# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_4inMeCN
_database_code_depnum_ccdc_archive 'CCDC 1823427'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 N6 O2'
_chemical_formula_sum            'C22 H16 N6 O2'
_chemical_formula_weight         396.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H22 N6 O2'
_chemical_oxdiff_usercomment     'Clear, Colorless, Plate, 0.12 0.1 0.03'
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'

_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                   5.0978(5)
_cell_length_b                   9.7374(8)
_cell_length_c                   17.7601(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.193(9)
_cell_angle_gamma                90
_cell_volume                     880.95(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.0020
_cell_measurement_theta_min      3.9940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 14 2 0.0534
-2 -3 24 0.0232
2 2 -24 0.0279
7 -3 5 0.0852
-7 0 -5 0.0965
0 -14 -2 0.0685

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 14.0000 1.9999 0.0466 -0.1746 -1.0068
-2.0000 -3.0000 23.9999 -0.9858 -0.1883 0.1351
2.0000 2.0000 -23.9999 0.9768 0.2010 -0.0639
7.0000 -3.0000 5.0006 -0.1926 1.0077 0.0192
-7.0000 -0.0000 -5.0006 0.1657 -0.9695 0.1943
0.0000 -14.0000 -1.9999 -0.0466 0.1746 1.0068

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3521
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  27.00   1.00  127.50    --   20.69  57.00-150.00   27
  2  ω     -2.00  90.00   1.00  127.50    --   20.69  37.00-120.00   92
  3  ω      4.00  93.00   1.00  127.50    --   20.69  37.00 150.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0045962000
_diffrn_orient_matrix_UB_12      0.0089827000
_diffrn_orient_matrix_UB_13      -0.0395675000
_diffrn_orient_matrix_UB_21      0.1370785000
_diffrn_orient_matrix_UB_22      -0.0127525000
_diffrn_orient_matrix_UB_23      0.0019851000
_diffrn_orient_matrix_UB_31      -0.0239964000
_diffrn_orient_matrix_UB_32      -0.0711586000
_diffrn_orient_matrix_UB_33      -0.0052662000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1510
_reflns_number_total             1936
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.348
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+0.9086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C3(H3), C2(H2A), C11(H11), C8(H8), C10(H10), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.6148(3) 0.57696(16) 0.42122(9) 0.0185(4) Uani 1 1 d . . . . .
N1 N 0.2625(4) 0.96837(19) 0.56912(11) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.1801(4) 0.56936(19) 0.38627(11) 0.0170(4) Uani 1 1 d . . . . .
H2 H 0.0252 0.6049 0.3946 0.020 Uiso 1 1 calc R . . . .
N3 N 0.2000(4) 0.2445(2) 0.22954(12) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.1038(4) 0.9475(2) 0.50747(13) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.3915(4) 0.6221(2) 0.42486(12) 0.0138(5) Uani 1 1 d . . . . .
C4 C 0.3349(4) 0.7435(2) 0.47446(13) 0.0144(5) Uani 1 1 d . . . . .
C5 C 0.1297(4) 0.8344(2) 0.45970(13) 0.0156(5) Uani 1 1 d . . . . .
H5 H 0.0098 0.8203 0.4182 0.019 Uiso 1 1 calc R . . . .
C3 C 0.5045(4) 0.7666(2) 0.53615(13) 0.0162(5) Uani 1 1 d . . . . .
H3 H 0.6493 0.7073 0.5467 0.019 Uiso 1 1 calc R . . . .
C2 C 0.4570(5) 0.8789(2) 0.58224(13) 0.0176(5) Uani 1 1 d . . . . .
H2A H 0.5696 0.8925 0.6255 0.021 Uiso 1 1 calc R . . . .
C7 C 0.1920(4) 0.4610(2) 0.33341(13) 0.0150(5) Uani 1 1 d . . . . .
C11 C 0.3885(5) 0.4531(2) 0.28104(13) 0.0176(5) Uani 1 1 d . . . . .
H11 H 0.5237 0.5202 0.2798 0.021 Uiso 1 1 calc R . . . .
C8 C 0.0006(5) 0.3598(2) 0.33265(14) 0.0203(5) Uani 1 1 d . . . . .
H8 H -0.1371 0.3627 0.3672 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3799(5) 0.3443(2) 0.23088(13) 0.0211(5) Uani 1 1 d . . . . .
H10 H 0.5119 0.3402 0.1946 0.025 Uiso 1 1 calc R . . . .
C9 C 0.0142(5) 0.2545(3) 0.28061(15) 0.0242(6) Uani 1 1 d . . . . .
H9 H -0.1164 0.1849 0.2811 0.029 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
O1 C6 1.224(3) . ?
N1 C1 1.351(3) . ?
N1 C2 1.334(3) . ?
N2 H2 0.8800 . ?
N2 C6 1.356(3) . ?
N2 C7 1.415(3) . ?
N3 C10 1.336(3) . ?
N3 C9 1.340(3) . ?
C1 C1 1.488(4) 3_576 ?
C1 C5 1.400(3) . ?
C6 C4 1.509(3) . ?
C4 C5 1.388(3) . ?
C4 C3 1.388(3) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.393(3) . ?
C2 H2A 0.9500 . ?
C7 C11 1.395(3) . ?
C7 C8 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?

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 C1 117.47(19) . . ?
C6 N2 H2 117.8 . . ?
C6 N2 C7 124.34(19) . . ?
C7 N2 H2 117.8 . . ?
C10 N3 C9 116.0(2) . . ?
N1 C1 C1 116.2(2) . 3_576 ?
N1 C1 C5 122.8(2) . . ?
C5 C1 C1 121.0(3) . 3_576 ?
O1 C6 N2 124.1(2) . . ?
O1 C6 C4 120.7(2) . . ?
N2 C6 C4 115.20(19) . . ?
C5 C4 C6 123.3(2) . . ?
C5 C4 C3 119.2(2) . . ?
C3 C4 C6 117.4(2) . . ?
C1 C5 H5 120.8 . . ?
C4 C5 C1 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C4 C3 H3 120.8 . . ?
C4 C3 C2 118.3(2) . . ?
C2 C3 H3 120.8 . . ?
N1 C2 C3 123.7(2) . . ?
N1 C2 H2A 118.1 . . ?
C3 C2 H2A 118.1 . . ?
C11 C7 N2 122.2(2) . . ?
C8 C7 N2 119.2(2) . . ?
C8 C7 C11 118.5(2) . . ?
C7 C11 H11 121.2 . . ?
C10 C11 C7 117.7(2) . . ?
C10 C11 H11 121.2 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 H8 120.7 . . ?
N3 C10 C11 125.0(2) . . ?
N3 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
N3 C9 C8 124.1(2) . . ?
N3 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.88 2.18 2.972(3) 149.6 1_455

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
O1 C6 C4 C5 152.0(2) . . . . ?
O1 C6 C4 C3 -25.6(3) . . . . ?
N1 C1 C5 C4 -3.1(3) . . . . ?
N2 C6 C4 C5 -28.2(3) . . . . ?
N2 C6 C4 C3 154.3(2) . . . . ?
N2 C7 C11 C10 -178.9(2) . . . . ?
N2 C7 C8 C9 179.9(2) . . . . ?
C1 N1 C2 C3 0.1(3) . . . . ?
C1 C1 C5 C4 177.0(2) 3_576 . . . ?
C6 N2 C7 C11 -41.9(3) . . . . ?
C6 N2 C7 C8 139.1(2) . . . . ?
C6 C4 C5 C1 -176.7(2) . . . . ?
C6 C4 C3 C2 179.4(2) . . . . ?
C4 C3 C2 N1 -2.3(4) . . . . ?
C5 C4 C3 C2 1.8(3) . . . . ?
C3 C4 C5 C1 0.7(3) . . . . ?
C2 N1 C1 C1 -177.4(2) . . . 3_576 ?
C2 N1 C1 C5 2.7(3) . . . . ?
C7 N2 C6 O1 -4.0(4) . . . . ?
C7 N2 C6 C4 176.14(19) . . . . ?
C7 C11 C10 N3 -1.2(4) . . . . ?
C7 C8 C9 N3 -1.0(4) . . . . ?
C11 C7 C8 C9 0.8(3) . . . . ?
C8 C7 C11 C10 0.3(3) . . . . ?
C10 N3 C9 C8 0.1(4) . . . . ?
C9 N3 C10 C11 1.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.845

####################################################################### 
# 
# 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.AgOAc
_database_code_depnum_ccdc_archive 'CCDC 1823433'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Ag N3 O3'
_chemical_formula_sum            'C13 H12 Ag N3 O3'
_chemical_formula_weight         366.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H23 N3 O4 Ag'
_chemical_oxdiff_usercomment     'Clear, Colorless, Block, 0.15 0.1 0.06'
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      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                   7.3603(3)
_cell_length_b                   8.6180(6)
_cell_length_c                   11.0702(6)
_cell_angle_alpha                102.912(5)
_cell_angle_beta                 95.079(4)
_cell_angle_gamma                108.486(5)
_cell_volume                     639.40(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.3170
_cell_measurement_theta_min      3.6300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 -13 0.0608
0 11 -6 0.0396
10 -6 4 0.0951
0 -12 6 0.0470
-9 7 -5 0.1114
-9 -1 8 0.1074
9 3 -2 0.0775
1 3 13 0.0697

_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.089
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -3.0000 -13.0000 -0.1893 0.8877 -0.4328
0.0000 11.0000 -6.0000 -0.8346 -0.1166 0.4688
10.0000 -6.0000 4.0000 0.6805 0.1504 0.7569
-0.0000 -12.0000 6.0000 0.8957 0.1596 -0.5190
-9.0000 7.0000 -5.0000 -0.7481 -0.1210 -0.6204
-9.0000 -1.0000 8.0000 0.0927 -0.5490 -0.8406
9.0000 3.0000 -2.0000 -0.0525 0.1068 1.0250
1.0000 3.0000 13.0000 0.1893 -0.8877 0.4328

