#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/55/2225553.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225553
loop_
_publ_author_name
'Khumalo, Nozipho M.'
'Meijboom, Reinout'
'Muller, Alfred'
'Omondi, Bernard'
_publ_section_title
;
 Di-μ-thiocyanato-bis[bis(tri-p-tolylphosphine)silver(I)]
 0.35-hydrate
;
_journal_coeditor_code           HG2658
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m451
_journal_page_last               m452
_journal_paper_doi               10.1107/S1600536810010032
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag2 (N C S)2 (C21 H21 P)4], 0.35H2 O'
_chemical_formula_moiety         'C86 H84 Ag2 N2 P4 S2, 0.35(H2 O)'
_chemical_formula_sum            'C86 H84 Ag2 N2 O0.35 P4 S2'
_chemical_formula_weight         1554.94
_chemical_name_systematic
;
Di-μ-thiocyanato-bis[bis(tri-p-tolylphosphine)silver(I)] 0.35-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.5750(10)
_cell_angle_beta                 110.0640(10)
_cell_angle_gamma                105.6150(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5470(6)
_cell_length_b                   13.5063(8)
_cell_length_c                   14.9779(8)
_cell_measurement_reflns_used    19388
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.46
_cell_volume                     1913.15(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), PLATON (Spek, 2009) and
DIAMOND
(Brandenburg & Putz, 2005)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23789
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.7584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             803.2
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+4.2409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                8868
_reflns_number_total             9487
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2658.cif
_cod_data_source_block           I
_cod_database_code               2225553
_cod_database_fobs_code          2225553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C 0.3928(2) 0.51437(16) 0.57467(14) 0.0177(4) Uani d U 1 . .
C C111 -0.0803(2) 0.40359(15) 0.16962(14) 0.0156(4) Uani d . 1 . .
C C112 -0.0451(2) 0.47931(16) 0.11306(15) 0.0195(4) Uani d . 1 . .
H H112 0.0384 0.4879 0.0993 0.023 Uiso calc R 1 . .
C C113 -0.1307(2) 0.54193(16) 0.07693(16) 0.0209(4) Uani d . 1 . .
H H113 -0.1054 0.5925 0.0383 0.025 Uiso calc R 1 . .
C C114 -0.2536(2) 0.53172(16) 0.09658(15) 0.0201(4) Uani d . 1 . .
C C115 -0.2896(2) 0.45523(18) 0.15105(15) 0.0218(4) Uani d . 1 . .
H H115 -0.3738 0.4462 0.164 0.026 Uiso calc R 1 . .
C C116 -0.2048(2) 0.39130(17) 0.18733(15) 0.0194(4) Uani d . 1 . .
H H116 -0.2319 0.3393 0.2242 0.023 Uiso calc R 1 . .
C C117 -0.3407(3) 0.60450(19) 0.06084(18) 0.0288(5) Uani d . 1 . .
H H11A -0.4174 0.5912 0.0858 0.043 Uiso calc R 1 . .
H H11B -0.3807 0.5932 -0.0094 0.043 Uiso calc R 1 . .
H H11C -0.2805 0.6764 0.0829 0.043 Uiso calc R 1 . .
C C121 0.0701(2) 0.26637(15) 0.13329(14) 0.0161(4) Uani d . 1 . .
C C122 -0.0348(2) 0.23392(16) 0.04197(14) 0.0186(4) Uani d . 1 . .
H H122 -0.1181 0.2548 0.0258 0.022 Uiso calc R 1 . .
C C123 -0.0171(2) 0.17082(17) -0.02548(15) 0.0223(4) Uani d . 1 . .
H H123 -0.0891 0.1491 -0.0873 0.027 Uiso calc R 1 . .
C C124 0.1038(2) 0.13926(16) -0.00379(15) 0.0219(4) Uani d . 1 . .
C C125 0.2092(2) 0.17344(17) 0.08672(16) 0.0230(4) Uani d . 1 . .
