#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:22:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178604 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/15/4071537.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_4071537
loop_
_publ_author_name
'Kückmann, Theresa I.'
'Schödel, Frauke'
'Sänger, Inge'
'Bolte, Michael'
'Wagner, Matthias'
'Lerner, Hans-Wolfram'
_publ_section_title
;
 Mixed-Valence Manganese Carbonyl Complexes with Supersilyl Thiolate
 Ligands: [(OC)4Mn(μ-SSitBu3)2Mn(THF)X] (X = Br, SSitBu3) and
 Na(THF)6[(OC)3Mn(μ-SSitBu3)3MnSSitBu3]
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3272
_journal_paper_doi               10.1021/om800211k
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C99 H210 Mn2 Na O9 S7 Si6'
_chemical_formula_weight         2070.50
_chemical_name_systematic        ?
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.6380(5)
_cell_length_b                   14.6380(5)
_cell_length_c                   101.570(7)
_cell_measurement_reflns_used    19824
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.1
_cell_volume                     18847.8(16)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       120
_diffrn_reflns_limit_l_min       -120
_diffrn_reflns_number            70191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.8942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6798
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.1075
_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)+(0.1780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2847
_refine_ls_wR_factor_ref         0.3175
_reflns_number_gt                3849
_reflns_number_total             7364
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om800211k-file001.cif
_cod_data_source_block           wa520
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        18847.7(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4071537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.6667 0.3333 0.906778(18) 0.0373(5) Uani 1 3 d S . .
C1 C 0.6137(7) 0.2186(7) 0.89689(8) 0.048(2) Uani 1 1 d . . .
O1 O 0.5851(5) 0.1450(5) 0.89011(6) 0.0677(18) Uani 1 1 d . . .
S1 S 0.76924(14) 0.48437(14) 0.922055(18) 0.0363(5) Uani 1 1 d . . .
Si1 Si 0.78962(16) 0.63987(15) 0.92403(2) 0.0368(5) Uani 1 1 d . . .
C11 C 0.8961(6) 0.7040(5) 0.93764(8) 0.0440(19) Uani 1 1 d . . .
C12 C 0.6588(6) 0.6326(6) 0.92922(8) 0.0433(19) Uani 1 1 d . . .
C13 C 0.8421(6) 0.7119(6) 0.90735(8) 0.0443(19) Uani 1 1 d . . .
C111 C 0.9839(7) 0.6764(7) 0.93645(10) 0.062(3) Uani 1 1 d . . .
H11A H 1.0182 0.6993 0.9278 0.094 Uiso 1 1 calc R . .
H11B H 0.9536 0.6000 0.9373 0.094 Uiso 1 1 calc R . .
H11C H 1.0361 0.7123 0.9434 0.094 Uiso 1 1 calc R . .
C112 C 0.9507(7) 0.8269(6) 0.93808(10) 0.057(2) Uani 1 1 d . . .
H11D H 0.9829 0.8559 0.9295 0.085 Uiso 1 1 calc R . .
H11E H 1.0054 0.8542 0.9449 0.085 Uiso 1 1 calc R . .
H11F H 0.8981 0.8476 0.9401 0.085 Uiso 1 1 calc R . .
C113 C 0.8494(8) 0.6659(7) 0.95146(9) 0.064(3) Uani 1 1 d . . .
H11G H 0.7922 0.6812 0.9530 0.096 Uiso 1 1 calc R . .
H11H H 0.9046 0.7025 0.9581 0.096 Uiso 1 1 calc R . .
H11I H 0.8216 0.5897 0.9521 0.096 Uiso 1 1 calc R . .
C121 C 0.5815(7) 0.5962(9) 0.91766(10) 0.068(3) Uani 1 1 d . . .
H12A H 0.6141 0.6444 0.9102 0.102 Uiso 1 1 calc R . .
H12B H 0.5171 0.5962 0.9203 0.102 Uiso 1 1 calc R . .
H12C H 0.5639 0.5248 0.9151 0.102 Uiso 1 1 calc R . .
C122 C 0.6041(6) 0.5551(7) 0.94052(9) 0.054(2) Uani 1 1 d . . .
H12D H 0.6513 0.5765 0.9482 0.081 Uiso 1 1 calc R . .
H12E H 0.5867 0.4841 0.9377 0.081 Uiso 1 1 calc R . .
H12F H 0.5393 0.5552 0.9429 0.081 Uiso 1 1 calc R . .
C123 C 0.6745(8) 0.7411(7) 0.93387(11) 0.070(3) Uani 1 1 d . . .
H12G H 0.7091 0.7936 0.9269 0.104 Uiso 1 1 calc R . .
H12H H 0.7186 0.7640 0.9418 0.104 Uiso 1 1 calc R . .
H12I H 0.6058 0.7340 0.9359 0.104 Uiso 1 1 calc R . .
C131 C 0.9554(7) 0.7320(8) 0.90476(10) 0.066(3) Uani 1 1 d . . .
H13A H 1.0022 0.7749 0.9119 0.099 Uiso 1 1 calc R . .
