#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018606.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_7018606
loop_
_publ_author_name
'Castiñeiras, Alfonso'
'Fernández-Hermida, Nuria'
'García-Santos, Isabel'
'Pérez-Lustres, José Luis'
'Rodríguez-González, Iria'
_publ_section_title
;
 Luminescent complexes of silver(i) with pyridylbis(3-hexamethyleneiminyl
 thiosemicarbazone): effect of the counterion on the nuclearity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3787
_journal_page_last               3796
_journal_paper_doi               10.1039/c2dt12204a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C98 H92 Ag2 N8 P4 S2, 2(C H4 O)'
_chemical_formula_sum            'C100 H100 Ag2 N8 O2 P4 S2'
_chemical_formula_weight         1849.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.298(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4497(13)
_cell_length_b                   21.1861(18)
_cell_length_c                   26.192(3)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.637
_cell_measurement_theta_min      2.5145
_cell_volume                     8761.2(14)
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.1573
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29885
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0613
_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)+(0.0306P)²+6.3529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                3512
_reflns_number_total             6293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12204a.txt
_cod_data_source_block           10gs02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               7018606
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'
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
Ag1 Ag 0.25837(4) 0.42340(3) 0.18110(3) 0.01587(18) Uani 1 1 d .
S1 S 0.25922(14) 0.35058(10) 0.26253(9) 0.0236(6) Uani 1 1 d .
P1 P 0.17024(13) 0.51668(10) 0.17528(9) 0.0190(6) Uani 1 1 d .
P2 P 0.24358(13) 0.34409(10) 0.11083(9) 0.0148(5) Uani 1 1 d .
N11 N 0.3766(4) 0.4814(3) 0.1402(3) 0.0175(17) Uani 1 1 d .
N12 N 0.3941(4) 0.4332(3) 0.2420(2) 0.0151(16) Uani 1 1 d .
N13 N 0.4175(4) 0.4048(3) 0.2909(3) 0.0157(17) Uani 1 1 d .
N14 N 0.3833(4) 0.3438(3) 0.3531(3) 0.0263(19) Uani 1 1 d .
C11 C 0.3654(5) 0.5136(4) 0.0949(3) 0.027(2) Uani 1 1 d .
H11 H 0.3235 0.5031 0.0684 0.033 Uiso 1 1 d R
C12 C 0.4162(5) 0.5635(4) 0.0880(3) 0.027(2) Uani 1 1 d .
H12 H 0.4068 0.5831 0.0582 0.033 Uiso 1 1 d R
C13 C 0.4834(5) 0.5796(4) 0.1308(3) 0.026(2) Uani 1 1 d .
H13 H 0.5161 0.6106 0.1287 0.031 Uiso 1 1 d R
C14 C 0.4974(5) 0.5460(4) 0.1774(3) 0.024(2) Uani 1 1 d .
H14 H 0.5400 0.5546 0.2041 0.029 Uiso 1 1 d R
C15 C 0.4426(5) 0.4982(4) 0.1808(3) 0.015(2) Uani 1 1 d .
C16 C 0.4565(4) 0.4627(3) 0.2317(3) 0.0133(19) Uani 1 1 d .
C17 C 0.3588(5) 0.3689(4) 0.3031(3) 0.019(2) Uani 1 1 d .
C18 C 0.4601(5) 0.3660(4) 0.3924(3) 0.034(3) Uani 1 1 d .
H18A H 0.4983 0.3762 0.3751 0.041 Uiso 1 1 d R
H18B H 0.4817 0.3341 0.4148 0.041 Uiso 1 1 d R
C19 C 0.4472(5) 0.4217(5) 0.4243(4) 0.048(3) Uani 1 1 d .
H19A H 0.4855 0.4195 0.4565 0.057 Uiso 1 1 d R
H19B H 0.4590 0.4567 0.4082 0.057 Uiso 1 1 d R
C20 C 0.3618(6) 0.4289(5) 0.4326(4) 0.051(3) Uani 1 1 d .
