#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311744.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_4311744
loop_
_publ_author_name
'Daniel L. Reger'
'Russell P. Watson'
'James R. Gardinier'
'Mark D. Smith'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Impact of Variations in Design of Flexible Bitopic Bis(pyrazolyl)methane
 Ligands and Counterions on the Structures of Silver(I) Complexes:
 Dominance of Cyclic Dimeric Architecture
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6609
_journal_page_last               6619
_journal_paper_doi               10.1021/ic0491377
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
; 
(C32 H36 Ag2 N16), 2 (C F3 O3 S), 0.5 (C H2 Cl2), 
unknown solvate 
;
_chemical_formula_sum            'C34.5 H37 Ag2 Cl F6 N16 O6 S2'
_chemical_formula_weight         1201.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 102.2470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.782(2)
_cell_length_b                   11.1242(6)
_cell_length_c                   21.7275(11)
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.390
_cell_measurement_theta_min      2.388
_cell_volume                     9632.7(9)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40331
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular, cleaved'
_exptl_crystal_F_000             4808
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9863
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0299
_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)+(0.0416P)²+10.8744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                8721
_reflns_number_total             9863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0491377si20040701_112418_2.cif
_cod_data_source_block           2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34.50 H37 Ag2 Cl F6 N16 O6 S2'
_cod_database_code               4311744
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.360345(4) 0.281195(17) 0.396694(10) 0.03897(6) Uani 1 1 d . . .
Ag2 Ag 0.348356(4) 0.780815(15) 0.271353(8) 0.03184(6) Uani 1 1 d . . .
C1 C 0.29374(5) 0.45799(19) 0.41814(10) 0.0273(4) Uani 1 1 d . . .
H1 H 0.2725 0.4964 0.4243 0.033 Uiso 1 1 calc R . .
C2 C 0.32041(5) 0.55503(19) 0.42834(10) 0.0281(4) Uani 1 1 d . . .
H2A H 0.3415 0.5214 0.4200 0.034 Uiso 1 1 calc R . .
H2B H 0.3248 0.5814 0.4729 0.034 Uiso 1 1 calc R . .
C3 C 0.30992(5) 0.66404(19) 0.38540(10) 0.0275(4) Uani 1 1 d . . .
H3A H 0.3158 0.6499 0.3441 0.033 Uiso 1 1 calc R . .
H3B H 0.2853 0.6750 0.3783 0.033 Uiso 1 1 calc R . .
C4 C 0.32751(5) 0.77674(18) 0.41538(10) 0.0271(4) Uani 1 1 d . . .
H4 H 0.3220 0.7842 0.4579 0.033 Uiso 1 1 calc R . .
C5 C 0.42571(5) 0.3566(2) 0.33022(10) 0.0290(4) Uani 1 1 d . . .
H5 H 0.4466 0.3714 0.3141 0.035 Uiso 1 1 calc R . .
C6 C 0.39653(5) 0.4025(2) 0.28038(10) 0.0296(4) Uani 1 1 d . . .
H6A H 0.3754 0.3933 0.2956 0.036 Uiso 1 1 calc R . .
H6B H 0.3946 0.3540 0.2416 0.036 Uiso 1 1 calc R . .
C7 C 0.40142(5) 0.53499(19) 0.26525(10) 0.0302(5) Uani 1 1 d . . .
H7A H 0.3911 0.5862 0.2933 0.036 Uiso 1 1 calc R . .
H7B H 0.4257 0.5534 0.2735 0.036 Uiso 1 1 calc R . .
C8 C 0.38571(5) 0.5645(2) 0.19684(10) 0.0308(5) Uani 1 1 d . . .
H8 H 0.3952 0.5062 0.1702 0.037 Uiso 1 1 calc R . .
C11 C 0.28522(7) 0.3375(2) 0.51078(11) 0.0394(5) Uani 1 1 d . . .
H11 H 0.2648 0.3729 0.5159 0.047 Uiso 1 1 calc R . .
C12 C 0.30322(8) 0.2513(3) 0.54826(13) 0.0464(6) Uani 1 1 d . . .
H12 H 0.2979 0.2148 0.5844 0.056 Uiso 1 1 calc R . .
C13 C 0.33061(7) 0.2286(2) 0.52267(12) 0.0399(6) Uani 1 1 d . . .
H13 H 0.3476 0.1716 0.5390 0.048 Uiso 1 1 calc R . .
C21 C 0.25678(5) 0.3903(2) 0.31620(10) 0.0339(5) Uani 1 1 d . . .
H21 H 0.2356 0.4109 0.3247 0.041 Uiso 1 1 calc R . .
C22 C 0.26220(6) 0.3374(2) 0.26290(11) 0.0376(5) Uani 1 1 d . . .
