#------------------------------------------------------------------------------
#$Date: 2026-06-19 01:00:08 +0200 (Fri 19 de Jun de 2026) $
#$Revision: 306596 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721144.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_7721144
loop_
_publ_author_name
'Wang, Chen'
'Guo, Wen-Hang'
'Tang, Wen'
'Cui, Yunzuo'
'Qi, Zhaopeng'
'Liang, Song'
'Zang, Hong-Ying'
'su, zhongmin'
_publ_section_title
;
 Pure Reduced Polyoxometalates Materials as Electroactive Materials Toward
 Proton Energy Storage Device
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT01074A
_journal_year                    2026
_chemical_formula_moiety
'Cd Mo12 O62 P8, 2(C5 H5 N), 2(C2 H7 N), 2(P), 8[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C14 H44 Cd Cl2 Mo12 N4 O62 P8'
_chemical_formula_weight         2842.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-12-04
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-12-30 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                112.498(7)
_cell_angle_beta                 103.961(7)
_cell_angle_gamma                103.425(7)
_cell_formula_units_Z            1
_cell_length_a                   13.298(2)
_cell_length_b                   13.314(2)
_cell_length_c                   15.723(3)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    293.55
_cell_measurement_theta_max      25.064
_cell_measurement_theta_min      2.346
_cell_volume                     2326.7(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.55
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42340
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.111
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_min         2.594
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8437.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_description       block
_exptl_crystal_F_000             1358
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      2.143
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0301P)²+19.3218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7508
_reflns_number_total             8212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01074a2.cif
_cod_data_source_block           Complex2
_cod_original_cell_volume        2326.6(7)
_cod_database_code               7721144
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cl5-O1W
 2.6 with sigma of 0.02
 O3-Cl5
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O30) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5.a Ternary CH refined with riding coordinates:
 O9(H9), O19(H19), O8(H8)
5.b Secondary CH2 refined with riding coordinates:
 O1W(H5A,H1W)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C5(H5), C4(H4), C2(H2A), C3(H3)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
5.e Idealised tetrahedral OH refined as rotating group:
 O29(H29), O2(H2), O15(H15), O26(H26)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 329 electrons were 
found in a volume of 844Å³ in 1 void per unit cell. 
This is consistent with the presence of 
8[C3H7NO], 1[H2O] per Unit Cell 
which account for 330 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Cd1 Cd 0.000000 0.500000 0.500000 0.01341(11) Uani 1 2 d S . P . .
Mo1 Mo 0.13575(3) 0.30041(3) 0.56941(3) 0.01128(9) Uani 1 1 d . . . . .
Mo6 Mo 0.29020(3) 0.60301(3) 0.70324(3) 0.01153(9) Uani 1 1 d . . . . .
Mo3 Mo 0.04852(3) 0.37133(4) 0.25222(3) 0.01249(10) Uani 1 1 d . . . . .
Mo4 Mo 0.15980(3) 0.59631(3) 0.35056(3) 0.01282(10) Uani 1 1 d . . . . .
Mo5 Mo 0.30398(3) 0.72657(3) 0.60922(3) 0.01271(10) Uani 1 1 d . . . . .
Mo2 Mo 0.03665(3) 0.20078(3) 0.37829(3) 0.01239(10) Uani 1 1 d . . . . .
P1 P 0.26699(9) 0.44603(10) 0.46363(8) 0.0096(2) Uani 1 1 d . . . . .
P4 P 0.39597(10) 0.40517(11) 0.73037(9) 0.0157(3) Uani 1 1 d . . . . .
P3 P 0.09718(11) 0.12068(11) 0.17418(9) 0.0185(3) Uani 1 1 d . . . . .
P2 P 0.41449(11) 0.80060(11) 0.46240(10) 0.0204(3) Uani 1 1 d . . . . .
O9 O 0.1746(3) 0.6268(3) 0.6166(2) 0.0139(7) Uani 1 1 d . . . . .
H9 H 0.156264 0.684689 0.664957 0.021 Uiso 1 1 calc R U . . .
O19 O 0.0396(3) 0.4952(3) 0.3663(2) 0.0135(7) Uani 1 1 d . . . . .
H19 H -0.024132 0.508788 0.332591 0.020 Uiso 1 1 calc R U . . .
O13 O 0.2657(3) 0.5642(3) 0.4691(2) 0.0137(7) Uani 1 1 d . . . . .
