#------------------------------------------------------------------------------
#$Date: 2024-06-14 04:08:29 +0300 (Fri, 14 Jun 2024) $
#$Revision: 292382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248860.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_7248860
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), 2(C2 H3 N)'
_chemical_formula_sum            'C32 H30 Mo8 N8 O29'
_chemical_formula_weight         1758.16
_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             2022-04-29
_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                73.422(2)
_cell_angle_beta                 72.752(2)
_cell_angle_gamma                66.204(2)
_cell_formula_units_Z            1
_cell_length_a                   10.02310(10)
_cell_length_b                   10.7273(3)
_cell_length_c                   12.9277(3)
_cell_measurement_reflns_used    11444
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      77.3170
_cell_measurement_theta_min      3.6510
_cell_volume                     1192.60(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    103.00 132.00   0.50    0.33    --  107.75  77.00 -60.00   58
  2  ω    137.00 162.00   0.50    0.33    --  107.75  77.00 -60.00   50
  3  ω    106.00 174.00   0.50    0.33    --  107.75  45.00-150.00  136
  4  ω     98.00 176.00   0.50    0.33    --  107.75  45.00 -60.00  156
  5  ω    105.00 146.00   0.50    0.33    --  107.75  15.00-150.00   82
  6  ω    110.00 178.00   0.50    0.33    --  107.75  45.00  30.00  136
  7  ω    120.00 174.00   0.50    0.33    --  107.75  45.00  60.00  108
  8  ω     95.00 123.00   0.50    0.33    --  107.75  30.00 120.00   56
  9  ω    128.00 154.00   0.50    0.33    --  107.75  30.00 120.00   52
 10  ω    -24.00  26.00   0.50    0.08    --  -47.03  19.00-120.00  100
 11  ω     -8.00  27.00   0.50    0.08    --  -47.03  19.00 -90.00   70
 12  ω    -44.00 -14.00   0.50    0.33    --  -86.25  45.00   0.00   60
 13  ω    -17.00   8.00   0.50    0.08    --  -47.03  19.00  30.00   50
 14  ω    -25.00  28.00   0.50    0.08    --  -47.03  19.00 150.00  106
 15  ω    100.00 154.00   0.50    0.33    --  107.75 121.00 128.00  108
 16  ω    136.00 161.00   0.50    0.33    --  107.75 125.00  60.00   50
 17  ω     95.00 121.00   0.50    0.33    --  107.75 125.00  60.00   52
 18  ω     94.00 119.00   0.50    0.33    --  107.75 155.00 -73.00   50
 19  ω     95.00 174.00   0.50    0.33    --  107.75 125.00 -30.00  158
 20  ω    -21.00  25.00   0.50    0.08    --   47.03 -19.00   0.00   92
 21  ω     37.00  89.00   0.50    0.33    --  107.75 -77.00 150.00  104
 22  ω     61.00  86.00   0.50    0.33    --  107.75 -77.00  90.00   50
 23  ω     37.00  64.00   0.50    0.33    --  107.75 -61.00 120.00   54
 24  ω     55.00 105.00   0.50    0.33    --  107.75 -77.00  30.00  100
 25  ω     35.00  71.00   0.50    0.33    --  107.75 -61.00  30.00   72
 26  ω     40.00  67.00   0.50    0.33    --  107.75 -61.00   0.00   54
 27  ω     37.00  69.00   0.50    0.33    --  107.75 -61.00 -60.00   64
 28  ω     35.00  64.00   0.50    0.33    --  107.75 -61.00-120.00   58
 29  ω     39.00  64.00   0.50    0.33    --  107.75 -61.00-150.00   50
 30  ω     71.00  96.00   0.50    0.33    --  107.75 -77.00 -90.00   50
 31  ω     37.00  71.00   0.50    0.33    --  107.75 -61.00  60.00   68
 32  ω     44.00  69.00   0.50    0.33    --  107.75 -61.00  90.00   50
 33  ω     76.00 102.00   0.50    0.33    --  107.75 -95.00 -60.00   52
 34  ω     81.00 107.00   0.50    0.33    --  107.75-125.00-120.00   52
 35  ω     74.00 133.00   0.50    0.33    --  107.75-155.00-112.00  118
 36  ω     58.00 113.00   0.50    0.08    --   47.03-155.00-112.00  110
 37  ω     64.00 112.00   0.50    0.33    --  107.75-125.00 -90.00   96
 38  ω     40.00 111.00   0.50    0.33    --  107.75-125.00 -60.00  142
 39  ω     37.00 112.00   0.50    0.33    --  107.75-125.00  30.00  150
 40  ω     83.00 109.00   0.50    0.33    --  107.75-125.00  90.00   52
