#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:52:44 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046673.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_7046673
loop_
_publ_author_name
'Zhang, Panpan'
'Singh, Vikram'
'Jia, Jiage'
'Zhang, Dongdi'
'Ma, Pengtao'
'Wang, Jingping'
'Niu, Jingyang'
_publ_section_title
;
 Organometallic functionalized non-classical polyoxometalates: synthesis,
 characterization and electrochemical properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9317
_journal_page_last               9323
_journal_paper_doi               10.1039/c8dt01712c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C3 Mn Mo12 O48 Te2, 18.0[H2O], 5.0[NH4]'
_chemical_formula_sum            'C3 H56 Mn Mo12 N5 O66 Te2'
_chemical_formula_weight         2624.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2018-06-09 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5921(10)
_cell_length_b                   20.293(2)
_cell_length_c                   28.550(3)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.39
_cell_volume                     6136.7(11)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            36916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.051
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1438 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.4484. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_description       block
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0235P)²+14.6671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6682
_reflns_number_total             7741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01712c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7046673--7046674.cif.'
_cod_original_cell_volume        6136.7(10)
_cod_database_code               7046673
_shelx_shelxl_version_number     2018/1
_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_max   0.616
_shelx_estimated_absorpt_t_min   0.302
_olex2_refinement_description
;
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 907.0 electrons were found in a volume of 2421.0Å^3 in 1 void. This is consistent with the presence of 18[H2O], 5[NH4 ] per formula unit which account for 940.0 electrons.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Te1 Te 0.32787(3) 0.250000 1.07428(2) 0.01367(7) Uani 1 2 d S T P
Te2 Te 0.08384(3) 0.250000 0.95891(2) 0.01642(7) Uani 1 2 d S T P
Mo1 Mo 0.32069(3) 0.34301(2) 1.19285(2) 0.01899(7) Uani 1 1 d . . .
Mo2 Mo 0.02869(3) 0.33740(2) 1.05275(2) 0.01646(7) Uani 1 1 d . . .
Mo3 Mo 0.02955(4) 0.250000 1.15262(2) 0.01818(9) Uani 1 2 d S T P
Mo4 Mo 0.34951(3) 0.42285(2) 1.09359(2) 0.01853(7) Uani 1 1 d . . .
Mo5 Mo 0.44086(4) 0.250000 0.92082(2) 0.01729(9) Uani 1 2 d S T P
Mo6 Mo 0.30383(3) 0.40491(2) 0.97178(2) 0.01896(7) Uani 1 1 d . . .
Mo7 Mo 0.19597(3) 0.33214(2) 0.85881(2) 0.02266(8) Uani 1 1 d . . .
Mn1 Mn 0.41358(8) 0.250000 0.80702(3) 0.02563(18) Uani 1 2 d S T P
O1 O -0.0294(3) 0.250000 1.02109(12) 0.0187(7) Uani 1 2 d S T P
O2 O 0.1462(3) 0.250000 1.08320(12) 0.0159(7) Uani 1 2 d S T P
O3 O 0.3567(2) 0.18173(11) 1.11682(8) 0.0185(5) Uani 1 1 d . . .
O4 O -0.0954(4) 0.250000 1.18978(13) 0.0321(9) Uani 1 2 d S T P
O5 O 0.4166(2) 0.18163(12) 0.95765(9) 0.0226(5) Uani 1 1 d . . .
O6 O 0.2208(4) 0.250000 0.82269(12) 0.0221(8) Uani 1 2 d S T P
O7 O 0.3999(2) 0.18873(12) 0.86311(9) 0.0223(5) Uani 1 1 d . . .
O8 O 0.1445(2) 0.38946(12) 1.07569(9) 0.0219(5) Uani 1 1 d . . .
O9 O 0.2338(3) 0.38617(13) 0.91115(9) 0.0263(6) Uani 1 1 d . . .
O10 O 0.6008(4) 0.250000 0.91140(14) 0.0304(9) Uani 1 2 d S T P
O11 O -0.0592(2) 0.31462(13) 1.10442(9) 0.0226(5) Uani 1 1 d . . .
O12 O 0.1235(2) 0.18368(12) 1.17192(9) 0.0219(5) Uani 1 1 d . . .
O13 O 0.2259(3) 0.250000 0.91297(11) 0.0171(7) Uani 1 2 d S T P
O14 O 0.1535(2) 0.17906(11) 0.99387(9) 0.0195(5) Uani 1 1 d . . .
O15 O 0.3023(3) 0.50067(12) 1.07847(10) 0.0277(6) Uani 1 1 d . . .
O16 O 0.1885(3) 0.46003(13) 0.98806(10) 0.0270(6) Uani 1 1 d . . .
O17 O 0.3641(2) 0.38176(12) 1.03339(9) 0.0228(6) Uani 1 1 d . . .
