#------------------------------------------------------------------------------
#$Date: 2018-09-04 17:42:52 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102830.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_7102830
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            'C16 H47 Mn N2 Na Si5'
_chemical_formula_weight         485.94
_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                97.180(1)
_cell_angle_beta                 100.700(1)
_cell_angle_gamma                93.377(1)
_cell_formula_units_Z            2
_cell_length_a                   10.2226(3)
_cell_length_b                   11.9296(3)
_cell_length_c                   12.0857(3)
_cell_measurement_reflns_used    6477
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1431.78(7)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32095
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'large needle'
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0329
_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)+(0.0299P)²+0.6397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                5179
_reflns_number_total             6576
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b714880a.txt
_cod_data_source_block           grem262
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102830
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.78870(3) 0.26076(2) 0.74278(2) 0.01911(8) Uani 1 1 d . . .
Na1 Na 0.94982(7) 0.04764(6) 0.74658(6) 0.02324(16) Uani 1 1 d . . .
Si1 Si 0.64175(5) 0.52425(5) 0.75877(5) 0.02942(13) Uani 1 1 d . . .
Si2 Si 0.83253(5) 0.20390(4) 0.98910(4) 0.02108(11) Uani 1 1 d . . .
Si3 Si 0.66694(5) 0.02479(4) 0.81375(4) 0.02124(11) Uani 1 1 d . . .
Si4 Si 0.85872(5) 0.20777(4) 0.50248(4) 0.02054(11) Uani 1 1 d . . .
Si5 Si 1.09539(5) 0.26915(4) 0.69366(4) 0.02000(11) Uani 1 1 d . . .
N1 N 0.79057(14) 0.13387(12) 0.85278(12) 0.0185(3) Uani 1 1 d . . .
N2 N 0.93279(14) 0.21323(12) 0.64298(12) 0.0189(3) Uani 1 1 d . . .
C1 C 0.6341(2) 0.3710(2) 0.7183(3) 0.0419(6) Uani 1 1 d . . .
C2 C 0.7848(3) 0.5984(2) 0.7132(3) 0.0647(8) Uani 1 1 d . . .
H2A H 0.8683 0.5681 0.7457 0.097 Uiso 1 1 calc R . .
H2B H 0.7893 0.6798 0.7399 0.097 Uiso 1 1 calc R . .
H2C H 0.7719 0.5861 0.6300 0.097 Uiso 1 1 calc R . .
C3 C 0.4871(2) 0.5870(2) 0.6923(2) 0.0546(7) Uani 1 1 d . . .
H3A H 0.4754 0.5719 0.6093 0.082 Uiso 1 1 calc R . .
H3B H 0.4959 0.6690 0.7166 0.082 Uiso 1 1 calc R . .
H3C H 0.4094 0.5527 0.7164 0.082 Uiso 1 1 calc R . .
C4 C 0.6604(3) 0.5633(2) 0.9158(2) 0.0613(8) Uani 1 1 d . . .
H4A H 0.5876 0.5238 0.9421 0.092 Uiso 1 1 calc R . .
H4B H 0.6571 0.6454 0.9338 0.092 Uiso 1 1 calc R . .
H4C H 0.7463 0.5413 0.9541 0.092 Uiso 1 1 calc R . .
C5 C 0.9334(2) 0.34066(16) 0.99061(17) 0.0300(4) Uani 1 1 d . . .
H5A H 1.0183 0.3246 0.9679 0.045 Uiso 1 1 calc R . .
H5B H 0.9510 0.3831 1.0674 0.045 Uiso 1 1 calc R . .
H5C H 0.8836 0.3857 0.9373 0.045 Uiso 1 1 calc R . .
C6 C 0.6874(2) 0.2421(2) 1.0558(2) 0.0433(6) Uani 1 1 d . . .
H6A H 0.6318 0.2893 1.0087 0.065 Uiso 1 1 calc R . .
H6B H 0.7201 0.2843 1.1318 0.065 Uiso 1 1 calc R . .
H6C H 0.6342 0.1729 1.0617 0.065 Uiso 1 1 calc R . .
C7 C 0.9388(2) 0.1217(2) 1.08939(19) 0.0337(5) Uani 1 1 d . . .
C8 C 0.49735(19) 0.07488(18) 0.77125(19) 0.0350(5) Uani 1 1 d . . .
H8A H 0.4799 0.1307 0.8323 0.052 Uiso 1 1 calc R . .
H8B H 0.4298 0.0103 0.7575 0.052 Uiso 1 1 calc R . .
H8C H 0.4934 0.1099 0.7017 0.052 Uiso 1 1 calc R . .
