#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009769.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_7009769
loop_
_publ_author_name
'Mathur, Pradeep'
'Ahmed, Moawia O.'
'Dash, Aswini K.'
'Walawalkar, Mrinalini G.'
'Puranik, Vedavati G.'
_publ_section_title
;
 Coupling of co-ordinated acetylide ligands with and without CO on
 chalcogen-stabilised mixed-metal clusters. Synthesis and
 characterisation of [M2Fe3(L)2(CO)6(μ3-E)2{μ-CC(Ph)C(Ph)C}] and
 [M2Fe2(L)2(CO)4(μ3-E)2{μ-CC(Ph)(CO)C(Ph)C}]
 (L = η5-C5Me5 or η5-C5H5, M = Mo or W,
 E = S, Se or Te)
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2916
_journal_paper_doi               10.1039/b003517n
_journal_year                    2000
_chemical_formula_sum            'C31 H21 Mo2 O5.5'
_chemical_formula_weight         673.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c 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                   13.38(5)
_cell_length_b                   19.69(5)
_cell_length_c                   20.15(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5309(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      221(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4819
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.986
_exptl_crystal_colour            'dark brown '
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0329
_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)+(0.0461P)²+6.0024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                3868
_reflns_number_total             4657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003517n.txt
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5312(27)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C31 H21 Mo2 O5.50'
_cod_database_code               7009769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.21730(2) 0.218405(15) 0.051973(14) 0.02646(10) Uani 1 d . . .
Mo2 Mo 0.25785(2) 0.219943(15) 0.196662(14) 0.02788(10) Uani 1 d . . .
C1 C 0.3169(3) 0.1197(2) 0.03542(19) 0.0442(10) Uani 1 d . . .
H1A H 0.3441 0.0918 0.0700 0.080 Uiso 1 d R . .
C2 C 0.2223(3) 0.1108(2) 0.00494(19) 0.0441(10) Uani 1 d . . .
H2A H 0.1761 0.0746 0.0138 0.080 Uiso 1 d R . .
C3 C 0.2134(3) 0.1592(2) -0.04579(18) 0.0427(9) Uani 1 d . . .
H3A H 0.1610 0.1613 -0.0782 0.080 Uiso 1 d R . .
C4 C 0.3025(3) 0.1996(2) -0.04602(17) 0.0423(9) Uani 1 d . . .
H4A H 0.3198 0.2336 -0.0781 0.080 Uiso 1 d R . .
C5 C 0.3655(3) 0.1747(2) 0.00492(18) 0.0437(10) Uani 1 d . . .
H5A H 0.4321 0.1901 0.0144 0.080 Uiso 1 d R . .
C6 C 0.2631(6) 0.1910(3) 0.3080(2) 0.080(2) Uani 1 d . . .
H6A H 0.2912 0.1498 0.3253 0.080 Uiso 1 d R . .
C7 C 0.1646(6) 0.2007(4) 0.2935(2) 0.090(2) Uani 1 d . . .
H7A H 0.1128 0.1674 0.2982 0.080 Uiso 1 d R . .
C8 C 0.1510(4) 0.2681(3) 0.2762(2) 0.0672(16) Uani 1 d . . .
H8A H 0.0881 0.2897 0.2676 0.080 Uiso 1 d R . .
C9 C 0.2446(4) 0.2998(2) 0.2819(2) 0.0544(12) Uani 1 d . . .
H9A H 0.2575 0.3476 0.2784 0.080 Uiso 1 d R . .
C10 C 0.3125(3) 0.2503(3) 0.30186(19) 0.0595(13) Uani 1 d . . .
H10A H 0.3808 0.2581 0.3142 0.080 Uiso 1 d R . .
C11 C 0.3606(3) 0.45062(18) -0.06420(17) 0.0357(8) Uani 1 d . . .
C12 C 0.4485(3) 0.4756(2) -0.0913(2) 0.0498(11) Uani 1 d . . .
H12A H 0.5110 0.4671 -0.0694 0.080 Uiso 1 d R . .
C13 C 0.4459(4) 0.5122(3) -0.1504(2) 0.0630(13) Uani 1 d . . .
