# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_mo_40_0m
_database_code_depnum_ccdc_archive 'CCDC 1544457'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
_audit_creation_date             2017-02-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.02.06 svn.r3384 for OlexSys, GUI svn.r5312)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Co N10 O12, 2(H2 O)'
_chemical_formula_sum            'C6 H12 Co N10 O14'
_chemical_formula_weight         507.19
_chemical_absolute_configuration .
_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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.1638(10)
_cell_length_b                   12.1332(16)
_cell_length_c                   16.740(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.227(9)
_cell_angle_gamma                90
_cell_volume                     1636.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5240
_cell_measurement_temperature    140
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0771 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.8311. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_min         1.232
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5618
_reflns_number_total             7191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.469
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_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     580
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+0.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1336
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H12A-H2WA
 2.2 with sigma of 0.02
 H3WB-H11B
 2.2 with sigma of 0.02
4.a Free rotating group:
 O11W(H11A,H11B), O10W(H10A,H10B), O12W(H12A,H12B), O8W(H8WA,H8WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O9W(H9WA,H9WB)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53643(13) 0.53642(10) -0.02847(7) 0.0253(3) Uani 1 1 d . . . . .
Co2 Co -0.10908(11) 0.47105(8) 0.60004(6) 0.0138(2) Uani 1 1 d . . . . .
O1 O 0.6303(7) 0.6114(5) -0.1942(3) 0.0239(14) Uani 1 1 d . . . . .
O1W O 0.7114(7) 0.6702(6) -0.0039(4) 0.0343(17) Uani 1 1 d . . . . .
H1WA H 0.7934 0.6612 -0.0316 0.052 Uiso 1 1 d GR . . . .
H1WB H 0.7522 0.6718 0.0480 0.052 Uiso 1 1 d GR . . . .
O2W O 0.7000(8) 0.4365(5) -0.0758(4) 0.0305(16) Uani 1 1 d . . . . .
H2WA H 0.8037 0.4386 -0.0451 0.046 Uiso 1 1 d DGR . . . .
H2WB H 0.7144 0.4567 -0.1273 0.046 Uiso 1 1 d GR . . . .
O2 O 0.3945(7) 0.6210(6) -0.2732(3) 0.0213(14) Uani 1 1 d . . . . .
O3W O 0.6409(7) 0.4631(7) 0.0809(3) 0.0316(14) Uani 1 1 d . . . . .
H3WA H 0.5797 0.4047 0.0946 0.047 Uiso 1 1 d GR . . . .
H3WB H 0.6477 0.5120 0.1229 0.047 Uiso 1 1 d DGR . . . .
O3 O -0.0265(6) 0.6410(5) -0.1874(3) 0.0197(13) Uani 1 1 d . . . . .
O4W O 0.3483(7) 0.4111(6) -0.0423(4) 0.0291(15) Uani 1 1 d . . . . .
H4WA H 0.3124 0.4004 -0.0937 0.044 Uiso 1 1 d GR . . . .
H4WB H 0.2661 0.4327 -0.0187 0.044 Uiso 1 1 d GR . . . .
O4 O 0.1135(6) 0.7029(5) 0.0498(3) 0.0190(12) Uani 1 1 d . . . . .
O5 O 0.4227(6) 0.6712(5) 0.1118(3) 0.0208(13) Uani 1 1 d . . . . .
O5W O 0.0729(7) 0.5944(5) 0.6135(3) 0.0215(13) Uani 1 1 d . . . . .
H5WA H 0.0873 0.6196 0.6631 0.032 Uiso 1 1 d GR . . . .
H5WB H 0.0406 0.6483 0.5800 0.032 Uiso 1 1 d GR . . . .
O6W O -0.2702(7) 0.5740(5) 0.6483(3) 0.0218(13) Uani 1 1 d . . . . .
H6WA H -0.3735 0.5684 0.6206 0.033 Uiso 1 1 d GR . . . .
H6WB H -0.2388 0.6447 0.6463 0.033 Uiso 1 1 d GR . . . .
O6 O 0.5375(7) 0.5920(5) 0.3466(3) 0.0235(14) Uani 1 1 d . . . . .
O7 O 0.1122(8) 0.5935(6) 0.4317(4) 0.0310(16) Uani 1 1 d . . . . .
O7W O -0.2890(7) 0.3472(5) 0.5794(4) 0.0242(14) Uani 1 1 d . . . . .
H7WA H -0.3515 0.3524 0.5293 0.036 Uiso 1 1 d GR . . . .
H7WB H -0.3608 0.3502 0.6159 0.036 Uiso 1 1 d GR . . . .
O8 O -0.1180(7) 0.6453(5) 0.3559(4) 0.0272(14) Uani 1 1 d . . . . .
O9 O 0.5386(7) 0.3563(6) 0.2116(4) 0.0331(16) Uani 1 1 d . . . . .
O9W O -0.2174(7) 0.5317(6) 0.4884(3) 0.0264(13) Uani 1 1 d . . . . .
H9WA H -0.2702 0.4782 0.4566 0.040 Uiso 1 1 d GR . . . .
H9WB H -0.1410 0.5617 0.4614 0.040 Uiso 1 1 d GR . . . .
O10 O 0.3044(9) 0.3906(7) 0.1359(4) 0.0401(19) Uani 1 1 d . . . . .
O11W O 0.8105(7) 0.6322(6) 0.1629(4) 0.0290(14) Uani 1 1 d . . . . .
H11A H 0.9104 0.6351 0.1903 0.043 Uiso 1 1 d G . . . .
H11B H 0.7405 0.6582 0.1922 0.043 Uiso 1 1 d DG . . . .
O11 O -0.1153(8) 0.3916(5) 0.2251(4) 0.0293(15) Uani 1 1 d . . . . .
O12 O 0.0024(7) 0.3330(5) 0.4606(3) 0.0241(14) Uani 1 1 d . . . . .
O13 O 0.3129(7) 0.2975(5) 0.5255(3) 0.0224(13) Uani 1 1 d . . . . .
O14 O 0.4534(6) 0.3691(5) 0.7603(3) 0.0179(12) Uani 1 1 d . . . . .
O15 O 0.0297(7) 0.3843(6) 0.8441(3) 0.0251(14) Uani 1 1 d . . . . .
O16 O -0.2060(6) 0.3957(5) 0.7647(3) 0.0209(13) Uani 1 1 d . . . . .
