#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:12:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179050 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301290.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_4301290
loop_
_publ_author_name
'Daniel L. Reger'
'Elizabeth A. Foley'
'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
;
Mononuclear Metallacyclic Silver(I) Complexes of Third Generation
Bis(1-pyrazolyl)methane Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              936
_journal_page_last               945
_journal_paper_doi               10.1021/ic801594q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H26 Ag N8 O2, C F3 O3 S, C3 H6 O'
_chemical_formula_sum            'C28 H32 Ag F3 N8 O6 S'
_chemical_formula_weight         773.55
_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                102.6210(10)
_cell_angle_beta                 90.5400(10)
_cell_angle_gamma                98.9450(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3402(4)
_cell_length_b                   13.8165(6)
_cell_length_c                   14.9042(7)
_cell_measurement_reflns_used    6397
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.402
_cell_measurement_theta_min      2.294
_cell_volume                     1653.89(13)
_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(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20024
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0376
_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)+(0.0537P)²+1.5179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                6260
_reflns_number_total             6791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801594q_si_001_6.cif
_cod_data_source_block           3a
_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_database_code               4301290
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 0.52753(2) 0.136538(14) 0.763961(16) 0.04516(9) Uani 1 1 d . . .
C1 C 0.7354(3) 0.37370(17) 0.76944(16) 0.0292(5) Uani 1 1 d . . .
H1 H 0.8082 0.4395 0.7739 0.035 Uiso 1 1 calc R . .
C2 C 0.2693(3) -0.05688(17) 0.82974(17) 0.0302(5) Uani 1 1 d . . .
H2 H 0.1957 -0.1179 0.8392 0.036 Uiso 1 1 calc R . .
C11 C 0.9105(3) 0.32001(19) 0.63803(17) 0.0337(5) Uani 1 1 d . . .
H11 H 0.9781 0.3828 0.6412 0.040 Uiso 1 1 calc R . .
C12 C 0.9186(3) 0.2322(2) 0.57606(19) 0.0399(6) Uani 1 1 d . . .
H12 H 0.9916 0.2211 0.5277 0.048 Uiso 1 1 calc R . .
C13 C 0.7967(3) 0.1627(2) 0.59928(18) 0.0400(6) Uani 1 1 d . . .
H13 H 0.7736 0.0940 0.5680 0.048 Uiso 1 1 calc R . .
C21 C 0.8547(3) 0.3937(2) 0.92820(18) 0.0396(6) Uani 1 1 d . . .
H21 H 0.9356 0.4506 0.9294 0.047 Uiso 1 1 calc R . .
C22 C 0.8214(4) 0.3459(2) 0.99816(19) 0.0474(7) Uani 1 1 d . . .
H22 H 0.8737 0.3622 1.0577 0.057 Uiso 1 1 calc R . .
C23 C 0.6948(4) 0.2684(2) 0.96410(19) 0.0449(6) Uani 1 1 d . . .
H23 H 0.6459 0.2218 0.9981 0.054 Uiso 1 1 calc R . .
C31 C 0.4785(3) -0.17167(19) 0.81380(19) 0.0378(5) Uani 1 1 d . . .
H31 H 0.4084 -0.2343 0.8065 0.045 Uiso 1 1 calc R . .
C32 C 0.6451(3) -0.1570(2) 0.8143(2) 0.0424(6) Uani 1 1 d . . .
H32 H 0.7137 -0.2067 0.8078 0.051 Uiso 1 1 calc R . .
C33 C 0.6918(3) -0.0539(2) 0.82632(19) 0.0396(6) Uani 1 1 d . . .
H33 H 0.8015 -0.0215 0.8290 0.048 Uiso 1 1 calc R . .
C41 C 0.0760(3) -0.07972(19) 0.69467(19) 0.0362(5) Uani 1 1 d . . .
H41 H 0.0032 -0.1359 0.7049 0.043 Uiso 1 1 calc R . .