C9 C 0.6576(2) -0.06951(19) 0.92555(19) 0.0369(5) Uani 1 1 d . . .
H9A H 0.7438 -0.1011 0.9461 0.055 Uiso 1 1 calc R . .
H9B H 0.5877 -0.1314 0.8960 0.055 Uiso 1 1 calc R . .
H9C H 0.6364 -0.0254 0.9930 0.055 Uiso 1 1 calc R . .
C10 C 0.7006(2) -0.07157(18) 0.68816(19) 0.0305(5) Uani 1 1 d . . .
C11 C 0.6764(2) 0.1581(2) 0.47638(18) 0.0372(5) Uani 1 1 d . . .
H11A H 0.6666 0.0782 0.4871 0.056 Uiso 1 1 calc R . .
H11B H 0.6345 0.1666 0.3984 0.056 Uiso 1 1 calc R . .
H11C H 0.6329 0.2036 0.5301 0.056 Uiso 1 1 calc R . .
C12 C 0.8726(2) 0.34674(18) 0.44780(18) 0.0357(5) Uani 1 1 d . . .
H12A H 0.8322 0.4036 0.4936 0.054 Uiso 1 1 calc R . .
H12B H 0.8259 0.3386 0.3684 0.054 Uiso 1 1 calc R . .
H12C H 0.9670 0.3711 0.4528 0.054 Uiso 1 1 calc R . .
C13 C 0.9283(2) 0.1026(2) 0.40313(18) 0.0321(5) Uani 1 1 d . . .
C14 C 1.1075(2) 0.42362(16) 0.74907(18) 0.0317(5) Uani 1 1 d . . .
H14A H 1.0747 0.4661 0.6866 0.048 Uiso 1 1 calc R . .
H14B H 1.2008 0.4499 0.7820 0.048 Uiso 1 1 calc R . .
H14C H 1.0531 0.4358 0.8076 0.048 Uiso 1 1 calc R . .
C15 C 1.20965(19) 0.2510(2) 0.58936(17) 0.0346(5) Uani 1 1 d . . .
H15A H 1.2132 0.1700 0.5645 0.052 Uiso 1 1 calc R . .
H15B H 1.2995 0.2847 0.6256 0.052 Uiso 1 1 calc R . .
H15C H 1.1761 0.2886 0.5234 0.052 Uiso 1 1 calc R . .
C16 C 1.1736(2) 0.19521(18) 0.81543(17) 0.0258(4) Uani 1 1 d . . .
H1A H 0.603(3) 0.359(2) 0.640(3) 0.076(10) Uiso 1 1 d . . .
H1B H 0.565(3) 0.338(3) 0.747(3) 0.085(11) Uiso 1 1 d . . .
H7A H 0.887(2) 0.056(2) 1.100(2) 0.050(7) Uiso 1 1 d . . .
H7B H 0.964(2) 0.171(2) 1.164(2) 0.050(7) Uiso 1 1 d . . .
H7C H 1.013(3) 0.101(2) 1.061(2) 0.049(7) Uiso 1 1 d . . .
H10A H 0.719(2) -0.032(2) 0.625(2) 0.044(7) Uiso 1 1 d . . .
H10B H 0.776(2) -0.1151(17) 0.7104(16) 0.028(5) Uiso 1 1 d . . .
H10C H 0.631(3) -0.123(2) 0.656(2) 0.050(7) Uiso 1 1 d . . .
H13A H 0.921(2) 0.029(2) 0.425(2) 0.058(8) Uiso 1 1 d . . .
H13B H 1.014(3) 0.123(2) 0.402(2) 0.059(8) Uiso 1 1 d . . .
H13C H 0.879(2) 0.1022(19) 0.324(2) 0.042(6) Uiso 1 1 d . . .
H16A H 1.124(2) 0.1931(17) 0.8716(18) 0.030(6) Uiso 1 1 d . . .
H16B H 1.255(2) 0.2357(19) 0.8501(19) 0.039(6) Uiso 1 1 d . . .
H16C H 1.193(2) 0.1198(19) 0.7901(18) 0.034(6) Uiso 1 1 d . . .
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'
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
_geom_angle_publ_flag
C1 Mn1 N2 131.38(10) . . ?
C1 Mn1 N1 122.66(10) . . ?
N2 Mn1 N1 103.73(5) . . ?
C1 Mn1 Na1 163.73(7) . . ?
N2 Mn1 Na1 52.14(4) . . ?
N1 Mn1 Na1 51.69(4) . . ?
N1 Na1 N2 86.05(5) . . ?
N1 Na1 C16 102.92(6) . . ?
