#------------------------------------------------------------------------------
#$Date: 2024-06-14 03:08:29 +0200 (Fri 14 de Jun de 2024) $
#$Revision: 292382 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/88/7248863.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_7248863
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 H14 Mo N3 O6), 2(C3 H6 O)'
_chemical_formula_sum            'C34 H40 Mo8 N6 O33'
_chemical_formula_weight         1828.24
_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     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                106.660(5)
_cell_angle_beta                 106.352(6)
_cell_angle_gamma                99.224(5)
_cell_formula_units_Z            1
_cell_length_a                   10.6083(8)
_cell_length_b                   10.7813(6)
_cell_length_c                   12.8485(6)
_cell_measurement_reflns_used    8960
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      78.9620
_cell_measurement_theta_min      3.8490
_cell_volume                     1303.62(16)
_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 0.998
_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    105.00 139.00   0.50    0.05    --  113.25  30.00  60.00   68
  2  ω    118.00 174.00   0.50    0.05    --  113.25  45.00 -30.00  112
  3  ω    120.00 178.00   0.50    0.05    --  113.25  45.00 -90.00  116
  4  ω    149.00 175.00   0.50    0.05    --  113.25  61.00-120.00   52
  5  ω     98.00 138.00   0.50    0.05    --  113.25  61.00-120.00   80
  6  ω    100.00 126.00   0.50    0.05    --  113.25  15.00-150.00   52
  7  ω    131.00 178.00   0.50    0.05    --  113.25  15.00-150.00   94
  8  ω    137.00 163.00   0.50    0.05    --  113.25  30.00-120.00   52
  9  ω    127.00 177.00   0.50    0.05    --  113.25   0.00  90.00  100
 10  ω     54.00 118.00   0.50    0.05    --  113.25   0.00  90.00  128
 11  ω     77.00 103.00   0.50    0.05    --  113.25 -95.00 -30.00   52
 12  ω     80.00 107.00   0.50    0.05    --  113.25-125.00   0.00   54
 13  ω     92.00 133.00   0.50    0.05    --  113.25-156.00  14.19   82
 14  ω     85.00 110.00   0.50    0.05    --  113.25-125.00 -90.00   50
 15  ω     56.00  84.00   0.50    0.05    --  113.25-156.00  14.19   56
 16  ω     63.00 111.00   0.50    0.05    --  113.25-125.00 -60.00   96
 17  ω     46.00  78.00   0.50    0.05    --  113.25-125.00 -90.00   64
 18  ω     46.00  74.00   0.50    0.05    --  113.25-125.00   0.00   56
 19  ω     48.00  77.00   0.50    0.05    --  113.25-125.00  60.00   58
 20  ω     81.00 106.00   0.50    0.05    --  113.25-125.00 120.00   50
 21  ω     52.00 110.00   0.50    0.05    --  113.25-125.00 150.00  116
 22  ω     47.00  75.00   0.50    0.05    --  113.25-125.00 120.00   56
 23  ω     86.00 111.00   0.50    0.05    --  113.25-125.00  60.00   50
 24  ω     84.00 109.00   0.50    0.05    --  113.25-115.00  79.31   50
 25  ω     42.00  74.00   0.50    0.05    --  113.25-115.00  79.31   64
 26  ω     83.00 108.00   0.50    0.05    --  113.25-106.00  39.46   50
 27  ω     82.00 111.00   0.50    0.05    --  113.25-125.00-180.00   58
 28  ω     84.00 109.00   0.50    0.05    --  113.25-113.00-176.00   50
 29  ω     51.00  77.00   0.50    0.05    --  113.25-113.00-176.00   52
 30  ω     26.00  67.00   0.50    0.05    --   48.02-113.00-176.00   82