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9983
_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         27.876
_diffrn_reflns_theta_min         2.962
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_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      2.00  73.00   1.00    2.50    --   23.20  57.00   0.00   71
  2  ω      3.00  58.00   1.00    2.50    --   23.20  57.00 -90.00   55
  3  ω      7.00  92.00   1.00    2.50    --   23.20  57.00-180.00   85
  4  ω     23.00  64.00   1.00    2.50    --   23.20 -99.00 -30.00   41
  5  ω     16.00  65.00   1.00    2.50    --   23.20 -99.00  90.00   49
  6  ω    -46.00  32.00   1.00    2.50    --   23.20 -57.00  30.00   78
  7  ω    -44.00  46.00   1.00    2.50    --  -22.10  57.00 -60.00   90
  8  ω     -7.00  90.00   1.00    2.50    --   23.20  77.00  60.00   97
  9  ω    -51.00  48.00   1.00    2.50    --  -22.10  77.00-180.00   99
 10  ω    -65.00  17.00   1.00    2.50    --  -22.10 -19.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0205560000
_diffrn_orient_matrix_UB_12      -0.0611045000
_diffrn_orient_matrix_UB_13      0.0270798000
_diffrn_orient_matrix_UB_21      0.0130004000
_diffrn_orient_matrix_UB_22      -0.0429804000
_diffrn_orient_matrix_UB_23      -0.0593677000
_diffrn_orient_matrix_UB_31      0.1002480000
_diffrn_orient_matrix_UB_32      0.0502457000
_diffrn_orient_matrix_UB_33      0.0139855000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2825
_reflns_number_total             3064
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.442
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+0.1463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C8(H8), C5(H5), C4(H4), C2(H2A), C11(H11), C10(H10), C1(H1), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ag01 Ag 0.39924(2) 0.81634(2) 1.08433(2) 0.01844(6) Uani 1 1 d . . . . .
O1 O 0.2778(2) 0.26811(18) 0.46228(13) 0.0180(3) Uani 1 1 d . . . . .
O3 O 0.7274(2) 0.9957(2) 1.00441(13) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.7046(2) 1.0178(2) 1.20510(14) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.2757(2) -0.2033(2) 0.26563(15) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.2507(2) 0.0673(2) 0.57083(15) 0.0135(3) Uani 1 1 d . . . . .
H2 H 0.2407 0.0504 0.6458 0.016 Uiso 1 1 calc R . . . .
N1 N 0.3503(2) 0.6038(2) 0.90746(16) 0.0164(4) Uani 1 1 d . . . . .
C12 C 0.7966(3) 1.0571(3) 1.11888(19) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.2426(3) -0.0738(3) 0.47398(18) 0.0126(4) Uani 1 1 d . . . . .
C8 C 0.2778(3) -0.0659(3) 0.35335(19) 0.0146(4) Uani 1 1 d . . . . .
H8 H 0.3039 0.0392 0.3324 0.017 Uiso 1 1 calc R . . . .
C5 C 0.2420(3) 0.4421(3) 0.89381(19) 0.0178(4) Uani 1 1 d . . . . .
H5 H 0.1832 0.4135 0.9626 0.021 Uiso 1 1 calc R . . . .
C4 C 0.2102(3) 0.3136(3) 0.78544(19) 0.0155(4) Uani 1 1 d . . . . .
H4 H 0.1332 0.2000 0.7807 0.019 Uiso 1 1 calc R . . . .
C6 C 0.2721(3) 0.2260(3) 0.56114(18) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.4038(3) 0.5235(3) 0.69563(19) 0.0153(4) Uani 1 1 d . . . . .
H2A H 0.4605 0.5564 0.6274 0.018 Uiso 1 1 calc R . . . .
C11 C 0.2047(3) -0.2273(3) 0.50383(19) 0.0162(4) Uani 1 1 d . . . . .
H11 H 0.1808 -0.2357 0.5855 0.019 Uiso 1 1 calc R . . . .
C10 C 0.2018(3) -0.3687(3) 0.4136(2) 0.0180(4) Uani 1 1 d . . . . .
H10 H 0.1757 -0.4755 0.4319 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2936(3) 0.3545(3) 0.68344(18) 0.0125(4) Uani 1 1 d . . . . .
C1 C 0.4296(3) 0.6425(3) 0.80841(19) 0.0166(4) Uani 1 1 d . . . . .
H1 H 0.5069 0.7570 0.8163 0.020 Uiso 1 1 calc R . . . .
C9 C 0.2381(3) -0.3505(3) 0.29598(19) 0.0168(4) Uani 1 1 d . . . . .
H9 H 0.2361 -0.4473 0.2339 0.020 Uiso 1 1 calc R . . . .
C13 C 0.9989(3) 1.1881(3) 1.1570(2) 0.0276(5) Uani 1 1 d . . . . .
H13A H 1.0858 1.1500 1.1052 0.041 Uiso 1 1 calc GR . . . .
H13B H 1.0466 1.2029 1.2458 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.9956 1.2964 1.1448 0.041 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
Ag01 O3 2.4426(16) 2_677 ?
Ag01 O2 2.4101(16) . ?
Ag01 N3 2.2937(17) 1_566 ?
Ag01 N1 2.2742(17) . ?
O1 C6 1.228(2) . ?
O3 Ag01 2.4426(16) 2_677 ?
O3 C12 1.249(2) . ?
O2 C12 1.264(3) . ?
N3 Ag01 2.2937(17) 1_544 ?
N3 C8 1.348(3) . ?
N3 C9 1.335(3) . ?
N2 H2 0.8800 . ?
N2 C7 1.411(2) . ?
N2 C6 1.357(3) . ?
N1 C5 1.334(3) . ?
N1 C1 1.344(3) . ?
C12 C13 1.510(3) . ?
C7 C8 1.395(3) . ?
C7 C11 1.384(3) . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(3) . ?
C6 C3 1.505(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.393(3) . ?
C2 C1 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C1 H1 0.9500 . ?
C9 H9 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
O2 Ag01 O3 100.12(5) . 2_677 ?
N3 Ag01 O3 107.21(6) 1_566 2_677 ?
N3 Ag01 O2 90.54(6) 1_566 . ?
N1 Ag01 O3 99.86(6) . 2_677 ?
N1 Ag01 O2 127.87(6) . . ?
N1 Ag01 N3 127.65(6) . 1_566 ?
C12 O3 Ag01 112.35(13) . 2_677 ?
C12 O2 Ag01 101.33(13) . . ?
C8 N3 Ag01 122.43(14) . 1_544 ?
C9 N3 Ag01 117.58(13) . 1_544 ?
C9 N3 C8 118.55(18) . . ?
C7 N2 H2 116.4 . . ?
C6 N2 H2 116.4 . . ?
C6 N2 C7 127.23(17) . . ?
C5 N1 Ag01 124.04(14) . . ?
C5 N1 C1 117.26(18) . . ?
C1 N1 Ag01 118.67(14) . . ?
O3 C12 O2 123.4(2) . . ?
O3 C12 C13 118.6(2) . . ?
O2 C12 C13 117.97(19) . . ?
C8 C7 N2 124.17(19) . . ?
C11 C7 N2 116.99(18) . . ?
C11 C7 C8 118.79(18) . . ?
N3 C8 C7 121.82(19) . . ?
N3 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N1 C5 H5 118.1 . . ?
N1 C5 C4 123.87(19) . . ?
C4 C5 H5 118.1 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.5(2) . . ?
C3 C4 H4 120.7 . . ?
O1 C6 N2 124.48(18) . . ?
O1 C6 C3 120.43(18) . . ?
N2 C6 C3 115.08(17) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 119.07(19) . . ?
C7 C11 H11 120.3 . . ?
C7 C11 C10 119.43(19) . . ?
C10 C11 H11 120.3 . . ?
C11 C10 H10 120.9 . . ?
C9 C10 C11 118.3(2) . . ?
C9 C10 H10 120.9 . . ?
C4 C3 C6 123.62(18) . . ?
C4 C3 C2 118.14(18) . . ?
C2 C3 C6 118.24(18) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
N3 C9 C10 123.12(19) . . ?
N3 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.88 1.92 2.760(2) 158.6 2_667

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
Ag01 O3 C12 O2 98.7(2) 2_677 . . . ?
Ag01 O3 C12 C13 -79.9(2) 2_677 . . . ?
Ag01 O2 C12 O3 -0.3(2) . . . . ?
Ag01 O2 C12 C13 178.34(16) . . . . ?
Ag01 N3 C8 C7 -165.70(14) 1_544 . . . ?
Ag01 N3 C9 C10 166.35(16) 1_544 . . . ?
Ag01 N1 C5 C4 179.00(15) . . . . ?
Ag01 N1 C1 C2 -178.12(15) . . . . ?
O1 C6 C3 C4 151.2(2) . . . . ?
O1 C6 C3 C2 -29.1(3) . . . . ?
N2 C7 C8 N3 177.34(17) . . . . ?
N2 C7 C11 C10 -177.77(18) . . . . ?
N2 C6 C3 C4 -30.0(3) . . . . ?
N2 C6 C3 C2 149.68(18) . . . . ?
N1 C5 C4 C3 -0.8(3) . . . . ?
C7 N2 C6 O1 4.0(3) . . . . ?
C7 N2 C6 C3 -174.77(17) . . . . ?
C7 C11 C10 C9 0.2(3) . . . . ?
C8 N3 C9 C10 -0.3(3) . . . . ?
C8 C7 C11 C10 -0.2(3) . . . . ?
C5 N1 C1 C2 -0.1(3) . . . . ?
C5 C4 C3 C6 179.16(18) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C6 N2 C7 C8 7.5(3) . . . . ?
C6 N2 C7 C11 -175.07(19) . . . . ?
C11 C7 C8 N3 0.0(3) . . . . ?
C11 C10 C9 N3 0.1(3) . . . . ?
C3 C2 C1 N1 -1.1(3) . . . . ?
C1 N1 C5 C4 1.1(3) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C1 C2 C3 C6 -178.27(18) . . . . ?
C9 N3 C8 C7 0.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.120
_oxdiff_exptl_absorpt_empirical_full_min 0.908

####################################################################### 
# 
# 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_4inDMSO
_database_code_depnum_ccdc_archive 'CCDC 1823429'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 H6 O S), C22 H16 N6 O2'
_chemical_formula_sum            'C26 H28 N6 O4 S2'
_chemical_formula_weight         552.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H16 N6 O3 S'
_chemical_oxdiff_usercomment     'Clear, colrless, block, 0.2 0.18 0.08'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.4404(5)
_cell_length_b                   9.0236(7)
_cell_length_c                   10.0764(7)
_cell_angle_alpha                89.276(6)
_cell_angle_beta                 72.988(6)
_cell_angle_gamma                79.287(6)
_cell_volume                     635.01(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.8450
_cell_measurement_theta_min      3.3430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             290
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 0 -1 0.0537
-5 8 -9 0.0846
-2 0 12 0.0865
-8 0 5 0.0867
2 -11 5 0.0801
-8 -6 -10 0.1060
8 4 11 0.1084
-2 -13 0 0.0691
2 13 1 0.0557
-3 1 -14 0.0923
-1 0 13 0.1023
-10 0 -4 0.0934

_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.132
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.0000 0.0000 -1.0000 -0.0934 -0.8901 0.5291
-5.0000 8.0000 -9.0000 0.5865 -0.0837 -0.8027
-2.0000 0.0000 12.0000 0.1331 0.8511 0.4327
-8.0000 -0.0000 5.0000 0.1154 0.9517 -0.2316
2.0000 -11.0000 5.0000 -0.8371 0.1005 0.4870
-8.0000 -6.0000 -10.0000 -0.5039 0.0863 -0.8376
8.0000 4.0000 11.0000 0.3556 -0.0325 0.9094
-2.0000 -13.0000 0.0000 -1.0101 0.1453 0.0552
2.0000 13.0000 1.0000 1.0198 -0.0883 -0.0095
-3.0000 1.0000 -14.0000 -0.0316 -0.5470 -0.8244
-1.0000 0.0000 13.0000 0.1344 0.8248 0.5358
-10.0000 -0.0000 -4.0000 0.0449 0.6049 -0.7572