H H125 0.2933 0.1535 0.1023 0.028 Uiso calc R 1 . .
C C126 0.1929(2) 0.23641(17) 0.15464(15) 0.0203(4) Uani d . 1 . .
H H126 0.2659 0.2592 0.216 0.024 Uiso calc R 1 . .
C C127 0.1228(3) 0.06905(19) -0.07552(17) 0.0303(5) Uani d . 1 . .
H H12A 0.1933 0.1091 -0.0999 0.045 Uiso calc R 1 . .
H H12B 0.0325 0.0397 -0.1289 0.045 Uiso calc R 1 . .
H H12C 0.1548 0.0128 -0.0442 0.045 Uiso calc R 1 . .
C C131 -0.0335(2) 0.23911(15) 0.28655(14) 0.0156(4) Uani d . 1 . .
C C132 -0.1165(2) 0.14053(16) 0.23791(15) 0.0204(4) Uani d . 1 . .
H H132 -0.1356 0.1259 0.1714 0.024 Uiso calc R 1 . .
C C133 -0.1715(2) 0.06369(16) 0.28579(16) 0.0224(4) Uani d . 1 . .
H H133 -0.2278 -0.0028 0.2514 0.027 Uiso calc R 1 . .
C C134 -0.1454(2) 0.08243(16) 0.38360(16) 0.0203(4) Uani d . 1 . .
C C135 -0.0651(2) 0.18157(17) 0.43150(15) 0.0231(4) Uani d . 1 . .
H H135 -0.0486 0.1967 0.4976 0.028 Uiso calc R 1 . .
C C136 -0.0086(2) 0.25880(16) 0.38437(15) 0.0205(4) Uani d . 1 . .
H H136 0.0472 0.3254 0.4188 0.025 Uiso calc R 1 . .
C C137 -0.1997(3) -0.00233(18) 0.43636(18) 0.0270(5) Uani d . 1 . .
H H13A -0.294 -0.0456 0.3949 0.04 Uiso calc R 1 . .
H H13B -0.205 0.0286 0.4944 0.04 Uiso calc R 1 . .
H H13C -0.1354 -0.0451 0.4541 0.04 Uiso calc R 1 . .
C C211 0.4186(2) 0.74299(19) 0.44628(18) 0.0284(3) Uani d U 1 . .
C C212 0.5508(2) 0.72876(19) 0.48426(18) 0.0284(3) Uani d . 1 . .
H H212 0.5692 0.6724 0.4568 0.034 Uiso calc R 1 . .
C C213 0.6573(2) 0.79579(17) 0.56212(16) 0.0215(4) Uani d . 1 . .
H H213 0.7479 0.7852 0.5862 0.026 Uiso calc R 1 . .
C C214 0.6338(2) 0.87726(17) 0.60492(15) 0.0223(4) Uani d . 1 . .
C C215 0.4993(2) 0.88878(19) 0.56982(18) 0.0284(3) Uani d . 1 . .
H H215 0.4799 0.9429 0.5997 0.034 Uiso calc R 1 . .
C C216 0.3917(3) 0.82230(19) 0.49124(18) 0.0284(3) Uani d . 1 . .
H H216 0.3001 0.8313 0.4685 0.034 Uiso calc R 1 . .
C C217 0.7509(3) 0.95257(19) 0.68683(17) 0.0298(5) Uani d . 1 . .
H H21A 0.7794 1.0196 0.6646 0.045 Uiso calc R 1 . .
H H21B 0.832 0.9254 0.7101 0.045 Uiso calc R 1 . .
H H21C 0.7172 0.9616 0.739 0.045 Uiso calc R 1 . .
C C221 0.3423(2) 0.71958(16) 0.24398(15) 0.0178(4) Uani d . 1 . .
C C222 0.3987(2) 0.82711(16) 0.24913(16) 0.0221(4) Uani d . 1 . .
