#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202872.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_7202872
loop_
_publ_author_name
'Alberola, Antonio'
'Llusar, Rosa'
'Triguero, Sonia'
'Vicent, Cristian'
'Sokolov, Maxim N.'
'Gómez-García, Carlos'
_publ_section_title
;
 Structural diversity in charge transfer salts based on Mo3S7 and
 Mo3S4Se3 clusters complexes and bis(ethylenedithio)tetrathiafulvalene
 (ET)
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3440
_journal_paper_doi               10.1039/b703551a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C38 H73 Mo3 N8 O0.5 S16'
_chemical_formula_weight         1450.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.763(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.817(5)
_cell_length_b                   14.767(2)
_cell_length_c                   29.597(5)
_cell_measurement_temperature    293(2)
_cell_volume                     12233(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            48900
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         17706
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0573
_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)+(0.0608P)²+27.9675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                9408
_reflns_number_total             17706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703551a.txt
_cod_data_source_block           (n-Bu4N)2[Mo3S7(tdas)3]0.5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C38 H73 Mo3 N8 O0.50 S16'
_cod_database_code               7202872
#BEGIN Tags that were not found in dictionaries:
_ratio_of_minimum_to_maximum_apparent_transmission 0.945544
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.340217(17) 0.55695(3) 0.100136(15) 0.04282(12) Uani 1 1 d . . .
Mo2 Mo 0.300419(18) 0.68200(3) 0.148518(15) 0.04447(12) Uani 1 1 d . . .
Mo3 Mo 0.245684(16) 0.60554(3) 0.068195(15) 0.04230(12) Uani 1 1 d . . .
S1 S 0.27823(5) 0.52794(8) 0.13827(4) 0.0454(3) Uani 1 1 d . . .
S2 S 0.36867(6) 0.70942(10) 0.11642(5) 0.0571(4) Uani 1 1 d . . .
S3 S 0.38522(6) 0.62962(10) 0.17369(5) 0.0595(4) Uani 1 1 d . . .
S6 S 0.25658(5) 0.76654(9) 0.08229(5) 0.0523(3) Uani 1 1 d . . .
S7 S 0.21310(6) 0.71071(9) 0.11951(5) 0.0557(4) Uani 1 1 d . . .
S4 S 0.30604(5) 0.61932(9) 0.02457(4) 0.0494(3) Uani 1 1 d . . .
S5 S 0.28572(5) 0.48885(9) 0.02927(5) 0.0520(3) Uani 1 1 d . . .
S9 S 0.41457(6) 0.53566(11) 0.07003(6) 0.0640(4) Uani 1 1 d . . .
S8 S 0.36063(6) 0.40700(10) 0.13501(5) 0.0601(4) Uani 1 1 d . . .
S12 S 0.32075(8) 0.83426(10) 0.18542(6) 0.0729(5) Uani 1 1 d . . .
S11 S 0.28801(6) 0.63951(9) 0.22524(5) 0.0555(4) Uani 1 1 d . . .
S15 S 0.18864(6) 0.65636(11) -0.00609(5) 0.0643(4) Uani 1 1 d . . .
S14 S 0.18318(6) 0.49293(10) 0.06964(5) 0.0598(4) Uani 1 1 d . . .
S10 S 0.47948(10) 0.2921(2) 0.10718(11) 0.1406(12) Uani 1 1 d . . .
S13 S 0.31783(9) 0.84012(13) 0.32261(6) 0.0937(7) Uani 1 1 d . . .
S16 S 0.08579(8) 0.46706(15) -0.05461(8) 0.1065(8) Uani 1 1 d . . .
N1 N 0.4322(3) 0.2957(4) 0.1302(2) 0.107(2) Uani 1 1 d . . .
N2 N 0.4736(2) 0.3938(5) 0.0817(2) 0.100(2) Uani 1 1 d . . .
N4 N 0.3269(2) 0.8826(3) 0.27410(19) 0.0857(18) Uani 1 1 d . . .
N3 N 0.3025(2) 0.7365(3) 0.30399(16) 0.0706(15) Uani 1 1 d . . .
N5 N 0.1108(2) 0.4387(4) -0.0004(2) 0.0873(18) Uani 1 1 d . . .
N6 N 0.1185(2) 0.5565(4) -0.05926(19) 0.0819(17) Uani 1 1 d . . .
C1 C 0.4117(2) 0.3744(4) 0.1184(2) 0.0662(16) Uani 1 1 d . . .
