 1.25(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 O2W Mg1 O4W 91.40(7) . . ? O2W Mg1 O3 174.50(7) . . ? O4W Mg1 O3 86.55(6) . . ? O2W Mg1 O2 86.98(6) . . ? O4W Mg1 O2 172.52(7) . . ? O3 Mg1 O2 95.69(6) . . ? O2W Mg1 O3W 89.72(7) . . ? O4W Mg1 O3W 93.65(7) . . ? O3 Mg1 O3W 85.33(6) . . ? O2 Mg1 O3W 93.64(6) . . ? O2W Mg1 O1W 90.62(7) . . ? O4W Mg1 O1W 86.81(7) . . ? O3 Mg1 O1W 94.36(7) . . ? O2 Mg1 O1W 85.91(7) . . ? O3W Mg1 O1W 179.43(8) . . ? C17 O6 Mg2 153.29(14) . . ? C5 O3 Mg1 149.81(13) . . ? C3 O2 Mg1 146.85(13) . . ? C5 N5 C4 121.91(16) . . ? C5 N5 C10 111.67(15) . . ? C4 N5 C10 122.44(15) . . ? O4 C13 N8 126.19(18) . . ? O4 C13 N7 125.34(18) . . ? N8 C13 N7 108.46(16) . . ? C17 N12 C18 121.47(16) . . ? C17 N12 C11 111.57(15) . . ? C18 N12 C11 121.56(15) . . ? O3 C5 N6 125.32(18) . . ? O3 C5 N5 125.30(17) . . ? N6 C5 N5 109.37(16) . . ? C3 N4 C4 122.35(16) . . ? C3 N4 C9 112.11(15) . . ? C4 N4 C9 123.61(15) . . ? C1 N1 C18 123.78(16) . 2_765 ? C1 N1 C6 112.17(15) . . ? C18 N1 C6 123.47(15) 2_765 . ? O6 C17 N11 126.01(18) . . ? O6 C17 N12 124.74(18) . . ? N11 C17 N12 109.24(16) . . ? C3 N3 C2 123.12(16) . . ? C3 N3 C8 112.10(15) . . ? C2 N3 C8 123.62(15) . . ? C15 N9 C8 112.48(16) . . ? C15 N9 C14 122.86(16) . . ? C8 N9 C14 124.26(15) . . ? C13 N7 C6 111.13(15) . . ? C13 N7 C12 118.94(16) . . ? C6 N7 C12 121.18(15) . . ? C5 N6 C11 112.36(15) . . ? C5 N6 C12 123.85(16) . 2_765 ? C11 N6 C12 123.80(15) . 2_765 ? C1 N2 C2 121.50(16) . . ? C1 N2 C7 112.03(15) . . ? C2 N2 C7 124.09(16) . . ? C15 N10 C16 120.21(16) . . ? C15 N10 C9 111.43(15) . . ? C16 N10 C9 122.29(16) . . ? O1 C1 N2 124.95(18) . . ? O1 C1 N1 126.30(18) . . ? N2 C1 N1 108.72(16) . . ? N8 C14 N9 113.91(16) . . ? N8 C14 H14A 108.8 . . ? N9 C14 H14A 108.8 . . ? N8 C14 H14B 108.8 . . ? N9 C14 H14B 108.8 . . ? H14A C14 H14B 107.7 . . ? C17 N11 C10 112.31(15) . . ? C17 N11 C16 124.33(16) . . ? C10 N11 C16 122.94(15) . . ? C13 N8 C7 112.55(15) . . ? C13 N8 C14 123.02(16) . . ? C7 N8 C14 124.43(15) . . ? N8 C7 N2 114.57(15) . . ? N8 C7 C6 103.19(14) . . ? N2 C7 C6 102.62(14) . . ? N8 C7 H7 111.9 . . ? N2 C7 H7 111.9 . . ? C6 C7 H7 111.9 . . ? N6 C11 N12 113.84(15) . . ? N6 C11 C10 103.13(14) . . ? N12 