H H222 0.4115 0.8715 0.3038 0.026 Uiso calc R 1 . .
C C223 0.4360(2) 0.86902(17) 0.17507(18) 0.0254(4) Uani d . 1 . .
H H223 0.4738 0.9421 0.1797 0.03 Uiso calc R 1 . .
C C224 0.4194(2) 0.80636(18) 0.09378(17) 0.0233(4) Uani d . 1 . .
C C225 0.3644(2) 0.69922(17) 0.08922(16) 0.0210(4) Uani d . 1 . .
H H225 0.3523 0.6549 0.0347 0.025 Uiso calc R 1 . .
C C226 0.3273(2) 0.65665(16) 0.16311(15) 0.0182(4) Uani d . 1 . .
H H226 0.291 0.5835 0.1587 0.022 Uiso calc R 1 . .
C C227 0.4579(3) 0.8511(2) 0.0122(2) 0.0364(6) Uani d . 1 . .
H H22A 0.3754 0.8648 -0.0348 0.055 Uiso calc R 1 . .
H H22B 0.4882 0.8017 -0.0185 0.055 Uiso calc R 1 . .
H H22C 0.535 0.9161 0.037 0.055 Uiso calc R 1 . .
C C231 0.1245(2) 0.68002(15) 0.32687(14) 0.0171(4) Uani d . 1 . .
C C232 0.0794(2) 0.76033(17) 0.28263(16) 0.0210(4) Uani d . 1 . .
H H232 0.1369 0.8067 0.2555 0.025 Uiso calc R 1 . .
C C233 -0.0494(2) 0.77291(17) 0.27792(16) 0.0229(4) Uani d . 1 . .
H H233 -0.0778 0.8288 0.2485 0.028 Uiso calc R 1 . .
C C234 -0.1373(2) 0.70543(17) 0.31532(15) 0.0203(4) Uani d . 1 . .
C C235 -0.0920(2) 0.62480(17) 0.35919(16) 0.0223(4) Uani d . 1 . .
H H235 -0.1502 0.5777 0.3853 0.027 Uiso calc R 1 . .
C C236 0.0369(2) 0.61247(16) 0.36516(15) 0.0207(4) Uani d . 1 . .
H H236 0.066 0.5574 0.3957 0.025 Uiso calc R 1 . .
C C237 -0.2777(2) 0.7183(2) 0.30916(19) 0.0288(5) Uani d . 1 . .
H H23A -0.27 0.7475 0.3721 0.043 Uiso calc R 1 . .
H H23B -0.35 0.6506 0.2894 0.043 Uiso calc R 1 . .
H H23C -0.3044 0.7651 0.2621 0.043 Uiso calc R 1 . .
N N 0.3107(2) 0.47534(14) 0.49960(13) 0.0211(3) Uani d U 1 . .
S S 0.50745(5) 0.56667(5) 0.68345(4) 0.02352(11) Uani d U 1 . .
Ag Ag 0.270935(15) 0.468455(11) 0.334821(10) 0.01632(5) Uani d U 1 . .
P P1 0.05204(5) 0.34022(4) 0.22977(3) 0.01412(10) Uani d . 1 . .
P P2 0.29159(5) 0.65734(4) 0.33849(4) 0.01642(10) Uani d U 1 . .
O O 0.5565(9) 0.2031(7) 0.2512(6) 0.0211(3) Uani d P 0.176(4) . .
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 0 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N C S . . 178.0(2) y
C116 C111 C112 . . 118.43(18) ?
C116 C111 P1 . . 123.51(16) ?
C112 C111 P1 . . 117.43(15) ?
C113 C112 C111 . . 120.79(19) ?
C113 C112 H112 . . 119.6 ?
C111 C112 H112 . . 119.6 ?
C112 C113 C114 . . 121.0(2) ?
C112 C113 H113 . . 119.5 ?
C114 C113 H113 . . 119.5 ?
