#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/64/4316427.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_4316427
loop_
_publ_author_name
'Tyler J. Morin'
'Andrew Merkel'
'Sergey V. Lindeman'
'James R. Gardinier'
_publ_section_title
;
 Breaking the Cycle: Impact of Sterically-Tailored
 Tetra(pyrazolyl)lutidines on the Self-Assembly of Silver(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7992
_journal_page_last               8002
_journal_paper_doi               10.1021/ic1010538
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C46 H68 Ag F3 N10 O3.5 S'
_chemical_formula_weight         1038.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 108.111(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1224(6)
_cell_length_b                   29.4322(10)
_cell_length_c                   23.6489(8)
_cell_measurement_reflns_used    8431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68
_cell_measurement_theta_min      3
_cell_volume                     10665.8(7)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'APEX2-2009.3-0 (Bruker, 2009)'
_computing_data_reduction        'TWINABS-2008/2 (Bruker, 2008)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF-2008/2 (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2008/4(Bruker, 2008)'
_computing_structure_solution    'XS/SHELXTL-2008/4 (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53558
_diffrn_reflns_theta_full        68.11
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS. Program for empirical absorption correction of
 area-detector data for twinned crystals. 
 University of Goetingen. Germany.  Sheldrick, G. M. 2007
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         40241
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1011P)²+25.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                37599
_reflns_number_total             40241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1010538_si_002_6.cif
_cod_data_source_block           5_CH3CN_0.5Et2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan'' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        10665.8(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C46 H68 Ag F3 N10 O3.50 S'
_cod_database_code               4316427
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'
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 1.02676(3) 0.668677(14) 0.582552(17) 0.03569(10) Uani 1 1 d . . .
Ag2 Ag 0.48997(3) 0.586135(13) 0.500536(16) 0.03325(9) Uani 1 1 d . . .
N1 N 0.7468(3) 0.64038(17) 0.5155(3) 0.0349(15) Uani 1 1 d . . .
N11 N 0.9539(4) 0.69894(18) 0.6484(2) 0.0351(12) Uani 1 1 d . . .
N12 N 0.8752(4) 0.72007(19) 0.6270(2) 0.0355(13) Uani 1 1 d . . .
N21 N 0.9110(3) 0.69110(18) 0.5082(2) 0.0354(12) Uani 1 1 d . . .
N22 N 0.8482(3) 0.71717(17) 0.5197(2) 0.0328(12) Uani 1 1 d . . .
N41 N 0.5753(4) 0.52846(19) 0.4772(2) 0.0377(12) Uani 1 1 d . . .
N42 N 0.6368(4) 0.5360(2) 0.4472(3) 0.0354(13) Uani 1 1 d . . .
N31 N 0.5501(3) 0.63292(17) 0.4490(2) 0.0293(11) Uani 1 1 d . . .
N32 N 0.6036(3) 0.61506(17) 0.4201(2) 0.0333(12) Uani 1 1 d . . .
C2 C 0.7925(5) 0.6555(2) 0.5692(3) 0.0333(14) Uani 1 1 d . . .
C3 C 0.8138(5) 0.6294(2) 0.6205(3) 0.0367(13) Uani 1 1 d . . .
H3 H 0.8442 0.6419 0.6583 0.044 Uiso 1 1 calc R . .
C4 C 0.7887(4) 0.5844(2) 0.6141(3) 0.0342(16) Uani 1 1 d . . .
H4 H 0.8029 0.5652 0.6480 0.041 Uiso 1 1 calc R . .
C5 C 0.7436(5) 0.5672(2) 0.5594(3) 0.0358(14) Uani 1 1 d . . .
H5 H 0.7277 0.5360 0.5546 0.043 Uiso 1 1 calc R . .
C6 C 0.7216(5) 0.5966(2) 0.5109(3) 0.0294(13) Uani 1 1 d . . .
C1 C 0.8166(4) 0.7057(2) 0.5689(3) 0.0318(14) Uani 1 1 d . . .
H1 H 0.7612 0.7232 0.5625 0.038 Uiso 1 1 calc R . .
C7 C 0.6696(4) 0.5819(2) 0.4484(3) 0.0366(14) Uani 1 1 d . . .
H7 H 0.7116 0.5813 0.4250 0.044 Uiso 1 1 calc R . .
C11 C 0.9848(4) 0.7120(2) 0.7047(3) 0.0362(14) Uani 1 1 d . . .
C12 C 0.9256(4) 0.7395(2) 0.7202(3) 0.0370(14) Uani 1 1 d . . .
H12 H 0.9324 0.7523 0.7583 0.044 Uiso 1 1 calc R . .
C13 C 0.8545(5) 0.7449(2) 0.6695(3) 0.0353(16) Uani 1 1 d . . .
C21 C 0.9185(6) 0.7084(3) 0.4580(3) 0.0493(18) Uani 1 1 d . . .
C22 C 0.8611(5) 0.7440(2) 0.4375(3) 0.0447(17) Uani 1 1 d . . .
H22 H 0.8541 0.7612 0.4023 0.054 Uiso 1 1 calc R . .
C23 C 0.8167(5) 0.7496(2) 0.4772(3) 0.0383(15) Uani 1 1 d . . .
C41 C 0.5712(4) 0.4840(2) 0.4804(3) 0.0348(14) Uani 1 1 d . . .
C42 C 0.6264(5) 0.4624(2) 0.4540(3) 0.0382(15) Uani 1 1 d . . .
H42 H 0.6336 0.4306 0.4507 0.046 Uiso 1 1 calc R . .
C43 C 0.6685(5) 0.4964(3) 0.4337(3) 0.0429(18) Uani 1 1 d . . .
C31 C 0.5032(4) 0.6639(2) 0.4126(3) 0.0310(12) Uani 1 1 d . . .
C32 C 0.5246(4) 0.6655(2) 0.3596(3) 0.0351(14) Uani 1 1 d . . .
H32 H 0.4993 0.6847 0.3265 0.042 Uiso 1 1 calc R . .
C33 C 0.5885(5) 0.6342(2) 0.3647(3) 0.0330(14) Uani 1 1 d . . .
C14 C 1.0714(5) 0.6942(2) 0.7435(3) 0.0438(17) Uani 1 1 d . . .
H14 H 1.0968 0.6753 0.7178 0.053 Uiso 1 1 calc R . .
C17 C 0.7708(5) 0.7714(3) 0.6574(3) 0.0452(18) Uani 1 1 d . . .
H17 H 0.7563 0.7846 0.6165 0.054 Uiso 1 1 calc R . .
C24 C 0.9879(8) 0.6892(4) 0.4317(4) 0.077(4) Uani 1 1 d . . .
H24 H 1.0432 0.6965 0.4639 0.093 Uiso 1 1 calc R . .
C27 C 0.7449(5) 0.7824(2) 0.4783(3) 0.0393(15) Uani 1 1 d . . .
H27 H 0.7509 0.7894 0.5208 0.047 Uiso 1 1 calc R . .
C44 C 0.5123(5) 0.4638(2) 0.5132(3) 0.0394(18) Uani 1 1 d . . .
H44 H 0.4806 0.4894 0.5252 0.047 Uiso 1 1 calc R . .
C47 C 0.7385(5) 0.4945(3) 0.4030(4) 0.048(2) Uani 1 1 d . . .
H47 H 0.7239 0.5173 0.3700 0.058 Uiso 1 1 calc R . .
C34 C 0.4315(5) 0.6900(2) 0.4285(3) 0.0401(18) Uani 1 1 d . . .
H34 H 0.3812 0.6689 0.4233 0.048 Uiso 1 1 calc R . .
C37 C 0.6405(6) 0.6214(2) 0.3241(3) 0.0418(14) Uani 1 1 d . . .
H37 H 0.6534 0.5881 0.3284 0.050 Uiso 1 1 calc R . .
C15 C 1.1359(5) 0.7327(3) 0.7695(3) 0.049(2) Uani 1 1 d . . .
H15A H 1.1429 0.7516 0.7371 0.073 Uiso 1 1 calc R . .
H15B H 1.1926 0.7198 0.7921 0.073 Uiso 1 1 calc R . .
H15C H 1.1137 0.7514 0.7959 0.073 Uiso 1 1 calc R . .
C16 C 1.0619(5) 0.6641(2) 0.7925(3) 0.0503(18) Uani 1 1 d . . .
H16A H 1.0209 0.6395 0.7753 0.075 Uiso 1 1 calc R . .
H16B H 1.0398 0.6820 0.8197 0.075 Uiso 1 1 calc R . .
H16C H 1.1189 0.6512 0.8145 0.075 Uiso 1 1 calc R . .
C18 C 0.6964(5) 0.7406(3) 0.6592(4) 0.056(2) Uani 1 1 d . . .
H18A H 0.6901 0.7160 0.6303 0.083 Uiso 1 1 calc R . .
H18B H 0.6421 0.7581 0.6494 0.083 Uiso 1 1 calc R . .
H18C H 0.7088 0.7277 0.6992 0.083 Uiso 1 1 calc R . .
C19 C 0.7822(6) 0.8102(3) 0.7009(4) 0.057(2) Uani 1 1 d . . .
H19A H 0.8309 0.8294 0.6990 0.086 Uiso 1 1 calc R . .
H19B H 0.7944 0.7981 0.7412 0.086 Uiso 1 1 calc R . .
H19C H 0.7286 0.8284 0.6907 0.086 Uiso 1 1 calc R . .
C25 C 0.9967(10) 0.7166(5) 0.3833(6) 0.125(6) Uani 1 1 d . . .