H22 H 0.2459 0.3134 0.2270 0.045 Uiso 1 1 calc R . .
C23 C 0.29689(6) 0.3261(2) 0.27247(11) 0.0338(5) Uani 1 1 d . . .
H23 H 0.3082 0.2922 0.2427 0.041 Uiso 1 1 calc R . .
C31 C 0.30077(5) 0.9806(2) 0.40348(11) 0.0314(5) Uani 1 1 d . . .
H31 H 0.2956 0.9865 0.4440 0.038 Uiso 1 1 calc R . .
C32 C 0.29486(6) 1.0660(2) 0.35744(11) 0.0327(5) Uani 1 1 d . . .
H32 H 0.2849 1.1428 0.3592 0.039 Uiso 1 1 calc R . .
C33 C 0.30659(5) 1.0168(2) 0.30750(10) 0.0301(4) Uani 1 1 d . . .
H33 H 0.3059 1.0566 0.2685 0.036 Uiso 1 1 calc R . .
C41 C 0.38641(6) 0.8013(3) 0.47755(12) 0.0427(6) Uani 1 1 d . . .
H41 H 0.3817 0.8259 0.5166 0.051 Uiso 1 1 calc R . .
C42 C 0.41717(7) 0.7909(3) 0.46389(13) 0.0485(7) Uani 1 1 d . . .
H42 H 0.4383 0.8062 0.4911 0.058 Uiso 1 1 calc R . .
C43 C 0.41124(6) 0.7532(2) 0.40156(12) 0.0360(5) Uani 1 1 d . . .
H43 H 0.4284 0.7388 0.3788 0.043 Uiso 1 1 calc R . .
C51 C 0.44653(6) 0.1444(2) 0.33219(11) 0.0371(5) Uani 1 1 d . . .
H51 H 0.4679 0.1598 0.3231 0.045 Uiso 1 1 calc R . .
C52 C 0.43336(7) 0.0342(2) 0.34049(14) 0.0496(7) Uani 1 1 d . . .
H52 H 0.4435 -0.0421 0.3382 0.060 Uiso 1 1 calc R . .
C53 C 0.40201(7) 0.0575(2) 0.35293(15) 0.0500(7) Uani 1 1 d . . .
H53 H 0.3870 -0.0028 0.3611 0.060 Uiso 1 1 calc R . .
C61 C 0.45807(6) 0.4659(2) 0.42503(12) 0.0410(6) Uani 1 1 d . . .
H61 H 0.4794 0.4683 0.4142 0.049 Uiso 1 1 calc R . .
C62 C 0.45037(6) 0.5084(3) 0.47935(12) 0.0466(6) Uani 1 1 d . . .
H62 H 0.4650 0.5464 0.5137 0.056 Uiso 1 1 calc R . .
C63 C 0.41655(6) 0.4840(2) 0.47340(11) 0.0376(5) Uani 1 1 d . . .
H63 H 0.4042 0.5029 0.5045 0.045 Uiso 1 1 calc R . .
C71 C 0.41275(7) 0.7123(2) 0.13612(13) 0.0438(6) Uani 1 1 d . . .
H71 H 0.4199 0.6582 0.1078 0.053 Uiso 1 1 calc R . .
C72 C 0.41842(7) 0.8325(3) 0.14004(15) 0.0539(7) Uani 1 1 d . . .
H72 H 0.4302 0.8792 0.1152 0.065 Uiso 1 1 calc R . .
C73 C 0.40341(7) 0.8729(2) 0.18774(14) 0.0455(6) Uani 1 1 d . . .
H73 H 0.4033 0.9544 0.2007 0.055 Uiso 1 1 calc R . .
C81 C 0.33170(6) 0.4711(2) 0.13939(11) 0.0364(5) Uani 1 1 d . . .
H81 H 0.3406 0.4180 0.1128 0.044 Uiso 1 1 calc R . .
C82 C 0.29889(6) 0.4829(2) 0.14187(12) 0.0407(6) Uani 1 1 d . . .
H82 H 0.2803 0.4402 0.1179 0.049 Uiso 1 1 calc R . .
C83 C 0.29832(6) 0.5712(2) 0.18726(11) 0.0362(5) Uani 1 1 d . . .
H83 H 0.2785 0.5991 0.1991 0.043 Uiso 1 1 calc R . .
N11 N 0.33043(5) 0.29658(18) 0.47209(10) 0.0355(4) Uani 1 1 d . . .
N12 N 0.30195(4) 0.36272(16) 0.46539(8) 0.0284(4) Uani 1 1 d . . .
N21 N 0.31218(4) 0.36849(17) 0.32813(9) 0.0298(4) Uani 1 1 d . . .
N22 N 0.28688(4) 0.40839(16) 0.35482(8) 0.0269(4) Uani 1 1 d . . .
