# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2027555'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            work
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Ag N4, C F3 O3 S'
_chemical_formula_sum            'C15 H14 Ag F3 N4 O3 S'
_chemical_formula_weight         495.23

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.335(4)
_cell_length_b                   16.400(5)
_cell_length_c                   8.497(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.567(5)
_cell_angle_gamma                90.00
_cell_volume                     1854.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2264
_cell_measurement_theta_min      2.485
_cell_measurement_theta_max      24.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4541
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         24.98
_reflns_number_total             2924
_reflns_number_gt                2412
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0954P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(7)
_refine_ls_number_reflns         2924
_refine_ls_number_parameters     245
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1621
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.85661(7) 0.51907(6) 0.25923(8) 0.0256(3) Uani 1 1 d . . .
N1 N 0.7282(7) 0.4710(7) 0.1283(11) 0.020(3) Uani 1 1 d . . .
C2 C 0.6718(16) 0.5103(11) 0.023(2) 0.027(5) Uani 1 1 d . . .
H2 H 0.6814 0.5655 -0.0068 0.033 Uiso 1 1 calc R . .
N3 N 0.5977(8) 0.4615(7) -0.0392(12) 0.022(3) Uani 1 1 d . . .
C4 C 0.6109(10) 0.3886(9) 0.0357(15) 0.026(3) Uani 1 1 d . . .
H4 H 0.5693 0.3418 0.0220 0.032 Uiso 1 1 calc R . .
C5 C 0.6931(11) 0.3953(10) 0.1315(16) 0.031(3) Uani 1 1 d . . .
H5 H 0.7224 0.3522 0.1932 0.037 Uiso 1 1 calc R . .
C6 C 0.5139(10) 0.4862(11) -0.1518(17) 0.026(3) Uani 1 1 d . . .
H6A H 0.4881 0.4373 -0.2094 0.031 Uiso 1 1 calc R . .
H6B H 0.5401 0.5242 -0.2300 0.031 Uiso 1 1 calc R . .
C7 C 0.4295(10) 0.5262(8) -0.0762(15) 0.020(3) Uani 1 1 d U . .
C8 C 0.4220(11) 0.6091(9) -0.0805(15) 0.030(3) Uani 1 1 d . . .
H8 H 0.4685 0.6403 -0.1356 0.036 Uiso 1 1 calc R . .
C9 C 0.3453(11) 0.6480(10) -0.0036(19) 0.036(4) Uani 1 1 d . . .
H9 H 0.3406 0.7057 -0.0054 0.043 Uiso 1 1 calc R . .
C10 C 0.2768(10) 0.6030(9) 0.0747(16) 0.029(3) Uani 1 1 d . . .
H10 H 0.2256 0.6298 0.1280 0.035 Uiso 1 1 calc R . .
C11 C 0.2824(11) 0.5194(9) 0.0756(17) 0.026(3) Uani 1 1 d . . .
C12 C 0.3594(12) 0.4816(8) -0.0010(18) 0.020(3) Uani 1 1 d . . .
H12 H 0.3636 0.4238 -0.0012 0.024 Uiso 1 1 calc R . .
C13 C 0.2034(12) 0.4682(10) 0.154(2) 0.032(4) Uani 1 1 d . . .
H13A H 0.2367 0.4212 0.2081 0.039 Uiso 1 1 calc R . .
H13B H 0.1721 0.5017 0.2346 0.039 Uiso 1 1 calc R . .
N14 N 0.1260(8) 0.4388(8) 0.0414(12) 0.024(3) Uani 1 1 d . . .
C15 C 0.0410(14) 0.4796(10) -0.004(2) 0.020(4) Uani 1 1 d U . .
H15 H 0.0211 0.5294 0.0422 0.024 Uiso 1 1 calc R . .
N16 N -0.0110(8) 0.4418(7) -0.1190(13) 0.023(3) Uani 1 1 d . . .
C17 C 0.0384(10) 0.3700(9) -0.1439(15) 0.028(3) Uani 1 1 d . . .
H17 H 0.0162 0.3283 -0.2154 0.034 Uiso 1 1 calc R . .
C18 C 0.1278(10) 0.3686(9) -0.0453(16) 0.028(3) Uani 1 1 d . . .
H18 H 0.1783 0.3277 -0.0403 0.034 Uiso 1 1 calc R . .
S19 S 0.8869(2) 0.7078(2) -0.0427(4) 0.0244(7) Uani 1 1 d . . .
O20 O 0.9383(8) 0.7584(6) 0.0779(11) 0.036(2) Uani 1 1 d . . .
O21 O 0.8008(7) 0.7443(6) -0.1218(12) 0.034(2) Uani 1 1 d . . .
O22 O 0.8737(7) 0.6244(6) -0.0008(11) 0.030(2) Uani 1 1 d . . .
