#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:03:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178632 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/43/4074324.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_4074324
loop_
_publ_author_name
'Moore, Lucas R.'
'Cooks, Sheritta M.'
'Anderson, Matthew S.'
'Schanz, Hans-Jörg'
'Griffin, Scott T.'
'Rogers, Robin D.'
'Kirk, Marion C.'
'Shaughnessy, Kevin H.'
_publ_section_title
;
 Synthesis and Characterization of Water-Soluble Silver and Palladium
 Imidazol-2-ylidene Complexes with Noncoordinating Anionic Substituents
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5151
_journal_paper_doi               10.1021/om060552b
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C40 H62 Ag N4 Na O8 S4, 2(C2 H6 O S)'
_chemical_formula_sum            'C44 H74 Ag N4 Na O10 S6'
_chemical_formula_weight         1142.29
_chemical_name_systematic
; 
Bis(1-(2,6-Diisopropylphenyl)-3-(3-sulfonatopropyl)imidazol-2-ylidene) =
silver sodium salt  
;
_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                104.3700(10)
_cell_angle_beta                 103.9960(10)
_cell_angle_gamma                98.9130(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5852(10)
_cell_length_b                   12.9823(10)
_cell_length_c                   18.9730(15)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_cell_volume                     2836.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28527
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Amber
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Petal
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     607
_refine_ls_number_reflns         13564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+4.2880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                11647
_reflns_number_total             13564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060552bsi20060623_083929.cif
_cod_data_source_block           KHS13
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Sphere' changed
to 'sphere' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074324
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.0000 0.5000 0.0000 0.02633(8) Uani 1 2 d S . .
Ag' Ag 0.5000 1.0000 -0.5000 0.02842(8) Uani 1 2 d S . .
Na1 Na 0.09896(11) 0.92060(11) -0.25710(7) 0.0414(3) Uani 1 1 d . . .
S1 S -0.09535(6) 0.87434(6) -0.15535(4) 0.03269(15) Uani 1 1 d . . .
S1' S 0.16658(6) 1.13734(6) -0.33989(4) 0.03583(16) Uani 1 1 d . . .
O1 O -0.0353(2) 0.9284(2) -0.19846(14) 0.0456(5) Uani 1 1 d . . .
O2 O -0.1570(2) 0.9441(2) -0.11749(15) 0.0471(6) Uani 1 1 d . . .
O3 O -0.1625(2) 0.76668(19) -0.19995(15) 0.0495(6) Uani 1 1 d . . .
O1' O 0.1224(3) 1.0548(2) -0.30874(17) 0.0589(7) Uani 1 1 d . . .
O2' O 0.0763(2) 1.1766(2) -0.38088(16) 0.0506(6) Uani 1 1 d . . .
O3' O 0.2563(2) 1.2235(2) -0.28413(15) 0.0555(7) Uani 1 1 d . . .
N1 N 0.0276(2) 0.74791(18) 0.08605(13) 0.0297(5) Uani 1 1 d . . .
N3 N -0.0404(2) 0.63887(18) 0.13994(13) 0.0291(5) Uani 1 1 d . . .
N1' N 0.23709(19) 0.9613(2) -0.57226(14) 0.0317(5) Uani 1 1 d . . .
N3' N 0.33630(19) 1.0396(2) -0.62920(14) 0.0324(5) Uani 1 1 d . . .
C2 C -0.0009(2) 0.6411(2) 0.07965(15) 0.0270(5) Uani 1 1 d . . .
C4 C -0.0366(3) 0.7433(2) 0.18300(18) 0.0392(7) Uani 1 1 d . . .
H4A H -0.0597 0.7626 0.2277 0.047 Uiso 1 1 calc R . .
C5 C 0.0063(3) 0.8117(2) 0.14893(18) 0.0380(6) Uani 1 1 d . . .
H5A H 0.0194 0.8891 0.1649 0.046 Uiso 1 1 calc R . .
C6 C 0.0679(2) 0.7902(2) 0.03003(16) 0.0317(6) Uani 1 1 d . . .
H6A H 0.1085 0.7397 0.0053 0.038 Uiso 1 1 calc R . .
H6B H 0.1211 0.8621 0.0561 0.038 Uiso 1 1 calc R . .
C7 C -0.0301(2) 0.8024(3) -0.03004(17) 0.0339(6) Uani 1 1 d . . .
H7A H -0.0783 0.7295 -0.0605 0.041 Uiso 1 1 calc R . .
