# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_as_sq
_database_code_depnum_ccdc_archive 'CCDC 2119541'
loop_
_audit_author_name
_audit_author_address
'Weiming Guan'
;Jilin University
China
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_as_sq               
;
PROBLEM: Short Inter D...A Contact  O17      ..O18      .       2.19 Ang.
RESPONSE: O17 and O18 are unhydrogenated water molecules with hydrogen bonds
;
# Added during the CSD deposition process: Thursday 10 February 2022 05:25 AM
# end Validation Reply Form

_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
guanwm16@mails.jlu.edu.cn
libao@jlu.edu.cn
wulx@jlu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C276 H316 Mn6 Mo36 N24 Na16 O188, 3(H3O), 1(Cl1), 16(C2 H3 N), 26.35[CH3CN], 15.6[C3H7NO], 30.3[H2O]'
_chemical_formula_sum            
'C407.50 H621.85 Cl Mn6 Mo36 N81.95 Na16 O236.90'
_chemical_formula_weight         14646.15
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'

_cell_length_a                   30.8142(9)
_cell_length_b                   30.8142(9)
_cell_length_c                   30.8142(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29259(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.644
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             14781
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            221521
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 Venture'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9694
_reflns_number_total             11223
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 4189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         11223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.078
_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)+(0.0494P)²+113.0501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O18(0.25) H25A(0.33333) H25B(0.33333) H25C(0.33333)
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.84270(3) 0.500000 0.0340(2) Uani 1 2 d S T P . .
Mo2 Mo 0.59376(2) 0.78817(2) 0.50835(2) 0.02912(14) Uani 1 1 d . . . . .
Mo3 Mo 0.59385(2) 0.67938(2) 0.51025(2) 0.02234(12) Uani 1 1 d . . . . .
Mo4 Mo 0.500000 0.62579(2) 0.500000 0.01879(15) Uani 1 2 d S T P . .
Mn1 Mn 0.500000 0.73383(4) 0.500000 0.0190(2) Uani 1 2 d S T P . .
Na1 Na 0.42084(8) 0.57916(8) 0.42084(8) 0.0237(9) Uani 1 3 d S T P . .
Na2 Na 0.37620(11) 0.71037(12) 0.31616(11) 0.0438(8) Uani 1 1 d . . . . .
O1 O 0.47649(17) 0.77982(16) 0.46258(15) 0.0299(11) Uani 1 1 d . . . . .
O2 O 0.5163(2) 0.87625(19) 0.5411(2) 0.0489(15) Uani 1 1 d . . . . .
O3 O 0.55467(18) 0.82422(17) 0.47577(16) 0.0341(11) Uani 1 1 d . . . . .
O4 O 0.55692(17) 0.73366(17) 0.47007(14) 0.0285(10) Uani 1 1 d . . . . .
O5 O 0.63585(18) 0.78526(19) 0.47290(18) 0.0386(13) Uani 1 1 d . . . . .
O6 O 0.6107(2) 0.82195(17) 0.54884(18) 0.0405(13) Uani 1 1 d . . . . .
O7 O 0.60098(15) 0.73360(16) 0.54008(14) 0.0271(10) Uani 1 1 d . . . . .
O8 O 0.60814(17) 0.64508(15) 0.55141(16) 0.0284(10) Uani 1 1 d . . . . .
O9 O 0.63662(15) 0.67899(17) 0.47487(15) 0.0279(10) Uani 1 1 d . . . . .
O10 O 0.55487(14) 0.64437(14) 0.47717(15) 0.0212(9) Uani 1 1 d . . . . .
O11 O 0.48561(13) 0.59249(15) 0.45870(14) 0.0224(9) Uani 1 1 d . . . . .
O12 O 0.47746(15) 0.68724(15) 0.46187(14) 0.0232(9) Uani 1 1 d . . . . .
O13 O 0.44650(17) 0.72549(17) 0.33512(16) 0.0343(12) Uani 1 1 d . . . . .
O14 O 0.3803(2) 0.7683(2) 0.2686(2) 0.0501(15) Uani 1 1 d . . . . .
O15 O 0.38368(17) 0.65277(19) 0.26289(19) 0.0397(12) Uani 1 1 d . . . . .
O16 O 0.3583(2) 0.6417(2) 0.3583(2) 0.064(4) Uani 1 3 d S T P . .
O17 O 0.29945(17) 0.70055(17) 0.29945(17) 0.037(2) Uani 1 3 d S T P . .
O18 O 0.2584(3) 0.7416(3) 0.2584(3) 0.085(6) Uani 0.75 3 d S T P . .
N1 N 0.5162(2) 0.73535(19) 0.35724(18) 0.0278(12) Uani 1 1 d . . . . .
H1 H 0.542811 0.739697 0.347807 0.033 Uiso 1 1 calc R U . . .
N2 N 0.4502(2) 0.7850(2) 0.2528(2) 0.0376(15) Uani 1 1 d . . . . .
H2 H 0.468657 0.806726 0.250849 0.045 Uiso 1 1 calc R U . . .
C1 C 0.4838(3) 0.7753(2) 0.4157(2) 0.0318(15) Uani 1 1 d . . . . .
H1A H 0.499608 0.801086 0.404992 0.038 Uiso 1 1 calc R U . . .
H1B H 0.455404 0.774164 0.400722 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5557(2) 0.7358(3) 0.4234(2) 0.0308(15) Uani 1 1 d . . . . .
H2A H 0.572636 0.711210 0.411510 0.037 Uiso 1 1 calc R U . . .
H2B H 0.569904 0.762951 0.413908 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4859(2) 0.6915(2) 0.4159(2) 0.0272(14) Uani 1 1 d . . . . .
H3A H 0.457946 0.690619 0.400037 0.033 Uiso 1 1 calc R U . . .
H3B H 0.503563 0.666590 0.406126 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5099(2) 0.7342(2) 0.4044(2) 0.0274(13) Uani 1 1 d . . . . .
C5 C 0.4851(2) 0.7304(2) 0.3271(2) 0.0303(14) Uani 1 1 d . . . . .
C6 C 0.5027(3) 0.7306(3) 0.2806(2) 0.0377(17) Uani 1 1 d . . . . .
H6A H 0.514947 0.701716 0.273864 0.045 Uiso 1 1 calc R U . . .
H6B H 0.526487 0.752117 0.278538 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4679(3) 0.7417(3) 0.2468(2) 0.0388(18) Uani 1 1 d . . . . .
H7 H 0.443577 0.720482 0.250155 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4855(4) 0.7377(3) 0.2006(3) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.461745 0.741244 0.179837 0.082 Uiso 1 1 calc R U . . .
H8B H 0.498762 0.709017 0.196819 0.082 Uiso 1 1 calc R U . . .
H8C H 0.507436 0.760209 0.195647 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4083(3) 0.7953(3) 0.2609(3) 0.0439(19) Uani 1 1 d . . . . .
C10 C 0.3988(3) 0.8427(3) 0.2576(3) 0.0403(18) Uani 1 1 d . . . . .
C11 C 0.3858(3) 0.8592(3) 0.2170(3) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.3797(3) 0.8333(4) 0.1809(4) 0.058(3) Uani 1 1 d . . . . .
H12 H 0.383890 0.802903 0.183619 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3676(4) 0.8504(5) 0.1403(4) 0.080(4) Uani 1 1 d . . . . .
H13 H 0.363755 0.831930 0.115944 0.096 Uiso 1 1 calc R U . . .
C14 C 0.3612(4) 0.8958(4) 0.1365(4) 0.072(4) Uani 1 1 d . . . . .
H14 H 0.353160 0.907746 0.109250 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3664(4) 0.9222(4) 0.1709(4) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.361773 0.952440 0.167226 0.078 Uiso 1 1 calc R U . . .
C16 C 0.3786(3) 0.9066(3) 0.2128(4) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.3857(3) 0.9330(3) 0.2477(4) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.382551 0.963474 0.244305 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3975(3) 0.9163(3) 0.2888(3) 0.052(2) Uani 1 1 d . . . . .
C19 C 0.4033(4) 0.9438(3) 0.3257(4) 0.063(3) Uani 1 1 d . . . . .
H19 H 0.398941 0.974286 0.323570 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4152(5) 0.9255(5) 0.3637(4) 0.085(4) Uani 1 1 d . . . . .
H20 H 0.419481 0.943760 0.388195 0.102 Uiso 1 1 calc R U . . .
C21 C 0.4213(5) 0.8815(4) 0.3685(4) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.429173 0.870173 0.396102 0.085 Uiso 1 1 calc R U . . .
C22 C 0.4162(4) 0.8541(4) 0.3345(4) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.420960 0.823882 0.338525 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4041(3) 0.8698(3) 0.2934(3) 0.052(2) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.500000 0.500000 0.0418(14) Uani 1 12 d S T P . .
N3 N 0.6530(3) 0.6530(3) 0.3470(3) 0.078(5) Uani 1 3 d S T P . .
C24 C 0.6324(3) 0.6324(3) 0.3676(3) 0.046(4) Uani 1 3 d S T P . .
C25 C 0.6054(2) 0.6054(2) 0.3946(2) 0.034(3) Uani 1 3 d S T P . .
H25A H 0.592237 0.582443 0.376930 0.051 Uiso 0.3333 1 calc R U P A -1
H25B H 0.582443 0.623070 0.407763 0.051 Uiso 0.3333 1 calc R U P A -1
H25C H 0.623070 0.592237 0.417557 0.051 Uiso 0.3333 1 calc R U P A -1
N4 N 0.6108(3) 0.7601(3) 0.3268(3) 0.059(2) Uani 1 1 d . . . . .
C26 C 0.6404(3) 0.7572(4) 0.3500(4) 0.058(3) Uani 1 1 d . . . . .
C27 C 0.6747(4) 0.7544(5) 0.3800(4) 0.084(4) Uani 1 1 d . . . . .
H27A H 0.695590 0.777727 0.374467 0.126 Uiso 1 1 calc R U . . .
H27B H 0.689208 0.726244 0.376925 0.126 Uiso 1 1 calc R U . . .
H27C H 0.663224 0.757218 0.409524 0.126 Uiso 1 1 calc R U . . .


_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 2.368(5) . ?
Mo1 O1 2.368(5) 3_656 ?
Mo1 O2 1.711(6) . ?
Mo1 O2 1.711(6) 3_656 ?
Mo1 O3 1.929(5) 3_656 ?
Mo1 O3 1.929(5) . ?
Mo2 O1 2.357(5) 3_656 ?
Mo2 O3 1.922(5) . ?
Mo2 O4 2.345(5) . ?
Mo2 O5 1.698(6) . ?
Mo2 O6 1.707(5) . ?
Mo2 O7 1.958(5) . ?
Mo3 O4 2.372(5) . ?
Mo3 O7 1.920(5) . ?
Mo3 O8 1.709(5) . ?
Mo3 O9 1.710(5) . ?
Mo3 O10 1.909(5) . ?
Mo3 O12 2.372(5) 3_656 ?
Mo4 O10 1.919(4) . ?
Mo4 O10 1.919(4) 3_656 ?
Mo4 O11 1.694(4) . ?
Mo4 O11 1.694(4) 3_656 ?
Mo4 O12 2.334(4) . ?
Mo4 O12 2.334(4) 3_656 ?
Mn1 O1 1.966(5) 3_656 ?
Mn1 O1 1.965(5) . ?
Mn1 O4 1.982(5) . ?
Mn1 O4 1.982(5) 3_656 ?
Mn1 O12 1.981(5) . ?
Mn1 O12 1.981(5) 3_656 ?
Na1 O8 2.378(5) 8_656 ?
Na1 O8 2.378(5) 3_656 ?
Na1 O8 2.378(5) 10_656 ?
Na1 O11 2.348(5) . ?
Na1 O11 2.348(5) 12_665 ?
