#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:41:39 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/71/1567111.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_1567111
loop_
_publ_author_name
'Li, Cui-Cui'
'Zhang, Siqi'
'Tang, Jian'
'Jian, Ruijun'
'Xia, Yu'
'Zhao, Liang'
_publ_section_title
;
 Pyridine dicarbanion-bonded Ag₁₃ organometallic nanoclusters:
 synthesis and on-surface oxidative coupling reaction.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              8095
_journal_page_last               8103
_journal_paper_doi               10.1039/d2sc00989g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C59 H55 Ag5 N17, 3(C F3 O3 S)'
_chemical_formula_sum            'C62 H55 Ag5 F9 N17 O9 S3'
_chemical_formula_weight         1988.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.9700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.1353(5)
_cell_length_b                   21.9159(4)
_cell_length_c                   25.6721(3)
_cell_measurement_reflns_used    17073
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.3320
_cell_measurement_theta_min      4.2140
_cell_volume                     16443.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  26.00   1.00    6.00    --  -40.81  38.00  90.00   90
  2  ω    -65.00  29.00   1.00    6.00    --  -40.81  38.00-150.00   94
  3  ω     13.00  58.00   1.00    6.00    --   40.81 -99.00 -60.00   45
  4  ω     25.00 124.00   1.00   30.00    --  100.91 -77.00-120.00   99
  5  ω     69.00 120.00   1.00   30.00    --  100.91  77.00  90.00   51
  6  ω     92.00 173.00   1.00   30.00    --  100.91  45.00  60.00   81
  7  ω     79.00 170.00   1.00   30.00    --  100.91  61.00   0.00   91
  8  ω    152.00 177.00   1.00   30.00    --  100.91  77.00  90.00   25
  9  ω     78.00 137.00   1.00   30.00    --  100.91  61.00 -60.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0559444000
_diffrn_orient_matrix_UB_12      -0.0235653000
_diffrn_orient_matrix_UB_13      -0.0098020000
_diffrn_orient_matrix_UB_21      -0.0217786000
_diffrn_orient_matrix_UB_22      0.0624557000
_diffrn_orient_matrix_UB_23      0.0138908000
_diffrn_orient_matrix_UB_31      0.0023800000
_diffrn_orient_matrix_UB_32      0.0220714000
_diffrn_orient_matrix_UB_33      -0.0498633000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31666
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.438
_diffrn_reflns_theta_min         3.971
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             7856
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         15519
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0969P)²+84.9287P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14304
_reflns_number_total             15519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00989g2.cif
_cod_data_source_block           y_sq
_cod_depositor_comments
'Adding full bibliography for 1567108--1567115.cif.'
_cod_database_code               1567111
_shelxl_version_number           2013-2
_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   0.412
_shelx_estimated_absorpt_t_min   0.159
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10
 1.4 with sigma of 0.02
 C10-C5
 1.4 with sigma of 0.02
 C9-C17
 1.4 with sigma of 0.02
 C17-C6
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C9, C5, C17, C6, C10, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C136
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C17 \\sim C9 \\sim C10 \\sim C5: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(S7A)=1-FVAR(1)
 Sof(S7)=FVAR(1)
 Sof(F5A)=1-FVAR(2)
 Sof(F5)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C36(H36), C38(H38), C56(H56), C57(H57), C63(H63), C64(H64),
 C70(H70), C72(H72), C75(H75), C86(H86), C89(H89), C93(H93), C125(H125), C1(H1),
  C145(H145), C4AA(H4AA), C6AA(H6AA), C7AA(H7AA), C13(H13), C5AA(H5AA),
 C2AA(H2AA), C20(H20), C5BA(H5BA), C8BA(H8BA), C7BA(H7BA), C5(H5), C6(H6),
 C9(H9), C10(H10), C17(H17)
6.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C68(H68A,H68B,H68C), C127(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C24(H24A,H24B,H24C), C9AA(H9AA,H9AB,H9AC), C8(H8A,H8B,H8C), C18(H18A,
 H18B,H18C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.070
_oxdiff_exptl_absorpt_empirical_full_min 0.719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.18612(2) 0.76125(2) 0.25320(2) 0.04433(12) Uani 1 1 d . . . . .
Ag2 Ag 0.06369(2) 0.83696(2) 0.11083(2) 0.04325(11) Uani 1 1 d . . . . .
Ag3 Ag 0.19276(2) 0.91053(2) 0.23804(2) 0.05127(13) Uani 1 1 d . . . . .
Ag4 Ag 0.16689(2) 0.89405(2) 0.11343(2) 0.04897(12) Uani 1 1 d . . . . .
Ag5 Ag 0.15723(2) 0.75137(2) 0.12432(2) 0.05075(13) Uani 1 1 d . . . . .
S7 S -0.06132(14) 0.8310(2) 0.0347(2) 0.0376(16) Uani 0.72(4) 1 d . . P A 1
S2 S 0.22955(7) 1.05692(9) 0.21660(12) 0.0789(6) Uani 1 1 d . . . . .
C3 C 0.2089(2) 0.9186(3) 0.3645(3) 0.0486(13) Uani 1 1 d . . . . .
N3 N 0.06849(16) 0.7396(2) 0.1213(2) 0.0426(10) Uani 1 1 d . . . . .
N4 N 0.07762(14) 0.93218(19) 0.1121(2) 0.0375(9) Uani 1 1 d . . . . .
N5 N 0.11665(16) 0.9236(2) 0.0085(2) 0.0439(10) Uani 1 1 d . . . . .
N6 N 0.03838(18) 0.7404(2) 0.0078(2) 0.0513(11) Uani 1 1 d . . . . .
N8 N 0.16896(16) 0.7314(2) 0.3154(2) 0.0441(10) Uani 1 1 d . . . . .
N9 N 0.25178(15) 0.8125(2) 0.3866(2) 0.0467(11) Uani 1 1 d . . . . .
N10 N 0.09198(15) 0.9348(2) 0.2156(2) 0.0410(9) Uani 1 1 d . . . . .
C11 C 0.22414(18) 0.8525(3) 0.2078(3) 0.0403(11) Uani 1 1 d . . . . .
C12 C 0.1226(2) 0.7328(3) -0.0129(3) 0.0537(14) Uani 1 1 d . . . . .
C14 C 0.22045(17) 0.7889(3) 0.2148(2) 0.0401(11) Uani 1 1 d . . . . .
C15 C 0.3041(2) 0.8384(3) 0.2611(3) 0.0518(14) Uani 1 1 d . . . . .
N17 N 0.17146(15) 0.9246(2) 0.2997(2) 0.0407(9) Uani 1 1 d . . . . .
O19 O -0.10124(14) 0.8469(2) -0.0317(2) 0.0596(11) Uani 1 1 d . . . . .
O20 O -0.05362(19) 0.7683(3) 0.0504(3) 0.0742(14) Uani 1 1 d . . . . .
F21 F -0.11147(14) 0.8325(2) 0.0712(2) 0.0797(13) Uani 1 1 d . . . . .
O22 O 0.2242(2) 1.0231(3) 0.2565(3) 0.097(2) Uani 1 1 d . . . B 1
N23 N 0.05378(15) 0.9236(2) 0.0033(2) 0.0430(10) Uani 1 1 d . . . . .
N26 N 0.10271(17) 0.7333(2) 0.0157(2) 0.0501(11) Uani 1 1 d . . . . .
F27 F -0.04075(14) 0.8494(3) 0.1532(2) 0.0901(16) Uani 1 1 d . . . . .
N30 N 0.25072(17) 0.9176(3) 0.3757(3) 0.0541(12) Uani 1 1 d . . . . .
C31 C 0.13017(18) 0.9297(3) 0.2838(3) 0.0422(11) Uani 1 1 d . . . . .
F32 F 0.2997(2) 1.1049(4) 0.2374(4) 0.140(3) Uani 1 1 d . . . . .
