#------------------------------------------------------------------------------
#$Date: 2024-12-17 04:36:07 +0200 (Tue, 17 Dec 2024) $
#$Revision: 296888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573472.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_1573472
loop_
_publ_author_name
'Panda, Subhra Jyoti'
'Khator, Kanha Ram'
'Deswal, Priyanka'
'Nayak, Shashwat'
'Pandey, Durgesh'
'Patel, Suraj K.'
'Agarwala, Suraj'
'Ghosh, Dibyajyoti'
'Senanayak, Satyaprasad P.'
'Purohit, Chandra Shekhar'
_publ_section_title
;
 Silver-Purine MOFs for High-Performance Multi-Terminal Neuromorphic
 Memory
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D4MH01425A
_journal_year                    2025
_chemical_formula_moiety         'C24 H21 Ag2 Cl3 N12, 2(F6 Sb)'
_chemical_formula_sum            'C24 H21 Ag2 Cl3 F12 N12 Sb2'
_chemical_formula_weight         1271.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.381(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2142(6)
_cell_length_b                   17.5601(5)
_cell_length_c                   13.5028(5)
_cell_measurement_reflns_used    17786
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.7890
_cell_measurement_theta_min      3.4970
_cell_volume                     3688.5(2)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.8341
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  53.00   0.50   15.00    --    7.32-117.00  24.00   92
  2  ω     51.00  77.00   0.50   15.00    --    7.32-161.00-126.00   52
  3  ω    -15.00  18.00   0.50   15.00    --    7.32 -99.00-180.00   66
  4  ω    -38.00   7.00   0.50   15.00    --    7.32 -37.00 -60.00   90
  5  ω    -29.00  20.00   0.50   15.00    --   -7.95  77.00 -90.00   98
  6  ω    -41.00  15.00   0.50   15.00    --   -7.95 -77.00 150.00  112
  7  ω    -32.00  15.00   0.50   15.00    --   -7.95 -77.00-120.00   94
  8  ω    -73.00 -47.00   0.50   15.00    --   -7.95 -19.00  30.00   52
  9  ω    -41.00   7.00   0.50   15.00    --   -7.95 -77.00  30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0423021000
_diffrn_orient_matrix_UB_12      -0.0150834000
_diffrn_orient_matrix_UB_13      -0.0150597000
_diffrn_orient_matrix_UB_21      0.0166996000
_diffrn_orient_matrix_UB_22      -0.0370239000
_diffrn_orient_matrix_UB_23      0.0141090000
_diffrn_orient_matrix_UB_31      -0.0033308000
_diffrn_orient_matrix_UB_32      0.0058159000
_diffrn_orient_matrix_UB_33      0.0506984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43825
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.790
_diffrn_reflns_theta_min         3.260
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_description       needle
_exptl_crystal_F_000             2416
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0373
_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)+(0.0290P)²+5.7919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7718
_reflns_number_total             10489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4mh01425a2.cif
_cod_data_source_block           sjp-db-as
_cod_database_code               1573472
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C92 H60 Ag16 Cl12 F48 N52 '
_chemical_oxdiff_usercomment     'COLOURLESS NEEDLES'
_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   0.617
_shelx_estimated_absorpt_t_min   0.486
_diffrn_oxdiff_digest_frames
;
019ae54807e4d4839d35c571e9c8a2fb9c0002566bb
;
_diffrn_oxdiff_digest_hkl
;
0125aad8e45b23c4038ff45efcb740cb351285
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C11B(0.725) H11B(0.725) C12B(0.71) H12E(0.71) H12F(0.71) C1(0.275)
 H1(0.275) C3(0.29) H3A(0.29) H3B(0.29)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10A(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C2B(H2B), C8(H8), C8A(H8A), C8B(H8B), C11(H11), C11A(H11A),
 C11B(H11B), C1(H1)
3.c X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C12A(H12C,H12D), C12B(H12E,H12F), C3(H3A,H3B)
;
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.604
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'
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 0.62202(2) 0.37207(2) 0.71306(2) 0.01740(7) Uani 1 1 d . . . . .
Ag2 Ag 0.71676(2) 0.38295(2) 0.93890(2) 0.01693(7) Uani 1 1 d . . . . .
Cl1 Cl 0.84410(9) 0.68284(7) 0.64948(8) 0.0371(3) Uani 1 1 d . . . . .
Cl1A Cl 0.25044(7) 0.41240(8) 0.83554(8) 0.0352(3) Uani 1 1 d . . . . .
Cl1B Cl 0.88129(7) 0.08036(5) 0.68379(7) 0.0220(2) Uani 1 1 d . . . . .
