#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:54:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179905 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/01/7020122.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_7020122
loop_
_publ_author_name
'Alberding, Brian G.'
'Brown-Xu, Samantha E'
'Chisholm, Malcolm H.'
'Gustafson, Terry L.'
'Reed, Carly R.'
'Naseri, Vesal'
_publ_section_title
;
 Photophysical properties of MM quadruply bonded complexes (M = Mo, W)
 supported by carboxylate ligands: charge delocalization and dynamics in
 S(1) and T(1) states.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13097
_journal_page_last               13104
_journal_paper_doi               10.1039/c2dt30490b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C70 H76 Mo2 O10 S2, 2(C7 H8)'
_chemical_formula_sum            'C84 H92 Mo2 O10 S2'
_chemical_formula_weight         1517.58
_chemical_name_common            Mo2(O2CCC-9-Anth)2(TiPB)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-02-23T14:17:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.0908(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.75360(10)
_cell_length_b                   14.60210(10)
_cell_length_c                   26.2150(2)
_cell_measurement_reflns_used    8834
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     3724.11(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'CCD plate'
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0100366
_diffrn_orient_matrix_UB_12      -0.0474622
_diffrn_orient_matrix_UB_13      -0.0275122
_diffrn_orient_matrix_UB_21      -0.0782017
_diffrn_orient_matrix_UB_22      0.0352448
_diffrn_orient_matrix_UB_23      -0.0171572
_diffrn_orient_matrix_UB_31      0.0659481
_diffrn_orient_matrix_UB_32      0.0345703
_diffrn_orient_matrix_UB_33      -0.02028
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14852
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular rod'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+2.4240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                6283
_reflns_number_total             7605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30490b.txt
_cod_data_source_block           shelx2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7020122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mo1 Mo 0.586394(16) 0.529671(11) 0.484173(6) 0.02188(6) Uani 1 1 d .
O1 O 0.47136(13) 0.33596(9) 0.49605(5) 0.0279(3) Uani 1 1 d .
O2 O 0.65502(13) 0.39831(9) 0.46304(5) 0.0271(3) Uani 1 1 d .
O3 O 0.52390(13) 0.45479(9) 0.58816(5) 0.0267(3) Uani 1 1 d .
O4 O 0.70497(13) 0.51640(9) 0.55395(5) 0.0262(3) Uani 1 1 d .
C1 C 0.5839(2) 0.32934(14) 0.47481(8) 0.0278(5) Uani 1 1 d .
C2 C 0.6408(2) 0.24029(15) 0.46438(9) 0.0333(5) Uani 1 1 d .
C3 C 0.7067(2) 0.17297(15) 0.45792(8) 0.0332(5) Uani 1 1 d .
C4 C 0.7959(2) 0.09765(15) 0.44894(8) 0.0311(5) Uani 1 1 d .
C5 C 0.7428(2) 0.00870(15) 0.43991(8) 0.0314(5) Uani 1 1 d .
C6 C 0.6018(2) -0.01364(16) 0.44403(8) 0.0364(5) Uani 1 1 d .
H6A H 0.5391 0.033 0.4523 0.044 Uiso 1 1 calc R
C7 C 0.5558(3) -0.10066(17) 0.43635(9) 0.0428(6) Uani 1 1 d .
H7A H 0.4617 -0.1142 0.4399 0.051 Uiso 1 1 calc R
C8 C 0.6459(3) -0.17149(17) 0.42312(9) 0.0461(6) Uani 1 1 d .
H8A H 0.612 -0.2319 0.4175 0.055 Uiso 1 1 calc R
C9 C 0.7804(3) -0.15293(16) 0.41855(9) 0.0433(6) Uani 1 1 d .
H9A H 0.8398 -0.2007 0.4093 0.052 Uiso 1 1 calc R
C10 C 0.8350(2) -0.06323(16) 0.42735(8) 0.0349(5) Uani 1 1 d .
C11 C 0.9747(3) -0.04354(16) 0.42561(9) 0.0391(6) Uani 1 1 d .
H11A H 1.035 -0.091 0.4166 0.047 Uiso 1 1 calc R
C12 C 1.0290(2) 0.04292(16) 0.43659(8) 0.0351(5) Uani 1 1 d .
C13 C 1.1735(3) 0.06193(19) 0.43677(9) 0.0439(6) Uani 1 1 d .
H13A H 1.2346 0.0145 0.4283 0.053 Uiso 1 1 calc R
C14 C 1.2244(3) 0.14587(19) 0.44879(10) 0.0472(6) Uani 1 1 d .
