# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Robert E. Mulvey'
'Daniel J. Gallagher'
'Eva Hevia'
'Alan R. Kennedy'
;
Charles T. O'Hara
;
'Christine Talmard'

_publ_contact_author_name        'Prof Robert E. Mulvey'
_publ_contact_author_address     
;
Department of Pure and Applied Chemistry
University of Strathclyde
Glasgow
G1 1XL
UNITED KINGDOM
;

_publ_contact_author_email       R.E.MULVEY@STRATH.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Isolation and characterisation of the heterometallic
sodium-magnesium, mixed monoalkyl-bisamido complex [Na(Ý-Bu)(Ý-TMP)Mg(TMP).
(TMEDA)]: chelate ¡V trapping of a surprising intermediate involved in the
formation of inverse crowns
;

data_grem124
_database_code_depnum_ccdc_archive 'CCDC 244499'

#------------------------------------------------------------------
#----------------------Compound 3---------------------------------
#-----------------------------------------------------------------

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H61 Mg N4 Na'
_chemical_formula_weight         501.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2664(6)
_cell_length_b                   10.9478(7)
_cell_length_c                   15.3294(8)
_cell_angle_alpha                97.037(3)
_cell_angle_beta                 106.436(4)
_cell_angle_gamma                96.617(2)
_cell_volume                     1619.62(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    87615
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      26.37

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23255
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         26.31
_reflns_number_total             6474
_reflns_number_gt                5441
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Denzo & Collect'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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^)+(0.0788P)^2^+0.8739P] 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         6474
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.10531(6) 0.36879(6) 0.74629(5) 0.03124(19) Uani 1 1 d . . .
Na1 Na 0.29262(8) 0.60136(7) 0.73342(5) 0.0317(2) Uani 1 1 d . . .
N1 N 0.28116(16) 0.37449(15) 0.70418(12) 0.0302(4) Uani 1 1 d . . .
N2 N 0.00274(17) 0.23610(16) 0.79147(11) 0.0321(4) Uani 1 1 d . . .
N3 N 0.34518(18) 0.77686(16) 0.65504(12) 0.0347(4) Uani 1 1 d . . .
N4 N 0.38891(17) 0.78243(16) 0.86238(11) 0.0335(4) Uani 1 1 d . . .
C1 C 0.0360(2) 0.5513(2) 0.7415(2) 0.0423(5) Uani 1 1 d . . .
C2 C -0.1216(2) 0.5286(2) 0.70304(17) 0.0411(5) Uani 1 1 d . . .
H2A H -0.1585 0.4736 0.7400 0.049 Uiso 1 1 calc R . .
H2B H -0.1478 0.4830 0.6392 0.049 Uiso 1 1 calc R . .
C3 C -0.1929(2) 0.6460(2) 0.70173(17) 0.0436(5) Uani 1 1 d . . .
H3A H -0.1535 0.7039 0.6677 0.052 Uiso 1 1 calc R . .
H3B H -0.2921 0.6212 0.6684 0.052 Uiso 1 1 calc R . .
C4 C -0.1764(3) 0.7123(3) 0.79653(19) 0.0531(6) Uani 1 1 d . . .
H4A H -0.2160 0.6556 0.8304 0.080 Uiso 1 1 calc R . .
H4B H -0.2239 0.7850 0.7921 0.080 Uiso 1 1 calc R . .
H4C H -0.0784 0.7396 0.8292 0.080 Uiso 1 1 calc R . .
C5 C 0.2629(2) 0.34162(19) 0.60451(15) 0.0354(5) Uani 1 1 d . . .
C6 C 0.3909(2) 0.3954(2) 0.57940(16) 0.0416(5) Uani 1 1 d . . .
H6A H 0.3793 0.3634 0.5140 0.050 Uiso 1 1 calc R . .
H6B H 0.3983 0.4873 0.5865 0.050 Uiso 1 1 calc R . .
C7 C 0.5227(2) 0.3617(2) 0.63914(17) 0.0452(6) Uani 1 1 d . . .
H7A H 0.6025 0.4028 0.6237 0.054 Uiso 1 1 calc R . .
H7B H 0.5206 0.2704 0.6272 0.054 Uiso 1 1 calc R . .
C8 C 0.5375(2) 0.4034(2) 0.74014(16) 0.0384(5) Uani 1 1 d . . .
H8A H 0.5507 0.4956 0.7530 0.046 Uiso 1 1 calc R . .
H8B H 0.6204 0.3760 0.7787 0.046 Uiso 1 1 calc R . .
C9 C 0.4109(2) 0.35027(19) 0.76698(15) 0.0337(4) Uani 1 1 d . . .
C10 C 0.1413(2) 0.4007(2) 0.55231(15) 0.0410(5) Uani 1 1 d . . .
H10A H 0.0590 0.3704 0.5685 0.061 Uiso 1 1 calc R . .
H10B H 0.1245 0.3777 0.4858 0.061 Uiso 1 1 calc R . .
H10C H 0.1630 0.4916 0.5694 0.061 Uiso 1 1 calc R . .
C11 C 0.2281(3) 0.1999(2) 0.5655(2) 0.0521(6) Uani 1 1 d . . .
H11A H 0.3119 0.1621 0.5823 0.078 Uiso 1 1 calc R . .
H11B H 0.1902 0.1879 0.4983 0.078 Uiso 1 1 calc R . .
H11C H 0.1602 0.1603 0.5915 0.078 Uiso 1 1 calc R . .
C12 C 0.4245(2) 0.4159(2) 0.86372(16) 0.0443(5) Uani 1 1 d . . .
H12A H 0.4166 0.5041 0.8621 0.066 Uiso 1 1 calc R . .
H12B H 0.5142 0.4091 0.9057 0.066 Uiso 1 1 calc R . .
H12C H 0.3512 0.3767 0.8853 0.066 Uiso 1 1 calc R . .
C13 C 0.4164(3) 0.2114(2) 0.7759(2) 0.0508(6) Uani 1 1 d . . .
H13A H 0.3316 0.1744 0.7862 0.076 Uiso 1 1 calc R . .
H13B H 0.4954 0.2052 0.8280 0.076 Uiso 1 1 calc R . .
H13C H 0.4256 0.1667 0.7190 0.076 Uiso 1 1 calc R . .
C14 C -0.0856(2) 0.12782(19) 0.72821(14) 0.0324(4) Uani 1 1 d . . .
C15 C -0.2209(2) 0.0920(2) 0.75079(16) 0.0414(5) Uani 1 1 d . . .
H15A H -0.2810 0.1553 0.7341 0.050 Uiso 1 1 calc R . .
H15B H -0.2691 0.0110 0.7127 0.050 Uiso 1 1 calc R . .
C16 C -0.1985(2) 0.0819(2) 0.85144(17) 0.0442(5) Uani 1 1 d . . .
H16A H -0.2882 0.0659 0.8634 0.053 Uiso 1 1 calc R . .
H16B H -0.1484 0.0117 0.8671 0.053 Uiso 1 1 calc R . .
C17 C -0.1160(2) 0.2023(2) 0.91021(16) 0.0436(5) Uani 1 1 d . . .
H17A H -0.0960 0.1935 0.9760 0.052 Uiso 1 1 calc R . .
H17B H -0.1721 0.2700 0.8995 0.052 Uiso 1 1 calc R . .
C18 C 0.0202(2) 0.2393(2) 0.88983(15) 0.0388(5) Uani 1 1 d . . .
