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#$Date: 2025-07-06 19:19:36 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718139.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_7718139
loop_
_publ_author_name
'Jimbo, Atsuhiro'
'Li, Chifeng'
'Yonesato, Kentaro'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Ligand-directed top-down synthesis of trivacant lacunary
 polyoxomolybdates from plenary Keggin-type
 [α-XMo₁₂O₄₀]³⁻ (X = P, As, V) in
 organic media.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8234
_journal_page_last               8240
_journal_paper_doi               10.1039/d5dt00252d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C92 H162 As Mo9 N7 O34'
_chemical_formula_weight         2848.66
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.4803(2)
_cell_length_b                   19.4803(2)
_cell_length_c                   51.6719(6)
_cell_measurement_reflns_used    39253
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.0720
_cell_measurement_theta_min      1.9700
_cell_volume                     16981.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            71913
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.986
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             8676
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.05(2)
_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     431
_refine_ls_number_reflns         8317
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0876P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7935
_reflns_number_total             8317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00252d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7718136--7718141.cif.'
_cod_original_cell_volume        16981.5(4)
_cod_database_code               7718139
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.974
_oxdiff_exptl_absorpt_empirical_full_min 0.607
_oxdiff_exptl_absorpt_empirical_full_max 1.702
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.02693(4) 0.19221(3) 0.58997(2) 0.01795(15) Uani 1 1 d . . . . .
Mo2 Mo 0.19563(3) 0.15739(3) 0.57814(2) 0.01826(15) Uani 1 1 d . . . . .
Mo3 Mo 0.08586(3) 0.11006(3) 0.64456(2) 0.01652(14) Uani 1 1 d . . . . .
As1 As 0.000000 0.000000 0.58591(2) 0.0136(2) Uani 1 3 d S T P . .
O1 O 0.0928(3) 0.0311(3) 0.57555(9) 0.0165(9) Uani 1 1 d . . . . .
O2 O 0.000000 0.000000 0.61879(15) 0.0146(16) Uani 1 3 d S T P . .
O3 O 0.2058(3) 0.1541(3) 0.54535(10) 0.0228(11) Uani 1 1 d . . . . .
O4 O -0.0832(3) 0.1496(3) 0.58849(10) 0.0204(10) Uani 1 1 d . . . . .
O5 O 0.1165(3) 0.1901(3) 0.57776(10) 0.0204(10) Uani 1 1 d . . . . .
O6 O 0.0376(3) 0.1638(3) 0.62234(10) 0.0200(10) Uani 1 1 d . . . . .
O7 O 0.1538(3) 0.1348(3) 0.61882(10) 0.0198(10) Uani 1 1 d . . . . .
O8 O 0.0576(3) 0.2897(3) 0.59338(10) 0.0265(11) Uani 1 1 d . . . . .
O9 O 0.2783(3) 0.2437(3) 0.58668(10) 0.0263(11) Uani 1 1 d . . . . .
O10 O 0.1359(3) 0.1837(3) 0.66649(11) 0.0243(11) Uani 1 1 d . . . . .
O11 O 0.0888(3) 0.0262(3) 0.65927(10) 0.0189(10) Uani 1 1 d . . . . .
O1A O -0.0287(4) 0.2244(4) 0.46870(11) 0.0350(13) Uani 1 1 d . . . . .
N1A N 0.0131(4) 0.2094(4) 0.54638(12) 0.0211(12) Uani 1 1 d . . . . .
C1A C -0.0374(5) 0.2331(4) 0.53902(15) 0.0263(16) Uani 1 1 d . . . . .
H1A H -0.063685 0.245404 0.552162 0.032 Uiso 1 1 calc R U . . .
C2A C -0.0541(4) 0.2408(4) 0.51366(16) 0.0242(15) Uani 1 1 d . . . . .
H2A H -0.090174 0.258540 0.509545 0.029 Uiso 1 1 calc R U . . .
C3A C -0.0171(5) 0.2220(5) 0.49420(15) 0.0253(15) Uani 1 1 d . . . . .
C4A C 0.0377(5) 0.1994(6) 0.50173(17) 0.0309(19) Uani 1 1 d . . . . .
H4A H 0.066013 0.188522 0.488972 0.037 Uiso 1 1 calc R U . . .
C5A C 0.0506(5) 0.1930(5) 0.52736(16) 0.0269(16) Uani 1 1 d . . . . .
