#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:04:06 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129535.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_7129535
loop_
_publ_author_name
'He, Jiao'
'Deng, Cheng-Long'
'Sun, Cun-Fa'
'Zhang, Xiao-Xiao'
'Cui, Ying'
'Wu, Sheng-Hui'
'Luo, Geng-Geng'
_publ_section_title
;
 Controllable spontaneous resolution in ultrasmall Cu-Ag bimetallic
 cluster ion pairs from achiral components.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1577
_journal_page_last               1580
_journal_paper_doi               10.1039/d1cc05135k
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C24 H54 Ag3 Cu2 S6, C24 H20 P'
_chemical_formula_sum            'C48 H74 Ag3 Cu2 P S6'
_chemical_formula_weight         1325.09
_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             2021-12-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-18 deposited with the CCDC.	2021-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.801(4)
_cell_angle_beta                 93.205(4)
_cell_angle_gamma                97.260(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5420(7)
_cell_length_b                   12.5516(7)
_cell_length_c                   19.3067(10)
_cell_measurement_reflns_used    8918
_cell_measurement_temperature    190.01(10)
_cell_measurement_theta_max      28.8020
_cell_measurement_theta_min      2.3950
_cell_volume                     2916.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  32.00   1.00   10.00    --   15.49 -57.00 -90.00   81
  2  ω     -6.00  54.00   1.00   10.00    --   15.49 -99.00   0.00   60
  3  ω    -21.00  23.00   1.00   10.00    --  -16.28 -99.00-180.00   44
  4  ω    -23.00  50.00   1.00   10.00    --  -16.28  38.00-180.00   73
  5  ω    -25.00  51.00   1.00   10.00    --  -16.28  77.00  30.00   76
  6  ω     -1.00  76.00   1.00   10.00    --   15.49  57.00 120.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0371819000
_diffrn_orient_matrix_UB_12      0.0120077000
_diffrn_orient_matrix_UB_13      -0.0251393000
_diffrn_orient_matrix_UB_21      0.0020659000
_diffrn_orient_matrix_UB_22      -0.0523624000
_diffrn_orient_matrix_UB_23      -0.0236111000
_diffrn_orient_matrix_UB_31      -0.0434700000
_diffrn_orient_matrix_UB_32      -0.0239159000
_diffrn_orient_matrix_UB_33      0.0159128000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.481
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (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    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         13552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0536
_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)+(0.0703P)²+7.1404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10152
_reflns_number_total             13552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05135k2.cif
_cod_data_source_block           2076941
_cod_depositor_comments
'Adding full bibliography for 7129533--7129538.cif.'
_cod_database_code               7129535
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
1.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-03-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.862
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.54624(4) 0.32575(4) 0.23994(2) 0.04194(14) Uani 1 1 d . . . . .
Ag2 Ag 0.83005(4) 0.41269(4) 0.26105(3) 0.03989(13) Uani 1 1 d . . . . .
Ag3 Ag 0.73009(4) 0.18580(4) 0.31317(2) 0.03605(12) Uani 1 1 d . . . . .
Cu1 Cu 0.72471(5) 0.21408(5) 0.16244(3) 0.02358(14) Uani 1 1 d . . . . .
Cu2 Cu 0.67183(5) 0.41072(5) 0.37815(3) 0.02550(15) Uani 1 1 d . . . . .
S1 S 0.56339(10) 0.24502(10) 0.12259(7) 0.0257(3) Uani 1 1 d . . . . .
S2 S 0.87382(11) 0.32215(11) 0.14746(7) 0.0272(3) Uani 1 1 d . . . . .
S3 S 0.74565(10) 0.06327(11) 0.20221(7) 0.0261(3) Uani 1 1 d . . . . .
S4 S 0.49843(11) 0.42183(11) 0.34673(7) 0.0281(3) Uani 1 1 d . . . . .
S5 S 0.70617(11) 0.27524(11) 0.43098(7) 0.0284(3) Uani 1 1 d . . . . .
S6 S 0.81529(11) 0.53333(12) 0.37059(8) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.5675(4) 0.3610(4) 0.0791(3) 0.0221(10) Uani 1 1 d . . . . .
C2 C 0.4509(4) 0.3676(5) 0.0538(3) 0.0347(13) Uani 1 1 d . . . . .
H2A H 0.423443 0.302549 0.016651 0.052 Uiso 1 1 calc R U . . .