H13B H 0.9815 0.7694 0.8964 0.099 Uiso 1 1 calc R . .
H13C H 0.9540 0.6644 0.9044 0.099 Uiso 1 1 calc R . .
C132 C 0.8475(8) 0.8195(7) 0.90664(10) 0.066(3) Uani 1 1 d . . .
H13D H 0.8904 0.8640 0.9140 0.099 Uiso 1 1 calc R . .
H13E H 0.7761 0.8091 0.9073 0.099 Uiso 1 1 calc R . .
H13F H 0.8794 0.8539 0.8983 0.099 Uiso 1 1 calc R . .
C133 C 0.7757(8) 0.6460(7) 0.89569(8) 0.062(2) Uani 1 1 d . . .
H13G H 0.7706 0.5766 0.8959 0.093 Uiso 1 1 calc R . .
H13H H 0.8091 0.6820 0.8874 0.093 Uiso 1 1 calc R . .
H13I H 0.7049 0.6371 0.8963 0.093 Uiso 1 1 calc R . .
Mn2 Mn 0.6667 0.3333 0.936936(18) 0.0330(5) Uani 1 3 d S . .
S2 S 0.6667 0.3333 0.95927(5) 0.123(3) Uani 1 3 d S . .
Si2 Si 0.6667 0.3333 0.97960(4) 0.0388(9) Uani 1 3 d S . .
C2 C 0.5821(7) 0.1870(6) 0.98543(10) 0.055(2) Uani 1 1 d . . .
C21 C 0.6086(8) 0.1152(7) 0.97700(13) 0.080(3) Uani 1 1 d . . .
H21A H 0.6833 0.1372 0.9781 0.120 Uiso 1 1 calc R . .
H21B H 0.5941 0.1212 0.9677 0.120 Uiso 1 1 calc R . .
H21C H 0.5651 0.0418 0.9799 0.120 Uiso 1 1 calc R . .
C22 C 0.6000(9) 0.1719(8) 0.99990(11) 0.080(3) Uani 1 1 d . . .
H22A H 0.6751 0.1973 1.0014 0.120 Uiso 1 1 calc R . .
H22B H 0.5588 0.0969 1.0022 0.120 Uiso 1 1 calc R . .
H22C H 0.5776 0.2120 1.0054 0.120 Uiso 1 1 calc R . .
C23 C 0.4656(7) 0.1470(7) 0.98345(12) 0.073(3) Uani 1 1 d . . .
H23A H 0.4524 0.1553 0.9742 0.110 Uiso 1 1 calc R . .
H23B H 0.4439 0.1875 0.9890 0.110 Uiso 1 1 calc R . .
H23C H 0.4252 0.0723 0.9859 0.110 Uiso 1 1 calc R . .
Si3 Si 0.3333 0.6667 0.88056(5) 0.0659(13) Uani 1 3 d S . .
Si4 Si 0.3333 0.6667 0.81884(6) 0.0912(18) Uani 1 3 d S . .
S3 S 0.2965(10) 0.6927(15) 0.86012(16) 0.139(6) Uani 0.33 1 d P A -1
S4 S 0.4102(9) 0.7070(14) 0.84902(14) 0.133(5) Uani 0.33 1 d P A -1
S5 S 0.3227(15) 0.5904(12) 0.83798(14) 0.187(11) Uani 0.33 1 d P A -1
C3 C 0.2917(8) 0.5240(8) 0.88557(12) 0.075(3) Uani 1 1 d . A .
C31 C 0.3417(11) 0.4720(11) 0.87693(18) 0.131(6) Uani 1 1 d . . .
H31A H 0.3288 0.4788 0.8676 0.196 Uiso 1 1 calc R A .
H31B H 0.3097 0.3972 0.8792 0.196 Uiso 1 1 calc R . .
H31C H 0.4178 0.5075 0.8786 0.196 Uiso 1 1 calc R . .
C32 C 0.1690(9) 0.4472(10) 0.88331(15) 0.107(4) Uani 1 1 d . . .
H32A H 0.1522 0.4476 0.8740 0.160 Uiso 1 1 calc R A .
H32B H 0.1290 0.4711 0.8886 0.160 Uiso 1 1 calc R . .
H32C H 0.1500 0.3754 0.8859 0.160 Uiso 1 1 calc R . .
C33 C 0.3063(12) 0.5150(11) 0.90040(14) 0.115(5) Uani 1 1 d . . .
H33A H 0.2711 0.5462 0.9053 0.173 Uiso 1 1 calc R A .
H33B H 0.3817 0.5525 0.9025 0.173 Uiso 1 1 calc R . .
H33C H 0.2754 0.4405 0.9028 0.173 Uiso 1 1 calc R . .
C4 C 0.2942(12) 0.7659(13) 0.81331(19) 0.124(6) Uani 1 1 d . A .
C41 C 0.1903(17) 0.7452(19) 0.8207(3) 0.244(15) Uani 1 1 d . . .
H41A H 0.2040 0.7546 0.8302 0.366 Uiso 1 1 calc R A .
