# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_YB-79
_database_code_depnum_ccdc_archive 'CCDC 2271976'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 N2'
_chemical_formula_weight         182.18

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.3235(11)
_cell_length_b                   11.7383(5)
_cell_length_c                   7.5580(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.989(2)
_cell_angle_gamma                90
_cell_volume                     1977.80(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6082
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24051
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.961
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4041
_reflns_number_gt                3298
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0553P)²+0.2817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         4041
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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
N1 N 0.54976(5) 0.47534(10) 0.69691(17) 0.0641(3) Uani 1 1 d . . . . .
C1 C 0.56373(6) 0.58363(12) 0.6734(2) 0.0663(4) Uani 1 1 d . . . . .
H1 H 0.602017 0.598240 0.635973 0.080 Uiso 1 1 calc R U . . .
C2 C 0.49509(6) 0.45687(10) 0.75139(18) 0.0568(3) Uani 1 1 d . . . . .
H2 H 0.483577 0.381861 0.770006 0.068 Uiso 1 1 calc R U . . .
N2 N 0.52946(5) 0.67290(10) 0.6971(2) 0.0760(4) Uani 1 1 d . . . . .
C3 C 0.45420(5) 0.54178(9) 0.78222(16) 0.0477(3) Uani 1 1 d . . . . .
C5 C 0.39366(5) 0.52156(10) 0.83940(16) 0.0504(3) Uani 1 1 d . . . . .
H5 H 0.367701 0.583574 0.836800 0.060 Uiso 1 1 calc R U . . .
C4 C 0.47482(6) 0.65034(11) 0.7514(2) 0.0675(4) Uani 1 1 d . . . . .
H4 H 0.449203 0.711224 0.769564 0.081 Uiso 1 1 calc R U . . .
C9 C 0.24095(6) 0.28224(11) 1.09473(18) 0.0615(4) Uani 1 1 d . . . . .
H9 H 0.233296 0.216239 1.157770 0.074 Uiso 1 1 calc R U . . .
C8 C 0.29807(6) 0.30389(10) 1.04241(17) 0.0543(3) Uani 1 1 d . . . . .
H8 H 0.328522 0.251794 1.070046 0.065 Uiso 1 1 calc R U . . .
C7 C 0.31108(5) 0.40255(9) 0.94873(15) 0.0455(3) Uani 1 1 d . . . . .
C6 C 0.37207(5) 0.42310(10) 0.89479(16) 0.0493(3) Uani 1 1 d . . . . .
H6 H 0.398242 0.361399 0.899728 0.059 Uiso 1 1 calc R U . . .
C12 C 0.26396(5) 0.47782(10) 0.90753(16) 0.0493(3) Uani 1 1 d . . . . .
H12 H 0.271203 0.543880 0.844160 0.059 Uiso 1 1 calc R U . . .
C11 C 0.20694(6) 0.45558(11) 0.95942(18) 0.0567(3) Uani 1 1 d . . . . .
H11 H 0.176076 0.506587 0.930665 0.068 Uiso 1 1 calc R U . . .
C10 C 0.19520(6) 0.35791(12) 1.05405(18) 0.0616(4) Uani 1 1 d . . . . .
H10 H 0.156695 0.343511 1.089883 0.074 Uiso 1 1 calc R U . . .
C17 C 0.10432(5) 0.76465(10) 0.63221(17) 0.0515(3) Uani 1 1 d . . . . .
H17 H 0.129028 0.828436 0.631774 0.062 Uiso 1 1 calc R U . . .
C24 C 0.20758(6) 0.54828(11) 0.46214(18) 0.0580(3) Uani 1 1 d . . . . .
H24 H 0.178784 0.492423 0.437743 0.070 Uiso 1 1 calc R U . . .
C23 C 0.26568(7) 0.53060(12) 0.41471(19) 0.0656(4) Uani 1 1 d . . . . .
H23 H 0.275573 0.463432 0.357862 0.079 Uiso 1 1 calc R U . . .
C22 C 0.30911(6) 0.61178(13) 0.45101(18) 0.0644(4) Uani 1 1 d . . . . .
H22 H 0.348199 0.600037 0.418117 0.077 Uiso 1 1 calc R U . . .
C21 C 0.29402(6) 0.71099(12) 0.53690(18) 0.0588(3) Uani 1 1 d . . . . .
H21 H 0.323250 0.765744 0.563190 0.071 Uiso 1 1 calc R U . . .
C20 C 0.23596(5) 0.72921(10) 0.58375(16) 0.0512(3) Uani 1 1 d . . . . .
H20 H 0.226459 0.796331 0.641347 0.061 Uiso 1 1 calc R U . . .
C19 C 0.19132(5) 0.64870(10) 0.54618(15) 0.0476(3) Uani 1 1 d . . . . .
C18 C 0.12908(5) 0.66611(10) 0.59181(16) 0.0509(3) Uani 1 1 d . . . . .
H18 H 0.104622 0.601998 0.592515 0.061 Uiso 1 1 calc R U . . .
C13 C -0.07006(6) 0.82486(13) 0.7623(2) 0.0714(4) Uani 1.0000(16) 1 d . . P . .
H13 H -0.109311 0.839311 0.791351 0.086 Uiso 1.0000(16) 1 calc R U P . .
C14 C 0.02020(6) 0.89195(12) 0.6978(2) 0.0709(4) Uani 1.0000(16) 1 d . . P . .
H14 H 0.045770 0.953095 0.680905 0.085 Uiso 1.0000(16) 1 calc R U P . .
C15 C 0.04237(5) 0.78363(10) 0.67732(16) 0.0495(3) Uani 1.0000(16) 1 d . . P .
.
C16 C 0.00152(6) 0.69834(11) 0.7051(2) 0.0633(4) Uani 1.0000(16) 1 d . . P . .
H16 H 0.014060 0.623274 0.693606 0.076 Uiso 1.0000(16) 1 calc R U P . .
N3 N -0.05482(5) 0.71682(10) 0.74743(19) 0.0718(4) Uani 1.0000(16) 1 d . . P .
.
N4 N -0.03577(6) 0.91435(11) 0.7404(2) 0.0825(4) Uani 1.0000(16) 1 d . . 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
N1 C1 1.3231(18) . ?
N1 C2 1.3260(16) . ?
C1 N2 1.3151(18) . ?
C1 H1 0.9300 . ?
C2 C3 1.3796(16) . ?
C2 H2 0.9300 . ?
N2 C4 1.3338(17) . ?
C3 C4 1.3787(17) . ?
C3 C5 1.4597(16) . ?
C5 C6 1.3283(16) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C9 C10 1.376(2) . ?
C9 C8 1.3783(18) . ?
C9 H9 0.9300 . ?
C8 C7 1.3958(16) . ?
C8 H8 0.9300 . ?
C7 C12 1.3963(16) . ?
C7 C6 1.4616(16) . ?
C6 H6 0.9300 . ?
C12 C11 1.3762(17) . ?
C12 H12 0.9300 . ?
C11 C10 1.3836(19) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C17 C18 1.3245(16) . ?
C17 C15 1.4587(16) . ?
C17 H17 0.9300 . ?
C24 C23 1.3791(19) . ?
C24 C19 1.3959(17) . ?
C24 H24 0.9300 . ?
C23 C22 1.377(2) . ?
C23 H23 0.9300 . ?
C22 C21 1.3834(19) . ?
C22 H22 0.9300 . ?
C21 C20 1.3779(17) . ?
C21 H21 0.9300 . ?
C20 C19 1.3919(17) . ?
C20 H20 0.9300 . ?
C19 C18 1.4632(16) . ?
C18 H18 0.9300 . ?
C13 N4 1.3153(19) . ?
C13 N3 1.3194(18) . ?
C13 H13 0.9300 . ?
C14 N4 1.3326(17) . ?
C14 C15 1.3761(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.3776(17) . ?
C16 N3 1.3316(17) . ?
C16 H16 0.9300 . ?

