# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name D.V.Graham E.Hevia A.R.Kennedy R.E.Mulvey C.T.O'Hara C.Talmard _publ_contact_author_name R.E.Mulvey _publ_contact_author_address ; Department of Pure & Applied Chemistry University of Strathclyde 295 Cathedral Street Glasgow G1 1XL UNITED KINGDOM ; _publ_contact_author_email R.E.MULVEY@STRATH.AC.UK _publ_section_title ;Building an extended inverse crown motif via alkali-metal-mediated alpha-magnesiation of furan ; _publ_contact_letter ; Dear Sir, Please find enclosed the single-crystal diffraction data needed for the submitted ms entitled Building an extended inverse crown motif via alkali-metal-mediated alpha-magnesiation of furan by DV Graham, E Hevia, AR Kennedy, RE Mulvey, CT OHara & C Talmard. ; data_new _database_code_depnum_ccdc_archive 'CCDC 287974' #---------------------------------------------- #----------------------COMPOUND 3-------------- #---------------------------------------------- _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H58 Mg2 N2 Na2 O9' _chemical_formula_weight 829.50 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.5185(4) _cell_length_b 12.6919(5) _cell_length_c 22.3919(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.043(2) _cell_angle_gamma 90.00 _cell_volume 4410.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 43750 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 23.99 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1768 _exptl_absorpt_coefficient_mu 0.128 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Nonius Kappa CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 49554 _diffrn_reflns_av_R_equivalents 0.148 _diffrn_reflns_av_sigmaI/netI 0.0855 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 23.97 _reflns_number_total 6884 _reflns_number_gt 5165 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Denzo & Collect' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution Shelxs _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a monoclinic twin with beta approx 90 degrees. Twin rule used 1 0 0 0 -1 0 0 0 -1 BASF refines to 0.40616 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^)+(0.0266P)^2^+4.2674P] 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 6884 _refine_ls_number_parameters 519 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0872 _refine_ls_R_factor_gt 0.0551 _refine_ls_wR_factor_ref 0.1245 _refine_ls_wR_factor_gt 0.1098 _refine_ls_goodness_of_fit_ref 1.029 _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 0.74963(9) -0.72684(10) -0.85053(6) 0.0243(3) Uani 1 1 d . . . Mg2 Mg 0.75207(9) -1.21638(10) -0.85038(6) 0.0232(3) Uani 1 1 d . . . Na3 Na 0.74626(12) -0.97489(13) -0.93936(6) 0.0286(4) Uani 1 1 d . . . Na4 Na 0.75228(12) -0.97492(13) -0.73006(6) 0.0269(3) Uani 1 1 d . . . O1 O 0.85566(18) -0.9268(2) -0.80625(13) 0.0299(7) Uani 1 1 d . . . O2 O 0.64862(18) -1.0114(2) -0.81029(13) 0.0287(7) Uani 1 1 d . . . O3 O 0.81771(19) -1.1420(2) -0.72500(13) 0.0323(8) Uani 1 1 d . . . O4 O 0.69161(19) -0.8043(2) -0.72684(13) 0.0318(8) Uani 1 1 d . . . O5 O 0.6663(2) -0.8156(2) -0.96229(14) 0.0355(8) Uani 1 1 d . . . O6 O 0.84641(19) -1.1249(2) -0.95292(13) 0.0321(7) Uani 1 1 d . . . O7 O 0.6546(2) -1.0477(2) -0.65617(15) 0.0384(8) Uani 1 1 d . . . O8 O 0.8500(2) -0.9011(2) -0.65444(15) 0.0390(8) Uani 1 1 d . . . O9 O 0.7265(2) -1.0028(2) -1.04129(13) 0.0401(9) Uani 1 1 d . . . N1 N 0.8340(2) -0.5842(3) -0.85699(15) 0.0272(9) Uani 1 1 d . . . N2 N 0.6707(2) -0.3592(2) -0.84278(16) 0.0255(8) Uani 1 1 d . . . C1 C 0.8853(3) -0.5784(4) -0.8016(2) 0.0378(12) Uani 1 1 d . . . H1A H 0.9137 -0.6463 -0.7946 0.057 Uiso 1 1 calc R . . H1B H 0.8473 -0.5621 -0.7679 0.057 Uiso 1 1 calc R . . H1C H 0.9290 -0.5231 -0.8055 0.057 Uiso 1 1 calc R . . C2 C 0.8939(3) -0.6021(4) -0.9072(2) 0.0382(13) Uani 1 1 d . . . H2A H 0.9272 -0.6663 -0.8999 0.057 Uiso 1 1 calc R . . H2B H 0.9331 -0.5419 -0.9107 0.057 Uiso 1 1 calc R . . H2C H 0.8610 -0.6098 -0.9443 0.057 Uiso 1 1 calc R . . C3 C 0.7913(3) -0.4817(3) -0.8701(2) 0.0327(11) Uani 1 1 d . . . H3A H 0.7708 -0.4817 -0.9119 0.039 Uiso 1 1 calc R . . H3B H 0.8340 -0.4242 -0.8658 0.039 Uiso 1 1 calc R . . C4 C 0.7156(3) -0.4607(3) -0.8287(2) 0.0373(12) Uani 1 1 d . . . H4A H 0.6739 -0.5194 -0.8321 0.045 Uiso 1 1 calc R . . H4B H 0.7366 -0.4585 -0.7870 0.045 Uiso 1 1 calc R . . C5 C 0.6112(3) -0.3388(4) -0.7927(2) 0.0424(13) Uani 1 1 d . . . H5A H 0.5697 -0.3968 -0.7896 0.064 Uiso 1 1 calc R . . H5B H 0.5803 -0.2727 -0.7998 0.064 Uiso 1 1 calc R . . H5C H 0.6440 -0.3335 -0.7554 0.064 Uiso 1 1 calc R . . C6 C 0.6191(3) -0.3669(4) -0.8976(2) 0.0377(12) Uani 1 1 d . . . H6A H 0.5788 -0.4260 -0.8942 0.057 Uiso 1 1 calc R . . H6B H 0.6573 -0.3783 -0.9318 0.057 Uiso 1 1 calc R . . H6C H 0.5867 -0.3013 -0.9034 0.057 Uiso 1 1 calc R . . C7 C 0.8413(3) -0.8586(3) -0.85558(19) 0.0253(10) Uani 1 1 d . . . C8 C 0.9018(3) -0.8883(3) -0.89632(19) 0.0258(10) Uani 1 1 d . . . H8 H 0.9087 -0.8576 -0.9347 0.031 Uiso 1 1 calc R . . C9 C 0.9535(3) -0.9726(3) -0.8732(2) 0.0287(11) Uani 1 1 d . . . H9 H 1.0001 -1.0069 -0.8926 0.034 Uiso 1 1 calc R . . C10 C 0.9233(3) -0.9929(3) -0.8193(2) 0.0297(11) Uani 1 1 d . . . H10 H 0.9451 -1.0457 -0.7933 0.036 Uiso 1 1 calc R . . C11 C 0.6576(3) -1.0880(3) -0.85649(19) 0.0249(10) Uani 1 1 d . . . C12 C 0.5941(3) -1.0638(3) -0.8970(2) 0.0280(11) Uani 1 1 d . . . H12 H 0.5838 -1.1009 -0.9331 0.034 Uiso 1 1 calc R . . C13 C 0.5459(3) -0.9748(4) -0.8770(2) 0.0336(12) Uani 1 1 d . . . H13 H 0.4989 -0.9420 -0.8968 0.040 Uiso 1 1 calc R . . C14 C 0.5807(3) -0.9471(4) -0.8244(2) 0.0334(12) Uani 1 1 d . . . H14 H 0.5609 -0.8905 -0.8003 0.040 Uiso 1 1 calc R . . C15 C 0.8242(3) -1.2250(3) -0.7678(2) 0.0260(11) Uani 1 1 d . . . C16 C 0.8851(3) -1.2903(3) -0.7445(2) 0.0307(11) Uani 1 1 d . . . H16 H 0.9046 -1.3532 -0.7631 0.037 Uiso 1 1 calc R . . C17 C 0.9155(3) -1.2524(4) -0.6890(2) 0.0322(11) Uani 1 1 d . . . H17 H 0.9573 -1.2847 -0.6640 0.039 Uiso 1 1 calc R . . C18 C 0.8743(3) -1.1635(4) -0.6790(2) 0.0326(11) Uani 1 1 d . . . H18 H 0.8823 -1.1202 -0.6448 0.039 Uiso 1 1 calc R . . C19 C 0.6809(3) -0.7166(3) -0.7660(2) 0.0255(10) Uani 1 1 d . . . C20 C 0.6239(3) -0.6539(4) -0.7370(2) 0.0307(11) Uani 1 1 d . . . H20 H 0.6033 -0.5886 -0.7520 0.037 Uiso 1 1 calc R . . C21 C 0.5990(3) -0.6980(3) -0.6815(2) 0.0299(11) Uani 1 1 d . . . H21 H 0.5602 -0.6687 -0.6532 0.036 Uiso 1 1 calc R . . C22 C 0.6413(3) -0.7891(4) -0.67730(19) 0.0338(12) Uani 1 1 d . . . H22 H 0.6372 -0.8366 -0.6447 0.041 Uiso 1 1 calc R . . C23 C 0.6825(3) -0.7164(3) -0.9352(2) 0.0290(11) Uani 1 1 d . . . C24 C 0.6383(3) -0.6469(4) -0.9708(2) 0.0326(11) Uani 1 1 d . . . H24 H 0.6363 -0.5729 -0.9645 0.039 Uiso 1 1 calc R . . C25 C 0.5959(3) -0.7002(4) -1.0182(2) 0.0343(12) Uani 1 1 d . . . H25 H 0.5619 -0.6696 -1.0489 0.041 Uiso 1 1 calc R . . C26 C 0.6137(3) -0.8021(4) -1.0108(2) 0.0391(13) Uani 1 1 d . . . H26 H 0.5929 -0.8573 -1.0356 0.047 Uiso 1 1 calc R . . C27 C 0.8180(3) -1.2278(3) -0.93622(19) 0.0245(11) Uani 1 1 d . . . C28 C 0.8535(3) -1.2930(4) -0.9772(2) 0.0350(12) Uani 1 1 d . . . H28 H 0.8454 -1.3671 -0.9784 0.042 Uiso 1 1 calc R . . C29 C 0.9050(3) -1.2344(4) -1.0182(2) 0.0358(12) Uani 1 1 d . . . H29 H 0.9371 -1.2615 -1.0509 0.043 Uiso 1 1 calc R . . C30 C 0.8989(3) -1.1338(4) -1.0012(2) 0.0353(12) Uani 1 1 d . . . H30 H 0.9273 -1.0766 -1.0202 0.042 Uiso 1 1 calc R . . C31 C 0.5783(3) -1.0973(4) -0.6784(2) 0.0529(15) Uani 1 1 d . . . H31A H 0.5905 -1.1329 -0.7168 0.063 Uiso 1 1 calc R . . H31B H 0.5327 -1.0440 -0.6852 0.063 Uiso 1 1 calc R . . C32 C 0.5494(3) -1.1757(4) -0.6330(2) 0.0454(13) Uani 1 1 d . . . H32A H 0.5721 -1.2469 -0.6420 0.055 Uiso 1 1 calc R . . H32B H 0.4858 -1.1789 -0.6307 0.055 Uiso 1 1 calc R . . C33 C 0.5881(3) -1.1321(4) -0.5757(2) 0.0482(14) Uani 1 1 d . . . H33A H 0.5499 -1.0785 -0.5576 0.058 Uiso 1 1 calc R . . H33B H 0.5986 -1.1889 -0.5463 0.058 Uiso 1 1 calc R . . C34 C 0.6714(3) -1.0838(4) -0.5963(2) 0.0483(14) Uani 1 1 d . . . H34A H 0.6880 -1.0242 -0.5701 0.058 Uiso 1 1 calc R . . H34B H 0.7183 -1.1366 -0.5960 0.058 Uiso 1 1 calc R . . C35 C 0.8404(4) -0.8861(4) -0.5911(2) 0.0548(15) Uani 1 1 d . . . H35A H 0.8409 -0.9548 -0.5702 0.066 Uiso 1 1 calc R . . H35B H 0.7853 -0.8501 -0.5823 0.066 Uiso 1 1 calc R . . C36 C 0.9153(4) -0.8194(4) -0.5712(2) 0.0544(15) Uani 1 1 d . . . H36A H 0.9611 -0.8635 -0.5532 0.065 Uiso 1 1 calc R . . H36B H 0.8967 -0.7662 -0.5415 0.065 Uiso 1 1 calc R . . C37 C 0.9470(4) -0.7667(5) -0.6280(2) 0.0628(17) Uani 1 1 d . . . H37A H 0.9355 -0.6900 -0.6269 0.075 Uiso 1 1 calc R . . H37B H 1.0097 -0.7780 -0.6332 0.075 Uiso 1 1 calc R . . C38 C 0.8996(4) -0.8156(6) -0.6757(3) 