#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306932.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_4306932
loop_
_publ_author_name
'Chunyan Sun'
'Yangguang Li'
'Enbo Wang'
'Dongrong Xiao'
'Haiyan An'
'Lin Xu'
_publ_section_title
;
A Series of New Organic-Inorganic Molybdenum Arsenate Complexes Based on
[(ZnO6)(As3O3)2Mo6O18]4- and [HxAs2Mo6O26](6-x)- Clusters as SBUs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1563
_journal_page_last               1574
_journal_paper_doi               10.1021/ic061227j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C30 H40 As2 Mo6 N6 O31'
_chemical_formula_weight         1706.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.795(2)
_cell_length_b                   24.301(5)
_cell_length_c                   17.028(3)
_cell_measurement_reflns_used    44760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     4864.7(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP diffractomete'
_diffrn_measurement_method       'Oscillation 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44760
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+7.6555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                9120
_reflns_number_total             10926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061227jsi20061203_101442.cif
_cod_data_source_block           s33a
_cod_original_cell_volume        4864.9(17)
_cod_database_code               4306932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
As1 As 0.92343(4) 0.164624(18) 0.64952(3) 0.02708(10) Uani 1 1 d . . .
As2 As 1.10879(4) 0.165835(17) 0.83918(2) 0.02469(10) Uani 1 1 d . . .
Mo1 Mo 0.91925(3) 0.057390(15) 0.80177(2) 0.03058(9) Uani 1 1 d . . .
Mo2 Mo 1.13877(3) 0.066346(15) 0.68623(2) 0.03212(10) Uani 1 1 d . . .
Mo3 Mo 1.21779(3) 0.196267(16) 0.65254(2) 0.02935(9) Uani 1 1 d . . .
Mo4 Mo 1.20989(4) 0.308244(16) 0.80196(2) 0.03218(10) Uani 1 1 d . . .
Mo5 Mo 0.96354(4) 0.300656(16) 0.86804(2) 0.03275(10) Uani 1 1 d . . .
Mo6 Mo 0.78997(3) 0.179618(16) 0.82319(2) 0.02978(9) Uani 1 1 d . . .
OW1 O 1.0253(3) 0.30550(14) 0.7438(2) 0.0392(8) Uani 1 1 d . . .
O1 O 0.9281(3) 0.03632(16) 0.8969(2) 0.0456(9) Uani 1 1 d . . .
O2 O 0.8582(3) 0.00314(14) 0.7496(2) 0.0447(8) Uani 1 1 d . . .
OW2 O 0.9248(7) 0.3801(3) 0.6495(4) 0.125(3) Uani 1 1 d . . .
O3 O 1.0916(3) 0.01694(14) 0.6205(2) 0.0484(9) Uani 1 1 d . . .
OW3 O 0.6569(7) -0.0541(3) 0.7464(5) 0.144(3) Uani 1 1 d . . .
O4 O 1.2751(3) 0.04775(15) 0.7140(2) 0.0455(9) Uani 1 1 d . . .
OW4 O 0.7585(6) 0.3046(3) 0.6540(4) 0.114(2) Uani 1 1 d . . .
O5 O 1.3573(3) 0.17879(15) 0.6691(2) 0.0450(9) Uani 1 1 d . . .
OW5 O 0.7231(5) 0.2437(2) 0.5187(3) 0.0875(17) Uani 1 1 d . . .
O6 O 1.2103(3) 0.22840(14) 0.5636(2) 0.0424(8) Uani 1 1 d . . .
O7 O 1.3291(3) 0.29112(15) 0.8623(2) 0.0438(8) Uani 1 1 d . . .
O8 O 1.2439(3) 0.36851(15) 0.7599(2) 0.0484(9) Uani 1 1 d . . .
O9 O 0.8815(3) 0.35900(15) 0.8584(2) 0.0492(9) Uani 1 1 d . . .
O10 O 0.9531(3) 0.28023(16) 0.9621(2) 0.0454(9) Uani 1 1 d . . .
O11 O 0.6520(3) 0.19607(14) 0.7995(2) 0.0396(8) Uani 1 1 d . . .
O12 O 0.7975(3) 0.17447(15) 0.9239(2) 0.0414(8) Uani 1 1 d . . .
O13 O 1.0757(3) 0.04622(13) 0.7832(2) 0.0384(8) Uani 1 1 d . . .
O14 O 1.1590(3) 0.12549(13) 0.61218(18) 0.0329(7) Uani 1 1 d . . .