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
C1 N1 C2 115.22(11) . . ?
N2 C1 N1 127.18(13) . . ?
N2 C1 H1 116.4 . . ?
N1 C1 H1 116.4 . . ?
N1 C2 C3 124.20(12) . . ?
N1 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C1 N2 C4 115.57(12) . . ?
C4 C3 C2 114.18(11) . . ?
C4 C3 C5 121.52(11) . . ?
C2 C3 C5 124.30(11) . . ?
C6 C5 C3 126.27(11) . . ?
C6 C5 H5 116.9 . . ?
C3 C5 H5 116.9 . . ?
N2 C4 C3 123.66(12) . . ?
N2 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C10 C9 C8 120.26(12) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C8 C7 121.24(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C7 C12 117.64(11) . . ?
C8 C7 C6 119.98(11) . . ?
C12 C7 C6 122.37(10) . . ?
C5 C6 C7 126.16(11) . . ?
C5 C6 H6 116.9 . . ?
C7 C6 H6 116.9 . . ?
C11 C12 C7 120.90(11) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C12 C11 C10 120.50(12) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C9 C10 C11 119.46(12) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C18 C17 C15 126.82(11) . . ?
C18 C17 H17 116.6 . . ?
C15 C17 H17 116.6 . . ?
C23 C24 C19 121.05(13) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C22 C23 C24 120.40(13) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C22 C21 119.34(13) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C20 C21 C22 120.43(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C20 C19 121.01(12) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C19 C24 117.76(11) . . ?
C20 C19 C18 122.38(11) . . ?
C24 C19 C18 119.86(11) . . ?
C17 C18 C19 126.10(11) . . ?
C17 C18 H18 117.0 . . ?
C19 C18 H18 117.0 . . ?
N4 C13 N3 127.06(13) . . ?
N4 C13 H13 116.5 . . ?
N3 C13 H13 116.5 . . ?
N4 C14 C15 123.83(13) . . ?
N4 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C14 C15 C16 114.18(12) . . ?
C14 C15 C17 121.22(11) . . ?
C16 C15 C17 124.60(11) . . ?
N3 C16 C15 124.01(12) . . ?
N3 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C13 N3 C16 115.34(12) . . ?
C13 N4 C14 115.59(12) . . ?

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
C2 N1 C1 N2 -0.4(2) . . . . ?
C1 N1 C2 C3 0.3(2) . . . . ?
N1 C1 N2 C4 0.3(3) . . . . ?
N1 C2 C3 C4 0.0(2) . . . . ?
N1 C2 C3 C5 178.95(13) . . . . ?
C4 C3 C5 C6 -170.52(14) . . . . ?
C2 C3 C5 C6 10.6(2) . . . . ?
C1 N2 C4 C3 0.1(2) . . . . ?
C2 C3 C4 N2 -0.2(2) . . . . ?
C5 C3 C4 N2 -179.17(14) . . . . ?
C10 C9 C8 C7 0.4(2) . . . . ?
C9 C8 C7 C12 -0.93(18) . . . . ?
C9 C8 C7 C6 -179.91(11) . . . . ?
C3 C5 C6 C7 -178.73(11) . . . . ?
C8 C7 C6 C5 -164.98(12) . . . . ?
C12 C7 C6 C5 16.09(19) . . . . ?
C8 C7 C12 C11 0.65(18) . . . . ?
C6 C7 C12 C11 179.60(11) . . . . ?
C7 C12 C11 C10 0.11(19) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C12 C11 C10 C9 -0.6(2) . . . . ?
C19 C24 C23 C22 0.6(2) . . . . ?
C24 C23 C22 C21 0.5(2) . . . . ?
C23 C22 C21 C20 -0.8(2) . . . . ?
C22 C21 C20 C19 0.1(2) . . . . ?
C21 C20 C19 C24 1.00(18) . . . . ?
C21 C20 C19 C18 -179.10(11) . . . . ?
C23 C24 C19 C20 -1.32(19) . . . . ?
C23 C24 C19 C18 178.78(12) . . . . ?
C15 C17 C18 C19 179.75(11) . . . . ?
C20 C19 C18 C17 17.0(2) . . . . ?
C24 C19 C18 C17 -163.11(12) . . . . ?
N4 C14 C15 C16 -0.1(2) . . . . ?
N4 C14 C15 C17 -179.38(14) . . . . ?
C18 C17 C15 C14 -172.74(14) . . . . ?
C18 C17 C15 C16 8.1(2) . . . . ?
C14 C15 C16 N3 0.3(2) . . . . ?
C17 C15 C16 N3 179.52(13) . . . . ?
N4 C13 N3 C16 -0.2(3) . . . . ?
C15 C16 N3 C13 -0.1(2) . . . . ?
N3 C13 N4 C14 0.4(3) . . . . ?
C15 C14 N4 C13 -0.2(3) . . . . ?