C33 C 0.2657(2) 0.8752(3) 0.2298(3) 0.0488(13) Uani 1 1 d . . . . .
H33 H 0.2679 0.9163 0.2234 0.059 Uiso 1 1 calc R . . . .
C35 C 0.27286(19) 0.7593(3) 0.4026(3) 0.0472(13) Uani 1 1 d . . . . .
C36 C 0.0425(2) 0.9272(3) -0.1025(3) 0.0553(15) Uani 1 1 d . . . . .
H36 H 0.0108 0.9268 -0.1301 0.066 Uiso 1 1 calc R . . . .
C37 C 0.07138(19) 0.9258(2) -0.0301(3) 0.0438(12) Uani 1 1 d . . . . .
C38 C 0.09550(19) 1.0146(3) 0.0729(3) 0.0460(12) Uani 1 1 d . . . . .
H38 H 0.0945 1.0316 0.0389 0.055 Uiso 1 1 calc R . . . .
C40 C 0.0610(2) 0.7072(3) 0.0702(3) 0.0486(13) Uani 1 1 d . . . . .
O48 O -0.02095(14) 0.8654(3) 0.0604(2) 0.0632(12) Uani 1 1 d . . . . .
C49 C 0.07680(17) 0.9576(2) 0.0642(3) 0.0393(11) Uani 1 1 d . . . . .
C51 C 0.08654(18) 0.7119(3) 0.1805(3) 0.0437(12) Uani 1 1 d . . . . .
C54 C 0.04788(19) 0.9457(3) 0.1983(3) 0.0504(13) Uani 1 1 d . . . . .
H54A H 0.0397 0.9110 0.2112 0.076 Uiso 1 1 calc GR . . . .
H54B H 0.0250 0.9522 0.1502 0.076 Uiso 1 1 calc GR . . . .
H54C H 0.0499 0.9812 0.2221 0.076 Uiso 1 1 calc GR . . . .
C55 C 0.12770(19) 0.7356(3) 0.2987(3) 0.0436(12) Uani 1 1 d . . . . .
C56 C 0.1161(2) 1.0200(3) 0.1821(3) 0.0485(13) Uani 1 1 d . . . . .
H56 H 0.1294 1.0404 0.2227 0.058 Uiso 1 1 calc R . . . .
C57 C 0.1263(2) 0.9270(3) 0.3336(3) 0.0535(14) Uani 1 1 d . . . . .
H57 H 0.0979 0.9304 0.3224 0.064 Uiso 1 1 calc R . . . .
N58 N 0.29991(16) 0.7791(2) 0.2683(2) 0.0466(10) Uani 1 1 d . . . . .
N59 N 0.24716(17) 0.7087(3) 0.3930(3) 0.0555(12) Uani 1 1 d . . . . .
C60 C 0.0566(2) 0.7414(3) -0.0238(3) 0.0489(13) Uani 1 1 d . . . . .
F61 F 0.3020(3) 1.1069(4) 0.3224(4) 0.150(3) Uani 1 1 d . . . . .
F62 F -0.0830(2) 0.9206(2) 0.0766(3) 0.0969(15) Uani 1 1 d . . . . .
C63 C 0.1216(2) 0.7280(4) 0.3455(3) 0.0615(17) Uani 1 1 d . . . . .
H63 H 0.0928 0.7318 0.3330 0.074 Uiso 1 1 calc R . . . .
C64 C 0.3405(2) 0.8056(4) 0.4357(3) 0.0661(19) Uani 1 1 d . . . . .
H64 H 0.3705 0.8035 0.4523 0.079 Uiso 1 1 calc R . . . .
C66 C 0.2749(2) 0.8633(3) 0.3962(3) 0.0536(15) Uani 1 1 d . . . . .
C67 C 0.2053(2) 0.7170(3) 0.3793(3) 0.0523(14) Uani 1 1 d . . . . .
C68 C 0.0034(2) 0.9216(3) -0.0381(3) 0.0532(14) Uani 1 1 d . . . . .
H68A H -0.0097 0.9588 -0.0635 0.080 Uiso 1 1 calc GR . . . .
H68B H -0.0038 0.9171 -0.0087 0.080 Uiso 1 1 calc GR . . . .
H68C H -0.0088 0.8877 -0.0689 0.080 Uiso 1 1 calc GR . . . .
C69 C -0.0743(2) 0.8605(4) 0.0864(4) 0.0640(17) Uani 1 1 d . . . . .
C70 C 0.2075(2) 0.9154(4) 0.4170(3) 0.0601(16) Uani 1 1 d . . . . .
H70 H 0.2342 0.9109 0.4619 0.072 Uiso 1 1 calc R . . . .
C72 C 0.1155(2) 1.0456(3) 0.1326(3) 0.0516(13) Uani 1 1 d . . . . .
H72 H 0.1286 1.0837 0.1395 0.062 Uiso 1 1 calc R . . . .
C75 C 0.2014(2) 0.7071(4) 0.4290(3) 0.0650(18) Uani 1 1 d . . . . .
H75 H 0.2266 0.6956 0.4728 0.078 Uiso 1 1 calc R . . . .
C82 C 0.09653(17) 0.9632(2) 0.1703(3) 0.0391(11) Uani 1 1 d . . . . .
O84 O 0.2219(3) 1.0203(3) 0.1607(3) 0.101(2) Uani 1 1 d . . . C 1
C86 C 0.0972(3) 0.7432(4) -0.0819(4) 0.0692(19) Uani 1 1 d . . . . .
H86 H 0.1112 0.7424 -0.1011 0.083 Uiso 1 1 calc R . . . .
C89 C 0.2605(2) 0.7545(3) 0.2468(3) 0.0448(12) Uani 1 1 d . . . . .
H89 H 0.2596 0.7130 0.2533 0.054 Uiso 1 1 calc R . . . .
C93 C 0.1591(3) 0.7148(4) 0.4113(4) 0.072(2) Uani 1 1 d . . . . .
H93 H 0.1560 0.7111 0.4442 0.087 Uiso 1 1 calc R . . . .
O101 O 0.2099(2) 1.1152(3) 0.1916(4) 0.098(2) Uani 1 1 d . . . D 1
F103 F 0.3143(2) 1.0230(3) 0.2996(5) 0.155(3) Uani 1 1 d . . . . .
C125 C 0.0302(2) 0.7541(3) -0.0930(3) 0.0616(17) Uani 1 1 d . . . . .
H125 H -0.0009 0.7618 -0.1195 0.074 Uiso 1 1 calc R . . . .
C127 C 0.2701(3) 0.6494(4) 0.4231(5) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.2913 0.6528 0.4718 0.114 Uiso 1 1 calc GR . . . .
H12B H 0.2863 0.6380 0.4075 0.114 Uiso 1 1 calc GR . . . .
H12C H 0.2477 0.6188 0.4097 0.114 Uiso 1 1 calc GR . . . .
C136 C 0.2857(5) 1.0706(4) 0.2732(5) 0.169(9) Uani 1 1 d . U . . .
C1 C 0.0511(3) 0.7549(4) -0.1215(4) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.0339 0.7633 -0.1676 0.087 Uiso 1 1 calc R . . . .
C145 C 0.3200(2) 0.8615(4) 0.4215(3) 0.0619(17) Uani 1 1 d . . . . .
H145 H 0.3357 0.8972 0.4285 0.074 Uiso 1 1 calc R . . . .
S16 S 0.08106(5) 0.15235(8) 0.24551(7) 0.0541(3) Uani 1 1 d . . . . .
O44 O 0.07400(18) 0.1601(3) 0.1835(2) 0.0711(14) Uani 1 1 d . . . . .
O94 O 0.0595(3) 0.1963(4) 0.2577(3) 0.124(3) Uani 1 1 d . . . . .
O126 O 0.0749(3) 0.0922(3) 0.2565(3) 0.095(2) Uani 1 1 d . . . . .
