#------------------------------------------------------------------------------
#$Date: 2021-11-24 11:52:27 +0200 (Wed, 24 Nov 2021) $
#$Revision: 270855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565394.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_1565394
loop_
_publ_author_name
'Nwachukwu, Chideraa I.'
'Bosch, Eric'
_publ_section_title
;
 Synthesis of 4-[(2-imidazylethynyl)]-5-(2-pyridylethynyl)veratrole and
 characterization of the coordination complexes with silver(I) and
 palladium(II)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119328
_journal_paper_doi               10.1016/j.ica.2019.119328
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C20 H15 Ag F3 N3 O2 S'
_chemical_formula_sum            'C20 H15 Ag F3 N3 O2 S'
_chemical_formula_weight         526.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.972(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   53.94(2)
_cell_length_b                   6.826(3)
_cell_length_c                   24.457(9)
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.33
_cell_volume                     8983(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.1807
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47976
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.279
_diffrn_reflns_theta_min         1.785
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014(Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 3099 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         19753
_refine_ls_number_restraints     817
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1159
_refine_ls_shift/su_max          2.560
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1654P)²+15.5980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2903
_refine_ls_wR_factor_ref         0.3346
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                10759
_reflns_number_total             19753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119328.cif
_cod_data_source_block           eb626cc_a_sq
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1565394
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_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 0.07104(4) 0.8298(3) 0.36283(7) 0.0645(9) Uani 1 1 d . . . . .
S1 S 0.4900(3) 0.956(2) 0.5837(5) 0.149(4) Uani 1 1 d D U . . .
F1 F 0.4777(5) 0.625(3) 0.6335(9) 0.180(12) Uani 1 1 d D U . . .
O1 O 0.2179(3) 0.818(2) 0.5067(6) 0.056(3) Uani 1 1 d . U . . .
N1 N 0.0650(3) 0.899(2) 0.4427(7) 0.047(4) Uani 1 1 d D U . . .
C1 C 0.0408(5) 0.946(4) 0.4518(11) 0.095(7) Uani 1 1 d D U . . .
H1 H 0.028315 0.952499 0.422451 0.114 Uiso 1 1 calc R U . . .
Ag2 Ag 0.64491(4) 0.86581(18) 0.48013(6) 0.0596(9) Uani 1 1 d . . . . .
S2 S 0.3338(3) 0.8515(17) 0.3301(6) 0.139(4) Uani 1 1 d D U . . .
F2 F 0.5021(5) 0.828(3) 0.6743(7) 0.144(8) Uani 1 1 d D U . . .
O2 O 0.2267(3) 0.749(2) 0.4103(6) 0.057(4) Uani 1 1 d . U . . .
N2 N 0.0802(3) 0.784(2) 0.2820(7) 0.047(4) Uani 1 1 d . U . . .
C2 C 0.0354(6) 0.981(4) 0.5046(9) 0.093(7) Uani 1 1 d D U . . .
H2 H 0.019495 1.030279 0.511999 0.112 Uiso 1 1 calc R U . . .
Ag3 Ag 0.93170(6) 0.8306(6) 0.59362(14) 0.1369(14) Uani 1 1 d . . . . .
F3 F 0.5152(5) 0.652(3) 0.6143(9) 0.161(10) Uani 1 1 d D U . . .
O3 O 0.6124(3) 0.671(2) 0.1406(5) 0.064(3) Uani 1 1 d . U . . .
N3 N 0.1078(3) 0.733(2) 0.2147(6) 0.054(4) Uani 1 1 d D U . . .
H3 H 0.122050 0.717376 0.199660 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0524(4) 0.948(4) 0.5461(9) 0.079(6) Uani 1 1 d D U . . .
H3A H 0.047005 0.937475 0.582169 0.095 Uiso 1 1 calc R U . . .
Ag4 Ag 0.35680(6) 0.8638(4) 0.47978(13) 0.1156(12) Uani 1 1 d D . . . .
F4 F 0.3112(7) 1.013(7) 0.2505(13) 0.263(19) Uani 1 1 d D U . . .
O4 O 0.5679(4) 0.736(2) 0.1662(5) 0.064(3) Uani 1 1 d . U . . .
N4 N 0.6815(3) 0.817(2) 0.4525(6) 0.048(3) Uani 1 1 d . U . . .
