#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:27:47 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/95/7119519.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_7119519
loop_
_publ_author_name
'Huang, Yichao'
'Zhang, Jiangwei'
'Ge, Jingxuan'
'Sui, Chong'
'Hao, Jian'
'Wei, Yongge'
_publ_section_title
;
 [V4Mo3O14(NAr)3(μ2-NAr)3](2-): the first polyarylimido-stabilized
 molybdovanadate cluster.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2551
_journal_page_last               2554
_journal_paper_doi               10.1039/c7cc00166e
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety
'Mo2.5 O9.5 V0.5, Mo2.38 O9.5 V0.62, 2(C16 H36 N), C16 H35 N'
_chemical_formula_sum            'C48 H107 Mo5 N3 O19 V'
_chemical_formula_weight         1555.66
_chemical_name_systematic        Mo5V1
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-31
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-31 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.089(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.2304(18)
_cell_length_b                   18.5275(10)
_cell_length_c                   27.1217(13)
_cell_measurement_reflns_used    4894
_cell_measurement_temperature    102.8
_cell_measurement_theta_max      29.6124
_cell_measurement_theta_min      3.0333
_cell_volume                     13511.6(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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      102.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00  -16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2918  -77.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043  -37.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043 -104.0000  -24.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6043   37.0000  -90.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0100038000
_diffrn_orient_matrix_UB_12      0.0329635000
_diffrn_orient_matrix_UB_13      0.0046214000
_diffrn_orient_matrix_UB_21      -0.0237002000
_diffrn_orient_matrix_UB_22      -0.0164644000
_diffrn_orient_matrix_UB_23      -0.0077777000
_diffrn_orient_matrix_UB_31      0.0057772000
_diffrn_orient_matrix_UB_32      -0.0104340000
_diffrn_orient_matrix_UB_33      0.0269547000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            34705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.678
_diffrn_reflns_theta_min         3.039
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             6390
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         15791
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0692
_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)+(0.0738P)²+37.0363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9439
_reflns_number_total             15791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc00166e2.cif
_cod_data_source_block           exp_3682
_cod_depositor_comments
'Adding full bibliography for 7119518--7119521.cif.'
_cod_original_formula_sum        'C48 H107 Mo5 N3 O19 V1'
_cod_database_code               7119519
_chemical_oxdiff_formula         Mo
_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   1.0
_shelx_estimated_absorpt_t_min   0.919
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Mo4, V42}
{V22, Mo6}
{Mo5, V4}
{Mo1, V60}
{Mo3, V18}
{Mo2, V39}
3. Restrained distances
 C0BA-C17
 1.5 with sigma of 0.02
 C17-C1C
 1.5 with sigma of 0.02
 C4AA-C1F
 1.5 with sigma of 0.02
 C9BA-C6CB
 1.5 with sigma of 0.02
 C9BA-C6CA
 1.5 with sigma of 0.02
 C6CA-C9BA
 1.53 with sigma of 0.02
 C6CB-C9BA
 1.53 with sigma of 0.02
 C1C-C17
 1.53 with sigma of 0.02
 C5CA-C3
 1.53 with sigma of 0.02
 C0BA-C17
 2.52 with sigma of 0.04
 C0BA-C1C
 2.52 with sigma of 0.04
 C-C1F
 2.52 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C4AA) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C6CA) = Uanis(C6CB)
Uanis(V22) = Uanis(Mo6)
Uanis(Mo5) = Uanis(V4)
Uanis(Mo1) = Uanis(V60)
Uanis(Mo3) = Uanis(V18)
Uanis(Mo2) = Uanis(V39)
Uanis(Mo4) = Uanis(V42)
5. Others
 Sof(H9BB)=1-FVAR(1)
 Sof(H9BA)=FVAR(1)
 Sof(V42)=1-FVAR(2)
 Sof(Mo4)=FVAR(2)
 Sof(Mo6)=1-FVAR(3)
 Sof(V22)=FVAR(3)
 Sof(V4)=1-FVAR(4)
 Sof(Mo5)=FVAR(4)
 Sof(V60)=1-FVAR(5)
 Sof(Mo1)=FVAR(5)
 Sof(V18)=1-FVAR(6)
 Sof(Mo3)=FVAR(6)
 Sof(V39)=1-FVAR(7)
 Sof(Mo2)=FVAR(7)
 Fixed Sof: C6CA(0.66666) H6CA(0.66666) H6CB(0.66666) H6CC(0.66666)
 C6CB(0.33333) H6CD(0.33333) H6CE(0.33333) H6CF(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C(HA,HB), C18(H18A,H18B), C20(H20A,H20B), C0AA(H0AA,H0AB),
 C1AA(H1AC,H1AD), C4(H4A,H4B), C3BA(H3BA,H3BB), C2AA(H2AA,H2AB), C3AA(H3AA,
 H3AB), C4AA(H4AA,H4AB), C5AA(H5AA,H5AB), C6AA(H6AA,H6AB), C8AA(H8AA,H8AB),
 C9AA(H9AA,H9AB), C0BA(H0BA,H0BB), C4BA(H4BA,H4BB), C19(H19A,H19B), C1(H1A,H1B),
  C5BA(H5BA,H5BB), C3(H3A,H3B), C6BA(H6BA,H6BB), C1A(H1AA,H1AB), C1B(H1BA,H1BB),
  C17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C9BA(H9BA), C9BA(H9BB)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C1BA(H1BC,H1BD,H1BE), C2BA(H2BA,H2BB,
 H2BC), C5CA(H5CA,H5CB,H5CC), C8BA(H8BA,H8BB,H8BC), C2CA(H2CA,H2CB,H2CC),
 C3CA(H3CA,H3CB,H3CC), C6CA(H6CA,H6CB,H6CC), C6CB(H6CD,H6CE,H6CF), C1C(H1CA,
 H1CB,H1CC), C1D(H1DA,H1DB,H1DC), C1F(H1FA,H1FB,H1FC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
Mo1 Mo 0.24675(2) 0.70956(4) 0.41817(2) 0.0301(2) Uani 0.904(8) 1 d . . . A 9
Mo2 Mo 0.23534(2) 0.63396(3) 0.52189(2) 0.0297(2) Uani 0.894(8) 1 d . . . A 13
Mo3 Mo 0.16615(2) 0.77110(4) 0.46269(3) 0.0293(3) Uani 0.704(8) 1 d . . . A 11
Mo4 Mo -0.00464(3) 0.83560(4) 0.68821(3) 0.0371(3) Uani 0.795(8) 1 d . . . B 3
Mo5 Mo 0.08528(3) 0.74757(4) 0.77884(3) 0.0386(3) Uani 0.810(8) 1 d . . . B 7
Mo6 Mo -0.00505(3) 0.66016(4) 0.68816(3) 0.0419(3) Uani 0.775(8) 1 d . . . B 6
O10 O 0.23763(15) 0.6240(2) 0.44953(16) 0.0301(10) Uani 1 1 d . . . . .
O9 O 0.17913(16) 0.7352(3) 0.40316(16) 0.0320(11) Uani 1 1 d . . . . .
O6 O 0.30846(16) 0.6390(2) 0.54504(16) 0.0303(10) Uani 1 1 d . . . . .
O11 O 0.17096(15) 0.6689(3) 0.48573(16) 0.0333(11) Uani 1 1 d . . . . .
O8 O 0.10513(16) 0.7830(3) 0.43782(17) 0.0378(12) Uani 1 1 d . . . . .
O5 O 0.31599(15) 0.7080(3) 0.46191(16) 0.0309(11) Uani 1 1 d . . . . .
O20 O 0.06429(18) 0.8194(3) 0.72140(19) 0.0424(12) Uani 1 1 d . . . . .
O4 O 0.24447(17) 0.6836(3) 0.35803(17) 0.0390(12) Uani 1 1 d . . . . .