C19 C -0.0124(3) 0.0119(2) 0.72226(17) 0.0448(5) Uani 1 1 d . . .
H19A H 0.0763 0.0361 0.7119 0.067 Uiso 1 1 calc R . .
H19B H -0.0700 -0.0518 0.6711 0.067 Uiso 1 1 calc R . .
H19C H 0.0029 -0.0217 0.7801 0.067 Uiso 1 1 calc R . .
C20 C -0.1251(2) 0.1649(2) 0.63235(15) 0.0427(5) Uani 1 1 d . . .
H20A H -0.1708 0.2386 0.6337 0.064 Uiso 1 1 calc R . .
H20B H -0.1878 0.0959 0.5881 0.064 Uiso 1 1 calc R . .
H20C H -0.0421 0.1839 0.6138 0.064 Uiso 1 1 calc R . .
C21 C 0.1241(2) 0.1586(3) 0.93643(17) 0.0489(6) Uani 1 1 d . . .
H21A H 0.0873 0.0703 0.9127 0.073 Uiso 1 1 calc R . .
H21B H 0.1401 0.1744 1.0032 0.073 Uiso 1 1 calc R . .
H21C H 0.2110 0.1797 0.9230 0.073 Uiso 1 1 calc R . .
C22 C 0.0747(3) 0.3757(2) 0.93729(18) 0.0520(6) Uani 1 1 d . . .
H22A H 0.1656 0.4012 0.9307 0.078 Uiso 1 1 calc R . .
H22B H 0.0818 0.3827 1.0029 0.078 Uiso 1 1 calc R . .
H22C H 0.0112 0.4298 0.9085 0.078 Uiso 1 1 calc R . .
C23 C 0.4327(2) 0.8745(2) 0.73019(15) 0.0385(5) Uani 1 1 d . . .
H23A H 0.4377 0.9547 0.7067 0.046 Uiso 1 1 calc R . .
H23B H 0.5270 0.8538 0.7491 0.046 Uiso 1 1 calc R . .
C24 C 0.3823(2) 0.8907(2) 0.81393(15) 0.0389(5) Uani 1 1 d . . .
H24A H 0.4384 0.9651 0.8574 0.047 Uiso 1 1 calc R . .
H24B H 0.2860 0.9061 0.7944 0.047 Uiso 1 1 calc R . .
C25 C 0.4145(3) 0.7594(2) 0.58385(18) 0.0496(6) Uani 1 1 d . . .
H25A H 0.3588 0.6934 0.5337 0.074 Uiso 1 1 calc R . .
H25B H 0.5048 0.7359 0.6107 0.074 Uiso 1 1 calc R . .
H25C H 0.4263 0.8374 0.5596 0.074 Uiso 1 1 calc R . .
C26 C 0.2110(2) 0.8138(2) 0.61386(17) 0.0461(5) Uani 1 1 d . . .
H26A H 0.2248 0.8943 0.5934 0.069 Uiso 1 1 calc R . .
H26B H 0.1614 0.8210 0.6598 0.069 Uiso 1 1 calc R . .
H26C H 0.1573 0.7507 0.5609 0.069 Uiso 1 1 calc R . .
C27 C 0.5315(2) 0.7797(2) 0.91540(17) 0.0465(6) Uani 1 1 d . . .
H27A H 0.5687 0.8584 0.9581 0.070 Uiso 1 1 calc R . .
H27B H 0.5868 0.7685 0.8732 0.070 Uiso 1 1 calc R . .
H27C H 0.5343 0.7104 0.9504 0.070 Uiso 1 1 calc R . .
C28 C 0.3073(3) 0.7925(3) 0.92634(17) 0.0513(6) Uani 1 1 d . . .
H28A H 0.3429 0.8701 0.9705 0.077 Uiso 1 1 calc R . .
H28B H 0.3133 0.7214 0.9596 0.077 Uiso 1 1 calc R . .
H28C H 0.2112 0.7929 0.8919 0.077 Uiso 1 1 calc R . .
H1A H 0.056(3) 0.586(3) 0.801(2) 0.071(10) Uiso 1 1 d . . .
H1B H 0.069(3) 0.618(3) 0.698(2) 0.073(9) 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
Mg1 0.0235(3) 0.0295(3) 0.0416(4) 0.0044(3) 0.0118(3) 0.0039(3)
Na1 0.0279(4) 0.0277(4) 0.0388(4) 0.0055(3) 0.0093(3) 0.0033(3)
N1 0.0235(8) 0.0299(8) 0.0388(9) 0.0068(7) 0.0106(7) 0.0056(6)
N2 0.0271(8) 0.0365(9) 0.0321(8) 0.0051(7) 0.0099(7) 0.0015(7)
N3 0.0389(10) 0.0337(9) 0.0335(9) 0.0072(7) 0.0120(7) 0.0094(7)
N4 0.0284(9) 0.0380(9) 0.0326(9) 0.0052(7) 0.0079(7) 0.0028(7)
C1 0.0275(11) 0.0358(11) 0.0661(16) 0.0074(11) 0.0180(10) 0.0064(9)
C2 0.0360(11) 0.0405(12) 0.0476(12) 0.0092(10) 0.0119(10) 0.0088(9)
C3 0.0330(11) 0.0515(13) 0.0485(13) 0.0144(10) 0.0117(10) 0.0100(10)
C4 0.0477(14) 0.0553(15) 0.0600(16) 0.0074(12) 0.0217(12) 0.0110(12)
C5 0.0295(10) 0.0349(10) 0.0401(11) -0.0016(8) 0.0119(9) 0.0023(8)
C6 0.0362(11) 0.0491(13) 0.0401(12) 0.0006(10) 0.0169(9) 0.0028(10)
C7 0.0311(11) 0.0538(14) 0.0539(14) 0.0014(11) 0.0214(10) 0.0049(10)
C8 0.0271(10) 0.0393(11) 0.0493(12) 0.0084(9) 0.0120(9) 0.0046(8)
C9 0.0269(10) 0.0330(10) 0.0453(11) 0.0114(9) 0.0138(9) 0.0093(8)
C10 0.0355(11) 0.0483(13) 0.0365(11) 0.0034(9) 0.0090(9) 0.0050(9)
C11 0.0439(13) 0.0411(13) 0.0637(16) -0.0106(11) 0.0146(12) 0.0005(10)
C12 0.0412(12) 0.0546(14) 0.0408(12) 0.0168(10) 0.0108(10) 0.0170(10)
C13 0.0410(13) 0.0380(12) 0.0803(18) 0.0221(12) 0.0210(12) 0.0141(10)
C14 0.0285(10) 0.0329(10) 0.0348(10) 0.0054(8) 0.0090(8) 0.0026(8)
C15 0.0271(10) 0.0484(12) 0.0456(12) 0.0102(10) 0.0080(9) -0.0009(9)
C16 0.0322(11) 0.0533(13) 0.0512(13) 0.0135(11) 0.0187(10) 0.0014(10)
C17 0.0402(12) 0.0553(14) 0.0412(12) 0.0086(10) 0.0217(10) 0.0063(10)
C18 0.0319(11) 0.0492(13) 0.0347(11) 0.0056(9) 0.0116(9) 0.0014(9)
C19 0.0485(13) 0.0367(11) 0.0514(13) 0.0052(10) 0.0186(11) 0.0082(10)
C20 0.0358(11) 0.0508(13) 0.0360(11) 0.0088(10) 0.0051(9) -0.0023(10)
C21 0.0388(12) 0.0705(17) 0.0386(12) 0.0152(11) 0.0093(10) 0.0121(11)
C22 0.0553(15) 0.0550(15) 0.0434(13) -0.0026(11) 0.0192(11) -0.0009(12)
C23 0.0414(12) 0.0312(10) 0.0426(12) 0.0084(9) 0.0125(9) 0.0020(9)
C24 0.0422(12) 0.0323(10) 0.0390(11) 0.0015(9) 0.0083(9) 0.0073(9)
C25 0.0631(16) 0.0497(14) 0.0477(13) 0.0150(11) 0.0288(12) 0.0182(12)
C26 0.0435(13) 0.0534(14) 0.0410(12) 0.0144(10) 0.0067(10) 0.0143(11)
C27 0.0354(12) 0.0541(14) 0.0441(12) 0.0101(11) 0.0016(10) 0.0077(10)
C28 0.0476(14) 0.0641(16) 0.0407(12) -0.0019(11) 0.0190(11) -0.0003(12)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0014(18) . ?