O8 O 0.0252(3) 0.3320(3) 0.4853(2) 0.0134(7) Uani 1 1 d . . . . .
H8 H -0.042848 0.292019 0.490860 0.020 Uiso 1 1 calc R U . . .
O23 O -0.0533(3) 0.2510(3) 0.2818(2) 0.0156(7) Uani 1 1 d . . . . .
O6 O 0.1613(3) 0.4620(3) 0.6871(2) 0.0141(7) Uani 1 1 d . . . . .
O11 O 0.1863(3) 0.7276(3) 0.4919(2) 0.0159(7) Uani 1 1 d . . . . .
O21 O 0.1622(3) 0.3500(3) 0.3754(2) 0.0126(6) Uani 1 1 d . . . . .
O12 O 0.4208(3) 0.7901(3) 0.5578(3) 0.0224(8) Uani 1 1 d . . . . .
O18 O 0.1878(3) 0.4683(3) 0.2595(3) 0.0177(7) Uani 1 1 d . . . . .
O30 O 0.2546(3) 0.4449(3) 0.5591(2) 0.0120(6) Uani 1 1 d . U . . .
O22 O 0.0779(3) 0.2272(3) 0.1683(3) 0.0223(8) Uani 1 1 d . . . . .
O29 O 0.3733(3) 0.4291(3) 0.4561(3) 0.0171(7) Uani 1 1 d . . . . .
H29 H 0.387226 0.387450 0.480850 0.026 Uiso 1 1 calc R U . . .
O28 O 0.1697(3) 0.1996(3) 0.4622(2) 0.0168(7) Uani 1 1 d . . . . .
O16 O 0.3141(3) 0.7020(3) 0.3739(3) 0.0222(8) Uani 1 1 d . . . . .
O4 O 0.2818(3) 0.3096(3) 0.6600(3) 0.0198(7) Uani 1 1 d . . . . .
O5 O 0.0554(3) 0.2116(3) 0.5984(3) 0.0235(8) Uani 1 1 d . . . . .
O3 O 0.3930(3) 0.5265(3) 0.7528(3) 0.0226(8) Uani 1 1 d D . . . .
O7 O 0.3083(3) 0.7031(3) 0.8160(3) 0.0226(8) Uani 1 1 d . . . . .
O20 O -0.0493(3) 0.3636(3) 0.1577(3) 0.0264(8) Uani 1 1 d . . . . .
O10 O 0.3259(3) 0.8580(3) 0.6993(3) 0.0258(8) Uani 1 1 d . . . . .
O17 O 0.0874(3) 0.6427(3) 0.2801(3) 0.0260(8) Uani 1 1 d . . . . .
O24 O -0.0687(3) 0.0865(3) 0.3586(3) 0.0255(8) Uani 1 1 d . . . . .
O25 O 0.0779(3) 0.1092(3) 0.2630(3) 0.0224(8) Uani 1 1 d . . . . .
O2 O 0.4802(3) 0.3935(3) 0.6774(3) 0.0274(9) Uani 1 1 d . . . . .
H2 H 0.480107 0.326806 0.656756 0.041 Uiso 1 1 calc R U . . .
O15 O 0.5216(3) 0.7954(3) 0.4437(3) 0.0280(9) Uani 1 1 d . . . . .
H15 H 0.514930 0.727071 0.413376 0.042 Uiso 1 1 calc R U . . .
O1 O 0.4335(3) 0.3927(4) 0.8237(3) 0.0294(9) Uani 1 1 d . . . . .
O14 O 0.4081(3) 0.9204(3) 0.4767(3) 0.0293(9) Uani 1 1 d . . . . .
O26 O 0.2161(4) 0.1316(4) 0.1833(4) 0.0393(11) Uani 1 1 d . . . . .
H26 H 0.240507 0.177014 0.163369 0.059 Uiso 1 1 calc R U . . .
O27 O 0.0154(4) 0.0089(4) 0.0814(3) 0.0428(12) Uani 1 1 d . . . . .
N1 N 0.6352(4) 0.4236(5) 0.9136(4) 0.0383(13) Uani 1 1 d . . . . .
H1 H 0.567803 0.412308 0.881958 0.046 Uiso 1 1 calc R U . . .
