#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:37:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1108 $
#$URL: svn://crystallography.net/testcod/cif/1/00/00/1000009.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_1000009
loop_
_publ_author_name
'Dias, H. V. Rasika'
'Parasar, Devaborniny'
'Yakovenko, Andrey A.'
'Stephens, Peter W.'
'Muñoz-Castro, Álvaro'
'Vanga, Mukundam'
'Mykhailiuk, Pavel'
'Slobodyanyuk, Evgeniy'
_publ_section_title
;
 In situ studies of reversible solid--gas reactions of ethylene responsive
 silver pyrazolates
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2019
_journal_page_last               2025
_journal_paper_doi               10.1039/D3SC04182D
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C16 H8 Ag2 F18 N4'
_chemical_formula_sum            'C16 H8 Ag2 F18 N4'
_chemical_formula_weight         814.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-17 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4248(8)
_cell_length_b                   29.1743(13)
_cell_length_c                   8.8130(4)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.05
_cell_volume                     4737.3(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            64520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.918
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0691 before and 0.0544 after correction. The Ratio of minimum to maximum transmission is 0.7702. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_description       rods
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14467
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0273
_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)+(0.0217P)²+5.7968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                13737
_reflns_number_total             14467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04182d2.cif
_cod_data_source_block           rad679a_b
_cod_database_code               1000009
_shelx_shelxl_version_number     2018/3
_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_max   0.869
_shelx_estimated_absorpt_t_min   0.570
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(2)
 0.49(2)
2. Restrained distances
 C32-H32A \\sim C31-H31A \\sim C31-H31B \\sim C32-H32B \\sim C29-H29B \\sim
C29-H29A \\sim C30-H30A ~
 C30-H30B \\sim C13-H13A \\sim C14-H14A \\sim C14-H14B \\sim C13-H13B \\sim
C15-H15B \\sim C16-H16A ~
 C16-H16B \\sim C15-H15A
 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.64420(2) 0.38834(2) 0.73161(3) 0.01368(6) Uani 1 1 d . . . . .
Ag2 Ag 0.46071(2) 0.35908(2) 0.70858(4) 0.01592(7) Uani 1 1 d . . . . .
F1 F 0.72043(16) 0.43179(12) 0.4705(5) 0.0337(8) Uani 1 1 d . . . . .
F2 F 0.68014(18) 0.49967(11) 0.4447(5) 0.0406(9) Uani 1 1 d . . . . .
F3 F 0.69309(18) 0.45653(14) 0.2512(4) 0.0397(9) Uani 1 1 d . . . . .
F4 F 0.5733(2) 0.50711(13) 0.1719(5) 0.0519(11) Uani 1 1 d . . . . .
F5 F 0.5487(2) 0.44494(15) 0.0566(4) 0.0484(10) Uani 1 1 d . . . . .
F6 F 0.46287(18) 0.48524(14) 0.1513(5) 0.0466(10) Uani 1 1 d . . . . .
F7 F 0.39844(16) 0.40004(13) 0.2116(4) 0.0350(8) Uani 1 1 d . . . . .
F8 F 0.36451(15) 0.45139(10) 0.3712(5) 0.0315(7) Uani 1 1 d . . . . .
F9 F 0.37360(16) 0.38137(11) 0.4414(4) 0.0300(7) Uani 1 1 d . . . . .
F10 F 0.76027(14) 0.31401(10) 0.6974(5) 0.0342(8) Uani 1 1 d . . . . .
F11 F 0.76282(15) 0.24064(10) 0.7060(4) 0.0352(7) Uani 1 1 d . . . . .
F12 F 0.75641(18) 0.27930(14) 0.9115(4) 0.0438(9) Uani 1 1 d . . . . .
F13 F 0.6790(2) 0.18602(10) 0.8910(5) 0.0433(9) Uani 1 1 d . . . . .
F14 F 0.6470(3) 0.16716(12) 0.6678(5) 0.0549(12) Uani 1 1 d . . . . .
F15 F 0.5693(2) 0.16595(11) 0.8475(6) 0.0635(14) Uani 1 1 d . . . . .
F16 F 0.4354(2) 0.22419(14) 0.8531(5) 0.0522(10) Uani 1 1 d . . . . .
F17 F 0.46957(19) 0.19648(11) 0.6403(6) 0.0465(11) Uani 1 1 d . . . . .
F18 F 0.41772(16) 0.26170(11) 0.6503(4) 0.0352(8) Uani 1 1 d . . . . .
N1 N 0.57991(18) 0.41440(12) 0.5364(5) 0.0132(7) Uani 1 1 d . . . . .
N2 N 0.50892(18) 0.40300(12) 0.5257(5) 0.0142(7) Uani 1 1 d . . . . .
N3 N 0.61389(17) 0.31432(11) 0.7363(5) 0.0145(7) Uani 1 1 d . . . . .
