#------------------------------------------------------------------------------
#$Date: 2018-09-04 17:42:52 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/31/7113117.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_7113117
loop_
_publ_author_name
'Kennedy, Alan R.'
'Klett, Jan'
'Mulvey, Robert E.'
'Newton, Sean'
'Wright, Dominic S.'
_publ_section_title
;
 Manganese(II)--lithium and --sodium inverse crown ether (ICE) complexes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              308
_journal_page_last               310
_journal_paper_doi               10.1039/b714880a
_journal_year                    2008
_chemical_formula_sum            'C24 H72 Mn2 N4 Na2 O Si8'
_chemical_formula_weight         813.44
_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                95.656(1)
_cell_angle_beta                 108.382(1)
_cell_angle_gamma                98.832(1)
_cell_formula_units_Z            1
_cell_length_a                   8.8889(2)
_cell_length_b                   10.8003(3)
_cell_length_c                   12.7193(4)
_cell_measurement_reflns_used    7103
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      1.00
_cell_volume                     1130.89(5)
_computing_data_collection       'Denzo & Collect'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR
_diffrn_ambient_temperature      150(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       'omega and phi 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  0.042
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29980
_diffrn_reflns_theta_full        30.93
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tablet, parallelogram'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0278P)²+0.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                5578
_reflns_number_total             7145
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             7102831
_cod_data_source_file            b714880a.txt
_cod_data_source_block           grem261
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7113117
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.11874(3) -0.02279(2) 0.649931(18) 0.01692(6) Uani 1 1 d .
Na1 Na 0.07912(8) 0.21829(6) 0.55702(5) 0.02628(14) Uani 1 1 d .
Si1 Si 0.44416(5) 0.18217(4) 0.75006(3) 0.01890(9) Uani 1 1 d .
Si2 Si 0.18170(5) 0.21363(4) 0.84685(3) 0.01867(8) Uani 1 1 d .
Si3 Si 0.08606(5) 0.25649(4) 0.29240(4) 0.02111(9) Uani 1 1 d .
Si4 Si -0.21607(5) 0.30061(4) 0.34225(3) 0.01916(9) Uani 1 1 d .
O1 O 0.0000 0.0000 0.5000 0.0221(3) Uani 1 2 d S
N1 N 0.24292(14) 0.15656(11) 0.73872(10) 0.0177(2) Uani 1 1 d .
N2 N -0.06513(14) 0.21746(11) 0.34776(10) 0.0185(2) Uani 1 1 d .
C1 C 0.4671(2) 0.07854(17) 0.63072(14) 0.0317(4) Uani 1 1 d .
H1A H 0.4470 -0.0104 0.6411 0.048 Uiso 1 1 calc R
H1B H 0.5771 0.1022 0.6289 0.048 Uiso 1 1 calc R
H1C H 0.3893 0.0898 0.5598 0.048 Uiso 1 1 calc R
C2 C 0.5289(2) 0.34878(16) 0.73929(16) 0.0324(4) Uani 1 1 d .
H2A H 0.4702 0.3689 0.6658 0.049 Uiso 1 1 calc R
H2B H 0.6436 0.3566 0.7480 0.049 Uiso 1 1 calc R
H2C H 0.5171 0.4079 0.7985 0.049 Uiso 1 1 calc R
C3 C 0.57858(19) 0.14263(18) 0.88328(14) 0.0329(4) Uani 1 1 d .
H3A H 0.5924 0.2091 0.9457 0.049 Uiso 1 1 calc R
H3B H 0.6842 0.1370 0.8765 0.049 Uiso 1 1 calc R
H3C H 0.5295 0.0611 0.8974 0.049 Uiso 1 1 calc R
C4 C 0.3064(2) 0.36944(15) 0.93115(14) 0.0304(4) Uani 1 1 d .
H4A H 0.4176 0.3593 0.9683 0.046 Uiso 1 1 calc R
H4B H 0.2603 0.3972 0.9879 0.046 Uiso 1 1 calc R
H4C H 0.3064 0.4331 0.8813 0.046 Uiso 1 1 calc R
C5 C 0.1869(2) 0.09955(16) 0.94986(14) 0.0296(3) Uani 1 1 d .