H5A H 0.087274 0.176482 0.532021 0.032 Uiso 1 1 calc R U . . .
C6A C -0.0918(6) 0.2384(6) 0.46081(16) 0.0355(19) Uani 1 1 d . . . . .
H6AA H -0.094291 0.238850 0.441874 0.053 Uiso 1 1 calc R U . . .
H6AB H -0.142362 0.196220 0.467637 0.053 Uiso 1 1 calc R U . . .
H6AC H -0.081580 0.289683 0.467580 0.053 Uiso 1 1 calc R U . . .
N1B N 0.000000 0.000000 0.4662(3) 0.061(5) Uani 1 3 d S T P . .
C1B C 0.000000 0.000000 0.5160(3) 0.044(4) Uani 1 3 d S T P . .
H1BA H -0.035699 0.018121 0.522337 0.066 Uiso 0.3333 1 calc R U P . .
H1BB H 0.053819 0.035699 0.522337 0.066 Uiso 0.3333 1 calc R U P . .
H1BC H -0.018121 -0.053819 0.522337 0.066 Uiso 0.3333 1 calc R U P . .
C2B C 0.000000 0.000000 0.4877(4) 0.044(4) Uani 1 3 d S T P . .
C1C C -0.0698(8) 0.1188(6) 0.3334(2) 0.057(3) Uani 1 1 d . U . . .
C2C C -0.1177(7) 0.1273(7) 0.3508(3) 0.062(3) Uani 1 1 d . . . . .
H2C H -0.160748 0.132421 0.344572 0.074 Uiso 1 1 calc R U . . .
C3C C -0.1057(8) 0.1286(7) 0.3774(3) 0.058(3) Uani 1 1 d . . . . .
H3C H -0.139487 0.135712 0.388996 0.069 Uiso 1 1 calc R U . . .
C4C C -0.0438(8) 0.1194(6) 0.3868(2) 0.051(3) Uani 1 1 d . . . . .
C5C C 0.0026(7) 0.1098(6) 0.3693(2) 0.042(2) Uani 1 1 d . . . . .
H5C H 0.044791 0.102944 0.375438 0.050 Uiso 1 1 calc R U . . .
C6C C -0.0091(7) 0.1097(6) 0.3429(2) 0.048(3) Uani 1 1 d . . . . .
H6C H 0.025066 0.103197 0.331330 0.058 Uiso 1 1 calc R U . . .
C7C C -0.0795(11) 0.1208(9) 0.3044(3) 0.093(5) Uani 1 1 d . U . . .
H7CA H -0.038925 0.113535 0.295626 0.140 Uiso 1 1 calc R U . . .
H7CB H -0.132217 0.078054 0.299330 0.140 Uiso 1 1 calc R U . . .
H7CC H -0.073651 0.171961 0.299402 0.140 Uiso 1 1 calc R U . . .
C8C C -0.0274(13) 0.1195(10) 0.4157(3) 0.093(5) Uani 1 1 d . . . . .
H8CA H -0.066102 0.126995 0.425601 0.140 Uiso 1 1 calc R U . . .
H8CB H -0.031790 0.068760 0.420514 0.140 Uiso 1 1 calc R U . . .
H8CC H 0.026181 0.162727 0.419601 0.140 Uiso 1 1 calc R U . . .
N1 N 0.4345(5) 0.3745(5) 0.52900(17) 0.0417(19) Uani 1 1 d . . . . .
C111 C 0.3476(6) 0.3302(5) 0.5214(2) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.316196 0.300710 0.536700 0.052 Uiso 1 1 calc R U . . .
H11B H 0.331731 0.369770 0.516869 0.052 Uiso 1 1 calc R U . . .
C112 C 0.3253(6) 0.2730(5) 0.4993(2) 0.042(2) Uani 1 1 d . . . . .
H11C H 0.324941 0.224483 0.505149 0.051 Uiso 1 1 calc R U . . .
H11D H 0.364816 0.297250 0.485211 0.051 Uiso 1 1 calc R U . . .
C113 C 0.2439(7) 0.2519(6) 0.4893(2) 0.047(2) Uani 1 1 d . . . . .
H11E H 0.247000 0.299620 0.481344 0.057 Uiso 1 1 calc R U . . .
H11F H 0.206906 0.236269 0.504125 0.057 Uiso 1 1 calc R U . . .