Na1 O11 2.348(5) 6_566 ?
Na2 Na2 3.348(5) 12_665 ?
Na2 Na2 3.347(5) 6_566 ?
Na2 O13 2.292(6) . ?
Na2 O14 2.313(7) . ?
Na2 O15 2.409(6) 12_665 ?
Na2 O15 2.429(7) . ?
Na2 O16 2.545(8) . ?
Na2 O17 2.439(6) . ?
O1 C1 1.468(8) . ?
O4 C2 1.440(8) . ?
O12 C3 1.446(7) . ?
O13 C5 1.223(9) . ?
O14 C9 1.222(10) . ?
N1 H1 0.8800 . ?
N1 C4 1.466(8) . ?
N1 C5 1.343(9) . ?
N2 H2 0.8800 . ?
N2 C7 1.451(10) . ?
N2 C9 1.355(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.539(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.529(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.550(9) . ?
C5 C6 1.533(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.533(11) . ?
C7 H7 1.0000 . ?
C7 C8 1.529(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.490(11) . ?
C10 C11 1.411(12) . ?
C10 C23 1.393(13) . ?
C11 C12 1.380(15) . ?
C11 C16 1.480(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.347(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.427(15) . ?
C16 C17 1.368(15) . ?
C17 H17 0.9500 . ?
C17 C28 1.415(14) . ?
C28 C19 1.430(15) . ?
C28 C23 1.455(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.350(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.354(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(14) . ?
N3 C24 1.10(2) . ?
C24 C25 1.44(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N4 C26 1.162(14) . ?
C26 C27 1.407(16) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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 O1 70.2(2) 3_656 . ?
O2 Mo1 O1 92.5(2) . 3_656 ?
O2 Mo1 O1 160.9(2) . . ?
O2 Mo1 O1 92.5(2) 3_656 . ?
O2 Mo1 O1 160.9(2) 3_656 3_656 ?
O2 Mo1 O2 105.6(4) . 3_656 ?
O2 Mo1 O3 102.1(3) . . ?
O2 Mo1 O3 98.5(3) 3_656 . ?
O2 Mo1 O3 102.1(3) 3_656 3_656 ?
O2 Mo1 O3 98.5(3) . 3_656 ?
O3 Mo1 O1 80.6(2) . . ?
O3 Mo1 O1 80.6(2) 3_656 3_656 ?
O3 Mo1 O1 71.3(2) . 3_656 ?
O3 Mo1 O1 71.3(2) 3_656 . ?
O3 Mo1 O3 145.7(3) . 3_656 ?
O3 Mo2 O1 71.7(2) . 3_656 ?
O3 Mo2 O4 81.2(2) . . ?
O3 Mo2 O7 146.0(2) . . ?
O4 Mo2 O1 70.64(17) . 3_656 ?
O5 Mo2 O1 160.1(2) . 3_656 ?
O5 Mo2 O3 100.0(2) . . ?
O5 Mo2 O4 90.5(2) . . ?
O5 Mo2 O6 105.6(3) . . ?
O5 Mo2 O7 100.9(2) . . ?
O6 Mo2 O1 94.0(2) . 3_656 ?
O6 Mo2 O3 102.8(2) . . ?
O6 Mo2 O4 162.3(2) . . ?
O6 Mo2 O7 97.1(2) . . ?
O7 Mo2 O1 79.68(19) . 3_656 ?
O7 Mo2 O4 72.01(18) . . ?
O4 Mo3 O12 70.88(16) . 3_656 ?
O7 Mo3 O4 72.00(18) . . ?
O7 Mo3 O12 81.01(18) . 3_656 ?
O8 Mo3 O4 161.3(2) . . ?
O8 Mo3 O7 98.8(2) . . ?
O8 Mo3 O9 105.7(2) . . ?
O8 Mo3 O10 102.1(2) . . ?
O8 Mo3 O12 91.9(2) . 3_656 ?
O9 Mo3 O4 92.4(2) . . ?
O9 Mo3 O7 102.9(2) . . ?
O9 Mo3 O10 98.1(2) . . ?
O9 Mo3 O12 161.0(2) . 3_656 ?
O10 Mo3 O4 79.52(18) . . ?
O10 Mo3 O7 145.0(2) . . ?
O10 Mo3 O12 70.63(17) . 3_656 ?
O10 Mo4 O10 145.3(3) 3_656 . ?
O10 Mo4 O12 80.55(18) . . ?
O10 Mo4 O12 71.35(17) . 3_656 ?
O10 Mo4 O12 71.35(17) 3_656 . ?
O10 Mo4 O12 80.55(18) 3_656 3_656 ?
O11 Mo4 O10 97.8(2) . . ?
O11 Mo4 O10 103.0(2) 3_656 . ?
O11 Mo4 O10 97.8(2) 3_656 3_656 ?
O11 Mo4 O10 103.0(2) . 3_656 ?
O11 Mo4 O11 105.4(3) 3_656 . ?
O11 Mo4 O12 161.36(19) . 3_656 ?
O11 Mo4 O12 161.36(19) 3_656 . ?
O11 Mo4 O12 92.03(19) 3_656 3_656 ?
O11 Mo4 O12 92.03(19) . . ?
O12 Mo4 O12 71.6(2) . 3_656 ?
O1 Mn1 O1 87.7(3) . 3_656 ?
O1 Mn1 O4 87.1(2) 3_656 . ?
O1 Mn1 O4 93.2(2) 3_656 3_656 ?
O1 Mn1 O4 93.2(2) . . ?
O1 Mn1 O4 87.1(2) . 3_656 ?
O1 Mn1 O12 178.9(2) . 3_656 ?
O1 Mn1 O12 178.9(2) 3_656 . ?
O1 Mn1 O12 92.60(18) 3_656 3_656 ?
O1 Mn1 O12 92.60(18) . . ?
O4 Mn1 O4 179.7(3) . 3_656 ?
O12 Mn1 O4 91.86(19) 3_656 3_656 ?
O12 Mn1 O4 87.92(19) . 3_656 ?
O12 Mn1 O4 87.93(19) 3_656 . ?
O12 Mn1 O4 91.86(19) . . ?
O12 Mn1 O12 87.1(3) 3_656 . ?
O8 Na1 O8 96.98(19) 8_656 10_656 ?
O8 Na1 O8 96.98(19) 3_656 8_656 ?
O8 Na1 O8 96.98(19) 3_656 10_656 ?
O11 Na1 O8 167.3(2) 12_665 8_656 ?
O11 Na1 O8 89.49(16) . 3_656 ?
O11 Na1 O8 93.04(16) . 8_656 ?
O11 Na1 O8 93.04(16) 6_566 10_656 ?
O11 Na1 O8 167.3(2) 6_566 3_656 ?
O11 Na1 O8 89.49(16) 6_566 8_656 ?
O11 Na1 O8 89.49(16) 12_665 10_656 ?
O11 Na1 O8 93.04(16) 12_665 3_656 ?
O11 Na1 O8 167.3(2) . 10_656 ?
O11 Na1 O11 79.2(2) . 12_665 ?
O11 Na1 O11 79.2(2) 12_665 6_566 ?
O11 Na1 O11 79.2(2) . 6_566 ?
Na2 Na2 Na2 60.0 6_566 12_665 ?
O13 Na2 Na2 138.30(19) . 6_566 ?
O13 Na2 Na2 131.46(18) . 12_665 ?
O13 Na2 O14 87.3(2) . . ?
O13 Na2 O15 103.4(2) . . ?
O13 Na2 O15 93.5(2) . 12_665 ?
O13 Na2 O16 104.1(3) . . ?
O13 Na2 O17 174.6(2) . . ?
O14 Na2 Na2 119.4(2) . 6_566 ?
O14 Na2 Na2 125.57(19) . 12_665 ?
O14 Na2 O15 97.5(2) . . ?
O14 Na2 O15 107.6(3) . 12_665 ?
O14 Na2 O16 167.8(3) . . ?
O14 Na2 O17 90.8(3) . . ?
O15 Na2 Na2 45.97(17) . 6_566 ?
O15 Na2 Na2 105.70(17) . 12_665 ?
O15 Na2 Na2 46.46(18) 12_665 12_665 ?
O15 Na2 Na2 106.19(17) 12_665 6_566 ?
O15 Na2 O15 150.3(3) 12_665 . ?
O15 Na2 O16 76.31(17) 12_665 . ?
O15 Na2 O16 75.98(17) . . ?
O15 Na2 O17 81.88(16) . . ?
O15 Na2 O17 82.28(18) 12_665 . ?
O16 Na2 Na2 48.87(15) . 12_665 ?
O16 Na2 Na2 48.87(15) . 6_566 ?
O17 Na2 Na2 46.67(14) . 6_566 ?
O17 Na2 Na2 46.67(14) . 12_665 ?
O17 Na2 O16 78.2(3) . . ?
Mo2 O1 Mo1 90.38(17) 3_656 . ?
Mn1 O1 Mo1 101.0(2) . . ?
Mn1 O1 Mo2 101.2(2) . 3_656 ?
C1 O1 Mo1 120.7(4) . . ?
C1 O1 Mo2 121.7(4) . 3_656 ?
C1 O1 Mn1 116.8(4) . . ?
Mo2 O3 Mo1 121.1(3) . . ?
Mo2 O4 Mo3 90.59(16) . . ?
Mn1 O4 Mo2 101.1(2) . . ?
Mn1 O4 Mo3 100.57(19) . . ?
C2 O4 Mo2 118.9(4) . . ?
C2 O4 Mo3 124.5(4) . . ?
C2 O4 Mn1 116.2(4) . . ?
Mo3 O7 Mo2 119.7(2) . . ?
Mo3 O8 Na1 134.3(3) . 3_656 ?
Mo3 O10 Mo4 121.8(2) . . ?
Mo4 O11 Na1 134.6(2) . . ?
Mo4 O12 Mo3 90.61(15) . 3_656 ?
Mn1 O12 Mo3 100.61(18) . 3_656 ?
Mn1 O12 Mo4 100.66(18) . . ?
C3 O12 Mo3 122.0(4) . 3_656 ?
C3 O12 Mo4 120.9(4) . . ?
C3 O12 Mn1 116.8(4) . . ?
C5 O13 Na2 153.2(5) . . ?
C9 O14 Na2 133.4(6) . . ?
Na2 O15 Na2 87.6(2) 6_566 . ?
Na2 O16 Na2 82.3(3) 6_566 12_665 ?
Na2 O16 Na2 82.3(3) . 6_566 ?
Na2 O16 Na2 82.3(3) . 12_665 ?
Na2 O17 Na2 86.7(3) 6_566 . ?
Na2 O17 Na2 86.7(3) 6_566 12_665 ?
Na2 O17 Na2 86.7(3) 12_665 . ?
C4 N1 H1 117.0 . . ?
C5 N1 H1 117.0 . . ?
C5 N1 C4 125.9(6) . . ?
C7 N2 H2 116.7 . . ?
C9 N2 H2 116.7 . . ?
C9 N2 C7 126.7(7) . . ?
O1 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
O1 C1 C4 112.5(5) . . ?
H1A C1 H1B 107.8 . . ?
C4 C1 H1A 109.1 . . ?
C4 C1 H1B 109.1 . . ?
O4 C2 H2A 108.8 . . ?
O4 C2 H2B 108.8 . . ?
O4 C2 C4 114.0(6) . . ?
H2A C2 H2B 107.7 . . ?
C4 C2 H2A 108.8 . . ?
C4 C2 H2B 108.8 . . ?
O12 C3 H3A 109.0 . . ?
O12 C3 H3B 109.0 . . ?
O12 C3 C4 112.8(5) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N1 C4 C1 106.0(5) . . ?
N1 C4 C2 104.9(5) . . ?
N1 C4 C3 108.1(5) . . ?
C1 C4 C3 113.3(5) . . ?
C2 C4 C1 111.7(6) . . ?
