# Electronic Supplementary Material (ESI) for Dalton Transactions # 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_rem532 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2 C20 H40 Na O5 +,C88 H102 Mg2 N8 Si2 2-' _chemical_formula_sum 'C128 H182 Mg2 N8 Na2 O10 Si2' _chemical_formula_weight 2143.60 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' Na Na 0.0362 0.0249 '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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/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 19.3321(10) _cell_length_b 17.1557(8) _cell_length_c 19.9580(11) _cell_angle_alpha 90.00 _cell_angle_beta 113.694(6) _cell_angle_gamma 90.00 _cell_volume 6061.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7295 _cell_measurement_theta_min 3.12 _cell_measurement_theta_max 28.43 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.175 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2320 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.956 _exptl_absorpt_correction_T_max 0.967 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube with Enhance optics' _diffrn_radiation_monochromator none _diffrn_measurement_device_type 'Oxford Diffraction Gemini A Ultra diffractomer' _diffrn_measurement_method 'thin-slice \w scans' _diffrn_detector_area_resol_mean 10.3968 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41345 _diffrn_reflns_av_R_equivalents 0.0921 _diffrn_reflns_av_sigmaI/netI 0.2164 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 28.47 _reflns_number_total 12833 _reflns_number_gt 4767 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _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^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12833 _refine_ls_number_parameters 694 _refine_ls_number_restraints 1123 _refine_ls_R_factor_all 0.1726 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1275 _refine_ls_wR_factor_gt 0.1084 _refine_ls_goodness_of_fit_ref 0.753 _refine_ls_restrained_S_all 0.767 _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 Mg Mg 0.88833(5) 0.47636(5) 0.45227(5) 0.0234(2) Uani 1 1 d U . . Na Na 0.72503(7) 0.90333(8) 0.41940(6) 0.0470(4) Uani 1 1 d U . . N1 N 0.94199(12) 0.54903(13) 0.54253(11) 0.0250(6) Uani 1 1 d U . . N2 N 1.02927(12) 0.59184(14) 0.64598(11) 0.0284(6) Uani 1 1 d U . . N3 N 0.82751(12) 0.38512(13) 0.46418(11) 0.0228(5) Uani 1 1 d U . . N4 N 0.77417(11) 0.50429(12) 0.37814(11) 0.0219(5) Uani 1 1 d U . . O1 O 0.65914(14) 1.00564(15) 0.44584(13) 0.0636(7) Uani 1 1 d U . . O2 O 0.64921(12) 0.80329(14) 0.43067(12) 0.0570(7) Uani 1 1 d U . . O3 O 0.65701(12) 0.88549(15) 0.29055(12) 0.0562(7) Uani 1 1 d U . . O4 O 0.80942(12) 0.89563(13) 0.54393(11) 0.0458(6) Uani 1 1 d U . . O5 O 0.82941(12) 0.93281(15) 0.39533(11) 0.0538(7) Uani 1 1 d U . . C1 C 1.01803(15) 0.55297(16) 0.58187(14) 0.0252(7) Uani 1 1 d U . . C2 C 0.96143(16) 0.61354(17) 0.64802(15) 0.0274(7) Uani 1 1 d U . . C3 C 0.94418(18) 0.65100(18) 0.70130(16) 0.0369(8) Uani 1 1 d U . . H3 H 0.9823 0.6708 0.7450 0.044 Uiso 1 1 calc R . . C4 C 0.86764(19) 0.65761(18) 0.68657(17) 0.0424(8) Uani 1 1 d U . . H4 H 0.8530 0.6827 0.7213 0.051 Uiso 1 1 calc R . . C5 C 0.81185(18) 0.62844(18) 0.62237(17) 0.0412(8) Uani 1 1 d U . . H5 H 0.7603 0.6325 0.6150 0.049 Uiso 1 1 calc R . . C6 C 0.83052(16) 0.59338(17) 0.56859(16) 0.0324(7) Uani 1 1 d U . . H6 H 0.7925 0.5756 0.5239 0.039 Uiso 1 1 calc R . . C7 C 0.90706(15) 0.58547(16) 0.58282(14) 0.0235(6) Uani 1 1 d U . . C8 C 1.10250(16) 0.6058(2) 0.70467(15) 0.0419(9) Uani 1 1 d U . . H8A H 1.1405 0.5729 0.6977 0.063 Uiso 1 1 calc R . . H8B H 1.1003 0.5933 0.7517 0.063 Uiso 1 1 calc R . . H8C H 1.1162 0.6608 0.7043 0.063 Uiso 1 1 calc R . . C9 C 0.74638(15) 0.55134(16) 0.31658(14) 0.0250(7) Uani 1 1 d U . . C10 C 0.79482(16) 0.60922(17) 0.30560(15) 0.0294(7) Uani 1 1 d U . . C11 C 0.77436(17) 0.64650(18) 0.23849(15) 0.0342(8) Uani 1 1 d U . . H11 H 0.8088 0.6819 0.2317 0.041 Uiso 1 1 calc R . . C12 C 0.70521(18) 0.63350(19) 0.18137(16) 0.0430(9) Uani 1 1 d U . . H12 H 0.6937 0.6554 0.1344 0.052 Uiso 1 1 calc R . . C13 C 0.65393(17) 0.58812(19) 0.19467(15) 0.0382(8) Uani 1 1 d U . . H13 H 0.6046 0.5829 0.1572 0.046 Uiso 1 1 calc R . . C14 C 0.67063(16) 0.54929(17) 0.26055(15) 0.0298(7) Uani 1 1 d U . . C15 C 0.60440(15) 0.51523(17) 0.27368(15) 0.0303(7) Uani 1 1 d U . . H15 H 0.6253 0.4811 0.3179 0.036 Uiso 1 1 calc R . . C16 C 0.54995(16) 0.46629(19) 0.21028(15) 0.0413(8) Uani 1 1 d U . . H16A H 0.5244 0.4999 0.1677 0.062 Uiso 1 1 calc R . . H16B H 0.5123 0.4420 0.2249 0.062 Uiso 1 1 calc R . . H16C H 0.5783 0.4257 0.1976 0.062 Uiso 1 1 calc R . . C17 C 0.56136(17) 0.58276(19) 0.29065(17) 0.0451(9) Uani 1 1 d U . . H17A H 0.5967 0.6144 0.3307 0.068 Uiso 1 1 calc R . . H17B H 0.5223 0.5616 0.3051 0.068 Uiso 1 1 calc R . . H17C H 0.5376 0.6153 0.2470 0.068 Uiso 1 1 calc R . . C18 C 0.86547(16) 0.63712(18) 0.36850(15) 0.0335(8) Uani 1 1 d U . . H18 H 0.8916 0.5906 0.3980 0.040 Uiso 1 1 calc R . . C19 C 0.8417(2) 0.6899(2) 0.41709(19) 0.0670(12) Uani 1 1 d U . . H19A H 0.8223 0.7392 0.3917 0.101 Uiso 1 1 calc R . . H19B H 0.8853 0.7002 0.4629 0.101 Uiso 1 1 calc R . . H19C H 0.8020 0.6641 0.4279 0.101 Uiso 1 1 calc R . . C20 C 0.92173(18) 0.6814(2) 0.34906(18) 0.0564(10) Uani 1 1 d U . . H20A H 0.9340 0.6514 0.3135 0.085 Uiso 1 1 calc R . . H20B H 0.9678 0.6899 0.3932 0.085 Uiso 1 1 calc R . . H20C H 0.9002 0.7318 0.3277 0.085 Uiso 1 1 calc R . . C21 C 0.83733(14) 0.31770(17) 0.50752(15) 0.0252(7) Uani 1 1 d U . . C22 C 0.84796(16) 0.24375(18) 0.48133(15) 0.0332(7) Uani 1 1 d U . . C23 C 0.85561(19) 0.17783(19) 0.52451(17) 0.0484(9) Uani 1 1 d U . . H23 H 0.8623 0.1285 0.5064 0.058 Uiso 1 1 calc R . . C24 C 0.8537(2) 0.1821(2) 0.59279(18) 0.0570(10) Uani 1 1 d U . . H24 H 0.8572 0.1362 0.6206 0.068 Uiso 1 1 calc R . . C25 C 0.84666(19) 0.2539(2) 0.61985(16) 0.0449(9) Uani 1 1 d U . . H25 H 0.8477 0.2573 0.6678 0.054 Uiso 1 1 calc R . . C26 C 0.83810(16) 0.32146(17) 0.57930(15) 0.0294(7) Uani 1 1 d U . . C27 C 0.83803(16) 0.39890(17) 0.61547(14) 0.0320(7) Uani 1 1 d U . . H27 H 0.8194 0.4393 0.5761 0.038 Uiso 1 1 calc R . . C28 C 0.91893(17) 0.42065(19) 0.66637(15) 0.0434(9) Uani 1 1 d U . . H28A H 0.9382 0.3829 0.7065 0.065 Uiso 1 1 calc R . . H28B H 0.9194 0.4729 0.6864 0.065 Uiso 1 1 calc R . . H28C H 0.9510 0.4201 0.6388 0.065 Uiso 1 1 calc R . . C29 C 0.78761(18) 0.4020(2) 0.65799(16) 0.0488(9) Uani 1 1 d U . . H29A H 0.7365 0.3849 0.6263 0.073 Uiso 1 1 calc R . . H29B H 0.7858 0.4555 0.6743 0.073 Uiso 1 1 calc R . . H29C H 0.8082 0.3675 0.7006 0.073 Uiso 1 1 calc R . . C30 C 0.85868(18) 0.23727(19) 0.41059(16) 0.0395(8) Uani 1 1 d U . . H30 H 0.8385 0.2861 0.3821 0.047 Uiso 1 1 calc R . . C31 C 0.94359(19) 0.2334(2) 0.4278(2) 0.0629(11) Uani 1 1 d U . . H31A H 0.9690 0.2788 0.4572 0.094 Uiso 1 1 calc R . . H31B H 0.9510 0.2334 0.3820 0.094 Uiso 1 1 calc R . . H31C H 0.9649 0.1856 0.4552 0.094 Uiso 1 1 calc R . . C32 C 0.8166(2) 0.1696(2) 0.36347(18) 0.0698(12) Uani 1 1 d U . . H32A H 0.8365 0.1206 0.3892 0.105 Uiso 1 1 calc R . . H32B H 0.8231 0.1704 0.3173 0.105 Uiso 1 1 calc R . . H32C H 0.7627 0.1739 0.3533 0.105 Uiso 1 1 calc R . . C33 C 0.69541(15) 0.35037(17) 0.32040(15) 0.0262(7) Uani 1 1 d U . . C34 C 0.64246(18) 0.29278(19) 0.31731(17) 0.0431(8) Uani 1 1 d U . . H34 H 0.6254 0.2901 0.3557 0.052 Uiso 1 1 calc R . . C35 C 0.6142(2) 0.2398(2) 0.26021(18) 0.0519(9) Uani 1 1 d U . . H35 H 0.5779 0.2023 0.2597 0.062 Uiso 1 1 calc R . . C36 C 0.6386(2) 0.2415(2) 0.20441(18) 0.0523(10) Uani 1 1 d U . . H36 H 0.6216 0.2033 0.1669 0.063 Uiso 1 1 calc R . . C37 C 0.68754(18) 0.2989(2) 0.20323(17) 0.0453(9) Uani 1 1 d U . . H37 H 0.7030 0.3019 0.1638 0.054 Uiso 1 1 calc R . . C38 C 0.71448(16) 0.35295(19) 0.26014(15) 0.0344(8) Uani 1 1 d U . . H38 H 0.7472 0.3932 0.2577 0.041 Uiso 1 1 calc R . . C39 C 0.67575(15) 0.42597(18) 0.44899(14) 0.0274(7) Uani 1 1 d U . . C40 C 0.65557(16) 0.35898(19) 0.47681(15) 0.0338(8) Uani 1 1 d U . . H40 H 0.6744 0.3101 0.4693 0.041 Uiso 1 1 calc R . . C41 C 0.60952(17) 0.3607(2) 0.51462(16) 0.0450(9) Uani 1 1 d U . . H41 H 0.5956 0.3135 0.5308 0.054 Uiso 1 1 calc R . . C42 C 0.58389(17) 0.4308(2) 0.52879(17) 0.0490(9) Uani 1 1 d U . . H42 H 0.5527 0.4325 0.5553 0.059 Uiso 1 1 calc R . . C43 C 0.60388(17) 0.4986(2) 0.50419(16) 0.0451(9) Uani 1 1 d U . . H43 H 0.5873 0.5474 0.5148 0.054 Uiso 1 1 calc R . . C44 C 0.64849(15) 0.49613(18) 0.46375(15) 0.0323(7) Uani 1 1 d U . . H44 H 0.6604 0.5434 0.4460 0.039 Uiso 1 1 calc R . . C51 C 0.6273(3) 0.9991(3) 0.4987(2) 0.0863(13) Uani 1 1 d U . . H51A H 0.5765 0.9752 0.4764 0.104 Uiso 1 1 calc R . . H51B H 0.6597 0.9661 0.5400 0.104 Uiso 1 1 calc R . . C52 C 0.6226(4) 1.0733(4) 0.5228(3) 0.1389(19) Uani 1 1 d U . . H52A H 0.6667 1.0840 0.5690 0.167 Uiso 1 1 calc R . . H52B H 0.5761 1.0787 0.5320 0.167 Uiso 1 1 calc R . . C53 C 0.6209(4) 1.1281(3) 0.4658(3) 0.1315(19) Uani 1 1 d U . . H53A H 0.5687 1.1459 0.4365 0.158 Uiso 1 1 calc R . . H53B H 0.6530 1.1740 0.4876 0.158 Uiso 1 1 calc R . . C54 C 0.6501(3) 1.0842(3) 0.4209(2) 0.0861(13) Uani 1 1 d U . . H54A H 0.6145 1.0868 0.3689 0.103 Uiso 1 1 calc R . . H54B H 0.6993 1.1059 0.4255 0.103 Uiso 1 1 calc R . . C55 C 0.5695(2) 0.8156(3) 0.3994(2) 0.0853(14) Uani 1 1 d U . . H55A H 0.5450 0.7851 0.3538 0.102 Uiso 1 1 calc R . . H55B H 0.5574 0.8714 0.3885 0.102 Uiso 1 1 calc R . . C56 C 0.5445(3) 0.7877(3) 0.4574(3) 0.1001(15) Uani 1 1 d U . . H56A H 0.5517 0.8286 0.4946 0.120 Uiso 1 1 calc R . . H56B H 0.4908 0.7718 0.4359 0.120 Uiso 1 1 calc R . . C57 C 0.5928(3) 0.7224(3) 0.4884(3) 0.0921(14) Uani 1 1 d U . . H57A H 0.5696 0.6738 0.4623 0.111 Uiso 1 1 calc R . . H57B H 0.6027 0.7164 0.5408 0.111 Uiso 1 1 calc R . . C58 C 0.6641(2) 0.7402(2) 0.4794(2) 0.0655(11) Uani 1 1 d U . . H58A H 0.7048 0.7540 0.5272 0.079 Uiso 1 1 calc R . . H58B H 0.6806 0.6943 0.4595 0.079 Uiso 1 1 calc R . . C59 C 0.6225(2) 0.9391(2) 0.23185(19) 0.0629(10) Uani 1 1 d U . . H59A H 0.6606 0.9608 0.2154 0.075 Uiso 1 1 calc R . . H59B H 0.5989 0.9827 0.2475 0.075 Uiso 1 1 calc R . . C60 C 0.5631(2) 0.8932(3) 0.17063(19) 0.0734(12) Uani 1 1 d U . . H60A H 0.5117 0.9101 0.1636 0.088 Uiso 1 1 calc R . . H60B H 0.5693 0.9003 0.1241 0.088 Uiso 1 1 calc R . . C61 C 0.5759(2) 0.8100(3) 0.1947(2) 0.0809(13) Uani 1 1 d U . . H61A H 0.5360 0.7915 0.2100 0.097 Uiso 1 1 calc R . . H61B H 0.5767 0.7761 0.1549 0.097 Uiso 1 1 calc R . . C62 C 0.6507(2) 0.8104(3) 0.2575(2) 0.0714(12) Uani 1 1 d U . . H62A H 0.6535 0.7687 0.2928 0.086 Uiso 1 1 calc R . . H62B H 0.6918 0.8024 0.2405 0.086 Uiso 1 1 calc R . . C63 C 0.8311(2) 0.9641(2) 0.5880(2) 0.0732(12) Uani 1 1 d U . . H63A H 0.7889 0.9820 0.6001 0.088 Uiso 1 1 calc R . . H63B H 0.8434 1.0063 0.5607 0.088 Uiso 1 1 calc R . . C64 C 0.89751(19) 0.94656(19) 0.65562(18) 0.0493(9) Uani 1 1 d U . . H64A H 0.8836 0.9447 0.6982 0.059 Uiso 1 1 calc R . . H64B H 0.9374 0.9864 0.6648 0.059 Uiso 1 1 calc R . . C65 C 0.92407(18) 0.8676(2) 0.64187(18) 0.0498(9) Uani 1 1 d U . . H65A H 0.9625 0.8727 0.6210 0.060 Uiso 1 1 calc R . . H65B H 0.9453 0.8364 0.6874 0.060 Uiso 1 1 calc R . . C66 C 0.85224(18) 0.83172(18) 0.58750(16) 0.0417(8) Uani 1 1 d U . . H66A H 0.8635 0.7929 0.5566 0.050 Uiso 1 1 calc R . . H66B H 0.8240 0.8056 0.6130 0.050 Uiso 1 1 calc R . . C67 C 0.9059(2) 0.9156(3) 0.4423(2) 0.0763(12) Uani 1 1 d U . . H67A H 0.9100 0.8617 0.4611 0.092 Uiso 1 1 calc R . . H67B H 0.9239 0.9518 0.4845 0.092 Uiso 1 1 calc R . . C68 C 0.9515(2) 0.9246(3) 0.3991(2) 0.0752(12) Uani 1 1 d U . . H68A H 0.9586 0.8738 0.3792 0.090 Uiso 1 1 calc R . . H68B H 1.0017 0.9468 0.4293 0.090 Uiso 1 1 calc R . . C69 C 0.90737(19) 0.9788(2) 0.33913(19) 0.0555(10) Uani 1 1 d U . . H69A H 0.9170 0.9691 0.2947 0.067 Uiso 1 1 calc R . . H69B H 0.9193 1.0338 0.3543 0.067 Uiso 1 1 calc R . . C70 C 0.82730(18) 0.9590(2) 0.32649(16) 0.0466(9) Uani 1 1 d U . . H70A H 0.7945 1.0056 0.3095 0.056 Uiso 1 1 calc R . . H70B H 0.8074 0.9176 0.2891 0.056 Uiso 1 1 calc R . . Si Si 0.74362(4) 0.41874(5) 0.40168(4) 0.0232(2) Uani 1 1 d U . . 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 Mg 0.0161(5) 0.0258(6) 0.0275(5) 0.0010(4) 0.0079(4) 0.0000(4) Na 0.0334(7) 0.0624(10) 0.0465(7) 0.0121(6) 0.0173(6) 0.0027(6) N1 0.0191(13) 0.0258(14) 0.0293(12) -0.0005(10) 0.0091(10) -0.0012(11) N2 0.0214(13) 0.0361(16) 0.0277(13) -0.0032(11) 0.0101(10) -0.0083(12) N3 0.0171(12) 0.0267(14) 0.0274(12) 0.0029(10) 0.0117(10) 0.0024(10) N4 0.0170(12) 0.0222(14) 0.0271(12) 0.0047(10) 0.0094(10) 0.0022(10) O1 0.0678(17) 0.0620(18) 0.0732(16) 0.0243(13) 0.0412(14) 0.0206(14) O2 0.0284(13) 0.0710(17) 0.0643(15) 0.0293(13) 0.0110(11) 0.0026(12) O3 0.0441(14) 0.0712(18) 0.0493(13) 0.0103(12) 0.0144(11) 0.0047(13) O4 0.0488(14) 0.0364(14) 0.0435(12) 0.0023(10) 0.0094(10) 0.0008(11) O5 0.0324(13) 0.0827(19) 0.0475(13) 0.0182(12) 0.0174(11) -0.0011(12) C1 0.0199(16) 0.0289(18) 0.0274(15) 0.0040(12) 0.0102(13) -0.0038(13) C2 0.0238(16) 0.0265(17) 0.0358(16) 0.0014(13) 0.0160(13) -0.0028(13) C3 0.0415(19) 0.0283(19) 0.0427(18) -0.0029(14) 0.0188(15) -0.0040(15) C4 0.050(2) 0.031(2) 0.056(2) -0.0032(15) 0.0315(17) 0.0042(16) C5 0.0309(18) 0.039(2) 0.059(2) 0.0057(16) 0.0236(16) 0.0057(15) C6 0.0249(16) 0.0263(18) 0.0444(17) -0.0011(14) 0.0122(14) 0.0037(14) C7 0.0200(15) 0.0182(16) 0.0330(15) 0.0008(12) 0.0114(12) -0.0012(13) C8 0.0252(17) 0.057(2) 0.0411(18) -0.0085(16) 0.0110(14) -0.0111(16) C9 0.0224(15) 0.0270(17) 0.0272(15) -0.0014(12) 0.0115(12) 0.0070(13) C10 0.0238(16) 0.0281(18) 0.0373(16) 0.0018(13) 0.0133(13) 0.0001(13) C11 0.0337(18) 0.0329(19) 0.0352(17) 0.0054(14) 0.0132(14) -0.0048(15) C12 0.043(2) 0.047(2) 0.0339(17) 0.0139(15) 0.0099(15) 0.0018(17) C13 0.0264(17) 0.043(2) 0.0352(17) 0.0053(15) 0.0021(14) 0.0023(15) C14 0.0235(16) 0.0272(18) 0.0356(16) 0.0023(13) 0.0085(13) 0.0029(13) C15 0.0196(16) 0.0324(18) 0.0335(16) 0.0025(13) 0.0050(13) 0.0035(13) C16 0.0267(18) 0.046(2) 0.0424(18) -0.0042(15) 0.0051(14) -0.0022(15) C17 0.0352(19) 0.048(2) 0.0512(19) 0.0018(16) 0.0160(15) 0.0083(17) C18 0.0300(17) 0.0329(19) 0.0361(17) 0.0091(14) 0.0117(14) -0.0053(14) C19 0.047(2) 0.089(3) 0.064(2) -0.026(2) 0.0197(19) -0.007(2) C20 0.036(2) 0.071(3) 0.055(2) 0.0000(19) 0.0112(17) -0.0125(19) C21 0.0135(14) 0.0247(17) 0.0363(16) 0.0031(13) 0.0089(12) -0.0012(12) C22 0.0308(17) 0.0286(18) 0.0387(16) 0.0021(14) 0.0124(14) 0.0089(14) C23 0.068(2) 0.0248(19) 0.049(2) -0.0013(15) 0.0202(17) 0.0039(17) C24 0.089(3) 0.030(2) 0.052(2) 0.0112(16) 0.029(2) 0.0012(19) C25 0.066(2) 0.037(2) 0.0357(17) 0.0062(15) 0.0242(16) -0.0025(18) C26 0.0263(16) 0.0297(18) 0.0329(16) 0.0030(13) 0.0128(13) -0.0020(14) C27 0.0393(18) 0.0285(18) 0.0277(16) 0.0037(13) 0.0128(14) 0.0006(15) C28 0.045(2) 0.042(2) 0.0376(17) 0.0001(16) 0.0109(15) -0.0082(17) C29 0.048(2) 0.061(2) 0.0393(18) -0.0096(16) 0.0201(16) 0.0025(18) C30 0.047(2) 0.035(2) 0.0403(17) 0.0016(14) 0.0208(15) 0.0138(16) C31 0.054(2) 0.070(3) 0.076(2) 0.019(2) 0.038(2) 0.032(2) C32 0.093(3) 0.060(3) 0.050(2) -0.0132(19) 0.022(2) 0.013(2) C33 0.0194(16) 0.0246(17) 0.0313(16) 0.0010(12) 0.0066(13) 0.0032(13) C34 0.042(2) 0.040(2) 0.0440(18) -0.0047(15) 0.0148(15) -0.0106(16) C35 0.053(2) 0.043(2) 0.051(2) -0.0110(17) 0.0117(17) -0.0210(18) C36 0.052(2) 0.046(2) 0.047(2) -0.0182(17) 0.0077(18) -0.0053(18) C37 0.0363(19) 0.058(2) 0.0406(18) -0.0068(17) 0.0142(15) 0.0074(17) C38 0.0236(16) 0.041(2) 0.0366(17) -0.0028(14) 0.0100(14) 0.0016(14) C39 0.0168(15) 0.0344(19) 0.0273(15) -0.0019(13) 0.0050(12) -0.0017(14) C40 0.0239(17) 0.040(2) 0.0390(17) -0.0023(14) 0.0142(14) -0.0063(14) C41 0.0306(19) 0.061(2) 0.0456(19) 0.0013(17) 0.0181(15) -0.0115(17) C42 0.0258(18) 0.080(3) 0.0480(19) -0.0009(19) 0.0221(15) -0.0025(18) C43 0.0306(19) 0.060(2) 0.0449(18) -0.0097(17) 0.0153(15) 0.0115(17) C44 0.0228(16) 0.0345(19) 0.0366(16) -0.0029(14) 0.0087(13) 0.0017(14) C51 0.109(3) 0.079(3) 0.096(3) 0.020(2) 0.067(3) 0.025(3) C52 0.203(5) 0.106(4) 0.137(4) -0.011(3) 0.100(3) 0.018(4) C53 0.181(4) 0.069(3) 0.156(4) -0.002(3) 0.080(4) 0.012(3) C54 0.087(3) 0.065(3) 0.106(3) 0.023(2) 0.039(2) -0.006(2) C55 0.036(2) 0.112(3) 0.099(3) 0.053(2) 0.017(2) 0.004(2) C56 0.060(3) 0.122(4) 0.132(3) 0.044(3) 0.053(3) 0.005(2) C57 0.086(3) 0.092(3) 0.106(3) 0.034(2) 0.047(3) -0.010(3) C58 0.054(2) 0.052(2) 0.075(2) 0.0142(19) 0.0093(19) 0.0010(19) C59 0.040(2) 0.081(3) 0.062(2) 0.0184(19) 0.0148(18) 0.0049(19) C60 0.067(3) 0.092(3) 0.053(2) 0.007(2) 0.0163(19) 0.011(2) C61 0.072(3) 0.089(3) 0.070(2) 0.000(2) 0.016(2) -0.002(2) C62 0.064(3) 0.077(3) 0.066(2) -0.002(2) 0.019(2) 0.006(2) C63 0.074(3) 0.040(2) 0.082(3) -0.0051(19) 0.007(2) 0.006(2) C64 0.047(2) 0.043(2) 0.059(2) -0.0114(16) 0.0226(17) -0.0125(17) C65 0.044(2) 0.046(2) 0.055(2) -0.0031(17) 0.0152(16) 0.0030(17) C66 0.051(2) 0.0289(19) 0.0429(18) -0.0004(14) 0.0163(16) 0.0018(16) C67 0.038(2) 0.117(3) 0.069(2) 0.031(2) 0.0160(18) 0.000(2) C68 0.044(2) 0.106(3) 0.080(2) 0.025(2) 0.0294(19) 0.005(2) C69 0.050(2) 0.062(2) 0.063(2) -0.0020(18) 0.0314(18) -0.0089(19) C70 0.042(2) 0.056(2) 0.0459(19) -0.0028(16) 0.0217(16) -0.0018(17) Si 0.0161(4) 0.0233(5) 0.0306(4) 0.0004(4) 0.0099(3) 0.0000(4) _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 Mg N1 2.091(2) . ? Mg N3 2.028(2) . ? Mg N4 2.160(2) . ? Mg C1 2.233(3) 3_766 ? Na O1 2.350(3) . ? Na O2 2.326(3) . ? Na O3 2.391(2) . ? Na O4 2.366(2) . ? Na O5 2.310(2) . ? N1 C1 1.362(3) . ? N1 C7 1.389(3) . ? N2 C1 1.380(3) . ? N2 C2 1.380(3) . ? N2 C8 1.449(3) . ? N3 C21 1.410(3) . ? N3 Si 1.701(2) . ? N4 C9 1.385(3) . ? N4 Si 1.717(2) . ? O1 C51 1.422(4) . ? O1 C54 1.422(5) . ? O2 C55 1.426(4) . ? O2 C58 1.405(4) . ? O3 C59 1.427(4) . ? O3 C62 1.429(4) . ? O4 C63 1.426(4) . ? O4 C66 1.437(3) . ? O5 C67 1.428(4) . ? O5 C70 1.430(3) . ? C1 Mg 2.233(3) 3_766 ? C2 C3 1.393(4) . ? C2 C7 1.390(4) . ? C3 H3 0.950 . ? C3 C4 1.393(4) . ? C4 H4 0.950 . ? C4 C5 1.395(4) . ? C5 H5 0.950 . ? C5 C6 1.398(4) . ? C6 H6 0.950 . ? C6 C7 1.397(4) . ? C8 H8A 0.980 . ? C8 H8B 0.980 . ? C8 H8C 0.980 . ? C9 C10 1.441(4) . ? C9 C14 1.442(4) . ? C10 C11 1.391(4) . ? C10 C18 1.514(4) . ? C11 H11 0.950 . ? C11 C12 1.383(4) . ? C12 H12 0.950 . ? C12 C13 1.368(4) . ? C13 H13 0.950 . ? C13 C14 1.391(4) . ? C14 C15 1.523(4) . ? C15 H15 1.000 . ? C15 C16 1.531(4) . ? C15 C17 1.541(4) . ? C16 H16A 0.980 . ? C16 H16B 0.980 . ? C16 H16C 0.980 . ? C17 H17A 0.980 . ? C17 H17B 0.980 . ? C17 H17C 0.980 . ? C18 H18 1.000 . ? C18 C19 1.527(4) . ? C18 C20 1.500(4) . ? C19 H19A 0.980 . ? C19 H19B 0.980 . ? C19 H19C 0.980 . ? C20 H20A 0.980 . ? C20 H20B 0.980 . ? C20 H20C 0.980 . ? C21 C22 1.418(4) . ? C21 C26 1.428(4) . ? C22 C23 1.393(4) . ? C22 C30 1.511(4) . ? C23 H23 0.950 . ? C23 C24 1.380(4) . ? C24 H24 0.950 . ? C24 C25 1.373(5) . ? C25 H25 0.950 . ? C25 C26 1.385(4) . ? C26 C27 1.512(4) . ? C27 H27 1.000 . ? C27 C28 1.530(4) . ? C27 C29 1.529(4) . ? C28 H28A 0.980 . ? C28 H28B 0.980 . ? C28 H28C 0.980 . ? C29 H29A 0.980 . ? C29 H29B 0.980 . ? C29 H29C 0.980 . ? C30 H30 1.000 . ? C30 C31 1.537(4) . ? C30 C32 1.510(4) . ? C31 H31A 0.980 . ? C31 H31B 0.980 . ? C31 H31C 0.980 . ? C32 H32A 0.980 . ? C32 H32B 0.980 . ? C32 H32C 0.980 . ? C33 C34 1.406(4) . ? C33 C38 1.393(4) . ? C33 Si 1.913(3) . ? C34 H34 0.950 . ? C34 C35 1.386(4) . ? C35 H35 0.950 . ? C35 C36 1.372(5) . ? C36 H36 0.950 . ? C36 C37 1.373(5) . ? C37 H37 0.950 . ? C37 C38 1.394(4) . ? C38 H38 0.950 . ? C39 C40 1.398(4) . ? C39 C44 1.392(4) . ? C39 Si 1.904(3) . ? C40 H40 0.950 . ? C40 C41 1.379(4) . ? C41 H41 0.950 . ? C41 C42 1.373(5) . ? C42 H42 0.950 . ? C42 C43 1.377(5) . ? C43 H43 0.950 . ? C43 C44 1.399(4) . ? C44 H44 0.950 . ? C51 H51A 0.990 . ? C51 H51B 0.990 . ? C51 C52 1.376(6) . ? C52 H52A 0.990 . ? C52 H52B 0.990 . ? C52 C53 1.467(7) . ? C53 H53A 0.990 . ? C53 H53B 0.990 . ? C53 C54 1.448(6) . ? C54 H54A 0.990 . ? C54 H54B 0.990 . ? C55 H55A 0.990 . ? C55 H55B 0.990 . ? C55 C56 1.501(5) . ? C56 H56A 0.990 . ? C56 H56B 0.990 . ? C56 C57 1.430(6) . ? C57 H57A 0.990 . ? C57 H57B 0.990 . ? C57 C58 1.493(5) . ? C58 H58A 0.990 . ? C58 H58B 0.990 . ? C59 H59A 0.990 . ? C59 H59B 0.990 . ? C59 C60 1.518(5) . ? C60 H60A 0.990 . ? C60 H60B 0.990 . ? C60 C61 1.494(5) . ? C61 H61A 0.990 . ? C61 H61B 0.990 . ? C61 C62 1.485(5) . ? C62 H62A 0.990 . ? C62 H62B 0.990 . ? C63 H63A 0.990 . ? C63 H63B 0.990 . ? C63 C64 1.473(4) . ? C64 H64A 0.990 . ? C64 H64B 0.990 . ? C64 C65 1.513(4) . ? C65 H65A 0.990 . ? C65 H65B 0.990 . ? C65 C66 1.508(4) . ? C66 H66A 0.990 . ? C66 H66B 0.990 . ? C67 H67A 0.990 . ? C67 H67B 0.990 . ? C67 C68 1.469(5) . ? C68 H68A 0.990 . ? C68 H68B 0.990 . ? C68 C69 1.484(5) . ? C69 H69A 0.990 . ? C69 H69B 0.990 . ? C69 C70 1.504(4) . ? C70 H70A 0.990 . ? C70 H70B 0.990 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Mg N3 118.00(9) . . ? N1 Mg N4 118.32(9) . . ? N1 Mg C1 102.41(10) . 