_refine_diff_density_max         0.143
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.025

####################################################################### 
# 
# 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_YB84J_a
_database_code_depnum_ccdc_archive 'CCDC 2271977'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Ag N3 O4'
_chemical_formula_weight         370.12

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.799(2)
_cell_length_b                   18.295(4)
_cell_length_c                   8.984(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.931(14)
_cell_angle_gamma                90
_cell_volume                     1278.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    1.593
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15273
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2606
_reflns_number_gt                2418
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0239P)²+1.0127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2606
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_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 0.69642(3) 0.30961(2) 0.96808(2) 0.05719(10) Uani 1 1 d . . . . .
O1 O 0.8159(3) 0.40404(12) 1.1205(2) 0.0594(5) Uani 1 1 d . . . . .
H1W H 0.935(6) 0.403(2) 1.130(4) 0.089 Uiso 1 1 d . U . . .
H2W H 0.776(6) 0.441(3) 1.077(5) 0.113(17) Uiso 1 1 d . . . . .
N1 N 0.3300(2) 0.28880(10) 0.5781(2) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.4323(3) 0.28045(11) 0.7008(2) 0.0337(4) Uani 1 1 d . . . . .
H1 H 0.461971 0.232972 0.729157 0.040 Uiso 1 1 calc R U . . .
N2 N 0.4962(2) 0.33484(10) 0.78715(19) 0.0340(4) Uani 1 1 d . . . . .
O2 O 1.1667(3) 0.37728(12) 1.1761(2) 0.0690(6) Uani 1 1 d . . . . .
C2 C 0.2904(3) 0.35722(12) 0.5356(2) 0.0369(5) Uani 1 1 d . . . . .
H2 H 0.221034 0.364389 0.448461 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3491(3) 0.41797(11) 0.6170(2) 0.0305(4) Uani 1 1 d . . . . .
N3 N 1.2705(3) 0.41742(11) 1.1148(2) 0.0501(5) Uani 1 1 d . . . . .
O3 O 1.2140(5) 0.45632(18) 1.0130(4) 0.1120(11) Uani 1 1 d . . . . .
C4 C 0.4538(3) 0.40302(11) 0.7450(2) 0.0324(4) Uani 1 1 d . . . . .
H4 H 0.495831 0.441853 0.803559 0.039 Uiso 1 1 calc R U . . .
O4 O 1.4225(3) 0.41512(17) 1.1541(4) 0.1026(9) Uani 1 1 d . . . . .
C5 C 0.3064(3) 0.49347(11) 0.5751(2) 0.0345(4) Uani 1 1 d . . . . .
H5 H 0.353741 0.530638 0.635369 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2047(3) 0.51255(12) 0.4568(2) 0.0349(4) Uani 1 1 d . . . . .
H6 H 0.157008 0.474715 0.398487 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1598(3) 0.58711(11) 0.4087(2) 0.0335(4) Uani 1 1 d . . . . .
C8 C 0.0657(3) 0.59665(12) 0.2723(2) 0.0383(5) Uani 1 1 d . . . . .
H8 H 0.030715 0.555879 0.216271 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0234(3) 0.66595(14) 0.2187(3) 0.0436(5) Uani 1 1 d . . . . .
H9 H -0.040073 0.671364 0.127916 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0757(3) 0.72700(13) 0.3008(3) 0.0460(6) Uani 1 1 d . . . . .
H10 H 0.048942 0.773570 0.264795 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1677(3) 0.71838(13) 0.4359(3) 0.0443(5) Uani 1 1 d . . . . .
H11 H 0.202511 0.759486 0.490898 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2093(3) 0.64945(12) 0.4915(2) 0.0393(5) Uani 1 1 d . . . . .
H12 H 0.270045 0.644594 0.583671 0.047 Uiso 1 1 calc R U . . .


_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 N2 2.2238(18) . ?
Ag1 N1 2.2722(18) 4_666 ?
Ag1 O1 2.357(2) . ?
N1 C1 1.324(3) . ?
N1 C2 1.338(3) . ?
C1 N2 1.337(3) . ?
N2 C4 1.338(3) . ?
O2 N3 1.249(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.391(3) . ?
C3 C5 1.464(3) . ?
N3 O4 1.214(3) . ?
N3 O3 1.217(3) . ?
C5 C6 1.328(3) . ?
C6 C7 1.466(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.388(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.387(3) . ?

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
N2 Ag1 N1 139.51(7) . 4_666 ?
N2 Ag1 O1 120.16(8) . . ?
N1 Ag1 O1 100.19(8) 4_666 . ?
C1 N1 C2 117.34(18) . . ?
C1 N1 Ag1 120.17(14) . 4_565 ?
C2 N1 Ag1 121.80(14) . 4_565 ?
N1 C1 N2 125.20(19) . . ?
C1 N2 C4 117.03(18) . . ?
C1 N2 Ag1 119.00(14) . . ?
C4 N2 Ag1 123.21(14) . . ?
N1 C2 C3 122.44(19) . . ?
C2 C3 C4 115.53(18) . . ?
C2 C3 C5 123.90(19) . . ?
C4 C3 C5 120.57(18) . . ?
O4 N3 O3 122.3(3) . . ?
O4 N3 O2 120.1(3) . . ?
O3 N3 O2 117.6(3) . . ?
N2 C4 C3 122.45(19) . . ?
C6 C5 C3 124.5(2) . . ?
C5 C6 C7 126.7(2) . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 C6 118.40(19) . . ?
C12 C7 C6 123.3(2) . . ?
C9 C8 C7 121.1(2) . . ?
C10 C9 C8 119.9(2) . . ?
C11 C10 C9 119.6(2) . . ?
C10 C11 C12 121.1(2) . . ?
C11 C12 C7 120.0(2) . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_YB84K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2271978'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Ag B F4 N2 O'
_chemical_formula_weight         394.92

