# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mob506
_database_code_depnum_ccdc_archive 'CCDC 1980742'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Ag N3 O7 S'
_chemical_formula_sum            'C13 H12 Ag N3 O7 S'
_chemical_formula_weight         462.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 C13 H12 N3 S1 O7'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.8454(6)
_cell_length_b                   7.2758(4)
_cell_length_c                   18.8865(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.701(5)
_cell_angle_gamma                90
_cell_volume                     1550.67(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3394
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2510
_cell_measurement_theta_min      3.3070
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7288
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -61.00   1.00    9.60    --  -14.21-178.00 -30.00   37
  2  ω    -18.00  24.00   1.00    9.60    --  -14.21  37.00 150.00   42
  3  ω    -94.00  23.00   1.00    9.60    --  -14.21 -19.00 150.00  117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0417545000
_diffrn_orient_matrix_UB_12      0.0046044000
_diffrn_orient_matrix_UB_13      -0.0359778000
_diffrn_orient_matrix_UB_21      -0.0276678000
_diffrn_orient_matrix_UB_22      -0.0810953000
_diffrn_orient_matrix_UB_23      0.0074596000
_diffrn_orient_matrix_UB_31      -0.0379393000
_diffrn_orient_matrix_UB_32      0.0539872000
_diffrn_orient_matrix_UB_33      0.0142834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3047
_reflns_number_total             3560
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.1357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.46700(2) 0.31881(3) 0.35202(2) 0.02638(9) Uani 1 1 d . . . . .
S8 S 0.34036(5) 0.26534(11) 0.56995(4) 0.02327(16) Uani 1 1 d . . . . .
O18 O 0.74818(14) -0.0328(3) 0.72125(9) 0.0229(4) Uani 1 1 d . . . . .
O14 O 0.95222(14) -0.0093(3) 0.60474(10) 0.0249(4) Uani 1 1 d . . . . .
O17 O 0.89667(16) 0.1645(3) 0.72610(11) 0.0287(5) Uani 1 1 d . . . . .
O13 O 0.97409(15) 0.2584(3) 0.55115(11) 0.0297(5) Uani 1 1 d . . . . .
O24 O 0.33570(17) 0.7147(3) 0.17813(11) 0.0328(5) Uani 1 1 d . . . . .
O22 O 0.34106(16) 0.5220(3) 0.26598(11) 0.0335(5) Uani 1 1 d . . . . .
N11 N 0.35570(17) 0.3096(3) 0.43918(11) 0.0155(4) Uani 1 1 d . . . . .
N1 N 0.59795(17) 0.2598(3) 0.47454(11) 0.0173(4) Uani 1 1 d . . . . .
O23 O 0.50100(16) 0.5875(4) 0.23835(13) 0.0440(6) Uani 1 1 d . . . . .
N21 N 0.39275(18) 0.6088(3) 0.22721(11) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.5467(2) 0.2305(4) 0.52817(13) 0.0147(5) Uani 1 1 d . . . . .
C3 C 0.6100(2) 0.1706(3) 0.59862(13) 0.0164(5) Uani 1 1 d . . . . .
H3 H 0.571557 0.148414 0.633993 0.020 Uiso 1 1 calc R . . . .
C16 C 0.8032(2) 0.0959(4) 0.69391(13) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.7852(2) 0.1756(3) 0.56112(13) 0.0155(5) Uani 1 1 d . . . . .
C4 C 0.7313(2) 0.1439(3) 0.61598(13) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.4190(2) 0.2676(4) 0.50690(13) 0.0155(5) Uani 1 1 d . . . . .
C10 C 0.2391(2) 0.3434(4) 0.43466(14) 0.0182(5) Uani 1 1 d . . . . .
C6 C 0.7144(2) 0.2334(4) 0.49161(14) 0.0173(5) Uani 1 1 d . . . . .
H6 H 0.750400 0.254828 0.454965 0.021 Uiso 1 1 calc R . . . .
C12 C 0.9149(2) 0.1498(4) 0.57223(13) 0.0174(5) Uani 1 1 d . . . . .
C20 C 0.1523(2) 0.3932(4) 0.36158(14) 0.0217(5) Uani 1 1 d . . . . .
H20A H 0.188093 0.479313 0.336350 0.033 Uiso 1 1 calc GR . . . .
H20B H 0.083461 0.447716 0.369625 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.129675 0.284570 0.331777 0.033 Uiso 1 1 calc GR . . . .
C15 C 1.0773(2) -0.0513(4) 0.62373(16) 0.0268(6) Uani 1 1 d . . . . .
H15A H 1.111493 0.015722 0.591526 0.040 Uiso 1 1 calc GR . . . .
H15B H 1.087465 -0.180718 0.617877 0.040 Uiso 1 1 calc GR . . . .
H15C H 1.115902 -0.016718 0.674383 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.2156(2) 0.3254(4) 0.50040(15) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.141475 0.343420 0.506688 0.027 Uiso 1 1 calc R . . . .
C19 C 0.8081(2) -0.0919(5) 0.79630(14) 0.0315(7) Uani 1 1 d . . . . .
H19A H 0.887980 -0.126650 0.800242 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.767088 -0.195253 0.808394 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.809122 0.006996 0.830137 0.047 Uiso 1 1 calc GR . . . .


_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 O22 2.362(2) . ?
Ag1 N11 2.403(2) . ?
Ag1 N1 2.400(2) . ?
Ag1 O23 2.507(2) 2_645 ?
S8 C7 1.720(2) . ?
S8 C9 1.709(3) . ?
O18 C16 1.331(3) . ?
O18 C19 1.444(3) . ?
O14 C12 1.322(3) . ?
O14 C15 1.447(3) . ?
O17 C16 1.198(3) . ?
O13 C12 1.202(3) . ?
O24 N21 1.236(3) . ?
O22 N21 1.258(3) . ?
N11 C7 1.307(3) . ?
N11 C10 1.379(3) . ?
N1 C2 1.347(3) . ?
N1 C6 1.331(3) . ?
O23 N21 1.244(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.467(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C16 C4 1.501(3) . ?
C5 C4 1.392(3) . ?
C5 C6 1.391(3) . ?
C5 C12 1.498(3) . ?
C10 C20 1.493(3) . ?
C10 C9 1.359(4) . ?
C6 H6 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
O22 Ag1 N11 97.20(7) . . ?
O22 Ag1 N1 149.67(8) . . ?
O22 Ag1 O23 98.42(8) . 2_645 ?
N11 Ag1 O23 132.53(7) . 2_645 ?
N1 Ag1 N11 70.30(7) . . ?
N1 Ag1 O23 110.43(7) . 2_645 ?
C9 S8 C7 89.39(12) . . ?
C16 O18 C19 115.9(2) . . ?
C12 O14 C15 118.2(2) . . ?
N21 O22 Ag1 113.41(15) . . ?
C7 N11 Ag1 113.96(15) . . ?
C7 N11 C10 111.6(2) . . ?
C10 N11 Ag1 134.44(16) . . ?
C2 N1 Ag1 116.51(15) . . ?
C6 N1 Ag1 125.27(16) . . ?
C6 N1 C2 117.8(2) . . ?
N21 O23 Ag1 99.35(16) . 2_655 ?
O24 N21 O22 119.8(2) . . ?
O24 N21 O23 120.3(2) . . ?
O23 N21 O22 119.9(2) . . ?
N1 C2 C3 122.4(2) . . ?
N1 C2 C7 115.3(2) . . ?
C3 C2 C7 122.2(2) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
O18 C16 C4 110.2(2) . . ?
O17 C16 O18 125.6(2) . . ?
O17 C16 C4 124.2(2) . . ?
C4 C5 C12 123.9(2) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C12 118.0(2) . . ?
C3 C4 C16 120.2(2) . . ?
C3 C4 C5 118.5(2) . . ?
C5 C4 C16 121.1(2) . . ?
N11 C7 S8 114.18(17) . . ?
N11 C7 C2 123.2(2) . . ?
C2 C7 S8 122.60(18) . . ?
N11 C10 C20 119.7(2) . . ?
C9 C10 N11 114.0(2) . . ?
C9 C10 C20 126.3(2) . . ?
N1 C6 C5 123.7(2) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O14 C12 C5 111.0(2) . . ?
O13 C12 O14 125.7(2) . . ?
O13 C12 C5 123.2(2) . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S8 C9 H9 124.5 . . ?
C10 C9 S8 110.90(19) . . ?
C10 C9 H9 124.5 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O22 N21 O24 177.3(2) . . . . ?
Ag1 O22 N21 O23 -2.6(3) . . . . ?
Ag1 N11 C7 S8 178.77(11) . . . . ?
Ag1 N11 C7 C2 0.4(3) . . . . ?
Ag1 N11 C10 C20 2.1(4) . . . . ?