3_766 ? N3 Mg N4 76.74(9) . . ? N3 Mg C1 116.18(10) . 3_766 ? N4 Mg C1 124.85(9) . 3_766 ? O1 Na O2 96.31(10) . . ? O1 Na O3 102.92(9) . . ? O1 Na O4 90.74(9) . . ? O1 Na O5 118.73(11) . . ? O2 Na O3 85.07(9) . . ? O2 Na O4 93.01(8) . . ? O2 Na O5 144.95(11) . . ? O3 Na O4 166.33(10) . . ? O3 Na O5 87.32(9) . . ? O4 Na O5 86.53(8) . . ? Mg N1 C1 124.97(18) . . ? Mg N1 C7 125.35(18) . . ? C1 N1 C7 107.9(2) . . ? C1 N2 C2 111.1(2) . . ? C1 N2 C8 124.6(2) . . ? C2 N2 C8 124.2(2) . . ? Mg N3 C21 139.73(17) . . ? Mg N3 Si 94.54(10) . . ? C21 N3 Si 125.56(18) . . ? Mg N4 C9 131.46(18) . . ? Mg N4 Si 89.54(9) . . ? C9 N4 Si 133.43(18) . . ? Na O1 C51 122.9(2) . . ? Na O1 C54 129.0(3) . . ? C51 O1 C54 107.8(3) . . ? Na O2 C55 117.4(2) . . ? Na O2 C58 132.3(2) . . ? C55 O2 C58 107.6(3) . . ? Na O3 C59 132.4(2) . . ? Na O3 C62 121.3(2) . . ? C59 O3 C62 106.1(3) . . ? Na O4 C63 120.62(19) . . ? Na O4 C66 131.65(18) . . ? C63 O4 C66 107.5(2) . . ? Na O5 C67 125.4(2) . . ? Na O5 C70 125.33(18) . . ? C67 O5 C70 108.6(2) . . ? Mg C1 N1 129.24(19) 3_766 . ? Mg C1 N2 123.14(18) 3_766 . ? N1 C1 N2 106.9(2) . . ? N2 C2 C3 132.0(3) . . ? N2 C2 C7 104.4(2) . . ? C3 C2 C7 123.5(3) . . ? C2 C3 H3 122.1 . . ? C2 C3 C4 115.9(3) . . ? H3 C3 C4 122.1 . . ? C3 C4 H4 119.0 . . ? C3 C4 C5 121.9(3) . . ? H4 C4 C5 119.0 . . ? C4 C5 H5 119.4 . . ? C4 C5 C6 121.1(3) . . ? H5 C5 C6 119.4 . . ? C5 C6 H6 121.2 . . ? C5 C6 C7 117.7(3) . . ? H6 C6 C7 121.2 . . ? N1 C7 C2 109.7(2) . . ? N1 C7 C6 130.4(2) . . ? C2 C7 C6 119.8(3) . . ? N2 C8 H8A 109.5 . . ? N2 C8 H8B 109.5 . . ? N2 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N4 C9 C10 119.5(2) . . ? N4 C9 C14 125.8(3) . . ? C10 C9 C14 114.7(2) . . ? C9 C10 C11 120.9(3) . . ? C9 C10 C18 121.1(2) . . ? C11 C10 C18 117.8(3) . . ? C10 C11 H11 119.1 . . ? C10 C11 C12 121.8(3) . . ? H11 C11 C12 119.1 . . ? C11 C12 H12 121.0 . . ? C11 C12 C13 117.9(3) . . ? H12 C12 C13 121.0 . . ? C12 C13 H13 118.5 . . ? C12 C13 C14 123.0(3) . . ? H13 C13 C14 118.5 . . ? C9 C14 C13 119.9(3) . . ? C9 C14 C15 122.5(2) . . ? C13 C14 C15 117.0(2) . . ? C14 C15 H15 107.9 . . ? C14 C15 C16 114.5(2) . . ? C14 C15 C17 108.4(2) . . ? H15 C15 C16 107.9 . . ? H15 C15 C17 107.9 . . ? C16 C15 C17 110.0(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C10 C18 H18 108.0 . . ? C10 C18 C19 108.2(3) . . ? C10 C18 C20 116.9(2) . . ? H18 C18 C19 108.0 . . ? H18 C18 C20 108.0 . . ? C19 C18 C20 107.4(3) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N3 C21 C22 120.8(2) . . ? N3 C21 C26 121.5(3) . . ? C22 C21 C26 117.7(3) . . ? C21 C22 C23 119.6(3) . . ? C21 C22 C30 120.3(3) . . ? C23 C22 C30 119.9(3) . . ? C22 C23 H23 119.0 . . ? C22 C23 C24 122.0(3) . . ? H23 C23 C24 119.0 . . ? C23 C24 H24 120.6 . . ? C23 C24 C25 118.8(3) . . ? H24 C24 C25 120.6 . . ? C24 C25 H25 119.1 . . ? C24 C25 C26 121.9(3) . . ? H25 C25 C26 119.1 . . ? C21 C26 C25 119.9(3) . . ? C21 C26 C27 121.1(3) . . ? C25 C26 C27 118.6(3) . . ? C26 C27 H27 107.6 . . ? C26 C27 C28 109.5(2) . . ? C26 C27 C29 114.7(3) . . ? H27 C27 C28 107.6 . . ? H27 C27 C29 107.6 . . ? C28 C27 C29 109.4(2) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C22 C30 H30 107.5 . . ? C22 C30 C31 109.2(2) . . ? C22 C30 C32 113.4(3) . . ? H30 C30 C31 107.5 . . ? H30 C30 C32 107.5 . . ? C31 C30 C32 111.5(3) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 C38 115.2(3) . . ? C34 C33 Si 124.5(2) . . ? C38 C33 Si 120.3(2) . . ? C33 C34 H34 118.8 . . ? C33 C34 C35 122.4(3) . . ? H34 C34 C35 118.8 . . ? C34 C35 H35 119.9 . . ? C34 C35 C36 120.2(3) . . ? H35 C35 C36 119.9 . . ? C35 C36 H36 120.2 . . ? C35 C36 C37 119.5(3) . . ? H36 C36 C37 120.2 . . ? C36 C37 H37 120.1 . . ? C36 C37 C38 119.8(3) . . ? H37 C37 C38 120.1 . . ? C33 C38 C37 122.7(3) . . ? C33 C38 H38 118.7 . . ? C37 C38 H38 118.7 . . ? C40 C39 C44 115.9(3) . . ? C40 C39 Si 120.1(2) . . ? C44 C39 Si 123.8(2) . . ? C39 C40 H40 118.5 . . ? C39 C40 C41 123.0(3) . . ? H40 C40 C41 118.5 . . ? C40 C41 H41 120.1 . . ? C40 C41 C42 119.8(3) . . ? H41 C41 C42 120.1 . . ? C41 C42 H42 120.3 . . ? C41 C42 C43 119.4(3) . . ? H42 C42 C43 120.3 . . ? C42 C43 H43 119.8 . . ? C42 C43 C44 120.4(3) . . ? H43 C43 C44 119.8 . . ? C39 C44 C43 121.5(3) . . ? C39 C44 H44 119.3 . . ? C43 C44 H44 119.3 . . ? O1 C51 H51A 110.3 . . ? O1 C51 H51B 110.3 . . ? O1 C51 C52 107.3(4) . . ? H51A C51 H51B 108.5 . . ? H51A C51 C52 110.3 . . ? H51B C51 C52 110.3 . . ? C51 C52 H52A 110.2 . . ? C51 C52 H52B 110.2 . . ? C51 C52 C53 107.7(5) . . ? H52A C52 H52B 108.5 . . ? H52A C52 C53 110.2 . . ? H52B C52 C53 110.2 . . ? C52 C53 H53A 110.8 . . ? C52 C53 H53B 110.8 . . ? C52 C53 C54 104.8(5) . . ? H53A C53 H53B 108.9 . . ? H53A C53 C54 110.8 . . ? H53B C53 C54 110.8 . . ? O1 C54 C53 107.4(4) . . ? O1 C54 H54A 110.2 . . ? O1 C54 H54B 110.2 . . ? C53 C54 H54A 110.2 . . ? C53 C54 H54B 110.2 . . ? H54A C54 H54B 108.5 . . ? O2 C55 H55A 111.0 . . ? O2 C55 H55B 111.0 . . ? O2 C55 C56 104.0(3) . . ? H55A C55 H55B 109.0 . . ? H55A C55 C56 111.0 . . ? H55B C55 C56 111.0 . . ? C55 C56 H56A 111.1 . . ? C55 C56 H56B 111.1 . . ? C55 C56 C57 103.1(4) . . ? H56A C56 H56B 109.1 . . ? H56A C56 C57 111.1 . . ? H56B C56 C57 111.1 . . ? C56 C57 H57A 110.7 . . ? C56 C57 H57B 110.7 . . ? C56 C57 C58 105.1(4) . . ? H57A C57 H57B 108.8 . . ? H57A C57 C58 110.7 . . ? H57B C57 C58 110.7 . . ? O2 C58 C57 107.4(3) . . ? O2 C58 H58A 110.2 . . ? O2 C58 H58B 110.2 . . ? C57 C58 H58A 110.2 . . ? C57 C58 H58B 110.2 . . ? H58A C58 H58B 108.5 . . ? O3 C59 H59A 110.5 . . ? O3 C59 H59B 110.5 . . ? O3 C59 C60 106.2(3) . . ? H59A C59 H59B 108.7 . . ? H59A C59 C60 110.5 . . ? H59B C59 C60 110.5 . . ? C59 C60 H60A 110.7 . . ? C59 C60 H60B 110.7 . . ? C59 C60 C61 105.3(3) . . ? H60A C60 H60B 108.8 . . ? H60A C60 C61 110.7 . . ? H60B C60 C61 110.7 . . ? C60 C61 H61A 110.9 . . ? C60 C61 H61B 110.9 . . ? C60 C61 C62 104.2(3) . . ? H61A C61 H61B 108.9 . . ? H61A C61 C62 110.9 . . ? H61B C61 C62 110.9 . . ? O3 C62 C61 105.5(3) . . ? O3 C62 H62A 110.6 . . ? O3 C62 H62B 110.6 . . ? C61 C62 H62A 110.6 . . ? C61 C62 H62B 110.6 . . ? H62A C62 H62B 108.8 . . ? O4 C63 H63A 109.8 . . ? O4 C63 H63B 109.8 . . ? O4 C63 C64 109.2(3) . . ? H63A C63 H63B 108.3 . . ? H63A C63 C64 109.8 . . ? H63B C63 C64 109.8 . . ? C63 C64 H64A 110.8 . . ? C63 C64 H64B 110.8 . . ? C63 C64 C65 104.5(3) . . ? H64A C64 H64B 108.9 . . ? H64A C64 C65 110.8 . . ? H64B C64 C65 110.8 . . ? C64 C65 H65A 111.3 . . ? C64 C65 H65B 111.3 . . ? C64 C65 C66 102.4(3) . . ? H65A C65 H65B 109.2 . . ? H65A C65 C66 111.3 . . ? H65B C65 C66 111.3 . . ? O4 C66 C65 105.3(3) . . ? O4 C66 H66A 110.7 . . ? O4 C66 H66B 110.7 . . ? C65 C66 H66A 110.7 . . ? C65 C66 H66B 110.7 . . ? H66A C66 H66B 108.8 . . ? O5 C67 H67A 110.2 . . ? O5 C67 H67B 110.2 . . ? O5 C67 C68 107.5(3) . . ? H67A C67 H67B 108.5 . . ? H67A C67 C68 110.2 . . ? H67B C67 C68 110.2 . . ? C67 C68 H68A 110.8 . . ? C67 C68 H68B 110.8 . . ? C67 C68 C69 104.6(3) . . ? H68A C68 H68B 108.9 . . ? H68A C68 C69 110.8 . . ? H68B C68 C69 110.8 . . ? C68 C69 H69A 111.3 . . ? C68 C69 H69B 111.3 . . ? C68 C69 C70 102.4(3) . . ? H69A C69 H69B 109.2 . . ? H69A C69 C70 111.3 . . ? H69B C69 C70 111.3 . . ? O5 C70 C69 106.2(2) . . ? O5 C70 H70A 110.5 . . ? O5 C70 H70B 110.5 . . ? C69 C70 H70A 110.5 . . ? C69 C70 H70B 110.5 . . ? H70A C70 H70B 108.7 . . ? N3 Si N4 99.16(11) . . ? N3 Si C33 114.20(12) . . ? N3 Si C39 107.60(11) . . ? N4 Si C33 113.33(12) . . ? N4 Si C39 117.48(13) . . ? C33 Si C39 105.22(13) . . ? _diffrn_measured_fraction_theta_max 0.838 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.476 _refine_diff_density_min -0.281 _refine_diff_density_rms 0.047 _database_code_depnum_ccdc_archive 'CCDC 960101' ####################################################################### # # 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_srzl1106 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H77 Mg N4 Na O3 Si' _chemical_formula_sum 'C56 H77 Mg N4 Na O3 Si' _chemical_formula_weight 929.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na Na 0.0362 0.0249 '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' Si Si 0.0817 0.0704 '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 'P 21/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 10.4287(6) _cell_length_b 38.3533(18) _cell_length_c 14.3444(7) _cell_angle_alpha 90.00 _cell_angle_beta 104.314(5) _cell_angle_gamma 90.00 _cell_volume 5559.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 8228 _cell_measurement_theta_min 2.7642 _cell_measurement_theta_max 28.8298 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.111 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2008 _exptl_absorpt_coefficient_mu 0.105 _exptl_absorpt_correction_T_min 0.99170 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; The SQUEEZE routine implemented within PLATON was used to remove the equivalent of 44 electrons from 345 A^3^ of unit cell volume. This electron density is believed to result from partial inclusion of a THF of crystallisation within the structure. ; _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 'Oxford Diffraction, Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39077 _diffrn_reflns_av_R_equivalents 0.0410 _diffrn_reflns_av_sigmaI/netI 0.0566 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 28.89 _reflns_number_total 13477 _reflns_number_gt 9627 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+3.3172P] 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 13477 _refine_ls_number_parameters 638 _refine_ls_number_restraints 128 _refine_ls_R_factor_all 0.0968 _refine_ls_R_factor_gt 0.0665 _refine_ls_wR_factor_ref 0.1707 _refine_ls_wR_factor_gt 0.1553 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.055 _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 Na1 Na 1.13873(10) -0.15127(3) 0.27773(7) 0.0351(2) Uani 1 1 d . B . Mg1 Mg 0.91181(7) -0.110671(18) 0.08463(5) 0.02082(16) Uani 1 1 d . . . Si1 Si 0.83064(6) -0.096190(15) -0.15270(4) 0.02047(14) Uani 1 1 d . . . O1 O 0.80447(15) -0.07267(4) 0.12897(11) 0.0278(3) Uani 1 1 d . B . O3 O 1.27608(19) -0.19437(5) 0.25459(15) 0.0477(5) Uani 1 1 d D B . N1 N 0.85306(16) -0.12294(4) -0.05614(12) 0.0184(3) Uani 1 1 d . B . N2 N 0.71631(19) -0.11638(5) -0.24725(13) 0.0253(4) Uani 1 1 d . B . N3 N 0.89041(18) -0.14980(5) 0.17712(13) 0.0255(4) Uani 1 1 d . B . N4 N 1.10119(19) -0.09481(5) 0.15057(14) 0.0285(4) Uani 1 1 d . B . C1 C 0.8326(2) -0.15960(5) -0.06766(14) 0.0186(4) Uani 1 1 d . B . C2 C 0.9334(2) -0.18231(6) -0.08127(15) 0.0212(4) Uani 1 1 d . . . C3 C 0.9073(2) -0.21787(6) -0.09382(15) 0.0244(5) Uani 1 1 d . B . H3A H 0.9746 -0.2330 -0.1043 0.029 Uiso 1 1 calc R . . C4 C 0.7864(2) -0.23166(6) -0.09136(16) 0.0271(5) Uani 1 1 d . . . H4A H 0.7696 -0.2559 -0.1018 0.033 Uiso 1 1 calc R B . C5 C 0.6900(2) -0.20995(6) -0.07353(16) 0.0271(5) Uani 1 1 d . B . H5A H 0.6073 -0.2196 -0.0701 0.033 Uiso 1 1 calc R . . C6 C 0.7107(2) -0.17421(5) -0.06042(15) 0.0216(4) Uani 1 1 d . . . C7 C 1.0708(2) -0.16932(6) -0.08053(16) 0.0240(4) Uani 1 1 d . B . H7A H 1.0745 -0.1439 -0.0642 0.029 Uiso 1 1 calc R . . C8 C 1.1764(2) -0.18785(7) -0.00331(19) 0.0354(6) Uani 1 1 d . . . H8A H 1.1562 -0.1850 0.0594 0.053 Uiso 1 1 calc R B . H8B H 1.2633 -0.1777 -0.0011 0.053 Uiso 1 1 calc R . . H8C H 1.1774 -0.2127 -0.0188 0.053 Uiso 1 1 calc R . . C9 C 1.1016(2) -0.17309(7) -0.17900(18) 0.0333(5) Uani 1 1 d . . . H9A H 1.1899 -0.1637 -0.1760 0.050 Uiso 1 1 calc R B . H9B H 1.0356 -0.1602 -0.2272 0.050 Uiso 1 1 calc R . . H9C H 1.0989 -0.1978 -0.1968 0.050 Uiso 1 1 calc R . . C10 C 0.6026(2) -0.15224(6) -0.03580(16) 0.0254(5) Uani 1 1 d . B . H10A H 0.6397 -0.1284 -0.0189 0.031 Uiso 1 1 calc R . . C11 C 0.4818(2) -0.14842(7) -0.12135(19) 0.0351(6) Uani 1 1 d . . . H11A H 0.4151 -0.1339 -0.1026 0.053 Uiso 1 1 calc R B . H11B H 0.4443 -0.1715 -0.1409 0.053 Uiso 1 1 calc R . . H11C H 0.5087 -0.1375 -0.1752 0.053 Uiso 1 1 calc R . . C12 C 0.5602(2) -0.16633(7) 0.05162(18) 0.0338(5) Uani 1 1 d . . . H12A H 0.4981 -0.1500 0.0696 0.051 Uiso 1 1 calc R B . H12B H 0.6382 -0.1690 0.1056 0.051 Uiso 1 1 calc R . . H12C H 0.5170 -0.1890 0.0358 0.051 Uiso 1 1 calc R . . C13 C 0.9872(2) -0.08522(6) -0.18981(17) 0.0270(5) Uani 1 1 d . B . C14 C 1.0027(3) -0.08662(7) -0.28390(19) 0.0380(6) Uani 1 1 d . . . H14A H 0.9291 -0.0924 -0.3353 0.046 Uiso 1 1 calc R B . C15 C 1.1245(3) -0.07968(8) -0.3029(2) 0.0496(8) Uani 1 1 d . B . H15A H 1.1330 -0.0806 -0.3673 0.060 Uiso 1 1 calc R . . C16 C 1.2329(3) -0.07148(7) -0.2297(2) 0.0491(8) Uani 1 1 d . . . H16A H 1.3163 -0.0673 -0.2432 0.059 Uiso 1 1 calc R B . C17 C 1.2199(3) -0.06939(7) -0.1367(2) 0.0415(6) Uani 1 1 d . B . H17A H 1.2940 -0.0635 -0.0858 0.050 Uiso 1 1 calc R . . C18 C 1.0981(2) -0.07598(6) -0.11728(19) 0.0321(5) Uani 1 1 d . . . H18A H 1.0899 -0.0742 -0.0529 0.039 Uiso 1 1 calc R B . C19 C 0.7661(2) -0.05336(5) -0.11933(15) 0.0229(4) Uani 1 1 d . B . C20 C 0.6399(2) -0.05197(6) -0.10165(16) 0.0275(5) Uani 1 1 d . . . H20A H 0.5928 -0.0731 -0.1003 0.033 Uiso 1 1 calc R B . C21 C 0.5817(2) -0.02087(6) -0.08608(18) 0.0331(5) Uani 1 1 d . B . H21A H 0.4957 -0.0208 -0.0748 0.040 Uiso 1 1 calc R . . C22 C 0.6495(3) 0.01017(6) -0.08698(18) 0.0342(6) Uani 1 1 d . . . H22A H 0.6093 0.0316 -0.0773 0.041 Uiso 1 1 calc R B . C23 C 0.7745(3) 0.00995(6) -0.10182(18) 0.0327(5) Uani 1 1 d . B . H23A H 0.8216 0.0312 -0.1011 0.039 Uiso 1 1 calc R . . C24 C 0.8322(2) -0.02153(6) -0.11794(17) 0.0278(5) Uani 1 1 d . . . H24A H 0.9188 -0.0214 -0.1283 0.033 Uiso 1 1 calc R B . C25 C 0.6893(2) -0.11577(6) -0.34958(16) 0.0280(5) Uani 1 1 d . . . C26 C 0.6367(3) -0.08581(7) -0.40193(17) 0.0352(6) Uani 1 1 d . B . C27 C 0.6157(3) -0.08605(8) -0.50188(18) 0.0410(6) Uani 1 1 d . . . H27A H 0.5843 -0.0655 -0.5372 0.049 Uiso 1 1 calc R B . C28 C 0.6393(3) -0.11539(8) -0.55049(18) 0.0405(6) Uani 1 1 d . B . H28A H 0.6243 -0.1151 -0.6186 0.049 Uiso 1 1 calc R . . C29 C 0.6848(3) -0.14512(7) -0.49947(17) 0.0358(6) Uani 1 1 d . . . H29A H 0.6985 -0.1655 -0.5333 0.043 Uiso 1 1 calc R B . C30 C 0.7115(2) -0.14606(6) -0.39931(16) 0.0292(5) Uani 1 1 d . B . C31 C 0.5972(3) -0.05356(7) -0.35440(19) 0.0456(7) Uani 1 1 d . . . H31A H 0.6077 -0.0591 -0.2848 0.055 Uiso 1 1 calc R B . C32 C 0.6865(4) -0.02275(8) -0.3599(2) 0.0618(9) Uani 1 1 d . B . H32A H 0.7790 -0.0293 -0.3325 0.093 Uiso 1 1 calc R . . H32B H 0.6632 -0.0031 -0.3235 0.093 Uiso 1 1 calc R . . H32C H 0.6750 -0.0159 -0.4273 0.093 Uiso 1 1 calc R . . C33 C 0.4522(4) -0.04383(9) -0.3967(2) 0.0618(9) Uani 1 1 d . B . H33A H 0.3958 -0.0638 -0.3919 0.093 Uiso 1 1 calc R . . H33B H 0.4395 -0.0373 -0.4644 0.093 Uiso 1 1 calc R . . H33C H 0.4285 -0.0241 -0.3609 0.093 Uiso 1 1 calc R . . C34 C 0.7599(3) -0.17973(7) -0.34725(17) 0.0335(5) Uani 1 1 d . . . H34A H 0.8088 -0.1734 -0.2803 0.040 Uiso 1 1 calc R B . C35 C 0.8559(3) -0.20001(8) -0.3923(2) 0.0555(8) Uani 1 1 d . B . H35A H 0.9258 -0.1843 -0.4017 0.083 Uiso 1 1 calc R . . H35B H 0.8078 -0.2095 -0.4545 0.083 Uiso 1 1 calc R . . H35C H 0.8954 -0.2191 -0.3494 0.083 Uiso 1 1 calc R . . C36 C 0.6436(3) -0.20283(8) -0.3396(2) 0.0538(8) Uani 1 1 d . B . H36A H 0.6771 -0.2242 -0.3046 0.081 Uiso 1 1 calc R . . H36B H 0.5913 -0.2088 -0.4043 0.081 Uiso 1 1 calc R . . H36C H 0.5877 -0.1903 -0.3050 0.081 Uiso 1 1 calc R . . C37 C 0.8763(2) -0.14465(7) 0.26928(17) 0.0332(5) Uani 1 1 d . B . H37A H 0.8367 -0.1231 0.2897 0.040 Uiso 1 1 calc R . . C38 C 0.8840(3) -0.17572(7) 0.31751(19) 0.0439(7) Uani 1 1 d . B . H38A H 