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7806(15)
_cell_length_b                   18.880(5)
_cell_length_c                   9.480(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.150(14)
_cell_angle_gamma                90
_cell_volume                     1384.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9416
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.499
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27457
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2835
_reflns_number_gt                2493
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0467P)²+1.7068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2835
_refine_ls_number_parameters     198
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_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 0.71369(4) 0.29670(2) 0.89011(3) 0.05878(14) Uani 1 1 d . . . . .
F1 F 0.8393(5) 0.6197(2) 0.8570(4) 0.1360(15) Uani 1 1 d . . . . .
B1 B 0.7202(6) 0.5782(2) 0.9104(5) 0.0607(11) Uani 1 1 d . . . . .
O1 O 0.7660(6) 0.38406(18) 1.0810(4) 0.0878(10) Uani 1 1 d D . . . .
H1W H 0.853(3) 0.4161(14) 1.055(6) 0.16(3) Uiso 1 1 d D . . . .
H2W H 0.665(2) 0.4130(13) 1.084(6) 0.15(3) Uiso 1 1 d D . . . .
N1 N 0.5113(3) 0.32876(12) 0.7218(2) 0.0344(5) Uani 1 1 d . . . . .
C1 C 0.4451(4) 0.28028(15) 0.6302(3) 0.0354(6) Uani 1 1 d . . . . .
H1 H 0.478062 0.233447 0.647284 0.042 Uiso 1 1 calc R U . . .
N2 N 0.3354(3) 0.29351(12) 0.5158(3) 0.0363(5) Uani 1 1 d . . . . .
F2 F 0.5880(5) 0.5736(3) 0.8063(4) 0.1537(18) Uani 1 1 d . . . . .
C2 C 0.2889(4) 0.36122(15) 0.4912(3) 0.0368(6) Uani 1 1 d . . . . .
H2 H 0.213447 0.371838 0.411208 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3494(3) 0.41589(14) 0.5808(3) 0.0322(5) Uani 1 1 d . . . . .
F3 F 0.7794(10) 0.5156(3) 0.9323(9) 0.231(3) Uani 1 1 d . . . . .
C5 C 0.3005(4) 0.49052(15) 0.5589(3) 0.0371(6) Uani 1 1 d . . . . .
H5 H 0.345839 0.523222 0.626192 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4630(3) 0.39618(14) 0.6970(3) 0.0336(5) Uani 1 1 d . . . . .
H4 H 0.507247 0.431022 0.760103 0.040 Uiso 1 1 calc R U . . .
F4 F 0.6658(7) 0.6101(2) 1.0210(4) 0.1388(15) Uani 1 1 d . . . . .
C6 C 0.1958(4) 0.51447(15) 0.4492(3) 0.0375(6) Uani 1 1 d . . . . .
H6 H 0.150356 0.480986 0.383607 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1447(4) 0.58836(15) 0.4213(3) 0.0370(6) Uani 1 1 d . . . . .
C9 C 0.0017(4) 0.67365(19) 0.2573(4) 0.0508(8) Uani 1 1 d . . . . .
H9 H -0.062706 0.683294 0.171098 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0506(4) 0.60466(17) 0.2918(4) 0.0430(7) Uani 1 1 d . . . . .
H8 H 0.020042 0.568525 0.227255 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0487(4) 0.72822(18) 0.3512(4) 0.0538(9) Uani 1 1 d . . . . .
H10 H 0.018873 0.774715 0.327207 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1402(5) 0.71314(17) 0.4810(4) 0.0522(8) Uani 1 1 d . . . . .
H11 H 0.170109 0.749603 0.544930 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1876(4) 0.64399(17) 0.5167(4) 0.0450(7) Uani 1 1 d . . . . .
H12 H 0.248339 0.634477 0.604567 0.054 Uiso 1 1 calc R U . . .


_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 2.203(2) . ?
Ag1 N2 2.231(2) 4_666 ?
Ag1 O1 2.450(3) . ?
F1 B1 1.353(6) . ?
B1 F3 1.277(6) . ?
B1 F4 1.318(5) . ?
B1 F2 1.349(6) . ?
O1 H1W 0.9584(11) . ?
O1 H2W 0.9583(11) . ?
N1 C1 1.327(4) . ?
N1 C4 1.341(4) . ?
C1 N2 1.330(4) . ?
C1 H1 0.9300 . ?
N2 C2 1.342(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(4) . ?
C3 C5 1.468(4) . ?
C5 C6 1.329(4) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.467(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(4) . ?
C7 C12 1.403(4) . ?
C9 C10 1.385(6) . ?
C9 C8 1.386(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

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 N2 145.72(9) . 4_666 ?
N1 Ag1 O1 113.54(11) . . ?
N2 Ag1 O1 95.27(11) 4_666 . ?
F3 B1 F4 115.7(6) . . ?
F3 B1 F2 107.0(5) . . ?
F4 B1 F2 109.1(5) . . ?
F3 B1 F1 110.3(5) . . ?
F4 B1 F1 108.9(4) . . ?
F2 B1 F1 105.3(4) . . ?
Ag1 O1 H1W 107(3) . . ?
Ag1 O1 H2W 110(3) . . ?
H1W O1 H2W 104.45(15) . . ?
C1 N1 C4 117.3(2) . . ?
C1 N1 Ag1 118.78(18) . . ?
C4 N1 Ag1 123.55(18) . . ?
N1 C1 N2 125.0(3) . . ?
N1 C1 H1 117.5 . . ?
N2 C1 H1 117.5 . . ?
C1 N2 C2 117.3(2) . . ?
C1 N2 Ag1 119.41(18) . 4_565 ?
C2 N2 Ag1 122.89(19) . 4_565 ?
N2 C2 C3 122.4(2) . . ?
N2 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 115.6(2) . . ?
C2 C3 C5 124.2(2) . . ?
C4 C3 C5 120.2(2) . . ?
C6 C5 C3 124.4(3) . . ?
C6 C5 H5 117.8 . . ?
C3 C5 H5 117.8 . . ?
N1 C4 C3 122.4(2) . . ?
N1 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C5 C6 C7 126.6(3) . . ?
C5 C6 H6 116.7 . . ?
C7 C6 H6 116.7 . . ?
C8 C7 C12 117.9(3) . . ?
C8 C7 C6 118.4(3) . . ?
C12 C7 C6 123.7(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_YB-84
_database_code_depnum_ccdc_archive 'CCDC 2271981'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Ag F6 N2 Sb'
_chemical_formula_weight         525.84

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.102(4)
_cell_length_b                   6.6333(11)
_cell_length_c                   17.915(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1438.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.09