N1 N 0.4074(8) 0.6150(6) -0.1371(4) 0.0192(15) Uani 1 1 d . . . . .
N2 N 0.3702(8) 0.6397(7) 0.0295(4) 0.0204(16) Uani 1 1 d . . . . .
N3 N 0.4769(7) 0.6168(6) -0.2050(4) 0.0162(14) Uani 1 1 d . . . . .
N4 N 0.1271(8) 0.6271(6) -0.2149(4) 0.0170(15) Uani 1 1 d . . . . .
N5 N -0.0074(8) 0.6536(6) -0.1060(4) 0.0179(15) Uani 1 1 d . . . . .
N6 N 0.1468(8) 0.6677(6) 0.1331(4) 0.0182(15) Uani 1 1 d . . . . .
N7 N 0.5191(8) 0.6119(6) 0.2653(4) 0.0205(15) Uani 1 1 d . . . . .
N8 N 0.3831(8) 0.5987(6) 0.3742(4) 0.0199(15) Uani 1 1 d . . . . .
N9 N 0.1070(8) 0.6399(6) 0.3007(4) 0.0194(15) Uani 1 1 d . . . . .
N10 N 0.0392(8) 0.6270(6) 0.3663(4) 0.0204(15) Uani 1 1 d . . . . .
N11 N 0.0190(8) 0.3981(5) 0.7094(4) 0.0140(13) Uani 1 1 d . . . . .
N12 N 0.0572(8) 0.3729(6) 0.5421(4) 0.0155(14) Uani 1 1 d . . . . .
N13 N -0.0522(8) 0.3927(5) 0.7765(4) 0.0157(14) Uani 1 1 d . . . . .
N14 N 0.2977(8) 0.3831(6) 0.7862(4) 0.0175(14) Uani 1 1 d . . . . .
N15 N 0.4342(8) 0.3578(6) 0.6787(4) 0.0162(14) Uani 1 1 d . . . . .
N16 N 0.2793(9) 0.3239(7) 0.4391(4) 0.0243(17) Uani 1 1 d . . . . .
N17 N -0.0968(9) 0.3726(6) 0.3069(4) 0.0249(16) Uani 1 1 d . . . . .
N18 N 0.0359(9) 0.3910(6) 0.1967(4) 0.0236(17) Uani 1 1 d . . . . .
N19 N 0.3176(9) 0.3569(6) 0.2709(4) 0.0216(17) Uani 1 1 d . . . . .
N20 N 0.3839(9) 0.3693(6) 0.2040(5) 0.0280(17) Uani 1 1 d . . . . .
C01Q C 0.1495(11) 0.3695(7) 0.2614(5) 0.0231(19) Uani 1 1 d . . . . .
C01N C 0.2751(9) 0.3666(7) 0.6526(5) 0.0161(16) Uani 1 1 d . . . . .
C01L C 0.2083(9) 0.3476(7) 0.5676(5) 0.0155(17) Uani 1 1 d . . . . .
C01E C 0.3624(9) 0.6298(6) 0.2422(5) 0.0138(16) Uani 1 1 d . . . . .
C01P C 0.1272(10) 0.3362(7) 0.4148(5) 0.0193(18) Uani 1 1 d . . . . .
C01F C 0.2192(10) 0.6626(7) 0.0036(5) 0.0173(17) Uani 1 1 d . . . . .
C01M C 0.1523(9) 0.6459(7) -0.0815(5) 0.0163(16) Uani 1 1 d . . . . .
C01G C 0.3022(10) 0.6579(7) 0.1583(5) 0.0159(17) Uani 1 1 d . . . . .
C01O C 0.0655(10) 0.3571(7) 0.3288(5) 0.0196(18) Uani 1 1 d . . . . .
C01I C 0.1878(10) 0.3834(7) 0.7202(5) 0.0152(17) Uani 1 1 d . . . . .
C01K C 0.2373(9) 0.6275(7) -0.1475(5) 0.0150(16) Uani 1 1 d . . . . .
C01J C 0.2769(9) 0.6227(7) 0.3106(5) 0.0144(16) Uani 1 1 d . . . . .
O10W O 0.4030(9) 0.6011(6) 0.5553(4) 0.0395(17) Uani 1 1 d . . . . .
H10A H 0.3859 0.5928 0.5030 0.059 Uiso 1 1 d G . . . .
H10B H 0.4018 0.6710 0.5670 0.059 Uiso 1 1 d G . . . .
O12W O 1.0031(9) 0.4482(6) 0.0215(4) 0.0357(17) Uani 1 1 d . . . . .
H12A H 1.0183 0.5190 0.0259 0.053 Uiso 1 1 d DG . . . .
H12B H 1.0231 0.4181 0.0693 0.053 Uiso 1 1 d G . . . .
O8W O -0.3823(7) 0.3341(6) 0.4039(4) 0.0317(15) Uani 1 1 d . . . . .
H8WA H -0.4864 0.3227 0.3847 0.048 Uiso 1 1 d G . . . .
H8WB H -0.3303 0.3543 0.3648 0.048 Uiso 1 1 d G . . . .


_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
Co1 O1W 2.158(6) . ?
Co1 O2W 2.055(6) . ?
Co1 O3W 2.091(6) . ?
Co1 O4W 2.147(6) . ?
Co1 N1 2.171(6) . ?
Co1 N2 2.185(7) . ?
Co2 O5W 2.095(6) . ?
Co2 O6W 2.070(6) . ?
Co2 O7W 2.091(6) . ?
Co2 O9W 2.071(5) . ?
Co2 N11 2.147(6) . ?
Co2 N12 2.151(7) . ?
O1 N3 1.238(8) . ?
O1W H1WA 0.8798 . ?
O1W H1WB 0.8796 . ?
O2W H2WA 0.9177 . ?
O2W H2WB 0.9217 . ?
O2 N3 1.230(8) . ?
O3W H3WA 0.9172 . ?
O3W H3WB 0.9150 . ?
O3 N4 1.414(9) . ?
O3 N5 1.355(8) . ?
O4W H4WA 0.8720 . ?
O4W H4WB 0.8717 . ?
O4 N6 1.442(8) . ?
O4 C01F 1.340(10) . ?
O5 N2 1.429(8) . ?
O5 C01G 1.358(10) . ?
O5W H5WA 0.8745 . ?
O5W H5WB 0.8739 . ?
O6W H6WA 0.8976 . ?
