#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:47 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179146 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/07/4310769.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_4310769
loop_
_publ_author_name
'Cai-Ming Liu'
'Ebbe Nordlander'
'Derek Schmeh'
'Richard Shoemaker'
'Cortlandt G. Pierpont'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of Colorado
Boulder, CO  80309
;
_publ_contact_author_name        'Professor Cortlandt Pierpont'
_publ_section_title
;
 Coordination Complexes of Molybdenum with 3,6-Di-tert-butylcatechol.
 Addition Products of DMSO, Pyridine N-oxide, and Triphenylarsine Oxide to
 the Putative [MoVIO(3,6-DBCat)2] Monomer and Self-Assembly of the Chiral
 [{MoVIO(3,6-DBCat)2}4] Square
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2114
_journal_page_last               2124
_journal_paper_doi               10.1021/ic0354264
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C58 H70 As Mo O6'
_chemical_formula_weight         1034.00
_chemical_name_systematic
; 
 MoO(OAsPh3)(3,6-DBCat)2 1.5 C8H10 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.8060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6888(5)
_cell_length_b                   17.5638(5)
_cell_length_c                   19.6028(6)
_cell_measurement_reflns_used    1854
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      8.42
_cell_volume                     5406.0(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XTEXT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'SMART CCD'
_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  0.01200
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16455
_diffrn_reflns_theta_full        31.27
_diffrn_reflns_theta_max         31.27
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       NA
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         16455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+2.3650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                11219
_reflns_number_total             16455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354264si20031211_050150_6.cif
_cod_data_source_block           MoO(OAsPh3)(3,6-DBCat)2
_cod_database_code               4310769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mo Mo 0.341033(13) 0.980112(11) 0.270865(11) 0.02307(5) Uani 1 1 d . . .
As As 0.532345(15) 1.052610(13) 0.289339(13) 0.02344(6) Uani 1 1 d . . .
O1 O 0.42151(11) 0.92035(10) 0.31662(9) 0.0289(4) Uani 1 1 d . . .
O2 O 0.42535(11) 1.06243(9) 0.26434(9) 0.0266(3) Uani 1 1 d . . .
O3 O 0.24181(11) 0.92549(9) 0.27922(9) 0.0270(3) Uani 1 1 d . . .
O4 O 0.31161(10) 1.04353(9) 0.34032(9) 0.0250(3) Uani 1 1 d . . .
O5 O 0.25558(11) 1.04823(9) 0.19380(9) 0.0278(4) Uani 1 1 d . . .
O6 O 0.32178(11) 0.92501(9) 0.18068(9) 0.0268(3) Uani 1 1 d . . .
C1 C 0.19341(15) 0.96513(13) 0.31037(12) 0.0242(5) Uani 1 1 d . . .
C2 C 0.23093(15) 1.03310(13) 0.34319(12) 0.0246(5) Uani 1 1 d . . .
C3 C 0.19093(16) 1.08287(14) 0.37675(13) 0.0278(5) Uani 1 1 d . . .
C4 C 0.11172(17) 1.05759(15) 0.37785(15) 0.0339(6) Uani 1 1 d . . .
H4A H 0.0816 1.0887 0.4007 0.041 Uiso 1 1 calc R . .
C5 C 0.07512(17) 0.98897(15) 0.34702(15) 0.0343(6) Uani 1 1 d . . .
H5A H 0.0215 0.9750 0.3501 0.041 Uiso 1 1 calc R . .
C6 C 0.11400(16) 0.93995(14) 0.31186(13) 0.0274(5) Uani 1 1 d . . .
C7 C 0.07255(16) 0.86635(14) 0.27354(14) 0.0312(5) Uani 1 1 d . . .
C8 C 0.0470(2) 0.87815(18) 0.19131(16) 0.0486(8) Uani 1 1 d . . .
H8A H 0.0975 0.8913 0.1790 0.073 Uiso 1 1 calc R . .
H8B H 0.0053 0.9195 0.1762 0.073 Uiso 1 1 calc R . .
H8C H 0.0218 0.8312 0.1662 0.073 Uiso 1 1 calc R . .
C9 C -0.0067(2) 0.84537(19) 0.2922(2) 0.0523(8) Uani 1 1 d . . .
