#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:51:35 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243294.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_7243294
loop_
_publ_author_name
'Bebić, Nikol'
'Topić, Edi'
'Mandarić, Mirna'
'Hrenar, Tomica'
'Vrdoljak, Višnja'
_publ_section_title
;
 Extending the structural landscape of Mo(vi) hydrazonato
 inorganic--organic POM-hybrids: an experimental and computational study
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6349
_journal_page_last               6358
_journal_paper_doi               10.1039/D1CE00861G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Mo6 O19, 2(C15 H13 Mo N4 O5), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H32 Mo8 N10 O29'
_chemical_formula_weight         1812.21
_chemical_name_systematic
'[N'-(2-oxo-4-hydroxybenzylidene)isonicotinoylhydrazonato](acetonitrile)dioxomolybdenum(vi) hexamolybdate acetonitrile solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.920(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0479(4)
_cell_length_b                   8.6686(2)
_cell_length_c                   29.2039(5)
_cell_measurement_reflns_used    21240
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      78.9310
_cell_measurement_theta_min      3.0440
_cell_volume                     5300.00(18)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  53.00   0.50    0.05    --   47.77  77.00  90.00   54
  2  ω     96.00 174.00   0.50    0.10    --  113.25  77.00 150.00  156
  3  ω     92.00 149.00   0.50    0.10    --  113.25  77.00  30.00  114
  4  ω     95.00 120.00   0.50    0.10    --  113.25  77.00 -60.00   50
  5  ω    123.00 172.00   0.50    0.10    --  113.25  77.00-150.00   98
  6  ω     91.00 118.00   0.50    0.10    --  113.25  77.00-150.00   54
  7  ω     92.00 162.00   0.50    0.10    --  113.25  77.00 -90.00  140
  8  ω    136.00 178.00   0.50    0.10    --  113.25  77.00 -60.00   84
  9  ω    120.00 175.00   0.50    0.10    --  113.25  77.00-180.00  110
 10  ω    136.00 178.00   0.50    0.10    --  113.25  77.00   0.00   84
 11  ω     91.00 131.00   0.50    0.10    --  113.25  77.00   0.00   80
 12  ω     99.00 176.00   0.50    0.10    --  113.25  77.00 120.00  154
 13  ω     92.00 175.00   0.50    0.10    --  113.25  77.00  90.00  166
 14  ω     96.00 142.00   0.50    0.10    --  113.25  77.00  60.00   92
 15  ω     91.00 125.00   0.50    0.10    --  113.25  77.00 -30.00   68
 16  ω    129.00 170.00   0.50    0.10    --  113.25  77.00 -30.00   82
 17  ω     99.00 151.00   0.50    0.10    --  113.25  61.00 120.00  104
 18  ω     96.00 170.00   0.50    0.10    --  113.25  77.00-120.00  148
 19  ω     98.00 162.00   0.50    0.10    --  113.25  61.00-150.00  128
 20  ω     91.00 117.00   0.50    0.10    --  113.25  77.00-180.00   52
 21  ω    103.00 129.00   0.50    0.10    --  113.25  61.00-180.00   52
 22  ω     99.00 159.00   0.50    0.10    --  113.25  61.00 -90.00  120
 23  ω     99.00 154.00   0.50    0.10    --  113.25  61.00-120.00  110
 24  ω     98.00 152.00   0.50    0.10    --  113.25  61.00   0.00  108
 25  ω     98.00 170.00   0.50    0.10    --  113.25  61.00  30.00  144
 26  ω    152.00 178.00   0.50    0.10    --  113.25  61.00  60.00   52
 27  ω     97.00 140.00   0.50    0.10    --  113.25  61.00  90.00   86
 28  ω     98.00 135.00   0.50    0.10    --  113.25  61.00  60.00   74
 29  ω     97.00 158.00   0.50    0.10    --  113.25  61.00 -30.00  122
