#------------------------------------------------------------------------------
#$Date: 2019-11-08 04:21:48 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/03/1550352.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_1550352
loop_
_publ_author_name
'Tatikonda, Rajendhraprasad'
'Bulatov, Evgeny'
'Özdemir, Zülal'
'Nonappa, ?'
'Haukka, Matti'
_publ_section_title
;
 Infinite coordination polymer networks: metallogelation of aminopyridine
 conjugates and in situ silver nanoparticle formation.
;
_journal_issue                   3
_journal_name_full               'Soft matter'
_journal_page_first              442
_journal_page_last               451
_journal_paper_doi               10.1039/c8sm02006j
_journal_volume                  15
_journal_year                    2019
_chemical_formula_moiety         'C22 H18 Ag N6 O2, Cl O4'
_chemical_formula_sum            'C22 H18 Ag Cl N6 O6'
_chemical_formula_weight         605.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-03-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.464(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3109(3)
_cell_length_b                   14.7646(3)
_cell_length_c                   13.9188(3)
_cell_measurement_reflns_used    8866
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.7670
_cell_measurement_theta_min      3.4060
_cell_volume                     2240.30(9)
_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)'
_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_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_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
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.066
_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_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0269
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4134
_reflns_number_total             4585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sm02006j2.cif
_cod_data_source_block           1.AgClO4
_cod_depositor_comments
'Adding full bibliography for 1550349--1550355.cif.'
_cod_database_code               1550352
_chemical_oxdiff_formula         C23H18N6O5F3SAg
_chemical_oxdiff_usercomment     'Clear, Colorless, 0.14 0.11 0.04'
_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 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_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
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'
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
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
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'
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
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) .
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