C42 C 0.0599(3) -0.0285(2) 0.62719(19) 0.0417(6) Uani 1 1 d . . .
H42 H -0.0252 -0.0419 0.5811 0.050 Uiso 1 1 calc R . .
C43 C 0.1945(3) 0.0475(2) 0.64023(18) 0.0390(6) Uani 1 1 d . . .
H43 H 0.2162 0.0954 0.6030 0.047 Uiso 1 1 calc R . .
C51 C 0.5632(3) 0.38925(18) 0.75022(17) 0.0324(5) Uani 1 1 d . . .
H51A H 0.5535 0.4071 0.6898 0.039 Uiso 1 1 calc R . .
H51B H 0.4850 0.3275 0.7501 0.039 Uiso 1 1 calc R . .
C52 C 0.3625(3) 0.4739(2) 0.8305(2) 0.0399(6) Uani 1 1 d . . .
H52A H 0.3130 0.4719 0.7694 0.048 Uiso 1 1 calc R . .
H52B H 0.3488 0.5383 0.8721 0.048 Uiso 1 1 calc R . .
C53 C 0.2766(3) 0.38777(18) 0.86792(18) 0.0336(5) Uani 1 1 d . . .
C54 C 0.2969(3) 0.38699(19) 0.96050(18) 0.0341(5) Uani 1 1 d . . .
H54 H 0.3589 0.4433 1.0011 0.041 Uiso 1 1 calc R . .
C55 C 0.2276(3) 0.30505(19) 0.99427(17) 0.0333(5) Uani 1 1 d . . .
H55 H 0.2432 0.3055 1.0576 0.040 Uiso 1 1 calc R . .
C56 C 0.1353(3) 0.22207(18) 0.93593(17) 0.0321(5) Uani 1 1 d . . .
C57 C 0.1123(3) 0.22336(19) 0.84395(18) 0.0354(5) Uani 1 1 d . . .
H57 H 0.0473 0.1680 0.8038 0.043 Uiso 1 1 calc R . .
C58 C 0.1835(3) 0.3051(2) 0.81024(18) 0.0364(5) Uani 1 1 d . . .
H58 H 0.1683 0.3045 0.7469 0.044 Uiso 1 1 calc R . .
C59 C 0.0606(3) 0.13157(19) 0.97152(18) 0.0365(5) Uani 1 1 d . . .
H59A H 0.1075 0.1368 1.0340 0.044 Uiso 1 1 calc R . .
H59B H -0.0578 0.1312 0.9763 0.044 Uiso 1 1 calc R . .
C60 C 0.2545(3) 0.02830(18) 0.91157(17) 0.0320(5) Uani 1 1 d . . .
H60A H 0.2894 0.0119 0.9694 0.038 Uiso 1 1 calc R . .
H60B H 0.3229 0.0913 0.9046 0.038 Uiso 1 1 calc R . .
N11 N 0.7158(3) 0.20361(15) 0.67068(15) 0.0356(5) Uani 1 1 d . . .
N12 N 0.7891(2) 0.30113(14) 0.69380(14) 0.0290(4) Uani 1 1 d . . .
N21 N 0.6501(3) 0.26729(16) 0.87785(15) 0.0371(5) Uani 1 1 d . . .
N22 N 0.7512(2) 0.34506(15) 0.85689(13) 0.0296(4) Uani 1 1 d . . .
N31 N 0.5642(2) -0.00573(16) 0.83356(15) 0.0355(5) Uani 1 1 d . . .
N32 N 0.4333(2) -0.08001(15) 0.82576(14) 0.0310(4) Uani 1 1 d . . .
N41 N 0.2885(2) 0.04415(15) 0.71166(15) 0.0336(4) Uani 1 1 d . . .
N42 N 0.2148(2) -0.03534(14) 0.74396(14) 0.0294(4) Uani 1 1 d . . .
O1 O 0.5333(2) 0.46895(12) 0.82218(13) 0.0352(4) Uani 1 1 d . . .
