#------------------------------------------------------------------------------
#$Date: 2023-04-05 01:48:22 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712720.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_7712720
loop_
_publ_author_name
'Rana, Lata'
'Dheeraj, ?'
'Hundal, Geeta'
_publ_section_title
;
 New bis[cis-{MoO₂}] complexes with dihydrazone ligands:
 synthesis, characterization, theoretical investigation and their
 peroxidase mimicking activity.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00118k
_journal_year                    2023
_chemical_formula_moiety         'C24 H22 Mo2 N4 O10 S, C2 H6 O S, H2 O'
_chemical_formula_sum            'C26 H30 Mo2 N4 O12 S2'
_chemical_formula_weight         846.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-22 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                115.430(2)
_cell_angle_beta                 96.755(2)
_cell_angle_gamma                92.525(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3913(2)
_cell_length_b                   14.0722(3)
_cell_length_c                   15.2335(3)
_cell_measurement_reflns_used    17797
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.6030
_cell_measurement_theta_min      2.4450
_cell_volume                     1604.28(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.179
_diffrn_reflns_theta_min         2.458
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       square
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0895P)²+1.5769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4806
_reflns_number_total             6777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00118k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1604.27(7)
_cod_database_code               7712720
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB = O2W-H2WA = O2W-H2WB
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C26')
4. Others
 Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C26'(H26D,H26E,H26F)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
;
_olex2_submission_original_sample_id 'complex 1'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6094(6) 0.5295(4) 0.6562(3) 0.0404(10) Uani 1 1 d . . . . .
H1 H 0.602480 0.478140 0.679020 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5399(5) 0.6231(3) 0.7021(3) 0.0391(10) Uani 1 1 d . . . . .
C3 C 0.5512(6) 0.6996(4) 0.6684(3) 0.0418(10) Uani 1 1 d . . . . .
H3 H 0.505026 0.762319 0.698670 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6312(6) 0.6827(4) 0.5895(3) 0.0476(11) Uani 1 1 d . . . . .
H4 H 0.639224 0.734669 0.567474 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6990(6) 0.5905(4) 0.5434(3) 0.0440(11) Uani 1 1 d . . . . .
H5 H 0.751756 0.579782 0.490027 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6885(5) 0.5123(4) 0.5769(3) 0.0401(10) Uani 1 1 d . . . . .
C7 C 0.4518(6) 0.6389(3) 0.7847(3) 0.0396(10) Uani 1 1 d . . . . .
C8 C 0.3340(6) 0.5314(4) 0.9292(4) 0.0498(12) Uani 1 1 d . . . . .
H8 H 0.376205 0.466915 0.900332 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2524(6) 0.5510(4) 1.0124(3) 0.0485(12) Uani 1 1 d . . . . .
C10 C 0.1883(6) 0.6455(4) 1.0635(3) 0.0494(12) Uani 1 1 d . . . . .
C11 C 0.1130(7) 0.6599(5) 1.1445(4) 0.0635(15) Uani 1 1 d . . . . .
H11 H 0.068254 0.722446 1.178247 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1059(8) 0.5802(5) 1.1737(4) 0.0707(17) Uani 1 1 d . . . . .
H12 H 0.058303 0.590529 1.228845 0.085 Uiso 1 1 calc R U . . .
C13 C 0.1660(7) 0.4870(5) 1.1249(4) 0.0662(16) Uani 1 1 d . . . . .
H13 H 0.157472 0.433481 1.145096 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2400(7) 0.4731(5) 1.0448(4) 0.0625(14) Uani 1 1 d . . . . .
H14 H 0.282811 0.409713 1.011534 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8021(10) 0.8472(7) 1.0277(7) 0.117(3) Uani 1 1 d . . . . .
H15A H 0.878745 0.901154 1.029823 0.176 Uiso 1 1 calc R U . . .
H15B H 0.829055 0.834924 1.084685 0.176 Uiso 1 1 calc R U . . .
H15C H 0.804628 0.783017 0.969460 0.176 Uiso 1 1 calc R U . . .
C16 C 0.6254(10) 0.9880(5) 1.1486(5) 0.086(2) Uani 1 1 d . . . . .
