#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103673.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_4103673
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         'C288 H144 Mo24 O120'
_chemical_formula_sum            'C288 H144 Mo24 O120'
_chemical_formula_weight         7826.59
_chemical_name_systematic
; 
 ? 
;
_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   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                120.00
_cell_formula_units_Z            2
_cell_length_a                   33.052(2)
_cell_length_b                   33.052(2)
_cell_length_c                   33.833(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.4905
_cell_measurement_theta_min      2.2177
_cell_volume                     32009(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1639
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            308668
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    0.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         19068
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0768
_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+150.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                9896
_reflns_number_total             19068
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja1080794_si_002_13.cif
_cod_data_source_block           4D
_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_database_code               4103673
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 0.60946(3) -0.02611(3) 0.2500 0.0403(2) Uani 1 2 d SD . .
Mo2 Mo 0.59810(3) -0.09552(3) 0.2500 0.0464(2) Uani 1 2 d SD . .
Mo3 Mo 0.96676(3) 0.27466(3) 0.2500 0.0556(3) Uani 1 2 d SD . .
Mo4 Mo 1.02532(3) 0.26391(3) 0.2500 0.0547(3) Uani 1 2 d SD . .
Mo5 Mo 0.74518(2) 0.19357(2) -0.010675(18) 0.04887(18) Uani 1 1 d D . .
Mo6 Mo 0.75988(2) 0.16600(2) -0.062083(19) 0.05109(19) Uani 1 1 d D . .
O1 O 0.9193(2) 0.2024(2) 0.2500 0.065(2) Uani 1 2 d S . .
O2 O 0.9796(2) 0.1912(2) 0.2500 0.070(2) Uani 1 2 d S . .
O3 O 0.6824(2) 0.0012(2) 0.2500 0.0458(17) Uani 1 2 d S . .
O4 O 0.6704(2) -0.0710(2) 0.2500 0.057(2) Uani 1 2 d S . .
O5 O 1.0494(2) 0.58706(19) 0.2500 0.0337(15) Uani 1 2 d S . .
O6 O 1.12283(18) 0.6475(2) 0.2500 0.0345(15) Uani 1 2 d S . .
O7 O 1.0111(2) 0.3467(2) 0.2500 0.058(2) Uani 1 2 d S . .
O8 O 1.0727(2) 0.3358(2) 0.2500 0.061(2) Uani 1 2 d S . .
O9 O 0.96382(15) 0.27218(16) 0.18843(15) 0.0652(7) Uani 1 1 d D . .
O10 O 1.02414(14) 0.26157(17) 0.18770(15) 0.0652(7) Uani 1 1 d D . .
O19 O 0.61166(16) -0.02388(13) 0.18824(14) 0.0583(6) Uani 1 1 d D . .
O20 O 0.60015(16) -0.09507(13) 0.18758(13) 0.0583(6) Uani 1 1 d D . .
C1 C 0.9370(4) 0.1750(4) 0.2500 0.0726(11) Uani 1 2 d S . .
C2 C 0.90395(16) 0.12397(13) 0.2500 0.0726(11) Uani 1 2 d SD . .
C3 C 0.92226(12) 0.09416(17) 0.2500 0.0726(11) Uani 1 2 d SD . .
H3A H 0.9551 0.1067 0.2500 0.087 Uiso 1 2 calc SR . .
C4 C 0.89246(13) 0.04605(17) 0.2500 0.0726(11) Uani 1 2 d SD . .
H4A H 0.9050 0.0257 0.2500 0.087 Uiso 1 2 calc SR . .
C5 C 0.84434(13) 0.02772(13) 0.2500 0.0726(11) Uani 1 2 d SD . .
C6 C 0.81453(16) -0.02039(12) 0.2500 0.0726(11) Uani 1 2 d SD . .
H6A H 0.8270 -0.0408 0.2500 0.087 Uiso 1 2 calc SR . .
C7 C 0.76642(15) -0.03870(13) 0.2500 0.0726(11) Uani 1 2 d SD . .
H7A H 0.7461 -0.0716 0.2500 0.087 Uiso 1 2 calc SR . .
C8 C 0.74812(12) -0.00889(18) 0.2500 0.0726(11) Uani 1 2 d SD . .
C9 C 0.77793(13) 0.03922(17) 0.2500 0.0726(11) Uani 1 2 d SD . .
H9A H 0.7654 0.0596 0.2500 0.087 Uiso 1 2 calc SR . .
C10 C 0.82604(13) 0.05753(13) 0.2500 0.0726(11) Uani 1 2 d SD . .
C11 C 0.85584(17) 0.10564(13) 0.2500 0.0726(11) Uani 1 2 d SD . .
H11A H 0.8433 0.1260 0.2500 0.087 Uiso 1 2 calc SR . .
C12 C 0.6973(4) -0.0279(4) 0.2500 0.0726(11) Uani 1 2 d S . .
C13 C 1.0939(3) 0.6041(3) 0.2500 0.035(2) Uani 1 2 d S . .
C14 C 1.11270(19) 0.57184(15) 0.2500 0.0762(13) Uani 1 2 d SD . .
C15 C 1.16074(18) 0.58967(12) 0.2500 0.0762(13) Uani 1 2 d SD . .
H15A H 1.1814 0.6225 0.2500 0.091 Uiso 1 2 calc SR . .
C16 C 1.17857(13) 0.55947(13) 0.2500 0.0762(13) Uani 1 2 d SD . .
H16A H 1.2114 0.5717 0.2500 0.091 Uiso 1 2 calc SR . .
C17 C 1.14838(12) 0.51142(12) 0.2500 0.0762(13) Uani 1 2 d SD . .
C18 C 1.16619(14) 0.48119(16) 0.2500 0.0762(13) Uani 1 2 d SD . .
H18A H 1.1990 0.4934 0.2500 0.091 Uiso 1 2 calc SR . .
C19 C 1.13597(19) 0.43316(15) 0.2500 0.0762(13) Uani 1 2 d SD . .
H19A H 1.1481 0.4125 0.2500 0.091 Uiso 1 2 calc SR . .
C20 C 1.08793(18) 0.41534(12) 0.2500 0.0762(13) Uani 1 2 d SD . .
C21 C 1.07012(13) 0.44557(13) 0.2500 0.0762(13) Uani 1 2 d SD . .
H21A H 1.0373 0.4334 0.2500 0.091 Uiso 1 2 calc SR . .
C22 C 1.10034(12) 0.49359(13) 0.2500 0.0762(13) Uani 1 2 d SD . .
C23 C 1.08251(14) 0.52380(16) 0.2500 0.0762(13) Uani 1 2 d SD . .