H5A H 0.1478 0.0126 0.9092 0.044 Uiso 1 1 calc R
H5B H 0.1175 0.1185 0.9934 0.044 Uiso 1 1 calc R
H5C H 0.2981 0.1081 1.0007 0.044 Uiso 1 1 calc R
C6 C -0.03012(19) 0.24231(16) 0.78770(15) 0.0285(3) Uani 1 1 d .
H6A H -0.0292 0.3156 0.7481 0.043 Uiso 1 1 calc R
H6B H -0.0727 0.2591 0.8489 0.043 Uiso 1 1 calc R
H6C H -0.0989 0.1672 0.7353 0.043 Uiso 1 1 calc R
C7 C 0.2536(2) 0.38564(17) 0.38756(18) 0.0418(5) Uani 1 1 d .
H7A H 0.2095 0.4607 0.4025 0.063 Uiso 1 1 calc R
H7B H 0.3345 0.4075 0.3515 0.063 Uiso 1 1 calc R
H7C H 0.3043 0.3562 0.4584 0.063 Uiso 1 1 calc R
C8 C 0.0168(3) 0.3078(2) 0.15145(16) 0.0424(5) Uani 1 1 d .
H8A H -0.0657 0.2397 0.0982 0.064 Uiso 1 1 calc R
H8B H 0.1089 0.3266 0.1250 0.064 Uiso 1 1 calc R
H8C H -0.0291 0.3841 0.1573 0.064 Uiso 1 1 calc R
C9 C 0.1842(2) 0.11638(16) 0.27903(15) 0.0307(4) Uani 1 1 d .
H9A H 0.2149 0.0841 0.3506 0.046 Uiso 1 1 calc R
H9B H 0.2809 0.1424 0.2590 0.046 Uiso 1 1 calc R
H9C H 0.1081 0.0495 0.2204 0.046 Uiso 1 1 calc R
C10 C -0.3961(2) 0.24815(18) 0.21160(15) 0.0349(4) Uani 1 1 d .
H10A H -0.3637 0.2611 0.1460 0.052 Uiso 1 1 calc R
H10B H -0.4787 0.2979 0.2138 0.052 Uiso 1 1 calc R
H10C H -0.4402 0.1580 0.2065 0.052 Uiso 1 1 calc R
C11 C -0.1519(2) 0.47693(15) 0.34907(15) 0.0284(3) Uani 1 1 d .
H11A H -0.0612 0.5109 0.4185 0.043 Uiso 1 1 calc R
H11B H -0.2428 0.5186 0.3479 0.043 Uiso 1 1 calc R
H11C H -0.1185 0.4929 0.2844 0.043 Uiso 1 1 calc R
C12 C -0.2849(2) 0.27936(16) 0.46620(14) 0.0294(3) Uani 1 1 d .
H12A H -0.3069 0.1889 0.4715 0.044 Uiso 1 1 calc R
H12B H -0.3837 0.3134 0.4565 0.044 Uiso 1 1 calc R
H12C H -0.2001 0.3247 0.5350 0.044 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Mn1 N2 105.36(3) . 2_556
O1 Mn1 N1 107.23(3) . .
N2 Mn1 N1 147.42(5) 2_556 .
O1 Mn1 Na1 51.115(12) . .
N2 Mn1 Na1 155.80(4) 2_556 .
N1 Mn1 Na1 56.41(3) . .
O1 Mn1 Na1 49.605(12) . 2_556
N2 Mn1 Na1 56.07(4) 2_556 2_556
N1 Mn1 Na1 156.23(4) . 2_556
Na1 Mn1 Na1 100.720(16) . 2_556
O1 Na1 N1 83.54(3) . .
O1 Na1 N2 81.46(3) . .
N1 Na1 N2 161.97(5) . .
O1 Na1 Mn1 40.158(10) . .
N1 Na1 Mn1 43.57(3) . .
N2 Na1 Mn1 121.44(3) . .
