#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:15:10 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132467.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_7132467
loop_
_publ_author_name
'Titov, Aleksei A.'
'Smol'yakov, Alexander F.'
'Chernyadyev, Andrey Yu'
'Godovikov, Ivan A.'
'Filippov, Oleg A.'
'Shubina, Elena S.'
_publ_section_title
;
 Pyrazolate vs. phenylethynide: direct exchange of the anionic
 bridging ligand in a cyclic trinuclear silver complex.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              847
_journal_page_last               850
_journal_paper_doi               10.1039/d3cc05659g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C33 H10 Ag6 F30 N10'
_chemical_formula_sum            'C33 H10 Ag6 F30 N10'
_chemical_formula_weight         1763.73
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.3820(10)
_cell_angle_beta                 106.1520(10)
_cell_angle_gamma                109.6750(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3037(6)
_cell_length_b                   15.8607(7)
_cell_length_c                   16.9640(8)
_cell_measurement_reflns_used    9478
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.52
_cell_volume                     3217.5(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65308
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.703
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0660 before and 0.0378 after correction. The Ratio of minimum to maximum transmission is 0.8221. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       needle
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         17054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0423
_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)+(0.0578P)²+20.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14644
_reflns_number_total             17054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05659g2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7132466--7132467.cif.'
_cod_database_code               7132467
_shelx_shelxl_version_number     2018/3
_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   0.818
_shelx_estimated_absorpt_t_min   0.679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C5(H5), C11(H11), C32(H32), C14(H14), C29(H29), C2(H2), C30(H30),
 C8(H8), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ag5 Ag 0.66463(3) 0.68400(2) 0.52853(2) 0.02374(8) Uani 1 1 d . . . . .
Ag3 Ag 0.63464(3) 0.54978(3) 0.81677(2) 0.02784(8) Uani 1 1 d . . . . .
Ag4 Ag 0.45454(3) 0.76815(2) 0.49601(3) 0.02931(8) Uani 1 1 d . . . . .
Ag1 Ag 0.62188(3) 0.74182(2) 0.71844(2) 0.02790(8) Uani 1 1 d . . . . .
Ag2 Ag 0.80990(3) 0.64533(3) 0.70686(3) 0.03293(9) Uani 1 1 d . . . . .
Ag6 Ag 0.46705(3) 0.57660(3) 0.57026(2) 0.02712(8) Uani 1 1 d . . . . .
F19 F 0.4411(3) 0.9138(2) 0.3879(3) 0.0491(9) Uani 1 1 d . . . . .
F29 F 0.2327(3) 0.8049(3) 0.4397(3) 0.0517(10) Uani 1 1 d . . . . .
F6 F 1.0213(3) 0.7556(3) 0.6539(3) 0.0518(10) Uani 1 1 d . . . . .
F21 F 0.5757(3) 1.0337(2) 0.4519(3) 0.0489(9) Uani 1 1 d . . . . .
F20 F 0.5521(4) 0.9968(3) 0.3240(3) 0.0573(11) Uani 1 1 d . . . . .
F9 F 1.0779(3) 0.4882(3) 0.7816(3) 0.0551(10) Uani 1 1 d . . . . .
F28 F 0.0750(3) 0.7464(3) 0.4663(3) 0.0583(11) Uani 1 1 d . . . . .
F30 F 0.2194(4) 0.8329(2) 0.5596(3) 0.0543(10) Uani 1 1 d . . . . .
F26 F 0.1126(4) 0.4392(3) 0.6208(3) 0.0560(10) Uani 1 1 d . . . . .
F25 F 0.1465(4) 0.4050(2) 0.5125(3) 0.0599(11) Uani 1 1 d . . . . .
N3 N 0.8439(3) 0.5474(3) 0.7874(3) 0.0257(8) Uani 1 1 d . . . . .
F1 F 0.6270(4) 0.9234(3) 0.6382(3) 0.0646(12) Uani 1 1 d . . . . .
N4 N 0.7787(3) 0.5155(3) 0.8367(3) 0.0275(8) Uani 1 1 d . . . . .
F27 F 0.2794(3) 0.4459(3) 0.6256(4) 0.0699(15) Uani 1 1 d . . . . .
N8 N 0.6799(3) 0.8028(3) 0.4702(3) 0.0250(8) Uani 1 1 d . . . . .
N1 N 0.7616(3) 0.8199(3) 0.6841(2) 0.0244(8) Uani 1 1 d . . . . .
N6 N 0.4941(3) 0.6666(3) 0.7661(3) 0.0302(9) Uani 1 1 d . . . . .
