# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1531322'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H10 Ag2 Mo4 N4 O13'
_chemical_formula_weight         969.68

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8358(8)
_cell_length_b                   10.7665(9)
_cell_length_c                   11.2441(9)
_cell_angle_alpha                116.8470(10)
_cell_angle_beta                 91.7280(10)
_cell_angle_gamma                113.1800(10)
_cell_volume                     944.71(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2740
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      28.28

_exptl_crystal_description       clavate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.402
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.682
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6966
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4688
_reflns_number_gt                3828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+7.4623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4688
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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_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
Ag2 Ag 0.19997(7) -0.65820(7) 0.86643(6) 0.03591(14) Uani 1 1 d . . . . .
Mo2 Mo 0.33524(7) -1.09920(7) 0.19551(5) 0.02640(13) Uani 1 1 d . . . . .
Mo1 Mo 0.58277(6) -0.64470(6) 0.77538(5) 0.01957(12) Uani 1 1 d . . . . .
Ag1 Ag 0.46582(6) 0.26979(7) 1.09182(6) 0.03343(14) Uani 1 1 d . . . . .
Mo4 Mo 0.40322(6) -0.73883(7) 0.47197(6) 0.02642(13) Uani 1 1 d . . . . .
Mo3 Mo 0.30770(6) -1.07057(8) 0.52154(6) 0.03647(17) Uani 1 1 d . . . . .
O9 O 0.2703(6) -0.6790(6) 0.5264(5) 0.0352(11) Uani 1 1 d . . . . .
O8 O 0.3728(5) -0.8615(6) 0.6064(5) 0.0328(11) Uani 1 1 d . . . . .
N2 N 0.2900(6) -0.3790(6) 0.8048(6) 0.0249(11) Uani 1 1 d . . . . .
N3 N 0.2310(6) 0.1100(7) 0.9574(5) 0.0270(12) Uani 1 1 d . . . . .
C5 C -0.0907(7) -0.2727(8) 0.7648(7) 0.0286(14) Uani 1 1 d . . . . .
H5A H -0.1850 -0.2825 0.7234 0.034 Uiso 1 1 calc R U . . .
H5B H -0.1090 -0.2984 0.8370 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0280(6) -0.1113(6) 0.8252(5) 0.0142(10) Uani 1 1 d . . . . .
O7 O 0.4586(7) -0.6780(8) 0.3587(5) 0.0521(16) Uani 1 1 d . . . . .
O6 O 0.4142(6) -0.9906(7) 0.1210(6) 0.0416(13) Uani 1 1 d . . . . .
O5 O 0.5549(5) -0.7799(5) 0.8493(4) 0.0247(9) Uani 1 1 d . . . . .
O4 O 0.3117(6) -1.1873(6) 0.3448(5) 0.0356(12) Uani 1 1 d . . . . .
C4 C -0.0464(8) -0.3880(8) 0.6558(7) 0.0296(14) Uani 1 1 d . . . . .
H4A H -0.1368 -0.4879 0.6017 0.035 Uiso 1 1 calc R U . . .
H4B H -0.0077 -0.3500 0.5943 0.035 Uiso 1 1 calc R U . . .
O3 O 0.2788(6) -0.9583(7) 0.3441(6) 0.0576(18) Uani 1 1 d . . . . .
O2 O 0.5824(5) -0.6204(6) 0.6153(4) 0.0274(10) Uani 1 1 d . . . . .
C3 C 0.0704(6) -0.4113(6) 0.7158(6) 0.0162(11) Uani 1 1 d . . . . .
N1 N 0.1752(6) -0.4978(6) 0.8135(5) 0.0245(11) Uani 1 1 d . . . . .
O1 O 0.4338(8) -1.0926(7) 0.6185(6) 0.0612(18) Uani 1 1 d . . . . .
C7 C 0.1527(7) -0.0340(8) 0.9298(7) 0.0274(13) Uani 1 1 d . . . . .
H7A H 0.1795 -0.0772 0.9762 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0458(7) -0.5135(8) 0.7598(7) 0.0288(14) Uani 1 1 d . . . . .
H2A H -0.0502 -0.5855 0.7530 0.035 Uiso 1 1 calc R U . . .
C1 C 0.2246(7) -0.3304(8) 0.7460(7) 0.0262(13) Uani 1 1 d . . . . .
H1A H 0.2763 -0.2509 0.7272 0.031 Uiso 1 1 calc R U . . .
O10 O 0.7643(5) -0.5045(6) 0.8677(5) 0.0319(11) Uani 1 1 d . . . . .
O11 O 0.4732(5) -0.5578(6) 0.8527(5) 0.0314(11) Uani 1 1 d . . . . .
N4 N 0.1527(6) 0.1293(7) 0.8686(5) 0.0264(11) Uani 1 1 d . . . . .
C8 C 0.0320(7) -0.0050(8) 0.7912(7) 0.0268(13) Uani 1 1 d . . . . .
H8A H -0.0411 -0.0246 0.7221 0.032 Uiso 1 1 calc R U . . .
O13 O 0.1560(6) -1.2291(6) 0.0911(5) 0.0379(12) Uani 1 1 d . . . . .
O12 O 0.1303(7) -1.1604(8) 0.5364(7) 0.076(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 N1 2.155(5) . ?
Ag2 N4 2.160(6) 1_545 ?
Ag2 O11 2.511(5) . ?
Mo2 O6 1.698(6) . ?
Mo2 O13 1.701(5) . ?
Mo2 O5 1.915(4) 2_636 ?
Mo2 O3 1.958(5) . ?
Mo2 O4 2.250(4) . ?
Mo2 O1 2.433(6) 2_636 ?
Mo1 O10 1.702(5) . ?
Mo1 O11 1.705(4) . ?
Mo1 O5 1.917(4) . ?
Mo1 O2 1.933(4) . ?
Mo1 O8 2.299(5) . ?
Mo1 O4 2.351(5) 2_636 ?
Ag1 N3 2.212(5) . ?
Ag1 N2 2.208(5) 2_657 ?
Mo4 O9 1.690(5) . ?
Mo4 O7 1.692(6) . ?
Mo4 O2 1.880(4) . ?
Mo4 O3 1.922(6) . ?
Mo4 O8 2.374(5) . ?
Mo3 O12 1.686(6) . ?
Mo3 O1 1.779(7) . ?
Mo3 O8 1.810(5) . ?
Mo3 O4 1.821(5) . ?
N2 C1 1.295(8) . ?
N2 N1 1.380(7) . ?
N2 Ag1 2.208(5) 2_657 ?
N3 C7 1.305(9) . ?
N3 N4 1.379(7) . ?
C5 C6 1.461(8) . ?
C5 C4 1.522(9) . ?
C6 C7 1.343(8) . ?
C6 C8 1.348(8) . ?
O5 Mo2 1.915(4) 2_636 ?
O4 Mo1 2.351(5) 2_636 ?
C4 C3 1.473(8) . ?
C3 C2 1.343(9) . ?
C3 C1 1.355(8) . ?
N1 C2 1.306(8) . ?
O1 Mo2 2.433(6) 2_636 ?
N4 C8 1.306(8) . ?
N4 Ag2 2.160(6) 1_565 ?

