#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:41:11 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063624.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_7063624
loop_
_publ_author_name
'Yousefshahi, Mohammad Reza'
'Neshat, Abdollah'
'Tahmasebi, Elham'
'Eigner, Vaclav'
'Dusek, Michal'
'Osanlou, Farzaneh'
_publ_section_title
;
 Generation of high nuclearity silver(i) and gold(i) species using simple
 N-heterocyclic carbene complexes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3328
_journal_page_last               3333
_journal_paper_doi               10.1039/D4NJ05260A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C36 H84 Ag8 Cl2 O12 P6 S12'
_chemical_formula_sum            'C36 H84 Ag8 Cl2 O12 P6 S12'
_chemical_formula_weight         2213.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                111.746(3)
_cell_angle_beta                 105.302(3)
_cell_angle_gamma                108.565(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3361(3)
_cell_length_b                   13.4925(4)
_cell_length_c                   13.6587(5)
_cell_measurement_reflns_used    17392
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      3.12
_cell_volume                     1803.70(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_diffrn_ambient_temperature      120.01
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32147
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         2.59
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.72
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
  CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
  Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.0378
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.5417
_refine_ls_goodness_of_fit_ref   1.4786
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    248
_refine_ls_number_parameters     341
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0322
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.04P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                7502
_reflns_number_total             8886
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d4nj05260a2.cif
_cod_data_source_block           AN24
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063624--7063626.cif.
;
_cod_database_code               7063624
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.52405(2) 1.23270(2) 0.57652(2) Uani 0.01978(13) 2 1 d . . .
Ag2 Ag 0.29844(2) 0.84305(2) 0.27633(2) Uani 0.02021(13) 2 1 d . . .
Ag3 Ag 0.43419(2) 0.92076(2) 0.64745(2) Uani 0.01925(13) 2 1 d . . .
Ag4 Ag 0.21011(3) 1.00572(3) 0.50122(3) Uani 0.02798(15) 2 1 d . . .
Cl1 Cl 0.5 1 0.5 Uani 0.0162(5) 1 1 d . . .
Cl2 Cl -0 1 0.5 Uani 0.0687(14) 1 1 d . . .
S1a S 0.30068(8) 1.16961(7) 0.44892(7) Uani 0.0163(4) 2 1 d . . .
S2a S 0.33742(8) 0.99543(7) 0.20765(7) Uani 0.0157(4) 2 1 d . . .
S1b S 0.12956(8) 0.78514(7) 0.34155(8) Uani 0.0171(4) 2 1 d . . .
S2b S 0.31528(8) 0.69880(7) 0.49957(7) Uani 0.0163(4) 2 1 d . . .
S1c S 0.33339(8) 1.05136(7) 0.71000(7) Uani 0.0167(4) 2 1 d . . .
S2c S 0.61211(8) 1.30225(7) 0.79220(7) Uani 0.0171(4) 2 1 d . . .
P1a P 0.28567(8) 1.11890(7) 0.28575(7) Uani 0.0130(4) 2 1 d . . .
P1b P 0.14763(8) 0.66219(7) 0.38461(7) Uani 0.0136(4) 2 1 d . . .
P1c P 0.47380(8) 1.21849(7) 0.82807(7) Uani 0.0138(4) 2 1 d . . .
O1a O 0.1448(2) 1.0790(2) 0.2034(2) Uani 0.0180(11) 2 1 d . . .
O2a O 0.3643(2) 1.23052(19) 0.27763(19) Uani 0.0155(10) 2 1 d . . .
O1b O 0.0415(2) 0.6178(2) 0.4245(2) Uani 0.0174(11) 2 1 d . . .
O2b O 0.1116(2) 0.5435(2) 0.2728(2) Uani 0.0170(11) 2 1 d . . .
O1c O 0.4124(2) 1.3027(2) 0.8700(2) Uani 0.0189(11) 2 1 d . . .
O2c O 0.5469(2) 1.2230(2) 0.9444(2) Uani 0.0170(11) 2 1 d . . .
C1a C 0.0363(3) 0.9786(3) 0.1896(3) Uani 0.0209(16) 2 1 d . . .
C2a C -0.0273(4) 0.8826(3) 0.0629(4) Uani 0.036(2) 2 1 d . . .