0.8667 -0.1795 0.3823 0.053 Uiso 1 1 calc R . . C39 C 0.9047(3) -0.20168(7) 0.25401(19) 0.0415(6) Uani 1 1 d . B . H39A H 0.9096 -0.2274 0.2661 0.050 Uiso 1 1 calc R . . C40 C 0.9078(2) -0.18512(6) 0.16945(17) 0.0276(5) Uani 1 1 d . B . H40A H 0.9024 -0.1975 0.1072 0.033 Uiso 1 1 calc R . . C41 C 1.2181(2) -0.10484(6) 0.13181(19) 0.0308(5) Uani 1 1 d . B . H41A H 1.2271 -0.1129 0.0675 0.037 Uiso 1 1 calc R . . C42 C 1.3233(3) -0.09774(7) 0.2086(2) 0.0390(6) Uani 1 1 d . . . H42A H 1.4141 -0.1021 0.2126 0.047 Uiso 1 1 calc R B . C43 C 1.2701(3) -0.08275(7) 0.2799(2) 0.0415(6) Uani 1 1 d . B . H43A H 1.3210 -0.0701 0.3384 0.050 Uiso 1 1 calc R . . C44 C 1.1358(3) -0.08132(7) 0.24245(18) 0.0353(6) Uani 1 1 d . B . H44A H 1.0777 -0.0648 0.2671 0.042 Uiso 1 1 calc R . . C45 C 0.8376(3) -0.03587(6) 0.14255(19) 0.0352(6) Uani 1 1 d D . . H45A H 0.8201 -0.0238 0.0797 0.042 Uiso 1 1 calc R A 1 H45B H 0.9322 -0.0329 0.1756 0.042 Uiso 1 1 calc R A 1 C46 C 0.7506(8) -0.02122(19) 0.2035(6) 0.049(2) Uani 0.520(4) 1 d PD B 1 H46A H 0.8048 -0.0092 0.2609 0.058 Uiso 0.520(4) 1 calc PR B 1 H46B H 0.6860 -0.0044 0.1659 0.058 Uiso 0.520(4) 1 calc PR B 1 C47 C 0.6801(3) -0.05226(7) 0.2328(2) 0.0422(6) Uani 1 1 d D . . H47A H 0.7301 -0.0621 0.2950 0.051 Uiso 1 1 calc R B 1 H47B H 0.5896 -0.0461 0.2372 0.051 Uiso 1 1 calc R B 1 C48 C 0.6774(2) -0.07717(7) 0.15103(19) 0.0349(6) Uani 1 1 d . B . H48A H 0.6660 -0.1015 0.1707 0.042 Uiso 1 1 calc R . . H48B H 0.6043 -0.0713 0.0946 0.042 Uiso 1 1 calc R . . O2 O 1.220(2) -0.1583(3) 0.4405(12) 0.0612(16) Uani 0.520(4) 1 d PDU B 1 C49 C 1.3117(12) -0.1359(4) 0.5054(10) 0.080(3) Uani 0.520(4) 1 d PDU B 1 H49A H 1.2782 -0.1116 0.4957 0.096 Uiso 0.520(4) 1 calc PR B 1 H49B H 1.3974 -0.1366 0.4875 0.096 Uiso 0.520(4) 1 calc PR B 1 C50 C 1.3354(14) -0.1443(4) 0.6080(10) 0.082(2) Uani 0.520(4) 1 d PDU B 1 H50A H 1.3260 -0.1238 0.6476 0.099 Uiso 0.520(4) 1 calc PR B 1 H50B H 1.4225 -0.1555 0.6339 0.099 Uiso 0.520(4) 1 calc PR B 1 C51 C 1.2223(9) -0.1695(3) 0.5974(6) 0.0753(18) Uani 0.520(4) 1 d PDU B 1 H51A H 1.1441 -0.1570 0.6081 0.090 Uiso 0.520(4) 1 calc PR B 1 H51B H 1.2467 -0.1879 0.6469 0.090 Uiso 0.520(4) 1 calc PR B 1 C52 C 1.1870(10) -0.1861(3) 0.4985(6) 0.088(2) Uani 0.520(4) 1 d PDU B 1 H52A H 1.2407 -0.2072 0.4962 0.106 Uiso 0.520(4) 1 calc PR B 1 H52B H 1.0919 -0.1922 0.4783 0.106 Uiso 0.520(4) 1 calc PR B 1 C53 C 1.2744(11) -0.2317(2) 0.2506(14) 0.0749(18) Uani 0.520(4) 1 d PD B 1 H53A H 1.1966 -0.2400 0.2011 0.090 Uiso 0.520(4) 1 calc PR B 1 H53B H 1.2709 -0.2416 0.3136 0.090 Uiso 0.520(4) 1 calc PR B 1 C54 C 1.4027(7) -0.24215(18) 0.2247(6) 0.0735(16) Uani 0.520(4) 1 d PD B 1 H54A H 1.4288 -0.2662 0.2461 0.088 Uiso 0.520(4) 1 calc PR B 1 H54B H 1.3936 -0.2404 0.1545 0.088 Uiso 0.520(4) 1 calc PR B 1 C55 C 1.5000(11) -0.2165(3) 0.2778(8) 0.086(3) Uani 0.520(4) 1 d PDU B 1 H55A H 1.5693 -0.2115 0.2433 0.104 Uiso 0.520(4) 1 calc PR B 1 H55B H 1.5424 -0.2247 0.3436 0.104 Uiso 0.520(4) 1 calc PR B 1 C56 C 1.4146(8) -0.1851(4) 0.2800(14) 0.056(3) Uani 0.520(4) 1 d PD B 1 H56A H 1.4378 -0.1748 0.3453 0.067 Uiso 0.520(4) 1 calc PR B 1 H56B H 1.4315 -0.1674 0.2343 0.067 Uiso 0.520(4) 1 calc PR B 1 C46A C 0.7892(9) -0.0260(2) 0.2302(6) 0.049(2) Uani 0.48 1 d PD B 2 H46C H 0.7539 -0.0019 0.2242 0.058 Uiso 0.480(4) 1 calc PR B 2 H46D H 0.8618 -0.0277 0.2893 0.058 Uiso 0.480(4) 1 calc PR B 2 O2A O 1.237(2) -0.1574(4) 0.4387(13) 0.0612(16) Uani 0.48 1 d PDU B 2 C49A C 1.2639(14) -0.1289(4) 0.5067(11) 0.080(3) Uani 0.48 1 d PDU B 2 H49C H 1.1849 -0.1142 0.5026 0.096 Uiso 0.480(4) 1 calc PR B 2 H49D H 1.3384 -0.1143 0.4982 0.096 Uiso 0.480(4) 1 calc PR B 2 C50A C 1.2994(17) -0.1492(4) 0.5981(11) 0.082(2) Uani 0.48 1 d PDU B 2 H50C H 1.2585 -0.1378 0.6456 0.099 Uiso 0.480(4) 1 calc PR B 2 H50D H 1.3966 -0.1483 0.6239 0.099 Uiso 0.480(4) 1 calc PR B 2 C51A C 1.2565(10) -0.1867(3) 0.5877(6) 0.0753(18) Uani 0.48 1 d PDU B 2 H51C H 1.1682 -0.1901 0.6003 0.090 Uiso 0.480(4) 1 calc PR B 2 H51D H 1.3216 -0.2023 0.6299 0.090 Uiso 0.480(4) 1 calc PR B 2 C52A C 1.2537(12) -0.1917(3) 0.4817(6) 0.088(2) Uani 0.48 1 d PDU B 2 H52C H 1.3374 -0.2023 0.4749 0.106 Uiso 0.480(4) 1 calc PR B 2 H52D H 1.1793 -0.2070 0.4502 0.106 Uiso 0.480(4) 1 calc PR B 2 C53A C 1.2456(12) -0.2310(2) 0.2417(15) 0.0749(18) Uani 0.48 1 d PD B 2 H53C H 1.2326 -0.2380 0.1736 0.090 Uiso 0.480(4) 1 calc PR B 2 H53D H 1.1657 -0.2371 0.2637 0.090 Uiso 0.480(4) 1 calc PR B 2 C54A C 1.3698(7) -0.24767(19) 0.3054(7) 0.0735(16) Uani 0.48 1 d PD B 2 H54C H 1.3583 -0.2523 0.3708 0.088 Uiso 0.480(4) 1 calc PR B 2 H54D H 1.3914 -0.2698 0.2772 0.088 Uiso 0.480(4) 1 calc PR B 2 C55A C 1.4767(12) -0.2206(4) 0.3083(10) 0.086(3) Uani 0.48 1 d PDU B 2 H55C H 1.5229 -0.2155 0.3759 0.104 Uiso 0.480(4) 1 calc PR B 2 H55D H 1.5425 -0.2296 0.2751 0.104 Uiso 0.480(4) 1 calc PR B 2 C56A C 1.4148(9) -0.1876(5) 0.2594(16) 0.056(3) Uani 0.48 1 d PD B 2 H56C H 1.4474 -0.1667 0.2983 0.067 Uiso 0.480(4) 1 calc PR B 2 H56D H 1.4307 -0.1850 0.1945 0.067 Uiso 0.480(4) 1 calc PR B 2 H101 H 0.699(2) -0.1358(7) -0.2300(17) 0.023(6) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Na1 0.0347(5) 0.0346(6) 0.0327(5) 0.0018(4) 0.0020(4) 0.0040(4) Mg1 0.0218(4) 0.0186(4) 0.0221(4) -0.0005(3) 0.0055(3) -0.0014(3) Si1 0.0237(3) 0.0162(3) 0.0235(3) 0.0015(2) 0.0095(2) -0.0004(2) O1 0.0297(8) 0.0212(8) 0.0344(9) -0.0037(7) 0.0114(7) -0.0004(6) O3 0.0420(11) 0.0356(11) 0.0636(13) 0.0014(9) 0.0096(10) 0.0092(8) N1 0.0193(8) 0.0142(8) 0.0226(9) -0.0006(7) 0.0066(7) -0.0011(6) N2 0.0348(11) 0.0191(10) 0.0215(9) 0.0039(7) 0.0063(8) -0.0020(8) N3 0.0278(10) 0.0228(10) 0.0264(10) 0.0022(8) 0.0074(8) -0.0013(8) N4 0.0266(10) 0.0266(10) 0.0312(10) -0.0013(8) 0.0050(8) -0.0055(8) C1 0.0216(10) 0.0163(10) 0.0179(9) 0.0002(8) 0.0048(8) -0.0007(8) C2 0.0208(10) 0.0205(11) 0.0213(10) 0.0002(8) 0.0034(8) 0.0014(8) C3 0.0261(11) 0.0203(11) 0.0261(11) -0.0023(9) 0.0050(9) 0.0036(8) C4 0.0330(12) 0.0151(10) 0.0316(12) -0.0007(9) 0.0049(10) -0.0017(9) C5 0.0247(11) 0.0250(12) 0.0314(12) 0.0008(9) 0.0064(9) -0.0054(9) C6 0.0218(10) 0.0199(11) 0.0230(10) 0.0009(8) 0.0057(8) -0.0006(8) C7 0.0196(10) 0.0230(11) 0.0298(11) -0.0027(9) 0.0067(9) 0.0013(8) C8 0.0248(12) 0.0367(14) 0.0415(14) -0.0023(11) 0.0020(10) 0.0018(10) C9 0.0265(12) 0.0383(14) 0.0377(13) -0.0023(11) 0.0130(10) -0.0015(10) C10 0.0208(10) 0.0224(11) 0.0346(12) -0.0009(9) 0.0096(9) -0.0014(8) C11 0.0258(12) 0.0359(14) 0.0452(15) 0.0027(11) 0.0115(11) 0.0052(10) C12 0.0276(12) 0.0383(14) 0.0396(14) -0.0027(11) 0.0161(11) -0.0026(10) C13 0.0317(12) 0.0171(11) 0.0372(12) 0.0039(9) 0.0180(10) 0.0014(9) C14 0.0461(15) 0.0333(14) 0.0422(15) -0.0019(11) 0.0255(12) -0.0039(11) C15 0.063(2) 0.0421(17) 0.0595(19) -0.0068(14) 0.0442(17) -0.0096(14) C16 0.0472(17) 0.0356(15) 0.081(2) -0.0032(15) 0.0466(17) -0.0071(12) C17 0.0327(14) 0.0310(14) 0.0654(18) 0.0003(13) 0.0211(13) -0.0039(11) C18 0.0329(13) 0.0239(12) 0.0439(14) 0.0027(10) 0.0179(11) -0.0016(10) C19 0.0269(11) 0.0180(10) 0.0246(11) 0.0012(8) 0.0077(9) 0.0004(8) C20 0.0304(12) 0.0219(11) 0.0323(12) 0.0000(9) 0.0120(10) -0.0019(9) C21 0.0305(12) 0.0298(13) 0.0425(14) -0.0020(11) 0.0155(11) 0.0044(10) C22 0.0403(14) 0.0227(12) 0.0417(14) 0.0002(10) 0.0138(11) 0.0083(10) C23 0.0421(14) 0.0151(11) 0.0438(14) 0.0013(10) 0.0160(11) -0.0021(10) C24 0.0313(12) 0.0205(11) 0.0345(12) 0.0017(9) 0.0136(10) -0.0013(9) C25 0.0310(12) 0.0296(13) 0.0232(11) 0.0021(9) 0.0063(9) -0.0036(9) C26 0.0460(15) 0.0327(14) 0.0267(12) 0.0067(10) 0.0086(11) -0.0017(11) C27 0.0521(16) 0.0433(16) 0.0254(12) 0.0104(11) 0.0055(11) -0.0006(13) C28 0.0465(16) 0.0525(17) 0.0210(12) 0.0017(11) 0.0054(11) -0.0058(13) C29 0.0377(14) 0.0435(15) 0.0251(12) -0.0060(11) 0.0055(10) -0.0047(11) C30 0.0277(12) 0.0355(13) 0.0231(11) -0.0014(10) 0.0037(9) -0.0033(10) C31 0.076(2) 0.0316(15) 0.0282(13) 0.0110(11) 0.0104(13) 0.0143(14) C32 0.098(3) 0.0364(17) 0.0475(18) 0.0058(14) 0.0106(18) 0.0072(17) C33 0.076(2) 0.061(2) 0.0523(19) 0.0145(16) 0.0230(17) 0.0286(18) C34 0.0391(14) 0.0336(13) 0.0250(12) -0.0070(10) 0.0023(10) 0.0016(11) C35 0.076(2) 0.0504(19) 0.0390(16) -0.0099(14) 0.0121(15) 0.0220(16) C36 0.0578(19) 0.0456(18) 0.0481(17) 0.0141(14) -0.0057(14) -0.0106(14) C37 0.0372(13) 0.0337(14) 0.0324(13) -0.0005(10) 0.0158(11) -0.0001(11) C38 0.0631(18) 0.0408(16) 0.0347(14) 0.0082(12) 0.0251(13) -0.0020(13) C39 0.0601(18) 0.0279(14) 0.0395(14) 0.0115(11) 0.0181(13) 0.0006(12) C40 0.0321(12) 0.0222(11) 0.0274(11) 0.0026(9) 0.0054(9) -0.0003(9) C41 0.0290(12) 0.0218(12) 0.0404(14) 0.0023(10) 0.0063(10) -0.0020(9) C42 0.0281(13) 0.0342(14) 0.0504(16) 0.0045(12) 0.0012(11) -0.0026(10) C43 0.0410(15) 0.0360(15) 0.0381(14) 0.0011(12) -0.0080(12) -0.0100(12) C44 0.0393(14) 0.0317(14) 0.0323(13) -0.0025(10) 0.0040(11) -0.0058(11) C45 0.0472(15) 0.0186(12) 0.0393(14) -0.0027(10) 0.0095(12) -0.0007(10) C46 0.084(5) 0.024(3) 0.040(4) -0.001(3) 0.020(4) 0.009(3) C47 0.0460(16) 0.0437(16) 0.0404(15) -0.0057(12) 0.0168(12) 0.0120(12) C48 0.0301(13) 0.0363(14) 0.0403(14) -0.0036(11) 0.0127(11) 0.0020(10) O2 0.078(4) 0.0681(17) 0.0306(12) 0.0043(11) 0.0005(19) -0.0101(17) C49 0.087(7) 0.093(5) 0.054(2) -0.008(3) 0.006(5) -0.004(5) C50 0.073(7) 0.112(4) 0.043(3) -0.015(3) -0.021(4) 0.030(3) C51 0.079(4) 0.106(6) 0.045(2) 0.015(4) 0.025(3) 0.019(4) C52 0.107(5) 0.087(3) 0.062(3) 0.017(3) 0.005(3) -0.017(4) C53 0.062(5) 0.0344(19) 0.105(4) 0.006(2) -0.025(4) 0.006(2) C54 0.063(3) 0.054(3) 0.100(5) 0.006(3) 0.013(3) 0.030(3) C55 0.065(4) 0.075(4) 0.124(6) 0.032(4) 0.032(4) 0.027(3) C56 0.0449(18) 0.058(3) 0.067(7) 0.013(4) 0.020(2) 0.0136(16) C46A 0.084(5) 0.024(3) 0.040(4) -0.001(3) 0.020(4) 0.009(3) O2A 0.078(4) 0.0681(17) 0.0306(12) 0.0043(11) 0.0005(19) -0.0101(17) C49A 0.087(7) 0.093(5) 0.054(2) -0.008(3) 0.006(5) -0.004(5) C50A 0.073(7) 0.112(4) 0.043(3) -0.015(3) -0.021(4) 0.030(3) C51A 0.079(4) 0.106(6) 0.045(2) 0.015(4) 0.025(3) 0.019(4) C52A 0.107(5) 0.087(3) 0.062(3) 0.017(3) 0.005(3) -0.017(4) C53A 0.062(5) 0.0344(19) 0.105(4) 0.006(2) -0.025(4) 0.006(2) C54A 0.063(3) 0.054(3) 0.100(5) 0.006(3) 0.013(3) 0.030(3) C55A 0.065(4) 0.075(4) 0.124(6) 0.032(4) 0.032(4) 0.027(3) C56A 0.0449(18) 0.058(3) 0.067(7) 0.013(4) 0.020(2) 0.0136(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Na1 O3 2.265(2) . ? Na1 O2 2.294(16) . ? Na1 O2A 2.296(18) . ? Na1 N3 2.635(2) . ? Na1 C37 2.721(3) . ? Na1 C44 2.729(3) . ? Na1 N4 2.796(2) . ? Na1 C40 2.837(3) . ? Na1 C43 2.960(3) . ? Na1 C38 3.002(3) . ? Na1 C41 3.016(3) . ? Na1 C39 3.066(3) . ? Mg1 N1 2.0155(18) . ? Mg1 O1 2.0332(17) . ? Mg1 N3 2.0514(19) . ? Mg1 N4 2.060(2) . ? Mg1 C1 2.843(2) . ? Si1 N1 1.6928(18) . ? Si1 N2 1.750(2) . ? Si1 C19 1.882(2) . ? Si1 C13 1.886(2) . ? O1 C48 1.447(3) . ? O1 C45 1.454(3) . ? O3 C53 1.432(8) . ? O3 C53A 1.442(8) . ? O3 C56 1.444(8) . ? O3 C56A 1.454(8) . ? N1 C1 1.426(3) . ? N2 C25 1.425(3) . ? N2 H101 0.82(3) . ? N3 C40 1.375(3) . ? N3 C37 1.380(3) . ? N4 C41 1.367(3) . ? N4 C44 1.378(3) . ? C1 C2 1.416(3) . ? C1 C6 1.416(3) . ? C2 C3 1.394(3) . ? C2 C7 1.514(3) . ? C3 C4 1.376(3) . ? C3 H3A 0.9500 . ? C4 C5 1.377(3) . ? C4 H4A 0.9500 . ? C5 C6 1.393(3) . ? C5 H5A 0.9500 . ? C6 C10 1.518(3) . ? C7 C8 1.530(3) . ? C7 C9 1.531(3) . ? C7 H7A 1.0000 . ? 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 C12 1.528(3) . ? C10 C11 1.533(3) . ? C10 H10A 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C18 1.396(3) . ? C13 C14 1.399(3) . ? C14 C15 1.389(4) . ? C14 H14A 0.9500 . ? C15 C16 1.376(5) . ? C15 H15A 0.9500 . ? C16 C17 1.376(4) . ? C16 H16A 0.9500 . ? C17 C18 1.389(3) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C24 1.400(3) . ? C19 C20 1.401(3) . ? C20 C21 1.381(3) . ? C20 H20A 0.9500 . ? C21 C22 1.386(3) . ? C21 H21A 0.9500 . ? C22 C23 1.372(3) . ? C22 H22A 0.9500 . ? C23 C24 1.394(3) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C26 1.408(3) . ? C25 C30 1.412(3) . ? C26 C27 1.396(3) . ? C26 C31 1.518(4) . ? C27 C28 1.378(4) . ? C27 H27A 0.9500 . ? C28 C29 1.374(4) . ? C28 H28A 0.9500 . ? C29 C30 1.395(3) . ? C29 H29A 0.9500 . ? C30 C34 1.514(3) . ? C31 C32 1.519(4) . ? C31 C33 1.530(4) . ? C31 H31A 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C36 1.528(4) . ? C34 C35 1.531(4) . ? C34 H34A 1.0000 . ? 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 1.370(4) . ? C37 H37A 1.0000 . ? C38 C39 1.401(4) . ? C38 H38A 1.0000 . ? C39 C40 1.377(3) . ? C39 H39A 1.0000 . ? C40 H40A 1.0000 . ? C41 C42 1.376(3) . ? C41 H41A 1.0000 . ? C42 C43 1.401(4) . ? C42 H42A 0.9500 . ? C43 C44 1.372(4) . ? C43 H43A 1.0000 . ? C44 H44A 1.0000 . ? C45 C46A 1.513(8) . ? C45 C46 1.515(7) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.512(7) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.507(3) . ? C47 C46A 1.526(8) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? O2 C49 1.442(9) . ? O2 C52 1.446(9) . ? C49 C50 1.467(8) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.503(9) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.514(8) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.529(10) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.482(9) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.503(9) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C46A H46C 0.9900 . ? C46A H46D 0.9900 . ? O2A C49A 1.444(9) . ? O2A C52A 1.444(9) . ? C49A C50A 1.489(9) . ? C49A H49C 0.9900 . ? C49A H49D 0.9900 . ? C50A C51A 1.504(9) . ? C50A H50C 0.9900 . ? C50A H50D 0.9900 . ? C51A C52A 1.525(8) . ? C51A H51C 0.9900 . ? C51A H51D 0.9900 . ? C52A H52C 0.9900 . ? C52A H52D 0.9900 . ? C53A C54A 1.529(10) . ? C53A H53C 0.9900 . ? C53A H53D 0.9900 . ? C54A C55A 1.517(8) . ? C54A H54C 0.9900 . ? C54A H54D 0.9900 . ? C55A C56A 1.510(9) . ? C55A H55C 0.9900 . ? C55A H55D 0.9900 . ? C56A H56C 0.9900 . ? C56A H56D 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 O3 Na1 O2 88.6(5) . . ? O3 Na1 O2A 86.1(6) . . ? O2 Na1 O2A 4.7(11) . . ? O3 Na1 N3 120.45(8) . . ? O2 Na1 N3 128.7(6) . . ? O2A Na1 N3 133.4(6) . . ? O3 Na1 C37 136.64(9) . . ? O2 Na1 C37 99.8(6) . . ? O2A Na1 C37 104.4(6) . . ? N3 Na1 C37 29.80(6) . . ? O3 Na1 C44 131.97(9) . . ? O2 Na1 C44 106.7(3) . . ? O2A Na1 C44 105.6(3) . . ? N3 Na1 C44 85.01(7) . . ? C37 Na1 C44 86.28(8) . . ? O3 Na1 N4 117.47(8) . . ? O2 Na1 N4 135.4(3) . . ? O2A Na1 N4 133.7(3) . . ? N3 Na1 N4 70.49(6) . . ? C37 Na1 N4 85.51(7) . . ? C44 Na1 N4 28.86(6) . . ? O3 Na1 C40 93.88(8) . . ? O2 Na1 C40 123.6(4) . . ? O2A Na1 C40 127.7(5) . . ? N3 Na1 C40 28.80(6) . . ? C37 Na1 C40 46.38(7) . . ? C44 Na1 C40 112.30(8) . . ? N4 Na1 C40 91.96(6) . . ? O3 Na1 C43 109.97(8) . . ? O2 Na1 C43 92.3(3) . . ? O2A Na1 C43 89.4(3) . . ? N3 Na1 C43 112.12(7) . . ? C37 Na1 C43 112.06(8) . . ? C44 Na1 C43 27.52(7) . . ? N4 Na1 C43 46.30(6) . . ? C40 Na1 C43 137.74(8) . . ? O3 Na1 C38 114.91(8) . . ? O2 Na1 C38 83.8(5) . . ? O2A Na1 C38 88.5(6) . . ? N3 Na1 C38 46.75(7) . . ? C37 Na1 C38 27.14(7) . . ? C44 Na1 C38 111.88(8) . . ? N4 Na1 C38 112.23(7) . . ? C40 Na1 C38 44.75(7) . . ? C43 Na1 C38 134.79(9) . . ? O3 Na1 C41 92.14(8) . . ? O2 Na1 C41 132.8(4) . . ? O2A Na1 C41 128.9(4) . . ? N3 Na1 C41 90.48(7) . . ? C37 Na1 C41 111.07(8) . . ? C44 Na1 C41 44.20(7) . . ? N4 Na1 C41 26.86(6) . . ? C40 Na1 C41 103.39(7) . . ? C43 Na1 C41 43.72(7) . . ? C38 Na1 C41 136.38(8) . . ? O3 Na1 C39 92.20(8) . . ? O2 Na1 C39 97.0(4) . . ? O2A Na1 C39 101.1(4) . . ? N3 Na1 C39 45.98(7) . . ? C37 Na1 C39 44.73(8) . . ? C44 Na1 C39 128.85(8) . . ? N4 Na1 C39 115.90(7) . . ? C40 Na1 C39 26.61(7) . . ? C43 Na1 C39 156.16(8) . . ? C38 Na1 C39 26.68(7) . . ? C41 Na1 C39 130.00(7) . . ? N1 Mg1 O1 115.23(7) . . ? N1 Mg1 N3 114.99(8) . . ? O1 Mg1 N3 99.54(7) . . ? N1 Mg1 N4 123.27(8) . . ? O1 Mg1 N4 100.61(8) . . ? N3 Mg1 N4 99.46(8) . . ? N1 Mg1 C1 28.06(6) . . ? O1 Mg1 C1 129.46(7) . . ? N3 Mg1 C1 87.51(7) . . ? N4 Mg1 C1 127.69(7) . . ? N1 Mg1 Na1 131.46(6) . . ? O1 Mg1 Na1 112.64(5) . . ? N3 Mg1 Na1 47.84(6) . . ? N4 Mg1 Na1 52.35(6) . . ? C1 Mg1 Na1 108.84(5) . . ? N1 Si1 N2 107.21(9) . . ? N1 Si1 C19 107.86(9) . . ? N2 Si1 C19 111.44(10) . . ? N1 Si1 C13 114.34(10) . . ? N2 Si1 C13 110.58(10) . . ? C19 Si1 C13 105.45(10) . . ? C48 O1 C45 106.64(17) . . ? C48 O1 Mg1 126.00(14) . . ? C45 O1 Mg1 127.35(14) . . ? C53 O3 C56 105.0(8) . . ? C53A O3 C56 116.6(8) . . ? C53 O3 C56A 100.5(8) . . ? C53A O3 C56A 111.4(9) . . ? C53 O3 Na1 137.1(5) . . ? C53A O3 Na1 127.1(6) . . ? C56 O3 Na1 114.3(7) . . ? C56A O3 Na1 121.4(8) . . ? C1 N1 Si1 121.09(14) . . ? C1 N1 Mg1 110.25(13) . . ? Si1 N1 Mg1 128.65(10) . . ? C25 N2 Si1 135.60(16) . . ? C25 N2 H101 109.0(17) . . ? Si1 N2 H101 109.0(17) . . ? C40 N3 C37 105.37(19) . . ? C40 N3 Mg1 129.15(15) . . ? C37 N3 Mg1 124.70(16) . . ? C40 N3 Na1 83.76(13) . . ? C37 N3 Na1 78.54(14) . . ? Mg1 N3 Na1 96.92(7) . . ? C41 N4 C44 105.0(2) . . ? C41 N4 Mg1 128.83(16) . . ? C44 N4 Mg1 123.02(16) . . ? C41 N4 Na1 85.56(14) . . ? C44 N4 Na1 72.87(13) . . ? Mg1 N4 Na1 91.98(7) . . ? C2 C1 C6 118.52(19) . . ? C2 C1 N1 121.85(18) . . ? C6 C1 N1 119.55(18) . . ? C2 C1 Mg1 115.30(13) . . ? C6 C1 Mg1 107.48(13) . . ? C3 C2 C1 119.45(19) . . ? C3 C2 C7 118.51(19) . . ? C1 C2 C7 122.02(19) . . ? C4 C3 C2 121.6(2) . . ? C4 C3 H3A 119.2 . . ? C2 C3 H3A 119.2 . . ? C3 C4 C5 119.2(2) . . ? C3 C4 H4A 120.4 . . ? C5 C4 H4A 120.4 . . ? C4 C5 C6 121.6(2) . . ? C4 C5 H5A 119.2 . . ? C6 C5 H5A 119.2 . . ? C5 C6 C1 119.46(19) . . ? C5 C6 C10 118.55(19) . . ? C1 C6 C10 121.96(19) . . ? C2 C7 C8 111.27(18) . . ? C2 C7 C9 112.10(18) . . ? C8 C7 C9 110.26(19) . . ? C2 C7 H7A 107.7 . . ? C8 C7 H7A 107.7 . . ? C9 C7 H7A 107.7 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 C12 112.15(19) . . ? C6 C10 C11 112.19(18) . . ? C12 C10 C11 110.09(19) . . ? C6 C10 H10A 107.4 . . ? C12 C10 H10A 107.4 . . ? C11 C10 H10A 107.4 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C18 C13 C14 117.2(2) . . ? C18 C13 Si1 117.48(17) . . ? C14 C13 Si1 125.3(2) . . ? C15 C14 C13 120.7(3) . . ? C15 C14 H14A 119.6 . . ? C13 C14 H14A 119.6 . . ? C16 C15 C14 120.8(3) . . ? C16 C15 H15A 119.6 . . ? C14 C15 H15A 119.6 . . ? C15 C16 C17 119.6(2) . . ? C15 C16 H16A 120.2 . . ? C17 C16 H16A 120.2 . . ? C16 C17 C18 119.9(3) . . ? C16 C17 H17A 120.1 . . ? C18 C17 H17A 120.1 . . ? C17 C18 C13 121.8(2) . . ? C17 C18 H18A 119.1 . . ? C13 C18 H18A 119.1 . . ? C24 C19 C20 116.5(2) . . ? C24 C19 Si1 123.96(16) . . ? C20 C19 Si1 119.37(16) . . ? C21 C20 C19 122.1(2) . . ? C21 C20 H20A 118.9 . . ? C19 C20 H20A 118.9 . . ? C20 C21 C22 119.7(2) . . ? C20 C21 H21A 120.2 . . ? C22 C21 H21A 120.2 . . ? C23 C22 C21 120.2(2) . . ? C23 C22 H22A 119.9 . . ? C21 C22 H22A 119.9 . . ? C22 C23 C24 119.8(2) . . ? C22 C23 H23A 120.1 . . ? C24 C23 H23A 120.1 . . ? C23 C24 C19 121.7(2) . . ? C23 C24 H24A 119.1 . . ? C19 C24 H24A 119.1 . . ? C26 C25 C30 119.5(2) . . ? C26 C25 N2 121.0(2) . . ? C30 C25 N2 119.5(2) . . ? C27 C26 C25 119.0(2) . . ? C27 C26 C31 118.4(2) . . ? C25 C26 C31 122.6(2) . . ? C28 C27 C26 121.5(3) . . ? C28 C27 H27A 119.2 . . ? C26 C27 H27A 119.2 . . ? C29 C28 C27 119.3(2) . . ? C29 C28 H28A 120.3 . . ? C27 C28 H28A 120.3 . . ? C28 C29 C30 121.6(2) . . ? C28 C29 H29A 119.2 . . ? C30 C29 H29A 119.2 . . ? C29 C30 C25 118.9(2) . . ? C29 C30 C34 119.2(2) . . ? C25 C30 C34 121.9(2) . . ? C26 C31 C32 111.9(3) . . ? C26 C31 C33 111.8(3) . . ? C32 C31 C33 110.4(3) . . ? C26 C31 H31A 107.5 . . ? C32 C31 H31A 107.5 . . ? C33 C31 H31A 107.