#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319258.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_4319258
loop_
_publ_author_name
'Dmitry V. Fomitchev'
'Booyong S. Lim'
'R. H. Holm'
_publ_contact_author
;
       R.H. Holm
       Department of Chemistry and Chemical Biology
       Harvard University
       Cambridge, MA 02138
       USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '+1 (617) 496-9289'
_publ_contact_author_phone       '+1 (617) 495-0853'
_publ_section_title
;
 Electron Distribution in the Nonclassical Bis(dithiolene) Electron
 Transfer Series [M(CO)2(S2C2Me2)2]0/1-/2- (M = Mo, W): Assessment by
 Structural, Spectroscopic, and Density Functional Theory Results
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              645
_journal_page_last               654
_journal_paper_doi               10.1021/ic001046w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C18 H32 Mo N O2 S4'
_chemical_formula_weight         518.63
_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                113.147(12)
_cell_angle_beta                 107.750(8)
_cell_angle_gamma                90.337(10)
_cell_formula_units_Z            4
_cell_length_a                   12.0501(11)
_cell_length_b                   14.9688(19)
_cell_length_c                   15.0781(16)
_cell_measurement_temperature    233(2)
_cell_volume                     2357.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       'rotation around ο axis, 0.3 deg/frame'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15811
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed by SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         10953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7780
_reflns_number_total             10953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001046w_1.cif
_cod_data_source_block           '[NEt4][2]'
_cod_original_cell_volume        2357.1(4)
_cod_database_code               4319258
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 0.900762(19) 0.159738(17) 0.249838(18) 0.03263(7) Uani 1 1 d . . .
Mo2 Mo 0.411788(19) 0.659990(17) 0.24640(2) 0.03662(7) Uani 1 1 d . . .
S1 S 0.72736(6) 0.17503(6) 0.12750(6) 0.04057(17) Uani 1 1 d . . .
S2 S 0.78959(6) 0.23559(6) 0.36126(6) 0.04225(18) Uani 1 1 d . . .
S3 S 1.01213(6) 0.18040(6) 0.14921(6) 0.04122(18) Uani 1 1 d . . .
S4 S 1.07740(6) 0.25666(6) 0.38486(6) 0.04169(17) Uani 1 1 d . . .
S5 S 0.22754(6) 0.68691(6) 0.14731(6) 0.04646(19) Uani 1 1 d . . .
S6 S 0.33754(7) 0.75220(6) 0.38234(6) 0.04576(19) Uani 1 1 d . . .
S7 S 0.50000(6) 0.68128(6) 0.13094(6) 0.04217(18) Uani 1 1 d . . .
S8 S 0.60803(6) 0.73106(6) 0.36349(6) 0.04458(19) Uani 1 1 d . . .
O1 O 0.9488(2) 0.03808(19) 0.3812(2) 0.0696(7) Uani 1 1 d . . .
O2 O 0.8541(2) -0.05671(18) 0.0879(2) 0.0694(7) Uani 1 1 d . . .
O3 O 0.4532(2) 0.5287(2) 0.3677(2) 0.0824(9) Uani 1 1 d . . .
O4 O 0.3199(3) 0.4508(2) 0.0707(2) 0.0912(10) Uani 1 1 d . . .
N1 N 0.3972(2) 0.00476(17) 0.25354(19) 0.0397(6) Uani 1 1 d . . .
N2 N 0.9162(2) 0.50021(17) 0.24695(19) 0.0411(6) Uani 1 1 d . . .
C1 C 0.9319(3) 0.0843(2) 0.3355(2) 0.0446(7) Uani 1 1 d . . .
C2 C 0.8708(3) 0.0237(2) 0.1448(3) 0.0458(7) Uani 1 1 d . . .
C3 C 0.6340(2) 0.2392(2) 0.1919(2) 0.0420(7) Uani 1 1 d . . .
C4 C 0.6615(2) 0.2650(2) 0.2927(2) 0.0394(7) Uani 1 1 d . . .
C5 C 1.1454(2) 0.2552(2) 0.2301(2) 0.0406(7) Uani 1 1 d . . .
C6 C 1.1742(2) 0.2877(2) 0.3324(2) 0.0403(7) Uani 1 1 d . . .
C7 C 0.5236(3) 0.2569(3) 0.1252(3) 0.0573(9) Uani 1 1 d . . .
