#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/54/2235477.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2235477
loop_
_publ_author_name
'Takjoo, Reza'
'Ng, Seik Weng'
'Tiekink, Edward R. T.'
_publ_section_title
;
 [2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-κN]hydrazin-1-ylidene-κN¹}ethyl)phenolato-κO](dimethyl
 sulfoxide-{κO})dioxidomolybdenum(VI)
;
_journal_coeditor_code           HB6848
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m944
_journal_page_last               m945
_journal_paper_doi               10.1107/S1600536812026566
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mo (C11 H13 N3 O S) O2 (C2 H6 O S)]'
_chemical_formula_moiety         'C13 H19 Mo N3 O4 S2'
_chemical_formula_sum            'C13 H19 Mo N3 O4 S2'
_chemical_formula_weight         441.37
_chemical_name_systematic
;
[2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-κN]hydrazin-1-ylidene-
κN¹}ethyl)phenolato-κO](dimethyl 
sulfoxide-\kO)dioxidomolybdenum(VI)
;
_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                73.387(3)
_cell_angle_beta                 84.465(3)
_cell_angle_gamma                86.077(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0411(3)
_cell_length_b                   9.7243(3)
_cell_length_c                   12.0849(4)
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5006
_cell_measurement_theta_min      2.3884
_cell_volume                     900.47(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13626
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.69050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.869
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0297
_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)+(0.0278P)²+1.0887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                3811
_reflns_number_total             4149
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6848.cif
_cod_data_source_block           I
_cod_database_code               2235477
_cod_database_fobs_code          2235477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.39828(2) 0.62362(2) 0.284368(16) 0.01779(7) Uani d . 1 1 . .
S S2 -0.02453(7) 0.59823(6) 0.30257(5) 0.02079(13) Uani d . 1 1 . .
O O2 0.13555(19) 0.56941(17) 0.36645(13) 0.0208(3) Uani d . 1 1 . .
O O3 0.4236(2) 0.67549(16) 0.40557(15) 0.0217(3) Uani d . 1 1 . .
O O4 0.5828(2) 0.6597(2) 0.20227(15) 0.0370(5) Uani d . 1 1 . .
C C12 -0.1234(3) 0.4305(3) 0.3508(2) 0.0268(5) Uani d . 1 1 . .
H H12A -0.0630 0.3620 0.3141 0.040 Uiso calc R 1 1 . .
H H12B -0.2393 0.4441 0.3296 0.040 Uiso calc R 1 1 . .
H H12C -0.1223 0.3934 0.4351 0.040 Uiso calc R 1 1 . .
C C13 -0.1570(3) 0.6982(2) 0.3810(2) 0.0221(5) Uani d . 1 1 . .
H H13A -0.1176 0.7959 0.3631 0.033 Uiso calc R 1 1 . .
H H13B -0.1547 0.6515 0.4643 0.033 Uiso calc R 1 1 . .
H H13C -0.2717 0.7022 0.3588 0.033 Uiso calc R 1 1 . .
