# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_xb4100_0m_sqd
_database_code_depnum_ccdc_archive 'CCDC 1839304'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo7 O26, 2(C N3)'
_chemical_formula_sum            'C2 Mo7 N6 O26'
_chemical_formula_weight         1195.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   13.6678(14)
_cell_length_b                   10.8474(11)
_cell_length_c                   27.483(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.150(2)
_cell_angle_gamma                90
_cell_volume                     4068.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6875
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      25.65

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.162
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'ω-π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21743
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8210
_reflns_number_gt                6093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+1.5509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8210
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.11250(4) 0.64474(5) 0.18263(2) 0.03444(16) Uani 1 1 d . . . . .
Mo2 Mo 0.19418(4) 0.46715(6) 0.09770(2) 0.03506(16) Uani 1 1 d . . . . .
Mo3 Mo -0.01739(4) 0.53296(6) 0.26688(2) 0.03744(17) Uani 1 1 d . . . . .
Mo4 Mo 0.07313(4) 0.33271(5) 0.19042(2) 0.02860(15) Uani 1 1 d . . . . .
Mo5 Mo 0.14452(4) 0.17896(6) 0.09354(2) 0.03676(17) Uani 1 1 d . . . . .
Mo6 Mo -0.15873(4) 0.45246(6) 0.17550(2) 0.03619(16) Uani 1 1 d . . . . .
Mo7 Mo -0.07734(4) 0.28034(6) 0.08841(2) 0.03590(16) Uani 1 1 d . . . . .
C1 C 0.9760(6) 0.0855(9) 0.3096(3) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.8458(6) 0.9856(7) 0.1975(3) 0.0473(19) Uani 1 1 d . . . . .
N1 N 1.0702(5) 0.1146(8) 0.3040(3) 0.073(3) Uani 1 1 d . . . . .
N2 N 0.9555(5) -0.0314(7) 0.3228(3) 0.069(2) Uani 1 1 d . . . . .
N3 N 0.9085(5) 0.1676(7) 0.3020(4) 0.076(3) Uani 1 1 d . . . . .
N4 N 0.8143(5) 0.8785(6) 0.2132(3) 0.0529(18) Uani 1 1 d . . . . .
N5 N 0.7885(5) 1.0849(6) 0.1984(3) 0.0575(19) Uani 1 1 d . . . . .
N6 N 0.9353(5) 0.9935(6) 0.1781(3) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.2274(3) 0.7085(5) 0.1875(2) 0.0467(13) Uani 1 1 d . . . . .
O2 O 0.3035(4) 0.5372(5) 0.1095(2) 0.0492(14) Uani 1 1 d . . . . .
O3 O 0.0348(4) 0.7698(5) 0.1787(2) 0.0523(15) Uani 1 1 d . . . . .
O4 O 0.1104(3) 0.6061(4) 0.25162(18) 0.0372(11) Uani 1 1 d . . . . .
O5 O 0.1056(3) 0.5994(4) 0.11467(18) 0.0380(12) Uani 1 1 d . . . . .
O6 O 0.1695(3) 0.4496(4) 0.17868(16) 0.0300(10) Uani 1 1 d . . . . .
O7 O 0.1724(4) 0.4750(5) 0.0367(2) 0.0522(14) Uani 1 1 d . . . . .
O8 O 0.2481(3) 0.3027(5) 0.10607(18) 0.0400(12) Uani 1 1 d . . . . .
O9 O -0.0784(4) 0.6677(5) 0.2720(2) 0.0495(14) Uani 1 1 d . . . . .
O10 O 0.0493(4) 0.5175(5) 0.3311(2) 0.0575(15) Uani 1 1 d . . . . .
O11 O -0.0420(5) 0.4536(6) 0.3276(2) 0.0696(18) Uani 1 1 d . . . . .
O12 O -0.0095(3) 0.5167(4) 0.19334(17) 0.0292(10) Uani 1 1 d . . . . .
O13 O 0.0668(3) 0.3461(4) 0.25331(18) 0.0360(11) Uani 1 1 d . . . . .
O14 O 0.0715(3) 0.3425(4) 0.10786(17) 0.0330(11) Uani 1 1 d . . . . .
O15 O 0.1344(4) 0.1950(4) 0.18188(18) 0.0396(12) Uani 1 1 d . . . . .
O16 O 0.1488(4) 0.1796(5) 0.0324(2) 0.0525(14) Uani 1 1 d . . . . .
O17 O 0.2479(6) 0.0689(6) 0.1149(3) 0.078(2) Uani 1 1 d . . . . .
O18 O 0.1607(6) 0.0100(6) 0.1121(3) 0.075(2) Uani 1 1 d . . . . .
