# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_q1
_database_code_depnum_ccdc_archive 'CCDC 1945811'
loop_
_audit_author_name
_audit_author_address
'Zhiduo Chang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12.54 H13.94 Ag F5 N4.85 O2.85 S'
_chemical_formula_weight         513.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   35.9998(10)
_cell_length_b                   35.9998(10)
_cell_length_c                   7.8373(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8796.2(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.4347
_cell_measurement_theta_max      31.9379

_exptl_crystal_description       columnar
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             4570.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.205
_shelx_estimated_absorpt_T_min   0.198
_shelx_estimated_absorpt_T_max   0.447
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18182
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        24.991
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3444
_reflns_number_gt                2713
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1748P)²+60.1828P] 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         3436
_refine_ls_number_parameters     300
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2572
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 1.04117(2) 0.67440(2) 0.08375(8) 0.0670(4) Uani 1 1 d . . . . .
S2 S 0.98279(6) 0.60176(5) 0.0323(2) 0.0508(5) Uani 1 1 d . . . . .
N2 N 0.9763(2) 0.53406(18) -0.1192(7) 0.0514(14) Uani 1 1 d . . . . .
H2A H 0.948512 0.523867 -0.110139 0.062 Uiso 1 1 calc R U . . .
C1 C 1.0043(2) 0.5726(2) -0.0557(7) 0.0468(15) Uani 1 1 d . . . . .
N1 N 1.0451(2) 0.5857(2) -0.0628(7) 0.0563(15) Uani 1 1 d . . . . .
H5A H 1.054037 0.569298 -0.108899 0.068 Uiso 1 1 calc R U . . .
H5B H 1.063758 0.611019 -0.021382 0.068 Uiso 1 1 calc R U . . .
N4 N 1.0076(2) 0.4032(2) -0.5487(7) 0.0591(16) Uani 1 1 d . . . . .
C2 C 0.9640(3) 0.4757(2) -0.2671(8) 0.0560(18) Uani 1 1 d . . . . .
H7A H 0.934255 0.466264 -0.258011 0.067 Uiso 1 1 calc R U . . .
N3 N 0.9920(2) 0.51087(19) -0.1986(6) 0.0507(14) Uani 1 1 d . . . . .
C3 C 0.9793(3) 0.4501(2) -0.3615(8) 0.0552(18) Uani 1 1 d . . . . .
C7 C 1.0222(3) 0.4633(3) -0.3778(9) 0.065(2) Uani 1 1 d . . . . .
H10A H 1.043078 0.488981 -0.324119 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9503(3) 0.4122(2) -0.4393(9) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.920300 0.401492 -0.430408 0.075 Uiso 1 1 calc R U . . .
C6 C 1.0349(3) 0.4398(3) -0.4698(9) 0.0616(19) Uani 1 1 d . . . . .
H14A H 1.064761 0.449839 -0.478990 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9660(3) 0.3898(2) -0.5312(9) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.945999 0.363629 -0.584273 0.074 Uiso 1 1 calc R U . . .
O1 O 1.1080(2) 0.6655(2) 0.0573(9) 0.0840(19) Uani 1 1 d . . . . .
O2 O 1.1649(2) 0.7216(2) 0.1758(12) 0.095(2) Uani 1 1 d . . . . .
C11 C 1.1425(7) 0.6840(7) 0.120(3) 0.167(5) Uani 1 1 d D U . . .
F1 F 1.1336(4) 0.6119(4) 0.1597(19) 0.224(5) Uani 1 1 d D U . . .
C12 C 1.1593(4) 0.6548(4) 0.185(2) 0.241(5) Uani 1 1 d D U . . .
C23 C 1.1995(5) 0.6664(5) 0.083(2) 0.257(5) Uani 0.611(11) 1 d D U P A 1
F22 F 1.1707(8) 0.6607(7) 0.358(2) 0.258(6) Uani 0.611(11) 1 d D U P A 1
F23 F 1.2183(7) 0.6421(7) 0.112(3) 0.268(6) Uani 0.611(11) 1 d D U P A 1
F24 F 1.2324(5) 0.7078(5) 0.101(3) 0.262(6) Uani 0.611(11) 1 d D U P A 1
F25 F 1.1925(8) 0.6630(8) -0.092(2) 0.277(7) Uani 0.611(11) 1 d D U P A 1
C33 C 1.1943(6) 0.6522(6) 0.283(2) 0.260(5) Uani 0.389(11) 1 d D U P A 2
F32 F 1.1834(8) 0.6582(10) 0.041(3) 0.256(5) Uani 0.389(11) 1 d D U P A 2
F33 F 1.1854(10) 0.6406(11) 0.452(2) 0.261(7) Uani 0.389(11) 1 d D U P A 2
F34 F 1.2318(6) 0.6918(8) 0.292(4) 0.266(6) Uani 0.389(11) 1 d D U P A 2
F35 F 1.2070(10) 0.6251(10) 0.220(4) 0.264(6) Uani 0.389(11) 1 d D U P A 2
O01 O 1.1011(6) 0.5610(8) -0.211(3) 0.233(10) Uani 0.848(19) 1 d . U P . .
N01 N 1.1516(11) 0.5496(11) -0.274(3) 0.287(11) Uani 0.848(19) 1 d D U P . .
C01 C 1.1289(11) 0.5607(14) -0.208(5) 0.251(11) Uani 0.848(19) 1 d . U P . .
H01A H 1.143543 0.576047 -0.108434 0.301 Uiso 0.848(19) 1 calc R U P . .
C03 C 1.1552(13) 0.5627(11) -0.456(4) 0.298(13) Uani 0.848(19) 1 d D U P . .
H03A H 1.173662 0.554357 -0.516812 0.448 Uiso 0.848(19) 1 calc R U P . .
H03B H 1.126600 0.548477 -0.508277 0.448 Uiso 0.848(19) 1 calc R U P . .
H03C H 1.167569 0.593873 -0.463104 0.448 Uiso 0.848(19) 1 calc R U P . .
C02 C 1.1479(9) 0.5067(9) -0.284(4) 0.300(13) Uani 0.848(19) 1 d D U P . .
H02A H 1.172270 0.508828 -0.348056 0.450 Uiso 0.848(19) 1 calc R U P . .
H02B H 1.147817 0.496169 -0.168530 0.450 Uiso 0.848(19) 1 calc R U P . .
H02C H 1.121112 0.486655 -0.342021 0.450 Uiso 0.848(19) 1 calc R U P . .


