#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007445.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_7007445
loop_
_publ_author_name
'Yue, Nancy L. S.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Ring-opening polymerization of coordination complexes: silver(I)
 complexes with bis(amidopyridine) ligands derived from thiophene.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3886
_journal_page_last               3893
_journal_paper_doi               10.1039/b605340h
_journal_year                    2006
_chemical_formula_sum            'C41 H38 Ag2 F6 N8 O11 S4'
_chemical_formula_weight         1276.77
_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                108.136(2)
_cell_angle_beta                 97.541(3)
_cell_angle_gamma                117.121(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4354(5)
_cell_length_b                   13.9401(7)
_cell_length_c                   16.2085(9)
_cell_measurement_temperature    150(2)
_cell_volume                     2430.1(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor. 1997)'
_computing_data_collection       'COLLECT (Nonius 19097-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.071
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19108
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.7952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1237P)²+5.3953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2305
_reflns_number_gt                5516
_reflns_number_total             8518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605340h.txt
_cod_data_source_block           8c
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007445
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
Ag1 Ag 0.10120(6) 1.12924(6) 0.49725(4) 0.0567(3) Uani 1 1 d . . .
Ag2 Ag 0.37618(6) 1.39020(7) 0.51699(5) 0.0606(3) Uani 1 1 d . . .
N1 N 0.1683(6) 1.2501(6) 0.6403(4) 0.0453(16) Uani 1 1 d . . .
C2 C 0.1429(7) 1.3324(7) 0.6693(6) 0.049(2) Uani 1 1 d . . .
H2A H 0.0843 1.3298 0.6272 0.058 Uiso 1 1 calc R . .
C3 C 0.1957(7) 1.4232(7) 0.7571(6) 0.0453(19) Uani 1 1 d . . .
H3A H 0.1737 1.4805 0.7749 0.054 Uiso 1 1 calc R . .
C4 C 0.2817(6) 1.4268(7) 0.8177(5) 0.0404(18) Uani 1 1 d . . .
C5 C 0.3085(6) 1.3401(7) 0.7893(5) 0.0411(18) Uani 1 1 d . . .
H5A H 0.3662 1.3402 0.8301 0.049 Uiso 1 1 calc R . .
C6 C 0.2505(7) 1.2531(7) 0.7006(5) 0.0428(19) Uani 1 1 d . . .
H6A H 0.2690 1.1933 0.6812 0.051 Uiso 1 1 calc R . .
N7 N 0.3428(6) 1.5213(6) 0.9073(4) 0.0420(15) Uani 1 1 d . . .
C8 C 0.3922(7) 1.6450(7) 0.9164(6) 0.049(2) Uani 1 1 d . . .
H8A H 0.4315 1.7004 0.9814 0.073 Uiso 1 1 calc R . .
H8B H 0.3282 1.6535 0.8905 0.073 Uiso 1 1 calc R . .
H8C H 0.4496 1.6626 0.8833 0.073 Uiso 1 1 calc R . .
C9 C 0.3716(7) 1.5071(7) 0.9857(5) 0.0410(18) Uani 1 1 d . . .
O10 O 0.4501(5) 1.5901(5) 1.0549(4) 0.0479(14) Uani 1 1 d . . .
C11 C 0.2965(7) 1.3913(7) 0.9900(5) 0.0403(18) Uani 1 1 d . . .
S12 S 0.14854(17) 1.29526(18) 0.92695(13) 0.0419(5) Uani 1 1 d . . .
C13 C 0.1284(7) 1.2179(7) 0.9939(5) 0.0433(19) Uani 1 1 d . . .
C14 C 0.2334(7) 1.2635(7) 1.0580(5) 0.0437(19) Uani 1 1 d . . .
H14A H 0.2416 1.2310 1.1001 0.052 Uiso 1 1 calc R . .
C15 C 0.3271(7) 1.3614(7) 1.0561(6) 0.0454(19) Uani 1 1 d . . .
H15A H 0.4051 1.4033 1.0974 0.055 Uiso 1 1 calc R . .
C16 C 0.0119(7) 1.1317(7) 0.9919(5) 0.046(2) Uani 1 1 d . . .