C2 C 0.4353(2) 0.4303(5) 0.0906(2) 0.0683(17) Uani 1 1 d . . .
C4 C 0.3175(2) 0.8185(4) 0.2425(2) 0.0602(15) Uani 1 1 d . . .
C3 C 0.3035(2) 0.7339(4) 0.25950(18) 0.0531(13) Uani 1 1 d . . .
C5 C 0.1451(2) 0.4985(4) 0.0140(2) 0.0614(15) Uani 1 1 d . . .
C6 C 0.1490(2) 0.5666(4) -0.0191(2) 0.0606(15) Uani 1 1 d . . .
N10 N 0.36193(17) 0.1515(3) 0.23438(15) 0.0563(12) Uani 1 1 d . . .
C100 C 0.3639(2) 0.1034(4) 0.2801(2) 0.0645(16) Uani 1 1 d . . .
H10A H 0.3359 0.1204 0.2909 0.077 Uiso 1 1 calc R . .
H10B H 0.3622 0.0387 0.2744 0.077 Uiso 1 1 calc R . .
C101 C 0.4072(3) 0.1223(6) 0.3183(2) 0.093(2) Uani 1 1 d . . .
H10C H 0.4084 0.1858 0.3269 0.111 Uiso 1 1 calc R . .
H10D H 0.4360 0.1075 0.3083 0.111 Uiso 1 1 calc R . .
C102 C 0.4035(4) 0.0640(8) 0.3592(3) 0.137(4) Uani 1 1 d D . .
H10E H 0.3795 0.0909 0.3732 0.165 Uiso 1 1 calc R . .
H10F H 0.3913 0.0054 0.3471 0.165 Uiso 1 1 calc R . .
C103 C 0.4457(4) 0.0484(12) 0.3961(4) 0.239(9) Uani 1 1 d D . .
H10G H 0.4378 0.0099 0.4193 0.358 Uiso 1 1 calc R . .
H10H H 0.4575 0.1052 0.4099 0.358 Uiso 1 1 calc R . .
H10I H 0.4698 0.0199 0.3835 0.358 Uiso 1 1 calc R . .
C104 C 0.4040(2) 0.1269(4) 0.2146(2) 0.0672(17) Uani 1 1 d . . .
H10J H 0.4328 0.1486 0.2359 0.081 Uiso 1 1 calc R . .
H10K H 0.4009 0.1592 0.1856 0.081 Uiso 1 1 calc R . .
C105 C 0.4105(3) 0.0274(5) 0.2057(3) 0.084(2) Uani 1 1 d . . .
H10L H 0.4136 -0.0062 0.2344 0.101 Uiso 1 1 calc R . .
H10M H 0.3825 0.0050 0.1835 0.101 Uiso 1 1 calc R . .
C106 C 0.4537(3) 0.0115(6) 0.1872(3) 0.097(2) Uani 1 1 d . . .
H10N H 0.4816 0.0333 0.2098 0.117 Uiso 1 1 calc R . .
H10O H 0.4508 0.0465 0.1589 0.117 Uiso 1 1 calc R . .
C107 C 0.4612(4) -0.0873(7) 0.1768(3) 0.131(4) Uani 1 1 d . . .
H10P H 0.4893 -0.0931 0.1648 0.197 Uiso 1 1 calc R . .
H10Q H 0.4339 -0.1092 0.1541 0.197 Uiso 1 1 calc R . .
H10R H 0.4652 -0.1222 0.2048 0.197 Uiso 1 1 calc R . .
C108 C 0.3154(2) 0.1206(4) 0.20178(19) 0.0627(15) Uani 1 1 d . . .
H10S H 0.3168 0.0555 0.1980 0.075 Uiso 1 1 calc R . .
H10T H 0.2894 0.1332 0.2165 0.075 Uiso 1 1 calc R . .
C109 C 0.3038(3) 0.1641(5) 0.1537(2) 0.081(2) Uani 1 1 d . . .
H10U H 0.2969 0.2279 0.1564 0.098 Uiso 1 1 calc R . .
H10V H 0.3311 0.1592 0.1401 0.098 Uiso 1 1 calc R . .
C110 C 0.2613(3) 0.1182(6) 0.1225(2) 0.090(2) Uani 1 1 d . . .
H11A H 0.2368 0.1108 0.1397 0.107 Uiso 1 1 calc R . .