S S1 0.4023(2) 0.14457(15) 0.38075(13) 0.0307(3) Uani d PD 0.50 1 A 1
O O1 0.2528(12) 0.7850(6) 0.1938(4) 0.0162(9) Uani d PDU 0.50 1 A 1
N N1 0.3150(11) 0.5172(5) 0.1633(5) 0.0149(10) Uani d PDU 0.50 1 A 1
N N2 0.3133(9) 0.3667(6) 0.2053(4) 0.0203(9) Uani d PDU 0.50 1 A 1
N N3 0.439(3) 0.4201(15) 0.3527(10) 0.0137(16) Uani d PDU 0.50 1 A 1
H H3n 0.4952 0.3893 0.4149 0.016 Uiso calc PR 0.50 1 A 1
C C1 0.2566(5) 0.8284(3) 0.07631(19) 0.0176(9) Uani d PGDU 0.50 1 A 1
C C2 0.2480(5) 0.9757(3) 0.0241(3) 0.0275(8) Uani d PGU 0.50 1 A 1
H H2 0.2412 1.0405 0.0703 0.033 Uiso calc PR 0.50 1 A 1
C C3 0.2494(5) 1.0281(3) -0.0957(3) 0.0329(9) Uani d PGU 0.50 1 A 1
H H3 0.2435 1.1287 -0.1314 0.040 Uiso calc PR 0.50 1 A 1
C C4 0.2593(5) 0.9332(4) -0.16331(19) 0.0335(9) Uani d PGU 0.50 1 A 1
H H4 0.2602 0.9691 -0.2452 0.040 Uiso calc PR 0.50 1 A 1
C C5 0.2679(5) 0.7860(3) -0.1111(3) 0.0278(8) Uani d PGU 0.50 1 A 1
H H5 0.2747 0.7211 -0.1573 0.033 Uiso calc PR 0.50 1 A 1
C C6 0.2666(4) 0.7335(2) 0.0087(3) 0.0183(8) Uani d PGDU 0.50 1 A 1
C C7 0.2706(7) 0.5771(6) 0.0576(4) 0.0188(9) Uani d PDU 0.50 1 A 1
C C8 0.2263(7) 0.4788(6) -0.0121(4) 0.0277(8) Uani d PDU 0.50 1 A 1
H H8A 0.1657 0.3976 0.0391 0.042 Uiso calc PR 0.50 1 A 1
H H8B 0.3291 0.4431 -0.0472 0.042 Uiso calc PR 0.50 1 A 1
H H8C 0.1557 0.5326 -0.0732 0.042 Uiso calc PR 0.50 1 A 1
C C9 0.3817(12) 0.3257(6) 0.3040(5) 0.0185(11) Uani d PDU 0.50 1 A 1
C C10 0.3280(7) 0.0531(6) 0.2844(5) 0.0306(9) Uani d PDU 0.50 1 A 1
H H10A 0.3694 0.1019 0.2038 0.037 Uiso calc PR 0.50 1 A 1
H H10B 0.3759 -0.0467 0.3039 0.037 Uiso calc PR 0.50 1 A 1
C C11 0.1370(8) 0.0490(7) 0.2911(6) 0.0422(12) Uani d PDU 0.50 1 A 1
H H11A 0.1011 0.0621 0.2134 0.063 Uiso calc PR 0.50 1 A 1
H H11B 0.0866 0.1263 0.3222 0.063 Uiso calc PR 0.50 1 A 1
H H11C 0.1013 -0.0439 0.3419 0.063 Uiso calc PR 0.50 1 A 1
S S1' 0.3906(2) 0.12666(15) 0.43708(13) 0.0307(3) Uani d PD 0.50 1 A 2
O O1' 0.2699(12) 0.7538(6) 0.1728(4) 0.0162(9) Uani d PD 0.50 1 A 2
N N1' 0.3129(11) 0.4692(6) 0.1856(5) 0.0149(10) Uani d PD 0.50 1 A 2
N N2' 0.3038(9) 0.3236(6) 0.2459(4) 0.0203(9) Uani d PD 0.50 1 A 2
N N3' 0.434(3) 0.4047(15) 0.3800(10) 0.0137(16) Uani d PD 0.50 1 A 2
H H3n' 0.4895 0.3818 0.4426 0.016 Uiso calc PR 0.50 1 A 2
C C1' 0.2776(5) 0.7739(3) 0.05697(19) 0.0176(9) Uani d PGD 0.50 1 A 2
C C2' 0.2822(5) 0.9143(3) -0.0140(3) 0.0275(8) Uani d PG 0.50 1 A 2