O15 O 1.2237(3) 0.25851(14) 0.7200(2) 0.0386(8) Uani 1 1 d . . .
O16 O 1.1112(3) 0.33472(13) 0.8776(2) 0.0378(7) Uani 1 1 d . . .
O17 O 0.8654(3) 0.24856(13) 0.8155(2) 0.0360(7) Uani 1 1 d . . .
O18 O 0.7852(3) 0.10261(13) 0.79672(18) 0.0328(7) Uani 1 1 d . . .
O19 O 1.0268(3) 0.21144(12) 0.66227(18) 0.0311(7) Uani 1 1 d . . .
O20 O 1.1779(3) 0.14798(12) 0.76012(17) 0.0286(6) Uani 1 1 d . . .
O21 O 1.1101(3) 0.23369(12) 0.85495(18) 0.0314(7) Uani 1 1 d . . .
O22 O 0.9729(3) 0.14377(13) 0.8294(2) 0.0352(7) Uani 1 1 d . . .
O23 O 0.8073(3) 0.18439(13) 0.69187(18) 0.0316(7) Uani 1 1 d . . .
O24 O 0.9584(3) 0.10021(13) 0.6800(2) 0.0393(8) Uani 1 1 d . . .
O25 O 1.1759(3) 0.13699(16) 0.9204(2) 0.0460(9) Uani 1 1 d . . .
O26 O 0.8887(3) 0.15847(16) 0.55027(19) 0.0451(9) Uani 1 1 d . . .
C1 C 0.5611(6) 0.1360(3) 0.5758(4) 0.0692(19) Uani 1 1 d . . .
H1B H 0.5806 0.1672 0.5482 0.083 Uiso 1 1 calc R . .
C2 C 0.4745(6) 0.1014(3) 0.5442(4) 0.0656(19) Uani 1 1 d . . .
H2B H 0.4344 0.1105 0.4968 0.079 Uiso 1 1 calc R . .
C3 C 0.4486(4) 0.0546(2) 0.5823(3) 0.0369(10) Uani 1 1 d . . .
C4 C 0.5063(6) 0.0451(3) 0.6546(4) 0.073(2) Uani 1 1 d . . .
H4B H 0.4894 0.0143 0.6840 0.088 Uiso 1 1 calc R . .
C5 C 0.5895(6) 0.0816(3) 0.6830(4) 0.073(2) Uani 1 1 d . . .
H5A H 0.6288 0.0750 0.7316 0.087 Uiso 1 1 calc R . .
C6 C 0.2257(5) -0.0145(3) 0.4433(4) 0.0594(16) Uani 1 1 d . . .
H6A H 0.1881 -0.0086 0.3938 0.071 Uiso 1 1 calc R . .
C7 C 0.3054(5) 0.0245(2) 0.4748(3) 0.0490(13) Uani 1 1 d . . .
H7A H 0.3199 0.0562 0.4466 0.059 Uiso 1 1 calc R . .
C8 C 0.3616(4) 0.0153(2) 0.5474(3) 0.0338(10) Uani 1 1 d . . .
C9 C 0.3357(5) -0.0324(2) 0.5861(3) 0.0513(14) Uani 1 1 d . . .
H9A H 0.3723 -0.0405 0.6352 0.062 Uiso 1 1 calc R . .
C10 C 0.2568(6) -0.0674(2) 0.5525(4) 0.0611(16) Uani 1 1 d . . .
H10A H 0.2394 -0.0989 0.5801 0.073 Uiso 1 1 calc R . .
C11 C 1.0402(8) -0.1067(4) 0.9183(4) 0.094(3) Uani 1 1 d . . .
H11A H 1.0468 -0.0768 0.9526 0.113 Uiso 1 1 calc R . .
C12 C 1.0030(7) -0.0992(3) 0.8394(4) 0.069(2) Uani 1 1 d . . .
H12A H 0.9848 -0.0643 0.8199 0.083 Uiso 1 1 calc R . .
C13 C 0.9936(4) -0.1443(2) 0.7910(3) 0.0392(11) Uani 1 1 d . . .
C14 C 1.0208(6) -0.1956(3) 0.8224(4) 0.0559(16) Uani 1 1 d . . .
H14A H 1.0134 -0.2269 0.7908 0.067 Uiso 1 1 calc R . .
C15 C 1.0583(6) -0.2002(4) 0.8998(4) 0.075(2) Uani 1 1 d . . .
H15A H 1.0785 -0.2344 0.9209 0.090 Uiso 1 1 calc R . .
