#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:19:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180257 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/43/7114368.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_7114368
loop_
_publ_author_name
'Drewette, Katy J.'
'Henderson, Kenneth W.'
'Kennedy, Alan R.'
'Mulvey, Robert E.'
'O’Hara, Charles T.'
'Rowlings, René B.'
_publ_section_title
;
 Alkoxide binding in inverse crown chemistry: rational synthesis of a
 series of composite alkali metal--magnesium--alkoxide--diisopropylamides
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1176
_journal_paper_doi               10.1039/b202549c
_journal_year                    2002
_chemical_formula_sum            'C32 H74 Mg2 N4 Na2 O2'
_chemical_formula_weight         641.55
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.339(1)
_cell_angle_beta                 108.296(1)
_cell_angle_gamma                108.270(1)
_cell_formula_units_Z            1
_cell_length_a                   9.6321(2)
_cell_length_b                   10.3272(2)
_cell_length_c                   11.4653(2)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     978.18(4)
_computing_cell_refinement       'Denzo and Collect'
_computing_data_collection       'Denzo and Collect'
_computing_data_reduction        'Denzo and Collect and scalepack'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8633
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²+0.2207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                3652
_reflns_number_total             4460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202549c.txt
_cod_data_source_block           g39
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.2207P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.2207P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        978.18(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
Mg1 Mg 0.40992(4) 0.89610(4) 0.85920(3) 0.01873(10) Uani 1 d
Na1 Na 0.58697(6) 0.81023(5) 1.07319(4) 0.02864(13) Uani 1 d
N1 N 0.45061(11) 0.71102(10) 0.83460(9) 0.0221(2) Uani 1 d
N2 N 0.72032(11) 1.02447(10) 1.26384(9) 0.0228(2) Uani 1 d
O1 O 0.38610(9) 0.92864(8) 1.02983(7) 0.02170(17) Uani 1 d
C1 C 0.25832(14) 0.87015(13) 1.06652(12) 0.0243(2) Uani 1 d
C2 C 0.25297(15) 0.73537(13) 1.10338(13) 0.0259(3) Uani 1 d
C3 C 0.12758(16) 0.68194(14) 1.15740(14) 0.0308(3) Uani 1 d
C4 C 0.1420(2) 0.56303(17) 1.21481(17) 0.0436(4) Uani 1 d
C5 C 0.30116(14) 0.58414(12) 0.79131(12) 0.0247(2) Uani 1 d
C6 C 0.21625(17) 0.50674(15) 0.64518(13) 0.0346(3) Uani 1 d
C7 C 0.31928(17) 0.47196(14) 0.86029(14) 0.0322(3) Uani 1 d
C8 C 0.56529(14) 0.68103(13) 0.78521(12) 0.0260(3) Uani 1 d
C9 C 0.56374(19) 0.72461(18) 0.66388(14) 0.0364(3) Uani 1 d
C10 C 0.73395(15) 0.75508(15) 0.88915(14) 0.0306(3) Uani 1 d
C11 C 0.65572(15) 0.99002(13) 1.36034(11) 0.0263(3) Uani 1 d
C12 C 0.66777(19) 0.85507(16) 1.39297(15) 0.0364(3) Uani 1 d
C13 C 0.72343(19) 1.11280(16) 1.48697(13) 0.0369(3) Uani 1 d