C4 C 0.0768(4) 0.929(4) 0.5390(8) 0.064(5) Uani 1 1 d D U . . .
H4 H 0.089024 0.933800 0.568758 0.076 Uiso 1 1 calc R U . . .
F5 F 0.3160(7) 0.671(7) 0.2509(14) 0.26(2) Uani 1 1 d D U . . .
O5 O 0.7839(6) 0.799(4) 0.4503(13) 0.121(7) Uani 1 1 d . U . . .
N5 N 0.6078(3) 0.901(2) 0.5006(6) 0.048(3) Uani 1 1 d D U . . .
C5 C 0.0830(3) 0.901(2) 0.4844(6) 0.044(4) Uani 1 1 d D U . . .
F6 F 0.2890(8) 0.817(7) 0.297(2) 0.28(2) Uani 1 1 d D U . . .
O6 O 0.7737(4) 0.752(3) 0.5511(10) 0.094(6) Uani 1 1 d . U . . .
N6 N 0.5677(4) 0.918(3) 0.4870(9) 0.077(6) Uani 1 1 d D . . . .
H6 H 0.552831 0.919712 0.469755 0.092 Uiso 1 1 calc R U . . .
C6 C 0.1085(3) 0.884(2) 0.4663(8) 0.042(2) Uani 1 1 d D U . . .
O7 O 0.4344(5) 0.741(4) 0.7824(11) 0.112(7) Uani 1 1 d . U . . .
N7 N 0.9372(4) 0.894(4) 0.5120(11) 0.121(8) Uani 1 1 d D U . . .
C7 C 0.1289(3) 0.856(2) 0.4591(9) 0.042(2) Uani 1 1 d D U . . .
O8 O 0.3909(5) 0.707(4) 0.8181(10) 0.116(6) Uani 1 1 d . U . . .
N8 N 0.9222(6) 0.777(3) 0.6790(13) 0.116(8) Uani 1 1 d D U . . .
C8 C 0.1539(3) 0.835(2) 0.4425(8) 0.042(2) Uani 1 1 d D U . . .
O9 O 0.5138(8) 1.058(7) 0.5813(14) 0.197(14) Uani 1 1 d . U . . .
N9 N 0.9033(6) 0.732(4) 0.7479(12) 0.120(8) Uani 1 1 d D U . . .
H9N H 0.891670 0.726910 0.771469 0.144 Uiso 1 1 calc R U . . .
C9 C 0.1737(4) 0.840(2) 0.4824(8) 0.046(4) Uani 1 1 d . U . . .
H9 H 0.170372 0.878018 0.518569 0.055 Uiso 1 1 calc R U . . .
O10 O 0.4827(5) 0.858(4) 0.5327(9) 0.168(12) Uani 1 1 d D U . . .
N10 N 0.3942(4) 0.895(4) 0.4597(13) 0.161(10) Uani 1 1 d D U . . .
C10 C 0.1977(4) 0.794(3) 0.4722(7) 0.044(4) Uani 1 1 d . U . . .
O11 O 0.4711(6) 1.044(4) 0.6153(13) 0.178(13) Uani 1 1 d D U . . .
N11 N 0.3207(6) 0.809(4) 0.5049(12) 0.121(8) Uani 1 1 d D U . . .
C11 C 0.2031(4) 0.769(2) 0.4193(7) 0.039(4) Uani 1 1 d . U . . .
O12 O 0.3574(4) 0.881(5) 0.3092(13) 0.176(13) Uani 1 1 d D U . . .
N12 N 0.2934(7) 0.754(4) 0.5599(11) 0.113(8) Uani 1 1 d D U . . .
H12N H 0.286319 0.739701 0.590992 0.135 Uiso 1 1 calc R U . . .
C12 C 0.1848(4) 0.754(3) 0.3749(10) 0.058(5) Uani 1 1 d . U . . .
H12 H 0.188720 0.724213 0.338596 0.070 Uiso 1 1 calc R U . . .
O13 O 0.3325(9) 0.691(4) 0.3683(12) 0.25(2) Uani 1 1 d D U . . .
C13 C 0.1589(4) 0.791(3) 0.3903(9) 0.050(4) Uani 1 1 d . U . . .
O14 O 0.3287(6) 1.005(4) 0.3676(11) 0.23(2) Uani 1 1 d D U . . .
C14 C 0.1417(4) 0.770(2) 0.3441(8) 0.045(4) Uani 1 1 d . U . . .