N31 N 0.31901(4) 0.90688(16) 0.32098(8) 0.0278(4) Uani 1 1 d . . .
N32 N 0.31528(4) 0.88607(16) 0.38093(8) 0.0265(4) Uani 1 1 d . . .
N41 N 0.37878(5) 0.73985(17) 0.37776(9) 0.0297(4) Uani 1 1 d . . .
N42 N 0.36368(4) 0.77010(16) 0.42541(8) 0.0281(4) Uani 1 1 d . . .
N51 N 0.39554(5) 0.17442(19) 0.35201(11) 0.0413(5) Uani 1 1 d . . .
N52 N 0.42346(4) 0.22708(17) 0.33924(9) 0.0305(4) Uani 1 1 d . . .
N61 N 0.40355(5) 0.43107(17) 0.41926(9) 0.0318(4) Uani 1 1 d . . .
N62 N 0.42961(4) 0.41999(17) 0.38987(9) 0.0298(4) Uani 1 1 d . . .
N71 N 0.38928(5) 0.78334(17) 0.21294(10) 0.0364(4) Uani 1 1 d . . .
N72 N 0.39509(5) 0.68406(18) 0.17985(9) 0.0320(4) Uani 1 1 d . . .
N81 N 0.32911(5) 0.61118(17) 0.21192(9) 0.0320(4) Uani 1 1 d . . .
N82 N 0.34955(5) 0.54883(16) 0.18178(8) 0.0301(4) Uani 1 1 d . . .
S1 S 0.291940(14) 0.14544(5) 0.08130(3) 0.03259(12) Uani 1 1 d . . .
O1 O 0.27760(4) 0.04594(16) 0.04211(8) 0.0420(4) Uani 1 1 d . . .
O2 O 0.30396(5) 0.24267(16) 0.04848(9) 0.0442(4) Uani 1 1 d . . .
O3 O 0.27395(4) 0.17920(17) 0.12882(8) 0.0428(4) Uani 1 1 d . . .
C91 C 0.33039(6) 0.0815(2) 0.12742(12) 0.0401(6) Uani 1 1 d . . .
F1 F 0.34635(4) 0.15798(18) 0.17055(8) 0.0594(4) Uani 1 1 d . . .
F2 F 0.32404(4) -0.01746(16) 0.15811(7) 0.0538(4) Uani 1 1 d . . .
F3 F 0.35151(4) 0.04953(15) 0.09123(8) 0.0533(4) Uani 1 1 d . . .
S2 S 0.452651(15) 0.34381(5) 0.14873(3) 0.03496(13) Uani 1 1 d . . .
O4 O 0.42196(5) 0.38464(17) 0.10835(8) 0.0462(4) Uani 1 1 d . . .
O5 O 0.45806(5) 0.38927(18) 0.21188(8) 0.0486(5) Uani 1 1 d . . .
O6 O 0.48156(5) 0.34239(19) 0.12073(10) 0.0561(5) Uani 1 1 d . . .
C92 C 0.44481(6) 0.1849(2) 0.15847(11) 0.0366(5) Uani 1 1 d . . .
F4 F 0.47070(4) 0.13147(16) 0.19576(7) 0.0537(4) Uani 1 1 d . . .
F5 F 0.43875(5) 0.12628(15) 0.10400(7) 0.0613(5) Uani 1 1 d . . .
F6 F 0.41837(4) 0.16871(14) 0.18440(8) 0.0505(4) Uani 1 1 d . . .
C1S C 0.5011(3) 0.6368(5) 0.2573(5) 0.0668(17) Uiso 0.50 1 d PD A -1
H1S1 H 0.4805 0.6059 0.2291 0.080 Uiso 0.50 1 calc PR A -1
H1S2 H 0.5163 0.5677 0.2698 0.080 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.49059(7) 0.6917(4) 0.32141(18) 0.1057(10) Uani 0.50 1 d PD A -1
Cl2 Cl 0.52030(8) 0.7363(3) 0.2152(2) 0.1102(12) Uani 0.50 1 d PD A -1
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'
Cl Cl 0.1484 0.1585 '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
N51 Ag1 N11 148.69(8) . . ?
N51 Ag1 N61 86.94(7) . . ?
N11 Ag1 N61 106.67(7) . . ?
N51 Ag1 N21 117.43(7) . . ?
N11 Ag1 N21 85.55(6) . . ?
N61 Ag1 N21 108.30(6) . . ?
N31 Ag2 N71 140.79(6) . . ?
N31 Ag2 N81 128.13(6) . . ?
N71 Ag2 N81 84.41(7) . . ?
N31 Ag2 N41 82.95(6) . . ?
N71 Ag2 N41 104.13(7) . . ?
N81 Ag2 N41 114.90(7) . . ?
N22 C1 N12 111.01(17) . . ?