 41  ω     80.00 108.00   0.50    0.33    --  107.75-125.00 150.00   56
 42  ω     86.00 111.00   0.50    0.33    --  107.75-125.00 120.00   50
 43  ω     35.00  67.00   0.50    0.33    --  107.75-125.00 150.00   64
 44  ω     40.00  93.00   0.50    0.08    --   47.03-121.00  45.00  106
 45  ω     72.00 109.00   0.50    0.33    --  107.75-121.00  45.00   74
 46  ω     58.00  84.00   0.50    0.33    --  107.75 -95.00  60.00   52
 47  ω     38.00  69.00   0.50    0.33    --  107.75 -95.00 -60.00   62
 48  ω     38.00  68.00   0.50    0.33    --  107.75-125.00-180.00   60
 49  ω     79.00 109.00   0.50    0.33    --  107.75-125.00-180.00   60
 50  ω   -125.00 -88.00   0.50    0.33    --  -86.25 -30.00 -90.00   74
 51  ω   -123.00 -98.00   0.50    0.33    --  -86.25-155.00-112.00   50
 52  ω    -95.00 -53.00   0.50    0.08    --  -47.03-155.00-112.00   84
 53  ω   -114.00 -79.00   0.50    0.33    --  -86.25-121.00  45.00   70
 54  ω   -107.00 -82.00   0.50    0.08    --  -47.03-125.00  60.00   50
 55  ω    -40.00 -14.00   0.50    0.08    --  -47.03 121.00 128.00   52
 56  ω    -56.00 -29.00   0.50    0.33    --  -86.25 121.00 128.00   54
 57  ω    -81.00 -55.00   0.50    0.08    --  -47.03 155.00 -73.00   52
 58  ω    -92.00 -67.00   0.50    0.33    --  -86.25 155.00 -73.00   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      -0.0389136000
_diffrn_orient_matrix_UB_12      0.1523517000
_diffrn_orient_matrix_UB_13      0.0063754000
_diffrn_orient_matrix_UB_21      -0.0146922000
_diffrn_orient_matrix_UB_22      -0.0411725000
_diffrn_orient_matrix_UB_23      0.1260953000
_diffrn_orient_matrix_UB_31      0.1665804000
_diffrn_orient_matrix_UB_32      -0.0254426000
_diffrn_orient_matrix_UB_33      -0.0144812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17780
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.711
_diffrn_reflns_theta_min         3.646
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.600
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_description       irregular
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.00047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0360
_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)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4572
_reflns_number_total             4996
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03563a2.cif
_cod_data_source_block           3H-2CH3CN
_cod_database_code               7248860
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mo8 O25 C30 N8'
_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   0.611
_shelx_estimated_absorpt_t_min   0.158
_diffrn_oxdiff_digest_frames
;
0140d9eb0e04fff2879d2bbf85e9a92cb80439634f0
;
_diffrn_oxdiff_digest_hkl
;
013db9e7c0544c078e89abe526e7f38d8c5bc3
;
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.022) H7(0.021) H10(0.022) H4(0.027) H6(0.025) H3A(0.026)
 H14A(0.036) H14B(0.036) H14C(0.036) H13(0.024) H11(0.026) H12(0.027)
 H16A(0.092) H16B(0.092) H16C(0.092)
 Fixed X: O11(0) H3(0.506666) H7(0.743632) H10(0.543561) H4(0.821504)
 H6(0.836937) H3A(0.702669) H14A(0.853293) H14B(0.993632) H14C(1.010493)
 H13(0.65012) H11(0.537928) H12(0.612386) H16A(0.134989) H16B(0.182689)
 H16C(0.087366)
 Fixed Y: O11(0.5) H3(0.252803) H7(-0.028288) H10(0.328639) H4(0.210967) H6(-
 0.085421) H3A(0.383256) H14A(0.023577) H14B(-0.118002) H14C(0.021655) H13(-
 0.066861) H11(0.032199) H12(-0.134297) H16A(0.462677) H16B(0.407933)
 H16C(0.33984)
 Fixed Z: O11(0.5) H3(0.776525) H7(0.229842) H10(0.594342) H4(-0.225097)
 H6(0.052113) H3A(-0.117414) H14A(-0.299413) H14B(-0.297794) H14C(-0.291541)
 H13(0.56187) H11(0.862593) H12(0.753399) H16A(1.013769) H16B(1.130884)
 H16C(1.100024)
;
_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 1.876
_oxdiff_exptl_absorpt_empirical_full_min 0.519
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 0.22651(3) 0.42845(3) 0.37736(2) 0.01558(11) Uani 1 1 d . . . . .