 30  ω    140.00 178.00   0.50    0.10    --  113.25  15.00-180.00   76
 31  ω    -83.00 -14.00   0.50    0.05    --  -47.77 125.00-120.00  138
 32  ω    -74.00 -49.00   0.50    0.10    --  -91.75  93.00 -75.00   50
 33  ω    -76.00 -28.00   0.50    0.05    --  -47.77  93.00 -75.00   96
 34  ω     42.00 111.00   0.50    0.10    --  113.25-125.00 150.00  138
 35  ω     51.00  91.00   0.50    0.10    --  113.25-145.00  45.02   80
 36  ω     47.00  88.00   0.50    0.05    --   47.77-125.00 -90.00   82
 37  ω     69.00 111.00   0.50    0.10    --  113.25-125.00 -90.00   84
 38  ω     52.00 111.00   0.50    0.10    --  113.25-125.00-120.00  118
 39  ω     59.00 111.00   0.50    0.10    --  113.25-125.00-180.00  104
 40  ω     43.00  69.00   0.50    0.10    --  113.25-112.00-115.17   52
 41  ω     74.00 108.00   0.50    0.10    --  113.25-112.00-115.17   68
 42  ω     82.00 107.00   0.50    0.10    --  113.25-107.00 -39.75   50
 43  ω     75.00 106.00   0.50    0.10    --  113.25-106.00  27.75   62
 44  ω     43.00  72.00   0.50    0.10    --  113.25-106.00  27.75   58
 45  ω     65.00 108.00   0.50    0.10    --  113.25-112.00  80.53   86
 46  ω     44.00 106.00   0.50    0.10    --  113.25-110.00 103.09  124
 47  ω     61.00  88.00   0.50    0.10    --  113.25 -93.00 172.00   54
 48  ω      7.00  77.00   0.50    0.05    --   47.77 -93.00 172.00  140
 49  ω     55.00 103.00   0.50    0.10    --  113.25 -95.00 -30.00   96
 50  ω     42.00 103.00   0.50    0.10    --  113.25 -95.00 -90.00  122
 51  ω     44.00  71.00   0.50    0.10    --  113.25 -61.00-120.00   54
 52  ω     56.00  99.00   0.50    0.10    --  113.25 -77.00   0.00   86
 53  ω     43.00  76.00   0.50    0.10    --  113.25 -77.00  30.00   66
 54  ω     45.00  70.00   0.50    0.10    --  113.25 -61.00  60.00   50
 55  ω     42.00  90.00   0.50    0.10    --  113.25 -77.00 120.00   96
 56  ω    113.00 173.00   0.50    0.10    --  113.25  93.00 -75.00  120
 57  ω    153.00 178.00   0.50    0.10    --  113.25 125.00  30.00   50
 58  ω    113.00 178.00   0.50    0.10    --  113.25 125.00  60.00  130
 59  ω    106.00 134.00   0.50    0.10    --  113.25 125.00  30.00   56
 60  ω   -120.00 -36.00   0.50    0.05    --  -47.77 -19.00 -90.00  168
 61  ω   -119.00 -94.00   0.50    0.05    --  -47.77 -77.00-120.00   50
 62  ω   -116.00 -90.00   0.50    0.05    --  -47.77 -77.00   0.00   52
 63  ω    -92.00 -60.00   0.50    0.05    --  -47.77 -77.00 120.00   64
 64  ω    -64.00 -25.00   0.50    0.05    --  -47.77 -77.00 150.00   78
 65  ω    -57.00 -26.00   0.50    0.05    --  -47.77 -77.00 120.00   62
 66  ω    -83.00 -28.00   0.50    0.05    --  -47.77 -77.00  60.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49371
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.359
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    15.881
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.173
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_description       plate
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.000026(6)
_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   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0607P)²+48.4649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5378
_reflns_number_total             5738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00861g3.cif
_cod_data_source_block           exp_1373_auto
_cod_depositor_comments
'Adding full bibliography for 7243285--7243294.cif.'
