# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1415420'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H14 Ag3 N5 O12'
_chemical_formula_weight         671.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pca2(1) '

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

_cell_length_a                   16.521(5)
_cell_length_b                   8.034(3)
_cell_length_c                   11.901(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1579.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7374
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.41
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5510
_exptl_absorpt_correction_T_max  0.7049
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12866
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.44
_reflns_number_total             3501
_reflns_number_gt                3184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0729P)²+5.2716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_number_reflns         3501
_refine_ls_number_parameters     245
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1156
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.74582(4) 0.26439(6) 1.06057(10) 0.0641(3) Uani 1 1 d . . .
Ag1 Ag 0.6545(4) 0.2652(3) 0.8275(2) 0.0411(10) Uani 0.307(7) 1 d PU . 1
Ag1' Ag 0.6080(2) 0.26212(13) 0.82693(10) 0.0551(7) Uani 0.693(7) 1 d PU . 2
Ag3 Ag 0.54143(5) 0.24960(7) 1.09782(7) 0.0535(2) Uani 1 1 d . . .
C1 C 0.5628(4) 0.8542(7) 0.9371(6) 0.0277(12) Uani 1 1 d . . .
H1A H 0.5630 0.8916 0.8596 0.033 Uiso 1 1 calc R . .
H1B H 0.5154 0.9001 0.9737 0.033 Uiso 1 1 calc R . .
C2 C 0.5592(4) 0.6657(7) 0.9406(7) 0.0321(14) Uani 1 1 d . . .
H2A H 0.5126 0.6303 0.9840 0.038 Uiso 1 1 calc R . .
H2B H 0.5537 0.6222 0.8649 0.038 Uiso 1 1 calc R . .
C3 C 0.7111(4) 0.8494(7) 0.9337(6) 0.0288(13) Uani 1 1 d . . .
H3A H 0.7135 0.8978 0.8591 0.035 Uiso 1 1 calc R . .
H3B H 0.7599 0.8809 0.9739 0.035 Uiso 1 1 calc R . .
C4 C 0.7064(4) 0.6624(7) 0.9249(7) 0.0340(15) Uani 1 1 d . . .
H4A H 0.7561 0.6133 0.9525 0.041 Uiso 1 1 calc R . .
H4B H 0.6997 0.6303 0.8468 0.041 Uiso 1 1 calc R . .
C5 C 0.6387(4) 0.8491(7) 1.1138(5) 0.0260(12) Uani 1 1 d . . .
H5A H 0.5904 0.8857 1.1532 0.031 Uiso 1 1 calc R . .
H5B H 0.6855 0.8922 1.1534 0.031 Uiso 1 1 calc R . .
C6 C 0.6417(5) 0.6602(8) 1.1120(5) 0.0326(14) Uani 1 1 d . . .
H6A H 0.6922 0.6222 1.1449 0.039 Uiso 1 1 calc R . .
H6B H 0.5974 0.6155 1.1561 0.039 Uiso 1 1 calc R . .
N1 N 0.6377(3) 0.9148(6) 0.9952(4) 0.0205(9) Uani 1 1 d . . .
N2 N 0.6354(3) 0.5995(6) 0.9933(4) 0.0216(10) Uani 1 1 d . . .
N3 N 0.6082(3) 0.4996(7) 0.6184(5) 0.0312(12) Uani 1 1 d . . .
N4 N 0.6419(4) 0.2103(8) 1.3352(6) 0.0372(14) Uani 1 1 d . . .
N5 N 0.6148(4) -0.0058(8) 0.6496(5) 0.0384(14) Uani 1 1 d U . .
O1 O 0.6382(3) 1.0887(5) 0.9944(4) 0.0271(9) Uani 1 1 d . . .
O2 O 0.6336(3) 0.4259(5) 0.9902(4) 0.0276(9) Uani 1 1 d . . .
O3 O 0.6705(4) 0.4491(8) 0.6707(5) 0.0498(15) Uani 1 1 d . . .
O4 O 0.6117(4) 0.5221(9) 0.5164(5) 0.0509(14) Uani 1 1 d . . .
O5 O 0.5459(3) 0.5252(9) 0.6736(6) 0.0530(15) Uani 1 1 d . . .
O6 O 0.5787(4) 0.1650(12) 1.2852(7) 0.078(2) Uani 1 1 d . . .
O7 O 0.6896(5) 0.3087(11) 1.2925(8) 0.083(2) Uani 1 1 d . . .
O8 O 0.6512(6) 0.1523(11) 1.4293(7) 0.080(2) Uani 1 1 d . . .
O9 O 0.6823(4) 0.0393(9) 0.6839(5) 0.0541(16) Uani 1 1 d . . .
O10 O 0.6056(7) -0.1324(11) 0.5975(8) 0.099(3) Uani 1 1 d U . .
O11 O 0.5564(4) 0.0823(12) 0.6730(7) 0.081(2) Uani 1 1 d U . .
O1W O 0.4416(10) 0.2177(13) 0.8566(10) 0.102(4) Uani 1 1 d . . .
H1WB H 0.4474 0.3226 0.8531 0.154 Uiso 1 1 d R . .
H1WC H 0.4033 0.1944 0.9016 0.154 Uiso 1 1 d 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
Ag2 O1 2.403(4) 1_545 ?
Ag2 O2 2.413(5) . ?
Ag2 O3 2.414(6) 3_655 ?
Ag2 O8 2.480(9) 3_654 ?
Ag2 Ag1 3.158(4) . ?
Ag1 O2 2.353(5) . ?
Ag1 O3 2.395(7) . ?
Ag1 O1 2.456(5) 1_545 ?
Ag1 O9 2.534(8) . ?
Ag1' O2 2.384(5) . ?
Ag1' O1 2.483(5) 1_545 ?
Ag1' O11 2.484(9) . ?
Ag3 O1 2.396(4) 1_545 ?
Ag3 O6 2.412(9) . ?
Ag3 O2 2.442(5) . ?
Ag3 O5 2.484(6) 2_665 ?
C1 N1 1.500(8) . ?
C1 C2 1.516(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.504(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(9) . ?
C3 N1 1.510(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.514(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.507(8) . ?
C5 C6 1.518(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.498(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N1 O1 1.397(6) . ?
N2 O2 1.396(7) . ?
N3 O4 1.230(8) . ?
N3 O5 1.239(8) . ?
N3 O3 1.269(8) . ?
N4 O8 1.222(10) . ?
N4 O7 1.226(10) . ?
N4 O6 1.255(10) . ?
N5 O10 1.201(10) . ?
N5 O11 1.229(10) . ?
N5 O9 1.241(9) . ?
O1 Ag3 2.396(4) 1_565 ?
O1 Ag2 2.403(4) 1_565 ?
O1 Ag1 2.456(5) 1_565 ?
O1 Ag1' 2.483(5) 1_565 ?
O3 Ag2 2.414(6) 3_654 ?
O5 Ag3 2.484(6) 2_664 ?
O8 Ag2 2.480(9) 3_655 ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8499 . ?

