#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:11:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179618 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/82/4508255.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4508255
loop_
_publ_author_name
'Chen, Rui-Ling'
'Chen, Xue-Yun'
'Zheng, Sheng-Run'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 Construction of Ag(I)--Ln(III) Heterometallic Coordination Polymers Based
 on Binuclear Ag2(DSPT)2(H2DSPT =
 4′-(2,4-Disulfophenyl)-2,2′:6′2″-terpyridine)
 Rings and Ln(III) Dimeric Molecular Building Blocks
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4428
_journal_paper_doi               10.1021/cg400926q
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C29 H23 Ag Er N3 O13 S2'
_chemical_formula_weight         960.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.3950(10)
_cell_angle_beta                 99.6150(10)
_cell_angle_gamma                105.2440(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8190(9)
_cell_length_b                   10.1316(10)
_cell_length_c                   18.4266(18)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.25
_cell_volume                     1559.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9237
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    3.507
_exptl_absorpt_correction_T_max  0.4511
_exptl_absorpt_correction_T_min  0.3732
_exptl_absorpt_correction_type   mulit-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         4.223
_refine_diff_density_min         -3.814
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0953P)²+0.1311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                5793
_reflns_number_total             6575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400926q_si_001.cif
_cod_data_source_block           AgEr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Er1 Er 0.18597(3) 0.38907(2) 0.520484(14) 0.01877(12) Uani 1 1 d .
Ag1 Ag -0.20634(9) 0.95535(8) 0.07521(4) 0.0525(2) Uani 1 1 d .
S1 S -0.3126(3) 0.6853(2) 0.17108(11) 0.0406(5) Uani 1 1 d .
S2 S -0.1262(2) 0.34230(15) 0.35824(8) 0.0219(3) Uani 1 1 d .
O1 O -0.3932(9) 0.6266(8) 0.0977(4) 0.065(2) Uani 1 1 d .
O2 O -0.2199(9) 0.8307(7) 0.1750(4) 0.0538(17) Uani 1 1 d .
O3 O -0.4137(8) 0.6643(7) 0.2261(3) 0.0476(15) Uani 1 1 d .
O4 O -0.2235(7) 0.2090(5) 0.3238(3) 0.0343(12) Uani 1 1 d .
O5 O 0.0265(6) 0.3376(5) 0.4016(3) 0.0277(10) Uani 1 1 d .
O6 O -0.2145(6) 0.4126(5) 0.4000(2) 0.0277(10) Uani 1 1 d .
O8 O 0.3438(6) 0.2880(5) 0.4544(3) 0.0317(11) Uani 1 1 d .
O7 O 0.1387(6) 0.1471(4) 0.4869(3) 0.0265(10) Uani 1 1 d .
O9 O 0.0606(5) -0.3594(5) 0.4567(2) 0.0242(9) Uani 1 1 d .
O10 O 0.2805(5) -0.4237(5) 0.4528(3) 0.0235(9) Uani 1 1 d .
N1 N -0.0419(10) 0.8703(8) -0.1247(4) 0.0447(17) Uani 1 1 d .
N2 N 0.1341(9) 0.8799(7) 0.0096(3) 0.0345(14) Uani 1 1 d .
N3 N 0.3948(9) 1.1023(7) 0.0359(4) 0.0387(15) Uani 1 1 d .
C1 C -0.1255(12) 0.8645(11) -0.1942(4) 0.052(2) Uani 1 1 d .
H1A H -0.0868 0.9310 -0.2248 0.062 Uiso 1 1 calc R
C2 C -0.2636(14) 0.7652(11) -0.2209(5) 0.055(2) Uani 1 1 d .
H2A H -0.3174 0.7651 -0.2689 0.066 Uiso 1 1 calc R
C3 C -0.3240(13) 0.6648(12) -0.1770(5) 0.058(3) Uani 1 1 d .
H3A H -0.4181 0.5963 -0.1948 0.070 Uiso 1 1 calc R
C4 C -0.2415(12) 0.6682(11) -0.1056(5) 0.051(2) Uani 1 1 d .