C2 C4 C3 112.3(6) . . ?
O13 C5 N1 124.7(7) . . ?
O13 C5 C6 122.2(7) . . ?
N1 C5 C6 113.1(6) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 112.9(7) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
N2 C7 C6 112.5(7) . . ?
N2 C7 H7 108.0 . . ?
N2 C7 C8 109.0(7) . . ?
C6 C7 H7 108.0 . . ?
C8 C7 C6 111.4(7) . . ?
C8 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O14 C9 N2 123.3(8) . . ?
O14 C9 C10 122.8(8) . . ?
N2 C9 C10 113.8(7) . . ?
C11 C10 C9 118.0(8) . . ?
C23 C10 C9 120.7(8) . . ?
C23 C10 C11 121.3(8) . . ?
C10 C11 C16 118.4(9) . . ?
C12 C11 C10 122.9(9) . . ?
C12 C11 C16 118.6(9) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.3(11) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7(13) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(10) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(10) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 116.8(10) . . ?
C17 C16 C11 119.6(9) . . ?
C17 C16 C15 123.5(10) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C28 121.9(9) . . ?
C28 C17 H17 119.0 . . ?
C17 C28 C19 121.9(9) . . ?
C17 C28 C23 118.8(9) . . ?
C19 C28 C23 119.4(9) . . ?
C28 C19 H19 120.8 . . ?
C20 C19 C28 118.3(11) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(13) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(12) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(10) . . ?
C23 C22 H22 119.6 . . ?
C10 C23 C28 119.9(9) . . ?
C10 C23 C22 122.6(9) . . ?
C22 C23 C28 117.6(10) . . ?
N3 C24 C25 180(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 176.8(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
Mo1 O1 C1 C4 122.6(5) . . . . ?
Mo2 O1 C1 C4 -125.4(5) 3_656 . . . ?
Mo2 O4 C2 C4 -125.6(5) . . . . ?
Mo3 O4 C2 C4 121.3(6) . . . . ?
Mo3 O12 C3 C4 121.3(5) 3_656 . . . ?
Mo4 O12 C3 C4 -125.8(5) . . . . ?
Mn1 O1 C1 C4 -0.8(8) . . . . ?
Mn1 O4 C2 C4 -4.5(8) . . . . ?
Mn1 O12 C3 C4 -2.7(7) . . . . ?
Na2 O13 C5 N1 -171.1(7) . . . . ?
Na2 O13 C5 C6 8.0(16) . . . . ?
Na2 O14 C9 N2 50.1(13) . . . . ?
Na2 O14 C9 C10 -132.9(8) . . . . ?
O1 C1 C4 N1 -177.4(6) . . . . ?
O1 C1 C4 C2 -63.7(8) . . . . ?
O1 C1 C4 C3 64.2(8) . . . . ?
O4 Mo3 O8 Na1 76.9(7) . . . 3_656 ?
O4 C2 C4 N1 -178.3(6) . . . . ?
O4 C2 C4 C1 67.4(8) . . . . ?
O4 C2 C4 C3 -61.1(8) . . . . ?
O7 Mo3 O8 Na1 135.8(3) . . . 3_656 ?
O9 Mo3 O8 Na1 -118.0(4) . . . 3_656 ?
O10 Mo3 O8 Na1 -16.0(4) . . . 3_656 ?
O10 Mo4 O11 Na1 14.2(4) 3_656 . . . ?
O10 Mo4 O11 Na1 -137.9(3) . . . . ?
O11 Mo4 O11 Na1 116.2(4) 3_656 . . . ?
O12 Mo3 O8 Na1 54.6(4) 3_656 . . 3_656 ?
O12 Mo4 O11 Na1 -57.1(3) . . . . ?
O12 Mo4 O11 Na1 -84.9(7) 3_656 . . . ?
O12 C3 C4 N1 -179.4(5) . . . . ?
O12 C3 C4 C1 -62.2(7) . . . . ?
O12 C3 C4 C2 65.4(7) . . . . ?
O13 C5 C6 C7 22.0(10) . . . . ?
O14 C9 C10 C11 -87.2(11) . . . . ?
O14 C9 C10 C23 94.8(12) . . . . ?
N1 C5 C6 C7 -158.8(7) . . . . ?
N2 C9 C10 C11 90.1(10) . . . . ?
N2 C9 C10 C23 -87.9(10) . . . . ?
C4 N1 C5 O13 2.5(12) . . . . ?
C4 N1 C5 C6 -176.7(6) . . . . ?
C5 N1 C4 C1 -68.7(8) . . . . ?
C5 N1 C4 C2 173.1(7) . . . . ?
C5 N1 C4 C3 53.1(9) . . . . ?
C5 C6 C7 N2 62.5(9) . . . . ?
C5 C6 C7 C8 -174.8(7) . . . . ?
C7 N2 C9 O14 7.5(14) . . . . ?
C7 N2 C9 C10 -169.8(8) . . . . ?
C9 N2 C7 C6 -119.6(9) . . . . ?
C9 N2 C7 C8 116.4(9) . . . . ?
C9 C10 C11 C12 2.8(13) . . . . ?
C9 C10 C11 C16 -176.8(8) . . . . ?
C9 C10 C23 C28 176.0(8) . . . . ?
C9 C10 C23 C22 -3.3(15) . . . . ?
C10 C11 C12 C13 -178.7(10) . . . . ?
C10 C11 C16 C15 178.7(9) . . . . ?
C10 C11 C16 C17 1.5(13) . . . . ?
C11 C10 C23 C28 -1.9(14) . . . . ?
C11 C10 C23 C22 178.7(9) . . . . ?
C11 C12 C13 C14 -0.3(18) . . . . ?
C11 C16 C17 C28 -3.5(15) . . . . ?
C12 C11 C16 C15 -1.0(13) . . . . ?
C12 C11 C16 C17 -178.1(9) . . . . ?
C12 C13 C14 C15 -0.3(19) . . . . ?
C13 C14 C15 C16 0.2(19) . . . . ?
C14 C15 C16 C11 0.4(16) . . . . ?
C14 C15 C16 C17 177.4(11) . . . . ?
C15 C16 C17 C28 179.6(10) . . . . ?
C16 C11 C12 C13 0.9(15) . . . . ?
C16 C17 C28 C19 -177.7(10) . . . . ?
C16 C17 C28 C23 2.7(15) . . . . ?
C17 C28 C19 C20 -179.1(11) . . . . ?
C17 C28 C23 C10 0.0(14) . . . . ?
C17 C28 C23 C22 179.4(10) . . . . ?
C28 C19 C20 C21 -1(2) . . . . ?
C19 C28 C23 C10 -179.5(9) . . . . ?
C19 C28 C23 C22 -0.2(15) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C10 179.6(11) . . . . ?
C21 C22 C23 C28 0.3(17) . . . . ?
C23 C10 C11 C12 -179.2(9) . . . . ?
C23 C10 C11 C16 1.2(13) . . . . ?
C23 C28 C19 C20 0.5(17) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 3013 electrons were 
found in a volume of 10924Å³ in 1 void per unit cell. 
This is consistent with the presence of 
52.7 [CH3CN], 31.2[C3H7NO], 60.6 [H2O] per Unit Cell 
which account for 3014 electrons 
per unit cell.
;
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 0.483 -0.077 -0.006 10924 3013 '52.7 CH3CN,31.2 C3H7NO,60.6 H2O'
2 0.794 0.206 0.206 10 3 ' '
3 0.206 0.206 0.794 10 3 ' '
4 0.294 0.294 0.294 10 3 ' '
5 0.706 0.294 0.706 10 3 ' '
6 0.706 0.706 0.294 10 3 ' '
7 0.294 0.706 0.706 10 3 ' '
8 0.206 0.794 0.206 10 3 ' '
9 0.794 0.794 0.794 10 3 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_aa
_database_code_depnum_ccdc_archive 'CCDC 2119543'
loop_
_audit_author_name
_audit_author_address
'Weiming Guan'
;Jilin University
China
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
guanwm16@mails.jlu.edu.cn
libao@jlu.edu.cn
wulx@jlu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Na3, 4(H2 O), 4(C3 H7 N O), 2(C H3 C N), Mn Mo6 O24 (C22 H21 N2 O2)2'
_chemical_formula_sum            'C60 H84 Mn Mo6 N10 Na3 O36'
_chemical_formula_weight         2220.92
_chemical_melting_point          ?
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3899(9)
_cell_length_b                   13.0933(13)
_cell_length_c                   16.5155(16)
_cell_angle_alpha                90.088(4)
_cell_angle_beta                 95.059(4)
_cell_angle_gamma                99.731(4)
_cell_volume                     1993.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.477
_cell_measurement_theta_min      2.628
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47040
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.628
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 Venture'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6794
_reflns_number_total             8969
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8969
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.031
_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)+(0.0236P)²+5.2567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O15 \\sim N4 \\sim C25 \\sim C26 \\sim C27: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
O16 \\sim N5 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
O16A \\sim N5A \\sim C28A \\sim C29A \\sim C30A: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
3. Others
 Sof(O16A)=Sof(N5A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(O16)=Sof(N5)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Fixed Sof: Na2(0.5)
4.a Free rotating group:
 O18(H18A,H18B)
4.b Rotating group:
 O17(H17A,H17B)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
4.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C25(H25), C28(H28), C28A(H28A)
4.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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 1.16865(3) 0.29873(2) 0.00247(2) 0.01078(8) Uani 1 1 d . . . . .
Mo2 Mo 1.22615(3) 0.46144(2) 0.16374(2) 0.01086(8) Uani 1 1 d . . . . .
Mo3 Mo 1.04698(3) 0.66098(2) 0.16352(2) 0.01184(8) Uani 1 1 d . . . . .
Mn1 Mn 1.000000 0.500000 0.000000 0.00846(15) Uani 1 2 d S . P . .
Na1 Na 0.88595(18) 0.10110(13) 0.24429(11) 0.0241(4) Uani 1 1 d . . . . .
O1 O 1.1422(3) 0.33662(19) -0.10894(15) 0.0130(5) Uani 1 1 d . . . . .
O2 O 1.3508(3) 0.3001(2) 0.01080(16) 0.0176(6) Uani 1 1 d . . . . .
O3 O 1.0875(3) 0.1723(2) -0.00049(16) 0.0172(6) Uani 1 1 d . . . . .
O4 O 1.1416(3) 0.32841(19) 0.11436(15) 0.0122(5) Uani 1 1 d . . . . .
O5 O 0.9442(3) 0.35360(18) -0.01663(15) 0.0105(5) Uani 1 1 d . . . . .
O6 O 0.8009(3) 0.52319(19) -0.01719(15) 0.0110(5) Uani 1 1 d . . . . .
O7 O 0.9907(3) 0.48927(18) 0.12701(15) 0.0109(5) Uani 1 1 d . . . . .
O8 O 1.2002(3) 0.4341(2) 0.26250(16) 0.0170(6) Uani 1 1 d . . . . .
O9 O 1.4060(3) 0.4612(2) 0.15498(16) 0.0170(6) Uani 1 1 d . . . . .
O10 O 1.2252(3) 0.60725(19) 0.15830(15) 0.0135(5) Uani 1 1 d . . . . .
O11 O 1.1220(3) 0.7895(2) 0.16153(17) 0.0191(6) Uani 1 1 d . . . . .
O12 O 1.0050(3) 0.6390(2) 0.26053(16) 0.0184(6) Uani 1 1 d . . . . .
O13 O 0.7319(3) 0.1883(2) 0.17325(17) 0.0198(6) Uani 1 1 d . . . . .
O14 O 0.3208(3) 0.2066(2) 0.35211(18) 0.0253(7) Uani 1 1 d . . . . .
O15 O 0.8377(5) -0.0282(3) 0.1433(3) 0.0624(9) Uani 1 1 d . U . . .