Ag1 N11 C10 C9 -178.27(19) . . . . ?
Ag1 N1 C2 C3 171.01(19) . . . . ?
Ag1 N1 C2 C7 -9.3(3) . . . . ?
Ag1 N1 C6 C5 -171.15(19) . . . . ?
Ag1 O23 N21 O24 4.1(3) 2_655 . . . ?
Ag1 O23 N21 O22 -176.0(2) 2_655 . . . ?
O18 C16 C4 C3 44.6(3) . . . . ?
O18 C16 C4 C5 -140.1(2) . . . . ?
O17 C16 C4 C3 -135.5(3) . . . . ?
O17 C16 C4 C5 39.8(4) . . . . ?
N11 C10 C9 S8 0.0(3) . . . . ?
N1 C2 C3 C4 1.8(4) . . . . ?
N1 C2 C7 S8 -172.10(19) . . . . ?
N1 C2 C7 N11 6.2(4) . . . . ?
C2 N1 C6 C5 0.8(4) . . . . ?
C2 C3 C4 C16 174.4(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C2 C7 S8 7.6(4) . . . . ?
C3 C2 C7 N11 -174.2(2) . . . . ?
C4 C5 C6 N1 -0.1(4) . . . . ?
C4 C5 C12 O14 47.1(3) . . . . ?
C4 C5 C12 O13 -135.6(3) . . . . ?
C7 S8 C9 C10 0.1(2) . . . . ?
C7 N11 C10 C20 -179.8(2) . . . . ?
C7 N11 C10 C9 -0.2(3) . . . . ?
C7 C2 C3 C4 -177.8(2) . . . . ?
C10 N11 C7 S8 0.3(3) . . . . ?
C10 N11 C7 C2 -178.1(2) . . . . ?
C6 N1 C2 C3 -1.6(4) . . . . ?
C6 N1 C2 C7 178.0(2) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C6 C5 C4 C16 -175.1(2) . . . . ?
C6 C5 C12 O14 -132.3(2) . . . . ?
C6 C5 C12 O13 44.9(4) . . . . ?
C12 C5 C4 C3 -179.2(2) . . . . ?
C12 C5 C4 C16 5.4(4) . . . . ?
C12 C5 C6 N1 179.4(2) . . . . ?
C20 C10 C9 S8 179.6(2) . . . . ?
C15 O14 C12 O13 6.5(4) . . . . ?
C15 O14 C12 C5 -176.3(2) . . . . ?
C9 S8 C7 N11 -0.2(2) . . . . ?
C9 S8 C7 C2 178.2(2) . . . . ?
C19 O18 C16 O17 0.2(4) . . . . ?
C19 O18 C16 C4 -179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.877
_oxdiff_exptl_absorpt_empirical_full_min 0.559
####################################################################### 
# 
# 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_mob507
_database_code_depnum_ccdc_archive 'CCDC 1980743'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 Ag N3 O7'
_chemical_formula_sum            'C14 H12 Ag N3 O7'
_chemical_formula_weight         442.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 C14 H12 N3 O7'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.3460(6)
_cell_length_b                   7.4026(4)
_cell_length_c                   16.9382(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.169(4)
_cell_angle_gamma                90
_cell_volume                     1500.93(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3379
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.3450
_cell_measurement_theta_min      2.6270
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7600
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  62.00   1.00    7.54    --  -14.21  37.00   0.00   52
  2  ω    -86.00   6.00   1.00    7.54    --  -14.21 -37.00  60.00   92
  3  ω     -9.00  55.00   1.00    7.54    --   14.36 -99.00-120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0023933000
_diffrn_orient_matrix_UB_12      -0.0800625000
_diffrn_orient_matrix_UB_13      -0.0225194000
_diffrn_orient_matrix_UB_21      0.0489152000
_diffrn_orient_matrix_UB_22      0.0322428000
_diffrn_orient_matrix_UB_23      -0.0102436000
_diffrn_orient_matrix_UB_31      0.0333283000
_diffrn_orient_matrix_UB_32      -0.0415669000
_diffrn_orient_matrix_UB_33      0.0354215000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2871
_reflns_number_total             3438
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+0.1764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C6(H6), C12(H12), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.48419(2) 0.20622(3) 0.34947(2) 0.02778(8) Uani 1 1 d . . . . .
O22 O 0.52750(13) 0.4517(3) 0.26184(11) 0.0267(4) Uani 1 1 d . . . . .
O19 O 0.96241(13) 0.4765(2) 0.61004(11) 0.0250(4) Uani 1 1 d . . . . .
O15 O 0.89541(13) 0.3385(2) 0.74227(11) 0.0232(4) Uani 1 1 d . . . . .
O24 O 0.67569(15) 0.2876(3) 0.30558(11) 0.0279(4) Uani 1 1 d . . . . .
O14 O 0.78439(15) 0.5810(3) 0.73837(11) 0.0299(4) Uani 1 1 d . . . . .
O18 O 0.95970(14) 0.2187(3) 0.53934(12) 0.0297(5) Uani 1 1 d . . . . .
N7 N 0.38530(16) 0.2178(3) 0.45181(12) 0.0195(5) Uani 1 1 d . . . . .
O23 O 0.68255(15) 0.5270(3) 0.23344(12) 0.0369(5) Uani 1 1 d . . . . .
N21 N 0.63036(16) 0.4223(3) 0.26724(12) 0.0210(5) Uani 1 1 d . . . . .
N1 N 0.61107(17) 0.2439(3) 0.48150(13) 0.0191(5) Uani 1 1 d . . . . .
C8 C 0.44272(19) 0.2424(3) 0.52954(15) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.62694(19) 0.3501(3) 0.61731(15) 0.0182(5) Uani 1 1 d . . . . .
H3 H 0.591204 0.383402 0.658849 0.022 Uiso 1 1 calc R . . . .
C4 C 0.74224(18) 0.3695(3) 0.62945(14) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.79069(19) 0.3244(3) 0.56568(15) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.3921(2) 0.2264(3) 0.59412(15) 0.0202(5) Uani 1 1 d . . . . .
H9 H 0.434337 0.243870 0.648518 0.024 Uiso 1 1 calc R . . . .
C6 C 0.7209(2) 0.2652(3) 0.49300(16) 0.0199(5) Uani 1 1 d . . . . .
H6 H 0.753399 0.238349 0.449005 0.024 Uiso 1 1 calc R . . . .
C2 C 0.56480(19) 0.2812(3) 0.54343(15) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.80814(19) 0.4438(4) 0.70945(15) 0.0206(5) Uani 1 1 d . . . . .
C12 C 0.2758(2) 0.1794(4) 0.43747(16) 0.0225(6) Uani 1 1 d . . . . .
H12 H 0.234712 0.163538 0.382645 0.027 Uiso 1 1 calc R . . . .
C10 C 0.2793(2) 0.1848(4) 0.57826(17) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.243460 0.172209 0.621608 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2199(2) 0.1620(4) 0.49850(16) 0.0242(6) Uani 1 1 d . . . . .
H11 H 0.142314 0.134862 0.485863 0.029 Uiso 1 1 calc R . . . .
C17 C 0.91286(19) 0.3317(3) 0.57012(15) 0.0193(5) Uani 1 1 d . . . . .
C16 C 0.9706(2) 0.4119(4) 0.81455(17) 0.0359(7) Uani 1 1 d . . . . .
H16A H 1.000167 0.527923 0.801351 0.054 Uiso 1 1 calc GR . . . .
H16B H 1.032475 0.327546 0.834253 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.930001 0.430001 0.856922 0.054 Uiso 1 1 calc GR . . . .
C20 C 1.0841(2) 0.4739(4) 0.62763(19) 0.0340(7) Uani 1 1 d . . . . .
H20A H 1.107614 0.462534 0.576617 0.051 Uiso 1 1 calc GR . . . .
H20B H 1.112670 0.371024 0.663043 0.051 Uiso 1 1 calc GR . . . .
H20C H 1.113873 0.586383 0.655047 0.051 Uiso 1 1 calc GR . . . .


_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 O22 2.486(2) . ?
Ag1 N7 2.353(2) . ?
Ag1 O23 2.5602(19) 2_645 ?
Ag1 N1 2.412(2) . ?
O22 N21 1.269(2) . ?
O19 C17 1.333(3) . ?
O19 C20 1.459(3) . ?
O15 C13 1.336(3) . ?
O15 C16 1.449(3) . ?
O24 N21 1.246(3) . ?
O14 C13 1.195(3) . ?
O18 C17 1.205(3) . ?
N7 C8 1.346(3) . ?
N7 C12 1.345(3) . ?
O23 N21 1.234(3) . ?
N1 C6 1.331(3) . ?
N1 C2 1.340(3) . ?
C8 C9 1.392(4) . ?
C8 C2 1.495(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C3 C2 1.394(3) . ?