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
N1 Ag2 N4 160.8(2) . 1_545 ?
N1 Ag2 O11 89.59(18) . . ?
N4 Ag2 O11 103.70(18) 1_545 . ?
O6 Mo2 O13 104.2(3) . . ?
O6 Mo2 O5 99.7(2) . 2_636 ?
O13 Mo2 O5 104.2(2) . 2_636 ?
O6 Mo2 O3 100.9(3) . . ?
O13 Mo2 O3 97.4(2) . . ?
O5 Mo2 O3 145.4(2) 2_636 . ?
O6 Mo2 O4 160.0(2) . . ?
O13 Mo2 O4 95.7(2) . . ?
O5 Mo2 O4 74.68(17) 2_636 . ?
O3 Mo2 O4 76.5(3) . . ?
O6 Mo2 O1 83.9(3) . 2_636 ?
O13 Mo2 O1 168.7(2) . 2_636 ?
O5 Mo2 O1 81.8(2) 2_636 2_636 ?
O3 Mo2 O1 73.0(2) . 2_636 ?
O4 Mo2 O1 76.3(2) . 2_636 ?
O10 Mo1 O11 103.4(2) . . ?
O10 Mo1 O5 99.9(2) . . ?
O11 Mo1 O5 100.7(2) . . ?
O10 Mo1 O2 98.0(2) . . ?
O11 Mo1 O2 100.6(2) . . ?
O5 Mo1 O2 148.1(2) . . ?
O10 Mo1 O8 163.9(2) . . ?
O11 Mo1 O8 91.9(2) . . ?
O5 Mo1 O8 82.01(18) . . ?
O2 Mo1 O8 73.78(18) . . ?
O10 Mo1 O4 87.4(2) . 2_636 ?
O11 Mo1 O4 168.2(2) . 2_636 ?
O5 Mo1 O4 72.23(17) . 2_636 ?
O2 Mo1 O4 82.49(18) . 2_636 ?
O8 Mo1 O4 77.97(18) . 2_636 ?
N3 Ag1 N2 165.8(2) . 2_657 ?
O9 Mo4 O7 105.0(3) . . ?
O9 Mo4 O2 109.9(2) . . ?
O7 Mo4 O2 102.5(2) . . ?
O9 Mo4 O3 101.9(2) . . ?
O7 Mo4 O3 99.2(3) . . ?
O2 Mo4 O3 134.9(3) . . ?
O9 Mo4 O8 92.1(2) . . ?
O7 Mo4 O8 162.7(2) . . ?
O2 Mo4 O8 72.85(18) . . ?
O3 Mo4 O8 74.8(3) . . ?
O12 Mo3 O1 107.4(4) . . ?
O12 Mo3 O8 110.1(3) . . ?
O1 Mo3 O8 104.4(2) . . ?
O12 Mo3 O4 107.3(3) . . ?
O1 Mo3 O4 102.9(3) . . ?
O8 Mo3 O4 123.5(2) . . ?
Mo3 O8 Mo1 134.9(2) . . ?
Mo3 O8 Mo4 119.4(2) . . ?
Mo1 O8 Mo4 89.82(18) . . ?
C1 N2 N1 107.0(5) . . ?
C1 N2 Ag1 127.7(5) . 2_657 ?
N1 N2 Ag1 124.3(4) . 2_657 ?
C7 N3 N4 107.0(5) . . ?
C7 N3 Ag1 124.3(4) . . ?
N4 N3 Ag1 127.6(4) . . ?
C6 C5 C4 112.0(5) . . ?
C7 C6 C8 104.9(5) . . ?
C7 C6 C5 128.1(6) . . ?
C8 C6 C5 127.0(5) . . ?
Mo2 O5 Mo1 119.1(2) 2_636 . ?
Mo3 O4 Mo2 121.9(3) . . ?
Mo3 O4 Mo1 138.7(2) . 2_636 ?
Mo2 O4 Mo1 91.73(16) . 2_636 ?
C3 C4 C5 112.6(5) . . ?
Mo4 O3 Mo2 127.4(3) . . ?
Mo4 O2 Mo1 119.9(2) . . ?
C2 C3 C1 104.7(5) . . ?
C2 C3 C4 126.8(6) . . ?
C1 C3 C4 128.4(6) . . ?
C2 N1 N2 106.8(5) . . ?
C2 N1 Ag2 125.3(5) . . ?
N2 N1 Ag2 126.9(4) . . ?
Mo3 O1 Mo2 131.5(3) . 2_636 ?
N3 C7 C6 110.7(6) . . ?
N1 C2 C3 110.7(6) . . ?
N2 C1 C3 110.7(6) . . ?
Mo1 O11 Ag2 134.2(3) . . ?
C8 N4 N3 106.6(5) . . ?
C8 N4 Ag2 124.8(4) . 1_565 ?
N3 N4 Ag2 128.3(4) . 1_565 ?
N4 C8 C6 110.8(6) . . ?

_refine_diff_density_max         2.190
_refine_diff_density_min         -2.489
_refine_diff_density_rms         0.187

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1531321'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H16 Cr0 Cu Mo4 N4 O13'
_chemical_formula_weight         859.58

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.224(6)
_cell_length_b                   10.388(7)
_cell_length_c                   12.836(9)
_cell_angle_alpha                84.460(14)
_cell_angle_beta                 80.618(15)
_cell_angle_gamma                68.544(12)
_cell_volume                     1006.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    631
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      25.00

_exptl_crystal_description       clavate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_F_000             818
_exptl_transmission_factor_min   0.515
_exptl_transmission_factor_max   0.588
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3942
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             3551
_reflns_number_gt                1938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3344
_refine_ls_number_parameters     283
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.42096(16) 0.51661(13) 0.37406(11) 0.0153(3) Uani 1 1 d . . . . .
Cu1 Cu -0.6409(3) 0.8690(2) 0.68007(16) 0.0254(5) Uani 1 1 d . . . . .
O1 O 0.0245(12) 0.6223(10) 0.4592(8) 0.018(2) Uani 1 1 d . U . . .
C1 C -0.094(2) 1.0830(17) 0.8633(13) 0.026(4) Uani 1 1 d . . . . .
N1 N 0.1486(19) 0.9300(17) 0.7853(11) 0.033(4) Uani 1 1 d . . . . .
Mo2 Mo -0.24820(16) 0.77709(12) 0.49552(11) 0.0139(3) Uani 1 1 d . . . . .
O2 O -0.2745(13) 0.6223(10) 0.4438(8) 0.019(2) Uani 1 1 d . . . . .
Mo4 Mo -0.01907(16) 0.50706(13) 0.36760(11) 0.0145(3) Uani 1 1 d . . . . .
C2 C -0.094(2) 0.9570(16) 0.8996(12) 0.020(4) Uani 1 1 d . . . . .
N2 N 0.0544(19) 1.0659(15) 0.7983(12) 0.032(4) Uani 1 1 d . . . . .
Mo3 Mo -0.85349(16) 0.76322(13) 0.50139(11) 0.0154(3) Uani 1 1 d . . . . .
O3 O -0.4478(13) 0.8573(10) 0.5666(8) 0.020(2) Uani 1 1 d . U . . .
N3 N -0.4810(17) 0.8379(14) 0.7848(11) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.056(2) 0.8637(17) 0.8479(13) 0.025(4) Uani 1 1 d . . . . .
N4 N -0.4316(19) 0.7181(15) 0.8430(11) 0.029(3) Uani 1 1 d . . . . .
O4 O -0.8490(12) 0.8361(11) 0.3804(9) 0.024(3) Uani 1 1 d . . . . .
C4 C 0.121(3) 0.7067(19) 0.8596(15) 0.042(5) Uani 1 1 d . . . . .
H4A H 0.0358 0.6791 0.9078 0.063 Uiso 1 1 calc R U . . .
H4B H 0.1348 0.6687 0.7920 0.063 Uiso 1 1 calc R U . . .
H4C H 0.2316 0.6731 0.8865 0.063 Uiso 1 1 calc R U . . .
O5 O -0.4332(14) 0.6300(10) 0.2708(9) 0.023(3) Uani 1 1 d . . . . .
C5 C -0.218(2) 1.2246(18) 0.8887(16) 0.037(5) Uani 1 1 d . . . . .
H5A H -0.3183 1.2190 0.9366 0.055 Uiso 1 1 calc R U . . .
H5B H -0.1600 1.2720 0.9211 0.055 Uiso 1 1 calc R U . . .
H5C H -0.2568 1.2744 0.8250 0.055 Uiso 1 1 calc R U . . .
O6 O -0.1658(12) 0.3987(10) 0.3611(7) 0.013(2) Uani 1 1 d . U . . .
C6 C -0.236(2) 0.9192(17) 0.9689(13) 0.023(4) Uani 1 1 d . . . . .
H6A H -0.1844 0.8536 1.0242 0.028 Uiso 1 1 calc R U . . .
H6B H -0.3213 1.0014 1.0024 0.028 Uiso 1 1 calc R U . . .
O7 O -0.7725(13) 0.8521(10) 0.5717(7) 0.017(2) Uiso 1 1 d . . . . .
C7 C -0.328(2) 0.8573(15) 0.9092(13) 0.023(4) Uani 1 1 d . . . . .
O8 O -0.0234(13) 0.5935(10) 0.2515(8) 0.022(3) Uani 1 1 d . . . . .
C8 C -0.336(2) 0.7254(17) 0.9159(13) 0.026(4) Uani 1 1 d . . . . .
O9 O -0.2499(13) 0.8751(10) 0.3826(8) 0.016(2) Uani 1 1 d . . . . .
C9 C -0.418(2) 0.9228(16) 0.8231(13) 0.022(4) Uani 1 1 d . . . . .
O10 O -0.0927(13) 0.8395(10) 0.5553(8) 0.018(2) Uiso 1 1 d . . . . .
C10 C -0.260(3) 0.606(2) 0.9881(16) 0.047(6) Uani 1 1 d . . . . .
H10A H -0.1960 0.6304 1.0343 0.071 Uiso 1 1 calc R U . . .
H10B H -0.3530 0.5809 1.0292 0.071 Uiso 1 1 calc R U . . .
H10C H -0.1811 0.5290 0.9475 0.071 Uiso 1 1 calc R U . . .
O11 O -0.4724(13) 0.3930(10) 0.3251(9) 0.022(3) Uani 1 1 d . . . . .
C11 C -0.462(2) 1.0683(18) 0.7817(14) 0.037(5) Uani 1 1 d . . . . .
H11A H -0.4058 1.1140 0.8177 0.056 Uiso 1 1 calc R U . . .
H11B H -0.4203 1.0694 0.7073 0.056 Uiso 1 1 calc R U . . .
H11C H -0.5871 1.1154 0.7933 0.056 Uiso 1 1 calc R U . . .
O12 O -0.6211(13) 0.6029(10) 0.4713(8) 0.017(2) Uiso 1 1 d . . . . .
O15 O 0.1823(13) 0.3735(11) 0.3606(9) 0.024(3) Uani 1 1 d . 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 O5 1.676(10) . ?
Mo1 O11 1.692(11) . ?
Mo1 O12 1.881(10) . ?
Mo1 O6 1.994(9) . ?
Mo1 O2 2.229(11) . ?
Mo1 O12 2.244(10) 2_466 ?
Cu1 O3 1.948(10) . ?
Cu1 N1 1.956(14) 1_455 ?
Cu1 O7 1.953(10) . ?
Cu1 N3 1.955(14) . ?
O1 Mo4 1.914(11) . ?
O1 Mo3 2.202(11) 1_655 ?
O1 Mo2 2.236(9) . ?
O1 Mo4 2.487(10) 2_566 ?
C1 N2 1.32(2) . ?
C1 C2 1.35(2) . ?
C1 C5 1.48(2) . ?
N1 C3 1.33(2) . ?
N1 N2 1.35(2) . ?
N1 Cu1 1.956(14) 1_655 ?
Mo2 O9 1.687(10) . ?
Mo2 O3 1.697(10) . ?
Mo2 O2 1.892(11) . ?
Mo2 O10 1.915(11) . ?
Mo2 O15 2.302(11) 2_566 ?
Mo2 Mo4 3.183(2) . ?
Mo2 Mo3 3.209(3) 1_655 ?
O2 Mo4 2.126(10) . ?
Mo4 O8 1.663(10) . ?
Mo4 O15 1.724(10) . ?
Mo4 O6 1.943(10) . ?
Mo4 O1 2.487(10) 2_566 ?
C2 C3 1.37(2) . ?
C2 C6 1.49(2) . ?
Mo3 O4 1.662(11) . ?
Mo3 O7 1.708(10) . ?
Mo3 O10 1.870(10) 1_455 ?
Mo3 O12 2.033(10) . ?
Mo3 O1 2.202(11) 1_455 ?
Mo3 O6 2.300(9) 2_466 ?
Mo3 Mo2 3.209(3) 1_455 ?
N3 C9 1.34(2) . ?
N3 N4 1.350(18) . ?
C3 C4 1.52(2) . ?
N4 C8 1.34(2) . ?
O6 Mo3 2.301(9) 2_466 ?
C6 C7 1.49(2) . ?
C7 C8 1.39(2) . ?
C7 C9 1.41(2) . ?
C8 C10 1.48(2) . ?
C9 C11 1.48(2) . ?
O10 Mo3 1.870(10) 1_655 ?
O12 Mo1 2.244(10) 2_466 ?
O15 Mo2 2.302(11) 2_566 ?