C15 C 0.1242(4) 0.770(3) 0.3093(9) 0.054(5) Uani 1 1 d . U . . .
C16 C 0.1032(3) 0.760(2) 0.2712(6) 0.038(3) Uani 1 1 d D U . . .
C17 C 0.0673(4) 0.781(3) 0.2320(8) 0.057(5) Uani 1 1 d D U . . .
H17 H 0.049880 0.803870 0.226846 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0826(4) 0.740(3) 0.1888(7) 0.058(5) Uani 1 1 d D U . . .
H18 H 0.077567 0.720177 0.151140 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2126(4) 0.877(3) 0.5665(7) 0.046(4) Uani 1 1 d . U . . .
H19A H 0.200861 0.986287 0.565534 0.069 Uiso 1 1 calc R U . . .
H19B H 0.228176 0.916010 0.586593 0.069 Uiso 1 1 calc R U . . .
H19C H 0.205491 0.764527 0.584884 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2321(5) 0.714(4) 0.3571(10) 0.070(6) Uani 1 1 d . U . . .
H20A H 0.227897 0.578647 0.347343 0.105 Uiso 1 1 calc R U . . .
H20B H 0.249879 0.736252 0.353510 0.105 Uiso 1 1 calc R U . . .
H20C H 0.222427 0.803648 0.332592 0.105 Uiso 1 1 calc R U . . .
C21 C 0.7017(4) 0.816(3) 0.4887(10) 0.067(5) Uani 1 1 d D U . . .
H21 H 0.700362 0.842760 0.526474 0.080 Uiso 1 1 calc R U . . .
C22 C 0.7264(5) 0.769(4) 0.4661(11) 0.083(7) Uani 1 1 d D U . . .
H22 H 0.741190 0.768308 0.489635 0.099 Uiso 1 1 calc R U . . .
C23 C 0.7273(4) 0.733(3) 0.4169(10) 0.076(6) Uani 1 1 d D U . . .
H23 H 0.743407 0.706059 0.405077 0.091 Uiso 1 1 calc R U . . .
C24 C 0.7082(5) 0.726(3) 0.3770(11) 0.081(6) Uani 1 1 d D U . . .
H24 H 0.709738 0.696243 0.339445 0.098 Uiso 1 1 calc R U . . .
C25 C 0.6840(3) 0.776(2) 0.4033(9) 0.053(4) Uani 1 1 d D U . . .
C26 C 0.6634(4) 0.774(2) 0.3629(9) 0.058(5) Uani 1 1 d . U . . .
C27 C 0.6457(4) 0.767(2) 0.3317(6) 0.040(4) Uani 1 1 d . U . . .
C28 C 0.6250(4) 0.758(2) 0.2917(6) 0.042(4) Uani 1 1 d . U . . .
C29 C 0.6297(4) 0.721(2) 0.2353(7) 0.048(4) Uani 1 1 d . U . . .
H29 H 0.646018 0.693780 0.225101 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6095(5) 0.724(2) 0.1960(7) 0.051(4) Uani 1 1 d . U . . .
C31 C 0.5864(4) 0.740(2) 0.2095(7) 0.045(4) Uani 1 1 d . U . . .
C32 C 0.5815(3) 0.7750(19) 0.2651(6) 0.031(3) Uani 1 1 d . U . . .
H32 H 0.565064 0.793934 0.275817 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6020(4) 0.781(3) 0.3030(7) 0.048(4) Uani 1 1 d . U . . .
C34 C 0.5987(4) 0.814(2) 0.3602(6) 0.040(4) Uani 1 1 d . U . . .
C35 C 0.5934(4) 0.843(2) 0.4054(7) 0.043(4) Uani 1 1 d . U . . .
C36 C 0.5903(4) 0.885(2) 0.4642(8) 0.050(4) Uani 1 1 d . U . . .
C37 C 0.5990(5) 0.949(3) 0.5515(8) 0.062(5) Uani 1 1 d D U . . .
H37 H 0.608487 0.974473 0.584887 0.074 Uiso 1 1 calc R U . . .
C38 C 0.5734(7) 0.949(4) 0.5420(10) 0.099(8) Uani 1 1 d D U . . .
H38 H 0.561760 0.967551 0.568982 0.118 Uiso 1 1 calc R U . . .