H7B H -0.0762 0.8457 -0.0050 0.041 Uiso 1 1 calc R . .
C8 C 0.0138(2) 0.8591(2) -0.08181(17) 0.0320(6) Uani 1 1 d . . .
H8A H 0.0619 0.8165 -0.1051 0.038 Uiso 1 1 calc R . .
H8B H 0.0612 0.9322 -0.0508 0.038 Uiso 1 1 calc R . .
C9 C -0.0773(2) 0.5382(2) 0.15533(15) 0.0297(5) Uani 1 1 d . . .
C10 C -0.1867(2) 0.4772(2) 0.11656(17) 0.0347(6) Uani 1 1 d . . .
C11 C -0.2191(3) 0.3784(3) 0.1312(2) 0.0407(7) Uani 1 1 d . . .
H11A H -0.2934 0.3352 0.1065 0.049 Uiso 1 1 calc R . .
C12 C -0.1448(3) 0.3429(3) 0.1810(2) 0.0423(7) Uani 1 1 d . . .
H12A H -0.1686 0.2760 0.1906 0.051 Uiso 1 1 calc R . .
C13 C -0.0358(3) 0.4041(3) 0.21709(19) 0.0395(7) Uani 1 1 d . . .
H13A H 0.0150 0.3775 0.2502 0.047 Uiso 1 1 calc R . .
C14 C 0.0008(3) 0.5042(2) 0.20557(17) 0.0335(6) Uani 1 1 d . . .
C15 C 0.1201(3) 0.5717(3) 0.2461(2) 0.0438(7) Uani 1 1 d . . .
H15A H 0.1287 0.6368 0.2269 0.053 Uiso 1 1 calc R . .
C16 C 0.2050(4) 0.5108(4) 0.2265(5) 0.099(2) Uani 1 1 d . . .
H16A H 0.1896 0.4861 0.1711 0.148 Uiso 1 1 calc R . .
H16B H 0.2009 0.4474 0.2458 0.148 Uiso 1 1 calc R . .
H16C H 0.2803 0.5588 0.2496 0.148 Uiso 1 1 calc R . .
C17 C 0.1365(6) 0.6145(6) 0.3310(3) 0.105(2) Uani 1 1 d . . .
H17A H 0.0755 0.6499 0.3396 0.157 Uiso 1 1 calc R . .
H17B H 0.2088 0.6676 0.3553 0.157 Uiso 1 1 calc R . .
H17C H 0.1358 0.5536 0.3529 0.157 Uiso 1 1 calc R . .
C18 C -0.2685(3) 0.5156(3) 0.0616(2) 0.0436(7) Uani 1 1 d . . .
H18A H -0.2248 0.5785 0.0513 0.052 Uiso 1 1 calc R . .
C19 C -0.3243(4) 0.4263(4) -0.0147(2) 0.0664(11) Uani 1 1 d . . .
H19A H -0.2661 0.4006 -0.0359 0.100 Uiso 1 1 calc R . .
H19B H -0.3712 0.4561 -0.0502 0.100 Uiso 1 1 calc R . .
H19C H -0.3712 0.3650 -0.0068 0.100 Uiso 1 1 calc R . .
C20 C -0.3571(3) 0.5570(4) 0.0974(3) 0.0582(10) Uani 1 1 d . . .
H20A H -0.3193 0.6141 0.1459 0.087 Uiso 1 1 calc R . .
H20B H -0.4032 0.4963 0.1065 0.087 Uiso 1 1 calc R . .
H20C H -0.4053 0.5871 0.0628 0.087 Uiso 1 1 calc R . .
C2' C 0.3447(2) 0.9968(2) -0.57070(16) 0.0289(5) Uani 1 1 d . . .
C4' C 0.2245(2) 1.0303(3) -0.66704(19) 0.0410(7) Uani 1 1 d . . .
H4B H 0.1972 1.0539 -0.7101 0.049 Uiso 1 1 calc R . .
C5' C 0.1625(2) 0.9814(3) -0.63099(19) 0.0401(7) Uani 1 1 d . . .
H5B H 0.0828 0.9639 -0.6435 0.048 Uiso 1 1 calc R . .
C6' C 0.2032(3) 0.9052(3) -0.51990(19) 0.0379(6) Uani 1 1 d . . .
H6C H 0.2704 0.8881 -0.4896 0.046 Uiso 1 1 calc R . .
H6D H 0.1493 0.8351 -0.5503 0.046 Uiso 1 1 calc R . .