N2 N 0.7205(5) 0.9328(5) 0.4473(5) 0.0420(14) Uani 1 1 d . . . . .
C1 C 0.7065(6) 0.4181(7) 0.8676(5) 0.0416(16) Uani 1 1 d . . . . .
H1A H 0.683325 0.402899 0.801686 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6661(6) 0.4461(8) 1.0080(5) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.614338 0.449900 1.038620 0.063 Uiso 1 1 calc R U . . .
C6 C 0.8281(7) 1.0236(6) 0.5172(7) 0.059(2) Uani 1 1 d . . . . .
H6A H 0.884744 1.010536 0.491200 0.089 Uiso 1 1 calc R U . . .
H6B H 0.844795 1.021461 0.579272 0.089 Uiso 1 1 calc R U . . .
H6C H 0.825240 1.098537 0.527129 0.089 Uiso 1 1 calc R U . . .
C4 C 0.7723(7) 0.4639(9) 1.0609(6) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.794009 0.480514 1.127107 0.073 Uiso 1 1 calc R U . . .
C2 C 0.8137(6) 0.4347(8) 0.9158(6) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.863863 0.431247 0.883511 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6863(8) 0.9275(7) 0.3491(6) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.619086 0.861295 0.305562 0.086 Uiso 1 1 calc R U . . .
H7B H 0.743876 0.920195 0.322849 0.086 Uiso 1 1 calc R U . . .
H7C H 0.673697 0.997483 0.354699 0.086 Uiso 1 1 calc R U . . .
C3 C 0.8459(6) 0.4563(8) 1.0123(6) 0.057(2) Uani 1 1 d . U . . .
H3 H 0.918314 0.466049 1.045658 0.069 Uiso 1 1 calc R U . . .
H2B H 0.668(9) 0.921(9) 0.465(8) 0.09(3) Uiso 1 1 d . . . . .
Cl5 Cl 0.49019(16) 0.46395(19) 0.37608(15) 0.0544(5) Uani 1 1 d D U . . .
O1W O 0.5898(3) 0.3285(3) 0.3316(2) 0.0173(7) Uani 1 1 d D . . . .
H5A H 0.569518 0.384639 0.378350 0.026 Uiso 1 1 calc R U . . .
H1W H 0.524934 0.267360 0.275525 0.026 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
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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
O9 Cd1 O9 180.0 2_566 . ?
O19 Cd1 O9 83.84(12) 2_566 . ?
O19 Cd1 O9 83.84(12) . 2_566 ?
O19 Cd1 O9 96.16(12) . . ?
O19 Cd1 O9 96.16(12) 2_566 2_566 ?
O19 Cd1 O19 180.00(18) . 2_566 ?
O19 Cd1 O8 95.81(11) 2_566 2_566 ?
O19 Cd1 O8 84.19(11) . 2_566 ?
O19 Cd1 O8 95.81(11) . . ?
O19 Cd1 O8 84.19(11) 2_566 . ?
O8 Cd1 O9 97.05(11) . . ?
O8 Cd1 O9 97.05(11) 2_566 2_566 ?
O8 Cd1 O9 82.95(11) 2_566 . ?
O8 Cd1 O9 82.95(11) . 2_566 ?
O8 Cd1 O8 180.00(16) . 2_566 ?
O8 Mo1 Mo2 48.93(9) . . ?
O8 Mo1 O6 87.05(13) . . ?
O8 Mo1 O30 81.63(12) . . ?
O8 Mo1 O4 163.44(14) . . ?
O6 Mo1 Mo2 134.48(9) . . ?
O6 Mo1 O30 71.67(12) . . ?
O30 Mo1 Mo2 88.53(8) . . ?
O28 Mo1 Mo2 48.00(10) . . ?
O28 Mo1 O8 95.44(14) . . ?
O28 Mo1 O6 154.26(14) . . ?
O28 Mo1 O30 83.32(13) . . ?
O28 Mo1 O4 85.02(14) . . ?
O4 Mo1 Mo2 132.91(10) . . ?
O4 Mo1 O6 85.54(14) . . ?
O4 Mo1 O30 81.98(13) . . ?
O5 Mo1 Mo2 101.15(13) . . ?
O5 Mo1 O8 101.93(16) . . ?
O5 Mo1 O6 98.66(16) . . ?
O5 Mo1 O30 169.66(15) . . ?
O5 Mo1 O28 105.81(17) . . ?