C39 C 0.6360(6) 0.610(4) 0.1279(9) 0.083(8) Uani 1 1 d . U . . .
H39A H 0.644613 0.550881 0.160409 0.124 Uiso 1 1 calc R U . . .
H39B H 0.645457 0.722784 0.116079 0.124 Uiso 1 1 calc R U . . .
H39C H 0.634367 0.512973 0.098332 0.124 Uiso 1 1 calc R U . . .
C40 C 0.5456(7) 0.733(5) 0.1819(11) 0.089(8) Uani 1 1 d . U . . .
H40A H 0.542944 0.611721 0.201984 0.133 Uiso 1 1 calc R U . . .
H40B H 0.533724 0.740447 0.149786 0.133 Uiso 1 1 calc R U . . .
H40C H 0.543189 0.845770 0.205859 0.133 Uiso 1 1 calc R U . . .
C41 C 0.9616(5) 0.894(4) 0.4981(13) 0.119(9) Uani 1 1 d D U . . .
H41 H 0.974982 0.867468 0.524405 0.142 Uiso 1 1 calc R U . . .
C42 C 0.9656(6) 0.935(5) 0.4450(13) 0.127(9) Uani 1 1 d D U . . .
H42 H 0.981968 0.926489 0.433004 0.152 Uiso 1 1 calc R U . . .
C43 C 0.9468(5) 0.987(5) 0.4092(12) 0.108(8) Uani 1 1 d D U . . .
H43 H 0.950298 1.043640 0.375111 0.129 Uiso 1 1 calc R U . . .
C44 C 0.9228(5) 0.960(5) 0.4213(12) 0.103(8) Uani 1 1 d D U . . .
H44 H 0.910092 0.958927 0.392455 0.123 Uiso 1 1 calc R U . . .
C45 C 0.9167(5) 0.934(5) 0.4745(13) 0.114(8) Uani 1 1 d D U . . .
C46 C 0.8937(7) 0.885(7) 0.486(2) 0.140(10) Uani 1 1 d D U . . .
C47 C 0.8729(6) 0.866(5) 0.503(2) 0.120(9) Uani 1 1 d D U . . .
C48 C 0.8485(5) 0.808(4) 0.5140(15) 0.127(9) Uani 1 1 d D U . . .
C49 C 0.8288(5) 0.830(4) 0.4745(12) 0.105(8) Uani 1 1 d D U . . .
H49 H 0.831933 0.853438 0.437297 0.126 Uiso 1 1 calc R U . . .
C50 C 0.8048(5) 0.819(4) 0.4896(11) 0.099(7) Uani 1 1 d D U . . .
C51 C 0.7998(5) 0.777(4) 0.5436(11) 0.099(7) Uani 1 1 d D U . . .
C52 C 0.8193(4) 0.757(4) 0.5822(11) 0.078(7) Uani 1 1 d D U . . .
H52 H 0.816076 0.723534 0.618787 0.094 Uiso 1 1 calc R U . . .
C53 C 0.8437(5) 0.783(6) 0.5693(13) 0.127(10) Uani 1 1 d D U . . .
C54 C 0.8661(6) 0.772(5) 0.6083(14) 0.108(9) Uani 1 1 d D U . . .
C55 C 0.8820(7) 0.751(5) 0.6459(13) 0.108(8) Uani 1 1 d D U . . .
C56 C 0.8981(6) 0.734(5) 0.6925(13) 0.121(8) Uani 1 1 d D U . . .
C57 C 0.9401(7) 0.781(5) 0.7200(15) 0.125(9) Uani 1 1 d D U . . .
H57 H 0.957291 0.808193 0.718081 0.150 Uiso 1 1 calc R U . . .
C58 C 0.9280(6) 0.737(4) 0.7638(17) 0.115(9) Uani 1 1 d D U . . .
H58 H 0.935296 0.713858 0.799692 0.138 Uiso 1 1 calc R U . . .
C59 C 0.7841(9) 0.826(6) 0.394(2) 0.143(15) Uani 1 1 d . U . . .
H59A H 0.793660 0.944292 0.386133 0.214 Uiso 1 1 calc R U . . .
H59B H 0.767057 0.840662 0.377674 0.214 Uiso 1 1 calc R U . . .
H59C H 0.791871 0.712332 0.377181 0.214 Uiso 1 1 calc R U . . .
C60 C 0.7668(6) 0.743(5) 0.6089(14) 0.098(9) Uani 1 1 d . U . . .
