# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1468928'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H15 Ag3 N2 O7'
_chemical_formula_weight         779.00

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   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   13.433(2)
_cell_length_b                   9.4245(14)
_cell_length_c                   17.988(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.098(2)
_cell_angle_gamma                90.00
_cell_volume                     2271.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3997
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   ?

_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 Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15615
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3987
_reflns_number_gt                3448
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0316P)²+2.7645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00300(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3987
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.04797(3) 0.44643(4) 0.18350(2) 0.06403(14) Uani 1 1 d . . .
Ag2 Ag 0.12710(2) 0.15913(4) 0.220352(17) 0.05005(12) Uani 1 1 d . . .
Ag3 Ag 0.10885(3) -0.12629(4) 0.299905(18) 0.07466(16) Uani 1 1 d . . .
O1 O 0.1930(2) 0.4278(3) 0.13560(16) 0.0530(7) Uani 1 1 d . . .
O2 O 0.1782(2) 0.0714(3) 0.36423(14) 0.0473(7) Uani 1 1 d . . .
O3 O 0.06320(19) -0.1019(3) 0.16333(15) 0.0450(6) Uani 1 1 d . . .
O4 O 0.1220(3) -0.3072(3) 0.20177(15) 0.0667(9) Uani 1 1 d . . .
O5 O -0.0055(2) 0.1786(3) 0.28106(16) 0.0533(7) Uani 1 1 d . . .
O6 O -0.0775(2) 0.3810(3) 0.24316(14) 0.0460(6) Uani 1 1 d . . .
O7 O -0.22852(19) -0.0048(3) 0.46880(14) 0.0524(7) Uani 1 1 d . . .
N1 N 0.2354(2) 0.0985(3) 0.14253(16) 0.0363(7) Uani 1 1 d . . .
N2 N 0.0079(2) -0.2263(3) 0.38020(16) 0.0417(7) Uani 1 1 d . . .
C1 C -0.3016(3) -0.1054(4) 0.48195(19) 0.0393(9) Uani 1 1 d . . .
C2 C 0.1800(2) -0.3704(4) 0.05577(18) 0.0314(7) Uani 1 1 d . . .
C3 C 0.1148(2) -0.2605(4) 0.07199(18) 0.0311(7) Uani 1 1 d . . .
C4 C 0.0668(3) -0.1844(4) 0.0141(2) 0.0441(9) Uani 1 1 d . . .
H4A H 0.0217 -0.1136 0.0247 0.053 Uiso 1 1 calc R . .
C5 C 0.0852(3) -0.2122(5) -0.0591(2) 0.0538(11) Uani 1 1 d . . .
H5A H 0.0524 -0.1605 -0.0975 0.065 Uiso 1 1 calc R . .
C6 C -0.3478(3) -0.1833(5) 0.4248(2) 0.0540(11) Uani 1 1 d . . .
H6A H -0.3340 -0.1657 0.3757 0.065 Uiso 1 1 calc R . .
C7 C -0.2435(3) 0.0886(4) 0.40956(18) 0.0367(8) Uani 1 1 d . . .
C8 C -0.1613(3) 0.1193(4) 0.37026(18) 0.0361(8) Uani 1 1 d . . .
H8A H -0.1023 0.0687 0.3797 0.043 Uiso 1 1 calc R . .
C9 C -0.1669(2) 0.2261(4) 0.31661(17) 0.0323(8) Uani 1 1 d . . .
C10 C -0.2557(3) 0.2983(4) 0.3017(2) 0.0420(9) Uani 1 1 d . . .
H10A H -0.2599 0.3703 0.2662 0.050 Uiso 1 1 calc R . .
C11 C -0.3384(3) 0.2633(5) 0.3397(2) 0.0496(10) Uani 1 1 d . . .
H11A H -0.3984 0.3104 0.3286 0.059 Uiso 1 1 calc R . .
C12 C -0.3328(3) 0.1590(5) 0.3941(2) 0.0467(10) Uani 1 1 d . . .
H12A H -0.3884 0.1366 0.4198 0.056 Uiso 1 1 calc R . .
C13 C 0.2352(3) -0.4619(4) 0.11494(18) 0.0351(8) Uani 1 1 d . . .
C14 C 0.0984(3) -0.2200(4) 0.1514(2) 0.0367(8) Uani 1 1 d . . .
C15 C -0.0760(3) 0.2642(4) 0.27660(17) 0.0343(8) Uani 1 1 d . . .
C16 C 0.3420(3) -0.0485(4) 0.03794(19) 0.0331(8) Uani 1 1 d . . .
C17 C 0.2812(3) 0.0651(4) 0.0180(2) 0.0493(10) Uani 1 1 d . . .
H17A H 0.2750 0.0948 -0.0314 0.059 Uiso 1 1 calc R . .
C18 C 0.2293(3) 0.1353(4) 0.0704(2) 0.0488(10) Uani 1 1 d . . .
H18A H 0.1885 0.2110 0.0550 0.059 Uiso 1 1 calc R . .
C19 C 0.2942(3) -0.0110(4) 0.1618(2) 0.0405(9) Uani 1 1 d . . .
H19A H 0.2992 -0.0385 0.2116 0.049 Uiso 1 1 calc R . .
C20 C 0.3481(3) -0.0858(4) 0.1129(2) 0.0414(9) Uani 1 1 d . . .
H20A H 0.3884 -0.1610 0.1299 0.050 Uiso 1 1 calc R . .
C21 C 0.3982(3) -0.1273(4) -0.01709(19) 0.0331(8) Uani 1 1 d . . .
C22 C 0.3944(3) -0.0903(5) -0.0915(2) 0.0489(10) Uani 1 1 d . . .
H22A H 0.3545 -0.0150 -0.1088 0.059 Uiso 1 1 calc R . .
C23 C -0.0504(3) -0.3354(4) 0.3600(2) 0.0494(10) Uani 1 1 d . . .
H23A H -0.0541 -0.3633 0.3103 0.059 Uiso 1 1 calc R . .
C24 C 0.0115(3) -0.1896(5) 0.4520(2) 0.0489(10) Uani 1 1 d . . .
H24A H 0.0526 -0.1144 0.4678 0.059 Uiso 1 1 calc R . .
C25 C 0.4580(3) -0.2435(5) 0.0036(2) 0.0481(10) Uani 1 1 d . . .
H25 H 0.465(3) -0.273(5) 0.050(3) 0.066(14) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O6 2.152(3) . ?
Ag1 O1 2.193(3) . ?
Ag1 O4 2.538(4) 1_565 ?
Ag1 Ag2 2.9665(6) . ?
Ag2 O5 2.163(3) . ?
Ag2 N1 2.166(3) . ?
Ag2 Ag3 3.0649(6) . ?
Ag3 N2 2.257(3) . ?
Ag3 O2 2.351(3) . ?
Ag3 O4 2.469(3) . ?
Ag3 O3 2.500(3) . ?
O1 C13 1.253(4) 1_565 ?
O2 C13 1.236(4) 2 ?
O3 C14 1.234(4) . ?
O4 C14 1.247(5) . ?
O4 Ag1 2.538(4) 1_545 ?
O5 C15 1.242(4) . ?
O6 C15 1.253(4) . ?
O7 C7 1.385(4) . ?
O7 C1 1.397(4) . ?
N1 C19 1.331(5) . ?
N1 C18 1.340(5) . ?
N2 C23 1.328(5) . ?
N2 C24 1.335(5) . ?
C1 C6 1.375(5) . ?
C1 C2 1.387(5) 4_556 ?
C2 C1 1.387(5) 4_655 ?
C2 C3 1.400(5) . ?
C2 C13 1.522(5) . ?
C3 C4 1.385(5) . ?
C3 C14 1.510(5) . ?
C4 C5 1.383(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.379(6) 4_655 ?
C5 H5A 0.9300 . ?
C6 C5 1.379(6) 4_556 ?
C6 H6A 0.9300 . ?
C7 C12 1.382(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.392(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.383(5) . ?
C9 C15 1.505(5) . ?
C10 C11 1.385(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.384(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 O2 1.236(4) 2_545 ?
C13 O1 1.253(4) 1_545 ?
C16 C17 1.378(5) . ?
C16 C20 1.391(5) . ?
C16 C21 1.486(5) . ?
C17 C18 1.380(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.373(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(5) . ?
C21 C25 1.393(5) . ?
C22 C23 1.377(5) 4_655 ?
C22 H22A 0.9300 . ?
C23 C22 1.377(5) 4_556 ?
C23 H23A 0.9300 . ?
C24 C25 1.368(5) 4_556 ?
C24 H24A 0.9300 . ?
C25 C24 1.368(5) 4_655 ?
C25 H25 0.88(5) . ?

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
O6 Ag1 O1 157.27(10) . . ?
O6 Ag1 O4 120.74(10) . 1_565 ?
O1 Ag1 O4 76.91(10) . 1_565 ?
O6 Ag1 Ag2 84.71(8) . . ?
O1 Ag1 Ag2 72.57(7) . . ?
O4 Ag1 Ag2 132.49(8) 1_565 . ?
