#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:04:06 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129538.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_7129538
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 H66 Ag3 Cu2 S6, C H2 Cl2, C24 H20 P'
_chemical_formula_sum            'C61 H88 Ag3 Cl2 Cu2 P S6'
_chemical_formula_weight         1566.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7242(3)
_cell_length_b                   20.2084(6)
_cell_length_c                   26.4773(9)
_cell_measurement_reflns_used    5826
_cell_measurement_temperature    190.00(10)
_cell_measurement_theta_max      28.6300
_cell_measurement_theta_min      2.3630
_cell_volume                     7343.3(4)
_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      190.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  75.00   0.50    5.00    --   15.49  19.00  60.00  152
  2  ω    -14.00  13.00   0.50    5.00    --  -16.28 -99.00 -60.00   54
  3  ω    -45.00   1.00   0.50    5.00    --  -16.28 -19.00-180.00   92
  4  ω    -74.00 -48.00   0.50    5.00    --  -16.28 -19.00-180.00   52
;
_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      0.0066994000
_diffrn_orient_matrix_UB_12      -0.0327523000
_diffrn_orient_matrix_UB_13      0.0089523000
_diffrn_orient_matrix_UB_21      0.0156037000
_diffrn_orient_matrix_UB_22      0.0126005000
_diffrn_orient_matrix_UB_23      0.0236684000
_diffrn_orient_matrix_UB_31      -0.0488124000
_diffrn_orient_matrix_UB_32      -0.0005019000
_diffrn_orient_matrix_UB_33      0.0087997000
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28701
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.413
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79063
_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    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 3795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         16024
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0532
_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)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.705
_reflns_number_gt                11702
_reflns_number_total             16024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05135k2.cif
_cod_data_source_block           2076948
_cod_depositor_comments
'Adding full bibliography for 7129533--7129538.cif.'
_cod_database_code               7129538
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C63H92Ag3Cu2Cl6PS6
_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   0.733
_shelx_estimated_absorpt_t_min   0.611
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(Cl2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31)
2.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),
  C21(H21A,H21B), C22(H22A,H22B), 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),
  C61(H61A,H61B)
2.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
  C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-01-07
_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 1.164
_oxdiff_exptl_absorpt_empirical_full_min 0.872
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.37369(5) 0.51754(4) 0.45634(3) 0.0469(2) Uani 1 1 d . . . . .
Ag2 Ag 0.27808(5) 0.40849(3) 0.37761(3) 0.04120(18) Uani 1 1 d . . . . .
Ag3 Ag 0.53087(5) 0.44073(4) 0.37525(3) 0.04198(18) Uani 1 1 d . . . . .
Cu1 Cu 0.42556(7) 0.37283(6) 0.45454(5) 0.0355(3) Uani 1 1 d . . . . .
Cu2 Cu 0.37320(7) 0.53599(5) 0.34810(4) 0.0334(2) Uani 1 1 d . . . . .
S1 S 0.36713(17) 0.43693(13) 0.51880(10) 0.0416(6) Uani 1 1 d . . . . .
S2 S 0.31004(16) 0.30857(12) 0.42012(9) 0.0364(5) Uani 1 1 d . . . . .
S3 S 0.58709(15) 0.37400(12) 0.44232(10) 0.0377(5) Uani 1 1 d . . . . .
S4 S 0.37681(15) 0.61466(11) 0.40840(10) 0.0381(5) Uani 1 1 d . . . . .
S5 S 0.50459(15) 0.50793(12) 0.30420(9) 0.0351(5) Uani 1 1 d . . . . .
S6 S 0.22233(15) 0.49943(12) 0.33075(9) 0.0358(5) Uani 1 1 d . . . . .
C1 C 0.2372(6) 0.4112(6) 0.5256(4) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.223672 0.380976 0.497488 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2270(8) 0.3721(5) 0.5722(4) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.244074 0.399371 0.600949 0.062 Uiso 1 1 calc R U . . .
H2B H 0.271816 0.335010 0.571098 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1238(8) 0.3463(6) 0.5788(5) 0.070(4) Uani 1 1 d . . . . .
H3A H 0.111282 0.312616 0.553491 0.084 Uiso 1 1 calc R U . . .
H3B H 0.118195 0.325614 0.611738 0.084 Uiso 1 1 calc R U . . .
C4 C 0.0506(7) 0.3977(6) 0.5744(5) 0.061(3) Uani 1 1 d . . . . .
H4A H 0.053605 0.425570 0.604236 0.073 Uiso 1 1 calc R U . . .
H4B H -0.013281 0.377259 0.573610 0.073 Uiso 1 1 calc R U . . .
C5 C 0.0623(8) 0.4406(7) 0.5282(5) 0.070(4) Uani 1 1 d . . . . .
H5A H 0.019573 0.478640 0.530914 0.083 Uiso 1 1 calc R U . . .
