#------------------------------------------------------------------------------
#$Date: 2022-09-09 01:46:33 +0300 (Fri, 09 Sep 2022) $
#$Revision: 277737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711206.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_7711206
loop_
_publ_author_name
'Ju, Huiyeong'
'Hiraoka, Takao'
'Horita, Hiroki'
'Lee, Eunji'
'Ikeda, Mari'
'Kuwahara, Shunsuke'
'Habata, Yoichi'
_publ_section_title
;
 Argentivorous molecules with chromophores: dependence of fluorescence
 intensity on the distance between donor and acceptor
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01581A
_journal_year                    2022
_chemical_formula_moiety         'C66 H64 Ag N4 O2, C F3 O3 S'
_chemical_formula_sum            'C67 H64 Ag F3 N4 O5 S'
_chemical_formula_weight         1202.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.4274(19)
_cell_angle_beta                 99.9833(18)
_cell_angle_gamma                116.5991(15)
_cell_formula_units_Z            2
_cell_length_a                   14.5272(13)
_cell_length_b                   14.5290(14)
_cell_length_c                   15.8434(15)
_cell_measurement_reflns_used    4665
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.24
_cell_volume                     2898.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18392
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0605P)²+0.5139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9557
_reflns_number_total             11337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01581a5.cif
_cod_data_source_block           L2AgOTf
_cod_database_code               7711206
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.68023(2) 0.86549(2) 0.69224(2) 0.01794(8) Uani 1 1 d . . . . .
O1 O 0.22643(17) 0.61112(18) 0.41664(15) 0.0292(5) Uani 1 1 d . . . . .
O2 O 0.41163(17) 0.71370(19) 0.95355(15) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.71202(19) 0.9611(2) 0.56916(17) 0.0203(6) Uani 1 1 d . . . . .
N2 N 0.77957(19) 1.0480(2) 0.76193(17) 0.0207(6) Uani 1 1 d . . . . .
N3 N 0.8260(2) 0.8698(2) 0.80314(17) 0.0223(6) Uani 1 1 d . . . . .
N4 N 0.75250(19) 0.7792(2) 0.60731(17) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.8013(2) 1.0645(2) 0.6096(2) 0.0223(7) Uani 1 1 d . . . . .
H1A H 0.8095 1.1131 0.5675 0.027 Uiso 1 1 calc R U . . .
H1B H 0.8672 1.0583 0.6231 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7860(2) 1.1095(2) 0.6921(2) 0.0227(7) Uani 1 1 d . . . . .
H2A H 0.8457 1.1809 0.7137 0.027 Uiso 1 1 calc R U . . .
H2B H 0.7202 1.1159 0.6779 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8858(2) 1.0616(2) 0.8024(2) 0.0237(7) Uani 1 1 d . . . . .
H3A H 0.9269 1.1306 0.8412 0.028 Uiso 1 1 calc R U . . .
H3B H 0.9236 1.0611 0.7562 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8813(2) 0.9772(3) 0.8546(2) 0.0252(7) Uani 1 1 d . . . . .
H4A H 0.9546 0.9932 0.8822 0.030 Uiso 1 1 calc R U . . .
H4B H 0.8453 0.9793 0.9017 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8911(2) 0.8515(3) 0.7483(2) 0.0247(7) Uani 1 1 d . . . . .
H5A H 0.9439 0.8368 0.7849 0.030 Uiso 1 1 calc R U . . .
H5B H 0.9302 0.9159 0.7252 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8262(2) 0.7618(3) 0.6730(2) 0.0240(7) Uani 1 1 d . . . . .
H6A H 0.8750 0.7481 0.6439 0.029 Uiso 1 1 calc R U . . .
H6B H 0.7848 0.6983 0.6963 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8102(2) 0.8577(3) 0.5559(2) 0.0225(7) Uani 1 1 d . . . . .
H7A H 0.8321 0.8244 0.5120 0.027 Uiso 1 1 calc R U . . .
H7B H 0.8751 0.9148 0.5951 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7443(2) 0.9037(2) 0.5099(2) 0.0226(7) Uani 1 1 d . . . . .
H8A H 0.7854 0.9518 0.4738 0.027 Uiso 1 1 calc R U . . .
H8B H 0.6799 0.8464 0.4703 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6243(2) 0.9751(2) 0.5195(2) 0.0217(7) Uani 1 1 d . . . . .
H9A H 0.6431 1.0006 0.4656 0.026 Uiso 1 1 calc R U . . .