0.087(2) Uani 1 1 d . . . H38A H 0.8611 -0.7630 -0.6945 0.105 Uiso 1 1 calc R . . H38B H 0.9404 -0.8411 -0.7065 0.105 Uiso 1 1 calc R . . C39 C 0.7018(3) -1.1009(4) -1.0695(2) 0.0375(12) Uani 1 1 d . . . H39A H 0.6413 -1.1188 -1.0597 0.045 Uiso 1 1 calc R . . H39B H 0.7395 -1.1591 -1.0559 0.045 Uiso 1 1 calc R . . C40 C 0.7120(3) -1.0829(4) -1.1351(2) 0.0478(14) Uani 1 1 d . . . H40A H 0.6590 -1.0524 -1.1526 0.057 Uiso 1 1 calc R . . H40B H 0.7260 -1.1493 -1.1561 0.057 Uiso 1 1 calc R . . C41 C 0.7862(4) -1.0058(4) -1.1383(2) 0.0522(15) Uani 1 1 d . . . H41A H 0.8423 -1.0429 -1.1375 0.063 Uiso 1 1 calc R . . H41B H 0.7828 -0.9622 -1.1749 0.063 Uiso 1 1 calc R . . C42 C 0.7740(3) -0.9395(4) -1.0829(2) 0.0430(13) Uani 1 1 d . . . H42A H 0.8305 -0.9194 -1.0659 0.052 Uiso 1 1 calc R . . H42B H 0.7416 -0.8745 -1.0926 0.052 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 0.0280(8) 0.0241(8) 0.0207(8) 0.0000(6) 0.0030(7) 0.0033(6) Mg2 0.0257(8) 0.0228(8) 0.0210(8) 0.0014(6) 0.0018(7) 0.0034(6) Na3 0.0325(8) 0.0266(8) 0.0268(8) 0.0004(8) -0.0007(9) -0.0039(7) Na4 0.0306(8) 0.0239(8) 0.0263(8) 0.0002(8) 0.0010(9) 0.0023(7) O1 0.0321(18) 0.0290(17) 0.0285(17) 0.0063(15) 0.0032(14) 0.0064(14) O2 0.0281(17) 0.0269(17) 0.0312(18) -0.0024(15) 0.0032(13) 0.0067(14) O3 0.0407(18) 0.0295(18) 0.0265(18) -0.0006(15) -0.0069(15) 0.0123(14) O4 0.0433(19) 0.0267(18) 0.0256(18) 0.0026(15) 0.0082(14) 0.0078(14) O5 0.044(2) 0.0302(18) 0.0321(19) -0.0046(15) -0.0105(16) 0.0048(15) O6 0.0374(18) 0.0274(18) 0.0316(19) 0.0028(14) 0.0042(14) -0.0025(14) O7 0.0388(19) 0.0338(19) 0.043(2) 0.0069(16) 0.0050(16) -0.0032(15) O8 0.047(2) 0.0321(19) 0.038(2) -0.0058(16) -0.0082(16) -0.0072(15) O9 0.061(3) 0.0315(19) 0.0279(17) 0.0005(14) 0.0021(15) 0.0051(15) N1 0.030(2) 0.025(2) 0.027(2) 0.0030(17) 0.0014(17) 0.0094(16) N2 0.0246(19) 0.0214(19) 0.030(2) 0.0032(17) -0.0006(16) 0.0061(15) C1 0.035(3) 0.038(3) 0.041(3) -0.008(2) 0.000(2) 0.003(2) C2 0.041(3) 0.035(3) 0.038(3) 0.005(2) 0.013(2) -0.004(2) C3 0.033(2) 0.027(2) 0.039(3) 0.000(2) 0.004(2) 0.000(2) C4 0.036(3) 0.029(3) 0.048(3) 0.003(2) 0.002(2) 0.004(2) C5 0.034(3) 0.046(3) 0.047(3) 0.013(3) 0.007(2) 0.005(2) C6 0.040(3) 0.028(3) 0.044(3) -0.001(2) -0.004(2) 0.000(2) C7 0.028(2) 0.025(2) 0.023(2) -0.001(2) 0.001(2) -0.0025(19) C8 0.027(3) 0.028(3) 0.022(2) -0.002(2) 0.0020(19) -0.004(2) C9 0.022(3) 0.023(3) 0.041(3) -0.003(2) 0.008(2) 0.0033(19) C10 0.028(3) 0.023(3) 0.038(3) 0.005(2) -0.004(2) 0.007(2) C11 0.029(2) 0.026(3) 0.020(2) 0.000(2) 0.003(2) -0.001(2) C12 0.032(3) 0.027(3) 0.025(3) 0.003(2) -0.001(2) -0.001(2) C13 0.026(3) 0.029(3) 0.045(3) 0.003(2) -0.003(2) 0.005(2) C14 0.025(3) 0.030(3) 0.045(3) 0.002(2) 0.008(2) 0.013(2) C15 0.032(3) 0.027(3) 0.019(2) 0.000(2) 0.003(2) 0.000(2) C16 0.036(3) 0.022(3) 0.034(3) -0.005(2) -0.001(2) 0.006(2) C17 0.030(3) 0.033(3) 0.034(3) -0.001(2) -0.009(2) 0.004(2) C18 0.042(3) 0.028(3) 0.028(3) -0.003(2) -0.008(2) 0.007(2) C19 0.027(2) 0.020(3) 0.030(3) 0.001(2) 0.001(2) -0.0028(19) C20 0.034(3) 0.027(3) 0.032(3) 0.007(2) 0.008(2) 0.006(2) C21 0.036(3) 0.026(3) 0.028(3) -0.011(2) 0.010(2) -0.001(2) C22 0.049(3) 0.031(3) 0.022(3) 0.002(2) 0.012(2) 0.005(2) C23 0.028(3) 0.026(3) 0.033(3) -0.008(2) 0.008(2) 0.001(2) C24 0.039(3) 0.029(3) 0.029(3) 0.003(2) -0.004(2) 0.009(2) C25 0.035(3) 0.044(3) 0.024(3) 0.003(2) -0.007(2) 0.016(2) C26 0.040(3) 0.047(3) 0.031(3) -0.009(3) -0.013(2) 0.004(2) C27 0.027(3) 0.027(3) 0.019(2) 0.005(2) 0.001(2) -0.0027(19) C28 0.049(3) 0.024(3) 0.032(3) 0.003(2) 0.004(2) 0.005(2) C29 0.039(3) 0.049(3) 0.020(3) 0.003(2) 0.006(2) 0.012(3) C30 0.031(3) 0.046(3) 0.028(3) 0.010(2) 0.002(2) -0.005(2) C31 0.052(4) 0.059(4) 0.048(4) 0.015(3) -0.005(3) -0.013(3) C32 0.045(3) 0.043(3) 0.048(3) 0.003(3) 0.009(3) -0.007(3) C33 0.055(3) 0.051(4) 0.038(3) 0.007(3) 0.007(3) -0.008(3) C34 0.045(3) 0.054(4) 0.045(3) 0.003(3) 0.002(3) -0.014(3) C35 0.062(4) 0.060(4) 0.042(4) -0.003(3) -0.005(3) -0.021(3) C36 0.058(4) 0.059(4) 0.046(4) -0.002(3) -0.006(3) -0.013(3) C37 0.070(4) 0.072(4) 0.046(4) -0.018(3) 0.014(3) -0.029(3) C38 0.086(5) 0.119(6) 0.056(4) 0.002(4) -0.002(4) -0.069(5) C39 0.038(3) 0.035(3) 0.039(3) -0.007(2) -0.007(2) 0.000(2) C40 0.040(3) 0.065(4) 0.038(3) -0.016(3) 0.000(2) 0.005(3) C41 0.047(3) 0.080(4) 0.030(3) -0.007(3) 0.004(2) 0.002(3) C42 0.052(3) 0.041(3) 0.036(3) 0.004(2) 0.006(2) 0.003(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 C23 2.166(5) . ? Mg1 C19 2.178(5) . ? Mg1 C7 2.198(4) . ? Mg1 N1 2.239(4) . ? Mg1 Na3 3.724(2) . ? Mg2 C15 2.163(5) . ? Mg2 C27 2.183(4) . ? Mg2 C11 2.197(4) . ? Mg2 N2 2.216(4) 1_545 ? Mg2 Na3 3.657(2) . ? Na3 O9 2.330(3) . ? Na3 O5 2.427(3) . ? Na3 O6 2.476(3) . ? Na3 C11 2.721(4) . ? Na3 C12 2.784(5) . ? Na3 C7 2.805(4) . ? Na3 C8 2.821(5) . ? Na4 O3 2.354(3) . ? Na4 O4 2.363(3) . ? Na4 O1 2.421(3) . ? Na4 O7 2.427(3) . ? Na4 O2 2.455(3) . ? Na4 O8 2.458(3) . ? O1 C10 1.375(5) . ? O1 C7 1.422(5) . ? O2 C14 1.370(5) . ? O2 C11 1.426(5) . ? O3 C18 1.380(5) . ? O3 C15 1.429(5) . ? O4 C22 1.370(5) . ? O4 C19 1.426(5) . ? O5 C26 1.370(5) . ? O5 C23 1.420(5) . ? O6 C30 1.359(5) . ? O6 C27 1.429(5) . ? O7 C31 1.431(6) . ? O7 C34 1.441(6) . ? O8 C38 1.413(6) . ? O8 C35 1.438(6) . ? O9 C42 1.435(5) . ? O9 C39 1.447(5) . ? N1 C1 1.475(6) . ? N1 C2 1.477(5) . ? N1 C3 1.489(5) . ? N2 C6 1.469(6) . ? N2 C5 1.477(6) . ? N2 C4 1.497(5) . ? N2 Mg2 2.216(4) 1_565 ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.520(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.363(6) . ? C8 C9 1.434(6) . ? C8 H8 0.9500 . ? C9 C10 1.320(7) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.372(6) . ? C12 C13 1.426(6) . ? C12 H12 0.9500 . ? C13 C14 1.342(7) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.361(6) . ? C16 C17 1.411(6) . ? C16 H16 0.9500 . ? C17 C18 1.317(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.355(6) . ? C20 C21 1.416(6) . ? C20 H20 0.9500 . ? C21 C22 1.333(6) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.373(6) . ? C24 C25 1.421(7) . ? C24 H24 0.9500 . ? C25 C26 1.332(6) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.352(6) . ? C28 C29 1.427(7) . ? C28 H28 0.9500 . ? C29 C30 1.336(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.492(7) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.520(7) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.503(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.506(7) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.520(7) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.437(7) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.496(6) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.513(7) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.511(6) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? 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 C23 Mg1 C19 121.42(17) . . ? C23 Mg1 C7 108.20(16) . . ? C19 Mg1 C7 114.05(16) . . ? C23 Mg1 N1 100.07(15) . . ? C19 Mg1 N1 107.16(15) . . ? C7 Mg1 N1 103.49(14) . . ? C23 Mg1 Na3 65.03(12) . . ? C19 Mg1 Na3 120.53(12) . . ? C7 Mg1 Na3 48.57(11) . . ? N1 Mg1 Na3 131.07(10) . . ? C15 Mg2 C27 120.44(16) . . ? C15 Mg2 C11 115.85(17) . . ? C27 Mg2 C11 107.93(16) . . ? C15 Mg2 N2 100.80(15) . 1_545 ? C27 Mg2 N2 106.28(15) . 1_545 ? C11 Mg2 N2 103.37(14) . 1_545 ? C15 Mg2 Na3 121.39(12) . . ? C27 Mg2 Na3 65.63(12) . . ? C11 Mg2 Na3 47.79(11) . . ? N2 Mg2 Na3 135.54(10) 1_545 . ? O9 Na3 O5 81.52(11) . . ? O9 Na3 O6 81.10(11) . . ? O5 Na3 O6 159.27(12) . . ? O9 Na3 C11 121.44(14) . . ? O5 Na3 C11 108.97(13) . . ? O6 Na3 C11 89.77(12) . . ? O9 Na3 C12 99.29(14) . . ? O5 Na3 C12 88.64(13) . . ? O6 Na3 C12 105.24(12) . . ? C11 Na3 C12 28.84(12) . . ? O9 Na3 C7 143.51(14) . . ? O5 Na3 C7 88.35(12) . . ? O6 Na3 C7 99.04(12) . . ? C11 Na3 C7 95.02(11) . . ? C12 Na3 C7 115.50(14) . . ? O9 Na3 C8 120.39(14) . . ? O5 Na3 C8 100.65(13) . . ? O6 Na3 C8 78.72(12) . . ? C11 Na3 C8 113.93(13) . . ? C12 Na3 C8 140.07(13) . . ? C7 Na3 C8 28.05(12) . . ? O9 Na3 Mg2 114.18(9) . . ? O5 Na3 Mg2 145.69(10) . . ? O6 Na3 Mg2 53.65(8) . . ? C11 Na3 Mg2 36.72(9) . . ? C12 Na3 Mg2 59.68(9) . . ? C7 Na3 Mg2 93.67(10) . . ? C8 Na3 Mg2 96.86(10) . . ? O9 Na3 Mg1 130.81(9) . . ? O5 Na3 Mg1 54.24(8) . . ? O6 Na3 Mg1 134.97(9) . . ? C11 Na3 Mg1 95.08(10) . . ? C12 Na3 Mg1 99.90(11) . . ? C7 Na3 Mg1 35.97(9) . . ? C8 Na3 Mg1 58.45(9) . . ? Mg2 Na3 Mg1 114.66(4) . . ? O3 Na4 O4 175.03(12) . . ? O3 Na4 O1 88.56(11) . . ? O4 Na4 O1 93.14(11) . . ? O3 Na4 O7 83.92(11) . . ? O4 Na4 O7 94.52(11) . . ? O1 Na4 O7 172.21(12) . . ? O3 Na4 O2 98.50(11) . . ? O4 Na4 O2 86.23(11) . . ? O1 Na4 O2 88.05(10) . . ? O7 Na4 O2 91.04(12) . . ? O3 Na4 O8 92.54(12) . . ? O4 Na4 O8 82.83(11) . . ? O1 Na4 O8 88.89(12) . . ? O7 Na4 O8 93.47(11) . . ? O2 Na4 O8 168.46(12) . . ? C10 O1 C7 109.0(3) . . ? C10 O1 Na4 120.2(3) . . ? C7 O1 Na4 126.7(2) . . ? C14 O2 C11 108.3(3) . . ? C14 O2 Na4 124.1(3) . . ? C11 O2 Na4 126.5(2) . . ? C18 O3 C15 108.0(3) . . ? C18 O3 Na4 119.2(3) . . ? C15 O3 Na4 131.5(2) . . ? C22 O4 C19 108.7(3) . . ? C22 O4 Na4 112.4(3) . . ? C19 O4 Na4 138.0(3) . . ? C26 O5 C23 109.5(4) . . ? C26 O5 Na3 125.2(3) . . ? C23 O5 Na3 123.9(3) . . ? C30 O6 C27 108.5(3) . . ? C30 O6 Na3 122.6(3) . . ? C27 O6 Na3 118.5(2) . . ? C31 O7 C34 109.5(3) . . ? C31 O7 Na4 116.6(3) . . ? C34 O7 Na4 130.0(3) . . ? C38 O8 C35 106.7(4) . . ? C38 O8 Na4 113.4(3) . . ? C35 O8 Na4 131.7(3) . . ? C42 O9 C39 109.6(3) . . ? C42 O9 Na3 118.9(3) . . ? C39 O9 Na3 126.3(3) . . ? C1 N1 C2 107.9(3) . . ? C1 N1 C3 111.2(3) . . ? C2 N1 C3 105.3(3) . . ? C1 N1 Mg1 107.5(3) . . ? C2 N1 Mg1 107.1(3) . . ? C3 N1 Mg1 117.4(3) . . ? C6 N2 C5 107.8(3) . . ? C6 N2 C4 111.9(3) . . ? C5 N2 C4 106.4(3) . . ? C6 N2 Mg2 107.5(3) . 