#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:08:23 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/03/7250325.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_7250325
loop_
_publ_author_name
'Mohan, Sharath'
'Valkonen, Arto'
'Rissanen, Kari'
'Ward, Jas S.'
_publ_section_title
;
 Hierarchical iodine(i) complexes of nicotinamide
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3295
_journal_page_last               3301
_journal_paper_doi               10.1039/D5CE00339C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H12 Ag N4 O2, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C16 H18 Ag F6 N6 O2 P'
_chemical_formula_weight         579.20
_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             2023-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                115.091(2)
_cell_angle_beta                 103.4530(10)
_cell_angle_gamma                90.1780(10)
_cell_formula_units_Z            2
_cell_length_a                   7.51700(10)
_cell_length_b                   12.2366(2)
_cell_length_c                   13.2587(2)
_cell_measurement_reflns_used    13454
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.1520
_cell_measurement_theta_min      4.0310
_cell_volume                     1066.99(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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      120.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 116.00   0.50    0.25    --  101.94-131.00-122.00   68
  2  ω     56.00  97.00   0.50    0.10    --   52.65-131.00-122.00   82
  3  ω     44.00 111.00   0.50    0.25    --  101.94-125.00   0.00  134
  4  ω     89.00 122.00   0.50    0.25    --  101.94-139.00  62.00   66
  5  ω     36.00  88.00   0.50    0.25    --  101.94-125.00  30.00  104
  6  ω     36.00  69.00   0.50    0.25    --  101.94-125.00 120.00   66
  7  ω     39.00  64.00   0.50    0.25    --  101.94-125.00 150.00   50
  8  ω     47.00  72.00   0.50    0.10    --   52.65-139.00  62.00   50
  9  ω     48.00  79.00   0.50    0.25    --  101.94 -99.00 -60.00   62
 10  ω     46.00 104.00   0.50    0.25    --  101.94 -99.00 -90.00  116
 11  ω     47.00 106.00   0.50    0.25    --  101.94 -99.00-180.00  118
 12  ω     35.00  84.00   0.50    0.25    --  101.94 -99.00-120.00   98
 13  ω     60.00 105.00   0.50    0.25    --  101.94 -99.00  30.00   90
 14  ω     59.00 106.00   0.50    0.25    --  101.94 -99.00  90.00   94
 15  ω     37.00  79.00   0.50    0.25    --  101.94 -77.00  30.00   84
 16  ω     53.00  78.00   0.50    0.25    --  101.94 -57.00 120.00   50
 17  ω     46.00  79.00   0.50    0.25    --  101.94 -57.00  90.00   66
 18  ω     90.00 116.00   0.50    0.25    --  101.94 -77.00  30.00   52
 19  ω     26.00  51.00   0.50    0.25    --  101.94 -38.00  60.00   50
 20  ω     25.00  50.00   0.50    0.25    --  101.94 -38.00  90.00   50
 21  ω     25.00  50.00   0.50    0.25    --  101.94 -38.00   0.00   50
 22  ω     25.00  50.00   0.50    0.25    --  101.94 -38.00  30.00   50
 23  ω     26.00  51.00   0.50    0.25    --  101.94 -38.00 -60.00   50
 24  ω     30.00  55.00   0.50    0.25    --  101.94 -57.00 -90.00   50
 25  ω     25.00  50.00   0.50    0.25    --  101.94 -38.00 -90.00   50
 26  ω     72.00 172.00   0.50    0.25    --  101.94  19.00-150.00  200
 27  ω     72.00 172.00   0.50    0.25    --  101.94  19.00 -60.00  200
 28  ω    106.00 132.00   0.50    0.25    --  101.94 131.00 -51.00   52
 29  ω     73.00  98.00   0.50    0.10    --   52.65 139.00 122.00   50
 30  ω    107.00 140.00   0.50    0.25    --  101.94 139.00 122.00   66