_cod_original_cell_volume        5300.01(18)
_cod_database_code               7243294
_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   0.386
_shelx_estimated_absorpt_t_min   0.138
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3
 0.86 with sigma of 0.02
 O5-H5
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3A), C11(H11), C5(H5A), C7(H7), C13(H13), C12(H12), C6(H6)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Mo4 Mo 0.51600(2) 0.13675(5) 0.69615(2) 0.02866(12) Uani 1 1 d . . . . .
Mo3 Mo 0.39158(2) 0.32352(4) 0.72580(2) 0.02772(12) Uani 1 1 d . . . . .
Mo1 Mo 0.59867(2) 0.25696(5) 0.48009(2) 0.03226(13) Uani 1 1 d . . . . .
Mo2 Mo 0.51441(2) 0.51549(5) 0.69585(2) 0.03165(13) Uani 1 1 d . . . . .
O16 O 0.60006(17) 0.1718(4) 0.72288(13) 0.0317(8) Uani 1 1 d . . . . .
O15 O 0.59952(17) 0.4763(4) 0.72309(13) 0.0316(7) Uani 1 1 d . . . . .
O7 O 0.42251(17) 0.4792(4) 0.68844(14) 0.0337(8) Uani 1 1 d . . . . .
O8 O 0.42223(18) 0.1701(4) 0.68851(14) 0.0334(8) Uani 1 1 d . . . . .
O10 O 0.500000 0.6323(5) 0.750000 0.0328(11) Uani 1 2 d S T P . .
O2 O 0.61024(18) 0.2444(4) 0.41274(13) 0.0338(8) Uani 1 1 d . . . . .
O1 O 0.61293(18) 0.3594(5) 0.53936(13) 0.0385(9) Uani 1 1 d . . . . .
O9 O 0.500000 0.3244(5) 0.750000 0.0245(9) Uani 1 2 d S T P . .
O5 O 0.70922(18) 0.5244(5) 0.68515(13) 0.0346(8) Uani 1 1 d D . . . .
O12 O 0.52033(18) 0.3252(4) 0.66151(14) 0.0340(8) Uani 1 1 d . . . . .
O14 O 0.500000 0.0191(6) 0.750000 0.0319(11) Uani 1 2 d S T P . .
O6 O 0.31178(18) 0.3234(4) 0.71181(14) 0.0354(8) Uani 1 1 d . . . . .
O13 O 0.52290(19) 0.0013(5) 0.65590(15) 0.0397(9) Uani 1 1 d . . . . .
O11 O 0.5250(2) 0.6502(5) 0.65616(17) 0.0448(10) Uani 1 1 d . . . . .
N3 N 0.6913(2) 0.2311(5) 0.25996(16) 0.0320(9) Uani 1 1 d D . . . .
O4 O 0.5187(2) 0.2229(6) 0.47493(15) 0.0466(10) Uani 1 1 d . . . . .
O3 O 0.6328(2) 0.0841(5) 0.49475(15) 0.0457(10) Uani 1 1 d . . . . .
N1 N 0.6878(2) 0.3862(5) 0.46835(15) 0.0312(9) Uani 1 1 d . . . . .
N2 N 0.7045(2) 0.3834(5) 0.42339(15) 0.0340(9) Uani 1 1 d . . . . .
N5 N 0.6658(2) 0.1277(6) 0.16781(17) 0.0386(10) Uani 1 1 d . . . . .
C10 C 0.6293(3) 0.1897(6) 0.32086(19) 0.0319(10) Uani 1 1 d . . . . .
H10 H 0.593059 0.144837 0.332480 0.038 Uiso 1 1 calc R . . . .
N4 N 0.5651(3) 0.5173(7) 0.45573(19) 0.0457(12) Uani 1 1 d . . . . .
C8 C 0.6617(2) 0.3042(6) 0.39783(19) 0.0304(10) Uani 1 1 d . . . . .
C9 C 0.6721(3) 0.2788(6) 0.34934(18) 0.0304(10) Uani 1 1 d . . . . .