C3a C -0.0473(4) 1.0293(4) 0.2262(4) Uani 0.039(2) 2 1 d . . .
C4a C 0.3663(3) 1.3490(3) 0.3308(3) Uani 0.0208(16) 2 1 d . . .
C5a C 0.2634(4) 1.3509(4) 0.2443(4) Uani 0.036(2) 2 1 d . . .
C6a C 0.4973(4) 1.4397(3) 0.3633(3) Uani 0.0279(18) 2 1 d . . .
C1b C 0.0225(3) 0.6951(3) 0.5206(3) Uani 0.0227(17) 2 1 d . . .
C2b C 0.0937(4) 0.6979(4) 0.6309(4) Uani 0.036(2) 2 1 d . . .
C3b C -0.1177(4) 0.6404(5) 0.4833(5) Uani 0.055(3) 2 1 d . . .
C4b C 0.0074(3) 0.4915(3) 0.1574(3) Uani 0.0221(16) 2 1 d . . .
C5b C -0.1170(4) 0.4142(5) 0.1521(4) Uani 0.054(3) 2 1 d . . .
C6b C 0.0431(4) 0.4208(4) 0.0703(3) Uani 0.034(2) 2 1 d . . .
C1c C 0.3356(3) 1.3299(3) 0.7920(3) Uani 0.0286(11) 2 0.556(12) d . 1 1
C1c' C 0.3356(3) 1.3299(3) 0.7920(3) Uani 0.0286(11) 2 0.444(12) d . 1 2
C2c C 0.3966(7) 1.4672(5) 0.8445(9) Uani 0.0286(11) 2 0.556(12) d . 1 1
C2c' C 0.4130(9) 1.4582(7) 0.8285(11) Uani 0.0286(11) 2 0.444(12) d . 1 2
C3c C 0.2012(7) 1.2827(7) 0.7753(9) Uani 0.0286(11) 2 0.556(12) d . 1 1
C3c' C 0.2235(9) 1.3171(9) 0.8292(11) Uani 0.0286(11) 2 0.444(12) d . 1 2
C4c C 0.4863(3) 1.1518(3) 0.9925(3) Uani 0.0219(16) 2 1 d . . .
C5c C 0.3936(4) 1.1881(4) 1.0279(4) Uani 0.033(2) 2 1 d . . .
C6c C 0.5953(4) 1.1743(4) 1.0943(4) Uani 0.035(2) 2 1 d . . .
H1c1a H 0.058927 0.943552 0.236309 Uiso 0.0251 2 1 d . . .
H1c2a H -0.096914 0.81399 0.050212 Uiso 0.0432 2 1 d . . .
H2c2a H -0.058263 0.913615 0.014995 Uiso 0.0432 2 1 d . . .
H3c2a H 0.032846 0.859011 0.042601 Uiso 0.0432 2 1 d . . .
H1c3a H -0.12445 0.965186 0.209546 Uiso 0.0464 2 1 d . . .
H2c3a H -0.004075 1.08605 0.308591 Uiso 0.0464 2 1 d . . .
H3c3a H -0.066914 1.069203 0.183893 Uiso 0.0464 2 1 d . . .
H1c4a H 0.350053 1.366522 0.398701 Uiso 0.0249 2 1 d . . .
H1c5a H 0.261107 1.425751 0.280435 Uiso 0.0426 2 1 d . . .
H2c5a H 0.280419 1.34281 0.177811 Uiso 0.0426 2 1 d . . .
H3c5a H 0.18308 1.285274 0.219312 Uiso 0.0426 2 1 d . . .
H1c6a H 0.50133 1.517794 0.387964 Uiso 0.0335 2 1 d . . .
H2c6a H 0.558402 1.442331 0.425996 Uiso 0.0335 2 1 d . . .
H3c6a H 0.515845 1.416788 0.296701 Uiso 0.0335 2 1 d . . .
H1c1b H 0.054166 0.776966 0.536654 Uiso 0.0272 2 1 d . . .
H1c2b H 0.075957 0.742074 0.692586 Uiso 0.0428 2 1 d . . .
H2c2b H 0.067245 0.617029 0.61716 Uiso 0.0428 2 1 d . . .