C4 C5 1.397(3) . ?
C4 C13 1.504(3) . ?
C5 C6 1.390(3) . ?
C5 C17 1.493(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O22 Ag1 O23 108.23(6) . 2_645 ?
N7 Ag1 O22 129.74(7) . . ?
N7 Ag1 O23 86.01(7) . 2_645 ?
N7 Ag1 N1 69.46(7) . . ?
N1 Ag1 O22 106.46(6) . . ?
N1 Ag1 O23 145.18(7) . 2_645 ?
N21 O22 Ag1 100.92(14) . . ?
C17 O19 C20 114.5(2) . . ?
C13 O15 C16 114.7(2) . . ?
C8 N7 Ag1 118.77(16) . . ?
C12 N7 Ag1 122.64(17) . . ?
C12 N7 C8 118.1(2) . . ?
N21 O23 Ag1 97.98(14) . 2_655 ?
O24 N21 O22 119.2(2) . . ?
O23 N21 O22 119.0(2) . . ?
O23 N21 O24 121.7(2) . . ?
C6 N1 Ag1 123.82(17) . . ?
C6 N1 C2 118.4(2) . . ?
C2 N1 Ag1 116.42(15) . . ?
N7 C8 C9 121.8(2) . . ?
N7 C8 C2 116.7(2) . . ?
C9 C8 C2 121.5(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 C13 118.6(2) . . ?
C5 C4 C13 123.0(2) . . ?
C4 C5 C17 124.8(2) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 C17 117.1(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
N1 C6 C5 123.8(2) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
N1 C2 C8 116.3(2) . . ?
N1 C2 C3 122.1(2) . . ?
C3 C2 C8 121.6(2) . . ?
O15 C13 C4 111.4(2) . . ?
O14 C13 O15 125.4(2) . . ?
O14 C13 C4 123.2(2) . . ?
N7 C12 H12 118.4 . . ?
N7 C12 C11 123.3(2) . . ?
C11 C12 H12 118.4 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11 120.7 . . ?
O19 C17 C5 112.8(2) . . ?
O18 C17 O19 124.6(2) . . ?
O18 C17 C5 122.6(2) . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O22 N21 O24 4.4(2) . . . . ?
Ag1 O22 N21 O23 -176.48(19) . . . . ?
Ag1 N7 C8 C9 -171.21(18) . . . . ?
Ag1 N7 C8 C2 6.7(3) . . . . ?
Ag1 N7 C12 C11 171.0(2) . . . . ?
Ag1 O23 N21 O22 -10.4(2) 2_655 . . . ?
Ag1 O23 N21 O24 168.69(19) 2_655 . . . ?
Ag1 N1 C6 C5 165.84(19) . . . . ?
Ag1 N1 C2 C8 17.3(3) . . . . ?
Ag1 N1 C2 C3 -163.56(18) . . . . ?
N7 C8 C9 C10 -0.3(4) . . . . ?
N7 C8 C2 N1 -16.2(3) . . . . ?
N7 C8 C2 C3 164.7(2) . . . . ?
N7 C12 C11 C10 -0.1(4) . . . . ?
C8 N7 C12 C11 -0.8(4) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C3 C4 C5 C17 -177.8(2) . . . . ?
C3 C4 C13 O15 129.2(2) . . . . ?
C3 C4 C13 O14 -51.4(4) . . . . ?
C4 C3 C2 N1 -4.5(4) . . . . ?
C4 C3 C2 C8 174.6(2) . . . . ?
C4 C5 C6 N1 -2.1(4) . . . . ?
C4 C5 C17 O19 -40.6(3) . . . . ?
C4 C5 C17 O18 140.5(3) . . . . ?
C5 C4 C13 O15 -53.0(3) . . . . ?
C5 C4 C13 O14 126.4(3) . . . . ?
C9 C8 C2 N1 161.7(2) . . . . ?
C9 C8 C2 C3 -17.4(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C6 N1 C2 C8 -175.7(2) . . . . ?
C6 N1 C2 C3 3.4(3) . . . . ?
C6 C5 C17 O19 140.6(2) . . . . ?
C6 C5 C17 O18 -38.3(4) . . . . ?
C2 N1 C6 C5 -0.1(4) . . . . ?
C2 C8 C9 C10 -178.0(2) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C2 C3 C4 C13 -180.0(2) . . . . ?
C13 C4 C5 C6 -176.9(2) . . . . ?
C13 C4 C5 C17 4.3(4) . . . . ?
C12 N7 C8 C9 1.0(4) . . . . ?
C12 N7 C8 C2 178.8(2) . . . . ?
C17 C5 C6 N1 176.8(2) . . . . ?
C16 O15 C13 O14 -6.3(4) . . . . ?
C16 O15 C13 C4 173.0(2) . . . . ?
C20 O19 C17 O18 -10.9(4) . . . . ?
C20 O19 C17 C5 170.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.861
####################################################################### 
# 
# 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_mob542
_database_code_depnum_ccdc_archive 'CCDC 1980746'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H15 Ag N3 O4), 2(B F4)'
_chemical_formula_sum            'C32 H30 Ag2 B2 F8 N6 O8'
_chemical_formula_weight         1015.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 C28 H24 N4 O8 B1 F4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8388(6)
_cell_length_b                   11.9872(9)
_cell_length_c                   12.9686(9)
_cell_angle_alpha                113.877(7)
_cell_angle_beta                 93.318(6)
_cell_angle_gamma                100.412(7)
_cell_volume                     945.94(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4620
_cell_measurement_theta_min      3.0590
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.061
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  58.00   1.00   27.77    --  -14.36  57.00  90.00   98
  2  ω    -80.00   9.00   1.00   27.77    --  -14.36 -57.00 -60.00   89
  3  ω    -15.00  76.00   1.00   27.77    --   14.52  57.00-120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0199982000
_diffrn_orient_matrix_UB_12      -0.0516057000
_diffrn_orient_matrix_UB_13      -0.0543188000
_diffrn_orient_matrix_UB_21      0.0947919000
_diffrn_orient_matrix_UB_22      0.0223546000
_diffrn_orient_matrix_UB_23      -0.0125297000
_diffrn_orient_matrix_UB_31      0.0444543000
_diffrn_orient_matrix_UB_32      -0.0352827000
_diffrn_orient_matrix_UB_33      0.0234009000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3510
_reflns_number_total             4334
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+0.7899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F26A)=Sof(F28A)=Sof(F27A)=1-FVAR(1)
 Sof(F26B)=Sof(F28B)=Sof(F27B)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C12(H12), C9(H9), C11(H11), C10(H10)
3.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.60652(4) 0.33255(2) 0.26200(2) 0.04531(11) Uani 1 1 d . . . . .
F24 F 0.7116(4) -0.0637(2) 0.1572(2) 0.0734(8) Uani 1 1 d . . . . .
O15 O 0.7335(4) 0.5863(3) 0.8769(2) 0.0547(7) Uani 1 1 d . . . . .
O19 O 0.6889(4) 0.1876(3) 0.6262(2) 0.0543(7) Uani 1 1 d . . . . .
N1 N 0.7108(4) 0.4105(3) 0.4612(2) 0.0398(7) Uani 1 1 d . . . . .
O18 O 0.8345(5) 0.3437(3) 0.7948(2) 0.0646(8) Uani 1 1 d . . . . .
N7 N 0.7039(4) 0.5437(3) 0.3369(2) 0.0421(7) Uani 1 1 d . . . . .
O14 O 1.0628(4) 0.6353(3) 0.8654(2) 0.0691(9) Uani 1 1 d . . . . .
N21 N 0.4125(5) 0.1620(3) 0.1435(3) 0.0538(9) Uani 1 1 d . . . . .
C2 C 0.7655(5) 0.5354(3) 0.5183(3) 0.0398(8) Uani 1 1 d . . . . .
C6 C 0.7133(5) 0.3396(3) 0.5185(3) 0.0416(8) Uani 1 1 d . . . . .
H6 H 0.676479 0.253023 0.477781 0.050 Uiso 1 1 calc R . . . .
C3 C 0.8269(5) 0.5921(4) 0.6365(3) 0.0477(10) Uani 1 1 d . . . . .
H3 H 0.867813 0.678695 0.674961 0.057 Uiso 1 1 calc R . . . .
C8 C 0.7591(5) 0.6093(3) 0.4499(3) 0.0420(9) Uani 1 1 d . . . . .
C4 C 0.8261(5) 0.5186(4) 0.6956(3) 0.0435(9) Uani 1 1 d . . . . .
C12 C 0.6999(6) 0.6065(4) 0.2718(3) 0.0505(10) Uani 1 1 d . . . . .
H12 H 0.661597 0.560953 0.193620 0.061 Uiso 1 1 calc R . . . .
