#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:51:35 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243293.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_7243293
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
'Mo8 O26, 2(C14 H15 Mo N3 O6), 2(C2 H3 N), 3(H2 O)'
_chemical_formula_sum            'C32 H42 Mo10 N8 O41'
_chemical_formula_weight         2154.13
_chemical_name_systematic
'[N-(2-oxo-4-methoxybenzylidene)isonicotinoylhydrazonato](aqua)dioxomolybdenum(vi) octamolybdate acetonitrile solvate hydrate'
_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
_atom_sites_solution_primary     dual
_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                107.1590(10)
_cell_angle_beta                 102.4120(10)
_cell_angle_gamma                105.877(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5703(2)
_cell_length_b                   11.3121(2)
_cell_length_c                   14.2003(2)
_cell_measurement_reflns_used    27176
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      79.3330
_cell_measurement_theta_min      3.4250
_cell_volume                     1477.54(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -70.00   0.50    0.16    --  -48.02-164.00 104.00   98
  2  ω    -80.00  -8.00   0.50    0.16    --  -48.02 117.00 -19.00  144
  3  ω     29.00  92.00   0.50    0.16    --   48.02-117.00-106.00  126
  4  ω     87.00 116.00   0.50    0.16    --   48.02 164.00 129.00   58
  5  ω     88.00 119.00   0.50    0.16    --   48.02-164.00 104.00   62
  6  ω    -93.00 -68.00   0.50    0.65    --  -91.75-164.00 104.00   50
  7  ω    -75.00 -50.00   0.50    0.65    --  -91.75 117.00 -19.00   50
  8  ω   -145.00-120.00   0.50    0.65    --  -91.75-117.00-106.00   50
  9  ω    100.00 137.00   0.50    0.65    --  113.25-164.00 104.00   74
 10  ω     52.00  78.00   0.50    0.65    --  113.25-117.00-106.00   52
 11  ω     90.00 116.00   0.50    0.65    --  113.25 164.00 129.00   52
 12  ω    125.00 150.00   0.50    0.65    --  113.25 117.00 -19.00   50
 13  ω     81.00 109.00   0.50    0.65    --  113.25-117.00-106.00   56
 14  ω    -87.00 -33.00   0.50    0.16    --  -48.02 -57.00   0.00  108
 15  ω   -118.00 -91.00   0.50    0.16    --  -48.02 -57.00 -60.00   54
 16  ω   -117.00 -37.00   0.50    0.16    --  -48.02 -19.00-180.00  160
 17  ω    -82.00 -33.00   0.50    0.16    --  -48.02 -57.00 -60.00   98
 18  ω    -51.00 -25.00   0.50    0.16    --  -48.02 -77.00-120.00   52
 19  ω   -103.00 -35.00   0.50    0.16    --  -48.02 -38.00 150.00  136
 20  ω   -107.00 -82.00   0.50    0.16    --  -48.02 -77.00-120.00   50
 21  ω    -54.00 -26.00   0.50    0.16    --  -48.02 -77.00  90.00   56
 22  ω    -69.00 -36.00   0.50    0.16    --  -48.02 -38.00  60.00   66
 23  ω    -85.00 -60.00   0.50    0.16    --  -48.02 -77.00 120.00   50
 24  ω    -97.00 -72.00   0.50    0.16    --  -48.02 164.00 129.00   50
 25  ω    -51.00 -25.00   0.50    0.16    --  -48.02 -77.00 120.00   52
 26  ω    -63.00 -25.00   0.50    0.16    --  -48.02 -77.00  30.00   76
 27  ω   -118.00 -37.00   0.50    0.16    --  -48.02 -43.00  47.35  162
 28  ω   -118.00 -93.00   0.50    0.16    --  -48.02 -57.00   0.00   50
 29  ω   -112.00 -86.00   0.50    0.16    --  -48.02 -77.00  90.00   52
 30  ω    -75.00 -26.00   0.50    0.16    --  -48.02 -77.00-180.00   98