O5 Ag2 N1 164.57(12) . . ?
O5 Ag2 Ag1 74.96(8) . . ?
N1 Ag2 Ag1 110.04(8) . . ?
O5 Ag2 Ag3 75.07(8) . . ?
N1 Ag2 Ag3 98.64(8) . . ?
Ag1 Ag2 Ag3 150.004(16) . . ?
N2 Ag3 O2 104.55(10) . . ?
N2 Ag3 O4 104.25(11) . . ?
O2 Ag3 O4 148.55(11) . . ?
N2 Ag3 O3 123.43(10) . . ?
O2 Ag3 O3 118.15(9) . . ?
O4 Ag3 O3 52.11(9) . . ?
N2 Ag3 Ag2 137.48(8) . . ?
O2 Ag3 Ag2 59.46(7) . . ?
O4 Ag3 Ag2 105.07(7) . . ?
O3 Ag3 Ag2 58.85(6) . . ?
C13 O1 Ag1 118.9(2) 1_565 . ?
C13 O2 Ag3 106.2(2) 2 . ?
C14 O3 Ag3 91.0(2) . . ?
C14 O4 Ag3 92.1(2) . . ?
C14 O4 Ag1 115.6(3) . 1_545 ?
Ag3 O4 Ag1 132.60(13) . 1_545 ?
C15 O5 Ag2 132.4(2) . . ?
C15 O6 Ag1 120.3(2) . . ?
C7 O7 C1 119.7(3) . . ?
C19 N1 C18 116.5(3) . . ?
C19 N1 Ag2 116.7(2) . . ?
C18 N1 Ag2 124.1(3) . . ?
C23 N2 C24 116.5(3) . . ?
C23 N2 Ag3 121.2(2) . . ?
C24 N2 Ag3 122.0(3) . . ?
C6 C1 C2 121.8(4) . 4_556 ?
C6 C1 O7 121.4(3) . . ?
C2 C1 O7 116.7(3) 4_556 . ?
C1 C2 C3 118.6(3) 4_655 . ?
C1 C2 C13 117.7(3) 4_655 . ?
C3 C2 C13 123.7(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C14 119.2(3) . . ?
C2 C3 C14 121.3(3) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C6 C5 C4 120.0(4) 4_655 . ?
C6 C5 H5A 120.0 4_655 . ?
C4 C5 H5A 120.0 . . ?
C1 C6 C5 119.4(4) . 4_556 ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 4_556 . ?
C12 C7 C8 120.6(3) . . ?
C12 C7 O7 122.4(3) . . ?
C8 C7 O7 116.7(3) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 C15 120.5(3) . . ?
C8 C9 C15 119.9(3) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C7 C12 C11 119.1(3) . . ?
C7 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
O2 C13 O1 123.8(3) 2_545 1_545 ?
O2 C13 C2 118.0(3) 2_545 . ?
O1 C13 C2 118.0(3) 1_545 . ?
O3 C14 O4 123.3(3) . . ?
O3 C14 C3 118.4(3) . . ?
O4 C14 C3 118.3(3) . . ?
O5 C15 O6 126.0(3) . . ?
O5 C15 C9 117.0(3) . . ?
O6 C15 C9 117.0(3) . . ?
C17 C16 C20 116.2(3) . . ?
C17 C16 C21 122.3(3) . . ?
C20 C16 C21 121.5(3) . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
N1 C18 C17 122.6(4) . . ?
N1 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
N1 C19 C20 124.2(3) . . ?
N1 C19 H19A 117.9 . . ?
C20 C19 H19A 117.9 . . ?
C19 C20 C16 119.6(3) . . ?
C19 C20 H20A 120.2 . . ?
C16 C20 H20A 120.2 . . ?
C22 C21 C25 116.0(3) . . ?
C22 C21 C16 122.3(3) . . ?
C25 C21 C16 121.7(3) . . ?
C23 C22 C21 120.1(4) 4_655 . ?
C23 C22 H22A 119.9 4_655 . ?
C21 C22 H22A 119.9 . . ?
N2 C23 C22 123.7(4) . 4_556 ?
N2 C23 H23A 118.2 . . ?
C22 C23 H23A 118.2 4_556 . ?
N2 C24 C25 123.5(4) . 4_556 ?
N2 C24 H24A 118.2 . . ?
C25 C24 H24A 118.2 4_556 . ?
C24 C25 C21 120.2(4) 4_655 . ?
C24 C25 H25 118(3) 4_655 . ?
C21 C25 H25 122(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1468929'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Ag N2 O7'
_chemical_formula_weight         565.28

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.9925(5)
_cell_length_b                   11.0074(7)
_cell_length_c                   13.5766(9)
_cell_angle_alpha                73.142(2)
_cell_angle_beta                 73.262(2)
_cell_angle_gamma                71.833(2)
_cell_volume                     1060.17(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    171(2)
_cell_measurement_reflns_used    3930
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      25.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      171(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 Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8601
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.45
_reflns_number_total             3810
_reflns_number_gt                2914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1000P)²+0.0000P] 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         3810
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Ag1 Ag 0.84958(5) 0.40440(4) 0.02990(4) 0.03431(19) Uani 1 1 d . . .
N1 N 0.6384(6) 0.5870(4) 0.0202(4) 0.0291(10) Uani 1 1 d . . .
N2 N 0.0322(6) 1.2133(4) 0.0217(4) 0.0272(10) Uani 1 1 d . . .
O1 O 0.5069(10) -0.2530(7) 0.6789(6) 0.101(2) Uani 1 1 d . . .
H1 H 0.4237 -0.2889 0.6872 0.151 Uiso 1 1 calc R . .
O2 O 0.2957(10) -0.0665(8) 0.6611(8) 0.127(3) Uani 1 1 d . . .
O3 O 0.6028(6) 0.2837(5) 0.6320(3) 0.0520(12) Uani 1 1 d . . .
O4 O 0.7629(7) 0.3539(5) 0.2418(3) 0.0509(12) Uani 1 1 d . . .
O5 O 0.9863(6) 0.4478(5) 0.1865(4) 0.0600(13) Uani 1 1 d . . .
O6 O 1.0693(7) 0.6145(6) 0.2325(4) 0.0650(15) Uani 1 1 d . . .
H6 H 1.0759 0.5371 0.2318 0.098 Uiso 1 1 calc R . .
O7 O 0.9219(8) 0.7531(6) 0.3348(5) 0.0711(16) Uani 1 1 d . . .
C1 C 0.5286(8) 0.6187(6) 0.1075(5) 0.0416(15) Uani 1 1 d . . .
H1A H 0.5371 0.5561 0.1720 0.050 Uiso 1 1 calc R . .
C2 C 0.4028(8) 0.7366(6) 0.1111(5) 0.0417(15) Uani 1 1 d . . .
H2B H 0.3274 0.7530 0.1765 0.050 Uiso 1 1 calc R . .
C3 C 0.3862(6) 0.8308(5) 0.0194(4) 0.0238(11) Uani 1 1 d . . .
C4 C 0.4968(9) 0.7942(6) -0.0729(5) 0.0508(18) Uani 1 1 d . . .
H4A H 0.4879 0.8534 -0.1389 0.061 Uiso 1 1 calc R . .
C5 C 0.6188(9) 0.6737(6) -0.0696(5) 0.0475(17) Uani 1 1 d . . .
H5A H 0.6916 0.6518 -0.1340 0.057 Uiso 1 1 calc R . .
C6 C 0.2617(6) 0.9611(5) 0.0203(4) 0.0216(11) Uani 1 1 d . . .
C7 C 0.1245(10) 0.9874(6) 0.1069(5) 0.0550(19) Uani 1 1 d . . .
H7A H 0.1027 0.9192 0.1668 0.066 Uiso 1 1 calc R . .
C8 C 0.0204(11) 1.1136(7) 0.1047(5) 0.061(2) Uani 1 1 d . . .
H8A H -0.0661 1.1308 0.1670 0.073 Uiso 1 1 calc R . .
C9 C 0.1583(10) 1.1856(6) -0.0603(5) 0.058(2) Uani 1 1 d . . .
H9A H 0.1725 1.2549 -0.1207 0.070 Uiso 1 1 calc R . .
C10 C 0.2718(10) 1.0637(6) -0.0658(5) 0.057(2) Uani 1 1 d . . .
H10A H 0.3573 1.0504 -0.1293 0.068 Uiso 1 1 calc R . .
C11 C 0.6575(8) 0.1501(7) 0.6287(5) 0.0412(15) Uani 1 1 d . . .
C12 C 0.5271(8) 0.0873(8) 0.6381(5) 0.0499(18) Uani 1 1 d . . .
H12A H 0.4045 0.1342 0.6410 0.060 Uiso 1 1 calc R . .
C13 C 0.5812(10) -0.0478(8) 0.6431(5) 0.0513(18) Uani 1 1 d . . .
C14 C 0.7593(10) -0.1147(8) 0.6383(5) 0.0527(18) Uani 1 1 d . . .
H14A H 0.7946 -0.2066 0.6425 0.063 Uiso 1 1 calc R . .