H25A H 1.0387 0.7024 0.3665 0.188 Uiso 1 1 calc R . .
H25B H 1.0175 0.7470 0.3982 0.188 Uiso 1 1 calc R . .
H25C H 0.9399 0.7192 0.3525 0.188 Uiso 1 1 calc R . .
C26 C 0.9909(7) 0.6387(3) 0.4309(6) 0.081(3) Uani 1 1 d . . .
H26A H 1.0347 0.6288 0.4126 0.122 Uiso 1 1 calc R . .
H26B H 0.9336 0.6269 0.4077 0.122 Uiso 1 1 calc R . .
H26C H 1.0064 0.6271 0.4717 0.122 Uiso 1 1 calc R . .
C28 C 0.7505(5) 0.8268(2) 0.4469(3) 0.0466(16) Uani 1 1 d . . .
H28A H 0.8060 0.8418 0.4671 0.070 Uiso 1 1 calc R . .
H28B H 0.7021 0.8467 0.4478 0.070 Uiso 1 1 calc R . .
H28C H 0.7469 0.8206 0.4055 0.070 Uiso 1 1 calc R . .
C29 C 0.6561(5) 0.7596(3) 0.4503(4) 0.0484(18) Uani 1 1 d . . .
H29A H 0.6531 0.7315 0.4719 0.073 Uiso 1 1 calc R . .
H29B H 0.6489 0.7523 0.4086 0.073 Uiso 1 1 calc R . .
H29C H 0.6095 0.7802 0.4523 0.073 Uiso 1 1 calc R . .
C45 C 0.5687(5) 0.4402(2) 0.5701(3) 0.0461(16) Uani 1 1 d . . .
H45A H 0.5310 0.4270 0.5912 0.069 Uiso 1 1 calc R . .
H45B H 0.6081 0.4624 0.5957 0.069 Uiso 1 1 calc R . .
H45C H 0.6031 0.4160 0.5596 0.069 Uiso 1 1 calc R . .
C46 C 0.4450(5) 0.4321(2) 0.4742(4) 0.0504(18) Uani 1 1 d . . .
H46A H 0.4079 0.4202 0.4966 0.076 Uiso 1 1 calc R . .
H46B H 0.4744 0.4068 0.4613 0.076 Uiso 1 1 calc R . .
H46C H 0.4090 0.4486 0.4392 0.076 Uiso 1 1 calc R . .
C48 C 0.8276(6) 0.5056(3) 0.4455(4) 0.055(2) Uani 1 1 d . . .
H48A H 0.8709 0.5046 0.4243 0.082 Uiso 1 1 calc R . .
H48B H 0.8429 0.4834 0.4779 0.082 Uiso 1 1 calc R . .
H48C H 0.8266 0.5361 0.4619 0.082 Uiso 1 1 calc R . .
C49 C 0.7404(5) 0.4477(3) 0.3766(3) 0.0490(19) Uani 1 1 d . . .
H49A H 0.7863 0.4467 0.3575 0.074 Uiso 1 1 calc R . .
H49B H 0.6838 0.4414 0.3469 0.074 Uiso 1 1 calc R . .
H49C H 0.7523 0.4248 0.4082 0.074 Uiso 1 1 calc R . .
C35 C 0.3988(6) 0.7306(3) 0.3871(4) 0.0541(19) Uani 1 1 d . . .
H35A H 0.3791 0.7201 0.3457 0.081 Uiso 1 1 calc R . .
H35B H 0.4463 0.7526 0.3924 0.081 Uiso 1 1 calc R . .
H35C H 0.3501 0.7451 0.3967 0.081 Uiso 1 1 calc R . .
C36 C 0.4625(5) 0.7056(3) 0.4940(4) 0.052(2) Uani 1 1 d . . .
H36A H 0.4154 0.7223 0.5028 0.077 Uiso 1 1 calc R . .
H36B H 0.5135 0.7254 0.5007 0.077 Uiso 1 1 calc R . .
H36C H 0.4782 0.6790 0.5200 0.077 Uiso 1 1 calc R . .
C38 C 0.5878(5) 0.6312(3) 0.2590(3) 0.0502(19) Uani 1 1 d . . .
H38A H 0.5334 0.6137 0.2482 0.075 Uiso 1 1 calc R . .
H38B H 0.6222 0.6224 0.2331 0.075 Uiso 1 1 calc R . .
H38C H 0.5743 0.6637 0.2542 0.075 Uiso 1 1 calc R . .
C39 C 0.7284(5) 0.6478(3) 0.3413(3) 0.0484(18) Uani 1 1 d . . .
H39A H 0.7619 0.6409 0.3827 0.073 Uiso 1 1 calc R . .
H39B H 0.7167 0.6805 0.3371 0.073 Uiso 1 1 calc R . .
H39C H 0.7620 0.6386 0.3151 0.073 Uiso 1 1 calc R . .
N1A N 0.2714(3) 0.61505(17) 0.5701(2) 0.0282(13) Uani 1 1 d . . .
N11A N 0.3591(4) 0.55398(18) 0.4371(2) 0.0339(12) Uani 1 1 d . . .
N12A N 0.2956(4) 0.53531(18) 0.4577(2) 0.0325(13) Uani 1 1 d . . .
N21A N 0.4431(3) 0.56608(17) 0.5767(2) 0.0303(11) Uani 1 1 d . . .
N22A N 0.3693(4) 0.53796(18) 0.5636(2) 0.0326(11) Uani 1 1 d . . .
N41A N 0.1326(4) 0.62244(18) 0.6337(2) 0.0343(12) Uani 1 1 d . . .
N42A N 0.2144(4) 0.63982(17) 0.6647(2) 0.0344(12) Uani 1 1 d . . .
N31A N 0.1343(4) 0.72570(18) 0.6068(2) 0.0368(12) Uani 1 1 d . . .
N32A N 0.2207(4) 0.71902(19) 0.6369(3) 0.0342(13) Uani 1 1 d . . .
C2A C 0.2702(5) 0.5995(2) 0.5168(3) 0.0307(13) Uani 1 1 d . . .
C3A C 0.2478(5) 0.6264(2) 0.4663(3) 0.0332(13) Uani 1 1 d . . .
H3A H 0.2438 0.6138 0.4286 0.040 Uiso 1 1 calc R . .
C4A C 0.2314(4) 0.6716(2) 0.4717(3) 0.0372(17) Uani 1 1 d . . .
H4A H 0.2179 0.6910 0.4380 0.045 Uiso 1 1 calc R . .
C5A C 0.2346(5) 0.6888(2) 0.5273(3) 0.0376(14) Uani 1 1 d . . .
H5A H 0.2266 0.7202 0.5328 0.045 Uiso 1 1 calc R . .
C6A C 0.2499(5) 0.6587(2) 0.5738(3) 0.0298(13) Uani 1 1 d . . .
C1A C 0.2927(4) 0.5492(2) 0.5162(3) 0.0357(15) Uani 1 1 d . . .
H1A H 0.2436 0.5320 0.5236 0.043 Uiso 1 1 calc R . .
C7A C 0.2557(4) 0.6731(2) 0.6365(3) 0.0324(13) Uani 1 1 d . . .
H7A H 0.3190 0.6742 0.6602 0.039 Uiso 1 1 calc R . .
C11A C 0.3387(4) 0.5407(2) 0.3812(3) 0.0333(14) Uani 1 1 d . . .
C12A C 0.2632(4) 0.5137(2) 0.3655(3) 0.0355(14) Uani 1 1 d . . .
H12A H 0.2358 0.5002 0.3278 0.043 Uiso 1 1 calc R . .
C13A C 0.2365(5) 0.5105(2) 0.4155(3) 0.0343(14) Uani 1 1 d . . .
C21A C 0.4978(5) 0.5492(2) 0.6266(3) 0.0365(14) Uani 1 1 d . . .
C22A C 0.4613(5) 0.5118(2) 0.6458(3) 0.0422(16) Uani 1 1 d . . .
H22B H 0.4878 0.4941 0.6803 0.051 Uiso 1 1 calc R . .
C23A C 0.3813(5) 0.5051(2) 0.6065(3) 0.0357(14) Uani 1 1 d . . .
C41A C 0.1208(5) 0.5902(2) 0.6689(3) 0.0417(16) Uani 1 1 d . . .
C42A C 0.1913(5) 0.5861(2) 0.7217(3) 0.0405(15) Uani 1 1 d . . .
H42B H 0.1972 0.5654 0.7535 0.049 Uiso 1 1 calc R . .
C43A C 0.2498(5) 0.6188(2) 0.7170(3) 0.0425(16) Uani 1 1 d . . .
C31A C 0.1247(5) 0.7711(2) 0.6071(3) 0.0364(15) Uani 1 1 d . . .
C32A C 0.2042(5) 0.7923(2) 0.6380(3) 0.0449(17) Uani 1 1 d . . .
H32B H 0.2140 0.8240 0.6443 0.054 Uiso 1 1 calc R . .
C33A C 0.2641(5) 0.7585(2) 0.6569(3) 0.0387(16) Uani 1 1 d . . .
C14A C 0.3937(5) 0.5565(2) 0.3435(3) 0.0392(17) Uani 1 1 d . . .
H14B H 0.4445 0.5737 0.3700 0.047 Uiso 1 1 calc R . .
C17A C 0.1602(5) 0.4870(3) 0.4252(3) 0.0447(18) Uani 1 1 d . . .