 31  ω    -60.00 -25.00   0.50    0.16    --  -48.02 -77.00 -30.00   70
 32  ω   -112.00 -79.00   0.50    0.16    --  -48.02 -77.00 -30.00   66
 33  ω     27.00  54.00   0.50    0.16    --   48.02  77.00 -60.00   54
 34  ω     25.00  72.00   0.50    0.16    --   48.02  77.00-120.00   94
 35  ω    -96.00 -71.00   0.50    0.65    --  -91.75 -72.00  40.76   50
 36  ω    -95.00 -69.00   0.50    0.65    --  -91.75 -76.00-143.60   52
 37  ω   -113.00 -76.00   0.50    0.65    --  -91.75 -61.00 114.47   74
 38  ω    -97.00 -71.00   0.50    0.65    --  -91.75 -72.00  68.10   52
 39  ω    -99.00 -71.00   0.50    0.65    --  -91.75 -74.00 -18.69   56
 40  ω    -95.00 -69.00   0.50    0.65    --  -91.75 -77.00  60.00   52
 41  ω   -161.00-135.00   0.50    0.65    --  -91.75 -72.00  40.76   52
 42  ω   -136.00-110.00   0.50    0.65    --  -91.75 -72.00  68.10   52
 43  ω    -95.00 -69.00   0.50    0.65    --  -91.75 -77.00  90.00   52
 44  ω    -99.00 -69.00   0.50    0.65    --  -91.75 -77.00  30.00   60
 45  ω   -149.00-123.00   0.50    0.65    --  -91.75 -76.00-143.60   52
 46  ω    -99.00 -73.00   0.50    0.65    --  -91.75 -68.00-176.64   52
 47  ω   -110.00 -73.00   0.50    0.65    --  -91.75 -68.00 146.56   74
 48  ω    -95.00 -69.00   0.50    0.65    --  -91.75 -77.00 -49.38   52
 49  ω   -158.00-117.00   0.50    0.65    --  -91.75 -71.00 160.68   82
 50  ω    -95.00 -69.00   0.50    0.65    --  -91.75 -77.00   0.00   52
 51  ω   -101.00 -69.00   0.50    0.65    --  -91.75 -76.00 104.29   64
 52  ω   -100.00 -72.00   0.50    0.65    --  -91.75 -69.00 -84.60   56
 53  ω    -97.00 -71.00   0.50    0.65    --  -91.75 -72.00  73.72   52
 54  ω   -100.00 -74.00   0.50    0.65    --  -91.75 -67.00-122.90   52
 55  ω    -96.00 -71.00   0.50    0.65    --  -91.75 -71.00 160.68   50
 56  ω   -152.00-125.00   0.50    0.65    --  -91.75 -64.00 -44.04   54
 57  ω    -94.00 -69.00   0.50    0.65    --  -91.75 -76.00-128.85   50
 58  ω    -96.00 -70.00   0.50    0.65    --  -91.75 -77.00-150.00   52
 59  ω    -94.00 -69.00   0.50    0.65    --  -91.75 -77.00 120.00   50
 60  ω    -95.00 -70.00   0.50    0.65    --  -91.75 -74.00-175.37   50
 61  ω    -95.00 -69.00   0.50    0.65    --  -91.75 -77.00 -60.00   52
 62  ω   -113.00 -69.00   0.50    0.65    --  -91.75 -77.00 -90.00   88
 63  ω    -94.00 -69.00   0.50    0.65    --  -91.75 -77.00 150.00   50
 64  ω   -100.00 -74.00   0.50    0.65    --  -91.75 -69.00-112.01   52
 65  ω    -94.00 -69.00   0.50    0.65    --  -91.75 -76.00  10.80   50
 66  ω   -100.00 -74.00   0.50    0.65    --  -91.75 -64.00 -44.04   52
 67  ω    -99.00 -73.00   0.50    0.65    --  -91.75 -66.00 -53.02   52
 68  ω     43.00  70.00   0.50    0.65    --  113.25 -95.00 -30.00   54
 69  ω     91.00 176.00   0.50    0.65    --  113.25  77.00 -60.00  170
 70  ω     82.00 107.00   0.50    0.65    --  113.25-109.00 -49.41   50
 71  ω     99.00 177.00   0.50    0.65    --  113.25  61.00-150.00  156
 72  ω     42.00  77.00   0.50    0.65    --  113.25-109.00 -49.41   70
 73  ω    135.00 178.00   0.50    0.65    --  113.25  15.00-180.00   86
 74  ω     93.00 127.00   0.50    0.65    --  113.25  77.00  30.00   68
 75  ω    131.00 156.00   0.50    0.65    --  113.25  77.00  30.00   50
 76  ω    100.00 128.00   0.50    0.65    --  113.25  15.00-180.00   56
