#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:52:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179494 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339149.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_4339149
loop_
_publ_author_name
'Reger, Daniel L.'
'Foley, Elizabeth A.'
'Semeniuc, Radu F.'
'Smith, Mark D.'
_publ_section_title
;
 Structural comparisons of silver(I) complexes of third-generation ligands
 built from tridentate (o-C(6)H(4)[CH(2)OCH(2)C(pz)(3)](2)) versus
 bidentate poly(1-pyrazolyl)methane units
 (o-C(6)H(4)[CH(2)OCH(2)CH(pz)(2)](2)) (pz = pyrazolyl ring).
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11345
_journal_page_last               11355
_journal_paper_doi               10.1021/ic7017743
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 H30 Ag N12 O2, C F3 O3 S'
_chemical_formula_sum            'C31 H30 Ag F3 N12 O5 S'
_chemical_formula_weight         847.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                95.528(1)
_cell_angle_beta                 91.541(1)
_cell_angle_gamma                106.084(1)
_cell_formula_units_Z            1
_cell_length_a                   8.2566(5)
_cell_length_b                   10.3960(6)
_cell_length_c                   10.4792(6)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.389
_cell_measurement_theta_min      2.572
_cell_volume                     858.91(9)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7927
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6561
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0745P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                5874
_reflns_number_total             6561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7017743-file001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4339149
loop_
_symmetry_equiv_pos_as_xyz
'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
Ag1 Ag 0.310424(19) -0.052728(19) 1.008662(19) 0.04884(17) Uani 1 1 d .
C1 C 0.3386(6) 0.1921(5) 0.7961(4) 0.0276(11) Uani 1 1 d D
C2 C 0.2679(8) 0.6890(5) 0.1926(6) 0.0456(16) Uani 1 1 d D
C11 C 0.5526(7) 0.3717(5) 0.9414(5) 0.0374(11) Uani 1 1 d .
H11 H 0.5826 0.4397 0.8850 0.045 Uiso 1 1 calc R
C12 C 0.6184(7) 0.3783(6) 1.0630(5) 0.0428(13) Uani 1 1 d .
H12 H 0.7020 0.4510 1.1090 0.051 Uiso 1 1 calc R
C13 C 0.5377(7) 0.2572(6) 1.1045(5) 0.0406(13) Uani 1 1 d .
H13 H 0.5592 0.2326 1.1870 0.049 Uiso 1 1 calc R
C21 C 0.4592(7) 0.0691(6) 0.6163(5) 0.0383(12) Uani 1 1 d .
H21 H 0.4843 0.1349 0.5573 0.046 Uiso 1 1 calc R
C22 C 0.4815(7) -0.0564(6) 0.5999(6) 0.0407(13) Uani 1 1 d .
H22 H 0.5257 -0.0957 0.5282 0.049 Uiso 1 1 calc R
C23 C 0.4259(8) -0.1143(6) 0.7100(6) 0.0427(14) Uani 1 1 d .
H23 H 0.4247 -0.2033 0.7248 0.051 Uiso 1 1 calc R
C31 C 0.0422(7) 0.0318(5) 0.7598(5) 0.0340(11) Uani 1 1 d .
H31 H 0.0631 -0.0365 0.7010 0.041 Uiso 1 1 calc R
C32 C -0.1090(7) 0.0394(6) 0.7964(5) 0.0414(12) Uani 1 1 d .
H32 H -0.2162 -0.0221 0.7713 0.050 Uiso 1 1 calc R
C33 C -0.0741(7) 0.1589(6) 0.8803(5) 0.0364(12) Uani 1 1 d .
H33 H -0.1586 0.1909 0.9218 0.044 Uiso 1 1 calc R
C41 C 0.1059(7) 0.5286(5) 0.0037(5) 0.0398(12) Uani 1 1 d .
H41 H 0.1313 0.4483 0.0218 0.048 Uiso 1 1 calc R
C42 C 0.0163(8) 0.5452(6) -0.0999(6) 0.0448(14) Uani 1 1 d .
