# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Nd
_database_code_depnum_ccdc_archive 'CCDC 1015416'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H32 Ag N2 Nd2 O16, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H36 Ag N3 Nd2 O21'
_chemical_formula_weight         1291.07

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   24.313(12)
_cell_length_b                   8.866(4)
_cell_length_c                   23.638(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.544(6)
_cell_angle_gamma                90.00
_cell_volume                     4954(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4038
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.70

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_T_max  0.7857
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12270
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.20
_reflns_number_total             4466
_reflns_number_gt                3255
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Due to the fact that the nitro group shows typical large thermal displacement, therefore, constrained refinement FLAT, DFIX, ISOR and SIMU were applied for N2,O7,O8,O9 atoms to approximate
to isotropic behavior, which gives 49 restraints. The occupancy of N2, O7, O8 and O9 was assigned as 0.5 because nitro group lies about an inversion centre. O3W and O4W were treated as disordered fractional sites with arbitrary occupancies of 0.5. The largest residual density peak of 3.143 
appears adjacent to lanthanide atom, indicating strong absorption of such
heavy metal atom.

 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)+(0.1969P)²+113.8761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4466
_refine_ls_number_parameters     330
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.2915
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.103
_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
Nd1 Nd 0.22940(3) 0.00114(6) 0.47858(3) 0.0281(3) Uani 1 1 d . . .
Ag1 Ag 0.5000 0.0366(3) 0.2500 0.0741(7) Uani 1 2 d S . .
C1 C 0.3205(6) -0.0092(13) 0.4125(6) 0.033(3) Uani 1 1 d . . .
C2 C 0.3603(6) 0.0039(13) 0.3732(7) 0.034(3) Uani 1 1 d . . .
C3 C 0.3666(6) -0.1105(18) 0.3350(6) 0.045(3) Uani 1 1 d . . .
H3A H 0.3459 -0.1990 0.3341 0.053 Uiso 1 1 calc R . .
C4 C 0.4025(6) -0.0955(17) 0.2991(6) 0.047(4) Uani 1 1 d . . .
H4A H 0.4037 -0.1712 0.2722 0.056 Uiso 1 1 calc R . .
C5 C 0.4310(6) 0.135(2) 0.3365(8) 0.057(4) Uani 1 1 d . . .
H5A H 0.4529 0.2215 0.3372 0.068 Uiso 1 1 calc R . .
C6 C 0.3937(6) 0.1302(17) 0.3734(7) 0.045(3) Uani 1 1 d . . .
H6A H 0.3914 0.2109 0.3978 0.055 Uiso 1 1 calc R . .
C7 C 0.2099(5) 0.2734(14) 0.3926(5) 0.033(3) Uani 1 1 d . . .
C8 C 0.2057(6) 0.3947(14) 0.3502(5) 0.035(3) Uani 1 1 d . . .
C9 C 0.2452(7) 0.4140(17) 0.3164(7) 0.053(4) Uani 1 1 d . . .
H9A H 0.2717 0.3383 0.3167 0.063 Uiso 1 1 calc R . .
C10 C 0.2467(9) 0.540(2) 0.2827(7) 0.063(5) Uani 1 1 d . . .
H10A H 0.2738 0.5485 0.2609 0.076 Uiso 1 1 calc R . .
C11 C 0.2083(8) 0.6522(18) 0.2816(6) 0.061(5) Uani 1 1 d . . .
H11A H 0.2098 0.7384 0.2596 0.074 Uiso 1 1 calc R . .
C12 C 0.1661(7) 0.6389(17) 0.3136(6) 0.048(4) Uani 1 1 d . . .
H12A H 0.1398 0.7160 0.3122 0.058 Uiso 1 1 calc R . .
C13 C 0.1637(7) 0.5106(14) 0.3471(6) 0.037(3) Uani 1 1 d . . .
C14 C 0.1197(6) 0.4913(13) 0.3779(6) 0.034(3) Uani 1 1 d . . .
C15 C 0.0805(7) 0.3675(17) 0.3680(7) 0.052(4) Uani 1 1 d . . .
H15A H 0.0841 0.2938 0.3411 0.063 Uiso 1 1 calc R . .
C16 C 0.0384(6) 0.3539(18) 0.3964(7) 0.050(4) Uani 1 1 d . . .
H16A H 0.0142 0.2714 0.3892 0.060 Uiso 1 1 calc R . .
C17 C 0.0318(7) 0.457(2) 0.4341(8) 0.055(4) Uani 1 1 d . . .
H17A H 0.0029 0.4442 0.4534 0.066 Uiso 1 1 calc R . .
C18 C 0.0654(6) 0.5836(18) 0.4465(6) 0.045(4) Uani 1 1 d . . .
H18A H 0.0581 0.6558 0.4724 0.055 Uiso 1 1 calc R . .
C19 C 0.1111(5) 0.6023(14) 0.4194(6) 0.032(3) Uani 1 1 d . . .
C20 C 0.1522(5) 0.7246(13) 0.4365(5) 0.032(3) Uani 1 1 d . . .
N1 N 0.4370(6) 0.0268(16) 0.3013(6) 0.052(3) Uani 1 1 d . . .
O1 O 0.2846(4) -0.1149(10) 0.4038(4) 0.041(2) Uani 1 1 d . . .
O1W O 0.1903(5) -0.0949(10) 0.5632(4) 0.049(3) Uani 1 1 d . . .
H1WA H 0.1909 -0.1901 0.5674 0.073 Uiso 1 1 d R . .
H1WB H 0.2109 -0.0567 0.5939 0.073 Uiso 1 1 d R . .
O2 O 0.3219(4) 0.0865(10) 0.4506(4) 0.038(2) Uani 1 1 d . . .
O2W O 0.1422(4) 0.1469(10) 0.4898(5) 0.048(2) Uani 1 1 d . . .
H2WA H 0.1070 0.1377 0.4881 0.071 Uiso 1 1 d R . .
H2WB H 0.1512 0.2383 0.4982 0.071 Uiso 1 1 d R . .
O3 O 0.2004(4) 0.1375(10) 0.3760(4) 0.042(2) Uani 1 1 d . . .
O4 O 0.2265(4) 0.3042(9) 0.4461(3) 0.0333(19) Uani 1 1 d . . .
O5 O 0.2025(3) 0.6948(9) 0.4621(4) 0.0321(19) Uani 1 1 d . . .
O6 O 0.1374(4) 0.8614(10) 0.4257(5) 0.046(2) Uani 1 1 d . . .
O3W O 0.3870(16) 0.513(3) 0.3628(17) 0.092(11) Uani 0.50 1 d P . .
H3WA H 0.4130 0.5781 0.3734 0.138 Uiso 0.50 1 d PR . .
H3WB H 0.3648 0.5197 0.3856 0.138 Uiso 0.50 1 d PR . .
O4W O 0.3758(9) 0.547(3) 0.2309(9) 0.052(5) Uani 0.50 1 d P . .
H4WA H 0.3617 0.4832 0.2503 0.063 Uiso 0.50 1 d PR . .
H4WB H 0.3862 0.5074 0.2024 0.063 Uiso 0.50 1 d PR . .
N2 N 0.488(2) 0.549(6) 0.4948(18) 0.113(7) Uani 0.50 1 d PDU . 1
O7 O 0.5027(19) 0.460(5) 0.512(2) 0.104(7) Uani 0.50 1 d PDU . 1
O8 O 0.4441(14) 0.619(4) 0.4610(17) 0.120(8) Uani 0.50 1 d PDU . 1
O9 O 0.5282(15) 0.651(4) 0.5108(17) 0.119(8) Uani 0.50 1 d PDU . 1


_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
Nd1 O4 2.530(8) 7_556 ?
Nd1 O2W 2.550(9) . ?
Nd1 O1W 2.554(9) . ?
Nd1 O5 2.576(8) 7_556 ?
Nd1 O2 2.600(8) . ?
Nd1 O6 2.606(9) 1_545 ?
Nd1 O3 2.652(9) . ?
Nd1 O1 2.665(8) . ?
Nd1 O4 2.791(8) . ?
Nd1 O5 2.800(8) 1_545 ?
Ag1 N1 2.168(13) . ?
Ag1 N1 2.168(13) 2_655 ?
C1 O2 1.233(16) . ?
C1 O1 1.264(15) . ?
C1 C2 1.494(19) . ?
C2 C3 1.390(19) . ?
C2 C6 1.382(18) . ?
C3 C4 1.360(18) . ?
C4 N1 1.36(2) . ?
C5 N1 1.30(2) . ?
C5 C6 1.397(18) . ?
C7 O3 1.271(15) . ?
C7 O4 1.265(15) . ?
C7 C8 1.456(17) . ?
C8 C9 1.396(18) . ?
C8 C13 1.438(19) . ?
C9 C10 1.38(2) . ?
C10 C11 1.36(3) . ?
C11 C12 1.41(2) . ?
C12 C13 1.395(19) . ?
C13 C14 1.44(2) . ?
C14 C15 1.436(19) . ?
C14 C19 1.439(19) . ?
C15 C16 1.35(2) . ?
C16 C17 1.31(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.418(17) . ?
C19 C20 1.465(16) . ?
C20 O5 1.260(15) . ?
C20 O6 1.274(15) . ?
O4 Nd1 2.530(8) 7_556 ?
O5 Nd1 2.576(8) 7_556 ?
O5 Nd1 2.800(8) 1_565 ?
O6 Nd1 2.606(9) 1_565 ?
N2 N2 1.03(10) 5_666 ?
N2 O7 0.30(8) 5_666 ?
N2 O7 0.91(3) . ?
N2 O9 1.32(4) . ?
N2 O8 1.34(4) . ?
N2 O9 1.82(8) 5_666 ?
O7 O9 1.28(7) 5_666 ?
O7 N2 0.30(8) 5_666 ?
O7 O8 1.48(7) 5_666 ?
O7 O7 0.89(9) 5_666 ?
O8 O7 1.48(7) 5_666 ?
O9 O7 1.28(7) 5_666 ?
O9 N2 1.82(8) 5_666 ?

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
O4 Nd1 O2W 78.9(3) 7_556 . ?
O4 Nd1 O1W 81.4(3) 7_556 . ?
O2W Nd1 O1W 67.4(3) . . ?
O4 Nd1 O5 88.0(3) 7_556 7_556 ?
O2W Nd1 O5 136.8(3) . 7_556 ?
O1W Nd1 O5 70.0(3) . 7_556 ?
O4 Nd1 O2 74.4(3) 7_556 . ?
O2W Nd1 O2 132.0(3) . . ?
O1W Nd1 O2 143.0(4) . . ?
O5 Nd1 O2 81.5(3) 7_556 . ?
O4 Nd1 O6 146.8(3) 7_556 1_545 ?
O2W Nd1 O6 69.5(3) . 1_545 ?
O1W Nd1 O6 77.4(3) . 1_545 ?
O5 Nd1 O6 108.1(3) 7_556 1_545 ?
O2 Nd1 O6 135.4(3) . 1_545 ?
O4 Nd1 O3 108.1(3) 7_556 . ?
O2W Nd1 O3 79.3(3) . . ?
O1W Nd1 O3 143.1(3) . . ?
O5 Nd1 O3 143.5(3) 7_556 . ?
O2 Nd1 O3 72.3(3) . . ?
O6 Nd1 O3 76.3(3) 1_545 . ?
O4 Nd1 O1 122.2(3) 7_556 . ?
O2W Nd1 O1 145.6(3) . . ?
O1W Nd1 O1 136.8(3) . . ?
O5 Nd1 O1 75.0(3) 7_556 . ?
O2 Nd1 O1 49.0(3) . . ?
O6 Nd1 O1 90.4(3) 1_545 . ?
O3 Nd1 O1 68.7(3) . . ?
O4 Nd1 O4 61.0(3) 7_556 . ?
O2W Nd1 O4 64.7(3) . . ?
O1W Nd1 O4 123.1(3) . . ?
O5 Nd1 O4 140.4(3) 7_556 . ?
O2 Nd1 O4 67.5(3) . . ?
O6 Nd1 O4 111.2(3) 1_545 . ?
O3 Nd1 O4 47.6(2) . . ?
O1 Nd1 O4 100.0(3) . . ?
O4 Nd1 O5 143.8(3) 7_556 1_545 ?
O2W Nd1 O5 109.5(3) . 1_545 ?
O1W Nd1 O5 70.6(3) . 1_545 ?
O5 Nd1 O5 61.4(3) 7_556 1_545 ?
O2 Nd1 O5 115.7(3) . 1_545 ?
O6 Nd1 O5 47.6(3) 1_545 1_545 ?
O3 Nd1 O5 108.1(3) . 1_545 ?
O1 Nd1 O5 70.7(3) . 1_545 ?
O4 Nd1 O5 154.9(2) . 1_545 ?
N1 Ag1 N1 175.4(8) . 2_655 ?
O2 C1 O1 121.9(12) . . ?
O2 C1 C2 119.4(11) . . ?
O1 C1 C2 118.7(12) . . ?
C3 C2 C6 116.1(13) . . ?
C3 C2 C1 122.1(11) . . ?
C6 C2 C1 121.8(12) . . ?
C4 C3 C2 121.2(14) . . ?
C3 C4 N1 122.2(14) . . ?
N1 C5 C6 124.1(15) . . ?
C2 C6 C5 119.4(14) . . ?
O3 C7 O4 120.3(11) . . ?
O3 C7 C8 120.7(11) . . ?
O4 C7 C8 118.9(11) . . ?
C9 C8 C13 117.3(12) . . ?
C9 C8 C7 122.4(13) . . ?
C13 C8 C7 119.9(11) . . ?
C10 C9 C8 123.0(15) . . ?
C9 C10 C11 119.5(16) . . ?
C12 C11 C10 120.7(14) . . ?
C11 C12 C13 120.2(15) . . ?
C12 C13 C8 119.2(14) . . ?
C12 C13 C14 121.3(13) . . ?
C8 C13 C14 119.5(11) . . ?
C15 C14 C19 115.9(13) . . ?
C15 C14 C13 123.6(13) . . ?
C19 C14 C13 120.4(11) . . ?
C16 C15 C14 122.5(15) . . ?
C17 C16 C15 120.1(14) . . ?
C16 C17 C18 123.5(15) . . ?
C17 C18 C19 119.1(14) . . ?
C18 C19 C14 118.8(12) . . ?
C18 C19 C20 121.2(12) . . ?
C14 C19 C20 119.8(11) . . ?
O5 C20 O6 119.5(10) . . ?
O5 C20 C19 120.0(11) . . ?
O6 C20 C19 120.5(11) . . ?
C5 N1 C4 116.9(12) . . ?
C5 N1 Ag1 121.8(11) . . ?
C4 N1 Ag1 121.2(10) . . ?
C1 O1 Nd1 92.4(7) . . ?
C1 O2 Nd1 96.3(8) . . ?
C7 O3 Nd1 99.3(7) . . ?
C7 O4 Nd1 146.5(8) . 7_556 ?
C7 O4 Nd1 92.8(7) . . ?
Nd1 O4 Nd1 119.0(3) 7_556 . ?
C20 O5 Nd1 146.2(7) . 7_556 ?
C20 O5 Nd1 91.8(6) . 1_565 ?
Nd1 O5 Nd1 118.6(3) 7_556 1_565 ?
C20 O6 Nd1 100.7(7) . 1_565 ?
N2 N2 O7 60(10) 5_666 5_666 ?
N2 N2 O7 17(5) 5_666 . ?
O7 N2 O7 77(10) 5_666 . ?
N2 N2 O9 101(7) 5_666 . ?
O7 N2 O9 75(10) 5_666 . ?
O7 N2 O9 107(4) . . ?
N2 N2 O8 149(7) 5_666 . ?
O7 N2 O8 113(10) 5_666 . ?
O7 N2 O8 147(5) . . ?
O9 N2 O8 106(4) . . ?
N2 N2 O9 46(5) 5_666 5_666 ?
O7 N2 O9 84(10) 5_666 5_666 ?
O7 N2 O9 41(3) . 5_666 ?
O9 N2 O9 146(4) . 5_666 ?
O8 N2 O9 106(4) . 5_666 ?
O9 O7 N2 92(10) 5_666 5_666 ?
O9 O7 N2 111(4) 5_666 . ?
N2 O7 N2 103(10) 5_666 . ?
O9 O7 O8 101(4) 5_666 5_666 ?
N2 O7 O8 57(10) 5_666 5_666 ?
N2 O7 O8 143(4) . 5_666 ?
O9 O7 O7 112(8) 5_666 5_666 ?
N2 O7 O7 84(10) 5_666 5_666 ?
N2 O7 O7 19(5) . 5_666 ?
O8 O7 O7 129(7) 5_666 5_666 ?
N2 O8 O7 11(3) . 5_666 ?
O7 O9 N2 13(4) 5_666 . ?
O7 O9 N2 28.1(19) 5_666 5_666 ?
N2 O9 N2 34(4) . 5_666 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.143
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.370
####################################################################### 
# 
# 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_Eu
_database_code_depnum_ccdc_archive 'CCDC 1015417'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H32 Ag Eu2 N2 O16, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H36 Ag Eu2 N3 O21'
_chemical_formula_weight         1306.51

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   23.964(2)
_cell_length_b                   8.7801(7)
_cell_length_c                   23.820(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0870(10)
_cell_angle_gamma                90.00
_cell_volume                     4881.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4294
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      23.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10288
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         23.34
_reflns_number_total             3539
_reflns_number_gt                2919
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Due to the fact that the nitro group shows typical large thermal displacement, therefore, constrained refinement FLAT, DFIX, ISOR and SIMU were applied for N2,O7,O8,O9 atoms to approximate
to isotropic behavior, which gives 10 restraints. The occupancy of N2, O7, O8 and O9 was assigned as 0.5 because nitro group lies about an inversion centre. O3W and O4W were treated as disordered fractional sites with arbitrary occupancies of 0.5. The largest residual density peak of 2.136
appears adjacent to lanthanide atom, indicating strong absorption of such
heavy metal atom.