O5 Mo1 O4 93.83(16) . . ?
O9 Mo6 Mo5 48.75(9) . . ?
O9 Mo6 O6 86.74(13) . . ?
O9 Mo6 O30 82.08(13) . . ?
O9 Mo6 O3 161.12(14) . . ?
O6 Mo6 Mo5 133.69(9) . . ?
O6 Mo6 O30 71.83(12) . . ?
O30 Mo6 Mo5 87.68(8) . . ?
O3 Mo6 Mo5 133.12(11) . . ?
O3 Mo6 O6 84.32(14) . . ?
O3 Mo6 O30 79.34(13) . . ?
O7 Mo6 Mo5 101.70(13) . . ?
O7 Mo6 O9 102.03(16) . . ?
O7 Mo6 O6 99.39(16) . . ?
O7 Mo6 O30 170.24(15) . . ?
O7 Mo6 O3 95.82(16) . . ?
O7 Mo6 O1W 106.07(17) . 2_666 ?
O1W Mo6 Mo5 47.86(10) 2_666 . ?
O1W Mo6 O9 95.21(14) 2_666 . ?
O1W Mo6 O6 153.41(13) 2_666 . ?
O1W Mo6 O30 82.16(13) 2_666 . ?
O1W Mo6 O3 85.60(15) 2_666 . ?
O19 Mo3 Mo4 48.33(9) . . ?
O19 Mo3 O23 86.83(13) . . ?
O19 Mo3 O21 82.24(12) . . ?
O19 Mo3 O22 161.18(13) . . ?
O23 Mo3 Mo4 133.85(9) . . ?
O23 Mo3 O21 72.34(12) . . ?
O21 Mo3 Mo4 88.85(8) . . ?
O18 Mo3 Mo4 47.68(10) . . ?
O18 Mo3 O19 94.70(14) . . ?
O18 Mo3 O23 155.85(14) . . ?
O18 Mo3 O21 83.97(13) . . ?
O18 Mo3 O22 88.34(15) . . ?
O22 Mo3 Mo4 135.64(11) . . ?
O22 Mo3 O23 82.98(14) . . ?
O22 Mo3 O21 79.61(13) . . ?
O20 Mo3 Mo4 100.66(14) . . ?
O20 Mo3 O19 101.50(17) . . ?
O20 Mo3 O23 98.36(16) . . ?
O20 Mo3 O21 169.91(16) . . ?
O20 Mo3 O18 104.90(17) . . ?
O20 Mo3 O22 95.62(17) . . ?
O19 Mo4 Mo3 48.40(9) . . ?
O19 Mo4 O13 81.05(12) . . ?
O19 Mo4 O11 87.13(13) . . ?
O19 Mo4 O16 161.81(14) . . ?
O13 Mo4 Mo3 87.89(8) . . ?
O11 Mo4 Mo3 133.90(9) . . ?
O11 Mo4 O13 71.27(12) . . ?
O18 Mo4 Mo3 47.75(10) . . ?
O18 Mo4 O19 94.83(14) . . ?
O18 Mo4 O13 83.86(13) . . ?
O18 Mo4 O11 154.46(14) . . ?
O18 Mo4 O16 86.89(15) . . ?
O16 Mo4 Mo3 134.33(11) . . ?
O16 Mo4 O13 81.14(13) . . ?
O16 Mo4 O11 83.71(14) . . ?
O17 Mo4 Mo3 100.89(14) . . ?
O17 Mo4 O19 101.12(16) . . ?
O17 Mo4 O13 169.99(16) . . ?
O17 Mo4 O11 98.98(16) . . ?
O17 Mo4 O18 105.57(17) . . ?
O17 Mo4 O16 95.82(17) . . ?
O9 Mo5 Mo6 48.49(9) . . ?
O9 Mo5 O13 82.94(13) . . ?
O9 Mo5 O11 85.58(13) . . ?
O9 Mo5 O12 162.44(14) . . ?
O13 Mo5 Mo6 89.74(8) . . ?
O11 Mo5 Mo6 132.86(9) . . ?
O11 Mo5 O13 72.03(12) . . ?
O12 Mo5 Mo6 135.04(11) . . ?
O12 Mo5 O13 80.00(13) . . ?
O12 Mo5 O11 85.27(14) . . ?
O10 Mo5 Mo6 100.44(13) . . ?