C115 C114 C113 . . 118.09(19) ?
C115 C114 C117 . . 122.0(2) ?
C113 C114 C117 . . 119.9(2) ?
C114 C115 C116 . . 121.5(2) ?
C114 C115 H115 . . 119.3 ?
C116 C115 H115 . . 119.3 ?
C115 C116 C111 . . 120.2(2) ?
C115 C116 H116 . . 119.9 ?
C111 C116 H116 . . 119.9 ?
C114 C117 H11A . . 109.5 ?
C114 C117 H11B . . 109.5 ?
H11A C117 H11B . . 109.5 ?
C114 C117 H11C . . 109.5 ?
H11A C117 H11C . . 109.5 ?
H11B C117 H11C . . 109.5 ?
C126 C121 C122 . . 118.87(18) ?
C126 C121 P1 . . 117.34(15) ?
C122 C121 P1 . . 123.70(15) ?
C123 C122 C121 . . 120.1(2) ?
C123 C122 H122 . . 120 ?
C121 C122 H122 . . 120 ?
C124 C123 C122 . . 121.2(2) ?
C124 C123 H123 . . 119.4 ?
C122 C123 H123 . . 119.4 ?
C123 C124 C125 . . 118.55(19) ?
C123 C124 C127 . . 121.7(2) ?
C125 C124 C127 . . 119.8(2) ?
C124 C125 C126 . . 120.8(2) ?
C124 C125 H125 . . 119.6 ?
C126 C125 H125 . . 119.6 ?
C125 C126 C121 . . 120.49(19) ?
C125 C126 H126 . . 119.8 ?
C121 C126 H126 . . 119.8 ?
C124 C127 H12A . . 109.5 ?
C124 C127 H12B . . 109.5 ?
H12A C127 H12B . . 109.5 ?
C124 C127 H12C . . 109.5 ?
H12A C127 H12C . . 109.5 ?
H12B C127 H12C . . 109.5 ?
C132 C131 C136 . . 118.36(19) ?
C132 C131 P1 . . 122.71(15) ?
C136 C131 P1 . . 118.84(15) ?
C133 C132 C131 . . 120.69(19) ?
C133 C132 H132 . . 119.7 ?
C131 C132 H132 . . 119.7 ?
C132 C133 C134 . . 121.21(19) ?
C132 C133 H133 . . 119.4 ?
C134 C133 H133 . . 119.4 ?
C133 C134 C135 . . 118.0(2) ?
C133 C134 C137 . . 121.1(2) ?
C135 C134 C137 . . 120.9(2) ?
C136 C135 C134 . . 121.3(2) ?
C136 C135 H135 . . 119.4 ?
C134 C135 H135 . . 119.4 ?
C135 C136 C131 . . 120.51(19) ?
C135 C136 H136 . . 119.7 ?
C131 C136 H136 . . 119.7 ?
C134 C137 H13A . . 109.5 ?
C134 C137 H13B . . 109.5 ?
H13A C137 H13B . . 109.5 ?
C134 C137 H13C . . 109.5 ?
H13A C137 H13C . . 109.5 ?
H13B C137 H13C . . 109.5 ?
C212 C211 C216 . . 118.4(2) ?
C212 C211 P2 . . 117.33(17) ?
C216 C211 P2 . . 124.24(18) ?
C211 C212 C213 . . 120.9(2) ?
C211 C212 H212 . . 119.5 ?
C213 C212 H212 . . 119.5 ?
C214 C213 C212 . . 121.2(2) ?
C214 C213 H213 . . 119.4 ?
C212 C213 H213 . . 119.4 ?
C213 C214 C215 . . 117.99(19) ?
C213 C214 C217 . . 121.2(2) ?
C215 C214 C217 . . 120.8(2) ?
C214 C215 C216 . . 121.3(2) ?
C214 C215 H215 . . 119.3 ?