H9B H 0.6170 1.0297 0.5547 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5194(2) 0.8776(2) 0.4953(2) 0.0189(6) Uani 1 1 d . . . . .
C11 C 0.4861(2) 0.8114(3) 0.4153(2) 0.0224(7) Uani 1 1 d . . . . .
H11A H 0.5319 0.8272 0.3764 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3887(2) 0.7239(3) 0.3913(2) 0.0241(7) Uani 1 1 d . . . . .
H12A H 0.3683 0.6794 0.3368 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3200(2) 0.7006(2) 0.4472(2) 0.0222(7) Uani 1 1 d . . . . .
C14 C 0.3498(2) 0.7657(2) 0.5266(2) 0.0214(7) Uani 1 1 d . . . . .
H14A H 0.3030 0.7511 0.5646 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4495(2) 0.8528(2) 0.5497(2) 0.0195(6) Uani 1 1 d . . . . .
H15A H 0.4704 0.8967 0.6045 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1422(2) 0.5924(3) 0.4602(2) 0.0251(7) Uani 1 1 d . . . . .
H16A H 0.1240 0.6504 0.4597 0.030 Uiso 1 1 calc R U . . .
H16B H 0.1631 0.5856 0.5214 0.030 Uiso 1 1 calc R U . . .
C17 C 0.0498(2) 0.4917(3) 0.4098(2) 0.0247(7) Uani 1 1 d . . . . .
C18 C 0.0335(3) 0.3961(3) 0.4349(2) 0.0278(8) Uani 1 1 d . . . . .
C19 C 0.0969(3) 0.3877(3) 0.5101(3) 0.0355(9) Uani 1 1 d . . . . .
H19A H 0.1558 0.4490 0.5444 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0744(4) 0.2928(4) 0.5337(3) 0.0480(11) Uani 1 1 d . . . . .
H20A H 0.1164 0.2894 0.5853 0.058 Uiso 1 1 calc R U . . .
C21 C -0.0102(4) 0.1999(3) 0.4827(4) 0.0560(14) Uani 1 1 d . . . . .
H21A H -0.0241 0.1345 0.4997 0.067 Uiso 1 1 calc R U . . .
C22 C -0.0715(3) 0.2034(3) 0.4097(3) 0.0471(11) Uani 1 1 d . . . . .
H22A H -0.1276 0.1403 0.3753 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0530(3) 0.3007(3) 0.3838(3) 0.0354(9) Uani 1 1 d . . . . .
C24 C -0.1175(3) 0.3049(3) 0.3110(3) 0.0401(10) Uani 1 1 d . . . . .
H24A H -0.1732 0.2415 0.2767 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1035(3) 0.3986(3) 0.2863(2) 0.0350(9) Uani 1 1 d . . . . .
C26 C -0.1735(3) 0.4017(4) 0.2132(3) 0.0510(12) Uani 1 1 d . . . . .
H26A H -0.2300 0.3380 0.1801 0.061 Uiso 1 1 calc R U . . .
C27 C -0.1617(4) 0.4928(5) 0.1898(3) 0.0616(14) Uani 1 1 d . . . . .
H27A H -0.2107 0.4928 0.1416 0.074 Uiso 1 1 calc R U . . .
C28 C -0.0760(4) 0.5887(4) 0.2370(3) 0.0537(12) Uani 1 1 d . . . . .
H28A H -0.0675 0.6528 0.2201 0.064 Uiso 1 1 calc R U . . .
C29 C -0.0060(3) 0.5891(3) 0.3065(2) 0.0368(9) Uani 1 1 d . . . . .
H29A H 0.0522 0.6538 0.3363 0.044 Uiso 1 1 calc R U . . .
C30 C -0.0176(3) 0.4954(3) 0.3356(2) 0.0275(7) Uani 1 1 d . . . . .
C31 C 0.7337(2) 1.0808(3) 0.8269(2) 0.0242(7) Uani 1 1 d . . . . .
H31A H 0.7645 1.1579 0.8365 0.029 Uiso 1 1 calc R U . . .
H31B H 0.7536 1.0608 0.8829 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6147(2) 1.0329(2) 0.7999(2) 0.0227(7) Uani 1 1 d . . . . .
C33 C 0.5656(3) 1.0931(3) 0.7775(2) 0.0270(7) Uani 1 1 d . . . . .
H33A H 0.6071 1.1650 0.7756 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4548(3) 1.0482(3) 0.7578(2) 0.0311(8) Uani 1 1 d . . . . .