N4 N 0.54283(17) 0.30291(11) 0.7242(5) 0.0157(7) Uani 1 1 d . . . . .
C1 C 0.5967(2) 0.43950(14) 0.4148(5) 0.0128(7) Uani 1 1 d . . . . .
C2 C 0.5361(2) 0.44522(15) 0.3222(6) 0.0176(9) Uani 1 1 d . . . . .
C3 C 0.4821(2) 0.42124(14) 0.3984(5) 0.0147(8) Uani 1 1 d . . . . .
C4 C 0.6724(3) 0.45706(16) 0.3946(6) 0.0187(9) Uani 1 1 d . . . . .
C5 C 0.5301(3) 0.47042(18) 0.1757(6) 0.0267(11) Uani 1 1 d . . . . .
C6 C 0.4051(3) 0.41366(16) 0.3552(6) 0.0199(9) Uani 1 1 d . . . . .
C7 C 0.6517(2) 0.27594(14) 0.7588(5) 0.0152(8) Uani 1 1 d . . . . .
C8 C 0.6057(2) 0.23833(14) 0.7619(5) 0.0183(9) Uani 1 1 d . . . . .
C9 C 0.5376(2) 0.25727(14) 0.7372(6) 0.0173(8) Uani 1 1 d . . . . .
C10 C 0.7327(2) 0.27769(15) 0.7689(5) 0.0209(9) Uani 1 1 d . . . . .
C11 C 0.6253(3) 0.18944(15) 0.7902(8) 0.0309(11) Uani 1 1 d . . . . .
C12 C 0.4654(2) 0.23468(16) 0.7200(7) 0.0252(10) Uani 1 1 d . . . . .
C13 C 0.7060(3) 0.44454(17) 0.8582(7) 0.0244(10) Uani 1 1 d D . . . .
C14 C 0.7164(3) 0.40444(18) 0.9337(6) 0.0231(10) Uani 1 1 d D . . . .
C15 C 0.3615(3) 0.3916(2) 0.8218(8) 0.0376(15) Uani 1 1 d D . . . .
C16 C 0.3699(3) 0.34931(19) 0.8814(7) 0.0273(10) Uani 1 1 d D . . . .
Ag3 Ag 0.64806(2) 0.11279(2) 0.29217(4) 0.01409(6) Uani 1 1 d . . . . .
Ag4 Ag 0.46997(2) 0.14637(2) 0.29684(4) 0.01549(6) Uani 1 1 d . . . . .
F19 F 0.71758(15) 0.06606(12) 0.5568(4) 0.0326(8) Uani 1 1 d . . . . .
F20 F 0.67238(17) -0.00102(11) 0.5821(5) 0.0356(8) Uani 1 1 d . . . . .
F21 F 0.68454(18) 0.04255(13) 0.7771(4) 0.0378(8) Uani 1 1 d . . . . .
F22 F 0.5603(2) -0.00781(12) 0.8342(5) 0.0460(10) Uani 1 1 d . . . . .
F23 F 0.5353(2) 0.05364(16) 0.9547(4) 0.0495(10) Uani 1 1 d . . . . .
F24 F 0.45020(19) 0.01598(14) 0.8469(5) 0.0501(11) Uani 1 1 d . . . . .
F25 F 0.38870(16) 0.10168(13) 0.7837(4) 0.0371(8) Uani 1 1 d . . . . .
F26 F 0.36013(15) 0.05199(10) 0.6146(4) 0.0302(7) Uani 1 1 d . . . . .
F27 F 0.37125(15) 0.12277(10) 0.5544(4) 0.0253(6) Uani 1 1 d . . . . .
F28 F 0.76545(16) 0.18191(11) 0.3795(5) 0.0429(10) Uani 1 1 d . . . . .
F29 F 0.77908(17) 0.21598(14) 0.1666(4) 0.0443(9) Uani 1 1 d . . . . .
F30 F 0.77798(16) 0.25465(11) 0.3733(5) 0.0360(8) Uani 1 1 d . . . . .
F31 F 0.71089(18) 0.31686(10) 0.1874(4) 0.0385(8) Uani 1 1 d . . . . .
F32 F 0.6650(2) 0.33047(12) 0.4031(4) 0.0470(10) Uani 1 1 d . . . . .
F33 F 0.60141(18) 0.33967(10) 0.2033(6) 0.0524(11) Uani 1 1 d . . . . .
F34 F 0.48177(17) 0.30835(10) 0.3560(5) 0.0356(8) Uani 1 1 d . . . . .
F35 F 0.42798(15) 0.24626(10) 0.2930(6) 0.0419(9) Uani 1 1 d . . . . .
F36 F 0.4740(2) 0.28952(13) 0.1213(4) 0.0466(9) Uani 1 1 d . . . . .