 77  ω     43.00 106.00   0.50    0.65    --  113.25 -95.00 150.00  126
 78  ω     42.00  77.00   0.50    0.65    --  113.25 -95.00   0.00   70
 79  ω    136.00 175.00   0.50    0.65    --  113.25  77.00 -90.00   78
 80  ω     92.00 128.00   0.50    0.65    --  113.25  77.00 -90.00   72
 81  ω     98.00 161.00   0.50    0.65    --  113.25 125.00-150.00  126
 82  ω     93.00 151.00   0.50    0.65    --  113.25  77.00 150.00  116
 83  ω     43.00  68.00   0.50    0.65    --  113.25 -77.00 120.00   50
 84  ω     97.00 138.00   0.50    0.65    --  113.25  61.00 -90.00   82
 85  ω     42.00  67.00   0.50    0.65    --  113.25 -61.00  90.00   50
 86  ω     95.00 172.00   0.50    0.65    --  113.25  67.00 -31.14  154
 87  ω     76.00 111.00   0.50    0.65    --  113.25-125.00-180.00   70
 88  ω     91.00 178.00   0.50    0.65    --  113.25  77.00-180.00  174
 89  ω    140.00 178.00   0.50    0.65    --  113.25  77.00 120.00   76
 90  ω     78.00 106.00   0.50    0.65    --  113.25 -95.00  30.00   56
 91  ω     42.00  71.00   0.50    0.65    --  113.25 -95.00  30.00   58
 92  ω     86.00 111.00   0.50    0.65    --  113.25-125.00 -30.00   50
 93  ω     42.00 106.00   0.50    0.65    --  113.25-125.00-120.00  128
 94  ω     43.00  77.00   0.50    0.65    --  113.25-125.00 -30.00   68
 95  ω    146.00 172.00   0.50    0.65    --  113.25  77.00  90.00   52
 96  ω     91.00 117.00   0.50    0.65    --  113.25  77.00 120.00   52
 97  ω     74.00 100.00   0.50    0.65    --  113.25 -95.00  60.00   52
 98  ω    106.00 138.00   0.50    0.65    --  113.25  45.00 -90.00   64
 99  ω    147.00 173.00   0.50    0.65    --  113.25  45.00 -90.00   52
100  ω     91.00 142.00   0.50    0.65    --  113.25  77.00  90.00  102
101  ω     91.00 152.00   0.50    0.65    --  113.25  77.00  60.00  122
102  ω     48.00  93.00   0.50    0.65    --  113.25 -95.00 -90.00   90
103  ω     93.00 150.00   0.50    0.65    --  113.25  77.00 -30.00  114
104  ω    152.00 177.00   0.50    0.65    --  113.25  61.00 150.00   50
105  ω     99.00 125.00   0.50    0.65    --  113.25  61.00 150.00   52
106  ω    104.00 162.00   0.50    0.65    --  113.25 125.00  90.00  116
107  ω     99.00 178.00   0.50    0.65    --  113.25  61.00   0.00  158
108  ω    100.00 158.00   0.50    0.65    --  113.25  61.00  30.00  116
109  ω     46.00  71.00   0.50    0.65    --  113.25 -61.00-150.00   50
110  ω     43.00  89.00   0.50    0.65    --  113.25-125.00 -60.00   92
111  ω     42.00  71.00   0.50    0.65    --  113.25 -61.00-180.00   58
112  ω     92.00 115.00   0.50    0.65    --  113.25  77.00   0.00   46
;
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.134
_diffrn_reflns_theta_min         3.440
_exptl_absorpt_coefficient_mu    17.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.00039(4)
_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   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6253
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0315
_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)+(0.0434P)²+4.0660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5812
_reflns_number_total             6253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00861g3.cif
_cod_data_source_block           exp_449_auto
_cod_depositor_comments
'Adding full bibliography for 7243285--7243294.cif.'