H23A H 1.0497 0.5116 0.2500 0.091 Uiso 1 2 calc SR . .
C24 C 1.0556(4) 0.3627(4) 0.2500 0.065(3) Uani 1 2 d S . .
O11 O 0.8026(4) 0.2008(4) 0.0181(6) 0.0652(7) Uani 0.55 1 d PD A 1
O12 O 0.8159(4) 0.1701(4) -0.0343(4) 0.0652(7) Uani 0.55 1 d PD A 1
C25 C 0.98814(12) 0.25778(10) 0.17200(9) 0.0652(7) Uani 0.55 1 d PD A 1
C26 C 0.97189(18) 0.23534(9) 0.13188(9) 0.0652(7) Uani 0.55 1 d PD A 1
C27 C 0.99669(17) 0.21664(16) 0.11385(14) 0.0652(7) Uani 0.55 1 d PD A 1
H27A H 1.0230 0.2182 0.1268 0.078 Uiso 0.55 1 calc PR A 1
C28 C 0.98305(16) 0.19563(19) 0.07694(15) 0.0652(7) Uani 0.55 1 d PD A 1
H28A H 1.0000 0.1829 0.0646 0.078 Uiso 0.55 1 calc PR A 1
C29 C 0.94460(14) 0.19330(14) 0.05803(11) 0.0652(7) Uani 0.55 1 d PD A 1
C30 C 0.93096(18) 0.17229(19) 0.02111(12) 0.0652(7) Uani 0.55 1 d PD A 1
H30A H 0.9479 0.1595 0.0088 0.078 Uiso 0.55 1 calc PR A 1
C31 C 0.89251(18) 0.16996(19) 0.00220(12) 0.0652(7) Uani 0.55 1 d PD A 1
H31A H 0.8832 0.1556 -0.0230 0.078 Uiso 0.55 1 calc PR A 1
C32 C 0.86769(15) 0.18866(19) 0.02022(16) 0.0652(7) Uani 0.55 1 d PD A 1
C33 C 0.88134(14) 0.20968(17) 0.05713(16) 0.0652(7) Uani 0.55 1 d PD A 1
H33A H 0.8644 0.2225 0.0694 0.078 Uiso 0.55 1 calc PR A 1
C34 C 0.91979(13) 0.21200(11) 0.07605(11) 0.0652(7) Uani 0.55 1 d PD A 1
C35 C 0.93344(17) 0.23302(11) 0.11296(11) 0.0652(7) Uani 0.55 1 d PD A 1
H35A H 0.9165 0.2458 0.1253 0.078 Uiso 0.55 1 calc PR A 1
C36 C 0.82586(19) 0.1864(3) 0.0000(3) 0.0652(7) Uani 0.55 1 d PD A 1
O11' O 0.8102(5) 0.2073(5) 0.0164(8) 0.0652(7) Uani 0.45 1 d PD A 2
O12' O 0.8283(4) 0.1802(5) -0.0365(5) 0.0652(7) Uani 0.45 1 d PD A 2
C25' C 0.99123(12) 0.26278(9) 0.17063(9) 0.0652(7) Uani 0.45 1 d PD A 2
C26' C 0.9863(2) 0.25218(9) 0.12692(10) 0.0652(7) Uani 0.45 1 d PD A 2
C27' C 1.02074(19) 0.25256(17) 0.10312(14) 0.0652(7) Uani 0.45 1 d PD A 2
H27B H 1.0500 0.2599 0.1142 0.078 Uiso 0.45 1 calc PR A 2
C28' C 1.01235(16) 0.2422(2) 0.06310(14) 0.0652(7) Uani 0.45 1 d PD A 2
H28B H 1.0359 0.2425 0.0468 0.078 Uiso 0.45 1 calc PR A 2
C29' C 0.96948(16) 0.23148(16) 0.04687(10) 0.0652(7) Uani 0.45 1 d PD A 2
C30' C 0.9611(2) 0.2211(2) 0.00685(11) 0.0652(7) Uani 0.45 1 d PD A 2
H30B H 0.9846 0.2214 -0.0094 0.078 Uiso 0.45 1 calc PR A 2
C31' C 0.9182(2) 0.2104(2) -0.00938(14) 0.0652(7) Uani 0.45 1 d PD A 2
H31B H 0.9125 0.2033 -0.0367 0.078 Uiso 0.45 1 calc PR A 2
C32' C 0.8837(2) 0.2100(2) 0.0144(2) 0.0652(7) Uani 0.45 1 d PD A 2
C33' C 0.89213(17) 0.22038(19) 0.0544(2) 0.0652(7) Uani 0.45 1 d PD A 2
H33B H 0.8686 0.2201 0.0707 0.078 Uiso 0.45 1 calc PR A 2
C34' C 0.93501(16) 0.23111(12) 0.07067(12) 0.0652(7) Uani 0.45 1 d PD A 2
C35' C 0.9434(2) 0.24147(12) 0.11069(12) 0.0652(7) Uani 0.45 1 d PD A 2
H35B H 0.9198 0.2412 0.1269 0.078 Uiso 0.45 1 calc PR A 2
C36' C 0.8370(2) 0.1984(3) -0.0029(4) 0.0652(7) Uani 0.45 1 d PD A 2
O13 O 0.7741(3) 0.2589(7) -0.0366(4) 0.0497(8) Uani 0.50 1 d PD A 1
O14 O 0.7891(3) 0.2289(5) -0.0907(4) 0.0497(8) Uani 0.50 1 d PD A 1
O15 O 0.8083(3) 0.4944(4) -0.0385(3) 0.0497(8) Uani 0.50 1 d PD A 1
O16 O 0.8367(3) 0.5383(3) -0.0914(3) 0.0497(8) Uani 0.50 1 d PD A 1
C37 C 0.78716(17) 0.2602(2) -0.0715(3) 0.0497(8) Uani 0.50 1 d PD A 1
C38 C 0.80270(9) 0.30534(18) -0.0934(2) 0.0497(8) Uani 0.50 1 d PD A 1
C39 C 0.81916(13) 0.31166(18) -0.1321(2) 0.0497(8) Uani 0.50 1 d PD A 1
H39A H 0.8209 0.2872 -0.1453 0.060 Uiso 0.50 1 calc PR A 1
C40 C 0.83315(18) 0.3538(2) -0.15131(17) 0.0497(8) Uani 0.50 1 d PD A 1
H40A H 0.8444 0.3581 -0.1777 0.060 Uiso 0.50 1 calc PR A 1
