#------------------------------------------------------------------------------
#$Date: 2017-11-29 11:41:30 +0200 (Wed, 29 Nov 2017) $
#$Revision: 203774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/83/1548311.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_1548311
loop_
_publ_author_name
'Hong-Ying Zang'
'Andreu Ruiz de la Oliva'
'Haralampos N. Miras'
'De-Liang Long'
'Roy T. McBurney'
'Leroy Cronin'
_publ_section_title
;
 Discovery of gigantic molecular nanostructures using a flow reaction
 array as a search engine
;
_journal_name_full               'Nature Communications'
_journal_page_first              3715
_journal_paper_doi               10.1038/ncomms4715
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C9 H56 K Mo10 N O42 S10'
_chemical_formula_weight         2169.65
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.7146(12)
_cell_length_b                   23.7146(12)
_cell_length_c                   19.1834(11)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.25
_cell_volume                     9343.0(9)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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 CCD'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67218
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.7589
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6312
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.13
_refine_ls_extinction_coef       0.000120(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+41.0296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                5668
_reflns_number_total             6312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms4715-s3.cif
_cod_data_source_block           hz3551
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               1548311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
Mo1 Mo 0.207951(16) 0.112004(16) 0.335883(17) 0.01455(9) Uani 1 1 d . . .
Mo2 Mo 0.244859(16) 0.190743(16) 0.453843(17) 0.01397(9) Uani 1 1 d . . .
Mo3 Mo 0.306512(16) 0.340474(16) 0.515686(18) 0.01539(9) Uani 1 1 d . . .
Mo4 Mo 0.352731(16) 0.467599(16) 0.468466(18) 0.01597(9) Uani 1 1 d . . .
Mo5 Mo 0.377896(16) 0.547673(16) 0.322179(17) 0.01407(9) Uani 1 1 d . . .
S1 S 0.15291(5) 0.15870(5) 0.38676(5) 0.0174(2) Uani 1 1 d . . .
S2 S 0.31127(5) 0.17115(5) 0.38204(5) 0.0173(2) Uani 1 1 d . . .
S3 S 0.24595(5) 0.38637(5) 0.47901(5) 0.0186(2) Uani 1 1 d . . .
S4 S 0.40977(5) 0.41228(5) 0.47377(5) 0.0190(2) Uani 1 1 d . . .
S5 S 0.28818(6) 0.51402(6) 0.2500 0.0154(3) Uani 1 2 d S . .
S6 S 0.45767(7) 0.55194(7) 0.2500 0.0192(3) Uani 1 2 d S . .
K1 K 0.3333 0.6667 0.2500 0.0172(4) Uani 1 6 d S . .
K2 K 0.76436(9) 0.36103(8) 0.2500 0.0234(4) Uani 0.67 2 d SP . .
O1 O 0.25256(19) 0.09889(19) 0.2500 0.0181(8) Uani 1 2 d S . .
O2 O 0.14605(19) 0.09053(18) 0.2500 0.0166(8) Uani 1 2 d S . .
O3 O 0.17492(14) 0.03855(14) 0.37348(16) 0.0226(6) Uani 1 1 d . . .
O4 O 0.22303(14) 0.13255(13) 0.51470(15) 0.0203(6) Uani 1 1 d . . .
O5 O 0.22172(13) 0.25390(13) 0.50205(15) 0.0166(6) Uani 1 1 d . . .
O6 O 0.32817(13) 0.26783(13) 0.49651(14) 0.0166(6) Uani 1 1 d . . .
O7 O 0.31360(14) 0.35170(14) 0.60209(16) 0.0237(6) Uani 1 1 d . . .
O8 O 0.36888(15) 0.50836(14) 0.54454(16) 0.0240(6) Uani 1 1 d . . .
O9 O 0.31546(13) 0.51233(13) 0.40715(14) 0.0171(6) Uani 1 1 d . . .
O10 O 0.42608(13) 0.53244(13) 0.40341(14) 0.0176(6) Uani 1 1 d . . .
