#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:40:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179198 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313660.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_4313660
loop_
_publ_author_name
'Richard D. Adams'
'Burjor Captain'
'O-Sung Kwon'
'Shaobin Miao'
_publ_section_title
;
 New Disulfido Molybdenum-Manganese Complexes Exhibit Facile Addition of
 Small Molecules to the Sulfur Atoms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3356
_journal_page_last               3365
_journal_paper_doi               10.1021/ic030034i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C13 H9 Mn Mo O5 S2'
_chemical_formula_weight         460.20
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.428(2)
_cell_angle_beta                 99.149(2)
_cell_angle_gamma                116.8480(10)
_cell_formula_units_Z            4
_cell_length_a                   8.6479(7)
_cell_length_b                   9.1002(7)
_cell_length_c                   22.7655(17)
_cell_measurement_reflns_used    5268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.52
_cell_volume                     1568.6(2)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16751
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0455
_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)+(0.0582P)²+1.7400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                6742
_reflns_number_total             7773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030034i_11.cif
_cod_data_source_block           momns2as
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.32247(5) 0.55424(4) 0.130209(15) 0.03760(10) Uani 1 1 d . . .
Mo2 Mo 0.78408(4) 0.58084(4) 0.393940(15) 0.03655(10) Uani 1 1 d . . .
Mn1 Mn 0.43187(8) 0.88391(8) 0.11595(3) 0.04091(15) Uani 1 1 d . . .
Mn2 Mn 0.56516(8) 0.24494(7) 0.38825(3) 0.03979(15) Uani 1 1 d . . .
S1 S 0.59871(14) 0.79479(14) 0.18056(5) 0.0456(2) Uani 1 1 d . . .
S2 S 0.46203(16) 0.70701(15) 0.04973(5) 0.0477(2) Uani 1 1 d . . .
S3 S 0.67936(15) 0.36982(14) 0.30753(5) 0.0456(2) Uani 1 1 d . . .
S4 S 0.86330(15) 0.36426(15) 0.42757(5) 0.0481(2) Uani 1 1 d . . .
O10 O 0.3519(5) 1.0291(5) 0.21655(17) 0.0688(10) Uani 1 1 d . . .
O11 O 0.1706(5) 0.9287(5) 0.03004(18) 0.0744(11) Uani 1 1 d . . .
O12 O 0.7150(6) 1.2008(5) 0.0966(2) 0.0878(13) Uani 1 1 d . . .
O20 O -0.0192(5) 0.5546(5) 0.05931(19) 0.0735(11) Uani 1 1 d . . .
O21 O 0.1854(6) 0.6523(5) 0.23646(19) 0.0801(12) Uani 1 1 d . . .
O50 O 0.4476(7) 0.1549(5) 0.50228(19) 0.0880(13) Uani 1 1 d . . .
O51 O 0.2043(5) 0.1593(5) 0.3284(2) 0.0777(12) Uani 1 1 d . . .
O52 O 0.5162(6) -0.0845(5) 0.3510(2) 0.0881(13) Uani 1 1 d . . .
O60 O 0.6915(5) 0.5568(5) 0.52201(15) 0.0655(9) Uani 1 1 d . . .
O61 O 0.4070(4) 0.5514(4) 0.35096(18) 0.0644(9) Uani 1 1 d . . .
C1 C 0.4504(8) 0.3810(6) 0.1571(2) 0.0614(13) Uani 1 1 d . . .
H1 H 0.5683 0.4220 0.1753 0.074 Uiso 1 1 calc R . .
C2 C 0.3832(8) 0.3435(6) 0.0957(2) 0.0617(13) Uani 1 1 d . . .
H2 H 0.4490 0.3547 0.0660 0.074 Uiso 1 1 calc R . .
C3 C 0.2000(8) 0.2863(6) 0.0862(2) 0.0656(14) Uani 1 1 d . . .
H3 H 0.1232 0.2545 0.0494 0.079 Uiso 1 1 calc R . .
C4 C 0.1543(7) 0.2861(6) 0.1431(3) 0.0629(13) Uani 1 1 d . . .
H4 H 0.0412 0.2524 0.1506 0.075 Uiso 1 1 calc R . .