H13A H 0.5065 0.5307 -0.1683 0.080 Uiso 1 d R . .
C14 C 0.3568(4) 0.5228(2) -0.1823(2) 0.0601(12) Uani 1 d . . .
H14A H 0.3554 0.5466 -0.2239 0.080 Uiso 1 d R . .
C15 C 0.2703(3) 0.4989(2) -0.1547(2) 0.0549(11) Uani 1 d . . .
H15A H 0.2080 0.5072 -0.1769 0.080 Uiso 1 d R . .
C16 C 0.2701(3) 0.4633(2) -0.0958(2) 0.0461(10) Uani 1 d . . .
H16A H 0.2086 0.4473 -0.0768 0.080 Uiso 1 d R . .
C17 C 0.3658(3) 0.40893(19) -0.00549(18) 0.0363(8) Uani 1 d . . .
C18 C 0.3759(3) 0.37149(19) 0.04082(17) 0.0354(8) Uani 1 d . . .
C19 C 0.3925(3) 0.32292(19) 0.09415(17) 0.0344(8) Uani 1 d . . .
O19 O 0.47734(19) 0.31561(16) 0.11679(14) 0.0537(8) Uani 1 d . . .
C20 C 0.3071(3) 0.28464(18) 0.11626(16) 0.0288(7) Uani 1 d . . .
C21 C 0.2062(2) 0.29765(18) 0.12691(16) 0.0273(7) Uani 1 d . . .
C22 C 0.1471(2) 0.35952(18) 0.13805(16) 0.0295(7) Uani 1 d . . .
C23 C 0.0429(3) 0.3593(2) 0.1310(2) 0.0447(10) Uani 1 d . . .
H23A H 0.0096 0.3179 0.1190 0.080 Uiso 1 d R . .
C24 C -0.0118(3) 0.4171(2) 0.1411(3) 0.0591(12) Uani 1 d . . .
H24A H -0.0828 0.4160 0.1344 0.080 Uiso 1 d R . .
C25 C 0.0329(3) 0.4766(2) 0.1610(2) 0.0548(11) Uani 1 d . . .
H25A H -0.0065 0.5165 0.1689 0.080 Uiso 1 d R . .
C26 C 0.1352(3) 0.4781(2) 0.1687(2) 0.0479(10) Uani 1 d . . .
H26A H 0.1675 0.5192 0.1828 0.080 Uiso 1 d R . .
C27 C 0.1916(3) 0.42041(19) 0.15678(18) 0.0382(8) Uani 1 d . . .
H27A H 0.2629 0.4224 0.1614 0.080 Uiso 1 d R . .
C28 C 0.1618(3) 0.2959(2) 0.00055(18) 0.0369(9) Uani 1 d . . .
O28 O 0.1266(2) 0.33811(16) -0.03045(15) 0.0534(7) Uani 1 d . . .
C29 C 0.0746(3) 0.20121(18) 0.07625(17) 0.0325(8) Uani 1 d . . .
O29 O -0.00643(19) 0.18957(14) 0.08909(14) 0.0473(7) Uani 1 d . . .
C30 C 0.3920(3) 0.1826(2) 0.17675(17) 0.0381(9) Uani 1 d . . .
O30 O 0.4703(2) 0.16078(16) 0.16763(15) 0.0543(8) Uani 1 d . . .
C31 C 0.1990(3) 0.1332(2) 0.16826(17) 0.0340(8) Uani 1 d . . .
O31 O 0.1642(2) 0.07985(14) 0.16089(14) 0.0482(7) Uani 1 d . . .
O1 O 0.5000 0.3618(5) 0.2500 0.193(4) Uani 1 d S . .
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
_geom_angle_publ_flag
C28 Mo1 C29 84.3(2) . . ?
C28 Mo1 C21 77.7(2) . . ?
C29 Mo1 C21 83.49(14) . . ?
C28 Mo1 C20 93.2(2) . . ?
C29 Mo1 C20 118.59(19) . . ?
C21 Mo1 C20 37.07(18) . . ?
C28 Mo1 C3 86.2(2) . . ?