C5 C 0.7683(5) 0.3891(3) 0.6363(3) 0.0429(9) Uani 1 1 d . . . . .
C22 C 0.3269(6) 0.0624(4) 0.0965(3) 0.0480(9) Uani 1 1 d . . . . .
C9 C 0.8090(6) 0.7394(4) 0.4994(3) 0.0505(10) Uani 1 1 d . . . . .
H9 H 0.844663 0.783606 0.577892 0.061 Uiso 1 1 calc R . . . .
C17 C 0.7692(6) 0.3065(4) 0.6963(3) 0.0475(9) Uani 1 1 d . . . . .
F26B F 0.8565(11) 0.0086(6) 0.3472(6) 0.069(2) Uani 0.551(9) 1 d . . P A 1
C11 C 0.7496(6) 0.7352(4) 0.3151(4) 0.0536(10) Uani 1 1 d . . . . .
H11 H 0.745951 0.775723 0.267468 0.064 Uiso 1 1 calc R . . . .
C10 C 0.8051(6) 0.8020(4) 0.4313(4) 0.0584(11) Uani 1 1 d . . . . .
H10 H 0.839664 0.889045 0.463310 0.070 Uiso 1 1 calc R . . . .
C23 C 0.2179(7) -0.0684(4) 0.0369(3) 0.0575(11) Uani 1 1 d . . . . .
H23A H 0.179001 -0.087714 -0.041821 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.100076 -0.081283 0.071116 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.302956 -0.121851 0.042353 0.086 Uiso 1 1 calc GR . . . .
C13 C 0.8923(6) 0.5853(4) 0.8228(3) 0.0529(10) Uani 1 1 d . . . . .
B25 B 0.8164(7) 0.0366(3) 0.2533(3) 0.0383(9) Uani 1 1 d . . . . .
C16 C 0.7768(8) 0.6441(5) 1.0009(3) 0.0740(15) Uani 1 1 d . . . . .
H16A H 0.866934 0.603765 1.025173 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.654083 0.635382 1.032127 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.838059 0.731368 1.027133 0.111 Uiso 1 1 calc GR . . . .
C20 C 0.6807(8) 0.0986(5) 0.6763(4) 0.0715(14) Uani 1 1 d . . . . .
H20A H 0.609804 0.017179 0.621241 0.107 Uiso 1 1 calc GR . . . .
H20B H 0.612079 0.124408 0.741713 0.107 Uiso 1 1 calc GR . . . .
H20C H 0.814810 0.095210 0.699101 0.107 Uiso 1 1 calc GR . . . .
F28B F 0.9863(10) 0.0910(6) 0.2355(4) 0.088(4) Uani 0.551(9) 1 d . . P A 1
F27B F 0.6811(11) 0.1094(6) 0.2865(5) 0.091(3) Uani 0.551(9) 1 d . . P A 1
F26A F 0.9958(12) 0.0024(6) 0.2619(7) 0.089(4) Uani 0.449(9) 1 d . . P A 2
F28A F 0.8720(11) 0.1495(5) 0.2373(5) 0.060(2) Uani 0.449(9) 1 d . . P A 2
F27A F 0.7419(18) 0.0549(8) 0.3436(7) 0.117(7) Uani 0.449(9) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.376(3) . ?
Ag1 N7 2.262(3) . ?
Ag1 N21 2.131(3) . ?
F24 B25 1.373(4) . ?
O15 C13 1.326(5) . ?
O15 C16 1.457(4) . ?
O19 C17 1.330(5) . ?
O19 C20 1.452(5) . ?
N1 C2 1.340(4) . ?
N1 C6 1.339(5) . ?
O18 C17 1.196(4) . ?
N7 C8 1.344(4) . ?
N7 C12 1.341(5) . ?
O14 C13 1.196(5) . ?
N21 C22 1.121(5) . ?
C2 C3 1.403(5) . ?
C2 C8 1.490(6) . ?
C6 C5 1.395(5) . ?
C3 C4 1.381(6) . ?
C8 C9 1.390(5) . ?
C4 C5 1.391(5) . ?
C4 C13 1.510(5) . ?
C12 C11 1.377(6) . ?
C5 C17 1.487(6) . ?
C22 C23 1.463(5) . ?
C9 C10 1.373(6) . ?
F26B B25 1.413(7) . ?
C11 C10 1.379(6) . ?
B25 F28B 1.307(6) . ?
B25 F27B 1.356(6) . ?
B25 F26A 1.374(8) . ?
B25 F28A 1.438(6) . ?
B25 F27A 1.257(7) . ?

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
N7 Ag1 N1 70.92(11) . . ?
N21 Ag1 N1 131.56(12) . . ?
N21 Ag1 N7 150.23(14) . . ?
C13 O15 C16 115.6(3) . . ?
C17 O19 C20 115.8(3) . . ?
C2 N1 Ag1 115.9(3) . . ?
C6 N1 Ag1 124.9(2) . . ?
C6 N1 C2 119.2(3) . . ?
C8 N7 Ag1 119.8(3) . . ?
C12 N7 Ag1 121.7(2) . . ?
C12 N7 C8 118.5(3) . . ?
C22 N21 Ag1 164.8(4) . . ?
N1 C2 C3 120.9(4) . . ?
N1 C2 C8 116.7(3) . . ?
C3 C2 C8 122.3(3) . . ?
N1 C6 C5 123.2(3) . . ?
C4 C3 C2 119.7(3) . . ?
N7 C8 C2 116.5(3) . . ?
N7 C8 C9 121.2(4) . . ?
C9 C8 C2 122.3(3) . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 C13 117.1(3) . . ?
C5 C4 C13 123.6(4) . . ?
N7 C12 C11 123.3(4) . . ?
C6 C5 C17 121.3(3) . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 C17 121.0(3) . . ?
N21 C22 C23 178.7(5) . . ?
C10 C9 C8 119.4(4) . . ?
O19 C17 C5 111.1(3) . . ?
O18 C17 O19 125.2(4) . . ?
O18 C17 C5 123.6(4) . . ?
C12 C11 C10 118.0(4) . . ?
C9 C10 C11 119.6(4) . . ?
O15 C13 C4 109.9(3) . . ?
O14 C13 O15 126.4(3) . . ?
O14 C13 C4 123.5(4) . . ?
F24 B25 F26B 114.4(4) . . ?
F24 B25 F26A 101.4(4) . . ?
F24 B25 F28A 113.4(4) . . ?
F28B B25 F24 113.0(4) . . ?
F28B B25 F26B 108.1(5) . . ?
F28B B25 F27B 115.2(6) . . ?
F27B B25 F24 102.7(4) . . ?
F27B B25 F26B 103.1(5) . . ?
F26A B25 F28A 103.7(6) . . ?
F27A B25 F24 115.6(5) . . ?
F27A B25 F26A 109.1(8) . . ?
F27A B25 F28A 112.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.676


#===END


####################################################################### 
# 
# 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_mob515
_database_code_depnum_ccdc_archive 'CCDC 1980744'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 Ag N4 O8 S2, B F4'
_chemical_formula_sum            'C26 H24 Ag B F4 N4 O8 S2'
_chemical_formula_weight         779.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 C13 H12 N2 S1 O4 B1 F4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.5822(5)
_cell_length_b                   24.4148(8)
_cell_length_c                   12.6708(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.002(6)
_cell_angle_gamma                90
_cell_volume                     2990.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    153(6)
_cell_measurement_theta_max      29.7110
_cell_measurement_theta_min      2.6920
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13217
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      153(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  15.00   1.00   16.66    --  -14.21 -57.00  30.00  103
  2  ω    -42.00  30.00   1.00   16.66    --   14.36 -37.00 150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0439091000
_diffrn_orient_matrix_UB_12      0.0045592000
_diffrn_orient_matrix_UB_13      0.0589340000
_diffrn_orient_matrix_UB_21      -0.0142032000
_diffrn_orient_matrix_UB_22      0.0284597000
_diffrn_orient_matrix_UB_23      -0.0075543000
_diffrn_orient_matrix_UB_31      -0.0570679000
_diffrn_orient_matrix_UB_32      -0.0035685000
_diffrn_orient_matrix_UB_33      0.0150945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5607
_reflns_number_total             6852
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+1.3555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C23(H23), C6(H6), C3(H3), C38(H38), C18(H18)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C10(H10A,H10B,H10C), C14(H14A,H14B,
 H14C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.25253(2) 0.31253(2) 0.74009(2) 0.02691(7) Uani 1 1 d . . . . .
S37 S 0.13952(7) 0.37866(3) 1.03664(5) 0.02745(14) Uani 1 1 d . . . . .
S17 S 0.36359(7) 0.39104(3) 0.44796(6) 0.03141(15) Uani 1 1 d . . . . .