H H2' 0.2816 0.9919 0.0193 0.033 Uiso calc PR 0.50 1 A 2
C C3' 0.2878(5) 0.9413(3) -0.1336(3) 0.0329(9) Uani d PG 0.50 1 A 2
H H3' 0.2910 1.0372 -0.1821 0.040 Uiso calc PR 0.50 1 A 2
C C4' 0.2888(5) 0.8278(4) -0.18223(19) 0.0335(9) Uani d PG 0.50 1 A 2
H H4' 0.2926 0.8462 -0.2640 0.040 Uiso calc PR 0.50 1 A 2
C C5' 0.2841(5) 0.6874(3) -0.1113(3) 0.0278(8) Uani d PG 0.50 1 A 2
H H5' 0.2847 0.6099 -0.1445 0.033 Uiso calc PR 0.50 1 A 2
C C6' 0.2785(5) 0.6605(3) 0.0083(2) 0.0183(8) Uani d PGD 0.50 1 A 2
C C7' 0.2681(7) 0.5090(6) 0.0789(5) 0.0188(9) Uani d PD 0.50 1 A 2
C C8' 0.2100(7) 0.3937(6) 0.0307(4) 0.0277(8) Uani d PD 0.50 1 A 2
H H8'A 0.1395 0.3280 0.0906 0.042 Uiso calc PR 0.50 1 A 2
H H8'B 0.3076 0.3399 0.0065 0.042 Uiso calc PR 0.50 1 A 2
H H8'C 0.1456 0.4388 -0.0362 0.042 Uiso calc PR 0.50 1 A 2
C C9' 0.3720(12) 0.3009(6) 0.3435(5) 0.0185(11) Uani d PD 0.50 1 A 2
C C10' 0.3169(7) 0.0189(5) 0.3535(5) 0.0306(9) Uani d PD 0.50 1 A 2
H H10C 0.3611 0.0564 0.2717 0.037 Uiso calc PR 0.50 1 A 2
H H10D 0.3621 -0.0809 0.3826 0.037 Uiso calc PR 0.50 1 A 2
C C11' 0.1275(8) 0.0176(7) 0.3585(6) 0.0422(12) Uani d PD 0.50 1 A 2
H H11D 0.0958 -0.0464 0.3151 0.063 Uiso calc PR 0.50 1 A 2
H H11E 0.0821 0.1151 0.3241 0.063 Uiso calc PR 0.50 1 A 2
H H11F 0.0823 -0.0167 0.4394 0.063 Uiso calc PR 0.50 1 A 2
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'
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'
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
O4 Mo O3 104.39(8)
O4 Mo O1' 94.2(3)
O3 Mo O1' 115.50(14)
O4 Mo N3 98.5(7)
O3 Mo N3 96.7(3)
O1' Mo N3 141.2(5)
O4 Mo O1 99.5(3)
O3 Mo O1 102.65(14)
O1' Mo O1 12.9(2)
N3 Mo O1 149.3(6)
O4 Mo N3' 103.0(6)
O3 Mo N3' 90.1(3)
O1' Mo N3' 144.7(5)
N3 Mo N3' 7.2(8)
O1 Mo N3' 150.4(6)
O4 Mo N1 90.4(2)
O3 Mo N1 163.71(19)
O1' Mo N1 69.3(2)
N3 Mo N1 74.0(3)
O1 Mo N1 81.2(2)
N3' Mo N1 79.8(3)
O4 Mo O2 170.16(7)
O3 Mo O2 85.28(7)
O1' Mo O2 79.7(3)
N3 Mo O2 82.0(7)
O1 Mo O2 76.2(3)
N3' Mo O2 78.5(6)
N1 Mo O2 80.3(2)
O4 Mo N1' 94.7(2)
O3 Mo N1' 154.27(16)
O1' Mo N1' 79.4(2)
N3 Mo N1' 63.1(3)
O1 Mo N1' 90.7(2)
N3' Mo N1' 68.7(3)
N1 Mo N1' 11.27(17)
O2 Mo N1' 76.6(2)
O2 S2 C13 103.33(10)
O2 S2 C12 103.52(10)
C13 S2 C12 99.67(12)
S2 O2 Mo 125.84(9)
S2 C12 H12A 109.5
S2 C12 H12B 109.5
H12A C12 H12B 109.5
S2 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
S2 C13 H13A 109.5
S2 C13 H13B 109.5
H13A C13 H13B 109.5