C23 C 0.9759(10) 0.7019(9) -0.1973(16) 0.029(3) Uani 1 1 d . . .
F24 F 0.9388(6) 0.6584(5) -0.3177(10) 0.039(2) Uani 1 1 d . . .
F25 F 1.0612(6) 0.6649(6) -0.1423(10) 0.043(2) Uani 1 1 d . . .
F26 F 1.0014(6) 0.7753(5) -0.2481(9) 0.036(2) 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 N16 2.091(10) 2_665 ?
Ag1 N1 2.134(11) . ?
N1 C2 1.31(2) . ?
N1 C5 1.328(18) . ?
C2 N3 1.35(2) . ?
C2 H2 0.9500 . ?
N3 C4 1.361(18) . ?
N3 C6 1.481(18) . ?
C4 C5 1.329(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.48(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.36(2) . ?
C7 C12 1.38(2) . ?
C8 C9 1.40(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.40(2) . ?
C11 C13 1.53(2) . ?
C12 H12 0.9500 . ?
C13 N14 1.445(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N14 C15 1.35(2) . ?
N14 C18 1.367(18) . ?
C15 N16 1.32(2) . ?
C15 H15 0.9500 . ?
N16 C17 1.371(18) . ?
N16 Ag1 2.091(10) 2_464 ?
C17 C18 1.41(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
S19 O21 1.426(9) . ?
S19 O22 1.427(10) . ?
S19 O20 1.456(10) . ?
S19 C23 1.827(14) . ?
C23 F24 1.319(16) . ?
C23 F26 1.330(16) . ?
C23 F25 1.347(16) . ?

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
N16 Ag1 N1 175.4(5) 2_665 . ?
C2 N1 C5 106.7(13) . . ?
C2 N1 Ag1 125.9(11) . . ?
C5 N1 Ag1 127.4(9) . . ?
N1 C2 N3 110.5(15) . . ?
N1 C2 H2 124.7 . . ?
N3 C2 H2 124.7 . . ?
C2 N3 C4 105.6(12) . . ?
C2 N3 C6 126.3(13) . . ?
C4 N3 C6 127.8(12) . . ?
C5 C4 N3 106.9(12) . . ?
C5 C4 H4 126.5 . . ?
N3 C4 H4 126.5 . . ?
N1 C5 C4 110.1(13) . . ?
N1 C5 H5 124.9 . . ?
C4 C5 H5 124.9 . . ?
N3 C6 C7 113.8(11) . . ?
N3 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C12 119.5(14) . . ?
C8 C7 C6 119.1(14) . . ?
C12 C7 C6 121.5(13) . . ?
C7 C8 C9 119.7(14) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.5(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.0(14) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 118.9(15) . . ?
C10 C11 C13 120.7(14) . . ?
C12 C11 C13 120.3(14) . . ?
C7 C12 C11 121.4(12) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N14 C13 C11 112.2(13) . . ?
N14 C13 H13A 109.2 . . ?
C11 C13 H13A 109.2 . . ?
N14 C13 H13B 109.2 . . ?
C11 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 N14 C18 107.8(12) . . ?
C15 N14 C13 125.0(14) . . ?
C18 N14 C13 127.0(12) . . ?
N16 C15 N14 111.8(14) . . ?
N16 C15 H15 124.1 . . ?
N14 C15 H15 124.1 . . ?
C15 N16 C17 106.4(13) . . ?
C15 N16 Ag1 127.8(11) . 2_464 ?
C17 N16 Ag1 125.8(9) . 2_464 ?
N16 C17 C18 108.5(12) . . ?
N16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
N14 C18 C17 105.3(12) . . ?
N14 C18 H18 127.4 . . ?
C17 C18 H18 127.4 . . ?
O21 S19 O22 114.3(6) . . ?
O21 S19 O20 115.0(6) . . ?
O22 S19 O20 115.5(6) . . ?
O21 S19 C23 102.9(6) . . ?
O22 S19 C23 103.0(6) . . ?
O20 S19 C23 103.7(6) . . ?
F24 C23 F26 109.3(11) . . ?
F24 C23 F25 107.0(12) . . ?
F26 C23 F25 107.0(10) . . ?
F24 C23 S19 110.9(9) . . ?
F26 C23 S19 112.1(10) . . ?
F25 C23 S19 110.3(9) . . ?

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

C5 N1 C2 N3 2.3(19) . . . . ?
Ag1 N1 C2 N3 179.1(9) . . . . ?
N1 C2 N3 C4 0.4(19) . . . . ?
N1 C2 N3 C6 174.3(12) . . . . ?
C2 N3 C4 C5 -2.8(16) . . . . ?
C6 N3 C4 C5 -176.7(13) . . . . ?
C2 N1 C5 C4 -4.1(18) . . . . ?
