#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:34:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218044.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_7218044
loop_
_publ_author_name
'Ge, Weilin'
'Long, Zhouyang'
'Cai, Xiaochun'
'Wang, Qian'
'Zhou, Yu'
'Xu, Yan'
'Wang, Jun'
_publ_section_title
;
 A new polyoxometalate-based Mo/V coordinated crystalline hybrid and its
 catalytic activity in aerobic hydroxylation of benzene
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA06736C
_journal_year                    2014
_chemical_formula_sum            'C60 H53 Mo12 N12 O50 P V4'
_chemical_formula_weight         3128.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.877(2)
_cell_angle_beta                 90.706(2)
_cell_angle_gamma                109.7960(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4527(13)
_cell_length_b                   14.6366(17)
_cell_length_c                   14.6690(17)
_cell_measurement_reflns_used    3702
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.32
_cell_volume                     2222.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.7824
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00039(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         7737
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+1.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                5261
_reflns_number_total             7737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06736c2.cif
_cod_data_source_block           a01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218044
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.04542(7) -0.00987(6) 0.23639(5) 0.0353(2) Uani 0.83 1 d P
V1 V 0.04542(7) -0.00987(6) 0.23639(5) 0.0353(2) Uani 0.17 1 d P
Mo2 Mo -0.31938(6) -0.05250(6) 0.03418(5) 0.03209(19) Uani 0.83 1 d P
V2 V -0.31938(6) -0.05250(6) 0.03418(5) 0.03209(19) Uani 0.17 1 d P
Mo3 Mo 0.15353(7) -0.15599(6) 0.05255(5) 0.0331(2) Uani 0.83 1 d P
V3 V 0.15353(7) -0.15599(6) 0.05255(5) 0.0331(2) Uani 0.17 1 d P
Mo4 Mo -0.17422(7) -0.22135(5) 0.06641(5) 0.03303(19) Uani 0.83 1 d P
V4 V -0.17422(7) -0.22135(5) 0.06641(5) 0.03303(19) Uani 0.17 1 d P
Mo5 Mo -0.08525(7) 0.16276(6) 0.18583(5) 0.0348(2) Uani 0.83 1 d P
V5 V -0.08525(7) 0.16276(6) 0.18583(5) 0.0348(2) Uani 0.17 1 d P
Mo6 Mo 0.23491(7) 0.20457(5) 0.16626(5) 0.03321(19) Uani 0.83 1 d P
V6 V 0.23491(7) 0.20457(5) 0.16626(5) 0.03321(19) Uani 0.17 1 d P
Mo7 Mo 0.89293(6) 0.45829(5) 0.55724(5) 0.03040(18) Uani 1 1 d .
P1 P 0.0000 0.0000 0.0000 0.0235(6) Uani 1 2 d S
V7 V 0.62310(11) 0.24941(10) 0.58984(9) 0.0302(3) Uani 1 1 d .
O1 O 0.9163(4) 0.4482(4) 0.4333(3) 0.0296(12) Uani 1 1 d .
O2 O 0.7548(4) 0.3542(4) 0.5530(4) 0.0407(14) Uani 1 1 d .
O3 O 0.0745(5) -0.0089(4) 0.3468(4) 0.0445(14) Uani 1 1 d .
O4 O 0.7058(5) 0.1954(4) 0.6264(4) 0.0417(14) Uani 1 1 d .
O5 O -0.0448(5) 0.0773(5) 0.2519(6) 0.080(2) Uani 1 1 d .
O6 O -0.1290(5) 0.2368(4) 0.2735(4) 0.0495(15) Uani 1 1 d .
O7 O 0.8476(5) 0.5582(4) 0.5966(4) 0.0432(14) Uani 1 1 d .
O8 O 0.3407(6) 0.3030(4) 0.2398(4) 0.0561(17) Uani 1 1 d .
O9 O -0.2195(6) -0.2646(5) -0.0587(4) 0.0624(19) Uani 1 1 d .
O10 O -0.2504(6) -0.3204(4) 0.1045(4) 0.0577(17) Uani 1 1 d .
O11 O 0.3326(7) 0.1452(5) 0.0899(4) 0.067(2) Uani 1 1 d .
O12 O -0.0906(5) -0.1227(5) 0.1918(4) 0.072(2) Uani 1 1 d .
O13 O -0.2845(7) -0.1475(5) 0.0839(4) 0.069(2) Uani 1 1 d .
O14 O 0.2888(6) -0.0488(4) 0.0325(4) 0.0638(19) Uani 1 1 d .
O15 O 0.2228(6) -0.2317(5) 0.0725(5) 0.0647(19) Uani 1 1 d .