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    3.302
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23119
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1603
_reflns_number_gt                1499
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0227P)²+1.2140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         1603
_refine_ls_number_parameters     185
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.480
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.14999(2) 0.250000 0.54960(2) 0.03806(10) Uani 1 2 d DS T P . .
C1 C 0.6310(3) 0.250000 0.71883(19) 0.0378(8) Uani 1 2 d S T P . .
H1 H 0.634735 0.250000 0.770681 0.045 Uiso 1 2 calc R U P . .
N1 N 0.5307(2) 0.250000 0.68767(14) 0.0319(6) Uani 1 2 d S T P . .
Ag1 Ag 0.38304(3) 0.250000 0.75757(2) 0.05602(12) Uani 1 2 d S T P . .
C3 C 0.6200(3) 0.250000 0.56889(17) 0.0284(6) Uani 1 2 d S T P . .
N2 N 0.7258(2) 0.250000 0.68153(15) 0.0368(6) Uani 1 2 d S T P . .
C2 C 0.7197(3) 0.250000 0.60681(17) 0.0341(7) Uani 1 2 d S T P . .
H2 H 0.785012 0.250000 0.579397 0.041 Uiso 1 2 calc R U P . .
C4 C 0.5257(3) 0.250000 0.61331(17) 0.0288(6) Uani 1 2 d S T P . .
H4 H 0.456820 0.250000 0.590337 0.035 Uiso 1 2 calc R U P . .
C5 C 0.6182(3) 0.250000 0.48725(17) 0.0319(7) Uani 1 2 d S T P . .
H5 H 0.686134 0.250000 0.462937 0.038 Uiso 1 2 calc R U P . .
C6 C 0.5291(3) 0.250000 0.44510(16) 0.0314(7) Uani 1 2 d S T P . .
H6 H 0.461325 0.250000 0.469555 0.038 Uiso 1 2 calc R U P . .
C9 C 0.4192(4) 0.250000 0.2495(2) 0.0503(10) Uani 1 2 d S T P . .
H9 H 0.350556 0.250000 0.226151 0.060 Uiso 1 2 calc R U P . .
C8 C 0.4256(3) 0.250000 0.32700(19) 0.0390(8) Uani 1 2 d S T P . .
H8 H 0.360907 0.250000 0.355014 0.047 Uiso 1 2 calc R U P . .
C7 C 0.5265(3) 0.250000 0.36304(16) 0.0289(6) Uani 1 2 d S T P . .
C10 C 0.5135(4) 0.250000 0.2075(2) 0.0527(10) Uani 1 2 d S T P . .
H10 H 0.509480 0.250000 0.155651 0.063 Uiso 1 2 calc R U P . .
C11 C 0.6137(4) 0.250000 0.2425(2) 0.0533(11) Uani 1 2 d S T P . .
H11 H 0.677999 0.250000 0.214058 0.064 Uiso 1 2 calc R U P . .
C12 C 0.6212(3) 0.250000 0.3199(2) 0.0452(9) Uani 1 2 d S T P . .
H12 H 0.690206 0.250000 0.342731 0.054 Uiso 1 2 calc R U P . .
F1 F 0.2807(7) 0.250000 0.4922(6) 0.086(4) Uani 0.510(16) 2 d DS TU P A 1
F2 F 0.2507(5) 0.250000 0.6279(3) 0.083(4) Uani 0.510(16) 2 d DS TU P A 1
F3 F 0.0322(9) 0.187(3) 0.6123(6) 0.088(5) Uani 0.255(8) 1 d D U P A 1
F4 F 0.0786(10) 0.111(2) 0.4725(4) 0.086(4) Uani 0.255(8) 1 d D U P A 1
F1A F 0.2657(9) 0.178(2) 0.4873(6) 0.073(3) Uani 0.245(8) 1 d D U P A 2
F2A F 0.2361(8) 0.1205(17) 0.6251(4) 0.065(3) Uani 0.245(8) 1 d D U P A 2
F3A F 0.0270(6) 0.250000 0.6161(5) 0.060(3) Uani 0.490(16) 2 d DS TU P A 2
F4A F 0.0471(7) 0.250000 0.4714(4) 0.100(4) Uani 0.490(16) 2 d DS TU P A 2
F5 F 0.1688(8) 0.4939(12) 0.5994(5) 0.087(3) Uani 0.3333 1 d D U P A 3
F5A F 0.1410(8) 0.5018(14) 0.5035(7) 0.102(3) Uani 0.3333 1 d D U P A 4
F5B F 0.1478(8) 0.5346(13) 0.5528(7) 0.090(3) Uani 0.3333 1 d D U P B 5


_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
Sb1 F1A 1.854(9) . ?
Sb1 F1A 1.854(9) 7_565 ?
Sb1 F2 1.858(5) . ?
Sb1 F5 1.861(6) 7_565 ?
Sb1 F5 1.861(6) . ?
Sb1 F3 1.863(10) . ?
Sb1 F3 1.863(9) 7_565 ?
Sb1 F5A 1.867(7) . ?
Sb1 F5A 1.867(7) 7_565 ?
Sb1 F4 1.874(7) 7_565 ?
Sb1 F4 1.874(7) . ?
Sb1 F4A 1.874(7) . ?
C1 N2 1.327(4) . ?
C1 N1 1.336(4) . ?
N1 C4 1.333(4) . ?
N1 Ag1 2.182(3) . ?
Ag1 N2 2.194(3) 6_557 ?
C3 C2 1.385(5) . ?
C3 C4 1.391(4) . ?
C3 C5 1.463(4) . ?
N2 C2 1.341(4) . ?
C5 C6 1.317(5) . ?
C6 C7 1.470(4) . ?
C9 C10 1.367(6) . ?
C9 C8 1.391(5) . ?
C8 C7 1.381(5) . ?
C7 C12 1.382(5) . ?
C10 C11 1.365(6) . ?
C11 C12 1.389(5) . ?
F3 F3 0.84(4) 7_565 ?
F1A F1A 0.96(3) 7_565 ?
F2A F2A 1.72(2) 7_565 ?

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
F2 Sb1 F5 63.8(4) . 7_565 ?
F5 Sb1 F5 120.7(7) 7_565 . ?
F2 Sb1 F3 92.7(4) . . ?
F2 Sb1 F3 92.7(4) . 7_565 ?
F3 Sb1 F3 26.1(12) . 7_565 ?
F2 Sb1 F5A 111.9(4) . 7_565 ?
F3 Sb1 F5A 91.1(6) . 7_565 ?
F3 Sb1 F5A 115.1(7) 7_565 7_565 ?
F2 Sb1 F4 149.2(5) . 7_565 ?
F3 Sb1 F4 101.7(6) . 7_565 ?
F3 Sb1 F4 88.8(4) 7_565 7_565 ?
F2 Sb1 F4 149.2(5) . . ?
F3 Sb1 F4 88.8(4) . . ?
F3 Sb1 F4 101.7(6) 7_565 . ?
F4 Sb1 F4 59.1(9) 7_565 . ?
F1A Sb1 F4A 92.9(4) . . ?
F1A Sb1 F4A 92.9(4) 7_565 . ?
N2 C1 N1 125.1(3) . . ?
C4 N1 C1 117.3(3) . . ?
C4 N1 Ag1 122.5(2) . . ?
C1 N1 Ag1 120.3(2) . . ?
N1 Ag1 N2 174.80(10) . 6_557 ?
C2 C3 C4 115.7(3) . . ?
C2 C3 C5 120.2(3) . . ?
C4 C3 C5 124.0(3) . . ?
C1 N2 C2 117.1(3) . . ?
C1 N2 Ag1 119.9(2) . 6_657 ?
C2 N2 Ag1 122.9(2) . 6_657 ?
N2 C2 C3 122.5(3) . . ?
N1 C4 C3 122.3(3) . . ?
C6 C5 C3 125.9(3) . . ?
C5 C6 C7 126.2(3) . . ?
C10 C9 C8 120.2(4) . . ?
C7 C8 C9 121.1(3) . . ?
C8 C7 C12 118.1(3) . . ?
C8 C7 C6 119.1(3) . . ?
C12 C7 C6 122.8(3) . . ?
C11 C10 C9 119.3(3) . . ?
C10 C11 C12 121.1(4) . . ?
C7 C12 C11 120.3(3) . . ?
F3 F3 Sb1 76.9(6) 7_565 . ?
F1A F1A Sb1 75.1(5) 7_565 . ?
F2A F2A Sb1 63.3(4) 7_565 . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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_YB84O_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2271980'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_YB84O_0m_a          
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ag1      --N1       .       13.5 s.u.  
RESPONSE: All the atoms are assigned correctly. This may be an artefact
due to series termination effect. This can be ignored.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H10 Ag F3 N2 O2'
_chemical_formula_weight         403.11