Mg1 N1 2.0791(17) . ?
Mg1 C1 2.200(2) . ?
Mg1 Na1 3.0706(10) . ?
Na1 N1 2.4523(18) . ?
Na1 N3 2.4739(19) . ?
Na1 N4 2.5094(19) . ?
Na1 C1 2.669(2) . ?
Na1 H1B 2.24(3) . ?
N1 C5 1.479(3) . ?
N1 C9 1.480(3) . ?
N2 C18 1.463(3) . ?
N2 C14 1.463(3) . ?
N3 C25 1.468(3) . ?
N3 C26 1.469(3) . ?
N3 C23 1.473(3) . ?
N4 C28 1.461(3) . ?
N4 C27 1.465(3) . ?
N4 C24 1.472(3) . ?
C1 C2 1.536(3) . ?
C1 H1A 0.90(3) . ?
C1 H1B 1.13(3) . ?
C2 C3 1.550(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.497(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.538(3) . ?
C5 C6 1.544(3) . ?
C5 C11 1.554(3) . ?
C6 C7 1.518(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.519(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.544(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C12 1.528(3) . ?
C9 C13 1.549(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C20 1.528(3) . ?
C14 C15 1.544(3) . ?
C14 C19 1.554(3) . ?
C15 C16 1.514(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.512(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.538(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.539(3) . ?
C18 C22 1.544(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.513(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 132.20(7) . . ?
N2 Mg1 C1 119.17(8) . . ?
N1 Mg1 C1 108.57(8) . . ?
N2 Mg1 Na1 164.30(6) . . ?
N1 Mg1 Na1 52.70(5) . . ?
C1 Mg1 Na1 58.08(6) . . ?
N1 Na1 N3 135.78(6) . . ?
N1 Na1 N4 140.01(7) . . ?
N3 Na1 N4 76.16(6) . . ?
N1 Na1 C1 85.34(7) . . ?
N3 Na1 C1 117.31(7) . . ?
N4 Na1 C1 100.67(7) . . ?
N1 Na1 Mg1 42.41(4) . . ?
N3 Na1 Mg1 151.69(5) . . ?
N4 Na1 Mg1 123.38(5) . . ?
C1 Na1 Mg1 44.39(5) . . ?
N1 Na1 H1B 101.1(9) . . ?
N3 Na1 H1B 93.0(9) . . ?
N4 Na1 H1B 99.7(8) . . ?
C1 Na1 H1B 24.6(9) . . ?
Mg1 Na1 H1B 65.3(9) . . ?
C5 N1 C9 115.88(15) . . ?
C5 N1 Mg1 117.75(12) . . ?
C9 N1 Mg1 119.95(13) . . ?
C5 N1 Na1 105.73(12) . . ?
C9 N1 Na1 104.81(12) . . ?
Mg1 N1 Na1 84.89(6) . . ?
C18 N2 C14 117.22(16) . . ?
C18 N2 Mg1 121.24(13) . . ?
C14 N2 Mg1 121.42(13) . . ?
C25 N3 C26 108.70(18) . . ?
C25 N3 C23 108.16(18) . . ?
C26 N3 C23 110.86(17) . . ?
C25 N3 Na1 120.10(14) . . ?
C26 N3 Na1 104.46(13) . . ?
C23 N3 Na1 104.39(12) . . ?
C28 N4 C27 108.37(18) . . ?
C28 N4 C24 109.41(18) . . ?
C27 N4 C24 109.95(17) . . ?
C28 N4 Na1 113.09(14) . . ?
C27 N4 Na1 112.84(14) . . ?
C24 N4 Na1 103.05(12) . . ?
C2 C1 Mg1 107.93(15) . . ?
C2 C1 Na1 155.50(19) . . ?
Mg1 C1 Na1 77.53(7) . . ?
C2 C1 H1A 106(2) . . ?
Mg1 C1 H1A 105(2) . . ?
Na1 C1 H1A 96(2) . . ?
C2 C1 H1B 103.7(17) . . ?
Mg1 C1 H1B 121.2(16) . . ?
Na1 C1 H1B 55.7(17) . . ?
H1A C1 H1B 113(3) . . ?
C1 C2 C3 116.32(19) . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C2 112.6(2) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C10 107.64(16) . . ?
N1 C5 C6 111.54(17) . . ?
C10 C5 C6 107.51(19) . . ?
N1 C5 C11 115.42(19) . . ?
C10 C5 C11 106.31(18) . . ?
C6 C5 C11 108.01(18) . . ?
C7 C6 C5 112.44(19) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 109.69(17) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 112.35(18) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C12 107.57(16) . . ?
N1 C9 C8 111.85(17) . . ?
C12 C9 C8 107.96(18) . . ?
N1 C9 C13 114.79(18) . . ?
C12 C9 C13 105.38(19) . . ?
C8 C9 C13 108.89(17) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C20 106.77(17) . . ?
N2 C14 C15 112.67(17) . . ?
C20 C14 C15 106.85(17) . . ?
N2 C14 C19 113.29(17) . . ?
C20 C14 C19 107.20(18) . . ?
C15 C14 C19 109.66(18) . . ?
C16 C15 C14 112.97(18) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 109.17(19) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C16 C17 C18 112.97(18) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N2 C18 C17 112.88(18) . . ?
N2 C18 C21 114.11(18) . . ?
C17 C18 C21 108.37(19) . . ?
N2 C18 C22 107.05(18) . . ?
C17 C18 C22 106.53(19) . . ?
C21 C18 C22 107.5(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 113.75(18) . . ?
N3 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N3 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N4 C24 C23 113.58(17) . . ?
N4 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N4 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Mg1 Na1 N1 114.2(2) . . . . ?
C1 Mg1 Na1 N1 -161.14(11) . . . . ?
N2 Mg1 Na1 N3 -143.7(2) . . . . ?
N1 Mg1 Na1 N3 102.03(12) . . . . ?
C1 Mg1 Na1 N3 -59.11(14) . . . . ?
N2 Mg1 Na1 N4 -15.5(2) . . . . ?
N1 Mg1 Na1 N4 -129.72(9) . . . . ?
C1 Mg1 Na1 N4 69.14(11) . . . . ?
N2 Mg1 Na1 C1 -84.6(2) . . . . ?
