#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312902.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_4312902
loop_
_publ_author_name
Effendy
'Fabio Marchetti'
'Claudio Pettinari'
'Riccardo Pettinari'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Synthesis and Spectroscopic Characterization of Silver(I) Complexes with
 the Bis(1,2,4-triazol-1-yl)alkane Ligand tz2(CH2). X-ray Structures of
 Two- and Three-Dimensional Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              112
_journal_page_last               117
_journal_paper_doi               10.1021/ic025981q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C25 H27 Ag3 F9 N25 O9 S3'
_chemical_formula_weight         1412.44
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.6850(10)
_cell_length_b                   11.8210(10)
_cell_length_c                   36.625(4)
_cell_measurement_reflns_used    7603
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      1.11
_cell_volume                     4626.0(8)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_av_sigmaI/netI    .114
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45716
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_description       bar
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.134
_refine_diff_density_min         -.672
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   -.05(4)
_refine_ls_goodness_of_fit_all   1.398
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     661
_refine_ls_number_reflns         4417.5
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .085
_refine_ls_R_factor_gt           .05
_refine_ls_shift/su_max          .029
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_ref         .051
_reflns_d_resolution_high        .725
_reflns_d_resolution_low         18.246
_reflns_Friedel_coverage         .884
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                4546
_reflns_number_total             6522
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic025981q_s1_4.cif
_cod_data_source_block           tfsn6
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_database_code               4312902
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 .40318(7) .43974(7) .70989(2) .0337(4) Uani ? ? 1.00000 ? ?
Ag2 .89405(8) 1.17055(6) .64033(2) .0338(4) Uani ? ? 1.00000 ? ?
Ag3 .36050(8) .86199(8) .55654(3) .0474(5) Uani ? ? 1.00000 ? ?
C1 .7815(11) .7715(9) .7207(3) .039(6) Uani ? ? 1.00000 ? ?
N111 .6576(8) .7267(7) .7267(2) .032(5) Uani ? ? 1.00000 ? ?
N112 .5907(8) .7532(7) .7571(2) .033(5) Uani ? ? 1.00000 ? ?
C113 .4982(10) .6819(9) .7559(3) .033(6) Uani ? ? 1.00000 ? ?
N114 .5018(9) .6096(8) .7274(2) .039(5) Uani ? ? 1.00000 ? ?
C115 .6014(11) .6399(8) .7094(3) .036(5) Uani ? ? 1.00000 ? ?
N121 .7815(8) .8895(7) .7105(2) .036(5) Uani ? ? 1.00000 ? ?
N122 .7565(9) .9702(7) .7362(2) .038(5) Uani ? ? 1.00000 ? ?
C123 .7809(11) 1.0629(10) .7175(3) .044(7) Uani ? ? 1.00000 ? ?
N124 .8191(8) 1.0463(7) .6823(2) .036(5) Uani ? ? 1.00000 ? ?
C125 .8198(10) .9365(10) .6796(3) .042(7) Uani ? ? 1.00000 ? ?
C2 .6448(11) .2781(9) .5782(3) .033(6) Uani ? ? 1.00000 ? ?
N211 .6299(8) .3145(7) .6155(2) .032(5) Uani ? ? 1.00000 ? ?
N212 .7224(7) .2977(7) .6408(2) .030(5) Uani ? ? 1.00000 ? ?
C213 .6729(10) .3389(9) .6703(3) .034(6) Uani ? ? 1.00000 ? ?
N214 .5563(8) .3817(7) .6669(2) .032(5) Uani ? ? 1.00000 ? ?
C215 .5332(9) .3647(9) .6316(3) .031(6) Uani ? ? 1.00000 ? ?
N221 .6120(8) .1579(7) .5747(2) .031(5) Uani ? ? 1.00000 ? ?
N222 .6924(9) .0774(8) .5865(2) .039(5) Uani ? ? 1.00000 ? ?