H34A H 0.4214 1.0901 0.7440 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3951(3) 0.9442(3) 0.7584(2) 0.0336(8) Uani 1 1 d . . . . .
H35A H 0.3201 0.9136 0.7440 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4430(3) 0.8834(3) 0.7797(2) 0.0327(8) Uani 1 1 d . . . . .
H36A H 0.4012 0.8111 0.7798 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5527(3) 0.9281(3) 0.8012(2) 0.0282(7) Uani 1 1 d . . . . .
H37A H 0.5855 0.8862 0.8169 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7980(3) 0.7936(3) 0.8636(2) 0.0258(7) Uani 1 1 d . . . . .
H38A H 0.8567 0.8197 0.9161 0.031 Uiso 1 1 calc R U . . .
H38B H 0.7893 0.7262 0.8349 0.031 Uiso 1 1 calc R U . . .
C39 C 0.6976(3) 0.7756(3) 0.8903(2) 0.0237(7) Uani 1 1 d . . . . .
C40 C 0.6000(3) 0.7055(3) 0.8357(2) 0.0268(7) Uani 1 1 d . . . . .
H40A H 0.5977 0.6699 0.7819 0.032 Uiso 1 1 calc R U . . .
C41 C 0.5065(3) 0.6871(3) 0.8587(2) 0.0290(8) Uani 1 1 d . . . . .
H41A H 0.4406 0.6394 0.8205 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5087(3) 0.7379(3) 0.9371(2) 0.0273(7) Uani 1 1 d . . . . .
C43 C 0.6051(3) 0.8076(3) 0.9928(2) 0.0266(7) Uani 1 1 d . . . . .
H43A H 0.6071 0.8429 1.0466 0.032 Uiso 1 1 calc R U . . .
C44 C 0.6983(3) 0.8252(3) 0.9689(2) 0.0258(7) Uani 1 1 d . . . . .
H44A H 0.7642 0.8723 1.0074 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4100(3) 0.7623(3) 1.0352(2) 0.0272(7) Uani 1 1 d . . . . .
H45A H 0.4436 0.8391 1.0392 0.033 Uiso 1 1 calc R U . . .
H45B H 0.4491 0.7456 1.0841 0.033 Uiso 1 1 calc R U . . .
C46 C 0.2958(3) 0.7199(3) 1.0389(2) 0.0262(7) Uani 1 1 d . . . . .
C47 C 0.2367(3) 0.7647(3) 0.9967(2) 0.0260(7) Uani 1 1 d . . . . .
C48 C 0.2801(3) 0.8487(3) 0.9505(2) 0.0328(8) Uani 1 1 d . . . . .
H48A H 0.3506 0.8729 0.9441 0.039 Uiso 1 1 calc R U . . .
C49 C 0.2229(3) 0.8949(3) 0.9154(2) 0.0364(9) Uani 1 1 d . . . . .
H49A H 0.2538 0.9507 0.8849 0.044 Uiso 1 1 calc R U . . .
C50 C 0.1178(3) 0.8603(3) 0.9240(3) 0.0409(10) Uani 1 1 d . . . . .
H50A H 0.0793 0.8947 0.9011 0.049 Uiso 1 1 calc R U . . .
C51 C 0.0714(3) 0.7778(3) 0.9648(2) 0.0369(9) Uani 1 1 d . . . . .
H51A H -0.0001 0.7538 0.9683 0.044 Uiso 1 1 calc R U . . .
C52 C 0.1283(3) 0.7271(3) 1.0023(2) 0.0286(8) Uani 1 1 d . . . . .
C53 C 0.0843(3) 0.6463(3) 1.0482(2) 0.0324(8) Uani 1 1 d . . . . .
H53A H 0.0125 0.6214 1.0512 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1413(3) 0.6006(3) 1.0896(2) 0.0305(8) Uani 1 1 d . . . . .
C55 C 0.0953(3) 0.5175(3) 1.1370(2) 0.0405(10) Uani 1 1 d . . . . .
H55A H 0.0229 0.4912 1.1385 0.049 Uiso 1 1 calc R U . . .
C56 C 0.1514(3) 0.4759(3) 1.1791(3) 0.0454(10) Uani 1 1 d . . . . .
H56A H 0.1196 0.4220 1.2112 0.054 Uiso 1 1 calc R U . . .
C57 C 0.2596(3) 0.5133(3) 1.1756(3) 0.0442(10) Uani 1 1 d . . . . .