H4A H -0.2791 0.6027 -0.0742 0.061 Uiso 1 1 calc R
C5 C -0.0992(11) 0.7738(9) -0.0821(4) 0.0389(18) Uani 1 1 d .
C6 C -0.0053(10) 0.7844(8) -0.0053(4) 0.0355(16) Uani 1 1 d .
C7 C -0.0600(11) 0.6996(9) 0.0503(4) 0.0427(19) Uani 1 1 d .
H7A H -0.1575 0.6325 0.0403 0.051 Uiso 1 1 calc R
C8 C 0.0361(11) 0.7203(9) 0.1192(4) 0.0420(19) Uani 1 1 d .
C9 C 0.1796(11) 0.8175(9) 0.1322(4) 0.0391(18) Uani 1 1 d .
H9A H 0.2459 0.8302 0.1783 0.047 Uiso 1 1 calc R
C10 C 0.2267(10) 0.8982(9) 0.0760(4) 0.0372(17) Uani 1 1 d .
C11 C 0.3804(10) 1.0112(9) 0.0872(4) 0.0355(17) Uani 1 1 d .
C12 C 0.5025(13) 1.0209(12) 0.1470(5) 0.054(2) Uani 1 1 d .
H12A H 0.4920 0.9554 0.1810 0.065 Uiso 1 1 calc R
C13 C 0.6424(13) 1.1302(12) 0.1558(5) 0.053(2) Uani 1 1 d .
H13A H 0.7262 1.1388 0.1953 0.064 Uiso 1 1 calc R
C14 C 0.6507(12) 1.2248(10) 0.1033(5) 0.052(2) Uani 1 1 d .
H14A H 0.7406 1.2994 0.1074 0.063 Uiso 1 1 calc R
C15 C 0.5240(12) 1.2072(10) 0.0449(5) 0.048(2) Uani 1 1 d .
H15A H 0.5302 1.2721 0.0105 0.058 Uiso 1 1 calc R
C16 C -0.0156(11) 0.6274(8) 0.1777(4) 0.0384(18) Uani 1 1 d .
C17 C -0.1618(10) 0.5976(8) 0.2004(4) 0.0340(16) Uani 1 1 d .
C18 C -0.1945(10) 0.5070(7) 0.2535(4) 0.0326(15) Uani 1 1 d .
H18A H -0.2950 0.4842 0.2665 0.039 Uiso 1 1 calc R
C19 C -0.0765(10) 0.4505(7) 0.2872(4) 0.0300(15) Uani 1 1 d .
C20 C 0.0714(11) 0.4809(9) 0.2696(4) 0.0413(19) Uani 1 1 d .
H20A H 0.1505 0.4450 0.2941 0.050 Uiso 1 1 calc R
C21 C 0.1015(11) 0.5682(10) 0.2132(5) 0.044(2) Uani 1 1 d .
H21A H 0.2009 0.5873 0.1990 0.053 Uiso 1 1 calc R
C43 C 0.2603(8) 0.1658(6) 0.4580(3) 0.0228(13) Uani 1 1 d .
C44 C 0.3128(8) 0.0475(6) 0.4307(4) 0.0229(13) Uani 1 1 d .
C45 C 0.2318(8) -0.0848(6) 0.4450(4) 0.0231(13) Uani 1 1 d .
H45A H 0.1456 -0.0974 0.4694 0.028 Uiso 1 1 calc R
C46 C 0.2811(8) -0.1971(6) 0.4225(3) 0.0218(12) Uani 1 1 d .
C47 C 0.4056(9) -0.1784(7) 0.3834(4) 0.0302(15) Uani 1 1 d .
H47A H 0.4369 -0.2541 0.3678 0.036 Uiso 1 1 calc R
C48 C 0.4833(10) -0.0492(8) 0.3673(5) 0.0366(17) Uani 1 1 d .
H48A H 0.5639 -0.0380 0.3394 0.044 Uiso 1 1 calc R
C49 C 0.4401(9) 0.0643(7) 0.3930(4) 0.0316(15) Uani 1 1 d .
H49A H 0.4968 0.1521 0.3851 0.038 Uiso 1 1 calc R
C50 C 0.2020(7) -0.3353(6) 0.4443(3) 0.0195(12) Uani 1 1 d .