Ag1 N1 C5 C4 179.1(9) . . . . ?
N3 C4 C5 N1 4.3(16) . . . . ?
C2 N3 C6 C7 -81.2(19) . . . . ?
C4 N3 C6 C7 91.5(17) . . . . ?
N3 C6 C7 C8 100.5(15) . . . . ?
N3 C6 C7 C12 -79.0(17) . . . . ?
C12 C7 C8 C9 2.4(19) . . . . ?
C6 C7 C8 C9 -177.1(12) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C9 C10 C11 C13 -176.5(13) . . . . ?
C8 C7 C12 C11 -2(2) . . . . ?
C6 C7 C12 C11 177.4(12) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C13 C11 C12 C7 178.1(12) . . . . ?
C10 C11 C13 N14 97.3(17) . . . . ?
C12 C11 C13 N14 -80.5(17) . . . . ?
C11 C13 N14 C15 -88.2(18) . . . . ?
C11 C13 N14 C18 87.2(18) . . . . ?
C18 N14 C15 N16 -2.5(18) . . . . ?
C13 N14 C15 N16 173.7(13) . . . . ?
N14 C15 N16 C17 4.2(18) . . . . ?
N14 C15 N16 Ag1 -176.4(9) . . . 2_464 ?
C15 N16 C17 C18 -4.3(16) . . . . ?
Ag1 N16 C17 C18 176.3(9) 2_464 . . . ?
C15 N14 C18 C17 -0.3(16) . . . . ?
C13 N14 C18 C17 -176.4(13) . . . . ?
N16 C17 C18 N14 2.8(15) . . . . ?
O21 S19 C23 F24 -58.9(11) . . . . ?
O22 S19 C23 F24 60.2(11) . . . . ?
O20 S19 C23 F24 -179.1(10) . . . . ?
O21 S19 C23 F26 63.6(10) . . . . ?
O22 S19 C23 F26 -177.4(9) . . . . ?
O20 S19 C23 F26 -56.6(10) . . . . ?
O21 S19 C23 F25 -177.3(9) . . . . ?
O22 S19 C23 F25 -58.2(10) . . . . ?
O20 S19 C23 F25 62.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.348
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.197
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 O20 4_464 0.95 2.95 3.64(2) 130
C9 H9 F24 4_465 0.95 2.99 3.73(2) 135
C5 H5 F24 2_565 0.95 2.90 3.39(2) 114
C15 H15 F25 1_455 0.95 2.79 3.28(2) 113
C6 H6A F26 3_445 0.99 2.69 3.56(2) 147
C4 H4 F26 3_445 0.95 2.65 3.31(2) 127
C12 H12 O20 3_445 0.95 2.95 3.86(2) 159

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2027557'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            work
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 N4, 2(H2 O)'
_chemical_formula_sum            'C14 H18 N4 O2'
_chemical_formula_weight         274.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2
_symmetry_space_group_name_Hall  'C 2y'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.748(7)
_cell_length_b                   9.455(4)
_cell_length_c                   4.562(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.666(8)
_cell_angle_gamma                90.00
_cell_volume                     710.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    494
_cell_measurement_theta_min      2.475
_cell_measurement_theta_max      22.983

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2258
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         28.37
_reflns_number_total             1237
_reflns_number_gt                1037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.0535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1237
_refine_ls_number_parameters     107
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.31456(12) -0.0182(3) 0.2429(5) 0.0313(6) Uani 1 1 d . . .
C2 C 0.25950(15) 0.0314(3) 0.3862(6) 0.0287(6) Uani 1 1 d . . .
H2 H 0.2683 0.1107 0.5161 0.034 Uiso 1 1 calc R . .
N3 N 0.18947(12) -0.0412(2) 0.3310(4) 0.0234(5) Uani 1 1 d . . .
C4 C 0.20009(15) -0.1463(3) 0.1360(5) 0.0269(6) Uani 1 1 d . . .
H4 H 0.1615 -0.2157 0.0528 0.032 Uiso 1 1 calc R . .
C5 C 0.27656(14) -0.1314(3) 0.0859(5) 0.0281(6) Uani 1 1 d . . .
H5 H 0.3009 -0.1909 -0.0406 0.034 Uiso 1 1 calc R . .
H11A H 0.4113 0.0778 0.2233 0.042(9) Uani 1 1 d RD . .
C6 C 0.11456(14) -0.0096(3) 0.4432(5) 0.0273(6) Uani 1 1 d . . .
H12 H 0.1281 0.0471 0.6282 0.033 Uiso 1 1 calc R . .
H6B H 0.0895 -0.0992 0.4929 0.033 Uiso 1 1 calc R . .
C7 C 0.05435(14) 0.0708(3) 0.2163(5) 0.0214(6) Uani 1 1 d . . .