C11 C10 103.23(15) . . ? N6 C11 H11 112.0 . . ? N12 C11 H11 112.0 . . ? C10 C11 H11 112.0 . . ? N2 C2 N3 114.23(15) . . ? N2 C2 H2A 108.7 . . ? N3 C2 H2A 108.7 . . ? N2 C2 H2B 108.7 . . ? N3 C2 H2B 108.7 . . ? H2A C2 H2B 107.6 . . ? N4 C4 N5 113.47(15) . . ? N4 C4 H4A 108.9 . . ? N5 C4 H4A 108.9 . . ? N4 C4 H4B 108.9 . . ? N5 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? N1 C6 N7 114.43(15) . . ? N1 C6 C7 103.09(14) . . ? N7 C6 C7 103.13(14) . . ? N1 C6 H6 111.8 . . ? N7 C6 H6 111.8 . . ? C7 C6 H6 111.8 . . ? N11 C10 N5 114.03(15) . . ? N11 C10 C11 103.25(14) . . ? N5 C10 C11 103.14(14) . . ? N11 C10 H10 111.9 . . ? N5 C10 H10 111.9 . . ? C11 C10 H10 111.9 . . ? N6 C12 N7 113.24(15) 2_765 . ? N6 C12 H12A 108.9 2_765 . ? N7 C12 H12A 108.9 . . ? N6 C12 H12B 108.9 2_765 . ? N7 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? N9 C8 N3 114.45(15) . . ? N9 C8 C9 103.30(14) . . ? N3 C8 C9 102.78(15) . . ? N9 C8 H8 111.9 . . ? N3 C8 H8 111.9 . . ? C9 C8 H8 111.9 . . ? N1 C18 N12 114.51(15) 2_765 . ? N1 C18 H18A 108.6 2_765 . ? N12 C18 H18A 108.6 . . ? N1 C18 H18B 108.6 2_765 . ? N12 C18 H18B 108.6 . . ? H18A C18 H18B 107.6 . . ? N10 C16 N11 113.13(15) . . ? N10 C16 H16A 109.0 . . ? N11 C16 H16A 109.0 . . ? N10 C16 H16B 109.0 . . ? N11 C16 H16B 109.0 . . ? H16A C16 H16B 107.8 . . ? O2 C3 N3 125.45(18) . . ? O2 C3 N4 125.55(18) . . ? N3 C3 N4 108.94(16) . . ? N4 C9 N10 114.80(15) . . ? N4 C9 C8 103.00(15) . . ? N10 C9 C8 103.04(14) . . ? N4 C9 H9 111.8 . . ? N10 C9 H9 111.8 . . ? C8 C9 H9 111.8 . . ? O5 C15 N9 125.40(19) . . ? O5 C15 N10 126.13(18) . . ? N9 C15 N10 108.47(16) . . ? Mg1 O4W H1W4 126(2) . . ? Mg1 O4W H2W4 121(2) . . ? H1W4 O4W H2W4 108(3) . . ? Mg1 O3W H1W3 120(2) . . ? Mg1 O3W H2W3 114.1(19) . . ? H1W3 O3W H2W3 109(3) . . ? Mg1 O2W H1W2 123(2) . . ? Mg1 O2W H2W2 124(2) . . ? H1W2 O2W H2W2 113(3) . . ? Mg1 O1W H1W1 110(2) . . ? Mg1 O1W H2W1 107(2) . . ? H1W1 O1W H2W1 109(3) . . ? O7W1 Mg2 O8W1 95.0(2) . . ? O7W1 Mg2 O6W 68.71(16) . . ? O8W1 Mg2 O6W 157.8(2) . . ? O7W1 Mg2 O9W 79.02(18) . . ? O8W1 Mg2 O9W 104.8(2) . . ? O6W Mg2 O9W 87.39(17) . . ? O7W1 Mg2 O5W 167.35(14) . . ? O8W1 Mg2 O5W 94.20(19) . . ? O6W Mg2 O5W 104.40(16) . . ? O9W Mg2 O5W 