#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:05:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180247 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/33/7113383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7113383
loop_
_publ_author_name
'Hevia, Eva'
'Gallagher, Daniel J.'
'Kennedy, Alan R.'
'Mulvey, Robert E.'
'O'Hara, Charles T'
'Talmard, Christine'
_publ_section_title
;
 Isolation and characterisation of the mixed-metal alkyl amide
 [(TMEDA)Na(mu-Bu)(mu-TMP)Mg(TMP)], an unexpected chelate-trapped
 intermediate in the formation of inverse crowns.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2422
_journal_page_last               2423
_journal_paper_doi               10.1039/b410293b
_journal_year                    2004
_chemical_formula_sum            'C30 H57 Mg N4 Na'
_chemical_formula_weight         521.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7801(4)
_cell_length_b                   14.7272(3)
_cell_length_c                   9.7007(2)
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3254.46(11)
_computing_data_collection       'Denzo & Collect'
_computing_molecular_graphics    'ORTEP in WinGX'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+1.0634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                2722
_reflns_number_total             3877
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b410293b.txt
_cod_data_source_block           g141
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7113383
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'
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_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_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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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