H41B H 0.1336 0.6730 0.8190 0.366 Uiso 1 1 calc R . .
H41C H 0.1692 0.7953 0.8176 0.366 Uiso 1 1 calc R . .
C42 C 0.256(2) 0.7500(16) 0.7998(3) 0.223(13) Uani 1 1 d . . .
H42A H 0.2035 0.6755 0.7985 0.334 Uiso 1 1 calc R A .
H42B H 0.3154 0.7700 0.7937 0.334 Uiso 1 1 calc R . .
H42C H 0.2241 0.7937 0.7981 0.334 Uiso 1 1 calc R . .
C43 C 0.3737(18) 0.8759(14) 0.8174(4) 0.28(2) Uani 1 1 d . . .
H43A H 0.3891 0.8768 0.8268 0.425 Uiso 1 1 calc R A .
H43B H 0.3454 0.9230 0.8157 0.425 Uiso 1 1 calc R . .
H43C H 0.4387 0.8999 0.8123 0.425 Uiso 1 1 calc R . .
Na1 Na 0.6667 0.3333 0.8333 0.066(2) Uani 1 6 d S . .
O101 O 0.5664(7) 0.1884(6) 0.84714(8) 0.092(2) Uani 1 1 d . . .
C102 C 0.5426(14) 0.0825(11) 0.84449(16) 0.127(6) Uani 1 1 d . . .
H10A H 0.5986 0.0698 0.8479 0.152 Uiso 1 1 calc R . .
H10B H 0.5346 0.0677 0.8349 0.152 Uiso 1 1 calc R . .
C103 C 0.4404(19) 0.0160(12) 0.85157(17) 0.203(12) Uani 1 1 d . . .
H10C H 0.3806 -0.0050 0.8454 0.244 Uiso 1 1 calc R . .
H10D H 0.4375 -0.0488 0.8550 0.244 Uiso 1 1 calc R . .
C104 C 0.4335(11) 0.0746(10) 0.86201(13) 0.104(4) Uani 1 1 d . . .
H10E H 0.4559 0.0567 0.8703 0.125 Uiso 1 1 calc R . .
H10F H 0.3600 0.0599 0.8630 0.125 Uiso 1 1 calc R . .
C105 C 0.5028(13) 0.1841(11) 0.85873(13) 0.113(5) Uani 1 1 d . . .
H10G H 0.5496 0.2216 0.8663 0.136 Uiso 1 1 calc R . .
H10H H 0.4610 0.2185 0.8566 0.136 Uiso 1 1 calc R . .
Na2 Na 1.0000 1.0000 1.0000 0.0430(17) Uani 1 6 d S . .
O201 O 1.0643(5) 0.9101(4) 0.98640(6) 0.0546(15) Uani 1 1 d . . .
C202 C 1.0455(8) 0.8062(7) 0.98827(11) 0.066(3) Uani 1 1 d . . .
H20A H 0.9721 0.7544 0.9858 0.079 Uiso 1 1 calc R . .
H20B H 1.0554 0.7950 0.9977 0.079 Uiso 1 1 calc R . .
C203 C 1.1203(11) 0.7911(10) 0.98001(13) 0.096(4) Uani 1 1 d . . .
H20C H 1.1646 0.7731 0.9856 0.116 Uiso 1 1 calc R . .
H20D H 1.0816 0.7335 0.9736 0.116 Uiso 1 1 calc R . .
C204 C 1.1846(10) 0.8895(9) 0.97328(16) 0.109(5) Uani 1 1 d . . .
H20E H 1.1877 0.8770 0.9638 0.131 Uiso 1 1 calc R . .
H20F H 1.2573 0.9252 0.9768 0.131 Uiso 1 1 calc R . .
C205 C 1.1346(8) 0.9564(8) 0.97546(10) 0.070(3) Uani 1 1 d . . .
H20G H 1.1891 1.0300 0.9775 0.083 Uiso 1 1 calc R . .
H20H H 1.0954 0.9563 0.9675 0.083 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
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C1 Mn1 C1 91.0(4) 2_655 3_665
C1 Mn1 C1 91.0(4) 2_655 .
C1 Mn1 C1 91.0(4) 3_665 .
C1 Mn1 S1 84.4(3) 2_655 .
C1 Mn1 S1 100.2(3) 3_665 .
C1 Mn1 S1 167.9(3) . .
C1 Mn1 S1 167.9(3) 2_655 2_655
C1 Mn1 S1 84.4(3) 3_665 2_655
C1 Mn1 S1 100.2(3) . 2_655
S1 Mn1 S1 85.43(8) . 2_655
C1 Mn1 S1 100.2(3) 2_655 3_665
C1 Mn1 S1 167.9(3) 3_665 3_665
C1 Mn1 S1 84.4(3) . 3_665
S1 Mn1 S1 85.43(8) . 3_665
S1 Mn1 S1 85.42(8) 2_655 3_665
C1 Mn1 Mn2 124.6(3) 2_655 .
C1 Mn1 Mn2 124.6(3) 3_665 .
C1 Mn1 Mn2 124.6(3) . .
S1 Mn1 Mn2 51.56(5) . .