C114 C 0.2103(7) 0.1852(7) 0.4695(3) 0.056(3) Uani 1 1 d . . . . .
H11G H 0.157891 0.174772 0.463935 0.085 Uiso 1 1 calc R U . . .
H11H H 0.245814 0.200651 0.454518 0.085 Uiso 1 1 calc R U . . .
H11I H 0.205670 0.137222 0.477327 0.085 Uiso 1 1 calc R U . . .
C121 C 0.4854(6) 0.4233(7) 0.5068(2) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.541244 0.452356 0.512619 0.054 Uiso 1 1 calc R U . . .
H12B H 0.481563 0.386946 0.492742 0.054 Uiso 1 1 calc R U . . .
C122 C 0.4652(9) 0.4812(9) 0.4959(3) 0.074(5) Uani 1 1 d . . . . .
H12C H 0.459332 0.511882 0.510162 0.088 Uiso 1 1 calc R U . . .
H12D H 0.414114 0.452783 0.486593 0.088 Uiso 1 1 calc R U . . .
C123 C 0.5303(9) 0.5377(7) 0.4774(3) 0.075(5) Uani 1 1 d . . . . .
H12E H 0.582067 0.557510 0.486110 0.090 Uiso 1 1 calc R U . . .
H12F H 0.529970 0.506689 0.462118 0.090 Uiso 1 1 calc R U . . .
C124 C 0.5257(13) 0.6044(10) 0.4683(4) 0.099(6) Uani 1 1 d . . . . .
H12G H 0.570218 0.635961 0.456627 0.148 Uiso 1 1 calc R U . . .
H12H H 0.475678 0.586096 0.458974 0.148 Uiso 1 1 calc R U . . .
H12I H 0.527968 0.637104 0.483055 0.148 Uiso 1 1 calc R U . . .
C131 C 0.4420(7) 0.4265(6) 0.5525(2) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.426597 0.465659 0.547055 0.055 Uiso 1 1 calc R U . . .
H13B H 0.403791 0.392354 0.565884 0.055 Uiso 1 1 calc R U . . .
C132 C 0.5238(7) 0.4709(7) 0.5647(3) 0.061(3) Uani 1 1 d . . . . .
H13C H 0.564555 0.490943 0.550884 0.073 Uiso 1 1 calc R U . . .
H13D H 0.532226 0.434106 0.575679 0.073 Uiso 1 1 calc R U . . .
C133 C 0.5332(10) 0.5409(8) 0.5812(3) 0.072(4) Uani 1 1 d . . . . .
H13E H 0.485575 0.522712 0.592207 0.086 Uiso 1 1 calc R U . . .
H13F H 0.579515 0.558537 0.592790 0.086 Uiso 1 1 calc R U . . .
C134 C 0.5443(10) 0.6106(8) 0.5650(3) 0.078(4) Uani 1 1 d . . . . .
H13G H 0.549929 0.653290 0.576400 0.117 Uiso 1 1 calc R U . . .
H13H H 0.592025 0.629640 0.554347 0.117 Uiso 1 1 calc R U . . .
H13I H 0.498059 0.593804 0.553763 0.117 Uiso 1 1 calc R U . . .
C141 C 0.4657(6) 0.3185(6) 0.5360(2) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.462475 0.287374 0.520445 0.055 Uiso 1 1 calc R U . . .
H14B H 0.522374 0.350887 0.540745 0.055 Uiso 1 1 calc R U . . .
C142 C 0.4227(6) 0.2614(7) 0.5579(2) 0.046(2) Uani 1 1 d . . . . .
H14C H 0.424177 0.291582 0.573513 0.056 Uiso 1 1 calc R U . . .
H14D H 0.366492 0.226403 0.553038 0.056 Uiso 1 1 calc R U . . .
C143 C 0.4600(6) 0.2120(6) 0.56386(19) 0.040(2) Uani 1 1 d . . . . .
H14E H 0.426085 0.171426 0.576707 0.048 Uiso 1 1 calc R U . . .
H14F H 0.458990 0.183604 0.547849 0.048 Uiso 1 1 calc R U . . .
C144 C 0.5417(7) 0.2527(8) 0.5738(3) 0.067(4) Uani 1 1 d . . . . .
H14G H 0.558727 0.213754 0.576860 0.100 Uiso 1 1 calc R U . . .