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 Ag2 O2 68.49(17) 1_545 . ?
O1 Ag2 O3 164.25(18) 1_545 3_655 ?
O2 Ag2 O3 107.32(19) . 3_655 ?
O1 Ag2 O8 95.1(3) 1_545 3_654 ?
O2 Ag2 O8 120.3(2) . 3_654 ?
O3 Ag2 O8 99.9(3) 3_655 3_654 ?
O1 Ag2 Ag1 50.21(13) 1_545 . ?
O2 Ag2 Ag1 47.69(13) . . ?
O3 Ag2 Ag1 138.49(17) 3_655 . ?
O8 Ag2 Ag1 77.0(2) 3_654 . ?
O2 Ag1 O3 108.6(2) . . ?
O2 Ag1 O1 68.58(18) . 1_545 ?
O3 Ag1 O1 177.2(2) . 1_545 ?
O2 Ag1 O9 167.0(2) . . ?
O3 Ag1 O9 84.1(3) . . ?
O1 Ag1 O9 98.7(2) 1_545 . ?
O2 Ag1 Ag2 49.33(13) . . ?
O3 Ag1 Ag2 129.3(2) . . ?
O1 Ag1 Ag2 48.74(12) 1_545 . ?
O9 Ag1 Ag2 120.3(2) . . ?
O2 Ag1' O1 67.66(17) . 1_545 ?
O2 Ag1' O11 169.4(3) . . ?
O1 Ag1' O11 109.6(2) 1_545 . ?
O1 Ag3 O6 98.8(3) 1_545 . ?
O1 Ag3 O2 68.14(17) 1_545 . ?
O6 Ag3 O2 119.3(2) . . ?
O1 Ag3 O5 165.3(2) 1_545 2_665 ?
O6 Ag3 O5 91.0(3) . 2_665 ?
O2 Ag3 O5 97.5(2) . 2_665 ?
N1 C1 C2 110.2(5) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 109.4(4) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 N1 109.8(4) . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 N2 109.6(4) . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
N2 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 C6 109.7(4) . . ?
N1 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C5 109.7(5) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O1 N1 C1 109.0(4) . . ?
O1 N1 C5 110.9(4) . . ?
C1 N1 C5 109.1(5) . . ?
O1 N1 C3 109.9(4) . . ?
C1 N1 C3 109.0(5) . . ?
C5 N1 C3 108.9(5) . . ?
O2 N2 C6 110.6(4) . . ?
O2 N2 C2 108.9(4) . . ?
C6 N2 C2 109.6(5) . . ?
O2 N2 C4 109.7(4) . . ?
C6 N2 C4 110.1(5) . . ?
C2 N2 C4 107.8(5) . . ?
O4 N3 O5 122.6(6) . . ?
O4 N3 O3 119.5(7) . . ?
O5 N3 O3 117.9(7) . . ?
O8 N4 O7 123.0(9) . . ?
O8 N4 O6 115.3(8) . . ?
O7 N4 O6 121.7(9) . . ?
O10 N5 O11 120.4(9) . . ?
O10 N5 O9 122.0(9) . . ?
O11 N5 O9 117.5(8) . . ?
N1 O1 Ag3 122.2(3) . 1_565 ?
N1 O1 Ag2 126.1(3) . 1_565 ?
Ag3 O1 Ag2 90.49(16) 1_565 1_565 ?
N1 O1 Ag1 125.7(3) . 1_565 ?
Ag3 O1 Ag1 100.21(18) 1_565 1_565 ?
Ag2 O1 Ag1 81.05(18) 1_565 1_565 ?
N1 O1 Ag1' 124.4(3) . 1_565 ?
Ag3 O1 Ag1' 88.60(16) 1_565 1_565 ?
Ag2 O1 Ag1' 94.70(16) 1_565 1_565 ?
Ag1 O1 Ag1' 17.91(9) 1_565 1_565 ?
N2 O2 Ag1 124.5(4) . . ?
N2 O2 Ag1' 125.2(4) . . ?
Ag1 O2 Ag1' 18.68(9) . . ?
N2 O2 Ag2 120.8(3) . . ?
Ag1 O2 Ag2 82.98(19) . . ?
Ag1' O2 Ag2 97.04(18) . . ?
N2 O2 Ag3 125.4(3) . . ?
Ag1 O2 Ag3 101.85(19) . . ?
Ag1' O2 Ag3 89.82(16) . . ?
Ag2 O2 Ag3 89.15(15) . . ?
N3 O3 Ag1 119.3(5) . . ?
N3 O3 Ag2 113.3(5) . 3_654 ?
Ag1 O3 Ag2 96.1(2) . 3_654 ?
N3 O5 Ag3 114.3(5) . 2_664 ?
N4 O6 Ag3 124.7(6) . . ?
N4 O8 Ag2 121.7(7) . 3_655 ?
N5 O9 Ag1 105.6(5) . . ?
N5 O11 Ag1' 103.5(6) . . ?
H1WB O1W H1WC 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
O1 Ag2 Ag1 O2 96.5(3) 1_545 . . . ?
O3 Ag2 Ag1 O2 -65.1(3) 3_655 . . . ?
O8 Ag2 Ag1 O2 -155.4(3) 3_654 . . . ?
O1 Ag2 Ag1 O3 177.3(3) 1_545 . . . ?
O2 Ag2 Ag1 O3 80.8(3) . . . . ?
O3 Ag2 Ag1 O3 15.7(4) 3_655 . . . ?
O8 Ag2 Ag1 O3 -74.6(3) 3_654 . . . ?
O2 Ag2 Ag1 O1 -96.5(3) . . . 1_545 ?
O3 Ag2 Ag1 O1 -161.6(3) 3_655 . . 1_545 ?
O8 Ag2 Ag1 O1 108.1(2) 3_654 . . 1_545 ?
O1 Ag2 Ag1 O9 -73.8(3) 1_545 . . . ?
O2 Ag2 Ag1 O9 -170.3(3) . . . . ?
O3 Ag2 Ag1 O9 124.6(3) 3_655 . . . ?
O8 Ag2 Ag1 O9 34.3(3) 3_654 . . . ?
N1 C1 C2 N2 -4.5(7) . . . . ?
N1 C3 C4 N2 -7.3(7) . . . . ?
N1 C5 C6 N2 -5.0(7) . . . . ?
C2 C1 N1 O1 -177.9(5) . . . . ?
C2 C1 N1 C5 -56.6(6) . . . . ?
C2 C1 N1 C3 62.1(6) . . . . ?
C6 C5 N1 O1 -177.6(5) . . . . ?
C6 C5 N1 C1 62.2(6) . . . . ?
C6 C5 N1 C3 -56.6(6) . . . . ?
C4 C3 N1 O1 -174.5(5) . . . . ?
C4 C3 N1 C1 -55.1(7) . . . . ?
C4 C3 N1 C5 63.8(6) . . . . ?
C5 C6 N2 O2 -176.7(5) . . . . ?
C5 C6 N2 C2 -56.5(6) . . . . ?
C5 C6 N2 C4 61.9(6) . . . . ?
C1 C2 N2 O2 -176.6(5) . . . . ?
C1 C2 N2 C6 62.2(7) . . . . ?
C1 C2 N2 C4 -57.7(7) . . . . ?
C3 C4 N2 O2 -176.8(5) . . . . ?
C3 C4 N2 C6 -54.8(7) . . . . ?
C3 C4 N2 C2 64.8(7) . . . . ?
C1 N1 O1 Ag3 67.0(5) . . . 1_565 ?
C5 N1 O1 Ag3 -53.1(5) . . . 1_565 ?
C3 N1 O1 Ag3 -173.5(4) . . . 1_565 ?
C1 N1 O1 Ag2 -174.8(4) . . . 1_565 ?
C5 N1 O1 Ag2 65.0(5) . . . 1_565 ?
C3 N1 O1 Ag2 -55.4(6) . . . 1_565 ?
C1 N1 O1 Ag1 -68.2(6) . . . 1_565 ?
C5 N1 O1 Ag1 171.7(4) . . . 1_565 ?
C3 N1 O1 Ag1 51.2(6) . . . 1_565 ?
C1 N1 O1 Ag1' -46.3(6) . . . 1_565 ?
C5 N1 O1 Ag1' -166.4(4) . . . 1_565 ?
C3 N1 O1 Ag1' 73.1(6) . . . 1_565 ?
C6 N2 O2 Ag1 -165.0(4) . . . . ?
C2 N2 O2 Ag1 74.4(6) . . . . ?
C4 N2 O2 Ag1 -43.4(7) . . . . ?
C6 N2 O2 Ag1' 172.1(4) . . . . ?
C2 N2 O2 Ag1' 51.6(6) . . . . ?
C4 N2 O2 Ag1' -66.2(6) . . . . ?
C6 N2 O2 Ag2 -61.4(5) . . . . ?
C2 N2 O2 Ag2 178.1(4) . . . . ?
C4 N2 O2 Ag2 60.3(6) . . . . ?
C6 N2 O2 Ag3 52.3(6) . . . . ?
C2 N2 O2 Ag3 -68.2(6) . . . . ?
C4 N2 O2 Ag3 174.0(4) . . . . ?
O3 Ag1 O2 N2 -3.5(5) . . . . ?
O1 Ag1 O2 N2 176.1(4) 1_545 . . . ?
O9 Ag1 O2 N2 162.9(13) . . . . ?
Ag2 Ag1 O2 N2 122.7(5) . . . . ?
O3 Ag1 O2 Ag1' 95.2(3) . . . . ?
O1 Ag1 O2 Ag1' -85.2(3) 1_545 . . . ?
O9 Ag1 O2 Ag1' -98.4(14) . . . . ?
Ag2 Ag1 O2 Ag1' -138.6(2) . . . . ?
O3 Ag1 O2 Ag2 -126.3(3) . . . . ?
O1 Ag1 O2 Ag2 53.36(16) 1_545 . . . ?
O9 Ag1 O2 Ag2 40.2(14) . . . . ?
O3 Ag1 O2 Ag3 146.1(3) . . . . ?
O1 Ag1 O2 Ag3 -34.3(2) 1_545 . . . ?
O9 Ag1 O2 Ag3 -47.4(15) . . . . ?
Ag2 Ag1 O2 Ag3 -87.65(17) . . . . ?
O1 Ag1' O2 N2 177.3(4) 1_545 . . . ?
O11 Ag1' O2 N2 -105.9(14) . . . . ?
O1 Ag1' O2 Ag1 82.9(3) 1_545 . . . ?
O11 Ag1' O2 Ag1 159.7(14) . . . . ?
O1 Ag1' O2 Ag2 41.43(16) 1_545 . . . ?
O11 Ag1' O2 Ag2 118.3(13) . . . . ?
O1 Ag1' O2 Ag3 -47.69(15) 1_545 . . . ?
O11 Ag1' O2 Ag3 29.1(14) . . . . ?
O1 Ag2 O2 N2 178.6(4) 1_545 . . . ?
O3 Ag2 O2 N2 14.7(4) 3_655 . . . ?
O8 Ag2 O2 N2 -98.3(5) 3_654 . . . ?
Ag1 Ag2 O2 N2 -126.2(4) . . . . ?
O1 Ag2 O2 Ag1 -55.14(18) 1_545 . . . ?
O3 Ag2 O2 Ag1 140.97(19) 3_655 . . . ?
O8 Ag2 O2 Ag1 28.0(3) 3_654 . . . ?
O1 Ag2 O2 Ag1' -42.81(17) 1_545 . . . ?
O3 Ag2 O2 Ag1' 153.31(18) 3_655 . . . ?
O8 Ag2 O2 Ag1' 40.3(3) 3_654 . . . ?
Ag1 Ag2 O2 Ag1' 12.33(8) . . . . ?
O1 Ag2 O2 Ag3 46.90(16) 1_545 . . . ?
O3 Ag2 O2 Ag3 -116.98(17) 3_655 . . . ?
O8 Ag2 O2 Ag3 130.0(3) 3_654 . . . ?
Ag1 Ag2 O2 Ag3 102.05(19) . . . . ?
O1 Ag3 O2 N2 -175.3(4) 1_545 . . . ?
O6 Ag3 O2 N2 -87.4(5) . . . . ?
O5 Ag3 O2 N2 8.0(5) 2_665 . . . ?
O1 Ag3 O2 Ag1 35.4(2) 1_545 . . . ?
O6 Ag3 O2 Ag1 123.3(3) . . . . ?
O5 Ag3 O2 Ag1 -141.3(2) 2_665 . . . ?
O1 Ag3 O2 Ag1' 49.79(16) 1_545 . . . ?
O6 Ag3 O2 Ag1' 137.7(3) . . . . ?
O5 Ag3 O2 Ag1' -126.91(19) 2_665 . . . ?
O1 Ag3 O2 Ag2 -47.25(16) 1_545 . . . ?
O6 Ag3 O2 Ag2 40.7(3) . . . . ?
O5 Ag3 O2 Ag2 136.05(17) 2_665 . . . ?
O4 N3 O3 Ag1 -145.4(6) . . . . ?
O5 N3 O3 Ag1 35.0(8) . . . . ?
O4 N3 O3 Ag2 -33.4(8) . . . 3_654 ?
O5 N3 O3 Ag2 147.0(5) . . . 3_654 ?
O2 Ag1 O3 N3 -86.7(6) . . . . ?
O1 Ag1 O3 N3 -94(7) 1_545 . . . ?
O9 Ag1 O3 N3 96.3(6) . . . . ?
Ag2 Ag1 O3 N3 -138.9(5) . . . . ?
O2 Ag1 O3 Ag2 152.3(3) . . . 3_654 ?
O1 Ag1 O3 Ag2 145(7) 1_545 . . 3_654 ?
O9 Ag1 O3 Ag2 -24.7(3) . . . 3_654 ?
Ag2 Ag1 O3 Ag2 100.1(2) . . . 3_654 ?
O4 N3 O5 Ag3 -30.7(9) . . . 2_664 ?
O3 N3 O5 Ag3 148.8(5) . . . 2_664 ?
O8 N4 O6 Ag3 -178.9(7) . . . . ?
O7 N4 O6 Ag3 2.7(14) . . . . ?
O1 Ag3 O6 N4 72.6(8) 1_545 . . . ?
O2 Ag3 O6 N4 2.9(10) . . . . ?
O5 Ag3 O6 N4 -96.3(8) 2_665 . . . ?
O7 N4 O8 Ag2 11.3(14) . . . 3_655 ?
O6 N4 O8 Ag2 -167.1(7) . . . 3_655 ?
O10 N5 O9 Ag1 -165.2(7) . . . . ?
O11 N5 O9 Ag1 13.2(8) . . . . ?
O2 Ag1 O9 N5 99.8(15) . . . . ?
O3 Ag1 O9 N5 -93.0(5) . . . . ?
O1 Ag1 O9 N5 87.5(5) 1_545 . . . ?
Ag2 Ag1 O9 N5 134.4(4) . . . . ?
O10 N5 O11 Ag1' 162.3(7) . . . . ?
O9 N5 O11 Ag1' -16.2(8) . . . . ?
O2 Ag1' O11 N5 -138.6(11) . . . . ?
O1 Ag1' O11 N5 -65.7(6) 1_545 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.808
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.354
####################################################################### 
# 
# 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_111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1547532'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 Ca Cl2 N2 O6'
_chemical_formula_weight         327.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4/mmm