_cod_database_code               7243293
_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   0.330
_shelx_estimated_absorpt_t_min   0.176
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H3-N3
 0.86 with sigma of 0.02
 H20B-O20
 0.82 with sigma of 0.02
3. Others
 Fixed Sof: O21(0.5) H21A(0.5) H21B(0.5)
4.a Free rotating group:
 O20(H20A), O21(H21A,H21B)
4.b Rotating group:
 O5(H5A,H5B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3A), C5(H5), C6(H6), C7(H7), C13(H13), C10(H10), C11(H11), C12(H12)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_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 1.01295(3) 0.35171(3) 0.42091(2) 0.01399(9) Uani 1 1 d . . . . .
Mo4 Mo 1.28247(3) 0.55800(3) 0.61676(2) 0.01546(9) Uani 1 1 d . . . . .
Mo2 Mo 1.00696(3) 0.57636(3) 0.32731(2) 0.01633(9) Uani 1 1 d . . . . .
Mo5 Mo 1.27835(3) 0.78765(3) 0.52185(2) 0.01725(9) Uani 1 1 d . . . . .
Mo1 Mo 0.68961(3) 0.67673(3) -0.02488(2) 0.01861(9) Uani 1 1 d . . . . .
O12 O 0.8948(3) 0.4012(3) 0.3254(2) 0.0162(5) Uani 1 1 d . . . . .
O13 O 1.1222(3) 0.3855(3) 0.5620(2) 0.0158(5) Uani 1 1 d . . . . .
O1 O 0.5180(3) 0.7002(3) -0.0206(2) 0.0217(6) Uani 1 1 d . . . . .
O14 O 1.3398(3) 0.7410(3) 0.6381(2) 0.0199(6) Uani 1 1 d . . . . .
O11 O 1.1158(3) 0.5640(3) 0.47920(19) 0.0142(5) Uani 1 1 d . . . . .
O15 O 1.1215(3) 0.7564(3) 0.4074(2) 0.0201(6) Uani 1 1 d . . . . .
O19 O 0.8873(3) 0.2009(3) 0.4007(2) 0.0197(6) Uani 1 1 d . . . . .
O2 O 0.8847(3) 0.7024(3) 0.0516(2) 0.0228(6) Uani 1 1 d . . . . .
O9 O 1.1181(3) 0.3097(3) 0.3534(2) 0.0215(6) Uani 1 1 d . . . . .
O16 O 1.3682(3) 0.5626(3) 0.7345(2) 0.0237(6) Uani 1 1 d . . . . .
O5 O 0.6589(3) 0.6120(3) 0.1123(2) 0.0278(7) Uani 1 1 d . . . . .
H5A H 0.702707 0.557952 0.118302 0.042 Uiso 1 1 d GR . . . .
H5B H 0.571503 0.564197 0.097000 0.042 Uiso 1 1 d GR . . . .
O18 O 0.8868(3) 0.5914(3) 0.2347(2) 0.0262(6) Uani 1 1 d . . . . .
O10 O 1.3727(3) 0.5055(3) 0.5368(2) 0.0217(6) Uani 1 1 d . . . . .