H14H H 0.576962 0.291773 0.561080 0.100 Uiso 1 1 calc R U . . .
H14I H 0.543913 0.279541 0.590065 0.100 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O8 Mo1 O6 102.6(2) . . ?
O8 Mo1 O5 104.4(2) . . ?
O6 Mo1 O5 93.1(2) . . ?
O8 Mo1 O4 100.6(3) . . ?
O6 Mo1 O4 100.6(2) . . ?
O5 Mo1 O4 148.0(2) . . ?
O8 Mo1 N1A 86.6(2) . . ?
O6 Mo1 N1A 170.4(2) . . ?
O5 Mo1 N1A 81.5(2) . . ?
O4 Mo1 N1A 80.5(2) . . ?
O8 Mo1 O1 164.9(2) . 2 ?
O6 Mo1 O1 91.7(2) . 2 ?
O5 Mo1 O1 79.48(19) . 2 ?
O4 Mo1 O1 71.37(19) . 2 ?
N1A Mo1 O1 79.5(2) . 2 ?
O9 Mo2 O3 102.9(2) . . ?
O9 Mo2 O5 101.1(2) . . ?
O3 Mo2 O5 97.4(2) . . ?
O9 Mo2 O4 98.0(2) . 3 ?
O3 Mo2 O4 98.5(2) . 3 ?
O5 Mo2 O4 151.7(2) . 3 ?
O9 Mo2 O7 91.3(2) . . ?
O3 Mo2 O7 165.8(2) . . ?
O5 Mo2 O7 78.5(2) . . ?
O4 Mo2 O7 80.35(19) 3 . ?
O9 Mo2 O1 166.0(2) . . ?
O3 Mo2 O1 87.5(2) . . ?
O5 Mo2 O1 86.6(2) . . ?
O4 Mo2 O1 70.91(19) 3 . ?
O7 Mo2 O1 78.65(18) . . ?
O10 Mo3 O7 103.7(3) . . ?
O10 Mo3 O11 102.5(2) . . ?
O7 Mo3 O11 101.7(2) . . ?
O10 Mo3 O11 99.5(2) . 2 ?
O7 Mo3 O11 152.8(2) . 2 ?
O11 Mo3 O11 86.9(3) . 2 ?
O10 Mo3 O6 99.0(2) . . ?
O7 Mo3 O6 84.9(2) . . ?
O11 Mo3 O6 155.2(2) . . ?
O11 Mo3 O6 77.4(2) 2 . ?
O10 Mo3 O2 171.1(2) . . ?
O7 Mo3 O2 85.2(2) . . ?
O11 Mo3 O2 75.4(2) . . ?
O11 Mo3 O2 71.84(18) 2 . ?
O6 Mo3 O2 81.47(17) . . ?
O1 As1 O1 110.36(16) . 3 ?
O1 As1 O1 110.36(16) . 2 ?
O1 As1 O1 110.35(16) 3 2 ?
O1 As1 O2 108.57(17) . . ?
O1 As1 O2 108.57(17) 3 . ?
O1 As1 O2 108.57(17) 2 . ?
As1 O1 Mo2 125.4(3) . . ?
As1 O1 Mo1 121.8(2) . 3 ?
Mo2 O1 Mo1 94.95(18) . 3 ?
As1 O2 Mo3 124.31(16) . . ?
As1 O2 Mo3 124.31(16) . 2 ?
Mo3 O2 Mo3 91.3(2) . 2 ?
As1 O2 Mo3 124.31(16) . 3 ?
Mo3 O2 Mo3 91.3(2) . 3 ?
Mo3 O2 Mo3 91.3(2) 2 3 ?
Mo1 O4 Mo2 122.7(3) . 2 ?
Mo1 O5 Mo2 154.8(3) . . ?
Mo1 O6 Mo3 145.1(3) . . ?
Mo3 O7 Mo2 156.9(3) . . ?
Mo3 O11 Mo3 121.4(3) . 3 ?
C3A O1A C6A 117.2(7) . . ?
C1A N1A C5A 116.9(7) . . ?
C1A N1A Mo1 119.1(5) . . ?
C5A N1A Mo1 123.8(5) . . ?
N1A C1A C2A 124.3(7) . . ?
N1A C1A H1A 117.9 . . ?
C2A C1A H1A 117.9 . . ?
