#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:34:12 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/85/4348566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4348566
loop_
_publ_author_name
'Lamming, Glenn'
'El-Zubir, Osama'
'Kolokotroni, James'
'McGurk, Christopher'
'Waddell, Paul G.'
'Probert, Michael R.'
'Houlton, Andrew'
_publ_section_title
;
 Two-Dimensional Frameworks Based on Ag(I)-N Bond Formation: Single
 Crystal to Single Molecular Sheet Transformation.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9644
_journal_page_last               9652
_journal_paper_doi               10.1021/acs.inorgchem.6b01365
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H23 Ag N5, C F3 O3 S'
_chemical_formula_sum            'C21 H23 Ag F3 N5 O3 S'
_chemical_formula_weight         590.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                94.846(3)
_cell_angle_beta                 101.249(3)
_cell_angle_gamma                102.148(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3925(3)
_cell_length_b                   9.9084(3)
_cell_length_c                   13.2719(4)
_cell_measurement_reflns_used    11651
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.7530
_cell_measurement_theta_min      3.3960
_cell_volume                     1174.10(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155 -125.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155  -38.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   38.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   19.6069 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   83.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -57.2723 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   37.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -160.6444 27

#__ type_ start__ end____ width___ exp.time_
  7 omega    9.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -57.2723 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   91.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000  137.9671 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   21.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   19.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 11 omega   61.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   70.00  102.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 14 omega  113.00  146.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega   78.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 16 omega   24.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 17 omega   48.00   74.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   31.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 19 omega   52.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -160.6444 76

#__ type_ start__ end____ width___ exp.time_
 20 omega   84.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   19.6069 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   83.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
 22 omega   21.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   90.00  132.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   61.3337 42

#__ type_ start__ end____ width___ exp.time_
 24 omega   20.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 25 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   52.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   32.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 28 omega  112.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
 29 omega   45.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 30 omega   16.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
 31 omega    8.00   54.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   61.3337 46

#__ type_ start__ end____ width___ exp.time_
 32 omega  -99.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7155  125.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
 33 omega    8.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 34 omega    8.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 35 omega   12.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 36 omega    8.00  120.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.7155   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 37 omega   66.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 38 omega   63.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 39 omega   63.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 40 omega   66.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   90.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1554648000
_diffrn_orient_matrix_UB_12      0.0525181000
_diffrn_orient_matrix_UB_13      0.0723254000
_diffrn_orient_matrix_UB_21      0.0531937000
_diffrn_orient_matrix_UB_22      -0.1205446000
_diffrn_orient_matrix_UB_23      -0.0505774000
_diffrn_orient_matrix_UB_31      0.0506153000
_diffrn_orient_matrix_UB_32      0.0919044000
_diffrn_orient_matrix_UB_33      -0.0803867000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16680
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.911
_diffrn_reflns_theta_min         3.425
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.235
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description
;
;
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.2264
_exptl_crystal_size_mid          0.1241
_exptl_crystal_size_min          0.0808
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0231
_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)+(0.0269P)²+0.7826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3871
_reflns_number_total             4148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01365_si_001.cif
_cod_data_source_block           2
_cod_original_cell_volume        1174.09(7)
_cod_database_code               4348566
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C21 H23 N5 O3 F3 S1 Ag1'
_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.
