# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 960777'
_audit_update_record             
;
2013-09-13 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H24 Ag2 Mo5 N4 O25 P2'
_chemical_formula_weight         1285.65

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.374(3)
_cell_length_b                   12.165(3)
_cell_length_c                   17.437(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.265(4)
_cell_angle_gamma                90.00
_cell_volume                     2624.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5615
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.44

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3603
_exptl_absorpt_correction_T_max  0.5490
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6518
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2305
_reflns_number_gt                2208
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+13.4963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00235(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2305
_refine_ls_number_parameters     200
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.0000 0.61329(3) 0.2500 0.01383(11) Uani 1 2 d S . .
Mo2 Mo -0.00469(2) 1.03711(2) 0.144385(16) 0.01444(10) Uani 1 1 d . . .
Mo3 Mo 0.02318(2) 0.77357(2) 0.093871(16) 0.01355(10) Uani 1 1 d . . .
Ag1 Ag 0.27025(2) 0.61696(2) 0.23508(2) 0.03344(11) Uani 1 1 d . . .
P1 P 0.15555(6) 0.84857(7) 0.25857(5) 0.01165(18) Uani 1 1 d . . .
O1 O 0.0993(2) 0.5266(2) 0.28229(14) 0.0241(6) Uani 1 1 d . . .
O2 O -0.0969(2) 1.1306(2) 0.11200(15) 0.0241(6) Uani 1 1 d . . .
O3 O 0.1360(2) 0.7742(2) 0.04026(14) 0.0237(6) Uani 1 1 d . . .
O4 O -0.07195(19) 0.65578(19) 0.34119(13) 0.0168(5) Uani 1 1 d . . .
O5 O 0.1154(2) 1.0940(2) 0.11692(16) 0.0269(6) Uani 1 1 d . . .
O6 O 0.0000 1.0738(3) 0.2500 0.0172(7) Uani 1 2 d S . .
O7 O -0.03005(19) 0.92111(19) 0.07416(12) 0.0170(5) Uani 1 1 d . . .
O8 O -0.0722(2) 0.7101(2) 0.03732(15) 0.0272(6) Uani 1 1 d . . .
O9 O 0.09268(18) 0.75965(18) 0.30286(13) 0.0144(5) Uani 1 1 d . . .
O10 O 0.08980(19) 0.88189(18) 0.18531(13) 0.0146(5) Uani 1 1 d . . .
O11 O 0.26439(18) 0.8039(2) 0.23640(14) 0.0190(5) Uani 1 1 d . . .
O12 O 0.16454(18) 0.95074(18) 0.30942(13) 0.0158(5) Uani 1 1 d . . .
N1 N -0.2521(3) 0.9207(3) 0.0322(2) 0.0281(7) Uani 1 1 d . . .
H1A H -0.2207 0.9233 0.0785 0.042 Uiso 1 1 calc R . .
H1B H -0.2045 0.8975 -0.0018 0.042 Uiso 1 1 calc R . .
H1C H -0.3079 0.8746 0.0329 0.042 Uiso 1 1 calc R . .
N2 N -0.3646(3) 1.1402(2) -0.09777(18) 0.0238(7) Uani 1 1 d . . .
H2A H -0.3965 1.1300 -0.1435 0.036 Uiso 1 1 calc R . .
H2B H -0.3028 1.1764 -0.1035 0.036 Uiso 1 1 calc R . .
H2C H -0.4080 1.1790 -0.0681 0.036 Uiso 1 1 calc R . .
C1 C -0.2906(5) 1.0317(3) 0.0104(3) 0.0468(13) Uani 1 1 d . . .
H1D H -0.3405 1.0576 0.0486 0.056 Uiso 1 1 calc R . .
H1E H -0.2295 1.0817 0.0103 0.056 Uiso 1 1 calc R . .
C2 C -0.3425(6) 1.0340(4) -0.0622(3) 0.075(2) Uani 1 1 d . . .
H2D H -0.4108 0.9956 -0.0580 0.090 Uiso 1 1 calc R . .
H2E H -0.2987 0.9919 -0.0971 0.090 Uiso 1 1 calc R . .
O1W O 0.4113(3) 0.8354(3) 0.3617(2) 0.0418(8) Uani 1 1 d D . .
H1WA H 0.382(5) 0.841(5) 0.3188(17) 0.07(2) Uiso 1 1 d D . .
H1WB H 0.410(6) 0.770(2) 0.375(4) 0.11(3) Uiso 1 1 d 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 1.705(2) 2 ?
Mo1 O1 1.705(2) . ?
Mo1 O4 1.911(2) 2 ?
Mo1 O4 1.911(2) . ?
Mo1 O9 2.300(2) . ?
Mo1 O9 2.300(2) 2 ?
Mo2 O2 1.699(2) . ?
Mo2 O5 1.717(3) . ?
Mo2 O7 1.890(2) . ?
Mo2 O6 1.8944(9) . ?
Mo2 O10 2.325(2) . ?
Mo2 O12 2.395(2) 2 ?
Mo3 O3 1.698(3) . ?
Mo3 O8 1.705(3) . ?
Mo3 O4 1.916(2) 2 ?
Mo3 O7 1.940(2) . ?
Mo3 O10 2.214(2) . ?
Mo3 O9 2.332(2) 2 ?
