#------------------------------------------------------------------------------
#$Date: 2024-06-14 03:08:29 +0200 (Fri 14 de Jun de 2024) $
#$Revision: 292382 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/88/7248864.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_7248864
loop_
_publ_author_name
'Pisk, Jana'
'Vrdoljak, Višnja'
'Mandarić, Mirna'
'Hrenar, Tomica'
'Agustin, Dominique'
'Rubčić, Mirta'
_publ_section_title
;
 Impact of POM's coordination mode and Mo-hybrid constituents on the
 binding, stability, and catalytic properties of hybrid (pre)catalysts
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              19029
_journal_page_last               19040
_journal_paper_doi               10.1039/D4RA03563A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'Mo6 O19, 2(C14 H12 Mo N3 O5)'
_chemical_formula_sum            'C28 H24 Mo8 N6 O29'
_chemical_formula_weight         1676.05
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-27 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.381(2)
_cell_angle_beta                 105.966(2)
_cell_angle_gamma                93.753(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8403(2)
_cell_length_b                   9.1695(2)
_cell_length_c                   14.0494(3)
_cell_measurement_reflns_used    8579
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      77.2400
_cell_measurement_theta_min      3.4170
_cell_volume                     1037.78(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    101.00 162.00   0.50    0.09    --  107.75  30.00   0.00  122
  2  ω     94.00 169.00   0.50    0.09    --  107.75  15.00  60.00  150
  3  ω     96.00 166.00   0.50    0.09    --  107.75  15.00 120.00  140
  4  ω     97.00 178.00   0.50    0.09    --  107.75  15.00 -30.00  162
  5  ω    106.00 131.00   0.50    0.09    --  107.75  15.00-180.00   50
  6  ω    141.00 177.00   0.50    0.09    --  107.75  15.00-180.00   72
  7  ω    100.00 176.00   0.50    0.09    --  107.75  30.00-120.00  152
  8  ω     73.00  98.00   0.50    0.09    --  107.75 -95.00  90.00   50
  9  ω     55.00 112.00   0.50    0.09    --  107.75-125.00  90.00  114
 10  ω     87.00 112.00   0.50    0.09    --  107.75-125.00  60.00   50
 11  ω     60.00  86.00   0.50    0.09    --  107.75-125.00  60.00   52
 12  ω     44.00 107.00   0.50    0.09    --  107.75-102.00  22.68  126
 13  ω     71.00 101.00   0.50    0.09    --  107.75 -96.00 137.00   60
 14  ω     -4.00  78.00   0.50    0.05    --   46.91 -96.00 137.00  164
 15  ω     46.00 101.00   0.50    0.09    --  107.75 -95.00 120.00  110
 16  ω     44.00 112.00   0.50    0.09    --  107.75-125.00 -60.00  136
 17  ω     73.00  99.00   0.50    0.09    --  107.75 -95.00-180.00   52
 18  ω     87.00 112.00   0.50    0.09    --  107.75-125.00-150.00   50
 19  ω     77.00 108.00   0.50    0.09    --  107.75-109.00 -66.79   62
 20  ω     60.00 104.00   0.50    0.09    --  107.75 -95.00 -60.00   88
 21  ω     36.00  91.00   0.50    0.09    --  107.75 -95.00 -30.00  110
 22  ω     38.00  69.00   0.50    0.09    --  107.75 -95.00  60.00   62
 23  ω     44.00  69.00   0.50    0.09    --  107.75 -95.00  90.00   50
 24  ω     77.00 103.00   0.50    0.09    --  107.75 -95.00  60.00   52
 25  ω     35.00  70.00   0.50    0.09    --  107.75 -95.00-180.00   70
 26  ω     62.00 104.00   0.50    0.09    --  107.75 -77.00 -60.00   84
 27  ω     42.00  73.00   0.50    0.09    --  107.75 -77.00-180.00   62
 28  ω     60.00  86.00   0.50    0.09    --  107.75 -77.00-150.00   52
 29  ω     36.00  71.00   0.50    0.09    --  107.75 -61.00-180.00   70
 30  ω     39.00  70.00   0.50    0.09    --  107.75 -77.00 -90.00   62
 31  ω    -19.00  25.00   0.50    0.05    --   46.91 -19.00-150.00   88
 32  ω     37.00  63.00   0.50    0.09    --  107.75 -77.00  60.00   52
 33  ω     46.00  87.00   0.50    0.09    --  107.75 -77.00  90.00   82
 34  ω     35.00  68.00   0.50    0.09    --  107.75 -61.00 120.00   66