H14A H 1.3204 0.1569 0.4486 0.057 Uiso 1 1 calc R
C15 C 1.1354(3) 0.21722(18) 0.46168(9) 0.0455(6) Uani 1 1 d .
H15A H 1.1722 0.2757 0.4707 0.055 Uiso 1 1 calc R
C16 C 0.9972(2) 0.20282(16) 0.46127(9) 0.0381(5) Uani 1 1 d .
H16A H 0.9387 0.2519 0.4694 0.046 Uiso 1 1 calc R
C17 C 0.9392(2) 0.11580(15) 0.44885(8) 0.0326(5) Uani 1 1 d .
C18 C 0.6485(2) 0.48107(13) 0.59174(8) 0.0260(4) Uani 1 1 d .
C19 C 0.7327(2) 0.47134(14) 0.64152(8) 0.0273(4) Uani 1 1 d .
C20 C 0.7706(2) 0.38375(15) 0.65988(8) 0.0303(5) Uani 1 1 d .
C21 C 0.8555(2) 0.37778(16) 0.70466(8) 0.0356(5) Uani 1 1 d .
H21A H 0.8828 0.3189 0.717 0.043 Uiso 1 1 calc R
C201 C 0.7262(3) 0.29753(15) 0.62994(9) 0.0401(6) Uani 1 1 d .
H20A H 0.6326 0.3092 0.6132 0.048 Uiso 1 1 calc R
C202 C 0.7170(4) 0.21285(19) 0.66330(12) 0.0700(9) Uani 1 1 d .
H20B H 0.6754 0.1626 0.6428 0.105 Uiso 1 1 calc R
H20C H 0.6602 0.2264 0.6917 0.105 Uiso 1 1 calc R
H20D H 0.8094 0.195 0.6768 0.105 Uiso 1 1 calc R
C203 C 0.8227(3) 0.2804(2) 0.58780(11) 0.0602(8) Uani 1 1 d .
H20E H 0.8225 0.3339 0.5652 0.09 Uiso 1 1 calc R
H20F H 0.7917 0.2264 0.568 0.09 Uiso 1 1 calc R
H20G H 0.916 0.27 0.6031 0.09 Uiso 1 1 calc R
C22 C 0.9019(2) 0.45458(15) 0.73210(8) 0.0350(5) Uani 1 1 d .
C221 C 0.9896(3) 0.44299(17) 0.78189(9) 0.0462(6) Uani 1 1 d .
H22A H 1.0393 0.3832 0.7805 0.055 Uiso 1 1 calc R
C222 C 0.8976(4) 0.4393(2) 0.82656(10) 0.0705(10) Uani 1 1 d .
H22B H 0.8256 0.3932 0.8195 0.106 Uiso 1 1 calc R
H22C H 0.8552 0.4994 0.8309 0.106 Uiso 1 1 calc R
H22D H 0.9529 0.4228 0.8579 0.106 Uiso 1 1 calc R
C223 C 1.0962(3) 0.5185(2) 0.79174(10) 0.0554(7) Uani 1 1 d .
H22E H 1.1541 0.5223 0.7628 0.083 Uiso 1 1 calc R
H22F H 1.1536 0.5045 0.823 0.083 Uiso 1 1 calc R
H22G H 1.0494 0.5771 0.7958 0.083 Uiso 1 1 calc R
C23 C 0.8606(2) 0.54003(15) 0.71342(8) 0.0340(5) Uani 1 1 d .
H23A H 0.89 0.5931 0.7321 0.041 Uiso 1 1 calc R
C24 C 0.7777(2) 0.55064(14) 0.66827(8) 0.0298(5) Uani 1 1 d .
C241 C 0.7338(2) 0.64545(15) 0.64941(9) 0.0371(5) Uani 1 1 d .
H24A H 0.7329 0.645 0.6112 0.045 Uiso 1 1 calc R
C242 C 0.5878(3) 0.66608(19) 0.66354(14) 0.0647(8) Uani 1 1 d .
H24B H 0.5586 0.7256 0.6493 0.097 Uiso 1 1 calc R
H24C H 0.5857 0.6676 0.7009 0.097 Uiso 1 1 calc R
H24D H 0.5255 0.6183 0.6495 0.097 Uiso 1 1 calc R
C243 C 0.8316(3) 0.72131(16) 0.66902(10) 0.0468(6) Uani 1 1 d .
H24E H 0.9262 0.7042 0.663 0.07 Uiso 1 1 calc R
H24F H 0.8236 0.73 0.7058 0.07 Uiso 1 1 calc R
H24G H 0.8078 0.7784 0.6509 0.07 Uiso 1 1 calc R
C100 C 0.5782(4) 0.6182(3) 0.23266(15) 0.0826(11) Uani 1 1 d .