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C30 C34 C36 110.9(2) . . ? C30 C34 C35 113.5(2) . . ? C36 C34 C35 110.4(2) . . ? C30 C34 H34A 107.2 . . ? C36 C34 H34A 107.2 . . ? C35 C34 H34A 107.2 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 N3 110.6(2) . . ? C38 C37 Na1 87.91(17) . . ? N3 C37 Na1 71.65(13) . . ? C38 C37 H37A 123.2 . . ? N3 C37 H37A 123.2 . . ? Na1 C37 H37A 123.2 . . ? C37 C38 C39 106.8(2) . . ? C37 C38 Na1 64.95(15) . . ? C39 C38 Na1 79.23(16) . . ? C37 C38 H38A 126.4 . . ? C39 C38 H38A 126.4 . . ? Na1 C38 H38A 126.4 . . ? C40 C39 C38 106.6(2) . . ? C40 C39 Na1 67.36(14) . . ? C38 C39 Na1 74.09(16) . . ? C40 C39 H39A 126.6 . . ? C38 C39 H39A 126.6 . . ? Na1 C39 H39A 126.6 . . ? N3 C40 C39 110.6(2) . . ? N3 C40 Na1 67.44(12) . . ? C39 C40 Na1 86.03(16) . . ? N3 C40 H40A 124.0 . . ? C39 C40 H40A 124.0 . . ? Na1 C40 H40A 124.0 . . ? N4 C41 C42 111.1(2) . . ? N4 C41 Na1 67.57(13) . . ? C42 C41 Na1 82.07(16) . . ? N4 C41 H41A 124.2 . . ? C42 C41 H41A 124.2 . . ? Na1 C41 H41A 124.2 . . ? C41 C42 C43 106.5(2) . . ? C41 C42 H42A 126.7 . . ? C43 C42 H42A 126.7 . . ? C44 C43 C42 106.3(2) . . ? C44 C43 Na1 66.81(15) . . ? C42 C43 Na1 83.89(16) . . ? C44 C43 H43A 126.0 . . ? C42 C43 H43A 126.0 . . ? Na1 C43 H43A 126.0 . . ? C43 C44 N4 111.1(2) . . ? C43 C44 Na1 85.67(17) . . ? N4 C44 Na1 78.26(14) . . ? C43 C44 H44A 122.5 . . ? N4 C44 H44A 122.5 . . ? Na1 C44 H44A 122.5 . . ? O1 C45 C46A 103.7(4) . . ? O1 C45 C46 106.3(3) . . ? O1 C45 H45A 110.5 . . ? C46A C45 H45A 127.9 . . ? C46 C45 H45A 110.5 . . ? O1 C45 H45B 110.5 . . ? C46A C45 H45B 94.1 . . ? C46 C45 H45B 110.5 . . ? H45A C45 H45B 108.7 . . ? C47 C46 C45 105.7(5) . . ? C47 C46 H46A 110.6 . . ? C45 C46 H46A 110.6 . . ? C47 C46 H46B 110.6 . . ? C45 C46 H46B 110.6 . . ? H46A C46 H46B 108.7 . . ? C48 C47 C46 101.5(4) . . ? C48 C47 C46A 105.7(4) . . ? C48 C47 H47A 111.5 . . ? C46 C47 H47A 111.5 . . ? C46A C47 H47A 92.5 . . ? C48 C47 H47B 111.5 . . ? C46 C47 H47B 111.5 . . ? C46A C47 H47B 124.9 . . ? H47A C47 H47B 109.3 . . ? O1 C48 C47 104.6(2) . . ? O1 C48 H48A 110.8 . . ? C47 C48 H48A 110.8 . . ? O1 C48 H48B 110.8 . . ? C47 C48 H48B 110.8 . . ? H48A C48 H48B 108.9 . . ? C49 O2 C52 106.4(13) . . ? C49 O2 Na1 127.3(9) . . ? C52 O2 Na1 126.3(10) . . ? O2 C49 C50 115.9(13) . . ? O2 C49 H49A 108.3 . . ? C50 C49 H49A 108.3 . . ? O2 C49 H49B 108.3 . . ? C50 C49 H49B 108.3 . . ? H49A C49 H49B 107.4 . . ? C49 C50 C51 96.1(9) . . ? C49 C50 H50A 112.5 . . ? C51 C50 H50A 112.5 . . ? C49 C50 H50B 112.5 . . ? C51 C50 H50B 112.5 . . ? H50A C50 H50B 110.1 . . ? C50 C51 C52 111.6(9) . . ? C50 C51 H51A 109.3 . . ? C52 C51 H51A 109.3 . . ? C50 C51 H51B 109.3 . . ? C52 C51 H51B 109.3 . . ? H51A C51 H51B 108.0 . . ? O2 C52 C51 101.0(10) . . ? O2 C52 H52A 111.6 . . ? C51 C52 H52A 111.6 . . ? O2 C52 H52B 111.6 . . ? C51 C52 H52B 111.6 . . ? H52A C52 H52B 109.4 . . ? O3 C53 C54 105.6(7) . . ? O3 C53 H53A 110.6 . . ? C54 C53 H53A 110.6 . . ? O3 C53 H53B 110.6 . . ? C54 C53 H53B 110.6 . . ? H53A C53 H53B 108.7 . . ? C55 C54 C53 103.3(8) . . ? C55 C54 H54A 111.1 . . ? C53 C54 H54A 111.1 . . ? C55 C54 H54B 111.1 . . ? C53 C54 H54B 111.1 . . ? H54A C54 H54B 109.1 . . ? C54 C55 C56 102.1(10) . . ? C54 C55 H55A 111.4 . . ? C56 C55 H55A 111.4 . . ? C54 C55 H55B 111.4 . . ? C56 C55 H55B 111.4 . . ? H55A C55 H55B 109.2 . . ? O3 C56 C55 111.0(11) . . ? O3 C56 H56A 109.4 . . ? C55 C56 H56A 109.4 . . ? O3 C56 H56B 109.4 . . ? C55 C56 H56B 109.4 . . ? H56A C56 H56B 108.0 . . ? C45 C46A C47 105.0(5) . . ? C45 C46A H46C 110.7 . . ? C47 C46A H46C 110.7 . . ? C45 C46A H46D 110.7 . . ? C47 C46A H46D 110.7 . . ? H46C C46A H46D 108.8 . . ? C49A O2A C52A 114.6(14) . . ? C49A O2A Na1 124.5(10) . . ? C52A O2A Na1 119.9(10) . . ? O2A C49A C50A 99.5(13) . . ? O2A C49A H49C 111.9 . . ? C50A C49A H49C 111.9 . . ? O2A C49A H49D 111.9 . . ? C50A C49A H49D 111.9 . . ? H49C C49A H49D 109.6 . . ? C49A C50A C51A 114.1(11) . . ? C49A C50A H50C 108.7 . . ? C51A C50A H50C 108.7 . . ? C49A C50A H50D 108.7 . . ? C51A C50A H50D 108.7 . . ? H50C C50A H50D 107.6 . . ? C50A C51A C52A 98.6(9) . . ? C50A C51A H51C 112.1 . . ? C52A C51A H51C 112.1 . . ? C50A C51A H51D 112.1 . . ? C52A C51A H51D 112.1 . . ? H51C C51A H51D 109.7 . . ? O2A C52A C51A 106.4(11) . . ? O2A C52A H52C 110.4 . . ? C51A C52A H52C 110.4 . . ? O2A C52A H52D 110.4 . . ? C51A C52A H52D 110.4 . . ? H52C C52A H52D 108.6 . . ? O3 C53A C54A 101.7(8) . . ? O3 C53A H53C 111.4 . . ? C54A C53A H53C 111.4 . . ? O3 C53A H53D 111.4 . . ? C54A C53A H53D 111.4 . . ? H53C C53A H53D 109.3 . . ? C55A C54A C53A 103.7(9) . . ? C55A C54A H54C 111.0 . . ? C53A C54A H54C 111.0 . . ? C55A C54A H54D 111.0 . . ? C53A C54A H54D 111.0 . . ? H54C C54A H54D 109.0 . . ? C56A C55A C54A 109.5(10) . . ? C56A C55A H55C 109.8 . . ? C54A C55A H55C 109.8 . . ? C56A C55A H55D 109.8 . . ? C54A C55A H55D 109.8 . . ? H55C C55A H55D 108.2 . . ? O3 C56A C55A 100.4(10) . . ? O3 C56A H56C 111.7 . . ? C55A C56A H56C 111.7 . . ? O3 C56A H56D 111.7 . . ? C55A C56A H56D 111.7 . . ? H56C C56A H56D 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 O3 Na1 Mg1 N1 10.73(11) . . . . ? O2 Na1 Mg1 N1 -163.1(7) . . . . ? O2A Na1 Mg1 N1 -171.0(9) . . . . ? N3 Na1 Mg1 N1 -87.73(10) . . . . ? C37 Na1 Mg1 N1 -117.20(10) . . . . ? C44 Na1 Mg1 N1 132.76(10) . . . . ? N4 Na1 Mg1 N1 104.05(10) . . . . ? C40 Na1 Mg1 N1 -61.20(9) . . . . ? C43 Na1 Mg1 N1 118.43(9) . . . . ? C38 Na1 Mg1 N1 -102.77(9) . . . . ? C41 Na1 Mg1 N1 78.91(9) . . . . ? C39 Na1 Mg1 N1 -75.70(9) . . . . ? O3 Na1 Mg1 O1 -179.33(8) . . . . ? O2 Na1 Mg1 O1 6.8(7) . . . . ? O2A Na1 Mg1 O1 -1.0(9) . . . . ? N3 Na1 Mg1 O1 82.22(9) . . . . ? C37 Na1 Mg1 O1 52.74(8) . . . . ? C44 Na1 Mg1 O1 -57.29(9) . . . . ? N4 Na1 Mg1 O1 -86.00(9) . . . . ? C40 Na1 Mg1 O1 108.75(8) . . . . ? C43 Na1 Mg1 O1 -71.62(8) . . . . ? C38 Na1 Mg1 O1 67.17(8) . . . . ? C41 Na1 Mg1 O1 -111.15(8) . . . . ? C39 Na1 Mg1 O1 94.25(8) . . . . ? O3 Na1 Mg1 N3 98.46(10) . . . . ? O2 Na1 Mg1 N3 -75.4(7) . . . . ? O2A Na1 Mg1 N3 -83.3(9) . . . . ? C37 Na1 Mg1 N3 -29.48(9) . . . . ? C44 Na1 Mg1 N3 -139.51(10) . . . . ? N4 Na1 Mg1 N3 -168.22(11) . . . . ? C40 Na1 Mg1 N3 26.53(9) . . . . ? C43 Na1 Mg1 N3 -153.84(10) . . . . ? C38 Na1 Mg1 N3 -15.04(9) . . . . ? C41 Na1 Mg1 N3 166.64(10) . . . . ? C39 Na1 Mg1 N3 12.03(9) . . . . ? O3 Na1 Mg1 N4 -93.33(10) . . . . ? O2 Na1 Mg1 N4 92.8(7) . . . . ? O2A Na1 Mg1 N4 85.0(9) . . . . ? N3 Na1 Mg1 N4 168.22(11) . . . . ? C37 Na1 Mg1 N4 138.74(10) . . . . ? C44 Na1 Mg1 N4 28.71(10) . . . . ? C40 Na1 Mg1 N4 -165.25(10) . . . . ? C43 Na1 Mg1 N4 14.38(9) . . . . ? C38 Na1 Mg1 N4 153.17(9) . . . . ? C41 Na1 Mg1 N4 -25.15(9) . . . . ? C39 Na1 Mg1 N4 -179.75(9) . . . . ? O3 Na1 Mg1 C1 30.22(9) . . . . ? O2 Na1 Mg1 C1 -143.6(7) . . . . ? O2A Na1 Mg1 C1 -151.5(9) . . . . ? N3 Na1 Mg1 C1 -68.23(8) . . . . ? C37 Na1 Mg1 C1 -97.71(8) . . . . ? C44 Na1 Mg1 C1 152.26(8) . . . . ? N4 Na1 Mg1 C1 123.55(9) . . . . ? C40 Na1 Mg1 C1 -41.71(7) . . . . ? C43 Na1 Mg1 C1 137.93(8) . . . . ? C38 Na1 Mg1 C1 -83.28(7) . . . . ? C41 Na1 Mg1 C1 98.40(7) . . . . ? C39 Na1 Mg1 C1 -56.20(7) . . . . ? N1 Mg1 O1 C48 79.99(18) . . . . ? N3 Mg1 O1 C48 -43.56(18) . . . . ? N4 Mg1 O1 C48 -145.17(18) . . . . ? C1 Mg1 O1 C48 51.1(2) . . . . ? Na1 Mg1 O1 C48 -91.70(17) . . . . ? N1 Mg1 O1 C45 -98.43(19) . . . . ? N3 Mg1 O1 C45 138.02(18) . . . . ? N4 Mg1 O1 C45 36.42(19) . . . . ? C1 Mg1 O1 C45 -127.31(17) . . . . ? Na1 Mg1 O1 C45 89.89(18) . . . . ? O2 Na1 O3 C53 84.8(12) . . . . ? O2A Na1 O3 C53 88.8(12) . . . . ? N3 Na1 O3 C53 -50.5(11) . . . . ? C37 Na1 O3 C53 -18.0(11) . . . . ? C44 Na1 O3 C53 -163.7(11) . . . . ? N4 Na1 O3 C53 -133.0(11) . . . . ? C40 Na1 O3 C53 -38.8(11) . . . . ? C43 Na1 O3 C53 176.8(11) . . . . ? C38 Na1 O3 C53 2.4(11) . . . . ? C41 Na1 O3 C53 -142.3(11) . . . . ? C39 Na1 O3 C53 -12.2(11) . . . . ? O2 Na1 O3 C53A 93.3(11) . . . . ? O2A Na1 O3 C53A 97.3(11) . . . . ? N3 Na1 O3 C53A -42.1(10) . . . . ? C37 Na1 O3 C53A -9.6(10) . . . . ? C44 Na1 O3 C53A -155.3(10) . . . . ? N4 Na1 O3 C53A -124.6(10) . . . . ? C40 Na1 O3 C53A -30.3(10) . . . . ? C43 Na1 O3 C53A -174.8(10) . . . . ? C38 Na1 O3 C53A 10.8(10) . . . . ? C41 Na1 O3 C53A -133.9(10) . . . . ? C39 Na1 O3 C53A -3.7(10) . . . . ? O2 Na1 O3 C56 -69.9(9) . . . . ? O2A Na1 O3 C56 -65.9(10) . . . . ? N3 Na1 O3 C56 154.7(9) . . . . ? C37 Na1 O3 C56 -172.8(9) . . . . ? C44 Na1 O3 C56 41.5(9) . . . . ? N4 Na1 O3 C56 72.2(9) . . . . ? C40 Na1 O3 C56 166.5(9) . . . . ? C43 Na1 O3 C56 22.0(9) . . . . ? C38 Na1 O3 C56 -152.4(9) . . . . ? C41 Na1 O3 C56 62.9(9) . . . . ? C39 Na1 O3 C56 -166.9(9) . . . . ? O2 Na1 O3 C56A -81.4(11) . . . . ? O2A Na1 O3 C56A -77.4(11) . . . . ? N3 Na1 O3 C56A 143.2(10) . . . . ? C37 Na1 O3 C56A 175.7(10) . . . . ? C44 Na1 O3 C56A 30.1(10) . . . . ? N4 Na1 O3 C56A 60.8(10) . . . . ? C40 Na1 O3 C56A 155.0(10) . . . . ? C43 Na1 O3 C56A 10.5(10) . . . . ? C38 Na1 O3 C56A -163.9(10) . . . . ? C41 Na1 O3 C56A 51.4(10) . . . . ? C39 Na1 O3 C56A -178.4(10) . . . . ? N2 Si1 N1 C1 26.34(17) . . . . ? C19 Si1 N1 C1 146.46(15) . . . . ? C13 Si1 N1 C1 -96.61(17) . . . . ? N2 Si1 N1 Mg1 -154.85(11) . . . . ? C19 Si1 N1 Mg1 -34.73(15) . . . . ? C13 Si1 N1 Mg1 82.19(14) . . . . ? O1 Mg1 N1 C1 -127.57(13) . . . . ? N3 Mg1 N1 C1 -12.63(15) . . . . ? N4 Mg1 N1 C1 108.89(14) . . . . ? Na1 Mg1 N1 C1 42.17(15) . . . . ? O1 Mg1 N1 Si1 53.52(14) . . . . ? N3 Mg1 N1 Si1 168.46(11) . . . . ? N4 Mg1 N1 Si1 -70.02(15) . . . . ? C1 Mg1 N1 Si1 -178.9(2) . . . . ? Na1 Mg1 N1 Si1 -136.74(9) . . . . ? N1 Si1 N2 C25 -152.7(2) . . . . ? C19 Si1 N2 C25 89.5(2) . . . . ? C13 Si1 N2 C25 -27.4(3) . . . . ? N1 Mg1 N3 C40 36.7(2) . . . . ? O1 Mg1 N3 C40 160.44(19) . . . . ? N4 Mg1 N3 C40 -97.0(2) . . . . ? C1 Mg1 N3 C40 30.8(2) . . . . ? Na1 Mg1 N3 C40 -87.6(2) . . . . ? N1 Mg1 N3 C37 -154.88(18) . . . . ? O1 Mg1 N3 C37 -31.2(2) . . . . ? N4 Mg1 N3 C37 71.4(2) . . . . ? C1 Mg1 N3 C37 -160.78(19) . . . . ? Na1 Mg1 N3 C37 80.83(19) . . . . ? N1 Mg1 N3 Na1 124.29(7) . . . . ? O1 Mg1 N3 Na1 -111.99(7) . . . . ? N4 Mg1 N3 Na1 -9.43(8) . . . . ? C1 Mg1 N3 Na1 118.38(7) . . . . ? O3 Na1 N3 C40 24.99(15) . . . . ? O2 Na1 N3 C40 -90.8(5) . . . . ? O2A Na1 N3 C40 -91.5(5) . . . . ? C37 Na1 N3 C40 -107.11(18) . . . . ? C44 Na1 N3 C40 161.66(14) . . . . ? N4 Na1 N3 C40 136.05(13) . . . . ? C43 Na1 N3 C40 156.79(13) . . . . ? C38 Na1 N3 C40 -71.78(14) . . . . ? C41 Na1 N3 C40 117.75(13) . . . . ? C39 Na1 N3 C40 -34.61(13) . . . . ? O3 Na1 N3 C37 132.10(14) . . . . ? O2 Na1 N3 C37 16.3(5) . . . . ? O2A Na1 N3 C37 15.6(5) . . . . ? C44 Na1 N3 C37 -91.22(14) . . . . ? N4 Na1 N3 C37 -116.83(14) . . . . ? C40 Na1 N3 C37 107.11(18) . . . . ? C43 Na1 N3 C37 -96.10(15) . . . . ? C38 Na1 N3 C37 35.34(14) . . . . ? C41 Na1 N3 C37 -135.14(14) . . . . ? C39 Na1 N3 C37 72.50(14) . . . . ? O3 Na1 N3 Mg1 -103.80(9) . . . . ? O2 Na1 N3 Mg1 140.4(5) . . . . ? O2A Na1 N3 Mg1 139.7(5) . . . . ? C37 Na1 N3 Mg1 124.09(16) . . . . ? C44 Na1 N3 Mg1 32.87(8) . . . . ? N4 Na1 N3 Mg1 7.26(7) . . . . ? C40 Na1 N3 Mg1 -128.79(15) . . . . ? C43 Na1 N3 Mg1 28.00(10) . . . . ? C38 Na1 N3 Mg1 159.43(12) . . . . ? C41 Na1 N3 Mg1 -11.04(8) . . . . ? C39 Na1 N3 Mg1 -163.40(12) . . . . ? N1 Mg1 N4 C41 -33.7(2) . . . . ? O1 Mg1 N4 C41 -163.6(2) . . . . ? N3 Mg1 N4 C41 94.7(2) . . . . ? C1 Mg1 N4 C41 0.5(2) . . . . ? Na1 Mg1 N4 C41 85.9(2) . . . . ? N1 Mg1 N4 C44 169.60(17) . . . . ? O1 Mg1 N4 C44 39.7(2) . . . . ? N3 Mg1 N4 C44 -62.0(2) . . . . ? C1 Mg1 N4 C44 -156.17(17) . . . . ? Na1 Mg1 N4 C44 -70.80(18) . . . . ? N1 Mg1 N4 Na1 -119.60(8) . . . . ? O1 Mg1 N4 Na1 110.49(7) . . . . ? N3 Mg1 N4 Na1 8.83(8) . . . . ? C1 Mg1 N4 Na1 -85.37(9) . . . . ? O3 Na1 N4 C41 -21.03(16) . . . . ? O2 Na1 N4 C41 98.2(8) . . . . ? O2A Na1 N4 C41 91.9(9) . . . . ? N3 Na1 N4 C41 -135.98(14) . . . . ? C37 Na1 N4 C41 -162.40(14) . . . . ? C44 Na1 N4 C41 107.15(19) . . . . ? C40 Na1 N4 C41 -116.44(14) . . . . ? C43 Na1 N4 C41 71.00(15) . . . . ? C38 Na1 N4 C41 -157.53(14) . . . . ? C39 Na1 N4 C41 -128.53(14) . . . . ? O3 Na1 N4 C44 -128.19(15) . . . . ? O2 Na1 N4 C44 -9.0(9) . . . . ? O2A Na1 N4 C44 -15.2(9) . . . . ? N3 Na1 N4 C44 116.87(15) . . . . ? C37 Na1 N4 C44 90.45(15) . . . . ? C40 Na1 N4 C44 136.41(14) . . . . ? C43 Na1 N4 C44 -36.15(15) . . . . ? C38 Na1 N4 C44 95.32(15) . . . . ? C41 Na1 N4 C44 -107.15(19) . . . . ? C39 Na1 N4 C44 124.32(15) . . . . ? O3 Na1 N4 Mg1 107.77(9) . . . . ? O2 Na1 N4 Mg1 -133.0(8) . . . . ? O2A Na1 N4 Mg1 -139.3(9) . . . . ? N3 Na1 N4 Mg1 -7.18(6) . . . . ? C37 Na1 N4 Mg1 -33.60(8) . . . . ? C44 Na1 N4 Mg1 -124.05(16) . . . . ? C40 Na1 N4 Mg1 12.36(8) . . . . ? C43 Na1 N4 Mg1 -160.20(12) . . . . ? C38 Na1 N4 Mg1 -28.73(10) . . . . ? C41 Na1 N4 Mg1 128.80(16) . . . . ? C39 Na1 N4 Mg1 0.27(10) . . . . ? Si1 N1 C1 C2 85.6(2) . . . . ? Mg1 N1 C1 C2 -93.37(19) . . . . ? Si1 N1 C1 C6 -97.7(2) . . . . ? Mg1 N1 C1 C6 83.26(19) . . . . ? Si1 N1 C1 Mg1 179.0(2) . . . . ? N1 Mg1 C1 C2 110.3(2) . . . . ? O1 Mg1 C1 C2 178.54(13) . . . . ? N3 Mg1 C1 C2 -81.14(15) . . . . ? N4 Mg1 C1 C2 18.90(18) . . . . ? Na1 Mg1 C1 C2 -37.59(15) . . . . ? N1 Mg1 C1 C6 -115.1(2) . . . . ? O1 Mg1 C1 C6 -46.84(17) . . . . ? N3 Mg1 C1 C6 53.48(14) . . . . ? N4 Mg1 C1 C6 153.53(14) . . . . ? Na1 Mg1 C1 C6 97.04(13) . . . . ? O1 Mg1 C1 N1 68.24(15) . . . . ? N3 Mg1 C1 N1 168.56(14) . . . . ? N4 Mg1 C1 N1 -91.39(15) . . . . ? Na1 Mg1 C1 N1 -147.88(12) . . . . ? C6 C1 C2 C3 4.4(3) . . . . ? N1 C1 C2 C3 -178.90(19) . . . . ? Mg1 C1 C2 C3 133.85(17) . . . . ? C6 C1 C2 C7 -174.22(19) . . . . ? N1 C1 C2 C7 2.4(3) . . . . ? Mg1 C1 C2 C7 -44.8(2) . . . . ? C1 C2 C3 C4 -1.4(3) . . . . ? C7 C2 C3 C4 177.3(2) . . . . ? C2 C3 C4 C5 -1.7(3) . . . . ? C3 C4 C5 C6 1.7(3) . . . . ? C4 C5 C6 C1 1.4(3) . . . . ? C4 C5 C6 C10 -176.8(2) . . . . ? C2 C1 C6 C5 -4.5(3) . . . . ? N1 C1 C6 C5 178.78(19) . . . . ? Mg1 C1 C6 C5 -137.39(17) . . . . ? C2 C1 C6 C10 173.71(19) . . . . ? N1 C1 C6 C10 -3.0(3) . . . . ? Mg1 C1 C6 C10 40.8(2) . . . . ? C3 C2 C7 C8 -56.6(3) . . . . ? C1 C2 C7 C8 122.1(2) . . . . ? C3 C2 C7 C9 67.4(3) . . . . ? C1 C2 C7 C9 -113.9(2) . . . . ? C5 C6 C10 C12 53.5(3) . . . . ? C1 C6 C10 C12 -124.7(2) . . . . ? C5 C6 C10 C11 -71.1(3) . . . . ? C1 C6 C10 C11 110.8(2) . . . . ? N1 Si1 C13 C18 -45.4(2) . . . . ? N2 Si1 C13 C18 -166.52(17) . . . . ? C19 Si1 C13 C18 72.90(19) . . . . ? N1 Si1 C13 C14 132.5(2) . . . . ? N2 Si1 C13 C14 11.4(2) . . . . ? C19 Si1 C13 C14 -109.2(2) . . . . ? C18 C13 C14 C15 1.2(4) . . . . ? Si1 C13 C14 C15 -176.7(2) . . . . ? C13 C14 C15 C16 0.4(4) . . . . ? C14 C15 C16 C17 -1.4(4) . . . . ? C15 C16 C17 C18 0.8(4) . . . . ? C16 C17 C18 C13 0.9(4) . . . . ? C14 C13 C18 C17 -1.8(4) . . . . ? Si1 C13 C18 C17 176.26(19) . . . . ? N1 Si1 C19 C24 118.58(19) . . . . ? N2 Si1 C19 C24 -124.0(2) . . . . ? C13 Si1 C19 C24 -4.0(2) . . . . ? N1 Si1 C19 C20 -66.60(19) . . . . ? N2 Si1 C19 C20 50.8(2) . . . . ? C13 Si1 C19 C20 170.83(18) . . . . ? C24 C19 C20 C21 1.6(3) . . . . ? Si1 C19 C20 C21 -173.59(19) . . . . ? C19 C20 C21 C22 -0.5(4) . . . . ? C20 C21 C22 C23 -1.0(4) . . . . ? C21 C22 C23 C24 1.3(4) . . . . ? C22 C23 C24 C19 -0.1(4) . . . . ? C20 C19 C24 C23 -1.3(3) . . . . ? Si1 C19 C24 C23 173.67(19) . . . . ? Si1 N2 C25 C26 -69.0(3) . . . . ? Si1 N2 C25 C30 113.1(2) . . . . ? C30 C25 C26 C27 -4.1(4) . . . . ? N2 C25 C26 C27 178.1(2) . . . . ? C30 C25 C26 C31 173.7(2) . . . . ? N2 C25 C26 C31 -4.2(4) . . . . ? C25 C26 C27 C28 3.1(4) . . . . ? C31 C26 C27 C28 -174.8(3) . . . . ? C26 C27 C28 C29 -0.1(4) . . . . ? C27 C28 C29 C30 -1.9(4) . . . . ? C28 C29 C30 C25 0.8(4) . . . . ? C28 C29 C30 C34 179.3(2) . . . . ? C26 C25 C30 C29 2.2(3) . . . . ? N2 C25 C30 C29 -179.9(2) . . . . ? C26 C25 C30 C34 -176.2(2) . . . . ? N2 C25 C30 C34 1.7(3) . . . . ? C27 C26 C31 C32 -69.7(3) . . . . ? C25 C26 C31 C32 112.5(3) . . . . ? C27 C26 C31 C33 54.7(3) . . . . ? C25 C26 C31 C33 -123.1(3) . . . . ? C29 C30 C34 C36 -86.9(3) . . . . ? C25 C30 C34 C36 91.5(3) . . . . ? C29 C30 C34 C35 38.1(3) . . . . ? C25 C30 C34 C35 -143.6(2) . . . . ? C40 N3 C37 C38 -0.3(3) . . . . ? Mg1 N3 C37 C38 -170.98(18) . . . . ? Na1 N3 C37 C38 -80.4(2) . . . . ? C40 N3 C37 Na1 80.17(15) . . . . ? Mg1 N3 C37 Na1 -90.53(15) . . . . ? O3 Na1 C37 C38 43.9(2) . . . . ? O2 Na1 C37 C38 -54.6(4) . . . . ? O2A Na1 C37 C38 -55.8(4) . . . . ? N3 Na1 C37 C38 112.6(2) . . . . ? C44 Na1 C37 C38 -160.98(17) . . . . ? N4 Na1 C37 C38 170.09(16) . . . . ? C40 Na1 C37 C38 73.06(17) . . . . ? C43 Na1 C37 C38 -151.14(16) . . . . ? C41 Na1 C37 C38 161.67(16) . . . . ? C39 Na1 C37 C38 35.52(15) . . . . ? O3 Na1 C37 N3 -68.68(17) . . . . ? O2 Na1 C37 N3 -167.2(3) . . . . ? O2A Na1 C37 N3 -168.4(4) . . . . ? C44 Na1 C37 N3 86.46(14) . . . . ? N4 Na1 C37 N3 57.53(13) . . . . ? C40 Na1 C37 N3 -39.50(12) . . . . ? C43 Na1 C37 N3 96.30(14) . . . . ? C38 Na1 C37 N3 -112.6(2) . . . . ? C41 Na1 C37 N3 49.11(15) . . . . ? C39 Na1 C37 N3 -77.05(14) . . . . ? N3 C37 C38 C39 0.4(3) . . . . ? Na1 