C16 C 0.9650(5) -0.0942(2) 0.5822(3) 0.0449(12) Uani 1 1 d . . .
H16A H 0.9921 -0.0660 0.5518 0.054 Uiso 1 1 calc R . .
C17 C 0.9965(5) -0.0963(2) 0.6615(3) 0.0431(12) Uani 1 1 d . . .
H17A H 1.0440 -0.0695 0.6851 0.052 Uiso 1 1 calc R . .
C18 C 0.9570(4) -0.13870(18) 0.7059(3) 0.0326(10) Uani 1 1 d . . .
C19 C 0.8823(5) -0.1765(2) 0.6690(3) 0.0506(14) Uani 1 1 d . . .
H19A H 0.8517 -0.2044 0.6981 0.061 Uiso 1 1 calc R . .
C20 C 0.8538(5) -0.1728(3) 0.5904(3) 0.0543(15) Uani 1 1 d . . .
H20A H 0.8050 -0.1987 0.5656 0.065 Uiso 1 1 calc R . .
C21 C 0.7263(7) -0.0271(4) 0.9788(5) 0.088(3) Uani 1 1 d . . .
H21A H 0.7480 -0.0540 0.9441 0.105 Uiso 1 1 calc R . .
C22 C 0.6675(7) 0.0193(3) 0.9485(5) 0.075(2) Uani 1 1 d . . .
H22A H 0.6521 0.0230 0.8944 0.090 Uiso 1 1 calc R . .
C23 C 0.6328(5) 0.0589(3) 0.9973(4) 0.0542(15) Uani 1 1 d . . .
C24 C 0.6610(7) 0.0518(4) 1.0773(5) 0.082(2) Uani 1 1 d . . .
H24A H 0.6393 0.0777 1.1134 0.099 Uiso 1 1 calc R . .
C25 C 0.7225(8) 0.0050(3) 1.1031(5) 0.084(2) Uani 1 1 d . . .
H25A H 0.7438 0.0009 1.1565 0.101 Uiso 1 1 calc R . .
C26 C 0.4384(5) 0.1495(3) 0.8680(4) 0.0627(18) Uani 1 1 d . . .
H26A H 0.3944 0.1477 0.8202 0.075 Uiso 1 1 calc R . .
C27 C 0.5000(5) 0.1041(3) 0.8959(4) 0.0542(15) Uani 1 1 d . . .
H27A H 0.4967 0.0714 0.8673 0.065 Uiso 1 1 calc R . .
C28 C 0.5659(5) 0.1075(3) 0.9659(4) 0.0496(14) Uani 1 1 d . . .
C29 C 0.5688(6) 0.1567(3) 1.0063(5) 0.0678(18) Uani 1 1 d . . .
H29A H 0.6142 0.1601 1.0533 0.081 Uiso 1 1 calc R . .
C30 C 0.5052(6) 0.2008(3) 0.9776(5) 0.074(2) Uani 1 1 d . . .
H30A H 0.5061 0.2338 1.0054 0.089 Uiso 1 1 calc R . .
N1 N 0.6139(4) 0.1248(2) 0.6430(3) 0.0543(13) Uani 1 1 d . . .
H1A H 0.6667 0.1466 0.6620 0.065 Uiso 1 1 calc R . .
N2 N 0.2039(4) -0.0591(2) 0.4830(3) 0.0565(13) Uani 1 1 d . . .
H2A H 0.1551 -0.0826 0.4635 0.068 Uiso 1 1 calc R . .
N3 N 1.0660(5) -0.1570(4) 0.9438(3) 0.081(2) Uani 1 1 d . . .
H3A H 1.0892 -0.1611 0.9926 0.097 Uiso 1 1 calc R . .
N4 N 0.8954(4) -0.1324(2) 0.5487(3) 0.0455(11) Uani 1 1 d . . .
H4A H 0.8771 -0.1308 0.4988 0.055 Uiso 1 1 calc R . .
N5 N 0.7514(5) -0.0338(3) 1.0537(4) 0.0757(18) Uani 1 1 d . . .
H5 H 0.7862 -0.0630 1.0711 0.076 Uiso 1 1 calc R . .
N6 N 0.4424(5) 0.1957(2) 0.9098(4) 0.0652(16) Uani 1 1 d . . .
H6 H 0.4027 0.2235 0.8922 0.065 Uiso 1 1 calc R . .
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'
As As 0.0499 2.0058 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 As1 O23 111.35(15) . . ?