O6W H6WB 0.8976 . ?
O6 N7 1.366(8) . ?
O6 N8 1.413(9) . ?
O7 N10 1.229(9) . ?
O7W H7WA 0.9120 . ?
O7W H7WB 0.9117 . ?
O8 N10 1.286(9) . ?
O9 N20 1.259(10) . ?
O9W H9WA 0.9033 . ?
O9W H9WB 0.9028 . ?
O10 N20 1.244(10) . ?
O11W H11A 0.8699 . ?
O11W H11B 0.8701 . ?
O11 N17 1.372(9) . ?
O11 N18 1.393(10) . ?
O12 N12 1.448(8) . ?
O12 C01P 1.370(11) . ?
O13 N16 1.464(9) . ?
O13 C01L 1.337(9) . ?
O14 N14 1.417(8) . ?
O14 N15 1.357(8) . ?
O15 N13 1.224(8) . ?
O16 N13 1.240(8) . ?
N1 N3 1.349(9) . ?
N1 C01K 1.380(10) . ?
N2 C01F 1.271(10) . ?
N4 C01K 1.325(10) . ?
N5 C01M 1.306(10) . ?
N6 C01G 1.277(10) . ?
N7 C01E 1.294(10) . ?
N8 C01J 1.295(9) . ?
N9 N10 1.315(9) . ?
N9 C01J 1.387(10) . ?
N11 N13 1.346(9) . ?
N11 C01I 1.372(10) . ?
N12 C01L 1.277(10) . ?
N14 C01I 1.307(10) . ?
N15 C01N 1.307(10) . ?
N16 C01P 1.252(10) . ?
N17 C01O 1.330(11) . ?
N18 C01Q 1.334(11) . ?
N19 N20 1.329(10) . ?
N19 C01Q 1.365(11) . ?
C01Q C01O 1.419(12) . ?
C01N C01L 1.458(10) . ?
C01N C01I 1.445(11) . ?
C01E C01G 1.452(11) . ?
C01E C01J 1.435(11) . ?
C01P C01O 1.470(11) . ?
C01F C01M 1.455(11) . ?
C01M C01K 1.414(11) . ?
O10W H10A 0.8701 . ?
O10W H10B 0.8700 . ?
O12W H12A 0.8700 . ?
O12W H12B 0.8698 . ?
O8W H8WA 0.8700 . ?
O8W H8WB 0.8700 . ?

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
O1W Co1 N1 92.7(3) . . ?
O1W Co1 N2 85.6(3) . . ?
O2W Co1 O1W 93.8(3) . . ?
O2W Co1 O3W 83.5(3) . . ?
O2W Co1 O4W 92.2(3) . . ?
O2W Co1 N1 101.2(3) . . ?
O2W Co1 N2 176.4(3) . . ?
O3W Co1 O1W 89.3(3) . . ?
O3W Co1 O4W 88.7(3) . . ?
O3W Co1 N1 174.7(3) . . ?
O3W Co1 N2 92.9(3) . . ?
O4W Co1 O1W 173.5(3) . . ?
O4W Co1 N1 88.7(3) . . ?
O4W Co1 N2 88.3(3) . . ?
N1 Co1 N2 82.4(3) . . ?
O5W Co2 N11 87.9(2) . . ?
O5W Co2 N12 87.5(2) . . ?
O6W Co2 O5W 90.6(2) . . ?
O6W Co2 O7W 91.4(2) . . ?
O6W Co2 O9W 86.1(2) . . ?
O6W Co2 N11 99.7(2) . . ?
O6W Co2 N12 175.5(3) . . ?
O7W Co2 O5W 176.6(2) . . ?
O7W Co2 N11 94.5(2) . . ?
O7W Co2 N12 90.3(2) . . ?
O9W Co2 O5W 92.1(2) . . ?
O9W Co2 O7W 85.4(3) . . ?
O9W Co2 N11 174.2(3) . . ?
O9W Co2 N12 89.9(2) . . ?
N11 Co2 N12 84.3(2) . . ?
Co1 O1W H1WA 110.0 . . ?
Co1 O1W H1WB 109.8 . . ?
H1WA O1W H1WB 108.9 . . ?
Co1 O2W H2WA 111.5 . . ?
Co1 O2W H2WB 113.0 . . ?
H2WA O2W H2WB 105.8 . . ?
Co1 O3W H3WA 112.6 . . ?
Co1 O3W H3WB 111.3 . . ?
H3WA O3W H3WB 106.2 . . ?
N5 O3 N4 112.1(5) . . ?
Co1 O4W H4WA 109.5 . . ?
Co1 O4W H4WB 109.1 . . ?
H4WA O4W H4WB 109.3 . . ?
C01F O4 N6 114.3(6) . . ?
C01G O5 N2 112.9(6) . . ?
Co2 O5W H5WA 109.7 . . ?
Co2 O5W H5WB 109.3 . . ?
H5WA O5W H5WB 109.2 . . ?
Co2 O6W H6WA 110.9 . . ?
Co2 O6W H6WB 111.0 . . ?
H6WA O6W H6WB 107.7 . . ?
N7 O6 N8 110.8(5) . . ?
Co2 O7W H7WA 112.2 . . ?
Co2 O7W H7WB 111.8 . . ?
H7WA O7W H7WB 106.8 . . ?
Co2 O9W H9WA 111.7 . . ?
Co2 O9W H9WB 111.4 . . ?
H9WA O9W H9WB 107.3 . . ?
H11A O11W H11B 109.5 . . ?
N17 O11 N18 112.2(6) . . ?
C01P O12 N12 111.9(6) . . ?
C01L O13 N16 112.8(6) . . ?
N15 O14 N14 110.8(5) . . ?
N3 N1 Co1 120.0(5) . . ?
N3 N1 C01K 116.3(6) . . ?
C01K N1 Co1 119.8(5) . . ?
O5 N2 Co1 118.1(4) . . ?
C01F N2 Co1 127.7(6) . . ?
C01F N2 O5 113.3(7) . . ?
O1 N3 N1 115.4(6) . . ?
O2 N3 O1 121.8(7) . . ?
O2 N3 N1 122.8(6) . . ?
C01K N4 O3 103.8(6) . . ?
C01M N5 O3 104.8(6) . . ?
C01G N6 O4 111.8(7) . . ?
C01E N7 O6 105.8(6) . . ?
C01J N8 O6 104.9(6) . . ?