H16A H 0.692641 1.048638 1.155834 0.129 Uiso 1 1 calc R U . . .
H16B H 0.520470 1.008033 1.163864 0.129 Uiso 1 1 calc R U . . .
H16C H 0.672965 0.961127 1.192716 0.129 Uiso 1 1 calc R U . . .
C17 C 0.7548(6) 0.4105(4) 0.5274(3) 0.0414(10) Uani 1 1 d . . . . .
C18 C 0.9500(6) 0.2563(4) 0.3443(3) 0.0443(11) Uani 1 1 d . . . . .
H18 H 0.963223 0.301293 0.314734 0.053 Uiso 1 1 calc R U . . .
C19 C 1.0139(6) 0.1562(4) 0.3023(3) 0.0456(11) Uani 1 1 d . . . . .
C20 C 1.0113(6) 0.0833(4) 0.3434(4) 0.0509(12) Uani 1 1 d . . . . .
C21 C 1.0869(7) -0.0078(4) 0.3022(4) 0.0613(14) Uani 1 1 d . . . . .
H21 H 1.087404 -0.055616 0.329444 0.074 Uiso 1 1 calc R U . . .
C22 C 1.1616(8) -0.0279(5) 0.2210(5) 0.0728(17) Uani 1 1 d . . . . .
H22 H 1.211730 -0.089514 0.193841 0.087 Uiso 1 1 calc R U . . .
C23 C 1.1632(8) 0.0414(5) 0.1795(4) 0.0686(16) Uani 1 1 d . . . . .
H23 H 1.213864 0.027030 0.124660 0.082 Uiso 1 1 calc R U . . .
C24 C 1.0893(7) 0.1322(4) 0.2199(4) 0.0566(13) Uani 1 1 d . . . . .
H24 H 1.089583 0.178933 0.191437 0.068 Uiso 1 1 calc R U . . .
N1 N 0.4410(5) 0.5655(3) 0.8142(3) 0.0478(10) Uani 1 1 d . . . . .
N2 N 0.3524(5) 0.5969(3) 0.8920(3) 0.0440(9) Uani 1 1 d . . . . .
N3 N 0.8297(5) 0.3906(3) 0.4527(3) 0.0409(9) Uani 1 1 d . . . . .
N4 N 0.8764(5) 0.2887(3) 0.4191(3) 0.0409(9) Uani 1 1 d . . . . .
O1 O 0.3865(4) 0.7285(2) 0.8246(2) 0.0457(8) Uani 1 1 d . . . . .
O2 O 0.1981(5) 0.7273(3) 1.0388(2) 0.0597(10) Uani 1 1 d . . . . .
O3 O 0.0757(5) 0.6892(3) 0.8496(3) 0.0608(10) Uani 1 1 d . . . . .
O4 O 0.2384(5) 0.8812(3) 0.9650(3) 0.0659(11) Uani 1 1 d . . . . .
O5 O 0.4993(5) 0.7974(3) 1.0227(3) 0.0675(11) Uani 1 1 d . . . . .
O6 O 0.7339(4) 0.3421(3) 0.5638(2) 0.0522(9) Uani 1 1 d . . . . .
O7 O 0.9441(5) 0.1006(3) 0.4239(3) 0.0598(10) Uani 1 1 d . . . . .
O8 O 0.7844(6) 0.1611(3) 0.5902(3) 0.0732(12) Uani 1 1 d . . . . .
O9 O 0.6262(5) 0.1408(3) 0.4182(3) 0.0725(11) Uani 1 1 d . . . . .
Mo1 Mo 0.24829(5) 0.74950(3) 0.92942(3) 0.04500(15) Uani 1 1 d . . . . .
Mo2 Mo 0.79932(6) 0.19540(3) 0.49753(3) 0.04997(16) Uani 1 1 d . . . . .
S1 S 0.6069(2) 0.88877(13) 1.02601(11) 0.0685(4) Uani 1 1 d . . . . .
S2 S 0.3308(3) 0.1671(2) 0.69246(19) 0.1213(9) Uani 1 1 d . . . . .