C14 C 0.89512(14) 1.07332(13) 1.31513(12) 0.0262(3) Uani 1 d
C15 C 0.94938(18) 0.97981(16) 1.23592(17) 0.0387(3) Uani 1 d
C16 C 0.97776(17) 1.22832(15) 1.32234(16) 0.0359(3) Uani 1 d
H1 H 0.2635(16) 0.9403(14) 1.1405(13) 0.026(3) Uiso 1 d
H2 H 0.1533(18) 0.8477(14) 0.9958(14) 0.030(3) Uiso 1 d
H3 H 0.3583(18) 0.7543(15) 1.1695(14) 0.034(4) Uiso 1 d
H4 H 0.2337(17) 0.6597(16) 1.0296(15) 0.036(4) Uiso 1 d
H5 H 0.1367(19) 0.7643(17) 1.2266(16) 0.044(4) Uiso 1 d
H6 H 0.021(2) 0.6480(17) 1.0890(17) 0.046(4) Uiso 1 d
H7 H 0.250(2) 0.5979(18) 1.2835(18) 0.051(5) Uiso 1 d
H8 H 0.132(2) 0.481(2) 1.148(2) 0.068(6) Uiso 1 d
H9 H 0.062(2) 0.5284(19) 1.2499(17) 0.060(5) Uiso 1 d
H10 H 0.2258(15) 0.6176(13) 0.8180(12) 0.022(3) Uiso 1 d
H11 H 0.1986(17) 0.5727(16) 0.5984(14) 0.035(4) Uiso 1 d
H12 H 0.2793(18) 0.4598(16) 0.6147(15) 0.040(4) Uiso 1 d
H13 H 0.111(2) 0.4357(17) 0.6263(15) 0.044(4) Uiso 1 d
H14 H 0.3948(19) 0.4348(16) 0.8426(15) 0.041(4) Uiso 1 d
H15 H 0.2200(19) 0.3919(17) 0.8279(15) 0.039(4) Uiso 1 d
H16 H 0.3578(18) 0.5105(16) 0.9535(16) 0.036(4) Uiso 1 d
H17 H 0.5420(15) 0.5768(14) 0.7622(13) 0.025(3) Uiso 1 d
H18 H 0.459(2) 0.6771(17) 0.5952(16) 0.044(4) Uiso 1 d
H19 H 0.638(2) 0.6987(17) 0.6333(16) 0.050(4) Uiso 1 d
H20 H 0.5925(19) 0.8287(18) 0.6830(15) 0.044(4) Uiso 1 d
H21 H 0.7449(17) 0.7149(15) 0.9612(15) 0.034(4) Uiso 1 d
H22 H 0.7596(18) 0.8602(17) 0.9225(15) 0.040(4) Uiso 1 d
H23 H 0.8130(19) 0.7430(16) 0.8567(15) 0.042(4) Uiso 1 d
H24 H 0.5366(17) 0.9685(14) 1.3203(13) 0.026(3) Uiso 1 d
H25 H 0.781(2) 0.8682(17) 1.4333(16) 0.047(4) Uiso 1 d
H26 H 0.6154(19) 0.7719(18) 1.3146(17) 0.044(4) Uiso 1 d
H27 H 0.619(2) 0.8329(17) 1.4533(17) 0.049(4) Uiso 1 d
H28 H 0.664(2) 1.0876(17) 1.5401(16) 0.047(4) Uiso 1 d
H29 H 0.717(2) 1.2033(19) 1.4680(17) 0.054(5) Uiso 1 d
H30 H 0.836(2) 1.1325(16) 1.5395(15) 0.043(4) Uiso 1 d
H31 H 0.9345(16) 1.0671(14) 1.4038(14) 0.031(4) Uiso 1 d
H32 H 1.066(2) 1.0109(17) 1.2733(16) 0.048(4) Uiso 1 d
H33 H 0.9122(19) 0.9836(16) 1.1439(17) 0.042(4) Uiso 1 d
H34 H 0.905(2) 0.8845(19) 1.2385(16) 0.047(4) Uiso 1 d
H35 H 1.092(2) 1.2591(16) 1.3589(15) 0.044(4) Uiso 1 d
H36 H 0.9434(19) 1.2382(17) 1.2361(17) 0.044(4) Uiso 1 d
H37 H 0.9500(18) 1.2885(17) 1.3742(16) 0.043(4) Uiso 1 d
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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Mg1 O1 79.58(3) . 2_677
O1 Mg1 N2 111.84(4) . 2_677
O1 Mg1 N2 102.87(4) 2_677 2_677
O1 Mg1 N1 104.42(4) . .
O1 Mg1 N1 111.73(4) 2_677 .
N2 Mg1 N1 133.44(4) 2_677 .
O1 Mg1 Na1 58.24(3) . .
O1 Mg1 Na1 74.06(3) 2_677 .
N2 Mg1 Na1 169.82(3) 2_677 .
N1 Mg1 Na1 55.63(3) . .
O1 Mg1 Na1 73.91(3) . 2_677
O1 Mg1 Na1 57.94(3) 2_677 2_677
N2 Mg1 Na1 54.82(3) 2_677 2_677
N1 Mg1 Na1 169.63(3) . 2_677
Na1 Mg1 Na1 116.867(15) . 2_677
O1 Mg1 Mg1 39.92(2) . 2_677
O1 Mg1 Mg1 39.67(2) 2_677 2_677
N2 Mg1 Mg1 112.76(3) 2_677 2_677
N1 Mg1 Mg1 113.78(3) . 2_677
Na1 Mg1 Mg1 58.614(15) . 2_677
Na1 Mg1 Mg1 58.253(14) 2_677 2_677
N2 Na1 N1 147.07(4) . .