N5 N 0.58004(18) 0.08823(12) 0.4827(4) 0.0133(7) Uani 1 1 d . . . . .
N6 N 0.50943(18) 0.10111(12) 0.4851(4) 0.0126(6) Uani 1 1 d . . . . .
N7 N 0.62461(17) 0.18756(11) 0.2948(6) 0.0163(6) Uani 1 1 d . . . . .
N8 N 0.55478(18) 0.20128(11) 0.2856(5) 0.0162(7) Uani 1 1 d . . . . .
C17 C 0.5924(2) 0.06158(14) 0.6041(5) 0.0138(8) Uani 1 1 d . . . . .
C18 C 0.5292(2) 0.05598(15) 0.6884(6) 0.0162(8) Uani 1 1 d . . . . .
C19 C 0.4789(2) 0.08210(14) 0.6074(5) 0.0137(8) Uani 1 1 d . . . . .
C20 C 0.6664(2) 0.04207(17) 0.6297(6) 0.0197(9) Uani 1 1 d . . . . .
C21 C 0.5189(3) 0.02961(19) 0.8284(6) 0.0274(11) Uani 1 1 d . . . . .
C22 C 0.3999(2) 0.08970(17) 0.6387(6) 0.0185(9) Uani 1 1 d . . . . .
C23 C 0.6671(2) 0.22466(13) 0.2921(6) 0.0168(7) Uani 1 1 d . . . . .
C24 C 0.6253(2) 0.26416(13) 0.2773(5) 0.0165(8) Uani 1 1 d . . . . .
C25 C 0.5547(2) 0.24723(13) 0.2739(5) 0.0160(8) Uani 1 1 d . . . . .
C26 C 0.7475(2) 0.21925(15) 0.3030(6) 0.0214(8) Uani 1 1 d . . . . .
C27 C 0.6506(2) 0.31265(15) 0.2681(6) 0.0231(10) Uani 1 1 d . . . . .
C28 C 0.4844(2) 0.27280(15) 0.2607(6) 0.0228(10) Uani 1 1 d . . . . .
C29 C 0.7016(3) 0.05429(16) 0.1630(7) 0.0250(10) Uani 1 1 d D . . . .
C30 C 0.7186(3) 0.09313(19) 0.0922(7) 0.0264(11) Uani 1 1 d D . . . .
C31 C 0.3726(3) 0.1125(2) 0.1769(8) 0.0334(13) Uani 1 1 d D . . . .
C32 C 0.3861(3) 0.1521(2) 0.1069(7) 0.0308(12) Uani 1 1 d D . . . .
H14A H 0.684(3) 0.400(2) 1.015(5) 0.030(17) Uiso 1 1 d D . . . .
H31A H 0.334(2) 0.1077(16) 0.244(5) 0.012(12) Uiso 1 1 d D . . . .
H13A H 0.742(2) 0.4532(17) 0.787(5) 0.021(13) Uiso 1 1 d D . . . .
H15A H 0.329(3) 0.396(2) 0.741(6) 0.05(2) Uiso 1 1 d D . . . .
H29A H 0.731(3) 0.0408(19) 0.239(5) 0.034(17) Uiso 1 1 d D . . . .
H30A H 0.762(2) 0.1077(19) 0.122(8) 0.032(17) Uiso 1 1 d D . . . .
H13B H 0.669(3) 0.4656(18) 0.886(9) 0.039(19) Uiso 1 1 d D . . . .
H29B H 0.664(2) 0.0349(18) 0.130(8) 0.031(17) Uiso 1 1 d D . . . .
H30B H 0.692(3) 0.105(2) 0.011(5) 0.032(17) Uiso 1 1 d D . . . .
H14B H 0.754(3) 0.3850(18) 0.902(8) 0.035(18) Uiso 1 1 d D . . . .
H16A H 0.347(3) 0.3231(13) 0.838(7) 0.026(15) Uiso 1 1 d D . . . .
H16B H 0.397(3) 0.3436(18) 0.970(4) 0.017(13) Uiso 1 1 d D . . . .
H31B H 0.389(3) 0.0826(12) 0.155(9) 0.04(2) Uiso 1 1 d D . . . .
H15B H 0.384(4) 0.4171(19) 0.868(9) 0.06(2) Uiso 1 1 d D . . . .
H32A H 0.362(3) 0.1796(15) 0.135(8) 0.05(2) Uiso 1 1 d D . . . .
H32B H 0.418(4) 0.149(3) 0.024(7) 0.06(3) Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 '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
N1 Ag1 N3 102.23(13) . . ?
N1 Ag1 C13 113.44(17) . . ?
N1 Ag1 C14 148.00(16) . . ?
N3 Ag1 C13 144.06(18) . . ?
N3 Ag1 C14 109.40(17) . . ?
C14 Ag1 C13 34.69(19) . . ?
N2 Ag2 C15 113.14(18) . . ?