N22 C1 C2 113.40(17) . . ?
N12 C1 C2 111.28(17) . . ?
N22 C1 H1 106.9 . . ?
N12 C1 H1 106.9 . . ?
C2 C1 H1 106.9 . . ?
C1 C2 C3 112.04(17) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 110.23(17) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N42 C4 N32 110.27(17) . . ?
N42 C4 C3 113.31(17) . . ?
N32 C4 C3 112.87(18) . . ?
N42 C4 H4 106.6 . . ?
N32 C4 H4 106.6 . . ?
C3 C4 H4 106.6 . . ?
N62 C5 N52 110.92(18) . . ?
N62 C5 C6 113.19(17) . . ?
N52 C5 C6 111.46(17) . . ?
N62 C5 H5 107.0 . . ?
N52 C5 H5 107.0 . . ?
C6 C5 H5 107.0 . . ?
C5 C6 C7 111.02(18) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 111.65(18) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N82 C8 N72 111.21(18) . . ?
N82 C8 C7 113.00(18) . . ?
N72 C8 C7 111.45(18) . . ?
N82 C8 H8 106.9 . . ?
N72 C8 H8 106.9 . . ?
C7 C8 H8 106.9 . . ?
N12 C11 C12 106.9(2) . . ?
N12 C11 H11 126.5 . . ?
C12 C11 H11 126.5 . . ?
C11 C12 C13 105.6(2) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 H12 127.2 . . ?
N11 C13 C12 111.5(2) . . ?
N11 C13 H13 124.2 . . ?
C12 C13 H13 124.2 . . ?
N22 C21 C22 107.7(2) . . ?
N22 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
C21 C22 C23 104.8(2) . . ?
C21 C22 H22 127.6 . . ?
C23 C22 H22 127.6 . . ?
N21 C23 C22 111.8(2) . . ?
N21 C23 H23 124.1 . . ?
C22 C23 H23 124.1 . . ?
N32 C31 C32 107.45(19) . . ?
N32 C31 H31 126.3 . . ?
C32 C31 H31 126.3 . . ?
C31 C32 C33 105.17(19) . . ?
C31 C32 H32 127.4 . . ?
C33 C32 H32 127.4 . . ?
N31 C33 C32 111.61(19) . . ?
N31 C33 H33 124.2 . . ?
C32 C33 H33 124.2 . . ?
N42 C41 C42 107.3(2) . . ?
N42 C41 H41 126.3 . . ?
C42 C41 H41 126.3 . . ?
C41 C42 C43 105.2(2) . . ?
C41 C42 H42 127.4 . . ?
C43 C42 H42 127.4 . . ?
N41 C43 C42 111.6(2) . . ?
N41 C43 H43 124.2 . . ?
C42 C43 H43 124.2 . . ?
N52 C51 C52 107.1(2) . . ?
N52 C51 H51 126.5 . . ?
C52 C51 H51 126.5 . . ?
C51 C52 C53 105.3(2) . . ?
C51 C52 H52 127.4 . . ?
C53 C52 H52 127.4 . . ?
N51 C53 C52 111.7(2) . . ?
N51 C53 H53 124.2 . . ?
C52 C53 H53 124.2 . . ?
N62 C61 C62 107.0(2) . . ?
N62 C61 H61 126.5 . . ?
C62 C61 H61 126.5 . . ?
C61 C62 C63 105.0(2) . . ?
C61 C62 H62 127.5 . . ?
C63 C62 H62 127.5 . . ?
N61 C63 C62 112.0(2) . . ?
N61 C63 H63 124.0 . . ?
C62 C63 H63 124.0 . . ?
N72 C71 C72 107.2(2) . . ?
N72 C71 H71 126.4 . . ?
C72 C71 H71 126.4 . . ?
C71 C72 C73 105.7(2) . . ?
C71 C72 H72 127.2 . . ?
C73 C72 H72 127.2 . . ?
N71 C73 C72 111.4(2) . . ?
N71 C73 H73 124.3 . . ?
C72 C73 H73 124.3 . . ?
C82 C81 N82 107.7(2) . . ?
C82 C81 H81 126.2 . . ?
N82 C81 H81 126.2 . . ?
C81 C82 C83 105.1(2) . . ?
C81 C82 H82 127.5 . . ?
C83 C82 H82 127.5 . . ?
N81 C83 C82 111.3(2) . . ?
N81 C83 H83 124.3 . . ?
C82 C83 H83 124.3 . . ?
C13 N11 N12 104.56(19) . . ?
C13 N11 Ag1 130.46(17) . . ?
N12 N11 Ag1 123.23(14) . . ?
C11 N12 N11 111.42(19) . . ?
C11 N12 C1 126.14(19) . . ?
N11 N12 C1 122.09(17) . . ?
C23 N21 N22 104.62(18) . . ?