N2 Na1 C16 68.98(6) . . ?
N1 Na1 C10 68.29(6) . . ?
N2 Na1 C10 105.84(6) . . ?
C16 Na1 C10 170.48(7) . . ?
N1 Na1 C13 163.16(7) . 2_756 ?
N2 Na1 C13 100.19(6) . 2_756 ?
C16 Na1 C13 93.92(7) . 2_756 ?
C10 Na1 C13 94.90(7) . 2_756 ?
N1 Na1 Mn1 43.15(3) . . ?
N2 Na1 Mn1 42.99(3) . . ?
C16 Na1 Mn1 86.51(5) . . ?
C10 Na1 Mn1 84.44(5) . . ?
C13 Na1 Mn1 139.89(5) 2_756 . ?
N1 Na1 C7 99.44(6) . 2_757 ?
N2 Na1 C7 161.59(6) . 2_757 ?
C16 Na1 C7 92.63(6) . 2_757 ?
C10 Na1 C7 92.49(7) . 2_757 ?
C13 Na1 C7 79.55(7) 2_756 2_757 ?
Mn1 Na1 C7 140.54(5) . 2_757 ?
N1 Na1 Si5 99.34(4) . . ?
N2 Na1 Si5 32.99(3) . . ?
C16 Na1 Si5 36.52(4) . . ?
C10 Na1 Si5 138.83(6) . . ?
C13 Na1 Si5 94.17(6) 2_756 . ?
Mn1 Na1 Si5 63.531(17) . . ?
C7 Na1 Si5 128.66(5) 2_757 . ?
N1 Na1 Si3 32.74(4) . . ?
N2 Na1 Si3 101.94(4) . . ?
C16 Na1 Si3 135.36(5) . . ?
C10 Na1 Si3 36.39(5) . . ?
C13 Na1 Si3 130.50(6) 2_756 . ?
Mn1 Na1 Si3 63.303(16) . . ?
C7 Na1 Si3 91.71(5) 2_757 . ?
Si5 Na1 Si3 126.67(2) . . ?
N1 Na1 H10A 76.4(5) . . ?
N2 Na1 H10A 87.7(5) . . ?
C16 Na1 H10A 156.6(6) . . ?
C10 Na1 H10A 20.8(5) . . ?
C13 Na1 H10A 88.2(5) 2_756 . ?
Mn1 Na1 H10A 77.1(5) . . ?
C7 Na1 H10A 110.6(6) 2_757 . ?
Si5 Na1 H10A 120.1(6) . . ?
Si3 Na1 H10A 49.5(5) . . ?
N1 Na1 H10B 81.5(5) . . ?
N2 Na1 H10B 123.8(5) . . ?
C16 Na1 H10B 167.0(5) . . ?
C10 Na1 H10B 20.5(5) . . ?
C13 Na1 H10B 82.1(5) 2_756 . ?
Mn1 Na1 H10B 104.5(5) . . ?
C7 Na1 H10B 74.5(5) 2_757 . ?
Si5 Na1 H10B 155.7(5) . . ?
Si3 Na1 H10B 48.9(5) . . ?
H10A Na1 H10B 36.1(7) . . ?
N1 Na1 H16A 85.9(5) . . ?
N2 Na1 H16A 77.1(5) . . ?
C16 Na1 H16A 19.7(5) . . ?
C10 Na1 H16A 153.5(5) . . ?
C13 Na1 H16A 110.7(5) 2_756 . ?
Mn1 Na1 H16A 80.4(5) . . ?
C7 Na1 H16A 85.7(5) 2_757 . ?
Si5 Na1 H16A 48.8(5) . . ?
Si3 Na1 H16A 117.2(5) . . ?
H10A Na1 H16A 157.4(7) . . ?
H10B Na1 H16A 154.3(7) . . ?
N1 Na1 H16C 121.2(5) . . ?
N2 Na1 H16C 81.4(5) . . ?
C16 Na1 H16C 20.5(5) . . ?
C10 Na1 H16C 169.0(5) . . ?
C13 Na1 H16C 75.4(5) 2_756 . ?
Mn1 Na1 H16C 106.3(5) . . ?
C7 Na1 H16C 80.7(5) 2_757 . ?
Si5 Na1 H16C 48.9(5) . . ?
Si3 Na1 H16C 151.4(5) . . ?
H10A Na1 H16C 158.3(7) . . ?
H10B Na1 H16C 149.1(7) . . ?
H16A Na1 H16C 35.3(7) . . ?
C1 Si1 C4 111.77(14) . . ?
C1 Si1 C2 111.46(13) . . ?
C4 Si1 C2 107.99(15) . . ?