H2B H 0.449276 0.432231 0.035597 0.052 Uiso 1 1 calc R U . . .
H2C H 0.407114 0.372097 0.093320 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6337(5) 0.3350(5) 0.0140(3) 0.0327(12) Uani 1 1 d . . . . .
H3A H 0.707409 0.334646 0.030121 0.049 Uiso 1 1 calc R U . . .
H3B H 0.630293 0.390560 -0.012344 0.049 Uiso 1 1 calc R U . . .
H3C H 0.604641 0.263631 -0.016267 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6174(4) 0.4716(4) 0.1291(3) 0.0280(11) Uani 1 1 d . . . . .
H4A H 0.575542 0.488486 0.169478 0.042 Uiso 1 1 calc R U . . .
H4B H 0.618050 0.529010 0.103946 0.042 Uiso 1 1 calc R U . . .
H4C H 0.689929 0.466981 0.145515 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9993(4) 0.2629(4) 0.1605(3) 0.0285(11) Uani 1 1 d . . . . .
C6 C 1.0925(5) 0.3446(6) 0.1511(4) 0.0475(16) Uani 1 1 d . . . . .
H6A H 1.082120 0.360327 0.105092 0.071 Uiso 1 1 calc R U . . .
H6B H 1.158344 0.313839 0.154217 0.071 Uiso 1 1 calc R U . . .
H6C H 1.096511 0.411938 0.187996 0.071 Uiso 1 1 calc R U . . .
C7 C 1.0126(5) 0.2425(6) 0.2353(3) 0.0402(14) Uani 1 1 d . . . . .
H7A H 1.015718 0.311284 0.270664 0.060 Uiso 1 1 calc R U . . .
H7B H 1.078106 0.211905 0.240564 0.060 Uiso 1 1 calc R U . . .
H7C H 0.952335 0.191371 0.241489 0.060 Uiso 1 1 calc R U . . .
C8 C 0.9929(5) 0.1537(5) 0.1035(3) 0.0404(14) Uani 1 1 d . . . . .
H8A H 0.933914 0.102042 0.110862 0.061 Uiso 1 1 calc R U . . .
H8B H 1.059094 0.123608 0.107172 0.061 Uiso 1 1 calc R U . . .
H8C H 0.981715 0.166773 0.056857 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6226(4) -0.0410(4) 0.1870(3) 0.0254(11) Uani 1 1 d . . . . .
C10 C 0.6525(6) -0.1371(5) 0.2152(4) 0.0507(18) Uani 1 1 d . . . . .
H10A H 0.714695 -0.162310 0.193370 0.076 Uiso 1 1 calc R U . . .
H10B H 0.593195 -0.196497 0.203833 0.076 Uiso 1 1 calc R U . . .
H10C H 0.668580 -0.113244 0.266177 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5308(5) 0.0058(5) 0.2257(4) 0.0410(15) Uani 1 1 d . . . . .
H11A H 0.548331 0.020733 0.276498 0.061 Uiso 1 1 calc R U . . .
H11B H 0.466203 -0.046925 0.212163 0.061 Uiso 1 1 calc R U . . .
H11C H 0.519646 0.073345 0.213149 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5904(6) -0.0766(6) 0.1067(3) 0.0498(17) Uani 1 1 d . . . . .
H12A H 0.568131 -0.015232 0.090872 0.075 Uiso 1 1 calc R U . . .
H12B H 0.531802 -0.136740 0.096667 0.075 Uiso 1 1 calc R U . . .
H12C H 0.650904 -0.100219 0.082013 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3986(4) 0.3259(4) 0.3781(3) 0.0267(11) Uani 1 1 d . . . . .
C14 C 0.4020(6) 0.3694(6) 0.4605(3) 0.0483(17) Uani 1 1 d . . . . .
H14A H 0.471397 0.364121 0.482007 0.072 Uiso 1 1 calc R U . . .
H14B H 0.346904 0.325605 0.478419 0.072 Uiso 1 1 calc R U . . .
H14C H 0.389902 0.445389 0.472026 0.072 Uiso 1 1 calc R U . . .
C15 C 0.4218(5) 0.2083(4) 0.3597(3) 0.0340(13) Uani 1 1 d . . . . .
H15A H 0.416221 0.180555 0.308602 0.051 Uiso 1 1 calc R U . . .