O17 O 0.0002(6) 1.1225(5) 1.0641(4) 0.0579(16) Uani 1 1 d . . .
N18 N -0.0844(6) 1.0766(6) 0.9150(5) 0.0470(17) Uani 1 1 d . . .
C19 C -0.2023(8) 1.0315(9) 0.9250(7) 0.061(2) Uani 1 1 d . . .
H19A H -0.1946 1.0610 0.9902 0.092 Uiso 1 1 calc R . .
H19B H -0.2466 0.9444 0.8973 0.092 Uiso 1 1 calc R . .
H19C H -0.2445 1.0589 0.8940 0.092 Uiso 1 1 calc R . .
C20 C -0.0767(7) 1.0444(7) 0.8259(5) 0.0415(18) Uani 1 1 d . . .
C21 C -0.1460(7) 1.0487(8) 0.7563(6) 0.052(2) Uani 1 1 d . . .
H21A H -0.1948 1.0799 0.7691 0.062 Uiso 1 1 calc R . .
C22 C -0.1415(8) 1.0068(9) 0.6692(6) 0.057(2) Uani 1 1 d . . .
H22A H -0.1893 1.0089 0.6219 0.068 Uiso 1 1 calc R . .
N23 N -0.0745(6) 0.9636(6) 0.6472(4) 0.0490(17) Uani 1 1 d . . .
C24 C -0.0069(7) 0.9612(7) 0.7129(5) 0.047(2) Uani 1 1 d . . .
H24A H 0.0419 0.9307 0.6977 0.057 Uiso 1 1 calc R . .
C25 C -0.0053(7) 1.0009(7) 0.8012(5) 0.0427(19) Uani 1 1 d . . .
H25A H 0.0453 0.9988 0.8466 0.051 Uiso 1 1 calc R . .
N31 N 0.2417(6) 1.3937(6) 0.4309(5) 0.0520(18) Uani 1 1 d . . .
C32 C 0.1879(8) 1.4462(8) 0.4697(7) 0.058(2) Uani 1 1 d . . .
H32A H 0.2179 1.4908 0.5344 0.070 Uiso 1 1 calc R . .
C33 C 0.0917(8) 1.4392(8) 0.4214(6) 0.057(2) Uani 1 1 d . . .
H33A H 0.0579 1.4805 0.4520 0.068 Uiso 1 1 calc R . .
C34 C 0.0447(7) 1.3727(7) 0.3293(6) 0.0439(19) Uani 1 1 d . . .
C35 C 0.1011(7) 1.3200(7) 0.2866(6) 0.0449(19) Uani 1 1 d . . .
H35A H 0.0728 1.2761 0.2219 0.054 Uiso 1 1 calc R . .
C36 C 0.1981(7) 1.3323(8) 0.3391(6) 0.049(2) Uani 1 1 d . . .
H36A H 0.2363 1.2959 0.3095 0.059 Uiso 1 1 calc R . .
N37 N -0.0612(6) 1.3566(7) 0.2790(5) 0.0523(18) Uani 1 1 d . . .
C38 C -0.1631(8) 1.3123(10) 0.3142(8) 0.071(3) Uani 1 1 d . . .
H38A H -0.2314 1.3037 0.2749 0.107 Uiso 1 1 calc R . .
H38B H -0.1416 1.3691 0.3770 0.107 Uiso 1 1 calc R . .
H38C H -0.1831 1.2350 0.3136 0.107 Uiso 1 1 calc R . .
C39 C -0.0845(7) 1.3528(8) 0.1923(7) 0.051(2) Uani 1 1 d . . .
O40 O -0.1845(5) 1.3041(6) 0.1431(5) 0.0705(19) Uani 1 1 d . . .
C41 C 0.0151(7) 1.4247(7) 0.1657(6) 0.046(2) Uani 1 1 d . . .
S42 S 0.13932(19) 1.55784(19) 0.24297(15) 0.0490(5) Uani 1 1 d . . .
C43 C 0.1834(7) 1.5915(7) 0.1554(6) 0.047(2) Uani 1 1 d . . .