N2 Ag2 C16 147.35(17) . . ?
N4 Ag2 N2 101.25(13) . . ?
N4 Ag2 C15 144.88(19) . . ?
N4 Ag2 C16 111.36(17) . . ?
C16 Ag2 C15 34.3(2) . . ?
N2 N1 Ag1 119.0(3) . . ?
C1 N1 Ag1 133.3(3) . . ?
C1 N1 N2 107.7(4) . . ?
N1 N2 Ag2 118.3(3) . . ?
C3 N2 Ag2 133.2(3) . . ?
C3 N2 N1 108.5(4) . . ?
N4 N3 Ag1 118.6(2) . . ?
C7 N3 Ag1 133.2(3) . . ?
C7 N3 N4 108.1(3) . . ?
N3 N4 Ag2 118.6(2) . . ?
C9 N4 Ag2 133.3(3) . . ?
C9 N4 N3 107.8(3) . . ?
N1 C1 C2 110.5(4) . . ?
N1 C1 C4 120.0(4) . . ?
C2 C1 C4 129.5(4) . . ?
C1 C2 C5 128.8(4) . . ?
C3 C2 C1 103.3(4) . . ?
C3 C2 C5 127.9(4) . . ?
N2 C3 C2 110.0(4) . . ?
N2 C3 C6 120.6(4) . . ?
C2 C3 C6 129.4(4) . . ?
F1 C4 C1 111.7(4) . . ?
F2 C4 F1 106.3(4) . . ?
F2 C4 C1 112.4(4) . . ?
F3 C4 F1 106.4(4) . . ?
F3 C4 F2 107.4(4) . . ?
F3 C4 C1 112.3(4) . . ?
F4 C5 C2 111.9(4) . . ?
F5 C5 F4 106.0(5) . . ?
F5 C5 C2 112.9(4) . . ?
F6 C5 F4 106.9(4) . . ?
F6 C5 F5 107.1(5) . . ?
F6 C5 C2 111.7(4) . . ?
F7 C6 F8 107.1(4) . . ?
F7 C6 F9 106.8(4) . . ?
F7 C6 C3 112.1(4) . . ?
F8 C6 F9 106.0(4) . . ?
F8 C6 C3 112.6(4) . . ?
F9 C6 C3 111.9(4) . . ?
N3 C7 C8 110.3(4) . . ?
N3 C7 C10 120.1(4) . . ?
C8 C7 C10 129.5(4) . . ?
C7 C8 C11 127.7(4) . . ?
C9 C8 C7 103.6(4) . . ?
C9 C8 C11 128.7(4) . . ?
N4 C9 C8 110.2(3) . . ?
N4 C9 C12 119.6(4) . . ?
C8 C9 C12 130.2(4) . . ?
F10 C10 F11 106.8(4) . . ?
F10 C10 C7 112.3(4) . . ?
F11 C10 C7 111.3(4) . . ?
F12 C10 F10 107.0(4) . . ?
F12 C10 F11 106.5(4) . . ?
F12 C10 C7 112.7(4) . . ?
F13 C11 F15 106.4(5) . . ?
F13 C11 C8 111.2(4) . . ?
F14 C11 F13 106.4(4) . . ?
F14 C11 F15 106.9(4) . . ?
F14 C11 C8 114.0(5) . . ?
F15 C11 C8 111.4(4) . . ?
F16 C12 C9 112.4(4) . . ?
F17 C12 F16 107.4(4) . . ?
F17 C12 F18 107.1(4) . . ?
F17 C12 C9 112.0(4) . . ?
F18 C12 F16 105.6(4) . . ?
F18 C12 C9 111.9(4) . . ?
Ag1 C13 H13A 103(3) . . ?
Ag1 C13 H13B 103(4) . . ?
C14 C13 Ag1 72.1(3) . . ?
C14 C13 H13A 117(3) . . ?
C14 C13 H13B 122(5) . . ?
H13A C13 H13B 120(5) . . ?
Ag1 C14 H14A 101(4) . . ?
Ag1 C14 H14B 95(4) . . ?
C13 C14 Ag1 73.2(3) . . ?
C13 C14 H14A 114(4) . . ?
C13 C14 H14B 119(4) . . ?
H14A C14 H14B 127(6) . . ?
Ag2 C15 H15A 104(5) . . ?
Ag2 C15 H15B 100(5) . . ?
C16 C15 Ag2 72.6(3) . . ?
C16 C15 H15A 119(4) . . ?
C16 C15 H15B 120(5) . . ?
H15A C15 H15B 121(7) . . ?
Ag2 C16 H16A 99(4) . . ?
Ag2 C16 H16B 101(3) . . ?
C15 C16 Ag2 73.1(3) . . ?
C15 C16 H16A 122(4) . . ?
C15 C16 H16B 123(3) . . ?
