#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/97/7019724.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_7019724
loop_
_publ_author_name
'Tucher, Johannes'
'Wu, Yanlin'
'Nye, Leanne C.'
'Ivanovic-Burmazovic, Ivana'
'Khusniyarov, Marat M.'
'Streb, Carsten'
_publ_section_title
;
 Metal substitution in a Lindqvist polyoxometalate leads to improved
 photocatalytic performance.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9938
_journal_page_last               9943
_journal_paper_doi               10.1039/c2dt30304c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C48 H108 Mo5 N3 O19 V'
_chemical_formula_weight         1561.1
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.438(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.289(2)
_cell_length_b                   18.5771(11)
_cell_length_c                   27.2048(15)
_cell_measurement_reflns_used    354
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      3.58
_cell_volume                     13580.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD X-ray diffractometer'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93444
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6416
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         13854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+96.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                11109
_reflns_number_total             13854
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt30304c.txt
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C48 H108 Mo5 N3 O19 V1'
_cod_database_code               7019724
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.01136(16) 0.7815(3) 0.0494(2) 0.0393(11) Uani 1 1 d . . .
H1A H 0.0055 0.8300 0.0587 0.047 Uiso 1 1 calc R . .
H1B H 0.0037 0.7488 0.0729 0.047 Uiso 1 1 calc R . .
C2 C -0.0245(2) 0.7664(4) -0.0079(2) 0.0605(16) Uani 1 1 d . B .
H2A H -0.0208 0.8029 -0.0316 0.073 Uiso 1 1 calc R . .
H2B H -0.0171 0.7199 -0.0192 0.073 Uiso 1 1 calc R . .
C3 C -0.0775(2) 0.7670(5) -0.0112(4) 0.089(3) Uani 1 1 d . . .
H3A H -0.0807 0.8071 0.0100 0.107 Uiso 1 1 calc R A 1
H3B H -0.0996 0.7763 -0.0482 0.107 Uiso 1 1 calc R A 1
C4A C -0.0929(6) 0.7104(9) 0.0041(7) 0.089(5) Uani 0.50 1 d P B 1
H4A1 H -0.1267 0.7173 0.0001 0.133 Uiso 0.50 1 calc PR . .
H4A2 H -0.0723 0.7011 0.0410 0.133 Uiso 0.50 1 calc PR . .
H4A3 H -0.0912 0.6702 -0.0173 0.133 Uiso 0.50 1 calc PR . .
C4B C -0.1172(5) 0.7431(10) -0.0589(6) 0.099(6) Uani 0.50 1 d P B 2
H4B1 H -0.1481 0.7475 -0.0547 0.148 Uiso 0.50 1 calc PR . .
H4B2 H -0.1118 0.6937 -0.0654 0.148 Uiso 0.50 1 calc PR . .
H4B3 H -0.1183 0.7721 -0.0885 0.148 Uiso 0.50 1 calc PR . .
C6 C 0.07855(17) 0.6977(2) 0.0498(2) 0.0384(11) Uani 1 1 d . . .
H6A H 0.0611 0.6878 0.0118 0.046 Uiso 1 1 calc R . .
H6B H 0.1139 0.6950 0.0581 0.046 Uiso 1 1 calc R . .
C7 C 0.0656(2) 0.6395(3) 0.0809(3) 0.0539(14) Uani 1 1 d . D .
H7A H 0.0297 0.6373 0.0695 0.065 Uiso 1 1 calc R . .
H7B H 0.0802 0.6511 0.1188 0.065 Uiso 1 1 calc R . .
C8 C 0.0848(3) 0.5668(3) 0.0717(4) 0.086(2) Uani 1 1 d . . .
H8A H 0.0752 0.5610 0.0335 0.103 Uiso 1 1 calc R C 1
H8B H 0.1209 0.5683 0.0882 0.103 Uiso 1 1 calc R C 1
C9A C 0.0693(5) 0.5049(6) 0.0907(6) 0.091(4) Uani 0.60 1 d P D 1
H9A1 H 0.0837 0.4630 0.0819 0.137 Uiso 0.60 1 calc PR D 1
H9A2 H 0.0337 0.5015 0.0743 0.137 Uiso 0.60 1 calc PR D 1
H9A3 H 0.0800 0.5081 0.1289 0.137 Uiso 0.60 1 calc PR D 1
C9B C 0.0635(13) 0.5341(12) 0.0286(10) 0.155(14) Uani 0.40 1 d P D 2
H9B1 H 0.0805 0.4895 0.0297 0.232 Uiso 0.40 1 calc PR D 2
H9B2 H 0.0641 0.5632 -0.0003 0.232 Uiso 0.40 1 calc PR D 2
H9B3 H 0.0297 0.5245 0.0233 0.232 Uiso 0.40 1 calc PR D 2
C11 C 0.09522(17) 0.7941(3) 0.11919(18) 0.0360(10) Uani 1 1 d . . .
H11A H 0.0896 0.8447 0.1236 0.043 Uiso 1 1 calc R . .