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   36.304(10)
_cell_length_b                   5.3887(9)
_cell_length_c                   15.575(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.695(16)
_cell_angle_gamma                90
_cell_volume                     2850.4(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.455
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6294
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17957
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.624
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2911
_reflns_number_gt                2670
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0309P)²+3.3525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         2911
_refine_ls_number_parameters     247
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_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 0.500000 0.08823(6) 0.750000 0.05964(11) Uani 1 2 d S T P . .
N1 N 0.46632(5) 0.3505(4) 0.62543(13) 0.0487(4) Uani 1 1 d . . . . .
C1 C 0.48370(6) 0.5395(5) 0.60049(16) 0.0488(5) Uani 1 1 d . . . . .
H1 H 0.510637 0.558748 0.631081 0.059 Uiso 1 1 calc R U . . .
C3 C 0.40559(6) 0.4870(4) 0.51324(14) 0.0411(5) Uani 1 1 d . . . . .
Ag2 Ag 0.500000 1.000000 0.500000 0.05753(11) Uani 1 2 d S . P . .
F1 F 0.36491(17) -0.2179(15) 0.65078(19) 0.0994(15) Uani 0.641(13) 1 d D U P A
1
F2 F 0.36172(14) -0.0997(14) 0.7792(4) 0.1087(16) Uani 0.641(13) 1 d D U P A 1
F3 F 0.38170(16) -0.4647(8) 0.7652(6) 0.1259(19) Uani 0.641(13) 1 d D U P A 1
O1 O 0.4434(5) -0.114(3) 0.7250(9) 0.062(2) Uani 0.641(13) 1 d D U P A 1
O2 O 0.4364(2) -0.1270(15) 0.8634(2) 0.0705(16) Uani 0.641(13) 1 d D U P A 1
F1A F 0.3651(3) -0.111(2) 0.6612(5) 0.096(2) Uani 0.359(13) 1 d D U P A 2
F2A F 0.3593(3) -0.207(2) 0.7882(6) 0.104(2) Uani 0.359(13) 1 d D U P A 2
F3A F 0.3823(3) -0.4711(10) 0.7187(9) 0.115(3) Uani 0.359(13) 1 d D U P A 2
O1A O 0.4393(8) -0.162(5) 0.7171(16) 0.055(3) Uani 0.359(13) 1 d D U P A 2
O2A O 0.4403(4) -0.023(3) 0.8513(6) 0.086(3) Uani 0.359(13) 1 d D U P A 2
N2 N 0.46591(5) 0.7029(4) 0.53574(13) 0.0475(4) Uani 1 1 d . . . . .
C2 C 0.42743(6) 0.3259(4) 0.58185(15) 0.0463(5) Uani 1 1 d . . . . .
H2 H 0.414521 0.195331 0.598270 0.056 Uiso 1 1 calc R U . . .
C4 C 0.42705(6) 0.6758(5) 0.49252(15) 0.0460(5) Uani 1 1 d . . . . .
H4 H 0.413894 0.788335 0.446661 0.055 Uiso 1 1 calc R U . . .
C5 C 0.36326(6) 0.4655(4) 0.46477(15) 0.0443(5) Uani 1 1 d . . . . .
H5 H 0.351220 0.590281 0.423021 0.053 Uiso 1 1 calc R U . . .
C6 C 0.34049(6) 0.2859(4) 0.47459(14) 0.0445(5) Uani 1 1 d . . . . .
H6 H 0.352717 0.163168 0.517076 0.053 Uiso 1 1 calc R U . . .
C7 C 0.29810(6) 0.2579(4) 0.42616(13) 0.0401(4) Uani 1 1 d . . . . .
C9 C 0.23877(8) 0.0241(5) 0.40296(19) 0.0576(6) Uani 1 1 d . . . . .
H9 H 0.226264 -0.112566 0.416841 0.069 Uiso 1 1 calc R U . . .
C8 C 0.27899(7) 0.0530(5) 0.44534(17) 0.0512(5) Uani 1 1 d . . . . .
H8 H 0.293410 -0.065634 0.487072 0.061 Uiso 1 1 calc R U . . .
C10 C 0.21723(7) 0.1965(5) 0.34048(17) 0.0562(6) Uani 1 1 d . . . . .
H10 H 0.190172 0.176582 0.312135 0.067 Uiso 1 1 calc R U . . .
C11 C 0.23564(7) 0.3980(5) 0.31987(17) 0.0545(6) Uani 1 1 d . . . . .
H11 H 0.221066 0.514396 0.277296 0.065 Uiso 1 1 calc R U . . .
C12 C 0.27588(7) 0.4284(4) 0.36235(15) 0.0464(5) Uani 1 1 d . . . . .
H12 H 0.288157 0.565289 0.347821 0.056 Uiso 1 1 calc R U . . .
C13 C 0.42528(6) -0.1368(5) 0.77828(14) 0.0511(6) Uani 1 1 d D . . . .
C14 C 0.38316(7) -0.2294(5) 0.74074(15) 0.0737(9) Uani 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 O1 2.235(12) . ?
Ag1 O1 2.235(12) 2_656 ?
Ag1 N1 2.362(2) . ?
Ag1 N1 2.362(2) 2_656 ?
Ag1 O1A 2.48(2) 2_656 ?
Ag1 O1A 2.48(2) . ?
N1 C1 1.327(3) . ?
N1 C2 1.339(3) . ?
C1 N2 1.322(3) . ?
C3 C4 1.387(3) . ?
C3 C2 1.388(3) . ?
C3 C5 1.458(3) . ?
Ag2 N2 2.2118(19) . ?
Ag2 N2 2.2118(19) 5_676 ?
Ag2 O2A 2.556(10) 2_666 ?
Ag2 O2A 2.556(10) 6_565 ?
F1 C14 1.323(3) . ?
F2 C14 1.336(3) . ?
F3 C14 1.330(3) . ?
O1 C13 1.234(4) . ?
O2 C13 1.243(3) . ?
F1A C14 1.341(4) . ?
F2A C14 1.329(4) . ?
F3A C14 1.345(4) . ?
O1A C13 1.236(4) . ?
O2A C13 1.237(4) . ?
N2 C4 1.339(3) . ?
C5 C6 1.316(3) . ?
C6 C7 1.463(3) . ?
C7 C12 1.384(3) . ?
C7 C8 1.392(3) . ?
C9 C10 1.372(4) . ?
C9 C8 1.382(4) . ?
C10 C11 1.372(4) . ?
C11 C12 1.384(3) . ?
C13 C14 1.516(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 O1 121.7(9) . 2_656 ?
O1 Ag1 N1 88.3(5) . . ?
O1 Ag1 N1 127.74(19) 2_656 . ?
O1 Ag1 N1 127.74(19) . 2_656 ?
O1 Ag1 N1 88.3(5) 2_656 2_656 ?
N1 Ag1 N1 106.51(10) . 2_656 ?
O1 Ag1 O1A 117.8(3) . 2_656 ?
O1 Ag1 O1A 4.4(8) 2_656 2_656 ?
N1 Ag1 O1A 131.3(3) . 2_656 ?
N1 Ag1 O1A 89.5(8) 2_656 2_656 ?
N1 Ag1 O1A 89.5(8) . . ?
N1 Ag1 O1A 131.3(3) 2_656 . ?
O1A Ag1 O1A 114.1(15) 2_656 . ?
C1 N1 C2 116.9(2) . . ?
C1 N1 Ag1 122.56(15) . . ?
C2 N1 Ag1 120.27(15) . . ?
N2 C1 N1 125.4(2) . . ?
C4 C3 C2 115.0(2) . . ?
C4 C3 C5 120.9(2) . . ?
C2 C3 C5 124.1(2) . . ?
N2 Ag2 N2 180.0 . 5_676 ?
N2 Ag2 O2A 96.2(3) . 2_666 ?
N2 Ag2 O2A 83.8(3) 5_676 2_666 ?
N2 Ag2 O2A 83.8(3) . 6_565 ?
N2 Ag2 O2A 96.2(3) 5_676 6_565 ?
C13 O1 Ag1 127.4(8) . . ?
C13 O1A Ag1 111.1(13) . . ?
C13 O2A Ag2 144.4(10) . 2_646 ?
C1 N2 C4 117.0(2) . . ?
C1 N2 Ag2 120.52(15) . . ?
C4 N2 Ag2 122.43(16) . . ?
N1 C2 C3 122.8(2) . . ?
N2 C4 C3 122.8(2) . . ?
C6 C5 C3 126.1(2) . . ?
C5 C6 C7 127.3(2) . . ?
C12 C7 C8 118.2(2) . . ?
C12 C7 C6 122.8(2) . . ?
C8 C7 C6 119.0(2) . . ?
C10 C9 C8 120.2(2) . . ?
C9 C8 C7 120.6(2) . . ?
C11 C10 C9 119.9(2) . . ?
C10 C11 C12 120.1(2) . . ?
C11 C12 C7 120.9(2) . . ?
O1A C13 O2A 126.6(14) . . ?
O1 C13 O2 131.6(8) . . ?
O1 C13 C14 118.6(7) . . ?
O1A C13 C14 107.5(12) . . ?
O2A C13 C14 125.0(8) . . ?
O2 C13 C14 109.2(4) . . ?
F1 C14 F3 107.0(3) . . ?
F1 C14 F2 107.3(3) . . ?
F3 C14 F2 106.4(3) . . ?
F2A C14 F1A 105.7(3) . . ?
F2A C14 F3A 105.5(3) . . ?
F1A C14 F3A 105.4(3) . . ?
F1 C14 C13 116.9(3) . . ?
F2A C14 C13 121.6(5) . . ?
F3 C14 C13 109.9(3) . . ?
F2 C14 C13 108.9(3) . . ?
F1A C14 C13 107.2(5) . . ?
F3A C14 C13 110.3(4) . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_yb84-l
_database_code_depnum_ccdc_archive 'CCDC 2271979'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2023-06-23 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H10 Ag F3 N2 O3 S'
_chemical_formula_weight         439.16