S2 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
C9 S1 C10 103.3(3)
C1 O1 Mo 124.2(4)
C7 N1 N2 117.6(5)
C7 N1 Mo 127.8(4)
N2 N1 Mo 114.5(4)
C9 N2 N1 108.9(5)
C9 N3 Mo 119.3(10)
C9 N3 H3n 120.3
Mo N3 H3n 120.3
O1 C1 C2 116.7(3)
O1 C1 C6 123.3(3)
C2 C1 C6 120.0
C3 C2 C1 120.0
C3 C2 H2 120.0
C1 C2 H2 120.0
C4 C3 C2 120.0
C4 C3 H3 120.0
C2 C3 H3 120.0
C3 C4 C5 120.0
C3 C4 H4 120.0
C5 C4 H4 120.0
C6 C5 C4 120.0
C6 C5 H5 120.0
C4 C5 H5 120.0
C5 C6 C1 120.0
C5 C6 C7 116.8(3)
C1 C6 C7 123.2(3)
N1 C7 C6 120.7(4)
N1 C7 C8 117.9(5)
C6 C7 C8 121.4(4)
N2 C9 N3 122.3(8)
N2 C9 S1 121.5(5)
N3 C9 S1 116.2(8)
C11 C10 S1 113.6(4)
C11 C10 H10A 108.9
S1 C10 H10A 108.9
C11 C10 H10B 108.9
S1 C10 H10B 108.9
H10A C10 H10B 107.7
C10 C11 H11A 109.5
C10 C11 H11B 109.5
H11A C11 H11B 109.5
C10 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
C9' S1' C10' 102.2(3)
C1' O1' Mo 128.9(4)
C7' N1' N2' 117.3(5)
C7' N1' Mo 125.2(4)
N2' N1' Mo 117.5(4)
C9' N2' N1' 108.8(5)
C9' N3' Mo 119.4(9)
C9' N3' H3n' 120.3
Mo N3' H3n' 120.3
O1' C1' C2' 117.6(3)
O1' C1' C6' 122.4(3)
C2' C1' C6' 120.0
C1' C2' C3' 120.0
C1' C2' H2' 120.0
C3' C2' H2' 120.0
C4' C3' C2' 120.0
C4' C3' H3' 120.0
C2' C3' H3' 120.0
C3' C4' C5' 120.0
C3' C4' H4' 120.0
C5' C4' H4' 120.0
C6' C5' C4' 120.0
C6' C5' H5' 120.0
C4' C5' H5' 120.0
C5' C6' C1' 120.0
C5' C6' C7' 117.2(3)
C1' C6' C7' 122.7(3)
N1' C7' C6' 120.5(4)
N1' C7' C8' 117.6(5)
C6' C7' C8' 121.8(4)
C7' C8' H8'A 109.5
C7' C8' H8'B 109.5
H8'A C8' H8'B 109.5
C7' C8' H8'C 109.5
H8'A C8' H8'C 109.5
H8'B C8' H8'C 109.5
N2' C9' N3' 124.3(8)
N2' C9' S1' 120.4(5)
N3' C9' S1' 115.2(7)
C11' C10' S1' 113.5(4)
C11' C10' H10C 108.9
S1' C10' H10C 108.9
C11' C10' H10D 108.9
S1' C10' H10D 108.9
H10C C10' H10D 107.7
C10' C11' H11D 109.5
C10' C11' H11E 109.5
H11D C11' H11E 109.5
C10' C11' H11F 109.5
H11D C11' H11F 109.5
H11E C11' H11F 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo O1 2.011(7) y
Mo O2 2.2747(16) y
Mo O3 1.7133(16) y
Mo O4 1.7021(18) y
Mo O1' 1.897(7) ?
Mo N1 2.193(6) y
Mo N3 1.933(15) y
Mo N3' 2.127(15) ?
Mo N1' 2.340(6) ?
S2 O2 1.5330(15) ?
S2 C13 1.780(2) ?
S2 C12 1.782(2) ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 H13A 0.9800 ?
C13 H13B 0.9800 ?
C13 H13C 0.9800 ?
S1 C9 1.746(6) ?
S1 C10 1.818(5) ?
O1 C1 1.359(5) ?
N1 C7 1.316(6) ?
N1 N2 1.406(5) ?
N2 C9 1.307(6) ?
N3 C9 1.351(6) ?
N3 H3n 0.8800 ?
C1 C2 1.3900 ?
C1 C6 1.3900 ?
C2 C3 1.3900 ?
C2 H2 0.9500 ?