H5B H 0.043140 0.415644 0.498503 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1665(7) 0.4641(6) 0.5219(5) 0.062(3) Uani 1 1 d . . . . .
H6A H 0.173047 0.485378 0.489244 0.075 Uiso 1 1 calc R U . . .
H6B H 0.180500 0.496904 0.547642 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3630(8) 0.2523(5) 0.3731(4) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.405243 0.221720 0.391688 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4215(9) 0.2802(7) 0.3336(6) 0.079(4) Uani 1 1 d . U . . .
H8A H 0.475175 0.304210 0.348771 0.094 Uiso 1 1 calc R U . . .
H8B H 0.382222 0.311943 0.315057 0.094 Uiso 1 1 calc R U . . .
C9 C 0.4625(10) 0.2306(7) 0.2965(6) 0.084(4) Uani 1 1 d . U . . .
H9A H 0.497020 0.253924 0.269969 0.100 Uiso 1 1 calc R U . . .
H9B H 0.508899 0.202316 0.313793 0.100 Uiso 1 1 calc R U . . .
C10 C 0.3866(8) 0.1898(7) 0.2741(5) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.416313 0.153993 0.255219 0.080 Uiso 1 1 calc R U . . .
H10B H 0.348748 0.216358 0.250681 0.080 Uiso 1 1 calc R U . . .
C11 C 0.3201(15) 0.1616(9) 0.3137(7) 0.124(6) Uani 1 1 d . U . . .
H11A H 0.354739 0.127190 0.331893 0.149 Uiso 1 1 calc R U . . .
H11B H 0.264798 0.141028 0.297074 0.149 Uiso 1 1 calc R U . . .
C12 C 0.2829(11) 0.2117(8) 0.3511(5) 0.092(5) Uani 1 1 d . U . . .
H12A H 0.236592 0.240665 0.334442 0.110 Uiso 1 1 calc R U . . .
H12B H 0.248885 0.188913 0.378121 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6328(6) 0.4322(4) 0.4909(3) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.585253 0.468108 0.494533 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6417(7) 0.3976(5) 0.5407(4) 0.049(3) Uani 1 1 d . . . . .
H14A H 0.685857 0.360380 0.537545 0.059 Uiso 1 1 calc R U . . .
H14B H 0.578483 0.380875 0.550997 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6800(8) 0.4457(6) 0.5803(4) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.632879 0.480939 0.585004 0.064 Uiso 1 1 calc R U . . .
H15B H 0.686867 0.422623 0.612213 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7754(8) 0.4752(6) 0.5663(4) 0.058(3) Uani 1 1 d . . . . .
H16A H 0.824828 0.440969 0.564812 0.069 Uiso 1 1 calc R U . . .
H16B H 0.794880 0.507397 0.591548 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7663(7) 0.5083(6) 0.5157(4) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.722373 0.545710 0.518589 0.063 Uiso 1 1 calc R U . . .
H17B H 0.829573 0.525009 0.505518 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7288(6) 0.4620(5) 0.4758(4) 0.041(2) Uani 1 1 d . . . . .
H18A H 0.775952 0.426988 0.470355 0.049 Uiso 1 1 calc R U . . .
H18B H 0.721077 0.485982 0.444335 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4981(6) 0.6525(5) 0.4165(4) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.496088 0.678847 0.447565 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5790(7) 0.6048(5) 0.4217(4) 0.049(3) Uani 1 1 d . . . . .
H20A H 0.580767 0.576517 0.392138 0.059 Uiso 1 1 calc R U . . .
H20B H 0.567363 0.577028 0.450957 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6795(7) 0.6398(5) 0.4277(5) 0.054(3) Uani 1 1 d . . . . .
H21A H 0.681252 0.664113 0.459278 0.064 Uiso 1 1 calc R U . . .
H21B H 0.731193 0.607140 0.428212 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6945(7) 0.6870(6) 0.3839(5) 0.059(3) Uani 1 1 d . . . . .
H22A H 0.753140 0.712626 0.389785 0.071 Uiso 1 1 calc R U . . .
H22B H 0.704276 0.661448 0.353234 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6122(7) 0.7325(6) 0.3763(6) 0.071(4) Uani 1 1 d . . . . .
H23A H 0.623019 0.757208 0.345414 0.085 Uiso 1 1 calc R U . . .
H23B H 0.611103 0.763929 0.403976 0.085 Uiso 1 1 calc R U . . .
C24 C 0.5149(7) 0.6998(5) 0.3732(4) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.510159 0.675786 0.341542 0.060 Uiso 1 1 calc R U . . .
H24B H 0.464386 0.733378 0.373395 0.060 Uiso 1 1 calc R U . . .
C25 C 0.4687(6) 0.4524(5) 0.2519(4) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.431039 0.415319 0.265511 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5586(8) 0.4260(7) 0.2258(5) 0.076(4) Uani 1 1 d . . . . .
H26A H 0.598900 0.463035 0.215500 0.091 Uiso 1 1 calc R U . . .