O6 O 0.1572(3) 0.8779(3) -0.0152(2) 0.0285(7) Uani 1 1 d . . . . .
O7 O 1.3759(3) 0.7303(3) 0.4511(2) 0.0259(6) Uani 1 1 d . . . . .
O17 O 1.3594(3) 0.9565(3) 0.5730(3) 0.0287(7) Uani 1 1 d . . . . .
O4 O 0.6340(3) 0.5101(3) -0.0967(2) 0.0282(7) Uani 1 1 d . . . . .
O3 O 0.7279(3) 0.7492(3) -0.1090(2) 0.0270(6) Uani 1 1 d . . . . .
O8 O 1.1143(3) 0.5223(3) 0.2654(2) 0.0226(6) Uani 1 1 d . . . . .
N1 N 0.7731(3) 0.8650(4) 0.1155(3) 0.0211(7) Uani 1 1 d . . . . .
N2 N 0.9106(3) 0.9015(4) 0.1740(3) 0.0261(8) Uani 1 1 d . . . . .
H2 H 0.957960 0.974699 0.229374 0.031 Uiso 1 1 calc R . . . .
N3 N 1.3655(4) 0.8601(5) 0.2902(3) 0.0320(9) Uani 1 1 d D . . . .
C2 C 0.4757(4) 0.7995(4) 0.0207(3) 0.0180(7) Uani 1 1 d . . . . .
C8 C 0.9582(4) 0.8124(5) 0.1352(3) 0.0244(9) Uani 1 1 d . . . . .
C3 C 0.3362(4) 0.7823(4) -0.0229(3) 0.0218(8) Uani 1 1 d . . . . .
H3A H 0.275294 0.703646 -0.080211 0.026 Uiso 1 1 calc R . . . .
N4 N 1.4135(4) 1.2738(5) 0.6778(4) 0.0406(10) Uani 1 1 d . . . . .
C5 C 0.3764(4) 0.9993(4) 0.1044(3) 0.0240(8) Uani 1 1 d . . . . .
H5 H 0.341837 1.066225 0.132646 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2890(4) 0.8828(4) 0.0197(3) 0.0219(8) Uani 1 1 d . . . . .
C1 C 0.5653(4) 0.9165(4) 0.1053(3) 0.0199(8) Uani 1 1 d . . . . .
C6 C 0.5126(4) 1.0154(4) 0.1462(3) 0.0234(8) Uani 1 1 d . . . . .
H6 H 0.572485 1.094448 0.203643 0.028 Uiso 1 1 calc R . . . .
C7 C 0.7090(4) 0.9415(4) 0.1521(3) 0.0224(8) Uani 1 1 d . . . . .
H7 H 0.760410 1.018479 0.213370 0.027 Uiso 1 1 calc R . . . .
C9 C 1.1029(4) 0.8290(5) 0.1882(3) 0.0264(9) Uani 1 1 d . . . . .
C13 C 1.1868(4) 0.9459(5) 0.2728(4) 0.0311(10) Uani 1 1 d . . . . .
H13 H 1.153469 1.015924 0.294876 0.037 Uiso 1 1 calc R . . . .
C10 C 1.1550(5) 0.7298(5) 0.1554(4) 0.0294(9) Uani 1 1 d . . . . .
H10 H 1.099133 0.650319 0.097049 0.035 Uiso 1 1 calc R . . . .
C11 C 1.2892(5) 0.7476(5) 0.2083(4) 0.0322(10) Uani 1 1 d . . . . .
H11 H 1.326561 0.680710 0.186688 0.039 Uiso 1 1 calc R . . . .
C15 C 1.2995(5) 1.2066(5) 0.6400(4) 0.0318(10) Uani 1 1 d . . . . .
C14 C 0.0621(5) 0.7668(6) -0.1053(4) 0.0375(12) Uani 1 1 d . . . . .
H14A H 0.100172 0.758902 -0.163006 0.056 Uiso 1 1 calc GR . . . .