H15B H 0.370640 0.163153 0.379694 0.051 Uiso 1 1 calc R U . . .
H15C H 0.493454 0.205960 0.379051 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2879(5) 0.3293(5) 0.3434(4) 0.0420(15) Uani 1 1 d . . . . .
H16A H 0.270979 0.403580 0.356643 0.063 Uiso 1 1 calc R U . . .
H16B H 0.234842 0.280542 0.359364 0.063 Uiso 1 1 calc R U . . .
H16C H 0.287782 0.305925 0.292314 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8386(4) 0.3072(5) 0.4852(3) 0.0289(11) Uani 1 1 d . . . . .
C18 C 0.8363(6) 0.4143(6) 0.5416(3) 0.0478(17) Uani 1 1 d . . . . .
H18A H 0.829284 0.473275 0.518582 0.072 Uiso 1 1 calc R U . . .
H18B H 0.902125 0.432003 0.572510 0.072 Uiso 1 1 calc R U . . .
H18C H 0.776150 0.405422 0.569341 0.072 Uiso 1 1 calc R U . . .
C19 C 0.9329(4) 0.3199(5) 0.4405(3) 0.0317(12) Uani 1 1 d . . . . .
H19A H 0.931810 0.252717 0.403896 0.048 Uiso 1 1 calc R U . . .
H19B H 0.999334 0.334495 0.470616 0.048 Uiso 1 1 calc R U . . .
H19C H 0.927318 0.380354 0.418690 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8451(5) 0.2095(6) 0.5192(4) 0.0468(17) Uani 1 1 d . . . . .
H20A H 0.787647 0.205151 0.549713 0.070 Uiso 1 1 calc R U . . .
H20B H 0.913213 0.220188 0.546960 0.070 Uiso 1 1 calc R U . . .
H20C H 0.838342 0.142024 0.482216 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7851(4) 0.6636(4) 0.3495(3) 0.0277(11) Uani 1 1 d . . . . .
C22 C 0.8234(5) 0.7566(5) 0.4158(4) 0.0465(16) Uani 1 1 d . . . . .
H22A H 0.785781 0.742964 0.455458 0.070 Uiso 1 1 calc R U . . .
H22B H 0.809144 0.825858 0.407089 0.070 Uiso 1 1 calc R U . . .
H22C H 0.899541 0.759696 0.426661 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6660(5) 0.6590(5) 0.3314(3) 0.0340(13) Uani 1 1 d . . . . .
H23A H 0.642305 0.600277 0.289360 0.051 Uiso 1 1 calc R U . . .
H23B H 0.652237 0.728305 0.322546 0.051 Uiso 1 1 calc R U . . .
H23C H 0.627398 0.645372 0.370711 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8460(6) 0.6833(5) 0.2864(4) 0.0482(18) Uani 1 1 d . . . . .
H24A H 0.921531 0.681857 0.296714 0.072 Uiso 1 1 calc R U . . .
H24B H 0.835848 0.754214 0.278629 0.072 Uiso 1 1 calc R U . . .
H24C H 0.819068 0.626195 0.244178 0.072 Uiso 1 1 calc R U . . .
P1 P 0.87763(10) 0.16850(10) 0.81186(7) 0.0194(3) Uani 1 1 d . . . . .
C25 C 0.9942(4) 0.2442(4) 0.8685(3) 0.0227(10) Uani 1 1 d . . . . .
C26 C 1.0602(4) 0.1868(5) 0.9032(3) 0.0302(12) Uani 1 1 d . . . . .
H26 H 1.044306 0.110309 0.895606 0.036 Uiso 1 1 calc R U . . .
C27 C 1.1485(5) 0.2440(5) 0.9486(3) 0.0378(14) Uani 1 1 d . . . . .
H27 H 1.192263 0.206546 0.971990 0.045 Uiso 1 1 calc R U . . .
C28 C 1.1713(5) 0.3577(5) 0.9588(3) 0.0398(15) Uani 1 1 d . . . . .
H28 H 1.230490 0.396544 0.989787 0.048 Uiso 1 1 calc R U . . .
C29 C 1.1083(5) 0.4142(5) 0.9242(3) 0.0393(14) Uani 1 1 d . . . . .
H29 H 1.125911 0.490449 0.931242 0.047 Uiso 1 1 calc R U . . .
C30 C 1.0194(5) 0.3587(4) 0.8793(3) 0.0293(12) Uani 1 1 d . . . . .