S1 Mn1 Mn2 51.56(5) 2_655 .
S1 Mn1 Mn2 51.56(5) 3_665 .
O1 C1 Mn1 175.8(8) . .
Si1 S1 Mn2 126.16(10) . .
Si1 S1 Mn1 134.32(10) . .
Mn2 S1 Mn1 76.14(7) . .
C12 Si1 C11 111.4(4) . .
C12 Si1 C13 112.3(3) . .
C11 Si1 C13 110.8(4) . .
C12 Si1 S1 110.9(3) . .
C11 Si1 S1 103.4(2) . .
C13 Si1 S1 107.5(3) . .
C111 C11 C113 104.8(7) . .
C111 C11 C112 107.0(7) . .
C113 C11 C112 105.7(7) . .
C111 C11 Si1 113.1(6) . .
C113 C11 Si1 111.8(6) . .
C112 C11 Si1 113.8(6) . .
C122 C12 C121 107.3(7) . .
C122 C12 C123 106.5(7) . .
C121 C12 C123 107.1(7) . .
C122 C12 Si1 112.4(6) . .
C121 C12 Si1 110.4(6) . .
C123 C12 Si1 112.8(6) . .
C133 C13 C132 107.5(7) . .
C133 C13 C131 105.7(7) . .
C132 C13 C131 107.1(7) . .
C133 C13 Si1 112.3(6) . .
C132 C13 Si1 113.6(6) . .
C131 C13 Si1 110.2(6) . .
C11 C111 H11A 109.5 . .
C11 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C11 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C11 C112 H11D 109.5 . .
C11 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C11 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C11 C113 H11G 109.5 . .
C11 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C11 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C12 C121 H12A 109.5 . .
C12 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
C12 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C12 C122 H12D 109.5 . .
C12 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C12 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C12 C123 H12G 109.5 . .
C12 C123 H12H 109.5 . .
H12G C123 H12H 109.5 . .
C12 C123 H12I 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
C13 C131 H13A 109.5 . .
C13 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C13 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C13 C132 H13D 109.5 . .
C13 C132 H13E 109.5 . .
H13D C132 H13E 109.5 . .
C13 C132 H13F 109.5 . .
H13D C132 H13F 109.5 . .
H13E C132 H13F 109.5 . .
C13 C133 H13G 109.5 . .
C13 C133 H13H 109.5 . .
H13G C133 H13H 109.5 . .
C13 C133 H13I 109.5 . .
H13G C133 H13I 109.5 . .
H13H C133 H13I 109.5 . .
S2 Mn2 S1 127.70(6) . 2_655
S2 Mn2 S1 127.70(5) . 3_665
S1 Mn2 S1 86.50(8) 2_655 3_665
S2 Mn2 S1 127.71(6) . .
S1 Mn2 S1 86.50(8) 2_655 .
S1 Mn2 S1 86.50(8) 3_665 .
S2 Mn2 Mn1 180.000(1) . .
S1 Mn2 Mn1 52.30(5) 2_655 .
S1 Mn2 Mn1 52.30(5) 3_665 .
S1 Mn2 Mn1 52.29(6) . .
Si2 S2 Mn2 180.000(1) . .
C2 Si2 C2 111.2(3) . 2_655
C2 Si2 C2 111.2(3) . 3_665
C2 Si2 C2 111.2(3) 2_655 3_665
C2 Si2 S2 107.7(3) . .
C2 Si2 S2 107.7(3) 2_655 .
C2 Si2 S2 107.7(3) 3_665 .
C23 C2 C22 108.3(9) . .
C23 C2 C21 106.3(8) . .
C22 C2 C21 108.4(8) . .
C23 C2 Si2 110.9(6) . .
C22 C2 Si2 112.9(7) . .
C21 C2 Si2 109.9(7) . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C2 C22 H22A 109.5 . .
C2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C2 C23 H23A 109.5 . .
C2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C3 Si3 C3 113.3(3) 3_565 2_665
C3 Si3 C3 113.3(3) 3_565 .
C3 Si3 C3 113.3(3) 2_665 .
C3 Si3 S3 112.2(6) 3_565 2_665
C3 Si3 S3 117.3(7) 2_665 2_665
C3 Si3 S3 84.4(5) . 2_665
C3 Si3 S3 117.3(6) 3_565 3_565
C3 Si3 S3 84.4(5) 2_665 3_565
C3 Si3 S3 112.1(6) . 3_565
S3 Si3 S3 36.3(6) 2_665 3_565
C3 Si3 S3 84.4(5) 3_565 .
C3 Si3 S3 112.2(6) 2_665 .
C3 Si3 S3 117.3(6) . .
S3 Si3 S3 36.3(6) 2_665 .
S3 Si3 S3 36.3(6) 3_565 .
C4 Si4 C4 111.6(5) 3_565 2_665
C4 Si4 C4 111.6(5) 3_565 .
C4 Si4 C4 111.6(5) 2_665 .