H20A H 0.3662 0.4582 0.4580 0.061 Uiso 1 1 d R
H20B H 0.3269 0.4445 0.4024 0.061 Uiso 1 1 d R
C21 C 0.3198(7) 0.3734(5) 0.4466(4) 0.060(4) Uani 1 1 d .
H21A H 0.2827 0.3863 0.4639 0.072 Uiso 1 1 d R
H21B H 0.3601 0.3508 0.4697 0.072 Uiso 1 1 d R
C22 C 0.2755(6) 0.3282(4) 0.4016(4) 0.042(3) Uani 1 1 d .
H22A H 0.2498 0.2973 0.4150 0.050 Uiso 1 1 d R
H22B H 0.2351 0.3502 0.3780 0.050 Uiso 1 1 d R
C23 C 0.3328(5) 0.2984(4) 0.3724(4) 0.032(2) Uani 1 1 d .
H23A H 0.3682 0.2720 0.3950 0.038 Uiso 1 1 d R
H23B H 0.3022 0.2754 0.3447 0.038 Uiso 1 1 d R
C31 C 0.1547(5) 0.5695(4) 0.1189(3) 0.020(2) Uani 1 1 d .
C32 C 0.2210(6) 0.6082(4) 0.1146(4) 0.034(3) Uani 1 1 d .
H32 H 0.2670 0.6090 0.1403 0.041 Uiso 1 1 d R
C33 C 0.2150(7) 0.6455(5) 0.0712(4) 0.046(3) Uani 1 1 d .
H33 H 0.2571 0.6689 0.0699 0.055 Uiso 1 1 d R
C34 C 0.1424(7) 0.6457(4) 0.0303(4) 0.041(3) Uani 1 1 d .
H34 H 0.1386 0.6695 0.0031 0.049 Uiso 1 1 d R
C35 C 0.0769(7) 0.6080(5) 0.0319(4) 0.051(3) Uani 1 1 d .
H35 H 0.0318 0.6073 0.0055 0.061 Uiso 1 1 d R
C36 C 0.0829(5) 0.5698(5) 0.0765(3) 0.035(3) Uani 1 1 d .
H36 H 0.0406 0.5465 0.0775 0.042 Uiso 1 1 d R
C41 C 0.2085(5) 0.5685(4) 0.2330(3) 0.017(2) Uani 1 1 d .
C42 C 0.2619(5) 0.5428(4) 0.2782(3) 0.019(2) Uani 1 1 d .
H42 H 0.2781 0.5043 0.2779 0.023 Uiso 1 1 d R
C43 C 0.2902(5) 0.5787(4) 0.3242(3) 0.021(2) Uani 1 1 d .
H43 H 0.3224 0.5616 0.3525 0.025 Uiso 1 1 d R
C44 C 0.2670(5) 0.6408(4) 0.3245(4) 0.027(2) Uani 1 1 d .
H44 H 0.2843 0.6627 0.3531 0.033 Uiso 1 1 d R
C45 C 0.2152(5) 0.6672(4) 0.2790(4) 0.028(2) Uani 1 1 d .
H45 H 0.2011 0.7063 0.2789 0.034 Uiso 1 1 d R
C46 C 0.1857(5) 0.6323(4) 0.2333(4) 0.025(2) Uani 1 1 d .
H46 H 0.1539 0.6496 0.2050 0.030 Uiso 1 1 d R
C51 C 0.0630(5) 0.4976(4) 0.1748(4) 0.022(2) Uani 1 1 d .
C52 C 0.0044(5) 0.5390(4) 0.1817(3) 0.025(2) Uani 1 1 d .
H52 H 0.0187 0.5781 0.1864 0.030 Uiso 1 1 d R
C53 C -0.0777(5) 0.5217(4) 0.1817(3) 0.025(2) Uani 1 1 d .
H53 H -0.1128 0.5498 0.1861 0.030 Uiso 1 1 d R
C54 C -0.1010(6) 0.4630(5) 0.1746(5) 0.071(4) Uani 1 1 d .