H30 H 0.976315 0.397213 0.856224 0.035 Uiso 1 1 calc R U . . .
C31 C 0.9122(4) 0.0881(4) 0.7284(3) 0.0204(10) Uani 1 1 d . . . . .
C32 C 0.8346(4) 0.0579(4) 0.6696(3) 0.0276(11) Uani 1 1 d . . . . .
H32 H 0.767757 0.082364 0.673758 0.033 Uiso 1 1 calc R U . . .
C33 C 0.8566(5) -0.0075(5) 0.6060(3) 0.0340(13) Uani 1 1 d . . . . .
H33 H 0.804670 -0.027413 0.567074 0.041 Uiso 1 1 calc R U . . .
C34 C 0.9571(5) -0.0445(5) 0.5995(3) 0.0358(13) Uani 1 1 d . . . . .
H34 H 0.972301 -0.088825 0.556242 0.043 Uiso 1 1 calc R U . . .
C35 C 1.0338(5) -0.0148(4) 0.6576(3) 0.0345(13) Uani 1 1 d . . . . .
H35 H 1.100678 -0.039075 0.653375 0.041 Uiso 1 1 calc R U . . .
C36 C 1.0113(4) 0.0514(4) 0.7225(3) 0.0253(11) Uani 1 1 d . . . . .
H36 H 1.062792 0.070615 0.761655 0.030 Uiso 1 1 calc R U . . .
C37 C 0.7907(4) 0.2630(4) 0.7933(3) 0.0220(10) Uani 1 1 d . . . . .
C38 C 0.8169(5) 0.3238(4) 0.7425(3) 0.0285(11) Uani 1 1 d . . . . .
H38 H 0.877058 0.312839 0.717132 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7522(5) 0.3995(5) 0.7311(3) 0.0375(14) Uani 1 1 d . . . . .
H39 H 0.770016 0.440763 0.698168 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6613(5) 0.4159(5) 0.7671(3) 0.0393(14) Uani 1 1 d . . . . .
H40 H 0.617947 0.466808 0.758043 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6358(5) 0.3563(5) 0.8164(3) 0.0383(14) Uani 1 1 d . . . . .
H41 H 0.575034 0.367416 0.841199 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6999(4) 0.2797(4) 0.8296(3) 0.0285(11) Uani 1 1 d . . . . .
H42 H 0.681682 0.239464 0.863012 0.034 Uiso 1 1 calc R U . . .
C43 C 0.8086(4) 0.0774(4) 0.8589(3) 0.0200(10) Uani 1 1 d . . . . .
C44 C 0.7597(4) -0.0281(4) 0.8222(3) 0.0245(10) Uani 1 1 d . . . . .
H44 H 0.766062 -0.053818 0.773490 0.029 Uiso 1 1 calc R U . . .
C45 C 0.7017(4) -0.0942(4) 0.8588(3) 0.0292(12) Uani 1 1 d . . . . .
H45 H 0.668912 -0.165034 0.834683 0.035 Uiso 1 1 calc R U . . .
C46 C 0.6920(4) -0.0561(5) 0.9309(3) 0.0317(12) Uani 1 1 d . . . . .
H46 H 0.652099 -0.101092 0.954989 0.038 Uiso 1 1 calc R U . . .
C47 C 0.7412(5) 0.0485(5) 0.9678(3) 0.0324(12) Uani 1 1 d . . . . .
H47 H 0.734859 0.073547 1.016530 0.039 Uiso 1 1 calc R U . . .
C48 C 0.7998(4) 0.1156(4) 0.9321(3) 0.0271(11) Uani 1 1 d . . . . .
H48 H 0.833308 0.185886 0.956657 0.033 Uiso 1 1 calc R U . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -8 -21 0.0889
-13 13 -5 0.1012
-13 13 1 0.0961
-10 10 14 0.0900
8 14 -7 0.1515
11 13 -7 0.1518
-6 10 18 0.0835
-5 6 22 0.0743
12 11 -1 0.1566
-2 4 24 0.0606
14 8 -1 0.1544
2 -2 26 0.0599
3 -3 26 0.0619
6 -6 25 0.0665
13 8 -16 0.1525
14 7 -14 0.1531
-12 -9 17 0.1817
15 7 -6 0.1590
11 -10 18 0.0638
11 -11 16 0.0675
13 -13 11 0.0689
1 2 25 0.0555
12 -14 9 0.0879
10 -9 -16 0.0908
-9 -14 7 0.1950
7 -9 -19 0.0891
8 14 -9 0.1498
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
Cu2 Ag1 Cu1 95.88(2) . . ?