N1 N 0.7210(3) 0.58305(19) 0.5964(2) 0.0246(8) Uani 1 1 d . . . . .
N1A N 0.3475(2) 0.3957(2) 0.7123(3) 0.0246(7) Uani 1 1 d . . . . .
N1B N 0.7505(2) 0.17195(18) 0.6127(2) 0.0174(6) Uani 1 1 d . . . . .
N3 N 0.6852(2) 0.48622(18) 0.7020(2) 0.0190(7) Uani 1 1 d . . . . .
N3A N 0.5006(2) 0.38976(17) 0.7574(2) 0.0180(7) Uani 1 1 d . . . . .
N3B N 0.6972(2) 0.26694(17) 0.7060(2) 0.0161(6) Uani 1 1 d . . . . .
N7 N 0.8539(2) 0.58822(18) 0.8685(2) 0.0179(7) Uani 1 1 d . . . . .
N7A N 0.4530(2) 0.40655(18) 0.9944(2) 0.0186(7) Uani 1 1 d . . . . .
N7B N 0.8584(2) 0.17190(17) 0.8935(2) 0.0173(6) Uani 1 1 d . . . . .
N9 N 0.7715(2) 0.48799(17) 0.8811(2) 0.0163(6) Uani 1 1 d . . . . .
N9A N 0.5724(2) 0.39760(18) 0.9409(2) 0.0182(7) Uani 1 1 d . . . . .
N9B N 0.7656(2) 0.26833(18) 0.8896(2) 0.0173(7) Uani 1 1 d . . . . .
C2 C 0.6742(3) 0.5235(2) 0.6131(3) 0.0216(8) Uani 1 1 d . . . . .
H2 H 0.630017 0.506767 0.557262 0.026 Uiso 1 1 calc R U . . .
C2A C 0.4229(3) 0.3895(2) 0.6904(3) 0.0202(8) Uani 1 1 d . . . . .
H2A H 0.420587 0.384467 0.621052 0.024 Uiso 1 1 calc R U . . .
C2B C 0.6977(3) 0.2292(2) 0.6206(3) 0.0179(8) Uani 1 1 d . . . . .
H2B H 0.657300 0.244090 0.559981 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7470(3) 0.5148(2) 0.7813(3) 0.0165(7) Uani 1 1 d . . . . .
C4A C 0.5009(3) 0.3967(2) 0.8563(3) 0.0164(7) Uani 1 1 d . . . . .
C4B C 0.7535(2) 0.2407(2) 0.7917(3) 0.0142(7) Uani 1 1 d . . . . .
C5 C 0.7968(3) 0.5777(2) 0.7725(3) 0.0177(8) Uani 1 1 d . . . . .
C5A C 0.4257(3) 0.4031(2) 0.8870(3) 0.0177(8) Uani 1 1 d . . . . .
C5B C 0.8109(2) 0.1806(2) 0.7921(3) 0.0159(7) Uani 1 1 d . . . . .
C6 C 0.7820(3) 0.6099(2) 0.6743(3) 0.0230(9) Uani 1 1 d . . . . .
C6A C 0.3483(3) 0.4027(2) 0.8094(3) 0.0213(8) Uani 1 1 d . . . . .
C6B C 0.8091(2) 0.1485(2) 0.6982(3) 0.0164(7) Uani 1 1 d . . . . .
C8 C 0.8354(3) 0.5336(2) 0.9291(3) 0.0184(8) Uani 1 1 d . . . . .
H8 H 0.864955 0.528354 0.998632 0.022 Uiso 1 1 calc R U . . .
C8A C 0.5386(3) 0.4031(2) 1.0196(3) 0.0196(8) Uani 1 1 d . . . . .
H8A H 0.572492 0.404517 1.087825 0.024 Uiso 1 1 calc R U . . .
C8B C 0.8280(3) 0.2249(2) 0.9466(3) 0.0175(8) Uani 1 1 d . . . . .
H8B H 0.849234 0.230476 1.017780 0.021 Uiso 1 1 calc R U . . .
C10 C 0.9151(3) 0.6518(2) 0.9058(3) 0.0217(8) Uani 1 1 d . . . . .
H10A H 0.941643 0.666086 0.852524 0.026 Uiso 1 1 calc R U . . .
H10B H 0.960107 0.635572 0.966088 0.026 Uiso 1 1 calc R U . . .
C10A C 0.3999(3) 0.4069(2) 1.0658(3) 0.0189(8) Uani 1 1 d . . . . .
H10C H 0.355765 0.445556 1.043917 0.023 Uiso 1 1 calc R U . . .
H10D H 0.435554 0.420836 1.133962 0.023 Uiso 1 1 calc R U . . .