H16A C16 H16B 115(5) . . ?
N5 Ag3 N7 101.50(14) . . ?
N5 Ag3 C29 112.46(17) . . ?
N5 Ag3 C30 146.45(17) . . ?
N7 Ag3 C29 145.57(19) . . ?
N7 Ag3 C30 111.60(18) . . ?
C30 Ag3 C29 34.1(2) . . ?
N6 Ag4 C31 109.83(18) . . ?
N6 Ag4 C32 143.63(17) . . ?
N8 Ag4 N6 103.16(14) . . ?
N8 Ag4 C31 146.0(2) . . ?
N8 Ag4 C32 112.75(19) . . ?
C32 Ag4 C31 33.8(2) . . ?
N6 N5 Ag3 117.7(3) . . ?
C17 N5 Ag3 134.1(3) . . ?
C17 N5 N6 108.2(3) . . ?
N5 N6 Ag4 117.6(3) . . ?
C19 N6 Ag4 134.8(3) . . ?
C19 N6 N5 107.5(3) . . ?
N8 N7 Ag3 118.4(2) . . ?
C23 N7 Ag3 132.9(3) . . ?
C23 N7 N8 108.5(3) . . ?
N7 N8 Ag4 116.8(2) . . ?
C25 N8 Ag4 135.7(3) . . ?
C25 N8 N7 107.6(3) . . ?
N5 C17 C18 110.5(4) . . ?
N5 C17 C20 119.8(4) . . ?
C18 C17 C20 129.7(4) . . ?
C17 C18 C19 102.7(4) . . ?
C17 C18 C21 128.3(4) . . ?
C19 C18 C21 129.1(4) . . ?
N6 C19 C18 111.0(4) . . ?
N6 C19 C22 119.8(4) . . ?
C18 C19 C22 129.2(4) . . ?
F19 C20 F21 106.5(4) . . ?
F19 C20 C17 111.7(4) . . ?
F20 C20 F19 106.6(4) . . ?
F20 C20 F21 107.2(4) . . ?
F20 C20 C17 112.8(4) . . ?
F21 C20 C17 111.7(4) . . ?
F22 C21 F23 105.4(5) . . ?
F22 C21 F24 107.1(5) . . ?
F22 C21 C18 112.8(4) . . ?
F23 C21 C18 113.1(4) . . ?
F24 C21 F23 105.4(5) . . ?
F24 C21 C18 112.4(4) . . ?
F25 C22 C19 111.3(4) . . ?
F26 C22 F25 106.4(4) . . ?
F26 C22 C19 112.4(4) . . ?
F27 C22 F25 106.4(4) . . ?
F27 C22 F26 106.9(4) . . ?
F27 C22 C19 113.0(4) . . ?
N7 C23 C24 110.3(3) . . ?
N7 C23 C26 119.7(3) . . ?
C24 C23 C26 130.0(4) . . ?
C23 C24 C27 128.1(4) . . ?
C25 C24 C23 103.1(3) . . ?
C25 C24 C27 128.9(4) . . ?
N8 C25 C24 110.5(3) . . ?
N8 C25 C28 120.2(4) . . ?
C24 C25 C28 129.2(4) . . ?
F28 C26 F29 106.9(4) . . ?
F28 C26 F30 107.3(4) . . ?
F28 C26 C23 111.6(4) . . ?
F29 C26 C23 112.4(4) . . ?
F30 C26 F29 106.9(4) . . ?
F30 C26 C23 111.6(4) . . ?
F31 C27 F33 106.6(4) . . ?
F31 C27 C24 112.3(4) . . ?
F32 C27 F31 106.1(4) . . ?
F32 C27 F33 106.8(4) . . ?
F32 C27 C24 112.7(4) . . ?
F33 C27 C24 111.9(4) . . ?
F34 C28 F36 106.8(4) . . ?
F34 C28 C25 111.6(4) . . ?
F35 C28 F34 106.9(4) . . ?
F35 C28 F36 107.3(4) . . ?
F35 C28 C25 111.7(4) . . ?
F36 C28 C25 112.2(4) . . ?
Ag3 C29 H29A 102(4) . . ?
Ag3 C29 H29B 106(4) . . ?
C30 C29 Ag3 72.4(3) . . ?
C30 C29 H29A 123(4) . . ?
C30 C29 H29B 123(4) . . ?
H29A C29 H29B 113(5) . . ?
Ag3 C30 H30A 99(4) . . ?
Ag3 C30 H30B 101(4) . . ?
C29 C30 Ag3 73.5(3) . . ?
C29 C30 H30A 117(4) . . ?
C29 C30 H30B 124(4) . . ?
H30A C30 H30B 119(6) . . ?
Ag4 C31 H31A 111(3) . . ?
Ag4 C31 H31B 104(4) . . ?
C32 C31 Ag4 72.3(3) . . ?