S1 Ag1 Cu1 46.71(3) . . ?
S1 Ag1 Cu2 141.73(4) . . ?
S4 Ag1 Cu1 145.46(4) . . ?
S4 Ag1 Cu2 49.66(4) . . ?
S4 Ag1 S1 167.29(5) . . ?
Cu1 Ag2 Ag3 57.209(17) . . ?
Cu1 Ag2 Cu2 96.23(2) . . ?
Cu2 Ag2 Ag3 55.243(16) . . ?
S2 Ag2 Ag3 97.60(3) . . ?
S2 Ag2 Cu1 49.76(3) . . ?
S2 Ag2 Cu2 145.99(4) . . ?
S6 Ag2 Ag3 94.02(4) . . ?
S6 Ag2 Cu1 142.58(4) . . ?
S6 Ag2 Cu2 46.47(4) . . ?
S6 Ag2 S2 167.38(5) . . ?
Cu1 Ag3 Ag2 53.069(16) . . ?
Cu2 Ag3 Ag2 57.829(17) . . ?
Cu2 Ag3 Cu1 95.10(2) . . ?
S3 Ag3 Ag2 94.05(3) . . ?
S3 Ag3 Cu1 47.51(3) . . ?
S3 Ag3 Cu2 142.16(4) . . ?
S5 Ag3 Ag2 97.24(4) . . ?
S5 Ag3 Cu1 143.07(4) . . ?
S5 Ag3 Cu2 47.98(3) . . ?
S5 Ag3 S3 168.59(5) . . ?
Ag2 Cu1 Ag1 73.73(2) . . ?
Ag2 Cu1 Ag3 69.722(19) . . ?
Ag3 Cu1 Ag1 70.332(19) . . ?
S1 Cu1 Ag1 48.02(4) . . ?
S1 Cu1 Ag2 108.60(4) . . ?
S1 Cu1 Ag3 112.79(4) . . ?
S1 Cu1 S2 119.32(5) . . ?
S1 Cu1 S3 122.19(5) . . ?
S2 Cu1 Ag1 118.20(4) . . ?
S2 Cu1 Ag2 53.02(4) . . ?
S2 Cu1 Ag3 110.76(4) . . ?
S2 Cu1 S3 117.85(5) . . ?
S3 Cu1 Ag1 108.50(4) . . ?
S3 Cu1 Ag2 111.52(4) . . ?
S3 Cu1 Ag3 50.68(4) . . ?
Ag1 Cu2 Ag2 72.63(2) . . ?
Ag1 Cu2 Ag3 72.52(2) . . ?
Ag3 Cu2 Ag2 66.928(18) . . ?
S4 Cu2 Ag1 50.41(4) . . ?
S4 Cu2 Ag2 116.36(4) . . ?
S4 Cu2 Ag3 111.72(4) . . ?
S5 Cu2 Ag1 112.71(4) . . ?
S5 Cu2 Ag2 107.10(4) . . ?
S5 Cu2 Ag3 50.40(4) . . ?
S5 Cu2 S4 118.28(5) . . ?
S6 Cu2 Ag1 110.91(5) . . ?
S6 Cu2 Ag2 48.39(4) . . ?
S6 Cu2 Ag3 105.92(4) . . ?
S6 Cu2 S4 125.51(5) . . ?
S6 Cu2 S5 115.96(6) . . ?
Cu1 S1 Ag1 85.27(5) . . ?
C1 S1 Ag1 103.82(16) . . ?
C1 S1 Cu1 114.81(16) . . ?
Cu1 S2 Ag2 77.22(5) . . ?
C5 S2 Ag2 107.39(18) . . ?
C5 S2 Cu1 113.17(17) . . ?
Cu1 S3 Ag3 81.81(5) . . ?
C9 S3 Ag3 104.79(17) . . ?
C9 S3 Cu1 114.09(17) . . ?
Cu2 S4 Ag1 79.92(5) . . ?
C13 S4 Ag1 106.94(17) . . ?
C13 S4 Cu2 114.24(18) . . ?
Cu2 S5 Ag3 81.62(5) . . ?