N9 N 0.3186(3) 0.6045(3) 0.5546(3) 0.0254(8) Uani 1 1 d . . . . .
F4 F 1.1053(4) 0.8970(3) 0.6567(4) 0.0787(17) Uani 1 1 d . . . . .
N5 N 0.4914(3) 0.5857(3) 0.7929(3) 0.0307(9) Uani 1 1 d . . . . .
N10 N 0.3166(3) 0.6856(3) 0.5305(3) 0.0278(8) Uani 1 1 d . . . . .
F24 F 0.8931(4) 0.7956(4) 0.4994(3) 0.0661(13) Uani 1 1 d . . . . .
N7 N 0.5970(3) 0.8370(3) 0.4600(3) 0.0262(8) Uani 1 1 d . . . . .
N2 N 0.8433(3) 0.7853(3) 0.6886(3) 0.0263(8) Uani 1 1 d . . . . .
F18 F 0.4309(4) 0.8070(3) 0.7008(3) 0.0706(13) Uani 1 1 d . . . . .
F5 F 1.0975(3) 0.8362(4) 0.7694(3) 0.0728(14) Uani 1 1 d . . . . .
F3 F 0.7389(5) 0.9951(4) 0.7496(3) 0.0866(18) Uani 1 1 d . . . . .
F22 F 0.8256(5) 0.7655(4) 0.3732(3) 0.0809(16) Uani 1 1 d . . . . .
F12 F 0.6647(4) 0.3890(5) 0.9279(3) 0.106(3) Uani 1 1 d . . . . .
F17 F 0.2841(4) 0.7610(4) 0.7374(5) 0.100(2) Uani 1 1 d . . . . .
F10 F 0.7985(5) 0.4796(4) 1.0164(3) 0.0759(14) Uani 1 1 d . . . . .
F7 F 0.9673(4) 0.5263(5) 0.6821(3) 0.096(2) Uani 1 1 d . . . . .
F23 F 0.9316(4) 0.8982(3) 0.4184(4) 0.0857(19) Uani 1 1 d . . . . .
F8 F 1.0789(4) 0.6228(3) 0.7809(4) 0.0838(18) Uani 1 1 d . . . . .
C26 C 0.6301(4) 0.5669(3) 0.5840(3) 0.0233(8) Uani 1 1 d . . . . .
C33 C 0.5057(4) 0.3755(3) 0.6831(3) 0.0296(10) Uani 1 1 d . . . . .
H33 H 0.452113 0.402436 0.676652 0.036 Uiso 1 1 calc R U . . .
F11 F 0.8128(6) 0.3583(4) 0.9815(4) 0.094(2) Uani 1 1 d . . . . .
F16 F 0.4408(6) 0.8316(4) 0.8257(3) 0.092(2) Uani 1 1 d . . . . .
C10 C 0.6224(4) 0.9101(3) 0.4189(3) 0.0284(10) Uani 1 1 d . . . . .
C5 C 0.9155(5) 0.4596(4) 0.8708(4) 0.0396(13) Uani 1 1 d . . . . .
H5 H 0.961593 0.428624 0.896484 0.048 Uiso 1 1 calc R U . . .
F2 F 0.7680(6) 1.0366(4) 0.6371(5) 0.113(3) Uani 1 1 d . . . . .
C11 C 0.7241(5) 0.9253(4) 0.4033(3) 0.0324(11) Uani 1 1 d . . . . .
H11 H 0.761907 0.971301 0.377048 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5978(4) 0.4125(3) 0.6535(3) 0.0256(9) Uani 1 1 d . . . . .
C32 C 0.4955(5) 0.2968(4) 0.7228(3) 0.0371(12) Uani 1 1 d . . . . .
H32 H 0.435774 0.272095 0.743978 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4072(4) 0.6828(4) 0.7786(4) 0.0339(11) Uani 1 1 d . . . . .
C15 C 0.2138(4) 0.6874(4) 0.5232(3) 0.0299(10) Uani 1 1 d . . . . .
C14 C 0.1479(4) 0.6080(4) 0.5442(4) 0.0328(11) Uani 1 1 d . . . . .
H14 H 0.074468 0.592356 0.545533 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6769(5) 0.3716(3) 0.6612(3) 0.0334(11) Uani 1 1 d . . . . .
H29 H 0.737565 0.396140 0.640934 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9260(4) 0.5129(4) 0.8075(3) 0.0324(11) Uani 1 1 d . . . . .