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
O5 Mo1 O11 101.8(5) . . ?
O5 Mo1 O12 104.9(5) . . ?
O11 Mo1 O12 103.3(5) . . ?
O5 Mo1 O6 103.8(4) . . ?
O11 Mo1 O6 92.0(4) . . ?
O12 Mo1 O6 143.7(4) . . ?
O5 Mo1 O2 87.7(5) . . ?
O11 Mo1 O2 161.7(4) . . ?
O12 Mo1 O2 89.1(4) . . ?
O6 Mo1 O2 70.4(4) . . ?
O5 Mo1 O12 166.4(5) . 2_466 ?
O11 Mo1 O12 91.7(5) . 2_466 ?
O12 Mo1 O12 73.2(4) . 2_466 ?
O6 Mo1 O12 73.6(4) . 2_466 ?
O2 Mo1 O12 78.9(4) . 2_466 ?
O3 Cu1 N1 165.7(6) . 1_455 ?
O3 Cu1 O7 86.8(4) . . ?
N1 Cu1 O7 93.2(5) 1_455 . ?
O3 Cu1 N3 90.2(5) . . ?
N1 Cu1 N3 93.1(6) 1_455 . ?
O7 Cu1 N3 166.2(5) . . ?
Mo4 O1 Mo3 155.4(6) . 1_655 ?
Mo4 O1 Mo2 99.8(4) . . ?
Mo3 O1 Mo2 92.6(4) 1_655 . ?
Mo4 O1 Mo4 102.4(4) . 2_566 ?
Mo3 O1 Mo4 97.6(4) 1_655 2_566 ?
Mo2 O1 Mo4 94.9(4) . 2_566 ?
N2 C1 C2 108.1(15) . . ?
N2 C1 C5 119.9(17) . . ?
C2 C1 C5 131.9(17) . . ?
C3 N1 N2 105.2(14) . . ?
C3 N1 Cu1 133.4(13) . 1_655 ?
N2 N1 Cu1 121.1(12) . 1_655 ?
O9 Mo2 O3 104.3(5) . . ?
O9 Mo2 O2 99.6(5) . . ?
O3 Mo2 O2 103.3(5) . . ?
O9 Mo2 O10 95.6(5) . . ?
O3 Mo2 O10 103.4(5) . . ?
O2 Mo2 O10 144.7(4) . . ?
O9 Mo2 O1 97.6(4) . . ?
O3 Mo2 O1 158.1(4) . . ?
O2 Mo2 O1 74.0(4) . . ?
O10 Mo2 O1 72.6(4) . . ?
O9 Mo2 O15 167.9(4) . 2_566 ?
O3 Mo2 O15 87.2(4) . 2_566 ?
O2 Mo2 O15 81.2(4) . 2_566 ?
O10 Mo2 O15 77.6(4) . 2_566 ?
O1 Mo2 O15 70.9(4) . 2_566 ?
O9 Mo2 Mo4 90.0(3) . . ?
O3 Mo2 Mo4 143.3(4) . . ?
O2 Mo2 Mo4 40.3(3) . . ?
O10 Mo2 Mo4 108.7(3) . . ?
O1 Mo2 Mo4 36.3(3) . . ?
O15 Mo2 Mo4 82.8(3) 2_566 . ?
O9 Mo2 Mo3 88.2(3) . 1_655 ?
O3 Mo2 Mo3 134.9(4) . 1_655 ?
O2 Mo2 Mo3 117.2(3) . 1_655 ?
O10 Mo2 Mo3 31.6(3) . 1_655 ?
O1 Mo2 Mo3 43.3(3) . 1_655 ?
O15 Mo2 Mo3 80.8(3) 2_566 1_655 ?
Mo4 Mo2 Mo3 78.00(5) . 1_655 ?
Mo2 O2 Mo4 104.6(5) . . ?
Mo2 O2 Mo1 153.9(5) . . ?
Mo4 O2 Mo1 96.8(4) . . ?
O8 Mo4 O15 106.6(5) . . ?
O8 Mo4 O1 103.7(5) . . ?
O15 Mo4 O1 98.5(5) . . ?
O8 Mo4 O6 103.9(5) . . ?
O15 Mo4 O6 98.3(5) . . ?
O1 Mo4 O6 141.9(4) . . ?
O8 Mo4 O2 99.7(4) . . ?
O15 Mo4 O2 153.6(5) . . ?
O1 Mo4 O2 76.2(4) . . ?
O6 Mo4 O2 73.6(4) . . ?
O8 Mo4 O1 177.7(4) . 2_566 ?
O15 Mo4 O1 74.9(4) . 2_566 ?
O1 Mo4 O1 77.6(4) . 2_566 ?
O6 Mo4 O1 74.1(4) . 2_566 ?
O2 Mo4 O1 78.7(3) . 2_566 ?
O8 Mo4 Mo2 93.6(4) . . ?
O15 Mo4 Mo2 141.3(4) . . ?
O1 Mo4 Mo2 43.8(3) . . ?
O6 Mo4 Mo2 108.7(3) . . ?
O2 Mo4 Mo2 35.1(3) . . ?
O1 Mo4 Mo2 86.1(2) 2_566 . ?
C1 C2 C3 105.6(14) . . ?
C1 C2 C6 129.2(15) . . ?
C3 C2 C6 124.6(14) . . ?
C1 N2 N1 110.7(14) . . ?
O4 Mo3 O7 104.6(5) . . ?
O4 Mo3 O10 102.0(4) . 1_455 ?
O7 Mo3 O10 99.2(5) . 1_455 ?
O4 Mo3 O12 95.9(4) . . ?
O7 Mo3 O12 95.2(5) . . ?
O10 Mo3 O12 153.3(4) 1_455 . ?
O4 Mo3 O1 92.7(5) . 1_455 ?
O7 Mo3 O1 162.5(4) . 1_455 ?
O10 Mo3 O1 74.2(4) 1_455 1_455 ?
O12 Mo3 O1 85.5(4) . 1_455 ?
O4 Mo3 O6 162.0(5) . 2_466 ?
O7 Mo3 O6 89.8(4) . 2_466 ?
O10 Mo3 O6 85.9(4) 1_455 2_466 ?
O12 Mo3 O6 71.7(4) . 2_466 ?
O1 Mo3 O6 73.8(4) 1_455 2_466 ?
O4 Mo3 Mo2 90.0(3) . 1_455 ?
O7 Mo3 Mo2 131.6(3) . 1_455 ?
O10 Mo3 Mo2 32.5(3) 1_455 1_455 ?
O12 Mo3 Mo2 129.5(3) . 1_455 ?
O1 Mo3 Mo2 44.1(2) 1_455 1_455 ?
O6 Mo3 Mo2 88.3(2) 2_466 1_455 ?
Mo2 O3 Cu1 154.4(6) . . ?
C9 N3 N4 106.9(13) . . ?
C9 N3 Cu1 131.7(11) . . ?
N4 N3 Cu1 121.0(11) . . ?
N1 C3 C2 110.3(15) . . ?
N1 C3 C4 122.1(16) . . ?
C2 C3 C4 127.6(15) . . ?
C8 N4 N3 110.3(15) . . ?
Mo4 O6 Mo1 111.7(5) . . ?
Mo4 O6 Mo3 112.4(4) . 2_466 ?
Mo1 O6 Mo3 104.6(4) . 2_466 ?
C7 C6 C2 112.4(14) . . ?
Mo3 O7 Cu1 153.9(6) . . ?
C8 C7 C9 104.1(15) . . ?
C8 C7 C6 130.7(15) . . ?
C9 C7 C6 124.9(14) . . ?
N4 C8 C7 108.4(15) . . ?
N4 C8 C10 121.4(16) . . ?
C7 C8 C10 130.2(16) . . ?
N3 C9 C7 110.1(13) . . ?
N3 C9 C11 120.5(14) . . ?
C7 C9 C11 129.1(15) . . ?
Mo3 O10 Mo2 115.9(5) 1_655 . ?
Mo1 O12 Mo3 147.8(5) . . ?
Mo1 O12 Mo1 106.8(4) . 2_466 ?
Mo3 O12 Mo1 105.3(4) . 2_466 ?
Mo4 O15 Mo2 119.2(5) . 2_566 ?