;
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1B-C22B \\sim S1A-C22A
 with sigma of 0.02
 S1B-O2B \\sim S1A-O2A
 with sigma of 0.02
 S1A-O3A \\sim S1B-O3B
 with sigma of 0.02
 S1A-O1A \\sim S1B-O1B
 with sigma of 0.02
 F1B-C22B \\sim F1A-C22A
 with sigma of 0.02
 F2A-C22A \\sim F2B-C22B
 with sigma of 0.02
 F3B-C22B \\sim F3A-C22A
 with sigma of 0.02
 O1B-O2B \\sim O1B-O3B \\sim O2B-O3B
 with sigma of 0.02
 O1A-O2A \\sim O1A-O3A \\sim O2A-O3A
 with sigma of 0.02
 F1B-F2B \\sim F1B-F3B \\sim F2B-F3B
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2B) = Uanis(O2A)
Uanis(S1B) = Uanis(S1A)
Uanis(O3B) = Uanis(O3A)
Uanis(O1B) = Uanis(O1A)
Uanis(F1B) = Uanis(F1A)
Uanis(C22B) = Uanis(C22A)
Uanis(F3B) = Uanis(F3A)
Uanis(F2B) = Uanis(F2A)
4. Rigid body (RIGU) restrains
 S1B, F1B, F2B, F3B, O1B, O2B, O3B, C22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S1B(0.39446) F1B(0.39446) F2B(0.39446) F3B(0.39446) O1B(0.39446)
 O2B(0.39446) O3B(0.39446) C22B(0.39446) S1A(0.60554) F1A(0.60554) F2A(0.60554)
 F3A(0.60554) O1A(0.60554) O2A(0.60554) O3A(0.60554) C22A(0.60554)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C17(H17)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.26852(2) 0.62783(2) 0.85590(2) 0.02457(6) Uani 1 1 d . . . . .
N1 N 0.3710(2) 0.47121(19) 0.77974(14) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.7494(2) 0.42727(19) 0.59100(14) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.0161(2) 0.59878(19) 0.85704(14) 0.0216(4) Uani 1 1 d . . . . .
N4 N -0.33833(19) 0.26575(18) 0.97390(14) 0.0186(4) Uani 1 1 d . . . . .
N5 N 0.3205(2) 0.7914(2) 0.73686(17) 0.0328(5) Uani 1 1 d . . . . .
C2 C 0.4906(2) 0.5195(2) 0.74063(16) 0.0203(4) Uani 1 1 d . . . . .
H2 H 0.5333 0.6168 0.7525 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5553(2) 0.4347(2) 0.68365(16) 0.0198(4) Uani 1 1 d . . . . .
C4 C 0.4919(3) 0.2921(2) 0.66730(18) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.5333 0.2303 0.6295 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3685(3) 0.2415(2) 0.70655(18) 0.0262(5) Uani 1 1 d . . . . .
H5 H 0.3230 0.1447 0.6952 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3115(3) 0.3339(2) 0.76285(17) 0.0234(5) Uani 1 1 d . . . . .
H6 H 0.2272 0.2983 0.7904 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6920(2) 0.4968(2) 0.64986(16) 0.0201(4) Uani 1 1 d . . . . .
H7 H 0.7387 0.5922 0.6729 0.024 Uiso 1 1 calc R . . . .
C8 C 0.8899(2) 0.4970(2) 0.56677(16) 0.0194(4) Uani 1 1 d . . . . .
H8 H 0.9373 0.5820 0.6182 0.023 Uiso 1 1 calc R . . . .
C9 C 0.8600(2) 0.5391(2) 0.45793(17) 0.0226(5) Uani 1 1 d . . . . .
H9A H 0.7966 0.6074 0.4555 0.027 Uiso 1 1 calc R . . . .
H9B H 0.8051 0.4561 0.4077 0.027 Uiso 1 1 calc R . . . .
C10 C 1.0056(2) 0.6029(2) 0.42705(18) 0.0235(5) Uani 1 1 d . . . . .
H10A H 1.0561 0.6904 0.4736 0.028 Uiso 1 1 calc R . . . .
H10B H 0.9829 0.6261 0.3554 0.028 Uiso 1 1 calc R . . . .
C11 C -0.0688(2) 0.4723(2) 0.85890(16) 0.0193(4) Uani 1 1 d . . . . .
H11 H -0.0447 0.3935 0.8264 0.023 Uiso 1 1 calc R . . . .
C12 C -0.1901(2) 0.4506(2) 0.90582(16) 0.0178(4) Uani 1 1 d . . . . .
