#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:51:35 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243289.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_7243289
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(C14 H14 Mo N3 O6), 4(C2 H3 N)'
_chemical_formula_sum            'C36 H40 Mo8 N10 O31'
_chemical_formula_weight         1876.30
_chemical_name_systematic
'bis((aquo)-dioxo-(N-(2-oxy-4-methoxybenzylidene)isonicotinylhydrazonato)-molybdenum(vi)) hexamolybdate acetonitrile solvate'
_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
_audit_creation_date             2021-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-15 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.652(3)
_cell_angle_beta                 107.915(3)
_cell_angle_gamma                114.577(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8617(4)
_cell_length_b                   10.9074(4)
_cell_length_c                   13.8765(6)
_cell_measurement_reflns_used    7355
_cell_measurement_temperature    150
_cell_measurement_theta_max      32.0980
_cell_measurement_theta_min      4.2240
_cell_volume                     1356.26(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      150.0
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00 101.00   1.00    1.00    --   28.65 179.00 -90.00   32
  2  ω     49.00  88.00   1.00    1.00    --   28.65 179.00  90.00   39
  3  ω    -96.00  43.00   1.00    1.00    --  -31.62  19.00 -60.00  139
  4  ω   -111.00 -44.00   1.00    1.00    --  -31.62-179.00 -30.00   67
  5  ω    -70.00  -8.00   1.00    1.00    --  -31.62 -57.00  30.00   62
  6  ω    -64.00 -36.00   1.00    1.00    --  -31.62 -57.00 -30.00   28
  7  ω   -107.00 -80.00   1.00    1.00    --  -31.62 179.00  60.00   27
  8  ω    -58.00 -32.00   1.00    1.00    --  -31.62 179.00  60.00   26
  9  ω   -107.00   3.00   1.00    1.00    --  -31.62 -19.00-180.00  110
 10  ω    -76.00 -32.00   1.00    1.00    --  -31.62 179.00  30.00   44
 11  ω     43.00  71.00   1.00    1.00    --   28.65 -99.00 150.00   28
 12  ω     16.00  73.00   1.00    1.00    --   28.65 -99.00 -90.00   57
 13  ω    -46.00  -7.00   1.00    1.00    --  -31.62 -77.00   0.00   39
 14  ω     12.00  39.00   1.00    1.00    --  -31.62  77.00 150.00   27
 15  ω   -102.00 -44.00   1.00    1.00    --  -31.62 -57.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22244
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         4.259
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    2.297
_exptl_crystal_description       irregular
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0335
_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)+(0.0338P)²+0.3977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6501
_reflns_number_total             7891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00861g3.cif
_cod_data_source_block           exp_5005
_cod_depositor_comments
'Adding full bibliography for 7243285--7243294.cif.'
_cod_original_cell_volume        1356.26(10)
_cod_database_code               7243289
_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   0.819
_shelx_estimated_absorpt_t_min   0.692
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H6A-O6
 0.86 with sigma of 0.02
 O6-H6B
 0.86 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C7(H7), C5(H5), C3(H3A), C6(H6), C13(H13), C12(H12), C11(H11), C10(H10)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_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'
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
Mo3 Mo -0.05093(3) 0.65943(3) 0.08447(2) 0.01883(7) Uani 1 1 d . . . . .
Mo2 Mo 0.17128(3) 0.52653(3) 0.16301(2) 0.01917(7) Uani 1 1 d . . . . .
Mo4 Mo 0.18374(3) 0.68365(3) -0.02174(2) 0.01763(7) Uani 1 1 d . . . . .
Mo1 Mo 0.73160(3) 0.77860(3) 0.54234(2) 0.01834(7) Uani 1 1 d . . . . .
O12 O 0.000000 0.500000 0.000000 0.0156(6) Uani 1 2 d S T P . .
O13 O 0.1915(2) 0.5233(2) -0.08622(17) 0.0200(4) Uani 1 1 d . . . . .
O8 O 0.1932(2) 0.4096(2) 0.06794(17) 0.0212(5) Uani 1 1 d . . . . .
O9 O 0.2855(2) 0.6841(2) 0.11197(17) 0.0210(5) Uani 1 1 d . . . . .
O15 O 0.0907(2) 0.7736(2) 0.03729(17) 0.0206(5) Uani 1 1 d . . . . .
O11 O -0.0016(3) 0.3842(2) 0.15643(17) 0.0224(5) Uani 1 1 d . . . . .
O10 O 0.0973(2) 0.6592(2) 0.19661(16) 0.0210(5) Uani 1 1 d . . . . .
O2 O 0.6037(3) 0.8419(2) 0.44641(17) 0.0219(5) Uani 1 1 d . . . . .