_refine_diff_density_max         2.238
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.300

####################################################################### 
# 
# 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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 1531323'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 Ag Mo4 N4 O13'
_chemical_formula_weight         813.79

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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.1653(5)
_cell_length_b                   12.4265(6)
_cell_length_c                   12.5934(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.9570(10)
_cell_angle_gamma                90
_cell_volume                     1566.83(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8783
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.31

_exptl_crystal_description       black
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.441
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.420
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10966
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3913
_reflns_number_gt                3604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+9.2664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00490(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3913
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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_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 -0.04475(3) 0.12971(3) 0.30673(3) 0.01590(9) Uani 1 1 d . . . . .
Ag1 Ag -0.46404(4) 0.03297(5) 0.14005(3) 0.04716(14) Uani 1 1 d . . . . .
O1 O -0.3839(3) 0.0712(3) 0.3200(2) 0.0245(6) Uani 1 1 d . . . . .
N1 N -0.3222(4) -0.0724(3) 0.0677(3) 0.0291(8) Uani 1 1 d . . . . .
C1 C -0.2078(5) -0.1179(4) 0.1059(4) 0.0331(10) Uani 1 1 d . . . . .
H1A H -0.1667 -0.1163 0.1778 0.040 Uiso 1 1 calc R U . . .
Mo2 Mo -0.23994(3) -0.00442(3) 0.67893(3) 0.01627(9) Uani 1 1 d . . . . .
O2 O -0.1321(3) 0.1423(2) 0.4371(2) 0.0156(5) Uani 1 1 d . . . . .
N2 N -0.3481(3) -0.0938(3) -0.0417(3) 0.0243(7) Uani 1 1 d . . . . .
C2 C -0.2489(4) -0.1510(4) -0.0634(3) 0.0248(8) Uani 1 1 d . . . . .
H2A H -0.2416 -0.1769 -0.1315 0.030 Uiso 1 1 calc R U . . .
O5 O -0.3129(3) 0.0601(3) 0.7728(2) 0.0269(6) Uani 1 1 d . . . . .
Mo3 Mo -0.00070(3) -0.12562(2) 0.43307(2) 0.01318(8) Uani 1 1 d . . . . .
O3 O -0.1075(3) 0.1391(2) 0.6603(2) 0.0192(5) Uani 1 1 d . . . . .
N3 N -0.1578(3) -0.1674(3) 0.0268(3) 0.0233(7) Uani 1 1 d . . . . .
Mo4 Mo -0.28272(3) -0.00016(3) 0.41782(3) 0.01489(9) Uani 1 1 d . . . . .
O4 O -0.0988(3) -0.0464(2) 0.5486(2) 0.0153(5) Uani 1 1 d . . . . .
C3 C -0.0272(4) -0.2201(4) 0.0346(5) 0.0331(11) Uani 1 1 d . . . . .
H3A H -0.0287 -0.2702 -0.0247 0.040 Uiso 1 1 calc R U . . .
H3B H -0.0068 -0.2600 0.1017 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0774(4) -0.1351(3) 0.0307(4) 0.0229(8) Uani 1 1 d . . . . .
H4A H 0.0559 -0.0951 -0.0362 0.027 Uiso 1 1 calc R U . . .
H4B H 0.0779 -0.0851 0.0899 0.027 Uiso 1 1 calc R U . . .
O6 O -0.1742(3) 0.1486(3) 0.2034(2) 0.0272(7) Uani 1 1 d . . . . .
N4 N 0.2115(3) -0.1847(3) 0.0381(3) 0.0260(8) Uani 1 1 d . . . . .
H4C H 0.2205 -0.2534 0.0438 0.031 Uiso 1 1 calc R U . . .
H4D H 0.2803 -0.1447 0.0368 0.031 Uiso 1 1 calc R U . . .
O7 O -0.0823(3) -0.2445(2) 0.4282(2) 0.0220(6) Uani 1 1 d . . . . .
O8 O 0.0383(3) 0.2484(3) 0.3227(3) 0.0296(7) Uani 1 1 d . . . . .
O9 O -0.3288(3) 0.0562(2) 0.5454(2) 0.0198(6) Uani 1 1 d . . . . .
O10 O -0.3500(3) -0.1253(2) 0.4142(3) 0.0249(6) Uani 1 1 d . . . . .
O11 O -0.0705(3) -0.0457(2) 0.7644(2) 0.0202(6) Uani 1 1 d . . . . .
O13 O -0.1327(3) -0.0372(2) 0.3404(2) 0.0160(5) Uani 1 1 d . . . . .
O14 O -0.3101(3) -0.1298(3) 0.6684(3) 0.0259(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O8 1.694(3) . ?
Mo1 O6 1.699(3) . ?
Mo1 O11 1.905(3) 3_556 ?
Mo1 O2 2.004(3) . ?
Mo1 O13 2.327(3) . ?
Mo1 O4 2.367(3) 3_556 ?
Ag1 N2 2.221(4) 3_455 ?
Ag1 N1 2.253(4) . ?
Ag1 O1 2.320(3) . ?
O1 Mo4 1.710(3) . ?
N1 C1 1.308(6) . ?
N1 N2 1.384(5) . ?
C1 N3 1.343(6) . ?
Mo2 O5 1.701(3) . ?
Mo2 O14 1.709(3) . ?
Mo2 O9 1.920(3) . ?
Mo2 O11 1.936(3) . ?
Mo2 O3 2.271(3) . ?
Mo2 O4 2.416(3) . ?
O2 Mo3 1.943(3) 3_556 ?
O2 Mo4 2.326(3) . ?
N2 C2 1.301(6) . ?
N2 Ag1 2.221(4) 3_455 ?
C2 N3 1.351(5) . ?
Mo3 O7 1.690(3) . ?
Mo3 O3 1.751(3) 3_556 ?
Mo3 O2 1.943(3) 3_556 ?
Mo3 O13 1.956(3) . ?
Mo3 O4 2.141(3) . ?
Mo3 O4 2.359(3) 3_556 ?
O3 Mo3 1.751(3) 3_556 ?
N3 C3 1.468(5) . ?
Mo4 O10 1.697(3) . ?
Mo4 O9 1.885(3) . ?
Mo4 O13 2.001(3) . ?
Mo4 O4 2.339(3) . ?
O4 Mo3 2.359(3) 3_556 ?
O4 Mo1 2.366(3) 3_556 ?
C3 C4 1.506(6) . ?
C4 N4 1.484(5) . ?
O11 Mo1 1.905(3) 3_556 ?