C37 C38 C39 -69.1(2) . . . . ? N3 C37 C38 Na1 69.50(17) . . . . ? O3 Na1 C38 C37 -148.35(16) . . . . ? O2 Na1 C38 C37 126.1(5) . . . . ? O2A Na1 C38 C37 126.7(5) . . . . ? N3 Na1 C38 C37 -39.06(14) . . . . ? C44 Na1 C38 C37 20.52(18) . . . . ? N4 Na1 C38 C37 -10.68(18) . . . . ? C40 Na1 C38 C37 -79.60(17) . . . . ? C43 Na1 C38 C37 39.1(2) . . . . ? C41 Na1 C38 C37 -25.2(2) . . . . ? C39 Na1 C38 C37 -114.4(2) . . . . ? O3 Na1 C38 C39 -33.92(18) . . . . ? O2 Na1 C38 C39 -119.5(5) . . . . ? O2A Na1 C38 C39 -118.9(5) . . . . ? N3 Na1 C38 C39 75.36(16) . . . . ? C37 Na1 C38 C39 114.4(2) . . . . ? C44 Na1 C38 C39 134.94(16) . . . . ? N4 Na1 C38 C39 103.75(16) . . . . ? C40 Na1 C38 C39 34.83(14) . . . . ? C43 Na1 C38 C39 153.51(16) . . . . ? C41 Na1 C38 C39 89.25(19) . . . . ? C37 C38 C39 C40 -0.3(3) . . . . ? Na1 C38 C39 C40 -59.82(19) . . . . ? C37 C38 C39 Na1 59.5(2) . . . . ? O3 Na1 C39 C40 -94.27(16) . . . . ? O2 Na1 C39 C40 176.9(6) . . . . ? O2A Na1 C39 C40 179.3(6) . . . . ? N3 Na1 C39 C40 37.65(14) . . . . ? C37 Na1 C39 C40 79.99(17) . . . . ? C44 Na1 C39 C40 58.66(18) . . . . ? N4 Na1 C39 C40 27.86(17) . . . . ? C43 Na1 C39 C40 64.6(3) . . . . ? C38 Na1 C39 C40 116.2(2) . . . . ? C41 Na1 C39 C40 0.38(19) . . . . ? O3 Na1 C39 C38 149.57(17) . . . . ? O2 Na1 C39 C38 60.7(6) . . . . ? O2A Na1 C39 C38 63.1(6) . . . . ? N3 Na1 C39 C38 -78.51(17) . . . . ? C37 Na1 C39 C38 -36.17(15) . . . . ? C44 Na1 C39 C38 -57.51(19) . . . . ? N4 Na1 C39 C38 -88.30(17) . . . . ? C40 Na1 C39 C38 -116.2(2) . . . . ? C43 Na1 C39 C38 -51.6(3) . . . . ? C41 Na1 C39 C38 -115.78(17) . . . . ? C37 N3 C40 C39 0.1(3) . . . . ? Mg1 N3 C40 C39 170.20(18) . . . . ? Na1 N3 C40 C39 76.3(2) . . . . ? C37 N3 C40 Na1 -76.27(15) . . . . ? Mg1 N3 C40 Na1 93.86(16) . . . . ? C38 C39 C40 N3 0.2(3) . . . . ? Na1 C39 C40 N3 -64.10(16) . . . . ? C38 C39 C40 Na1 64.3(2) . . . . ? O3 Na1 C40 N3 -158.59(13) . . . . ? O2 Na1 C40 N3 110.5(6) . . . . ? O2A Na1 C40 N3 113.4(7) . . . . ? C37 Na1 C40 N3 41.01(12) . . . . ? C44 Na1 C40 N3 -19.80(15) . . . . ? N4 Na1 C40 N3 -40.88(13) . . . . ? C43 Na1 C40 N3 -32.88(18) . . . . ? C38 Na1 C40 N3 79.32(14) . . . . ? C41 Na1 C40 N3 -65.46(13) . . . . ? C39 Na1 C40 N3 114.2(2) . . . . ? O3 Na1 C40 C39 87.17(16) . . . . ? O2 Na1 C40 C39 -3.8(7) . . . . ? O2A Na1 C40 C39 -0.9(7) . . . . ? N3 Na1 C40 C39 -114.2(2) . . . . ? C37 Na1 C40 C39 -73.23(17) . . . . ? C44 Na1 C40 C39 -134.04(16) . . . . ? N4 Na1 C40 C39 -155.12(16) . . . . ? C43 Na1 C40 C39 -147.12(16) . . . . ? C38 Na1 C40 C39 -34.92(15) . . . . ? C41 Na1 C40 C39 -179.70(15) . . . . ? C44 N4 C41 C42 -0.5(3) . . . . ? Mg1 N4 C41 C42 -160.36(17) . . . . ? Na1 N4 C41 C42 -71.40(19) . . . . ? C44 N4 C41 Na1 70.95(15) . . . . ? Mg1 N4 C41 Na1 -88.97(17) . . . . ? O3 Na1 C41 N4 161.42(14) . . . . ? O2 Na1 C41 N4 -108.5(8) . . . . ? O2A Na1 C41 N4 -111.9(7) . . . . ? N3 Na1 C41 N4 40.92(13) . . . . ? C37 Na1 C41 N4 18.85(15) . . . . ? C44 Na1 C41 N4 -41.42(13) . . . . ? C40 Na1 C41 N4 66.91(14) . . . . ? C43 Na1 C41 N4 -81.49(15) . . . . ? C38 Na1 C41 N4 30.86(18) . . . . ? C39 Na1 C41 N4 66.74(16) . . . . ? O3 Na1 C41 C42 -81.81(16) . . . . ? O2 Na1 C41 C42 8.3(8) . . . . ? O2A Na1 C41 C42 4.9(8) . . . . ? N3 Na1 C41 C42 157.69(16) . . . . ? C37 Na1 C41 C42 135.62(16) . . . . ? C44 Na1 C41 C42 75.34(17) . . . . ? N4 Na1 C41 C42 116.8(2) . . . . ? C40 Na1 C41 C42 -176.32(15) . . . . ? C43 Na1 C41 C42 35.28(15) . . . . ? C38 Na1 C41 C42 147.62(16) . . . . ? C39 Na1 C41 C42 -176.49(15) . . . . ? N4 C41 C42 C43 0.5(3) . . . . ? Na1 C41 C42 C43 -61.66(19) . . . . ? C41 C42 C43 C44 -0.4(3) . . . . ? C41 C42 C43 Na1 63.26(18) . . . . ? O3 Na1 C43 C44 147.42(16) . . . . ? O2 Na1 C43 C44 -123.2(6) . . . . ? O2A Na1 C43 C44 -127.0(7) . . . . ? N3 Na1 C43 C44 10.55(18) . . . . ? C37 Na1 C43 C44 -21.67(18) . . . . ? N4 Na1 C43 C44 38.05(15) . . . . ? C40 Na1 C43 C44 27.0(2) . . . . ? C38 Na1 C43 C44 -39.7(2) . . . . ? C41 Na1 C43 C44 76.23(17) . . . . ? C39 Na1 C43 C44 -10.0(3) . . . . ? O3 Na1 C43 C42 36.77(17) . . . . ? O2 Na1 C43 C42 126.1(6) . . . . ? O2A Na1 C43 C42 122.4(7) . . . . ? N3 Na1 C43 C42 -100.10(16) . . . . ? C37 Na1 C43 C42 -132.32(15) . . . . ? C44 Na1 C43 C42 -110.7(2) . . . . ? N4 Na1 C43 C42 -72.60(16) . . . . ? C40 Na1 C43 C42 -83.70(19) . . . . ? C38 Na1 C43 C42 -150.40(15) . . . . ? C41 Na1 C43 C42 -34.42(14) . . . . ? C39 Na1 C43 C42 -120.7(2) . . . . ? C42 C43 C44 N4 0.1(3) . . . . ? Na1 C43 C44 N4 -75.65(18) . . . . ? C42 C43 C44 Na1 75.8(2) . . . . ? C41 N4 C44 C43 0.2(3) . . . . ? Mg1 N4 C44 C43 161.58(18) . . . . ? Na1 N4 C44 C43 80.6(2) . . . . ? C41 N4 C44 Na1 -80.43(15) . . . . ? Mg1 N4 C44 Na1 80.96(15) . . . . ? O3 Na1 C44 C43 -42.9(2) . . . . ? O2 Na1 C44 C43 60.8(6) . . . . ? O2A Na1 C44 C43 56.0(7) . . . . ? N3 Na1 C44 C43 -170.19(17) . . . . ? C37 Na1 C44 C43 159.94(17) . . . . ? N4 Na1 C44 C43 -112.6(2) . . . . ? C40 Na1 C44 C43 -160.76(16) . . . . ? C38 Na1 C44 C43 150.72(16) . . . . ? C41 Na1 C44 C43 -74.36(18) . . . . ? C39 Na1 C44 C43 174.81(16) . . . . ? O3 Na1 C44 N4 69.72(17) . . . . ? O2 Na1 C44 N4 173.4(6) . . . . ? O2A Na1 C44 N4 168.6(7) . . . . ? N3 Na1 C44 N4 -57.57(13) . . . . ? C37 Na1 C44 N4 -87.43(14) . . . . ? C40 Na1 C44 N4 -48.14(15) . . . . ? C43 Na1 C44 N4 112.6(2) . . . . ? C38 Na1 C44 N4 -96.65(14) . . . . ? C41 Na1 C44 N4 38.27(12) . . . . ? C39 Na1 C44 N4 -72.56(16) . . . . ? C48 O1 C45 C46A 38.3(4) . . . . ? Mg1 O1 C45 C46A -143.1(4) . . . . ? C48 O1 C45 C46 18.1(4) . . . . ? Mg1 O1 C45 C46 -163.2(4) . . . . ? O1 C45 C46 C47 6.6(6) . . . . ? C46A C45 C46 C47 -78.5(15) . . . . ? C45 C46 C47 C48 -27.2(5) . . . . ? C45 C46 C47 C46A 77.2(15) . . . . ? C45 O1 C48 C47 -36.0(2) . . . . ? Mg1 O1 C48 C47 145.27(17) . . . . ? C46 C47 C48 O1 38.7(4) . . . . ? C46A C47 C48 O1 19.1(4) . . . . ? O3 Na1 O2 C49 104.7(17) . . . . ? O2A Na1 O2 C49 47(8) . . . . ? N3 Na1 O2 C49 -126.2(15) . . . . ? C37 Na1 O2 C49 -118.1(16) . . . . ? C44 Na1 O2 C49 -29.0(18) . . . . ? N4 Na1 O2 C49 -25(2) . . . . ? C40 Na1 O2 C49 -161.5(14) . . . . ? C43 Na1 O2 C49 -5.2(17) . . . . ? C38 Na1 O2 C49 -140.0(17) . . . . ? C41 Na1 O2 C49 13(2) . . . . ? C39 Na1 O2 C49 -163.2(16) . . . . ? O3 Na1 O2 C52 -76.3(16) . . . . ? O2A Na1 O2 C52 -134(11) . . . . ? N3 Na1 O2 C52 52.8(18) . . . . ? C37 Na1 O2 C52 60.9(17) . . . . ? C44 Na1 O2 C52 150.0(15) . . . . ? N4 Na1 O2 C52 154.5(11) . . . . ? C40 Na1 O2 C52 17(2) . . . . ? C43 Na1 O2 C52 173.8(16) . . . . ? C38 Na1 O2 C52 39.0(16) . . . . ? C41 Na1 O2 C52 -167.9(12) . . . . ? C39 Na1 O2 C52 15.8(17) . . . . ? C52 O2 C49 C50 -6(2) . . . . ? Na1 O2 C49 C50 173.2(14) . . . . ? O2 C49 C50 C51 -12.4(17) . . . . ? C49 C50 C51 C52 26.5(14) . . . . ? C49 O2 C52 C51 21.2(16) . . . . ? Na1 O2 C52 C51 -158.0(13) . . . . ? C50 C51 C52 O2 -31.5(15) . . . . ? C53A O3 C53 C54 141(8) . . . . ? C56 O3 C53 C54 -27.6(14) . . . . ? C56A O3 C53 C54 -15.8(14) . . . . ? Na1 O3 C53 C54 176.1(4) . . . . ? O3 C53 C54 C55 37.2(13) . . . . ? C53 C54 C55 C56 -30.2(12) . . . . ? C53 O3 C56 C55 8.4(16) . . . . ? C53A O3 C56 C55 5.8(18) . . . . ? C56A O3 C56 C55 -62(6) . . . . ? Na1 O3 C56 C55 170.9(9) . . . . ? C54 C55 C56 O3 14.7(15) . . . . ? O1 C45 C46A C47 -24.8(6) . . . . ? C46 C45 C46A C47 75.4(16) . . . . ? C48 C47 C46A C45 3.6(6) . . . . ? C46 C47 C46A C45 -76.6(15) . . . . ? O3 Na1 O2A C49A 144.0(17) . . . . ? O2 Na1 O2A C49A -93(11) . . . . ? N3 Na1 O2A C49A -86.6(16) . . . . ? C37 Na1 O2A C49A -78.7(17) . . . . ? C44 Na1 O2A C49A 11.4(19) . . . . ? N4 Na1 O2A C49A 19(2) . . . . ? C40 Na1 O2A C49A -124.1(14) . . . . ? C43 Na1 O2A C49A 33.9(17) . . . . ? C38 Na1 O2A C49A -100.9(17) . . . . ? C41 Na1 O2A C49A 54(2) . . . . ? C39 Na1 O2A C49A -124.5(16) . . . . ? O3 Na1 O2A C52A -47.8(16) . . . . ? O2 Na1 O2A C52A 75(9) . . . . ? N3 Na1 O2A C52A 81.6(18) . . . . ? C37 Na1 O2A C52A 89.5(16) . . . . ? C44 Na1 O2A C52A 179.6(14) . . . . ? N4 Na1 O2A C52A -172.8(11) . . . . ? C40 Na1 O2A C52A 44(2) . . . . ? C43 Na1 O2A C52A -157.8(16) . . . . ? C38 Na1 O2A C52A 67.3(16) . . . . ? C41 Na1 O2A C52A -137.3(12) . . . . ? C39 Na1 O2A C52A 43.7(17) . . . . ? C52A O2A C49A C50A 0(2) . . . . ? Na1 O2A C49A C50A 168.7(15) . . . . ? O2A C49A C50A C51A -17.0(19) . . . . ? C49A C50A C51A C52A 25.7(16) . . . . ? C49A O2A C52A C51A 16(2) . . . . ? Na1 O2A C52A C51A -153.3(12) . . . . ? C50A C51A C52A O2A -23.4(15) . . . . ? C53 O3 C53A C54A 14(7) . . . . ? C56 O3 C53A C54A 26.2(17) . . . . ? C56A O3 C53A C54A 38.5(16) . . . . ? Na1 O3 C53A C54A -136.6(7) . . . . ? O3 C53A C54A C55A -25.8(14) . . . . ? C53A C54A C55A C56A 7.1(15) . . . . ? C53 O3 C56A C55A -28.5(15) . . . . ? C53A O3 C56A C55A -33.4(17) . . . . ? C56 O3 C56A C55A 84(6) . . . . ? Na1 O3 C56A C55A 142.1(8) . . . . ? C54A C55A C56A O3 14.4(16) . . . . ? _diffrn_measured_fraction_theta_max 0.922 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.604 _refine_diff_density_min -0.357 _refine_diff_density_rms 0.057 _database_code_depnum_ccdc_archive 'CCDC 960102' ####################################################################### # # 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_srzl1107 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C92 H145 Mg N4 Na O8 Si' _chemical_formula_sum 'C92 H145 Mg N4 Na O8 Si' _chemical_formula_weight 1510.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na Na 0.0362 0.0249 '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' Si Si 0.0817 0.0704 '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 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.0261(7) _cell_length_b 18.0103(11) _cell_length_c 44.259(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.473(6) _cell_angle_gamma 90.00 _cell_volume 8762.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 5285 _cell_measurement_theta_min 3.2661 _cell_measurement_theta_max 27.9012 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.145 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3304 _exptl_absorpt_coefficient_mu 0.095 _exptl_absorpt_correction_T_min 0.95078 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; After initial refinement, the program Rotax suggested the presence of twinning. A matrix corresponding to a 180 degree rotation about 1 0 0 was applied to give a new hklf5 formatted dataset. Refinement against this dataset improved the fit of the model. A batch scale factor for the ratio of the twin components refined to 0.1716(15). ; _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 'Oxford Diffraction, Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38363 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1865 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_theta_min 3.27 _diffrn_reflns_theta_max 25.00 _reflns_number_total 38363 _reflns_number_gt 17297 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+9.7277P] 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 38363 _refine_ls_number_parameters 1054 _refine_ls_number_restraints 340 _refine_ls_R_factor_all 0.1906 _refine_ls_R_factor_gt 0.1028 _refine_ls_wR_factor_ref 0.3128 _refine_ls_wR_factor_gt 0.2312 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.015 _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 Na1 Na -0.23643(18) 0.65484(10) 0.16291(4) 0.0464(5) Uani 1 1 d . . . Mg1 Mg 0.19957(14) 0.13350(8) 0.13078(3) 0.0331(4) Uani 1 1 d . . . Si1 Si 0.27728(12) 0.25315(7) 0.07804(3) 0.0302(3) Uani 1 1 d . . . O1 O 0.0282(3) 0.17700(16) 0.14052(6) 0.0358(8) Uani 1 1 d . . . O2 O -0.4306(3) 0.61621(19) 0.13649(7) 0.0513(9) Uani 1 1 d . A . O3 O -0.2575(19) 0.5449(9) 0.1936(4) 0.0567(15) Uani 0.507(4) 1 d PDU A 1 O4 O -0.3635(3) 0.71839(19) 0.19560(7) 0.0545(10) Uani 1 1 d . A . O5 O -0.1993(3) 0.77822(18) 0.14580(7) 0.0549(10) Uani 1 1 d . A . O6 O -0.0274(18) 0.6570(10) 0.1809(3) 0.055(3) Uani 0.507(4) 1 d PU A 1 O7 O -0.1550(19) 0.6154(12) 0.1172(4) 0.065(3) Uani 0.507(4) 1 d PU A 1 O8 O 0.2143(14) 0.6780(12) 0.0364(5) 0.088(3) Uani 0.507(4) 1 d PDU A 1 N1 N 0.2474(4) 0.2623(2) 0.03857(8) 0.0318(9) Uani 1 1 d . . . N2 N 0.2459(3) 0.16403(19) 0.08716(7) 0.0274(8) Uani 1 1 d . . . N3 N 0.2858(4) 0.1844(2) 0.16722(9) 0.0371(11) Uani 1 1 d . . . N4 N 0.1572(4) 0.0248(2) 0.12885(9) 0.0344(10) Uani 1 1 d . . . C1 C 0.2940(4) 0.3026(3) 0.01455(9) 0.0347(11) Uani 1 1 d . . . C2 C 0.3239(4) 0.2638(3) -0.01201(9) 0.0366(12) Uani 1 1 d . . . C3 C 0.3760(5) 0.3032(3) -0.03449(10) 0.0450(14) Uani 1 1 d . . . H3A H 0.3955 0.2781 -0.0524 0.054 Uiso 1 1 calc R . . C4 C 0.4002(5) 0.3781(3) -0.03152(11) 0.0551(15) Uani 1 1 d . . . H4A H 0.4399 0.4036 -0.0468 0.066 Uiso 1 1 calc R . . C5 C 0.3671(5) 0.4155(3) -0.00663(10) 0.0472(14) Uani 1 1 d . . . H5A H 0.3831 0.4673 -0.0050 0.057 Uiso 1 1 calc R . . C6 C 0.3107(5) 0.3805(3) 0.01634(9) 0.0369(12) Uani 1 1 d . . . C7 C 0.2913(5) 0.1824(3) -0.01715(10) 0.0425(13) Uani 1 1 d . . . H7A H 0.2920 0.1581 0.0032 0.051 Uiso 1 1 calc R . . C8 C 0.3798(6) 0.1403(3) -0.03551(10) 0.0596(17) Uani 1 1 d . . . H8A H 0.4632 0.1499 -0.0272 0.089 Uiso 1 1 calc R . . H8B H 0.3702 0.1568 -0.0567 0.089 Uiso 1 1 calc R . . H8C H 0.3629 0.0869 -0.0345 0.089 Uiso 1 1 calc R . . C9 C 0.1604(5) 0.1776(3) -0.03208(10) 0.0542(15) Uani 1 1 d . . . H9A H 0.1333 0.1258 -0.0324 0.081 Uiso 1 1 calc R . . H9B H 0.1585 0.1966 -0.0529 0.081 Uiso 1 1 calc R . . H9C H 0.1061 0.2074 -0.0204 0.081 Uiso 1 1 calc R . . C10 C 0.2612(5) 0.4236(3) 0.04144(11) 0.0428(13) Uani 1 1 d . . . H10A H 0.2707 0.3919 0.0600 0.051 Uiso 1 1 calc R . . C11 C 0.3253(6) 0.4964(3) 0.04901(11) 0.0606(16) Uani 1 1 d . . . H11A H 0.4124 0.4872 0.0536 0.091 Uiso 1 1 calc R . . H11B H 0.2912 0.5189 0.0666 0.091 Uiso 1 1 calc R . . H11C H 0.3137 0.5301 0.0316 0.091 Uiso 1 1 calc R . . C12 C 0.1255(5) 0.4367(3) 0.03440(12) 0.0600(16) Uani 1 1 d . . . H12A H 0.0840 0.3889 0.0314 0.090 Uiso 1 1 calc R . . H12B H 0.1125 0.4667 0.0160 0.090 Uiso 1 1 calc R . . H12C H 0.0927 0.4630 0.0514 0.090 Uiso 1 1 calc R . . C13 C 0.1707(4) 0.3147(2) 0.09800(9) 0.0307(11) Uani 1 1 d . . . C14 C 0.0458(5) 0.3093(3) 0.08977(9) 0.0372(12) Uani 1 1 d . . . H14A H 0.0175 0.2725 0.0755 0.045 Uiso 1 1 calc R . . C15 C -0.0376(5) 0.3561(3) 0.10179(10) 0.0439(13) Uani 1 1 d . . . H15A H -0.1216 0.3520 0.0954 0.053 Uiso 1 1 calc R . . C16 C 0.0014(5) 0.4087(3) 0.12308(11) 0.0483(14) Uani 1 1 d . . . H16A H -0.0560 0.4406 0.1314 0.058 Uiso 1 1 calc R . . C17 C 0.1213(5) 0.4149(3) 0.13218(10) 0.0427(13) Uani 1 1 d . . . H17A H 0.1478 0.4503 0.1472 0.051 Uiso 1 1 calc R . . C18 C 0.2050(5) 0.3692(2) 0.11947(9) 0.0362(12) Uani 1 1 d . . . H18A H 0.2889 0.3752 0.1256 0.043 Uiso 1 1 calc R . . C19 C 0.4325(4) 0.2913(2) 0.09104(9) 0.0320(11) Uani 1 1 d . . . C20 C 0.5058(4) 0.3361(2) 0.07459(10) 0.0385(12) Uani 1 1 d . . . H20A H 0.4824 0.3454 0.0538 0.046 Uiso 1 1 calc R . . C21 C 0.6116(5) 0.3674(3) 0.08752(10) 0.0416(12) Uani 1 1 d . . . H21A H 0.6601 0.3977 0.0757 0.050 Uiso 1 1 calc R . . C22 C 0.6473(5) 0.3545(3) 0.11799(10) 0.0410(12) Uani 1 1 d . . . H22A H 0.7182 0.3777 0.1272 0.049 Uiso 1 1 calc R . . C23 C 0.5798(5) 0.3084(3) 0.13450(10) 0.0429(13) Uani 1 1 d . . . H23A H 0.6060 0.2975 0.1550 0.051 Uiso 1 1 calc R . . C24 C 0.4726(4) 0.2773(2) 0.12139(9) 0.0366(12) Uani 1 1 d . . . H24A H 0.4257 0.2460 0.1332 0.044 Uiso 1 1 calc R . . C25 C 0.2539(4) 0.1071(2) 0.06500(9) 0.0298(11) Uani 1 1 d . . . C26 C 0.1462(4) 0.0751(2) 0.05108(9) 0.0317(11) Uani 1 1 d . . . C27 C 0.1539(5) 0.0194(3) 0.02928(9) 0.0371(12) Uani 1 1 d . . . H27A H 0.0809 -0.0014 0.0201 0.044 Uiso 1 1 calc R . . C28 C 0.2626(5) -0.0062(3) 0.02070(9) 0.0399(12) Uani 1 1 d . . . H28A H 0.2653 -0.0437 0.0057 0.048 Uiso 1 1 calc R . . C29 C 0.3689(4) 0.0239(2) 0.03435(9) 0.0356(12) Uani 1 1 d . . . H29A H 0.4448 0.0061 0.0286 0.043 Uiso 1 1 calc R . . C30 C 0.3680(4) 0.0791(2) 0.05620(9) 0.0325(11) Uani 1 1 d . . . C31 C 0.0221(4) 0.1008(2) 0.05835(9) 0.0343(11) Uani 1 1 d . . . H31A H 0.0328 0.1310 0.0773 0.041 Uiso 1 1 calc R . . C32 C -0.0652(4) 0.0371(3) 0.06426(10) 0.0408(12) Uani 1 1 d . . . H32A H -0.1432 0.0576 0.0695 0.061 Uiso 1 1 calc R . . H32B H -0.0302 0.0066 0.0811 0.061 Uiso 1 1 calc R . . H32C H -0.0782 0.0065 0.0460 0.061 Uiso 1 1 calc R . . C33 C -0.0383(4) 0.1509(3) 0.03347(10) 0.0415(12) Uani 1 1 d . . . H33A H -0.1161 0.1692 0.0398 0.062 Uiso 1 1 calc R . . H33B H -0.0525 0.1225 0.0147 0.062 Uiso 1 1 calc R . . H33C H 0.0151 0.1931 0.0301 0.062 Uiso 1 1 calc R . . C34 C 0.4870(4) 0.1108(2) 0.06863(10) 0.0362(12) Uani 1 1 d . . . H34A H 0.4732 0.1422 0.0867 0.043 Uiso 1 1 calc R . . C35 C 0.5441(5) 0.1590(3) 0.04474(10) 0.0441(13) Uani 1 1 d . . . H35A H 0.4884 0.1995 0.0385 0.066 Uiso 1 1 calc R . . H35B H 0.5590 0.1284 0.0271 0.066 Uiso 1 1 calc R . . H35C H 0.6213 0.1797 0.0534 0.066 Uiso 1 1 calc R . . C36 C 0.5798(4) 0.0504(3) 0.07805(10) 0.0445(13) Uani 1 1 d . . . H36A H 0.5415 0.0128 0.0902 0.067 Uiso 1 1 calc R . . H36B H 0.6489 0.0726 0.0901 0.067 Uiso 1 1 calc R . . H36C H 0.6084 0.0270 0.0599 0.067 Uiso 1 1 calc R . . C37 C 0.3917(4) 0.1927(3) 0.18591(9) 0.0345(12) Uani 1 1 d . . . C38 C 0.4712(5) 0.1309(3) 0.19047(10) 0.0433(13) Uani 1 1 d . . . C39 C 0.5817(5) 0.1401(3) 0.20664(10) 0.0474(14) Uani 1 1 d . . . H39A H 0.6353 0.0988 0.2088 0.057 Uiso 1 1 calc R . . C40 C 0.6187(5) 0.2068(3) 0.21999(11) 0.0528(15) Uani 1 1 d . . . H40A H 0.6965 0.2119 0.2306 0.063 Uiso 1 1 calc R . . C41 C 0.5391(5) 0.2651(3) 0.21731(9) 0.0497(15) Uani 1 1 d . . . H41A H 0.5607 0.3106 0.2272 0.060 Uiso 1 1 calc R . . C42 C 0.4279(5) 0.2599(3) 0.20056(9) 0.0378(12) Uani 1 1 d . . . C43 C 0.4353(5) 0.0559(3) 0.17689(10) 0.0435(13) Uani 1 1 d . . . H43A H 0.3444 0.0539 0.1746 0.052 Uiso 1 1 calc R . . C44 C 0.4801(5) 0.0478(3) 0.14556(10) 0.0541(15) Uani 1 1 d . . . H44A H 0.4579 0.0921 0.1335 0.081 Uiso 1 1 calc R . . H44B H 0.4427 0.0039 0.1356 0.081 Uiso 1 1 calc R . . H44C H 0.5688 0.0421 0.1473 0.081 Uiso 1 1 calc R . . C45 C 0.4797(6) -0.0108(3) 0.19628(11) 0.0589(16) Uani 1 1 d . . . H45A H 0.4545 -0.0048 0.2169 0.088 Uiso 1 1 calc R . . H45B H 0.5686 -0.0136 0.1970 0.088 Uiso 1 1 calc R . . H45C H 0.4444 -0.0565 0.1874 0.088 Uiso 1 1 calc R . . C46 C 0.3414(5) 0.3255(3) 0.19852(10) 0.0446(13) Uani 