# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_111
_database_code_depnum_ccdc_archive 'CCDC 1540411'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_audit_creation_date             2017-03-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C6 H8 Ag N4), 0.5(As2 Mo18 O62)'
_chemical_formula_sum            'C18 H24 Ag3 As Mo9 N12 O31'
_chemical_formula_weight         2166.48
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   22.3450(9)
_cell_length_b                   22.3450(9)
_cell_length_c                   34.5488(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14939.1(16)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    8421
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.154
_cell_measurement_theta_min      2.413
_shelx_estimated_absorpt_T_max   0.526
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0634 before and 0.0359 after correction. The Ratio of minimum to maximum transmission is 0.8573. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38879
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3063
_reflns_number_total             4113
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.026
_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)+(0.0209P)²+159.0989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: O7(0.5) O7A(0.5) O8(0.5) O8A(0.5) O9(0.5) O9A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), N4(H4), C4(H4A), C5(H5), C6(H6)
;
_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
Ag1 Ag 0.79874(4) 0.6667 0.4167 0.0789(2) Uani 1 2 d S T P . .
N1 N 0.7855(3) 0.6347(3) 0.47520(16) 0.0745(16) Uani 1 1 d . . . . .
N2 N 0.7679(3) 0.5719(3) 0.4889(2) 0.099(2) Uani 1 1 d . . . . .
H2 H 0.7538 0.5357 0.4747 0.118 Uiso 1 1 calc R . . . .
C1 C 0.8050(4) 0.6740(4) 0.5067(2) 0.091(3) Uani 1 1 d . . . . .
H1 H 0.8208 0.7212 0.5066 0.109 Uiso 1 1 calc R . . . .
C2 C 0.7992(4) 0.6375(4) 0.5390(2) 0.103(3) Uani 1 1 d . . . . .
H2A H 0.8098 0.6538 0.5643 0.124 Uiso 1 1 calc R . . . .
C3 C 0.7749(5) 0.5725(4) 0.5267(3) 0.110(3) Uani 1 1 d . . . . .
H3 H 0.7648 0.5345 0.5422 0.132 Uiso 1 1 calc R . . . .
Ag2 Ag 1.02180(5) 0.35513(5) 0.4167 0.0855(3) Uani 1 2 d S T P . .
N3 N 1.0070(3) 0.3794(3) 0.47345(16) 0.0817(17) Uani 1 1 d . . . . .
N4 N 0.9592(3) 0.3951(4) 0.48395(17) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.9312 0.3982 0.4682 0.109 Uiso 1 1 calc R . . . .
C4 C 0.9603(5) 0.4054(6) 0.5218(2) 0.120(4) Uani 1 1 d . . . . .
H4A H 0.9319 0.4171 0.5355 0.144 Uiso 1 1 calc R . . . .
C5 C 1.0094(5) 0.3957(7) 0.5363(3) 0.146(5) Uani 1 1 d . . . . .
H5 H 1.0227 0.4001 0.5621 0.175 Uiso 1 1 calc R . . . .
C6 C 1.0366(5) 0.3783(6) 0.5063(2) 0.126(4) Uani 1 1 d . . . . .
H6 H 1.0713 0.3671 0.5085 0.152 Uiso 1 1 calc R . . . .
Mo1 Mo 0.80980(2) 0.50191(2) 0.39274(2) 0.04355(12) Uani 1 1 d . . . . .
Mo2 Mo 0.76890(2) 0.39034(2) 0.47850(2) 0.04319(11) Uani 1 1 d . . . . .
Mo3 Mo 0.83670(2) 0.36019(2) 0.38432(2) 0.03793(11) Uani 1 1 d . . . . .
As1 As 0.6667 0.3333 0.39181(2) 0.02569(15) Uani 1 3 d S T P . .
O1 O 0.71479(16) 0.30196(16) 0.50146(9) 0.0409(7) Uani 1 1 d . . . . .
O2 O 0.82996(18) 0.43080(19) 0.51265(10) 0.0544(9) Uani 1 1 d . . . . .
O3 O 0.78700(16) 0.46860(16) 0.44371(9) 0.0384(7) Uani 1 1 d . . . . .
O4 O 0.80890(15) 0.36285(15) 0.44287(9) 0.0384(7) Uani 1 1 d . . . . .