C7' C 0.1494(3) 0.9705(3) -0.46554(19) 0.0416(7) Uani 1 1 d . . .
H7C H 0.0852 0.9919 -0.4956 0.050 Uiso 1 1 calc R . .
H7D H 0.1194 0.9231 -0.4379 0.050 Uiso 1 1 calc R . .
C8' C 0.2297(2) 1.0724(3) -0.40807(18) 0.0355(6) Uani 1 1 d . . .
H8C H 0.2530 1.1241 -0.4350 0.043 Uiso 1 1 calc R . .
H8D H 0.2978 1.0526 -0.3815 0.043 Uiso 1 1 calc R . .
C9' C 0.4355(2) 1.0775(2) -0.64976(16) 0.0328(6) Uani 1 1 d . . .
C10' C 0.4976(3) 1.1844(3) -0.61340(19) 0.0401(7) Uani 1 1 d . . .
C11' C 0.5993(3) 1.2146(3) -0.6288(2) 0.0464(8) Uani 1 1 d . . .
H11B H 0.6441 1.2867 -0.6046 0.056 Uiso 1 1 calc R . .
C12' C 0.6354(3) 1.1412(3) -0.6784(2) 0.0457(8) Uani 1 1 d . . .
H12B H 0.7047 1.1630 -0.6882 0.055 Uiso 1 1 calc R . .
C13' C 0.5714(3) 1.0358(3) -0.7141(2) 0.0426(7) Uani 1 1 d . . .
H13B H 0.5975 0.9860 -0.7480 0.051 Uiso 1 1 calc R . .
C14' C 0.4688(3) 1.0015(3) -0.70101(17) 0.0361(6) Uani 1 1 d . . .
C15' C 0.3989(3) 0.8852(3) -0.7414(2) 0.0459(8) Uani 1 1 d . . .
H15B H 0.3320 0.8766 -0.7219 0.055 Uiso 1 1 calc R . .
C16' C 0.4618(4) 0.8012(3) -0.7240(3) 0.0757(14) Uani 1 1 d . . .
H16D H 0.4144 0.7280 -0.7518 0.114 Uiso 1 1 calc R . .
H16E H 0.4816 0.8104 -0.6692 0.114 Uiso 1 1 calc R . .
H16F H 0.5306 0.8102 -0.7396 0.114 Uiso 1 1 calc R . .
C17' C 0.3550(5) 0.8683(4) -0.8270(3) 0.0776(14) Uani 1 1 d . . .
H17D H 0.3160 0.9258 -0.8357 0.116 Uiso 1 1 calc R . .
H17E H 0.3026 0.7968 -0.8515 0.116 Uiso 1 1 calc R . .
H17F H 0.4182 0.8715 -0.8486 0.116 Uiso 1 1 calc R . .
C18' C 0.4595(4) 1.2660(3) -0.5587(2) 0.0548(9) Uani 1 1 d . . .
H18B H 0.3930 1.2260 -0.5485 0.066 Uiso 1 1 calc R . .
C19' C 0.4218(5) 1.3527(4) -0.5950(4) 0.0781(15) Uani 1 1 d . . .
H19D H 0.3628 1.3169 -0.6433 0.117 Uiso 1 1 calc R . .
H19E H 0.4862 1.3943 -0.6044 0.117 Uiso 1 1 calc R . .
H19F H 0.3926 1.4024 -0.5605 0.117 Uiso 1 1 calc R . .
C20' C 0.5507(5) 1.3188(5) -0.4831(3) 0.0891(17) Uani 1 1 d . . .
H20D H 0.5740 1.2619 -0.4615 0.134 Uiso 1 1 calc R . .
H20E H 0.5214 1.3671 -0.4479 0.134 Uiso 1 1 calc R . .
H20F H 0.6156 1.3614 -0.4914 0.134 Uiso 1 1 calc R . .
S3 S 0.35014(8) 1.00244(8) -0.10907(5) 0.0502(2) Uani 1 1 d . . .
O4 O 0.2545(2) 0.9210(2) -0.16922(16) 0.0608(7) Uani 1 1 d . . .
C21 C 0.3096(5) 1.1286(4) -0.0970(3) 0.0831(16) Uani 1 1 d . . .
H21D H 0.3076 1.1523 -0.1424 0.125 Uiso 1 1 calc R . .
H21E H 0.3640 1.1835 -0.0524 0.125 Uiso 1 1 calc R . .
H21F H 0.2348 1.1200 -0.0894 0.125 Uiso 1 1 calc R . .