1_565 ? C5 N2 Mg2 105.8(3) . 1_565 ? C4 N2 Mg2 117.0(3) . 1_565 ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 H2A 109.5 . . ? N1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? N1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N1 C3 C4 112.2(3) . . ? N1 C3 H3A 109.2 . . ? C4 C3 H3A 109.2 . . ? N1 C3 H3B 109.2 . . ? C4 C3 H3B 109.2 . . ? H3A C3 H3B 107.9 . . ? N2 C4 C3 112.5(4) . . ? N2 C4 H4A 109.1 . . ? C3 C4 H4A 109.1 . . ? N2 C4 H4B 109.1 . . ? C3 C4 H4B 109.1 . . ? H4A C4 H4B 107.8 . . ? N2 C5 H5A 109.5 . . ? N2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N2 C6 H6A 109.5 . . ? N2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 O1 104.1(3) . . ? C8 C7 Mg1 133.8(3) . . ? O1 C7 Mg1 121.7(3) . . ? C8 C7 Na3 76.6(3) . . ? O1 C7 Na3 106.3(2) . . ? Mg1 C7 Na3 95.46(15) . . ? C7 C8 C9 110.5(4) . . ? C7 C8 Na3 75.3(2) . . ? C9 C8 Na3 108.2(3) . . ? C7 C8 H8 124.7 . . ? C9 C8 H8 124.7 . . ? Na3 C8 H8 87.1 . . ? C10 C9 C8 106.1(4) . . ? C10 C9 H9 127.0 . . ? C8 C9 H9 127.0 . . ? C9 C10 O1 110.3(4) . . ? C9 C10 H10 124.8 . . ? O1 C10 H10 124.8 . . ? C12 C11 O2 104.8(3) . . ? C12 C11 Mg2 133.3(3) . . ? O2 C11 Mg2 121.7(3) . . ? C12 C11 Na3 78.1(3) . . ? O2 C11 Na3 100.6(2) . . ? Mg2 C11 Na3 95.49(15) . . ? C11 C12 C13 110.3(4) . . ? C11 C12 Na3 73.0(2) . . ? C13 C12 Na3 103.4(3) . . ? C11 C12 H12 124.9 . . ? C13 C12 H12 124.9 . . ? Na3 C12 H12 93.0 . . ? C14 C13 C12 105.8(4) . . ? C14 C13 H13 127.1 . . ? C12 C13 H13 127.1 . . ? C13 C14 O2 110.8(4) . . ? C13 C14 H14 124.6 . . ? O2 C14 H14 124.6 . . ? C16 C15 O3 103.9(4) . . ? C16 C15 Mg2 135.9(3) . . ? O3 C15 Mg2 119.9(3) . . ? C15 C16 C17 111.2(4) . . ? C15 C16 H16 124.4 . . ? C17 C16 H16 124.4 . . ? C18 C17 C16 106.3(4) . . ? C18 C17 H17 126.9 . . ? C16 C17 H17 126.9 . . ? C17 C18 O3 110.5(4) . . ? C17 C18 H18 124.7 . . ? O3 C18 H18 124.7 . . ? C20 C19 O4 103.9(4) . . ? C20 C19 Mg1 140.5(3) . . ? O4 C19 Mg1 115.5(3) . . ? C19 C20 C21 111.5(4) . . ? C19 C20 H20 124.2 . . ? C21 C20 H20 124.2 . . ? C22 C21 C20 105.6(4) . . ? C22 C21 H21 127.2 . . ? C20 C21 H21 127.2 . . ? C21 C22 O4 110.2(4) . . ? C21 C22 H22 124.9 . . ? O4 C22 H22 124.9 . . ? C24 C23 O5 103.5(4) . . ? C24 C23 Mg1 141.9(3) . . ? O5 C23 Mg1 113.9(3) . . ? C23 C24 C25 111.0(4) . . ? C23 C24 H24 124.5 . . ? C25 C24 H24 124.5 . . ? C26 C25 C24 105.9(4) . . ? C26 C25 H25 127.1 . . ? C24 C25 H25 127.1 . . ? C25 C26 O5 110.1(4) . . ? C25 C26 H26 124.9 . . ? O5 C26 H26 124.9 . . ? C28 C27 O6 104.8(4) . . ? C28 C27 Mg2 146.0(3) . . ? O6 C27 Mg2 108.3(3) . . ? C27 C28 C29 110.3(4) . . ? C27 C28 H28 124.8 . . ? C29 C28 H28 124.8 . . ? C30 C29 C28 105.9(4) . . ? C30 C29 H29 127.0 . . ? C28 C29 H29 127.0 . . ? C29 C30 O6 110.4(4) . . ? C29 C30 H30 124.8 . . ? O6 C30 H30 124.8 . . ? O7 C31 C32 107.8(4) . . ? O7 C31 H31A 110.1 . . ? C32 C31 H31A 110.1 . . ? O7 C31 H31B 110.1 . . ? C32 C31 H31B 110.1 . . ? H31A C31 H31B 108.5 . . ? C31 C32 C33 102.3(4) . . ? C31 C32 H32A 111.3 . . ? C33 C32 H32A 111.3 . . ? C31 C32 H32B 111.3 . . ? C33 C32 H32B 111.3 . . ? H32A C32 H32B 109.2 . . ? C34 C33 C32 103.3(4) . . ? C34 C33 H33A 111.1 . . ? C32 C33 H33A 111.1 . . ? C34 C33 H33B 111.1 . . ? C32 C33 H33B 111.1 . . ? H33A C33 H33B 109.1 . . ? O7 C34 C33 105.1(4) . . ? O7 C34 H34A 110.7 . . ? C33 C34 H34A 110.7 . . ? O7 C34 H34B 110.7 . . ? C33 C34 H34B 110.7 . . ? H34A C34 H34B 108.8 . . ? O8 C35 C36 106.7(4) . . ? O8 C35 H35A 110.4 . . ? C36 C35 H35A 110.4 . . ? O8 C35 H35B 110.4 . . ? C36 C35 H35B 110.4 . . ? H35A C35 H35B 108.6 . . ? C35 C36 C37 104.4(4) . . ? C35 C36 H36A 110.9 . . ? C37 C36 H36A 110.9 . . ? C35 C36 H36B 110.9 . . ? C37 C36 H36B 110.9 . . ? H36A C36 H36B 108.9 . . ? C38 C37 C36 105.5(5) . . ? C38 C37 H37A 110.6 . . ? C36 C37 H37A 110.6 . . ? C38 C37 H37B 110.6 . . ? C36 C37 H37B 110.6 . . ? H37A C37 H37B 108.8 . . ? O8 C38 C37 111.1(5) . . ? O8 C38 H38A 109.4 . . ? C37 C38 H38A 109.4 . . ? O8 C38 H38B 109.4 . . ? C37 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? O9 C39 C40 105.6(4) . . ? O9 C39 H39A 110.6 . . ? C40 C39 H39A 110.6 . . ? O9 C39 H39B 110.6 . . ? C40 C39 H39B 110.6 . . ? H39A C39 H39B 108.8 . . ? C39 C40 C41 103.1(4) . . ? C39 C40 H40A 111.1 . . ? C41 C40 H40A 111.1 . . ? C39 C40 H40B 111.1 . . ? C41 C40 H40B 111.1 . . ? H40A C40 H40B 109.1 . . ? C42 C41 C40 103.0(4) . . ? C42 C41 H41A 111.2 . . ? C40 C41 H41A 111.2 . . ? C42 C41 H41B 111.2 . . ? C40 C41 H41B 111.2 . . ? H41A C41 H41B 109.1 . . ? O9 C42 C41 106.6(4) . . ? O9 C42 H42A 110.4 . . ? C41 C42 H42A 110.4 . . ? O9 C42 H42B 110.4 . . ? C41 C42 H42B 110.4 . . ? H42A C42 H42B 108.6 . . ? 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 O3 Na4 O1 C10 -8.0(3) . . . . ? O4 Na4 O1 C10 167.3(3) . . . . ? O2 Na4 O1 C10 -106.6(3) . . . . ? O8 Na4 O1 C10 84.6(3) . . . . ? O3 Na4 O1 C7 146.6(3) . . . . ? O4 Na4 O1 C7 -38.1(3) . . . . ? O7 Na4 O1 C7 131.4(9) . . . . ? O2 Na4 O1 C7 48.0(3) . . . . ? O8 Na4 O1 C7 -120.8(3) . . . . ? O3 Na4 O2 C14 166.6(3) . . . . ? O4 Na4 O2 C14 -11.9(3) . . . . ? O1 Na4 O2 C14 -105.2(3) . . . . ? O7 Na4 O2 C14 82.6(3) . . . . ? O8 Na4 O2 C14 -30.4(8) . . . . ? O3 Na4 O2 C11 -26.8(3) . . . . ? O4 Na4 O2 C11 154.7(3) . . . . ? O1 Na4 O2 C11 61.5(3) . . . . ? O7 Na4 O2 C11 -110.8(3) . . . . ? O8 Na4 O2 C11 136.2(6) . . . . ? O1 Na4 O3 C18 101.0(3) . . . . ? O7 Na4 O3 C18 -81.0(3) . . . . ? O2 Na4 O3 C18 -171.2(3) . . . . ? O8 Na4 O3 C18 12.2(3) . . . . ? O1 Na4 O3 C15 -64.9(3) . . . . ? O7 Na4 O3 C15 113.1(3) . . . . ? O2 Na4 O3 C15 22.9(4) . . . . ? O8 Na4 O3 C15 -153.7(3) . . . . ? O1 Na4 O4 C22 -165.1(3) . . . . ? O7 Na4 O4 C22 16.3(3) . . . . ? O2 Na4 O4 C22 107.1(3) . . . . ? O8 Na4 O4 C22 -76.6(3) . . . . ? O1 Na4 O4 C19 27.5(4) . . . . ? O7 Na4 O4 C19 -151.1(4) . . . . ? O2 Na4 O4 C19 -60.4(4) . . . . ? O8 Na4 O4 C19 115.9(4) . . . . ? O9 Na3 O5 C26 21.7(4) . . . . ? O6 Na3 O5 C26 54.9(6) . . . . ? C11 Na3 O5 C26 -98.8(4) . . . . ? C12 Na3 O5 C26 -77.9(4) . . . . ? C7 Na3 O5 C26 166.5(4) . . . . ? C8 Na3 O5 C26 141.2(4) . . . . ? Mg2 Na3 O5 C26 -99.4(4) . . . . ? Mg1 Na3 O5 C26 178.8(4) . . . . ? O9 Na3 O5 C23 -143.5(3) . . . . ? O6 Na3 O5 C23 -110.2(4) . . . . ? C11 Na3 O5 C23 96.1(3) . . . . ? C12 Na3 O5 C23 116.9(3) . . . . ? C7 Na3 O5 C23 1.4(3) . . . . ? C8 Na3 O5 C23 -24.0(3) . . . . ? Mg2 Na3 O5 C23 95.5(3) . . . . ? Mg1 Na3 O5 C23 13.7(3) . . . . ? O9 Na3 O6 C30 40.8(3) . . . . ? O5 Na3 O6 C30 7.6(6) . . . . ? C11 Na3 O6 C30 162.8(3) . . . . ? C12 Na3 O6 C30 138.1(3) . . . . ? C7 Na3 O6 C30 -102.2(3) . . . . ? C8 Na3 O6 C30 -82.8(3) . . . . ? Mg2 Na3 O6 C30 169.9(3) . . . . ? Mg1 Na3 O6 C30 -100.3(3) . . . . ? O9 Na3 O6 C27 -100.0(3) . . . . ? O5 Na3 O6 C27 -133.3(4) . . . . ? C11 Na3 O6 C27 21.9(3) . . . . ? C12 Na3 O6 C27 -2.7(3) . . . . ? C7 Na3 O6 C27 117.0(3) . . . . ? C8 Na3 O6 C27 136.4(3) . . . . ? Mg2 Na3 O6 C27 29.1(2) . . . . ? Mg1 Na3 O6 C27 118.9(3) . . . . ? O3 Na4 O7 C31 -91.6(3) . . . . ? O4 Na4 O7 C31 93.1(3) . . . . ? O1 Na4 O7 C31 -76.3(10) . . . . ? O2 Na4 O7 C31 6.8(3) . . . . ? O8 Na4 O7 C31 176.2(3) . . . . ? O3 Na4 O7 C34 63.4(4) . . . . ? O4 Na4 O7 C34 -111.9(4) . . . . ? O1 Na4 O7 C34 78.7(10) . . . . ? O2 Na4 O7 C34 161.8(4) . . . . ? O8 Na4 O7 C34 -28.8(4) . . . . ? O3 Na4 O8 C38 119.7(4) . . . . ? O4 Na4 O8 C38 -62.1(4) . . . . ? O1 Na4 O8 C38 31.2(4) . . . . ? O7 Na4 O8 C38 -156.2(4) . . . . ? O2 Na4 O8 C38 -43.4(8) . . . . ? O3 Na4 O8 C35 -96.8(4) . . . . ? O4 Na4 O8 C35 81.4(4) . . . . ? O1 Na4 O8 C35 174.7(4) . . . . ? O7 Na4 O8 C35 -12.7(4) . . . . ? O2 Na4 O8 C35 100.1(7) . . . . ? O5 Na3 O9 C42 71.8(3) . . . . ? O6 Na3 O9 C42 -96.8(3) . . . . ? C11 Na3 O9 C42 178.9(3) . . . . ? C12 Na3 O9 