H11B H 0.0817 0.7669 0.1408 0.043 Uiso 1 1 calc R . .
C12 C 0.15093(19) 0.7810(3) 0.1409(2) 0.0475(12) Uani 1 1 d . . .
H12A H 0.1628 0.7930 0.1133 0.057 Uiso 1 1 calc R . .
H12B H 0.1572 0.7302 0.1489 0.057 Uiso 1 1 calc R . .
C13 C 0.1805(2) 0.8243(3) 0.1911(2) 0.0609(15) Uani 1 1 d . . .
H13A H 0.2117 0.8001 0.2112 0.073 Uiso 1 1 calc R . .
H13B H 0.1619 0.8271 0.2136 0.073 Uiso 1 1 calc R . .
C14 C 0.1909(3) 0.9003(4) 0.1767(3) 0.0755(19) Uani 1 1 d . . .
H14A H 0.2094 0.9266 0.2089 0.113 Uiso 1 1 calc R . .
H14B H 0.1600 0.9244 0.1570 0.113 Uiso 1 1 calc R . .
H14C H 0.2100 0.8976 0.1551 0.113 Uiso 1 1 calc R . .
C15 C 0.08071(19) 0.8232(3) 0.02410(19) 0.0384(11) Uani 1 1 d . . .
H15A H 0.1158 0.8163 0.0322 0.046 Uiso 1 1 calc R . .
H15B H 0.0624 0.8082 -0.0127 0.046 Uiso 1 1 calc R . .
C16 C 0.0717(2) 0.9022(3) 0.0281(2) 0.0519(14) Uani 1 1 d . . .
H16A H 0.0951 0.9202 0.0623 0.062 Uiso 1 1 calc R . .
H16B H 0.0384 0.9090 0.0268 0.062 Uiso 1 1 calc R . .
C17 C 0.0771(2) 0.9446(3) -0.0163(2) 0.0538(14) Uani 1 1 d . . .
H17A H 0.1101 0.9363 -0.0154 0.065 Uiso 1 1 calc R . .
H17B H 0.0533 0.9266 -0.0503 0.065 Uiso 1 1 calc R . .
C18 C 0.0696(3) 1.0238(3) -0.0137(3) 0.0697(18) Uani 1 1 d . . .
H18A H 0.0736 1.0471 -0.0433 0.105 Uiso 1 1 calc R . .
H18B H 0.0936 1.0425 0.0194 0.105 Uiso 1 1 calc R . .
H18C H 0.0367 1.0328 -0.0155 0.105 Uiso 1 1 calc R . .
C19 C 0.12639(16) 0.0767(2) 0.34687(18) 0.0333(10) Uani 1 1 d . . .
H19A H 0.1446 0.0862 0.3848 0.040 Uiso 1 1 calc R . .
H19B H 0.1336 0.1157 0.3273 0.040 Uiso 1 1 calc R . .
C20 C 0.07094(17) 0.0776(3) 0.3347(2) 0.0444(12) Uani 1 1 d . . .
H20A H 0.0636 0.0408 0.3557 0.053 Uiso 1 1 calc R . .
H20B H 0.0523 0.0665 0.2971 0.053 Uiso 1 1 calc R . .
C21 C 0.0543(2) 0.1509(3) 0.3473(2) 0.0514(13) Uani 1 1 d . . .
H21A H 0.0199 0.1476 0.3430 0.062 Uiso 1 1 calc R . .
H21B H 0.0742 0.1628 0.3845 0.062 Uiso 1 1 calc R . .
C22 C 0.0590(2) 0.2093(4) 0.3131(3) 0.0667(17) Uani 1 1 d . . .
H22A H 0.0481 0.2537 0.3228 0.100 Uiso 1 1 calc R . .
H22B H 0.0389 0.1986 0.2762 0.100 Uiso 1 1 calc R . .
H22C H 0.0932 0.2138 0.3178 0.100 Uiso 1 1 calc R . .
C24 C 0.19962(15) 0.0191(2) 0.34226(18) 0.0327(10) Uani 1 1 d . . .
H24A H 0.2170 0.0379 0.3782 0.039 Uiso 1 1 calc R . .
H24B H 0.2009 0.0557 0.3174 0.039 Uiso 1 1 calc R . .
C25 C 0.22739(18) -0.0469(3) 0.3360(2) 0.0433(12) Uani 1 1 d . . .
H25A H 0.2286 -0.0828 0.3623 0.052 Uiso 1 1 calc R . .
H25B H 0.2098 -0.0675 0.3007 0.052 Uiso 1 1 calc R . .
C26 C 0.2797(2) -0.0275(4) 0.3431(3) 0.0655(17) Uani 1 1 d . . .
H26A H 0.2781 0.0082 0.3164 0.079 Uiso 1 1 calc R . .
H26B H 0.2966 -0.0056 0.3781 0.079 Uiso 1 1 calc R . .
C27 C 0.3100(3) -0.0905(5) 0.3383(3) 0.099(3) Uani 1 1 d . . .