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8538
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  47.00   1.00    9.00    --  -18.14  57.00 -60.00   86
  2  ω      4.00  30.00   1.00    9.00    --   19.23  57.00  30.00   26
  3  ω     -6.00  86.00   1.00    9.00    --   19.23  77.00  60.00   92
  4  ω    -10.00  85.00   1.00    9.00    --   19.23  77.00 -90.00   95
  5  ω      5.00  79.00   1.00    9.00    --   19.23  57.00-180.00   74
  6  ω    -39.00  51.00   1.00    9.00    --  -18.14  57.00  30.00   90
  7  ω    -45.00  63.00   1.00    9.00    --   19.23 -19.00 120.00  108
  8  ω    -20.00  61.00   1.00    9.00    --   19.23 -99.00 120.00   81
  9  ω     40.00  79.00   1.00    9.00    --   19.23-128.00 -53.72   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083687000
_diffrn_orient_matrix_UB_12      0.0789853000
_diffrn_orient_matrix_UB_13      0.0096941000
_diffrn_orient_matrix_UB_21      -0.0833101000
_diffrn_orient_matrix_UB_22      0.0016407000
_diffrn_orient_matrix_UB_23      0.0570377000
_diffrn_orient_matrix_UB_31      0.0574689000
_diffrn_orient_matrix_UB_32      -0.0130838000
_diffrn_orient_matrix_UB_33      0.0456332000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2316
_reflns_number_total             2591
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.265
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+0.3593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C10(H10), C3(H3), C7(H7), C2(H2A), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.76594(5) 0.64423(4) -0.04257(4) 0.01815(11) Uani 1 1 d . . . . .
O1 O 0.70538(16) 0.87470(13) 0.53292(10) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.63541(16) 0.64443(13) 0.10357(11) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.60373(17) 0.76651(13) 0.37069(12) 0.0155(3) Uani 1 1 d . . . . .
H2 H 0.6289 0.7489 0.2808 0.019 Uiso 1 1 calc R . . . .
N1 N 1.17608(17) 0.98233(14) 0.09346(12) 0.0172(3) Uani 1 1 d . . . . .
N3 N 0.12786(19) 0.59806(15) 0.61730(13) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.8587(2) 0.92615(15) 0.16669(14) 0.0147(3) Uani 1 1 d . . . . .
H5 H 0.7445 0.9192 0.1449 0.018 Uiso 1 1 calc R . . . .
C6 C 0.4464(2) 0.71321(15) 0.45778(14) 0.0148(3) Uani 1 1 d . . . . .
C1 C 1.0089(2) 0.97525(15) 0.06923(14) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.8785(2) 0.88766(15) 0.29610(14) 0.0147(3) Uani 1 1 d . . . . .
C10 C 0.3719(2) 0.60715(16) 0.40117(15) 0.0172(3) Uani 1 1 d . . . . .
H10 H 0.4276 0.5722 0.3069 0.021 Uiso 1 1 calc R . . . .
C00C C 0.7214(2) 0.84290(16) 0.41195(15) 0.0160(3) Uani 1 1 d . . . . .
C3 C 1.0480(2) 0.89960(16) 0.32345(15) 0.0175(3) Uani 1 1 d . . . . .
H3 H 1.0645 0.8776 0.4121 0.021 Uiso 1 1 calc R . . . .
C7 C 0.3585(2) 0.75982(16) 0.59652(15) 0.0177(3) Uani 1 1 d . . . . .
H7 H 0.4045 0.8313 0.6401 0.021 Uiso 1 1 calc R . . . .
C2 C 1.1920(2) 0.94414(17) 0.21876(15) 0.0192(3) Uani 1 1 d . . . . .
H2A H 1.3094 0.9479 0.2369 0.023 Uiso 1 1 calc R . . . .
C12 C 0.8218(2) 0.45371(17) -0.10922(16) 0.0235(3) Uani 1 1 d . . . . .
H12A H 0.8915 0.3898 -0.0540 0.035 Uiso 1 1 calc GR . . . .
H12B H 0.9016 0.4481 -0.2062 0.035 Uiso 1 1 calc GR . . . .
H12C H 0.7031 0.4186 -0.1041 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.2166(2) 0.55378(17) 0.48371(16) 0.0205(3) Uani 1 1 d . . . . .
H9 H 0.1689 0.4807 0.4435 0.025 Uiso 1 1 calc R . . . .
C8 C 0.2023(2) 0.69919(17) 0.66929(16) 0.0220(3) Uani 1 1 d . . . . .
H8 H 0.1432 0.7322 0.7638 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6150(2) 0.72196(18) -0.14483(16) 0.0237(3) Uani 1 1 d . . . . .
H11A H 0.5196 0.6589 -0.1402 0.036 Uiso 1 1 calc GR . . . .
H11B H 0.6926 0.7252 -0.2415 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.5499 0.8245 -0.1090 0.036 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
S1 O2 1.5081(11) . ?
S1 C12 1.7831(16) . ?
S1 C11 1.7834(16) . ?
O1 C00C 1.2221(17) . ?
N2 H2 0.8800 . ?
N2 C6 1.4032(18) . ?
N2 C00C 1.3635(18) . ?
N1 C1 1.3483(18) . ?
N1 C2 1.3372(19) . ?
N3 C9 1.343(2) . ?
N3 C8 1.335(2) . ?
C5 H5 0.9500 . ?
C5 C1 1.393(2) . ?
C5 C4 1.3875(19) . ?
C6 C10 1.395(2) . ?
C6 C7 1.392(2) . ?
C1 C1 1.495(3) 2_775 ?
C4 C00C 1.5025(19) . ?
C4 C3 1.390(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(2) . ?
C2 H2A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
O2 S1 C12 106.14(7) . . ?
O2 S1 C11 105.76(7) . . ?
C12 S1 C11 98.25(7) . . ?
C6 N2 H2 116.9 . . ?
C00C N2 H2 116.9 . . ?
C00C N2 C6 126.28(12) . . ?
C2 N1 C1 117.16(12) . . ?
C8 N3 C9 115.38(13) . . ?
C1 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C1 118.87(13) . . ?
C10 C6 N2 117.79(13) . . ?
C7 C6 N2 124.51(13) . . ?
C7 C6 C10 117.70(13) . . ?
N1 C1 C5 122.81(13) . . ?
N1 C1 C1 116.29(15) . 2_775 ?
C5 C1 C1 120.90(16) . 2_775 ?
C5 C4 C00C 123.38(13) . . ?
C5 C4 C3 118.60(13) . . ?
C3 C4 C00C 117.90(12) . . ?
C6 C10 H10 120.4 . . ?
C9 C10 C6 119.12(14) . . ?
C9 C10 H10 120.4 . . ?
O1 C00C N2 124.40(13) . . ?
O1 C00C C4 120.56(13) . . ?
N2 C00C C4 115.04(12) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.49(13) . . ?
C2 C3 H3 120.8 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.17(13) . . ?
C8 C7 H7 120.9 . . ?
N1 C2 C3 123.99(14) . . ?
N1 C2 H2A 118.0 . . ?
C3 C2 H2A 118.0 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C9 C10 124.38(14) . . ?
N3 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
N3 C8 C7 125.25(14) . . ?
N3 C8 H8 117.4 . . ?
C7 C8 H8 117.4 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.88 2.01 2.8497(16) 158.3 .

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
N2 C6 C10 C9 -179.43(13) . . . . ?
N2 C6 C7 C8 178.96(13) . . . . ?
C5 C4 C00C O1 -146.79(14) . . . . ?
C5 C4 C00C N2 33.27(19) . . . . ?
C5 C4 C3 C2 -2.3(2) . . . . ?
C6 N2 C00C O1 0.5(2) . . . . ?
C6 N2 C00C C4 -179.58(12) . . . . ?
C6 C10 C9 N3 0.7(2) . . . . ?
C6 C7 C8 N3 0.2(2) . . . . ?
C1 N1 C2 C3 -0.5(2) . . . . ?
C1 C5 C4 C00C 175.98(13) . . . . ?
C1 C5 C4 C3 0.0(2) . . . . ?
C4 C5 C1 N1 2.3(2) . . . . ?
C4 C5 C1 C1 -177.17(15) . . . 2_775 ?
C4 C3 C2 N1 2.7(2) . . . . ?
C10 C6 C7 C8 -0.5(2) . . . . ?
C00C N2 C6 C10 -164.70(13) . . . . ?
C00C N2 C6 C7 15.9(2) . . . . ?
C00C C4 C3 C2 -178.50(13) . . . . ?
C3 C4 C00C O1 29.2(2) . . . . ?
C3 C4 C00C N2 -150.71(13) . . . . ?
C7 C6 C10 C9 0.0(2) . . . . ?
C2 N1 C1 C5 -2.0(2) . . . . ?
C2 N1 C1 C1 177.45(14) . . . 2_775 ?
C9 N3 C8 C7 0.5(2) . . . . ?
C8 N3 C9 C10 -0.9(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.387
_oxdiff_exptl_absorpt_empirical_full_min 0.825

####################################################################### 
# 
# 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.AgClO4
_database_code_depnum_ccdc_archive 'CCDC 1823430'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Ag N6 O2, Cl O4'
_chemical_formula_sum            'C22 H18 Ag Cl N6 O6'
_chemical_formula_weight         605.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H18N6O5F3SAg
_chemical_oxdiff_usercomment     'Clear, Colorless, 0.14 0.11 0.04'
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'
Cl Cl 0.1484 0.1585 '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/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                   11.3109(3)
_cell_length_b                   14.7646(3)
_cell_length_c                   13.9188(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.464(3)
_cell_angle_gamma                90
_cell_volume                     2240.30(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.7670
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 12 11 0.0529
-6 -17 -5 0.0653
2 -9 16 0.0777
0 15 -13 0.0673
-5 0 -17 0.0800
6 17 5 0.0653
-14 1 14 0.0643
12 3 -16 0.0177
14 -3 -13 0.0135
11 -14 1 0.0630

_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.081
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.9935 11.9839 11.0280 0.1056 -0.9992 -0.0974
-6.0071 -16.9764 -5.0225 -0.0615 0.9196 -0.3091
1.9675 -8.9805 16.0131 0.0279 -0.3304 -0.9314
0.0332 14.9742 -13.0049 -0.0275 -0.0332 0.9949
-4.9738 -0.0055 -17.0237 -0.0705 0.7543 0.7032
6.0071 16.9764 5.0225 0.0615 -0.9196 0.3091
-14.0195 1.0631 13.9643 -0.9504 -0.0592 -0.3374
12.0263 2.9384 -15.9710 0.8154 0.0650 0.5700
14.0162 -3.0606 -12.9640 0.9629 0.0891 0.2326
10.9853 -14.0261 1.0327 0.7644 0.0567 -0.6321