C1 Si1 C3 112.50(12) . . ?
C4 Si1 C3 106.35(12) . . ?
C2 Si1 C3 106.45(12) . . ?
N1 Si2 C6 114.79(9) . . ?
N1 Si2 C5 109.78(8) . . ?
C6 Si2 C5 106.09(10) . . ?
N1 Si2 C7 112.97(9) . . ?
C6 Si2 C7 106.45(11) . . ?
C5 Si2 C7 106.19(10) . . ?
N1 Si3 C8 112.87(8) . . ?
N1 Si3 C9 114.19(9) . . ?
C8 Si3 C9 107.59(10) . . ?
N1 Si3 C10 109.46(9) . . ?
C8 Si3 C10 107.35(10) . . ?
C9 Si3 C10 104.88(10) . . ?
N1 Si3 Na1 50.52(5) . . ?
C8 Si3 Na1 138.54(8) . . ?
C9 Si3 Na1 113.83(7) . . ?
C10 Si3 Na1 60.68(7) . . ?
N2 Si4 C12 113.51(9) . . ?
N2 Si4 C11 111.67(8) . . ?
C12 Si4 C11 107.50(10) . . ?
N2 Si4 C13 113.78(9) . . ?
C12 Si4 C13 106.12(11) . . ?
C11 Si4 C13 103.53(11) . . ?
N2 Si5 C14 112.66(8) . . ?
N2 Si5 C15 115.26(8) . . ?
C14 Si5 C15 107.16(10) . . ?
N2 Si5 C16 109.72(8) . . ?
C14 Si5 C16 106.83(9) . . ?
C15 Si5 C16 104.60(10) . . ?
N2 Si5 Na1 51.15(5) . . ?
C14 Si5 Na1 135.51(7) . . ?
C15 Si5 Na1 117.17(7) . . ?
C16 Si5 Na1 59.67(7) . . ?
Si3 N1 Si2 122.20(8) . . ?
Si3 N1 Mn1 116.74(7) . . ?
Si2 N1 Mn1 106.36(7) . . ?
Si3 N1 Na1 96.74(7) . . ?
Si2 N1 Na1 124.47(7) . . ?
Mn1 N1 Na1 85.16(5) . . ?
Si4 N2 Si5 121.55(8) . . ?
Si4 N2 Mn1 107.75(7) . . ?
Si5 N2 Mn1 117.20(8) . . ?
Si4 N2 Na1 124.44(8) . . ?
Si5 N2 Na1 95.86(6) . . ?
Mn1 N2 Na1 84.87(5) . . ?
Si1 C1 Mn1 129.04(13) . . ?
Si1 C1 H1A 105.4(18) . . ?
Mn1 C1 H1A 103.3(18) . . ?
Si1 C1 H1B 108(2) . . ?
Mn1 C1 H1B 105(2) . . ?
H1A C1 H1B 104(3) . . ?
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 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 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 . . ?
Si2 C7 Na1 166.31(12) . 2_757 ?
Si2 C7 H7A 109.6(14) . . ?
Na1 C7 H7A 56.9(14) 2_757 . ?
Si2 C7 H7B 107.5(14) . . ?
Na1 C7 H7B 77.0(14) 2_757 . ?
H7A C7 H7B 107.5(19) . . ?
Si2 C7 H7C 110.2(15) . . ?
Na1 C7 H7C 78.9(15) 2_757 . ?
H7A C7 H7C 110(2) . . ?
H7B C7 H7C 112(2) . . ?
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 . . ?
Si3 C10 Na1 82.93(8) . . ?
Si3 C10 H10A 114.1(13) . . ?
Na1 C10 H10A 69.2(13) . . ?
Si3 C10 H10B 111.1(12) . . ?
Na1 C10 H10B 63.4(12) . . ?
H10A C10 H10B 107.1(17) . . ?
Si3 C10 H10C 112.7(15) . . ?
Na1 C10 H10C 164.0(15) . . ?
H10A C10 H10C 105(2) . . ?
H10B C10 H10C 106.0(19) . . ?
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 . . ?
Si4 C13 Na1 176.21(13) . 2_756 ?
Si4 C13 H13A 109.8(15) . . ?
Na1 C13 H13A 72.7(15) 2_756 . ?
Si4 C13 H13B 111.5(17) . . ?
Na1 C13 H13B 64.7(17) 2_756 . ?
H13A C13 H13B 110(2) . . ?
Si4 C13 H13C 109.2(13) . . ?
Na1 C13 H13C 72.0(13) 2_756 . ?
H13A C13 H13C 110(2) . . ?
