#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306933.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_4306933
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            'C25 H32.5 As2 Mo6 N5 O29.25'
_chemical_formula_weight         1596.54
_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                100.15(3)
_cell_angle_beta                 93.02(3)
_cell_angle_gamma                111.94(3)
_cell_formula_units_Z            2
_cell_length_a                   11.225(2)
_cell_length_b                   14.065(3)
_cell_length_c                   15.201(3)
_cell_measurement_reflns_used    17218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     2172.7(9)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17218
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1539
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0468
_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)+(0.0450P)²+7.9926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                5637
_reflns_number_total             7610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061227jsi20061203_101511.cif
_cod_data_source_block           s37a
_cod_original_cell_volume        2172.9(7)
_cod_original_formula_sum        'C25 H32.50 As2 Mo6 N5 O29.25'
_cod_database_code               4306933
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.33683(10) 0.86909(7) 0.06976(6) 0.0522(2) Uani 1 1 d . . .
Mo2 Mo 1.02641(9) 0.76720(6) 0.00847(5) 0.0416(2) Uani 1 1 d . . .
Mo3 Mo 1.42847(7) 0.78107(5) 0.26660(5) 0.03154(18) Uani 1 1 d . . .
Mo4 Mo 0.93222(7) 0.66028(5) 0.38113(4) 0.02634(16) Uani 1 1 d . . .
Mo5 Mo 1.25270(7) 0.76547(6) 0.44028(4) 0.03116(18) Uani 1 1 d . . .
Mo6 Mo 0.84803(7) 0.59094(5) 0.15516(4) 0.02692(17) Uani 1 1 d . . .
As1 As 1.13164(8) 0.56833(6) 0.23769(5) 0.02423(18) Uani 1 1 d . . .
As2 As 1.12899(8) 0.83275(6) 0.24951(5) 0.02322(18) Uani 1 1 d . . .
O1 O 1.1224(6) 0.9483(4) 0.2898(4) 0.0394(14) Uani 1 1 d . A .
O2 O 1.4062(9) 0.9962(6) 0.1219(6) 0.089(3) Uani 1 1 d . . .
O3 O 0.9748(8) 0.7006(6) -0.1009(4) 0.067(2) Uani 1 1 d U . .
O4 O 1.1936(7) 0.8600(5) -0.0096(4) 0.0492(17) Uani 1 1 d . . .
O5 O 1.0398(18) 0.5749(16) 0.1562(6) 0.033(4) Uani 0.61(4) 1 d PU A 1
O5A O 0.990(2) 0.524(2) 0.1636(11) 0.024(6) Uani 0.39(4) 1 d PU A 2
O6 O 0.9504(7) 0.8509(5) 0.0247(4) 0.0562(18) Uani 1 1 d . . .
O7 O 1.2908(15) 0.6209(10) 0.2213(12) 0.025(5) Uani 0.53(5) 1 d PU A 1
O7A O 1.253(2) 0.6450(15) 0.1951(13) 0.034(6) Uani 0.47(5) 1 d PU A 2
O8 O 1.5381(7) 0.7264(6) 0.2487(5) 0.0598(19) Uani 1 1 d . A .
O9 O 0.8218(6) 0.7160(5) 0.3962(4) 0.0424(15) Uani 1 1 d . . .
O10 O 0.7353(7) 0.6434(6) 0.1721(4) 0.0573(19) Uani 1 1 d . A .
O11 O 1.1255(7) 0.4475(4) 0.2452(4) 0.0501(16) Uani 1 1 d U A .
O12 O 1.2539(7) 0.6968(5) 0.5216(4) 0.0508(17) Uani 1 1 d . A .
O13 O 1.3913(7) 0.8047(6) 0.1532(4) 0.0571(19) Uani 1 1 d . A .
O14 O 0.8494(6) 0.5529(4) 0.2746(4) 0.0400(14) Uani 1 1 d . A .
O15 O 1.1539(6) 0.8261(4) 0.1406(3) 0.0334(13) Uani 1 1 d . A .
O16 O 0.7618(7) 0.4682(4) 0.0947(4) 0.0542(18) Uani 1 1 d . A .
O17 O 0.9262(7) 0.6636(5) 0.0678(4) 0.0554(18) Uani 1 1 d . A .
O18 O 1.3791(6) 0.7287(5) 0.3763(4) 0.0443(16) Uani 1 1 d . A .