H60A H 0.779854 0.675311 0.631387 0.147 Uiso 1 1 calc R U . . .
H60B H 0.751061 0.671755 0.610631 0.147 Uiso 1 1 calc R U . . .
H60C H 0.764823 0.876396 0.622889 0.147 Uiso 1 1 calc R U . . .
C61 C 0.4013(7) 0.947(5) 0.4083(13) 0.147(11) Uani 1 1 d D U . . .
H61 H 0.389364 0.957006 0.377904 0.177 Uiso 1 1 calc R U . . .
C62 C 0.4261(6) 0.985(5) 0.4026(12) 0.136(11) Uani 1 1 d D U . . .
H62 H 0.430869 1.030239 0.368055 0.163 Uiso 1 1 calc R U . . .
C63 C 0.4444(7) 0.961(6) 0.4446(16) 0.161(12) Uani 1 1 d D U . . .
H63 H 0.461485 0.985178 0.439508 0.193 Uiso 1 1 calc R U . . .
C64 C 0.4366(7) 0.902(6) 0.4939(14) 0.159(12) Uani 1 1 d D U . . .
H64 H 0.448737 0.870471 0.522577 0.191 Uiso 1 1 calc R U . . .
C65 C 0.4118(8) 0.885(5) 0.5041(14) 0.137(10) Uani 1 1 d D U . . .
C66 C 0.4074(10) 0.865(6) 0.5526(15) 0.138(10) Uani 1 1 d D U . . .
C67 C 0.4099(8) 0.814(5) 0.6006(13) 0.113(9) Uani 1 1 d D U . . .
C68 C 0.4009(7) 0.801(6) 0.6540(13) 0.125(10) Uani 1 1 d D U . . .
C69 C 0.4199(7) 0.786(8) 0.6969(12) 0.16(2) Uani 1 1 d D . . . .
H69 H 0.436610 0.799610 0.687225 0.194 Uiso 1 1 calc R U . . .
C70 C 0.4162(6) 0.753(5) 0.7527(13) 0.105(8) Uani 1 1 d D U . . .
C71 C 0.3920(6) 0.710(6) 0.7660(13) 0.110(8) Uani 1 1 d D U . . .
C72 C 0.3723(7) 0.737(6) 0.7281(14) 0.122(9) Uani 1 1 d D U . . .
H72 H 0.355865 0.742455 0.739473 0.146 Uiso 1 1 calc R U . . .
C73 C 0.3767(7) 0.755(6) 0.6719(14) 0.134(9) Uani 1 1 d D U . . .
C74 C 0.3561(8) 0.779(7) 0.6335(18) 0.141(10) Uani 1 1 d D U . . .
C75 C 0.3384(7) 0.761(5) 0.5994(15) 0.114(9) Uani 1 1 d D U . . .
C76 C 0.3186(8) 0.762(6) 0.5587(14) 0.119(8) Uani 1 1 d D U . . .
C77 C 0.2974(7) 0.824(5) 0.4771(17) 0.121(10) Uani 1 1 d D U . . .
H77 H 0.294763 0.866447 0.440174 0.146 Uiso 1 1 calc R U . . .
C78 C 0.2789(8) 0.770(4) 0.5089(14) 0.116(9) Uani 1 1 d D U . . .
H78 H 0.261661 0.749234 0.500063 0.139 Uiso 1 1 calc R U . . .
C79 C 0.4616(6) 0.764(4) 0.7730(12) 0.081(7) Uani 1 1 d . U . . .
H79A H 0.466855 0.656554 0.750026 0.121 Uiso 1 1 calc R U . . .
H79B H 0.471343 0.761770 0.808348 0.121 Uiso 1 1 calc R U . . .
H79C H 0.464180 0.889362 0.754667 0.121 Uiso 1 1 calc R U . . .
C80 C 0.3660(7) 0.654(6) 0.8422(16) 0.116(6) Uani 1 1 d . U . . .
H80A H 0.359058 0.536167 0.824173 0.175 Uiso 1 1 calc R U . . .
H80B H 0.354225 0.763004 0.836115 0.175 Uiso 1 1 calc R U . . .
H80C H 0.368800 0.630048 0.881661 0.175 Uiso 1 1 calc R U . . .
C81 C 0.4958(6) 0.751(5) 0.6261(12) 0.139(10) Uani 1 1 d D U . . .