C8 C 0.05294(16) 0.2176(3) 0.2140(6) 0.0291(6) Uani 1 1 d . . .
H8 H 0.0890 0.2683 0.3624 0.035 Uiso 1 1 calc R . .
C9 C 0.0000 0.2910(4) 0.0000 0.0360(10) Uani 1 2 d S . .
H9 H 0.0000 0.3914 0.0000 0.043 Uiso 1 2 calc SR . .
C10 C 0.0000 -0.0016(4) 0.0000 0.0204(7) Uani 1 2 d S . .
H10 H 0.0000 -0.1020 0.0000 0.025 Uiso 1 2 calc SR . .
O11 O 0.45309(11) 0.1492(2) 0.2209(5) 0.0360(5) Uani 1 1 d D . .
H11B H 0.4979(11) 0.119(3) 0.377(7) 0.07(2) Uiso 0.50 1 d PD A 2
H11C H 0.473(2) 0.132(3) 0.036(5) 0.08(3) Uiso 0.50 1 d PD B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.312(3) . ?
N1 C5 1.376(3) . ?
C2 N3 1.342(3) . ?
C2 H2 0.9500 . ?
N3 C4 1.367(3) . ?
N3 C6 1.470(3) . ?
C4 C5 1.350(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.510(3) . ?
C6 H12 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.388(3) . ?
C7 C10 1.392(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C8 1.379(3) 2 ?
C9 H9 0.9500 . ?
C10 C7 1.392(3) 2 ?
C10 H10 0.9500 . ?
O11 H11A 0.9741 . ?
O11 H11B 0.976(4) . ?
O11 H11C 0.976(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C5 103.7(2) . . ?
N1 C2 N3 113.2(2) . . ?
N1 C2 H2 123.4 . . ?
N3 C2 H2 123.4 . . ?
C2 N3 C4 106.2(2) . . ?
C2 N3 C6 127.1(2) . . ?
C4 N3 C6 126.6(2) . . ?
C5 C4 N3 106.0(2) . . ?
C5 C4 H4 127.0 . . ?
N3 C4 H4 127.0 . . ?
C4 C5 N1 110.8(2) . . ?
C4 C5 H5 124.6 . . ?
N1 C5 H5 124.6 . . ?
N3 C6 C7 111.58(19) . . ?
N3 C6 H12 109.3 . . ?
C7 C6 H12 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H12 C6 H6B 108.0 . . ?
C8 C7 C10 118.6(3) . . ?
C8 C7 C6 121.1(2) . . ?
C10 C7 C6 120.3(2) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C8 119.6(4) 2 . ?
C8 C9 H9 120.2 2 . ?
C8 C9 H9 120.2 . . ?
C7 C10 C7 121.1(3) 2 . ?
C7 C10 H10 119.4 2 . ?
C7 C10 H10 119.4 . . ?
H11A O11 H11B 104.4 . . ?
H11A O11 H11C 104.4 . . ?
H11B O11 H11C 104.2(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
C5 N1 C2 N3 -0.3(3) . . . . ?
N1 C2 N3 C4 0.0(3) . . . . ?
N1 C2 N3 C6 -176.8(2) . . . . ?
C2 N3 C4 C5 0.3(3) . . . . ?
C6 N3 C4 C5 177.2(2) . . . . ?
N3 C4 C5 N1 -0.5(3) . . . . ?
C2 N1 C5 C4 0.5(3) . . . . ?
C2 N3 C6 C7 97.7(3) . . . . ?
C4 N3 C6 C7 -78.5(3) . . . . ?
N3 C6 C7 C8 -91.8(3) . . . . ?
N3 C6 C7 C10 86.9(3) . . . . ?
C10 C7 C8 C9 -1.1(4) . . . . ?
C6 C7 C8 C9 177.56(18) . . . . ?
C7 C8 C9 C8 0.56(19) . . . 2 ?
C8 C7 C10 C7 0.54(18) . . . 2 ?
C6 C7 C10 C7 -178.1(2) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.043
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O11 H11A N1 1_555 0.97 1.87 2.826(3) 165
O11 H11B O11 2_656 0.98 1.89 2.734(3) 143
O11 H11C O11 2_655 0.98 1.86 2.776(3) 154
C4 H4 O11 4_545 0.95 2.45 3.380(4) 168
C10 H10 O11 3_445 0.95 2.73 3.582(4) 149
C6 H6B O11 4_546 0.99 2.87 3.831(4) 165
C9 H9 O11 4_555 0.95 2.80 3.661(5) 150
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2027556'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            work
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 Ag F3 N4 O3 S'
_chemical_formula_weight         509.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.3761(7)
_cell_length_b                   16.6393(10)
_cell_length_c                   8.5931(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.452(3)
_cell_angle_gamma                90.00
_cell_volume                     1909.09(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2771
_cell_measurement_theta_min      4.245
_cell_measurement_theta_max      70.96

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    9.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2663
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8156
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         70.95
_reflns_number_total             2764
_reflns_number_gt                2387
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.146(17)
_refine_ls_number_reflns         2764
_refine_ls_number_parameters     255
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.75796(6) 0.02276(4) 0.43733(7) 0.02597(18) Uani 1 1 d . . .