O19 O -0.2080(4) 0.5994(5) 0.1730(2) 0.0524(14) Uani 1 1 d . . . . .
O20 O -0.1325(3) 0.4330(5) 0.24448(19) 0.0423(12) Uani 1 1 d . . . . .
O21 O -0.1219(3) 0.4401(4) 0.10888(17) 0.0347(11) Uani 1 1 d . . . . .
O22 O -0.0557(3) 0.2883(4) 0.17101(17) 0.0331(10) Uani 1 1 d . . . . .
O23 O -0.0677(4) 0.3125(5) 0.0282(2) 0.0534(14) Uani 1 1 d . . . . .
O24 O 0.0051(4) 0.1349(4) 0.09637(18) 0.0392(12) Uani 1 1 d . . . . .
O25 O -0.2586(4) 0.3552(5) 0.1728(2) 0.0473(13) Uani 1 1 d . . . . .
O26 O -0.1859(4) 0.1992(5) 0.0916(2) 0.0572(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.714(5) . ?
Mo1 O3 1.723(5) . ?
Mo1 O5 1.928(5) . ?
Mo1 O4 1.944(5) . ?
Mo1 O12 2.202(4) . ?
Mo1 O6 2.260(4) . ?
Mo2 O7 1.688(5) . ?
Mo2 O2 1.692(5) . ?
Mo2 O8 1.939(5) . ?
Mo2 O5 1.950(5) . ?
Mo2 O14 2.184(4) . ?
Mo2 O6 2.277(5) . ?
Mo2 Mo5 3.1997(9) . ?
Mo3 O9 1.692(5) . ?
Mo3 O11 1.924(6) . ?
Mo3 O10 1.948(6) . ?
Mo3 O20 1.982(5) . ?
Mo3 O4 1.984(5) . ?
Mo3 O12 2.038(5) . ?
Mo3 O13 2.371(5) . ?
Mo3 Mo6 3.2045(9) . ?
Mo4 O15 1.735(5) . ?
Mo4 O13 1.741(5) . ?
Mo4 O6 1.869(4) . ?
Mo4 O22 1.875(4) . ?
Mo4 O14 2.270(5) . ?
Mo4 O12 2.297(4) . ?
Mo5 O16 1.683(6) . ?
Mo5 O18 1.912(6) . ?
Mo5 O17 1.917(7) . ?
Mo5 O8 1.968(5) . ?
Mo5 O24 1.970(5) . ?
Mo5 O14 2.084(5) . ?
Mo5 O15 2.445(5) . ?
Mo6 O25 1.723(5) . ?
Mo6 O19 1.730(5) . ?
Mo6 O20 1.922(5) . ?
Mo6 O21 1.930(5) . ?
Mo6 O12 2.186(4) . ?
Mo6 O22 2.278(4) . ?
Mo7 O23 1.703(6) . ?
Mo7 O26 1.732(5) . ?
Mo7 O21 1.931(5) . ?
Mo7 O24 1.944(5) . ?
Mo7 O14 2.181(4) . ?
Mo7 O22 2.275(5) . ?
C1 N3 1.291(11) . ?
C1 N1 1.343(10) . ?
C1 N2 1.352(11) . ?
C2 N4 1.320(10) . ?
C2 N5 1.332(10) . ?
C2 N6 1.363(10) . ?
O10 O11 1.426(8) . ?
O17 O18 1.351(10) . ?

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
O1 Mo1 O3 104.2(2) . . ?
O1 Mo1 O5 100.1(2) . . ?
O3 Mo1 O5 98.2(2) . . ?
O1 Mo1 O4 94.2(2) . . ?
O3 Mo1 O4 100.9(2) . . ?
O5 Mo1 O4 152.5(2) . . ?
O1 Mo1 O12 160.2(2) . . ?
O3 Mo1 O12 92.1(2) . . ?
O5 Mo1 O12 88.37(18) . . ?
O4 Mo1 O12 71.44(18) . . ?
O1 Mo1 O6 93.7(2) . . ?
O3 Mo1 O6 161.3(2) . . ?
O5 Mo1 O6 73.35(17) . . ?
O4 Mo1 O6 82.45(18) . . ?
O12 Mo1 O6 71.41(15) . . ?
O7 Mo2 O2 105.8(3) . . ?
O7 Mo2 O8 102.1(2) . . ?
O2 Mo2 O8 93.7(2) . . ?
O7 Mo2 O5 97.0(2) . . ?
O2 Mo2 O5 100.2(2) . . ?
O8 Mo2 O5 152.3(2) . . ?