 35  ω    117.00 165.00   0.50    0.09    --  107.75  96.00-114.00   96
 36  ω     98.00 123.00   0.50    0.09    --  107.75 125.00   0.00   50
 37  ω    115.00 140.00   0.50    0.09    --  107.75 125.00 -30.00   50
 38  ω    133.00 159.00   0.50    0.09    --  107.75 125.00   0.00   52
 39  ω    -43.00  -7.00   0.50    0.05    --  -46.91  38.00-150.00   72
 40  ω     -3.00  24.00   0.50    0.05    --  -46.91  38.00-150.00   54
 41  ω    -47.00 -14.00   0.50    0.09    --  -86.25  45.00 -90.00   66
 42  ω    -50.00 -14.00   0.50    0.09    --  -86.25  45.00  30.00   72
 43  ω    -50.00 -24.00   0.50    0.09    --  -86.25  45.00  90.00   52
 44  ω   -158.00-113.00   0.50    0.09    --  -86.25 -45.00 -30.00   90
 45  ω   -118.00 -78.00   0.50    0.05    --  -46.91-125.00 -60.00   80
 46  ω   -117.00 -73.00   0.50    0.05    --  -46.91-125.00-120.00   88
 47  ω   -118.00 -74.00   0.50    0.05    --  -46.91-125.00-150.00   88
 48  ω   -146.00-121.00   0.50    0.09    --  -86.25 -96.00 137.00   50
 49  ω    -53.00  25.00   0.50    0.05    --  -46.91  96.00-114.00  156
 50  ω    -71.00 -46.00   0.50    0.09    --  -86.25  96.00-114.00   50
;
_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      0.0042145000
_diffrn_orient_matrix_UB_12      -0.0083344000
_diffrn_orient_matrix_UB_13      -0.1102849000
_diffrn_orient_matrix_UB_21      0.0195869000
_diffrn_orient_matrix_UB_22      -0.1709326000
_diffrn_orient_matrix_UB_23      -0.0222202000
_diffrn_orient_matrix_UB_31      -0.1823794000
_diffrn_orient_matrix_UB_32      -0.0462017000
_diffrn_orient_matrix_UB_33      -0.0419713000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14341
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.001
_diffrn_reflns_theta_min         5.089
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.157
_exptl_absorpt_correction_T_max  0.04313
_exptl_absorpt_correction_T_min  0.00166
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'grayish red'
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_description       sphere
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.022
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         2.554
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0802
_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)+(0.1417P)²+0.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4083
_reflns_number_total             4320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03563a2.cif
_cod_data_source_block           3H
_cod_database_code               7248864
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mo4 N3 O14 C13'
_chemical_oxdiff_usercomment     ' '
_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   0.665
_shelx_estimated_absorpt_t_min   0.245
_diffrn_oxdiff_digest_frames
;
01f90d87c4acf4f94707412155742f9f8f00065f6f2
;
_diffrn_oxdiff_digest_hkl
;
01225711ddc4f5e35f1d9ccd0135025aeb3cd5
;
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.068) H6(0.062) H12(0.073) H4(0.065) H3A(0.063) H13(0.067)
 H10(0.064) H14A(0.087) H14B(0.087) H14C(0.087) H11(0.076) H7(0.06)
 Fixed X: O9(0.5) H3(0.843001) H6(0.034671) H12(1.166743) H4(-0.099069)
 H3A(0.14621) H13(0.985487) H10(0.667946) H14A(-0.297274) H14B(-0.420762) H14C(-
 0.35138) H11(1.085859) H7(0.28176)
 Fixed Y: O9(0.5) H3(1.090816) H6(0.433785) H12(0.862807) H4(-0.030336) H3A(-
 0.050136) H13(0.631501) H10(0.878854) H14A(0.0213) H14B(0.14042)
 H14C(0.069816) H11(1.094625) H7(0.558578)
 Fixed Z: O9(1) H3(0.815363) H6(0.422509) H12(0.933974) H4(0.338511)
 H3A(0.44557) H13(0.837997) H10(0.719719) H14A(0.218156) H14B(0.228832)
 H14C(0.321029) H11(0.91723) H7(0.552819)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.035
_oxdiff_exptl_absorpt_empirical_full_min 0.401
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
Mo2 Mo 0.32195(6) 0.40677(6) 0.83043(4) 0.0481(2) Uani 1 1 d . . . . .
Mo3 Mo 0.29328(6) 0.58948(6) 1.06077(4) 0.0482(2) Uani 1 1 d . . . . .