C42 159.0(3) . . . . ? C7 Na3 O9 C42 -3.7(4) . . . . ? C8 Na3 O9 C42 -25.6(3) . . . . ? Mg2 Na3 O9 C42 -140.1(3) . . . . ? Mg1 Na3 O9 C42 47.2(3) . . . . ? O5 Na3 O9 C39 -136.4(3) . . . . ? O6 Na3 O9 C39 54.9(3) . . . . ? C11 Na3 O9 C39 -29.3(4) . . . . ? C12 Na3 O9 C39 -49.2(3) . . . . ? C7 Na3 O9 C39 148.1(3) . . . . ? C8 Na3 O9 C39 126.2(3) . . . . ? Mg2 Na3 O9 C39 11.7(4) . . . . ? Mg1 Na3 O9 C39 -161.0(3) . . . . ? C23 Mg1 N1 C1 179.7(3) . . . . ? C19 Mg1 N1 C1 52.2(3) . . . . ? C7 Mg1 N1 C1 -68.6(3) . . . . ? Na3 Mg1 N1 C1 -114.7(2) . . . . ? C23 Mg1 N1 C2 -64.5(3) . . . . ? C19 Mg1 N1 C2 168.0(3) . . . . ? C7 Mg1 N1 C2 47.2(3) . . . . ? Na3 Mg1 N1 C2 1.1(3) . . . . ? C23 Mg1 N1 C3 53.6(3) . . . . ? C19 Mg1 N1 C3 -73.9(3) . . . . ? C7 Mg1 N1 C3 165.2(3) . . . . ? Na3 Mg1 N1 C3 119.1(3) . . . . ? C1 N1 C3 C4 -73.9(4) . . . . ? C2 N1 C3 C4 169.5(4) . . . . ? Mg1 N1 C3 C4 50.5(4) . . . . ? C6 N2 C4 C3 73.6(5) . . . . ? C5 N2 C4 C3 -168.9(4) . . . . ? Mg2 N2 C4 C3 -51.0(4) 1_565 . . . ? N1 C3 C4 N2 -178.2(4) . . . . ? C10 O1 C7 C8 0.3(4) . . . . ? Na4 O1 C7 C8 -156.6(3) . . . . ? C10 O1 C7 Mg1 -172.5(3) . . . . ? Na4 O1 C7 Mg1 30.6(4) . . . . ? C10 O1 C7 Na3 80.2(3) . . . . ? Na4 O1 C7 Na3 -76.7(3) . . . . ? C23 Mg1 C7 C8 48.7(5) . . . . ? C19 Mg1 C7 C8 -173.0(4) . . . . ? N1 Mg1 C7 C8 -56.9(4) . . . . ? Na3 Mg1 C7 C8 76.7(4) . . . . ? C23 Mg1 C7 O1 -141.0(3) . . . . ? C19 Mg1 C7 O1 -2.6(4) . . . . ? N1 Mg1 C7 O1 113.4(3) . . . . ? Na3 Mg1 C7 O1 -113.0(3) . . . . ? O9 Na3 C7 C8 -43.3(4) . . . . ? O5 Na3 C7 C8 -116.6(3) . . . . ? O6 Na3 C7 C8 44.0(3) . . . . ? C11 Na3 C7 C8 134.5(3) . . . . ? C12 Na3 C7 C8 155.7(3) . . . . ? Mg2 Na3 C7 C8 97.7(3) . . . . ? Mg1 Na3 C7 C8 -133.7(3) . . . . ? O9 Na3 C7 O1 -144.2(2) . . . . ? O5 Na3 C7 O1 142.4(2) . . . . ? O6 Na3 C7 O1 -57.0(2) . . . . ? C11 Na3 C7 O1 33.5(3) . . . . ? C12 Na3 C7 O1 54.7(3) . . . . ? C8 Na3 C7 O1 -101.0(4) . . . . ? Mg2 Na3 C7 O1 -3.3(2) . . . . ? Mg1 Na3 C7 O1 125.3(3) . . . . ? O9 Na3 C7 Mg1 90.5(2) . . . . ? C8 Na3 C7 Mg1 133.7(3) . . . . ? O1 C7 C8 C9 -0.5(5) . . . . ? Mg1 C7 C8 C9 171.1(3) . . . . ? Na3 C7 C8 C9 -104.2(3) . . . . ? O1 C7 C8 Na3 103.8(3) . . . . ? Mg1 C7 C8 Na3 -84.7(4) . . . . ? O9 Na3 C8 C7 151.8(3) . . . . ? O5 Na3 C8 C7 65.5(3) . . . . ? O6 Na3 C8 C7 -135.7(3) . . . . ? C11 Na3 C8 C7 -51.0(3) . . . . ? C12 Na3 C8 C7 -35.3(4) . . . . ? Mg2 Na3 C8 C7 -84.9(3) . . . . ? Mg1 Na3 C8 C7 29.9(2) . . . . ? O9 Na3 C8 C9 -101.0(3) . . . . ? O5 Na3 C8 C9 172.6(3) . . . . ? O6 Na3 C8 C9 -28.5(3) . . . . ? C11 Na3 C8 C9 56.2(3) . . . . ? C12 Na3 C8 C9 71.9(4) . . . . ? C7 Na3 C8 C9 107.2(4) . . . . ? Mg2 Na3 C8 C9 22.3(3) . . . . ? Mg1 Na3 C8 C9 137.1(3) . . . . ? C7 C8 C9 C10 0.5(5) . . . . ? Na3 C8 C9 C10 -80.2(4) . . . . ? C8 C9 C10 O1 -0.3(5) . . . . ? C7 O1 C10 C9 0.0(5) . . . . ? Na4 O1 C10 C9 158.6(3) . . . . ? C14 O2 C11 C12 1.0(4) . . . . ? Na4 O2 C11 C12 -167.4(2) . . . . ? C14 O2 C11 Mg2 -175.3(3) . . . . ? Na4 O2 C11 Mg2 16.3(4) . . . . ? C14 O2 C11 Na3 81.4(3) . . . . ? Na4 O2 C11 Na3 -87.0(3) . . . . ? C15 Mg2 C11 C12 -171.2(4) . . . . ? C27 Mg2 C11 C12 50.4(5) . . . . ? N2 Mg2 C11 C12 -62.0(4) 1_545 . . . ? Na3 Mg2 C11 C12 78.8(4) . . . . ? C15 Mg2 C11 O2 3.9(4) . . . . ? C27 Mg2 C11 O2 -134.6(3) . . . . ? N2 Mg2 C11 O2 113.1(3) 1_545 . . . ? Na3 Mg2 C11 O2 -106.1(3) . . . . ? O9 Na3 C11 C12 -44.1(3) . . . . ? O5 Na3 C11 C12 47.5(3) . . . . ? O6 Na3 C11 C12 -123.5(3) . . . . ? C7 Na3 C11 C12 137.4(3) . . . . ? C8 Na3 C11 C12 158.9(3) . . . . ? Mg2 Na3 C11 C12 -133.2(3) . . . . ? Mg1 Na3 C11 C12 101.3(2) . . . . ? O9 Na3 C11 O2 -147.2(2) . . . . ? O5 Na3 C11 O2 -55.7(3) . . . . ? O6 Na3 C11 O2 133.4(2) . . . . ? C12 Na3 C11 O2 -103.1(3) . . . . ? C7 Na3 C11 O2 34.3(3) . . . . ? C8 Na3 C11 O2 55.8(3) . . . . ? Mg2 Na3 C11 O2 123.7(3) . . . . ? Mg1 Na3 C11 O2 -1.8(2) . . . . ? O2 C11 C12 C13 -0.4(5) . . . . ? Mg2 C11 C12 C13 175.3(3) . . . . ? Na3 C11 C12 C13 -98.4(3) . . . . ? O2 C11 C12 Na3 98.0(3) . . . . ? Mg2 C11 C12 Na3 -86.3(4) . . . . ? O9 Na3 C12 C11 143.0(3) . . . . ? O5 Na3 C12 C11 -135.8(3) . . . . ? O6 Na3 C12 C11 59.8(3) . . . . ? C7 Na3 C12 C11 -48.3(3) . . . . ? C8 Na3 C12 C11 -30.8(4) . . . . ? Mg2 Na3 C12 C11 30.4(2) . . . . ? Mg1 Na3 C12 C11 -82.5(2) . . . . ? O9 Na3 C12 C13 -109.5(3) . . . . ? O5 Na3 C12 C13 -28.4(3) . . . . ? O6 Na3 C12 C13 167.2(3) . . . . ? C11 Na3 C12 C13 107.5(4) . . . . ? C7 Na3 C12 C13 59.2(3) . . . . ? C8 Na3 C12 C13 76.7(4) . . . . ? Mg2 Na3 C12 C13 137.8(3) . . . . ? Mg1 Na3 C12 C13 24.9(3) . . . . ? C11 C12 C13 C14 -0.4(5) . . . . ? Na3 C12 C13 C14 -77.0(4) . . . . ? C12 C13 C14 O2 1.0(5) . . . . ? C11 O2 C14 C13 -1.3(5) . . . . ? Na4 O2 C14 C13 167.4(3) . . . . ? C18 O3 C15 C16 -0.5(4) . . . . ? Na4 O3 C15 C16 166.6(3) . . . . ? C18 O3 C15 Mg2 -175.8(3) . . . . ? Na4 O3 C15 Mg2 -8.7(5) . . . . ? C27 Mg2 C15 C16 -49.3(5) . . . . ? C11 Mg2 C15 C16 177.8(4) . . . . ? N2 Mg2 C15 C16 67.0(5) 1_545 . . . ? Na3 Mg2 C15 C16 -127.6(4) . . . . ? C27 Mg2 C15 O3 124.3(3) . . . . ? C11 Mg2 C15 O3 -8.7(4) . . . . ? N2 Mg2 C15 O3 -119.4(3) 1_545 . . . ? Na3 Mg2 C15 O3 45.9(3) . . . . ? O3 C15 C16 C17 0.9(5) . . . . ? Mg2 C15 C16 C17 175.1(3) . . . . ? C15 C16 C17 C18 -0.9(6) . . . . ? C16 C17 C18 O3 0.6(6) . . . . ? C15 O3 C18 C17 -0.1(5) . . . . ? Na4 O3 C18 C17 -169.0(3) . . . . ? C22 O4 C19 C20 -0.1(5) . . . . ? Na4 O4 C19 C20 167.6(3) . . . . ? C22 O4 C19 Mg1 -176.9(3) . . . . ? Na4 O4 C19 Mg1 -9.1(5) . . . . ? C23 Mg1 C19 C20 -52.3(6) . . . . ? C7 Mg1 C19 C20 175.4(5) . . . . ? N1 Mg1 C19 C20 61.5(5) . . . . ? Na3 Mg1 C19 C20 -129.9(5) . . . . ? C23 Mg1 C19 O4 122.8(3) . . . . ? C7 Mg1 C19 O4 -9.6(4) . . . . ? N1 Mg1 C19 O4 -123.5(3) . . . . ? Na3 Mg1 C19 O4 45.1(3) . . . . ? O4 C19 C20 C21 0.3(5) . . . . ? Mg1 C19 C20 C21 175.7(4) . . . . ? C19 C20 C21 C22 -0.4(6) . . . . ? C20 C21 C22 O4 0.3(5) . . . . ? C19 O4 C22 C21 -0.1(5) . . . . ? Na4 O4 C22 C21 -171.3(3) . . . . ? C26 O5 C23 C24 -1.0(5) . . . . ? Na3 O5 C23 C24 166.1(3) . . . . ? C26 O5 C23 Mg1 171.6(3) . . . . ? Na3 O5 C23 Mg1 -21.2(4) . . . . ? C19 Mg1 C23 C24 69.0(6) . . . . ? C7 Mg1 C23 C24 -156.3(5) . . . . ? N1 Mg1 C23 C24 -48.4(6) . . . . ? Na3 Mg1 C23 C24 -179.2(6) . . . . ? C19 Mg1 C23 O5 -99.4(3) . . . . ? C7 Mg1 C23 O5 35.3(3) . . . . ? N1 Mg1 C23 O5 143.3(3) . . . . ? Na3 Mg1 C23 O5 12.5(2) . . . . ? O5 C23 C24 C25 0.2(5) . . . . ? Mg1 C23 C24 C25 -168.9(4) . . . . ? C23 C24 C25 C26 0.7(6) . . . . ? C24 C25 C26 O5 -1.4(5) . . . . ? C23 O5 C26 C25 1.5(5) . . . . ? Na3 O5 C26 C25 -165.4(3) . . . . ? C30 O6 C27 C28 -1.8(5) . . . . ? Na3 O6 C27 C28 144.0(3) . . . . ? C30 O6 C27 Mg2 170.5(3) . . . . ? Na3 O6 C27 Mg2 -43.7(3) . . . . ? C15 Mg2 C27 C28 80.0(7) . . . . ? C11 Mg2 C27 C28 -143.8(6) . . . . ? N2 Mg2 C27 C28 -33.4(7) 1_545 . . . ? Na3 Mg2 C27 C28 -166.6(7) . . . . ? C15 Mg2 C27 O6 -86.6(3) . . . . ? C11 Mg2 C27 O6 49.6(3) . . . . ? N2 Mg2 C27 O6 160.0(2) 1_545 . . . ? Na3 Mg2 C27 O6 26.8(2) . . . . ? O6 C27 C28 C29 1.3(5) . . . . ? Mg2 C27 C28 C29 -165.5(5) . . . . ? C27 C28 C29 C30 -0.4(6) . . . . ? C28 C29 C30 O6 -0.8(5) . . . . ? C27 O6 C30 C29 1.7(5) . . . . ? Na3 O6 C30 C29 -142.5(3) . . . . ? C34 O7 C31 C32 -5.3(6) . . . . ? Na4 O7 C31 C32 154.6(3) . . . . ? O7 C31 C32 C33 24.7(5) . . . . ? C31 C32 C33 C34 -34.0(5) . . . . ? C31 O7 C34 C33 -16.8(6) . . . . ? Na4 O7 C34 C33 -173.2(3) . . . . ? C32 C33 C34 O7 31.6(5) . . . . ? C38 O8 C35 C36 -24.6(6) . . . . ? Na4 O8 C35 C36 -169.8(3) . . . . ? O8 C35 C36 C37 19.9(6) . . . . ? C35 C36 C37 C38 -8.1(7) . . . . ? C35 O8 C38 C37 20.0(7) . . . . ? Na4 O8 C38 C37 172.4(5) . . . . ? C36 C37 C38 O8 -7.0(8) . . . . ? C42 O9 C39 C40 -16.9(5) . . . . ? Na3 O9 C39 C40 -170.9(3) . . . . ? O9 C39 C40 C41 31.7(5) . . . . ? C39 C40 C41 C42 -34.1(5) . . . . ? C39 O9 C42 C41 -5.1(5) . . . . ? Na3 O9 C42 C41 151.1(3) . . . . ? C40 C41 C42 O9 24.6(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 23.97 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.286 _refine_diff_density_min -0.281 _refine_diff_density_rms 0.061 #===END #-------------------------------------------------- #------------------------COMPOUND 4---------------- #------------------------------------------------- data_grem163 _database_code_depnum_ccdc_archive 'CCDC 287975' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H100 Mg N9 Na' _chemical_formula_weight 814.64 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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' 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' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.3726(3) _cell_length_b 14.8374(2) _cell_length_c 21.3411(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.145(1) _cell_angle_gamma 