 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)+(0.0937P)²+119.0081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3539
_refine_ls_number_parameters     300
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.083
_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
Eu1 Eu 0.22929(2) 0.49895(5) 0.47853(2) 0.0279(2) Uani 1 1 d . . .
Ag1 Ag 0.5000 0.4638(2) 0.2500 0.0742(5) Uani 1 2 d S . .
C1 C 0.3189(4) 0.5105(10) 0.4126(4) 0.026(2) Uani 1 1 d . . .
C2 C 0.3596(4) 0.4960(10) 0.3730(4) 0.031(2) Uani 1 1 d . . .
C3 C 0.3940(4) 0.3700(13) 0.3735(5) 0.044(3) Uani 1 1 d . . .
H3A H 0.3926 0.2904 0.3989 0.052 Uiso 1 1 calc R . .
C4 C 0.4303(5) 0.3622(14) 0.3365(5) 0.051(3) Uani 1 1 d . . .
H4A H 0.4526 0.2751 0.3370 0.061 Uiso 1 1 calc R . .
C5 C 0.4007(5) 0.5950(13) 0.2982(5) 0.046(3) Uani 1 1 d . . .
H5A H 0.4023 0.6715 0.2716 0.055 Uiso 1 1 calc R . .
C6 C 0.3640(4) 0.6108(12) 0.3336(4) 0.037(2) Uani 1 1 d . . .
H6A H 0.3417 0.6981 0.3316 0.044 Uiso 1 1 calc R . .
C7 C 0.2120(4) 0.2268(10) 0.3953(4) 0.026(2) Uani 1 1 d . . .
C8 C 0.2074(4) 0.1032(11) 0.3516(4) 0.030(2) Uani 1 1 d . . .
C9 C 0.2482(5) 0.0893(13) 0.3195(4) 0.046(3) Uani 1 1 d . . .
H9A H 0.2750 0.1664 0.3204 0.056 Uiso 1 1 calc R . .
C10 C 0.2496(6) -0.0382(17) 0.2860(5) 0.062(4) Uani 1 1 d . . .
H10A H 0.2775 -0.0466 0.2647 0.074 Uiso 1 1 calc R . .
C11 C 0.2106(6) -0.1520(14) 0.2838(5) 0.059(4) Uani 1 1 d . . .
H11A H 0.2128 -0.2391 0.2622 0.071 Uiso 1 1 calc R . .
C12 C 0.1675(5) -0.1379(12) 0.3138(4) 0.046(3) Uani 1 1 d . . .
H12A H 0.1399 -0.2137 0.3110 0.055 Uiso 1 1 calc R . .
C13 C 0.1655(4) -0.0100(10) 0.3481(4) 0.031(2) Uani 1 1 d . . .
C14 C 0.1184(4) 0.0079(9) 0.3797(4) 0.027(2) Uani 1 1 d . . .
C15 C 0.0808(5) 0.1299(11) 0.3680(4) 0.039(2) Uani 1 1 d . . .
H15A H 0.0858 0.2020 0.3410 0.047 Uiso 1 1 calc R . .
C16 C 0.0368(5) 0.1474(13) 0.3949(5) 0.047(3) Uani 1 1 d . . .
H16A H 0.0123 0.2306 0.3866 0.056 Uiso 1 1 calc R . .
C17 C 0.0294(5) 0.0405(15) 0.4342(6) 0.051(3) Uani 1 1 d . . .
H17A H -0.0007 0.0517 0.4526 0.061 Uiso 1 1 calc R . .
C18 C 0.0655(4) -0.0844(13) 0.4474(5) 0.042(3) Uani 1 1 d . . .
H18A H 0.0595 -0.1563 0.4741 0.050 Uiso 1 1 calc R . .
C19 C 0.1112(4) -0.1008(11) 0.4198(4) 0.031(2) Uani 1 1 d . . .
C20 C 0.1530(4) -0.2257(10) 0.4374(4) 0.026(2) Uani 1 1 d . . .
N1 N 0.4352(4) 0.4720(12) 0.3003(4) 0.049(3) Uani 1 1 d . . .
O1 O 0.2835(3) 0.6163(7) 0.4056(3) 0.0328(15) Uani 1 1 d . . .
O1W O 0.1901(3) 0.5927(7) 0.5608(3) 0.0375(16) Uani 1 1 d . . .
H1WA H 0.1823 0.6846 0.5508 0.045 Uiso 1 1 d R . .
H1WB H 0.2205 0.5982 0.5873 0.045 Uiso 1 1 d R . .
O2 O 0.3221(3) 0.4134(8) 0.4522(3) 0.0355(16) Uani 1 1 d . . .
O2W O 0.1427(3) 0.3505(7) 0.4890(3) 0.0386(16) Uani 1 1 d . . .
H2WA H 0.1221 0.3297 0.4559 0.046 Uiso 1 1 d R . .
H2WB H 0.1228 0.4030 0.5072 0.046 Uiso 1 1 d R . .
O3 O 0.2018(3) 0.3624(7) 0.3802(3) 0.0368(16) Uani 1 1 d . . .
O4 O 0.2277(3) 0.1920(7) 0.4472(2) 0.0300(15) Uani 1 1 d . . .
O5 O 0.2028(3) -0.1919(7) 0.4634(3) 0.0303(15) Uani 1 1 d . . .
O6 O 0.1389(3) -0.3615(8) 0.4266(3) 0.0407(17) Uani 1 1 d . . .
O3W O 0.5443(10) 0.092(3) 0.3320(10) 0.098(7) Uiso 0.50 1 d P . .
H3WA H 0.5531 0.1857 0.3348 0.118 Uiso 0.50 1 d PR . .
H3WB H 0.5120 0.0859 0.3083 0.118 Uiso 0.50 1 d PR . .
O4W O 0.3744(6) -0.0486(18) 0.2243(6) 0.042(3) Uiso 0.50 1 d P . .
H4WA H 0.3883 -0.1242 0.2451 0.050 Uiso 0.50 1 d PR . .
H4WB H 0.3595 0.0142 0.2437 0.050 Uiso 0.50 1 d PR . .
N2 N -0.0088(8) -0.5273(19) 0.4850(8) 0.042(5) Uiso 0.50 1 d PDU . 1
O7 O 0.0241(11) -0.505(3) 0.4497(12) 0.124(9) Uiso 0.50 1 d PDU . 1
O8 O 0.0156(13) -0.516(4) 0.5312(9) 0.145(12) Uiso 0.50 1 d PDU . 1
O9 O -0.0564(9) -0.556(4) 0.4593(13) 0.153(10) Uiso 0.50 1 d PDU . 1


_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
Eu1 O4 2.486(6) 7_556 ?
Eu1 O1W 2.497(6) . ?
Eu1 O2W 2.511(6) . ?
Eu1 O5 2.533(6) 7_556 ?
Eu1 O6 2.552(7) 1_565 ?
Eu1 O2 2.557(6) . ?
Eu1 O3 2.581(6) . ?
Eu1 O1 2.605(6) . ?
Eu1 O5 2.792(6) 1_565 ?
Eu1 O4 2.794(6) . ?
Eu1 C20 3.056(9) 1_565 ?
Eu1 C7 3.073(9) . ?
Eu1 H1WA 2.7871 . ?
Eu1 H1WB 2.7860 . ?
Ag1 N1 2.167(9) 2_655 ?
Ag1 N1 2.167(9) . ?
C1 O1 1.243(11) . ?
C1 O2 1.261(11) . ?
C1 C2 1.508(14) . ?
C2 C3 1.377(14) . ?
C2 C6 1.396(14) . ?
C3 C4 1.376(15) . ?
C3 H3A 0.9300 . ?
C4 N1 1.315(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.357(14) . ?
C5 N1 1.354(15) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O4 1.246(11) . ?
C7 O3 1.252(11) . ?
C7 C8 1.491(13) . ?
C8 C9 1.376(14) . ?
C8 C13 1.401(14) . ?
C9 C10 1.380(18) . ?
C9 H9A 0.9300 . ?
C10 C11 1.361(19) . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.397(14) . ?
C12 H12A 0.9300 . ?
C13 C14 1.499(14) . ?
C14 C15 1.387(13) . ?
C14 C19 1.388(13) . ?
C15 C16 1.359(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.366(17) . ?
C16 H16A 0.9300 . ?
C17 C18 1.388(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.407(13) . ?
C18 H18A 0.9300 . ?
C19 C20 1.480(13) . ?
C20 O6 1.250(11) . ?
C20 O5 1.249(11) . ?
C20 Eu1 3.056(9) 1_545 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O4 Eu1 2.486(6) 7_556 ?
O5 Eu1 2.533(6) 7_556 ?
O5 Eu1 2.792(6) 1_545 ?
O6 Eu1 2.552(7) 1_545 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8498 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8499 . ?
N2 O8 0.54(4) 5_546 ?
N2 N2 0.88(3) 5_546 ?
N2 O8 1.128(15) . ?
N2 O9 1.194(15) . ?
N2 O7 1.290(16) . ?
N2 O7 1.70(3) 5_546 ?
O7 O8 1.16(4) 5_546 ?
O7 N2 1.70(3) 5_546 ?
O8 N2 0.54(4) 5_546 ?
O8 O9 1.14(4) 5_546 ?
O8 O7 1.16(4) 5_546 ?
O8 O8 1.53(4) 5_546 ?
O9 O8 1.14(4) 5_546 ?