1 1 d . . . H46A H 0.3016 0.3259 0.1774 0.054 Uiso 1 1 calc R . . C47 C 0.3996(6) 0.4018(3) 0.20398(11) 0.0622(17) Uani 1 1 d . . . H47A H 0.4657 0.4081 0.1906 0.093 Uiso 1 1 calc R . . H47B H 0.4323 0.4056 0.2252 0.093 Uiso 1 1 calc R . . H47C H 0.3383 0.4405 0.1997 0.093 Uiso 1 1 calc R . . C48 C 0.2387(5) 0.3167(3) 0.22016(10) 0.0530(15) Uani 1 1 d . . . H48A H 0.1995 0.2683 0.2168 0.080 Uiso 1 1 calc R . . H48B H 0.1785 0.3562 0.2162 0.080 Uiso 1 1 calc R . . H48C H 0.2733 0.3202 0.2412 0.080 Uiso 1 1 calc R . . C49 C 0.1815(4) -0.0385(3) 0.14617(9) 0.0361(12) Uani 1 1 d . . . C50 C 0.1541(4) -0.0403(3) 0.17698(10) 0.0373(12) Uani 1 1 d . . . C51 C 0.1816(5) -0.1035(3) 0.19429(10) 0.0452(13) Uani 1 1 d . . . H51A H 0.1618 -0.1045 0.2148 0.054 Uiso 1 1 calc R . . C52 C 0.2363(5) -0.1642(3) 0.18256(12) 0.0518(14) Uani 1 1 d . . . H52A H 0.2564 -0.2062 0.1949 0.062 Uiso 1 1 calc R . . C53 C 0.2621(5) -0.1631(3) 0.15217(11) 0.0490(14) Uani 1 1 d . . . H53A H 0.2977 -0.2058 0.1439 0.059 Uiso 1 1 calc R . . C54 C 0.2378(5) -0.1026(2) 0.13384(10) 0.0373(12) Uani 1 1 d . . . C55 C 0.0897(5) 0.0231(3) 0.19180(10) 0.0432(13) Uani 1 1 d . . . H55A H 0.0806 0.0645 0.1768 0.052 Uiso 1 1 calc R . . C56 C -0.0377(5) 0.0009(3) 0.19966(11) 0.0597(16) Uani 1 1 d . . . H56A H -0.0853 -0.0155 0.1813 0.090 Uiso 1 1 calc R . . H56B H -0.0777 0.0437 0.2083 0.090 Uiso 1 1 calc R . . H56C H -0.0318 -0.0396 0.2145 0.090 Uiso 1 1 calc R . . C57 C 0.1608(5) 0.0534(3) 0.22018(10) 0.0606(16) Uani 1 1 d . . . H57A H 0.1191 0.0971 0.2275 0.091 Uiso 1 1 calc R . . H57B H 0.2430 0.0673 0.2153 0.091 Uiso 1 1 calc R . . H57C H 0.1660 0.0151 0.2360 0.091 Uiso 1 1 calc R . . C58 C 0.2667(5) -0.1046(3) 0.10103(10) 0.0404(12) Uani 1 1 d . . . H58A H 0.2790 -0.0522 0.0944 0.048 Uiso 1 1 calc R . . C59 C 0.1587(5) -0.1370(3) 0.08092(10) 0.0527(15) Uani 1 1 d . . . H59A H 0.0870 -0.1054 0.0823 0.079 Uiso 1 1 calc R . . H59B H 0.1409 -0.1872 0.0878 0.079 Uiso 1 1 calc R . . H59C H 0.1798 -0.1389 0.0598 0.079 Uiso 1 1 calc R . . C60 C 0.3791(5) -0.1477(3) 0.09513(11) 0.0542(15) Uani 1 1 d . . . H60A H 0.4462 -0.1325 0.1096 0.081 Uiso 1 1 calc R . . H60B H 0.4008 -0.1377 0.0745 0.081 Uiso 1 1 calc R . . H60C H 0.3635 -0.2008 0.0974 0.081 Uiso 1 1 calc R . . C61 C -0.0893(4) 0.1451(3) 0.12850(10) 0.0437(13) Uani 1 1 d . . . H61A H -0.0817 0.0910 0.1251 0.052 Uiso 1 1 calc R . . H61B H -0.1181 0.1691 0.1091 0.052 Uiso 1 1 calc R . . C62 C -0.1753(5) 0.1606(3) 0.15265(10) 0.0464(13) Uani 1 1 d . . . H62A H -0.1702 0.1215 0.1684 0.056 Uiso 1 1 calc R . . H62B H -0.2604 0.1645 0.1438 0.056 Uiso 1 1 calc R . . C63 C -0.1292(5) 0.2352(3) 0.16549(11) 0.0475(13) Uani 1 1 d . . . H63A H -0.1590 0.2770 0.1524 0.057 Uiso 1 1 calc R . . H63B H -0.1543 0.2432 0.1862 0.057 Uiso 1 1 calc R . . C64 C 0.0073(5) 0.2267(3) 0.16556(10) 0.0399(12) Uani 1 1 d . . . H64A H 0.0461 0.2755 0.1626 0.048 Uiso 1 1 calc R . . H64B H 0.0413 0.2054 0.1850 0.048 Uiso 1 1 calc R . . C65 C -0.4874(7) 0.5452(3) 0.13412(17) 0.093(2) Uani 1 1 d . . . H65A H -0.4581 0.5134 0.1514 0.112 Uiso 1 1 calc R A . H65B H -0.4687 0.5204 0.1151 0.112 Uiso 1 1 calc R . . C66 C -0.6160(7) 0.5579(4) 0.13437(15) 0.091(2) Uani 1 1 d . A . H66A H -0.6409 0.5578 0.1554 0.109 Uiso 1 1 calc R . . H66B H -0.6624 0.5190 0.1226 0.109 Uiso 1 1 calc R . . C67 C -0.6368(6) 0.6306(3) 0.12037(17) 0.084(2) Uani 1 1 d . . . H67A H -0.6909 0.6610 0.1322 0.101 Uiso 1 1 calc R A . H67B H -0.6744 0.6254 0.0994 0.101 Uiso 1 1 calc R . . C68 C -0.5115(5) 0.6659(3) 0.12038(12) 0.0549(15) Uani 1 1 d . A . H68A H -0.4883 0.6726 0.0994 0.066 Uiso 1 1 calc R . . H68B H -0.5104 0.7149 0.1305 0.066 Uiso 1 1 calc R . . C69 C -0.3040(14) 0.5330(9) 0.2234(4) 0.059(3) Uani 0.507(4) 1 d PDU A 1 H69A H -0.3930 0.5250 0.2211 0.070 Uiso 0.507(4) 1 calc PR A 1 H69B H -0.2876 0.5774 0.2363 0.070 Uiso 0.507(4) 1 calc PR A 1 C70 C -0.242(3) 0.4657(11) 0.2383(4) 0.063(3) Uani 0.507(4) 1 d PDU A 1 H70A H -0.1772 0.4800 0.2540 0.076 Uiso 0.507(4) 1 calc PR A 1 H70B H -0.3006 0.4322 0.2472 0.076 Uiso 0.507(4) 1 calc PR A 1 C71 C -0.190(2) 0.4319(10) 0.2109(3) 0.083(3) Uani 0.507(4) 1 d PDU A 1 H71A H -0.2019 0.3774 0.2107 0.100 Uiso 0.507(4) 1 calc PR A 1 H71B H -0.1024 0.4427 0.2109 0.100 Uiso 0.507(4) 1 calc PR A 1 C72 C -0.2610(14) 0.4675(7) 0.1831(3) 0.070(3) Uani 0.507(4) 1 d PDU A 1 H72A H -0.2185 0.4610 0.1643 0.084 Uiso 0.507(4) 1 calc PR A 1 H72B H -0.3451 0.4483 0.1799 0.084 Uiso 0.507(4) 1 calc PR A 1 C73 C -0.4797(5) 0.6915(3) 0.20282(11) 0.0571(15) Uani 1 1 d . . . H73A H -0.4826 0.6366 0.2019 0.068 Uiso 1 1 calc R A . H73B H -0.5452 0.7119 0.1886 0.068 Uiso 1 1 calc R . . C74 C -0.4925(6) 0.7184(3) 0.23460(11) 0.0604(16) Uani 1 1 d . A . H74A H -0.4482 0.6858 0.2497 0.073 Uiso 1 1 calc R . . H74B H -0.5790 0.7214 0.2390 0.073 Uiso 1 1 calc R . . C75 C -0.4351(7) 0.7946(3) 0.23402(12) 0.076(2) Uani 1 1 d . . . H75A H -0.4971 0.8329 0.2283 0.091 Uiso 1 1 calc R A . H75B H -0.3946 0.8073 0.2541 0.091 Uiso 1 1 calc R . . C76 C -0.3434(6) 0.7892(3) 0.21050(12) 0.0664(18) Uani 1 1 d . A . H76A H -0.3552 0.8302 0.1957 0.080 Uiso 1 1 calc R . . H76B H -0.2596 0.7921 0.2202 0.080 Uiso 1 1 calc R . . C77 C -0.2955(5) 0.8179(3) 0.12957(12) 0.0573(16) Uani 1 1 d . . . H77A H -0.3699 0.8167 0.1407 0.069 Uiso 1 1 calc R A . H77B H -0.3143 0.7958 0.1093 0.069 Uiso 1 1 calc R . . C78 C -0.2508(6) 0.8962(3) 0.12681(14) 0.0712(19) Uani 1 1 d . A . H78A H -0.2877 0.9202 0.1082 0.085 Uiso 1 1 calc R . . H78B H -0.2691 0.9263 0.1446 0.085 Uiso 1 1 calc R . . C79 C -0.1188(5) 0.8866(3) 0.12544(12) 0.0600(16) Uani 1 1 d . . . H79A H -0.0737 0.9322 0.1318 0.072 Uiso 1 1 calc R A . H79B H -0.0982 0.8724 0.1049 0.072 Uiso 1 1 calc R . . C80 C -0.0932(5) 0.8237(3) 0.14802(13) 0.0603(16) Uani 1 1 d . A . H80A H -0.0212 0.7948 0.1429 0.072 Uiso 1 1 calc R . . H80B H -0.0778 0.8435 0.1688 0.072 Uiso 1 1 calc R . . C81 C -0.0127(16) 0.6902(14) 0.2103(6) 0.059(3) Uani 0.507(4) 1 d PU A 1 H81A H -0.0870 0.6834 0.2212 0.071 Uiso 0.507(4) 1 calc PR A 1 H81B H 0.0040 0.7440 0.2087 0.071 Uiso 0.507(4) 1 calc PR A 1 C82 C 0.096(2) 0.6500(18) 0.2270(7) 0.063(4) Uani 0.507(4) 1 d PU A 1 H82A H 0.1538 0.6862 0.2369 0.076 Uiso 0.507(4) 1 calc PR A 1 H82B H 0.0683 0.6160 0.2426 0.076 Uiso 0.507(4) 1 calc PR A 1 C83 C 0.155(2) 0.6078(11) 0.2034(5) 0.077(4) Uani 0.507(4) 1 d PU A 1 H83A H 0.2406 0.6233 0.2027 0.092 Uiso 0.507(4) 1 calc PR A 1 H83B H 0.1526 0.5539 0.2077 0.092 Uiso 0.507(4) 1 calc PR A 1 C84 C 0.0849(12) 0.6244(7) 0.1741(3) 0.074(2) Uani 0.507(4) 1 d PU A 1 H84A H 0.1311 0.6591 0.1620 0.089 Uiso 0.507(4) 1 calc PR A 1 H84B H 0.0699 0.5782 0.1623 0.089 Uiso 0.507(4) 1 calc PR A 1 C85 C -0.206(2) 0.5598(10) 0.0965(6) 0.060(3) Uani 0.507(4) 1 d PU A 1 H85A H -0.2890 0.5746 0.0883 0.072 Uiso 0.507(4) 1 calc PR A 1 H85B H -0.2116 0.5113 0.1068 0.072 Uiso 0.507(4) 1 calc PR A 1 C86 C -0.1215(12) 0.5556(8) 0.0718(3) 0.066(3) Uani 0.507(4) 1 d PU A 1 H86A H -0.1603 0.5765 0.0527 0.079 Uiso 0.507(4) 1 calc PR A 1 H86B H -0.0987 0.5034 0.0681 0.079 Uiso 0.507(4) 1 calc PR A 1 C87 C -0.0067(16) 0.6019(9) 0.0828(3) 0.089(3) Uani 0.507(4) 1 d PU A 1 H87A H 0.0309 0.6261 0.0658 0.107 Uiso 0.507(4) 1 calc PR A 1 H87B H 0.0547 0.5715 0.0947 0.107 Uiso 0.507(4) 1 calc PR A 1 C88 C -0.0702(14) 0.6608(9) 0.1037(3) 0.079(2) Uani 0.507(4) 1 d PU A 1 H88A H -0.0109 0.6830 0.1190 0.095 Uiso 0.507(4) 1 calc PR A 1 H88B H -0.1112 0.7008 0.0914 0.095 Uiso 0.507(4) 1 calc PR A 1 C89 C 0.277(2) 0.7287(13) 0.0166(4) 0.076(3) Uani 0.507(4) 1 d PDU A 1 H89A H 0.3559 0.7456 0.0264 0.091 Uiso 0.507(4) 1 calc PR A 1 H89B H 0.2260 0.7724 0.0107 0.091 Uiso 0.507(4) 1 calc PR A 1 C90 C 0.294(2) 0.6783(16) -0.0102(6) 0.062(3) Uani 0.507(4) 1 d PDU A 1 H90A H 0.3640 0.6447 -0.0059 0.074 Uiso 0.507(4) 1 calc PR A 1 H90B H 0.3055 0.7075 -0.0286 0.074 Uiso 0.507(4) 1 calc PR A 1 C91 C 0.175(2) 0.6348(15) -0.0136(6) 0.065(3) Uani 0.507(4) 1 d PDU A 1 H91A H 0.1270 0.6468 -0.0328 0.078 Uiso 0.507(4) 1 calc PR A 1 H91B H 0.1892 0.5806 -0.0124 0.078 Uiso 0.507(4) 1 calc PR A 1 C92 C 0.114(2) 0.6633(15) 0.0137(5) 0.074(3) Uani 0.507(4) 1 d PDU A 1 H92A H 0.0676 0.7092 0.0086 0.089 Uiso 0.507(4) 1 calc PR A 1 H92B H 0.0582 0.6255 0.0210 0.089 Uiso 0.507(4) 1 calc PR A 1 O7A O -0.1291(19) 0.5963(12) 0.1241(4) 0.065(3) Uani 0.49 1 d PU A 2 C85A C -0.0067(13) 0.6234(8) 0.1208(3) 0.079(2) Uani 0.49 1 d PU A 2 H85C H 0.0158 0.6636 0.1354 0.095 Uiso 0.493(4) 1 calc PR A 2 H85D H 0.0540 0.5830 0.1233 0.095 Uiso 0.493(4) 1 calc PR A 2 C86A C -0.0179(17) 0.6502(10) 0.0907(3) 0.089(3) Uani 0.49 1 d PU A 2 H86C H 0.0640 0.6526 0.0831 0.107 Uiso 0.493(4) 1 calc PR A 2 H86D H -0.0506 0.7014 0.0908 0.107 Uiso 0.493(4) 1 calc PR A 2 C87A C -0.0982(14) 0.6043(8) 0.0694(3) 0.066(3) Uani 0.49 1 d PU A 2 H87C H -0.0566 0.5601 0.0619 0.079 Uiso 0.493(4) 1 calc PR A 2 H87D H -0.1369 0.6334 0.0523 0.079 Uiso 0.493(4) 1 calc PR A 2 C88A C -0.192(2) 0.5843(11) 0.0950(6) 0.060(3) Uani 0.49 1 d PU A 2 H88C H -0.2648 0.6164 0.0925 0.072 Uiso 0.493(4) 1 calc PR A 2 H88D H -0.2181 0.5319 0.0930 0.072 Uiso 0.493(4) 1 calc PR A 2 O6A O -0.0420(19) 0.6445(11) 0.1913(3) 0.055(3) Uani 0.49 1 d PU A 2 C81A C 0.0296(16) 0.6972(14) 0.2084(6) 0.059(3) Uani 0.49 1 d PU A 2 H81C H -0.0217 0.7239 0.2222 0.071 Uiso 0.493(4) 1 calc PR A 2 H81D H 0.0627 0.7339 0.1946 0.071 Uiso 0.493(4) 1 calc PR A 2 C82A C 0.131(2) 0.6595(17) 0.2264(7) 0.063(4) Uani 0.49 1 d PU A 2 H82C H 0.1138 0.6527 0.2478 0.076 Uiso 0.493(4) 1 calc PR A 2 H82D H 0.2091 0.6867 0.2255 0.076 Uiso 0.493(4) 1 calc PR A 2 C84A C 0.0176(12) 0.5767(7) 0.1980(3) 0.074(2) Uani 0.49 1 d PU A 2 H84C H -0.0278 0.5491 0.2129 0.089 Uiso 0.493(4) 1 calc PR A 2 H84D H 0.0165 0.5465 0.1793 0.089 Uiso 0.493(4) 1 calc PR A 2 C83A C 0.132(3) 0.5851(11) 0.2092(6) 0.077(4) Uani 0.49 1 d PU A 2 H83C H 0.1878 0.5871 0.1928 0.092 Uiso 0.493(4) 1 calc PR A 2 H83D H 0.1570 0.5439 0.2231 0.092 Uiso 0.493(4) 1 calc PR A 2 O8A O 0.1800(14) 0.6909(12) 0.0360(5) 0.088(3) Uani 0.49 1 d PDU A 2 C89A C 0.2936(19) 0.7205(15) 0.0256(4) 0.076(3) Uani 0.49 1 d PDU A 2 H89C H 0.3619 0.7086 0.0407 0.091 Uiso 0.493(4) 1 calc PR A 2 H89D H 0.2876 0.7753 0.0240 0.091 Uiso 0.493(4) 1 calc PR A 2 C90A C 0.319(2) 0.6881(18) -0.0049(6) 0.062(3) Uani 0.49 1 d PDU A 2 H90C H 0.3378 0.7277 -0.0194 0.074 Uiso 0.493(4) 1 calc PR A 2 H90D H 0.3879 0.6527 -0.0029 0.074 Uiso 0.493(4) 1 calc PR A 2 C91A C 0.201(2) 0.6492(16) -0.0149(6) 0.065(3) Uani 0.49 1 d PDU A 2 H91C H 0.1588 0.6762 -0.0321 0.078 Uiso 0.493(4) 1 calc PR A 2 H91D H 0.2182 0.5981 -0.0217 0.078 Uiso 0.493(4) 1 calc PR A 2 C92A C 0.122(2) 0.6466(15) 0.0114(5) 0.074(3) Uani 0.49 1 d PDU A 2 H92C H 0.0402 0.6668 0.0052 0.089 Uiso 0.493(4) 1 calc PR A 2 H92D H 0.1122 0.5946 0.0181 0.089 Uiso 0.493(4) 1 calc PR A 2 O3A O -0.272(2) 0.5466(10) 0.1938(4) 0.0567(15) Uani 0.49 1 d PDU A 2 C72A C -0.1923(14) 0.4895(7) 0.1823(3) 0.070(3) Uani 0.49 1 d PDU A 2 H72C H -0.1071 0.5072 0.1833 0.084 Uiso 0.493(4) 1 calc PR A 2 H72D H -0.2186 0.4771 0.1610 0.084 Uiso 0.493(4) 1 calc PR A 2 C69A C -0.2513(15) 0.5433(9) 0.2269(4) 0.059(3) Uani 0.49 1 d PDU A 2 H69C H -0.3219 0.5626 0.2370 0.070 Uiso 0.493(4) 1 calc PR A 2 H69D H -0.1769 0.5706 0.2343 0.070 Uiso 0.493(4) 1 calc PR A 2 C71A C -0.204(2) 0.4212(9) 0.2028(3) 0.083(3) Uani 0.49 1 d PDU A 2 H71C H -0.2683 0.3869 0.1947 0.100 Uiso 0.493(4) 1 calc PR A 2 H71D H -0.1257 0.3939 0.2061 0.100 Uiso 0.493(4) 1 calc PR A 2 C70A C -0.237(3) 0.4601(10) 0.2309(4) 0.063(3) Uani 0.49 1 d PDU A 2 H70C H -0.1729 0.4503 0.2474 0.076 Uiso 0.493(4) 1 calc PR A 2 H70D H -0.3140 0.4391 0.2371 0.076 Uiso 0.493(4) 1 calc PR A 2 H100 H 0.209(4) 0.224(2) 0.0319(8) 0.019(12) Uiso 1 1 d . . . H101 H 0.252(4) 0.222(2) 0.1692(9) 0.035(15) Uiso 1 1 d . . . H102 H 0.166(4) 0.019(2) 0.1129(8) 0.028(15) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Na1 0.0460(13) 0.0452(12) 0.0482(11) -0.0014(9) 0.0056(9) -0.0002(10) Mg1 0.0341(10) 0.0328(9) 0.0323(8) 0.0003(7) 0.0033(7) -0.0017(7) Si1 0.0324(8) 0.0275(7) 0.0309(7) -0.0005(6) 0.0027(6) 0.0004(6) O1 0.036(2) 0.0347(19) 0.0367(17) -0.0038(15) 0.0030(14) 0.0004(15) O2 0.045(2) 0.039(2) 0.069(2) -0.0005(18) 0.0006(19) 0.0001(18) O3 0.082(4) 0.051(2) 0.0373(18) -0.0005(17) 0.007(2) 0.021(2) O4 0.059(3) 0.040(2) 0.067(2) -0.0093(18) 0.021(2) -0.0060(19) O5 0.059(3) 0.040(2) 0.064(2) 0.0169(18) -0.006(2) -0.0132(19) O6 0.055(5) 0.051(5) 0.058(7) -0.005(5) -0.009(6) 0.001(4) O7 0.056(7) 0.080(9) 0.061(6) -0.012(5) 0.019(4) -0.014(5) O8 0.069(7) 0.107(6) 0.093(3) -0.018(4) 0.027(4) -0.006(5) N1 0.033(2) 0.030(2) 0.032(2) 0.0018(18) 0.0037(18) -0.0080(19) N2 0.031(2) 0.025(2) 0.0269(18) -0.0027(16) 0.0050(16) 0.0020(17) N3 0.044(3) 0.031(3) 0.036(2) -0.003(2) 0.000(2) 0.004(2) N4 0.047(3) 0.033(2) 0.023(2) 0.002(2) 0.0025(19) -0.001(2) C1 0.032(3) 0.041(3) 0.030(2) 0.001(2) 0.000(2) -0.001(2) C2 0.036(3) 0.044(3) 0.030(2) 0.002(2) 0.007(2) -0.003(2) C3 0.057(4) 0.051(4) 0.026(2) -0.001(2) -0.001(2) -0.013(3) C4 0.056(4) 0.067(4) 0.042(3) 0.016(3) 0.002(3) -0.016(3) C5 0.062(4) 0.039(3) 0.039(3) 0.008(2) -0.007(3) -0.016(3) C6 0.045(3) 0.033(3) 0.032(2) 0.002(2) -0.002(2) -0.004(2) C7 0.061(4) 0.037(3) 0.030(2) 0.003(2) 0.003(2) 0.006(3) C8 0.092(5) 0.050(4) 0.039(3) -0.002(3) 0.023(3) 0.019(3) C9 0.067(4) 0.040(3) 0.053(3) -0.001(3) -0.007(3) -0.012(3) C10 0.047(3) 0.031(3) 0.051(3) -0.003(2) 0.007(3) -0.006(3) C11 0.085(5) 0.031(3) 0.065(3) -0.008(3) 0.007(3) -0.013(3) C12 0.057(4) 0.046(4) 0.078(4) 0.001(3) 0.011(3) 0.006(3) C13 0.041(3) 0.024(3) 0.027(2) 0.003(2) -0.001(2) -0.006(2) C14 0.044(3) 0.035(3) 0.033(3) -0.001(2) 0.003(2) 0.002(2) C15 0.028(3) 0.053(3) 0.051(3) -0.009(3) 0.005(2) 0.002(3) C16 0.050(4) 0.041(3) 0.054(3) -0.011(3) 0.009(3) 0.004(3) C17 0.050(4) 0.036(3) 0.043(3) -0.010(2) 0.006(3) -0.004(3) C18 0.042(3) 0.033(3) 0.035(2) 0.000(2) 0.011(2) -0.004(2) C19 0.038(3) 0.024(3) 0.034(2) 0.003(2) 0.003(2) 0.002(2) C20 0.044(3) 0.032(3) 0.039(3) 0.001(2) -0.002(2) -0.005(2) C21 0.037(3) 0.038(3) 0.050(3) -0.002(2) 0.006(2) -0.007(2) C22 0.031(3) 0.045(3) 0.047(3) -0.006(2) -0.001(2) -0.003(2) C23 0.039(3) 0.052(3) 0.037(3) -0.003(2) 0.002(2) -0.004(3) C24 0.038(3) 0.033(3) 0.039(3) 0.002(2) 0.007(2) -0.006(2) C25 0.037(3) 0.028(3) 0.025(2) 0.0003(19) 0.003(2) 0.005(2) C26 0.032(3) 0.033(3) 0.030(2) -0.004(2) 0.001(2) 0.001(2) C27 0.041(3) 0.036(3) 0.034(3) -0.003(2) 0.006(2) -0.001(2) C28 0.054(4) 0.035(3) 0.031(2) -0.009(2) 0.007(2) -0.001(3) C29 0.035(3) 0.034(3) 0.037(3) -0.001(2) -0.002(2) 0.007(2) C30 0.043(3) 0.025(2) 0.030(2) -0.006(2) 0.002(2) 0.001(2) C31 0.043(3) 0.030(3) 0.029(2) -0.002(2) 0.001(2) 0.004(2) C32 0.029(3) 0.042(3) 0.053(3) -0.013(2) 0.009(2) -0.007(2) C33 0.037(3) 0.039(3) 0.048(3) 0.000(2) -0.001(2) 0.002(2) C34 0.041(3) 0.026(3) 0.042(3) 0.000(2) 0.004(2) -0.002(2) C35 0.042(3) 0.043(3) 0.047(3) -0.004(2) 0.004(2) -0.004(3) C36 0.035(3) 0.040(3) 0.057(3) -0.006(3) 0.003(2) 0.008(2) C37 0.036(3) 0.045(3) 0.023(2) -0.006(2) 0.008(2) -0.010(2) C38 0.045(3) 0.050(3) 0.034(3) -0.002(2) 0.001(2) -0.003(3) C39 0.043(3) 0.060(4) 0.038(3) -0.007(3) -0.003(2) -0.006(3) C40 0.035(3) 0.067(4) 0.055(3) 0.005(3) -0.008(3) -0.007(3) C41 0.062(4) 0.056(4) 0.030(3) -0.011(2) -0.005(3) -0.021(3) C42 0.048(3) 0.039(3) 0.027(2) -0.002(2) 0.008(2) -0.007(3) C43 0.045(3) 0.045(3) 0.040(3) -0.001(2) -0.001(2) 0.000(3) C44 0.053(4) 0.055(4) 0.055(3) -0.013(3) 0.006(3) -0.005(3) C45 0.077(5) 0.038(3) 0.059(3) -0.001(3) -0.009(3) -0.002(3) C46 0.060(4) 0.034(3) 0.038(3) -0.008(2) 0.000(3) -0.013(3) C47 0.080(5) 0.045(4) 0.060(3) -0.006(3) 0.002(3) -0.015(3) C48 0.058(4) 0.049(3) 0.053(3) -0.009(3) 0.006(3) 0.000(3) C49 0.041(3) 0.033(3) 0.033(3) -0.002(2) -0.006(2) -0.004(2) C50 0.043(3) 0.033(3) 0.036(3) 0.003(2) -0.002(2) 0.000(2) C51 0.051(4) 0.047(3) 0.039(3) 0.013(2) 0.012(2) 0.000(3) C52 0.052(4) 0.042(3) 0.061(3) 0.020(3) 0.003(3) 0.004(3) C53 0.058(4) 0.036(3) 0.054(3) 0.003(3) 0.010(3) 0.001(3) C54 0.046(3) 0.026(3) 0.040(3) 0.000(2) 0.005(2) -0.001(2) C55 0.054(4) 0.046(3) 0.031(3) 0.005(2) 0.010(2) 0.004(3) C56 0.059(4) 0.059(4) 0.063(3) -0.004(3) 0.014(3) 0.003(3) C57 0.069(4) 0.071(4) 0.044(3) -0.014(3) 0.015(3) 0.001(3) C58 0.045(3) 0.031(3) 0.046(3) 0.000(2) 0.004(2) 0.011(2) C59 0.062(4) 0.058(4) 0.038(3) -0.002(3) -0.001(3) 0.000(3) C60 0.053(4) 0.052(4) 0.060(3) 0.004(3) 0.016(3) 0.010(3) C61 0.037(3) 0.047(3) 0.048(3) -0.006(2) 0.006(2) -0.004(3) C62 0.034(3) 0.049(3) 0.057(3) -0.002(3) 0.015(3) 0.008(3) C63 0.040(3) 0.048(3) 0.057(3) -0.011(3) 0.017(3) 0.006(3) C64 0.047(3) 0.032(3) 0.041(3) -0.009(2) 0.007(2) 0.008(2) C65 0.091(6) 0.042(4) 0.139(6) 0.007(4) -0.033(5) -0.007(4) C66 0.081(6) 0.090(6) 0.101(5) 0.006(4) 0.002(4) -0.043(5) C67 0.056(5) 0.050(4) 0.145(6) -0.030(4) -0.010(4) 0.002(3) C68 0.049(4) 0.054(4) 0.061(3) 0.009(3) 0.001(3) 0.007(3) C69 0.094(9) 0.049(5) 0.033(4) 0.002(3) 0.011(6) 0.015(6) C70 0.099(5) 0.054(4) 0.034(6) -0.002(4) -0.005(6) 0.016(4) C71 0.140(7) 0.060(5) 0.049(7) -0.011(5) 0.009(6) 0.036(5) C72 0.108(8) 0.054(5) 0.049(3) -0.005(4) 0.017(6) 0.020(5) C73 0.056(4) 0.058(4) 0.060(3) -0.012(3) 0.021(3) -0.005(3) C74 0.070(4) 0.062(4) 0.051(3) 0.007(3) 0.020(3) 0.001(3) C75 0.114(6) 0.054(4) 0.064(4) -0.002(3) 0.028(4) 0.009(4) C76 0.092(5) 0.045(4) 0.065(4) -0.011(3) 0.022(3) -0.008(3) C77 0.047(4) 0.061(4) 0.063(3) 0.014(3) -0.007(3) -0.014(3) C78 0.063(5) 0.048(4) 0.098(5) 0.018(3) -0.020(4) -0.007(3) C79 0.059(4) 0.053(4) 0.066(4) 0.014(3) -0.004(3) -0.016(3) C80 0.054(4) 0.044(3) 0.082(4) 0.016(3) -0.002(3) -0.007(3) C81 0.061(9) 0.060(5) 0.052(4) -0.008(4) -0.013(7) 0.006(6) C82 0.063(9) 0.065(6) 0.060(4) 0.003(4) -0.015(7) 0.002(7) C83 0.063(7) 0.070(8) 0.094(7) -0.008(6) -0.016(6) 0.016(6) C84 0.068(6) 0.063(5) 0.087(5) -0.018(4) -0.019(4) 0.025(4) C85 0.072(5) 0.061(9) 0.048(4) -0.002(6) 0.002(3) 0.024(5) C86 0.068(5) 0.077(7) 0.052(4) 0.005(5) 0.010(3) 0.041(6) C87 0.096(6) 0.090(8) 0.087(6) -0.002(6) 0.038(4) 0.012(6) C88 0.074(6) 0.092(7) 0.075(5) -0.010(5) 0.030(4) 0.001(5) C89 0.064(6) 0.081(6) 0.084(8) -0.019(5) 0.011(6) -0.012(4) C90 0.054(7) 0.067(7) 0.065(7) -0.007(5) 0.007(6) -0.019(5) C91 0.062(8) 0.073(8) 0.061(4) 0.010(5) 0.007(5) -0.031(5) C92 0.067(5) 0.074(8) 0.083(5) -0.006(5) 0.018(4) -0.015(5) O7A 0.056(7) 0.080(9) 0.061(6) -0.012(5) 0.019(4) -0.014(5) C85A 0.074(6) 0.092(7) 0.075(5) -0.010(5) 0.030(4) 0.001(5) C86A 0.096(6) 0.090(8) 0.087(6) -0.002(6) 0.038(4) 0.012(6) C87A 0.068(5) 0.077(7) 0.052(4) 0.005(5) 0.010(3) 0.041(6) C88A 0.072(5) 0.061(9) 0.048(4) -0.002(6) 0.002(3) 0.024(5) O6A 0.055(5) 0.051(5) 0.058(7) -0.005(5) -0.009(6) 0.001(4) C81A 0.061(9) 0.060(5) 0.052(4) -0.008(4) -0.013(7) 0.006(6) C82A 0.063(9) 0.065(6) 0.060(4) 0.003(4) -0.015(7) 0.002(7) C84A 0.068(6) 0.063(5) 0.087(5) -0.018(4) -0.019(4) 0.025(4) C83A 0.063(7) 0.070(8) 0.094(7) -0.008(6) -0.016(6) 0.016(6) O8A 0.069(7) 0.107(6) 0.093(3) -0.018(4) 0.027(4) -0.006(5) C89A 0.064(6) 0.081(6) 0.084(8) -0.019(5) 0.011(6) -0.012(4) C90A 0.054(7) 0.067(7) 0.065(7) -0.007(5) 0.007(6) -0.019(5) C91A 0.062(8) 0.073(8) 0.061(4) 0.010(5) 0.007(5) -0.031(5) C92A 0.067(5) 0.074(8) 0.083(5) -0.006(5) 0.018(4) -0.015(5) O3A 0.082(4) 0.051(2) 0.0373(18) -0.0005(17) 0.007(2) 0.021(2) C72A 0.108(8) 0.054(5) 0.049(3) -0.005(4) 0.017(6) 0.020(5) C69A 0.094(9) 0.049(5) 0.033(4) 0.002(3) 0.011(6) 0.015(6) C71A 0.140(7) 0.060(5) 0.049(7) -0.011(5) 0.009(6) 0.036(5) C70A 0.099(5) 0.054(4) 0.034(6) -0.002(4) -0.005(6) 0.016(4) _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 Na1 O6 2.38(2) . ? Na1 O4 2.384(4) . ? Na1 O7 2.39(2) . ? Na1 O5 2.393(4) . ? Na1 O6A 2.407(19) . ? Na1 O7A 2.41(2) . ? Na1 O3 2.42(2) . ? Na1 O3A 2.43(2) . ? Na1 O2 2.459(4) . ? Na1 C72A 3.126(12) . ? Mg1 N4 2.013(4) . ? Mg1 N3 2.027(4) . ? Mg1 N2 2.108(3) . ? Mg1 O1 2.121(3) . ? Mg1 H101 2.37(4) . ? Mg1 H102 2.23(4) . ? Si1 N2 1.697(4) . ? Si1 N1 1.760(4) . ? Si1 C13 1.885(5) . ? Si1 C19 1.892(5) . ? O1 C64 1.457(5) . ? O1 C61 1.477(5) . ? O2 C68 1.416(5) . ? O2 C65 1.423(6) . ? O3 C69 1.468(9) . ? O3 C72 1.469(10) . ? O4 C73 1.429(6) . ? O4 C76 1.445(6) . ? O5 C80 1.425(6) . ? O5 C77 1.425(6) . ? O6 C84 1.42(2) . ? O6 C81 1.43(3) . ? O7 C88 1.41(3) . ? O7 C85 1.44(3) . ? O8 C92 1.459(9) . ? O8 C89 1.472(9) . ? N1 C1 1.416(5) . ? N1 H100 0.85(4) . ? N2 C25 1.427(5) . ? N3 C37 1.386(6) . ? N3 H101 0.78(4) . ? N4 C49 1.388(5) . ? N4 H102 0.73(4) . ? C1 C6 1.415(6) . ? C1 C2 1.429(6) . ? C2 C3 1.383(6) . ? C2 C7 1.522(6) . ? C3 C4 1.381(7) . ? C3 H3A 0.9500 . ? C4 C5 1.365(7) . ? C4 H4A 0.9500 . ? C5 C6 1.385(6) . ? C5 H5A 0.9500 . ? C6 C10 1.493(6) . ? C7 C8 1.520(7) . ? C7 C9 1.543(7) . ? C7 H7A 1.0000 . ? 