O2 O 0.0000 0.7481(3) 0.7500 0.0253(13) Uani 1 2 d S T P . .
O21 O -0.0096(2) 0.7485(3) 0.64923(19) 0.0500(14) Uani 1 1 d . . . . .
O3 O 0.25653(16) 0.8159(3) 0.41565(15) 0.0316(11) Uani 1 1 d . . . . .
O22 O 0.0639(2) 0.6757(3) 0.7211(2) 0.0516(14) Uani 1 1 d . . . . .
O1 O 0.2500 0.7500 0.5000 0.0233(13) Uani 1 2 d S T P . .
O7 O 0.22735(16) 0.5480(3) 0.53611(17) 0.0388(12) Uani 1 1 d . . . . .
O16 O 0.0000 0.8903(4) 0.7500 0.050(2) Uani 1 2 d S T P . .
O19 O 0.0000 0.6039(4) 0.7500 0.064(2) Uani 1 2 d S T P . .
O14 O 0.07359(18) 0.8187(4) 0.82163(19) 0.0579(17) Uani 1 1 d . . . . .
O17 O -0.0104(2) 0.8994(3) 0.6426(2) 0.0665(18) Uani 1 1 d . . . . .
O18 O -0.0109(3) 0.5970(4) 0.6413(3) 0.077(2) Uani 1 1 d . . . . .
O13 O 0.0734(2) 0.6773(4) 0.8222(2) 0.0646(18) Uani 1 1 d . . . . .
O15 O 0.1470(2) 0.7460(4) 0.7988(2) 0.076(2) Uani 1 1 d . . . . .
N N 0.1320(2) 0.9793(4) 0.3285(2) 0.0434(16) Uani 1 1 d . . . . .
C2 C 0.0779(3) 0.9720(4) 0.3183(3) 0.0444(19) Uani 1 1 d . . . . .
H2A H 0.0605 0.9542 0.2821 0.053 Uiso 1 1 calc R . . . .
H2B H 0.0649 1.0196 0.3201 0.053 Uiso 1 1 calc R . . . .
N3 N 0.1463(3) 0.4939(4) 0.8349(3) 0.0565(19) Uani 1 1 d . . . . .
C5 C 0.1537(3) 0.9072(4) 0.3226(3) 0.0429(19) Uani 1 1 d . . . . .
H5A H 0.1882 0.9147 0.3282 0.052 Uiso 1 1 calc R . . . .
H5B H 0.1533 0.8758 0.3511 0.052 Uiso 1 1 calc R . . . .
C6 C 0.0659(3) 0.9223(5) 0.3566(3) 0.049(2) Uani 1 1 d . . . . .
H6A H 0.0816 0.8758 0.3584 0.059 Uiso 1 1 calc R . . . .
H6B H 0.0787 0.9431 0.3923 0.059 Uiso 1 1 calc R . . . .
C7 C 0.1622(3) 1.0038(4) 0.3864(3) 0.0457(19) Uani 1 1 d . . . . .
H7A H 0.1591 0.9671 0.4104 0.055 Uiso 1 1 calc R . . . .
H7B H 0.1969 1.0061 0.3917 0.055 Uiso 1 1 calc R . . . .
C8 C 0.1287(3) 0.8682(4) 0.2706(3) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.1269 0.8997 0.2413 0.059 Uiso 1 1 calc R . . . .
H8B H 0.0950 0.8558 0.2659 0.059 Uiso 1 1 calc R . . . .
C9 C 0.1326(4) 0.7553(5) 0.2174(3) 0.067(3) Uani 1 1 d . . . . .
H9A H 0.1301 0.7842 0.1870 0.100 Uiso 1 1 calc GR . . . .
H9B H 0.1000 0.7403 0.2138 0.100 Uiso 1 1 calc GR . . . .
H9C H 0.1527 0.7135 0.2191 0.100 Uiso 1 1 calc GR . . . .
C10 C 0.1868(3) 1.0552(5) 0.2934(4) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.2030 1.0813 0.3268 0.080 Uiso 1 1 calc R . . . .
H10B H 0.2062 1.0122 0.2948 0.080 Uiso 1 1 calc R . . . .
C11 C 0.1996(3) 0.4811(5) 0.8438(3) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.2006 0.4445 0.8186 0.064 Uiso 1 1 calc R . . . .
H11B H 0.2167 0.4617 0.8796 0.064 Uiso 1 1 calc R . . . .
C12 C 0.0104(3) 0.9127(5) 0.3373(3) 0.059(2) Uani 1 1 d . . . . .
H12A H -0.0017 0.8890 0.3026 0.070 Uiso 1 1 calc R . . . .
H12B H -0.0052 0.9598 0.3326 0.070 Uiso 1 1 calc R . . . .
C13 C 0.1346(3) 1.0332(5) 0.2876(3) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.1167 1.0764 0.2899 0.064 Uiso 1 1 calc R . . . .
H13B H 0.1174 1.0129 0.2521 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1265(3) 0.4243(5) 0.8479(3) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.1449 0.4137 0.8856 0.066 Uiso 1 1 calc R . . . .
H14B H 0.1331 0.3857 0.8275 0.066 Uiso 1 1 calc R . . . .
C15 C 0.1851(4) 1.1022(6) 0.2471(4) 0.079(3) Uani 1 1 d . . . . .
H15A H 0.1626 1.1422 0.2432 0.095 Uiso 1 1 calc R . . . .
H15B H 0.1723 1.0742 0.2142 0.095 Uiso 1 1 calc R . . . .
C C 0.1475(3) 1.0760(5) 0.4025(3) 0.056(2) Uani 1 1 d D . . . .
HA H 0.1531 1.1142 0.3810 0.067 Uiso 1 1 calc R . . . .
HB H 0.1125 1.0755 0.3960 0.067 Uiso 1 1 calc R . . . .
C18 C 0.1570(3) 0.8000(5) 0.2692(3) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.1598 0.7701 0.2996 0.075 Uiso 1 1 calc R . . . .
H18B H 0.1904 0.8132 0.2732 0.075 Uiso 1 1 calc R . . . .
C20 C 0.0709(3) 0.4236(6) 0.8367(4) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.0642 0.4598 0.8589 0.077 Uiso 1 1 calc R . . . .
H20B H 0.0521 0.4363 0.7995 0.077 Uiso 1 1 calc R . . . .
N1 N 0.0658(3) 0.7248(4) 0.5601(3) 0.0575(19) Uani 1 1 d . . . . .
C0AA C 0.0951(3) 0.7047(5) 0.6194(3) 0.063(3) Uani 1 1 d . . . . .
H0AA H 0.0815 0.7317 0.6411 0.075 Uiso 1 1 calc R . . . .
H0AB H 0.0899 0.6539 0.6240 0.075 Uiso 1 1 calc R . . . .
C1AA C 0.1411(3) 0.5569(5) 0.8681(3) 0.062(2) Uani 1 1 d . . . . .
H1AC H 0.1518 0.6005 0.8560 0.074 Uiso 1 1 calc R . . . .
H1AD H 0.1062 0.5627 0.8615 0.074 Uiso 1 1 calc R . . . .
C4 C 0.0812(4) 0.6749(5) 0.5243(3) 0.063(3) Uani 1 1 d . . . . .
H4A H 0.0646 0.6909 0.4875 0.075 Uiso 1 1 calc R . . . .
H4B H 0.1167 0.6801 0.5341 0.075 Uiso 1 1 calc R . . . .
C3BA C 0.0699(4) 0.5974(6) 0.5271(4) 0.085(3) Uani 1 1 d . . . . .
H3BA H 0.0357 0.5923 0.5235 0.102 Uiso 1 1 calc R . . . .
H3BB H 0.0913 0.5784 0.5618 0.102 Uiso 1 1 calc R . . . .