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0263
_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       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17283
_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         26.372
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_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    -86.00 -59.00   1.00   30.00    --  -18.29 -57.00 120.00   27
  2  ω    -61.00  43.00   1.00   30.00    --  -18.29  19.00 -60.00  104
  3  ω    -88.00  12.00   1.00   30.00    --  -18.29 -77.00   0.00  100
  4  ω    -46.00  46.00   1.00   30.00    --  -18.29  77.00 120.00   92
  5  ω     21.00  61.00   1.00   30.00    --   19.23 -99.00 -90.00   40
  6  ω    -10.00  41.00   1.00   30.00    --   19.23 -99.00-150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0549838000
_diffrn_orient_matrix_UB_12      -0.0123096000
_diffrn_orient_matrix_UB_13      -0.0119187000
_diffrn_orient_matrix_UB_21      -0.0328023000
_diffrn_orient_matrix_UB_22      -0.0322896000
_diffrn_orient_matrix_UB_23      -0.0347127000
_diffrn_orient_matrix_UB_31      -0.0112696000
_diffrn_orient_matrix_UB_32      0.0334434000
_diffrn_orient_matrix_UB_33      -0.0380234000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4134
_reflns_number_total             4585
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.420
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.088
_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)+(0.0171P)²+2.4321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), C13(H13), C12(H12), C21(H21), C4(H4), C22(H22), C8(H8),
 C20(H20), C15(H15), C9(H9), C16(H16), C2(H2A), C5(H5A), C19(H19), C11(H11),
 C10(H10), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.32845(2) 0.55853(2) 0.24570(2) 0.01997(6) Uani 1 1 d . . . . .
Cl1 Cl 0.55053(5) 0.81755(4) 0.05101(4) 0.01901(12) Uani 1 1 d . . . . .
O1 O -0.25667(15) 0.69161(10) 0.32195(12) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.83034(16) 0.47158(12) 0.03095(13) 0.0267(4) Uani 1 1 d . . . . .
O6 O 0.51277(17) 0.91068(11) 0.05349(15) 0.0331(5) Uani 1 1 d . . . . .
N4 N 0.46887(17) 0.50189(12) 0.17505(14) 0.0166(4) Uani 1 1 d . . . . .
O3 O 0.64581(17) 0.79830(13) 0.14021(13) 0.0326(4) Uani 1 1 d . . . . .
N3 N 0.12136(17) 0.58745(12) 0.21280(14) 0.0163(4) Uani 1 1 d . . . . .
N6 N 1.13783(18) 0.21823(12) 0.20457(15) 0.0186(4) Uani 1 1 d . . . . .
N5 N 0.87387(18) 0.36925(12) 0.15838(15) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.8444 0.3456 0.2052 0.023 Uiso 1 1 calc R . . . .
O4 O 0.44701(18) 0.76024(12) 0.04499(17) 0.0428(5) Uani 1 1 d . . . . .
N2 N -0.13260(17) 0.56870(12) 0.32839(14) 0.0148(4) Uani 1 1 d . . . . .
H2 H -0.1167 0.5137 0.3528 0.018 Uiso 1 1 calc R . . . .
N1 N -0.35279(19) 0.50531(13) 0.59199(15) 0.0222(4) Uani 1 1 d . . . . .
O5 O 0.5962(2) 0.80335(16) -0.03351(15) 0.0502(6) Uani 1 1 d . . . . .
C3 C -0.2704(2) 0.57515(15) 0.43529(17) 0.0163(5) Uani 1 1 d . . . . .
C13 C 0.6310(2) 0.53689(14) 0.10022(16) 0.0162(5) Uani 1 1 d . . . . .
H13 H 0.6678 0.5796 0.0660 0.019 Uiso 1 1 calc R . . . .
C12 C 0.5260(2) 0.55929(15) 0.12738(17) 0.0175(5) Uani 1 1 d . . . . .
H12 H 0.4925 0.6181 0.1116 0.021 Uiso 1 1 calc R . . . .
C21 C 1.1828(2) 0.34734(15) 0.11644(17) 0.0173(5) Uani 1 1 d . . . . .
H21 H 1.2392 0.3781 0.0881 0.021 Uiso 1 1 calc R . . . .
C17 C 0.8017(2) 0.43148(14) 0.09817(17) 0.0168(5) Uani 1 1 d . . . . .
C14 C 0.6824(2) 0.45181(14) 0.12305(16) 0.0151(4) Uani 1 1 d . . . . .
C4 C -0.2886(2) 0.48280(15) 0.44254(17) 0.0184(5) Uani 1 1 d . . . . .
H4 H -0.2729 0.4420 0.3946 0.022 Uiso 1 1 calc R . . . .
C22 C 1.0693(2) 0.38547(14) 0.11138(16) 0.0155(5) Uani 1 1 d . . . . .
H22 H 1.0462 0.4421 0.0794 0.019 Uiso 1 1 calc R . . . .
C8 C 0.0499(2) 0.56312(14) 0.27100(16) 0.0146(4) Uani 1 1 d . . . . .
H8 H 0.0792 0.5180 0.3202 0.018 Uiso 1 1 calc R . . . .
C20 C 1.2141(2) 0.26443(15) 0.16271(17) 0.0176(5) Uani 1 1 d . . . . .
H20 H 1.2921 0.2392 0.1651 0.021 Uiso 1 1 calc R . . . .
C15 C 0.6209(2) 0.39004(15) 0.16828(18) 0.0191(5) Uani 1 1 d . . . . .
H15 H 0.6508 0.3300 0.1823 0.023 Uiso 1 1 calc R . . . .
C6 C -0.2201(2) 0.61722(15) 0.35600(16) 0.0155(5) Uani 1 1 d . . . . .
C9 C 0.0790(2) 0.65148(15) 0.14351(17) 0.0191(5) Uani 1 1 d . . . . .
H9 H 0.1287 0.6693 0.1015 0.023 Uiso 1 1 calc R . . . .
C16 C 0.5158(2) 0.41782(15) 0.19234(18) 0.0199(5) Uani 1 1 d . . . . .
H16 H 0.4742 0.3752 0.2228 0.024 Uiso 1 1 calc R . . . .
C7 C -0.0655(2) 0.60068(14) 0.26304(16) 0.0142(4) Uani 1 1 d . . . . .
C18 C 0.9902(2) 0.33825(14) 0.15463(16) 0.0150(5) Uani 1 1 d . . . . .
C2 C -0.2993(2) 0.63240(16) 0.50477(19) 0.0221(5) Uani 1 1 d . . . . .
H2A H -0.2924 0.6962 0.4995 0.027 Uiso 1 1 calc R . . . .
C5 C -0.3301(2) 0.45153(16) 0.52165(18) 0.0218(5) Uani 1 1 d . . . . .
H5A H -0.3432 0.3883 0.5262 0.026 Uiso 1 1 calc R . . . .
C19 C 1.0292(2) 0.25518(15) 0.20057(18) 0.0186(5) Uani 1 1 d . . . . .
H19 H 0.9752 0.2234 0.2305 0.022 Uiso 1 1 calc R . . . .
C11 C -0.1082(2) 0.66683(15) 0.19107(16) 0.0170(5) Uani 1 1 d . . . . .
H11 H -0.1865 0.6939 0.1832 0.020 Uiso 1 1 calc R . . . .
C10 C -0.0337(2) 0.69230(15) 0.13103(17) 0.0189(5) Uani 1 1 d . . . . .
H10 H -0.0602 0.7377 0.0816 0.023 Uiso 1 1 calc R . . . .
C1 C -0.3384(2) 0.59454(17) 0.58165(19) 0.0246(5) Uani 1 1 d . . . . .
H1 H -0.3560 0.6340 0.6300 0.030 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 N4 2.2411(19) . ?
Ag1 N3 2.3036(19) . ?
Ag1 N6 2.4583(18) 2_655 ?
Ag1 N1 2.395(2) 3_566 ?
Cl1 O6 1.4430(17) . ?
Cl1 O3 1.4388(18) . ?
Cl1 O4 1.4289(19) . ?
Cl1 O5 1.421(2) . ?
O1 C6 1.224(3) . ?
O2 C17 1.222(3) . ?
N4 C12 1.343(3) . ?
N4 C16 1.346(3) . ?
N3 C8 1.337(3) . ?
N3 C9 1.344(3) . ?
N6 Ag1 2.4583(18) 2_645 ?
N6 C20 1.348(3) . ?
N6 C19 1.332(3) . ?
N5 H5 0.8800 . ?
N5 C17 1.359(3) . ?
N5 C18 1.407(3) . ?
N2 H2 0.8800 . ?
N2 C6 1.357(3) . ?
N2 C7 1.412(3) . ?
N1 Ag1 2.395(2) 3_566 ?
N1 C5 1.337(3) . ?
N1 C1 1.340(3) . ?
C3 C4 1.386(3) . ?
C3 C6 1.505(3) . ?
C3 C2 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(3) . ?
C13 C14 1.385(3) . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C20 1.385(3) . ?
C17 C14 1.510(3) . ?
C14 C15 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C18 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.395(3) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C16 H16 0.9500 . ?
C7 C11 1.390(3) . ?
C18 C19 1.399(3) . ?
C2 H2A 0.9500 . ?
C2 C1 1.380(3) . ?
C5 H5A 0.9500 . ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N3 141.63(7) . . ?
N4 Ag1 N6 113.99(7) . 2_655 ?
N4 Ag1 N1 110.51(7) . 3_566 ?
N3 Ag1 N6 87.21(6) . 2_655 ?
N3 Ag1 N1 96.64(7) . 3_566 ?
N1 Ag1 N6 98.15(7) 3_566 2_655 ?
O3 Cl1 O6 109.02(11) . . ?
O4 Cl1 O6 108.81(12) . . ?
O4 Cl1 O3 110.32(12) . . ?
O5 Cl1 O6 109.62(13) . . ?
O5 Cl1 O3 109.33(13) . . ?
O5 Cl1 O4 109.72(14) . . ?
C12 N4 Ag1 118.15(14) . . ?
C12 N4 C16 116.9(2) . . ?
C16 N4 Ag1 123.86(15) . . ?
C8 N3 Ag1 125.22(15) . . ?
C8 N3 C9 117.8(2) . . ?
C9 N3 Ag1 114.96(15) . . ?
C20 N6 Ag1 122.53(15) . 2_645 ?
C19 N6 Ag1 118.48(15) . 2_645 ?
C19 N6 C20 117.7(2) . . ?
C17 N5 H5 116.2 . . ?
C17 N5 C18 127.7(2) . . ?
C18 N5 H5 116.2 . . ?
C6 N2 H2 117.9 . . ?
C6 N2 C7 124.29(18) . . ?
C7 N2 H2 117.9 . . ?
C5 N1 Ag1 117.42(15) . 3_566 ?
C5 N1 C1 116.9(2) . . ?
C1 N1 Ag1 120.11(16) . 3_566 ?
C4 C3 C6 123.5(2) . . ?
C4 C3 C2 118.8(2) . . ?
C2 C3 C6 117.7(2) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
N4 C12 C13 123.1(2) . . ?
N4 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(2) . . ?
O2 C17 N5 124.1(2) . . ?
O2 C17 C14 121.0(2) . . ?
N5 C17 C14 114.81(19) . . ?
C13 C14 C17 118.3(2) . . ?
C13 C14 C15 117.8(2) . . ?
C15 C14 C17 123.86(19) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C18 117.9(2) . . ?
C18 C22 H22 121.0 . . ?
N3 C8 H8 118.3 . . ?
N3 C8 C7 123.3(2) . . ?
C7 C8 H8 118.3 . . ?
N6 C20 C21 122.3(2) . . ?
N6 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(2) . . ?
C16 C15 H15 120.6 . . ?
O1 C6 N2 124.1(2) . . ?
O1 C6 C3 120.0(2) . . ?
N2 C6 C3 115.91(19) . . ?
N3 C9 H9 118.7 . . ?
N3 C9 C10 122.6(2) . . ?
C10 C9 H9 118.7 . . ?
N4 C16 C15 123.7(2) . . ?
N4 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C8 C7 N2 117.91(19) . . ?
C11 C7 N2 123.8(2) . . ?
C11 C7 C8 118.3(2) . . ?
C22 C18 N5 124.7(2) . . ?
C22 C18 C19 118.4(2) . . ?
C19 C18 N5 116.9(2) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2A 120.7 . . ?
N1 C5 C4 123.7(2) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
N6 C19 C18 123.6(2) . . ?
N6 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C7 C11 H11 120.9 . . ?
C10 C11 C7 118.3(2) . . ?
C10 C11 H11 120.9 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N1 C1 C2 123.7(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O1 0.88 2.47 2.984(2) 117.9 2_545
N5 H5 O3 0.88 2.24 3.056(3) 154.9 2_645
N2 H2 O6 0.88 2.14 2.966(2) 156.1 2_545

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 N4 C12 C13 165.49(17) . . . . ?
Ag1 N4 C16 C15 -164.30(19) . . . . ?
Ag1 N3 C8 C7 163.01(16) . . . . ?
Ag1 N3 C9 C10 -164.45(18) . . . . ?
Ag1 N6 C20 C21 166.46(17) 2_645 . . . ?
Ag1 N6 C19 C18 -166.53(17) 2_645 . . . ?
Ag1 N1 C5 C4 -151.12(19) 3_566 . . . ?
Ag1 N1 C1 C2 151.5(2) 3_566 . . . ?
O2 C17 C14 C13 -26.0(3) . . . . ?
O2 C17 C14 C15 154.3(2) . . . . ?
N3 C8 C7 N2 179.49(19) . . . . ?
N3 C8 C7 C11 -0.1(3) . . . . ?
N3 C9 C10 C11 -0.5(3) . . . . ?
N5 C17 C14 C13 151.4(2) . . . . ?
N5 C17 C14 C15 -28.2(3) . . . . ?
N5 C18 C19 N6 -178.7(2) . . . . ?
N2 C7 C11 C10 -179.8(2) . . . . ?
C3 C4 C5 N1 -0.6(4) . . . . ?
C3 C2 C1 N1 -1.6(4) . . . . ?
C13 C14 C15 C16 -3.1(3) . . . . ?
C12 N4 C16 C15 3.3(3) . . . . ?
C12 C13 C14 C17 -176.2(2) . . . . ?
C12 C13 C14 C15 3.5(3) . . . . ?
C21 C22 C18 N5 177.9(2) . . . . ?
C21 C22 C18 C19 -0.1(3) . . . . ?
C17 N5 C18 C22 22.3(4) . . . . ?
C17 N5 C18 C19 -159.7(2) . . . . ?
C17 C14 C15 C16 176.6(2) . . . . ?
C14 C13 C12 N4 -0.6(3) . . . . ?
C14 C15 C16 N4 -0.3(4) . . . . ?
C4 C3 C6 O1 145.3(2) . . . . ?
C4 C3 C6 N2 -36.1(3) . . . . ?
C4 C3 C2 C1 3.6(4) . . . . ?
C22 C21 C20 N6 -0.4(3) . . . . ?
C22 C18 C19 N6 -0.6(3) . . . . ?
C8 N3 C9 C10 0.2(3) . . . . ?
C8 C7 C11 C10 -0.2(3) . . . . ?
C20 N6 C19 C18 0.7(3) . . . . ?
C20 C21 C22 C18 0.5(3) . . . . ?
C6 N2 C7 C8 154.8(2) . . . . ?
C6 N2 C7 C11 -25.6(3) . . . . ?
C6 C3 C4 C5 177.0(2) . . . . ?
C6 C3 C2 C1 -176.0(2) . . . . ?
C9 N3 C8 C7 0.1(3) . . . . ?
C16 N4 C12 C13 -2.8(3) . . . . ?
C7 N2 C6 O1 5.4(3) . . . . ?
C7 N2 C6 C3 -173.20(19) . . . . ?
C7 C11 C10 C9 0.5(3) . . . . ?
C18 N5 C17 O2 -1.3(4) . . . . ?
C18 N5 C17 C14 -178.6(2) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C2 C3 C6 O1 -35.1(3) . . . . ?
C2 C3 C6 N2 143.6(2) . . . . ?
C5 N1 C1 C2 -1.6(4) . . . . ?
C19 N6 C20 C21 -0.2(3) . . . . ?
C1 N1 C5 C4 2.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.444
_oxdiff_exptl_absorpt_empirical_full_min 0.782

