#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103666.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_4103666
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         'C144 H72 Mo6 O30'
_chemical_formula_sum            'C144 H72 Mo6 O30'
_chemical_formula_weight         2857.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.614(4)
_cell_length_b                   35.614(4)
_cell_length_c                   35.614(4)
_cell_measurement_reflns_used    4692
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.3011
_cell_measurement_theta_min      2.3579
_cell_volume                     45171(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2485
_diffrn_reflns_av_sigmaI/netI    0.2198
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105566
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    0.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             11424
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         13269
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.2644
_refine_ls_R_factor_gt           0.1061
_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)+(0.0300P)²+90.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                4413
_reflns_number_total             13269
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja1080794_si_002_06.cif
_cod_data_source_block           2B'
_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        45170(8)
_cod_database_code               4103666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+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
Mo1 Mo 0.28924(4) 0.55752(3) 0.15576(4) 0.0882(5) Uani 1 1 d D
Mo2 Mo 0.29454(4) 0.59990(3) 0.19683(3) 0.0823(4) Uani 1 1 d D
O1 O 0.2981(2) 0.5978(2) 0.1129(2) 0.112(3) Uani 1 1 d D
O2 O 0.3043(2) 0.6414(2) 0.1584(2) 0.105(3) Uani 1 1 d D
O3 O 0.43385(18) 0.8479(2) 0.2327(2) 0.098(2) Uani 1 1 d D
O4 O 0.3910(2) 0.8067(2) 0.2394(3) 0.098(2) Uani 1 1 d D
O5 O 0.4825(2) 0.80486(19) 0.2785(2) 0.087(2) Uani 1 1 d D
O6 O 0.4379(2) 0.7619(2) 0.2817(2) 0.087(2) Uani 1 1 d D
O7 O 0.3476(2) 0.54498(19) 0.1594(2) 0.094(3) Uani 1 1 d D
O8 O 0.3520(2) 0.58866(18) 0.2027(2) 0.085(3) Uani 1 1 d D
C1 C 0.30381(10) 0.63018(18) 0.12514(17) 0.1190(13) Uani 1 1 d D
C2 C 0.31070(14) 0.6572(2) 0.0932(2) 0.1190(13) Uani 1 1 d GD
C3 C 0.3044(2) 0.64767(18) 0.0559(3) 0.1190(13) Uani 1 1 d GD
H3A H 0.2955 0.6233 0.0496 0.143 Uiso 1 1 calc R
C4 C 0.3113(2) 0.6738(3) 0.02766(19) 0.1190(13) Uani 1 1 d GD
H4A H 0.3070 0.6672 0.0021 0.143 Uiso 1 1 calc R
C5 C 0.32442(19) 0.7094(2) 0.0368(3) 0.1190(13) Uani 1 1 d GD
C6 C 0.3307(2) 0.71889(19) 0.0741(3) 0.1190(13) Uani 1 1 d GD