C41 C 0.83068(14) 0.38959(18) -0.13196(15) 0.0497(8) Uani 0.50 1 d PD A 1
C42 C 0.8447(2) 0.43172(19) -0.15121(17) 0.0497(8) Uani 0.50 1 d PD A 1
H42A H 0.8559 0.4360 -0.1776 0.060 Uiso 0.50 1 calc PR A 1
C43 C 0.84219(18) 0.46752(18) -0.1319(2) 0.0497(8) Uani 0.50 1 d PD A 1
H43A H 0.8518 0.4963 -0.1450 0.060 Uiso 0.50 1 calc PR A 1
C44 C 0.82573(16) 0.4612(2) -0.0932(2) 0.0497(8) Uani 0.50 1 d PD A 1
C45 C 0.81175(14) 0.4191(2) -0.07399(17) 0.0497(8) Uani 0.50 1 d PD A 1
H45A H 0.8005 0.4148 -0.0476 0.060 Uiso 0.50 1 calc PR A 1
C46 C 0.81422(10) 0.38327(19) -0.09334(15) 0.0497(8) Uani 0.50 1 d PD A 1
C47 C 0.80023(11) 0.3411(2) -0.07409(17) 0.0497(8) Uani 0.50 1 d PD A 1
H47A H 0.7890 0.3368 -0.0477 0.060 Uiso 0.50 1 calc PR A 1
C48 C 0.8235(2) 0.5008(2) -0.0731(3) 0.0497(8) Uani 0.50 1 d PD A 1
O13' O 0.7851(3) 0.2638(7) -0.0330(3) 0.0497(8) Uani 0.50 1 d PD A 2
O14' O 0.8010(4) 0.2370(4) -0.0853(4) 0.0497(8) Uani 0.50 1 d PD A 2
O15' O 0.8253(3) 0.5046(4) -0.0334(3) 0.0497(8) Uani 0.50 1 d PD A 2
O16' O 0.8552(3) 0.5487(3) -0.0867(3) 0.0497(8) Uani 0.50 1 d PD A 2
C37' C 0.80119(18) 0.2701(2) -0.0673(3) 0.0497(8) Uani 0.50 1 d PD A 2
C38' C 0.82082(9) 0.31715(18) -0.0872(2) 0.0497(8) Uani 0.50 1 d PD A 2
C39' C 0.84346(14) 0.32514(18) -0.1234(2) 0.0497(8) Uani 0.50 1 d PD A 2
H39B H 0.8466 0.3010 -0.1357 0.060 Uiso 0.50 1 calc PR A 2
C40' C 0.86150(17) 0.3685(2) -0.14163(17) 0.0497(8) Uani 0.50 1 d PD A 2
H40B H 0.8770 0.3739 -0.1664 0.060 Uiso 0.50 1 calc PR A 2
C41' C 0.85693(14) 0.40379(18) -0.12368(15) 0.0497(8) Uani 0.50 1 d PD A 2
C42' C 0.8750(2) 0.44710(19) -0.14193(17) 0.0497(8) Uani 0.50 1 d PD A 2
H42B H 0.8904 0.4526 -0.1667 0.060 Uiso 0.50 1 calc PR A 2
C43' C 0.87039(19) 0.48244(18) -0.1240(2) 0.0497(8) Uani 0.50 1 d PD A 2
H43B H 0.8827 0.5120 -0.1365 0.060 Uiso 0.50 1 calc PR A 2
C44' C 0.84777(17) 0.4745(2) -0.0878(2) 0.0497(8) Uani 0.50 1 d PD A 2
C45' C 0.82972(15) 0.4312(2) -0.06952(17) 0.0497(8) Uani 0.50 1 d PD A 2
H45B H 0.8143 0.4257 -0.0448 0.060 Uiso 0.50 1 calc PR A 2
C46' C 0.83430(11) 0.39581(19) -0.08747(15) 0.0497(8) Uani 0.50 1 d PD A 2
C47' C 0.81626(11) 0.3525(2) -0.06922(17) 0.0497(8) Uani 0.50 1 d PD A 2
H47B H 0.8008 0.3470 -0.0445 0.060 Uiso 0.50 1 calc PR A 2
C48' C 0.8421(2) 0.5120(3) -0.0674(3) 0.0497(8) Uani 0.50 1 d PD A 2
O17 O 0.7014(3) 0.1289(3) 0.0127(4) 0.0583(6) Uani 0.50 1 d PD A 1
O18 O 0.7154(3) 0.1003(4) -0.0404(3) 0.0583(6) Uani 0.50 1 d PD A 1
C49 C 0.69831(7) 0.09512(16) -0.0065(2) 0.0583(6) Uani 0.50 1 d PD A 1
C50 C 0.67353(8) 0.04652(16) 0.01085(18) 0.0583(6) Uani 0.50 1 d PD A 1
C51 C 0.65712(16) 0.0072(2) -0.01310(12) 0.0583(6) Uani 0.50 1 d PD A 1
H51A H 0.6614 0.0107 -0.0409 0.070 Uiso 0.50 1 calc PR A 1
C52 C 0.6344(2) -0.03711(17) 0.00367(9) 0.0583(6) Uani 0.50 1 d PD A 1
H52A H 0.6232 -0.0640 -0.0127 0.070 Uiso 0.50 1 calc PR A 1
C53 C 0.62816(16) -0.04217(14) 0.04438(9) 0.0583(6) Uani 0.50 1 d PD A 1
C54 C 0.6055(2) -0.08649(15) 0.06118(13) 0.0583(6) Uani 0.50 1 d PD A 1
H54A H 0.5943 -0.1134 0.0448 0.070 Uiso 0.50 1 calc PR A 1
C55 C 0.59921(19) -0.0915(2) 0.10187(14) 0.0583(6) Uani 0.50 1 d PD A 1
H55A H 0.5837 -0.1218 0.1133 0.070 Uiso 0.50 1 calc PR A 1
C56 C 0.61561(16) -0.0522(3) 0.12584(9) 0.0583(6) Uani 0.50 1 d PD A 1
C57 C 0.63829(13) -0.0079(2) 0.10903(10) 0.0583(6) Uani 0.50 1 d PD A 1
H57A H 0.6495 0.0189 0.1254 0.070 Uiso 0.50 1 calc PR A 1
C58 C 0.64457(10) -0.00287(15) 0.06833(11) 0.0583(6) Uani 0.50 1 d PD A 1
C59 C 0.66725(8) 0.04146(14) 0.05155(17) 0.0583(6) Uani 0.50 1 d PD A 1
