#------------------------------------------------------------------------------
#$Date: 2022-10-01 01:31:35 +0300 (Sat, 01 Oct 2022) $
#$Revision: 278283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245593.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_7245593
loop_
_publ_author_name
'Ward, Jas S.'
_publ_section_title
;
 The Solid-state Hierarchy and Iodination Potential of
 [bis(3-acetaminopyridine)iodine(I)]PF6
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01225A
_journal_year                    2022
_chemical_formula_moiety         'C18 H22 Ag N6 O2, F6 P'
_chemical_formula_sum            'C18 H22 Ag F6 N6 O2 P'
_chemical_formula_weight         607.25
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                108.995(4)
_cell_angle_beta                 101.944(4)
_cell_angle_gamma                92.083(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2685(3)
_cell_length_b                   12.4304(6)
_cell_length_c                   14.1913(6)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.4660
_cell_measurement_theta_min      3.3560
_cell_volume                     1178.65(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3895
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -23.00   1.00    1.00    --  -42.29 -42.00 -93.00   91
  2  ω    -49.00  -6.00   1.00    1.00    --  -42.29 125.00  60.00   43
  3  ω   -114.00 -28.00   1.00    1.00    --  -42.29 -37.00   0.00   86
  4  ω    -87.00 -12.00   1.00    1.00    --  -42.29 125.00 150.00   75
  5  ω     42.00  84.00   1.00    1.00    --   42.29-125.00  60.00   42
  6  ω    106.00 162.00   1.00    1.00    --  112.00  77.00  30.00   56
  7  ω    115.00 172.00   1.00    1.00    --  112.00  77.00 150.00   57
  8  ω    125.00 167.00   1.00    1.00    --  112.00  61.00   0.00   42
  9  ω     39.00 134.00   1.00    1.00    --  112.00 -45.00   0.00   95
 10  ω     36.00 109.00   1.00    1.00    --  112.00-111.00 -60.00   73
 11  ω     30.00 106.00   1.00    1.00    --  112.00 -94.00-150.00   76
 12  ω     71.00 108.00   1.00    1.00    --  112.00-111.00 120.00   37
 13  ω     38.00 109.00   1.00    1.00    --  112.00-111.00-180.00   71
 14  ω    123.00 174.00   1.00    1.00    --  112.00 111.00   0.00   51
 15  ω     30.00 107.00   1.00    1.00    --  112.00 -94.00  30.00   77
 16  ω    104.00 173.00   1.00    1.00    --  112.00  77.00 -60.00   69
 17  ω     36.00 107.00   1.00    1.00    --  112.00 -94.00 -30.00   71
 18  ω    101.00 177.00   1.00    1.00    --  112.00  45.00  90.00   76
 19  ω     84.00 110.00   1.00    1.00    --  112.00  61.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1938059000
_diffrn_orient_matrix_UB_12      -0.0155244000
_diffrn_orient_matrix_UB_13      0.0597967000
_diffrn_orient_matrix_UB_21      -0.0712060000
_diffrn_orient_matrix_UB_22      -0.1252426000
_diffrn_orient_matrix_UB_23      -0.0191354000
_diffrn_orient_matrix_UB_31      0.0699933000
_diffrn_orient_matrix_UB_32      -0.0383665000
_diffrn_orient_matrix_UB_33      -0.0999293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8783
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         3.386
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/pentane'
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0281
_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)+(0.0493P)²+0.3808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4505
_reflns_number_total             4755
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01225a2.cif
_cod_data_source_block           2_2MeCN
_cod_original_cell_volume        1178.64(10)
_cod_database_code               7245593
_shelxl_version_number           2014/6
_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 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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:
 N17(H17), C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C14(H14), C15(H15),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C213(H21A,H21B,H21C), C203(H20D,
 H20E,H20F)
;
_ins_header
;
TITL OHD385_numabs in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   7.268526  12.430411  14.191306 108.9955 101.9436  92.0831
ZERR    2.00   0.000332   0.000591   0.000571   0.0040   0.0037   0.0038
LATT  1
SFAC C H N O F P Ag
UNIT 36.00 44.00 12.00 4.00 12.00 2.00 2.00
TREF
HKLF 4
END
;
_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 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.786
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 0.37874(2) 0.58816(2) 0.57398(2) 0.02639(7) Uani 1 1 d . . . . .
O9 O -0.2109(3) 0.2501(2) 0.72562(14) 0.0419(5) Uani 1 1 d . . . . .