O11 O 0.40257(13) 0.62735(13) 0.33441(15) 0.0190(6) Uani 1 1 d . . .
O12 O 0.33802(13) 0.43088(13) 0.32836(14) 0.0169(6) Uani 1 1 d . . .
O13 O 0.25069(18) 0.21281(18) 0.2500 0.0168(8) Uani 1 2 d S . .
O14 O 0.28714(13) 0.29735(13) 0.37426(15) 0.0176(6) Uani 1 1 d . . .
O16 O 0.18934(15) 0.47374(15) 0.40077(18) 0.0299(7) Uani 1 1 d . . .
O17 O 0.45016(14) 0.29662(15) 0.45620(17) 0.0260(7) Uani 1 1 d . . .
O18 O 0.53160(15) 0.52085(17) 0.37221(17) 0.0312(7) Uani 1 1 d . . .
O21 O 0.3907(2) 0.4462(3) 0.7500 0.0450(13) Uani 1 2 d S . .
O22 O 0.25791(19) 0.46743(19) 0.6404(2) 0.0493(10) Uani 1 1 d . . .
O23 O 0.3768(3) 0.1249(3) 0.2500 0.0553(16) Uani 1 2 d S . .
O24 O 0.4948(2) 0.6087(2) 0.6478(3) 0.0632(13) Uani 1 1 d . . .
O25 O 0.0515(3) 0.1234(3) 0.2500 0.069(2) Uani 1 2 d S . .
O26 O 0.5849(4) 0.7103(4) 0.7500 0.055(2) Uiso 0.70 2 d SP . .
O27 O 0.8310(7) 0.4016(7) 0.2500 0.033(3) Uiso 0.33 2 d SP . .
O28 O 0.7190(8) 0.2824(8) 0.2500 0.039(4) Uiso 0.33 2 d SP . .
O29 O 0.2229(3) -0.1020(3) 0.2500 0.0524(16) Uani 0.67 2 d SP . .
O30 O 0.3333 0.6667 0.5295(3) 0.0326(14) Uani 0.50 3 d SP . .
O31 O 0.3967(5) 0.6700(5) 0.5447(6) 0.023(2) Uiso 0.33 1 d P . .
O32 O 0.3333 0.6667 0.4510(10) 0.064(5) Uiso 0.50 3 d SP . .
O33 O 0.76436(9) 0.36103(8) 0.2500 0.0234(4) Uani 0.33 2 d SP . .
N1 N 0.2229(3) -0.1020(3) 0.2500 0.0524(16) Uani 0.33 2 d SPD . .
N2 N 0.3333 0.6667 0.5295(3) 0.0326(14) Uani 0.50 3 d SP . .
N3 N 0.0000 0.0000 0.5000 0.0178(17) Uani 1 6 d S . .
C1 C 0.31932(18) 0.38307(19) 0.2884(2) 0.0165(8) Uani 1 1 d . . .
C2 C 0.29309(18) 0.31514(19) 0.3125(2) 0.0158(8) Uani 1 1 d . . .
C3 C 0.2756(3) 0.2731(3) 0.2500 0.0155(11) Uani 1 2 d S . .
C4 C 0.2898(4) -0.0961(5) 0.2500 0.023(2) Uani 0.60 2 d SPD . .
C5 C 0.1878(4) -0.1386(4) 0.3139(4) 0.0219(18) Uani 0.50 1 d PD . .
C6 C 0.2336(5) -0.0344(5) 0.2500 0.029(2) Uiso 0.60 2 d SP . .
C7 C 0.3855(10) 0.6666(10) 0.5742(12) 0.016(4) Uiso 0.20 1 d P . .
C8 C 0.362(2) 0.662(2) 0.457(2) 0.019(8) Uiso 0.10 1 d P . .
C9 C 0.0000 0.0000 0.4203(9) 0.026(4) Uiso 0.45 3 d SP . .
C10 C -0.0021(5) 0.0585(4) 0.4749(5) 0.0195(19) Uiso 0.45 1 d P . .
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'
K K 0.2009 0.2494 '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
O3 Mo1 O1 101.27(15) . .