C29 Mo1 C3 95.89(15) . . ?
C21 Mo1 C3 163.84(14) . . ?
C20 Mo1 C3 145.32(16) . . ?
C28 Mo1 C4 82.0(2) . . ?
C29 Mo1 C4 130.80(15) . . ?
C21 Mo1 C4 137.85(16) . . ?
C20 Mo1 C4 109.2(2) . . ?
C3 Mo1 C4 36.32(18) . . ?
C28 Mo1 C2 119.9(2) . . ?
C29 Mo1 C2 88.45(15) . . ?
C21 Mo1 C2 159.94(14) . . ?
C20 Mo1 C2 140.08(17) . . ?
C3 Mo1 C2 35.39(15) . . ?
C4 Mo1 C2 59.39(16) . . ?
C28 Mo1 C5 112.57(19) . . ?
C29 Mo1 C5 147.01(19) . . ?
C21 Mo1 C5 126.66(16) . . ?
C20 Mo1 C5 89.6(3) . . ?
C3 Mo1 C5 59.20(17) . . ?
C4 Mo1 C5 35.26(14) . . ?
C2 Mo1 C5 58.63(17) . . ?
C28 Mo1 C1 139.70(18) . . ?
C29 Mo1 C1 115.5(2) . . ?
C21 Mo1 C1 136.12(16) . . ?
C20 Mo1 C1 105.2(2) . . ?
C3 Mo1 C1 58.41(16) . . ?
C4 Mo1 C1 58.20(16) . . ?
C2 Mo1 C1 35.07(18) . . ?
C5 Mo1 C1 34.50(15) . . ?
C28 Mo1 Mo2 124.95(13) . . ?
C29 Mo1 Mo2 86.33(14) . . ?
C21 Mo1 Mo2 47.39(13) . . ?
C20 Mo1 Mo2 46.68(11) . . ?
C3 Mo1 Mo2 148.77(14) . . ?
C4 Mo1 Mo2 138.72(18) . . ?
C2 Mo1 Mo2 113.91(13) . . ?
C5 Mo1 Mo2 104.17(16) . . ?
C1 Mo1 Mo2 92.50(11) . . ?
C31 Mo2 C30 88.9(2) . . ?
C31 Mo2 C20 114.6(2) . . ?
C30 Mo2 C20 77.95(18) . . ?
C31 Mo2 C21 107.1(2) . . ?
C30 Mo2 C21 114.55(17) . . ?
C20 Mo2 C21 37.24(19) . . ?
C31 Mo2 C6 94.6(2) . . ?
C30 Mo2 C6 94.4(2) . . ?
C20 Mo2 C6 149.4(2) . . ?
C21 Mo2 C6 143.44(18) . . ?
C31 Mo2 C10 128.02(19) . . ?
C30 Mo2 C10 89.7(2) . . ?
C20 Mo2 C10 115.9(2) . . ?
C21 Mo2 C10 120.4(2) . . ?
C6 Mo2 C10 33.8(2) . . ?
C31 Mo2 C9 140.23(18) . . ?
C30 Mo2 C9 117.88(19) . . ?
C20 Mo2 C9 100.2(2) . . ?
C21 Mo2 C9 88.7(2) . . ?
C6 Mo2 C9 57.0(2) . . ?
C10 Mo2 C9 34.75(19) . . ?
C31 Mo2 C7 83.6(2) . . ?
C30 Mo2 C7 126.2(3) . . ?
C20 Mo2 C7 151.6(2) . . ?
C21 Mo2 C7 118.6(3) . . ?
C6 Mo2 C7 34.0(3) . . ?
C10 Mo2 C7 56.6(3) . . ?
C9 Mo2 C7 57.1(2) . . ?
C31 Mo2 C8 107.8(3) . . ?
C30 Mo2 C8 147.13(16) . . ?
C20 Mo2 C8 117.3(2) . . ?
C21 Mo2 C8 87.9(2) . . ?
C6 Mo2 C8 57.1(2) . . ?
C10 Mo2 C8 57.6(2) . . ?
C9 Mo2 C8 34.9(2) . . ?