O18 O 0.2825(3) 0.42106(12) 1.15602(9) 0.0227(5) Uani 1 1 d . . .
O19 O 0.3242(4) 0.250000 1.20188(13) 0.0249(8) Uani 1 2 d S T P
O20 O -0.0726(3) 0.38831(14) 1.02370(10) 0.0310(6) Uani 1 1 d . . .
O21 O 0.4251(3) 0.45514(14) 0.95577(11) 0.0343(7) Uani 1 1 d . . .
O22 O 0.0369(3) 0.32516(15) 0.86803(11) 0.0356(7) Uani 1 1 d . . .
O23 O 0.5069(3) 0.43215(13) 1.10551(10) 0.0283(6) Uani 1 1 d . . .
O24 O 0.2123(3) 0.38765(15) 0.81470(10) 0.0393(8) Uani 1 1 d . . .
O25 O 0.4780(3) 0.35797(14) 1.20061(10) 0.0285(6) Uani 1 1 d . . .
O26 O 0.2567(3) 0.36923(14) 1.24439(10) 0.0317(6) Uani 1 1 d . . .
O27 O 0.4144(5) 0.1488(2) 0.73333(14) 0.0676(12) Uani 1 1 d . . .
O28 O 0.6889(5) 0.250000 0.8005(2) 0.083(2) Uani 1 2 d S T P
C1 C 0.4098(5) 0.1882(2) 0.76202(16) 0.0403(11) Uani 1 1 d . . .
C2 C 0.5825(7) 0.250000 0.8037(2) 0.0424(16) Uani 1 2 d S T P
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'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Te1 O2 94.41(10) 7_565 .
O3 Te1 O2 94.41(10) . .
O3 Te1 O3 95.77(15) 7_565 .
O13 Te2 O1 165.11(13) . .
O14 Te2 O1 77.42(10) . .
O14 Te2 O1 77.42(10) 7_565 .
O14 Te2 O13 93.00(10) 7_565 .
O14 Te2 O13 93.01(10) . .
O14 Te2 O14 98.47(15) 7_565 .
O12 Mo1 O3 81.22(9) 7_565 7_565
O18 Mo1 O3 72.34(10) . 7_565
O18 Mo1 O12 81.88(10) . 7_565
O19 Mo1 O3 84.64(13) . 7_565
O19 Mo1 O12 79.32(14) . 7_565
O19 Mo1 O18 152.19(13) . .
O25 Mo1 O3 89.96(12) . 7_565
O25 Mo1 O12 170.97(12) . 7_565
O25 Mo1 O18 97.37(13) . .
O25 Mo1 O19 98.02(15) . .
O26 Mo1 O3 164.82(12) . 7_565
O26 Mo1 O12 86.28(12) . 7_565
O26 Mo1 O18 97.47(12) . .
O26 Mo1 O19 101.54(15) . .
O26 Mo1 O25 102.73(14) . .
O1 Mo2 O2 70.87(10) . .
O1 Mo2 O14 73.25(11) . 7_565
O8 Mo2 O1 152.25(12) . .
O8 Mo2 O2 86.87(10) . .
O8 Mo2 O11 102.18(12) . .
O8 Mo2 O14 87.46(11) . 7_565
O11 Mo2 O1 89.10(13) . .
O11 Mo2 O2 77.08(11) . .
O11 Mo2 O14 155.57(10) . 7_565
O14 Mo2 O2 81.16(11) 7_565 .
O20 Mo2 O1 96.83(13) . .
O20 Mo2 O2 167.70(12) . .
O20 Mo2 O8 104.95(13) . .
O20 Mo2 O11 103.17(13) . .
O20 Mo2 O14 95.74(12) . 7_565
O4 Mo3 O2 160.66(16) . .
O4 Mo3 O11 93.43(13) . .
O4 Mo3 O11 93.43(13) . 7_565
O4 Mo3 O12 104.19(12) . .
O4 Mo3 O12 104.19(12) . 7_565
O11 Mo3 O2 71.58(9) 7_565 .
O11 Mo3 O2 71.58(9) . .
O11 Mo3 O11 76.38(14) 7_565 .
O12 Mo3 O2 88.07(10) . .
O12 Mo3 O2 88.07(10) 7_565 .
O12 Mo3 O11 157.75(11) . .
O12 Mo3 O11 157.75(11) 7_565 7_565
O12 Mo3 O11 88.93(11) . 7_565
O12 Mo3 O11 88.93(11) 7_565 .
O12 Mo3 O12 99.57(17) 7_565 .
O3 Mo4 O8 79.63(9) 7_565 .
O15 Mo4 O3 164.83(12) . 7_565
O15 Mo4 O8 86.59(11) . .
O15 Mo4 O17 101.47(12) . .
O15 Mo4 O18 98.26(12) . .
O15 Mo4 O23 103.48(13) . .