N10 N9 C01J 115.5(7) . . ?
O7 N10 O8 120.6(7) . . ?
O7 N10 N9 125.0(7) . . ?
O8 N10 N9 114.2(7) . . ?
N13 N11 Co2 121.0(5) . . ?
N13 N11 C01I 116.2(6) . . ?
C01I N11 Co2 120.5(5) . . ?
O12 N12 Co2 119.2(4) . . ?
C01L N12 Co2 128.9(5) . . ?
C01L N12 O12 111.8(6) . . ?
O15 N13 O16 122.6(7) . . ?
O15 N13 N11 122.1(6) . . ?
O16 N13 N11 115.3(6) . . ?
C01I N14 O14 105.7(6) . . ?
C01N N15 O14 106.1(6) . . ?
C01P N16 O13 111.5(7) . . ?
C01O N17 O11 104.2(7) . . ?
C01Q N18 O11 105.2(7) . . ?
N20 N19 C01Q 115.2(7) . . ?
O9 N20 N19 115.9(7) . . ?
O10 N20 O9 119.1(8) . . ?
O10 N20 N19 124.9(7) . . ?
N18 C01Q N19 132.2(8) . . ?
N18 C01Q C01O 107.7(7) . . ?
N19 C01Q C01O 120.1(8) . . ?
N15 C01N C01L 120.7(7) . . ?
N15 C01N C01I 109.7(7) . . ?
C01I C01N C01L 129.2(7) . . ?
O13 C01L C01N 114.5(6) . . ?
N12 C01L O13 126.7(7) . . ?
N12 C01L C01N 118.6(7) . . ?
N7 C01E C01G 119.6(7) . . ?
N7 C01E C01J 109.6(7) . . ?
C01J C01E C01G 130.7(7) . . ?
O12 C01P C01O 112.6(7) . . ?
N16 C01P O12 127.0(8) . . ?
N16 C01P C01O 120.4(8) . . ?
O4 C01F C01M 116.1(7) . . ?
N2 C01F O4 124.2(7) . . ?
N2 C01F C01M 119.7(8) . . ?
N5 C01M C01F 119.7(7) . . ?
N5 C01M C01K 110.9(7) . . ?
C01K C01M C01F 129.3(7) . . ?
O5 C01G C01E 114.7(7) . . ?
N6 C01G O5 124.9(7) . . ?
N6 C01G C01E 120.4(7) . . ?
N17 C01O C01Q 110.7(7) . . ?
N17 C01O C01P 117.7(8) . . ?
C01Q C01O C01P 131.6(8) . . ?
N11 C01I C01N 121.7(7) . . ?
N14 C01I N11 130.6(8) . . ?
N14 C01I C01N 107.7(7) . . ?
N1 C01K C01M 121.9(7) . . ?
N4 C01K N1 129.7(7) . . ?
N4 C01K C01M 108.4(6) . . ?
N8 C01J N9 131.0(7) . . ?
N8 C01J C01E 108.9(7) . . ?
N9 C01J C01E 120.1(7) . . ?
H10A O10W H10B 109.5 . . ?
H12A O12W H12B 109.5 . . ?
H8WA O8W H8WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 N3 O1 -26.1(9) . . . . ?
Co1 N1 N3 O2 152.4(6) . . . . ?
Co1 N1 C01K N4 -147.9(7) . . . . ?
Co1 N1 C01K C01M 33.2(11) . . . . ?
Co1 N2 C01F O4 162.8(6) . . . . ?
Co1 N2 C01F C01M -17.8(12) . . . . ?
Co2 N11 N13 O15 -157.0(6) . . . . ?
Co2 N11 N13 O16 23.6(9) . . . . ?
Co2 N11 C01I N14 149.9(8) . . . . ?
Co2 N11 C01I C01N -28.8(10) . . . . ?
Co2 N12 C01L O13 -171.3(6) . . . . ?
Co2 N12 C01L C01N 13.5(11) . . . . ?
O3 N4 C01K N1 178.7(8) . . . . ?
O3 N4 C01K C01M -2.4(9) . . . . ?
O3 N5 C01M C01F 176.2(7) . . . . ?
O3 N5 C01M C01K -0.4(9) . . . . ?
O4 N6 C01G O5 -4.3(12) . . . . ?
O4 N6 C01G C01E 176.2(7) . . . . ?
O4 C01F C01M N5 -10.6(12) . . . . ?
O4 C01F C01M C01K 165.2(8) . . . . ?
O5 N2 C01F O4 -5.8(12) . . . . ?
O5 N2 C01F C01M 173.7(7) . . . . ?
O6 N7 C01E C01G 177.8(7) . . . . ?
O6 N7 C01E C01J 0.7(9) . . . . ?
O6 N8 C01J N9 -179.7(9) . . . . ?
O6 N8 C01J C01E 0.8(9) . . . . ?
O11 N17 C01O C01Q 1.7(10) . . . . ?
O11 N17 C01O C01P 179.0(7) . . . . ?
O11 N18 C01Q N19 178.8(9) . . . . ?
O11 N18 C01Q C01O 0.1(9) . . . . ?
O12 N12 C01L O13 4.5(12) . . . . ?
O12 N12 C01L C01N -170.7(7) . . . . ?
O12 C01P C01O N17 1.6(11) . . . . ?
O12 C01P C01O C01Q 178.2(9) . . . . ?
O13 N16 C01P O12 3.8(13) . . . . ?
O13 N16 C01P C01O -176.6(7) . . . . ?
O14 N14 C01I N11 -177.4(8) . . . . ?
O14 N14 C01I C01N 1.5(9) . . . . ?
O14 N15 C01N C01L -174.0(7) . . . . ?
O14 N15 C01N C01I -0.5(9) . . . . ?
N2 O5 C01G N6 -31.5(11) . . . . ?
N2 O5 C01G C01E 148.1(7) . . . . ?
N2 C01F C01M N5 169.9(8) . . . . ?
N2 C01F C01M C01K -14.3(14) . . . . ?
N3 N1 C01K N4 9.8(13) . . . . ?
N3 N1 C01K C01M -169.0(7) . . . . ?
N4 O3 N5 C01M -1.2(8) . . . . ?
N5 O3 N4 C01K 2.3(8) . . . . ?
N5 C01M C01K N1 -179.1(8) . . . . ?
N5 C01M C01K N4 1.9(10) . . . . ?