O16 O -0.2408(6) 0.0495(4) 0.1425(4) 0.0604(18) Uani 1 1 d .
O17 O -0.4675(5) -0.0779(6) 0.0496(5) 0.071(2) Uani 1 1 d .
O18 O -0.1204(7) 0.2038(4) 0.0822(4) 0.074(2) Uani 1 1 d .
O19 O -0.0176(5) -0.2357(5) 0.0531(5) 0.078(2) Uani 1 1 d .
O20 O 0.1911(6) 0.1125(5) 0.2318(6) 0.082(2) Uani 1 1 d U
O21 O 0.1512(5) -0.0789(5) 0.1728(4) 0.072(2) Uani 1 1 d U
O22 O 0.0839(6) 0.2337(5) 0.1941(6) 0.079(2) Uani 1 1 d U
O1A O -0.0991(8) 0.0449(7) 0.0266(6) 0.027(2) Uani 0.50 1 d P
O2A O 0.0051(8) -0.0693(7) 0.0602(6) 0.022(2) Uani 0.50 1 d PU
O4A O 0.1265(7) 0.0817(6) 0.0093(6) 0.019(2) Uani 0.50 1 d P
O3A O 0.0358(8) 0.0665(7) 0.1053(6) 0.021(2) Uani 0.50 1 d P
N5 N 0.5612(6) 0.1689(5) 0.4473(4) 0.0329(15) Uani 1 1 d .
N4 N 0.6234(5) 0.3444(4) 0.7251(4) 0.0303(14) Uani 1 1 d .
N3 N 0.5015(6) 0.3419(5) 0.5695(4) 0.0342(15) Uani 1 1 d .
N1 N 0.9518(6) 0.4767(5) 0.7087(4) 0.0323(15) Uani 1 1 d .
N6 N 0.4516(5) 0.1421(5) 0.5986(4) 0.0315(15) Uani 1 1 d .
N2 N 0.9946(5) 0.3466(4) 0.5648(4) 0.0294(14) Uani 1 1 d .
C27 C 0.3961(7) 0.0398(6) 0.3384(5) 0.039(2) Uani 1 1 d .
H27A H 0.3188 -0.0121 0.3278 0.047 Uiso 1 1 calc R
C20 C 0.6821(7) 0.3397(6) 0.8033(5) 0.040(2) Uani 1 1 d .
H20A H 0.7239 0.2942 0.7963 0.048 Uiso 1 1 calc R
C25 C 0.3865(7) 0.0760(6) 0.5151(5) 0.0305(17) Uani 1 1 d .
C24 C 0.2745(8) 0.0007(6) 0.5135(6) 0.044(2) Uani 1 1 d .
H24A H 0.2307 -0.0429 0.4561 0.053 Uiso 1 1 calc R
C30 C 0.6216(8) 0.1903(7) 0.3733(6) 0.044(2) Uani 1 1 d .
H30A H 0.6998 0.2412 0.3851 0.053 Uiso 1 1 calc R
C21 C 0.4046(7) 0.1310(6) 0.6795(5) 0.0379(19) Uani 1 1 d .
H21A H 0.4485 0.1755 0.7365 0.045 Uiso 1 1 calc R
C26 C 0.4485(7) 0.0930(6) 0.4300(5) 0.0313(18) Uani 1 1 d .
C1 C 0.9331(8) 0.5486(6) 0.7771(6) 0.046(2) Uani 1 1 d .
H1A H 0.8887 0.5858 0.7608 0.055 Uiso 1 1 calc R
C22 C 0.2923(8) 0.0554(7) 0.6818(6) 0.042(2) Uani 1 1 d .
H22A H 0.2617 0.0493 0.7392 0.050 Uiso 1 1 calc R
C11 C 0.4343(7) 0.3327(6) 0.4905(6) 0.041(2) Uani 1 1 d .
H11A H 0.4374 0.2855 0.4353 0.049 Uiso 1 1 calc R
C5 C 1.0171(8) 0.4230(7) 0.7313(6) 0.045(2) Uani 1 1 d .
C28 C 0.4571(8) 0.0628(7) 0.2624(6) 0.050(2) Uani 1 1 d .
H28A H 0.4215 0.0273 0.2006 0.060 Uiso 1 1 calc R
C10 C 1.0089(8) 0.2811(6) 0.4886(6) 0.045(2) Uani 1 1 d .
H10A H 0.9792 0.2806 0.4291 0.054 Uiso 1 1 calc R
C15 C 0.4934(7) 0.4087(6) 0.6495(5) 0.0318(18) Uani 1 1 d .
C16 C 0.5652(7) 0.4117(6) 0.7359(5) 0.0373(19) Uani 1 1 d .