C17 S5 Ag3 109.10(18) . . ?
C17 S5 Cu2 113.10(18) . . ?
Cu2 S6 Ag2 85.14(5) . . ?
C21 S6 Ag2 105.59(18) . . ?
C21 S6 Cu2 116.16(18) . . ?
C2 C1 S1 107.3(4) . . ?
C2 C1 C3 109.6(4) . . ?
C3 C1 S1 108.2(3) . . ?
C4 C1 S1 112.7(3) . . ?
C4 C1 C2 109.6(4) . . ?
C4 C1 C3 109.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S2 107.6(4) . . ?
C6 C5 C7 109.6(5) . . ?
C6 C5 C8 110.6(5) . . ?
C7 C5 S2 111.2(4) . . ?
C8 C5 S2 107.8(4) . . ?
C8 C5 C7 110.0(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 S3 106.7(4) . . ?
C10 C9 C12 111.3(5) . . ?
C11 C9 S3 111.6(4) . . ?
C11 C9 C10 109.9(5) . . ?
C11 C9 C12 109.7(5) . . ?
C12 C9 S3 107.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S4 106.9(4) . . ?
C15 C13 S4 112.9(4) . . ?
C15 C13 C14 109.8(5) . . ?
C15 C13 C16 108.9(5) . . ?
C16 C13 S4 108.2(4) . . ?
C16 C13 C14 110.2(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S5 106.7(4) . . ?
C18 C17 C20 111.5(5) . . ?
C19 C17 S5 112.6(4) . . ?
C19 C17 C18 110.3(5) . . ?
C19 C17 C20 110.2(5) . . ?
C20 C17 S5 105.5(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S6 106.8(4) . . ?
C22 C21 C24 109.9(5) . . ?
C23 C21 S6 111.2(4) . . ?
C23 C21 C22 109.9(5) . . ?
C23 C21 C24 109.4(5) . . ?
C24 C21 S6 109.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 P1 C31 112.3(2) . . ?
C25 P1 C43 107.6(2) . . ?
C37 P1 C25 109.6(2) . . ?
C37 P1 C31 108.4(2) . . ?
C37 P1 C43 109.7(2) . . ?
C43 P1 C31 109.2(2) . . ?
C26 C25 P1 119.1(4) . . ?
C30 C25 P1 121.1(4) . . ?
C30 C25 C26 119.8(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(6) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.4(5) . . ?
C29 C30 H30 120.3 . . ?
C32 C31 P1 118.8(4) . . ?
C36 C31 P1 121.2(4) . . ?
C36 C31 C32 120.0(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.6(5) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 P1 119.6(4) . . ?
C42 C37 P1 121.0(4) . . ?
C42 C37 C38 119.4(5) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(5) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(5) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.1(5) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 P1 120.3(4) . . ?
C44 C43 C48 120.3(4) . . ?
C48 C43 P1 119.3(4) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(5) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 120.2 . . ?
C47 C48 C43 119.7(5) . . ?
C47 C48 H48 120.2 . . ?
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 Cu1 3.0628(8) . ?
Ag1 Cu2 2.9132(8) . ?
Ag1 S1 2.2848(15) . ?
Ag1 S4 2.2803(15) . ?
Ag2 Ag3 3.3616(7) . ?
Ag2 Cu1 2.8647(8) . ?
Ag2 Cu2 3.0929(8) . ?
Ag2 S2 2.3464(15) . ?
Ag2 S6 2.3209(16) . ?
Ag3 Cu1 3.0127(8) . ?
Ag3 Cu2 3.0019(8) . ?
Ag3 S3 2.3545(14) . ?
Ag3 S5 2.3380(15) . ?
Cu1 S1 2.2370(14) . ?
Cu1 S2 2.2422(14) . ?
Cu1 S3 2.2445(13) . ?
Cu2 S4 2.2553(15) . ?
Cu2 S5 2.2541(14) . ?
Cu2 S6 2.2503(15) . ?
S1 C1 1.844(5) . ?
S2 C5 1.853(5) . ?
S3 C9 1.853(5) . ?
S4 C13 1.854(5) . ?
S5 C17 1.859(5) . ?
S6 C21 1.855(5) . ?
C1 C2 1.533(7) . ?
C1 C3 1.537(7) . ?
C1 C4 1.525(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.503(8) . ?