H17B H 0.1809 0.4730 0.4657 0.054 Uiso 1 1 calc R . .
C24A C 0.5864(5) 0.5693(3) 0.6532(3) 0.052(2) Uani 1 1 d . . .
H24B H 0.6266 0.5542 0.6342 0.062 Uiso 1 1 calc R . .
C27A C 0.3083(5) 0.4715(2) 0.6051(3) 0.0390(15) Uani 1 1 d . . .
H27B H 0.2744 0.4659 0.5624 0.047 Uiso 1 1 calc R . .
C44A C 0.0354(5) 0.5641(3) 0.6510(4) 0.048(2) Uani 1 1 d . . .
H44B H -0.0112 0.5857 0.6535 0.057 Uiso 1 1 calc R . .
C47A C 0.3393(5) 0.6297(2) 0.7583(3) 0.0435(15) Uani 1 1 d . . .
H47B H 0.3492 0.6631 0.7565 0.052 Uiso 1 1 calc R . .
C34A C 0.0356(6) 0.7911(2) 0.5733(3) 0.0413(17) Uani 1 1 d . . .
H34B H -0.0062 0.7652 0.5603 0.050 Uiso 1 1 calc R . .
C37A C 0.3612(6) 0.7614(2) 0.6857(4) 0.060(2) Uani 1 1 d . . .
H37B H 0.3787 0.7360 0.7151 0.072 Uiso 1 1 calc R . .
C15A C 0.4302(5) 0.5162(2) 0.3175(3) 0.0472(19) Uani 1 1 d . . .
H15D H 0.4632 0.4962 0.3499 0.071 Uiso 1 1 calc R . .
H15E H 0.4688 0.5274 0.2957 0.071 Uiso 1 1 calc R . .
H15F H 0.3819 0.4991 0.2903 0.071 Uiso 1 1 calc R . .
C16A C 0.3413(5) 0.5893(2) 0.2954(3) 0.0439(16) Uani 1 1 d . . .
H16D H 0.3213 0.6150 0.3142 0.066 Uiso 1 1 calc R . .
H16E H 0.2907 0.5734 0.2688 0.066 Uiso 1 1 calc R . .
H16F H 0.3783 0.6005 0.2725 0.066 Uiso 1 1 calc R . .
C18A C 0.1281(6) 0.4490(3) 0.3814(4) 0.056(2) Uani 1 1 d . . .
H18D H 0.1767 0.4287 0.3826 0.084 Uiso 1 1 calc R . .
H18E H 0.1039 0.4616 0.3413 0.084 Uiso 1 1 calc R . .
H18F H 0.0827 0.4320 0.3918 0.084 Uiso 1 1 calc R . .
C19A C 0.0867(5) 0.5194(3) 0.4247(4) 0.060(2) Uani 1 1 d . . .
H19D H 0.1091 0.5434 0.4543 0.091 Uiso 1 1 calc R . .
H19E H 0.0403 0.5027 0.4344 0.091 Uiso 1 1 calc R . .
H19F H 0.0632 0.5331 0.3852 0.091 Uiso 1 1 calc R . .
C25A C 0.6217(5) 0.5609(4) 0.7198(3) 0.072(3) Uani 1 1 d . . .
H25D H 0.6197 0.5282 0.7276 0.108 Uiso 1 1 calc R . .
H25E H 0.5859 0.5773 0.7398 0.108 Uiso 1 1 calc R . .
H25F H 0.6821 0.5716 0.7348 0.108 Uiso 1 1 calc R . .
C26A C 0.5893(6) 0.6223(3) 0.6421(4) 0.060(2) Uani 1 1 d . . .
H26D H 0.5694 0.6283 0.5993 0.090 Uiso 1 1 calc R . .
H26E H 0.6493 0.6333 0.6593 0.090 Uiso 1 1 calc R . .
H26F H 0.5512 0.6380 0.6609 0.090 Uiso 1 1 calc R . .
C28A C 0.3479(5) 0.4262(2) 0.6325(4) 0.0525(19) Uani 1 1 d . . .
H28D H 0.3009 0.4047 0.6312 0.079 Uiso 1 1 calc R . .
H28E H 0.3835 0.4311 0.6739 0.079 Uiso 1 1 calc R . .
H28F H 0.3844 0.4139 0.6099 0.079 Uiso 1 1 calc R . .
C29A C 0.2469(5) 0.4912(3) 0.6350(4) 0.0488(18) Uani 1 1 d . . .
H29D H 0.2007 0.4691 0.6334 0.073 Uiso 1 1 calc R . .
H29E H 0.2210 0.5191 0.6146 0.073 Uiso 1 1 calc R . .
H29F H 0.2790 0.4980 0.6766 0.073 Uiso 1 1 calc R . .
C45A C 0.0351(8) 0.5251(4) 0.6921(4) 0.090(4) Uani 1 1 d . . .
H45D H -0.0225 0.5106 0.6799 0.135 Uiso 1 1 calc R . .
H45E H 0.0482 0.5364 0.7329 0.135 Uiso 1 1 calc R . .
H45F H 0.0794 0.5028 0.6903 0.135 Uiso 1 1 calc R . .
C46A C 0.0106(6) 0.5475(3) 0.5881(4) 0.060(3) Uani 1 1 d . . .
H46D H 0.0025 0.5736 0.5611 0.090 Uiso 1 1 calc R . .
H46E H -0.0439 0.5302 0.5789 0.090 Uiso 1 1 calc R . .
H46F H 0.0571 0.5280 0.5831 0.090 Uiso 1 1 calc R . .
C48A C 0.3472(6) 0.6171(3) 0.8224(3) 0.062(2) Uani 1 1 d . . .
H48D H 0.3015 0.6326 0.8343 0.093 Uiso 1 1 calc R . .
H48E H 0.4046 0.6264 0.8487 0.093 Uiso 1 1 calc R . .
H48F H 0.3406 0.5841 0.8254 0.093 Uiso 1 1 calc R . .
C49A C 0.4077(5) 0.6052(3) 0.7384(4) 0.058(2) Uani 1 1 d . . .
H49D H 0.4013 0.6133 0.6971 0.087 Uiso 1 1 calc R . .
H49E H 0.4004 0.5723 0.7414 0.087 Uiso 1 1 calc R . .
H49F H 0.4659 0.6141 0.7639 0.087 Uiso 1 1 calc R . .
C35A C 0.0418(5) 0.8148(2) 0.5171(3) 0.0415(15) Uani 1 1 d . . .
H35D H -0.0150 0.8278 0.4952 0.062 Uiso 1 1 calc R . .
H35E H 0.0590 0.7927 0.4918 0.062 Uiso 1 1 calc R . .
H35F H 0.0855 0.8391 0.5282 0.062 Uiso 1 1 calc R . .
C36A C 0.0005(5) 0.8221(2) 0.6113(3) 0.0442(16) Uani 1 1 d . . .
H36D H -0.0563 0.8341 0.5875 0.066 Uiso 1 1 calc R . .
H36E H 0.0412 0.8472 0.6260 0.066 Uiso 1 1 calc R . .
H36F H -0.0064 0.8049 0.6451 0.066 Uiso 1 1 calc R . .
C38A C 0.4112(7) 0.7562(4) 0.6424(5) 0.080(3) Uani 1 1 d . . .
H38D H 0.4738 0.7592 0.6634 0.119 Uiso 1 1 calc R . .
H38E H 0.3930 0.7797 0.6117 0.119 Uiso 1 1 calc R . .
H38F H 0.3996 0.7261 0.6237 0.119 Uiso 1 1 calc R . .
C39A C 0.3828(6) 0.8067(3) 0.7209(5) 0.092(4) Uani 1 1 d . . .
H39D H 0.4462 0.8095 0.7388 0.139 Uiso 1 1 calc R . .
H39E H 0.3551 0.8070 0.7524 0.139 Uiso 1 1 calc R . .
H39F H 0.3609 0.8323 0.6939 0.139 Uiso 1 1 calc R . .
S1 S 0.09945(15) 0.62037(10) 0.04791(12) 0.0663(5) Uani 1 1 d . . .
O1 O 0.1457(5) 0.6624(3) 0.0597(3) 0.101(3) Uani 1 1 d . . .
O2 O 0.1366(6) 0.5849(3) 0.0247(3) 0.107(3) Uani 1 1 d . . .
O3 O 0.0676(7) 0.6055(4) 0.0962(4) 0.124(3) Uani 1 1 d . . .
C2S C -0.0003(8) 0.6324(4) -0.0128(5) 0.087(4) Uani 1 1 d . . .
F1 F 0.0178(5) 0.6453(2) -0.0604(3) 0.0992(19) Uani 1 1 d . . .
F2 F -0.0437(6) 0.6658(3) 0.0048(5) 0.141(3) Uani 1 1 d . . .
F3 F -0.0527(6) 0.5959(3) -0.0237(4) 0.135(3) Uani 1 1 d . . .