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
O8 Mo1 O6 105.94(16) . . ?
O8 Mo1 O11 101.48(15) . 3_556 ?
O6 Mo1 O11 99.98(14) . 3_556 ?
O8 Mo1 O2 96.71(14) . . ?
O6 Mo1 O2 102.85(13) . . ?
O11 Mo1 O2 145.51(11) 3_556 . ?
O8 Mo1 O13 162.53(13) . . ?
O6 Mo1 O13 89.52(13) . . ?
O11 Mo1 O13 83.33(11) 3_556 . ?
O2 Mo1 O13 71.43(10) . . ?
O8 Mo1 O4 93.51(13) . 3_556 ?
O6 Mo1 O4 160.50(13) . 3_556 ?
O11 Mo1 O4 76.97(10) 3_556 3_556 ?
O2 Mo1 O4 72.86(10) . 3_556 ?
O13 Mo1 O4 71.03(9) . 3_556 ?
N2 Ag1 N1 121.40(13) 3_455 . ?
N2 Ag1 O1 126.70(12) 3_455 . ?
N1 Ag1 O1 111.86(12) . . ?
Mo4 O1 Ag1 131.57(17) . . ?
C1 N1 N2 106.7(4) . . ?
C1 N1 Ag1 133.9(3) . . ?
N2 N1 Ag1 119.3(3) . . ?
N1 C1 N3 110.6(4) . . ?
O5 Mo2 O14 104.92(16) . . ?
O5 Mo2 O9 103.15(14) . . ?
O14 Mo2 O9 99.36(14) . . ?
O5 Mo2 O11 101.05(13) . . ?
O14 Mo2 O11 96.95(14) . . ?
O9 Mo2 O11 146.08(12) . . ?
O5 Mo2 O3 92.23(13) . . ?
O14 Mo2 O3 162.71(13) . . ?
O9 Mo2 O3 78.40(11) . . ?
O11 Mo2 O3 77.25(11) . . ?
O5 Mo2 O4 162.79(13) . . ?
O14 Mo2 O4 92.25(12) . . ?
O9 Mo2 O4 74.61(10) . . ?
O11 Mo2 O4 75.22(10) . . ?
O3 Mo2 O4 70.56(9) . . ?
Mo3 O2 Mo1 109.83(12) 3_556 . ?
Mo3 O2 Mo4 110.84(12) 3_556 . ?
Mo1 O2 Mo4 103.41(11) . . ?
C2 N2 N1 107.0(3) . . ?
C2 N2 Ag1 133.8(3) . 3_455 ?
N1 N2 Ag1 119.2(3) . 3_455 ?
N2 C2 N3 110.4(4) . . ?
O7 Mo3 O3 104.66(14) . 3_556 ?
O7 Mo3 O2 101.69(13) . 3_556 ?
O3 Mo3 O2 97.39(12) 3_556 3_556 ?
O7 Mo3 O13 100.80(13) . . ?
O3 Mo3 O13 95.70(12) 3_556 . ?
O2 Mo3 O13 150.11(11) 3_556 . ?
O7 Mo3 O4 98.22(12) . . ?
O3 Mo3 O4 157.05(12) 3_556 . ?
O2 Mo3 O4 79.33(10) 3_556 . ?
O13 Mo3 O4 78.18(10) . . ?
O7 Mo3 O4 174.29(12) . 3_556 ?
O3 Mo3 O4 81.01(11) 3_556 3_556 ?
O2 Mo3 O4 77.92(10) 3_556 3_556 ?
O13 Mo3 O4 77.75(10) . 3_556 ?
O4 Mo3 O4 76.09(11) . 3_556 ?
Mo3 O3 Mo2 116.52(14) 3_556 . ?
C1 N3 C2 105.2(4) . . ?
C1 N3 C3 127.4(4) . . ?
C2 N3 C3 127.2(4) . . ?
O10 Mo4 O1 105.47(15) . . ?
O10 Mo4 O9 101.82(14) . . ?
O1 Mo4 O9 102.39(13) . . ?
O10 Mo4 O13 96.52(13) . . ?
O1 Mo4 O13 100.52(13) . . ?
O9 Mo4 O13 145.47(11) . . ?
O10 Mo4 O2 162.88(12) . . ?
O1 Mo4 O2 89.07(12) . . ?
O9 Mo4 O2 83.36(11) . . ?
O13 Mo4 O2 71.50(10) . . ?
O10 Mo4 O4 93.59(12) . . ?
O1 Mo4 O4 160.49(13) . . ?
O9 Mo4 O4 77.12(10) . . ?
O13 Mo4 O4 72.72(10) . . ?
O2 Mo4 O4 71.46(9) . . ?
Mo3 O4 Mo4 92.50(9) . . ?
Mo3 O4 Mo3 103.91(11) . 3_556 ?
Mo4 O4 Mo3 97.07(10) . 3_556 ?
Mo3 O4 Mo1 91.39(9) . 3_556 ?
Mo4 O4 Mo1 163.91(13) . 3_556 ?
Mo3 O4 Mo1 97.13(9) 3_556 3_556 ?
Mo3 O4 Mo2 164.18(13) . . ?
Mo4 O4 Mo2 85.95(9) . . ?
Mo3 O4 Mo2 91.89(9) 3_556 . ?
Mo1 O4 Mo2 86.06(8) 3_556 . ?
N3 C3 C4 108.7(4) . . ?
N4 C4 C3 110.7(3) . . ?
Mo4 O9 Mo2 116.89(14) . . ?
Mo1 O11 Mo2 116.35(13) 3_556 . ?
Mo3 O13 Mo4 109.93(12) . . ?
Mo3 O13 Mo1 111.34(11) . . ?
Mo4 O13 Mo1 103.46(12) . . ?

_refine_diff_density_max         2.958
_refine_diff_density_min         -2.785
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1531320'
_audit_update_record             
;
2017-03-20 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 Cr0 Cu3 K2 Mo8 N8 O31'
_chemical_formula_weight         1756.63

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4612(7)
_cell_length_b                   10.5659(11)
_cell_length_c                   10.7372(9)
_cell_angle_alpha                100.957(2)
_cell_angle_beta                 102.211(2)
_cell_angle_gamma                100.545(2)
_cell_volume                     895.82(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3273
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      28.31

_exptl_crystal_description       clavate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             829
_exptl_absorpt_coefficient_mu    4.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker P4'
_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            6666
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4454
_reflns_number_gt                3833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0668P)²+8.4945P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4454
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.32379(7) 0.43609(5) 0.01213(5) 0.00911(13) Uani 1 1 d . . .
O1 O -0.3925(6) 0.5854(5) 0.1063(4) 0.0120(9) Uani 1 1 d . . .
N1 N 0.1278(7) 0.6548(6) 0.4438(6) 0.0155(11) Uani 1 1 d . . .
O15 O 0.0259(6) 0.3770(5) 0.3504(4) 0.0154(9) Uani 1 1 d . . .
C1 C 0.1762(9) 0.7843(7) 0.4913(7) 0.0186(14) Uani 1 1 d . . .
H1A H 0.1732 0.8287 0.5740 0.022 Uiso 1 1 calc R . .
O2 O -0.4451(6) 0.7016(5) 0.3156(5) 0.0148(9) Uani 1 1 d . . .
N2 N 0.1572(8) 0.6294(6) 0.3215(6) 0.0168(11) Uani 1 1 d . . .
N3 N 0.2306(8) 0.8429(6) 0.4017(6) 0.0181(12) Uani 1 1 d . . .
Mo3 Mo -0.44399(7) 0.51919(5) 0.28218(5) 0.00969(13) Uani 1 1 d . . .
O3 O -0.6037(6) 0.7449(5) 0.0614(4) 0.0154(9) Uani 1 1 d . . .
C2 C 0.2165(9) 0.7433(7) 0.2984(7) 0.0191(14) Uani 1 1 d . . .
H2A H 0.2449 0.7540 0.2213 0.023 Uiso 1 1 calc R . .
Mo4 Mo -0.33235(7) 0.80114(6) 0.20113(6) 0.01584(15) Uani 1 1 d . . .
O4 O -0.3682(8) 0.9479(5) 0.2750(5) 0.0276(12) Uani 1 1 d . . .
C3 C 0.2954(10) 0.9853(7) 0.4143(8) 0.0218(15) Uani 1 1 d . . .
H3A H 0.3616 0.9956 0.3517 0.026 Uiso 1 1 calc R . .
H3B H 0.3677 1.0242 0.5016 0.026 Uiso 1 1 calc R . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0131(2) Uani 1 2 d S . .
O5 O -0.3071(7) 0.8272(5) 0.0355(5) 0.0203(11) Uani 1 1 d . . .
C4 C 0.1588(11) 1.0596(8) 0.3910(9) 0.0289(17) Uani 1 1 d . . .
H4A H 0.0900 1.0263 0.3018 0.035 Uiso 1 1 calc R . .
H4B H 0.0889 1.0477 0.4507 0.035 Uiso 1 1 calc R . .
Cu1 Cu 0.13632(10) 0.44276(8) 0.22835(8) 0.01420(18) Uani 1 1 d . . .
O6 O -0.5522(6) 0.6329(4) -0.1459(4) 0.0127(9) Uani 1 1 d . . .
N4 N 0.2404(9) 1.2048(6) 0.4139(7) 0.0256(14) Uani 1 1 d . . .
H4C H 0.3470 1.2307 0.4362 0.031 Uiso 1 1 calc R . .
H4D H 0.1802 1.2614 0.4048 0.031 Uiso 1 1 calc R . .
O14 O -0.5000 1.0000 0.0000 0.0207(15) Uani 1 2 d S . .
O8 O -0.7042(6) 0.5048(5) 0.1293(4) 0.0133(9) Uani 1 1 d . . .
O9 O -0.7407(7) 0.8081(5) -0.1860(6) 0.0261(12) Uani 1 1 d . . .
O10 O -0.2525(6) 0.5294(5) 0.3793(5) 0.0209(11) Uani 1 1 d . . .
O11 O -0.1331(7) 0.8072(6) 0.2780(6) 0.0325(14) Uani 1 1 d . . .
O12 O -0.1261(6) 0.4536(6) 0.0984(5) 0.0215(11) Uani 1 1 d . . .
O7 O -0.4301(8) 0.8520(6) -0.2229(6) 0.0278(12) Uani 1 1 d . . .
O13 O -0.5826(6) 0.4483(5) 0.3587(5) 0.0182(10) Uani 1 1 d . . .
Mo2 Mo -0.53652(7) 0.83044(5) -0.10727(5) 0.01231(14) Uani 1 1 d . . .
K1 K 0.1002(2) 0.12638(19) 0.01880(18) 0.0289(4) Uani 1 1 d . . .
O16 O 0.1124(8) 0.2602(6) 0.1315(7) 0.0361(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O12 1.690(5) . ?
Mo1 O8 1.792(4) 2_465 ?
Mo1 O3 1.857(5) 2_465 ?
Mo1 O1 1.957(4) . ?
Mo1 O6 2.109(5) 2_465 ?
Mo1 O1 2.414(5) 2_465 ?
O1 Mo4 2.228(5) . ?
O1 Mo3 2.233(4) . ?
O1 Mo1 2.414(5) 2_465 ?
N1 C1 1.320(9) . ?
N1 N2 1.373(7) . ?
N1 Cu2 2.052(6) . ?
O15 Cu1 1.924(5) . ?
O15 Cu2 1.943(5) . ?
C1 N3 1.353(9) . ?
O2 Mo3 1.894(5) . ?
O2 Mo4 2.037(5) . ?
N2 C2 1.307(9) . ?
N2 Cu1 1.992(6) . ?
N3 C2 1.344(9) . ?
N3 C3 1.474(9) . ?
Mo3 O10 1.704(5) . ?
Mo3 O13 1.713(5) . ?
Mo3 O6 1.948(4) 2_465 ?
Mo3 O8 2.413(5) . ?
O3 Mo1 1.857(5) 2_465 ?
O3 Mo2 2.300(5) . ?
O3 Mo4 2.362(5) . ?
Mo4 O11 1.697(6) . ?
Mo4 O4 1.712(5) . ?
Mo4 O5 1.900(5) . ?
Mo4 K1 3.4813(19) 2_565 ?
C3 C4 1.517(11) . ?
Cu2 O15 1.943(5) 2_566 ?
Cu2 N1 2.052(6) 2_566 ?
Cu2 O10 2.359(5) . ?
Cu2 O10 2.359(5) 2_566 ?
O5 K1 1.967(5) 2_565 ?
O5 Mo2 2.214(5) . ?
C4 N4 1.512(10) . ?
Cu1 O16 1.962(6) . ?
Cu1 O8 1.982(5) 1_655 ?
Cu1 O12 2.394(5) . ?
Cu1 K1 3.579(2) . ?
O6 Mo3 1.948(4) 2_465 ?
O6 Mo2 2.022(4) . ?
O6 Mo1 2.109(5) 2_465 ?
O14 Mo2 1.8693(6) . ?
O14 Mo2 1.8693(6) 2_475 ?
O8 Mo1 1.792(4) 2_465 ?
O8 Cu1 1.982(5) 1_455 ?
O9 Mo2 1.707(6) . ?
O7 Mo2 1.706(5) . ?
O7 K1 3.104(7) 2_565 ?
Mo2 K1 3.5318(19) 2_565 ?
K1 O16 1.648(6) . ?
K1 O5 1.967(5) 2_565 ?
K1 K1 2.795(4) 2 ?
K1 O7 3.104(7) 2_565 ?
K1 Mo4 3.4813(19) 2_565 ?
K1 Mo2 3.5318(19) 2_565 ?