O19 O 1.3436(6) 0.8919(5) 0.4916(4) 0.0526(17) Uani 1 1 d . A .
O20 O 0.9880(5) 0.7357(4) 0.2567(3) 0.0271(12) Uani 1 1 d . A .
O21 O 0.9049(6) 0.5808(5) 0.4566(4) 0.0415(15) Uani 1 1 d . . .
O22 O 1.1099(5) 0.6182(4) 0.3428(3) 0.0276(12) Uani 1 1 d . A .
O23 O 1.0855(5) 0.7743(4) 0.4399(3) 0.0289(12) Uani 1 1 d . A .
O24 O 1.5201(7) 0.9066(5) 0.3211(5) 0.064(2) Uani 1 1 d . A .
O25 O 1.4301(9) 0.8529(9) -0.0110(6) 0.099(3) Uani 1 1 d . . .
O26 O 1.2530(5) 0.8187(4) 0.3066(3) 0.0289(12) Uani 1 1 d . A .
OW1 O 1.1715(10) 0.6732(6) 0.0201(5) 0.078(3) Uani 1 1 d . . .
N1 N 1.5784(9) 0.9313(6) 0.6021(6) 0.058(2) Uani 1 1 d . . .
H1 H 1.5763 0.9914 0.6001 0.058 Uiso 1 1 calc R . .
N2 N 1.5900(8) 0.4459(6) 0.6184(5) 0.048(2) Uani 1 1 d . . .
H2 H 1.5919 0.3857 0.6203 0.048 Uiso 1 1 calc R . .
C1 C 1.6145(10) 0.8827(8) 0.5318(7) 0.051(2) Uani 1 1 d . . .
H1 H 1.6368 0.9130 0.4823 0.051 Uiso 1 1 calc R . .
C2 C 1.6182(10) 0.7857(7) 0.5343(6) 0.047(2) Uani 1 1 d . . .
H2 H 1.6450 0.7507 0.4866 0.047 Uiso 1 1 calc R . .
C3 C 1.5817(9) 0.7409(7) 0.6079(6) 0.042(2) Uani 1 1 d . . .
C4 C 1.5466(10) 0.7966(9) 0.6773(7) 0.059(3) Uani 1 1 d . . .
H4 H 1.5226 0.7687 0.7278 0.059 Uiso 1 1 calc R . .
C5 C 1.5463(12) 0.8941(9) 0.6733(8) 0.065(3) Uani 1 1 d . . .
H5 H 1.5233 0.9322 0.7210 0.065 Uiso 1 1 calc R . .
C6 C 1.4989(10) 0.4722(8) 0.6570(7) 0.055(3) Uani 1 1 d . . .
H6 H 1.4402 0.4264 0.6864 0.055 Uiso 1 1 calc R . .
C7 C 1.4926(11) 0.5666(8) 0.6530(7) 0.058(3) Uani 1 1 d . . .
H7 H 1.4283 0.5845 0.6786 0.058 Uiso 1 1 calc R . .
C8 C 1.5826(9) 0.6362(7) 0.6106(6) 0.040(2) Uani 1 1 d . . .
C9 C 1.6751(9) 0.6049(8) 0.5704(6) 0.043(2) Uani 1 1 d . . .
H9 H 1.7344 0.6481 0.5394 0.043 Uiso 1 1 calc R . .
C10 C 1.6773(10) 0.5096(7) 0.5772(6) 0.046(2) Uani 1 1 d . . .
H10 H 1.7406 0.4894 0.5528 0.046 Uiso 1 1 calc R . .
N3 N 1.7971(9) 0.8572(7) 0.2451(9) 0.071(3) Uani 1 1 d . . .
H3 H 1.7916 0.7939 0.2411 0.071 Uiso 1 1 calc R . .
N4 N 1.8253(8) 1.3607(6) 0.2769(5) 0.046(2) Uani 1 1 d . . .
H4A H 1.8286 1.4234 0.2810 0.046 Uiso 1 1 calc R . .
C11 C 1.8171(11) 0.9177(9) 0.3253(9) 0.061(3) Uani 1 1 d . . .
H11 H 1.8280 0.8927 0.3766 0.061 Uiso 1 1 calc R . .
C12 C 1.8218(10) 1.0165(8) 0.3334(7) 0.050(2) Uani 1 1 d . . .