 31  ω     43.00  97.00   0.50    0.05    --  113.25 -95.00   0.00  108
 32  ω     57.00 106.00   0.50    0.05    --  113.25 -95.00 150.00   98
 33  ω     42.00  77.00   0.50    0.05    --  113.25 -95.00 -60.00   70
 34  ω     66.00  92.00   0.50    0.05    --  113.25 -95.00-120.00   52
 35  ω     42.00  71.00   0.50    0.05    --  113.25 -61.00-180.00   58
 36  ω     80.00 105.00   0.50    0.05    --  113.25 -77.00-180.00   50
 37  ω     80.00 105.00   0.50    0.05    --  113.25 -77.00  30.00   50
 38  ω     72.00 104.00   0.50    0.05    --  113.25 -77.00 150.00   64
 39  ω     46.00  71.00   0.50    0.05    --  113.25 -61.00 150.00   50
 40  ω     44.00  70.00   0.50    0.05    --  113.25 -77.00 120.00   52
 41  ω     42.00  70.00   0.50    0.05    --  113.25 -61.00  30.00   56
 42  ω     42.00  68.00   0.50    0.05    --  113.25 -61.00  60.00   52
 43  ω     46.00  71.00   0.50    0.05    --  113.25 -61.00 -30.00   50
 44  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00 -60.00   50
 45  ω     45.00  71.00   0.50    0.05    --  113.25 -61.00-120.00   52
 46  ω    112.00 161.00   0.50    0.05    --  113.25 113.00 -85.00   98
 47  ω    -63.00  23.00   0.50    0.05    --  -48.02  57.00-150.00  172
 48  ω    -47.00 -19.00   0.50    0.05    --  -91.75 113.00 -85.00   56
 49  ω    -33.00  -7.00   0.50    0.05    --  -48.02 113.00 -85.00   52
 50  ω    -82.00 -43.00   0.50    0.05    --  -48.02 113.00 -85.00   78
 51  ω    -56.00 -12.00   0.50    0.05    --  -48.02  57.00 -60.00   88
 52  ω     -8.00  20.00   0.50    0.05    --  -48.02  57.00 -60.00   56
 53  ω    -49.00 -24.00   0.50    0.05    --  -91.75  45.00   0.00   50
 54  ω    -51.00 -26.00   0.50    0.05    --  -91.75  45.00 150.00   50
 55  ω    -48.00 -20.00   0.50    0.05    --  -91.75  45.00-150.00   56
 56  ω   -161.00 -79.00   0.50    0.05    --  -91.75 -30.00-120.00  164
 57  ω    -63.00 -27.00   0.50    0.05    --  -48.02 -77.00  90.00   72
 58  ω   -119.00 -91.00   0.50    0.05    --  -48.02 -77.00  90.00   56
 59  ω   -114.00 -84.00   0.50    0.05    --  -48.02-125.00   0.00   60
 60  ω   -120.00 -95.00   0.50    0.05    --  -48.02-125.00 -30.00   50
 61  ω   -101.00 -73.00   0.50    0.05    --  -48.02-125.00-150.00   56
 62  ω   -111.00 -85.00   0.50    0.05    --  -91.75-113.00-176.00   52
;
_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      -0.1431202000
_diffrn_orient_matrix_UB_12      -0.0814471000
_diffrn_orient_matrix_UB_13      -0.0864133000
_diffrn_orient_matrix_UB_21      0.0386801000
_diffrn_orient_matrix_UB_22      0.0315457000
_diffrn_orient_matrix_UB_23      -0.0983194000
_diffrn_orient_matrix_UB_31      0.0511467000
_diffrn_orient_matrix_UB_32      -0.1275135000
_diffrn_orient_matrix_UB_33      -0.0257796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17776
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.310
_diffrn_reflns_theta_min         3.828
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19399
_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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.063
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       0.0016(2)
_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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0634
_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)+(0.1315P)²+0.0170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4949