N1 Mg1 Na1 C1 161.14(11) . . . . ?
N2 Mg1 N1 C5 94.36(16) . . . . ?
C1 Mg1 N1 C5 -88.28(16) . . . . ?
Na1 Mg1 N1 C5 -105.10(14) . . . . ?
N2 Mg1 N1 C9 -56.38(18) . . . . ?
C1 Mg1 N1 C9 120.98(15) . . . . ?
Na1 Mg1 N1 C9 104.16(15) . . . . ?
N2 Mg1 N1 Na1 -160.54(8) . . . . ?
C1 Mg1 N1 Na1 16.82(10) . . . . ?
N3 Na1 N1 C5 -20.88(16) . . . . ?
N4 Na1 N1 C5 -154.61(12) . . . . ?
C1 Na1 N1 C5 104.31(13) . . . . ?
Mg1 Na1 N1 C5 117.42(13) . . . . ?
N3 Na1 N1 C9 102.03(14) . . . . ?
N4 Na1 N1 C9 -31.70(16) . . . . ?
C1 Na1 N1 C9 -132.77(13) . . . . ?
Mg1 Na1 N1 C9 -119.66(13) . . . . ?
N3 Na1 N1 Mg1 -138.31(8) . . . . ?
N4 Na1 N1 Mg1 87.96(10) . . . . ?
C1 Na1 N1 Mg1 -13.11(8) . . . . ?
N1 Mg1 N2 C18 100.25(17) . . . . ?
C1 Mg1 N2 C18 -76.88(18) . . . . ?
Na1 Mg1 N2 C18 -1.5(3) . . . . ?
N1 Mg1 N2 C14 -75.68(17) . . . . ?
C1 Mg1 N2 C14 107.19(16) . . . . ?
Na1 Mg1 N2 C14 -177.38(16) . . . . ?
N1 Na1 N3 C25 -16.2(2) . . . . ?
N4 Na1 N3 C25 135.22(18) . . . . ?
C1 Na1 N3 C25 -129.76(18) . . . . ?
Mg1 Na1 N3 C25 -87.3(2) . . . . ?
N1 Na1 N3 C26 105.95(15) . . . . ?
N4 Na1 N3 C26 -102.63(14) . . . . ?
C1 Na1 N3 C26 -7.61(16) . . . . ?
Mg1 Na1 N3 C26 34.89(19) . . . . ?
N1 Na1 N3 C23 -137.58(13) . . . . ?
N4 Na1 N3 C23 13.85(12) . . . . ?
C1 Na1 N3 C23 108.86(14) . . . . ?
Mg1 Na1 N3 C23 151.37(12) . . . . ?
N1 Na1 N4 C28 -77.64(18) . . . . ?
N3 Na1 N4 C28 133.62(16) . . . . ?
C1 Na1 N4 C28 17.87(17) . . . . ?
Mg1 Na1 N4 C28 -23.82(17) . . . . ?
N1 Na1 N4 C27 45.81(18) . . . . ?
N3 Na1 N4 C27 -102.92(15) . . . . ?
C1 Na1 N4 C27 141.33(15) . . . . ?
Mg1 Na1 N4 C27 99.63(14) . . . . ?
N1 Na1 N4 C24 164.34(12) . . . . ?
N3 Na1 N4 C24 15.60(12) . . . . ?
C1 Na1 N4 C24 -100.14(13) . . . . ?
Mg1 Na1 N4 C24 -141.84(11) . . . . ?
N2 Mg1 C1 C2 -42.7(2) . . . . ?
N1 Mg1 C1 C2 139.49(16) . . . . ?
Na1 Mg1 C1 C2 155.2(2) . . . . ?
N2 Mg1 C1 Na1 162.02(7) . . . . ?
N1 Mg1 C1 Na1 -15.74(9) . . . . ?
N1 Na1 C1 C2 -93.3(4) . . . . ?
N3 Na1 C1 C2 46.8(4) . . . . ?
N4 Na1 C1 C2 126.6(4) . . . . ?
Mg1 Na1 C1 C2 -106.0(4) . . . . ?
N1 Na1 C1 Mg1 12.63(7) . . . . ?
N3 Na1 C1 Mg1 152.74(7) . . . . ?
N4 Na1 C1 Mg1 -127.44(8) . . . . ?
Mg1 C1 C2 C3 174.93(16) . . . . ?
Na1 C1 C2 C3 -85.7(4) . . . . ?
C1 C2 C3 C4 -66.1(3) . . . . ?
C9 N1 C5 C10 -167.11(17) . . . . ?
Mg1 N1 C5 C10 41.0(2) . . . . ?
Na1 N1 C5 C10 -51.54(17) . . . . ?
C9 N1 C5 C6 -49.4(2) . . . . ?
Mg1 N1 C5 C6 158.68(14) . . . . ?
Na1 N1 C5 C6 66.18(18) . . . . ?
C9 N1 C5 C11 74.4(2) . . . . ?
Mg1 N1 C5 C11 -77.6(2) . . . . ?
Na1 N1 C5 C11 -170.06(15) . . . . ?
N1 C5 C6 C7 52.3(2) . . . . ?
C10 C5 C6 C7 170.05(18) . . . . ?
C11 C5 C6 C7 -75.6(2) . . . . ?
C5 C6 C7 C8 -55.4(3) . . . . ?
C6 C7 C8 C9 55.1(3) . . . . ?
C5 N1 C9 C12 167.63(17) . . . . ?
Mg1 N1 C9 C12 -41.1(2) . . . . ?
Na1 N1 C9 C12 51.54(17) . . . . ?
C5 N1 C9 C8 49.2(2) . . . . ?
Mg1 N1 C9 C8 -159.48(14) . . . . ?
Na1 N1 C9 C8 -66.85(17) . . . . ?
C5 N1 C9 C13 -75.5(2) . . . . ?
Mg1 N1 C9 C13 75.8(2) . . . . ?
Na1 N1 C9 C13 168.45(16) . . . . ?
C7 C8 C9 N1 -51.7(2) . . . . ?
C7 C8 C9 C12 -169.86(18) . . . . ?
C7 C8 C9 C13 76.2(2) . . . . ?
C18 N2 C14 C20 161.70(18) . . . . ?
Mg1 N2 C14 C20 -22.2(2) . . . . ?
C18 N2 C14 C15 44.7(2) . . . . ?
Mg1 N2 C14 C15 -139.22(15) . . . . ?
C18 N2 C14 C19 -80.5(2) . . . . ?
Mg1 N2 C14 C19 95.55(19) . . . . ?
N2 C14 C15 C16 -49.6(3) . . . . ?
C20 C14 C15 C16 -166.6(2) . . . . ?
C19 C14 C15 C16 77.5(2) . . . . ?
C14 C15 C16 C17 54.7(3) . . . . ?
C15 C16 C17 C18 -54.8(3) . . . . ?
C14 N2 C18 C17 -44.9(3) . . . . ?
Mg1 N2 C18 C17 139.02(16) . . . . ?
C14 N2 C18 C21 79.4(2) . . . . ?
Mg1 N2 C18 C21 -96.7(2) . . . . ?
C14 N2 C18 C22 -161.79(18) . . . . ?
Mg1 N2 C18 C22 22.1(2) . . . . ?
C16 C17 C18 N2 49.9(3) . . . . ?
C16 C17 C18 C21 -77.5(2) . . . . ?
C16 C17 C18 C22 167.1(2) . . . . ?