C223 .6315(11) -.0162(9) .5797(3) .032(6) Uani ? ? 1.00000 ? ?
N224 .5118(9) -.0003(7) .5652(2) .040(6) Uani ? ? 1.00000 ? ?
C225 .5090(11) .1099(9) .5626(3) .037(6) Uani ? ? 1.00000 ? ?
C3 .1534(11) .5878(8) .6738(3) .036(6) Uani ? ? 1.00000 ? ?
N311 .1273(7) .4688(6) .6695(2) .026(4) Uani ? ? 1.00000 ? ?
N312 .2163(8) .3911(7) .6780(2) .030(5) Uani ? ? 1.00000 ? ?
C313 .1589(10) .2954(9) .6707(3) .029(6) Uani ? ? 1.00000 ? ?
N314 .0415(8) .3076(7) .6580(2) .029(5) Uani ? ? 1.00000 ? ?
C315 .0237(9) .4169(10) .6583(3) .032(6) Uani ? ? 1.00000 ? ?
N321 .2345(7) .6321(7) .6456(2) .032(5) Uani ? ? 1.00000 ? ?
N322 .3562(8) .5967(7) .6434(3) .041(5) Uani ? ? 1.00000 ? ?
C323 .3980(11) .6573(9) .6165(3) .045(7) Uani ? ? 1.00000 ? ?
N324 .3173(8) .7275(8) .6015(3) .040(5) Uani ? ? 1.00000 ? ?
C325 .2129(10) .7096(9) .6199(3) .034(6) Uani ? ? 1.00000 ? ?
C4 1.1266(12) 1.0087(10) .5104(3) .047(7) Uani ? ? 1.00000 ? ?
N411 1.1026(9) 1.0295(7) .5486(2) .040(5) Uani ? ? 1.00000 ? ?
N412 1.1897(9) 1.0022(9) .5742(3) .045(6) Uani ? ? 1.00000 ? ?
C413 1.1305(11) 1.0248(9) .6041(3) .040(7) Uani ? ? 1.00000 ? ?
N414 1.0134(8) 1.0684(8) .5997(2) .038(5) Uani ? ? 1.00000 ? ?
C415 .9978(10) 1.0681(10) .5653(3) .042(7) Uani ? ? 1.00000 ? ?
N421 1.0942(10) .8955(8) .5013(2) .042(5) Uani ? ? 1.00000 ? ?
N422 1.1653(10) .8072(9) .5130(2) .049(6) Uani ? ? 1.00000 ? ?
C423 1.1079(13) .7177(10) .4994(3) .045(7) Uani ? ? 1.00000 ? ?
N424 1.0019(10) .7436(8) .4808(2) .046(6) Uani ? ? 1.00000 ? ?
C425 .9970(11) .8545(10) .4825(3) .044(7) Uani ? ? 1.00000 ? ?
S01 .1432(3) .8506(3) .72438(9) .055(2) Uani ? ? 1.00000 ? ?
O11 .2604(8) .8077(8) .7365(3) .063(6) Uani ? ? 1.00000 ? ?
O12 .0396(10) .8067(9) .7447(4) .111(10) Uani ? ? 1.00000 ? ?
O13 .1248(15) .8559(8) .6861(3) .127(10) Uani ? ? 1.00000 ? ?
C01 .1512(12) .9926(11) .7364(3) .050(8) Uani ? ? 1.00000 ? ?
F11 .0486(9) 1.0528(8) .7281(3) .099(7) Uani ? ? 1.00000 ? ?
F12 .2453(9) 1.0483(7) .7227(2) .075(6) Uani ? ? 1.00000 ? ?
F13 .1616(9) 1.0066(7) .7731(2) .083(6) Uani ? ? 1.00000 ? ?
S02 .2841(3) .3597(2) .52198(7) .0348(14) Uani ? ? 1.00000 ? ?