Mo3 Mo -0.11562(3) 0.62899(3) 0.35296(3) 0.01677(11) Uani 1 1 d . . . . .
Mo1 Mo 0.65053(3) 0.37500(3) 0.22849(3) 0.01632(11) Uani 1 1 d . . . . .
Mo4 Mo -0.04949(3) 0.31093(3) 0.49058(3) 0.01650(11) Uani 1 1 d . . . . .
O2 O 0.6099(3) 0.3148(3) 0.3943(2) 0.0179(5) Uani 1 1 d . . . . .
O11 O 0.000000 0.500000 0.500000 0.0137(7) Uani 1 2 d S T P . .
O8 O 0.2256(3) 0.5920(3) 0.3994(2) 0.0182(5) Uani 1 1 d . . . . .
O10 O 0.1283(3) 0.2943(3) 0.3877(2) 0.0192(5) Uani 1 1 d . . . . .
O15 O 0.0519(3) 0.2425(3) 0.6096(2) 0.0192(6) Uani 1 1 d . . . . .
O13 O -0.1543(3) 0.4625(3) 0.3849(2) 0.0186(6) Uani 1 1 d . . . . .
O9 O 0.0789(3) 0.5474(3) 0.2817(2) 0.0187(5) Uani 1 1 d . . . . .
O7 O 0.2760(3) 0.3273(3) 0.5109(2) 0.0206(6) Uani 1 1 d . . . . .
O1 O 0.6336(3) 0.3553(3) 0.0910(2) 0.0207(6) Uani 1 1 d . . . . .
O12 O -0.2085(3) 0.7291(3) 0.2511(3) 0.0232(6) Uani 1 1 d . . . . .
O14 O -0.0955(3) 0.1766(3) 0.4892(3) 0.0223(6) Uani 1 1 d . . . . .
O4 O 0.5504(3) 0.5478(3) 0.2284(3) 0.0248(6) Uani 1 1 d . . . . .
O5 O 0.9031(4) -0.0624(3) -0.1515(3) 0.0309(7) Uani 1 1 d . . . . .
N2 N 0.6590(4) 0.0898(3) 0.3790(3) 0.0182(6) Uani 1 1 d . . . . .
O6 O 0.3851(3) 0.3729(3) 0.2813(2) 0.0213(6) Uani 1 1 d . . . . .
N3 N 0.5352(3) 0.1909(4) 0.7348(3) 0.0181(6) Uani 1 1 d . . . . .
H3 H 0.506666 0.252803 0.776525 0.022 Uiso 1 1 calc R . . . .
N1 N 0.6793(3) 0.1511(3) 0.2680(3) 0.0163(6) Uani 1 1 d . . . . .
O3 O 0.8318(3) 0.3552(4) 0.2012(3) 0.0295(7) Uani 1 1 d . . . . .
C7 C 0.7249(4) 0.0677(4) 0.2003(3) 0.0176(7) Uani 1 1 d . . . . .
H7 H 0.743632 -0.028288 0.229842 0.021 Uiso 1 1 calc R . . . .