C15 C 0.8808(9) -0.0516(7) 0.6279(5) 0.0508(17) Uani 1 1 d . . .
H15A H 1.0035 -0.0990 0.6233 0.061 Uiso 1 1 calc R . .
C16 C 0.8357(9) 0.0821(7) 0.6233(5) 0.0478(17) Uani 1 1 d . . .
H16A H 0.9254 0.1256 0.6167 0.057 Uiso 1 1 calc R . .
C17 C 0.4409(11) -0.1197(9) 0.6585(7) 0.065(2) Uani 1 1 d . . .
C18 C 0.6844(8) 0.3700(6) 0.5494(5) 0.0402(15) Uani 1 1 d . . .
C19 C 0.6989(8) 0.4793(7) 0.5719(5) 0.0475(17) Uani 1 1 d . . .
H19A H 0.6551 0.4942 0.6413 0.057 Uiso 1 1 calc R . .
C20 C 0.7790(8) 0.5680(7) 0.4912(5) 0.0476(17) Uani 1 1 d . . .
H20A H 0.7870 0.6448 0.5062 0.057 Uiso 1 1 calc R . .
C21 C 0.8481(7) 0.5482(6) 0.3885(5) 0.0407(15) Uani 1 1 d . . .
C22 C 0.8208(7) 0.4390(6) 0.3657(5) 0.0364(14) Uani 1 1 d . . .
C23 C 0.7386(7) 0.3511(6) 0.4482(5) 0.0389(14) Uani 1 1 d . . .
H23A H 0.7200 0.2774 0.4338 0.047 Uiso 1 1 calc R . .
C24 C 0.9479(10) 0.6476(8) 0.3152(6) 0.0545(19) Uani 1 1 d . . .
C25 C 0.8579(8) 0.4108(6) 0.2579(5) 0.0396(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.167(4) 1_645 ?
Ag1 N1 2.183(4) . ?
Ag1 O4 2.689(4) . ?
Ag1 Ag1 3.4512(9) 2_765 ?
N1 C1 1.322(8) . ?
N1 C5 1.329(7) . ?
N2 C9 1.307(8) . ?
N2 C8 1.330(8) . ?
N2 Ag1 2.167(4) 1_465 ?
O1 C17 1.369(11) . ?
O1 H1 0.8400 . ?
O2 C17 1.120(10) . ?
O3 C18 1.390(8) . ?
O3 C11 1.407(8) . ?
O4 C25 1.219(8) . ?
O5 C25 1.271(8) . ?
O6 C24 1.313(9) . ?
O6 H6 0.8400 . ?
O7 C24 1.208(9) . ?
C1 C2 1.375(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.380(7) . ?
C2 H2B 0.9500 . ?
C3 C4 1.394(8) . ?
C3 C6 1.470(7) . ?
C4 C5 1.377(8) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C10 1.373(8) . ?
C6 C7 1.388(8) . ?
C7 C8 1.376(9) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.374(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.379(9) . ?
C11 C12 1.379(10) . ?
C12 C13 1.400(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.376(10) . ?
C13 C17 1.500(11) . ?
C14 C15 1.315(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(10) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C18 C19 1.369(9) . ?
C18 C23 1.374(8) . ?
C19 C20 1.389(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.397(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.417(9) . ?
C21 C24 1.510(10) . ?
C22 C23 1.402(8) . ?
C22 C25 1.511(9) . ?
C23 H23A 0.9500 . ?

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 N1 168.88(16) 1_645 . ?
N2 Ag1 O4 94.59(16) 1_645 . ?
N1 Ag1 O4 91.39(16) . . ?
N2 Ag1 Ag1 101.07(12) 1_645 2_765 ?
N1 Ag1 Ag1 86.75(12) . 2_765 ?
O4 Ag1 Ag1 102.44(11) . 2_765 ?
C1 N1 C5 116.9(5) . . ?
C1 N1 Ag1 119.7(4) . . ?
C5 N1 Ag1 123.4(4) . . ?
C9 N2 C8 115.2(5) . . ?
C9 N2 Ag1 125.0(4) . 1_465 ?
C8 N2 Ag1 119.8(4) . 1_465 ?
C17 O1 H1 109.5 . . ?
C18 O3 C11 117.9(5) . . ?
C25 O4 Ag1 99.8(4) . . ?
C24 O6 H6 109.5 . . ?
N1 C1 C2 124.3(5) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2B 120.1 . . ?
C3 C2 H2B 120.1 . . ?
C2 C3 C4 115.4(5) . . ?
C2 C3 C6 121.7(5) . . ?
C4 C3 C6 122.9(5) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
N1 C5 C4 122.4(6) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C10 C6 C7 115.9(5) . . ?
C10 C6 C3 121.8(5) . . ?
C7 C6 C3 122.3(5) . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
N2 C8 C7 124.7(6) . . ?
N2 C8 H8A 117.7 . . ?
C7 C8 H8A 117.7 . . ?
N2 C9 C10 124.8(6) . . ?
N2 C9 H9A 117.6 . . ?
C10 C9 H9A 117.6 . . ?
C6 C10 C9 120.1(6) . . ?
C6 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C16 C11 C12 121.0(7) . . ?
C16 C11 O3 120.5(6) . . ?
C12 C11 O3 118.4(6) . . ?
C11 C12 C13 117.9(6) . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 C17 120.4(7) . . ?
C12 C13 C17 119.0(7) . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 122.2(7) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C11 C16 C15 118.3(7) . . ?
C11 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
O2 C17 O1 125.5(9) . . ?
O2 C17 C13 121.3(9) . . ?
O1 C17 C13 112.9(7) . . ?
C19 C18 C23 121.0(6) . . ?
C19 C18 O3 117.2(6) . . ?
C23 C18 O3 121.7(6) . . ?
C18 C19 C20 118.8(6) . . ?
C18 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 . . ?
C19 C20 C21 122.2(7) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C20 C21 C22 117.9(6) . . ?
C20 C21 C24 114.2(6) . . ?
C22 C21 C24 127.9(6) . . ?
C23 C22 C21 118.7(6) . . ?
C23 C22 C25 114.5(6) . . ?
C21 C22 C25 126.6(6) . . ?
C18 C23 C22 121.1(6) . . ?
C18 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
O7 C24 O6 120.9(7) . . ?
O7 C24 C21 120.5(8) . . ?
O6 C24 C21 118.5(7) . . ?
O4 C25 O5 122.1(6) . . ?
O4 C25 C22 118.9(6) . . ?
O5 C25 C22 119.1(6) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1468930'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 Cu I0 N4 O9'
_chemical_formula_weight         609.03

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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2 1/c'

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

_cell_length_a                   10.0949(7)
_cell_length_b                   24.2027(15)
_cell_length_c                   10.3445(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.760(3)
_cell_angle_gamma                90.00
_cell_volume                     2504.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4591
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      25.36

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7533
_exptl_absorpt_correction_T_max  0.8493
_exptl_absorpt_process_details   ?

_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 Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14380
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.36
_reflns_number_total             4531
_reflns_number_gt                3115
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  SHELXP-97
_computing_publication_material  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)+(0.1000P)²+0.0000P] 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         4531
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57109(5) 0.26766(2) 0.43011(5) 0.01282(18) Uani 1 1 d . . .
N1 N 0.4297(3) 0.29723(14) 0.2980(3) 0.0151(8) Uani 1 1 d . . .
N2 N 0.2571(3) 0.30323(15) 0.1454(3) 0.0147(8) Uani 1 1 d . . .
N3 N -0.1534(3) 0.23724(15) -0.2453(3) 0.0158(8) Uani 1 1 d . . .
N4 N 0.6921(3) 0.23899(15) 0.5828(3) 0.0148(8) Uani 1 1 d . . .
O1 O 0.5889(3) 0.19928(12) 0.3341(3) 0.0154(7) Uani 1 1 d . . .
O2 O 0.4325(3) 0.15973(13) 0.4354(3) 0.0246(8) Uani 1 1 d . . .
O3 O 0.4102(3) 0.15985(13) 0.0845(3) 0.0195(7) Uani 1 1 d . . .
O4 O 0.6085(3) 0.15926(12) 0.0095(3) 0.0147(7) Uani 1 1 d . . .
O5 O 0.6205(3) 0.03823(12) 0.0015(3) 0.0190(7) Uani 1 1 d . . .
O6 O 1.0838(3) 0.11744(17) 0.1572(4) 0.0380(10) Uani 1 1 d . . .
O7 O 1.1988(3) 0.09607(14) -0.0062(4) 0.0300(8) Uani 1 1 d . . .
H7 H 1.2624 0.1102 0.0437 0.045 Uiso 1 1 calc R . .
O8 O 0.031(2) 0.4543(5) 0.007(2) 0.453(17) Uani 1 1 d . . .
H8B H -0.0489 0.4652 -0.0143 0.680 Uiso 1 1 d R . .
H8C H 0.0603 0.4665 0.0829 0.680 Uiso 1 1 d R . .