C10B C 0.9221(3) 0.1131(3) 0.9381(4) 0.0327(11) Uani 1 1 d . . . . .
H10E H 0.954(3) 0.131(2) 1.000(4) 0.026(12) Uiso 1 1 d . . . . .
H10F H 0.965(4) 0.109(3) 0.892(4) 0.048(16) Uiso 1 1 d . . . . .
C11 C 0.8686(3) 0.7188(2) 0.9329(3) 0.0248(9) Uani 1 1 d . . . . .
H11 H 0.843524 0.712503 0.986441 0.030 Uiso 1 1 calc R U . . .
C11A C 0.3577(3) 0.3322(2) 1.0729(3) 0.0221(8) Uani 1 1 d . . . . .
H11A H 0.323490 0.329682 1.117677 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8601(4) 0.7854(3) 0.8878(4) 0.0366(11) Uani 1 1 d . . . . .
H12A H 0.884136 0.794111 0.833869 0.044 Uiso 1 1 calc R U . . .
H12B H 0.830037 0.824005 0.909544 0.044 Uiso 1 1 calc R U . . .
C12A C 0.3640(3) 0.2701(3) 1.0225(4) 0.0327(10) Uani 1 1 d . . . . .
H12C H 0.397472 0.269706 0.976730 0.039 Uiso 1 1 calc R U . . .
H12D H 0.335095 0.226308 1.032298 0.039 Uiso 1 1 calc R U . . .
C11B C 0.8903(5) 0.0361(3) 0.9382(4) 0.0305(14) Uani 0.725 1 d . . P A 1
H11B H 0.929761 -0.003568 0.947309 0.037 Uiso 0.725 1 calc R U P A 1
C12B C 0.8115(5) 0.0193(4) 0.9266(6) 0.0380(17) Uani 0.71 1 d . . P A 1
H12E H 0.770555 0.057688 0.917310 0.046 Uiso 0.71 1 calc R U P A 1
H12F H 0.795077 -0.031423 0.927354 0.046 Uiso 0.71 1 calc R U P A 1
C1 C 0.8546(11) 0.0484(8) 0.9729(12) 0.019(3) Uiso 0.275 1 d . . P A -1
H1 H 0.825141 0.062811 1.019863 0.022 Uiso 0.275 1 calc R U P A -1
C3 C 0.8441(11) -0.0223(10) 0.9334(12) 0.030(3) Uiso 0.29 1 d . . P A -1
H3A H 0.873261 -0.037267 0.886399 0.036 Uiso 0.29 1 calc R U P A -1
H3B H 0.807564 -0.056316 0.952970 0.036 Uiso 0.29 1 calc R U P A -1
Sb1B Sb 0.96576(2) 0.37841(2) 0.77528(2) 0.01805(7) Uani 1 1 d . . . . .
F1B F 0.9847(2) 0.46582(17) 0.8586(2) 0.0485(8) Uani 1 1 d . . . B 2
F2B F 1.0006(2) 0.43074(19) 0.6744(2) 0.0528(9) Uani 1 1 d . . . C 2
F3B F 0.8518(2) 0.4039(2) 0.7137(3) 0.0607(10) Uani 1 1 d . . . D 2
F4B F 0.9338(2) 0.3264(2) 0.8782(2) 0.0622(11) Uani 1 1 d . . . E 2
F5BB F 1.07988(18) 0.35232(18) 0.8384(2) 0.0412(7) Uani 1 1 d . . . F 2
F6BB F 0.9487(2) 0.29105(16) 0.6924(2) 0.0475(8) Uani 1 1 d . . . G 2
Sb2 Sb 0.54488(2) 0.13390(2) 0.88345(2) 0.01856(7) Uani 1 1 d . . . . .
F7 F 0.5169(2) 0.14485(19) 1.00797(19) 0.0458(8) Uani 1 1 d . . . . .
F8 F 0.5567(2) 0.23903(15) 0.8764(3) 0.0550(9) Uani 1 1 d . . . . .
F9 F 0.42910(17) 0.14129(14) 0.80840(19) 0.0302(6) Uani 1 1 d . . . . .
F10 F 0.5333(2) 0.02932(15) 0.8923(2) 0.0498(8) Uani 1 1 d . . . . .
F11 F 0.66031(17) 0.12741(14) 0.9604(2) 0.0331(6) Uani 1 1 d . . . . .
F12 F 0.5774(2) 0.1210(2) 0.7618(2) 0.0567(10) 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 0.0033 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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Ag1 Ag2 84.26(8) . . ?
N3A Ag1 Ag2 87.48(8) . . ?
N3A Ag1 N3 109.99(11) . . ?