O1 O 0.8562(3) 0.6923(2) 0.56419(17) 0.0229(5) Uani 1 1 d . . . . .
O6 O 0.5773(3) 0.5743(3) 0.39236(19) 0.0249(5) Uani 1 1 d D . . . .
O14 O 0.3070(3) 0.8198(2) -0.04475(18) 0.0245(5) Uani 1 1 d . . . . .
O3 O 0.8509(3) 0.9406(2) 0.63237(17) 0.0252(5) Uani 1 1 d . . . . .
O16 O -0.0946(3) 0.7702(2) 0.14413(18) 0.0251(5) Uani 1 1 d . . . . .
O4 O 0.6068(3) 0.6951(2) 0.59314(18) 0.0255(5) Uani 1 1 d . . . . .
O5 O 1.2771(3) 0.6238(3) 0.63470(18) 0.0286(5) Uani 1 1 d . . . . .
O7 O 0.3026(3) 0.5603(3) 0.28246(18) 0.0305(6) Uani 1 1 d . . . . .
N1 N 0.8158(3) 0.8308(3) 0.41778(19) 0.0184(5) Uani 1 1 d . . . . .
N2 N 0.7468(3) 0.8877(3) 0.3491(2) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.3930(3) 1.0518(3) 0.1921(2) 0.0230(6) Uani 1 1 d . . . . .
H3 H 0.341564 1.086772 0.155079 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6408(3) 0.8897(3) 0.3719(2) 0.0184(6) Uani 1 1 d . . . . .
C1 C 1.0018(3) 0.7589(3) 0.4604(2) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.9741(3) 0.7066(3) 0.5434(2) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.9167(3) 0.8123(3) 0.3983(2) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.935326 0.835752 0.338877 0.023 Uiso 1 1 calc R . . . .
N5 N 0.5827(4) 0.7769(4) -0.0176(3) 0.0448(9) Uani 1 1 d . . . . .
C5 C 1.2087(4) 0.7124(3) 0.4965(2) 0.0223(7) Uani 1 1 d . . . . .
H5 H 1.287032 0.712324 0.479673 0.027 Uiso 1 1 calc R . . . .
C3 C 1.0653(4) 0.6614(3) 0.6044(2) 0.0202(6) Uani 1 1 d . . . . .
H3A H 1.047645 0.628248 0.661330 0.024 Uiso 1 1 calc R . . . .
C6 C 1.1196(4) 0.7584(3) 0.4387(2) 0.0226(7) Uani 1 1 d . . . . .
H6 H 1.137926 0.791196 0.381806 0.027 Uiso 1 1 calc R . . . .
N4 N 0.1603(4) 1.1124(4) 0.1273(3) 0.0419(8) Uani 1 1 d . . . . .
C9 C 0.5544(3) 0.9481(3) 0.3095(2) 0.0186(6) Uani 1 1 d . . . . .
C13 C 0.5864(4) 0.9978(3) 0.2277(2) 0.0221(6) Uani 1 1 d . . . . .
H13 H 0.665309 0.995906 0.212635 0.027 Uiso 1 1 calc R . . . .
C12 C 0.5032(4) 1.0493(3) 0.1694(3) 0.0230(7) Uani 1 1 d . . . . .
H12 H 0.523609 1.082824 0.113395 0.028 Uiso 1 1 calc R . . . .
C4 C 1.1828(4) 0.6654(3) 0.5810(2) 0.0218(6) Uani 1 1 d . . . . .
C15 C 0.0562(4) 1.0925(4) 0.1391(3) 0.0284(7) Uani 1 1 d . . . . .
C11 C 0.3583(4) 1.0038(4) 0.2682(3) 0.0247(7) Uani 1 1 d . . . . .
H11 H 0.277917 1.005910 0.280710 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5759(4) 0.7121(4) 0.0398(3) 0.0314(8) Uani 1 1 d . . . . .
C10 C 0.4377(4) 0.9513(3) 0.3287(3) 0.0229(7) Uani 1 1 d . . . . .
H10 H 0.413040 0.917346 0.383428 0.028 Uiso 1 1 calc R . . . .
C14 C 1.2632(4) 0.5824(4) 0.7264(3) 0.0291(8) Uani 1 1 d . . . . .
H14A H 1.164482 0.502254 0.705499 0.044 Uiso 1 1 calc GR . . . .
H14B H 1.277610 0.661962 0.779097 0.044 Uiso 1 1 calc GR . . . .
H14C H 1.338180 0.554766 0.757137 0.044 Uiso 1 1 calc GR . . . .
C16 C -0.0765(4) 1.0658(4) 0.1564(3) 0.0299(8) Uani 1 1 d . . . . .
H16A H -0.161341 1.025039 0.087718 0.045 Uiso 1 1 calc GR . . . .