O17 O 1.1214(3) 0.1576(2) 0.21634(17) 0.0199(6) Uani 1 1 d . . . . .
H17A H 1.125774 0.213702 0.187738 0.030 Uiso 1 1 d R U . . .
H17B H 1.174544 0.177029 0.261357 0.030 Uiso 1 1 d R U . . .
O18 O 0.8197(4) 0.0047(2) -0.10705(19) 0.0259(7) Uani 1 1 d G . . . .
H18A H 0.835157 0.066520 -0.127086 0.039 Uiso 1 1 d G U . B .
H18B H 0.842439 -0.035220 -0.144156 0.039 Uiso 1 1 d G U . B .
N1 N 0.6293(3) 0.3150(2) 0.10984(19) 0.0125(6) Uani 1 1 d . . . . .
H1 H 0.547481 0.339148 0.100719 0.015 Uiso 1 1 calc R U . . .
N2 N 0.5378(4) 0.1728(3) 0.31918(19) 0.0168(7) Uani 1 1 d . . . . .
H2 H 0.631318 0.180477 0.334122 0.020 Uiso 1 1 calc R U . . .
N3 N 0.8781(5) 0.2461(3) 0.3428(3) 0.0355(10) Uani 1 1 d . . . . .
N4 N 0.6297(6) -0.1487(4) 0.1369(4) 0.0581(8) Uani 1 1 d . U . . .
C1 C 0.8213(4) 0.3021(3) 0.0225(2) 0.0124(7) Uani 1 1 d . . . . .
H1A H 0.851049 0.245176 0.055824 0.015 Uiso 1 1 calc R U . . .
H1B H 0.744672 0.270926 -0.019593 0.015 Uiso 1 1 calc R U . . .
C2 C 0.8632(4) 0.4219(3) 0.1503(2) 0.0131(7) Uani 1 1 d . . . . .
H2A H 0.810863 0.461527 0.185300 0.016 Uiso 1 1 calc R U . . .
H2B H 0.893829 0.364660 0.182869 0.016 Uiso 1 1 calc R U . . .
C3 C 0.6958(4) 0.4587(3) 0.0266(2) 0.0124(7) Uani 1 1 d . . . . .
H3A H 0.616402 0.424153 -0.012702 0.015 Uiso 1 1 calc R U . . .
H3B H 0.653431 0.502975 0.063207 0.015 Uiso 1 1 calc R U . . .
C4 C 0.7582(4) 0.3753(3) 0.0773(2) 0.0110(7) Uani 1 1 d . . . . .
C5 C 0.6239(4) 0.2270(3) 0.1520(2) 0.0129(7) Uani 1 1 d . . . . .
C6 C 0.4738(4) 0.1767(3) 0.1716(2) 0.0157(8) Uani 1 1 d . . . . .
H6A H 0.425367 0.133117 0.124761 0.019 Uiso 1 1 calc R U . . .
H6B H 0.415277 0.231180 0.180726 0.019 Uiso 1 1 calc R U . . .
C7 C 0.4802(4) 0.1101(3) 0.2469(2) 0.0157(8) Uani 1 1 d . . . . .
H7A H 0.381571 0.072976 0.254768 0.019 Uiso 1 1 calc R U . . .
H7B H 0.542500 0.057626 0.238827 0.019 Uiso 1 1 calc R U . . .
C8 C 0.4540(4) 0.2190(3) 0.3637(2) 0.0170(8) Uani 1 1 d . . . . .
C9 C 0.5337(4) 0.2879(3) 0.4330(2) 0.0176(8) Uani 1 1 d . . . . .
C10 C 0.5502(4) 0.2468(3) 0.5101(2) 0.0195(8) Uani 1 1 d . . . . .
C11 C 0.5001(5) 0.1406(3) 0.5272(3) 0.0248(9) Uani 1 1 d . . . . .
H11 H 0.453951 0.094980 0.484339 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5173(6) 0.1036(4) 0.6040(3) 0.0307(10) Uani 1 1 d . . . . .
H12 H 0.482564 0.032780 0.614079 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5868(6) 0.1702(4) 0.6688(3) 0.0313(11) Uani 1 1 d . . . . .
H13 H 0.600172 0.143276 0.721798 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6340(5) 0.2716(4) 0.6558(3) 0.0266(10) Uani 1 1 d . . . . .
H14 H 0.677746 0.315473 0.700208 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6195(4) 0.3141(3) 0.5766(2) 0.0206(8) Uani 1 1 d . . . . .
C16 C 0.6663(5) 0.4186(3) 0.5621(3) 0.0230(9) Uani 1 1 d . . . . .
H16 H 0.709064 0.463161 0.606323 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6521(5) 0.4598(3) 0.4845(3) 0.0221(9) Uani 1 1 d . . . . .
C18 C 0.6996(5) 0.5668(3) 0.4694(3) 0.0271(10) Uani 1 1 d . . . . .
H18 H 0.740231 0.612183 0.513450 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6877(5) 0.6050(3) 0.3930(3) 0.0293(10) Uani 1 1 d . . . . .
H19 H 0.723445 0.675948 0.383929 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6215(5) 0.5385(4) 0.3262(3) 0.0279(10) Uani 1 1 d . . . . .
H20 H 0.613396 0.565688 0.273036 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5703(5) 0.4370(3) 0.3383(3) 0.0217(9) Uani 1 1 d . . . . .
H21 H 0.524692 0.394389 0.293614 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5838(4) 0.3930(3) 0.4170(2) 0.0174(8) Uani 1 1 d . . . . .
C23 C 0.9167(5) 0.3311(4) 0.3621(3) 0.0264(10) Uani 1 1 d . . . . .
C24 C 0.9635(5) 0.4393(4) 0.3858(3) 0.0287(10) Uani 1 1 d . . . . .
H24A H 1.001942 0.443980 0.443071 0.043 Uiso 1 1 calc R U . . .
H24B H 0.880752 0.476053 0.378387 0.043 Uiso 1 1 calc R U . . .
H24C H 1.039320 0.470730 0.352004 0.043 Uiso 1 1 calc R U . . .
C25 C 0.7614(7) -0.1161(5) 0.1673(5) 0.0599(8) Uani 1 1 d . U . . .
H25 H 0.804505 -0.155797 0.207576 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5525(8) -0.2501(5) 0.1582(4) 0.0585(11) Uani 1 1 d . U . . .
H26A H 0.601111 -0.274134 0.207720 0.088 Uiso 1 1 calc R U . . .
H26B H 0.552175 -0.299675 0.113573 0.088 Uiso 1 1 calc R U . . .
H26C H 0.452361 -0.244693 0.167433 0.088 Uiso 1 1 calc R U . . .
C27 C 0.5561(8) -0.0927(5) 0.0746(4) 0.0609(11) Uani 1 1 d . U . . .
H27A H 0.533649 -0.135240 0.024742 0.091 Uiso 1 1 calc R U . . .
H27B H 0.619285 -0.027634 0.063296 0.091 Uiso 1 1 calc R U . . .
H27C H 0.465953 -0.077432 0.093684 0.091 Uiso 1 1 calc R U . . .
O16 O 0.8268(8) -0.0070(5) 0.3492(5) 0.0509(15) Uani 0.682(9) 1 d . U P A 1
N5 N 0.9810(11) -0.1121(7) 0.4021(7) 0.0533(16) Uani 0.682(9) 1 d . U P A 1
C28 C 0.8624(10) -0.0678(7) 0.3991(6) 0.0513(15) Uani 0.682(9) 1 d . U P A 1
H28 H 0.799307 -0.085902 0.440621 0.062 Uiso 0.682(9) 1 calc R U P A 1
C29 C 1.0824(11) -0.0895(8) 0.3392(6) 0.056(2) Uani 0.682(9) 1 d . U P A 1
H29A H 1.034821 -0.058733 0.292395 0.084 Uiso 0.682(9) 1 calc R U P A 1
H29B H 1.112128 -0.153806 0.322053 0.084 Uiso 0.682(9) 1 calc R U P A 1
H29C H 1.168096 -0.040699 0.361183 0.084 Uiso 0.682(9) 1 calc R U P A 1
C30 C 1.0174(12) -0.1832(9) 0.4635(8) 0.063(2) Uani 0.682(9) 1 d . U P A 1
H30A H 0.944877 -0.191111 0.503191 0.095 Uiso 0.682(9) 1 calc R U P A 1
H30B H 1.113276 -0.156356 0.491008 0.095 Uiso 0.682(9) 1 calc R U P A 1
H30C H 1.019079 -0.250675 0.438140 0.095 Uiso 0.682(9) 1 calc R U P A 1
O16A O 0.8892(19) -0.0254(12) 0.3355(9) 0.050(3) Uani 0.318(9) 1 d . U P A 2
N5A N 0.964(2) -0.1404(15) 0.4229(11) 0.046(3) Uani 0.318(9) 1 d . U P A 2
C28A C 0.962(2) -0.0967(16) 0.3574(13) 0.048(3) Uani 0.318(9) 1 d . U P A 2
H28A H 1.020714 -0.117935 0.318675 0.058 Uiso 0.318(9) 1 calc R U P A 2
C29A C 0.892(2) -0.1195(15) 0.4931(11) 0.046(3) Uani 0.318(9) 1 d . U P A 2
H29D H 0.961875 -0.110913 0.541287 0.069 Uiso 0.318(9) 1 calc R U P A 2
H29E H 0.813945 -0.177621 0.500947 0.069 Uiso 0.318(9) 1 calc R U P A 2
H29F H 0.850904 -0.055956 0.484688 0.069 Uiso 0.318(9) 1 calc R U P A 2
C30A C 1.055(2) -0.2239(16) 0.4351(11) 0.044(3) Uani 0.318(9) 1 d . U P A 2
H30D H 1.094303 -0.237639 0.383783 0.065 Uiso 0.318(9) 1 calc R U P A 2
H30E H 0.995386 -0.287321 0.452582 0.065 Uiso 0.318(9) 1 calc R U P A 2
H30F H 1.135433 -0.201342 0.476699 0.065 Uiso 0.318(9) 1 calc R U P A 2
Na2 Na 0.9739(5) 0.0012(4) 0.0161(3) 0.0275(11) Uani 0.5 1 d . . P B -1


_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 1.912(3) . ?
Mo1 O2 1.701(3) . ?
Mo1 O3 1.700(3) . ?
Mo1 O4 1.935(3) . ?
Mo1 O5 2.335(3) . ?
Mo1 O6 2.310(2) 2_765 ?
Mo2 O4 1.935(2) . ?
Mo2 O6 2.424(2) 2_765 ?
Mo2 O7 2.329(2) . ?
Mo2 O8 1.700(3) . ?
Mo2 O9 1.708(3) . ?
Mo2 O10 1.913(3) . ?
Mo3 O1 1.925(3) 2_765 ?
Mo3 O5 2.443(2) 2_765 ?
Mo3 O7 2.288(2) . ?
Mo3 O10 1.930(3) . ?
Mo3 O11 1.712(3) . ?
Mo3 O12 1.697(3) . ?
Mn1 O5 1.913(2) . ?
Mn1 O5 1.913(2) 2_765 ?
Mn1 O6 1.941(3) . ?
Mn1 O6 1.941(3) 2_765 ?
Mn1 O7 2.111(3) 2_765 ?
Mn1 O7 2.111(3) . ?
Na1 O13 2.244(3) . ?
Na1 O15 2.336(4) . ?
Na1 O17 2.297(3) . ?
Na1 N3 2.513(5) . ?
Na1 O16 2.286(7) . ?
Na1 O16A 2.242(15) . ?
O3 Na2 2.340(6) . ?
O5 C1 1.440(4) . ?
O6 C3 1.434(4) . ?
O7 C2 1.445(4) . ?
O13 C5 1.234(5) . ?
O14 C8 1.232(5) . ?
O15 C25 1.329(8) . ?