Mo4 Mo 0.55683(6) 0.73232(6) 0.97446(5) 0.0489(2) Uani 1 1 d . . . . .
Mo1 Mo 0.58488(6) 0.26310(6) 0.62482(5) 0.0501(2) Uani 1 1 d . . . . .
O9 O 0.500000 0.500000 1.000000 0.0478(14) Uani 1 2 d S T P . .
O8 O 0.2947(6) 0.2456(6) 0.8803(4) 0.0540(11) Uani 1 1 d . . . . .
O2 O 0.7376(6) 0.4587(6) 0.7118(4) 0.0514(11) Uani 1 1 d . . . . .
O12 O 0.1981(6) 0.5197(6) 0.9162(4) 0.0517(11) Uani 1 1 d . . . . .
O10 O 0.4110(6) 0.6277(6) 0.8494(4) 0.0498(10) Uani 1 1 d . . . . .
O13 O 0.3985(6) 0.7682(6) 1.0428(4) 0.0531(11) Uani 1 1 d . . . . .
O4 O 0.6730(6) 0.1473(6) 0.6928(5) 0.0550(11) Uani 1 1 d . . . . .
O14 O 0.2806(6) 0.3877(6) 1.0670(4) 0.0489(10) Uani 1 1 d . . . . .
O6 O 0.5184(6) 0.3596(6) 0.8073(4) 0.0488(10) Uani 1 1 d . . . . .
O5 O -0.1971(6) 0.2310(6) 0.3138(5) 0.0558(12) Uani 1 1 d . . . . .
O1 O 0.3694(6) 0.1618(6) 0.5704(5) 0.0567(12) Uani 1 1 d . . . . .
O11 O 0.6164(7) 0.9025(6) 0.9614(5) 0.0560(12) Uani 1 1 d . . . . .
O3 O 0.6453(7) 0.2297(7) 0.5176(5) 0.0622(13) Uani 1 1 d . . . . .
O15 O 0.1466(6) 0.6638(7) 1.1037(4) 0.0541(11) Uani 1 1 d . . . . .
O7 O 0.1869(6) 0.3518(7) 0.7102(4) 0.0576(12) Uani 1 1 d . . . . .
N3 N 0.8713(8) 1.0020(8) 0.8194(6) 0.0564(14) Uani 1 1 d . . . . .
H3 H 0.843001 1.090816 0.815363 0.068 Uiso 1 1 calc R . . . .
N2 N 0.5491(7) 0.6074(7) 0.6611(5) 0.0500(12) Uani 1 1 d . . . . .
N1 N 0.4592(7) 0.4623(7) 0.6093(5) 0.0490(12) Uani 1 1 d . . . . .
C9 C 0.8083(9) 0.7319(8) 0.7725(6) 0.0496(14) Uani 1 1 d . . . . .
C5 C -0.0578(8) 0.2042(8) 0.3720(6) 0.0503(14) Uani 1 1 d . . . . .
C2 C 0.2361(8) 0.1766(9) 0.5014(6) 0.0521(15) Uani 1 1 d . . . . .
C6 C 0.0569(8) 0.3361(9) 0.4284(6) 0.0516(14) Uani 1 1 d . . . . .
H6 H 0.034671 0.433785 0.422509 0.062 Uiso 1 1 calc R . . . .
C1 C 0.2049(8) 0.3233(8) 0.4936(6) 0.0482(14) Uani 1 1 d . . . . .
C12 C 1.0639(9) 0.8644(11) 0.8903(6) 0.0612(19) Uani 1 1 d . . . . .
H12 H 1.166743 0.862807 0.933974 0.073 Uiso 1 1 calc R . . . .
C8 C 0.6905(8) 0.5917(9) 0.7103(6) 0.0498(14) Uani 1 1 d . . . . .
C4 C -0.0230(9) 0.0594(9) 0.3781(6) 0.0539(15) Uani 1 1 d . . . . .
H4 H -0.099069 -0.030336 0.338511 0.065 Uiso 1 1 calc R . . . .
C3 C 0.1231(8) 0.0483(9) 0.4422(6) 0.0522(15) Uani 1 1 d . . . . .
H3A H 0.146210 -0.050136 0.445570 0.063 Uiso 1 1 calc R . . . .
C13 C 0.9554(9) 0.7275(10) 0.8335(6) 0.0557(16) Uani 1 1 d . . . . .
H13 H 0.985487 0.631501 0.837997 0.067 Uiso 1 1 calc R . . . .
