# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_216Re
_database_code_depnum_ccdc_archive 'CCDC 1874199'
_audit_update_record             
;
2018-10-19 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 Ag N9 O5 Re'
_chemical_formula_weight         773.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0819(3)
_cell_length_b                   11.3685(4)
_cell_length_c                   13.9457(6)
_cell_angle_alpha                103.728(4)
_cell_angle_beta                 98.178(4)
_cell_angle_gamma                112.943(4)
_cell_volume                     1242.94(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5271
_cell_measurement_theta_min      4.451
_cell_measurement_theta_max      73.612

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    16.152
_shelx_estimated_absorpt_T_min   0.141
_shelx_estimated_absorpt_T_max   0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8212
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.381
_diffrn_reflns_theta_max         73.824
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4857
_reflns_number_gt                4393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+5.5342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4857
_refine_ls_number_parameters     311
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1419
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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 0.76178(5) 0.69744(4) 0.60634(3) 0.03064(14) Uani 1 1 d . . . . .
C1 C 0.0100(10) 0.6015(8) 0.7571(7) 0.0500(19) Uani 1 1 d . . . . .
H1 H -0.0600 0.5099 0.7272 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1507(10) 0.6535(8) 0.8310(7) 0.053(2) Uani 1 1 d . . . . .
H2 H 0.1951 0.6058 0.8613 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1091(8) 0.8143(7) 0.7904(5) 0.0344(14) Uani 1 1 d . . . . .
H3 H 0.1229 0.8993 0.7892 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3611(7) 0.8942(6) 0.9269(5) 0.0259(11) Uani 1 1 d . . . . .
C5 C 0.5177(7) 0.9027(6) 0.9282(4) 0.0242(11) Uani 1 1 d . . . . .
C6 C 0.6551(7) 1.0066(6) 1.0005(5) 0.0278(12) Uani 1 1 d . . . . .
H6 H 0.7595 1.0108 1.0008 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5971(8) 0.8256(7) 0.7710(5) 0.0311(13) Uani 1 1 d . . . . .
H7 H 0.6169 0.9020 0.7514 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5775(11) 0.6336(7) 0.7769(6) 0.0468(18) Uani 1 1 d . . . . .
H8 H 0.5794 0.5501 0.7594 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5343(12) 0.6844(8) 0.8586(7) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.5049 0.6457 0.9089 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7809(8) 0.4392(6) 0.4442(5) 0.0338(14) Uani 1 1 d . . . . .
H10 H 0.8485 0.4963 0.4142 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7506(8) 0.3091(6) 0.4269(5) 0.0322(13) Uani 1 1 d . . . . .
H11 H 0.7913 0.2608 0.3836 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6178(7) 0.3671(6) 0.5356(5) 0.0256(11) Uani 1 1 d . . . . .
H12 H 0.5497 0.3620 0.5799 0.031 Uiso 1 1 calc R U . . .
C13 C 0.5757(7) 0.1306(5) 0.4934(4) 0.0215(10) Uani 1 1 d . . . . .
C14 C 0.4064(7) 0.0695(5) 0.4856(4) 0.0226(11) Uani 1 1 d . . . . .
H14 H 0.3430 0.1151 0.4757 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3324(7) -0.0593(5) 0.4927(4) 0.0210(10) Uani 1 1 d . . . . .
C16 C 0.0402(8) -0.2064(7) 0.3904(5) 0.0368(14) Uani 1 1 d . . . . .
H16 H 0.0593 -0.2348 0.3272 0.044 Uiso 1 1 calc R U . . .
C17 C -0.1083(8) -0.2414(7) 0.4131(6) 0.0375(15) Uani 1 1 d . . . . .
H17 H -0.2103 -0.2999 0.3666 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0746(7) -0.1052(6) 0.5521(5) 0.0282(12) Uani 1 1 d . . . . .
H18 H 0.1257 -0.0501 0.6197 0.034 Uiso 1 1 calc R U . . .
C19 C 0.900(4) 0.649(3) -0.0125(18) 0.260(17) Uiso 1 1 d D . . . .
H19A H 0.9478 0.7013 -0.0542 0.391 Uiso 1 1 calc R U . . .
H19B H 0.7947 0.5754 -0.0524 0.391 Uiso 1 1 calc R U . . .
H19C H 0.9723 0.6132 0.0120 0.391 Uiso 1 1 calc R U . . .
C20 C 0.766(3) 0.638(2) 0.1119(19) 0.184(10) Uiso 1 1 d D . . . .
H20A H 0.8244 0.5980 0.1451 0.276 Uiso 1 1 calc R U . . .
H20B H 0.6754 0.5689 0.0562 0.276 Uiso 1 1 calc R U . . .
H20C H 0.7239 0.6831 0.1600 0.276 Uiso 1 1 calc R U . . .
C21 C 0.949(3) 0.877(2) 0.109(2) 0.33(2) Uiso 1 1 d D . . . .