O17 Mo4 O3 81.35(10) . 7_565
O17 Mo4 O8 75.66(10) . .
O17 Mo4 O18 148.72(11) . .
O18 Mo4 O3 73.60(10) . 7_565
O18 Mo4 O8 81.58(10) . .
O23 Mo4 O3 90.72(11) . 7_565
O23 Mo4 O8 169.30(11) . .
O23 Mo4 O17 98.49(13) . .
O23 Mo4 O18 100.22(13) . .
O5 Mo5 O5 104.08(17) 7_565 .
O5 Mo5 O7 154.34(11) 7_565 .
O5 Mo5 O7 154.34(11) . 7_565
O5 Mo5 O7 88.39(11) . .
O5 Mo5 O7 88.39(11) 7_565 7_565
O5 Mo5 O13 85.01(10) . .
O5 Mo5 O13 85.01(10) 7_565 .
O7 Mo5 O7 72.24(14) 7_565 .
O7 Mo5 O13 73.66(10) . .
O7 Mo5 O13 73.66(10) 7_565 .
O10 Mo5 O5 103.78(12) . .
O10 Mo5 O5 103.78(12) . 7_565
O10 Mo5 O7 94.63(13) . .
O10 Mo5 O7 94.63(13) . 7_565
O10 Mo5 O13 165.35(16) . .
O5 Mo6 O14 80.78(9) 7_565 7_565
O9 Mo6 O5 83.35(10) . 7_565
O9 Mo6 O14 80.86(11) . 7_565
O9 Mo6 O17 154.29(11) . .
O16 Mo6 O5 166.15(12) . 7_565
O16 Mo6 O9 95.64(12) . .
O16 Mo6 O14 85.42(11) . 7_565
O16 Mo6 O17 98.46(12) . .
O17 Mo6 O5 77.85(10) . 7_565
O17 Mo6 O14 78.96(10) . 7_565
O21 Mo6 O5 91.11(13) . 7_565
O21 Mo6 O9 99.66(14) . .
O21 Mo6 O14 171.78(12) . 7_565
O21 Mo6 O16 102.65(14) . .
O21 Mo6 O17 98.09(13) . .
O6 Mo7 Mn1 39.26(11) . .
O6 Mo7 O7 74.75(13) . 7_565
O6 Mo7 O13 73.79(11) . .
O7 Mo7 Mn1 38.86(7) 7_565 .
O7 Mo7 O13 71.79(11) 7_565 .
O9 Mo7 Mn1 120.80(9) . .
O9 Mo7 O6 150.47(13) . .
O9 Mo7 O7 81.95(11) . 7_565
O9 Mo7 O13 81.94(10) . .
O13 Mo7 Mn1 80.43(8) . .
O22 Mo7 Mn1 137.38(11) . .
O22 Mo7 O6 98.12(15) . .
O22 Mo7 O7 160.09(12) . 7_565
O22 Mo7 O9 97.75(14) . .
O22 Mo7 O13 88.41(13) . .
O24 Mo7 Mn1 85.96(11) . .
O24 Mo7 O6 99.14(14) . .
O24 Mo7 O7 93.95(14) . 7_565
O24 Mo7 O9 100.33(14) . .
O24 Mo7 O13 165.22(15) . .
O24 Mo7 O22 105.62(16) . .
Mo7 Mn1 Mo7 62.66(2) . 7_565
O6 Mn1 Mo7 36.77(5) . .
O6 Mn1 Mo7 36.77(5) . 7_565
O7 Mn1 Mo7 42.88(8) 7_565 .
O7 Mn1 Mo7 42.88(8) . 7_565
O7 Mn1 Mo7 84.45(8) 7_565 7_565
O7 Mn1 Mo7 84.45(8) . .
O7 Mn1 O6 76.21(11) 7_565 .
O7 Mn1 O6 76.21(11) . .
O7 Mn1 O7 75.42(14) . 7_565
C1 Mn1 Mo7 132.60(17) 7_565 7_565
C1 Mn1 Mo7 87.17(16) . 7_565
C1 Mn1 Mo7 87.17(15) 7_565 .
C1 Mn1 Mo7 132.60(17) . .
C1 Mn1 O6 97.53(18) 7_565 .
C1 Mn1 O6 97.53(18) . .
C1 Mn1 O7 97.75(16) 7_565 7_565
C1 Mn1 O7 171.58(17) . 7_565
C1 Mn1 O7 97.75(16) . .
C1 Mn1 O7 171.57(17) 7_565 .
C1 Mn1 C1 88.6(3) 7_565 .
C2 Mn1 Mo7 137.96(14) . 7_565
C2 Mn1 Mo7 137.96(14) . .
C2 Mn1 O6 170.7(2) . .
C2 Mn1 O7 96.51(19) . 7_565
C2 Mn1 O7 96.51(19) . .