C6 C 0.8212(5) 0.4627(4) 0.8870(3) 0.0343(11) Uani 1 1 d . . . . .
C25 C 0.1850(5) 0.7672(4) 0.4968(4) 0.0392(13) Uani 1 1 d . . . . .
C27 C 0.6124(4) 0.4960(3) 0.6162(3) 0.0236(8) Uani 1 1 d . . . . .
C2 C 0.9145(5) 0.9331(4) 0.6783(4) 0.0407(13) Uani 1 1 d . . . . .
H2 H 0.963033 0.989868 0.674550 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7550(4) 0.8557(3) 0.4359(3) 0.0276(9) Uani 1 1 d . . . . .
C1 C 0.8048(5) 0.9083(3) 0.6786(3) 0.0294(10) Uani 1 1 d . . . . .
C22 C 0.5480(5) 0.9637(4) 0.3952(4) 0.0378(12) Uani 1 1 d . . . . .
C30 C 0.6633(6) 0.2933(4) 0.6997(5) 0.0487(16) Uani 1 1 d . . . . .
H30 H 0.715465 0.265142 0.704973 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3470(5) 0.6134(4) 0.8148(4) 0.0431(14) Uani 1 1 d . . . . .
H8 H 0.283854 0.608345 0.830629 0.052 Uiso 1 1 calc R U . . .
F14 F 0.2945(6) 0.4470(4) 0.8846(6) 0.126(3) Uani 1 1 d . . . . .
C16 C 0.7355(5) 0.9656(4) 0.6750(4) 0.0407(13) Uani 1 1 d . . . . .
C3 C 0.9350(4) 0.8528(4) 0.6851(3) 0.0329(11) Uani 1 1 d . . . . .
F15 F 0.3520(8) 0.3979(3) 0.7998(5) 0.122(3) Uani 1 1 d . . . . .
C13 C 0.2166(4) 0.5571(3) 0.5627(3) 0.0274(9) Uani 1 1 d . . . . .
C24 C 0.1888(4) 0.4630(4) 0.5815(4) 0.0348(11) Uani 1 1 d . . . . .
C21 C 0.3898(5) 0.7703(5) 0.7615(5) 0.0463(15) Uani 1 1 d . . . . .
F13 F 0.4596(7) 0.4585(6) 0.9106(6) 0.164(5) Uani 1 1 d . . . . .
C31 C 0.5741(5) 0.2564(4) 0.7305(4) 0.0428(13) Uani 1 1 d . . . . .
H31 H 0.567004 0.204130 0.756379 0.051 Uiso 1 1 calc R U . . .
C17 C 1.0401(5) 0.8346(4) 0.6911(5) 0.0441(14) Uani 1 1 d . . . . .
C7 C 0.4026(5) 0.5545(4) 0.8216(4) 0.0384(12) Uani 1 1 d . . . . .
C19 C 0.7696(6) 0.4208(5) 0.9506(4) 0.0435(14) Uani 1 1 d . . . . .
C23 C 0.8532(5) 0.8315(4) 0.4332(4) 0.0379(13) Uani 1 1 d . . . . .
C18 C 1.0117(5) 0.5363(5) 0.7621(5) 0.0510(17) Uani 1 1 d . . . . .
C20 C 0.3731(6) 0.4641(5) 0.8527(5) 0.0495(16) 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'
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'
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
Ag6 Ag5 Ag2 86.741(13) . . ?
N8 Ag5 Ag2 131.72(11) . . ?
N8 Ag5 Ag6 124.41(11) . . ?
C26 Ag5 Ag2 52.40(12) . . ?
C26 Ag5 Ag6 48.63(12) . . ?
C26 Ag5 N8 173.03(16) . . ?
N4 Ag3 Ag2 62.84(12) . . ?
N5 Ag3 Ag2 115.26(13) . . ?
N5 Ag3 N4 178.00(17) . . ?
N10 Ag4 Ag6 62.41(12) . . ?
N10 Ag4 N7 173.27(16) . . ?
N7 Ag4 Ag6 111.36(11) . . ?
N1 Ag1 Ag6 108.03(11) . . ?
N6 Ag1 Ag6 77.10(12) . . ?
N6 Ag1 N1 173.68(17) . . ?
Ag5 Ag2 Ag3 108.814(15) . . ?
N3 Ag2 Ag5 147.59(11) . . ?
N3 Ag2 Ag3 60.70(11) . . ?
N3 Ag2 N2 147.82(16) . . ?
N3 Ag2 C26 109.77(15) . . ?