H54 H -0.1490 0.4505 0.1781 0.085 Uiso 1 1 d R
C55 C -0.0442(7) 0.4198(6) 0.1647(6) 0.099(4) Uani 1 1 d U
H55 H -0.0616 0.3826 0.1536 0.118 Uiso 1 1 d R
C56 C 0.0376(7) 0.4367(5) 0.1668(5) 0.085(4) Uani 1 1 d U
H56 H 0.0736 0.4079 0.1648 0.102 Uiso 1 1 d R
C61 C 0.2404(5) 0.3795(3) 0.0470(3) 0.0124(19) Uani 1 1 d .
C62 C 0.2998(5) 0.3702(4) 0.0198(3) 0.022(2) Uani 1 1 d .
H62 H 0.3405 0.3439 0.0320 0.026 Uiso 1 1 d R
C63 C 0.2961(5) 0.4027(4) -0.0263(3) 0.025(2) Uani 1 1 d .
H63 H 0.3337 0.3963 -0.0429 0.030 Uiso 1 1 d R
C64 C 0.2314(6) 0.4459(4) -0.0463(3) 0.029(2) Uani 1 1 d .
H64 H 0.2285 0.4653 -0.0756 0.035 Uiso 1 1 d R
C65 C 0.1723(5) 0.4568(4) -0.0196(3) 0.027(2) Uani 1 1 d .
H65 H 0.1326 0.4839 -0.0315 0.032 Uiso 1 1 d R
C66 C 0.1771(5) 0.4238(4) 0.0272(3) 0.023(2) Uani 1 1 d .
H66 H 0.1403 0.4306 0.0443 0.028 Uiso 1 1 d R
C71 C 0.3292(5) 0.2864(3) 0.1219(3) 0.0117(19) Uani 1 1 d U
C72 C 0.3994(5) 0.2952(4) 0.1648(3) 0.016(2) Uani 1 1 d .
H72 H 0.4005 0.3257 0.1867 0.019 Uiso 1 1 d R
C73 C 0.4680(5) 0.2542(4) 0.1730(4) 0.031(2) Uani 1 1 d .
H73 H 0.5120 0.2598 0.1996 0.037 Uiso 1 1 d R
C74 C 0.4665(5) 0.2054(4) 0.1387(3) 0.026(2) Uani 1 1 d .
H74 H 0.5093 0.1805 0.1435 0.031 Uiso 1 1 d R
C75 C 0.3953(5) 0.1953(4) 0.0968(3) 0.026(2) Uani 1 1 d .
H75 H 0.3943 0.1647 0.0751 0.031 Uiso 1 1 d R
C76 C 0.3264(5) 0.2347(4) 0.0882(3) 0.017(2) Uani 1 1 d .
H76 H 0.2817 0.2272 0.0625 0.021 Uiso 1 1 d R
C81 C 0.1456(5) 0.2971(3) 0.0953(3) 0.0103(19) Uani 1 1 d U
C82 C 0.1081(5) 0.2858(3) 0.1352(3) 0.020(2) Uani 1 1 d .
H82 H 0.1327 0.2984 0.1671 0.024 Uiso 1 1 d R
C83 C 0.0321(5) 0.2545(4) 0.1250(4) 0.027(2) Uani 1 1 d .
H83 H 0.0086 0.2484 0.1501 0.033 Uiso 1 1 d R
C84 C -0.0068(6) 0.2332(4) 0.0738(4) 0.028(2) Uani 1 1 d .
H84 H -0.0544 0.2136 0.0670 0.034 Uiso 1 1 d R
C85 C 0.0307(5) 0.2429(4) 0.0339(3) 0.029(2) Uani 1 1 d .
H85 H 0.0074 0.2283 0.0026 0.035 Uiso 1 1 d R
C86 C 0.1060(5) 0.2753(4) 0.0440(3) 0.022(2) Uani 1 1 d .
H86 H 0.1285 0.2827 0.0187 0.027 Uiso 1 1 d R
O1A O 0.0992(19) 0.2719(11) 0.2875(15) 0.112(13) Uani 0.69(5) 1 d P
H1A H 0.1429 0.2890 0.3049 0.169 Uiso 0.69(5) 1 d PR
O1B O 0.149(2) 0.245(2) 0.3188(12) 0.058(14) Uani 0.31(5) 1 d P
H1B H 0.1739 0.2265 0.3464 0.087 Uiso 0.31(5) 1 d PR
C2 C 0.1113(10) 0.2066(7) 0.2793(7) 0.111(6) Uani 1 1 d .