Ag1 O11 2.275(2) . ?
Ag1 O12 2.317(2) 4_545 ?
Ag1 O1 2.537(3) . ?
P1 O11 1.511(2) . ?
P1 O12 1.529(2) . ?
P1 O9 1.549(2) . ?
P1 O10 1.553(2) . ?
O4 Mo3 1.916(2) 2 ?
O6 Mo2 1.8944(9) 2 ?
O9 Mo3 2.332(2) 2 ?
O12 Ag1 2.317(2) 4 ?
O12 Mo2 2.395(2) 2 ?
N1 C1 1.479(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C2 1.457(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C1 C2 1.407(6) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
O1W H1WA 0.827(10) . ?
O1W H1WB 0.827(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 O1 103.62(18) 2 . ?
O1 Mo1 O4 103.78(11) 2 2 ?
O1 Mo1 O4 95.53(11) . 2 ?
O1 Mo1 O4 95.53(11) 2 . ?
O1 Mo1 O4 103.78(11) . . ?
O4 Mo1 O4 148.60(14) 2 . ?
O1 Mo1 O9 163.82(10) 2 . ?
O1 Mo1 O9 89.83(11) . . ?
O4 Mo1 O9 83.49(9) 2 . ?
O4 Mo1 O9 72.21(9) . . ?
O1 Mo1 O9 89.83(11) 2 2 ?
O1 Mo1 O9 163.82(10) . 2 ?
O4 Mo1 O9 72.21(9) 2 2 ?
O4 Mo1 O9 83.49(9) . 2 ?
O9 Mo1 O9 78.52(11) . 2 ?
O2 Mo2 O5 102.50(13) . . ?
O2 Mo2 O7 100.60(11) . . ?
O5 Mo2 O7 104.62(12) . . ?
O2 Mo2 O6 99.88(11) . . ?
O5 Mo2 O6 99.68(10) . . ?
O7 Mo2 O6 143.77(11) . . ?
O2 Mo2 O10 167.26(10) . . ?
O5 Mo2 O10 88.88(11) . . ?
O7 Mo2 O10 70.59(9) . . ?
O6 Mo2 O10 83.60(10) . . ?
O2 Mo2 O12 81.49(11) . 2 ?
O5 Mo2 O12 175.55(11) . 2 ?
O7 Mo2 O12 76.34(9) . 2 ?
O6 Mo2 O12 77.54(7) . 2 ?
O10 Mo2 O12 87.36(8) . 2 ?
O3 Mo3 O8 104.52(13) . . ?
O3 Mo3 O4 94.40(11) . 2 ?
O8 Mo3 O4 102.00(11) . 2 ?
O3 Mo3 O7 100.28(11) . . ?
O8 Mo3 O7 95.08(11) . . ?
O4 Mo3 O7 153.91(9) 2 . ?
O3 Mo3 O10 95.51(11) . . ?
O8 Mo3 O10 158.09(11) . . ?
O4 Mo3 O10 84.95(9) 2 . ?
O7 Mo3 O10 72.33(9) . . ?
O3 Mo3 O9 162.28(10) . 2 ?
O8 Mo3 O9 89.10(11) . 2 ?
O4 Mo3 O9 71.36(9) 2 2 ?
O7 Mo3 O9 89.53(9) . 2 ?
O10 Mo3 O9 73.30(8) . 2 ?
O11 Ag1 O12 152.49(8) . 4_545 ?
O11 Ag1 O1 113.75(8) . . ?
O12 Ag1 O1 91.70(8) 4_545 . ?
O11 P1 O12 112.77(13) . . ?
O11 P1 O9 109.67(13) . . ?
O12 P1 O9 108.02(13) . . ?
O11 P1 O10 109.72(14) . . ?
O12 P1 O10 107.15(13) . . ?
O9 P1 O10 109.43(13) . . ?
Mo1 O1 Ag1 102.99(11) . . ?
Mo1 O4 Mo3 123.22(12) . 2 ?
Mo2 O6 Mo2 152.77(19) . 2 ?
Mo2 O7 Mo3 121.68(12) . . ?
P1 O9 Mo1 126.33(13) . . ?
P1 O9 Mo3 131.18(13) . 2 ?
Mo1 O9 Mo3 93.21(8) . 2 ?
P1 O10 Mo3 128.10(13) . . ?
P1 O10 Mo2 135.66(13) . . ?
Mo3 O10 Mo2 94.91(8) . . ?
P1 O11 Ag1 113.03(13) . . ?
P1 O12 Ag1 122.44(13) . 4 ?
P1 O12 Mo2 120.10(12) . 2 ?
Ag1 O12 Mo2 91.49(8) 4 2 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 C1 N1 112.8(4) . . ?
C2 C1 H1D 109.0 . . ?
N1 C1 H1D 109.0 . . ?
C2 C1 H1E 109.0 . . ?
N1 C1 H1E 109.0 . . ?
H1D C1 H1E 107.8 . . ?
C1 C2 N2 118.6(4) . . ?
C1 C2 H2D 107.7 . . ?
N2 C2 H2D 107.7 . . ?
C1 C2 H2E 107.7 . . ?
N2 C2 H2E 107.7 . . ?
H2D C2 H2E 107.1 . . ?
H1WA O1W H1WB 109(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.104