O19 As1 O24 115.72(17) . . ?
O23 As1 O24 108.81(16) . . ?
O19 As1 O26 107.57(17) . . ?
O23 As1 O26 108.18(17) . . ?
O24 As1 O26 104.76(18) . . ?
O21 As2 O25 106.29(18) . . ?
O21 As2 O22 109.04(15) . . ?
O25 As2 O22 109.13(18) . . ?
O21 As2 O20 112.55(14) . . ?
O25 As2 O20 108.78(17) . . ?
O22 As2 O20 110.90(16) . . ?
O1 Mo1 O2 104.68(18) . . ?
O1 Mo1 O13 97.45(17) . . ?
O2 Mo1 O13 100.10(16) . . ?
O1 Mo1 O18 101.66(16) . . ?
O2 Mo1 O18 96.12(16) . . ?
O13 Mo1 O18 150.85(13) . . ?
O1 Mo1 O22 95.05(16) . . ?
O2 Mo1 O22 158.79(15) . . ?
O13 Mo1 O22 84.71(13) . . ?
O18 Mo1 O22 71.93(12) . . ?
O1 Mo1 O24 163.11(16) . . ?
O2 Mo1 O24 89.31(15) . . ?
O13 Mo1 O24 70.34(13) . . ?
O18 Mo1 O24 85.90(12) . . ?
O22 Mo1 O24 72.74(12) . . ?
O4 Mo2 O3 104.28(19) . . ?
O4 Mo2 O13 96.67(17) . . ?
O3 Mo2 O13 104.82(16) . . ?
O4 Mo2 O14 102.41(16) . . ?
O3 Mo2 O14 98.37(16) . . ?
O13 Mo2 O14 145.18(13) . . ?
O4 Mo2 O24 165.64(16) . . ?
O3 Mo2 O24 88.27(16) . . ?
O13 Mo2 O24 73.00(14) . . ?
O14 Mo2 O24 82.25(13) . . ?
O4 Mo2 O20 86.32(15) . . ?
O3 Mo2 O20 167.41(16) . . ?
O13 Mo2 O20 80.22(12) . . ?
O14 Mo2 O20 72.33(12) . . ?
O24 Mo2 O20 82.16(11) . . ?
O6 Mo3 O5 104.01(18) . . ?
O6 Mo3 O15 99.75(16) . . ?
O5 Mo3 O15 96.38(17) . . ?
O6 Mo3 O14 95.71(15) . . ?
O5 Mo3 O14 98.59(16) . . ?
O15 Mo3 O14 155.17(13) . . ?
O6 Mo3 O20 164.32(15) . . ?
O5 Mo3 O20 89.90(15) . . ?
O15 Mo3 O20 85.60(13) . . ?
O14 Mo3 O20 74.75(12) . . ?
O6 Mo3 O19 90.57(15) . . ?
O5 Mo3 O19 165.35(15) . . ?
O15 Mo3 O19 79.46(13) . . ?
O14 Mo3 O19 81.08(12) . . ?
O20 Mo3 O19 75.84(11) . . ?
O8 Mo4 O7 104.54(19) . . ?
O8 Mo4 O15 101.91(17) . . ?
O7 Mo4 O15 99.97(17) . . ?
O8 Mo4 O16 99.86(16) . . ?
O7 Mo4 O16 101.02(16) . . ?
O15 Mo4 O16 144.71(14) . . ?
O8 Mo4 OW1 95.20(17) . . ?
O7 Mo4 OW1 160.06(15) . . ?
O15 Mo4 OW1 78.30(14) . . ?
O16 Mo4 OW1 72.33(14) . . ?
O8 Mo4 O21 164.01(16) . . ?
O7 Mo4 O21 89.71(15) . . ?
O15 Mo4 O21 82.31(12) . . ?
O16 Mo4 O21 69.79(12) . . ?
OW1 Mo4 O21 70.35(12) . . ?
O8 Mo4 Mo5 116.79(13) . . ?
O7 Mo4 Mo5 119.74(12) . . ?
O15 Mo4 Mo5 111.25(10) . . ?
O16 Mo4 Mo5 33.48(10) . . ?
OW1 Mo4 Mo5 45.72(8) . . ?
O21 Mo4 Mo5 48.11(7) . . ?
O10 Mo5 O9 104.42(19) . . ?
O10 Mo5 O17 99.39(17) . . ?
O9 Mo5 O17 100.91(17) . . ?
O10 Mo5 O16 100.41(17) . . ?