H11B H 0.2484 0.1580 0.0964 0.107 Uiso 1 1 calc R . .
C111 C 0.2708(3) 0.0283(6) 0.1039(3) 0.104(3) Uani 1 1 d . . .
H11C H 0.2414 0.0029 0.0862 0.156 Uiso 1 1 calc R . .
H11D H 0.2846 -0.0114 0.1292 0.156 Uiso 1 1 calc R . .
H11E H 0.2926 0.0354 0.0841 0.156 Uiso 1 1 calc R . .
C112 C 0.3639(2) 0.2528(4) 0.2408(2) 0.0629(16) Uani 1 1 d . . .
H11F H 0.3945 0.2682 0.2611 0.076 Uiso 1 1 calc R . .
H11G H 0.3626 0.2806 0.2108 0.076 Uiso 1 1 calc R . .
C113 C 0.3252(3) 0.2943(4) 0.2605(3) 0.081(2) Uani 1 1 d . . .
H11H H 0.3242 0.2637 0.2893 0.097 Uiso 1 1 calc R . .
H11I H 0.2946 0.2858 0.2387 0.097 Uiso 1 1 calc R . .
C114 C 0.3338(3) 0.3945(5) 0.2699(3) 0.095(2) Uani 1 1 d . . .
H11J H 0.3660 0.4030 0.2888 0.114 Uiso 1 1 calc R . .
H11K H 0.3316 0.4255 0.2406 0.114 Uiso 1 1 calc R . .
C115 C 0.2997(4) 0.4365(5) 0.2939(3) 0.111(3) Uani 1 1 d . . .
H11L H 0.3079 0.4990 0.3002 0.166 Uiso 1 1 calc R . .
H11M H 0.3011 0.4053 0.3227 0.166 Uiso 1 1 calc R . .
H11N H 0.2679 0.4324 0.2745 0.166 Uiso 1 1 calc R . .
N20 N 0.58320(19) 0.6452(4) 0.07222(17) 0.0680(14) Uani 1 1 d . . .
C200 C 0.5885(3) 0.6519(6) 0.1242(2) 0.095(2) Uani 1 1 d . . .
H20A H 0.5884 0.7154 0.1325 0.114 Uiso 1 1 calc R . .
H20B H 0.6195 0.6274 0.1396 0.114 Uiso 1 1 calc R . .
C201 C 0.5500(4) 0.6031(8) 0.1433(3) 0.139(4) Uani 1 1 d . . .
H20C H 0.5516 0.5384 0.1382 0.167 Uiso 1 1 calc R . .
H20D H 0.5186 0.6243 0.1273 0.167 Uiso 1 1 calc R . .
C202 C 0.5587(5) 0.6227(10) 0.1963(4) 0.167(5) Uani 1 1 d . . .
H20E H 0.5404 0.5799 0.2099 0.201 Uiso 1 1 calc R . .
H20F H 0.5922 0.6130 0.2108 0.201 Uiso 1 1 calc R . .
C203 C 0.5462(7) 0.7107(13) 0.2065(5) 0.275(12) Uani 1 1 d . . .
H20G H 0.5599 0.7237 0.2387 0.413 Uiso 1 1 calc R . .
H20H H 0.5120 0.7155 0.2004 0.413 Uiso 1 1 calc R . .
H20I H 0.5581 0.7531 0.1874 0.413 Uiso 1 1 calc R . .
C204 C 0.6254(2) 0.6957(4) 0.0623(2) 0.0719(18) Uani 1 1 d . . .
H20J H 0.6247 0.7569 0.0740 0.086 Uiso 1 1 calc R . .
H20K H 0.6543 0.6673 0.0802 0.086 Uiso 1 1 calc R . .
C205 C 0.6292(2) 0.7017(4) 0.0128(2) 0.0699(17) Uani 1 1 d . . .
H20L H 0.6032 0.7377 -0.0052 0.084 Uiso 1 1 calc R . .
H20M H 0.6273 0.6416 -0.0008 0.084 Uiso 1 1 calc R . .
C206 C 0.6768(3) 0.7451(5) 0.0115(2) 0.084(2) Uani 1 1 d . . .
H20N H 0.6804 0.8006 0.0296 0.101 Uiso 1 1 calc R . .
H20O H 0.7024 0.7046 0.0262 0.101 Uiso 1 1 calc R . .