C216 C215 H215 . . 119.3 ?
C211 C216 C215 . . 120.0(2) ?
C211 C216 H216 . . 120 ?
C215 C216 H216 . . 120 ?
C214 C217 H21A . . 109.5 ?
C214 C217 H21B . . 109.5 ?
H21A C217 H21B . . 109.5 ?
C214 C217 H21C . . 109.5 ?
H21A C217 H21C . . 109.5 ?
H21B C217 H21C . . 109.5 ?
C226 C221 C222 . . 118.1(2) ?
C226 C221 P2 . . 118.37(15) ?
C222 C221 P2 . . 123.54(16) ?
C223 C222 C221 . . 120.5(2) ?
C223 C222 H222 . . 119.8 ?
C221 C222 H222 . . 119.8 ?
C222 C223 C224 . . 121.5(2) ?
C222 C223 H223 . . 119.3 ?
C224 C223 H223 . . 119.3 ?
C223 C224 C225 . . 117.9(2) ?
C223 C224 C227 . . 122.0(2) ?
C225 C224 C227 . . 120.1(2) ?
C226 C225 C224 . . 121.0(2) ?
C226 C225 H225 . . 119.5 ?
C224 C225 H225 . . 119.5 ?
C225 C226 C221 . . 121.07(19) ?
C225 C226 H226 . . 119.5 ?
C221 C226 H226 . . 119.5 ?
C224 C227 H22A . . 109.5 ?
C224 C227 H22B . . 109.5 ?
H22A C227 H22B . . 109.5 ?
C224 C227 H22C . . 109.5 ?
H22A C227 H22C . . 109.5 ?
H22B C227 H22C . . 109.5 ?
C232 C231 C236 . . 118.39(19) ?
C232 C231 P2 . . 124.08(16) ?
C236 C231 P2 . . 117.53(16) ?
C233 C232 C231 . . 120.4(2) ?
C233 C232 H232 . . 119.8 ?
C231 C232 H232 . . 119.8 ?
C232 C233 C234 . . 121.4(2) ?
C232 C233 H233 . . 119.3 ?
C234 C233 H233 . . 119.3 ?
C233 C234 C235 . . 118.0(2) ?
C233 C234 C237 . . 121.4(2) ?
C235 C234 C237 . . 120.6(2) ?
C236 C235 C234 . . 120.9(2) ?
C236 C235 H235 . . 119.5 ?
C234 C235 H235 . . 119.5 ?
C235 C236 C231 . . 120.9(2) ?
C235 C236 H236 . . 119.6 ?
C231 C236 H236 . . 119.6 ?
C234 C237 H23A . . 109.5 ?
C234 C237 H23B . . 109.5 ?
H23A C237 H23B . . 109.5 ?
C234 C237 H23C . . 109.5 ?
H23A C237 H23C . . 109.5 ?
H23B C237 H23C . . 109.5 ?
C N Ag . . 142.81(16) y
C S Ag . 2_666 97.85(7) y
N Ag P1 . . 115.23(5) y
N Ag P2 . . 91.90(5) y
P1 Ag P2 . . 119.826(18) y
N Ag S . 2_666 105.61(5) y
P1 Ag S . 2_666 111.461(18) y
P2 Ag S . 2_666 110.655(19) y
C111 P1 C121 . . 104.99(9) ?
C111 P1 C131 . . 105.85(9) ?
C121 P1 C131 . . 102.91(9) ?
C111 P1 Ag . . 110.53(6) ?
C121 P1 Ag . . 114.81(7) ?
C131 P1 Ag . . 116.68(7) ?
C231 P2 C211 . . 103.99(10) ?
C231 P2 C221 . . 105.56(9) ?
C211 P2 C221 . . 102.21(11) ?
C231 P2 Ag . . 111.11(7) ?
C211 P2 Ag . . 117.23(8) ?
C221 P2 Ag . . 115.42(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C N . 1.160(3) y
C S . 1.656(2) y
C111 C116 . 1.395(3) ?