N1 N 0.8858(6) -0.0230(6) 0.5617(9) 0.0242(18) Uani 1 1 d . . .
C2 C 0.9420(10) 0.0101(8) 0.6753(17) 0.023(3) Uani 1 1 d . . .
H2 H 0.9318 0.0627 0.7144 0.028 Uiso 1 1 calc R . .
N3 N 1.0142(6) -0.0387(5) 0.7283(10) 0.0229(19) Uani 1 1 d . . .
C4 C 1.0026(8) -0.1106(6) 0.6530(12) 0.029(2) Uani 1 1 d . . .
H4 H 1.0428 -0.1573 0.6687 0.035 Uiso 1 1 calc R . .
C5 C 0.9223(8) -0.1015(6) 0.5515(13) 0.028(2) Uani 1 1 d . . .
H5 H 0.8948 -0.1421 0.4839 0.033 Uiso 1 1 calc R . .
C6 C 1.0955(7) -0.0184(7) 0.8447(11) 0.024(2) Uani 1 1 d . . .
H6A H 1.1187 -0.0682 0.8987 0.029 Uiso 1 1 calc R . .
H6B H 1.0689 0.0178 0.9237 0.029 Uiso 1 1 calc R . .
C7 C 1.1817(8) 0.0207(8) 0.7772(13) 0.026(3) Uani 1 1 d . . .
C8 C 1.1974(7) 0.1031(6) 0.7925(12) 0.025(2) Uani 1 1 d . . .
H8 H 1.1514 0.1335 0.8485 0.029 Uiso 1 1 calc R . .
C9 C 1.2768(7) 0.1431(6) 0.7299(13) 0.026(2) Uani 1 1 d . . .
C10 C 1.3424(7) 0.0973(6) 0.6452(12) 0.027(2) Uani 1 1 d . . .
H10 H 1.3961 0.1230 0.5976 0.033 Uiso 1 1 calc R . .
C11 C 1.3299(9) 0.0134(8) 0.6295(15) 0.030(3) Uani 1 1 d . . .
C12 C 1.2494(8) -0.0225(7) 0.6956(13) 0.028(2) Uani 1 1 d . . .
H12 H 1.2404 -0.0788 0.6844 0.034 Uiso 1 1 calc R . .
C13 C 1.4087(7) -0.0346(6) 0.5506(12) 0.025(2) Uani 1 1 d . . .
H13A H 1.3769 -0.0818 0.4979 0.030 Uiso 1 1 calc R . .
H13B H 1.4383 -0.0009 0.4703 0.030 Uiso 1 1 calc R . .
N14 N 1.4879(6) -0.0616(5) 0.6634(10) 0.0254(19) Uani 1 1 d . . .
C15 C 1.5730(12) -0.0234(7) 0.7066(18) 0.026(3) Uani 1 1 d . . .
H15 H 1.5936 0.0252 0.6605 0.032 Uiso 1 1 calc R . .
N16 N 1.6247(6) -0.0604(5) 0.8195(9) 0.0220(18) Uani 1 1 d . . .
C17 C 1.5708(7) -0.1300(6) 0.8471(13) 0.026(2) Uani 1 1 d . . .
H17 H 1.5910 -0.1710 0.9193 0.031 Uiso 1 1 calc R . .
C18 C 1.4853(7) -0.1303(6) 0.7554(12) 0.026(2) Uani 1 1 d . . .
H18 H 1.4336 -0.1695 0.7540 0.032 Uiso 1 1 calc R . .
S19 S 0.72607(19) 0.20760(14) 0.7379(3) 0.0258(6) Uani 1 1 d . . .
O20 O 0.6782(6) 0.2584(5) 0.6214(9) 0.036(2) Uani 1 1 d . . .
O21 O 0.8126(5) 0.2407(5) 0.8205(9) 0.0395(19) Uani 1 1 d . . .
O22 O 0.7357(6) 0.1245(4) 0.6933(10) 0.0369(19) Uani 1 1 d . . .
C23 C 0.6342(8) 0.2000(6) 0.8878(13) 0.029(2) Uani 1 1 d . . .
F24 F 0.6673(5) 0.1513(3) 1.0012(7) 0.0361(15) Uani 1 1 d . . .
F25 F 0.5476(5) 0.1722(5) 0.8262(9) 0.055(2) Uani 1 1 d . . .