C207 C 0.6818(3) 0.7665(6) -0.0360(3) 0.103(3) Uani 1 1 d . . .
H20P H 0.7118 0.7964 -0.0341 0.154 Uiso 1 1 calc R . .
H20Q H 0.6562 0.8055 -0.0512 0.154 Uiso 1 1 calc R . .
H20R H 0.6808 0.7114 -0.0534 0.154 Uiso 1 1 calc R . .
C208 C 0.5371(3) 0.6858(5) 0.0453(3) 0.083(2) Uani 1 1 d . . .
H20S H 0.5109 0.6515 0.0521 0.100 Uiso 1 1 calc R . .
H20T H 0.5355 0.6786 0.0124 0.100 Uiso 1 1 calc R . .
C209 C 0.5294(4) 0.7870(6) 0.0548(4) 0.142(4) Uani 1 1 d D . .
H20U H 0.5590 0.8197 0.0565 0.171 Uiso 1 1 calc R . .
H20V H 0.5212 0.7929 0.0846 0.171 Uiso 1 1 calc R . .
C210 C 0.4876(5) 0.8312(9) 0.0147(5) 0.186(6) Uani 1 1 d D . .
H21A H 0.4859 0.8965 0.0175 0.223 Uiso 1 1 calc R . .
H21B H 0.4900 0.8148 -0.0164 0.223 Uiso 1 1 calc R . .
C211 C 0.4477(6) 0.7836(10) 0.0292(8) 0.301(12) Uani 1 1 d D . .
H21C H 0.4178 0.8007 0.0089 0.452 Uiso 1 1 calc R . .
H21D H 0.4478 0.8000 0.0606 0.452 Uiso 1 1 calc R . .
H21E H 0.4520 0.7193 0.0274 0.452 Uiso 1 1 calc R . .
C212 C 0.5827(3) 0.5466(4) 0.0567(2) 0.0751(18) Uani 1 1 d . . .
H21F H 0.5757 0.5446 0.0230 0.090 Uiso 1 1 calc R . .
H21G H 0.5571 0.5150 0.0664 0.090 Uiso 1 1 calc R . .
C213 C 0.6299(3) 0.4969(6) 0.0764(4) 0.119(3) Uani 1 1 d . . .
H21H H 0.6386 0.5028 0.1100 0.143 Uiso 1 1 calc R . .
H21I H 0.6551 0.5238 0.0642 0.143 Uiso 1 1 calc R . .
C214 C 0.6245(4) 0.3943(7) 0.0627(4) 0.150(5) Uani 1 1 d . . .
H21J H 0.6080 0.3895 0.0302 0.180 Uiso 1 1 calc R . .
H21K H 0.6560 0.3681 0.0662 0.180 Uiso 1 1 calc R . .
C215 C 0.5994(4) 0.3443(8) 0.0894(4) 0.153(4) Uani 1 1 d . . .
H21L H 0.6005 0.2811 0.0820 0.230 Uiso 1 1 calc R . .
H21M H 0.5668 0.3642 0.0827 0.230 Uiso 1 1 calc R . .
H21N H 0.6138 0.3532 0.1218 0.230 Uiso 1 1 calc R . .
O10 O 0.5000 0.310(2) 0.2500 0.385(16) Uani 1 2 d S . .
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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 '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'
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
S1 Mo1 S4 108.93(5) . . ?
S1 Mo1 S2 109.49(5) . . ?
S4 Mo1 S2 82.67(5) . . ?
S1 Mo1 S8 76.64(5) . . ?
S4 Mo1 S8 137.85(5) . . ?
S2 Mo1 S8 136.39(6) . . ?
S1 Mo1 S3 87.50(5) . . ?
S4 Mo1 S3 131.30(5) . . ?
S2 Mo1 S3 48.79(5) . . ?
S8 Mo1 S3 89.90(6) . . ?
S1 Mo1 S5 86.15(5) . . ?
S4 Mo1 S5 48.68(5) . . ?
S2 Mo1 S5 131.12(5) . . ?
S8 Mo1 S5 91.69(5) . . ?
S3 Mo1 S5 172.91(5) . . ?
S1 Mo1 S9 160.75(5) . . ?
S4 Mo1 S9 85.05(5) . . ?
S2 Mo1 S9 84.84(5) . . ?
S8 Mo1 S9 84.12(5) . . ?
S3 Mo1 S9 93.03(6) . . ?
S5 Mo1 S9 94.00(5) . . ?