C3 C 0.6595(2) 0.4387(6) 0.61178(18) 0.0326(10) Uani 1 1 d . . . . .
H3A H 0.623982 0.397523 0.625277 0.039 Uiso 1 1 calc R . . . .
C4 C 0.7087(2) 0.5115(6) 0.63931(18) 0.0299(10) Uani 1 1 d . . . . .
C2 C 0.6625(2) 0.4263(6) 0.56468(18) 0.0326(10) Uani 1 1 d . . . . .
C11 C 0.6403(3) 0.1678(6) 0.2760(2) 0.0344(11) Uani 1 1 d . . . . .
H11 H 0.611558 0.107314 0.256183 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7612(3) 0.5751(6) 0.61972(19) 0.0338(11) Uani 1 1 d . . . . .
H5A H 0.794070 0.627243 0.638409 0.041 Uiso 1 1 calc R . . . .
C7 C 0.7241(3) 0.4691(7) 0.49678(18) 0.0342(11) Uani 1 1 d . . . . .
H7 H 0.758693 0.522206 0.485437 0.041 Uiso 1 1 calc R . . . .
C13 C 0.7246(3) 0.3454(6) 0.33123(19) 0.0321(10) Uani 1 1 d . . . . .
H13 H 0.753737 0.408133 0.349942 0.038 Uiso 1 1 calc R . . . .
C1 C 0.7153(3) 0.4860(6) 0.54433(19) 0.0333(11) Uani 1 1 d . . . . .
C12 C 0.7332(3) 0.3187(6) 0.28604(19) 0.0332(11) Uani 1 1 d . . . . .
H12 H 0.768903 0.362069 0.273230 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6432(3) 0.1376(6) 0.1310(2) 0.0360(12) Uani 1 1 d . . . . .
C6 C 0.7642(3) 0.5604(7) 0.57322(19) 0.0357(11) Uani 1 1 d . . . . .
H6 H 0.800018 0.601259 0.560026 0.043 Uiso 1 1 calc R . . . .
C14 C 0.5550(3) 0.6422(8) 0.4464(2) 0.0421(13) Uani 1 1 d . . . . .
C15 C 0.5433(4) 0.8020(8) 0.4342(2) 0.0525(16) Uani 1 1 d . . . . .
H15A H 0.568181 0.830176 0.408872 0.079 Uiso 1 1 calc GR . . . .
H15B H 0.556093 0.867500 0.460936 0.079 Uiso 1 1 calc GR . . . .
H15C H 0.497743 0.816840 0.424551 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.6130(4) 0.1519(9) 0.0841(2) 0.0539(17) Uani 1 1 d . . . . .
H17A H 0.623104 0.060988 0.066300 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.628861 0.244765 0.069906 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.566579 0.159637 0.084535 0.081 Uiso 1 1 calc GR . . . .
H5 H 0.675(2) 0.498(10) 0.692(3) 0.065 Uiso 1 1 d DR . . . .
H3 H 0.692(4) 0.206(10) 0.2317(11) 0.065 Uiso 1 1 d DR . . . .
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
1 2 2 0.0592
1 -2 2 0.0573
-6 -1 -15 0.0590
-11 0 12 0.0247
11 0 -12 0.0494
7 0 15 0.0929
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
O16 Mo4 O8 154.68(16) . . ?
O16 Mo4 O9 78.52(11) . . ?
O16 Mo4 O12 89.28(17) . . ?
O16 Mo4 O14 89.03(12) . . ?
O8 Mo4 O9 76.16(11) . . ?
O12 Mo4 O8 85.27(16) . . ?
O12 Mo4 O9 77.21(14) . . ?
O12 Mo4 O14 153.56(17) . . ?
O14 Mo4 O8 85.06(12) . . ?
O14 Mo4 O9 76.59(15) . . ?
O13 Mo4 O16 104.94(18) . . ?
O13 Mo4 O8 100.38(18) . . ?
O13 Mo4 O9 176.52(14) . . ?