H3c2b H 0.183176 0.736393 0.653059 Uiso 0.0428 2 1 d . . .
H1c3b H -0.135357 0.68751 0.543446 Uiso 0.0656 2 1 d . . .
H2c3b H -0.159011 0.639003 0.412261 Uiso 0.0656 2 1 d . . .
H3c3b H -0.148649 0.559624 0.470391 Uiso 0.0656 2 1 d . . .
H1c4b H -0.004985 0.551739 0.141612 Uiso 0.0265 2 1 d . . .
H1c5b H -0.182865 0.373098 0.074089 Uiso 0.0644 2 1 d . . .
H2c5b H -0.107661 0.356075 0.173457 Uiso 0.0644 2 1 d . . .
H3c5b H -0.139042 0.464511 0.205486 Uiso 0.0644 2 1 d . . .
H1c6b H -0.028385 0.372357 -0.005184 Uiso 0.0405 2 1 d . . .
H2c6b H 0.112373 0.474939 0.06649 Uiso 0.0405 2 1 d . . .
H3c6b H 0.068171 0.369579 0.093575 Uiso 0.0405 2 1 d . . .
H1c4c H 0.436605 1.067521 0.935867 Uiso 0.0263 2 1 d . . .
H1c5c H 0.361004 1.144779 1.06428 Uiso 0.0395 2 1 d . . .
H2c5c H 0.435724 1.273093 1.082202 Uiso 0.0395 2 1 d . . .
H3c5c H 0.324947 1.1697 0.959942 Uiso 0.0395 2 1 d . . .
H1c6c H 0.562921 1.130241 1.130218 Uiso 0.0419 2 1 d . . .
H2c6c H 0.650723 1.148248 1.06705 Uiso 0.0419 2 1 d . . .
H3c6c H 0.641492 1.258871 1.150592 Uiso 0.0419 2 1 d . . .
H1c1c H 0.333472 1.290869 0.71628 Uiso 0.0343 2 0.556(12) d . 1 1
H1c1c' H 0.308539 1.28152 0.709685 Uiso 0.0343 2 0.444(12) d . 1 2
H1c2c H 0.354628 1.486523 0.789761 Uiso 0.0343 2 0.556(12) d . 1 1
H2c2c H 0.3886 1.503056 0.915642 Uiso 0.0343 2 0.556(12) d . 1 1
H3c2c H 0.48484 1.497818 0.860857 Uiso 0.0343 2 0.556(12) d . 1 1
H1c2c' H 0.357873 1.49291 0.813807 Uiso 0.0343 2 0.444(12) d . 1 2
H2c2c' H 0.468895 1.501825 0.910519 Uiso 0.0343 2 0.444(12) d . 1 2
H3c2c' H 0.462099 1.462764 0.784827 Uiso 0.0343 2 0.444(12) d . 1 2
H1c3c H 0.155091 1.19829 0.7186 Uiso 0.0343 2 0.556(12) d . 1 1
H2c3c H 0.199044 1.294382 0.848327 Uiso 0.0343 2 0.556(12) d . 1 1
H3c3c H 0.163081 1.325035 0.748105 Uiso 0.0343 2 0.556(12) d . 1 1
H1c3c' H 0.178284 1.235615 0.811761 Uiso 0.0343 2 0.444(12) d . 1 2
H2c3c' H 0.257195 1.370691 0.911666 Uiso 0.0343 2 0.444(12) d . 1 2
H3c3c' H 0.166693 1.337196 0.78693 Uiso 0.0343 2 0.444(12) d . 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ag -0.8971 1.1015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Ag1 S1a . . . 96.38(2) ?
Cl1 Ag1 S2b . . 2_676 95.80(2) ?
Cl1 Ag1 S2c . . . 96.93(3) ?
S1a Ag1 S2b . . 2_676 114.77(4) ?
S1a Ag1 S2c . . . 125.27(4) ?
S2b Ag1 S2c 2_676 . . 116.27(3) ?
Cl1 Ag2 S2a . . . 95.122(16) ?
Cl1 Ag2 S1b . . . 96.66(2) ?
Cl1 Ag2 S2c . . 2_676 96.282(19) ?
S2a Ag2 S1b . . . 124.25(4) ?
S2a Ag2 S2c . . 2_676 114.02(4) ?
