# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_rad629_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2256899'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2022-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag3 C18 F27 N6, C H2 Cl2'
_chemical_formula_sum            'C19 H2 Ag3 Cl2 F27 N6'
_chemical_formula_weight         1221.78
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4750(8)
_cell_length_b                   10.5097(9)
_cell_length_c                   18.0959(16)
_cell_angle_alpha                95.547(2)
_cell_angle_beta                 98.944(2)
_cell_angle_gamma                116.476(2)
_cell_volume                     1565.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.78
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    2.219
_exptl_absorpt_correction_T_max  0.3462
_exptl_absorpt_correction_T_min  0.2510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0765 before and 0.0454 after correction. The Ratio of minimum to maximum transmission is 0.7250. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21034
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8994
_reflns_number_total             9480
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0160(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.117
_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)+(0.0326P)²+1.0381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0636
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72079(2) 0.60670(2) 0.80921(2) 0.01702(4) Uani 1 1 d . . . . .
Ag2 Ag 0.61158(2) 0.74713(2) 0.66052(2) 0.01784(4) Uani 1 1 d . . . . .
Ag3 Ag 0.42179(2) 0.36466(2) 0.65736(2) 0.01715(4) Uani 1 1 d . . . . .
F1 F 0.96653(15) 0.78762(13) 0.94607(7) 0.0279(3) Uani 1 1 d . . . . .
F2 F 1.18516(17) 0.86257(17) 0.90416(8) 0.0338(3) Uani 1 1 d . . . . .
F3 F 1.14744(16) 1.01067(13) 0.97887(7) 0.0278(3) Uani 1 1 d . . . . .
F4 F 1.31475(14) 1.19180(13) 0.89207(8) 0.0267(2) Uani 1 1 d . . . . .
F5 F 1.15663(16) 1.27874(13) 0.91660(7) 0.0282(3) Uani 1 1 d . . . . .
F6 F 1.22975(15) 1.28948(13) 0.80961(7) 0.0275(2) Uani 1 1 d . . . . .
F7 F 0.91811(18) 1.24353(14) 0.74502(8) 0.0322(3) Uani 1 1 d . . . . .
F8 F 1.02654(17) 1.16610(15) 0.66761(7) 0.0311(3) Uani 1 1 d . . . . .
F9 F 0.76904(18) 1.05647(16) 0.65603(9) 0.0410(4) Uani 1 1 d . . . . .
F10 F 0.54261(16) 0.86518(14) 0.53294(8) 0.0321(3) Uani 1 1 d . . . . .
F11 F 0.29664(16) 0.82545(14) 0.50547(7) 0.0287(2) Uani 1 1 d . . . . .
F12 F 0.40190(18) 0.77362(15) 0.41767(7) 0.0305(3) Uani 1 1 d . . . . .
F13 F 0.06880(19) 0.58089(17) 0.39048(8) 0.0401(3) Uani 1 1 d . . . . .
F14 F 0.1416(2) 0.4409(2) 0.33159(7) 0.0434(4) Uani 1 1 d . . . . .
F15 F -0.04837(16) 0.35399(17) 0.39178(8) 0.0393(3) Uani 1 1 d . . . . .
F16 F 0.09885(17) 0.17557(14) 0.41355(7) 0.0313(3) Uani 1 1 d . . . . .
F17 F -0.01775(16) 0.18193(15) 0.50543(8) 0.0316(3) Uani 1 1 d . . . . .
F18 F 0.19871(18) 0.16153(14) 0.52611(9) 0.0370(3) Uani 1 1 d . . . . .
F19 F 0.27928(17) 0.05125(14) 0.64538(8) 0.0327(3) Uani 1 1 d . . . . .
F20 F 0.24872(16) -0.07184(14) 0.73562(8) 0.0326(3) Uani 1 1 d . . . . .
F21 F 0.42123(16) -0.05778(13) 0.66814(7) 0.0289(3) Uani 1 1 d . . . . .
F22 F 0.5249(2) -0.08165(13) 0.81222(8) 0.0386(3) Uani 1 1 d . . . . .
F23 F 0.53200(17) 0.02282(15) 0.92248(8) 0.0310(3) Uani 1 1 d . . . . .
F24 F 0.75139(15) 0.07460(14) 0.88465(7) 0.0261(2) Uani 1 1 d . . . . .
F25 F 0.78018(19) 0.31090(14) 0.97923(7) 0.0366(3) Uani 1 1 d . . . . .
F26 F 0.94220(16) 0.4418(2) 0.91377(9) 0.0488(5) Uani 1 1 d . . . . .
F27 F 0.78010(18) 0.50530(13) 0.95585(7) 0.0314(3) Uani 1 1 d . . . . .
N1 N 0.85820(17) 0.82869(15) 0.80627(8) 0.0153(2) Uani 1 1 d . . . . .
N2 N 0.81559(18) 0.88709(16) 0.74860(8) 0.0163(3) Uani 1 1 d . . . . .
N3 N 0.41943(18) 0.59864(17) 0.56899(8) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.34780(18) 0.45351(16) 0.56803(8) 0.0169(3) Uani 1 1 d . . . . .
N5 N 0.51155(17) 0.28303(15) 0.74512(8) 0.0156(2) Uani 1 1 d . . . . .
N6 N 0.62528(17) 0.38139(15) 0.80548(8) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.99379(19) 0.93285(17) 0.85327(9) 0.0143(3) Uani 1 1 d . . . . .
C2 C 1.04291(19) 1.06227(17) 0.82636(9) 0.0143(3) Uani 1 1 d . . . . .
C3 C 0.9253(2) 1.02720(18) 0.76018(9) 0.0159(3) Uani 1 1 d . . . . .
C4 C 1.0734(2) 0.89881(18) 0.92098(10) 0.0174(3) Uani 1 1 d . . . . .
C5 C 1.1854(2) 1.20521(18) 0.86165(10) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.9098(2) 1.1232(2) 0.70683(11) 0.0225(3) Uani 1 1 d . . . . .
C7 C 0.3412(2) 0.6218(2) 0.50752(10) 0.0175(3) Uani 1 1 d . . . . .
C8 C 0.2153(2) 0.4910(2) 0.46557(9) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.2260(2) 0.38848(19) 0.50598(9) 0.0171(3) Uani 1 1 d . . . . .
C10 C 0.3952(2) 0.7723(2) 0.49124(10) 0.0204(3) Uani 1 1 d . . . . .
C11 C 0.0944(2) 0.4668(2) 0.39493(10) 0.0235(3) Uani 1 1 d . . . . .
C12 C 0.1255(2) 0.2263(2) 0.48801(10) 0.0200(3) Uani 1 1 d . . . . .
C13 C 0.48460(19) 0.15071(17) 0.75685(9) 0.0144(3) Uani 1 1 d . . . . .
C14 C 0.58245(19) 0.16126(17) 0.82552(9) 0.0141(3) Uani 1 1 d . . . . .
C15 C 0.66794(19) 0.30931(17) 0.85375(9) 0.0144(3) Uani 1 1 d . . . . .
C16 C 0.3581(2) 0.01774(19) 0.70111(10) 0.0196(3) Uani 1 1 d . . . . .
C17 C 0.5967(2) 0.04474(19) 0.86176(10) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.7935(2) 0.39178(19) 0.92585(10) 0.0182(3) Uani 1 1 d . . . . .
Cl1 Cl 0.50001(8) 0.64152(8) 0.91424(3) 0.03900(13) Uani 1 1 d . . . . .
Cl2 Cl 0.33031(7) 0.58559(5) 0.75539(3) 0.02990(10) Uani 1 1 d . . . . .
C19 C 0.3236(3) 0.6179(2) 0.85326(13) 0.0274(4) Uani 1 1 d . . . . .
H19A H 0.310158 0.705586 0.864024 0.033 Uiso 1 1 calc R . . . .
H19B H 0.228843 0.535125 0.863243 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1162(14) . ?
Ag1 N6 2.1142(14) . ?
Ag2 N2 2.1199(15) . ?
Ag2 N3 2.1267(15) . ?
Ag3 N4 2.1212(15) . ?
Ag3 N5 2.1156(14) . ?
F1 C4 1.337(2) . ?
F2 C4 1.340(2) . ?
F3 C4 1.330(2) . ?
F4 C5 1.336(2) . ?
F5 C5 1.3356(19) . ?
F6 C5 1.342(2) . ?
F7 C6 1.344(2) . ?
F8 C6 1.339(2) . ?
F9 C6 1.333(2) . ?
F10 C10 1.337(2) . ?
F11 C10 1.328(2) . ?
F12 C10 1.344(2) . ?
F13 C11 1.332(2) . ?
F14 C11 1.340(2) . ?
F15 C11 1.331(2) . ?
F16 C12 1.341(2) . ?
F17 C12 1.325(2) . ?
F18 C12 1.335(2) . ?
F19 C16 1.329(2) . ?
F20 C16 1.340(2) . ?
F21 C16 1.337(2) . ?
F22 C17 1.344(2) . ?
F23 C17 1.330(2) . ?
F24 C17 1.340(2) . ?
F25 C18 1.331(2) . ?
F26 C18 1.329(2) . ?
F27 C18 1.329(2) . ?
N1 N2 1.3574(19) . ?
N1 C1 1.341(2) . ?
N2 C3 1.342(2) . ?
N3 N4 1.362(2) . ?
N3 C7 1.343(2) . ?
N4 C9 1.344(2) . ?
N5 N6 1.3584(19) . ?
N5 C13 1.342(2) . ?
N6 C15 1.338(2) . ?
C1 C2 1.392(2) . ?
C1 C4 1.496(2) . ?
C2 C3 1.395(2) . ?
C2 C5 1.492(2) . ?
C3 C6 1.500(2) . ?
C7 C8 1.394(2) . ?
C7 C10 1.505(3) . ?
C8 C9 1.390(2) . ?
C8 C11 1.494(2) . ?
C9 C12 1.505(3) . ?
C13 C14 1.393(2) . ?
C13 C16 1.505(2) . ?
C14 C15 1.390(2) . ?
C14 C17 1.491(2) . ?
C15 C18 1.500(2) . ?
Cl1 C19 1.754(2) . ?
Cl2 C19 1.787(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
N6 Ag1 N1 167.87(6) . . ?
N2 Ag2 N3 174.98(6) . . ?
N5 Ag3 N4 176.13(6) . . ?
N2 N1 Ag1 120.82(11) . . ?
C1 N1 Ag1 131.01(11) . . ?
C1 N1 N2 108.15(13) . . ?
N1 N2 Ag2 117.70(10) . . ?
C3 N2 Ag2 134.15(12) . . ?
C3 N2 N1 108.04(14) . . ?
N4 N3 Ag2 121.37(11) . . ?
C7 N3 Ag2 130.62(13) . . ?
C7 N3 N4 107.91(14) . . ?
N3 N4 Ag3 121.83(11) . . ?
C9 N4 Ag3 130.08(12) . . ?
C9 N4 N3 108.00(14) . . ?
N6 N5 Ag3 117.03(10) . . ?
C13 N5 Ag3 135.02(11) . . ?
C13 N5 N6 107.95(13) . . ?
N5 N6 Ag1 121.96(11) . . ?
C15 N6 Ag1 129.82(11) . . ?
C15 N6 N5 108.00(13) . . ?
N1 C1 C2 110.12(15) . . ?
N1 C1 C4 120.29(15) . . ?
C2 C1 C4 129.52(15) . . ?
C1 C2 C3 103.64(14) . . ?
C1 C2 C5 127.81(15) . . ?
C3 C2 C5 128.54(15) . . ?
N2 C3 C2 110.06(14) . . ?
N2 C3 C6 121.05(15) . . ?
C2 C3 C6 128.88(15) . . ?
F1 C4 F2 107.07(15) . . ?
F1 C4 C1 111.58(14) . . ?
F2 C4 C1 111.29(15) . . ?
F3 C4 F1 107.33(15) . . ?
F3 C4 F2 107.16(15) . . ?
F3 C4 C1 112.13(14) . . ?
F4 C5 F5 107.24(15) . . ?
F4 C5 F6 106.28(14) . . ?
F4 C5 C2 112.11(14) . . ?
F5 C5 F6 106.98(14) . . ?
F5 C5 C2 112.78(14) . . ?
F6 C5 C2 111.07(14) . . ?
F7 C6 C3 111.00(16) . . ?
F8 C6 F7 107.02(15) . . ?
F8 C6 C3 112.56(16) . . ?
F9 C6 F7 107.46(17) . . ?
F9 C6 F8 107.02(17) . . ?
F9 C6 C3 111.49(15) . . ?
N3 C7 C8 110.16(16) . . ?
N3 C7 C10 120.71(16) . . ?
C8 C7 C10 129.11(16) . . ?
C7 C8 C11 128.21(17) . . ?
C9 C8 C7 103.73(15) . . ?
C9 C8 C11 128.04(17) . . ?
N4 C9 C8 110.20(16) . . ?
N4 C9 C12 120.64(16) . . ?
C8 C9 C12 129.16(15) . . ?
F10 C10 F12 107.25(16) . . ?
F10 C10 C7 111.73(15) . . ?
F11 C10 F10 106.96(16) . . ?
F11 C10 F12 107.24(15) . . ?
F11 C10 C7 112.78(15) . . ?
F12 C10 C7 110.59(15) . . ?
F13 C11 F14 106.87(17) . . ?
F13 C11 C8 111.95(16) . . ?
F14 C11 C8 112.21(16) . . ?
F15 C11 F13 106.89(17) . . ?
F15 C11 F14 106.77(17) . . ?
F15 C11 C8 111.79(16) . . ?
F16 C12 C9 110.84(15) . . ?
F17 C12 F16 107.16(15) . . ?
F17 C12 F18 106.77(17) . . ?
F17 C12 C9 112.75(15) . . ?
F18 C12 F16 107.33(16) . . ?
F18 C12 C9 111.70(15) . . ?
N5 C13 C14 110.14(14) . . ?
N5 C13 C16 120.52(15) . . ?
C14 C13 C16 129.29(15) . . ?
C13 C14 C17 129.58(15) . . ?
C15 C14 C13 103.53(14) . . ?
C15 C14 C17 126.89(15) . . ?
N6 C15 C14 110.38(14) . . ?
N6 C15 C18 119.51(15) . . ?
C14 C15 C18 130.11(15) . . ?
F19 C16 F20 107.70(16) . . ?
F19 C16 F21 106.85(15) . . ?
F19 C16 C13 111.58(14) . . ?
F20 C16 C13 111.09(15) . . ?
F21 C16 F20 106.93(15) . . ?
F21 C16 C13 112.41(15) . . ?
F22 C17 C14 111.13(15) . . ?
F23 C17 F22 107.70(16) . . ?
F23 C17 F24 106.77(15) . . ?
F23 C17 C14 113.28(15) . . ?
F24 C17 F22 105.89(16) . . ?
F24 C17 C14 111.66(14) . . ?
F25 C18 C15 111.94(15) . . ?
F26 C18 F25 108.32(17) . . ?
F26 C18 F27 106.97(16) . . ?
F26 C18 C15 111.50(15) . . ?
F27 C18 F25 106.13(15) . . ?
F27 C18 C15 111.68(15) . . ?
Cl1 C19 Cl2 111.67(11) . . ?
Cl1 C19 H19A 109.3 . . ?
Cl1 C19 H19B 109.3 . . ?
Cl2 C19 H19A 109.3 . . ?
Cl2 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ag-Br_C2H4_dimer
_database_code_depnum_ccdc_archive 'CCDC 2267047'
loop_
_audit_author_name
_audit_author_address
'Peter Stephens'
;Stony Brook University
United States of America
;
_audit_update_record             
;
2023-10-07 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_pd_block_id                     Ag-Br_C2H4_dimer