O1W O 0.4549(5) 0.4819(5) 0.5823(3) 0.0280(10) Uani 1 1 d .
H1WA H 0.5056 0.5675 0.5889 0.042 Uiso 1 1 d R
H1WB H 0.5193 0.4379 0.5736 0.042 Uiso 1 1 d R
O2W O 0.2285(6) 0.2776(5) 0.6266(3) 0.0342(12) Uani 1 1 d .
H2WA H 0.2897 0.2817 0.6683 0.051 Uiso 1 1 d R
H2WB H 0.1318 0.2462 0.6345 0.051 Uiso 1 1 d R
O3W O 0.9148(9) -0.0156(7) 0.3553(5) 0.075(3) Uani 1 1 d .
H3WA H 0.8730 0.0429 0.3322 0.113 Uiso 1 1 d R
H3WB H 0.9686 0.0231 0.3953 0.113 Uiso 1 1 d R
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'
Er Er -0.2586 4.9576 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O9 Er1 O2W 84.94(18) 2_556 .
O9 Er1 O10 116.16(15) 2_556 1_565
O2W Er1 O10 147.37(18) . 1_565
O9 Er1 O5 77.12(17) 2_556 .
O2W Er1 O5 137.81(18) . .
O10 Er1 O5 73.81(17) 1_565 .
O9 Er1 O8 143.02(17) 2_556 .
O2W Er1 O8 95.59(19) . .
O10 Er1 O8 82.12(16) 1_565 .
O5 Er1 O8 78.07(17) . .
O9 Er1 O6 77.64(17) 2_556 2_566
O2W Er1 O6 86.91(17) . 2_566
O10 Er1 O6 74.81(16) 1_565 2_566
O5 Er1 O6 124.79(16) . 2_566
O8 Er1 O6 139.34(17) . 2_566
O9 Er1 O1W 138.93(17) 2_556 .
O2W Er1 O1W 71.00(17) . .
O10 Er1 O1W 77.17(16) 1_565 .
O5 Er1 O1W 141.95(17) . .
O8 Er1 O1W 74.01(17) . .
O6 Er1 O1W 68.53(17) 2_566 .
O9 Er1 O7 92.27(16) 2_556 .
O2W Er1 O7 70.57(17) . .
O10 Er1 O7 128.71(16) 1_565 .
O5 Er1 O7 72.34(16) . .
O8 Er1 O7 54.01(16) . .
O6 Er1 O7 156.17(16) 2_566 .
O1W Er1 O7 109.40(16) . .
O9 Er1 C43 118.09(18) 2_556 .
O2W Er1 C43 81.46(19) . .
O10 Er1 C43 106.60(17) 1_565 .
O5 Er1 C43 74.26(17) . .
O8 Er1 C43 27.30(18) . .
O6 Er1 C43 159.22(18) 2_566 .
O1W Er1 C43 91.32(17) . .
O7 Er1 C43 26.74(17) . .
O2 Ag1 N3 123.9(3) . 2_575
O2 Ag1 N2 165.7(3) . 2_575
N3 Ag1 N2 70.3(2) 2_575 2_575
O2 Ag1 N1 98.1(2) . 2_575
N3 Ag1 N1 138.0(2) 2_575 2_575
N2 Ag1 N1 67.7(2) 2_575 2_575
O1 S1 O3 114.3(5) . .
O1 S1 O2 114.2(4) . .
O3 S1 O2 111.1(4) . .
O1 S1 C17 107.4(4) . .
O3 S1 C17 105.2(3) . .
O2 S1 C17 103.6(4) . .
O4 S2 O5 113.1(3) . .
O4 S2 O6 112.3(3) . .
O5 S2 O6 112.5(3) . .
O4 S2 C19 108.3(3) . .
O5 S2 C19 105.5(3) . .
O6 S2 C19 104.4(3) . .
S1 O2 Ag1 123.8(4) . .
S2 O5 Er1 143.4(3) . .
S2 O6 Er1 143.0(3) . 2_566
C43 O8 Er1 93.6(4) . .
C43 O7 Er1 92.9(4) . .