C5 C7 1.529(8) . ?
C5 C8 1.529(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.515(7) . ?
C9 C11 1.512(8) . ?
C9 C12 1.523(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.549(8) . ?
C13 C15 1.505(7) . ?
C13 C16 1.517(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.519(8) . ?
C17 C19 1.517(7) . ?
C17 C20 1.531(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.520(8) . ?
C21 C23 1.506(8) . ?
C21 C24 1.526(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
P1 C25 1.792(5) . ?
P1 C31 1.793(5) . ?
P1 C37 1.792(5) . ?
P1 C43 1.793(5) . ?
C25 C26 1.404(7) . ?
C25 C30 1.394(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.399(7) . ?
C31 C36 1.381(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.406(7) . ?
C37 C42 1.383(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(7) . ?
C43 C48 1.394(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(7) . ?
C48 H48 0.9300 . ?
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 S1 C1 C2 -90.3(3) . . . . ?
Ag1 S1 C1 C3 151.5(3) . . . . ?
Ag1 S1 C1 C4 30.5(4) . . . . ?
Ag1 S4 C13 C14 156.6(4) . . . . ?
Ag1 S4 C13 C15 35.8(4) . . . . ?
Ag1 S4 C13 C16 -84.7(4) . . . . ?
Ag2 S2 C5 C6 -95.1(4) . . . . ?
Ag2 S2 C5 C7 24.9(4) . . . . ?
Ag2 S2 C5 C8 145.6(3) . . . . ?
Ag2 S6 C21 C22 -155.2(4) . . . . ?
Ag2 S6 C21 C23 85.0(4) . . . . ?
Ag2 S6 C21 C24 -36.2(5) . . . . ?
Ag3 S3 C9 C10 -93.9(4) . . . . ?
Ag3 S3 C9 C11 26.1(4) . . . . ?
Ag3 S3 C9 C12 146.5(4) . . . . ?
Ag3 S5 C17 C18 147.6(4) . . . . ?
Ag3 S5 C17 C19 26.5(4) . . . . ?
Ag3 S5 C17 C20 -93.7(4) . . . . ?
Cu1 S1 C1 C2 178.6(3) . . . . ?
Cu1 S1 C1 C3 60.4(4) . . . . ?
Cu1 S1 C1 C4 -60.7(4) . . . . ?
Cu1 S2 C5 C6 -178.4(4) . . . . ?
Cu1 S2 C5 C7 -58.3(4) . . . . ?
Cu1 S2 C5 C8 62.4(4) . . . . ?
Cu1 S3 C9 C10 178.5(4) . . . . ?
Cu1 S3 C9 C11 -61.4(4) . . . . ?
Cu1 S3 C9 C12 59.0(4) . . . . ?
Cu2 S4 C13 C14 70.3(4) . . . . ?
Cu2 S4 C13 C15 -50.5(4) . . . . ?
Cu2 S4 C13 C16 -171.1(3) . . . . ?
Cu2 S5 C17 C18 58.8(4) . . . . ?
Cu2 S5 C17 C19 -62.4(4) . . . . ?
Cu2 S5 C17 C20 177.4(3) . . . . ?
Cu2 S6 C21 C22 112.6(4) . . . . ?
Cu2 S6 C21 C23 -7.3(5) . . . . ?
Cu2 S6 C21 C24 -128.4(4) . . . . ?
P1 C25 C26 C27 -178.2(4) . . . . ?
P1 C25 C30 C29 178.7(4) . . . . ?
P1 C31 C32 C33 -177.1(4) . . . . ?
P1 C31 C36 C35 177.3(4) . . . . ?
P1 C37 C38 C39 -177.2(4) . . . . ?
P1 C37 C42 C41 177.6(5) . . . . ?
P1 C43 C44 C45 -176.2(4) . . . . ?
P1 C43 C48 C47 176.1(4) . . . . ?
C25 P1 C31 C32 -157.0(4) . . . . ?
C25 P1 C31 C36 26.4(5) . . . . ?
C25 P1 C37 C38 77.3(5) . . . . ?
C25 P1 C37 C42 -100.8(5) . . . . ?
C25 P1 C43 C44 -142.7(4) . . . . ?
C25 P1 C43 C48 40.5(5) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C26 C25 C30 C29 -0.4(8) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C27 C28 C29 C30 1.2(9) . . . . ?