H12 H 1.8338 1.0586 0.3903 0.050 Uiso 1 1 calc R . .
C13 C 1.8091(10) 1.0543(7) 0.2587(6) 0.042(2) Uani 1 1 d . . .
C14 C 1.7866(13) 0.9883(9) 0.1740(8) 0.071(4) Uani 1 1 d . . .
H14 H 1.7730 1.0102 0.1215 0.071 Uiso 1 1 calc R . .
C15 C 1.7852(13) 0.8897(10) 0.1713(10) 0.081(4) Uani 1 1 d . . .
H15 H 1.7757 0.8455 0.1158 0.081 Uiso 1 1 calc R . .
C16 C 1.7477(11) 1.2859(8) 0.2096(6) 0.051(3) Uani 1 1 d . . .
H16 H 1.6995 1.3017 0.1670 0.051 Uiso 1 1 calc R . .
C17 C 1.7388(10) 1.1847(7) 0.2033(6) 0.049(3) Uani 1 1 d . . .
H17 H 1.6825 1.1312 0.1574 0.049 Uiso 1 1 calc R . .
C18 C 1.8137(9) 1.1626(7) 0.2651(6) 0.040(2) Uani 1 1 d . . .
C19 C 1.8956(10) 1.2451(7) 0.3341(6) 0.045(2) Uani 1 1 d . . .
H19 H 1.9479 1.2333 0.3768 0.045 Uiso 1 1 calc R . .
C20 C 1.8970(11) 1.3430(7) 0.3374(7) 0.052(3) Uani 1 1 d . . .
H20 H 1.9499 1.3981 0.3834 0.052 Uiso 1 1 calc R . .
N5 N 0.4080(11) 0.3667(10) 0.0536(7) 0.069(3) Uani 0.50 1 d PDU . .
C23A C 0.4080(11) 0.3667(10) 0.0536(7) 0.069(3) Uani 0.50 1 d PDU . .
C21 C 0.468(2) 0.3439(19) -0.0135(15) 0.060(6) Uani 0.50 1 d PDU . 1
C22 C 0.5446(14) 0.4487(12) -0.0520(9) 0.083(4) Uani 1 1 d DU . 1
C23 C 0.5157(19) 0.5194(13) -0.0179(11) 0.045(4) Uani 0.25 1 d PDU . 1
N5A N 0.5157(19) 0.5194(13) -0.0179(11) 0.045(4) Uani 0.25 1 d PDU . 1
C24 C 0.377(2) 0.437(2) 0.0881(16) 0.061(6) Uani 0.50 1 d PDU . 1
C25 C 0.435(3) 0.289(2) 0.0277(17) 0.071(7) Uani 0.50 1 d PDU . 2
C26 C 0.357(3) 0.191(3) 0.086(2) 0.089(9) Uani 0.50 1 d PDU . 2
C27 C 0.297(2) 0.2062(18) 0.1235(15) 0.070(6) Uani 0.25 1 d PDU . 2
N6 N 0.297(2) 0.2062(18) 0.1235(15) 0.070(6) Uani 0.25 1 d PDU . 2
C28 C 0.269(3) 0.297(2) 0.1532(19) 0.079(7) Uani 0.50 1 d PDU . 2
C29 C 0.337(3) 0.388(2) 0.1192(18) 0.072(7) Uani 0.50 1 d PDU . 2
OW4 O 0.317(4) 0.138(3) 0.054(2) 0.066(9) Uani 0.25 1 d PU B 3
OW5 O 0.225(3) 0.266(3) 0.213(2) 0.072(9) Uani 0.25 1 d PU C 4
OW6 O 1.1120(10) 1.0565(7) 0.1652(7) 0.094(3) Uani 1 1 d U . .
OW2 O 1.0966(15) 0.9973(14) 0.4620(9) 0.070(4) Uani 0.50 1 d PU . .
OW3 O 1.131(3) 1.174(3) 0.325(2) 0.081(10) Uani 0.25 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'
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
O2 Mo1 O25 105.7(5) . . ?
O2 Mo1 O13 101.6(4) . . ?
O25 Mo1 O13 98.7(4) . . ?
O2 Mo1 O4 104.6(4) . . ?
O25 Mo1 O4 96.7(4) . . ?
O13 Mo1 O4 144.6(3) . . ?
O2 Mo1 O15 97.3(3) . . ?
O25 Mo1 O15 155.9(4) . . ?