90.27(17) . . ? O7W1 Mg2 O6 99.65(11) . . ? O8W1 Mg2 O6 83.17(18) . . ? O6W Mg2 O6 84.77(11) . . ? O9W Mg2 O6 171.97(15) . . ? O5W Mg2 O6 90.01(7) . . ? O7W1 Mg2 O9W1 90.49(18) . . ? O8W1 Mg2 O9W1 93.3(2) . . ? O6W Mg2 O9W1 101.6(2) . . ? O9W Mg2 O9W1 15.69(14) . . ? O5W Mg2 O9W1 80.36(16) . . ? O6 Mg2 O9W1 169.50(17) . . ? O7W1 Mg2 O8W 101.54(19) . . ? O8W1 Mg2 O8W 14.74(14) . . ? O6W Mg2 O8W 170.02(19) . . ? O9W Mg2 O8W 92.91(19) . . ? O5W Mg2 O8W 85.57(15) . . ? O6 Mg2 O8W 95.11(16) . . ? O9W1 Mg2 O8W 80.1(2) . . ? O7W1 Mg2 O6W1 92.36(15) . . ? O8W1 Mg2 O6W1 169.21(19) . . ? O6W Mg2 O6W1 24.85(14) . . ? O9W Mg2 O6W1 84.29(17) . . ? O5W Mg2 O6W1 79.76(14) . . ? O6 Mg2 O6W1 87.87(11) . . ? O9W1 Mg2 O6W1 94.5(2) . . ? O8W Mg2 O6W1 165.04(17) . . ? O7W1 Mg2 O7W 21.85(12) . . ? O8W1 Mg2 O7W 73.55(19) . . ? O6W Mg2 O7W 88.56(16) . . ? O9W Mg2 O7W 88.55(18) . . ? O5W Mg2 O7W 166.93(12) . . ? O6 Mg2 O7W 92.97(10) . . ? O9W1 Mg2 O7W 95.52(18) . . ? O8W Mg2 O7W 81.48(17) . . ? O6W1 Mg2 O7W 113.05(14) . . ? O7W1 Mg2 H2W8 108.1(16) . . ? O8W1 Mg2 H2W8 31.4(16) . . ? O6W Mg2 H2W8 166.8(16) . . ? O9W Mg2 H2W8 79.4(16) . . ? O5W Mg2 H2W8 76.1(16) . . ? O6 Mg2 H2W8 108.5(16) . . ? O9W1 Mg2 H2W8 65.3(16) . . ? O8W Mg2 H2W8 16.7(16) . . ? O6W1 Mg2 H2W8 150.6(16) . . ? O7W Mg2 H2W8 90.9(16) . . ? Mg2 O5W H1W5 124(2) . . ? Mg2 O5W H2W5 125(3) . . ? H1W5 O5W H2W5 108(3) . . ? H111 O11W H112 109(3) . . ? H101 O10W H102 101(3) . . ? H121 O12W H122 104(3) . . ? Mg2 O7W H1W7 105(4) . . ? Mg2 O7W H2W7 113(5) . . ? H1W7 O7W H2W7 128(7) . . ? Mg2 O6W H1W6 124(4) . . ? Mg2 O6W H2W6 111(4) . . ? H1W6 O6W H2W6 88(6) . . ? Mg2 O8W H1W8 120(4) . . ? Mg2 O8W H2W8 104(5) . . ? H1W8 O8W H2W8 110(7) . . ? Mg2 O9W H1W9 142(5) . . ? Mg2 O9W H2W9 125(4) . . ? H1W9 O9W H2W9 93(6) . . ? Mg2 O7W1 H1W7 113(3) . . ? Mg2 O7W1 H2W7 96(2) . . ? H1W7 O7W1 H2W7 63(4) . . ? Mg2 O6W1 H1W6 110(4) . . ? Mg2 O6W1 H2W6 105(5) . . ? H1W6 O6W1 H2W6 92(6) . . ? Mg2 O9W1 H1W9 136(5) . . ? Mg2 O9W1 H2W9 99(3) . . ? H1W9 O9W1 H2W9 67(6) . . ? Mg2 O8W1 H1W8 130(4) . . ? Mg2 O8W1 H2W8 92(3) . . ? H1W8 O8W1 H2W8 71(5) . . ? 