C44 C 0.1066(8) 1.5036(8) 0.0723(6) 0.052(2) Uani 1 1 d . . .
H44A H 0.1161 1.5062 0.0158 0.062 Uiso 1 1 calc R . .
C45 C 0.0119(8) 1.4088(8) 0.0784(6) 0.052(2) Uani 1 1 d . . .
H45A H -0.0488 1.3397 0.0262 0.063 Uiso 1 1 calc R . .
C46 C 0.2790(8) 1.7098(9) 0.1695(7) 0.057(2) Uani 1 1 d . . .
O47 O 0.2629(7) 1.7534(7) 0.1183(6) 0.092(3) Uani 1 1 d . . .
N48 N 0.3795(7) 1.7779(7) 0.2469(6) 0.058(2) Uani 1 1 d . . .
C49 C 0.4478(9) 1.9046(10) 0.2717(11) 0.096(5) Uani 1 1 d . . .
H49A H 0.4066 1.9240 0.2313 0.144 Uiso 1 1 calc R . .
H49B H 0.5258 1.9270 0.2651 0.144 Uiso 1 1 calc R . .
H49C H 0.4570 1.9482 0.3355 0.144 Uiso 1 1 calc R . .
C50 C 0.4222(7) 1.7308(7) 0.2970(6) 0.045(2) Uani 1 1 d . . .
C51 C 0.4876(8) 1.8000(9) 0.3887(7) 0.062(3) Uani 1 1 d . . .
H51A H 0.4992 1.8766 0.4177 0.075 Uiso 1 1 calc R . .
C52 C 0.5362(8) 1.7588(10) 0.4384(7) 0.069(3) Uani 1 1 d . . .
H52A H 0.5795 1.8073 0.5018 0.082 Uiso 1 1 calc R . .
N53 N 0.5243(6) 1.6532(7) 0.4004(5) 0.0527(18) Uani 1 1 d . . .
C54 C 0.4631(8) 1.5867(9) 0.3115(6) 0.051(2) Uani 1 1 d . . .
H54A H 0.4542 1.5111 0.2838 0.062 Uiso 1 1 calc R . .
C55 C 0.4122(7) 1.6225(8) 0.2579(6) 0.050(2) Uani 1 1 d . . .
H55A H 0.3705 1.5728 0.1945 0.060 Uiso 1 1 calc R . .
O61 O 0.4769(8) 1.3692(8) 0.3918(6) 0.095(3) Uani 1 1 d . . .
O62 O 0.6168(6) 1.4142(6) 0.3109(5) 0.075(2) Uani 1 1 d . . .
O63 O 0.4082(7) 1.2857(7) 0.2289(5) 0.086(2) Uani 1 1 d . . .
S64 S 0.5008(2) 1.3305(2) 0.30886(16) 0.0556(6) Uani 1 1 d . . .
C65 C 0.5114(9) 1.2084(10) 0.3065(10) 0.076(3) Uani 1 1 d . . .
F66 F 0.4132(6) 1.1273(7) 0.3133(7) 0.123(3) Uani 1 1 d . . .
F67 F 0.5996(6) 1.2357(8) 0.3728(7) 0.127(3) Uani 1 1 d . . .
F68 F 0.5275(7) 1.1569(6) 0.2317(7) 0.121(3) Uani 1 1 d . . .
O71 O 0.1816(9) 0.9925(7) 0.5339(5) 0.093(3) Uani 1 1 d . . .
O72 O 0.0622(6) 0.8059(7) 0.5391(5) 0.082(2) Uani 1 1 d . . .
O73 O 0.2595(6) 0.9400(6) 0.6423(4) 0.0703(18) Uani 1 1 d . . .
S74 S 0.1780(2) 0.9010(2) 0.55585(15) 0.0540(6) Uani 1 1 d . . .
C75 C 0.2301(11) 0.8318(10) 0.4736(9) 0.081(3) Uani 1 1 d . . .
F76 F 0.1617(9) 0.7941(7) 0.3864(5) 0.123(3) Uani 1 1 d . . .