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
O4 Eu1 O1W 80.4(2) 7_556 . ?
O4 Eu1 O2W 78.3(2) 7_556 . ?
O1W Eu1 O2W 68.1(2) . . ?
O4 Eu1 O5 87.2(2) 7_556 7_556 ?
O1W Eu1 O5 70.2(2) . 7_556 ?
O2W Eu1 O5 137.4(2) . 7_556 ?
O4 Eu1 O6 147.0(2) 7_556 1_565 ?
O1W Eu1 O6 78.1(2) . 1_565 ?
O2W Eu1 O6 70.6(2) . 1_565 ?
O5 Eu1 O6 108.3(2) 7_556 1_565 ?
O4 Eu1 O2 74.5(2) 7_556 . ?
O1W Eu1 O2 142.4(2) . . ?
O2W Eu1 O2 131.0(2) . . ?
O5 Eu1 O2 81.0(2) 7_556 . ?
O6 Eu1 O2 135.4(2) 1_565 . ?
O4 Eu1 O3 108.2(2) 7_556 . ?
O1W Eu1 O3 143.3(2) . . ?
O2W Eu1 O3 78.6(2) . . ?
O5 Eu1 O3 143.8(2) 7_556 . ?
O6 Eu1 O3 76.6(2) 1_565 . ?
O2 Eu1 O3 72.4(2) . . ?
O4 Eu1 O1 123.5(2) 7_556 . ?
O1W Eu1 O1 136.5(2) . . ?
O2W Eu1 O1 145.1(2) . . ?
O5 Eu1 O1 75.1(2) 7_556 . ?
O6 Eu1 O1 89.1(2) 1_565 . ?
O2 Eu1 O1 50.2(2) . . ?
O3 Eu1 O1 69.0(2) . . ?
O4 Eu1 O5 142.48(19) 7_556 1_565 ?
O1W Eu1 O5 70.5(2) . 1_565 ?
O2W Eu1 O5 110.4(2) . 1_565 ?
O5 Eu1 O5 61.3(2) 7_556 1_565 ?
O6 Eu1 O5 47.7(2) 1_565 1_565 ?
O2 Eu1 O5 116.04(19) . 1_565 ?
O3 Eu1 O5 109.29(19) . 1_565 ?
O1 Eu1 O5 70.30(18) . 1_565 ?
O4 Eu1 O4 61.2(2) 7_556 . ?
O1W Eu1 O4 122.88(19) . . ?
O2W Eu1 O4 64.2(2) . . ?
O5 Eu1 O4 139.40(19) 7_556 . ?
O6 Eu1 O4 112.0(2) 1_565 . ?
O2 Eu1 O4 67.1(2) . . ?
O3 Eu1 O4 47.49(19) . . ?
O1 Eu1 O4 100.48(18) . . ?
O5 Eu1 O4 156.06(18) 1_565 . ?
O4 Eu1 C20 152.0(2) 7_556 1_565 ?
O1W Eu1 C20 71.7(2) . 1_565 ?
O2W Eu1 C20 89.7(2) . 1_565 ?
O5 Eu1 C20 84.8(2) 7_556 1_565 ?
O6 Eu1 C20 23.6(2) 1_565 1_565 ?
O2 Eu1 C20 130.1(2) . 1_565 ?
O3 Eu1 C20 93.7(2) . 1_565 ?
O1 Eu1 C20 80.0(2) . 1_565 ?
O5 Eu1 C20 24.1(2) 1_565 1_565 ?
O4 Eu1 C20 134.9(2) . 1_565 ?
O4 Eu1 C7 84.8(2) 7_556 . ?
O1W Eu1 C7 138.0(2) . . ?
O2W Eu1 C7 70.5(2) . . ?
O5 Eu1 C7 148.1(2) 7_556 . ?
O6 Eu1 C7 94.8(2) 1_565 . ?
O2 Eu1 C7 67.1(2) . . ?
O3 Eu1 C7 23.6(2) . . ?
O1 Eu1 C7 83.8(2) . . ?
O5 Eu1 C7 132.8(2) 1_565 . ?
O4 Eu1 C7 23.9(2) . . ?
C20 Eu1 C7 115.1(2) 1_565 . ?
O4 Eu1 H1WA 96.6 7_556 . ?
O1W Eu1 H1WA 17.4 . . ?
O2W Eu1 H1WA 77.5 . . ?
O5 Eu1 H1WA 64.6 7_556 . ?
O6 Eu1 H1WA 66.5 1_565 . ?
O2 Eu1 H1WA 145.0 . . ?
O3 Eu1 H1WA 140.9 . . ?
O1 Eu1 H1WA 120.8 . . ?
O5 Eu1 H1WA 53.1 1_565 . ?
O4 Eu1 H1WA 138.3 . . ?
C20 Eu1 H1WA 55.9 1_565 . ?
C7 Eu1 H1WA 147.0 . . ?
O4 Eu1 H1WB 69.9 7_556 . ?
O1W Eu1 H1WB 17.4 . . ?
O2W Eu1 H1WB 80.3 . . ?
O5 Eu1 H1WB 57.2 7_556 . ?
O6 Eu1 H1WB 93.8 1_565 . ?
O2 Eu1 H1WB 125.0 . . ?
O3 Eu1 H1WB 158.7 . . ?
O1 Eu1 H1WB 130.6 . . ?
O5 Eu1 H1WB 75.7 1_565 . ?
O4 Eu1 H1WB 123.4 . . ?
C20 Eu1 H1WB 83.4 1_565 . ?
C7 Eu1 H1WB 144.7 . . ?
H1WA Eu1 H1WB 27.9 . . ?
N1 Ag1 N1 176.2(6) 2_655 . ?
O1 C1 O2 121.9(8) . . ?
O1 C1 C2 119.9(8) . . ?
O2 C1 C2 118.2(8) . . ?
C3 C2 C6 116.8(10) . . ?
C3 C2 C1 122.1(9) . . ?
C6 C2 C1 121.1(9) . . ?
C2 C3 C4 119.9(11) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
N1 C4 C3 123.1(11) . . ?
N1 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
C6 C5 N1 122.3(10) . . ?
C6 C5 H5A 118.8 . . ?
N1 C5 H5A 118.8 . . ?
C5 C6 C2 120.1(10) . . ?
C5 C6 H6A 119.9 . . ?
C2 C6 H6A 119.9 . . ?
O4 C7 O3 120.9(8) . . ?
O4 C7 C8 118.2(8) . . ?
O3 C7 C8 120.9(8) . . ?
O4 C7 Eu1 65.4(5) . . ?
O3 C7 Eu1 55.6(5) . . ?
C8 C7 Eu1 174.1(6) . . ?
C9 C8 C13 119.7(9) . . ?
C9 C8 C7 120.2(9) . . ?
C13 C8 C7 119.7(8) . . ?
C8 C9 C10 120.3(11) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 120.8(11) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.0(10) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.0(11) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C8 119.1(10) . . ?
C12 C13 C14 120.4(9) . . ?
C8 C13 C14 120.5(8) . . ?
C15 C14 C19 119.5(9) . . ?
C15 C14 C13 120.6(9) . . ?
C19 C14 C13 119.9(8) . . ?
C16 C15 C14 122.0(10) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C17 C16 C15 118.7(10) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 121.8(10) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C19 119.1(10) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C14 C19 C18 118.9(9) . . ?
C14 C19 C20 121.6(8) . . ?
C18 C19 C20 119.4(9) . . ?
O6 C20 O5 120.8(8) . . ?
O6 C20 C19 121.0(8) . . ?
O5 C20 C19 118.2(8) . . ?
O6 C20 Eu1 54.9(5) . 1_545 ?
O5 C20 Eu1 66.0(5) . 1_545 ?
C19 C20 Eu1 174.0(6) . 1_545 ?
C4 N1 C5 117.8(9) . . ?
C4 N1 Ag1 121.2(8) . . ?
C5 N1 Ag1 120.9(8) . . ?
C1 O1 Eu1 92.5(5) . . ?
Eu1 O1W H1WA 101.0 . . ?
Eu1 O1W H1WB 100.9 . . ?
H1WA O1W H1WB 104.5 . . ?
C1 O2 Eu1 94.4(5) . . ?
Eu1 O2W H2WA 109.8 . . ?
Eu1 O2W H2WB 109.9 . . ?
H2WA O2W H2WB 108.4 . . ?
C7 O3 Eu1 100.8(5) . . ?
C7 O4 Eu1 148.8(6) . 7_556 ?
C7 O4 Eu1 90.7(5) . . ?
Eu1 O4 Eu1 118.8(2) 7_556 . ?
C20 O5 Eu1 148.6(6) . 7_556 ?
C20 O5 Eu1 89.8(5) . 1_545 ?
Eu1 O5 Eu1 118.7(2) 7_556 1_545 ?
C20 O6 Eu1 101.4(6) . 1_545 ?
H3WA O3W H3WB 106.5 . . ?
H4WA O4W H4WB 110.3 . . ?
O8 N2 N2 102(5) 5_546 5_546 ?
O8 N2 O8 130(4) 5_546 . ?
N2 N2 O8 28(3) 5_546 . ?
O8 N2 O9 71(4) 5_546 . ?
N2 N2 O9 139(3) 5_546 . ?
O8 N2 O9 138.0(19) . . ?
O8 N2 O7 64(4) 5_546 . ?
N2 N2 O7 101(3) 5_546 . ?
O8 N2 O7 111.4(16) . . ?
O9 N2 O7 110.6(16) . . ?
O8 N2 O7 117(5) 5_546 5_546 ?
N2 N2 O7 48(2) 5_546 5_546 ?
O8 N2 O7 42.6(16) . 5_546 ?
O9 N2 O7 97.2(18) . 5_546 ?
O7 N2 O7 149.4(13) . 5_546 ?
O8 O7 N2 25(2) 5_546 . ?
O8 O7 N2 41.3(14) 5_546 5_546 ?
N2 O7 N2 30.6(13) . 5_546 ?
N2 O8 O9 82(4) 5_546 5_546 ?
N2 O8 N2 50(4) 5_546 . ?
O9 O8 N2 118(3) 5_546 . ?
N2 O8 O7 92(5) 5_546 5_546 ?
O9 O8 O7 125(3) 5_546 5_546 ?
N2 O8 O7 96(2) . 5_546 ?
N2 O8 O8 34(3) 5_546 5_546 ?
O9 O8 O8 108(3) 5_546 5_546 ?
N2 O8 O8 15.6(15) . 5_546 ?
O7 O8 O8 95(3) 5_546 5_546 ?
O8 O9 N2 27(2) 5_546 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.220
####################################################################### 
# 
# 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_Dy
_database_code_depnum_ccdc_archive 'CCDC 1015418'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H32 Ag Dy2 N2 O16, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H36 Ag Dy2 N3 O21'
_chemical_formula_weight         1327.59

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'
'-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                   23.4208(18)
_cell_length_b                   8.7474(7)
_cell_length_c                   24.1695(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5250(10)
_cell_angle_gamma                90.00
_cell_volume                     4833.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5588
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.69

_exptl_crystal_description       bolck
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_T_max  0.7185
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12055
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.20
_reflns_number_total             4342
_reflns_number_gt                3320
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Due to the fact that the nitro group shows typical large thermal displacement, therefore, constrained refinement FLAT, DFIX, ISOR and SIMU were applied for N2,O7,O8,O9 atoms to approximate
to isotropic behavior, which gives 49 restraints. The occupancy of N2, O7, O8 and O9 was assigned as 0.5 because nitro group lies about an inversion centre. O3W and O4W were treated as disordered fractional sites with arbitrary occupancies of 0.5. The largest residual density peak of 3.053
appears adjacent to lanthanide atom, indicating strong absorption of such
heavy metal atom.

 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)+(0.0911P)²+48.6639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4342
_refine_ls_number_parameters     288
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1713
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.096
_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
Dy1 Dy 0.270713(15) 0.00034(4) 0.020857(14) 0.02630(18) Uani 1 1 d . . .
Ag3 Ag 0.0000 0.0440(2) 0.2500 0.0782(5) Uani 1 2 d S . .
C1 C 0.1805(3) -0.0104(8) 0.0853(3) 0.0247(17) Uani 1 1 d . . .
C2 C 0.1407(4) 0.0075(9) 0.1259(4) 0.032(2) Uani 1 1 d . . .
C3 C 0.1061(4) 0.1355(11) 0.1256(4) 0.041(2) Uani 1 1 d . . .
H3A H 0.1065 0.2138 0.0996 0.049 Uiso 1 1 calc R . .
C4 C 0.0708(4) 0.1453(13) 0.1645(4) 0.053(3) Uani 1 1 d . . .
H4A H 0.0491 0.2339 0.1652 0.063 Uiso 1 1 calc R . .
C5 C 0.1002(4) -0.0883(12) 0.2015(4) 0.045(2) Uani 1 1 d . . .
H5A H 0.0984 -0.1644 0.2280 0.055 Uiso 1 1 calc R . .
C6 C 0.1368(4) -0.1072(11) 0.1655(3) 0.039(2) Uani 1 1 d . . .
H6A H 0.1591 -0.1957 0.1670 0.047 Uiso 1 1 calc R . .
C7 C 0.2862(3) 0.2763(9) 0.1014(3) 0.0251(16) Uani 1 1 d . . .
C8 C 0.2905(4) 0.3972(9) 0.1456(3) 0.0267(17) Uani 1 1 d . . .
C9 C 0.2481(4) 0.4081(12) 0.1769(3) 0.043(2) Uani 1 1 d . . .
H9A H 0.2204 0.3310 0.1750 0.052 Uiso 1 1 calc R . .
C10 C 0.2468(6) 0.5348(14) 0.2115(4) 0.056(3) Uani 1 1 d . . .
H10A H 0.2181 0.5419 0.2326 0.067 Uiso 1 1 calc R . .
C11 C 0.2860(5) 0.6456(12) 0.2145(4) 0.058(3) Uani 1 1 d . . .
H11A H 0.2835 0.7314 0.2366 0.069 Uiso 1 1 calc R . .
C12 C 0.3310(4) 0.6354(10) 0.1852(3) 0.042(2) Uani 1 1 d . . .
H12A H 0.3589 0.7126 0.1884 0.050 Uiso 1 1 calc R . .
C13 C 0.3338(4) 0.5090(8) 0.1514(3) 0.0290(19) Uani 1 1 d . . .
C14 C 0.3821(4) 0.4939(8) 0.1204(4) 0.0277(18) Uani 1 1 d . . .
C15 C 0.4217(4) 0.3706(11) 0.1321(4) 0.046(2) Uani 1 1 d . . .
H15A H 0.4174 0.2982 0.1591 0.055 Uiso 1 1 calc R . .
C16 C 0.4666(4) 0.3566(11) 0.1040(4) 0.047(2) Uani 1 1 d . . .
H16A H 0.4918 0.2734 0.1111 0.056 Uiso 1 1 calc R . .
C17 C 0.4736(4) 0.4629(14) 0.0666(5) 0.054(3) Uani 1 1 d . . .
H17A H 0.5042 0.4517 0.0480 0.065 Uiso 1 1 calc R . .
C18 C 0.4381(4) 0.5872(12) 0.0544(4) 0.043(2) Uani 1 1 d . . .
H18A H 0.4455 0.6610 0.0291 0.052 Uiso 1 1 calc R . .
C19 C 0.3905(3) 0.6029(9) 0.0802(3) 0.0299(17) Uani 1 1 d . . .
C20 C 0.3464(3) 0.7247(9) 0.0615(3) 0.0247(16) Uani 1 1 d . . .
N1 N 0.0665(4) 0.0368(11) 0.2003(3) 0.046(2) Uani 1 1 d . . .
O1 O 0.1772(2) 0.0850(7) 0.0459(2) 0.0323(13) Uani 1 1 d . . .
O1W O 0.3588(2) 0.1462(7) 0.0140(2) 0.0365(13) Uani 1 1 d . . .
H1WB H 0.3582 0.2231 0.0353 0.044 Uiso 1 1 d R . .
H1WC H 0.3510 0.1810 -0.0197 0.044 Uiso 1 1 d R . .
O2 O 0.2173(2) -0.1163(6) 0.0924(2) 0.031 Uani 1 1 d . . .
O2W O 0.3110(3) -0.0939(6) -0.0576(2) 0.034 Uani 1 1 d . . .
H2WA H 0.3481 -0.0881 -0.0479 0.041 Uiso 1 1 d R . .
H2WB H 0.3001 -0.0343 -0.0857 0.041 Uiso 1 1 d R . .
O3 O 0.2715(2) 0.3163(6) 0.05064(19) 0.031 Uani 1 1 d . . .
O4 O 0.2959(3) 0.1394(6) 0.1148(2) 0.034 Uani 1 1 d . . .
O5 O 0.3594(2) 0.8631(6) 0.0729(2) 0.036 Uani 1 1 d . . .
O6 O 0.2963(2) 0.6879(6) 0.0353(2) 0.029 Uani 1 1 d . . .
O3W O 0.3717(6) 0.0456(17) 0.2155(5) 0.046 Uani 0.50 1 d P . .
H3WA H 0.3614 0.1349 0.2035 0.056 Uiso 0.50 1 d PR . .
H3WB H 0.3420 -0.0112 0.2139 0.056 Uiso 0.50 1 d PR . .
O4W O 0.0574(10) 0.540(2) 0.1851(9) 0.096(7) Uani 0.50 1 d P . .
H4WA H 0.0764 0.5021 0.1622 0.115 Uiso 0.50 1 d PR . .
H4WB H 0.0514 0.6334 0.1757 0.115 Uiso 0.50 1 d PR . .
N2 N 0.0327(7) 0.511(2) 0.0413(8) 0.086(5) Uani 0.50 1 d PDU . 1
O7 O 0.0762(5) 0.538(2) 0.0770(7) 0.073(4) Uani 0.50 1 d PDU A 1
O8 O 0.0351(9) 0.478(2) -0.0063(7) 0.095(6) Uani 0.50 1 d PDU . 1
O9 O -0.0162(7) 0.511(2) 0.0512(10) 0.104(7) Uani 0.50 1 d PDU . 1