C2AA C 0.1156(3) 0.5148(5) 0.7768(3) 0.061(2) Uani 1 1 d . . . . .
H2AA H 0.1288 0.5595 0.7692 0.073 Uiso 1 1 calc R . . . .
H2AB H 0.0817 0.5244 0.7732 0.073 Uiso 1 1 calc R . . . .
C3AA C 0.1140(3) 0.4590(6) 0.7347(3) 0.066(3) Uani 1 1 d . . . . .
H3AA H 0.1047 0.4123 0.7441 0.079 Uiso 1 1 calc R . . . .
H3AB H 0.1466 0.4546 0.7336 0.079 Uiso 1 1 calc R . . . .
C4AA C 0.1779(4) 1.0901(6) 0.4609(3) 0.087(4) Uani 1 1 d D U . . .
H4AA H 0.1724 1.1396 0.4688 0.104 Uiso 1 1 calc R . . C .
H4AB H 0.2129 1.0854 0.4673 0.104 Uiso 1 1 calc R . . C .
C5AA C 0.0803(3) 0.8010(5) 0.5511(4) 0.060(2) Uani 1 1 d . . . . .
H5AA H 0.1160 0.8023 0.5608 0.072 Uiso 1 1 calc R . . . .
H5AB H 0.0645 0.8120 0.5131 0.072 Uiso 1 1 calc R . . . .
C6AA C 0.2279(4) 0.5467(6) 0.8377(4) 0.073(3) Uani 1 1 d . . . . .
H6AA H 0.2110 0.5672 0.8023 0.088 Uiso 1 1 calc R . . . .
H6AB H 0.2287 0.5830 0.8639 0.088 Uiso 1 1 calc R . . . .
C8AA C 0.0116(3) 0.7192(6) 0.5485(4) 0.067(3) Uani 1 1 d . . . . .
H8AA H 0.0037 0.7533 0.5711 0.081 Uiso 1 1 calc R . . . .
H8AB H 0.0048 0.6712 0.5582 0.081 Uiso 1 1 calc R . . . .
C9AA C 0.1702(4) 0.5494(6) 0.9278(4) 0.079(3) Uani 1 1 d . . . . .
H9AA H 0.1572 0.5094 0.9414 0.095 Uiso 1 1 calc R . . . .
H9AB H 0.2048 0.5394 0.9350 0.095 Uiso 1 1 calc R . . . .
C0BA C 0.1496(3) 0.7185(6) 0.6401(4) 0.081(3) Uani 1 1 d D . . . .
H0BA H 0.1555 0.7698 0.6465 0.097 Uiso 1 1 calc R . . D .
H0BB H 0.1617 0.7046 0.6129 0.097 Uiso 1 1 calc R . . D .
C4BA C 0.0756(4) 0.4828(6) 0.6792(4) 0.082(3) Uani 1 1 d . . . . .
H4BA H 0.0426 0.4838 0.6798 0.098 Uiso 1 1 calc R . . . .
H4BB H 0.0835 0.5311 0.6712 0.098 Uiso 1 1 calc R . . . .
C16 C -0.0047(3) 0.8687(7) 0.3753(4) 0.088(4) Uani 1 1 d . . . . .
H16A H -0.0403 0.8651 0.3615 0.132 Uiso 1 1 calc GR . . . .
H16B H 0.0071 0.8918 0.4098 0.132 Uiso 1 1 calc GR . . . .
H16C H 0.0094 0.8212 0.3789 0.132 Uiso 1 1 calc GR . . . .
C1BA C 0.0588(4) 0.2920(7) 0.8121(4) 0.093(4) Uani 1 1 d . . . . .
H1BC H 0.0459 0.3081 0.7756 0.140 Uiso 1 1 calc GR . . . .
H1BD H 0.0404 0.2505 0.8153 0.140 Uiso 1 1 calc GR . . . .
H1BE H 0.0932 0.2794 0.8230 0.140 Uiso 1 1 calc GR . . . .
C19 C 0.0538(4) 0.3518(6) 0.8477(4) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.0193 0.3555 0.8430 0.098 Uiso 1 1 calc R . . . .
H19B H 0.0730 0.3390 0.8849 0.098 Uiso 1 1 calc R . . . .
C2BA C 0.2367(4) 1.1315(7) 0.2556(5) 0.109(5) Uani 1 1 d . . . . .
H2BA H 0.2348 1.1574 0.2243 0.164 Uiso 1 1 calc GR . . . .
H2BB H 0.2596 1.0920 0.2620 0.164 Uiso 1 1 calc GR . . . .
H2BC H 0.2479 1.1633 0.2860 0.164 Uiso 1 1 calc GR . . . .
C1 C 0.1664(5) 0.6182(7) 0.9560(5) 0.097(4) Uani 1 1 d . . . . .
H1A H 0.1808 0.6099 0.9943 0.116 Uiso 1 1 calc R . . . .
H1B H 0.1316 0.6298 0.9459 0.116 Uiso 1 1 calc R . . . .
C5BA C -0.0228(4) 0.7333(7) 0.4906(4) 0.084(3) Uani 1 1 d . . . . .
H5BA H -0.0193 0.6957 0.4675 0.100 Uiso 1 1 calc R . . . .
H5BB H -0.0151 0.7794 0.4787 0.100 Uiso 1 1 calc R . . . .
C3 C 0.0774(5) 0.5545(6) 0.4837(4) 0.092(4) Uani 1 1 d D . . . .
H3A H 0.0558 0.5736 0.4491 0.111 Uiso 1 1 calc R . . . .
H3B H 0.1115 0.5608 0.4871 0.111 Uiso 1 1 calc R . . . .
C5CA C 0.0673(5) 0.4757(6) 0.4853(5) 0.111(4) Uani 1 1 d D . . . .
H5CA H 0.0663 0.4533 0.4529 0.167 Uiso 1 1 calc GR . . . .
H5CB H 0.0359 0.4692 0.4882 0.167 Uiso 1 1 calc GR . . . .
H5CC H 0.0932 0.4541 0.5156 0.167 Uiso 1 1 calc GR . . . .
C6BA C 0.2797(4) 0.5264(7) 0.8458(5) 0.102(4) Uani 1 1 d . . . . .
H6BA H 0.2782 0.4889 0.8203 0.122 Uiso 1 1 calc R . . . .
H6BB H 0.2960 0.5061 0.8814 0.122 Uiso 1 1 calc R . . . .
C8BA C 0.0764(5) 0.4305(7) 0.6361(4) 0.116(5) Uani 1 1 d . . . . .
H8BA H 0.0486 0.4403 0.6032 0.174 Uiso 1 1 calc GR . . . .
H8BB H 0.0742 0.3819 0.6472 0.174 Uiso 1 1 calc GR . . . .
H8BC H 0.1068 0.4365 0.6309 0.174 Uiso 1 1 calc GR . . . .
C9BA C -0.0761(5) 0.7340(10) 0.4891(7) 0.139(6) Uani 1 1 d D . . . .
H9BA H -0.0854 0.7241 0.5175 0.166 Uiso 0.66(19) 1 calc R . . E 1
H9BB H -0.0959 0.6928 0.4812 0.166 Uiso 0.34(19) 1 calc R . . E 2
C2CA C 0.1924(6) 0.6832(10) 0.9434(6) 0.163(7) Uani 1 1 d . . . . .
H2CA H 0.2273 0.6733 0.9549 0.245 Uiso 1 1 calc GR . . . .
H2CB H 0.1877 0.7249 0.9619 0.245 Uiso 1 1 calc GR . . . .
H2CC H 0.1784 0.6920 0.9055 0.245 Uiso 1 1 calc GR . . . .
C3CA C 0.3112(5) 0.5877(9) 0.8397(6) 0.147(7) Uani 1 1 d . . . . .