H57A H 0.2995 0.4838 1.2054 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3059(3) 0.5894(3) 1.1306(2) 0.0375(9) Uani 1 1 d . . . . .
H58A H 0.3777 0.6116 1.1287 0.045 Uiso 1 1 calc R U . . .
C59 C 0.2503(3) 0.6385(3) 1.0852(2) 0.0296(8) Uani 1 1 d . . . . .
C60 C 0.6760(2) 0.6787(2) 0.5496(2) 0.0237(7) Uani 1 1 d . . . . .
H60A H 0.7138 0.6392 0.5361 0.028 Uiso 1 1 calc R U . . .
H60B H 0.6462 0.6931 0.4941 0.028 Uiso 1 1 calc R U . . .
C61 C 0.5870(2) 0.6128(2) 0.5897(2) 0.0220(7) Uani 1 1 d . . . . .
C62 C 0.5810(3) 0.5250(3) 0.6222(2) 0.0270(7) Uani 1 1 d . . . . .
H62A H 0.6351 0.5056 0.6207 0.032 Uiso 1 1 calc R U . . .
C63 C 0.4961(3) 0.4650(3) 0.6572(2) 0.0304(8) Uani 1 1 d . . . . .
H63A H 0.4921 0.4042 0.6784 0.036 Uiso 1 1 calc R U . . .
C64 C 0.4181(3) 0.4930(3) 0.6614(2) 0.0307(8) Uani 1 1 d . . . . .
H64A H 0.3613 0.4527 0.6867 0.037 Uiso 1 1 calc R U . . .
C65 C 0.4226(3) 0.5802(3) 0.6287(2) 0.0271(7) Uani 1 1 d . . . . .
H65A H 0.3681 0.5990 0.6303 0.033 Uiso 1 1 calc R U . . .
C66 C 0.5069(2) 0.6397(3) 0.5937(2) 0.0243(7) Uani 1 1 d . . . . .
H66A H 0.5101 0.6999 0.5720 0.029 Uiso 1 1 calc R U . . .
S1 S -0.16041(7) 0.91329(7) 0.26188(6) 0.0318(2) Uani 1 1 d . . . . .
F1 F -0.2884(2) 0.76698(18) 0.33335(15) 0.0529(6) Uani 1 1 d . . . . .
F2 F -0.34832(18) 0.7551(2) 0.19801(17) 0.0608(7) Uani 1 1 d . . . . .
F3 F -0.2293(2) 0.7101(2) 0.2410(2) 0.0675(8) Uani 1 1 d . . . . .
O3 O -0.07495(19) 0.9269(2) 0.33132(17) 0.0416(7) Uani 1 1 d . . . . .
O4 O -0.2134(2) 0.9718(2) 0.2798(2) 0.0552(8) Uani 1 1 d . . . . .
O5 O -0.1395(2) 0.9087(3) 0.17635(19) 0.0585(9) Uani 1 1 d . . . . .
C67 C -0.2609(3) 0.7805(3) 0.2580(2) 0.0357(9) 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
N4 Ag1 N2 123.02(8) . . ?
N4 Ag1 N1 76.58(9) . . ?
N2 Ag1 N1 76.20(9) . . ?
N4 Ag1 N3 77.63(8) . . ?
N2 Ag1 N3 76.58(9) . . ?
N1 Ag1 N3 122.54(8) . . ?
C13 O1 C16 118.0(2) . . ?
C42 O2 C45 117.4(2) . . ?
C1 N1 C8 110.7(2) . . ?
C1 N1 C9 109.1(2) . . ?
C8 N1 C9 109.4(2) . . ?
C1 N1 Ag1 103.76(18) . . ?
C8 N1 Ag1 105.55(18) . . ?
C9 N1 Ag1 118.15(18) . . ?
C2 N2 C31 109.0(2) . . ?
C2 N2 C3 110.4(2) . . ?
C31 N2 C3 111.0(2) . . ?
C2 N2 Ag1 106.39(18) . . ?
C31 N2 Ag1 115.47(18) . . ?
C3 N2 Ag1 104.39(18) . . ?
C5 N3 C4 111.9(2) . . ?
C5 N3 C38 110.6(3) . . ?
C4 N3 C38 108.9(3) . . ?
C5 N3 Ag1 101.88(18) . . ?
C4 N3 Ag1 105.32(18) . . ?
C38 N3 Ag1 118.03(18) . . ?
C60 N4 C6 109.4(2) . . ?