O21 .2558(10) .4538(8) .4999(2) .073(7) Uani ? ? 1.00000 ? ?
O22 .2612(10) .2502(8) .5065(2) .067(6) Uani ? ? 1.00000 ? ?
O23 .4014(8) .3729(7) .5408(2) .058(5) Uani ? ? 1.00000 ? ?
C02 .1748(13) .3671(15) .5585(4) .070(10) Uani ? ? 1.00000 ? ?
F21 .2001(13) .2841(11) .5829(2) .125(9) Uani ? ? 1.00000 ? ?
F22 .1800(10) .4646(9) .5760(3) .115(8) Uani ? ? 1.00000 ? ?
F23 .0611(8) .3499(11) .5486(3) .123(8) Uani ? ? 1.00000 ? ?
S03 .7893(3) .6612(3) .61868(9) .057(2) Uani ? ? 1.00000 ? ?
O31 .693(2) .736(2) .6149(6) .049(7) Uiso ? ? .50000 ? ?
O32 .913(2) .7109(17) .6352(5) .069(5) Uiso ? ? .50000 ? ?
O33 .774(2) .5641(17) .6391(5) .069(5) Uiso ? ? .50000 ? ?
C03 .831(4) .610(4) .5759(11) .097(12) Uiso ? ? .50000 ? ?
F31 .931(2) .545(2) .5767(6) .121(8) Uiso ? ? .50000 ? ?
F32 .724(3) .557(3) .5666(8) .156(10) Uiso ? ? .50000 ? ?
F33 .836(2) .667(2) .5504(7) .129(8) Uiso ? ? .50000 ? ?
O31' .6943(17) .7479(15) .6252(5) .028(5) Uiso ? ? .50000 ? ?
O32' .848(2) .6198(17) .6460(5) .067(5) Uiso ? ? .50000 ? ?
O33' .710(3) .556(2) .5960(8) .112(8) Uiso ? ? .50000 ? ?
C03' .882(3) .706(2) .5787(7) .051(6) Uiso ? ? .50000 ? ?
F31' .9660(14) .6287(14) .5723(4) .058(4) Uiso ? ? .50000 ? ?
F32' .8320(16) .7525(16) .5558(5) .076(5) Uiso ? ? .50000 ? ?
F33' .934(2) .796(2) .5978(6) .115(7) Uiso ? ? .50000 ? ?
N51 .4212(13) .1173(10) .6496(3) .070(8) Uani ? ? 1.00000 ? ?
C51 .4469(12) .0253(12) .6591(3) .049(8) Uani ? ? 1.00000 ? ?
C52 .4723(15) -.0860(12) .6714(4) .067(9) Uani ? ? 1.00000 ? ?
H1a .82800 .76356 .74288 .04950 Uiso ? ? 1.00000 ? ?
H1b .82033 .72914 .70207 .04950 Uiso ? ? 1.00000 ? ?
H113 .43357 .68059 .77374 .05000 Uiso ? ? 1.00000 ? ?
H115 .62961 .60568 .68716 .05500 Uiso ? ? 1.00000 ? ?
H123 .77219 1.13665 .72770 .05400 Uiso ? ? 1.00000 ? ?
H125 .84466 .89678 .65818 .05100 Uiso ? ? 1.00000 ? ?
H2a .59136 .32146 .56284 .04140 Uiso ? ? 1.00000 ? ?
H2b .72909 .28836 .57092 .04140 Uiso ? ? 1.00000 ? ?
H213 .71670 .33924 .69301 .05000 Uiso ? ? 1.00000 ? ?
H215 .45753 .38589 .61976 .04700 Uiso ? ? 1.00000 ? ?
H223 .66523 -.08943 .58444 .03900 Uiso ? ? 1.00000 ? ?
H225 .43975 .15075 .55300 .04500 Uiso ? ? 1.00000 ? ?