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 C11 1.514(6) . ? C10 C12 1.522(7) . ? C10 H10A 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C18 1.398(5) . ? C13 C14 1.400(6) . ? C14 C15 1.383(6) . ? C14 H14A 0.9500 . ? C15 C16 1.381(6) . ? C15 H15A 0.9500 . ? C16 C17 1.356(7) . ? C16 H16A 0.9500 . ? C17 C18 1.388(6) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.387(6) . ? C19 C24 1.404(5) . ? C20 C21 1.379(6) . ? C20 H20A 0.9500 . ? C21 C22 1.394(6) . ? C21 H21A 0.9500 . ? C22 C23 1.365(6) . ? C22 H22A 0.9500 . ? C23 C24 1.393(6) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C26 1.417(6) . ? C25 C30 1.436(6) . ? C26 C27 1.400(6) . ? C26 C31 1.502(6) . ? C27 C28 1.365(6) . ? C27 H27A 0.9500 . ? C28 C29 1.386(6) . ? C28 H28A 0.9500 . ? C29 C30 1.388(5) . ? C29 H29A 0.9500 . ? C30 C34 1.496(6) . ? C31 C32 1.533(6) . ? C31 C33 1.535(6) . ? C31 H31A 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C36 1.528(6) . ? C34 C35 1.540(6) . ? C34 H34A 1.0000 . ? 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 C42 1.416(6) . ? C37 C38 1.421(6) . ? C38 C39 1.375(6) . ? C38 C43 1.518(6) . ? C39 C40 1.387(7) . ? C39 H39A 0.9500 . ? C40 C41 1.368(7) . ? C40 H40A 0.9500 . ? C41 C42 1.386(7) . ? C41 H41A 0.9500 . ? C42 C46 1.516(7) . ? C43 C44 1.515(6) . ? C43 C45 1.534(6) . ? C43 H43A 1.0000 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.528(6) . ? C46 C48 1.547(7) . ? C46 H46A 1.0000 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.420(6) . ? C49 C54 1.439(6) . ? C50 C51 1.391(6) . ? C50 C55 1.521(6) . ? C51 C52 1.371(7) . ? C51 H51A 0.9500 . ? C52 C53 1.396(6) . ? C52 H52A 0.9500 . ? C53 C54 1.373(6) . ? C53 H53A 0.9500 . ? C54 C58 1.511(6) . ? C55 C56 1.526(7) . ? C55 C57 1.528(6) . ? C55 H55A 1.0000 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 C60 1.502(6) . ? C58 C59 1.544(6) . ? C58 H58A 1.0000 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.510(6) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.530(6) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.512(6) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.437(9) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.459(8) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.521(8) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.516(9) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.507(9) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.545(9) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.505(6) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.512(8) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.510(8) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.502(7) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.471(8) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.523(6) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C82 1.54(3) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.48(5) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.48(3) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C86 1.50(3) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 C87 1.56(2) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C88 1.601(18) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C90 1.516(9) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 C91 1.522(9) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 C92 1.514(9) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? O7A C88A 1.43(3) . ? O7A C85A 1.45(3) . ? C85A C86A 1.411(18) . ? C85A H85C 0.9900 . ? C85A H85D 0.9900 . ? C86A C87A 1.49(2) . ? C86A H86C 0.9900 . ? C86A H86D 0.9900 . ? C87A C88A 1.63(3) . ? C87A H87C 0.9900 . ? C87A H87D 0.9900 . ? C88A H88C 0.9900 . ? C88A H88D 0.9900 . ? O6A C84A 1.41(2) . ? O6A C81A 1.42(3) . ? C81A C82A 1.49(3) . ? C81A H81C 0.9900 . ? C81A H81D 0.9900 . ? C82A C83A 1.54(4) . ? C82A H82C 0.9900 . ? C82A H82D 0.9900 . ? C84A C83A 1.33(3) . ? C84A H84C 0.9900 . ? C84A H84D 0.9900 . ? C83A H83C 0.9900 . ? C83A H83D 0.9900 . ? O8A C92A 1.459(9) . ? O8A C89A 1.468(9) . ? C89A C90A 1.520(9) . ? C89A H89C 0.9900 . ? C89A H89D 0.9900 . ? C90A C91A 1.514(9) . ? C90A H90C 0.9900 . ? C90A H90D 0.9900 . ? C91A C92A 1.512(9) . ? C91A H91C 0.9900 . ? C91A H91D 0.9900 . ? C92A H92C 0.9900 . ? C92A H92D 0.9900 . ? O3A C69A 1.466(9) . ? O3A C72A 1.466(9) . ? C72A C71A 1.540(9) . ? C72A H72C 0.9900 . ? C72A H72D 0.9900 . ? C69A C70A 1.518(9) . ? C69A H69C 0.9900 . ? C69A H69D 0.9900 . ? C71A C70A 1.499(8) . ? C71A H71C 0.9900 . ? C71A H71D 0.9900 . ? C70A H70C 0.9900 . ? C70A H70D 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 O6 Na1 O4 112.9(4) . . ? O6 Na1 O7 82.5(6) . . ? O4 Na1 O7 159.4(4) . . ? O6 Na1 O5 84.6(4) . . ? O4 Na1 O5 82.50(14) . . ? O7 Na1 O5 85.6(5) . . ? O6 Na1 O6A 13.1(5) . . ? O4 Na1 O6A 105.2(4) . . ? O7 Na1 O6A 92.3(6) . . ? O5 Na1 O6A 94.0(4) . . ? O6 Na1 O7A 74.3(6) . . ? O4 Na1 O7A 171.7(4) . . ? O7 Na1 O7A 12.6(7) . . ? O5 Na1 O7A 94.3(5) . . ? O6A Na1 O7A 82.6(6) . . ? O6 Na1 O3 87.6(6) . . ? O4 Na1 O3 88.0(4) . . ? O7 Na1 O3 106.9(6) . . ? O5 Na1 O3 164.3(4) . . ? O6A Na1 O3 76.4(7) . . ? O7A Na1 O3 96.7(6) . . ? O6 Na1 O3A 91.0(6) . . ? O4 Na1 O3A 85.2(4) . . ? O7 Na1 O3A 109.0(6) . . ? O5 Na1 O3A 164.2(4) . . ? O6A Na1 O3A 79.6(7) . . ? O7A Na1 O3A 99.2(6) . . ? O3 Na1 O3A 3.8(9) . . ? O6 Na1 O2 161.6(5) . . ? O4 Na1 O2 83.87(13) . . ? O7 Na1 O2 83.3(5) . . ? O5 Na1 O2 106.04(13) . . ? O6A Na1 O2 159.0(5) . . ? O7A Na1 O2 89.7(5) . . ? O3 Na1 O2 85.3(5) . . ? O3A Na1 O2 82.5(5) . . ? O6 Na1 C72A 78.3(5) . . ? O4 Na1 C72A 112.2(3) . . ? O7 Na1 C72A 83.6(5) . . ? O5 Na1 C72A 160.8(3) . . ? O6A Na1 C72A 70.7(5) . . ? O7A Na1 C72A 72.8(5) . . ? O3 Na1 C72A 24.1(5) . . ? O3A Na1 C72A 27.1(3) . . ? O2 Na1 C72A 88.4(3) . . ? N4 Mg1 N3 124.54(18) . . ? N4 Mg1 N2 106.66(16) . . ? N3 Mg1 N2 118.60(17) . . ? N4 Mg1 O1 99.23(16) . . ? N3 Mg1 O1 92.34(16) . . ? N2 Mg1 O1 111.91(14) . . ? N4 Mg1 H101 136.7(11) . . ? N3 Mg1 H101 18.4(11) . . ? N2 Mg1 H101 114.8(11) . . ? O1 Mg1 H101 77.1(12) . . ? N4 Mg1 H102 18.9(10) . . ? N3 Mg1 H102 139.1(10) . . ? N2 Mg1 H102 87.8(10) . . ? O1 Mg1 H102 106.7(12) . . ? H101 Mg1 H102 154.4(14) . . ? N2 Si1 N1 107.40(18) . . ? N2 Si1 C13 107.39(18) . . ? N1 Si1 C13 109.54(18) . . ? N2 Si1 C19 117.88(18) . . ? N1 Si1 C19 111.26(19) . . ? C13 Si1 C19 103.08(19) . . ? C64 O1 C61 109.1(3) . . ? C64 O1 Mg1 125.3(3) . . ? C61 O1 Mg1 123.6(3) . . ? C68 O2 C65 105.9(4) . . ? C68 O2 Na1 123.5(3) . . ? C65 O2 Na1 130.6(3) . . ? C69 O3 C72 98.3(15) . . ? C69 O3 Na1 132.7(11) . . ? C72 O3 Na1 126.8(11) . . ? C73 O4 C76 107.8(4) . . ? C73 O4 Na1 123.6(3) . . ? C76 O4 Na1 128.6(3) . . ? C80 O5 C77 108.8(4) . . ? C80 O5 Na1 132.2(3) . . ? C77 O5 Na1 119.1(3) . . ? C84 O6 C81 109.0(15) . . ? C84 O6 Na1 139.3(11) . . ? C81 O6 Na1 110.5(13) . . ? C88 O7 C85 111.9(18) . . ? C88 O7 Na1 119.6(14) . . ? C85 O7 Na1 126.1(17) . . ? C92 O8 C89 94(2) . . ? C1 N1 Si1 137.9(3) . . ? C1 N1 H100 111(3) . . ? Si1 N1 H100 109(2) . . ? C25 N2 Si1 119.5(3) . . ? C25 N2 Mg1 118.3(3) . . ? Si1 N2 Mg1 122.19(18) . . ? C37 N3 Mg1 147.6(4) . . ? C37 N3 H101 103(3) . . ? Mg1 N3 H101 106(3) . . ? C49 N4 Mg1 137.8(3) . . ? C49 N4 H102 113(4) . . ? Mg1 N4 H102 98(4) . . ? C6 C1 N1 121.2(4) . . ? C6 C1 C2 119.6(4) . . ? N1 C1 C2 119.2(4) . . ? C3 C2 C1 118.4(4) . . ? C3 C2 C7 119.6(4) . . ? C1 C2 C7 121.9(4) . . ? C4 C3 C2 121.4(5) . . ? C4 C3 H3A 119.3 . . ? C2 C3 H3A 119.3 . . ? C5 C4 C3 119.8(5) . . ? C5 C4 H4A 120.1 . . ? C3 C4 H4A 120.1 . . ? C4 C5 C6 122.1(5) . . ? C4 C5 H5A 119.0 . . ? C6 C5 H5A 119.0 . . ? C5 C6 C1 118.3(4) . . ? C5 C6 C10 121.3(4) . . ? C1 C6 C10 120.2(4) . . ? C8 C7 C2 114.0(5) . . ? C8 C7 C9 111.2(4) . . ? C2 C7 C9 108.7(4) . . ? C8 C7 H7A 107.6 . . ? C2 C7 H7A 107.6 . . ? C9 C7 H7A 107.6 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 C11 115.0(4) . . ? C6 C10 C12 109.8(4) . . ? C11 C10 C12 110.2(4) . . ? C6 C10 H10A 107.1 . . ? C11 C10 H10A 107.1 . . ? C12 C10 H10A 107.1 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C18 C13 C14 115.7(4) . . ? C18 C13 Si1 125.9(4) . . ? C14 C13 Si1 118.3(3) . . ? C15 C14 C13 121.8(4) . . ? C15 C14 H14A 119.1 . . ? C13 C14 H14A 119.1 . . ? C16 C15 C14 120.0(5) . . ? C16 C15 H15A 120.0 . . ? C14 C15 H15A 120.0 . . ? C17 C16 C15 120.2(5) . . ? C17 C16 H16A 119.9 . . ? C15 C16 H16A 119.9 . . ? C16 C17 C18 119.6(5) . . ? C16 C17 H17A 120.2 . . ? C18 C17 H17A 120.2 . . ? C17 C18 C13 122.6(5) . . ? C17 C18 H18A 118.7 . . ? C13 C18 H18A 118.7 . . ? C20 C19 C24 117.0(4) . . ? C20 C19 Si1 127.0(3) . . ? C24 C19 Si1 115.8(3) . . ? C21 C20 C19 121.9(4) . . ? C21 C20 H20A 119.1 . . ? C19 C20 H20A 119.1 . . ? C20 C21 C22 119.9(5) . . ? C20 C21 H21A 120.0 . . ? C22 C21 H21A 120.0 . . ? C23 C22 C21 119.6(5) . . ? C23 C22 H22A 120.2 . . ? C21 C22 H22A 120.2 . . ? C22 C23 C24 120.1(4) . . ? C22 C23 H23A 119.9 . . ? C24 C23 H23A 119.9 . . ? C23 C24 C19 121.3(4) . . ? C23 C24 H24A 119.3 . . ? C19 C24 H24A 119.3 . . ? C26 C25 N2 119.7(4) . . ? C26 C25 C30 117.5(4) . . ? N2 C25 C30 122.8(4) . . ? C27 C26 C25 119.8(4) . . ? C27 C26 C31 118.3(4) . . ? C25 C26 C31 121.9(4) . . ? C28 C27 C26 122.4(5) . . ? C28 C27 H27A 118.8 . . ? C26 C27 H27A 118.8 . . ? C27 C28 C29 118.5(4) . . ? C27 C28 H28A 120.7 . . ? C29 C28 H28A 120.7 . . ? C28 C29 C30 122.1(4) . . ? C28 C29 H29A 118.9 . . ? C30 C29 H29A 118.9 . . ? C29 C30 C25 119.6(4) . . ? C29 C30 C34 118.4(4) . . ? C25 C30 C34 121.9(4) . . ? C26 C31 C32 113.6(4) . . ? C26 C31 C33 112.3(4) . . ? C32 C31 C33 108.6(4) . . ? C26 C31 H31A 107.3 . . ? C32 C31 H31A 107.3 . . ? C33 C31 H31A 107.3 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C30 C34 C36 112.3(4) . . ? C30 C34 C35 110.9(4) . . ? C36 C34 C35 106.7(4) . . ? C30 C34 H34A 109.0 . . ? C36 C34 H34A 109.0 . . ? C35 C34 H34A 109.0 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N3 C37 C42 124.0(5) . . ? N3 C37 C38 118.8(4) . . ? C42 C37 C38 117.2(4) . . ? C39 C38 C37 119.4(5) . . ? C39 C38 C43 120.4(5) . . ? C37 C38 C43 120.1(4) . . ? C38 C39 C40 123.0(5) . . ? C38 C39 H39A 118.5 . . ? C40 C39 H39A 118.5 . . ? C41 C40 C39 117.6(5) . . ? C41 C40 H40A 121.2 . . ? C39 C40 H40A 121.2 . . ? C40 C41 C42 121.9(5) . . ? C40 C41 H41A 119.0 . . ? C42 C41 H41A 119.0 . . ? C41 C42 C37 120.6(5) . . ? C41 C42 C46 120.3(4) . . ? C37 C42 C46 119.1(4) . . ? C44 C43 C38 110.8(4) . . ? C44 C43 C45 108.9(4) . . ? C38 C43 C45 114.4(4) . . ? C44 C43 H43A 107.5 . . ? C38 C43 H43A 107.5 . . ? C45 C43 H43A 107.5 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C42 C46 C47 115.9(5) . . ? C42 C46 C48 111.8(4) . . ? C47 C46 C48 108.2(4) . . ? C42 C46 H46A 106.8 . . ? C47 C46 H46A 106.8 . . ? C48 C46 H46A 106.8 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N4 C49 C50 120.2(4) . . ? N4 C49 C54 121.3(4) . . ? C50 C49 C54 118.4(4) . . ? C51 C50 C49 119.6(4) . . ? C51 C50 C55 117.7(4) . . ? C49 C50 C55 122.6(4) . . ? C52 C51 C50 121.8(4) . . ? C52 C51 H51A 119.1 . . ? C50 C51 H51A 119.1 . . ? C51 C52 C53 118.9(5) . . ? C51 C52 H52A 120.6 . . ? C53 C52 H52A 120.6 . . ? C54 C53 C52 122.4(5) . . ? C54 C53 H53A 118.8 . . ? C52 C53 H53A 118.8 . . ? C53 C54 C49 118.9(4) . . ? C53 C54 C58 120.2(4) . . ? C49 C54 C58 120.9(4) . . ? C50 C55 C56 111.8(4) . . ? C50 C55 C57 113.3(4) . . ? C56 C55 C57 109.2(4) . . ? C50 C55 H55A 107.4 . . ? C56 C55 H55A 107.4 . . ? C57 C55 H55A 107.4 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C60 C58 C54 114.7(4) . . ? C60 C58 C59 108.3(4) . . ? C54 C58 C59 110.6(4) . . ? C60 C58 H58A 107.7 . . ? C54 C58 H58A 107.7 . . ? C59 C58 H58A 107.7 . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C58 C60 H60A 109.5 . . ? C58 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C58 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? O1 C61 C62 104.8(3) . . ? O1 C61 H61A 110.8 . . ? C62 C61 H61A 110.8 . . ? O1 C61 H61B 110.8 . . ? C62 C61 H61B 110.8 . . ? H61A C61 H61B 108.9 . . ? C61 C62 C63 102.5(4) . . ? C61 C62 H62A 111.3 . . ? C63 C62 H62A 111.3 . . ? C61 C62 H62B 111.3 . . ? C63 C62 H62B 111.3 . . ? H62A C62 H62B 109.2 . . ? C64 C63 C62 102.4(4) . . ? C64 C63 H63A 111.3 . . ? C62 C63 H63A 111.3 . . ? C64 C63 H63B 111.3 . . ? C62 C63 H63B 111.3 . . ? H63A C63 H63B 109.2 . . ? O1 C64 C63 106.1(4) . . ? O1 C64 H64A 110.5 . . ? C63 C64 H64A 110.5 . . ? O1 C64 H64B 110.5 . . ? C63 C64 H64B 110.5 . . ? H64A C64 H64B 108.7 . . ? O2 C65 C66 106.6(6) . . ? O2 C65 H65A 110.4 . . ? C66 C65 H65A 110.4 . . ? O2 C65 H65B 110.4 . . ? C66 C65 H65B 110.4 . . ? H65A C65 H65B 108.6 . . ? C65 C66 C67 105.2(6) . . ? C65 C66 H66A 110.7 . . ? C67 C66 H66A 110.7 . . ? C65 C66 H66B 110.7 . . ? C67 C66 H66B 110.7 . . ? H66A C66 H66B 108.8 . . ? C66 C67 C68 105.2(5) . . ? C66 C67 H67A 110.7 . . ? C68 C67 H67A 110.7 . . ? C66 C67 H67B 110.7 . . ? C68 C67 H67B 110.7 . . ? H67A C67 H67B 108.8 . . ? O2 C68 C67 105.8(5) . . ? O2 C68 H68A 110.6 . . ? C67 C68 H68A 110.6 . . ? O2 C68 H68B 110.6 . . ? C67 C68 H68B 110.6 . . ? H68A C68 H68B 108.7 . . ? O3 C69 C70 109.2(16) . . ? O3 C69 H69A 109.8 . . ? C70 C69 H69A 109.8 . . ? O3 C69 H69B 109.8 . . ? C70 C69 H69B 109.8 . . ? H69A C69 H69B 108.3 . . ? C71 C70 C69 99.2(13) . . ? C71 C70 H70A 111.9 . . ? C69 C70 H70A 111.9 . . ? C71 C70 H70B 111.9 . . ? C69 C70 H70B 111.9 . . ? H70A C70 H70B 109.6 . . ? C70 C71 C72 106.0(13) . . ? C70 C71 H71A 110.5 . . ? C72 C71 H71A 110.5 . . ? C70 C71 H71B 110.5 . . ? C72 C71 H71B 110.5 . . ? H71A C71 H71B 108.7 . . ? O3 C72 C71 98.1(13) . . ? O3 C72 H72A 112.1 . . ? C71 C72 H72A 112.1 . . ? O3 C72 H72B 112.1 . . ? C71 C72 H72B 112.1 . . ? H72A C72 H72B 109.8 . . ? O4 C73 C74 104.5(4) . . ? O4 C73 H73A 110.8 . . ? C74 C73 H73A 110.8 . . ? O4 C73 H73B 110.8 . . ? C74 C73 H73B 110.8 . . ? H73A C73 H73B 108.9 . . ? C73 C74 C75 101.9(4) . . ? C73 C74 H74A 111.4 . . ? C75 C74 H74A 111.4 . . ? C73 C74 H74B 111.4 . . ? C75 C74 H74B 111.4 . . ? H74A C74 H74B 109.2 . . ? C76 C75 C74 104.9(5) . . ? C76 C75 H75A 110.8 . . ? C74 C75 H75A 110.8 . . ? C76 C75 H75B 110.8 . . ? C74 C75 H75B 110.8 . . ? H75A C75 H75B 108.8 . . ? O4 C76 C75 106.5(5) . . ? O4 C76 H76A 110.4 . . ? C75 C76 H76A 110.4 . . ? O4 C76 H76B 110.4 . . ? C75 C76 H76B 110.4 . . ? H76A C76 H76B 108.6 . . ? O5 C77 C78 106.0(4) . . ? O5 C77 H77A 110.5 . . ? C78 C77 H77A 110.5 . . ? O5 C77 H77B 110.5 . . ? C78 C77 H77B 110.5 . . ? H77A C77 H77B 108.7 . . ? C79 C78 C77 103.0(5) . . ? C79 C78 H78A 111.2 . . ? C77 C78 H78A 111.2 . . ? C79 C78 H78B 111.2 . . ? C77 C78 H78B 111.2 . . ? H78A C78 H78B 109.1 . . ? C78 C79 C80 101.2(5) . . ? C78 C79 H79A 111.5 . . ? C80 C79 H79A 111.5 . . ? C78 C79 H79B 111.5 . . ? C80 C79 H79B 111.5 . . ? H79A C79 H79B 109.4 . . ? O5 C80 C79 105.8(4) . . ? O5 C80 H80A 110.6 . . ? C79 C80 H80A 110.6 . . ? O5 C80 H80B 110.6 . . ? C79 C80 H80B 110.6 . . ? H80A C80 H80B 108.7 . . ? O6 C81 C82 105.6(18) . . ? O6 C81 H81A 110.6 . . ? C82 C81 H81A 110.6 . . ? O6 C81 H81B 110.6 . . ? C82 C81 H81B 110.6 . . ? H81A C81 H81B 108.8 . . ? C83 C82 C81 106(2) . . ? C83 C82 H82A 110.6 . . ? C81 C82 H82A 110.6 . . ? C83 C82 H82B 110.6 . . ? C81 C82 H82B 110.6 . . ? H82A C82 H82B 108.7 . . ? C84 C83 C82 107(2) . . ? C84 C83 H83A 110.4 . . ? C82 C83 H83A 110.4 . . ? C84 C83 H83B 110.4 . . ? C82 C83 H83B 110.4 . . ? H83A C83 H83B 108.6 . . ? O6 C84 C83 107.4(13) . . ? O6 C84 H84A 110.2 . . ? C83 C84 H84A 110.2 . . ? O6 C84 H84B 110.2 . . ? C83 C84 H84B 110.2 . . ? H84A C84 H84B 108.5 . . ? O7 C85 C86 105.1(17) . . ? O7 C85 H85A 110.7 . . ? C86 C85 H85A 110.7 . . ? O7 C85 H85B 110.7 . . ? C86 C85 H85B 110.7 . . ? H85A C85 H85B 108.8 . . ? C85 C86 C87 106.4(12) . . ? C85 C86 H86A 110.5 . . ? C87 C86 H86A 110.5 . . ? C85 C86 H86B 110.5 . . ? C87 C86 H86B 110.5 . . ? H86A