#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103663.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_4103663
loop_
_publ_author_name
'Jian-Rong Li'
'Andrey A. Yakovenko'
'Weigang Lu'
'Daren J. Timmons'
'Wenjuan Zhuang'
'Daqiang Yuan'
'Hong-Cai Zhou'
_publ_contact_author
; 
Hong-Cai Zhou
Department of Chemistry, Texas A&M University, 
PO Box 30012, College Station, TX 77842-3012, USA
;
_publ_contact_author_email       zhou@mail.chem.tamu.edu
_publ_section_title
;
 Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on
 Quadruply Bonded Mo-Mo Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17599
_journal_page_last               17610
_journal_paper_doi               10.1021/ja1080794
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C116 H100 Mo4 N4 O20 S4, 4(C2 H6 O S)'
_chemical_formula_sum            'C124 H124 Mo4 N4 O24 S8'
_chemical_formula_weight         2694.51
_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                 90.322(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.868(16)
_cell_length_b                   30.763(16)
_cell_length_c                   21.215(13)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.2634
_cell_measurement_theta_min      2.1970
_cell_volume                     14272(16)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71880
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.8677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.172
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         13969
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+220.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                9069
_reflns_number_total             13969
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja1080794_si_002_03.cif
_cod_data_source_block           1C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_original_cell_volume        14271(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4103663
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 0.13042(2) 0.044950(17) -0.06774(2) 0.01952(13) Uani 1 1 d . . .
Mo2 Mo 0.16656(2) 0.106793(17) -0.04694(2) 0.01942(13) Uani 1 1 d . . .
S1 S 0.05090(9) -0.03097(6) -0.17013(8) 0.0355(4) Uani 1 1 d . . .
S2 S 0.26766(8) 0.19479(6) 0.01733(9) 0.0387(4) Uani 1 1 d D . .
S3 S -0.01683(9) 0.38790(7) -0.00420(10) 0.0495(5) Uani 1 1 d . . .
S4 S 0.37239(10) 0.04371(8) 0.13951(11) 0.0561(6) Uani 1 1 d . . .
O1 O 0.04359(18) 0.06322(13) -0.03639(17) 0.0203(9) Uani 1 1 d . . .
O2 O 0.08220(18) 0.12867(13) -0.01408(17) 0.0206(9) Uani 1 1 d . . .
O3 O 0.28390(18) 0.47766(13) 0.09776(18) 0.0228(9) Uani 1 1 d . . .
O4 O 0.24566(18) 0.41207(13) 0.07634(18) 0.0214(9) Uani 1 1 d . . .
O5 O 0.15052(18) 0.02096(13) 0.02221(18) 0.0220(9) Uani 1 1 d . . .
O6 O 0.18892(17) 0.08612(13) 0.04510(17) 0.0193(8) Uani 1 1 d . . .
O7 O 0.39538(18) 0.43391(13) 0.15935(17) 0.0205(9) Uani 1 1 d . . .
O8 O 0.35667(17) 0.36899(13) 0.13659(17) 0.0202(9) Uani 1 1 d . . .
O9 O 0.0903(3) -0.02090(15) -0.1138(2) 0.0478(14) Uani 1 1 d . . .
O10 O 0.2122(2) 0.17733(16) -0.0139(3) 0.0539(16) Uani 1 1 d . A .
O11 O 0.0505(2) 0.3791(2) 0.0057(3) 0.0569(15) Uani 1 1 d . . .
O12 O 0.4392(3) 0.0458(2) 0.1441(3) 0.079(2) Uani 1 1 d . . .
N1 N 0.0017(2) 0.3107(2) 0.1016(3) 0.0381(14) Uani 1 1 d . . .
H1A H 0.0049 0.2860 0.0809 0.046 Uiso 1 1 calc R . .
H1B H 0.0307 0.3304 0.0986 0.046 Uiso 1 1 calc R . .
N2 N 0.3008(3) 0.19189(19) 0.2734(2) 0.0360(14) Uani 1 1 d . . .
H2A H 0.2852 0.1737 0.2457 0.043 Uiso 1 1 calc R . .