H59A H 0.6785 0.0683 0.0679 0.070 Uiso 0.50 1 calc PR A 1
C60 C 0.60855(9) -0.05830(12) 0.17005(9) 0.0583(6) Uani 0.50 1 d PD A 1
O17' O 0.7147(3) 0.1255(3) 0.0161(3) 0.0583(6) Uani 0.50 1 d PD A 2
O18' O 0.7309(3) 0.0978(4) -0.0376(3) 0.0583(6) Uani 0.50 1 d PD A 2
C49' C 0.71559(7) 0.09367(17) -0.0031(2) 0.0583(6) Uani 0.50 1 d PD A 2
C50' C 0.69683(9) 0.04667(16) 0.01663(17) 0.0583(6) Uani 0.50 1 d PD A 2
C51' C 0.69621(16) 0.0102(2) -0.00431(12) 0.0583(6) Uani 0.50 1 d PD A 2
H51B H 0.7075 0.0150 -0.0307 0.070 Uiso 0.50 1 calc PR A 2
C52' C 0.6791(2) -0.03334(18) 0.01338(11) 0.0583(6) Uani 0.50 1 d PD A 2
H52B H 0.6786 -0.0583 -0.0009 0.070 Uiso 0.50 1 calc PR A 2
C53' C 0.66256(16) -0.04036(15) 0.05200(10) 0.0583(6) Uani 0.50 1 d PD A 2
C54' C 0.6454(2) -0.08387(16) 0.06968(13) 0.0583(6) Uani 0.50 1 d PD A 2
H54B H 0.6450 -0.1088 0.0554 0.070 Uiso 0.50 1 calc PR A 2
C55' C 0.62891(18) -0.0909(2) 0.10830(13) 0.0583(6) Uani 0.50 1 d PD A 2
H55B H 0.6172 -0.1206 0.1204 0.070 Uiso 0.50 1 calc PR A 2
C56' C 0.62954(11) -0.0544(2) 0.12923(8) 0.0583(6) Uani 0.50 1 d PD A 2
C57' C 0.64666(10) -0.0109(2) 0.11156(11) 0.0583(6) Uani 0.50 1 d PD A 2
H57B H 0.6471 0.0140 0.1259 0.070 Uiso 0.50 1 calc PR A 2
C58' C 0.66318(9) -0.00386(15) 0.07294(11) 0.0583(6) Uani 0.50 1 d PD A 2
C59' C 0.68032(9) 0.03965(14) 0.05525(16) 0.0583(6) Uani 0.50 1 d PD A 2
H59B H 0.6807 0.0646 0.0696 0.070 Uiso 0.50 1 calc PR A 2
C60' C 0.61288(10) -0.05673(12) 0.17113(8) 0.0583(6) Uani 0.50 1 d PD A 2
O1S O 0.6279(3) 0.05401(11) 0.2500 0.098(3) Uani 1 2 d SD . .
O2S O 0.5701(3) -0.17804(8) 0.2500 0.107(3) Uani 1 2 d SD . .
O3S O 0.9063(2) 0.2948(3) 0.2500 0.108(3) Uani 1 2 d SD . .
O4S O 1.0768(3) 0.2323(3) 0.2500 0.121(4) Uani 1 2 d SD . .
O5S O 0.7255(3) 0.2231(2) 0.04669(12) 0.111(2) Uani 1 1 d D A .
O6S O 0.7862(3) 0.1383(3) -0.11641(15) 0.146(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
O19 Mo1 O19 176.0(2) . 10_556
O19 Mo1 O5 91.50(13) . 3_665
O19 Mo1 O5 91.50(13) 10_556 3_665
O19 Mo1 O3 88.43(13) . .
O19 Mo1 O3 88.43(13) 10_556 .
O5 Mo1 O3 176.7(2) 3_665 .
O19 Mo1 Mo2 91.27(10) . .
O19 Mo1 Mo2 91.27(10) 10_556 .
O5 Mo1 Mo2 92.69(16) 3_665 .
O3 Mo1 Mo2 90.57(16) . .
O19 Mo1 O1S 88.63(10) . .
O19 Mo1 O1S 88.63(10) 10_556 .
O5 Mo1 O1S 91.3(3) 3_665 .
O3 Mo1 O1S 85.5(3) . .
Mo2 Mo1 O1S 176.0(2) . .
O4 Mo2 O20 88.34(13) . 10_556
O4 Mo2 O20 88.34(13) . .
O20 Mo2 O20 176.7(3) 10_556 .
O4 Mo2 O6 177.9(2) . 3_665
O20 Mo2 O6 91.65(13) 10_556 3_665
O20 Mo2 O6 91.65(13) . 3_665
O4 Mo2 Mo1 91.75(16) . .
O20 Mo2 Mo1 90.26(10) 10_556 .
O20 Mo2 Mo1 90.26(10) . .
O6 Mo2 Mo1 90.36(15) 3_665 .
O4 Mo2 O2S 99.0(3) . .
O20 Mo2 O2S 90.05(10) 10_556 .
O20 Mo2 O2S 90.05(10) . .
O6 Mo2 O2S 78.9(3) 3_665 .
Mo1 Mo2 O2S 169.3(2) . .
O7 Mo3 O9 92.14(13) . 10_556
O7 Mo3 O9 92.14(13) . .
O9 Mo3 O9 175.0(3) 10_556 .
O7 Mo3 O1 177.3(3) . .
O9 Mo3 O1 87.80(13) 10_556 .
O9 Mo3 O1 87.80(13) . .
O7 Mo3 Mo4 90.73(17) . .
O9 Mo3 Mo4 91.24(11) 10_556 .
O9 Mo3 Mo4 91.24(11) . .
O1 Mo3 Mo4 91.97(19) . .
O7 Mo3 O3S 83.7(3) . .
O9 Mo3 O3S 88.97(11) 10_556 .
O9 Mo3 O3S 88.97(11) . .
O1 Mo3 O3S 93.6(3) . .
Mo4 Mo3 O3S 174.4(2) . .
O8 Mo4 O2 178.0(2) . .
O8 Mo4 O10 91.80(14) . 10_556
O2 Mo4 O10 88.19(14) . 10_556
O8 Mo4 O10 91.80(14) . .
O2 Mo4 O10 88.19(14) . .
O10 Mo4 O10 176.3(3) 10_556 .
O8 Mo4 Mo3 92.12(18) . .
O2 Mo4 Mo3 89.88(17) . .
O10 Mo4 Mo3 90.26(11) 10_556 .
O10 Mo4 Mo3 90.26(11) . .
O8 Mo4 O4S 101.7(3) . .
O2 Mo4 O4S 76.3(3) . .
O10 Mo4 O4S 89.31(11) 10_556 .
O10 Mo4 O4S 89.32(11) . .