H9A H 0.0093 0.8376 0.3446 0.078 Uiso 1 1 calc R . .
H9B H -0.0316 0.7984 0.2667 0.078 Uiso 1 1 calc R . .
H9C H -0.0485 0.8867 0.2771 0.078 Uiso 1 1 calc R . .
C10 C 0.13478(19) 0.79915(16) 0.29586(17) 0.0424(7) Uani 1 1 d . . .
H10A H 0.1862 0.8109 0.2844 0.064 Uiso 1 1 calc R . .
H10B H 0.1077 0.7534 0.2693 0.064 Uiso 1 1 calc R . .
H10C H 0.1502 0.7902 0.3481 0.064 Uiso 1 1 calc R . .
C11 C 0.23016(17) 1.15893(15) 0.40887(15) 0.0329(5) Uani 1 1 d . . .
C12 C 0.2539(2) 1.20498(16) 0.35156(18) 0.0483(8) Uani 1 1 d . . .
H12A H 0.2026 1.2145 0.3096 0.072 Uiso 1 1 calc R . .
H12B H 0.2951 1.1761 0.3361 0.072 Uiso 1 1 calc R . .
H12C H 0.2792 1.2537 0.3725 0.072 Uiso 1 1 calc R . .
C13 C 0.1689(2) 1.20779(18) 0.43276(19) 0.0490(8) Uani 1 1 d . . .
H13A H 0.1175 1.2179 0.3910 0.073 Uiso 1 1 calc R . .
H13B H 0.1965 1.2561 0.4525 0.073 Uiso 1 1 calc R . .
H13C H 0.1532 1.1808 0.4701 0.073 Uiso 1 1 calc R . .
C14 C 0.3102(2) 1.14383(18) 0.47457(17) 0.0472(7) Uani 1 1 d . . .
H14A H 0.2948 1.1145 0.5109 0.071 Uiso 1 1 calc R . .
H14B H 0.3356 1.1924 0.4956 0.071 Uiso 1 1 calc R . .
H14C H 0.3513 1.1149 0.4592 0.071 Uiso 1 1 calc R . .
C15 C 0.22272(15) 1.01833(14) 0.12853(12) 0.0264(5) Uani 1 1 d . . .
C16 C 0.25738(15) 0.94659(13) 0.12070(13) 0.0259(5) Uani 1 1 d . . .
C17 C 0.22777(17) 0.90226(14) 0.05708(13) 0.0302(5) Uani 1 1 d . . .
C18 C 0.16415(18) 0.93734(15) 0.00042(14) 0.0358(6) Uani 1 1 d . . .
H18A H 0.1424 0.9115 -0.0447 0.043 Uiso 1 1 calc R . .
C19 C 0.13058(18) 1.00940(16) 0.00698(14) 0.0351(6) Uani 1 1 d . . .
H19A H 0.0879 1.0301 -0.0342 0.042 Uiso 1 1 calc R . .
C20 C 0.15651(16) 1.05176(14) 0.07039(13) 0.0292(5) Uani 1 1 d . . .
C21 C 0.11586(17) 1.12667(14) 0.08168(14) 0.0328(5) Uani 1 1 d . . .
C22 C 0.07137(19) 1.11448(16) 0.13793(16) 0.0404(6) Uani 1 1 d . . .
H22A H 0.0278 1.0748 0.1207 0.061 Uiso 1 1 calc R . .
H22B H 0.0445 1.1621 0.1447 0.061 Uiso 1 1 calc R . .
H22C H 0.1135 1.0987 0.1842 0.061 Uiso 1 1 calc R . .
C23 C 0.1847(2) 1.18912(15) 0.10916(17) 0.0437(7) Uani 1 1 d . . .
H23A H 0.2132 1.1969 0.0735 0.066 Uiso 1 1 calc R . .
H23B H 0.2266 1.1732 0.1554 0.066 Uiso 1 1 calc R . .
H23C H 0.1578 1.2368 0.1160 0.066 Uiso 1 1 calc R . .
C24 C 0.04909(19) 1.15472(17) 0.01068(16) 0.0424(7) Uani 1 1 d . . .
H24A H 0.0049 1.1158 -0.0077 0.064 Uiso 1 1 calc R . .