C111 C112 . 1.400(3) ?
C111 P1 . 1.820(2) ?
C112 C113 . 1.387(3) ?
C112 H112 . 0.95 ?
C113 C114 . 1.397(3) ?
C113 H113 . 0.95 ?
C114 C115 . 1.387(3) ?
C114 C117 . 1.508(3) ?
C115 C116 . 1.396(3) ?
C115 H115 . 0.95 ?
C116 H116 . 0.95 ?
C117 H11A . 0.98 ?
C117 H11B . 0.98 ?
C117 H11C . 0.98 ?
C121 C126 . 1.396(3) ?
C121 C122 . 1.398(3) ?
C121 P1 . 1.825(2) ?
C122 C123 . 1.396(3) ?
C122 H122 . 0.95 ?
C123 C124 . 1.389(3) ?
C123 H123 . 0.95 ?
C124 C125 . 1.393(3) ?
C124 C127 . 1.512(3) ?
C125 C126 . 1.393(3) ?
C125 H125 . 0.95 ?
C126 H126 . 0.95 ?
C127 H12A . 0.98 ?
C127 H12B . 0.98 ?
C127 H12C . 0.98 ?
C131 C132 . 1.397(3) ?
C131 C136 . 1.401(3) ?
C131 P1 . 1.825(2) ?
C132 C133 . 1.389(3) ?
C132 H132 . 0.95 ?
C133 C134 . 1.397(3) ?
C133 H133 . 0.95 ?
C134 C135 . 1.395(3) ?
C134 C137 . 1.507(3) ?
C135 C136 . 1.391(3) ?
C135 H135 . 0.95 ?
C136 H136 . 0.95 ?
C137 H13A . 0.98 ?
C137 H13B . 0.98 ?
C137 H13C . 0.98 ?
C211 C212 . 1.382(3) ?
C211 C216 . 1.392(3) ?
C211 P2 . 1.822(2) ?
C212 C213 . 1.392(3) ?
C212 H212 . 0.95 ?
C213 C214 . 1.379(3) ?
C213 H213 . 0.95 ?
C214 C215 . 1.387(3) ?
C214 C217 . 1.510(3) ?
C215 C216 . 1.399(3) ?
C215 H215 . 0.95 ?
C216 H216 . 0.95 ?
C217 H21A . 0.98 ?
C217 H21B . 0.98 ?
C217 H21C . 0.98 ?
C221 C226 . 1.398(3) ?
C221 C222 . 1.402(3) ?
C221 P2 . 1.827(2) ?
C222 C223 . 1.385(3) ?
C222 H222 . 0.95 ?
C223 C224 . 1.395(3) ?
C223 H223 . 0.95 ?
C224 C225 . 1.397(3) ?
C224 C227 . 1.507(3) ?
C225 C226 . 1.386(3) ?
C225 H225 . 0.95 ?
C226 H226 . 0.95 ?
C227 H22A . 0.98 ?
C227 H22B . 0.98 ?
C227 H22C . 0.98 ?
C231 C232 . 1.394(3) ?
C231 C236 . 1.398(3) ?
C231 P2 . 1.820(2) ?
C232 C233 . 1.392(3) ?
C232 H232 . 0.95 ?
C233 C234 . 1.391(3) ?
C233 H233 . 0.95 ?
C234 C235 . 1.397(3) ?
C234 C237 . 1.509(3) ?
C235 C236 . 1.386(3) ?
C235 H235 . 0.95 ?
C236 H236 . 0.95 ?
C237 H23A . 0.98 ?
C237 H23B . 0.98 ?
C237 H23C . 0.98 ?