F77 F 0.2255(7) 0.7387(7) 0.4786(5) 0.102(2) Uani 1 1 d . . .
F78 F 0.3362(9) 0.9071(8) 0.4789(8) 0.171(5) Uani 1 1 d . . .
C81 C -0.3884(10) 0.9923(11) 0.0764(10) 0.086(4) Uani 1 1 d . . .
H81A H -0.3582 1.0727 0.0802 0.130 Uiso 1 1 calc R . .
H81B H -0.4561 0.9690 0.0991 0.130 Uiso 1 1 calc R . .
H81C H -0.4133 0.9367 0.0125 0.130 Uiso 1 1 calc R . .
C82 C -0.2913(11) 0.9900(13) 0.1350(8) 0.086(4) Uani 1 1 d . . .
C83 C -0.3191(9) 0.8802(8) 0.1393(8) 0.074(3) Uani 1 1 d . . .
H83A H -0.2505 0.8918 0.1807 0.112 Uiso 1 1 calc R . .
H83B H -0.3397 0.8207 0.0779 0.112 Uiso 1 1 calc R . .
H83C H -0.3862 0.8528 0.1623 0.112 Uiso 1 1 calc R . .
O84 O -0.1875(8) 1.0733(8) 0.1658(7) 0.102(3) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N23 166.5(3) . 2_576 ?
N31 Ag2 N53 166.3(3) . 2_686 ?
N31 Ag2 O61 92.3(3) . . ?
N53 Ag2 O61 93.3(3) 2_686 . ?
C2 N1 C6 117.6(7) . . ?
C2 N1 Ag1 121.5(5) . . ?
C6 N1 Ag1 120.3(6) . . ?
N1 C2 C3 124.5(8) . . ?
N1 C2 H2A 117.7 . . ?
C3 C2 H2A 117.7 . . ?
C4 C3 C2 117.3(8) . . ?
C4 C3 H3A 121.3 . . ?
C2 C3 H3A 121.4 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 N7 121.1(7) . . ?
C3 C4 N7 119.7(7) . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
N1 C6 C5 122.3(8) . . ?
N1 C6 H6A 118.9 . . ?
C5 C6 H6A 118.9 . . ?
C9 N7 C4 124.1(7) . . ?
C9 N7 C8 117.1(6) . . ?
C4 N7 C8 118.3(7) . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O10 C9 N7 121.4(7) . . ?
O10 C9 C11 118.6(7) . . ?
N7 C9 C11 119.7(7) . . ?
C15 C11 C9 124.2(7) . . ?
C15 C11 S12 111.0(6) . . ?
C9 C11 S12 123.3(6) . . ?
C13 S12 C11 91.6(4) . . ?
C14 C13 C16 125.7(7) . . ?
C14 C13 S12 110.0(6) . . ?
C16 C13 S12 123.3(6) . . ?
C13 C14 C15 114.0(7) . . ?
C13 C14 H14A 123.0 . . ?
C15 C14 H14A 123.0 . . ?
C11 C15 C14 113.3(7) . . ?
C11 C15 H15A 123.4 . . ?
C14 C15 H15A 123.4 . . ?
O17 C16 N18 121.2(8) . . ?
O17 C16 C13 118.3(7) . . ?
N18 C16 C13 119.7(7) . . ?
C16 N18 C20 122.3(7) . . ?
C16 N18 C19 118.7(7) . . ?
C20 N18 C19 118.1(7) . . ?
N18 C19 H19A 109.5 . . ?
N18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 116.7(7) . . ?
C25 C20 N18 122.0(7) . . ?
C21 C20 N18 121.3(8) . . ?
C22 C21 C20 118.3(8) . . ?
C22 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
N23 C22 C21 123.7(8) . . ?
N23 C22 H22A 118.1 . . ?
C21 C22 H22A 118.1 . . ?
C22 N23 C24 118.5(8) . . ?
C22 N23 Ag1 119.1(6) . 2_576 ?
C24 N23 Ag1 121.5(6) . 2_576 ?
N23 C24 C25 122.1(8) . . ?
N23 C24 H24A 119.0 . . ?