F42 F 0.24803(15) 0.47655(7) 0.24234(12) 0.0396(4) Uani 1 1 d . . . . .
O13 O 0.52880(17) 0.11346(6) 0.75199(14) 0.0252(4) Uani 1 1 d . . . . .
O29 O -0.03400(17) 0.10600(6) 0.71195(14) 0.0265(4) Uani 1 1 d . . . . .
O9 O 0.59410(17) 0.18267(7) 0.41376(14) 0.0266(4) Uani 1 1 d . . . . .
O28 O -0.10213(17) 0.09493(7) 0.85716(14) 0.0287(4) Uani 1 1 d . . . . .
O33 O -0.06634(17) 0.16859(7) 1.07543(14) 0.0284(4) Uani 1 1 d . . . . .
O12 O 0.64015(18) 0.11126(7) 0.63404(15) 0.0321(4) Uani 1 1 d . . . . .
O8 O 0.78199(17) 0.20897(8) 0.57058(14) 0.0321(4) Uani 1 1 d . . . . .
O32 O -0.25977(17) 0.18748(7) 0.91699(15) 0.0312(4) Uani 1 1 d . . . . .
N35 N 0.24531(19) 0.35780(7) 0.89327(15) 0.0191(4) Uani 1 1 d . . . . .
F44 F 0.14078(18) 0.55862(7) 0.17975(17) 0.0542(5) Uani 1 1 d . . . . .
N1 N 0.37849(19) 0.26569(8) 0.65599(16) 0.0208(4) Uani 1 1 d . . . . .
N21 N 0.12482(19) 0.25714(8) 0.81987(15) 0.0199(4) Uani 1 1 d . . . . .
F45 F 0.3352(2) 0.53834(7) 0.15674(18) 0.0614(6) Uani 1 1 d . . . . .
N15 N 0.26601(19) 0.36814(8) 0.59613(16) 0.0218(4) Uani 1 1 d . . . . .
F43 F 0.3433(2) 0.55563(9) 0.33377(18) 0.0751(7) Uani 1 1 d . . . . .
C36 C 0.1627(2) 0.33710(9) 0.93665(18) 0.0187(4) Uani 1 1 d . . . . .
C26 C 0.0733(2) 0.20677(9) 0.78893(19) 0.0207(5) Uani 1 1 d . . . . .
H26 H 0.092981 0.188280 0.731404 0.025 Uiso 1 1 calc R . . . .
C25 C -0.0074(2) 0.17994(9) 0.83601(19) 0.0196(5) Uani 1 1 d . . . . .
C39 C 0.2938(2) 0.40862(9) 0.93813(19) 0.0212(5) Uani 1 1 d . . . . .
C22 C 0.0983(2) 0.28299(9) 0.90270(18) 0.0180(4) Uani 1 1 d . . . . .
C27 C -0.0545(2) 0.12236(9) 0.8035(2) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.4099(2) 0.29427(10) 0.57867(18) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.0157(2) 0.25987(10) 0.95240(18) 0.0211(5) Uani 1 1 d . . . . .
H23 H -0.003654 0.279475 1.008908 0.025 Uiso 1 1 calc R . . . .
C24 C -0.0386(2) 0.20768(10) 0.91860(18) 0.0203(5) Uani 1 1 d . . . . .
C16 C 0.3452(2) 0.34846(9) 0.54831(18) 0.0208(5) Uani 1 1 d . . . . .
C19 C 0.2189(2) 0.41961(10) 0.5562(2) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.5201(2) 0.19152(9) 0.64301(19) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.5561(2) 0.22183(10) 0.56570(18) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.4323(2) 0.21584(10) 0.68559(19) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.408941 0.195707 0.739307 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5711(2) 0.13450(10) 0.67531(19) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.5000(2) 0.27368(10) 0.53331(19) 0.0235(5) Uani 1 1 d . . . . .
H3 H 0.522798 0.294911 0.480691 0.028 Uiso 1 1 calc R . . . .
C38 C 0.2465(3) 0.42588(10) 1.0173(2) 0.0279(5) Uani 1 1 d . . . . .
H38 H 0.270051 0.459933 1.056872 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6592(2) 0.20242(10) 0.5195(2) 0.0247(5) Uani 1 1 d . . . . .
C31 C -0.1362(2) 0.18590(9) 0.9674(2) 0.0226(5) Uani 1 1 d . . . . .
C18 C 0.2616(3) 0.43830(11) 0.4749(2) 0.0314(6) Uani 1 1 d . . . . .
H18 H 0.237836 0.472988 0.438059 0.038 Uiso 1 1 calc R . . . .
C20 C 0.1250(3) 0.44881(10) 0.6000(2) 0.0304(6) Uani 1 1 d . . . . .
H20A H 0.028793 0.438549 0.552876 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.135805 0.488470 0.595009 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.148960 0.438488 0.680569 0.046 Uiso 1 1 calc GR . . . .
C40 C 0.3919(3) 0.43865(10) 0.9007(2) 0.0283(5) Uani 1 1 d . . . . .
H40A H 0.486207 0.425382 0.944893 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.387420 0.477955 0.914446 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.366192 0.432259 0.818145 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.6830(3) 0.16582(11) 0.3572(2) 0.0337(6) Uani 1 1 d . . . . .
H10A H 0.628684 0.144927 0.287290 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.758105 0.142859 0.409909 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.722056 0.198313 0.336198 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.5754(3) 0.05825(10) 0.7908(3) 0.0346(6) Uani 1 1 d . . . . .
H14A H 0.533912 0.032687 0.726181 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.547429 0.048185 0.853058 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.676436 0.056582 0.819410 0.052 Uiso 1 1 calc GR . . . .
C30 C -0.0775(3) 0.05038(10) 0.6716(2) 0.0349(6) Uani 1 1 d . . . . .
H30A H -0.069700 0.044532 0.597902 0.052 Uiso 1 1 calc GR . . . .
H30B H -0.173756 0.045090 0.660776 0.052 Uiso 1 1 calc GR . . . .
H30C H -0.018163 0.024140 0.728821 0.052 Uiso 1 1 calc GR . . . .
C34 C -0.1503(3) 0.14804(13) 1.1332(2) 0.0442(7) Uani 1 1 d . . . . .
H34A H -0.218174 0.121845 1.082708 0.066 Uiso 1 1 calc GR . . . .
H34B H -0.198572 0.178622 1.150686 0.066 Uiso 1 1 calc GR . . . .
H34C H -0.090740 0.129757 1.205162 0.066 Uiso 1 1 calc GR . . . .
B41 B 0.2649(3) 0.53244(13) 0.2301(3) 0.0340(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N35 2.2616(17) . ?
Ag1 N1 2.3184(17) . ?
Ag1 N21 2.4060(17) . ?
Ag1 N15 2.3244(18) . ?
S37 C36 1.717(2) . ?
S37 C38 1.702(2) . ?
S17 C16 1.714(2) . ?
S17 C18 1.706(3) . ?
F42 B41 1.393(4) . ?
O13 C11 1.328(3) . ?
O13 C14 1.451(3) . ?
O29 C27 1.326(3) . ?
O29 C30 1.458(3) . ?
O9 C7 1.324(3) . ?
O9 C10 1.455(3) . ?
O28 C27 1.201(3) . ?
O33 C31 1.332(3) . ?
O33 C34 1.451(3) . ?
O12 C11 1.200(3) . ?
O8 C7 1.204(3) . ?
O32 C31 1.200(3) . ?
N35 C36 1.309(3) . ?
N35 C39 1.374(3) . ?
F44 B41 1.364(4) . ?
N1 C2 1.350(3) . ?
N1 C6 1.331(3) . ?
N21 C26 1.338(3) . ?
N21 C22 1.349(3) . ?
F45 B41 1.414(3) . ?
N15 C16 1.309(3) . ?
N15 C19 1.371(3) . ?
F43 B41 1.360(4) . ?
C36 C22 1.469(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(3) . ?
C25 C27 1.492(3) . ?
C25 C24 1.394(3) . ?
C39 C38 1.358(3) . ?
C39 C40 1.497(3) . ?
C22 C23 1.388(3) . ?
C2 C16 1.467(3) . ?
C2 C3 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 C31 1.501(3) . ?
C19 C18 1.361(3) . ?
C19 C20 1.501(3) . ?
C5 C4 1.399(3) . ?
C5 C6 1.383(3) . ?
C5 C11 1.489(3) . ?
C4 C3 1.388(3) . ?
C4 C7 1.508(3) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C38 H38 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
N35 Ag1 N1 149.53(7) . . ?
N35 Ag1 N21 72.14(6) . . ?
N35 Ag1 N15 114.98(7) . . ?
N1 Ag1 N21 116.24(6) . . ?
N1 Ag1 N15 72.37(7) . . ?
N15 Ag1 N21 151.93(7) . . ?