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
O12 Mo1 O8 102.6(2) . 2_465 ?
O12 Mo1 O3 103.6(2) . 2_465 ?
O8 Mo1 O3 100.4(2) 2_465 2_465 ?
O12 Mo1 O1 103.4(2) . . ?
O8 Mo1 O1 99.7(2) 2_465 . ?
O3 Mo1 O1 141.6(2) 2_465 . ?
O12 Mo1 O6 98.5(2) . 2_465 ?
O8 Mo1 O6 158.8(2) 2_465 2_465 ?
O3 Mo1 O6 77.04(19) 2_465 2_465 ?
O1 Mo1 O6 72.42(18) . 2_465 ?
O12 Mo1 O1 178.6(2) . 2_465 ?
O8 Mo1 O1 78.23(18) 2_465 2_465 ?
O3 Mo1 O1 77.33(19) 2_465 2_465 ?
O1 Mo1 O1 75.3(2) . 2_465 ?
O6 Mo1 O1 80.66(17) 2_465 2_465 ?
Mo1 O1 Mo4 148.0(2) . . ?
Mo1 O1 Mo3 103.28(19) . . ?
Mo4 O1 Mo3 95.07(17) . . ?
Mo1 O1 Mo1 104.7(2) . 2_465 ?
Mo4 O1 Mo1 98.17(16) . 2_465 ?
Mo3 O1 Mo1 98.20(17) . 2_465 ?
C1 N1 N2 106.7(6) . . ?
C1 N1 Cu2 135.0(5) . . ?
N2 N1 Cu2 117.7(4) . . ?
Cu1 O15 Cu2 120.0(2) . . ?
N1 C1 N3 109.9(6) . . ?
Mo3 O2 Mo4 113.6(2) . . ?
C2 N2 N1 107.5(6) . . ?
C2 N2 Cu1 132.6(5) . . ?
N1 N2 Cu1 119.3(4) . . ?
C2 N3 C1 105.5(6) . . ?
C2 N3 C3 126.7(6) . . ?
C1 N3 C3 127.8(6) . . ?
O10 Mo3 O13 105.3(2) . . ?
O10 Mo3 O2 99.2(2) . . ?
O13 Mo3 O2 105.8(2) . . ?
O10 Mo3 O6 97.2(2) . 2_465 ?
O13 Mo3 O6 100.8(2) . 2_465 ?
O2 Mo3 O6 143.6(2) . 2_465 ?
O10 Mo3 O1 104.5(2) . . ?
O13 Mo3 O1 149.7(2) . . ?
O2 Mo3 O1 74.62(18) . . ?
O6 Mo3 O1 69.86(18) 2_465 . ?
O10 Mo3 O8 175.1(2) . . ?
O13 Mo3 O8 79.1(2) . . ?
O2 Mo3 O8 81.30(18) . . ?
O6 Mo3 O8 79.81(18) 2_465 . ?
O1 Mo3 O8 70.87(16) . . ?
Mo1 O3 Mo2 103.7(2) 2_465 . ?
Mo1 O3 Mo4 112.0(2) 2_465 . ?
Mo2 O3 Mo4 97.08(19) . . ?
N2 C2 N3 110.4(6) . . ?
O11 Mo4 O4 104.2(3) . . ?
O11 Mo4 O5 100.8(3) . . ?
O4 Mo4 O5 103.5(2) . . ?
O11 Mo4 O2 97.4(3) . . ?
O4 Mo4 O2 91.9(2) . . ?
O5 Mo4 O2 152.3(2) . . ?
O11 Mo4 O1 94.8(2) . . ?
O4 Mo4 O1 156.8(3) . . ?
O5 Mo4 O1 85.6(2) . . ?
O2 Mo4 O1 72.14(18) . . ?
O11 Mo4 O3 166.0(3) . . ?
O4 Mo4 O3 89.6(2) . . ?
O5 Mo4 O3 74.0(2) . . ?
O2 Mo4 O3 83.33(18) . . ?
O1 Mo4 O3 72.12(16) . . ?
O11 Mo4 K1 74.7(2) . 2_565 ?
O4 Mo4 K1 106.5(2) . 2_565 ?
O5 Mo4 K1 26.32(16) . 2_565 ?
O2 Mo4 K1 161.12(14) . 2_565 ?
O1 Mo4 K1 91.16(12) . 2_565 ?
O3 Mo4 K1 100.22(12) . 2_565 ?
N3 C3 C4 112.8(6) . . ?
O15 Cu2 O15 180.0(2) . 2_566 ?
O15 Cu2 N1 89.7(2) . . ?
O15 Cu2 N1 90.3(2) 2_566 . ?
O15 Cu2 N1 90.3(2) . 2_566 ?
O15 Cu2 N1 89.7(2) 2_566 2_566 ?
N1 Cu2 N1 180.000(1) . 2_566 ?
O15 Cu2 O10 92.54(19) . . ?
O15 Cu2 O10 87.46(19) 2_566 . ?
N1 Cu2 O10 89.8(2) . . ?
N1 Cu2 O10 90.2(2) 2_566 . ?
O15 Cu2 O10 87.46(19) . 2_566 ?
O15 Cu2 O10 92.54(19) 2_566 2_566 ?
N1 Cu2 O10 90.2(2) . 2_566 ?
N1 Cu2 O10 89.8(2) 2_566 2_566 ?
O10 Cu2 O10 180.000(1) . 2_566 ?
Mo4 O5 K1 128.3(3) . 2_565 ?
Mo4 O5 Mo2 116.1(2) . . ?
K1 O5 Mo2 115.1(2) 2_565 . ?
N4 C4 C3 107.9(7) . . ?
O15 Cu1 O16 89.9(3) . . ?
O15 Cu1 O8 166.9(2) . 1_655 ?
O16 Cu1 O8 89.1(2) . 1_655 ?
O15 Cu1 N2 91.1(2) . . ?
O16 Cu1 N2 178.2(3) . . ?
O8 Cu1 N2 90.2(2) 1_655 . ?
O15 Cu1 O12 89.64(19) . . ?
O16 Cu1 O12 91.7(2) . . ?
O8 Cu1 O12 103.42(19) 1_655 . ?
N2 Cu1 O12 86.9(2) . . ?
O15 Cu1 K1 96.47(15) . . ?
O16 Cu1 K1 6.9(2) . . ?
O8 Cu1 K1 83.29(14) 1_655 . ?
N2 Cu1 K1 171.51(17) . . ?
O12 Cu1 K1 89.33(14) . . ?
Mo3 O6 Mo2 143.4(2) 2_465 . ?
Mo3 O6 Mo1 108.3(2) 2_465 2_465 ?
Mo2 O6 Mo1 105.07(19) . 2_465 ?
Mo2 O14 Mo2 180.00(4) . 2_475 ?
Mo1 O8 Cu1 146.6(3) 2_465 1_455 ?
Mo1 O8 Mo3 112.6(2) 2_465 . ?
Cu1 O8 Mo3 100.54(18) 1_455 . ?
Mo3 O10 Cu2 169.2(3) . . ?
Mo1 O12 Cu1 170.2(3) . . ?
Mo2 O7 K1 89.6(2) . 2_565 ?
O7 Mo2 O9 105.2(3) . . ?
O7 Mo2 O14 104.9(2) . . ?
O9 Mo2 O14 99.63(19) . . ?
O7 Mo2 O6 92.7(2) . . ?
O9 Mo2 O6 92.0(2) . . ?
O14 Mo2 O6 155.42(13) . . ?
O7 Mo2 O5 91.4(2) . . ?
O9 Mo2 O5 162.2(2) . . ?
O14 Mo2 O5 81.91(14) . . ?
O6 Mo2 O5 80.54(19) . . ?
O7 Mo2 O3 155.9(2) . . ?
O9 Mo2 O3 92.2(2) . . ?
O14 Mo2 O3 88.26(12) . . ?
O6 Mo2 O3 69.62(17) . . ?
O5 Mo2 O3 70.07(18) . . ?
O7 Mo2 K1 61.5(2) . 2_565 ?
O9 Mo2 K1 166.6(2) . 2_565 ?
O14 Mo2 K1 86.25(4) . 2_565 ?
O6 Mo2 K1 87.22(14) . 2_565 ?
O5 Mo2 K1 30.28(13) . 2_565 ?
O3 Mo2 K1 100.12(13) . 2_565 ?
O16 K1 O5 102.2(3) . 2_565 ?
O16 K1 K1 127.2(3) . 2 ?
O5 K1 K1 127.6(2) 2_565 2 ?
O16 K1 O7 77.2(3) . 2_565 ?
O5 K1 O7 63.21(19) 2_565 2_565 ?
K1 K1 O7 107.71(14) 2 2_565 ?
O16 K1 Mo4 111.3(2) . 2_565 ?
O5 K1 Mo4 25.35(15) 2_565 2_565 ?
K1 K1 Mo4 121.23(9) 2 2_565 ?
O7 K1 Mo4 88.53(11) 2_565 2_565 ?
O16 K1 Mo2 91.1(2) . 2_565 ?
O5 K1 Mo2 34.58(15) 2_565 2_565 ?
K1 K1 Mo2 118.72(10) 2 2_565 ?
O7 K1 Mo2 28.87(10) 2_565 2_565 ?
Mo4 K1 Mo2 59.77(3) 2_565 2_565 ?
O16 K1 Cu1 8.3(3) . . ?
O5 K1 Cu1 97.10(17) 2_565 . ?
K1 K1 Cu1 133.89(10) 2 . ?
O7 K1 Cu1 80.32(11) 2_565 . ?
Mo4 K1 Cu1 103.97(5) 2_565 . ?
Mo2 K1 Cu1 90.50(4) 2_565 . ?
K1 O16 Cu1 164.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.916
_refine_diff_density_min         -2.445
_refine_diff_density_rms         0.253
####################################################################### 
# 
# 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_compound-5
_database_code_depnum_ccdc_archive 'CCDC 1531324'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H12 Ag Cr0 Mo4 N4 O14'
_chemical_formula_weight         831.78