C1A C2A C3A 118.6(7) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
O1A C3A C2A 125.7(7) . . ?
O1A C3A C4A 116.9(7) . . ?
C2A C3A C4A 117.4(7) . . ?
C5A C4A C3A 120.3(7) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
N1A C5A C4A 122.4(7) . . ?
N1A C5A H5A 118.8 . . ?
C4A C5A H5A 118.8 . . ?
O1A C6A H6AA 109.5 . . ?
O1A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
O1A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N1B C2B C1B 180.0 . . ?
C2C C1C C6C 117.6(11) . . ?
C2C C1C C7C 123.3(14) . . ?
C6C C1C C7C 119.1(14) . . ?
C1C C2C C3C 122.4(11) . . ?
C1C C2C H2C 118.8 . . ?
C3C C2C H2C 118.8 . . ?
C2C C3C C4C 119.3(11) . . ?
C2C C3C H3C 120.3 . . ?
C4C C3C H3C 120.3 . . ?
C5C C4C C3C 117.8(11) . . ?
C5C C4C C8C 119.8(13) . . ?
C3C C4C C8C 122.4(13) . . ?
C4C C5C C6C 122.4(11) . . ?
C4C C5C H5C 118.8 . . ?
C6C C5C H5C 118.8 . . ?
C1C C6C C5C 120.5(11) . . ?
C1C C6C H6C 119.8 . . ?
C5C C6C H6C 119.8 . . ?
C1C C7C H7CA 109.5 . . ?
C1C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C1C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C4C C8C H8CA 109.5 . . ?
C4C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C4C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C121 N1 C111 110.9(8) . . ?
C121 N1 C141 105.0(7) . . ?
C111 N1 C141 112.5(7) . . ?
C121 N1 C131 111.7(8) . . ?
C111 N1 C131 106.9(7) . . ?
C141 N1 C131 109.9(8) . . ?
C112 C111 N1 116.5(8) . . ?
C112 C111 H11A 108.2 . . ?
N1 C111 H11A 108.2 . . ?
C112 C111 H11B 108.2 . . ?
N1 C111 H11B 108.2 . . ?
H11A C111 H11B 107.3 . . ?
C111 C112 C113 109.6(8) . . ?
C111 C112 H11C 109.7 . . ?
C113 C112 H11C 109.7 . . ?
C111 C112 H11D 109.7 . . ?
C113 C112 H11D 109.7 . . ?
H11C C112 H11D 108.2 . . ?
C112 C113 C114 113.9(9) . . ?
C112 C113 H11E 108.8 . . ?
C114 C113 H11E 108.8 . . ?
C112 C113 H11F 108.8 . . ?
C114 C113 H11F 108.8 . . ?
H11E C113 H11F 107.7 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C122 C121 N1 115.4(8) . . ?
C122 C121 H12A 108.4 . . ?
N1 C121 H12A 108.4 . . ?
C122 C121 H12B 108.4 . . ?
N1 C121 H12B 108.4 . . ?
H12A C121 H12B 107.5 . . ?
C121 C122 C123 110.2(10) . . ?
C121 C122 H12C 109.6 . . ?
C123 C122 H12C 109.6 . . ?
C121 C122 H12D 109.6 . . ?
C123 C122 H12D 109.6 . . ?
H12C C122 H12D 108.1 . . ?
C124 C123 C122 117.0(12) . . ?
C124 C123 H12E 108.1 . . ?
C122 C123 H12E 108.1 . . ?
C124 C123 H12F 108.1 . . ?
C122 C123 H12F 108.1 . . ?
H12E C123 H12F 107.3 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C132 C131 N1 115.4(8) . . ?
C132 C131 H13A 108.4 . . ?
N1 C131 H13A 108.4 . . ?
C132 C131 H13B 108.4 . . ?
N1 C131 H13B 108.4 . . ?
H13A C131 H13B 107.5 . . ?
C131 C132 C133 111.1(10) . . ?
C131 C132 H13C 109.4 . . ?
C133 C132 H13C 109.4 . . ?
C131 C132 H13D 109.4 . . ?
C133 C132 H13D 109.4 . . ?
H13C C132 H13D 108.0 . . ?
C134 C133 C132 112.8(12) . . ?
C134 C133 H13E 109.0 . . ?
C132 C133 H13E 109.0 . . ?
C134 C133 H13F 109.0 . . ?