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

_cell_length_a                   8.8232(3)
_cell_length_b                   8.8232(3)
_cell_length_c                   9.5989(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     747.26(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1854
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      27.30

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             344
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2940
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.38
_reflns_number_total             281
_reflns_number_gt                264
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0887P)²+2.3761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         281
_refine_ls_number_parameters     28
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.0000 0.0000 0.0000 0.0263(7) Uani 1 16 d S . .
Cl2 Cl 0.0000 0.5000 0.2500 0.0380(7) Uani 1 8 d S . .
O1 O 0.0000 0.2681(6) 0.0000 0.0638(19) Uani 1 4 d SU . .
H1A H 0.0635 0.3044 0.0740 0.077 Uiso 0.25 1 d PR . .
H1B H -0.1015 0.3044 0.0136 0.077 Uiso 0.25 1 d PR . .
O2 O 0.0000 0.0000 0.2268(7) 0.064(3) Uani 1 8 d SU . .
N1 N 0.0000 0.0000 0.3682(8) 0.041(2) Uani 1 8 d SU . .
C1A C 0.1204(9) 0.1204(9) 0.4196(11) 0.051(2) Uani 0.50 2 d SPU . .
H1AA H 0.0945 0.2197 0.3853 0.061 Uiso 0.25 1 d PR . .
H1AB H 0.2193 0.0949 0.3853 0.061 Uiso 0.25 1 d PR . .
C1B C 0.0000 -0.138(3) 0.419(2) 0.053(5) Uani 0.25 2 d SPU . .
H1BA H 0.0880 -0.1913 0.3864 0.064 Uiso 0.125 1 d PR . .
H1BB H -0.0880 -0.1913 0.3864 0.064 Uiso 0.125 1 d PR . .


_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
Ca1 O2 2.177(7) . ?
Ca1 O2 2.177(7) 17 ?
Ca1 O1 2.366(6) . ?
Ca1 O1 2.366(6) 18 ?
Ca1 O1 2.366(6) 2 ?
Ca1 O1 2.366(6) 17 ?
O1 H1A 0.9600 . ?
O1 H1B 0.9600 . ?
O2 N1 1.358(9) . ?
N1 C1B 1.31(2) . ?
N1 C1B 1.31(2) 3 ?
N1 C1B 1.31(2) 2 ?
N1 C1B 1.31(2) 4 ?
N1 C1A 1.581(11) 3 ?
N1 C1A 1.581(11) 2 ?
N1 C1A 1.581(11) 4 ?
N1 C1A 1.581(11) . ?
C1A C1B 1.074(7) 3 ?
C1A C1B 1.074(7) 2 ?
C1A C1A 1.54(2) 19_556 ?
C1A C1B 1.88(2) 20_556 ?
C1A C1B 1.88(2) 17_556 ?
C1A H1AA 0.9633 . ?
C1A H1AB 0.9591 . ?
C1B C1A 1.074(7) 4 ?
C1B C1A 1.074(7) 3 ?
C1B C1B 1.55(5) 19_556 ?
C1B C1B 1.72(3) 2 ?
C1B C1B 1.72(3) 4 ?
C1B C1A 1.88(2) 18_556 ?
C1B C1A 1.88(2) 17_556 ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?

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
O2 Ca1 O2 180.0 . 17 ?
O2 Ca1 O1 90.0 . . ?
O2 Ca1 O1 90.0 17 . ?
O2 Ca1 O1 90.0 . 18 ?
O2 Ca1 O1 90.0 17 18 ?
O1 Ca1 O1 90.0 . 18 ?
O2 Ca1 O1 90.0 . 2 ?
O2 Ca1 O1 90.0 17 2 ?
O1 Ca1 O1 90.0 . 2 ?
O1 Ca1 O1 180.0 18 2 ?
O2 Ca1 O1 90.0 . 17 ?
O2 Ca1 O1 90.0 17 17 ?
O1 Ca1 O1 180.0 . 17 ?
O1 Ca1 O1 90.0 18 17 ?
O1 Ca1 O1 90.0 2 17 ?
Ca1 O1 H1A 109.5 . . ?
Ca1 O1 H1B 109.5 . . ?
H1A O1 H1B 109.5 . . ?
N1 O2 Ca1 180.000(1) . . ?
C1B N1 C1B 136(2) . 3 ?
C1B N1 C1B 82.0(7) . 2 ?
C1B N1 C1B 82.0(7) 3 2 ?
C1B N1 C1B 82.0(7) . 4 ?
C1B N1 C1B 82.0(7) 3 4 ?
C1B N1 C1B 136(2) 2 4 ?
C1B N1 O2 111.9(11) . . ?
C1B N1 O2 111.9(11) 3 . ?
C1B N1 O2 111.9(11) 2 . ?
C1B N1 O2 111.9(11) 4 . ?
C1B N1 C1A 42.30(12) . 3 ?
C1B N1 C1A 120.5(7) 3 3 ?
C1B N1 C1A 120.5(7) 2 3 ?
C1B N1 C1A 42.30(12) 4 3 ?
O2 N1 C1A 108.2(5) . 3 ?
C1B N1 C1A 120.5(7) . 2 ?
C1B N1 C1A 42.30(12) 3 2 ?
C1B N1 C1A 120.5(7) 2 2 ?
C1B N1 C1A 42.30(12) 4 2 ?
O2 N1 C1A 108.2(5) . 2 ?
C1A N1 C1A 84.4(3) 3 2 ?
C1B N1 C1A 42.30(12) . 4 ?
C1B N1 C1A 120.5(7) 3 4 ?
C1B N1 C1A 42.30(12) 2 4 ?
C1B N1 C1A 120.5(7) 4 4 ?
O2 N1 C1A 108.2(5) . 4 ?
C1A N1 C1A 84.4(3) 3 4 ?
C1A N1 C1A 143.7(9) 2 4 ?
C1B N1 C1A 120.5(7) . . ?
C1B N1 C1A 42.30(12) 3 . ?
C1B N1 C1A 42.30(12) 2 . ?
C1B N1 C1A 120.5(7) 4 . ?
O2 N1 C1A 108.2(5) . . ?
C1A N1 C1A 143.7(9) 3 . ?
C1A N1 C1A 84.4(3) 2 . ?
C1A N1 C1A 84.4(3) 4 . ?
C1B C1A C1B 107(3) 3 2 ?
C1B C1A C1A 90.2(15) 3 19_556 ?
C1B C1A C1A 90.2(15) 2 19_556 ?
C1B C1A N1 55.4(14) 3 . ?
C1B C1A N1 55.4(14) 2 . ?
C1A C1A N1 108.2(5) 19_556 . ?
C1B C1A C1B 99.6(18) 3 20_556 ?
C1B C1A C1B 55.4(18) 2 20_556 ?
C1A C1A C1B 34.8(5) 19_556 20_556 ?
N1 C1A C1B 86.2(8) . 20_556 ?
C1B C1A C1B 55.4(18) 3 17_556 ?
C1B C1A C1B 99.6(18) 2 17_556 ?
C1A C1A C1B 34.8(5) 19_556 17_556 ?
N1 C1A C1B 86.2(8) . 17_556 ?
C1B C1A C1B 54.5(13) 20_556 17_556 ?
C1B C1A H1AA 68.4 3 . ?
C1B C1A H1AA 158.9 2 . ?
C1A C1A H1AA 110.0 19_556 . ?
N1 C1A H1AA 110.2 . . ?
C1B C1A H1AA 144.4 20_556 . ?
C1B C1A H1AA 94.1 17_556 . ?
C1B C1A H1AB 158.9 3 . ?
C1B C1A H1AB 68.5 2 . ?
C1A C1A H1AB 110.1 19_556 . ?
N1 C1A H1AB 110.3 . . ?
C1B C1A H1AB 94.2 20_556 . ?
C1B C1A H1AB 144.5 17_556 . ?
H1AA C1A H1AB 108.2 . . ?
C1A C1B C1A 163(3) 4 3 ?
C1A C1B N1 82.3(14) 4 . ?
C1A C1B N1 82.3(14) 3 . ?
C1A C1B C1B 89.8(15) 4 19_556 ?
C1A C1B C1B 89.8(15) 3 19_556 ?
N1 C1B C1B 111.9(11) . 19_556 ?
C1A C1B C1B 36.6(14) 4 2 ?
C1A C1B C1B 126.6(14) 3 2 ?
N1 C1B C1B 49.0(4) . 2 ?
C1B C1B C1B 90.0 19_556 2 ?
C1A C1B C1B 126.6(14) 4 4 ?
C1A C1B C1B 36.6(14) 3 4 ?
N1 C1B C1B 49.0(4) . 4 ?
C1B C1B C1B 89.999(1) 19_556 4 ?
C1B C1B C1B 90.000(4) 2 4 ?
C1A C1B C1A 55.1(13) 4 18_556 ?
C1A C1B C1A 122.9(18) 3 18_556 ?
N1 C1B C1A 103.2(12) . 18_556 ?
C1B C1B C1A 34.8(5) 19_556 18_556 ?
C1B C1B C1A 62.8(6) 2 18_556 ?
C1B C1B C1A 109.9(7) 4 18_556 ?
C1A C1B C1A 122.9(18) 4 17_556 ?
C1A C1B C1A 55.1(13) 3 17_556 ?
N1 C1B C1A 103.2(12) . 17_556 ?
C1B C1B C1A 34.8(5) 19_556 17_556 ?
C1B C1B C1A 109.9(7) 2 17_556 ?
C1B C1B C1A 62.8(6) 4 17_556 ?
C1A C1B C1A 68.7(9) 18_556 17_556 ?
C1A C1B H1BA 43.3 4 . ?
C1A C1B H1BA 150.7 3 . ?
N1 C1B H1BA 109.3 . . ?
C1B C1B H1BA 109.2 19_556 . ?
C1B C1B H1BA 76.9 2 . ?
C1B C1B H1BA 156.5 4 . ?
C1A C1B H1BA 81.6 18_556 . ?
C1A C1B H1BA 140.0 17_556 . ?
C1A C1B H1BB 150.7 4 . ?
C1A C1B H1BB 43.3 3 . ?
N1 C1B H1BB 109.3 . . ?
C1B C1B H1BB 109.2 19_556 . ?
C1B C1B H1BB 156.5 2 . ?
C1B C1B H1BB 76.9 4 . ?
C1A C1B H1BB 140.0 18_556 . ?
C1A C1B H1BB 81.6 17_556 . ?
H1BA C1B H1BB 107.9 . . ?