N3AA N 0.09094(17) 0.7487(2) 0.2296(2) 0.0477(11) Uani 1 1 d . . . . .
N1BA N 0.18096(17) 0.8222(3) 0.0299(2) 0.0498(11) Uani 1 1 d . . . . .
N2BA N 0.18487(19) 0.9260(3) 0.0261(3) 0.0574(12) Uani 1 1 d . . . . .
N8AA N 0.1698(2) 0.7202(3) 0.0323(3) 0.0612(13) Uani 1 1 d . . . . .
C7 C 0.2061(2) 0.8699(3) 0.0397(3) 0.0510(14) Uani 1 1 d . . . . .
C0BA C 0.1984(2) 0.7668(3) 0.0422(3) 0.0539(14) Uani 1 1 d . . . . .
C4AA C 0.0991(2) 0.6510(3) 0.1910(3) 0.0584(16) Uani 1 1 d . . . . .
H4AA H 0.1118 0.6321 0.2321 0.070 Uiso 1 1 calc R . . . .
C6AA C 0.0643(3) 0.9293(4) -0.1293(3) 0.0636(17) Uani 1 1 d . . . . .
H6AA H 0.0467 0.9295 -0.1762 0.076 Uiso 1 1 calc R . . . .
C7AA C 0.1114(3) 0.9312(4) -0.0888(3) 0.0651(18) Uani 1 1 d . . . . .
H7AA H 0.1256 0.9353 -0.1076 0.078 Uiso 1 1 calc R . . . .
C13 C 0.2504(2) 0.8633(4) 0.0627(4) 0.0661(18) Uani 1 1 d . . . . .
H13 H 0.2674 0.8971 0.0686 0.079 Uiso 1 1 calc R . . . .
C5AA C 0.0923(3) 0.6186(3) 0.1381(4) 0.071(2) Uani 1 1 d . . . . .
H5AA H 0.1012 0.5780 0.1442 0.086 Uiso 1 1 calc R . . . .
C2AA C 0.3177(2) 0.7527(4) 0.4261(3) 0.0601(17) Uani 1 1 d . . . . .
H2AA H 0.3312 0.7145 0.4346 0.072 Uiso 1 1 calc R . . . .
C19 C 0.0489(2) 0.7700(4) 0.2134(4) 0.0651(18) Uani 1 1 d . . . . .
H19A H 0.0287 0.7856 0.1679 0.098 Uiso 1 1 calc GR . . . .
H19B H 0.0557 0.8017 0.2446 0.098 Uiso 1 1 calc GR . . . .
H19C H 0.0343 0.7367 0.2172 0.098 Uiso 1 1 calc GR . . . .
C20 C 0.0722(3) 0.6474(3) 0.0769(4) 0.0640(17) Uani 1 1 d . . . . .
H20 H 0.0665 0.6261 0.0409 0.077 Uiso 1 1 calc R . . . .
C24 C 0.2090(3) 0.9815(4) 0.0329(5) 0.082(2) Uani 1 1 d . . . . .
H24A H 0.2397 0.9807 0.0754 0.123 Uiso 1 1 calc GR . . . .
H24B H 0.1933 1.0166 0.0316 0.123 Uiso 1 1 calc GR . . . .
H24C H 0.2096 0.9837 -0.0038 0.123 Uiso 1 1 calc GR . . . .
C9AA C 0.1833(4) 0.6562(4) 0.0399(6) 0.097(3) Uani 1 1 d . . . . .
H9AA H 0.1678 0.6323 0.0511 0.145 Uiso 1 1 calc GR . . . .
H9AB H 0.2157 0.6525 0.0755 0.145 Uiso 1 1 calc GR . . . .
H9AC H 0.1751 0.6417 -0.0020 0.145 Uiso 1 1 calc GR . . . .
C6BA C 0.1364(2) 0.9270(3) -0.0199(3) 0.0515(13) Uani 1 1 d . . . . .
C5BA C 0.1655(2) 0.9191(4) 0.4006(3) 0.0645(18) Uani 1 1 d . . . . .
H5BA H 0.1633 0.9164 0.4346 0.077 Uiso 1 1 calc R . . . .
C8BA C 0.2426(3) 0.7555(4) 0.0660(4) 0.0699(19) Uani 1 1 d . . . . .
H8BA H 0.2542 0.7161 0.0745 0.084 Uiso 1 1 calc R . . . .
C8 C 0.2762(3) 0.9756(4) 0.4029(4) 0.074(2) Uani 1 1 d . . . . .
H8A H 0.2972 0.9742 0.4516 0.110 Uiso 1 1 calc GR . . . .
H8B H 0.2551 1.0087 0.3876 0.110 Uiso 1 1 calc GR . . . .
H8C H 0.2929 0.9817 0.3870 0.110 Uiso 1 1 calc GR . . . .
C7BA C 0.2680(3) 0.8060(5) 0.0764(4) 0.078(2) Uani 1 1 d . . . . .
H7BA H 0.2978 0.8007 0.0930 0.093 Uiso 1 1 calc R . . . .
C18 C -0.0111(2) 0.7460(3) -0.0334(3) 0.0620(16) Uani 1 1 d . . . . .
H18A H -0.0259 0.7118 -0.0638 0.093 Uiso 1 1 calc GR . . . .
H18B H -0.0213 0.7831 -0.0593 0.093 Uiso 1 1 calc GR . . . .
H18C H -0.0187 0.7466 -0.0043 0.093 Uiso 1 1 calc GR . . . .
C4 C 0.3484(5) 0.8592(7) 0.2852(11) 0.164(3) Uani 1 1 d . U . . .
C5 C 0.3746(5) 0.8264(8) 0.2751(11) 0.174(4) Uani 1 1 d D U . . .
H5 H 0.3632 0.7885 0.2543 0.209 Uiso 1 1 calc R . . . .
C6 C 0.3708(5) 0.9068(8) 0.3256(12) 0.186(4) Uani 1 1 d D U . . .
H6 H 0.3571 0.9290 0.3392 0.223 Uiso 1 1 calc R . . . .
S7A S -0.0621(8) 0.852(3) 0.0417(10) 0.097(8) Uani 0.28(4) 1 d . . P A 2
C9 C 0.4413(6) 0.8959(8) 0.3333(10) 0.187(4) Uani 1 1 d D U . . .
H9 H 0.4694 0.9087 0.3470 0.225 Uiso 1 1 calc R . . . .
C10 C 0.4169(5) 0.8441(7) 0.2929(11) 0.175(4) Uani 1 1 d D U . . .
H10 H 0.4289 0.8207 0.2774 0.210 Uiso 1 1 calc R . . . .
C17 C 0.4158(5) 0.9262(8) 0.3501(11) 0.188(4) Uani 1 1 d D U . . .
H17 H 0.4290 0.9602 0.3783 0.226 Uiso 1 1 calc R . . . .
F3 F 0.15451(18) 0.1702(3) 0.3721(2) 0.0972(17) Uani 1 1 d . . . . .
F5 F 0.1666(2) 0.1515(7) 0.3023(4) 0.136(6) Uani 0.751(16) 1 d . . P E 1
C16 C 0.1422(4) 0.1631(8) 0.3117(5) 0.135(6) Uani 1 1 d . . . . .
F4 F 0.1490(5) 0.2245(8) 0.2989(5) 0.265(10) Uani 1 1 d . . . . .
F5A F 0.1600(5) 0.0944(7) 0.3237(6) 0.063(7) Uani 0.249(16) 1 d . . P E 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_
_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
Ag5 Ag1 Ag3 86.458(15) . . ?
N8 Ag1 Ag3 117.56(13) . . ?
N8 Ag1 Ag5 141.55(13) . . ?
C14 Ag1 Ag3 63.80(15) . . ?
C14 Ag1 Ag5 50.66(13) . . ?
C14 Ag1 N8 165.78(18) . . ?
N3 Ag2 N4 164.70(17) . . ?
Ag4 Ag3 Ag1 90.554(17) . . ?