Mo3 Mo4 O4S 166.1(2) . .
O11 Mo5 O17 93.9(4) . .
O11 Mo5 O13 99.4(4) . .
O17 Mo5 O13 165.8(4) . .
O11 Mo5 O15' 168.9(5) . 3_665
O17 Mo5 O15' 75.1(3) . 3_665
O13 Mo5 O15' 91.4(3) . 3_665
O11 Mo5 Mo6 92.4(4) . .
O17 Mo5 Mo6 93.5(3) . .
O13 Mo5 Mo6 90.9(4) . .
O15' Mo5 Mo6 90.0(3) 3_665 .
O11 Mo5 O15 174.9(4) . 3_665
O17 Mo5 O15 88.9(3) . 3_665
O13 Mo5 O15 77.5(4) . 3_665
O15' Mo5 O15 14.0(3) 3_665 3_665
Mo6 Mo5 O15 91.6(3) . 3_665
O11 Mo5 O13' 90.6(4) . .
O17 Mo5 O13' 173.1(4) . .
O13 Mo5 O13' 8.9(5) . .
O15' Mo5 O13' 100.2(4) 3_665 .
Mo6 Mo5 O13' 91.5(4) . .
O15 Mo5 O13' 86.3(3) 3_665 .
O11 Mo5 O17' 80.9(4) . .
O17 Mo5 O17' 13.9(3) . .
O13 Mo5 O17' 179.7(4) . .
O15' Mo5 O17' 88.3(3) 3_665 .
Mo6 Mo5 O17' 89.1(2) . .
O15 Mo5 O17' 102.2(3) 3_665 .
O13' Mo5 O17' 171.5(4) . .
O11 Mo5 O11' 5.6(8) . .
O17 Mo5 O11' 99.4(5) . .
O13 Mo5 O11' 93.9(5) . .
O15' Mo5 O11' 174.5(5) 3_665 .
Mo6 Mo5 O11' 91.2(5) . .
O15 Mo5 O11' 171.0(4) 3_665 .
O13' Mo5 O11' 85.1(5) . .
O17' Mo5 O11' 86.4(5) . .
O11 Mo5 O5S 89.5(5) . .
O17 Mo5 O5S 85.3(3) . .
O13 Mo5 O5S 89.8(5) . .
O15' Mo5 O5S 87.9(3) 3_665 .
Mo6 Mo5 O5S 177.82(19) . .
O15 Mo5 O5S 86.5(3) 3_665 .
O13' Mo5 O5S 89.5(5) . .
O17' Mo5 O5S 90.2(3) . .
O11' Mo5 O5S 90.8(5) . .
O12 Mo6 O14 101.6(4) . .
O12 Mo6 O18 93.0(4) . .
O14 Mo6 O18 165.4(4) . .
O12 Mo6 O16' 166.3(4) . 3_665
O14 Mo6 O16' 91.9(4) . 3_665
O18 Mo6 O16' 73.5(4) . 3_665
O12 Mo6 O16 178.7(4) . 3_665
O14 Mo6 O16 77.3(4) . 3_665
O18 Mo6 O16 88.1(4) . 3_665
O16' Mo6 O16 15.0(4) 3_665 3_665
O12 Mo6 O18' 78.6(4) . .
O14 Mo6 O18' 174.2(4) . .
O18 Mo6 O18' 15.4(3) . .
O16' Mo6 O18' 87.7(3) 3_665 .
O16 Mo6 O18' 102.6(3) 3_665 .
O12 Mo6 Mo5 89.3(3) . .
O14 Mo6 Mo5 92.6(4) . .
O18 Mo6 Mo5 88.0(2) . .
O16' Mo6 Mo5 92.5(3) 3_665 .
O16 Mo6 Mo5 90.1(3) 3_665 .
O18' Mo6 Mo5 93.3(2) . .
O12 Mo6 O14' 92.2(4) . .
O14 Mo6 O14' 9.9(5) . .
O18 Mo6 O14' 174.1(4) . .
O16' Mo6 O14' 101.5(4) 3_665 .
O16 Mo6 O14' 86.6(3) 3_665 .
O18' Mo6 O14' 170.4(4) . .
Mo5 Mo6 O14' 89.2(4) . .
O12 Mo6 O12' 8.4(6) . .
O14 Mo6 O12' 93.2(5) . .
O18 Mo6 O12' 101.4(5) . .
O16' Mo6 O12' 173.6(5) 3_665 .
O16 Mo6 O12' 170.5(5) 3_665 .
O18' Mo6 O12' 86.8(4) . .
Mo5 Mo6 O12' 91.0(4) . .
O14' Mo6 O12' 83.9(5) . .
O12 Mo6 O6S 83.6(4) . .
O14 Mo6 O6S 87.0(4) . .
O18 Mo6 O6S 94.3(3) . .
O16' Mo6 O6S 94.9(3) 3_665 .
O16 Mo6 O6S 96.9(3) 3_665 .
O18' Mo6 O6S 87.2(3) . .
Mo5 Mo6 O6S 172.6(2) . .
O14' Mo6 O6S 89.1(4) . .
O12' Mo6 O6S 81.7(4) . .
C1 O1 Mo3 116.8(7) . .
C1 O2 Mo4 120.5(7) . .
C12 O3 Mo1 117.7(6) . .
C12 O4 Mo2 117.7(7) . .
C13 O5 Mo1 116.2(6) . 2_655
C13 O6 Mo2 117.5(6) . 2_655
C24 O7 Mo3 118.3(6) . .
C24 O8 Mo4 116.9(7) . .
C25' O9 Mo3 117.8(3) . .
C25 O9 Mo3 115.6(3) . .
C25' O10 Mo4 117.5(3) . .
C25 O10 Mo4 115.3(3) . .
C60' O19 Mo1 116.7(3) . .
C60 O19 Mo1 118.3(3) . .
C60' O20 Mo2 116.5(3) . .
C60 O20 Mo2 118.1(3) . .
O2 C1 O1 120.8(10) . .
O2 C1 C2 121.8(10) . .
O1 C1 C2 117.3(9) . .
C11 C2 C3 119.97 . .
C11 C2 C1 121.9(6) . .
C3 C2 C1 118.1(6) . .
C4 C3 C2 120.01 . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.02 . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C6 C5 C10 119.99 . .
C6 C5 C4 120.04 . .
C10 C5 C4 119.97 . .
C7 C6 C5 120.00 . .
C7 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
C8 C7 C6 120.00 . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C7 C8 C9 120.01 . .
C7 C8 C12 120.4(6) . .
C9 C8 C12 119.6(6) . .
C10 C9 C8 120.00 . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C11 C10 C9 119.99 . .