H2B H 0.3136 0.2176 0.2612 0.043 Uiso 1 1 calc R . .
C1 C 0.0376(3) 0.1013(2) -0.0154(3) 0.0218(13) Uani 1 1 d . . .
C2 C -0.0214(3) 0.1161(2) 0.0081(3) 0.0240(14) Uani 1 1 d . . .
C3 C -0.0724(3) 0.0883(2) 0.0064(3) 0.0269(14) Uani 1 1 d . . .
H3A H -0.0686 0.0596 -0.0095 0.032 Uiso 1 1 calc R . .
C4 C -0.1278(3) 0.1030(2) 0.0280(3) 0.0329(16) Uani 1 1 d . . .
H4A H -0.1624 0.0844 0.0258 0.040 Uiso 1 1 calc R . .
C5 C -0.1343(3) 0.1442(2) 0.0528(3) 0.0342(16) Uani 1 1 d . . .
H5A H -0.1729 0.1539 0.0676 0.041 Uiso 1 1 calc R . .
C6 C -0.0833(3) 0.1716(2) 0.0558(3) 0.0276(14) Uani 1 1 d . . .
C7 C -0.0272(3) 0.1579(2) 0.0333(3) 0.0251(14) Uani 1 1 d . . .
H7A H 0.0071 0.1768 0.0349 0.030 Uiso 1 1 calc R . .
C8 C -0.0881(3) 0.2140(2) 0.0843(3) 0.0302(15) Uani 1 1 d . . .
C9 C -0.0917(3) 0.2482(2) 0.1113(3) 0.0318(16) Uani 1 1 d . . .
C10 C -0.0950(3) 0.2878(2) 0.1439(3) 0.0314(15) Uani 1 1 d . . .
C11 C -0.1437(3) 0.2957(2) 0.1855(3) 0.0339(16) Uani 1 1 d . . .
H11A H -0.1743 0.2741 0.1904 0.041 Uiso 1 1 calc R . .
C12 C -0.1482(2) 0.33331(19) 0.2188(3) 0.0351(16) Uani 1 1 d D . .
C13 C -0.1026(3) 0.3643(2) 0.2112(3) 0.0304(15) Uani 1 1 d . . .
H13A H -0.1049 0.3905 0.2346 0.037 Uiso 1 1 calc R . .
C14 C -0.0539(3) 0.3580(2) 0.1706(3) 0.0302(15) Uani 1 1 d . . .
C15 C -0.0477(3) 0.3183(2) 0.1378(3) 0.0283(14) Uani 1 1 d . . .
C16 C -0.1934(2) 0.34387(16) 0.2717(2) 0.064(3) Uani 1 1 d D . .
H16A H -0.1697 0.3493 0.3113 0.077 Uiso 1 1 d R . .
C17 C -0.2372(3) 0.30578(19) 0.2822(4) 0.0658(19) Uani 1 1 d D . .
H17A H -0.2600 0.2999 0.2431 0.099 Uiso 1 1 calc R . .
H17B H -0.2659 0.3131 0.3158 0.099 Uiso 1 1 calc R . .
H17C H -0.2138 0.2799 0.2942 0.099 Uiso 1 1 calc R . .
C18 C -0.2308(3) 0.38442(18) 0.2550(4) 0.0658(19) Uani 1 1 d D . .
H18A H -0.2602 0.3903 0.2887 0.099 Uiso 1 1 calc R . .
H18B H -0.2528 0.3796 0.2153 0.099 Uiso 1 1 calc R . .
H18C H -0.2033 0.4094 0.2504 0.099 Uiso 1 1 calc R . .
C19 C -0.0094(3) 0.3915(2) 0.1619(3) 0.0302(15) Uani 1 1 d . . .
C20 C 0.0275(3) 0.4192(2) 0.1534(3) 0.0309(15) Uani 1 1 d . . .
C21 C 0.0748(3) 0.4507(2) 0.1459(3) 0.0283(14) Uani 1 1 d . . .