C25 C24 H24A 119.0 . . ?
C24 C25 C20 120.7(8) . . ?
C24 C25 H25A 119.6 . . ?
C20 C25 H25A 119.6 . . ?
C32 N31 C36 117.0(7) . . ?
C32 N31 Ag2 119.3(6) . . ?
C36 N31 Ag2 123.2(6) . . ?
N31 C32 C33 123.4(9) . . ?
N31 C32 H32A 118.3 . . ?
C33 C32 H32A 118.3 . . ?
C34 C33 C32 119.4(9) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 118.4(8) . . ?
C33 C34 N37 120.1(8) . . ?
C35 C34 N37 121.5(7) . . ?
C36 C35 C34 118.9(8) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
N31 C36 C35 122.8(8) . . ?
N31 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
C39 N37 C34 125.1(7) . . ?
C39 N37 C38 117.5(7) . . ?
C34 N37 C38 115.7(7) . . ?
N37 C38 H38A 109.5 . . ?
N37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O40 C39 N37 121.0(8) . . ?
O40 C39 C41 119.8(8) . . ?
N37 C39 C41 118.5(7) . . ?
C45 C41 C39 124.9(8) . . ?
C45 C41 S42 110.8(7) . . ?
C39 C41 S42 123.2(7) . . ?
C43 S42 C41 91.4(4) . . ?
C44 C43 C46 124.1(8) . . ?
C44 C43 S42 111.3(7) . . ?
C46 C43 S42 123.6(7) . . ?
C43 C44 C45 112.9(8) . . ?
C43 C44 H44A 123.6 . . ?
C45 C44 H44A 123.6 . . ?
C41 C45 C44 113.6(8) . . ?
C41 C45 H45A 123.2 . . ?
C44 C45 H45A 123.2 . . ?
O47 C46 N48 119.8(9) . . ?
O47 C46 C43 118.9(8) . . ?
N48 C46 C43 120.8(7) . . ?
C46 N48 C50 124.3(7) . . ?
C46 N48 C49 116.6(8) . . ?
C50 N48 C49 118.9(8) . . ?
N48 C49 H49A 109.5 . . ?
N48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 117.0(8) . . ?
C55 C50 N48 123.5(8) . . ?
C51 C50 N48 119.1(8) . . ?
C52 C51 C50 120.5(9) . . ?
C52 C51 H51A 119.7 . . ?
C50 C51 H51A 119.7 . . ?
N53 C52 C51 121.9(9) . . ?
N53 C52 H52A 119.0 . . ?
C51 C52 H52A 119.0 . . ?
C52 N53 C54 118.0(8) . . ?
C52 N53 Ag2 117.6(6) . 2_686 ?
C54 N53 Ag2 123.9(6) . 2_686 ?
N53 C54 C55 123.0(9) . . ?
N53 C54 H54A 118.5 . . ?
C55 C54 H54A 118.5 . . ?
C50 C55 C54 119.5(9) . . ?
C50 C55 H55A 120.3 . . ?
C54 C55 H55A 120.3 . . ?
S64 O61 Ag2 164.4(6) . . ?
O63 S64 O61 114.3(5) . . ?
O63 S64 O62 114.9(5) . . ?
O61 S64 O62 113.1(5) . . ?
O63 S64 C65 105.5(5) . . ?
O61 S64 C65 104.0(6) . . ?
O62 S64 C65 103.4(5) . . ?
F68 C65 F67 104.5(10) . . ?
F68 C65 F66 108.1(10) . . ?
F67 C65 F66 106.7(10) . . ?
F68 C65 S64 112.7(9) . . ?
F67 C65 S64 114.0(9) . . ?
F66 C65 S64 110.3(8) . . ?
O71 S74 O72 114.8(6) . . ?
O71 S74 O73 115.2(5) . . ?
O72 S74 O73 113.3(5) . . ?
O71 S74 C75 104.7(6) . . ?
O72 S74 C75 103.2(5) . . ?
O73 S74 C75 103.7(5) . . ?
F78 C75 F77 110.0(12) . . ?
F78 C75 F76 104.7(12) . . ?