O2 O 0.0882(2) 0.03900(13) 0.91285(13) 0.0354(4) Uani 1 1 d . . .
S1A S 0.03461(14) 0.64902(9) 0.73911(9) 0.0326(2) Uani 0.861(3) 1 d PD A 1
O3A O 0.0246(4) 0.55604(19) 0.7706(2) 0.0430(7) Uani 0.861(3) 1 d PD A 1
O4A O 0.1766(3) 0.6774(2) 0.6922(2) 0.0626(8) Uani 0.861(3) 1 d PD A 1
O5A O -0.0144(3) 0.73054(16) 0.80394(15) 0.0447(6) Uani 0.861(3) 1 d PD A 1
C61A C -0.1277(5) 0.6194(3) 0.6487(3) 0.0511(9) Uani 0.861(3) 1 d PD A 1
F1A F -0.1425(3) 0.69891(17) 0.61433(16) 0.0645(7) Uani 0.861(3) 1 d PD A 1
F2A F -0.2697(3) 0.5908(2) 0.6814(2) 0.0864(10) Uani 0.861(3) 1 d PD A 1
F3A F -0.1014(5) 0.5459(2) 0.5810(2) 0.1032(12) Uani 0.861(3) 1 d PD A 1
S1B S 0.0053(11) 0.6357(7) 0.7530(6) 0.0326(2) Uani 0.139(3) 1 d PD A 2
O3B O 0.014(4) 0.5456(18) 0.784(2) 0.083(3) Uiso 0.139(3) 1 d PD A 2
O4B O 0.103(2) 0.7245(13) 0.8142(12) 0.083(3) Uiso 0.139(3) 1 d PD A 2
O5B O -0.1381(19) 0.6615(16) 0.7246(14) 0.083(3) Uiso 0.139(3) 1 d PD A 2
C61B C 0.135(2) 0.6207(14) 0.6536(10) 0.083(3) Uiso 0.139(3) 1 d PD A 2
F1B F 0.149(2) 0.6985(12) 0.6151(12) 0.083(3) Uiso 0.139(3) 1 d PD A 2
F2B F 0.073(2) 0.5415(12) 0.5913(11) 0.083(3) Uiso 0.139(3) 1 d PD A 2
F3B F 0.2828(18) 0.6126(13) 0.6791(12) 0.083(3) Uiso 0.139(3) 1 d PD A 2
C62 C 0.5575(5) 0.7690(4) 0.5188(3) 0.0792(13) Uani 1 1 d . . .
C63 C 0.4678(6) 0.6706(4) 0.5278(3) 0.0924(14) Uani 1 1 d . . .
H63A H 0.3572 0.6613 0.5011 0.139 Uiso 1 1 calc R . .
H63B H 0.4631 0.6685 0.5931 0.139 Uiso 1 1 calc R . .
H63C H 0.5237 0.6167 0.4953 0.139 Uiso 1 1 calc R . .
C64 C 0.5070(6) 0.8627(4) 0.5761(3) 0.0873(13) Uani 1 1 d . . .
H64A H 0.5715 0.8832 0.6344 0.131 Uiso 1 1 calc R . .
H64B H 0.3915 0.8490 0.5886 0.131 Uiso 1 1 calc R . .
H64C H 0.5253 0.9168 0.5425 0.131 Uiso 1 1 calc R . .
O6 O 0.6633(5) 0.7713(4) 0.4644(3) 0.1311(17) 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
N41 Ag1 N21 143.24(8) . . ?
N41 Ag1 N11 123.73(8) . . ?
N21 Ag1 N11 84.35(7) . . ?
N41 Ag1 N31 84.58(7) . . ?
N21 Ag1 N31 99.63(7) . . ?
N11 Ag1 N31 123.44(7) . . ?
N22 C1 N12 111.62(19) . . ?
N22 C1 C51 111.49(19) . . ?
N12 C1 C51 111.09(19) . . ?
N22 C1 H1 107.5 . . ?
N12 C1 H1 107.5 . . ?