C7 Mo2 C8 34.3(2) . . ?
C31 Mo2 Mo1 68.39(11) . . ?
C30 Mo2 Mo1 87.88(14) . . ?
C20 Mo2 Mo1 47.59(14) . . ?
C21 Mo2 Mo1 47.03(13) . . ?
C6 Mo2 Mo1 162.84(19) . . ?
C10 Mo2 Mo1 163.38(16) . . ?
C9 Mo2 Mo1 135.75(16) . . ?
C7 Mo2 Mo1 135.9(2) . . ?
C8 Mo2 Mo1 124.33(19) . . ?
C5 C1 C2 108.6(4) . . ?
C5 C1 Mo1 72.0(3) . . ?
C2 C1 Mo1 70.2(3) . . ?
C5 C1 H1A 125.7 . . ?
C2 C1 H1A 125.7 . . ?
Mo1 C1 H1A 125.3 . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 Mo1 71.1(3) . . ?
C1 C2 Mo1 74.7(2) . . ?
C3 C2 H2A 125.8 . . ?
C1 C2 H2A 125.8 . . ?
Mo1 C2 H2A 125.7 . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 Mo1 73.5(3) . . ?
C4 C3 Mo1 72.6(2) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 125.5 . . ?
Mo1 C3 H3A 125.5 . . ?
C5 C4 C3 107.5(4) . . ?
C5 C4 Mo1 74.3(3) . . ?
C3 C4 Mo1 71.1(2) . . ?
C5 C4 H4A 126.0 . . ?
C3 C4 H4A 126.2 . . ?
Mo1 C4 H4A 125.7 . . ?
C1 C5 C4 108.0(4) . . ?
C1 C5 Mo1 73.5(3) . . ?
C4 C5 Mo1 70.4(3) . . ?
C1 C5 H5A 125.9 . . ?
C4 C5 H5A 125.9 . . ?
Mo1 C5 H5A 125.8 . . ?
C10 C6 C7 109.4(6) . . ?
C10 C6 Mo2 73.3(3) . . ?
C7 C6 Mo2 74.2(3) . . ?
C10 C6 H6A 125.0 . . ?
C7 C6 H6A 125.2 . . ?
Mo2 C6 H6A 124.8 . . ?
C6 C7 C8 108.4(5) . . ?
C6 C7 Mo2 71.8(3) . . ?
C8 C7 Mo2 72.9(3) . . ?
C6 C7 H7A 125.5 . . ?
C8 C7 H7A 125.8 . . ?
Mo2 C7 H7A 125.3 . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 Mo2 72.8(3) . . ?
C9 C8 Mo2 72.1(3) . . ?
C7 C8 H8A 125.9 . . ?
C9 C8 H8A 126.9 . . ?
Mo2 C8 H8A 126.1 . . ?
C10 C9 C8 107.2(5) . . ?
C10 C9 Mo2 72.1(3) . . ?
C8 C9 Mo2 73.1(3) . . ?
C10 C9 H9A 126.2 . . ?
C8 C9 H9A 126.1 . . ?
Mo2 C9 H9A 126.3 . . ?
C6 C10 C9 108.2(5) . . ?
C6 C10 Mo2 72.9(3) . . ?
C9 C10 Mo2 73.2(3) . . ?
C6 C10 H10A 125.6 . . ?
C9 C10 H10A 125.8 . . ?
Mo2 C10 H10A 125.3 . . ?
C12 C11 C16 119.7(4) . . ?
C12 C11 C17 119.0(4) . . ?
C16 C11 C17 121.3(4) . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 120.4 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 121.8(4) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.1 . . ?
C15 C16 C11 118.9(4) . . ?
C15 C16 H16A 120.8 . . ?
C11 C16 H16A 120.3 . . ?
C18 C17 C11 174.8(4) . . ?
C17 C18 C19 176.0(4) . . ?
O19 C19 C20 123.8(4) . . ?
O19 C19 C18 119.4(3) . . ?
C20 C19 C18 116.8(3) . . ?
C21 C20 C19 136.2(4) . . ?
C21 C20 Mo2 72.4(2) . . ?