H7A H 0.4779 0.2921 0.1664 0.086 Uiso 1 1 calc R . .
H7B H 0.4785 0.1951 0.0743 0.086 Uiso 1 1 calc R . .
H7C H 0.5438 0.2948 0.0922 0.086 Uiso 1 1 calc R . .
C8 C 0.5877(3) 0.3203(2) 0.3566(3) 0.0543(9) Uani 1 1 d . . .
H8A H 0.5191 0.3338 0.3137 0.081 Uiso 1 1 calc R . .
H8B H 0.6334 0.3809 0.4097 0.081 Uiso 1 1 calc R . .
H8C H 0.5641 0.2810 0.3868 0.081 Uiso 1 1 calc R . .
C9 C 1.2220(3) 0.2778(3) 0.1771(3) 0.0594(9) Uani 1 1 d . . .
H9A H 1.2932 0.3192 0.2273 0.089 Uiso 1 1 calc R . .
H9B H 1.1807 0.3109 0.1366 0.089 Uiso 1 1 calc R . .
H9C H 1.2411 0.2177 0.1337 0.089 Uiso 1 1 calc R . .
C10 C 1.2887(2) 0.3501(2) 0.4093(3) 0.0524(8) Uani 1 1 d . . .
H10A H 1.3362 0.3638 0.3741 0.079 Uiso 1 1 calc R . .
H10B H 1.3300 0.3157 0.4482 0.079 Uiso 1 1 calc R . .
H10C H 1.2726 0.4107 0.4546 0.079 Uiso 1 1 calc R . .
C11 C 0.4386(3) 0.5777(3) 0.3250(3) 0.0549(9) Uani 1 1 d . . .
C12 C 0.3550(3) 0.5284(3) 0.1332(3) 0.0579(9) Uani 1 1 d . . .
C13 C 0.1568(2) 0.7591(2) 0.2307(3) 0.0471(8) Uani 1 1 d . . .
C14 C 0.2036(2) 0.7868(2) 0.3317(3) 0.0459(8) Uani 1 1 d . . .
C15 C 0.6428(2) 0.7436(2) 0.2008(2) 0.0395(7) Uani 1 1 d . . .
C16 C 0.6887(2) 0.7655(2) 0.3008(2) 0.0400(7) Uani 1 1 d . . .
C17 C 0.0406(3) 0.7839(3) 0.1785(3) 0.0651(10) Uiso 1 1 d . . .
H17A H 0.0075 0.8233 0.2290 0.098 Uiso 1 1 calc R . .
H17B H -0.0126 0.7244 0.1324 0.098 Uiso 1 1 calc R . .
H17C H 0.0529 0.8197 0.1408 0.098 Uiso 1 1 calc R . .
C18 C 0.1477(3) 0.8465(3) 0.4090(3) 0.0582(9) Uani 1 1 d . . .
H18A H 0.0746 0.8623 0.3744 0.087 Uiso 1 1 calc R . .
H18B H 0.1997 0.9060 0.4572 0.087 Uiso 1 1 calc R . .
H18C H 0.1330 0.8092 0.4445 0.087 Uiso 1 1 calc R . .
C19 C 0.7082(3) 0.7680(3) 0.1405(3) 0.0533(8) Uani 1 1 d . . .
H19A H 0.7854 0.8020 0.1852 0.080 Uiso 1 1 calc R . .
H19B H 0.6659 0.8089 0.1105 0.080 Uiso 1 1 calc R . .
H19C H 0.7149 0.7084 0.0873 0.080 Uiso 1 1 calc R . .
C20 C 0.8116(2) 0.8181(3) 0.3683(3) 0.0534(9) Uani 1 1 d . . .
H20A H 0.8504 0.8344 0.3286 0.080 Uiso 1 1 calc R . .
H20B H 0.8553 0.7762 0.3960 0.080 Uiso 1 1 calc R . .
H20C H 0.8070 0.8771 0.4231 0.080 Uiso 1 1 calc R . .
C21 C 0.4635(3) -0.0578(2) 0.3036(3) 0.0548(9) Uani 1 1 d . . .
H21A H 0.4825 -0.1127 0.2520 0.066 Uiso 1 1 calc R . .