C2 Mn1 C1 89.1(2) . 7_565
C2 Mn1 C1 89.1(2) . .
Mo2 O1 Te2 101.21(11) . .
Mo2 O1 Te2 101.21(11) 7_565 .
Mo2 O1 Mo2 116.70(16) 7_565 .
Te1 O2 Mo2 118.67(10) . 7_565
Te1 O2 Mo2 118.67(10) . .
Te1 O2 Mo3 129.49(16) . .
Mo2 O2 Mo2 98.86(12) . 7_565
Mo3 O2 Mo2 91.93(10) . 7_565
Mo3 O2 Mo2 91.93(10) . .
Te1 O3 Mo1 139.61(13) . 7_565
Te1 O3 Mo4 120.54(12) . 7_565
Mo4 O3 Mo1 93.93(9) 7_565 7_565
Mo5 O5 Mo6 146.40(15) . 7_565
Mo7 O6 Mo7 114.89(17) . 7_565
Mo7 O6 Mn1 103.97(12) 7_565 .
Mo7 O6 Mn1 103.97(12) . .
Mo5 O7 Mo7 111.00(11) . 7_565
Mn1 O7 Mo5 103.90(11) . .
Mn1 O7 Mo7 98.26(11) . 7_565
Mo2 O8 Mo4 155.81(14) . .
Mo7 O9 Mo6 154.98(15) . .
Mo2 O11 Mo3 117.38(13) . .
Mo3 O12 Mo1 142.67(14) . 7_565
Te2 O13 Mo5 133.30(16) . .
Te2 O13 Mo7 109.78(11) . .
Te2 O13 Mo7 109.78(11) . 7_565
Mo5 O13 Mo7 101.74(11) . 7_565
Mo5 O13 Mo7 101.74(11) . .
Mo7 O13 Mo7 93.12(12) 7_565 .
Te2 O14 Mo2 106.72(11) . 7_565
Te2 O14 Mo6 130.77(12) . 7_565
Mo2 O14 Mo6 119.76(10) 7_565 7_565
Mo4 O17 Mo6 133.22(14) . .
Mo4 O18 Mo1 116.18(13) . .
Mo1 O19 Mo1 164.3(2) 7_565 .
O27 C1 Mn1 176.2(5) . .
O28 C2 Mn1 178.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O2 1.941(3) .
Te1 O3 1.867(2) 7_565
Te1 O3 1.867(2) .
Te2 O1 2.142(3) .
Te2 O13 1.996(3) .
Te2 O14 1.901(2) 7_565
Te2 O14 1.901(2) .
Mo1 O3 2.260(2) 7_565
Mo1 O12 2.239(3) 7_565
Mo1 O18 1.944(3) .
Mo1 O19 1.9054(6) .
Mo1 O25 1.708(3) .
Mo1 O26 1.705(3) .
Mo2 O1 2.0834(19) .
Mo2 O2 2.335(2) .
Mo2 O8 1.746(3) .
Mo2 O11 1.805(3) .
Mo2 O14 2.165(2) 7_565
Mo2 O20 1.705(3) .
Mo3 O2 2.336(3) .
Mo3 O4 1.696(4) .
Mo3 O11 2.121(3) .
Mo3 O11 2.121(3) 7_565
Mo3 O12 1.762(3) 7_565
Mo3 O12 1.762(3) .
Mo4 O3 2.225(2) 7_565
Mo4 O8 2.331(3) .
Mo4 O15 1.712(3) .
Mo4 O17 1.917(3) .
Mo4 O18 1.919(3) .
Mo4 O23 1.712(3) .
Mo5 O5 1.760(3) .
Mo5 O5 1.760(3) 7_565
Mo5 O7 2.109(3) 7_565
Mo5 O7 2.109(3) .
Mo5 O10 1.715(4) .
Mo5 O13 2.288(3) .
Mo6 O5 2.162(3) 7_565
Mo6 O9 1.921(3) .
Mo6 O14 2.416(2) 7_565
Mo6 O16 1.720(3) .
Mo6 O17 1.929(3) .
Mo6 O21 1.703(3) .
Mo7 Mn1 3.2059(8) .
Mo7 O6 1.9775(19) .
Mo7 O7 2.204(3) 7_565
Mo7 O9 1.896(3) .
Mo7 O13 2.296(2) .
Mo7 O22 1.711(3) .
Mo7 O24 1.698(3) .
Mn1 O6 2.091(4) .
Mn1 O7 2.033(3) 7_565
Mn1 O7 2.033(3) .
Mn1 C1 1.796(5) .
Mn1 C1 1.796(5) 7_565
Mn1 C2 1.792(7) .
O27 C1 1.145(6) .
O28 C2 1.131(8) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.234 -0.665 -0.175 2428.6 871.2 '9 H2O, 2.5 NH4 '