H14B H -0.026683 0.779383 -0.124501 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.047301 0.685805 -0.090297 0.056 Uiso 1 1 calc GR . . . .
C12 C 1.3195(5) 0.9582(6) 0.3241(4) 0.0351(11) Uani 1 1 d . . . . .
H12 H 1.377620 1.036019 0.383096 0.042 Uiso 1 1 calc R . . . .
C16 C 1.1539(5) 1.1194(5) 0.5934(5) 0.0407(12) Uani 1 1 d . . . . .
H16A H 1.108614 1.142058 0.536960 0.061 Uiso 1 1 calc GR . . . .
H16B H 1.107489 1.130406 0.646410 0.061 Uiso 1 1 calc GR . . . .
H16C H 1.147734 1.027000 0.565407 0.061 Uiso 1 1 calc GR . . . .
O20 O 1.3702(4) 0.4767(4) 0.3182(3) 0.0378(8) Uani 1 1 d D . . . .
H20A H 1.396320 0.482192 0.382213 0.057 Uiso 1 1 d G . . . .
O21 O 1.3594(10) 0.2415(10) 0.3984(11) 0.085(4) Uani 0.5 1 d . . P A 1
H21A H 1.414877 0.288645 0.461723 0.127 Uiso 0.5 1 d G . P A 1
H21B H 1.292269 0.272114 0.392450 0.127 Uiso 0.5 1 d G . P A 1
H3 H 1.450(3) 0.877(7) 0.326(5) 0.06(2) Uiso 1 1 d D . . . .
H20B H 1.288(4) 0.475(8) 0.300(6) 0.07(2) 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 0.0181 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
O12 Mo3 Mo2 36.33(8) . . ?
O12 Mo3 O11 77.92(11) . . ?
O12 Mo3 O11 77.74(10) . 2_766 ?
O13 Mo3 Mo2 124.66(8) . . ?
O13 Mo3 O12 149.88(11) . . ?
O13 Mo3 O11 77.57(10) . 2_766 ?
O13 Mo3 O11 79.41(11) . . ?
O11 Mo3 Mo2 45.27(7) . . ?
O11 Mo3 Mo2 85.98(6) 2_766 . ?
O11 Mo3 O11 75.50(10) . 2_766 ?
O19 Mo3 Mo2 132.82(9) . . ?
O19 Mo3 O12 96.49(12) . . ?
O19 Mo3 O13 96.71(12) . . ?
O19 Mo3 O11 157.08(12) . . ?
O19 Mo3 O11 81.60(11) . 2_766 ?
O9 Mo3 Mo2 89.45(10) . . ?
O9 Mo3 O12 101.36(12) . . ?
O9 Mo3 O13 101.14(12) . . ?
O9 Mo3 O11 173.29(12) . 2_766 ?
O9 Mo3 O11 97.80(12) . . ?
O9 Mo3 O19 105.10(14) . . ?
O12 Mo4 O11 71.17(9) 2_766 . ?
O13 Mo4 O12 72.18(10) . 2_766 ?
O13 Mo4 O11 73.45(10) . . ?
O14 Mo4 O12 83.09(11) . 2_766 ?
O14 Mo4 O13 146.06(11) . . ?
O14 Mo4 O11 76.81(10) . . ?
O16 Mo4 O12 91.71(12) . 2_766 ?
O16 Mo4 O13 101.78(13) . . ?
O16 Mo4 O14 101.83(14) . . ?
O16 Mo4 O11 162.88(12) . . ?
O16 Mo4 O10 104.77(14) . . ?
O10 Mo4 O12 161.77(11) . 2_766 ?
O10 Mo4 O13 96.43(13) . . ?
O10 Mo4 O14 100.72(13) . . ?
O10 Mo4 O11 92.19(11) . . ?
O12 Mo2 Mo3 35.35(7) . . ?
O12 Mo2 O13 71.96(10) . 2_766 ?
O12 Mo2 O11 74.12(10) . . ?
O13 Mo2 Mo3 79.69(7) 2_766 . ?