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.6106(9)
_cell_length_b                   17.709(2)
_cell_length_c                   12.3217(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.626(4)
_cell_angle_gamma                90
_cell_volume                     1437.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9341
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.597
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26235
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2938
_reflns_number_gt                2657
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0155P)²+2.6478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         2938
_refine_ls_number_parameters     264
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.219
_refine_ls_shift/su_max          0.001
_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
C1 C 0.2332(4) 0.72174(15) 0.3747(2) 0.0315(6) Uani 1 1 d . . . . .
H1 H 0.234477 0.774251 0.373412 0.038 Uiso 1 1 calc R U . . .
S1 S 0.33730(13) 0.56136(4) 0.78627(6) 0.03938(19) Uani 1 1 d D . . . .
Ag1 Ag 0.23015(5) 0.74658(2) 0.62880(2) 0.04959(11) Uani 1 1 d . . . . .
C2 C 0.2299(4) 0.61276(14) 0.4726(2) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.228805 0.588166 0.539252 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2296(4) 0.56954(14) 0.3787(2) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.2330(4) 0.68571(12) 0.27970(18) 0.0324(5) Uani 1 1 d . . . . .
N2 N 0.2318(4) 0.68809(12) 0.47143(18) 0.0276(5) Uani 1 1 d . . . . .
C5 C 0.2290(4) 0.48687(15) 0.3786(2) 0.0305(6) Uani 1 1 d . . . . .
H5 H 0.213918 0.462631 0.311446 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2319(5) 0.60985(15) 0.2825(2) 0.0322(6) Uani 1 1 d . . . . .
H4 H 0.232785 0.583420 0.217276 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2483(4) 0.44410(14) 0.4667(2) 0.0300(6) Uani 1 1 d . . . . .
H6 H 0.259611 0.469077 0.533280 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2536(4) 0.36145(14) 0.4703(2) 0.0277(5) Uani 1 1 d . . . . .
C8 C 0.2722(5) 0.32566(16) 0.5715(2) 0.0344(6) Uani 1 1 d . . . . .
H8 H 0.278412 0.354582 0.634726 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2816(5) 0.24811(17) 0.5792(3) 0.0439(7) Uani 1 1 d . . . . .
H9 H 0.294977 0.225286 0.647407 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2714(6) 0.20417(17) 0.4869(3) 0.0480(8) Uani 1 1 d . . . . .
H10 H 0.278032 0.151840 0.492487 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2511(5) 0.23850(17) 0.3857(3) 0.0461(8) Uani 1 1 d . . . . .
H11 H 0.243368 0.209058 0.322993 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2423(5) 0.31681(17) 0.3772(2) 0.0387(7) Uani 1 1 d . . . . .
H12 H 0.228717 0.339409 0.308880 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2002(5) 0.54504(15) 0.9055(2) 0.0471(8) Uani 1 1 d D . . . .
F1_1 F 0.2679(16) 0.5945(5) 0.9807(7) 0.061(2) Uani 0.413(13) 1 d D U P A 1
F2_1 F 0.208(2) 0.4785(3) 0.9479(9) 0.083(2) Uani 0.413(13) 1 d D U P A 1
F3_1 F 0.0093(9) 0.5633(8) 0.8779(7) 0.089(3) Uani 0.413(13) 1 d D U P A 1
F1_11 F 0.1905(15) 0.6020(3) 0.9726(6) 0.0732(19) Uani 0.587(13) 1 d D U P A 2
F2_11 F 0.2968(12) 0.4897(3) 0.9616(5) 0.0715(16) Uani 0.587(13) 1 d D U P A 2
F3_11 F 0.0147(8) 0.5192(6) 0.8804(5) 0.091(2) Uani 0.587(13) 1 d D U P A 2
O1_2 O 0.3253(11) 0.4923(2) 0.7269(5) 0.0571(15) Uani 0.733(13) 1 d D U P B 3
O2_2 O 0.5349(6) 0.5852(4) 0.8281(4) 0.0746(17) Uani 0.733(13) 1 d D U P B 3
O3_2 O 0.2126(11) 0.6210(3) 0.7360(4) 0.0633(15) Uani 0.733(13) 1 d D U P B 3
O1_12 O 0.251(2) 0.5020(6) 0.7184(13) 0.051(3) Uani 0.267(13) 1 d D U P B 4
O2_12 O 0.5372(13) 0.5458(10) 0.8358(11) 0.073(4) Uani 0.267(13) 1 d D U P B 4
O3_12 O 0.309(3) 0.6359(4) 0.7435(11) 0.063(2) Uani 0.267(13) 1 d D U P B 4