N3B Ag1 Ag2 88.11(8) . . ?
N3B Ag1 N3 117.73(12) . . ?
N3B Ag1 N3A 131.31(11) . . ?
N1B Ag2 Ag1 149.03(8) 4_566 . ?
N9 Ag2 Ag1 80.87(8) . . ?
N9 Ag2 N1B 129.99(11) . 4_566 ?
N9 Ag2 N9A 113.51(11) . . ?
N9 Ag2 N9B 113.91(11) . . ?
N9A Ag2 Ag1 78.13(8) . . ?
N9A Ag2 N1B 89.21(11) . 4_566 ?
N9B Ag2 Ag1 76.88(8) . . ?
N9B Ag2 N1B 86.08(10) . 4_566 ?
N9B Ag2 N9A 121.04(11) . . ?
C6 N1 C2 118.5(3) . . ?
C6A N1A C2A 118.4(4) . . ?
C2B N1B Ag2 113.2(2) . 4_565 ?
C6B N1B Ag2 128.1(2) . 4_565 ?
C6B N1B C2B 118.5(3) . . ?
C2 N3 Ag1 122.9(3) . . ?
C2 N3 C4 114.4(3) . . ?
C4 N3 Ag1 121.8(2) . . ?
C2A N3A Ag1 123.6(2) . . ?
C2A N3A C4A 114.7(3) . . ?
C4A N3A Ag1 121.6(3) . . ?
C2B N3B Ag1 125.9(3) . . ?
C2B N3B C4B 114.1(3) . . ?
C4B N3B Ag1 119.8(2) . . ?
C5 N7 C10 128.9(3) . . ?
C8 N7 C5 105.7(3) . . ?
C8 N7 C10 124.8(3) . . ?
C5A N7A C10A 127.9(3) . . ?
C8A N7A C5A 105.4(3) . . ?
C8A N7A C10A 126.5(3) . . ?
C5B N7B C10B 128.2(3) . . ?
C8B N7B C5B 105.5(3) . . ?
C8B N7B C10B 126.0(3) . . ?
C4 N9 Ag2 125.4(3) . . ?
C8 N9 Ag2 130.4(2) . . ?
C8 N9 C4 104.0(3) . . ?
C4A N9A Ag2 126.4(2) . . ?
C8A N9A Ag2 130.5(3) . . ?
C8A N9A C4A 103.0(3) . . ?
C4B N9B Ag2 127.9(2) . . ?
C8B N9B Ag2 126.7(2) . . ?
C8B N9B C4B 103.6(3) . . ?
N1 C2 H2 116.8 . . ?
N3 C2 N1 126.4(4) . . ?
N3 C2 H2 116.8 . . ?
N1A C2A H2A 116.7 . . ?
N3A C2A N1A 126.6(4) . . ?
N3A C2A H2A 116.7 . . ?
N1B C2B H2B 116.6 . . ?
N3B C2B N1B 126.9(4) . . ?
N3B C2B H2B 116.6 . . ?
N3 C4 N9 126.7(3) . . ?
N3 C4 C5 123.4(3) . . ?
N9 C4 C5 109.9(3) . . ?
N3A C4A N9A 126.4(4) . . ?
N3A C4A C5A 123.0(4) . . ?
N9A C4A C5A 110.6(3) . . ?
N3B C4B N9B 126.2(3) . . ?
N3B C4B C5B 123.5(3) . . ?
N9B C4B C5B 110.3(3) . . ?
N7 C5 C4 106.2(3) . . ?
N7 C5 C6 136.8(4) . . ?
C4 C5 C6 116.9(4) . . ?
N7A C5A C4A 105.4(3) . . ?
C6A C5A N7A 137.6(4) . . ?
C6A C5A C4A 117.0(3) . . ?
N7B C5B C4B 105.7(3) . . ?
N7B C5B C6B 136.8(4) . . ?
C6B C5B C4B 117.4(3) . . ?
N1 C6 Cl1 117.6(3) . . ?
N1 C6 C5 120.2(4) . . ?
C5 C6 Cl1 122.1(3) . . ?
N1A C6A Cl1A 117.5(3) . . ?
N1A C6A C5A 120.3(4) . . ?
C5A C6A Cl1A 122.1(3) . . ?
N1B C6B Cl1B 117.2(3) . . ?
N1B C6B C5B 119.5(3) . . ?
C5B C6B Cl1B 123.2(3) . . ?
N7 C8 H8 122.9 . . ?
N9 C8 N7 114.2(3) . . ?
N9 C8 H8 122.9 . . ?
N7A C8A H8A 122.2 . . ?
N9A C8A N7A 115.6(4) . . ?
N9A C8A H8A 122.2 . . ?