N6 O4 C01F N2 -30.8(11) . . . . ?
N6 O4 C01F C01M 149.8(7) . . . . ?
N7 O6 N8 C01J -0.4(9) . . . . ?
N7 C01E C01G O5 -4.9(11) . . . . ?
N7 C01E C01G N6 174.7(8) . . . . ?
N7 C01E C01J N8 -1.0(10) . . . . ?
N7 C01E C01J N9 179.4(8) . . . . ?
N8 O6 N7 C01E -0.2(9) . . . . ?
N10 N9 C01J N8 -2.2(14) . . . . ?
N10 N9 C01J C01E 177.3(7) . . . . ?
N12 O12 C01P N16 31.5(12) . . . . ?
N12 O12 C01P C01O -148.1(7) . . . . ?
N13 N11 C01I N14 -13.1(13) . . . . ?
N13 N11 C01I C01N 168.2(7) . . . . ?
N14 O14 N15 C01N 1.4(8) . . . . ?
N15 O14 N14 C01I -1.9(8) . . . . ?
N15 C01N C01L O13 14.6(11) . . . . ?
N15 C01N C01L N12 -169.6(8) . . . . ?
N15 C01N C01I N11 178.3(8) . . . . ?
N15 C01N C01I N14 -0.7(10) . . . . ?
N16 O13 C01L N12 31.2(11) . . . . ?
N16 O13 C01L C01N -153.5(7) . . . . ?
N16 C01P C01O N17 -178.1(9) . . . . ?
N16 C01P C01O C01Q -1.5(15) . . . . ?
N17 O11 N18 C01Q 1.0(9) . . . . ?
N18 O11 N17 C01O -1.7(9) . . . . ?
N18 C01Q C01O N17 -1.2(11) . . . . ?
N18 C01Q C01O C01P -177.9(9) . . . . ?
N19 C01Q C01O N17 180.0(8) . . . . ?
N19 C01Q C01O C01P 3.2(15) . . . . ?
N20 N19 C01Q N18 0.9(14) . . . . ?
N20 N19 C01Q C01O 179.4(8) . . . . ?
C01Q N19 N20 O9 -179.0(8) . . . . ?
C01Q N19 N20 O10 -0.2(13) . . . . ?
C01L O13 N16 C01P -34.4(10) . . . . ?
C01L C01N C01I N11 -8.9(13) . . . . ?
C01L C01N C01I N14 172.1(8) . . . . ?
C01P O12 N12 Co2 141.6(6) . . . . ?
C01P O12 N12 C01L -34.6(9) . . . . ?
C01F O4 N6 C01G 35.1(9) . . . . ?
C01F C01M C01K N1 4.8(14) . . . . ?
C01F C01M C01K N4 -174.3(8) . . . . ?
C01G O5 N2 Co1 -133.7(6) . . . . ?
C01G O5 N2 C01F 36.0(10) . . . . ?
C01G C01E C01J N8 -177.6(8) . . . . ?
C01G C01E C01J N9 2.8(13) . . . . ?
C01I N11 N13 O15 5.9(11) . . . . ?
C01I N11 N13 O16 -173.5(7) . . . . ?
C01I C01N C01L O13 -157.5(8) . . . . ?
C01I C01N C01L N12 18.3(13) . . . . ?
C01K N1 N3 O1 176.2(7) . . . . ?
C01K N1 N3 O2 -5.3(12) . . . . ?
C01J N9 N10 O7 -5.8(12) . . . . ?
C01J N9 N10 O8 178.9(7) . . . . ?
C01J C01E C01G O5 171.4(8) . . . . ?
C01J C01E C01G N6 -9.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

####################################################################### 
# 
# 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_mo_2017052_0m
_database_code_depnum_ccdc_archive 'CCDC 1544367'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
_audit_creation_date             2017-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Cu N10 O12, 2(H2 O)'
_chemical_formula_sum            'C6 H12 Cu N10 O14'
_chemical_formula_weight         511.80
_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'
Cu Cu 0.3201 1.2651 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.1863(4)
_cell_length_b                   16.5502(14)
_cell_length_c                   10.2480(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.952(4)
_cell_angle_gamma                90
_cell_volume                     877.54(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.634
_cell_measurement_theta_min      2.341
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0815 before and 0.0443 after correction. The Ratio of minimum to maximum transmission is 0.7103. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9799
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.687
_diffrn_reflns_theta_min         2.342
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                1779
_reflns_number_total             2036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.350
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7B = O7-H7A
 0.85 with sigma of 0.02
 H7A-H7B
 1.46 with sigma of 0.02
 H5A-H5B
 1.46 with sigma of 0.02
3.a Rotating group:
 O5(H5A), O6(H6A,H6B)
;
_atom_sites_solution_hydrogens   difmap
_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
Cu1 Cu 0.5000 0.5000 0.0000 0.02848(13) Uani 1 2 d S T P . .
O5 O 0.3974(3) 0.44735(9) 0.16177(14) 0.0382(4) Uani 1 1 d . . . . .
H5A H 0.4021 0.4818 0.2245 0.057 Uiso 1 1 d DGR . . . .
O6 O 0.7251(3) 0.40946(9) -0.02450(15) 0.0380(3) Uani 1 1 d . . . . .
H6A H 0.7946 0.3927 0.0499 0.057 Uiso 1 1 d GR . . . .
H6B H 0.8481 0.4232 -0.0731 0.057 Uiso 1 1 d GR . . . .
O1 O 0.8281(3) 0.56333(10) 0.13971(15) 0.0410(4) Uani 1 1 d . . . . .
O2 O 0.9335(3) 0.66806(10) 0.25707(17) 0.0440(4) Uani 1 1 d . . . . .
O7 O 1.0051(4) 0.33380(9) 0.17329(17) 0.0458(4) Uani 1 1 d D . . . .
O3 O 0.5219(4) 0.73503(10) 0.55020(18) 0.0526(5) Uani 1 1 d . . . . .
O4 O 0.0023(4) 0.56274(11) 0.5831(2) 0.0674(7) Uani 1 1 d . . . . .
N1 N 0.7874(3) 0.61068(10) 0.23278(15) 0.0311(4) Uani 1 1 d . . . . .
N5 N 0.1820(4) 0.50017(9) 0.40700(18) 0.0323(4) Uani 1 1 d . . . . .
N2 N 0.5902(3) 0.59176(11) 0.30138(16) 0.0353(4) Uani 1 1 d . . . . .