H2A H 0.1533 0.2031 0.2643 0.166 Uiso 1 1 d R
H2B H 0.0652 0.1878 0.2589 0.166 Uiso 1 1 d R
H2C H 0.1263 0.1883 0.3112 0.166 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
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
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
N12 Ag1 P1 113.93(16) . . y
N12 Ag1 P2 116.27(15) . . y
P1 Ag1 P2 125.31(8) . . y
N12 Ag1 S1 73.43(16) . . y
P1 Ag1 S1 113.28(8) . . y
P2 Ag1 S1 100.58(7) . . y
N12 Ag1 N11 65.6(2) . . ?
P1 Ag1 N11 94.98(14) . . ?
P2 Ag1 N11 86.90(14) . . ?
S1 Ag1 N11 137.09(15) . . ?
C17 S1 Ag1 99.0(3) . . ?
C51 P1 C31 102.6(4) . . ?
C51 P1 C41 104.4(4) . . ?
C31 P1 C41 103.9(4) . . ?
C51 P1 Ag1 112.5(3) . . ?
C31 P1 Ag1 119.8(3) . . ?
C41 P1 Ag1 112.0(3) . . ?
C61 P2 C71 104.1(3) . . ?
C61 P2 C81 102.9(4) . . ?
C71 P2 C81 105.2(3) . . ?
C61 P2 Ag1 112.2(3) . . ?
C71 P2 Ag1 115.4(3) . . ?
C81 P2 Ag1 115.6(2) . . ?
C11 N11 C15 116.6(7) . . ?
C11 N11 Ag1 129.5(6) . . ?
C15 N11 Ag1 108.3(5) . . ?
C16 N12 N13 112.1(6) . . ?
C16 N12 Ag1 123.9(5) . . ?
N13 N12 Ag1 123.9(5) . . ?
C17 N13 N12 116.2(7) . . ?
C17 N14 C23 123.2(8) . . ?
C17 N14 C18 120.9(7) . . ?
C23 N14 C18 115.7(7) . . ?
N11 C11 C12 124.6(8) . . ?
N11 C11 H11 117.5 . . ?
C12 C11 H11 117.9 . . ?
C13 C12 C11 117.2(8) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.6 . . ?
C14 C13 C12 119.3(8) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 119.4(8) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.5 . . ?
N11 C15 C14 123.0(8) . . ?
N11 C15 C16 117.5(7) . . ?
C14 C15 C16 119.5(8) . . ?
N12 C16 C16 122.9(8) . 2_655 ?
N12 C16 C15 120.0(7) . . ?
C16 C16 C15 117.1(7) 2_655 . ?
N13 C17 N14 114.3(8) . . ?
N13 C17 S1 127.2(7) . . ?
N14 C17 S1 118.5(6) . . ?
N14 C18 C19 114.7(7) . . ?
N14 C18 H18A 108.0 . . ?
C19 C18 H18A 108.8 . . ?
N14 C18 H18B 108.9 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 116.7(8) . . ?
C20 C19 H19A 108.1 . . ?
C18 C19 H19A 108.1 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 107.8 . . ?
H19A C19 H19B 107.2 . . ?
C21 C20 C19 119.1(9) . . ?
C21 C20 H20A 108.3 . . ?
C19 C20 H20A 107.2 . . ?
C21 C20 H20B 106.6 . . ?
C19 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C20 C21 C22 117.8(8) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 106.6 . . ?
C22 C21 H21B 106.6 . . ?
H21A C21 H21B 107.3 . . ?
C23 C22 C21 114.9(8) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 108.2 . . ?
C21 C22 H22B 107.7 . . ?
H22A C22 H22B 107.9 . . ?
N14 C23 C22 113.5(7) . . ?
N14 C23 H23A 108.3 . . ?
C22 C23 H23A 107.9 . . ?
N14 C23 H23B 109.0 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 107.7 . . ?