C86 H86B 108.6 . . ? C86 C87 C88 98.9(12) . . ? C86 C87 H87A 112.0 . . ? C88 C87 H87A 112.0 . . ? C86 C87 H87B 112.0 . . ? C88 C87 H87B 112.0 . . ? H87A C87 H87B 109.7 . . ? O7 C88 C87 101.2(14) . . ? O7 C88 H88A 111.5 . . ? C87 C88 H88A 111.5 . . ? O7 C88 H88B 111.5 . . ? C87 C88 H88B 111.5 . . ? H88A C88 H88B 109.3 . . ? O8 C89 C90 100.6(18) . . ? O8 C89 H89A 111.7 . . ? C90 C89 H89A 111.7 . . ? O8 C89 H89B 111.7 . . ? C90 C89 H89B 111.7 . . ? H89A C89 H89B 109.4 . . ? C89 C90 C91 103.3(15) . . ? C89 C90 H90A 111.1 . . ? C91 C90 H90A 111.1 . . ? C89 C90 H90B 111.1 . . ? C91 C90 H90B 111.1 . . ? H90A C90 H90B 109.1 . . ? C92 C91 C90 100.2(18) . . ? C92 C91 H91A 111.7 . . ? C90 C91 H91A 111.7 . . ? C92 C91 H91B 111.7 . . ? C90 C91 H91B 111.7 . . ? H91A C91 H91B 109.5 . . ? O8 C92 C91 105(2) . . ? O8 C92 H92A 110.8 . . ? C91 C92 H92A 110.8 . . ? O8 C92 H92B 110.8 . . ? C91 C92 H92B 110.8 . . ? H92A C92 H92B 108.9 . . ? C88A O7A C85A 110.4(18) . . ? C88A O7A Na1 118.6(16) . . ? C85A O7A Na1 115.9(13) . . ? C86A C85A O7A 101.3(13) . . ? C86A C85A H85C 111.5 . . ? O7A C85A H85C 111.5 . . ? C86A C85A H85D 111.5 . . ? O7A C85A H85D 111.5 . . ? H85C C85A H85D 109.3 . . ? C85A C86A C87A 114.3(14) . . ? C85A C86A H86C 108.7 . . ? C87A C86A H86C 108.7 . . ? C85A C86A H86D 108.7 . . ? C87A C86A H86D 108.7 . . ? H86C C86A H86D 107.6 . . ? C86A C87A C88A 93.4(12) . . ? C86A C87A H87C 113.0 . . ? C88A C87A H87C 113.0 . . ? C86A C87A H87D 113.0 . . ? C88A C87A H87D 113.0 . . ? H87C C87A H87D 110.4 . . ? O7A C88A C87A 107.7(18) . . ? O7A C88A H88C 110.2 . . ? C87A C88A H88C 110.2 . . ? O7A C88A H88D 110.2 . . ? C87A C88A H88D 110.2 . . ? H88C C88A H88D 108.5 . . ? C84A O6A C81A 103.7(15) . . ? C84A O6A Na1 124.1(13) . . ? C81A O6A Na1 131.6(16) . . ? O6A C81A C82A 110.3(19) . . ? O6A C81A H81C 109.6 . . ? C82A C81A H81C 109.6 . . ? O6A C81A H81D 109.6 . . ? C82A C81A H81D 109.6 . . ? H81C C81A H81D 108.1 . . ? C81A C82A C83A 99.4(18) . . ? C81A C82A H82C 111.9 . . ? C83A C82A H82C 111.9 . . ? C81A C82A H82D 111.9 . . ? C83A C82A H82D 111.9 . . ? H82C C82A H82D 109.6 . . ? C83A C84A O6A 113.2(15) . . ? C83A C84A H84C 108.9 . . ? O6A C84A H84C 108.9 . . ? C83A C84A H84D 108.9 . . ? O6A C84A H84D 108.9 . . ? H84C C84A H84D 107.7 . . ? C84A C83A C82A 104(2) . . ? C84A C83A H83C 110.9 . . ? C82A C83A H83C 110.9 . . ? C84A C83A H83D 110.9 . . ? C82A C83A H83D 110.9 . . ? H83C C83A H83D 109.0 . . ? C92A O8A C89A 108(2) . . ? O8A C89A C90A 111.2(18) . . ? O8A C89A H89C 109.4 . . ? C90A C89A H89C 109.4 . . ? O8A C89A H89D 109.4 . . ? C90A C89A H89D 109.4 . . ? H89C C89A H89D 108.0 . . ? C91A C90A C89A 102.9(16) . . ? C91A C90A H90C 111.2 . . ? C89A C90A H90C 111.2 . . ? C91A C90A H90D 111.2 . . ? C89A C90A H90D 111.2 . . ? H90C C90A H90D 109.1 . . ? C92A C91A C90A 109(2) . . ? C92A C91A H91C 109.9 . . ? C90A C91A H91C 109.9 . . ? C92A C91A H91D 109.9 . . ? C90A C91A H91D 109.9 . . ? H91C C91A H91D 108.3 . . ? O8A C92A C91A 108(2) . . ? O8A C92A H92C 110.1 . . ? C91A C92A H92C 110.1 . . ? O8A C92A H92D 110.1 . . ? C91A C92A H92D 110.1 . . ? H92C C92A H92D 108.4 . . ? C69A O3A C72A 105.7(16) . . ? C69A O3A Na1 125.1(12) . . ? C72A O3A Na1 104.0(11) . . ? O3A C72A C71A 106.2(14) . . ? O3A C72A Na1 48.9(9) . . ? C71A C72A Na1 154.8(10) . . ? O3A C72A H72C 110.5 . . ? C71A C72A H72C 110.5 . . ? Na1 C72A H72C 80.4 . . ? O3A C72A H72D 110.5 . . ? C71A C72A H72D 110.5 . . ? Na1 C72A H72D 85.7 . . ? H72C C72A H72D 108.7 . . ? O3A C69A C70A 99.4(15) . . ? O3A C69A H69C 111.9 . . ? C70A C69A H69C 111.9 . . ? O3A C69A H69D 111.9 . . ? C70A C69A H69D 111.9 . . ? H69C C69A H69D 109.6 . . ? C70A C71A C72A 98.8(12) . . ? C70A C71A H71C 112.0 . . ? C72A C71A H71C 112.0 . . ? C70A C71A H71D 112.0 . . ? C72A C71A H71D 112.0 . . ? H71C C71A H71D 109.7 . . ? C71A C70A C69A 113.2(14) . . ? C71A C70A H70C 108.9 . . ? C69A C70A H70C 108.9 . . ? C71A C70A H70D 108.9 . . ? C69A C70A H70D 108.9 . . ? H70C C70A H70D 107.8 . . ? 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 N4 Mg1 O1 C64 127.3(3) . . . . ? N3 Mg1 O1 C64 1.7(3) . . . . ? N2 Mg1 O1 C64 -120.5(3) . . . . ? N4 Mg1 O1 C61 -34.7(3) . . . . ? N3 Mg1 O1 C61 -160.3(3) . . . . ? N2 Mg1 O1 C61 77.5(3) . . . . ? O6 Na1 O2 C68 -136.2(10) . . . . ? O4 Na1 O2 C68 67.6(4) . . . . ? O7 Na1 O2 C68 -96.2(6) . . . . ? O5 Na1 O2 C68 -12.7(4) . . . . ? O6A Na1 O2 C68 -175.2(10) . . . . ? O7A Na1 O2 C68 -107.1(6) . . . . ? O3 Na1 O2 C68 156.2(5) . . . . ? O3A Na1 O2 C68 153.6(5) . . . . ? C72A Na1 O2 C68 -179.9(4) . . . . ? O6 Na1 O2 C65 45.2(12) . . . . ? O4 Na1 O2 C65 -110.9(5) . . . . ? O7 Na1 O2 C65 85.3(7) . . . . ? O5 Na1 O2 C65 168.7(5) . . . . ? O6A Na1 O2 C65 6.2(12) . . . . ? O7A Na1 O2 C65 74.3(7) . . . . ? O3 Na1 O2 C65 -22.4(6) . . . . ? O3A Na1 O2 C65 -24.9(6) . . . . ? C72A Na1 O2 C65 1.6(6) . . . . ? O6 Na1 O3 C69 99.9(18) . . . . ? O4 Na1 O3 C69 -13.1(18) . . . . ? O7 Na1 O3 C69 -178.6(17) . . . . ? O5 Na1 O3 C69 40(3) . . . . ? O6A Na1 O3 C69 93.1(18) . . . . ? O7A Na1 O3 C69 173.8(18) . . . . ? O3A Na1 O3 C69 -55(11) . . . . ? O2 Na1 O3 C69 -97.1(18) . . . . ? C72A Na1 O3 C69 166(3) . . . . ? O6 Na1 O3 C72 -100.6(16) . . . . ? O4 Na1 O3 C72 146.4(16) . . . . ? O7 Na1 O3 C72 -19.2(18) . . . . ? O5 Na1 O3 C72 -160.8(10) . . . . ? O6A Na1 O3 C72 -107.5(16) . . . . ? O7A Na1 O3 C72 -26.8(17) . . . . ? O3A Na1 O3 C72 104(13) . . . . ? O2 Na1 O3 C72 62.4(15) . . . . ? C72A Na1 O3 C72 -34.3(10) . . . . ? O6 Na1 O4 C73 -138.8(5) . . . . ? O7 Na1 O4 C73 85.1(17) . . . . ? O5 Na1 O4 C73 140.3(4) . . . . ? O6A Na1 O4 C73 -127.5(6) . . . . ? O3 Na1 O4 C73 -52.2(6) . . . . ? O3A Na1 O4 C73 -49.7(6) . . . . ? O2 Na1 O4 C73 33.2(4) . . . . ? C72A Na1 O4 C73 -52.5(5) . . . . ? O6 Na1 O4 C76 43.7(6) . . . . ? O7 Na1 O4 C76 -92.3(17) . . . . ? O5 Na1 O4 C76 -37.1(4) . . . . ? O6A Na1 O4 C76 55.0(6) . . . . ? O3 Na1 O4 C76 130.3(7) . . . . ? O3A Na1 O4 C76 132.9(7) . . . . ? O2 Na1 O4 C76 -144.2(4) . . . . ? C72A Na1 O4 C76 130.0(5) . . . . ? O6 Na1 O5 C80 -0.9(6) . . . . ? O4 Na1 O5 C80 113.1(5) . . . . ? O7 Na1 O5 C80 -83.8(6) . . . . ? O6A Na1 O5 C80 8.3(6) . . . . ? O7A Na1 O5 C80 -74.6(6) . . . . ? O3 Na1 O5 C80 59.7(18) . . . . ? O3A Na1 O5 C80 74(2) . . . . ? O2 Na1 O5 C80 -165.5(4) . . . . ? C72A Na1 O5 C80 -28.1(10) . . . . ? O6 Na1 O5 C77 177.7(5) . . . . ? O4 Na1 O5 C77 -68.3(4) . . . . ? O7 Na1 O5 C77 94.9(6) . . . . ? O6A Na1 O5 C77 -173.1(5) . . . . ? O7A Na1 O5 C77 104.0(6) . . . . ? O3 Na1 O5 C77 -121.7(18) . . . . ? O3A Na1 O5 C77 -107.8(19) . . . . ? O2 Na1 O5 C77 13.1(4) . . . . ? C72A Na1 O5 C77 150.6(9) . . . . ? O4 Na1 O6 C84 171.2(14) . . . . ? O7 Na1 O6 C84 -23.1(16) . . . . ? O5 Na1 O6 C84 -109.4(15) . . . . ? O6A Na1 O6 C84 115(5) . . . . ? O7A Na1 O6 C84 -13.4(15) . . . . ? O3 Na1 O6 C84 84.3(16) . . . . ? O3A Na1 O6 C84 85.9(16) . . . . ? O2 Na1 O6 C84 17(2) . . . . ? C72A Na1 O6 C84 61.8(16) . . . . ? O4 Na1 O6 C81 5.8(16) . . . . ? O7 Na1 O6 C81 171.5(16) . . . . ? O5 Na1 O6 C81 85.3(15) . . . . ? O6A Na1 O6 C81 -50(4) . . . . ? O7A Na1 O6 C81 -178.7(17) . . . . ? O3 Na1 O6 C81 -81.1(15) . . . . ? O3A Na1 O6 C81 -79.5(15) . . . . ? O2 Na1 O6 C81 -148.4(13) . . . . ? C72A Na1 O6 C81 -103.5(15) . . . . ? O6 Na1 O7 C88 -57.8(13) . . . . ? O4 Na1 O7 C88 82(2) . . . . ? O5 Na1 O7 C88 27.3(12) . . . . ? O6A Na1 O7 C88 -66.6(13) . . . . ? O7A Na1 O7 C88 -106(5) . . . . ? O3 Na1 O7 C88 -143.0(13) . . . . ? O3A Na1 O7 C88 -146.3(12) . . . . ? O2 Na1 O7 C88 134.0(12) . . . . ? C72A Na1 O7 C88 -136.8(13) . . . . ? O6 Na1 O7 C85 141.2(19) . . . . ? O4 Na1 O7 C85 -79(3) . . . . ? O5 Na1 O7 C85 -133.7(18) . . . . ? O6A Na1 O7 C85 132.4(19) . . . . ? O7A Na1 O7 C85 93(6) . . . . ? O3 Na1 O7 C85 56.0(19) . . . . ? O3A Na1 O7 C85 53(2) . . . . ? O2 Na1 O7 C85 -27.0(18) . . . . ? C72A Na1 O7 C85 62.1(19) . . . . ? N2 Si1 N1 C1 -146.6(5) . . . . ? C13 Si1 N1 C1 97.1(5) . . . . ? C19 Si1 N1 C1 -16.2(6) . . . . ? N1 Si1 N2 C25 26.3(4) . . . . ? C13 Si1 N2 C25 144.0(3) . . . . ? C19 Si1 N2 C25 -100.3(3) . . . . ? N1 Si1 N2 Mg1 -155.4(2) . . . . ? C13 Si1 N2 Mg1 -37.7(3) . . . . ? C19 Si1 N2 Mg1 78.1(3) . . . . ? N4 Mg1 N2 C25 -6.5(3) . . . . ? N3 Mg1 N2 C25 140.4(3) . . . . ? O1 Mg1 N2 C25 -114.0(3) . . . . ? N4 Mg1 N2 Si1 175.2(2) . . . . ? N3 Mg1 N2 Si1 -38.0(3) . . . . ? O1 Mg1 N2 Si1 67.7(2) . . . . ? N4 Mg1 N3 C37 67.8(7) . . . . ? N2 Mg1 N3 C37 -72.8(7) . . . . ? O1 Mg1 N3 C37 170.6(6) . . . . ? N3 Mg1 N4 C49 -9.0(6) . . . . ? N2 Mg1 N4 C49 135.3(5) . . . . ? O1 Mg1 N4 C49 -108.4(5) . . . . ? Si1 N1 C1 C6 -50.9(7) . . . . ? Si1 N1 C1 C2 129.4(4) . . . . ? C6 C1 C2 C3 4.1(7) . . . . ? N1 C1 C2 C3 -176.2(4) . . . . ? C6 C1 C2 C7 -171.1(4) . . . . ? N1 C1 C2 C7 8.5(6) . . . . ? C1 C2 C3 C4 0.7(7) . . . . ? C7 C2 C3 C4 176.0(5) . . . . ? C2 C3 C4 C5 -3.3(8) . . . . ? C3 C4 C5 C6 1.0(8) . . . . ? C4 C5 C6 C1 3.8(7) . . . . ? C4 C5 C6 C10 -172.3(5) . . . . ? N1 C1 C6 C5 174.1(4) . . . . ? C2 C1 C6 C5 -6.3(7) . . . . ? N1 C1 C6 C10 -9.8(7) . . . . ? C2 C1 C6 C10 169.8(4) . . . . ? C3 C2 C7 C8 35.3(6) . . . . ? C1 C2 C7 C8 -149.5(4) . . . . ? C3 C2 C7 C9 -89.3(5) . . . . ? C1 C2 C7 C9 85.9(5) . . . . ? C5 C6 C10 C11 -28.4(7) . . . . ? C1 C6 C10 C11 155.6(4) . . . . ? C5 C6 C10 C12 96.6(6) . . . . ? C1 C6 C10 C12 -79.4(5) . . . . ? N2 Si1 C13 C18 119.2(4) . . . . ? N1 Si1 C13 C18 -124.5(4) . . . . ? C19 Si1 C13 C18 -6.0(4) . . . . ? N2 Si1 C13 C14 -64.6(4) . . . . ? N1 Si1 C13 C14 51.7(4) . . . . ? C19 Si1 C13 C14 170.2(3) . . . . ? C18 C13 C14 C15 1.1(6) . . . . ? Si1 C13 C14 C15 -175.4(4) . . . . ? C13 C14 C15 C16 -1.6(7) . . . . ? C14 C15 C16 C17 0.2(7) . . . . ? C15 C16 C17 C18 1.5(7) . . . . ? C16 C17 C18 C13 -1.9(7) . . . . ? C14 C13 C18 C17 0.6(6) . . . . ? Si1 C13 C18 C17 176.9(3) . . . . ? N2 Si1 C19 C20 138.8(4) . . . . ? N1 Si1 C19 C20 14.1(5) . . . . ? C13 Si1 C19 C20 -103.2(4) . . . . ? N2 Si1 C19 C24 -46.7(4) . . . . ? N1 Si1 C19 C24 -171.3(3) . . . . ? C13 Si1 C19 C24 71.4(4) . . . . ? C24 C19 C20 C21 -1.8(7) . . . . ? Si1 C19 C20 C21 172.7(4) . . . . ? C19 C20 C21 C22 -0.2(7) . . . . ? C20 C21 C22 C23 2.7(7) . . . . ? C21 C22 C23 C24 -3.1(7) . . . . ? C22 C23 C24 C19 1.1(7) . . . . ? C20 C19 C24 C23 1.3(7) . . . . ? Si1 C19 C24 C23 -173.8(4) . . . . ? Si1 N2 C25 C26 -106.6(4) . . . . ? Mg1 N2 C25 C26 75.0(4) . . . . ? Si1 N2 C25 C30 74.3(5) . . . . ? Mg1 N2 C25 C30 -104.1(4) . . . . ? N2 C25 C26 C27 179.8(4) . . . . ? C30 C25 C26 C27 -1.1(6) . . . . ? N2 C25 C26 C31 1.6(6) . . . . ? C30 C25 C26 C31 -179.3(4) . . . . ? C25 C26 C27 C28 0.2(7) . . . . ? C31 C26 C27 C28 178.4(4) . . . . ? C26 C27 C28 C29 0.6(7) . . . . ? C27 C28 C29 C30 -0.4(7) . . . . ? C28 C29 C30 C25 -0.6(7) . . . . ? C28 C29 C30 C34 -177.1(4) . . . . ? C26 C25 C30 C29 1.3(6) . . . . ? N2 C25 C30 C29 -179.6(4) . . . . ? C26 C25 C30 C34 177.7(4) . . . . ? N2 C25 C30 C34 -3.2(6) . . . . ? C27 C26 C31 C32 48.4(5) . . . . ? C25 C26 C31 C32 -133.4(4) . . . . ? C27 C26 C31 C33 -75.4(5) . . . . ? C25 C26 C31 C33 102.9(5) . . . . ? C29 C30 C34 C36 -48.4(5) . . . . ? C25 C30 C34 C36 135.1(4) . . . . ? C29 C30 C34 C35 70.9(5) . . . . ? C25 C30 C34 C35 -105.6(5) . . . . ? Mg1 N3 C37 C42 148.2(5) . . . . ? Mg1 N3 C37 C38 -30.7(8) . . . . ? N3 C37 C38 C39 174.0(4) . . . . ? C42 C37 C38 C39 -4.9(7) . . . . ? N3 C37 C38 C43 -4.4(7) . . . . ? C42 C37 C38 C43 176.7(4) . . . . ? C37 C38 C39 C40 2.6(8) . . . . ? C43 C38 C39 C40 -178.9(5) . . . . ? C38 C39 C40 C41 1.6(8) . . . . ? C39 C40 C41 C42 -3.5(8) . . . . ? C40 C41 C42 C37 1.1(7) . . . . ? C40 C41 C42 C46 179.1(5) . . . . ? N3 C37 C42 C41 -175.8(4) . . . . ? C38 C37 C42 C41 3.1(7) . . . . ? N3 C37 C42 C46 6.2(7) . . . . ? C38 C37 C42 C46 -174.9(4) . . . . ? C39 C38 C43 C44 -87.8(5) . . . . ? C37 C38 C43 C44 90.7(6) . . . . ? C39 C38 C43 C45 35.7(7) . . . . ? C37 C38 C43 C45 -145.9(5) . . . . ? C41 C42 C46 C47 24.0(6) . . . . ? C37 C42 C46 C47 -158.0(4) . . . . ? C41 C42 C46 C48 -100.6(5) . . . . ? C37 C42 C46 C48 77.4(5) . . . . ? Mg1 N4 C49 C50 55.9(7) . . . . ? Mg1 N4 C49 C54 -122.2(5) . . . . ? N4 C49 C50 C51 -178.5(4) . . . . ? C54 C49 C50 C51 -0.3(7) . . . . ? N4 C49 C50 C55 4.5(7) . . . . ? C54 C49 C50 C55 -177.3(4) . . . . ? C49 C50 C51 C52 1.0(8) . . . . ? C55 C50 C51 C52 178.1(5) . . . . ? C50 C51 C52 C53 -1.8(8) . . . . ? C51 C52 C53 C54 1.9(8) . . . . ? C52 C53 C54 C49 -1.3(8) . . . . ? C52 C53 C54 C58 -179.6(5) . . . . ? N4 C49 C54 C53 178.6(4) . . . . ? C50 C49 C54 C53 0.4(7) . . . . ? N4 C49 C54 C58 -3.1(7) . . . . ? C50 C49 C54 C58 178.7(4) . . . . ? C51 C50 C55 C56 -65.0(6) . . . . ? C49 C50 C55 C56 112.0(5) . . . . ? C51 C50 C55 C57 58.8(6) . . . . ? C49 C50 C55 C57 -124.1(5) . . . . ? C53 C54 C58 C60 -34.9(7) . . . . ? C49 C54 C58 C60 146.8(5) . . . . ? C53 C54 C58 C59 87.9(6) . . . . ? C49 C54 C58 C59 -90.4(5) . . . . ? C64 O1 C61 C62 -15.5(5) . . . . ? Mg1 O1 C61 C62 149.0(3) . . . . ? O1 C61 C62 C63 33.5(5) . . . . ? C61 C62 C63 C64 -38.7(5) . . . . ? C61 O1 C64 C63 -9.3(5) . . . . ? Mg1 O1 C64 C63 -173.5(3) . . . . ? C62 C63 C64 O1 29.9(5) . . . . ? C68 O2 C65 C66 -34.7(7) . . . . ? Na1 O2 C65 C66 144.0(4) . . . . ? O2 C65 C66 C67 30.7(8) . . . . ? C65 C66 C67 C68 -15.1(8) . . . . ? C65 O2 C68 C67 24.2(6) . . . . ? Na1 O2 C68 C67 -154.7(4) . . . . ? C66 C67 C68 O2 -5.4(7) . . . . ? C72 O3 C69 C70 44.4(19) . . . . ? Na1 O3 C69 C70 -152.1(19) . . . . ? O3 C69 C70 C71 -16(2) . . . . ? C69 C70 C71 C72 -18(2) . . . . ? C69 O3 C72 C71 -51.6(16) . . . . ? Na1 O3 C72 C71 143.5(16) . . . . ? C70 C71 C72 O3 44.7(19) . . . . ? C76 O4 C73 C74 -33.9(5) . . . . ? Na1 O4 C73 C74 148.2(3) . . . . ? O4 C73 C74 C75 38.0(6) . . . . ? C73 C74 C75 C76 -28.0(6) . . . . ? C73 O4 C76 C75 15.6(6) . . . . ? Na1 O4 C76 C75 -166.7(4) . . . . ? C74 C75 C76 O4 8.7(6) . . . . ? C80 O5 C77 C78 -10.4(6) . . . . ? Na1 O5 C77 C78 170.6(4) . . . . ? O5 C77 C78 C79 31.4(6) . . . . ? C77 C78 C79 C80 -38.3(6) . . . . ? C77 O5 C80 C79 -14.0(6) . . . . ? Na1 O5 C80 C79 164.8(3) . . . . ? C78 C79 C80 O5 33.0(6) . . . . ? C84 O6 C81 C82 -23(2) . . . . ? Na1 O6 C81 C82 147.1(13) . . . . ? O6 C81 C82 C83 13(2) . . . . ? C81 C82 C83 C84 1(2) . . . . ? C81 O6 C84 C83 24(2) . . . . ? Na1 O6 C84 C83 -141.2(13) . . . . ? C82 C83 C84 O6 -15(2) . . . . ? C88 O7 C85 C86 18(2) . . . . ? Na1 O7 C85 C86 -179.8(10) . . . . ? O7 C85 C86 C87 10(2) . . . . ? C85 C86 C87 C88 -29.6(17) . . . . ? C85 O7 C88 C87 -37(2) . . . . ? Na1 O7 C88 C87 159.6(10) . . . . ? C86 C87 C88 O7 39.0(14) . . . . ? C92 O8 C89 C90 -57.4(18) . . . . ? O8 C89 C90 C91 39(2) . . . . ? C89 C90 C91 C92 -5(3) . . . . ? C89 O8 C92 C91 56(2) . . . . ? C90 C91 C92 O8 -32(3) . . . . ? O6 Na1 O7A C88A -166.8(18) . . . . ? O7 Na1 O7A C88A -37(4) . . . . ? O5 Na1 O7A C88A -83.7(17) . . . . ? O6A Na1 O7A C88A -177.2(18) . . . . ? O3 Na1 O7A C88A 107.6(17) . . . . ? O3A Na1 O7A C88A 104.7(17) . . . . ? O2 Na1 O7A C88A 22.4(17) . . . . ? C72A Na1 O7A C88A 110.8(18) . . . . ? O6 Na1 O7A C85A -31.7(11) . . . . ? O7 Na1 O7A C85A 98(5) . . . . ? O5 Na1 O7A C85A 51.4(11) . . . . ? O6A Na1 O7A C85A -42.1(11) . . . . ? O3 Na1 O7A C85A -117.3(12) . . . . ? O3A Na1 O7A C85A -120.2(12) . . . . ? O2 Na1 O7A C85A 157.5(11) . . . . ? C72A Na1 O7A C85A -114.1(11) . . . . ? C88A O7A C85A C86A 20(2) . . . . ? Na1 O7A C85A C86A -118.9(12) . . . . ? O7A C85A C86A C87A -37(2) . . . . ? C85A C86A C87A C88A 35.5(18) . . . . ? C85A O7A C88A C87A 1(2) . . . . ? Na1 O7A C88A C87A 138.6(13) . . . . ? C86A C87A C88A O7A -20.1(19) . . . . ? O6 Na1 O6A C84A -110(5) . . . . ? O4 Na1 O6A C84A 122.4(12) . . . . ? O7 Na1 O6A C84A -68.6(13) . . . . ? O5 Na1 O6A C84A -154.3(12) . . . . ? O7A Na1 O6A C84A -60.5(13) . . . . ? O3 Na1 O6A C84A 38.3(12) . . . . ? O3A Na1 O6A C84A 40.3(12) . . . . ? O2 Na1 O6A C84A 9(2) . . . . ? C72A Na1 O6A C84A 13.8(11) . . . . ? O6 Na1 O6A C81A 80(4) . . . . ? O4 Na1 O6A C81A -47(2) . . . . ? O7 Na1 O6A C81A 122(2) . . . . ? O5 Na1 O6A C81A 36(2) . . . . ? O7A Na1 O6A C81A 130(2) . . . . ? O3 Na1 O6A C81A -131(2) . . . . ? O3A Na1 O6A C81A -129(2) . . . . ? O2 Na1 O6A C81A -160.6(17) . . . . ? C72A Na1 O6A C81A -156(2) . . . . ? C84A O6A C81A C82A -2(2) . . . . ? Na1 O6A C81A C82A 169.2(16) . . . . ? O6A C81A C82A C83A 18(3) . . . . ? C81A O6A C84A C83A -19(2) . . . . ? Na1 O6A C84A C83A 169.0(15) . . . . ? O6A C84A C83A C82A 31(3) . . . . ? C81A C82A C83A C84A -28(3) . . . . ? C92A O8A C89A C90A -7(3) . . . . ? O8A C89A C90A C91A 11(3) . . . . ? C89A C90A C91A C92A -11(3) . . . . ? C89A O8A C92A C91A 0(3) . . . . ? C90A C91A C92A O8A 7(3) . . . . ? O6 Na1 O3A C69A 59.7(16) . . . . ? O4 Na1 O3A C69A -53.2(15) . . . . ? O7 Na1 O3A C69A 142.1(14) . . . . ? O5 Na1 O3A C69A -14(3) . . . . ? O6A Na1 O3A C69A 53.2(16) . . . . ? O7A Na1 O3A C69A 133.9(15) . . . . ? O3 Na1 O3A C69A 84(13) . . . . ? O2 Na1 O3A C69A -137.6(15) . . . . ? C72A Na1 O3A C69A 121(2) . . . . ? O6 Na1 O3A C72A -61.3(12) . . . . ? O4 Na1 O3A C72A -174.2(12) . . . . ? O7 Na1 O3A C72A 21.1(14) . . . . ? O5 Na1 O3A C72A -134.9(13) . . . . ? O6A Na1 O3A C72A -67.8(12) . . . . ? O7A Na1 O3A C72A 12.9(13) . . . . ? O3 Na1 O3A C72A -37(11) . . . . ? O2 Na1 O3A C72A 101.4(12) . . . . ? C69A O3A C72A C71A 42.4(18) . . . . ? Na1 O3A C72A C71A 175.7(12) . . . . ? C69A O3A C72A Na1 -133.2(19) . . . . ? O6 Na1 C72A O3A 116.4(13) . . . . ? O4 Na1 C72A O3A 6.3(13) . . . . ? O7 Na1 C72A O3A -159.9(14) . . . . ? O5 Na1 C72A O3A 144.1(12) . . . . ? O6A Na1 C72A O3A 105.3(13) . . . . ? O7A Na1 C72A O3A -166.7(14) . . . . ? O3 Na1 C72A O3A 6(2) . . . . ? O2 Na1 C72A O3A -76.5(13) . . . . ? O6 Na1 C72A C71A 107(3) . . . . ? O4 Na1 C72A C71A -4(3) . . . . ? O7 Na1 C72A C71A -170(3) . . . . ? O5 Na1 C72A C71A 134(2) . . . . ? O6A Na1 C72A C71A 95(3) . . . . ? O7A Na1 C72A C71A -176(3) . . . . ? O3 Na1 C72A C71A -4(3) . . . . ? O3A Na1 C72A C71A -10(3) . . . . ? O2 Na1 C72A C71A -86(3) . . . . ? C72A O3A C69A C70A -37(2) . . . . ? Na1 O3A C69A C70A -157.5(17) . . . . ? O3A C72A C71A C70A -27(2) . . . . ? Na1 C72A C71A C70A -19(3) . . . . ? C72A C71A C70A C69A 3(2) . . . . ? O3A C69A C70A C71A 21(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.782 _refine_diff_density_min -0.426 _refine_diff_density_rms 0.076 #===END _database_code_depnum_ccdc_archive 'CCDC 960103'