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'
Cr Cr 0.3209 0.6236 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.6207(3)
_cell_length_b                   18.0125(7)
_cell_length_c                   11.1084(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.5790(10)
_cell_angle_gamma                90
_cell_volume                     1653.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8797
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.36

_exptl_crystal_description       black
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.197
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11978
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4135
_reflns_number_gt                3886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+4.4676P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4135
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_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 0.20264(3) 0.49840(2) 0.58117(2) 0.01082(7) Uani 1 1 d . . . . .
Mo3 Mo -0.02234(3) 0.57141(2) 0.77625(3) 0.01710(7) Uani 1 1 d . . . . .
Mo4 Mo -0.03132(3) 0.66022(2) 0.51962(2) 0.01381(7) Uani 1 1 d . . . . .
O6 O 0.2380(3) 0.43143(16) 0.9794(2) 0.0257(6) Uani 1 1 d . . . . .
O7 O 0.0698(3) 0.73158(14) 0.4731(3) 0.0254(5) Uani 1 1 d . . . . .
O12 O 0.0724(3) 0.31912(15) 0.8326(2) 0.0260(5) Uani 1 1 d . . . . .
O11 O -0.2163(3) 0.60010(17) 0.7556(3) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.6841(4) 0.2857(2) 0.7028(4) 0.0284(8) Uani 1 1 d . . . . .
H3A H 0.7240 0.2435 0.7570 0.034 Uiso 1 1 calc R U . . .
H3B H 0.7770 0.3140 0.6963 0.034 Uiso 1 1 calc R U . . .
N3 N 0.5856(3) 0.33240(17) 0.7607(3) 0.0197(6) Uani 1 1 d . . . . .
O10 O -0.1068(3) 0.60246(13) 0.3682(2) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.3843(3) 0.37587(16) 0.8201(3) 0.0166(5) Uani 1 1 d . . . . .
O9 O 0.2099(3) 0.51288(13) 0.7519(2) 0.0157(4) Uani 1 1 d . . . . .
N4 N 0.5458(4) 0.3175(2) 0.4790(3) 0.0354(8) Uani 1 1 d . . . . .
H4C H 0.5709 0.3628 0.4998 0.043 Uiso 1 1 calc R U . . .
H4D H 0.4934 0.3067 0.4028 0.043 Uiso 1 1 calc R U . . .
O8 O -0.2154(3) 0.69774(15) 0.5180(2) 0.0263(6) Uani 1 1 d . . . . .
O5 O 0.2031(3) 0.59173(13) 0.5308(2) 0.0178(5) Uani 1 1 d . . . . .
O4 O -0.0669(3) 0.54303(12) 0.5735(2) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.4279(4) 0.32436(19) 0.7547(3) 0.0180(6) Uani 1 1 d . . . . .
H2A H 0.3603 0.2873 0.7102 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5932(5) 0.2577(2) 0.5744(4) 0.0293(8) Uani 1 1 d . . . . .
H4A H 0.6602 0.2220 0.5470 0.035 Uiso 1 1 calc R U . . .
H4B H 0.4965 0.2321 0.5799 0.035 Uiso 1 1 calc R U . . .
C1 C 0.6366(4) 0.3920(2) 0.8352(4) 0.0283(8) Uani 1 1 d . . . . .
H1A H 0.7414 0.4108 0.8568 0.034 Uiso 1 1 calc R U . . .
O3 O 0.0613(3) 0.65516(13) 0.6979(2) 0.0193(5) Uani 1 1 d . . . . .
N1 N 0.5179(4) 0.4198(2) 0.8730(3) 0.0284(7) Uani 1 1 d . . . . .
O1 O -0.0527(3) 0.46506(14) 0.7963(2) 0.0190(5) Uani 1 1 d . . . . .
O2 O 0.0799(4) 0.59505(16) 0.9261(2) 0.0306(6) Uani 1 1 d . . . . .
O13 O 0.3890(3) 0.46548(15) 0.5872(2) 0.0229(5) Uani 1 1 d . . . . .
Mo2 Mo 0.13684(3) 0.40856(2) 0.82743(2) 0.01436(7) Uani 1 1 d . . . . .
Ag1 Ag 0.47109(19) 0.54838(9) 0.90598(13) 0.0437(3) Uani 0.5 1 d . . P . .
Ag1' Ag 0.51323(19) 0.55036(8) 0.86865(15) 0.0631(5) Uani 0.5 1 d . . P . .
O1W O 0.4164(5) 0.66153(19) 0.7855(3) 0.0467(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O13 1.695(2) . ?
Mo1 O5 1.772(2) . ?
Mo1 O9 1.897(2) . ?
Mo1 O4 1.932(2) 3_566 ?
Mo1 O10 2.137(2) 3_566 ?
Mo1 O4 2.437(2) . ?
Mo3 O2 1.700(3) . ?
Mo3 O11 1.702(3) . ?
Mo3 O1 1.955(2) . ?
Mo3 O3 1.978(2) . ?
Mo3 O4 2.233(2) . ?
Mo3 O9 2.346(2) . ?
Mo3 Mo2 3.2195(4) . ?
Mo4 O7 1.714(3) . ?
Mo4 O8 1.720(3) . ?
Mo4 O3 1.914(2) . ?
Mo4 O10 1.926(2) . ?
Mo4 O4 2.239(2) . ?
Mo4 O5 2.341(2) . ?
O6 Mo2 1.714(2) . ?
O6 Ag1' 2.343(3) 3_667 ?
O6 Ag1 2.494(3) 3_667 ?
O12 Mo2 1.710(3) . ?
C3 N3 1.468(5) . ?
C3 C4 1.504(5) . ?
N3 C2 1.349(4) . ?
N3 C1 1.351(5) . ?
O10 Mo2 2.123(2) 3_566 ?
O10 Mo1 2.137(2) 3_566 ?
N2 C2 1.299(4) . ?
N2 N1 1.382(4) . ?
N2 Mo2 2.237(3) . ?
O9 Mo2 2.221(2) . ?
O9 Ag1 2.492(3) . ?
N4 C4 1.483(6) . ?
O4 Mo1 1.932(2) 3_566 ?
C1 N1 1.310(5) . ?
N1 Ag1' 2.353(4) . ?
N1 Ag1 2.398(4) . ?
N1 Ag1 2.497(4) 3_667 ?
O1 Mo2 1.872(2) . ?
Mo2 O10 2.123(2) 3_566 ?
Ag1 Ag1' 0.625(2) . ?
Ag1 O1W 2.410(4) . ?
Ag1 O6 2.494(3) 3_667 ?
Ag1 N1 2.497(4) 3_667 ?
Ag1 Ag1 2.656(3) 3_667 ?
Ag1 Ag1' 3.0424(18) 3_667 ?
Ag1' O1W 2.262(4) . ?
Ag1' O6 2.343(3) 3_667 ?
Ag1' Ag1 3.0424(18) 3_667 ?