C22 C 0.1309(3) 0.4370(2) 0.1203(3) 0.0253(13) Uani 1 1 d . . .
H22A H 0.1359 0.4079 0.1063 0.030 Uiso 1 1 calc R . .
C23 C 0.1787(3) 0.46634(19) 0.1159(3) 0.0210(13) Uani 1 1 d . . .
C24 C 0.1707(3) 0.5092(2) 0.1342(3) 0.0306(15) Uani 1 1 d . . .
H24A H 0.2033 0.5295 0.1307 0.037 Uiso 1 1 calc R . .
C25 C 0.1149(3) 0.5220(2) 0.1574(3) 0.0355(16) Uani 1 1 d . . .
H25A H 0.1092 0.5514 0.1694 0.043 Uiso 1 1 calc R . .
C26 C 0.0674(3) 0.4933(2) 0.1636(3) 0.0352(16) Uani 1 1 d . . .
H26A H 0.0295 0.5029 0.1801 0.042 Uiso 1 1 calc R . .
C27 C 0.2397(3) 0.45093(19) 0.0955(3) 0.0219(13) Uani 1 1 d . . .
C28 C 0.1756(3) 0.04770(19) 0.0603(3) 0.0203(12) Uani 1 1 d . . .
C29 C 0.1874(3) 0.03333(19) 0.1255(3) 0.0229(13) Uani 1 1 d . . .
C30 C 0.1749(3) -0.0083(2) 0.1458(3) 0.0245(13) Uani 1 1 d . . .
H30A H 0.1604 -0.0293 0.1166 0.029 Uiso 1 1 calc R . .
C31 C 0.1830(3) -0.0196(2) 0.2072(3) 0.0276(14) Uani 1 1 d . . .
H31A H 0.1742 -0.0485 0.2200 0.033 Uiso 1 1 calc R . .
C32 C 0.2038(3) 0.0102(2) 0.2515(3) 0.0274(14) Uani 1 1 d . . .
H32A H 0.2079 0.0022 0.2945 0.033 Uiso 1 1 calc R . .
C33 C 0.2186(3) 0.0525(2) 0.2315(3) 0.0234(13) Uani 1 1 d . . .
C34 C 0.2105(3) 0.0636(2) 0.1687(3) 0.0240(13) Uani 1 1 d . . .
H34A H 0.2208 0.0920 0.1548 0.029 Uiso 1 1 calc R . .
C35 C 0.2415(3) 0.0836(2) 0.2756(3) 0.0270(14) Uani 1 1 d . . .
C36 C 0.2613(3) 0.1089(2) 0.3133(3) 0.0256(13) Uani 1 1 d . . .
C37 C 0.2853(3) 0.1396(2) 0.3572(3) 0.0232(13) Uani 1 1 d . . .
C38 C 0.2889(3) 0.1296(2) 0.4209(3) 0.0252(13) Uani 1 1 d . . .
H38A H 0.2760 0.1016 0.4342 0.030 Uiso 1 1 calc R . .
C39 C 0.3100(3) 0.1581(2) 0.4654(3) 0.0255(14) Uani 1 1 d . . .
C40 C 0.3314(3) 0.1979(2) 0.4442(3) 0.0310(15) Uani 1 1 d . . .
H40A H 0.3478 0.2180 0.4738 0.037 Uiso 1 1 calc R . .
C41 C 0.3295(3) 0.2093(2) 0.3806(3) 0.0288(14) Uani 1 1 d . . .
C42 C 0.3051(3) 0.1802(2) 0.3354(3) 0.0252(14) Uani 1 1 d . . .
C43 C 0.3084(3) 0.1494(2) 0.5363(3) 0.0319(15) Uani 1 1 d . . .
H43A H 0.3475 0.1608 0.5545 0.038 Uiso 1 1 calc R . .
C44 C 0.3049(4) 0.1019(3) 0.5528(3) 0.046(2) Uani 1 1 d . . .
H44A H 0.3078 0.0985 0.5986 0.069 Uiso 1 1 calc R . .
H44B H 0.3388 0.0864 0.5327 0.069 Uiso 1 1 calc R . .