C51 C1 H1 107.5 . . ?
N32 C2 N42 112.11(19) . . ?
N32 C2 C60 110.96(19) . . ?
N42 C2 C60 111.47(19) . . ?
N32 C2 H2 107.3 . . ?
N42 C2 H2 107.3 . . ?
C60 C2 H2 107.3 . . ?
N12 C11 C12 107.4(2) . . ?
N12 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
C11 C12 C13 104.8(2) . . ?
C11 C12 H12 127.6 . . ?
C13 C12 H12 127.6 . . ?
N11 C13 C12 112.0(2) . . ?
N11 C13 H13 124.0 . . ?
C12 C13 H13 124.0 . . ?
N22 C21 C22 107.1(3) . . ?
N22 C21 H21 126.5 . . ?
C22 C21 H21 126.5 . . ?
C21 C22 C23 105.2(2) . . ?
C21 C22 H22 127.4 . . ?
C23 C22 H22 127.4 . . ?
N21 C23 C22 111.7(3) . . ?
N21 C23 H23 124.2 . . ?
C22 C23 H23 124.2 . . ?
N32 C31 C32 106.9(2) . . ?
N32 C31 H31 126.5 . . ?
C32 C31 H31 126.5 . . ?
C31 C32 C33 105.1(2) . . ?
C31 C32 H32 127.4 . . ?
C33 C32 H32 127.4 . . ?
N31 C33 C32 111.9(2) . . ?
N31 C33 H33 124.1 . . ?
C32 C33 H33 124.1 . . ?
N42 C41 C42 107.1(2) . . ?
N42 C41 H41 126.5 . . ?
C42 C41 H41 126.5 . . ?
C41 C42 C43 105.4(2) . . ?
C41 C42 H42 127.3 . . ?
C43 C42 H42 127.3 . . ?
N41 C43 C42 111.0(2) . . ?
N41 C43 H43 124.5 . . ?
C42 C43 H43 124.5 . . ?
O1 C51 C1 105.51(19) . . ?
O1 C51 H51A 110.6 . . ?
C1 C51 H51A 110.6 . . ?
O1 C51 H51B 110.6 . . ?
C1 C51 H51B 110.6 . . ?
H51A C51 H51B 108.8 . . ?
O1 C52 C53 111.16(19) . . ?
O1 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
O1 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C58 C53 C54 118.5(2) . . ?
C58 C53 C52 121.1(2) . . ?
C54 C53 C52 120.3(2) . . ?
C55 C54 C53 120.8(2) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C57 C56 C55 119.0(2) . . ?
C57 C56 C59 120.0(2) . . ?
C55 C56 C59 121.0(2) . . ?
C56 C57 C58 120.4(2) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 120.9(2) . . ?
C57 C58 H58 119.6 . . ?
C53 C58 H58 119.6 . . ?
O2 C59 C56 112.1(2) . . ?
O2 C59 H59A 109.2 . . ?
C56 C59 H59A 109.2 . . ?
O2 C59 H59B 109.2 . . ?
C56 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
O2 C60 C2 106.08(19) . . ?
O2 C60 H60A 110.5 . . ?
C2 C60 H60A 110.5 . . ?
O2 C60 H60B 110.5 . . ?
C2 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C13 N11 N12 104.2(2) . . ?
C13 N11 Ag1 133.26(18) . . ?
N12 N11 Ag1 121.59(15) . . ?
C11 N12 N11 111.62(19) . . ?
C11 N12 C1 126.3(2) . . ?
N11 N12 C1 122.04(19) . . ?
C23 N21 N22 104.3(2) . . ?
C23 N21 Ag1 129.84(19) . . ?
N22 N21 Ag1 120.64(15) . . ?
C21 N22 N21 111.7(2) . . ?
C21 N22 C1 126.4(2) . . ?
N21 N22 C1 121.72(19) . . ?
C33 N31 N32 104.4(2) . . ?
C33 N31 Ag1 126.75(18) . . ?