C1 C 0.7490(4) 0.1117(4) 0.0826(3) 0.0189(8) Uani 1 1 d . . . . .
C10 C 0.5572(4) 0.2338(4) 0.6254(3) 0.0185(7) Uani 1 1 d . . . . .
H10 H 0.543561 0.328639 0.594342 0.022 Uiso 1 1 calc R . . . .
C9 C 0.5999(4) 0.1394(4) 0.5581(3) 0.0152(7) Uani 1 1 d . . . . .
C8 C 0.6255(4) 0.1834(4) 0.4364(3) 0.0173(7) Uani 1 1 d . . . . .
C4 C 0.8011(5) 0.1855(5) -0.1469(3) 0.0224(8) Uani 1 1 d . . . . .
H4 H 0.821504 0.210967 -0.225097 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8125(4) 0.0096(4) 0.0176(4) 0.0206(8) Uani 1 1 d . . . . .
H6 H 0.836937 -0.085421 0.052113 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7318(4) 0.2883(4) -0.0825(3) 0.0218(8) Uani 1 1 d . . . . .
H3A H 0.702669 0.383256 -0.117414 0.026 Uiso 1 1 calc R . . . .
C14 C 0.9433(5) -0.0313(5) -0.2694(3) 0.0243(8) Uani 1 1 d . . . . .
H14A H 0.853293 0.023577 -0.299413 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.993632 -0.118002 -0.297794 0.036 Uiso 1 1 calc GR . . . .
H14C H 1.010493 0.021655 -0.291541 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.6206(4) -0.0001(4) 0.6068(4) 0.0199(8) Uani 1 1 d . . . . .
H13 H 0.650120 -0.066861 0.561870 0.024 Uiso 1 1 calc R . . . .
C5 C 0.8403(4) 0.0455(4) -0.0968(4) 0.0214(8) Uani 1 1 d . . . . .
C2 C 0.7052(4) 0.2536(4) 0.0314(3) 0.0186(7) Uani 1 1 d . . . . .
N4 N 0.4101(6) 0.2013(6) 0.9898(4) 0.0458(11) Uani 1 1 d . . . . .
C11 C 0.5543(4) 0.0581(4) 0.7845(4) 0.0214(8) Uani 1 1 d . . . . .
H11 H 0.537928 0.032199 0.862593 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5980(4) -0.0399(4) 0.7200(4) 0.0226(8) Uani 1 1 d . . . . .
H12 H 0.612386 -0.134297 0.753399 0.027 Uiso 1 1 calc R . . . .
C15 C 0.3003(6) 0.2812(6) 1.0247(4) 0.0332(10) Uani 1 1 d . . . . .
C16 C 0.1658(7) 0.3807(8) 1.0710(7) 0.0612(18) Uani 1 1 d . . . . .
H16A H 0.134989 0.462677 1.013769 0.092 Uiso 1 1 calc GR . . . .
H16B H 0.182689 0.407933 1.130884 0.092 Uiso 1 1 calc GR . . . .
H16C H 0.087366 0.339840 1.100024 0.092 Uiso 1 1 calc GR . . . .
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
-3 -6 -6 0.0355
3 6 6 0.0355
6 0 0 0.0857
-6 0 0 0.0507
0 0 8 0.0153
0 0 -8 0.0153
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 O11 78.36(8) . . ?
O8 Mo2 O10 152.89(11) . . ?
O8 Mo2 O9 86.71(12) . . ?
O10 Mo2 O11 75.31(8) . . ?
O9 Mo2 O11 75.12(8) . . ?
O9 Mo2 O10 80.46(12) . . ?
O7 Mo2 O11 78.13(9) . . ?
O7 Mo2 O8 94.16(13) . . ?
O7 Mo2 O10 86.70(13) . . ?
O7 Mo2 O9 152.49(12) . . ?
O6 Mo2 O11 175.24(10) . . ?
O6 Mo2 O8 105.02(14) . . ?
O6 Mo2 O10 100.91(13) . . ?
O6 Mo2 O9 101.55(13) . . ?
O6 Mo2 O7 104.73(13) . . ?