H44C H 0.2660 0.0900 0.5377 0.069 Uiso 1 1 calc R . .
C45 C 0.2563(3) 0.1747(3) 0.5669(3) 0.0432(19) Uani 1 1 d . . .
H45A H 0.2533 0.1666 0.6114 0.065 Uiso 1 1 calc R . .
H45B H 0.2177 0.1678 0.5453 0.065 Uiso 1 1 calc R . .
H45C H 0.2643 0.2060 0.5635 0.065 Uiso 1 1 calc R . .
C46 C 0.3507(3) 0.2510(2) 0.3593(3) 0.0363(17) Uani 1 1 d . . .
C47 C 0.3687(3) 0.2845(2) 0.3409(3) 0.0347(16) Uani 1 1 d . . .
C48 C 0.3902(3) 0.3264(2) 0.3196(3) 0.0290(15) Uani 1 1 d . . .
C49 C 0.3804(3) 0.3393(2) 0.2575(3) 0.0283(14) Uani 1 1 d . . .
H49A H 0.3605 0.3203 0.2286 0.034 Uiso 1 1 calc R . .
C50 C 0.3996(3) 0.3798(2) 0.2381(3) 0.0220(13) Uani 1 1 d . . .
C51 C 0.4314(3) 0.4069(2) 0.2802(3) 0.0239(13) Uani 1 1 d . . .
H51A H 0.4460 0.4344 0.2666 0.029 Uiso 1 1 calc R . .
C52 C 0.4413(3) 0.3934(2) 0.3411(3) 0.0285(14) Uani 1 1 d . . .
H52A H 0.4630 0.4118 0.3694 0.034 Uiso 1 1 calc R . .
C53 C 0.4207(3) 0.3541(2) 0.3615(3) 0.0325(16) Uani 1 1 d . . .
H53A H 0.4269 0.3455 0.4041 0.039 Uiso 1 1 calc R . .
C54 C 0.3831(3) 0.3954(2) 0.1740(3) 0.0212(12) Uani 1 1 d . . .
C55 C -0.0238(4) -0.0355(4) -0.1415(4) 0.078(3) Uani 1 1 d . . .
H55A H -0.0396 -0.0065 -0.1318 0.116 Uiso 1 1 calc R . .
H55B H -0.0236 -0.0533 -0.1032 0.116 Uiso 1 1 calc R . .
H55C H -0.0498 -0.0492 -0.1735 0.116 Uiso 1 1 calc R . .
C56 C 0.0667(5) -0.0852(3) -0.1831(4) 0.060(3) Uani 1 1 d . . .
H56A H 0.1082 -0.0881 -0.1996 0.090 Uiso 1 1 calc R . .
H56B H 0.0374 -0.0970 -0.2138 0.090 Uiso 1 1 calc R . .
H56C H 0.0634 -0.1012 -0.1434 0.090 Uiso 1 1 calc R . .
C57 C 0.3105(3) 0.15121(19) 0.0471(4) 0.065(2) Uani 1 1 d D A .
H57A H 0.2947 0.1429 0.0886 0.098 Uiso 1 1 calc R . .
H57B H 0.3534 0.1599 0.0513 0.098 Uiso 1 1 calc R . .
H57C H 0.3073 0.1264 0.0183 0.098 Uiso 1 1 calc R . .
C58 C 0.2252(5) 0.2087(4) 0.0841(3) 0.065(2) Uani 0.60 1 d PD A 2
H58D H 0.1985 0.2333 0.0742 0.098 Uiso 0.60 1 calc PR A 2
H58E H 0.2532 0.2167 0.1185 0.098 Uiso 0.60 1 calc PR A 2
H58F H 0.2004 0.1838 0.0971 0.098 Uiso 0.60 1 calc PR A 2
C58' C 0.3051(7) 0.2035(5) -0.0543(5) 0.065(2) Uani 0.40 1 d PD A 1
H58A H 0.2854 0.2276 -0.0769 0.098 Uiso 0.40 1 calc PR A 1
H58B H 0.3028 0.1771 -0.0800 0.098 Uiso 0.40 1 calc PR A 1
H58C H 0.3480 0.2108 -0.0461 0.098 Uiso 0.40 1 calc PR A 1
C59 C 0.3546(4) 0.0348(3) 0.0604(4) 0.067(3) Uani 1 1 d . . .