H27A H 0.3427 -0.0745 0.3434 0.149 Uiso 1 1 calc R . .
H27B H 0.2940 -0.1117 0.3034 0.149 Uiso 1 1 calc R . .
H27C H 0.3124 -0.1257 0.3651 0.149 Uiso 1 1 calc R . .
C28 C 0.14072(17) -0.0551(2) 0.36729(18) 0.0373(10) Uani 1 1 d . . .
H28A H 0.1059 -0.0599 0.3613 0.045 Uiso 1 1 calc R . .
H28B H 0.1505 -0.0992 0.3550 0.045 Uiso 1 1 calc R . .
C29 C 0.1709(2) -0.0483(3) 0.42713(19) 0.0442(12) Uani 1 1 d . . .
H29A H 0.1582 -0.0088 0.4414 0.053 Uiso 1 1 calc R . .
H29B H 0.2054 -0.0381 0.4339 0.053 Uiso 1 1 calc R . .
C30 C 0.1676(3) -0.1188(3) 0.4549(2) 0.0645(17) Uani 1 1 d . . .
H30A H 0.1815 -0.1110 0.4933 0.077 Uiso 1 1 calc R . .
H30B H 0.1328 -0.1314 0.4441 0.077 Uiso 1 1 calc R . .
C31 C 0.1940(3) -0.1809(4) 0.4429(3) 0.075(2) Uani 1 1 d . . .
H31A H 0.1899 -0.2230 0.4612 0.112 Uiso 1 1 calc R . .
H31B H 0.2287 -0.1698 0.4547 0.112 Uiso 1 1 calc R . .
H31C H 0.1802 -0.1896 0.4050 0.112 Uiso 1 1 calc R . .
C32 C 0.11545(17) -0.0151(2) 0.27498(17) 0.0363(10) Uani 1 1 d . . .
H32A H 0.1290 -0.0597 0.2680 0.044 Uiso 1 1 calc R . .
H32B H 0.0815 -0.0247 0.2707 0.044 Uiso 1 1 calc R . .
C33 C 0.11431(19) 0.0397(3) 0.23334(18) 0.0430(11) Uani 1 1 d . . .
H33A H 0.1470 0.0433 0.2325 0.052 Uiso 1 1 calc R . .
H33B H 0.1055 0.0866 0.2427 0.052 Uiso 1 1 calc R . .
C34 C 0.0764(2) 0.0174(3) 0.1783(2) 0.0562(15) Uani 1 1 d . . .
H34A H 0.0836 -0.0312 0.1704 0.067 Uiso 1 1 calc R . .
H34B H 0.0434 0.0174 0.1786 0.067 Uiso 1 1 calc R . .
C35 C 0.0772(3) 0.0682(4) 0.1347(2) 0.082(2) Uani 1 1 d . . .
H35A H 0.0532 0.0526 0.1006 0.123 Uiso 1 1 calc R . .
H35B H 0.1098 0.0678 0.1341 0.123 Uiso 1 1 calc R . .
H35C H 0.0692 0.1160 0.1420 0.123 Uiso 1 1 calc R . .
C36 C 0.07746(15) 0.4725(2) 0.31879(16) 0.0315(9) Uani 1 1 d . . .
H36A H 0.0645 0.5202 0.3201 0.038 Uiso 1 1 calc R . .
H36B H 0.0599 0.4541 0.2828 0.038 Uiso 1 1 calc R . .
C37 C 0.06571(16) 0.4245(3) 0.35714(18) 0.0379(11) Uani 1 1 d . . .
H37A H 0.0782 0.4464 0.3924 0.046 Uiso 1 1 calc R . .
H37B H 0.0821 0.3784 0.3600 0.046 Uiso 1 1 calc R . .
C38 C 0.00956(17) 0.4132(3) 0.3374(2) 0.0443(12) Uani 1 1 d . . .
H38A H -0.0068 0.4597 0.3314 0.053 Uiso 1 1 calc R . .
H38B H -0.0022 0.3880 0.3033 0.053 Uiso 1 1 calc R . .
C39 C -0.0049(2) 0.3706(4) 0.3765(3) 0.072(2) Uani 1 1 d . . .
H39A H -0.0404 0.3648 0.3621 0.107 Uiso 1 1 calc R . .
H39B H 0.0058 0.3959 0.4100 0.107 Uiso 1 1 calc R . .
H39C H 0.0106 0.3241 0.3821 0.107 Uiso 1 1 calc R . .
C40 C 0.15422(16) 0.4073(2) 0.32321(17) 0.0318(9) Uani 1 1 d . . .
H40A H 0.1886 0.4151 0.3284 0.038 Uiso 1 1 calc R . .
H40B H 0.1544 0.3760 0.3518 0.038 Uiso 1 1 calc R . .
C41 C 0.12812(18) 0.3681(2) 0.27038(18) 0.0371(10) Uani 1 1 d . . .
H41A H 0.0947 0.3549 0.2662 0.045 Uiso 1 1 calc R . .