H21 H 1.0204 0.9436 0.0873 0.394 Uiso 1 1 calc R U . . .
N1 N -0.0165(7) 0.7019(6) 0.7318(4) 0.0374(13) Uani 1 1 d . . . . .
N2 N 0.2176(7) 0.7926(5) 0.8534(4) 0.0286(10) Uani 1 1 d . . . . .
N3 N 0.5421(6) 0.8061(5) 0.8530(4) 0.0266(10) Uani 1 1 d . . . . .
N4 N 0.6189(7) 0.7224(5) 0.7221(4) 0.0319(11) Uani 1 1 d . . . . .
N5 N 0.6980(7) 0.4764(5) 0.5123(4) 0.0285(10) Uani 1 1 d . . . . .
N6 N 0.6468(6) 0.2621(5) 0.4867(4) 0.0244(10) Uani 1 1 d . . . . .
N7 N 0.1565(6) -0.1201(4) 0.4806(4) 0.0236(9) Uani 1 1 d . . . . .
N8 N -0.0866(6) -0.1779(5) 0.5151(4) 0.0295(11) Uani 1 1 d . . . . .
N9 N 0.8758(13) 0.7329(13) 0.0737(9) 0.097(3) Uiso 1 1 d D . . . .
O1 O 0.5972(11) 0.2845(8) 0.9247(5) 0.074(2) Uani 1 1 d . . . . .
O2 O 0.5032(16) 0.3006(9) 0.7302(7) 0.103(3) Uani 1 1 d . . . . .
O3 O 0.4342(18) 0.0491(10) 0.7541(8) 0.138(5) Uani 1 1 d . . . . .
O4 O 0.7436(17) 0.219(2) 0.7746(10) 0.202(9) Uani 1 1 d . . . . .
O5 O 0.879(4) 0.880(4) 0.180(2) 0.39(2) Uiso 1 1 d D . . . .
Re1 Re 0.56739(5) 0.21436(4) 0.79698(3) 0.04770(15) Uani 1 1 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 N4 2.244(5) . ?
Ag1 N8 2.314(5) 1_665 ?
Ag1 N5 2.335(5) . ?
Ag1 N1 2.449(5) 1_655 ?
C1 C2 1.339(11) . ?
C1 N1 1.366(10) . ?
C1 H1 0.9300 . ?
C2 N2 1.389(9) . ?
C2 H2 0.9300 . ?
C3 N1 1.306(9) . ?
C3 N2 1.360(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.396(8) 2_677 ?
C4 C5 1.384(8) . ?
C4 N2 1.403(8) . ?
C5 C6 1.377(9) . ?
C5 N3 1.437(7) . ?
C6 C4 1.396(8) 2_677 ?
C6 H6 0.9300 . ?
C7 N4 1.312(8) . ?
C7 N3 1.343(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.334(10) . ?
C8 N4 1.377(9) . ?
C8 H8 0.9300 . ?
C9 N3 1.379(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(8) . ?
C10 N5 1.382(8) . ?
C10 H10 0.9300 . ?
C11 N6 1.383(7) . ?
C11 H11 0.9300 . ?
C12 N5 1.316(8) . ?
C12 N6 1.368(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.396(8) 2_656 ?
C13 C14 1.394(7) . ?
C13 N6 1.410(7) . ?
C14 C15 1.388(7) . ?
C14 H14 0.9300 . ?
C15 C13 1.396(8) 2_656 ?
C15 N7 1.437(7) . ?
C16 C17 1.357(9) . ?
C16 N7 1.374(8) . ?
C16 H16 0.9300 . ?
C17 N8 1.380(9) . ?
C17 H17 0.9300 . ?
C18 N8 1.316(8) . ?
C18 N7 1.343(8) . ?
C18 H18 0.9300 . ?
C19 N9 1.449(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N9 1.424(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O5 1.249(19) . ?
C21 N9 1.433(19) . ?
C21 H21 0.9300 . ?
N1 Ag1 2.449(5) 1_455 ?
N8 Ag1 2.314(5) 1_445 ?
O1 Re1 1.704(7) . ?
O2 Re1 1.701(8) . ?
O3 Re1 1.685(10) . ?
O4 Re1 1.658(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N8 138.38(19) . 1_665 ?
N4 Ag1 N5 116.56(19) . . ?
N8 Ag1 N5 102.69(19) 1_665 . ?
N4 Ag1 N1 92.6(2) . 1_655 ?
N8 Ag1 N1 100.9(2) 1_665 1_655 ?
N5 Ag1 N1 90.25(19) . 1_655 ?
C2 C1 N1 110.5(7) . . ?
C2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
C1 C2 N2 106.5(6) . . ?
C1 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
N1 C3 N2 112.2(6) . . ?
N1 C3 H3 123.9 . . ?
N2 C3 H3 123.9 . . ?
C6 C4 C5 118.9(6) 2_677 . ?