C32 C31 H31A 124(3) . . ?
C32 C31 H31B 130(5) . . ?
H31A C31 H31B 104(5) . . ?
Ag4 C32 H32A 101(5) . . ?
Ag4 C32 H32B 98(5) . . ?
C31 C32 Ag4 73.9(3) . . ?
C31 C32 H32A 122(5) . . ?
C31 C32 H32B 113(5) . . ?
H32A C32 H32B 125(7) . . ?
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 N1 2.223(4) . ?
Ag1 N3 2.231(3) . ?
Ag1 C13 2.287(5) . ?
Ag1 C14 2.272(5) . ?
Ag2 N2 2.242(4) . ?
Ag2 N4 2.235(3) . ?
Ag2 C15 2.287(5) . ?
Ag2 C16 2.281(5) . ?
F1 C4 1.332(6) . ?
F2 C4 1.327(6) . ?
F3 C4 1.320(6) . ?
F4 C5 1.334(6) . ?
F5 C5 1.331(7) . ?
F6 C5 1.330(6) . ?
F7 C6 1.332(6) . ?
F8 C6 1.338(5) . ?
F9 C6 1.342(6) . ?
F10 C10 1.334(5) . ?
F11 C10 1.336(5) . ?
F12 C10 1.332(5) . ?
F13 C11 1.334(6) . ?
F14 C11 1.321(7) . ?
F15 C11 1.338(7) . ?
F16 C12 1.332(7) . ?
F17 C12 1.319(6) . ?
F18 C12 1.330(6) . ?
N1 N2 1.353(5) . ?
N1 C1 1.335(6) . ?
N2 C3 1.336(6) . ?
N3 N4 1.355(4) . ?
N3 C7 1.334(5) . ?
N4 C9 1.340(5) . ?
C1 C2 1.393(6) . ?
C1 C4 1.496(6) . ?
C2 C3 1.390(6) . ?
C2 C5 1.490(7) . ?
C3 C6 1.485(6) . ?
C7 C8 1.387(6) . ?
C7 C10 1.494(6) . ?
C8 C9 1.387(6) . ?
C8 C11 1.492(6) . ?
C9 C12 1.494(6) . ?
C13 C14 1.359(7) . ?
C13 H13A 0.95(2) . ?
C13 H13B 0.95(2) . ?
C14 H14A 0.94(2) . ?
C14 H14B 0.94(2) . ?
C15 C16 1.349(8) . ?
C15 H15A 0.94(2) . ?
C15 H15B 0.95(2) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.94(2) . ?
Ag3 N5 2.215(4) . ?
Ag3 N7 2.224(3) . ?
Ag3 C29 2.276(5) . ?
Ag3 C30 2.264(5) . ?
Ag4 N6 2.241(4) . ?
Ag4 N8 2.240(3) . ?
Ag4 C31 2.305(5) . ?
Ag4 C32 2.284(5) . ?
F19 C20 1.338(6) . ?
F20 C20 1.330(6) . ?
F21 C20 1.341(6) . ?
F22 C21 1.332(6) . ?
F23 C21 1.350(7) . ?
F24 C21 1.337(6) . ?
F25 C22 1.340(6) . ?
F26 C22 1.339(5) . ?
F27 C22 1.327(6) . ?
F28 C26 1.323(6) . ?
F29 C26 1.339(6) . ?
F30 C26 1.329(5) . ?
F31 C27 1.326(5) . ?
F32 C27 1.325(6) . ?
F33 C27 1.329(6) . ?
F34 C28 1.335(6) . ?
F35 C28 1.327(5) . ?
F36 C28 1.335(6) . ?
N5 N6 1.354(5) . ?
N5 C17 1.342(6) . ?
N6 C19 1.337(5) . ?
N7 N8 1.350(4) . ?
N7 C23 1.336(5) . ?
N8 C25 1.345(5) . ?
C17 C18 1.391(6) . ?
C17 C20 1.495(6) . ?
C18 C19 1.396(6) . ?
C18 C21 1.467(7) . ?
C19 C22 1.498(6) . ?
C23 C24 1.393(5) . ?
C23 C26 1.492(5) . ?
C24 C25 1.392(6) . ?
C24 C27 1.492(6) . ?
C25 C28 1.499(6) . ?
C29 C30 1.331(8) . ?
C29 H29A 0.95(2) . ?
C29 H29B 0.95(2) . ?
C30 H30A 0.94(2) . ?
C30 H30B 0.94(2) . ?
C31 C32 1.335(8) . ?
C31 H31A 0.93(2) . ?
C31 H31B 0.94(2) . ?
C32 H32A 0.95(2) . ?
C32 H32B 0.94(2) . ?
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
Ag1 N1 N2 Ag2 0.8(4) . . . . ?
Ag1 N1 N2 C3 -178.2(3) . . . . ?
