#------------------------------------------------------------------------------
#$Date: 2026-06-03 00:54:21 +0200 (Wed 03 de Jun de 2026) $
#$Revision: 306169 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721067.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_7721067
loop_
_publ_author_name
'Sarjanović, Josipa'
'Fiser, Béla'
'Pisk, Jana'
_publ_section_title
;
 Mechanochemical synthesis, solvent-controlled coordination, and catalytic
 oxidation activity of furoic acid-based Mo(vi) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00558F
_journal_year                    2026
_chemical_formula_moiety         'C13 H12 Mo N2 O6'
_chemical_formula_sum            'C13 H12 Mo N2 O6'
_chemical_formula_weight         388.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-08-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-04 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.188(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4144(2)
_cell_length_b                   9.9662(2)
_cell_length_c                   18.8356(4)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    169.97(10)
_cell_measurement_theta_max      78.0580
_cell_measurement_theta_min      4.7510
_cell_volume                     1365.38(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 111.00   0.50    0.40    --  113.25-125.00  60.00  134
  2  ω     42.00  88.00   0.50    0.10    --   47.74-125.00 -60.00   92
  3  ω     85.00 110.00   0.50    0.40    --  113.25-125.00-150.00   50
  4  ω     79.00 105.00   0.50    0.40    --  113.25-125.00-180.00   52
  5  ω     45.00  77.00   0.50    0.40    --  113.25-125.00-180.00   64
  6  ω     58.00  83.00   0.50    0.40    --  113.25-125.00-120.00   50
  7  ω     45.00  71.00   0.50    0.40    --  113.25-125.00 -60.00   52
  8  ω     86.00 111.00   0.50    0.40    --  113.25-125.00 -60.00   50
  9  ω     86.00 111.00   0.50    0.40    --  113.25-125.00   0.00   50
 10  ω     55.00  80.00   0.50    0.40    --  113.25-125.00 150.00   50
 11  ω     86.00 111.00   0.50    0.40    --  113.25-125.00 150.00   50
 12  ω     69.00 100.00   0.50    0.40    --  113.25 -95.00  30.00   62
 13  ω     53.00  79.00   0.50    0.40    --  113.25-125.00   0.00   52
 14  ω     55.00  98.00   0.50    0.40    --  113.25 -95.00 -60.00   86
 15  ω     58.00  86.00   0.50    0.40    --  113.25 -95.00-120.00   56
 16  ω     69.00 105.00   0.50    0.40    --  113.25 -95.00-150.00   72
 17  ω     43.00  69.00   0.50    0.40    --  113.25 -95.00   0.00   52
 18  ω     44.00  70.00   0.50    0.40    --  113.25 -95.00 120.00   52
 19  ω     45.00  70.00   0.50    0.40    --  113.25 -95.00 150.00   50
 20  ω     81.00 106.00   0.50    0.40    --  113.25 -95.00 150.00   50
 21  ω     44.00  99.00   0.50    0.40    --  113.25 -95.00 -90.00  110
 22  ω     43.00  69.00   0.50    0.40    --  113.25 -95.00-180.00   52
 23  ω     77.00 103.00   0.50    0.40    --  113.25 -95.00-180.00   52
 24  ω     73.00 105.00   0.50    0.40    --  113.25 -95.00  60.00   64
 25  ω     44.00  82.00   0.50    0.40    --  113.25 -77.00  60.00   76
 26  ω     66.00  91.00   0.50    0.40    --  113.25 -77.00 120.00   50
 27  ω     47.00  73.00   0.50    0.40    --  113.25 -77.00  30.00   52
 28  ω     45.00  70.00   0.50    0.40    --  113.25 -61.00   0.00   50
 29  ω     58.00  84.00   0.50    0.40    --  113.25 -77.00 -30.00   52
 30  ω     58.00  84.00   0.50    0.40    --  113.25 -77.00-180.00   52
 31  ω     45.00  70.00   0.50    0.40    --  113.25 -61.00-120.00   50
 32  ω     45.00 105.00   0.50    0.40    --  113.25 -77.00 -60.00  120
 33  ω     44.00  69.00   0.50    0.40    --  113.25 -61.00  60.00   50
