#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118272.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_4118272
loop_
_publ_author_name
'HongYing Zang'
'Haralampos N. Miras'
'Jun Yan'
'De-Liang Long'
'Leroy Cronin'
_publ_section_title
;
 Assembly and Autochirogenesis of a Chiral Inorganic Polythioanion
 Möbius Strip via Symmetry Breaking
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11376
_journal_page_last               11379
_journal_paper_doi               10.1021/ja304371j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C12 H51 K Mo10 N2 O36 S8'
_chemical_formula_weight         2054.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   none
_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                   16.6470(5)
_cell_length_b                   16.6470(5)
_cell_length_c                   41.4457(15)
_cell_measurement_reflns_used    4559
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      2.42
_cell_volume                     9946.8(6)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_diffrn_measurement_method       'ω & π 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  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0431
_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       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            58393
_diffrn_reflns_theta_full        22.42
_diffrn_reflns_theta_max         22.42
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.8090
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(13)
_refine_ls_extinction_coef       0.00037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0504
_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)+(0.0653P)²+116.9949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                3510
_reflns_number_total             4286
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja304371j_si_003.cif
_cod_data_source_block           hz15906
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4118272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, -x, -z+1/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
'-x, -x+y, -z+1/3'
'-y, x-y, z+2/3'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'-x+y, -x, z+1/3'
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
Mo1 Mo 0.68126(10) 0.37752(9) 0.70960(3) 0.0351(4) Uani 1 1 d .
Mo2 Mo 0.80170(9) 0.27762(10) 0.73401(3) 0.0339(4) Uani 1 1 d .
Mo3 Mo 0.80875(10) 0.11342(10) 0.74646(3) 0.0411(4) Uani 1 1 d .
Mo4 Mo 0.67051(13) -0.11165(10) 0.75470(3) 0.0517(5) Uani 1 1 d .
Mo5 Mo 0.47652(12) -0.24314(9) 0.75336(3) 0.0484(5) Uani 1 1 d .
S1 S 0.5760(4) -0.1743(3) 0.71013(9) 0.0501(12) Uani 1 1 d .
S2 S 0.5642(4) -0.1539(3) 0.79691(9) 0.0563(13) Uani 1 1 d .
S3 S 0.7842(3) 0.2044(3) 0.78340(8) 0.0408(10) Uani 1 1 d .
S4 S 0.7861(3) 0.1659(3) 0.69780(9) 0.0432(10) Uani 1 1 d .
O1 O 0.7348(8) 0.3074(7) 0.6988(2) 0.042(3) Uani 1 1 d .
O2 O 0.7602(8) 0.4926(7) 0.7074(2) 0.050(3) Uani 1 1 d .
O3 O 0.6119(8) 0.3551(9) 0.6768(2) 0.054(3) Uani 1 1 d .
O4 O 0.7567(7) 0.3610(6) 0.7554(2) 0.038(3) Uani 1 1 d .
O5 O 0.9149(7) 0.3576(7) 0.7311(2) 0.043(3) Uani 1 1 d .
O6 O 0.9242(8) 0.1572(9) 0.7479(3) 0.061(3) Uani 1 1 d .
O7 O 0.7689(9) -0.0134(8) 0.7235(2) 0.053(3) Uani 1 1 d .
O8 O 0.7646(8) 0.0057(8) 0.7808(2) 0.054(3) Uani 1 1 d .
O9 O 0.6453(8) 0.0206(7) 0.7469(2) 0.047(3) Uani 1 1 d .
O10 O 0.7148(10) -0.1819(9) 0.7596(3) 0.067(4) Uani 1 1 d .
O11 O 0.4760(9) -0.3446(8) 0.7572(2) 0.059(3) Uani 1 1 d .
O12 O 0.4358(5) -0.1284(11) 0.7500 0.052(4) Uani 1 2 d S
O13 O 0.3516(8) -0.2841(7) 0.7790(2) 0.047(3) Uani 1 1 d .
O14 O 0.5927(8) 0.1854(17) 0.7500 0.096(7) Uiso 1 2 d S
O15 O 0.7390(11) 0.0346(10) 0.8431(3) 0.084(4) Uiso 1 1 d .