H21B H 0.4118 -0.0845 0.3283 0.066 Uiso 1 1 calc R . .
C22 C 0.5765(4) -0.0052(3) 0.3921(3) 0.0983(17) Uani 1 1 d . . .
H22A H 0.6126 -0.0504 0.4189 0.147 Uiso 1 1 calc R . .
H22B H 0.5587 0.0480 0.4450 0.147 Uiso 1 1 calc R . .
H22C H 0.6295 0.0202 0.3685 0.147 Uiso 1 1 calc R . .
C23 C 0.4763(3) 0.0526(3) 0.2196(3) 0.0613(10) Uani 1 1 d . . .
H23A H 0.5395 0.0967 0.2798 0.074 Uiso 1 1 calc R . .
H23B H 0.4313 0.0922 0.1879 0.074 Uiso 1 1 calc R . .
C24 C 0.5305(3) -0.0166(3) 0.1453(3) 0.0804(13) Uani 1 1 d . . .
H24A H 0.5794 0.0208 0.1285 0.121 Uiso 1 1 calc R . .
H24B H 0.4692 -0.0593 0.0841 0.121 Uiso 1 1 calc R . .
H24C H 0.5774 -0.0551 0.1762 0.121 Uiso 1 1 calc R . .
C25 C 0.3540(3) 0.0860(2) 0.3280(2) 0.0510(8) Uani 1 1 d . . .
H25A H 0.4214 0.1247 0.3874 0.061 Uiso 1 1 calc R . .
H25B H 0.3197 0.1286 0.2957 0.061 Uiso 1 1 calc R . .
C26 C 0.2649(3) 0.0528(3) 0.3640(3) 0.0681(11) Uani 1 1 d . . .
H26A H 0.2432 0.1090 0.4106 0.102 Uiso 1 1 calc R . .
H26B H 0.2982 0.0119 0.3980 0.102 Uiso 1 1 calc R . .
H26C H 0.1964 0.0161 0.3063 0.102 Uiso 1 1 calc R . .
C27 C 0.2955(3) -0.0630(2) 0.1636(2) 0.0474(8) Uani 1 1 d . . .
H27A H 0.3267 -0.1118 0.1162 0.057 Uiso 1 1 calc R . .
H27B H 0.2513 -0.0973 0.1877 0.057 Uiso 1 1 calc R . .
C28 C 0.2127(3) -0.0147(3) 0.1065(3) 0.0809(13) Uani 1 1 d . . .
H28A H 0.1508 -0.0634 0.0509 0.121 Uiso 1 1 calc R . .
H28B H 0.2546 0.0177 0.0801 0.121 Uiso 1 1 calc R . .
H28C H 0.1794 0.0327 0.1519 0.121 Uiso 1 1 calc R . .
C29 C 0.9520(3) 0.4290(2) 0.1613(2) 0.0496(8) Uani 1 1 d . . .
H29A H 0.8847 0.3795 0.1140 0.060 Uiso 1 1 calc R . .
H29B H 1.0128 0.3961 0.1896 0.060 Uiso 1 1 calc R . .
C30 C 0.9969(4) 0.4724(4) 0.1021(3) 0.0875(14) Uani 1 1 d . . .
H30A H 1.0178 0.4213 0.0496 0.131 Uiso 1 1 calc R . .
H30B H 1.0649 0.5204 0.1475 0.131 Uiso 1 1 calc R . .
H30C H 0.9366 0.5031 0.0712 0.131 Uiso 1 1 calc R . .
C31 C 1.0158(3) 0.5831(2) 0.3210(3) 0.0553(9) Uani 1 1 d . . .
H31A H 1.0293 0.6224 0.2862 0.066 Uiso 1 1 calc R . .
H31B H 0.9911 0.6250 0.3774 0.066 Uiso 1 1 calc R . .
C32 C 1.1305(3) 0.5509(3) 0.3641(3) 0.0701(11) Uani 1 1 d . . .
H32A H 1.1883 0.6076 0.4098 0.105 Uiso 1 1 calc R . .
H32B H 1.1571 0.5109 0.3092 0.105 Uiso 1 1 calc R . .
H32C H 1.1190 0.5137 0.4008 0.105 Uiso 1 1 calc R . .
C33 C 0.8840(3) 0.4425(2) 0.3003(2) 0.0521(8) Uani 1 1 d . . .