F77 C75 F76 106.1(8) . . ?
F78 C75 S74 111.6(8) . . ?
F77 C75 S74 114.0(9) . . ?
F76 C75 S74 109.8(9) . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O84 C82 C83 119.5(12) . . ?
O84 C82 C81 121.7(12) . . ?
C83 C82 C81 117.8(10) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 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 N1 2.160(6) . ?
Ag1 N23 2.181(7) 2_576 ?
Ag2 N31 2.162(7) . ?
Ag2 N53 2.172(7) 2_686 ?
Ag2 O61 2.597(8) . ?
N1 C2 1.310(11) . ?
N1 C6 1.350(10) . ?
C2 C3 1.388(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(11) . ?
C4 N7 1.424(10) . ?
C5 C6 1.380(11) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N7 C9 1.379(10) . ?
N7 C8 1.486(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O10 1.216(9) . ?
C9 C11 1.494(11) . ?
C11 C15 1.344(11) . ?
C11 S12 1.726(8) . ?
S12 C13 1.719(8) . ?
C13 C14 1.364(11) . ?
C13 C16 1.464(12) . ?
C14 C15 1.385(12) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 O17 1.239(9) . ?
C16 N18 1.375(10) . ?
N18 C20 1.406(10) . ?
N18 C19 1.468(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.389(12) . ?
C20 C21 1.401(11) . ?
C21 C22 1.371(13) . ?
C21 H21A 0.9500 . ?
C22 N23 1.321(12) . ?
C22 H22A 0.9500 . ?
N23 C24 1.325(10) . ?
N23 Ag1 2.181(7) 2_576 ?
C24 C25 1.358(11) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
N31 C32 1.330(12) . ?
N31 C36 1.345(11) . ?
C32 C33 1.365(13) . ?
C32 H32A 0.9500 . ?
C33 C34 1.358(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(12) . ?
C34 N37 1.425(10) . ?
C35 C36 1.366(11) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
N37 C39 1.378(12) . ?
N37 C38 1.495(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O40 1.205(10) . ?
C39 C41 1.475(12) . ?
C41 C45 1.355(12) . ?
C41 S42 1.726(8) . ?
S42 C43 1.722(9) . ?
C43 C44 1.355(12) . ?
C43 C46 1.476(12) . ?
C44 C45 1.400(12) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 O47 1.222(10) . ?
C46 N48 1.393(12) . ?
N48 C50 1.404(11) . ?
N48 C49 1.451(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.377(12) . ?
C50 C51 1.379(13) . ?
C51 C52 1.378(14) . ?
C51 H51A 0.9500 . ?
C52 N53 1.329(13) . ?
C52 H52A 0.9500 . ?
N53 C54 1.332(11) . ?
N53 Ag2 2.172(7) 2_686 ?
C54 C55 1.378(11) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
O61 S64 1.422(8) . ?
O62 S64 1.448(7) . ?
O63 S64 1.407(7) . ?
S64 C65 1.761(12) . ?
C65 F68 1.304(15) . ?
C65 F67 1.305(13) . ?
C65 F66 1.337(12) . ?
O71 S74 1.409(8) . ?
O72 S74 1.428(7) . ?
O73 S74 1.428(7) . ?
S74 C75 1.805(12) . ?
C75 F78 1.299(13) . ?
C75 F77 1.299(13) . ?
C75 F76 1.369(15) . ?
C81 C82 1.529(17) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 O84 1.233(13) . ?
C82 C83 1.429(16) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
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
N23 Ag1 N1 C2 98.2(13) 2_576 . . . ?
N23 Ag1 N1 C6 -72.9(14) 2_576 . . . ?
C6 N1 C2 C3 0.8(12) . . . . ?
Ag1 N1 C2 C3 -170.5(7) . . . . ?
N1 C2 C3 C4 0.5(13) . . . . ?
C2 C3 C4 C5 -1.5(11) . . . . ?
C2 C3 C4 N7 177.0(7) . . . . ?
C3 C4 C5 C6 1.1(11) . . . . ?
N7 C4 C5 C6 -177.3(7) . . . . ?