C3 C4 1.3900 ?
C3 H3 0.9500 ?
C4 C5 1.3900 ?
C4 H4 0.9500 ?
C5 C6 1.3900 ?
C5 H5 0.9500 ?
C6 C7 1.465(6) ?
C7 C8 1.522(6) ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C8 H8C 0.9800 ?
C10 C11 1.533(7) ?
C10 H10A 0.9900 ?
C10 H10B 0.9900 ?
C11 H11A 0.9800 ?
C11 H11B 0.9800 ?
C11 H11C 0.9800 ?
S1' C9' 1.753(5) ?
S1' C10' 1.810(5) ?
O1' C1' 1.353(5) ?
N1' C7' 1.315(6) ?
N1' N2' 1.398(5) ?
N2' C9' 1.304(6) ?
N3' C9' 1.353(6) ?
N3' H3n' 0.8800 ?
C1' C2' 1.3900 ?
C1' C6' 1.3900 ?
C2' C3' 1.3900 ?
C2' H2' 0.9500 ?
C3' C4' 1.3900 ?
C3' H3' 0.9500 ?
C4' C5' 1.3900 ?
C4' H4' 0.9500 ?
C5' C6' 1.3900 ?
C5' H5' 0.9500 ?
C6' C7' 1.479(5) ?
C7' C8' 1.521(6) ?
C8' H8'A 0.9800 ?
C8' H8'B 0.9800 ?
C8' H8'C 0.9800 ?
C10' C11' 1.519(7) ?
C10' H10C 0.9900 ?
C10' H10D 0.9900 ?
C11' H11D 0.9800 ?
C11' H11E 0.9800 ?
C11' H11F 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3n O3 2_666 0.88 2.23 3.090(15) 166
N3' H3n' O3 2_666 0.88 1.94 2.816(16) 171
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C13 S2 O2 Mo -125.78(12)
C12 S2 O2 Mo 130.66(13)
O3 Mo O2 S2 139.32(13)
O1' Mo O2 S2 22.32(18)
N3 Mo O2 S2 -123.3(3)
O1 Mo O2 S2 35.04(18)
N3' Mo O2 S2 -129.7(3)
N1 Mo O2 S2 -48.22(18)
N1' Mo O2 S2 -59.11(17)
O4 Mo O1 C1 42.4(7)
O3 Mo O1 C1 149.6(6)
O1' Mo O1 C1 -23.9(18)
N3 Mo O1 C1 -82.8(13)
N3' Mo O1 C1 -97.0(11)
N1 Mo O1 C1 -46.5(7)
O2 Mo O1 C1 -128.6(7)
N1' Mo O1 C1 -52.6(7)
O4 Mo N1 C7 -71.6(8)
O3 Mo N1 C7 133.1(5)
O1' Mo N1 C7 22.7(7)
N3 Mo N1 C7 -170.3(11)
O1 Mo N1 C7 28.0(8)
N3' Mo N1 C7 -174.7(10)
O2 Mo N1 C7 105.3(8)
N1' Mo N1 C7 175(3)
O4 Mo N1 N2 107.1(6)
O3 Mo N1 N2 -48.2(12)
O1' Mo N1 N2 -158.6(7)
N3 Mo N1 N2 8.4(9)
O1 Mo N1 N2 -153.3(7)
N3' Mo N1 N2 4.0(9)
O2 Mo N1 N2 -76.0(6)
N1' Mo N1 N2 -5.9(18)
C7 N1 N2 C9 171.6(8)
Mo N1 N2 C9 -7.2(9)
O4 Mo N3 C9 -95.9(15)
O3 Mo N3 C9 158.4(14)
O1' Mo N3 C9 12(2)
O1 Mo N3 C9 30(2)
N3' Mo N3 C9 135(10)
N1 Mo N3 C9 -7.9(13)
O2 Mo N3 C9 74.2(15)
N1' Mo N3 C9 -4.8(12)
Mo O1 C1 C2 -138.2(4)
Mo O1 C1 C6 42.6(9)