H33A H 0.8241 0.3877 0.2499 0.062 Uiso 1 1 calc R . .
H33B H 0.9529 0.4157 0.3271 0.062 Uiso 1 1 calc R . .
C34 C 0.8395(5) 0.4989(3) 0.3863(3) 0.1046(18) Uani 1 1 d . . .
H34A H 0.8205 0.4561 0.4147 0.157 Uiso 1 1 calc R . .
H34B H 0.7702 0.5250 0.3608 0.157 Uiso 1 1 calc R . .
H34C H 0.8991 0.5519 0.4384 0.157 Uiso 1 1 calc R . .
C35 C 0.8126(3) 0.5457(3) 0.2058(3) 0.0666(10) Uiso 1 1 d . . .
H35A H 0.8359 0.5806 0.1705 0.080 Uiso 1 1 calc R . .
H35B H 0.7950 0.5939 0.2634 0.080 Uiso 1 1 calc R . .
C36 C 0.7009(4) 0.4756(3) 0.1336(3) 0.0869(13) Uiso 1 1 d . . .
H36A H 0.6408 0.5117 0.1122 0.130 Uiso 1 1 calc R . .
H36B H 0.6752 0.4418 0.1679 0.130 Uiso 1 1 calc R . .
H36C H 0.7160 0.4287 0.0748 0.130 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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 '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'
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
C2 Mo1 C1 78.59(13) . . yes
C2 Mo1 S4 131.34(9) . . yes
C1 Mo1 S4 79.17(9) . . yes
C2 Mo1 S2 127.83(9) . . yes
C1 Mo1 S2 79.41(9) . . yes
S4 Mo1 S2 89.13(3) . . yes
C2 Mo1 S3 80.74(9) . . yes
C1 Mo1 S3 128.59(9) . . yes
S4 Mo1 S3 80.36(3) . . yes
S2 Mo1 S3 146.49(3) . . yes
C2 Mo1 S1 82.28(10) . . yes
C1 Mo1 S1 134.29(9) . . yes
S4 Mo1 S1 140.85(3) . . yes
S2 Mo1 S1 80.43(3) . . yes
S3 Mo1 S1 87.86(3) . . yes
C12 Mo2 C11 79.88(16) . . yes
C12 Mo2 S5 79.08(11) . . yes
C11 Mo2 S5 128.35(9) . . yes
C12 Mo2 S8 129.47(10) . . yes
C11 Mo2 S8 79.24(10) . . yes
S5 Mo2 S8 146.64(3) . . yes
C12 Mo2 S6 131.22(10) . . yes
C11 Mo2 S6 79.18(10) . . yes
S5 Mo2 S6 80.41(3) . . yes
S8 Mo2 S6 88.55(3) . . yes
C12 Mo2 S7 81.72(11) . . yes
C11 Mo2 S7 133.64(10) . . yes
S5 Mo2 S7 88.62(3) . . yes
S8 Mo2 S7 80.51(3) . . yes
S6 Mo2 S7 141.24(3) . . yes
C3 S1 Mo1 109.16(11) . . yes
C4 S2 Mo1 109.26(10) . . yes
C5 S3 Mo1 109.51(11) . . yes
C6 S4 Mo1 109.48(11) . . yes
C13 S5 Mo2 108.87(12) . . yes
C14 S6 Mo2 109.58(12) . . yes
C15 S7 Mo2 108.87(11) . . yes
C16 S8 Mo2 108.93(10) . . yes
C27 N1 C23 110.9(3) . . yes
C27 N1 C21 106.4(2) . . yes
C23 N1 C21 110.3(3) . . yes
C27 N1 C25 110.9(2) . . yes
C23 N1 C25 107.5(2) . . yes
C21 N1 C25 110.9(2) . . yes
C29 N2 C33 106.6(2) . . yes
C29 N2 C35 110.6(3) . . yes
C33 N2 C35 110.6(3) . . yes
C29 N2 C31 111.1(2) . . yes
C33 N2 C31 110.6(2) . . yes
C35 N2 C31 107.4(2) . . yes
O1 C1 Mo1 177.4(3) . . yes
O1 C1 C2 127.0(3) . . yes