S1 Mo1 Mo2 54.39(3) . . ?
S4 Mo1 Mo2 95.62(4) . . ?
S2 Mo1 Mo2 55.35(4) . . ?
S8 Mo1 Mo2 118.35(4) . . ?
S3 Mo1 Mo2 56.73(4) . . ?
S5 Mo1 Mo2 116.65(4) . . ?
S9 Mo1 Mo2 139.52(4) . . ?
S1 Mo1 Mo3 54.18(4) . . ?
S4 Mo1 Mo3 55.14(4) . . ?
S2 Mo1 Mo3 94.99(4) . . ?
S8 Mo1 Mo3 119.81(4) . . ?
S3 Mo1 Mo3 116.94(4) . . ?
S5 Mo1 Mo3 56.47(3) . . ?
S9 Mo1 Mo3 139.68(4) . . ?
Mo2 Mo1 Mo3 60.217(17) . . ?
S1 Mo2 S6 108.70(5) . . ?
S1 Mo2 S2 109.39(5) . . ?
S6 Mo2 S2 84.92(5) . . ?
S1 Mo2 S11 77.22(4) . . ?
S6 Mo2 S11 135.92(5) . . ?
S2 Mo2 S11 135.77(6) . . ?
S1 Mo2 S7 84.23(5) . . ?
S6 Mo2 S7 48.84(5) . . ?
S2 Mo2 S7 133.31(5) . . ?
S11 Mo2 S7 90.27(5) . . ?
S1 Mo2 S3 87.47(5) . . ?
S6 Mo2 S3 133.44(5) . . ?
S2 Mo2 S3 48.65(5) . . ?
S11 Mo2 S3 89.57(5) . . ?
S7 Mo2 S3 171.52(5) . . ?
S1 Mo2 S12 161.31(5) . . ?
S6 Mo2 S12 84.99(6) . . ?
S2 Mo2 S12 83.87(6) . . ?
S11 Mo2 S12 84.09(5) . . ?
S7 Mo2 S12 96.28(6) . . ?
S3 Mo2 S12 92.13(6) . . ?
S1 Mo2 Mo1 54.56(3) . . ?
S6 Mo2 Mo1 97.30(4) . . ?
S2 Mo2 Mo1 55.08(4) . . ?
S11 Mo2 Mo1 118.64(4) . . ?
S7 Mo2 Mo1 116.53(4) . . ?
S3 Mo2 Mo1 56.53(4) . . ?
S12 Mo2 Mo1 138.25(5) . . ?
S1 Mo2 Mo3 54.15(3) . . ?
S6 Mo2 Mo3 55.30(4) . . ?
S2 Mo2 Mo3 94.69(4) . . ?
S11 Mo2 Mo3 120.73(4) . . ?
S7 Mo2 Mo3 56.67(3) . . ?
S3 Mo2 Mo3 116.57(4) . . ?
S12 Mo2 Mo3 140.16(5) . . ?
Mo1 Mo2 Mo3 60.044(18) . . ?
S1 Mo3 S4 108.99(5) . . ?
S1 Mo3 S6 108.49(5) . . ?
S4 Mo3 S6 85.92(5) . . ?
S1 Mo3 S14 78.23(5) . . ?
S4 Mo3 S14 133.77(5) . . ?
S6 Mo3 S14 136.59(5) . . ?
S1 Mo3 S5 86.55(5) . . ?
S4 Mo3 S5 48.74(5) . . ?
S6 Mo3 S5 134.46(5) . . ?
S14 Mo3 S5 87.84(5) . . ?
S1 Mo3 S7 84.04(5) . . ?
S4 Mo3 S7 134.02(5) . . ?
S6 Mo3 S7 48.62(5) . . ?
S14 Mo3 S7 91.55(5) . . ?
S5 Mo3 S7 170.50(5) . . ?
S1 Mo3 S15 161.74(5) . . ?
S4 Mo3 S15 84.93(5) . . ?
S6 Mo3 S15 83.63(5) . . ?
S14 Mo3 S15 83.60(5) . . ?
S5 Mo3 S15 94.57(5) . . ?
S7 Mo3 S15 94.78(6) . . ?
S1 Mo3 Mo1 54.46(3) . . ?
S4 Mo3 Mo1 54.92(4) . . ?
S6 Mo3 Mo1 96.85(4) . . ?
S14 Mo3 Mo1 119.08(4) . . ?