H16B H -0.064588 1.154877 0.194882 0.045 Uiso 1 1 calc GR . . . .
H16C H -0.093359 0.999495 0.198183 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.5656(4) 0.6274(4) 0.1125(3) 0.0355(9) Uani 1 1 d . . . . .
H18A H 0.461568 0.559949 0.093274 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.608394 0.689401 0.185272 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.620032 0.575738 0.108054 0.053 Uiso 1 1 calc GR . . . .
H6A H 0.494(3) 0.570(5) 0.365(3) 0.043 Uiso 1 1 d DR . . . .
H6B H 0.569(5) 0.505(3) 0.415(3) 0.052(15) Uiso 1 1 d D . . . .
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'
Mo Mo -1.6832 0.6857 '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'
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
O13 Mo3 O12 76.07(6) 2_565 . ?
O13 Mo3 O8 82.54(9) 2_565 2_565 ?
O8 Mo3 O12 75.24(6) 2_565 . ?
O15 Mo3 O12 76.99(7) . . ?
O15 Mo3 O13 152.43(9) . 2_565 ?
O15 Mo3 O8 85.07(9) . 2_565 ?
O10 Mo3 O12 77.80(7) . . ?
O10 Mo3 O13 89.21(10) . 2_565 ?
O10 Mo3 O8 152.98(9) . 2_565 ?
O10 Mo3 O15 90.78(10) . . ?
O16 Mo3 O12 177.82(8) . . ?
O16 Mo3 O13 102.02(11) . 2_565 ?
O16 Mo3 O8 103.56(10) . 2_565 ?
O16 Mo3 O15 104.80(11) . . ?
O16 Mo3 O10 103.32(11) . . ?
O8 Mo2 O12 77.61(7) . . ?
O8 Mo2 O9 85.99(10) . . ?
O8 Mo2 O10 151.76(9) . . ?
O9 Mo2 O12 74.96(6) . . ?
O11 Mo2 O12 78.00(7) . . ?
O11 Mo2 O8 93.92(10) . . ?
O11 Mo2 O9 152.33(9) . . ?
O11 Mo2 O10 87.00(10) . . ?
O10 Mo2 O12 74.99(6) . . ?
O10 Mo2 O9 80.50(9) . . ?
O7 Mo2 O12 175.26(9) . . ?
O7 Mo2 O8 104.64(11) . . ?
O7 Mo2 O9 100.91(11) . . ?
O7 Mo2 O11 105.83(11) . . ?
O7 Mo2 O10 102.21(11) . . ?
O13 Mo4 O12 77.35(7) . . ?
O13 Mo4 O15 153.06(9) . . ?
O13 Mo4 O11 84.52(9) . 2_565 ?
O9 Mo4 O12 79.11(7) . . ?
O9 Mo4 O13 91.37(10) . . ?
O9 Mo4 O15 89.77(10) . . ?
O9 Mo4 O11 154.50(9) . 2_565 ?
O15 Mo4 O12 76.45(6) . . ?
O15 Mo4 O11 82.97(9) . 2_565 ?
O11 Mo4 O12 75.43(6) 2_565 . ?
O14 Mo4 O12 175.20(8) . . ?
O14 Mo4 O13 104.41(10) . . ?
O14 Mo4 O9 105.20(11) . . ?
O14 Mo4 O15 101.23(10) . . ?
O14 Mo4 O11 100.20(10) . 2_565 ?
O2 Mo1 O6 78.28(9) . . ?
O2 Mo1 N1 72.03(9) . . ?
O1 Mo1 O2 150.42(9) . . ?
O1 Mo1 O6 81.81(9) . . ?
O1 Mo1 N1 81.81(10) . . ?
O3 Mo1 O2 95.55(10) . . ?
O3 Mo1 O1 100.13(11) . . ?
O3 Mo1 O6 168.87(10) . . ?
O3 Mo1 O4 105.54(11) . . ?
O3 Mo1 N1 94.51(10) . . ?
O4 Mo1 O2 95.04(10) . . ?
O4 Mo1 O1 104.58(11) . . ?
O4 Mo1 O6 84.38(10) . . ?
O4 Mo1 N1 157.25(10) . . ?
N1 Mo1 O6 74.84(9) . . ?
Mo3 O12 Mo3 180.0 . 2_565 ?
Mo3 O12 Mo2 90.089(11) 2_565 2_565 ?
Mo3 O12 Mo2 89.912(10) 2_565 . ?
Mo3 O12 Mo2 90.088(10) . . ?
Mo3 O12 Mo2 89.911(11) . 2_565 ?
Mo2 O12 Mo2 180.0 . 2_565 ?
Mo4 O12 Mo3 90.316(11) . 2_565 ?