C11 Ag3 Ag1 64.65(15) . . ?
C11 Ag3 Ag4 51.13(13) . . ?
C11 Ag3 N17 149.71(18) . . ?
N17 Ag3 Ag1 87.84(12) . . ?
N17 Ag3 Ag4 147.42(12) . . ?
Ag3 Ag4 Ag5 90.125(17) . . ?
N5 Ag4 Ag3 142.16(12) . . ?
N5 Ag4 Ag5 110.05(13) . . ?
C11 Ag4 Ag3 52.45(14) . . ?
C11 Ag4 Ag5 65.02(15) . . ?
C11 Ag4 N5 165.33(19) . . ?
Ag1 Ag5 Ag4 92.809(16) . . ?
C14 Ag5 Ag1 50.87(14) . . ?
C14 Ag5 Ag4 66.98(14) . . ?
C14 Ag5 N26 157.7(2) . . ?
N26 Ag5 Ag1 150.05(15) . . ?
N26 Ag5 Ag4 97.73(13) . . ?
O19 S7 O48 115.4(4) . . ?
O19 S7 C69 101.9(4) . . ?
O20 S7 O19 116.8(5) . . ?
O20 S7 O48 114.5(4) . . ?
O20 S7 C69 104.0(4) . . ?
O48 S7 C69 101.1(4) . . ?
O22 S2 O84 113.1(4) . . ?
O22 S2 O101 122.3(5) . . ?
O22 S2 C136 99.7(7) . . ?
O84 S2 C136 106.3(7) . . ?
O101 S2 O84 109.3(5) . . ?
O101 S2 C136 104.0(4) . . ?
N17 C3 N30 114.6(5) . . ?
N17 C3 C70 122.8(6) . . ?
C70 C3 N30 122.6(5) . . ?
C40 N3 Ag2 116.9(4) . . ?
C51 N3 Ag2 122.1(4) . . ?
C51 N3 C40 119.7(5) . . ?
C49 N4 Ag2 122.2(4) . . ?
C49 N4 C82 119.3(5) . . ?
C82 N4 Ag2 117.2(3) . . ?
C37 N5 Ag4 128.6(4) . . ?
C37 N5 C6BA 120.4(5) . . ?
C6BA N5 Ag4 109.5(4) . . ?
C40 N6 C18 114.8(5) . . ?
C60 N6 C40 120.1(5) . . ?
C60 N6 C18 118.9(5) . . ?
C55 N8 Ag1 126.0(4) . . ?
C67 N8 Ag1 114.0(4) . . ?
C67 N8 C55 119.1(5) . . ?
C35 N9 C66 118.6(5) . . ?
C31 N10 C54 117.9(4) . . ?
C31 N10 C82 119.1(4) . . ?
C82 N10 C54 113.7(4) . . ?
Ag4 C11 Ag3 76.42(16) . . ?
C14 C11 Ag3 113.7(4) . . ?
C14 C11 Ag4 116.3(4) . . ?
C33 C11 Ag3 112.8(4) . . ?
C33 C11 Ag4 111.8(4) . . ?
C33 C11 C14 118.6(5) . . ?
N26 C12 C86 121.2(7) . . ?
N26 C12 N8AA 115.0(5) . . ?
C86 C12 N8AA 123.8(7) . . ?
Ag5 C14 Ag1 78.48(18) . . ?
C11 C14 Ag1 117.8(4) . . ?
C11 C14 Ag5 111.7(3) . . ?
C89 C14 Ag1 109.4(4) . . ?
C89 C14 Ag5 117.9(4) . . ?
C89 C14 C11 116.2(5) . . ?
C33 C15 C4 124.9(8) . . ?
N58 C15 C33 117.9(5) . . ?
N58 C15 C4 117.1(8) . . ?
C3 N17 Ag3 106.8(4) . . ?
C3 N17 C31 119.4(5) . . ?
C31 N17 Ag3 133.2(4) . . ?
C37 N23 C49 117.4(5) . . ?
C37 N23 C68 118.4(4) . . ?
C49 N23 C68 114.0(5) . . ?
C12 N26 Ag5 106.7(4) . . ?
C12 N26 C60 120.2(5) . . ?
C60 N26 Ag5 129.6(4) . . ?
C3 N30 C8 113.1(6) . . ?
C66 N30 C3 118.4(5) . . ?
C66 N30 C8 119.0(5) . . ?
N17 C31 N10 117.5(5) . . ?
N17 C31 C57 120.8(5) . . ?
C57 C31 N10 121.6(5) . . ?
C11 C33 C15 122.2(6) . . ?
C11 C33 H33 118.9 . . ?
C15 C33 H33 118.9 . . ?
N9 C35 N59 115.4(5) . . ?
N9 C35 C2AA 123.5(6) . . ?
N59 C35 C2AA 121.1(6) . . ?
C37 C36 H36 121.9 . . ?
C6AA C36 H36 121.9 . . ?
C6AA C36 C37 116.2(6) . . ?
N5 C37 N23 116.8(5) . . ?
N5 C37 C36 121.1(5) . . ?
N23 C37 C36 122.0(5) . . ?
C49 C38 H38 120.4 . . ?
C72 C38 H38 120.4 . . ?
C72 C38 C49 119.1(5) . . ?
N3 C40 N6 114.8(5) . . ?
N3 C40 C20 122.2(6) . . ?
C20 C40 N6 123.0(6) . . ?
N4 C49 N23 115.4(5) . . ?
N4 C49 C38 121.6(5) . . ?
C38 C49 N23 122.9(5) . . ?
N3 C51 N3AA 115.6(5) . . ?
N3 C51 C4AA 121.1(6) . . ?
C4AA C51 N3AA 123.3(5) . . ?
N10 C54 H54A 109.5 . . ?
N10 C54 H54B 109.5 . . ?
N10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C63 122.4(5) . . ?
N8 C55 N3AA 115.4(5) . . ?
C63 C55 N3AA 122.3(5) . . ?
C72 C56 H56 120.7 . . ?
C72 C56 C82 118.6(5) . . ?
C82 C56 H56 120.7 . . ?
C31 C57 H57 120.5 . . ?
C31 C57 C5BA 119.0(6) . . ?
C5BA C57 H57 120.5 . . ?
C15 N58 C89 122.5(5) . . ?
C35 N59 C67 119.8(5) . . ?
C35 N59 C127 119.6(5) . . ?
C67 N59 C127 116.1(6) . . ?
N6 C60 C125 122.2(6) . . ?
N26 C60 N6 117.5(5) . . ?
N26 C60 C125 120.2(6) . . ?
C69 F62 S7A 43.7(8) . . ?
C55 C63 H63 120.9 . . ?
C93 C63 C55 118.2(6) . . ?
C93 C63 H63 120.9 . . ?
C145 C64 H64 119.3 . . ?
C145 C64 C2AA 121.4(6) . . ?
C2AA C64 H64 119.3 . . ?
N9 C66 N30 116.4(5) . . ?
N9 C66 C145 122.0(6) . . ?
N30 C66 C145 121.5(7) . . ?
N8 C67 N59 116.8(5) . . ?
N8 C67 C75 121.6(6) . . ?
C75 C67 N59 121.5(5) . . ?
N23 C68 H68A 109.5 . . ?
N23 C68 H68B 109.5 . . ?
N23 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
F21 C69 S7 110.9(5) . . ?
F21 C69 S7A 120.5(13) . . ?
F27 C69 S7 112.8(5) . . ?
F27 C69 F21 104.3(6) . . ?
F27 C69 S7A 116.5(12) . . ?
F62 C69 S7 111.5(5) . . ?
F62 C69 F21 107.6(6) . . ?
F62 C69 F27 109.4(7) . . ?
F62 C69 S7A 98(2) . . ?
C3 C70 H70 121.1 . . ?
C5BA C70 C3 117.7(6) . . ?
C5BA C70 H70 121.1 . . ?
