#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:04:06 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129534.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_7129534
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         'C36 H64 Ag3 Cu2 S6, C H2 Cl2, C21 H22 P'
_chemical_formula_sum            'C58 H88 Ag3 Cl2 Cu2 P S6'
_chemical_formula_weight         1530.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 95.858(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0658(5)
_cell_length_b                   23.5120(11)
_cell_length_c                   20.5437(9)
_cell_measurement_reflns_used    8287
_cell_measurement_temperature    190.01(10)
_cell_measurement_theta_max      27.2160
_cell_measurement_theta_min      2.0870
_cell_volume                     6758.6(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  60.00   1.00   15.00    --   15.65   0.00   0.00   60
  2  ω      3.00  75.00   1.00   15.00    --   15.65  57.00  90.00   72
  3  ω    -23.00  18.00   1.00   15.00    --  -16.43 -99.00-120.00   41
  4  ω    -54.00 -28.00   1.00   15.00    --   15.65   0.00   0.00   26
  5  ω      0.00  26.00   1.00   15.00    --   15.65  57.00-150.00   26
  6  ω    -33.00  44.00   1.00   15.00    --  -16.43  57.00-150.00   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      0.0012316000
_diffrn_orient_matrix_UB_12      -0.0301287000
_diffrn_orient_matrix_UB_13      0.0017335000
_diffrn_orient_matrix_UB_21      0.0039498000
_diffrn_orient_matrix_UB_22      0.0015105000
_diffrn_orient_matrix_UB_23      0.0346481000
_diffrn_orient_matrix_UB_31      -0.0505241000
_diffrn_orient_matrix_UB_32      -0.0006144000
_diffrn_orient_matrix_UB_33      -0.0008022000
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45165
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.586
_diffrn_reflns_theta_min         1.998
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77519
_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    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         15919
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0625
_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)+(0.0747P)²+18.5154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10147
_reflns_number_total             15919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05135k2.cif
_cod_data_source_block           2076940
_cod_depositor_comments
'Adding full bibliography for 7129533--7129538.cif.'
_cod_database_code               7129534
_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   0.715
_shelx_estimated_absorpt_t_min   0.534
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Restrained distances
 C19-C24 = C24-C23
 1.54 with sigma of 0.02
 C19-C23
 2.515 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C58(H58A,H58B), C37(H37A,H37B),
  C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55),
  C56(H56), C57(H57)
3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-04-02
_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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.762
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.52057(4) 0.24260(3) 0.90546(3) 0.04841(15) Uani 1 1 d . . . . .
Ag2 Ag 0.75284(3) 0.24756(2) 0.95805(2) 0.04038(14) Uani 1 1 d . . . . .
Ag3 Ag 0.63224(3) 0.37476(2) 0.94022(2) 0.03934(14) Uani 1 1 d . . . . .
Cu1 Cu 0.60051(5) 0.28418(3) 1.03548(3) 0.02940(17) Uani 1 1 d . . . . .
Cu2 Cu 0.65964(5) 0.29492(3) 0.83208(4) 0.03394(18) Uani 1 1 d . . . . .
S1 S 0.49349(10) 0.21388(7) 1.00962(8) 0.0348(3) Uani 1 1 d . . . . .
S2 S 0.74564(10) 0.24892(6) 1.07203(8) 0.0320(3) Uani 1 1 d . . . . .
S3 S 0.55689(9) 0.37565(6) 1.03625(7) 0.0301(3) Uani 1 1 d . . . . .
S4 S 0.51491(11) 0.26339(7) 0.79444(8) 0.0389(4) Uani 1 1 d . . . . .
S5 S 0.70041(10) 0.38728(7) 0.84277(8) 0.0353(3) Uani 1 1 d . . . . .
S6 S 0.78890(11) 0.23924(7) 0.85003(9) 0.0410(4) Uani 1 1 d . . . . .
C1 C 0.5583(4) 0.1453(3) 1.0179(3) 0.0358(14) Uani 1 1 d . . . . .
H1 H 0.622365 0.151275 1.004335 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5696(5) 0.1266(3) 1.0891(3) 0.0426(15) Uani 1 1 d . . . . .
H2A H 0.614609 0.095284 1.094235 0.051 Uiso 1 1 calc R U . . .
H2B H 0.596039 0.157870 1.116025 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4770(5) 0.1084(3) 1.1127(3) 0.0503(18) Uani 1 1 d . . . . .
H3A H 0.434662 0.140978 1.113019 0.060 Uiso 1 1 calc R U . . .
H3B H 0.488764 0.094332 1.157158 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4290(6) 0.0622(3) 1.0692(4) 0.063(2) Uani 1 1 d . . . . .
H4A H 0.366803 0.053594 1.083268 0.076 Uiso 1 1 calc R U . . .