C50 O9 Er1 176.8(4) . 2_556
C50 O10 Er1 117.9(4) . 1_545
C1 N1 C5 117.6(9) . .
C1 N1 Ag1 123.7(6) . 2_575
C5 N1 Ag1 118.7(6) . 2_575
C10 N2 C6 121.2(6) . .
C10 N2 Ag1 117.6(6) . 2_575
C6 N2 Ag1 120.6(5) . 2_575
C15 N3 C11 119.3(7) . .
C15 N3 Ag1 122.8(5) . 2_575
C11 N3 Ag1 117.1(6) . 2_575
N1 C1 C2 122.7(9) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C3 C2 C1 120.1(9) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 118.6(10) . .
C2 C3 H3A 120.7 . .
C4 C3 H3A 120.7 . .
C3 C4 C5 117.9(9) . .
C3 C4 H4A 121.0 . .
C5 C4 H4A 121.0 . .
N1 C5 C4 123.2(8) . .
N1 C5 C6 116.2(8) . .
C4 C5 C6 120.7(8) . .
N2 C6 C7 120.4(7) . .
N2 C6 C5 116.2(7) . .
C7 C6 C5 123.3(8) . .
C8 C7 C6 118.0(9) . .
C8 C7 H7A 121.0 . .
C6 C7 H7A 121.0 . .
C7 C8 C9 120.0(7) . .
C7 C8 C16 118.9(9) . .
C9 C8 C16 121.0(8) . .
C8 C9 C10 119.6(8) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
N2 C10 C9 120.8(8) . .
N2 C10 C11 116.6(7) . .
C9 C10 C11 122.6(7) . .
N3 C11 C12 121.3(9) . .
N3 C11 C10 116.8(7) . .
C12 C11 C10 121.9(8) . .
C11 C12 C13 119.6(9) . .
C11 C12 H12A 120.2 . .
C13 C12 H12A 120.2 . .
C14 C13 C12 117.5(9) . .
C14 C13 H13A 121.3 . .
C12 C13 H13A 121.3 . .
C13 C14 C15 119.4(10) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
N3 C15 C14 122.8(9) . .
N3 C15 H15A 118.6 . .
C14 C15 H15A 118.6 . .
C17 C16 C21 117.9(7) . .
C17 C16 C8 127.1(7) . .
C21 C16 C8 115.0(8) . .
C16 C17 C18 120.9(7) . .
C16 C17 S1 123.2(6) . .
C18 C17 S1 115.5(6) . .
C19 C18 C17 119.6(8) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
C18 C19 C20 122.0(7) . .
C18 C19 S2 116.4(6) . .
C20 C19 S2 121.5(6) . .
C21 C20 C19 118.1(8) . .
C21 C20 H20A 121.0 . .
C19 C20 H20A 121.0 . .
C20 C21 C16 121.4(8) . .
C20 C21 H21A 119.3 . .
C16 C21 H21A 119.3 . .
O7 C43 O8 119.3(6) . .
O7 C43 C44 121.0(6) . .
O8 C43 C44 119.6(6) . .
O7 C43 Er1 60.3(3) . .
O8 C43 Er1 59.1(3) . .
C44 C43 Er1 174.5(4) . .
C45 C44 C49 119.4(6) . .
C45 C44 C43 118.1(6) . .
C49 C44 C43 122.5(6) . .
C44 C45 C46 119.7(6) . .
C44 C45 H45A 120.2 . .
C46 C45 H45A 120.2 . .
C47 C46 C45 120.0(6) . .
C47 C46 C50 121.5(6) . .
C45 C46 C50 118.5(6) . .
C48 C47 C46 120.8(6) . .
C48 C47 H47A 119.6 . .
C46 C47 H47A 119.6 . .
C49 C48 C47 119.4(7) . .
C49 C48 H48A 120.3 . .
C47 C48 H48A 120.3 . .
C48 C49 C44 120.6(6) . .
C48 C49 H49A 119.7 . .
C44 C49 H49A 119.7 . .
O9 C50 O10 121.6(5) . .
O9 C50 C46 119.3(5) . .
O10 C50 C46 119.0(5) . .
Er1 O1W H1WA 125.5 . .
Er1 O1W H1WB 115.7 . .