O16 O 0.7548(11) 0.9765(11) 0.6587(4) 0.020(4) Uiso 0.50 1 d P
O17 O 0.911(2) 0.2655(19) 0.6167(7) 0.052(8) Uiso 0.40 1 d P
O17' O 0.952(2) 0.279(2) 0.6371(8) 0.039(8) Uiso 0.30 1 d P
O18 O 0.678(2) -0.118(2) 0.8802(8) 0.043(8) Uiso 0.30 1 d P
O19' O 0.938(3) 0.117(2) 0.6426(8) 0.045(9) Uiso 0.30 1 d P
O19 O 0.848(3) 0.114(3) 0.6124(9) 0.057(10) Uiso 0.30 1 d P
O20 O 0.936(3) -0.019(4) 0.7212(11) 0.041(13) Uiso 0.20 1 d P
O21 O 1.0482(9) 0.0965(18) 0.7500 0.084(8) Uiso 0.80 2 d SP
O22 O 1.0000 0.5947(15) 0.6667 0.092(7) Uani 1 2 d S
O23 O 1.084(3) 0.585(3) 0.6738(8) 0.108(11) Uiso 0.50 1 d P
O24 O 0.983(4) 0.620(4) 0.6976(13) 0.088(15) Uiso 0.30 1 d P
K1 K 0.7770(9) 0.3000(9) 0.6341(3) 0.106(4) Uiso 0.50 1 d P
C1 C 0.5731(12) 0.0244(11) 0.7486(4) 0.043(4) Uiso 1 1 d .
C2 C 0.4795(7) -0.0409(15) 0.7500 0.033(5) Uiso 1 2 d S
C3 C 0.5472(8) 0.0944(15) 0.7500 0.062(8) Uani 1 2 d S
C4 C 0.4581(15) 0.4260(13) 0.6677(4) 0.058(5) Uani 1 1 d .
C5 C 0.5487(15) 0.5381(15) 0.7115(4) 0.064(5) Uani 1 1 d .
C6 C 0.3784(14) 0.4568(16) 0.7128(4) 0.069(6) Uani 1 1 d .
C7 C 0.4641(14) 0.5789(14) 0.6720(5) 0.067(5) Uiso 1 1 d .
N1 N 0.4657(11) 0.5022(11) 0.6915(3) 0.056(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 '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
O2 Mo1 O3 105.1(6) . .
O2 Mo1 O1 110.7(5) . .
O3 Mo1 O1 99.1(5) . .
O2 Mo1 O4 107.2(5) . 6_656
O3 Mo1 O4 104.4(5) . 6_656
O1 Mo1 O4 127.6(4) . 6_656
O2 Mo1 O4 91.0(4) . .
O3 Mo1 O4 163.3(5) . .
O1 Mo1 O4 70.6(4) . .
O4 Mo1 O4 74.0(4) 6_656 .
O2 Mo1 K1 96.5(4) . .
O3 Mo1 K1 69.0(4) . .
O1 Mo1 K1 37.8(3) . .
O4 Mo1 K1 156.3(4) 6_656 .
O4 Mo1 K1 105.6(3) . .
O5 Mo2 O1 106.7(5) . .
O5 Mo2 O4 97.9(4) . .
O1 Mo2 O4 73.7(4) . .
O5 Mo2 S4 102.8(4) . .
O1 Mo2 S4 82.9(3) . .
O4 Mo2 S4 152.3(3) . .
O5 Mo2 S3 106.0(4) . .
O1 Mo2 S3 144.7(3) . .
O4 Mo2 S3 89.0(3) . .
S4 Mo2 S3 102.50(15) . .
O5 Mo2 Mo3 101.9(4) . .
O1 Mo2 Mo3 130.8(3) . .
O4 Mo2 Mo3 140.2(3) . .
S4 Mo2 Mo3 51.90(11) . .
S3 Mo2 Mo3 52.45(11) . .
O6 Mo3 O7 99.8(5) . .
O6 Mo3 O8 100.5(5) . .