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 O2W Mg1 O3 C5 127.7(7) . . . . ? O4W Mg1 O3 C5 -164.1(3) . . . . ? O2 Mg1 O3 C5 8.8(3) . . . . ? O3W Mg1 O3 C5 102.0(3) . . . . ? O1W Mg1 O3 C5 -77.6(3) . . . . ? O2W Mg1 O2 C3 169.0(3) . . . . ? O4W Mg1 O2 C3 91.3(6) . . . . ? O3 Mg1 O2 C3 -15.9(3) . . . . ? O3W Mg1 O2 C3 -101.5(3) . . . . ? O1W Mg1 O2 C3 78.1(3) . . . . ? Mg1 O3 C5 N6 152.94(19) . . . . ? Mg1 O3 C5 N5 -28.1(4) . . . . ? C4 N5 C5 O3 -18.6(3) . . . . ? C10 N5 C5 O3 -176.61(18) . . . . ? C4 N5 C5 N6 160.53(16) . . . . ? C10 N5 C5 N6 2.5(2) . . . . ? Mg2 O6 C17 N11 -72.7(4) . . . . ? Mg2 O6 C17 N12 107.0(3) . . . . ? C18 N12 C17 O6 -20.9(3) . . . . ? C11 N12 C17 O6 -175.35(18) . . . . ? C18 N12 C17 N11 158.78(16) . . . . ? C11 N12 C17 N11 4.4(2) . . . . ? O4 C13 N7 C6 169.88(19) . . . . ? N8 C13 N7 C6 -9.3(2) . . . . ? O4 C13 N7 C12 21.9(3) . . . . ? N8 C13 N7 C12 -157.32(16) . . . . ? O3 C5 N6 C11 -179.33(18) . . . . ? N5 C5 N6 C11 1.5(2) . . . . ? O3 C5 N6 C12 0.1(3) . . . 2_765 ? N5 C5 N6 C12 -179.01(16) . . . 2_765 ? C2 N2 C1 O1 13.6(3) . . . . ? C7 N2 C1 O1 176.76(17) . . . . ? C2 N2 C1 N1 -164.54(16) . . . . ? C7 N2 C1 N1 -1.4(2) . . . . ? C18 N1 C1 O1 3.7(3) 2_765 . . . ? C6 N1 C1 O1 175.21(18) . . . . ? C18 N1 C1 N2 -178.24(16) 2_765 . . . ? C6 N1 C1 N2 -6.7(2) . . . . ? C15 N9 C14 N8 -99.0(2) . . . . ? C8 N9 C14 N8 88.8(2) . . . . ? O6 C17 N11 C10 179.53(18) . . . . ? N12 C17 N11 C10 -0.2(2) . . . . ? O6 C17 N11 C16 -7.8(3) . . . . ? N12 C17 N11 C16 172.45(16) . . . . ? O4 C13 N8 C7 -177.79(19) . . . . ? N7 C13 N8 C7 1.4(2) . . . . ? O4 C13 N8 C14 2.2(3) . . . . ? N7 C13 N8 C14 -178.61(16) . . . . ? N9 C14 N8 C13 95.2(2) . . . . ? N9 C14 N8 C7 -84.9(2) . . . . ? C13 N8 C7 N2 -104.47(19) . . . . ? C14 N8 C7 N2 75.5(2) . . . . ? C13 N8 C7 C6 6.3(2) . . . . ? C14 N8 C7 C6 -173.73(16) . . . . ? C1 N2 C7 N8 119.02(17) . . . . ? C2 N2 C7 N8 -78.3(2) . . . . ? C1 N2 C7 C6 7.96(19) . . . . ? C2 N2 C7 C6 170.60(16) . . . . ? C5 N6 C11 N12 106.57(18) . . . . ? C12 N6 C11 N12 -72.9(2) 2_765 . . . ? C5 N6 C11 C10 -4.5(2) . . . . ? C12 N6 C11 C10 176.02(16) 2_765 . . . ? C17 N12 C11 N6 -117.38(17) . . . . ? C18 N12 C11 N6 88.3(2) . . . . ? C17 N12 C11 C10 -6.34(19) . . . . ? C18 N12 C11 C10 -160.71(16) . . . . ? C1 N2 C2 N3 -111.2(2) . . . . ? C7 N2 C2 N3 