C2 N1 C6 C5 -1.2(11) . . . . ?
Ag1 N1 C6 C5 170.2(6) . . . . ?
C4 C5 C6 N1 0.2(12) . . . . ?
C5 C4 N7 C9 -41.9(11) . . . . ?
C3 C4 N7 C9 139.6(8) . . . . ?
C5 C4 N7 C8 130.0(8) . . . . ?
C3 C4 N7 C8 -48.4(10) . . . . ?
C4 N7 C9 O10 158.9(8) . . . . ?
C8 N7 C9 O10 -13.1(11) . . . . ?
C4 N7 C9 C11 -28.2(11) . . . . ?
C8 N7 C9 C11 159.7(7) . . . . ?
O10 C9 C11 C15 -18.5(12) . . . . ?
N7 C9 C11 C15 168.4(8) . . . . ?
O10 C9 C11 S12 146.2(7) . . . . ?
N7 C9 C11 S12 -26.8(10) . . . . ?
C15 C11 S12 C13 1.9(7) . . . . ?
C9 C11 S12 C13 -164.6(7) . . . . ?
C11 S12 C13 C14 -2.5(7) . . . . ?
C11 S12 C13 C16 167.1(7) . . . . ?
C16 C13 C14 C15 -166.7(8) . . . . ?
S12 C13 C14 C15 2.6(9) . . . . ?
C9 C11 C15 C14 165.6(7) . . . . ?
S12 C11 C15 C14 -0.8(9) . . . . ?
C13 C14 C15 C11 -1.2(11) . . . . ?
C14 C13 C16 O17 21.6(13) . . . . ?
S12 C13 C16 O17 -146.3(7) . . . . ?
C14 C13 C16 N18 -168.1(8) . . . . ?
S12 C13 C16 N18 24.0(11) . . . . ?
O17 C16 N18 C20 -154.1(8) . . . . ?
C13 C16 N18 C20 35.9(12) . . . . ?
O17 C16 N18 C19 15.0(12) . . . . ?
C13 C16 N18 C19 -155.0(8) . . . . ?
C16 N18 C20 C25 37.8(11) . . . . ?
C19 N18 C20 C25 -131.4(8) . . . . ?
C16 N18 C20 C21 -145.7(8) . . . . ?
C19 N18 C20 C21 45.1(11) . . . . ?
C25 C20 C21 C22 2.0(12) . . . . ?
N18 C20 C21 C22 -174.6(8) . . . . ?
C20 C21 C22 N23 -0.8(14) . . . . ?
C21 C22 N23 C24 -0.5(13) . . . . ?
C21 C22 N23 Ag1 168.7(7) . . . 2_576 ?
C22 N23 C24 C25 0.4(12) . . . . ?
Ag1 N23 C24 C25 -168.5(6) 2_576 . . . ?
N23 C24 C25 C20 1.0(12) . . . . ?
C21 C20 C25 C24 -2.1(11) . . . . ?
N18 C20 C25 C24 174.5(7) . . . . ?
N53 Ag2 N31 C32 90.8(14) 2_686 . . . ?
O61 Ag2 N31 C32 -155.2(7) . . . . ?
N53 Ag2 N31 C36 -80.4(15) 2_686 . . . ?
O61 Ag2 N31 C36 33.6(7) . . . . ?
C36 N31 C32 C33 0.8(13) . . . . ?
Ag2 N31 C32 C33 -171.0(7) . . . . ?
N31 C32 C33 C34 2.1(15) . . . . ?
C32 C33 C34 C35 -4.0(13) . . . . ?
C32 C33 C34 N37 174.9(8) . . . . ?
C33 C34 C35 C36 3.0(12) . . . . ?
N37 C34 C35 C36 -175.8(7) . . . . ?
C32 N31 C36 C35 -1.8(12) . . . . ?
Ag2 N31 C36 C35 169.6(6) . . . . ?
C34 C35 C36 N31 -0.1(13) . . . . ?
C33 C34 N37 C39 142.4(9) . . . . ?
C35 C34 N37 C39 -38.7(12) . . . . ?
C33 C34 N37 C38 -52.8(11) . . . . ?