O3 Mo1 O2 100.34(14) . .
O1 Mo1 O2 71.64(12) . .
O3 Mo1 S2 105.63(11) . .
O1 Mo1 S2 85.95(10) . .
O2 Mo1 S2 148.52(9) . .
O3 Mo1 S1 103.56(11) . .
O1 Mo1 S1 149.91(9) . .
O2 Mo1 S1 87.34(10) . .
S2 Mo1 S1 103.27(4) . .
O3 Mo1 Mo2 100.05(10) . .
O1 Mo1 Mo2 137.53(11) . .
O2 Mo1 Mo2 138.64(10) . .
S2 Mo1 Mo2 52.94(3) . .
S1 Mo1 Mo2 52.96(3) . .
O4 Mo2 O5 101.61(12) . .
O4 Mo2 O6 102.49(13) . .
O5 Mo2 O6 70.35(11) . .
O4 Mo2 S2 102.14(10) . .
O5 Mo2 S2 150.85(8) . .
O6 Mo2 S2 88.16(8) . .
O4 Mo2 S1 105.35(10) . .
O5 Mo2 S1 86.46(8) . .
O6 Mo2 S1 146.77(8) . .
S2 Mo2 S1 103.20(4) . .
O4 Mo2 Mo1 98.60(10) . .
O5 Mo2 Mo1 138.27(8) . .
O6 Mo2 Mo1 138.92(8) . .
S2 Mo2 Mo1 52.89(3) . .
S1 Mo2 Mo1 52.94(3) . .
O7 Mo3 O5 104.83(13) . .
O7 Mo3 O6 105.21(13) . .
O5 Mo3 O6 70.71(10) . .
O7 Mo3 S3 105.31(11) . .
O5 Mo3 S3 84.44(8) . .
O6 Mo3 S3 144.58(8) . .
O7 Mo3 S4 103.97(11) . .
O5 Mo3 S4 147.02(8) . .
O6 Mo3 S4 86.50(8) . .
S3 Mo3 S4 103.07(4) . .
O7 Mo3 Mo4 101.27(10) . .
O5 Mo3 Mo4 134.33(8) . .
O6 Mo3 Mo4 135.76(8) . .
S3 Mo3 Mo4 52.56(3) . .
S4 Mo3 Mo4 52.73(3) . .
O8 Mo4 O9 103.45(13) . .
O8 Mo4 O10 103.34(13) . .
O9 Mo4 O10 71.93(11) . .
O8 Mo4 S3 104.10(11) . .
O9 Mo4 S3 84.55(8) . .
O10 Mo4 S3 147.25(8) . .
O8 Mo4 S4 104.94(11) . .
O9 Mo4 S4 147.47(8) . .
O10 Mo4 S4 86.28(8) . .
S3 Mo4 S4 103.46(4) . .
O8 Mo4 Mo3 101.08(10) . .
O9 Mo4 Mo3 134.77(8) . .
O10 Mo4 Mo3 136.77(8) . .
S3 Mo4 Mo3 52.69(3) . .
S4 Mo4 Mo3 52.99(3) . .
O11 Mo5 O10 100.24(12) . .
O11 Mo5 O9 96.92(12) . .
O10 Mo5 O9 71.50(11) . .
O11 Mo5 S6 102.49(10) . .
O10 Mo5 S6 86.98(8) . .
O9 Mo5 S6 153.27(8) . .
O11 Mo5 S5 102.27(10) . .
O10 Mo5 S5 151.80(8) . .
O9 Mo5 S5 89.05(8) . .
S6 Mo5 S5 104.35(3) . .
O11 Mo5 O12 169.05(12) . .
O10 Mo5 O12 72.52(10) . .
O9 Mo5 O12 73.17(10) . .
S6 Mo5 O12 85.58(7) . .
S5 Mo5 O12 82.55(7) . .