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
O2 Ca1 O2 N1 0.0 17 . . . ?
O1 Ca1 O2 N1 0(100) . . . . ?
O1 Ca1 O2 N1 0(100) 18 . . . ?
O1 Ca1 O2 N1 0(100) 2 . . . ?
O1 Ca1 O2 N1 0(100) 17 . . . ?
Ca1 O2 N1 C1B 0(100) . . . . ?
Ca1 O2 N1 C1B 0(100) . . . 3 ?
Ca1 O2 N1 C1B 0(100) . . . 2 ?
Ca1 O2 N1 C1B 0(100) . . . 4 ?
Ca1 O2 N1 C1A 0(100) . . . 3 ?
Ca1 O2 N1 C1A 0(100) . . . 2 ?
Ca1 O2 N1 C1A 0(100) . . . 4 ?
Ca1 O2 N1 C1A 0.0 . . . . ?
C1B N1 C1A C1B -127(3) . . . 3 ?
C1B N1 C1A C1B -154(3) 2 . . 3 ?
C1B N1 C1A C1B -27.6(9) 4 . . 3 ?
O2 N1 C1A C1B 102.8(16) . . . 3 ?
C1A N1 C1A C1B -77.2(16) 3 . . 3 ?
C1A N1 C1A C1B -4.5(18) 2 . . 3 ?
C1A N1 C1A C1B -149.9(16) 4 . . 3 ?
C1B N1 C1A C1B 27.6(9) . . . 2 ?
C1B N1 C1A C1B 154(3) 3 . . 2 ?
C1B N1 C1A C1B 127(3) 4 . . 2 ?
O2 N1 C1A C1B -102.8(16) . . . 2 ?
C1A N1 C1A C1B 77.2(16) 3 . . 2 ?
C1A N1 C1A C1B 149.9(16) 2 . . 2 ?
C1A N1 C1A C1B 4.5(18) 4 . . 2 ?
C1B N1 C1A C1A -49.6(10) . . . 19_556 ?
C1B N1 C1A C1A 77.2(16) 3 . . 19_556 ?
C1B N1 C1A C1A -77.2(16) 2 . . 19_556 ?
C1B N1 C1A C1A 49.6(10) 4 . . 19_556 ?
O2 N1 C1A C1A 180.0 . . . 19_556 ?
C1A N1 C1A C1A 0.0 3 . . 19_556 ?
C1A N1 C1A C1A 72.7(4) 2 . . 19_556 ?
C1A N1 C1A C1A -72.7(4) 4 . . 19_556 ?
C1B N1 C1A C1B -22.3(13) . . . 20_556 ?
C1B N1 C1A C1B 104.5(17) 3 . . 20_556 ?
C1B N1 C1A C1B -49.9(18) 2 . . 20_556 ?
C1B N1 C1A C1B 76.9(11) 4 . . 20_556 ?
O2 N1 C1A C1B -152.7(6) . . . 20_556 ?
C1A N1 C1A C1B 27.3(6) 3 . . 20_556 ?
C1A N1 C1A C1B 100.0(7) 2 . . 20_556 ?
C1A N1 C1A C1B -45.4(8) 4 . . 20_556 ?
C1B N1 C1A C1B -76.9(11) . . . 17_556 ?
C1B N1 C1A C1B 49.9(18) 3 . . 17_556 ?
C1B N1 C1A C1B -104.5(17) 2 . . 17_556 ?
C1B N1 C1A C1B 22.3(13) 4 . . 17_556 ?
O2 N1 C1A C1B 152.7(6) . . . 17_556 ?
C1A N1 C1A C1B -27.3(6) 3 . . 17_556 ?
C1A N1 C1A C1B 45.4(8) 2 . . 17_556 ?
C1A N1 C1A C1B -100.0(7) 4 . . 17_556 ?
C1B N1 C1B C1A -86.7(13) 3 . . 4 ?
C1B N1 C1B C1A -17(2) 2 . . 4 ?
C1B N1 C1B C1A -156.3(7) 4 . . 4 ?
O2 N1 C1B C1A 93.3(13) . . . 4 ?
C1A N1 C1B C1A -173(3) 3 . . 4 ?
C1A N1 C1B C1A -137.9(12) 2 . . 4 ?
C1A N1 C1B C1A -35.4(17) . . . 4 ?
C1B N1 C1B C1A 86.7(13) 3 . . 3 ?
C1B N1 C1B C1A 156.3(7) 2 . . 3 ?
C1B N1 C1B C1A 17(2) 4 . . 3 ?
O2 N1 C1B C1A -93.3(13) . . . 3 ?
C1A N1 C1B C1A 35.4(17) 2 . . 3 ?
C1A N1 C1B C1A 173(3) 4 . . 3 ?
C1A N1 C1B C1A 137.9(12) . . . 3 ?
C1B N1 C1B C1B 0.000(3) 3 . . 19_556 ?
C1B N1 C1B C1B 69.6(9) 2 . . 19_556 ?
C1B N1 C1B C1B -69.6(9) 4 . . 19_556 ?
O2 N1 C1B C1B 180.000(2) . . . 19_556 ?
C1A N1 C1B C1B -86.7(13) 3 . . 19_556 ?
C1A N1 C1B C1B -51.2(6) 2 . . 19_556 ?
C1A N1 C1B C1B 86.7(13) 4 . . 19_556 ?
C1A N1 C1B C1B 51.2(6) . . . 19_556 ?
C1B N1 C1B C1B -69.6(9) 3 . . 2 ?
C1B N1 C1B C1B -139.1(17) 4 . . 2 ?
O2 N1 C1B C1B 110.4(9) . . . 2 ?
C1A N1 C1B C1B -156.3(7) 3 . . 2 ?
C1A N1 C1B C1B -120.8(14) 2 . . 2 ?
C1A N1 C1B C1B 17(2) 4 . . 2 ?
C1A N1 C1B C1B -18.3(5) . . . 2 ?
C1B N1 C1B C1B 69.6(9) 3 . . 4 ?
C1B N1 C1B C1B 139.1(17) 2 . . 4 ?
O2 N1 C1B C1B -110.4(9) . . . 4 ?
C1A N1 C1B C1B -17(2) 3 . . 4 ?
C1A N1 C1B C1B 18.3(5) 2 . . 4 ?
C1A N1 C1B C1B 156.3(7) 4 . . 4 ?
C1A N1 C1B C1B 120.8(14) . . . 4 ?
C1B N1 C1B C1A -35.4(6) 3 . . 18_556 ?
C1B N1 C1B C1A 34.2(14) 2 . . 18_556 ?
C1B N1 C1B C1A -105.0(5) 4 . . 18_556 ?
O2 N1 C1B C1A 144.6(6) . . . 18_556 ?
C1A N1 C1B C1A -122.1(18) 3 . . 18_556 ?
C1A N1 C1B C1A -86.6(5) 2 . . 18_556 ?
C1A N1 C1B C1A 51.3(10) 4 . . 18_556 ?
C1A N1 C1B C1A 15.8(11) . . . 18_556 ?
C1B N1 C1B C1A 35.4(6) 3 . . 17_556 ?
C1B N1 C1B C1A 105.0(5) 2 . . 17_556 ?
C1B N1 C1B C1A -34.2(14) 4 . . 17_556 ?
O2 N1 C1B C1A -144.6(6) . . . 17_556 ?
C1A N1 C1B C1A -51.3(10) 3 . . 17_556 ?
C1A N1 C1B C1A -15.8(11) 2 . . 17_556 ?
C1A N1 C1B C1A 122.1(18) 4 . . 17_556 ?
C1A N1 C1B C1A 86.6(5) . . . 17_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.38
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.138
####################################################################### 
# 
# 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_172
_database_code_depnum_ccdc_archive 'CCDC 1547534'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 Ca Cl2 N2 O6'
_chemical_formula_weight         327.22

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   cmcm

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

_cell_length_a                   11.659(4)
_cell_length_b                   13.089(4)
_cell_length_c                   9.589(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1463.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6780
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.71