H1WA O1W H1WB 107.9 . .
Er1 O2W H2WA 144.8 . .
Er1 O2W H2WB 101.5 . .
H2WA O2W H2WB 105.7 . .
H3WA O3W H3WB 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O9 2.229(4) 2_556
Er1 O2W 2.324(5) .
Er1 O10 2.359(4) 1_565
Er1 O5 2.353(5) .
Er1 O8 2.383(5) .
Er1 O6 2.369(5) 2_566
Er1 O1W 2.376(5) .
Er1 O7 2.412(4) .
Er1 C43 2.772(6) .
Ag1 O2 2.275(6) .
Ag1 N3 2.356(7) 2_575
Ag1 N2 2.372(6) 2_575
Ag1 N1 2.431(8) 2_575
S1 O1 1.440(7) .
S1 O3 1.445(7) .
S1 O2 1.478(7) .
S1 C17 1.809(8) .
S2 O4 1.449(5) .
S2 O5 1.461(5) .
S2 O6 1.467(5) .
S2 C19 1.780(7) .
O6 Er1 2.369(5) 2_566
O8 C43 1.274(8) .
O7 C43 1.249(8) .
O9 C50 1.267(8) .
O9 Er1 2.229(4) 2_556
O10 C50 1.268(7) .
O10 Er1 2.359(4) 1_545
N1 C1 1.357(10) .
N1 C5 1.328(11) .
N1 Ag1 2.431(8) 2_575
N2 C10 1.328(10) .
N2 C6 1.327(11) .
N2 Ag1 2.372(6) 2_575
N3 C15 1.319(12) .
N3 C11 1.346(10) .
N3 Ag1 2.356(7) 2_575
C1 C2 1.361(15) .
C1 H1A 0.9300 .
C2 C3 1.379(15) .
C2 H2A 0.9300 .
C3 C4 1.387(13) .
C3 H3A 0.9300 .
C4 C5 1.407(13) .
C4 H4A 0.9300 .
C5 C6 1.499(11) .
C6 C7 1.429(11) .
C7 C8 1.378(12) .
C7 H7A 0.9300 .
C8 C9 1.361(13) .
C8 C16 1.511(10) .
C9 C10 1.397(10) .
C9 H9A 0.9300 .
C10 C11 1.504(12) .
C11 C12 1.386(12) .
C12 C13 1.405(15) .
C12 H12A 0.9300 .
C13 C14 1.386(14) .
C13 H13A 0.9300 .
C14 C15 1.385(13) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.383(12) .
C16 C21 1.409(12) .
C17 C18 1.383(10) .
C18 C19 1.387(10) .
C18 H18A 0.9300 .
C19 C20 1.356(12) .
C20 C21 1.407(11) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C43 C44 1.491(9) .
C44 C45 1.402(8) .
C44 C49 1.394(10) .
C45 C46 1.392(8) .
C45 H45A 0.9300 .
C46 C47 1.389(9) .
C46 C50 1.495(8) .
C47 C48 1.379(10) .
C47 H47A 0.9300 .
C48 C49 1.392(10) .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
O1W H1WA 0.8575 .
O1W H1WB 0.8400 .
O2W H2WA 0.8547 .
O2W H2WB 0.8671 .
O3W H3WA 0.8669 .
O3W H3WB 0.8272 .
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_4
O1 S1 O2 Ag1 1.0(7) . .
O3 S1 O2 Ag1 -130.1(4) . .
C17 S1 O2 Ag1 117.4(5) . .
N3 Ag1 O2 S1 20.4(6) 2_575 .
N2 Ag1 O2 S1 -159.6(7) 2_575 .
N1 Ag1 O2 S1 -157.9(5) 2_575 .
O4 S2 O5 Er1 -122.6(5) . .
O6 S2 O5 Er1 6.0(6) . .
C19 S2 O5 Er1 119.2(5) . .
O9 Er1 O5 S2 25.2(5) 2_556 .
O2W Er1 O5 S2 92.5(5) . .
O10 Er1 O5 S2 -97.2(5) 1_565 .
O8 Er1 O5 S2 177.6(5) . .
O6 Er1 O5 S2 -39.5(6) 2_566 .