O5 O 0.91315(18) 0.3716(2) 0.39811(10) 0.0593(11) Uani 1 1 d . . . . .
O6 O 0.84539(18) 0.3612(2) 0.33257(10) 0.0651(12) Uani 1 1 d . . . . .
O7 O 0.7484(3) 0.3841(3) 0.38069(14) 0.0239(11) Uani 0.5 1 d . . . A 2
O7A O 0.6967(3) 0.4148(3) 0.37354(14) 0.0241(11) Uani 0.5 1 d . . . A 1
O11 O 0.6667 0.3333 0.44130(14) 0.0323(11) Uani 1 3 d S T P A .
O8 O 0.8731(3) 0.4633(3) 0.39584(16) 0.0278(12) Uani 0.5 1 d . . . A 2
O8A O 0.8342(3) 0.4393(3) 0.37733(16) 0.0316(13) Uani 0.5 1 d . . . A 1
O9 O 0.7290(3) 0.4991(3) 0.38749(17) 0.0279(13) Uani 0.5 1 d . . . A 2
O9A O 0.7424(3) 0.5373(3) 0.39127(17) 0.0290(14) Uani 0.5 1 d . . . A 1
O10 O 0.87380(19) 0.58133(17) 0.40057(11) 0.0583(10) 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
Ag1 N1 2.116(6) . ?
Ag1 N1 2.116(6) 11_565 ?
N1 N2 1.339(8) . ?
N1 C1 1.329(8) . ?
N2 H2 0.8600 . ?
N2 C3 1.315(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.350(11) . ?
C2 H2A 0.9300 . ?
C2 C3 1.340(10) . ?
C3 H3 0.9300 . ?
Ag2 N3 2.105(6) 10_545 ?
Ag2 N3 2.105(6) . ?
N3 N4 1.330(7) . ?
N3 C6 1.320(9) . ?
N4 H4 0.8600 . ?
N4 C4 1.326(9) . ?
C4 H4A 0.9300 . ?
C4 C5 1.317(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(12) . ?
C6 H6 0.9300 . ?
Mo1 O3 1.881(3) . ?
Mo1 O6 2.036(4) 33_545 ?
Mo1 O7 2.318(5) . ?
Mo1 O7A 2.387(5) . ?
Mo1 O8 1.996(5) . ?
Mo1 O8A 1.817(6) . ?
Mo1 O9 1.783(6) . ?
Mo1 O9A 2.023(6) . ?
Mo1 O10 1.652(3) . ?
Mo2 O1 1.898(3) . ?
Mo2 O1 2.046(3) 2_655 ?
Mo2 O2 1.684(3) . ?
Mo2 O3 1.990(3) . ?
Mo2 O4 1.800(3) . ?
Mo2 O11 2.363(3) . ?
Mo3 O4 2.126(3) . ?
Mo3 O5 1.666(3) . ?
Mo3 O6 1.798(4) . ?
Mo3 O7 2.290(5) . ?
Mo3 O7A 2.326(5) 3_665 ?
Mo3 O8 2.062(6) . ?
Mo3 O8A 1.813(6) . ?
Mo3 O9 1.798(6) 3_665 ?
Mo3 O9A 2.010(6) 3_665 ?
As1 O7 1.643(5) . ?
As1 O7 1.643(5) 2_655 ?
As1 O7 1.643(5) 3_665 ?
As1 O7A 1.714(5) . ?
As1 O7A 1.714(5) 2_655 ?
As1 O7A 1.714(5) 3_665 ?
As1 O11 1.710(5) . ?
O1 Mo2 2.046(3) 3_665 ?
O6 Mo1 2.036(4) 32 ?
O7A Mo3 2.326(5) 2_655 ?
O11 Mo2 2.363(3) 2_655 ?
O11 Mo2 2.363(3) 3_665 ?
O9 Mo3 1.798(6) 2_655 ?
O9A Mo3 2.010(6) 2_655 ?

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 Ag1 N1 176.7(3) . 11_565 ?
N2 N1 Ag1 127.6(4) . . ?
C1 N1 Ag1 128.0(5) . . ?
C1 N1 N2 103.3(6) . . ?
N1 N2 H2 124.1 . . ?
C3 N2 N1 111.7(6) . . ?
C3 N2 H2 124.1 . . ?