O10 Mo5 O9 101.33(16) . . ?
O10 Mo5 O13 169.33(15) . . ?
O10 Mo5 O11 98.38(16) . . ?
O10 Mo5 O12 94.80(17) . . ?
O10 Mo5 O1W 105.13(17) . 2_666 ?
O1W Mo5 Mo6 48.19(10) 2_666 . ?
O1W Mo5 O9 95.28(14) 2_666 . ?
O1W Mo5 O13 84.04(13) 2_666 . ?
O1W Mo5 O11 155.79(14) 2_666 . ?
O1W Mo5 O12 87.06(15) 2_666 . ?
O8 Mo2 Mo1 48.58(9) . . ?
O8 Mo2 O23 85.59(13) . . ?
O8 Mo2 O21 82.35(12) . . ?
O8 Mo2 O25 161.24(14) . . ?
O23 Mo2 Mo1 132.93(9) . . ?
O23 Mo2 O21 72.58(12) . . ?
O21 Mo2 Mo1 88.85(8) . . ?
O28 Mo2 Mo1 47.95(10) . . ?
O28 Mo2 O8 95.05(14) . . ?
O28 Mo2 O23 155.36(13) . . ?
O28 Mo2 O21 83.08(13) . . ?
O28 Mo2 O25 85.60(15) . . ?
O24 Mo2 Mo1 101.61(13) . . ?
O24 Mo2 O8 102.32(16) . . ?
O24 Mo2 O23 97.83(16) . . ?
O24 Mo2 O21 169.15(15) . . ?
O24 Mo2 O28 106.04(17) . . ?
O24 Mo2 O25 95.47(17) . . ?
O25 Mo2 Mo1 133.25(11) . . ?
O25 Mo2 O23 86.15(14) . . ?
O25 Mo2 O21 79.11(13) . . ?
O13 P1 O30 107.52(18) . . ?
O21 P1 O13 107.12(18) . . ?
O21 P1 O30 107.25(18) . . ?
O29 P1 O13 111.54(19) . . ?
O29 P1 O21 113.16(19) . . ?
O29 P1 O30 109.99(19) . . ?
O4 P4 O2 109.2(2) . . ?
O3 P4 O4 111.3(2) . . ?
O3 P4 O2 104.1(2) . . ?
O1 P4 O4 109.2(2) . . ?
O1 P4 O3 112.1(2) . . ?
O1 P4 O2 110.9(2) . . ?
O22 P3 O25 112.2(2) . . ?
O22 P3 O27 110.0(2) . . ?
O26 P3 O22 108.9(2) . . ?
O26 P3 O25 108.9(2) . . ?
O26 P3 O27 110.2(3) . . ?
O27 P3 O25 106.6(2) . . ?
O12 P2 O14 109.6(2) . . ?
O16 P2 O12 110.9(2) . . ?
O16 P2 O15 109.7(2) . . ?
O16 P2 O14 110.3(2) . . ?
O15 P2 O12 108.5(2) . . ?
O15 P2 O14 107.8(2) . . ?
Cd1 O9 H9 101.7 . . ?
Mo6 O9 Cd1 131.26(16) . . ?
Mo6 O9 Mo5 82.76(12) . . ?
Mo6 O9 H9 101.7 . . ?
Mo5 O9 Cd1 132.41(16) . . ?
Mo5 O9 H9 101.7 . . ?
Cd1 O19 H19 100.1 . . ?
Mo3 O19 Cd1 133.18(16) . . ?
Mo3 O19 H19 100.1 . . ?
Mo4 O19 Cd1 133.16(16) . . ?
Mo4 O19 Mo3 83.27(12) . . ?
Mo4 O19 H19 100.1 . . ?
Mo5 O13 Mo4 102.08(13) . . ?
P1 O13 Mo4 127.92(19) . . ?
P1 O13 Mo5 125.10(18) . . ?
Cd1 O8 H8 100.6 . . ?
Mo1 O8 Cd1 132.14(16) . . ?
Mo1 O8 Mo2 82.48(12) . . ?
Mo1 O8 H8 100.6 . . ?
Mo2 O8 Cd1 133.94(16) . . ?
Mo2 O8 H8 100.6 . . ?
Mo2 O23 Mo3 113.80(15) . . ?
Mo6 O6 Mo1 113.22(14) . . ?