C6 C 1.0356(7) 0.3468(6) 0.6516(5) 0.0346(18) Uani 1 1 d .
C12 C 0.3610(8) 0.3890(7) 0.4860(7) 0.054(2) Uani 1 1 d .
H12A H 0.3171 0.3810 0.4290 0.064 Uiso 1 1 calc R
C29 C 0.5721(8) 0.1396(7) 0.2798(6) 0.053(2) Uani 1 1 d .
H29A H 0.6154 0.1569 0.2300 0.063 Uiso 1 1 calc R
C23 C 0.2278(8) -0.0097(7) 0.5979(7) 0.051(2) Uani 1 1 d .
H23A H 0.1526 -0.0609 0.5977 0.061 Uiso 1 1 calc R
C17 C 0.5672(9) 0.4769(7) 0.8244(6) 0.053(2) Uani 1 1 d .
H17A H 0.5287 0.5245 0.8303 0.064 Uiso 1 1 calc R
C19 C 0.6828(8) 0.3985(7) 0.8915(6) 0.051(2) Uani 1 1 d .
H19A H 0.7206 0.3904 0.9439 0.061 Uiso 1 1 calc R
C14 C 0.4223(8) 0.4681(7) 0.6498(6) 0.052(2) Uani 1 1 d .
H14A H 0.4205 0.5155 0.7054 0.063 Uiso 1 1 calc R
C9 C 1.0666(8) 0.2135(6) 0.4946(7) 0.055(3) Uani 1 1 d .
H9A H 1.0794 0.1707 0.4400 0.066 Uiso 1 1 calc R
C7 C 1.0910(9) 0.2779(7) 0.6618(7) 0.062(3) Uani 1 1 d .
H7A H 1.1182 0.2777 0.7217 0.074 Uiso 1 1 calc R
C18 C 0.6272(10) 0.4700(7) 0.9031(6) 0.061(3) Uani 1 1 d .
H18A H 0.6300 0.5128 0.9629 0.074 Uiso 1 1 calc R
C2 C 0.9767(10) 0.5703(7) 0.8716(6) 0.060(3) Uani 1 1 d .
H2A H 0.9596 0.6188 0.9186 0.072 Uiso 1 1 calc R
C13 C 0.3539(9) 0.4569(8) 0.5672(7) 0.056(3) Uani 1 1 d .
H13A H 0.3035 0.4950 0.5667 0.067 Uiso 1 1 calc R
C8 C 1.1046(10) 0.2108(7) 0.5826(8) 0.065(3) Uani 1 1 d .
H8A H 1.1394 0.1633 0.5882 0.079 Uiso 1 1 calc R
C3 C 1.0465(10) 0.5170(9) 0.8924(7) 0.077(3) Uani 1 1 d .
H3A H 1.0801 0.5312 0.9547 0.092 Uiso 1 1 calc R
C4 C 1.0675(9) 0.4429(9) 0.8229(7) 0.066(3) Uani 1 1 d .
H4A H 1.1148 0.4069 0.8376 0.079 Uiso 1 1 calc R
O1W O 0.6086(18) 0.3132(14) 1.1076(14) 0.125(7) Uani 0.50 1 d PU
O2W O 0.278(3) 0.618(2) 0.731(2) 0.195(11) Uani 0.50 1 d PU
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'
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'
P P 0.1023 0.0942 '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'
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
O3 Mo1 O12 103.3(3) . .
O3 Mo1 O5 101.4(3) . .
O12 Mo1 O5 94.1(3) . .
O3 Mo1 O21 101.1(3) . .
O12 Mo1 O21 90.6(3) . .
O5 Mo1 O21 155.3(3) . .
O3 Mo1 O20 99.0(3) . .
O12 Mo1 O20 157.5(3) . .
O5 Mo1 O20 84.4(3) . .
O21 Mo1 O20 82.0(3) . .
O3 Mo1 O3A 155.5(3) . .
O12 Mo1 O3A 97.1(3) . .
O5 Mo1 O3A 63.3(3) . .
O21 Mo1 O3A 92.0(3) . .
O20 Mo1 O3A 62.1(3) . .
O3 Mo1 O2A 160.6(3) . .
O12 Mo1 O2A 65.9(3) . .
O5 Mo1 O2A 95.7(3) . .
O21 Mo1 O2A 64.3(3) . .
O20 Mo1 O2A 91.8(3) . .
O3A Mo1 O2A 43.3(3) . .
O17 Mo2 O16 102.5(3) . .
O17 Mo2 O13 100.9(3) . .
O16 Mo2 O13 91.1(3) . .