O9 O 0.2368(4) 0.07975(16) 0.3977(4) 0.0466(11) Uani 1 1 d . . .
H9B H 0.1809 0.0998 0.4306 0.070 Uiso 1 1 d R . .
H9C H 0.2019 0.0682 0.3232 0.070 Uiso 1 1 d R . .
C1 C 0.3975(4) 0.35270(18) 0.2761(4) 0.0172(10) Uani 1 1 d . . .
H1A H 0.4429 0.3830 0.3205 0.021 Uiso 1 1 calc R . .
C2 C 0.3436(4) 0.26927(18) 0.2181(4) 0.0148(9) Uani 1 1 d . . .
H2A H 0.3420 0.2301 0.2118 0.018 Uiso 1 1 calc R . .
C3 C 0.2919(4) 0.35655(18) 0.1826(4) 0.0184(10) Uani 1 1 d . . .
H3A H 0.2496 0.3895 0.1487 0.022 Uiso 1 1 calc R . .
C4 C 0.1523(4) 0.28711(18) 0.0448(4) 0.0147(9) Uani 1 1 d . . .
C5 C 0.1634(4) 0.23783(18) -0.0204(4) 0.0187(10) Uani 1 1 d . . .
H5A H 0.2404 0.2153 0.0002 0.022 Uiso 1 1 calc R . .
C6 C 0.0621(4) 0.22178(19) -0.1150(4) 0.0181(10) Uani 1 1 d . . .
H6A H 0.0680 0.1876 -0.1590 0.022 Uiso 1 1 calc R . .
C7 C -0.0477(4) 0.25510(18) -0.1463(4) 0.0165(10) Uani 1 1 d . . .
C8 C -0.0601(4) 0.3046(2) -0.0820(5) 0.0218(11) Uani 1 1 d . . .
H8A H -0.1369 0.3272 -0.1038 0.026 Uiso 1 1 calc R . .
C9 C 0.0409(5) 0.32079(19) 0.0144(5) 0.0213(11) Uani 1 1 d . . .
H9A H 0.0342 0.3546 0.0596 0.026 Uiso 1 1 calc R . .
C10 C -0.2155(4) 0.18608(19) -0.2516(5) 0.0204(10) Uani 1 1 d . . .
H10A H -0.1960 0.1559 -0.1933 0.024 Uiso 1 1 calc R . .
C11 C -0.3095(5) 0.18785(19) -0.3578(4) 0.0197(10) Uani 1 1 d . . .
H11A H -0.3680 0.1584 -0.3873 0.024 Uiso 1 1 calc R . .
C12 C -0.2121(4) 0.26709(19) -0.3469(4) 0.0190(10) Uani 1 1 d . . .
H12A H -0.1876 0.3038 -0.3656 0.023 Uiso 1 1 calc R . .
C13 C 0.5607(4) 0.10266(18) 0.3098(4) 0.0153(9) Uani 1 1 d . . .
C14 C 0.5717(4) 0.09628(16) 0.1768(4) 0.0118(9) Uani 1 1 d . . .
C15 C 0.6179(4) 0.04658(17) 0.1347(4) 0.0156(10) Uani 1 1 d . . .
C16 C 0.6538(5) 0.00351(19) 0.2207(5) 0.0223(11) Uani 1 1 d . . .
H16A H 0.6866 -0.0301 0.1899 0.027 Uiso 1 1 calc R . .
C17 C 0.6417(5) 0.0097(2) 0.3511(5) 0.0291(12) Uani 1 1 d . . .
H17A H 0.6658 -0.0196 0.4105 0.035 Uiso 1 1 calc R . .
C18 C 0.5938(5) 0.05939(19) 0.3954(5) 0.0245(11) Uani 1 1 d . . .
H18A H 0.5839 0.0635 0.4849 0.029 Uiso 1 1 calc R . .
C19 C 0.5207(4) 0.15775(18) 0.3634(4) 0.0152(10) Uani 1 1 d . . .
C20 C 0.5263(4) 0.14187(17) 0.0835(4) 0.0122(9) Uani 1 1 d . . .
C21 C 0.7408(4) 0.04534(17) -0.0471(5) 0.0173(10) Uani 1 1 d . . .
C22 C 0.7440(5) 0.02880(19) -0.1745(5) 0.0239(11) Uani 1 1 d . . .
H22A H 0.6664 0.0133 -0.2233 0.029 Uiso 1 1 calc R . .
C23 C 0.8593(5) 0.0347(2) -0.2309(5) 0.0301(12) Uani 1 1 d . . .
H23A H 0.8607 0.0236 -0.3188 0.036 Uiso 1 1 calc R . .
C24 C 0.9744(5) 0.0572(2) -0.1591(5) 0.0257(11) Uani 1 1 d . . .
H24A H 1.0542 0.0613 -0.1974 0.031 Uiso 1 1 calc R . .
C25 C 0.9698(4) 0.07325(18) -0.0316(5) 0.0184(10) Uani 1 1 d . . .
C26 C 0.8534(4) 0.06781(17) 0.0261(5) 0.0178(10) Uani 1 1 d . . .
H26A H 0.8512 0.0792 0.1136 0.021 Uiso 1 1 calc R . .
C27 C 1.0891(5) 0.0976(2) 0.0504(5) 0.0237(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.951(3) . ?
Cu1 O4 1.965(3) 4_566 ?
Cu1 N1 1.972(3) . ?
Cu1 N4 1.987(3) . ?
N1 C2 1.305(5) . ?
N1 C1 1.393(5) . ?
N2 C2 1.351(5) . ?
N2 C3 1.378(6) . ?
N2 C4 1.435(5) . ?
N3 C12 1.345(5) . ?
N3 C10 1.385(6) . ?
N3 C7 1.442(5) . ?
N4 C12 1.317(6) 1_656 ?
N4 C11 1.383(6) 1_656 ?
O1 C19 1.278(5) . ?
O2 C19 1.236(5) . ?
O3 C20 1.252(5) . ?
O4 C20 1.274(5) . ?
O4 Cu1 1.965(3) 4_565 ?
O5 C21 1.387(5) . ?
O5 C15 1.396(5) . ?
O6 C27 1.212(6) . ?
O7 C27 1.322(6) . ?
O7 H7 0.8400 . ?
O8 H8B 0.8500 . ?
O8 H8C 0.8501 . ?
O9 H9B 0.8498 . ?
O9 H9C 0.8501 . ?
C1 C3 1.342(6) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(6) . ?
C4 C9 1.390(6) . ?
C5 C6 1.373(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.373(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(6) . ?
C8 C9 1.383(6) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.352(6) . ?
C10 H10A 0.9500 . ?
C11 N4 1.383(6) 1_454 ?
C11 H11A 0.9500 . ?
C12 N4 1.317(6) 1_454 ?
C12 H12A 0.9500 . ?
C13 C18 1.383(6) . ?
C13 C14 1.404(6) . ?
C13 C19 1.520(6) . ?
C14 C15 1.382(6) . ?
C14 C20 1.496(6) . ?
C15 C16 1.386(6) . ?
C16 C17 1.379(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C21 C22 1.382(7) . ?
C21 C26 1.389(6) . ?
C22 C23 1.378(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.401(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(6) . ?
C25 C27 1.497(7) . ?
C26 H26A 0.9500 . ?

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 Cu1 O4 161.90(12) . 4_566 ?
O1 Cu1 N1 93.59(13) . . ?
O4 Cu1 N1 92.49(13) 4_566 . ?
O1 Cu1 N4 91.12(13) . . ?
O4 Cu1 N4 85.36(13) 4_566 . ?
N1 Cu1 N4 170.87(15) . . ?
C2 N1 C1 106.0(4) . . ?
C2 N1 Cu1 127.5(3) . . ?
C1 N1 Cu1 126.4(3) . . ?
C2 N2 C3 107.0(4) . . ?
C2 N2 C4 126.6(4) . . ?
C3 N2 C4 126.3(4) . . ?
C12 N3 C10 107.1(4) . . ?
C12 N3 C7 126.9(4) . . ?
C10 N3 C7 126.0(4) . . ?
C12 N4 C11 105.6(4) 1_656 1_656 ?
C12 N4 Cu1 125.8(3) 1_656 . ?
C11 N4 Cu1 128.5(3) 1_656 . ?
C19 O1 Cu1 117.1(3) . . ?
C20 O4 Cu1 116.4(3) . 4_565 ?
C21 O5 C15 118.2(3) . . ?
C27 O7 H7 109.5 . . ?
H8B O8 H8C 109.5 . . ?
H9B O9 H9C 109.5 . . ?
C3 C1 N1 109.2(4) . . ?
C3 C1 H1A 125.4 . . ?
N1 C1 H1A 125.4 . . ?
N1 C2 N2 111.2(4) . . ?
N1 C2 H2A 124.4 . . ?
N2 C2 H2A 124.4 . . ?
C1 C3 N2 106.5(4) . . ?
C1 C3 H3A 126.8 . . ?
N2 C3 H3A 126.8 . . ?
C5 C4 C9 120.8(4) . . ?
C5 C4 N2 119.2(4) . . ?