H4B H 0.467299 0.027825 1.073419 0.076 Uiso 1 1 calc R U . . .
C5 C 0.4170(6) 0.0809(3) 0.9977(4) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.392021 0.049487 0.970505 0.078 Uiso 1 1 calc R U . . .
H5B H 0.371109 0.111814 0.992358 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5107(6) 0.1003(3) 0.9753(4) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.553176 0.067887 0.974626 0.070 Uiso 1 1 calc R U . . .
H6B H 0.499245 0.114770 0.930957 0.070 Uiso 1 1 calc R U . . .
C7 C 0.8370(4) 0.3015(3) 1.1011(3) 0.0294(12) Uani 1 1 d . . . . .
H7 H 0.831438 0.307324 1.147841 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8244(4) 0.3595(3) 1.0684(3) 0.0369(14) Uani 1 1 d . . . . .
H8A H 0.828577 0.355427 1.021805 0.044 Uiso 1 1 calc R U . . .
H8B H 0.761612 0.374341 1.074479 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9002(5) 0.4009(3) 1.0969(4) 0.0467(17) Uani 1 1 d . . . . .
H9A H 0.890690 0.408639 1.142128 0.056 Uiso 1 1 calc R U . . .
H9B H 0.893304 0.436509 1.072967 0.056 Uiso 1 1 calc R U . . .
C10 C 1.0009(4) 0.3780(3) 1.0936(3) 0.0483(18) Uani 1 1 d . . . . .
H10A H 1.014115 0.375961 1.048228 0.058 Uiso 1 1 calc R U . . .
H10B H 1.046620 0.403916 1.116225 0.058 Uiso 1 1 calc R U . . .
C11 C 1.0128(4) 0.3199(3) 1.1240(3) 0.0384(15) Uani 1 1 d . . . . .
H11A H 1.009469 0.323028 1.170839 0.046 Uiso 1 1 calc R U . . .
H11B H 1.075374 0.305134 1.117176 0.046 Uiso 1 1 calc R U . . .
C12 C 0.9371(4) 0.2789(3) 1.0956(3) 0.0364(14) Uani 1 1 d . . . . .
H12A H 0.945025 0.242807 1.118383 0.044 Uiso 1 1 calc R U . . .
H12B H 0.945232 0.272247 1.049859 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4287(4) 0.3826(3) 1.0074(3) 0.0328(13) Uani 1 1 d . . . . .
H13 H 0.415957 0.361902 0.966078 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3669(4) 0.3578(3) 1.0567(3) 0.0411(16) Uani 1 1 d . . . . .
H14A H 0.383241 0.375520 1.099033 0.049 Uiso 1 1 calc R U . . .
H14B H 0.379070 0.317362 1.061282 0.049 Uiso 1 1 calc R U . . .
C15 C 0.2607(4) 0.3677(3) 1.0348(4) 0.0504(18) Uani 1 1 d . . . . .
H15A H 0.243346 0.347307 0.994277 0.061 Uiso 1 1 calc R U . . .
H15B H 0.222723 0.352551 1.067669 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2390(5) 0.4288(3) 1.0249(4) 0.0538(19) Uani 1 1 d . . . . .
H16A H 0.250699 0.448524 1.066420 0.065 Uiso 1 1 calc R U . . .
H16B H 0.171833 0.433197 1.009559 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2989(5) 0.4556(3) 0.9759(4) 0.0539(19) Uani 1 1 d . . . . .
H17A H 0.286613 0.496154 0.973700 0.065 Uiso 1 1 calc R U . . .
H17B H 0.280824 0.439568 0.932938 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4055(4) 0.4453(3) 0.9952(4) 0.0471(17) Uani 1 1 d . . . . .
H18A H 0.441370 0.459162 0.960594 0.057 Uiso 1 1 calc R U . . .
H18B H 0.425514 0.466763 1.034532 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4269(5) 0.3229(4) 0.7931(5) 0.067(2) Uani 1 1 d D U . . .
H19 H 0.454477 0.351026 0.824741 0.081 Uiso 1 1 calc R U . . .
C20 C 0.3355(6) 0.3030(4) 0.8179(5) 0.081(3) Uani 1 1 d . . . . .
H20A H 0.348680 0.289892 0.862701 0.097 Uiso 1 1 calc R U . . .
H20B H 0.309816 0.271183 0.791577 0.097 Uiso 1 1 calc R U . . .
C21 C 0.2604(6) 0.3515(5) 0.8150(5) 0.095(4) Uani 1 1 d . . . . .
H21 H 0.227900 0.362748 0.850116 0.114 Uiso 1 1 calc R U . . .
C22 C 0.2480(7) 0.3762(5) 0.7530(6) 0.101(3) Uani 1 1 d . U . . .
H22 H 0.189306 0.378829 0.727972 0.122 Uiso 1 1 calc R U . . .