Mo4 O11 Mo5 113.33(15) . . ?
Mo2 O21 Mo3 100.35(12) . . ?
P1 O21 Mo3 126.53(18) . . ?
P1 O21 Mo2 125.99(18) . . ?
P2 O12 Mo5 134.5(2) . . ?
Mo4 O18 Mo3 84.58(13) . . ?
Mo6 O30 Mo1 101.88(12) . . ?
P1 O30 Mo1 127.20(18) . . ?
P1 O30 Mo6 126.46(18) . . ?
P3 O22 Mo3 138.7(2) . . ?
P1 O29 H29 109.5 . . ?
Mo1 O28 Mo2 84.05(13) . . ?
P2 O16 Mo4 137.0(2) . . ?
P4 O4 Mo1 136.1(2) . . ?
P4 O3 Mo6 139.6(2) . . ?
P3 O25 Mo2 136.9(2) . . ?
P4 O2 H2 109.5 . . ?
P2 O15 H15 109.5 . . ?
P3 O26 H26 109.5 . . ?
C1 N1 H1 119.4 . . ?
C1 N1 C5 121.2(6) . . ?
C5 N1 H1 119.4 . . ?
C6 N2 C7 114.3(6) . . ?
C6 N2 H2B 120(8) . . ?
C7 N2 H2B 112(7) . . ?
N1 C1 H1A 119.7 . . ?
N1 C1 C2 120.6(6) . . ?
C2 C1 H1A 119.7 . . ?
N1 C5 H5 119.3 . . ?
N1 C5 C4 121.3(7) . . ?
C4 C5 H5 119.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C4 H4 121.3 . . ?
C5 C4 C3 117.4(7) . . ?
C3 C4 H4 121.3 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.8(7) . . ?
C3 C2 H2A 120.6 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 H3 119.7 . . ?
Mo6 O1W H5A 114.7 2_666 . ?
Mo6 O1W H1W 114.7 2_666 . ?
Mo5 O1W Mo6 83.95(13) 2_666 2_666 ?
Mo5 O1W H5A 114.7 2_666 . ?
Mo5 O1W H1W 114.7 2_666 . ?
H5A O1W H1W 111.7 . . ?
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
Cd1 O9 2.315(3) . ?
Cd1 O9 2.315(3) 2_566 ?
Cd1 O19 2.269(3) . ?
Cd1 O19 2.269(3) 2_566 ?
Cd1 O8 2.271(3) 2_566 ?
Cd1 O8 2.270(3) . ?
Mo1 Mo2 2.5986(8) . ?
Mo1 O8 1.966(3) . ?
Mo1 O6 2.116(3) . ?
Mo1 O30 2.275(3) . ?
Mo1 O28 1.940(3) . ?
Mo1 O4 2.059(3) . ?
Mo1 O5 1.675(3) . ?
Mo6 Mo5 2.6031(6) . ?
Mo6 O9 1.965(3) . ?
Mo6 O6 2.112(3) . ?
Mo6 O30 2.271(3) . ?
Mo6 O3 2.062(3) . ?
Mo6 O7 1.677(3) . ?
Mo6 O1W 1.951(3) 2_666 ?
Mo3 Mo4 2.6164(8) . ?
Mo3 O19 1.970(3) . ?
Mo3 O23 2.118(3) . ?
Mo3 O21 2.308(3) . ?
Mo3 O18 1.945(3) . ?
Mo3 O22 2.058(4) . ?
Mo3 O20 1.674(4) . ?
Mo4 O19 1.968(3) . ?
Mo4 O13 2.294(3) . ?
Mo4 O11 2.117(3) . ?
Mo4 O18 1.943(3) . ?
Mo4 O16 2.055(4) . ?
Mo4 O17 1.680(4) . ?
Mo5 O9 1.973(3) . ?
Mo5 O13 2.256(3) . ?
Mo5 O11 2.118(3) . ?
Mo5 O12 2.074(3) . ?
Mo5 O10 1.679(4) . ?
Mo5 O1W 1.941(3) 2_666 ?
Mo2 O8 1.976(3) . ?
Mo2 O23 2.109(3) . ?
Mo2 O21 2.303(3) . ?
Mo2 O28 1.942(3) . ?
Mo2 O24 1.677(4) . ?
Mo2 O25 2.042(3) . ?
P1 O13 1.547(3) . ?