C9 C4 N2 120.0(4) . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 121.2(4) . . ?
C6 C7 N3 119.2(4) . . ?
C8 C7 N3 119.6(4) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C4 119.5(4) . . ?
C8 C9 H9A 120.3 . . ?
C4 C9 H9A 120.3 . . ?
C11 C10 N3 105.9(4) . . ?
C11 C10 H10A 127.1 . . ?
N3 C10 H10A 127.1 . . ?
C10 C11 N4 109.9(4) . 1_454 ?
C10 C11 H11A 125.1 . . ?
N4 C11 H11A 125.1 1_454 . ?
N4 C12 N3 111.5(4) 1_454 . ?
N4 C12 H12A 124.2 1_454 . ?
N3 C12 H12A 124.2 . . ?
C18 C13 C14 120.0(4) . . ?
C18 C13 C19 118.9(4) . . ?
C14 C13 C19 121.0(4) . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 C20 121.7(4) . . ?
C13 C14 C20 119.6(4) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 O5 119.3(4) . . ?
C16 C15 O5 119.1(4) . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C13 C18 C17 120.4(5) . . ?
C13 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
O2 C19 O1 124.6(4) . . ?
O2 C19 C13 120.2(4) . . ?
O1 C19 C13 115.1(4) . . ?
O3 C20 O4 125.2(4) . . ?
O3 C20 C14 117.1(4) . . ?
O4 C20 C14 117.6(4) . . ?
C22 C21 O5 116.3(4) . . ?
C22 C21 C26 120.7(4) . . ?
O5 C21 C26 122.9(4) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 C27 121.6(4) . . ?
C26 C25 C27 117.0(4) . . ?
C21 C26 C25 118.6(4) . . ?
C21 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
O6 C27 O7 123.9(5) . . ?
O6 C27 C25 122.8(4) . . ?
O7 C27 C25 113.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1468931'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H51 Ag3 N12 O16'
_chemical_formula_weight         1591.80

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.766(9)
_cell_length_b                   14.061(13)
_cell_length_c                   23.12(2)
_cell_angle_alpha                82.775(12)
_cell_angle_beta                 80.273(11)
_cell_angle_gamma                72.370(12)
_cell_volume                     2973(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10476
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_process_details   ?

_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 Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16119
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9933
_reflns_number_gt                3875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1582P)²+0.0000P] 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         9933
_refine_ls_number_parameters     802
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.093
_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
Ag1 Ag 0.25014(19) 0.24998(14) 0.25002(7) 0.0374(3) Uani 1 1 d . . .
Ag2 Ag 0.39384(15) 0.06520(11) 0.33389(5) 0.0416(4) Uani 1 1 d . . .
Ag3 Ag -0.10595(15) 0.56513(11) 0.83391(5) 0.0410(4) Uani 1 1 d . . .
O1 O -0.0747(13) 0.0345(9) 0.0459(4) 0.049(4) Uani 1 1 d D . .
O2 O 0.0703(14) -0.0954(11) 0.0959(5) 0.053(4) Uani 1 1 d D . .
O3 O -0.0644(11) -0.0260(8) 0.3053(4) 0.032(3) Uani 1 1 d . . .
O4 O 0.0810(12) 0.1319(9) 0.3282(4) 0.040(3) Uani 1 1 d . . .
H4 H 0.0038 0.1567 0.3151 0.048 Uiso 1 1 calc R . .
O5 O 0.1693(12) 0.0193(9) 0.3984(4) 0.037(3) Uani 1 1 d . . .
O6 O -0.0533(12) 0.2105(9) 0.4579(4) 0.041(3) Uani 1 1 d . . .
O7 O -0.1273(13) 0.1343(9) 0.5415(4) 0.045(3) Uani 1 1 d . . .
H7 H -0.1667 0.0899 0.5522 0.054 Uiso 1 1 calc R . .
O8 O -0.5772(14) 0.5339(10) 0.5450(5) 0.053(4) Uani 1 1 d D . .
O9 O -0.4325(14) 0.4053(11) 0.5949(4) 0.050(4) Uani 1 1 d . . .
O10 O -0.5648(11) 0.4743(8) 0.8054(4) 0.032(3) Uani 1 1 d . . .
O11 O -0.4218(12) 0.6330(9) 0.8274(4) 0.043(3) Uani 1 1 d . . .
O12 O -0.3319(11) 0.5191(9) 0.8986(4) 0.034(3) Uani 1 1 d . . .
O13 O -0.5532(13) 0.7102(9) 0.9570(4) 0.043(3) Uani 1 1 d . . .
O14 O -0.6269(12) 0.6350(8) 1.0411(4) 0.039(3) Uani 1 1 d . . .
H14 H -0.6673 0.5911 1.0517 0.046 Uiso 1 1 calc R . .
N1 N 0.2999(14) 0.1358(11) 0.1940(5) 0.035(4) Uani 1 1 d . . .
N2 N 0.3680(13) 0.0550(10) 0.1139(5) 0.0252(7) Uani 1 1 d . . .
N3 N 0.1992(14) 0.3641(10) 0.3059(5) 0.029(3) Uani 1 1 d . . .
N4 N 0.1320(13) 0.4456(10) 0.3865(5) 0.0252(7) Uani 1 1 d . . .
N5 N 0.4779(15) -0.0662(11) 0.2835(5) 0.037(4) Uani 1 1 d . . .
N6 N 0.5640(13) -0.1611(10) 0.2078(5) 0.0252(7) Uani 1 1 d U . .
N7 N 0.8343(13) -0.2593(10) -0.0218(5) 0.0252(7) Uani 1 1 d . . .
N8 N 0.8819(14) -0.3236(10) -0.1073(5) 0.030(3) Uani 1 1 d . . .
N9 N 0.3852(15) 0.1756(10) 0.3934(6) 0.035(4) Uani 1 1 d . . .
N10 N 0.3333(13) 0.2399(10) 0.4803(5) 0.0252(7) Uani 1 1 d . . .
N11 N 0.0619(13) 0.3414(10) 0.7084(5) 0.0252(7) Uani 1 1 d . . .
N12 N -0.0233(16) 0.4320(12) 0.7852(6) 0.047(5) Uani 1 1 d . . .
C1 C 0.2335(16) 0.0606(13) 0.1995(7) 0.032(4) Uani 1 1 d . . .
H1A H 0.1692 0.0470 0.2318 0.038 Uiso 1 1 calc R . .
C2 C 0.2775(17) 0.0097(13) 0.1502(6) 0.036(5) Uani 1 1 d . . .
H2A H 0.2509 -0.0453 0.1428 0.043 Uiso 1 1 calc R . .
C3 C 0.3816(15) 0.1299(10) 0.1406(5) 0.019(3) Uani 1 1 d . . .
H3A H 0.4387 0.1717 0.1248 0.023 Uiso 1 1 calc R . .
C4 C 0.4365(16) 0.0265(11) 0.0555(6) 0.0217(12) Uani 1 1 d U . .
C5 C 0.3612(16) -0.0104(12) 0.0222(6) 0.027(4) Uani 1 1 d . . .
H5A H 0.2696 -0.0171 0.0368 0.032 Uiso 1 1 calc R . .
C6 C 0.5713(17) 0.0374(13) 0.0344(6) 0.031(4) Uani 1 1 d . . .
H6A H 0.6184 0.0628 0.0578 0.037 Uiso 1 1 calc R . .
C7 C 0.1206(18) 0.3698(14) 0.3599(6) 0.038(5) Uani 1 1 d . . .
H7A H 0.0659 0.3268 0.3764 0.045 Uiso 1 1 calc R . .
C8 C 0.2250(15) 0.4915(12) 0.3484(6) 0.025(4) Uani 1 1 d . . .
H8B H 0.2544 0.5456 0.3552 0.030 Uiso 1 1 calc R . .
C9 C 0.2630(18) 0.4402(13) 0.2994(6) 0.035(5) Uani 1 1 d . . .
H9A H 0.3238 0.4546 0.2661 0.042 Uiso 1 1 calc R . .
C10 C 0.0649(16) 0.4728(11) 0.4448(6) 0.0217(19) Uani 1 1 d U . .
C11 C -0.0741(15) 0.4637(10) 0.4652(6) 0.021(4) Uani 1 1 d . . .
H11A H -0.1234 0.4408 0.4413 0.026 Uiso 1 1 calc R . .
C12 C 0.1367(16) 0.5109(12) 0.4787(6) 0.027(4) Uani 1 1 d . . .
H12A H 0.2271 0.5193 0.4637 0.032 Uiso 1 1 calc R . .
C13 C 0.414(2) -0.1429(16) 0.2924(8) 0.055(6) Uani 1 1 d . . .
H13A H 0.3479 -0.1532 0.3249 0.066 Uiso 1 1 calc R . .
C14 C 0.462(2) -0.2010(14) 0.2462(7) 0.045(5) Uani 1 1 d . . .
H14A H 0.4338 -0.2564 0.2407 0.054 Uiso 1 1 calc R . .
C15 C 0.5450(16) -0.0830(14) 0.2398(7) 0.0439(18) Uani 1 1 d . . .