C28 C29 C30 C25 -0.7(9) . . . . ?
C30 C25 C26 C27 1.0(8) . . . . ?
C31 P1 C25 C26 -74.1(4) . . . . ?
C31 P1 C25 C30 106.7(4) . . . . ?
C31 P1 C37 C38 -45.6(5) . . . . ?
C31 P1 C37 C42 136.3(4) . . . . ?
C31 P1 C43 C44 -20.6(5) . . . . ?
C31 P1 C43 C48 162.6(4) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C31 C36 C35 0.7(7) . . . . ?
C32 C33 C34 C35 0.2(9) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C35 C36 C31 -0.6(8) . . . . ?
C36 C31 C32 C33 -0.4(8) . . . . ?
C37 P1 C25 C26 165.3(4) . . . . ?
C37 P1 C25 C30 -13.8(5) . . . . ?
C37 P1 C31 C32 -35.7(5) . . . . ?
C37 P1 C31 C36 147.6(4) . . . . ?
C37 P1 C43 C44 98.1(4) . . . . ?
C37 P1 C43 C48 -78.7(4) . . . . ?
C37 C38 C39 C40 -1.2(9) . . . . ?
C38 C37 C42 C41 -0.5(8) . . . . ?
C38 C39 C40 C41 1.0(9) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C40 C41 C42 C37 0.3(9) . . . . ?
C42 C37 C38 C39 0.9(8) . . . . ?
C43 P1 C25 C26 46.0(5) . . . . ?
C43 P1 C25 C30 -133.1(4) . . . . ?
C43 P1 C31 C32 83.7(4) . . . . ?
C43 P1 C31 C36 -92.9(4) . . . . ?
C43 P1 C37 C38 -164.7(4) . . . . ?
C43 P1 C37 C42 17.2(5) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C43 C48 C47 -0.8(8) . . . . ?
C44 C45 C46 C47 -0.7(8) . . . . ?
C45 C46 C47 C48 0.5(9) . . . . ?
C46 C47 C48 C43 0.3(8) . . . . ?
C48 C43 C44 C45 0.6(7) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0109 -7.9881 -20.9994 0.2085 0.9265 -0.4044
-13.0032 12.9909 -4.9990 0.7651 -0.5891 0.1750
-13.0054 12.9891 1.0006 0.6144 -0.7306 0.2706
-10.0091 9.9877 13.9994 0.1402 -0.8742 0.4190
7.9972 13.9990 -6.9919 0.0465 -0.5514 -0.7937
10.9976 13.0006 -6.9913 -0.0770 -0.4929 -0.9002
-6.0106 9.9881 18.0003 -0.1091 -0.9604 0.3088
-5.0105 5.9890 21.9989 -0.2948 -0.8434 0.4246
11.9962 11.0001 -0.9922 -0.2890 -0.5278 -0.8003
-2.0105 3.9904 23.9989 -0.4806 -0.7797 0.3739
13.9973 8.0021 -0.9927 -0.3994 -0.3667 -0.8156
1.9911 -2.0060 25.9979 -0.7517 -0.5047 0.3751
2.9915 -3.0052 25.9978 -0.8009 -0.4503 0.3555
5.9931 -6.0025 24.9978 -0.9233 -0.2635 0.2808
13.0029 8.0062 -15.9918 0.0147 -0.0148 -1.0112
14.0025 7.0064 -13.9920 -0.0848 -0.0076 -0.9989
-12.0029 -9.0057 16.9917 -0.0890 0.0456 1.0075
14.9996 7.0044 -5.9923 -0.3230 -0.1943 -0.9149
10.9972 -9.9968 17.9984 -0.9814 0.1212 0.0474
10.9983 -10.9958 15.9982 -0.9432 0.2208 0.0395
13.0010 -12.9927 10.9985 -0.9159 0.4475 -0.0794
0.9900 1.9921 24.9991 -0.6413 -0.6925 0.3071
12.0021 -13.9920 8.9980 -0.8405 0.5450 -0.0439
10.0094 -8.9876 -15.9989 -0.0779 0.8690 -0.4748
-8.9972 -13.9994 6.9916 -0.0093 0.5494 0.8372
7.0106 -8.9878 -18.9996 0.1090 0.9337 -0.3921
7.9979 13.9996 -8.9918 0.0968 -0.5042 -0.8256
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 0.500 0.000 0.500 253.4 150.0 ?