 31  ω    123.00 164.00   0.50    0.25    --  101.94 125.00 -30.00   82
 32  ω     28.00 109.00   0.50    0.10    --   52.65  77.00 120.00  162
 33  ω    -54.00 -19.00   0.50    0.25    --  -87.73  57.00  90.00   70
 34  ω    -96.00 -71.00   0.50    0.25    --  -87.73 139.00 122.00   50
 35  ω    -93.00 -68.00   0.50    0.10    --  -54.15 139.00 122.00   50
 36  ω   -106.00 -56.00   0.50    0.25    --  -87.73 131.00 -51.00  100
 37  ω    -83.00 -55.00   0.50    0.10    --  -54.15 131.00 -51.00   56
 38  ω    -53.00 -27.00   0.50    0.25    --  -87.73  57.00 -60.00   52
 39  ω   -164.00 -66.00   0.50    0.25    --  -87.73 -19.00  60.00  196
 40  ω   -136.00-111.00   0.50    0.25    --  -87.73-139.00  62.00   50
 41  ω   -124.00 -72.00   0.50    0.10    --  -54.15-139.00  62.00  104
 42  ω   -125.00 -70.00   0.50    0.10    --  -54.15-131.00-122.00  110
 43  ω   -156.00 -91.00   0.50    0.25    --  -87.73-125.00-180.00  130
 44  ω   -103.00 -38.00   0.50    0.10    --  -54.15 -57.00-150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1015757000
_diffrn_orient_matrix_UB_12      0.1131941000
_diffrn_orient_matrix_UB_13      0.0063456000
_diffrn_orient_matrix_UB_21      -0.0442028000
_diffrn_orient_matrix_UB_22      -0.0577021000
_diffrn_orient_matrix_UB_23      -0.1325865000
_diffrn_orient_matrix_UB_31      -0.1809281000
_diffrn_orient_matrix_UB_32      0.0586881000
_diffrn_orient_matrix_UB_33      -0.0042743000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         4.016
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.028
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethylether'
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0226
_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)+(0.0314P)²+0.6009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4236
_reflns_number_total             4349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00339c2.cif
_cod_data_source_block           2_2MeCN
_cod_depositor_comments
'Adding full bibliography for 7250325--7250334.cif.'
_cod_original_cell_volume        1066.98(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7250325
_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.
;
_shelx_estimated_absorpt_t_max   0.571
_shelx_estimated_absorpt_t_min   0.365
_diffrn_oxdiff_digest_frames
;
01ea38f49157bd3936107fb66ff7902bde03710535c
;
_diffrn_oxdiff_digest_hkl
;
01d99e57b775230b879b807f5012e3896445bb
;
_reflns_odcompleteness_completeness 99.72
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N211) = Uanis(C212) = Uanis(C214)
3. Others
 Sof(C214)=Sof(C215)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C212)=Sof(C213)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C14(H14), C15(H15), C16(H16)
4.b Idealised Me refined as rotating group:
 C203(H20A,H20B,H20C), C213(H21A,H21B,H21C), C215(H21D,H21E,H21F)
;
_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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.936
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 0.35299(2) 0.61276(2) 0.54921(2) 0.02550(6) Uani 1 1 d . . . . .
O8 O 0.72468(19) 0.99732(12) 0.56598(12) 0.0248(3) Uani 1 1 d . . . . .
O18 O -0.06823(19) 0.23165(12) 0.51499(11) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.4463(2) 0.65951(14) 0.42784(14) 0.0193(3) Uani 1 1 d . . . . .
N9 N 0.7667(2) 0.98161(16) 0.39753(16) 0.0245(3) Uani 1 1 d . . . . .
H9A H 0.814(3) 1.057(3) 0.429(2) 0.029 Uiso 1 1 d R . . . .
H9B H 0.751(3) 0.939(3) 0.330(3) 0.029 Uiso 1 1 d R . . . .
N11 N 0.2397(2) 0.56142(14) 0.66100(14) 0.0203(3) Uani 1 1 d . . . . .