H13B C13 H13C 106(2) . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C16 Na1 83.81(7) . . ?
Si5 C16 H16A 114.1(13) . . ?
Na1 C16 H16A 68.1(13) . . ?
Si5 C16 H16B 107.9(14) . . ?
Na1 C16 H16B 168.2(14) . . ?
H16A C16 H16B 106.1(18) . . ?
Si5 C16 H16C 112.1(13) . . ?
Na1 C16 H16C 67.2(13) . . ?
H16A C16 H16C 109.4(18) . . ?
H16B C16 H16C 106.9(18) . . ?
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
Mn1 C1 2.117(2) . ?
Mn1 N2 2.1291(14) . ?
Mn1 N1 2.1345(14) . ?
Mn1 Na1 3.1102(7) . ?
Na1 N1 2.4493(15) . ?
Na1 N2 2.4655(16) . ?
Na1 C16 2.734(2) . ?
Na1 C10 2.768(2) . ?
Na1 C13 2.886(2) 2_756 ?
Na1 C7 3.121(2) 2_757 ?
Na1 Si5 3.1495(9) . ?
Na1 Si3 3.1511(8) . ?
Na1 H10A 2.59(2) . ?
Na1 H10B 2.49(2) . ?
Na1 H16A 2.54(2) . ?
Na1 H16C 2.52(2) . ?
Si1 C1 1.826(2) . ?
Si1 C4 1.868(3) . ?
Si1 C2 1.869(3) . ?
Si1 C3 1.876(2) . ?
Si2 N1 1.7169(15) . ?
Si2 C6 1.868(2) . ?
Si2 C5 1.874(2) . ?
Si2 C7 1.883(2) . ?
Si3 N1 1.7159(15) . ?
Si3 C8 1.8694(19) . ?
Si3 C9 1.875(2) . ?
Si3 C10 1.884(2) . ?
Si4 N2 1.7175(15) . ?
Si4 C12 1.867(2) . ?
Si4 C11 1.879(2) . ?
Si4 C13 1.889(2) . ?
Si5 N2 1.7240(15) . ?
Si5 C14 1.869(2) . ?
Si5 C15 1.8731(19) . ?
Si5 C16 1.885(2) . ?
C1 H1A 0.93(3) . ?
C1 H1B 0.93(3) . ?
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 Na1 3.121(2) 2_757 ?
C7 H7A 0.96(3) . ?
C7 H7B 1.00(3) . ?
C7 H7C 0.93(2) . ?
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 0.99(2) . ?
C10 H10B 0.97(2) . ?
C10 H10C 0.91(3) . ?
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 Na1 2.886(2) 2_756 ?
C13 H13A 0.95(3) . ?
C13 H13B 0.90(3) . ?
C13 H13C 0.99(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.92(2) . ?
C16 H16B 0.93(2) . ?
C16 H16C 0.96(2) . ?
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
C1 Mn1 Na1 N1 -75.4(3) . . . . ?
N2 Mn1 Na1 N1 175.64(7) . . . . ?
C1 Mn1 Na1 N2 109.0(3) . . . . ?
N1 Mn1 Na1 N2 -175.64(7) . . . . ?
C1 Mn1 Na1 C16 171.5(3) . . . . ?
N2 Mn1 Na1 C16 62.51(7) . . . . ?
N1 Mn1 Na1 C16 -113.13(7) . . . . ?
C1 Mn1 Na1 C10 -11.5(3) . . . . ?
N2 Mn1 Na1 C10 -120.44(7) . . . . ?
N1 Mn1 Na1 C10 63.92(7) . . . . ?
C1 Mn1 Na1 C13 79.5(3) . . . 2_756 ?
N2 Mn1 Na1 C13 -29.43(10) . . . 2_756 ?
N1 Mn1 Na1 C13 154.93(10) . . . 2_756 ?
C1 Mn1 Na1 C7 -98.6(3) . . . 2_757 ?
N2 Mn1 Na1 C7 152.40(10) . . . 2_757 ?
N1 Mn1 Na1 C7 -23.23(9) . . . 2_757 ?
C1 Mn1 Na1 Si5 141.8(3) . . . . ?
N2 Mn1 Na1 Si5 32.86(5) . . . . ?
N1 Mn1 Na1 Si5 -142.77(5) . . . . ?
C1 Mn1 Na1 Si3 -42.6(3) . . . . ?
N2 Mn1 Na1 Si3 -151.53(5) . . . . ?
N1 Mn1 Na1 Si3 32.83(5) . . . . ?
N2 Na1 Si3 N1 -62.68(7) . . . . ?
C16 Na1 Si3 N1 9.40(9) . . . . ?