C82 C 0.3105(8) 0.838(7) 0.2746(19) 0.199(19) Uani 1 1 d D U . . .
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'
Ag Ag -0.8971 1.1015 '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'
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
N1 Ag1 N2 173.5(6) . .
O10 S1 O11 119(2) . .
O10 S1 O9 112(2) . .
O11 S1 O9 118(2) . .
O10 S1 C81 99.6(17) . .
O11 S1 C81 96.8(17) . .
O9 S1 C81 107(2) . .
C10 O1 C19 115.3(16) . .
C5 N1 C1 120.9(18) . .
C5 N1 Ag1 124.2(12) . .
C1 N1 Ag1 114.9(14) . .
C2 C1 N1 117(2) . .
N5 Ag2 N4 174.8(6) . .
O12 S2 O14 110(2) . .
O12 S2 O13 115(3) . .
O14 S2 O13 97(2) . .
O12 S2 C82 110(2) . .
O14 S2 C82 111(2) . .
O13 S2 C82 113(2) . .
C11 O2 C20 116.7(17) . .
C16 N2 C17 104.6(17) . .
C16 N2 Ag1 120.2(12) . .
C17 N2 Ag1 135.1(14) . .
C3 C2 C1 121(3) . .
N7 Ag3 N8 174.3(10) . .
C39 O3 C30 116.9(17) . .
C16 N3 C18 101.2(15) . .
C2 C3 C4 123(2) . .
N11 Ag4 N10 174.3(12) . .
C40 O4 C31 114.0(19) . .
C25 N4 C21 119.5(19) . .
C25 N4 Ag2 119.8(13) . .
C21 N4 Ag2 120.5(14) . .
C3 C4 C5 115.7(18) . .
C59 O5 C50 126(3) . .
C36 N5 C37 111.7(19) . .
C36 N5 Ag2 119.9(14) . .
C37 N5 Ag2 128.4(15) . .
N1 C5 C4 120.5(16) . .
N1 C5 C6 114.0(14) . .
C4 C5 C6 125.4(16) . .
C51 O6 C60 116(2) . .
C38 N6 C36 106(2) . .
C7 C6 C5 170(2) . .
C70 O7 C79 132(3) . .
C41 N7 C45 124(2) . .
C41 N7 Ag3 116(2) . .
C45 N7 Ag3 120.4(17) . .
C6 C7 C8 172(2) . .
C71 O8 C80 119(3) . .
C57 N8 C56 117(3) . .
C57 N8 Ag3 120(3) . .
C56 N8 Ag3 123(2) . .
C13 C8 C9 118.3(17) . .
C13 C8 C7 122.4(16) . .
C9 C8 C7 119.0(17) . .
C58 N9 C56 114(3) . .
C10 C9 C8 123.5(19) . .
C61 N10 C65 120(2) . .
C61 N10 Ag4 124(2) . .
C65 N10 Ag4 115(2) . .
O1 C10 C11 113.3(17) . .
O1 C10 C9 126.3(17) . .
C11 C10 C9 118.1(17) . .
C76 N11 C77 111(4) . .
C76 N11 Ag4 117(3) . .
C77 N11 Ag4 132(3) . .
O2 C11 C10 116.7(16) . .
O2 C11 C12 119.7(18) . .
C10 C11 C12 123.6(19) . .
C76 N12 C78 118(3) . .
C11 C12 C13 114(2) . .
C8 C13 C14 127.8(19) . .
C8 C13 C12 121.5(17) . .
C14 C13 C12 110.7(19) . .
C15 C14 C13 169(2) . .
C14 C15 C16 176(2) . .
N2 C16 C15 126.4(17) . .
N2 C16 N3 116.5(15) . .
C15 C16 N3 117.0(17) . .
N2 C17 C18 112.6(18) . .
C17 C18 N3 104.8(16) . .
N4 C21 C22 117(2) . .
C23 C22 C21 120(2) . .
C22 C23 C24 129(2) . .
C23 C24 C25 108(2) . .
N4 C25 C26 122(2) . .
N4 C25 C24 127.1(17) . .
C26 C25 C24 111(2) . .
C27 C26 C25 176(2) . .
C26 C27 C28 177(2) . .
C33 C28 C27 123.9(16) . .
C33 C28 C29 117.2(16) . .
C27 C28 C29 118.9(19) . .