C5 C 0.3109(8) 0.3463(6) 0.1862(2) 0.0623(13) Uani 1 1 d . . .
H5 H 0.3192 0.3605 0.2274 0.075 Uiso 1 1 calc R . .
C10 C 0.3820(6) 0.9733(5) 0.1777(2) 0.0462(9) Uani 1 1 d . . .
C11 C 0.2705(6) 0.9098(6) 0.0629(2) 0.0503(10) Uani 1 1 d . . .
C12 C 0.6025(7) 1.0756(6) 0.1035(2) 0.0576(12) Uani 1 1 d . . .
C20 C 0.1102(6) 0.5610(6) 0.0839(2) 0.0520(10) Uani 1 1 d . . .
C21 C 0.2372(6) 0.6221(6) 0.1978(2) 0.0519(10) Uani 1 1 d . . .
C30 C 0.6908(7) 0.7488(7) 0.0726(2) 0.0616(13) Uani 1 1 d . . .
H30A H 0.7014 0.6507 0.0613 0.074 Uiso 1 1 calc R . .
H30B H 0.7644 0.8376 0.0515 0.074 Uiso 1 1 calc R . .
C31 C 0.7564(6) 0.7961(7) 0.1381(2) 0.0559(12) Uani 1 1 d . . .
C32 C 0.9155(8) 0.8378(10) 0.1650(3) 0.094(2) Uani 1 1 d . . .
H32A H 0.9985 0.8396 0.1431 0.113 Uiso 1 1 calc R . .
H32B H 0.9474 0.8660 0.2062 0.113 Uiso 1 1 calc R . .
C50 C 0.4946(7) 0.1913(6) 0.4583(2) 0.0574(12) Uani 1 1 d . . .
C51 C 0.3441(6) 0.1935(5) 0.3525(2) 0.0504(10) Uani 1 1 d . . .
C52 C 0.5330(6) 0.0432(6) 0.3663(2) 0.0540(11) Uani 1 1 d . . .
C60 C 0.7190(5) 0.5581(5) 0.47517(19) 0.0446(9) Uani 1 1 d . . .
C61 C 0.5405(6) 0.5541(5) 0.3674(2) 0.0470(10) Uani 1 1 d . . .
C70 C 0.9561(7) 0.3240(7) 0.3666(2) 0.0622(13) Uani 1 1 d . . .
H70A H 1.0765 0.4104 0.3698 0.075 Uiso 1 1 calc R . .
H70B H 0.9594 0.2193 0.3700 0.075 Uiso 1 1 calc R . .
C71 C 0.8530(6) 0.3176(6) 0.3079(2) 0.0532(11) Uani 1 1 d . . .
C72 C 0.8771(10) 0.2627(10) 0.2580(3) 0.100(3) Uani 1 1 d . . .
H72A H 0.9619 0.2261 0.2591 0.120 Uiso 1 1 calc R . .
H72B H 0.8093 0.2604 0.2216 0.120 Uiso 1 1 calc R . .
C90 C 0.9976(8) 0.7625(7) 0.3429(3) 0.0717(16) Uani 1 1 d . . .
H90 H 1.0192 0.7294 0.3075 0.086 Uiso 1 1 calc R . .
C91 C 1.0852(7) 0.7655(7) 0.4001(3) 0.0745(17) Uani 1 1 d . . .
H91 H 1.1734 0.7334 0.4096 0.089 Uiso 1 1 calc R . .
C92 C 1.0162(7) 0.8254(6) 0.4403(3) 0.0680(15) Uani 1 1 d . . .
H92 H 1.0511 0.8410 0.4817 0.082 Uiso 1 1 calc R . .
C93 C 0.8865(7) 0.8581(5) 0.4083(2) 0.0577(12) Uani 1 1 d . . .
H93 H 0.8206 0.9000 0.4246 0.069 Uiso 1 1 calc R . .
C94 C 0.8718(7) 0.8172(6) 0.3471(2) 0.0614(13) Uani 1 1 d . . .
H94 H 0.7939 0.8250 0.3156 0.074 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C20 Mo1 C21 80.8(2) . . ?