H42 H -0.0378 0.4782 -0.1676 0.054 Uiso 1 1 calc R
C43 C 0.0191(7) 0.6801(6) -0.0876(6) 0.0436(13) Uani 1 1 d .
H43 H -0.0327 0.7209 -0.1481 0.052 Uiso 1 1 calc R
C51 C 0.1114(9) 0.8089(9) 0.3492(7) 0.070(2) Uani 1 1 d .
H51 H 0.0349 0.7331 0.3792 0.084 Uiso 1 1 calc R
C52 C 0.1137(11) 0.9369(9) 0.3814(8) 0.069(2) Uani 1 1 d .
H52 H 0.0395 0.9708 0.4340 0.083 Uiso 1 1 calc R
C53 C 0.2465(9) 1.0059(8) 0.3214(6) 0.0511(16) Uani 1 1 d .
H53 H 0.2846 1.1014 0.3314 0.061 Uiso 1 1 calc R
C61 C 0.5773(8) 0.7242(7) 0.2263(7) 0.0582(16) Uani 1 1 d .
H61 H 0.5815 0.6991 0.3109 0.070 Uiso 1 1 calc R
C62 C 0.7091(11) 0.7674(10) 0.1492(9) 0.071(2) Uani 1 1 d .
H62 H 0.8252 0.7793 0.1707 0.085 Uiso 1 1 calc R
C63 C 0.6399(9) 0.7907(7) 0.0328(8) 0.0644(19) Uani 1 1 d .
H63 H 0.7023 0.8220 -0.0384 0.077 Uiso 1 1 calc R
C70 C 0.3566(7) 0.3071(4) 0.7050(5) 0.0282(11) Uani 1 1 d D
H70A H 0.3214 0.3827 0.7490 0.034 Uiso 1 1 calc R
H70B H 0.4759 0.3414 0.6838 0.034 Uiso 1 1 calc R
C71 C 0.1195(7) 0.3147(5) 0.5798(5) 0.0376(12) Uani 1 1 d D
H71A H 0.1643 0.4135 0.5802 0.045 Uiso 1 1 calc R
H71B H 0.0450 0.2961 0.6522 0.045 Uiso 1 1 calc R
C72 C 0.0229(8) 0.2544(5) 0.4553(5) 0.0347(12) Uani 1 1 d .
C73 C -0.1348(9) 0.1651(7) 0.4552(7) 0.0509(16) Uani 1 1 d .
H73 H -0.1852 0.1438 0.5338 0.061 Uiso 1 1 calc R
C74 C -0.2188(9) 0.1070(7) 0.3398(7) 0.0539(16) Uani 1 1 d .
H74 H -0.3277 0.0453 0.3401 0.065 Uiso 1 1 calc R
C75 C -0.1513(9) 0.1350(7) 0.2255(6) 0.0564(17) Uani 1 1 d .
H75 H -0.2142 0.0946 0.1476 0.068 Uiso 1 1 calc R
C76 C 0.0073(9) 0.2213(6) 0.2223(5) 0.0488(15) Uani 1 1 d .
H76 H 0.0569 0.2375 0.1425 0.059 Uiso 1 1 calc R
C77 C 0.0956(8) 0.2850(5) 0.3369(5) 0.0411(13) Uani 1 1 d .
C78 C 0.2745(9) 0.3762(6) 0.3272(6) 0.0511(15) Uani 1 1 d D
H78A H 0.3162 0.4243 0.4131 0.061 Uiso 1 1 calc R
H78B H 0.3490 0.3191 0.3025 0.061 Uiso 1 1 calc R
C79 C 0.2257(9) 0.5740(8) 0.2858(6) 0.061(2) Uani 1 1 d D
H79A H 0.2777 0.6100 0.3728 0.073 Uiso 1 1 calc R
H79B H 0.1021 0.5399 0.2920 0.073 Uiso 1 1 calc R
N11 N 0.4259(6) 0.1778(5) 1.0165(4) 0.0390(10) Uani 1 1 d .