O13 Mo1 O15 83.2(2) . . ?
O4 Mo1 O15 70.3(2) . . ?
O6 Mo2 O3 104.9(4) . . ?
O6 Mo2 O17 100.3(3) . . ?
O3 Mo2 O17 99.7(3) . . ?
O6 Mo2 O4 100.3(3) . . ?
O3 Mo2 O4 97.4(3) . . ?
O17 Mo2 O4 148.7(3) . . ?
O6 Mo2 O15 97.6(3) . . ?
O3 Mo2 O15 156.5(3) . . ?
O17 Mo2 O15 82.4(2) . . ?
O4 Mo2 O15 71.7(2) . . ?
O6 Mo2 OW1 165.6(3) . . ?
O3 Mo2 OW1 89.0(3) . . ?
O17 Mo2 OW1 80.4(3) . . ?
O4 Mo2 OW1 73.8(3) . . ?
O15 Mo2 OW1 68.2(2) . . ?
O8 Mo3 O24 103.6(4) . . ?
O8 Mo3 O13 102.6(3) . . ?
O24 Mo3 O13 99.5(4) . . ?
O8 Mo3 O18 95.4(3) . . ?
O24 Mo3 O18 95.5(3) . . ?
O13 Mo3 O18 153.1(3) . . ?
O8 Mo3 O7 83.2(6) . . ?
O24 Mo3 O7 168.2(4) . . ?
O13 Mo3 O7 88.2(7) . . ?
O18 Mo3 O7 74.1(5) . . ?
O8 Mo3 O7A 98.2(8) . . ?
O24 Mo3 O7A 157.9(9) . . ?
O13 Mo3 O7A 72.0(8) . . ?
O18 Mo3 O7A 85.9(6) . . ?
O7 Mo3 O7A 20.1(4) . . ?
O8 Mo3 O26 165.3(3) . . ?
O24 Mo3 O26 85.7(3) . . ?
O13 Mo3 O26 86.8(2) . . ?
O18 Mo3 O26 72.1(2) . . ?
O7 Mo3 O26 85.8(5) . . ?
O7A Mo3 O26 73.7(6) . . ?
O21 Mo4 O9 103.9(3) . . ?
O21 Mo4 O23 101.3(3) . . ?
O9 Mo4 O23 100.4(3) . . ?
O21 Mo4 O14 97.5(3) . . ?
O9 Mo4 O14 101.3(3) . . ?
O23 Mo4 O14 146.8(2) . . ?
O21 Mo4 O20 164.5(2) . . ?
O9 Mo4 O20 89.7(2) . . ?
O23 Mo4 O20 83.0(2) . . ?
O14 Mo4 O20 72.3(2) . . ?
O21 Mo4 O22 89.7(2) . . ?
O9 Mo4 O22 165.7(2) . . ?
O23 Mo4 O22 72.2(2) . . ?
O14 Mo4 O22 80.8(2) . . ?
O20 Mo4 O22 77.36(17) . . ?
O19 Mo5 O12 104.1(3) . . ?
O19 Mo5 O23 97.7(3) . . ?
O12 Mo5 O23 103.0(3) . . ?
O19 Mo5 O18 100.6(3) . . ?
O12 Mo5 O18 95.4(3) . . ?
O23 Mo5 O18 149.9(2) . . ?
O19 Mo5 O26 88.5(3) . . ?
O12 Mo5 O26 164.5(2) . . ?
O23 Mo5 O26 83.9(2) . . ?
O18 Mo5 O26 73.0(2) . . ?
O19 Mo5 O22 163.4(3) . . ?
O12 Mo5 O22 91.7(3) . . ?
O23 Mo5 O22 73.3(2) . . ?
O18 Mo5 O22 82.7(2) . . ?
O26 Mo5 O22 76.86(18) . . ?
O16 Mo6 O10 103.8(4) . . ?
O16 Mo6 O17 103.2(3) . . ?
O10 Mo6 O17 97.8(3) . . ?
O16 Mo6 O14 96.6(3) . . ?
O10 Mo6 O14 95.0(3) . . ?
O17 Mo6 O14 153.0(3) . . ?
O16 Mo6 O5A 80.0(7) . . ?
O10 Mo6 O5A 167.7(6) . . ?
O17 Mo6 O5A 92.5(8) . . ?
O14 Mo6 O5A 72.9(6) . . ?
O16 Mo6 O5 95.0(5) . . ?