Mo1 C1 C2 50.48(11) . . yes
O2 C2 Mo1 176.5(3) . . yes
O2 C2 C1 125.6(3) . . yes
Mo1 C2 C1 50.93(11) . . yes
C4 C3 C7 124.9(3) . . yes
C4 C3 S1 120.0(2) . . yes
C7 C3 S1 115.0(2) . . yes
C3 C4 C8 124.9(3) . . yes
C3 C4 S2 120.8(2) . . yes
C8 C4 S2 114.4(2) . . yes
C6 C5 C9 124.6(3) . . yes
C6 C5 S3 120.2(2) . . yes
C9 C5 S3 115.2(2) . . yes
C5 C6 C10 124.6(3) . . yes
C5 C6 S4 120.3(2) . . yes
C10 C6 S4 115.0(2) . . yes
O3 C11 Mo2 178.4(3) . . yes
O3 C11 C12 128.5(3) . . yes
Mo2 C11 C12 49.82(12) . . yes
O4 C12 Mo2 176.5(4) . . yes
O4 C12 C11 126.9(3) . . yes
Mo2 C12 C11 50.29(12) . . yes
C14 C13 C17 124.4(3) . . yes
C14 C13 S5 121.1(2) . . yes
C17 C13 S5 114.5(3) . . yes
C13 C14 C18 124.8(3) . . yes
C13 C14 S6 120.0(2) . . yes
C18 C14 S6 115.2(3) . . yes
C16 C15 C19 123.9(3) . . yes
C16 C15 S7 120.5(2) . . yes
C19 C15 S7 115.6(2) . . yes
C15 C16 C20 124.9(3) . . yes
C15 C16 S8 120.8(2) . . yes
C20 C16 S8 114.3(2) . . yes
N1 C21 C22 115.3(3) . . yes
N1 C23 C24 115.8(3) . . yes
C26 C25 N1 115.6(3) . . yes
C28 C27 N1 115.4(3) . . yes
N2 C29 C30 115.9(3) . . yes
C32 C31 N2 115.0(3) . . yes
C34 C33 N2 115.6(3) . . yes
N2 C35 C36 116.1(3) . . yes
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 C2 1.973(3) . yes
Mo1 C1 1.985(3) . yes
Mo1 S4 2.4041(9) . yes
Mo1 S2 2.4077(8) . yes
Mo1 S3 2.4092(8) . yes
Mo1 S1 2.4101(8) . yes
Mo2 C12 1.972(3) . yes
Mo2 C11 1.986(4) . yes
Mo2 S5 2.4053(8) . yes
Mo2 S8 2.4061(8) . yes
Mo2 S6 2.4115(9) . yes
Mo2 S7 2.4130(8) . yes
S1 C3 1.754(3) . yes
S2 C4 1.743(3) . yes
S3 C5 1.741(3) . yes
S4 C6 1.745(3) . yes
S5 C13 1.753(3) . yes
S6 C14 1.740(3) . yes
S7 C15 1.744(3) . yes
S8 C16 1.744(3) . yes
O1 C1 1.133(4) . yes
O2 C2 1.143(4) . yes
O3 C11 1.135(4) . yes
O4 C12 1.143(4) . yes
N1 C27 1.503(4) . yes
N1 C23 1.504(4) . yes
N1 C21 1.510(4) . yes
N1 C25 1.517(4) . yes
N2 C29 1.501(4) . yes
N2 C33 1.508(4) . yes
N2 C35 1.509(4) . yes
N2 C31 1.518(4) . yes
C1 C2 2.507(5) . yes
C3 C4 1.342(4) . yes
C3 C7 1.500(4) . yes
C4 C8 1.519(4) . yes
C5 C6 1.348(4) . yes
C5 C9 1.505(4) . yes
C6 C10 1.510(4) . yes
C11 C12 2.541(6) . yes
C13 C14 1.335(5) . yes
C13 C17 1.511(4) . yes
C14 C18 1.510(4) . yes
C15 C16 1.337(4) . yes
C15 C19 1.509(4) . yes
C16 C20 1.511(4) . yes
C21 C22 1.520(5) . yes
C23 C24 1.516(5) . yes
C25 C26 1.501(5) . yes
C27 C28 1.495(5) . yes
C29 C30 1.503(5) . yes
C31 C32 1.507(5) . yes
C33 C34 1.500(5) . yes
C35 C36 1.514(5) . yes