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8051
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6076
_diffrn_reflns_av_R_equivalents  0.1700
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.68
_reflns_number_total             752
_reflns_number_gt                724
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0954P)²+14.5608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         752
_refine_ls_number_parameters     49
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2490
_refine_ls_wR_factor_gt          0.2476
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_restrained_S_all      1.460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.0000 0.23429(16) 0.7500 0.0120(7) Uani 1 4 d S . .
Cl1 Cl 0.27070(18) 0.0000 0.5000 0.0211(7) Uani 1 2 d S . .
O1 O 0.0000 0.2247(5) 0.9758(6) 0.0304(16) Uani 1 2 d SU . .
O1W O 0.1393(7) 0.3637(5) 0.7500 0.0382(19) Uani 1 2 d S . .
H1WA H 0.1136 0.4196 0.8105 0.046 Uiso 0.50 1 d PR . .
H1WB H 0.1496 0.3894 0.6548 0.046 Uiso 0.50 1 d PR . .
O2W O 0.1435(6) 0.1091(5) 0.7500 0.0249(15) Uani 1 2 d S . .
H2WA H 0.2082 0.1326 0.8068 0.030 Uiso 0.50 1 d PR . .
H2WB H 0.1695 0.0971 0.6542 0.030 Uiso 0.50 1 d PR . .
N1 N 0.0000 0.2241(5) 1.1179(7) 0.0188(16) Uani 1 2 d S . .
C1 C 0.0000 0.1177(7) 1.1706(9) 0.037(3) Uani 1 2 d S . .
H1A H 0.0688 0.0814 1.1358 0.044 Uiso 0.50 1 calc PR . .
H1B H -0.0688 0.0814 1.1358 0.044 Uiso 0.50 1 calc PR . .
C2 C 0.1035(8) 0.2744(6) 1.1702(8) 0.046(2) Uani 1 1 d U . .
H2A H 0.1064 0.3456 1.1355 0.056 Uiso 1 1 calc R . .
H2B H 0.1723 0.2381 1.1355 0.056 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
Ca1 O1 2.169(6) . ?
Ca1 O1 2.169(6) 10_557 ?
Ca1 O2W 2.342(6) 11 ?
Ca1 O2W 2.342(6) . ?
Ca1 O1W 2.347(7) 11 ?
Ca1 O1W 2.347(7) . ?
O1 N1 1.363(9) . ?
O1W H1WA 0.9800 . ?
O1W H1WB 0.9800 . ?
O2W H2WA 0.9800 . ?
O2W H2WB 0.9800 . ?
N1 C2 1.464(9) . ?
N1 C2 1.464(9) 11 ?
N1 C1 1.481(11) . ?
C1 C1 1.523(16) 10_558 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.530(16) 10_558 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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 Ca1 O1 173.4(4) . 10_557 ?
O1 Ca1 O2W 87.68(14) . 11 ?
O1 Ca1 O2W 87.68(14) 10_557 11 ?
O1 Ca1 O2W 87.68(14) . . ?
O1 Ca1 O2W 87.68(14) 10_557 . ?
O2W Ca1 O2W 91.2(3) 11 . ?
O1 Ca1 O1W 92.39(14) . 11 ?
O1 Ca1 O1W 92.39(14) 10_557 11 ?
O2W Ca1 O1W 90.6(3) 11 11 ?
O2W Ca1 O1W 178.2(3) . 11 ?
O1 Ca1 O1W 92.39(14) . . ?
O1 Ca1 O1W 92.39(14) 10_557 . ?
O2W Ca1 O1W 178.2(3) 11 . ?
O2W Ca1 O1W 90.6(3) . . ?
O1W Ca1 O1W 87.6(4) 11 . ?
N1 O1 Ca1 177.0(6) . . ?
Ca1 O1W H1WA 109.0 . . ?
Ca1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
Ca1 O2W H2WA 109.3 . . ?
Ca1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
O1 N1 C2 109.9(5) . . ?
O1 N1 C2 109.9(5) . 11 ?
C2 N1 C2 111.1(9) . 11 ?
O1 N1 C1 110.3(6) . . ?
C2 N1 C1 107.8(5) . . ?
C2 N1 C1 107.8(5) 11 . ?
N1 C1 C1 109.9(4) . 10_558 ?
N1 C1 H1A 109.7 . . ?
C1 C1 H1A 109.7 10_558 . ?
N1 C1 H1B 109.7 . . ?
C1 C1 H1B 109.7 10_558 . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C2 110.0(4) . 10_558 ?
N1 C2 H2A 109.7 . . ?
C2 C2 H2A 109.7 10_558 . ?
N1 C2 H2B 109.7 . . ?
C2 C2 H2B 109.7 10_558 . ?
H2A C2 H2B 108.2 . . ?

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
O1 Ca1 O1 N1 180.00(4) 10_557 . . . ?
O2W Ca1 O1 N1 -134.36(17) 11 . . . ?
O2W Ca1 O1 N1 134.36(16) . . . . ?
O1W Ca1 O1 N1 -43.8(2) 11 . . . ?
O1W Ca1 O1 N1 43.8(2) . . . . ?
Ca1 O1 N1 C2 -61.2(5) . . . . ?
Ca1 O1 N1 C2 61.2(5) . . . 11 ?
Ca1 O1 N1 C1 180.00(4) . . . . ?
O1 N1 C1 C1 180.000(3) . . . 10_558 ?
C2 N1 C1 C1 60.0(5) . . . 10_558 ?
C2 N1 C1 C1 -60.0(5) 11 . . 10_558 ?
O1 N1 C2 C2 179.7(4) . . . 10_558 ?
C2 N1 C2 C2 57.9(7) 11 . . 10_558 ?
C1 N1 C2 C2 -60.1(5) . . . 10_558 ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.170
####################################################################### 
# 
# 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_22222
_database_code_depnum_ccdc_archive 'CCDC 1415421'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H14 Ag3 N5 O12'
_chemical_formula_weight         671.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cc   '

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

_cell_length_a                   8.011(3)
_cell_length_b                   16.630(7)
_cell_length_c                   11.630(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.202(5)
_cell_angle_gamma                90.00
_cell_volume                     1549.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5879
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.50
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5454
_exptl_absorpt_correction_T_max  0.7005
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5456
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.59
_reflns_number_total             2356
_reflns_number_gt                2349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0790P)²+10.9052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(7)
_refine_ls_number_reflns         2356
_refine_ls_number_parameters     226
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.69783(14) 0.78655(5) 0.65622(8) 0.0290(3) Uani 1 1 d . . .
Ag2 Ag 0.71504(16) 0.99308(5) 0.69428(12) 0.0344(3) Uani 1 1 d . . .
Ag3 Ag 0.6979(4) 0.8544(5) 0.92906(17) 0.0259(11) Uani 0.66(2) 1 d P . 1
Ag3' Ag 0.6990(11) 0.8962(12) 0.9299(4) 0.031(3) Uani 0.34(2) 1 d P . 2
C1 C 1.116(2) 0.8124(9) 0.8236(14) 0.017(3) Uani 1 1 d U . .
H1A H 1.0614 0.7628 0.7955 0.021 Uiso 1 1 calc R . .
H1B H 1.0912 0.8183 0.9065 0.021 Uiso 1 1 calc R . .
C2 C 1.113(2) 0.8817(8) 0.6354(13) 0.014(3) Uani 1 1 d U . .
H2A H 1.0604 0.9251 0.5898 0.017 Uiso 1 1 calc R . .
H2B H 1.0850 0.8295 0.5995 0.017 Uiso 1 1 calc R . .
C3 C 1.1185(18) 0.9602(8) 0.8136(12) 0.011(3) Uani 1 1 d U . .
H3A H 1.0648 0.9688 0.8891 0.013 Uiso 1 1 calc R . .
H3B H 1.0926 1.0071 0.7641 0.013 Uiso 1 1 calc R . .
C4 C 0.311(2) 0.9528(9) 0.8297(13) 0.015(3) Uani 1 1 d U . .
H4A H 0.3669 1.0031 0.8050 0.018 Uiso 1 1 calc R . .
H4B H 0.3387 0.9432 0.9116 0.018 Uiso 1 1 calc R . .
C5 C 0.3039(18) 0.8064(8) 0.8063(13) 0.012(3) Uani 1 1 d U . .
H5A H 0.3594 0.7954 0.8808 0.014 Uiso 1 1 calc R . .
H5B H 0.3292 0.7614 0.7534 0.014 Uiso 1 1 calc R . .
C6 C 0.3047(19) 0.8932(8) 0.6377(12) 0.011(3) Uani 1 1 d U . .
H6A H 0.3579 0.8532 0.5866 0.013 Uiso 1 1 calc R . .
H6B H 0.3331 0.9476 0.6091 0.013 Uiso 1 1 calc R . .
N1 N 1.0504(17) 0.8840(7) 0.7586(14) 0.009(3) Uani 1 1 d . . .
N2 N 0.3693(18) 0.8832(7) 0.7572(15) 0.012(3) Uani 1 1 d U . .
N3 N 0.9818(17) 1.1341(7) 0.5970(12) 0.018(2) Uani 1 1 d U . .
N4 N 0.4694(16) 1.1381(6) 0.6455(11) 0.016(2) Uani 1 1 d U . .
N5 N 0.7504(15) 0.8955(7) 0.4153(9) 0.014(2) Uani 1 1 d U . .
O1 O 0.8829(14) 0.8831(6) 0.7596(13) 0.014(2) Uani 1 1 d . . .
O2 O 0.5443(14) 0.8839(6) 0.7579(13) 0.015(2) Uani 1 1 d . . .
O3 O 0.9274(14) 1.0663(7) 0.5684(10) 0.020(2) Uani 1 1 d U . .
O4 O 1.1117(16) 1.1405(9) 0.6517(14) 0.045(3) Uani 1 1 d . . .
O5 O 0.8948(19) 1.1947(8) 0.5740(12) 0.036(3) Uani 1 1 d . . .
O6 O 0.4515(15) 1.1340(6) 0.7495(9) 0.022(2) Uani 1 1 d U . .
O7 O 0.5248(16) 1.0778(6) 0.5899(11) 0.029(3) Uani 1 1 d . . .
O8 O 0.4412(15) 1.2019(6) 0.5911(10) 0.020(2) Uani 1 1 d . . .
O9 O 0.7579(17) 0.8268(6) 0.4652(9) 0.032(3) Uani 1 1 d . . .
O10 O 0.8295(19) 0.9024(8) 0.3232(12) 0.037(3) Uani 1 1 d U . .
O11 O 0.6670(15) 0.9481(5) 0.4537(8) 0.030(3) Uani 1 1 d . . .
O1W O 0.6689(19) 0.6947(9) 0.8948(12) 0.047(4) Uani 1 1 d . . .
H1WA H 0.7741 0.6894 0.8894 0.056 Uiso 1 1 d R . .
H1WB H 0.6209 0.6607 0.8513 0.056 Uiso 1 1 d 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
Ag1 O2 2.355(12) . ?
Ag1 O9 2.371(11) . ?
Ag1 O1 2.492(13) . ?
Ag1 O8 2.524(11) 3_545 ?
Ag1 O4 2.525(13) 3_445 ?
Ag1 Ag3 3.368(4) . ?
Ag2 O1 2.392(11) . ?
Ag2 O2 2.392(11) . ?
Ag2 O7 2.402(12) . ?
Ag2 O10 2.470(14) 2_575 ?
Ag2 O3 2.557(11) . ?
Ag2 Ag3' 3.182(11) . ?
Ag3 O2 2.387(15) . ?
Ag3 O5 2.446(16) 2_575 ?
Ag3 O1 2.515(13) . ?
Ag3 O7 2.591(14) 2_575 ?
Ag3' O2 2.358(15) . ?
Ag3' O7 2.370(15) 2_575 ?
Ag3' O1 2.482(14) . ?
Ag3' O3 2.512(13) 2_575 ?
C1 N1 1.51(2) . ?
C1 C5 1.521(17) 1_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.52(2) . ?
C2 C6 1.544(16) 1_655 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.519(17) . ?
C3 C4 1.559(19) 1_655 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.51(2) . ?
C4 C3 1.559(19) 1_455 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.495(19) . ?
C5 C1 1.521(17) 1_455 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.49(2) . ?
C6 C2 1.544(16) 1_455 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N1 O1 1.342(17) . ?
N2 O2 1.402(17) . ?
N3 O4 1.222(18) . ?
N3 O3 1.253(16) . ?
N3 O5 1.254(18) . ?
N4 O6 1.220(17) . ?
N4 O8 1.255(17) . ?
N4 O7 1.274(16) . ?
N5 O11 1.189(15) . ?
N5 O10 1.252(19) . ?
N5 O9 1.282(15) . ?
O3 Ag3' 2.512(13) 2_574 ?
O4 Ag1 2.525(13) 3 ?
O5 Ag3 2.446(16) 2_574 ?
O7 Ag3' 2.370(15) 2_574 ?
O7 Ag3 2.591(14) 2_574 ?
O8 Ag1 2.524(11) 3_455 ?
O10 Ag2 2.470(13) 2_574 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?