C38 C72 C56 119.6(6) . . ?
C38 C72 H72 120.2 . . ?
C56 C72 H72 120.2 . . ?
C67 C75 H75 121.0 . . ?
C93 C75 C67 118.0(6) . . ?
C93 C75 H75 121.0 . . ?
N4 C82 N10 115.1(5) . . ?
N4 C82 C56 121.7(5) . . ?
C56 C82 N10 123.1(5) . . ?
C12 C86 H86 120.5 . . ?
C1 C86 C12 119.0(7) . . ?
C1 C86 H86 120.5 . . ?
C14 C89 H89 118.7 . . ?
N58 C89 C14 122.6(5) . . ?
N58 C89 H89 118.7 . . ?
C63 C93 C75 120.6(6) . . ?
C63 C93 H93 119.7 . . ?
C75 C93 H93 119.7 . . ?
C60 C125 H125 120.4 . . ?
C1 C125 C60 119.1(7) . . ?
C1 C125 H125 120.4 . . ?
N59 C127 H12A 109.5 . . ?
N59 C127 H12B 109.5 . . ?
N59 C127 H12C 109.5 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
F32 C136 S2 108.3(7) . . ?
F61 C136 S2 120.9(14) . . ?
F61 C136 F32 99.0(11) . . ?
F61 C136 F103 105.4(8) . . ?
F103 C136 S2 118.2(8) . . ?
F103 C136 F32 101.7(15) . . ?
C86 C1 C125 120.1(7) . . ?
C86 C1 H1 119.9 . . ?
C125 C1 H1 119.9 . . ?
C64 C145 C66 118.2(7) . . ?
C64 C145 H145 120.9 . . ?
C66 C145 H145 120.9 . . ?
O44 S16 C16 103.6(4) . . ?
O94 S16 O44 115.9(4) . . ?
O94 S16 C16 106.4(6) . . ?
O126 S16 O44 113.3(3) . . ?
O126 S16 O94 113.4(6) . . ?
O126 S16 C16 102.4(7) . . ?
C51 N3AA C55 117.2(5) . . ?
C51 N3AA C19 116.9(5) . . ?
C55 N3AA C19 116.5(5) . . ?
C0BA N1BA C7 119.1(5) . . ?
C7 N2BA C24 119.0(6) . . ?
C7 N2BA C6BA 117.5(5) . . ?
C6BA N2BA C24 117.9(6) . . ?
C12 N8AA C9AA 116.8(7) . . ?
C0BA N8AA C12 116.3(5) . . ?
C0BA N8AA C9AA 121.0(7) . . ?
N1BA C7 N2BA 114.4(5) . . ?
N1BA C7 C13 122.0(6) . . ?
N2BA C7 C13 123.5(7) . . ?
N1BA C0BA N8AA 114.7(6) . . ?
N1BA C0BA C8BA 123.2(7) . . ?
N8AA C0BA C8BA 122.1(7) . . ?
C51 C4AA H4AA 120.9 . . ?
C51 C4AA C5AA 118.3(6) . . ?
C5AA C4AA H4AA 120.9 . . ?
C36 C6AA H6AA 118.8 . . ?
C7AA C6AA C36 122.4(6) . . ?
C7AA C6AA H6AA 118.8 . . ?
C6AA C7AA H7AA 121.4 . . ?
C6BA C7AA C6AA 117.3(6) . . ?
C6BA C7AA H7AA 121.4 . . ?
C7 C13 H13 121.0 . . ?
C7BA C13 C7 118.0(7) . . ?
C7BA C13 H13 121.0 . . ?
C4AA C5AA H5AA 120.2 . . ?
C20 C5AA C4AA 119.6(7) . . ?
C20 C5AA H5AA 120.2 . . ?
C35 C2AA H2AA 121.8 . . ?
C64 C2AA C35 116.4(6) . . ?
C64 C2AA H2AA 121.8 . . ?
N3AA C19 H19A 109.5 . . ?
N3AA C19 H19B 109.5 . . ?
N3AA C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C40 C20 C5AA 119.0(6) . . ?
C40 C20 H20 120.5 . . ?
C5AA C20 H20 120.5 . . ?
N2BA C24 H24A 109.5 . . ?
N2BA C24 H24B 109.5 . . ?
N2BA C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8AA C9AA H9AA 109.5 . . ?
N8AA C9AA H9AB 109.5 . . ?
N8AA C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
N5 C6BA N2BA 115.5(5) . . ?
N5 C6BA C7AA 122.4(6) . . ?
C7AA C6BA N2BA 122.1(6) . . ?
C57 C5BA H5BA 119.9 . . ?
C70 C5BA C57 120.2(6) . . ?
C70 C5BA H5BA 119.9 . . ?
C0BA C8BA H8BA 121.9 . . ?
C7BA C8BA C0BA 116.3(7) . . ?
C7BA C8BA H8BA 121.9 . . ?
N30 C8 H8A 109.5 . . ?
N30 C8 H8B 109.5 . . ?
N30 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C7BA C8BA 121.4(7) . . ?
C13 C7BA H7BA 119.3 . . ?
C8BA C7BA H7BA 119.3 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C4 C15 122.8(16) . . ?
C6 C4 C15 124.5(17) . . ?
C6 C4 C5 112.2(15) . . ?
C4 C5 H5 116.3 . . ?
C4 C5 C10 127.4(18) . . ?
C10 C5 H5 116.3 . . ?
C4 C6 H6 118.3 . . ?
C4 C6 C17 123.4(19) . . ?
C17 C6 H6 118.3 . . ?
O19 S7A O20 92(3) . . ?
O19 S7A F62 104(3) . . ?
O19 S7A C69 116(2) . . ?
O20 S7A F62 136.5(10) . . ?
O48 S7A O19 118(2) . . ?
O48 S7A O20 96(3) . . ?
O48 S7A F62 111(3) . . ?
O48 S7A C69 124(2) . . ?
C69 S7A O20 98.3(15) . . ?
C69 S7A F62 38.3(17) . . ?
C10 C9 H9 125.2 . . ?
C10 C9 C17 109.6(15) . . ?
C17 C9 H9 125.2 . . ?
C5 C10 H10 118.9 . . ?
C9 C10 C5 122.1(17) . . ?
C9 C10 H10 118.9 . . ?
C6 C17 H17 117.8 . . ?
C9 C17 C6 124.4(18) . . ?
C9 C17 H17 117.8 . . ?
C16 F5 F4 56.8(11) . . ?
F3 C16 S16 113.1(7) . . ?
F3 C16 F4 100.2(11) . . ?
F3 C16 F5A 95.7(12) . . ?
F5 C16 S16 120.7(8) . . ?
F5 C16 F3 124.1(11) . . ?
F5 C16 F4 82.4(11) . . ?
F4 C16 S16 102.6(12) . . ?
F4 C16 F5A 143.3(14) . . ?
F5A C16 S16 101.0(9) . . ?
C16 F4 F5 40.8(8) . . ?
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 Ag3 3.3235(6) . ?
Ag1 Ag5 2.7430(6) . ?
Ag1 N8 2.178(5) . ?
Ag1 C14 2.171(5) . ?
Ag2 N3 2.144(5) . ?
Ag2 N4 2.148(4) . ?
Ag3 Ag4 2.6987(6) . ?
Ag3 C11 2.201(5) . ?
Ag3 N17 2.217(4) . ?
Ag4 Ag5 3.1816(6) . ?
Ag4 N5 2.171(4) . ?
Ag4 C11 2.162(5) . ?
Ag5 C14 2.165(5) . ?
Ag5 N26 2.193(5) . ?
S7 O19 1.418(6) . ?
S7 O20 1.409(8) . ?
S7 O48 1.438(7) . ?
S7 C69 1.807(8) . ?
S2 O22 1.381(6) . ?
S2 O84 1.502(7) . ?
S2 O101 1.411(6) . ?