C36 C31 C32 116.6(8) . . ?
C36 C31 P1 123.6(7) . . ?
C32 C31 P1 119.6(7) . . ?
C33 C32 C31 122.1(9) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 119.9(10) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.4(10) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.8(10) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.2(9) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.3 . . ?
C42 C41 C46 118.9(8) . . ?
C42 C41 P1 117.6(6) . . ?
C46 C41 P1 123.5(7) . . ?
C41 C42 C43 120.6(8) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.5(8) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 121.1(8) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 119.6(9) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.3 . . ?
C52 C51 C56 116.0(8) . . ?
C52 C51 P1 125.8(7) . . ?
C56 C51 P1 118.2(7) . . ?
C51 C52 C53 123.7(8) . . ?
C51 C52 H52 117.8 . . ?
C53 C52 H52 118.5 . . ?
C54 C53 C52 119.8(9) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 118.2(10) . . ?
C53 C54 H54 121.4 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 121.6(12) . . ?
C56 C55 H55 118.6 . . ?
C54 C55 H55 119.4 . . ?
C51 C56 C55 120.5(11) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.6 . . ?
C62 C61 C66 118.1(7) . . ?
C62 C61 P2 125.2(6) . . ?
C66 C61 P2 116.4(6) . . ?
C61 C62 C63 121.3(8) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 120.0(8) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 119.9(8) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.5(8) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 121.2(8) . . ?
C61 C66 H66 118.9 . . ?
C65 C66 H66 120.0 . . ?
C72 C71 C76 119.5(7) . . ?
C72 C71 P2 118.0(6) . . ?
C76 C71 P2 122.4(6) . . ?
C71 C72 C73 119.8(7) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.5(9) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 119.7(8) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 120.9(8) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C71 119.5(8) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.5 . . ?
C82 C81 C86 119.0(7) . . ?
C82 C81 P2 118.5(6) . . ?
C86 C81 P2 122.3(6) . . ?
C83 C82 C81 120.9(8) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C82 C83 C84 119.4(8) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.3 . . ?
C85 C84 C83 120.3(8) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.1(8) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C81 120.1(8) . . ?
C85 C86 H86 120.2 . . ?
C81 C86 H86 119.7 . . ?
C2 O1A H1A 112.0 . . ?
H1A O1B H1B 137.4 . . ?
H1A O1B H2C 147.4 . . ?
H1B O1B H2C 75.1 . . ?
O1A C2 H2A 107.9 . . ?
O1A C2 H2B 113.1 . . ?
H2A C2 H2B 109.5 . . ?
O1A C2 H2C 107.3 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N12 2.360(6) . y
Ag1 P1 2.430(2) . y
Ag1 P2 2.453(2) . y
Ag1 S1 2.629(2) . y
Ag1 N11 2.757(6) . y
S1 C17 1.728(8) . ?
P1 C51 1.806(8) . ?
P1 C31 1.813(8) . ?
P1 C41 1.831(8) . ?
P2 C61 1.821(8) . ?
P2 C71 1.826(7) . ?
P2 C81 1.839(7) . ?
N11 C11 1.337(9) . ?
N11 C15 1.339(10) . ?
N12 C16 1.293(9) . ?
N12 N13 1.369(8) . ?
N13 C17 1.338(9) . ?
N14 C17 1.365(10) . ?
N14 C23 1.452(9) . ?
N14 C18 1.465(10) . ?
C11 C12 1.389(10) . ?
C11 H11 0.8600 . ?
C12 C13 1.379(11) . ?
C12 H12 0.8600 . ?
C13 C14 1.375(10) . ?
C13 H13 0.8600 . ?
C14 C15 1.375(10) . ?
C14 H14 0.8600 . ?
C15 C16 1.490(10) . ?
C16 C16 1.484(14) 2_655 ?
C18 C19 1.495(11) . ?
C18 H18A 0.9000 . ?
C18 H18B 0.9000 . ?
C19 C20 1.488(11) . ?
C19 H19A 0.9000 . ?
C19 H19B 0.9000 . ?
C20 C21 1.461(12) . ?