O1 Na1 Mn1 39.122(10) . 2_556
N1 Na1 Mn1 122.50(3) . 2_556
N2 Na1 Mn1 42.55(3) . 2_556
Mn1 Na1 Mn1 79.280(16) . 2_556
O1 Na1 Si4 96.47(2) . .
N1 Na1 Si4 165.53(4) . .
N2 Na1 Si4 28.74(3) . .
Mn1 Na1 Si4 133.65(2) . .
Mn1 Na1 Si4 59.752(13) 2_556 .
O1 Na1 Si3 89.95(2) . .
N1 Na1 Si3 141.96(4) . .
N2 Na1 Si3 28.72(3) . .
Mn1 Na1 Si3 122.84(2) . .
Mn1 Na1 Si3 57.869(13) 2_556 .
Si4 Na1 Si3 52.415(13) . .
O1 Na1 Si1 91.27(2) . .
N1 Na1 Si1 27.67(3) . .
N2 Na1 Si1 142.81(4) . .
Mn1 Na1 Si1 57.817(13) . .
Mn1 Na1 Si1 123.71(2) 2_556 .
Si4 Na1 Si1 165.69(2) . .
Si3 Na1 Si1 115.82(2) . .
O1 Na1 Si2 96.97(2) . .
N1 Na1 Si2 27.45(3) . .
N2 Na1 Si2 166.08(4) . .
Mn1 Na1 Si2 59.190(13) . .
Mn1 Na1 Si2 133.32(2) 2_556 .
Si4 Na1 Si2 139.26(2) . .
Si3 Na1 Si2 164.79(2) . .
Si1 Na1 Si2 50.763(13) . .
N1 Si1 C3 113.36(7) . .
N1 Si1 C2 114.07(7) . .
C3 Si1 C2 107.20(8) . .
N1 Si1 C1 108.72(7) . .
C3 Si1 C1 107.30(8) . .
C2 Si1 C1 105.73(8) . .
N1 Si1 Na1 42.88(4) . .
C3 Si1 Na1 156.22(6) . .
C2 Si1 Na1 87.12(6) . .
C1 Si1 Na1 86.07(6) . .
N1 Si2 C4 114.70(7) . .
N1 Si2 C5 111.76(7) . .
C4 Si2 C5 106.11(8) . .
N1 Si2 C6 109.37(7) . .
C4 Si2 C6 105.54(8) . .
C5 Si2 C6 109.06(8) . .
N1 Si2 Na1 42.47(4) . .
C4 Si2 Na1 111.76(6) . .
C5 Si2 Na1 140.94(6) . .
C6 Si2 Na1 69.88(5) . .
N2 Si3 C8 114.39(8) . .
N2 Si3 C7 112.15(7) . .
C8 Si3 C7 107.41(10) . .
N2 Si3 C9 109.48(7) . .
C8 Si3 C9 107.99(9) . .
C7 Si3 C9 104.92(9) . .
N2 Si3 Na1 45.69(4) . .
C8 Si3 Na1 155.94(6) . .
C7 Si3 Na1 76.21(7) . .
C9 Si3 Na1 93.50(6) . .
N2 Si4 C10 113.21(7) . .
N2 Si4 C12 109.06(7) . .
C10 Si4 C12 108.08(8) . .
N2 Si4 C11 113.86(7) . .
C10 Si4 C11 105.75(8) . .
C12 Si4 C11 106.51(8) . .
N2 Si4 Na1 46.00(4) . .
C10 Si4 Na1 148.17(6) . .
C12 Si4 Na1 68.86(6) . .
C11 Si4 Na1 105.36(6) . .
Mn1 O1 Mn1 180.0 2_556 .
Mn1 O1 Na1 91.273(16) 2_556 .
Mn1 O1 Na1 88.727(16) . .
Mn1 O1 Na1 88.727(16) 2_556 2_556
Mn1 O1 Na1 91.273(16) . 2_556
Na1 O1 Na1 180.0 . 2_556
Si1 N1 Si2 121.35(7) . .
Si1 N1 Mn1 111.96(6) . .
Si2 N1 Mn1 116.12(6) . .
Si1 N1 Na1 109.45(6) . .