H59A H 0.3633 0.0612 0.0361 0.100 Uiso 1 1 calc R . .
H59B H 0.3112 0.0275 0.0562 0.100 Uiso 1 1 calc R . .
H59C H 0.3794 0.0107 0.0443 0.100 Uiso 1 1 calc R . .
C60 C 0.3518(4) -0.0088(3) 0.1673(4) 0.055(2) Uani 1 1 d . . .
H60A H 0.3586 -0.0102 0.2130 0.082 Uiso 1 1 calc R . .
H60B H 0.3770 -0.0308 0.1464 0.082 Uiso 1 1 calc R . .
H60C H 0.3085 -0.0142 0.1579 0.082 Uiso 1 1 calc R . .
C61 C -0.0241(4) 0.4448(3) -0.0084(4) 0.065(3) Uani 1 1 d . . .
H61A H -0.0170 0.4574 0.0334 0.097 Uiso 1 1 calc R . .
H61B H -0.0653 0.4523 -0.0230 0.097 Uiso 1 1 calc R . .
H61C H 0.0061 0.4564 -0.0380 0.097 Uiso 1 1 calc R . .
C62 C -0.0321(4) 0.3760(3) -0.0848(4) 0.062(2) Uani 1 1 d . . .
H62A H -0.0284 0.3446 -0.0918 0.093 Uiso 1 1 calc R . .
H62B H -0.0027 0.3914 -0.1114 0.093 Uiso 1 1 calc R . .
H62C H -0.0737 0.3854 -0.0956 0.093 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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 '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
O5 Mo1 O1 89.50(15) . .
O5 Mo1 O3 88.66(15) . 7
O1 Mo1 O3 176.21(16) . 7
O5 Mo1 Mo2 92.92(11) . .
O1 Mo1 Mo2 91.77(11) . .
O3 Mo1 Mo2 91.62(12) 7 .
O5 Mo1 O7 175.84(15) . 7
O1 Mo1 O7 88.38(15) . 7
O3 Mo1 O7 93.25(15) 7 7
Mo2 Mo1 O7 90.72(11) . 7
O5 Mo1 O9 98.47(16) . .
O1 Mo1 O9 91.45(18) . .
O3 Mo1 O9 85.55(18) 7 .
Mo2 Mo1 O9 168.18(12) . .
O7 Mo1 O9 78.01(16) 7 .
O2 Mo2 O8 88.76(15) . 7
O2 Mo2 O4 176.20(15) . 7
O8 Mo2 O4 92.63(15) 7 7
O2 Mo2 Mo1 91.71(12) . .
O8 Mo2 Mo1 92.42(11) 7 .
O4 Mo2 Mo1 91.76(11) 7 .
O2 Mo2 O6 89.35(15) . .
O8 Mo2 O6 176.68(15) 7 .
O4 Mo2 O6 89.09(15) 7 .
Mo1 Mo2 O6 90.37(11) . .
O2 Mo2 O10 88.76(17) . .
O8 Mo2 O10 92.30(17) 7 .
O4 Mo2 O10 87.65(17) 7 .
Mo1 Mo2 O10 175.27(14) . .
O6 Mo2 O10 84.94(17) . .
O9 S1 C56 102.3(3) . .
O9 S1 C55 105.8(4) . .
C56 S1 C55 99.6(5) . .
O10 S2 C58' 93.0(7) . .
O10 S2 C58 90.8(5) . .
C58' S2 C58 156.6(4) . .
O10 S2 C57 108.6(4) . .
C58' S2 C57 100.32(8) . .
C58 S2 C57 100.30(8) . .
O11 S3 C61 105.8(4) . .
O11 S3 C62 106.0(4) . .
C61 S3 C62 98.0(5) . .
O12 S4 C59 106.7(4) . .