H3CA H 0.2919 0.6166 0.8093 0.220 Uiso 1 1 calc GR . . . .
H3CB H 0.3395 0.5684 0.8345 0.220 Uiso 1 1 calc GR . . . .
H3CC H 0.3224 0.6170 0.8714 0.220 Uiso 1 1 calc GR . . . .
C6CA C -0.1090(8) 0.7529(11) 0.4348(7) 0.126(7) Uani 0.6667 1 d D . . F 1
H6CA H -0.0984 0.7978 0.4250 0.189 Uiso 0.6667 1 calc GR . . F 1
H6CB H -0.1424 0.7577 0.4328 0.189 Uiso 0.6667 1 calc GR . . F 1
H6CC H -0.1079 0.7157 0.4106 0.189 Uiso 0.6667 1 calc GR . . F 1
C6CB C -0.0940(15) 0.8042(16) 0.5009(17) 0.126(7) Uani 0.3333 1 d D . . F 2
H6CD H -0.0708 0.8221 0.5347 0.189 Uiso 0.3333 1 calc GR . . F 2
H6CE H -0.1259 0.7977 0.5026 0.189 Uiso 0.3333 1 calc GR . . F 2
H6CF H -0.0968 0.8381 0.4731 0.189 Uiso 0.3333 1 calc GR . . F 2
C1A C 0.0669(4) 0.8592(6) 0.5818(4) 0.078(3) Uani 1 1 d . . . . .
H1AA H 0.0841 0.8519 0.6201 0.094 Uiso 1 1 calc R . . . .
H1AB H 0.0314 0.8596 0.5729 0.094 Uiso 1 1 calc R . . . .
C1B C 0.0841(5) 0.9324(7) 0.5639(8) 0.148(7) Uani 1 1 d . . . . .
H1BA H 0.1200 0.9328 0.5757 0.178 Uiso 1 1 calc R . . . .
H1BB H 0.0697 0.9360 0.5251 0.178 Uiso 1 1 calc R . . . .
C1C C 0.1916(5) 0.6019(8) 0.6786(6) 0.160(7) Uani 1 1 d D . . G 1
H1CA H 0.1615 0.5809 0.6532 0.241 Uiso 1 1 calc GR . . G 1
H1CB H 0.2046 0.5719 0.7099 0.241 Uiso 1 1 calc GR . . G 1
H1CC H 0.2156 0.6057 0.6627 0.241 Uiso 1 1 calc GR . . G 1
C1D C 0.0687(9) 0.9927(11) 0.5864(13) 0.315(19) Uani 1 1 d . . . . .
H1DA H 0.0761 1.0366 0.5723 0.472 Uiso 1 1 calc GR . . . .
H1DB H 0.0861 0.9923 0.6247 0.472 Uiso 1 1 calc GR . . . .
H1DC H 0.0335 0.9899 0.5775 0.472 Uiso 1 1 calc GR . . . .
C17 C 0.1806(5) 0.6759(6) 0.6942(4) 0.090(4) Uani 1 1 d D . . G 1
H17A H 0.2113 0.7011 0.7144 0.108 Uiso 1 1 calc R . . G 1
H17B H 0.1614 0.6721 0.7162 0.108 Uiso 1 1 calc R . . G 1
V22 V -0.00505(3) 0.66016(4) 0.68816(3) 0.0419(3) Uani 0.225(8) 1 d . . . B 5
C1F C 0.1667(7) 1.0408(8) 0.4991(5) 0.176(8) Uani 1 1 d D . . H 1
H1FA H 0.1314 1.0374 0.4886 0.264 Uiso 1 1 calc GR . . H 1
H1FB H 0.1817 1.0599 0.5348 0.264 Uiso 1 1 calc GR . . H 1
H1FC H 0.1800 0.9936 0.4981 0.264 Uiso 1 1 calc GR . . H 1
V39 V 0.23534(2) 0.63396(3) 0.52189(2) 0.0297(2) Uani 0.106(8) 1 d . . . A 14
V60 V 0.24675(2) 0.70956(4) 0.41817(2) 0.0301(2) Uani 0.096(8) 1 d . . . A 10
V42 V -0.00464(3) 0.83560(4) 0.68821(3) 0.0371(3) Uani 0.205(8) 1 d . . . B 4
V4 V 0.08528(3) 0.74757(4) 0.77884(3) 0.0386(3) Uani 0.190(8) 1 d . . . B 8
V18 V 0.16615(2) 0.77110(4) 0.46269(3) 0.0293(3) Uani 0.296(8) 1 d . . . A 12
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'
V V 0.3005 0.5294 '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
O10 Mo1 O9 89.27(19) . .
O10 Mo1 O5 90.56(19) . .
O10 Mo1 O3 154.39(17) . .
O10 Mo1 O1 78.29(13) . .
O9 Mo1 O3 84.15(19) . .
O9 Mo1 O1 76.93(12) . .
O5 Mo1 O9 153.28(18) . .
O5 Mo1 O3 84.55(19) . .
O5 Mo1 O1 76.88(12) . .
O4 Mo1 O10 104.0(2) . .
O4 Mo1 O9 102.7(2) . .
O4 Mo1 O5 103.2(2) . .
O4 Mo1 O3 101.6(2) . .
O4 Mo1 O1 177.72(18) . .
O3 Mo1 O1 76.12(11) . .
O10 Mo2 O1 75.70(13) . .
O6 Mo2 O10 82.42(17) . .
O6 Mo2 O1 75.64(13) . .
O11 Mo2 O10 86.05(18) . .
O11 Mo2 O6 153.16(19) . .
O11 Mo2 O3 92.7(2) . 7_566
O11 Mo2 O1 78.06(14) . .
O3 Mo2 O10 153.78(19) 7_566 .
O3 Mo2 O6 87.20(18) 7_566 .
O3 Mo2 O1 78.42(14) 7_566 .
O7 Mo2 O10 101.5(2) . .
O7 Mo2 O6 101.7(2) . .
O7 Mo2 O11 104.3(2) . .
O7 Mo2 O3 104.1(2) . 7_566
O7 Mo2 O1 176.29(17) . .
O9 Mo3 O11 85.45(19) . .
O9 Mo3 O5 153.70(18) . 7_566
O9 Mo3 O1 77.39(13) . .
O6 Mo3 O9 89.80(19) 7_566 .
O6 Mo3 O11 154.82(18) 7_566 .
O6 Mo3 O5 89.17(19) 7_566 7_566
O6 Mo3 O1 78.36(13) 7_566 .
O11 Mo3 O1 76.47(12) . .
O8 Mo3 O9 103.9(2) . .
O8 Mo3 O6 104.4(2) . 7_566
O8 Mo3 O11 100.8(2) . .
O8 Mo3 O5 101.8(2) . 7_566
O8 Mo3 O1 176.93(17) . .
O5 Mo3 O11 84.39(19) 7_566 .
O5 Mo3 O1 76.67(12) 7_566 .
O20 Mo4 O2 78.02(14) . .
O20 Mo4 O21 87.9(2) . .
O20 Mo4 O16 88.32(15) . .
O20 Mo4 O14 153.5(2) . 2_556
O21 Mo4 O2 77.09(18) . .
O21 Mo4 O16 153.8(2) . .
O21 Mo4 O14 86.5(3) . 2_556
O16 Mo4 O2 76.8(2) . .
O16 Mo4 O14 85.39(17) . 2_556
O14 Mo4 O2 75.46(16) 2_556 .
O17 Mo4 O20 104.2(3) . .
O17 Mo4 O2 177.8(2) . .
O17 Mo4 O21 103.0(3) . .
O17 Mo4 O16 103.0(3) . .
O17 Mo4 O14 102.3(3) . 2_556
O20 Mo5 O2 76.52(17) . .