O15 Na2 2.550(6) . ?
O17 H17A 0.8715 . ?
O17 H17B 0.8705 . ?
O18 H18A 0.8691 . ?
O18 H18B 0.8685 . ?
O18 Na2 2.396(6) . ?
N1 H1 0.8800 . ?
N1 C4 1.473(5) . ?
N1 C5 1.343(5) . ?
N2 H2 0.8800 . ?
N2 C7 1.458(5) . ?
N2 C8 1.336(5) . ?
N3 C23 1.147(6) . ?
N4 C25 1.294(8) . ?
N4 C26 1.461(8) . ?
N4 C27 1.458(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.540(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.543(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(5) . ?
C5 C6 1.514(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.517(5) . ?
C9 C10 1.389(6) . ?
C9 C22 1.411(6) . ?
C10 C11 1.427(6) . ?
C10 C15 1.443(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.420(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.350(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.427(6) . ?
C15 C16 1.393(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(6) . ?
C17 C18 1.425(6) . ?
C17 C22 1.448(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.434(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.356(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.427(6) . ?
C23 C24 1.452(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O16 C28 1.212(10) . ?
N5 C28 1.337(13) . ?
N5 C29 1.468(14) . ?
N5 C30 1.435(13) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O16A C28A 1.28(3) . ?
N5A C28A 1.23(3) . ?
N5A C29A 1.44(3) . ?
N5A C30A 1.50(3) . ?
C28A H28A 0.9500 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

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 O4 147.12(11) . . ?
O1 Mo1 O5 72.81(10) . . ?
O1 Mo1 O6 79.96(10) . 2_765 ?
O2 Mo1 O1 99.38(12) . . ?
O2 Mo1 O4 99.82(12) . . ?
O2 Mo1 O5 161.36(11) . . ?
O2 Mo1 O6 92.18(11) . 2_765 ?
O3 Mo1 O1 102.02(12) . . ?
O3 Mo1 O2 106.94(13) . . ?
O3 Mo1 O4 97.57(12) . . ?
O3 Mo1 O5 91.39(11) . . ?
O3 Mo1 O6 160.02(12) . 2_765 ?
O4 Mo1 O5 80.63(10) . . ?
O4 Mo1 O6 72.89(9) . 2_765 ?
O6 Mo1 O5 70.01(9) 2_765 . ?
O4 Mo2 O6 70.27(9) . 2_765 ?
O4 Mo2 O7 79.63(10) . . ?
O7 Mo2 O6 72.38(9) . 2_765 ?
O8 Mo2 O4 99.31(12) . . ?
O8 Mo2 O6 165.14(11) . 2_765 ?
O8 Mo2 O7 95.73(11) . . ?
O8 Mo2 O9 105.80(13) . . ?
O8 Mo2 O10 103.42(12) . . ?
O9 Mo2 O4 100.63(12) . . ?
O9 Mo2 O6 86.94(11) . 2_765 ?
O9 Mo2 O7 158.04(11) . . ?
O9 Mo2 O10 99.50(12) . . ?
O10 Mo2 O4 144.05(10) . . ?
O10 Mo2 O6 81.45(10) . 2_765 ?
O10 Mo2 O7 70.77(10) . . ?
O1 Mo3 O5 70.08(10) 2_765 2_765 ?
O1 Mo3 O7 82.18(10) 2_765 . ?
O1 Mo3 O10 144.33(11) 2_765 . ?
O7 Mo3 O5 71.80(8) . 2_765 ?
O10 Mo3 O5 78.97(10) . 2_765 ?
O10 Mo3 O7 71.43(10) . . ?
O11 Mo3 O1 100.73(12) . 2_765 ?
O11 Mo3 O5 90.37(11) . 2_765 ?
O11 Mo3 O7 159.93(12) . . ?
O11 Mo3 O10 96.68(12) . . ?
O12 Mo3 O1 100.91(12) . 2_765 ?
O12 Mo3 O5 163.28(11) . 2_765 ?
O12 Mo3 O7 93.38(11) . . ?
O12 Mo3 O10 104.11(12) . . ?
O12 Mo3 O11 105.40(13) . . ?
O5 Mn1 O5 180.0 . 2_765 ?
O5 Mn1 O6 87.49(10) . 2_765 ?
O5 Mn1 O6 92.51(10) 2_765 2_765 ?
O5 Mn1 O6 92.51(10) . . ?
O5 Mn1 O6 87.49(10) 2_765 . ?
O5 Mn1 O7 87.15(10) . 2_765 ?
O5 Mn1 O7 92.85(10) . . ?
O5 Mn1 O7 87.15(10) 2_765 . ?
O5 Mn1 O7 92.85(10) 2_765 2_765 ?
O6 Mn1 O6 180.0 . 2_765 ?
O6 Mn1 O7 92.41(10) 2_765 2_765 ?
O6 Mn1 O7 87.59(10) . 2_765 ?
O6 Mn1 O7 92.41(10) . . ?
O6 Mn1 O7 87.59(10) 2_765 . ?
O7 Mn1 O7 180.0 2_765 . ?
O13 Na1 O15 88.97(16) . . ?
O13 Na1 O17 111.46(12) . . ?
O13 Na1 N3 79.35(13) . . ?
O13 Na1 O16 124.8(2) . . ?
O15 Na1 N3 166.53(17) . . ?
O17 Na1 O15 95.20(15) . . ?
O17 Na1 N3 95.29(14) . . ?
O16 Na1 O15 95.6(2) . . ?
O16 Na1 O17 122.7(2) . . ?
O16 Na1 N3 85.8(2) . . ?
O16A Na1 O13 141.2(5) . . ?
O16A Na1 O15 87.5(4) . . ?
O16A Na1 O17 107.3(5) . . ?
O16A Na1 N3 97.3(4) . . ?
Mo1 O1 Mo3 122.13(14) . 2_765 ?
Mo1 O3 Na2 171.51(19) . . ?
Mo2 O4 Mo1 120.28(13) . . ?
Mo1 O5 Mo3 89.29(9) . 2_765 ?
Mn1 O5 Mo1 101.25(10) . . ?
Mn1 O5 Mo3 100.87(10) . 2_765 ?
C1 O5 Mo1 121.0(2) . . ?
C1 O5 Mo3 121.1(2) . 2_765 ?
C1 O5 Mn1 117.9(2) . . ?
Mo1 O6 Mo2 90.27(8) 2_765 2_765 ?
Mn1 O6 Mo1 101.24(10) . 2_765 ?
Mn1 O6 Mo2 100.96(10) . 2_765 ?
C3 O6 Mo1 119.8(2) . 2_765 ?
C3 O6 Mo2 122.5(2) . 2_765 ?
C3 O6 Mn1 116.9(2) . . ?
Mo3 O7 Mo2 92.59(8) . . ?
Mn1 O7 Mo2 99.08(10) . . ?
Mn1 O7 Mo3 100.11(10) . . ?
C2 O7 Mo2 123.3(2) . . ?
C2 O7 Mo3 123.1(2) . . ?
C2 O7 Mn1 113.61(19) . . ?
Mo2 O10 Mo3 120.56(13) . . ?
C5 O13 Na1 161.8(3) . . ?
Na1 O15 Na2 117.7(2) . . ?
C25 O15 Na1 113.3(4) . . ?
C25 O15 Na2 127.8(4) . . ?
Na1 O17 H17A 109.5 . . ?
Na1 O17 H17B 109.4 . . ?
H17A O17 H17B 104.5 . . ?
H18A O18 H18B 104.7 . . ?
Na2 O18 H18A 109.1 . . ?
Na2 O18 H18B 110.9 . . ?
C4 N1 H1 116.7 . . ?
C5 N1 H1 116.7 . . ?
C5 N1 C4 126.6(3) . . ?
C7 N2 H2 118.7 . . ?
C8 N2 H2 118.7 . . ?
C8 N2 C7 122.6(3) . . ?
C23 N3 Na1 148.2(4) . . ?
C25 N4 C26 120.7(7) . . ?
C25 N4 C27 122.7(6) . . ?
C27 N4 C26 116.4(5) . . ?
O5 C1 H1A 109.0 . . ?
O5 C1 H1B 109.0 . . ?
O5 C1 C4 113.0(3) . . ?
H1A C1 H1B 107.8 . . ?
C4 C1 H1A 109.0 . . ?
C4 C1 H1B 109.0 . . ?
O7 C2 H2A 108.9 . . ?
O7 C2 H2B 108.9 . . ?
O7 C2 C4 113.5(3) . . ?
H2A C2 H2B 107.7 . . ?
C4 C2 H2A 108.9 . . ?
C4 C2 H2B 108.9 . . ?
O6 C3 H3A 108.8 . . ?
O6 C3 H3B 108.8 . . ?
O6 C3 C4 113.8(3) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
N1 C4 C1 107.7(3) . . ?
N1 C4 C2 107.6(3) . . ?
N1 C4 C3 103.3(3) . . ?
C1 C4 C2 114.2(3) . . ?
C3 C4 C1 110.8(3) . . ?
C3 C4 C2 112.5(3) . . ?
O13 C5 N1 123.4(3) . . ?
O13 C5 C6 121.4(3) . . ?
N1 C5 C6 115.2(3) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.5(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
N2 C7 C6 111.3(3) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O14 C8 N2 124.0(4) . . ?
O14 C8 C9 120.6(4) . . ?
N2 C8 C9 115.4(3) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 C22 122.3(4) . . ?
C22 C9 C8 118.3(3) . . ?
C9 C10 C11 123.0(4) . . ?
C9 C10 C15 119.1(4) . . ?
C11 C10 C15 118.0(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 118.7(4) . . ?
C16 C15 C10 119.2(4) . . ?
C16 C15 C14 122.1(4) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.9(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 122.1(4) . . ?
C16 C17 C22 119.4(4) . . ?
C18 C17 C22 118.4(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C9 C22 C17 118.0(4) . . ?
C9 C22 C21 123.6(4) . . ?
C21 C22 C17 118.4(4) . . ?
N3 C23 C24 179.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O15 C25 H25 119.3 . . ?
N4 C25 O15 121.5(7) . . ?
N4 C25 H25 119.3 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O16 Na1 148.7(7) . . ?
C28 N5 C29 119.6(9) . . ?
C28 N5 C30 124.3(10) . . ?
C30 N5 C29 116.1(9) . . ?
O16 C28 N5 127.1(10) . . ?
O16 C28 H28 116.5 . . ?
N5 C28 H28 116.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28A O16A Na1 140.6(15) . . ?
C28A N5A C29A 128(2) . . ?
C28A N5A C30A 118(2) . . ?
C29A N5A C30A 114.1(17) . . ?
O16A C28A H28A 116.5 . . ?
N5A C28A O16A 127(2) . . ?
N5A C28A H28A 116.5 . . ?
N5A C29A H29D 109.5 . . ?
N5A C29A H29E 109.5 . . ?
N5A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N5A C30A H30D 109.5 . . ?
N5A C30A H30E 109.5 . . ?
N5A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O3 Na2 O15 114.6(2) . . ?
O3 Na2 O18 91.9(2) . . ?
O3 Na2 H18B 77(7) . 2_755 ?
O15 Na2 H18B 71(8) . 2_755 ?
O18 Na2 O15 114.0(2) . . ?
O18 Na2 H18B 169(6) . 2_755 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O17 H17A O4 0.87 1.93 2.793(4) 173.3 . yes
O17 H17B O14 0.87 1.93 2.792(4) 168.5 1_655 yes
O18 H18A O11 0.87 1.96 2.823(4) 174.4 2_765 yes
O18 H18B O17 0.87 2.09 2.939(4) 167.2 2_755 yes

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
Mo1 O5 C1 C4 121.7(3) . . . . ?
Mo1 O6 C3 C4 -126.4(3) 2_765 . . . ?
Mo2 O6 C3 C4 121.8(3) 2_765 . . . ?