C20 Mo1 C4 89.9(2) . . ?
C21 Mo1 C4 88.9(2) . . ?
C20 Mo1 C5 123.9(2) . . ?
C21 Mo1 C5 83.79(19) . . ?
C4 Mo1 C5 36.1(2) . . ?
C20 Mo1 C3 85.9(2) . . ?
C21 Mo1 C3 123.4(2) . . ?
C4 Mo1 C3 36.1(2) . . ?
C5 Mo1 C3 59.56(19) . . ?
C20 Mo1 C1 144.2(2) . . ?
C21 Mo1 C1 112.89(19) . . ?
C4 Mo1 C1 58.9(2) . . ?
C5 Mo1 C1 34.80(19) . . ?
C3 Mo1 C1 58.65(19) . . ?
C20 Mo1 C2 115.9(2) . . ?
C21 Mo1 C2 141.65(19) . . ?
C4 Mo1 C2 58.7(2) . . ?
C5 Mo1 C2 58.04(18) . . ?
C3 Mo1 C2 35.1(2) . . ?
C1 Mo1 C2 34.54(18) . . ?
C20 Mo1 S2 82.64(14) . . ?
C21 Mo1 S2 131.35(14) . . ?
C4 Mo1 S2 136.53(15) . . ?
C5 Mo1 S2 141.54(14) . . ?
C3 Mo1 S2 100.52(15) . . ?
C1 Mo1 S2 107.16(14) . . ?
C2 Mo1 S2 86.39(14) . . ?
C20 Mo1 S1 126.40(14) . . ?
C21 Mo1 S1 79.92(14) . . ?
C4 Mo1 S1 138.79(15) . . ?
C5 Mo1 S1 102.93(15) . . ?
C3 Mo1 S1 144.90(15) . . ?
C1 Mo1 S1 89.23(14) . . ?
C2 Mo1 S1 110.07(15) . . ?
S2 Mo1 S1 74.06(4) . . ?
C20 Mo1 Mn1 75.29(14) . . ?
C21 Mo1 Mn1 79.45(13) . . ?
C4 Mo1 Mn1 162.38(14) . . ?
C5 Mo1 Mn1 152.01(14) . . ?
C3 Mo1 Mn1 147.98(14) . . ?
C1 Mo1 Mn1 138.06(15) . . ?
C2 Mo1 Mn1 136.57(14) . . ?
S2 Mo1 Mn1 52.10(3) . . ?
S1 Mo1 Mn1 52.20(3) . . ?
C61 Mo2 C60 83.78(17) . . ?
C61 Mo2 C93 89.30(18) . . ?
C60 Mo2 C93 90.50(18) . . ?
C61 Mo2 C94 85.06(19) . . ?
C60 Mo2 C94 125.23(19) . . ?
C93 Mo2 C94 35.91(18) . . ?
C61 Mo2 C92 122.8(2) . . ?
C60 Mo2 C92 83.5(2) . . ?
C93 Mo2 C92 35.50(19) . . ?
C94 Mo2 C92 59.2(2) . . ?
C61 Mo2 C90 115.4(2) . . ?
C60 Mo2 C90 141.1(2) . . ?
C93 Mo2 C90 58.3(2) . . ?
C94 Mo2 C90 35.1(2) . . ?
C92 Mo2 C90 57.6(2) . . ?
C61 Mo2 C91 143.33(19) . . ?
C60 Mo2 C91 111.3(2) . . ?
C93 Mo2 C91 58.6(2) . . ?
C94 Mo2 C91 58.7(2) . . ?
C92 Mo2 C91 34.8(2) . . ?
C90 Mo2 C91 34.4(2) . . ?
C61 Mo2 S3 80.04(13) . . ?
C60 Mo2 S3 129.44(13) . . ?
C93 Mo2 S3 136.40(14) . . ?
C94 Mo2 S3 100.71(14) . . ?
C92 Mo2 S3 144.12(17) . . ?
C90 Mo2 S3 88.51(15) . . ?
C91 Mo2 S3 110.09(18) . . ?
C61 Mo2 S4 126.55(13) . . ?
C60 Mo2 S4 78.77(12) . . ?
C93 Mo2 S4 140.33(14) . . ?