O20 Mo5 O22 85.6(2) . .
O22 Mo5 O2 76.61(19) . .
O14 Mo5 O20 86.5(2) . .
O14 Mo5 O2 76.78(18) . .
O14 Mo5 O22 153.3(2) . .
O14 Mo5 O13 88.6(3) . .
O13 Mo5 O20 153.4(2) . .
O13 Mo5 O2 76.90(19) . .
O13 Mo5 O22 87.1(3) . .
O15 Mo5 O20 103.3(3) . .
O15 Mo5 O2 178.8(3) . .
O15 Mo5 O22 102.2(3) . .
O15 Mo5 O14 104.4(3) . .
O15 Mo5 O13 103.2(3) . .
O21 Mo6 O2 76.64(18) . .
O21 Mo6 O19 154.4(2) . .
O21 Mo6 O13 86.3(3) . 2_556
O22 Mo6 O2 78.14(15) . .
O22 Mo6 O21 87.8(2) . .
O22 Mo6 O19 88.11(16) . .
O22 Mo6 O13 154.0(2) . 2_556
O19 Mo6 O2 77.8(2) . .
O19 Mo6 O13 86.4(2) . 2_556
O18 Mo6 O2 177.8(3) . .
O18 Mo6 O21 102.2(3) . .
O18 Mo6 O22 103.8(3) . .
O18 Mo6 O19 103.3(3) . .
O18 Mo6 O13 102.2(3) . 2_556
O13 Mo6 O2 75.89(16) 2_556 .
Mo4 O2 Mo4 90.2(2) . 2_556
Mo5 O2 Mo5 179.5(3) . 2_556
Mo6 O2 Mo6 89.9(2) . 2_556
V22 O2 V22 89.9(2) . 2_556
V42 O2 V42 90.2(2) . 2_556
V4 O2 V4 179.5(3) . 2_556
Mo1 O1 Mo1 180.0 . 7_566
Mo2 O1 Mo2 180.0 . 7_566
Mo3 O1 Mo3 180.0 7_566 .
V39 O1 V39 180.0 . 7_566
V60 O1 V60 180.0 . 7_566
V18 O1 V18 180.0 7_566 .
Mo4 O16 Mo4 116.2(4) . 2_556
V42 O16 V42 116.2(4) . 2_556
Mo6 O19 Mo6 114.6(4) . 2_556
V22 O19 V22 114.6(4) . 2_556
C2 N C5 110.8(6) . .
C2 N C7 110.8(5) . .
C2 N C13 106.0(5) . .
C5 N C7 105.8(5) . .
C5 N C13 111.2(6) . .
C13 N C7 112.3(6) . .
N C2 H2A 108.3 . .
N C2 H2B 108.3 . .
N C2 C6 115.9(5) . .
H2A C2 H2B 107.4 . .
C6 C2 H2A 108.3 . .
C6 C2 H2B 108.3 . .
C11 N3 C14 107.2(6) . .
C11 N3 C1AA 111.5(7) . .
C11 N3 C2AA 111.1(6) . .
C14 N3 C1AA 112.4(7) . .
C14 N3 C2AA 109.6(7) . .
C1AA N3 C2AA 105.1(6) . .
N C5 H5A 108.0 . .
N C5 H5B 108.0 . .
H5A C5 H5B 107.3 . .
C8 C5 N 117.1(6) . .
C8 C5 H5A 108.0 . .
C8 C5 H5B 108.0 . .
C2 C6 H6A 109.7 . .
C2 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C12 C6 C2 109.8(6) . .
C12 C6 H6A 109.7 . .
C12 C6 H6B 109.7 . .
N C7 H7A 108.3 . .
N C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
C C7 N 116.1(6) . .
C C7 H7A 108.3 . .
C C7 H7B 108.3 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
C5 C8 C18 110.9(6) . .
H8A C8 H8B 108.1 . .
C18 C8 H8A 109.5 . .
C18 C8 H8B 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C18 C9 H9A 109.5 . .
C18 C9 H9B 109.5 . .
C18 C9 H9C 109.5 . .
H10A C10 H10B 108.0 . .
C13 C10 H10A 109.4 . .
C13 C10 H10B 109.4 . .
C15 C10 H10A 109.4 . .
C15 C10 H10B 109.4 . .
C15 C10 C13 111.2(7) . .
N3 C11 H11A 108.4 . .
N3 C11 H11B 108.4 . .
N3 C11 C6AA 115.6(7) . .
H11A C11 H11B 107.4 . .
C6AA C11 H11A 108.4 . .
C6AA C11 H11B 108.4 . .
C6 C12 H12A 109.0 . .
C6 C12 H12B 109.0 . .
C6 C12 C16 112.9(7) . .
H12A C12 H12B 107.8 . .
C16 C12 H12A 109.0 . .
C16 C12 H12B 109.0 . .
N C13 C10 115.7(6) . .
N C13 H13A 108.3 . .
N C13 H13B 108.3 . .
C10 C13 H13A 108.3 . .
C10 C13 H13B 108.3 . .
H13A C13 H13B 107.4 . .
N3 C14 H14A 108.3 . .
N3 C14 H14B 108.3 . .
N3 C14 C20 115.7(7) . .
H14A C14 H14B 107.4 . .
C20 C14 H14A 108.3 . .
C20 C14 H14B 108.3 . .
C10 C15 H15A 109.3 . .
C10 C15 H15B 109.3 . .
C10 C15 C2BA 111.6(9) . .
H15A C15 H15B 108.0 . .
C2BA C15 H15A 109.3 . .
C2BA C15 H15B 109.3 . .
C7 C HA 109.7 . .
C7 C HB 109.7 . .
HA C HB 108.2 . .
C4AA C C7 109.8(7) . .
C4AA C HA 109.7 . .
C4AA C HB 109.7 . .
C8 C18 C9 114.1(7) . .
C8 C18 H18A 108.7 . .
C8 C18 H18B 108.7 . .
C9 C18 H18A 108.7 . .
C9 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C14 C20 H20A 109.1 . .
C14 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C19 C20 C14 112.3(8) . .
C19 C20 H20A 109.1 . .
C19 C20 H20B 109.1 . .
C4 N1 C0AA 109.6(7) . .
C5AA N1 C0AA 108.4(7) . .
C5AA N1 C4 106.7(6) . .
C8AA N1 C0AA 108.3(6) . .
C8AA N1 C4 112.1(7) . .
C8AA N1 C5AA 111.7(7) . .
N1 C0AA H0AA 108.5 . .
N1 C0AA H0AB 108.5 . .
H0AA C0AA H0AB 107.5 . .
C0BA C0AA N1 115.3(7) . .
C0BA C0AA H0AA 108.5 . .
C0BA C0AA H0AB 108.5 . .
N3 C1AA H1AC 108.6 . .
N3 C1AA H1AD 108.6 . .
H1AC C1AA H1AD 107.5 . .
C9AA C1AA N3 114.8(7) . .
C9AA C1AA H1AC 108.6 . .
C9AA C1AA H1AD 108.6 . .
N1 C4 H4A 108.5 . .
N1 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
C3BA C4 N1 115.2(7) . .
C3BA C4 H4A 108.5 . .
C3BA C4 H4B 108.5 . .
C4 C3BA H3BA 109.3 . .
C4 C3BA H3BB 109.3 . .
C4 C3BA C3 111.7(7) . .
H3BA C3BA H3BB 107.9 . .
C3 C3BA H3BA 109.3 . .
C3 C3BA H3BB 109.3 . .
N3 C2AA H2AA 108.4 . .
N3 C2AA H2AB 108.4 . .
N3 C2AA C3AA 115.6(7) . .
H2AA C2AA H2AB 107.4 . .
C3AA C2AA H2AA 108.4 . .
C3AA C2AA H2AB 108.4 . .