O19 O 0.8113(3) 1.00388(18) 0.39913(15) 0.0427(5) Uani 1 1 d . . . . .
N1 N 0.2022(3) 0.43962(16) 0.57018(14) 0.0207(4) Uani 1 1 d . . . . .
N7 N 0.0994(3) 0.30916(16) 0.75385(14) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.196(4) 0.327(3) 0.797(2) 0.025 Uiso 1 1 d R . . . .
N11 N 0.5292(3) 0.74255(16) 0.57245(15) 0.0217(4) Uani 1 1 d . . . . .
N17 N 0.5747(3) 0.86679(16) 0.37777(15) 0.0218(4) Uani 1 1 d . . . . .
H17 H 0.4801 0.8228 0.3331 0.026 Uiso 1 1 calc R . . . .
C2 C 0.2025(3) 0.41799(18) 0.65714(16) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.2803 0.4664 0.7182 0.024 Uiso 1 1 calc R . . . .
C3 C 0.0904(3) 0.32567(18) 0.65904(16) 0.0192(4) Uani 1 1 d . . . . .
C4 C -0.0224(3) 0.25156(19) 0.56779(17) 0.0213(4) Uani 1 1 d . . . . .
H4 H -0.0947 0.1876 0.5665 0.026 Uiso 1 1 calc R . . . .
C5 C -0.0246(3) 0.27515(19) 0.47874(17) 0.0221(4) Uani 1 1 d . . . . .
H5 H -0.1007 0.2278 0.4167 0.027 Uiso 1 1 calc R . . . .
C6 C 0.0873(3) 0.36957(19) 0.48277(17) 0.0213(4) Uani 1 1 d . . . . .
H6 H 0.0830 0.3853 0.4227 0.026 Uiso 1 1 calc R . . . .
C8 C -0.0529(3) 0.27328(19) 0.78205(17) 0.0225(4) Uani 1 1 d . . . . .
C10 C -0.0164(4) 0.2639(2) 0.88697(18) 0.0303(5) Uani 1 1 d . . . . .
H10A H -0.0951 0.3110 0.9260 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.1142 0.2889 0.9209 0.045 Uiso 1 1 calc GR . . . .
H10C H -0.0451 0.1856 0.8811 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.5104(3) 0.76412(19) 0.48462(17) 0.0211(4) Uani 1 1 d . . . . .
H12 H 0.4265 0.7144 0.4266 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6092(3) 0.85674(18) 0.47515(17) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.7357(3) 0.93121(19) 0.56230(18) 0.0242(4) Uani 1 1 d . . . . .
H14 H 0.8059 0.9937 0.5594 0.029 Uiso 1 1 calc R . . . .
C15 C 0.7532(4) 0.9088(2) 0.65353(18) 0.0266(5) Uani 1 1 d . . . . .
H15 H 0.8351 0.9574 0.7130 0.032 Uiso 1 1 calc R . . . .
C16 C 0.6505(3) 0.8156(2) 0.65635(17) 0.0241(4) Uani 1 1 d . . . . .
H16 H 0.6650 0.8023 0.7181 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6729(3) 0.9381(2) 0.34480(19) 0.0258(5) Uani 1 1 d . . . . .
C20 C 0.5989(4) 0.9268(2) 0.23456(19) 0.0297(5) Uani 1 1 d . . . . .
H20A H 0.5645 0.9993 0.2306 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.4897 0.8708 0.2052 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.6952 0.9030 0.1974 0.045 Uiso 1 1 calc GR . . . .
N211 N 0.2835(5) 0.7058(2) 0.7552(2) 0.0587(8) Uani 1 1 d . . . . .
C212 C 0.3603(4) 0.7572(2) 0.8370(2) 0.0378(6) Uani 1 1 d . . . . .
C213 C 0.4571(5) 0.8225(3) 0.9417(3) 0.0473(7) Uani 1 1 d . . . . .
H21A H 0.5790 0.8558 0.9426 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.4728 0.7728 0.9816 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.3836 0.8821 0.9702 0.071 Uiso 1 1 calc GR . . . .
N201 N 0.6943(4) 0.5091(2) 0.65688(19) 0.0392(5) Uani 1 1 d . . . . .
C202 C 0.7884(4) 0.5403(2) 0.73747(19) 0.0273(5) Uani 1 1 d . . . . .
C203 C 0.9097(4) 0.5806(2) 0.8400(2) 0.0373(6) Uani 1 1 d . . . . .
H20D H 1.0364 0.5636 0.8365 0.056 Uiso 1 1 calc GR . . . .