N2 Ag2 Ag5 64.56(11) . . ?
N2 Ag2 Ag3 118.65(11) . . ?
N2 Ag2 C26 101.53(15) . . ?
C26 Ag2 Ag5 38.68(10) . . ?
C26 Ag2 Ag3 81.71(10) . . ?
Ag5 Ag6 Ag4 65.777(12) . . ?
Ag5 Ag6 Ag1 70.652(12) . . ?
Ag1 Ag6 Ag4 72.487(13) . . ?
N9 Ag6 Ag5 127.29(11) . . ?
N9 Ag6 Ag4 61.55(11) . . ?
N9 Ag6 Ag1 95.03(11) . . ?
N9 Ag6 C26 172.23(17) . . ?
N9 Ag6 C27 159.32(15) . . ?
C26 Ag6 Ag5 45.27(12) . . ?
C26 Ag6 Ag4 110.87(12) . . ?
C26 Ag6 Ag1 80.41(12) . . ?
C26 Ag6 C27 28.01(16) . . ?
C27 Ag6 Ag5 73.27(10) . . ?
C27 Ag6 Ag4 138.78(10) . . ?
C27 Ag6 Ag1 90.13(10) . . ?
N4 N3 Ag2 118.7(3) . . ?
C4 N3 Ag2 134.1(4) . . ?
C4 N3 N4 106.9(4) . . ?
N3 N4 Ag3 117.2(3) . . ?
C6 N4 Ag3 134.1(4) . . ?
C6 N4 N3 108.7(4) . . ?
N7 N8 Ag5 118.0(3) . . ?
C12 N8 Ag5 134.6(3) . . ?
C12 N8 N7 107.4(4) . . ?
N2 N1 Ag1 117.7(3) . . ?
C1 N1 Ag1 132.3(3) . . ?
C1 N1 N2 107.4(4) . . ?
N5 N6 Ag1 120.6(3) . . ?
C9 N6 Ag1 132.1(4) . . ?
C9 N6 N5 107.4(4) . . ?
N10 N9 Ag6 118.4(3) . . ?
C13 N9 Ag6 133.9(3) . . ?
C13 N9 N10 107.7(4) . . ?
N6 N5 Ag3 120.1(3) . . ?
C7 N5 Ag3 129.7(4) . . ?
C7 N5 N6 107.3(4) . . ?
N9 N10 Ag4 117.2(3) . . ?
C15 N10 Ag4 134.1(4) . . ?
C15 N10 N9 107.8(4) . . ?
N8 N7 Ag4 120.0(3) . . ?
C10 N7 Ag4 132.1(3) . . ?
C10 N7 N8 107.6(4) . . ?
N1 N2 Ag2 118.7(3) . . ?
C3 N2 Ag2 133.3(4) . . ?
C3 N2 N1 107.9(4) . . ?
Ag5 C26 Ag2 88.92(16) . . ?
Ag5 C26 Ag6 86.09(17) . . ?
Ag6 C26 Ag2 125.4(2) . . ?
C27 C26 Ag5 177.5(4) . . ?
C27 C26 Ag2 90.6(3) . . ?
C27 C26 Ag6 96.2(3) . . ?
C28 C33 H33 120.6 . . ?
C28 C33 C32 118.9(5) . . ?
C32 C33 H33 120.6 . . ?
N7 C10 C11 110.3(4) . . ?
N7 C10 C22 122.4(5) . . ?
C11 C10 C22 127.3(5) . . ?
C4 C5 H5 127.9 . . ?
C6 C5 H5 127.9 . . ?
C6 C5 C4 104.1(5) . . ?
C10 C11 H11 128.5 . . ?
C12 C11 C10 103.1(4) . . ?
C12 C11 H11 128.5 . . ?
C33 C28 C27 119.5(4) . . ?
C29 C28 C33 121.0(5) . . ?
C29 C28 C27 119.4(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
N6 C9 C8 110.8(5) . . ?
N6 C9 C21 121.4(5) . . ?
C8 C9 C21 127.5(5) . . ?
N10 C15 C14 110.4(5) . . ?
N10 C15 C25 120.7(5) . . ?
C14 C15 C25 128.8(5) . . ?
C15 C14 H14 128.0 . . ?
C15 C14 C13 104.0(4) . . ?
C13 C14 H14 128.0 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.5(6) . . ?
C30 C29 H29 120.8 . . ?
N3 C4 C5 110.6(5) . . ?
N3 C4 C18 119.0(5) . . ?
C5 C4 C18 130.3(5) . . ?