N4 N 0.3370(4) 0.68076(11) 0.57794(18) 0.0401(4) Uani 1 1 d . . . . .
N3 N 0.6499(4) 0.71145(12) 0.4407(2) 0.0456(5) Uani 1 1 d . . . . .
C00E C 0.3446(4) 0.62459(11) 0.48939(18) 0.0289(4) Uani 1 1 d . . . . .
C00F C 0.5418(4) 0.64321(11) 0.40211(18) 0.0309(4) Uani 1 1 d . . . . .
C00G C 0.1690(4) 0.55648(11) 0.48991(18) 0.0298(4) Uani 1 1 d . . . . .
H7A H 1.080(6) 0.2921(14) 0.150(3) 0.068(9) Uiso 1 1 d D . . . .
H7B H 0.926(6) 0.3335(19) 0.241(2) 0.076(11) Uiso 1 1 d D . . . .
H5B H 0.265(5) 0.4145(15) 0.166(3) 0.066(9) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.9780(14) 3_665 ?
Cu1 O5 1.9780(14) . ?
Cu1 O6 1.9266(14) 3_665 ?
Cu1 O6 1.9265(14) . ?
Cu1 O1 2.3893(15) 3_665 ?
Cu1 O1 2.3893(15) . ?
O5 H5A 0.8586 . ?
O5 H5B 0.88(2) . ?
O6 H6A 0.8666 . ?
O6 H6B 0.8662 . ?
O1 N1 1.263(2) . ?
O2 N1 1.229(2) . ?
O7 H7A 0.835(16) . ?
O7 H7B 0.830(17) . ?
O3 N4 1.358(2) . ?
O3 N3 1.398(2) . ?
O4 N5 1.422(2) 3_566 ?
O4 C00G 1.336(2) . ?
N1 N2 1.318(2) . ?
N5 O4 1.422(2) 3_566 ?
N5 C00G 1.266(2) . ?
N2 C00F 1.374(2) . ?
N4 C00E 1.302(3) . ?
N3 C00F 1.310(3) . ?
C00E C00F 1.438(2) . ?
C00E C00G 1.450(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O5 180.00(9) . 3_665 ?
O5 Cu1 O1 95.01(6) . 3_665 ?
O5 Cu1 O1 84.99(6) . . ?
O5 Cu1 O1 95.01(6) 3_665 . ?
O5 Cu1 O1 84.99(6) 3_665 3_665 ?
O6 Cu1 O5 88.11(6) . . ?
O6 Cu1 O5 91.89(6) 3_665 . ?
O6 Cu1 O5 91.89(6) . 3_665 ?
O6 Cu1 O5 88.11(6) 3_665 3_665 ?
O6 Cu1 O6 180.0 . 3_665 ?
O6 Cu1 O1 90.36(6) . . ?
O6 Cu1 O1 89.64(6) . 3_665 ?
O6 Cu1 O1 90.36(6) 3_665 3_665 ?
O6 Cu1 O1 89.64(6) 3_665 . ?
O1 Cu1 O1 180.00(6) 3_665 . ?
Cu1 O5 H5A 109.9 . . ?
Cu1 O5 H5B 125(2) . . ?
H5A O5 H5B 110.7 . . ?
Cu1 O6 H6A 110.7 . . ?
Cu1 O6 H6B 110.3 . . ?
H6A O6 H6B 108.2 . . ?
N1 O1 Cu1 125.12(12) . . ?
H7A O7 H7B 120(3) . . ?
N4 O3 N3 111.39(15) . . ?
C00G O4 N5 117.74(15) . 3_566 ?
O1 N1 N2 115.56(16) . . ?
O2 N1 O1 119.95(16) . . ?
O2 N1 N2 124.43(17) . . ?
C00G N5 O4 115.09(16) . 3_566 ?
N1 N2 C00F 116.21(16) . . ?
C00E N4 O3 105.68(16) . . ?
C00F N3 O3 105.45(16) . . ?
N4 C00E C00F 109.75(17) . . ?
N4 C00E C00G 120.22(17) . . ?
C00F C00E C00G 130.03(17) . . ?
N2 C00F C00E 120.59(17) . . ?
N3 C00F N2 131.67(18) . . ?
N3 C00F C00E 107.73(17) . . ?
O4 C00G C00E 112.34(16) . . ?
N5 C00G O4 127.17(18) . . ?
N5 C00G C00E 120.48(17) . . ?

_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_mo_39_0m
_database_code_depnum_ccdc_archive 'CCDC 1544456'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
_audit_creation_date             2017-02-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.02.06 svn.r3384 for OlexSys, GUI svn.r5312)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H7 Ag N6 O5'
_chemical_formula_sum            'C6 H7 Ag N6 O5'
_chemical_formula_weight         351.05
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.724(2)
_cell_length_b                   8.2255(19)
_cell_length_c                   12.527(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.154(5)
_cell_angle_gamma                90
_cell_volume                     1076.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    390
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.433
_cell_measurement_theta_min      2.987
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0556 before and 0.0416 after correction. The Ratio of minimum to maximum transmission is 0.8208. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5837
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                2026
_reflns_number_total             2426
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.579
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.062
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.31469(2) 0.28326(3) 0.69293(2) 0.02751(11) Uani 1 1 d . U . . .
O3 O 0.4360(2) -0.2021(3) 0.6827(2) 0.0300(5) Uani 1 1 d . U . . .
N3 N 0.3809(2) -0.0692(3) 0.6846(2) 0.0236(6) Uani 1 1 d . U . . .
N2 N 0.4242(2) 0.0687(3) 0.6471(2) 0.0209(5) Uani 1 1 d . U . . .
O4 O 0.7379(2) 0.0161(3) 0.6108(2) 0.0338(6) Uani 1 1 d . U . . .
N006 N 0.0144(3) 0.6573(4) 0.6117(2) 0.0306(6) Uani 1 1 d . U . . .
O2 O 0.2810(2) -0.0539(3) 0.7184(2) 0.0369(6) Uani 1 1 d . U . . .
O1 O 0.1266(2) 0.4230(3) 0.6506(2) 0.0368(6) Uani 1 1 d . U . . .
C1 C 0.5440(3) 0.0653(4) 0.6259(2) 0.0214(6) Uani 1 1 d . U . . .
C2 C 0.5962(3) 0.2011(4) 0.5781(2) 0.0218(6) Uani 1 1 d . U . . .