C25 N3 C23 C24 -172.63(18) . . . . ?
C26 N3 C23 C24 68.3(2) . . . . ?
Na1 N3 C23 C24 -43.66(19) . . . . ?
C28 N4 C24 C23 -165.63(19) . . . . ?
C27 N4 C24 C23 75.5(2) . . . . ?
Na1 N4 C24 C23 -45.07(19) . . . . ?
N3 C23 C24 N4 66.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.31
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.047

#===END

#------------------------------------------------------------------
#----------------------Compound 4---------------------------------
#-----------------------------------------------------------------

data_g141
_database_code_depnum_ccdc_archive 'CCDC 244500'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H57 Mg N4 Na'
_chemical_formula_weight         521.10

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   22.7801(4)
_cell_length_b                   14.7272(3)
_cell_length_c                   9.7007(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3254.46(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4205
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7159
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3877
_reflns_number_gt                2722
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Denzo & Collect'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    Shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP in WinGX'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0567P)^2^+1.0634P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3877
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.006
_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 0.26396(3) 0.2500 0.63408(9) 0.0310(2) Uani 1 2 d S . .
Mg1 Mg 0.39153(3) 0.2500 0.49091(7) 0.02257(18) Uani 1 2 d S . .
N2 N 0.46806(7) 0.2500 0.39025(18) 0.0242(4) Uani 1 2 d S . .
N1 N 0.36787(7) 0.2500 0.69793(18) 0.0256(4) Uani 1 2 d S . .
C10 C 0.49577(6) 0.16517(11) 0.34473(16) 0.0268(4) Uani 1 1 d . . .
C11 C 0.50922(7) 0.16542(12) 0.18944(17) 0.0328(4) Uani 1 1 d . . .
H11A H 0.5331 0.1113 0.1667 0.039 Uiso 1 1 calc R . .
H11B H 0.4719 0.1610 0.1377 0.039 Uiso 1 1 calc R . .
C12 C 0.54191(10) 0.2500 0.1432(2) 0.0362(6) Uani 1 2 d S . .
H12A H 0.5456 0.2500 0.0416 0.043 Uiso 1 2 calc SR . .
H12B H 0.5819 0.2500 0.1831 0.043 Uiso 1 2 calc SR . .
C13 C 0.45173(7) 0.08874(11) 0.3712(2) 0.0381(4) Uani 1 1 d . . .
H13A H 0.4451 0.0827 0.4706 0.057 Uiso 1 1 calc R . .
H13B H 0.4673 0.0316 0.3347 0.057 Uiso 1 1 calc R . .
H13C H 0.4145 0.1030 0.3253 0.057 Uiso 1 1 calc R . .
C14 C 0.55239(7) 0.13966(13) 0.42515(18) 0.0360(4) Uani 1 1 d . . .
H14A H 0.5845 0.1800 0.3972 0.054 Uiso 1 1 calc R . .
H14B H 0.5631 0.0766 0.4046 0.054 Uiso 1 1 calc R . .
H14C H 0.5454 0.1462 0.5243 0.054 Uiso 1 1 calc R . .
C5 C 0.37821(7) 0.33534(12) 0.77472(17) 0.0307(4) Uani 1 1 d . . .
C6 C 0.34880(7) 0.33361(13) 0.91803(18) 0.0392(4) Uani 1 1 d . . .
H6A H 0.3610 0.3882 0.9702 0.047 Uiso 1 1 calc R . .
H6B H 0.3057 0.3363 0.9062 0.047 Uiso 1 1 calc R . .
C7 C 0.36427(11) 0.2500 1.0008(2) 0.0432(7) Uani 1 2 d S . .
H7A H 0.4068 0.2500 1.0222 0.052 Uiso 1 2 calc SR . .
H7B H 0.3423 0.2500 1.0888 0.052 Uiso 1 2 calc SR . .
C9 C 0.44399(7) 0.36093(14) 0.79223(19) 0.0435(5) Uani 1 1 d . . .
H9A H 0.4623 0.3198 0.8589 0.065 Uiso 1 1 calc R . .
H9B H 0.4471 0.4236 0.8256 0.065 Uiso 1 1 calc R . .
H9C H 0.4640 0.3556 0.7032 0.065 Uiso 1 1 calc R . .
C8 C 0.34952(8) 0.41228(12) 0.6930(2) 0.0406(4) Uani 1 1 d . . .
H8A H 0.3655 0.4132 0.5992 0.061 Uiso 1 1 calc R . .
H8B H 0.3577 0.4704 0.7383 0.061 Uiso 1 1 calc R . .
H8C H 0.3070 0.4025 0.6892 0.061 Uiso 1 1 calc R . .
C1 C 0.30842(9) 0.2500 0.3763(2) 0.0248(5) Uani 1 2 d S . .
C2 C 0.28186(7) 0.17065(12) 0.32705(18) 0.0361(4) Uani 1 1 d . . .
H2 H 0.2968 0.1140 0.3580 0.043 Uiso 1 1 calc R . .
C3 C 0.23475(8) 0.16997(14) 0.2352(2) 0.0450(5) Uani 1 1 d . . .
H3 H 0.2187 0.1139 0.2049 0.054 Uiso 1 1 calc R . .
C4 C 0.21163(10) 0.2500 0.1886(3) 0.0415(7) Uani 1 2 d S . .
H4 H 0.1800 0.2500 0.1249 0.050 Uiso 1 2 calc SR . .