O11 O 0.1939(7) 0.2314(5) 0.7200(4) 0.1089(17) Uani 1 1 d . . . . .
C25 C 0.3263(12) 0.1172(8) 0.5665(6) 0.123(3) Uani 1 1 d . . . . .
H25A H 0.414562 0.075321 0.547563 0.184 Uiso 1 1 calc R U . . .
H25B H 0.226257 0.074026 0.533357 0.184 Uiso 1 1 calc R U . . .
H25C H 0.335776 0.174737 0.548726 0.184 Uiso 1 1 calc R U . . .
C26 C 0.506(2) 0.2367(17) 0.7425(13) 0.131(6) Uani 0.602(16) 1 d . . P A 1
H26A H 0.590085 0.191717 0.722564 0.197 Uiso 0.602(16) 1 calc R U P A 1
H26B H 0.516333 0.291795 0.721684 0.197 Uiso 0.602(16) 1 calc R U P A 1
H26C H 0.513138 0.267650 0.812840 0.197 Uiso 0.602(16) 1 calc R U P A 1
C26' C 0.466(3) 0.284(2) 0.697(2) 0.131(6) Uani 0.398(16) 1 d . . P A 2
H26D H 0.569194 0.261807 0.680633 0.197 Uiso 0.398(16) 1 calc R U P A 2
H26E H 0.415868 0.306976 0.650286 0.197 Uiso 0.398(16) 1 calc R U P A 2
H26F H 0.478958 0.341245 0.761723 0.197 Uiso 0.398(16) 1 calc R U P A 2
O2W O 1.0883(7) 0.4980(4) 0.6600(3) 0.0786(13) Uani 1 1 d D . . . .
H2WA H 1.106(9) 0.533(5) 0.629(5) 0.094 Uiso 1 1 d D U . . .
H2WB H 1.079(9) 0.532(5) 0.719(2) 0.094 Uiso 1 1 d D U . . .
O1W O 1.0432(6) 0.2862(3) 0.5877(3) 0.0672(11) Uani 1 1 d D . . . .
H1WA H 1.101(7) 0.263(5) 0.623(4) 0.081 Uiso 1 1 d D U . . .
H1WB H 1.083(8) 0.347(2) 0.611(5) 0.081 Uiso 1 1 d D U . . .
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'
Mo Mo -1.6832 0.6857 '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'
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 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.6(4) . . ?
C1 C2 C7 119.9(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 120.5(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C17 119.2(4) . . ?
C5 C6 C17 121.5(4) . . ?
N1 C7 C2 119.4(4) . . ?
N1 C7 O1 123.3(4) . . ?
O1 C7 C2 117.3(4) . . ?
C9 C8 H8 117.8 . . ?
N2 C8 H8 117.8 . . ?
N2 C8 C9 124.5(5) . . ?
C10 C9 C8 123.1(4) . . ?
C14 C9 C8 118.7(5) . . ?
C14 C9 C10 118.2(5) . . ?
C9 C10 C11 120.2(5) . . ?
O2 C10 C9 122.5(4) . . ?
O2 C10 C11 117.3(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.9(6) . . ?
C13 C14 H14 119.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
N3 C17 C6 121.4(4) . . ?
N3 C17 O6 122.5(4) . . ?
O6 C17 C6 116.1(4) . . ?
C19 C18 H18 117.4 . . ?
N4 C18 H18 117.4 . . ?
N4 C18 C19 125.1(4) . . ?
C20 C19 C18 123.3(4) . . ?
C24 C19 C18 118.1(4) . . ?
C24 C19 C20 118.5(4) . . ?
C21 C20 C19 119.3(5) . . ?
O7 C20 C19 122.8(4) . . ?
O7 C20 C21 117.9(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(5) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.6(5) . . ?
C23 C24 H24 119.2 . . ?
C7 N1 N2 109.6(4) . . ?
C8 N2 N1 116.0(4) . . ?
C8 N2 Mo1 128.4(3) . . ?
N1 N2 Mo1 115.5(3) . . ?
C17 N3 N4 109.5(3) . . ?