C101 C 0.6065(6) 0.6674(4) 0.27775(18) 0.122(2) Uani 1 1 d .
H10A H 0.5659 0.65 0.3082 0.146 Uiso 1 1 calc R
C102 C 0.6964(8) 0.7438(4) 0.2778(2) 0.142(3) Uani 1 1 d .
H10B H 0.7181 0.7768 0.3085 0.171 Uiso 1 1 calc R
C103 C 0.7515(5) 0.7697(3) 0.2339(2) 0.1176(17) Uani 1 1 d .
H10C H 0.8103 0.8215 0.2338 0.141 Uiso 1 1 calc R
C104 C 0.7228(4) 0.7219(3) 0.19026(18) 0.0912(12) Uani 1 1 d .
H10D H 0.7615 0.7399 0.1596 0.109 Uiso 1 1 calc R
C105 C 0.6376(4) 0.6471(3) 0.19051(13) 0.0750(10) Uani 1 1 d .
H10E H 0.6195 0.6141 0.1595 0.09 Uiso 1 1 calc R
C106 C 0.4896(5) 0.5356(4) 0.2310(2) 0.145(2) Uani 1 1 d .
H10F H 0.4343 0.5336 0.1983 0.217 Uiso 1 1 calc R
H10G H 0.4287 0.538 0.2591 0.217 Uiso 1 1 calc R
H10H H 0.5473 0.4807 0.2345 0.217 Uiso 1 1 calc R
O300 O 0.79286(19) 0.58444(13) 0.44171(8) 0.0602(5) Uani 1 1 d .
S300 S 0.88770(9) 0.54866(6) 0.40321(4) 0.0706(3) Uani 1 1 d .
C302 C 0.7834(4) 0.4878(3) 0.35636(13) 0.0943(13) Uani 1 1 d .
H30A H 0.7211 0.5306 0.3375 0.142 Uiso 1 1 calc R
H30B H 0.7295 0.4415 0.3732 0.142 Uiso 1 1 calc R
H30C H 0.842 0.4577 0.3325 0.142 Uiso 1 1 calc R
C301 C 0.9687(3) 0.4502(3) 0.43154(15) 0.0797(11) Uani 1 1 d .
H30D H 1.0348 0.4691 0.4595 0.12 Uiso 1 1 calc R
H30E H 1.0169 0.4169 0.4057 0.12 Uiso 1 1 calc R
H30F H 0.8991 0.4103 0.4451 0.12 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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
O4 Mo1 O1 90.68(5) . 3_666
O4 Mo1 Mo1 91.44(4) . 3_666
O1 Mo1 Mo1 92.88(4) 3_666 3_666
O4 Mo1 O2 88.84(5) . .
O1 Mo1 O2 176.69(5) 3_666 .
Mo1 Mo1 O2 90.41(4) 3_666 .
O4 Mo1 O3 176.98(5) . 3_666
O1 Mo1 O3 89.60(5) 3_666 3_666
Mo1 Mo1 O3 91.55(4) 3_666 3_666
O2 Mo1 O3 90.72(5) . 3_666
O4 Mo1 O300 90.36(7) . .
O1 Mo1 O300 92.83(6) 3_666 .
Mo1 Mo1 O300 173.99(4) 3_666 .
O2 Mo1 O300 83.90(6) . .
O3 Mo1 O300 86.63(7) 3_666 .
C1 O1 Mo1 115.57(13) . 3_666
C1 O2 Mo1 117.72(12) . .
C18 O3 Mo1 117.02(13) . 3_666
C18 O4 Mo1 118.15(12) . .
O1 C1 O2 123.31(18) . .
O1 C1 C2 120.43(19) . .
O2 C1 C2 116.23(18) . .
C3 C2 C1 169.9(2) . .
C2 C3 C4 174.7(2) . .
C5 C4 C17 121.33(19) . .
C5 C4 C3 120.9(2) . .
C17 C4 C3 117.8(2) . .
C4 C5 C6 122.9(2) . .
C4 C5 C10 118.9(2) . .
C6 C5 C10 118.3(2) . .
C7 C6 C5 120.9(2) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C6 C7 C8 121.0(2) . .
C6 C7 H7A 119.5 . .
C8 C7 H7A 119.5 . .
C9 C8 C7 119.9(2) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C10 121.5(2) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C11 C10 C9 122.5(2) . .
C11 C10 C5 119.0(2) . .
C9 C10 C5 118.4(2) . .