N32 N31 Ag1 115.94(15) . . ?
C31 N32 N31 111.7(2) . . ?
C31 N32 C2 127.4(2) . . ?
N31 N32 C2 120.88(19) . . ?
C43 N41 N42 105.2(2) . . ?
C43 N41 Ag1 129.38(18) . . ?
N42 N41 Ag1 125.21(15) . . ?
C41 N42 N41 111.3(2) . . ?
C41 N42 C2 125.8(2) . . ?
N41 N42 C2 122.20(19) . . ?
C51 O1 C52 112.48(19) . . ?
C60 O2 C59 112.64(18) . . ?
O4A S1A O5A 113.87(18) . . ?
O4A S1A O3A 116.7(2) . . ?
O5A S1A O3A 114.73(19) . . ?
O4A S1A C61A 103.4(2) . . ?
O5A S1A C61A 102.60(18) . . ?
O3A S1A C61A 103.04(18) . . ?
F3A C61A F2A 107.3(3) . . ?
F3A C61A F1A 108.5(3) . . ?
F2A C61A F1A 106.9(3) . . ?
F3A C61A S1A 111.4(3) . . ?
F2A C61A S1A 111.0(3) . . ?
F1A C61A S1A 111.6(2) . . ?
O5B S1B O3B 123.8(16) . . ?
O5B S1B O4B 109.4(12) . . ?
O3B S1B O4B 111.9(16) . . ?
O5B S1B C61B 107.2(11) . . ?
O3B S1B C61B 101.5(14) . . ?
O4B S1B C61B 99.9(10) . . ?
F2B C61B F3B 110.1(15) . . ?
F2B C61B F1B 107.5(15) . . ?
F3B C61B F1B 106.7(15) . . ?
F2B C61B S1B 109.9(12) . . ?
F3B C61B S1B 110.5(12) . . ?
F1B C61B S1B 112.0(12) . . ?
O6 C62 C63 119.2(5) . . ?
O6 C62 C64 122.9(5) . . ?
C63 C62 C64 117.9(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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 N41 2.226(2) . ?
Ag1 N21 2.290(2) . ?
Ag1 N11 2.326(2) . ?
Ag1 N31 2.471(2) . ?
C1 N22 1.453(3) . ?
C1 N12 1.460(3) . ?
C1 C51 1.519(3) . ?
C1 H1 1.0000 . ?
C2 N32 1.451(3) . ?
C2 N42 1.458(3) . ?
C2 C60 1.519(3) . ?
C2 H2 1.0000 . ?
C11 N12 1.346(3) . ?
C11 C12 1.367(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 N11 1.333(3) . ?
C13 H13 0.9500 . ?
C21 N22 1.347(3) . ?
C21 C22 1.360(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 N21 1.331(4) . ?
C23 H23 0.9500 . ?
C31 N32 1.353(3) . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C33 N31 1.334(3) . ?
C33 H33 0.9500 . ?
C41 N42 1.350(3) . ?
C41 C42 1.367(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 N41 1.330(3) . ?
C43 H43 0.9500 . ?
C51 O1 1.414(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O1 1.442(3) . ?
C52 C53 1.508(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.389(4) . ?
C53 C54 1.391(4) . ?
C54 C55 1.386(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(4) . ?
C56 C59 1.512(4) . ?
C57 C58 1.387(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 O2 1.435(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O2 1.418(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N11 N12 1.358(3) . ?
N21 N22 1.354(3) . ?
N31 N32 1.362(3) . ?
N41 N42 1.357(3) . ?
S1A O4A 1.427(3) . ?
S1A O5A 1.430(2) . ?
S1A O3A 1.452(2) . ?
S1A C61A 1.835(4) . ?
C61A F3A 1.313(5) . ?
C61A F2A 1.321(5) . ?
C61A F1A 1.331(4) . ?
S1B O5B 1.388(12) . ?
S1B O3B 1.427(12) . ?
S1B O4B 1.479(13) . ?