S1b Ag2 S2c . . 2_676 118.45(4) ?
Cl1 Ag3 S2a . . 2_676 94.91(3) ?
Cl1 Ag3 S2b . . . 96.81(3) ?
Cl1 Ag3 S1c . . . 96.16(3) ?
S2a Ag3 S2b 2_676 . . 117.73(3) ?
S2a Ag3 S1c 2_676 . . 114.02(3) ?
S2b Ag3 S1c . . . 125.00(3) ?
Cl2 Ag4 S1a . . . 104.82(3) ?
Cl2 Ag4 S1b . . . 100.50(2) ?
Cl2 Ag4 S1c . . . 102.67(3) ?
S1a Ag4 S1b . . . 115.78(3) ?
S1a Ag4 S1c . . . 116.74(3) ?
S1b Ag4 S1c . . . 113.41(4) ?
Ag1 Cl1 Ag1 . . 2_676 180 ?
Ag1 Cl1 Ag2 . . . 109.311(10) ?
Ag1 Cl1 Ag2 . . 2_676 70.689(10) ?
Ag1 Cl1 Ag3 . . . 108.235(10) ?
Ag1 Cl1 Ag3 . . 2_676 71.765(10) ?
Ag1 Cl1 Ag2 2_676 . . 70.689(10) ?
Ag1 Cl1 Ag2 2_676 . 2_676 109.311(10) ?
Ag1 Cl1 Ag3 2_676 . . 71.765(10) ?
Ag1 Cl1 Ag3 2_676 . 2_676 108.235(10) ?
Ag2 Cl1 Ag2 . . 2_676 180 ?
Ag2 Cl1 Ag3 . . . 106.581(9) ?
Ag2 Cl1 Ag3 . . 2_676 73.419(9) ?
Ag2 Cl1 Ag3 2_676 . . 73.419(9) ?
Ag2 Cl1 Ag3 2_676 . 2_676 106.581(9) ?
Ag3 Cl1 Ag3 . . 2_676 180 ?
Ag4 Cl2 Ag4 . . 2_576 180 ?
Ag1 S1a Ag4 . . . 92.46(4) ?
Ag1 S1a P1a . . . 107.11(5) ?
Ag4 S1a P1a . . . 118.95(4) ?
Ag2 S2a Ag3 . . 2_676 82.30(3) ?
Ag2 S2a P1a . . . 110.21(6) ?
Ag3 S2a P1a 2_676 . . 103.50(3) ?
Ag2 S1b Ag4 . . . 93.39(3) ?
Ag2 S1b P1b . . . 105.05(5) ?
Ag4 S1b P1b . . . 121.24(5) ?
Ag1 S2b Ag3 2_676 . . 80.49(3) ?
Ag1 S2b P1b 2_676 . . 105.87(6) ?
Ag3 S2b P1b . . . 109.10(5) ?
Ag3 S1c Ag4 . . . 93.95(3) ?
Ag3 S1c P1c . . . 107.32(5) ?
Ag4 S1c P1c . . . 118.77(6) ?
Ag1 S2c Ag2 . . 2_676 79.47(3) ?
Ag1 S2c P1c . . . 109.32(4) ?
Ag2 S2c P1c 2_676 . . 105.76(5) ?
S1a P1a S2a . . . 121.60(7) ?
S1a P1a O1a . . . 107.94(12) ?
S1a P1a O2a . . . 110.71(9) ?
S2a P1a O1a . . . 108.95(10) ?
S2a P1a O2a . . . 103.63(12) ?
O1a P1a O2a . . . 102.32(16) ?
S1b P1b S2b . . . 120.74(5) ?
S1b P1b O1b . . . 108.56(13) ?
S1b P1b O2b . . . 110.56(13) ?
S2b P1b O1b . . . 109.40(12) ?
S2b P1b O2b . . . 103.81(12) ?
O1b P1b O2b . . . 102.16(13) ?
S1c P1c S2c . . . 121.27(6) ?
S1c P1c O1c . . . 108.33(9) ?
S1c P1c O2c . . . 110.50(10) ?
S2c P1c O1c . . . 108.78(12) ?
S2c P1c O2c . . . 104.27(11) ?
O1c P1c O2c . . . 101.99(16) ?