 34  ω     44.00  70.00   0.50    0.40    --  113.25 -61.00 120.00   52
 35  ω     42.00  70.00   0.50    0.40    --  113.25 -61.00 150.00   56
 36  ω    112.00 176.00   0.50    0.40    --  113.25  61.00 -90.00  128
 37  ω    103.00 178.00   0.50    0.40    --  113.25  39.00-110.00  150
 38  ω     97.00 124.00   0.50    0.40    --  113.25  61.00-150.00   54
 39  ω    104.00 175.00   0.50    0.40    --  113.25  45.00 -60.00  142
 40  ω    113.00 157.00   0.50    0.40    --  113.25  45.00 -30.00   88
 41  ω    107.00 150.00   0.50    0.40    --  113.25  45.00  60.00   86
 42  ω    102.00 175.00   0.50    0.40    --  113.25  30.00  30.00  146
 43  ω     49.00 119.00   0.50    0.10    --   47.74  39.00-110.00  140
 44  ω    112.00 138.00   0.50    0.40    --  113.25  30.00-150.00   52
 45  ω    144.00 178.00   0.50    0.40    --  113.25  30.00-150.00   68
 46  ω    128.00 168.00   0.50    0.40    --  113.25  15.00-180.00   80
 47  ω    126.00 152.00   0.50    0.40    --  113.25 125.00-150.00   52
 48  ω    -15.00  10.00   0.50    0.10    --   47.74 -39.00  95.00   50
 49  ω    -20.00  66.00   0.50    0.10    --   47.74 -77.00 120.00  172
 50  ω    -27.00  23.00   0.50    0.10    --   47.74 -19.00 -30.00  100
 51  ω   -101.00 -34.00   0.50    0.10    --  -47.74 -39.00  95.00  134
 52  ω   -113.00 -82.00   0.50    0.40    --  -91.75 -39.00  95.00   62
 53  ω    -51.00 -21.00   0.50    0.40    --  -91.75  45.00  60.00   60
 54  ω    -59.00 -28.00   0.50    0.40    --  -91.75 125.00 -30.00   62
 55  ω    -44.00 -18.00   0.50    0.10    --  -47.74  39.00-110.00   52
 56  ω    -17.00   9.00   0.50    0.10    --  -47.74  39.00-110.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1704858000
_diffrn_orient_matrix_UB_12      -0.0755758000
_diffrn_orient_matrix_UB_13      0.0287935000
_diffrn_orient_matrix_UB_21      -0.0875118000
_diffrn_orient_matrix_UB_22      0.0089345000
_diffrn_orient_matrix_UB_23      -0.1620022000
_diffrn_orient_matrix_UB_31      0.0899522000
_diffrn_orient_matrix_UB_32      -0.1346894000
_diffrn_orient_matrix_UB_33      -0.0268497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.055
_diffrn_reflns_theta_min         4.787
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.187
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+3.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2552
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00558f2.cif
_cod_data_source_block           exp_7221
_cod_database_code               7721067
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C13 H12 N2 O6 Mo'
_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   0.821
_shelx_estimated_absorpt_t_min   0.347
_diffrn_oxdiff_digest_hkl
;
01fd8c943e2133d9dc825d9e12d6af5f9f206c
;
_olex2_refinement_description
;
1. Restrained distances
 H6-O6
 0.82 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6A), C12(H12), C9(H9), C3(H3), C11(H11), C10(H10), C2(H2), C1(H1)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.226
_oxdiff_exptl_absorpt_empirical_full_min 0.615
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_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
Mo1 Mo 0.78907(4) 0.75416(3) 0.58193(2) 0.02624(14) Uani 1 1 d . . . . .
O2 O 0.7074(4) 0.6048(3) 0.64128(16) 0.0295(6) Uani 1 1 d . . . . .
O3 O 0.8022(4) 0.8344(3) 0.49023(17) 0.0330(6) Uani 1 1 d . . . . .
O6 O 0.4773(4) 0.7498(3) 0.53718(18) 0.0325(7) Uani 1 1 d D . . . .
O1 O 0.6172(5) 0.2525(3) 0.63338(18) 0.0325(6) Uani 1 1 d . . . . .
O4 O 0.7327(4) 0.8856(3) 0.63086(17) 0.0342(6) Uani 1 1 d . . . . .
N1 N 0.6949(4) 0.4546(3) 0.54700(18) 0.0257(6) Uani 1 1 d . . . . .
O5 O 1.0176(5) 0.7261(3) 0.6129(2) 0.0387(7) Uani 1 1 d . . . . .