_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 2.322(6) 14_564 ?
Ag1 S2 2.4336(18) . ?
Ag1 S2 2.5397(18) 5_655 ?
Ag1 O1 2.588(6) . ?
S2 C1 1.730(7) . ?
N2 C1 1.338(9) . ?
N2 N3 1.370(8) . ?
C1 N1 1.299(9) . ?
N4 C5 1.330(12) . ?
N4 C6 1.338(10) . ?
C2 N3 1.277(10) . ?
C2 C3 1.487(10) . ?
C3 C7 1.378(12) . ?
C3 C4 1.380(11) . ?
C7 C6 1.351(11) . ?
C4 C5 1.394(11) . ?
O1 C11 1.19(3) . ?
O2 C11 1.26(3) . ?
C11 C12 1.536(9) . ?
F1 C12 1.361(10) . ?
C12 F32 1.395(10) . ?
C12 F22 1.400(10) . ?
C12 C33 1.518(9) . ?
C12 C23 1.519(9) . ?
C23 F23 1.364(9) . ?
C23 F24 1.371(9) . ?
C23 F25 1.393(9) . ?
C33 F35 1.362(9) . ?
C33 F33 1.376(9) . ?
C33 F34 1.391(9) . ?
O01 C01 1.00(3) . ?
N01 C01 1.19(3) . ?
N01 C02 1.487(10) . ?
N01 C03 1.489(10) . ?

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 S2 125.15(15) 14_564 . ?
N4 Ag1 S2 103.40(15) 14_564 5_655 ?
S2 Ag1 S2 128.17(7) . 5_655 ?
N4 Ag1 O1 90.1(3) 14_564 . ?
S2 Ag1 O1 102.16(16) . . ?
S2 Ag1 O1 93.98(16) 5_655 . ?
C1 S2 Ag1 108.1(3) . . ?
C1 S2 Ag1 96.1(2) . 9_664 ?
Ag1 S2 Ag1 90.17(6) . 9_664 ?
C1 N2 N3 118.3(6) . . ?
N1 C1 N2 119.3(6) . . ?
N1 C1 S2 124.3(6) . . ?
N2 C1 S2 116.4(5) . . ?
C5 N4 C6 116.6(7) . . ?
C5 N4 Ag1 122.5(5) . 15_544 ?
C6 N4 Ag1 119.5(6) . 15_544 ?
N3 C2 C3 118.0(8) . . ?
C2 N3 N2 115.6(7) . . ?
C7 C3 C4 117.6(7) . . ?
C7 C3 C2 122.3(7) . . ?
C4 C3 C2 120.1(8) . . ?
C6 C7 C3 120.4(8) . . ?
C3 C4 C5 118.3(8) . . ?
N4 C6 C7 123.4(8) . . ?
N4 C5 C4 123.6(8) . . ?
C11 O1 Ag1 132.7(10) . . ?
O1 C11 O2 132.3(9) . . ?
O1 C11 C12 114.7(17) . . ?
O2 C11 C12 111.2(19) . . ?
F1 C12 F32 91.1(15) . . ?
F1 C12 F22 107.3(12) . . ?
F1 C12 C33 96.9(11) . . ?
F32 C12 C33 85.2(14) . . ?
F1 C12 C23 104.3(10) . . ?
F22 C12 C23 107.6(12) . . ?
F1 C12 C11 116.7(13) . . ?
F32 C12 C11 96.2(18) . . ?
F22 C12 C11 113.8(19) . . ?
C33 C12 C11 146.3(16) . . ?
C23 C12 C11 106.3(11) . . ?
F23 C23 F24 104.2(9) . . ?
F23 C23 F25 103.3(9) . . ?
F24 C23 F25 102.5(8) . . ?
F23 C23 C12 116.4(9) . . ?
F24 C23 C12 115.6(9) . . ?
F25 C23 C12 113.1(9) . . ?
F35 C33 F33 104.1(9) . . ?
F35 C33 F34 104.5(9) . . ?
F33 C33 F34 102.9(9) . . ?
F35 C33 C12 116.5(9) . . ?
F33 C33 C12 115.4(9) . . ?
F34 C33 C12 111.9(9) . . ?
C01 N01 C02 131(4) . . ?
C01 N01 C03 106(3) . . ?
C02 N01 C03 103.1(14) . . ?
O01 C01 N01 148(4) . . ?

_refine_diff_density_max         1.624
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.159


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.006 276 22 ' '
2 0.333 0.667 0.677 276 22 ' '
3 0.667 0.333 0.344 276 22 ' '
_platon_squeeze_details          ?