S2 S 0.7650(2) 0.54662(9) 0.22032(13) 0.0466(10) Uani 0.633(7) 1 d PD A 1
O4 O 0.7786(13) 0.5163(5) 0.1714(7) 0.068(6) Uani 0.633(7) 1 d PD A 1
O5 O 0.7689(12) 0.5908(4) 0.2039(5) 0.072(4) Uani 0.633(7) 1 d PD A 1
O6 O 0.7020(6) 0.5393(3) 0.2497(5) 0.062(2) Uani 0.633(7) 1 d PD A 1
C3S C 0.8680(9) 0.5411(5) 0.2763(5) 0.051(5) Uani 0.633(7) 1 d PD A 1
F4 F 0.9376(7) 0.5461(4) 0.2615(5) 0.084(3) Uani 0.633(7) 1 d PD A 1
F5 F 0.8776(7) 0.4947(4) 0.2976(5) 0.083(3) Uani 0.633(7) 1 d PD A 1
F6 F 0.8758(8) 0.5649(4) 0.3269(4) 0.096(4) Uani 0.633(7) 1 d PD A 1
S2A S 0.8046(6) 0.5581(2) 0.1907(3) 0.082(3) Uani 0.367(7) 1 d PD A 2
O4A O 0.7553(18) 0.5130(6) 0.1745(10) 0.043(6) Uani 0.367(7) 1 d PD A 2
O5A O 0.7519(14) 0.5945(5) 0.1800(8) 0.052(5) Uani 0.367(7) 1 d PD A 2
O6A O 0.8795(10) 0.5684(6) 0.1733(6) 0.067(5) Uani 0.367(7) 1 d PD A 2
C3SA C 0.8415(11) 0.5508(5) 0.2688(6) 0.011(4) Uiso 0.367(7) 1 d PD A 2
F4A F 0.7825(18) 0.5356(7) 0.2891(9) 0.166(15) Uani 0.367(7) 1 d PD A 2
F5A F 0.9031(13) 0.5131(7) 0.2782(7) 0.094(7) Uani 0.367(7) 1 d PD A 2
F6A F 0.8900(12) 0.5859(6) 0.2971(8) 0.099(7) Uani 0.367(7) 1 d PD A 2
N1Q N 0.1639(6) 0.6671(4) 0.3191(4) 0.092(3) Uani 1 1 d . . .
C2Q C 0.1288(7) 0.6426(4) 0.2839(5) 0.079(3) Uani 1 1 d . . .
C3Q C 0.0818(9) 0.6101(5) 0.2340(7) 0.119(5) Uani 1 1 d . . .
H3C2 H 0.0921 0.5787 0.2483 0.178 Uiso 1 1 calc R . .
H3N11 H 0.1041 0.6143 0.2002 0.178 Uiso 1 1 calc R . .
H3N12 H 0.0191 0.6165 0.2213 0.178 Uiso 1 1 calc R . .
N11Q N 0.755(2) 0.3309(15) 0.493(2) 0.41(3) Uani 1 1 d . . .
C4Q C 0.7723(19) 0.3708(8) 0.5298(12) 0.163(12) Uani 1 1 d . . .
C5Q C 0.8330(19) 0.4074(12) 0.5763(13) 0.29(2) Uani 1 1 d . . .
H5C2 H 0.8417 0.3970 0.6172 0.439 Uiso 1 1 calc R . .
H5N11 H 0.8041 0.4371 0.5704 0.439 Uiso 1 1 calc R . .
H5N12 H 0.8897 0.4099 0.5694 0.439 Uiso 1 1 calc R . .
O1X O 0.6712(12) 0.7026(8) 0.8284(11) 0.251(10) Uani 1 1 d . . .
C2X C 0.5862(12) 0.7049(6) 0.7923(9) 0.130(6) Uani 1 1 d . . .
C3X C 0.5359(15) 0.6889(7) 0.8112(15) 0.222(15) Uani 1 1 d . . .
C4X C 0.741(3) 0.6745(11) 0.8105(16) 0.28(2) Uani 1 1 d . . .
C5X C 0.8422(18) 0.6415(10) 0.7976(13) 0.251(15) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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
N41A Ag1 N21 157.4(2) 1_655 . ?
N41A Ag1 N31A 85.49(19) 1_655 1_655 ?
N21 Ag1 N31A 110.7(2) . 1_655 ?
N41A Ag1 N11 108.82(19) 1_655 . ?
N21 Ag1 N11 86.76(19) . . ?
N31A Ag1 N11 92.81(18) 1_655 . ?
N21A Ag2 N31 155.24(18) . . ?
N21A Ag2 N41 111.48(19) . . ?
N31 Ag2 N41 86.13(19) . . ?
N21A Ag2 N11A 86.99(19) . . ?
N31 Ag2 N11A 110.48(18) . . ?
N41 Ag2 N11A 91.93(18) . . ?
C2 N1 C6 117.4(6) . . ?
C11 N11 N12 104.9(5) . . ?
C11 N11 Ag1 130.8(5) . . ?
N12 N11 Ag1 121.2(4) . . ?
N11 N12 C13 112.6(6) . . ?
N11 N12 C1 118.1(5) . . ?
C13 N12 C1 127.6(6) . . ?
C21 N21 N22 104.0(5) . . ?
C21 N21 Ag1 122.0(5) . . ?
N22 N21 Ag1 120.0(4) . . ?
N21 N22 C23 112.1(5) . . ?
N21 N22 C1 119.9(5) . . ?
C23 N22 C1 127.7(6) . . ?
C41 N41 N42 104.0(5) . . ?
C41 N41 Ag2 131.4(5) . . ?
N42 N41 Ag2 124.0(4) . . ?
C43 N42 N41 111.2(6) . . ?
C43 N42 C7 130.3(6) . . ?
N41 N42 C7 116.7(5) . . ?
C31 N31 N32 105.3(5) . . ?
C31 N31 Ag2 121.4(4) . . ?
N32 N31 Ag2 118.9(4) . . ?
N31 N32 C33 111.6(5) . . ?
N31 N32 C7 121.1(5) . . ?
C33 N32 C7 127.2(6) . . ?
N1 C2 C3 124.2(6) . . ?
N1 C2 C1 112.7(5) . . ?
C3 C2 C1 123.1(6) . . ?
C4 C3 C2 116.9(6) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C5 122.5(6) . . ?
N1 C6 C7 114.4(5) . . ?
C5 C6 C7 123.1(6) . . ?
N22 C1 N12 113.7(5) . . ?
N22 C1 C2 112.4(5) . . ?
N12 C1 C2 111.4(5) . . ?
N22 C1 H1 106.2 . . ?
N12 C1 H1 106.2 . . ?
C2 C1 H1 106.2 . . ?
N42 C7 N32 114.1(5) . . ?
N42 C7 C6 111.9(5) . . ?
N32 C7 C6 111.3(5) . . ?
N42 C7 H7 106.3 . . ?
N32 C7 H7 106.3 . . ?
C6 C7 H7 106.3 . . ?
N11 C11 C12 111.1(6) . . ?
N11 C11 C14 120.0(6) . . ?
C12 C11 C14 128.8(6) . . ?
C13 C12 C11 106.9(6) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N12 C13 C12 104.5(6) . . ?
N12 C13 C17 123.1(6) . . ?
C12 C13 C17 132.4(6) . . ?
N21 C21 C22 111.5(7) . . ?
N21 C21 C24 119.7(7) . . ?
C22 C21 C24 128.8(7) . . ?
C23 C22 C21 106.9(6) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C22 C23 N22 105.5(6) . . ?
C22 C23 C27 131.4(7) . . ?
N22 C23 C27 123.0(6) . . ?
N41 C41 C42 112.3(6) . . ?
N41 C41 C44 118.0(6) . . ?
C42 C41 C44 129.6(6) . . ?
C43 C42 C41 106.2(6) . . ?
C43 C42 H42 126.9 . . ?
C41 C42 H42 126.9 . . ?
N42 C43 C42 106.2(7) . . ?
N42 C43 C47 122.3(7) . . ?
C42 C43 C47 131.4(7) . . ?
N31 C31 C32 110.8(6) . . ?
N31 C31 C34 120.7(5) . . ?
C32 C31 C34 128.3(6) . . ?
C33 C32 C31 106.9(6) . . ?
C33 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
C32 C33 N32 105.4(6) . . ?
C32 C33 C37 132.1(6) . . ?
N32 C33 C37 122.4(6) . . ?
C16 C14 C11 112.2(6) . . ?
C16 C14 C15 110.2(6) . . ?
C11 C14 C15 111.9(6) . . ?
C16 C14 H14 107.5 . . ?
C11 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C13 C17 C19 110.5(6) . . ?
C13 C17 C18 110.7(7) . . ?
C19 C17 C18 111.3(7) . . ?
C13 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C25 C24 C26 122.5(10) . . ?
C25 C24 C21 112.0(8) . . ?
C26 C24 C21 113.7(9) . . ?
C25 C24 H24 101.5 . . ?
C26 C24 H24 101.5 . . ?
C21 C24 H24 101.5 . . ?
C23 C27 C28 112.2(6) . . ?
C23 C27 C29 109.2(6) . . ?
C28 C27 C29 110.8(6) . . ?
C23 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C46 C44 C41 112.0(6) . . ?
C46 C44 C45 111.9(5) . . ?
C41 C44 C45 109.3(6) . . ?
C46 C44 H44 107.8 . . ?
C41 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C48 C47 C49 109.5(7) . . ?
C48 C47 C43 111.5(7) . . ?
C49 C47 C43 110.0(7) . . ?
C48 C47 H47 108.6 . . ?
C49 C47 H47 108.6 . . ?
C43 C47 H47 108.6 . . ?
C31 C34 C35 111.8(5) . . ?
C31 C34 C36 111.3(6) . . ?
C35 C34 C36 110.5(6) . . ?
C31 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C33 C37 C38 110.4(6) . . ?
C33 C37 C39 110.5(5) . . ?
C38 C37 C39 110.1(6) . . ?
C33 C37 H37 108.6 . . ?
C38 C37 H37 108.6 . . ?