N7B C8B H8B 122.5 . . ?
N9B C8B N7B 114.9(3) . . ?
N9B C8B H8B 122.5 . . ?
N7 C10 H10A 109.7 . . ?
N7 C10 H10B 109.7 . . ?
N7 C10 C11 109.8(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N7A C10A H10C 108.8 . . ?
N7A C10A H10D 108.8 . . ?
N7A C10A C11A 113.8(3) . . ?
H10C C10A H10D 107.7 . . ?
C11A C10A H10C 108.8 . . ?
C11A C10A H10D 108.8 . . ?
N7B C10B H10E 107(3) . . ?
N7B C10B H10F 108(3) . . ?
N7B C10B C1 98.5(6) . . ?
H10E C10B H10F 105(4) . . ?
C11B C10B N7B 116.7(5) . . ?
C11B C10B H10E 116(3) . . ?
C11B C10B H10F 103(3) . . ?
C11B C10B C1 30.1(5) . . ?
C1 C10B H10E 103(3) . . ?
C1 C10B H10F 133(3) . . ?
C10 C11 H11 117.2 . . ?
C12 C11 C10 125.6(4) . . ?
C12 C11 H11 117.2 . . ?
C10A C11A H11A 116.7 . . ?
C12A C11A C10A 126.5(4) . . ?
C12A C11A H11A 116.7 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C11A C12A H12C 120.0 . . ?
C11A C12A H12D 120.0 . . ?
H12C C12A H12D 120.0 . . ?
C10B C11B H11B 118.0 . . ?
C12B C11B C10B 124.1(6) . . ?
C12B C11B H11B 118.0 . . ?
C1 C11B C10B 93.5(12) . . ?
C1 C11B H11B 130.7 . . ?
C1 C11B C12B 47.7(11) . . ?
C1 C11B C3 75.6(14) . . ?
C3 C11B C10B 165.1(10) . . ?
C3 C11B H11B 76.9 . . ?
C3 C11B C12B 41.0(8) . . ?
C11B C12B H12E 120.0 . . ?
C11B C12B H12F 120.0 . . ?
H12E C12B H12F 120.0 . . ?
C1 C12B C11B 42.8(10) . . ?
C1 C12B H12E 93.6 . . ?
C1 C12B H12F 132.1 . . ?
C3 C12B C11B 68.5(13) . . ?
C3 C12B H12E 171.4 . . ?
C3 C12B H12F 51.5 . . ?
C3 C12B C1 93.9(17) . . ?
C10B C1 H1 119.4 . . ?
C11B C1 C10B 56.5(10) . . ?
C11B C1 C12B 89.4(16) . . ?
C11B C1 H1 169.7 . . ?
C11B C1 C3 65.6(13) . . ?
C12B C1 C10B 125.5(14) . . ?
C12B C1 H1 100.0 . . ?
C12B C1 C3 41.4(10) . . ?
C3 C1 C10B 121.2(13) . . ?
C3 C1 H1 119.4 . . ?
C11B C3 C1 38.8(8) . . ?
C11B C3 H3A 81.7 . . ?
C11B C3 H3B 157.5 . . ?
C12B C3 C11B 70.4(12) . . ?
C12B C3 C1 44.6(11) . . ?
C12B C3 H3A 124.2 . . ?
C12B C3 H3B 98.6 . . ?
C1 C3 H3A 120.0 . . ?
C1 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
F2B Sb1B F1B 90.17(14) . . ?
F2B Sb1B F5BB 89.34(14) . . ?
F2B Sb1B F6BB 89.50(14) . . ?
F3B Sb1B F1B 92.59(15) . . ?
F3B Sb1B F2B 91.31(16) . . ?
F3B Sb1B F5BB 179.35(15) . . ?
F3B Sb1B F6BB 88.26(15) . . ?
F4B Sb1B F1B 89.22(15) . . ?
F4B Sb1B F2B 178.52(15) . . ?
F4B Sb1B F3B 90.07(17) . . ?
F4B Sb1B F5BB 89.28(15) . . ?
F4B Sb1B F6BB 91.09(15) . . ?
F5BB Sb1B F1B 87.34(14) . . ?
F5BB Sb1B F6BB 91.81(14) . . ?
F6BB Sb1B F1B 179.09(14) . . ?
F7 Sb2 F12 177.56(14) . . ?
F8 Sb2 F7 89.91(16) . . ?
F8 Sb2 F9 90.32(13) . . ?
F8 Sb2 F11 89.28(13) . . ?
F8 Sb2 F12 90.95(16) . . ?
F9 Sb2 F7 91.08(12) . . ?
F9 Sb2 F11 179.02(12) . . ?