H15A H 0.5945 -0.0370 0.2232 0.053 Uiso 1 1 calc R . .
C16 C 0.6369(16) -0.1899(11) 0.1497(6) 0.0217(12) Uani 1 1 d U . .
C17 C 0.5590(19) -0.2169(12) 0.1130(7) 0.036(4) Uani 1 1 d . . .
H17A H 0.4643 -0.2191 0.1258 0.043 Uiso 1 1 calc R . .
C18 C 0.6264(18) -0.2407(12) 0.0564(7) 0.034(4) Uani 1 1 d . . .
H18A H 0.5755 -0.2578 0.0308 0.041 Uiso 1 1 calc R . .
C19 C 0.7688(16) -0.2392(11) 0.0378(6) 0.0217(12) Uani 1 1 d . . .
C20 C 0.8461(19) -0.2163(12) 0.0770(7) 0.038(5) Uani 1 1 d . . .
H20A H 0.9424 -0.2175 0.0651 0.046 Uiso 1 1 calc R . .
C21 C 0.7809(18) -0.1914(13) 0.1342(8) 0.044(5) Uani 1 1 d . . .
H21A H 0.8323 -0.1766 0.1605 0.052 Uiso 1 1 calc R . .
C22 C 0.8035(18) -0.3238(12) -0.0535(6) 0.036(3) Uani 1 1 d . . .
H22A H 0.7393 -0.3615 -0.0402 0.043 Uiso 1 1 calc R . .
C23 C 0.9399(18) -0.2211(15) -0.0555(7) 0.0439(18) Uani 1 1 d . . .
H23A H 0.9826 -0.1766 -0.0445 0.053 Uiso 1 1 calc R . .
C24 C 0.9679(18) -0.2612(13) -0.1069(7) 0.037(5) Uani 1 1 d . . .
H24A H 1.0356 -0.2490 -0.1381 0.045 Uiso 1 1 calc R . .
C25 C 0.3048(18) 0.1799(15) 0.4451(7) 0.0439(18) Uani 1 1 d . . .
H25A H 0.2357 0.1454 0.4565 0.053 Uiso 1 1 calc R . .
C26 C 0.4371(19) 0.2791(11) 0.4462(7) 0.038(3) Uani 1 1 d . . .
H26A H 0.4799 0.3232 0.4575 0.045 Uiso 1 1 calc R . .
C27 C 0.4646(18) 0.2409(13) 0.3929(7) 0.037(5) Uani 1 1 d . . .
H27A H 0.5278 0.2567 0.3609 0.044 Uiso 1 1 calc R . .
C28 C 0.2637(16) 0.2629(11) 0.5390(6) 0.0217(19) Uani 1 1 d . . .
C29 C 0.1230(17) 0.2606(12) 0.5566(6) 0.031(4) Uani 1 1 d . . .
H29A H 0.0720 0.2434 0.5310 0.038 Uiso 1 1 calc R . .
C30 C 0.0580(18) 0.2844(13) 0.6133(6) 0.034(4) Uani 1 1 d . . .
H30A H -0.0376 0.2840 0.6254 0.041 Uiso 1 1 calc R . .
C31 C 0.1349(16) 0.3089(11) 0.6524(6) 0.0217(12) Uani 1 1 d . . .
C32 C 0.279(2) 0.3082(13) 0.6331(6) 0.040(5) Uani 1 1 d . . .
H32A H 0.3316 0.3241 0.6587 0.048 Uiso 1 1 calc R . .
C33 C 0.3462(18) 0.2844(14) 0.5768(7) 0.043(5) Uani 1 1 d . . .
H33A H 0.4426 0.2829 0.5646 0.052 Uiso 1 1 calc R . .
C34 C -0.034(2) 0.2981(14) 0.7444(7) 0.048(5) Uani 1 1 d . . .
H34A H -0.0570 0.2411 0.7382 0.057 Uiso 1 1 calc R . .
C35 C -0.088(2) 0.3559(14) 0.7912(7) 0.044(5) Uani 1 1 d . . .
H35A H -0.1579 0.3454 0.8222 0.053 Uiso 1 1 calc R . .
C36 C 0.0671(16) 0.4230(14) 0.7334(6) 0.0439(18) Uani 1 1 d U . .
H36A H 0.1233 0.4653 0.7176 0.053 Uiso 1 1 calc R . .
C37 C -0.1571(16) 0.0815(12) 0.4493(6) 0.023(4) Uani 1 1 d . . .
C38 C -0.2808(16) 0.0530(13) 0.4721(6) 0.029(4) Uani 1 1 d . . .
H38A H -0.3274 0.0689 0.5097 0.035 Uiso 1 1 calc R . .
C39 C -0.3357(15) 0.0006(11) 0.4387(6) 0.023(4) Uani 1 1 d . . .
H39A H -0.4199 -0.0171 0.4537 0.028 Uiso 1 1 calc R . .
C40 C -0.2647(15) -0.0255(11) 0.3829(6) 0.024(4) Uani 1 1 d . . .
H40A H -0.3000 -0.0615 0.3609 0.029 Uiso 1 1 calc R . .
C41 C -0.1401(15) 0.0031(11) 0.3605(6) 0.021(3) Uani 1 1 d U . .
C42 C -0.0854(15) 0.0563(12) 0.3928(5) 0.022(4) Uani 1 1 d . . .
C43 C -0.1075(16) 0.1466(12) 0.4826(7) 0.028(4) Uani 1 1 d . . .
C44 C 0.0644(17) 0.0727(12) 0.3711(6) 0.025(4) Uani 1 1 d . . .
C45 C -0.1296(17) 0.0238(12) 0.2553(6) 0.026(4) Uani 1 1 d . . .
C46 C -0.2445(17) 0.1107(12) 0.2561(7) 0.030(4) Uani 1 1 d . . .
H46A H -0.2876 0.1389 0.2914 0.036 Uiso 1 1 calc R . .
C47 C -0.2938(18) 0.1543(14) 0.2042(7) 0.035(4) Uani 1 1 d . . .
H47A H -0.3726 0.2115 0.2043 0.042 Uiso 1 1 calc R . .
C48 C -0.2255(19) 0.1127(15) 0.1513(7) 0.041(5) Uani 1 1 d . . .
H48A H -0.2579 0.1435 0.1161 0.049 Uiso 1 1 calc R . .
C49 C -0.1069(17) 0.0239(12) 0.1506(6) 0.028(4) Uani 1 1 d U . .
C50 C -0.0615(15) -0.0178(12) 0.2026(6) 0.024(4) Uani 1 1 d . . .
H50 H 0.0167 -0.0754 0.2031 0.035 Uiso 1 1 calc R . .
C51 C -0.0298(18) -0.0183(13) 0.0932(6) 0.039(5) Uani 1 1 d D . .
C52 C -0.6576(16) 0.5796(12) 0.9497(6) 0.024(4) Uani 1 1 d . . .
C53 C -0.7860(16) 0.5529(12) 0.9697(6) 0.031(4) Uani 1 1 d . . .
H53A H -0.8385 0.5720 1.0059 0.037 Uiso 1 1 calc R . .
C54 C -0.8354(18) 0.4985(13) 0.9365(7) 0.037(5) Uani 1 1 d . . .
H54A H -0.9175 0.4781 0.9511 0.044 Uiso 1 1 calc R . .
C55 C -0.7627(17) 0.4749(13) 0.8818(6) 0.032(4) Uani 1 1 d . . .
H55A H -0.7948 0.4380 0.8592 0.039 Uiso 1 1 calc R . .
C56 C -0.6420(18) 0.5060(13) 0.8606(6) 0.031(4) Uani 1 1 d . . .
C57 C -0.5814(16) 0.5549(11) 0.8932(6) 0.024(4) Uani 1 1 d . . .
C58 C -0.6059(17) 0.6467(14) 0.9827(6) 0.031(4) Uani 1 1 d . . .
C59 C -0.4332(18) 0.5726(13) 0.8709(7) 0.029(4) Uani 1 1 d . . .
C60 C -0.6268(17) 0.5233(12) 0.7564(6) 0.025(4) Uani 1 1 d . . .
C61 C -0.7437(18) 0.6089(14) 0.7574(6) 0.033(4) Uani 1 1 d . . .
H61A H -0.7882 0.6354 0.7930 0.039 Uiso 1 1 calc R . .
C62 C -0.7950(18) 0.6558(13) 0.7050(6) 0.035(4) Uani 1 1 d . . .
H62A H -0.8737 0.7132 0.7061 0.042 Uiso 1 1 calc R . .
C63 C -0.7294(16) 0.6172(11) 0.6512(6) 0.025(4) Uani 1 1 d . . .
H63A H -0.7633 0.6491 0.6165 0.030 Uiso 1 1 calc R . .
C64 C -0.6166(16) 0.5335(11) 0.6498(6) 0.024(4) Uani 1 1 d U . .
C65 C -0.5632(17) 0.4812(12) 0.7027(6) 0.027(4) Uani 1 1 d . . .