####################################################################### 
# 
# 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_4inDMF
_database_code_depnum_ccdc_archive 'CCDC 1823428'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 N6 O2, 2(C3 H7 N O)'
_chemical_formula_sum            'C28 H30 N8 O4'
_chemical_formula_weight         542.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H30 N8 O4'
_chemical_oxdiff_usercomment     'Clear, Colorless, Plate, 0.4 0.2 0.05'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.2704(6)
_cell_length_b                   4.05485(13)
_cell_length_c                   33.1511(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.289(3)
_cell_angle_gamma                90
_cell_volume                     2588.30(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11429
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.7750
_cell_measurement_theta_min      4.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            16005
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  48.00   1.00   35.00    --  -20.67  77.00-150.00   94
  2  ω     35.00  90.00   1.00   35.00    --   21.61  57.00-120.00   55
  3  ω      6.00  83.00   1.00   35.00    --   21.61  37.00  30.00   77
  4  ω    -14.00  64.00   1.00   35.00    --   21.61 -99.00  30.00   78
  5  ω    -47.00  42.00   1.00   35.00    --   21.61 -57.00  90.00   89
  6  ω     -8.00  40.00   1.00   35.00    --   21.61  77.00 -30.00   48
  7  ω     36.00  64.00   1.00   35.00    --   21.61 -99.00-120.00   28
  8  ω      1.00  86.00   1.00   35.00    --   21.61  77.00-180.00   85
  9  ω    -44.00  25.00   1.00   35.00    --   21.61 -57.00 -60.00   69
 10  ω     -5.00  85.00   1.00   35.00    --   21.61  77.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053815000
_diffrn_orient_matrix_UB_12      0.0063264000
_diffrn_orient_matrix_UB_13      -0.0210187000
_diffrn_orient_matrix_UB_21      0.0016722000
_diffrn_orient_matrix_UB_22      0.1746182000
_diffrn_orient_matrix_UB_23      0.0009736000
_diffrn_orient_matrix_UB_31      0.0364071000
_diffrn_orient_matrix_UB_32      -0.0089387000
_diffrn_orient_matrix_UB_33      0.0039208000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2437
_reflns_number_total             2634
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.047
_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     183
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0459
_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)+(0.0396P)²+5.5956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C3(H3), C2(H2A), C11(H11), C8(H8), C12(H12), C10(H10), C9(H9)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.45144(6) 0.7695(3) 0.41119(3) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.22995(7) 1.2293(4) 0.36794(4) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.33615(7) 0.1636(4) 0.52040(4) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.35090(7) 0.6146(4) 0.37738(4) 0.0183(3) Uani 1 1 d . . . . .
H2 H 0.3107 0.5168 0.3806 0.022 Uiso 1 1 calc R . . . .
N4 N 0.13163(7) 0.9228(4) 0.36845(4) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.38312(9) 0.9400(4) 0.25856(4) 0.0298(4) Uani 1 1 d . . . . .
C4 C 0.37065(8) 0.4642(4) 0.44782(5) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.30165(8) 0.4234(4) 0.45746(5) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.2652 0.4966 0.4395 0.019 Uiso 1 1 calc R . . . .
C1 C 0.28673(8) 0.2730(4) 0.49406(5) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.39482(8) 0.6325(4) 0.41032(5) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.36326(8) 0.7371(4) 0.33858(5) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.42175(8) 0.3530(4) 0.47522(5) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.4695 0.3778 0.4697 0.023 Uiso 1 1 calc R . . . .
C2 C 0.40237(8) 0.2057(5) 0.51063(5) 0.0215(4) Uani 1 1 d . . . . .
H2A H 0.4379 0.1302 0.5290 0.026 Uiso 1 1 calc R . . . .
C11 C 0.31476(9) 0.6628(5) 0.30751(5) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.2738 0.5427 0.3129 0.029 Uiso 1 1 calc R . . . .
C8 C 0.42083(9) 0.9231(5) 0.32885(5) 0.0245(4) Uani 1 1 d . . . . .
H8 H 0.4547 0.9855 0.3490 0.029 Uiso 1 1 calc R . . . .
C12 C 0.19010(9) 1.0496(5) 0.38496(5) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.2014 0.9945 0.4123 0.030 Uiso 1 1 calc R . . . .
C10 C 0.32747(10) 0.7670(5) 0.26892(5) 0.0281(4) Uani 1 1 d . . . . .
H10 H 0.2942 0.7118 0.2481 0.034 Uiso 1 1 calc R . . . .
C9 C 0.42765(10) 1.0153(5) 0.28887(5) 0.0303(4) Uani 1 1 d . . . . .
H9 H 0.4673 1.1423 0.2827 0.036 Uiso 1 1 calc R . . . .
C14 C 0.08648(10) 0.7294(5) 0.39331(6) 0.0301(4) Uani 1 1 d . . . . .
H14A H 0.1097 0.6890 0.4197 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.0761 0.5182 0.3800 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.0432 0.8503 0.3970 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.10957(11) 0.9849(6) 0.32720(6) 0.0346(5) Uani 1 1 d . . . . .
H13A H 0.1380 1.1611 0.3162 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.0607 1.0522 0.3260 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.1150 0.7836 0.3113 0.052 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
O1 C6 1.224(2) . ?
O2 C12 1.214(2) . ?
N1 C1 1.342(2) . ?
N1 C2 1.340(2) . ?
N2 H2 0.8800 . ?
N2 C6 1.356(2) . ?
N2 C7 1.408(2) . ?
N4 C12 1.335(2) . ?
N4 C14 1.452(2) . ?
N4 C13 1.438(2) . ?
N3 C10 1.338(3) . ?
N3 C9 1.330(3) . ?
C4 C5 1.390(2) . ?
C4 C6 1.508(2) . ?
C4 C3 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C1 1.398(2) . ?
C1 C1 1.496(3) 7_556 ?
C7 C11 1.396(2) . ?
C7 C8 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(2) . ?
C2 H2A 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.379(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 C1 117.30(14) . . ?
C6 N2 H2 116.8 . . ?
C6 N2 C7 126.42(14) . . ?
C7 N2 H2 116.8 . . ?
C12 N4 C14 119.34(15) . . ?
C12 N4 C13 122.35(16) . . ?
C13 N4 C14 118.23(15) . . ?
C9 N3 C10 115.22(15) . . ?
C5 C4 C6 124.97(14) . . ?
C3 C4 C5 118.12(14) . . ?
C3 C4 C6 116.87(14) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C1 118.89(14) . . ?
C1 C5 H5 120.6 . . ?
N1 C1 C5 122.95(14) . . ?
N1 C1 C1 116.23(17) . 7_556 ?
C5 C1 C1 120.81(17) . 7_556 ?
O1 C6 N2 124.78(15) . . ?
O1 C6 C4 119.37(14) . . ?
N2 C6 C4 115.85(14) . . ?
C11 C7 N2 117.73(15) . . ?
C8 C7 N2 124.69(15) . . ?
C8 C7 C11 117.58(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.18(15) . . ?
C2 C3 H3 120.4 . . ?
N1 C2 C3 123.55(15) . . ?
N1 C2 H2A 118.2 . . ?
C3 C2 H2A 118.2 . . ?
C7 C11 H11 120.7 . . ?
C10 C11 C7 118.69(17) . . ?
C10 C11 H11 120.7 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.34(16) . . ?
C9 C8 H8 120.8 . . ?
O2 C12 N4 125.42(17) . . ?
O2 C12 H12 117.3 . . ?
N4 C12 H12 117.3 . . ?
N3 C10 C11 124.96(17) . . ?
N3 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
N3 C9 C8 125.17(18) . . ?
N3 C9 H9 117.4 . . ?
C8 C9 H9 117.4 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.88 1.98 2.8131(19) 158.4 1_545
C8 H8 O1 0.95 2.24 2.839(2) 120.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C7 C11 C10 -176.99(17) . . . . ?
N2 C7 C8 C9 177.26(17) . . . . ?
C4 C5 C1 N1 -0.4(3) . . . . ?
C4 C5 C1 C1 179.33(19) . . . 7_556 ?
C4 C3 C2 N1 -0.2(3) . . . . ?
C5 C4 C6 O1 151.54(17) . . . . ?
C5 C4 C6 N2 -29.3(2) . . . . ?
C5 C4 C3 C2 0.3(3) . . . . ?
C1 N1 C2 C3 -0.2(3) . . . . ?
C6 N2 C7 C11 173.12(17) . . . . ?
C6 N2 C7 C8 -5.9(3) . . . . ?
C6 C4 C5 C1 -177.65(15) . . . . ?
C6 C4 C3 C2 178.13(16) . . . . ?
C7 N2 C6 O1 2.5(3) . . . . ?
C7 N2 C6 C4 -176.63(15) . . . . ?
C7 C11 C10 N3 -0.8(3) . . . . ?
C7 C8 C9 N3 0.0(3) . . . . ?
C3 C4 C5 C1 0.0(2) . . . . ?
C3 C4 C6 O1 -26.1(2) . . . . ?
C3 C4 C6 N2 153.09(16) . . . . ?
C2 N1 C1 C5 0.5(3) . . . . ?
C2 N1 C1 C1 -179.21(18) . . . 7_556 ?
C11 C7 C8 C9 -1.8(3) . . . . ?
C8 C7 C11 C10 2.1(3) . . . . ?
C10 N3 C9 C8 1.3(3) . . . . ?
C9 N3 C10 C11 -1.0(3) . . . . ?
C14 N4 C12 O2 -175.80(18) . . . . ?
C13 N4 C12 O2 0.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.520
_oxdiff_exptl_absorpt_empirical_full_min 0.508

####################################################################### 
# 
# 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.AgOTf
_database_code_depnum_ccdc_archive 'CCDC 1823431'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Ag N6 O2, C F3 O3 S'
_chemical_formula_sum            'C23 H18 Ag F3 N6 O5 S'
_chemical_formula_weight         655.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H18 N6 O3 F3 Ag'
_chemical_oxdiff_usercomment     'Clear, Colorless, Block, 0.2 0.2 0.08'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.84847(15)
_cell_length_b                   11.65924(16)
_cell_length_c                   18.1068(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.3157(15)
_cell_angle_gamma                90
_cell_volume                     2452.73(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10811
_cell_measurement_temperature    119.97(12)
_cell_measurement_theta_max      28.9160
_cell_measurement_theta_min      3.5810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -5 -21 0.1116
-15 1 15 0.0856
15 -1 -16 0.0281
1 16 -2 0.1081
-1 -16 2 0.1261
6 0 22 0.1154

_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.118
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9628 -4.9949 -21.0138 -0.0697 -0.5087 -0.8863
-15.0157 0.9989 15.0149 -0.9806 0.1388 0.0878
15.0170 -0.9987 -16.0156 0.9933 -0.1479 -0.1247
0.9759 15.9983 -2.0001 0.1313 0.9330 -0.2591
-0.9759 -15.9983 2.0001 -0.1313 -0.9330 0.2591
5.9698 -0.0047 22.0140 0.0405 0.2217 0.9905