N12 N 0.4371(5) 0.2508(5) 0.9154(4) 0.0284(9) Uani 1 1 d .
N21 N 0.3756(6) -0.0322(5) 0.7910(5) 0.0409(11) Uani 1 1 d .
N22 N 0.3940(6) 0.0824(5) 0.7335(4) 0.0299(10) Uani 1 1 d .
N31 N 0.0890(5) 0.2221(4) 0.8954(4) 0.0326(9) Uani 1 1 d .
N32 N 0.1615(5) 0.1399(4) 0.8222(4) 0.0252(8) Uani 1 1 d .
N41 N 0.1028(6) 0.7435(4) 0.0185(4) 0.0384(10) Uani 1 1 d .
N42 N 0.1530(6) 0.6501(4) 0.0775(5) 0.0357(11) Uani 1 1 d .
N51 N 0.3213(6) 0.9308(5) 0.2467(5) 0.0386(11) Uani 1 1 d .
N52 N 0.2368(6) 0.8030(5) 0.2658(5) 0.0386(12) Uani 1 1 d .
N61 N 0.4729(6) 0.7621(6) 0.0382(7) 0.0631(16) Uani 1 1 d .
N62 N 0.4379(7) 0.7257(5) 0.1527(5) 0.0474(13) Uani 1 1 d .
O1 O 0.2551(4) 0.2554(3) 0.5923(3) 0.0319(7) Uani 1 1 d D
O2 O 0.2881(6) 0.4733(4) 0.2373(4) 0.0537(11) Uani 1 1 d D
S1 S -0.31889(18) 0.64111(14) 0.59270(14) 0.0402(3) Uani 1 1 d .
O11 O -0.4813(6) 0.6197(5) 0.5345(5) 0.0670(14) Uani 1 1 d .
O12 O -0.1956(8) 0.7628(6) 0.5839(7) 0.085(2) Uani 1 1 d .
O13 O -0.3246(8) 0.5970(7) 0.7208(5) 0.0847(17) Uani 1 1 d .
C80 C -0.2393(7) 0.5131(6) 0.5067(6) 0.0450(13) Uani 1 1 d .
F1 F -0.0805(7) 0.5258(7) 0.5417(6) 0.0974(17) Uani 1 1 d .
F2 F -0.3365(7) 0.3925(4) 0.5034(7) 0.106(2) Uani 1 1 d .
F3 F -0.2260(6) 0.5346(5) 0.3806(4) 0.0825(14) 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'
S S 0.1246 0.1234 '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'
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
N11 Ag1 N41 157.76(15) . 1_546
N11 Ag1 N21 79.46(16) . .
N41 Ag1 N21 108.55(17) 1_546 .
N11 Ag1 N51 97.62(15) . 1_546
N41 Ag1 N51 79.60(16) 1_546 1_546
N21 Ag1 N51 165.18(15) . 1_546
N22 C1 N32 108.1(4) . .
N22 C1 N12 112.0(4) . .
N32 C1 N12 109.8(4) . .
N22 C1 C70 110.1(4) . .
N32 C1 C70 108.8(4) . .
N12 C1 C70 108.0(4) . .
N62 C2 N52 109.1(4) . .
N62 C2 N42 108.4(5) . .
N52 C2 N42 109.4(5) . .
N62 C2 C79 115.4(5) . .
N52 C2 C79 104.2(5) . .
N42 C2 C79 110.3(5) . .
N12 C11 C12 107.5(5) . .
N12 C11 H11 126.2 . .
C12 C11 H11 126.2 . .
C11 C12 C13 104.8(5) . .
C11 C12 H12 127.6 . .
C13 C12 H12 127.6 . .
N11 C13 C12 112.5(5) . .
N11 C13 H13 123.8 . .
C12 C13 H13 123.8 . .
C22 C21 N22 107.0(5) . .
C22 C21 H21 126.5 . .
N22 C21 H21 126.5 . .
C21 C22 C23 105.3(5) . .
C21 C22 H22 127.4 . .
C23 C22 H22 127.4 . .
N21 C23 C22 111.9(6) . .