_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
Dy1 O3 2.407(5) 7 ?
Dy1 O2W 2.439(5) . ?
Dy1 O1W 2.461(5) . ?
Dy1 O6 2.469(5) 7 ?
Dy1 O5 2.491(6) 1_545 ?
Dy1 O1 2.508(5) . ?
Dy1 O4 2.531(5) . ?
Dy1 O2 2.555(5) . ?
Dy1 O6 2.804(6) 1_545 ?
Dy1 O3 2.855(6) . ?
Dy1 C1 2.886(8) . ?
Ag3 N1 2.163(7) . ?
Ag3 N1 2.163(7) 2 ?
C1 O2 1.252(9) . ?
C1 O1 1.256(9) . ?
C1 C2 1.500(11) . ?
C2 C3 1.381(12) . ?
C2 C6 1.404(12) . ?
C3 C4 1.383(12) . ?
C3 H3A 0.9300 . ?
C4 N1 1.303(13) . ?
C4 H4A 0.9300 . ?
C5 N1 1.346(14) . ?
C5 C6 1.357(12) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O4 1.248(9) . ?
C7 O3 1.250(9) . ?
C7 C8 1.492(10) . ?
C8 C9 1.376(11) . ?
C8 C13 1.394(12) . ?
C9 C10 1.392(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.327(16) . ?
C10 H10A 0.9300 . ?
C11 C12 1.394(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.492(13) . ?
C14 C15 1.410(12) . ?
C14 C19 1.406(11) . ?
C15 C16 1.375(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.333(16) . ?
C16 H16A 0.9300 . ?
C17 C18 1.361(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.398(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.485(10) . ?
C20 O6 1.249(9) . ?
C20 O5 1.263(9) . ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3 Dy1 2.407(5) 7 ?
O5 Dy1 2.491(6) 1_565 ?
O6 Dy1 2.469(5) 7 ?
O6 Dy1 2.804(6) 1_565 ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8499 . ?
O4W H4WA 0.8498 . ?
O4W H4WB 0.8500 . ?
N2 O8 1.197(16) . ?
N2 O7 1.207(15) . ?
N2 O9 1.222(15) . ?
N2 O8 1.63(3) 5_565 ?
O8 O9 1.08(3) 5_565 ?
O8 N2 1.63(3) 5_565 ?
O8 O8 1.77(4) 5_565 ?
O9 O8 1.08(3) 5_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O2W 80.49(18) 7 . ?
O3 Dy1 O1W 79.97(19) 7 . ?
O2W Dy1 O1W 69.58(19) . . ?
O3 Dy1 O6 86.36(18) 7 7 ?
O2W Dy1 O6 69.75(17) . 7 ?
O1W Dy1 O6 138.66(17) . 7 ?
O3 Dy1 O5 148.36(18) 7 1_545 ?
O2W Dy1 O5 78.99(19) . 1_545 ?
O1W Dy1 O5 70.42(19) . 1_545 ?
O6 Dy1 O5 108.51(18) 7 1_545 ?
O3 Dy1 O1 74.49(17) 7 . ?
O2W Dy1 O1 142.53(19) . . ?
O1W Dy1 O1 130.68(19) . . ?
O6 Dy1 O1 81.11(18) 7 . ?
O5 Dy1 O1 134.14(18) 1_545 . ?
O3 Dy1 O4 107.66(18) 7 . ?
O2W Dy1 O4 143.75(19) . . ?
O1W Dy1 O4 77.05(19) . . ?
O6 Dy1 O4 144.18(17) 7 . ?
O5 Dy1 O4 76.81(19) 1_545 . ?
O1 Dy1 O4 71.76(18) . . ?
O3 Dy1 O2 124.52(18) 7 . ?
O2W Dy1 O2 136.05(18) . . ?
O1W Dy1 O2 142.45(19) . . ?
O6 Dy1 O2 76.09(17) 7 . ?
O5 Dy1 O2 86.70(18) 1_545 . ?
O1 Dy1 O2 51.19(17) . . ?
O4 Dy1 O2 68.77(18) . . ?
O3 Dy1 O6 141.50(16) 7 1_545 ?
O2W Dy1 O6 70.07(17) . 1_545 ?
O1W Dy1 O6 110.73(17) . 1_545 ?
O6 Dy1 O6 60.78(18) 7 1_545 ?
O5 Dy1 O6 48.30(17) 1_545 1_545 ?
O1 Dy1 O6 115.60(16) . 1_545 ?
O4 Dy1 O6 110.77(16) . 1_545 ?
O2 Dy1 O6 69.46(16) . 1_545 ?
O3 Dy1 O3 61.00(18) 7 . ?
O2W Dy1 O3 122.75(16) . . ?
O1W Dy1 O3 63.62(17) . . ?
O6 Dy1 O3 138.83(16) 7 . ?
O5 Dy1 O3 112.35(17) 1_545 . ?
O1 Dy1 O3 67.13(17) . . ?
O4 Dy1 O3 47.23(16) . . ?
O2 Dy1 O3 101.15(16) . . ?
O6 Dy1 O3 157.32(15) 1_545 . ?
O3 Dy1 C1 100.0(2) 7 . ?
O2W Dy1 C1 149.5(2) . . ?
O1W Dy1 C1 140.88(19) . . ?
O6 Dy1 C1 79.77(19) 7 . ?
O5 Dy1 C1 109.8(2) 1_545 . ?
O1 Dy1 C1 25.7(2) . . ?
O4 Dy1 C1 65.6(2) . . ?
O2 Dy1 C1 25.70(19) . . ?
O6 Dy1 C1 93.59(18) 1_545 . ?
O3 Dy1 C1 82.00(17) . . ?
N1 Ag3 N1 176.7(5) . 2 ?
O2 C1 O1 121.5(7) . . ?
O2 C1 C2 119.8(7) . . ?
O1 C1 C2 118.8(7) . . ?
O2 C1 Dy1 62.2(4) . . ?
O1 C1 Dy1 60.1(4) . . ?
C2 C1 Dy1 168.7(5) . . ?
C3 C2 C6 117.2(8) . . ?
C3 C2 C1 121.9(8) . . ?
C6 C2 C1 120.8(8) . . ?
C2 C3 C4 118.9(9) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
N1 C4 C3 123.5(9) . . ?
N1 C4 H4A 118.3 . . ?
C3 C4 H4A 118.3 . . ?
N1 C5 C6 122.3(9) . . ?
N1 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C2 119.6(9) . . ?
C5 C6 H6A 120.2 . . ?
C2 C6 H6A 120.2 . . ?
O4 C7 O3 121.3(7) . . ?
O4 C7 C8 120.9(6) . . ?
O3 C7 C8 117.7(7) . . ?
C9 C8 C13 119.5(8) . . ?
C9 C8 C7 119.9(7) . . ?
C13 C8 C7 120.2(7) . . ?
C10 C9 C8 119.9(10) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.6(10) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 121.1(9) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C13 C12 C11 119.2(9) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C8 119.5(8) . . ?
C12 C13 C14 120.3(8) . . ?
C8 C13 C14 120.1(7) . . ?
C15 C14 C19 118.3(8) . . ?
C15 C14 C13 120.2(8) . . ?
C19 C14 C13 121.5(7) . . ?
C16 C15 C14 120.5(9) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 119.6(9) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 123.0(10) . . ?
C16 C17 H17A 118.5 . . ?
C18 C17 H17A 118.5 . . ?
C17 C18 C19 119.3(9) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C14 119.2(8) . . ?
C18 C19 C20 120.3(7) . . ?
C14 C19 C20 120.3(7) . . ?
O6 C20 O5 120.9(7) . . ?
O6 C20 C19 118.9(7) . . ?
O5 C20 C19 120.2(7) . . ?
C4 N1 C5 118.4(8) . . ?
C4 N1 Ag3 121.1(7) . . ?
C5 N1 Ag3 120.1(7) . . ?
C1 O1 Dy1 94.2(5) . . ?
Dy1 O1W H1WB 104.1 . . ?
Dy1 O1W H1WC 104.0 . . ?
H1WB O1W H1WC 105.6 . . ?
C1 O2 Dy1 92.1(4) . . ?
Dy1 O2W H2WA 107.9 . . ?
Dy1 O2W H2WB 108.2 . . ?
H2WA O2W H2WB 107.4 . . ?
C7 O3 Dy1 150.9(5) . 7 ?
C7 O3 Dy1 87.8(4) . . ?
Dy1 O3 Dy1 119.00(18) 7 . ?
C7 O4 Dy1 103.5(4) . . ?
C20 O5 Dy1 102.5(5) . 1_565 ?
C20 O6 Dy1 150.0(5) . 7 ?
C20 O6 Dy1 87.9(4) . 1_565 ?
Dy1 O6 Dy1 119.22(18) 7 1_565 ?
H3WA O3W H3WB 110.6 . . ?
H4WA O4W H4WB 106.4 . . ?
O8 N2 O7 121.8(16) . . ?
O8 N2 O9 115.4(17) . . ?
O7 N2 O9 122.8(17) . . ?
O8 N2 O8 76.0(16) . 5_565 ?
O7 N2 O8 159.0(18) . 5_565 ?
O9 N2 O8 41.6(14) . 5_565 ?
O9 O8 N2 148(2) 5_565 . ?
O9 O8 N2 48.5(13) 5_565 5_565 ?
N2 O8 N2 104.0(16) . 5_565 ?
O9 O8 O8 87.8(19) 5_565 5_565 ?
N2 O8 O8 63.2(12) . 5_565 ?
N2 O8 O8 40.9(9) 5_565 5_565 ?
O8 O9 N2 90(2) 5_565 . ?

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
O3 Dy1 C1 O2 163.6(4) 7 . . . ?
O2W Dy1 C1 O2 75.3(6) . . . . ?
O1W Dy1 C1 O2 -110.0(5) . . . . ?
O6 Dy1 C1 O2 79.2(4) 7 . . . ?
O5 Dy1 C1 O2 -27.0(5) 1_545 . . . ?
O1 Dy1 C1 O2 169.9(8) . . . . ?
O4 Dy1 C1 O2 -91.5(5) . . . . ?
O6 Dy1 C1 O2 19.7(4) 1_545 . . . ?
O3 Dy1 C1 O2 -137.9(5) . . . . ?
O3 Dy1 C1 O1 -6.3(5) 7 . . . ?
O2W Dy1 C1 O1 -94.6(6) . . . . ?
O1W Dy1 C1 O1 80.1(6) . . . . ?
O6 Dy1 C1 O1 -90.7(5) 7 . . . ?
O5 Dy1 C1 O1 163.1(4) 1_545 . . . ?
O4 Dy1 C1 O1 98.6(5) . . . . ?
O2 Dy1 C1 O1 -169.9(8) . . . . ?
O6 Dy1 C1 O1 -150.2(4) 1_545 . . . ?
O3 Dy1 C1 O1 52.2(4) . . . . ?
O3 Dy1 C1 C2 -93(3) 7 . . . ?
O2W Dy1 C1 C2 178(3) . . . . ?
O1W Dy1 C1 C2 -7(3) . . . . ?
O6 Dy1 C1 C2 -178(3) 7 . . . ?
O5 Dy1 C1 C2 76(3) 1_545 . . . ?
O1 Dy1 C1 C2 -87(3) . . . . ?
O4 Dy1 C1 C2 11(3) . . . . ?
O2 Dy1 C1 C2 103(3) . . . . ?
O6 Dy1 C1 C2 123(3) 1_545 . . . ?
O3 Dy1 C1 C2 -35(3) . . . . ?
O2 C1 C2 C3 169.3(8) . . . . ?
O1 C1 C2 C3 -8.4(12) . . . . ?
Dy1 C1 C2 C3 72(3) . . . . ?
O2 C1 C2 C6 -11.4(12) . . . . ?
O1 C1 C2 C6 170.9(8) . . . . ?
Dy1 C1 C2 C6 -108(3) . . . . ?
C6 C2 C3 C4 1.3(13) . . . . ?
C1 C2 C3 C4 -179.4(9) . . . . ?
C2 C3 C4 N1 -3.0(16) . . . . ?
N1 C5 C6 C2 0.9(15) . . . . ?
C3 C2 C6 C5 -0.4(13) . . . . ?
C1 C2 C6 C5 -179.7(8) . . . . ?
O4 C7 C8 C9 -72.6(10) . . . . ?
O3 C7 C8 C9 105.9(9) . . . . ?
O4 C7 C8 C13 114.0(8) . . . . ?
O3 C7 C8 C13 -67.6(10) . . . . ?
C13 C8 C9 C10 3.8(13) . . . . ?
C7 C8 C9 C10 -169.6(8) . . . . ?
C8 C9 C10 C11 0.0(16) . . . . ?
C9 C10 C11 C12 -2.7(16) . . . . ?
C10 C11 C12 C13 1.5(15) . . . . ?
C11 C12 C13 C8 2.3(12) . . . . ?
C11 C12 C13 C14 -178.9(8) . . . . ?
C9 C8 C13 C12 -4.9(12) . . . . ?
C7 C8 C13 C12 168.5(8) . . . . ?
C9 C8 C13 C14 176.2(7) . . . . ?
C7 C8 C13 C14 -10.3(11) . . . . ?
C12 C13 C14 C15 118.0(9) . . . . ?
C8 C13 C14 C15 -63.2(11) . . . . ?
C12 C13 C14 C19 -60.3(11) . . . . ?
C8 C13 C14 C19 118.5(8) . . . . ?
C19 C14 C15 C16 -1.2(13) . . . . ?
C13 C14 C15 C16 -179.5(8) . . . . ?
C14 C15 C16 C17 1.9(15) . . . . ?
C15 C16 C17 C18 0.0(17) . . . . ?
C16 C17 C18 C19 -2.6(17) . . . . ?
C17 C18 C19 C14 3.2(14) . . . . ?
C17 C18 C19 C20 -171.2(9) . . . . ?
C15 C14 C19 C18 -1.4(12) . . . . ?
C13 C14 C19 C18 176.9(8) . . . . ?
C15 C14 C19 C20 173.0(8) . . . . ?
C13 C14 C19 C20 -8.6(12) . . . . ?
C18 C19 C20 O6 109.9(9) . . . . ?
C14 C19 C20 O6 -64.5(10) . . . . ?
C18 C19 C20 O5 -71.2(10) . . . . ?
C14 C19 C20 O5 114.4(9) . . . . ?
C3 C4 N1 C5 3.4(16) . . . . ?
C3 C4 N1 Ag3 -169.6(8) . . . . ?
C6 C5 N1 C4 -2.4(15) . . . . ?
C6 C5 N1 Ag3 170.7(7) . . . . ?
N1 Ag3 N1 C4 150.3(8) 2 . . . ?
N1 Ag3 N1 C5 -22.6(7) 2 . . . ?
O2 C1 O1 Dy1 -10.5(8) . . . . ?
C2 C1 O1 Dy1 167.1(6) . . . . ?
O3 Dy1 O1 C1 173.5(5) 7 . . . ?
O2W Dy1 O1 C1 123.6(5) . . . . ?
O1W Dy1 O1 C1 -124.9(5) . . . . ?
O6 Dy1 O1 C1 84.9(5) 7 . . . ?
O5 Dy1 O1 C1 -22.3(6) 1_545 . . . ?
O4 Dy1 O1 C1 -71.4(5) . . . . ?
O2 Dy1 O1 C1 5.6(4) . . . . ?
O6 Dy1 O1 C1 33.4(5) 1_545 . . . ?
O3 Dy1 O1 C1 -121.9(5) . . . . ?
O1 C1 O2 Dy1 10.3(8) . . . . ?
C2 C1 O2 Dy1 -167.3(6) . . . . ?
O3 Dy1 O2 C1 -19.8(5) 7 . . . ?
O2W Dy1 O2 C1 -134.9(4) . . . . ?
O1W Dy1 O2 C1 103.4(5) . . . . ?
O6 Dy1 O2 C1 -95.3(5) 7 . . . ?
O5 Dy1 O2 C1 154.7(5) 1_545 . . . ?
O1 Dy1 O2 C1 -5.6(4) . . . . ?
O4 Dy1 O2 C1 77.6(5) . . . . ?
O6 Dy1 O2 C1 -158.9(5) 1_545 . . . ?
O3 Dy1 O2 C1 42.6(5) . . . . ?
O4 C7 O3 Dy1 161.9(7) . . . 7 ?
C8 C7 O3 Dy1 -16.5(14) . . . 7 ?
O4 C7 O3 Dy1 3.5(7) . . . . ?
C8 C7 O3 Dy1 -174.9(6) . . . . ?
O3 Dy1 O3 C7 168.2(6) 7 . . . ?
O2W Dy1 O3 C7 -137.3(4) . . . . ?
O1W Dy1 O3 C7 -98.8(4) . . . . ?
O6 Dy1 O3 C7 126.3(4) 7 . . . ?
O5 Dy1 O3 C7 -46.3(5) 1_545 . . . ?
O1 Dy1 O3 C7 83.8(4) . . . . ?
O4 Dy1 O3 C7 -2.0(4) . . . . ?
O2 Dy1 O3 C7 44.7(4) . . . . ?
O6 Dy1 O3 C7 -18.1(6) 1_545 . . . ?
C1 Dy1 O3 C7 62.0(4) . . . . ?
O3 Dy1 O3 Dy1 0.0 7 . . 7 ?
O2W Dy1 O3 Dy1 54.5(3) . . . 7 ?
O1W Dy1 O3 Dy1 93.0(3) . . . 7 ?
O6 Dy1 O3 Dy1 -41.9(4) 7 . . 7 ?
O5 Dy1 O3 Dy1 145.5(2) 1_545 . . 7 ?
O1 Dy1 O3 Dy1 -84.4(2) . . . 7 ?
O4 Dy1 O3 Dy1 -170.2(4) . . . 7 ?
O2 Dy1 O3 Dy1 -123.5(2) . . . 7 ?
O6 Dy1 O3 Dy1 173.7(3) 1_545 . . 7 ?
C1 Dy1 O3 Dy1 -106.2(3) . . . 7 ?
O3 C7 O4 Dy1 -4.1(8) . . . . ?
C8 C7 O4 Dy1 174.3(6) . . . . ?
O3 Dy1 O4 C7 -6.9(5) 7 . . . ?
O2W Dy1 O4 C7 91.2(5) . . . . ?
O1W Dy1 O4 C7 68.0(5) . . . . ?
O6 Dy1 O4 C7 -116.0(5) 7 . . . ?
O5 Dy1 O4 C7 140.6(5) 1_545 . . . ?
O1 Dy1 O4 C7 -73.3(5) . . . . ?
O2 Dy1 O4 C7 -127.8(5) . . . . ?
O6 Dy1 O4 C7 175.5(4) 1_545 . . . ?
O3 Dy1 O4 C7 2.1(4) . . . . ?
C1 Dy1 O4 C7 -100.1(5) . . . . ?
O6 C20 O5 Dy1 -7.1(8) . . . 1_565 ?
C19 C20 O5 Dy1 174.1(5) . . . 1_565 ?
O5 C20 O6 Dy1 162.4(6) . . . 7 ?
C19 C20 O6 Dy1 -18.7(13) . . . 7 ?
O5 C20 O6 Dy1 6.1(7) . . . 1_565 ?
C19 C20 O6 Dy1 -175.0(6) . . . 1_565 ?
O7 N2 O8 O9 -141(4) . . . 5_565 ?
O9 N2 O8 O9 40(6) . . . 5_565 ?
O8 N2 O8 O9 27(4) 5_565 . . 5_565 ?
O7 N2 O8 N2 -168(2) . . . 5_565 ?
O9 N2 O8 N2 14(2) . . . 5_565 ?
O8 N2 O8 N2 -0.001(1) 5_565 . . 5_565 ?
O7 N2 O8 O8 -168(2) . . . 5_565 ?
O9 N2 O8 O8 14(2) . . . 5_565 ?
O8 N2 O9 O8 -20(3) . . . 5_565 ?
O7 N2 O9 O8 161(2) . . . 5_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.053
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.224
####################################################################### 
# 
# 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_Tb
_database_code_depnum_ccdc_archive 'CCDC 1015419'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H32 Ag N2 O16 Tb2, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H36 Ag N3 O21 Tb2'
_chemical_formula_weight         1320.43