N2 Na1 O1 78.76(3) . .
N1 Na1 O1 79.38(3) . .
N2 Na1 C10 122.16(4) . .
N1 Na1 C10 53.16(3) . .
O1 Na1 C10 121.16(3) . .
N2 Na1 Mg1 105.74(3) . .
N1 Na1 Mg1 43.20(2) . .
O1 Na1 Mg1 42.059(19) . .
C10 Na1 Mg1 79.46(3) . .
N2 Na1 Mg1 42.86(2) . 2_677
N1 Na1 Mg1 105.95(3) . 2_677
O1 Na1 Mg1 42.16(2) . 2_677
C10 Na1 Mg1 115.26(3) . 2_677
Mg1 Na1 Mg1 63.133(15) . 2_677
N2 Na1 O1 73.54(3) . 2_677
N1 Na1 O1 73.68(3) . 2_677
O1 Na1 O1 53.45(3) . 2_677
C10 Na1 O1 78.87(3) . 2_677
Mg1 Na1 O1 39.020(17) . 2_677
Mg1 Na1 O1 38.748(16) 2_677 2_677
N2 Na1 C15 51.65(4) . .
N1 Na1 C15 127.34(4) . .
O1 Na1 C15 123.45(4) . .
C10 Na1 C15 76.18(4) . .
Mg1 Na1 C15 121.75(4) . .
Mg1 Na1 C15 81.30(3) 2_677 .
O1 Na1 C15 84.39(4) 2_677 .
N2 Na1 H21 121.6(3) . .
N1 Na1 H21 65.4(3) . .
O1 Na1 H21 139.6(3) . .
C10 Na1 H21 18.9(3) . .
Mg1 Na1 H21 97.6(3) . .
Mg1 Na1 H21 129.6(3) 2_677 .
O1 Na1 H21 96.2(3) 2_677 .
C15 Na1 H21 70.4(3) . .
C5 N1 C8 112.53(9) . .
C5 N1 Mg1 110.79(7) . .
C8 N1 Mg1 127.32(7) . .
C5 N1 Na1 112.76(7) . .
C8 N1 Na1 107.50(7) . .
Mg1 N1 Na1 81.16(3) . .
C11 N2 C14 112.25(9) . .
C11 N2 Mg1 112.31(7) . 2_677
C14 N2 Mg1 125.32(7) . 2_677
C11 N2 Na1 107.47(7) . .
C14 N2 Na1 112.19(7) . .
Mg1 N2 Na1 82.32(4) 2_677 .
C1 O1 Mg1 133.23(7) . .
C1 O1 Mg1 125.52(7) . 2_677
Mg1 O1 Mg1 100.42(3) . 2_677
C1 O1 Na1 113.62(6) . .
Mg1 O1 Na1 79.70(3) . .
Mg1 O1 Na1 79.90(3) 2_677 .
O1 C1 C2 113.49(9) . .
O1 C1 H1 111.2(8) . .
C2 C1 H1 107.7(8) . .
O1 C1 H2 111.2(8) . .
C2 C1 H2 108.3(8) . .
H1 C1 H2 104.6(11) . .
C1 C2 C3 113.55(10) . .
C1 C2 H3 109.2(8) . .
C3 C2 H3 108.1(8) . .
C1 C2 H4 110.2(9) . .
C3 C2 H4 109.0(9) . .
H3 C2 H4 106.5(12) . .
C4 C3 C2 112.95(12) . .
C4 C3 H5 108.7(9) . .
C2 C3 H5 109.7(9) . .
C4 C3 H6 109.4(9) . .
C2 C3 H6 109.4(9) . .
H5 C3 H6 106.6(13) . .
C3 C4 H7 108.9(10) . .
C3 C4 H8 109.4(11) . .
H7 C4 H8 106.6(15) . .
C3 C4 H9 113.4(10) . .
H7 C4 H9 109.5(14) . .
H8 C4 H9 108.9(16) . .
N1 C5 C6 116.48(10) . .
N1 C5 C7 113.13(10) . .
C6 C5 C7 108.11(10) . .
N1 C5 H10 106.8(7) . .
C6 C5 H10 106.8(8) . .