C19 C20 Mo2 141.4(3) . . ?
C21 C20 Mo1 70.7(3) . . ?
C19 C20 Mo1 124.2(3) . . ?
Mo2 C20 Mo1 85.7(2) . . ?
C20 C21 C22 134.3(3) . . ?
C20 C21 Mo1 72.2(2) . . ?
C22 C21 Mo1 137.5(2) . . ?
C20 C21 Mo2 70.4(2) . . ?
C22 C21 Mo2 130.6(3) . . ?
Mo1 C21 Mo2 85.6(2) . . ?
C27 C22 C23 117.1(4) . . ?
C27 C22 C21 121.7(4) . . ?
C23 C22 C21 121.2(3) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.3 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.6 . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.8 . . ?
C26 C27 C22 121.4(4) . . ?
C26 C27 H27A 119.5 . . ?
C22 C27 H27A 119.1 . . ?
O28 C28 Mo1 176.5(3) . . ?
O29 C29 Mo1 177.9(3) . . ?
O30 C30 Mo2 177.5(3) . . ?
O31 C31 Mo2 170.4(3) . . ?
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
Mo1 C28 1.988(5) . ?
Mo1 C29 2.001(8) . ?
Mo1 C21 2.177(5) . ?
Mo1 C20 2.196(5) . ?
Mo1 C3 2.290(6) . ?
Mo1 C4 2.311(6) . ?
Mo1 C2 2.322(6) . ?
Mo1 C5 2.361(7) . ?
Mo1 C1 2.381(6) . ?
Mo1 Mo2 2.966(7) . ?
Mo2 C31 1.967(6) . ?
Mo2 C30 1.982(7) . ?
Mo2 C20 2.164(5) . ?
Mo2 C21 2.190(5) . ?
Mo2 C6 2.317(7) . ?
Mo2 C10 2.321(6) . ?
Mo2 C9 2.335(6) . ?
Mo2 C7 2.347(6) . ?
Mo2 C8 2.348(6) . ?
C1 C5 1.406(6) . ?
C1 C2 1.418(7) . ?
C1 H1A 0.9599 . ?
C2 C3 1.402(6) . ?
C2 H2A 0.9599 . ?
C3 C4 1.434(7) . ?
C3 H3A 0.9600 . ?
C4 C5 1.416(6) . ?
C4 H4A 0.9600 . ?
C5 H5A 0.9600 . ?
C6 C10 1.348(9) . ?
C6 C7 1.364(10) . ?
C6 H6A 0.9601 . ?
C7 C8 1.383(9) . ?
C7 H7A 0.9600 . ?
C8 C9 1.404(8) . ?
C8 H8A 0.9600 . ?
C9 C10 1.391(7) . ?
C9 H9A 0.9601 . ?
C10 H10A 0.9599 . ?
C11 C12 1.387(6) . ?
C11 C16 1.392(7) . ?
C11 C17 1.442(6) . ?
C12 C13 1.392(6) . ?
C12 H12A 0.9600 . ?
C13 C14 1.370(8) . ?
C13 H13A 0.9600 . ?
C14 C15 1.369(7) . ?
C14 H14A 0.9600 . ?
C15 C16 1.379(7) . ?
C15 H15A 0.9600 . ?
C16 H16A 0.9599 . ?
C17 C18 1.197(5) . ?
C18 C19 1.456(6) . ?
C19 O19 1.232(6) . ?
C19 C20 1.441(6) . ?
C20 C21 1.390(7) . ?
C21 C22 1.470(6) . ?
C22 C27 1.391(6) . ?
C22 C23 1.401(7) . ?
C23 C24 1.368(6) . ?
C23 H23A 0.9601 . ?
C24 C25 1.375(7) . ?
C24 H24A 0.9599 . ?
C25 C26 1.379(8) . ?
C25 H25A 0.9601 . ?
C26 C27 1.385(6) . ?
C26 H26A 0.9600 . ?
C27 H27A 0.9600 . ?
C28 O28 1.142(5) . ?
C29 O29 1.138(6) . ?
C30 O30 1.148(6) . ?
C31 O31 1.158(5) . ?