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'
Tb Tb -0.1723 4.1537 '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   C2/c

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'
'-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                   23.738(5)
_cell_length_b                   8.740(2)
_cell_length_c                   23.966(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.618(3)
_cell_angle_gamma                90.00
_cell_volume                     4852.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3286
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11240
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.20
_reflns_number_total             4344
_reflns_number_gt                3144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Due to the fact that the nitro group shows typical large thermal displacement, therefore, constrained refinement FLAT, DFIX, ISOR and SIMU were applied for N2,O7,O8,O9 atoms to approximate
to isotropic behavior, which gives 10 restraints. The occupancy of N2, O7, O8 and O9 was assigned as 0.5 because nitro group lies about an inversion centre. O3W and O4W were treated as disordered fractional sites with arbitrary occupancies of 0.5. The largest residual density peak of 2.526
appears adjacent to lanthanide atom, indicating strong absorption of such
heavy metal atom.

 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)+(0.1068P)²+56.2785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4344
_refine_ls_number_parameters     290
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1782
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.011
_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
Tb1 Tb 0.271133(16) 0.50131(4) 0.021021(16) 0.0276(2) Uani 1 1 d . . .
Ag1 Ag 0.0000 0.53225(19) 0.2500 0.0712(4) Uani 1 2 d S . .
C1 C 0.1811(4) 0.4878(8) 0.0866(4) 0.0267(18) Uani 1 1 d . . .
C2 C 0.1413(4) 0.5034(8) 0.1275(4) 0.0301(19) Uani 1 1 d . . .
C3 C 0.1061(4) 0.6295(11) 0.1269(4) 0.044(2) Uani 1 1 d . . .
H3A H 0.1068 0.7088 0.1012 0.052 Uiso 1 1 calc R . .
C4 C 0.0702(4) 0.6371(12) 0.1646(4) 0.049(2) Uani 1 1 d . . .
H4A H 0.0478 0.7243 0.1648 0.059 Uiso 1 1 calc R . .
C5 C 0.1003(4) 0.4020(12) 0.2019(4) 0.044(2) Uani 1 1 d . . .
H5A H 0.0984 0.3240 0.2278 0.053 Uiso 1 1 calc R . .
C6 C 0.1376(4) 0.3871(11) 0.1663(4) 0.038(2) Uani 1 1 d . . .
H6A H 0.1604 0.3000 0.1679 0.046 Uiso 1 1 calc R . .
C7 C 0.2882(3) 0.7732(9) 0.1038(3) 0.0272(17) Uani 1 1 d . . .
C8 C 0.2928(4) 0.8956(9) 0.1470(3) 0.0288(18) Uani 1 1 d . . .
C9 C 0.2502(4) 0.9087(11) 0.1794(4) 0.045(2) Uani 1 1 d . . .
H9A H 0.2227 0.8323 0.1782 0.054 Uiso 1 1 calc R . .
C10 C 0.2499(6) 1.0386(15) 0.2133(4) 0.061(3) Uani 1 1 d . . .
H10A H 0.2219 1.0474 0.2348 0.073 Uiso 1 1 calc R . .
C11 C 0.2887(5) 1.1505(12) 0.2157(4) 0.059(3) Uani 1 1 d . . .
H11A H 0.2862 1.2376 0.2373 0.070 Uiso 1 1 calc R . .
C12 C 0.3329(5) 1.1376(10) 0.1859(4) 0.046(2) Uani 1 1 d . . .
H12A H 0.3610 1.2133 0.1893 0.056 Uiso 1 1 calc R . .
C13 C 0.3350(4) 1.0107(8) 0.1509(3) 0.0289(19) Uani 1 1 d . . .
C14 C 0.3823(4) 0.9925(8) 0.1196(4) 0.0285(18) Uani 1 1 d . . .
C15 C 0.4203(4) 0.8690(10) 0.1321(4) 0.041(2) Uani 1 1 d . . .
H15A H 0.4153 0.7975 0.1594 0.049 Uiso 1 1 calc R . .
C16 C 0.4651(4) 0.8519(11) 0.1047(4) 0.047(2) Uani 1 1 d . . .
H16A H 0.4904 0.7696 0.1131 0.056 Uiso 1 1 calc R . .
C17 C 0.4717(4) 0.9591(14) 0.0645(5) 0.056(3) Uani 1 1 d . . .
H17A H 0.5014 0.9464 0.0452 0.067 Uiso 1 1 calc R . .
C18 C 0.4360(4) 1.0849(12) 0.0518(4) 0.044(2) Uani 1 1 d . . .
H18A H 0.4425 1.1576 0.0256 0.053 Uiso 1 1 calc R . .
C19 C 0.3898(3) 1.1010(10) 0.0793(3) 0.0312(18) Uani 1 1 d . . .
C20 C 0.3470(3) 1.2246(9) 0.0614(3) 0.0265(17) Uani 1 1 d . . .
N1 N 0.0662(3) 0.5246(10) 0.2010(4) 0.046(2) Uani 1 1 d . . .
O1 O 0.1778(2) 0.5861(7) 0.0477(2) 0.0337(13) Uani 1 1 d . . .
O2 O 0.2177(2) 0.3833(6) 0.0939(2) 0.0330(13) Uani 1 1 d . . .
O3 O 0.2718(2) 0.8093(6) 0.0521(2) 0.0285(12) Uani 1 1 d . . .
O4 O 0.2980(3) 0.6364(7) 0.1177(2) 0.0366(13) Uani 1 1 d . . .
O5 O 0.3612(2) 1.3616(7) 0.0720(3) 0.0405(14) Uani 1 1 d . . .
O6 O 0.2970(2) 1.1892(6) 0.0357(2) 0.0281(12) Uani 1 1 d . . .
O1W O 0.3096(2) 0.4085(7) -0.0608(2) 0.0357(13) Uiso 1 1 d . . .
H1WA H 0.2992 0.3199 -0.0683 0.053 Uiso 1 1 d R . .
H1WB H 0.3463 0.4129 -0.0524 0.043 Uiso 1 1 d R . .
O2W O 0.3593(2) 0.6501(7) 0.0119(2) 0.0391(14) Uiso 1 1 d . . .
H2WA H 0.3496 0.7297 -0.0056 0.059 Uiso 1 1 d R . .
H2WB H 0.3797 0.5965 -0.0058 0.047 Uiso 1 1 d R . .
N2 N 0.5266(12) 0.508(3) 0.0395(12) 0.165(12) Uiso 0.50 1 d PDU . 1
O7 O 0.5708(11) 0.560(4) 0.0664(11) 0.151(9) Uiso 0.50 1 d PDU A 1
O8 O 0.4854(14) 0.490(4) 0.0635(15) 0.198(15) Uiso 0.50 1 d PDU . 1
O9 O 0.5212(14) 0.464(4) -0.0072(11) 0.192(14) Uiso 0.50 1 d PDU . 1
O3W O 0.1275(6) 1.0540(18) 0.2771(6) 0.054(3) Uiso 0.50 1 d P . .
H3WA H 0.1429 0.9917 0.2577 0.065 Uiso 0.50 1 d PR . .
H3WB H 0.0971 1.0137 0.2841 0.065 Uiso 0.50 1 d PR . .
O4W O -0.0438(11) 0.913(3) 0.1673(10) 0.134(9) Uiso 0.50 1 d P . .
H4WA H -0.0179 0.9733 0.1606 0.161 Uiso 0.50 1 d PR . .
H4WB H -0.0293 0.8313 0.1834 0.161 Uiso 0.50 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
Tb1 O3 2.464(5) 7_565 ?
Tb1 O1W 2.475(5) . ?
Tb1 O6 2.505(5) 7_565 ?
Tb1 O2W 2.515(6) . ?
Tb1 O5 2.532(6) 1_545 ?
Tb1 O1 2.546(5) . ?
Tb1 O4 2.554(6) . ?
Tb1 O2 2.587(5) . ?
Tb1 O3 2.793(5) . ?
Tb1 O6 2.801(5) 1_545 ?
Tb1 C1 2.918(8) . ?
Ag1 N1 2.159(8) . ?
Ag1 N1 2.159(7) 2 ?
C1 O2 1.245(9) . ?
C1 O1 1.258(10) . ?
C1 C2 1.508(11) . ?
C2 C3 1.382(12) . ?
C2 C6 1.393(11) . ?
C3 C4 1.373(12) . ?
C3 H3A 0.9300 . ?
C4 N1 1.331(13) . ?
C4 H4A 0.9300 . ?
C5 N1 1.340(13) . ?
C5 C6 1.363(11) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O4 1.248(9) . ?
C7 O3 1.255(9) . ?
C7 C8 1.476(11) . ?
C8 C9 1.406(11) . ?
C8 C13 1.409(12) . ?
C9 C10 1.396(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.335(16) . ?
C10 H10A 0.9300 . ?
C11 C12 1.398(14) . ?
C11 H11A 0.9300 . ?
C12 C13 1.397(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.488(12) . ?
C14 C19 1.394(12) . ?
C14 C15 1.397(11) . ?
C15 C16 1.375(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(15) . ?
C16 H16A 0.9300 . ?
C17 C18 1.380(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.404(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.481(11) . ?
C20 O6 1.251(9) . ?
C20 O5 1.254(9) . ?
O3 Tb1 2.464(5) 7_565 ?
O5 Tb1 2.532(6) 1_565 ?
O6 Tb1 2.505(5) 7_565 ?
O6 Tb1 2.801(5) 1_565 ?
O1W H1WA 0.8201 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8199 . ?
O2W H2WB 0.8497 . ?
N2 O9 1.165(17) . ?
N2 O7 1.196(17) . ?
N2 O9 1.25(4) 5_665 ?
N2 O8 1.247(17) . ?
O8 O9 1.38(5) 5_665 ?
O9 N2 1.25(4) 5_665 ?
O9 O9 1.30(6) 5_665 ?
O9 O8 1.38(5) 5_665 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8502 . ?
O4W H4WA 0.8498 . ?
O4W H4WB 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
O3 Tb1 O1W 79.82(17) 7_565 . ?
O3 Tb1 O6 86.69(18) 7_565 7_565 ?
O1W Tb1 O6 70.00(18) . 7_565 ?
O3 Tb1 O2W 79.27(18) 7_565 . ?
O1W Tb1 O2W 69.01(19) . . ?
O6 Tb1 O2W 138.35(17) 7_565 . ?
O3 Tb1 O5 147.32(18) 7_565 1_545 ?
O1W Tb1 O5 78.76(19) . 1_545 ?
O6 Tb1 O5 108.53(18) 7_565 1_545 ?
O2W Tb1 O5 70.13(19) . 1_545 ?
O3 Tb1 O1 74.66(17) 7_565 . ?
O1W Tb1 O1 141.86(19) . . ?
O6 Tb1 O1 80.57(18) 7_565 . ?
O2W Tb1 O1 131.15(19) . . ?
O5 Tb1 O1 135.11(19) 1_545 . ?
O3 Tb1 O4 108.50(17) 7_565 . ?
O1W Tb1 O4 143.94(19) . . ?
O6 Tb1 O4 143.46(17) 7_565 . ?
O2W Tb1 O4 78.02(19) . . ?
O5 Tb1 O4 76.62(19) 1_545 . ?
O1 Tb1 O4 72.31(19) . . ?
O3 Tb1 O2 124.07(17) 7_565 . ?
O1W Tb1 O2 136.46(19) . . ?
O6 Tb1 O2 75.40(17) 7_565 . ?
O2W Tb1 O2 143.67(19) . . ?
O5 Tb1 O2 88.23(19) 1_545 . ?
O1 Tb1 O2 50.56(17) . . ?
O4 Tb1 O2 68.53(18) . . ?
O3 Tb1 O3 61.31(18) 7_565 . ?
O1W Tb1 O3 123.09(17) . . ?
O6 Tb1 O3 138.70(16) 7_565 . ?
O2W Tb1 O3 64.43(17) . . ?
O5 Tb1 O3 112.41(17) 1_545 . ?
O1 Tb1 O3 66.86(17) . . ?
O4 Tb1 O3 47.65(16) . . ?
O2 Tb1 O3 100.33(16) . . ?
O3 Tb1 O6 142.07(16) 7_565 1_545 ?
O1W Tb1 O6 70.86(17) . 1_545 ?
O6 Tb1 O6 61.22(19) 7_565 1_545 ?
O2W Tb1 O6 110.55(17) . 1_545 ?
O5 Tb1 O6 48.02(17) 1_545 1_545 ?
O1 Tb1 O6 115.49(16) . 1_545 ?
O4 Tb1 O6 109.37(17) . 1_545 ?
O2 Tb1 O6 69.69(16) . 1_545 ?
O3 Tb1 O6 156.46(15) . 1_545 ?
O3 Tb1 C1 99.9(2) 7_565 . ?
O1W Tb1 C1 148.7(2) . . ?
O6 Tb1 C1 78.71(19) 7_565 . ?
O2W Tb1 C1 142.1(2) . . ?
O5 Tb1 C1 111.2(2) 1_545 . ?
O1 Tb1 C1 25.5(2) . . ?
O4 Tb1 C1 66.2(2) . . ?
O2 Tb1 C1 25.24(19) . . ?
O3 Tb1 C1 81.81(18) . . ?
O6 Tb1 C1 93.36(18) 1_545 . ?
N1 Ag1 N1 176.5(5) . 2 ?
O2 C1 O1 122.2(7) . . ?
O2 C1 C2 119.4(7) . . ?
O1 C1 C2 118.3(7) . . ?
O2 C1 Tb1 62.3(4) . . ?
O1 C1 Tb1 60.5(4) . . ?
C2 C1 Tb1 169.2(5) . . ?
C3 C2 C6 117.5(8) . . ?
C3 C2 C1 121.9(7) . . ?
C6 C2 C1 120.5(7) . . ?
C4 C3 C2 119.5(9) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
N1 C4 C3 122.6(9) . . ?
N1 C4 H4A 118.7 . . ?
C3 C4 H4A 118.7 . . ?
N1 C5 C6 122.6(9) . . ?
N1 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C2 119.5(9) . . ?
C5 C6 H6A 120.2 . . ?
C2 C6 H6A 120.2 . . ?
O4 C7 O3 120.2(7) . . ?
O4 C7 C8 121.8(7) . . ?
O3 C7 C8 118.0(7) . . ?
C9 C8 C13 119.4(8) . . ?
C9 C8 C7 119.7(8) . . ?
C13 C8 C7 120.4(7) . . ?
C10 C9 C8 118.8(10) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C11 C10 C9 122.0(10) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 120.4(9) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 119.9(10) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 119.3(8) . . ?
C12 C13 C14 121.1(8) . . ?
C8 C13 C14 119.6(7) . . ?
C19 C14 C15 120.0(8) . . ?
C19 C14 C13 120.1(7) . . ?
C15 C14 C13 119.9(8) . . ?
C16 C15 C14 120.8(9) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 118.6(8) . . ?
C15 C16 H16A 120.7 . . ?
C17 C16 H16A 120.7 . . ?
C16 C17 C18 122.5(9) . . ?
C16 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C17 C18 C19 118.8(9) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
C14 C19 C18 119.2(8) . . ?
C14 C19 C20 120.9(7) . . ?
C18 C19 C20 119.7(8) . . ?
O6 C20 O5 121.3(7) . . ?
O6 C20 C19 118.6(7) . . ?
O5 C20 C19 120.1(7) . . ?
C4 N1 C5 118.1(8) . . ?
C4 N1 Ag1 119.9(7) . . ?
C5 N1 Ag1 121.7(6) . . ?
C1 O1 Tb1 94.1(5) . . ?
C1 O2 Tb1 92.4(5) . . ?
C7 O3 Tb1 149.6(5) . 7_565 ?
C7 O3 Tb1 90.2(4) . . ?
Tb1 O3 Tb1 118.69(18) 7_565 . ?
C7 O4 Tb1 101.9(5) . . ?
C20 O5 Tb1 101.6(5) . 1_565 ?
C20 O6 Tb1 149.6(5) . 7_565 ?
C20 O6 Tb1 88.8(4) . 1_565 ?
Tb1 O6 Tb1 118.78(19) 7_565 1_565 ?
Tb1 O1W H1WA 109.7 . . ?
Tb1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 109.8 . . ?
Tb1 O2W H2WA 109.7 . . ?
Tb1 O2W H2WB 109.5 . . ?
H2WA O2W H2WB 109.8 . . ?
O9 N2 O7 123(2) . . ?
O9 N2 O9 65(3) . 5_665 ?
O7 N2 O9 146(4) . 5_665 ?
O9 N2 O8 118(2) . . ?
O7 N2 O8 119(2) . . ?
O9 N2 O8 67(3) 5_665 . ?
N2 O8 O9 56(2) . 5_665 ?
N2 O9 N2 115(3) . 5_665 ?
N2 O9 O9 61(2) . 5_665 ?
N2 O9 O9 54(2) 5_665 5_665 ?
N2 O9 O8 144(3) . 5_665 ?
N2 O9 O8 56(2) 5_665 5_665 ?
O9 O9 O8 101(3) 5_665 5_665 ?
H3WA O3W H3WB 109.1 . . ?
H4WA O4W H4WB 111.5 . . ?