_pd_phase_name                   Ag-Br_C2H4_dimer

_chemical_name_common            
;
Bis silver 1,3-trifluoromethyl 2-bromo pyraziolate ethylene
;

_chemical_formula_sum            'C14 H8 Ag2 Br2 F12 N4'
_chemical_formula_moiety         'C14 H8 Ag2 Br2 F12 N4'
_chemical_formula_structural     '(Ag (CF3)2 Br C3 N2)2 (C2 H4)2'
_chemical_formula_weight         835.78
_exptl_crystal_colour            white
_exptl_crystal_description       powder

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_symmetry_Int_Tables_number      20

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,-z
4 -x,y,1/2-z
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 1/2-x,1/2+y,1/2-z

_cell_length_a                   14.1527(8)
_cell_length_b                   18.3542(7)
_cell_length_c                   17.8705(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4642.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173 #Kelvin
_exptl_crystal_density_diffrn    2.392

_diffrn_ambient_temperature      173 #K
_cell_measurement_reflns_used    327
_diffrn_reflns_number            327
_diffrn_reflns_av_R_equivalents  0
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      14

# following nonsense inserted to avoid level A alert
_diffrn_measured_fraction_theta_full 1.0


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ag1 Ag 8 0.2512(8) 0.6523(8) 0.3484(8) 1 3.8(4)
Ag2 Ag 8 0.2536(15) 0.8350(11) 0.3475(17) 1 3.8(4)
F1 F 8 0.420(2) 0.5639(12) 0.342(3) 1 6.4(9)
F2 F 8 0.586(2) 0.5892(17) 0.336(3) 1 6.4(9)
F3 F 8 0.509(4) 0.5814(16) 0.4545(11) 1 6.4(9)
F4 F 8 0.605(2) 0.8894(17) 0.373(4) 1 6.4(9)
F5 F 8 0.459(4) 0.9157(14) 0.311(3) 1 6.4(9)
F6 F 8 0.465(4) 0.9115(15) 0.444(3) 1 6.4(9)
F7 F 8 0.144(5) 0.5653(12) 0.2467(16) 1 6.4(9)
F8 F 8 0.0246(19) 0.5919(19) 0.156(4) 1 6.4(9)
F9 F 8 0.186(4) 0.583(2) 0.119(3) 1 6.4(9)
F10 F 8 0.160(4) 0.898(2) 0.102(2) 1 6.4(9)
F11 F 8 0.026(2) 0.9021(18) 0.183(4) 1 6.4(9)
F12 F 8 0.181(4) 0.9229(12) 0.232(3) 1 6.4(9)
N1 N 8 0.3892(11) 0.7056(11) 0.3637(9) 1 6.4(5)
N2 N 8 0.3902(14) 0.7797(11) 0.3633(13) 1 6.4(5)
N3 N 8 0.1808(11) 0.7067(11) 0.2539(11) 1 6.4(5)
N4 N 8 0.1817(14) 0.7808(11) 0.2535(14) 1 6.4(5)
C1 C 8 0.4781(11) 0.6824(13) 0.3738(9) 1 6.4(5)
C2 C 8 0.5388(13) 0.7416(15) 0.3803(12) 1 6.4(5)
C3 C 8 0.4796(15) 0.8016(13) 0.3732(15) 1 6.4(5)
C4 C 8 0.4973(11) 0.6083(14) 0.3764(10) 1 6.4(5)
C5 C 8 0.5008(19) 0.8755(14) 0.375(2) 1 6.4(5)
C6 C 8 0.1343(13) 0.6843(15) 0.1927(11) 1 6.4(5)
C7 C 8 0.1040(16) 0.7439(17) 0.1513(13) 1 6.4(5)
C8 C 8 0.1358(17) 0.8035(15) 0.1922(16) 1 6.4(5)
C9 C 8 0.1228(14) 0.6103(16) 0.1792(11) 1 6.4(5)
C10 C 8 0.126(2) 0.8775(16) 0.178(2) 1 6.4(5)
Br1 Br 8 0.6701(13) 0.7407(19) 0.3951(13) 1 6.4(5)
Br2 Br 8 0.036(2) 0.744(2) 0.0612(14) 1 6.4(5)
C11 C 8 0.2210(17) 0.572(2) 0.4522(18) 1 6.4(5)
H11A H 8 0.2249(16) 0.600(2) 0.4945(16) 1 6.4(5)
H11B H 8 0.2638(19) 0.5341(19) 0.447(2) 1 6.4(5)
C12 C 8 0.1410(16) 0.572(2) 0.4101(18) 1 6.4(5)
H12A H 8 0.1296(19) 0.5348(18) 0.377(2) 1 6.4(5)
H12B H 8 0.0907(15) 0.601(2) 0.4238(17) 1 6.4(5)
C13 C 8 0.146(2) 0.918(2) 0.408(3) 1 6.4(5)
H13A H 8 0.094(2) 0.890(2) 0.422(2) 1 6.4(5)
H13B H 8 0.135(3) 0.9547(19) 0.375(3) 1 6.4(5)
C14 C 8 0.226(2) 0.917(2) 0.451(3) 1 6.4(5)
H14A H 8 0.269(3) 0.954(2) 0.445(3) 1 6.4(5)
H14B H 8 0.229(2) 0.889(3) 0.493(2) 1 6.4(5)

# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ag1 N1 2.201(9) 1_555 1_555
Ag1 N3 2.201(9) 1_555 1_555
Ag1 He1 2.32(4) 1_555 1_555
Ag1 C12 2.42(3) 1_555 1_555
Ag1 C11 2.42(3) 1_555 1_555
Ag1 H11A 2.81(3) 1_555 1_555
Ag1 H11B 2.81(3) 1_555 1_555
Ag1 H12B 2.81(3) 1_555 1_555
Ag1 H12A 2.81(3) 1_555 1_555
Ag1 F7 2.86(2) 1_555 1_555
Ag1 F1 2.89(2) 1_555 1_555
Ag1 N2 3.067(7) 1_555 1_555
Ag1 N4 3.067(7) 1_555 1_555
Ag2 N4 2.201(9) 1_555 1_555
Ag2 N2 2.201(9) 1_555 1_555
Ag2 He2 2.32(4) 1_555 1_555
Ag2 C13 2.42(3) 1_555 1_555
Ag2 C14 2.42(3) 1_555 1_555
Ag2 H13A 2.81(3) 1_555 1_555
Ag2 H13B 2.81(3) 1_555 1_555
Ag2 H14B 2.81(3) 1_555 1_555
Ag2 H14A 2.81(3) 1_555 1_555
Ag2 F12 2.816(13) 1_555 1_555
Ag2 N3 3.067(7) 1_555 1_555
Ag2 N1 3.067(7) 1_555 1_555
F1 C4 1.4900000000000(17) 1_555 1_555
F1 F2 2.38881 1_555 1_555
N1 C1 1.340000000000(3) 1_555 1_555
N1 N2 1.360000000000(5) 1_555 1_555
N1 C3 2.1843775179895(11) 1_555 1_555
Br1 C2 1.876000000000(3) 1_555 1_555
Br1 F4 2.910(10) 1_555 1_555
C11 H11B 0.920000000000(18) 1_555 1_555
C11 H11A 0.92000000000(6) 1_555 1_555
C11 C12 1.36000000000(3) 1_555 1_555


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_2
_geom_angle_site_symmetry_3
N3 Ag1 N1 107.2(3) 1_555 1_555 1_555
C12 Ag1 He1 16.3(2) 1_555 1_555 1_555
C12 Ag1 N3 109.6(3) 1_555 1_555 1_555
C12 Ag1 N1 142.0(3) 1_555 1_555 1_555
C11 Ag1 C12 32.7(5) 1_555 1_555 1_555
C11 Ag1 He1 16.3(2) 1_555 1_555 1_555
C11 Ag1 N3 142.0(3) 1_555 1_555 1_555
C11 Ag1 N1 109.6(3) 1_555 1_555 1_555
F1 C4 C1 112.2(2) 1_555 1_555 1_555
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AGCF3-trimer
_database_code_depnum_ccdc_archive 'CCDC 2266816'
loop_
_audit_author_name
_audit_author_address
'Peter Stephens'
;Stony Brook University
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
#  APS Beamline 17-bmb file AgCF3C2H460bar_xye/AgCF3_d600_C2H460bar-00000.xye,
# collected Dec 15, 2020 ?
# Refinement Topas-Academic AgCF3_60bar0_S5.inp
# Plot AgCF3_trimer.grf

#===============================================================================
# start Validation Reply Form
_vrf_PLAT342_AGCF3-trimer        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.102 Ang.  
RESPONSE: Due to limitations of powder diffraction data quality, that's life.
;
_vrf_PLAT241_AGCF3-trimer        
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: Limited amount of powder diffraction data does not admit the possibility
of refining individual thermal parameters for each atom.  We have set them equal in
groups, but there are significant discrepancies where the groups intersect.
;
_vrf_PLAT434_AGCF3-trimer        
;
PROBLEM: Short Inter HL..HL Contact F3       ..F23              2.53 Ang.  
RESPONSE: Due to limitations of powder diffraction data quality, that's life.
;
# end Validation Reply Form
#===============================================================================

_pd_phase_name                   AgCF3_trimer_S5

_chemical_name_common            
;
Silver tri-trifluoromethyl pyrazine
;

_chemical_formula_sum            'C18 Ag3 F27 N6'
_chemical_formula_moiety         '(C6 Ag F9 N2)3'
_chemical_formula_structural     '(C6 Ag F9 N2)3'
_chemical_formula_weight         1136.8
_exptl_crystal_colour            white
_exptl_crystal_description       powder

_pd_spec_mounting                
;
quartz capillary under He flow
;
_pd_spec_mount_mode              transmission
_pd_spec_size_axial              3 #millimeters
_pd_spec_size_equat              0.8 #mm
_pd_spec_size_thick              0.8 #mm
_pd_spec_shape                   capillary
_exptl_absorpt_correction_type   none
_pd_instr_location               
; 
17-BMB beamline at APS.
;

_diffrn_radiation_monochromator  'double crystal Si(311) channel cut'
_diffrn_ambient_temperature      295 #K

_pd_meas_scan_method             'area detector'

_cell_measurement_theta_min      2
_cell_measurement_theta_max      15

_pd_ambient_temperature          295
_diffrn_radiation_wavelength     0.45248

_pd_proc_ls_profile_function     
;
Peaks have Voigt shape, anisotropic strain broadening
;

_pd_proc_ls_background_function  
;
5th order Chebyshev 
;

_pd_proc_ls_pref_orient_corr     
; 
none 
;

_refine_special_details          
; 
Quoted uncertainties in the structural parameters were taken from the
least-squares Rietveld fit.  As such, they reflect only the propagation of 
statistical errors from the experimental data.
SU of data is taken as the square root of the intensity, but this is an arbritrary unit
of measurement, so the error statistics are completely meaningless.
Plausible accuracy of bond distances and angles are probably several
times larger than numbers quoted, but this is the custom of the community.
Thermal parameters are refined in three groups of chemically similar atoms.
Restraint to minimize variance of Ag-N bond lengths.
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_extinction_method     None
_refine_ls_number_parameters     67
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            0.00748

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   3.25
# As noted above, this is a completely meaningless number because we do not 
# have su of the experimental points.
_refine_ls_shift/su_max          0.01
# Not possible to get an exact shift/su number from topas; this is upper limit

_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     GSAS-II

_computing_data_collection       spec
_computing_cell_refinement       'TOPAS Academic'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS Academic'
_computing_structure_refinement  'TOPAS Academic'
_computing_publication_material  'TOPAS Academic'

_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'area detector'
_diffrn_detector                 'Varex 4343'


_pd_proc_ls_prof_R_factor        .0126
_pd_proc_ls_prof_wR_factor       .01708
_pd_proc_ls_prof_wR_expected     .00525


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  -P1
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.3875(13)
_cell_length_b                   10.7481(14)
_cell_length_c                   13.9603(14)
_cell_angle_alpha                76.599(9)
_cell_angle_beta                 72.705(10)
_cell_angle_gamma                85.900(9)
_cell_volume                     1447.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295 #Kelvin
_exptl_crystal_density_diffrn    2.608