O15 Mo3 O11 75.64(8) 2_566 . ?
O15 Mo3 O7 81.89(12) 2_566 2_566 ?
O13 Mo3 O11 77.03(8) . . ?
O13 Mo3 O15 151.83(12) . 2_566 ?
O13 Mo3 O7 84.62(13) . 2_566 ?
O9 Mo3 O11 78.00(9) . . ?
O9 Mo3 O15 88.81(12) . 2_566 ?
O9 Mo3 O13 92.14(13) . . ?
O9 Mo3 O7 152.92(12) . 2_566 ?
O7 Mo3 O11 75.07(8) 2_566 . ?
O12 Mo3 O11 176.45(11) . . ?
O12 Mo3 O15 103.02(14) . 2_566 ?
O12 Mo3 O13 103.86(14) . . ?
O12 Mo3 O9 105.33(14) . . ?
O12 Mo3 O7 101.54(13) . 2_566 ?
O2 Mo1 N1 71.75(12) . . ?
O1 Mo1 O2 146.45(12) . . ?
O1 Mo1 N1 80.48(12) . . ?
O4 Mo1 O2 95.62(13) . . ?
O4 Mo1 O1 101.81(14) . . ?
O4 Mo1 N1 154.28(13) . . ?
O3 Mo1 O2 101.30(14) . . ?
O3 Mo1 O1 100.57(15) . . ?
O3 Mo1 O4 107.25(16) . . ?
O3 Mo1 N1 97.33(14) . . ?
O8 Mo4 O11 75.43(8) 2_566 . ?
O10 Mo4 O11 78.25(9) . . ?
O10 Mo4 O8 153.59(12) . 2_566 ?
O10 Mo4 O15 91.50(13) . . ?
O10 Mo4 O13 89.30(12) . . ?
O15 Mo4 O11 76.70(9) . . ?
O15 Mo4 O8 84.60(12) . 2_566 ?
O15 Mo4 O13 151.80(12) . . ?
O13 Mo4 O11 75.88(8) . . ?
O13 Mo4 O8 82.29(12) . 2_566 ?
O14 Mo4 O11 176.50(10) . . ?
O14 Mo4 O8 101.07(13) . 2_566 ?
O14 Mo4 O10 105.24(13) . . ?
O14 Mo4 O15 103.26(14) . . ?
O14 Mo4 O13 103.70(13) . . ?
C8 O2 Mo1 118.6(3) . . ?
Mo2 O11 Mo2 180.0 . 2_566 ?
Mo3 O11 Mo2 89.972(10) 2_566 2_566 ?
Mo3 O11 Mo2 90.027(10) 2_566 . ?
Mo3 O11 Mo2 89.973(10) . . ?
Mo3 O11 Mo2 90.028(10) . 2_566 ?
Mo3 O11 Mo3 180.0 . 2_566 ?
Mo4 O11 Mo2 90.157(11) 2_566 . ?
Mo4 O11 Mo2 89.843(11) . . ?
Mo4 O11 Mo2 89.843(11) 2_566 2_566 ?
Mo4 O11 Mo2 90.157(11) . 2_566 ?
Mo4 O11 Mo3 89.524(11) 2_566 2_566 ?
Mo4 O11 Mo3 89.526(11) . . ?
Mo4 O11 Mo3 90.475(11) . 2_566 ?
Mo4 O11 Mo3 90.475(11) 2_566 . ?
Mo4 O11 Mo4 180.0 2_566 . ?
Mo2 O8 Mo4 115.93(13) . 2_566 ?
Mo4 O10 Mo2 116.19(14) . . ?
Mo4 O15 Mo3 117.19(14) . 2_566 ?
Mo3 O13 Mo4 116.49(14) . . ?
Mo3 O9 Mo2 116.84(14) . . ?
Mo2 O7 Mo3 116.26(13) . 2_566 ?
C2 O1 Mo1 132.8(2) . . ?
C5 O5 C14 117.8(3) . . ?
C8 N2 N1 108.3(3) . . ?
C10 N3 H3 118.2 . . ?
C10 N3 C11 123.5(4) . . ?
C11 N3 H3 118.2 . . ?