O17 Mo2 O14 102.3(3) . 2
O16 Mo2 O14 88.1(2) . 2
O13 Mo2 O14 156.4(3) . 2
O17 Mo2 O11 100.5(3) . 2
O16 Mo2 O11 156.9(3) . 2
O13 Mo2 O11 86.4(2) . 2
O14 Mo2 O11 85.2(3) 2 2
O17 Mo2 O4A 159.1(3) . 2
O16 Mo2 O4A 93.4(3) . 2
O13 Mo2 O4A 64.9(3) . 2
O14 Mo2 O4A 91.6(3) 2 2
O11 Mo2 O4A 64.8(3) 2 2
O17 Mo2 O1A 160.2(3) . .
O16 Mo2 O1A 64.9(3) . .
O13 Mo2 O1A 94.8(3) . .
O14 Mo2 O1A 63.6(3) 2 .
O11 Mo2 O1A 92.4(3) 2 .
O4A Mo2 O1A 40.6(3) 2 .
O15 Mo3 O21 102.8(3) . .
O15 Mo3 O14 101.9(3) . .
O21 Mo3 O14 90.4(3) . .
O15 Mo3 O18 100.1(3) . 2
O21 Mo3 O18 157.1(3) . 2
O14 Mo3 O18 86.1(3) . 2
O15 Mo3 O19 100.7(3) . .
O21 Mo3 O19 89.1(3) . .
O14 Mo3 O19 156.8(3) . .
O18 Mo3 O19 85.4(3) 2 .
O15 Mo3 O2A 160.3(3) . .
O21 Mo3 O2A 66.7(3) . .
O14 Mo3 O2A 95.0(3) . .
O18 Mo3 O2A 91.0(3) 2 .
O19 Mo3 O2A 63.7(3) . .
O15 Mo3 O1A 158.4(3) . 2
O21 Mo3 O1A 94.2(3) . 2
O14 Mo3 O1A 64.1(3) . 2
O18 Mo3 O1A 64.0(3) 2 2
O19 Mo3 O1A 92.8(3) . 2
O2A Mo3 O1A 40.9(3) . 2
O10 Mo4 O9 103.8(3) . .
O10 Mo4 O19 101.2(3) . .
O9 Mo4 O19 93.1(3) . .
O10 Mo4 O13 102.3(3) . .
O9 Mo4 O13 90.9(3) . .
O19 Mo4 O13 154.4(3) . .
O10 Mo4 O12 98.9(3) . .
O9 Mo4 O12 157.3(3) . .
O19 Mo4 O12 84.2(2) . .
O13 Mo4 O12 82.4(3) . .
O10 Mo4 O4A 162.3(3) . 2
O9 Mo4 O4A 67.1(3) . 2
O19 Mo4 O4A 94.5(3) . 2
O13 Mo4 O4A 64.0(3) . 2
O12 Mo4 O4A 90.6(3) . 2
O10 Mo4 O2A 156.2(3) . .
O9 Mo4 O2A 95.1(3) . .
O19 Mo4 O2A 62.8(3) . .
O13 Mo4 O2A 91.7(3) . .
O12 Mo4 O2A 63.6(3) . .
O4A Mo4 O2A 41.0(3) 2 .
O6 Mo5 O22 101.9(3) . .
O6 Mo5 O18 101.9(3) . .
O22 Mo5 O18 92.8(3) . .
O6 Mo5 O5 100.5(3) . .
O22 Mo5 O5 87.9(3) . .
O18 Mo5 O5 157.0(3) . .
O6 Mo5 O16 100.8(3) . .
O22 Mo5 O16 157.0(3) . .
O18 Mo5 O16 86.2(3) . .
O5 Mo5 O16 84.3(3) . .
O6 Mo5 O3A 158.7(3) . .
O22 Mo5 O3A 64.8(3) . .
O18 Mo5 O3A 95.5(3) . .
O5 Mo5 O3A 64.1(3) . .
O16 Mo5 O3A 92.5(3) . .
O6 Mo5 O1A 157.9(3) . .
O22 Mo5 O1A 95.8(3) . .
O18 Mo5 O1A 63.7(3) . .
O5 Mo5 O1A 93.3(3) . .
O16 Mo5 O1A 63.3(3) . .
O3A Mo5 O1A 43.2(3) . .
O8 Mo6 O20 103.9(3) . .
O8 Mo6 O11 102.0(3) . .
O20 Mo6 O11 95.2(3) . .
O8 Mo6 O22 101.3(3) . .
O20 Mo6 O22 89.5(3) . .
O11 Mo6 O22 154.3(3) . .
O8 Mo6 O9 99.6(3) . 2
O20 Mo6 O9 155.9(3) . 2
O11 Mo6 O9 84.8(2) . 2
O22 Mo6 O9 80.9(3) . 2
O8 Mo6 O3A 159.6(3) . .