O12 S4 C60 105.8(4) . .
C59 S4 C60 97.0(4) . .
C1 O1 Mo1 117.2(4) . .
C1 O2 Mo2 116.9(4) . .
C27 O3 Mo1 117.0(4) . 7
C27 O4 Mo2 116.7(4) . 7
C28 O5 Mo1 116.0(4) . .
C28 O6 Mo2 117.9(3) . .
C54 O7 Mo1 117.4(3) . 7
C54 O8 Mo2 116.4(4) . 7
S1 O9 Mo1 134.5(3) . .
S2 O10 Mo2 140.3(3) . .
C15 N1 H1A 120.0 . .
C15 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C42 N2 H2A 120.0 . .
C42 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
O1 C1 O2 122.4(5) . .
O1 C1 C2 120.2(5) . .
O2 C1 C2 117.4(5) . .
C7 C2 C3 119.7(6) . .
C7 C2 C1 119.9(5) . .
C3 C2 C1 120.3(6) . .
C4 C3 C2 119.5(6) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3 C4 C5 121.5(6) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
C4 C5 C6 119.1(6) . .
C4 C5 H5A 120.5 . .
C6 C5 H5A 120.5 . .
C7 C6 C5 120.6(6) . .
C7 C6 C8 119.1(6) . .
C5 C6 C8 120.3(6) . .
C6 C7 C2 119.5(6) . .
C6 C7 H7A 120.2 . .
C2 C7 H7A 120.2 . .
C9 C8 C6 176.2(7) . .
C8 C9 C10 178.7(7) . .
C9 C10 C15 119.8(6) . .
C9 C10 C11 120.1(6) . .
C15 C10 C11 120.0(6) . .
C12 C11 C10 122.2(6) . .
C12 C11 H11A 118.9 . .
C10 C11 H11A 118.9 . .
C11 C12 C13 117.9(5) . .
C11 C12 C16 127.6(5) . .
C13 C12 C16 113.9(5) . .
C14 C13 C12 122.1(6) . .
C14 C13 H13A 119.0 . .
C12 C13 H13A 119.0 . .
C13 C14 C15 120.1(6) . .
C13 C14 C19 120.4(6) . .
C15 C14 C19 119.5(6) . .
N1 C15 C10 121.8(6) . .
N1 C15 C14 120.7(6) . .
C10 C15 C14 117.5(6) . .
C17 C16 C18 108.8(5) . .
C17 C16 C12 110.5(5) . .
C18 C16 C12 110.4(5) . .
C17 C16 H16A 109.0 . .
C18 C16 H16A 109.4 . .
C12 C16 H16A 108.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C14 178.7(7) . .
C19 C20 C21 176.0(7) . .
C26 C21 C22 119.7(6) . .
C26 C21 C20 122.2(6) . .
C22 C21 C20 118.1(6) . .
C23 C22 C21 119.3(6) . .
C23 C22 H22A 120.4 . .
C21 C22 H22A 120.4 . .
C22 C23 C24 120.3(6) . .
C22 C23 C27 119.5(5) . .
C24 C23 C27 120.1(5) . .
C25 C24 C23 119.0(6) . .
C25 C24 H24A 120.5 . .
C23 C24 H24A 120.5 . .
C26 C25 C24 121.7(7) . .
C26 C25 H25A 119.1 . .
C24 C25 H25A 119.1 . .
C25 C26 C21 119.9(6) . .
C25 C26 H26A 120.1 . .
C21 C26 H26A 120.1 . .
O3 C27 O4 122.9(5) . .
O3 C27 C23 117.9(5) . .
O4 C27 C23 119.2(5) . .
O6 C28 O5 122.8(5) . .
O6 C28 C29 118.8(5) . .
O5 C28 C29 118.3(5) . .
C30 C29 C34 119.0(6) . .
C30 C29 C28 122.5(5) . .
C34 C29 C28 118.4(5) . .
C31 C30 C29 120.9(6) . .
C31 C30 H30A 119.6 . .
C29 C30 H30A 119.6 . .