C23 N21 Ag1 125.94(15) . . ?
N22 N21 Ag1 117.48(13) . . ?
C21 N22 N21 111.04(18) . . ?
C21 N22 C1 127.83(18) . . ?
N21 N22 C1 121.08(17) . . ?
C33 N31 N32 104.59(17) . . ?
C33 N31 Ag2 132.82(14) . . ?
N32 N31 Ag2 121.88(13) . . ?
C31 N32 N31 111.18(17) . . ?
C31 N32 C4 126.29(18) . . ?
N31 N32 C4 122.45(16) . . ?
C43 N41 N42 104.64(18) . . ?
C43 N41 Ag2 128.21(15) . . ?
N42 N41 Ag2 117.31(13) . . ?
C41 N42 N41 111.31(19) . . ?
C41 N42 C4 127.64(19) . . ?
N41 N42 C4 120.79(17) . . ?
C53 N51 N52 104.65(19) . . ?
C53 N51 Ag1 131.15(18) . . ?
N52 N51 Ag1 120.11(15) . . ?
C51 N52 N51 111.34(19) . . ?
C51 N52 C5 126.40(19) . . ?
N51 N52 C5 122.11(17) . . ?
C63 N61 N62 104.67(18) . . ?
C63 N61 Ag1 129.02(16) . . ?
N62 N61 Ag1 117.08(13) . . ?
C61 N62 N61 111.42(18) . . ?
C61 N62 C5 127.39(18) . . ?
N61 N62 C5 121.01(17) . . ?
C73 N71 N72 104.5(2) . . ?
C73 N71 Ag2 131.80(17) . . ?
N72 N71 Ag2 120.50(14) . . ?
C71 N72 N71 111.2(2) . . ?
C71 N72 C8 127.0(2) . . ?
N71 N72 C8 121.49(18) . . ?
C83 N81 N82 104.98(18) . . ?
C83 N81 Ag2 132.22(16) . . ?
N82 N81 Ag2 120.91(13) . . ?
N81 N82 C81 110.95(19) . . ?
N81 N82 C8 121.97(17) . . ?
C81 N82 C8 127.04(19) . . ?
O2 S1 O3 116.06(11) . . ?
O2 S1 O1 115.01(11) . . ?
O3 S1 O1 114.81(10) . . ?
O2 S1 C91 102.88(11) . . ?
O3 S1 C91 102.61(11) . . ?
O1 S1 C91 102.68(11) . . ?
F1 C91 F3 107.81(19) . . ?
F1 C91 F2 107.0(2) . . ?
F3 C91 F2 107.0(2) . . ?
F1 C91 S1 112.00(19) . . ?
F3 C91 S1 111.68(17) . . ?
F2 C91 S1 111.14(16) . . ?
O5 S2 O6 115.81(12) . . ?
O5 S2 O4 114.12(11) . . ?
O6 S2 O4 115.49(12) . . ?
O5 S2 C92 103.10(11) . . ?
O6 S2 C92 102.65(12) . . ?
O4 S2 C92 103.06(11) . . ?
F4 C92 F5 107.3(2) . . ?
F4 C92 F6 106.99(19) . . ?
F5 C92 F6 107.3(2) . . ?
F4 C92 S2 111.71(17) . . ?
F5 C92 S2 112.21(17) . . ?
F6 C92 S2 111.06(17) . . ?
Cl1 C1S Cl2 115.9(4) . . ?
Cl1 C1S H1S1 108.3 . . ?
Cl2 C1S H1S1 108.3 . . ?
Cl1 C1S H1S2 108.3 . . ?
Cl2 C1S H1S2 108.3 . . ?
H1S1 C1S H1S2 107.4 . . ?
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 N51 2.237(2) . ?
Ag1 N11 2.247(2) . ?
Ag1 N61 2.3998(19) . ?
Ag1 N21 2.4039(18) . ?
Ag2 N31 2.2603(17) . ?
Ag2 N71 2.301(2) . ?
Ag2 N81 2.3269(19) . ?
Ag2 N41 2.4239(19) . ?
C1 N22 1.453(3) . ?
C1 N12 1.464(3) . ?
C1 C2 1.515(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.534(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N42 1.447(3) . ?
C4 N32 1.459(3) . ?
C4 H4 1.0000 . ?
C5 N62 1.454(3) . ?
C5 N52 1.460(3) . ?
C5 C6 1.518(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.532(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N82 1.452(3) . ?
C8 N72 1.453(3) . ?
C8 H8 1.0000 . ?
C11 N12 1.343(3) . ?
C11 C12 1.367(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9500 . ?
C13 N11 1.333(3) . ?
C13 H13 0.9500 . ?
C21 N22 1.347(3) . ?
C21 C22 1.358(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 N21 1.324(3) . ?