N5 N 0.7114(3) 0.1694(4) 0.5696(2) 0.0280(6) Uani 1 1 d . U . . .
C3 C 0.5387(3) 0.3577(4) 0.5384(3) 0.0234(6) Uani 1 1 d . U . . .
N1 N 0.4259(3) 0.3944(3) 0.5461(2) 0.0268(6) Uani 1 1 d . U . . .
N4 N 0.6326(3) -0.0487(4) 0.6461(2) 0.0279(6) Uani 1 1 d . U . . .
O5 O 0.6184(3) 0.4500(3) 0.4964(3) 0.0575(9) Uani 1 1 d . U . . .
C4 C 0.1154(3) 0.5657(5) 0.6141(3) 0.0327(8) Uani 1 1 d . U . . .
H4 H 0.1838 0.6100 0.5868 0.039 Uiso 1 1 calc R . . . .
C5 C -0.0927(4) 0.6016(6) 0.6548(4) 0.0493(11) Uani 1 1 d . U . . .
H5A H -0.0859 0.4840 0.6670 0.074 Uiso 1 1 calc GR . . . .
H5B H -0.1730 0.6264 0.6021 0.074 Uiso 1 1 calc GR . . . .
H5C H -0.0915 0.6569 0.7243 0.074 Uiso 1 1 calc GR . . . .
C6 C 0.0050(4) 0.8195(5) 0.5638(4) 0.0440(10) Uani 1 1 d . U . . .
H6A H 0.0851 0.8462 0.5426 0.066 Uiso 1 1 calc GR . . . .
H6B H -0.0103 0.8989 0.6177 0.066 Uiso 1 1 calc GR . . . .
H6C H -0.0661 0.8226 0.4989 0.066 Uiso 1 1 calc GR . . . .


_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 N2 2.265(3) . ?
Ag1 O1 2.277(2) . ?
Ag1 N1 2.577(3) . ?
Ag1 N4 2.404(3) 2_656 ?
O3 N3 1.246(4) . ?
N3 N2 1.349(4) . ?
N3 O2 1.246(4) . ?
N2 C1 1.371(4) . ?
O4 N5 1.367(4) . ?
O4 N4 1.408(3) . ?
N006 C4 1.314(5) . ?
N006 C5 1.450(5) . ?
N006 C6 1.457(5) . ?
O1 C4 1.255(4) . ?
C1 C2 1.440(4) . ?
C1 N4 1.317(4) . ?
C2 N5 1.291(4) . ?
C2 C3 1.465(5) . ?
C3 N1 1.272(4) . ?
C3 O5 1.337(4) . ?
N1 O5 1.425(4) 3_666 ?
N4 Ag1 2.404(3) 2_646 ?
O5 N1 1.425(4) 3_666 ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 O1 144.80(9) . . ?
N2 Ag1 N1 75.22(9) . . ?
N2 Ag1 N4 128.62(9) . 2_656 ?
O1 Ag1 N1 100.59(9) . . ?
O1 Ag1 N4 86.10(9) . 2_656 ?
N4 Ag1 N1 109.64(10) 2_656 . ?
O3 N3 N2 122.0(3) . . ?
O3 N3 O2 122.9(3) . . ?
O2 N3 N2 115.1(3) . . ?
N3 N2 Ag1 109.16(18) . . ?
N3 N2 C1 117.5(3) . . ?
C1 N2 Ag1 128.9(2) . . ?
N5 O4 N4 110.8(2) . . ?
C4 N006 C5 121.9(3) . . ?
C4 N006 C6 121.0(3) . . ?
C5 N006 C6 117.1(3) . . ?
C4 O1 Ag1 124.3(2) . . ?
N2 C1 C2 122.3(3) . . ?
N4 C1 N2 130.1(3) . . ?
N4 C1 C2 107.5(3) . . ?
C1 C2 C3 130.6(3) . . ?
N5 C2 C1 110.3(3) . . ?
N5 C2 C3 119.1(3) . . ?
C2 N5 O4 106.0(3) . . ?
N1 C3 C2 121.1(3) . . ?
N1 C3 O5 126.8(3) . . ?
O5 C3 C2 112.0(3) . . ?
C3 N1 Ag1 125.0(2) . . ?
C3 N1 O5 115.3(3) . 3_666 ?
O5 N1 Ag1 114.58(19) 3_666 . ?
O4 N4 Ag1 115.39(18) . 2_646 ?
C1 N4 Ag1 126.3(2) . 2_646 ?
C1 N4 O4 105.4(3) . . ?
C3 O5 N1 117.9(3) . 3_666 ?
N006 C4 H4 118.1 . . ?
O1 C4 N006 123.7(3) . . ?
O1 C4 H4 118.1 . . ?
N006 C5 H5A 109.5 . . ?
N006 C5 H5B 109.5 . . ?
N006 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N006 C6 H6A 109.5 . . ?
N006 C6 H6B 109.5 . . ?
N006 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N2 C1 C2 -31.1(4) . . . . ?
Ag1 N2 C1 N4 146.1(3) . . . . ?
Ag1 O1 C4 N006 -165.0(3) . . . . ?
O3 N3 N2 Ag1 -170.6(2) . . . . ?
O3 N3 N2 C1 -12.1(4) . . . . ?
N3 N2 C1 C2 175.3(3) . . . . ?
N3 N2 C1 N4 -7.5(5) . . . . ?
N2 C1 C2 N5 178.0(3) . . . . ?
N2 C1 C2 C3 -3.5(5) . . . . ?
N2 C1 N4 Ag1 -38.8(5) . . . 2_646 ?
N2 C1 N4 O4 -177.7(3) . . . . ?
O2 N3 N2 Ag1 11.0(3) . . . . ?
O2 N3 N2 C1 169.5(3) . . . . ?
C1 C2 N5 O4 -0.2(3) . . . . ?
C1 C2 C3 N1 2.3(5) . . . . ?
C1 C2 C3 O5 -178.1(3) . . . . ?
C2 C1 N4 Ag1 138.7(2) . . . 2_646 ?
C2 C1 N4 O4 -0.2(3) . . . . ?
C2 C3 N1 Ag1 27.4(4) . . . . ?
C2 C3 N1 O5 -179.6(3) . . . 3_666 ?
C2 C3 O5 N1 179.5(3) . . . 3_666 ?