O1 C1 C2 C3 -179.3(6)
C6 C1 C2 C3 0.0
C1 C2 C3 C4 0.0
C2 C3 C4 C5 0.0
C3 C4 C5 C6 0.0
C4 C5 C6 C1 0.0
C4 C5 C6 C7 178.1(4)
O1 C1 C6 C5 179.2(6)
C2 C1 C6 C5 0.0
O1 C1 C6 C7 1.3(6)
C2 C1 C6 C7 -178.0(4)
N2 N1 C7 C6 179.0(6)
Mo N1 C7 C6 -2.4(11)
N2 N1 C7 C8 -2.0(11)
Mo N1 C7 C8 176.7(5)
C5 C6 C7 N1 161.3(6)
C1 C6 C7 N1 -20.6(8)
C5 C6 C7 C8 -17.7(6)
C1 C6 C7 C8 160.3(4)
N1 N2 C9 N3 0.9(16)
N1 N2 C9 S1 -179.5(6)
Mo N3 C9 N2 7(2)
Mo N3 C9 S1 -172.6(9)
C10 S1 C9 N2 4.7(8)
C10 S1 C9 N3 -175.7(12)
C9 S1 C10 C11 -81.4(5)
O4 Mo O1' C1' 44.6(7)
O3 Mo O1' C1' 152.7(6)
N3 Mo O1' C1' -64.4(14)
O1 Mo O1' C1' 160(3)
N3' Mo O1' C1' -74.9(13)
N1 Mo O1' C1' -44.2(7)
O2 Mo O1' C1' -127.6(8)
N1' Mo O1' C1' -49.4(7)
O4 Mo N1' C7' -69.8(7)
O3 Mo N1' C7' 151.9(4)
O1' Mo N1' C7' 23.5(7)
N3 Mo N1' C7' -166.9(11)
O1 Mo N1' C7' 29.8(8)
N3' Mo N1' C7' -171.9(11)
N1 Mo N1' C7' -2.3(17)
O2 Mo N1' C7' 105.4(7)
O4 Mo N1' N2' 112.3(6)
O3 Mo N1' N2' -26.0(10)
O1' Mo N1' N2' -154.4(7)
N3 Mo N1' N2' 15.2(9)
O1 Mo N1' N2' -148.1(7)
N3' Mo N1' N2' 10.2(9)
N1 Mo N1' N2' 180(3)
O2 Mo N1' N2' -72.5(6)
C7' N1' N2' C9' 172.1(8)
Mo N1' N2' C9' -9.8(9)
O4 Mo N3' C9' -98.7(15)
O3 Mo N3' C9' 156.5(15)
O1' Mo N3' C9' 18(2)
N3 Mo N3' C9' -47(8)
O1 Mo N3' C9' 40(2)
N1 Mo N3' C9' -10.7(14)
O2 Mo N3' C9' 71.4(15)
N1' Mo N3' C9' -8.6(13)
Mo O1' C1' C2' -132.5(5)
Mo O1' C1' C6' 48.3(9)
O1' C1' C2' C3' -179.1(6)
C6' C1' C2' C3' 0.0
C1' C2' C3' C4' 0.0
C2' C3' C4' C5' 0.0
C3' C4' C5' C6' 0.0
C4' C5' C6' C1' 0.0
C4' C5' C6' C7' 178.0(4)
O1' C1' C6' C5' 179.1(6)
C2' C1' C6' C5' 0.0
O1' C1' C6' C7' 1.2(6)
C2' C1' C6' C7' -177.9(4)
N2' N1' C7' C6' -178.4(6)
Mo N1' C7' C6' 3.7(10)
N2' N1' C7' C8' 0.1(11)
Mo N1' C7' C8' -177.8(5)
C5' C6' C7' N1' 159.1(6)
C1' C6' C7' N1' -23.0(8)
C5' C6' C7' C8' -19.4(6)
C1' C6' C7' C8' 158.6(4)
N1' N2' C9' N3' 2.3(17)
N1' N2' C9' S1' -176.8(6)
Mo N3' C9' N2' 7(2)
Mo N3' C9' S1' -173.7(8)
C10' S1' C9' N2' 5.2(8)
C10' S1' C9' N3' -174.0(12)
C9' S1' C10' C11' -80.7(5)