C4 Si4 S5 132.6(9) 3_565 3_565
C4 Si4 S5 102.0(9) 2_665 3_565
C4 Si4 S5 84.1(6) . 3_565
C4 Si4 S5 84.1(7) 3_565 2_665
C4 Si4 S5 132.6(9) 2_665 2_665
C4 Si4 S5 102.0(8) . 2_665
S5 Si4 S5 48.5(9) 3_565 2_665
C4 Si4 S5 102.0(8) 3_565 .
C4 Si4 S5 84.1(7) 2_665 .
C4 Si4 S5 132.6(9) . .
S5 Si4 S5 48.5(9) 3_565 .
S5 Si4 S5 48.5(9) 2_665 .
S4 S3 Si3 107.1(7) . .
S5 S4 S3 95.1(11) . .
S4 S5 Si4 102.7(8) . .
C33 C3 C31 112.9(11) . .
C33 C3 C32 103.7(11) . .
C31 C3 C32 102.3(10) . .
C33 C3 Si3 111.7(8) . .
C31 C3 Si3 114.1(10) . .
C32 C3 Si3 111.2(8) . .
C3 C31 H31A 109.5 . .
C3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C3 C32 H32A 109.5 . .
C3 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C3 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C3 C33 H33A 109.5 . .
C3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C42 C4 C43 118(2) . .
C42 C4 C41 99.6(17) . .
C43 C4 C41 103.3(16) . .
C42 C4 Si4 113.2(12) . .
C43 C4 Si4 111.8(13) . .
C41 C4 Si4 109.9(16) . .
C4 C41 H41A 109.5 . .
C4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C4 C42 H42A 109.5 . .
C4 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C4 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C4 C43 H43A 109.5 . .
C4 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C4 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O101 Na1 O101 88.0(3) 2_655 3_665
O101 Na1 O101 88.0(3) 2_655 .
O101 Na1 O101 88.0(3) 3_665 .
O101 Na1 O101 179.991(9) 2_655 17_556
O101 Na1 O101 92.0(3) 3_665 17_556
O101 Na1 O101 92.0(3) . 17_556
O101 Na1 O101 92.0(3) 2_655 16_656
O101 Na1 O101 92.0(3) 3_665 16_656
O101 Na1 O101 180.0(3) . 16_656
O101 Na1 O101 88.0(3) 17_556 16_656
O101 Na1 O101 92.0(3) 2_655 18_546
O101 Na1 O101 180.0(4) 3_665 18_546
O101 Na1 O101 92.0(3) . 18_546
O101 Na1 O101 88.0(3) 17_556 18_546
O101 Na1 O101 88.0(3) 16_656 18_546
C102 O101 C105 107.2(9) . .
C102 O101 Na1 124.7(7) . .
C105 O101 Na1 127.4(7) . .
O101 C102 C103 103.7(12) . .
O101 C102 H10A 111.0 . .
C103 C102 H10A 111.0 . .
O101 C102 H10B 111.0 . .
C103 C102 H10B 111.0 . .
H10A C102 H10B 109.0 . .
C104 C103 C102 108.7(14) . .
C104 C103 H10C 110.0 . .
C102 C103 H10C 110.0 . .
C104 C103 H10D 110.0 . .
C102 C103 H10D 110.0 . .
H10C C103 H10D 108.3 . .
C103 C104 C105 106.3(12) . .
C103 C104 H10E 110.5 . .
C105 C104 H10E 110.5 . .
C103 C104 H10F 110.5 . .
C105 C104 H10F 110.5 . .
H10E C104 H10F 108.7 . .
C104 C105 O101 107.9(11) . .
C104 C105 H10G 110.1 . .
O101 C105 H10G 110.1 . .
C104 C105 H10H 110.1 . .
O101 C105 H10H 110.1 . .
H10G C105 H10H 108.4 . .
O201 Na2 O201 90.2(2) 12_657 11_567
O201 Na2 O201 90.2(2) 12_657 10_777
O201 Na2 O201 90.2(2) 11_567 10_777
O201 Na2 O201 89.8(2) 12_657 .
O201 Na2 O201 89.8(2) 11_567 .
O201 Na2 O201 179.995(10) 10_777 .
O201 Na2 O201 89.8(2) 12_657 2_765
O201 Na2 O201 180.0(2) 11_567 2_765
O201 Na2 O201 89.8(2) 10_777 2_765
O201 Na2 O201 90.2(2) . 2_765
O201 Na2 O201 179.997(5) 12_657 3_675
O201 Na2 O201 89.8(2) 11_567 3_675
O201 Na2 O201 89.8(2) 10_777 3_675
O201 Na2 O201 90.2(2) . 3_675
O201 Na2 O201 90.2(2) 2_765 3_675
C202 O201 C205 108.6(7) . .
C202 O201 Na2 126.3(5) . .
C205 O201 Na2 124.9(5) . .
O201 C202 C203 108.8(8) . .
O201 C202 H20A 109.9 . .
C203 C202 H20A 109.9 . .
O201 C202 H20B 109.9 . .
C203 C202 H20B 109.9 . .
H20A C202 H20B 108.3 . .
C204 C203 C202 106.4(9) . .