Mo4 O12 Mo3 89.683(10) . . ?
Mo4 O12 Mo3 89.684(10) 2_565 2_565 ?
Mo4 O12 Mo3 90.317(11) 2_565 . ?
Mo4 O12 Mo2 89.868(10) 2_565 2_565 ?
Mo4 O12 Mo2 89.866(11) . . ?
Mo4 O12 Mo2 90.133(11) 2_565 . ?
Mo4 O12 Mo2 90.133(11) . 2_565 ?
Mo4 O12 Mo4 180.0 . 2_565 ?
Mo4 O13 Mo3 116.26(11) . 2_565 ?
Mo2 O8 Mo3 116.78(11) . 2_565 ?
Mo4 O9 Mo2 115.77(11) . . ?
Mo3 O15 Mo4 116.02(11) . . ?
Mo2 O11 Mo4 116.31(11) . 2_565 ?
Mo3 O10 Mo2 117.00(10) . . ?
C8 O2 Mo1 118.7(2) . . ?
C2 O1 Mo1 136.1(2) . . ?
C4 O5 C14 118.3(3) . . ?
N2 N1 Mo1 115.5(2) . . ?
C7 N1 Mo1 128.9(2) . . ?
C7 N1 N2 115.5(3) . . ?
C8 N2 N1 109.0(3) . . ?
C11 N3 C12 122.6(3) . . ?
O2 C8 C9 117.8(3) . . ?
N2 C8 O2 124.3(3) . . ?
N2 C8 C9 117.9(3) . . ?
C2 C1 C7 123.2(3) . . ?
C6 C1 C2 118.1(3) . . ?
C6 C1 C7 118.7(3) . . ?
O1 C2 C1 122.1(3) . . ?
O1 C2 C3 117.3(3) . . ?
C3 C2 C1 120.6(3) . . ?
N1 C7 C1 124.1(3) . . ?
C6 C5 C4 119.0(3) . . ?
C2 C3 C4 119.3(3) . . ?
C5 C6 C1 122.2(3) . . ?
C13 C9 C8 120.5(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 C13 118.7(3) . . ?
C12 C13 C9 119.6(3) . . ?
N3 C12 C13 119.5(3) . . ?
O5 C4 C5 115.1(3) . . ?
O5 C4 C3 124.1(3) . . ?
C3 C4 C5 120.8(3) . . ?
N4 C15 C16 178.7(4) . . ?
N3 C11 C10 120.4(3) . . ?
N5 C17 C18 179.3(5) . . ?
C11 C10 C9 119.4(3) . . ?
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
Mo3 O12 2.3152(3) . ?
Mo3 O13 1.951(2) 2_565 ?
Mo3 O8 2.006(2) 2_565 ?
Mo3 O15 1.894(2) . ?
Mo3 O10 1.865(2) . ?
Mo3 O16 1.680(2) . ?
Mo2 O12 2.3346(3) . ?
Mo2 O8 1.850(2) . ?
Mo2 O9 2.021(2) . ?
Mo2 O11 1.838(2) . ?
Mo2 O10 1.993(2) . ?
Mo2 O7 1.693(2) . ?
Mo4 O12 2.3005(3) . ?
Mo4 O13 1.902(2) . ?
Mo4 O9 1.843(2) . ?
Mo4 O15 1.943(2) . ?
Mo4 O11 2.023(2) 2_565 ?
Mo4 O14 1.684(2) . ?
Mo1 O2 2.021(2) . ?
Mo1 O1 1.922(2) . ?
Mo1 O6 2.370(2) . ?
Mo1 O3 1.695(2) . ?
Mo1 O4 1.702(2) . ?
Mo1 N1 2.225(3) . ?
O2 C8 1.314(4) . ?
O1 C2 1.349(4) . ?
O5 C4 1.348(4) . ?
O5 C14 1.435(4) . ?
N1 N2 1.400(4) . ?
N1 C7 1.291(4) . ?
N2 C8 1.293(4) . ?
N3 C12 1.337(4) . ?
N3 C11 1.326(4) . ?
C8 C9 1.476(4) . ?
C1 C2 1.409(4) . ?
C1 C7 1.424(4) . ?
C1 C6 1.403(5) . ?
C2 C3 1.394(4) . ?
N5 C17 1.132(5) . ?
C5 C6 1.366(5) . ?
C5 C4 1.400(4) . ?
C3 C4 1.396(5) . ?
N4 C15 1.128(5) . ?
C9 C13 1.396(4) . ?
C9 C10 1.387(5) . ?
C13 C12 1.371(5) . ?
C15 C16 1.450(5) . ?
C11 C10 1.367(5) . ?
C17 C18 1.455(6) . ?