O11 Mo2 Mo3 42.21(6) . . ?
O11 Mo2 O13 72.28(9) . 2_766 ?
O15 Mo2 Mo3 120.53(8) . . ?
O15 Mo2 O12 147.68(11) . . ?
O15 Mo2 O13 83.88(11) . 2_766 ?
O15 Mo2 O11 78.33(11) . . ?
O18 Mo2 Mo3 134.35(11) . . ?
O18 Mo2 O12 99.08(13) . . ?
O18 Mo2 O13 88.77(12) . 2_766 ?
O18 Mo2 O11 160.99(12) . . ?
O18 Mo2 O15 101.59(14) . . ?
O18 Mo2 O8 105.25(14) . . ?
O8 Mo2 Mo3 84.51(10) . . ?
O8 Mo2 O12 97.20(13) . . ?
O8 Mo2 O13 163.71(12) . 2_766 ?
O8 Mo2 O11 93.32(12) . . ?
O8 Mo2 O15 100.97(13) . . ?
O14 Mo5 O11 74.49(10) . . ?
O14 Mo5 O15 144.98(12) . . ?
O14 Mo5 O19 77.92(11) . 2_766 ?
O15 Mo5 O11 73.70(10) . . ?
O15 Mo5 O19 77.87(11) . 2_766 ?
O19 Mo5 O11 70.18(10) 2_766 . ?
O7 Mo5 O14 97.90(13) . . ?
O7 Mo5 O11 92.96(12) . . ?
O7 Mo5 O15 97.97(13) . . ?
O7 Mo5 O19 163.14(13) . 2_766 ?
O7 Mo5 O17 104.71(15) . . ?
O17 Mo5 O14 102.19(14) . . ?
O17 Mo5 O11 162.33(13) . . ?
O17 Mo5 O15 103.64(14) . . ?
O17 Mo5 O19 92.15(13) . 2_766 ?
O1 Mo1 O2 148.96(12) . . ?
O1 Mo1 O5 79.70(12) . . ?
O1 Mo1 N1 81.29(12) . . ?
O2 Mo1 O5 78.24(11) . . ?
O2 Mo1 N1 71.99(12) . . ?
O4 Mo1 O1 101.68(13) . . ?
O4 Mo1 O2 97.93(14) . . ?
O4 Mo1 O5 85.15(14) . . ?
O4 Mo1 N1 158.75(14) . . ?
O3 Mo1 O1 100.74(14) . . ?
O3 Mo1 O2 97.52(13) . . ?
O3 Mo1 O5 170.42(13) . . ?
O3 Mo1 O4 104.04(15) . . ?
O3 Mo1 N1 95.94(14) . . ?
N1 Mo1 O5 74.61(12) . . ?
Mo3 O12 Mo4 111.52(11) . 2_766 ?
Mo3 O12 Mo2 108.32(12) . . ?
Mo2 O12 Mo4 103.81(12) . 2_766 ?
Mo3 O13 Mo4 109.50(12) . . ?
Mo3 O13 Mo2 109.53(11) . 2_766 ?
Mo4 O13 Mo2 103.29(11) . 2_766 ?
C2 O1 Mo1 137.7(2) . . ?
Mo4 O14 Mo5 117.83(14) . . ?
Mo3 O11 Mo3 104.50(10) . 2_766 ?
Mo3 O11 Mo4 96.86(9) 2_766 . ?
Mo3 O11 Mo4 91.06(9) . . ?
Mo3 O11 Mo2 92.52(9) . . ?
Mo3 O11 Mo5 163.94(13) . . ?
Mo3 O11 Mo5 91.49(9) 2_766 . ?
Mo4 O11 Mo5 85.50(8) . . ?
Mo2 O11 Mo3 97.95(10) . 2_766 ?
Mo2 O11 Mo4 163.36(13) . . ?
Mo2 O11 Mo5 86.59(8) . . ?
Mo2 O15 Mo5 116.18(14) . . ?