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
O13 Mo1 O5 104.89(12) . . ?
O13 Mo1 O9 104.33(11) . . ?
O5 Mo1 O9 100.52(11) . . ?
O13 Mo1 O4 103.11(11) . 3_566 ?
O5 Mo1 O4 98.12(10) . 3_566 ?
O9 Mo1 O4 141.36(10) . 3_566 ?
O13 Mo1 O10 97.20(11) . 3_566 ?
O5 Mo1 O10 157.76(10) . 3_566 ?
O9 Mo1 O10 76.05(9) . 3_566 ?
O4 Mo1 O10 73.98(9) 3_566 3_566 ?
O13 Mo1 O4 178.75(10) . . ?
O5 Mo1 O4 76.36(9) . . ?
O9 Mo1 O4 75.45(9) . . ?
O4 Mo1 O4 76.52(9) 3_566 . ?
O10 Mo1 O4 81.56(8) 3_566 . ?
O2 Mo3 O11 105.68(14) . . ?
O2 Mo3 O1 100.53(12) . . ?
O11 Mo3 O1 98.88(13) . . ?
O2 Mo3 O3 95.02(13) . . ?
O11 Mo3 O3 100.19(13) . . ?
O1 Mo3 O3 151.07(10) . . ?
O2 Mo3 O4 159.47(12) . . ?
O11 Mo3 O4 93.11(11) . . ?
O1 Mo3 O4 84.29(9) . . ?
O3 Mo3 O4 73.15(9) . . ?
O2 Mo3 O9 90.26(12) . . ?
O11 Mo3 O9 163.55(12) . . ?
O1 Mo3 O9 73.69(9) . . ?
O3 Mo3 O9 82.05(9) . . ?
O4 Mo3 O9 71.80(8) . . ?
O2 Mo3 Mo2 88.84(10) . . ?
O11 Mo3 Mo2 130.78(11) . . ?
O1 Mo3 Mo2 31.92(7) . . ?
O3 Mo3 Mo2 125.60(7) . . ?
O4 Mo3 Mo2 84.93(6) . . ?
O9 Mo3 Mo2 43.62(6) . . ?
O7 Mo4 O8 104.44(13) . . ?
O7 Mo4 O3 104.46(12) . . ?
O8 Mo4 O3 98.11(12) . . ?
O7 Mo4 O10 102.47(11) . . ?
O8 Mo4 O10 97.01(11) . . ?
O3 Mo4 O10 144.57(10) . . ?
O7 Mo4 O4 155.25(11) . . ?
O8 Mo4 O4 100.19(11) . . ?
O3 Mo4 O4 74.16(9) . . ?
O10 Mo4 O4 71.73(9) . . ?
O7 Mo4 O5 84.58(11) . . ?
O8 Mo4 O5 170.98(11) . . ?
O3 Mo4 O5 79.68(10) . . ?
O10 Mo4 O5 80.40(9) . . ?
O4 Mo4 O5 70.79(8) . . ?
Mo2 O6 Ag1' 147.86(15) . 3_667 ?
Mo2 O6 Ag1 133.83(14) . 3_667 ?
Ag1' O6 Ag1 14.42(5) 3_667 3_667 ?
N3 C3 C4 113.4(3) . . ?
C2 N3 C1 105.3(3) . . ?
C2 N3 C3 128.1(3) . . ?
C1 N3 C3 126.6(3) . . ?
Mo4 O10 Mo2 148.92(12) . 3_566 ?
Mo4 O10 Mo1 106.81(10) . 3_566 ?
Mo2 O10 Mo1 104.27(10) 3_566 3_566 ?
C2 N2 N1 107.9(3) . . ?
C2 N2 Mo2 129.8(2) . . ?
N1 N2 Mo2 121.5(2) . . ?
Mo1 O9 Mo2 109.22(10) . . ?
Mo1 O9 Mo3 113.02(10) . . ?
Mo2 O9 Mo3 89.60(8) . . ?
Mo1 O9 Ag1 119.19(11) . . ?
Mo2 O9 Ag1 104.82(10) . . ?
Mo3 O9 Ag1 116.04(10) . . ?
Mo1 O5 Mo4 115.92(11) . . ?
Mo1 O4 Mo3 150.67(12) 3_566 . ?
Mo1 O4 Mo4 102.75(9) 3_566 . ?
Mo3 O4 Mo4 93.25(8) . . ?
Mo1 O4 Mo1 103.47(9) 3_566 . ?
Mo3 O4 Mo1 98.77(8) . . ?
Mo4 O4 Mo1 96.79(8) . . ?
N2 C2 N3 110.1(3) . . ?
N4 C4 C3 113.4(3) . . ?
N1 C1 N3 110.6(3) . . ?
Mo4 O3 Mo3 113.25(12) . . ?
C1 N1 N2 106.2(3) . . ?
C1 N1 Ag1' 112.6(3) . . ?
N2 N1 Ag1' 123.8(2) . . ?
C1 N1 Ag1 126.7(3) . . ?
N2 N1 Ag1 117.5(2) . . ?
Ag1' N1 Ag1 15.09(5) . . ?
C1 N1 Ag1 126.0(3) . 3_667 ?
N2 N1 Ag1 110.0(2) . 3_667 ?
Ag1' N1 Ag1 77.64(11) . 3_667 ?
Ag1 N1 Ag1 65.69(10) . 3_667 ?
Mo2 O1 Mo3 114.56(12) . . ?
O12 Mo2 O6 105.80(13) . . ?
O12 Mo2 O1 104.09(12) . . ?
O6 Mo2 O1 102.90(12) . . ?
O12 Mo2 O10 90.01(11) . 3_566 ?
O6 Mo2 O10 155.43(11) . 3_566 ?
O1 Mo2 O10 90.95(10) . 3_566 ?
O12 Mo2 O9 159.94(11) . . ?
O6 Mo2 O9 92.82(11) . . ?
O1 Mo2 O9 78.30(9) . . ?
O10 Mo2 O9 69.96(8) 3_566 . ?
O12 Mo2 N2 94.33(12) . . ?
O6 Mo2 N2 82.90(12) . . ?
O1 Mo2 N2 158.11(10) . . ?
O10 Mo2 N2 77.14(10) 3_566 . ?
O9 Mo2 N2 80.37(10) . . ?
O12 Mo2 Mo3 137.55(9) . . ?
O6 Mo2 Mo3 91.51(10) . . ?
O1 Mo2 Mo3 33.52(7) . . ?
O10 Mo2 Mo3 89.03(6) 3_566 . ?
O9 Mo2 Mo3 46.77(6) . . ?
N2 Mo2 Mo3 126.61(7) . . ?
Ag1' Ag1 N1 78.4(3) . . ?
Ag1' Ag1 O1W 69.0(3) . . ?
N1 Ag1 O1W 138.34(13) . . ?
Ag1' Ag1 O9 98.1(3) . . ?
N1 Ag1 O9 78.78(10) . . ?
O1W Ag1 O9 80.82(11) . . ?
Ag1' Ag1 O6 68.9(3) . 3_667 ?
N1 Ag1 O6 91.74(12) . 3_667 ?
O1W Ag1 O6 99.73(12) . 3_667 ?
O9 Ag1 O6 165.46(10) . 3_667 ?
Ag1' Ag1 N1 140.6(3) . 3_667 ?
N1 Ag1 N1 114.31(10) . 3_667 ?
O1W Ag1 N1 107.35(13) . 3_667 ?
O9 Ag1 N1 120.53(11) . 3_667 ?
O6 Ag1 N1 73.37(10) 3_667 3_667 ?
Ag1' Ag1 Ag1 123.0(3) . 3_667 ?
N1 Ag1 Ag1 58.95(11) . 3_667 ?
O1W Ag1 Ag1 162.70(12) . 3_667 ?
O9 Ag1 Ag1 107.57(10) . 3_667 ?
O6 Ag1 Ag1 76.02(10) 3_667 3_667 ?
N1 Ag1 Ag1 55.36(10) 3_667 3_667 ?
Ag1' Ag1 Ag1' 132.9(3) . 3_667 ?
N1 Ag1 Ag1' 65.86(9) . 3_667 ?
O1W Ag1 Ag1' 155.11(10) . 3_667 ?
O9 Ag1 Ag1' 103.57(7) . 3_667 ?
O6 Ag1 Ag1' 82.12(7) 3_667 3_667 ?
N1 Ag1 Ag1' 49.07(10) 3_667 3_667 ?
Ag1 Ag1 Ag1' 9.93(5) 3_667 3_667 ?
Ag1 Ag1' O1W 96.0(3) . . ?
Ag1 Ag1' O6 96.6(3) . 3_667 ?
O1W Ag1' O6 108.99(13) . 3_667 ?
Ag1 Ag1' N1 86.5(3) . . ?
O1W Ag1' N1 153.55(14) . . ?
O6 Ag1' N1 96.80(12) 3_667 . ?
Ag1 Ag1' Ag1 47.1(3) . 3_667 ?
O1W Ag1' Ag1 141.06(12) . 3_667 ?
O6 Ag1' Ag1 70.87(7) 3_667 3_667 ?
N1 Ag1' Ag1 53.29(9) . 3_667 ?
Ag1' O1W Ag1 14.96(6) . . ?

_refine_diff_density_max         1.222
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.127