_reflns_number_total             5531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03563a2.cif
_cod_data_source_block           3Hw-2CH3COCH3
_cod_original_cell_volume        1303.61(15)
_cod_database_code               7248863
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mo C H N O'
_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   0.498
_shelx_estimated_absorpt_t_min   0.247
_diffrn_oxdiff_digest_frames
;
01a044f0fd73342bcc4865e384e96ff298042784e87
;
_diffrn_oxdiff_digest_hkl
;
01d69c7dd92c417b09bc5ce8fd313b25ff3252
;
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.049) H6B(0.049) H6(0.029) H7(0.028) H12(0.05) H3(0.035)
 H14A(0.049) H14B(0.049) H14C(0.049) H4(0.034) H13(0.036) H3A(0.07) H10(0.045)
 H11(0.067) H15A(0.08) H15B(0.08) H15C(0.08) H17A(0.103) H17B(0.103) H17C(0.103)
 Fixed X: O11(1) H6A(0.64096) H6B(0.760188) H6(0.318353) H7(0.404503)
 H12(0.844415) H3(0.706732) H14A(0.138381) H14B(0.11845) H14C(0.197132)
 H4(0.528455) H13(0.841973) H3A(0.481824) H10(0.475214) H11(0.654803)
 H15A(0.28384) H15B(0.272355) H15C(0.403856) H17A(0.043088) H17B(0.053905)
 H17C(0.066837)
 Fixed Y: O11(1) H6A(0.671281) H6B(0.771894) H6(0.454304) H7(0.397213)
 H12(0.282406) H3(0.80666) H14A(0.514244) H14B(0.490669) H14C(0.403175)
 H4(0.763909) H13(0.404144) H3A(0.050493) H10(0.162773) H11(0.10393) H15A(-
 0.256877) H15B(-0.113152) H15C(-0.12553) H17A(-0.127116) H17B(-0.250087) H17C(-
 0.260289)
 Fixed Z: O11(0.5) H6A(0.566791) H6B(0.62066) H6(0.79826) H7(0.645255)
 H12(0.229776) H3(1.030918) H14A(0.862586) H14B(0.97501) H14C(0.906056)
 H4(1.099409) H13(0.406384) H3A(0.165894) H10(0.342105) H11(0.101397)
 H15A(0.21536) H15B(0.286389) H15C(0.250595) H17A(0.058251) H17B(0.103459)
 H17C(-0.019672)
;
_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 3.752
_oxdiff_exptl_absorpt_empirical_full_min 0.476
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
Mo4 Mo 1.03092(5) 1.23137(4) 0.57464(4) 0.02141(18) Uani 1 1 d . . . . .
Mo1 Mo 0.80642(5) 0.57985(5) 0.73882(4) 0.02396(19) Uani 1 1 d D . . . .
Mo2 Mo 1.04996(5) 0.99346(4) 0.68601(4) 0.02200(18) Uani 1 1 d . . . . .
Mo3 Mo 1.22839(5) 1.03237(5) 0.52230(4) 0.02300(19) Uani 1 1 d . . . . .
O12 O 1.0645(5) 1.1745(4) 0.7142(4) 0.0269(9) Uani 1 1 d . . . . .
O15 O 1.2090(5) 1.2157(4) 0.5850(4) 0.0256(9) Uani 1 1 d . . . . .
O10 O 1.2259(5) 1.0141(4) 0.6649(4) 0.0269(9) Uani 1 1 d . . . . .
O13 O 1.1592(5) 0.8422(4) 0.4484(4) 0.0248(9) Uani 1 1 d . . . . .
O11 O 1.000000 1.000000 0.500000 0.0188(11) Uani 1 2 d S T P . .
O8 O 0.8555(5) 0.9532(5) 0.6289(4) 0.0278(9) Uani 1 1 d . . . . .
O2 O 0.7843(5) 0.4599(5) 0.5767(4) 0.0278(9) Uani 1 1 d . . . . .
O5 O 0.3054(5) 0.5896(5) 1.0017(4) 0.0330(10) Uani 1 1 d . . . . .
O1 O 0.7303(5) 0.6821(5) 0.8434(4) 0.0338(10) Uani 1 1 d . . . . .
O9 O 1.0904(6) 0.9816(5) 0.8177(4) 0.0326(10) Uani 1 1 d . . . . .
O16 O 0.9827(5) 1.1976(4) 0.4168(4) 0.0291(10) Uani 1 1 d . . . . .
O4 O 0.9564(5) 0.6879(5) 0.7627(4) 0.0309(10) Uani 1 1 d . . . . .
O17 O 1.0550(5) 1.3987(4) 0.6344(4) 0.0292(10) Uani 1 1 d . . . . .
O14 O 1.3940(5) 1.0625(6) 0.5367(5) 0.0375(11) Uani 1 1 d . . . . .
O6 O 0.7138(5) 0.7029(5) 0.6284(4) 0.0324(10) Uani 1 1 d . . . . .
H6A H 0.640960 0.671281 0.566791 0.049 Uiso 1 1 d DG . . . .