N2 N1 Mo1 116.6(2) . . ?
C7 N1 Mo1 127.8(3) . . ?
C7 N1 N2 115.3(3) . . ?
N1 C7 H7 118.2 . . ?
N1 C7 C1 123.5(4) . . ?
C1 C7 H7 118.2 . . ?
C6 C1 C7 118.1(4) . . ?
C6 C1 C2 119.6(4) . . ?
C2 C1 C7 122.3(4) . . ?
N3 C10 H10 120.3 . . ?
N3 C10 C9 119.5(4) . . ?
C9 C10 H10 120.3 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 C13 118.7(4) . . ?
C13 C9 C8 120.3(4) . . ?
O2 C8 C9 118.1(3) . . ?
N2 C8 O2 124.6(4) . . ?
N2 C8 C9 117.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3A 119.6 . . ?
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 . . ?
C9 C13 H13 120.1 . . ?
C12 C13 C9 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
O5 C5 C4 125.0(4) . . ?
O5 C5 C6 115.7(4) . . ?
C6 C5 C4 119.3(4) . . ?
O1 C2 C1 121.6(4) . . ?
O1 C2 C3 119.3(4) . . ?
C3 C2 C1 119.1(4) . . ?
N3 C11 H11 120.6 . . ?
N3 C11 C12 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N4 C15 C16 178.1(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Mo2 O11 2.3261(3) . ?
Mo2 O8 1.852(3) . ?
Mo2 O10 2.003(3) . ?
Mo2 O9 2.002(3) . ?
Mo2 O7 1.846(3) . ?
Mo2 O6 1.707(3) . ?
Mo3 O11 2.3200(3) . ?
Mo3 O15 1.954(3) 2_566 ?
Mo3 O13 1.885(3) . ?
Mo3 O9 1.853(3) . ?
Mo3 O7 2.022(3) 2_566 ?
Mo3 O12 1.693(3) . ?
Mo1 O2 2.020(3) . ?
Mo1 O1 1.912(3) . ?
Mo1 O4 1.715(3) . ?
Mo1 N1 2.223(3) . ?
Mo1 O3 1.680(3) . ?
Mo4 O11 2.3158(3) . ?
Mo4 O8 2.024(3) 2_566 ?
Mo4 O10 1.857(3) . ?
Mo4 O15 1.902(3) . ?
Mo4 O13 1.954(3) . ?
Mo4 O14 1.687(3) . ?
O2 C8 1.320(5) . ?
O1 C2 1.348(5) . ?
O5 C14 1.432(5) . ?
O5 C5 1.361(5) . ?
N2 N1 1.389(5) . ?
N2 C8 1.294(5) . ?
N3 H3 0.8800 . ?
N3 C10 1.336(5) . ?
N3 C11 1.345(6) . ?
N1 C7 1.286(5) . ?
C7 H7 0.9500 . ?
C7 C1 1.436(6) . ?
C1 C6 1.398(6) . ?
C1 C2 1.416(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(6) . ?
C9 C8 1.483(5) . ?
C9 C13 1.402(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.399(6) . ?
C4 C5 1.395(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(6) . ?
C3 H3A 0.9500 . ?
C3 C2 1.382(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.378(6) . ?
N4 C15 1.147(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 H12 0.9500 . ?
C15 C16 1.428(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 C8 N2 -3.3(5) . . . . ?
Mo1 O2 C8 C9 178.2(2) . . . . ?
Mo1 O1 C2 C1 36.6(5) . . . . ?
Mo1 O1 C2 C3 -145.8(3) . . . . ?
Mo1 N1 C7 C1 -7.9(5) . . . . ?
O11 Mo2 O8 Mo4 3.04(11) . . . 2_566 ?
O11 Mo2 O7 Mo3 -6.30(12) . . . 2_566 ?
O11 Mo3 O13 Mo4 -9.15(12) . . . . ?
O11 Mo3 O9 Mo2 -2.19(12) . . . . ?
O11 Mo4 O10 Mo2 5.69(12) . . . . ?
O8 Mo2 O7 Mo3 70.87(17) . . . 2_566 ?