O20 Mo6 O3A 65.2(3) . .
O11 Mo6 O3A 96.3(3) . .
O22 Mo6 O3A 62.9(3) . .
O9 Mo6 O3A 90.8(3) 2 .
O7 Mo7 O2 102.9(3) . .
O7 Mo7 O1 106.6(2) . .
O2 Mo7 O1 103.9(2) . .
O7 Mo7 O1 92.6(2) . 2_766
O2 Mo7 O1 162.9(2) . 2_766
O1 Mo7 O1 78.0(2) . 2_766
O7 Mo7 N1 87.3(2) . .
O2 Mo7 N1 93.0(2) . .
O1 Mo7 N1 154.7(2) . .
O1 Mo7 N1 80.5(2) 2_766 .
O7 Mo7 N2 156.9(2) . .
O2 Mo7 N2 84.6(2) . .
O1 Mo7 N2 92.4(2) . .
O1 Mo7 N2 78.31(19) 2_766 .
N1 Mo7 N2 70.3(2) . .
O7 Mo7 Mo7 101.56(19) . 2_766
O2 Mo7 Mo7 143.53(18) . 2_766
O1 Mo7 Mo7 42.65(15) . 2_766
O1 Mo7 Mo7 35.31(12) 2_766 2_766
N1 Mo7 Mo7 114.81(16) . 2_766
N2 Mo7 Mo7 83.35(15) . 2_766
O1A P1 O1A 180.0(10) 2 .
O1A P1 O4A 111.0(5) 2 2
O1A P1 O4A 69.0(5) . 2
O1A P1 O4A 69.0(5) 2 .
O1A P1 O4A 111.0(5) . .
O4A P1 O4A 180.0(10) 2 .
O1A P1 O2A 68.8(5) 2 .
O1A P1 O2A 111.2(5) . .
O4A P1 O2A 70.0(5) 2 .
O4A P1 O2A 110.0(5) . .
O1A P1 O2A 111.2(5) 2 2
O1A P1 O2A 68.8(5) . 2
O4A P1 O2A 110.0(5) 2 2
O4A P1 O2A 70.0(5) . 2
O2A P1 O2A 180.0(8) . 2
O1A P1 O3A 72.1(5) 2 2
O1A P1 O3A 107.9(5) . 2
O4A P1 O3A 70.5(4) 2 2
O4A P1 O3A 109.5(4) . 2
O2A P1 O3A 107.1(5) . 2
O2A P1 O3A 72.9(5) 2 2
O1A P1 O3A 107.9(5) 2 .
O1A P1 O3A 72.1(5) . .
O4A P1 O3A 109.5(4) 2 .
O4A P1 O3A 70.5(4) . .
O2A P1 O3A 72.9(5) . .
O2A P1 O3A 107.1(5) 2 .
O3A P1 O3A 180.0(9) 2 .
O4 V7 O2 99.0(3) . .
O4 V7 N6 95.5(3) . .
O2 V7 N6 163.5(2) . .
O4 V7 N5 105.8(3) . .
O2 V7 N5 91.2(2) . .
N6 V7 N5 77.3(2) . .
O4 V7 N4 95.0(3) . .
O2 V7 N4 93.8(2) . .
N6 V7 N4 92.7(2) . .
N5 V7 N4 157.6(2) . .
O4 V7 N3 168.2(3) . .
O2 V7 N3 84.0(2) . .
N6 V7 N3 83.3(2) . .
N5 V7 N3 85.5(2) . .
N4 V7 N3 73.4(2) . .
Mo7 O1 Mo7 102.0(2) . 2_766
Mo7 O2 V7 161.9(3) . .
Mo1 O5 Mo5 139.1(4) . .
Mo4 O9 V6 138.0(3) . 2
Mo4 O9 Mo6 138.0(3) . 2
V6 O9 Mo6 0.00(3) 2 2
Mo6 O11 V2 139.6(4) . 2
Mo6 O11 Mo2 139.6(4) . 2
V2 O11 Mo2 0.00(6) 2 2
Mo1 O12 Mo4 138.5(4) . .
Mo2 O13 Mo4 138.3(4) . .
Mo3 O14 V2 138.8(4) . 2
Mo3 O14 Mo2 138.8(4) . 2
V2 O14 Mo2 0.00(5) 2 2
Mo2 O16 Mo5 139.6(4) . .
Mo5 O18 V3 140.6(4) . 2
Mo5 O18 Mo3 140.6(4) . 2
V3 O18 Mo3 0.00(5) 2 2
Mo4 O19 Mo3 140.2(4) . .
Mo6 O20 Mo1 139.5(4) . .