S2 C136 1.670(14) . ?
C3 N17 1.330(7) . ?
C3 N30 1.428(8) . ?
C3 C70 1.384(9) . ?
N3 C40 1.350(8) . ?
N3 C51 1.344(7) . ?
N4 C49 1.332(7) . ?
N4 C82 1.352(7) . ?
N5 C37 1.329(7) . ?
N5 C6BA 1.348(8) . ?
N6 C40 1.438(8) . ?
N6 C60 1.366(8) . ?
N6 C18 1.460(9) . ?
N8 C55 1.342(7) . ?
N8 C67 1.339(7) . ?
N9 C35 1.323(8) . ?
N9 C66 1.342(9) . ?
N10 C31 1.387(7) . ?
N10 C54 1.457(7) . ?
N10 C82 1.425(7) . ?
C11 C14 1.423(8) . ?
C11 C33 1.388(8) . ?
C12 N26 1.350(9) . ?
C12 C86 1.388(9) . ?
C12 N8AA 1.408(9) . ?
C14 C89 1.401(8) . ?
C15 C33 1.389(8) . ?
C15 N58 1.337(8) . ?
C15 C4 1.450(15) . ?
N17 C31 1.354(7) . ?
O19 S7A 1.48(2) . ?
O20 S7A 1.85(6) . ?
F21 C69 1.353(8) . ?
N23 C37 1.388(7) . ?
N23 C49 1.416(7) . ?
N23 C68 1.482(7) . ?
N26 C60 1.364(8) . ?
F27 C69 1.349(8) . ?
N30 C66 1.385(9) . ?
N30 C8 1.475(9) . ?
C31 C57 1.379(8) . ?
F32 C136 1.52(2) . ?
C33 H33 0.9300 . ?
C35 N59 1.393(9) . ?
C35 C2AA 1.409(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.430(8) . ?
C36 C6AA 1.379(10) . ?
C38 H38 0.9300 . ?
C38 C49 1.382(8) . ?
C38 C72 1.375(9) . ?
C40 C20 1.355(9) . ?
O48 S7A 1.35(2) . ?
C51 N3AA 1.413(8) . ?
C51 C4AA 1.386(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C63 1.374(8) . ?
C55 N3AA 1.414(7) . ?
C56 H56 0.9300 . ?
C56 C72 1.377(9) . ?
C56 C82 1.381(8) . ?
C57 H57 0.9300 . ?
C57 C5BA 1.385(9) . ?
N58 C89 1.337(8) . ?
N59 C67 1.408(8) . ?
N59 C127 1.477(9) . ?
C60 C125 1.395(9) . ?
F61 C136 1.267(13) . ?
F62 C69 1.343(10) . ?
F62 S7A 2.15(7) . ?
C63 H63 0.9300 . ?
C63 C93 1.370(10) . ?
C64 H64 0.9300 . ?
C64 C145 1.370(11) . ?
C64 C2AA 1.373(11) . ?
C66 C145 1.395(8) . ?
C67 C75 1.392(9) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 S7A 1.50(4) . ?
C70 H70 0.9300 . ?
C70 C5BA 1.374(10) . ?
C72 H72 0.9300 . ?
C75 H75 0.9300 . ?
C75 C93 1.376(10) . ?
C86 H86 0.9300 . ?
C86 C1 1.378(12) . ?
C89 H89 0.9300 . ?
C93 H93 0.9300 . ?
F103 C136 1.337(11) . ?
C125 H125 0.9300 . ?
C125 C1 1.385(11) . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C1 H1 0.9300 . ?
C145 H145 0.9300 . ?
S16 O44 1.444(5) . ?
S16 O94 1.426(7) . ?
S16 O126 1.399(6) . ?
S16 C16 1.812(10) . ?
N3AA C19 1.453(8) . ?
N1BA C7 1.330(9) . ?
N1BA C0BA 1.321(8) . ?
N2BA C7 1.388(9) . ?
N2BA C24 1.466(10) . ?
N2BA C6BA 1.416(8) . ?
N8AA C0BA 1.391(9) . ?
N8AA C9AA 1.463(10) . ?
C7 C13 1.391(9) . ?
C0BA C8BA 1.398(10) . ?
C4AA H4AA 0.9300 . ?
C4AA C5AA 1.400(10) . ?
C6AA H6AA 0.9300 . ?
C6AA C7AA 1.382(11) . ?
C7AA H7AA 0.9300 . ?
C7AA C6BA 1.371(9) . ?
C13 H13 0.9300 . ?
C13 C7BA 1.360(12) . ?
C5AA H5AA 0.9300 . ?
C5AA C20 1.381(11) . ?
C2AA H2AA 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9AA H9AA 0.9600 . ?
C9AA H9AB 0.9600 . ?
C9AA H9AC 0.9600 . ?
C5BA H5BA 0.9300 . ?
C8BA H8BA 0.9300 . ?
C8BA C7BA 1.381(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7BA H7BA 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 C5 1.38(2) . ?
C4 C6 1.33(2) . ?
C5 H5 0.9300 . ?
C5 C10 1.419(14) . ?
C6 H6 0.9300 . ?
C6 C17 1.464(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.412(16) . ?
C9 C17 1.452(16) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
F3 C16 1.310(10) . ?
F5 C16 1.133(14) . ?
F5 F4 1.72(2) . ?
C16 F4 1.45(2) . ?
C16 F5A 1.60(2) . ?
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 N8 C55 C63 -165.8(5) . . . . ?
Ag1 N8 C55 N3AA 13.7(7) . . . . ?
Ag1 N8 C67 N59 -14.8(7) . . . . ?
Ag1 N8 C67 C75 168.9(6) . . . . ?
Ag1 C14 C89 N58 -138.1(5) . . . . ?
Ag2 N3 C40 N6 -16.7(7) . . . . ?
Ag2 N3 C40 C20 165.9(5) . . . . ?
Ag2 N3 C51 N3AA 16.0(7) . . . . ?
Ag2 N3 C51 C4AA -164.8(5) . . . . ?
Ag2 N4 C49 N23 17.5(6) . . . . ?
Ag2 N4 C49 C38 -165.2(4) . . . . ?
Ag2 N4 C82 N10 -18.6(5) . . . . ?
Ag2 N4 C82 C56 165.3(4) . . . . ?
Ag3 C11 C14 Ag1 -0.4(5) . . . . ?
Ag3 C11 C14 Ag5 87.7(4) . . . . ?
Ag3 C11 C14 C89 -133.1(4) . . . . ?
Ag3 C11 C33 C15 133.4(5) . . . . ?
Ag3 N17 C31 N10 -9.2(8) . . . . ?
Ag3 N17 C31 C57 167.8(5) . . . . ?
Ag4 N5 C37 N23 17.5(7) . . . . ?
Ag4 N5 C37 C36 -159.6(5) . . . . ?
Ag4 N5 C6BA N2BA -14.9(6) . . . . ?
Ag4 N5 C6BA C7AA 165.3(6) . . . . ?
Ag4 C11 C14 Ag1 -86.4(4) . . . . ?
Ag4 C11 C14 Ag5 1.7(5) . . . . ?
Ag4 C11 C14 C89 140.9(4) . . . . ?
Ag4 C11 C33 C15 -142.7(5) . . . . ?
Ag5 C14 C89 N58 134.9(5) . . . . ?
Ag5 N26 C60 N6 -25.2(8) . . . . ?
Ag5 N26 C60 C125 150.8(5) . . . . ?
S7 O19 S7A O20 -16.1(17) . . . . ?
S7 O19 S7A O48 81(6) . . . . ?
S7 O19 S7A F62 -155(3) . . . . ?
S7 O19 S7A C69 -116(4) . . . . ?
S7 O20 S7A O19 40(4) . . . . ?
S7 O20 S7A O48 -78(6) . . . . ?
S7 O20 S7A F62 153(6) . . . . ?
S7 O20 S7A C69 156(6) . . . . ?