C39 C37 H37 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2A N1A C6A 117.5(6) . . ?
C11A N11A N12A 104.8(5) . . ?
C11A N11A Ag2 130.4(4) . . ?
N12A N11A Ag2 123.2(4) . . ?
C13A N12A N11A 112.5(5) . . ?
C13A N12A C1A 128.7(6) . . ?
N11A N12A C1A 118.1(5) . . ?
C21A N21A N22A 105.0(5) . . ?
C21A N21A Ag2 121.1(4) . . ?
N22A N21A Ag2 117.0(4) . . ?
C23A N22A N21A 109.8(5) . . ?
C23A N22A C1A 129.3(6) . . ?
N21A N22A C1A 120.3(5) . . ?
C41A N41A N42A 103.4(6) . . ?
C41A N41A Ag1 123.3(5) . 1_455 ?
N42A N41A Ag1 120.2(4) . 1_455 ?
C43A N42A N41A 112.2(5) . . ?
C43A N42A C7A 127.4(6) . . ?
N41A N42A C7A 120.0(5) . . ?
C31A N31A N32A 103.9(5) . . ?
C31A N31A Ag1 129.3(5) . 1_455 ?
N32A N31A Ag1 125.4(4) . 1_455 ?
C33A N32A N31A 112.8(6) . . ?
C33A N32A C7A 129.2(6) . . ?
N31A N32A C7A 117.5(5) . . ?
N1A C2A C3A 122.8(6) . . ?
N1A C2A C1A 114.0(5) . . ?
C3A C2A C1A 123.1(6) . . ?
C4A C3A C2A 118.8(6) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C3A C4A C5A 119.2(6) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 117.9(6) . . ?
C6A C5A H5A 121.1 . . ?
C4A C5A H5A 121.1 . . ?
N1A C6A C5A 123.4(6) . . ?
N1A C6A C7A 113.3(5) . . ?
C5A C6A C7A 122.9(6) . . ?
N22A C1A N12A 113.9(5) . . ?
N22A C1A C2A 111.6(5) . . ?
N12A C1A C2A 111.0(5) . . ?
N22A C1A H1A 106.6 . . ?
N12A C1A H1A 106.6 . . ?
C2A C1A H1A 106.6 . . ?
N42A C7A N32A 112.7(5) . . ?
N42A C7A C6A 111.0(5) . . ?
N32A C7A C6A 111.0(5) . . ?
N42A C7A H7A 107.3 . . ?
N32A C7A H7A 107.3 . . ?
C6A C7A H7A 107.3 . . ?
N11A C11A C12A 111.1(6) . . ?
N11A C11A C14A 119.4(6) . . ?
C12A C11A C14A 129.5(6) . . ?
C13A C12A C11A 106.6(6) . . ?
C13A C12A H12A 126.7 . . ?
C11A C12A H12A 126.7 . . ?
N12A C13A C12A 105.0(6) . . ?
N12A C13A C17A 124.1(6) . . ?
C12A C13A C17A 130.9(6) . . ?
N21A C21A C22A 110.7(6) . . ?
N21A C21A C24A 120.6(6) . . ?
C22A C21A C24A 128.6(6) . . ?
C23A C22A C21A 107.6(6) . . ?
C23A C22A H22B 126.2 . . ?
C21A C22A H22B 126.2 . . ?
C22A C23A N22A 106.9(6) . . ?
C22A C23A C27A 132.4(6) . . ?
N22A C23A C27A 120.6(6) . . ?
N41A C41A C42A 112.8(7) . . ?
N41A C41A C44A 119.0(7) . . ?
C42A C41A C44A 128.1(6) . . ?
C43A C42A C41A 104.7(6) . . ?
C43A C42A H42B 127.6 . . ?
C41A C42A H42B 127.6 . . ?
N42A C43A C42A 106.9(7) . . ?
N42A C43A C47A 123.2(6) . . ?
C42A C43A C47A 129.8(7) . . ?
N31A C31A C32A 110.9(6) . . ?
N31A C31A C34A 118.0(6) . . ?
C32A C31A C34A 131.1(6) . . ?
C33A C32A C31A 106.6(6) . . ?
C33A C32A H32B 126.7 . . ?
C31A C32A H32B 126.7 . . ?
C32A C33A N32A 105.9(7) . . ?
C32A C33A C37A 129.9(7) . . ?
N32A C33A C37A 123.7(6) . . ?
C11A C14A C16A 110.0(6) . . ?
C11A C14A C15A 111.5(6) . . ?
C16A C14A C15A 112.5(6) . . ?
C11A C14A H14B 107.5 . . ?
C16A C14A H14B 107.5 . . ?
C15A C14A H14B 107.5 . . ?
C13A C17A C18A 111.3(6) . . ?
C13A C17A C19A 112.8(7) . . ?
C18A C17A C19A 111.2(7) . . ?
C13A C17A H17B 107.1 . . ?
C18A C17A H17B 107.1 . . ?
C19A C17A H17B 107.1 . . ?
C21A C24A C25A 111.9(7) . . ?
C21A C24A C26A 113.2(7) . . ?
C25A C24A C26A 108.1(7) . . ?
C21A C24A H24B 107.8 . . ?
C25A C24A H24B 107.8 . . ?
C26A C24A H24B 107.8 . . ?
C29A C27A C23A 111.0(5) . . ?
C29A C27A C28A 112.6(6) . . ?
C23A C27A C28A 109.7(7) . . ?
C29A C27A H27B 107.8 . . ?
C23A C27A H27B 107.8 . . ?
C28A C27A H27B 107.8 . . ?
C46A C44A C45A 109.9(7) . . ?
C46A C44A C41A 112.4(6) . . ?
C45A C44A C41A 113.0(7) . . ?
C46A C44A H44B 107.1 . . ?
C45A C44A H44B 107.1 . . ?
C41A C44A H44B 107.1 . . ?
C43A C47A C49A 110.1(6) . . ?
C43A C47A C48A 111.1(7) . . ?
C49A C47A C48A 110.4(6) . . ?
C43A C47A H47B 108.4 . . ?
C49A C47A H47B 108.4 . . ?
C48A C47A H47B 108.4 . . ?
C36A C34A C31A 112.7(6) . . ?
C36A C34A C35A 112.4(6) . . ?
C31A C34A C35A 109.0(6) . . ?
C36A C34A H34B 107.5 . . ?
C31A C34A H34B 107.5 . . ?
C35A C34A H34B 107.5 . . ?
C38A C37A C33A 113.0(8) . . ?
C38A C37A C39A 112.1(9) . . ?
C33A C37A C39A 108.7(7) . . ?
C38A C37A H37B 107.6 . . ?
C33A C37A H37B 107.6 . . ?
C39A C37A H37B 107.6 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
O2 S1 O1 117.6(6) . . ?
O2 S1 O3 112.5(6) . . ?
O1 S1 O3 113.3(5) . . ?
O2 S1 C2S 102.5(5) . . ?
O1 S1 C2S 105.4(6) . . ?
O3 S1 C2S 103.6(6) . . ?
F1 C2S F3 111.3(10) . . ?
F1 C2S F2 109.4(9) . . ?
F3 C2S F2 106.8(12) . . ?
F1 C2S S1 110.8(9) . . ?
F3 C2S S1 110.1(8) . . ?
F2 C2S S1 108.3(9) . . ?
O5 S2 O6 112.9(8) . . ?
O5 S2 O4 108.1(8) . . ?
O6 S2 O4 125.2(8) . . ?
O5 S2 C3S 100.6(9) . . ?
O6 S2 C3S 105.5(6) . . ?
O4 S2 C3S 100.9(8) . . ?
F4 C3S F6 109.4(11) . . ?
F4 C3S F5 101.2(12) . . ?
F6 C3S F5 102.0(11) . . ?
F4 C3S S2 118.7(10) . . ?
F6 C3S S2 114.7(10) . . ?
F5 C3S S2 108.6(9) . . ?
O5A S2A O6A 108.7(13) . . ?
O5A S2A O4A 113.3(14) . . ?
O6A S2A O4A 122.2(13) . . ?
O5A S2A C3SA 106.4(10) . . ?
O6A S2A C3SA 106.7(9) . . ?
O4A S2A C3SA 97.7(10) . . ?
F4A C3SA F6A 118.1(16) . . ?
F4A C3SA F5A 103.2(17) . . ?
F6A C3SA F5A 104.2(15) . . ?
F4A C3SA S2A 112.9(15) . . ?
F6A C3SA S2A 112.4(12) . . ?
F5A C3SA S2A 104.1(10) . . ?
N1Q C2Q C3Q 177.9(13) . . ?
C2Q C3Q H3C2 109.5 . . ?
C2Q C3Q H3N11 109.5 . . ?
H3C2 C3Q H3N11 109.5 . . ?
C2Q C3Q H3N12 109.5 . . ?
H3C2 C3Q H3N12 109.5 . . ?
H3N11 C3Q H3N12 109.5 . . ?
N11Q C4Q C5Q 156(3) . . ?
C4Q C5Q H5C2 109.5 . . ?
C4Q C5Q H5N11 109.5 . . ?
H5C2 C5Q H5N11 109.5 . . ?
C4Q C5Q H5N12 109.5 . . ?
H5C2 C5Q H5N12 109.5 . . ?
H5N11 C5Q H5N12 109.5 . . ?
C2X O1X C4X 122(2) . . ?
C3X C2X O1X 115(3) . . ?
O1X C4X C5X 172(3) . . ?