C10 Na1 Si3 N1 -163.25(11) . . . . ?
C13 Na1 Si3 N1 -177.42(9) 2_756 . . . ?
Mn1 Na1 Si3 N1 -43.28(6) . . . . ?
C7 Na1 Si3 N1 104.88(8) 2_757 . . . ?
Si5 Na1 Si3 N1 -38.38(7) . . . . ?
N1 Na1 Si3 C8 80.10(12) . . . . ?
N2 Na1 Si3 C8 17.42(12) . . . . ?
C16 Na1 Si3 C8 89.50(13) . . . . ?
C10 Na1 Si3 C8 -83.15(13) . . . . ?
C13 Na1 Si3 C8 -97.32(12) 2_756 . . . ?
Mn1 Na1 Si3 C8 36.82(11) . . . . ?
C7 Na1 Si3 C8 -175.02(11) 2_757 . . . ?
Si5 Na1 Si3 C8 41.72(11) . . . . ?
N1 Na1 Si3 C9 -102.51(10) . . . . ?
N2 Na1 Si3 C9 -165.19(9) . . . . ?
C16 Na1 Si3 C9 -93.11(11) . . . . ?
C10 Na1 Si3 C9 94.24(12) . . . . ?
C13 Na1 Si3 C9 80.07(11) 2_756 . . . ?
Mn1 Na1 Si3 C9 -145.79(8) . . . . ?
C7 Na1 Si3 C9 2.37(10) 2_757 . . . ?
Si5 Na1 Si3 C9 -140.89(8) . . . . ?
N1 Na1 Si3 C10 163.25(11) . . . . ?
N2 Na1 Si3 C10 100.57(9) . . . . ?
C16 Na1 Si3 C10 172.65(11) . . . . ?
C13 Na1 Si3 C10 -14.17(11) 2_756 . . . ?
Mn1 Na1 Si3 C10 119.97(8) . . . . ?
C7 Na1 Si3 C10 -91.87(10) 2_757 . . . ?
Si5 Na1 Si3 C10 124.87(9) . . . . ?
N1 Na1 Si5 N2 -67.58(7) . . . . ?
C16 Na1 Si5 N2 -166.72(10) . . . . ?
C10 Na1 Si5 N2 -0.01(10) . . . . ?
C13 Na1 Si5 N2 102.32(8) 2_756 . . . ?
Mn1 Na1 Si5 N2 -42.80(6) . . . . ?
C7 Na1 Si5 N2 -177.72(9) 2_757 . . . ?
Si3 Na1 Si5 N2 -47.69(7) . . . . ?
N1 Na1 Si5 C14 15.86(11) . . . . ?
N2 Na1 Si5 C14 83.44(11) . . . . ?
C16 Na1 Si5 C14 -83.28(12) . . . . ?
C10 Na1 Si5 C14 83.44(12) . . . . ?
C13 Na1 Si5 C14 -174.23(10) 2_756 . . . ?
Mn1 Na1 Si5 C14 40.65(10) . . . . ?
C7 Na1 Si5 C14 -94.28(11) 2_757 . . . ?
Si3 Na1 Si5 C14 35.75(10) . . . . ?
N1 Na1 Si5 C15 -169.26(8) . . . . ?
N2 Na1 Si5 C15 -101.68(10) . . . . ?
C16 Na1 Si5 C15 91.60(11) . . . . ?
C10 Na1 Si5 C15 -101.69(11) . . . . ?
C13 Na1 Si5 C15 0.65(9) 2_756 . . . ?
Mn1 Na1 Si5 C15 -144.47(8) . . . . ?
C7 Na1 Si5 C15 80.60(10) 2_757 . . . ?
Si3 Na1 Si5 C15 -149.37(8) . . . . ?
N1 Na1 Si5 C16 99.14(9) . . . . ?
N2 Na1 Si5 C16 166.72(10) . . . . ?
C10 Na1 Si5 C16 166.71(11) . . . . ?
C13 Na1 Si5 C16 -90.95(9) 2_756 . . . ?
Mn1 Na1 Si5 C16 123.92(8) . . . . ?
C7 Na1 Si5 C16 -11.00(10) 2_757 . . . ?
Si3 Na1 Si5 C16 119.03(8) . . . . ?
C8 Si3 N1 Si2 86.65(12) . . . . ?
C9 Si3 N1 Si2 -36.65(13) . . . . ?
C10 Si3 N1 Si2 -153.86(10) . . . . ?
Na1 Si3 N1 Si2 -138.40(12) . . . . ?
C8 Si3 N1 Mn1 -46.98(11) . . . . ?