P1a O1a C1a . . . 121.0(3) ?
P1a O2a C4a . . . 124.6(3) ?
P1b O1b C1b . . . 125.7(2) ?
P1b O2b C4b . . . 124.5(3) ?
P1c O1c C1c . . . 122.9(3) ?
P1c O1c C1c' . . . 122.9(3) ?
C1c O1c C1c' . . . 0 ?
P1c O2c C4c . . . 124.26(19) ?
O1a C1a C2a . . . 106.4(4) ?
O1a C1a C3a . . . 106.5(3) ?
O1a C1a H1c1a . . . 114.61 ?
C2a C1a C3a . . . 113.1(3) ?
C2a C1a H1c1a . . . 108.18 ?
C3a C1a H1c1a . . . 108.1 ?
C1a C2a H1c2a . . . 109.47 ?
C1a C2a H2c2a . . . 109.47 ?
C1a C2a H3c2a . . . 109.47 ?
H1c2a C2a H2c2a . . . 109.47 ?
H1c2a C2a H3c2a . . . 109.47 ?
H2c2a C2a H3c2a . . . 109.47 ?
C1a C3a H1c3a . . . 109.47 ?
C1a C3a H2c3a . . . 109.47 ?
C1a C3a H3c3a . . . 109.47 ?
H1c3a C3a H2c3a . . . 109.47 ?
H1c3a C3a H3c3a . . . 109.47 ?
H2c3a C3a H3c3a . . . 109.47 ?
O2a C4a C5a . . . 109.4(2) ?
O2a C4a C6a . . . 105.1(3) ?
O2a C4a H1c4a . . . 113.52 ?
C5a C4a C6a . . . 112.8(4) ?
C5a C4a H1c4a . . . 105.9 ?
C6a C4a H1c4a . . . 110.16 ?
C4a C5a H1c5a . . . 109.47 ?
C4a C5a H2c5a . . . 109.47 ?
C4a C5a H3c5a . . . 109.47 ?
H1c5a C5a H2c5a . . . 109.47 ?
H1c5a C5a H3c5a . . . 109.47 ?
H2c5a C5a H3c5a . . . 109.47 ?
C4a C6a H1c6a . . . 109.47 ?
C4a C6a H2c6a . . . 109.47 ?
C4a C6a H3c6a . . . 109.47 ?
H1c6a C6a H2c6a . . . 109.47 ?
H1c6a C6a H3c6a . . . 109.47 ?
H2c6a C6a H3c6a . . . 109.47 ?
O1b C1b C2b . . . 108.7(4) ?
O1b C1b C3b . . . 106.1(3) ?
O1b C1b H1c1b . . . 113.24 ?
C2b C1b C3b . . . 112.4(5) ?
C2b C1b H1c1b . . . 107.01 ?
C3b C1b H1c1b . . . 109.55 ?
C1b C2b H1c2b . . . 109.47 ?
C1b C2b H2c2b . . . 109.47 ?
C1b C2b H3c2b . . . 109.47 ?
H1c2b C2b H2c2b . . . 109.47 ?
H1c2b C2b H3c2b . . . 109.47 ?
H2c2b C2b H3c2b . . . 109.47 ?
C1b C3b H1c3b . . . 109.47 ?
C1b C3b H2c3b . . . 109.47 ?
C1b C3b H3c3b . . . 109.47 ?
H1c3b C3b H2c3b . . . 109.47 ?
H1c3b C3b H3c3b . . . 109.47 ?
H2c3b C3b H3c3b . . . 109.47 ?
O2b C4b C5b . . . 109.7(4) ?
O2b C4b C6b . . . 105.9(3) ?
O2b C4b H1c4b . . . 112.78 ?
C5b C4b C6b . . . 112.6(3) ?
C5b C4b H1c4b . . . 106.04 ?
C6b C4b H1c4b . . . 109.9 ?
C4b C5b H1c5b . . . 109.47 ?
C4b C5b H2c5b . . . 109.47 ?
C4b C5b H3c5b . . . 109.47 ?
H1c5b C5b H2c5b . . . 109.47 ?
H1c5b C5b H3c5b . . . 109.47 ?
H2c5b C5b H3c5b . . . 109.47 ?