C11 C10 C5 120.01 . .
C9 C10 C5 120.00 . .
C10 C11 C2 120.02 . .
C10 C11 H11A 120.0 . .
C2 C11 H11A 120.0 . .
O4 C12 O3 122.3(10) . .
O4 C12 C8 119.9(9) . .
O3 C12 C8 117.7(9) . .
O6 C13 O5 123.2(9) . .
O6 C13 C14 117.7(8) . .
O5 C13 C14 119.1(8) . .
C23 C14 C15 119.98 . .
C23 C14 C13 120.2(5) . .
C15 C14 C13 119.8(5) . .
C16 C15 C14 120.01 . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C17 120.02 . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C22 C17 C18 119.97 . .
C22 C17 C16 119.96 . .
C18 C17 C16 120.1(4) . .
C19 C18 C17 120.0 . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C20 120.01 . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C21 C20 C19 119.98 . .
C21 C20 C24 121.0(5) . .
C19 C20 C24 119.0(5) . .
C22 C21 C20 120.01 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 119.98 . .
C21 C22 C17 120.02 . .
C23 C22 C17 120.01 . .
C22 C23 C14 120.02 . .
C22 C23 H23A 120.0 . .
C14 C23 H23A 120.0 . .
O8 C24 O7 121.9(10) . .
O8 C24 C20 119.8(9) . .
O7 C24 C20 118.3(8) . .
C36 O11 Mo5 115.8(12) . .
C36 O12 Mo6 119.8(8) . .
O10 C25 O9 122.2(4) . .
O10 C25 C26 121.2(4) . .
O9 C25 C26 116.6(4) . .
C35 C26 C27 119.96(7) . .
C35 C26 C25 122.1(4) . .
C27 C26 C25 117.9(4) . .
C28 C27 C26 120.01(7) . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 120.02(7) . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C28 C29 C30 120.02(11) . .
C28 C29 C34 119.98(7) . .
C30 C29 C34 120.00(7) . .
C31 C30 C29 120.02(7) . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 C31 C32 119.99(7) . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 119.99(7) . .
C33 C32 C36 119.5(6) . .
C31 C32 C36 120.5(6) . .
C32 C33 C34 120.02(7) . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C35 C34 C33 120.03(11) . .
C35 C34 C29 119.99(7) . .
C33 C34 C29 119.98(7) . .
C34 C35 C26 120.03(7) . .
C34 C35 H35A 120.0 . .
C26 C35 H35A 120.0 . .
O11 C36 O12 122.6(11) . .
O11 C36 C32 118.8(11) . .
O12 C36 C32 118.6(10) . .
C36' O11' Mo5 118.5(15) . .
C36' O12' Mo6 114.7(8) . .
O9 C25' O10 122.4(4) . .
O9 C25' C26' 121.5(5) . .
O10 C25' C26' 116.1(4) . .
C27' C26' C35' 120.00(7) . .
C27' C26' C25' 124.9(4) . .
C35' C26' C25' 115.1(4) . .
C28' C27' C26' 120.00(7) . .
C28' C27' H27B 120.0 . .
C26' C27' H27B 120.0 . .
C27' C28' C29' 120.01(7) . .
C27' C28' H28B 120.0 . .
C29' C28' H28B 120.0 . .
C28' C29' C34' 119.99(7) . .
C28' C29' C30' 120.01(11) . .
C34' C29' C30' 120.00(7) . .
C31' C30' C29' 120.00(7) . .
C31' C30' H30B 120.0 . .
C29' C30' H30B 120.0 . .
C30' C31' C32' 120.00(7) . .
C30' C31' H31B 120.0 . .
C32' C31' H31B 120.0 . .
C33' C32' C31' 120.00(7) . .
C33' C32' C36' 119.6(7) . .
C31' C32' C36' 120.4(7) . .
C32' C33' C34' 120.00(7) . .
C32' C33' H33B 120.0 . .
C34' C33' H33B 120.0 . .
C35' C34' C33' 120.00(11) . .
C35' C34' C29' 120.00(7) . .
C33' C34' C29' 120.00(7) . .
C34' C35' C26' 120.00(7) . .
C34' C35' H35B 120.0 . .
C26' C35' H35B 120.0 . .
O11' C36' O12' 124.6(13) . .
O11' C36' C32' 119.6(13) . .
O12' C36' C32' 115.8(11) . .
C37 O13 Mo5 114.0(11) . .
C37 O14 Mo6 113.6(9) . .
C48 O15 Mo5 116.5(8) . 2_655
C48 O16 Mo6 118.8(7) . 2_655
O13 C37 O14 128.6(12) . .
O13 C37 C38 116.0(10) . .
O14 C37 C38 115.4(10) . .
C47 C38 C39 119.98(7) . .
C47 C38 C37 118.3(6) . .
C39 C38 C37 121.7(6) . .
C40 C39 C38 120.01(7) . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C39 C40 C41 120.02(7) . .
C39 C40 H40A 120.0 . .
C41 C40 H40A 120.0 . .
C40 C41 C42 120.04(11) . .
C40 C41 C46 119.98(7) . .
C42 C41 C46 119.98(7) . .
C43 C42 C41 120.02(7) . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C42 C43 C44 120.00(7) . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C45 C44 C43 119.98(7) . .
C45 C44 C48 121.5(5) . .
C43 C44 C48 118.5(5) . .
C46 C45 C44 120.02(7) . .
C46 C45 H45A 120.0 . .
C44 C45 H45A 120.0 . .
C45 C46 C47 120.01(11) . .
C45 C46 C41 119.99(7) . .
C47 C46 C41 120.00(7) . .
C38 C47 C46 120.01(7) . .
C38 C47 H47A 120.0 . .
C46 C47 H47A 120.0 . .
O15 C48 O16 122.9(9) . .
O15 C48 C44 117.5(8) . .
O16 C48 C44 119.6(8) . .
C37' O13' Mo5 119.1(11) . .
C37' O14' Mo6 119.5(9) . .
C48' O15' Mo5 117.5(8) . 2_655
C48' O16' Mo6 113.9(7) . 2_655
O13' C37' O14' 119.4(12) . .
O13' C37' C38' 120.9(11) . .
O14' C37' C38' 119.8(10) . .
C47' C38' C39' 119.98(7) . .
C47' C38' C37' 120.0(6) . .
C39' C38' C37' 120.1(6) . .
C40' C39' C38' 120.01(7) . .
C40' C39' H39B 120.0 . .
C38' C39' H39B 120.0 . .
C39' C40' C41' 120.02(7) . .
C39' C40' H40B 120.0 . .