S7 O48 S7A O19 -71(5) . . . . ?
S7 O48 S7A O20 24(2) . . . . ?
S7 O48 S7A F62 169(3) . . . . ?
S7 O48 S7A C69 128(6) . . . . ?
S7 C69 S7A O19 85(3) . . . . ?
S7 C69 S7A O20 -11(3) . . . . ?
S7 C69 S7A O48 -114(7) . . . . ?
S7 C69 S7A F62 166(4) . . . . ?
C3 N17 C31 N10 -179.0(5) . . . . ?
C3 N17 C31 C57 -2.0(8) . . . . ?
C3 N30 C66 N9 17.3(8) . . . . ?
C3 N30 C66 C145 -166.5(6) . . . . ?
C3 C70 C5BA C57 -1.2(12) . . . . ?
N3 C40 C20 C5AA -0.3(11) . . . . ?
N3 C51 N3AA C55 -149.0(5) . . . . ?
N3 C51 N3AA C19 65.6(7) . . . . ?
N3 C51 C4AA C5AA -0.4(10) . . . . ?
N6 C40 C20 C5AA -177.5(7) . . . . ?
N6 C60 C125 C1 179.4(7) . . . . ?
N8 C55 C63 C93 -1.0(11) . . . . ?
N8 C55 N3AA C51 50.9(7) . . . . ?
N8 C55 N3AA C19 -163.5(6) . . . . ?
N8 C67 C75 C93 -2.4(12) . . . . ?
N9 C35 N59 C67 -11.1(8) . . . . ?
N9 C35 N59 C127 -166.4(6) . . . . ?
N9 C35 C2AA C64 3.6(9) . . . . ?
N9 C66 C145 C64 1.0(10) . . . . ?
N10 C31 C57 C5BA 177.1(6) . . . . ?
C11 C14 C89 N58 -1.7(8) . . . . ?
C12 N26 C60 N6 178.9(5) . . . . ?
C12 N26 C60 C125 -5.2(9) . . . . ?
C12 C86 C1 C125 -2.2(12) . . . . ?
C12 N8AA C0BA N1BA 24.1(8) . . . . ?
C12 N8AA C0BA C8BA -158.3(6) . . . . ?
C14 C11 C33 C15 -3.1(9) . . . . ?
C15 N58 C89 C14 0.2(9) . . . . ?
C15 C4 C5 C10 176.0(18) . . . . ?
C15 C4 C6 C17 179.0(17) . . . . ?
N17 C3 N30 C66 -110.4(6) . . . . ?
N17 C3 N30 C8 103.5(6) . . . . ?
N17 C3 C70 C5BA -0.6(11) . . . . ?
N17 C31 C57 C5BA 0.2(10) . . . . ?
O19 S7 O20 S7A -131(6) . . . . ?
O19 S7 O48 S7A 76(2) . . . . ?
O19 S7 C69 F21 62.2(7) . . . . ?
O19 S7 C69 F27 178.8(6) . . . . ?
O19 S7 C69 F62 -57.6(6) . . . . ?
O19 S7 C69 S7A -73(4) . . . . ?
O20 S7 O19 S7A 156(3) . . . . ?
O20 S7 O48 S7A -145(3) . . . . ?
O20 S7 C69 F21 -59.5(6) . . . . ?
O20 S7 C69 F27 57.0(7) . . . . ?
O20 S7 C69 F62 -179.4(5) . . . . ?
O20 S7 C69 S7A 165(4) . . . . ?
F21 C69 S7A O19 35(5) . . . . ?
F21 C69 S7A O20 -60.6(16) . . . . ?
F21 C69 S7A O48 -163(3) . . . . ?
F21 C69 S7A F62 115.9(15) . . . . ?
O22 S2 C136 F32 176.4(7) . . . . ?
O22 S2 C136 F61 -70.7(12) . . . . ?
O22 S2 C136 F103 61.5(15) . . . . ?
N26 C12 C86 C1 0.7(11) . . . . ?
N26 C12 N8AA C0BA -115.6(6) . . . . ?
N26 C12 N8AA C9AA 91.1(8) . . . . ?
N26 C60 C125 C1 3.6(10) . . . . ?
F27 C69 S7A O19 163(3) . . . . ?
F27 C69 S7A O20 67.1(14) . . . . ?
F27 C69 S7A O48 -36(6) . . . . ?
F27 C69 S7A F62 -116.4(14) . . . . ?
N30 C3 N17 Ag3 11.6(6) . . . . ?
N30 C3 N17 C31 -176.1(5) . . . . ?
N30 C3 C70 C5BA 177.6(7) . . . . ?
N30 C66 C145 C64 -174.9(6) . . . . ?
C31 N10 C82 N4 132.1(5) . . . . ?
C31 N10 C82 C56 -51.9(7) . . . . ?
C31 C57 C5BA C70 1.4(12) . . . . ?
C33 C11 C14 Ag1 135.7(5) . . . . ?
C33 C11 C14 Ag5 -136.2(5) . . . . ?
C33 C11 C14 C89 3.0(7) . . . . ?
C33 C15 N58 C89 -0.1(9) . . . . ?
C33 C15 C4 C5 -137.0(16) . . . . ?
C33 C15 C4 C6 51(3) . . . . ?
C35 N9 C66 N30 177.1(5) . . . . ?
C35 N9 C66 C145 1.0(8) . . . . ?
C35 N59 C67 N8 79.7(8) . . . . ?
C35 N59 C67 C75 -103.9(8) . . . . ?
C36 C6AA C7AA C6BA 4.1(12) . . . . ?
C37 N5 C6BA N2BA 178.3(5) . . . . ?
C37 N5 C6BA C7AA -1.5(9) . . . . ?
C37 N23 C49 N4 -144.5(5) . . . . ?
C37 N23 C49 C38 38.3(7) . . . . ?
C37 C36 C6AA C7AA -1.3(11) . . . . ?
C40 N3 C51 N3AA -176.8(5) . . . . ?
C40 N3 C51 C4AA 2.3(8) . . . . ?
C40 N6 C60 N26 -26.2(8) . . . . ?
C40 N6 C60 C125 157.9(6) . . . . ?
O48 S7 O19 S7A -65(3) . . . . ?
O48 S7 O20 S7A 90(6) . . . . ?
O48 S7 C69 F21 -178.5(5) . . . . ?
O48 S7 C69 F27 -62.0(7) . . . . ?
O48 S7 C69 F62 61.6(6) . . . . ?
O48 S7 C69 S7A 46(4) . . . . ?
C49 N4 C82 N10 174.4(4) . . . . ?
C49 N4 C82 C56 -1.7(7) . . . . ?
C49 N23 C37 N5 40.9(7) . . . . ?
C49 N23 C37 C36 -142.0(5) . . . . ?
C49 C38 C72 C56 -0.8(9) . . . . ?
C51 N3 C40 N6 175.5(5) . . . . ?
C51 N3 C40 C20 -1.9(9) . . . . ?
C51 C4AA C5AA C20 -1.8(12) . . . . ?
C54 N10 C31 N17 -174.7(5) . . . . ?
C54 N10 C31 C57 8.3(8) . . . . ?
C54 N10 C82 N4 -81.9(6) . . . . ?
C54 N10 C82 C56 94.1(6) . . . . ?
C55 N8 C67 N59 175.4(6) . . . . ?
C55 N8 C67 C75 -1.0(10) . . . . ?
C55 C63 C93 C75 -2.5(13) . . . . ?
N58 C15 C33 C11 1.6(9) . . . . ?
N58 C15 C4 C5 41(2) . . . . ?
N58 C15 C4 C6 -130.1(18) . . . . ?
N59 C35 C2AA C64 -178.2(6) . . . . ?
N59 C67 C75 C93 -178.6(7) . . . . ?
C60 N6 C40 N3 128.3(6) . . . . ?
C60 N6 C40 C20 -54.3(9) . . . . ?