C22 C 0.3450(3) 0.9792(4) -0.0214(2) 0.0628(11) Uani 1 1 d . . .
H22D H 0.3683 0.9112 -0.0189 0.094 Uiso 1 1 calc R . .
H22E H 0.2680 0.9733 -0.0178 0.094 Uiso 1 1 calc R . .
H22F H 0.3958 1.0402 0.0209 0.094 Uiso 1 1 calc R . .
S4 S -0.00050(9) 0.66487(8) -0.39899(6) 0.0563(2) Uani 1 1 d . . .
O5 O 0.0798(3) 0.7647(3) -0.34590(18) 0.0690(8) Uani 1 1 d . . .
C23 C 0.0222(5) 0.6511(4) -0.4880(3) 0.0814(16) Uani 1 1 d . . .
H23D H 0.0955 0.6333 -0.4865 0.122 Uiso 1 1 calc R . .
H23E H 0.0211 0.7198 -0.5005 0.122 Uiso 1 1 calc R . .
H23F H -0.0372 0.5924 -0.5268 0.122 Uiso 1 1 calc R . .
C24 C -0.1314(5) 0.6984(7) -0.4171(5) 0.145(4) Uani 1 1 d . . .
H24D H -0.1562 0.7090 -0.3713 0.218 Uiso 1 1 calc R . .
H24E H -0.1861 0.6391 -0.4587 0.218 Uiso 1 1 calc R . .
H24F H -0.1253 0.7659 -0.4317 0.218 Uiso 1 1 calc R . .
S5 S 0.48175(11) 1.28885(12) -0.85798(8) 0.0828(4) Uani 1 1 d . . .
O6 O 0.5032(3) 1.2345(3) -0.92772(18) 0.0714(9) Uani 1 1 d . . .
C25 C 0.3575(8) 1.3275(8) -0.8819(7) 0.178(5) Uani 1 1 d . . .
H25A H 0.3669 1.3857 -0.9058 0.267 Uiso 1 1 calc R . .
H25B H 0.3350 1.3544 -0.8359 0.267 Uiso 1 1 calc R . .
H25C H 0.2993 1.2647 -0.9175 0.267 Uiso 1 1 calc R . .
C26 C 0.4287(5) 1.1899(6) -0.8196(4) 0.102(2) Uani 1 1 d . . .
H26A H 0.4887 1.1555 -0.7999 0.152 Uiso 1 1 calc R . .
H26B H 0.3674 1.1342 -0.8593 0.152 Uiso 1 1 calc R . .
H26C H 0.4002 1.2244 -0.7781 0.152 Uiso 1 1 calc R . .
S6A S -0.3000(2) 0.48127(16) -0.65758(12) 0.0629(6) Uani 0.50 1 d P A 1
S6B S -0.2829(3) 0.5889(3) -0.61794(17) 0.0870(8) Uani 0.50 1 d P A 2
O7 O -0.2696(4) 0.4962(3) -0.5763(2) 0.1108(17) Uani 1 1 d . . .
C27 C -0.3993(6) 0.5648(6) -0.6804(5) 0.112(2) Uani 1 1 d . . .
H27A H -0.4694 0.5378 -0.6701 0.168 Uiso 0.50 1 calc PR A 1
H27B H -0.4150 0.5608 -0.7343 0.168 Uiso 0.50 1 calc PR A 1
H27C H -0.3670 0.6408 -0.6490 0.168 Uiso 0.50 1 calc PR A 1
H27D H -0.4569 0.5824 -0.6556 0.168 Uiso 0.50 1 d PR A 2
H27E H -0.4206 0.4874 -0.7099 0.168 Uiso 0.50 1 d PR A 2
H27F H -0.3928 0.6098 -0.7144 0.168 Uiso 0.50 1 d PR A 2
C28 C -0.1949(6) 0.5490(5) -0.6811(3) 0.0858(17) Uani 1 1 d . . .
H28A H -0.1304 0.5152 -0.6728 0.129 Uiso 0.50 1 calc PR A 1
H28B H -0.1725 0.6254 -0.6493 0.129 Uiso 0.50 1 calc PR A 1
H28C H -0.2207 0.5459 -0.7348 0.129 Uiso 0.50 1 calc PR A 1
H28D H -0.1172 0.5595 -0.6501 0.129 Uiso 0.50 1 d PR A 2
H28E H -0.1967 0.5945 -0.7154 0.129 Uiso 0.50 1 d PR A 2
H28F H -0.2243 0.4721 -0.7110 0.129 Uiso 0.50 1 d PR A 2
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'
Na Na 0.0362 0.0249 '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'
Ag Ag -0.8971 1.1015 '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
C2 Ag C2 180.00(13) 2_565
C2' Ag' C2' 179.999(2) 2_674
O1' Na1 O5 107.57(13) .