C10 C 0.7686(9) 0.8739(9) 0.7645(7) 0.0530(15) Uani 1 1 d . . . . .
H10 H 0.667946 0.878854 0.719719 0.064 Uiso 1 1 calc R . . . .
C14 C -0.3269(9) 0.1057(9) 0.2667(7) 0.0580(17) Uani 1 1 d . . . . .
H14A H -0.297274 0.021300 0.218156 0.087 Uiso 1 1 calc GR . . . .
H14B H -0.420762 0.140420 0.228832 0.087 Uiso 1 1 calc GR . . . .
H14C H -0.351380 0.069816 0.321029 0.087 Uiso 1 1 calc GR . . . .
C11 C 1.0153(11) 1.0005(11) 0.8802(7) 0.0631(19) Uani 1 1 d . . . . .
H11 H 1.085859 1.094625 0.917230 0.076 Uiso 1 1 calc R . . . .
C7 C 0.3155(8) 0.4626(8) 0.5538(6) 0.0497(14) Uani 1 1 d . . . . .
H7 H 0.281760 0.558578 0.552819 0.060 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 0.0181 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_
_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
O8 Mo2 O9 78.31(17) . . ?
O8 Mo2 O12 88.8(2) . . ?
O8 Mo2 O10 152.2(2) . . ?
O8 Mo2 O6 94.1(2) . . ?
O12 Mo2 O9 75.00(15) . . ?
O12 Mo2 O10 80.0(2) . . ?
O10 Mo2 O9 74.29(15) . . ?
O6 Mo2 O9 78.27(15) . . ?
O6 Mo2 O12 151.9(2) . . ?
O6 Mo2 O10 84.7(2) . . ?
O7 Mo2 O9 175.6(2) . . ?
O7 Mo2 O8 104.2(3) . . ?
O7 Mo2 O12 101.3(3) . . ?
O7 Mo2 O10 102.9(3) . . ?
O7 Mo2 O6 105.0(3) . . ?
O12 Mo3 O9 77.35(16) . . ?
O12 Mo3 O13 87.4(2) . . ?
O12 Mo3 O14 91.5(2) . . ?
O12 Mo3 O6 153.6(2) . 2_667 ?
O13 Mo3 O9 75.83(17) . . ?
O13 Mo3 O6 83.4(2) . 2_667 ?
O14 Mo3 O9 77.31(16) . . ?
O14 Mo3 O13 152.7(2) . . ?
O14 Mo3 O6 85.6(2) . 2_667 ?
O6 Mo3 O9 76.41(14) 2_667 . ?
O15 Mo3 O9 176.7(2) . . ?
O15 Mo3 O12 102.4(3) . . ?
O15 Mo3 O13 100.9(3) . . ?
O15 Mo3 O14 106.0(3) . . ?
O15 Mo3 O6 103.7(2) . 2_667 ?
O8 Mo4 O9 75.39(15) 2_667 . ?
O10 Mo4 O9 79.36(16) . . ?
O10 Mo4 O8 154.6(2) . 2_667 ?
O10 Mo4 O13 92.9(2) . . ?
O10 Mo4 O14 89.9(2) . 2_667 ?
O13 Mo4 O9 77.10(16) . . ?
O13 Mo4 O8 84.5(2) . 2_667 ?
O13 Mo4 O14 151.8(2) . 2_667 ?
O14 Mo4 O9 75.85(14) 2_667 . ?
O14 Mo4 O8 81.2(2) 2_667 2_667 ?
O11 Mo4 O9 174.68(19) . . ?
O11 Mo4 O8 100.4(3) . 2_667 ?
O11 Mo4 O10 104.6(3) . . ?
O11 Mo4 O13 106.0(3) . . ?
O11 Mo4 O14 100.4(2) . 2_667 ?
O2 Mo1 N1 71.7(2) . . ?
O4 Mo1 O2 97.0(2) . . ?
O4 Mo1 O1 101.1(2) . . ?
O4 Mo1 N1 153.3(3) . . ?
O1 Mo1 O2 147.1(2) . . ?
O1 Mo1 N1 80.0(2) . . ?
O3 Mo1 O2 97.7(3) . . ?
O3 Mo1 O4 106.7(3) . . ?
O3 Mo1 O1 103.0(3) . . ?
O3 Mo1 N1 98.9(3) . . ?
Mo2 O9 Mo2 180.0 . 2_667 ?
Mo3 O9 Mo2 90.552(19) . 2_667 ?
Mo3 O9 Mo2 89.448(19) . . ?