N1 C1 H1 124.0 . . ?
N1 C1 C2 112.1(7) . . ?
C2 C1 H1 124.0 . . ?
C1 C2 H2A 127.5 . . ?
C3 C2 C1 105.0(7) . . ?
C3 C2 H2A 127.5 . . ?
N2 C3 C2 107.9(8) . . ?
N2 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
N3 Ag2 N3 174.3(4) . 10_545 ?
N4 N3 Ag2 124.9(4) . . ?
C6 N3 Ag2 130.7(5) . . ?
C6 N3 N4 104.2(6) . . ?
N3 N4 H4 124.2 . . ?
C4 N4 N3 111.5(6) . . ?
C4 N4 H4 124.2 . . ?
N4 C4 H4A 126.5 . . ?
C5 C4 N4 107.0(8) . . ?
C5 C4 H4A 126.5 . . ?
C4 C5 H5 126.7 . . ?
C4 C5 C6 106.6(8) . . ?
C6 C5 H5 126.7 . . ?
N3 C6 C5 110.6(7) . . ?
N3 C6 H6 124.7 . . ?
C5 C6 H6 124.7 . . ?
O3 Mo1 O6 165.23(13) . 33_545 ?
O3 Mo1 O7 80.16(15) . . ?
O3 Mo1 O7A 88.31(16) . . ?
O3 Mo1 O8 83.60(18) . . ?
O3 Mo1 O9A 94.1(2) . . ?
O6 Mo1 O7 85.24(16) 33_545 . ?
O6 Mo1 O7A 79.08(16) 33_545 . ?
O8 Mo1 O6 93.6(2) . 33_545 ?
O8 Mo1 O7 70.3(2) . . ?
O8A Mo1 O3 95.5(2) . . ?
O8A Mo1 O6 75.7(2) . 33_545 ?
O8A Mo1 O7A 83.9(2) . . ?
O8A Mo1 O9A 149.7(3) . . ?
O9 Mo1 O3 90.7(2) . . ?
O9 Mo1 O6 86.0(2) . 33_545 ?
O9 Mo1 O7 85.9(3) . . ?
O9 Mo1 O8 156.1(3) . . ?
O9A Mo1 O6 88.3(2) . 33_545 ?
O9A Mo1 O7A 67.7(2) . . ?
O10 Mo1 O3 100.92(16) . . ?
O10 Mo1 O6 93.67(16) . 33_545 ?
O10 Mo1 O7 162.17(19) . . ?
O10 Mo1 O7A 156.42(18) . . ?
O10 Mo1 O8 92.0(2) . . ?
O10 Mo1 O8A 116.3(2) . . ?
O10 Mo1 O9 111.9(3) . . ?
O10 Mo1 O9A 89.9(2) . . ?
O1 Mo2 O1 85.70(19) . 2_655 ?
O1 Mo2 O3 155.58(13) . . ?
O1 Mo2 O11 74.05(12) . . ?
O1 Mo2 O11 71.63(11) 2_655 . ?
O2 Mo2 O1 100.92(16) . . ?
O2 Mo2 O1 96.63(15) . 2_655 ?
O2 Mo2 O3 101.37(16) . . ?
O2 Mo2 O4 104.77(16) . . ?
O2 Mo2 O11 167.33(16) . . ?
O3 Mo2 O1 81.98(13) . 2_655 ?
O3 Mo2 O11 82.07(11) . . ?
O4 Mo2 O1 157.87(13) . 2_655 ?
O4 Mo2 O1 95.59(14) . . ?
O4 Mo2 O3 88.24(13) . . ?
O4 Mo2 O11 87.43(13) . . ?
O4 Mo3 O7 75.39(15) . . ?
O4 Mo3 O7A 84.18(15) . 3_665 ?
O5 Mo3 O4 90.88(15) . . ?
O5 Mo3 O6 100.75(17) . . ?
O5 Mo3 O7 156.49(18) . . ?
O5 Mo3 O7A 158.5(2) . 3_665 ?
O5 Mo3 O8 88.4(2) . . ?
O5 Mo3 O8A 114.7(2) . . ?
O5 Mo3 O9 111.7(3) . 3_665 ?
O5 Mo3 O9A 89.8(2) . 3_665 ?
O6 Mo3 O4 167.82(13) . . ?