O1W Er1 O5 S2 -139.0(4) . .
O7 Er1 O5 S2 121.9(5) . .
C43 Er1 O5 S2 149.7(5) . .
O4 S2 O6 Er1 174.9(4) . 2_566
O5 S2 O6 Er1 45.9(5) . 2_566
C19 S2 O6 Er1 -68.0(5) . 2_566
O9 Er1 O8 C43 -30.0(5) 2_556 .
O2W Er1 O8 C43 59.0(4) . .
O10 Er1 O8 C43 -153.8(4) 1_565 .
O5 Er1 O8 C43 -78.7(4) . .
O6 Er1 O8 C43 150.8(4) 2_566 .
O1W Er1 O8 C43 127.4(4) . .
O7 Er1 O8 C43 -2.0(4) . .
O9 Er1 O7 C43 165.7(4) 2_556 .
O2W Er1 O7 C43 -110.5(4) . .
O10 Er1 O7 C43 39.0(4) 1_565 .
O5 Er1 O7 C43 90.0(4) . .
O8 Er1 O7 C43 2.1(4) . .
O6 Er1 O7 C43 -130.5(5) 2_566 .
O1W Er1 O7 C43 -49.9(4) . .
C5 N1 C1 C2 0.3(14) . .
Ag1 N1 C1 C2 179.5(7) 2_575 .
N1 C1 C2 C3 -0.2(16) . .
C1 C2 C3 C4 0.3(15) . .
C2 C3 C4 C5 -0.6(15) . .
C1 N1 C5 C4 -0.6(13) . .
Ag1 N1 C5 C4 -179.8(7) 2_575 .
C1 N1 C5 C6 -179.1(8) . .
Ag1 N1 C5 C6 1.6(10) 2_575 .
C3 C4 C5 N1 0.7(14) . .
C3 C4 C5 C6 179.2(8) . .
C10 N2 C6 C7 0.7(12) . .
Ag1 N2 C6 C7 -169.9(6) 2_575 .
C10 N2 C6 C5 179.9(7) . .
Ag1 N2 C6 C5 9.3(9) 2_575 .
N1 C5 C6 N2 -7.1(11) . .
C4 C5 C6 N2 174.3(8) . .
N1 C5 C6 C7 172.1(8) . .
C4 C5 C6 C7 -6.5(13) . .
N2 C6 C7 C8 0.0(13) . .
C5 C6 C7 C8 -179.1(8) . .
C6 C7 C8 C9 -1.1(13) . .
C6 C7 C8 C16 -177.1(7) . .
C7 C8 C9 C10 1.6(13) . .
C16 C8 C9 C10 177.5(8) . .
C6 N2 C10 C9 -0.3(12) . .
Ag1 N2 C10 C9 170.6(6) 2_575 .
C6 N2 C10 C11 -178.8(7) . .
Ag1 N2 C10 C11 -7.9(9) 2_575 .
C8 C9 C10 N2 -0.9(13) . .
C8 C9 C10 C11 177.5(8) . .
C15 N3 C11 C12 -3.8(12) . .
Ag1 N3 C11 C12 166.2(7) 2_575 .
C15 N3 C11 C10 176.8(8) . .
Ag1 N3 C11 C10 -13.2(9) 2_575 .
N2 C10 C11 N3 14.2(11) . .
C9 C10 C11 N3 -164.3(8) . .
N2 C10 C11 C12 -165.2(8) . .
C9 C10 C11 C12 16.3(13) . .
N3 C11 C12 C13 2.0(14) . .
C10 C11 C12 C13 -178.6(8) . .
C11 C12 C13 C14 0.3(14) . .
C12 C13 C14 C15 -0.8(14) . .
C11 N3 C15 C14 3.3(13) . .
Ag1 N3 C15 C14 -166.1(7) 2_575 .
C13 C14 C15 N3 -1.0(14) . .
C7 C8 C16 C17 -52.2(13) . .
C9 C8 C16 C17 131.9(10) . .
C7 C8 C16 C21 129.2(9) . .
C9 C8 C16 C21 -46.7(12) . .
C21 C16 C17 C18 -3.3(12) . .