N2 N 0.7487(4) 0.5686(3) 0.51332(18) 0.0243(6) Uani 1 1 d . . . . .
C4 C 0.6360(5) 0.3798(4) 0.6607(2) 0.0276(8) Uani 1 1 d . . . . .
C6 C 0.7785(5) 0.5520(4) 0.4491(2) 0.0263(8) Uani 1 1 d . . . . .
H6A H 0.761349 0.464672 0.428599 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6821(5) 0.4837(4) 0.6132(2) 0.0251(7) Uani 1 1 d . . . . .
C8 C 0.8486(6) 0.7930(4) 0.4283(2) 0.0287(8) Uani 1 1 d . . . . .
C7 C 0.8361(5) 0.6569(4) 0.4059(2) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.8791(6) 0.6254(5) 0.3385(2) 0.0320(9) Uani 1 1 d . . . . .
H12 H 0.867099 0.535161 0.321987 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9101(6) 0.8903(4) 0.3845(3) 0.0339(9) Uani 1 1 d . . . . .
H9 H 0.921930 0.981261 0.399850 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6153(6) 0.3820(4) 0.7302(2) 0.0320(9) Uani 1 1 d . . . . .
H3 H 0.622462 0.458223 0.760890 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9377(6) 0.7208(5) 0.2958(3) 0.0360(9) Uani 1 1 d . . . . .
H11 H 0.967448 0.696482 0.250718 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9535(6) 0.8537(5) 0.3191(3) 0.0363(9) Uani 1 1 d . . . . .
H10 H 0.994535 0.919904 0.289562 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5802(7) 0.2462(4) 0.7483(3) 0.0374(10) Uani 1 1 d . . . . .
H2 H 0.558513 0.213862 0.793310 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5843(6) 0.1742(4) 0.6885(3) 0.0372(10) Uani 1 1 d . . . . .
H1 H 0.566457 0.079895 0.685117 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3552(6) 0.8614(4) 0.5309(3) 0.0392(10) Uani 1 1 d . . . . .
H13A H 0.343442 0.901130 0.482639 0.059 Uiso 1 1 calc R U . . .
H13B H 0.403923 0.928526 0.567652 0.059 Uiso 1 1 calc R U . . .
H13C H 0.234226 0.831239 0.538113 0.059 Uiso 1 1 calc R U . . .
H6 H 0.434(8) 0.688(4) 0.510(3) 0.047 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 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0438
0 1 0 0.0132
2 0 -1 0.0549
2 -2 -1 0.0583
-2 -1 0 0.0945
0 0 -1 0.0231
0 0 1 0.0019
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
O2 Mo1 O6 78.55(12) . . ?
O2 Mo1 N2 71.99(11) . . ?
O3 Mo1 O2 151.02(12) . . ?
O3 Mo1 O6 84.32(13) . . ?
O3 Mo1 N2 81.36(12) . . ?
O4 Mo1 O2 97.82(14) . . ?
O4 Mo1 O3 103.13(13) . . ?
O4 Mo1 O6 82.99(13) . . ?
O4 Mo1 O5 105.87(16) . . ?
O4 Mo1 N2 158.21(14) . . ?
O5 Mo1 O2 94.28(15) . . ?
O5 Mo1 O3 98.94(16) . . ?
O5 Mo1 O6 169.43(13) . . ?
O5 Mo1 N2 94.28(14) . . ?
N2 Mo1 O6 76.19(11) . . ?
C5 O2 Mo1 119.1(2) . . ?
C8 O3 Mo1 135.9(3) . . ?
Mo1 O6 H6 119(4) . . ?
C13 O6 Mo1 126.3(3) . . ?
C13 O6 H6 111(4) . . ?
C1 O1 C4 105.4(3) . . ?
C5 N1 N2 109.5(3) . . ?
N1 N2 Mo1 115.3(2) . . ?
C6 N2 Mo1 128.5(3) . . ?
C6 N2 N1 116.1(3) . . ?
O1 C4 C5 116.7(4) . . ?
C3 C4 O1 111.0(4) . . ?
C3 C4 C5 132.2(4) . . ?
N2 C6 H6A 117.9 . . ?
N2 C6 C7 124.3(4) . . ?
C7 C6 H6A 117.9 . . ?
O2 C5 C4 116.0(3) . . ?
N1 C5 O2 123.9(3) . . ?
N1 C5 C4 120.1(3) . . ?