P1 O21 1.543(3) . ?
P1 O30 1.554(3) . ?
P1 O29 1.508(3) . ?
P4 O4 1.537(4) . ?
P4 O3 1.528(4) . ?
P4 O2 1.550(4) . ?
P4 O1 1.517(4) . ?
P3 O22 1.530(4) . ?
P3 O25 1.536(4) . ?
P3 O26 1.520(4) . ?
P3 O27 1.532(4) . ?
P2 O12 1.543(4) . ?
P2 O16 1.527(4) . ?
P2 O15 1.534(4) . ?
P2 O14 1.549(4) . ?
O9 H9 0.9800 . ?
O19 H19 0.9800 . ?
O8 H8 0.9800 . ?
O29 H29 0.8200 . ?
O2 H2 0.8200 . ?
O15 H15 0.8200 . ?
O26 H26 0.8200 . ?
N1 H1 0.8600 . ?
N1 C1 1.323(8) . ?
N1 C5 1.330(9) . ?
N2 C6 1.462(10) . ?
N2 C7 1.470(10) . ?
N2 H2B 0.83(10) . ?
C1 H1A 0.9300 . ?
C1 C2 1.363(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.378(11) . ?
C2 H2A 0.9300 . ?
C2 C3 1.366(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 H3 0.9300 . ?
O1W H5A 0.9700 . ?
O1W H1W 0.9700 . ?
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
O13 P1 O21 Mo3 13.6(3) . . . . ?
O13 P1 O21 Mo2 -130.9(2) . . . . ?
O13 P1 O30 Mo1 131.7(2) . . . . ?
O13 P1 O30 Mo6 -20.2(3) . . . . ?
O21 P1 O13 Mo4 -14.9(3) . . . . ?
O21 P1 O13 Mo5 135.8(2) . . . . ?
O21 P1 O30 Mo1 16.8(3) . . . . ?
O21 P1 O30 Mo6 -135.2(2) . . . . ?
O12 P2 O16 Mo4 27.0(4) . . . . ?
O30 P1 O13 Mo4 -129.9(2) . . . . ?
O30 P1 O13 Mo5 20.8(3) . . . . ?
O30 P1 O21 Mo3 128.8(2) . . . . ?
O30 P1 O21 Mo2 -15.7(3) . . . . ?
O22 P3 O25 Mo2 -1.9(4) . . . . ?
O29 P1 O13 Mo4 109.5(2) . . . . ?
O29 P1 O13 Mo5 -99.8(2) . . . . ?
O29 P1 O21 Mo3 -109.7(2) . . . . ?
O29 P1 O21 Mo2 105.8(2) . . . . ?
O29 P1 O30 Mo1 -106.7(2) . . . . ?
O29 P1 O30 Mo6 101.4(2) . . . . ?
O16 P2 O12 Mo5 -30.9(4) . . . . ?
O4 P4 O3 Mo6 -11.7(4) . . . . ?
O3 P4 O4 Mo1 13.8(4) . . . . ?
O25 P3 O22 Mo3 8.1(4) . . . . ?
O2 P4 O4 Mo1 -100.5(3) . . . . ?
O2 P4 O3 Mo6 105.7(4) . . . . ?
O15 P2 O12 Mo5 -151.5(3) . . . . ?
O15 P2 O16 Mo4 146.8(3) . . . . ?
O1 P4 O4 Mo1 138.1(3) . . . . ?
O1 P4 O3 Mo6 -134.4(3) . . . . ?
O14 P2 O12 Mo5 91.1(3) . . . . ?
O14 P2 O16 Mo4 -94.6(4) . . . . ?
O26 P3 O22 Mo3 -112.5(4) . . . . ?
O26 P3 O25 Mo2 118.7(4) . . . . ?
O27 P3 O22 Mo3 126.6(4) . . . . ?
O27 P3 O25 Mo2 -122.4(4) . . . . ?
N1 C1 C2 C3 0.3(13) . . . . ?
N1 C5 C4 C3 -0.7(14) . . . . ?
C1 N1 C5 C4 -0.4(13) . . . . ?
C1 C2 C3 C4 -1.4(14) . . . . ?
C5 N1 C1 C2 0.6(12) . . . . ?
C5 C4 C3 C2 1.6(15) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.021 0.000 1.000 844 329 '8 C3H7NO,1 H2O'