N4 C6 C5 109.7(5) . . ?
N4 C6 C19 121.0(5) . . ?
C5 C6 C19 129.3(5) . . ?
F29 C25 F30 105.9(5) . . ?
F29 C25 C15 111.9(5) . . ?
F28 C25 F29 108.4(6) . . ?
F28 C25 F30 106.1(5) . . ?
F28 C25 C15 111.5(5) . . ?
F30 C25 C15 112.7(5) . . ?
C26 C27 Ag6 55.8(3) . . ?
C26 C27 C28 176.7(5) . . ?
C28 C27 Ag6 127.5(3) . . ?
C1 C2 H2 128.4 . . ?
C1 C2 C3 103.3(5) . . ?
C3 C2 H2 128.4 . . ?
N8 C12 C11 111.6(4) . . ?
N8 C12 C23 119.7(4) . . ?
C11 C12 C23 128.6(4) . . ?
N1 C1 C2 111.1(5) . . ?
N1 C1 C16 120.0(5) . . ?
C2 C1 C16 128.9(5) . . ?
F19 C22 C10 111.5(4) . . ?
F21 C22 F19 105.9(5) . . ?
F21 C22 C10 112.4(5) . . ?
F20 C22 F19 108.3(5) . . ?
F20 C22 F21 107.2(5) . . ?
F20 C22 C10 111.3(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(6) . . ?
C31 C30 H30 119.3 . . ?
C9 C8 H8 128.3 . . ?
C7 C8 C9 103.3(5) . . ?
C7 C8 H8 128.3 . . ?
F1 C16 F3 103.3(6) . . ?
F1 C16 C1 114.3(5) . . ?
F3 C16 C1 112.4(5) . . ?
F2 C16 F1 107.2(6) . . ?
F2 C16 F3 106.8(6) . . ?
F2 C16 C1 112.1(6) . . ?
N2 C3 C2 110.4(5) . . ?
N2 C3 C17 119.6(5) . . ?
C2 C3 C17 130.0(5) . . ?
N9 C13 C14 109.9(4) . . ?
N9 C13 C24 121.0(4) . . ?
C14 C13 C24 128.9(4) . . ?
F26 C24 F25 105.5(5) . . ?
F26 C24 F27 108.8(5) . . ?
F26 C24 C13 113.1(5) . . ?
F25 C24 F27 105.1(5) . . ?
F25 C24 C13 111.6(5) . . ?
F27 C24 C13 112.2(4) . . ?
F18 C21 C9 112.2(5) . . ?
F17 C21 F18 105.6(6) . . ?
F17 C21 F16 108.4(6) . . ?
F17 C21 C9 112.5(6) . . ?
F16 C21 F18 105.2(6) . . ?
F16 C21 C9 112.5(6) . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
F6 C17 F4 107.6(5) . . ?
F6 C17 F5 106.6(6) . . ?
F6 C17 C3 113.0(5) . . ?
F4 C17 C3 110.1(5) . . ?
F5 C17 F4 108.2(6) . . ?
F5 C17 C3 111.2(5) . . ?
N5 C7 C8 111.2(5) . . ?
N5 C7 C20 120.7(5) . . ?
C8 C7 C20 128.0(5) . . ?
F12 C19 F10 105.7(7) . . ?
F12 C19 F11 111.0(7) . . ?
F12 C19 C6 115.4(5) . . ?
F10 C19 F11 102.9(6) . . ?
F10 C19 C6 111.4(6) . . ?
F11 C19 C6 109.5(6) . . ?
F24 C23 F22 101.7(5) . . ?
F24 C23 C12 113.3(4) . . ?
F22 C23 C12 111.9(5) . . ?
F23 C23 F24 111.2(6) . . ?
F23 C23 F22 105.5(6) . . ?
F23 C23 C12 112.5(5) . . ?
F9 C18 F8 106.1(5) . . ?
F9 C18 C4 111.5(6) . . ?
F7 C18 F9 109.3(7) . . ?
F7 C18 F8 105.2(7) . . ?
F7 C18 C4 112.7(5) . . ?
F8 C18 C4 111.7(6) . . ?
F14 C20 F15 108.8(7) . . ?
F14 C20 F13 106.0(8) . . ?
F14 C20 C7 113.9(6) . . ?
F15 C20 F13 101.8(8) . . ?
F15 C20 C7 115.0(6) . . ?
F13 C20 C7 110.3(6) . . ?
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
Ag5 Ag2 3.2915(6) . ?
Ag5 Ag6 2.8893(5) . ?