C38 S37 C36 89.50(11) . . ?
C18 S17 C16 89.43(11) . . ?
C11 O13 C14 115.98(18) . . ?
C27 O29 C30 116.57(18) . . ?
C7 O9 C10 115.31(19) . . ?
C31 O33 C34 115.5(2) . . ?
C36 N35 Ag1 115.68(15) . . ?
C36 N35 C39 112.06(18) . . ?
C39 N35 Ag1 131.22(14) . . ?
C2 N1 Ag1 115.85(14) . . ?
C6 N1 Ag1 125.54(14) . . ?
C6 N1 C2 118.28(18) . . ?
C26 N21 Ag1 128.72(14) . . ?
C26 N21 C22 117.96(18) . . ?
C22 N21 Ag1 113.23(14) . . ?
C16 N15 Ag1 113.83(15) . . ?
C16 N15 C19 111.76(19) . . ?
C19 N15 Ag1 134.12(15) . . ?
N35 C36 S37 113.72(17) . . ?
N35 C36 C22 122.31(19) . . ?
C22 C36 S37 123.98(15) . . ?
N21 C26 H26 118.1 . . ?
N21 C26 C25 123.8(2) . . ?
C25 C26 H26 118.1 . . ?
C26 C25 C27 121.4(2) . . ?
C26 C25 C24 117.9(2) . . ?
C24 C25 C27 120.70(19) . . ?
N35 C39 C40 120.08(19) . . ?
C38 C39 N35 113.5(2) . . ?
C38 C39 C40 126.4(2) . . ?
N21 C22 C36 115.46(18) . . ?
N21 C22 C23 122.1(2) . . ?
C23 C22 C36 122.42(19) . . ?
O29 C27 C25 111.73(18) . . ?
O28 C27 O29 125.7(2) . . ?
O28 C27 C25 122.6(2) . . ?
N1 C2 C16 115.47(18) . . ?
N1 C2 C3 121.7(2) . . ?
C3 C2 C16 122.8(2) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C31 123.4(2) . . ?
C23 C24 C25 118.83(19) . . ?
C23 C24 C31 117.67(19) . . ?
N15 C16 S17 114.09(17) . . ?
N15 C16 C2 121.87(19) . . ?
C2 C16 S17 124.04(16) . . ?
N15 C19 C20 119.7(2) . . ?
C18 C19 N15 113.8(2) . . ?
C18 C19 C20 126.5(2) . . ?
C4 C5 C11 120.99(19) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C11 121.3(2) . . ?
C5 C4 C7 123.5(2) . . ?
C3 C4 C5 118.92(19) . . ?
C3 C4 C7 117.5(2) . . ?
N1 C6 C5 124.1(2) . . ?
N1 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
O13 C11 C5 111.72(18) . . ?
O12 C11 O13 125.6(2) . . ?
O12 C11 C5 122.6(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
S37 C38 H38 124.4 . . ?
C39 C38 S37 111.26(18) . . ?
C39 C38 H38 124.4 . . ?
O9 C7 C4 110.3(2) . . ?
O8 C7 O9 126.6(2) . . ?
O8 C7 C4 122.9(2) . . ?
O33 C31 C24 110.42(19) . . ?
O32 C31 O33 125.9(2) . . ?
O32 C31 C24 123.5(2) . . ?
S17 C18 H18 124.6 . . ?
C19 C18 S17 110.87(19) . . ?
C19 C18 H18 124.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C10 H10A 109.5 . . ?
O9 C10 H10B 109.5 . . ?
O9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O13 C14 H14A 109.5 . . ?
O13 C14 H14B 109.5 . . ?
O13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O29 C30 H30A 109.5 . . ?
O29 C30 H30B 109.5 . . ?
O29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O33 C34 H34A 109.5 . . ?
O33 C34 H34B 109.5 . . ?
O33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F42 B41 F45 107.4(2) . . ?
F44 B41 F42 111.6(2) . . ?
F44 B41 F45 108.0(3) . . ?
F43 B41 F42 110.8(3) . . ?
F43 B41 F44 110.5(2) . . ?
F43 B41 F45 108.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N35 C36 S37 -170.01(10) . . . . ?
Ag1 N35 C36 C22 10.6(3) . . . . ?
Ag1 N35 C39 C38 167.96(16) . . . . ?
Ag1 N35 C39 C40 -13.5(3) . . . . ?
Ag1 N1 C2 C16 -7.3(2) . . . . ?
Ag1 N1 C2 C3 171.41(17) . . . . ?
Ag1 N1 C6 C5 -172.31(17) . . . . ?
Ag1 N21 C26 C25 -175.40(16) . . . . ?
Ag1 N21 C22 C36 -5.8(2) . . . . ?
Ag1 N21 C22 C23 174.29(17) . . . . ?
Ag1 N15 C16 S17 -176.44(10) . . . . ?
Ag1 N15 C16 C2 4.2(3) . . . . ?
Ag1 N15 C19 C18 174.64(17) . . . . ?
Ag1 N15 C19 C20 -7.4(3) . . . . ?
S37 C36 C22 N21 177.80(16) . . . . ?
S37 C36 C22 C23 -2.3(3) . . . . ?
N35 C36 C22 N21 -2.9(3) . . . . ?
N35 C36 C22 C23 177.0(2) . . . . ?
N35 C39 C38 S37 -0.2(3) . . . . ?
N1 C2 C16 S17 -177.20(17) . . . . ?
N1 C2 C16 N15 2.1(3) . . . . ?
N1 C2 C3 C4 1.8(3) . . . . ?
N21 C26 C25 C27 -176.0(2) . . . . ?
N21 C26 C25 C24 1.4(3) . . . . ?
N21 C22 C23 C24 1.9(3) . . . . ?
N15 C19 C18 S17 -0.4(3) . . . . ?
C36 S37 C38 C39 0.03(19) . . . . ?
C36 N35 C39 C38 0.4(3) . . . . ?
C36 N35 C39 C40 178.9(2) . . . . ?
C36 C22 C23 C24 -178.0(2) . . . . ?
C26 N21 C22 C36 177.4(2) . . . . ?
C26 N21 C22 C23 -2.6(3) . . . . ?
C26 C25 C27 O29 -12.4(3) . . . . ?
C26 C25 C27 O28 166.1(2) . . . . ?
C26 C25 C24 C23 -2.0(3) . . . . ?
C26 C25 C24 C31 173.6(2) . . . . ?
C25 C24 C31 O33 106.6(2) . . . . ?
C25 C24 C31 O32 -77.7(3) . . . . ?
C39 N35 C36 S37 -0.3(2) . . . . ?
C39 N35 C36 C22 -179.7(2) . . . . ?
C22 N21 C26 C25 0.9(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C22 C23 C24 C31 -175.4(2) . . . . ?
C27 C25 C24 C23 175.4(2) . . . . ?
C27 C25 C24 C31 -9.0(3) . . . . ?
C2 N1 C6 C5 0.8(3) . . . . ?
C23 C24 C31 O33 -77.9(3) . . . . ?
C23 C24 C31 O32 97.9(3) . . . . ?
C24 C25 C27 O29 170.3(2) . . . . ?
C24 C25 C27 O28 -11.2(3) . . . . ?
C16 S17 C18 C19 -0.5(2) . . . . ?
C16 N15 C19 C18 1.3(3) . . . . ?
C16 N15 C19 C20 179.3(2) . . . . ?
C16 C2 C3 C4 -179.5(2) . . . . ?
C19 N15 C16 S17 -1.7(3) . . . . ?
C19 N15 C16 C2 179.0(2) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C5 C4 C7 O9 100.8(3) . . . . ?
C5 C4 C7 O8 -84.9(3) . . . . ?
C4 C5 C6 N1 1.2(3) . . . . ?
C4 C5 C11 O13 178.2(2) . . . . ?
C4 C5 C11 O12 -2.9(3) . . . . ?
C6 N1 C2 C16 178.9(2) . . . . ?
C6 N1 C2 C3 -2.3(3) . . . . ?
C6 C5 C4 C3 -1.7(3) . . . . ?
C6 C5 C4 C7 175.1(2) . . . . ?
C6 C5 C11 O13 -3.7(3) . . . . ?
C6 C5 C11 O12 175.2(2) . . . . ?
C11 C5 C4 C3 176.5(2) . . . . ?
C11 C5 C4 C7 -6.7(3) . . . . ?
C11 C5 C6 N1 -177.0(2) . . . . ?
C3 C2 C16 S17 4.1(3) . . . . ?
C3 C2 C16 N15 -176.6(2) . . . . ?
C3 C4 C7 O9 -82.3(3) . . . . ?
C3 C4 C7 O8 92.0(3) . . . . ?
C38 S37 C36 N35 0.18(19) . . . . ?
C38 S37 C36 C22 179.5(2) . . . . ?