O3 C8 C7 122.6(4) . . ?
O3 C8 C9 117.7(4) . . ?
C9 C8 C7 119.7(4) . . ?
C8 C7 C6 122.5(4) . . ?
C12 C7 C6 119.5(4) . . ?
C12 C7 C8 118.1(4) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 C7 121.9(4) . . ?
C11 C12 H12 119.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C4 C3 H3 127.0 . . ?
C4 C3 C2 106.0(4) . . ?
C2 C3 H3 127.0 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C3 C2 H2 127.1 . . ?
C1 C2 C3 105.7(4) . . ?
C1 C2 H2 127.1 . . ?
O1 C1 H1 124.1 . . ?
C2 C1 O1 111.8(4) . . ?
C2 C1 H1 124.1 . . ?
O6 C13 H13A 109.5 . . ?
O6 C13 H13B 109.5 . . ?
O6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 O2 2.024(3) . ?
Mo1 O3 1.923(3) . ?
Mo1 O6 2.302(3) . ?
Mo1 O4 1.700(3) . ?
Mo1 O5 1.704(3) . ?
Mo1 N2 2.243(3) . ?
O2 C5 1.317(5) . ?
O3 C8 1.343(5) . ?
O6 C13 1.424(5) . ?
O6 H6 0.82(2) . ?
O1 C4 1.366(5) . ?
O1 C1 1.358(5) . ?
N1 N2 1.396(4) . ?
N1 C5 1.301(5) . ?
N2 C6 1.282(5) . ?
C4 C5 1.452(5) . ?
C4 C3 1.348(6) . ?
C6 H6A 0.9500 . ?
C6 C7 1.439(5) . ?
C8 C7 1.418(6) . ?
C8 C9 1.406(6) . ?
C7 C12 1.404(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.432(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(7) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.340(7) . ?
C1 H1 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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
Mo1 O2 C5 N1 -4.6(5) . . . . ?
Mo1 O2 C5 C4 175.9(3) . . . . ?
Mo1 O3 C8 C7 25.4(6) . . . . ?
Mo1 O3 C8 C9 -155.2(3) . . . . ?
Mo1 N2 C6 C7 -3.9(6) . . . . ?
O3 C8 C7 C6 -2.1(6) . . . . ?
O3 C8 C7 C12 176.8(4) . . . . ?
O3 C8 C9 C10 -177.8(4) . . . . ?
O1 C4 C5 O2 -177.3(3) . . . . ?
O1 C4 C5 N1 3.2(6) . . . . ?
O1 C4 C3 C2 -0.2(5) . . . . ?
N1 N2 C6 C7 -179.5(4) . . . . ?
N2 N1 C5 O2 3.3(5) . . . . ?
N2 N1 C5 C4 -177.2(3) . . . . ?
N2 C6 C7 C8 -6.2(6) . . . . ?
N2 C6 C7 C12 174.9(4) . . . . ?
C4 O1 C1 C2 0.5(5) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
C6 C7 C12 C11 -178.8(4) . . . . ?
C5 N1 N2 Mo1 -0.7(4) . . . . ?
C5 N1 N2 C6 175.6(4) . . . . ?
C5 C4 C3 C2 -176.7(4) . . . . ?
C8 C7 C12 C11 2.3(6) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C7 C8 C9 C10 1.7(6) . . . . ?
C7 C12 C11 C10 -0.8(7) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C9 C8 C7 C6 178.5(4) . . . . ?
C9 C8 C7 C12 -2.7(6) . . . . ?
C3 C4 C5 O2 -0.9(7) . . . . ?
C3 C4 C5 N1 179.6(4) . . . . ?
C3 C2 C1 O1 -0.6(6) . . . . ?
C1 O1 C4 C5 176.9(4) . . . . ?
C1 O1 C4 C3 -0.2(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -1.0001 0.0009 0.0756 -0.0091 0.1347
0.0001 1.0001 -0.0009 -0.0756 0.0091 -0.1347
1.9999 0.0016 -1.0035 -0.3700 -0.0124 0.2066
1.9997 -1.9986 -1.0017 -0.2187 -0.0306 0.4760
-2.0017 -1.0011 0.0050 0.4171 0.1654 -0.0453
-0.0016 0.0007 -0.9994 -0.0285 0.1621 0.0266
0.0016 -0.0007 0.9994 0.0285 -0.1621 -0.0266