O7 Mo3 O8 69.5(4) . .
O6 Mo3 S4 103.6(4) . .
O7 Mo3 S4 87.4(3) . .
O8 Mo3 S4 149.1(3) . .
O6 Mo3 S3 103.2(4) . .
O7 Mo3 S3 151.9(3) . .
O8 Mo3 S3 90.6(3) . .
S4 Mo3 S3 102.35(15) . .
O6 Mo3 O9 167.4(5) . .
O7 Mo3 O9 70.4(4) . .
O8 Mo3 O9 69.0(4) . .
S4 Mo3 O9 84.4(3) . .
S3 Mo3 O9 84.3(3) . .
O6 Mo3 Mo2 100.2(4) . .
O7 Mo3 Mo2 137.9(3) . .
O8 Mo3 Mo2 140.8(3) . .
S4 Mo3 Mo2 51.88(11) . .
S3 Mo3 Mo2 52.31(10) . .
O9 Mo3 Mo2 92.4(3) . .
O10 Mo4 O7 100.1(6) . .
O10 Mo4 O8 101.7(6) . .
O7 Mo4 O8 70.1(4) . .
O10 Mo4 S1 102.7(4) . .
O7 Mo4 S1 87.1(3) . .
O8 Mo4 S1 149.0(3) . .
O10 Mo4 S2 103.3(4) . .
O7 Mo4 S2 151.8(3) . .
O8 Mo4 S2 89.7(3) . .
S1 Mo4 S2 102.76(18) . .
O10 Mo4 O9 166.1(6) . .
O7 Mo4 O9 68.6(4) . .
O8 Mo4 O9 67.4(4) . .
S1 Mo4 O9 85.2(2) . .
S2 Mo4 O9 85.7(3) . .
O10 Mo4 Mo5 101.0(5) . .
O7 Mo4 Mo5 137.1(3) . .
O8 Mo4 Mo5 139.3(3) . .
S1 Mo4 Mo5 52.01(12) . .
S2 Mo4 Mo5 52.18(12) . .
O9 Mo4 Mo5 92.9(3) . .
O11 Mo5 O13 100.0(5) . 6_656
O11 Mo5 O13 96.7(5) . .
O13 Mo5 O13 69.5(4) 6_656 .
O11 Mo5 S1 102.2(4) . .
O13 Mo5 S1 88.1(3) 6_656 .
O13 Mo5 S1 152.9(3) . .
O11 Mo5 O12 165.1(5) . .
O13 Mo5 O12 69.8(4) 6_656 .
O13 Mo5 O12 69.7(4) . .
S1 Mo5 O12 88.7(2) . .
O11 Mo5 S2 104.7(4) . .
O13 Mo5 S2 150.1(3) 6_656 .
O13 Mo5 S2 91.0(3) . .
S1 Mo5 S2 102.63(17) . .
O12 Mo5 S2 82.5(2) . .
O11 Mo5 Mo4 101.7(5) . .
O13 Mo5 Mo4 137.5(3) 6_656 .
O13 Mo5 Mo4 142.0(3) . .
S1 Mo5 Mo4 51.77(12) . .
O12 Mo5 Mo4 93.1(3) . .
S2 Mo5 Mo4 52.29(13) . .
O11 Mo5 K1 49.7(5) . 10
O13 Mo5 K1 84.2(3) 6_656 10
O13 Mo5 K1 47.2(4) . 10
S1 Mo5 K1 148.4(2) . 10
O12 Mo5 K1 116.8(3) . 10
S2 Mo5 K1 99.2(2) . 10
Mo4 Mo5 K1 136.93(19) . 10
Mo4 S1 Mo5 76.23(12) . .
Mo5 S2 Mo4 75.53(13) . .
Mo2 S3 Mo3 75.25(12) . .
Mo2 S4 Mo3 76.22(12) . .
Mo2 S4 K1 90.0(2) . .
Mo3 S4 K1 165.4(3) . .
Mo1 O1 Mo2 118.4(4) . .
Mo1 O1 K1 118.3(5) . .
Mo2 O1 K1 119.7(5) . .
Mo1 O4 Mo2 146.4(5) 6_656 .