H3a .07584 .62968 .67371 .04010 Uiso ? ? 1.00000 ? ?
H3b .19193 .60043 .69733 .04010 Uiso ? ? 1.00000 ? ?
H313 .19692 .22393 .67425 .04300 Uiso ? ? 1.00000 ? ?
H315 -.05244 .45354 .65154 .04800 Uiso ? ? 1.00000 ? ?
H323 .48181 .64995 .60812 .06600 Uiso ? ? 1.00000 ? ?
H325 .13518 .74628 .61582 .05300 Uiso ? ? 1.00000 ? ?
H4a 1.07955 1.06117 .49551 .04240 Uiso ? ? 1.00000 ? ?
H4b 1.21422 1.02198 .50504 .04240 Uiso ? ? 1.00000 ? ?
H413 1.16610 1.01136 .62740 .05900 Uiso ? ? 1.00000 ? ?
H415 .92410 1.09217 .55298 .06200 Uiso ? ? 1.00000 ? ?
H423 1.13802 .64291 .50240 .06700 Uiso ? ? 1.00000 ? ?
H425 .93331 .90022 .47191 .06700 Uiso ? ? 1.00000 ? ?
H52a .49895 -.08211 .69636 .09800 Uiso ? ? 1.00000 ? ?
H52b .40018 -.13217 .67004 .09800 Uiso ? ? 1.00000 ? ?
H52c .53689 -.11684 .65704 .09800 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 100 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 108 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 12 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
F ? 0 36 .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 100 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 36 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N114 Ag1 N214 . . . 96.8(3) ?
N114 Ag1 N312 . . . 135.5(3) ?
N114 Ag1 N112 . . '4 646' 127.2(3) ?
N114 Ag1 N122 . . '4 646' 88.3(3) ?
N214 Ag1 N312 . . . 100.5(3) ?
N214 Ag1 N112 . . '4 646' 92.7(3) ?
N214 Ag1 N122 . . '4 646' 169.6(3) ?
N312 Ag1 N112 . . '4 646' 92.7(3) ?
N312 Ag1 N122 . . '4 646' 81.9(3) ?
N112 Ag1 N122 '4 646' . '4 646' 77.1(3) ?
N124 Ag2 N414 . . . 107.1(3) ?
N124 Ag2 N212 . . '1 565' 97.6(3) ?
N124 Ag2 N314 . . '1 665' 119.7(3) ?
N414 Ag2 N212 . . '1 565' 140.0(3) ?
N414 Ag2 N314 . . '1 665' 99.7(3) ?
N212 Ag2 N314 '1 565' . '1 665' 94.6(3) ?
N324 Ag3 N412 . . '1 455' 97.0(3) ?
N324 Ag3 N422 . . '1 455' 95.8(3) ?
N324 Ag3 N224 . . '1 565' 121.3(3) ?
N324 Ag3 N424 . . '3 466' 99.9(3) ?
N412 Ag3 N422 '1 455' . '1 455' 75.7(3) ?
N412 Ag3 N224 '1 455' . '1 565' 90.4(3) ?
N412 Ag3 N424 '1 455' . '3 466' 159.6(3) ?
N422 Ag3 N224 '1 455' . '1 565' 141.9(3) ?
N422 Ag3 N424 '1 455' . '3 466' 91.4(3) ?
N224 Ag3 N424 '1 565' . '3 466' 90.2(3) ?
N111 C1 N121 . . . 113.2(9) ?
N111 C1 H1a . . . 108.3 ?
N111 C1 H1b . . . 108.6 ?
N121 C1 H1a . . . 108.3 ?
N121 C1 H1b . . . 108.9 ?
H1a C1 H1b . . . 109.5 ?
C1 N111 N112 . . . 121.5(8) ?
C1 N111 C115 . . . 128.1(9) ?
N112 N111 C115 . . . 109.0(8) ?
N111 N112 C113 . . . 102.9(8) ?