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
O3 Tb1 C1 O2 164.3(5) 7_565 . . . ?
O1W Tb1 C1 O2 77.5(7) . . . . ?
O6 Tb1 C1 O2 79.7(5) 7_565 . . . ?
O2W Tb1 C1 O2 -110.5(5) . . . . ?
O5 Tb1 C1 O2 -26.0(5) 1_545 . . . ?
O1 Tb1 C1 O2 171.5(8) . . . . ?
O4 Tb1 C1 O2 -89.8(5) . . . . ?
O3 Tb1 C1 O2 -136.9(5) . . . . ?
O6 Tb1 C1 O2 19.9(5) 1_545 . . . ?
O3 Tb1 C1 O1 -7.2(5) 7_565 . . . ?
O1W Tb1 C1 O1 -93.9(6) . . . . ?
O6 Tb1 C1 O1 -91.8(5) 7_565 . . . ?
O2W Tb1 C1 O1 78.1(6) . . . . ?
O5 Tb1 C1 O1 162.6(4) 1_545 . . . ?
O4 Tb1 C1 O1 98.8(5) . . . . ?
O2 Tb1 C1 O1 -171.5(8) . . . . ?
O3 Tb1 C1 O1 51.6(5) . . . . ?
O6 Tb1 C1 O1 -151.5(5) 1_545 . . . ?
O3 Tb1 C1 C2 -94(3) 7_565 . . . ?
O1W Tb1 C1 C2 180(3) . . . . ?
O6 Tb1 C1 C2 -178(3) 7_565 . . . ?
O2W Tb1 C1 C2 -8(3) . . . . ?
O5 Tb1 C1 C2 76(3) 1_545 . . . ?
O1 Tb1 C1 C2 -86(3) . . . . ?
O4 Tb1 C1 C2 12(3) . . . . ?
O2 Tb1 C1 C2 102(3) . . . . ?
O3 Tb1 C1 C2 -35(3) . . . . ?
O6 Tb1 C1 C2 122(3) 1_545 . . . ?
O2 C1 C2 C3 170.0(8) . . . . ?
O1 C1 C2 C3 -6.8(13) . . . . ?
Tb1 C1 C2 C3 74(3) . . . . ?
O2 C1 C2 C6 -12.0(12) . . . . ?
O1 C1 C2 C6 171.2(8) . . . . ?
Tb1 C1 C2 C6 -108(3) . . . . ?
C6 C2 C3 C4 1.2(14) . . . . ?
C1 C2 C3 C4 179.2(9) . . . . ?
C2 C3 C4 N1 -2.3(16) . . . . ?
N1 C5 C6 C2 0.5(15) . . . . ?
C3 C2 C6 C5 -0.3(13) . . . . ?
C1 C2 C6 C5 -178.4(8) . . . . ?
O4 C7 C8 C9 -73.0(10) . . . . ?
O3 C7 C8 C9 104.0(9) . . . . ?
O4 C7 C8 C13 115.3(8) . . . . ?
O3 C7 C8 C13 -67.7(10) . . . . ?
C13 C8 C9 C10 2.0(13) . . . . ?
C7 C8 C9 C10 -169.9(9) . . . . ?
C8 C9 C10 C11 0.2(17) . . . . ?
C9 C10 C11 C12 -2.9(18) . . . . ?
C10 C11 C12 C13 3.4(16) . . . . ?
C11 C12 C13 C8 -1.2(13) . . . . ?
C11 C12 C13 C14 -178.7(8) . . . . ?
C9 C8 C13 C12 -1.4(12) . . . . ?
C7 C8 C13 C12 170.3(8) . . . . ?
C9 C8 C13 C14 176.1(8) . . . . ?
C7 C8 C13 C14 -12.1(11) . . . . ?
C12 C13 C14 C19 -61.3(11) . . . . ?
C8 C13 C14 C19 121.2(9) . . . . ?
C12 C13 C14 C15 116.6(9) . . . . ?
C8 C13 C14 C15 -60.9(11) . . . . ?
C19 C14 C15 C16 -0.6(13) . . . . ?
C13 C14 C15 C16 -178.5(8) . . . . ?
C14 C15 C16 C17 0.0(14) . . . . ?
C15 C16 C17 C18 1.6(17) . . . . ?
C16 C17 C18 C19 -2.6(17) . . . . ?
C15 C14 C19 C18 -0.4(12) . . . . ?
C13 C14 C19 C18 177.5(8) . . . . ?
C15 C14 C19 C20 174.3(8) . . . . ?
C13 C14 C19 C20 -7.8(12) . . . . ?
C17 C18 C19 C14 1.9(14) . . . . ?
C17 C18 C19 C20 -172.8(9) . . . . ?
C14 C19 C20 O6 -64.6(10) . . . . ?
C18 C19 C20 O6 110.1(9) . . . . ?
C14 C19 C20 O5 115.7(9) . . . . ?
C18 C19 C20 O5 -69.6(11) . . . . ?
C3 C4 N1 C5 2.5(15) . . . . ?
C3 C4 N1 Ag1 -171.2(8) . . . . ?
C6 C5 N1 C4 -1.5(14) . . . . ?
C6 C5 N1 Ag1 172.0(7) . . . . ?
N1 Ag1 N1 C4 150.5(8) 2 . . . ?
N1 Ag1 N1 C5 -22.9(8) 2 . . . ?
O2 C1 O1 Tb1 -9.0(8) . . . . ?
C2 C1 O1 Tb1 167.7(6) . . . . ?
O3 Tb1 O1 C1 172.6(5) 7_565 . . . ?
O1W Tb1 O1 C1 122.9(5) . . . . ?
O6 Tb1 O1 C1 83.5(5) 7_565 . . . ?
O2W Tb1 O1 C1 -127.1(5) . . . . ?
O5 Tb1 O1 C1 -23.3(6) 1_545 . . . ?
O4 Tb1 O1 C1 -71.7(5) . . . . ?
O2 Tb1 O1 C1 4.7(4) . . . . ?
O3 Tb1 O1 C1 -122.5(5) . . . . ?
O6 Tb1 O1 C1 31.8(5) 1_545 . . . ?
O1 C1 O2 Tb1 8.8(8) . . . . ?
C2 C1 O2 Tb1 -167.9(7) . . . . ?
O3 Tb1 O2 C1 -18.8(5) 7_565 . . . ?
O1W Tb1 O2 C1 -132.5(5) . . . . ?
O6 Tb1 O2 C1 -94.5(5) 7_565 . . . ?
O2W Tb1 O2 C1 103.9(5) . . . . ?
O5 Tb1 O2 C1 155.9(5) 1_545 . . . ?
O1 Tb1 O2 C1 -4.7(4) . . . . ?
O4 Tb1 O2 C1 79.5(5) . . . . ?
O3 Tb1 O2 C1 43.4(5) . . . . ?
O6 Tb1 O2 C1 -158.7(5) 1_545 . . . ?
O4 C7 O3 Tb1 164.8(6) . . . 7_565 ?
C8 C7 O3 Tb1 -12.3(14) . . . 7_565 ?
O4 C7 O3 Tb1 2.2(7) . . . . ?
C8 C7 O3 Tb1 -174.9(6) . . . . ?
O3 Tb1 O3 C7 170.0(5) 7_565 . . . ?
O1W Tb1 O3 C7 -136.6(4) . . . . ?
O6 Tb1 O3 C7 126.3(4) 7_565 . . . ?
O2W Tb1 O3 C7 -98.4(4) . . . . ?
O5 Tb1 O3 C7 -45.7(4) 1_545 . . . ?
O1 Tb1 O3 C7 85.4(4) . . . . ?
O4 Tb1 O3 C7 -1.3(4) . . . . ?
O2 Tb1 O3 C7 46.7(4) . . . . ?
O6 Tb1 O3 C7 -15.6(6) 1_545 . . . ?
C1 Tb1 O3 C7 63.9(4) . . . . ?
O3 Tb1 O3 Tb1 0.0 7_565 . . 7_565 ?
O1W Tb1 O3 Tb1 53.3(3) . . . 7_565 ?
O6 Tb1 O3 Tb1 -43.7(4) 7_565 . . 7_565 ?
O2W Tb1 O3 Tb1 91.5(2) . . . 7_565 ?
O5 Tb1 O3 Tb1 144.3(2) 1_545 . . 7_565 ?
O1 Tb1 O3 Tb1 -84.6(2) . . . 7_565 ?
O4 Tb1 O3 Tb1 -171.3(3) . . . 7_565 ?
O2 Tb1 O3 Tb1 -123.3(2) . . . 7_565 ?
O6 Tb1 O3 Tb1 174.4(3) 1_545 . . 7_565 ?
C1 Tb1 O3 Tb1 -106.1(3) . . . 7_565 ?
O3 C7 O4 Tb1 -2.5(8) . . . . ?
C8 C7 O4 Tb1 174.5(6) . . . . ?
O3 Tb1 O4 C7 -6.7(5) 7_565 . . . ?
O1W Tb1 O4 C7 91.5(5) . . . . ?
O6 Tb1 O4 C7 -117.2(5) 7_565 . . . ?
O2W Tb1 O4 C7 67.5(5) . . . . ?
O5 Tb1 O4 C7 139.6(5) 1_545 . . . ?
O1 Tb1 O4 C7 -73.2(5) . . . . ?
O2 Tb1 O4 C7 -127.0(5) . . . . ?
O3 Tb1 O4 C7 1.3(4) . . . . ?
O6 Tb1 O4 C7 175.3(4) 1_545 . . . ?
C1 Tb1 O4 C7 -99.7(5) . . . . ?
O6 C20 O5 Tb1 -5.2(8) . . . 1_565 ?
C19 C20 O5 Tb1 174.5(6) . . . 1_565 ?
O5 C20 O6 Tb1 160.8(6) . . . 7_565 ?
C19 C20 O6 Tb1 -18.9(13) . . . 7_565 ?
O5 C20 O6 Tb1 4.6(7) . . . 1_565 ?
C19 C20 O6 Tb1 -175.1(6) . . . 1_565 ?
O9 N2 O8 O9 -42(4) . . . 5_665 ?
O7 N2 O8 O9 143(4) . . . 5_665 ?
O7 N2 O9 N2 -142(4) . . . 5_665 ?
O9 N2 O9 N2 0.003(6) 5_665 . . 5_665 ?
O8 N2 O9 N2 43(4) . . . 5_665 ?
O7 N2 O9 O9 -142(4) . . . 5_665 ?
O8 N2 O9 O9 43(4) . . . 5_665 ?
O7 N2 O9 O8 -76(6) . . . 5_665 ?
O9 N2 O9 O8 67(4) 5_665 . . 5_665 ?
O8 N2 O9 O8 109(5) . . . 5_665 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.218
####################################################################### 
# 
# 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_Ho
_database_code_depnum_ccdc_archive 'CCDC 1015420'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H28 Ag Ho2 N2 O14, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H32 Ag Ho2 N3 O19'
_chemical_formula_weight         1296.42

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.8816(9)
_cell_length_b                   10.0846(10)
_cell_length_c                   13.9316(14)
_cell_angle_alpha                97.7390(10)
_cell_angle_beta                 107.7370(10)
_cell_angle_gamma                90.5020(10)
_cell_volume                     1176.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3605
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             626
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_T_max  0.7013
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6083
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.20
_reflns_number_total             4156
_reflns_number_gt                3788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Due to the fact that the nitro group shows typical large thermal displacement, therefore, constrained refinement FLAT, DFIX, ISOR and SIMU were applied for N2,O7,O8,O9 atoms to approximate
to isotropic behavior, which gives 49 restraints. The occupancy of N2, O7, O8 and O9 was assigned as 0.5 because nitro group lies about an inversion centre. O2W and O3W were treated as disordered fractional sites with arbitrary occupancies of 0.5. The largest residual density peak of 3.431
appears adjacent to lanthanide atom, indicating strong absorption of such
heavy metal atom.