H6A H 0.3396 0.7432 0.0803 0.143 Uiso 1 1 calc R
C7 C 0.3238(2) 0.6928(3) 0.1023(2) 0.1190(13) Uani 1 1 d GD
H7A H 0.3281 0.6993 0.1278 0.143 Uiso 1 1 calc R
C8 C 0.3334(3) 0.7411(2) 0.0102(3) 0.1190(13) Uani 1 1 d D
C9 C 0.34091(18) 0.7671(2) -0.0100(3) 0.1190(13) Uani 1 1 d D
C10 C 0.35049(16) 0.80094(19) -0.0336(2) 0.1190(13) Uani 1 1 d GD
C11 C 0.34350(19) 0.80056(19) -0.0720(3) 0.1190(13) Uani 1 1 d GD
H11A H 0.3327 0.7790 -0.0834 0.143 Uiso 1 1 calc R
C12 C 0.3523(2) 0.8317(3) -0.09377(14) 0.1190(13) Uani 1 1 d GD
H12A H 0.3475 0.8315 -0.1200 0.143 Uiso 1 1 calc R
C13 C 0.3681(2) 0.86330(19) -0.0771(2) 0.1190(13) Uani 1 1 d GD
H13A H 0.3742 0.8846 -0.0920 0.143 Uiso 1 1 calc R
C14 C 0.3751(2) 0.86369(19) -0.0387(2) 0.1190(13) Uani 1 1 d GD
H14A H 0.3859 0.8853 -0.0274 0.143 Uiso 1 1 calc R
C15 C 0.36630(18) 0.8325(3) -0.01698(13) 0.1190(13) Uani 1 1 d GD
C16 C 0.3730(3) 0.8306(4) 0.02486(14) 0.1190(13) Uani 1 1 d D
C17 C 0.3771(2) 0.8314(3) 0.05833(14) 0.1190(13) Uani 1 1 d D
C18 C 0.3855(3) 0.8306(2) 0.09990(14) 0.1190(13) Uani 1 1 d GD
C19 C 0.4158(3) 0.8499(2) 0.1150(2) 0.1190(13) Uani 1 1 d GD
H19A H 0.4319 0.8640 0.0991 0.143 Uiso 1 1 calc R
C20 C 0.4227(2) 0.8485(2) 0.1534(3) 0.1190(13) Uani 1 1 d GD
H20A H 0.4435 0.8616 0.1637 0.143 Uiso 1 1 calc R
C21 C 0.3992(3) 0.8278(2) 0.17670(14) 0.1190(13) Uani 1 1 d GD
C22 C 0.3688(2) 0.8085(2) 0.1616(2) 0.1190(13) Uani 1 1 d GD
H22A H 0.3527 0.7943 0.1775 0.143 Uiso 1 1 calc R
C23 C 0.3619(2) 0.8099(2) 0.1232(3) 0.1190(13) Uani 1 1 d GD
H23A H 0.3412 0.7967 0.1129 0.143 Uiso 1 1 calc R
C24 C 0.40895(18) 0.82797(19) 0.21797(14) 0.1190(13) Uani 1 1 d D
C25 C 0.47094(16) 0.77186(16) 0.27524(12) 0.1086(12) Uani 1 1 d D
C26 C 0.4989(2) 0.7426(2) 0.26278(11) 0.1086(12) Uani 1 1 d GD
C27 C 0.5372(3) 0.74929(17) 0.2594(2) 0.1086(12) Uani 1 1 d GD
H27A H 0.5471 0.7734 0.2651 0.130 Uiso 1 1 calc R
C28 C 0.56112(17) 0.7207(3) 0.2477(2) 0.1086(12) Uani 1 1 d GD
H28A H 0.5873 0.7253 0.2454 0.130 Uiso 1 1 calc R
C29 C 0.5467(2) 0.6854(2) 0.23945(16) 0.1086(12) Uani 1 1 d GD
C30 C 0.5084(3) 0.67867(17) 0.2428(2) 0.1086(12) Uani 1 1 d GD
H30A H 0.4986 0.6545 0.2371 0.130 Uiso 1 1 calc R
C31 C 0.48453(17) 0.7072(3) 0.2545(2) 0.1086(12) Uani 1 1 d GD
H31A H 0.4584 0.7026 0.2568 0.130 Uiso 1 1 calc R
C32 C 0.5718(3) 0.6537(2) 0.2267(2) 0.1086(12) Uani 1 1 d D
C33 C 0.5917(3) 0.6297(2) 0.2137(3) 0.1086(12) Uani 1 1 d D
C34 C 0.6178(2) 0.6019(2) 0.19531(16) 0.1086(12) Uani 1 1 d GD
C35 C 0.6559(2) 0.61012(16) 0.1932(2) 0.1086(12) Uani 1 1 d GD
H35A H 0.6652 0.6330 0.2033 0.130 Uiso 1 1 calc R
C36 C 0.68045(12) 0.5849(2) 0.1764(2) 0.1086(12) Uani 1 1 d GD
H36A H 0.7065 0.5905 0.1749 0.130 Uiso 1 1 calc R