C2AA C3AA H3AA 109.8 . .
C2AA C3AA H3AB 109.8 . .
C2AA C3AA C4BA 109.4(8) . .
H3AA C3AA H3AB 108.2 . .
C4BA C3AA H3AA 109.8 . .
C4BA C3AA H3AB 109.8 . .
C C4AA H4AA 108.6 . .
C C4AA H4AB 108.6 . .
C C4AA C1F 114.8(9) . .
H4AA C4AA H4AB 107.5 . .
C1F C4AA H4AA 108.6 . .
C1F C4AA H4AB 108.6 . .
N1 C5AA H5AA 108.5 . .
N1 C5AA H5AB 108.5 . .
H5AA C5AA H5AB 107.5 . .
C1A C5AA N1 115.2(7) . .
C1A C5AA H5AA 108.5 . .
C1A C5AA H5AB 108.5 . .
C11 C6AA H6AA 109.6 . .
C11 C6AA H6AB 109.6 . .
H6AA C6AA H6AB 108.1 . .
C6BA C6AA C11 110.4(9) . .
C6BA C6AA H6AA 109.6 . .
C6BA C6AA H6AB 109.6 . .
N1 C8AA H8AA 108.5 . .
N1 C8AA H8AB 108.5 . .
N1 C8AA C5BA 115.1(7) . .
H8AA C8AA H8AB 107.5 . .
C5BA C8AA H8AA 108.5 . .
C5BA C8AA H8AB 108.5 . .
C1AA C9AA H9AA 109.7 . .
C1AA C9AA H9AB 109.7 . .
H9AA C9AA H9AB 108.2 . .
C1 C9AA C1AA 109.9(8) . .
C1 C9AA H9AA 109.7 . .
C1 C9AA H9AB 109.7 . .
C0AA C0BA H0BA 108.9 . .
C0AA C0BA H0BB 108.9 . .
C0AA C0BA C17 113.5(9) . .
H0BA C0BA H0BB 107.7 . .
C17 C0BA H0BA 108.9 . .
C17 C0BA H0BB 108.9 . .
C3AA C4BA H4BA 109.7 . .
C3AA C4BA H4BB 109.7 . .
H4BA C4BA H4BB 108.2 . .
C8BA C4BA C3AA 110.0(9) . .
C8BA C4BA H4BA 109.7 . .
C8BA C4BA H4BB 109.7 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
H1BC C1BA H1BD 109.5 . .
H1BC C1BA H1BE 109.5 . .
H1BD C1BA H1BE 109.5 . .
C19 C1BA H1BC 109.5 . .
C19 C1BA H1BD 109.5 . .
C19 C1BA H1BE 109.5 . .
C20 C19 C1BA 113.7(9) . .
C20 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
C1BA C19 H19A 108.8 . .
C1BA C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C15 C2BA H2BA 109.5 . .
C15 C2BA H2BB 109.5 . .
C15 C2BA H2BC 109.5 . .
H2BA C2BA H2BB 109.5 . .
H2BA C2BA H2BC 109.5 . .
H2BB C2BA H2BC 109.5 . .
C9AA C1 H1A 108.7 . .
C9AA C1 H1B 108.7 . .
C9AA C1 C2CA 114.2(11) . .
H1A C1 H1B 107.6 . .
C2CA C1 H1A 108.7 . .
C2CA C1 H1B 108.7 . .
C8AA C5BA H5BA 110.5 . .
C8AA C5BA H5BB 110.5 . .
C8AA C5BA C9BA 106.4(9) . .
H5BA C5BA H5BB 108.6 . .
C9BA C5BA H5BA 110.5 . .
C9BA C5BA H5BB 110.5 . .
C3BA C3 H3A 108.8 . .
C3BA C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C5CA C3 C3BA 113.8(9) . .
C5CA C3 H3A 108.8 . .
C5CA C3 H3B 108.8 . .
C3 C5CA H5CA 109.5 . .
C3 C5CA H5CB 109.5 . .
C3 C5CA H5CC 109.5 . .
H5CA C5CA H5CB 109.5 . .
H5CA C5CA H5CC 109.5 . .
H5CB C5CA H5CC 109.5 . .
C6AA C6BA H6BA 108.5 . .
C6AA C6BA H6BB 108.5 . .
C6AA C6BA C3CA 115.0(12) . .
H6BA C6BA H6BB 107.5 . .
C3CA C6BA H6BA 108.5 . .
C3CA C6BA H6BB 108.5 . .
C4BA C8BA H8BA 109.5 . .
C4BA C8BA H8BB 109.5 . .
C4BA C8BA H8BC 109.5 . .
H8BA C8BA H8BB 109.5 . .
H8BA C8BA H8BC 109.5 . .
H8BB C8BA H8BC 109.5 . .
C5BA C9BA H9BA 126.6 . .
C5BA C9BA H9BB 122.0 . .
C6CA C9BA C5BA 106.8(15) . .
C6CA C9BA H9BA 126.6 . .
C6CB C9BA C5BA 116(2) . .
C6CB C9BA H9BB 122.0 . .
C1 C2CA H2CA 109.5 . .
C1 C2CA H2CB 109.5 . .
C1 C2CA H2CC 109.5 . .
H2CA C2CA H2CB 109.5 . .
H2CA C2CA H2CC 109.5 . .
H2CB C2CA H2CC 109.5 . .
C6BA C3CA H3CA 109.5 . .
C6BA C3CA H3CB 109.5 . .
C6BA C3CA H3CC 109.5 . .
H3CA C3CA H3CB 109.5 . .
H3CA C3CA H3CC 109.5 . .
H3CB C3CA H3CC 109.5 . .
C9BA C6CA H6CA 109.5 . .
C9BA C6CA H6CB 109.5 . .
C9BA C6CA H6CC 109.5 . .
H6CA C6CA H6CB 109.5 . .
H6CA C6CA H6CC 109.5 . .
H6CB C6CA H6CC 109.5 . .
C9BA C6CB H6CD 109.5 . .
C9BA C6CB H6CE 109.5 . .
C9BA C6CB H6CF 109.5 . .
H6CD C6CB H6CE 109.5 . .
H6CD C6CB H6CF 109.5 . .
H6CE C6CB H6CF 109.5 . .
C5AA C1A H1AA 110.7 . .
C5AA C1A H1AB 110.7 . .
C5AA C1A C1B 105.2(9) . .
H1AA C1A H1AB 108.8 . .
C1B C1A H1AA 110.7 . .
C1B C1A H1AB 110.7 . .
C1A C1B H1BA 109.6 . .
C1A C1B H1BB 109.6 . .
H1BA C1B H1BB 108.1 . .
C1D C1B C1A 110.4(14) . .
C1D C1B H1BA 109.6 . .
C1D C1B H1BB 109.6 . .
H1CA C1C H1CB 109.5 . .
H1CA C1C H1CC 109.5 . .
H1CB C1C H1CC 109.5 . .
C17 C1C H1CA 109.5 . .
C17 C1C H1CB 109.5 . .
C17 C1C H1CC 109.5 . .
C1B C1D H1DA 109.5 . .
C1B C1D H1DB 109.5 . .
C1B C1D H1DC 109.5 . .
H1DA C1D H1DB 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
C0BA C17 H17A 110.2 . .
C0BA C17 H17B 110.2 . .
C1C C17 C0BA 107.4(9) . .
C1C C17 H17A 110.2 . .
C1C C17 H17B 110.2 . .
H17A C17 H17B 108.5 . .
O21 V22 O2 76.64(18) . .
O21 V22 O19 154.4(2) . .
O21 V22 O13 86.3(3) . 2_556
O22 V22 O2 78.14(15) . .
O22 V22 O21 87.8(2) . .
O22 V22 O19 88.11(16) . .
O22 V22 O13 154.0(2) . 2_556
O19 V22 O2 77.8(2) . .