S1B C61B 1.836(13) . ?
C61B F2B 1.304(14) . ?
C61B F3B 1.315(14) . ?
C61B F1B 1.316(14) . ?
C62 O6 1.205(5) . ?
C62 C63 1.481(7) . ?
C62 C64 1.508(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
N12 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 N11 0.4(3) . . . . ?
N22 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 N21 -0.2(3) . . . . ?
N32 C31 C32 C33 -0.4(3) . . . . ?
C31 C32 C33 N31 0.4(3) . . . . ?
N42 C41 C42 C43 -0.4(3) . . . . ?
C41 C42 C43 N41 -0.2(3) . . . . ?
N22 C1 C51 O1 61.7(2) . . . . ?
N12 C1 C51 O1 -173.12(19) . . . . ?
O1 C52 C53 C58 -102.1(3) . . . . ?
O1 C52 C53 C54 74.1(3) . . . . ?
C58 C53 C54 C55 0.8(3) . . . . ?
C52 C53 C54 C55 -175.5(2) . . . . ?
C53 C54 C55 C56 -0.4(3) . . . . ?
C54 C55 C56 C57 -0.8(3) . . . . ?
C54 C55 C56 C59 179.3(2) . . . . ?
C55 C56 C57 C58 1.6(3) . . . . ?
C59 C56 C57 C58 -178.5(2) . . . . ?
C56 C57 C58 C53 -1.2(4) . . . . ?
C54 C53 C58 C57 -0.1(3) . . . . ?
C52 C53 C58 C57 176.2(2) . . . . ?
C57 C56 C59 O2 47.0(3) . . . . ?
C55 C56 C59 O2 -133.1(2) . . . . ?
N32 C2 C60 O2 -175.50(19) . . . . ?
N42 C2 C60 O2 58.8(2) . . . . ?
C12 C13 N11 N12 -0.6(3) . . . . ?
C12 C13 N11 Ag1 -169.01(19) . . . . ?
N41 Ag1 N11 C13 -60.5(3) . . . . ?
N21 Ag1 N11 C13 145.1(3) . . . . ?
N31 Ag1 N11 C13 47.3(3) . . . . ?
N41 Ag1 N11 N12 132.69(17) . . . . ?
N21 Ag1 N11 N12 -21.74(18) . . . . ?
N31 Ag1 N11 N12 -119.56(17) . . . . ?
C12 C11 N12 N11 -0.2(3) . . . . ?
C12 C11 N12 C1 -179.1(2) . . . . ?
C13 N11 N12 C11 0.5(3) . . . . ?
Ag1 N11 N12 C11 170.62(16) . . . . ?
C13 N11 N12 C1 179.4(2) . . . . ?
Ag1 N11 N12 C1 -10.5(3) . . . . ?
N22 C1 N12 C11 -119.7(2) . . . . ?
C51 C1 N12 C11 115.2(3) . . . . ?
N22 C1 N12 N11 61.5(3) . . . . ?
C51 C1 N12 N11 -63.6(3) . . . . ?
C22 C23 N21 N22 0.5(3) . . . . ?
C22 C23 N21 Ag1 154.22(19) . . . . ?
N41 Ag1 N21 C23 80.6(3) . . . . ?
N11 Ag1 N21 C23 -136.3(2) . . . . ?
N31 Ag1 N21 C23 -13.3(2) . . . . ?
N41 Ag1 N21 N22 -129.27(17) . . . . ?
N11 Ag1 N21 N22 13.86(17) . . . . ?
N31 Ag1 N21 N22 136.87(17) . . . . ?
C22 C21 N22 N21 0.5(3) . . . . ?
C22 C21 N22 C1 175.7(2) . . . . ?
C23 N21 N22 C21 -0.6(3) . . . . ?
Ag1 N21 N22 C21 -157.33(16) . . . . ?
C23 N21 N22 C1 -176.1(2) . . . . ?
Ag1 N21 N22 C1 27.1(3) . . . . ?