O10 Mo6 O5 161.2(6) . . ?
O17 Mo6 O5 76.5(5) . . ?
O14 Mo6 O5 83.8(4) . . ?
O5A Mo6 O5 19.8(5) . . ?
O16 Mo6 O20 165.6(3) . . ?
O10 Mo6 O20 86.6(3) . . ?
O17 Mo6 O20 84.9(2) . . ?
O14 Mo6 O20 72.3(2) . . ?
O5A Mo6 O20 87.8(7) . . ?
O5 Mo6 O20 75.1(4) . . ?
O5 As1 O7A 86.5(14) . . ?
O5 As1 O22 115.8(4) . . ?
O7A As1 O22 116.0(5) . . ?
O5 As1 O11 117.3(7) . . ?
O7A As1 O11 118.6(11) . . ?
O22 As1 O11 103.2(3) . . ?
O5 As1 O7 110.7(11) . . ?
O7A As1 O7 26.4(6) . . ?
O22 As1 O7 111.2(5) . . ?
O11 As1 O7 97.0(7) . . ?
O5 As1 O5A 25.9(5) . . ?
O7A As1 O5A 110.4(14) . . ?
O22 As1 O5A 110.9(6) . . ?
O11 As1 O5A 95.9(9) . . ?
O7 As1 O5A 131.5(11) . . ?
O1 As2 O20 109.7(3) . . ?
O1 As2 O15 108.5(3) . . ?
O20 As2 O15 109.4(3) . . ?
O1 As2 O26 111.1(3) . . ?
O20 As2 O26 109.9(2) . . ?
O15 As2 O26 108.2(3) . . ?
Mo1 O4 Mo2 116.2(3) . . ?
As1 O5 Mo6 130.2(7) . . ?
As1 O5A Mo6 129.1(11) . . ?
As1 O7 Mo3 128.2(7) . . ?
As1 O7A Mo3 128.7(10) . . ?
Mo3 O13 Mo1 156.7(4) . . ?
Mo4 O14 Mo6 119.9(3) . . ?
As2 O15 Mo2 135.1(3) . . ?
As2 O15 Mo1 133.5(3) . . ?
Mo2 O15 Mo1 91.41(18) . . ?
Mo6 O17 Mo2 164.0(4) . . ?
Mo5 O18 Mo3 119.5(3) . . ?
As2 O20 Mo6 133.2(3) . . ?
As2 O20 Mo4 126.5(3) . . ?
Mo6 O20 Mo4 94.08(18) . . ?
As1 O22 Mo5 126.6(3) . . ?
As1 O22 Mo4 126.0(3) . . ?
Mo5 O22 Mo4 91.91(17) . . ?
Mo4 O23 Mo5 121.7(3) . . ?
As2 O26 Mo5 127.0(3) . . ?
As2 O26 Mo3 134.9(3) . . ?
Mo5 O26 Mo3 94.32(18) . . ?
C5 N1 C1 124.3(9) . . ?
C5 N1 H1 117.9 . . ?
C1 N1 H1 117.9 . . ?
C10 N2 C6 122.1(8) . . ?
C10 N2 H2 118.9 . . ?
C6 N2 H2 118.9 . . ?
N1 C1 C2 118.4(10) . . ?
N1 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C3 C2 C1 119.8(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 117.9(9) . . ?
C4 C3 C8 121.7(9) . . ?
C2 C3 C8 120.4(8) . . ?
C3 C4 C5 120.8(10) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 118.9(10) . . ?
N1 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N2 C6 C7 119.8(10) . . ?
N2 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.9(10) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 118.2(8) . . ?
C7 C8 C3 121.4(9) . . ?
C9 C8 C3 120.3(8) . . ?
C10 C9 C8 119.1(9) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 120.7(9) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C15 N3 C11 122.3(10) . . ?
C15 N3 H3 118.8 . . ?
C11 N3 H3 118.8 . . ?
C20 N4 C16 122.6(8) . . ?
C20 N4 H4A 118.7 . . ?
C16 N4 H4A 118.7 . . ?
N3 C11 C12 119.9(10) . . ?
N3 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.3(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 118.8(9) . . ?
C12 C13 C18 121.7(8) . . ?
C14 C13 C18 119.5(8) . . ?
C15 C14 C13 117.5(11) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
N3 C15 C14 121.1(12) . . ?