Mo3 O21 Mo1 136.8(4) . .
Mo5 O22 Mo6 137.8(4) . .
P1 O1A O4A 55.8(4) . 2
P1 O1A O2A 56.1(4) . 2
O4A O1A O2A 93.4(6) 2 2
P1 O1A O3A 55.5(4) . .
O4A O1A O3A 91.3(5) 2 .
O2A O1A O3A 89.8(6) 2 .
P1 O1A V3 124.9(5) . 2
O4A O1A V3 131.4(5) 2 2
O2A O1A V3 68.8(4) 2 2
O3A O1A V3 131.4(6) . 2
P1 O1A Mo3 124.9(5) . 2
O4A O1A Mo3 131.4(5) 2 2
O2A O1A Mo3 68.8(4) 2 2
O3A O1A Mo3 131.4(6) . 2
V3 O1A Mo3 0.00(4) 2 2
P1 O1A Mo2 125.0(5) . .
O4A O1A Mo2 69.3(4) 2 .
O2A O1A Mo2 136.7(6) 2 .
O3A O1A Mo2 128.3(5) . .
V3 O1A Mo2 92.8(3) 2 .
Mo3 O1A Mo2 92.8(3) 2 .
P1 O1A Mo5 121.6(5) . .
O4A O1A Mo5 132.0(6) 2 .
O2A O1A Mo5 126.2(6) 2 .
O3A O1A Mo5 66.1(4) . .
V3 O1A Mo5 91.6(3) 2 .
Mo3 O1A Mo5 91.6(3) 2 .
Mo2 O1A Mo5 91.6(3) . .
P1 O2A O1A 55.1(4) . 2
P1 O2A O4A 54.8(4) . 2
O1A O2A O4A 92.3(6) 2 2
P1 O2A Mo3 125.3(4) . .
O1A O2A Mo3 70.3(4) 2 .
O4A O2A Mo3 136.8(5) 2 .
P1 O2A Mo4 123.9(5) . .
O1A O2A Mo4 131.8(6) 2 .
O4A O2A Mo4 69.1(4) 2 .
Mo3 O2A Mo4 93.0(3) . .
P1 O2A Mo1 122.6(5) . .
O1A O2A Mo1 131.8(6) 2 .
O4A O2A Mo1 127.2(5) 2 .
Mo3 O2A Mo1 90.9(3) . .
Mo4 O2A Mo1 91.6(3) . .
P1 O4A O1A 55.2(4) . 2
P1 O4A O2A 55.2(4) . 2
O1A O4A O2A 92.8(6) 2 2
P1 O4A O3A 56.1(4) . .
O1A O4A O3A 90.7(6) 2 .
O2A O4A O3A 89.8(5) 2 .
P1 O4A Mo2 125.2(5) . 2
O1A O4A Mo2 70.0(4) 2 2
O2A O4A Mo2 131.2(5) 2 2
O3A O4A Mo2 133.7(5) . 2
P1 O4A V2 125.2(5) . 2
O1A O4A V2 70.0(4) 2 2
O2A O4A V2 131.2(5) 2 2
O3A O4A V2 133.7(5) . 2
Mo2 O4A V2 0.00(5) 2 2
P1 O4A Mo4 125.0(4) . 2
O1A O4A Mo4 136.5(5) 2 2
O2A O4A Mo4 69.9(4) 2 2
O3A O4A Mo4 127.2(5) . 2
Mo2 O4A Mo4 91.5(3) 2 2
V2 O4A Mo4 91.5(3) 2 2
P1 O3A O4A 53.4(4) . .
P1 O3A O1A 52.3(4) . .
O4A O3A O1A 87.8(5) . .
P1 O3A Mo5 123.0(4) . .
O4A O3A Mo5 130.4(5) . .
O1A O3A Mo5 70.7(4) . .
P1 O3A Mo6 124.7(4) . .
O4A O3A Mo6 71.4(4) . .
O1A O3A Mo6 135.9(5) . .
Mo5 O3A Mo6 93.4(3) . .
P1 O3A Mo1 121.1(4) . .
O4A O3A Mo1 132.9(5) . .
O1A O3A Mo1 127.9(5) . .
Mo5 O3A Mo1 93.5(3) . .
Mo6 O3A Mo1 92.8(3) . .
C30 N5 C26 118.6(7) . .
C30 N5 V7 124.9(6) . .
C26 N5 V7 116.5(5) . .
C16 N4 C20 118.0(7) . .
C16 N4 V7 120.8(5) . .
C20 N4 V7 121.1(5) . .
C11 N3 C15 117.4(7) . .
C11 N3 V7 127.9(5) . .
C15 N3 V7 114.6(5) . .
C1 N1 C5 119.1(7) . .