C204 C203 H20C 110.4 . .
C202 C203 H20C 110.4 . .
C204 C203 H20D 110.4 . .
C202 C203 H20D 110.4 . .
H20C C203 H20D 108.6 . .
C203 C204 C205 107.1(9) . .
C203 C204 H20E 110.3 . .
C205 C204 H20E 110.3 . .
C203 C204 H20F 110.3 . .
C205 C204 H20F 110.3 . .
H20E C204 H20F 108.6 . .
O201 C205 C204 106.0(8) . .
O201 C205 H20G 110.5 . .
C204 C205 H20G 110.5 . .
O201 C205 H20H 110.5 . .
C204 C205 H20H 110.5 . .
H20G C205 H20H 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C1 1.769(9) 2_655
Mn1 C1 1.769(9) 3_665
Mn1 C1 1.769(9) .
Mn1 S1 2.496(2) .
Mn1 S1 2.496(2) 2_655
Mn1 S1 2.496(2) 3_665
Mn1 Mn2 3.063(3) .
C1 O1 1.166(9) .
S1 Si1 2.152(3) .
S1 Mn2 2.471(2) .
Si1 C12 1.938(8) .
Si1 C11 1.939(8) .
Si1 C13 1.940(8) .
C11 C111 1.534(12) .
C11 C113 1.538(12) .
C11 C112 1.561(10) .
C12 C122 1.528(11) .
C12 C121 1.530(12) .
C12 C123 1.560(11) .
C13 C133 1.529(12) .
C13 C132 1.539(11) .
C13 C131 1.555(12) .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C123 H12G 0.9800 .
C123 H12H 0.9800 .
C123 H12I 0.9800 .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
C132 H13D 0.9800 .
C132 H13E 0.9800 .
C132 H13F 0.9800 .
C133 H13G 0.9800 .
C133 H13H 0.9800 .
C133 H13I 0.9800 .
Mn2 S2 2.269(5) .
Mn2 S1 2.471(2) 2_655
Mn2 S1 2.471(2) 3_665
S2 Si2 2.064(6) .
Si2 C2 1.955(9) .
Si2 C2 1.955(9) 2_655
Si2 C2 1.955(8) 3_665
C2 C23 1.514(12) .
C2 C22 1.528(14) .
C2 C21 1.547(13) .
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 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
Si3 C3 1.928(10) 3_565
Si3 C3 1.928(11) 2_665
Si3 C3 1.928(10) .
Si3 S3 2.225(17) 2_665
Si3 S3 2.225(17) 3_565
Si3 S3 2.225(17) .
Si4 C4 1.894(16) 3_565
Si4 C4 1.894(17) 2_665
Si4 C4 1.895(16) .
Si4 S5 2.208(16) 3_565
Si4 S5 2.208(16) 2_665
Si4 S5 2.208(16) .
S3 S4 1.932(16) .
S4 S5 1.904(19) .
C3 C33 1.536(17) .
C3 C31 1.562(16) .
C3 C32 1.589(15) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C4 C42 1.46(3) .
C4 C43 1.50(2) .
C4 C41 1.58(2) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
Na1 O101 2.347(7) 2_655
Na1 O101 2.347(7) 3_665
Na1 O101 2.347(8) .
Na1 O101 2.347(7) 17_556
Na1 O101 2.347(8) 16_656
Na1 O101 2.347(7) 18_546
O101 C102 1.434(15) .
O101 C105 1.483(14) .
C102 C103 1.50(2) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 C104 1.399(19) .
C103 H10C 0.9900 .
C103 H10D 0.9900 .
C104 C105 1.444(17) .
C104 H10E 0.9900 .
C104 H10F 0.9900 .
C105 H10G 0.9900 .
C105 H10H 0.9900 .
Na2 O201 2.401(6) 12_657
Na2 O201 2.401(6) 11_567
Na2 O201 2.401(6) 10_777
Na2 O201 2.401(6) .
Na2 O201 2.401(6) 2_765
Na2 O201 2.401(6) 3_675
O201 C202 1.417(10) .
O201 C205 1.434(10) .
C202 C203 1.480(14) .
C202 H20A 0.9900 .
C202 H20B 0.9900 .
C203 C204 1.439(16) .
C203 H20C 0.9900 .
C203 H20D 0.9900 .
C204 C205 1.502(14) .
C204 H20E 0.9900 .
C204 H20F 0.9900 .
C205 H20G 0.9900 .
C205 H20H 0.9900 .
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
C1 Mn1 C1 O1 20(11) 2_655 .
C1 Mn1 C1 O1 111(11) 3_665 .
S1 Mn1 C1 O1 -48(12) . .
S1 Mn1 C1 O1 -165(100) 2_655 .
S1 Mn1 C1 O1 -80(11) 3_665 .
Mn2 Mn1 C1 O1 -115(11) . .
C1 Mn1 S1 Si1 88.9(3) 2_655 .
C1 Mn1 S1 Si1 -1.1(3) 3_665 .
C1 Mn1 S1 Si1 156.8(14) . .