F9 Sb2 F12 91.19(13) . . ?
F10 Sb2 F7 89.37(15) . . ?
F10 Sb2 F8 179.23(15) . . ?
F10 Sb2 F9 89.96(13) . . ?
F10 Sb2 F11 90.43(12) . . ?
F10 Sb2 F12 89.76(16) . . ?
F11 Sb2 F7 88.03(12) . . ?
F11 Sb2 F12 89.71(13) . . ?
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 Ag2 3.0088(4) . ?
Ag1 N3 2.275(3) . ?
Ag1 N3A 2.236(3) . ?
Ag1 N3B 2.229(3) . ?
Ag2 N1B 2.452(3) 4_566 ?
Ag2 N9 2.278(3) . ?
Ag2 N9A 2.363(3) . ?
Ag2 N9B 2.328(3) . ?
Cl1 C6 1.720(4) . ?
Cl1A C6A 1.728(4) . ?
Cl1B C6B 1.722(4) . ?
N1 C2 1.347(5) . ?
N1 C6 1.311(6) . ?
N1A C2A 1.342(5) . ?
N1A C6A 1.314(5) . ?
N1B C2B 1.344(5) . ?
N1B C6B 1.336(5) . ?
N3 C2 1.334(5) . ?
N3 C4 1.341(5) . ?
N3A C2A 1.327(5) . ?
N3A C4A 1.339(5) . ?
N3B C2B 1.332(5) . ?
N3B C4B 1.338(5) . ?
N7 C5 1.376(5) . ?
N7 C8 1.349(5) . ?
N7 C10 1.484(5) . ?
N7A C5A 1.392(5) . ?
N7A C8A 1.335(5) . ?
N7A C10A 1.463(5) . ?
N7B C5B 1.377(5) . ?
N7B C8B 1.349(5) . ?
N7B C10B 1.465(5) . ?
N9 C4 1.377(5) . ?
N9 C8 1.325(5) . ?
N9A C4A 1.379(5) . ?
N9A C8A 1.329(5) . ?
N9B C4B 1.370(5) . ?
N9B C8B 1.326(5) . ?
C2 H2 0.9300 . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C4 C5 1.392(5) . ?
C4A C5A 1.399(5) . ?
C4B C5B 1.406(5) . ?
C5 C6 1.399(5) . ?
C5A C6A 1.390(6) . ?
C5B C6B 1.381(5) . ?
C8 H8 0.9300 . ?
C8A H8A 0.9300 . ?
C8B H8B 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.498(6) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11A 1.495(6) . ?
C10B H10E 0.91(5) . ?
C10B H10F 1.05(6) . ?
C10B C11B 1.446(8) . ?
C10B C1 1.732(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.308(6) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.303(6) . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C12A H12C 0.9300 . ?
C12A H12D 0.9300 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.278(10) . ?
C11B C1 0.869(16) . ?
C11B C3 1.262(18) . ?
C12B H12E 0.9300 . ?
C12B H12F 0.9300 . ?
C12B C1 0.946(16) . ?
C12B C3 0.890(17) . ?
C1 H1 0.9300 . ?
C1 C3 1.34(2) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
Sb1B F1B 1.876(3) . ?
Sb1B F2B 1.859(3) . ?
Sb1B F3B 1.855(3) . ?
Sb1B F4B 1.855(3) . ?
Sb1B F5BB 1.863(3) . ?
Sb1B F6BB 1.873(3) . ?
Sb2 F7 1.871(2) . ?
Sb2 F8 1.861(3) . ?
Sb2 F9 1.869(3) . ?
Sb2 F10 1.853(3) . ?
Sb2 F11 1.870(3) . ?
Sb2 F12 1.874(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
_geom_hbond_publ_flag
C2 H2 F10 0.93 2.42 3.336(5) 168.9 4_565 yes
C2A H2A F7 0.93 2.53 3.296(5) 140.4 4_565 yes
C2B H2B F8 0.93 2.57 3.487(5) 168.1 4_565 yes
C2B H2B F11 0.93 2.63 3.263(4) 125.4 4_565 yes
C8 H8 F1B 0.93 2.65 3.465(5) 146.8 3_767 yes
C8A H8A F12 0.93 2.37 3.180(5) 145.3 4_566 yes
C8B H8B F6BB 0.93 2.48 3.356(5) 156.6 4_566 yes
C10 H10A Cl1 0.97 2.77 3.370(4) 120.9 . yes
C10 H10B F4B 0.97 2.40 3.259(5) 146.7 3_767 yes
C10A H10D F9 0.97 2.62 3.285(4) 125.6 4_566 yes
C10A H10D F12 0.97 2.56 3.351(5) 138.4 4_566 yes
C10B H10E F2B 0.91(5) 2.51(5) 3.178(5) 131(3) 4_566 yes
C10B H10F Cl1B 1.05(6) 2.80(6) 3.359(5) 113(4) . yes
C11 H11 Cl1 0.93 2.87 3.514(4) 127.8 4_576 yes
C11 H11 F5BB 0.93 2.60 3.216(5) 123.9 3_767 yes
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 N3 C2 N1 -166.6(3) . . . . ?