C132 C133 H13F 109.0 . . ?
H13E C133 H13F 107.8 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C142 C141 N1 115.4(8) . . ?
C142 C141 H14A 108.4 . . ?
N1 C141 H14A 108.4 . . ?
C142 C141 H14B 108.4 . . ?
N1 C141 H14B 108.4 . . ?
H14A C141 H14B 107.5 . . ?
C143 C142 C141 110.9(8) . . ?
C143 C142 H14C 109.5 . . ?
C141 C142 H14C 109.5 . . ?
C143 C142 H14D 109.5 . . ?
C141 C142 H14D 109.5 . . ?
H14C C142 H14D 108.0 . . ?
C144 C143 C142 117.9(9) . . ?
C144 C143 H14E 107.8 . . ?
C142 C143 H14E 107.8 . . ?
C144 C143 H14F 107.8 . . ?
C142 C143 H14F 107.8 . . ?
H14E C143 H14F 107.2 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
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 O8 1.692(5) . ?
Mo1 O6 1.807(5) . ?
Mo1 O5 1.875(5) . ?
Mo1 O4 1.876(5) . ?
Mo1 N1A 2.313(6) . ?
Mo1 O1 2.329(5) 2 ?
Mo2 O9 1.706(5) . ?
Mo2 O3 1.711(5) . ?
Mo2 O5 1.940(5) . ?
Mo2 O4 1.986(5) 3 ?
Mo2 O7 2.218(5) . ?
Mo2 O1 2.271(5) . ?
Mo3 O10 1.701(5) . ?
Mo3 O7 1.764(5) . ?
Mo3 O11 1.830(5) . ?
Mo3 O11 2.044(5) 2 ?
Mo3 O6 2.069(5) . ?
Mo3 O2 2.363(4) . ?
As1 O1 1.681(5) . ?
As1 O1 1.681(5) 3 ?
As1 O1 1.681(5) 2 ?
As1 O2 1.699(8) . ?
O1A C3A 1.342(9) . ?
O1A C6A 1.446(10) . ?
N1A C1A 1.334(10) . ?
N1A C5A 1.354(10) . ?
C1A C2A 1.376(11) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.389(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.396(11) . ?
C4A C5A 1.365(12) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
N1B C2B 1.11(2) . ?
C1B C2B 1.46(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C C2C 1.365(18) . ?
C1C C6C 1.372(18) . ?
C1C C7C 1.513(17) . ?
C2C C3C 1.39(2) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.393(18) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.356(16) . ?
C4C C8C 1.529(19) . ?
C5C C6C 1.382(16) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
N1 C121 1.505(12) . ?
N1 C111 1.518(14) . ?
N1 C141 1.536(12) . ?
N1 C131 1.541(13) . ?
C111 C112 1.500(14) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.516(16) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.520(16) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C122 1.476(14) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.531(15) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.427(19) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 C132 1.518(17) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.541(18) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.516(19) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.511(15) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.500(14) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.471(15) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 As1 O1 Mo2 169.46(15) 3 . . . ?
O1 As1 O1 Mo2 47.2(5) 2 . . . ?
O2 As1 O1 Mo2 -71.7(3) . . . . ?
O1 As1 O1 Mo1 -66.2(4) 3 . . 3 ?
O1 As1 O1 Mo1 171.6(2) 2 . . 3 ?
O2 As1 O1 Mo1 52.7(3) . . . 3 ?
O1 As1 O2 Mo3 52.87(17) . . . . ?
O1 As1 O2 Mo3 172.87(17) 3 . . . ?
O1 As1 O2 Mo3 -67.13(17) 2 . . . ?
O1 As1 O2 Mo3 172.87(17) . . . 2 ?
O1 As1 O2 Mo3 -67.13(17) 3 . . 2 ?
O1 As1 O2 Mo3 52.87(17) 2 . . 2 ?
O1 As1 O2 Mo3 -67.13(17) . . . 3 ?
O1 As1 O2 Mo3 52.87(17) 3 . . 3 ?
O1 As1 O2 Mo3 172.87(17) 2 . . 3 ?
O8 Mo1 O4 Mo2 168.5(3) . . . 2 ?
O6 Mo1 O4 Mo2 -86.3(3) . . . 2 ?
O5 Mo1 O4 Mo2 27.4(6) . . . 2 ?