S5 Mo3 Mo1 56.81(4) . . ?
S7 Mo3 Mo1 115.82(4) . . ?
S15 Mo3 Mo1 139.55(4) . . ?
S1 Mo3 Mo2 54.26(3) . . ?
S4 Mo3 Mo2 95.13(4) . . ?
S6 Mo3 Mo2 54.99(4) . . ?
S14 Mo3 Mo2 122.14(4) . . ?
S5 Mo3 Mo2 116.51(4) . . ?
S7 Mo3 Mo2 56.26(4) . . ?
S15 Mo3 Mo2 138.40(4) . . ?
Mo1 Mo3 Mo2 59.739(17) . . ?
Mo3 S1 Mo2 71.59(4) . . ?
Mo3 S1 Mo1 71.36(4) . . ?
Mo2 S1 Mo1 71.05(4) . . ?
S3 S2 Mo1 67.93(6) . . ?
S3 S2 Mo2 67.96(6) . . ?
Mo1 S2 Mo2 69.57(4) . . ?
S2 S3 Mo1 63.27(6) . . ?
S2 S3 Mo2 63.39(6) . . ?
Mo1 S3 Mo2 66.75(4) . . ?
S7 S6 Mo2 67.68(6) . . ?
S7 S6 Mo3 67.86(6) . . ?
Mo2 S6 Mo3 69.71(4) . . ?
S6 S7 Mo2 63.47(6) . . ?
S6 S7 Mo3 63.52(5) . . ?
Mo2 S7 Mo3 67.08(4) . . ?
S5 S4 Mo1 68.48(5) . . ?
S5 S4 Mo3 68.03(6) . . ?
Mo1 S4 Mo3 69.94(4) . . ?
S4 S5 Mo3 63.23(5) . . ?
S4 S5 Mo1 62.84(6) . . ?
Mo3 S5 Mo1 66.73(4) . . ?
C2 S9 Mo1 103.8(2) . . ?
C1 S8 Mo1 105.5(2) . . ?
C4 S12 Mo2 104.10(19) . . ?
C3 S11 Mo2 105.25(19) . . ?
C6 S15 Mo3 103.0(2) . . ?
C5 S14 Mo3 104.5(2) . . ?
N1 S10 N2 98.8(3) . . ?
N4 S13 N3 98.5(3) . . ?
N6 S16 N5 99.2(3) . . ?
C1 N1 S10 106.2(5) . . ?
C2 N2 S10 106.1(5) . . ?
C4 N4 S13 107.3(4) . . ?
C3 N3 S13 106.9(4) . . ?
C5 N5 S16 105.3(5) . . ?
C6 N6 S16 106.9(5) . . ?
N1 C1 C2 114.5(6) . . ?
N1 C1 S8 122.1(5) . . ?
C2 C1 S8 123.5(5) . . ?
N2 C2 C1 114.5(6) . . ?
N2 C2 S9 122.5(6) . . ?
C1 C2 S9 123.1(5) . . ?
N4 C4 C3 113.9(5) . . ?
N4 C4 S12 123.3(5) . . ?
C3 C4 S12 122.8(4) . . ?
N3 C3 C4 113.3(5) . . ?
N3 C3 S11 123.1(4) . . ?
C4 C3 S11 123.6(4) . . ?
N5 C5 C6 115.3(6) . . ?
N5 C5 S14 121.8(5) . . ?
C6 C5 S14 123.0(5) . . ?
N6 C6 C5 113.4(6) . . ?
N6 C6 S15 123.7(5) . . ?
C5 C6 S15 122.9(5) . . ?
C104 N10 C112 106.2(4) . . ?
C104 N10 C100 111.7(5) . . ?
C112 N10 C100 111.0(4) . . ?
C104 N10 C108 110.4(5) . . ?
C112 N10 C108 112.2(5) . . ?
C100 N10 C108 105.5(4) . . ?
C101 C100 N10 115.8(5) . . ?
C100 C101 C102 107.1(6) . . ?
C103 C102 C101 119.1(9) . . ?
N10 C104 C105 116.5(5) . . ?
C106 C105 C104 111.5(6) . . ?
C105 C106 C107 113.4(8) . . ?
C109 C108 N10 115.5(5) . . ?
C110 C109 C108 110.4(6) . . ?
C111 C110 C109 115.6(7) . . ?
C113 C112 N10 116.4(5) . . ?
C112 C113 C114 111.5(6) . . ?