90.00 _cell_volume 5184.31(15) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 12205 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'fragment of plate' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.044 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Nonius Kappa CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 92196 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_av_sigmaI/netI 0.0329 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.41 _diffrn_reflns_theta_max 27.53 _reflns_number_total 11844 _reflns_number_gt 8916 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Denzo & Collect' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution SIR _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+2.9858P] 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 11844 _refine_ls_number_parameters 567 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0772 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.1428 _refine_ls_wR_factor_gt 0.1232 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg -0.23661(3) 0.73033(3) 1.23564(2) 0.02347(12) Uani 1 1 d . . . Na1 Na 0.26512(4) 0.69269(4) 1.02955(3) 0.03252(15) Uani 1 1 d . . . N1 N 0.39785(9) 0.78488(11) 1.04272(9) 0.0463(4) Uani 1 1 d . . . N2 N 0.26895(11) 0.73968(10) 1.14149(7) 0.0419(4) Uani 1 1 d . . . N3 N 0.14375(9) 0.83107(11) 1.05658(8) 0.0415(4) Uani 1 1 d . . . N4 N 0.25273(11) 0.69009(11) 0.91070(7) 0.0472(4) Uani 1 1 d . . . N5 N 0.16441(10) 0.57082(11) 1.00434(9) 0.0505(4) Uani 1 1 d . . . N6 N 0.33289(10) 0.51039(10) 1.04813(6) 0.0375(3) Uani 1 1 d . . . N7 N -0.33355(7) 0.65694(8) 1.26953(6) 0.0238(3) Uani 1 1 d . A . N8 N -0.25248(8) 0.82990(9) 1.17055(6) 0.0274(3) Uani 1 1 d . A . N9 N -0.11967(11) 0.69863(13) 1.26262(10) 0.0251(4) Uani 0.80 1 d P A 1 C1 C 0.46200(13) 0.71788(15) 1.03291(14) 0.0672(7) Uani 1 1 d . . . H1A H 0.4603 0.6969 0.9894 0.101 Uiso 1 1 calc R . . H1B H 0.4533 0.6667 1.0612 0.101 Uiso 1 1 calc R . . H1C H 0.5154 0.7451 1.0416 0.101 Uiso 1 1 calc R . . C2 C 0.41580(14) 0.86181(16) 1.00214(16) 0.0781(9) Uani 1 1 d . . . H2A H 0.4708 0.8843 1.0113 0.117 Uiso 1 1 calc R . . H2B H 0.3758 0.9097 1.0097 0.117 Uiso 1 1 calc R . . H2C H 0.4128 0.8429 0.9582 0.117 Uiso 1 1 calc R . . C3 C 0.39618(13) 0.81585(17) 1.10897(13) 0.0673(7) Uani 1 1 d . . . H3A H 0.3682 0.8750 1.1106 0.081 Uiso 1 1 calc R . . H3B H 0.4531 0.8252 1.1233 0.081 Uiso 1 1 calc R . . C4 C 0.35497(16) 0.75348(17) 1.15352(11) 0.0630(6) Uani 1 1 d . . . H4A H 0.3829 0.6944 1.1520 0.076 Uiso 1 1 calc R . . H4B H 0.3615 0.7776 1.1965 0.076 Uiso 1 1 calc R . . C5 C 0.2401(2) 0.66384(16) 1.17989(10) 0.0766(8) Uani 1 1 d . . . H5A H 0.2677 0.6084 1.1667 0.115 Uiso 1 1 calc R . . H5B H 0.1810 0.6569 1.1745 0.115 Uiso 1 1 calc R . . H5C H 0.2524 0.6757 1.2241 0.115 Uiso 1 1 calc R . . C6 C 0.22129(15) 0.82102(14) 1.15696(9) 0.0531(5) Uani 1 1 d . . . H6A H 0.2535 0.8749 1.1452 0.064 Uiso 1 1 calc R . . H6B H 0.2128 0.8230 1.2028 0.064 Uiso 1 1 calc R . . C7 C 0.14066(13) 0.82579(14) 1.12535(10) 0.0541(5) Uani 1 1 d . . . H7A H 0.1086 0.7719 1.1372 0.065 Uiso 1 1 calc R . . H7B H 0.1111 0.8793 1.1412 0.065 Uiso 1 1 calc R . . C8 C 0.05920(13) 0.8320(2) 1.03345(16) 0.0833(9) Uani 1 1 d . . . H8A H 0.0311 0.8855 1.0495 0.125 Uiso 1 1 calc R . . H8B H 0.0308 0.7777 1.0479 0.125 Uiso 1 1 calc R . . H8C H 0.0592 0.8334 0.9875 0.125 Uiso 1 1 calc R . . C9 C 0.18352(13) 0.91445(14) 1.03678(10) 0.0499(5) Uani 1 1 d . . . H9A H 0.1790 0.9206 0.9912 0.075 Uiso 1 1 calc R . . H9B H 0.2413 0.9128 1.0488 0.075 Uiso 1 1 calc R . . H9C H 0.1569 0.9659 1.0570 0.075 Uiso 1 1 calc R . . C10 C 0.32708(19) 0.68449(18) 0.87281(11) 0.0758(8) Uani 1 1 d . . . H10A H 0.3124 0.6846 0.8283 0.114 Uiso 1 1 calc R . . H10B H 0.3564 0.6287 0.8829 0.114 Uiso 1 1 calc R . . H10C H 0.3622 0.7364 0.8819 0.114 Uiso 1 1 calc R . . C11 C 0.2137(2) 0.77707(16) 0.89810(12) 0.0746(8) Uani 1 1 d . . . H11A H 0.1978 0.7802 0.8538 0.112 Uiso 1 1 calc R . . H11B H 0.2521 0.8259 0.9076 0.112 Uiso 1 1 calc R . . H11C H 0.1650 0.7833 0.9244 0.112 Uiso 1 1 calc R . . C12 C 0.19782(16) 0.61657(16) 0.89432(10) 0.0637(7) Uani 1 1 d . . . H12A H 0.2303 0.5608 0.8889 0.076 Uiso 1 1 calc R . . H12B H 0.1714 0.6304 0.8537 0.076 Uiso 1 1 calc R . . C13 C 0.13255(14) 0.59968(17) 0.94255(13) 0.0683(7) Uani 1 1 d . . . H13A H 0.1004 0.6556 0.9481 0.082 Uiso 1 1 calc R . . H13B H 0.0950 0.5527 0.9265 0.082 Uiso 1 1 calc R . . C14 C 0.09985(14) 0.57764(18) 1.05204(15) 0.0789(8) Uani 1 1 d . . . H14A H 0.0534 0.5399 1.0397 0.118 Uiso 1 1 calc R . . H14B H 0.0820 0.6405 1.0556 0.118 Uiso 1 1 calc R . . H14C H 0.1212 0.5571 1.0925 0.118 Uiso 1 1 calc R . . C15 C 0.19506(14) 0.47795(13) 1.00189(12) 0.0595(6) Uani 1 1 d . . . H15A H 0.2203 0.4674 0.9604 0.071 Uiso 1 1 calc R . . H15B H 0.1484 0.4359 1.0060 0.071 Uiso 1 1 calc R . . C16 C 0.25726(14) 0.45701(13) 1.05258(11) 0.0536(5) Uani 1 1 d . . . H16A H 0.2320 0.4681 1.0940 0.064 Uiso 1 1 calc R . . H16B H 0.2714 0.3922 1.0503 0.064 Uiso 1 1 calc R . . C17 C 0.38717(15) 0.48622(14) 1.10038(10) 0.0556(6) Uani 1 1 d . . . H17A H 0.4017 0.4223 1.0974 0.083 Uiso 1 1 calc R . . H17B H 0.3592 0.4973 1.1402 0.083 Uiso 1 1 calc R . . H17C H 0.4369 0.5229 1.0984 0.083 Uiso 1 1 calc R . . C18 C 0.37591(13) 0.48969(15) 0.99012(9) 0.0512(5) Uani 1 1 d . . . H18A H 0.3860 0.4247 0.9877 0.077 Uiso 1 1 calc R . . H18B H 0.4281 0.5220 0.9894 0.077 Uiso 1 1 calc R . . H18C H 0.3425 0.5085 0.9543 0.077 Uiso 1 1 calc R . . C19 C -0.39203(9) 0.60817(10) 1.22967(7) 0.0286(3) Uani 1 1 d . . . C20 C -0.48048(10) 0.64029(12) 1.23989(9) 0.0382(4) Uani 1 1 d . A . H20A H -0.4863 0.7024 1.2235 0.046 Uiso 1 1 calc R . . H20B H -0.5181 0.6009 1.2159 0.046 Uiso 1 1 calc R . . C21 C -0.50451(11) 0.63892(14) 1.30837(10) 0.0482(5) Uani 1 1 d . . . H21A H -0.5067 0.5759 1.3235 0.058 Uiso 1 1 calc R A . H21B H -0.5594 0.6658 1.3134 0.058 Uiso 1 1 calc R . . C22 C -0.44241(11) 0.69210(13) 1.34698(9) 0.0417(4) Uani 1 1 d . A . H22A H -0.4559 0.6863 1.3920 0.050 Uiso 1 1 calc R . . H22B H -0.4461 0.7567 1.3357 0.050 Uiso 1 1 calc R . . C23 C -0.35420(10) 0.65892(10) 1.33622(7) 0.0296(3) Uani 1 1 d . . . C24 C -0.36985(11) 0.62717(13) 1.16157(8) 0.0399(4) Uani 1 1 d . A . H24A H -0.3674 0.6924 1.1548 0.060 Uiso 1 1 calc R . . H24B H -0.4114 0.6008 1.1339 0.060 Uiso 1 1 calc R . . H24C H -0.3165 0.6005 1.1522 0.060 Uiso 1 1 calc R . . C25 C -0.39073(11) 0.50346(11) 1.23629(10) 0.0414(4) Uani 1 1 d . A . H25A H -0.3341 0.4821 1.2356 0.062 Uiso 1 1 calc R . . H25B H -0.4210 0.4763 1.2014 0.062 Uiso 1 1 calc R . . H25C H -0.4163 0.4862 1.2760 0.062 Uiso 1 1 calc R . . C26 C -0.34135(14) 0.56845(13) 1.37143(9) 0.0475(5) Uani 1 1 d . A . H26A H -0.3859 0.5269 1.3610 0.071 Uiso 1 1 calc R . . H26B H -0.3409 0.5795 1.4167 0.071 Uiso 1 1 calc R . . H26C H -0.2891 0.5418 1.3588 0.071 Uiso 1 1 calc R . . C27 C -0.29654(11) 0.72556(12) 1.36828(7) 0.0360(4) Uani 1 1 d . A . H27A H -0.2400 0.7050 1.3634 0.054 Uiso 1 1 calc R . . H27B H -0.3098 0.7293 1.4129 0.054 Uiso 1 1 calc R . . H27C H -0.3028 0.7852 1.3491 0.054 Uiso 1 1 calc R . . C28 C -0.21080(10) 0.82644(12) 1.10968(8) 0.0351(4) Uani 1 1 d . . . C29 C -0.27159(12) 0.83311(17) 1.05444(8) 0.0502(5) Uani 1 1 d . A . H29A H -0.2407 0.8380 1.0148 0.060 Uiso 1 1 calc R . . H29B H -0.3045 0.7772 1.0526 0.060 Uiso 1 1 calc R . . C30 C -0.32883(12) 0.91404(17) 1.06024(9) 0.0547(6) Uani 1 1 d . . . H30A H -0.2972 0.9706 1.0565 0.066 Uiso 1 1 calc R A . H30B H -0.3699 0.9126 1.0261 0.066 Uiso 1 1 calc R . . C31 C -0.37127(11) 0.91096(13) 1.12317(9) 0.0419(4) Uani 1 1 d . A . H31A H -0.4080 0.8580 1.1244 0.050 Uiso 1 1 calc R . . H31B H -0.4052 0.9657 1.1281 0.050 Uiso 1 1 calc R . . C32 C -0.31031(10) 0.90512(11) 1.17800(8) 0.0335(4) Uani 1 1 d . . . C33 C -0.16766(12) 0.73581(14) 1.10497(9) 0.0443(4) Uani 1 1 d . A . H33A H -0.1279 0.7302 1.1392 0.066 Uiso 1 1 calc R . . H33B H -0.1393 0.7317 1.0647 0.066 Uiso 1 1 calc R . . H33C H -0.2080 0.6872 1.1080 0.066 Uiso 1 1 calc R . . C34 C -0.14331(12) 0.89846(15) 1.10049(11) 0.0533(5) Uani 1 1 d . A . H34A H -0.1685 0.9582 1.0972 0.080 Uiso 1 1 calc R . . H34B H -0.1129 0.8854 1.0621 0.080 Uiso 1 1 calc R . . H34C H -0.1059 0.8973 1.1364 0.080 Uiso 1 1 calc R . . C35 C -0.27094(14) 0.99950(13) 1.18760(12) 0.0567(6) Uani 1 1 d . A . H35A H -0.2270 0.9952 1.2187 0.085 Uiso 1 1 calc R . . H35B H -0.3125 1.0420 1.2024 0.085 Uiso 1 1 calc R . . H35C H -0.2485 1.0209 1.1478 0.085 Uiso 1 1 calc R . . C36 C -0.35976(13) 0.88793(13) 1.23717(9) 0.0466(5) Uani 1 1 d . A . H36A H -0.3850 0.8281 1.2348 0.070 Uiso 1 1 calc R . . H36B H -0.4025 0.9339 1.2410 0.070 Uiso 1 