C1 N1 Mo7 119.7(5) . .
C5 N1 Mo7 120.8(5) . .
C21 N6 C25 118.3(7) . .
C21 N6 V7 124.7(5) . .
C25 N6 V7 117.0(5) . .
C10 N2 C6 119.4(7) . .
C10 N2 Mo7 122.9(5) . .
C6 N2 Mo7 117.7(5) . .
C28 C27 C26 120.6(8) . .
C28 C27 H27A 119.7 . .
C26 C27 H27A 119.7 . .
N4 C20 C19 122.8(8) . .
N4 C20 H20A 118.6 . .
C19 C20 H20A 118.6 . .
N6 C25 C24 121.4(7) . .
N6 C25 C26 114.0(7) . .
C24 C25 C26 124.6(7) . .
C25 C24 C23 119.3(8) . .
C25 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
N5 C30 C29 122.6(8) . .
N5 C30 H30A 118.7 . .
C29 C30 H30A 118.7 . .
N6 C21 C22 122.5(7) . .
N6 C21 H21A 118.7 . .
C22 C21 H21A 118.7 . .
N5 C26 C27 120.9(7) . .
N5 C26 C25 115.2(7) . .
C27 C26 C25 123.8(7) . .
N1 C1 C2 123.0(9) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C23 C22 C21 118.6(7) . .
C23 C22 H22A 120.7 . .
C21 C22 H22A 120.7 . .
N3 C11 C12 123.8(8) . .
N3 C11 H11A 118.1 . .
C12 C11 H11A 118.1 . .
N1 C5 C4 121.2(9) . .
N1 C5 C6 115.6(7) . .
C4 C5 C6 123.0(8) . .
C27 C28 C29 118.8(8) . .
C27 C28 H28A 120.6 . .
C29 C28 H28A 120.6 . .
N2 C10 C9 122.2(8) . .
N2 C10 H10A 118.9 . .
C9 C10 H10A 118.9 . .
N3 C15 C14 121.8(7) . .
N3 C15 C16 114.8(6) . .
C14 C15 C16 123.4(7) . .
N4 C16 C17 121.6(7) . .
N4 C16 C15 116.2(7) . .
C17 C16 C15 122.1(7) . .
N2 C6 C7 120.7(8) . .
N2 C6 C5 115.3(6) . .
C7 C6 C5 124.0(7) . .
C13 C12 C11 118.5(8) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
C28 C29 C30 118.6(8) . .
C28 C29 H29A 120.7 . .
C30 C29 H29A 120.7 . .
C22 C23 C24 119.8(8) . .
C22 C23 H23A 120.1 . .
C24 C23 H23A 120.1 . .
C18 C17 C16 119.1(8) . .
C18 C17 H17A 120.4 . .
C16 C17 H17A 120.4 . .
C20 C19 C18 119.7(8) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
C15 C14 C13 119.4(9) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C8 C9 C10 118.8(9) . .
C8 C9 H9A 120.6 . .
C10 C9 H9A 120.6 . .
C8 C7 C6 119.1(9) . .
C8 C7 H7A 120.5 . .
C6 C7 H7A 120.5 . .
C19 C18 C17 118.6(8) . .
C19 C18 H18A 120.7 . .
C17 C18 H18A 120.7 . .
C3 C2 C1 116.8(9) . .
C3 C2 H2A 121.6 . .
C1 C2 H2A 121.6 . .
C12 C13 C14 119.1(8) . .
C12 C13 H13A 120.4 . .
C14 C13 H13A 120.4 . .
C7 C8 C9 119.8(9) . .
C7 C8 H8A 120.1 . .
C9 C8 H8A 120.1 . .
C2 C3 C4 121.1(9) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C3 C4 C5 118.6(9) . .
C3 C4 H4A 120.7 . .
C5 C4 H4A 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O3 1.644(5) .
Mo1 O12 1.806(6) .
Mo1 O5 1.870(6) .
Mo1 O21 1.932(6) .
Mo1 O20 2.009(6) .
Mo1 O3A 2.477(8) .
Mo1 O2A 2.489(9) .
Mo2 O17 1.641(5) .
Mo2 O16 1.844(6) .
Mo2 O13 1.874(6) .
Mo2 O14 1.918(6) 2
Mo2 O11 1.940(6) 2
Mo2 O4A 2.451(8) 2
Mo2 O1A 2.462(9) .
Mo3 O15 1.643(5) .
Mo3 O21 1.839(6) .
Mo3 O14 1.884(6) .
Mo3 O18 1.906(6) 2
Mo3 O19 1.913(6) .
Mo3 O2A 2.430(8) .
Mo3 O1A 2.454(9) 2
Mo4 O10 1.657(5) .