C6 C4 N2 118.2(5) 2_677 . ?
C5 C4 N2 122.9(5) . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 N3 118.2(5) . . ?
C4 C5 N3 121.2(5) . . ?
C5 C6 C4 120.5(5) . 2_677 ?
C5 C6 H6 119.8 . . ?
C4 C6 H6 119.8 2_677 . ?
N4 C7 N3 110.9(6) . . ?
N4 C7 H7 124.6 . . ?
N3 C7 H7 124.6 . . ?
C9 C8 N4 110.3(6) . . ?
C9 C8 H8 124.9 . . ?
N4 C8 H8 124.9 . . ?
C8 C9 N3 105.7(6) . . ?
C8 C9 H9 127.1 . . ?
N3 C9 H9 127.1 . . ?
C11 C10 N5 111.0(5) . . ?
C11 C10 H10 124.5 . . ?
N5 C10 H10 124.5 . . ?
C10 C11 N6 105.8(5) . . ?
C10 C11 H11 127.1 . . ?
N6 C11 H11 127.1 . . ?
N5 C12 N6 111.8(5) . . ?
N5 C12 H12 124.1 . . ?
N6 C12 H12 124.1 . . ?
C15 C13 C14 118.7(5) 2_656 . ?
C15 C13 N6 122.8(5) 2_656 . ?
C14 C13 N6 118.5(5) . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C13 121.2(5) . 2_656 ?
C14 C15 N7 118.1(5) . . ?
C13 C15 N7 120.7(5) 2_656 . ?
C17 C16 N7 105.5(6) . . ?
C17 C16 H16 127.2 . . ?
N7 C16 H16 127.2 . . ?
C16 C17 N8 110.3(6) . . ?
C16 C17 H17 124.8 . . ?
N8 C17 H17 124.8 . . ?
N8 C18 N7 112.0(6) . . ?
N8 C18 H18 124.0 . . ?
N7 C18 H18 124.0 . . ?
N9 C19 H19A 109.4 . . ?
N9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 N9 93(2) . . ?
O5 C21 H21 133.7 . . ?
N9 C21 H21 133.7 . . ?
C3 N1 C1 105.6(6) . . ?
C3 N1 Ag1 122.3(5) . 1_455 ?
C1 N1 Ag1 132.1(5) . 1_455 ?
C3 N2 C2 105.3(6) . . ?
C3 N2 C4 125.0(5) . . ?
C2 N2 C4 129.7(6) . . ?
C7 N3 C9 107.4(5) . . ?
C7 N3 C5 125.8(5) . . ?
C9 N3 C5 126.3(5) . . ?
C7 N4 C8 105.7(5) . . ?
C7 N4 Ag1 132.3(5) . . ?
C8 N4 Ag1 119.6(4) . . ?
C12 N5 C10 104.9(5) . . ?
C12 N5 Ag1 126.4(4) . . ?
C10 N5 Ag1 125.6(4) . . ?
C12 N6 C11 106.5(5) . . ?
C12 N6 C13 125.6(5) . . ?
C11 N6 C13 127.9(5) . . ?
C18 N7 C16 107.3(5) . . ?
C18 N7 C15 127.9(5) . . ?
C16 N7 C15 124.8(5) . . ?
C18 N8 C17 104.8(5) . . ?
C18 N8 Ag1 119.9(4) . 1_445 ?
C17 N8 Ag1 118.3(4) . 1_445 ?
C21 N9 C19 126.5(14) . . ?
C21 N9 C20 130.2(14) . . ?
C19 N9 C20 103(2) . . ?
O4 Re1 O3 104.4(9) . . ?
O4 Re1 O1 109.5(6) . . ?
O3 Re1 O1 112.1(5) . . ?
O4 Re1 O2 109.1(8) . . ?
O3 Re1 O2 111.0(6) . . ?
O1 Re1 O2 110.4(4) . . ?