C23 C 0.3388(8) 0.3977(5) 0.7314(6) 0.107(4) Uani 1 1 d D U . . .
H23A H 0.363013 0.428316 0.760174 0.128 Uiso 1 1 calc R U . . .
H23B H 0.326629 0.413116 0.687532 0.128 Uiso 1 1 calc R U . . .
C24 C 0.4143(7) 0.3511(4) 0.7318(5) 0.084(3) Uani 1 1 d D . . . .
H24A H 0.395027 0.323736 0.697620 0.101 Uiso 1 1 calc R U . . .
H24B H 0.474508 0.367732 0.722398 0.101 Uiso 1 1 calc R U . . .
C25 C 0.8303(4) 0.3905(2) 0.8644(3) 0.0275(12) Uani 1 1 d . . . . .
H25 H 0.849118 0.358264 0.893151 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8583(5) 0.4449(3) 0.9008(3) 0.0385(15) Uani 1 1 d . . . . .
H26A H 0.828878 0.445719 0.941446 0.046 Uiso 1 1 calc R U . . .
H26B H 0.834309 0.477161 0.874587 0.046 Uiso 1 1 calc R U . . .
C27 C 0.9662(5) 0.4504(3) 0.9157(3) 0.0483(17) Uani 1 1 d . . . . .
H27A H 0.981298 0.486889 0.936173 0.058 Uiso 1 1 calc R U . . .
H27B H 0.989316 0.420847 0.946298 0.058 Uiso 1 1 calc R U . . .
C28 C 1.0163(5) 0.4454(3) 0.8546(4) 0.0517(18) Uani 1 1 d . . . . .
H28A H 1.084914 0.446317 0.866021 0.062 Uiso 1 1 calc R U . . .
H28B H 0.999063 0.477424 0.826029 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9888(5) 0.3902(3) 0.8186(3) 0.0464(17) Uani 1 1 d . . . . .
H29A H 1.019322 0.388718 0.778378 0.056 Uiso 1 1 calc R U . . .
H29B H 1.011943 0.358178 0.845581 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8814(4) 0.3851(3) 0.8027(3) 0.0365(14) Uani 1 1 d . . . . .
H30A H 0.866221 0.348558 0.782193 0.044 Uiso 1 1 calc R U . . .
H30B H 0.859038 0.414644 0.771921 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7732(6) 0.1663(3) 0.8262(4) 0.063(2) Uani 1 1 d . . . . .
H31 H 0.836487 0.149076 0.836263 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7106(7) 0.1324(4) 0.8614(4) 0.074(3) Uani 1 1 d . . . . .
H32A H 0.646453 0.147765 0.854258 0.089 Uiso 1 1 calc R U . . .
H32B H 0.731159 0.134935 0.907869 0.089 Uiso 1 1 calc R U . . .
C33 C 0.7083(5) 0.0683(3) 0.8406(4) 0.0527(18) Uani 1 1 d . . . . .
H33A H 0.768026 0.050045 0.856512 0.063 Uiso 1 1 calc R U . . .
H33B H 0.656706 0.048869 0.859309 0.063 Uiso 1 1 calc R U . . .
C34 C 0.6930(6) 0.0650(4) 0.7645(4) 0.073(3) Uani 1 1 d . U . . .
H34A H 0.703079 0.025997 0.751466 0.087 Uiso 1 1 calc R U . . .
H34B H 0.626996 0.074558 0.750525 0.087 Uiso 1 1 calc R U . . .
C35 C 0.7529(8) 0.1008(4) 0.7304(5) 0.089(3) Uani 1 1 d . . . . .
H35A H 0.731621 0.099691 0.683983 0.107 Uiso 1 1 calc R U . . .
H35B H 0.817836 0.086534 0.736415 0.107 Uiso 1 1 calc R U . . .
C36 C 0.7517(5) 0.1597(3) 0.7532(3) 0.0518(18) Uani 1 1 d . . . . .
H36A H 0.689258 0.175920 0.740020 0.062 Uiso 1 1 calc R U . . .
H36B H 0.798331 0.181372 0.731757 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7953(2) 0.03804(16) 1.03851(19) 0.1225(11) Uani 1 1 d . . . . .
Cl2 Cl 0.9409(4) 0.1042(3) 0.9939(3) 0.243(3) Uani 1 1 d . U . . .
C58 C 0.8653(8) 0.0970(5) 1.0467(6) 0.104(4) Uani 1 1 d . . . . .
H58A H 0.824127 0.130207 1.044309 0.125 Uiso 1 1 calc R U . . .
H58B H 0.900102 0.096532 1.089992 0.125 Uiso 1 1 calc R U . . .
P1 P 0.64786(9) 0.36753(6) 1.28538(7) 0.0251(3) Uani 1 1 d . . . . .