C8 C16 C17 C18 178.1(8) . .
C21 C16 C17 S1 170.1(6) . .
C8 C16 C17 S1 -8.5(13) . .
O1 S1 C17 C16 79.1(8) . .
O3 S1 C17 C16 -158.8(7) . .
O2 S1 C17 C16 -42.0(8) . .
O1 S1 C17 C18 -107.3(7) . .
O3 S1 C17 C18 14.9(7) . .
O2 S1 C17 C18 131.6(6) . .
C16 C17 C18 C19 3.2(12) . .
S1 C17 C18 C19 -170.6(6) . .
C17 C18 C19 C20 -0.2(12) . .
C17 C18 C19 S2 176.8(6) . .
O4 S2 C19 C18 78.8(6) . .
O5 S2 C19 C18 -159.9(5) . .
O6 S2 C19 C18 -41.1(6) . .
O4 S2 C19 C20 -104.3(7) . .
O5 S2 C19 C20 17.1(7) . .
O6 S2 C19 C20 135.9(7) . .
C18 C19 C20 C21 -2.6(13) . .
S2 C19 C20 C21 -179.4(7) . .
C19 C20 C21 C16 2.5(14) . .
C17 C16 C21 C20 0.4(14) . .
C8 C16 C21 C20 179.1(8) . .
Er1 O7 C43 O8 -3.6(6) . .
Er1 O7 C43 C44 173.8(5) . .
Er1 O8 C43 O7 3.6(6) . .
Er1 O8 C43 C44 -173.8(5) . .
O9 Er1 C43 O7 -16.3(4) 2_556 .
O2W Er1 C43 O7 63.3(4) . .
O10 Er1 C43 O7 -149.2(4) 1_565 .
O5 Er1 C43 O7 -81.9(4) . .
O8 Er1 C43 O7 -176.4(6) . .
O6 Er1 C43 O7 120.0(5) 2_566 .
O1W Er1 C43 O7 133.8(4) . .
O9 Er1 C43 O8 160.1(4) 2_556 .
O2W Er1 C43 O8 -120.4(4) . .
O10 Er1 C43 O8 27.2(4) 1_565 .
O5 Er1 C43 O8 94.5(4) . .
O6 Er1 C43 O8 -63.7(7) 2_566 .
O1W Er1 C43 O8 -49.8(4) . .
O7 Er1 C43 O8 176.4(6) . .
O9 Er1 C43 C44 -122(5) 2_556 .
O2W Er1 C43 C44 -43(5) . .
O10 Er1 C43 C44 105(5) 1_565 .
O5 Er1 C43 C44 172(5) . .
O8 Er1 C43 C44 78(5) . .
O6 Er1 C43 C44 14(5) 2_566 .
O1W Er1 C43 C44 28(5) . .
O7 Er1 C43 C44 -106(5) . .
O7 C43 C44 C45 -6.4(9) . .
O8 C43 C44 C45 171.0(6) . .
Er1 C43 C44 C45 96(5) . .
O7 C43 C44 C49 174.8(6) . .
O8 C43 C44 C49 -7.8(10) . .
Er1 C43 C44 C49 -82(5) . .
C49 C44 C45 C46 1.0(10) . .
C43 C44 C45 C46 -177.8(6) . .
C44 C45 C46 C47 -2.7(10) . .
C44 C45 C46 C50 174.7(6) . .
C45 C46 C47 C48 1.0(11) . .
C50 C46 C47 C48 -176.3(7) . .
C46 C47 C48 C49 2.4(12) . .
C47 C48 C49 C44 -4.1(12) . .
C45 C44 C49 C48 2.4(11) . .
C43 C44 C49 C48 -178.8(7) . .
Er1 O9 C50 O10 156(7) 2_556 .
Er1 O9 C50 C46 -21(8) 2_556 .
Er1 O10 C50 O9 -15.4(8) 1_545 .
Er1 O10 C50 C46 161.8(4) 1_545 .
C47 C46 C50 O9 -156.3(6) . .
C45 C46 C50 O9 26.3(9) . .
C47 C46 C50 O10 26.4(9) . .
C45 C46 C50 O10 -151.0(6) . .