Mo3 O9 Mo2 89.447(19) 2_667 2_667 ?
Mo3 O9 Mo2 90.553(19) 2_667 . ?
Mo3 O9 Mo3 180.0 2_667 . ?
Mo4 O9 Mo2 90.10(2) 2_667 . ?
Mo4 O9 Mo2 89.903(19) 2_667 2_667 ?
Mo4 O9 Mo2 90.10(2) . 2_667 ?
Mo4 O9 Mo2 89.903(19) . . ?
Mo4 O9 Mo3 90.24(2) . 2_667 ?
Mo4 O9 Mo3 90.24(2) 2_667 . ?
Mo4 O9 Mo3 89.76(2) 2_667 2_667 ?
Mo4 O9 Mo3 89.75(2) . . ?
Mo4 O9 Mo4 180.0 . 2_667 ?
Mo2 O8 Mo4 115.9(3) . 2_667 ?
C8 O2 Mo1 118.7(4) . . ?
Mo3 O12 Mo2 117.4(3) . . ?
Mo4 O10 Mo2 116.4(3) . . ?
Mo4 O13 Mo3 116.3(3) . . ?
Mo3 O14 Mo4 116.6(2) . 2_667 ?
Mo2 O6 Mo3 114.6(3) . 2_667 ?
C5 O5 C14 117.4(6) . . ?
C2 O1 Mo1 135.3(5) . . ?
C10 N3 H3 118.9 . . ?
C11 N3 H3 118.9 . . ?
C11 N3 C10 122.2(7) . . ?
C8 N2 N1 108.6(6) . . ?
N2 N1 Mo1 116.2(4) . . ?
C7 N1 Mo1 129.2(5) . . ?
C7 N1 N2 114.5(6) . . ?
C13 C9 C8 122.8(7) . . ?
C13 C9 C10 118.7(7) . . ?
C10 C9 C8 118.5(7) . . ?
O5 C5 C6 114.7(7) . . ?
O5 C5 C4 125.3(6) . . ?
C4 C5 C6 120.0(7) . . ?
O1 C2 C1 121.0(6) . . ?
O1 C2 C3 119.5(7) . . ?
C3 C2 C1 119.4(7) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C1 119.9(7) . . ?
C1 C6 H6 120.1 . . ?
C2 C1 C7 122.7(7) . . ?
C6 C1 C2 119.3(6) . . ?
C6 C1 C7 117.8(7) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.5(8) . . ?
O2 C8 C9 116.8(6) . . ?
N2 C8 O2 124.6(6) . . ?
N2 C8 C9 118.5(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C9 C13 C12 120.5(8) . . ?
C9 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N3 C10 C9 120.1(7) . . ?
N3 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C11 C12 121.0(8) . . ?
N3 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N1 C7 C1 122.6(7) . . ?
N1 C7 H7 118.7 . . ?
C1 C7 H7 118.7 . . ?
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
Mo2 O9 2.3444(5) . ?
Mo2 O8 1.834(6) . ?
Mo2 O12 1.973(5) . ?
Mo2 O10 2.042(5) . ?
Mo2 O6 1.908(5) . ?
Mo2 O7 1.693(5) . ?
Mo3 O9 2.3241(5) . ?
Mo3 O12 1.870(5) . ?
Mo3 O13 1.943(5) . ?
Mo3 O14 1.874(5) . ?
Mo3 O6 2.034(5) 2_667 ?
Mo3 O15 1.681(5) . ?
Mo4 O9 2.3042(5) . ?
Mo4 O8 2.046(6) 2_667 ?
Mo4 O10 1.820(5) . ?
Mo4 O13 1.901(6) . ?
Mo4 O14 1.981(5) 2_667 ?
Mo4 O11 1.689(5) . ?
Mo1 O2 2.018(5) . ?
Mo1 O4 1.708(6) . ?
Mo1 O1 1.909(5) . ?
Mo1 O3 1.689(6) . ?
Mo1 N1 2.230(6) . ?
O2 C8 1.318(9) . ?
O5 C5 1.358(9) . ?
O5 C14 1.433(9) . ?
O1 C2 1.346(9) . ?
N3 H3 0.8800 . ?
N3 C10 1.328(10) . ?
N3 C11 1.326(12) . ?
N2 N1 1.389(8) . ?
N2 C8 1.290(10) . ?
N1 C7 1.295(10) . ?
C9 C8 1.480(10) . ?
C9 C13 1.356(11) . ?
C9 C10 1.398(11) . ?