C4b C6b H1c6b . . . 109.47 ?
C4b C6b H2c6b . . . 109.47 ?
C4b C6b H3c6b . . . 109.47 ?
H1c6b C6b H2c6b . . . 109.47 ?
H1c6b C6b H3c6b . . . 109.47 ?
H2c6b C6b H3c6b . . . 109.47 ?
O1c C1c C2c . . . 108.1(4) ?
O1c C1c C3c . . . 112.6(6) ?
O1c C1c H1c1c . . . 108.44 ?
C2c C1c C3c . . . 109.8(6) ?
C2c C1c H1c1c . . . 111.28 ?
C3c C1c H1c1c . . . 106.65 ?
O1c C1c' C2c' . . . 106.5(5) ?
O1c C1c' C3c' . . . 100.4(6) ?
O1c C1c' H1c1c' . . . 116.95 ?
C2c' C1c' C3c' . . . 109.7(7) ?
C2c' C1c' H1c1c' . . . 108.7 ?
C3c' C1c' H1c1c' . . . 114.08 ?
C1c C2c H1c2c . . . 109.47 ?
C1c C2c H2c2c . . . 109.47 ?
C1c C2c H3c2c . . . 109.47 ?
H1c2c C2c H2c2c . . . 109.47 ?
H1c2c C2c H3c2c . . . 109.47 ?
H2c2c C2c H3c2c . . . 109.47 ?
C1c' C2c' H1c2c' . . . 109.47 ?
C1c' C2c' H2c2c' . . . 109.47 ?
C1c' C2c' H3c2c' . . . 109.47 ?
H1c2c' C2c' H2c2c' . . . 109.47 ?
H1c2c' C2c' H3c2c' . . . 109.47 ?
H2c2c' C2c' H3c2c' . . . 109.47 ?
C1c C3c H1c3c . . . 109.47 ?
C1c C3c H2c3c . . . 109.47 ?
C1c C3c H3c3c . . . 109.47 ?
H1c3c C3c H2c3c . . . 109.47 ?
H1c3c C3c H3c3c . . . 109.47 ?
H2c3c C3c H3c3c . . . 109.47 ?
C1c' C3c' H1c3c' . . . 109.47 ?
C1c' C3c' H2c3c' . . . 109.47 ?
C1c' C3c' H3c3c' . . . 109.47 ?
H1c3c' C3c' H2c3c' . . . 109.47 ?
H1c3c' C3c' H3c3c' . . . 109.47 ?
H2c3c' C3c' H3c3c' . . . 109.47 ?
O2c C4c C5c . . . 111.6(4) ?
O2c C4c C6c . . . 104.7(3) ?
O2c C4c H1c4c . . . 112.41 ?
C5c C4c C6c . . . 112.6(4) ?
C5c C4c H1c4c . . . 104.41 ?
C6c C4c H1c4c . . . 111.35 ?
C4c C5c H1c5c . . . 109.47 ?
C4c C5c H2c5c . . . 109.47 ?
C4c C5c H3c5c . . . 109.47 ?
H1c5c C5c H2c5c . . . 109.47 ?
H1c5c C5c H3c5c . . . 109.47 ?
H2c5c C5c H3c5c . . . 109.47 ?
C4c C6c H1c6c . . . 109.47 ?
C4c C6c H2c6c . . . 109.47 ?
C4c C6c H3c6c . . . 109.47 ?
H1c6c C6c H2c6c . . . 109.47 ?
H1c6c C6c H3c6c . . . 109.47 ?
H2c6c C6c H3c6c . . . 109.47 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 Cl1 . . 2.8017(4) ?
Ag1 S1a . . 2.4955(9) ?
Ag1 S2b . 2_676 2.5485(11) ?
Ag1 S2c . . 2.5205(10) ?
Ag2 Cl1 . . 2.8008(4) ?
Ag2 S2a . . 2.5250(12) ?
Ag2 S1b . . 2.4906(11) ?
Ag2 S2c . 2_676 2.5496(11) ?
Ag3 Cl1 . . 2.7864(4) ?
Ag3 S2a . 2_676 2.5502(9) ?
Ag3 S2b . . 2.5213(8) ?
Ag3 S1c . . 2.4943(11) ?
Ag4 Cl2 . . 2.5638(4) ?