_refine_diff_density_max         2.252
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.183

####################################################################### 
# 
# 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_216
_database_code_depnum_ccdc_archive 'CCDC 1874200'
_audit_update_record             
;
2018-10-19 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H14 Ag N8, C F3 O3 S, 0.5(C2 H3 N)'
_chemical_formula_sum            'C20 H15.50 Ag F3 N8.50 O3 S'
_chemical_formula_weight         619.84
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7133(5)
_cell_length_b                   12.3600(7)
_cell_length_c                   13.3642(8)
_cell_angle_alpha                113.788(6)
_cell_angle_beta                 93.665(5)
_cell_angle_gamma                107.309(5)
_cell_volume                     1229.18(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3882
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.2870
_cell_measurement_theta_min      2.4910
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8892
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0740819000
_diffrn_orient_matrix_UB_12      -0.0139310000
_diffrn_orient_matrix_UB_13      -0.0357968000
_diffrn_orient_matrix_UB_21      0.0071716000
_diffrn_orient_matrix_UB_22      -0.0573248000
_diffrn_orient_matrix_UB_23      -0.0378566000
_diffrn_orient_matrix_UB_31      -0.0454748000
_diffrn_orient_matrix_UB_32      -0.0318834000
_diffrn_orient_matrix_UB_33      0.0283856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3592
_reflns_number_total             4327
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.893
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1160P)²+10.3219P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2117
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-O2 = S1-O1 = S1-O3 = S1'-O2' = S1'-O3' = S1'-O1'
 1.45 with sigma of 0.01
 F2-C21 = F3-C21 = F1-C21 = F1'-C21' = F2'-C21' = F3'-C21'
 1.34 with sigma of 0.01
 S1-C21 = S1'-C21'
 1.75 with sigma of 0.005
 O2-C21
 2.65 with sigma of 0.01
 O2'-C21'
 2.65 with sigma of 0.01
 N9-C20
 1.22 with sigma of 0.01
 C20-C19
 1.52 with sigma of 0.01
 C19-N9
 2.75 with sigma of 0.01
 O3'-O1' \\sim O1'-O2'
 with sigma of 0.001
 O2'-O3' \\sim O3'-O1'
 with sigma of 0.001
 F3-F1 \\sim F1-F2
 with sigma of 0.001
 F2-F3 \\sim F3-F1
 with sigma of 0.001
 O1-O2 \\sim O2-O3
 with sigma of 0.001
 O3-O1 \\sim O1-O2
 with sigma of 0.001
 F3'-F1' \\sim F1'-F2'
 with sigma of 0.001
 F2'-F3' \\sim F3'-F1'
 with sigma of 0.001
 S1-O2' \\sim C21'-O3'
 with sigma of 0.001
 O3'-C21' \\sim C21'-O1'
 with sigma of 0.001
 O1'-C21' \\sim C21'-O2'
 with sigma of 0.001
 F3'-S1' \\sim S1'-F2'
 with sigma of 0.001
 F3'-S1' \\sim S1'-F1'
 with sigma of 0.001
 F1'-S1' \\sim S1'-F2'
 with sigma of 0.001
 O3-C21 \\sim C21-O2
 with sigma of 0.001
 O2-C21 \\sim C21-O1
 with sigma of 0.001
 O1-C21 \\sim C21-O3
 with sigma of 0.001
 F3-S1 \\sim S1-F2
 with sigma of 0.001
 F2-S1 \\sim S1-F1
 with sigma of 0.001
 F1-S1 \\sim S1-F3
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim N9: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(F3') \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(F1')
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(S1') \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(O1') \\sim Ueq, Uanis(O3')
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(O2') \\sim Ueq, Uanis(F2) \\sim Ueq: with
sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(N9) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.002
Uanis(C21) = Uanis(S1')
Uanis(F3') = Uanis(O3)
Uanis(S1) = Uanis(C21')
Uanis(O2) = Uanis(F2')
Uanis(F1') = Uanis(O1)
Uanis(S1') = Uanis(C21)
Uanis(F2) = Uanis(O2')
Uanis(F1) = Uanis(O1')
Uanis(O3') = Uanis(F3)
4. Others
 Sof(S1')=Sof(O3')=Sof(O2')=Sof(O1')=Sof(F1')=Sof(F2')=Sof(F3')=Sof(C21')=1-
 FVAR(1)
 Sof(S1)=Sof(O3)=Sof(F1)=Sof(O1)=Sof(O2)=Sof(C21)=Sof(F3)=Sof(F2)=FVAR(1)
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) N9(0.5) C20(0.5)
5.a Riding coordinates:
 C19(H19A,H19B,H19C)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C7(H7), C9(H9), C2(H2), C14(H14), C8(H8), C3(H3), C1(H1),
 C16(H16), C11(H11), C18(H18), C10(H10), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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 0.74442(7) 0.01140(5) 0.67312(5) 0.0213(3) Uani 1 1 d . . . . .
S1 S 0.2308(6) 0.4058(4) 0.2003(4) 0.0386(15) Uani 0.481(6) 1 d D . P A 1
N3 N 0.8144(8) 0.6524(6) 0.5015(5) 0.0151(14) Uani 1 1 d . . . . .
N2 N 0.8354(8) 0.2648(6) 0.4951(5) 0.0140(13) Uani 1 1 d . . . . .
N6 N 0.5545(9) 0.2697(6) 0.9162(5) 0.0197(15) Uani 1 1 d . . . . .
N7 N 0.7379(8) 0.7169(6) 1.1701(6) 0.0186(14) Uani 1 1 d . . . . .
C12 C 0.5216(12) 0.0728(8) 0.8687(7) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.4864 -0.0080 0.8646 0.033 Uiso 1 1 calc R . . . .
N1 N 0.7506(8) 0.1168(6) 0.5522(6) 0.0215(15) Uani 1 1 d . . . . .