Mo2 O7 C2 C4 -121.7(3) . . . . ?
Mo3 O5 C1 C4 -128.1(2) 2_765 . . . ?
Mo3 O7 C2 C4 118.8(3) . . . . ?
Mn1 O5 C1 C4 -3.4(4) . . . . ?
Mn1 O6 C3 C4 -3.5(4) . . . . ?
Mn1 O7 C2 C4 -2.1(4) . . . . ?
Na1 O13 C5 N1 149.4(7) . . . . ?
Na1 O13 C5 C6 -31.1(11) . . . . ?
Na1 O15 C25 N4 112.5(6) . . . . ?
Na1 O16 C28 N5 -12(2) . . . . ?
Na1 O16A C28A N5A 159.8(17) . . . . ?
O5 C1 C4 N1 176.9(3) . . . . ?
O5 C1 C4 C2 -63.7(4) . . . . ?
O5 C1 C4 C3 64.6(4) . . . . ?
O6 C3 C4 N1 -175.3(3) . . . . ?
O6 C3 C4 C1 -60.3(4) . . . . ?
O6 C3 C4 C2 68.9(4) . . . . ?
O7 C2 C4 N1 -175.9(3) . . . . ?
O7 C2 C4 C1 64.6(4) . . . . ?
O7 C2 C4 C3 -62.8(4) . . . . ?
O13 C5 C6 C7 25.7(5) . . . . ?
O14 C8 C9 C10 85.1(5) . . . . ?
O14 C8 C9 C22 -92.6(5) . . . . ?
N1 C5 C6 C7 -154.8(3) . . . . ?
N2 C8 C9 C10 -93.4(5) . . . . ?
N2 C8 C9 C22 88.9(5) . . . . ?
C4 N1 C5 O13 4.6(6) . . . . ?
C4 N1 C5 C6 -174.9(3) . . . . ?
C5 N1 C4 C1 55.9(4) . . . . ?
C5 N1 C4 C2 -67.6(4) . . . . ?
C5 N1 C4 C3 173.2(3) . . . . ?
C5 C6 C7 N2 64.6(4) . . . . ?
C7 N2 C8 O14 6.1(6) . . . . ?
C7 N2 C8 C9 -175.5(3) . . . . ?
C8 N2 C7 C6 86.4(4) . . . . ?
C8 C9 C10 C11 2.4(6) . . . . ?
C8 C9 C10 C15 -176.8(4) . . . . ?
C8 C9 C22 C17 176.4(4) . . . . ?
C8 C9 C22 C21 -3.3(6) . . . . ?
C9 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C15 C14 179.0(4) . . . . ?
C9 C10 C15 C16 0.8(6) . . . . ?
C10 C9 C22 C17 -1.2(6) . . . . ?
C10 C9 C22 C21 179.0(4) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C10 C15 C16 C17 -2.0(6) . . . . ?
C11 C10 C15 C14 -0.2(6) . . . . ?
C11 C10 C15 C16 -178.4(4) . . . . ?
C11 C12 C13 C14 1.4(8) . . . . ?
C12 C13 C14 C15 -1.8(7) . . . . ?
C13 C14 C15 C10 1.2(6) . . . . ?
C13 C14 C15 C16 179.4(4) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C15 C10 C11 C12 -0.2(6) . . . . ?
C15 C16 C17 C18 179.9(4) . . . . ?
C15 C16 C17 C22 1.5(6) . . . . ?
C16 C17 C18 C19 178.5(4) . . . . ?
C16 C17 C22 C9 0.1(6) . . . . ?
C16 C17 C22 C21 179.9(4) . . . . ?
C17 C18 C19 C20 2.4(7) . . . . ?
C18 C17 C22 C9 -178.3(4) . . . . ?
C18 C17 C22 C21 1.4(6) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C19 C20 C21 C22 -1.5(7) . . . . ?
C20 C21 C22 C9 -179.5(4) . . . . ?
C20 C21 C22 C17 0.8(6) . . . . ?
C22 C9 C10 C11 180.0(4) . . . . ?
C22 C9 C10 C15 0.8(6) . . . . ?
C22 C17 C18 C19 -3.1(7) . . . . ?
C26 N4 C25 O15 174.0(5) . . . . ?
C27 N4 C25 O15 0.4(10) . . . . ?
C29 N5 C28 O16 -1.1(17) . . . . ?
C30 N5 C28 O16 179.6(11) . . . . ?
C29A N5A C28A O16A -3(4) . . . . ?
C30A N5A C28A O16A 179(2) . . . . ?
Na2 O15 C25 N4 -80.7(8) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_ar_sq
_database_code_depnum_ccdc_archive 'CCDC 2119542'
loop_
_audit_author_name
_audit_author_address
'Weiming Guan'
;Jilin University
China
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
guanwm16@mails.jlu.edu.cn
libao@jlu.edu.cn
wulx@jlu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C276 H316 Mn6 Mo36 N24 Na16 O188, 3(H3O), 1(Cl1), 16(C2 H3 N), 29.86[CH3CN], 15.86[C3H7NO], 43[H2O], 0.5[H2O], 0.5[CH3CN]'
_chemical_formula_sum            
'C416.30 H662.05 Cl Mn6 Mo36 N86.22 Na16 O250.36'
_chemical_formula_weight         15067.54
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   30.9645(15)
_cell_length_b                   30.9645(15)
_cell_length_c                   30.9645(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29689(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.372
_cell_measurement_theta_min      2.630
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             15243
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            389367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 Venture'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7949
_reflns_number_total             9741
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 3493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         9741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.159
_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)+(0.0394P)²+175.8154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O18(0.25) H26A(0.33333) H26B(0.33333) H26C(0.33333)
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.62704(3) 0.0289(2) Uani 1 2 d S T P . .
Mo2 Mo 0.59368(2) 0.50976(2) 0.67978(2) 0.03212(18) Uani 1 1 d . . . . .
Mo3 Mo 0.59354(3) 0.50792(3) 0.78803(2) 0.0380(2) Uani 1 1 d . . . . .
Mo4 Mo 0.500000 0.500000 0.84234(3) 0.0426(3) Uani 1 2 d S T P . .
Mn1 Mn 0.500000 0.500000 0.73423(5) 0.0271(3) Uani 1 2 d S T P . .
Na1 Na 0.57882(10) 0.57882(10) 0.57882(10) 0.0308(12) Uani 1 3 d S T P . .
Na2 Na 0.37644(14) 0.31674(14) 0.71027(15) 0.0534(10) Uani 1 1 d . . . . .
O1 O 0.51478(17) 0.54102(18) 0.59431(19) 0.0307(12) Uani 1 1 d . . . . .
O2 O 0.5546(2) 0.47668(19) 0.6448(2) 0.0347(14) Uani 1 1 d . . . . .
O3 O 0.6072(2) 0.5509(2) 0.6455(2) 0.0358(14) Uani 1 1 d . . . . .
O4 O 0.6360(2) 0.4752(2) 0.6794(2) 0.0386(14) Uani 1 1 d . . . . .
O5 O 0.60068(19) 0.53939(18) 0.7334(2) 0.0355(13) Uani 1 1 d . . . . .
O6 O 0.6106(3) 0.5480(2) 0.8215(2) 0.0516(18) Uani 1 1 d . . . . .
O7 O 0.6349(2) 0.4730(2) 0.7856(2) 0.0470(17) Uani 1 1 d . . . . .
O8 O 0.5547(2) 0.4757(2) 0.8240(2) 0.0431(16) Uani 1 1 d . . . . .
O9 O 0.4834(3) 0.4594(2) 0.8752(2) 0.0534(19) Uani 1 1 d . . . . .
O10 O 0.47762(18) 0.46232(18) 0.68787(19) 0.0311(13) Uani 1 1 d . . . . .
O11 O 0.5573(2) 0.46998(18) 0.7341(2) 0.0374(14) Uani 1 1 d . . . . .
O12 O 0.4761(2) 0.4629(2) 0.7798(2) 0.0377(15) Uani 1 1 d . . . . .
O13 O 0.4466(2) 0.3358(2) 0.7255(2) 0.0426(16) Uani 1 1 d . . . . .
O14 O 0.3802(3) 0.2692(3) 0.7669(3) 0.063(2) Uani 1 1 d . . . . .
O15 O 0.3477(2) 0.3844(2) 0.7360(3) 0.0533(18) Uani 1 1 d . . . . .
O16 O 0.3594(3) 0.3594(3) 0.6406(3) 0.075(5) Uani 1 3 d S T P . .
O17 O 0.29988(19) 0.29988(19) 0.70012(19) 0.040(3) Uani 1 3 d S T P . .
O18 O 0.2603(8) 0.2603(8) 0.7397(8) 0.157(14) Uani 0.75 3 d S T P . .
N2 N 0.4503(3) 0.2540(3) 0.7843(3) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.468697 0.252454 0.805972 0.053 Uiso 1 1 calc R U . . .
N5 N 0.5163(3) 0.3578(2) 0.7356(3) 0.0372(17) Uani 1 1 d . . . . .
H5 H 0.542814 0.348549 0.740095 0.045 Uiso 1 1 calc R U . . .
C1 C 0.4860(3) 0.4160(2) 0.6918(3) 0.0328(19) Uani 1 1 d . . . . .
H1A H 0.503863 0.406325 0.667149 0.039 Uiso 1 1 calc R U . . .
H1B H 0.458259 0.400107 0.690717 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5559(3) 0.4236(3) 0.7359(4) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.570223 0.413892 0.762795 0.051 Uiso 1 1 calc R U . . .
H2B H 0.572529 0.411841 0.711254 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4840(3) 0.4168(3) 0.7754(3) 0.039(2) Uani 1 1 d . . . . .
H3A H 0.455908 0.401475 0.774820 0.046 Uiso 1 1 calc R U . . .
H3B H 0.500098 0.406544 0.801058 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5096(3) 0.4049(3) 0.7346(3) 0.0367(19) Uani 1 1 d . . . . .
C5 C 0.4856(3) 0.3280(3) 0.7301(3) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.5022(4) 0.2814(3) 0.7299(3) 0.044(2) Uani 1 1 d . . . . .
H6A H 0.514031 0.274845 0.700982 0.053 Uiso 1 1 calc R U . . .
H6B H 0.526114 0.278942 0.750995 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4681(4) 0.2481(3) 0.7409(4) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.443888 0.251296 0.719770 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4860(4) 0.2020(3) 0.7367(5) 0.071(4) Uani 1 1 d . . . . .
H8A H 0.506413 0.196412 0.760215 0.106 Uiso 1 1 calc R U . . .
H8B H 0.500816 0.198935 0.708898 0.106 Uiso 1 1 calc R U . . .
H8C H 0.462152 0.181229 0.738270 0.106 Uiso 1 1 calc R U . . .
C9 C 0.4085(4) 0.2615(4) 0.7945(4) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.3990(3) 0.2581(4) 0.8417(4) 0.054(3) Uani 1 1 d . . . . .
C11 C 0.3851(3) 0.2187(4) 0.8583(4) 0.055(3) Uani 1 1 d . . . . .
C12 C 0.3781(4) 0.1827(5) 0.8324(5) 0.074(4) Uani 1 1 d . . . . .
H12 H 0.382452 0.185066 0.802149 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3650(5) 0.1429(5) 0.8496(6) 0.092(5) Uani 1 1 d . . . . .
H13 H 0.359806 0.118936 0.831152 0.110 Uiso 1 1 calc R U . . .
C14 C 0.3596(5) 0.1388(5) 0.8952(5) 0.087(5) Uani 1 1 d . . . . .
H14 H 0.352110 0.111549 0.907053 0.104 Uiso 1 1 calc R U . . .
C15 C 0.3648(4) 0.1730(5) 0.9217(5) 0.081(4) Uani 1 1 d . . . . .