_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
C1 N1 1.333(3) . ?
C1 N2 1.333(3) . ?
C1 H1 0.9300 . ?
S1 O1_2 1.425(3) . ?
S1 O3_12 1.428(4) . ?
S1 O2_2 1.429(3) . ?
S1 O1_12 1.432(4) . ?
S1 O2_12 1.437(4) . ?
S1 O3_2 1.448(3) . ?
S1 C13 1.811(3) . ?
Ag1 N2 2.199(2) . ?
Ag1 N1 2.211(2) 4_576 ?
Ag1 O3_12 2.448(5) . ?
Ag1 O3_2 2.593(5) . ?
C2 N2 1.334(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 C5 1.464(4) . ?
N1 C4 1.344(3) . ?
C5 C6 1.321(4) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.465(3) . ?
C6 H6 0.9300 . ?
C7 C12 1.391(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 F2_1 1.288(5) . ?
C13 F1_11 1.309(4) . ?
C13 F3_1 1.320(4) . ?
C13 F3_11 1.321(4) . ?
C13 F1_1 1.326(5) . ?
C13 F2_11 1.332(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 124.8(2) . . ?
N1 C1 H1 117.6 . . ?
N2 C1 H1 117.6 . . ?
O1_2 S1 O2_2 116.8(3) . . ?
O3_12 S1 O1_12 115.4(4) . . ?
O3_12 S1 O2_12 115.0(4) . . ?
O1_12 S1 O2_12 114.6(4) . . ?
O1_2 S1 O3_2 113.6(2) . . ?
O2_2 S1 O3_2 114.3(2) . . ?
O1_2 S1 C13 105.6(3) . . ?
O3_12 S1 C13 112.8(7) . . ?
O2_2 S1 C13 104.9(2) . . ?
O1_12 S1 C13 98.9(8) . . ?
O2_12 S1 C13 97.4(7) . . ?
O3_2 S1 C13 99.1(3) . . ?
N2 Ag1 N1 175.19(8) . 4_576 ?
N2 Ag1 O3_12 96.7(3) . . ?
N1 Ag1 O3_12 87.8(3) 4_576 . ?
N2 Ag1 O3_2 92.80(13) . . ?
N1 Ag1 O3_2 91.97(13) 4_576 . ?
N2 C2 C3 122.8(2) . . ?
N2 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 115.5(2) . . ?
C4 C3 C5 121.0(2) . . ?
C2 C3 C5 123.5(2) . . ?
C1 N1 C4 117.1(2) . . ?
C1 N1 Ag1 118.56(18) . 4_575 ?
C4 N1 Ag1 124.31(18) . 4_575 ?
C1 N2 C2 117.2(2) . . ?
C1 N2 Ag1 125.35(18) . . ?
C2 N2 Ag1 117.43(17) . . ?
C6 C5 C3 124.9(2) . . ?
C6 C5 H5 117.5 . . ?
C3 C5 H5 117.5 . . ?
N1 C4 C3 122.5(2) . . ?
N1 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C5 C6 C7 126.8(3) . . ?
C5 C6 H6 116.6 . . ?
C7 C6 H6 116.6 . . ?
C12 C7 C8 118.3(2) . . ?
C12 C7 C6 122.9(2) . . ?
C8 C7 C6 118.8(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.4(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
F2_1 C13 F3_1 109.7(4) . . ?
F1_11 C13 F3_11 108.8(4) . . ?
F2_1 C13 F1_1 108.7(5) . . ?
F3_1 C13 F1_1 106.2(4) . . ?
F1_11 C13 F2_11 106.6(4) . . ?
F3_11 C13 F2_11 105.3(3) . . ?
F2_1 C13 S1 117.8(5) . . ?
F1_11 C13 S1 116.3(5) . . ?
F3_1 C13 S1 106.4(5) . . ?
F3_11 C13 S1 112.4(3) . . ?
F1_1 C13 S1 107.4(5) . . ?
F2_11 C13 S1 106.7(4) . . ?
S1 O3_2 Ag1 142.7(5) . . ?
S1 O3_12 Ag1 165.6(10) . . ?

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
N2 C2 C3 C4 0.2(4) . . . . ?
N2 C2 C3 C5 179.6(3) . . . . ?
N2 C1 N1 C4 -0.2(4) . . . . ?
N2 C1 N1 Ag1 178.9(2) . . . 4_575 ?
N1 C1 N2 C2 0.0(4) . . . . ?
N1 C1 N2 Ag1 -179.6(2) . . . . ?
C3 C2 N2 C1 0.0(4) . . . . ?
C3 C2 N2 Ag1 179.7(2) . . . . ?
C4 C3 C5 C6 172.5(3) . . . . ?
C2 C3 C5 C6 -6.9(5) . . . . ?
C1 N1 C4 C3 0.5(5) . . . . ?
Ag1 N1 C4 C3 -178.6(2) 4_575 . . . ?
C2 C3 C4 N1 -0.4(4) . . . . ?
C5 C3 C4 N1 -179.9(3) . . . . ?
C3 C5 C6 C7 -178.3(3) . . . . ?
C5 C6 C7 C12 1.3(5) . . . . ?
C5 C6 C7 C8 -179.1(3) . . . . ?
C12 C7 C8 C9 0.8(5) . . . . ?
C6 C7 C8 C9 -178.8(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C8 C7 C12 C11 -0.5(5) . . . . ?
C6 C7 C12 C11 179.0(3) . . . . ?
C10 C11 C12 C7 0.0(5) . . . . ?
O1_2 S1 O3_2 Ag1 -106.6(6) . . . . ?
O2_2 S1 O3_2 Ag1 30.8(6) . . . . ?
C13 S1 O3_2 Ag1 141.8(4) . . . . ?
O1_12 S1 O3_12 Ag1 -10(5) . . . . ?
O2_12 S1 O3_12 Ag1 127(5) . . . . ?
C13 S1 O3_12 Ag1 -123(4) . . . . ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075