H41B H 0.1255 0.3995 0.2409 0.045 Uiso 1 1 calc R . .
C42 C 0.1573(2) 0.3010(3) 0.2693(2) 0.0447(12) Uani 1 1 d . . .
H42A H 0.1903 0.3151 0.2725 0.054 Uiso 1 1 calc R . .
H42B H 0.1612 0.2713 0.3001 0.054 Uiso 1 1 calc R . .
C43 C 0.1329(2) 0.2566(3) 0.2189(2) 0.0551(14) Uani 1 1 d . . .
H43A H 0.1531 0.2153 0.2205 0.083 Uiso 1 1 calc R . .
H43B H 0.1294 0.2853 0.1882 0.083 Uiso 1 1 calc R . .
H43C H 0.1006 0.2410 0.2160 0.083 Uiso 1 1 calc R . .
C44 C 0.13498(18) 0.5345(2) 0.28844(18) 0.0364(10) Uani 1 1 d . . .
H44A H 0.1175 0.5150 0.2527 0.044 Uiso 1 1 calc R . .
H44B H 0.1175 0.5777 0.2911 0.044 Uiso 1 1 calc R . .
C45 C 0.1869(2) 0.5557(3) 0.2946(2) 0.0522(14) Uani 1 1 d . . .
H45A H 0.2060 0.5126 0.2957 0.063 Uiso 1 1 calc R . .
H45B H 0.2033 0.5811 0.3283 0.063 Uiso 1 1 calc R . .
C46 C 0.1858(2) 0.6036(3) 0.2487(2) 0.0573(16) Uani 1 1 d . . .
H46A H 0.1638 0.6440 0.2452 0.069 Uiso 1 1 calc R . .
H46B H 0.1727 0.5764 0.2155 0.069 Uiso 1 1 calc R . .
C47 C 0.2376(3) 0.6318(4) 0.2577(3) 0.081(2) Uani 1 1 d . . .
H47A H 0.2355 0.6613 0.2279 0.121 Uiso 1 1 calc R . .
H47B H 0.2594 0.5919 0.2608 0.121 Uiso 1 1 calc R . .
H47C H 0.2504 0.6597 0.2900 0.121 Uiso 1 1 calc R . .
C48 C 0.16253(15) 0.5040(2) 0.38629(16) 0.0307(9) Uani 1 1 d . . .
H48A H 0.1597 0.4675 0.4105 0.037 Uiso 1 1 calc R . .
H48B H 0.1972 0.5063 0.3915 0.037 Uiso 1 1 calc R . .
C49 C 0.14836(18) 0.5754(2) 0.40227(18) 0.0394(11) Uani 1 1 d . . .
H49A H 0.1135 0.5748 0.3966 0.047 Uiso 1 1 calc R . .
H49B H 0.1532 0.6133 0.3803 0.047 Uiso 1 1 calc R . .
C50 C 0.1806(2) 0.5901(3) 0.4615(2) 0.0565(15) Uani 1 1 d . . .
H50A H 0.2152 0.5836 0.4675 0.068 Uiso 1 1 calc R . .
H50B H 0.1762 0.6400 0.4692 0.068 Uiso 1 1 calc R . .
C51 C 0.1694(3) 0.5440(4) 0.4995(3) 0.094(3) Uani 1 1 d . . .
H51A H 0.1912 0.5563 0.5355 0.142 Uiso 1 1 calc R . .
H51B H 0.1743 0.4944 0.4928 0.142 Uiso 1 1 calc R . .
H51C H 0.1355 0.5513 0.4950 0.142 Uiso 1 1 calc R . .
Mo1 Mo 0.246131(12) 0.209747(18) 0.417889(12) 0.01608(8) Uani 0.833 1 d P . .
V1 V 0.246131(12) 0.209747(18) 0.417889(12) 0.01608(8) Uani 0.167 1 d P . .
Mo2 Mo 0.234606(12) 0.134241(18) 0.521489(13) 0.01718(8) Uani 0.833 1 d P . .
V2 V 0.234606(12) 0.134241(18) 0.521489(13) 0.01718(8) Uani 0.167 1 d P . .
Mo3 Mo 0.333833(13) 0.22755(2) 0.537065(15) 0.02549(9) Uani 0.833 1 d P . .
V3 V 0.333833(13) 0.22755(2) 0.537065(15) 0.02549(9) Uani 0.167 1 d P . .
Mo4 Mo 0.414488(13) 0.25227(2) 0.222139(15) 0.02500(9) Uani 0.833 1 d P . .
V4 V 0.414488(13) 0.25227(2) 0.222139(15) 0.02500(9) Uani 0.167 1 d P . .
Mo5 Mo 0.505760(14) 0.16425(2) 0.312242(15) 0.02478(9) Uani 0.833 1 d P . .
V5 V 0.505760(14) 0.16425(2) 0.312242(15) 0.02478(9) Uani 0.167 1 d P . .
Mo6 Mo 0.506088(15) 0.33962(2) 0.312152(16) 0.02944(10) Uani 0.833 1 d P . .