N12 C1 N22 C21 112.6(2) . . . . ?
C51 C1 N22 C21 -122.5(2) . . . . ?
N12 C1 N22 N21 -72.6(3) . . . . ?
C51 C1 N22 N21 52.3(3) . . . . ?
C32 C33 N31 N32 -0.1(3) . . . . ?
C32 C33 N31 Ag1 -139.2(2) . . . . ?
N41 Ag1 N31 C33 129.0(2) . . . . ?
N21 Ag1 N31 C33 -87.9(2) . . . . ?
N11 Ag1 N31 C33 1.7(2) . . . . ?
N41 Ag1 N31 N32 -6.09(16) . . . . ?
N21 Ag1 N31 N32 137.06(16) . . . . ?
N11 Ag1 N31 N32 -133.38(15) . . . . ?
C32 C31 N32 N31 0.4(3) . . . . ?
C32 C31 N32 C2 179.8(2) . . . . ?
C33 N31 N32 C31 -0.1(3) . . . . ?
Ag1 N31 N32 C31 144.12(18) . . . . ?
C33 N31 N32 C2 -179.6(2) . . . . ?
Ag1 N31 N32 C2 -35.4(3) . . . . ?
N42 C2 N32 C31 -102.5(3) . . . . ?
C60 C2 N32 C31 132.1(3) . . . . ?
N42 C2 N32 N31 76.9(3) . . . . ?
C60 C2 N32 N31 -48.5(3) . . . . ?
C42 C43 N41 N42 0.7(3) . . . . ?
C42 C43 N41 Ag1 175.69(17) . . . . ?
N21 Ag1 N41 C43 103.9(2) . . . . ?
N11 Ag1 N41 C43 -30.2(2) . . . . ?
N31 Ag1 N41 C43 -157.2(2) . . . . ?
N21 Ag1 N41 N42 -82.1(2) . . . . ?
N11 Ag1 N41 N42 143.83(17) . . . . ?
N31 Ag1 N41 N42 16.79(18) . . . . ?
C42 C41 N42 N41 0.9(3) . . . . ?
C42 C41 N42 C2 171.5(2) . . . . ?
C43 N41 N42 C41 -1.0(3) . . . . ?
Ag1 N41 N42 C41 -176.25(16) . . . . ?
C43 N41 N42 C2 -172.0(2) . . . . ?
Ag1 N41 N42 C2 12.7(3) . . . . ?
N32 C2 N42 C41 127.2(2) . . . . ?
C60 C2 N42 C41 -107.7(3) . . . . ?
N32 C2 N42 N41 -63.1(3) . . . . ?
C60 C2 N42 N41 62.0(3) . . . . ?
C1 C51 O1 C52 -162.6(2) . . . . ?
C53 C52 O1 C51 71.0(3) . . . . ?
C2 C60 O2 C59 -165.5(2) . . . . ?
C56 C59 O2 C60 66.2(3) . . . . ?
O4A S1A C61A F3A 60.2(3) . . . . ?
O5A S1A C61A F3A 178.8(3) . . . . ?
O3A S1A C61A F3A -61.7(3) . . . . ?
O4A S1A C61A F2A 179.7(3) . . . . ?
O5A S1A C61A F2A -61.7(3) . . . . ?
O3A S1A C61A F2A 57.8(3) . . . . ?
O4A S1A C61A F1A -61.2(3) . . . . ?
O5A S1A C61A F1A 57.4(3) . . . . ?
O3A S1A C61A F1A 176.9(3) . . . . ?
O5B S1B C61B F2B -68.7(17) . . . . ?
O4B S1B C61B F2B 177.3(15) . . . . ?
O5B S1B C61B F3B 169.6(15) . . . . ?
O4B S1B C61B F3B 55.6(16) . . . . ?
O5B S1B C61B F1B 50.7(17) . . . . ?
O3B S1B C61B F1B -178.2(19) . . . . ?
O4B S1B C61B F1B -63.3(16) . . . . ?