C7 C4 C3 C2 -176.8(2) . . . . ?
C18 S17 C16 N15 1.24(19) . . . . ?
C18 S17 C16 C2 -179.5(2) . . . . ?
C20 C19 C18 S17 -178.2(2) . . . . ?
C40 C39 C38 S37 -178.7(2) . . . . ?
C10 O9 C7 O8 2.2(4) . . . . ?
C10 O9 C7 C4 176.2(2) . . . . ?
C14 O13 C11 O12 2.3(3) . . . . ?
C14 O13 C11 C5 -178.86(19) . . . . ?
C30 O29 C27 O28 2.1(3) . . . . ?
C30 O29 C27 C25 -179.43(19) . . . . ?
C34 O33 C31 O32 2.6(4) . . . . ?
C34 O33 C31 C24 178.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.057
_oxdiff_exptl_absorpt_empirical_full_min 0.922
####################################################################### 
# 
# 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_mob540
_database_code_depnum_ccdc_archive 'CCDC 1980745'
loop_
_audit_author_name
_audit_author_address
'Jakob Kljun'
;University of Ljubljana
Slovenia
;
_audit_update_record             
;
2020-01-29 deposited with the CCDC.	2020-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 Ag N4 O8 S2, B F4'
_chemical_formula_sum            'C24 H20 Ag B F4 N4 O8 S2'
_chemical_formula_weight         751.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 C24 H20 N4 O8 S2 B1 F4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.2044(5)
_cell_length_b                   7.9645(3)
_cell_length_c                   29.6530(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.886(3)
_cell_angle_gamma                90
_cell_volume                     2855.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5352
_cell_measurement_temperature    160(16)
_cell_measurement_theta_max      30.2210
_cell_measurement_theta_min      2.7650
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13853
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -66.00   1.00   22.30    --  -14.36-178.00   0.00   26
  2  ω    -72.00 101.00   1.00   22.30    --   14.52   0.00 -30.00  173
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0498420000
_diffrn_orient_matrix_UB_12      -0.0055779000
_diffrn_orient_matrix_UB_13      0.0097140000
_diffrn_orient_matrix_UB_21      0.0211891000
_diffrn_orient_matrix_UB_22      -0.0706424000
_diffrn_orient_matrix_UB_23      0.0129283000
_diffrn_orient_matrix_UB_31      0.0225602000
_diffrn_orient_matrix_UB_32      0.0539505000
_diffrn_orient_matrix_UB_33      0.0179341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5442
_reflns_number_total             6545
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F21A)=Sof(F23B)=Sof(F22B)=Sof(F24B)=1-FVAR(1)
 Sof(F21)=Sof(F23A)=Sof(F24A)=Sof(F22A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C6(H6), C34(H34), C27(H27), C3(H3), C10(H10), C33(H33), C9(H9)
3.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C15(H15A,H15B,
 H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.22651(2) 0.63565(2) 0.72279(2) 0.02840(6) Uani 1 1 d . . . . .
S32 S -0.12438(4) 0.87949(7) 0.72537(2) 0.02281(12) Uani 1 1 d . . . . .
S8 S 0.54963(4) 0.60482(7) 0.65610(2) 0.02324(12) Uani 1 1 d . . . . .
O37 O -0.15490(12) 0.48478(19) 0.88628(5) 0.0269(3) Uani 1 1 d . . . . .
O42 O 0.25919(12) 0.38676(19) 0.90151(5) 0.0265(3) Uani 1 1 d . . . . .
O38 O -0.03954(12) 0.67604(19) 0.92367(5) 0.0253(3) Uani 1 1 d . . . . .
O18 O 0.01453(12) 0.1382(2) 0.58267(5) 0.0313(4) Uani 1 1 d . . . . .
O41 O 0.09499(13) 0.36290(19) 0.92719(5) 0.0289(4) Uani 1 1 d . . . . .
N1 N 0.23677(14) 0.4601(2) 0.65551(5) 0.0193(4) Uani 1 1 d . . . . .
O13 O 0.26891(16) 0.14076(19) 0.51098(5) 0.0380(4) Uani 1 1 d . . . . .
O14 O 0.31741(17) 0.4049(2) 0.49739(5) 0.0402(4) Uani 1 1 d . . . . .
N25 N 0.13314(13) 0.6122(2) 0.78422(5) 0.0174(3) Uani 1 1 d . . . . .
F21 F 0.7865(6) 0.5788(11) 0.6563(3) 0.0481(15) Uani 0.649(7) 1 d . . P A 1
N11 N 0.39828(13) 0.6522(2) 0.70626(5) 0.0178(3) Uani 1 1 d . . . . .
O17 O 0.04414(14) 0.2628(2) 0.51788(5) 0.0400(4) Uani 1 1 d . . . . .
N35 N 0.06846(14) 0.8046(2) 0.70806(5) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.33160(16) 0.4876(2) 0.63845(6) 0.0166(4) Uani 1 1 d . . . . .
C30 C 0.16855(16) 0.5302(3) 0.82267(6) 0.0185(4) Uani 1 1 d . . . . .
H30 H 0.238441 0.481584 0.825615 0.022 Uiso 1 1 calc R . . . .
C29 C 0.10729(16) 0.5131(2) 0.85859(6) 0.0173(4) Uani 1 1 d . . . . .
C6 C 0.15599(17) 0.3768(3) 0.62951(7) 0.0213(4) Uani 1 1 d . . . . .
H6 H 0.089983 0.357614 0.641048 0.026 Uiso 1 1 calc R . . . .
C7 C 0.41721(16) 0.5805(3) 0.66786(6) 0.0172(4) Uani 1 1 d . . . . .
C28 C 0.00114(16) 0.5828(2) 0.85335(6) 0.0175(4) Uani 1 1 d . . . . .
C26 C 0.03178(16) 0.6822(2) 0.77992(6) 0.0165(4) Uani 1 1 d . . . . .
C31 C 0.00054(16) 0.7805(2) 0.73818(6) 0.0170(4) Uani 1 1 d . . . . .
C34 C 0.02067(18) 0.9054(3) 0.67356(7) 0.0268(5) Uani 1 1 d . . . . .
H34 H 0.057112 0.935699 0.649222 0.032 Uiso 1 1 calc R . . . .
C5 C 0.16609(17) 0.3177(3) 0.58608(6) 0.0198(4) Uani 1 1 d . . . . .
C36 C -0.07414(17) 0.5718(3) 0.88965(7) 0.0200(4) Uani 1 1 d . . . . .
C27 C -0.03693(16) 0.6671(2) 0.81353(6) 0.0173(4) Uani 1 1 d . . . . .
H27 H -0.107615 0.713130 0.809218 0.021 Uiso 1 1 calc R . . . .
C3 C 0.34788(17) 0.4347(3) 0.59507(6) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.414284 0.456735 0.584128 0.023 Uiso 1 1 calc R . . . .
C12 C 0.28210(18) 0.2850(3) 0.52242(7) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.26381(17) 0.3489(2) 0.56845(6) 0.0194(4) Uani 1 1 d . . . . .
C16 C 0.06892(17) 0.2381(3) 0.55794(7) 0.0234(5) Uani 1 1 d . . . . .
C10 C 0.49225(16) 0.7314(3) 0.72703(7) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.494344 0.789259 0.754378 0.026 Uiso 1 1 calc R . . . .
C40 C 0.15094(17) 0.4136(3) 0.89995(6) 0.0196(4) Uani 1 1 d . . . . .
C33 C -0.08290(18) 0.9579(3) 0.67713(7) 0.0267(5) Uani 1 1 d . . . . .
H33 H -0.125365 1.026847 0.656268 0.032 Uiso 1 1 calc R . . . .
C9 C 0.58095(17) 0.7186(3) 0.70468(7) 0.0253(5) Uani 1 1 d . . . . .
H9 H 0.649852 0.765637 0.714502 0.030 Uiso 1 1 calc R . . . .
C43 C 0.31424(19) 0.2967(3) 0.94087(7) 0.0309(5) Uani 1 1 d . . . . .
H43A H 0.378783 0.241387 0.932899 0.046 Uiso 1 1 calc GR . . . .
H43B H 0.264629 0.214761 0.950495 0.046 Uiso 1 1 calc GR . . . .
H43C H 0.335669 0.374539 0.965206 0.046 Uiso 1 1 calc GR . . . .
C19 C -0.0862(2) 0.0642(4) 0.55877(8) 0.0468(7) Uani 1 1 d . . . . .
H19A H -0.068267 -0.003288 0.533964 0.070 Uiso 1 1 calc GR . . . .
H19B H -0.136299 0.151802 0.547167 0.070 Uiso 1 1 calc GR . . . .
H19C H -0.120424 -0.004828 0.579420 0.070 Uiso 1 1 calc GR . . . .