O11 Mo5 Mo5 97.97(10) . 10_556
O10 Mo5 Mo5 138.89(8) . 10_556
O9 Mo5 Mo5 141.73(8) . 10_556
S6 Mo5 Mo5 53.09(2) . 10_556
S5 Mo5 Mo5 53.36(2) . 10_556
O12 Mo5 Mo5 92.79(7) . 10_556
O11 Mo5 K1 43.85(9) . .
O10 Mo5 K1 143.15(8) . .
O9 Mo5 K1 100.47(7) . .
S6 Mo5 K1 106.25(3) . .
S5 Mo5 K1 58.80(3) . .
O12 Mo5 K1 141.16(6) . .
Mo5 Mo5 K1 68.263(5) 10_556 .
Mo1 S1 Mo2 74.10(3) . .
Mo1 S2 Mo2 74.16(3) . .
Mo4 S3 Mo3 74.75(3) . .
Mo4 S4 Mo3 74.27(3) . .
Mo5 S5 Mo5 73.28(4) . 10_556
Mo5 S5 K1 83.17(4) . .
Mo5 S5 K1 83.17(4) 10_556 .
Mo5 S6 Mo5 73.83(4) 10_556 .
O11 K1 O11 71.31(12) 2_665 11_666
O11 K1 O11 132.05(4) 2_665 12_566
O11 K1 O11 89.45(8) 11_666 12_566
O11 K1 O11 89.45(8) 2_665 3_565
O11 K1 O11 132.05(4) 11_666 3_565
O11 K1 O11 71.30(12) 12_566 3_565
O11 K1 O11 89.45(8) 2_665 .
O11 K1 O11 132.06(4) 11_666 .
O11 K1 O11 132.06(4) 12_566 .
O11 K1 O11 89.45(8) 3_565 .
O11 K1 O11 132.06(4) 2_665 10_556
O11 K1 O11 89.45(8) 11_666 10_556
O11 K1 O11 89.45(8) 12_566 10_556
O11 K1 O11 132.06(4) 3_565 10_556
O11 K1 O11 71.31(12) . 10_556
O11 K1 S5 69.31(6) 2_665 3_565
O11 K1 S5 69.31(6) 11_666 3_565
O11 K1 S5 62.80(6) 12_566 3_565
O11 K1 S5 62.80(6) 3_565 3_565
O11 K1 S5 144.13(6) . 3_565
O11 K1 S5 144.13(6) 10_556 3_565
O11 K1 S5 144.13(6) 2_665 .
O11 K1 S5 144.13(6) 11_666 .
O11 K1 S5 69.31(6) 12_566 .
O11 K1 S5 69.31(6) 3_565 .
O11 K1 S5 62.80(6) . .
O11 K1 S5 62.80(6) 10_556 .
S5 K1 S5 120.0 3_565 .
O11 K1 S5 62.81(6) 2_665 2_665
O11 K1 S5 62.81(6) 11_666 2_665
O11 K1 S5 144.13(6) 12_566 2_665
O11 K1 S5 144.13(6) 3_565 2_665
O11 K1 S5 69.31(6) . 2_665
O11 K1 S5 69.31(6) 10_556 2_665
S5 K1 S5 120.003(1) 3_565 2_665
S5 K1 S5 120.0 . 2_665
O11 K1 Mo5 107.33(6) 2_665 12_566
O11 K1 Mo5 82.31(6) 11_666 12_566
O11 K1 Mo5 24.95(6) 12_566 12_566
O11 K1 Mo5 61.64(6) 3_565 12_566
O11 K1 Mo5 145.55(6) . 12_566
O11 K1 Mo5 113.13(6) 10_556 12_566
S5 K1 Mo5 38.037(19) 3_565 12_566
S5 K1 Mo5 88.13(2) . 12_566
S5 K1 Mo5 145.115(19) 2_665 12_566
O11 K1 Mo5 82.31(6) 2_665 3_565
O11 K1 Mo5 107.33(6) 11_666 3_565
O11 K1 Mo5 61.64(6) 12_566 3_565
O11 K1 Mo5 24.95(6) 3_565 3_565
O11 K1 Mo5 113.13(6) . 3_565
O11 K1 Mo5 145.55(6) 10_556 3_565
S5 K1 Mo5 38.037(19) 3_565 3_565
S5 K1 Mo5 88.13(2) . 3_565
S5 K1 Mo5 145.115(19) 2_665 3_565
Mo5 K1 Mo5 43.475(11) 12_566 3_565
O11 K1 Mo5 145.55(6) 2_665 10_556
O11 K1 Mo5 113.14(6) 11_666 10_556
O11 K1 Mo5 82.31(6) 12_566 10_556
O11 K1 Mo5 107.34(6) 3_565 10_556
O11 K1 Mo5 61.64(6) . 10_556
O11 K1 Mo5 24.95(6) 10_556 10_556
S5 K1 Mo5 145.112(19) 3_565 10_556
S5 K1 Mo5 38.036(19) . 10_556
S5 K1 Mo5 88.13(2) 2_665 10_556
Mo5 K1 Mo5 107.113(6) 12_566 10_556
Mo5 K1 Mo5 124.651(2) 3_565 10_556
O27 K2 O28 132.2(8) . .