C30 C31 C32 121.3(6) . .
C30 C31 H31A 119.3 . .
C32 C31 H31A 119.3 . .
C31 C32 C33 118.9(6) . .
C31 C32 H32A 120.6 . .
C33 C32 H32A 120.6 . .
C34 C33 C32 119.2(6) . .
C34 C33 C35 120.6(6) . .
C32 C33 C35 120.2(5) . .
C33 C34 C29 120.7(6) . .
C33 C34 H34A 119.6 . .
C29 C34 H34A 119.6 . .
C36 C35 C33 178.6(7) . .
C35 C36 C37 178.9(7) . .
C38 C37 C42 120.1(6) . .
C38 C37 C36 120.7(6) . .
C42 C37 C36 119.2(5) . .
C39 C38 C37 123.3(6) . .
C39 C38 H38A 118.3 . .
C37 C38 H38A 118.3 . .
C38 C39 C40 117.1(6) . .
C38 C39 C43 123.9(6) . .
C40 C39 C43 118.9(6) . .
C39 C40 C41 121.9(6) . .
C39 C40 H40A 119.1 . .
C41 C40 H40A 119.1 . .
C40 C41 C42 120.3(6) . .
C40 C41 C46 121.4(6) . .
C42 C41 C46 118.2(6) . .
N2 C42 C37 122.2(6) . .
N2 C42 C41 120.6(6) . .
C37 C42 C41 117.2(5) . .
C44 C43 C39 113.6(5) . .
C44 C43 C45 110.9(6) . .
C39 C43 C45 110.5(5) . .
C44 C43 H43A 107.2 . .
C39 C43 H43A 107.2 . .
C45 C43 H43A 107.2 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C41 178.6(8) . .
C46 C47 C48 178.7(8) . .
C49 C48 C53 120.0(6) . .
C49 C48 C47 120.1(6) . .
C53 C48 C47 119.9(6) . .
C50 C49 C48 119.5(6) . .
C50 C49 H49A 120.2 . .
C48 C49 H49A 120.2 . .
C49 C50 C51 119.9(5) . .
C49 C50 C54 119.4(5) . .
C51 C50 C54 120.6(6) . .
C52 C51 C50 119.7(6) . .
C52 C51 H51A 120.2 . .
C50 C51 H51A 120.2 . .
C53 C52 C51 121.1(6) . .
C53 C52 H52A 119.5 . .
C51 C52 H52A 119.5 . .
C52 C53 C48 119.8(6) . .
C52 C53 H53A 120.1 . .
C48 C53 H53A 120.1 . .
O7 C54 O8 123.1(5) . .
O7 C54 C50 118.7(5) . .
O8 C54 C50 118.2(5) . .
S1 C55 H55A 109.5 . .
S1 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
S1 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
S1 C56 H56A 109.5 . .
S1 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
S1 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
S2 C57 H57A 109.5 . .
S2 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
S2 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
S2 C58 H58D 109.5 . .
S2 C58 H58E 109.5 . .
H58D C58 H58E 109.5 . .
S2 C58 H58F 109.5 . .
H58D C58 H58F 109.5 . .
H58E C58 H58F 109.5 . .
S2 C58' H58A 109.5 . .
S2 C58' H58B 109.5 . .
H58A C58' H58B 109.5 . .
S2 C58' H58C 109.5 . .
H58A C58' H58C 109.5 . .
H58B C58' H58C 109.5 . .
S4 C59 H59A 109.5 . .
S4 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
S4 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
S4 C60 H60A 109.5 . .
S4 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
S4 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
S3 C61 H61A 109.5 . .
S3 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
S3 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
S3 C62 H62A 109.5 . .
S3 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
S3 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 2.091(4) .
Mo1 O1 2.092(4) .
Mo1 O3 2.101(4) 7
Mo1 Mo2 2.1059(12) .
Mo1 O7 2.123(4) 7
Mo1 O9 2.412(5) .
Mo2 O2 2.087(4) .
Mo2 O8 2.102(4) 7
Mo2 O4 2.103(4) 7
Mo2 O6 2.109(4) .