O13 Mo4 O12 102.3(2) . . ?
O13 Mo4 O14 103.6(2) . . ?
O16 Mo3 O15 83.15(16) 2_656 2_656 ?
O16 Mo3 O9 76.38(13) 2_656 . ?
O15 Mo3 O9 75.85(13) 2_656 . ?
O7 Mo3 O16 153.81(15) . 2_656 ?
O7 Mo3 O15 86.92(17) . 2_656 ?
O7 Mo3 O9 77.71(14) . . ?
O8 Mo3 O16 87.70(17) . 2_656 ?
O8 Mo3 O15 153.68(16) . 2_656 ?
O8 Mo3 O7 90.65(18) . . ?
O8 Mo3 O9 78.03(14) . . ?
O6 Mo3 O16 100.98(17) . 2_656 ?
O6 Mo3 O15 101.33(17) . 2_656 ?
O6 Mo3 O7 104.72(17) . . ?
O6 Mo3 O8 104.62(18) . . ?
O6 Mo3 O9 176.28(14) . . ?
O2 Mo1 N1 71.92(15) . . ?
O2 Mo1 N4 79.99(17) . . ?
O1 Mo1 O2 150.98(16) . . ?
O1 Mo1 N1 81.54(16) . . ?
O1 Mo1 N4 81.42(19) . . ?
O4 Mo1 O2 97.05(18) . . ?
O4 Mo1 O1 102.65(19) . . ?
O4 Mo1 N1 155.5(2) . . ?
O4 Mo1 N4 83.2(2) . . ?
O3 Mo1 O2 96.21(19) . . ?
O3 Mo1 O1 99.0(2) . . ?
O3 Mo1 O4 105.0(2) . . ?
O3 Mo1 N1 98.09(19) . . ?
O3 Mo1 N4 171.5(2) . . ?
N1 Mo1 N4 73.50(18) . . ?
O15 Mo2 O7 153.23(16) . . ?
O15 Mo2 O10 88.39(12) . . ?
O15 Mo2 O9 76.92(11) . . ?
O15 Mo2 O12 87.52(17) . . ?
O7 Mo2 O9 76.33(11) . . ?
O10 Mo2 O7 86.42(12) . . ?
O10 Mo2 O9 76.96(15) . . ?
O10 Mo2 O12 153.38(17) . . ?
O12 Mo2 O7 85.49(17) . . ?
O12 Mo2 O9 76.49(14) . . ?
O11 Mo2 O15 103.00(18) . . ?
O11 Mo2 O7 103.74(18) . . ?
O11 Mo2 O10 104.2(2) . . ?
O11 Mo2 O9 178.88(19) . . ?
O11 Mo2 O12 102.4(2) . . ?
Mo4 O16 Mo3 115.19(18) . 2_656 ?
Mo2 O15 Mo3 116.21(17) . 2_656 ?
Mo3 O7 Mo2 116.58(18) . . ?
Mo3 O8 Mo4 115.84(18) . . ?
Mo2 O10 Mo2 116.6(2) . 2_656 ?
C8 O2 Mo1 119.3(3) . . ?
C2 O1 Mo1 136.6(3) . . ?
Mo4 O9 Mo4 90.53(15) 2_656 . ?
Mo4 O9 Mo3 89.90(8) . . ?
Mo4 O9 Mo3 89.90(8) 2_656 2_656 ?
Mo4 O9 Mo3 89.84(8) . 2_656 ?
Mo4 O9 Mo3 89.84(8) 2_656 . ?
Mo4 O9 Mo2 179.01(9) 2_656 . ?
Mo4 O9 Mo2 90.019(15) . . ?
Mo4 O9 Mo2 90.018(15) 2_656 2_656 ?
Mo4 O9 Mo2 179.01(9) . 2_656 ?
Mo3 O9 Mo3 179.6(2) . 2_656 ?
Mo3 O9 Mo2 90.93(8) . 2_656 ?
Mo3 O9 Mo2 89.33(8) 2_656 2_656 ?