N Ag . 2.3519(18) y
S Ag 2_666 2.6062(6) n
Ag P1 . 2.4516(5) y
Ag P2 . 2.4987(5) y
Ag S 2_666 2.6062(6) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C135 H135 Cg6 2_566 0.95 2.86 3.772(2) 161
C225 H225 Cg1 2_565 0.95 2.73 3.568(2) 147
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C116 C111 C112 C113 . . . . 1.2(3) ?
P1 C111 C112 C113 . . . . -170.13(16) ?
C111 C112 C113 C114 . . . . 0.5(3) ?
C112 C113 C114 C115 . . . . -1.7(3) ?
C112 C113 C114 C117 . . . . 176.8(2) ?
C113 C114 C115 C116 . . . . 1.4(3) ?
C117 C114 C115 C116 . . . . -177.1(2) ?
C114 C115 C116 C111 . . . . 0.3(3) ?
C112 C111 C116 C115 . . . . -1.5(3) ?
P1 C111 C116 C115 . . . . 169.17(16) ?
C126 C121 C122 C123 . . . . 1.3(3) ?
P1 C121 C122 C123 . . . . -175.01(16) ?
C121 C122 C123 C124 . . . . -0.1(3) ?
C122 C123 C124 C125 . . . . -1.1(3) ?
C122 C123 C124 C127 . . . . 178.7(2) ?
C123 C124 C125 C126 . . . . 1.1(3) ?
C127 C124 C125 C126 . . . . -178.7(2) ?
C124 C125 C126 C121 . . . . 0.1(3) ?
C122 C121 C126 C125 . . . . -1.4(3) ?
P1 C121 C126 C125 . . . . 175.23(17) ?
C136 C131 C132 C133 . . . . -0.8(3) ?
P1 C131 C132 C133 . . . . 175.47(17) ?
C131 C132 C133 C134 . . . . -0.1(3) ?
C132 C133 C134 C135 . . . . 1.4(3) ?
C132 C133 C134 C137 . . . . -177.3(2) ?
C133 C134 C135 C136 . . . . -2.0(3) ?
C137 C134 C135 C136 . . . . 176.7(2) ?
C134 C135 C136 C131 . . . . 1.1(3) ?
C132 C131 C136 C135 . . . . 0.3(3) ?
P1 C131 C136 C135 . . . . -176.14(17) ?
C216 C211 C212 C213 . . . . -3.8(4) ?
P2 C211 C212 C213 . . . . 175.1(2) ?
C211 C212 C213 C214 . . . . 1.2(4) ?
C212 C213 C214 C215 . . . . 1.8(4) ?
C212 C213 C214 C217 . . . . -177.5(2) ?
C213 C214 C215 C216 . . . . -2.2(4) ?
C217 C214 C215 C216 . . . . 177.1(2) ?
C212 C211 C216 C215 . . . . 3.4(4) ?
P2 C211 C216 C215 . . . . -175.4(2) ?
C214 C215 C216 C211 . . . . -0.4(4) ?
C226 C221 C222 C223 . . . . 1.0(3) ?
P2 C221 C222 C223 . . . . 179.46(17) ?
C221 C222 C223 C224 . . . . -0.2(3) ?
C222 C223 C224 C225 . . . . -0.4(3) ?
C222 C223 C224 C227 . . . . 179.2(2) ?
C223 C224 C225 C226 . . . . 0.1(3) ?
C227 C224 C225 C226 . . . . -179.4(2) ?
C224 C225 C226 C221 . . . . 0.7(3) ?
C222 C221 C226 C225 . . . . -1.2(3) ?
P2 C221 C226 C225 . . . . -179.76(16) ?
C236 C231 C232 C233 . . . . 0.6(3) ?
P2 C231 C232 C233 . . . . -179.18(16) ?
C231 C232 C233 C234 . . . . -1.1(3) ?
C232 C233 C234 C235 . . . . 0.8(3) ?
C232 C233 C234 C237 . . . . -179.3(2) ?
C233 C234 C235 C236 . . . . 0.0(3) ?
C237 C234 C235 C236 . . . . -180.0(2) ?