O19 V22 O13 86.4(2) . 2_556
O18 V22 O2 177.8(3) . .
O18 V22 O21 102.2(3) . .
O18 V22 O22 103.8(3) . .
O18 V22 O19 103.3(3) . .
O18 V22 O13 102.2(3) . 2_556
O13 V22 O2 75.89(16) 2_556 .
C4AA C1F H1FA 109.5 . .
C4AA C1F H1FB 109.5 . .
C4AA C1F H1FC 109.5 . .
H1FA C1F H1FB 109.5 . .
H1FA C1F H1FC 109.5 . .
H1FB C1F H1FC 109.5 . .
O10 V39 O1 75.70(13) . .
O6 V39 O10 82.42(17) . .
O6 V39 O1 75.64(13) . .
O11 V39 O10 86.05(18) . .
O11 V39 O6 153.16(19) . .
O11 V39 O3 92.7(2) . 7_566
O11 V39 O1 78.06(14) . .
O3 V39 O10 153.78(19) 7_566 .
O3 V39 O6 87.20(18) 7_566 .
O3 V39 O1 78.42(14) 7_566 .
O7 V39 O10 101.5(2) . .
O7 V39 O6 101.7(2) . .
O7 V39 O11 104.3(2) . .
O7 V39 O3 104.1(2) . 7_566
O7 V39 O1 176.29(17) . .
O10 V60 O9 89.27(19) . .
O10 V60 O5 90.56(19) . .
O10 V60 O3 154.39(17) . .
O10 V60 O1 78.29(13) . .
O9 V60 O3 84.15(19) . .
O9 V60 O1 76.93(12) . .
O5 V60 O9 153.28(18) . .
O5 V60 O3 84.55(19) . .
O5 V60 O1 76.88(12) . .
O4 V60 O10 104.0(2) . .
O4 V60 O9 102.7(2) . .
O4 V60 O5 103.2(2) . .
O4 V60 O3 101.6(2) . .
O4 V60 O1 177.72(18) . .
O3 V60 O1 76.12(11) . .
O20 V42 O2 78.02(14) . .
O20 V42 O21 87.9(2) . .
O20 V42 O16 88.32(15) . .
O20 V42 O14 153.5(2) . 2_556
O21 V42 O2 77.09(18) . .
O21 V42 O16 153.8(2) . .
O21 V42 O14 86.5(3) . 2_556
O16 V42 O2 76.8(2) . .
O16 V42 O14 85.39(17) . 2_556
O14 V42 O2 75.46(16) 2_556 .
O17 V42 O20 104.2(3) . .
O17 V42 O2 177.8(2) . .
O17 V42 O21 103.0(3) . .
O17 V42 O16 103.0(3) . .
O17 V42 O14 102.3(3) . 2_556
O20 V4 O2 76.52(17) . .
O20 V4 O22 85.6(2) . .
O22 V4 O2 76.61(19) . .
O14 V4 O20 86.5(2) . .
O14 V4 O2 76.78(18) . .
O14 V4 O22 153.3(2) . .
O14 V4 O13 88.6(3) . .
O13 V4 O20 153.4(2) . .
O13 V4 O2 76.90(19) . .
O13 V4 O22 87.1(3) . .
O15 V4 O20 103.3(3) . .
O15 V4 O2 178.8(3) . .
O15 V4 O22 102.2(3) . .
O15 V4 O14 104.4(3) . .
O15 V4 O13 103.2(3) . .
O9 V18 O11 85.45(19) . .
O9 V18 O5 153.70(18) . 7_566
O9 V18 O1 77.39(13) . .
O6 V18 O9 89.80(19) 7_566 .
O6 V18 O11 154.82(18) 7_566 .
O6 V18 O5 89.17(19) 7_566 7_566
O6 V18 O1 78.36(13) 7_566 .
O11 V18 O1 76.47(12) . .
O8 V18 O9 103.9(2) . .
O8 V18 O6 104.4(2) . 7_566
O8 V18 O11 100.8(2) . .
O8 V18 O5 101.8(2) . 7_566
O8 V18 O1 176.93(17) . .
O5 V18 O11 84.39(19) 7_566 .
O5 V18 O1 76.67(12) 7_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O10 1.867(4) .
Mo1 O9 1.915(4) .
Mo1 O5 1.903(4) .
Mo1 O4 1.677(4) .
Mo1 O3 1.995(5) .
Mo1 O1 2.3088(6) .
Mo2 O10 1.998(4) .
Mo2 O6 1.980(4) .
Mo2 O11 1.864(4) .
Mo2 O3 1.864(4) 7_566
Mo2 O1 2.3146(6) .
Mo2 O7 1.676(5) .
Mo3 O9 1.917(4) .
Mo3 O6 1.868(4) 7_566
Mo3 O11 1.982(5) .
Mo3 O8 1.656(4) .
Mo3 O5 1.941(4) 7_566
Mo3 O1 2.2889(7) .
Mo4 O20 1.881(5) .
Mo4 O2 2.297(4) .
Mo4 O21 1.904(5) .
Mo4 O16 1.917(4) .
Mo4 O14 1.952(5) 2_556
Mo4 O17 1.671(5) .
Mo5 O20 1.955(5) .
Mo5 O2 2.3013(7) .
Mo5 O22 1.961(6) .
Mo5 O14 1.874(6) .
Mo5 O13 1.875(6) .
Mo5 O15 1.669(6) .
Mo6 O2 2.301(4) .
Mo6 O21 1.924(5) .
Mo6 O22 1.880(6) .
Mo6 O19 1.931(4) .
Mo6 O18 1.685(6) .
Mo6 O13 1.931(5) 2_556
O10 V39 1.998(4) .
O10 V60 1.867(4) .
O9 V60 1.915(4) .
O9 V18 1.917(4) .
O6 Mo3 1.868(4) 7_566
O6 V39 1.980(4) .
O6 V18 1.868(4) 7_566
O11 V39 1.864(4) .
O11 V18 1.982(5) .
O8 V18 1.656(4) .
O5 Mo3 1.941(4) 7_566
O5 V60 1.903(4) .
O5 V18 1.941(4) 7_566
O20 V42 1.881(5) .
O20 V4 1.955(5) .
O4 V60 1.677(4) .
O2 Mo4 2.297(4) 2_556
O2 Mo5 2.3013(7) 2_556
O2 Mo6 2.301(4) 2_556
O2 V22 2.301(4) 2_556
O2 V22 2.301(4) .
O2 V42 2.297(4) 2_556
O2 V42 2.297(4) .
O2 V4 2.3013(7) 2_556
O2 V4 2.3013(7) .
O21 V22 1.924(5) .
O21 V42 1.904(5) .
O3 Mo2 1.864(4) 7_566
O3 V39 1.864(4) 7_566
O3 V60 1.995(5) .
O22 V22 1.880(6) .
O22 V4 1.961(6) .
O1 Mo1 2.3089(6) 7_566
O1 Mo2 2.3147(6) 7_566
O1 Mo3 2.2888(7) 7_566
O1 V39 2.3146(6) .
O1 V39 2.3147(6) 7_566
O1 V60 2.3089(6) 7_566
O1 V60 2.3088(6) .
O1 V18 2.2888(7) 7_566
O1 V18 2.2889(7) .
O7 V39 1.676(5) .
O16 Mo4 1.917(4) 2_556
O16 V42 1.917(4) 2_556
O16 V42 1.917(4) .
O19 Mo6 1.931(4) 2_556
O19 V22 1.931(4) .
O19 V22 1.931(4) 2_556
O14 Mo4 1.952(5) 2_556
O14 V42 1.952(5) 2_556
O14 V4 1.874(6) .
O17 V42 1.671(5) .
O18 V22 1.685(6) .