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19311
_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         26.370
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_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    -21.00  77.00   1.00   10.00    --   19.23  19.00 -90.00   98
  2  ω     22.00  60.00   1.00   10.00    --   19.23 -99.00-150.00   38
  3  ω     26.00  60.00   1.00   10.00    --   19.23 -99.00 -30.00   34
  4  ω     41.00  68.00   1.00   10.00    --   19.23-178.00  90.00   27
  5  ω     -8.00  19.00   1.00   10.00    --   19.23 -99.00  60.00   27
  6  ω    -52.00  46.00   1.00   10.00    --   19.23 -29.00-116.00   98
  7  ω    -10.00  88.00   1.00   10.00    --   19.23  77.00  90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0530014000
_diffrn_orient_matrix_UB_12      0.0034079000
_diffrn_orient_matrix_UB_13      -0.0125339000
_diffrn_orient_matrix_UB_21      0.0037609000
_diffrn_orient_matrix_UB_22      0.0592250000
_diffrn_orient_matrix_UB_23      0.0090652000
_diffrn_orient_matrix_UB_31      0.0300876000
_diffrn_orient_matrix_UB_32      -0.0134276000
_diffrn_orient_matrix_UB_33      0.0368319000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4486
_reflns_number_total             5014
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.535
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+1.9355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C2(H2A), C13(H13), C4(H4), C19(H19), C16(H16), C5(H5A),
 C12(H12), C1(H1), C11(H11), C15(H15), C8(H8), C9(H9), C10(H10), C22(H22),
 C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.28292(2) 0.60758(2) 0.22074(2) 0.01749(6) Uani 1 1 d . . . . .
S1 S 0.84890(4) 0.29321(4) 0.39491(3) 0.01539(11) Uani 1 1 d . . . . .
F1 F 0.66488(11) 0.17605(11) 0.40958(8) 0.0294(3) Uani 1 1 d . . . . .
F2 F 0.63370(12) 0.35455(13) 0.38494(8) 0.0346(3) Uani 1 1 d . . . . .
F3 F 0.71723(13) 0.30258(14) 0.49562(7) 0.0382(4) Uani 1 1 d . . . . .
O1 O 0.74325(13) 0.43907(13) 0.04711(8) 0.0200(3) Uani 1 1 d . . . . .
O2 O -0.25123(13) 0.63057(14) 0.35250(8) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.82072(14) 0.27665(15) 0.31517(8) 0.0277(4) Uani 1 1 d . . . . .
N4 N 0.12896(15) 0.58929(14) 0.27655(10) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.83038(15) 0.38391(15) 0.16564(10) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.8191 0.3739 0.2118 0.021 Uiso 1 1 calc R . . . .
N1 N 0.42693(15) 0.50254(15) 0.18856(10) 0.0180(4) Uani 1 1 d . . . . .
O4 O 0.91655(14) 0.20523(16) 0.43734(10) 0.0384(5) Uani 1 1 d . . . . .
N6 N -0.26252(16) 0.75698(16) 0.62034(10) 0.0211(4) Uani 1 1 d . . . . .
O5 O 0.88495(16) 0.40650(14) 0.41905(10) 0.0351(4) Uani 1 1 d . . . . .
N5 N -0.13070(14) 0.66559(15) 0.46420(9) 0.0161(4) Uani 1 1 d . . . . .
H5 H -0.0584 0.6774 0.4859 0.019 Uiso 1 1 calc R . . . .
N3 N 1.11437(16) 0.25212(16) 0.19366(10) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.52512(18) 0.43751(17) 0.09278(12) 0.0167(4) Uani 1 1 d . . . . .
H2A H 0.5208 0.4135 0.0422 0.020 Uiso 1 1 calc R . . . .
C13 C 0.05663(18) 0.58988(17) 0.39146(12) 0.0161(4) Uani 1 1 d . . . . .
H13 H 0.0707 0.5776 0.4443 0.019 Uiso 1 1 calc R . . . .
C4 C 0.63131(18) 0.47322(18) 0.21641(12) 0.0173(4) Uani 1 1 d . . . . .
H4 H 0.7012 0.4746 0.2526 0.021 Uiso 1 1 calc R . . . .
C19 C -0.19155(18) 0.74522(18) 0.57213(12) 0.0174(4) Uani 1 1 d . . . . .
H19 H -0.1217 0.7876 0.5812 0.021 Uiso 1 1 calc R . . . .
C7 C 0.94106(18) 0.36029(18) 0.15241(12) 0.0165(4) Uani 1 1 d . . . . .
C18 C -0.21420(17) 0.67439(17) 0.50927(11) 0.0151(4) Uani 1 1 d . . . . .
C16 C 0.02389(18) 0.62122(17) 0.24027(12) 0.0169(4) Uani 1 1 d . . . . .
H16 H 0.0118 0.6316 0.1873 0.020 Uiso 1 1 calc R . . . .
C14 C -0.05149(17) 0.62437(16) 0.35300(11) 0.0138(4) Uani 1 1 d . . . . .
C5 C 0.52891(18) 0.50239(18) 0.23654(12) 0.0186(5) Uani 1 1 d . . . . .
H5A H 0.5305 0.5237 0.2874 0.022 Uiso 1 1 calc R . . . .
C12 C 0.14324(18) 0.57377(18) 0.35121(12) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.2168 0.5505 0.3779 0.020 Uiso 1 1 calc R . . . .
C1 C 0.42710(18) 0.46841(17) 0.11760(12) 0.0177(4) Uani 1 1 d . . . . .
H1 H 0.3557 0.4655 0.0829 0.021 Uiso 1 1 calc R . . . .
C11 C 0.98993(19) 0.41577(18) 0.09881(12) 0.0196(5) Uani 1 1 d . . . . .
H11 H 0.9473 0.4704 0.0657 0.023 Uiso 1 1 calc R . . . .
C15 C -0.06739(18) 0.63980(18) 0.27558(11) 0.0165(4) Uani 1 1 d . . . . .
H15 H -0.1401 0.6628 0.2474 0.020 Uiso 1 1 calc R . . . .
C8 C 1.00625(18) 0.27945(19) 0.19831(12) 0.0195(5) Uani 1 1 d . . . . .
H8 H 0.9724 0.2415 0.2350 0.023 Uiso 1 1 calc R . . . .
C6 C 0.73877(18) 0.42101(17) 0.11310(12) 0.0161(4) Uani 1 1 d . . . . .
C3 C 0.63094(17) 0.44169(17) 0.14233(11) 0.0148(4) Uani 1 1 d . . . . .
C9 C 1.16161(19) 0.30801(19) 0.14249(12) 0.0214(5) Uani 1 1 d . . . . .
H9 H 1.2388 0.2907 0.1390 0.026 Uiso 1 1 calc R . . . .
C17 C -0.15358(18) 0.63997(17) 0.38917(12) 0.0159(4) Uani 1 1 d . . . . .
C10 C 1.1027(2) 0.38956(19) 0.09471(13) 0.0223(5) Uani 1 1 d . . . . .
H10 H 1.1391 0.4275 0.0593 0.027 Uiso 1 1 calc R . . . .
C22 C -0.31730(19) 0.61437(19) 0.49502(13) 0.0222(5) Uani 1 1 d . . . . .
H22 H -0.3370 0.5666 0.4519 0.027 Uiso 1 1 calc R . . . .
C20 C -0.3606(2) 0.6962(2) 0.60718(14) 0.0261(5) Uani 1 1 d . . . . .
H20 H -0.4111 0.7019 0.6418 0.031 Uiso 1 1 calc R . . . .
C23 C 0.70980(19) 0.28012(19) 0.42279(12) 0.0198(5) Uani 1 1 d . . . . .
C21 C -0.3906(2) 0.6259(2) 0.54525(14) 0.0286(6) Uani 1 1 d . . . . .
H21 H -0.4616 0.5855 0.5371 0.034 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 N4 2.2623(18) . ?
Ag1 N1 2.2674(18) . ?
Ag1 N6 2.3884(18) 4_675 ?
Ag1 N3 2.4460(18) 2_655 ?
S1 O3 1.4299(15) . ?
S1 O4 1.4294(16) . ?
S1 O5 1.4300(16) . ?
S1 C23 1.822(2) . ?
F1 C23 1.328(2) . ?
F2 C23 1.339(2) . ?
F3 C23 1.330(2) . ?
O1 C6 1.225(3) . ?
O2 C17 1.221(2) . ?
N4 C16 1.341(3) . ?
N4 C12 1.341(3) . ?
N2 H2 0.8800 . ?
N2 C7 1.406(3) . ?
N2 C6 1.366(3) . ?
N1 C5 1.343(3) . ?
N1 C1 1.345(3) . ?
N6 Ag1 2.3884(18) 4_576 ?
N6 C19 1.333(3) . ?
N6 C20 1.342(3) . ?
N5 H5 0.8800 . ?
N5 C18 1.404(3) . ?
N5 C17 1.365(3) . ?
N3 Ag1 2.4459(18) 2_645 ?
N3 C8 1.339(3) . ?
N3 C9 1.342(3) . ?
C2 H2A 0.9500 . ?
C2 C1 1.373(3) . ?
C2 C3 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C12 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(3) . ?
C4 C3 1.390(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C7 C11 1.384(3) . ?
C7 C8 1.387(3) . ?
C18 C22 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(3) . ?
C14 C15 1.389(3) . ?
C14 C17 1.495(3) . ?
C5 H5A 0.9500 . ?
C12 H12 0.9500 . ?
C1 H1 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C15 H15 0.9500 . ?
C8 H8 0.9500 . ?
C6 C3 1.495(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N1 141.01(6) . . ?
N4 Ag1 N6 108.74(6) . 4_675 ?
N4 Ag1 N3 97.26(6) . 2_655 ?
N1 Ag1 N6 103.30(6) . 4_675 ?
N1 Ag1 N3 103.25(6) . 2_655 ?
N6 Ag1 N3 92.10(6) 4_675 2_655 ?
O3 S1 O5 115.46(11) . . ?
O3 S1 C23 102.93(9) . . ?
O4 S1 O3 116.16(12) . . ?
O4 S1 O5 113.35(11) . . ?
O4 S1 C23 103.49(10) . . ?
O5 S1 C23 103.00(11) . . ?
C16 N4 Ag1 120.49(14) . . ?
C12 N4 Ag1 120.64(13) . . ?
C12 N4 C16 116.90(18) . . ?
C7 N2 H2 117.1 . . ?
C6 N2 H2 117.1 . . ?
C6 N2 C7 125.72(19) . . ?
C5 N1 Ag1 117.48(14) . . ?
C5 N1 C1 116.60(19) . . ?
C1 N1 Ag1 123.19(14) . . ?
C19 N6 Ag1 119.32(14) . 4_576 ?
C19 N6 C20 117.72(19) . . ?
C20 N6 Ag1 122.84(15) . 4_576 ?
C18 N5 H5 117.7 . . ?
C17 N5 H5 117.7 . . ?
C17 N5 C18 124.70(17) . . ?
C8 N3 Ag1 119.17(15) . 2_645 ?
C8 N3 C9 117.50(19) . . ?
C9 N3 Ag1 123.31(14) . 2_645 ?
C1 C2 H2A 120.2 . . ?
C1 C2 C3 119.5(2) . . ?
C3 C2 H2A 120.2 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.73(19) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.01(19) . . ?
C3 C4 H4 120.5 . . ?
N6 C19 H19 118.2 . . ?
N6 C19 C18 123.55(19) . . ?
C18 C19 H19 118.2 . . ?
C11 C7 N2 124.09(19) . . ?
C11 C7 C8 118.5(2) . . ?
C8 C7 N2 117.4(2) . . ?
C19 C18 N5 118.34(18) . . ?
C22 C18 N5 123.37(19) . . ?
C22 C18 C19 118.3(2) . . ?
N4 C16 H16 118.2 . . ?
N4 C16 C15 123.67(19) . . ?
C15 C16 H16 118.2 . . ?
C13 C14 C17 124.06(18) . . ?
C15 C14 C13 118.13(19) . . ?
C15 C14 C17 117.72(18) . . ?
N1 C5 C4 123.9(2) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
N4 C12 C13 123.56(19) . . ?
N4 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
N1 C1 C2 123.37(19) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C7 C11 H11 120.8 . . ?
C7 C11 C10 118.3(2) . . ?
C10 C11 H11 120.8 . . ?
C16 C15 C14 119.00(19) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 C8 C7 123.5(2) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
O1 C6 N2 123.6(2) . . ?
O1 C6 C3 121.42(19) . . ?
N2 C6 C3 114.96(18) . . ?
C2 C3 C6 119.36(19) . . ?
C4 C3 C2 117.6(2) . . ?
C4 C3 C6 122.89(18) . . ?
N3 C9 H9 118.7 . . ?
N3 C9 C10 122.7(2) . . ?
C10 C9 H9 118.7 . . ?
O2 C17 N5 122.9(2) . . ?
O2 C17 C14 120.83(19) . . ?
N5 C17 C14 116.28(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C18 C22 H22 120.9 . . ?
C21 C22 C18 118.2(2) . . ?
C21 C22 H22 120.9 . . ?
N6 C20 H20 118.8 . . ?
N6 C20 C21 122.3(2) . . ?
C21 C20 H20 118.8 . . ?
F1 C23 S1 112.27(16) . . ?
F1 C23 F2 107.11(17) . . ?
F1 C23 F3 107.74(18) . . ?
F2 C23 S1 111.02(15) . . ?
F3 C23 S1 111.76(14) . . ?
F3 C23 F2 106.66(19) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.88 2.18 3.005(2) 154.8 .
N5 H5 O4 0.88 2.39 3.180(2) 149.4 3_666
C4 H4 O2 0.95 2.55 3.167(3) 122.9 1_655