H20E H 0.8638 0.5430 0.8813 0.056 Uiso 1 1 calc GR . . . .
H20F H 0.9092 0.6618 0.8699 0.056 Uiso 1 1 calc GR . . . .
P111 P 0.0000 1.0000 1.0000 0.02683(18) Uani 1 2 d S T P . .
F112 F -0.0271(3) 0.86431(13) 0.94421(13) 0.0457(4) Uani 1 1 d . . . . .
F113 F 0.1832(2) 0.98920(16) 1.08019(13) 0.0412(4) Uani 1 1 d . . . . .
F114 F 0.1304(2) 1.01387(15) 0.92573(12) 0.0405(4) Uani 1 1 d . . . . .
P101 P 0.5000 0.5000 1.0000 0.02698(18) Uani 1 2 d S T P . .
F102 F 0.2784(2) 0.51090(16) 0.98173(14) 0.0460(4) Uani 1 1 d . . . . .
F103 F 0.4579(2) 0.37223(14) 0.91876(14) 0.0454(4) Uani 1 1 d . . . . .
F104 F 0.5103(3) 0.54864(18) 0.91018(15) 0.0539(5) Uani 1 1 d . . . . .
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'
P P 0.2955 0.4335 '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
2 7 -2 0.0360
0 -7 0 0.0223
5 1 -4 0.0903
1 -2 8 0.1588
4 -2 -4 0.0942
0 1 -9 0.1573
-4 2 -1 0.1503
-3 1 7 0.1400
-1 -1 9 0.1476
3 -1 -7 0.1185
-3 -4 8 0.1337
2 6 -7 0.1032
-2 -6 -1 0.0727
2 6 2 0.0850
-4 -3 7 0.1377
-1 -8 3 0.0575
1 -7 -2 0.0427
0 -6 8 0.1236
0 -7 7 0.1211
1 6 -8 0.1439
-1 8 -5 0.1369
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 Ag1 89.41(5) . 2_666 ?
N11 Ag1 Ag1 93.85(5) . 2_666 ?
N11 Ag1 N1 174.40(7) . . ?
C2 N1 Ag1 120.15(15) . . ?
C6 N1 Ag1 121.75(15) . . ?
C6 N1 C2 118.07(19) . . ?
C3 N7 H7 120(2) . . ?
C8 N7 H7 116(2) . . ?
C8 N7 C3 124.00(19) . . ?
C12 N11 Ag1 119.81(15) . . ?
C12 N11 C16 117.65(19) . . ?
C16 N11 Ag1 122.44(15) . . ?
C13 N17 H17 116.0 . . ?
C18 N17 H17 116.0 . . ?
C18 N17 C13 128.0(2) . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.4(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 N7 118.67(19) . . ?
C4 C3 N7 122.3(2) . . ?
C4 C3 C2 119.0(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 122.6(2) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
O9 C8 N7 122.1(2) . . ?
O9 C8 C10 121.5(2) . . ?
N7 C8 C10 116.3(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N11 C12 H12 118.1 . . ?
N11 C12 C13 123.8(2) . . ?
C13 C12 H12 118.1 . . ?
C12 C13 N17 116.8(2) . . ?
C12 C13 C14 118.1(2) . . ?
C14 C13 N17 125.2(2) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
N11 C16 C15 122.2(2) . . ?
N11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O19 C18 N17 123.2(2) . . ?
O19 C18 C20 122.3(2) . . ?
N17 C18 C20 114.5(2) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N211 C212 C213 179.5(3) . . ?
C212 C213 H21A 109.5 . . ?
C212 C213 H21B 109.5 . . ?
C212 C213 H21C 109.5 . . ?
H21A C213 H21B 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
N201 C202 C203 179.5(3) . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
F112 P111 F112 180.0 2_577 . ?
F112 P111 F113 89.97(10) . 2_577 ?
F112 P111 F113 89.97(10) 2_577 . ?
F112 P111 F113 90.03(10) 2_577 2_577 ?
F112 P111 F113 90.03(10) . . ?
F112 P111 F114 90.12(9) . . ?
F112 P111 F114 89.88(9) . 2_577 ?
F112 P111 F114 89.88(9) 2_577 . ?
F112 P111 F114 90.12(9) 2_577 2_577 ?
F113 P111 F113 180.0 . 2_577 ?
F114 P111 F113 89.84(9) . 2_577 ?
F114 P111 F113 90.16(9) . . ?
F114 P111 F113 90.16(9) 2_577 2_577 ?
F114 P111 F113 89.84(9) 2_577 . ?