N3 N 0.1844(4) 0.1318(5) 0.6877(11) 0.0295(14) Uani 0.50 1 d P . 1
C15 C 0.13108(15) 0.1870(3) 0.6620(4) 0.0363(8) Uani 0.50 1 d P . 1
H15A H 0.1017 0.1679 0.7313 0.044 Uiso 0.50 1 calc PR . 1
H15B H 0.1157 0.1679 0.5711 0.044 Uiso 0.50 1 calc PR . 1
C16 C 0.1857(9) 0.0966(13) 0.8351(16) 0.038(2) Uani 0.50 1 d P . 1
H16A H 0.1492 0.0636 0.8545 0.057 Uiso 0.50 1 calc PR . 1
H16B H 0.1894 0.1478 0.8990 0.057 Uiso 0.50 1 calc PR . 1
H16C H 0.2192 0.0557 0.8469 0.057 Uiso 0.50 1 calc PR . 1
C17 C 0.18217(17) 0.0521(3) 0.5983(4) 0.0419(9) Uani 0.50 1 d P . 1
H17A H 0.1461 0.0180 0.6168 0.063 Uiso 0.50 1 calc PR . 1
H17B H 0.2163 0.0134 0.6164 0.063 Uiso 0.50 1 calc PR . 1
H17C H 0.1826 0.0716 0.5017 0.063 Uiso 0.50 1 calc PR . 1
N3A N 0.1755(4) 0.1596(5) 0.6983(11) 0.0328(15) Uani 0.50 1 d P . 2
C15A C 0.12961(13) 0.2251(2) 0.7389(4) 0.0329(9) Uani 0.50 1 d P . 2
H15C H 0.0951 0.2082 0.6826 0.040 Uiso 0.50 1 calc PR . 2
H15D H 0.1195 0.2082 0.8348 0.040 Uiso 0.50 1 calc PR . 2
C16A C 0.16201(18) 0.1182(3) 0.5650(5) 0.0594(13) Uani 0.50 1 d P . 2
H16D H 0.1942 0.0779 0.5377 0.089 Uiso 0.50 1 calc PR . 2
H16E H 0.1571 0.1658 0.4955 0.089 Uiso 0.50 1 calc PR . 2
H16F H 0.1257 0.0829 0.5725 0.089 Uiso 0.50 1 calc PR . 2
C17A C 0.1811(8) 0.0943(13) 0.8035(15) 0.054(4) Uani 0.50 1 d P . 2
H17D H 0.1431 0.0644 0.8180 0.081 Uiso 0.50 1 calc PR . 2
H17E H 0.1934 0.1242 0.8890 0.081 Uiso 0.50 1 calc PR . 2
H17F H 0.2104 0.0491 0.7766 0.081 Uiso 0.50 1 calc PR . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.0194(4) 0.0422(6) 0.0314(5) 0.000 0.0031(3) 0.000
Mg1 0.0176(3) 0.0264(4) 0.0237(4) 0.000 0.0016(3) 0.000
N2 0.0198(8) 0.0236(10) 0.0292(10) 0.000 0.0031(7) 0.000
N1 0.0220(9) 0.0310(10) 0.0237(9) 0.000 0.0004(7) 0.000
C10 0.0213(7) 0.0275(9) 0.0315(8) 0.0007(7) 0.0027(6) 0.0023(6)
C11 0.0296(8) 0.0362(10) 0.0324(9) -0.0066(8) 0.0020(7) 0.0043(7)
C12 0.0318(12) 0.0521(17) 0.0248(11) 0.000 0.0060(10) 0.000
C13 0.0312(9) 0.0279(9) 0.0551(11) -0.0035(8) 0.0071(8) 0.0005(7)
C14 0.0276(8) 0.0402(10) 0.0401(10) 0.0082(8) 0.0008(7) 0.0074(7)
C5 0.0259(8) 0.0357(9) 0.0304(9) -0.0046(7) 0.0030(6) -0.0036(7)
C6 0.0339(9) 0.0516(12) 0.0320(9) -0.0130(8) 0.0056(7) -0.0029(8)
C7 0.0332(13) 0.073(2) 0.0228(12) 0.000 0.0024(10) 0.000
C9 0.0334(9) 0.0564(12) 0.0407(10) -0.0073(9) 0.0004(8) -0.0145(9)
C8 0.0374(9) 0.0350(10) 0.0494(11) -0.0009(9) 0.0094(8) -0.0017(8)
C1 0.0211(10) 0.0313(12) 0.0221(11) 0.000 0.0038(8) 0.000
C2 0.0323(9) 0.0325(10) 0.0436(10) 0.0004(8) -0.0067(8) -0.0012(7)
C3 0.0361(10) 0.0499(12) 0.0489(11) -0.0075(10) -0.0085(8) -0.0127(9)
C4 0.0218(11) 0.067(2) 0.0357(13) 0.000 -0.0050(10) 0.000
N3 0.022(3) 0.033(4) 0.033(3) -0.005(3) 0.0036(19) 0.002(2)
C15 0.0195(17) 0.039(2) 0.050(2) -0.0043(19) -0.0025(16) 0.0002(15)
C16 0.045(5) 0.035(4) 0.035(3) 0.008(3) 0.004(3) -0.005(3)
C17 0.044(2) 0.036(2) 0.046(2) -0.0070(19) 0.0053(17) -0.0063(18)
N3A 0.024(3) 0.032(4) 0.042(3) -0.004(3) 0.009(2) 0.000(3)
C15A 0.0194(14) 0.027(3) 0.052(2) 0.0000(16) 0.0091(14) -0.0045(12)
C16A 0.040(2) 0.059(3) 0.079(3) -0.032(3) 0.007(2) -0.007(2)
C17A 0.027(3) 0.053(6) 0.082(11) 0.033(6) 0.014(6) 0.005(3)

_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 N1 2.4468(19) . ?
Na1 N3A 2.493(10) . ?
Na1 N3A 2.493(10) 8_565 ?
Na1 N3 2.566(10) . ?
Na1 N3 2.566(10) 8_565 ?
Na1 C1 2.698(2) . ?
Na1 C16A 3.100(4) 8_565 ?
Na1 Mg1 3.2211(10) . ?
Mg1 N2 1.9981(18) . ?
Mg1 N1 2.0793(19) . ?
Mg1 C1 2.196(2) . ?
N2 C10 1.4677(18) . ?
N2 C10 1.4677(18) 8_565 ?
N1 C5 1.4799(18) 8_565 ?
N1 C5 1.4799(18) . ?
C10 C13 1.530(2) . ?
C10 C11 1.537(2) . ?
C10 C14 1.554(2) . ?
C11 C12 1.519(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C11 1.519(2) 8_565 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 C8 1.529(2) . ?
C5 C6 1.543(2) . ?
C5 C9 1.554(2) . ?
C6 C7 1.511(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C6 1.511(2) 8_565 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 C2 1.400(2) . ?
C1 C2 1.400(2) 8_565 ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(2) . ?
C3 H3 0.9500 . ?
C4 C3 1.368(2) 8_565 ?
C4 H4 0.9500 . ?
N3 C17 1.459(8) . ?
N3 C15 1.483(7) . ?
N3 C16 1.52(2) . ?
C15 C15 1.856(8) 8_565 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N3A C17A 1.41(2) . ?
N3A C16A 1.463(11) . ?
N3A C15A 1.476(6) . ?
C15A C15A 0.733(6) 8_565 ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Na1 N3A 135.9(2) . . ?
N1 Na1 N3A 135.9(2) . 8_565 ?
N3A Na1 N3A 64.5(2) . 8_565 ?
N1 Na1 N3 129.2(2) . . ?
N3A Na1 N3 10.51(18) . . ?
N3A Na1 N3 75.00(16) 8_565 . ?
N1 Na1 N3 129.2(2) . 8_565 ?
N3A Na1 N3 75.00(16) . 8_565 ?
N3A Na1 N3 10.51(18) 8_565 8_565 ?
N3 Na1 N3 85.5(2) . 8_565 ?
N1 Na1 C1 82.61(6) . . ?
N3A Na1 C1 122.3(2) . . ?
N3A Na1 C1 122.3(2) 8_565 . ?
N3 Na1 C1 116.9(2) . . ?
N3 Na1 C1 116.9(2) 8_565 . ?
N1 Na1 C16A 141.21(10) . 8_565 ?
N3A Na1 C16A 77.47(18) . 8_565 ?
N3A Na1 C16A 27.7(2) 8_565 8_565 ?
N3 Na1 C16A 86.55(18) . 8_565 ?
N3 Na1 C16A 24.5(3) 8_565 8_565 ?
C1 Na1 C16A 94.64(10) . 8_565 ?
N1 Na1 Mg1 40.21(4) . . ?
N3A Na1 Mg1 146.79(13) . . ?
N3A Na1 Mg1 146.79(13) 8_565 . ?
N3 Na1 Mg1 136.42(12) . . ?
N3 Na1 Mg1 136.42(12) 8_565 . ?
C1 Na1 Mg1 42.41(5) . . ?
C16A Na1 Mg1 125.64(8) 8_565 . ?
N2 Mg1 N1 134.28(8) . . ?
N2 Mg1 C1 120.33(8) . . ?
N1 Mg1 C1 105.39(7) . . ?
N2 Mg1 Na1 176.29(6) . . ?