H15 H 0.360138 0.169737 0.951857 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3773(4) 0.2139(5) 0.9047(4) 0.067(3) Uani 1 1 d . . . . .
C17 C 0.3843(4) 0.2498(4) 0.9313(5) 0.072(4) Uani 1 1 d . . . . .
H17 H 0.380060 0.246670 0.961549 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3970(4) 0.2896(4) 0.9154(4) 0.063(3) Uani 1 1 d . . . . .
C19 C 0.4037(5) 0.3257(5) 0.9425(5) 0.077(4) Uani 1 1 d . . . . .
H19 H 0.399765 0.323616 0.972839 0.092 Uiso 1 1 calc R U . . .
C20 C 0.4164(6) 0.3648(5) 0.9231(6) 0.087(5) Uani 1 1 d . . . . .
H20 H 0.420481 0.389359 0.941094 0.105 Uiso 1 1 calc R U . . .
C21 C 0.4230(5) 0.3692(5) 0.8795(5) 0.081(4) Uani 1 1 d . . . . .
H21 H 0.431646 0.396423 0.868293 0.097 Uiso 1 1 calc R U . . .
C22 C 0.4176(5) 0.3357(4) 0.8524(4) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.422985 0.339515 0.822450 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4037(4) 0.2945(4) 0.8680(4) 0.058(3) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.500000 0.500000 0.114(5) Uani 1 12 d S T P . .
N3 N 0.2594(4) 0.1104(4) 0.8271(4) 0.073(3) Uani 1 1 d . . . . .
C24 C 0.2515(6) 0.1740(5) 0.8816(5) 0.093(5) Uani 1 1 d . . . . .
H24A H 0.263373 0.200711 0.869332 0.139 Uiso 1 1 calc R U . . .
H24B H 0.266978 0.166926 0.908276 0.139 Uiso 1 1 calc R U . . .
H24C H 0.220797 0.178063 0.887919 0.139 Uiso 1 1 calc R U . . .
C25 C 0.2567(5) 0.1390(5) 0.8507(5) 0.079(4) Uani 1 1 d . . . . .
N4 N 0.1520(5) 0.1520(5) 0.8480(5) 0.096(7) Uani 1 3 d S T P . .
C26 C 0.1050(3) 0.1050(3) 0.8950(3) 0.042(4) Uani 1 3 d S T P . .
H26A H 0.122173 0.080965 0.906305 0.063 Uiso 0.3333 1 calc R U P A -1
H26B H 0.080965 0.093695 0.877827 0.063 Uiso 0.3333 1 calc R U P A -1
H26C H 0.093695 0.122173 0.919035 0.063 Uiso 0.3333 1 calc R U P A -1
C27 C 0.1315(4) 0.1315(4) 0.8685(4) 0.053(5) Uani 1 3 d S T P . .


_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 1.688(6) . ?
Mo1 O1 1.688(6) 10_665 ?
Mo1 O2 1.920(6) . ?
Mo1 O2 1.920(6) 10_665 ?
Mo1 O10 2.321(6) 10_665 ?
Mo1 O10 2.321(6) . ?
Mo2 O2 1.919(7) . ?
Mo2 O3 1.711(6) . ?
Mo2 O4 1.691(6) . ?
Mo2 O5 1.909(6) . ?
Mo2 O10 2.384(6) 10_665 ?
Mo2 O11 2.370(6) . ?
Mo3 O5 1.964(6) . ?
Mo3 O6 1.700(7) . ?
Mo3 O7 1.679(7) . ?
Mo3 O8 1.920(7) . ?
Mo3 O11 2.329(6) . ?
Mo3 O12 2.351(6) 10_665 ?
Mo4 O8 1.938(7) . ?
Mo4 O8 1.937(7) 10_665 ?
Mo4 O9 1.699(7) . ?
Mo4 O9 1.699(7) 10_665 ?
Mo4 O12 2.370(6) . ?
Mo4 O12 2.370(6) 10_665 ?
Mn1 O10 1.975(6) . ?
Mn1 O10 1.976(6) 10_665 ?
Mn1 O11 2.004(6) . ?
Mn1 O11 2.004(6) 10_665 ?
Mn1 O12 1.964(6) . ?
Mn1 O12 1.964(6) 10_665 ?
Na1 O1 2.352(7) 3 ?
Na1 O1 2.352(7) 2 ?
Na1 O1 2.352(7) . ?
Na1 O3 2.404(7) 3 ?
Na1 O3 2.404(7) . ?
Na1 O3 2.404(7) 2 ?
Na2 Na2 3.365(7) 9_566 ?
Na2 Na2 3.365(7) 8_656 ?
Na2 O13 2.299(8) . ?
Na2 O14 2.293(9) . ?
Na2 O15 2.441(9) 9_566 ?
Na2 O15 2.413(8) . ?
Na2 O16 2.583(11) . ?
Na2 O17 2.448(8) . ?
O10 C1 1.464(9) . ?
O11 C2 1.437(10) . ?
O12 C3 1.456(10) . ?
O13 C5 1.242(11) . ?
O14 C9 1.245(13) . ?
N2 H2 0.8800 . ?
N2 C7 1.464(13) . ?
N2 C9 1.353(13) . ?
N5 H5 0.8800 . ?
N5 C4 1.475(11) . ?
N5 C5 1.337(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.549(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.548(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.537(12) . ?
C5 C6 1.530(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.515(14) . ?
C7 H7 1.0000 . ?
C7 C8 1.536(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.498(15) . ?
C10 C11 1.391(16) . ?
C10 C23 1.397(17) . ?
C11 C12 1.390(18) . ?
C11 C16 1.464(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.35(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.426(19) . ?
C16 C17 1.400(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(18) . ?
C18 C19 1.414(19) . ?
C18 C23 1.490(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.41(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.37(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.35(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.431(16) . ?
N3 C25 1.153(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.45(2) . ?
N4 C27 1.10(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.42(3) . ?

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 O1 106.2(4) . 10_665 ?
O1 Mo1 O2 97.3(3) 10_665 . ?
O1 Mo1 O2 102.5(3) 10_665 10_665 ?
O1 Mo1 O2 102.5(3) . . ?
O1 Mo1 O2 97.3(3) . 10_665 ?
O1 Mo1 O10 161.1(2) 10_665 10_665 ?
O1 Mo1 O10 91.6(2) 10_665 . ?
O1 Mo1 O10 161.1(2) . . ?
O1 Mo1 O10 91.6(2) . 10_665 ?
O2 Mo1 O2 146.7(4) . 10_665 ?
O2 Mo1 O10 80.9(2) 10_665 10_665 ?
O2 Mo1 O10 72.2(2) 10_665 . ?
O2 Mo1 O10 80.9(2) . . ?
O2 Mo1 O10 72.2(2) . 10_665 ?
O10 Mo1 O10 71.6(3) 10_665 . ?
O2 Mo2 O10 70.7(2) . 10_665 ?
O2 Mo2 O11 79.9(2) . . ?
O3 Mo2 O2 101.6(3) . . ?
O3 Mo2 O5 98.9(3) . . ?
O3 Mo2 O10 91.2(3) . 10_665 ?
O3 Mo2 O11 160.7(3) . . ?
O4 Mo2 O2 98.4(3) . . ?
O4 Mo2 O3 106.2(3) . . ?
O4 Mo2 O5 102.9(3) . . ?
O4 Mo2 O10 161.3(3) . 10_665 ?
O4 Mo2 O11 92.5(3) . . ?
O5 Mo2 O2 145.0(3) . . ?
O5 Mo2 O10 80.8(2) . 10_665 ?
O5 Mo2 O11 71.7(2) . . ?
O11 Mo2 O10 71.0(2) . 10_665 ?
O5 Mo3 O11 71.8(2) . . ?
O5 Mo3 O12 79.6(2) . 10_665 ?
O6 Mo3 O5 97.3(3) . . ?
O6 Mo3 O8 102.7(3) . . ?
O6 Mo3 O11 162.6(3) . . ?
O6 Mo3 O12 94.0(3) . 10_665 ?
O7 Mo3 O5 101.3(3) . . ?
O7 Mo3 O6 105.1(4) . . ?
O7 Mo3 O8 99.8(3) . . ?
O7 Mo3 O11 90.6(3) . . ?
O7 Mo3 O12 160.5(3) . 10_665 ?
O8 Mo3 O5 145.9(3) . . ?
O8 Mo3 O11 81.5(3) . . ?
O8 Mo3 O12 71.8(3) . 10_665 ?
O11 Mo3 O12 71.0(2) . 10_665 ?
O8 Mo4 O8 146.0(4) 10_665 . ?
O8 Mo4 O12 71.1(2) . 10_665 ?
O8 Mo4 O12 81.1(3) 10_665 10_665 ?
O8 Mo4 O12 71.1(2) 10_665 . ?
O8 Mo4 O12 81.1(3) . . ?
O9 Mo4 O8 101.4(3) 10_665 . ?
O9 Mo4 O8 101.4(3) . 10_665 ?
O9 Mo4 O8 98.8(3) 10_665 10_665 ?
O9 Mo4 O8 98.8(3) . . ?
O9 Mo4 O9 106.4(5) . 10_665 ?
O9 Mo4 O12 92.1(3) 10_665 10_665 ?
O9 Mo4 O12 160.6(3) . 10_665 ?
O9 Mo4 O12 92.1(3) . . ?
O9 Mo4 O12 160.6(3) 10_665 . ?
O12 Mo4 O12 70.4(3) 10_665 . ?
O10 Mn1 O10 86.8(3) . 10_665 ?
O10 Mn1 O11 87.8(2) 10_665 . ?
O10 Mn1 O11 92.0(2) 10_665 10_665 ?
O10 Mn1 O11 87.8(2) . 10_665 ?
O10 Mn1 O11 92.0(2) . . ?
O11 Mn1 O11 179.8(4) 10_665 . ?
O12 Mn1 O10 92.5(2) . . ?
O12 Mn1 O10 178.4(3) 10_665 . ?
O12 Mn1 O10 92.6(2) 10_665 10_665 ?
O12 Mn1 O10 178.4(3) . 10_665 ?
O12 Mn1 O11 86.5(3) 10_665 . ?
O12 Mn1 O11 93.7(3) . . ?
O12 Mn1 O11 93.7(3) 10_665 10_665 ?
O12 Mn1 O11 86.5(3) . 10_665 ?
O12 Mn1 O12 88.2(4) . 10_665 ?
O1 Na1 O1 81.6(3) 3 2 ?
O1 Na1 O1 81.6(3) 3 . ?
O1 Na1 O1 81.6(3) 2 . ?
O1 Na1 O3 92.9(2) 3 2 ?
O1 Na1 O3 92.9(2) 2 . ?
O1 Na1 O3 168.3(3) . 2 ?
O1 Na1 O3 87.4(2) 3 3 ?
O1 Na1 O3 168.3(3) 3 . ?
O1 Na1 O3 168.3(3) 2 3 ?
O1 Na1 O3 87.4(2) . . ?
O1 Na1 O3 92.9(2) . 3 ?
O1 Na1 O3 87.4(2) 2 2 ?
O3 Na1 O3 97.2(2) 2 . ?
O3 Na1 O3 97.2(2) 3 . ?
O3 Na1 O3 97.2(2) 3 2 ?
Na2 Na2 Na2 60.0 8_656 9_566 ?
O13 Na2 Na2 131.6(2) . 8_656 ?
O13 Na2 Na2 138.2(2) . 9_566 ?
O13 Na2 O15 103.1(3) . 9_566 ?
O13 Na2 O15 93.3(3) . . ?
O13 Na2 O16 103.5(3) . . ?
O13 Na2 O17 174.8(3) . . ?
O14 Na2 Na2 118.6(3) . 9_566 ?
O14 Na2 Na2 125.7(2) . 8_656 ?
O14 Na2 O13 87.7(3) . . ?