C23 H23 0.9500 . ?
C31 N32 1.348(3) . ?
C31 C32 1.364(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 N31 1.332(3) . ?
C33 H33 0.9500 . ?
C41 N42 1.348(3) . ?
C41 C42 1.354(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 N41 1.324(3) . ?
C43 H43 0.9500 . ?
C51 N52 1.348(3) . ?
C51 C52 1.365(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(4) . ?
C52 H52 0.9500 . ?
C53 N51 1.326(3) . ?
C53 H53 0.9500 . ?
C61 N62 1.347(3) . ?
C61 C62 1.368(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(4) . ?
C62 H62 0.9500 . ?
C63 N61 1.321(3) . ?
C63 H63 0.9500 . ?
C71 N72 1.346(3) . ?
C71 C72 1.356(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.386(4) . ?
C72 H72 0.9500 . ?
C73 N71 1.326(3) . ?
C73 H73 0.9500 . ?
C81 C82 1.357(4) . ?
C81 N82 1.357(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.396(4) . ?
C82 H82 0.9500 . ?
C83 N81 1.333(3) . ?
C83 H83 0.9500 . ?
N11 N12 1.356(3) . ?
N21 N22 1.361(2) . ?
N31 N32 1.363(2) . ?
N41 N42 1.354(2) . ?
N51 N52 1.361(3) . ?
N61 N62 1.356(2) . ?
N71 N72 1.366(3) . ?
N81 N82 1.355(2) . ?
S1 O2 1.4377(18) . ?
S1 O3 1.4377(16) . ?
S1 O1 1.4425(17) . ?
S1 C91 1.817(3) . ?
C91 F1 1.329(3) . ?
C91 F3 1.332(3) . ?
C91 F2 1.340(3) . ?
S2 O5 1.4348(18) . ?
S2 O6 1.4369(18) . ?
S2 O4 1.4412(19) . ?
S2 C92 1.817(3) . ?
C92 F4 1.327(3) . ?
C92 F5 1.328(3) . ?
C92 F6 1.330(3) . ?
C1S Cl1 1.657(9) . ?
C1S Cl2 1.727(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
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
N22 C1 C2 C3 62.2(2) . . . . ?
N12 C1 C2 C3 -171.86(17) . . . . ?
C1 C2 C3 C4 153.63(17) . . . . ?
C2 C3 C4 N42 61.4(2) . . . . ?
C2 C3 C4 N32 -172.38(16) . . . . ?
N62 C5 C6 C7 61.4(2) . . . . ?
N52 C5 C6 C7 -172.76(17) . . . . ?
C5 C6 C7 C8 148.49(18) . . . . ?
C6 C7 C8 N82 63.4(2) . . . . ?
C6 C7 C8 N72 -170.53(17) . . . . ?
N12 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 N11 0.4(3) . . . . ?
N22 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 N21 0.3(3) . . . . ?
N32 C31 C32 C33 0.0(2) . . . . ?
C31 C32 C33 N31 0.3(3) . . . . ?
N42 C41 C42 C43 0.4(3) . . . . ?
C41 C42 C43 N41 -0.5(3) . . . . ?
N52 C51 C52 C53 -0.4(3) . . . . ?
C51 C52 C53 N51 0.6(4) . . . . ?
N62 C61 C62 C63 0.3(3) . . . . ?
C61 C62 C63 N61 -0.6(3) . . . . ?
N72 C71 C72 C73 0.1(3) . . . . ?
C71 C72 C73 N71 0.5(4) . . . . ?
N82 C81 C82 C83 0.3(3) . . . . ?
C81 C82 C83 N81 -0.5(3) . . . . ?
C12 C13 N11 N12 -0.7(3) . . . . ?
C12 C13 N11 Ag1 -165.61(19) . . . . ?
N51 Ag1 N11 C13 9.6(3) . . . . ?
N61 Ag1 N11 C13 -103.0(2) . . . . ?
N21 Ag1 N11 C13 149.2(2) . . . . ?
N51 Ag1 N11 N12 -152.86(16) . . . . ?
N61 Ag1 N11 N12 94.49(17) . . . . ?
N21 Ag1 N11 N12 -13.29(17) . . . . ?
C12 C11 N12 N11 -0.4(3) . . . . ?
C12 C11 N12 C1 -173.7(2) . . . . ?
C13 N11 N12 C11 0.7(3) . . . . ?
Ag1 N11 N12 C11 167.01(16) . . . . ?
C13 N11 N12 C1 174.3(2) . . . . ?
Ag1 N11 N12 C1 -19.4(3) . . . . ?
N22 C1 N12 C11 -120.2(2) . . . . ?
C2 C1 N12 C11 112.5(2) . . . . ?
N22 C1 N12 N11 67.2(2) . . . . ?
C2 C1 N12 N11 -60.1(3) . . . . ?