C5 C 0.8327(9) 0.4585(7) 0.4934(6) 0.0139(15) Uani 1 1 d . . . . .
H5 H 0.7196 0.4298 0.4883 0.017 Uiso 1 1 calc R . . . .
C6 C 0.9108(9) 0.5759(7) 0.4988(6) 0.0126(15) Uani 1 1 d . . . . .
C13 C 0.5298(10) 0.3880(7) 0.9573(7) 0.0185(17) Uani 1 1 d . . . . .
C4 C 0.9208(10) 0.3828(7) 0.4954(6) 0.0155(16) Uani 1 1 d . . . . .
C7 C 0.8514(10) 0.7755(7) 0.5759(6) 0.0157(16) Uani 1 1 d . . . . .
H7 H 0.9508 0.8259 0.6271 0.019 Uiso 1 1 calc R . . . .
C9 C 0.6554(10) 0.6098(7) 0.4429(7) 0.0179(17) Uani 1 1 d . . . . .
H9 H 0.5947 0.5290 0.3874 0.022 Uiso 1 1 calc R . . . .
C2 C 0.7028(9) 0.1682(7) 0.4141(7) 0.0178(17) Uani 1 1 d . . . . .
H2 H 0.6556 0.1654 0.3483 0.021 Uiso 1 1 calc R . . . .
C14 C 0.6463(10) 0.4929(7) 1.0400(7) 0.0197(17) Uani 1 1 d . . . . .
H14 H 0.7439 0.4885 1.0676 0.024 Uiso 1 1 calc R . . . .
C8 C 0.6069(10) 0.7104(7) 0.4832(7) 0.0199(17) Uani 1 1 d . . . . .
H8 H 0.5045 0.7100 0.4583 0.024 Uiso 1 1 calc R . . . .
C15 C 0.6185(10) 0.6075(7) 1.0835(7) 0.0193(17) Uani 1 1 d . . . . .
C3 C 0.6561(9) 0.0787(7) 0.4509(7) 0.0175(17) Uani 1 1 d . . . . .
H3 H 0.5706 0.0013 0.4121 0.021 Uiso 1 1 calc R . . . .
C1 C 0.8586(10) 0.2292(7) 0.5778(7) 0.0203(17) Uani 1 1 d . . . . .
H1 H 0.9395 0.2777 0.6430 0.024 Uiso 1 1 calc R . . . .
N5 N 0.6354(9) 0.1147(6) 0.8127(6) 0.0215(15) Uani 1 1 d . . . . .
C16 C 0.8940(10) 0.7753(8) 1.1651(7) 0.0217(18) Uani 1 1 d . . . . .
H16 H 0.9399 0.7484 1.1027 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4698(12) 0.1658(8) 0.9297(8) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.3911 0.1607 0.9731 0.035 Uiso 1 1 calc R . . . .
N8 N 0.9712(9) 0.8749(7) 1.2602(6) 0.0274(17) Uani 1 1 d . . . . .
C18 C 0.7161(11) 0.7872(8) 1.2732(7) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.6202 0.7718 1.3003 0.032 Uiso 1 1 calc R . . . .
O3 O 0.2749(14) 0.3272(12) 0.0993(9) 0.065(3) Uani 0.481(6) 1 d D U P A 1
F1 F -0.0511(13) 0.4218(12) 0.2490(10) 0.078(4) Uani 0.481(6) 1 d D U P A 1
O1 O 0.2863(15) 0.5395(8) 0.2242(11) 0.081(4) Uani 0.481(6) 1 d D U P A 1
O2 O 0.2767(14) 0.3861(12) 0.2973(8) 0.063(3) Uani 0.481(6) 1 d D U P A 1
N4 N 0.7288(8) 0.8134(6) 0.5661(5) 0.0169(14) Uani 1 1 d . . . . .
C10 C 0.6523(10) 0.2335(7) 0.8439(7) 0.0223(18) Uani 1 1 d . . . . .
H10 H 0.7223 0.2863 0.8194 0.027 Uiso 1 1 calc R . . . .
C17 C 0.8599(11) 0.8833(8) 1.3283(7) 0.0253(19) Uani 1 1 d . . . . .
H17 H 0.8804 0.9457 1.4012 0.030 Uiso 1 1 calc R . . . .
C21 C 0.0138(8) 0.3531(9) 0.1709(8) 0.068(2) Uani 0.481(6) 1 d D U P A 1
F3 F -0.0511(13) 0.3550(12) 0.0768(9) 0.077(4) Uani 0.481(6) 1 d D U P A 1
F2 F -0.0618(14) 0.2349(9) 0.1541(11) 0.100(5) Uani 0.481(6) 1 d D U P A 1
C19 C 0.517(3) 0.263(3) 0.249(2) 0.070(4) Uani 0.5 1 d D U P . .
H19A H 0.5268 0.2774 0.3262 0.106 Uiso 0.5 1 d R . P . .