C18 N4 N3 117.2(4) . . ?
C18 N4 Mo2 127.0(3) . . ?
N3 N4 Mo2 115.7(3) . . ?
C7 O1 Mo1 119.2(3) . . ?
C10 O2 Mo1 137.3(3) . . ?
S1 O5 Mo1 119.8(2) . . ?
C17 O6 Mo2 120.9(3) . . ?
C20 O7 Mo2 136.2(3) . . ?
N2 Mo1 O5 76.05(15) . . ?
O1 Mo1 N2 72.06(13) . . ?
O1 Mo1 O5 79.86(14) . . ?
O2 Mo1 N2 82.07(14) . . ?
O2 Mo1 O1 150.86(15) . . ?
O2 Mo1 O5 81.11(16) . . ?
O3 Mo1 N2 92.35(16) . . ?
O3 Mo1 O1 95.14(16) . . ?
O3 Mo1 O2 99.17(18) . . ?
O3 Mo1 O4 105.1(2) . . ?
O3 Mo1 O5 168.27(16) . . ?
O4 Mo1 N2 159.87(18) . . ?
O4 Mo1 O1 95.99(15) . . ?
O4 Mo1 O2 104.52(16) . . ?
O4 Mo1 O5 86.08(18) . . ?
N4 Mo2 O1W 75.76(14) . . ?
O6 Mo2 N4 71.07(13) . . ?
O6 Mo2 O1W 79.77(15) . . ?
O7 Mo2 N4 82.72(14) . . ?
O7 Mo2 O6 150.08(15) . . ?
O7 Mo2 O1W 80.00(17) . . ?
O8 Mo2 N4 159.34(19) . . ?
O8 Mo2 O6 97.42(16) . . ?
O8 Mo2 O7 102.71(17) . . ?
O8 Mo2 O1W 85.48(19) . . ?
O9 Mo2 N4 93.37(17) . . ?
O9 Mo2 O6 96.72(18) . . ?
O9 Mo2 O7 99.04(19) . . ?
O9 Mo2 O8 105.2(2) . . ?
O9 Mo2 O1W 169.13(17) . . ?
C15 S1 C16 99.6(4) . . ?
O5 S1 C15 103.9(4) . . ?
O5 S1 C16 105.2(3) . . ?
O11 S2 C25 108.6(4) . . ?
O11 S2 C26 112.6(8) . . ?
O11 S2 C26' 92.3(10) . . ?
C25 S2 C26' 84.1(9) . . ?
C26 S2 C25 106.2(8) . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 C26' H26D 109.5 . . ?
S2 C26' H26E 109.5 . . ?
S2 C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
H2WA O2W H2WB 117(7) . . ?
Mo2 O1W H1WA 121(4) . . ?
Mo2 O1W H1WB 135(5) . . ?
H1WA O1W H1WB 101(6) . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.391(6) . ?
C1 C6 1.381(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.475(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(6) . ?
C6 C17 1.474(6) . ?
C7 N1 1.295(6) . ?
C7 O1 1.319(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.440(6) . ?
C8 N2 1.284(6) . ?
C9 C10 1.392(7) . ?
C9 C14 1.387(7) . ?
C10 C11 1.394(7) . ?
C10 O2 1.359(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(8) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 S1 1.764(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 S1 1.771(6) . ?
C17 N3 1.295(6) . ?
C17 O6 1.316(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.434(6) . ?
C18 N4 1.278(6) . ?
C19 C20 1.412(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.384(7) . ?
C20 O7 1.342(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(7) . ?
C24 H24 0.9300 . ?
N1 N2 1.393(5) . ?
N2 Mo1 2.221(4) . ?
N3 N4 1.393(5) . ?
N4 Mo2 2.241(4) . ?
O1 Mo1 2.011(3) . ?
O2 Mo1 1.910(3) . ?
O3 Mo1 1.699(4) . ?
O4 Mo1 1.701(3) . ?
O5 Mo1 2.293(4) . ?
O5 S1 1.518(4) . ?
O6 Mo2 2.006(3) . ?
O7 Mo2 1.922(3) . ?
O8 Mo2 1.692(4) . ?