C7 C5 H10 104.7(7) . .
C5 C6 H11 110.8(9) . .
C5 C6 H12 110.6(9) . .
H11 C6 H12 109.7(12) . .
C5 C6 H13 109.3(9) . .
H11 C6 H13 106.1(13) . .
H12 C6 H13 110.2(13) . .
C5 C7 H14 110.9(9) . .
C5 C7 H15 109.7(9) . .
H14 C7 H15 106.3(13) . .
C5 C7 H16 112.7(9) . .
H14 C7 H16 107.0(13) . .
H15 C7 H16 110.0(12) . .
N1 C8 C10 110.69(10) . .
N1 C8 C9 114.03(10) . .
C10 C8 C9 108.81(11) . .
N1 C8 H17 110.5(7) . .
C10 C8 H17 105.9(8) . .
C9 C8 H17 106.5(8) . .
C8 C9 H18 110.8(9) . .
C8 C9 H19 110.7(10) . .
H18 C9 H19 108.2(14) . .
C8 C9 H20 109.8(9) . .
H18 C9 H20 107.6(13) . .
H19 C9 H20 109.8(13) . .
C8 C10 Na1 86.71(7) . .
C8 C10 H21 111.1(9) . .
Na1 C10 H21 58.3(8) . .
C8 C10 H22 109.2(9) . .
Na1 C10 H22 68.9(8) . .
H21 C10 H22 109.1(12) . .
C8 C10 H23 112.2(9) . .
Na1 C10 H23 159.9(9) . .
H21 C10 H23 106.2(12) . .
H22 C10 H23 109.0(12) . .
N2 C11 C12 113.77(10) . .
N2 C11 C13 115.25(11) . .
C12 C11 C13 108.80(11) . .
N2 C11 H24 106.8(7) . .
C12 C11 H24 106.1(7) . .
C13 C11 H24 105.3(7) . .
C11 C12 H25 110.9(9) . .
C11 C12 H26 110.9(9) . .
H25 C12 H26 107.5(13) . .
C11 C12 H27 111.5(10) . .
H25 C12 H27 107.3(13) . .
H26 C12 H27 108.6(14) . .
C11 C13 H28 110.6(10) . .
C11 C13 H29 110.3(10) . .
H28 C13 H29 108.8(13) . .
C11 C13 H30 111.6(9) . .
H28 C13 H30 106.4(13) . .
H29 C13 H30 109.0(14) . .
N2 C14 C16 112.50(10) . .
N2 C14 C15 112.28(11) . .
C16 C14 C15 108.52(11) . .
N2 C14 H31 109.5(8) . .
C16 C14 H31 107.3(8) . .
C15 C14 H31 106.5(8) . .
C14 C15 Na1 83.87(7) . .
C14 C15 H32 111.5(10) . .
Na1 C15 H32 164.3(9) . .
C14 C15 H33 109.3(9) . .
Na1 C15 H33 65.4(9) . .
H32 C15 H33 110.0(13) . .
C14 C15 H34 107.9(10) . .
Na1 C15 H34 63.6(10) . .
H32 C15 H34 107.0(13) . .
H33 C15 H34 111.0(14) . .
C14 C16 H35 111.1(9) . .
C14 C16 H36 109.6(10) . .
H35 C16 H36 109.5(13) . .
C14 C16 H37 110.0(10) . .
H35 C16 H37 108.4(14) . .
H36 C16 H37 108.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.0216(8) .
Mg1 O1 2.0320(9) 2_677
Mg1 N2 2.0460(10) 2_677
Mg1 N1 2.0572(10) .
Mg1 Na1 2.9692(6) .
Mg1 Na1 2.9807(6) 2_677
Mg1 Mg1 3.1147(7) 2_677
Na1 N2 2.4582(11) .
Na1 N1 2.4803(11) .
Na1 O1 2.5659(9) .
Na1 C10 2.9548(14) .
Na1 Mg1 2.9807(6) 2_677
Na1 O1 3.1035(9) 2_677
Na1 C15 3.1046(16) .
Na1 H21 2.578(14) .
N1 C5 1.4734(15) .
N1 C8 1.4768(14) .
N2 C11 1.4740(15) .
N2 C14 1.4746(15) .
N2 Mg1 2.0460(10) 2_677
O1 C1 1.4167(13) .
O1 Mg1 2.0320(8) 2_677
C1 C2 1.5161(16) .