N111 N112 Ag1 . . '4 656' 125.6(6) ?
C113 N112 Ag1 . . '4 656' 127.1(7) ?
N112 C113 N114 . . . 114.4(9) ?
N112 C113 H113 . . . 122.7 ?
N114 C113 H113 . . . 122.9 ?
Ag1 N114 C113 . . . 137.4(7) ?
Ag1 N114 C115 . . . 117.6(7) ?
C113 N114 C115 . . . 104.0(9) ?
N111 C115 N114 . . . 109.6(9) ?
N111 C115 H115 . . . 125.5 ?
N114 C115 H115 . . . 124.9 ?
C1 N121 N122 . . . 119.7(8) ?
C1 N121 C125 . . . 128.7(9) ?
N122 N121 C125 . . . 110.9(9) ?
N121 N122 C123 . . . 100.6(8) ?
N121 N122 Ag1 . . '4 656' 123.2(6) ?
C123 N122 Ag1 . . '4 656' 129.2(7) ?
N122 C123 N124 . . . 115.5(10) ?
N122 C123 H123 . . . 122.4 ?
N124 C123 H123 . . . 122.1 ?
Ag2 N124 C123 . . . 130.6(7) ?
Ag2 N124 C125 . . . 126.2(7) ?
C123 N124 C125 . . . 102.6(9) ?
N121 C125 N124 . . . 110.5(10) ?
N121 C125 H125 . . . 125.7 ?
N124 C125 H125 . . . 123.9 ?
N211 C2 N221 . . . 110.3(8) ?
N211 C2 H2a . . . 109.5 ?
N211 C2 H2b . . . 109.5 ?
N221 C2 H2a . . . 109.0 ?
N221 C2 H2b . . . 109.0 ?
H2a C2 H2b . . . 109.6 ?
C2 N211 N212 . . . 121.2(8) ?
C2 N211 C215 . . . 129.8(9) ?
N212 N211 C215 . . . 108.9(8) ?
N211 N212 C213 . . . 102.4(8) ?
N211 N212 Ag2 . . '1 545' 130.2(6) ?
C213 N212 Ag2 . . '1 545' 124.0(7) ?
N212 C213 N214 . . . 116.2(9) ?
N212 C213 H213 . . . 121.8 ?
N214 C213 H213 . . . 122.0 ?
Ag1 N214 C213 . . . 133.3(7) ?
Ag1 N214 C215 . . . 124.0(7) ?
C213 N214 C215 . . . 101.7(8) ?
N211 C215 N214 . . . 110.8(9) ?
N211 C215 H215 . . . 125.1 ?
N214 C215 H215 . . . 124.1 ?
C2 N221 N222 . . . 120.0(8) ?
C2 N221 C225 . . . 130.3(9) ?
N222 N221 C225 . . . 109.6(8) ?
N221 N222 C223 . . . 102.6(9) ?
N222 C223 N224 . . . 114.4(9) ?
N222 C223 H223 . . . 123.1 ?
N224 C223 H223 . . . 122.5 ?
C223 N224 C225 . . . 100.6(9) ?
C223 N224 Ag3 . . '1 545' 126.6(7) ?
C225 N224 Ag3 . . '1 545' 132.4(8) ?
N221 C225 N224 . . . 112.7(10) ?
N221 C225 H225 . . . 123.8 ?
N224 C225 H225 . . . 123.4 ?
N311 C3 N321 . . . 113.1(8) ?
N311 C3 H3a . . . 109.5 ?
N311 C3 H3b . . . 109.1 ?
N321 C3 H3a . . . 109.1 ?
N321 C3 H3b . . . 109.0 ?
H3a C3 H3b . . . 106.7 ?
C3 N311 N312 . . . 120.0(8) ?
C3 N311 C315 . . . 130.1(9) ?
N312 N311 C315 . . . 109.9(8) ?
Ag1 N312 N311 . . . 122.3(6) ?