V6 V 0.506088(15) 0.33962(2) 0.312152(16) 0.02944(10) Uani 0.167 1 d P . .
N1 N 0.06624(13) 0.7740(2) 0.06058(15) 0.0323(8) Uani 1 1 d . . .
N2 N 0.14558(13) 0.00669(19) 0.33296(14) 0.0305(8) Uani 1 1 d . . .
N3 N 0.13224(13) 0.47958(19) 0.32908(13) 0.0291(8) Uani 1 1 d . . .
O1 O 0.2500 0.2500 0.5000 0.0145(7) Uani 1 2 d S . .
O2 O 0.30781(9) 0.13846(13) 0.54457(10) 0.0211(5) Uani 1 1 d . . .
O3 O 0.31562(9) 0.20728(14) 0.46205(10) 0.0214(5) Uani 1 1 d . . .
O4 O 0.39509(10) 0.21497(15) 0.56224(11) 0.0277(6) Uani 1 1 d . . .
O5 O 0.23693(9) 0.12407(14) 0.44903(10) 0.0214(5) Uani 1 1 d . . .
O6 O 0.17062(9) 0.17007(13) 0.48499(10) 0.0208(5) Uani 1 1 d . . .
O7 O 0.24333(9) 0.18386(14) 0.58405(10) 0.0223(5) Uani 1 1 d . . .
O8 O 0.22572(10) 0.04827(15) 0.53541(11) 0.0291(6) Uani 1 1 d . . .
O9 O 0.17835(9) 0.23669(14) 0.40295(10) 0.0208(5) Uani 1 1 d . . .
O10 O 0.24318(10) 0.18380(16) 0.35701(10) 0.0281(6) Uani 1 1 d . . .
O11 O 0.5000 0.25193(18) 0.2500 0.0182(7) Uani 1 2 d S . .
O12 O 0.43586(10) 0.18100(15) 0.27956(11) 0.0282(6) Uani 1 1 d . . .
O13 O 0.5000 0.1089(2) 0.2500 0.0338(10) Uani 1 2 d S . .
O14 O 0.51165(11) 0.25143(16) 0.35137(11) 0.0318(6) Uani 1 1 d . . .
O15 O 0.43627(10) 0.32360(15) 0.27959(12) 0.0317(7) Uani 1 1 d . . .
O16 O 0.5000 0.3955(2) 0.2500 0.0403(11) Uani 1 2 d S . .
O17 O 0.51326(14) 0.40193(19) 0.35912(15) 0.0501(9) Uani 1 1 d . . .
O18 O 0.51238(13) 0.10045(18) 0.35808(13) 0.0424(8) Uani 1 1 d . . .
O19 O 0.42540(11) 0.18027(18) 0.17875(12) 0.0366(7) Uani 1 1 d . . .
O20 O 0.42585(11) 0.32259(18) 0.17828(13) 0.0407(8) Uani 1 1 d . . .
O21 O 0.35243(11) 0.2539(2) 0.20277(14) 0.0496(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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
N1 C1 C2 115.6(4) . .
C3 C2 C1 109.4(5) . .
C4A C3 C4B 77.0(11) . .
C4A C3 C2 117.4(10) . .
C4B C3 C2 119.8(10) . .
C7 C6 N1 115.3(4) . .
C6 C7 C8 110.6(5) . .
C9B C8 C9A 80.4(15) . .
C9B C8 C7 120.5(14) . .
C9A C8 C7 118.1(8) . .
C12 C11 N1 115.6(4) . .
C11 C12 C13 113.7(5) . .
C12 C13 C14 110.9(5) . .
C16 C15 N1 115.8(4) . .
C15 C16 C17 112.1(4) . .
C18 C17 C16 114.4(5) . .
C20 C19 N2 114.9(3) . .
C19 C20 C21 111.5(4) . .
C22 C21 C20 113.3(5) . .
N2 C24 C25 115.4(4) . .
C26 C25 C24 110.8(4) . .
C27 C26 C25 113.9(6) . .
C29 C28 N2 116.0(4) . .
C28 C29 C30 109.4(4) . .
C31 C30 C29 114.3(5) . .
C33 C32 N2 115.3(4) . .
C32 C33 C34 110.0(4) . .
C35 C34 C33 111.4(5) . .
C37 C36 N3 115.9(3) . .
C36 C37 C38 110.3(4) . .
C39 C38 C37 112.8(4) . .
C41 C40 N3 116.6(3) . .
C42 C41 C40 109.7(4) . .
C43 C42 C41 113.4(4) . .
C45 C44 N3 115.6(4) . .
C44 C45 C46 111.6(4) . .
C45 C46 C47 111.9(5) . .
C49 C48 N3 116.3(3) . .
C48 C49 C50 109.6(4) . .
C51 C50 C49 114.7(5) . .
O10 Mo1 O5 103.88(13) . .
O10 Mo1 O3 103.62(12) . .
O5 Mo1 O3 90.24(11) . .
O10 Mo1 O9 102.71(12) . .