O1' Na1 O1 112.50(11) .
O5 Na1 O1 116.48(12) .
O1' Na1 O4 113.12(12) .
O5 Na1 O4 100.90(13) .
O1 Na1 O4 105.83(12) .
O3 S1 O2 113.63(16) .
O3 S1 O1 112.79(16) .
O2 S1 O1 111.73(15) .
O3 S1 C8 107.80(14) .
O2 S1 C8 106.06(15) .
O1 S1 C8 104.04(14) .
O3' S1' O1' 113.06(18) .
O3' S1' O2' 113.66(17) .
O1' S1' O2' 110.72(17) .
O3' S1' C8' 105.20(15) .
O1' S1' C8' 106.94(16) .
O2' S1' C8' 106.68(15) .
S1 O1 Na1 143.99(15) .
S1' O1' Na1 165.2(2) .
C2 N1 C5 111.3(2) .
C2 N1 C6 124.0(2) .
C5 N1 C6 124.5(2) .
C2 N3 C4 111.3(2) .
C2 N3 C9 122.0(2) .
C4 N3 C9 126.7(2) .
C2' N1' C5' 111.2(2) .
C2' N1' C6' 124.6(2) .
C5' N1' C6' 124.1(2) .
C2' N3' C4' 110.9(2) .
C2' N3' C9' 120.5(2) .
C4' N3' C9' 128.3(3) .
N1 C2 N3 104.2(2) .
N1 C2 Ag 133.47(19) .
N3 C2 Ag 122.24(19) .
C5 C4 N3 106.2(3) .
C4 C5 N1 106.9(3) .
N1 C6 C7 110.6(2) .
C8 C7 C6 109.9(2) .
C7 C8 S1 113.1(2) .
C10 C9 C14 123.5(3) .
C10 C9 N3 118.4(3) .
C14 C9 N3 117.9(2) .
C9 C10 C11 117.1(3) .
C9 C10 C18 122.2(3) .
C11 C10 C18 120.7(3) .
C12 C11 C10 120.9(3) .
C11 C12 C13 120.6(3) .
C12 C13 C14 121.0(3) .
C13 C14 C9 116.8(3) .
C13 C14 C15 120.9(3) .
C9 C14 C15 122.3(3) .
C16 C15 C17 113.9(5) .
C16 C15 C14 111.6(3) .
C17 C15 C14 110.2(3) .
C10 C18 C19 111.9(3) .
C10 C18 C20 110.7(3) .
C19 C18 C20 111.2(3) .
N3' C2' N1' 104.6(2) .
N3' C2' Ag' 121.34(19) .
N1' C2' Ag' 134.1(2) .
C5' C4' N3' 106.7(3) .
C4' C5' N1' 106.7(2) .
N1' C6' C7' 114.3(3) .
C8' C7' C6' 113.7(2) .
C7' C8' S1' 111.6(2) .
C10' C9' C14' 123.3(3) .
C10' C9' N3' 119.0(3) .
C14' C9' N3' 117.5(3) .
C9' C10' C11' 117.3(3) .
C9' C10' C18' 122.5(3) .
C11' C10' C18' 120.1(3) .
C12' C11' C10' 120.9(3) .
C11' C12' C13' 120.4(3) .
C12' C13' C14' 121.1(3) .
C9' C14' C13' 117.0(3) .
C9' C14' C15' 122.7(3) .
C13' C14' C15' 120.3(3) .
C16' C15' C14' 112.3(3) .
C16' C15' C17' 112.2(4) .
C14' C15' C17' 110.2(3) .
C10' C18' C20' 111.7(4) .
C10' C18' C19' 110.1(4) .
C20' C18' C19' 111.0(4) .
O4 S3 C21 105.6(2) .
O4 S3 C22 106.50(19) .
C21 S3 C22 99.8(3) .
S3 O4 Na1 138.04(18) .
O5 S4 C24 105.8(3) .
O5 S4 C23 106.7(2) .
C24 S4 C23 99.7(4) .
S4 O5 Na1 144.8(2) .
O6 S5 C25 107.8(4) .