Ag1 N3 C4 N9 -10.6(5) . . . . ?
Ag1 N3 C4 C5 169.1(3) . . . . ?
Ag1 N3A C2A N1A 176.2(3) . . . . ?
Ag1 N3A C4A N9A 3.2(5) . . . . ?
Ag1 N3A C4A C5A -176.0(3) . . . . ?
Ag1 N3B C2B N1B 170.6(3) . . . . ?
Ag1 N3B C4B N9B 6.4(5) . . . . ?
Ag1 N3B C4B C5B -172.0(3) . . . . ?
Ag2 N1B C2B N3B 176.0(3) 4_565 . . . ?
Ag2 N1B C6B Cl1B 10.3(5) 4_565 . . . ?
Ag2 N1B C6B C5B -171.3(3) 4_565 . . . ?
Ag2 N9 C4 N3 2.7(5) . . . . ?
Ag2 N9 C4 C5 -177.0(2) . . . . ?
Ag2 N9 C8 N7 176.1(2) . . . . ?
Ag2 N9A C4A N3A -2.3(5) . . . . ?
Ag2 N9A C4A C5A 177.0(2) . . . . ?
Ag2 N9A C8A N7A -176.2(3) . . . . ?
Ag2 N9B C4B N3B -14.2(5) . . . . ?
Ag2 N9B C4B C5B 164.5(2) . . . . ?
Ag2 N9B C8B N7B -164.5(2) . . . . ?
N3 C4 C5 N7 -178.5(3) . . . . ?
N3 C4 C5 C6 -2.1(6) . . . . ?
N3A C4A C5A N7A 178.1(3) . . . . ?
N3A C4A C5A C6A -0.4(6) . . . . ?
N3B C4B C5B N7B 178.9(3) . . . . ?
N3B C4B C5B C6B 1.2(5) . . . . ?
N7 C5 C6 Cl1 0.1(7) . . . . ?
N7 C5 C6 N1 177.8(4) . . . . ?
N7 C10 C11 C12 -116.8(5) . . . . ?
N7A C5A C6A Cl1A 3.6(7) . . . . ?
N7A C5A C6A N1A -177.3(4) . . . . ?
N7A C10A C11A C12A -0.3(6) . . . . ?
N7B C5B C6B Cl1B -2.6(7) . . . . ?
N7B C5B C6B N1B 179.1(4) . . . . ?
N7B C10B C11B C12B -18.0(9) . . . . ?
N7B C10B C11B C1 -57.4(12) . . . . ?
N7B C10B C11B C3 -15(4) . . . . ?
N7B C10B C1 C11B 130.4(10) . . . . ?
N7B C10B C1 C12B 69.6(18) . . . . ?
N7B C10B C1 C3 119.4(14) . . . . ?
N9 C4 C5 N7 1.2(4) . . . . ?
N9 C4 C5 C6 177.6(3) . . . . ?
N9A C4A C5A N7A -1.2(4) . . . . ?
N9A C4A C5A C6A -179.7(3) . . . . ?
N9B C4B C5B N7B 0.2(4) . . . . ?
N9B C4B C5B C6B -177.4(3) . . . . ?
C2 N1 C6 Cl1 176.9(3) . . . . ?
C2 N1 C6 C5 -0.9(6) . . . . ?
C2 N3 C4 N9 179.7(4) . . . . ?
C2 N3 C4 C5 -0.7(5) . . . . ?
C2A N1A C6A Cl1A 178.8(3) . . . . ?
C2A N1A C6A C5A -0.4(6) . . . . ?
C2A N3A C4A N9A 179.2(3) . . . . ?
C2A N3A C4A C5A 0.0(5) . . . . ?
C2B N1B C6B Cl1B -174.9(3) . . . . ?
C2B N1B C6B C5B 3.4(5) . . . . ?
C2B N3B C4B N9B -179.2(3) . . . . ?
C2B N3B C4B C5B 2.3(5) . . . . ?
C4 N3 C2 N1 3.0(6) . . . . ?
C4 N9 C8 N7 0.5(4) . . . . ?
C4 C5 C6 Cl1 -174.8(3) . . . . ?