Si2 N1 Na1 110.09(6) . .
Mn1 N1 Na1 80.02(4) . .
Si4 N2 Si3 124.66(7) . .
Si4 N2 Mn1 117.17(6) . 2_556
Si3 N2 Mn1 112.03(6) . 2_556
Si4 N2 Na1 105.25(6) . .
Si3 N2 Na1 105.59(6) . .
Mn1 N2 Na1 81.38(4) 2_556 .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si2 C4 H4A 109.5 . .
Si2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si3 C7 H7A 109.5 . .
Si3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si3 C8 H8A 109.5 . .
Si3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si3 C9 H9A 109.5 . .
Si3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si4 C10 H10A 109.5 . .
Si4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si4 C11 H11A 109.5 . .
Si4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si4 C12 H12A 109.5 . .
Si4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.9272(2) .
Mn1 N2 2.0884(12) 2_556
Mn1 N1 2.0909(12) .
Mn1 Na1 2.9877(6) .
Mn1 Na1 3.0536(6) 2_556
Na1 O1 2.3262(6) .
Na1 N1 2.5269(13) .
Na1 N2 2.5627(14) .
Na1 Mn1 3.0536(6) 2_556
Na1 Si4 3.4368(7) .
Na1 Si3 3.4495(8) .
Na1 Si1 3.5018(7) .
Na1 Si2 3.5149(7) .
Si1 N1 1.7247(12) .
Si1 C3 1.8718(17) .
Si1 C2 1.8765(16) .
Si1 C1 1.8787(17) .
Si2 N1 1.7249(12) .
Si2 C4 1.8794(16) .
Si2 C5 1.8800(16) .
Si2 C6 1.8812(16) .
Si3 N2 1.7208(12) .
Si3 C8 1.8722(19) .
Si3 C7 1.8764(18) .
Si3 C9 1.8784(17) .
Si4 N2 1.7130(13) .
Si4 C10 1.8715(17) .
Si4 C12 1.8842(16) .
Si4 C11 1.8873(16) .
O1 Mn1 1.9272(2) 2_556
O1 Na1 2.3262(6) 2_556
N2 Mn1 2.0884(12) 2_556
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 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
N2 Mn1 Na1 O1 -15.32(9) 2_556 .
N1 Mn1 Na1 O1 172.92(4) . .
Na1 Mn1 Na1 O1 0.0 2_556 .
O1 Mn1 Na1 N1 -172.92(4) . .
N2 Mn1 Na1 N1 171.75(10) 2_556 .
Na1 Mn1 Na1 N1 -172.92(4) 2_556 .
O1 Mn1 Na1 N2 -5.94(4) . .
N2 Mn1 Na1 N2 -21.26(12) 2_556 .
N1 Mn1 Na1 N2 166.98(6) . .
Na1 Mn1 Na1 N2 -5.94(4) 2_556 .
O1 Mn1 Na1 Mn1 0.0 . 2_556
N2 Mn1 Na1 Mn1 -15.32(9) 2_556 2_556
N1 Mn1 Na1 Mn1 172.92(4) . 2_556
Na1 Mn1 Na1 Mn1 0.0 2_556 2_556
O1 Mn1 Na1 Si4 27.23(2) . .
N2 Mn1 Na1 Si4 11.91(10) 2_556 .
N1 Mn1 Na1 Si4 -159.84(5) . .
Na1 Mn1 Na1 Si4 27.23(2) 2_556 .
O1 Mn1 Na1 Si3 -39.964(17) . .
N2 Mn1 Na1 Si3 -55.29(10) 2_556 .
N1 Mn1 Na1 Si3 132.96(5) . .
Na1 Mn1 Na1 Si3 -39.964(17) 2_556 .
O1 Mn1 Na1 Si1 -141.863(18) . .
N2 Mn1 Na1 Si1 -157.19(9) 2_556 .
N1 Mn1 Na1 Si1 31.06(4) . .
Na1 Mn1 Na1 Si1 -141.864(18) 2_556 .
O1 Mn1 Na1 Si2 157.798(18) . .