O5 Mo1 O9 89.69(11) . .
O3 Mo1 O9 152.88(11) . .
O10 Mo1 O7 101.74(12) . 7_556
O5 Mo1 O7 154.37(11) . 7_556
O3 Mo1 O7 84.46(11) . 7_556
O9 Mo1 O7 83.97(11) . 7_556
O10 Mo1 O1 177.69(10) . .
O5 Mo1 O1 78.38(8) . .
O3 Mo1 O1 76.69(7) . .
O9 Mo1 O1 76.74(7) . .
O7 Mo1 O1 75.99(7) 7_556 .
O8 Mo2 O6 104.25(12) . .
O8 Mo2 O7 103.95(13) . .
O6 Mo2 O7 93.07(11) . .
O8 Mo2 O2 102.15(12) . .
O6 Mo2 O2 152.67(11) . .
O7 Mo2 O2 87.31(11) . .
O8 Mo2 O5 101.54(12) . .
O6 Mo2 O5 85.99(11) . .
O7 Mo2 O5 153.91(11) . .
O2 Mo2 O5 81.95(10) . .
O8 Mo2 O1 176.55(10) . .
O6 Mo2 O1 77.84(8) . .
O7 Mo2 O1 78.56(8) . .
O2 Mo2 O1 75.46(7) . .
O5 Mo2 O1 75.76(7) . .
O4 Mo3 O2 104.53(12) . .
O4 Mo3 O9 103.48(12) . 7_556
O2 Mo3 O9 89.53(11) . 7_556
O4 Mo3 O3 101.97(12) . .
O2 Mo3 O3 89.40(11) . .
O9 Mo3 O3 153.96(11) 7_556 .
O4 Mo3 O6 100.94(12) . 7_556
O2 Mo3 O6 154.53(11) . 7_556
O9 Mo3 O6 85.03(11) 7_556 7_556
O3 Mo3 O6 84.83(11) . 7_556
O4 Mo3 O1 177.00(10) . .
O2 Mo3 O1 78.28(8) . .
O9 Mo3 O1 77.43(7) 7_556 .
O3 Mo3 O1 76.88(7) . .
O6 Mo3 O1 76.24(7) 7_556 .
O21 Mo4 O20 103.30(15) . .
O21 Mo4 O19 104.32(16) . .
O20 Mo4 O19 88.79(15) . .
O21 Mo4 O12 103.07(15) . .
O20 Mo4 O12 153.56(12) . .
O19 Mo4 O12 86.55(13) . .
O21 Mo4 O15 101.95(16) . .
O20 Mo4 O15 87.28(14) . .
O19 Mo4 O15 153.65(12) . .
O12 Mo4 O15 85.47(12) . .
O21 Mo4 O11 178.81(16) . .
O20 Mo4 O11 76.61(11) . .
O19 Mo4 O11 76.87(11) . .
O12 Mo4 O11 76.99(10) . .
O15 Mo4 O11 76.87(10) . .
O18 Mo5 O12 104.33(14) . .
O18 Mo5 O14 103.14(15) . .
O12 Mo5 O14 87.92(13) . .
O18 Mo5 O13 102.70(15) . .
O12 Mo5 O13 88.56(9) . .
O14 Mo5 O13 153.99(13) . .
O18 Mo5 O19 101.90(15) . 2_655
O12 Mo5 O19 153.76(12) . 2_655
O14 Mo5 O19 86.62(13) . 2_655
O13 Mo5 O19 85.24(10) . 2_655
O18 Mo5 O11 177.73(12) . .
O12 Mo5 O11 77.93(8) . .
O14 Mo5 O11 76.95(11) . .
O13 Mo5 O11 77.11(12) . .
O19 Mo5 O11 75.83(9) 2_655 .
O17 Mo6 O15 104.42(15) . .
O17 Mo6 O14 102.00(16) . .
O15 Mo6 O14 87.90(13) . .
O17 Mo6 O16 103.69(17) . .
O15 Mo6 O16 88.19(9) . .
O14 Mo6 O16 154.18(13) . .
O17 Mo6 O20 101.59(15) . 2_655
O15 Mo6 O20 153.98(12) . 2_655
O14 Mo6 O20 86.02(14) . 2_655
O16 Mo6 O20 86.38(11) . 2_655
O17 Mo6 O11 177.25(14) . .
O15 Mo6 O11 78.02(9) . .
O14 Mo6 O11 76.70(10) . .
O16 Mo6 O11 77.53(12) . .
O20 Mo6 O11 75.96(9) 2_655 .
C1 N1 C6 111.1(3) . .
C1 N1 C11 106.9(3) . .
C6 N1 C11 110.7(4) . .
C1 N1 C15 111.1(4) . .
C6 N1 C15 106.5(3) . .
C11 N1 C15 110.5(3) . .
C24 N2 C28 111.0(3) . .
C24 N2 C19 107.0(3) . .
C28 N2 C19 111.0(3) . .
C24 N2 C32 110.4(3) . .
C28 N2 C32 106.1(3) . .