C9 Si3 N1 Mn1 -170.28(9) . . . . ?
C10 Si3 N1 Mn1 72.51(11) . . . . ?
Na1 Si3 N1 Mn1 87.96(8) . . . . ?
C8 Si3 N1 Na1 -134.94(9) . . . . ?
C9 Si3 N1 Na1 101.75(9) . . . . ?
C10 Si3 N1 Na1 -15.45(10) . . . . ?
C6 Si2 N1 Si3 -44.54(14) . . . . ?
C5 Si2 N1 Si3 -163.92(10) . . . . ?
C7 Si2 N1 Si3 77.77(13) . . . . ?
C6 Si2 N1 Mn1 93.11(11) . . . . ?
C5 Si2 N1 Mn1 -26.27(10) . . . . ?
C7 Si2 N1 Mn1 -144.57(9) . . . . ?
C6 Si2 N1 Na1 -171.44(10) . . . . ?
C5 Si2 N1 Na1 69.18(11) . . . . ?
C7 Si2 N1 Na1 -49.13(12) . . . . ?
C1 Mn1 N1 Si3 66.10(12) . . . . ?
N2 Mn1 N1 Si3 -98.67(8) . . . . ?
Na1 Mn1 N1 Si3 -95.12(8) . . . . ?
C1 Mn1 N1 Si2 -74.24(11) . . . . ?
N2 Mn1 N1 Si2 121.00(7) . . . . ?
Na1 Mn1 N1 Si2 124.55(8) . . . . ?
C1 Mn1 N1 Na1 161.22(8) . . . . ?
N2 Mn1 N1 Na1 -3.55(6) . . . . ?
N2 Na1 N1 Si3 119.39(7) . . . . ?
C16 Na1 N1 Si3 -173.24(7) . . . . ?
C10 Na1 N1 Si3 10.60(7) . . . . ?
C13 Na1 N1 Si3 6.8(2) 2_756 . . . ?
Mn1 Na1 N1 Si3 116.40(8) . . . . ?
C7 Na1 N1 Si3 -78.32(7) 2_757 . . . ?
Si5 Na1 N1 Si3 149.69(5) . . . . ?
N2 Na1 N1 Si2 -103.56(9) . . . . ?
C16 Na1 N1 Si2 -36.19(10) . . . . ?
C10 Na1 N1 Si2 147.65(11) . . . . ?
C13 Na1 N1 Si2 143.84(19) 2_756 . . . ?
Mn1 Na1 N1 Si2 -106.54(10) . . . . ?
C7 Na1 N1 Si2 58.73(10) 2_757 . . . ?
Si5 Na1 N1 Si2 -73.26(9) . . . . ?
Si3 Na1 N1 Si2 137.05(12) . . . . ?
N2 Na1 N1 Mn1 2.98(5) . . . . ?
C16 Na1 N1 Mn1 70.36(6) . . . . ?
C10 Na1 N1 Mn1 -105.80(7) . . . . ?
C13 Na1 N1 Mn1 -109.6(2) 2_756 . . . ?
C7 Na1 N1 Mn1 165.28(6) 2_757 . . . ?
Si5 Na1 N1 Mn1 33.29(4) . . . . ?
Si3 Na1 N1 Mn1 -116.40(8) . . . . ?
C12 Si4 N2 Si5 -51.76(13) . . . . ?
C11 Si4 N2 Si5 -173.48(10) . . . . ?
C13 Si4 N2 Si5 69.76(13) . . . . ?
C12 Si4 N2 Mn1 87.68(10) . . . . ?
C11 Si4 N2 Mn1 -34.05(11) . . . . ?
C13 Si4 N2 Mn1 -150.81(10) . . . . ?
C12 Si4 N2 Na1 -176.25(9) . . . . ?
C11 Si4 N2 Na1 62.02(12) . . . . ?
C13 Si4 N2 Na1 -54.74(12) . . . . ?
C14 Si5 N2 Si4 92.07(11) . . . . ?
C15 Si5 N2 Si4 -31.34(14) . . . . ?
C16 Si5 N2 Si4 -149.06(10) . . . . ?
Na1 Si5 N2 Si4 -136.90(12) . . . . ?
C14 Si5 N2 Mn1 -43.80(11) . . . . ?
C15 Si5 N2 Mn1 -167.20(9) . . . . ?
C16 Si5 N2 Mn1 75.08(10) . . . . ?
Na1 Si5 N2 Mn1 87.23(8) . . . . ?
C14 Si5 N2 Na1 -131.03(8) . . . . ?
C15 Si5 N2 Na1 105.57(9) . . . . ?