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uiso 0.2409(15) 0.6150(16) 0.6810(11) 1.000 0.101(5) . . . .
Ag2 Ag Uiso 0.522(3) 0.475(3) 0.750(2) 1.000 0.101(5) . . . .
Ag3 Ag Uiso 0.383(3) 0.749(3) 0.828(2) 1.000 0.101(5) . . . .
F1 F Uiso 0.090(7) 0.485(10) 0.571(6) 1.000 0.095(8) . . . .
F2 F Uiso 0.231(10) 0.481(11) 0.425(4) 1.000 0.095(8) . . . .
F3 F Uiso 0.131(12) 0.310(10) 0.521(8) 1.000 0.095(8) . . . .
F4 F Uiso 0.284(14) 0.181(10) 0.477(8) 1.000 0.095(8) . . . .
F5 F Uiso 0.496(15) 0.210(8) 0.413(7) 1.000 0.095(8) . . . .
F6 F Uiso 0.419(16) 0.072(5) 0.553(8) 1.000 0.095(8) . . . .
F7 F Uiso 0.556(11) 0.093(6) 0.657(10) 1.000 0.095(8) . . . .
F8 F Uiso 0.694(9) 0.232(9) 0.549(9) 1.000 0.095(8) . . . .
F9 F Uiso 0.635(8) 0.236(10) 0.708(9) 1.000 0.095(8) . . . .
F10 F Uiso 0.768(9) 0.309(9) 0.928(7) 1.000 0.095(8) . . . .
F11 F Uiso 0.812(7) 0.385(9) 0.767(7) 1.000 0.095(8) . . . .
F12 F Uiso 0.928(6) 0.442(11) 0.852(9) 1.000 0.095(8) . . . .
F13 F Uiso 0.922(10) 0.687(14) 0.932(7) 1.000 0.095(8) . . . .
F14 F Uiso 0.767(12) 0.653(14) 1.076(7) 1.000 0.095(8) . . . .
F15 F Uiso 0.870(10) 0.496(13) 1.017(9) 1.000 0.095(8) . . . .
F16 F Uiso 0.670(12) 0.883(9) 0.953(7) 1.000 0.095(8) . . . .
F17 F Uiso 0.463(11) 0.862(7) 0.965(7) 1.000 0.095(8) . . . .
F18 F Uiso 0.543(13) 0.760(9) 1.085(5) 1.000 0.095(8) . . . .
F19 F Uiso 0.196(12) 0.974(7) 0.947(6) 1.000 0.095(8) . . . .
F20 F Uiso 0.301(11) 1.091(7) 0.803(7) 1.000 0.095(8) . . . .
F21 F Uiso 0.091(12) 1.121(7) 0.869(9) 1.000 0.095(8) . . . .
F22 F Uiso -0.074(11) 1.115(9) 0.833(9) 1.000 0.095(8) . . . .
F23 F Uiso -0.016(10) 1.150(9) 0.669(9) 1.000 0.095(8) . . . .
F24 F Uiso -0.174(7) 1.018(12) 0.759(10) 1.000 0.095(8) . . . .
F25 F Uiso -0.123(8) 0.908(13) 0.646(8) 1.000 0.095(8) . . . .
F26 F Uiso 0.032(8) 0.796(13) 0.567(5) 1.000 0.095(8) . . . .
F27 F Uiso -0.107(9) 0.710(12) 0.710(6) 1.000 0.095(8) . . . .
N1 N Uiso 0.327(4) 0.457(3) 0.632(2) 1.000 0.224(15) . . . .
N2 N Uiso 0.435(4) 0.403(4) 0.661(4) 1.000 0.224(15) . . . .
N3 N Uiso 0.601(4) 0.551(5) 0.839(3) 1.000 0.224(15) . . . .
N4 N Uiso 0.538(5) 0.654(5) 0.874(3) 1.000 0.224(15) . . . .
N5 N Uiso 0.220(4) 0.831(4) 0.786(3) 1.000 0.224(15) . . . .
N6 N Uiso 0.161(4) 0.772(5) 0.734(3) 1.000 0.224(15) . . . .
C1 C Uiso 0.300(6) 0.389(4) 0.571(3) 1.000 0.224(15) . . . .
C2 C Uiso 0.391(8) 0.288(4) 0.561(5) 1.000 0.224(15) . . . .
C3 C Uiso 0.474(6) 0.302(4) 0.619(5) 1.000 0.224(15) . . . .
C4 C Uiso 0.188(8) 0.416(8) 0.522(4) 1.000 0.224(15) . . . .
C5 C Uiso 0.398(12) 0.188(6) 0.501(7) 1.000 0.224(15) . . . .
C6 C Uiso 0.590(8) 0.216(7) 0.633(8) 1.000 0.224(15) . . . .
C7 C Uiso 0.708(5) 0.522(7) 0.876(4) 1.000 0.224(15) . . . .
C8 C Uiso 0.716(7) 0.608(8) 0.935(5) 1.000 0.224(15) . . . .
C9 C Uiso 0.607(7) 0.689(7) 0.931(4) 1.000 0.224(15) . . . .
C10 C Uiso 0.804(6) 0.415(8) 0.856(6) 1.000 0.224(15) . . . .
C11 C Uiso 0.819(9) 0.611(12) 0.990(6) 1.000 0.224(15) . . . .
C12 C Uiso 0.571(10) 0.799(8) 0.984(5) 1.000 0.224(15) . . . .
C13 C Uiso 0.152(6) 0.939(4) 0.800(4) 1.000 0.224(15) . . . .
C14 C Uiso 0.047(6) 0.953(7) 0.757(5) 1.000 0.224(15) . . . .
C15 C Uiso 0.057(5) 0.845(7) 0.716(4) 1.000 0.224(15) . . . .
C16 C Uiso 0.185(9) 1.031(5) 0.855(6) 1.000 0.224(15) . . . .
C17 C Uiso -0.054(8) 1.059(9) 0.754(8) 1.000 0.224(15) . . . .
C18 C Uiso -0.035(6) 0.815(11) 0.660(5) 1.000 0.224(15) . . . .

# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.03(4) . . yes
Ag1 N6 2.02(6) . . yes
Ag2 N2 2.04(6) . . yes
Ag2 N3 2.01(6) . . yes
Ag3 N4 2.03(6) . . yes
Ag3 N5 2.03(5) . . yes
F1 C4 1.33(12) . . yes
F2 C4 1.33(9) . . yes
F3 C4 1.33(14) . . yes
F4 C5 1.33(19) . . yes
F5 C5 1.33(15) . . yes
F6 C5 1.33(12) . . yes
F7 C6 1.33(11) . . yes
F8 C6 1.32(15) . . yes
F9 C6 1.33(15) . . yes
F10 C10 1.33(13) . . yes
F11 C10 1.33(12) . . yes
F12 C10 1.32(10) . . yes
F13 C11 1.33(15) . . yes
F14 C11 1.33(15) . . yes
F15 C11 1.33(18) . . yes
F16 C12 1.32(15) . . yes
F17 C12 1.33(15) . . yes
F18 C12 1.32(9) . . yes
F19 C16 1.32(12) . . yes
F20 C16 1.33(14) . . yes
F21 C16 1.33(13) . . yes
F22 C17 1.33(15) . . yes
F23 C17 1.33(15) . . yes
F24 C17 1.33(13) . . yes
F25 C18 1.33(15) . . yes
F26 C18 1.33(11) . . yes
F27 C18 1.33(15) . . yes
N1 N2 1.35(6) . . yes
N1 C1 1.34(6) . . yes
N2 C3 1.33(7) . . yes
N3 N4 1.36(7) . . yes
N3 C7 1.35(7) . . yes
N4 C9 1.34(9) . . yes
N5 N6 1.36(6) . . yes
N5 C13 1.34(7) . . yes
N6 C15 1.34(8) . . yes
C1 C2 1.39(8) . . no
C1 C4 1.50(10) . . no
C2 C3 1.38(10) . . no
C2 C5 1.49(9) . . no
C3 C6 1.50(11) . . no
C7 C8 1.39(11) . . no
C7 C10 1.49(11) . . no
C8 C9 1.39(11) . . no
C8 C11 1.50(12) . . no
C9 C12 1.50(11) . . no
C13 C14 1.38(9) . . no
C13 C16 1.50(9) . . no
C14 C15 1.39(10) . . no
C14 C17 1.50(12) . . no
C15 C18 1.50(9) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N6 177.3(19) . . . yes
N2 Ag2 N3 178(3) . . . yes
N4 Ag3 N5 176(3) . . . yes
Ag1 N1 N2 120(3) . . . yes
Ag1 N1 C1 133(4) . . . yes
N2 N1 C1 108(4) . . . yes
Ag2 N2 N1 123(3) . . . yes
Ag2 N2 C3 128(4) . . . yes
N1 N2 C3 109(5) . . . yes
Ag2 N3 N4 118(4) . . . yes
Ag2 N3 C7 134(5) . . . yes
N4 N3 C7 108(5) . . . yes
Ag3 N4 N3 124(4) . . . yes
Ag3 N4 C9 127(5) . . . yes
N3 N4 C9 108(5) . . . yes
Ag3 N5 N6 119(4) . . . yes
Ag3 N5 C13 132(4) . . . yes
N6 N5 C13 108(4) . . . yes
Ag1 N6 N5 123(3) . . . yes
Ag1 N6 C15 129(4) . . . yes
N5 N6 C15 108(5) . . . yes
N1 C1 C2 110(5) . . . yes
N1 C1 C4 125(5) . . . yes
C2 C1 C4 125(5) . . . no
C1 C2 C3 104(5) . . . no
C1 C2 C5 128(8) . . . no
C3 C2 C5 128(7) . . . no
N2 C3 C2 110(5) . . . yes
N2 C3 C6 125(6) . . . yes
C2 C3 C6 125(5) . . . no
F1 C4 F2 107(8) . . . yes
F1 C4 F3 107(9) . . . yes
F1 C4 C1 112(6) . . . yes
F2 C4 F3 107(8) . . . yes
F2 C4 C1 112(7) . . . yes
F3 C4 C1 112(8) . . . yes
F4 C5 F5 107(10) . . . yes
F4 C5 F6 106(10) . . . yes
F4 C5 C2 112(9) . . . yes
F5 C5 F6 107(10) . . . yes
F5 C5 C2 112(8) . . . yes
F6 C5 C2 112(8) . . . yes
F7 C6 F8 107(9) . . . yes
F7 C6 F9 107(10) . . . yes
F7 C6 C3 112(8) . . . yes
F8 C6 F9 107(9) . . . yes
F8 C6 C3 113(8) . . . yes
F9 C6 C3 112(8) . . . yes
N3 C7 C8 110(6) . . . yes
N3 C7 C10 125(6) . . . yes
C8 C7 C10 125(6) . . . no
C7 C8 C9 104(6) . . . no
C7 C8 C11 128(8) . . . no
C9 C8 C11 128(8) . . . no
N4 C9 C8 110(6) . . . yes
N4 C9 C12 125(7) . . . yes
C8 C9 C12 125(7) . . . no
F10 C10 F11 106(8) . . . yes
F10 C10 F12 107(8) . . . yes
F10 C10 C7 112(7) . . . yes
F11 C10 F12 107(8) . . . yes
F11 C10 C7 112(7) . . . yes
F12 C10 C7 113(8) . . . yes
F13 C11 F14 107(11) . . . yes
F13 C11 F15 107(10) . . . yes
F13 C11 C8 112(7) . . . yes
F14 C11 F15 107(10) . . . yes
F14 C11 C8 112(9) . . . yes
F15 C11 C8 112(10) . . . yes
F16 C12 F17 107(9) . . . yes
F16 C12 F18 108(9) . . . yes
F16 C12 C9 112(8) . . . yes
F17 C12 F18 107(9) . . . yes
F17 C12 C9 112(8) . . . yes
F18 C12 C9 112(7) . . . yes
N5 C13 C14 110(5) . . . yes
N5 C13 C16 125(6) . . . yes
C14 C13 C16 125(6) . . . no
C13 C14 C15 104(6) . . . no
C13 C14 C17 129(7) . . . no
C15 C14 C17 128(6) . . . no
N6 C15 C14 110(5) . . . yes
N6 C15 C18 125(7) . . . yes
C14 C15 C18 125(7) . . . no
F19 C16 F20 107(9) . . . yes
F19 C16 F21 107(8) . . . yes
F19 C16 C13 112(6) . . . yes
F20 C16 F21 107(7) . . . yes
F20 C16 C13 112(7) . . . yes
F21 C16 C13 112(8) . . . yes
F22 C17 F23 107(10) . . . yes
F22 C17 F24 106(10) . . . yes
F22 C17 C14 112(8) . . . yes
F23 C17 F24 107(10) . . . yes
F23 C17 C14 112(8) . . . yes
F24 C17 C14 112(9) . . . yes
F25 C18 F26 107(8) . . . yes
F25 C18 F27 106(8) . . . yes
F25 C18 C15 113(10) . . . yes
F26 C18 F27 107(10) . . . yes
F26 C18 C15 112(6) . . . yes
F27 C18 C15 112(7) . . . yes