Ag1 N1 C1 C2 177.9(3) . . . . ?
Ag1 N1 C1 C4 -2.2(6) . . . . ?
Ag1 N3 N4 Ag2 -2.1(5) . . . . ?
Ag1 N3 N4 C9 -177.0(3) . . . . ?
Ag1 N3 C7 C8 175.3(3) . . . . ?
Ag1 N3 C7 C10 -7.7(7) . . . . ?
Ag2 N2 C3 C2 -178.7(3) . . . . ?
Ag2 N2 C3 C6 0.1(6) . . . . ?
Ag2 N4 C9 C8 -172.4(3) . . . . ?
Ag2 N4 C9 C12 9.3(7) . . . . ?
N1 N2 C3 C2 0.1(5) . . . . ?
N1 N2 C3 C6 178.9(4) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
N1 C1 C2 C5 -179.7(5) . . . . ?
N1 C1 C4 F1 23.5(6) . . . . ?
N1 C1 C4 F2 -95.8(5) . . . . ?
N1 C1 C4 F3 143.0(4) . . . . ?
N2 N1 C1 C2 0.4(5) . . . . ?
N2 N1 C1 C4 -179.7(4) . . . . ?
N2 C3 C6 F7 -130.8(4) . . . . ?
N2 C3 C6 F8 108.3(5) . . . . ?
N2 C3 C6 F9 -11.0(6) . . . . ?
N3 N4 C9 C8 1.5(5) . . . . ?
N3 N4 C9 C12 -176.8(4) . . . . ?
N3 C7 C8 C9 0.9(5) . . . . ?
N3 C7 C8 C11 -177.4(5) . . . . ?
N3 C7 C10 F10 -24.5(6) . . . . ?
N3 C7 C10 F11 -144.1(4) . . . . ?
N3 C7 C10 F12 96.4(5) . . . . ?
N4 N3 C7 C8 0.0(5) . . . . ?
N4 N3 C7 C10 177.0(4) . . . . ?
N4 C9 C12 F16 -100.4(5) . . . . ?
N4 C9 C12 F17 138.6(5) . . . . ?
N4 C9 C12 F18 18.3(7) . . . . ?
C1 N1 N2 Ag2 178.7(3) . . . . ?
C1 N1 N2 C3 -0.3(4) . . . . ?
C1 C2 C3 N2 0.1(5) . . . . ?
C1 C2 C3 C6 -178.5(4) . . . . ?
C1 C2 C5 F4 -33.8(7) . . . . ?
C1 C2 C5 F5 85.6(6) . . . . ?
C1 C2 C5 F6 -153.6(5) . . . . ?
C2 C1 C4 F1 -156.6(5) . . . . ?
C2 C1 C4 F2 84.1(6) . . . . ?
C2 C1 C4 F3 -37.1(7) . . . . ?
C2 C3 C6 F7 47.7(6) . . . . ?
C2 C3 C6 F8 -73.1(6) . . . . ?
C2 C3 C6 F9 167.6(4) . . . . ?
C3 C2 C5 F4 147.0(5) . . . . ?
C3 C2 C5 F5 -93.6(6) . . . . ?
C3 C2 C5 F6 27.2(7) . . . . ?
C4 C1 C2 C3 179.8(4) . . . . ?
C4 C1 C2 C5 0.4(8) . . . . ?
C5 C2 C3 N2 179.5(5) . . . . ?
C5 C2 C3 C6 0.8(8) . . . . ?
C7 N3 N4 Ag2 174.0(3) . . . . ?
C7 N3 N4 C9 -0.9(5) . . . . ?
C7 C8 C9 N4 -1.4(5) . . . . ?
C7 C8 C9 C12 176.6(5) . . . . ?
C7 C8 C11 F13 35.2(8) . . . . ?
C7 C8 C11 F14 -85.1(6) . . . . ?
C7 C8 C11 F15 153.8(5) . . . . ?
C8 C7 C10 F10 151.9(5) . . . . ?
C8 C7 C10 F11 32.3(7) . . . . ?
C8 C7 C10 F12 -87.2(6) . . . . ?
C8 C9 C12 F16 81.7(7) . . . . ?
C8 C9 C12 F17 -39.3(8) . . . . ?
C8 C9 C12 F18 -159.6(5) . . . . ?
C9 C8 C11 F13 -142.7(5) . . . . ?
C9 C8 C11 F14 97.0(6) . . . . ?
C9 C8 C11 F15 -24.1(8) . . . . ?
C10 C7 C8 C9 -175.8(4) . . . . ?
C10 C7 C8 C11 5.9(8) . . . . ?
C11 C8 C9 N4 176.8(5) . . . . ?
C11 C8 C9 C12 -5.1(9) . . . . ?
Ag3 N5 N6 Ag4 -0.6(4) . . . . ?