O6 S5 C26 108.7(3) .
C25 S5 C26 94.3(3) .
O7 S6A C28 110.8(3) .
O7 S6A C27 108.8(4) .
C28 S6A C27 96.4(3) .
C27 S6B O7 114.2(3) .
C27 S6B C28 99.0(4) .
O7 S6B C28 96.5(3) .
S6A O7 S6B 52.93(17) .
S6B C27 S6A 46.8(2) .
S6A C28 S6B 45.15(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag C2 2.069(3) 2_565
Ag C2 2.069(3) .
Ag' C2' 2.074(3) 2_674
Ag' C2' 2.074(3) .
Na1 O1' 2.216(3) .
Na1 O5 2.225(3) .
Na1 O1 2.238(3) .
Na1 O4 2.241(3) .
S1 O3 1.444(2) .
S1 O2 1.450(2) .
S1 O1 1.467(2) .
S1 C8 1.779(3) .
S1' O3' 1.445(3) .
S1' O1' 1.447(3) .
S1' O2' 1.451(3) .
S1' C8' 1.782(3) .
N1 C2 1.345(3) .
N1 C5 1.384(4) .
N1 C6 1.467(4) .
N3 C2 1.357(3) .
N3 C4 1.385(4) .
N3 C9 1.441(3) .
N1' C2' 1.352(3) .
N1' C5' 1.380(4) .
N1' C6' 1.472(4) .
N3' C2' 1.349(4) .
N3' C4' 1.387(4) .
N3' C9' 1.447(4) .
C4 C5 1.342(4) .
C6 C7 1.522(4) .
C7 C8 1.519(4) .
C9 C10 1.396(4) .
C9 C14 1.400(4) .
C10 C11 1.399(4) .
C10 C18 1.514(4) .
C11 C12 1.379(5) .
C12 C13 1.386(5) .
C13 C14 1.398(4) .
C14 C15 1.521(4) .
C15 C16 1.488(6) .
C15 C17 1.519(7) .
C18 C19 1.536(6) .
C18 C20 1.538(5) .
C4' C5' 1.341(5) .
C6' C7' 1.524(4) .
C7' C8' 1.515(4) .
C9' C10' 1.392(4) .
C9' C14' 1.394(4) .
C10' C11' 1.401(5) .
C10' C18' 1.510(5) .
C11' C12' 1.378(5) .
C12' C13' 1.383(5) .
C13' C14' 1.401(4) .
C14' C15' 1.525(5) .
C15' C16' 1.499(6) .
C15' C17' 1.531(6) .
C18' C20' 1.522(7) .
C18' C19' 1.536(6) .
S3 O4 1.487(3) .
S3 C21 1.768(5) .
S3 C22 1.777(4) .
S4 O5 1.473(3) .
S4 C24 1.744(6) .
S4 C23 1.751(5) .
S5 O6 1.445(4) .
S5 C25 1.708(8) .
S5 C26 1.749(6) .
S6A O7 1.451(4) .
S6A C28 1.686(6) .
S6A C27 1.821(8) .
S6B C27 1.576(9) .
S6B O7 1.603(5) .
S6B C28 1.854(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5A O1 0.95 2.26 3.207(4) 175.2 2_575
C12' H12B Na1 0.95 3.14 3.954(4) 144.5 2_674
C6 H6B O2 0.99 2.41 3.312(4) 150.4 2_575
C4' H4B O1 0.95 2.42 3.257(4) 147.2 2_574
C21 H21E O6 0.98 2.44 3.335(6) 151.3 1_556
C5' H5B O1' 0.95 2.47 3.408(4) 168.3 2_574
C22 H22F O6 0.98 2.50 3.381(6) 150.2 1_556
C28 H28B O2' 0.98 2.52 3.423(6) 152.6 2_574
C11 H11A O6 0.95 2.53 3.464(4) 166.2 1_446
C27 H27F O3' 0.98 2.56 3.349(7) 137.8 2_574
C26 H26B O2 0.98 2.57 3.360(7) 137.4 2_574
C28 H28E O3' 0.98 2.59 3.343(6) 133.9 2_574
C12' H12B O5 0.95 2.59 3.480(5) 155.9 2_674
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
C2 N1 C6 C7 90.5(3)
N1 C6 C7 C8 173.1(2)
C6 C7 C8 S1 178.7(2)
C2' N1' C6' C7' 112.9(3)
N1' C6' C7' C8' -66.7(4)
C6' C7' C8' S1' -173.8(2)