O13 Mo6 1.931(5) 2_556
O13 V22 1.931(5) 2_556
O13 V4 1.875(6) .
O15 V4 1.669(6) .
N C2 1.501(9) .
N C5 1.514(9) .
N C7 1.536(9) .
N C13 1.516(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C6 1.529(10) .
N3 C11 1.500(9) .
N3 C14 1.511(11) .
N3 C1AA 1.519(11) .
N3 C2AA 1.525(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C8 1.496(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C12 1.505(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C 1.520(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C18 1.519(11) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C9 C18 1.544(12) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C13 1.525(11) .
C10 C15 1.514(11) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C6AA 1.515(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C16 1.511(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C20 1.532(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C2BA 1.532(14) .
C HA 0.9700 .
C HB 0.9700 .
C C4AA 1.504(11) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C19 1.492(13) .
N1 C0AA 1.541(10) .
N1 C4 1.530(10) .
N1 C5AA 1.523(11) .
N1 C8AA 1.494(10) .
C0AA H0AA 0.9700 .
C0AA H0AB 0.9700 .
C0AA C0BA 1.489(12) .
C1AA H1AC 0.9700 .
C1AA H1AD 0.9700 .
C1AA C9AA 1.512(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C3BA 1.481(13) .
C3BA H3BA 0.9700 .
C3BA H3BB 0.9700 .
C3BA C3 1.505(12) .
C2AA H2AA 0.9700 .
C2AA H2AB 0.9700 .
C2AA C3AA 1.528(12) .
C3AA H3AA 0.9700 .
C3AA H3AB 0.9700 .
C3AA C4BA 1.547(12) .
C4AA H4AA 0.9700 .
C4AA H4AB 0.9700 .
C4AA C1F 1.511(13) .
C5AA H5AA 0.9700 .
C5AA H5AB 0.9700 .
C5AA C1A 1.505(12) .
C6AA H6AA 0.9700 .
C6AA H6AB 0.9700 .
C6AA C6BA 1.490(13) .
C8AA H8AA 0.9700 .
C8AA H8AB 0.9700 .
C8AA C5BA 1.518(13) .
C9AA H9AA 0.9700 .
C9AA H9AB 0.9700 .
C9AA C1 1.512(14) .
C0BA H0BA 0.9700 .
C0BA H0BB 0.9700 .
C0BA C17 1.597(11) .
C4BA H4BA 0.9700 .
C4BA H4BB 0.9700 .
C4BA C8BA 1.526(14) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C1BA H1BC 0.9600 .
C1BA H1BD 0.9600 .
C1BA H1BE 0.9600 .
C1BA C19 1.513(14) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C2BA H2BA 0.9600 .
C2BA H2BB 0.9600 .
C2BA H2BC 0.9600 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2CA 1.530(19) .
C5BA H5BA 0.9700 .
C5BA H5BB 0.9700 .
C5BA C9BA 1.541(15) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C5CA 1.493(12) .
C5CA H5CA 0.9600 .
C5CA H5CB 0.9600 .
C5CA H5CC 0.9600 .
C6BA H6BA 0.9700 .
C6BA H6BB 0.9700 .
C6BA C3CA 1.513(15) .
C8BA H8BA 0.9600 .
C8BA H8BB 0.9600 .
C8BA H8BC 0.9600 .
C9BA H9BA 0.9300 .
C9BA H9BB 0.9300 .
C9BA C6CA 1.451(12) .
C9BA C6CB 1.483(14) .
C2CA H2CA 0.9600 .
C2CA H2CB 0.9600 .
C2CA H2CC 0.9600 .
C3CA H3CA 0.9600 .
C3CA H3CB 0.9600 .
C3CA H3CC 0.9600 .
C6CA H6CA 0.9600 .
C6CA H6CB 0.9600 .
C6CA H6CC 0.9600 .
C6CB H6CD 0.9600 .
C6CB H6CE 0.9600 .
C6CB H6CF 0.9600 .
C1A H1AA 0.9700 .
C1A H1AB 0.9700 .
C1A C1B 1.586(16) .
C1B H1BA 0.9700 .
C1B H1BB 0.9700 .
C1B C1D 1.43(2) .
C1C H1CA 0.9600 .
C1C H1CB 0.9600 .
C1C H1CC 0.9600 .
C1C C17 1.506(11) .
C1D H1DA 0.9600 .
C1D H1DB 0.9600 .
C1D H1DC 0.9600 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
V22 O13 1.931(5) 2_556
C1F H1FA 0.9600 .
C1F H1FB 0.9600 .
C1F H1FC 0.9600 .
V39 O3 1.864(4) 7_566
V42 O14 1.952(5) 2_556
V18 O6 1.868(4) 7_566
V18 O5 1.941(4) 7_566
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
N C2 C6 C12 -172.6(7)
N C5 C8 C18 175.5(7)
N C7 C C4AA 176.3(7)
C2 N C5 C8 55.8(8)
C2 N C7 C -60.1(9)
C2 N C13 C10 174.4(7)
C2 C6 C12 C16 -175.6(8)
N3 C11 C6AA C6BA -178.2(8)
N3 C14 C20 C19 176.7(8)
N3 C1AA C9AA C1 174.2(9)
N3 C2AA C3AA C4BA 171.8(8)
C5 N C2 C6 61.8(8)
C5 N C7 C 179.8(7)
C5 N C13 C10 -65.1(9)
C5 C8 C18 C9 178.1(7)
C7 N C2 C6 -55.3(8)
C7 N C5 C8 176.0(7)
C7 N C13 C10 53.2(9)
C7 C C4AA C1F -68.2(12)
C11 N3 C14 C20 -174.8(7)
C11 N3 C1AA C9AA -57.5(10)
C11 N3 C2AA C3AA 60.3(10)
C11 C6AA C6BA C3CA 178.9(10)
C13 N C2 C6 -177.4(7)
C13 N C5 C8 -61.8(9)
C13 N C7 C 58.3(9)
C13 C10 C15 C2BA 173.6(9)
C14 N3 C11 C6AA -174.6(7)
C14 N3 C1AA C9AA 62.9(10)
C14 N3 C2AA C3AA -58.0(9)
C14 C20 C19 C1BA -63.4(11)
C15 C10 C13 N 173.5(8)
N1 C0AA C0BA C17 -162.1(8)
N1 C4 C3BA C3 169.5(9)
N1 C5AA C1A C1B -178.0(9)
N1 C8AA C5BA C9BA -173.3(11)
C0AA N1 C4 C3BA 63.1(10)
C0AA N1 C5AA C1A -63.7(9)
C0AA N1 C8AA C5BA -176.8(9)
C0AA C0BA C17 C1C 85.7(12)
C1AA N3 C11 C6AA -51.2(9)
C1AA N3 C14 C20 62.3(9)
C1AA N3 C2AA C3AA -179.0(8)
C1AA C9AA C1 C2CA -67.3(14)
C4 N1 C0AA C0BA 66.6(10)
C4 N1 C5AA C1A 178.3(8)
C4 N1 C8AA C5BA -55.8(11)
C4 C3BA C3 C5CA 179.1(11)
C2AA N3 C11 C6AA 65.7(10)
C2AA N3 C14 C20 -54.2(9)
C2AA N3 C1AA C9AA -178.0(8)
C2AA C3AA C4BA C8BA 175.8(9)
C5AA N1 C0AA C0BA -49.5(10)
C5AA N1 C4 C3BA -179.7(9)
C5AA N1 C8AA C5BA 63.9(11)
C5AA C1A C1B C1D 174.2(17)
C8AA N1 C0AA C0BA -170.8(8)
C8AA N1 C4 C3BA -57.1(11)
C8AA N1 C5AA C1A 55.4(10)
C8AA C5BA C9BA C6CA 175.7(14)
C8AA C5BA C9BA C6CB 87(2)