O6 Mo3 O7 92.44(17) . . ?
O6 Mo3 O7A 86.22(16) . 3_665 ?
O6 Mo3 O8 101.4(2) . . ?
O6 Mo3 O8A 84.9(2) . . ?
O6 Mo3 O9A 96.8(2) . 3_665 ?
O8 Mo3 O4 75.09(17) . . ?
O8 Mo3 O7 69.8(2) . . ?
O8A Mo3 O4 87.00(19) . . ?
O8A Mo3 O7A 86.0(2) . 3_665 ?
O8A Mo3 O9A 154.8(3) . 3_665 ?
O9 Mo3 O4 83.2(2) 3_665 . ?
O9 Mo3 O6 95.7(2) 3_665 . ?
O9 Mo3 O7 85.9(2) 3_665 . ?
O9 Mo3 O8 150.7(3) 3_665 . ?
O9A Mo3 O4 86.72(19) 3_665 . ?
O9A Mo3 O7A 69.1(2) 3_665 3_665 ?
O7 As1 O7 114.71(13) . 2_655 ?
O7 As1 O7 114.71(13) . 3_665 ?
O7 As1 O7 114.71(13) 3_665 2_655 ?
O7 As1 O11 103.52(17) 3_665 . ?
O7 As1 O11 103.52(17) 2_655 . ?
O7 As1 O11 103.52(17) . . ?
O7A As1 O7A 107.26(18) 3_665 2_655 ?
O7A As1 O7A 107.26(18) 2_655 . ?
O7A As1 O7A 107.26(18) 3_665 . ?
O11 As1 O7A 111.60(17) . 2_655 ?
O11 As1 O7A 111.60(17) . 3_665 ?
O11 As1 O7A 111.60(17) . . ?
Mo2 O1 Mo2 121.06(16) . 3_665 ?
Mo1 O3 Mo2 144.05(17) . . ?
Mo2 O4 Mo3 149.57(17) . . ?
Mo3 O6 Mo1 168.38(19) . 32 ?
Mo3 O7 Mo1 99.54(19) . . ?
As1 O7 Mo1 124.3(3) . . ?
As1 O7 Mo3 128.0(3) . . ?
Mo3 O7A Mo1 98.13(19) 2_655 . ?
As1 O7A Mo1 117.1(2) . . ?
As1 O7A Mo3 122.1(3) . 2_655 ?
Mo2 O11 Mo2 93.22(14) . 2_655 ?
Mo2 O11 Mo2 93.22(14) 3_665 . ?
Mo2 O11 Mo2 93.22(14) 3_665 2_655 ?
As1 O11 Mo2 122.96(10) . 2_655 ?
As1 O11 Mo2 122.96(10) . 3_665 ?
As1 O11 Mo2 122.96(10) . . ?
Mo1 O8 Mo3 120.2(3) . . ?
Mo3 O8A Mo1 151.6(3) . . ?
Mo1 O9 Mo3 167.5(4) . 2_655 ?
Mo3 O9A Mo1 124.0(3) 2_655 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.250 142.5 16.0 ?
2 0.000 0.000 0.750 142.5 19.5 ?
3 0.333 0.667 0.417 142.5 19.5 ?
4 0.333 0.667 0.917 142.5 16.0 ?
5 0.667 0.333 0.083 142.5 19.5 ?
6 0.667 0.333 0.583 142.5 16.0 ?

_platon_squeeze_details          ?
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 0.000 0.000 0.250 111 16 ' '
2 0.000 0.000 0.750 111 16 ' '
3 0.333 0.667 0.417 116 17 ' '
4 0.333 0.667 0.917 116 17 ' '
5 0.667 0.333 0.083 118 17 ' '
6 0.667 0.333 0.583 117 17 ' '

_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_cbw6207_0m
_database_code_depnum_ccdc_archive 'CCDC 1540410'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_audit_creation_date             2017-03-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(As2 Mo18 O62), 3(C6 H8 Cu N4)'
_chemical_formula_sum            'C18 H24 As Cu3 Mo9 N12 O31'
_chemical_formula_weight         2033.49
_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'
As As 0.0499 2.0058 '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'
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'

_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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   22.1967(8)
_cell_length_b                   22.1967(8)
_cell_length_c                   34.780(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14840.1(19)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.223
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            40949
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.541
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3053
_reflns_number_total             4088
_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 V8.18C (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.143
_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)+(0.0228P)²+303.8790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N1-C1 \\sim C2-C3 \\sim C1-C2
 with sigma of 0.001
3. Rigid bond restraints
 N3, N4, C4, C6, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, N2, C1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim C4 \\sim C6 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
5. Others
 Fixed Sof: O9(0.5) O9A(0.5) O10(0.5) O10A(0.5) O11(0.5) O11A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), N4(H4), C4(H4A), C5(H5), C6(H6)
;
_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 0.39454(3) 0.77000(3) 0.52312(2) 0.03526(14) Uani 1 1 d . . . . .