1 calc R . . H36C H -0.3236 0.8907 1.2738 0.070 Uiso 1 1 calc R . . C37 C -0.08580(12) 0.60697(16) 1.25682(12) 0.0299(4) Uani 0.80 1 d P A 1 C38 C -0.05691(15) 0.56958(16) 1.32020(13) 0.0392(5) Uani 0.80 1 d P A 1 H38A H -0.1049 0.5595 1.3475 0.047 Uiso 0.80 1 calc PR A 1 H38B H -0.0298 0.5107 1.3135 0.047 Uiso 0.80 1 calc PR A 1 C39 C 0.00221(17) 0.63332(17) 1.35292(13) 0.0531(7) Uani 0.80 1 d P A 1 H39A H 0.0533 0.6379 1.3285 0.064 Uiso 0.80 1 calc PR A 1 H39B H 0.0159 0.6097 1.3950 0.064 Uiso 0.80 1 calc PR A 1 C40 C -0.03704(16) 0.72634(16) 1.35892(11) 0.0460(6) Uani 0.80 1 d P A 1 H40A H 0.0033 0.7688 1.3770 0.055 Uiso 0.80 1 calc PR A 1 H40B H -0.0837 0.7225 1.3882 0.055 Uiso 0.80 1 calc PR A 1 C41 C -0.06740(14) 0.76373(18) 1.29550(11) 0.0297(4) Uani 0.80 1 d P A 1 C42 C -0.15471(17) 0.54513(18) 1.23352(14) 0.0378(6) Uani 0.80 1 d P A 1 H42A H -0.2015 0.5497 1.2619 0.057 Uiso 0.80 1 calc PR A 1 H42B H -0.1352 0.4827 1.2325 0.057 Uiso 0.80 1 calc PR A 1 H42C H -0.1714 0.5636 1.1913 0.057 Uiso 0.80 1 calc PR A 1 C43 C -0.01568(14) 0.59646(16) 1.20833(12) 0.0444(5) Uani 0.80 1 d P A 1 H43A H -0.0300 0.6289 1.1698 0.067 Uiso 0.80 1 calc PR A 1 H43B H -0.0078 0.5324 1.1988 0.067 Uiso 0.80 1 calc PR A 1 H43C H 0.0349 0.6215 1.2258 0.067 Uiso 0.80 1 calc PR A 1 C44 C 0.00743(17) 0.7968(2) 1.25735(19) 0.0425(7) Uani 0.80 1 d P A 1 H44A H 0.0487 0.7491 1.2559 0.064 Uiso 0.80 1 calc PR A 1 H44B H 0.0306 0.8505 1.2774 0.064 Uiso 0.80 1 calc PR A 1 H44C H -0.0099 0.8119 1.2146 0.064 Uiso 0.80 1 calc PR A 1 C45 C -0.11812(15) 0.84847(18) 1.30824(12) 0.0362(5) Uani 0.80 1 d P A 1 H45A H -0.1370 0.8740 1.2684 0.054 Uiso 0.80 1 calc PR A 1 H45B H -0.0844 0.8929 1.3303 0.054 Uiso 0.80 1 calc PR A 1 H45C H -0.1654 0.8327 1.3341 0.054 Uiso 0.80 1 calc PR A 1 N10 N -0.1276(5) 0.7187(6) 1.2807(4) 0.025(2) Uiso 0.20 1 d P A 2 C46 C -0.0848(6) 0.6336(8) 1.2791(5) 0.035(3) Uiso 0.20 1 d P A 2 C47 C 0.0024(6) 0.6413(7) 1.2512(5) 0.048(2) Uiso 0.20 1 d P A 2 H47A H -0.0016 0.6537 1.2057 0.058 Uiso 0.20 1 calc PR A 2 H47B H 0.0313 0.5832 1.2567 0.058 Uiso 0.20 1 calc PR A 2 C48 C 0.0523(6) 0.7176(7) 1.2834(5) 0.044(2) Uiso 0.20 1 d P A 2 H48A H 0.0631 0.7019 1.3277 0.053 Uiso 0.20 1 calc PR A 2 H48B H 0.1053 0.7256 1.2619 0.053 Uiso 0.20 1 calc PR A 2 C49 C 0.0021(9) 0.8051(11) 1.2796(6) 0.040(4) Uiso 0.20 1 d P A 2 H49A H 0.0317 0.8534 1.3021 0.048 Uiso 0.20 1 calc PR A 2 H49B H -0.0029 0.8234 1.2352 0.048 Uiso 0.20 1 calc PR A 2 C50 C -0.0837(6) 0.7958(8) 1.3076(4) 0.024(2) Uiso 0.20 1 d P A 2 C51 C -0.0776(7) 0.5886(8) 1.3462(5) 0.044(3) Uiso 0.20 1 d P A 2 H51A H -0.0476 0.6289 1.3744 0.066 Uiso 0.20 1 calc PR A 2 H51B H -0.0483 0.5312 1.3427 0.066 Uiso 0.20 1 calc PR A 2 H51C H -0.1324 0.5777 1.3630 0.066 Uiso 0.20 1 calc PR A 2 C52 C -0.1316(8) 0.5674(9) 1.2379(6) 0.042(3) Uiso 0.20 1 d P A 2 H52A H -0.1874 0.5606 1.2539 0.063 Uiso 0.20 1 calc PR A 2 H52B H -0.1041 0.5088 1.2385 0.063 Uiso 0.20 1 calc PR A 2 H52C H -0.1336 0.5903 1.1948 0.063 Uiso 0.20 1 calc PR A 2 C53 C -0.1303(6) 0.8820(7) 1.2916(5) 0.034(2) Uiso 0.20 1 d P A 2 H53A H -0.1382 0.8858 1.2461 0.051 Uiso 0.20 1 calc PR A 2 H53B H -0.0991 0.9344 1.3060 0.051 Uiso 0.20 1 calc PR A 2 H53C H -0.1836 0.8811 1.3123 0.051 Uiso 0.20 1 calc PR A 2 C54 C -0.0733(6) 0.7939(7) 1.3802(4) 0.042(2) Uiso 0.20 1 d P A 2 H54A H -0.0436 0.7394 1.3925 0.063 Uiso 0.20 1 calc PR A 2 H54B H -0.1272 0.7941 1.4000 0.063 Uiso 0.20 1 calc PR A 2 H54C H -0.0426 0.8472 1.3938 0.063 Uiso 0.20 1 calc PR A 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 0.0244(2) 0.0233(2) 0.0228(2) 0.00093(19) -0.00112(18) -0.00154(19) Na1 0.0347(3) 0.0387(4) 0.0242(3) -0.0026(3) 0.0001(2) -0.0112(3) N1 0.0277(7) 0.0366(8) 0.0747(12) -0.0032(8) -0.0002(7) -0.0015(6) N2 0.0653(10) 0.0336(8) 0.0268(7) -0.0032(6) -0.0014(7) 0.0110(7) N3 0.0281(7) 0.0430(8) 0.0533(9) -0.0029(7) 0.0033(6) 0.0055(6) N4 0.0757(12) 0.0398(9) 0.0260(7) -0.0018(6) -0.0059(7) 0.0148(8) N5 0.0393(8) 0.0376(9) 0.0746(12) -0.0082(8) -0.0064(8) -0.0093(7) N6 0.0541(9) 0.0310(7) 0.0275(7) 0.0026(6) 0.0004(6) 0.0063(6) N7 0.0247(6) 0.0252(6) 0.0216(6) -0.0016(5) -0.0001(5) -0.0028(5) N8 0.0315(7) 0.0274(6) 0.0234(6) 0.0037(5) 0.0018(5) 0.0010(5) N9 0.0246(9) 0.0230(9) 0.0278(10) -0.0021(8) -0.0028(8) -0.0021(7) C1 0.0455(12) 0.0481(13) 0.108(2) -0.0132(13) -0.0065(12) 0.0132(10) C2 0.0468(12) 0.0444(12) 0.143(3) 0.0165(15) 0.0274(14) 0.0008(10) C3 0.0407(11) 0.0601(14) 0.101(2) -0.0400(14) -0.0233(12) 0.0012(10) C4 0.0783(16) 0.0617(14) 0.0489(12) -0.0177(11) -0.0295(12) 0.0115(12) C5 0.150(3) 0.0440(12) 0.0355(11) 0.0065(9) 0.0183(14) 0.0131(14) C6 0.0821(15) 0.0434(11) 0.0338(10) -0.0084(8) 0.0089(10) 0.0148(10) C7 0.0600(13) 0.0448(11) 0.0575(13) -0.0022(9) 0.0304(10) 0.0111(9) C8 0.0344(11) 0.0798(18) 0.135(3) -0.0238(17) -0.0100(13) 0.0182(11) C9 0.0587(12) 0.0443(11) 0.0467(11) 0.0024(9) 0.0060(9) 0.0068(9) C10 0.120(2) 0.0649(16) 0.0424(12) 0.0088(11) 0.0275(13) 0.0237(15) C11 0.123(2) 0.0503(13) 0.0502(13) 0.0032(11) -0.0055(14) 0.0311(14) C12 0.0927(18) 0.0526(13) 0.0456(12) -0.0143(10) -0.0368(12) 0.0172(12) C13 0.0556(13) 0.0553(13) 0.0939(19) -0.0185(13) -0.0425(14) -0.0020(11) C14 0.0466(13) 0.0631(16) 0.127(3) -0.0122(16) 0.0211(14) -0.0216(11) C15 0.0609(13) 0.0333(10) 0.0843(17) -0.0086(11) -0.0066(12) -0.0156(9) C16 0.0772(15) 0.0254(9) 0.0583(13) 0.0050(9) 0.0085(11) -0.0058(9) C17 0.0866(16) 0.0411(11) 0.0389(11) 0.0045(9) -0.0102(10) 0.0185(10) C18 0.0614(13) 0.0548(12) 0.0374(10) -0.0043(9) 0.0012(9) 0.0202(10) C19 0.0266(7) 0.0280(8) 0.0310(8) -0.0052(6) -0.0008(6) -0.0032(6) C20 0.0264(8) 0.0384(9) 0.0499(10) -0.0066(8) -0.0035(7) -0.0018(7) C21 0.0303(9) 0.0533(12) 0.0611(12) -0.0095(10) 0.0155(8) -0.0054(8) C22 0.0405(9) 0.0457(10) 0.0391(9) -0.0081(8) 0.0178(7) -0.0067(8) C23 0.0370(8) 0.0269(8) 0.0248(7) 0.0011(6) 0.0042(6) -0.0047(6) C24 0.0403(9) 0.0505(11) 0.0288(8) -0.0099(8) -0.0040(7) -0.0104(8) C25 0.0402(9) 0.0281(8) 0.0560(11) -0.0107(8) -0.0016(8) -0.0044(7) C26 0.0709(13) 0.0366(10) 0.0349(9) 0.0109(8) -0.0034(9) -0.0106(9) C27 0.0502(10) 0.0352(9) 0.0224(8) -0.0003(7) 0.0003(7) -0.0084(7) C28 0.0320(8) 0.0469(10) 0.0263(8) 0.0090(7) 0.0029(6) -0.0001(7) C29 0.0422(10) 0.0847(15) 0.0238(8) 0.0082(9) 0.0013(7) 0.0049(10) C30 0.0431(10) 0.0831(16) 0.0380(10) 0.0230(10) -0.0037(8) 0.0095(10) C31 0.0354(9) 0.0474(11) 0.0428(10) 0.0102(8) -0.0002(7) 0.0080(8) C32 0.0396(9) 0.0272(8) 0.0337(9) 0.0048(7) 0.0000(7) 0.0032(7) C33 0.0457(10) 0.0551(11) 0.0322(9) 0.0003(8) 0.0118(8) 0.0078(9) C34 0.0351(9) 0.0637(13) 0.0611(13) 0.0271(11) 0.0064(9) -0.0035(9) C35 0.0644(13) 0.0285(9) 0.0772(16) 0.0038(10) -0.0122(11) 0.0017(9) C36 0.0649(12) 0.0347(10) 0.0402(10) 0.0022(8) 0.0133(9) 0.0198(9) C37 0.0247(10) 0.0267(11) 0.0384(12) -0.0006(10) -0.0026(9) 0.0014(8) C38 0.0403(12) 0.0307(11) 0.0465(14) 0.0084(11) -0.0100(11) -0.0024(9) C39 0.0563(15) 0.0472(14) 0.0556(15) 0.0129(12) -0.0299(12) -0.0061(12) C40 0.0520(14) 0.0447(13) 0.0413(13) 0.0040(11) -0.0193(11) -0.0146(11) C41 0.0284(10) 0.0283(11) 0.0323(11) 0.0002(10) -0.0039(9) -0.0054(9) C42 0.0295(12) 0.0257(12) 0.0584(17) -0.0114(11) -0.0053(11) 0.0038(10) C43 0.0345(11) 0.0408(12) 0.0579(15) -0.0016(11) 0.0077(10) 0.0078(9) C44 0.0281(12) 0.0380(15) 0.061(2) 0.0060(16) 0.0032(14) -0.0090(9) C45 0.0400(12) 0.0290(12) 0.0396(13) -0.0069(11) -0.0026(10) -0.0100(11) _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 N10 2.032(9) . ? Mg1 N8 2.0441(13) . ? Mg1 N9 2.0525(19) . ? Mg1 N7 2.0576(13) . ? Na1 N2 2.4892(15) . ? Na1 N5 2.5047(16) . ? Na1 N4 2.5443(16) . ? Na1 N1 2.5825(16) . ? Na1 N3 2.9160(16) . ? Na1 N6 2.9498(16) . ? N1 C1 1.462(2) . ? N1 C2 1.463(3) . ? N1 C3 1.487(3) . ? N2 C4 1.446(3) . ? N2 C5 1.471(3) . ? N2 C6 1.475(2) . ? N3 C9 1.461(3) . ? N3 C8 1.468(3) . ? N3 C7 1.471(3) . ? N4 C12 1.456(3) . ? N4 C11 1.465(3) . ? N4 C10 1.466(3) . ? N5 C15 1.467(3) . ? N5 C14 1.473(3) . ? N5 C13 1.480(3) . ? N6 C18 1.459(2) . ? N6 C17 1.469(2) . ? N6 C16 1.473(3) . ? N7 C23 1.4639(19) . ? N7 C19 1.4697(18) . ? N8 C28 1.470(2) . ? N8 C32 1.472(2) . ? N9 C41 1.468(3) . ? N9 C37 1.474(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.489(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.483(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.507(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.516(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C24 1.525(2) . ? C19 C20 1.540(2) . ? C19 C25 1.560(2) . ? C20 C21 1.514(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.527(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.544(2) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C27 1.528(2) . ? C23 C26 1.552(2) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C33 1.522(3) . ? C28 C29 1.544(2) . ? C28 C34 1.550(3) . ? C29 C30 1.528(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.514(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.538(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C36 1.523(2) . ? C32 C35 1.555(3) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.536(3) . ? C37 C42 1.536(3) . ? C37 C43 1.555(3) . ? C38 C39 1.522(3) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.528(4) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.544(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C45 1.531(3) . ? C41 C44 1.553(4) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? N10 C46 1.443(13) . ? N10 C50 1.468(13) . ? C46 C52 1.523(15) . ? C46 C47 1.553(14) . ? C46 C51 1.585(15) . ? C47 C48 1.554(14) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.539(18) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.533(17) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C53 1.528(13) . ? C50 C54 1.560(13) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? 