Mo1 O4 Mo1 104.5(4) 6_656 .
Mo2 O4 Mo1 97.2(3) . .
Mo4 O7 Mo3 103.7(4) . .
Mo4 O8 Mo3 103.0(4) . .
C1 O9 Mo3 142.9(11) . .
C1 O9 Mo4 130.0(11) . .
Mo3 O9 Mo4 86.0(4) . .
Mo5 O11 K1 106.6(6) . 10
C2 O12 Mo5 135.3(3) . 6_656
C2 O12 Mo5 135.3(3) . .
Mo5 O12 Mo5 89.5(5) 6_656 .
Mo5 O13 Mo5 101.3(4) 6_656 .
Mo5 O13 K1 128.7(5) 6_656 10
Mo5 O13 K1 101.8(5) . 10
O17' O17 K1 105(3) . .
O17 O17' K1 56(2) . .
O24 O22 O24 134(5) . 8_766
O24 O22 O23 101(3) . .
O24 O22 O23 105(3) 8_766 .
O24 O22 O23 105(3) . 8_766
O24 O22 O23 101(3) 8_766 8_766
O23 O22 O23 110(3) . 8_766
O22 O23 K1 166(2) . 8_766
O17 K1 O1 121.8(8) . .
O17 K1 O13 146.6(8) . 11_554
O1 K1 O13 91.5(5) . 11_554
O17 K1 O17' 18.9(7) . .
O1 K1 O17' 103.8(8) . .
O13 K1 O17' 162.2(8) 11_554 .
O17 K1 O23 94.0(10) . 8_766
O1 K1 O23 72.5(7) . 8_766
O13 K1 O23 93.5(8) 11_554 8_766
O17' K1 O23 82.6(10) . 8_766
O17 K1 O11 102.2(7) . 11_554
O1 K1 O11 116.7(5) . 11_554
O13 K1 O11 54.7(4) 11_554 11_554
O17' K1 O11 109.1(8) . 11_554
O23 K1 O11 60.5(7) 8_766 11_554
O17 K1 C6 89.2(8) . 8_656
O1 K1 C6 98.0(5) . 8_656
O13 K1 C6 88.9(6) 11_554 8_656
O17' K1 C6 97.9(8) . 8_656
O23 K1 C6 170.2(8) 8_766 8_656
O11 K1 C6 127.8(5) 11_554 8_656
O17 K1 S4 76.1(7) . .
O1 K1 S4 53.0(3) . .
O13 K1 S4 134.0(5) 11_554 .
O17' K1 S4 63.8(7) . .
O23 K1 S4 100.4(7) 8_766 .
O11 K1 S4 160.9(5) 11_554 .
C6 K1 S4 71.3(4) 8_656 .
O17 K1 Mo1 142.4(7) . .
O1 K1 Mo1 23.9(2) . .
O13 K1 Mo1 69.5(3) 11_554 .
O17' K1 Mo1 123.5(7) . .
O23 K1 Mo1 66.2(7) 8_766 .
O11 K1 Mo1 95.2(4) 11_554 .
C6 K1 Mo1 106.0(5) 8_656 .
S4 K1 Mo1 76.6(2) . .
O17 K1 Mo5 123.6(7) . 11_554
O1 K1 Mo5 106.3(4) . 11_554
O13 K1 Mo5 31.0(3) 11_554 11_554
O17' K1 Mo5 132.7(7) . 11_554
O23 K1 Mo5 72.8(7) 8_766 11_554
O11 K1 Mo5 23.7(2) 11_554 11_554
C6 K1 Mo5 112.9(5) 8_656 11_554
S4 K1 Mo5 158.9(4) . 11_554
Mo1 K1 Mo5 82.4(2) . 11_554
O17 K1 K1 80.2(7) . 3_666
O1 K1 K1 152.8(6) . 3_666
O13 K1 K1 69.0(3) 11_554 3_666
O17' K1 K1 99.1(7) . 3_666
O23 K1 K1 125.6(8) 8_766 3_666
O11 K1 K1 68.0(3) 11_554 3_666
C6 K1 K1 64.1(4) 8_656 3_666
S4 K1 K1 129.3(4) . 3_666
Mo1 K1 K1 137.4(3) . 3_666
Mo5 K1 K1 66.7(2) 11_554 3_666
O9 C1 C2 134.6(16) . .