N1A Mo1 O4 Mo2 83.9(3) . . . 2 ?
O1 Mo1 O4 Mo2 1.8(3) 2 . . 2 ?
O8 Mo1 O5 Mo2 127.2(7) . . . . ?
O6 Mo1 O5 Mo2 23.4(7) . . . . ?
O4 Mo1 O5 Mo2 -92.3(8) . . . . ?
N1A Mo1 O5 Mo2 -148.6(7) . . . . ?
O1 Mo1 O5 Mo2 -67.8(7) 2 . . . ?
O8 Mo1 O6 Mo3 -127.1(5) . . . . ?
O5 Mo1 O6 Mo3 -21.5(5) . . . . ?
O4 Mo1 O6 Mo3 129.4(5) . . . . ?
O1 Mo1 O6 Mo3 58.0(5) 2 . . . ?
O10 Mo3 O7 Mo2 -130.5(7) . . . . ?
O11 Mo3 O7 Mo2 123.4(7) . . . . ?
O11 Mo3 O7 Mo2 17.1(11) 2 . . . ?
O6 Mo3 O7 Mo2 -32.4(7) . . . . ?
O2 Mo3 O7 Mo2 49.4(7) . . . . ?
O10 Mo3 O11 Mo3 171.0(3) . . . 3 ?
O7 Mo3 O11 Mo3 -82.0(3) . . . 3 ?
O11 Mo3 O11 Mo3 71.9(3) 2 . . 3 ?
O6 Mo3 O11 Mo3 21.5(7) . . . 3 ?
O2 Mo3 O11 Mo3 -0.1(3) . . . 3 ?
C5A N1A C1A C2A 0.8(11) . . . . ?
Mo1 N1A C1A C2A -176.0(6) . . . . ?
N1A C1A C2A C3A 0.8(12) . . . . ?
C6A O1A C3A C2A -7.9(12) . . . . ?
C6A O1A C3A C4A 172.8(8) . . . . ?
C1A C2A C3A O1A 178.2(7) . . . . ?
C1A C2A C3A C4A -2.6(11) . . . . ?
O1A C3A C4A C5A -177.8(8) . . . . ?
C2A C3A C4A C5A 2.9(12) . . . . ?
C1A N1A C5A C4A -0.5(12) . . . . ?
Mo1 N1A C5A C4A 176.1(6) . . . . ?
C3A C4A C5A N1A -1.4(13) . . . . ?
C6C C1C C2C C3C 1.4(17) . . . . ?
C7C C1C C2C C3C -177.2(11) . . . . ?
C1C C2C C3C C4C -1.3(18) . . . . ?
C2C C3C C4C C5C 0.3(16) . . . . ?
C2C C3C C4C C8C -179.5(12) . . . . ?
C3C C4C C5C C6C 0.6(16) . . . . ?
C8C C4C C5C C6C -179.6(11) . . . . ?
C2C C1C C6C C5C -0.5(16) . . . . ?
C7C C1C C6C C5C 178.2(10) . . . . ?
C4C C5C C6C C1C -0.5(15) . . . . ?
C121 N1 C111 C112 60.2(10) . . . . ?
C141 N1 C111 C112 -57.1(11) . . . . ?
C131 N1 C111 C112 -177.8(8) . . . . ?
N1 C111 C112 C113 -164.1(8) . . . . ?
C111 C112 C113 C114 -171.5(9) . . . . ?
C111 N1 C121 C122 56.7(13) . . . . ?
C141 N1 C121 C122 178.4(11) . . . . ?
C131 N1 C121 C122 -62.5(14) . . . . ?
N1 C121 C122 C123 168.9(12) . . . . ?
C121 C122 C123 C124 -170.8(16) . . . . ?
C121 N1 C131 C132 -63.5(12) . . . . ?
C111 N1 C131 C132 175.0(9) . . . . ?
C141 N1 C131 C132 52.7(11) . . . . ?
N1 C131 C132 C133 160.6(10) . . . . ?
C131 C132 C133 C134 -75.2(16) . . . . ?
C121 N1 C141 C142 -179.0(10) . . . . ?
C111 N1 C141 C142 -58.3(12) . . . . ?
C131 N1 C141 C142 60.7(12) . . . . ?
N1 C141 C142 C143 -177.6(9) . . . . ?
C141 C142 C143 C144 64.6(14) . . . . ?