Ag3 N5 N6 C19 179.2(3) . . . . ?
Ag3 N5 C17 C18 -178.7(3) . . . . ?
Ag3 N5 C17 C20 0.2(6) . . . . ?
Ag3 N7 N8 Ag4 7.1(5) . . . . ?
Ag3 N7 N8 C25 -174.0(3) . . . . ?
Ag3 N7 C23 C24 172.9(4) . . . . ?
Ag3 N7 C23 C26 -6.6(8) . . . . ?
Ag4 N6 C19 C18 179.5(3) . . . . ?
Ag4 N6 C19 C22 0.7(6) . . . . ?
Ag4 N8 C25 C24 177.9(4) . . . . ?
Ag4 N8 C25 C28 -1.8(7) . . . . ?
N5 N6 C19 C18 -0.2(5) . . . . ?
N5 N6 C19 C22 -179.0(4) . . . . ?
N5 C17 C18 C19 -0.8(5) . . . . ?
N5 C17 C18 C21 179.9(5) . . . . ?
N5 C17 C20 F19 21.6(6) . . . . ?
N5 C17 C20 F20 -98.5(5) . . . . ?
N5 C17 C20 F21 140.8(4) . . . . ?
N6 N5 C17 C18 0.7(5) . . . . ?
N6 N5 C17 C20 179.6(4) . . . . ?
N6 C19 C22 F25 -132.3(4) . . . . ?
N6 C19 C22 F26 108.5(5) . . . . ?
N6 C19 C22 F27 -12.6(6) . . . . ?
N7 N8 C25 C24 -0.7(6) . . . . ?
N7 N8 C25 C28 179.6(4) . . . . ?
N7 C23 C24 C25 0.8(6) . . . . ?
N7 C23 C24 C27 -179.3(5) . . . . ?
N7 C23 C26 F28 -28.3(7) . . . . ?
N7 C23 C26 F29 91.8(6) . . . . ?
N7 C23 C26 F30 -148.2(5) . . . . ?
N8 N7 C23 C24 -1.3(6) . . . . ?
N8 N7 C23 C26 179.1(5) . . . . ?
N8 C25 C28 F34 132.3(5) . . . . ?
N8 C25 C28 F35 12.7(7) . . . . ?
N8 C25 C28 F36 -107.8(5) . . . . ?
C17 N5 N6 Ag4 179.9(3) . . . . ?
C17 N5 N6 C19 -0.3(4) . . . . ?
C17 C18 C19 N6 0.6(5) . . . . ?
C17 C18 C19 C22 179.2(4) . . . . ?
C17 C18 C21 F22 -33.6(7) . . . . ?
C17 C18 C21 F23 85.9(6) . . . . ?
C17 C18 C21 F24 -154.8(5) . . . . ?
C18 C17 C20 F19 -159.8(5) . . . . ?
C18 C17 C20 F20 80.2(6) . . . . ?
C18 C17 C20 F21 -40.6(7) . . . . ?
C18 C19 C22 F25 49.1(6) . . . . ?
C18 C19 C22 F26 -70.1(6) . . . . ?
C18 C19 C22 F27 168.8(4) . . . . ?
C19 C18 C21 F22 147.3(5) . . . . ?
C19 C18 C21 F23 -93.2(6) . . . . ?
C19 C18 C21 F24 26.1(8) . . . . ?
C20 C17 C18 C19 -179.5(5) . . . . ?
C20 C17 C18 C21 1.2(8) . . . . ?
C21 C18 C19 N6 179.9(5) . . . . ?
C21 C18 C19 C22 -1.5(8) . . . . ?
C23 N7 N8 Ag4 -177.7(4) . . . . ?
C23 N7 N8 C25 1.3(6) . . . . ?
C23 C24 C25 N8 -0.1(5) . . . . ?
C23 C24 C25 C28 179.6(5) . . . . ?
C23 C24 C27 F31 38.3(7) . . . . ?
C23 C24 C27 F32 -81.5(6) . . . . ?
C23 C24 C27 F33 158.1(5) . . . . ?
C24 C23 C26 F28 152.3(5) . . . . ?
C24 C23 C26 F29 -87.7(7) . . . . ?
C24 C23 C26 F30 32.3(8) . . . . ?
C24 C25 C28 F34 -47.2(7) . . . . ?
C24 C25 C28 F35 -166.8(5) . . . . ?
C24 C25 C28 F36 72.6(6) . . . . ?
C25 C24 C27 F31 -141.9(5) . . . . ?
C25 C24 C27 F32 98.3(6) . . . . ?
C25 C24 C27 F33 -22.1(7) . . . . ?
C26 C23 C24 C25 -179.7(5) . . . . ?
C26 C23 C24 C27 0.2(9) . . . . ?
C27 C24 C25 N8 -179.9(5) . . . . ?
C27 C24 C25 C28 -0.3(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)