_pd_block_diffractogram_id       AgCF3_d600_C2H460bar-00000_S5
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AGCF3-C2H4-dimers
_database_code_depnum_ccdc_archive 'CCDC 2266817'
loop_
_audit_author_name
_audit_author_address
'Peter Stephens'
;Stony Brook University
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
#  APS Beamline 17-bmb file Ag2CF3C2H4_He_xye/Ag2CF3C2H4_d600_He-00000.xye,
# collected Dec 15, 2020
# Refinement AgCF3_C2H4_dimers_S1.inp
# Plot AgCF3_trimer.grf

#===============================================================================

# start Validation Reply Form
_vrf_PLAT241_AGCF3-C2H4-dimers   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N1 Check 
Powder diffraction data does not admit the possibility of refining individual thermal
parameters for each atom.  We have set them equal in groups, but there are significant
discrepancies where the groups intersect.
;
_vrf_PLAT762_AGCF3-C2H4-dimers   
;
PROBLEM: CIF Contains no X-Y-H or H-Y-H Angles ..........     Please Check 
H atoms positions cannot be determined from this diffraction data, so they ride on
their associated C.
;
# end Validation Reply Form

#===============================================================================

_pd_phase_name                   AgCF3_C2H4_dimers_S1

_chemical_name_common            
;
Silver tri-trifluoromethyl pyrazine ethylene
;

_chemical_formula_sum            'C16 H8 Ag2 F18 N4'
_chemical_formula_moiety         '(C12 Ag2 F18 N4) (C2 H4)2'
_chemical_formula_structural     '(Ag (CF3)3 C3N2)2 (C2 H4)2'
_chemical_formula_weight         813.97
_exptl_crystal_colour            white
_exptl_crystal_description       powder

_pd_spec_mounting                
;
Quartz capillary with helium flow
;
_pd_spec_mount_mode              transmission
_pd_spec_size_axial              3 #millimeters
_pd_spec_size_equat              0.8 #mm
_pd_spec_size_thick              0.8 #mm
_pd_spec_shape                   capillary
_exptl_absorpt_correction_type   none
_pd_instr_location               
; 
17-BMB beamline at APS.
;

_diffrn_radiation_monochromator  'double crystal Si(311) channel cut'
_diffrn_ambient_temperature      295 #K

_pd_meas_scan_method             'area detector'



#_cell_measurement_reflns_used 999
# Actually that's a made up number, to avoid spurious alerts.
# Why is checkcif asking for this in a powder refinement?

_cell_measurement_theta_min      0.8
_cell_measurement_theta_max      19.514

_pd_ambient_temperature          295
_diffrn_radiation_wavelength     0.45248

_pd_proc_ls_profile_function     
;
TOPAS 
Peaks have Voigt shape with correction for axial divergence per Topas Academic
;

_pd_proc_ls_background_function  
;
4th order Chebyshev + one broad psuedo-Voigt
;

_pd_proc_ls_pref_orient_corr     
; 
none 
;
_atom_sites_solution_hydrogens   noref

_refine_special_details          
; 
Quoted uncertainties in the structural parameters were taken from the
least-squares Rietveld fit.  As such, they reflect only the propagation of 
statistical errors from the experimental data.
SU of data is taken as the square root of the intensity, but this is an arbritrary unit
of measurement, so the error statistics are completely meaningless.
Plausible accuracy of bond distances and angles are probably several
times larger than numbers quoted, but this is the custom of the community.
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_extinction_method     None
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.0162

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   4.43
# As noted above, this is a completely meaningless number because we do not 
# have su of the experimental points.
_refine_ls_shift/su_max          0.01
# Not possible to get an exact shift/su number from topas; this is upper limit

_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     GSAS-II

_computing_data_collection       spec
_computing_cell_refinement       'TOPAS Academic'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS Academic'
_computing_structure_refinement  'TOPAS Academic'
_computing_publication_material  'TOPAS Academic'

_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'area detector'
_diffrn_detector                 'Varex 4343'


_pd_proc_ls_prof_R_factor        .01355
_pd_proc_ls_prof_wR_factor       .0236
_pd_proc_ls_prof_wR_expected     .00527


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   Pna21
_symmetry_Int_Tables_number      33

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z

_cell_length_a                   18.6115(12)
_cell_length_b                   29.5455(17)
_cell_length_c                   9.0605(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4982.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    295 #Kelvin
_exptl_crystal_density_diffrn    2.170