F26 F 0.6161(5) 0.2715(4) 0.9499(8) 0.0446(17) Uani 1 1 d . . .
C27 C 1.2956(9) 0.2323(7) 0.7570(18) 0.045(4) Uani 1 1 d . . .
H27A H 1.2322 0.2593 0.7750 0.067 Uiso 1 1 calc R . .
H27B H 1.3246 0.2557 0.6651 0.067 Uiso 1 1 calc R . .
H27C H 1.3423 0.2395 0.8483 0.067 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N16 2.092(8) 2_454 ?
Ag1 N1 2.104(8) . ?
N1 C2 1.317(16) . ?
N1 C5 1.398(13) . ?
C2 N3 1.322(16) . ?
C2 H2 0.9500 . ?
N3 C4 1.363(12) . ?
N3 C6 1.473(12) . ?
C4 C5 1.351(14) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.473(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.380(16) . ?
C7 C8 1.393(15) . ?
C8 C9 1.389(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(14) . ?
C9 C27 1.521(15) . ?
C10 C11 1.412(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(17) . ?
C11 C13 1.514(15) . ?
C12 H12 0.9500 . ?
C13 N14 1.464(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N14 C15 1.337(18) . ?
N14 C18 1.390(13) . ?
C15 N16 1.310(17) . ?
C15 H15 0.9500 . ?
N16 C17 1.394(13) . ?
N16 Ag1 2.092(8) 2_655 ?
C17 C18 1.349(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
S19 O21 1.432(8) . ?
S19 O20 1.432(8) . ?
S19 O22 1.443(7) . ?
S19 C23 1.837(10) . ?
C23 F24 1.323(12) . ?
C23 F25 1.328(12) . ?
C23 F26 1.331(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
N16 Ag1 N1 175.5(4) 2_454 . ?
C2 N1 C5 104.6(9) . . ?
C2 N1 Ag1 129.4(8) . . ?
C5 N1 Ag1 125.6(7) . . ?
N1 C2 N3 111.7(11) . . ?
N1 C2 H2 124.1 . . ?
N3 C2 H2 124.1 . . ?
C2 N3 C4 108.4(10) . . ?
C2 N3 C6 126.0(9) . . ?
C4 N3 C6 125.6(9) . . ?
C5 C4 N3 105.8(9) . . ?
C5 C4 H4 127.1 . . ?
N3 C4 H4 127.1 . . ?
C4 C5 N1 109.3(9) . . ?
C4 C5 H5 125.3 . . ?
N1 C5 H5 125.3 . . ?
N3 C6 C7 113.4(8) . . ?
N3 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C12 C7 C8 117.4(10) . . ?
C12 C7 C6 121.6(11) . . ?
C8 C7 C6 121.0(11) . . ?
C9 C8 C7 123.4(10) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 117.2(9) . . ?
C8 C9 C27 122.1(9) . . ?
C10 C9 C27 120.6(9) . . ?
C9 C10 C11 121.0(10) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.5(12) . . ?
C12 C11 C13 122.5(12) . . ?
C10 C11 C13 118.9(11) . . ?
C7 C12 C11 122.4(11) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N14 C13 C11 111.2(8) . . ?
N14 C13 H13A 109.4 . . ?
C11 C13 H13A 109.4 . . ?
N14 C13 H13B 109.4 . . ?
C11 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 N14 C18 106.4(9) . . ?
C15 N14 C13 127.4(10) . . ?
C18 N14 C13 126.0(8) . . ?
N16 C15 N14 112.7(11) . . ?
N16 C15 H15 123.7 . . ?
N14 C15 H15 123.7 . . ?
C15 N16 C17 105.1(10) . . ?
C15 N16 Ag1 128.0(8) . 2_655 ?
C17 N16 Ag1 127.0(7) . 2_655 ?
C18 C17 N16 109.4(9) . . ?
C18 C17 H17 125.3 . . ?
N16 C17 H17 125.3 . . ?
C17 C18 N14 106.3(8) . . ?
C17 C18 H18 126.9 . . ?
N14 C18 H18 126.9 . . ?
O21 S19 O20 115.7(5) . . ?
O21 S19 O22 114.7(5) . . ?
O20 S19 O22 115.1(5) . . ?
O21 S19 C23 103.5(5) . . ?
O20 S19 C23 103.9(5) . . ?
O22 S19 C23 101.2(5) . . ?
F24 C23 F25 108.9(9) . . ?
F24 C23 F26 108.3(9) . . ?
F25 C23 F26 107.2(8) . . ?
F24 C23 S19 110.5(7) . . ?
F25 C23 S19 110.4(8) . . ?
F26 C23 S19 111.4(7) . . ?
C9 C27 H27A 109.5 . . ?
C9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C5 N1 C2 N3 4.6(13) . . . . ?