H65A H -0.4888 0.4214 0.7015 0.033 Uiso 1 1 calc R . .
C66 C -0.5313(18) 0.4847(12) 0.5932(6) 0.036(5) Uani 1 1 d D . .
OW1 O -0.2431(12) 0.2631(9) 0.6293(5) 0.050(4) Uani 1 1 d . . .
HW1A H -0.2962 0.2851 0.6607 0.075 Uiso 1 1 d R . .
HW1D H -0.2821 0.2947 0.5996 0.075 Uiso 1 1 d R . .
OW2 O 0.2585(12) -0.2385(9) 0.1301(5) 0.050(4) Uani 1 1 d . . .
HW2C H 0.2096 -0.2231 0.1634 0.075 Uiso 1 1 d R . .
HW2D H 0.2151 -0.2010 0.1030 0.075 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 N3 2.076(12) . ?
Ag1 N1 2.081(14) . ?
Ag1 Ag2 3.150(3) . ?
Ag1 Ag3 3.153(3) 2_566 ?
Ag2 N9 2.174(13) . ?
Ag2 N5 2.177(13) . ?
Ag2 O5 2.638(10) . ?
Ag3 N8 2.163(14) 1_466 ?
Ag3 N12 2.175(14) . ?
Ag3 O12 2.652(10) . ?
Ag3 Ag1 3.153(3) 2_566 ?
O1 C51 1.304(11) . ?
O2 C51 1.224(14) . ?
O3 C41 1.404(15) . ?
O3 C45 1.417(17) . ?
O4 C44 1.234(17) . ?
O4 H4 0.8200 . ?
O5 C44 1.283(18) . ?
O6 C43 1.213(17) . ?
O7 C43 1.341(17) . ?
O7 H7 0.8200 . ?
O8 C66 1.307(15) . ?
O9 C66 1.236(18) . ?
O10 C60 1.382(17) . ?
O10 C56 1.417(15) . ?
O11 C59 1.245(18) . ?
O12 C59 1.263(19) . ?
O13 C58 1.206(18) . ?
O14 C58 1.328(15) . ?
O14 H14 0.8200 . ?
N1 C3 1.349(16) . ?
N1 C1 1.38(2) . ?
N2 C3 1.336(17) . ?
N2 C2 1.359(19) . ?
N2 C4 1.449(16) . ?
N3 C7 1.349(17) . ?
N3 C9 1.37(2) . ?
N4 C7 1.34(2) . ?
N4 C8 1.399(16) . ?
N4 C10 1.441(16) . ?
N5 C15 1.118(17) . ?
N5 C13 1.38(2) . ?
N6 C15 1.35(2) . ?
N6 C14 1.416(18) . ?
N6 C16 1.454(16) . ?
N7 C22 1.363(18) . ?
N7 C23 1.385(19) . ?
N7 C19 1.440(16) . ?
N8 C22 1.346(17) . ?
N8 C24 1.388(19) . ?
N8 Ag3 2.163(14) 1_644 ?
N9 C25 1.313(18) . ?
N9 C27 1.37(2) . ?
N10 C25 1.36(2) . ?
N10 C26 1.382(19) . ?
N10 C28 1.440(16) . ?
N11 C36 1.37(2) . ?
N11 C34 1.37(2) . ?
N11 C31 1.428(16) . ?
N12 C36 1.357(17) . ?
N12 C35 1.38(2) . ?
C1 C2 1.361(19) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C6 1.37(2) . ?
C4 C5 1.39(2) . ?
C5 C6 1.404(17) 2_655 ?
C5 H5A 0.9300 . ?
C6 C5 1.404(17) 2_655 ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.36(2) . ?
C8 H8B 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C12 1.382(19) . ?
C10 C11 1.399(19) . ?
C11 C12 1.379(18) 2_566 ?
C11 H11A 0.9300 . ?
C12 C11 1.379(18) 2_566 ?
C12 H12A 0.9300 . ?
C13 C14 1.36(2) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.38(2) . ?
C16 C21 1.39(2) . ?
C17 C18 1.395(19) . ?
C17 H17A 0.9300 . ?
C18 C19 1.39(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.396(19) . ?
C20 C21 1.40(2) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.33(2) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.36(2) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.37(2) . ?
C28 C33 1.40(2) . ?
C29 C30 1.390(19) . ?
C29 H29A 0.9300 . ?
C30 C31 1.40(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.40(2) . ?
C32 C33 1.386(19) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.37(2) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.387(19) . ?
C37 C42 1.409(17) . ?
C37 C43 1.49(2) . ?
C38 C39 1.397(19) . ?
C38 H38A 0.9300 . ?
C39 C40 1.393(18) . ?
C39 H39A 0.9300 . ?
C40 C41 1.393(18) . ?
C40 H40A 0.9300 . ?
C41 C42 1.386(19) . ?
C42 C44 1.540(19) . ?
C45 C46 1.39(2) . ?
C45 C50 1.393(19) . ?
C46 C47 1.37(2) . ?
C46 H46A 0.9300 . ?
C47 C48 1.40(2) . ?
C47 H47A 0.9300 . ?
C48 C49 1.42(2) . ?
C48 H48A 0.9300 . ?
C49 C50 1.35(2) . ?
C49 C51 1.51(2) . ?
C50 H50 0.9300 . ?
C52 C53 1.41(2) . ?
C52 C57 1.417(18) . ?
C52 C58 1.53(2) . ?
C53 C54 1.38(2) . ?
C53 H53A 0.9300 . ?
C54 C55 1.37(2) . ?
C54 H54A 0.9300 . ?
C55 C56 1.37(2) . ?
C55 H55A 0.9300 . ?
C56 C57 1.39(2) . ?
C57 C59 1.536(19) . ?
C60 C61 1.39(2) . ?
C60 C65 1.405(19) . ?
C61 C62 1.40(2) . ?
C61 H61A 0.9300 . ?
C62 C63 1.394(19) . ?
C62 H62A 0.9300 . ?
C63 C64 1.35(2) . ?
C63 H63A 0.9300 . ?
C64 C65 1.44(2) . ?
C64 C66 1.55(2) . ?
C65 H65A 0.9300 . ?
OW1 HW1A 0.8500 . ?
OW1 HW1D 0.8500 . ?
OW2 HW2C 0.8501 . ?
OW2 HW2D 0.8500 . ?

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
N3 Ag1 N1 179.7(7) . . ?
N3 Ag1 Ag2 100.4(4) . . ?
N1 Ag1 Ag2 79.8(4) . . ?
N3 Ag1 Ag3 79.6(4) . 2_566 ?
N1 Ag1 Ag3 100.2(4) . 2_566 ?
Ag2 Ag1 Ag3 179.93(9) . 2_566 ?
N9 Ag2 N5 159.9(5) . . ?
N9 Ag2 O5 91.3(4) . . ?
N5 Ag2 O5 98.9(5) . . ?
N9 Ag2 Ag1 85.6(4) . . ?
N5 Ag2 Ag1 108.6(3) . . ?
O5 Ag2 Ag1 103.4(3) . . ?
N8 Ag3 N12 160.7(6) 1_466 . ?
N8 Ag3 O12 90.9(4) 1_466 . ?
N12 Ag3 O12 97.9(5) . . ?
N8 Ag3 Ag1 84.8(3) 1_466 2_566 ?
N12 Ag3 Ag1 109.5(4) . 2_566 ?
O12 Ag3 Ag1 103.3(3) . 2_566 ?
C41 O3 C45 116.7(11) . . ?
C44 O4 H4 109.5 . . ?
C44 O5 Ag2 101.8(9) . . ?
C43 O7 H7 109.5 . . ?
C60 O10 C56 116.1(12) . . ?
C59 O12 Ag3 100.5(9) . . ?
C58 O14 H14 109.5 . . ?
C3 N1 C1 106.0(12) . . ?
C3 N1 Ag1 127.4(11) . . ?
C1 N1 Ag1 125.6(9) . . ?
C3 N2 C2 109.0(11) . . ?
C3 N2 C4 126.0(12) . . ?
C2 N2 C4 125.0(13) . . ?
C7 N3 C9 105.5(13) . . ?
C7 N3 Ag1 128.1(11) . . ?
C9 N3 Ag1 125.3(10) . . ?
C7 N4 C8 107.8(12) . . ?
C7 N4 C10 126.0(13) . . ?
C8 N4 C10 126.1(13) . . ?
C15 N5 C13 100.1(15) . . ?
C15 N5 Ag2 135.2(14) . . ?
C13 N5 Ag2 121.8(11) . . ?
C15 N6 C14 94.7(11) . . ?
C15 N6 C16 135.6(13) . . ?
C14 N6 C16 128.7(13) . . ?
C22 N7 C23 108.7(12) . . ?
C22 N7 C19 124.0(12) . . ?
C23 N7 C19 127.3(14) . . ?
C22 N8 C24 106.3(13) . . ?
C22 N8 Ag3 120.1(11) . 1_644 ?
C24 N8 Ag3 131.7(10) . 1_644 ?
C25 N9 C27 105.4(14) . . ?
C25 N9 Ag2 121.2(13) . . ?