C30 C29 C28 118(2) . .
C31 C30 C29 122.3(17) . .
C31 C30 O3 115.3(17) . .
C29 C30 O3 121(2) . .
C30 C31 O4 116.6(17) . .
C30 C31 C32 119.6(15) . .
O4 C31 C32 123.5(19) . .
C33 C32 C31 116.6(17) . .
C28 C33 C32 125.5(17) . .
C28 C33 C34 114.2(15) . .
C32 C33 C34 120.3(19) . .
C35 C34 C33 173(2) . .
C34 C35 C36 172(2) . .
N5 C36 N6 109.5(18) . .
N5 C36 C35 125(2) . .
N6 C36 C35 125.4(18) . .
C38 C37 N5 104(2) . .
N6 C38 C37 108(2) . .
C42 C41 N7 117(2) . .
C43 C42 C41 121(2) . .
C42 C43 C44 121(2) . .
C43 C44 C45 121(2) . .
C46 C45 C44 121(4) . .
C46 C45 N7 121(3) . .
C44 C45 N7 114(2) . .
C47 C46 C45 169(5) . .
C46 C47 C48 166(5) . .
C49 C48 C53 120(2) . .
C49 C48 C47 121(3) . .
C53 C48 C47 117(3) . .
C50 C49 C48 120(2) . .
C49 C50 C51 121(2) . .
C49 C50 O5 122(3) . .
C51 C50 O5 115(2) . .
C52 C51 C50 119(2) . .
C52 C51 O6 128(2) . .
C50 C51 O6 113(2) . .
C51 C52 C53 122(2) . .
C52 C53 C48 119(2) . .
C52 C53 C54 126(3) . .
C48 C53 C54 115(3) . .
C55 C54 C53 170(4) . .
C54 C55 C56 174(5) . .
N9 C56 C55 153(4) . .
N9 C56 N8 96(3) . .
C55 C56 N8 109(3) . .
C58 C57 N8 103(4) . .
C57 C58 N9 108(3) . .
C62 C61 N10 118(3) . .
C61 C62 C63 123(2) . .
C64 C63 C62 116(3) . .
C63 C64 C65 123(3) . .
C66 C65 C64 116(4) . .
C66 C65 N10 126(4) . .
C64 C65 N10 118(3) . .
C67 C66 C65 160(6) . .
C66 C67 C68 151(5) . .
C69 C68 C67 114(3) . .
C69 C68 C73 113(3) . .
C67 C68 C73 131(3) . .
C70 C69 C68 126(3) . .
O7 C70 C71 126(3) . .
O7 C70 C69 116(3) . .
C71 C70 C69 117(3) . .
O8 C71 C72 126(3) . .
O8 C71 C70 110(3) . .
C72 C71 C70 120(3) . .
C71 C72 C73 120(3) . .
C74 C73 C72 119(4) . .
C74 C73 C68 117(4) . .
C72 C73 C68 122(3) . .
C75 C74 C73 167(5) . .
C74 C75 C76 174(5) . .
N12 C76 N11 100(3) . .
N12 C76 C75 134(3) . .
N11 C76 C75 125(4) . .
C78 C77 N11 112(4) . .
C77 C78 N12 98(3) . .
F3 C81 F2 104(2) . .
F3 C81 F1 108(3) . .
F2 C81 F1 107(2) . .
F3 C81 S1 113(2) . .
F2 C81 S1 103(2) . .
F1 C81 S1 120(2) . .
F5 C82 F6 109(5) . .
F5 C82 F4 124(6) . .
F6 C82 F4 110(5) . .
F5 C82 S2 102(2) . .
F6 C82 S2 106(3) . .
F4 C82 S2 104(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.059(17) .
Ag1 N2 2.094(18) .
S1 O10 1.45(3) .
S1 O11 1.45(2) .
S1 O9 1.46(4) .
S1 C81 1.76(4) .
F1 C81 1.32(3) .
O1 C10 1.34(2) .
O1 C19 1.56(2) .
N1 C5 1.358(19) .
N1 C1 1.37(2) .
C1 C2 1.37(2) .
Ag2 N5 2.113(17) .
Ag2 N4 2.156(19) .
S2 O12 1.42(2) .
S2 O14 1.43(2) .
S2 O13 1.44(2) .
S2 C82 1.79(3) .
F2 C81 1.32(2) .