C115 C114 C113 113.6(7) . . ?
C208 N20 C200 112.1(6) . . ?
C208 N20 C204 110.5(5) . . ?
C200 N20 C204 105.9(5) . . ?
C208 N20 C212 106.0(5) . . ?
C200 N20 C212 111.1(5) . . ?
C204 N20 C212 111.2(5) . . ?
N20 C200 C201 115.9(6) . . ?
C200 C201 C202 109.1(9) . . ?
C203 C202 C201 113.7(12) . . ?
C205 C204 N20 118.0(5) . . ?
C204 C205 C206 109.0(6) . . ?
C207 C206 C205 113.9(6) . . ?
N20 C208 C209 115.8(6) . . ?
C208 C209 C210 111.8(8) . . ?
C211 C210 C209 95.1(12) . . ?
N20 C212 C213 113.4(6) . . ?
C212 C213 C214 109.8(8) . . ?
C215 C214 C213 113.4(9) . . ?
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
Mo1 S1 2.3679(14) . ?
Mo1 S4 2.4024(14) . ?
Mo1 S2 2.4054(15) . ?
Mo1 S8 2.4548(14) . ?
Mo1 S3 2.4958(16) . ?
Mo1 S5 2.5120(15) . ?
Mo1 S9 2.5282(16) . ?
Mo1 Mo2 2.7490(7) . ?
Mo1 Mo3 2.7575(8) . ?
Mo2 S1 2.3631(13) . ?
Mo2 S6 2.4121(14) . ?
Mo2 S2 2.4131(15) . ?
Mo2 S11 2.4625(14) . ?
Mo2 S7 2.4940(17) . ?
Mo2 S3 2.5016(17) . ?
Mo2 S12 2.5075(15) . ?
Mo2 Mo3 2.7623(7) . ?
Mo3 S1 2.3597(13) . ?
Mo3 S4 2.4088(14) . ?
Mo3 S6 2.4214(14) . ?
Mo3 S14 2.4594(15) . ?
Mo3 S5 2.5021(14) . ?
Mo3 S7 2.5058(14) . ?
Mo3 S15 2.5257(16) . ?
S2 S3 2.026(2) . ?
S6 S7 2.030(2) . ?
S4 S5 2.0281(19) . ?
S9 C2 1.725(7) . ?
S8 C1 1.726(6) . ?
S12 C4 1.731(6) . ?
S11 C3 1.719(6) . ?
S15 C6 1.732(6) . ?
S14 C5 1.751(6) . ?
S10 N1 1.664(7) . ?
S10 N2 1.670(7) . ?
S13 N4 1.644(6) . ?
S13 N3 1.651(5) . ?
S16 N6 1.647(6) . ?
S16 N5 1.649(6) . ?
N1 C1 1.314(8) . ?
N2 C2 1.312(8) . ?
N4 C4 1.312(7) . ?
N3 C3 1.324(7) . ?
N5 C5 1.318(8) . ?
N6 C6 1.308(8) . ?
C1 C2 1.445(9) . ?
C4 C3 1.439(8) . ?
C5 C6 1.427(8) . ?
N10 C104 1.509(8) . ?
N10 C112 1.507(7) . ?
N10 C100 1.517(7) . ?
N10 C108 1.523(7) . ?
C100 C101 1.497(9) . ?
C101 C102 1.509(10) . ?
C102 C103 1.446(8) . ?
C104 C105 1.513(9) . ?
C105 C106 1.492(10) . ?
C106 C107 1.518(11) . ?
C108 C109 1.525(8) . ?
C109 C110 1.508(9) . ?
C110 C111 1.489(10) . ?
C112 C113 1.504(9) . ?
C113 C114 1.516(9) . ?
C114 C115 1.479(11) . ?
N20 C208 1.502(8) . ?
N20 C200 1.512(8) . ?
N20 C204 1.513(8) . ?
N20 C212 1.526(8) . ?
C200 C201 1.539(12) . ?
C201 C202 1.556(12) . ?
C202 C203 1.400(17) . ?
C204 C205 1.499(9) . ?
C205 C206 1.521(9) . ?
C206 C207 1.480(9) . ?
C208 C209 1.545(10) . ?
C209 C210 1.614(9) . ?
C210 C211 1.494(9) . ?
C212 C213 1.535(10) . ?
C213 C214 1.567(13) . ?
C214 C215 1.402(12) . ?