H24B H 0.0767 1.1643 -0.0254 0.064 Uiso 1 1 calc R . .
H24C H 0.0232 1.2019 0.0199 0.064 Uiso 1 1 calc R . .
C25 C 0.25712(19) 0.81986(15) 0.05515(15) 0.0370(6) Uani 1 1 d . . .
C26 C 0.2167(3) 0.78540(19) -0.02065(17) 0.0559(9) Uani 1 1 d . . .
H26A H 0.2349 0.8144 -0.0556 0.084 Uiso 1 1 calc R . .
H26B H 0.1545 0.7875 -0.0347 0.084 Uiso 1 1 calc R . .
H26C H 0.2349 0.7323 -0.0202 0.084 Uiso 1 1 calc R . .
C27 C 0.2273(2) 0.77306(16) 0.10889(17) 0.0453(7) Uani 1 1 d . . .
H27A H 0.1653 0.7768 0.0953 0.068 Uiso 1 1 calc R . .
H27B H 0.2543 0.7930 0.1581 0.068 Uiso 1 1 calc R . .
H27C H 0.2435 0.7196 0.1074 0.068 Uiso 1 1 calc R . .
C28 C 0.3547(2) 0.81355(17) 0.07685(18) 0.0467(7) Uani 1 1 d . . .
H28A H 0.3739 0.8431 0.0429 0.070 Uiso 1 1 calc R . .
H28B H 0.3707 0.7600 0.0755 0.070 Uiso 1 1 calc R . .
H28C H 0.3815 0.8336 0.1260 0.070 Uiso 1 1 calc R . .
C29 C 0.56945(16) 0.95597(14) 0.26629(14) 0.0280(5) Uani 1 1 d . . .
C30 C 0.5547(2) 0.93754(15) 0.19442(15) 0.0380(6) Uani 1 1 d . . .
H30A H 0.5269 0.9726 0.1570 0.046 Uiso 1 1 calc R . .
C31 C 0.5810(2) 0.86682(18) 0.17766(18) 0.0484(8) Uani 1 1 d . . .
H31A H 0.5706 0.8530 0.1285 0.058 Uiso 1 1 calc R . .
C32 C 0.6226(2) 0.81659(16) 0.23296(19) 0.0469(8) Uani 1 1 d . . .
H32A H 0.6407 0.7685 0.2215 0.056 Uiso 1 1 calc R . .
C33 C 0.63781(18) 0.83586(15) 0.30437(17) 0.0389(6) Uani 1 1 d . . .
H33A H 0.6672 0.8015 0.3419 0.047 Uiso 1 1 calc R . .
C34 C 0.61030(16) 0.90540(14) 0.32136(15) 0.0307(5) Uani 1 1 d . . .
H34A H 0.6194 0.9184 0.3705 0.037 Uiso 1 1 calc R . .
C35 C 0.56791(16) 1.12847(14) 0.23661(14) 0.0286(5) Uani 1 1 d . . .
C36 C 0.64868(17) 1.12422(15) 0.23114(15) 0.0348(6) Uani 1 1 d . . .
H36A H 0.6851 1.0825 0.2518 0.042 Uiso 1 1 calc R . .
C37 C 0.67558(19) 1.18151(16) 0.19521(16) 0.0393(6) Uani 1 1 d . . .
H37A H 0.7307 1.1792 0.1912 0.047 Uiso 1 1 calc R . .
C38 C 0.6226(2) 1.24155(16) 0.16551(19) 0.0486(8) Uani 1 1 d . . .
H38A H 0.6413 1.2808 0.1411 0.058 Uiso 1 1 calc R . .
C39 C 0.5425(2) 1.24527(17) 0.1709(2) 0.0596(10) Uani 1 1 d . . .
H39A H 0.5064 1.2871 0.1501 0.071 Uiso 1 1 calc R . .
C40 C 0.5142(2) 1.18834(15) 0.20635(18) 0.0437(7) Uani 1 1 d . . .
H40A H 0.4588 1.1906 0.2097 0.052 Uiso 1 1 calc R . .
C41 C 0.58045(15) 1.06997(13) 0.39155(13) 0.0263(5) Uani 1 1 d . . .