Ag1 N312 C313 . . . 134.3(7) ?
N311 N312 C313 . . . 102.1(8) ?
N312 C313 N314 . . . 114.4(9) ?
N312 C313 H313 . . . 122.7 ?
N314 C313 H313 . . . 122.9 ?
C313 N314 C315 . . . 103.9(8) ?
C313 N314 Ag2 . . '1 445' 130.2(7) ?
C315 N314 Ag2 . . '1 445' 125.9(7) ?
N311 C315 N314 . . . 109.7(9) ?
N311 C315 H315 . . . 125.4 ?
N314 C315 H315 . . . 124.9 ?
C3 N321 N322 . . . 120.0(8) ?
C3 N321 C325 . . . 130.4(9) ?
N322 N321 C325 . . . 109.5(8) ?
N321 N322 C323 . . . 101.6(9) ?
N322 C323 N324 . . . 116.2(10) ?
N322 C323 H323 . . . 121.2 ?
N324 C323 H323 . . . 122.6 ?
Ag3 N324 C323 . . . 126.5(8) ?
Ag3 N324 C325 . . . 129.5(7) ?
C323 N324 C325 . . . 103.7(9) ?
N321 C325 N324 . . . 109.0(9) ?
N321 C325 H325 . . . 125.3 ?
N324 C325 H325 . . . 125.8 ?
N411 C4 N421 . . . 110.1(9) ?
N411 C4 H4a . . . 110.2 ?
N411 C4 H4b . . . 109.9 ?
N421 C4 H4a . . . 110.2 ?
N421 C4 H4b . . . 109.9 ?
H4a C4 H4b . . . 106.6 ?
C4 N411 N412 . . . 120.4(9) ?
C4 N411 C415 . . . 129.9(10) ?
N412 N411 C415 . . . 109.5(8) ?
N411 N412 C413 . . . 101.5(9) ?
N411 N412 Ag3 . . '1 655' 118.0(7) ?
C413 N412 Ag3 . . '1 655' 134.4(8) ?
N412 C413 N414 . . . 115.4(9) ?
N412 C413 H413 . . . 122.1 ?
N414 C413 H413 . . . 122.5 ?
Ag2 N414 C413 . . . 129.2(7) ?
Ag2 N414 C415 . . . 124.7(8) ?
C413 N414 C415 . . . 103.6(9) ?
N411 C415 N414 . . . 109.9(10) ?
N411 C415 H415 . . . 124.7 ?
N414 C415 H415 . . . 125.4 ?
C4 N421 N422 . . . 120.9(10) ?
C4 N421 C425 . . . 130.6(10) ?
N422 N421 C425 . . . 108.5(9) ?
N421 N422 C423 . . . 103.8(10) ?
N421 N422 Ag3 . . '1 655' 115.6(7) ?
C423 N422 Ag3 . . '1 655' 140.5(8) ?
N422 C423 N424 . . . 113.3(11) ?
N422 C423 H423 . . . 123.2 ?
N424 C423 H423 . . . 123.5 ?
C423 N424 C425 . . . 103.5(10) ?
C423 N424 Ag3 . . '3 566' 134.3(8) ?
C425 N424 Ag3 . . '3 566' 121.6(8) ?
N421 C425 N424 . . . 110.9(10) ?
N421 C425 H425 . . . 124.0 ?
N424 C425 H425 . . . 125.1 ?
O11 S01 O12 . . . 112.9(7) ?
O11 S01 O13 . . . 116.6(8) ?
O11 S01 C01 . . . 102.8(6) ?
O12 S01 O13 . . . 115.0(9) ?
O12 S01 C01 . . . 104.9(7) ?
O13 S01 C01 . . . 102.4(6) ?
S01 C01 F11 . . . 114.4(9) ?
S01 C01 F12 . . . 115.4(9) ?
S01 C01 F13 . . . 111.9(9) ?