O8 Mo4 O10 Mo2 10.4(4) 2_566 . . . ?
O10 Mo2 O8 Mo4 17.0(4) . . . 2_566 ?
O10 Mo2 O7 Mo3 -81.97(16) . . . 2_566 ?
O15 Mo3 O13 Mo4 -23.5(3) 2_566 . . . ?
O15 Mo3 O9 Mo2 73.37(16) 2_566 . . . ?
O15 Mo4 O10 Mo2 -70.39(16) . . . . ?
O13 Mo3 O9 Mo2 -78.46(17) . . . . ?
O13 Mo4 O10 Mo2 81.41(16) . . . . ?
O9 Mo2 O8 Mo4 78.52(15) . . . 2_566 ?
O9 Mo2 O7 Mo3 -20.0(4) . . . 2_566 ?
O9 Mo3 O13 Mo4 68.02(17) . . . . ?
O7 Mo2 O8 Mo4 -73.93(16) . . . 2_566 ?
O7 Mo3 O13 Mo4 -85.03(16) 2_566 . . . ?
O7 Mo3 O9 Mo2 3.9(4) 2_566 . . . ?
O12 Mo3 O13 Mo4 174.38(15) . . . . ?
O12 Mo3 O9 Mo2 176.55(16) . . . . ?
O14 Mo4 O10 Mo2 -174.57(15) . . . . ?
N2 N1 C7 C1 178.5(3) . . . . ?
O6 Mo2 O8 Mo4 179.60(15) . . . 2_566 ?
O6 Mo2 O7 Mo3 177.60(16) . . . 2_566 ?
N3 C10 C9 C8 -179.9(3) . . . . ?
N3 C10 C9 C13 -0.7(5) . . . . ?
N3 C11 C12 C13 -0.2(6) . . . . ?
N1 N2 C8 O2 1.8(5) . . . . ?
N1 N2 C8 C9 -179.6(3) . . . . ?
N1 C7 C1 C6 173.9(4) . . . . ?
N1 C7 C1 C2 -8.8(6) . . . . ?
C7 C1 C6 C5 -179.2(4) . . . . ?
C7 C1 C2 O1 -2.3(6) . . . . ?
C7 C1 C2 C3 -179.9(4) . . . . ?
C1 C6 C5 O5 179.6(4) . . . . ?
C1 C6 C5 C4 -1.4(6) . . . . ?
C10 N3 C11 C12 -0.4(6) . . . . ?
C10 C9 C8 O2 1.7(5) . . . . ?
C10 C9 C8 N2 -177.0(3) . . . . ?
C10 C9 C13 C12 0.0(5) . . . . ?
C9 C13 C12 C11 0.4(6) . . . . ?
C8 N2 N1 Mo1 0.3(4) . . . . ?
C8 N2 N1 C7 174.7(3) . . . . ?
C8 C9 C13 C12 179.3(3) . . . . ?
C4 C3 C2 O1 -177.7(4) . . . . ?
C4 C3 C2 C1 -0.1(6) . . . . ?
C6 C1 C2 O1 175.0(4) . . . . ?
C6 C1 C2 C3 -2.6(6) . . . . ?
C3 C4 C5 O5 177.6(4) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C14 O5 C5 C4 5.3(6) . . . . ?
C14 O5 C5 C6 -175.8(4) . . . . ?
C13 C9 C8 O2 -177.6(3) . . . . ?
C13 C9 C8 N2 3.7(5) . . . . ?
C5 C4 C3 C2 2.0(6) . . . . ?
C2 C1 C6 C5 3.4(6) . . . . ?
C11 N3 C10 C9 0.9(6) . . . . ?
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
-3.1102 -6.0861 -5.9887 -0.8444 -0.4589 -0.2765
3.1102 6.0861 5.9887 0.8444 0.4589 0.2765
5.8556 0.1910 -0.1693 -0.1998 -0.1152 0.9730
-5.8462 -0.1708 0.1892 0.2027 0.1168 -0.9723
-0.0388 -0.1833 7.8114 0.0234 0.9931 -0.1149
0.0388 0.1833 -7.8114 -0.0234 -0.9931 0.1149