O14 Na2 O15 108.9(4) . . ?
O14 Na2 O15 97.4(3) . 9_566 ?
O14 Na2 O16 167.8(4) . . ?
O14 Na2 O17 90.6(3) . . ?
O15 Na2 Na2 105.4(2) 9_566 8_656 ?
O15 Na2 Na2 46.4(2) . 8_656 ?
O15 Na2 Na2 106.1(2) . 9_566 ?
O15 Na2 Na2 45.8(2) 9_566 9_566 ?
O15 Na2 O15 149.6(3) . 9_566 ?
O15 Na2 O16 75.9(2) . . ?
O15 Na2 O16 75.4(2) 9_566 . ?
O15 Na2 O17 82.6(2) . . ?
O15 Na2 O17 82.0(2) 9_566 . ?
O16 Na2 Na2 49.3(2) . 8_656 ?
O16 Na2 Na2 49.3(2) . 9_566 ?
O17 Na2 Na2 46.57(16) . 9_566 ?
O17 Na2 Na2 46.57(16) . 8_656 ?
O17 Na2 O16 78.7(3) . . ?
Mo1 O1 Na1 136.5(3) . . ?
Mo2 O2 Mo1 121.0(3) . . ?
Mo2 O3 Na1 135.4(3) . . ?
Mo2 O5 Mo3 119.8(3) . . ?
Mo3 O8 Mo4 121.0(3) . . ?
Mo1 O10 Mo2 90.5(2) . 10_665 ?
Mn1 O10 Mo1 100.8(2) . . ?
Mn1 O10 Mo2 100.8(2) . 10_665 ?
C1 O10 Mo1 120.5(5) . . ?
C1 O10 Mo2 121.9(5) . 10_665 ?
C1 O10 Mn1 117.1(5) . . ?
Mo3 O11 Mo2 91.0(2) . . ?
Mn1 O11 Mo2 100.4(2) . . ?
Mn1 O11 Mo3 101.0(3) . . ?
C2 O11 Mo2 124.1(6) . . ?
C2 O11 Mo3 119.4(5) . . ?
C2 O11 Mn1 115.9(5) . . ?
Mo3 O12 Mo4 90.7(2) 10_665 . ?
Mn1 O12 Mo3 101.5(3) . 10_665 ?
Mn1 O12 Mo4 100.7(3) . . ?
C3 O12 Mo3 122.8(5) . 10_665 ?
C3 O12 Mo4 119.9(5) . . ?
C3 O12 Mn1 116.3(5) . . ?
C5 O13 Na2 153.3(6) . . ?
C9 O14 Na2 133.1(8) . . ?
Na2 O15 Na2 87.8(3) . 8_656 ?
Na2 O16 Na2 81.3(4) 9_566 8_656 ?
Na2 O16 Na2 81.3(4) 9_566 . ?
Na2 O16 Na2 81.3(4) 8_656 . ?
Na2 O17 Na2 86.9(3) . 8_656 ?
Na2 O17 Na2 86.9(3) 9_566 8_656 ?
Na2 O17 Na2 86.9(3) . 9_566 ?
C7 N2 H2 116.8 . . ?
C9 N2 H2 116.8 . . ?
C9 N2 C7 126.4(9) . . ?
C4 N5 H5 117.2 . . ?
C5 N5 H5 117.2 . . ?
C5 N5 C4 125.5(8) . . ?
O10 C1 H1A 109.3 . . ?
O10 C1 H1B 109.3 . . ?
O10 C1 C4 111.8(6) . . ?
H1A C1 H1B 107.9 . . ?
C4 C1 H1A 109.3 . . ?
C4 C1 H1B 109.3 . . ?
O11 C2 H2A 108.8 . . ?
O11 C2 H2B 108.8 . . ?
O11 C2 C4 113.6(7) . . ?
H2A C2 H2B 107.7 . . ?
C4 C2 H2A 108.8 . . ?
C4 C2 H2B 108.8 . . ?
O12 C3 H3A 108.9 . . ?
O12 C3 H3B 108.9 . . ?
O12 C3 C4 113.4(7) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N5 C4 C1 107.6(7) . . ?
N5 C4 C2 103.8(7) . . ?
N5 C4 C3 107.0(7) . . ?
C2 C4 C1 112.2(8) . . ?
C3 C4 C1 114.0(7) . . ?
C3 C4 C2 111.6(8) . . ?
O13 C5 N5 124.9(8) . . ?
O13 C5 C6 120.7(9) . . ?
N5 C5 C6 114.4(8) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.0(8) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
N2 C7 C6 112.5(9) . . ?
N2 C7 H7 107.9 . . ?
N2 C7 C8 109.2(9) . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C8 111.3(9) . . ?
C8 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O14 C9 N2 123.2(10) . . ?
O14 C9 C10 123.0(10) . . ?
N2 C9 C10 113.8(10) . . ?
C11 C10 C9 118.9(11) . . ?
C11 C10 C23 121.7(11) . . ?
C23 C10 C9 119.4(10) . . ?
C10 C11 C16 120.1(12) . . ?
C12 C11 C10 122.6(12) . . ?
C12 C11 C16 117.3(12) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.1(14) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1(15) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(14) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(14) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.9(13) . . ?
C17 C16 C11 118.2(12) . . ?
C17 C16 C15 121.9(13) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.7(13) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 122.3(13) . . ?
C17 C18 C23 118.8(12) . . ?
C19 C18 C23 118.9(12) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 C18 118.0(13) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 118.5 . . ?
C21 C20 C19 123.1(15) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(14) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(12) . . ?
C23 C22 H22 119.5 . . ?
C10 C23 C18 118.4(11) . . ?
C10 C23 C22 123.8(11) . . ?
C22 C23 C18 117.7(11) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N3 C25 C24 177.1(18) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
N4 C27 C26 180(3) . . ?

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
Mo1 O10 C1 C4 126.4(6) . . . . ?
Mo2 O10 C1 C4 -121.3(6) 10_665 . . . ?
Mo2 O11 C2 C4 -121.0(7) . . . . ?
Mo3 O11 C2 C4 125.0(7) . . . . ?
Mo3 O12 C3 C4 124.7(7) 10_665 . . . ?
Mo4 O12 C3 C4 -122.6(7) . . . . ?
Mn1 O10 C1 C4 3.2(9) . . . . ?
Mn1 O11 C2 C4 3.8(10) . . . . ?
Mn1 O12 C3 C4 -1.0(10) . . . . ?
Na2 O13 C5 N5 171.1(9) . . . . ?
Na2 O13 C5 C6 -9(2) . . . . ?
Na2 O14 C9 N2 -50.1(17) . . . . ?
Na2 O14 C9 C10 132.2(10) . . . . ?
O1 Mo1 O1 Na1 -114.9(5) 10_665 . . . ?
O2 Mo1 O1 Na1 139.8(5) 10_665 . . . ?
O2 Mo1 O1 Na1 -13.3(5) . . . . ?
O2 Mo2 O3 Na1 14.6(5) . . . . ?
O4 Mo2 O3 Na1 116.9(5) . . . . ?
O5 Mo2 O3 Na1 -136.8(5) . . . . ?
O10 Mo1 O1 Na1 58.8(5) 10_665 . . . ?
O10 Mo1 O1 Na1 85.1(8) . . . . ?
O10 Mo2 O3 Na1 -56.0(5) 10_665 . . . ?
O10 C1 C4 N5 179.8(7) . . . . ?
O10 C1 C4 C2 -66.7(9) . . . . ?
O10 C1 C4 C3 61.3(9) . . . . ?
O11 Mo2 O3 Na1 -77.9(9) . . . . ?
O11 C2 C4 N5 178.5(8) . . . . ?
O11 C2 C4 C1 62.7(10) . . . . ?
O11 C2 C4 C3 -66.6(10) . . . . ?
O12 C3 C4 N5 177.9(7) . . . . ?
O12 C3 C4 C1 -63.2(10) . . . . ?
O12 C3 C4 C2 65.1(10) . . . . ?
O13 C5 C6 C7 -22.2(13) . . . . ?
O14 C9 C10 C11 85.3(15) . . . . ?
O14 C9 C10 C23 -94.0(15) . . . . ?
N2 C9 C10 C11 -92.5(13) . . . . ?
N2 C9 C10 C23 88.2(13) . . . . ?
N5 C5 C6 C7 157.9(9) . . . . ?
C4 N5 C5 O13 -3.5(15) . . . . ?
C4 N5 C5 C6 176.4(8) . . . . ?
C5 N5 C4 C1 -53.1(12) . . . . ?
C5 N5 C4 C2 -172.1(9) . . . . ?
C5 N5 C4 C3 69.8(11) . . . . ?
C5 C6 C7 N2 -61.5(12) . . . . ?
C5 C6 C7 C8 175.6(9) . . . . ?
C7 N2 C9 O14 -8.4(17) . . . . ?
C7 N2 C9 C10 169.4(10) . . . . ?
C9 N2 C7 C6 120.2(11) . . . . ?
C9 N2 C7 C8 -115.7(12) . . . . ?
C9 C10 C11 C12 -2.4(17) . . . . ?
C9 C10 C11 C16 177.3(10) . . . . ?
C9 C10 C23 C18 -175.7(10) . . . . ?
C9 C10 C23 C22 -0.3(19) . . . . ?
C10 C11 C12 C13 178.6(13) . . . . ?
C10 C11 C16 C15 -177.4(12) . . . . ?
C10 C11 C16 C17 0.0(18) . . . . ?
C11 C10 C23 C18 5.0(18) . . . . ?
C11 C10 C23 C22 -179.5(12) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C11 C16 C17 C18 2(2) . . . . ?
C12 C11 C16 C15 2.3(18) . . . . ?
C12 C11 C16 C17 179.7(12) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C11 -1(2) . . . . ?
C14 C15 C16 C17 -178.1(15) . . . . ?
C15 C16 C17 C18 179.0(13) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
C16 C17 C18 C19 179.6(14) . . . . ?
C16 C17 C18 C23 0(2) . . . . ?
C17 C18 C19 C20 -179.5(14) . . . . ?
C17 C18 C23 C10 -3.3(18) . . . . ?
C17 C18 C23 C22 -179.0(12) . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?
C19 C18 C23 C10 177.1(12) . . . . ?
C19 C18 C23 C22 1.3(19) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C10 -177.6(14) . . . . ?
C21 C22 C23 C18 -2(2) . . . . ?
C23 C10 C11 C12 176.8(12) . . . . ?
C23 C10 C11 C16 -3.4(17) . . . . ?
C23 C18 C19 C20 0(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 3474 electrons were 
found in a volume of 11473Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
60.72[CH3CN], 31.72[C3H7NO], 87[H2O] per Unit Cell 
which account for 3475 electrons 
per unit cell.
;
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 0.485 -0.026 0.001 11393 3442 '59.72 CH3CN,31.72 C3H7NO,86 H2O'
2 0.791 0.209 0.209 10 4 '0.125 H2O,0.125 CH3CN'
3 0.209 0.209 0.791 10 4 '0.125 H2O,0.125 CH3CN'
4 0.291 0.291 0.291 10 4 '0.125 H2O,0.125 CH3CN'
5 0.709 0.291 0.709 10 4 '0.125 H2O,0.125 CH3CN'
6 0.709 0.709 0.291 10 4 '0.125 H2O,0.125 CH3CN'
7 0.291 0.709 0.709 10 4 '0.125 H2O,0.125 CH3CN'
8 0.209 0.791 0.209 10 4 '0.125 H2O,0.125 CH3CN'
9 0.791 0.791 0.791 10 4 '0.125 H2O,0.125 CH3CN'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT430_ar_sq               
;
PROBLEM: Short Inter D...A Contact  O17      ..O18      .       2.12 Ang.  
RESPONSE: O17 and O18 are unhydrogenated water molecules with hydrogen bonds
;
# end Validation Reply Form