87.8(2) . . . . ? C3 N3 C2 N2 109.2(2) . . . . ? C8 N3 C2 N2 -84.1(2) . . . . ? C3 N4 C4 N5 -86.1(2) . . . . ? C9 N4 C4 N5 76.8(2) . . . . ? C5 N5 C4 N4 104.2(2) . . . . ? C10 N5 C4 N4 -100.2(2) . . . . ? C1 N1 C6 N7 -100.02(18) . . . . ? C18 N1 C6 N7 71.6(2) 2_765 . . . ? C1 N1 C6 C7 11.19(19) . . . . ? C18 N1 C6 C7 -177.22(15) 2_765 . . . ? C13 N7 C6 N1 123.82(17) . . . . ? C12 N7 C6 N1 -89.0(2) . . . . ? C13 N7 C6 C7 12.6(2) . . . . ? C12 N7 C6 C7 159.80(16) . . . . ? N8 C7 C6 N1 -130.28(15) . . . . ? N2 C7 C6 N1 -10.93(17) . . . . ? N8 C7 C6 N7 -10.92(18) . . . . ? N2 C7 C6 N7 108.43(15) . . . . ? C17 N11 C10 N5 107.51(18) . . . . ? C16 N11 C10 N5 -65.2(2) . . . . ? C17 N11 C10 C11 -3.63(19) . . . . ? C16 N11 C10 C11 -176.40(16) . . . . ? C5 N5 C10 N11 -116.29(17) . . . . ? C4 N5 C10 N11 85.8(2) . . . . ? C5 N5 C10 C11 -5.08(19) . . . . ? C4 N5 C10 C11 -162.97(16) . . . . ? N6 C11 C10 N11 124.50(15) . . . . ? N12 C11 C10 N11 5.74(17) . . . . ? N6 C11 C10 N5 5.51(18) . . . . ? N12 C11 C10 N5 -113.26(15) . . . . ? C13 N7 C12 N6 -121.06(18) . . . 2_765 ? C6 N7 C12 N6 94.2(2) . . . 2_765 ? C15 N9 C8 N3 107.42(18) . . . . ? C14 N9 C8 N3 -79.7(2) . . . . ? C15 N9 C8 C9 -3.5(2) . . . . ? C14 N9 C8 C9 169.38(16) . . . . ? C3 N3 C8 N9 -116.76(17) . . . . ? C2 N3 C8 N9 75.2(2) . . . . ? C3 N3 C8 C9 -5.52(19) . . . . ? C2 N3 C8 C9 -173.55(16) . . . . ? C17 N12 C18 N1 114.67(19) . . . 2_765 ? C11 N12 C18 N1 -93.5(2) . . . 2_765 ? C15 N10 C16 N11 109.7(2) . . . . ? C9 N10 C16 N11 -100.1(2) . . . . ? C17 N11 C16 N10 -93.5(2) . . . . ? C10 N11 C16 N10 78.4(2) . . . . ? Mg1 O2 C3 N3 -131.6(2) . . . . ? Mg1 O2 C3 N4 51.5(3) . . . . ? C2 N3 C3 O2 -10.0(3) . . . . ? C8 N3 C3 O2 -178.06(17) . . . . ? C2 N3 C3 N4 167.34(16) . . . . ? C8 N3 C3 N4 -0.8(2) . . . . ? C4 N4 C3 O2 -10.5(3) . . . . ? C9 N4 C3 O2 -175.18(17) . . . . ? C4 N4 C3 N3 172.20(16) . . . . ? C9 N4 C3 N3 7.5(2) . . . . ? C3 N4 C9 N10 100.72(18) . . . . ? C4 N4 C9 N10 -63.7(2) . . . . ? C3 N4 C9 C8 -10.48(19) . . . . ? C4 N4 C9 C8 -174.94(16) . . . . ? C15 N10 C9 N4 -122.88(17) . . . . ? C16 N10 C9 N4 84.6(2) . . . . ? C15 N10 C9 C8 -11.71(19) . . . . ? C16 N10 C9 C8 -164.26(16) . . . . ? N9 C8 C9 N4 128.48(15) . . . . ? N3 C8 