Mo3 O19 Mo5 116.73(14) . 2_766 ?
C8 O2 Mo1 118.6(3) . . ?
C4 O6 C14 118.3(4) . . ?
N2 N1 Mo1 115.3(3) . . ?
C7 N1 Mo1 128.9(3) . . ?
C7 N1 N2 115.7(3) . . ?
C8 N2 N1 109.7(3) . . ?
C12 N3 C11 123.3(4) . . ?
O1 C2 C3 117.5(4) . . ?
O1 C2 C1 122.3(3) . . ?
C3 C2 C1 120.2(4) . . ?
O2 C8 C9 117.0(4) . . ?
N2 C8 O2 124.2(4) . . ?
N2 C8 C9 118.7(4) . . ?
C4 C3 C2 118.7(4) . . ?
C6 C5 C4 119.1(4) . . ?
O6 C4 C3 124.2(4) . . ?
O6 C4 C5 113.9(4) . . ?
C3 C4 C5 121.8(4) . . ?
C2 C1 C6 119.1(4) . . ?
C2 C1 C7 123.1(4) . . ?
C6 C1 C7 117.8(4) . . ?
C5 C6 C1 121.1(4) . . ?
N1 C7 C1 123.8(4) . . ?
C13 C9 C8 119.3(4) . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 C13 119.7(4) . . ?
C12 C13 C9 118.7(5) . . ?
C11 C10 C9 119.3(5) . . ?
N3 C11 C10 119.2(5) . . ?
N4 C15 C16 178.7(6) . . ?
N3 C12 C13 119.7(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
Mo3 Mo2 3.2052(4) . ?
Mo3 O12 1.953(3) . ?
Mo3 O13 1.950(3) . ?
Mo3 O11 2.155(3) . ?
Mo3 O11 2.348(3) 2_766 ?
Mo3 O19 1.751(3) . ?
Mo3 O9 1.691(3) . ?
Mo4 O12 2.305(3) 2_766 ?
Mo4 O13 2.003(3) . ?
Mo4 O14 1.900(3) . ?
Mo4 O11 2.364(2) . ?
Mo4 O16 1.700(3) . ?
Mo4 O10 1.711(3) . ?
Mo2 O12 2.000(3) . ?
Mo2 O13 2.317(3) 2_766 ?
Mo2 O11 2.279(2) . ?
Mo2 O15 1.898(3) . ?
Mo2 O18 1.704(3) . ?
Mo2 O8 1.710(3) . ?
Mo5 O14 1.914(3) . ?
Mo5 O11 2.447(3) . ?
Mo5 O15 1.923(3) . ?
Mo5 O19 2.272(3) 2_766 ?
Mo5 O7 1.709(3) . ?
Mo5 O17 1.711(3) . ?
Mo1 O1 1.914(3) . ?
Mo1 O2 2.010(3) . ?
Mo1 O5 2.327(3) . ?
Mo1 O4 1.715(3) . ?
Mo1 O3 1.694(3) . ?
Mo1 N1 2.236(3) . ?
O1 C2 1.344(5) . ?
O2 C8 1.328(5) . ?
O6 C4 1.354(5) . ?
O6 C14 1.426(6) . ?
N1 N2 1.386(4) . ?
N1 C7 1.298(6) . ?
N2 C8 1.281(6) . ?
N3 C11 1.336(7) . ?
N3 C12 1.334(7) . ?
C2 C3 1.405(5) . ?
C2 C1 1.407(6) . ?
C8 C9 1.485(6) . ?
C3 C4 1.394(6) . ?
N4 C15 1.139(7) . ?
C5 C4 1.399(6) . ?
C5 C6 1.373(6) . ?
C1 C6 1.413(6) . ?
C1 C7 1.432(5) . ?
C9 C13 1.393(7) . ?
C9 C10 1.387(7) . ?
C13 C12 1.383(6) . ?
C10 C11 1.383(6) . ?
C15 C16 1.459(7) . ?