Mo2 Mo 0.50431(3) 0.81029(3) 0.60995(2) 0.03506(14) Uani 1 1 d . . . . .
Mo3 Mo 0.47672(3) 0.63788(3) 0.61457(2) 0.03152(13) Uani 1 1 d . . . . .
As1 As 0.3333 0.6667 0.60875(2) 0.01833(17) Uani 1 3 d S T P . .
O1 O 0.4342(2) 0.8313(2) 0.48891(13) 0.0461(11) Uani 1 1 d . . . . .
O2 O 0.4133(2) 0.6968(2) 0.49975(11) 0.0334(9) Uani 1 1 d . . . . .
O3 O 0.3639(2) 0.8102(2) 0.55769(11) 0.0317(8) Uani 1 1 d . . . . .
O4 O 0.4697(2) 0.7873(2) 0.55722(11) 0.0317(8) Uani 1 1 d . . . . .
O5 O 0.3333 0.6667 0.55925(17) 0.0238(12) Uani 1 3 d S T P A .
O6 O 0.5839(2) 0.8742(2) 0.60065(13) 0.0509(13) Uani 1 1 d . . . . .
O7 O 0.5141(2) 0.8176(3) 0.66621(12) 0.0566(15) Uani 1 1 d . . . . .
O8 O 0.5425(2) 0.6260(3) 0.60203(13) 0.0495(12) Uani 1 1 d . . . . .
O9 O 0.4996(4) 0.7277(4) 0.6138(2) 0.0270(16) Uani 0.5 1 d . . . A 2
O9A O 0.5390(4) 0.7419(4) 0.6076(2) 0.0221(15) Uani 0.5 1 d . . . A 1
O10 O 0.4157(4) 0.6962(3) 0.62531(19) 0.0233(14) Uani 0.5 1 d . . . A 1
O10A O 0.3645(3) 0.6143(3) 0.6215(2) 0.0245(15) Uani 0.5 1 d . . . A 2
O11 O 0.3954(4) 0.5594(4) 0.6213(2) 0.0281(16) Uani 0.5 1 d . . . A 1
O11A O 0.4091(4) 0.5339(4) 0.6057(2) 0.0275(16) Uani 0.5 1 d . . . A 2
Cu1 Cu 0.6667 0.80110(7) 0.5833 0.0597(4) Uani 1 2 d S T P . .
N1 N 0.6399(3) 0.7877(3) 0.53143(16) 0.0540(15) Uani 1 1 d D U . . .
N2 N 0.5761(4) 0.7654(4) 0.5175(2) 0.077(2) Uani 1 1 d . U . . .
H2 H 0.5397 0.7525 0.5315 0.093 Uiso 1 1 calc R . . . .
C1 C 0.6797(4) 0.8027(5) 0.49991(14) 0.0631(19) Uani 1 1 d D U . . .
H1 H 0.7275 0.8203 0.5003 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6416(3) 0.7891(5) 0.4678(2) 0.074(2) Uani 1 1 d D U . . .
H2A H 0.6577 0.7948 0.4426 0.089 Uiso 1 1 calc R . . . .
C3 C 0.5758(4) 0.7657(6) 0.4790(3) 0.087(3) Uani 1 1 d D U . . .
H3 H 0.5374 0.7524 0.4632 0.104 Uiso 1 1 calc R . . . .
Cu2 Cu 0.6667 0.65047(10) 0.5833 0.0978(6) Uani 1 2 d S T P . .
N3 N 0.6361(4) 0.6276(5) 0.5325(2) 0.0757(19) Uani 1 1 d . U . . .