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
O2 Ag1 O9 112.6(4) . . ?
O2 Ag1 O1 68.0(3) . . ?
O9 Ag1 O1 98.5(4) . . ?
O2 Ag1 O8 160.1(4) . 3_545 ?
O9 Ag1 O8 73.6(4) . 3_545 ?
O1 Ag1 O8 92.6(4) . 3_545 ?
O2 Ag1 O4 121.9(4) . 3_445 ?
O9 Ag1 O4 108.0(4) . 3_445 ?
O1 Ag1 O4 142.4(4) . 3_445 ?
O8 Ag1 O4 70.6(4) 3_545 3_445 ?
O2 Ag1 Ag3 45.1(4) . . ?
O9 Ag1 Ag3 142.0(3) . . ?
O1 Ag1 Ag3 48.0(3) . . ?
O8 Ag1 Ag3 118.2(3) 3_545 . ?
O4 Ag1 Ag3 109.9(4) 3_445 . ?
O1 Ag2 O2 69.1(3) . . ?
O1 Ag2 O7 164.6(4) . . ?
O2 Ag2 O7 103.8(4) . . ?
O1 Ag2 O10 97.9(5) . 2_575 ?
O2 Ag2 O10 123.9(5) . 2_575 ?
O7 Ag2 O10 97.3(4) . 2_575 ?
O1 Ag2 O3 99.9(4) . . ?
O2 Ag2 O3 157.1(4) . . ?
O7 Ag2 O3 81.6(4) . . ?
O10 Ag2 O3 76.5(4) 2_575 . ?
O1 Ag2 Ag3' 50.5(4) . . ?
O2 Ag2 Ag3' 47.5(4) . . ?
O7 Ag2 Ag3' 134.8(4) . . ?
O10 Ag2 Ag3' 81.4(4) 2_575 . ?
O3 Ag2 Ag3' 139.8(3) . . ?
O2 Ag3 O5 166.6(5) . 2_575 ?
O2 Ag3 O1 67.1(3) . . ?
O5 Ag3 O1 102.9(5) 2_575 . ?
O2 Ag3 O7 103.7(4) . 2_575 ?
O5 Ag3 O7 89.6(4) 2_575 2_575 ?
O1 Ag3 O7 143.3(5) . 2_575 ?
O2 Ag3 Ag1 44.4(3) . . ?
O5 Ag3 Ag1 122.4(4) 2_575 . ?
O1 Ag3 Ag1 47.4(3) . . ?
O7 Ag3 Ag1 145.9(3) 2_575 . ?
O2 Ag3' O7 111.9(5) . 2_575 ?
O2 Ag3' O1 68.1(3) . . ?
O7 Ag3' O1 174.5(10) 2_575 . ?
O2 Ag3' O3 160.9(6) . 2_575 ?
O7 Ag3' O3 83.1(5) 2_575 2_575 ?
O1 Ag3' O3 95.8(5) . 2_575 ?
O2 Ag3' Ag2 48.4(3) . . ?
O7 Ag3' Ag2 127.6(7) 2_575 . ?
O1 Ag3' Ag2 48.0(3) . . ?
O3 Ag3' Ag2 113.3(6) 2_575 . ?
N1 C1 C5 109.2(14) . 1_655 ?
N1 C1 H1A 109.8 . . ?
C5 C1 H1A 109.8 1_655 . ?
N1 C1 H1B 109.8 . . ?
C5 C1 H1B 109.8 1_655 . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C6 108.3(13) . 1_655 ?
N1 C2 H2A 110.0 . . ?
C6 C2 H2A 110.0 1_655 . ?
N1 C2 H2B 110.0 . . ?
C6 C2 H2B 110.0 1_655 . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 109.8(13) . 1_655 ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 1_655 . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 1_655 . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C3 107.5(13) . 1_455 ?
N2 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 1_455 . ?
N2 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 1_455 . ?
H4A C4 H4B 108.5 . . ?
N2 C5 C1 110.0(14) . 1_455 ?
N2 C5 H5A 109.6 . . ?
C1 C5 H5A 109.6 1_455 . ?
N2 C5 H5B 109.7 . . ?
C1 C5 H5B 109.7 1_455 . ?
H5A C5 H5B 108.2 . . ?
N2 C6 C2 110.1(13) . 1_455 ?
N2 C6 H6A 109.6 . . ?
C2 C6 H6A 109.6 1_455 . ?
N2 C6 H6B 109.6 . . ?
C2 C6 H6B 109.6 1_455 . ?
H6A C6 H6B 108.2 . . ?
O1 N1 C1 109.6(13) . . ?
O1 N1 C3 111.3(12) . . ?
C1 N1 C3 108.9(12) . . ?
O1 N1 C2 110.1(13) . . ?
C1 N1 C2 109.7(11) . . ?
C3 N1 C2 107.3(11) . . ?
O2 N2 C6 110.4(14) . . ?
O2 N2 C5 110.9(13) . . ?
C6 N2 C5 109.3(13) . . ?
O2 N2 C4 107.5(13) . . ?
C6 N2 C4 109.2(11) . . ?
C5 N2 C4 109.5(14) . . ?
O4 N3 O3 120.8(13) . . ?
O4 N3 O5 120.8(15) . . ?
O3 N3 O5 118.3(14) . . ?
O6 N4 O8 121.7(12) . . ?
O6 N4 O7 120.1(13) . . ?
O8 N4 O7 118.1(13) . . ?
O11 N5 O10 122.7(12) . . ?
O11 N5 O9 120.7(12) . . ?
O10 N5 O9 116.5(12) . . ?
N1 O1 Ag2 123.3(9) . . ?
N1 O1 Ag3' 127.1(11) . . ?
Ag2 O1 Ag3' 81.5(5) . . ?
N1 O1 Ag1 126.6(9) . . ?
Ag2 O1 Ag1 90.4(5) . . ?
Ag3' O1 Ag1 95.0(5) . . ?
N1 O1 Ag3 126.9(11) . . ?
Ag2 O1 Ag3 93.6(4) . . ?
Ag3' O1 Ag3 16.0(3) . . ?
Ag1 O1 Ag3 84.5(4) . . ?
N2 O2 Ag1 121.0(9) . . ?
N2 O2 Ag3' 121.9(12) . . ?
Ag1 O2 Ag3' 102.2(6) . . ?
N2 O2 Ag3 121.0(11) . . ?
Ag1 O2 Ag3 90.5(4) . . ?
Ag3' O2 Ag3 16.8(3) . . ?
N2 O2 Ag2 125.3(9) . . ?
Ag1 O2 Ag2 93.8(4) . . ?
Ag3' O2 Ag2 84.1(5) . . ?
Ag3 O2 Ag2 96.9(4) . . ?
N3 O3 Ag3' 101.5(9) . 2_574 ?
N3 O3 Ag2 120.6(10) . . ?
Ag3' O3 Ag2 90.0(4) 2_574 . ?
N3 O4 Ag1 109.1(10) . 3 ?
N3 O5 Ag3 103.6(11) . 2_574 ?
N4 O7 Ag3' 117.5(11) . 2_574 ?
N4 O7 Ag2 115.3(10) . . ?
Ag3' O7 Ag2 97.4(5) 2_574 . ?
N4 O7 Ag3 102.3(9) . 2_574 ?
Ag3' O7 Ag3 15.3(3) 2_574 2_574 ?
Ag2 O7 Ag3 106.2(5) . 2_574 ?
N4 O8 Ag1 117.3(9) . 3_455 ?
N5 O9 Ag1 131.8(8) . . ?
N5 O10 Ag2 113.3(10) . 2_574 ?
H1WA O1W H1WB 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
O9 Ag1 Ag3 O2 66.8(7) . . . . ?
O1 Ag1 Ag3 O2 100.6(4) . . . . ?
O8 Ag1 Ag3 O2 166.3(5) 3_545 . . . ?
O4 Ag1 Ag3 O2 -115.6(5) 3_445 . . . ?
O2 Ag1 Ag3 O5 -177.7(6) . . . 2_575 ?
O9 Ag1 Ag3 O5 -110.9(7) . . . 2_575 ?
O1 Ag1 Ag3 O5 -77.1(5) . . . 2_575 ?
O8 Ag1 Ag3 O5 -11.4(5) 3_545 . . 2_575 ?
O4 Ag1 Ag3 O5 66.7(6) 3_445 . . 2_575 ?
O2 Ag1 Ag3 O1 -100.6(4) . . . . ?
O9 Ag1 Ag3 O1 -33.8(6) . . . . ?
O8 Ag1 Ag3 O1 65.7(5) 3_545 . . . ?
O4 Ag1 Ag3 O1 143.8(5) 3_445 . . . ?
O2 Ag1 Ag3 O7 25.2(7) . . . 2_575 ?