C12 C11 C10 122.6(2) . .
C12 C11 H11A 118.7 . .
C10 C11 H11A 118.7 . .
C11 C12 C17 119.4(2) . .
C11 C12 C13 122.4(2) . .
C17 C12 C13 118.2(2) . .
C14 C13 C12 121.4(2) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C15 120.2(2) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C16 C15 C14 120.6(2) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C15 C16 C17 121.2(2) . .
C15 C16 H16A 119.4 . .
C17 C16 H16A 119.4 . .
C16 C17 C4 122.8(2) . .
C16 C17 C12 118.5(2) . .
C4 C17 C12 118.7(2) . .
O3 C18 O4 121.84(18) . .
O3 C18 C19 119.81(18) . .
O4 C18 C19 118.35(17) . .
C20 C19 C24 120.84(19) . .
C20 C19 C18 119.91(18) . .
C24 C19 C18 119.20(18) . .
C21 C20 C19 118.17(19) . .
C21 C20 C201 120.75(19) . .
C19 C20 C201 121.00(19) . .
C20 C21 C22 122.6(2) . .
C20 C21 H21A 118.7 . .
C22 C21 H21A 118.7 . .
C202 C201 C203 110.4(2) . .
C202 C201 C20 113.6(2) . .
C203 C201 C20 109.9(2) . .
C202 C201 H20A 107.6 . .
C203 C201 H20A 107.6 . .
C20 C201 H20A 107.6 . .
C201 C202 H20B 109.5 . .
C201 C202 H20C 109.5 . .
H20B C202 H20C 109.5 . .
C201 C202 H20D 109.5 . .
H20B C202 H20D 109.5 . .
H20C C202 H20D 109.5 . .
C201 C203 H20E 109.5 . .
C201 C203 H20F 109.5 . .
H20E C203 H20F 109.5 . .
C201 C203 H20G 109.5 . .
H20E C203 H20G 109.5 . .
H20F C203 H20G 109.5 . .
C23 C22 C21 117.8(2) . .
C23 C22 C221 122.3(2) . .
C21 C22 C221 119.8(2) . .
C22 C221 C223 113.6(2) . .
C22 C221 C222 109.7(2) . .
C223 C221 C222 109.1(2) . .
C22 C221 H22A 108.1 . .
C223 C221 H22A 108.1 . .
C222 C221 H22A 108.1 . .
C221 C222 H22B 109.5 . .
C221 C222 H22C 109.5 . .
H22B C222 H22C 109.5 . .
C221 C222 H22D 109.5 . .
H22B C222 H22D 109.5 . .
H22C C222 H22D 109.5 . .
C221 C223 H22E 109.5 . .
C221 C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
C221 C223 H22G 109.5 . .
H22E C223 H22G 109.5 . .
H22F C223 H22G 109.5 . .
C22 C23 C24 122.4(2) . .
C22 C23 H23A 118.8 . .
C24 C23 H23A 118.8 . .
C23 C24 C19 118.23(19) . .
C23 C24 C241 120.65(19) . .
C19 C24 C241 121.09(19) . .
C24 C241 C242 110.3(2) . .
C24 C241 C243 113.36(19) . .
C242 C241 C243 110.3(2) . .
C24 C241 H24A 107.6 . .
C242 C241 H24A 107.6 . .
C243 C241 H24A 107.6 . .
C241 C242 H24B 109.5 . .
C241 C242 H24C 109.5 . .
H24B C242 H24C 109.5 . .
C241 C242 H24D 109.5 . .
H24B C242 H24D 109.5 . .
H24C C242 H24D 109.5 . .
C241 C243 H24E 109.5 . .
C241 C243 H24F 109.5 . .
H24E C243 H24F 109.5 . .
C241 C243 H24G 109.5 . .
H24E C243 H24G 109.5 . .
H24F C243 H24G 109.5 . .
C105 C100 C101 117.5(5) . .
C105 C100 C106 120.9(5) . .
C101 C100 C106 121.6(5) . .
C100 C101 C102 119.4(5) . .
C100 C101 H10A 120.3 . .
C102 C101 H10A 120.3 . .
C103 C102 C101 120.0(5) . .
C103 C102 H10B 120 . .
C101 C102 H10B 120 . .
C104 C103 C102 120.2(6) . .
C104 C103 H10C 119.9 . .
C102 C103 H10C 119.9 . .
C103 C104 C105 119.7(5) . .
C103 C104 H10D 120.1 . .
C105 C104 H10D 120.1 . .
C100 C105 C104 123.2(4) . .
C100 C105 H10E 118.4 . .