Ag5 N8 2.110(4) . ?
Ag5 C26 2.057(5) . ?
Ag3 Ag2 3.3594(5) . ?
Ag3 N4 2.104(4) . ?
Ag3 N5 2.103(4) . ?
Ag4 Ag6 3.3345(5) . ?
Ag4 N10 2.101(4) . ?
Ag4 N7 2.102(4) . ?
Ag1 Ag6 3.2901(5) . ?
Ag1 N1 2.095(4) . ?
Ag1 N6 2.093(4) . ?
Ag2 N3 2.154(4) . ?
Ag2 N2 2.154(4) . ?
Ag2 C26 2.608(4) . ?
Ag6 N9 2.113(4) . ?
Ag6 C26 2.174(4) . ?
Ag6 C27 2.612(5) . ?
F19 C22 1.344(7) . ?
F29 C25 1.340(7) . ?
F6 C17 1.311(8) . ?
F21 C22 1.344(7) . ?
F20 C22 1.328(7) . ?
F9 C18 1.327(7) . ?
F28 C25 1.329(7) . ?
F30 C25 1.348(7) . ?
F26 C24 1.317(6) . ?
F25 C24 1.343(7) . ?
N3 N4 1.350(6) . ?
N3 C4 1.344(6) . ?
F1 C16 1.328(8) . ?
N4 C6 1.345(7) . ?
F27 C24 1.344(6) . ?
N8 N7 1.356(6) . ?
N8 C12 1.343(6) . ?
N1 N2 1.359(6) . ?
N1 C1 1.339(6) . ?
N6 N5 1.356(6) . ?
N6 C9 1.335(6) . ?
N9 N10 1.359(6) . ?
N9 C13 1.358(6) . ?
F4 C17 1.335(7) . ?
N5 C7 1.345(7) . ?
N10 C15 1.349(6) . ?
F24 C23 1.321(7) . ?
N7 C10 1.351(6) . ?
N2 C3 1.342(6) . ?
F18 C21 1.343(9) . ?
F5 C17 1.331(9) . ?
F3 C16 1.330(8) . ?
F22 C23 1.335(8) . ?
F12 C19 1.255(8) . ?
F17 C21 1.306(8) . ?
F10 C19 1.330(8) . ?
F7 C18 1.305(9) . ?
F23 C23 1.296(6) . ?
F8 C18 1.339(9) . ?
C26 C27 1.234(7) . ?
C33 H33 0.9300 . ?
C33 C28 1.401(7) . ?
C33 C32 1.406(7) . ?
F11 C19 1.346(8) . ?
F16 C21 1.313(9) . ?
C10 C11 1.394(7) . ?
C10 C22 1.487(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.380(8) . ?
C5 C6 1.373(8) . ?
F2 C16 1.306(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(7) . ?
C28 C29 1.389(7) . ?
C28 C27 1.448(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.378(9) . ?
C9 C8 1.385(8) . ?
C9 C21 1.498(8) . ?
C15 C14 1.385(7) . ?
C15 C25 1.480(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.388(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(8) . ?
C4 C18 1.495(9) . ?
C6 C19 1.479(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.379(8) . ?
C2 C3 1.388(8) . ?
C12 C23 1.493(7) . ?
C1 C16 1.487(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.361(8) . ?
F14 C20 1.259(7) . ?
C3 C17 1.498(8) . ?
F15 C20 1.279(9) . ?
C13 C24 1.472(7) . ?
F13 C20 1.319(10) . ?
C31 H31 0.9300 . ?
C7 C20 1.495(9) . ?
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
Ag5 N8 N7 Ag4 -3.3(5) . . . . ?
Ag5 N8 N7 C10 -177.6(3) . . . . ?
Ag5 N8 C12 C11 178.0(4) . . . . ?
Ag5 N8 C12 C23 1.2(8) . . . . ?
Ag3 N4 C6 C5 176.0(4) . . . . ?
Ag3 N4 C6 C19 -6.3(8) . . . . ?
Ag3 N5 C7 C8 159.7(4) . . . . ?
Ag3 N5 C7 C20 -22.6(9) . . . . ?
Ag4 N10 C15 C14 170.0(4) . . . . ?
Ag4 N10 C15 C25 -10.8(8) . . . . ?
Ag4 N7 C10 C11 -174.5(4) . . . . ?
Ag4 N7 C10 C22 5.2(8) . . . . ?
Ag1 N1 N2 Ag2 11.8(4) . . . . ?
Ag1 N1 N2 C3 -164.3(3) . . . . ?