C42 C 0.66824(16) 1.06695(14) 0.42541(14) 0.0300(5) Uani 1 1 d . . .
H42A H 0.7045 1.0566 0.3982 0.036 Uiso 1 1 calc R . .
C43 C 0.70220(17) 1.07933(14) 0.49967(14) 0.0316(5) Uani 1 1 d . . .
H43A H 0.7620 1.0766 0.5238 0.038 Uiso 1 1 calc R . .
C44 C 0.64891(17) 1.09558(14) 0.53853(14) 0.0319(5) Uani 1 1 d . . .
H44A H 0.6724 1.1049 0.5892 0.038 Uiso 1 1 calc R . .
C45 C 0.56165(18) 1.09837(16) 0.50415(14) 0.0357(6) Uani 1 1 d . . .
H45A H 0.5256 1.1091 0.5315 0.043 Uiso 1 1 calc R . .
C46 C 0.52627(17) 1.08560(16) 0.42998(14) 0.0338(6) Uani 1 1 d . . .
H46A H 0.4664 1.0875 0.4062 0.041 Uiso 1 1 calc R . .
C47 C 0.4180(2) 0.9736(2) -0.0219(2) 0.0589(10) Uani 1 1 d . . .
H47A H 0.3613 0.9547 -0.0373 0.071 Uiso 1 1 calc R . .
C48 C 0.4346(2) 1.0444(2) 0.0105(2) 0.0564(9) Uani 1 1 d . . .
C49 C 0.5185(2) 1.0705(2) 0.0325(2) 0.0582(9) Uani 1 1 d . . .
H49A H 0.5322 1.1189 0.0551 0.070 Uiso 1 1 calc R . .
C50 C 0.3646(3) 1.0920(3) 0.0227(3) 0.0803(13) Uani 1 1 d . . .
H50A H 0.3103 1.0648 0.0037 0.120 Uiso 1 1 calc R . .
H50B H 0.3602 1.1409 -0.0025 0.120 Uiso 1 1 calc R . .
H50C H 0.3783 1.1011 0.0747 0.120 Uiso 1 1 calc R . .
C51 C 0.8940(2) 1.0701(2) 0.3974(2) 0.0556(9) Uani 1 1 d . . .
C52 C 0.8974(2) 1.1076(2) 0.3362(2) 0.0545(9) Uani 1 1 d . . .
H52A H 0.9214 1.1573 0.3413 0.065 Uiso 1 1 calc R . .
C53 C 0.8668(2) 1.0751(2) 0.2675(2) 0.0593(9) Uani 1 1 d . . .
H53A H 0.8721 1.1023 0.2273 0.071 Uiso 1 1 calc R . .
C54 C 0.8289(2) 1.0038(2) 0.2565(2) 0.0641(10) Uani 1 1 d . . .
C55 C 0.8236(2) 0.9666(2) 0.3166(3) 0.0680(12) Uani 1 1 d . . .
H55A H 0.7970 0.9181 0.3106 0.082 Uiso 1 1 calc R . .
C56 C 0.8559(2) 0.9977(2) 0.3859(3) 0.0646(11) Uani 1 1 d . . .
H56A H 0.8522 0.9695 0.4261 0.077 Uiso 1 1 calc R . .
C57 C 0.9305(3) 1.1049(3) 0.4713(2) 0.0717(12) Uani 1 1 d . . .
H57A H 0.9537 1.1553 0.4673 0.108 Uiso 1 1 calc R . .
H57B H 0.9760 1.0722 0.5021 0.108 Uiso 1 1 calc R . .
H57C H 0.8857 1.1099 0.4928 0.108 Uiso 1 1 calc R . .
C58 C 0.7937(3) 0.9689(3) 0.1816(3) 0.0918(16) Uani 1 1 d . . .
H58A H 0.7695 0.9188 0.1849 0.138 Uiso 1 1 calc R . .
H58B H 0.8396 0.9633 0.1614 0.138 Uiso 1 1 calc R . .
H58C H 0.7492 1.0020 0.1501 0.138 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
_geom_angle_publ_flag
O1 Mo O6 91.72(8) . . ?
O1 Mo O4 109.00(8) . . ?