C37 C 0.6323(4) 0.3227(3) 1.2141(3) 0.0337(13) Uani 1 1 d . . . . .
H37A H 0.643892 0.345242 1.176103 0.040 Uiso 1 1 calc R U . . .
H37B H 0.680112 0.292867 1.218679 0.040 Uiso 1 1 calc R U . . .
C38 C 0.5317(5) 0.2948(3) 1.2014(3) 0.0495(17) Uani 1 1 d . . . . .
H38A H 0.485655 0.317782 1.221712 0.059 Uiso 1 1 calc R U . . .
H38B H 0.512617 0.294053 1.154668 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5299(7) 0.2367(4) 1.2271(5) 0.074(3) Uani 1 1 d . . . . .
H39A H 0.569640 0.212716 1.203497 0.112 Uiso 1 1 calc R U . . .
H39B H 0.465563 0.222619 1.222102 0.112 Uiso 1 1 calc R U . . .
H39C H 0.553487 0.236799 1.272671 0.112 Uiso 1 1 calc R U . . .
C40 C 0.5596(4) 0.4224(3) 1.2782(3) 0.0303(13) Uani 1 1 d . . . . .
C41 C 0.5305(4) 0.4472(3) 1.3351(3) 0.0377(14) Uani 1 1 d . . . . .
H41 H 0.551782 0.432292 1.375914 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4703(4) 0.4934(3) 1.3303(4) 0.0472(17) Uani 1 1 d . . . . .
H42 H 0.451696 0.510100 1.368051 0.057 Uiso 1 1 calc R U . . .
C43 C 0.4375(4) 0.5150(3) 1.2697(4) 0.0511(19) Uani 1 1 d . . . . .
H43 H 0.396225 0.546018 1.266669 0.061 Uiso 1 1 calc R U . . .
C44 C 0.4658(4) 0.4909(3) 1.2138(4) 0.0467(17) Uani 1 1 d . . . . .
H44 H 0.443212 0.505706 1.173150 0.056 Uiso 1 1 calc R U . . .
C45 C 0.5275(4) 0.4449(3) 1.2172(3) 0.0382(15) Uani 1 1 d . . . . .
H45 H 0.547107 0.429111 1.179262 0.046 Uiso 1 1 calc R U . . .
C46 C 0.6398(4) 0.3275(2) 1.3590(3) 0.0256(11) Uani 1 1 d . . . . .
C47 C 0.7199(4) 0.3167(3) 1.4020(3) 0.0357(14) Uani 1 1 d . . . . .
H47 H 0.778784 0.331815 1.394228 0.043 Uiso 1 1 calc R U . . .
C48 C 0.7120(4) 0.2834(3) 1.4570(3) 0.0448(17) Uani 1 1 d . . . . .
H48 H 0.766359 0.275256 1.485102 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6257(4) 0.2625(3) 1.4702(3) 0.0451(17) Uani 1 1 d . . . . .
H49 H 0.620847 0.241412 1.507962 0.054 Uiso 1 1 calc R U . . .
C50 C 0.5447(4) 0.2729(3) 1.4268(3) 0.0442(16) Uani 1 1 d . . . . .
H50 H 0.486066 0.257699 1.434860 0.053 Uiso 1 1 calc R U . . .
C51 C 0.5515(4) 0.3057(3) 1.3721(3) 0.0362(14) Uani 1 1 d . . . . .
H51 H 0.497210 0.313295 1.343715 0.043 Uiso 1 1 calc R U . . .
C52 C 0.7631(4) 0.4008(2) 1.2895(3) 0.0255(11) Uani 1 1 d . . . . .
C53 C 0.8444(4) 0.3686(3) 1.2833(3) 0.0310(13) Uani 1 1 d . . . . .
H53 H 0.838818 0.329671 1.275524 0.037 Uiso 1 1 calc R U . . .
C54 C 0.9338(4) 0.3940(3) 1.2887(3) 0.0341(14) Uani 1 1 d . . . . .
H54 H 0.988300 0.372570 1.284190 0.041 Uiso 1 1 calc R U . . .
C55 C 0.9408(4) 0.4516(3) 1.3007(3) 0.0388(15) Uani 1 1 d . . . . .
H55 H 1.000506 0.468972 1.303973 0.047 Uiso 1 1 calc R U . . .
C56 C 0.8626(5) 0.4834(3) 1.3079(4) 0.0463(17) Uani 1 1 d . . . . .
H56 H 0.868835 0.522052 1.316726 0.056 Uiso 1 1 calc R U . . .
C57 C 0.7728(4) 0.4582(3) 1.3022(3) 0.0388(15) Uani 1 1 d . . . . .
H57 H 0.718995 0.480203 1.306895 0.047 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'
Cl Cl 0.1484 0.1585 '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_
_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
Cu1 Ag1 Ag2 54.998(18) . . ?