O9 Mo2 1.689(4) . ?
Mo2 O1W 2.304(5) . ?
S2 O11 1.480(5) . ?
S2 C25 1.732(8) . ?
S2 C26 1.632(17) . ?
S2 C26' 1.93(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
O2W H2WA 0.84(2) . ?
O2W H2WB 0.84(2) . ?
O1W H1WA 0.86(2) . ?
O1W H1WB 0.82(2) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C7 N1 0.4(7) . . . . ?
C1 C2 C7 O1 -179.1(4) . . . . ?
C1 C6 C17 N3 179.9(4) . . . . ?
C1 C6 C17 O6 -0.5(6) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
C2 C1 C6 C17 -177.4(4) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C2 C7 N1 N2 -179.6(4) . . . . ?
C2 C7 O1 Mo1 174.6(3) . . . . ?
C3 C2 C7 N1 179.1(4) . . . . ?
C3 C2 C7 O1 -0.5(7) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C17 177.8(4) . . . . ?
C5 C6 C17 N3 2.2(7) . . . . ?
C5 C6 C17 O6 -178.2(4) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C6 C1 C2 C7 178.3(4) . . . . ?
C6 C17 N3 N4 -178.8(4) . . . . ?
C6 C17 O6 Mo2 174.5(3) . . . . ?
C7 C2 C3 C4 -178.7(4) . . . . ?
C7 N1 N2 C8 -179.2(4) . . . . ?
C7 N1 N2 Mo1 4.5(5) . . . . ?
C8 C9 C10 C11 -179.0(5) . . . . ?
C8 C9 C10 O2 -0.2(8) . . . . ?
C8 C9 C14 C13 178.9(5) . . . . ?
C9 C8 N2 N1 177.3(5) . . . . ?
C9 C8 N2 Mo1 -7.0(8) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C9 C10 O2 Mo1 14.6(8) . . . . ?
C10 C9 C14 C13 0.3(8) . . . . ?
C10 C11 C12 C13 -1.7(9) . . . . ?
C11 C10 O2 Mo1 -166.6(4) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C12 C13 C14 C9 -0.9(9) . . . . ?
C14 C9 C10 C11 -0.4(8) . . . . ?
C14 C9 C10 O2 178.4(5) . . . . ?
C17 N3 N4 C18 179.0(4) . . . . ?
C17 N3 N4 Mo2 2.7(5) . . . . ?
C18 C19 C20 C21 -175.0(5) . . . . ?
C18 C19 C20 O7 2.0(8) . . . . ?
C18 C19 C24 C23 175.4(5) . . . . ?
C19 C18 N4 N3 176.8(4) . . . . ?
C19 C18 N4 Mo2 -7.4(7) . . . . ?
C19 C20 C21 C22 -1.1(9) . . . . ?
C19 C20 O7 Mo2 15.3(8) . . . . ?
C20 C19 C24 C23 -1.4(8) . . . . ?
C20 C21 C22 C23 0.2(10) . . . . ?
C21 C20 O7 Mo2 -167.7(4) . . . . ?
C21 C22 C23 C24 0.1(10) . . . . ?
C22 C23 C24 C19 0.5(9) . . . . ?
C24 C19 C20 C21 1.7(8) . . . . ?
C24 C19 C20 O7 178.7(5) . . . . ?
N1 C7 O1 Mo1 -4.9(6) . . . . ?
N2 C8 C9 C10 -1.9(8) . . . . ?
N2 C8 C9 C14 179.6(5) . . . . ?
N3 C17 O6 Mo2 -5.8(6) . . . . ?
N4 C18 C19 C20 -4.1(8) . . . . ?
N4 C18 C19 C24 179.2(5) . . . . ?
O1 C7 N1 N2 -0.1(6) . . . . ?
O2 C10 C11 C12 -177.7(5) . . . . ?
O6 C17 N3 N4 1.6(6) . . . . ?
O7 C20 C21 C22 -178.2(5) . . . . ?
Mo1 O5 S1 C15 -142.0(4) . . . . ?
Mo1 O5 S1 C16 113.9(4) . . . . ?