N2 Mn1 Na1 Si2 142.47(9) 2_556 .
N1 Mn1 Na1 Si2 -29.28(4) . .
Na1 Mn1 Na1 Si2 157.798(18) 2_556 .
O1 Na1 Si1 N1 -73.45(6) . .
N2 Na1 Si1 N1 -150.95(8) . .
Mn1 Na1 Si1 N1 -49.97(6) . .
Mn1 Na1 Si1 N1 -96.81(6) 2_556 .
Si4 Na1 Si1 N1 163.66(11) . .
Si3 Na1 Si1 N1 -164.01(6) . .
Si2 Na1 Si1 N1 24.52(6) . .
O1 Na1 Si1 C3 -75.99(16) . .
N1 Na1 Si1 C3 -2.54(16) . .
N2 Na1 Si1 C3 -153.49(16) . .
Mn1 Na1 Si1 C3 -52.51(15) . .
Mn1 Na1 Si1 C3 -99.35(16) 2_556 .
Si4 Na1 Si1 C3 161.11(16) . .
Si3 Na1 Si1 C3 -166.55(15) . .
Si2 Na1 Si1 C3 21.97(15) . .
O1 Na1 Si1 C2 155.69(6) . .
N1 Na1 Si1 C2 -130.87(8) . .
N2 Na1 Si1 C2 78.19(8) . .
Mn1 Na1 Si1 C2 179.16(6) . .
Mn1 Na1 Si1 C2 132.33(6) 2_556 .
Si4 Na1 Si1 C2 32.79(11) . .
Si3 Na1 Si1 C2 65.12(6) . .
Si2 Na1 Si1 C2 -106.35(6) . .
O1 Na1 Si1 C1 49.69(6) . .
N1 Na1 Si1 C1 123.14(8) . .
N2 Na1 Si1 C1 -27.80(8) . .
Mn1 Na1 Si1 C1 73.17(6) . .
Mn1 Na1 Si1 C1 26.33(6) 2_556 .
Si4 Na1 Si1 C1 -73.20(11) . .
Si3 Na1 Si1 C1 -40.87(6) . .
Si2 Na1 Si1 C1 147.66(6) . .
O1 Na1 Si2 N1 61.22(6) . .
N2 Na1 Si2 N1 143.82(16) . .
Mn1 Na1 Si2 N1 47.00(6) . .
Mn1 Na1 Si2 N1 77.69(6) 2_556 .
Si4 Na1 Si2 N1 169.63(7) . .
Si3 Na1 Si2 N1 -55.31(10) . .
Si1 Na1 Si2 N1 -24.72(6) . .
O1 Na1 Si2 C4 164.52(6) . .
N1 Na1 Si2 C4 103.31(8) . .
N2 Na1 Si2 C4 -112.87(16) . .
Mn1 Na1 Si2 C4 150.31(6) . .
Mn1 Na1 Si2 C4 -179.00(6) 2_556 .
Si4 Na1 Si2 C4 -87.06(7) . .
Si3 Na1 Si2 C4 48.00(11) . .
Si1 Na1 Si2 C4 78.59(6) . .
O1 Na1 Si2 C5 -0.45(10) . .
N1 Na1 Si2 C5 -61.66(11) . .
N2 Na1 Si2 C5 82.16(18) . .
Mn1 Na1 Si2 C5 -14.66(9) . .
Mn1 Na1 Si2 C5 16.02(10) 2_556 .
Si4 Na1 Si2 C5 107.96(9) . .
Si3 Na1 Si2 C5 -116.97(12) . .
Si1 Na1 Si2 C5 -86.38(9) . .
O1 Na1 Si2 C6 -96.21(6) . .
N1 Na1 Si2 C6 -157.43(8) . .
N2 Na1 Si2 C6 -13.61(16) . .
Mn1 Na1 Si2 C6 -110.43(6) . .
Mn1 Na1 Si2 C6 -79.74(6) 2_556 .
Si4 Na1 Si2 C6 12.20(6) . .
Si3 Na1 Si2 C6 147.26(10) . .
Si1 Na1 Si2 C6 177.85(6) . .