C22 C23 N21 N22 -0.3(3) . . . . ?
C22 C23 N21 Ag1 140.77(17) . . . . ?
N51 Ag1 N21 C23 28.0(2) . . . . ?
N11 Ag1 N21 C23 -129.64(19) . . . . ?
N61 Ag1 N21 C23 124.26(18) . . . . ?
N51 Ag1 N21 N22 164.78(14) . . . . ?
N11 Ag1 N21 N22 7.10(15) . . . . ?
N61 Ag1 N21 N22 -99.00(15) . . . . ?
C22 C21 N22 N21 0.0(3) . . . . ?
C22 C21 N22 C1 -177.3(2) . . . . ?
C23 N21 N22 C21 0.2(2) . . . . ?
Ag1 N21 N22 C21 -144.84(15) . . . . ?
C23 N21 N22 C1 177.73(18) . . . . ?
Ag1 N21 N22 C1 32.7(2) . . . . ?
N12 C1 N22 C21 101.9(2) . . . . ?
C2 C1 N22 C21 -132.0(2) . . . . ?
N12 C1 N22 N21 -75.2(2) . . . . ?
C2 C1 N22 N21 50.9(3) . . . . ?
C32 C33 N31 N32 -0.4(2) . . . . ?
C32 C33 N31 Ag2 -170.50(15) . . . . ?
N71 Ag2 N31 C33 36.5(2) . . . . ?
N81 Ag2 N31 C33 -103.5(2) . . . . ?
N41 Ag2 N31 C33 140.2(2) . . . . ?
N71 Ag2 N31 N32 -132.25(15) . . . . ?
N81 Ag2 N31 N32 87.74(16) . . . . ?
N41 Ag2 N31 N32 -28.51(15) . . . . ?
C32 C31 N32 N31 -0.2(2) . . . . ?
C32 C31 N32 C4 176.62(19) . . . . ?
C33 N31 N32 C31 0.3(2) . . . . ?
Ag2 N31 N32 C31 171.83(14) . . . . ?
C33 N31 N32 C4 -176.61(18) . . . . ?
Ag2 N31 N32 C4 -5.1(2) . . . . ?
N42 C4 N32 C31 -112.7(2) . . . . ?
C3 C4 N32 C31 119.4(2) . . . . ?
N42 C4 N32 N31 63.8(2) . . . . ?
C3 C4 N32 N31 -64.1(2) . . . . ?
C42 C43 N41 N42 0.3(3) . . . . ?
C42 C43 N41 Ag2 144.35(19) . . . . ?
N31 Ag2 N41 C43 -121.5(2) . . . . ?
N71 Ag2 N41 C43 19.3(2) . . . . ?
N81 Ag2 N41 C43 109.6(2) . . . . ?
N31 Ag2 N41 N42 18.76(15) . . . . ?
N71 Ag2 N41 N42 159.47(14) . . . . ?
N81 Ag2 N41 N42 -110.19(15) . . . . ?
C42 C41 N42 N41 -0.2(3) . . . . ?
C42 C41 N42 C4 -174.3(2) . . . . ?
C43 N41 N42 C41 -0.1(3) . . . . ?
Ag2 N41 N42 C41 -148.80(17) . . . . ?
C43 N41 N42 C4 174.48(19) . . . . ?
Ag2 N41 N42 C4 25.8(2) . . . . ?
N32 C4 N42 C41 98.1(3) . . . . ?
C3 C4 N42 C41 -134.3(2) . . . . ?
N32 C4 N42 N41 -75.6(2) . . . . ?
C3 C4 N42 N41 52.0(3) . . . . ?
C52 C53 N51 N52 -0.5(3) . . . . ?
C52 C53 N51 Ag1 -157.0(2) . . . . ?
N11 Ag1 N51 C53 22.5(3) . . . . ?
N61 Ag1 N51 C53 140.3(3) . . . . ?
N21 Ag1 N51 C53 -110.7(3) . . . . ?
N11 Ag1 N51 N52 -130.95(17) . . . . ?
N61 Ag1 N51 N52 -13.25(18) . . . . ?
N21 Ag1 N51 N52 95.81(18) . . . . ?
C52 C51 N52 N51 0.1(3) . . . . ?
C52 C51 N52 C5 -175.5(2) . . . . ?
C53 N51 N52 C51 0.3(3) . . . . ?
Ag1 N51 N52 C51 159.94(16) . . . . ?
C53 N51 N52 C5 176.1(2) . . . . ?
Ag1 N51 N52 C5 -24.2(3) . . . . ?
N62 C5 N52 C51 -111.3(2) . . . . ?
C6 C5 N52 C51 121.6(2) . . . . ?
N62 C5 N52 N51 73.5(3) . . . . ?