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uiso 0.6518(8) 0.3869(6) 0.7395(7) 1.000 0.036(4) . . . .
Ag2 Ag Uiso 0.4705(9) 0.3575(9) 0.766(2) 1.000 0.036(4) . . . .
Ag3 Ag Uiso 0.6420(8) 0.1095(6) 0.2855(14) 1.000 0.036(4) . . . .
Ag4 Ag Uiso 0.4643(9) 0.1452(9) 0.328(2) 1.000 0.036(4) . . . .
F1 F Uiso 0.7092(12) 0.436(3) 0.487(9) 1.000 0.110(8) . . . .
F2 F Uiso 0.673(3) 0.449(4) 0.267(3) 1.000 0.110(8) . . . .
F3 F Uiso 0.663(2) 0.5002(11) 0.435(12) 1.000 0.110(8) . . . .
F4 F Uiso 0.519(5) 0.5133(13) 0.251(4) 1.000 0.110(8) . . . .
F5 F Uiso 0.543(4) 0.454(3) 0.124(3) 1.000 0.110(8) . . . .
F6 F Uiso 0.4351(19) 0.466(3) 0.199(6) 1.000 0.110(8) . . . .
F7 F Uiso 0.3675(13) 0.381(2) 0.535(7) 1.000 0.110(8) . . . .
F8 F Uiso 0.3551(12) 0.4499(16) 0.465(10) 1.000 0.110(8) . . . .
F9 F Uiso 0.3778(14) 0.398(3) 0.307(4) 1.000 0.110(8) . . . .
F10 F Uiso 0.7685(11) 0.3160(15) 0.802(9) 1.000 0.110(8) . . . .
F11 F Uiso 0.7735(16) 0.2439(18) 0.819(9) 1.000 0.110(8) . . . .
F12 F Uiso 0.7638(14) 0.275(3) 0.607(2) 1.000 0.110(8) . . . .
F13 F Uiso 0.707(3) 0.1867(7) 0.830(12) 1.000 0.110(8) . . . .
F14 F Uiso 0.599(5) 0.1706(12) 0.900(9) 1.000 0.110(8) . . . .
F15 F Uiso 0.628(6) 0.1666(11) 0.670(5) 1.000 0.110(8) . . . .
F16 F Uiso 0.4255(17) 0.2611(14) 0.828(9) 1.000 0.110(8) . . . .
F17 F Uiso 0.454(3) 0.223(3) 0.637(3) 1.000 0.110(8) . . . .
F18 F Uiso 0.476(2) 0.1968(17) 0.851(8) 1.000 0.110(8) . . . .
N1 N Uiso 0.5762(9) 0.4131(8) 0.5698(11) 1.000 0.148(13) . . . .
N2 N Uiso 0.5059(9) 0.4016(9) 0.5784(16) 1.000 0.148(13) . . . .
N3 N Uiso 0.6227(11) 0.3137(6) 0.7497(14) 1.000 0.148(13) . . . .
N4 N Uiso 0.5523(12) 0.3023(7) 0.7568(18) 1.000 0.148(13) . . . .
F19 F Uiso 0.7157(18) 0.056(3) 0.506(7) 1.000 0.110(8) . . . .
F20 F Uiso 0.701(3) 0.046(3) 0.738(4) 1.000 0.110(8) . . . .
F21 F Uiso 0.6698(16) -0.0057(9) 0.587(11) 1.000 0.110(8) . . . .
F22 F Uiso 0.588(3) 0.000(2) 0.849(5) 1.000 0.110(8) . . . .
F23 F Uiso 0.538(5) 0.0577(14) 0.950(2) 1.000 0.110(8) . . . .
F24 F Uiso 0.474(3) 0.007(3) 0.844(5) 1.000 0.110(8) . . . .
F25 F Uiso 0.385(2) 0.127(2) 0.605(8) 1.000 0.110(8) . . . .
F26 F Uiso 0.3681(17) 0.0572(18) 0.652(10) 1.000 0.110(8) . . . .
F27 F Uiso 0.4101(17) 0.101(3) 0.819(4) 1.000 0.110(8) . . . .
F28 F Uiso 0.7714(14) 0.202(3) 0.369(4) 1.000 0.110(8) . . . .
F29 F Uiso 0.7565(11) 0.185(2) 0.143(8) 1.000 0.110(8) . . . .
F30 F Uiso 0.7703(16) 0.2541(11) 0.205(11) 1.000 0.110(8) . . . .
F31 F Uiso 0.687(5) 0.3206(13) 0.344(7) 1.000 0.110(8) . . . .
F32 F Uiso 0.674(5) 0.3104(10) 0.110(6) 1.000 0.110(8) . . . .
F33 F Uiso 0.585(2) 0.3347(8) 0.239(12) 1.000 0.110(8) . . . .
F34 F Uiso 0.4245(16) 0.2400(10) 0.334(11) 1.000 0.110(8) . . . .
F35 F Uiso 0.482(3) 0.292(3) 0.446(7) 1.000 0.110(8) . . . .
F36 F Uiso 0.466(3) 0.296(3) 0.214(6) 1.000 0.110(8) . . . .
C1 C Uiso 0.5848(11) 0.4383(8) 0.4490(13) 1.000 0.148(13) . . . .
C2 C Uiso 0.5194(12) 0.4440(11) 0.3765(18) 1.000 0.148(13) . . . .
C3 C Uiso 0.4714(11) 0.4200(11) 0.464(2) 1.000 0.148(13) . . . .
C4 C Uiso 0.6576(12) 0.4559(8) 0.4096(13) 1.000 0.148(13) . . . .
C5 C Uiso 0.5040(15) 0.4694(12) 0.238(2) 1.000 0.148(13) . . . .
C6 C Uiso 0.3932(11) 0.4124(13) 0.443(3) 1.000 0.148(13) . . . .
C7 C Uiso 0.6615(13) 0.2758(6) 0.7595(19) 1.000 0.148(13) . . . .
C8 C Uiso 0.6167(16) 0.2386(6) 0.774(2) 1.000 0.148(13) . . . .
C9 C Uiso 0.5482(15) 0.2571(7) 0.769(2) 1.000 0.148(13) . . . .
C10 C Uiso 0.7416(13) 0.2778(7) 0.747(2) 1.000 0.148(13) . . . .
C11 C Uiso 0.638(2) 0.1902(6) 0.794(3) 1.000 0.148(13) . . . .
C12 C Uiso 0.4765(16) 0.2347(9) 0.771(3) 1.000 0.148(13) . . . .
C13 C Uiso 0.7201(11) 0.4421(7) 0.8468(13) 1.000 0.148(13) . . . .
C14 C Uiso 0.7353(10) 0.4023(8) 0.9152(11) 1.000 0.148(13) . . . .
C15 C Uiso 0.3802(9) 0.3890(11) 0.904(3) 1.000 0.148(13) . . . .
C16 C Uiso 0.3924(10) 0.3470(11) 0.957(3) 1.000 0.148(13) . . . .
N5 N Uiso 0.5807(10) 0.0853(8) 0.4807(16) 1.000 0.148(13) . . . .
N6 N Uiso 0.5120(10) 0.0991(9) 0.499(2) 1.000 0.148(13) . . . .
N7 N Uiso 0.6192(11) 0.1836(6) 0.2873(19) 1.000 0.148(13) . . . .
N8 N Uiso 0.5504(11) 0.1975(7) 0.307(2) 1.000 0.148(13) . . . .
C17 C Uiso 0.5977(12) 0.0593(8) 0.5959(17) 1.000 0.148(13) . . . .
C18 C Uiso 0.5396(13) 0.0555(10) 0.692(2) 1.000 0.148(13) . . . .
C19 C Uiso 0.4868(12) 0.0815(11) 0.625(2) 1.000 0.148(13) . . . .
C20 C Uiso 0.6712(12) 0.0390(8) 0.6068(18) 1.000 0.148(13) . . . .
C21 C Uiso 0.5347(16) 0.0301(12) 0.834(2) 1.000 0.148(13) . . . .
C22 C Uiso 0.4126(12) 0.0917(13) 0.675(3) 1.000 0.148(13) . . . .
C23 C Uiso 0.6597(13) 0.2201(6) 0.263(2) 1.000 0.148(13) . . . .
C24 C Uiso 0.6178(15) 0.2589(6) 0.267(3) 1.000 0.148(13) . . . .
C25 C Uiso 0.5494(14) 0.2427(7) 0.297(3) 1.000 0.148(13) . . . .
C26 C Uiso 0.7392(12) 0.2154(7) 0.245(3) 1.000 0.148(13) . . . .
C27 C Uiso 0.6412(19) 0.3065(6) 0.240(4) 1.000 0.148(13) . . . .
C28 C Uiso 0.4808(16) 0.2677(8) 0.323(3) 1.000 0.148(13) . . . .
C29 C Uiso 0.6945(11) 0.0524(7) 0.1535(18) 1.000 0.148(13) . . . .
C30 C Uiso 0.7068(10) 0.0919(8) 0.0809(16) 1.000 0.148(13) . . . .
C31 C Uiso 0.3606(9) 0.1175(11) 0.227(3) 1.000 0.148(13) . . . .
C32 C Uiso 0.3715(10) 0.1591(11) 0.171(3) 1.000 0.148(13) . . . .
H13A H Uiso 0.7509(10) 0.4510(7) 0.7687(16) 1.000 0.148(13) . . . .
H13B H Uiso 0.6855(12) 0.4627(7) 0.8845(14) 1.000 0.148(13) . . . .
H14A H Uiso 0.7087(11) 0.3976(8) 1.0023(9) 1.000 0.148(13) . . . .
H14B H Uiso 0.7703(9) 0.3834(8) 0.8736(14) 1.000 0.148(13) . . . .
H15A H Uiso 0.3431(9) 0.3935(13) 0.835(3) 1.000 0.148(13) . . . .
H15B H Uiso 0.4050(10) 0.4141(10) 0.943(3) 1.000 0.148(13) . . . .
H16A H Uiso 0.3674(11) 0.3212(11) 0.921(3) 1.000 0.148(13) . . . .
H16B H Uiso 0.4247(11) 0.3412(10) 1.035(2) 1.000 0.148(13) . . . .
H29A H Uiso 0.7309(10) 0.0421(7) 0.218(2) 1.000 0.148(13) . . . .
H29B H Uiso 0.6553(12) 0.0332(7) 0.1294(19) 1.000 0.148(13) . . . .
H30A H Uiso 0.6733(11) 0.0980(8) 0.0055(14) 1.000 0.148(13) . . . .
H30B H Uiso 0.7466(9) 0.1095(8) 0.1087(18) 1.000 0.148(13) . . . .
H31A H Uiso 0.3300(8) 0.1140(12) 0.309(3) 1.000 0.148(13) . . . .
H31B H Uiso 0.3792(9) 0.0917(11) 0.179(3) 1.000 0.148(13) . . . .
H32A H Uiso 0.3526(11) 0.1856(11) 0.216(3) 1.000 0.148(13) . . . .
H32B H Uiso 0.3967(10) 0.1642(10) 0.082(3) 1.000 0.148(13) . . . .

# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.223(19) . . yes
Ag1 N3 2.23(3) . . yes
Ag1 C13 2.29(2) . . yes
Ag1 C14 2.271(19) . . yes
Ag2 N2 2.24(3) . . yes
Ag2 N4 2.23(3) . . yes
Ag2 C15 2.29(3) . . yes
Ag2 C16 2.28(3) . . yes
Ag3 C29 2.29(3) . . yes
Ag3 C30 2.27(2) . . yes
Ag3 N5 2.22(2) . . yes
Ag3 N7 2.23(3) . . yes
Ag4 N6 2.25(3) . . yes
Ag4 C32 2.28(3) . . yes
Ag4 N8 2.23(3) . . yes
Ag4 C31 2.29(3) . . yes
F1 C4 1.33(6) . . yes
F2 C4 1.34(3) . . yes
F3 C4 1.33(5) . . yes
F4 C5 1.33(6) . . yes
F5 C5 1.34(6) . . yes
F6 C5 1.33(5) . . yes
F7 C6 1.34(7) . . yes
F8 C6 1.33(6) . . yes
F9 C6 1.34(5) . . yes
F10 C10 1.33(5) . . yes
F11 C10 1.34(6) . . yes
F12 C10 1.34(3) . . yes
F13 C11 1.33(7) . . yes
F14 C11 1.34(8) . . yes
F15 C11 1.34(5) . . yes
F16 C12 1.33(6) . . yes
F17 C12 1.33(5) . . yes
F18 C12 1.33(6) . . yes
N1 C1 1.33(2) . . yes
N1 N2 1.35(2) . . yes
N2 C3 1.34(3) . . yes
N3 C7 1.34(3) . . yes
N3 N4 1.35(3) . . yes
N4 C9 1.34(3) . . yes
F19 C20 1.33(6) . . yes
F20 C20 1.33(5) . . yes
F21 C20 1.33(4) . . yes
F22 C21 1.34(7) . . yes
F23 C21 1.33(4) . . yes
F24 C21 1.32(7) . . yes
F25 C22 1.32(7) . . yes
F26 C22 1.33(6) . . yes
F27 C22 1.33(5) . . yes
F28 C26 1.33(5) . . yes
F29 C26 1.33(7) . . yes
F30 C26 1.33(4) . . yes
F31 C27 1.34(8) . . yes
F32 C27 1.33(7) . . yes
F33 C27 1.34(4) . . yes
F34 C28 1.33(4) . . yes
F35 C28 1.33(8) . . yes
F36 C28 1.32(8) . . yes
C1 C2 1.39(3) . . no
C1 C4 1.50(3) . . no
C2 C3 1.39(3) . . no
C2 C5 1.49(3) . . no
C3 C6 1.49(3) . . no
C7 C10 1.50(3) . . no
C7 C8 1.39(3) . . no
C8 C9 1.39(4) . . no
C8 C11 1.50(3) . . no
C9 C12 1.49(4) . . no
C13 C14 1.36(3) . . no
C15 C16 1.35(4) . . no
N5 N6 1.35(3) . . yes
N5 C17 1.33(3) . . yes
N6 C19 1.34(3) . . yes
N7 N8 1.36(3) . . yes
N7 C23 1.33(3) . . yes
N8 C25 1.34(3) . . yes
C13 H13A 0.95(2) . . no
C13 H13B 0.95(3) . . no
C14 H14B 0.94(3) . . no
C14 H14A 0.942(19) . . no
C15 H15A 0.94(3) . . no
C15 H15B 0.94(4) . . no
C16 H16A 0.95(4) . . no
C16 H16B 0.94(3) . . no
C17 C18 1.39(3) . . no
C17 C20 1.50(3) . . no
C18 C19 1.39(4) . . no
C18 C21 1.49(3) . . no
C19 C22 1.48(3) . . no
C23 C24 1.39(3) . . no
C23 C26 1.50(3) . . no
C24 C25 1.39(4) . . no
C24 C27 1.49(3) . . no
C25 C28 1.49(4) . . no
C29 C30 1.36(3) . . no
C31 C32 1.35(4) . . no
C29 H29A 0.95(3) . . no
C29 H29B 0.95(3) . . no
C30 H30A 0.94(2) . . no
C30 H30B 0.94(3) . . no
C31 H31A 0.94(3) . . no
C31 H31B 0.94(4) . . no
C32 H32A 0.95(4) . . no
C32 H32B 0.95(4) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N3 102.3(9) . . . yes
N1 Ag1 C13 113.4(10) . . . yes
N1 Ag1 C14 148.0(12) . . . yes
N3 Ag1 C13 144.0(8) . . . yes
N3 Ag1 C14 109.4(9) . . . yes
C13 Ag1 C14 34.7(8) . . . yes
N2 Ag2 N4 101.3(10) . . . yes
N2 Ag2 C15 113.2(14) . . . yes
N2 Ag2 C16 147.3(15) . . . yes
N4 Ag2 C15 144.8(13) . . . yes
N4 Ag2 C16 111.3(13) . . . yes
C15 Ag2 C16 34.3(11) . . . yes
N7 Ag3 C30 109.4(10) . . . yes
C29 Ag3 C30 34.7(8) . . . yes
N5 Ag3 N7 102.3(10) . . . yes
N5 Ag3 C29 113.5(11) . . . yes
N5 Ag3 C30 148.0(12) . . . yes
N7 Ag3 C29 144.0(9) . . . yes
N6 Ag4 C31 113.1(14) . . . yes
N6 Ag4 C32 147.2(15) . . . yes
N6 Ag4 N8 101.2(10) . . . yes
N8 Ag4 C31 144.9(14) . . . yes
N8 Ag4 C32 111.5(13) . . . yes
C31 Ag4 C32 34.3(11) . . . yes
Ag1 N1 N2 119.0(13) . . . yes
Ag1 N1 C1 133.3(14) . . . yes
N2 N1 C1 107.7(16) . . . yes
N1 N2 C3 108.5(18) . . . yes
Ag2 N2 N1 118.3(13) . . . yes
Ag2 N2 C3 133.2(16) . . . yes
N4 N3 C7 108.2(18) . . . yes
Ag1 N3 C7 133.2(17) . . . yes
Ag1 N3 N4 118.5(15) . . . yes
Ag2 N4 C9 133.2(19) . . . yes
N3 N4 C9 108(2) . . . yes
Ag2 N4 N3 118.7(15) . . . yes
N1 C1 C2 110.5(19) . . . yes
N1 C1 C4 120.0(16) . . . yes
C2 C1 C4 129.6(16) . . . no
C1 C2 C5 129(2) . . . no
C3 C2 C5 128(2) . . . no
C1 C2 C3 103.4(18) . . . no
N2 C3 C2 110.0(18) . . . yes
N2 C3 C6 121(2) . . . yes
C2 C3 C6 129(2) . . . no



_pd_block_diffractogram_id       Ag2CF3C2H4_d600_He-00000_S1
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AgH_C2H4_trimer_S6c
_database_code_depnum_ccdc_archive 'CCDC 2266818'
loop_
_audit_author_name
_audit_author_address
'Peter Stephens'
;Stony Brook University
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
#  APS Beamline 17-bmb file 
# Ag2C2H4_173K_10bar_decomp_xye\Ag2C2H4_173K_10bar_decomp-00000.xye,
# collected Feb 26, 2021
# note that this file name is an incorrect description of the phase, 
# but that's what we thought at the time. 
# Plot AgH_C2H4_trimer2.grf

#===============================================================================
# start Validation Reply Form
_vrf_PLAT342_AgH_C2H4_trimer_S6c 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.083 Ang.  
RESPONSE: This is an artifact of incorrect propagation of uncertainties from
the z-matrix refinement to uncertainties of individual atomic coordinates, and
then back to bond geometry, i.e., difference of two relatively large numbers.
In the refinement, C1-C2 = 1.33(3), C1-C4 = 1.714(13)
;
# end Validation Reply Form
#===============================================================================

_pd_phase_name                   AgH_C2H4_Trimers_S5

_chemical_name_common            
;
Tris silver di-trifluoromethyl pyrazine ethylene
;

_chemical_formula_sum            'C21 H15 Ag3 F18 N6'
_chemical_formula_moiety         '(C15 H3 Ag3 F18 N6) (C2 H4)3'
_chemical_formula_structural     '(Ag (CF3)2 H C3 N2)3 (C2 H4)3'
_chemical_formula_weight         1016.75
_exptl_crystal_colour            white
_exptl_crystal_description       powder

_pd_spec_mounting                
;
Quartz capillary with 10 bar C2H4
;
_pd_spec_mount_mode              transmission
_pd_spec_size_axial              3 #millimeters
_pd_spec_size_equat              0.8 #mm
_pd_spec_size_thick              0.8 #mm
_pd_spec_shape                   capillary
_exptl_absorpt_correction_type   none
_pd_instr_location               
; 
17-BMB beamline at APS.
;

_diffrn_radiation_monochromator  'double crystal Si(311) channel cut'
_diffrn_ambient_temperature      173 #K

_pd_meas_scan_method             'area detector'



#_cell_measurement_reflns_used 999
# Actually that's a made up number, to avoid spurious alerts.
# Why is checkcif asking for this in a powder refinement?

_cell_measurement_theta_min      0.8
_cell_measurement_theta_max      19.514

_pd_ambient_temperature          173 #Kelvin
_diffrn_radiation_wavelength     0.45303

_pd_proc_ls_profile_function     
;
TOPAS 
Peaks have Voigt shape with correction for axial divergence per Topas Academic
;

_pd_proc_ls_background_function  
;
4th order Chebyshev + one broad psuedo-Voigt
;

_pd_proc_ls_pref_orient_corr     
; 
none 
;
_atom_sites_solution_hydrogens   noref

_refine_special_details          
; 
Quoted uncertainties in the structural parameters were taken from the
least-squares Rietveld fit.  As such, they reflect only the propagation of 
statistical errors from the experimental data.
SU of data is taken as the square root of the intensity, but this is an arbritrary unit
of measurement, so the error statistics are completely meaningless.
Plausible accuracy of bond distances and angles are probably several
times larger than numbers quoted, but this is the custom of the community.
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_extinction_method     None
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.00454

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   0.779
# As noted above, this is a completely meaningless number because we do not 
# have su of the experimental points.
_refine_ls_shift/su_max          0.01
# Not possible to get an exact shift/su number from topas; this is upper limit

_pd_proc_info_excluded_regions   none
_pd_proc_info_data_reduction     GSAS-II

_computing_data_collection       spec
_computing_cell_refinement       'TOPAS Academic'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS Academic'
_computing_structure_refinement  'TOPAS Academic'
_computing_publication_material  'TOPAS Academic'

_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'area detector'
_diffrn_detector                 'Varex 4343'


_pd_proc_ls_prof_R_factor        .00503
_pd_proc_ls_prof_wR_factor       .00772 #meaningless -- see above
_pd_proc_ls_prof_wR_expected     .0990 #meaningless -- see above