H6B H 0.760188 0.771894 0.620660 0.049 Uiso 1 1 d DG . . . .
N2 N 0.5555(5) 0.3742(5) 0.5357(4) 0.0227(10) Uani 1 1 d . . . . .
N1 N 0.5868(5) 0.4611(5) 0.6480(4) 0.0224(10) Uani 1 1 d . . . . .
O3 O 0.8494(5) 0.4705(5) 0.8054(4) 0.0366(11) Uani 1 1 d . . . . .
O7 O 0.3040(7) -0.0840(7) 0.0727(6) 0.0550(15) Uani 1 1 d . . . . .
C1 C 0.5079(6) 0.5462(6) 0.8065(5) 0.0208(11) Uani 1 1 d . . . . .
C8 C 0.6658(7) 0.3800(6) 0.5080(5) 0.0249(12) Uani 1 1 d . . . . .
C6 C 0.3979(6) 0.5248(6) 0.8460(5) 0.0240(12) Uani 1 1 d . . . . .
H6 H 0.318353 0.454304 0.798260 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4050(7) 0.6058(6) 0.9538(5) 0.0248(12) Uani 1 1 d . . . . .
C9 C 0.6608(7) 0.2981(6) 0.3938(5) 0.0248(12) Uani 1 1 d . . . . .
C7 C 0.4907(6) 0.4589(6) 0.6912(5) 0.0231(11) Uani 1 1 d . . . . .
H7 H 0.404503 0.397213 0.645255 0.028 Uiso 1 1 calc R . . . .
C12 C 0.7682(10) 0.2594(8) 0.2519(7) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.844415 0.282406 0.229776 0.050 Uiso 1 1 calc R . . . .
C2 C 0.6231(6) 0.6517(6) 0.8766(5) 0.0230(12) Uani 1 1 d . . . . .
C3 C 0.6289(7) 0.7337(6) 0.9843(5) 0.0291(13) Uani 1 1 d . . . . .
H3 H 0.706732 0.806660 1.030918 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1801(7) 0.4918(8) 0.9308(6) 0.0329(14) Uani 1 1 d . . . . .
H14A H 0.138381 0.514244 0.862586 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.118450 0.490669 0.975010 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.197132 0.403175 0.906056 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.5221(7) 0.7098(7) 1.0244(5) 0.0284(13) Uani 1 1 d . . . . .
H4 H 0.528455 0.763909 1.099409 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7668(8) 0.3298(6) 0.3565(6) 0.0302(14) Uani 1 1 d . . . . .
H13 H 0.841973 0.404144 0.406384 0.036 Uiso 1 1 calc R . . . .
N3 N 0.5514(9) 0.1192(8) 0.2128(6) 0.058(2) Uani 1 1 d . . . . .
H3A H 0.481824 0.050493 0.165894 0.070 Uiso 1 1 calc R . . . .
C10 C 0.5499(8) 0.1883(7) 0.3189(6) 0.0373(16) Uani 1 1 d . . . . .
H10 H 0.475214 0.162773 0.342105 0.045 Uiso 1 1 calc R . . . .
C16 C 0.2376(8) -0.1425(8) 0.1163(6) 0.0420(17) Uani 1 1 d . . . . .
C11 C 0.6571(12) 0.1526(10) 0.1766(7) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.654803 0.103930 0.101397 0.067 Uiso 1 1 calc R . . . .
C15 C 0.3051(12) -0.1611(9) 0.2265(7) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.283840 -0.256877 0.215360 0.080 Uiso 1 1 calc GR . . . .
H15B H 0.272355 -0.113152 0.286389 0.080 Uiso 1 1 calc GR . . . .
H15C H 0.403856 -0.125530 0.250595 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.0875(11) -0.1999(13) 0.0597(9) 0.069(3) Uani 1 1 d . . . . .
H17A H 0.043088 -0.127116 0.058251 0.103 Uiso 1 1 calc GR . . . .
H17B H 0.053905 -0.250087 0.103459 0.103 Uiso 1 1 calc GR . . . .
H17C H 0.066837 -0.260289 -0.019672 0.103 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_
_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 Mo4 O11 75.48(12) . . ?
O15 Mo4 O12 84.7(2) . . ?
O15 Mo4 O13 152.68(18) . 2_776 ?