Cu2 Ag1 Ag2 57.114(19) . . ?
Cu2 Ag1 Cu1 96.67(3) . . ?
S1 Ag1 Ag2 87.65(4) . . ?
S1 Ag1 Cu1 49.00(4) . . ?
S1 Ag1 Cu2 142.93(4) . . ?
S1 Ag1 S4 167.54(6) . . ?
S4 Ag1 Ag2 104.16(4) . . ?
S4 Ag1 Cu1 142.02(5) . . ?
S4 Ag1 Cu2 49.53(4) . . ?
Cu1 Ag2 Ag1 55.882(19) . . ?
Cu1 Ag2 Cu2 94.60(2) . . ?
Cu2 Ag2 Ag1 53.505(18) . . ?
S2 Ag2 Ag1 100.51(4) . . ?
S2 Ag2 Cu1 49.23(4) . . ?
S2 Ag2 Cu2 142.67(4) . . ?
S6 Ag2 Ag1 89.41(4) . . ?
S6 Ag2 Cu1 141.61(4) . . ?
S6 Ag2 Cu2 47.77(4) . . ?
S6 Ag2 S2 169.16(6) . . ?
Cu1 Ag3 Cu2 94.58(3) . . ?
S3 Ag3 Cu1 48.28(4) . . ?
S3 Ag3 Cu2 138.13(4) . . ?
S5 Ag3 Cu1 139.86(5) . . ?
S5 Ag3 Cu2 48.55(4) . . ?
S5 Ag3 S3 171.84(6) . . ?
Ag1 Cu1 Ag3 73.11(2) . . ?
Ag2 Cu1 Ag1 69.12(2) . . ?
Ag2 Cu1 Ag3 71.56(2) . . ?
S1 Cu1 Ag1 50.48(4) . . ?
S1 Cu1 Ag2 99.44(5) . . ?
S1 Cu1 Ag3 120.84(5) . . ?
S2 Cu1 Ag1 115.23(5) . . ?
S2 Cu1 Ag2 52.10(4) . . ?
S2 Cu1 Ag3 106.97(5) . . ?
S2 Cu1 S1 111.53(6) . . ?
S3 Cu1 Ag1 104.18(5) . . ?
S3 Cu1 Ag2 120.23(5) . . ?
S3 Cu1 Ag3 51.11(4) . . ?
S3 Cu1 S1 121.85(6) . . ?
S3 Cu1 S2 126.12(6) . . ?
Ag1 Cu2 Ag2 69.38(2) . . ?
Ag1 Cu2 Ag3 74.31(2) . . ?
Ag3 Cu2 Ag2 70.52(2) . . ?
S4 Cu2 Ag1 52.53(5) . . ?
S4 Cu2 Ag2 118.68(5) . . ?
S4 Cu2 Ag3 106.66(5) . . ?
S4 Cu2 S5 124.69(6) . . ?
S4 Cu2 S6 124.04(7) . . ?
S5 Cu2 Ag1 122.93(5) . . ?
S5 Cu2 Ag2 100.94(5) . . ?
S5 Cu2 Ag3 50.74(4) . . ?
S6 Cu2 Ag1 104.39(5) . . ?
S6 Cu2 Ag2 50.50(5) . . ?
S6 Cu2 Ag3 114.34(5) . . ?
S6 Cu2 S5 110.69(6) . . ?
Cu1 S1 Ag1 80.53(5) . . ?
C1 S1 Ag1 102.3(2) . . ?
C1 S1 Cu1 107.8(2) . . ?
Cu1 S2 Ag2 78.67(5) . . ?
C7 S2 Ag2 103.49(19) . . ?
C7 S2 Cu1 116.06(19) . . ?
Cu1 S3 Ag3 80.61(5) . . ?
C13 S3 Ag3 104.0(2) . . ?
C13 S3 Cu1 110.0(2) . . ?
Cu2 S4 Ag1 77.94(5) . . ?
C19 S4 Ag1 97.4(3) . . ?
C19 S4 Cu2 109.7(3) . . ?
Cu2 S5 Ag3 80.71(6) . . ?
C25 S5 Ag3 106.51(19) . . ?
C25 S5 Cu2 107.47(19) . . ?
Cu2 S6 Ag2 81.73(6) . . ?
C31 S6 Ag2 107.9(3) . . ?
C31 S6 Cu2 116.1(3) . . ?
S1 C1 H1 107.9 . . ?
C2 C1 S1 110.0(4) . . ?
C2 C1 H1 107.9 . . ?
C6 C1 S1 112.1(5) . . ?
C6 C1 H1 107.9 . . ?
C6 C1 C2 111.0(6) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.6(5) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.3(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.0(6) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.5(6) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 C5 113.0(6) . . ?
C1 C6 H6A 109.0 . . ?