C1 H1 0.989(14) .
C1 H2 1.002(15) .
C2 C3 1.5236(16) .
C2 H3 0.991(16) .
C2 H4 0.967(15) .
C3 C4 1.517(2) .
C3 H5 1.014(16) .
C3 H6 0.978(18) .
C4 H7 0.988(19) .
C4 H8 0.99(2) .
C4 H9 0.978(19) .
C5 C6 1.5375(18) .
C5 C7 1.5385(17) .
C5 H10 1.000(13) .
C6 H11 0.962(15) .
C6 H12 0.991(16) .
C6 H13 0.977(17) .
C7 H14 0.978(16) .
C7 H15 0.952(16) .
C7 H16 0.971(16) .
C8 C10 1.5240(18) .
C8 C9 1.5342(18) .
C8 H17 0.994(13) .
C9 H18 0.967(18) .
C9 H19 0.975(17) .
C9 H20 0.985(17) .
C10 H21 0.981(15) .
C10 H22 1.005(16) .
C10 H23 0.977(16) .
C11 C12 1.5353(18) .
C11 C13 1.5386(18) .
C11 H24 1.024(14) .
C12 H25 0.991(18) .
C12 H26 0.983(17) .
C12 H27 0.969(17) .
C13 H28 0.975(17) .
C13 H29 1.012(18) .
C13 H30 0.990(17) .
C14 C16 1.5215(18) .
C14 C15 1.5265(18) .
C14 H31 0.989(15) .
C15 H32 0.986(18) .
C15 H33 1.015(17) .
C15 H34 0.953(17) .
C16 H35 0.966(17) .
C16 H36 0.975(17) .
C16 H37 0.940(16) .
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
O1 Mg1 Na1 N2 -52.08(4) . .
O1 Mg1 Na1 N2 35.38(4) 2_677 .
N2 Mg1 Na1 N2 -38.4(2) 2_677 .
N1 Mg1 Na1 N2 166.82(4) . .
Na1 Mg1 Na1 N2 -4.85(3) 2_677 .
Mg1 Mg1 Na1 N2 -4.85(3) 2_677 .
O1 Mg1 Na1 N1 141.10(4) . .
O1 Mg1 Na1 N1 -131.44(4) 2_677 .
N2 Mg1 Na1 N1 154.78(19) 2_677 .
Na1 Mg1 Na1 N1 -171.67(4) 2_677 .
Mg1 Mg1 Na1 N1 -171.67(4) 2_677 .
O1 Mg1 Na1 O1 87.46(4) 2_677 .
N2 Mg1 Na1 O1 13.68(18) 2_677 .
N1 Mg1 Na1 O1 -141.10(4) . .
Na1 Mg1 Na1 O1 47.23(3) 2_677 .
Mg1 Mg1 Na1 O1 47.23(3) 2_677 .
O1 Mg1 Na1 C10 -172.75(4) . .
O1 Mg1 Na1 C10 -85.29(4) 2_677 .
N2 Mg1 Na1 C10 -159.06(18) 2_677 .
N1 Mg1 Na1 C10 46.15(4) . .
Na1 Mg1 Na1 C10 -125.51(3) 2_677 .
Mg1 Mg1 Na1 C10 -125.51(3) 2_677 .
O1 Mg1 Na1 Mg1 -47.23(3) . 2_677
O1 Mg1 Na1 Mg1 40.23(2) 2_677 2_677
N2 Mg1 Na1 Mg1 -33.55(18) 2_677 2_677
N1 Mg1 Na1 Mg1 171.67(4) . 2_677
Na1 Mg1 Na1 Mg1 0.0 2_677 2_677
O1 Mg1 Na1 O1 -87.46(4) . 2_677
N2 Mg1 Na1 O1 -73.78(18) 2_677 2_677
N1 Mg1 Na1 O1 131.44(4) . 2_677
Na1 Mg1 Na1 O1 -40.23(2) 2_677 2_677
Mg1 Mg1 Na1 O1 -40.23(2) 2_677 2_677
O1 Mg1 Na1 C15 -106.37(4) . .
O1 Mg1 Na1 C15 -18.91(4) 2_677 .
N2 Mg1 Na1 C15 -92.69(19) 2_677 .
N1 Mg1 Na1 C15 112.53(5) . .
Na1 Mg1 Na1 C15 -59.14(4) 2_677 .
Mg1 Mg1 Na1 C15 -59.14(4) 2_677 .