C13 C -0.2264(2) 0.5669(2) 0.95205(17) 0.0219(5) Uani 1 1 d . . . . .
H13 H -0.3077 0.5562 0.9858 0.026 Uiso 1 1 calc R . . . .
C14 C -0.1423(3) 0.6976(2) 0.94798(19) 0.0255(5) Uani 1 1 d . . . . .
H14 H -0.1658 0.7785 0.9778 0.031 Uiso 1 1 calc R . . . .
C15 C -0.0232(2) 0.7091(2) 0.89981(18) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.0336 0.7996 0.8968 0.028 Uiso 1 1 calc R . . . .
C16 C -0.2770(2) 0.3073(2) 0.90135(16) 0.0180(4) Uani 1 1 d . . . . .
H16 H -0.2878 0.2430 0.8415 0.022 Uiso 1 1 calc R . . . .
C17 C -0.4266(2) 0.1207(2) 0.95700(17) 0.0190(4) Uani 1 1 d . . . . .
H17 H -0.4519 0.0860 0.8812 0.023 Uiso 1 1 calc R . . . .
C18 C -0.3357(2) 0.0294(2) 1.01507(17) 0.0206(4) Uani 1 1 d . . . . .
H18A H -0.2463 0.0280 0.9862 0.025 Uiso 1 1 calc R . . . .
H18B H -0.3017 0.0688 1.0891 0.025 Uiso 1 1 calc R . . . .
C19 C -0.4292(2) -0.1189(2) 1.00560(18) 0.0209(4) Uani 1 1 d . . . . .
H19A H -0.3704 -0.1750 1.0472 0.025 Uiso 1 1 calc R . . . .
H19B H -0.4537 -0.1617 0.9323 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3500(3) 0.8338(2) 0.6648(2) 0.0283(5) Uani 1 1 d . . . . .
C21 C 0.3862(4) 0.8852(3) 0.5717(2) 0.0474(8) Uani 1 1 d . . . . .
H21A H 0.3621 0.8074 0.5158 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.4929 0.9293 0.5850 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.3280 0.9536 0.5513 0.071 Uiso 1 1 calc GR . . . .
S1B S 0.8319(8) 1.0165(7) 0.7425(7) 0.0323(7) Uani 0.3945 1 d D U P A 1
F1B F 1.001(3) 1.075(2) 0.6382(15) 0.070(2) Uani 0.3945 1 d D U P A 1
F2B F 0.996(5) 0.860(3) 0.680(5) 0.070(3) Uani 0.3945 1 d D U P A 1
F3B F 0.813(4) 0.897(3) 0.559(3) 0.064(2) Uani 0.3945 1 d D U P A 1
O1B O 0.729(2) 1.083(2) 0.683(2) 0.044(2) Uani 0.3945 1 d D U P A 1
O2B O 0.9538(11) 1.1022(9) 0.8144(7) 0.0609(14) Uani 0.3945 1 d D U P A 1
O3B O 0.7610(14) 0.8875(13) 0.7754(12) 0.0543(15) Uani 0.3945 1 d D U P A 1
C22B C 0.918(3) 0.950(2) 0.6436(17) 0.0395(7) Uani 0.3945 1 d D U P A 1
S1A S 0.8058(5) 0.9843(4) 0.7443(4) 0.0323(7) Uani 0.6055 1 d D . P B 2
F1A F 0.9918(18) 1.0564(12) 0.6083(8) 0.070(2) Uani 0.6055 1 d D . P B 2
F2A F 1.012(3) 0.878(2) 0.677(3) 0.070(3) Uani 0.6055 1 d D . P B 2
F3A F 0.825(2) 0.8731(16) 0.5629(17) 0.064(2) Uani 0.6055 1 d D . P B 2
O1A O 0.7195(14) 1.0778(14) 0.7007(12) 0.044(2) Uani 0.6055 1 d D . P B 2