O1 Na1 Si3 N2 72.08(6) . .
N1 Na1 Si3 N2 151.50(8) . .
Mn1 Na1 Si3 N2 96.56(6) . .
Mn1 Na1 Si3 N2 48.38(6) 2_556 .
Si4 Na1 Si3 N2 -26.12(6) . .
Si1 Na1 Si3 N2 163.48(6) . .
Si2 Na1 Si3 N2 -170.56(11) . .
O1 Na1 Si3 C8 111.67(18) . .
N1 Na1 Si3 C8 -168.92(18) . .
N2 Na1 Si3 C8 39.58(18) . .
Mn1 Na1 Si3 C8 136.14(17) . .
Mn1 Na1 Si3 C8 87.96(18) 2_556 .
Si4 Na1 Si3 C8 13.46(17) . .
Si1 Na1 Si3 C8 -156.94(17) . .
Si2 Na1 Si3 C8 -130.97(18) . .
O1 Na1 Si3 C7 -146.46(7) . .
N1 Na1 Si3 C7 -67.05(9) . .
N2 Na1 Si3 C7 141.46(9) . .
Mn1 Na1 Si3 C7 -121.99(7) . .
Mn1 Na1 Si3 C7 -170.17(7) 2_556 .
Si4 Na1 Si3 C7 115.33(7) . .
Si1 Na1 Si3 C7 -55.07(7) . .
Si2 Na1 Si3 C7 -29.10(11) . .
O1 Na1 Si3 C9 -41.95(6) . .
N1 Na1 Si3 C9 37.46(8) . .
N2 Na1 Si3 C9 -114.03(8) . .
Mn1 Na1 Si3 C9 -17.48(6) . .
Mn1 Na1 Si3 C9 -65.66(5) 2_556 .
Si4 Na1 Si3 C9 -140.16(6) . .
Si1 Na1 Si3 C9 49.45(6) . .
Si2 Na1 Si3 C9 75.41(10) . .
O1 Na1 Si4 N2 -58.83(6) . .
N1 Na1 Si4 N2 -148.02(15) . .
Mn1 Na1 Si4 N2 -76.11(6) . .
Mn1 Na1 Si4 N2 -44.74(5) 2_556 .
Si3 Na1 Si4 N2 26.10(5) . .
Si1 Na1 Si4 N2 63.52(10) . .
Si2 Na1 Si4 N2 -167.42(6) . .
O1 Na1 Si4 C10 0.07(12) . .
N1 Na1 Si4 C10 -89.12(18) . .
N2 Na1 Si4 C10 58.90(12) . .
Mn1 Na1 Si4 C10 -17.21(12) . .
Mn1 Na1 Si4 C10 14.15(11) 2_556 .
Si3 Na1 Si4 C10 85.00(11) . .
Si1 Na1 Si4 C10 122.41(14) . .
Si2 Na1 Si4 C10 -108.52(12) . .
O1 Na1 Si4 C12 90.52(6) . .
N1 Na1 Si4 C12 1.33(15) . .
N2 Na1 Si4 C12 149.35(8) . .
Mn1 Na1 Si4 C12 73.24(6) . .
Mn1 Na1 Si4 C12 104.60(6) 2_556 .
Si3 Na1 Si4 C12 175.45(6) . .
Si1 Na1 Si4 C12 -147.14(11) . .
Si2 Na1 Si4 C12 -18.07(6) . .
O1 Na1 Si4 C11 -167.37(6) . .
N1 Na1 Si4 C11 103.44(15) . .
N2 Na1 Si4 C11 -108.54(8) . .
Mn1 Na1 Si4 C11 175.35(6) . .
Mn1 Na1 Si4 C11 -153.29(6) 2_556 .
Si3 Na1 Si4 C11 -82.44(6) . .
Si1 Na1 Si4 C11 -45.03(11) . .
Si2 Na1 Si4 C11 84.04(6) . .
N2 Mn1 O1 Mn1 -14(100) 2_556 2_556
N1 Mn1 O1 Mn1 166(100) . 2_556
Na1 Mn1 O1 Mn1 172(100) . 2_556
Na1 Mn1 O1 Mn1 -8(100) 2_556 2_556
N2 Mn1 O1 Na1 173.55(4) 2_556 .