O7 Mo2 O14 93.6(2) . . ?
O2 Mo2 O14 158.4(2) . . ?
O8 Mo2 O14 72.83(18) . . ?
O5 Mo2 O14 86.20(19) . . ?
O7 Mo2 O6 161.3(2) . . ?
O2 Mo2 O6 91.6(2) . . ?
O8 Mo2 O6 83.28(19) . . ?
O5 Mo2 O6 72.57(18) . . ?
O14 Mo2 O6 70.57(16) . . ?
O7 Mo2 Mo5 89.35(19) . . ?
O2 Mo2 Mo5 128.99(19) . . ?
O8 Mo2 Mo5 35.31(14) . . ?
O5 Mo2 Mo5 126.44(14) . . ?
O14 Mo2 Mo5 40.25(12) . . ?
O6 Mo2 Mo5 84.88(11) . . ?
O9 Mo3 O11 101.8(3) . . ?
O9 Mo3 O10 101.9(3) . . ?
O11 Mo3 O10 43.2(3) . . ?
O9 Mo3 O20 96.5(2) . . ?
O11 Mo3 O20 81.4(3) . . ?
O10 Mo3 O20 123.9(2) . . ?
O9 Mo3 O4 96.6(2) . . ?
O11 Mo3 O4 124.1(2) . . ?
O10 Mo3 O4 81.5(2) . . ?
O20 Mo3 O4 147.9(2) . . ?
O9 Mo3 O12 102.2(2) . . ?
O11 Mo3 O12 147.5(2) . . ?
O10 Mo3 O12 147.5(2) . . ?
O20 Mo3 O12 74.28(19) . . ?
O4 Mo3 O12 74.31(18) . . ?
O9 Mo3 O13 175.7(2) . . ?
O11 Mo3 O13 82.1(2) . . ?
O10 Mo3 O13 82.1(2) . . ?
O20 Mo3 O13 82.36(18) . . ?
O4 Mo3 O13 82.43(18) . . ?
O12 Mo3 O13 73.58(16) . . ?
O9 Mo3 Mo6 91.28(18) . . ?
O11 Mo3 Mo6 115.5(2) . . ?
O10 Mo3 Mo6 156.66(18) . . ?
O20 Mo3 Mo6 34.21(15) . . ?
O4 Mo3 Mo6 116.30(14) . . ?
O12 Mo3 Mo6 42.41(12) . . ?
O13 Mo3 Mo6 85.45(11) . . ?
O15 Mo4 O13 104.9(2) . . ?
O15 Mo4 O6 102.2(2) . . ?
O13 Mo4 O6 100.9(2) . . ?
O15 Mo4 O22 101.1(2) . . ?
O13 Mo4 O22 101.9(2) . . ?
O6 Mo4 O22 141.73(19) . . ?
O15 Mo4 O14 83.3(2) . . ?
O13 Mo4 O14 171.80(18) . . ?
O6 Mo4 O14 76.37(17) . . ?
O22 Mo4 O14 76.69(18) . . ?
O15 Mo4 O12 174.2(2) . . ?
O13 Mo4 O12 80.89(18) . . ?
O6 Mo4 O12 76.63(17) . . ?
O22 Mo4 O12 77.15(17) . . ?
O14 Mo4 O12 90.94(16) . . ?
O16 Mo5 O18 105.1(3) . . ?
O16 Mo5 O17 104.0(3) . . ?
O18 Mo5 O17 41.3(3) . . ?
O16 Mo5 O8 96.2(2) . . ?
O18 Mo5 O8 122.4(3) . . ?
O17 Mo5 O8 81.9(3) . . ?
O16 Mo5 O24 97.3(2) . . ?
O18 Mo5 O24 81.7(3) . . ?
O17 Mo5 O24 122.4(3) . . ?
O8 Mo5 O24 147.8(2) . . ?
O16 Mo5 O14 103.2(2) . . ?
O18 Mo5 O14 144.6(3) . . ?
O17 Mo5 O14 145.6(3) . . ?
O8 Mo5 O14 74.56(18) . . ?
O24 Mo5 O14 74.00(18) . . ?
O16 Mo5 O15 175.5(2) . . ?
O18 Mo5 O15 79.3(2) . . ?
O17 Mo5 O15 79.7(2) . . ?
O8 Mo5 O15 81.78(19) . . ?
O24 Mo5 O15 82.57(19) . . ?
O14 Mo5 O15 72.44(17) . . ?
O16 Mo5 Mo2 90.72(19) . . ?
O18 Mo5 Mo2 154.9(2) . . ?
O17 Mo5 Mo2 116.5(2) . . ?
O8 Mo5 Mo2 34.71(13) . . ?