Ag4 S1a . . 2.5821(12) ?
Ag4 S1b . . 2.6009(9) ?
Ag4 S1c . . 2.5763(10) ?
S1a P1a . . 2.0103(14) ?
S2a P1a . . 2.0100(15) ?
S1b P1b . . 2.0092(16) ?
S2b P1b . . 2.0119(13) ?
S1c P1c . . 2.0075(9) ?
S2c P1c . . 2.0130(15) ?
P1a O1a . . 1.581(3) ?
P1a O2a . . 1.572(3) ?
P1b O1b . . 1.578(3) ?
P1b O2b . . 1.572(2) ?
P1c O1c . . 1.577(3) ?
P1c O2c . . 1.574(3) ?
O1a C1a . . 1.478(5) ?
O2a C4a . . 1.479(5) ?
O1b C1b . . 1.472(5) ?
O2b C4b . . 1.472(4) ?
O1c C1c . . 1.465(6) ?
O1c C1c' . . 1.465(6) ?
O2c C4c . . 1.477(6) ?
C1a C2a . . 1.505(5) ?
C1a C3a . . 1.499(7) ?
C1a H1c1a . . 0.96 ?
C2a H1c2a . . 0.96 ?
C2a H2c2a . . 0.96 ?
C2a H3c2a . . 0.96 ?
C3a H1c3a . . 0.96 ?
C3a H2c3a . . 0.96 ?
C3a H3c3a . . 0.96 ?
C4a C5a . . 1.503(7) ?
C4a C6a . . 1.506(5) ?
C4a H1c4a . . 0.96 ?
C5a H1c5a . . 0.96 ?
C5a H2c5a . . 0.96 ?
C5a H3c5a . . 0.96 ?
C6a H1c6a . . 0.96 ?
C6a H2c6a . . 0.96 ?
C6a H3c6a . . 0.96 ?
C1b C2b . . 1.510(7) ?
C1b C3b . . 1.497(6) ?
C1b H1c1b . . 0.96 ?
C2b H1c2b . . 0.96 ?
C2b H2c2b . . 0.96 ?
C2b H3c2b . . 0.96 ?
C3b H1c3b . . 0.96 ?
C3b H2c3b . . 0.96 ?
C3b H3c3b . . 0.96 ?
C4b C5b . . 1.522(7) ?
C4b C6b . . 1.490(7) ?
C4b H1c4b . . 0.96 ?
C5b H1c5b . . 0.96 ?
C5b H2c5b . . 0.96 ?
C5b H3c5b . . 0.96 ?
C6b H1c6b . . 0.96 ?
C6b H2c6b . . 0.96 ?
C6b H3c6b . . 0.96 ?
C1c C2c . . 1.534(8) ?
C1c C3c . . 1.492(10) ?
C1c H1c1c . . 0.96 ?
C1c' C2c' . . 1.488(10) ?
C1c' C3c' . . 1.576(14) ?
C1c' H1c1c' . . 0.96 ?
C2c H1c2c . . 0.96 ?
C2c H2c2c . . 0.96 ?
C2c H3c2c . . 0.96 ?
C2c' H1c2c' . . 0.96 ?
C2c' H2c2c' . . 0.96 ?
C2c' H3c2c' . . 0.96 ?
C3c H1c3c . . 0.96 ?
C3c H2c3c . . 0.96 ?
C3c H3c3c . . 0.96 ?
C3c' H1c3c' . . 0.96 ?
C3c' H2c3c' . . 0.96 ?
C3c' H3c3c' . . 0.96 ?
C4c C5c . . 1.502(7) ?
C4c C6c . . 1.508(6) ?
C4c H1c4c . . 0.96 ?
C5c H1c5c . . 0.96 ?
C5c H2c5c . . 0.96 ?
C5c H3c5c . . 0.96 ?
C6c H1c6c . . 0.96 ?
C6c H2c6c . . 0.96 ?
C6c H3c6c . . 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
C2c . C1c . C3c . 109.47 0.1
C2c' . C1c . C3c' . 109.47 0.1
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
C1c . C2c . 1 0.01
C1c . C3c . 1 0.01
C1c . C2c' . 1 0.01
C1c . C3c' . 1 0.01
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