H19B H 0.5405 0.3417 0.2456 0.106 Uiso 0.5 1 d R . P . .
H19C H 0.5941 0.2240 0.2174 0.106 Uiso 0.5 1 d R . P . .
N9 N 0.214(3) 0.103(2) 0.1148(19) 0.074(4) Uani 0.5 1 d D U P . .
C20 C 0.343(3) 0.175(3) 0.185(2) 0.073(4) Uani 0.5 1 d D U P . .
S1' S 0.0186(8) 0.4163(6) 0.1476(5) 0.068(2) Uani 0.519(6) 1 d D U P A 2
O3' O 0.0385(16) 0.4909(11) 0.0875(9) 0.077(4) Uani 0.519(6) 1 d D U P A 2
O2' O -0.0632(12) 0.2799(9) 0.0683(9) 0.100(5) Uani 0.519(6) 1 d D U P A 2
O1' O -0.0832(12) 0.4498(12) 0.2298(10) 0.078(4) Uani 0.519(6) 1 d D U P A 2
F1' F 0.2861(12) 0.5567(8) 0.2824(8) 0.081(4) Uani 0.519(6) 1 d D U P A 2
F2' F 0.1793(13) 0.3646(9) 0.2720(8) 0.063(3) Uani 0.519(6) 1 d D U P A 2
F3' F 0.2907(11) 0.3900(10) 0.1347(9) 0.065(3) Uani 0.519(6) 1 d D U P A 2
C21' C 0.2111(8) 0.4358(7) 0.2168(7) 0.0386(15) Uani 0.519(6) 1 d D . P A 2


_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 2.446(7) . ?
Ag1 N5 2.245(6) . ?
Ag1 N8 2.354(7) 2_767 ?
Ag1 N4 2.237(6) 1_545 ?
S1 O3 1.464(8) . ?
S1 O1 1.464(8) . ?
S1 O2 1.465(8) . ?
S1 C21 1.767(5) . ?
N3 C6 1.432(9) . ?
N3 C7 1.362(9) . ?
N3 C9 1.380(11) . ?
N2 C4 1.425(9) . ?
N2 C2 1.381(11) . ?
N2 C1 1.369(10) . ?
N6 C13 1.428(10) . ?
N6 C11 1.367(11) . ?
N6 C10 1.357(10) . ?
N7 C15 1.413(11) . ?
N7 C16 1.357(10) . ?
N7 C18 1.362(10) . ?
C12 H12 0.9300 . ?
C12 N5 1.383(11) . ?
C12 C11 1.337(12) . ?
N1 C3 1.358(11) . ?
N1 C1 1.315(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(10) . ?
C5 C4 1.382(10) . ?
C6 C4 1.388(11) 2_766 ?
C13 C14 1.361(12) . ?
C13 C15 1.395(12) 2_667 ?
C4 C6 1.388(11) 2_766 ?
C7 H7 0.9300 . ?
C7 N4 1.307(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.347(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(11) . ?
C8 H8 0.9300 . ?
C8 N4 1.373(11) . ?
C15 C13 1.395(12) 2_667 ?
C3 H3 0.9300 . ?
C1 H1 0.9300 . ?
N5 C10 1.313(10) . ?
C16 H16 0.9300 . ?
C16 N8 1.311(11) . ?
C11 H11 0.9300 . ?
N8 Ag1 2.354(7) 2_767 ?
N8 C17 1.369(11) . ?
C18 H18 0.9300 . ?
C18 C17 1.347(13) . ?
F1 C21 1.332(9) . ?
N4 Ag1 2.237(6) 1_565 ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C21 F3 1.358(9) . ?
C21 F2 1.326(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9601 . ?
C19 H19C 0.9599 . ?
C19 C20 1.526(9) . ?
N9 C20 1.235(9) . ?
S1' O3' 1.430(8) . ?
S1' O2' 1.490(8) . ?
S1' O1' 1.463(8) . ?
S1' C21' 1.762(5) . ?
F1' C21' 1.310(8) . ?
F2' C21' 1.343(9) . ?
F3' C21' 1.355(9) . ?

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
N5 Ag1 N1 103.8(2) . . ?
N5 Ag1 N8 103.1(3) . 2_767 ?
N8 Ag1 N1 87.6(3) 2_767 . ?
N4 Ag1 N1 107.5(2) 1_545 . ?
N4 Ag1 N5 139.1(2) 1_545 . ?
N4 Ag1 N8 103.9(2) 1_545 2_767 ?
O3 S1 O1 113.1(5) . . ?
O3 S1 O2 113.0(5) . . ?
O3 S1 C21 105.6(5) . . ?
O1 S1 O2 113.0(5) . . ?
O1 S1 C21 105.6(5) . . ?
O2 S1 C21 105.6(5) . . ?
C7 N3 C6 125.9(7) . . ?
C7 N3 C9 107.1(6) . . ?