S1 Mn1 S1 Si1 -84.61(18) 2_655 .
S1 Mn1 S1 Si1 -170.37(14) 3_665 .
Mn2 Mn1 S1 Si1 -127.49(16) . .
C1 Mn1 S1 Mn2 -143.7(3) 2_655 .
C1 Mn1 S1 Mn2 126.4(3) 3_665 .
C1 Mn1 S1 Mn2 -75.7(14) . .
S1 Mn1 S1 Mn2 42.88(3) 2_655 .
S1 Mn1 S1 Mn2 -42.88(3) 3_665 .
Mn2 S1 Si1 C12 -41.1(3) . .
Mn1 S1 Si1 C12 66.3(3) . .
Mn2 S1 Si1 C11 78.4(3) . .
Mn1 S1 Si1 C11 -174.2(3) . .
Mn2 S1 Si1 C13 -164.3(3) . .
Mn1 S1 Si1 C13 -56.9(3) . .
C12 Si1 C11 C111 159.1(6) . .
C13 Si1 C11 C111 -75.0(7) . .
S1 Si1 C11 C111 39.9(6) . .
C12 Si1 C11 C113 41.1(7) . .
C13 Si1 C11 C113 167.0(6) . .
S1 Si1 C11 C113 -78.1(6) . .
C12 Si1 C11 C112 -78.6(7) . .
C13 Si1 C11 C112 47.3(7) . .
S1 Si1 C11 C112 162.2(6) . .
C11 Si1 C12 C122 -68.2(6) . .
C13 Si1 C12 C122 166.7(6) . .
S1 Si1 C12 C122 46.4(6) . .
C11 Si1 C12 C121 172.1(6) . .
C13 Si1 C12 C121 47.0(7) . .
S1 Si1 C12 C121 -73.3(6) . .
C11 Si1 C12 C123 52.3(7) . .
C13 Si1 C12 C123 -72.8(7) . .
S1 Si1 C12 C123 166.9(6) . .
C12 Si1 C13 C133 -71.8(7) . .
C11 Si1 C13 C133 162.8(6) . .
S1 Si1 C13 C133 50.5(6) . .
C12 Si1 C13 C132 50.4(7) . .
C11 Si1 C13 C132 -74.9(7) . .
S1 Si1 C13 C132 172.7(6) . .
C12 Si1 C13 C131 170.6(6) . .
C11 Si1 C13 C131 45.3(7) . .
S1 Si1 C13 C131 -67.1(6) . .
Si1 S1 Mn2 S2 -44.68(14) . .
Mn1 S1 Mn2 S2 180.0 . .
Si1 S1 Mn2 S1 91.97(16) . 2_655
Mn1 S1 Mn2 S1 -43.35(4) . 2_655
Si1 S1 Mn2 S1 178.67(13) . 3_665
Mn1 S1 Mn2 S1 43.35(4) . 3_665
Si1 S1 Mn2 Mn1 135.32(14) . .
C1 Mn1 Mn2 S2 31(14) 2_655 .
C1 Mn1 Mn2 S2 -89(13) 3_665 .
C1 Mn1 Mn2 S2 151(14) . .
S1 Mn1 Mn2 S2 -15(13) . .
S1 Mn1 Mn2 S2 -135(13) 2_655 .
S1 Mn1 Mn2 S2 105(14) 3_665 .
C1 Mn1 Mn2 S1 165.8(3) 2_655 2_655
C1 Mn1 Mn2 S1 45.8(3) 3_665 2_655
C1 Mn1 Mn2 S1 -74.2(3) . 2_655
S1 Mn1 Mn2 S1 120.001(2) . 2_655
S1 Mn1 Mn2 S1 -119.999(2) 3_665 2_655
C1 Mn1 Mn2 S1 -74.2(3) 2_655 3_665
C1 Mn1 Mn2 S1 165.8(3) 3_665 3_665
C1 Mn1 Mn2 S1 45.8(3) . 3_665
S1 Mn1 Mn2 S1 -120.000(5) . 3_665
S1 Mn1 Mn2 S1 119.998(5) 2_655 3_665
C1 Mn1 Mn2 S1 45.8(3) 2_655 .
C1 Mn1 Mn2 S1 -74.2(3) 3_665 .
C1 Mn1 Mn2 S1 165.8(3) . .
S1 Mn1 Mn2 S1 -120.0 2_655 .
S1 Mn1 Mn2 S1 120.0 3_665 .
S1 Mn2 S2 Si2 78(32) 2_655 .
S1 Mn2 S2 Si2 -42(21) 3_665 .
S1 Mn2 S2 Si2 -162(63) . .
Mn1 Mn2 S2 Si2 0(34) . .
Mn2 S2 Si2 C2 -11(100) . .
Mn2 S2 Si2 C2 109(100) . 2_655
Mn2 S2 Si2 C2 -131(100) . 3_665
C2 Si2 C2 C23 168.0(5) 2_655 .
C2 Si2 C2 C23 43.4(10) 3_665 .
S2 Si2 C2 C23 -74.3(7) . .
C2 Si2 C2 C22 46.3(8) 2_655 .