C20 H20A 0.9000 . ?
C20 H20B 0.9000 . ?
C21 C22 1.535(12) . ?
C21 H21A 0.9000 . ?
C21 H21B 0.9000 . ?
C22 C23 1.510(10) . ?
C22 H22A 0.9000 . ?
C22 H22B 0.9000 . ?
C23 H23A 0.9000 . ?
C23 H23B 0.9000 . ?
C31 C36 1.376(10) . ?
C31 C32 1.394(11) . ?
C32 C33 1.367(11) . ?
C32 H32 0.8600 . ?
C33 C34 1.362(12) . ?
C33 H33 0.8600 . ?
C34 C35 1.351(12) . ?
C34 H34 0.8600 . ?
C35 C36 1.403(12) . ?
C35 H35 0.8600 . ?
C36 H36 0.8600 . ?
C41 C42 1.374(10) . ?
C41 C46 1.403(10) . ?
C42 C43 1.389(10) . ?
C42 H42 0.8600 . ?
C43 C44 1.371(10) . ?
C43 H43 0.8600 . ?
C44 C45 1.374(11) . ?
C44 H44 0.8600 . ?
C45 C46 1.374(11) . ?
C45 H45 0.8600 . ?
C46 H46 0.8600 . ?
C51 C52 1.353(10) . ?
C51 C56 1.355(12) . ?
C52 C53 1.399(10) . ?
C52 H52 0.8600 . ?
C53 C54 1.301(11) . ?
C53 H53 0.8600 . ?
C54 C55 1.383(13) . ?
C54 H54 0.8600 . ?
C55 C56 1.380(13) . ?
C55 H55 0.8600 . ?
C56 H56 0.8600 . ?
C61 C62 1.374(10) . ?
C61 C66 1.390(10) . ?
C62 C63 1.376(10) . ?
C62 H62 0.8600 . ?
C63 C64 1.390(11) . ?
C63 H63 0.8600 . ?
C64 C65 1.367(10) . ?
C64 H64 0.8600 . ?
C65 C66 1.394(10) . ?
C65 H65 0.8600 . ?
C66 H66 0.8600 . ?
C71 C72 1.380(10) . ?
C71 C76 1.399(10) . ?
C72 C73 1.393(10) . ?
C72 H72 0.8600 . ?
C73 C74 1.366(10) . ?
C73 H73 0.8600 . ?
C74 C75 1.379(11) . ?
C74 H74 0.8600 . ?
C75 C76 1.375(10) . ?
C75 H75 0.8600 . ?
C76 H76 0.8600 . ?
C81 C82 1.376(10) . ?
C81 C86 1.397(10) . ?
C82 C83 1.374(10) . ?
C82 H82 0.8600 . ?
C83 C84 1.390(11) . ?
C83 H83 0.8600 . ?
C84 C85 1.367(11) . ?
C84 H84 0.8600 . ?
C85 C86 1.376(10) . ?
C85 H85 0.8600 . ?
C86 H86 0.8600 . ?
O1A C2 1.42(2) . ?
O1A H1A 0.8200 . ?
O1B H1A 0.9997 . ?
O1B H1B 0.8200 . ?
O1B H2C 1.2524 . ?
C2 H2A 0.8900 . ?
C2 H2B 0.8900 . ?
C2 H2C 0.8900 . ?
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
O1A H1A S1 0.82 2.79 3.333(14) 125.3
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_4
N12 Ag1 S1 C17 4.1(3) .
P1 Ag1 S1 C17 -105.4(3) .
P2 Ag1 S1 C17 118.5(3) .
N11 Ag1 S1 C17 21.6(3) .
N12 Ag1 P1 C51 -135.8(4) .
P2 Ag1 P1 C51 69.0(3) .
S1 Ag1 P1 C51 -54.4(3) .
N11 Ag1 P1 C51 158.7(3) .
N12 Ag1 P1 C31 103.5(4) .
P2 Ag1 P1 C31 -51.7(3) .
S1 Ag1 P1 C31 -175.1(3) .
N11 Ag1 P1 C31 38.0(4) .
N12 Ag1 P1 C41 -18.6(3) .