C37 C 0.66690(19) 0.5514(2) 0.1616(2) 0.1086(12) Uani 1 1 d GD
H37A H 0.6837 0.5341 0.1501 0.130 Uiso 1 1 calc R
C38 C 0.6288(2) 0.54313(17) 0.1637(2) 0.1086(12) Uani 1 1 d GD
H38A H 0.6195 0.5202 0.1536 0.130 Uiso 1 1 calc R
C39 C 0.60427(12) 0.5684(2) 0.18056(18) 0.1086(12) Uani 1 1 d GD
C40 C 0.56265(12) 0.5611(3) 0.1837(3) 0.1086(12) Uani 1 1 d D
C41 C 0.52917(12) 0.55660(15) 0.1846(3) 0.1086(12) Uani 1 1 d D
C42 C 0.48677(12) 0.55777(18) 0.1817(3) 0.1086(12) Uani 1 1 d GD
C43 C 0.4659(2) 0.5428(2) 0.1523(2) 0.1086(12) Uani 1 1 d GD
H43A H 0.4782 0.5306 0.1320 0.130 Uiso 1 1 calc R
C44 C 0.4270(2) 0.54552(19) 0.1526(2) 0.1086(12) Uani 1 1 d GD
H44A H 0.4127 0.5353 0.1326 0.130 Uiso 1 1 calc R
C45 C 0.40891(12) 0.56327(16) 0.1823(3) 0.1086(12) Uani 1 1 d GD
C46 C 0.4298(2) 0.57828(19) 0.2117(2) 0.1086(12) Uani 1 1 d GD
H46A H 0.4174 0.5904 0.2320 0.130 Uiso 1 1 calc R
C47 C 0.4687(2) 0.5755(2) 0.2114(2) 0.1086(12) Uani 1 1 d GD
H47A H 0.4830 0.5858 0.2314 0.130 Uiso 1 1 calc R
C48 C 0.36657(12) 0.56529(18) 0.18091(18) 0.1086(12) Uani 1 1 d D
O9 O 0.2876(3) 0.5124(2) 0.1027(3) 0.144(3) Uani 1 1 d D
O10 O 0.2915(3) 0.6417(2) 0.2525(2) 0.144(3) Uani 1 1 d D
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'
O O 0.0106 0.0060 '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 O3 87.9(3) 6_566 6_566
O5 Mo1 Mo2 92.26(19) 6_566 .
O3 Mo1 Mo2 91.4(2) 6_566 .
O5 Mo1 O1 176.8(3) 6_566 .
O3 Mo1 O1 90.0(3) 6_566 .
Mo2 Mo1 O1 90.1(2) . .
O5 Mo1 O7 89.7(3) 6_566 .
O3 Mo1 O7 176.6(3) 6_566 .
Mo2 Mo1 O7 91.16(19) . .
O1 Mo1 O7 92.3(3) . .
O5 Mo1 O9 93.9(3) 6_566 .
O3 Mo1 O9 91.5(3) 6_566 .
Mo2 Mo1 O9 173.3(3) . .
O1 Mo1 O9 83.8(3) . .
O7 Mo1 O9 86.2(3) . .
O4 Mo2 O2 90.4(3) 6_566 .
O4 Mo2 O6 86.1(3) 6_566 6_566
O2 Mo2 O6 174.4(3) . 6_566
O4 Mo2 O8 177.4(3) 6_566 .
O2 Mo2 O8 92.2(3) . .
O6 Mo2 O8 91.2(3) 6_566 .
O4 Mo2 Mo1 89.1(2) 6_566 .
O2 Mo2 Mo1 93.92(19) . .
O6 Mo2 Mo1 90.45(19) 6_566 .
O8 Mo2 Mo1 91.1(2) . .
O4 Mo2 O10 84.9(3) 6_566 .
O2 Mo2 O10 96.3(3) . .
O6 Mo2 O10 79.0(3) 6_566 .
O8 Mo2 O10 94.4(3) . .
Mo1 Mo2 O10 168.2(3) . .
C1 O1 Mo1 113.3(6) . .
C1 O2 Mo2 113.6(6) . .
C24 O3 Mo1 119.1(6) . 12_665
C24 O4 Mo2 123.8(7) . 12_665
C25 O5 Mo1 115.8(5) . 12_665
C25 O6 Mo2 117.1(5) . 12_665
C48 O7 Mo1 116.2(6) . .
C48 O8 Mo2 118.1(5) . .
O2 C1 O1 129.0(7) . .
O2 C1 C2 120.5(8) . .
O1 C1 C2 110.5(8) . .
C3 C2 C7 120.0 . .
C3 C2 C1 122.6(8) . .
C7 C2 C1 117.4(8) . .
C4 C3 C2 120.0 . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 112.5(9) . .
C4 C5 C8 127.5(9) . .
C7 C6 C5 120.0 . .
C7 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
C9 C8 C5 177.8(14) . .
C8 C9 C10 177.1(13) . .
C11 C10 C15 120.0 . .