 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)+(0.0531P)²+11.9508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4156
_refine_ls_number_parameters     322
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.014
_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
Ho1 Ho 0.27289(4) 0.47801(3) 0.46164(3) 0.02222(14) Uani 1 1 d . . .
Ag1 Ag 0.5000 0.0000 1.0000 0.0823(5) Uani 1 2 d S . .
C1 C 0.5234(9) 0.3637(8) 0.6598(6) 0.0276(17) Uani 1 1 d . . .
C2 C 0.5250(10) 0.2791(8) 0.7414(6) 0.0301(18) Uani 1 1 d . . .
C3 C 0.3907(12) 0.2604(11) 0.7668(8) 0.046(2) Uani 1 1 d . . .
H3A H 0.2993 0.3023 0.7360 0.056 Uiso 1 1 calc R . .
C4 C 0.3917(14) 0.1787(12) 0.8388(8) 0.055(3) Uani 1 1 d . . .
H4A H 0.2994 0.1670 0.8557 0.066 Uiso 1 1 calc R . .
C5 C 0.6486(14) 0.1342(11) 0.8594(8) 0.054(3) Uani 1 1 d . . .
H5A H 0.7383 0.0908 0.8910 0.065 Uiso 1 1 calc R . .
C6 C 0.6574(12) 0.2133(11) 0.7891(8) 0.045(2) Uani 1 1 d . . .
H6A H 0.7511 0.2231 0.7734 0.055 Uiso 1 1 calc R . .
C7 C 0.5644(9) 0.6866(8) 0.6479(6) 0.0286(17) Uani 1 1 d . . .
C8 C 0.4778(10) 0.7275(9) 0.7230(6) 0.0342(19) Uani 1 1 d . . .
C9 C 0.5300(13) 0.6735(11) 0.8149(7) 0.048(2) Uani 1 1 d . . .
H9A H 0.6234 0.6286 0.8311 0.058 Uiso 1 1 calc R . .
C10 C 0.4385(15) 0.6888(14) 0.8816(8) 0.062(3) Uani 1 1 d . . .
H10A H 0.4703 0.6533 0.9425 0.074 Uiso 1 1 calc R . .
C11 C 0.3024(14) 0.7561(13) 0.8563(9) 0.062(3) Uani 1 1 d . . .
H11A H 0.2405 0.7642 0.8998 0.075 Uiso 1 1 calc R . .
C12 C 0.2556(12) 0.8116(11) 0.7688(8) 0.050(3) Uani 1 1 d . . .
H12A H 0.1645 0.8598 0.7551 0.060 Uiso 1 1 calc R . .
C13 C 0.3401(10) 0.7981(9) 0.6993(7) 0.0335(19) Uani 1 1 d . . .
C14 C 0.2819(10) 0.8569(8) 0.6021(7) 0.036(2) Uani 1 1 d . . .
C15 C 0.3623(12) 0.9648(9) 0.5851(9) 0.046(2) Uani 1 1 d . . .
H15A H 0.4582 0.9972 0.6328 0.056 Uiso 1 1 calc R . .
C16 C 0.3047(13) 1.0249(10) 0.5004(10) 0.055(3) Uani 1 1 d . . .
H16A H 0.3609 1.0976 0.4907 0.066 Uiso 1 1 calc R . .
C17 C 0.1606(13) 0.9769(10) 0.4278(10) 0.054(3) Uani 1 1 d . . .
H17A H 0.1213 1.0167 0.3692 0.065 Uiso 1 1 calc R . .
C18 C 0.0770(11) 0.8701(9) 0.4436(8) 0.042(2) Uani 1 1 d . . .
H18A H -0.0194 0.8384 0.3963 0.051 Uiso 1 1 calc R . .
C19 C 0.1376(10) 0.8102(8) 0.5304(7) 0.0311(18) Uani 1 1 d . . .
C20 C 0.0541(9) 0.6888(8) 0.5455(6) 0.0269(17) Uani 1 1 d . . .
N1 N 0.5184(11) 0.1157(9) 0.8851(6) 0.049(2) Uani 1 1 d . . .
O1 O 0.3882(7) 0.3899(6) 0.6073(4) 0.0357(14) Uani 1 1 d . . .
O2 O 0.6526(6) 0.3993(6) 0.6497(4) 0.0318(13) Uani 1 1 d . . .
O3 O 0.4884(6) 0.6316(5) 0.5595(4) 0.0271(12) Uani 1 1 d . . .
O4 O 0.7127(7) 0.6962(6) 0.6750(5) 0.0380(14) Uani 1 1 d . . .
O5 O 0.1387(6) 0.5875(5) 0.5631(4) 0.0286(12) Uani 1 1 d . . .
O6 O -0.0882(6) 0.6899(5) 0.5401(5) 0.0315(13) Uani 1 1 d . . .
O1W O 0.0394(7) 0.5348(7) 0.3423(5) 0.0417(16) Uani 1 1 d . . .
H1WB H -0.0407 0.4839 0.3362 0.050 Uiso 1 1 d R . .
H1WC H 0.0506 0.5392 0.2843 0.050 Uiso 1 1 d R . .
O2W O 0.9206(13) 0.8236(14) 0.8687(9) 0.047(4) Uani 0.50 1 d P . .
H2WA H 0.9246 0.7905 0.8101 0.057 Uiso 0.50 1 d PR . .
H2WB H 0.8258 0.8441 0.8623 0.057 Uiso 0.50 1 d PR . .
O3W O 0.874(2) 0.9321(18) 0.0602(13) 0.076(6) Uani 0.50 1 d P . .
H3WA H 0.9008 0.8768 0.1027 0.091 Uiso 0.50 1 d PR . .
H3WB H 0.7782 0.9497 0.0517 0.091 Uiso 0.50 1 d PR . .
N2 N 0.9438(16) 0.5698(19) 0.0629(13) 0.087(4) Uani 0.50 1 d PDU A 1
O7 O 0.895(3) 0.4742(19) 0.0328(15) 0.105(5) Uani 0.50 1 d PDU . 1
O8 O 0.947(2) 0.6296(18) 0.1502(10) 0.074(4) Uani 0.50 1 d PDU A 1
O9 O 1.003(3) 0.628(2) 0.0098(15) 0.105(5) Uani 0.50 1 d PDU . 1


_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
Ho1 O1 2.278(5) . ?
Ho1 O5 2.295(5) . ?
Ho1 O6 2.340(5) 2_566 ?
Ho1 O2 2.346(5) 2_666 ?
Ho1 O1W 2.360(6) . ?
Ho1 O3 2.390(5) . ?
Ho1 O4 2.445(6) 2_666 ?
Ho1 O3 2.478(5) 2_666 ?
Ho1 C7 2.806(8) 2_666 ?
Ho1 Ho1 3.8506(8) 2_666 ?
Ag1 N1 2.147(7) 2_657 ?
Ag1 N1 2.147(7) . ?
C1 O1 1.253(10) . ?
C1 O2 1.253(10) . ?
C1 C2 1.507(11) . ?
C2 C3 1.362(13) . ?
C2 C6 1.386(13) . ?
C3 C4 1.379(13) . ?
C3 H3A 0.9300 . ?
C4 N1 1.329(14) . ?
C4 H4A 0.9300 . ?
C5 N1 1.329(14) . ?
C5 C6 1.363(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O4 1.254(10) . ?
C7 O3 1.258(10) . ?
C7 C8 1.495(11) . ?
C7 Ho1 2.806(8) 2_666 ?
C8 C13 1.395(12) . ?
C8 C9 1.407(13) . ?
C9 C10 1.404(15) . ?
C9 H9A 0.9300 . ?
C10 C11 1.366(17) . ?
C10 H10A 0.9300 . ?
C11 C12 1.361(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.499(13) . ?
C14 C15 1.381(13) . ?
C14 C19 1.395(13) . ?
C15 C16 1.362(16) . ?
C15 H15A 0.9300 . ?
C16 C17 1.402(17) . ?
C16 H16A 0.9300 . ?
C17 C18 1.382(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.385(13) . ?
C18 H18A 0.9300 . ?
C19 C20 1.498(11) . ?
C20 O6 1.243(9) . ?
C20 O5 1.279(9) . ?
O2 Ho1 2.346(5) 2_666 ?
O3 Ho1 2.478(5) 2_666 ?
O4 Ho1 2.445(6) 2_666 ?
O6 Ho1 2.340(5) 2_566 ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
N2 O7 1.033(16) . ?
N2 O9 1.234(16) . ?
N2 O8 1.276(16) . ?
O7 O9 1.55(3) 2_765 ?
O9 O7 1.55(3) 2_765 ?

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 Ho1 O5 81.1(2) . . ?
O1 Ho1 O6 76.3(2) . 2_566 ?
O5 Ho1 O6 78.47(19) . 2_566 ?
O1 Ho1 O2 138.8(2) . 2_666 ?
O5 Ho1 O2 117.2(2) . 2_666 ?
O6 Ho1 O2 140.5(2) 2_566 2_666 ?
O1 Ho1 O1W 148.5(2) . . ?
O5 Ho1 O1W 77.1(2) . . ?
O6 Ho1 O1W 77.2(2) 2_566 . ?
O2 Ho1 O1W 72.3(2) 2_666 . ?
O1 Ho1 O3 74.2(2) . . ?
O5 Ho1 O3 84.48(19) . . ?
O6 Ho1 O3 147.8(2) 2_566 . ?
O2 Ho1 O3 71.65(19) 2_666 . ?
O1W Ho1 O3 125.3(2) . . ?
O1 Ho1 O4 104.4(2) . 2_666 ?
O5 Ho1 O4 151.5(2) . 2_666 ?
O6 Ho1 O4 75.9(2) 2_566 2_666 ?
O2 Ho1 O4 77.2(2) 2_666 2_666 ?
O1W Ho1 O4 85.3(2) . 2_666 ?
O3 Ho1 O4 124.01(19) . 2_666 ?
O1 Ho1 O3 73.20(19) . 2_666 ?
O5 Ho1 O3 150.76(19) . 2_666 ?
O6 Ho1 O3 107.94(18) 2_566 2_666 ?
O2 Ho1 O3 76.51(19) 2_666 2_666 ?
O1W Ho1 O3 131.9(2) . 2_666 ?
O3 Ho1 O3 75.4(2) . 2_666 ?
O4 Ho1 O3 52.41(18) 2_666 2_666 ?
O1 Ho1 C7 92.3(2) . 2_666 ?
O5 Ho1 C7 171.9(2) . 2_666 ?
O6 Ho1 C7 95.5(2) 2_566 2_666 ?
O2 Ho1 C7 70.8(2) 2_666 2_666 ?
O1W Ho1 C7 107.0(2) . 2_666 ?
O3 Ho1 C7 98.3(2) . 2_666 ?
O4 Ho1 C7 26.5(2) 2_666 2_666 ?
O3 Ho1 C7 26.6(2) 2_666 2_666 ?
O1 Ho1 Ho1 69.21(14) . 2_666 ?
O5 Ho1 Ho1 120.12(14) . 2_666 ?
O6 Ho1 Ho1 136.35(13) 2_566 2_666 ?
O2 Ho1 Ho1 69.79(13) 2_666 2_666 ?
O1W Ho1 Ho1 142.05(15) . 2_666 ?
O3 Ho1 Ho1 38.52(12) . 2_666 ?
O4 Ho1 Ho1 87.40(14) 2_666 2_666 ?
O3 Ho1 Ho1 36.92(12) 2_666 2_666 ?
C7 Ho1 Ho1 60.94(17) 2_666 2_666 ?
N1 Ag1 N1 180.0(5) 2_657 . ?
O1 C1 O2 126.5(7) . . ?
O1 C1 C2 114.7(7) . . ?
O2 C1 C2 118.8(7) . . ?
C3 C2 C6 117.9(8) . . ?
C3 C2 C1 119.8(8) . . ?
C6 C2 C1 122.2(8) . . ?
C2 C3 C4 119.3(9) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
N1 C4 C3 123.1(10) . . ?
N1 C4 H4A 118.5 . . ?
C3 C4 H4A 118.5 . . ?
N1 C5 C6 123.4(10) . . ?
N1 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C5 C6 C2 119.1(9) . . ?
C5 C6 H6A 120.4 . . ?
C2 C6 H6A 120.4 . . ?
O4 C7 O3 119.9(7) . . ?
O4 C7 C8 120.4(7) . . ?
O3 C7 C8 119.5(7) . . ?
O4 C7 Ho1 60.5(4) . 2_666 ?
O3 C7 Ho1 62.0(4) . 2_666 ?
C8 C7 Ho1 158.6(6) . 2_666 ?
C13 C8 C9 120.9(8) . . ?
C13 C8 C7 122.8(8) . . ?
C9 C8 C7 115.7(8) . . ?
C10 C9 C8 118.8(10) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C11 C10 C9 119.5(11) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 121.2(10) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 121.8(10) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C8 117.7(9) . . ?
C12 C13 C14 120.3(8) . . ?
C8 C13 C14 122.1(7) . . ?
C15 C14 C19 118.5(9) . . ?
C15 C14 C13 121.2(9) . . ?
C19 C14 C13 120.1(8) . . ?
C16 C15 C14 121.7(10) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 119.8(9) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 119.6(10) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 119.7(10) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C14 120.7(8) . . ?
C18 C19 C20 120.5(8) . . ?
C14 C19 C20 118.7(8) . . ?
O6 C20 O5 124.0(7) . . ?
O6 C20 C19 120.5(7) . . ?
O5 C20 C19 115.4(7) . . ?
C5 N1 C4 117.1(8) . . ?
C5 N1 Ag1 125.2(7) . . ?
C4 N1 Ag1 117.6(7) . . ?
C1 O1 Ho1 138.9(5) . . ?
C1 O2 Ho1 134.9(5) . 2_666 ?
C7 O3 Ho1 144.7(5) . . ?
C7 O3 Ho1 91.4(5) . 2_666 ?
Ho1 O3 Ho1 104.6(2) . 2_666 ?
C7 O4 Ho1 93.0(5) . 2_666 ?
C20 O5 Ho1 127.1(5) . . ?
C20 O6 Ho1 132.7(5) . 2_566 ?
Ho1 O1W H1WB 113.3 . . ?
Ho1 O1W H1WC 112.7 . . ?
H1WB O1W H1WC 110.4 . . ?
H2WA O2W H2WB 107.6 . . ?
H3WA O3W H3WB 108.9 . . ?
O7 N2 O9 116.7(19) . . ?
O7 N2 O8 124.4(19) . . ?
O9 N2 O8 118.9(17) . . ?
N2 O7 O9 118.3(19) . 2_765 ?
N2 O9 O7 106.8(17) . 2_765 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         3.431
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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_Yb
_database_code_depnum_ccdc_archive 'CCDC 1015421'
_audit_update_record             
;
2015-03-11 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H28 Ag N2 O14 Yb2, 2(N0.50 O1.50), 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C40 H32 Ag N3 O19 Yb2'
_chemical_formula_weight         1312.64

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.8785(9)
_cell_length_b                   10.0812(10)
_cell_length_c                   13.9267(14)
_cell_angle_alpha                97.7380(10)
_cell_angle_beta                 107.7370(10)
_cell_angle_gamma                90.5010(10)
_cell_volume                     1174.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3402
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4707
_exptl_absorpt_correction_T_max  0.6653
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6079
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.20
_reflns_number_total             4155
_reflns_number_gt                3779
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
Due to the fact that the nitro group shows typical large thermal displacement, therefore, constrained refinement FLAT, DFIX, ISOR and SIMU were applied for N2,O7,O8,O9, O2W O3W atoms to approximate to isotropic behavior, which gives 67 restraints. The occupancy of N2, O7, O8 and O9 was assigned as 0.5 because nitro group lies about an inversion centre. O2W and O3W were treated as disordered fractional sites with arbitrary occupancies of 0.5. The largest residual density peak of 3.733 appears adjacent to lanthanide atom, indicating strong absorption of such
heavy metal atom.