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 N41A 2.223(5) 1_655 ?
Ag1 N21 2.230(5) . ?
Ag1 N31A 2.352(6) 1_655 ?
Ag1 N11 2.395(6) . ?
Ag2 N21A 2.237(5) . ?
Ag2 N31 2.249(5) . ?
Ag2 N41 2.356(6) . ?
Ag2 N11A 2.373(6) . ?
N1 C2 1.331(9) . ?
N1 C6 1.345(8) . ?
N11 C11 1.325(9) . ?
N11 N12 1.362(8) . ?
N12 C13 1.364(8) . ?
N12 C1 1.467(8) . ?
N21 C21 1.331(9) . ?
N21 N22 1.364(7) . ?
N22 C23 1.365(9) . ?
N22 C1 1.448(8) . ?
N41 C41 1.313(8) . ?
N41 N42 1.404(8) . ?
N42 C43 1.352(9) . ?
N42 C7 1.446(8) . ?
N31 C31 1.320(8) . ?
N31 N32 1.361(8) . ?
N32 C33 1.376(8) . ?
N32 C7 1.447(8) . ?
C2 C3 1.387(9) . ?
C2 C1 1.529(8) . ?
C3 C4 1.377(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.518(9) . ?
C1 H1 1.0000 . ?
C7 H7 1.0000 . ?
C11 C12 1.387(9) . ?
C11 C14 1.507(10) . ?
C12 C13 1.385(10) . ?
C12 H12 0.9500 . ?
C13 C17 1.509(10) . ?
C21 C22 1.381(11) . ?
C21 C24 1.546(12) . ?
C22 C23 1.357(10) . ?
C22 H22 0.9500 . ?
C23 C27 1.513(10) . ?
C41 C42 1.389(10) . ?
C41 C44 1.522(10) . ?
C42 C43 1.376(11) . ?
C42 H42 0.9500 . ?
C43 C47 1.521(12) . ?
C31 C32 1.399(9) . ?
C31 C34 1.529(9) . ?
C32 C33 1.359(9) . ?
C32 H32 0.9500 . ?
C33 C37 1.506(10) . ?
C14 C16 1.505(10) . ?
C14 C15 1.532(10) . ?
C14 H14 1.0000 . ?
C17 C19 1.509(11) . ?
C17 C18 1.516(11) . ?
C17 H17 1.0000 . ?
C24 C25 1.443(15) . ?
C24 C26 1.486(14) . ?
C24 H24 1.0000 . ?
C27 C28 1.520(9) . ?
C27 C29 1.533(10) . ?
C27 H27 1.0000 . ?
C44 C46 1.509(10) . ?
C44 C45 1.537(9) . ?
C44 H44 1.0000 . ?
C47 C48 1.511(12) . ?
C47 C49 1.517(10) . ?
C47 H47 1.0000 . ?
C34 C35 1.530(10) . ?
C34 C36 1.542(11) . ?
C34 H34 1.0000 . ?
C37 C38 1.537(10) . ?
C37 C39 1.555(11) . ?
C37 H37 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N1A C2A 1.335(8) . ?
N1A C6A 1.340(8) . ?
N11A C11A 1.317(8) . ?
N11A N12A 1.377(8) . ?
N12A C13A 1.359(8) . ?
N12A C1A 1.457(8) . ?
N21A C21A 1.330(8) . ?
N21A N22A 1.403(7) . ?
N22A C23A 1.372(8) . ?
N22A C1A 1.425(8) . ?
N41A C41A 1.314(9) . ?
N41A N42A 1.392(8) . ?
N41A Ag1 2.223(5) 1_455 ?
N42A C43A 1.342(9) . ?
N42A C7A 1.457(8) . ?
N31A C31A 1.346(8) . ?
N31A N32A 1.368(8) . ?
N31A Ag1 2.352(6) 1_455 ?
N32A C33A 1.364(9) . ?
N32A C7A 1.464(8) . ?
C2A C3A 1.383(8) . ?
C2A C1A 1.526(9) . ?
C3A C4A 1.370(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.393(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.374(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.518(8) . ?
C1A H1A 1.0000 . ?
C7A H7A 1.0000 . ?
C11A C12A 1.404(9) . ?
C11A C14A 1.515(9) . ?
C12A C13A 1.383(10) . ?
C12A H12A 0.9500 . ?
C13A C17A 1.488(10) . ?
C21A C22A 1.390(10) . ?
C21A C24A 1.491(11) . ?
C22A C23A 1.350(10) . ?
C22A H22B 0.9500 . ?
C23A C27A 1.527(10) . ?
C41A C42A 1.408(10) . ?
C41A C44A 1.518(11) . ?
C42A C43A 1.375(10) . ?
C42A H42B 0.9500 . ?
C43A C47A 1.503(11) . ?
C31A C32A 1.407(10) . ?
C31A C34A 1.528(11) . ?
C32A C33A 1.362(10) . ?
C32A H32B 0.9500 . ?
C33A C37A 1.502(12) . ?
C14A C16A 1.530(9) . ?
C14A C15A 1.536(10) . ?
C14A H14B 1.0000 . ?
C17A C18A 1.503(11) . ?
C17A C19A 1.518(12) . ?
C17A H17B 1.0000 . ?
C24A C25A 1.519(10) . ?
C24A C26A 1.584(12) . ?
C24A H24B 1.0000 . ?
C27A C29A 1.500(10) . ?
C27A C28A 1.532(9) . ?
C27A H27B 1.0000 . ?
C44A C46A 1.498(11) . ?
C44A C45A 1.506(12) . ?
C44A H44B 1.0000 . ?
C47A C49A 1.510(12) . ?
C47A C48A 1.528(10) . ?
C47A H47B 1.0000 . ?
C34A C36A 1.509(10) . ?
C34A C35A 1.532(10) . ?
C34A H34B 1.0000 . ?
C37A C38A 1.496(14) . ?
C37A C39A 1.554(11) . ?
C37A H37B 1.0000 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
S1 O2 1.397(7) . ?
S1 O1 1.426(8) . ?
S1 O3 1.458(9) . ?
S1 C2S 1.827(11) . ?
C2S F1 1.305(14) . ?
C2S F3 1.341(14) . ?
C2S F2 1.344(14) . ?
S2 O5 1.365(11) . ?
S2 O6 1.413(10) . ?
S2 O4 1.530(12) . ?
S2 C3S 1.779(13) . ?
C3S F4 1.284(18) . ?
C3S F6 1.358(12) . ?
C3S F5 1.447(18) . ?
S2A O5A 1.341(14) . ?
S2A O6A 1.423(14) . ?
S2A O4A 1.534(16) . ?
S2A C3SA 1.770(14) . ?
C3SA F4A 1.27(2) . ?
C3SA F6A 1.344(16) . ?
C3SA F5A 1.46(2) . ?
N1Q C2Q 1.116(14) . ?
C2Q C3Q 1.524(17) . ?
C3Q H3C2 0.9800 . ?
C3Q H3N11 0.9800 . ?
C3Q H3N12 0.9800 . ?
N11Q C4Q 1.44(5) . ?
C4Q C5Q 1.63(4) . ?
C5Q H5C2 0.9800 . ?
C5Q H5N11 0.9800 . ?
C5Q H5N12 0.9800 . ?
O1X C2X 1.37(2) . ?
O1X C4X 1.56(3) . ?
C2X C3X 1.14(3) . ?
C4X C5X 2.00(5) . ?
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
N41A Ag1 N11 C11 37.9(6) 1_655 . . . ?
N21 Ag1 N11 C11 -158.9(6) . . . . ?
N31A Ag1 N11 C11 -48.3(6) 1_655 . . . ?
N41A Ag1 N11 N12 -165.4(4) 1_655 . . . ?
N21 Ag1 N11 N12 -2.2(4) . . . . ?
N31A Ag1 N11 N12 108.4(4) 1_655 . . . ?
C11 N11 N12 C13 -2.3(7) . . . . ?
Ag1 N11 N12 C13 -164.3(4) . . . . ?
C11 N11 N12 C1 -168.5(5) . . . . ?
Ag1 N11 N12 C1 29.5(7) . . . . ?
N41A Ag1 N21 C21 -83.4(8) 1_655 . . . ?
N31A Ag1 N21 C21 50.1(6) 1_655 . . . ?
N11 Ag1 N21 C21 141.9(6) . . . . ?
N41A Ag1 N21 N22 142.9(5) 1_655 . . . ?
N31A Ag1 N21 N22 -83.6(4) 1_655 . . . ?
N11 Ag1 N21 N22 8.2(4) . . . . ?
C21 N21 N22 C23 0.7(7) . . . . ?
Ag1 N21 N22 C23 141.6(4) . . . . ?
C21 N21 N22 C1 174.6(6) . . . . ?
Ag1 N21 N22 C1 -44.5(7) . . . . ?
N21A Ag2 N41 C41 32.9(6) . . . . ?
N31 Ag2 N41 C41 -165.0(6) . . . . ?
N11A Ag2 N41 C41 -54.6(6) . . . . ?
N21A Ag2 N41 N42 -157.2(4) . . . . ?
N31 Ag2 N41 N42 4.9(5) . . . . ?
N11A Ag2 N41 N42 115.3(5) . . . . ?
C41 N41 N42 C43 -0.6(7) . . . . ?
Ag2 N41 N42 C43 -172.8(4) . . . . ?
C41 N41 N42 C7 -166.8(5) . . . . ?
Ag2 N41 N42 C7 21.0(7) . . . . ?