C19 N2 C32 111.4(3) . .
C36 N3 C48 110.9(3) . .
C36 N3 C40 111.3(3) . .
C48 N3 C40 105.7(3) . .
C36 N3 C44 106.2(3) . .
C48 N3 C44 111.3(3) . .
C40 N3 C44 111.5(3) . .
V3 O1 Mo3 180.0 7_556 .
Mo3 O1 Mo3 180.0 7_556 .
V3 O1 V1 89.910(14) 7_556 7_556
Mo3 O1 V1 89.910(14) 7_556 7_556
Mo3 O1 V1 90.090(14) . 7_556
V3 O1 Mo1 89.910(14) 7_556 7_556
Mo3 O1 Mo1 89.910(14) 7_556 7_556
Mo3 O1 Mo1 90.090(14) . 7_556
V3 O1 Mo1 90.090(14) 7_556 .
Mo3 O1 Mo1 90.090(14) 7_556 .
Mo3 O1 Mo1 89.910(14) . .
V1 O1 Mo1 180.0 7_556 .
Mo1 O1 Mo1 180.0 7_556 .
V3 O1 Mo2 89.885(13) 7_556 .
Mo3 O1 Mo2 89.885(13) 7_556 .
Mo3 O1 Mo2 90.115(13) . .
V1 O1 Mo2 89.776(12) 7_556 .
Mo1 O1 Mo2 89.776(12) 7_556 .
Mo1 O1 Mo2 90.224(12) . .
V3 O1 Mo2 90.115(13) 7_556 7_556
Mo3 O1 Mo2 90.115(13) 7_556 7_556
Mo3 O1 Mo2 89.885(13) . 7_556
V1 O1 Mo2 90.224(12) 7_556 7_556
Mo1 O1 Mo2 90.224(12) 7_556 7_556
Mo1 O1 Mo2 89.776(12) . 7_556
Mo2 O1 Mo2 180.000(17) . 7_556
V3 O1 V2 90.115(13) 7_556 7_556
Mo3 O1 V2 90.115(13) 7_556 7_556
Mo3 O1 V2 89.885(13) . 7_556
V1 O1 V2 90.224(12) 7_556 7_556
Mo1 O1 V2 90.224(12) 7_556 7_556
Mo1 O1 V2 89.776(12) . 7_556
Mo2 O1 V2 180.000(17) . 7_556
Mo3 O2 Mo2 115.96(13) . .
Mo1 O3 Mo3 115.98(12) . .
Mo1 O5 Mo2 115.55(12) . .
Mo2 O6 V3 115.83(12) . 7_556
Mo2 O6 Mo3 115.83(12) . 7_556
Mo2 O7 V1 115.51(12) . 7_556
Mo2 O7 Mo1 115.51(12) . 7_556
V3 O9 Mo1 115.73(12) 7_556 .
Mo3 O9 Mo1 115.73(12) 7_556 .
Mo6 O11 V6 89.97(12) . 2_655
Mo6 O11 Mo6 89.97(12) . 2_655
Mo6 O11 Mo5 89.932(15) . .
V6 O11 Mo5 179.75(7) 2_655 .
Mo6 O11 Mo5 179.75(7) 2_655 .
Mo6 O11 V5 179.75(7) . 2_655
V6 O11 V5 89.931(15) 2_655 2_655
Mo6 O11 V5 89.931(15) 2_655 2_655
Mo5 O11 V5 90.17(12) . 2_655
Mo6 O11 Mo5 179.75(7) . 2_655
V6 O11 Mo5 89.931(15) 2_655 2_655
Mo6 O11 Mo5 89.931(15) 2_655 2_655
Mo5 O11 Mo5 90.17(12) . 2_655
Mo6 O11 Mo4 89.78(6) . .
V6 O11 Mo4 90.00(6) 2_655 .
Mo6 O11 Mo4 90.00(6) 2_655 .
Mo5 O11 Mo4 89.77(6) . .
V5 O11 Mo4 90.45(6) 2_655 .
Mo5 O11 Mo4 90.45(6) 2_655 .
Mo6 O11 V4 90.00(6) . 2_655
V6 O11 V4 89.78(6) 2_655 2_655
Mo6 O11 V4 89.78(6) 2_655 2_655
Mo5 O11 V4 90.45(6) . 2_655
V5 O11 V4 89.77(6) 2_655 2_655
Mo5 O11 V4 89.77(6) 2_655 2_655
Mo4 O11 V4 179.69(17) . 2_655
Mo6 O11 Mo4 90.00(6) . 2_655
V6 O11 Mo4 89.78(6) 2_655 2_655
Mo6 O11 Mo4 89.78(6) 2_655 2_655
Mo5 O11 Mo4 90.45(6) . 2_655
V5 O11 Mo4 89.77(6) 2_655 2_655
Mo5 O11 Mo4 89.77(6) 2_655 2_655
Mo4 O11 Mo4 179.69(17) . 2_655
Mo5 O12 Mo4 115.29(13) . .