O24 Mo5 Mo2 116.05(14) . . ?
O14 Mo5 Mo2 42.65(12) . . ?
O15 Mo5 Mo2 85.32(11) . . ?
O25 Mo6 O19 104.9(3) . . ?
O25 Mo6 O20 94.6(2) . . ?
O19 Mo6 O20 101.1(3) . . ?
O25 Mo6 O21 99.4(2) . . ?
O19 Mo6 O21 98.5(2) . . ?
O20 Mo6 O21 152.15(19) . . ?
O25 Mo6 O12 158.8(2) . . ?
O19 Mo6 O12 94.1(2) . . ?
O20 Mo6 O12 72.12(18) . . ?
O21 Mo6 O12 86.91(18) . . ?
O25 Mo6 O22 90.6(2) . . ?
O19 Mo6 O22 163.4(2) . . ?
O20 Mo6 O22 83.41(19) . . ?
O21 Mo6 O22 72.55(17) . . ?
O12 Mo6 O22 71.90(15) . . ?
O25 Mo6 Mo3 129.98(19) . . ?
O19 Mo6 Mo3 89.83(19) . . ?
O20 Mo6 Mo3 35.43(14) . . ?
O21 Mo6 Mo3 125.80(13) . . ?
O12 Mo6 Mo3 38.95(12) . . ?
O22 Mo6 Mo3 84.70(11) . . ?
O23 Mo7 O26 105.4(3) . . ?
O23 Mo7 O21 98.1(2) . . ?
O26 Mo7 O21 99.0(2) . . ?
O23 Mo7 O24 101.6(2) . . ?
O26 Mo7 O24 94.3(2) . . ?
O21 Mo7 O24 152.34(19) . . ?
O23 Mo7 O14 93.1(2) . . ?
O26 Mo7 O14 159.2(2) . . ?
O21 Mo7 O14 87.48(18) . . ?
O24 Mo7 O14 72.32(18) . . ?
O23 Mo7 O22 161.6(2) . . ?
O26 Mo7 O22 91.9(2) . . ?
O21 Mo7 O22 72.61(18) . . ?
O24 Mo7 O22 82.85(19) . . ?
O14 Mo7 O22 71.05(17) . . ?
N3 C1 N1 120.0(8) . . ?
N3 C1 N2 122.2(8) . . ?
N1 C1 N2 117.8(8) . . ?
N4 C2 N5 120.2(8) . . ?
N4 C2 N6 119.9(7) . . ?
N5 C2 N6 119.8(7) . . ?
Mo1 O4 Mo3 110.7(2) . . ?
Mo1 O5 Mo2 114.9(2) . . ?
Mo4 O6 Mo1 112.3(2) . . ?
Mo4 O6 Mo2 111.65(19) . . ?
Mo1 O6 Mo2 92.21(16) . . ?
Mo2 O8 Mo5 110.0(2) . . ?
O11 O10 Mo3 67.5(3) . . ?
O10 O11 Mo3 69.3(4) . . ?
Mo3 O12 Mo6 98.64(18) . . ?
Mo3 O12 Mo1 99.20(17) . . ?
Mo6 O12 Mo1 151.1(2) . . ?
Mo3 O12 Mo4 99.37(17) . . ?
Mo6 O12 Mo4 99.77(16) . . ?
Mo1 O12 Mo4 99.57(16) . . ?
Mo4 O13 Mo3 106.2(2) . . ?
Mo5 O14 Mo7 98.09(17) . . ?
Mo5 O14 Mo2 97.10(19) . . ?
Mo7 O14 Mo2 150.7(2) . . ?
Mo5 O14 Mo4 99.81(17) . . ?
Mo7 O14 Mo4 100.87(19) . . ?
Mo2 O14 Mo4 101.01(16) . . ?
Mo4 O15 Mo5 104.4(2) . . ?
O18 O17 Mo5 69.1(4) . . ?
O17 O18 Mo5 69.5(4) . . ?
Mo6 O20 Mo3 110.4(2) . . ?
Mo6 O21 Mo7 116.2(2) . . ?
Mo4 O22 Mo7 111.2(2) . . ?
Mo4 O22 Mo6 110.9(2) . . ?
Mo7 O22 Mo6 92.11(16) . . ?
Mo7 O24 Mo5 110.8(2) . . ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.148

# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.066 -0.013 0.000 816 286 ' '
2 -0.003 -0.295 0.500 816 286 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;The unit cell contains 8 C(NH2)3, 16 NH4 cations and 16 H2O mlecules which have been treeted as a diffuse contribution to the overall scattering without specific atom positions by squeeze/platon.
;