O27 K2 O28 105.1(7) . 2_655
O28 K2 O28 122.7(8) . 2_655
O27 K2 K2 128.8(6) . 2_655
O28 K2 K2 99.0(6) . 2_655
O28 K2 K2 23.7(4) 2_655 2_655
O27 K2 K2 171.2(6) . 3_665
O28 K2 K2 39.0(6) . 3_665
O28 K2 K2 83.7(4) 2_655 3_665
K2 K2 K2 60.0 2_655 3_665
Mo1 O1 Mo1 105.94(17) . 10_556
Mo1 O2 Mo1 103.83(17) . 10_556
Mo3 O5 Mo2 107.57(12) . .
Mo3 O6 Mo2 106.34(12) . .
Mo4 O9 Mo5 104.69(12) . .
Mo4 O10 Mo5 104.59(12) . .
Mo5 O11 K1 111.20(13) . .
C1 O12 Mo5 139.4(3) . .
K2 O28 K2 117.3(8) . 3_665
C6 O29 C5 111.7(5) . 10_556
C6 O29 C5 111.7(5) . .
C5 O29 C5 110.4(8) 10_556 .
C6 O29 C4 107.0(7) . .
C5 O29 C4 107.9(5) 10_556 .
C5 O29 C4 107.9(5) . .
O31 O30 O31 116.3(3) 2_665 .
O31 O30 O31 116.3(3) 2_665 3_565
O31 O30 O31 116.3(3) . 3_565
O31 O30 O32 101.3(5) 2_665 .
O31 O30 O32 101.3(5) . .
O31 O30 O32 101.3(5) 3_565 .
O31 O30 C7 104.9(11) 2_665 3_565
O31 O30 C7 108.9(10) . 3_565
O31 O30 C7 23.6(8) 3_565 3_565
O32 O30 C7 124.7(10) . 3_565
O31 O30 C7 23.6(8) 2_665 2_665
O31 O30 C7 104.9(11) . 2_665
O31 O30 C7 108.9(10) 3_565 2_665
O32 O30 C7 124.7(9) . 2_665
C7 O30 C7 90.7(13) 3_565 2_665
O31 O30 C7 108.9(10) 2_665 .
O31 O30 C7 23.6(8) . .
O31 O30 C7 104.9(11) 3_565 .
O32 O30 C7 124.7(10) . .
C7 O30 C7 90.7(13) 3_565 .
C7 O30 C7 90.7(13) 2_665 .
O31 O30 C8 73.4(16) 2_665 2_665
O31 O30 C8 109.0(16) . 2_665
O31 O30 C8 118.4(16) 3_565 2_665
O32 O30 C8 28.3(16) . 2_665
C7 O30 C8 137.8(18) 3_565 2_665
C7 O30 C8 96.6(18) 2_665 2_665
C7 O30 C8 130.4(18) . 2_665
O31 O30 C8 118.4(16) 2_665 .
O31 O30 C8 73.4(16) . .
O31 O30 C8 109.0(16) 3_565 .
O32 O30 C8 28.3(16) . .