O9 C1 C3 137.7(16) . .
C2 C1 C3 87.7(13) . .
O9 C1 C1 177.5(10) . 6_656
C2 C1 C1 42.9(9) . 6_656
C3 C1 C1 44.9(9) . 6_656
O12 C2 C1 132.9(9) . .
O12 C2 C1 132.9(9) . 6_656
C1 C2 C1 94.2(19) . 6_656
O12 C2 C3 180.0(18) . .
C1 C2 C3 47.1(9) . .
C1 C2 C3 47.1(9) 6_656 .
O14 C3 C1 134.9(9) . .
O14 C3 C1 134.9(9) . 6_656
C1 C3 C1 90.3(18) . 6_656
O14 C3 C2 180.0(19) . .
C1 C3 C2 45.1(9) . .
C1 C3 C2 45.1(9) 6_656 .
N1 C6 K1 116.2(11) . 8_666
C5 N1 C7 111.6(15) . .
C5 N1 C6 110.3(13) . .
C7 N1 C6 108.0(14) . .
C5 N1 C4 111.5(14) . .
C7 N1 C4 108.5(12) . .
C6 N1 C4 106.9(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.700(11) .
Mo1 O3 1.700(10) .
Mo1 O1 1.843(10) .
Mo1 O4 1.864(9) 6_656
Mo1 O4 2.365(9) .
Mo1 K1 4.006(12) .
Mo2 O5 1.681(10) .
Mo2 O1 2.042(10) .
Mo2 O4 2.076(10) .
Mo2 S4 2.302(4) .
Mo2 S3 2.325(4) .
Mo2 Mo3 2.841(2) .
Mo3 O6 1.681(12) .
Mo3 O7 2.098(11) .
Mo3 O8 2.112(11) .
Mo3 S4 2.302(4) .
Mo3 S3 2.329(4) .
Mo3 O9 2.364(11) .
Mo4 O10 1.677(12) .
Mo4 O7 2.086(11) .
Mo4 O8 2.092(12) .
Mo4 S1 2.309(5) .
Mo4 S2 2.333(5) .
Mo4 O9 2.460(12) .
Mo4 Mo5 2.856(2) .
Mo5 O11 1.692(11) .
Mo5 O13 2.118(11) 6_656
Mo5 O13 2.122(11) .
Mo5 S1 2.317(4) .
Mo5 O12 2.329(11) .
Mo5 S2 2.330(5) .
Mo5 K1 4.028(13) 10
S4 K1 3.508(13) .
O1 K1 2.788(15) .
O4 Mo1 1.864(9) 6_656
O9 C1 1.237(19) .
O11 K1 3.204(18) 10
O12 C2 1.26(2) .
O12 Mo5 2.329(11) 6_656
O13 Mo5 2.118(11) 6_656
O13 K1 3.017(17) 10
O14 C3 1.31(3) .
O17 O17' 1.04(4) .
O17 K1 2.67(3) .
O17' K1 3.10(4) .
O22 O24 1.42(5) .
O22 O24 1.42(5) 8_766
O22 O23 1.52(4) .
O22 O23 1.52(4) 8_766
O23 K1 3.14(4) 8_766
K1 O13 3.017(17) 11_554
K1 O23 3.14(4) 8_766
K1 O11 3.204(17) 11_554
K1 C6 3.33(2) 8_656
K1 Mo5 4.028(13) 11_554
K1 K1 4.40(2) 3_666
C1 C2 1.38(2) .
C1 C3 1.43(2) .
C1 C1 2.03(3) 6_656
C2 C1 1.38(2) 6_656
C2 C3 1.95(3) .
C3 C1 1.43(2) 6_656
C4 N1 1.56(2) .
C5 N1 1.46(2) .
C6 N1 1.54(2) .
C6 K1 3.33(2) 8_666
C7 N1 1.52(2) .