O9 Ag1 Ag3 O7 92.0(8) . . . 2_575 ?
O1 Ag1 Ag3 O7 125.8(8) . . . 2_575 ?
O8 Ag1 Ag3 O7 -168.5(6) 3_545 . . 2_575 ?
O4 Ag1 Ag3 O7 -90.4(7) 3_445 . . 2_575 ?
O1 Ag2 Ag3' O2 -97.4(5) . . . . ?
O7 Ag2 Ag3' O2 63.0(7) . . . . ?
O10 Ag2 Ag3' O2 154.8(6) 2_575 . . . ?
O3 Ag2 Ag3' O2 -148.3(6) . . . . ?
O1 Ag2 Ag3' O7 175.7(9) . . . 2_575 ?
O2 Ag2 Ag3' O7 -86.9(7) . . . 2_575 ?
O7 Ag2 Ag3' O7 -23.9(10) . . . 2_575 ?
O10 Ag2 Ag3' O7 67.9(8) 2_575 . . 2_575 ?
O3 Ag2 Ag3' O7 124.8(7) . . . 2_575 ?
O2 Ag2 Ag3' O1 97.4(5) . . . . ?
O7 Ag2 Ag3' O1 160.4(5) . . . . ?
O10 Ag2 Ag3' O1 -107.8(6) 2_575 . . . ?
O3 Ag2 Ag3' O1 -51.0(8) . . . . ?
O1 Ag2 Ag3' O3 76.1(6) . . . 2_575 ?
O2 Ag2 Ag3' O3 173.5(8) . . . 2_575 ?
O7 Ag2 Ag3' O3 -123.5(6) . . . 2_575 ?
O10 Ag2 Ag3' O3 -31.7(6) 2_575 . . 2_575 ?
O3 Ag2 Ag3' O3 25.2(10) . . . 2_575 ?
C5 C1 N1 O1 171.1(12) 1_655 . . . ?
C5 C1 N1 C3 -67.0(18) 1_655 . . . ?
C5 C1 N1 C2 50.2(16) 1_655 . . . ?
C4 C3 N1 O1 170.5(12) 1_655 . . . ?
C4 C3 N1 C1 49.6(18) 1_655 . . . ?
C4 C3 N1 C2 -69.0(14) 1_655 . . . ?
C6 C2 N1 O1 173.2(11) 1_655 . . . ?
C6 C2 N1 C1 -66.2(14) 1_655 . . . ?
C6 C2 N1 C3 52.0(13) 1_655 . . . ?
C2 C6 N2 O2 172.9(11) 1_455 . . . ?
C2 C6 N2 C5 50.7(14) 1_455 . . . ?
C2 C6 N2 C4 -69.1(14) 1_455 . . . ?
C1 C5 N2 O2 170.4(13) 1_455 . . . ?
C1 C5 N2 C6 -67.7(16) 1_455 . . . ?
C1 C5 N2 C4 51.9(19) 1_455 . . . ?
C3 C4 N2 O2 171.3(12) 1_455 . . . ?
C3 C4 N2 C6 51.5(16) 1_455 . . . ?
C3 C4 N2 C5 -68.1(18) 1_455 . . . ?
C1 N1 O1 Ag2 170.3(9) . . . . ?
C3 N1 O1 Ag2 49.8(17) . . . . ?
C2 N1 O1 Ag2 -69.1(13) . . . . ?
C1 N1 O1 Ag3' 64.3(15) . . . . ?
C3 N1 O1 Ag3' -56.1(16) . . . . ?
C2 N1 O1 Ag3' -175.0(9) . . . . ?
C1 N1 O1 Ag1 -69.9(17) . . . . ?
C3 N1 O1 Ag1 169.7(9) . . . . ?
C2 N1 O1 Ag1 50.8(15) . . . . ?
C1 N1 O1 Ag3 44.3(16) . . . . ?
C3 N1 O1 Ag3 -76.2(14) . . . . ?
C2 N1 O1 Ag3 165.0(8) . . . . ?
O2 Ag2 O1 N1 179.4(16) . . . . ?
O7 Ag2 O1 N1 114.4(18) . . . . ?
O10 Ag2 O1 N1 -57.3(13) 2_575 . . . ?
O3 Ag2 O1 N1 20.3(13) . . . . ?
Ag3' Ag2 O1 N1 -129.1(14) . . . . ?
O2 Ag2 O1 Ag3' -51.5(5) . . . . ?
O7 Ag2 O1 Ag3' -116.4(16) . . . . ?
O10 Ag2 O1 Ag3' 71.8(5) 2_575 . . . ?
O3 Ag2 O1 Ag3' 149.4(5) . . . . ?
O2 Ag2 O1 Ag1 43.5(3) . . . . ?
O7 Ag2 O1 Ag1 -21.4(18) . . . . ?
O10 Ag2 O1 Ag1 166.9(4) 2_575 . . . ?
O3 Ag2 O1 Ag1 -115.6(4) . . . . ?
Ag3' Ag2 O1 Ag1 95.0(5) . . . . ?
O2 Ag2 O1 Ag3 -41.0(4) . . . . ?
O7 Ag2 O1 Ag3 -106.0(16) . . . . ?
O10 Ag2 O1 Ag3 82.3(5) 2_575 . . . ?
O3 Ag2 O1 Ag3 159.9(4) . . . . ?
Ag3' Ag2 O1 Ag3 10.5(2) . . . . ?
O2 Ag3' O1 N1 178.7(12) . . . . ?
O7 Ag3' O1 N1 88(6) 2_575 . . . ?
O3 Ag3' O1 N1 9.4(13) 2_575 . . . ?
Ag2 Ag3' O1 N1 125.7(12) . . . . ?
O2 Ag3' O1 Ag2 53.1(4) . . . . ?
O7 Ag3' O1 Ag2 -38(6) 2_575 . . . ?
O3 Ag3' O1 Ag2 -116.3(6) 2_575 . . . ?
O2 Ag3' O1 Ag1 -36.6(4) . . . . ?
O7 Ag3' O1 Ag1 -128(5) 2_575 . . . ?
O3 Ag3' O1 Ag1 154.0(6) 2_575 . . . ?
Ag2 Ag3' O1 Ag1 -89.6(4) . . . . ?
O2 Ag3' O1 Ag3 -85.6(8) . . . . ?
O7 Ag3' O1 Ag3 -177(6) 2_575 . . . ?
O3 Ag3' O1 Ag3 105.0(10) 2_575 . . . ?
Ag2 Ag3' O1 Ag3 -138.7(8) . . . . ?
O2 Ag1 O1 N1 -178.4(16) . . . . ?
O9 Ag1 O1 N1 -67.4(13) . . . . ?
O8 Ag1 O1 N1 6.4(13) 3_545 . . . ?
O4 Ag1 O1 N1 67.4(16) 3_445 . . . ?
Ag3 Ag1 O1 N1 132.9(14) . . . . ?
O2 Ag1 O1 Ag2 -44.8(3) . . . . ?
O9 Ag1 O1 Ag2 66.2(4) . . . . ?
O8 Ag1 O1 Ag2 140.0(4) 3_545 . . . ?
O4 Ag1 O1 Ag2 -159.0(6) 3_445 . . . ?
Ag3 Ag1 O1 Ag2 -93.5(4) . . . . ?
O2 Ag1 O1 Ag3' 36.7(5) . . . . ?
O9 Ag1 O1 Ag3' 147.7(5) . . . . ?
O8 Ag1 O1 Ag3' -138.5(5) 3_545 . . . ?
O4 Ag1 O1 Ag3' -77.5(8) 3_445 . . . ?
Ag3 Ag1 O1 Ag3' -12.0(3) . . . . ?
O2 Ag1 O1 Ag3 48.7(4) . . . . ?
O9 Ag1 O1 Ag3 159.7(4) . . . . ?
O8 Ag1 O1 Ag3 -126.5(4) 3_545 . . . ?
O4 Ag1 O1 Ag3 -65.5(8) 3_445 . . . ?
O2 Ag3 O1 N1 179.2(12) . . . . ?
O5 Ag3 O1 N1 -10.2(11) 2_575 . . . ?
O7 Ag3 O1 N1 96.9(11) 2_575 . . . ?
Ag1 Ag3 O1 N1 -132.6(11) . . . . ?
O2 Ag3 O1 Ag2 41.8(3) . . . . ?
O5 Ag3 O1 Ag2 -147.6(5) 2_575 . . . ?
O7 Ag3 O1 Ag2 -40.4(9) 2_575 . . . ?
Ag1 Ag3 O1 Ag2 90.0(5) . . . . ?
O2 Ag3 O1 Ag3' 82.7(8) . . . . ?
O5 Ag3 O1 Ag3' -106.7(9) 2_575 . . . ?
O7 Ag3 O1 Ag3' 0.5(9) 2_575 . . . ?
Ag1 Ag3 O1 Ag3' 130.9(8) . . . . ?
O2 Ag3 O1 Ag1 -48.2(4) . . . . ?
O5 Ag3 O1 Ag1 122.4(5) 2_575 . . . ?
O7 Ag3 O1 Ag1 -130.5(6) 2_575 . . . ?
C6 N2 O2 Ag1 -60.9(14) . . . . ?
C5 N2 O2 Ag1 60.4(18) . . . . ?
C4 N2 O2 Ag1 -179.9(9) . . . . ?
C6 N2 O2 Ag3' 167.4(9) . . . . ?
C5 N2 O2 Ag3' -71.3(16) . . . . ?
C4 N2 O2 Ag3' 48.4(16) . . . . ?
C6 N2 O2 Ag3 -172.8(7) . . . . ?