N19 N -0.0690(2) 0.23235(16) 0.68542(15) 0.0216(3) Uani 1 1 d . . . . .
H19A H -0.122(3) 0.161(3) 0.651(2) 0.026 Uiso 1 1 d R . . . .
H19B H -0.031(3) 0.268(2) 0.756(2) 0.026 Uiso 1 1 d R . . . .
C2 C 0.5382(2) 0.76985(16) 0.46914(16) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.5635 0.8208 0.5495 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5983(2) 0.81353(16) 0.40028(16) 0.0183(3) Uani 1 1 d . . . . .
C4 C 0.5583(3) 0.73926(17) 0.28243(16) 0.0213(4) Uani 1 1 d . . . . .
H4 H 0.5964 0.7662 0.2325 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4618(3) 0.62508(18) 0.23886(17) 0.0227(4) Uani 1 1 d . . . . .
H5 H 0.4320 0.5731 0.1585 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4094(2) 0.58801(17) 0.31382(17) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.3452 0.5093 0.2837 0.025 Uiso 1 1 calc R . . . .
C7 C 0.7025(2) 0.93857(16) 0.46072(16) 0.0195(3) Uani 1 1 d . . . . .
C12 C 0.1395(2) 0.45321(16) 0.61711(16) 0.0183(3) Uani 1 1 d . . . . .
H12 H 0.1146 0.4034 0.5365 0.022 Uiso 1 1 calc R . . . .
C13 C 0.0702(2) 0.41017(16) 0.68344(16) 0.0181(3) Uani 1 1 d . . . . .
C14 C 0.1011(3) 0.48500(18) 0.80064(17) 0.0231(4) Uani 1 1 d . . . . .
H14 H 0.0526 0.4596 0.8484 0.028 Uiso 1 1 calc R . . . .
C15 C 0.2036(3) 0.59698(18) 0.84649(17) 0.0267(4) Uani 1 1 d . . . . .
H15 H 0.2267 0.6496 0.9264 0.032 Uiso 1 1 calc R . . . .
C16 C 0.2724(3) 0.63185(17) 0.77496(17) 0.0238(4) Uani 1 1 d . . . . .
H16 H 0.3452 0.7082 0.8076 0.029 Uiso 1 1 calc R . . . .
C17 C -0.0291(2) 0.28377(16) 0.62171(16) 0.0184(3) Uani 1 1 d . . . . .
P101 P 0.80550(7) 0.76454(5) 0.02166(4) 0.02799(12) Uani 1 1 d . . . . .
F102 F 0.7850(3) 0.65788(16) -0.10289(13) 0.0602(5) Uani 1 1 d . . . . .
F103 F 0.6973(3) 0.67716(18) 0.05461(17) 0.0766(6) Uani 1 1 d . . . . .
F104 F 0.8240(2) 0.86945(13) 0.14897(12) 0.0477(4) Uani 1 1 d . . . . .
F105 F 0.9174(3) 0.85012(18) -0.00801(15) 0.0629(5) Uani 1 1 d . . . . .
F106 F 0.6191(2) 0.8076(2) -0.02326(15) 0.0692(6) Uani 1 1 d . . . . .
F107 F 0.9926(3) 0.71910(19) 0.06871(14) 0.0652(5) Uani 1 1 d . . . . .
N201 N 0.2298(3) 0.36450(17) 0.35642(16) 0.0321(4) Uani 1 1 d . . . . .
C202 C 0.1419(3) 0.27299(19) 0.31540(17) 0.0257(4) Uani 1 1 d . . . . .
C203 C 0.0305(3) 0.1560(2) 0.2651(2) 0.0323(4) Uani 1 1 d . . . . .
H20A H 0.0951 0.1025 0.2956 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.0095 0.1190 0.1811 0.048 Uiso 1 1 calc GR . . . .
H20C H -0.0880 0.1677 0.2848 0.048 Uiso 1 1 calc GR . . . .