Ag1 N1 C2 N3 177.7(7) . . . . ?
N1 C2 N3 C4 -3.9(14) . . . . ?
N1 C2 N3 C6 174.2(9) . . . . ?
C2 N3 C4 C5 1.3(12) . . . . ?
C6 N3 C4 C5 -176.8(9) . . . . ?
N3 C4 C5 N1 1.5(11) . . . . ?
C2 N1 C5 C4 -3.7(12) . . . . ?
Ag1 N1 C5 C4 -177.1(6) . . . . ?
C2 N3 C6 C7 -84.8(14) . . . . ?
C4 N3 C6 C7 92.9(13) . . . . ?
N3 C6 C7 C12 -75.8(13) . . . . ?
N3 C6 C7 C8 103.7(12) . . . . ?
C12 C7 C8 C9 0.1(16) . . . . ?
C6 C7 C8 C9 -179.4(10) . . . . ?
C7 C8 C9 C10 1.2(15) . . . . ?
C7 C8 C9 C27 -176.1(11) . . . . ?
C8 C9 C10 C11 -2.3(15) . . . . ?
C27 C9 C10 C11 175.1(11) . . . . ?
C9 C10 C11 C12 2.0(16) . . . . ?
C9 C10 C11 C13 -174.0(10) . . . . ?
C8 C7 C12 C11 -0.5(18) . . . . ?
C6 C7 C12 C11 179.0(9) . . . . ?
C10 C11 C12 C7 -0.6(18) . . . . ?
C13 C11 C12 C7 175.2(9) . . . . ?
C12 C11 C13 N14 -86.5(13) . . . . ?
C10 C11 C13 N14 89.3(12) . . . . ?
C11 C13 N14 C15 -90.7(14) . . . . ?
C11 C13 N14 C18 84.2(13) . . . . ?
C18 N14 C15 N16 -1.0(13) . . . . ?
C13 N14 C15 N16 174.8(9) . . . . ?
N14 C15 N16 C17 2.7(13) . . . . ?
N14 C15 N16 Ag1 -176.2(7) . . . 2_655 ?
C15 N16 C17 C18 -3.4(12) . . . . ?
Ag1 N16 C17 C18 175.4(7) 2_655 . . . ?
N16 C17 C18 N14 2.9(11) . . . . ?
C15 N14 C18 C17 -1.2(12) . . . . ?
C13 N14 C18 C17 -177.0(9) . . . . ?
O21 S19 C23 F24 -61.4(8) . . . . ?
O20 S19 C23 F24 177.3(7) . . . . ?
O22 S19 C23 F24 57.7(8) . . . . ?
O21 S19 C23 F25 178.0(7) . . . . ?
O20 S19 C23 F25 56.7(8) . . . . ?
O22 S19 C23 F25 -62.9(8) . . . . ?
O21 S19 C23 F26 58.9(8) . . . . ?
O20 S19 C23 F26 -62.3(9) . . . . ?
O22 S19 C23 F26 178.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        67.70
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.138
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2027558'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2020-09-05 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            work
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 N4, 2(H2 O)'
_chemical_formula_sum            'C15 H20 N4 O2'
_chemical_formula_weight         288.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.2606(4)
_cell_length_b                   10.9538(3)
_cell_length_c                   8.1564(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4550(10)
_cell_angle_gamma                90.00
_cell_volume                     1511.41(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3601
_cell_measurement_theta_min      4.809
_cell_measurement_theta_max      71.358

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7425
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.81
_diffrn_reflns_theta_max         71.68
_reflns_number_total             1459
_reflns_number_gt                1293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0651P)²+0.4391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1459
_refine_ls_number_parameters     107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.68928(6) 0.40469(10) 0.19204(13) 0.0271(3) Uani 1 1 d . . .
C2 C 0.73842(8) 0.42778(12) 0.09143(15) 0.0270(3) Uani 1 1 d . . .
H2 H 0.7295 0.4883 0.0063 0.032 Uiso 1 1 calc R . .
N3 N 0.80293(6) 0.35551(10) 0.12323(12) 0.0245(3) Uani 1 1 d . . .
C4 C 0.79480(7) 0.28076(11) 0.25369(15) 0.0259(3) Uani 1 1 d . . .
H4 H 0.8307 0.2198 0.3053 0.031 Uiso 1 1 calc R . .
C5 C 0.72450(7) 0.31224(12) 0.29362(15) 0.0258(3) Uani 1 1 d . . .
H5 H 0.7029 0.2753 0.3799 0.031 Uiso 1 1 calc R . .
C6 C 0.87126(8) 0.36184(13) 0.04186(17) 0.0335(3) Uani 1 1 d . . .
H6A H 0.8558 0.4035 -0.0674 0.040 Uiso 1 1 calc R . .