N1 Mn1 O1 Na1 -6.17(4) . .
Na1 Mn1 O1 Na1 180.0 2_556 .
N2 Mn1 O1 Na1 -6.45(4) 2_556 2_556
N1 Mn1 O1 Na1 173.83(4) . 2_556
Na1 Mn1 O1 Na1 180.0 . 2_556
N1 Na1 O1 Mn1 -175.10(3) . 2_556
N2 Na1 O1 Mn1 -5.12(3) . 2_556
Mn1 Na1 O1 Mn1 180.0 . 2_556
Si4 Na1 O1 Mn1 19.465(16) . 2_556
Si3 Na1 O1 Mn1 -32.660(15) . 2_556
Si1 Na1 O1 Mn1 -148.481(14) . 2_556
Si2 Na1 O1 Mn1 160.916(16) . 2_556
N1 Na1 O1 Mn1 4.90(3) . .
N2 Na1 O1 Mn1 174.88(3) . .
Mn1 Na1 O1 Mn1 180.0 2_556 .
Si4 Na1 O1 Mn1 -160.535(16) . .
Si3 Na1 O1 Mn1 147.340(15) . .
Si1 Na1 O1 Mn1 31.519(14) . .
Si2 Na1 O1 Mn1 -19.084(16) . .
N1 Na1 O1 Na1 64(100) . 2_556
N2 Na1 O1 Na1 -126(100) . 2_556
Mn1 Na1 O1 Na1 59(100) . 2_556
Mn1 Na1 O1 Na1 -121(100) 2_556 2_556
Si4 Na1 O1 Na1 -101(100) . 2_556
Si3 Na1 O1 Na1 -153(100) . 2_556
Si1 Na1 O1 Na1 91(100) . 2_556
Si2 Na1 O1 Na1 40(100) . 2_556
C3 Si1 N1 Si2 48.97(11) . .
C2 Si1 N1 Si2 -74.10(10) . .
C1 Si1 N1 Si2 168.19(9) . .
Na1 Si1 N1 Si2 -129.92(11) . .
C3 Si1 N1 Mn1 -94.31(9) . .
C2 Si1 N1 Mn1 142.62(8) . .
C1 Si1 N1 Mn1 24.91(9) . .
Na1 Si1 N1 Mn1 86.80(7) . .
C3 Si1 N1 Na1 178.88(7) . .
C2 Si1 N1 Na1 55.81(9) . .
C1 Si1 N1 Na1 -61.89(8) . .
C4 Si2 N1 Si1 33.80(11) . .
C5 Si2 N1 Si1 -87.03(9) . .
C6 Si2 N1 Si1 152.10(8) . .
Na1 Si2 N1 Si1 129.64(10) . .
C4 Si2 N1 Mn1 175.65(7) . .
C5 Si2 N1 Mn1 54.83(9) . .
C6 Si2 N1 Mn1 -66.04(8) . .
Na1 Si2 N1 Mn1 -88.50(7) . .
C4 Si2 N1 Na1 -95.85(8) . .
C5 Si2 N1 Na1 143.33(7) . .
C6 Si2 N1 Na1 22.46(8) . .
O1 Mn1 N1 Si1 -101.31(6) . .
N2 Mn1 N1 Si1 79.19(10) 2_556 .
Na1 Mn1 N1 Si1 -107.07(7) . .
Na1 Mn1 N1 Si1 -89.60(10) 2_556 .
O1 Mn1 N1 Si2 113.35(6) . .
N2 Mn1 N1 Si2 -66.15(11) 2_556 .
Na1 Mn1 N1 Si2 107.58(7) . .
Na1 Mn1 N1 Si2 125.06(7) 2_556 .
O1 Mn1 N1 Na1 5.76(4) . .
N2 Mn1 N1 Na1 -173.73(7) 2_556 .
Na1 Mn1 N1 Na1 17.47(11) 2_556 .
O1 Na1 N1 Si1 105.32(6) . .