O2 C11 1.31(2) .
O2 C20 1.37(3) .
N2 C16 1.30(2) .
N2 C17 1.36(2) .
C2 C3 1.34(2) .
Ag3 N7 2.08(3) .
Ag3 N8 2.21(3) .
F3 C81 1.30(3) .
O3 C39 1.39(4) .
O3 C30 1.42(2) .
N3 C16 1.433(19) .
N3 C18 1.46(3) .
C3 C4 1.34(2) .
Ag4 N11 2.12(4) .
Ag4 N10 2.12(2) .
F4 C82 1.33(3) .
O4 C40 1.29(4) .
O4 C31 1.40(2) .
N4 C25 1.25(3) .
N4 C21 1.36(3) .
C4 C5 1.41(2) .
F5 C82 1.32(3) .
O5 C59 1.40(5) .
O5 C50 1.43(4) .
N5 C36 1.26(2) .
N5 C37 1.398(19) .
C5 C6 1.48(2) .
F6 C82 1.33(3) .
O6 C51 1.44(3) .
O6 C60 1.49(4) .
N6 C38 1.38(2) .
N6 C36 1.40(3) .
C6 C7 1.14(2) .
O7 C70 1.18(4) .
O7 C79 1.51(4) .
N7 C41 1.38(2) .
N7 C45 1.41(2) .
C7 C8 1.45(2) .
O8 C71 1.28(4) .
O8 C80 1.55(5) .
N8 C57 1.35(3) .
N8 C56 1.39(3) .
C8 C13 1.36(3) .
C8 C9 1.39(2) .
N9 C58 1.36(3) .
N9 C56 1.37(2) .
C9 C10 1.37(3) .
N10 C61 1.39(2) .
N10 C65 1.39(3) .
C10 C11 1.36(3) .
N11 C76 1.37(3) .
N11 C77 1.39(3) .
C11 C12 1.42(3) .
N12 C76 1.36(3) .
N12 C78 1.43(2) .
C12 C13 1.49(3) .
C13 C14 1.42(3) .
C14 C15 1.23(3) .
C15 C16 1.42(3) .
C17 C18 1.42(2) .
C21 C22 1.51(4) .
C22 C23 1.23(3) .
C23 C24 1.37(3) .
C24 C25 1.53(4) .
C25 C26 1.44(3) .
C26 C27 1.18(2) .
C27 C28 1.43(2) .
C28 C33 1.30(3) .
C28 C29 1.44(2) .
C29 C30 1.40(3) .
C30 C31 1.32(3) .
C31 C32 1.42(2) .
C32 C33 1.39(2) .
C33 C34 1.44(2) .
C34 C35 1.18(3) .
C35 C36 1.49(3) .
C37 C38 1.38(4) .
C41 C42 1.36(2) .
C42 C43 1.34(2) .
C43 C44 1.36(2) .
C44 C45 1.38(2) .
C45 C46 1.33(4) .
C46 C47 1.23(3) .
C47 C48 1.42(3) .
C48 C49 1.40(2) .
C48 C53 1.41(3) .
C49 C50 1.37(2) .
C50 C51 1.40(2) .
C51 C52 1.37(2) .
C52 C53 1.38(3) .
C53 C54 1.49(2) .
C54 C55 1.223(19) .
C55 C56 1.39(2) .
C57 C58 1.32(3) .
C61 C62 1.38(3) .
C62 C63 1.39(3) .
C63 C64 1.37(3) .
C64 C65 1.38(3) .
C65 C66 1.23(5) .
C66 C67 1.22(3) .
C67 C68 1.43(3) .
C68 C69 1.42(3) .
C68 C73 1.44(3) .
C69 C70 1.41(3) .
C70 C71 1.40(4) .
C71 C72 1.37(3) .
C72 C73 1.42(3) .
C73 C74 1.41(3) .
C74 C75 1.23(3) .
C75 C76 1.41(5) .
C77 C78 1.36(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.010 0.046 0.338 147 84 ' '
2 0.010 -0.150 0.838 147 84 ' '
3 0.217 -0.056 0.202 249 112 ' '
4 0.217 -0.027 0.702 249 112 ' '
5 0.510 -0.116 0.338 147 84 ' '
6 0.510 0.079 0.838 147 84 ' '
7 0.717 -0.014 0.202 249 112 ' '
8 0.717 -0.039 0.702 249 112 ' '