C7 O30 C8 130.4(18) 3_565 .
C7 O30 C8 137.8(17) 2_665 .
C7 O30 C8 96.6(18) . .
C8 O30 C8 49(3) 2_665 .
O31 O30 C8 109.0(16) 2_665 3_565
O31 O30 C8 118.4(16) . 3_565
O31 O30 C8 73.4(16) 3_565 3_565
O32 O30 C8 28.3(16) . 3_565
C7 O30 C8 96.6(18) 3_565 3_565
C7 O30 C8 130.4(18) 2_665 3_565
C7 O30 C8 137.8(17) . 3_565
C8 O30 C8 49(3) 2_665 3_565
C8 O30 C8 49(3) . 3_565
C7 O31 O30 79(2) . .
C7 O31 C8 133(3) . .
O30 O31 C8 55.3(14) . .
C8 O32 C8 117(2) 2_665 3_565
C8 O32 C8 117(2) 2_665 .
C8 O32 C8 117(2) 3_565 .
C8 O32 O30 81(4) 2_665 .
C8 O32 O30 81(4) 3_565 .
C8 O32 O30 81(4) . .
C10 N3 C10 110.1(3) 9_556 8_556
C10 N3 C10 179.993(2) 9_556 3
C10 N3 C10 69.9(3) 8_556 3
C10 N3 C10 69.9(3) 9_556 2
C10 N3 C10 179.990(2) 8_556 2
C10 N3 C10 110.1(3) 3 2
C10 N3 C10 69.9(3) 9_556 .
C10 N3 C10 69.9(3) 8_556 .
C10 N3 C10 110.1(3) 3 .
C10 N3 C10 110.1(3) 2 .
C10 N3 C10 110.1(3) 9_556 7_556
C10 N3 C10 110.1(3) 8_556 7_556
C10 N3 C10 69.9(3) 3 7_556
C10 N3 C10 69.9(3) 2 7_556
C10 N3 C10 179.996(1) . 7_556
C10 N3 C9 108.8(3) 9_556 .
C10 N3 C9 108.8(3) 8_556 .
C10 N3 C9 71.2(3) 3 .
C10 N3 C9 71.2(3) 2 .
C10 N3 C9 71.2(3) . .
C10 N3 C9 108.8(3) 7_556 .
C10 N3 C9 71.2(3) 9_556 7_556
C10 N3 C9 71.2(3) 8_556 7_556
C10 N3 C9 108.8(3) 3 7_556
C10 N3 C9 108.8(3) 2 7_556
C10 N3 C9 108.8(3) . 7_556
C10 N3 C9 71.2(3) 7_556 7_556
C9 N3 C9 180.0 . 7_556
O12 C1 C1 127.7(2) . 10_556
O12 C1 C2 124.1(4) . .
C1 C1 C2 108.2(2) 10_556 .
O14 C2 C3 126.8(4) . .
O14 C2 C1 125.6(4) . .
C3 C2 C1 107.7(3) . .
O13 C3 C2 125.8(2) . 10_556
O13 C3 C2 125.9(2) . .
C2 C3 C2 108.3(5) 10_556 .
O31 C7 O30 77(2) . .
O32 C8 C8 31.3(10) . 2_665
O32 C8 C8 31.3(11) . 3_565
C8 C8 C8 60.00(2) 2_665 3_565
O32 C8 O30 71(4) . .
C8 C8 O30 65.7(13) 2_665 .
C8 C8 O30 65.7(13) 3_565 .
O32 C8 O31 121(5) . .
C8 C8 O31 105(2) 2_665 .
C8 C8 O31 113.7(15) 3_565 .
O30 C8 O31 51.3(13) . .
N3 C9 C10 53.4(5) . 3
N3 C9 C10 53.4(5) . 2
C10 C9 C10 88.1(8) 3 2
N3 C9 C10 53.4(5) . .
C10 C9 C10 88.1(8) 3 .
C10 C9 C10 88.1(8) 2 .