O15 Mo4 O11 77.03(13) . . ?
O13 Mo4 O12 82.9(2) 2_776 . ?
O13 Mo4 O11 76.34(12) 2_776 . ?
O16 Mo4 O12 153.13(18) . . ?
O16 Mo4 O15 91.1(2) . . ?
O16 Mo4 O13 89.2(2) . 2_776 ?
O16 Mo4 O11 77.71(13) . . ?
O17 Mo4 O12 102.08(19) . . ?
O17 Mo4 O15 102.8(2) . . ?
O17 Mo4 O13 103.6(2) . 2_776 ?
O17 Mo4 O11 177.56(15) . . ?
O17 Mo4 O16 104.7(2) . . ?
O2 Mo1 O6 78.95(19) . . ?
O2 Mo1 N1 71.44(18) . . ?
O1 Mo1 O2 149.6(2) . . ?
O1 Mo1 O6 81.3(2) . . ?
O1 Mo1 N1 81.7(2) . . ?
O4 Mo1 O2 96.3(2) . . ?
O4 Mo1 O1 104.0(2) . . ?
O4 Mo1 O6 83.2(2) . . ?
O4 Mo1 N1 158.1(2) . . ?
N1 Mo1 O6 76.71(18) . . ?
O3 Mo1 O2 96.3(2) . . ?
O3 Mo1 O1 99.6(2) . . ?
O3 Mo1 O4 105.6(3) . . ?
O3 Mo1 O6 170.5(2) . . ?
O3 Mo1 N1 94.0(2) . . ?
O12 Mo2 O10 90.2(2) . . ?
O12 Mo2 O11 78.72(13) . . ?
O12 Mo2 O8 91.3(2) . . ?
O12 Mo2 O16 153.75(18) . 2_776 ?
O10 Mo2 O11 76.63(13) . . ?
O10 Mo2 O16 83.1(2) . 2_776 ?
O8 Mo2 O10 152.46(19) . . ?
O8 Mo2 O11 76.71(14) . . ?
O8 Mo2 O16 83.5(2) . 2_776 ?
O9 Mo2 O12 104.0(2) . . ?
O9 Mo2 O10 101.3(2) . . ?
O9 Mo2 O11 176.63(17) . . ?
O9 Mo2 O8 105.0(2) . . ?
O9 Mo2 O16 102.2(2) . 2_776 ?
O16 Mo2 O11 75.04(13) 2_776 . ?
O15 Mo3 O11 75.97(13) . . ?
O10 Mo3 O15 86.74(19) . . ?
O10 Mo3 O13 89.27(19) . . ?
O10 Mo3 O11 77.62(14) . . ?
O10 Mo3 O8 153.6(2) . 2_776 ?
O13 Mo3 O15 153.40(19) . . ?
O13 Mo3 O11 77.49(13) . . ?
O13 Mo3 O8 87.47(19) . 2_776 ?
O8 Mo3 O15 84.57(19) 2_776 . ?
O8 Mo3 O11 76.09(14) 2_776 . ?
O14 Mo3 O15 101.9(2) . . ?
O14 Mo3 O10 104.1(2) . . ?
O14 Mo3 O13 104.6(2) . . ?
O14 Mo3 O11 177.2(2) . . ?
O14 Mo3 O8 102.1(2) . 2_776 ?
Mo2 O12 Mo4 116.1(2) . . ?
Mo4 O15 Mo3 116.6(2) . . ?
Mo3 O10 Mo2 116.0(2) . . ?
Mo3 O13 Mo4 116.1(2) . 2_776 ?
Mo4 O11 Mo4 180.00(3) 2_776 . ?
Mo2 O11 Mo4 89.703(16) . . ?
Mo2 O11 Mo4 89.703(17) 2_776 2_776 ?
Mo2 O11 Mo4 90.297(16) 2_776 . ?
Mo2 O11 Mo4 90.296(16) . 2_776 ?
Mo2 O11 Mo2 180.0 . 2_776 ?
Mo3 O11 Mo4 90.301(18) 2_776 2_776 ?
Mo3 O11 Mo4 89.698(18) 2_776 . ?
Mo3 O11 Mo4 89.698(17) . 2_776 ?
Mo3 O11 Mo4 90.302(17) . . ?