N21 C23 H23 124.0 . .
C22 C23 H23 124.0 . .
C32 C31 N32 107.8(5) . .
C32 C31 H31 126.1 . .
N32 C31 H31 126.1 . .
C31 C32 C33 104.6(5) . .
C31 C32 H32 127.7 . .
C33 C32 H32 127.7 . .
N31 C33 C32 112.8(5) . .
N31 C33 H33 123.6 . .
C32 C33 H33 123.6 . .
C42 C41 N42 106.5(5) . .
C42 C41 H41 126.8 . .
N42 C41 H41 126.8 . .
C41 C42 C43 106.1(5) . .
C41 C42 H42 127.0 . .
C43 C42 H42 127.0 . .
N41 C43 C42 110.9(5) . .
N41 C43 H43 124.5 . .
C42 C43 H43 124.5 . .
C52 C51 N52 110.1(6) . .
C52 C51 H51 125.0 . .
N52 C51 H51 125.0 . .
C51 C52 C53 102.9(7) . .
C51 C52 H52 128.5 . .
C53 C52 H52 128.5 . .
N51 C53 C52 115.3(7) . .
N51 C53 H53 122.3 . .
C52 C53 H53 122.3 . .
N62 C61 C62 103.9(7) . .
N62 C61 H61 128.1 . .
C62 C61 H61 128.1 . .
C61 C62 C63 107.1(7) . .
C61 C62 H62 126.5 . .
C63 C62 H62 126.5 . .
N61 C63 C62 109.1(7) . .
N61 C63 H63 125.5 . .
C62 C63 H63 125.5 . .
O1 C70 C1 109.3(4) . .
O1 C70 H70A 109.8 . .
C1 C70 H70A 109.8 . .
O1 C70 H70B 109.8 . .
C1 C70 H70B 109.8 . .
H70A C70 H70B 108.3 . .
O1 C71 C72 107.6(4) . .
O1 C71 H71A 110.2 . .
C72 C71 H71A 110.2 . .
O1 C71 H71B 110.2 . .
C72 C71 H71B 110.2 . .
H71A C71 H71B 108.5 . .
C73 C72 C77 119.5(5) . .
C73 C72 C71 120.0(5) . .
C77 C72 C71 120.4(5) . .
C72 C73 C74 119.1(6) . .
C72 C73 H73 120.5 . .
C74 C73 H73 120.5 . .
C75 C74 C73 122.3(6) . .
C75 C74 H74 118.9 . .
C73 C74 H74 118.9 . .
C74 C75 C76 120.1(6) . .
C74 C75 H75 119.9 . .
C76 C75 H75 119.9 . .
C75 C76 C77 119.6(6) . .
C75 C76 H76 120.2 . .
C77 C76 H76 120.2 . .
C76 C77 C72 119.3(6) . .
C76 C77 C78 117.1(5) . .
C72 C77 C78 123.4(5) . .
O2 C78 C77 114.6(5) . .
O2 C78 H78A 108.6 . .
C77 C78 H78A 108.6 . .
O2 C78 H78B 108.6 . .
C77 C78 H78B 108.6 . .
H78A C78 H78B 107.6 . .
O2 C79 C2 108.1(5) . .
O2 C79 H79A 110.1 . .
C2 C79 H79A 110.1 . .
O2 C79 H79B 110.1 . .
C2 C79 H79B 110.1 . .
H79A C79 H79B 108.4 . .
C13 N11 N12 104.2(5) . .
C13 N11 Ag1 127.2(4) . .
N12 N11 Ag1 125.6(3) . .
C11 N12 N11 111.0(4) . .
C11 N12 C1 128.9(5) . .
N11 N12 C1 119.9(4) . .
C23 N21 N22 105.9(5) . .
C23 N21 Ag1 129.0(4) . .
N22 N21 Ag1 124.2(3) . .
N21 N22 C21 109.9(4) . .
N21 N22 C1 119.7(4) . .
C21 N22 C1 130.3(5) . .
C33 N31 N32 103.5(4) . .