C1 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
S2 C7 H7 106.8 . . ?
C8 C7 S2 114.4(4) . . ?
C8 C7 H7 106.8 . . ?
C12 C7 S2 111.3(4) . . ?
C12 C7 H7 106.8 . . ?
C12 C7 C8 110.3(5) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.1(5) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.1(6) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.6(5) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 112.0(5) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C11 C12 C7 111.7(5) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
S3 C13 H13 108.7 . . ?
C14 C13 S3 111.1(4) . . ?
C14 C13 H13 108.7 . . ?
C14 C13 C18 110.7(5) . . ?
C18 C13 S3 109.0(4) . . ?
C18 C13 H13 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 C15 110.8(5) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.6(6) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.0(6) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.1(6) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C13 C18 C17 112.6(5) . . ?
C13 C18 H18A 109.1 . . ?
C13 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
S4 C19 H19 106.2 . . ?
C20 C19 S4 110.5(6) . . ?
C20 C19 H19 106.2 . . ?
C24 C19 S4 112.8(7) . . ?
C24 C19 H19 106.2 . . ?
C24 C19 C20 114.4(7) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.0(8) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21 124.4 . . ?
C22 C21 C20 111.2(9) . . ?
C22 C21 H21 124.4 . . ?
C21 C22 H22 123.7 . . ?
C21 C22 C23 112.6(9) . . ?
C23 C22 H22 123.7 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C22 C23 C24 111.9(9) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C19 C24 C23 111.4(8) . . ?
C19 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
S5 C25 H25 108.4 . . ?
C26 C25 S5 110.9(4) . . ?
C26 C25 H25 108.4 . . ?
C26 C25 C30 111.1(5) . . ?
C30 C25 S5 109.7(4) . . ?
C30 C25 H25 108.4 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 112.0(5) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.5(6) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.7(5) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.7(6) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C29 C30 C25 110.9(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
S6 C31 H31 104.7 . . ?
C32 C31 S6 117.3(6) . . ?
C32 C31 H31 104.7 . . ?
C32 C31 C36 111.9(7) . . ?
C36 C31 S6 112.1(6) . . ?
C36 C31 H31 104.7 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.1(7) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 C32 108.6(7) . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 C33 115.8(7) . . ?
C35 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.1(8) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C31 C36 H36A 108.7 . . ?
C31 C36 H36B 108.7 . . ?
C35 C36 C31 114.0(7) . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
Cl1 C58 H58A 108.3 . . ?
Cl1 C58 H58B 108.3 . . ?
Cl2 C58 Cl1 115.9(7) . . ?
Cl2 C58 H58A 108.3 . . ?
Cl2 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C40 P1 C37 109.3(3) . . ?
C40 P1 C46 110.2(3) . . ?
C40 P1 C52 107.8(3) . . ?
C46 P1 C37 111.4(3) . . ?
C52 P1 C37 109.2(3) . . ?
C52 P1 C46 108.9(2) . . ?
P1 C37 H37A 108.6 . . ?
P1 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 P1 114.6(4) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.4(7) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P1 119.4(4) . . ?
C45 C40 P1 120.5(5) . . ?
C45 C40 C41 119.8(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(7) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.9(6) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 120.5 . . ?
C44 C45 C40 119.1(6) . . ?
C44 C45 H45 120.5 . . ?
C47 C46 P1 121.2(4) . . ?
C47 C46 C51 119.5(5) . . ?
C51 C46 P1 119.3(4) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(5) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.7(6) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(6) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.1(5) . . ?
C50 C51 H51 119.9 . . ?
C53 C52 P1 120.3(4) . . ?
C57 C52 P1 120.6(4) . . ?
C57 C52 C53 119.0(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.1(6) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.3(6) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(6) . . ?
C57 C56 H56 120.0 . . ?
C52 C57 C56 120.3(6) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
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 Ag2 3.3368(7) . ?
Ag1 Cu1 2.9566(9) . ?
Ag1 Cu2 2.8660(9) . ?
Ag1 S1 2.3123(17) . ?
Ag1 S4 2.3259(18) . ?
Ag2 Cu1 2.9254(8) . ?
Ag2 Cu2 2.9938(9) . ?
Ag2 S2 2.3542(16) . ?
Ag2 S6 2.3345(19) . ?
Ag3 Cu1 2.9569(9) . ?
Ag3 Cu2 2.9634(9) . ?
Ag3 S3 2.3329(15) . ?
Ag3 S5 2.3250(16) . ?
Cu1 S1 2.2621(16) . ?
Cu1 S2 2.2595(16) . ?
Cu1 S3 2.2369(16) . ?
Cu2 S4 2.2295(17) . ?
Cu2 S5 2.2508(18) . ?
Cu2 S6 2.2401(17) . ?