C60 N4 C7 110.6(2) . . ?
C6 N4 C7 111.4(2) . . ?
C60 N4 Ag1 116.89(18) . . ?
C6 N4 Ag1 104.42(18) . . ?
C7 N4 Ag1 103.91(17) . . ?
N1 C1 C2 112.4(3) . . ?
N2 C2 C1 114.5(3) . . ?
N2 C3 C4 113.0(3) . . ?
N3 C4 C3 114.5(3) . . ?
N3 C5 C6 113.0(3) . . ?
N4 C6 C5 114.6(3) . . ?
N4 C7 C8 112.8(2) . . ?
N1 C8 C7 114.1(3) . . ?
N1 C9 C10 114.2(2) . . ?
C15 C10 C11 117.4(3) . . ?
C15 C10 C9 121.2(3) . . ?
C11 C10 C9 121.3(3) . . ?
C12 C11 C10 121.7(3) . . ?
C11 C12 C13 119.7(3) . . ?
O1 C13 C14 125.7(3) . . ?
O1 C13 C12 114.2(3) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C15 118.9(3) . . ?
C10 C15 C14 122.1(3) . . ?
O1 C16 C17 105.4(2) . . ?
C18 C17 C30 121.0(3) . . ?
C18 C17 C16 120.2(3) . . ?
C30 C17 C16 118.8(3) . . ?
C17 C18 C19 123.5(3) . . ?
C17 C18 C23 119.1(3) . . ?
C19 C18 C23 117.3(3) . . ?
C20 C19 C18 121.0(4) . . ?
C19 C20 C21 121.0(4) . . ?
C22 C21 C20 120.3(4) . . ?
C21 C22 C23 120.8(4) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 C18 119.5(3) . . ?
C22 C23 C18 119.6(4) . . ?
C23 C24 C25 122.1(3) . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 C30 119.9(3) . . ?
C26 C25 C30 118.8(4) . . ?
C27 C26 C25 121.7(4) . . ?
C26 C27 C28 120.0(4) . . ?
C29 C28 C27 120.2(4) . . ?
C28 C29 C30 121.7(4) . . ?
C17 C30 C29 124.0(3) . . ?
C17 C30 C25 118.4(3) . . ?
C29 C30 C25 117.5(3) . . ?
N2 C31 C32 113.0(3) . . ?
C37 C32 C33 118.9(3) . . ?
C37 C32 C31 119.8(3) . . ?
C33 C32 C31 121.2(3) . . ?
C32 C33 C34 120.2(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 120.4(3) . . ?
C35 C36 C37 119.8(3) . . ?
C32 C37 C36 120.7(3) . . ?
N3 C38 C39 112.2(3) . . ?
C44 C39 C40 118.1(3) . . ?
C44 C39 C38 122.2(3) . . ?
C40 C39 C38 119.6(3) . . ?
C41 C40 C39 120.9(3) . . ?
C40 C41 C42 120.1(3) . . ?
O2 C42 C41 115.4(3) . . ?
O2 C42 C43 124.7(3) . . ?
C41 C42 C43 119.9(3) . . ?
C44 C43 C42 119.4(3) . . ?
C39 C44 C43 121.5(3) . . ?
O2 C45 C46 107.0(3) . . ?
C47 C46 C59 121.0(3) . . ?
C47 C46 C45 118.7(3) . . ?
C59 C46 C45 120.3(3) . . ?
C46 C47 C48 123.0(3) . . ?
C46 C47 C52 119.1(3) . . ?
C48 C47 C52 117.9(3) . . ?
C49 C48 C47 121.5(4) . . ?
C48 C49 C50 120.3(4) . . ?
C51 C50 C49 120.4(4) . . ?
C50 C51 C52 121.0(4) . . ?
C53 C52 C51 122.0(3) . . ?
C53 C52 C47 119.2(3) . . ?
C51 C52 C47 118.7(3) . . ?
C54 C53 C52 122.4(3) . . ?
C53 C54 C55 122.0(3) . . ?
C53 C54 C59 118.8(3) . . ?
C55 C54 C59 119.2(3) . . ?
C56 C55 C54 121.8(4) . . ?
C55 C56 C57 119.4(4) . . ?
C58 C57 C56 121.1(4) . . ?
C57 C58 C59 122.1(4) . . ?
C46 C59 C58 124.3(3) . . ?
C46 C59 C54 119.4(3) . . ?
C58 C59 C54 116.3(3) . . ?