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 N4 C16 C15 -163.25(16) . . . . ?
Ag1 N4 C12 C13 163.52(16) . . . . ?
Ag1 N1 C5 C4 -159.80(17) . . . . ?
Ag1 N1 C1 C2 158.94(16) . . . . ?
Ag1 N6 C19 C18 -175.66(16) 4_576 . . . ?
Ag1 N6 C20 C21 174.11(19) 4_576 . . . ?
Ag1 N3 C8 C7 179.91(16) 2_645 . . . ?
Ag1 N3 C9 C10 -179.82(16) 2_645 . . . ?
O1 C6 C3 C2 25.3(3) . . . . ?
O1 C6 C3 C4 -150.0(2) . . . . ?
O3 S1 C23 F1 63.95(17) . . . . ?
O3 S1 C23 F2 -55.91(17) . . . . ?
O3 S1 C23 F3 -174.86(16) . . . . ?
N4 C16 C15 C14 -0.4(3) . . . . ?
N2 C7 C11 C10 175.9(2) . . . . ?
N2 C7 C8 N3 -177.38(19) . . . . ?
N2 C6 C3 C2 -156.24(19) . . . . ?
N2 C6 C3 C4 28.5(3) . . . . ?
O4 S1 C23 F1 -57.41(17) . . . . ?
O4 S1 C23 F2 -177.26(15) . . . . ?
O4 S1 C23 F3 63.79(18) . . . . ?
N6 C19 C18 N5 -177.52(19) . . . . ?
N6 C19 C18 C22 1.3(3) . . . . ?
N6 C20 C21 C22 1.4(4) . . . . ?
O5 S1 C23 F1 -175.68(15) . . . . ?
O5 S1 C23 F2 64.47(17) . . . . ?
O5 S1 C23 F3 -54.48(18) . . . . ?
N5 C18 C22 C21 177.1(2) . . . . ?
N3 C9 C10 C11 -0.1(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C13 C14 C17 O2 -154.1(2) . . . . ?
C13 C14 C17 N5 26.3(3) . . . . ?
C19 N6 C20 C21 -1.8(3) . . . . ?
C19 C18 C22 C21 -1.7(3) . . . . ?
C7 N2 C6 O1 -0.6(3) . . . . ?
C7 N2 C6 C3 -178.98(18) . . . . ?
C7 C11 C10 C9 1.4(3) . . . . ?
C18 N5 C17 O2 5.7(3) . . . . ?
C18 N5 C17 C14 -174.70(18) . . . . ?
C18 C22 C21 C20 0.4(4) . . . . ?
C16 N4 C12 C13 -0.6(3) . . . . ?
C14 C13 C12 N4 -0.2(3) . . . . ?
C5 N1 C1 C2 -1.8(3) . . . . ?
C5 C4 C3 C2 -2.2(3) . . . . ?
C5 C4 C3 C6 173.14(19) . . . . ?
C12 N4 C16 C15 0.9(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C12 C13 C14 C17 177.31(19) . . . . ?
C1 N1 C5 C4 2.1(3) . . . . ?
C1 C2 C3 C4 2.5(3) . . . . ?
C1 C2 C3 C6 -173.07(19) . . . . ?
C11 C7 C8 N3 0.1(3) . . . . ?
C15 C14 C17 O2 22.5(3) . . . . ?
C15 C14 C17 N5 -157.09(18) . . . . ?
C8 N3 C9 C10 -1.1(3) . . . . ?
C8 C7 C11 C10 -1.4(3) . . . . ?
C6 N2 C7 C11 30.6(3) . . . . ?
C6 N2 C7 C8 -152.1(2) . . . . ?
C3 C2 C1 N1 -0.4(3) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C9 N3 C8 C7 1.2(3) . . . . ?
C17 N5 C18 C19 -152.9(2) . . . . ?
C17 N5 C18 C22 28.4(3) . . . . ?
C17 C14 C15 C16 -177.26(18) . . . . ?
C20 N6 C19 C18 0.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.469
_oxdiff_exptl_absorpt_empirical_full_min 0.678

####################################################################### 
# 
# 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.AgPF6
_database_code_depnum_ccdc_archive 'CCDC 1823432'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Ag N6 O2, F6 P'
_chemical_formula_sum            'C22 H18 Ag F6 N6 O2 P'
_chemical_formula_weight         651.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H18 N6 F6 P Ag'
_chemical_oxdiff_usercomment     'Clear, Colorless, Block, 0.27 0.27 0.05'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   11.5489(5)
_cell_length_b                   11.6921(5)
_cell_length_c                   18.1433(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.463(4)
_cell_angle_gamma                90
_cell_volume                     2401.04(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10092
_cell_measurement_temperature    119.96(15)
_cell_measurement_theta_max      29.2710
_cell_measurement_theta_min      3.6170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -16 -3 0.1393
15 2 -12 0.0515
-15 -2 13 0.0132
-7 0 -20 0.1405
8 0 20 0.1498
-1 16 3 0.1208

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0117 -16.0171 -2.9911 -0.1083 0.9663 0.1468
14.9763 2.0092 -12.0049 -0.9536 -0.1081 0.1589
-14.9758 -2.0089 13.0049 0.9724 0.1011 -0.1244
-7.0033 -0.0099 -19.9968 -0.0389 0.1748 -0.9679
8.0023 0.0106 19.9965 -0.0093 -0.1796 1.0076
-1.0127 16.0178 2.9908 0.0602 -0.9712 -0.1071