N21A Ag2 N31 C31 -84.6(6) . . . . ?
N41 Ag2 N31 C31 138.6(5) . . . . ?
N11A Ag2 N31 C31 48.0(5) . . . . ?
N21A Ag2 N31 N32 141.9(5) . . . . ?
N41 Ag2 N31 N32 5.1(4) . . . . ?
N11A Ag2 N31 N32 -85.6(4) . . . . ?
C31 N31 N32 C33 -1.5(6) . . . . ?
Ag2 N31 N32 C33 138.6(4) . . . . ?
C31 N31 N32 C7 175.5(5) . . . . ?
Ag2 N31 N32 C7 -44.4(7) . . . . ?
C6 N1 C2 C3 -1.6(11) . . . . ?
C6 N1 C2 C1 -179.5(6) . . . . ?
N1 C2 C3 C4 3.0(12) . . . . ?
C1 C2 C3 C4 -179.3(6) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C2 N1 C6 C5 -1.7(11) . . . . ?
C2 N1 C6 C7 179.9(6) . . . . ?
C4 C5 C6 N1 3.4(11) . . . . ?
C4 C5 C6 C7 -178.3(6) . . . . ?
N21 N22 C1 N12 78.9(7) . . . . ?
C23 N22 C1 N12 -108.2(7) . . . . ?
N21 N22 C1 C2 -48.8(8) . . . . ?
C23 N22 C1 C2 124.1(7) . . . . ?
N11 N12 C1 N22 -67.8(7) . . . . ?
C13 N12 C1 N22 128.3(7) . . . . ?
N11 N12 C1 C2 60.4(7) . . . . ?
C13 N12 C1 C2 -103.4(7) . . . . ?
N1 C2 C1 N22 -44.6(8) . . . . ?
C3 C2 C1 N22 137.5(7) . . . . ?
N1 C2 C1 N12 -173.5(6) . . . . ?
C3 C2 C1 N12 8.6(10) . . . . ?
C43 N42 C7 N32 134.3(7) . . . . ?
N41 N42 C7 N32 -62.6(7) . . . . ?
C43 N42 C7 C6 -98.2(8) . . . . ?
N41 N42 C7 C6 64.9(7) . . . . ?
N31 N32 C7 N42 80.7(7) . . . . ?
C33 N32 C7 N42 -102.8(7) . . . . ?
N31 N32 C7 C6 -47.1(7) . . . . ?
C33 N32 C7 C6 129.4(6) . . . . ?
N1 C6 C7 N42 -174.1(6) . . . . ?
C5 C6 C7 N42 7.5(10) . . . . ?
N1 C6 C7 N32 -45.1(8) . . . . ?
C5 C6 C7 N32 136.5(7) . . . . ?
N12 N11 C11 C12 2.5(7) . . . . ?
Ag1 N11 C11 C12 162.0(4) . . . . ?
N12 N11 C11 C14 178.6(6) . . . . ?
Ag1 N11 C11 C14 -21.8(9) . . . . ?
N11 C11 C12 C13 -1.9(8) . . . . ?
C14 C11 C12 C13 -177.5(7) . . . . ?
N11 N12 C13 C12 1.2(7) . . . . ?
C1 N12 C13 C12 165.7(6) . . . . ?
N11 N12 C13 C17 -179.8(6) . . . . ?
C1 N12 C13 C17 -15.3(10) . . . . ?
C11 C12 C13 N12 0.4(7) . . . . ?
C11 C12 C13 C17 -178.5(7) . . . . ?
N22 N21 C21 C22 -1.1(8) . . . . ?
Ag1 N21 C21 C22 -140.9(6) . . . . ?
N22 N21 C21 C24 176.9(8) . . . . ?
Ag1 N21 C21 C24 37.1(11) . . . . ?
N21 C21 C22 C23 1.1(9) . . . . ?
C24 C21 C22 C23 -176.7(9) . . . . ?
C21 C22 C23 N22 -0.5(8) . . . . ?
C21 C22 C23 C27 -178.9(7) . . . . ?
N21 N22 C23 C22 -0.1(7) . . . . ?
C1 N22 C23 C22 -173.4(6) . . . . ?
N21 N22 C23 C27 178.4(6) . . . . ?
C1 N22 C23 C27 5.1(10) . . . . ?
N42 N41 C41 C42 -0.1(7) . . . . ?
Ag2 N41 C41 C42 171.3(4) . . . . ?
N42 N41 C41 C44 177.4(5) . . . . ?
Ag2 N41 C41 C44 -11.2(9) . . . . ?
N41 C41 C42 C43 0.8(8) . . . . ?
C44 C41 C42 C43 -176.4(6) . . . . ?
N41 N42 C43 C42 1.0(8) . . . . ?
C7 N42 C43 C42 164.9(7) . . . . ?
N41 N42 C43 C47 -177.9(6) . . . . ?
C7 N42 C43 C47 -14.1(12) . . . . ?
C41 C42 C43 N42 -1.1(8) . . . . ?
C41 C42 C43 C47 177.7(8) . . . . ?
N32 N31 C31 C32 1.4(7) . . . . ?
Ag2 N31 C31 C32 -137.4(5) . . . . ?
N32 N31 C31 C34 176.8(5) . . . . ?
Ag2 N31 C31 C34 38.0(7) . . . . ?
N31 C31 C32 C33 -0.8(7) . . . . ?
C34 C31 C32 C33 -175.8(6) . . . . ?
C31 C32 C33 N32 -0.1(7) . . . . ?
C31 C32 C33 C37 -177.1(7) . . . . ?
N31 N32 C33 C32 1.0(7) . . . . ?
C7 N32 C33 C32 -175.8(6) . . . . ?
N31 N32 C33 C37 178.3(6) . . . . ?
C7 N32 C33 C37 1.6(10) . . . . ?
N11 C11 C14 C16 -113.4(7) . . . . ?
C12 C11 C14 C16 62.0(9) . . . . ?
N11 C11 C14 C15 122.2(7) . . . . ?
C12 C11 C14 C15 -62.5(10) . . . . ?
N12 C13 C17 C19 -154.7(7) . . . . ?
C12 C13 C17 C19 23.9(11) . . . . ?
N12 C13 C17 C18 81.5(8) . . . . ?
C12 C13 C17 C18 -99.8(9) . . . . ?
N21 C21 C24 C25 -170.4(11) . . . . ?
C22 C21 C24 C25 7.3(17) . . . . ?
N21 C21 C24 C26 45.4(13) . . . . ?
C22 C21 C24 C26 -136.9(10) . . . . ?
C22 C23 C27 C28 -29.1(10) . . . . ?
N22 C23 C27 C28 152.9(6) . . . . ?
C22 C23 C27 C29 94.2(9) . . . . ?
N22 C23 C27 C29 -83.9(8) . . . . ?
N41 C41 C44 C46 122.9(7) . . . . ?
C42 C41 C44 C46 -60.0(9) . . . . ?
N41 C41 C44 C45 -112.5(6) . . . . ?
C42 C41 C44 C45 64.6(9) . . . . ?
N42 C43 C47 C48 76.1(9) . . . . ?
C42 C43 C47 C48 -102.6(10) . . . . ?
N42 C43 C47 C49 -162.3(7) . . . . ?
C42 C43 C47 C49 19.1(12) . . . . ?
N31 C31 C34 C35 168.1(6) . . . . ?
C32 C31 C34 C35 -17.3(10) . . . . ?
N31 C31 C34 C36 44.0(8) . . . . ?
C32 C31 C34 C36 -141.4(7) . . . . ?
C32 C33 C37 C38 -27.5(10) . . . . ?
N32 C33 C37 C38 156.0(6) . . . . ?
C32 C33 C37 C39 94.5(9) . . . . ?
N32 C33 C37 C39 -82.1(7) . . . . ?
N21A Ag2 N11A C11A -161.5(6) . . . . ?
N31 Ag2 N11A C11A 36.5(6) . . . . ?
N41 Ag2 N11A C11A -50.1(6) . . . . ?
N21A Ag2 N11A N12A 1.8(4) . . . . ?
N31 Ag2 N11A N12A -160.2(4) . . . . ?
N41 Ag2 N11A N12A 113.2(4) . . . . ?
C11A N11A N12A C13A 0.3(7) . . . . ?
Ag2 N11A N12A C13A -166.6(4) . . . . ?
C11A N11A N12A C1A -171.3(5) . . . . ?
Ag2 N11A N12A C1A 21.8(7) . . . . ?
N31 Ag2 N21A C21A -83.9(6) . . . . ?
N41 Ag2 N21A C21A 48.9(5) . . . . ?
N11A Ag2 N21A C21A 139.8(5) . . . . ?
N31 Ag2 N21A N22A 145.9(4) . . . . ?
N41 Ag2 N21A N22A -81.3(4) . . . . ?
N11A Ag2 N21A N22A 9.6(4) . . . . ?
C21A N21A N22A C23A 0.5(6) . . . . ?
Ag2 N21A N22A C23A 137.9(4) . . . . ?
C21A N21A N22A C1A 172.8(5) . . . . ?
Ag2 N21A N22A C1A -49.8(6) . . . . ?
C41A N41A N42A C43A -0.5(7) . . . . ?
Ag1 N41A N42A C43A 141.8(5) 1_455 . . . ?
C41A N41A N42A C7A 172.7(5) . . . . ?
Ag1 N41A N42A C7A -45.0(7) 1_455 . . . ?
C31A N31A N32A C33A 1.5(7) . . . . ?