N3 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N4 C16 C17 119.5(10) . . ?
N4 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 119.8(10) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 118.2(8) . . ?
C17 C18 C13 121.2(9) . . ?
C19 C18 C13 120.6(8) . . ?
C20 C19 C18 118.7(9) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N4 C20 C19 121.1(10) . . ?
N4 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C24 N5 C25 172(2) . . ?
C24 N5 C21 140(2) . . ?
C25 N5 C21 48.5(14) . . ?
C24 N5 C29 39.8(14) . . ?
C25 N5 C29 132(2) . . ?
C21 N5 C29 175.7(18) . . ?
C24 N5 N5A 67.2(16) . 2_665 ?
C25 N5 N5A 120.3(17) . 2_665 ?
C21 N5 N5A 73.4(14) . 2_665 ?
C29 N5 N5A 106.7(16) . 2_665 ?
C24 N5 C23 67.2(16) . 2_665 ?
C25 N5 C23 120.3(17) . 2_665 ?
C21 N5 C23 73.4(14) . 2_665 ?
C29 N5 C23 106.7(16) . 2_665 ?
N5A N5 C23 0.0(9) 2_665 2_665 ?
N5 C21 C22 110.1(17) . . ?
N5 C21 N5A 63.3(12) . 2_665 ?
C22 C21 N5A 46.7(9) . 2_665 ?
N5 C21 C23 63.3(12) . 2_665 ?
C22 C21 C23 46.7(9) . 2_665 ?
N5A C21 C23 0.0(15) 2_665 2_665 ?
C23 C22 N5A 36.8(13) . 2_665 ?
C23 C22 C23 36.8(13) . 2_665 ?
N5A C22 C23 0(2) 2_665 2_665 ?
C23 C22 C21 110.2(15) . . ?
N5A C22 C21 74.3(12) 2_665 . ?
C23 C22 C21 74.3(12) 2_665 . ?
C23 C22 C24 66.7(13) . 2_665 ?
N5A C22 C24 102.5(14) 2_665 2_665 ?
C23 C22 C24 102.5(14) 2_665 2_665 ?
C21 C22 C24 176.8(15) . 2_665 ?
N5A C23 C23 0(4) 2_665 2_665 ?
N5A C23 C22 84(3) 2_665 . ?
C23 C23 C22 84(3) 2_665 . ?
N5A C23 C22 59(2) 2_665 2_665 ?
C23 C23 C22 59(2) 2_665 2_665 ?
C22 C23 C22 143.2(13) . 2_665 ?
N5A C23 C24 152(4) 2_665 2_665 ?
C23 C23 C24 152(4) 2_665 2_665 ?
C22 C23 C24 71.9(15) . 2_665 ?
C22 C23 C24 143.3(17) 2_665 2_665 ?
N5A C23 C23A 158(3) 2_665 2_665 ?
C23 C23 C23A 158(3) 2_665 2_665 ?
C22 C23 C23A 113.7(15) . 2_665 ?
C22 C23 C23A 102.2(14) 2_665 2_665 ?
C24 C23 C23A 41.8(9) 2_665 2_665 ?
N5A C23 N5 158(3) 2_665 2_665 ?
C23 C23 N5 158(3) 2_665 2_665 ?
C22 C23 N5 113.7(15) . 2_665 ?
C22 C23 N5 102.2(14) 2_665 2_665 ?
C24 C23 N5 41.8(9) 2_665 2_665 ?
C23A C23 N5 0.0(7) 2_665 2_665 ?
N5A C23 C21 117(3) 2_665 2_665 ?
C23 C23 C21 117(3) 2_665 2_665 ?
C22 C23 C21 155.9(17) . 2_665 ?
C22 C23 C21 59.0(12) 2_665 2_665 ?
C24 C23 C21 84.7(13) 2_665 2_665 ?
C23A C23 C21 43.2(9) 2_665 2_665 ?
N5 C23 C21 43.2(9) 2_665 2_665 ?
N5 C24 N5A 71.1(16) . 2_665 ?
N5 C24 C23 71.1(16) . 2_665 ?
N5A C24 C23 0.0(11) 2_665 2_665 ?
N5 C24 C22 112(2) . 2_665 ?
N5A C24 C22 41.4(10) 2_665 2_665 ?
C23 C24 C22 41.4(10) 2_665 2_665 ?
N5 C25 C26 109(2) . . ?