Mo4 O9 1.788(6) .
Mo4 O19 1.882(6) .
Mo4 O13 1.902(6) .
Mo4 O12 2.010(6) .
Mo4 O4A 2.476(8) 2
Mo4 O2A 2.488(9) .
Mo5 O6 1.657(5) .
Mo5 O22 1.847(6) .
Mo5 O18 1.858(6) .
Mo5 O5 1.930(6) .
Mo5 O16 1.938(6) .
Mo5 O3A 2.411(9) .
Mo5 O1A 2.489(9) .
Mo6 O8 1.641(6) .
Mo6 O20 1.792(6) .
Mo6 O11 1.857(6) .
Mo6 O22 1.942(6) .
Mo6 O9 2.025(6) 2
Mo6 O3A 2.446(9) .
Mo7 O7 1.682(5) .
Mo7 O2 1.773(5) .
Mo7 O1 1.817(5) .
Mo7 O1 2.130(5) 2_766
Mo7 N1 2.235(6) .
Mo7 N2 2.328(6) .
Mo7 Mo7 3.0743(13) 2_766
P1 O1A 1.502(8) 2
P1 O1A 1.502(8) .
P1 O4A 1.512(8) 2
P1 O4A 1.512(8) .
P1 O2A 1.520(8) .
P1 O2A 1.520(8) 2
P1 O3A 1.564(9) 2
P1 O3A 1.564(9) .
V7 O4 1.588(5) .
V7 O2 1.950(5) .
V7 N6 2.088(6) .
V7 N5 2.096(6) .
V7 N4 2.110(6) .
V7 N3 2.310(6) .
O1 Mo7 2.130(5) 2_766
O9 V6 2.025(6) 2
O9 Mo6 2.025(6) 2
O11 V2 1.940(6) 2
O11 Mo2 1.940(6) 2
O14 V2 1.918(6) 2
O14 Mo2 1.918(6) 2
O18 V3 1.906(6) 2
O18 Mo3 1.906(6) 2
O1A O4A 1.706(12) 2
O1A O2A 1.707(12) 2
O1A O3A 1.806(12) .
O1A V3 2.454(9) 2
O1A Mo3 2.454(9) 2
O2A O1A 1.707(12) 2
O2A O4A 1.739(12) 2
O4A O1A 1.706(12) 2
O4A O2A 1.739(12) 2
O4A O3A 1.776(12) .
O4A Mo2 2.451(8) 2
O4A V2 2.451(8) 2
O4A Mo4 2.476(8) 2
N5 C30 1.343(9) .
N5 C26 1.356(9) .
N4 C16 1.343(9) .
N4 C20 1.351(9) .
N3 C11 1.335(9) .
N3 C15 1.348(9) .
N1 C1 1.333(9) .
N1 C5 1.347(9) .
N6 C21 1.333(9) .
N6 C25 1.369(9) .
N2 C10 1.326(10) .
N2 C6 1.350(9) .
C27 C28 1.377(11) .
C27 C26 1.378(10) .
C27 H27A 0.9300 .
C20 C19 1.355(11) .
C20 H20A 0.9300 .
C25 C24 1.375(10) .
C25 C26 1.479(10) .
C24 C23 1.377(11) .
C24 H24A 0.9300 .
C30 C29 1.388(11) .
C30 H30A 0.9300 .
C21 C22 1.392(10) .
C21 H21A 0.9300 .
C1 C2 1.385(12) .
C1 H1A 0.9300 .
C22 C23 1.367(11) .
C22 H22A 0.9300 .
C11 C12 1.371(11) .
C11 H11A 0.9300 .
C5 C4 1.375(11) .
C5 C6 1.467(11) .
C28 C29 1.380(12) .
C28 H28A 0.9300 .
C10 C9 1.381(11) .
C10 H10A 0.9300 .
C15 C14 1.378(10) .
C15 C16 1.486(10) .
C16 C17 1.395(11) .
C6 C7 1.397(11) .
C12 C13 1.364(12) .
C12 H12A 0.9300 .
C29 H29A 0.9300 .
C23 H23A 0.9300 .
C17 C18 1.379(12) .
C17 H17A 0.9300 .
C19 C18 1.376(12) .
C19 H19A 0.9300 .
C14 C13 1.377(12) .
C14 H14A 0.9300 .
C9 C8 1.371(13) .
C9 H9A 0.9300 .
C7 C8 1.364(13) .
C7 H7A 0.9300 .
C18 H18A 0.9300 .
C2 C3 1.371(14) .
C2 H2A 0.9300 .
C13 H13A 0.9300 .
C8 H8A 0.9300 .
C3 C4 1.375(14) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