N211 N 0.4513(3) 0.85182(18) 0.73373(17) 0.0333(4) Uani 1 1 d . . . . .
C212 C 0.5388(12) 0.9376(8) 0.7896(10) 0.0333(4) Uani 0.59(5) 1 d . . P A 1
C213 C 0.6571(15) 1.0530(12) 0.8605(18) 0.058(4) Uani 0.59(5) 1 d . . P A 1
H21A H 0.7056 1.0792 0.8108 0.087 Uiso 0.59(5) 1 calc GR . P A 1
H21B H 0.7597 1.0423 0.9153 0.087 Uiso 0.59(5) 1 calc GR . P A 1
H21C H 0.5853 1.1147 0.9028 0.087 Uiso 0.59(5) 1 calc GR . P A 1
C214 C 0.5446(17) 0.9362(11) 0.8079(14) 0.0333(4) Uani 0.41(5) 1 d . . P A 2
C215 C 0.659(2) 1.0403(15) 0.906(3) 0.065(5) Uani 0.41(5) 1 d . . P A 2
H21D H 0.7178 1.0899 0.8784 0.097 Uiso 0.41(5) 1 calc GR . P A 2
H21E H 0.7541 1.0118 0.9506 0.097 Uiso 0.41(5) 1 calc GR . P A 2
H21F H 0.5824 1.0892 0.9551 0.097 Uiso 0.41(5) 1 calc GR . P A 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'
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
1 -1 8 0.0324
1 0 -8 0.0468
-4 4 -3 0.0321
-3 3 5 0.0406
4 -4 -2 0.0279
0 8 -3 0.0574
0 -8 3 0.0495
-4 -5 2 0.0715
5 1 -1 0.0492
4 -5 0 0.0252
-2 -6 1 0.0617
0 7 -1 0.0564
-4 4 0 0.0372
1 -4 -5 0.0469
-4 1 -4 0.0436
-3 4 4 0.0376
3 -2 -5 0.0394
1 7 -7 0.0609
-4 -5 6 0.0675
0 3 -8 0.0515
1 6 2 0.0550
0 -6 -2 0.0480
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
N11 Ag1 N1 175.68(6) . . ?
C2 N1 Ag1 117.23(12) . . ?
C2 N1 C6 118.20(16) . . ?
C6 N1 Ag1 124.47(13) . . ?
H9A N9 H9B 122(3) . . ?
C7 N9 H9A 119.1(18) . . ?
C7 N9 H9B 118(2) . . ?
C12 N11 Ag1 119.46(13) . . ?
C12 N11 C16 117.90(16) . . ?
C16 N11 Ag1 122.57(13) . . ?
H19A N19 H19B 122(3) . . ?
C17 N19 H19A 117.8(18) . . ?
C17 N19 H19B 119.6(18) . . ?
N1 C2 H2 118.4 . . ?
N1 C2 C3 123.24(17) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 118.10(17) . . ?
C2 C3 C7 116.47(16) . . ?
C4 C3 C7 125.44(17) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.97(17) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.16(18) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 122.32(17) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
O8 C7 N9 122.77(18) . . ?
O8 C7 C3 119.32(17) . . ?
N9 C7 C3 117.90(17) . . ?
N11 C12 H12 118.3 . . ?
N11 C12 C13 123.33(17) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 118.22(17) . . ?
C12 C13 C17 116.43(16) . . ?
C14 C13 C17 125.33(17) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.78(18) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.45(18) . . ?
C16 C15 H15 120.3 . . ?
N11 C16 C15 122.27(18) . . ?
N11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O18 C17 N19 123.00(17) . . ?
O18 C17 C13 119.28(16) . . ?
N19 C17 C13 117.71(17) . . ?
F102 P101 F103 90.19(10) . . ?
F102 P101 F104 178.18(10) . . ?
F102 P101 F107 89.93(10) . . ?
F103 P101 F104 88.03(9) . . ?
F103 P101 F107 88.04(13) . . ?
F105 P101 F102 90.42(10) . . ?