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.96(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0053
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_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     21.00  88.00   0.50   12.50    --   20.69  37.00  90.00  134
  2  ω     -4.00  63.00   0.50   12.50    --   20.69 -99.00 -90.00  134
  3  ω    -50.00  26.00   0.50   12.50    --   20.69 -37.00 -90.00  152
  4  ω    -90.00   6.00   0.50   12.50    --  -19.59 -77.00   0.00  192
  5  ω     -6.00  63.00   0.50   12.50    --   20.69 -99.00 150.00  138
  6  ω     36.00  73.00   0.50   12.50    --   20.69 178.00 -90.00   74
  7  ω     43.00  69.00   0.50   12.50    --   20.69 178.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0482041000
_diffrn_orient_matrix_UB_12      -0.0028057000
_diffrn_orient_matrix_UB_13      0.0188273000
_diffrn_orient_matrix_UB_21      -0.0048430000
_diffrn_orient_matrix_UB_22      -0.0596307000
_diffrn_orient_matrix_UB_23      -0.0070133000
_diffrn_orient_matrix_UB_31      0.0396971000
_diffrn_orient_matrix_UB_32      -0.0106207000
_diffrn_orient_matrix_UB_33      0.0345062000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4747
_reflns_number_total             5273
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.882
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.049
_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)+(0.0343P)²+1.3326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), C2(H2A), C13(H13), C19(H19), C12(H12), C5(H5A), C15(H15),
 C4(H4), C16(H16), C1(H1), C8(H8), C22(H22), C20(H20), C11(H11), C9(H9),
 C21(H21), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.72835(2) 0.61389(2) 0.77832(2) 0.02155(7) Uani 1 1 d . . . . .
P1 P 0.79959(5) 0.72558(5) 0.40768(3) 0.01719(13) Uani 1 1 d . . . . .
F1 F 0.81309(13) 0.71193(14) 0.32167(8) 0.0316(4) Uani 1 1 d . . . . .
F6 F 0.72365(14) 0.83820(13) 0.38757(8) 0.0332(4) Uani 1 1 d . . . . .
O2 O 1.27031(14) 0.61835(15) 0.64161(9) 0.0228(4) Uani 1 1 d . . . . .
F5 F 0.87861(17) 0.61291(14) 0.42777(9) 0.0437(5) Uani 1 1 d . . . . .
O1 O 0.27538(15) 0.42048(15) 0.95731(9) 0.0248(4) Uani 1 1 d . . . . .
F3 F 0.78929(17) 0.73858(16) 0.49320(8) 0.0493(5) Uani 1 1 d . . . . .
F2 F 0.91831(14) 0.79916(17) 0.42407(11) 0.0486(5) Uani 1 1 d . . . . .
F4 F 0.68326(15) 0.65063(17) 0.39017(12) 0.0514(5) Uani 1 1 d . . . . .
N1 N 0.58604(16) 0.50163(17) 0.80938(11) 0.0206(4) Uani 1 1 d . . . . .
N4 N 0.88710(16) 0.58140(18) 0.72610(11) 0.0197(4) Uani 1 1 d . . . . .
N5 N 1.14137(16) 0.64868(17) 0.53080(10) 0.0169(4) Uani 1 1 d . . . . .
H5 H 1.0663 0.6558 0.5095 0.020 Uiso 1 1 calc R . . . .
N6 N 1.27476(17) 0.75086(18) 0.37632(11) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.17607(17) 0.37812(16) 0.83905(11) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.1826 0.3761 0.7916 0.024 Uiso 1 1 calc R . . . .
N3 N -0.11425(17) 0.24383(19) 0.81291(12) 0.0250(5) Uani 1 1 d . . . . .
C18 C 1.22633(19) 0.6615(2) 0.48517(12) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.4912(2) 0.4335(2) 0.90730(13) 0.0201(5) Uani 1 1 d . . . . .
H2A H 0.4981 0.4091 0.9579 0.024 Uiso 1 1 calc R . . . .
C13 C 0.95422(19) 0.5752(2) 0.60919(12) 0.0180(4) Uani 1 1 d . . . . .
H13 H 0.9371 0.5602 0.5567 0.022 Uiso 1 1 calc R . . . .
C19 C 1.20198(19) 0.7347(2) 0.42383(13) 0.0192(5) Uani 1 1 d . . . . .
H19 H 1.1294 0.7754 0.4152 0.023 Uiso 1 1 calc R . . . .
C12 C 0.86848(19) 0.5622(2) 0.65171(13) 0.0193(5) Uani 1 1 d . . . . .
H12 H 0.7920 0.5382 0.6270 0.023 Uiso 1 1 calc R . . . .
C5 C 0.48039(19) 0.4982(2) 0.76256(13) 0.0210(5) Uani 1 1 d . . . . .
H5A H 0.4764 0.5192 0.7115 0.025 Uiso 1 1 calc R . . . .
C15 C 1.0875(2) 0.6283(2) 0.72217(13) 0.0190(5) Uani 1 1 d . . . . .
H15 H 1.1637 0.6503 0.7486 0.023 Uiso 1 1 calc R . . . .
C4 C 0.37716(19) 0.4659(2) 0.78416(12) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.3045 0.4647 0.7488 0.023 Uiso 1 1 calc R . . . .
C6 C 0.2737(2) 0.41061(19) 0.89059(13) 0.0180(5) Uani 1 1 d . . . . .
C14 C 1.06685(19) 0.61108(18) 0.64496(12) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.9965(2) 0.6131(2) 0.76010(13) 0.0205(5) Uani 1 1 d . . . . .
H16 H 1.0118 0.6256 0.8129 0.025 Uiso 1 1 calc R . . . .
C3 C 0.38163(19) 0.43513(19) 0.85858(12) 0.0170(4) Uani 1 1 d . . . . .
C1 C 0.5896(2) 0.4678(2) 0.88076(13) 0.0211(5) Uani 1 1 d . . . . .
H1 H 0.6638 0.4677 0.9146 0.025 Uiso 1 1 calc R . . . .
C7 C 0.0658(2) 0.3476(2) 0.85546(13) 0.0207(5) Uani 1 1 d . . . . .
C17 C 1.16891(19) 0.62584(19) 0.60629(13) 0.0164(4) Uani 1 1 d . . . . .
C8 C -0.0068(2) 0.2777(2) 0.80447(13) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.0209 0.2526 0.7613 0.027 Uiso 1 1 calc R . . . .
C22 C 1.3323(2) 0.6019(2) 0.49806(15) 0.0280(6) Uani 1 1 d . . . . .
H22 H 1.3523 0.5508 0.5394 0.034 Uiso 1 1 calc R . . . .
C20 C 1.3772(2) 0.6922(2) 0.38909(15) 0.0292(6) Uani 1 1 d . . . . .
H20 H 1.4300 0.7019 0.3556 0.035 Uiso 1 1 calc R . . . .
C11 C 0.0251(2) 0.3854(2) 0.91809(16) 0.0302(6) Uani 1 1 d . . . . .
H11 H 0.0722 0.4340 0.9540 0.036 Uiso 1 1 calc R . . . .
C9 C -0.1523(2) 0.2802(2) 0.87366(15) 0.0293(6) Uani 1 1 d . . . . .
H9 H -0.2282 0.2567 0.8804 0.035 Uiso 1 1 calc R . . . .
C21 C 1.4077(2) 0.6192(2) 0.44880(17) 0.0349(7) Uani 1 1 d . . . . .
H21 H 1.4813 0.5801 0.4564 0.042 Uiso 1 1 calc R . . . .
C10 C -0.0862(2) 0.3503(3) 0.92694(16) 0.0337(6) Uani 1 1 d . . . . .
H10 H -0.1165 0.3744 0.9694 0.040 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 N1 2.260(2) . ?
Ag1 N4 2.2570(19) . ?
Ag1 N6 2.360(2) 4_576 ?
Ag1 N3 2.433(2) 2_556 ?
P1 F1 1.6067(15) . ?
P1 F6 1.5839(15) . ?
P1 F5 1.6028(16) . ?
P1 F3 1.5869(16) . ?
P1 F2 1.5956(17) . ?
P1 F4 1.5825(17) . ?
O2 C17 1.221(3) . ?
O1 C6 1.212(3) . ?
N1 C5 1.342(3) . ?
N1 C1 1.347(3) . ?
N4 C12 1.343(3) . ?
N4 C16 1.343(3) . ?
N5 H5 0.8800 . ?
N5 C18 1.412(3) . ?
N5 C17 1.369(3) . ?
N6 Ag1 2.3602(19) 4_675 ?
N6 C19 1.332(3) . ?
N6 C20 1.347(3) . ?
N2 H2 0.8800 . ?
N2 C6 1.368(3) . ?
N2 C7 1.410(3) . ?
N3 Ag1 2.433(2) 2_546 ?
N3 C8 1.340(3) . ?
N3 C9 1.335(3) . ?
C18 C19 1.387(3) . ?
C18 C22 1.388(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.393(3) . ?
C2 C1 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(3) . ?
C13 C14 1.398(3) . ?
C19 H19 0.9500 . ?
C12 H12 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C4 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(3) . ?
C15 C16 1.378(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.388(3) . ?
C6 C3 1.503(3) . ?
C14 C17 1.497(3) . ?
C16 H16 0.9500 . ?
C1 H1 0.9500 . ?
C7 C8 1.385(3) . ?
C7 C11 1.385(4) . ?
C8 H8 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(4) . ?
C21 H21 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N6 105.59(7) . 4_576 ?
N1 Ag1 N3 102.12(7) . 2_556 ?
N4 Ag1 N1 134.30(7) . . ?
N4 Ag1 N6 110.32(7) . 4_576 ?
N4 Ag1 N3 101.24(7) . 2_556 ?
N6 Ag1 N3 96.05(7) 4_576 2_556 ?
F6 P1 F1 90.86(8) . . ?
F6 P1 F5 178.91(11) . . ?
F6 P1 F3 89.99(9) . . ?
F6 P1 F2 90.61(10) . . ?
F5 P1 F1 88.77(9) . . ?
F3 P1 F1 178.74(9) . . ?
F3 P1 F5 90.36(9) . . ?
F3 P1 F2 89.70(11) . . ?
F2 P1 F1 89.37(9) . . ?
F2 P1 F5 88.36(11) . . ?
F4 P1 F1 89.57(10) . . ?
F4 P1 F6 90.29(10) . . ?
F4 P1 F5 90.73(11) . . ?
F4 P1 F3 91.36(11) . . ?
F4 P1 F2 178.62(11) . . ?
C5 N1 Ag1 118.32(16) . . ?
C5 N1 C1 116.7(2) . . ?
C1 N1 Ag1 121.70(15) . . ?
C12 N4 Ag1 117.97(14) . . ?
C16 N4 Ag1 121.95(15) . . ?
C16 N4 C12 117.1(2) . . ?
C18 N5 H5 118.1 . . ?
C17 N5 H5 118.1 . . ?
C17 N5 C18 123.84(19) . . ?
C19 N6 Ag1 120.32(15) . 4_675 ?
C19 N6 C20 117.5(2) . . ?
C20 N6 Ag1 122.07(16) . 4_675 ?
C6 N2 H2 117.2 . . ?
C6 N2 C7 125.6(2) . . ?
C7 N2 H2 117.2 . . ?
C8 N3 Ag1 119.72(16) . 2_546 ?
C9 N3 Ag1 122.55(16) . 2_546 ?
C9 N3 C8 117.7(2) . . ?
C19 C18 N5 118.8(2) . . ?
C19 C18 C22 118.5(2) . . ?
C22 C18 N5 122.7(2) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.8(2) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
N6 C19 C18 123.6(2) . . ?
N6 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N4 C12 C13 123.7(2) . . ?
N4 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
N1 C5 H5A 118.1 . . ?
N1 C5 C4 123.8(2) . . ?
C4 C5 H5A 118.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.3(2) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
O1 C6 N2 123.8(2) . . ?
O1 C6 C3 121.2(2) . . ?
N2 C6 C3 115.02(19) . . ?
C13 C14 C17 124.3(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 C17 117.57(19) . . ?
N4 C16 C15 123.2(2) . . ?
N4 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C2 C3 C6 118.1(2) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 C6 123.49(19) . . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C8 C7 N2 117.5(2) . . ?
C8 C7 C11 118.5(2) . . ?
C11 C7 N2 124.0(2) . . ?
O2 C17 N5 123.1(2) . . ?
O2 C17 C14 120.5(2) . . ?
N5 C17 C14 116.32(19) . . ?
N3 C8 C7 123.4(2) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C18 C22 H22 121.1 . . ?
C21 C22 C18 117.8(2) . . ?
C21 C22 H22 121.1 . . ?
N6 C20 H20 118.9 . . ?
N6 C20 C21 122.2(2) . . ?
C21 C20 H20 118.9 . . ?
C7 C11 H11 120.9 . . ?
C7 C11 C10 118.2(2) . . ?
C10 C11 H11 120.9 . . ?
N3 C9 H9 118.6 . . ?
N3 C9 C10 122.8(2) . . ?
C10 C9 H9 118.6 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10 120.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 F1 0.88 2.31 3.126(2) 154.8 3_666
C15 H15 F6 0.95 2.48 3.123(3) 124.8 4_676
C16 H16 F6 0.95 2.59 3.185(3) 121.4 4_676
C9 H9 F3 0.95 2.54 3.177(3) 124.8 2_546

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C5 C4 -158.0(2) . . . . ?
Ag1 N1 C1 C2 157.74(19) . . . . ?
Ag1 N4 C12 C13 159.73(19) . . . . ?
Ag1 N4 C16 C15 -158.91(18) . . . . ?
Ag1 N6 C19 C18 -176.27(18) 4_675 . . . ?
Ag1 N6 C20 C21 175.7(2) 4_675 . . . ?
Ag1 N3 C8 C7 -177.18(18) 2_546 . . . ?
Ag1 N3 C9 C10 177.5(2) 2_546 . . . ?
O1 C6 C3 C2 20.2(3) . . . . ?
O1 C6 C3 C4 -155.8(2) . . . . ?
N1 C5 C4 C3 0.1(4) . . . . ?
N5 C18 C19 N6 -178.4(2) . . . . ?
N5 C18 C22 C21 178.5(2) . . . . ?
N6 C20 C21 C22 0.9(5) . . . . ?
N2 C6 C3 C2 -160.3(2) . . . . ?
N2 C6 C3 C4 23.6(3) . . . . ?
N2 C7 C8 N3 -179.1(2) . . . . ?
N2 C7 C11 C10 178.9(2) . . . . ?
N3 C9 C10 C11 -0.1(5) . . . . ?
C18 N5 C17 O2 2.6(3) . . . . ?
C18 N5 C17 C14 -178.0(2) . . . . ?
C18 C22 C21 C20 -0.6(4) . . . . ?
C13 C14 C17 O2 -154.6(2) . . . . ?
C13 C14 C17 N5 25.9(3) . . . . ?
C19 N6 C20 C21 -0.7(4) . . . . ?
C19 C18 C22 C21 0.1(4) . . . . ?
C12 N4 C16 C15 1.2(3) . . . . ?
C12 C13 C14 C15 2.0(3) . . . . ?
C12 C13 C14 C17 178.3(2) . . . . ?
C5 N1 C1 C2 -1.6(4) . . . . ?
C5 C4 C3 C2 -2.8(3) . . . . ?
C5 C4 C3 C6 173.2(2) . . . . ?
C15 C14 C17 O2 21.8(3) . . . . ?
C15 C14 C17 N5 -157.7(2) . . . . ?
C6 N2 C7 C8 -156.1(2) . . . . ?
C6 N2 C7 C11 25.6(4) . . . . ?
C14 C13 C12 N4 -0.4(4) . . . . ?
C14 C15 C16 N4 0.4(4) . . . . ?
C16 N4 C12 C13 -1.2(3) . . . . ?
C16 C15 C14 C13 -2.0(3) . . . . ?
C16 C15 C14 C17 -178.6(2) . . . . ?
C3 C2 C1 N1 -1.1(4) . . . . ?
C1 N1 C5 C4 2.1(4) . . . . ?
C1 C2 C3 C4 3.3(3) . . . . ?
C1 C2 C3 C6 -173.0(2) . . . . ?
C7 N2 C6 O1 -2.5(4) . . . . ?
C7 N2 C6 C3 178.1(2) . . . . ?
C7 C11 C10 C9 -0.3(4) . . . . ?
C17 N5 C18 C19 -149.0(2) . . . . ?
C17 N5 C18 C22 32.6(3) . . . . ?
C8 N3 C9 C10 0.1(4) . . . . ?
C8 C7 C11 C10 0.6(4) . . . . ?
C22 C18 C19 N6 0.1(4) . . . . ?
C20 N6 C19 C18 0.2(4) . . . . ?
C11 C7 C8 N3 -0.6(4) . . . . ?
C9 N3 C8 C7 0.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.858
_oxdiff_exptl_absorpt_empirical_full_min 0.604