N2 Na1 N1 Si1 71.53(16) . .
Mn1 Na1 N1 Si1 109.91(7) . .
Mn1 Na1 N1 Si1 101.66(6) 2_556 .
Si4 Na1 N1 Si1 -163.84(11) . .
Si3 Na1 N1 Si1 23.73(9) . .
Si2 Na1 N1 Si1 -135.78(9) . .
O1 Na1 N1 Si2 -118.89(5) . .
N2 Na1 N1 Si2 -152.68(13) . .
Mn1 Na1 N1 Si2 -114.31(7) . .
Mn1 Na1 N1 Si2 -122.56(5) 2_556 .
Si4 Na1 N1 Si2 -28.06(18) . .
Si3 Na1 N1 Si2 159.51(4) . .
Si1 Na1 N1 Si2 135.78(9) . .
O1 Na1 N1 Mn1 -4.59(3) . .
N2 Na1 N1 Mn1 -38.38(16) . .
Mn1 Na1 N1 Mn1 -8.25(5) 2_556 .
Si4 Na1 N1 Mn1 86.25(14) . .
Si3 Na1 N1 Mn1 -86.18(5) . .
Si1 Na1 N1 Mn1 -109.91(7) . .
Si2 Na1 N1 Mn1 114.31(7) . .
C10 Si4 N2 Si3 87.61(10) . .
C12 Si4 N2 Si3 -152.03(9) . .
C11 Si4 N2 Si3 -33.23(12) . .
Na1 Si4 N2 Si3 -121.82(10) . .
C10 Si4 N2 Mn1 -62.56(10) . 2_556
C12 Si4 N2 Mn1 57.81(9) . 2_556
C11 Si4 N2 Mn1 176.60(7) . 2_556
Na1 Si4 N2 Mn1 88.01(7) . 2_556
C10 Si4 N2 Na1 -150.57(7) . .
C12 Si4 N2 Na1 -30.21(8) . .
C11 Si4 N2 Na1 88.59(8) . .
C8 Si3 N2 Si4 -41.76(12) . .
C7 Si3 N2 Si4 80.87(11) . .
C9 Si3 N2 Si4 -163.10(9) . .
Na1 Si3 N2 Si4 121.67(10) . .
C8 Si3 N2 Mn1 109.73(9) . 2_556
C7 Si3 N2 Mn1 -127.64(9) . 2_556
C9 Si3 N2 Mn1 -11.62(9) . 2_556
Na1 Si3 N2 Mn1 -86.85(7) . 2_556
C8 Si3 N2 Na1 -163.42(8) . .
C7 Si3 N2 Na1 -40.79(10) . .
C9 Si3 N2 Na1 75.23(8) . .
O1 Na1 N2 Si4 120.71(5) . .
N1 Na1 N2 Si4 154.69(13) . .
Mn1 Na1 N2 Si4 124.58(5) . .
Mn1 Na1 N2 Si4 115.93(7) 2_556 .
Si3 Na1 N2 Si4 -133.48(9) . .
Si1 Na1 N2 Si4 -158.54(4) . .
Si2 Na1 N2 Si4 36.21(18) . .
O1 Na1 N2 Si3 -105.81(5) . .
N1 Na1 N2 Si3 -71.83(16) . .
Mn1 Na1 N2 Si3 -101.94(5) . .
Mn1 Na1 N2 Si3 -110.59(7) 2_556 .
Si4 Na1 N2 Si3 133.48(9) . .
Si1 Na1 N2 Si3 -25.06(9) . .
Si2 Na1 N2 Si3 169.69(11) . .
O1 Na1 N2 Mn1 4.78(3) . 2_556
N1 Na1 N2 Mn1 38.75(16) . 2_556
Mn1 Na1 N2 Mn1 8.65(5) . 2_556
Si4 Na1 N2 Mn1 -115.93(7) . 2_556
Si3 Na1 N2 Mn1 110.59(7) . 2_556
Si1 Na1 N2 Mn1 85.53(6) . 2_556
Si2 Na1 N2 Mn1 -79.72(15) . 2_556