Ag1 N1 C1 C2 161.3(4) . . . . ?
Ag1 N1 C1 C16 -17.9(7) . . . . ?
Ag1 N6 N5 Ag3 16.2(5) . . . . ?
Ag1 N6 N5 C7 178.6(4) . . . . ?
Ag1 N6 C9 C8 -177.8(4) . . . . ?
Ag1 N6 C9 C21 -3.2(9) . . . . ?
Ag2 N3 N4 Ag3 9.1(4) . . . . ?
Ag2 N3 N4 C6 -174.0(3) . . . . ?
Ag2 N3 C4 C5 172.5(4) . . . . ?
Ag2 N3 C4 C18 -7.0(8) . . . . ?
Ag2 N2 C3 C2 -175.4(4) . . . . ?
Ag2 N2 C3 C17 3.0(8) . . . . ?
Ag2 C26 C27 Ag6 125.7(2) . . . . ?
Ag6 N9 N10 Ag4 8.0(5) . . . . ?
Ag6 N9 N10 C15 178.8(3) . . . . ?
Ag6 N9 C13 C14 -179.6(4) . . . . ?
Ag6 N9 C13 C24 -4.3(8) . . . . ?
N3 N4 C6 C5 -0.1(6) . . . . ?
N3 N4 C6 C19 177.6(5) . . . . ?
N3 C4 C18 F9 -172.0(5) . . . . ?
N3 C4 C18 F7 -48.6(9) . . . . ?
N3 C4 C18 F8 69.5(7) . . . . ?
N4 N3 C4 C5 -1.0(6) . . . . ?
N4 N3 C4 C18 179.6(5) . . . . ?
N4 C6 C19 F12 41.9(9) . . . . ?
N4 C6 C19 F10 -78.6(7) . . . . ?
N4 C6 C19 F11 168.1(6) . . . . ?
N8 N7 C10 C11 -1.1(6) . . . . ?
N8 N7 C10 C22 178.6(5) . . . . ?
N8 C12 C23 F24 -36.3(8) . . . . ?
N8 C12 C23 F22 77.9(7) . . . . ?
N8 C12 C23 F23 -163.5(6) . . . . ?
N1 N2 C3 C2 0.1(6) . . . . ?
N1 N2 C3 C17 178.4(5) . . . . ?
N1 C1 C16 F1 -31.4(8) . . . . ?
N1 C1 C16 F3 86.0(7) . . . . ?
N1 C1 C16 F2 -153.7(6) . . . . ?
N6 N5 C7 C8 -0.4(7) . . . . ?
N6 N5 C7 C20 177.4(6) . . . . ?
N6 C9 C8 C7 -1.0(7) . . . . ?
N6 C9 C21 F18 29.5(9) . . . . ?
N6 C9 C21 F17 148.3(7) . . . . ?
N6 C9 C21 F16 -88.9(8) . . . . ?
N9 N10 C15 C14 1.3(6) . . . . ?
N9 N10 C15 C25 -179.4(5) . . . . ?
N9 C13 C24 F26 152.7(5) . . . . ?
N9 C13 C24 F25 -88.4(6) . . . . ?
N9 C13 C24 F27 29.2(8) . . . . ?
N5 N6 C9 C8 0.8(7) . . . . ?
N5 N6 C9 C21 175.4(5) . . . . ?
N5 C7 C20 F14 173.8(8) . . . . ?
N5 C7 C20 F15 -59.6(10) . . . . ?
N5 C7 C20 F13 54.7(10) . . . . ?
N10 N9 C13 C14 -0.4(6) . . . . ?
N10 N9 C13 C24 174.9(5) . . . . ?
N10 C15 C14 C13 -1.5(6) . . . . ?
N10 C15 C25 F29 36.9(8) . . . . ?
N10 C15 C25 F28 158.5(5) . . . . ?
N10 C15 C25 F30 -82.3(6) . . . . ?
N7 N8 C12 C11 0.4(6) . . . . ?
N7 N8 C12 C23 -176.4(5) . . . . ?
N7 C10 C11 C12 1.3(6) . . . . ?
N7 C10 C22 F19 -25.4(8) . . . . ?
N7 C10 C22 F21 93.3(6) . . . . ?
N7 C10 C22 F20 -146.4(5) . . . . ?
N2 N1 C1 C2 0.7(6) . . . . ?
N2 N1 C1 C16 -178.4(5) . . . . ?
N2 C3 C17 F6 36.7(8) . . . . ?