O2A O 0.9198(7) 1.0479(6) 0.8352(4) 0.0609(14) Uani 0.6055 1 d D . P B 2
O3A O 0.7198(8) 0.8489(7) 0.7509(7) 0.0543(15) Uani 0.6055 1 d D . P B 2
C22A C 0.9128(17) 0.9533(15) 0.6474(11) 0.0395(7) Uani 0.6055 1 d D . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 0 1 0.0404 1.0007 -0.0008 1.0000 0.2279 0.0027 -0.0298
0 -1 -2 0.0652 0.0003 -0.9997 -2.0012 -0.1972 0.2217 0.0690
2 -1 1 0.0613 2.0013 -1.0012 0.9989 0.3308 0.1766 -0.0710
2 -2 -1 0.0883 2.0016 -2.0009 -1.0023 0.1336 0.3984 -0.0020
-2 2 1 0.0733 -2.0016 2.0009 1.0023 -0.1336 -0.3984 0.0020
-1 0 -2 0.0388 -1.0003 0.0008 -2.0001 -0.3001 0.0479 0.1102
1 0 2 0.0548 1.0003 -0.0008 2.0001 0.3001 -0.0479 -0.1102
0 1 -2 0.0672 0.0011 0.9997 -1.9993 -0.0919 -0.0193 0.2527
0 1 -1 0.0640 0.0008 0.9997 -0.9992 -0.0197 -0.0699 0.1722
0 -1 1 0.0740 -0.0008 -0.9997 0.9992 0.0197 0.0699 -0.1722
1 0 -1 0.0942 1.0014 -0.0008 -1.0003 0.0833 0.1040 0.1310
1 -1 2 0.0486 0.9999 -1.0004 1.9992 0.2475 0.0727 -0.2020
-1 0 1 0.1292 -1.0014 0.0008 1.0003 -0.0833 -0.1040 -0.1310
0 -1 2 0.0782 -0.0011 -0.9997 1.9993 0.0919 0.0193 -0.2527
0 -1 0 0.0682 -0.0004 -0.9997 -0.0009 -0.0526 0.1205 -0.0918
0 1 0 0.0392 0.0004 0.9997 0.0009 0.0526 -0.1205 0.0918
-1 0 -1 0.0404 -1.0007 0.0008 -1.0000 -0.2279 -0.0027 0.0298
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
N1 Ag1 N3 125.54(7) . .
N1 Ag1 N4 127.64(6) . 2_567
N1 Ag1 N5 93.09(7) . .
N3 Ag1 N5 106.44(7) . .
N4 Ag1 N3 91.72(6) 2_567 .
N4 Ag1 N5 111.66(7) 2_567 .
C2 N1 Ag1 118.04(14) . .
C6 N1 Ag1 123.75(15) . .
C6 N1 C2 117.91(18) . .
C7 N2 C8 117.69(18) . .
C11 N3 Ag1 120.67(14) . .
C11 N3 C15 117.36(19) . .
C15 N3 Ag1 115.95(14) . .
C16 N4 Ag1 124.61(14) . 2_567
C16 N4 C17 116.89(17) . .
C17 N4 Ag1 115.94(13) . 2_567
C20 N5 Ag1 159.46(19) . .
N1 C2 H2 118.2 . .
N1 C2 C3 123.6(2) . .
C3 C2 H2 118.2 . .
C2 C3 C4 117.6(2) . .
C2 C3 C7 119.25(19) . .
C4 C3 C7 123.05(19) . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.4(2) . .
C5 C4 H4 120.3 . .
C4 C5 H5 120.4 . .
C4 C5 C6 119.1(2) . .
C6 C5 H5 120.4 . .
N1 C6 C5 122.5(2) . .
N1 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
N2 C7 C3 122.1(2) . .
N2 C7 H7 119.0 . .
C3 C7 H7 119.0 . .
N2 C8 H8 109.4 . .
N2 C8 C9 109.77(17) . .
N2 C8 C10 108.94(18) . 2_766
C9 C8 H8 109.4 . .