N31 N32 C31 111.4(4) . .
N31 N32 C1 117.9(4) . .
C31 N32 C1 128.7(4) . .
C43 N41 N42 105.9(4) . .
C43 N41 Ag1 118.8(4) . 1_564
N42 N41 Ag1 115.4(3) . 1_564
N41 N42 C41 110.5(4) . .
N41 N42 C2 120.8(4) . .
C41 N42 C2 127.7(5) . .
C53 N51 N52 103.5(5) . .
C53 N51 Ag1 118.1(4) . 1_564
N52 N51 Ag1 107.6(3) . 1_564
N51 N52 C51 108.0(5) . .
N51 N52 C2 121.4(5) . .
C51 N52 C2 130.0(6) . .
N62 N61 C63 106.4(6) . .
N61 N62 C61 113.5(6) . .
N61 N62 C2 121.6(5) . .
C61 N62 C2 124.9(6) . .
C70 O1 C71 112.4(4) . .
C79 O2 C78 110.0(5) . .
O12 S1 O11 119.5(4) . .
O12 S1 O13 113.4(4) . .
O11 S1 O13 112.3(4) . .
O12 S1 C80 105.1(3) . .
O11 S1 C80 103.8(3) . .
O13 S1 C80 99.9(3) . .
F2 C80 F1 114.1(6) . .
F2 C80 F3 103.9(6) . .
F1 C80 F3 101.0(5) . .
F2 C80 S1 114.6(4) . .
F1 C80 S1 112.0(5) . .
F3 C80 S1 109.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.313(5) .
Ag1 N41 2.340(4) 1_546
Ag1 N21 2.373(5) .
Ag1 N51 2.517(5) 1_546
C1 N22 1.450(7) .
C1 N32 1.455(7) .
C1 N12 1.456(7) .
C1 C70 1.578(5) .
C2 N62 1.434(9) .
C2 N52 1.436(8) .
C2 N42 1.466(7) .
C2 C79 1.587(6) .
C11 N12 1.349(7) .
C11 C12 1.360(8) .
C11 H11 0.9500 .
C12 C13 1.369(8) .
C12 H12 0.9500 .
C13 N11 1.330(7) .
C13 H13 0.9500 .
C21 C22 1.363(8) .
C21 N22 1.364(7) .
C21 H21 0.9500 .
C22 C23 1.383(9) .
C22 H22 0.9500 .
C23 N21 1.303(8) .
C23 H23 0.9500 .
C31 C32 1.337(8) .
C31 N32 1.368(6) .
C31 H31 0.9500 .
C32 C33 1.407(8) .
C32 H32 0.9500 .
C33 N31 1.322(7) .
C33 H33 0.9500 .
C41 C42 1.349(8) .
C41 N42 1.367(7) .
C41 H41 0.9500 .
C42 C43 1.390(8) .
C42 H42 0.9500 .
C43 N41 1.309(7) .
C43 H43 0.9500 .
C51 C52 1.336(12) .
C51 N52 1.383(9) .
C51 H51 0.9500 .
C52 C53 1.342(11) .
C52 H52 0.9500 .
C53 N51 1.334(8) .
C53 H53 0.9500 .
C61 N62 1.373(8) .
C61 C62 1.373(12) .
C61 H61 0.9500 .
C62 C63 1.403(12) .
C62 H62 0.9500 .
C63 N61 1.332(8) .
C63 H63 0.9500 .
C70 O1 1.400(6) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 O1 1.429(5) .
C71 C72 1.497(7) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.374(10) .
C72 C77 1.418(8) .
C73 C74 1.374(9) .
C73 H73 0.9500 .
C74 C75 1.358(10) .
C74 H74 0.9500 .
C75 C76 1.371(10) .
C75 H75 0.9500 .
C76 C77 1.395(8) .
C76 H76 0.9500 .
C77 C78 1.530(9) .
C78 O2 1.429(6) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 O2 1.353(8) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
N11 N12 1.353(6) .
N21 N22 1.360(7) .
N31 N32 1.363(6) .