O1 Mg1 N1 C5 77.63(8) . .
O1 Mg1 N1 C5 161.98(7) 2_677 .
N2 Mg1 N1 C5 -62.96(9) 2_677 .
Na1 Mg1 N1 C5 111.08(8) . .
Na1 Mg1 N1 C5 157.00(15) 2_677 .
Mg1 Mg1 N1 C5 118.85(7) 2_677 .
O1 Mg1 N1 C8 -138.78(9) . .
O1 Mg1 N1 C8 -54.43(10) 2_677 .
N2 Mg1 N1 C8 80.63(11) 2_677 .
Na1 Mg1 N1 C8 -105.32(10) . .
Na1 Mg1 N1 C8 -59.4(2) 2_677 .
Mg1 Mg1 N1 C8 -97.55(9) 2_677 .
O1 Mg1 N1 Na1 -33.46(4) . .
O1 Mg1 N1 Na1 50.89(4) 2_677 .
N2 Mg1 N1 Na1 -174.05(5) 2_677 .
Na1 Mg1 N1 Na1 45.92(18) 2_677 .
Mg1 Mg1 N1 Na1 7.77(4) 2_677 .
N2 Na1 N1 C5 -132.73(8) . .
O1 Na1 N1 C5 -83.58(7) . .
C10 Na1 N1 C5 133.45(8) . .
Mg1 Na1 N1 C5 -108.92(8) . .
Mg1 Na1 N1 C5 -116.65(7) 2_677 .
O1 Na1 N1 C5 -138.38(7) 2_677 .
C15 Na1 N1 C5 152.20(7) . .
N2 Na1 N1 C8 102.66(9) . .
O1 Na1 N1 C8 151.81(7) . .
C10 Na1 N1 C8 8.84(7) . .
Mg1 Na1 N1 C8 126.47(8) . .
Mg1 Na1 N1 C8 118.74(7) 2_677 .
O1 Na1 N1 C8 97.01(7) 2_677 .
C15 Na1 N1 C8 27.59(9) . .
N2 Na1 N1 Mg1 -23.80(8) . .
O1 Na1 N1 Mg1 25.34(3) . .
C10 Na1 N1 Mg1 -117.63(5) . .
Mg1 Na1 N1 Mg1 -7.73(3) 2_677 .
O1 Na1 N1 Mg1 -29.46(2) 2_677 .
C15 Na1 N1 Mg1 -98.88(5) . .
N1 Na1 N2 C11 134.09(8) . .
O1 Na1 N2 C11 84.80(7) . .
C10 Na1 N2 C11 -155.31(7) . .
Mg1 Na1 N2 C11 117.40(7) . .
Mg1 Na1 N2 C11 111.05(8) 2_677 .
O1 Na1 N2 C11 139.75(7) 2_677 .
C15 Na1 N2 C11 -124.30(9) . .
N1 Na1 N2 C14 -102.06(9) . .
O1 Na1 N2 C14 -151.34(7) . .
C10 Na1 N2 C14 -31.45(9) . .
Mg1 Na1 N2 C14 -118.74(7) . .
Mg1 Na1 N2 C14 -125.10(8) 2_677 .
O1 Na1 N2 C14 -96.40(7) 2_677 .
C15 Na1 N2 C14 -0.44(7) . .
N1 Na1 N2 Mg1 23.04(8) . 2_677
O1 Na1 N2 Mg1 -26.24(3) . 2_677
C10 Na1 N2 Mg1 93.65(4) . 2_677
Mg1 Na1 N2 Mg1 6.36(4) . 2_677
O1 Na1 N2 Mg1 28.70(3) 2_677 2_677
C15 Na1 N2 Mg1 124.66(6) . 2_677
O1 Mg1 O1 C1 169.56(11) 2_677 .
N2 Mg1 O1 C1 69.75(10) 2_677 .
N1 Mg1 O1 C1 -80.47(10) . .
Na1 Mg1 O1 C1 -112.83(10) . .
Na1 Mg1 O1 C1 110.14(10) 2_677 .
Mg1 Mg1 O1 C1 169.56(11) 2_677 .
N2 Mg1 O1 Mg1 -99.81(4) 2_677 2_677
N1 Mg1 O1 Mg1 109.97(4) . 2_677
Na1 Mg1 O1 Mg1 77.61(3) . 2_677
Na1 Mg1 O1 Mg1 -59.43(3) 2_677 2_677
O1 Mg1 O1 Na1 -77.61(3) 2_677 .