C9 C8 C10 109.89(17) . 2_766
C10 C8 H8 109.4 2_766 .
C8 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
C8 C9 C10 111.16(18) . .
H9A C9 H9B 108.0 . .
C10 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C8 C10 H10A 109.3 2_766 .
C8 C10 H10B 109.3 2_766 .
C9 C10 C8 111.42(19) . 2_766
C9 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
N3 C11 H11 118.3 . .
N3 C11 C12 123.4(2) . .
C12 C11 H11 118.3 . .
C11 C12 C13 118.0(2) . .
C11 C12 C16 118.71(19) . .
C13 C12 C16 123.2(2) . .
C12 C13 H13 120.5 . .
C14 C13 C12 119.0(2) . .
C14 C13 H13 120.5 . .
C13 C14 H14 120.5 . .
C13 C14 C15 118.9(2) . .
C15 C14 H14 120.5 . .
N3 C15 C14 123.2(2) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
N4 C16 C12 122.90(19) . .
N4 C16 H16 118.5 . .
C12 C16 H16 118.5 . .
N4 C17 H17 109.1 . .
N4 C17 C18 109.69(17) . .
N4 C17 C19 108.27(16) . 2_457
C18 C17 H17 109.1 . .
C18 C17 C19 111.44(18) . 2_457
C19 C17 H17 109.1 2_457 .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
C19 C18 C17 110.59(18) . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C17 C19 H19A 109.4 2_457 .
C17 C19 H19B 109.4 2_457 .
C18 C19 C17 111.23(17) . 2_457
C18 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
N5 C20 C21 178.9(3) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O1B S1B O3B 113.9(10) . .
O1B S1B C22B 101.5(16) . .
O2B S1B O1B 117.4(9) . .
O2B S1B O3B 116.3(7) . .
O2B S1B C22B 103.2(10) . .
O3B S1B C22B 100.9(11) . .
F1B C22B S1B 93.6(14) . .
F2B C22B S1B 110(4) . .
F2B C22B F1B 114.3(15) . .
F2B C22B F3B 114.1(16) . .
F3B C22B S1B 109(3) . .
F3B C22B F1B 114.0(17) . .
O1A S1A O2A 113.7(6) . .
O1A S1A C22A 103.4(10) . .
O2A S1A C22A 103.2(6) . .
O3A S1A O1A 114.6(6) . .
O3A S1A O2A 115.5(4) . .
O3A S1A C22A 104.3(7) . .
F1A C22A S1A 122.7(9) . .
F2A C22A S1A 113(2) . .
F2A C22A F1A 102.5(13) . .
F2A C22A F3A 102.1(12) . .
F3A C22A S1A 110.8(16) . .
F3A C22A F1A 103.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.2582(17) .
Ag1 N3 2.3305(18) .
Ag1 N4 2.3180(17) 2_567
Ag1 N5 2.400(2) .
N1 C2 1.343(3) .
N1 C6 1.339(3) .
N2 C7 1.267(3) .
N2 C8 1.464(3) .
N3 C11 1.341(3) .
N3 C15 1.342(3) .
N4 Ag1 2.3180(17) 2_567
N4 C16 1.269(3) .
N4 C17 1.475(3) .
N5 C20 1.136(3) .
C2 H2 0.9500 .
C2 C3 1.391(3) .
C3 C4 1.394(3) .
C3 C7 1.472(3) .
C4 H4 0.9500 .
C4 C5 1.379(3) .
C5 H5 0.9500 .
C5 C6 1.389(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8 1.0000 .
C8 C9 1.527(3) .
C8 C10 1.530(3) 2_766
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.529(3) .
C10 C8 1.530(3) 2_766
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11 0.9500 .
C11 C12 1.389(3) .
C12 C13 1.396(3) .
C12 C16 1.471(3) .
C13 H13 0.9500 .
C13 C14 1.379(3) .
C14 H14 0.9500 .