C16 Si5 N2 Na1 -12.16(9) . . . . ?
C1 Mn1 N2 Si4 -34.75(13) . . . . ?
N1 Mn1 N2 Si4 128.10(7) . . . . ?
Na1 Mn1 N2 Si4 124.57(9) . . . . ?
C1 Mn1 N2 Si5 106.71(11) . . . . ?
N1 Mn1 N2 Si5 -90.44(9) . . . . ?
Na1 Mn1 N2 Si5 -93.97(8) . . . . ?
C1 Mn1 N2 Na1 -159.33(9) . . . . ?
N1 Mn1 N2 Na1 3.52(6) . . . . ?
N1 Na1 N2 Si4 -111.03(9) . . . . ?
C16 Na1 N2 Si4 143.51(10) . . . . ?
C10 Na1 N2 Si4 -44.92(10) . . . . ?
C13 Na1 N2 Si4 53.20(10) 2_756 . . . ?
Mn1 Na1 N2 Si4 -108.04(10) . . . . ?
C7 Na1 N2 Si4 140.73(17) 2_757 . . . ?
Si5 Na1 N2 Si4 135.09(12) . . . . ?
Si3 Na1 N2 Si4 -82.23(8) . . . . ?
N1 Na1 N2 Si5 113.89(6) . . . . ?
C16 Na1 N2 Si5 8.42(6) . . . . ?
C10 Na1 N2 Si5 179.99(7) . . . . ?
C13 Na1 N2 Si5 -81.89(7) 2_756 . . . ?
Mn1 Na1 N2 Si5 116.88(8) . . . . ?
C7 Na1 N2 Si5 5.6(2) 2_757 . . . ?
Si3 Na1 N2 Si5 142.68(5) . . . . ?
N1 Na1 N2 Mn1 -2.99(5) . . . . ?
C16 Na1 N2 Mn1 -108.46(7) . . . . ?
C10 Na1 N2 Mn1 63.12(6) . . . . ?
C13 Na1 N2 Mn1 161.24(6) 2_756 . . . ?
C7 Na1 N2 Mn1 -111.24(19) 2_757 . . . ?
Si5 Na1 N2 Mn1 -116.88(8) . . . . ?
Si3 Na1 N2 Mn1 25.80(5) . . . . ?
C4 Si1 C1 Mn1 -72.2(2) . . . . ?
C2 Si1 C1 Mn1 48.7(2) . . . . ?
C3 Si1 C1 Mn1 168.22(18) . . . . ?
N2 Mn1 C1 Si1 -86.3(2) . . . . ?
N1 Mn1 C1 Si1 113.6(2) . . . . ?
Na1 Mn1 C1 Si1 177.99(12) . . . . ?
N1 Si2 C7 Na1 -76.8(5) . . . 2_757 ?
C6 Si2 C7 Na1 50.1(5) . . . 2_757 ?
C5 Si2 C7 Na1 162.8(5) . . . 2_757 ?
N1 Si3 C10 Na1 13.65(9) . . . . ?
C8 Si3 C10 Na1 136.48(8) . . . . ?
C9 Si3 C10 Na1 -109.28(8) . . . . ?
N1 Na1 C10 Si3 -9.66(6) . . . . ?
N2 Na1 C10 Si3 -88.71(8) . . . . ?
C16 Na1 C10 Si3 -32.9(5) . . . . ?
C13 Na1 C10 Si3 169.23(8) 2_756 . . . ?
Mn1 Na1 C10 Si3 -51.04(7) . . . . ?
C7 Na1 C10 Si3 89.51(8) 2_757 . . . ?
Si5 Na1 C10 Si3 -88.70(10) . . . . ?
N2 Si4 C13 Na1 -74.4(18) . . . 2_756 ?
C12 Si4 C13 Na1 51.2(18) . . . 2_756 ?
C11 Si4 C13 Na1 164.2(17) . . . 2_756 ?
N2 Si5 C16 Na1 10.95(8) . . . . ?
C14 Si5 C16 Na1 133.36(8) . . . . ?
C15 Si5 C16 Na1 -113.23(8) . . . . ?
N1 Na1 C16 Si5 -88.27(7) . . . . ?
N2 Na1 C16 Si5 -7.70(6) . . . . ?
C10 Na1 C16 Si5 -66.2(4) . . . . ?
C13 Na1 C16 Si5 91.72(8) 2_756 . . . ?
Mn1 Na1 C16 Si5 -48.09(6) . . . . ?
C7 Na1 C16 Si5 171.42(8) 2_757 . . . ?
Si3 Na1 C16 Si5 -93.47(8) . . . . ?