C41' C40' H40B 120.0 . .
C40' C41' C42' 120.02(11) . .
C40' C41' C46' 119.98(7) . .
C42' C41' C46' 119.99(7) . .
C43' C42' C41' 120.02(7) . .
C43' C42' H42B 120.0 . .
C41' C42' H42B 120.0 . .
C42' C43' C44' 119.99(7) . .
C42' C43' H43B 120.0 . .
C44' C43' H43B 120.0 . .
C45' C44' C43' 119.99(7) . .
C45' C44' C48' 118.6(5) . .
C43' C44' C48' 121.4(5) . .
C44' C45' C46' 120.03(7) . .
C44' C45' H45B 120.0 . .
C46' C45' H45B 120.0 . .
C45' C46' C47' 120.04(11) . .
C45' C46' C41' 119.98(7) . .
C47' C46' C41' 119.99(7) . .
C38' C47' C46' 120.03(7) . .
C38' C47' H47B 120.0 . .
C46' C47' H47B 120.0 . .
O15' C48' O16' 125.2(9) . .
O15' C48' C44' 119.0(8) . .
O16' C48' C44' 115.8(8) . .
C49 O17 Mo5 115.5(7) . .
C49 O18 Mo6 120.5(7) . .
O17 C49 O18 121.6(8) . .
O17 C49 C50 120.4(7) . .
O18 C49 C50 118.0(7) . .
C59 C50 C51 119.98(7) . .
C59 C50 C49 118.8(5) . .
C51 C50 C49 121.2(5) . .
C52 C51 C50 119.99(7) . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C51 C52 C53 120.03(7) . .
C51 C52 H52A 120.0 . .
C53 C52 H52A 120.0 . .
C54 C53 C52 120.08(11) . .
C54 C53 C58 119.94(7) . .
C52 C53 C58 119.99(7) . .
C55 C54 C53 120.05(7) . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C54 C55 C56 120.04(7) . .
C54 C55 H55A 120.0 . .
C56 C55 H55A 120.0 . .
C57 C56 C55 119.90(7) . .
C57 C56 C60 120.7(4) . .
C55 C56 C60 119.4(4) . .
C58 C57 C56 120.07(7) . .
C58 C57 H57A 120.0 . .
C56 C57 H57A 120.0 . .
C57 C58 C59 120.03(11) . .
C57 C58 C53 120.01(7) . .
C59 C58 C53 119.96(7) . .
C50 C59 C58 120.05(7) . .
C50 C59 H59A 120.0 . .
C58 C59 H59A 120.0 . .
O19 C60 O20 121.8(4) . .
O19 C60 C56 115.4(4) . .
O20 C60 C56 122.8(4) . .
C49' O17' Mo5 117.6(7) . .
C49' O18' Mo6 114.9(7) . .
O17' C49' O18' 125.0(8) . .
O17' C49' C50' 117.7(8) . .
O18' C49' C50' 117.4(8) . .
C59' C50' C51' 119.98(7) . .
C59' C50' C49' 120.8(5) . .
C51' C50' C49' 119.2(5) . .
C52' C51' C50' 120.00(7) . .
C52' C51' H51B 120.0 . .
C50' C51' H51B 120.0 . .
C53' C52' C51' 120.02(7) . .
C53' C52' H52B 120.0 . .
C51' C52' H52B 120.0 . .
C54' C53' C52' 120.01(11) . .
C54' C53' C58' 120.01(7) . .
C52' C53' C58' 119.99(7) . .
C53' C54' C55' 120.01(7) . .
C53' C54' H54B 120.0 . .
C55' C54' H54B 120.0 . .
C56' C55' C54' 119.97(7) . .
C56' C55' H55B 120.0 . .
C54' C55' H55B 120.0 . .
C57' C56' C55' 120.05(7) . .
C57' C56' C60' 114.0(4) . .
C55' C56' C60' 126.0(4) . .
C56' C57' C58' 119.98(7) . .
C56' C57' H57B 120.0 . .
C58' C57' H57B 120.0 . .
C59' C58' C57' 120.02(11) . .
C59' C58' C53' 120.00(7) . .
C57' C58' C53' 119.98(7) . .
C58' C59' C50' 120.02(7) . .
C58' C59' H59B 120.0 . .
C50' C59' H59B 120.0 . .
O19 C60' O20 122.3(4) . .
O19 C60' C56' 124.1(4) . .
O20 C60' C56' 113.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O19 2.091(5) .
Mo1 O19 2.091(5) 10_556
Mo1 O5 2.097(6) 3_665
Mo1 O3 2.108(6) .
Mo1 Mo2 2.1316(12) .
Mo1 O1S 2.401(4) .
Mo2 O4 2.105(6) .
Mo2 O20 2.113(4) 10_556
Mo2 O20 2.113(4) .
Mo2 O6 2.124(6) 3_665
Mo2 O2S 2.402(3) .
Mo3 O7 2.081(7) .
Mo3 O9 2.085(5) 10_556
Mo3 O9 2.085(5) .
Mo3 O1 2.103(6) .
Mo3 Mo4 2.1354(13) .
Mo3 O3S 2.401(10) .
Mo4 O8 2.093(7) .
Mo4 O2 2.105(7) .
Mo4 O10 2.109(5) 10_556
Mo4 O10 2.109(5) .
Mo4 O4S 2.402(11) .
Mo5 O11 2.038(18) .
Mo5 O17 2.049(11) .
Mo5 O13 2.068(18) .
Mo5 O15' 2.089(13) 3_665
Mo5 Mo6 2.1295(9) .
Mo5 O15 2.143(13) 3_665
Mo5 O13' 2.153(17) .
Mo5 O17' 2.153(11) .
Mo5 O11' 2.16(2) .
Mo5 O5S 2.403(10) .
Mo6 O12 2.020(12) .
Mo6 O14 2.045(15) .
Mo6 O18 2.055(10) .
Mo6 O16' 2.111(12) 3_665
Mo6 O16 2.128(12) 3_665
Mo6 O18' 2.128(11) .
Mo6 O14' 2.187(15) .
Mo6 O12' 2.241(14) .
Mo6 O6S 2.402(10) .
O1 C1 1.302(12) .
O2 C1 1.231(12) .
O3 C12 1.284(12) .
O4 C12 1.246(12) .
O5 C13 1.284(10) .
O5 Mo1 2.097(6) 2_655
O6 C13 1.266(10) .
O6 Mo2 2.124(6) 2_655
O7 C24 1.292(12) .
O8 C24 1.269(11) .
O9 C25' 1.2496(10) .
O9 C25 1.2508(10) .
O10 C25' 1.2500(10) .