Mo3 O11 Mo2 90.380(18) . 2_776 ?
Mo3 O11 Mo2 89.619(18) . . ?
Mo3 O11 Mo2 90.381(18) 2_776 . ?
Mo3 O11 Mo2 89.620(18) 2_776 2_776 ?
Mo3 O11 Mo3 180.0 . 2_776 ?
Mo2 O8 Mo3 116.3(2) . 2_776 ?
C8 O2 Mo1 119.8(4) . . ?
C5 O5 C14 117.7(5) . . ?
C2 O1 Mo1 134.1(4) . . ?
Mo4 O16 Mo2 116.9(2) . 2_776 ?
Mo1 O6 H6A 125.3 . . ?
Mo1 O6 H6B 125.0 . . ?
H6A O6 H6B 104.5 . . ?
C8 N2 N1 109.9(5) . . ?
N2 N1 Mo1 115.4(4) . . ?
C7 N1 Mo1 127.3(4) . . ?
C7 N1 N2 117.1(5) . . ?
C6 C1 C7 116.9(5) . . ?
C2 C1 C6 119.1(5) . . ?
C2 C1 C7 123.9(6) . . ?
O2 C8 N2 123.5(5) . . ?
O2 C8 C9 115.5(6) . . ?
N2 C8 C9 121.0(6) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 H6 119.7 . . ?
O5 C5 C6 124.8(6) . . ?
O5 C5 C4 115.3(5) . . ?
C6 C5 C4 119.9(6) . . ?
C13 C9 C8 119.4(6) . . ?
C13 C9 C10 118.2(6) . . ?
C10 C9 C8 122.4(6) . . ?
N1 C7 C1 123.2(6) . . ?
N1 C7 H7 118.4 . . ?
C1 C7 H7 118.4 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.4(8) . . ?
C11 C12 H12 120.3 . . ?
O1 C2 C1 122.8(6) . . ?
O1 C2 C3 117.1(6) . . ?
C3 C2 C1 120.1(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
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 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C9 C13 H13 118.8 . . ?
C12 C13 C9 122.5(7) . . ?
C12 C13 H13 118.8 . . ?
C10 N3 H3A 118.9 . . ?
C10 N3 C11 122.2(8) . . ?
C11 N3 H3A 118.9 . . ?
C9 C10 H10 120.6 . . ?
N3 C10 C9 118.9(8) . . ?
N3 C10 H10 120.6 . . ?
O7 C16 C15 120.6(8) . . ?
O7 C16 C17 121.5(9) . . ?
C15 C16 C17 117.9(9) . . ?
C12 C11 H11 120.6 . . ?
N3 C11 C12 118.8(7) . . ?
N3 C11 H11 120.6 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Mo4 O12 2.015(4) . ?
Mo4 O15 1.895(5) . ?
Mo4 O13 1.949(5) 2_776 ?
Mo4 O11 2.3321(4) . ?
Mo4 O16 1.855(5) . ?
Mo4 O17 1.690(4) . ?
Mo1 O2 2.037(4) . ?
Mo1 O1 1.928(5) . ?
Mo1 O4 1.705(5) . ?
Mo1 O6 2.335(5) . ?
Mo1 N1 2.255(5) . ?
Mo1 O3 1.691(5) . ?
Mo2 O12 1.853(4) . ?
Mo2 O10 1.947(5) . ?
Mo2 O11 2.3223(4) . ?
Mo2 O8 1.914(5) . ?
Mo2 O9 1.673(5) . ?
Mo2 O16 2.015(4) 2_776 ?
Mo3 O15 1.977(4) . ?
Mo3 O10 1.905(5) . ?
Mo3 O13 1.912(4) . ?
Mo3 O11 2.3140(5) . ?
Mo3 O8 1.959(5) 2_776 ?
Mo3 O14 1.681(5) . ?
O2 C8 1.302(8) . ?
O5 C5 1.376(8) . ?
O5 C14 1.424(9) . ?
O1 C2 1.348(8) . ?
O6 H6A 0.8699 . ?
O6 H6B 0.8703 . ?
N2 N1 1.387(6) . ?
N2 C8 1.313(8) . ?
N1 C7 1.291(8) . ?
O7 C16 1.221(11) . ?