C11 C10 C9 120.0(9) . .
C15 C10 C9 120.0(9) . .
C12 C11 C10 120.0 . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C14 C15 C10 120.0 . .
C14 C15 C16 123.3(9) . .
C10 C15 C16 116.7(9) . .
C17 C16 C15 175.6(10) . .
C16 C17 C18 175.0(7) . .
C19 C18 C23 120.0 . .
C19 C18 C17 121.5(8) . .
C23 C18 C17 118.5(8) . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 C24 124.0(8) . .
C20 C21 C24 116.0(8) . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 H23A 120.0 . .
C18 C23 H23A 120.0 . .
O4 C24 O3 116.6(7) . .
O4 C24 C21 118.3(9) . .
O3 C24 C21 125.1(9) . .
O5 C25 O6 124.1(6) . .
O5 C25 C26 117.4(7) . .
O6 C25 C26 118.5(7) . .
C27 C26 C31 120.0 . .
C27 C26 C25 123.6(7) . .
C31 C26 C25 116.4(7) . .
C28 C27 C26 120.0 . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 C32 118.5(8) . .
C28 C29 C32 121.5(9) . .
C29 C30 C31 120.0 . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 H31A 120.0 . .
C26 C31 H31A 120.0 . .
C33 C32 C29 174.8(6) . .
C32 C33 C34 175.5(9) . .
C35 C34 C39 120.0 . .
C35 C34 C33 119.1(8) . .
C39 C34 C33 120.9(8) . .
C34 C35 C36 120.0 . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C38 C39 C34 120.0 . .
C38 C39 C40 122.6(8) . .
C34 C39 C40 117.4(8) . .
C41 C40 C39 176.4(7) . .
C40 C41 C42 169.3(5) . .
C43 C42 C47 120.0 . .
C43 C42 C41 125.1(8) . .
C47 C42 C41 115.0(8) . .
C44 C43 C42 120.0 . .
C44 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 C48 117.2(8) . .
C46 C45 C48 122.8(8) . .
C47 C46 C45 120.0 . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C46 C47 C42 120.0 . .
C46 C47 H47A 120.0 . .
C42 C47 H47A 120.0 . .
O7 C48 O8 122.7(7) . .
O7 C48 C45 122.1(8) . .
O8 C48 C45 115.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 2.035(8) 6_566
Mo1 O3 2.040(9) 6_566
Mo1 Mo2 2.1102(18) .
Mo1 O1 2.119(9) .
Mo1 O7 2.131(9) .
Mo1 O9 2.481(7) .
Mo2 O4 1.994(10) 6_566
Mo2 O2 2.045(9) .
Mo2 O6 2.047(8) 6_566
Mo2 O8 2.095(8) .
Mo2 O10 2.482(7) .
O1 C1 1.250(10) .
O2 C1 1.250(10) .
O3 C24 1.250(10) .
O3 Mo1 2.040(9) 12_665
O4 C24 1.250(10) .
O4 Mo2 1.994(10) 12_665
O5 C25 1.250(10) .
O5 Mo1 2.036(8) 12_665
O6 C25 1.250(10) .
O6 Mo2 2.047(8) 12_665
O7 C48 1.250(10) .
O8 C48 1.250(10) .
C1 C2 1.510(10) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 H4A 0.9500 .
C5 C6 1.3900 .
C5 C8 1.508(12) .
C6 C7 1.3900 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.200(7) .
C9 C10 1.508(11) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 H14A 0.9500 .
C15 C16 1.511(7) .
C16 C17 1.201(8) .
C17 C18 1.511(7) .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19A 0.9500 .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 C22 1.3900 .
C21 C24 1.510(10) .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C25 C26 1.510(10) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 H28A 0.9500 .
C29 C30 1.3900 .
C29 C32 1.510(11) .
C30 C31 1.3900 .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C32 C33 1.201(7) .
C33 C34 1.508(12) .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 C38 1.3900 .
C37 H37A 0.9500 .
C38 C39 1.3900 .
C38 H38A 0.9500 .
C39 C40 1.509(6) .
C40 C41 1.204(7) .
C41 C42 1.514(6) .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 C46 1.3900 .
C45 C48 1.510(10) .
C46 C47 1.3900 .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
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 -0.001 -0.005 -0.002 13996 5096 ' '
2 0.449 -0.120 -0.003 10208 3896 ' '