N41 N42 1.349(6) .
N41 Ag1 2.340(4) 1_564
N51 N52 1.356(7) .
N51 Ag1 2.517(5) 1_564
N61 N62 1.308(9) .
S1 O12 1.399(6) .
S1 O11 1.408(5) .
S1 O13 1.458(6) .
S1 C80 1.816(6) .
C80 F2 1.285(7) .
C80 F1 1.319(7) .
C80 F3 1.364(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N12 C11 C12 C13 0.5(6) . .
C11 C12 C13 N11 -0.6(7) . .
N22 C21 C22 C23 0.5(7) . .
C21 C22 C23 N21 -1.2(7) . .
N32 C31 C32 C33 1.6(6) . .
C31 C32 C33 N31 0.0(6) . .
N42 C41 C42 C43 2.7(7) . .
C41 C42 C43 N41 -1.1(7) . .
N52 C51 C52 C53 -3.0(9) . .
C51 C52 C53 N51 4.3(10) . .
N62 C61 C62 C63 -0.7(9) . .
C61 C62 C63 N61 -0.4(9) . .
N22 C1 C70 O1 60.9(5) . .
N32 C1 C70 O1 -57.4(5) . .
N12 C1 C70 O1 -176.5(4) . .
O1 C71 C72 C73 108.2(6) . .
O1 C71 C72 C77 -69.5(6) . .
C77 C72 C73 C74 0.2(9) . .
C71 C72 C73 C74 -177.6(5) . .
C72 C73 C74 C75 -0.1(10) . .
C73 C74 C75 C76 1.5(11) . .
C74 C75 C76 C77 -3.0(10) . .
C75 C76 C77 C72 3.1(8) . .
C75 C76 C77 C78 177.9(6) . .
C73 C72 C77 C76 -1.7(8) . .
C71 C72 C77 C76 176.1(5) . .
C73 C72 C77 C78 -176.1(6) . .
C71 C72 C77 C78 1.7(8) . .
C76 C77 C78 O2 50.7(7) . .
C72 C77 C78 O2 -134.8(5) . .
N62 C2 C79 O2 -46.4(8) . .
N52 C2 C79 O2 -165.9(5) . .
N42 C2 C79 O2 76.8(7) . .
C12 C13 N11 N12 0.5(6) . .
C12 C13 N11 Ag1 161.4(4) . .
N41 Ag1 N11 C13 111.4(5) 1_546 .
N21 Ag1 N11 C13 -135.1(5) . .
N51 Ag1 N11 C13 30.2(5) 1_546 .
N41 Ag1 N11 N12 -91.6(5) 1_546 .
N21 Ag1 N11 N12 22.0(4) . .
N51 Ag1 N11 N12 -172.7(4) 1_546 .
C12 C11 N12 N11 -0.3(6) . .
C12 C11 N12 C1 -176.3(5) . .
C13 N11 N12 C11 -0.1(6) . .
Ag1 N11 N12 C11 -161.4(4) . .
C13 N11 N12 C1 176.3(4) . .
Ag1 N11 N12 C1 15.0(6) . .
N22 C1 N12 C11 108.7(6) . .
N32 C1 N12 C11 -131.3(5) . .
C70 C1 N12 C11 -12.8(7) . .
N22 C1 N12 N11 -67.0(6) . .
N32 C1 N12 N11 53.0(6) . .
C70 C1 N12 N11 171.5(4) . .
C22 C23 N21 N22 1.3(7) . .
C22 C23 N21 Ag1 -168.6(4) . .
N11 Ag1 N21 C23 145.3(6) . .
N41 Ag1 N21 C23 -56.1(6) 1_546 .
N51 Ag1 N21 C23 65.5(10) 1_546 .
N11 Ag1 N21 N22 -22.8(4) . .
N41 Ag1 N21 N22 135.7(4) 1_546 .
N51 Ag1 N21 N22 -102.7(7) 1_546 .
C23 N21 N22 C21 -0.9(6) . .
Ag1 N21 N22 C21 169.6(4) . .