C27 N9 Ag2 132.8(11) . . ?
C25 N10 C26 105.0(12) . . ?
C25 N10 C28 127.4(13) . . ?
C26 N10 C28 127.5(13) . . ?
C36 N11 C34 108.9(11) . . ?
C36 N11 C31 126.5(12) . . ?
C34 N11 C31 124.5(13) . . ?
C36 N12 C35 106.9(14) . . ?
C36 N12 Ag3 126.0(12) . . ?
C35 N12 Ag3 124.2(11) . . ?
C2 C1 N1 108.9(13) . . ?
C2 C1 H1A 125.5 . . ?
N1 C1 H1A 125.5 . . ?
N2 C2 C1 106.5(15) . . ?
N2 C2 H2A 126.8 . . ?
C1 C2 H2A 126.8 . . ?
N2 C3 N1 109.6(13) . . ?
N2 C3 H3A 125.2 . . ?
N1 C3 H3A 125.2 . . ?
C6 C4 C5 121.9(13) . . ?
C6 C4 N2 120.0(14) . . ?
C5 C4 N2 118.1(13) . . ?
C4 C5 C6 117.5(14) . 2_655 ?
C4 C5 H5A 121.3 . . ?
C6 C5 H5A 121.3 2_655 . ?
C4 C6 C5 120.6(15) . 2_655 ?
C4 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 2_655 . ?
N4 C7 N3 110.7(15) . . ?
N4 C7 H7A 124.6 . . ?
N3 C7 H7A 124.6 . . ?
C9 C8 N4 105.4(14) . . ?
C9 C8 H8B 127.3 . . ?
N4 C8 H8B 127.3 . . ?
C8 C9 N3 110.5(13) . . ?
C8 C9 H9A 124.7 . . ?
N3 C9 H9A 124.7 . . ?
C12 C10 C11 121.3(13) . . ?
C12 C10 N4 119.5(13) . . ?
C11 C10 N4 119.2(14) . . ?
C12 C11 C10 118.6(14) 2_566 . ?
C12 C11 H11A 120.7 2_566 . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C10 120.0(13) 2_566 . ?
C11 C12 H12A 120.0 2_566 . ?
C10 C12 H12A 120.0 . . ?
C14 C13 N5 109.3(16) . . ?
C14 C13 H13A 125.4 . . ?
N5 C13 H13A 125.4 . . ?
C13 C14 N6 106.9(16) . . ?
C13 C14 H14A 126.6 . . ?
N6 C14 H14A 126.6 . . ?
N5 C15 N6 128.8(17) . . ?
N5 C15 H15A 115.6 . . ?
N6 C15 H15A 115.6 . . ?
C17 C16 C21 123.2(14) . . ?
C17 C16 N6 117.9(13) . . ?
C21 C16 N6 119.0(15) . . ?
C16 C17 C18 118.1(16) . . ?
C16 C17 H17A 121.0 . . ?
C18 C17 H17A 121.0 . . ?
C19 C18 C17 120.9(16) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C20 119.3(14) . . ?
C18 C19 N7 120.1(14) . . ?
C20 C19 N7 120.6(13) . . ?
C19 C20 C21 121.1(16) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C16 C21 C20 117.3(17) . . ?
C16 C21 H21A 121.4 . . ?
C20 C21 H21A 121.4 . . ?
N8 C22 N7 108.4(14) . . ?
N8 C22 H22A 125.8 . . ?
N7 C22 H22A 125.8 . . ?
C24 C23 N7 106.0(17) . . ?
C24 C23 H23A 127.0 . . ?
N7 C23 H23A 127.0 . . ?
C23 C24 N8 110.6(15) . . ?
C23 C24 H24A 124.7 . . ?
N8 C24 H24A 124.7 . . ?
N9 C25 N10 112.8(16) . . ?
N9 C25 H25A 123.6 . . ?
N10 C25 H25A 123.6 . . ?
C27 C26 N10 107.0(15) . . ?
C27 C26 H26A 126.5 . . ?
N10 C26 H26A 126.5 . . ?
C26 C27 N9 109.6(14) . . ?
C26 C27 H27A 125.2 . . ?
N9 C27 H27A 125.2 . . ?
C29 C28 C33 122.4(13) . . ?
C29 C28 N10 120.3(14) . . ?
C33 C28 N10 117.3(13) . . ?
C28 C29 C30 119.0(16) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C29 C30 C31 120.8(15) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C30 C31 C32 118.5(13) . . ?
C30 C31 N11 119.5(13) . . ?
C32 C31 N11 121.8(14) . . ?
C33 C32 C31 121.6(16) . . ?
C33 C32 H32A 119.2 . . ?
C31 C32 H32A 119.2 . . ?
C32 C33 C28 117.7(15) . . ?
C32 C33 H33A 121.1 . . ?
C28 C33 H33A 121.1 . . ?
C35 C34 N11 106.3(16) . . ?
C35 C34 H34A 126.8 . . ?
N11 C34 H34A 126.8 . . ?
C34 C35 N12 109.2(16) . . ?
C34 C35 H35A 125.4 . . ?
N12 C35 H35A 125.4 . . ?
N12 C36 N11 108.7(14) . . ?
N12 C36 H36A 125.7 . . ?
N11 C36 H36A 125.7 . . ?
C38 C37 C42 120.0(14) . . ?
C38 C37 C43 119.9(12) . . ?
C42 C37 C43 119.9(13) . . ?
C37 C38 C39 120.1(12) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C40 C39 C38 120.3(13) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 119.3(14) . . ?
C39 C40 H40A 120.4 . . ?
C41 C40 H40A 120.4 . . ?
C42 C41 C40 121.2(12) . . ?
C42 C41 O3 119.0(12) . . ?
C40 C41 O3 119.8(13) . . ?
C41 C42 C37 119.2(12) . . ?
C41 C42 C44 119.9(12) . . ?
C37 C42 C44 120.2(13) . . ?
O6 C43 O7 119.9(15) . . ?
O6 C43 C37 122.0(14) . . ?
O7 C43 C37 118.1(13) . . ?
O4 C44 O5 122.8(15) . . ?
O4 C44 C42 120.6(15) . . ?
O5 C44 C42 116.5(13) . . ?
C46 C45 C50 121.1(15) . . ?
C46 C45 O3 124.6(13) . . ?
C50 C45 O3 114.2(14) . . ?
C47 C46 C45 119.1(15) . . ?
C47 C46 H46A 120.5 . . ?
C45 C46 H46A 120.5 . . ?
C46 C47 C48 119.9(17) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C47 C48 C49 120.8(16) . . ?
C47 C48 H48A 119.6 . . ?
C49 C48 H48A 119.6 . . ?
C50 C49 C48 117.9(14) . . ?
C50 C49 C51 121.5(14) . . ?
C48 C49 C51 120.5(14) . . ?
C49 C50 C45 121.3(15) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
O2 C51 O1 127.4(17) . . ?
O2 C51 C49 117.0(12) . . ?
O1 C51 C49 115.5(15) . . ?
C53 C52 C57 119.6(15) . . ?
C53 C52 C58 122.6(13) . . ?
C57 C52 C58 117.3(13) . . ?
C54 C53 C52 121.0(14) . . ?
C54 C53 H53A 119.5 . . ?
C52 C53 H53A 119.5 . . ?
C55 C54 C53 119.6(15) . . ?
C55 C54 H54A 120.2 . . ?
C53 C54 H54A 120.2 . . ?
C54 C55 C56 119.6(16) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C55 C56 C57 123.6(13) . . ?
C55 C56 O10 117.6(15) . . ?
C57 C56 O10 118.3(14) . . ?
C56 C57 C52 116.4(14) . . ?
C56 C57 C59 121.0(13) . . ?
C52 C57 C59 122.4(14) . . ?
O13 C58 O14 121.3(16) . . ?
O13 C58 C52 121.6(12) . . ?
O14 C58 C52 117.1(14) . . ?
O11 C59 O12 126.6(15) . . ?
O11 C59 C57 119.1(16) . . ?
O12 C59 C57 114.3(14) . . ?
O10 C60 C61 124.4(13) . . ?
O10 C60 C65 115.8(15) . . ?
C61 C60 C65 119.8(15) . . ?
C60 C61 C62 120.3(14) . . ?
C60 C61 H61A 119.9 . . ?
C62 C61 H61A 119.9 . . ?
C63 C62 C61 120.6(16) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C64 C63 C62 119.6(15) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C63 C64 C65 121.7(13) . . ?
C63 C64 C66 125.0(14) . . ?
C65 C64 C66 113.4(13) . . ?
C60 C65 C64 117.9(15) . . ?
C60 C65 H65A 121.0 . . ?
C64 C65 H65A 121.0 . . ?
O9 C66 O8 124.7(15) . . ?
O9 C66 C64 121.9(14) . . ?
O8 C66 C64 113.3(15) . . ?
HW1A OW1 HW1D 109.5 . . ?
HW2C OW2 HW2D 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         1.493
_refine_diff_density_min         -6.377
_refine_diff_density_rms         0.172