H6B H 0.8886 0.2781 0.0209 0.040 Uiso 1 1 calc R . .
C7 C 0.93907(7) 0.42993(11) 0.14859(14) 0.0243(3) Uani 1 1 d . . .
C8 C 0.93984(7) 0.55694(12) 0.14824(14) 0.0236(3) Uani 1 1 d . . .
H8 H 0.8985 0.6000 0.0772 0.028 Uiso 1 1 calc R . .
C9 C 1.0000 0.62202(15) 0.2500 0.0242(4) Uani 1 2 d S . .
H11A H 0.5899(10) 0.5063(15) 0.162(2) 0.029 Uiso 1 1 d . . .
H11B H 0.5177(18) 0.514(3) 0.048(4) 0.029 Uiso 0.50 1 d P . .
C10 C 1.0000 0.36679(15) 0.2500 0.0260(4) Uani 1 2 d S . .
H10 H 1.0000 0.2801 0.2500 0.031 Uiso 1 2 calc SR . .
O11 O 0.55059(6) 0.55708(9) 0.13557(13) 0.0317(3) Uani 1 1 d . . .
H11C H 0.5207(19) 0.556(3) 0.219(4) 0.038 Uiso 0.50 1 d P . .
C12 C 1.0000 0.75951(17) 0.2500 0.0355(5) Uani 1 2 d S . .
H12A H 1.0543 0.7893 0.2853 0.053 Uiso 0.50 1 calc PR . .
H12B H 0.9676 0.7893 0.3277 0.053 Uiso 0.50 1 calc PR . .
H12C H 0.9781 0.7893 0.1370 0.053 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.3166(17) . ?
N1 C5 1.3717(17) . ?
C2 N3 1.3487(17) . ?
C2 H2 0.9500 . ?
N3 C4 1.3718(16) . ?
N3 C6 1.4654(16) . ?
C4 C5 1.3616(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.5097(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.3867(15) . ?
C7 C8 1.3913(18) . ?
C8 C9 1.3903(15) . ?
C8 H8 0.9500 . ?
C9 C8 1.3903(15) 2_755 ?
C9 C12 1.506(2) . ?
C10 C7 1.3867(15) 2_755 ?
C10 H10 0.9500 . ?
O11 H11A 0.872(18) . ?
O11 H11B 0.95(3) . ?
O11 H11C 0.93(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C2 N1 C5 104.78(10) . . ?
N1 C2 N3 112.14(11) . . ?
N1 C2 H2 123.9 . . ?
N3 C2 H2 123.9 . . ?
C2 N3 C4 106.96(10) . . ?
C2 N3 C6 126.38(11) . . ?
C4 N3 C6 126.52(11) . . ?
C5 C4 N3 105.53(11) . . ?
C5 C4 H4 127.2 . . ?
N3 C4 H4 127.2 . . ?
C4 C5 N1 110.59(11) . . ?
C4 C5 H5 124.7 . . ?
N1 C5 H5 124.7 . . ?
N3 C6 C7 111.33(10) . . ?
N3 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C10 C7 C8 119.57(12) . . ?
C10 C7 C6 120.45(12) . . ?
C8 C7 C6 119.97(12) . . ?
C9 C8 C7 121.19(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C8 118.31(16) . 2_755 ?
C8 C9 C12 120.85(8) . . ?
C8 C9 C12 120.85(8) 2_755 . ?
C7 C10 C7 120.17(16) 2_755 . ?
C7 C10 H10 119.9 2_755 . ?
C7 C10 H10 119.9 . . ?
H11A O11 H11B 101(2) . . ?
H11A O11 H11C 109(2) . . ?
H11B O11 H11C 102(3) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C5 N1 C2 N3 -0.09(14) . . . . ?
N1 C2 N3 C4 -0.10(14) . . . . ?
N1 C2 N3 C6 -176.09(11) . . . . ?
C2 N3 C4 C5 0.24(13) . . . . ?
C6 N3 C4 C5 176.23(11) . . . . ?
N3 C4 C5 N1 -0.31(14) . . . . ?
C2 N1 C5 C4 0.25(14) . . . . ?
C2 N3 C6 C7 99.29(15) . . . . ?
C4 N3 C6 C7 -75.94(16) . . . . ?
N3 C6 C7 C10 97.53(12) . . . . ?
N3 C6 C7 C8 -81.12(15) . . . . ?
C10 C7 C8 C9 -1.11(15) . . . . ?
C6 C7 C8 C9 177.56(9) . . . . ?
C7 C8 C9 C8 0.56(7) . . . 2_755 ?
C7 C8 C9 C12 -179.44(7) . . . . ?
C8 C7 C10 C7 0.54(7) . . . 2_755 ?
C6 C7 C10 C7 -178.12(11) . . . 2_755 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.050