C9 N3 C6 126.1(6) . . ?
C2 N2 C4 125.7(7) . . ?
C1 N2 C4 127.2(7) . . ?
C1 N2 C2 106.8(6) . . ?
C11 N6 C13 127.0(7) . . ?
C10 N6 C13 126.1(7) . . ?
C10 N6 C11 106.4(6) . . ?
C16 N7 C15 126.7(6) . . ?
C16 N7 C18 106.7(7) . . ?
C18 N7 C15 126.5(7) . . ?
N5 C12 H12 125.1 . . ?
C11 C12 H12 125.1 . . ?
C11 C12 N5 109.9(7) . . ?
C3 N1 Ag1 131.0(5) . . ?
C1 N1 Ag1 122.8(6) . . ?
C1 N1 C3 106.2(7) . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C5 C6 N3 118.1(7) . . ?
C5 C6 C4 119.4(7) . 2_766 ?
C4 C6 N3 122.5(7) 2_766 . ?
C14 C13 N6 119.8(7) . . ?
C14 C13 C15 120.8(7) . 2_667 ?
C15 C13 N6 119.3(7) 2_667 . ?
C5 C4 N2 118.3(7) . . ?
C5 C4 C6 120.1(7) . 2_766 ?
C6 C4 N2 121.6(7) 2_766 . ?
N3 C7 H7 124.5 . . ?
N4 C7 N3 111.1(7) . . ?
N4 C7 H7 124.5 . . ?
N3 C9 H9 127.4 . . ?
C8 C9 N3 105.2(7) . . ?
C8 C9 H9 127.4 . . ?
N2 C2 H2 127.3 . . ?
C3 C2 N2 105.4(7) . . ?
C3 C2 H2 127.3 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(8) . . ?
C15 C14 H14 120.2 . . ?
C9 C8 H8 124.5 . . ?
C9 C8 N4 110.9(7) . . ?
N4 C8 H8 124.5 . . ?
C13 C15 N7 120.3(7) 2_667 . ?
C13 C15 C14 119.5(8) 2_667 . ?
C14 C15 N7 120.2(7) . . ?
N1 C3 H3 124.5 . . ?
C2 C3 N1 111.0(7) . . ?
C2 C3 H3 124.5 . . ?
N2 C1 H1 124.7 . . ?
N1 C1 N2 110.6(7) . . ?
N1 C1 H1 124.7 . . ?
C12 N5 Ag1 131.9(5) . . ?
C10 N5 Ag1 122.0(5) . . ?
C10 N5 C12 105.2(6) . . ?
N7 C16 H16 124.6 . . ?
N8 C16 N7 110.8(7) . . ?
N8 C16 H16 124.6 . . ?
N6 C11 H11 126.5 . . ?
C12 C11 N6 107.0(7) . . ?
C12 C11 H11 126.5 . . ?
C16 N8 Ag1 128.9(6) . 2_767 ?
C16 N8 C17 106.2(7) . . ?
C17 N8 Ag1 123.1(6) . 2_767 ?
N7 C18 H18 126.6 . . ?
C17 C18 N7 106.9(7) . . ?
C17 C18 H18 126.6 . . ?
C7 N4 Ag1 121.6(5) . 1_565 ?
C7 N4 C8 105.6(6) . . ?
C8 N4 Ag1 132.8(5) . 1_565 ?
N6 C10 H10 124.2 . . ?
N5 C10 N6 111.5(7) . . ?
N5 C10 H10 124.2 . . ?
N8 C17 H17 125.3 . . ?
C18 C17 N8 109.4(7) . . ?
C18 C17 H17 125.3 . . ?
F1 C21 S1 115.0(6) . . ?
F1 C21 F3 103.2(7) . . ?
F3 C21 S1 113.6(6) . . ?
F2 C21 S1 115.3(7) . . ?
F2 C21 F1 104.9(7) . . ?
F2 C21 F3 103.5(7) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.4 . . ?
C20 C19 H19C 109.6 . . ?
N9 C20 C19 168(3) . . ?
O3' S1' O2' 109.8(5) . . ?
O3' S1' O1' 111.4(6) . . ?
O3' S1' C21' 110.7(5) . . ?
O2' S1' C21' 107.8(5) . . ?
O1' S1' O2' 108.0(5) . . ?
O1' S1' C21' 109.1(5) . . ?
F1' C21' S1' 107.7(6) . . ?
F1' C21' F2' 113.5(6) . . ?
F1' C21' F3' 112.7(6) . . ?
F2' C21' S1' 106.2(5) . . ?
F2' C21' F3' 110.6(6) . . ?
F3' C21' S1' 105.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C3 C2 179.8(5) . . . . ?
Ag1 N1 C1 N2 179.3(4) . . . . ?
Ag1 N5 C10 N6 169.9(5) . . . . ?
Ag1 N8 C17 C18 -165.2(6) 2_767 . . . ?