C5 C6 1.405(10) . ?
C5 C4 1.403(11) . ?
C2 C1 1.419(11) . ?
C2 C3 1.382(10) . ?
C6 H6 0.9500 . ?
C6 C1 1.410(10) . ?
C1 C7 1.441(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(11) . ?
C12 C11 1.379(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(11) . ?
C3 H3A 0.9500 . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
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 C8 N2 4.0(10) . . . . ?
Mo1 O2 C8 C9 -178.0(5) . . . . ?
Mo1 O1 C2 C1 -35.4(12) . . . . ?
Mo1 O1 C2 C3 148.9(6) . . . . ?
Mo1 N1 C7 C1 3.5(11) . . . . ?
O9 Mo2 O8 Mo4 -5.0(2) . . . 2_667 ?
O9 Mo3 O12 Mo2 7.9(2) . . . . ?
O9 Mo3 O14 Mo4 1.9(2) . . . 2_667 ?
O9 Mo4 O10 Mo2 -0.8(2) . . . . ?
O8 Mo4 O10 Mo2 6.1(7) 2_667 . . . ?
O12 Mo2 O8 Mo4 -79.9(3) . . . 2_667 ?
O12 Mo3 O14 Mo4 78.6(3) . . . 2_667 ?
O10 Mo2 O8 Mo4 -14.4(7) . . . 2_667 ?
O13 Mo3 O12 Mo2 83.9(3) . . . . ?
O13 Mo3 O14 Mo4 -8.7(7) . . . 2_667 ?
O13 Mo4 O10 Mo2 -77.1(3) . . . . ?
O14 Mo3 O12 Mo2 -68.8(3) . . . . ?
O14 Mo4 O10 Mo2 74.9(3) 2_667 . . . ?
O6 Mo2 O8 Mo4 72.1(3) . . . 2_667 ?
O6 Mo3 O12 Mo2 14.5(7) 2_667 . . . ?
O6 Mo3 O14 Mo4 -75.1(3) 2_667 . . 2_667 ?
O5 C5 C6 C1 178.5(6) . . . . ?
O5 C5 C4 C3 -178.8(7) . . . . ?
O1 C2 C1 C6 -173.5(7) . . . . ?
O1 C2 C1 C7 3.3(12) . . . . ?
O1 C2 C3 C4 173.2(7) . . . . ?
O11 Mo4 O10 Mo2 175.6(3) . . . . ?
O15 Mo3 O12 Mo2 -175.5(3) . . . . ?
O15 Mo3 O14 Mo4 -178.1(3) . . . 2_667 ?
O7 Mo2 O8 Mo4 178.7(3) . . . 2_667 ?
N2 N1 C7 C1 179.3(6) . . . . ?
N1 N2 C8 O2 -1.5(10) . . . . ?
N1 N2 C8 C9 -179.4(6) . . . . ?
C5 C6 C1 C2 0.0(11) . . . . ?
C5 C6 C1 C7 -176.9(7) . . . . ?
C5 C4 C3 C2 0.5(12) . . . . ?
C2 C1 C7 N1 9.1(12) . . . . ?
C6 C5 C4 C3 1.9(12) . . . . ?
C6 C1 C7 N1 -174.1(7) . . . . ?
C1 C2 C3 C4 -2.5(12) . . . . ?
C8 N2 N1 Mo1 -1.4(7) . . . . ?
C8 N2 N1 C7 -177.8(6) . . . . ?
C8 C9 C13 C12 179.2(7) . . . . ?
C8 C9 C10 N3 179.9(7) . . . . ?
C4 C5 C6 C1 -2.1(11) . . . . ?
C3 C2 C1 C6 2.3(11) . . . . ?
C3 C2 C1 C7 179.0(7) . . . . ?
C13 C9 C8 O2 -3.6(11) . . . . ?
C13 C9 C8 N2 174.5(7) . . . . ?
C13 C9 C10 N3 -2.9(12) . . . . ?
C13 C12 C11 N3 0.3(13) . . . . ?
C10 N3 C11 C12 -1.1(13) . . . . ?
C10 C9 C8 O2 173.5(7) . . . . ?
C10 C9 C8 N2 -8.4(11) . . . . ?
C10 C9 C13 C12 2.1(12) . . . . ?
C14 O5 C5 C6 -171.1(7) . . . . ?
C14 O5 C5 C4 9.5(11) . . . . ?
C11 N3 C10 C9 2.4(12) . . . . ?
C11 C12 C13 C9 -0.8(12) . . . . ?