 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)+(0.0701P)²+14.2946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4155
_refine_ls_number_parameters     322
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.006
_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
Yb1 Yb 0.27289(4) 0.47802(4) 0.46164(3) 0.02269(15) Uani 1 1 d . . .
Ag1 Ag 0.5000 1.0000 0.0000 0.0772(5) Uani 1 2 d S . .
C1 C 0.4768(10) 0.6365(9) 0.3400(7) 0.0248(18) Uani 1 1 d . . .
C2 C 0.4755(11) 0.7208(9) 0.2587(7) 0.0267(18) Uani 1 1 d . . .
C3 C 0.3426(12) 0.7869(11) 0.2108(8) 0.041(2) Uani 1 1 d . . .
H3A H 0.2489 0.7773 0.2266 0.049 Uiso 1 1 calc R . .
C4 C 0.3517(14) 0.8657(12) 0.1407(9) 0.050(3) Uani 1 1 d . . .
H4A H 0.2619 0.9091 0.1091 0.060 Uiso 1 1 calc R . .
C5 C 0.6083(15) 0.8207(12) 0.1613(9) 0.051(3) Uani 1 1 d . . .
H5A H 0.7006 0.8321 0.1443 0.061 Uiso 1 1 calc R . .
C6 C 0.6090(12) 0.7394(11) 0.2330(8) 0.042(2) Uani 1 1 d . . .
H6A H 0.7004 0.6973 0.2637 0.050 Uiso 1 1 calc R . .
C7 C 0.4354(10) 0.3135(8) 0.3523(7) 0.0249(18) Uani 1 1 d . . .
C8 C 0.5222(10) 0.2726(10) 0.2770(7) 0.030(2) Uani 1 1 d . . .
C9 C 0.4700(14) 0.3267(12) 0.1850(8) 0.044(3) Uani 1 1 d . . .
H9A H 0.3767 0.3719 0.1687 0.053 Uiso 1 1 calc R . .
C10 C 0.5622(16) 0.3109(14) 0.1185(9) 0.056(3) Uani 1 1 d . . .
H10A H 0.5304 0.3462 0.0575 0.068 Uiso 1 1 calc R . .
C11 C 0.6969(16) 0.2444(14) 0.1433(9) 0.059(3) Uani 1 1 d . . .
H11A H 0.7588 0.2367 0.0998 0.071 Uiso 1 1 calc R . .
C12 C 0.7441(13) 0.1881(12) 0.2312(8) 0.046(3) Uani 1 1 d . . .
H12A H 0.8348 0.1394 0.2446 0.055 Uiso 1 1 calc R . .
C13 C 0.6600(10) 0.2019(9) 0.3006(7) 0.030(2) Uani 1 1 d . . .
C14 C 0.7179(11) 0.1428(9) 0.3979(8) 0.032(2) Uani 1 1 d . . .
C15 C 0.6374(13) 0.0352(10) 0.4148(9) 0.043(3) Uani 1 1 d . . .
H15A H 0.5414 0.0030 0.3672 0.051 Uiso 1 1 calc R . .
C16 C 0.6951(14) -0.0253(10) 0.4998(11) 0.052(3) Uani 1 1 d . . .
H16A H 0.6389 -0.0979 0.5096 0.063 Uiso 1 1 calc R . .
C17 C 0.8400(14) 0.0228(11) 0.5722(10) 0.049(3) Uani 1 1 d . . .
H17A H 0.8799 -0.0172 0.6306 0.059 Uiso 1 1 calc R . .
C18 C 0.9225(12) 0.1297(10) 0.5562(9) 0.038(2) Uani 1 1 d . . .
H18A H 1.0188 0.1615 0.6037 0.046 Uiso 1 1 calc R . .
C19 C 0.8625(10) 0.1899(9) 0.4696(7) 0.0273(19) Uani 1 1 d . . .
C20 C 0.9462(10) 0.3110(8) 0.4544(6) 0.0236(18) Uani 1 1 d . . .
N1 N 0.4815(12) 0.8841(9) 0.1150(7) 0.045(2) Uani 1 1 d . . .
O1 O 0.3474(7) 0.6004(6) 0.3503(5) 0.0281(13) Uani 1 1 d . . .
O1W O 0.0394(7) 0.5335(7) 0.3410(5) 0.0352(15) Uani 1 1 d U . .
H1WB H -0.0408 0.4831 0.3357 0.042 Uiso 1 1 d R . .
H1WA H 0.0379 0.6111 0.3733 0.042 Uiso 1 1 d R . .
O2 O 0.6116(7) 0.6100(7) 0.3928(5) 0.0317(14) Uani 1 1 d . . .
O2W O 0.9190(15) 0.8225(13) 0.8690(10) 0.035(3) Uani 0.50 1 d PU . .
H2WA H 0.8362 0.8092 0.8176 0.042 Uiso 0.50 1 d PR . .
H2WB H 0.9992 0.8535 0.8565 0.042 Uiso 0.50 1 d PR . .
O3 O 0.2874(7) 0.3037(7) 0.3251(5) 0.0338(15) Uani 1 1 d . . .
O3W O 0.126(2) 0.0677(19) 0.9403(14) 0.064(5) Uani 0.50 1 d PU . .
H3WA H 0.0981 0.1240 0.8987 0.077 Uiso 0.50 1 d PR . .
H3WB H 0.2218 0.0504 0.9475 0.077 Uiso 0.50 1 d PR . .
O4 O 0.5116(7) 0.3684(6) 0.4404(4) 0.0232(12) Uani 1 1 d . . .
O5 O 1.0881(7) 0.3100(6) 0.4600(5) 0.0274(13) Uani 1 1 d . . .
O6 O 0.8610(7) 0.4127(6) 0.4367(5) 0.0247(13) Uani 1 1 d . . .
N2 N 0.9400(18) 0.5663(19) 0.0607(13) 0.078(4) Uani 0.50 1 d PDU A 1
O7 O 0.875(3) 0.471(2) 0.0298(16) 0.098(4) Uani 0.50 1 d PDU . 1
O8 O 0.946(2) 0.6263(19) 0.1480(12) 0.073(4) Uani 0.50 1 d PDU A 1
O9 O 1.007(3) 0.617(2) 0.0095(15) 0.095(4) Uani 0.50 1 d PDU . 1


_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
Yb1 O2 2.277(6) 2_666 ?
Yb1 O6 2.294(6) 2_666 ?
Yb1 O5 2.341(6) 1_455 ?
Yb1 O1 2.342(6) . ?
Yb1 O1W 2.363(6) . ?
Yb1 O4 2.390(6) 2_666 ?
Yb1 O3 2.444(6) . ?
Yb1 O4 2.477(6) . ?
Yb1 C7 2.802(9) . ?
Yb1 Yb1 3.8494(8) 2_666 ?
Yb1 H1WA 2.5679 . ?
Ag1 N1 2.149(8) . ?
Ag1 N1 2.149(8) 2_675 ?
C1 O2 1.251(10) . ?
C1 O1 1.257(10) . ?
C1 C2 1.503(12) . ?
C2 C6 1.357(13) . ?
C2 C3 1.390(14) . ?
C3 C4 1.359(14) . ?
C3 H3A 0.9300 . ?
C4 N1 1.325(15) . ?
C4 H4A 0.9300 . ?
C5 N1 1.331(15) . ?
C5 C6 1.373(14) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O3 1.251(11) . ?
C7 O4 1.255(10) . ?
C7 C8 1.499(12) . ?
C8 C13 1.395(13) . ?
C8 C9 1.409(14) . ?
C9 C10 1.406(16) . ?
C9 H9A 0.9300 . ?
C10 C11 1.351(19) . ?
C10 H10A 0.9300 . ?
C11 C12 1.369(18) . ?
C11 H11A 0.9300 . ?
C12 C13 1.385(13) . ?
C12 H12A 0.9300 . ?
C13 C14 1.501(14) . ?
C14 C15 1.379(14) . ?
C14 C19 1.397(14) . ?
C15 C16 1.365(17) . ?
C15 H15A 0.9300 . ?
C16 C17 1.405(18) . ?
C16 H16A 0.9300 . ?
C17 C18 1.378(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.385(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.496(12) . ?
C20 O5 1.238(10) . ?
C20 O6 1.285(10) . ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8500 . ?
O2 Yb1 2.277(6) 2_666 ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?
O4 Yb1 2.390(6) 2_666 ?
O5 Yb1 2.341(6) 1_655 ?
O6 Yb1 2.294(6) 2_666 ?
N2 O7 1.083(16) . ?
N2 O9 1.218(16) . ?
N2 O8 1.268(16) . ?
O7 O9 1.55(3) 2_765 ?
O9 O7 1.55(3) 2_765 ?

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 Yb1 O6 81.0(2) 2_666 2_666 ?
O2 Yb1 O5 76.3(2) 2_666 1_455 ?
O6 Yb1 O5 78.4(2) 2_666 1_455 ?
O2 Yb1 O1 138.8(2) 2_666 . ?
O6 Yb1 O1 117.3(2) 2_666 . ?
O5 Yb1 O1 140.5(2) 1_455 . ?
O2 Yb1 O1W 148.7(2) 2_666 . ?
O6 Yb1 O1W 77.7(2) 2_666 . ?
O5 Yb1 O1W 77.1(2) 1_455 . ?
O1 Yb1 O1W 72.1(2) . . ?
O2 Yb1 O4 74.1(2) 2_666 2_666 ?
O6 Yb1 O4 84.4(2) 2_666 2_666 ?
O5 Yb1 O4 147.8(2) 1_455 2_666 ?
O1 Yb1 O4 71.7(2) . 2_666 ?
O1W Yb1 O4 125.6(2) . 2_666 ?
O2 Yb1 O3 104.4(2) 2_666 . ?
O6 Yb1 O3 151.5(2) 2_666 . ?
O5 Yb1 O3 75.9(2) 1_455 . ?
O1 Yb1 O3 77.2(2) . . ?
O1W Yb1 O3 84.8(2) . . ?
O4 Yb1 O3 124.0(2) 2_666 . ?
O2 Yb1 O4 73.2(2) 2_666 . ?
O6 Yb1 O4 150.7(2) 2_666 . ?
O5 Yb1 O4 107.95(19) 1_455 . ?
O1 Yb1 O4 76.5(2) . . ?
O1W Yb1 O4 131.5(2) . . ?
O4 Yb1 O4 75.5(2) 2_666 . ?
O3 Yb1 O4 52.4(2) . . ?
O2 Yb1 C7 92.3(2) 2_666 . ?
O6 Yb1 C7 171.8(2) 2_666 . ?
O5 Yb1 C7 95.5(2) 1_455 . ?
O1 Yb1 C7 70.8(2) . . ?
O1W Yb1 C7 106.5(2) . . ?
O4 Yb1 C7 98.3(2) 2_666 . ?
O3 Yb1 C7 26.5(2) . . ?
O4 Yb1 C7 26.6(2) . . ?
O2 Yb1 Yb1 69.17(15) 2_666 2_666 ?
O6 Yb1 Yb1 120.07(15) 2_666 2_666 ?
O5 Yb1 Yb1 136.34(14) 1_455 2_666 ?
O1 Yb1 Yb1 69.78(14) . 2_666 ?
O1W Yb1 Yb1 141.92(16) . 2_666 ?
O4 Yb1 Yb1 38.52(13) 2_666 2_666 ?
O3 Yb1 Yb1 87.38(15) . 2_666 ?
O4 Yb1 Yb1 36.93(13) . 2_666 ?
C7 Yb1 Yb1 60.94(18) . 2_666 ?
O2 Yb1 H1WA 143.4 2_666 . ?
O6 Yb1 H1WA 63.5 2_666 . ?
O5 Yb1 H1WA 87.5 1_455 . ?
O1 Yb1 H1WA 71.1 . . ?
O1W Yb1 H1WA 19.3 . . ?
O4 Yb1 H1WA 109.0 2_666 . ?
O3 Yb1 H1WA 103.1 . . ?
O4 Yb1 H1WA 143.4 . . ?
C7 Yb1 H1WA 122.2 . . ?
Yb1 Yb1 H1WA 135.9 2_666 . ?
N1 Ag1 N1 179.999(1) . 2_675 ?
O2 C1 O1 126.0(8) . . ?
O2 C1 C2 114.9(8) . . ?
O1 C1 C2 119.1(8) . . ?
C6 C2 C3 117.8(9) . . ?
C6 C2 C1 120.0(8) . . ?
C3 C2 C1 122.2(8) . . ?
C4 C3 C2 119.0(10) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
N1 C4 C3 123.6(10) . . ?
N1 C4 H4A 118.2 . . ?
C3 C4 H4A 118.2 . . ?
N1 C5 C6 123.0(10) . . ?
N1 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C2 119.5(10) . . ?
C5 C6 H6A 120.2 . . ?
C2 C6 H6A 120.2 . . ?
O3 C7 O4 120.2(8) . . ?
O3 C7 C8 120.3(8) . . ?
O4 C7 C8 119.3(7) . . ?
O3 C7 Yb1 60.6(4) . . ?
O4 C7 Yb1 62.1(4) . . ?
C8 C7 Yb1 158.6(6) . . ?
C13 C8 C9 120.9(9) . . ?
C13 C8 C7 122.8(8) . . ?
C9 C8 C7 115.6(9) . . ?
C10 C9 C8 118.5(10) . . ?
C10 C9 H9A 120.8 . . ?
C8 C9 H9A 120.8 . . ?
C11 C10 C9 120.0(11) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 121.2(11) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C13 121.6(11) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C12 C13 C8 117.7(10) . . ?
C12 C13 C14 120.3(9) . . ?
C8 C13 C14 122.0(8) . . ?
C15 C14 C19 118.7(10) . . ?
C15 C14 C13 121.3(9) . . ?
C19 C14 C13 119.8(8) . . ?
C16 C15 C14 121.7(11) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 119.5(10) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 119.6(11) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 120.2(11) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C14 C19 C18 120.3(9) . . ?
C14 C19 C20 119.0(8) . . ?
C18 C19 C20 120.7(9) . . ?
O5 C20 O6 124.1(8) . . ?
O5 C20 C19 120.6(7) . . ?
O6 C20 C19 115.3(7) . . ?
C4 N1 C5 117.0(9) . . ?
C4 N1 Ag1 125.3(7) . . ?
C5 N1 Ag1 117.6(7) . . ?
C1 O1 Yb1 135.2(5) . . ?
Yb1 O1W H1WB 113.1 . . ?
Yb1 O1W H1WA 94.1 . . ?
H1WB O1W H1WA 112.8 . . ?
C1 O2 Yb1 139.2(6) . 2_666 ?
H2WA O2W H2WB 114.1 . . ?
C7 O3 Yb1 92.9(5) . . ?
H3WA O3W H3WB 108.9 . . ?
C7 O4 Yb1 144.9(5) . 2_666 ?
C7 O4 Yb1 91.3(5) . . ?
Yb1 O4 Yb1 104.5(2) 2_666 . ?
C20 O5 Yb1 132.7(5) . 1_655 ?
C20 O6 Yb1 127.0(5) . 2_666 ?
O7 N2 O9 118.6(19) . . ?
O7 N2 O8 121.8(18) . . ?
O9 N2 O8 119.6(17) . . ?
N2 O7 O9 104.4(19) . 2_765 ?
N2 O9 O7 116.4(18) . 2_765 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         3.733
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.218