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 N10 Mg1 N8 119.5(3) . . ? N10 Mg1 N9 14.2(2) . . ? N8 Mg1 N9 118.24(7) . . ? N10 Mg1 N7 117.8(3) . . ? N8 Mg1 N7 121.63(5) . . ? N9 Mg1 N7 120.00(7) . . ? N2 Na1 N5 115.04(6) . . ? N2 Na1 N4 164.30(6) . . ? N5 Na1 N4 73.99(6) . . ? N2 Na1 N1 74.22(6) . . ? N5 Na1 N1 163.56(6) . . ? N4 Na1 N1 100.46(6) . . ? N2 Na1 N3 68.19(5) . . ? N5 Na1 N3 95.86(5) . . ? N4 Na1 N3 98.93(5) . . ? N1 Na1 N3 100.32(5) . . ? N2 Na1 N6 96.85(5) . . ? N5 Na1 N6 67.30(5) . . ? N4 Na1 N6 98.58(5) . . ? N1 Na1 N6 98.92(5) . . ? N3 Na1 N6 151.08(5) . . ? C1 N1 C2 107.48(18) . . ? C1 N1 C3 111.18(18) . . ? C2 N1 C3 109.0(2) . . ? C1 N1 Na1 103.23(12) . . ? C2 N1 Na1 121.27(15) . . ? C3 N1 Na1 104.46(12) . . ? C4 N2 C5 108.87(19) . . ? C4 N2 C6 111.11(17) . . ? C5 N2 C6 109.30(17) . . ? C4 N2 Na1 103.43(12) . . ? C5 N2 Na1 108.25(12) . . ? C6 N2 Na1 115.59(11) . . ? C9 N3 C8 108.37(18) . . ? C9 N3 C7 110.49(16) . . ? C8 N3 C7 107.53(19) . . ? C9 N3 Na1 103.57(11) . . ? C8 N3 Na1 125.63(14) . . ? C7 N3 Na1 100.66(11) . . ? C12 N4 C11 110.31(19) . . ? C12 N4 C10 109.78(19) . . ? C11 N4 C10 108.15(19) . . ? C12 N4 Na1 107.36(13) . . ? C11 N4 Na1 101.73(12) . . ? C10 N4 Na1 119.12(15) . . ? C15 N5 C14 109.59(19) . . ? C15 N5 C13 111.08(18) . . ? C14 N5 C13 110.1(2) . . ? C15 N5 Na1 117.42(12) . . ? C14 N5 Na1 105.98(13) . . ? C13 N5 Na1 102.29(12) . . ? C18 N6 C17 107.48(16) . . ? C18 N6 C16 110.44(16) . . ? C17 N6 C16 109.08(16) . . ? C18 N6 Na1 105.15(11) . . ? C17 N6 Na1 123.55(11) . . ? C16 N6 Na1 100.70(11) . . ? C23 N7 C19 114.89(12) . . ? C23 N7 Mg1 120.75(9) . . ? C19 N7 Mg1 124.00(10) . . ? C28 N8 C32 114.96(12) . . ? C28 N8 Mg1 121.12(10) . . ? C32 N8 Mg1 123.72(10) . . ? C41 N9 C37 115.36(18) . . ? C41 N9 Mg1 121.71(16) . . ? C37 N9 Mg1 122.60(14) . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 H2A 109.5 . . ? N1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? N1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N1 C3 C4 115.11(17) . . ? N1 C3 H3A 108.5 . . ? C4 C3 H3A 108.5 . . ? N1 C3 H3B 108.5 . . ? C4 C3 H3B 108.5 . . ? H3A C3 H3B 107.5 . . ? N2 C4 C3 114.67(18) . . ? N2 C4 H4A 108.6 . . ? C3 C4 H4A 108.6 . . ? N2 C4 H4B 108.6 . . ? C3 C4 H4B 108.6 . . ? H4A C4 H4B 107.6 . . ? N2 C5 H5A 109.5 . . ? N2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N2 C6 C7 114.09(17) . . ? N2 C6 H6A 108.7 . . ? C7 C6 H6A 108.7 . . ? N2 C6 H6B 108.7 . . ? C7 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? N3 C7 C6 115.07(16) . . ? N3 C7 H7A 108.5 . . ? C6 C7 H7A 108.5 . . ? N3 C7 H7B 108.5 . . ? C6 C7 H7B 108.5 . . ? H7A C7 H7B 107.5 . . ? N3 C8 H8A 109.5 . . ? N3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C9 H9A 109.5 . . ? N3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? N3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N4 C10 H10A 109.5 . . ? N4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? N4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N4 C11 H11A 109.5 . . ? N4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? N4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N4 C12 C13 113.53(17) . . ? N4 C12 H12A 108.9 . . ? C13 C12 H12A 108.9 . . ? N4 C12 H12B 108.9 . . ? C13 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? N5 C13 C12 114.06(18) . . ? N5 C13 H13A 108.7 . . ? C12 C13 H13A 108.7 . . ? N5 C13 H13B 108.7 . . ? C12 C13 H13B 108.7 . . ? H13A C13 H13B 107.6 . . ? N5 C14 H14A 109.5 . . ? N5 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N5 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N5 C15 C16 113.33(17) . . ? N5 C15 H15A 108.9 . . ? C16 C15 H15A 108.9 . . ? N5 C15 H15B 108.9 . . ? C16 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? N6 C16 C15 114.02(17) . . ? N6 C16 H16A 108.7 . . ? C15 C16 H16A 108.7 . . ? N6 C16 H16B 108.7 . . ? C15 C16 H16B 108.7 . . ? H16A C16 H16B 107.6 . . ? N6 C17 H17A 109.5 . . ? N6 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N6 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N6 C18 H18A 109.5 . . ? N6 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N6 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N7 C19 C24 107.71(12) . . ? N7 C19 C20 112.14(13) . . ? C24 C19 C20 107.70(14) . . ? N7 C19 C25 115.41(13) . . ? C24 C19 C25 105.49(14) . . ? C20 C19 C25 107.93(13) . . ? C21 C20 C19 112.28(15) . . ? C21 C20 H20A 109.1 . . ? C19 C20 H20A 109.1 . . ? C21 C20 H20B 109.1 . . ? C19 C20 H20B 109.1 . . ? H20A C20 H20B 107.9 . . ? C20 C21 C22 109.86(14) . . ? C20 C21 H21A 109.7 . . ? C22 C21 H21A 109.7 . . ? C20 C21 H21B 109.7 . . ? C22 C21 H21B 109.7 . . ? H21A C21 H21B 108.2 . . ? C21 C22 C23 112.14(14) . . ? C21 C22 H22A 109.2 . . ? C23 C22 H22A 109.2 . . ? C21 C22 H22B 109.2 . . ? C23 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? N7 C23 C27 107.72(12) . . ? N7 C23 C22 111.68(13) . . ? C27 C23 C22 107.71(14) . . ? N7 C23 C26 114.96(14) . . ? C27 C23 C26 105.08(14) . . ? C22 C23 C26 109.24(15) . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C19 C25 H25A 109.5 . . ? C19 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C19 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N8 C28 C33 107.80(13) . . ? N8 C28 C29 111.88(13) . . ? C33 C28 C29 107.73(16) . . ? N8 C28 C34 114.87(16) . . ? C33 C28 C34 105.64(15) . . ? C29 C28 C34 108.51(15) . . ? C30 C29 C28 112.50(17) . . ? C30 C29 H29A 109.1 . . ? C28 C29 H29A 109.1 . . ? C30 C29 H29B 109.1 . . ? C28 C29 H29B 109.1 . . ? H29A C29 H29B 107.8 . . ? C31 C30 C29 109.33(16) . . ? C31 C30 H30A 109.8 . . ? C29 C30 H30A 109.8 . . ? C31 C30 H30B 109.8 . . ? C29 C30 H30B 109.8 . . ? H30A C30 H30B 108.3 . . ? C30 C31 C32 112.20(15) . . ? C30 C31 H31A 109.2 . . ? C32 C31 H31A 109.2 . . ? C30 C31 H31B 109.2 . . ? C32 C31 H31B 109.2 . . ? H31A C31 H31B 107.9 . . ? N8 C32 C36 107.81(13) . . ? N8 C32 C31 112.13(14) . . ? C36 C32 C31 107.14(15) . . ? N8 C32 C35 115.49(15) . . ? C36 C32 C35 105.21(16) . . ? C31 C32 C35 108.51(15) . . ? C28 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C28 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C28 C34 H34A 109.5 . . ? C28 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C28 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C32 C36 H36A 109.5 . . ? C32 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C32 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N9 C37 C38 112.0(2) . . ? N9 C37 C42 107.59(16) . . ? C38 C37 C42 107.08(19) . . ? N9 C37 C43 115.27(18) . . ? C38 C37 C43 108.88(19) . . ? C42 C37 C43 105.5(2) . . ? C39 C38 C37 111.95(19) . . ? C39 C38 H38A 109.2 . . ? C37 C38 H38A 109.2 . . ? C39 C38 H38B 109.2 . . ? C37 C38 H38B 109.2 . . ? H38A C38 H38B 107.9 . . ? C38 C39 C40 109.43(19) . . ? C38 C39 H39A 109.8 . . ? C40 C39 H39A 109.8 . . ? C38 C39 H39B 109.8 . . ? C40 C39 H39B 109.8 . . ? H39A C39 H39B 108.2 . . ? C39 C40 C41 112.7(2) . . ? C39 C40 H40A 109.1 . . ? C41 C40 H40A 109.1 . . ? C39 C40 H40B 109.1 . . ? C41 C40 H40B 109.1 . . ? H40A C40 H40B 107.8 . . ? N9 C41 C45 108.03(17) . . ? N9 C41 C40 111.63(18) . . ? C45 C41 C40 108.2(2) . . ? N9 C41 C44 114.7(2) . . ? C45 C41 C44 105.2(2) . . ? C40 C41 C44 108.7(2) . . ? C46 N10 C50 117.0(9) . . ? C46 N10 Mg1 119.2(7) . . ? C50 N10 Mg1 123.2(7) . . ? N10 C46 C52 109.5(9) . . ? N10 C46 C47 113.1(9) . . ? C52 C46 C47 106.8(9) . . ? N10 C46 C51 112.5(9) . . ? C52 C46 C51 106.6(9) . . ? C47 C46 C51 108.1(8) . . ? C46 C47 C48 111.5(9) . . ? C46 C47 H47A 109.3 . . ? C48 C47 H47A 109.3 . . ? C46 C47 H47B 109.3 . . ? C48 C47 H47B 109.3 . . ? H47A C47 H47B 108.0 . . ? C49 C48 C47 108.1(9) . . ? C49 C48 H48A 110.1 . . ? C47 C48 H48A 110.1 . . ? C49 C48 H48B 110.1 . . ? C47 C48 H48B 110.1 . . ? H48A C48 H48B 108.4 . . ? C50 C49 C48 113.2(11) . . ? C50 C49 H49A 108.9 . . ? C48 C49 H49A 108.9 . . ? C50 C49 H49B 108.9 . . ? C48 C49 H49B 108.9 . . ? H49A C49 H49B 107.8 . . ? N10 C50 C53 108.7(8) . . ? N10 C50 C49 111.5(10) . . ? C53 C50 C49 107.2(9) . . ? N10 C50 C54 115.3(8) . . ? C53 C50 C54 106.8(8) . . ? C49 C50 C54 106.9(8) . . ? C46 C51 H51A 109.5 . . ? C46 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C46 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C46 C52 H52A 109.5 . . ? C46 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C46 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C54 H54A 109.5 . . ? C50 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C50 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? 