C14 C15 1.382(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17 1.0000 .
C17 C18 1.526(3) .
C17 C19 1.528(3) 2_457
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.525(3) .
C19 C17 1.528(3) 2_457
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.449(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
S1B O1B 1.436(11) .
S1B O2B 1.403(10) .
S1B O3B 1.455(10) .
S1B C22B 1.819(13) .
F1B C22B 1.330(14) .
F2B C22B 1.326(14) .
F3B C22B 1.329(14) .
S1A O1A 1.441(8) .
S1A O2A 1.443(6) .
S1A O3A 1.433(5) .
S1A C22A 1.823(9) .
F1A C22A 1.336(9) .
F2A C22A 1.329(10) .
F3A C22A 1.335(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ag1 N1 C2 C3 -173.87(16) . .
Ag1 N1 C6 C5 173.29(17) . .
Ag1 N3 C11 C12 149.10(17) . .
Ag1 N3 C15 C14 -150.65(18) . .
Ag1 N4 C16 C12 -21.1(3) 2_567 .
Ag1 N4 C17 C18 -61.43(19) 2_567 .
Ag1 N4 C17 C19 60.37(19) 2_567 2_457
N1 C2 C3 C4 -0.3(3) . .
N1 C2 C3 C7 -176.14(19) . .
N2 C8 C9 C10 -175.97(17) . .
N3 C11 C12 C13 0.9(3) . .
N3 C11 C12 C16 178.85(19) . .
N4 C17 C18 C19 175.61(17) . .
C2 N1 C6 C5 -0.3(3) . .
C2 C3 C4 C5 0.7(3) . .
C2 C3 C7 N2 -174.3(2) . .
C3 C4 C5 C6 -0.9(3) . .
C4 C3 C7 N2 10.1(3) . .
C4 C5 C6 N1 0.7(3) . .
C6 N1 C2 C3 0.1(3) . .
C7 N2 C8 C9 -102.5(2) . .
C7 N2 C8 C10 137.1(2) . 2_766
C7 C3 C4 C5 176.4(2) . .
C8 N2 C7 C3 -176.64(18) . .
C8 C9 C10 C8 57.1(2) . 2_766
C10 C8 C9 C10 -56.2(3) 2_766 .
C11 N3 C15 C14 2.3(3) . .
C11 C12 C13 C14 0.9(3) . .
C11 C12 C16 N4 146.5(2) . .
C12 C13 C14 C15 -1.1(3) . .
C13 C12 C16 N4 -35.7(3) . .
C13 C14 C15 N3 -0.5(3) . .
C15 N3 C11 C12 -2.5(3) . .
C16 N4 C17 C18 101.3(2) . .
C16 N4 C17 C19 -136.9(2) . 2_457
C16 C12 C13 C14 -176.9(2) . .
C17 N4 C16 C12 177.80(18) . .
C17 C18 C19 C17 -55.6(3) . 2_457
C19 C17 C18 C19 55.7(2) 2_457 .
O1B S1B C22B F1B 75.1(17) . .
O1B S1B C22B F2B -167.4(17) . .
O1B S1B C22B F3B -41.8(18) . .
O2B S1B C22B F1B -47.0(16) . .
O2B S1B C22B F2B 70.6(16) . .
O2B S1B C22B F3B -163.8(16) . .
O3B S1B C22B F1B -167.6(14) . .
O3B S1B C22B F2B -50.0(16) . .
O3B S1B C22B F3B 75.6(17) . .
O1A S1A C22A F1A 50.2(15) . .
O1A S1A C22A F2A 174.1(11) . .
O1A S1A C22A F3A -71.8(11) . .
O2A S1A C22A F1A -68.5(14) . .
O2A S1A C22A F2A 55.4(10) . .
O2A S1A C22A F3A 169.5(9) . .
O3A S1A C22A F1A 170.4(12) . .
O3A S1A C22A F2A -65.7(11) . .
O3A S1A C22A F3A 48.4(11) . .