C4 C5 C6 N1 2.9(6) . . . . ?
C4A N3A C2A N1A 0.3(6) . . . . ?
C4A N9A C8A N7A -0.6(4) . . . . ?
C4A C5A C6A Cl1A -178.5(3) . . . . ?
C4A C5A C6A N1A 0.6(6) . . . . ?
C4B N3B C2B N1B -3.3(5) . . . . ?
C4B N9B C8B N7B 0.9(4) . . . . ?
C4B C5B C6B Cl1B 174.1(3) . . . . ?
C4B C5B C6B N1B -4.2(5) . . . . ?
C5 N7 C8 N9 0.3(4) . . . . ?
C5 N7 C10 C11 79.9(5) . . . . ?
C5A N7A C8A N9A -0.1(5) . . . . ?
C5A N7A C10A C11A 71.0(5) . . . . ?
C5B N7B C8B N9B -0.8(4) . . . . ?
C5B N7B C10B C11B -67.1(6) . . . . ?
C5B N7B C10B C1 -92.3(7) . . . . ?
C6 N1 C2 N3 -2.2(6) . . . . ?
C6A N1A C2A N3A -0.1(6) . . . . ?
C6B N1B C2B N3B 0.5(6) . . . . ?
C8 N7 C5 C4 -0.9(4) . . . . ?
C8 N7 C5 C6 -176.2(5) . . . . ?
C8 N7 C10 C11 -90.3(4) . . . . ?
C8 N9 C4 N3 178.7(4) . . . . ?
C8 N9 C4 C5 -1.0(4) . . . . ?
C8A N7A C5A C4A 0.8(4) . . . . ?
C8A N7A C5A C6A 178.8(5) . . . . ?
C8A N7A C10A C11A -103.1(4) . . . . ?
C8A N9A C4A N3A -178.2(4) . . . . ?
C8A N9A C4A C5A 1.1(4) . . . . ?
C8B N7B C5B C4B 0.3(4) . . . . ?
C8B N7B C5B C6B 177.3(4) . . . . ?
C8B N7B C10B C11B 105.7(5) . . . . ?
C8B N7B C10B C1 80.5(7) . . . . ?
C8B N9B C4B N3B -179.3(4) . . . . ?
C8B N9B C4B C5B -0.7(4) . . . . ?
C10 N7 C5 C4 -172.5(4) . . . . ?
C10 N7 C5 C6 12.2(7) . . . . ?
C10 N7 C8 N9 172.4(3) . . . . ?
C10A N7A C5A C4A -174.2(3) . . . . ?
C10A N7A C5A C6A 3.8(7) . . . . ?
C10A N7A C8A N9A 175.0(3) . . . . ?
C10B N7B C5B C4B 174.3(4) . . . . ?
C10B N7B C5B C6B -8.8(7) . . . . ?
C10B N7B C8B N9B -174.9(4) . . . . ?
C10B C11B C12B C1 -59.0(15) . . . . ?
C10B C11B C12B C3 178.8(13) . . . . ?
C10B C11B C1 C12B 134.6(10) . . . . ?
C10B C11B C1 C3 169.6(9) . . . . ?
C10B C11B C3 C12B -4(4) . . . . ?
C10B C11B C3 C1 -44(4) . . . . ?
C10B C1 C3 C11B 10.1(9) . . . . ?
C10B C1 C3 C12B -109.8(17) . . . . ?
C11B C10B C1 C12B -60.9(16) . . . . ?
C11B C10B C1 C3 -11.0(10) . . . . ?
C11B C12B C1 C10B 46.7(12) . . . . ?
C11B C12B C1 C3 -52.1(16) . . . . ?
C11B C12B C3 C1 35.2(11) . . . . ?
C11B C1 C3 C12B -119.9(18) . . . . ?
C12B C11B C1 C10B -134.6(10) . . . . ?
C12B C11B C1 C3 35.0(11) . . . . ?
C12B C11B C3 C1 -40.3(14) . . . . ?
C12B C1 C3 C11B 119.9(18) . . . . ?
C1 C10B C11B C12B 39.5(11) . . . . ?
C1 C10B C11B C3 43(3) . . . . ?
C1 C11B C12B C3 -122.2(19) . . . . ?
C1 C11B C3 C12B 40.3(14) . . . . ?
C1 C12B C3 C11B -35.2(11) . . . . ?
C3 C11B C12B C1 122.2(19) . . . . ?
C3 C11B C1 C10B -169.6(9) . . . . ?
C3 C11B C1 C12B -35.0(11) . . . . ?
C3 C12B C1 C10B 98.8(18) . . . . ?
C3 C12B C1 C11B 52.1(16) . . . . ?