C104 C105 H10E 118.4 . .
C100 C106 H10F 109.5 . .
C100 C106 H10G 109.5 . .
H10F C106 H10G 109.5 . .
C100 C106 H10H 109.5 . .
H10F C106 H10H 109.5 . .
H10G C106 H10H 109.5 . .
S300 O300 Mo1 137.56(11) . .
O300 S300 C302 106.70(16) . .
O300 S300 C301 106.02(15) . .
C302 S300 C301 95.73(19) . .
S300 C302 H30A 109.5 . .
S300 C302 H30B 109.5 . .
H30A C302 H30B 109.5 . .
S300 C302 H30C 109.5 . .
H30A C302 H30C 109.5 . .
H30B C302 H30C 109.5 . .
S300 C301 H30D 109.5 . .
S300 C301 H30E 109.5 . .
H30D C301 H30E 109.5 . .
S300 C301 H30F 109.5 . .
H30D C301 H30F 109.5 . .
H30E C301 H30F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O4 2.1022(15) .
Mo1 O1 2.1160(14) 3_666
Mo1 Mo1 2.1164(6) 3_666
Mo1 O2 2.1184(14) .
Mo1 O3 2.1243(15) 3_666
Mo1 O300 2.5007(18) .
O1 C1 1.270(2) .
O1 Mo1 2.1160(14) 3_666
O2 C1 1.273(2) .
O3 C18 1.272(2) .
O3 Mo1 2.1243(15) 3_666
O4 C18 1.276(2) .
C1 C2 1.448(3) .
C2 C3 1.193(3) .
C3 C4 1.432(3) .
C4 C5 1.412(3) .
C4 C17 1.423(3) .
C5 C6 1.425(3) .
C5 C10 1.436(3) .
C6 C7 1.358(3) .
C6 H6A 0.95 .
C7 C8 1.416(3) .
C7 H7A 0.95 .
C8 C9 1.353(4) .
C8 H8A 0.95 .
C9 C10 1.426(3) .
C9 H9A 0.95 .
C10 C11 1.397(3) .
C11 C12 1.392(3) .
C11 H11A 0.95 .
C12 C17 1.429(3) .
C12 C13 1.436(3) .
C13 C14 1.351(4) .
C13 H13A 0.95 .
C14 C15 1.413(4) .
C14 H14A 0.95 .
C15 C16 1.363(3) .
C15 H15A 0.95 .
C16 C17 1.419(3) .
C16 H16A 0.95 .
C18 C19 1.498(3) .
C19 C20 1.407(3) .
C19 C24 1.408(3) .
C20 C21 1.390(3) .
C20 C201 1.530(3) .
C21 C22 1.391(3) .
C21 H21A 0.95 .
C201 C202 1.521(4) .
C201 C203 1.522(4) .
C201 H20A 1 .
C202 H20B 0.98 .
C202 H20C 0.98 .
C202 H20D 0.98 .
C203 H20E 0.98 .
C203 H20F 0.98 .
C203 H20G 0.98 .
C22 C23 1.390(3) .
C22 C221 1.518(3) .
C221 C223 1.524(4) .
C221 C222 1.526(4) .
C221 H22A 1 .
C222 H22B 0.98 .
C222 H22C 0.98 .
C222 H22D 0.98 .
C223 H22E 0.98 .
C223 H22F 0.98 .
C223 H22G 0.98 .
C23 C24 1.394(3) .
C23 H23A 0.95 .
C24 C241 1.521(3) .
C241 C242 1.527(4) .
C241 C243 1.527(3) .
C241 H24A 1 .
C242 H24B 0.98 .
C242 H24C 0.98 .
C242 H24D 0.98 .
C243 H24E 0.98 .
C243 H24F 0.98 .
C243 H24G 0.98 .
C100 C105 1.352(5) .
C100 C101 1.394(6) .
C100 C106 1.482(6) .
C101 C102 1.418(8) .
C101 H10A 0.95 .
C102 C103 1.359(7) .
C102 H10B 0.95 .
C103 C104 1.351(6) .
C103 H10C 0.95 .
C104 C105 1.372(5) .
C104 H10D 0.95 .
C105 H10E 0.95 .
C106 H10F 0.98 .
C106 H10G 0.98 .
C106 H10H 0.98 .
O300 S300 1.5101(19) .
S300 C302 1.776(4) .
S300 C301 1.777(4) .
C302 H30A 0.98 .
C302 H30B 0.98 .
C302 H30C 0.98 .
C301 H30D 0.98 .
C301 H30E 0.98 .
C301 H30F 0.98 .