O9 Mo5 O16 98.76(17) . . ?
O17 Mo5 O16 147.52(14) . . ?
O10 Mo5 OW1 160.21(16) . . ?
O9 Mo5 OW1 95.06(16) . . ?
O17 Mo5 OW1 79.96(13) . . ?
O16 Mo5 OW1 72.75(13) . . ?
O10 Mo5 O21 89.83(15) . . ?
O9 Mo5 O21 163.08(15) . . ?
O17 Mo5 O21 85.40(13) . . ?
O16 Mo5 O21 69.22(12) . . ?
OW1 Mo5 O21 70.39(11) . . ?
O10 Mo5 Mo4 119.13(13) . . ?
O9 Mo5 Mo4 116.04(14) . . ?
O17 Mo5 Mo4 114.20(10) . . ?
O16 Mo5 Mo4 33.32(10) . . ?
OW1 Mo5 Mo4 46.32(9) . . ?
O21 Mo5 Mo4 47.58(7) . . ?
O11 Mo6 O12 103.09(17) . . ?
O11 Mo6 O17 102.79(16) . . ?
O12 Mo6 O17 98.41(16) . . ?
O11 Mo6 O18 99.46(15) . . ?
O12 Mo6 O18 99.29(16) . . ?
O17 Mo6 O18 147.50(13) . . ?
O11 Mo6 O23 85.09(14) . . ?
O12 Mo6 O23 171.80(14) . . ?
O17 Mo6 O23 78.89(13) . . ?
O18 Mo6 O23 79.74(12) . . ?
O11 Mo6 O22 166.36(15) . . ?
O12 Mo6 O22 87.38(15) . . ?
O17 Mo6 O22 84.01(13) . . ?
O18 Mo6 O22 69.84(12) . . ?
O23 Mo6 O22 84.65(12) . . ?
Mo5 OW1 Mo4 87.96(13) . . ?
Mo1 O13 Mo2 123.29(19) . . ?
Mo2 O14 Mo3 118.78(16) . . ?
Mo4 O15 Mo3 165.8(2) . . ?
Mo4 O16 Mo5 113.19(16) . . ?
Mo5 O17 Mo6 145.8(2) . . ?
Mo1 O18 Mo6 122.47(16) . . ?
As1 O19 Mo3 126.19(16) . . ?
As2 O20 Mo3 131.33(16) . . ?
As2 O20 Mo2 123.53(15) . . ?
Mo3 O20 Mo2 92.79(11) . . ?
As2 O21 Mo4 133.60(16) . . ?
As2 O21 Mo5 133.44(16) . . ?
Mo4 O21 Mo5 84.31(10) . . ?
As2 O22 Mo1 124.83(16) . . ?
As2 O22 Mo6 139.29(17) . . ?
Mo1 O22 Mo6 95.55(12) . . ?
As1 O23 Mo6 123.67(17) . . ?
As1 O24 Mo2 123.60(16) . . ?
As1 O24 Mo1 127.46(17) . . ?
Mo2 O24 Mo1 92.70(13) . . ?
N1 C1 C2 120.1(6) . . ?
C3 C2 C1 120.5(6) . . ?
C2 C3 C4 117.0(5) . . ?
C2 C3 C8 121.5(5) . . ?
C4 C3 C8 121.5(5) . . ?
C5 C4 C3 119.4(6) . . ?
N1 C5 C4 121.2(6) . . ?
N2 C6 C7 120.6(6) . . ?
C8 C7 C6 119.5(5) . . ?
C7 C8 C9 117.2(5) . . ?
C7 C8 C3 121.4(5) . . ?
C9 C8 C3 121.4(5) . . ?
C10 C9 C8 119.9(6) . . ?
N2 C10 C9 123.1(6) . . ?
N3 C11 C12 118.9(7) . . ?
C13 C12 C11 118.7(7) . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 C18 121.1(5) . . ?
C14 C13 C18 120.1(5) . . ?
C15 C14 C13 119.7(7) . . ?
N3 C15 C14 120.0(7) . . ?
N4 C16 C17 120.1(5) . . ?
C16 C17 C18 119.5(5) . . ?
C17 C18 C19 118.3(5) . . ?
C17 C18 C13 121.3(5) . . ?
C19 C18 C13 120.4(4) . . ?
C20 C19 C18 120.1(5) . . ?
N4 C20 C19 120.2(5) . . ?
N5 C21 C22 122.0(8) . . ?
C23 C22 C21 120.8(7) . . ?