C39 C -0.1044(2) 0.6755(3) 0.96116(8) 0.0388(6) Uani 1 1 d . . . . .
H39A H -0.178104 0.713387 0.950544 0.058 Uiso 1 1 calc GR . . . .
H39B H -0.070861 0.749212 0.984722 0.058 Uiso 1 1 calc GR . . . .
H39C H -0.107122 0.563685 0.973013 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.3360(3) 0.3555(4) 0.45145(8) 0.0575(9) Uani 1 1 d . . . . .
H15A H 0.344976 0.454204 0.433722 0.086 Uiso 1 1 calc GR . . . .
H15B H 0.273671 0.292242 0.437281 0.086 Uiso 1 1 calc GR . . . .
H15C H 0.401532 0.287833 0.453242 0.086 Uiso 1 1 calc GR . . . .
B20 B 0.8318(2) 0.4233(4) 0.66563(10) 0.0323(6) Uani 1 1 d . . . . .
F23A F 0.8207(5) 0.3313(4) 0.62421(11) 0.0797(18) Uani 0.649(7) 1 d . . P A 2
F24A F 0.7844(2) 0.3332(6) 0.69630(12) 0.0630(15) Uani 0.649(7) 1 d . . P A 2
F22A F 0.9463(6) 0.4384(8) 0.6805(3) 0.0379(13) Uani 0.649(7) 1 d . . P A 2
F21A F 0.8100(11) 0.5724(18) 0.6441(4) 0.040(2) Uani 0.351(7) 1 d . . P A 2
F23B F 0.7644(5) 0.3069(7) 0.6499(4) 0.077(3) Uani 0.351(7) 1 d . . P A 3
F22B F 0.9362(12) 0.3835(15) 0.6714(5) 0.039(2) Uani 0.351(7) 1 d . . P A 3
F24B F 0.8016(5) 0.4634(11) 0.71202(19) 0.060(2) Uani 0.351(7) 1 d . . P A 3


_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 2.4531(16) . ?
Ag1 N25 2.2851(16) . ?
Ag1 N11 2.2212(17) . ?
Ag1 N35 2.3433(17) . ?
S32 C31 1.712(2) . ?
S32 C33 1.700(2) . ?
S8 C7 1.710(2) . ?
S8 C9 1.701(2) . ?
O37 C36 1.198(2) . ?
O42 C40 1.333(2) . ?
O42 C43 1.453(2) . ?
O38 C36 1.330(3) . ?
O38 C39 1.450(3) . ?
O18 C16 1.321(3) . ?
O18 C19 1.457(3) . ?
O41 C40 1.197(2) . ?
N1 C2 1.343(2) . ?
N1 C6 1.341(3) . ?
O13 C12 1.203(3) . ?
O14 C12 1.318(3) . ?
O14 C15 1.465(3) . ?
N25 C30 1.333(2) . ?
N25 C26 1.347(2) . ?
F21 B20 1.369(8) . ?
N11 C7 1.322(2) . ?
N11 C10 1.378(3) . ?
O17 C16 1.201(2) . ?
N35 C31 1.313(3) . ?
N35 C34 1.366(3) . ?
C2 C7 1.466(3) . ?
C2 C3 1.393(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.390(3) . ?
C29 C28 1.398(3) . ?
C29 C40 1.496(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.393(3) . ?
C28 C36 1.510(3) . ?
C28 C27 1.382(3) . ?
C26 C31 1.470(3) . ?
C26 C27 1.393(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.349(3) . ?
C5 C4 1.389(3) . ?
C5 C16 1.494(3) . ?
C27 H27 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C12 C4 1.502(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.348(3) . ?
C33 H33 0.9300 . ?
C9 H9 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B20 F23A 1.421(4) . ?
B20 F24A 1.350(4) . ?
B20 F22A 1.411(8) . ?
B20 F21A 1.358(14) . ?
B20 F23B 1.285(6) . ?
B20 F22B 1.300(15) . ?
B20 F24B 1.507(6) . ?

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
N25 Ag1 N1 133.51(6) . . ?
N25 Ag1 N35 73.00(6) . . ?
N11 Ag1 N1 72.51(6) . . ?
N11 Ag1 N25 140.33(6) . . ?
N11 Ag1 N35 134.62(6) . . ?
N35 Ag1 N1 107.95(6) . . ?
C33 S32 C31 89.83(10) . . ?
C9 S8 C7 89.80(10) . . ?
C40 O42 C43 116.98(17) . . ?
C36 O38 C39 115.45(17) . . ?
C16 O18 C19 115.38(17) . . ?
C2 N1 Ag1 110.87(12) . . ?
C6 N1 Ag1 129.34(13) . . ?
C6 N1 C2 117.88(16) . . ?
C12 O14 C15 115.70(18) . . ?
C30 N25 Ag1 125.66(13) . . ?
C30 N25 C26 118.00(17) . . ?
C26 N25 Ag1 116.28(12) . . ?
C7 N11 Ag1 116.48(13) . . ?
C7 N11 C10 110.46(17) . . ?
C10 N11 Ag1 132.96(13) . . ?
C31 N35 Ag1 111.69(13) . . ?
C31 N35 C34 110.53(18) . . ?
C34 N35 Ag1 137.11(14) . . ?
N1 C2 C7 116.02(16) . . ?
N1 C2 C3 122.54(17) . . ?
C3 C2 C7 121.43(18) . . ?
N25 C30 H30 118.0 . . ?
N25 C30 C29 123.93(18) . . ?
C29 C30 H30 118.0 . . ?
C30 C29 C28 117.61(18) . . ?
C30 C29 C40 120.80(18) . . ?
C28 C29 C40 121.46(18) . . ?
N1 C6 H6 118.4 . . ?
N1 C6 C5 123.21(19) . . ?
C5 C6 H6 118.4 . . ?
N11 C7 S8 114.09(15) . . ?
N11 C7 C2 122.40(18) . . ?
C2 C7 S8 123.50(14) . . ?
C29 C28 C36 122.86(17) . . ?
C27 C28 C29 119.04(18) . . ?
C27 C28 C36 118.10(18) . . ?
N25 C26 C31 115.40(17) . . ?
N25 C26 C27 122.11(18) . . ?
C27 C26 C31 122.45(18) . . ?
N35 C31 S32 114.06(15) . . ?
N35 C31 C26 122.37(18) . . ?
C26 C31 S32 123.53(15) . . ?
N35 C34 H34 122.2 . . ?
C33 C34 N35 115.6(2) . . ?
C33 C34 H34 122.2 . . ?
C6 C5 C16 119.72(19) . . ?
C4 C5 C6 118.51(18) . . ?
C4 C5 C16 121.49(18) . . ?
O37 C36 O38 126.62(19) . . ?
O37 C36 C28 123.24(18) . . ?
O38 C36 C28 110.08(17) . . ?
C28 C27 C26 119.25(18) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.12(19) . . ?
C4 C3 H3 120.4 . . ?
O13 C12 O14 125.10(19) . . ?
O13 C12 C4 123.3(2) . . ?
O14 C12 C4 111.56(18) . . ?
C5 C4 C12 121.61(18) . . ?
C3 C4 C5 118.73(18) . . ?
C3 C4 C12 119.60(19) . . ?
O18 C16 C5 111.48(17) . . ?
O17 C16 O18 124.8(2) . . ?
O17 C16 C5 123.8(2) . . ?
N11 C10 H10 122.6 . . ?
C9 C10 N11 114.90(18) . . ?
C9 C10 H10 122.6 . . ?
O42 C40 C29 110.69(17) . . ?
O41 C40 O42 125.23(19) . . ?
O41 C40 C29 124.06(19) . . ?
S32 C33 H33 125.0 . . ?
C34 C33 S32 110.02(16) . . ?
C34 C33 H33 125.0 . . ?
S8 C9 H9 124.6 . . ?
C10 C9 S8 110.75(16) . . ?
C10 C9 H9 124.6 . . ?
O42 C43 H43A 109.5 . . ?
O42 C43 H43B 109.5 . . ?
O42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O38 C39 H39A 109.5 . . ?
O38 C39 H39B 109.5 . . ?
O38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F24A B20 F23A 108.0(3) . . ?
F24A B20 F22A 109.5(4) . . ?
F24A B20 F21A 135.1(5) . . ?
F22A B20 F23A 106.7(4) . . ?
F21A B20 F23A 93.1(6) . . ?
F21A B20 F22A 101.2(7) . . ?
F23B B20 F22B 116.1(6) . . ?
F23B B20 F24B 105.1(5) . . ?
F22B B20 F24B 106.8(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.075 0.418 0.432 25.2 3.9 ?
2 -0.075 0.582 0.568 25.2 3.9 ?
3 0.425 -0.082 0.068 25.2 3.9 ?
4 0.575 0.082 0.932 25.2 3.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.694