S1 C1 1.852(6) . ?
S2 C7 1.838(6) . ?
S3 C13 1.846(5) . ?
S4 C19 1.866(8) . ?
S5 C25 1.837(5) . ?
S6 C31 1.791(8) . ?
C1 H1 0.9800 . ?
C1 C2 1.519(9) . ?
C1 C6 1.488(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.498(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.522(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.527(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.510(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.522(8) . ?
C7 C12 1.521(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.517(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.523(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.504(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C13 C14 1.517(8) . ?
C13 C18 1.524(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.532(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.480(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.513(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.530(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9800 . ?
C19 C20 1.506(11) . ?
C19 C24 1.419(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.553(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.484(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.525(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9800 . ?
C25 C26 1.514(8) . ?
C25 C30 1.525(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.523(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.506(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.524(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.518(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9800 . ?
C31 C32 1.437(11) . ?
C31 C36 1.507(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.564(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.559(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.424(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.462(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
Cl1 C58 1.699(12) . ?
Cl2 C58 1.604(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
P1 C37 1.799(6) . ?
P1 C40 1.787(6) . ?
P1 C46 1.795(6) . ?
P1 C52 1.794(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.559(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.465(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.403(8) . ?
C40 C45 1.392(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.380(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(7) . ?
C46 C51 1.394(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.387(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.362(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.395(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.373(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(7) . ?
C52 C57 1.378(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.388(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.378(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.349(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.388(8) . ?
C57 H57 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 166.1(4) . . . . ?
Ag1 S1 C1 C6 -69.9(5) . . . . ?
Ag1 S4 C19 C20 -57.6(7) . . . . ?
Ag1 S4 C19 C24 173.0(7) . . . . ?
Ag2 S2 C7 C8 55.0(5) . . . . ?
Ag2 S2 C7 C12 -70.8(4) . . . . ?
Ag2 S6 C31 C32 23.3(8) . . . . ?
Ag2 S6 C31 C36 154.8(5) . . . . ?
Ag3 S3 C13 C14 154.2(4) . . . . ?
Ag3 S3 C13 C18 -83.7(5) . . . . ?
Ag3 S5 C25 C26 -69.8(4) . . . . ?
Ag3 S5 C25 C30 167.2(4) . . . . ?
Cu1 S1 C1 C2 82.2(4) . . . . ?
Cu1 S1 C1 C6 -153.8(4) . . . . ?
Cu1 S2 C7 C8 -28.9(5) . . . . ?
Cu1 S2 C7 C12 -154.6(3) . . . . ?
Cu1 S3 C13 C14 69.2(5) . . . . ?
Cu1 S3 C13 C18 -168.6(4) . . . . ?
Cu2 S4 C19 C20 -137.4(6) . . . . ?
Cu2 S4 C19 C24 93.2(7) . . . . ?
Cu2 S5 C25 C26 -155.0(4) . . . . ?
Cu2 S5 C25 C30 82.0(4) . . . . ?
Cu2 S6 C31 C32 -66.2(8) . . . . ?
Cu2 S6 C31 C36 65.4(6) . . . . ?
S1 C1 C2 C3 70.5(6) . . . . ?
S1 C1 C6 C5 -69.9(7) . . . . ?
S2 C7 C8 C9 177.9(5) . . . . ?
S2 C7 C12 C11 -175.7(4) . . . . ?
S3 C13 C14 C15 175.9(5) . . . . ?
S3 C13 C18 C17 -175.8(5) . . . . ?
S4 C19 C20 C21 -178.3(7) . . . . ?
S4 C19 C24 C23 177.5(8) . . . . ?
S5 C25 C26 C27 -176.5(4) . . . . ?
S5 C25 C30 C29 177.5(5) . . . . ?
S6 C31 C32 C33 -175.4(6) . . . . ?
S6 C31 C36 C35 171.1(7) . . . . ?
C1 C2 C3 C4 54.8(8) . . . . ?
C2 C1 C6 C5 53.5(8) . . . . ?
C2 C3 C4 C5 -54.2(9) . . . . ?
C3 C4 C5 C6 53.5(9) . . . . ?
C4 C5 C6 C1 -54.1(9) . . . . ?
C6 C1 C2 C3 -54.1(8) . . . . ?
C7 C8 C9 C10 54.7(8) . . . . ?
C8 C7 C12 C11 56.3(7) . . . . ?
C8 C9 C10 C11 -53.1(8) . . . . ?
C9 C10 C11 C12 53.2(8) . . . . ?
C10 C11 C12 C7 -55.4(7) . . . . ?
C12 C7 C8 C9 -55.9(7) . . . . ?
C13 C14 C15 C16 -57.2(8) . . . . ?
C14 C13 C18 C17 -53.4(8) . . . . ?
C14 C15 C16 C17 56.8(9) . . . . ?