F11 C01 F12 . . . 106.0(10) ?
F11 C01 F13 . . . 103.1(10) ?
F12 C01 F13 . . . 104.9(10) ?
O21 S02 O22 . . . 116.6(6) ?
O21 S02 O23 . . . 112.1(6) ?
O21 S02 C02 . . . 104.6(7) ?
O22 S02 O23 . . . 115.9(6) ?
O22 S02 C02 . . . 103.3(7) ?
O23 S02 C02 . . . 102.0(6) ?
S02 C02 F21 . . . 109.2(11) ?
S02 C02 F22 . . . 112.3(11) ?
S02 C02 F23 . . . 113.8(11) ?
F21 C02 F22 . . . 107.7(12) ?
F21 C02 F23 . . . 105.1(14) ?
F22 C02 F23 . . . 108.3(13) ?
O31 S03 O32 . . . 115.5(12) ?
O31 S03 O33 . . . 120.6(13) ?
O31 S03 C03 . . . 109.0(17) ?
O32 S03 O33 . . . 101.5(11) ?
O32 S03 C03 . . . 105.3(16) ?
O33 S03 C03 . . . 103.3(16) ?
O31' S03 O32' . . . 118.6(12) ?
O31' S03 O33' . . . 104.2(12) ?
O31' S03 C03' . . . 107.6(11) ?
O32' S03 O33' . . . 109.9(13) ?
O32' S03 C03' . . . 118.1(13) ?
O33' S03 C03' . . . 95.0(13) ?
S03 C03 F31 . . . 113(3) ?
S03 C03 F32 . . . 100(3) ?
S03 C03 F33 . . . 123(3) ?
F31 C03 F32 . . . 115(3) ?
F31 C03 F33 . . . 108(4) ?
F32 C03 F33 . . . 96(3) ?
S03 C03' F31' . . . 108.3(17) ?
S03 C03' F32' . . . 118(2) ?
S03 C03' F33' . . . 91.8(16) ?
F31' C03' F32' . . . 122(2) ?
F31' C03' F33' . . . 111(2) ?
F32' C03' F33' . . . 101(2) ?
N51 C51 C52 . . . 177.4(15) ?
C51 C52 H52a . . . 108.3 ?
C51 C52 H52b . . . 111.3 ?
C51 C52 H52c . . . 109.0 ?
H52a C52 H52b . . . 108.5 ?
H52a C52 H52c . . . 109.5 ?
H52b C52 H52c . . . 110.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N114 . . 2.356(9) ?
Ag1 N214 . . 2.371(8) ?
Ag1 N312 . . 2.385(8) ?
Ag1 N112 . '4 646' 2.517(8) ?
Ag1 N122 . '4 646' 2.635(9) ?
Ag2 N124 . . 2.272(9) ?
Ag2 N414 . . 2.301(9) ?
Ag2 N212 . '1 565' 2.371(8) ?
Ag2 N314 . '1 665' 2.351(8) ?
Ag3 N324 . . 2.334(9) ?
Ag3 N412 . '1 455' 2.549(10) ?
Ag3 N422 . '1 455' 2.705(10) ?
Ag3 N224 . '1 565' 2.316(9) ?
Ag3 N424 . '3 466' 2.390(10) ?
C1 N111 . . 1.442(14) ?
C1 N121 . . 1.445(13) ?
C1 H1a . . .956 ?
C1 H1b . . .943 ?
N111 N112 . . 1.358(12) ?
N111 C115 . . 1.348(13) ?
N112 C113 . . 1.300(14) ?
C113 N114 . . 1.350(14) ?
C113 H113 . . .951 ?
N114 C115 . . 1.302(14) ?
C115 H115 . . .957 ?
N121 N122 . . 1.366(12) ?
N121 C125 . . 1.326(14) ?
N122 C123 . . 1.318(15) ?