Mo3 O9 Mo2 90.93(8) 2_656 . ?
Mo3 O9 Mo2 89.33(8) . . ?
Mo2 O9 Mo2 89.44(15) . 2_656 ?
Mo4 O12 Mo2 116.1(2) . . ?
Mo4 O14 Mo4 116.3(2) 2_656 . ?
C11 N3 C12 122.8(5) . . ?
N2 N1 Mo1 115.6(3) . . ?
C7 N1 Mo1 129.1(4) . . ?
C7 N1 N2 115.3(4) . . ?
C8 N2 N1 108.8(4) . . ?
C11 C10 C9 119.1(5) . . ?
C14 N4 Mo1 173.5(5) . . ?
O2 C8 C9 118.0(5) . . ?
N2 C8 O2 124.2(5) . . ?
N2 C8 C9 117.8(5) . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 C13 119.3(5) . . ?
C13 C9 C8 120.3(5) . . ?
C2 C3 C4 120.0(5) . . ?
O5 C4 C3 122.8(5) . . ?
O5 C4 C5 116.5(5) . . ?
C3 C4 C5 120.7(5) . . ?
O1 C2 C3 117.8(5) . . ?
O1 C2 C1 121.7(5) . . ?
C3 C2 C1 120.5(5) . . ?
N3 C11 C10 120.1(5) . . ?
C6 C5 C4 118.9(5) . . ?
N1 C7 C1 123.9(5) . . ?
C12 C13 C9 118.9(5) . . ?
C2 C1 C7 124.0(5) . . ?
C2 C1 C6 118.1(5) . . ?
C6 C1 C7 117.9(5) . . ?
N3 C12 C13 119.8(5) . . ?
N5 C16 C17 178.8(7) . . ?
C5 C6 C1 121.8(5) . . ?
N4 C14 C15 179.0(8) . . ?
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
Mo4 O16 1.883(4) . ?
Mo4 O8 1.985(4) . ?
Mo4 O9 2.311(3) . ?
Mo4 O12 1.929(4) . ?
Mo4 O14 1.933(3) . ?
Mo4 O13 1.678(4) . ?
Mo3 O16 1.988(4) 2_656 ?
Mo3 O15 1.990(4) 2_656 ?
Mo3 O7 1.893(4) . ?
Mo3 O8 1.875(4) . ?
Mo3 O9 2.3183(4) . ?
Mo3 O6 1.687(4) . ?
Mo1 O2 2.009(4) . ?
Mo1 O1 1.941(4) . ?
Mo1 O4 1.700(4) . ?
Mo1 O3 1.697(5) . ?
Mo1 N1 2.242(4) . ?
Mo1 N4 2.448(6) . ?
Mo2 O15 1.914(4) . ?
Mo2 O7 1.950(4) . ?
Mo2 O10 1.928(3) . ?
Mo2 O9 2.331(3) . ?
Mo2 O12 1.941(4) . ?
Mo2 O11 1.677(4) . ?
O2 C8 1.315(6) . ?
O1 C2 1.346(6) . ?
O5 C4 1.342(6) . ?
N3 C11 1.332(8) . ?
N3 C12 1.341(7) . ?
N1 N2 1.394(6) . ?
N1 C7 1.288(7) . ?
N2 C8 1.304(7) . ?
N5 C16 1.133(8) . ?
C10 C9 1.394(7) . ?
C10 C11 1.368(8) . ?
N4 C14 1.132(9) . ?
C8 C9 1.472(8) . ?
C9 C13 1.397(7) . ?
C3 C4 1.394(7) . ?
C3 C2 1.387(7) . ?
C4 C5 1.409(7) . ?
C2 C1 1.412(7) . ?
C5 C6 1.372(8) . ?
C7 C1 1.427(7) . ?
C13 C12 1.371(8) . ?
C1 C6 1.417(7) . ?
C16 C17 1.455(9) . ?
C14 C15 1.445(10) . ?