F105 P101 F103 178.17(12) . . ?
F105 P101 F104 91.36(10) . . ?
F105 P101 F106 91.16(11) . . ?
F105 P101 F107 90.24(11) . . ?
F106 P101 F102 90.32(10) . . ?
F106 P101 F103 90.56(13) . . ?
F106 P101 F104 90.05(9) . . ?
F106 P101 F107 178.58(12) . . ?
F107 P101 F104 89.65(9) . . ?
N201 C202 C203 178.9(2) . . ?
C202 C203 H20A 109.5 . . ?
C202 C203 H20B 109.5 . . ?
C202 C203 H20C 109.5 . . ?
H20A C203 H20B 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
N211 C212 C213 177.8(6) . . ?
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 . . ?
N211 C214 C215 176.6(11) . . ?
C214 C215 H21D 109.5 . . ?
C214 C215 H21E 109.5 . . ?
C214 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
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 2.1708(16) . ?
Ag1 N11 2.1655(16) . ?
O8 C7 1.238(2) . ?
O18 C17 1.239(2) . ?
N1 C2 1.338(2) . ?
N1 C6 1.345(2) . ?
N9 H9A 0.86(3) . ?
N9 H9B 0.80(3) . ?
N9 C7 1.331(3) . ?
N11 C12 1.340(2) . ?
N11 C16 1.344(3) . ?
N19 H19A 0.84(3) . ?
N19 H19B 0.82(3) . ?
N19 C17 1.329(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 C4 1.390(3) . ?
C3 C7 1.503(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 C14 1.390(3) . ?
C13 C17 1.502(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
P101 F102 1.5832(15) . ?
P101 F103 1.5973(18) . ?
P101 F104 1.6026(14) . ?
P101 F105 1.5676(16) . ?
P101 F106 1.5740(17) . ?
P101 F107 1.6024(16) . ?
N201 C202 1.139(3) . ?
C202 C203 1.456(3) . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
N211 C212 1.093(9) . ?
N211 C214 1.157(14) . ?
C212 C213 1.465(14) . ?
C213 H21A 0.9800 . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C214 C215 1.46(2) . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
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
0.7803 -1.3345 7.6173 -0.0235 -0.9674 -0.2520
0.8092 -0.0712 -7.7263 0.0251 0.9927 -0.1176
-3.9469 3.7456 -2.7646 0.0055 0.3249 0.9457
-3.3497 2.5510 5.1281 -0.0190 -0.6791 0.7338
4.2328 -3.6343 -1.5906 0.0085 0.2335 -0.9723
0.1258 7.8563 -2.5799 0.8857 -0.1168 0.4493
-0.0198 -7.8621 2.5565 -0.8757 0.1156 -0.4688
-3.8277 -4.7107 2.4435 -0.9065 0.1170 0.4056
4.8151 0.7881 -1.4063 0.5694 -0.0719 -0.8189
3.6849 -5.2058 0.4505 -0.2121 0.0778 -0.9741
-2.2623 -6.3539 1.0124 -0.9426 0.3324 0.0321
0.1708 7.4883 -1.0224 0.8585 -0.3041 0.4129
-4.2461 3.9299 -0.2399 0.0120 -0.0073 0.9999
1.1192 -3.8111 -5.0874 -0.3500 0.8450 -0.4044
-3.5101 0.9802 -4.1527 -0.2719 0.6492 0.7104
-2.6396 4.4800 3.7363 0.2627 -0.6372 0.7245
3.2694 -2.4651 -5.2992 0.0194 0.7003 -0.7136
0.7969 7.0706 -6.7779 0.8383 0.4554 0.2997
-3.7287 -4.5182 5.8742 -0.8529 -0.3533 0.3843
0.3828 3.0436 -8.4879 0.3295 0.9328 0.1456
0.9983 5.9972 1.9924 0.7929 -0.6543 0.1628
0.0012 -5.9971 -1.9930 -0.6914 0.6102 -0.3437