O6 Mo O4 156.60(7) . . ?
O1 Mo O3 101.04(8) . . ?
O6 Mo O3 87.05(7) . . ?
O4 Mo O3 78.58(7) . . ?
O1 Mo O2 91.84(7) . . ?
O6 Mo O2 101.52(7) . . ?
O4 Mo O2 88.92(7) . . ?
O3 Mo O2 164.36(7) . . ?
O1 Mo O5 165.19(7) . . ?
O6 Mo O5 76.32(7) . . ?
O4 Mo O5 84.55(7) . . ?
O3 Mo O5 87.22(7) . . ?
O2 Mo O5 82.23(7) . . ?
O2 As C35 105.33(10) . . ?
O2 As C29 114.59(9) . . ?
C35 As C29 107.93(10) . . ?
O2 As C41 108.30(9) . . ?
C35 As C41 111.11(11) . . ?
C29 As C41 109.52(10) . . ?
As O2 Mo 126.07(9) . . ?
C1 O3 Mo 115.65(14) . . ?
C2 O4 Mo 115.71(14) . . ?
C15 O5 Mo 115.79(15) . . ?
C16 O6 Mo 119.30(14) . . ?
O3 C1 C2 113.7(2) . . ?
O3 C1 C6 123.8(2) . . ?
C2 C1 C6 122.5(2) . . ?
O4 C2 C3 124.5(2) . . ?
O4 C2 C1 112.7(2) . . ?
C3 C2 C1 122.8(2) . . ?
C2 C3 C4 114.4(2) . . ?
C2 C3 C11 122.5(2) . . ?
C4 C3 C11 123.1(2) . . ?
C5 C4 C3 123.0(2) . . ?
C6 C5 C4 122.7(2) . . ?
C5 C6 C1 114.6(2) . . ?
C5 C6 C7 123.6(2) . . ?
C1 C6 C7 121.7(2) . . ?
C9 C7 C10 107.6(2) . . ?
C9 C7 C8 109.1(3) . . ?
C10 C7 C8 108.9(2) . . ?
C9 C7 C6 111.6(2) . . ?
C10 C7 C6 111.0(2) . . ?
C8 C7 C6 108.6(2) . . ?
C13 C11 C3 112.4(2) . . ?
C13 C11 C14 108.9(2) . . ?
C3 C11 C14 109.0(2) . . ?
C13 C11 C12 107.1(2) . . ?
C3 C11 C12 109.8(2) . . ?
C14 C11 C12 109.7(3) . . ?
O5 C15 C16 114.1(2) . . ?
O5 C15 C20 124.7(2) . . ?
C16 C15 C20 121.1(2) . . ?
O6 C16 C17 123.5(2) . . ?
O6 C16 C15 112.9(2) . . ?
C17 C16 C15 123.6(2) . . ?
C18 C17 C16 113.9(2) . . ?
C18 C17 C25 124.2(2) . . ?
C16 C17 C25 121.6(2) . . ?
C17 C18 C19 123.0(2) . . ?
C20 C19 C18 123.5(2) . . ?
C19 C20 C15 114.8(2) . . ?
C19 C20 C21 124.9(2) . . ?
C15 C20 C21 120.2(2) . . ?
C20 C21 C22 109.2(2) . . ?
C20 C21 C24 111.4(2) . . ?
C22 C21 C24 108.4(2) . . ?
C20 C21 C23 110.3(2) . . ?
C22 C21 C23 109.3(2) . . ?
C24 C21 C23 108.2(2) . . ?
C17 C25 C26 111.0(2) . . ?
C17 C25 C28 112.2(2) . . ?
C26 C25 C28 108.4(3) . . ?
C17 C25 C27 107.8(2) . . ?
C26 C25 C27 108.3(2) . . ?
C28 C25 C27 109.1(2) . . ?
C30 C29 C34 120.9(2) . . ?
C30 C29 As 119.20(19) . . ?
C34 C29 As 119.86(19) . . ?
C29 C30 C31 119.1(3) . . ?
C32 C31 C30 119.8(3) . . ?
C33 C32 C31 120.6(3) . . ?
C32 C33 C34 119.9(3) . . ?
C33 C34 C29 119.6(3) . . ?