N4 C60 C61 112.5(3) . . ?
C62 C61 C66 118.4(3) . . ?
C62 C61 C60 122.3(3) . . ?
C66 C61 C60 119.3(3) . . ?
C61 C62 C63 120.4(3) . . ?
C64 C63 C62 120.6(3) . . ?
C63 C64 C65 119.8(3) . . ?
C66 C65 C64 119.7(3) . . ?
C65 C66 C61 121.2(3) . . ?
O4 S1 O3 115.23(19) . . ?
O4 S1 O5 116.6(2) . . ?
O3 S1 O5 114.43(17) . . ?
O4 S1 C67 101.96(17) . . ?
O3 S1 C67 103.39(17) . . ?
O5 S1 C67 102.26(19) . . ?
F3 C67 F1 105.6(3) . . ?
F3 C67 F2 107.3(3) . . ?
F1 C67 F2 107.1(3) . . ?
F3 C67 S1 113.1(3) . . ?
F1 C67 S1 111.8(2) . . ?
F2 C67 S1 111.7(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 N4 2.428(2) . ?
Ag1 N2 2.429(3) . ?
Ag1 N1 2.470(3) . ?
Ag1 N3 2.480(3) . ?
O1 C13 1.365(4) . ?
O1 C16 1.439(4) . ?
O2 C42 1.370(4) . ?
O2 C45 1.434(4) . ?
N1 C1 1.472(4) . ?
N1 C8 1.476(4) . ?
N1 C9 1.480(4) . ?
N2 C2 1.465(4) . ?
N2 C31 1.476(4) . ?
N2 C3 1.482(4) . ?
N3 C5 1.482(4) . ?
N3 C4 1.483(4) . ?
N3 C38 1.484(4) . ?
N4 C60 1.480(4) . ?
N4 C6 1.481(4) . ?
N4 C7 1.480(4) . ?
C1 C2 1.512(4) . ?
C3 C4 1.514(5) . ?
C5 C6 1.510(4) . ?
C7 C8 1.517(4) . ?
C9 C10 1.503(4) . ?
C10 C15 1.389(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.375(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.391(4) . ?
C16 C17 1.507(4) . ?
C17 C18 1.403(5) . ?
C17 C30 1.415(5) . ?
C18 C19 1.424(5) . ?
C18 C23 1.439(5) . ?
C19 C20 1.365(5) . ?
C20 C21 1.410(7) . ?
C21 C22 1.351(7) . ?
C22 C23 1.423(6) . ?
C23 C24 1.379(6) . ?
C24 C25 1.381(6) . ?
C25 C26 1.420(6) . ?
C25 C30 1.437(5) . ?
C26 C27 1.346(7) . ?
C27 C28 1.419(7) . ?
C28 C29 1.361(6) . ?
C29 C30 1.419(5) . ?
C31 C32 1.509(4) . ?
C32 C37 1.384(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.403(5) . ?
C34 C35 1.367(5) . ?
C35 C36 1.375(5) . ?
C36 C37 1.388(5) . ?
C38 C39 1.505(4) . ?
C39 C44 1.386(5) . ?
C39 C40 1.394(5) . ?
C40 C41 1.382(5) . ?
C41 C42 1.383(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.388(5) . ?
C45 C46 1.503(4) . ?
C46 C47 1.406(5) . ?
C46 C59 1.406(5) . ?
C47 C48 1.425(5) . ?
C47 C52 1.438(5) . ?
C48 C49 1.360(5) . ?
C49 C50 1.413(5) . ?
C50 C51 1.363(6) . ?
C51 C52 1.422(5) . ?
C52 C53 1.391(5) . ?
C53 C54 1.389(5) . ?
C54 C55 1.435(5) . ?
C54 C59 1.441(5) . ?
C55 C56 1.339(6) . ?
C56 C57 1.428(6) . ?
C57 C58 1.343(6) . ?
C58 C59 1.440(5) . ?
C60 C61 1.505(5) . ?
C61 C62 1.385(5) . ?
C61 C66 1.393(4) . ?
C62 C63 1.391(5) . ?
C63 C64 1.374(5) . ?
C64 C65 1.384(5) . ?
C65 C66 1.384(5) . ?
S1 O4 1.421(3) . ?
S1 O3 1.437(3) . ?
S1 O5 1.442(3) . ?
S1 C67 1.813(4) . ?
F1 C67 1.324(4) . ?
F2 C67 1.327(4) . ?
F3 C67 1.323(4) . ?