C35 C34 N37 C38 126.1(9) . . . . ?
C34 N37 C39 O40 156.9(8) . . . . ?
C38 N37 C39 O40 -7.7(13) . . . . ?
C34 N37 C39 C41 -32.3(12) . . . . ?
C38 N37 C39 C41 163.2(8) . . . . ?
O40 C39 C41 C45 -26.2(13) . . . . ?
N37 C39 C41 C45 162.8(8) . . . . ?
O40 C39 C41 S42 140.2(8) . . . . ?
N37 C39 C41 S42 -30.7(11) . . . . ?
C45 C41 S42 C43 1.3(7) . . . . ?
C39 C41 S42 C43 -166.8(7) . . . . ?
C41 S42 C43 C44 -0.7(7) . . . . ?
C41 S42 C43 C46 168.3(7) . . . . ?
C46 C43 C44 C45 -169.0(8) . . . . ?
S42 C43 C44 C45 0.0(10) . . . . ?
C39 C41 C45 C44 166.3(8) . . . . ?
S42 C41 C45 C44 -1.6(9) . . . . ?
C43 C44 C45 C41 1.1(11) . . . . ?
C44 C43 C46 O47 33.6(15) . . . . ?
S42 C43 C46 O47 -134.1(9) . . . . ?
C44 C43 C46 N48 -155.2(9) . . . . ?
S42 C43 C46 N48 37.2(12) . . . . ?
O47 C46 N48 C50 -163.3(10) . . . . ?
C43 C46 N48 C50 25.4(14) . . . . ?
O47 C46 N48 C49 11.7(15) . . . . ?
C43 C46 N48 C49 -159.5(10) . . . . ?
C46 N48 C50 C55 32.9(13) . . . . ?
C49 N48 C50 C55 -142.1(10) . . . . ?
C46 N48 C50 C51 -153.4(9) . . . . ?
C49 N48 C50 C51 31.6(13) . . . . ?
C55 C50 C51 C52 -2.4(14) . . . . ?
N48 C50 C51 C52 -176.5(9) . . . . ?
C50 C51 C52 N53 1.3(16) . . . . ?
C51 C52 N53 C54 -0.1(14) . . . . ?
C51 C52 N53 Ag2 172.5(8) . . . 2_686 ?
C52 N53 C54 C55 0.0(13) . . . . ?
Ag2 N53 C54 C55 -172.1(6) 2_686 . . . ?
C51 C50 C55 C54 2.3(12) . . . . ?
N48 C50 C55 C54 176.1(8) . . . . ?
N53 C54 C55 C50 -1.1(13) . . . . ?
N31 Ag2 O61 S64 -56(2) . . . . ?
N53 Ag2 O61 S64 112(2) 2_686 . . . ?
Ag2 O61 S64 O63 37(2) . . . . ?
Ag2 O61 S64 O62 171(2) . . . . ?
Ag2 O61 S64 C65 -77(2) . . . . ?
O63 S64 C65 F68 56.1(9) . . . . ?
O61 S64 C65 F68 176.7(8) . . . . ?
O62 S64 C65 F68 -65.0(9) . . . . ?
O63 S64 C65 F67 175.1(9) . . . . ?
O61 S64 C65 F67 -64.3(10) . . . . ?
O62 S64 C65 F67 54.1(11) . . . . ?
O63 S64 C65 F66 -64.9(11) . . . . ?
O61 S64 C65 F66 55.8(11) . . . . ?
O62 S64 C65 F66 174.1(9) . . . . ?
O71 S74 C75 F78 59.2(12) . . . . ?
O72 S74 C75 F78 179.7(11) . . . . ?
O73 S74 C75 F78 -61.9(12) . . . . ?
O71 S74 C75 F77 -175.4(9) . . . . ?
O72 S74 C75 F77 -54.9(10) . . . . ?
O73 S74 C75 F77 63.5(10) . . . . ?
O71 S74 C75 F76 -56.5(9) . . . . ?
O72 S74 C75 F76 64.0(9) . . . . ?
O73 S74 C75 F76 -177.6(8) . . . . ?