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 N2 Na1 N1 C1 113.52(16) . . . . ? N5 Na1 N1 C1 -13.1(3) . . . . ? N4 Na1 N1 C1 -81.65(16) . . . . ? N3 Na1 N1 C1 177.16(15) . . . . ? N6 Na1 N1 C1 18.86(16) . . . . ? N2 Na1 N1 C2 -126.22(17) . . . . ? N5 Na1 N1 C2 107.2(3) . . . . ? N4 Na1 N1 C2 38.61(17) . . . . ? N3 Na1 N1 C2 -62.58(17) . . . . ? N6 Na1 N1 C2 139.12(16) . . . . ? N2 Na1 N1 C3 -2.83(13) . . . . ? N5 Na1 N1 C3 -129.4(2) . . . . ? N4 Na1 N1 C3 162.00(13) . . . . ? N3 Na1 N1 C3 60.81(13) . . . . ? N6 Na1 N1 C3 -97.49(13) . . . . ? N5 Na1 N2 C4 140.78(13) . . . . ? N4 Na1 N2 C4 -96.7(3) . . . . ? N1 Na1 N2 C4 -24.70(13) . . . . ? N3 Na1 N2 C4 -132.98(14) . . . . ? N6 Na1 N2 C4 72.67(13) . . . . ? N5 Na1 N2 C5 25.38(17) . . . . ? N4 Na1 N2 C5 147.9(2) . . . . ? N1 Na1 N2 C5 -140.10(16) . . . . ? N3 Na1 N2 C5 111.62(16) . . . . ? N6 Na1 N2 C5 -42.73(16) . . . . ? N5 Na1 N2 C6 -97.57(15) . . . . ? N4 Na1 N2 C6 24.9(3) . . . . ? N1 Na1 N2 C6 96.96(15) . . . . ? N3 Na1 N2 C6 -11.32(14) . . . . ? N6 Na1 N2 C6 -165.67(14) . . . . ? N2 Na1 N3 C9 97.47(12) . . . . ? N5 Na1 N3 C9 -147.87(12) . . . . ? N4 Na1 N3 C9 -73.22(12) . . . . ? N1 Na1 N3 C9 29.22(13) . . . . ? N6 Na1 N3 C9 160.17(12) . . . . ? N2 Na1 N3 C8 -137.7(2) . . . . ? N5 Na1 N3 C8 -23.0(2) . . . . ? N4 Na1 N3 C8 51.7(2) . . . . ? N1 Na1 N3 C8 154.1(2) . . . . ? N6 Na1 N3 C8 -75.0(2) . . . . ? N2 Na1 N3 C7 -16.85(12) . . . . ? N5 Na1 N3 C7 97.81(12) . . . . ? N4 Na1 N3 C7 172.46(12) . . . . ? N1 Na1 N3 C7 -85.10(12) . . . . ? N6 Na1 N3 C7 45.85(16) . . . . ? N2 Na1 N4 C12 -130.3(2) . . . . ? N5 Na1 N4 C12 -3.00(13) . . . . ? N1 Na1 N4 C12 161.09(13) . . . . ? N3 Na1 N4 C12 -96.58(13) . . . . ? N6 Na1 N4 C12 60.30(13) . . . . ? N2 Na1 N4 C11 -14.5(3) . . . . ? N5 Na1 N4 C11 112.87(17) . . . . ? N1 Na1 N4 C11 -83.03(17) . . . . ? N3 Na1 N4 C11 19.29(17) . . . . ? N6 Na1 N4 C11 176.18(16) . . . . ? N2 Na1 N4 C10 104.2(3) . . . . ? N5 Na1 N4 C10 -128.45(16) . . . . ? N1 Na1 N4 C10 35.64(16) . . . . ? N3 Na1 N4 C10 137.96(16) . . . . ? N6 Na1 N4 C10 -65.15(16) . . . . ? N2 Na1 N5 C15 -96.76(17) . . . . ? N4 Na1 N5 C15 96.98(17) . . . . ? N1 Na1 N5 C15 24.8(3) . . . . ? N3 Na1 N5 C15 -165.39(16) . . . . ? N6 Na1 N5 C15 -9.77(15) . . . . ? N2 Na1 N5 C14 26.03(17) . . . . ? N4 Na1 N5 C14 -140.24(17) . . . . ? N1 Na1 N5 C14 147.5(2) . . . . ? N3 Na1 N5 C14 -42.61(16) . . . . ? N6 Na1 N5 C14 113.01(17) . . . . ? N2 Na1 N5 C13 141.40(14) . . . . ? N4 Na1 N5 C13 -24.87(14) . . . . ? N1 Na1 N5 C13 -97.1(3) . . . . ? N3 Na1 N5 C13 72.76(14) . . . . ? N6 Na1 N5 C13 -131.62(15) . . . . ? N2 Na1 N6 C18 -150.16(12) . . . . ? N5 Na1 N6 C18 95.51(13) . . . . ? N4 Na1 N6 C18 26.95(13) . . . . ? N1 Na1 N6 C18 -75.14(13) . . . . ? N3 Na1 N6 C18 153.64(13) . . . . ? N2 Na1 N6 C17 -26.60(16) . . . . ? N5 Na1 N6 C17 -140.92(17) . . . . ? N4 Na1 N6 C17 150.52(16) . . . . ? N1 Na1 N6 C17 48.43(16) . . . . ? N3 Na1 N6 C17 -82.79(18) . . . . ? N2 Na1 N6 C16 95.04(12) . . . . ? N5 Na1 N6 C16 -19.28(12) . . . . ? N4 Na1 N6 C16 -87.85(12) . . . . ? N1 Na1 N6 C16 170.06(12) . . . . ? N3 Na1 N6 C16 38.84(16) . . . . ? N10 Mg1 N7 C23 49.7(3) . . . . ? N8 Mg1 N7 C23 -118.47(11) . . . . ? N9 Mg1 N7 C23 65.70(14) . . . . ? N10 Mg1 N7 C19 -137.6(3) . . . . ? N8 Mg1 N7 C19 54.26(13) . . . . ? N9 Mg1 N7 C19 -121.56(13) . . . . ? N10 Mg1 N8 C28 70.5(3) . . . . ? N9 Mg1 N8 C28 54.35(15) . . . . ? N7 Mg1 N8 C28 -121.55(12) . . . . ? N10 Mg1 N8 C32 -114.8(3) . . . . ? N9 Mg1 N8 C32 -130.96(13) . . . . ? N7 Mg1 N8 C32 53.14(14) . . . . ? N10 Mg1 N9 C41 -34.9(11) . . . . ? N8 Mg1 N9 C41 64.19(19) . . . . ? N7 Mg1 N9 C41 -119.85(16) . . . . ? N10 Mg1 N9 C37 138.1(12) . . . . ? N8 Mg1 N9 C37 -122.80(17) . . . . ? N7 Mg1 N9 C37 53.2(2) . . . . ? C1 N1 C3 C4 -79.2(2) . . . . ? C2 N1 C3 C4 162.45(19) . . . . ? Na1 N1 C3 C4 31.5(2) . . . . ? C5 N2 C4 C3 168.51(18) . . . . ? C6 N2 C4 C3 -71.1(2) . . . . ? Na1 N2 C4 C3 53.6(2) . . . . ? N1 C3 C4 N2 -63.3(3) . . . . ? C4 N2 C6 C7 158.62(18) . . . . ? C5 N2 C6 C7 -81.2(2) . . . . ? Na1 N2 C6 C7 41.2(2) . . . . ? C9 N3 C7 C6 -63.9(2) . . . . ? C8 N3 C7 C6 178.02(19) . . . . ? Na1 N3 C7 C6 45.08(18) . . . . ? N2 C6 C7 N3 -63.2(2) . . . . ? C11 N4 C12 C13 -78.1(2) . . . . ? C10 N4 C12 C13 162.79(19) . . . . ? Na1 N4 C12 C13 31.9(2) . . . . ? C15 N5 C13 C12 -72.4(2) . . . . ? C14 N5 C13 C12 166.04(19) . . . . ? Na1 N5 C13 C12 53.7(2) . . . . ? N4 C12 C13 N5 -63.3(2) . . . . ? C14 N5 C15 C16 -81.4(2) . . . . ? C13 N5 C15 C16 156.7(2) . . . . ? Na1 N5 C15 C16 39.6(2) . . . . ? C18 N6 C16 C15 -63.7(2) . . . . ? C17 N6 C16 C15 178.42(18) . . . . ? Na1 N6 C16 C15 47.09(18) . . . . ? N5 C15 C16 N6 -63.4(3) . . . . ? C23 N7 C19 C24 169.92(13) . . . . ? Mg1 N7 C19 C24 -3.20(17) . . . . ? C23 N7 C19 C20 51.59(18) . . . . ? Mg1 N7 C19 C20 -121.53(13) . . . . ? C23 N7 C19 C25 -72.56(17) . . . . ? Mg1 N7 C19 C25 114.33(14) . . . . ? N7 C19 C20 C21 -52.28(19) . . . . ? C24 C19 C20 C21 -170.61(15) . . . . ? C25 C19 C20 C21 75.94(18) . . . . ? C19 C20 C21 C22 53.5(2) . . . . ? C20 C21 C22 C23 -53.9(2) . . . . ? C19 N7 C23 C27 -169.93(13) . . . . ? Mg1 N7 C23 C27 3.44(17) . . . . ? C19 N7 C23 C22 -51.84(17) . . . . ? Mg1 N7 C23 C22 121.52(12) . . . . ? C19 N7 C23 C26 73.33(18) . . . . ? Mg1 N7 C23 C26 -113.31(14) . . . . ? C21 C22 C23 N7 52.9(2) . . . . ? C21 C22 C23 C27 170.98(15) . . . . ? C21 C22 C23 C26 -75.40(19) . . . . ? C32 N8 C28 C33 -168.61(14) . . . . ? Mg1 N8 C28 C33 6.52(18) . . . . ? C32 N8 C28 C29 -50.3(2) . . . . ? Mg1 N8 C28 C29 124.78(15) . . . . ? C32 N8 C28 C34 73.94(18) . . . . ? Mg1 N8 C28 C34 -110.93(15) . . . . ? N8 C28 C29 C30 52.0(2) . . . . ? C33 C28 C29 C30 170.31(16) . . . . ? C34 C28 C29 C30 -75.8(2) . . . . ? C28 C29 C30 C31 -54.2(2) . . . . ? C29 C30 C31 C32 54.7(2) . . . . ? C28 N8 C32 C36 168.80(15) . . . . ? Mg1 N8 C32 C36 -6.19(19) . . . . ? C28 N8 C32 C31 51.10(18) . . . . ? Mg1 N8 C32 C31 -123.89(13) . . . . ? C28 N8 C32 C35 -73.90(19) . . . . ? Mg1 N8 C32 C35 111.11(16) . . . . ? C30 C31 C32 N8 -53.4(2) . . . . ? C30 C31 C32 C36 -171.46(17) . . . . ? C30 C31 C32 C35 75.4(2) . . . . ? C41 N9 C37 C38 51.5(2) . . . . ? Mg1 N9 C37 C38 -121.92(18) . . . . ? C41 N9 C37 C42 168.9(2) . . . . ? Mg1 N9 C37 C42 -4.5(3) . . . . ? C41 N9 C37 C43 -73.7(3) . . . . ? Mg1 N9 C37 C43 112.9(2) . . . . ? N9 C37 C38 C39 -53.4(3) . . . . ? C42 C37 C38 C39 -171.1(2) . . . . ? C43 C37 C38 C39 75.3(3) . . . . ? C37 C38 C39 C40 54.7(3) . . . . ? C38 C39 C40 C41 -54.1(3) . . . . ? C37 N9 C41 C45 -169.2(2) . . . . ? Mg1 N9 C41 C45 4.3(2) . . . . ? C37 N9 C41 C40 -50.3(3) . . . . ? Mg1 N9 C41 C40 123.2(2) . . . . ? C37 N9 C41 C44 73.9(3) . . . . ? Mg1 N9 C41 C44 -112.7(2) . . . . ? C39 C40 C41 N9 51.7(3) . . . . ? C39 C40 C41 C45 170.44(19) . . . . ? C39 C40 C41 C44 -75.8(3) . . . . ? N8 Mg1 N10 C46 -125.0(7) . . . . ? N9 Mg1 N10 C46 -36.3(9) . . . . ? N7 Mg1 N10 C46 66.6(7) . . . . ? N8 Mg1 N10 C50 45.9(8) . . . . ? N9 Mg1 N10 C50 134.6(16) . . . . ? N7 Mg1 N10 C50 -122.5(7) . . . . ? C50 N10 C46 C52 -168.1(9) . . . . ? Mg1 N10 C46 C52 3.4(11) . . . . ? C50 N10 C46 C47 -49.2(12) . . . . ? Mg1 N10 C46 C47 122.3(8) . . . . ? C50 N10 C46 C51 73.5(11) . . . . ? Mg1 N10 C46 C51 -115.0(8) . . . . ? N10 C46 C47 C48 51.2(12) . . . . ? C52 C46 C47 C48 171.7(9) . . . . ? C51 C46 C47 C48 -74.0(11) . . . . ? C46 C47 C48 C49 -53.6(11) . . . . ? C47 C48 C49 C50 55.4(12) . . . . ? C46 N10 C50 C53 167.2(8) . . . . ? Mg1 N10 C50 C53 -3.9(10) . . . . ? C46 N10 C50 C49 49.2(12) . . . . ? Mg1 N10 C50 C49 -121.9(9) . . . . ? C46 N10 C50 C54 -72.9(11) . . . . ? Mg1 N10 C50 C54 115.9(8) . . . . ? C48 C49 C50 N10 -52.5(12) . . . . ? C48 C49 C50 C53 -171.4(9) . . . . ? C48 C49 C50 C54 74.3(12) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.336 _refine_diff_density_min -0.400 _refine_diff_density_rms 0.039 #===END