P2 Ag1 P1 C41 -173.8(3) .
S1 Ag1 P1 C41 62.9(3) .
N11 Ag1 P1 C41 -84.1(3) .
N12 Ag1 P2 C61 -103.5(3) .
P1 Ag1 P2 C61 51.1(3) .
S1 Ag1 P2 C61 179.8(3) .
N11 Ag1 P2 C61 -42.8(3) .
N12 Ag1 P2 C71 15.5(3) .
P1 Ag1 P2 C71 170.2(3) .
S1 Ag1 P2 C71 -61.1(3) .
N11 Ag1 P2 C71 76.3(3) .
N12 Ag1 P2 C81 138.9(3) .
P1 Ag1 P2 C81 -66.4(3) .
S1 Ag1 P2 C81 62.3(3) .
N11 Ag1 P2 C81 -160.3(3) .
N12 Ag1 N11 C11 -167.5(7) .
P1 Ag1 N11 C11 -53.4(7) .
P2 Ag1 N11 C11 71.8(6) .
S1 Ag1 N11 C11 174.0(6) .
N12 Ag1 N11 C15 -15.4(5) .
P1 Ag1 N11 C15 98.7(5) .
P2 Ag1 N11 C15 -136.1(5) .
S1 Ag1 N11 C15 -33.9(6) .
P1 Ag1 N12 C16 -79.5(6) .
P2 Ag1 N12 C16 78.1(6) .
S1 Ag1 N12 C16 171.9(6) .
N11 Ag1 N12 C16 4.9(6) .
P1 Ag1 N12 N13 104.9(5) .
P2 Ag1 N12 N13 -97.5(5) .
S1 Ag1 N12 N13 -3.7(5) .
N11 Ag1 N12 N13 -170.7(6) .
C16 N12 N13 C17 -174.8(6) .
Ag1 N12 N13 C17 1.3(8) .
C15 N11 C11 C12 -1.4(12) .
Ag1 N11 C11 C12 148.8(6) .
N11 C11 C12 C13 1.1(12) .
C11 C12 C13 C14 0.6(12) .
C12 C13 C14 C15 -1.9(12) .
C11 N11 C15 C14 0.0(11) .
Ag1 N11 C15 C14 -156.3(6) .
C11 N11 C15 C16 -179.8(6) .
Ag1 N11 C15 C16 24.0(7) .
C13 C14 C15 N11 1.7(12) .
C13 C14 C15 C16 -178.6(7) .
N13 N12 C16 C16 2.5(9) 2_655
Ag1 N12 C16 C16 -173.5(5) 2_655
N13 N12 C16 C15 -178.1(6) .
Ag1 N12 C16 C15 5.8(10) .
N11 C15 C16 N12 -22.7(10) .
C14 C15 C16 N12 157.5(7) .
N11 C15 C16 C16 156.7(6) 2_655
C14 C15 C16 C16 -23.1(10) 2_655
N12 N13 C17 N14 -177.1(6) .
N12 N13 C17 S1 4.2(10) .
C23 N14 C17 N13 -173.4(7) .
C18 N14 C17 N13 12.0(11) .
C23 N14 C17 S1 5.4(10) .
C18 N14 C17 S1 -169.2(6) .
Ag1 S1 C17 N13 -6.3(7) .
Ag1 S1 C17 N14 175.1(6) .
C17 N14 C18 C19 87.5(10) .
C23 N14 C18 C19 -87.5(9) .
N14 C18 C19 C20 28.3(12) .
C18 C19 C20 C21 44.0(13) .
C19 C20 C21 C22 -79.8(13) .
C20 C21 C22 C23 60.6(13) .
C17 N14 C23 C22 -93.6(10) .
C18 N14 C23 C22 81.2(10) .
C21 C22 C23 N14 -52.1(11) .
C51 P1 C31 C36 -24.1(8) .
C41 P1 C31 C36 -132.7(7) .
Ag1 P1 C31 C36 101.4(7) .
C51 P1 C31 C32 162.1(7) .
C41 P1 C31 C32 53.6(7) .