N2 C3 C17 F4 157.0(6) . . . . ?
N2 C3 C17 F5 -83.2(7) . . . . ?
C33 C28 C29 C30 -0.6(8) . . . . ?
C33 C28 C27 Ag6 -12.4(6) . . . . ?
C33 C32 C31 C30 0.5(9) . . . . ?
C10 C11 C12 N8 -1.0(6) . . . . ?
C10 C11 C12 C23 175.4(6) . . . . ?
C5 C4 C18 F9 8.7(10) . . . . ?
C5 C4 C18 F7 132.0(7) . . . . ?
C5 C4 C18 F8 -109.8(7) . . . . ?
C5 C6 C19 F12 -140.9(8) . . . . ?
C5 C6 C19 F10 98.5(8) . . . . ?
C5 C6 C19 F11 -14.7(10) . . . . ?
C11 C10 C22 F19 154.3(6) . . . . ?
C11 C10 C22 F21 -87.0(7) . . . . ?
C11 C10 C22 F20 33.3(8) . . . . ?
C11 C12 C23 F24 147.5(6) . . . . ?
C11 C12 C23 F22 -98.2(7) . . . . ?
C11 C12 C23 F23 20.3(9) . . . . ?
C28 C33 C32 C31 -1.4(8) . . . . ?
C28 C29 C30 C31 -0.3(10) . . . . ?
C32 C33 C28 C29 1.5(7) . . . . ?
C32 C33 C28 C27 -176.9(4) . . . . ?
C9 N6 N5 Ag3 -162.6(4) . . . . ?
C9 N6 N5 C7 -0.2(6) . . . . ?
C9 C8 C7 N5 0.9(7) . . . . ?
C9 C8 C7 C20 -176.7(7) . . . . ?
C15 C14 C13 N9 1.1(6) . . . . ?
C15 C14 C13 C24 -173.7(6) . . . . ?
C14 C15 C25 F29 -143.9(6) . . . . ?
C14 C15 C25 F28 -22.4(9) . . . . ?
C14 C15 C25 F30 96.8(7) . . . . ?
C14 C13 C24 F26 -33.0(9) . . . . ?
C14 C13 C24 F25 85.9(7) . . . . ?
C14 C13 C24 F27 -156.5(6) . . . . ?
C29 C28 C27 Ag6 169.1(4) . . . . ?
C29 C30 C31 C32 0.4(10) . . . . ?
C4 N3 N4 Ag3 -176.2(3) . . . . ?
C4 N3 N4 C6 0.6(5) . . . . ?
C4 C5 C6 N4 -0.5(7) . . . . ?
C4 C5 C6 C19 -177.9(6) . . . . ?
C6 C5 C4 N3 0.9(7) . . . . ?
C6 C5 C4 C18 -179.7(6) . . . . ?
C25 C15 C14 C13 179.3(6) . . . . ?
C27 C28 C29 C30 177.8(5) . . . . ?
C2 C1 C16 F1 149.6(6) . . . . ?
C2 C1 C16 F3 -93.0(8) . . . . ?
C2 C1 C16 F2 27.4(10) . . . . ?
C2 C3 C17 F6 -145.4(6) . . . . ?
C2 C3 C17 F4 -25.1(10) . . . . ?
C2 C3 C17 F5 94.8(8) . . . . ?
C12 N8 N7 Ag4 174.8(3) . . . . ?
C12 N8 N7 C10 0.5(5) . . . . ?
C1 N1 N2 Ag2 175.7(3) . . . . ?
C1 N1 N2 C3 -0.5(5) . . . . ?
C1 C2 C3 N2 0.4(7) . . . . ?
C1 C2 C3 C17 -177.7(6) . . . . ?
C22 C10 C11 C12 -178.4(5) . . . . ?
C8 C9 C21 F18 -156.9(6) . . . . ?
C8 C9 C21 F17 -38.0(10) . . . . ?
C8 C9 C21 F16 84.7(8) . . . . ?
C8 C7 C20 F14 -8.8(12) . . . . ?
C8 C7 C20 F15 117.7(9) . . . . ?
C8 C7 C20 F13 -127.9(9) . . . . ?
C3 C2 C1 N1 -0.7(7) . . . . ?
C3 C2 C1 C16 178.4(6) . . . . ?
C13 N9 N10 Ag4 -171.4(3) . . . . ?
C13 N9 N10 C15 -0.5(5) . . . . ?
C21 C9 C8 C7 -175.2(6) . . . . ?
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 -0.906 0.000 0.000 1095.5 602.0 C6H14