C6 C5 N52 N51 -53.6(3) . . . . ?
C62 C63 N61 N62 0.6(3) . . . . ?
C62 C63 N61 Ag1 145.50(19) . . . . ?
N51 Ag1 N61 C63 -128.5(2) . . . . ?
N11 Ag1 N61 C63 22.8(2) . . . . ?
N21 Ag1 N61 C63 113.55(19) . . . . ?
N51 Ag1 N61 N62 12.79(15) . . . . ?
N11 Ag1 N61 N62 164.09(14) . . . . ?
N21 Ag1 N61 N62 -105.13(15) . . . . ?
C62 C61 N62 N61 0.1(3) . . . . ?
C62 C61 N62 C5 -175.1(2) . . . . ?
C63 N61 N62 C61 -0.4(3) . . . . ?
Ag1 N61 N62 C61 -150.28(16) . . . . ?
C63 N61 N62 C5 175.1(2) . . . . ?
Ag1 N61 N62 C5 25.2(2) . . . . ?
N52 C5 N62 C61 101.8(3) . . . . ?
C6 C5 N62 C61 -132.0(2) . . . . ?
N52 C5 N62 N61 -72.9(2) . . . . ?
C6 C5 N62 N61 53.2(3) . . . . ?
C72 C73 N71 N72 -0.8(3) . . . . ?
C72 C73 N71 Ag2 -160.1(2) . . . . ?
N31 Ag2 N71 C73 -9.3(3) . . . . ?
N81 Ag2 N71 C73 140.2(3) . . . . ?
N41 Ag2 N71 C73 -105.5(3) . . . . ?
N31 Ag2 N71 N72 -165.84(14) . . . . ?
N81 Ag2 N71 N72 -16.37(17) . . . . ?
N41 Ag2 N71 N72 97.94(17) . . . . ?
C72 C71 N72 N71 -0.6(3) . . . . ?
C72 C71 N72 C8 -174.3(2) . . . . ?
C73 N71 N72 C71 0.9(3) . . . . ?
Ag2 N71 N72 C71 163.02(17) . . . . ?
C73 N71 N72 C8 174.9(2) . . . . ?
Ag2 N71 N72 C8 -22.9(3) . . . . ?
N82 C8 N72 C71 -115.6(3) . . . . ?
C7 C8 N72 C71 117.3(3) . . . . ?
N82 C8 N72 N71 71.3(3) . . . . ?
C7 C8 N72 N71 -55.8(3) . . . . ?
C82 C83 N81 N82 0.5(3) . . . . ?
C82 C83 N81 Ag2 164.38(16) . . . . ?
N31 Ag2 N81 C83 14.1(2) . . . . ?
N71 Ag2 N81 C83 -141.8(2) . . . . ?
N41 Ag2 N81 C83 115.2(2) . . . . ?
N31 Ag2 N81 N82 175.88(14) . . . . ?
N71 Ag2 N81 N82 19.96(16) . . . . ?
N41 Ag2 N81 N82 -83.03(16) . . . . ?
C83 N81 N82 C81 -0.3(2) . . . . ?
Ag2 N81 N82 C81 -166.44(14) . . . . ?
C83 N81 N82 C8 -178.23(19) . . . . ?
Ag2 N81 N82 C8 15.6(3) . . . . ?
C82 C81 N82 N81 0.0(3) . . . . ?
C82 C81 N82 C8 177.8(2) . . . . ?
N72 C8 N82 N81 -66.5(2) . . . . ?
C7 C8 N82 N81 59.7(3) . . . . ?
N72 C8 N82 C81 115.9(2) . . . . ?
C7 C8 N82 C81 -117.9(2) . . . . ?
O2 S1 C91 F1 64.94(18) . . . . ?
O3 S1 C91 F1 -55.92(19) . . . . ?
O1 S1 C91 F1 -175.33(16) . . . . ?
O2 S1 C91 F3 -56.1(2) . . . . ?
O3 S1 C91 F3 -176.95(17) . . . . ?
O1 S1 C91 F3 63.64(19) . . . . ?
O2 S1 C91 F2 -175.45(16) . . . . ?
O3 S1 C91 F2 63.70(19) . . . . ?
O1 S1 C91 F2 -55.72(18) . . . . ?
O5 S2 C92 F4 -60.11(19) . . . . ?
O6 S2 C92 F4 60.57(19) . . . . ?
O4 S2 C92 F4 -179.11(16) . . . . ?
O5 S2 C92 F5 179.29(18) . . . . ?
O6 S2 C92 F5 -60.0(2) . . . . ?
O4 S2 C92 F5 60.3(2) . . . . ?
O5 S2 C92 F6 59.24(19) . . . . ?
O6 S2 C92 F6 179.93(17) . . . . ?
O4 S2 C92 F6 -59.75(19) . . . . ?