C9 N4 9.15(17) . . . . ? N9 C8 C9 N10 8.79(18) . . . . ? N3 C8 C9 N10 -110.54(15) . . . . ? C8 N9 C15 O5 175.42(19) . . . . ? C14 N9 C15 O5 2.4(3) . . . . ? C8 N9 C15 N10 -3.7(2) . . . . ? C14 N9 C15 N10 -176.69(16) . . . . ? C16 N10 C15 O5 -15.8(3) . . . . ? C9 N10 C15 O5 -169.02(19) . . . . ? C16 N10 C15 N9 163.27(16) . . . . ? C9 N10 C15 N9 10.1(2) . . . . ? C17 O6 Mg2 O7W1 56.4(3) . . . . ? C17 O6 Mg2 O8W1 150.3(4) . . . . ? C17 O6 Mg2 O6W -11.0(3) . . . . ? C17 O6 Mg2 O9W -23.4(13) . . . . ? C17 O6 Mg2 O5W -115.4(3) . . . . ? C17 O6 Mg2 O9W1 -138.8(11) . . . . ? C17 O6 Mg2 O8W 159.0(3) . . . . ? C17 O6 Mg2 O6W1 -35.7(3) . . . . ? C17 O6 Mg2 O7W 77.3(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4W H1W4 Cl2 0.84(3) 2.48(3) 3.2268(17) 149(3) . O4W H2W4 O10W 0.82(3) 2.09(3) 2.865(2) 156(3) . O3W H1W3 Cl3 0.83(3) 2.27(3) 3.0870(16) 167(3) . O3W H2W3 O11W 0.86(3) 1.85(3) 2.711(2) 175(3) . O2W H1W2 Cl2 0.86(3) 2.30(3) 3.1166(17) 160(3) . O2W H2W2 Cl1 0.77(3) 2.37(3) 3.1339(17) 172(3) . O1W H1W1 O1 0.86(3) 1.99(3) 2.843(2) 170(3) . O1W H2W1 O8W1 0.90(3) 2.08(3) 2.964(6) 165(3) 2_765 O1W H2W1 O8W 0.90(3) 2.15(3) 3.003(6) 158(3) 2_765 O5W H1W5 Cl2 0.87(4) 2.26(4) 3.1237(18) 170(3) 1_665 O5W H2W5 O1 0.80(4) 1.94(4) 2.722(2) 166(4) 2_765 O11W H111 Cl4 0.81(3) 2.37(3) 3.1826(17) 175(3) 2_666 O11W H112 Cl3 0.81(3) 2.38(3) 3.1880(18) 172(3) 2_666 O10W H101 O4 0.83(3) 1.98(3) 2.766(2) 159(3) 1_455 O10W H102 O11W 0.81(3) 2.06(3) 2.859(2) 171(3) . O12W H121 Cl1 0.86(4) 2.31(4) 3.1620(18) 177(3) 1_565 O12W H122 Cl4 0.86(4) 2.25(4) 3.0973(19) 170(3) 2_666 O7W H1W7 O12W 0.86(6) 1.76(6) 2.559(4) 155(5) 1_655 O7W H2W7 O5 0.64(6) 2.22(6) 2.831(4) 161(7) . O6W H1W6 Cl4 0.92(7) 2.24(7) 3.077(3) 150(6) 1_665 O6W H2W6 Cl3 0.92(7) 2.24(7) 3.083(3) 152(6) 1_665 O8W H1W8 O10W 0.84(7) 2.00(7) 2.811(5) 163(6) 1_655 O8W H2W8 Cl2 0.71(7) 2.31(7) 3.003(5) 166(7) 2_765 O9W H1W9 Cl1 0.77(7) 2.62(7) 3.334(5) 154(7) 1_665 O9W H2W9 Cl3 0.80(2) 2.51(4) 3.233(5) 150(6) 1_665 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 28.71 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.701 _refine_diff_density_min -0.604 _refine_diff_density_rms 0.081 _database_code_depnum_ccdc_archive 'CCDC 970812'