N1 Mg1 Na1 49.43(5) . . ?
C1 Mg1 Na1 55.96(6) . . ?
C10 N2 C10 116.68(16) . 8_565 ?
C10 N2 Mg1 121.48(8) . . ?
C10 N2 Mg1 121.48(8) 8_565 . ?
C5 N1 C5 116.27(17) 8_565 . ?
C5 N1 Mg1 116.42(9) 8_565 . ?
C5 N1 Mg1 116.42(9) . . ?
C5 N1 Na1 106.34(9) 8_565 . ?
C5 N1 Na1 106.34(9) . . ?
Mg1 N1 Na1 90.37(7) . . ?
N2 C10 C13 107.09(12) . . ?
N2 C10 C11 112.24(14) . . ?
C13 C10 C11 107.28(14) . . ?
N2 C10 C14 114.32(14) . . ?
C13 C10 C14 106.39(13) . . ?
C11 C10 C14 109.09(13) . . ?
C12 C11 C10 112.89(15) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C11 110.19(18) . 8_565 ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 8_565 . ?
C11 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 8_565 . ?
H12A C12 H12B 108.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C5 C8 107.48(13) . . ?
N1 C5 C6 111.73(14) . . ?
C8 C5 C6 107.06(14) . . ?
N1 C5 C9 114.48(14) . . ?
C8 C5 C9 106.80(14) . . ?
C6 C5 C9 108.90(13) . . ?
C7 C6 C5 112.99(16) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C6 109.1(2) 8_565 . ?
C6 C7 H7A 109.9 8_565 . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 8_565 . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C1 C2 113.2(2) . 8_565 ?
C2 C1 Mg1 123.05(10) . . ?
C2 C1 Mg1 123.05(10) 8_565 . ?
C2 C1 Na1 98.87(11) . . ?
C2 C1 Na1 98.87(11) 8_565 . ?
Mg1 C1 Na1 81.63(7) . . ?
C3 C2 C1 123.81(17) . . ?
C3 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
C4 C3 C2 120.07(18) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C3 119.0(2) 8_565 . ?
C3 C4 H4 120.5 8_565 . ?
C3 C4 H4 120.5 . . ?
C17 N3 C15 108.2(7) . . ?
C17 N3 C16 106.6(8) . . ?
C15 N3 C16 111.1(9) . . ?
C17 N3 Na1 116.7(5) . . ?
C15 N3 Na1 99.9(4) . . ?
C16 N3 Na1 114.1(9) . . ?
N3 C15 C15 123.3(4) . 8_565 ?
N3 C15 H15A 106.5 . . ?
C15 C15 H15A 106.5 8_565 . ?
N3 C15 H15B 106.5 . . ?
C15 C15 H15B 106.5 8_565 . ?
H15A C15 H15B 106.5 . . ?
C17A N3A C16A 112.0(9) . . ?
C17A N3A C15A 108.4(10) . . ?
C16A N3A C15A 111.1(7) . . ?
C17A N3A Na1 118.3(9) . . ?
C16A N3A Na1 99.9(5) . . ?
C15A N3A Na1 106.9(5) . . ?
C15A C15A N3A 130.8(4) 8_565 . ?
C15A C15A H15C 104.6 8_565 . ?
N3A C15A H15C 104.6 . . ?
C15A C15A H15D 104.6 8_565 . ?
N3A C15A H15D 104.6 . . ?
H15C C15A H15D 105.7 . . ?
N3A C16A H16D 109.5 . . ?
N3A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N3A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N3A C17A H17D 109.5 . . ?
N3A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N3A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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
N1 Na1 Mg1 N2 180.000(1) . . . . ?
N3A Na1 Mg1 N2 77.0(5) . . . . ?
N3A Na1 Mg1 N2 -77.0(5) 8_565 . . . ?
N3 Na1 Mg1 N2 79.8(3) . . . . ?
N3 Na1 Mg1 N2 -79.8(3) 8_565 . . . ?
C1 Na1 Mg1 N2 0.000(1) . . . . ?
C16A Na1 Mg1 N2 -50.40(13) 8_565 . . . ?
N3A Na1 Mg1 N1 -103.0(5) . . . . ?
N3A Na1 Mg1 N1 103.0(5) 8_565 . . . ?
N3 Na1 Mg1 N1 -100.2(3) . . . . ?
N3 Na1 Mg1 N1 100.2(3) 8_565 . . . ?
C1 Na1 Mg1 N1 180.0 . . . . ?
C16A Na1 Mg1 N1 129.60(13) 8_565 . . . ?
N1 Na1 Mg1 C1 180.0 . . . . ?
N3A Na1 Mg1 C1 77.0(5) . . . . ?
N3A Na1 Mg1 C1 -77.0(5) 8_565 . . . ?
N3 Na1 Mg1 C1 79.8(3) . . . . ?
N3 Na1 Mg1 C1 -79.8(3) 8_565 . . . ?
C16A Na1 Mg1 C1 -50.40(13) 8_565 . . . ?
N1 Mg1 N2 C10 93.52(13) . . . . ?
C1 Mg1 N2 C10 -86.48(13) . . . . ?
Na1 Mg1 N2 C10 -86.48(13) . . . . ?
N1 Mg1 N2 C10 -93.52(13) . . . 8_565 ?
C1 Mg1 N2 C10 86.48(13) . . . 8_565 ?
Na1 Mg1 N2 C10 86.48(13) . . . 8_565 ?
N2 Mg1 N1 C5 -71.49(11) . . . 8_565 ?
C1 Mg1 N1 C5 108.51(11) . . . 8_565 ?
Na1 Mg1 N1 C5 108.51(11) . . . 8_565 ?
N2 Mg1 N1 C5 71.49(11) . . . . ?
C1 Mg1 N1 C5 -108.51(11) . . . . ?
Na1 Mg1 N1 C5 -108.51(11) . . . . ?
N2 Mg1 N1 Na1 180.0 . . . . ?
C1 Mg1 N1 Na1 0.0 . . . . ?
N3A Na1 N1 C5 12.1(3) . . . 8_565 ?
N3A Na1 N1 C5 112.4(3) 8_565 . . 8_565 ?
N3 Na1 N1 C5 1.2(3) . . . 8_565 ?
N3 Na1 N1 C5 123.3(2) 8_565 . . 8_565 ?
C1 Na1 N1 C5 -117.74(10) . . . 8_565 ?
C16A Na1 N1 C5 154.04(17) 8_565 . . 8_565 ?
Mg1 Na1 N1 C5 -117.74(10) . . . 8_565 ?
N3A Na1 N1 C5 -112.4(3) . . . . ?
N3A Na1 N1 C5 -12.1(3) 8_565 . . . ?
N3 Na1 N1 C5 -123.3(2) . . . . ?
N3 Na1 N1 C5 -1.2(3) 8_565 . . . ?
C1 Na1 N1 C5 117.74(10) . . . . ?
C16A Na1 N1 C5 29.5(2) 8_565 . . . ?
Mg1 Na1 N1 C5 117.74(10) . . . . ?
N3A Na1 N1 Mg1 129.9(3) . . . . ?
N3A Na1 N1 Mg1 -129.9(3) 8_565 . . . ?
N3 Na1 N1 Mg1 118.9(2) . . . . ?
N3 Na1 N1 Mg1 -118.9(2) 8_565 . . . ?
C1 Na1 N1 Mg1 0.0 . . . . ?