C60 C125 C1 C86 0.1(12) . . . . ?
F62 C69 S7A O19 -80(4) . . . . ?
F62 C69 S7A O20 -176.5(7) . . . . ?
F62 C69 S7A O48 81(5) . . . . ?
C63 C55 N3AA C51 -129.5(7) . . . . ?
C63 C55 N3AA C19 16.0(9) . . . . ?
C66 N9 C35 N59 178.4(5) . . . . ?
C66 N9 C35 C2AA -3.4(8) . . . . ?
C67 N8 C55 C63 2.8(9) . . . . ?
C67 N8 C55 N3AA -177.7(5) . . . . ?
C67 C75 C93 C63 4.1(13) . . . . ?
C68 N23 C37 N5 -175.9(5) . . . . ?
C68 N23 C37 C36 1.1(8) . . . . ?
C68 N23 C49 N4 70.7(6) . . . . ?
C68 N23 C49 C38 -106.5(6) . . . . ?
C69 S7 O19 S7A 43(3) . . . . ?
C69 S7 O20 S7A -20(5) . . . . ?
C69 S7 O48 S7A -33(2) . . . . ?
C70 C3 N17 Ag3 -170.0(6) . . . . ?
C70 C3 N17 C31 2.2(9) . . . . ?
C70 C3 N30 C66 71.3(8) . . . . ?
C70 C3 N30 C8 -74.8(8) . . . . ?
C72 C38 C49 N4 0.2(8) . . . . ?
C72 C38 C49 N23 177.2(5) . . . . ?
C72 C56 C82 N4 1.0(8) . . . . ?
C72 C56 C82 N10 -174.7(5) . . . . ?
C82 N4 C49 N23 -176.1(4) . . . . ?
C82 N4 C49 C38 1.1(7) . . . . ?
C82 N10 C31 N17 -30.1(7) . . . . ?
C82 N10 C31 C57 152.9(6) . . . . ?
C82 C56 C72 C38 0.3(9) . . . . ?
O84 S2 C136 F32 58.7(8) . . . . ?
O84 S2 C136 F61 171.6(11) . . . . ?
O84 S2 C136 F103 -56.2(16) . . . . ?
C86 C12 N26 Ag5 -157.9(6) . . . . ?
C86 C12 N26 C60 3.0(9) . . . . ?
C86 C12 N8AA C0BA 65.3(9) . . . . ?
C86 C12 N8AA C9AA -88.1(9) . . . . ?
O101 S2 C136 F32 -56.6(9) . . . . ?
O101 S2 C136 F61 56.3(14) . . . . ?
O101 S2 C136 F103 -171.5(13) . . . . ?
C127 N59 C67 N8 -124.2(7) . . . . ?
C127 N59 C67 C75 52.2(10) . . . . ?
C145 C64 C2AA C35 -1.5(10) . . . . ?
S16 C16 F4 F5 -119.9(8) . . . . ?
O44 S16 C16 F3 166.8(11) . . . . ?
O44 S16 C16 F5 -28.8(19) . . . . ?
O44 S16 C16 F4 59.8(11) . . . . ?
O44 S16 C16 F5A -92.0(9) . . . . ?
O94 S16 C16 F3 44.2(14) . . . . ?
O94 S16 C16 F5 -151.4(17) . . . . ?
O94 S16 C16 F4 -62.9(10) . . . . ?
O94 S16 C16 F5A 145.4(9) . . . . ?
O126 S16 C16 F3 -75.1(13) . . . . ?
O126 S16 C16 F5 89.3(18) . . . . ?
O126 S16 C16 F4 177.9(9) . . . . ?
O126 S16 C16 F5A 26.1(9) . . . . ?
N3AA C51 C4AA C5AA 178.6(6) . . . . ?
N3AA C55 C63 C93 179.5(7) . . . . ?
N1BA C7 C13 C7BA -1.0(10) . . . . ?
N1BA C0BA C8BA C7BA -0.1(11) . . . . ?
N2BA C7 C13 C7BA 177.8(7) . . . . ?
N8AA C12 N26 Ag5 23.0(6) . . . . ?
N8AA C12 N26 C60 -176.1(5) . . . . ?
N8AA C12 C86 C1 179.7(7) . . . . ?
N8AA C0BA C8BA C7BA -177.5(7) . . . . ?
C7 N1BA C0BA N8AA 178.4(5) . . . . ?
C7 N1BA C0BA C8BA 0.8(9) . . . . ?
C7 N2BA C6BA N5 94.1(7) . . . . ?
C7 N2BA C6BA C7AA -86.1(8) . . . . ?
C7 C13 C7BA C8BA 1.8(12) . . . . ?
C0BA N1BA C7 N2BA -179.2(5) . . . . ?
C0BA N1BA C7 C13 -0.2(9) . . . . ?
C0BA C8BA C7BA C13 -1.2(12) . . . . ?
C4AA C51 N3AA C55 31.9(8) . . . . ?
C4AA C51 N3AA C19 -113.5(7) . . . . ?
C4AA C5AA C20 C40 2.2(12) . . . . ?
C6AA C36 C37 N5 -3.1(9) . . . . ?
C6AA C36 C37 N23 180.0(6) . . . . ?
C6AA C7AA C6BA N5 -2.8(11) . . . . ?
C6AA C7AA C6BA N2BA 177.4(7) . . . . ?
C2AA C35 N59 C67 170.6(5) . . . . ?
C2AA C35 N59 C127 15.3(9) . . . . ?
C2AA C64 C145 C66 -0.6(10) . . . . ?
C24 N2BA C7 N1BA -177.9(6) . . . . ?
C24 N2BA C7 C13 3.1(10) . . . . ?
C24 N2BA C6BA N5 -112.4(7) . . . . ?
C24 N2BA C6BA C7AA 67.4(9) . . . . ?
C9AA N8AA C0BA N1BA 176.3(7) . . . . ?
C9AA N8AA C0BA C8BA -6.1(10) . . . . ?
C6BA N5 C37 N23 -178.4(5) . . . . ?
C6BA N5 C37 C36 4.5(9) . . . . ?
C6BA N2BA C7 N1BA -24.8(8) . . . . ?
C6BA N2BA C7 C13 156.3(6) . . . . ?
C8 N30 C66 N9 161.4(6) . . . . ?
C8 N30 C66 C145 -22.5(9) . . . . ?
C18 N6 C40 N3 -79.7(7) . . . . ?
C18 N6 C40 C20 97.7(8) . . . . ?
C18 N6 C60 N26 -177.1(5) . . . . ?
C18 N6 C60 C125 7.0(9) . . . . ?
C4 C15 C33 C11 -180.0(12) . . . . ?
C4 C15 N58 C89 -178.7(11) . . . . ?
C4 C5 C10 C9 9(4) . . . . ?
C4 C6 C17 C9 0(4) . . . . ?
C5 C4 C6 C17 7(3) . . . . ?
C6 C4 C5 C10 -12(3) . . . . ?
S7A F62 C69 S7 -3.7(7) . . . . ?
S7A F62 C69 F21 -125.6(10) . . . . ?
S7A F62 C69 F27 121.8(9) . . . . ?
C10 C9 C17 C6 -3(3) . . . . ?
C17 C9 C10 C5 -1(3) . . . . ?
F3 C16 F4 F5 123.4(11) . . . . ?
F4 F5 C16 S16 100.2(16) . . . . ?
F4 F5 C16 F3 -97.2(17) . . . . ?
F4 F5 C16 F5A -173.8(8) . . . . ?
F5A C16 F4 F5 9.1(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.029 0.250 14.9 0.0 ?
2 0.000 0.029 0.750 14.9 0.0 ?
3 0.000 0.500 -0.446 1846.3 443.6 ?
4 0.500 0.000 -0.635 1846.3 443.6 ?
5 0.500 0.471 0.250 14.9 0.0 ?
6 0.500 0.529 0.750 14.9 0.0 ?