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   12.99866(15)
_cell_length_b                   13.4064(2)
_cell_length_c                   17.8789(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.4355(9)
_cell_angle_gamma                90
_cell_volume                     3089.47(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173 #Kelvin
_exptl_crystal_density_diffrn    2.187


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uiso 0.00000 0.6551(2) 0.25000 1.000 0.0267(9) . . . .
Ag2 Ag Uiso 0.128(3) 0.8958(19) 0.2922(19) 1.000 0.0267(9) . . . .
F1 F Uiso -0.01(2) 0.656(12) -0.031(5) 1.000 0.061(2) . . . .
F2 F Uiso 0.06(2) 0.572(7) 0.060(9) 1.000 0.061(2) . . . .
F3 F Uiso -0.092(18) 0.615(11) 0.061(7) 1.000 0.061(2) . . . .
F4 F Uiso 0.231(6) 0.992(4) 0.168(6) 1.000 0.061(2) . . . .
F5 F Uiso 0.217(12) 0.981(7) 0.049(6) 1.000 0.061(2) . . . .
F6 F Uiso 0.099(8) 1.053(4) 0.101(5) 1.000 0.061(2) . . . .
F7 F Uiso 0.2533(15) 1.138(3) 0.290(3) 1.000 0.061(2) . . . .
F8 F Uiso 0.185(2) 1.261(2) 0.3401(17) 1.000 0.061(2) . . . .
F9 F Uiso 0.191(3) 1.118(3) 0.3929(18) 1.000 0.061(2) . . . .
N1 N Uiso 0.043(6) 0.748(3) 0.156(3) 1.000 0.032(3) . . . .
N2 N Uiso 0.083(4) 0.8382(18) 0.172(2) 1.000 0.032(3) . . . .
N3 N Uiso 0.0393(14) 1.0478(13) 0.2684(7) 1.000 0.032(3) . . . .
C1 C Uiso 0.034(13) 0.742(6) 0.084(3) 1.000 0.032(3) . . . .
C2 C Uiso 0.091(13) 0.811(6) 0.055(3) 1.000 0.032(3) . . . .
C3 C Uiso 0.107(8) 0.877(4) 0.111(3) 1.000 0.032(3) . . . .
C4 C Uiso -0.004(19) 0.641(9) 0.041(6) 1.000 0.032(3) . . . .
C5 C Uiso 0.167(8) 0.982(4) 0.107(4) 1.000 0.032(3) . . . .
C6 C Uiso 0.0698(7) 1.1376(11) 0.2827(5) 1.000 0.032(3) . . . .
C7 C Uiso 0.00000 1.2020(9) 0.25000 1.000 0.032(3) . . . .
C8 C Uiso 0.1812(14) 1.165(2) 0.3289(16) 1.000 0.032(3) . . . .
C9 C Uiso 0.023(3) 0.4924(2) 0.2189(12) 1.000 0.044(5) . . . .
C10 C Uiso 0.248(5) 0.803(4) 0.366(3) 1.000 0.044(5) . . . .
C11 C Uiso 0.211(5) 0.869(4) 0.411(2) 1.000 0.044(5) . . . .
H2 H Uiso 0.097(18) 0.823(9) 0.003(4) 1.000 0.032(3) . . . .
H7 H Uiso 0.00000 1.2731(9) 0.25000 1.000 0.032(3) . . . .
H9A H Uiso 0.093(3) 0.468(3) 0.225(4) 1.000 0.044(5) . . . .
H9B H Uiso -0.018(6) 0.468(3) 0.1746(5) 1.000 0.044(5) . . . .
H10A H Uiso 0.319(5) 0.812(5) 0.360(4) 1.000 0.044(5) . . . .
H10B H Uiso 0.230(7) 0.735(4) 0.375(4) 1.000 0.044(5) . . . .
H11A H Uiso 0.170(6) 0.842(4) 0.447(3) 1.000 0.044(5) . . . .
H11B H Uiso 0.259(5) 0.919(5) 0.431(3) 1.000 0.044(5) . . . .

# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.22(5) . . yes
Ag1 C9 2.280(9) . . yes
Ag1 N1 2.22(5) . 2_555 yes
Ag1 C9 2.280(9) . 2_555 yes
Ag2 N2 2.29(5) . . yes
Ag2 N3 2.35(3) . . yes
Ag2 C10 2.28(7) . . yes
Ag2 C11 2.28(5) . . yes
F1 C4 1.30(15) . . yes
F2 C4 1.3(3) . . yes
F3 C4 1.3(3) . . yes
F4 C5 1.29(13) . . yes
F5 C5 1.29(15) . . yes
F6 C5 1.29(11) . . yes
F7 C8 1.29(4) . . yes
F8 C8 1.30(4) . . yes
F9 C8 1.30(4) . . yes
N1 N2 1.33(6) . . yes
N1 C1 1.28(8) . . yes
N2 C3 1.28(7) . . yes
N3 C6 1.28(2) . . yes
N3 N3 1.14(2) . 2_555 yes
C1 C2 1.33(17) . . no
C1 C4 1.60(15) . . no
C2 C3 1.33(9) . . no
C3 C5 1.62(10) . . no
C6 C7 1.332(14) . . no
C6 C8 1.61(2) . . no
C9 C9 1.33(4) . 2_555 no
C10 C11 1.33(8) . . no
C2 H2 0.96(12) . . no
C7 H7 0.953(17) . . no
C9 H9A 0.96(5) . . no
C9 H9B 0.95(4) . . no
C10 H10A 0.95(9) . . no
C10 H10B 0.96(8) . . no
C11 H11A 0.96(8) . . no
C11 H11B 0.95(9) . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 C9 107.4(14) . . . yes
N1 Ag1 N1 111.8(17) . . 2_555 yes
N1 Ag1 C9 140.8(13) . . 2_555 yes
N1 Ag1 C9 140.8(13) 2_555 . . yes
C9 Ag1 C9 33.9(10) . . 2_555 yes
N1 Ag1 C9 107.4(14) 2_555 . 2_555 yes
N2 Ag2 N3 93.6(15) . . . yes
N2 Ag2 C10 116(2) . . . yes
N2 Ag2 C11 149(2) . . . yes
N3 Ag2 C10 149(2) . . . yes
N3 Ag2 C11 117.8(19) . . . yes
C10 Ag2 C11 34(2) . . . yes
Ag1 N1 N2 118(4) . . . yes
Ag1 N1 C1 137(6) . . . yes
N2 N1 C1 105(6) . . . yes
Ag2 N2 N1 124(3) . . . yes
Ag2 N2 C3 127(4) . . . yes
N1 N2 C3 109(4) . . . yes
Ag2 N3 C6 130.2(15) . . . yes
Ag2 N3 N3 119.0(17) . . 2_555 yes
N3 N3 C6 110.2(17) 2_555 . . yes
N1 C1 C2 111(8) . . . yes
N1 C1 C4 121(8) . . . yes
C2 C1 C4 124(8) . . . no
C1 C2 C3 102(8) . . . no
N2 C3 C2 110(6) . . . yes
N2 C3 C5 124(5) . . . yes
C2 C3 C5 125(7) . . . no
F1 C4 F2 110(16) . . . yes
F1 C4 F3 112(19) . . . yes
F1 C4 C1 109(11) . . . yes
F2 C4 F3 108(15) . . . yes
F2 C4 C1 110(15) . . . yes
F3 C4 C1 109(14) . . . yes
F4 C5 F5 110(11) . . . yes
F4 C5 F6 111(7) . . . yes
F4 C5 C3 108(6) . . . yes
F5 C5 F6 111(8) . . . yes
F5 C5 C3 109(6) . . . yes
F6 C5 C3 108(8) . . . yes
N3 C6 C7 110.2(11) . . . yes
N3 C6 C8 123.3(15) . . . yes
C7 C6 C8 126.3(14) . . . no
C6 C7 C6 99.2(11) . . 2_555 no
F7 C8 F8 110(3) . . . yes
F7 C8 F9 110(3) . . . yes
F7 C8 C6 109(3) . . . yes
F8 C8 F9 110(3) . . . yes
F8 C8 C6 109(2) . . . yes
F9 C8 C6 109(2) . . . yes
Ag1 C9 C9 73.1(7) . . 2_555 yes
Ag2 C10 C11 73(3) . . . yes
Ag2 C11 C10 73(3) . . . yes
C1 C2 H2 128(14) . . . no
C3 C2 H2 127(11) . . . no
C6 C7 H7 130.4(7) . . . no
C6 C7 H7 130.4(7) 2_555 . . no
Ag1 C9 H9A 117(3) . . . no
Ag1 C9 H9B 117(3) . . . no
H9A C9 H9B 113(6) . . . no
C9 C9 H9A 115(5) 2_555 . . no
C9 C9 H9B 116(5) 2_555 . . no
Ag2 C10 H10A 118(6) . . . no
Ag2 C10 H10B 117(7) . . . no
C11 C10 H10A 115(7) . . . no
C11 C10 H10B 115(7) . . . no
H10A C10 H10B 114(9) . . . no
Ag2 C11 H11A 117(6) . . . no
Ag2 C11 H11B 117(5) . . . no
C10 C11 H11A 116(6) . . . no
C10 C11 H11B 115(7) . . . no
H11A C11 H11B 114(6) . . . no



_pd_block_diffractogram_id       AgH_C2H4_trimer_S6c
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rad679a_b
_database_code_depnum_ccdc_archive 'CCDC 2256900'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Ag2 F18 N4'
_chemical_formula_sum            'C16 H8 Ag2 F18 N4'
_chemical_formula_weight         814.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   18.4248(8)
_cell_length_b                   29.1743(13)
_cell_length_c                   8.8130(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4737.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.570
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_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_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.077
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)