C94 Mo2 S4 144.62(15) . . ?
C92 Mo2 S4 104.92(15) . . ?
C90 Mo2 S4 109.58(16) . . ?
C91 Mo2 S4 89.80(15) . . ?
S3 Mo2 S4 73.60(4) . . ?
C61 Mo2 Mn2 75.05(12) . . ?
C60 Mo2 Mn2 77.59(13) . . ?
C93 Mo2 Mn2 161.13(14) . . ?
C94 Mo2 Mn2 148.18(14) . . ?
C92 Mo2 Mn2 152.48(14) . . ?
C90 Mo2 Mn2 138.20(14) . . ?
C91 Mo2 Mn2 139.47(16) . . ?
S3 Mo2 Mn2 52.01(3) . . ?
S4 Mo2 Mn2 52.01(3) . . ?
C12 Mn1 C11 91.6(2) . . ?
C12 Mn1 C10 94.0(2) . . ?
C11 Mn1 C10 91.8(2) . . ?
C12 Mn1 S2 100.03(18) . . ?
C11 Mn1 S2 93.99(15) . . ?
C10 Mn1 S2 164.69(14) . . ?
C12 Mn1 S1 99.10(16) . . ?
C11 Mn1 S1 168.46(15) . . ?
C10 Mn1 S1 91.72(14) . . ?
S2 Mn1 S1 80.03(4) . . ?
C12 Mn1 Mo1 147.94(17) . . ?
C11 Mn1 Mo1 110.94(15) . . ?
C10 Mn1 Mo1 107.28(14) . . ?
S2 Mn1 Mo1 57.42(3) . . ?
S1 Mn1 Mo1 57.53(3) . . ?
C52 Mn2 C51 91.4(2) . . ?
C52 Mn2 C50 93.8(2) . . ?
C51 Mn2 C50 90.7(2) . . ?
C52 Mn2 S3 97.79(17) . . ?
C51 Mn2 S3 92.30(15) . . ?
C50 Mn2 S3 168.00(16) . . ?
C52 Mn2 S4 98.21(16) . . ?
C51 Mn2 S4 168.11(14) . . ?
C50 Mn2 S4 95.63(18) . . ?
S3 Mn2 S4 79.53(4) . . ?
C52 Mn2 Mo2 145.78(16) . . ?
C51 Mn2 Mo2 110.95(14) . . ?
C50 Mn2 Mo2 110.87(16) . . ?
S3 Mn2 Mo2 57.27(3) . . ?
S4 Mn2 Mo2 57.34(3) . . ?
C31 S1 Mn1 102.71(16) . . ?
C31 S1 Mo1 102.88(18) . . ?
Mn1 S1 Mo1 70.26(3) . . ?
C30 S2 Mn1 103.78(18) . . ?
C30 S2 Mo1 102.72(17) . . ?
Mn1 S2 Mo1 70.48(3) . . ?
C71 S3 Mn2 101.10(17) . . ?
C71 S3 Mo2 104.56(16) . . ?
Mn2 S3 Mo2 70.73(3) . . ?
C70 S4 Mn2 103.31(18) . . ?
C70 S4 Mo2 103.33(18) . . ?
Mn2 S4 Mo2 70.65(3) . . ?
C5 C1 C2 108.1(5) . . ?
C5 C1 Mo1 70.2(3) . . ?
C2 C1 Mo1 73.1(3) . . ?
C1 C2 C3 108.7(5) . . ?
C1 C2 Mo1 72.4(3) . . ?
C3 C2 Mo1 70.3(3) . . ?
C2 C3 C4 107.1(5) . . ?
C2 C3 Mo1 74.6(3) . . ?
C4 C3 Mo1 70.6(3) . . ?
C5 C4 C3 107.6(5) . . ?
C5 C4 Mo1 72.7(3) . . ?
C3 C4 Mo1 73.3(3) . . ?
C1 C5 C4 108.5(5) . . ?
C1 C5 Mo1 75.0(3) . . ?
C4 C5 Mo1 71.2(3) . . ?
O10 C10 Mn1 179.5(4) . . ?
O11 C11 Mn1 178.8(4) . . ?