C234 C235 C236 C231 . . . . -0.4(3) ?
C232 C231 C236 C235 . . . . 0.1(3) ?
P2 C231 C236 C235 . . . . 179.95(16) ?
C N Ag P1 . . . . 175.2(3) ?
C N Ag P2 . . . . -60.3(3) ?
C N Ag S . . . 2_666 51.7(3) y
C116 C111 P1 C121 . . . . 122.96(17) ?
C112 C111 P1 C121 . . . . -66.24(17) ?
C116 C111 P1 C131 . . . . 14.51(19) ?
C112 C111 P1 C131 . . . . -174.69(15) ?
C116 C111 P1 Ag . . . . -112.70(16) ?
C112 C111 P1 Ag . . . . 58.10(16) ?
C126 C121 P1 C111 . . . . 160.41(16) ?
C122 C121 P1 C111 . . . . -23.2(2) ?
C126 C121 P1 C131 . . . . -89.01(17) ?
C122 C121 P1 C131 . . . . 87.39(19) ?
C126 C121 P1 Ag . . . . 38.83(18) ?
C122 C121 P1 Ag . . . . -144.77(16) ?
C132 C131 P1 C111 . . . . 84.96(19) ?
C136 C131 P1 C111 . . . . -98.78(17) ?
C132 C131 P1 C121 . . . . -25.0(2) ?
C136 C131 P1 C121 . . . . 151.28(17) ?
C132 C131 P1 Ag . . . . -151.62(15) ?
C136 C131 P1 Ag . . . . 24.63(19) ?
N Ag P1 C111 . . . . 104.30(9) ?
P2 Ag P1 C111 . . . . -3.90(7) ?
S Ag P1 C111 2_666 . . . -135.37(7) ?
N Ag P1 C121 . . . . -137.18(9) ?
P2 Ag P1 C121 . . . . 114.62(7) ?
S Ag P1 C121 2_666 . . . -16.86(8) ?
N Ag P1 C131 . . . . -16.66(9) ?
P2 Ag P1 C131 . . . . -124.87(7) ?
S Ag P1 C131 2_666 . . . 103.66(7) ?
C232 C231 P2 C211 . . . . 84.7(2) ?
C236 C231 P2 C211 . . . . -95.14(18) ?
C232 C231 P2 C221 . . . . -22.5(2) ?
C236 C231 P2 C221 . . . . 157.67(16) ?
C232 C231 P2 Ag . . . . -148.33(16) ?
C236 C231 P2 Ag . . . . 31.86(17) ?
C212 C211 P2 C231 . . . . 167.9(2) ?
C216 C211 P2 C231 . . . . -13.3(3) ?
C212 C211 P2 C221 . . . . -82.4(2) ?
C216 C211 P2 C221 . . . . 96.4(3) ?
C212 C211 P2 Ag . . . . 44.8(3) ?
C216 C211 P2 Ag . . . . -136.4(2) ?
C226 C221 P2 C231 . . . . -105.37(17) ?
C222 C221 P2 C231 . . . . 76.19(19) ?
C226 C221 P2 C211 . . . . 146.15(17) ?
C222 C221 P2 C211 . . . . -32.3(2) ?
C226 C221 P2 Ag . . . . 17.74(18) ?
C222 C221 P2 Ag . . . . -160.69(16) ?
N Ag P2 C231 . . . . -84.01(8) ?
P1 Ag P2 C231 . . . . 36.69(7) ?
S Ag P2 C231 2_666 . . . 168.51(7) ?
N Ag P2 C211 . . . . 35.34(11) ?
P1 Ag P2 C211 . . . . 156.04(10) ?
S Ag P2 C211 2_666 . . . -72.14(10) ?
N Ag P2 C221 . . . . 155.87(9) ?
P1 Ag P2 C221 . . . . -83.43(7) ?
S Ag P2 C221 2_666 . . . 48.39(7) ?