Ag1 N31A N32A C33A -165.8(5) 1_455 . . . ?
C31A N31A N32A C7A -170.7(5) . . . . ?
Ag1 N31A N32A C7A 22.1(7) 1_455 . . . ?
C6A N1A C2A C3A -0.1(11) . . . . ?
C6A N1A C2A C1A -178.2(5) . . . . ?
N1A C2A C3A C4A 4.2(11) . . . . ?
C1A C2A C3A C4A -177.9(7) . . . . ?
C2A C3A C4A C5A -2.3(11) . . . . ?
C3A C4A C5A C6A -3.3(11) . . . . ?
C2A N1A C6A C5A -6.1(11) . . . . ?
C2A N1A C6A C7A -178.4(5) . . . . ?
C4A C5A C6A N1A 7.8(11) . . . . ?
C4A C5A C6A C7A 179.5(6) . . . . ?
C23A N22A C1A N12A -107.1(7) . . . . ?
N21A N22A C1A N12A 82.3(7) . . . . ?
C23A N22A C1A C2A 126.2(7) . . . . ?
N21A N22A C1A C2A -44.5(7) . . . . ?
C13A N12A C1A N22A 127.9(7) . . . . ?
N11A N12A C1A N22A -62.1(7) . . . . ?
C13A N12A C1A C2A -105.0(7) . . . . ?
N11A N12A C1A C2A 65.0(7) . . . . ?
N1A C2A C1A N22A -48.0(8) . . . . ?
C3A C2A C1A N22A 133.9(7) . . . . ?
N1A C2A C1A N12A -176.3(6) . . . . ?
C3A C2A C1A N12A 5.6(10) . . . . ?
C43A N42A C7A N32A -109.0(7) . . . . ?
N41A N42A C7A N32A 78.8(7) . . . . ?
C43A N42A C7A C6A 125.7(7) . . . . ?
N41A N42A C7A C6A -46.4(7) . . . . ?
C33A N32A C7A N42A 127.0(7) . . . . ?
N31A N32A C7A N42A -62.3(7) . . . . ?
C33A N32A C7A C6A -107.7(8) . . . . ?
N31A N32A C7A C6A 62.9(7) . . . . ?
N1A C6A C7A N42A -46.3(8) . . . . ?
C5A C6A C7A N42A 141.3(7) . . . . ?
N1A C6A C7A N32A -172.5(5) . . . . ?
C5A C6A C7A N32A 15.1(10) . . . . ?
N12A N11A C11A C12A -0.1(7) . . . . ?
Ag2 N11A C11A C12A 165.4(4) . . . . ?
N12A N11A C11A C14A 178.0(5) . . . . ?
Ag2 N11A C11A C14A -16.4(8) . . . . ?
N11A C11A C12A C13A 0.0(7) . . . . ?
C14A C11A C12A C13A -177.9(6) . . . . ?
N11A N12A C13A C12A -0.3(7) . . . . ?
C1A N12A C13A C12A 170.2(6) . . . . ?
N11A N12A C13A C17A -179.1(6) . . . . ?
C1A N12A C13A C17A -8.6(10) . . . . ?
C11A C12A C13A N12A 0.2(7) . . . . ?
C11A C12A C13A C17A 178.9(7) . . . . ?
N22A N21A C21A C22A -0.3(7) . . . . ?
Ag2 N21A C21A C22A -135.6(5) . . . . ?
N22A N21A C21A C24A 177.2(6) . . . . ?
Ag2 N21A C21A C24A 42.0(8) . . . . ?
N21A C21A C22A C23A 0.0(8) . . . . ?
C24A C21A C22A C23A -177.3(7) . . . . ?
C21A C22A C23A N22A 0.3(8) . . . . ?
C21A C22A C23A C27A -175.9(7) . . . . ?
N21A N22A C23A C22A -0.5(7) . . . . ?
C1A N22A C23A C22A -171.9(6) . . . . ?
N21A N22A C23A C27A 176.3(5) . . . . ?
C1A N22A C23A C27A 4.8(10) . . . . ?
N42A N41A C41A C42A 0.3(7) . . . . ?
Ag1 N41A C41A C42A -140.4(5) 1_455 . . . ?
N42A N41A C41A C44A 177.7(6) . . . . ?
Ag1 N41A C41A C44A 37.0(8) 1_455 . . . ?
N41A C41A C42A C43A 0.0(8) . . . . ?
C44A C41A C42A C43A -177.1(7) . . . . ?
N41A N42A C43A C42A 0.5(7) . . . . ?
C7A N42A C43A C42A -172.1(6) . . . . ?
N41A N42A C43A C47A 177.6(6) . . . . ?
C7A N42A C43A C47A 5.0(10) . . . . ?
C41A C42A C43A N42A -0.3(8) . . . . ?
C41A C42A C43A C47A -177.1(7) . . . . ?
N32A N31A C31A C32A -1.0(7) . . . . ?
Ag1 N31A C31A C32A 165.5(5) 1_455 . . . ?
N32A N31A C31A C34A 176.2(6) . . . . ?
Ag1 N31A C31A C34A -17.2(9) 1_455 . . . ?
N31A C31A C32A C33A 0.2(8) . . . . ?
C34A C31A C32A C33A -176.5(7) . . . . ?
C31A C32A C33A N32A 0.7(8) . . . . ?
C31A C32A C33A C37A 172.2(8) . . . . ?
N31A N32A C33A C32A -1.4(8) . . . . ?
C7A N32A C33A C32A 169.7(6) . . . . ?
N31A N32A C33A C37A -173.5(7) . . . . ?
C7A N32A C33A C37A -2.5(12) . . . . ?
N11A C11A C14A C16A -111.3(7) . . . . ?
C12A C11A C14A C16A 66.4(9) . . . . ?
N11A C11A C14A C15A 123.2(6) . . . . ?
C12A C11A C14A C15A -59.0(9) . . . . ?
N12A C13A C17A C18A -157.9(7) . . . . ?
C12A C13A C17A C18A 23.5(11) . . . . ?
N12A C13A C17A C19A 76.3(9) . . . . ?
C12A C13A C17A C19A -102.3(9) . . . . ?
N21A C21A C24A C25A 154.8(7) . . . . ?
C22A C21A C24A C25A -28.1(12) . . . . ?
N21A C21A C24A C26A 32.3(10) . . . . ?
C22A C21A C24A C26A -150.6(7) . . . . ?
C22A C23A C27A C29A 90.5(10) . . . . ?
N22A C23A C27A C29A -85.2(8) . . . . ?
C22A C23A C27A C28A -34.5(10) . . . . ?
N22A C23A C27A C28A 149.8(6) . . . . ?
N41A C41A C44A C46A 48.6(10) . . . . ?
C42A C41A C44A C46A -134.5(8) . . . . ?
N41A C41A C44A C45A 173.7(8) . . . . ?
C42A C41A C44A C45A -9.4(12) . . . . ?
N42A C43A C47A C49A -81.8(8) . . . . ?
C42A C43A C47A C49A 94.6(10) . . . . ?
N42A C43A C47A C48A 155.5(7) . . . . ?
C42A C43A C47A C48A -28.1(11) . . . . ?
N31A C31A C34A C36A 126.6(6) . . . . ?
C32A C31A C34A C36A -56.8(10) . . . . ?
N31A C31A C34A C35A -107.9(6) . . . . ?
C32A C31A C34A C35A 68.6(9) . . . . ?
C32A C33A C37A C38A -96.4(10) . . . . ?
N32A C33A C37A C38A 73.8(10) . . . . ?
C32A C33A C37A C39A 28.8(13) . . . . ?
N32A C33A C37A C39A -161.1(8) . . . . ?
O2 S1 C2S F1 -61.4(10) . . . . ?
O1 S1 C2S F1 62.1(9) . . . . ?
O3 S1 C2S F1 -178.6(8) . . . . ?
O2 S1 C2S F3 62.2(11) . . . . ?
O1 S1 C2S F3 -174.3(9) . . . . ?
O3 S1 C2S F3 -55.0(11) . . . . ?
O2 S1 C2S F2 178.7(9) . . . . ?
O1 S1 C2S F2 -57.8(10) . . . . ?
O3 S1 C2S F2 61.5(10) . . . . ?
O5 S2 C3S F4 -62.7(13) . . . . ?
O6 S2 C3S F4 179.7(11) . . . . ?
O4 S2 C3S F4 48.2(14) . . . . ?
O5 S2 C3S F6 69.2(13) . . . . ?
O6 S2 C3S F6 -48.4(13) . . . . ?
O4 S2 C3S F6 -179.8(13) . . . . ?
O5 S2 C3S F5 -177.4(9) . . . . ?
O6 S2 C3S F5 65.0(9) . . . . ?
O4 S2 C3S F5 -66.5(11) . . . . ?
O5A S2A C3SA F4A 72.7(18) . . . . ?
O6A S2A C3SA F4A -171.4(16) . . . . ?
O4A S2A C3SA F4A -44.3(19) . . . . ?
O5A S2A C3SA F6A -63.8(18) . . . . ?
O6A S2A C3SA F6A 52.1(17) . . . . ?
O4A S2A C3SA F6A 179.1(17) . . . . ?
O5A S2A C3SA F5A -176.0(15) . . . . ?
O6A S2A C3SA F5A -60.1(15) . . . . ?
O4A S2A C3SA F5A 67.0(17) . . . . ?
C4X O1X C2X C3X 115(3) . . . . ?
C2X O1X C4X C5X 177(18) . . . . ?