C16A Na1 N1 Mg1 -88.21(16) 8_565 . . . ?
C10 N2 C10 C13 -165.56(12) 8_565 . . . ?
Mg1 N2 C10 C13 7.72(19) . . . . ?
C10 N2 C10 C11 -48.1(2) 8_565 . . . ?
Mg1 N2 C10 C11 125.21(13) . . . . ?
C10 N2 C10 C14 76.9(2) 8_565 . . . ?
Mg1 N2 C10 C14 -109.85(14) . . . . ?
N2 C10 C11 C12 50.21(18) . . . . ?
C13 C10 C11 C12 167.59(14) . . . . ?
C14 C10 C11 C12 -77.55(18) . . . . ?
C10 C11 C12 C11 -53.1(2) . . . 8_565 ?
C5 N1 C5 C8 -164.73(11) 8_565 . . . ?
Mg1 N1 C5 C8 52.23(15) . . . . ?
Na1 N1 C5 C8 -46.58(14) . . . . ?
C5 N1 C5 C6 -47.6(2) 8_565 . . . ?
Mg1 N1 C5 C6 169.41(11) . . . . ?
Na1 N1 C5 C6 70.60(14) . . . . ?
C5 N1 C5 C9 76.8(2) 8_565 . . . ?
Mg1 N1 C5 C9 -66.22(17) . . . . ?
Na1 N1 C5 C9 -165.02(12) . . . . ?
N1 C5 C6 C7 51.52(19) . . . . ?
C8 C5 C6 C7 168.95(15) . . . . ?
C9 C5 C6 C7 -75.92(19) . . . . ?
C5 C6 C7 C6 -55.6(2) . . . 8_565 ?
N2 Mg1 C1 C2 84.83(16) . . . . ?
N1 Mg1 C1 C2 -95.17(16) . . . . ?
Na1 Mg1 C1 C2 -95.17(16) . . . . ?
N2 Mg1 C1 C2 -84.83(16) . . . 8_565 ?
N1 Mg1 C1 C2 95.17(16) . . . 8_565 ?
Na1 Mg1 C1 C2 95.17(16) . . . 8_565 ?
N2 Mg1 C1 Na1 180.0 . . . . ?
N1 Mg1 C1 Na1 0.0 . . . . ?
N1 Na1 C1 C2 122.34(10) . . . . ?
N3A Na1 C1 C2 -18.5(2) . . . . ?
N3A Na1 C1 C2 -96.8(2) 8_565 . . . ?
N3 Na1 C1 C2 -8.1(2) . . . . ?
N3 Na1 C1 C2 -107.2(2) 8_565 . . . ?
C16A Na1 C1 C2 -96.58(14) 8_565 . . . ?
Mg1 Na1 C1 C2 122.34(10) . . . . ?
N1 Na1 C1 C2 -122.34(10) . . . 8_565 ?
N3A Na1 C1 C2 96.8(2) . . . 8_565 ?
N3A Na1 C1 C2 18.5(2) 8_565 . . 8_565 ?
N3 Na1 C1 C2 107.2(2) . . . 8_565 ?
N3 Na1 C1 C2 8.1(2) 8_565 . . 8_565 ?
C16A Na1 C1 C2 18.73(15) 8_565 . . 8_565 ?
Mg1 Na1 C1 C2 -122.34(10) . . . 8_565 ?
N1 Na1 C1 Mg1 0.0 . . . . ?
N3A Na1 C1 Mg1 -140.83(19) . . . . ?
N3A Na1 C1 Mg1 140.83(19) 8_565 . . . ?
N3 Na1 C1 Mg1 -130.44(19) . . . . ?
N3 Na1 C1 Mg1 130.44(19) 8_565 . . . ?
C16A Na1 C1 Mg1 141.08(10) 8_565 . . . ?
C2 C1 C2 C3 1.7(3) 8_565 . . . ?
Mg1 C1 C2 C3 -168.89(15) . . . . ?
Na1 C1 C2 C3 105.37(18) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C3 -1.0(4) . . . 8_565 ?
N1 Na1 N3 C17 -81.7(7) . . . . ?
N3A Na1 N3 C17 145(3) . . . . ?
N3A Na1 N3 C17 140.5(9) 8_565 . . . ?
N3 Na1 N3 C17 139.4(4) 8_565 . . . ?
C1 Na1 N3 C17 21.5(6) . . . . ?
C16A Na1 N3 C17 114.9(6) 8_565 . . . ?
Mg1 Na1 N3 C17 -26.7(8) . . . . ?
N1 Na1 N3 C15 162.0(3) . . . . ?
N3A Na1 N3 C15 29(2) . . . . ?
N3A Na1 N3 C15 24.2(2) 8_565 . . . ?
N3 Na1 N3 C15 23.2(7) 8_565 . . . ?
C1 Na1 N3 C15 -94.8(4) . . . . ?
C16A Na1 N3 C15 -1.3(5) 8_565 . . . ?
Mg1 Na1 N3 C15 -142.9(3) . . . . ?
N1 Na1 N3 C16 43.4(9) . . . . ?
N3A Na1 N3 C16 -90(3) . . . . ?
N3A Na1 N3 C16 -94.4(9) 8_565 . . . ?
N3 Na1 N3 C16 -95.4(8) 8_565 . . . ?
C1 Na1 N3 C16 146.6(8) . . . . ?
C16A Na1 N3 C16 -120.0(8) 8_565 . . . ?
Mg1 Na1 N3 C16 98.5(8) . . . . ?
C17 N3 C15 C15 -142.8(4) . . . 8_565 ?
C16 N3 C15 C15 100.6(9) . . . 8_565 ?
Na1 N3 C15 C15 -20.2(6) . . . 8_565 ?
N1 Na1 N3A C17A 5.4(10) . . . . ?
N3A Na1 N3A C17A -125.3(8) 8_565 . . . ?
N3 Na1 N3A C17A 59(2) . . . . ?
N3 Na1 N3A C17A -126.2(10) 8_565 . . . ?
C1 Na1 N3A C17A 121.2(9) . . . . ?
C16A Na1 N3A C17A -151.3(9) 8_565 . . . ?
Mg1 Na1 N3A C17A 70.1(11) . . . . ?
N1 Na1 N3A C16A -116.3(4) . . . . ?
N3A Na1 N3A C16A 113.0(3) 8_565 . . . ?
N3 Na1 N3A C16A -62(2) . . . . ?
N3 Na1 N3A C16A 112.1(6) 8_565 . . . ?
C1 Na1 N3A C16A -0.5(5) . . . . ?
C16A Na1 N3A C16A 87.0(4) 8_565 . . . ?
Mg1 Na1 N3A C16A -51.6(7) . . . . ?
N1 Na1 N3A C15A 127.9(4) . . . . ?
N3A Na1 N3A C15A -2.8(7) 8_565 . . . ?
N3 Na1 N3A C15A -178(3) . . . . ?
N3 Na1 N3A C15A -3.6(3) 8_565 . . . ?
C1 Na1 N3A C15A -116.3(5) . . . . ?
C16A Na1 N3A C15A -28.7(5) 8_565 . . . ?
Mg1 Na1 N3A C15A -167.4(2) . . . . ?
C17A N3A C15A C15A 131.6(9) . . . 8_565 ?
C16A N3A C15A C15A -105.0(6) . . . 8_565 ?
Na1 N3A C15A C15A 3.1(8) . . . 8_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.041

#===END