F114 P111 F114 180.0 . 2_577 ?
F102 P101 F102 180.0 . 2_667 ?
F102 P101 F103 90.02(9) . 2_667 ?
F102 P101 F103 89.98(9) . . ?
F102 P101 F103 90.02(9) 2_667 . ?
F102 P101 F103 89.98(9) 2_667 2_667 ?
F103 P101 F103 180.0 . 2_667 ?
F104 P101 F102 90.31(11) 2_667 . ?
F104 P101 F102 89.69(11) . . ?
F104 P101 F102 89.69(11) 2_667 2_667 ?
F104 P101 F102 90.31(11) . 2_667 ?
F104 P101 F103 89.94(11) 2_667 2_667 ?
F104 P101 F103 89.94(10) . . ?
F104 P101 F103 90.06(11) 2_667 . ?
F104 P101 F103 90.06(11) . 2_667 ?
F104 P101 F104 180.0 2_667 . ?
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 Ag1 3.3372(4) 2_666 ?
Ag1 N1 2.1892(19) . ?
Ag1 N11 2.1826(19) . ?
O9 C8 1.220(3) . ?
O19 C18 1.218(3) . ?
N1 C2 1.345(3) . ?
N1 C6 1.345(3) . ?
N7 H7 0.80(3) . ?
N7 C3 1.415(3) . ?
N7 C8 1.359(3) . ?
N11 C12 1.339(3) . ?
N11 C16 1.351(3) . ?
N17 H17 0.8600 . ?
N17 C13 1.400(3) . ?
N17 C18 1.370(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(3) . ?
C3 C4 1.388(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C8 C10 1.501(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.393(3) . ?
C13 C14 1.398(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(3) . ?
C16 H16 0.9300 . ?
C18 C20 1.503(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N211 C212 1.136(4) . ?
C212 C213 1.450(4) . ?
C213 H21A 0.9600 . ?
C213 H21B 0.9600 . ?
C213 H21C 0.9600 . ?
N201 C202 1.138(4) . ?
C202 C203 1.452(4) . ?
C203 H20D 0.9600 . ?
C203 H20E 0.9600 . ?
C203 H20F 0.9600 . ?
P111 F112 1.5977(16) 2_577 ?
P111 F112 1.5977(16) . ?
P111 F113 1.6036(17) 2_577 ?
P111 F113 1.6036(17) . ?
P111 F114 1.5994(15) 2_577 ?
P111 F114 1.5994(15) . ?
P101 F102 1.5952(16) . ?
P101 F102 1.5952(16) 2_667 ?
P101 F103 1.6038(16) 2_667 ?
P101 F103 1.6038(16) . ?
P101 F104 1.5917(18) 2_667 ?
P101 F104 1.5918(18) . ?
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
1.5559 7.3536 -1.8233 0.0784 -0.9969 0.0090
-0.3743 -7.3937 -0.2806 0.0255 0.9580 0.2855
4.5142 1.0202 -4.3697 0.5977 -0.3656 0.7135
1.1367 -1.7403 8.2109 0.7383 -0.0201 -0.6742
4.3725 -1.7500 -3.9826 0.6364 -0.0160 0.7712
-0.2367 1.3420 -8.7567 -0.5903 0.0163 0.8070
-4.3949 2.4689 -1.1038 -0.9561 0.0248 -0.2920
-3.4563 0.8651 6.8762 -0.2721 0.0062 -0.9622
-1.2067 -0.6023 8.9061 0.3080 -0.0091 -0.9513
3.1724 -0.6476 -7.3645 0.1845 -0.0039 0.9828
-2.7078 -4.3046 7.9016 0.0145 0.5807 -0.8140
2.4104 6.0542 -6.5849 -0.0206 -0.8039 0.5945
-2.2605 -5.9473 -0.5627 -0.3794 0.9166 0.1262
1.8526 5.8126 1.6773 0.3691 -0.8920 -0.2610
-3.5401 -3.2158 7.0210 -0.2163 0.5205 -0.8260
-0.5090 -7.9821 3.4731 0.2330 0.9695 -0.0764
1.0970 -6.8222 -2.0605 0.1953 0.8157 0.5444
-0.3655 -6.1727 7.8898 0.4968 0.6481 -0.5772
0.2112 -6.9695 6.8311 0.5576 0.7271 -0.4005
0.6855 5.6089 -8.3457 -0.4533 -0.5916 0.6668
-0.9951 7.5963 -4.8988 -0.6037 -0.7868 0.1284