C15 C16 C17 C18 -54.1(9) . . . . ?
C16 C17 C18 C13 52.5(9) . . . . ?
C18 C13 C14 C15 54.7(7) . . . . ?
C19 C20 C21 C22 51.8(13) . . . . ?
C20 C19 C24 C23 50.2(13) . . . . ?
C20 C21 C22 C23 -56.2(14) . . . . ?
C21 C22 C23 C24 56.8(15) . . . . ?
C22 C23 C24 C19 -52.3(14) . . . . ?
C24 C19 C20 C21 -49.8(12) . . . . ?
C25 C26 C27 C28 55.0(7) . . . . ?
C26 C25 C30 C29 54.6(7) . . . . ?
C26 C27 C28 C29 -55.2(8) . . . . ?
C27 C28 C29 C30 56.1(8) . . . . ?
C28 C29 C30 C25 -55.8(7) . . . . ?
C30 C25 C26 C27 -54.3(7) . . . . ?
C31 C32 C33 C34 -48.8(10) . . . . ?
C32 C31 C36 C35 -54.7(11) . . . . ?
C32 C33 C34 C35 48.0(10) . . . . ?
C33 C34 C35 C36 -50.7(12) . . . . ?
C34 C35 C36 C31 52.6(12) . . . . ?
C36 C31 C32 C33 53.0(10) . . . . ?
P1 C37 C38 C39 -96.7(7) . . . . ?
P1 C40 C41 C42 173.2(5) . . . . ?
P1 C40 C45 C44 -174.0(5) . . . . ?
P1 C46 C47 C48 -177.0(5) . . . . ?
P1 C46 C51 C50 177.3(5) . . . . ?
P1 C52 C53 C54 -177.9(4) . . . . ?
P1 C52 C57 C56 177.4(5) . . . . ?
C37 P1 C40 C41 153.6(5) . . . . ?
C37 P1 C40 C45 -33.3(6) . . . . ?
C37 P1 C46 C47 108.2(5) . . . . ?
C37 P1 C46 C51 -70.3(5) . . . . ?
C37 P1 C52 C53 -49.7(5) . . . . ?
C37 P1 C52 C57 133.6(5) . . . . ?
C40 P1 C37 C38 -57.8(5) . . . . ?
C40 P1 C46 C47 -130.3(5) . . . . ?
C40 P1 C46 C51 51.2(6) . . . . ?
C40 P1 C52 C53 -168.2(4) . . . . ?
C40 P1 C52 C57 15.0(6) . . . . ?
C40 C41 C42 C43 0.9(10) . . . . ?
C41 C40 C45 C44 -0.9(9) . . . . ?
C41 C42 C43 C44 -0.8(11) . . . . ?
C42 C43 C44 C45 -0.2(10) . . . . ?
C43 C44 C45 C40 1.0(10) . . . . ?
C45 C40 C41 C42 0.0(9) . . . . ?
C46 P1 C37 C38 64.3(5) . . . . ?
C46 P1 C40 C41 30.8(6) . . . . ?
C46 P1 C40 C45 -156.1(5) . . . . ?
C46 P1 C52 C53 72.2(5) . . . . ?
C46 P1 C52 C57 -104.5(5) . . . . ?
C46 C47 C48 C49 -2.1(11) . . . . ?
C47 C46 C51 C50 -1.2(10) . . . . ?
C47 C48 C49 C50 2.4(12) . . . . ?
C48 C49 C50 C51 -2.1(11) . . . . ?
C49 C50 C51 C46 1.5(11) . . . . ?
C51 C46 C47 C48 1.4(9) . . . . ?
C52 P1 C37 C38 -175.4(5) . . . . ?
C52 P1 C40 C41 -87.9(5) . . . . ?
C52 P1 C40 C45 85.2(5) . . . . ?
C52 P1 C46 C47 -12.3(6) . . . . ?
C52 P1 C46 C51 169.2(5) . . . . ?
C52 C53 C54 C55 0.5(9) . . . . ?
C53 C52 C57 C56 0.7(9) . . . . ?
C53 C54 C55 C56 0.6(9) . . . . ?
C54 C55 C56 C57 -1.0(10) . . . . ?
C55 C56 C57 C52 0.4(10) . . . . ?
C57 C52 C53 C54 -1.1(8) . . . . ?
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 0.201 0.153 0.123 144.1 44.4 ?
2 -0.201 0.847 0.877 144.1 45.1 ?
3 0.299 0.653 0.377 144.1 44.7 ?
4 0.228 0.019 0.654 28.8 0.0 ?
5 0.272 0.519 0.846 28.8 0.0 ?
6 0.701 0.347 0.623 144.1 44.8 ?
7 0.728 0.481 0.154 28.8 0.0 ?
8 0.772 -0.019 0.346 28.8 0.0 ?