C22 C23 C24 116.9(6) . . ?
C22 C23 C28 121.3(6) . . ?
C24 C23 C28 121.8(7) . . ?
C23 C24 C25 119.1(8) . . ?
N5 C25 C24 122.1(7) . . ?
N6 C26 C27 119.7(7) . . ?
C28 C27 C26 119.6(7) . . ?
C29 C28 C27 118.5(6) . . ?
C29 C28 C23 121.0(6) . . ?
C27 C28 C23 120.5(6) . . ?
C28 C29 C30 120.5(7) . . ?
N6 C30 C29 119.2(7) . . ?
C1 N1 C5 121.7(6) . . ?
C6 N2 C10 119.7(5) . . ?
C15 N3 C11 123.9(6) . . ?
C20 N4 C16 121.7(5) . . ?
C21 N5 C25 119.1(7) . . ?
C30 N6 C26 122.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O19 1.669(3) . ?
As1 O23 1.670(3) . ?
As1 O24 1.689(3) . ?
As1 O26 1.713(3) . ?
As2 O21 1.670(3) . ?
As2 O25 1.689(3) . ?
As2 O22 1.686(3) . ?
As2 O20 1.686(3) . ?
Mo1 O1 1.695(3) . ?
Mo1 O2 1.715(3) . ?
Mo1 O13 1.916(3) . ?
Mo1 O18 1.922(3) . ?
Mo1 O22 2.232(3) . ?
Mo1 O24 2.398(3) . ?
Mo2 O4 1.700(4) . ?
Mo2 O3 1.704(4) . ?
Mo2 O13 1.928(3) . ?
Mo2 O14 1.939(3) . ?
Mo2 O24 2.276(3) . ?
Mo2 O20 2.374(3) . ?
Mo3 O6 1.699(3) . ?
Mo3 O5 1.701(4) . ?
Mo3 O15 1.897(3) . ?
Mo3 O14 1.958(3) . ?
Mo3 O20 2.257(3) . ?
Mo3 O19 2.302(3) . ?
Mo4 O8 1.692(4) . ?
Mo4 O7 1.724(4) . ?
Mo4 O15 1.864(3) . ?
Mo4 O16 1.915(3) . ?
Mo4 OW1 2.320(4) . ?
Mo4 O21 2.378(3) . ?
Mo4 Mo5 3.2050(9) . ?
Mo5 O10 1.691(4) . ?
Mo5 O9 1.717(4) . ?
Mo5 O17 1.891(3) . ?
Mo5 O16 1.924(3) . ?
Mo5 OW1 2.296(3) . ?
Mo5 O21 2.398(3) . ?
Mo6 O11 1.693(3) . ?
Mo6 O12 1.714(3) . ?
Mo6 O17 1.907(3) . ?
Mo6 O18 1.925(3) . ?
Mo6 O23 2.265(3) . ?
Mo6 O22 2.321(3) . ?
C1 N1 1.288(8) . ?
C1 C2 1.396(9) . ?
C2 C3 1.355(8) . ?
C3 C4 1.378(8) . ?
C3 C8 1.490(7) . ?
C4 C5 1.381(9) . ?
C5 N1 1.297(8) . ?
C6 N2 1.314(8) . ?
C6 C7 1.411(8) . ?
C7 C8 1.373(7) . ?
C8 C9 1.380(7) . ?
C9 C10 1.353(9) . ?
C10 N2 1.308(8) . ?
C11 N3 1.325(11) . ?
C11 C12 1.391(9) . ?
C12 C13 1.372(8) . ?
C13 C14 1.385(7) . ?
C13 C18 1.484(7) . ?
C14 C15 1.359(10) . ?
C15 N3 1.288(10) . ?
C16 N4 1.338(7) . ?
C16 C17 1.371(7) . ?
C17 C18 1.380(7) . ?
C18 C19 1.388(7) . ?
C19 C20 1.356(8) . ?
C20 N4 1.329(7) . ?
C21 N5 1.295(10) . ?
C21 C22 1.401(9) . ?
C22 C23 1.355(10) . ?
C23 C24 1.388(9) . ?
C23 C28 1.496(8) . ?
C24 C25 1.400(10) . ?
C25 N5 1.325(10) . ?
C26 N6 1.329(9) . ?
C26 C27 1.384(8) . ?
C27 C28 1.372(9) . ?
C28 C29 1.379(10) . ?
C29 C30 1.375(10) . ?
C30 N6 1.326(10) . ?