C5 N2 O2 Ag3 -51.6(16) . . . . ?
C4 N2 O2 Ag3 68.1(14) . . . . ?
C6 N2 O2 Ag2 60.5(15) . . . . ?
C5 N2 O2 Ag2 -178.3(10) . . . . ?
C4 N2 O2 Ag2 -58.6(18) . . . . ?
O9 Ag1 O2 N2 90.4(12) . . . . ?
O1 Ag1 O2 N2 -179.4(15) . . . . ?
O8 Ag1 O2 N2 -165.2(10) 3_545 . . . ?
O4 Ag1 O2 N2 -40.4(13) 3_445 . . . ?
Ag3 Ag1 O2 N2 -127.4(14) . . . . ?
O9 Ag1 O2 Ag3' -130.1(6) . . . . ?
O1 Ag1 O2 Ag3' -39.9(5) . . . . ?
O8 Ag1 O2 Ag3' -25.7(15) 3_545 . . . ?
O4 Ag1 O2 Ag3' 99.1(6) 3_445 . . . ?
Ag3 Ag1 O2 Ag3' 12.2(3) . . . . ?
O9 Ag1 O2 Ag3 -142.3(4) . . . . ?
O1 Ag1 O2 Ag3 -52.0(4) . . . . ?
O8 Ag1 O2 Ag3 -37.9(14) 3_545 . . . ?
O4 Ag1 O2 Ag3 87.0(5) 3_445 . . . ?
O9 Ag1 O2 Ag2 -45.3(6) . . . . ?
O1 Ag1 O2 Ag2 44.9(3) . . . . ?
O8 Ag1 O2 Ag2 59.1(14) 3_545 . . . ?
O4 Ag1 O2 Ag2 -176.1(4) 3_445 . . . ?
Ag3 Ag1 O2 Ag2 96.9(5) . . . . ?
O7 Ag3' O2 N2 -6.8(14) 2_575 . . . ?
O1 Ag3' O2 N2 179.1(12) . . . . ?
O3 Ag3' O2 N2 -147(2) 2_575 . . . ?
Ag2 Ag3' O2 N2 -128.3(11) . . . . ?
O7 Ag3' O2 Ag1 -145.9(7) 2_575 . . . ?
O1 Ag3' O2 Ag1 40.0(5) . . . . ?
O3 Ag3' O2 Ag1 74(3) 2_575 . . . ?
Ag2 Ag3' O2 Ag1 92.6(5) . . . . ?
O7 Ag3' O2 Ag3 -99.2(11) 2_575 . . . ?
O1 Ag3' O2 Ag3 86.8(9) . . . . ?
O3 Ag3' O2 Ag3 121(3) 2_575 . . . ?
Ag2 Ag3' O2 Ag3 139.4(9) . . . . ?
O7 Ag3' O2 Ag2 121.5(8) 2_575 . . . ?
O1 Ag3' O2 Ag2 -52.6(4) . . . . ?
O3 Ag3' O2 Ag2 -19(3) 2_575 . . . ?
O5 Ag3 O2 N2 136(2) 2_575 . . . ?
O1 Ag3 O2 N2 179.2(12) . . . . ?
O7 Ag3 O2 N2 -38.4(10) 2_575 . . . ?
Ag1 Ag3 O2 N2 127.4(11) . . . . ?
O5 Ag3 O2 Ag1 8(2) 2_575 . . . ?
O1 Ag3 O2 Ag1 51.8(4) . . . . ?
O7 Ag3 O2 Ag1 -165.8(4) 2_575 . . . ?
O5 Ag3 O2 Ag3' -126(2) 2_575 . . . ?
O1 Ag3 O2 Ag3' -82.8(9) . . . . ?
O7 Ag3 O2 Ag3' 59.6(8) 2_575 . . . ?
Ag1 Ag3 O2 Ag3' -134.6(8) . . . . ?
O5 Ag3 O2 Ag2 -86(2) 2_575 . . . ?
O1 Ag3 O2 Ag2 -42.1(3) . . . . ?
O7 Ag3 O2 Ag2 100.3(4) 2_575 . . . ?
Ag1 Ag3 O2 Ag2 -93.9(5) . . . . ?
O1 Ag2 O2 N2 -179.7(17) . . . . ?
O7 Ag2 O2 N2 -14.1(14) . . . . ?
O10 Ag2 O2 N2 94.8(14) 2_575 . . . ?
O3 Ag2 O2 N2 -115.3(13) . . . . ?
Ag3' Ag2 O2 N2 125.3(15) . . . . ?
O1 Ag2 O2 Ag1 -46.9(3) . . . . ?
O7 Ag2 O2 Ag1 118.7(4) . . . . ?
O10 Ag2 O2 Ag1 -132.4(5) 2_575 . . . ?
O3 Ag2 O2 Ag1 17.5(13) . . . . ?
Ag3' Ag2 O2 Ag1 -101.9(5) . . . . ?
O1 Ag2 O2 Ag3' 55.0(5) . . . . ?
O7 Ag2 O2 Ag3' -139.4(5) . . . . ?
O10 Ag2 O2 Ag3' -30.5(7) 2_575 . . . ?
O3 Ag2 O2 Ag3' 119.4(11) . . . . ?
O1 Ag2 O2 Ag3 44.1(4) . . . . ?
O7 Ag2 O2 Ag3 -150.3(4) . . . . ?
O10 Ag2 O2 Ag3 -41.4(6) 2_575 . . . ?
O3 Ag2 O2 Ag3 108.5(11) . . . . ?
Ag3' Ag2 O2 Ag3 -10.9(3) . . . . ?
O4 N3 O3 Ag3' -169.1(14) . . . 2_574 ?
O5 N3 O3 Ag3' 15.0(16) . . . 2_574 ?
O4 N3 O3 Ag2 93.9(17) . . . . ?
O5 N3 O3 Ag2 -82.0(15) . . . . ?
O1 Ag2 O3 N3 -112.2(11) . . . . ?
O2 Ag2 O3 N3 -171.0(11) . . . . ?
O7 Ag2 O3 N3 83.3(10) . . . . ?
O10 Ag2 O3 N3 -16.4(10) 2_575 . . . ?
Ag3' Ag2 O3 N3 -74.8(12) . . . . ?
O1 Ag2 O3 Ag3' 144.3(6) . . . 2_574 ?
O2 Ag2 O3 Ag3' 85.6(11) . . . 2_574 ?
O7 Ag2 O3 Ag3' -20.1(5) . . . 2_574 ?
O10 Ag2 O3 Ag3' -119.8(6) 2_575 . . 2_574 ?
Ag3' Ag2 O3 Ag3' -178.19(17) . . . 2_574 ?
O3 N3 O4 Ag1 169.4(11) . . . 3 ?
O5 N3 O4 Ag1 -14.8(19) . . . 3 ?
O4 N3 O5 Ag3 167.0(13) . . . 2_574 ?
O3 N3 O5 Ag3 -17.1(16) . . . 2_574 ?
O6 N4 O7 Ag3' -145.0(12) . . . 2_574 ?
O8 N4 O7 Ag3' 32.1(16) . . . 2_574 ?
O6 N4 O7 Ag2 -30.9(18) . . . . ?
O8 N4 O7 Ag2 146.1(10) . . . . ?
O6 N4 O7 Ag3 -145.7(12) . . . 2_574 ?
O8 N4 O7 Ag3 31.3(14) . . . 2_574 ?
O1 Ag2 O7 N4 159.7(13) . . . . ?
O2 Ag2 O7 N4 99.0(11) . . . . ?
O10 Ag2 O7 N4 -28.6(11) 2_575 . . . ?
O3 Ag2 O7 N4 -103.7(10) . . . . ?
Ag3' Ag2 O7 N4 56.4(12) . . . . ?
O1 Ag2 O7 Ag3' -75.1(17) . . . 2_574 ?
O2 Ag2 O7 Ag3' -135.7(6) . . . 2_574 ?
O10 Ag2 O7 Ag3' 96.6(6) 2_575 . . 2_574 ?
O3 Ag2 O7 Ag3' 21.6(5) . . . 2_574 ?
Ag3' Ag2 O7 Ag3' -178.3(2) . . . 2_574 ?
O1 Ag2 O7 Ag3 -87.9(16) . . . 2_574 ?
O2 Ag2 O7 Ag3 -148.5(5) . . . 2_574 ?
O10 Ag2 O7 Ag3 83.9(5) 2_575 . . 2_574 ?
O3 Ag2 O7 Ag3 8.8(4) . . . 2_574 ?
Ag3' Ag2 O7 Ag3 168.9(3) . . . 2_574 ?
O6 N4 O8 Ag1 -37.4(17) . . . 3_455 ?
O7 N4 O8 Ag1 145.6(11) . . . 3_455 ?
O11 N5 O9 Ag1 -20(2) . . . . ?
O10 N5 O9 Ag1 162.2(11) . . . . ?
O2 Ag1 O9 N5 15.0(14) . . . . ?
O1 Ag1 O9 N5 -54.6(13) . . . . ?
O8 Ag1 O9 N5 -144.9(14) 3_545 . . . ?
O4 Ag1 O9 N5 152.5(13) 3_445 . . . ?
Ag3 Ag1 O9 N5 -29.9(16) . . . . ?
O11 N5 O10 Ag2 -22.9(18) . . . 2_574 ?
O9 N5 O10 Ag2 154.5(10) . . . 2_574 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.59
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.234