C2 Si2 C2 C22 -78.3(7) 3_665 .
S2 Si2 C2 C22 164.0(6) . .
C2 Si2 C2 C21 -74.8(10) 2_655 .
C2 Si2 C2 C21 160.6(6) 3_665 .
S2 Si2 C2 C21 42.9(7) . .
C3 Si3 S3 S4 161.7(10) 3_565 .
C3 Si3 S3 S4 48.8(11) 2_665 .
C3 Si3 S3 S4 -85.0(10) . .
S3 Si3 S3 S4 -57.7(8) 2_665 .
S3 Si3 S3 S4 5.8(7) 3_565 .
Si3 S3 S4 S5 120.4(10) . .
S3 S4 S5 Si4 113.6(10) . .
C4 Si4 S5 S4 72.9(12) 3_565 .
C4 Si4 S5 S4 -176.2(12) 2_665 .
C4 Si4 S5 S4 -62.1(14) . .
S5 Si4 S5 S4 -64.4(6) 3_565 .
S5 Si4 S5 S4 2.1(6) 2_665 .
C3 Si3 C3 C33 -75.3(9) 3_565 .
C3 Si3 C3 C33 55.5(10) 2_665 .
S3 Si3 C3 C33 172.9(10) 2_665 .
S3 Si3 C3 C33 149.0(9) 3_565 .
S3 Si3 C3 C33 -171.3(8) . .
C3 Si3 C3 C31 155.1(9) 3_565 .
C3 Si3 C3 C31 -74.0(12) 2_665 .
S3 Si3 C3 C31 43.4(10) 2_665 .
S3 Si3 C3 C31 19.5(11) 3_565 .
S3 Si3 C3 C31 59.2(10) . .
C3 Si3 C3 C32 40.1(13) 3_565 .
C3 Si3 C3 C32 170.9(7) 2_665 .
S3 Si3 C3 C32 -71.7(10) 2_665 .
S3 Si3 C3 C32 -95.6(10) 3_565 .
S3 Si3 C3 C32 -55.9(10) . .
C4 Si4 C4 C42 82.5(15) 3_565 .
C4 Si4 C4 C42 -43.1(19) 2_665 .
S5 Si4 C4 C42 -143.8(18) 3_565 .
S5 Si4 C4 C42 170.9(16) 2_665 .
S5 Si4 C4 C42 -145.5(15) . .
C4 Si4 C4 C43 -53(2) 3_565 .
C4 Si4 C4 C43 -178.6(16) 2_665 .
S5 Si4 C4 C43 80.7(19) 3_565 .
S5 Si4 C4 C43 35.4(19) 2_665 .
S5 Si4 C4 C43 79(2) . .
C4 Si4 C4 C41 -167.1(12) 3_565 .
C4 Si4 C4 C41 67.2(19) 2_665 .
S5 Si4 C4 C41 -33.4(15) 3_565 .
S5 Si4 C4 C41 -78.7(14) 2_665 .
S5 Si4 C4 C41 -35.1(17) . .
O101 Na1 O101 C102 -99.2(13) 2_655 .
O101 Na1 O101 C102 172.8(12) 3_665 .
O101 Na1 O101 C102 80.8(13) 17_556 .
O101 Na1 O101 C102 19(9) 16_656 .
O101 Na1 O101 C102 -7.2(12) 18_546 .
O101 Na1 O101 C105 91.5(9) 2_655 .
O101 Na1 O101 C105 3.4(10) 3_665 .
O101 Na1 O101 C105 -88.5(9) 17_556 .
O101 Na1 O101 C105 -151(8) 16_656 .
O101 Na1 O101 C105 -176.5(10) 18_546 .
C105 O101 C102 C103 18.6(18) . .
Na1 O101 C102 C103 -152.6(12) . .
O101 C102 C103 C104 -26(2) . .
C102 C103 C104 C105 22(2) . .
C103 C104 C105 O101 -10(2) . .
C102 O101 C105 C104 -6.0(17) . .
Na1 O101 C105 C104 164.9(9) . .
O201 Na2 O201 C202 89.0(8) 12_657 .
O201 Na2 O201 C202 -1.2(7) 11_567 .
O201 Na2 O201 C202 -134(7) 10_777 .
O201 Na2 O201 C202 178.8(7) 2_765 .
O201 Na2 O201 C202 -91.1(8) 3_675 .
O201 Na2 O201 C205 -86.5(6) 12_657 .
O201 Na2 O201 C205 -176.7(7) 11_567 .
O201 Na2 O201 C205 51(7) 10_777 .
O201 Na2 O201 C205 3.3(7) 2_765 .
O201 Na2 O201 C205 93.5(6) 3_675 .
C205 O201 C202 C203 10.6(12) . .
Na2 O201 C202 C203 -165.5(8) . .
O201 C202 C203 C204 0.5(15) . .
C202 C203 C204 C205 -10.9(17) . .
C202 O201 C205 C204 -17.1(12) . .
Na2 O201 C205 C204 159.1(8) . .
C203 C204 C205 O201 17.3(15) . .