C27 C26 C25 114(3) . . ?
C26 C27 C28 135(3) . . ?
C27 C28 C29 118(2) . . ?
N5 C29 C28 111(2) . . ?
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
Mo1 O2 1.681(8) . ?
Mo1 O25 1.694(8) . ?
Mo1 O13 1.882(6) . ?
Mo1 O4 1.909(7) . ?
Mo1 O15 2.297(5) . ?
Mo2 O6 1.687(6) . ?
Mo2 O3 1.710(7) . ?
Mo2 O17 1.884(6) . ?
Mo2 O4 1.911(7) . ?
Mo2 O15 2.234(6) . ?
Mo2 OW1 2.468(7) . ?
Mo3 O8 1.688(6) . ?
Mo3 O24 1.703(7) . ?
Mo3 O13 1.866(6) . ?
Mo3 O18 1.964(6) . ?
Mo3 O7 2.163(10) . ?
Mo3 O7A 2.223(16) . ?
Mo3 O26 2.306(5) . ?
Mo4 O21 1.701(5) . ?
Mo4 O9 1.702(5) . ?
Mo4 O23 1.898(6) . ?
Mo4 O14 1.923(6) . ?
Mo4 O20 2.330(5) . ?
Mo4 O22 2.356(5) . ?
Mo5 O19 1.698(6) . ?
Mo5 O12 1.700(6) . ?
Mo5 O23 1.926(5) . ?
Mo5 O18 1.935(6) . ?
Mo5 O26 2.286(5) . ?
Mo5 O22 2.290(5) . ?
Mo6 O16 1.691(6) . ?
Mo6 O10 1.696(6) . ?
Mo6 O17 1.873(6) . ?
Mo6 O14 1.983(5) . ?
Mo6 O5A 2.139(14) . ?
Mo6 O5 2.246(13) . ?
Mo6 O20 2.290(5) . ?
As1 O5 1.607(10) . ?
As1 O7A 1.639(13) . ?
As1 O22 1.696(5) . ?
As1 O11 1.700(5) . ?
As1 O7 1.710(13) . ?
As1 O5A 1.738(18) . ?
As2 O1 1.663(5) . ?
As2 O20 1.685(5) . ?
As2 O15 1.686(5) . ?
As2 O26 1.694(5) . ?
N1 C5 1.295(13) . ?
N1 C1 1.329(12) . ?
N1 H1 0.8600 . ?
N2 C10 1.326(12) . ?
N2 C6 1.341(12) . ?
N2 H2 0.8600 . ?
C1 C2 1.387(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(13) . ?
C3 C8 1.485(12) . ?
C4 C5 1.385(15) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.368(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(12) . ?
C9 C10 1.372(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N3 C15 1.302(15) . ?
N3 C11 1.313(15) . ?
N3 H3 0.8600 . ?
N4 C20 1.306(12) . ?
N4 C16 1.325(13) . ?
N4 H4A 0.8600 . ?
C11 C12 1.355(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(14) . ?
C13 C18 1.490(11) . ?
C14 C15 1.375(16) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.375(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(13) . ?
C19 C20 1.364(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
N5 C24 1.20(2) . ?
N5 C25 1.25(3) . ?
N5 C21 1.31(2) . ?
N5 C29 1.37(3) . ?
N5 N5A 1.710(18) 2_665 ?
N5 C23 1.710(18) 2_665 ?
C21 C22 1.63(3) . ?
C21 N5A 1.83(3) 2_665 ?
C21 C23 1.83(3) 2_665 ?
C22 C23 1.20(2) . ?
C22 N5A 1.39(2) 2_665 ?
C22 C23 1.39(2) 2_665 ?
C22 C24 1.72(3) 2_665 ?
C23 N5A 0.84(3) 2_665 ?
C23 C23 0.84(3) 2_665 ?
C23 C22 1.39(2) 2_665 ?
C23 C24 1.67(3) 2_665 ?
C23 C23A 1.710(18) 2_665 ?
C23 N5 1.710(18) 2_665 ?
C23 C21 1.83(3) 2_665 ?
C24 N5A 1.67(3) 2_665 ?
C24 C23 1.67(3) 2_665 ?
C24 C22 1.72(3) 2_665 ?
C25 C26 1.75(4) . ?
C26 C27 0.96(3) . ?
C27 C28 1.42(3) . ?
C28 C29 1.43(4) . ?