O12 C12 Mn1 178.7(5) . . ?
O20 C20 Mo1 174.8(4) . . ?
O21 C21 Mo1 176.6(4) . . ?
C31 C30 S2 112.7(3) . . ?
C32 C31 C30 124.7(5) . . ?
C32 C31 S1 119.5(5) . . ?
C30 C31 S1 115.8(3) . . ?
O50 C50 Mn2 178.9(6) . . ?
O51 C51 Mn2 178.1(5) . . ?
O52 C52 Mn2 177.8(5) . . ?
O60 C60 Mo2 175.0(4) . . ?
O61 C61 Mo2 174.5(4) . . ?
C71 C70 S4 111.8(3) . . ?
C72 C71 C70 122.3(5) . . ?
C72 C71 S3 120.6(5) . . ?
C70 C71 S3 116.8(3) . . ?
C91 C90 C94 109.4(5) . . ?
C91 C90 Mo2 73.1(3) . . ?
C94 C90 Mo2 70.1(3) . . ?
C90 C91 C92 107.1(5) . . ?
C90 C91 Mo2 72.5(3) . . ?
C92 C91 Mo2 70.3(3) . . ?
C93 C92 C91 108.7(5) . . ?
C93 C92 Mo2 70.8(3) . . ?
C91 C92 Mo2 74.9(3) . . ?
C92 C93 C94 108.4(5) . . ?
C92 C93 Mo2 73.7(3) . . ?
C94 C93 Mo2 73.2(3) . . ?
C90 C94 C93 106.4(5) . . ?
C90 C94 Mo2 74.8(3) . . ?
C93 C94 Mo2 70.9(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 C20 1.994(5) . ?
Mo1 C21 2.005(5) . ?
Mo1 C4 2.263(5) . ?
Mo1 C5 2.282(5) . ?
Mo1 C3 2.297(5) . ?
Mo1 C1 2.344(4) . ?
Mo1 C2 2.352(4) . ?
Mo1 S2 2.4618(11) . ?
Mo1 S1 2.4685(12) . ?
Mo1 Mn1 2.7539(7) . ?
Mo2 C61 1.997(5) . ?
Mo2 C60 2.006(4) . ?
Mo2 C93 2.260(4) . ?
Mo2 C94 2.288(5) . ?
Mo2 C92 2.296(5) . ?
Mo2 C90 2.348(5) . ?
Mo2 C91 2.355(5) . ?
Mo2 S3 2.4600(11) . ?
Mo2 S4 2.4633(12) . ?
Mo2 Mn2 2.7604(7) . ?
Mn1 C12 1.770(5) . ?
Mn1 C11 1.799(5) . ?
Mn1 C10 1.809(5) . ?
Mn1 S2 2.3055(13) . ?
Mn1 S1 2.3120(12) . ?
Mn2 C52 1.774(5) . ?
Mn2 C51 1.793(5) . ?
Mn2 C50 1.799(5) . ?
Mn2 S3 2.3046(12) . ?
Mn2 S4 2.3057(13) . ?
S1 C31 1.789(5) . ?
S2 C30 1.821(5) . ?
S3 C71 1.767(5) . ?
S4 C70 1.816(5) . ?
O10 C10 1.131(5) . ?
O11 C11 1.127(5) . ?
O12 C12 1.151(6) . ?
O20 C20 1.144(6) . ?
O21 C21 1.128(6) . ?
O50 C50 1.140(6) . ?
O51 C51 1.141(6) . ?
O52 C52 1.142(6) . ?
O60 C60 1.128(5) . ?
O61 C61 1.145(5) . ?
C1 C5 1.385(8) . ?
C1 C2 1.394(7) . ?
C2 C3 1.403(8) . ?
C3 C4 1.412(8) . ?
C4 C5 1.407(8) . ?
C30 C31 1.485(7) . ?
C31 C32 1.289(7) . ?
C70 C71 1.469(7) . ?
C71 C72 1.312(7) . ?
C90 C91 1.390(8) . ?
C90 C94 1.400(8) . ?
C91 C92 1.391(9) . ?
C92 C93 1.389(7) . ?
C93 C94 1.402(7) . ?