O10 C25 1.2508(10) .
O19 C60' 1.2486(10) .
O19 C60 1.2514(10) .
O20 C60' 1.2489(10) .
O20 C60 1.2523(10) .
C1 C2 1.482(11) .
C2 C11 1.390(8) .
C2 C3 1.390(8) .
C3 C4 1.390(9) .
C3 H3A 0.9500 .
C4 C5 1.390(8) .
C4 H4A 0.9500 .
C5 C6 1.390(8) .
C5 C10 1.390(7) .
C6 C7 1.390(9) .
C6 H6A 0.9500 .
C7 C8 1.390(9) .
C7 H7A 0.9500 .
C8 C9 1.390(9) .
C8 C12 1.470(12) .
C9 C10 1.390(8) .
C9 H9A 0.9500 .
C10 C11 1.390(8) .
C11 H11A 0.9500 .
C13 C14 1.479(10) .
C14 C23 1.390(9) .
C14 C15 1.390(8) .
C15 C16 1.389(9) .
C15 H15A 0.9500 .
C16 C17 1.390(8) .
C16 H16A 0.9500 .
C17 C22 1.390(7) .
C17 C18 1.390(8) .
C18 C19 1.390(9) .
C18 H18A 0.9500 .
C19 C20 1.390(9) .
C19 H19A 0.9500 .
C20 C21 1.390(8) .
C20 C24 1.519(12) .
C21 C22 1.390(8) .
C21 H21A 0.9500 .
C22 C23 1.390(8) .
C23 H23A 0.9500 .
O11 C36 1.250(10) .
O12 C36 1.250(10) .
C25 C26 1.510(10) .
C26 C35 1.390(9) .
C26 C27 1.390(8) .
C27 C28 1.390(9) .
C27 H27A 0.9500 .
C28 C29 1.390(8) .
C28 H28A 0.9500 .
C29 C30 1.390(9) .
C29 C34 1.390(7) .
C30 C31 1.390(8) .
C30 H30A 0.9500 .
C31 C32 1.390(9) .
C31 H31A 0.9500 .
C32 C33 1.390(9) .
C32 C36 1.510(10) .
C33 C34 1.390(8) .
C33 H33A 0.9500 .
C34 C35 1.3902(9) .
C35 H35A 0.9500 .
O11' C36' 1.2502(10) .
O12' C36' 1.2503(10) .
C25' C26' 1.5096(10) .
C26' C27' 1.3901(9) .
C26' C35' 1.3902(8) .
C27' C28' 1.3901(9) .
C27' H27B 0.9500 .
C28' C29' 1.3902(8) .
C28' H28B 0.9500 .
C29' C34' 1.3903(8) .
C29' C30' 1.3902(9) .
C30' C31' 1.3901(9) .
C30' H30B 0.9500 .
C31' C32' 1.3902(9) .
C31' H31B 0.9500 .
C32' C33' 1.3901(9) .
C32' C36' 1.5101(10) .
C33' C34' 1.3902(8) .
C33' H33B 0.9500 .
C34' C35' 1.3901(9) .
C35' H35B 0.9500 .
O13 C37 1.2500(7) .
O14 C37 1.2502(7) .
O15 C48 1.2501(7) .
O15 Mo5 2.143(13) 2_655
O16 C48 1.2502(7) .
O16 Mo6 2.128(12) 2_655
C37 C38 1.5101(10) .
C38 C47 1.3901(9) .
C38 C39 1.3903(9) .
C39 C40 1.3900(9) .
C39 H39A 0.9500 .
C40 C41 1.3903(8) .
C40 H40A 0.9500 .
C41 C42 1.3903(8) .
C41 C46 1.3904(8) .
C42 C43 1.3900(9) .
C42 H42A 0.9500 .
C43 C44 1.3903(9) .
C43 H43A 0.9500 .
C44 C45 1.3902(9) .
C44 C48 1.5102(10) .
C45 C46 1.3901(8) .
C45 H45A 0.9500 .
C46 C47 1.3904(8) .
C47 H47A 0.9500 .
O13' C37' 1.2501(10) .
O14' C37' 1.2504(10) .
O15' C48' 1.2501(10) .
O15' Mo5 2.089(13) 2_655
O16' C48' 1.2503(10) .
O16' Mo6 2.111(12) 2_655
C37' C38' 1.5102(10) .
C38' C47' 1.3901(9) .
C38' C39' 1.3903(9) .
C39' C40' 1.3900(8) .
C39' H39B 0.9500 .
C40' C41' 1.3902(8) .
C40' H40B 0.9500 .
C41' C42' 1.3902(8) .
C41' C46' 1.3904(8) .
C42' C43' 1.3901(9) .
C42' H42B 0.9500 .
C43' C44' 1.3902(9) .
C43' H43B 0.9500 .
C44' C45' 1.3901(9) .
C44' C48' 1.5100(10) .
C45' C46' 1.3902(8) .
C45' H45B 0.9500 .
C46' C47' 1.3904(8) .
C47' H47B 0.9500 .
O17 C49 1.2501(10) .
O18 C49 1.2507(10) .
C49 C50 1.5103(10) .
C50 C59 1.3901(9) .
C50 C51 1.3904(9) .
C51 C52 1.3901(9) .
C51 H51A 0.9500 .
C52 C53 1.3903(9) .
C52 H52A 0.9500 .
C53 C54 1.3903(8) .
C53 C58 1.3905(8) .
C54 C55 1.3898(9) .
C54 H54A 0.9500 .
C55 C56 1.3907(9) .
C55 H55A 0.9500 .
C56 C57 1.3904(9) .
C56 C60 1.5117(10) .
C57 C58 1.3902(9) .
C57 H57A 0.9500 .
C58 C59 1.3903(8) .
C59 H59A 0.9500 .
O17' C49' 1.2503(10) .
O18' C49' 1.2504(10) .
C49' C50' 1.5101(10) .
C50' C59' 1.3902(9) .
C50' C51' 1.3902(9) .
C51' C52' 1.3901(9) .
C51' H51B 0.9500 .
C52' C53' 1.3901(9) .
C52' H52B 0.9500 .
C53' C54' 1.3901(8) .
C53' C58' 1.3904(7) .
C54' C55' 1.3901(9) .
C54' H54B 0.9500 .
C55' C56' 1.3900(9) .
C55' H55B 0.9500 .
C56' C57' 1.3899(9) .
C56' C60' 1.5087(10) .
C57' C58' 1.3903(9) .
C57' H57B 0.9500 .
C58' C59' 1.3901(8) .
C59' H59B 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 -0.008 -0.013 -0.001 19658 5959 ' '