C23 N21 N22 C1 176.2(5) . .
Ag1 N21 N22 C1 -13.3(7) . .
C22 C21 N22 N21 0.2(6) . .
C22 C21 N22 C1 -176.5(5) . .
N32 C1 N22 N21 -55.7(6) . .
N12 C1 N22 N21 65.4(6) . .
C70 C1 N22 N21 -174.5(5) . .
N32 C1 N22 C21 120.8(6) . .
N12 C1 N22 C21 -118.2(6) . .
C70 C1 N22 C21 2.0(7) . .
C32 C33 N31 N32 -1.5(6) . .
C33 N31 N32 C31 2.6(5) . .
C33 N31 N32 C1 167.9(4) . .
C32 C31 N32 N31 -2.7(6) . .
C32 C31 N32 C1 -166.1(5) . .
N22 C1 N32 N31 171.9(4) . .
N12 C1 N32 N31 49.5(5) . .
C70 C1 N32 N31 -68.5(5) . .
N22 C1 N32 C31 -25.7(6) . .
N12 C1 N32 C31 -148.1(5) . .
C70 C1 N32 C31 93.9(6) . .
C42 C43 N41 N42 -1.0(7) . .
C42 C43 N41 Ag1 130.8(5) . 1_564
C43 N41 N42 C41 2.7(6) . .
Ag1 N41 N42 C41 -131.0(4) 1_564 .
C43 N41 N42 C2 172.6(6) . .
Ag1 N41 N42 C2 39.0(7) 1_564 .
C42 C41 N42 N41 -3.4(7) . .
C42 C41 N42 C2 -172.5(6) . .
N62 C2 N42 N41 -86.2(6) . .
N52 C2 N42 N41 32.7(8) . .
C79 C2 N42 N41 146.7(5) . .
N62 C2 N42 C41 81.9(7) . .
N52 C2 N42 C41 -159.2(6) . .
C79 C2 N42 C41 -45.3(8) . .
C52 C53 N51 N52 -3.9(8) . .
C52 C53 N51 Ag1 114.9(6) . 1_564
C53 N51 N52 C51 1.7(7) . .
Ag1 N51 N52 C51 -124.0(5) 1_564 .
C53 N51 N52 C2 173.9(5) . .
Ag1 N51 N52 C2 48.1(6) 1_564 .
C52 C51 N52 N51 0.8(9) . .
C52 C51 N52 C2 -170.4(7) . .
N62 C2 N52 N51 27.6(7) . .
N42 C2 N52 N51 -90.7(6) . .
C79 C2 N52 N51 151.4(5) . .
N62 C2 N52 C51 -162.1(7) . .
N42 C2 N52 C51 79.5(8) . .
C79 C2 N52 C51 -38.4(9) . .
C62 C63 N61 N62 1.5(8) . .
C63 N61 N62 C61 -2.0(8) . .
C63 N61 N62 C2 179.2(5) . .
C62 C61 N62 N61 1.7(8) . .
C62 C61 N62 C2 -179.6(6) . .
N52 C2 N62 N61 -97.6(7) . .
N42 C2 N62 N61 21.5(7) . .
C79 C2 N62 N61 145.6(6) . .
N52 C2 N62 C61 83.9(7) . .
N42 C2 N62 C61 -157.1(5) . .
C79 C2 N62 C61 -33.0(8) . .
C1 C70 O1 C71 114.0(5) . .
C72 C71 O1 C70 178.8(4) . .
C2 C79 O2 C78 171.8(5) . .
C77 C78 O2 C79 74.7(7) . .
O12 S1 C80 F2 -179.7(6) . .
O11 S1 C80 F2 -53.4(6) . .
O13 S1 C80 F2 62.6(6) . .
O12 S1 C80 F1 48.3(6) . .
O11 S1 C80 F1 174.5(5) . .
O13 S1 C80 F1 -69.5(5) . .
O12 S1 C80 F3 -63.2(5) . .
O11 S1 C80 F3 63.1(5) . .
O13 S1 C80 F3 179.1(5) . .