Ag1 P1 C31 C32 -72.4(7) .
C36 C31 C32 C33 1.0(13) .
P1 C31 C32 C33 175.2(7) .
C31 C32 C33 C34 0.2(14) .
C32 C33 C34 C35 -1.7(15) .
C33 C34 C35 C36 1.9(15) .
C32 C31 C36 C35 -0.8(13) .
P1 C31 C36 C35 -174.7(7) .
C34 C35 C36 C31 -0.6(14) .
C51 P1 C41 C42 102.7(6) .
C31 P1 C41 C42 -150.1(6) .
Ag1 P1 C41 C42 -19.3(7) .
C51 P1 C41 C46 -76.9(7) .
C31 P1 C41 C46 30.4(7) .
Ag1 P1 C41 C46 161.1(6) .
C46 C41 C42 C43 2.6(11) .
P1 C41 C42 C43 -177.0(5) .
C41 C42 C43 C44 -1.9(11) .
C42 C43 C44 C45 0.4(11) .
C43 C44 C45 C46 0.4(12) .
C44 C45 C46 C41 0.2(12) .
C42 C41 C46 C45 -1.7(11) .
P1 C41 C46 C45 177.8(6) .
C31 P1 C51 C52 -62.7(9) .
C41 P1 C51 C52 45.5(9) .
Ag1 P1 C51 C52 167.1(7) .
C31 P1 C51 C56 117.0(9) .
C41 P1 C51 C56 -134.8(9) .
Ag1 P1 C51 C56 -13.1(10) .
C56 C51 C52 C53 1.2(15) .
P1 C51 C52 C53 -179.1(7) .
C51 C52 C53 C54 -0.3(15) .
C52 C53 C54 C55 -3.1(18) .
C53 C54 C55 C56 6(2) .
C52 C51 C56 C55 1.4(18) .
P1 C51 C56 C55 -178.3(10) .
C54 C55 C56 C51 -5(2) .
C71 P2 C61 C62 -9.4(8) .
C81 P2 C61 C62 -118.9(7) .
Ag1 P2 C61 C62 116.2(7) .
C71 P2 C61 C66 176.9(6) .
C81 P2 C61 C66 67.4(7) .
Ag1 P2 C61 C66 -57.5(7) .
C66 C61 C62 C63 -1.3(12) .
P2 C61 C62 C63 -174.9(6) .
C61 C62 C63 C64 0.0(12) .
C62 C63 C64 C65 1.0(12) .
C63 C64 C65 C66 -0.7(12) .
C62 C61 C66 C65 1.6(12) .
P2 C61 C66 C65 175.8(6) .
C64 C65 C66 C61 -0.6(13) .
C61 P2 C71 C72 116.3(6) .
C81 P2 C71 C72 -135.9(6) .
Ag1 P2 C71 C72 -7.1(7) .
C61 P2 C71 C76 -62.7(7) .
C81 P2 C71 C76 45.1(7) .
Ag1 P2 C71 C76 173.8(5) .
C76 C71 C72 C73 2.5(11) .
P2 C71 C72 C73 -176.6(6) .
C71 C72 C73 C74 0.3(12) .
C72 C73 C74 C75 -2.4(12) .
C73 C74 C75 C76 1.7(13) .
C74 C75 C76 C71 1.1(12) .
C72 C71 C76 C75 -3.2(11) .
P2 C71 C76 C75 175.8(6) .
C61 P2 C81 C82 -152.6(6) .
C71 P2 C81 C82 98.7(6) .
Ag1 P2 C81 C82 -29.9(7) .
C61 P2 C81 C86 24.2(7) .
C71 P2 C81 C86 -84.5(7) .
Ag1 P2 C81 C86 146.8(6) .
C86 C81 C82 C83 -1.1(12) .
P2 C81 C82 C83 175.8(6) .
C81 C82 C83 C84 0.9(12) .
C82 C83 C84 C85 0.6(13) .
C83 C84 C85 C86 -1.9(13) .
C84 C85 C86 C81 1.7(12) .
C82 C81 C86 C85 -0.2(12) .
P2 C81 C86 C85 -177.0(6) .