Mo2 O10 2.487(5) .
S1 O9 1.501(5) .
S1 C56 1.725(8) .
S1 C55 1.750(8) .
S2 O10 1.481(5) .
S2 C58' 1.751(7) .
S2 C58 1.751(7) .
S2 C57 1.751(7) .
S3 O11 1.511(6) .
S3 C61 1.759(10) .
S3 C62 1.778(9) .
S4 O12 1.465(6) .
S4 C59 1.743(9) .
S4 C60 1.778(9) .
O1 C1 1.261(7) .
O2 C1 1.288(7) .
O3 C27 1.269(7) .
O3 Mo1 2.101(4) 7
O4 C27 1.270(7) .
O4 Mo2 2.103(4) 7
O5 C28 1.275(7) .
O6 C28 1.260(7) .
O7 C54 1.254(7) .
O7 Mo1 2.123(4) 7
O8 C54 1.272(7) .
O8 Mo2 2.102(4) 7
N1 C15 1.350(8) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N2 C42 1.367(8) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
C1 C2 1.460(8) .
C2 C7 1.399(9) .
C2 C3 1.405(9) .
C3 C4 1.374(9) .
C3 H3A 0.9500 .
C4 C5 1.379(10) .
C4 H4A 0.9500 .
C5 C6 1.398(9) .
C5 H5A 0.9500 .
C6 C7 1.384(8) .
C6 C8 1.443(9) .
C7 H7A 0.9500 .
C8 C9 1.200(9) .
C9 C10 1.403(10) .
C10 C15 1.405(9) .
C10 C11 1.407(9) .
C11 C12 1.359(9) .
C11 H11A 0.9500 .
C12 C13 1.388(9) .
C12 C16 1.534(7) .
C13 C14 1.388(9) .
C13 H13A 0.9500 .
C14 C15 1.411(9) .
C14 C19 1.431(10) .
C16 C17 1.531(8) .
C16 C18 1.532(8) .
C16 H16A 0.9999 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.187(9) .
C20 C21 1.426(9) .
C21 C26 1.372(9) .
C21 C22 1.410(8) .
C22 C23 1.386(8) .
C22 H22A 0.9500 .
C23 C24 1.386(9) .
C23 C27 1.483(8) .
C24 C25 1.375(9) .
C24 H24A 0.9500 .
C25 C26 1.370(10) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C28 C29 1.474(8) .
C29 C30 1.379(8) .
C29 C34 1.397(8) .
C30 C31 1.357(8) .
C30 H30A 0.9500 .
C31 C32 1.389(9) .
C31 H31A 0.9500 .
C32 C33 1.406(8) .
C32 H32A 0.9500 .
C33 C34 1.387(8) .
C33 C35 1.425(9) .
C34 H34A 0.9500 .
C35 C36 1.196(9) .
C36 C37 1.424(8) .
C37 C38 1.386(8) .
C37 C42 1.402(9) .
C38 C39 1.367(9) .
C38 H38A 0.9500 .
C39 C40 1.385(9) .
C39 C43 1.528(8) .
C40 C41 1.395(9) .
C40 H40A 0.9500 .
C41 C42 1.414(9) .
C41 C46 1.437(9) .
C43 C44 1.504(10) .
C43 C45 1.528(10) .
C43 H43A 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.172(9) .
C47 C48 1.444(9) .
C48 C49 1.391(8) .
C48 C53 1.397(9) .
C49 C50 1.380(9) .
C49 H49A 0.9500 .
C50 C51 1.401(8) .
C50 C54 1.486(8) .
C51 C52 1.372(8) .
C51 H51A 0.9500 .
C52 C53 1.363(9) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58D 0.9800 .
C58 H58E 0.9800 .
C58 H58F 0.9800 .
C58' H58A 0.9800 .
C58' H58B 0.9800 .
C58' H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.246 -0.051 643 188 ' '
2 0.500 0.254 0.050 643 188 ' '
3 0.500 0.746 -0.051 643 188 ' '
4 1.000 0.754 0.050 643 188 ' '