Mo5 O13 V5 115.6(2) . 2_655
Mo5 O13 Mo5 115.6(2) . 2_655
Mo5 O14 Mo6 116.36(14) . .
Mo6 O15 Mo4 115.32(14) . .
Mo6 O16 V6 115.0(2) . 2_655
Mo6 O16 Mo6 115.0(2) . 2_655
Mo4 O19 V5 116.80(14) . 2_655
Mo4 O19 Mo5 116.80(14) . 2_655
Mo4 O20 V6 117.43(15) . 2_655
Mo4 O20 Mo6 117.43(15) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.519(5) .
C1 C2 1.521(7) .
C2 C3 1.519(8) .
C3 C4A 1.277(16) .
C3 C4B 1.423(14) .
C6 C7 1.511(7) .
C6 N1 1.520(6) .
C7 C8 1.522(8) .
C8 C9B 1.24(2) .
C8 C9A 1.407(12) .
C11 C12 1.518(7) .
C11 N1 1.525(6) .
C12 C13 1.525(7) .
C13 C14 1.528(9) .
C15 C16 1.502(7) .
C15 N1 1.528(5) .
C16 C17 1.503(7) .
C17 C18 1.495(8) .
C19 C20 1.523(6) .
C19 N2 1.524(5) .
C20 C21 1.531(7) .
C21 C22 1.471(8) .
C24 N2 1.518(5) .
C24 C25 1.518(6) .
C25 C26 1.510(7) .
C26 C27 1.506(9) .
C28 C29 1.517(6) .
C28 N2 1.522(6) .
C29 C30 1.536(7) .
C30 C31 1.493(9) .
C32 C33 1.513(7) .
C32 N2 1.524(5) .
C33 C34 1.525(6) .
C34 C35 1.523(9) .
C36 C37 1.512(6) .
C36 N3 1.521(5) .
C37 C38 1.528(6) .
C38 C39 1.516(8) .
C40 C41 1.519(6) .
C40 N3 1.524(5) .
C41 C42 1.519(6) .
C42 C43 1.514(7) .
C44 C45 1.514(7) .
C44 N3 1.530(5) .
C45 C46 1.524(7) .
C46 C47 1.529(9) .
C48 C49 1.505(6) .
C48 N3 1.522(5) .
C49 C50 1.533(7) .
C50 C51 1.476(9) .
Mo1 O10 1.694(3) .
Mo1 O5 1.872(3) .
Mo1 O3 1.908(2) .
Mo1 O9 1.927(3) .
Mo1 O7 2.004(3) 7_556
Mo1 O1 2.3153(3) .
Mo2 O8 1.685(3) .
Mo2 O6 1.860(2) .
Mo2 O7 1.862(3) .
Mo2 O2 1.982(3) .
Mo2 O5 2.008(3) .
Mo2 O1 2.3193(3) .
Mo3 O4 1.663(3) .
Mo3 O2 1.867(3) .
Mo3 O9 1.922(3) 7_556
Mo3 O3 1.930(2) .
Mo3 O6 1.983(3) 7_556
Mo3 O1 2.2913(4) .
Mo4 O21 1.679(3) .
Mo4 O20 1.886(3) .
Mo4 O19 1.893(3) .
Mo4 O12 1.951(3) .
Mo4 O15 1.953(3) .
Mo4 O11 2.3102(4) .
Mo5 O18 1.675(3) .
Mo5 O12 1.905(3) .
Mo5 O14 1.908(3) .
Mo5 O13 1.930(2) .
Mo5 O19 1.955(3) 2_655
Mo5 O11 2.307(2) .
Mo6 O17 1.674(3) .
Mo6 O15 1.901(3) .
Mo6 O14 1.926(3) .
Mo6 O16 1.931(2) .
Mo6 O20 1.931(3) 2_655
Mo6 O11 2.303(2) .
O1 V3 2.2913(4) 7_556
O1 Mo3 2.2913(4) 7_556
O1 V1 2.3153(3) 7_556
O1 Mo1 2.3153(3) 7_556
O1 Mo2 2.3193(3) 7_556
O1 V2 2.3193(3) 7_556
O6 V3 1.983(3) 7_556
O6 Mo3 1.983(3) 7_556
O7 V1 2.004(3) 7_556
O7 Mo1 2.004(3) 7_556
O9 V3 1.922(3) 7_556
O9 Mo3 1.922(3) 7_556
O11 V6 2.303(2) 2_655
O11 Mo6 2.303(2) 2_655
O11 V5 2.307(2) 2_655
O11 Mo5 2.307(2) 2_655
O11 V4 2.3102(4) 2_655
O11 Mo4 2.3102(4) 2_655
O13 V5 1.930(2) 2_655
O13 Mo5 1.930(2) 2_655
O16 V6 1.931(2) 2_655
O16 Mo6 1.931(2) 2_655
O19 V5 1.955(3) 2_655
O19 Mo5 1.955(3) 2_655
O20 V6 1.931(3) 2_655
O20 Mo6 1.931(3) 2_655