N4 N 0.5713(4) 0.6044(5) 0.5201(2) 0.093(2) Uani 1 1 d . U . . .
H4 H 0.5373 0.5983 0.5346 0.112 Uiso 1 1 calc R . . . .
C4 C 0.6721(6) 0.6324(7) 0.5011(3) 0.096(3) Uani 1 1 d . U . . .
H4A H 0.7198 0.6493 0.5001 0.115 Uiso 1 1 calc R . . . .
C5 C 0.6275(7) 0.6083(7) 0.4704(3) 0.110(3) Uani 1 1 d . U . . .
H5 H 0.6393 0.6045 0.4452 0.131 Uiso 1 1 calc R . . . .
C6 C 0.5661(7) 0.5918(7) 0.4827(3) 0.110(3) Uani 1 1 d . U . . .
H6 H 0.5259 0.5743 0.4679 0.132 Uiso 1 1 calc R . . . .


_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 1.687(4) . ?
Mo1 O2 2.037(4) . ?
Mo1 O2 1.943(4) 2_665 ?
Mo1 O3 1.821(4) . ?
Mo1 O4 1.922(4) . ?
Mo1 O5 2.360(3) . ?
Mo2 O4 1.955(4) . ?
Mo2 O6 1.652(4) . ?
Mo2 O7 1.967(4) . ?
Mo2 O9 1.787(8) . ?
Mo2 O9A 2.018(8) . ?
Mo2 O10 2.364(7) . ?
Mo2 O10A 2.316(7) 2_665 ?
Mo2 O11 1.814(7) 2_665 ?
Mo2 O11A 2.011(8) 2_665 ?
Mo3 O3 2.084(4) 3_565 ?
Mo3 O7 1.837(4) 26_456 ?
Mo3 O8 1.667(4) . ?
Mo3 O9 1.795(8) . ?
Mo3 O9A 2.027(7) . ?
Mo3 O10 2.324(7) . ?
Mo3 O10A 2.289(7) . ?
Mo3 O11 1.790(7) . ?
Mo3 O11A 2.052(8) . ?
As1 O5 1.721(6) . ?
As1 O10 1.705(7) 2_665 ?
As1 O10 1.705(7) 3_565 ?
As1 O10 1.705(7) . ?
As1 O10A 1.681(7) . ?
As1 O10A 1.681(8) 2_665 ?
As1 O10A 1.681(8) 3_565 ?
O2 Mo1 1.943(4) 3_565 ?
O3 Mo3 2.084(4) 2_665 ?
O5 Mo1 2.360(3) 2_665 ?
O5 Mo1 2.360(3) 3_565 ?
O7 Mo3 1.837(4) 27_556 ?
O10A Mo2 2.316(6) 3_565 ?
O11 Mo2 1.814(7) 3_565 ?
O11A Mo2 2.011(8) 3_565 ?
Cu1 N1 1.877(6) 18_655 ?
Cu1 N1 1.877(6) . ?
N1 N2 1.337(9) . ?
N1 C1 1.341(5) . ?
N2 H2 0.8600 . ?
N2 C3 1.336(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.341(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.341(5) . ?
C3 H3 0.9300 . ?
Cu2 N3 1.870(7) . ?
Cu2 N3 1.870(7) 18_655 ?
N3 N4 1.333(10) . ?
N3 C4 1.326(11) . ?
N4 H4 0.8600 . ?
N4 C6 1.325(12) . ?
C4 H4A 0.9300 . ?
C4 C5 1.370(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.294(16) . ?
C6 H6 0.9300 . ?

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 O2 97.47(19) . . ?
O1 Mo1 O2 99.3(2) . 2_665 ?
O1 Mo1 O3 104.0(2) . . ?
O1 Mo1 O4 102.9(2) . . ?
O1 Mo1 O5 167.0(2) . . ?
O2 Mo1 O2 85.0(2) 2_665 . ?
O2 Mo1 O5 73.19(14) 2_665 . ?
O2 Mo1 O5 71.66(14) . . ?
O3 Mo1 O2 158.50(17) . . ?
O3 Mo1 O2 92.54(17) . 2_665 ?
O3 Mo1 O4 89.68(17) . . ?
O3 Mo1 O5 87.16(15) . . ?
O4 Mo1 O2 84.43(16) . . ?
O4 Mo1 O2 156.39(17) . 2_665 ?