N3 C7 N4 Ag1 -179.2(4) . . . 1_565 ?
N3 C7 N4 C8 0.9(8) . . . . ?
N3 C9 C8 N4 -1.0(9) . . . . ?
N2 C2 C3 N1 1.7(8) . . . . ?
N6 C13 C14 C15 -177.2(7) . . . . ?
N7 C16 N8 Ag1 163.0(6) . . . 2_767 ?
N7 C16 N8 C17 -1.7(10) . . . . ?
N7 C18 C17 N8 0.8(10) . . . . ?
C12 N5 C10 N6 -0.4(10) . . . . ?
C6 N3 C7 N4 -171.2(6) . . . . ?
C6 N3 C9 C8 171.2(7) . . . . ?
C6 C5 C4 N2 176.9(7) . . . . ?
C6 C5 C4 C6 -1.0(12) . . . 2_766 ?
C13 N6 C11 C12 173.9(8) . . . . ?
C13 N6 C10 N5 -173.1(8) . . . . ?
C13 C14 C15 N7 179.5(7) . . . . ?
C13 C14 C15 C13 1.2(13) . . . 2_667 ?
C4 N2 C2 C3 -176.6(6) . . . . ?
C4 N2 C1 N1 175.8(6) . . . . ?
C4 C5 C6 N3 -177.3(7) . . . . ?
C4 C5 C6 C4 1.0(12) . . . 2_766 ?
C7 N3 C6 C5 130.1(8) . . . . ?
C7 N3 C6 C4 -48.1(11) . . . 2_766 ?
C7 N3 C9 C8 1.5(8) . . . . ?
C9 N3 C6 C5 -37.7(10) . . . . ?
C9 N3 C6 C4 144.1(8) . . . 2_766 ?
C9 N3 C7 N4 -1.6(8) . . . . ?
C9 C8 N4 Ag1 -179.7(5) . . . 1_565 ?
C9 C8 N4 C7 0.1(9) . . . . ?
C2 N2 C4 C5 58.3(10) . . . . ?
C2 N2 C4 C6 -123.8(8) . . . 2_766 ?
C2 N2 C1 N1 0.8(8) . . . . ?
C15 N7 C16 N8 179.5(7) . . . . ?
C15 N7 C18 C17 -179.1(8) . . . . ?
C15 C13 C14 C15 -1.2(13) 2_667 . . . ?
C3 N1 C1 N2 0.2(9) . . . . ?
C1 N2 C4 C5 -115.8(9) . . . . ?
C1 N2 C4 C6 62.1(10) . . . 2_766 ?
C1 N2 C2 C3 -1.5(8) . . . . ?
C1 N1 C3 C2 -1.2(9) . . . . ?
N5 C12 C11 N6 -2.0(11) . . . . ?
C16 N7 C15 C13 -119.9(9) . . . 2_667 ?
C16 N7 C15 C14 61.9(11) . . . . ?
C16 N7 C18 C17 -1.8(10) . . . . ?
C16 N8 C17 C18 0.5(10) . . . . ?
C11 N6 C13 C14 111.3(10) . . . . ?
C11 N6 C13 C15 -64.8(12) . . . 2_667 ?
C11 N6 C10 N5 -0.8(10) . . . . ?
C11 C12 N5 Ag1 -167.4(7) . . . . ?
C11 C12 N5 C10 1.5(11) . . . . ?
C18 N7 C15 C13 57.0(11) . . . 2_667 ?
C18 N7 C15 C14 -121.2(9) . . . . ?
C18 N7 C16 N8 2.2(10) . . . . ?
O3 S1 C21 F1 -173.5(9) . . . . ?
O3 S1 C21 F3 -54.9(9) . . . . ?
O3 S1 C21 F2 64.2(9) . . . . ?
O1 S1 C21 F1 -53.4(9) . . . . ?
O1 S1 C21 F3 65.1(9) . . . . ?
O1 S1 C21 F2 -175.7(9) . . . . ?
O2 S1 C21 F1 66.6(9) . . . . ?
O2 S1 C21 F3 -174.9(8) . . . . ?
O2 S1 C21 F2 -55.7(9) . . . . ?
C10 N6 C13 C14 -78.0(11) . . . . ?
C10 N6 C13 C15 105.9(10) . . . 2_667 ?
C10 N6 C11 C12 1.7(10) . . . . ?
O3' S1' C21' F1' 56.9(8) . . . . ?
O3' S1' C21' F2' 178.8(8) . . . . ?
O3' S1' C21' F3' -63.7(8) . . . . ?
O2' S1' C21' F1' 177.0(8) . . . . ?
O2' S1' C21' F2' -61.1(8) . . . . ?
O2' S1' C21' F3' 56.4(8) . . . . ?
O1' S1' C21' F1' -66.0(8) . . . . ?
O1' S1' C21' F2' 55.9(8) . . . . ?
O1' S1' C21' F3' 173.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_full_max 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.630