C40 C35 C36 120.9(2) . . ?
C40 C35 As 119.4(2) . . ?
C36 C35 As 119.61(19) . . ?
C37 C36 C35 119.3(3) . . ?
C38 C37 C36 120.0(3) . . ?
C37 C38 C39 120.4(3) . . ?
C38 C39 C40 120.5(3) . . ?
C35 C40 C39 118.8(3) . . ?
C46 C41 C42 121.6(2) . . ?
C46 C41 As 118.75(18) . . ?
C42 C41 As 119.64(18) . . ?
C43 C42 C41 119.0(2) . . ?
C44 C43 C42 120.0(2) . . ?
C43 C44 C45 120.4(2) . . ?
C44 C45 C46 120.5(3) . . ?
C41 C46 C45 118.4(2) . . ?
C48 C47 C49 121.9(3) . 3_675 ?
C47 C48 C49 117.6(4) . . ?
C47 C48 C50 121.5(4) . . ?
C49 C48 C50 120.9(4) . . ?
C47 C49 C48 120.6(4) 3_675 . ?
C52 C51 C56 116.1(4) . . ?
C52 C51 C57 121.3(4) . . ?
C56 C51 C57 122.5(4) . . ?
C51 C52 C53 122.3(4) . . ?
C54 C53 C52 121.3(4) . . ?
C55 C54 C53 117.0(4) . . ?
C55 C54 C58 121.5(4) . . ?
C53 C54 C58 121.5(4) . . ?
C54 C55 C56 122.2(4) . . ?
C55 C56 C51 121.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo O1 1.7011(17) . ?
Mo O6 1.9443(16) . ?
Mo O4 1.9465(16) . ?
Mo O3 1.9680(17) . ?
Mo O2 2.0514(17) . ?
Mo O5 2.0705(17) . ?
As O2 1.6928(17) . ?
As C35 1.900(2) . ?
As C29 1.913(2) . ?
As C41 1.914(2) . ?
O3 C1 1.358(3) . ?
O4 C2 1.379(3) . ?
O5 C15 1.318(3) . ?
O6 C16 1.351(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.402(3) . ?
C3 C11 1.527(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.393(3) . ?
C6 C7 1.537(3) . ?
C7 C9 1.531(4) . ?
C7 C10 1.535(4) . ?
C7 C8 1.535(4) . ?
C11 C13 1.525(4) . ?
C11 C14 1.532(4) . ?
C11 C12 1.541(4) . ?
C15 C16 1.416(3) . ?
C15 C20 1.418(3) . ?
C16 C17 1.410(3) . ?
C17 C18 1.393(4) . ?
C17 C25 1.532(4) . ?
C18 C19 1.407(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.530(4) . ?
C21 C22 1.539(4) . ?
C21 C24 1.540(4) . ?
C21 C23 1.547(4) . ?
C25 C26 1.533(4) . ?
C25 C28 1.541(4) . ?
C25 C27 1.545(4) . ?
C29 C30 1.384(4) . ?
C29 C34 1.386(3) . ?
C30 C31 1.394(4) . ?
C31 C32 1.387(4) . ?
C32 C33 1.378(4) . ?
C33 C34 1.385(4) . ?
C35 C40 1.379(4) . ?
C35 C36 1.390(3) . ?
C36 C37 1.387(4) . ?
C37 C38 1.372(4) . ?
C38 C39 1.377(4) . ?
C39 C40 1.389(4) . ?
C41 C46 1.386(3) . ?
C41 C42 1.390(3) . ?
C42 C43 1.389(4) . ?
C43 C44 1.383(4) . ?
C44 C45 1.383(4) . ?
C45 C46 1.390(4) . ?
C47 C48 1.379(5) . ?
C47 C49 1.385(5) 3_675 ?
C48 C49 1.396(5) . ?
C48 C50 1.520(6) . ?
C49 C47 1.385(5) 3_675 ?
C51 C52 1.387(5) . ?
C51 C56 1.406(5) . ?
C51 C57 1.498(6) . ?
C52 C53 1.391(5) . ?
C53 C54 1.387(5) . ?
C54 C55 1.376(6) . ?
C54 C58 1.514(6) . ?
C55 C56 1.392(6) . ?