C1 C6 1.410(9) . ?
C1 C7 1.452(7) . ?
C1 C2 1.395(9) . ?
C8 C9 1.461(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(8) . ?
C5 C4 1.400(9) . ?
C9 C13 1.373(9) . ?
C9 C10 1.405(9) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.346(9) . ?
C12 C11 1.391(15) . ?
C2 C3 1.390(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
N3 H3A 0.8800 . ?
N3 C10 1.359(10) . ?
N3 C11 1.366(15) . ?
C10 H10 0.9500 . ?
C16 C15 1.482(12) . ?
C16 C17 1.490(13) . ?
C11 H11 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 2.1(8) . . . . ?
Mo1 O2 C8 C9 -179.9(4) . . . . ?
Mo1 O1 C2 C1 -27.3(9) . . . . ?
Mo1 O1 C2 C3 154.7(5) . . . . ?
Mo1 N1 C7 C1 6.3(8) . . . . ?
O12 Mo4 O15 Mo3 79.3(2) . . . . ?
O12 Mo4 O16 Mo2 -5.5(7) . . . 2_776 ?
O15 Mo4 O16 Mo2 74.8(3) . . . 2_776 ?
O10 Mo2 O12 Mo4 75.7(3) . . . . ?
O13 Mo4 O15 Mo3 16.2(6) 2_776 . . . ?
O13 Mo4 O16 Mo2 -77.9(3) 2_776 . . 2_776 ?
O11 Mo4 O15 Mo3 3.01(18) . . . . ?
O11 Mo4 O16 Mo2 -1.7(2) . . . 2_776 ?
O11 Mo2 O12 Mo4 -0.6(2) . . . . ?
O8 Mo2 O12 Mo4 -76.8(3) . . . . ?
O2 C8 C9 C13 -14.4(8) . . . . ?
O2 C8 C9 C10 166.5(6) . . . . ?
O5 C5 C4 C3 179.5(6) . . . . ?
O1 C2 C3 C4 179.4(6) . . . . ?
O9 Mo2 O12 Mo4 177.4(3) . . . . ?
O16 Mo4 O15 Mo3 -74.1(3) . . . . ?
O16 Mo2 O12 Mo4 0.9(6) 2_776 . . . ?
O17 Mo4 O15 Mo3 -179.5(2) . . . . ?
O17 Mo4 O16 Mo2 178.3(3) . . . 2_776 ?
N2 N1 C7 C1 -178.6(5) . . . . ?
N2 C8 C9 C13 163.5(6) . . . . ?
N2 C8 C9 C10 -15.5(9) . . . . ?
N1 N2 C8 O2 -2.0(8) . . . . ?
N1 N2 C8 C9 -179.8(5) . . . . ?
C1 C6 C5 O5 -177.4(6) . . . . ?
C1 C6 C5 C4 0.0(9) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C8 N2 N1 Mo1 1.0(6) . . . . ?
C8 N2 N1 C7 -174.6(5) . . . . ?
C8 C9 C13 C12 -179.4(6) . . . . ?
C8 C9 C10 N3 178.4(6) . . . . ?
C6 C1 C7 N1 -174.6(5) . . . . ?
C6 C1 C2 O1 -177.4(5) . . . . ?
C6 C1 C2 C3 0.5(9) . . . . ?
C6 C5 C4 C3 1.9(9) . . . . ?
C7 C1 C6 C5 -178.5(5) . . . . ?
C7 C1 C2 O1 -0.3(9) . . . . ?
C7 C1 C2 C3 177.5(6) . . . . ?
C2 C1 C6 C5 -1.2(8) . . . . ?
C2 C1 C7 N1 8.2(9) . . . . ?
C2 C3 C4 C5 -2.6(10) . . . . ?
C14 O5 C5 C6 -7.0(9) . . . . ?
C14 O5 C5 C4 175.5(6) . . . . ?
C13 C9 C10 N3 -0.7(10) . . . . ?
C13 C12 C11 N3 -2.4(10) . . . . ?
C10 C9 C13 C12 -0.3(9) . . . . ?
C10 N3 C11 C12 1.4(12) . . . . ?
C11 C12 C13 C9 1.8(10) . . . . ?
C11 N3 C10 C9 0.2(11) . . . . ?