C123 N124 . . 1.365(14) ?
C123 H123 . . .953 ?
N124 C125 . . 1.302(15) ?
C125 H125 . . .951 ?
C2 N211 . . 1.439(13) ?
C2 N221 . . 1.469(13) ?
C2 H2a . . .952 ?
C2 H2b . . .947 ?
N211 N212 . . 1.369(11) ?
N211 C215 . . 1.330(13) ?
N212 C213 . . 1.299(13) ?
C213 N214 . . 1.350(14) ?
C213 H213 . . .955 ?
N214 C215 . . 1.333(13) ?
C215 H215 . . .951 ?
N221 N222 . . 1.353(13) ?
N221 C225 . . 1.315(14) ?
N222 C223 . . 1.308(14) ?
C223 N224 . . 1.398(15) ?
C223 H223 . . .954 ?
N224 C225 . . 1.306(14) ?
C225 H225 . . .951 ?
C3 N311 . . 1.442(12) ?
C3 N321 . . 1.446(13) ?
C3 H3a . . .965 ?
C3 H3b . . .968 ?
N311 N312 . . 1.358(11) ?
N311 C315 . . 1.331(13) ?
N312 C313 . . 1.314(13) ?
C313 N314 . . 1.345(13) ?
C313 H313 . . .947 ?
N314 C315 . . 1.305(14) ?
C315 H315 . . .954 ?
N321 N322 . . 1.368(12) ?
N321 C325 . . 1.332(13) ?
N322 C323 . . 1.298(15) ?
C323 N324 . . 1.317(15) ?
C323 H323 . . .951 ?
N324 C325 . . 1.322(14) ?
C325 H325 . . .949 ?
C4 N411 . . 1.444(14) ?
C4 N421 . . 1.422(15) ?
C4 H4a . . .966 ?
C4 H4b . . .969 ?
N411 N412 . . 1.360(13) ?
N411 C415 . . 1.355(15) ?
N412 C413 . . 1.292(14) ?
C413 N414 . . 1.363(15) ?
C413 H413 . . .948 ?
N414 C415 . . 1.271(14) ?
C415 H415 . . .952 ?
N421 N422 . . 1.359(14) ?
N421 C425 . . 1.336(15) ?
N422 C423 . . 1.320(16) ?
C423 N424 . . 1.357(16) ?
C423 H423 . . .947 ?
N424 C425 . . 1.314(15) ?
C425 H425 . . .953 ?
S01 O11 . . 1.422(10) ?
S01 O12 . . 1.430(13) ?
S01 O13 . . 1.417(11) ?
S01 C01 . . 1.739(13) ?
C01 F11 . . 1.343(16) ?
C01 F12 . . 1.303(15) ?
C01 F13 . . 1.358(15) ?
S02 O21 . . 1.408(10) ?
S02 O22 . . 1.434(10) ?
S02 O23 . . 1.438(9) ?
S02 C02 . . 1.777(15) ?
C02 F21 . . 1.35(2) ?
C02 F22 . . 1.32(2) ?
C02 F23 . . 1.284(17) ?
S03 O31 . . 1.36(2) ?
S03 O32 . . 1.57(2) ?
S03 O33 . . 1.38(2) ?
S03 C03 . . 1.74(4) ?
S03 O31' . . 1.462(18) ?
S03 O32' . . 1.28(2) ?
S03 O33' . . 1.72(3) ?
S03 C03' . . 1.84(3) ?
C03 F31 . . 1.32(5) ?
C03 F32 . . 1.35(5) ?
C03 F33 . . 1.15(5) ?
C03' F31' . . 1.30(3) ?
C03' F32' . . 1.14(3) ?
C03' F33' . . 1.39(3) ?
N51 C51 . . 1.174(19) ?
C51 C52 . . 1.42(2) ?
C52 H52a . . .960 ?
C52 H52b . . .946 ?
C52 H52c . . .940 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