O4 Mo1 O5 83.47(14) . . ?
O4 Mo2 O7 165.41(17) . . ?
O4 Mo2 O9A 90.8(2) . . ?
O4 Mo2 O10 85.7(2) . . ?
O4 Mo2 O10A 80.1(2) . 2_665 ?
O4 Mo2 O11A 82.3(2) . 2_665 ?
O6 Mo2 O4 98.8(2) . . ?
O6 Mo2 O7 95.6(2) . . ?
O6 Mo2 O9 112.6(3) . . ?
O6 Mo2 O9A 89.5(3) . . ?
O6 Mo2 O10 157.4(2) . . ?
O6 Mo2 O10A 161.5(3) . 2_665 ?
O6 Mo2 O11 116.0(3) . 2_665 ?
O6 Mo2 O11A 91.3(3) . 2_665 ?
O7 Mo2 O9A 92.0(3) . . ?
O7 Mo2 O10 82.1(2) . . ?
O7 Mo2 O10A 85.5(2) . 2_665 ?
O7 Mo2 O11A 94.7(3) . 2_665 ?
O9 Mo2 O4 89.3(3) . . ?
O9 Mo2 O7 87.6(3) . . ?
O9 Mo2 O10A 85.9(3) . 2_665 ?
O9 Mo2 O11A 155.7(4) . 2_665 ?
O9A Mo2 O10 68.2(3) . . ?
O11 Mo2 O4 91.1(3) 2_665 . ?
O11 Mo2 O7 80.1(3) 2_665 . ?
O11 Mo2 O9A 153.7(4) 2_665 . ?
O11 Mo2 O10 85.8(3) 2_665 . ?
O11A Mo2 O10A 70.2(3) 2_665 2_665 ?
O3 Mo3 O10 83.7(2) 3_565 . ?
O3 Mo3 O10A 78.0(2) 3_565 . ?
O7 Mo3 O3 167.21(17) 26_456 3_565 ?
O7 Mo3 O9A 96.9(3) 26_456 . ?
O7 Mo3 O10 85.9(2) 26_456 . ?
O7 Mo3 O10A 89.3(2) 26_456 . ?
O7 Mo3 O11A 98.9(3) 26_456 . ?
O8 Mo3 O3 92.83(18) . 3_565 ?
O8 Mo3 O7 99.5(2) . 26_456 ?
O8 Mo3 O9 112.9(3) . . ?
O8 Mo3 O9A 89.8(3) . . ?
O8 Mo3 O10 158.6(3) . . ?
O8 Mo3 O10A 158.7(2) . . ?
O8 Mo3 O11 114.6(3) . . ?
O8 Mo3 O11A 89.3(3) . . ?
O9 Mo3 O3 85.1(3) . 3_565 ?
O9 Mo3 O7 93.0(3) . 26_456 ?
O9 Mo3 O10A 85.8(3) . . ?
O9 Mo3 O11A 152.7(3) . . ?
O9A Mo3 O3 86.4(2) . 3_565 ?
O9A Mo3 O10 68.9(3) . . ?
O11 Mo3 O3 87.0(3) . 3_565 ?
O11 Mo3 O7 84.9(3) . 26_456 ?
O11 Mo3 O9A 155.0(3) . . ?
O11 Mo3 O10 86.4(3) . . ?
O11A Mo3 O3 77.8(2) . 3_565 ?
O11A Mo3 O10A 70.1(3) . . ?
O10 As1 O5 109.7(2) 3_565 . ?
O10 As1 O5 109.7(2) 2_665 . ?
O10 As1 O5 109.7(2) . . ?
O10 As1 O10 109.2(2) 3_565 . ?
O10 As1 O10 109.2(2) 2_665 3_565 ?
O10 As1 O10 109.2(2) 2_665 . ?
O10A As1 O5 105.3(2) . . ?
O10A As1 O5 105.3(2) 2_665 . ?
O10A As1 O5 105.3(2) 3_565 . ?
O10A As1 O10A 113.27(19) 3_565 . ?
O10A As1 O10A 113.27(18) 3_565 2_665 ?
O10A As1 O10A 113.27(19) 2_665 . ?
Mo1 O2 Mo1 120.76(19) 3_565 . ?
Mo1 O3 Mo3 147.6(2) . 2_665 ?