N5 O4 N4 Ag1 -144.0(2) . . . 2_646 ?
N5 O4 N4 C1 0.1(3) . . . . ?
N5 C2 C3 N1 -179.3(3) . . . . ?
N5 C2 C3 O5 0.2(4) . . . . ?
C3 C2 N5 O4 -178.9(3) . . . . ?
N1 C3 O5 N1 -0.9(6) . . . 3_666 ?
N4 O4 N5 C2 0.1(3) . . . . ?
N4 C1 C2 N5 0.3(4) . . . . ?
N4 C1 C2 C3 178.7(3) . . . . ?
O5 C3 N1 Ag1 -152.1(3) . . . . ?
O5 C3 N1 O5 0.9(6) . . . 3_666 ?
C5 N006 C4 O1 2.0(6) . . . . ?
C6 N006 C4 O1 -177.2(4) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1545528'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2017-08-09 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         'C6 Ag2 N10 O8'
_chemical_formula_sum            'C6 Ag2 N10 O8'
_chemical_formula_weight         555.90

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'
Ag Ag -0.8971 1.1015 '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'

_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                   8.6085(12)
_cell_length_b                   8.3879(10)
_cell_length_c                   8.7084(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.777(5)
_cell_angle_gamma                90
_cell_volume                     619.68(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    841
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      23.94

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.979
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.242
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3540
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.076
_diffrn_reflns_theta_max         25.280
_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             1124
_reflns_number_gt                812
_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)+(0.0166P)²+0.5502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1124
_refine_ls_number_parameters     128
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.036
_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
Ag1 Ag -0.27065(6) 0.36234(6) 0.58492(7) 0.02688(18) Uani 1 1 d . . . . .
C1 C 0.3584(7) 0.4893(8) 0.9243(7) 0.0176(15) Uani 1 1 d . U . . .
C2 C 0.0555(7) 0.4132(7) 0.8358(7) 0.0161(15) Uani 1 1 d . . . . .
C3 C 0.1997(7) 0.4973(7) 0.8276(7) 0.0142(14) Uani 1 1 d . . . . .
N1 N 0.3881(6) 0.3937(6) 1.0365(6) 0.0210(12) Uani 1 1 d . U . . .
N2 N -0.0541(6) 0.4715(6) 0.7277(6) 0.0200(13) Uani 1 1 d . . . . .
N3 N 0.1759(6) 0.6015(6) 0.7161(6) 0.0218(13) Uani 1 1 d . . . . .
N4 N 0.0470(6) 0.2958(5) 0.9445(6) 0.0154(12) Uani 1 1 d . . . . .
N5 N -0.0979(6) 0.2363(6) 0.9549(6) 0.0203(13) Uani 1 1 d . . . . .
O2 O 0.0205(5) 0.5882(5) 0.6526(5) 0.0236(11) Uani 1 1 d . . . . .
O3 O -0.2201(5) 0.2916(5) 0.8777(5) 0.0276(12) Uani 1 1 d . . . . .
O4 O -0.0979(5) 0.1275(5) 1.0515(5) 0.0271(11) Uani 1 1 d . . . . .
O1 O 0.5544(15) 0.376(2) 1.1005(19) 0.021(3) Uani 0.53(3) 1 d . U P A 1
O1' O 0.5313(17) 0.434(2) 1.147(2) 0.020(3) Uani 0.47(3) 1 d . U P A 2


_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 N4 2.251(5) 4_565 ?
Ag1 N2 2.253(5) . ?
Ag1 O3 2.582(5) . ?
Ag1 N1 2.618(5) 4_565 ?
C1 N1 1.256(7) . ?
C1 O1' 1.378(15) 3_667 ?
C1 O1 1.397(14) 3_667 ?
C1 C3 1.479(8) . ?
C2 N2 1.309(7) . ?
C2 N4 1.377(7) . ?
C2 C3 1.441(8) . ?
C3 N3 1.297(7) . ?
N1 O1 1.453(12) . ?
N1 O1' 1.466(15) . ?
N1 Ag1 2.618(5) 4_666 ?
N2 O2 1.393(6) . ?
N3 O2 1.363(6) . ?
N4 N5 1.361(7) . ?
N4 Ag1 2.251(5) 4_666 ?
N5 O3 1.238(6) . ?
N5 O4 1.241(6) . ?
O1 C1 1.397(14) 3_667 ?
O1' C1 1.378(15) 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
N4 Ag1 N2 167.15(17) 4_565 . ?
N4 Ag1 O3 112.70(16) 4_565 . ?
N2 Ag1 O3 64.12(16) . . ?
N4 Ag1 N1 76.36(16) 4_565 4_565 ?
N2 Ag1 N1 90.95(17) . 4_565 ?
O3 Ag1 N1 88.01(15) . 4_565 ?
N1 C1 O1' 125.6(8) . 3_667 ?
N1 C1 O1 126.5(7) . 3_667 ?
N1 C1 C3 121.2(6) . . ?
O1' C1 C3 111.3(7) 3_667 . ?
O1 C1 C3 110.1(7) 3_667 . ?
N2 C2 N4 130.2(6) . . ?
N2 C2 C3 107.7(5) . . ?
N4 C2 C3 122.1(6) . . ?
N3 C3 C2 109.8(5) . . ?
N3 C3 C1 118.1(6) . . ?
C2 C3 C1 132.1(6) . . ?
C1 N1 O1 115.0(6) . . ?
C1 N1 O1' 113.6(7) . . ?
C1 N1 Ag1 127.3(4) . 4_666 ?
O1 N1 Ag1 111.1(6) . 4_666 ?
O1' N1 Ag1 119.1(6) . 4_666 ?
C2 N2 O2 105.5(5) . . ?
C2 N2 Ag1 132.3(4) . . ?
O2 N2 Ag1 115.5(3) . . ?
C3 N3 O2 105.6(5) . . ?
N5 N4 C2 117.7(5) . . ?
N5 N4 Ag1 108.1(4) . 4_666 ?
C2 N4 Ag1 133.0(4) . 4_666 ?
O3 N5 O4 123.1(5) . . ?
O3 N5 N4 122.0(5) . . ?
O4 N5 N4 114.8(5) . . ?
N3 O2 N2 111.5(4) . . ?
N5 O3 Ag1 127.4(4) . . ?
C1 O1 N1 112.1(10) 3_667 . ?
C1 O1' N1 112.4(11) 3_667 . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.159