N2 Mg1 O1 Na1 -177.42(4) 2_677 .
N1 Mg1 O1 Na1 32.36(4) . .
Na1 Mg1 O1 Na1 -137.03(2) 2_677 .
Mg1 Mg1 O1 Na1 -77.61(3) 2_677 .
N2 Na1 O1 C1 -97.86(7) . .
N1 Na1 O1 C1 106.93(7) . .
C10 Na1 O1 C1 141.21(7) . .
Mg1 Na1 O1 C1 132.87(8) . .
Mg1 Na1 O1 C1 -124.48(8) 2_677 .
O1 Na1 O1 C1 -175.60(9) 2_677 .
C15 Na1 O1 C1 -125.06(8) . .
N2 Na1 O1 Mg1 129.27(3) . .
N1 Na1 O1 Mg1 -25.94(3) . .
C10 Na1 O1 Mg1 8.34(5) . .
Mg1 Na1 O1 Mg1 102.65(3) 2_677 .
O1 Na1 O1 Mg1 51.53(3) 2_677 .
C15 Na1 O1 Mg1 102.07(5) . .
N2 Na1 O1 Mg1 26.62(3) . 2_677
N1 Na1 O1 Mg1 -128.59(3) . 2_677
C10 Na1 O1 Mg1 -94.31(4) . 2_677
Mg1 Na1 O1 Mg1 -102.65(3) . 2_677
O1 Na1 O1 Mg1 -51.12(3) 2_677 2_677
C15 Na1 O1 Mg1 -0.58(5) . 2_677
Mg1 O1 C1 C2 89.00(12) . .
Mg1 O1 C1 C2 -103.64(10) 2_677 .
Na1 O1 C1 C2 -9.23(12) . .
O1 C1 C2 C3 173.42(10) . .
C1 C2 C3 C4 -170.19(12) . .
C8 N1 C5 C6 -52.64(14) . .
Mg1 N1 C5 C6 96.64(11) . .
Na1 N1 C5 C6 -174.45(9) . .
C8 N1 C5 C7 73.54(12) . .
Mg1 N1 C5 C7 -137.18(9) . .
Na1 N1 C5 C7 -48.27(11) . .
C5 N1 C8 C10 -139.51(10) . .
Mg1 N1 C8 C10 77.41(12) . .
Na1 N1 C8 C10 -14.76(11) . .
C5 N1 C8 C9 97.42(13) . .
Mg1 N1 C8 C9 -45.67(14) . .
Na1 N1 C8 C9 -137.84(10) . .
N1 C8 C10 Na1 11.79(9) . .
C9 C8 C10 Na1 137.84(9) . .
N2 Na1 C10 C8 -148.33(7) . .
N1 Na1 C10 C8 -8.18(6) . .
O1 Na1 C10 C8 -51.94(8) . .
Mg1 Na1 C10 C8 -46.27(7) . .
Mg1 Na1 C10 C8 -99.68(7) 2_677 .
O1 Na1 C10 C8 -86.02(7) 2_677 .
C15 Na1 C10 C8 -172.92(8) . .
C14 N2 C11 C12 -69.58(13) . .
Mg1 N2 C11 C12 142.97(9) 2_677 .
Na1 N2 C11 C12 54.24(12) . .
C14 N2 C11 C13 57.07(14) . .
Mg1 N2 C11 C13 -90.38(11) 2_677 .
Na1 N2 C11 C13 -179.10(9) . .
C11 N2 C14 C16 -115.33(12) . .
Mg1 N2 C14 C16 27.09(14) 2_677 .
Na1 N2 C14 C16 123.52(10) . .
C11 N2 C14 C15 121.91(12) . .
Mg1 N2 C14 C15 -95.68(12) 2_677 .
Na1 N2 C14 C15 0.76(12) . .
N2 C14 C15 Na1 -0.56(9) . .
C16 C14 C15 Na1 -125.54(9) . .
N2 Na1 C15 C14 0.40(7) . .
N1 Na1 C15 C14 138.34(7) . .
O1 Na1 C15 C14 35.27(10) . .
C10 Na1 C15 C14 153.71(9) . .
Mg1 Na1 C15 C14 85.65(8) . .
Mg1 Na1 C15 C14 34.88(7) 2_677 .
O1 Na1 C15 C14 73.82(8) 2_677 .