Mo1 O4 Mo2 145.0(2) . . ?
Mo1 O5 Mo1 94.29(16) 2_665 . ?
Mo1 O5 Mo1 94.28(16) 2_665 3_565 ?
Mo1 O5 Mo1 94.29(16) . 3_565 ?
As1 O5 Mo1 122.17(12) . 3_565 ?
As1 O5 Mo1 122.17(12) . . ?
As1 O5 Mo1 122.17(12) . 2_665 ?
Mo3 O7 Mo2 168.7(3) 27_556 . ?
Mo2 O9 Mo3 168.3(5) . . ?
Mo2 O9A Mo3 123.6(4) . . ?
Mo3 O10 Mo2 99.0(3) . . ?
As1 O10 Mo2 119.5(3) . . ?
As1 O10 Mo3 122.9(3) . . ?
Mo3 O10A Mo2 99.7(3) . 3_565 ?
As1 O10A Mo2 123.3(4) . 3_565 ?
As1 O10A Mo3 126.2(4) . . ?
Mo3 O11 Mo2 155.2(5) . 3_565 ?
Mo2 O11A Mo3 120.1(4) 3_565 . ?
N1 Cu1 N1 179.9(4) . 18_655 ?
N2 N1 Cu1 127.0(4) . . ?
N2 N1 C1 103.8(6) . . ?
C1 N1 Cu1 129.0(5) . . ?
N1 N2 H2 124.2 . . ?
C3 N2 N1 111.6(7) . . ?
C3 N2 H2 124.2 . . ?
N1 C1 H1 124.4 . . ?
N1 C1 C2 111.3(6) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 H2A 126.7 . . ?
C3 C2 C1 106.6(7) . . ?
C3 C2 H2A 126.7 . . ?
N2 C3 C2 106.7(7) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N3 Cu2 N3 169.7(5) . 18_655 ?
N4 N3 Cu2 125.9(6) . . ?
C4 N3 Cu2 129.3(8) . . ?
C4 N3 N4 104.8(8) . . ?
N3 N4 H4 124.4 . . ?
C6 N4 N3 111.3(9) . . ?
C6 N4 H4 124.4 . . ?
N3 C4 H4A 125.6 . . ?
N3 C4 C5 108.7(10) . . ?
C5 C4 H4A 125.6 . . ?
C4 C5 H5 126.0 . . ?
C6 C5 C4 107.9(10) . . ?
C6 C5 H5 126.0 . . ?
N4 C6 H6 126.4 . . ?
C5 C6 N4 107.2(11) . . ?
C5 C6 H6 126.4 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.250 232.5 29.8 ?
2 0.000 0.000 0.750 232.5 26.0 ?
3 0.333 0.667 0.917 232.5 29.8 ?
4 0.333 0.667 0.417 232.5 26.0 ?
5 0.667 0.333 0.583 232.5 29.8 ?
6 0.667 0.333 0.083 232.5 26.0 ?

_platon_squeeze_details          ?
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 0.000 0.000 0.250 166 34 ' '
2 0.000 0.779 0.250 8 0 ' '
3 0.000 0.000 0.750 166 34 ' '
4 0.000 0.221 0.750 8 0 ' '
5 0.333 0.667 0.417 174 33 ' '
6 0.333 0.667 0.917 174 33 ' '
7 0.113 0.446 0.417 7 0 ' '
8 0.113 0.667 0.917 7 0 ' '
9 0.221 0.221 0.250 8 0 ' '
10 0.221 0.000 0.750 8 0 ' '
11 0.333 0.887 0.417 7 0 ' '
12 0.333 0.446 0.917 7 0 ' '
13 0.667 0.333 0.083 175 33 ' '
14 0.667 0.333 0.583 175 33 ' '
15 0.446 0.113 0.083 8 0 ' '
16 0.446 0.333 0.583 8 0 ' '
17 0.554 0.667 0.417 8 0 ' '
18 0.554 0.887 0.917 7 0 ' '
19 0.667 0.554 0.083 8 0 ' '
20 0.667 0.113 0.583 8 0 ' '
21 0.779 0.000 0.250 8 0 ' '
22 0.779 0.779 0.750 8 0 ' '
23 0.887 0.333 0.083 8 0 ' '
24 0.887 0.554 0.583 8 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