N3 C10 C10 55.05(17) . 9_556
N3 C10 C10 55.06(17) . 8_556
C10 C10 C10 91.4(7) 9_556 8_556
N3 C10 C9 55.4(6) . .
C10 C10 C9 90.2(5) 9_556 .
C10 C10 C9 90.2(5) 8_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O3 1.675(3) .
Mo1 O1 2.064(2) .
Mo1 O2 2.093(2) .
Mo1 S2 2.3061(10) .
Mo1 S1 2.3083(10) .
Mo1 Mo2 2.7819(5) .
Mo2 O4 1.680(3) .
Mo2 O5 2.055(3) .
Mo2 O6 2.074(3) .
Mo2 S2 2.3077(10) .
Mo2 S1 2.3089(10) .
Mo3 O7 1.674(3) .
Mo3 O5 2.049(3) .
Mo3 O6 2.062(3) .
Mo3 S3 2.3034(10) .
Mo3 S4 2.3180(10) .
Mo3 Mo4 2.7939(5) .
Mo4 O8 1.685(3) .
Mo4 O9 2.056(3) .
Mo4 O10 2.067(3) .
Mo4 S3 2.2992(10) .
Mo4 S4 2.3099(10) .
Mo5 O11 1.692(3) .
Mo5 O10 2.068(3) .
Mo5 O9 2.076(3) .
Mo5 S6 2.3054(12) .
Mo5 S5 2.3201(11) .
Mo5 O12 2.441(3) .
Mo5 Mo5 2.7693(7) 10_556
Mo5 K1 3.7389(4) .
S5 Mo5 2.3202(11) 10_556
S5 K1 3.2209(13) .
S6 Mo5 2.3054(12) 10_556
K1 O11 2.778(3) 2_665
K1 O11 2.778(3) 11_666
K1 O11 2.778(3) 12_566
K1 O11 2.778(3) 3_565
K1 O11 2.778(3) .
K1 O11 2.778(3) 10_556
K1 S5 3.2207(14) 3_565
K1 S5 3.2209(14) 2_665
K1 Mo5 3.7388(4) 12_566
K1 Mo5 3.7388(4) 3_565
K1 Mo5 3.7388(4) 10_556
K2 O27 1.379(15) .
K2 O28 1.621(16) .
K2 O28 2.536(16) 2_655
K2 K2 3.582(3) 2_655
K2 K2 3.582(3) 3_665
O1 Mo1 2.064(2) 10_556
O2 Mo1 2.093(2) 10_556
O12 C1 1.251(5) .
O13 C3 1.245(7) .
O14 C2 1.241(5) .
O28 K2 2.536(16) 3_665
O29 C6 1.492(12) .
O29 C5 1.493(8) 10_556
O29 C5 1.493(8) .
O29 C4 1.520(10) .
O30 O31 1.494(9) 2_665
O30 O31 1.494(9) .
O30 O31 1.494(9) 3_565
O30 O32 1.506(19) .
O30 C7 1.51(2) 3_565
O30 C7 1.51(2) 2_665
O30 C7 1.51(2) .
O30 C8 1.57(4) 2_665
O30 C8 1.57(4) .
O30 C8 1.57(4) 3_565
O31 C7 0.61(2) .
O31 C8 1.83(4) .
O32 C8 0.76(4) 2_665
O32 C8 0.76(4) 3_565
O32 C8 0.76(4) .
N3 C10 1.492(9) 9_556
N3 C10 1.492(9) 8_556
N3 C10 1.492(9) 3
N3 C10 1.492(9) 2
N3 C10 1.492(9) .
N3 C10 1.492(9) 7_556
N3 C9 1.529(17) .
N3 C9 1.529(17) 7_556
C1 C1 1.475(8) 10_556
C1 C2 1.481(5) .
C2 C3 1.480(5) .
C3 C2 1.480(5) 10_556
C8 C8 1.29(8) 2_665
C8 C8 1.29(8) 3_565
C9 C10 1.759(13) 3
C9 C10 1.759(13) 2
C9 C10 1.759(13) .
C10 C10 1.709(12) 9_556
C10 C10 1.710(12) 8_556