H26B H 0.595792 0.400040 0.249900 0.091 Uiso 1 1 calc R U . . .
C27 C 0.5377(10) 0.3843(7) 0.1808(5) 0.078(4) Uani 1 1 d . . . . .
H27A H 0.598545 0.372572 0.164462 0.094 Uiso 1 1 calc R U . . .
H27B H 0.506334 0.343627 0.191613 0.094 Uiso 1 1 calc R U . . .
C28 C 0.4757(9) 0.4177(7) 0.1450(4) 0.065(3) Uani 1 1 d . . . . .
H28A H 0.456758 0.386473 0.119037 0.078 Uiso 1 1 calc R U . . .
H28B H 0.512986 0.452602 0.128914 0.078 Uiso 1 1 calc R U . . .
C29 C 0.3822(8) 0.4485(6) 0.1682(4) 0.057(3) Uani 1 1 d . . . . .
H29A H 0.350466 0.476429 0.143307 0.068 Uiso 1 1 calc R U . . .
H29B H 0.337159 0.413587 0.177561 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4078(7) 0.4889(6) 0.2140(4) 0.050(3) Uani 1 1 d . . . . .
H30A H 0.442855 0.528083 0.203196 0.060 Uiso 1 1 calc R U . . .
H30B H 0.348121 0.503266 0.230196 0.060 Uiso 1 1 calc R U . . .
C31 C 0.1411(5) 0.5445(4) 0.3728(3) 0.0279(17) Uani 1 1 d . . . . .
H31 H 0.174070 0.549755 0.405346 0.033 Uiso 1 1 calc R U . . .
C32 C 0.0448(5) 0.5080(5) 0.3819(4) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.013982 0.499218 0.349640 0.053 Uiso 1 1 calc R U . . .
H32B H 0.058488 0.465750 0.397789 0.053 Uiso 1 1 calc R U . . .
C33 C -0.0231(6) 0.5452(5) 0.4139(4) 0.048(3) Uani 1 1 d . . . . .
H33A H 0.003560 0.548401 0.447707 0.058 Uiso 1 1 calc R U . . .
H33B H -0.084217 0.521259 0.415986 0.058 Uiso 1 1 calc R U . . .
C34 C -0.0429(7) 0.6147(6) 0.3940(5) 0.056(3) Uani 1 1 d . . . . .
H34A H -0.078415 0.611896 0.362362 0.067 Uiso 1 1 calc R U . . .
H34B H -0.082772 0.638715 0.417995 0.067 Uiso 1 1 calc R U . . .
C35 C 0.0523(6) 0.6514(5) 0.3856(5) 0.052(3) Uani 1 1 d . . . . .
H35A H 0.038804 0.694141 0.370486 0.062 Uiso 1 1 calc R U . . .
H35B H 0.083698 0.658979 0.417942 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1198(7) 0.6129(5) 0.3518(4) 0.045(2) Uani 1 1 d . . . . .
H36A H 0.180484 0.636976 0.348082 0.054 Uiso 1 1 calc R U . . .
H36B H 0.090524 0.608582 0.318652 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5210(3) 0.3705(2) 0.6742(2) 0.1255(18) Uani 1 1 d . U . . .
Cl2 Cl 0.3920(3) 0.4764(3) 0.7001(2) 0.1279(19) Uani 1 1 d . U . . .
C61 C 0.4531(12) 0.4428(10) 0.6556(7) 0.116(6) Uani 1 1 d . U . . .
H61A H 0.498218 0.475281 0.642122 0.139 Uiso 1 1 calc R U . . .
H61B H 0.408683 0.430629 0.628706 0.139 Uiso 1 1 calc R U . . .
P1 P -0.10427(15) 0.32295(12) 0.30380(9) 0.0311(5) Uani 1 1 d . . . . .
C37 C -0.1933(6) 0.2660(4) 0.2808(3) 0.032(2) Uani 1 1 d . . . . .
C38 C -0.2073(7) 0.2058(5) 0.3035(4) 0.050(3) Uani 1 1 d . . . . .
H38 H -0.173076 0.195363 0.332715 0.059 Uiso 1 1 calc R U . . .
C39 C -0.2736(8) 0.1593(6) 0.2828(5) 0.061(3) Uani 1 1 d . . . . .
H39 H -0.286383 0.119615 0.299320 0.074 Uiso 1 1 calc R U . . .
C40 C -0.3188(7) 0.1740(6) 0.2375(4) 0.050(3) Uani 1 1 d . . . . .
H40 H -0.359897 0.143230 0.222367 0.061 Uiso 1 1 calc R U . . .
C41 C -0.3032(8) 0.2335(6) 0.2151(5) 0.062(3) Uani 1 1 d . . . . .
H41 H -0.334510 0.243335 0.184831 0.074 Uiso 1 1 calc R U . . .
C42 C -0.2409(7) 0.2800(6) 0.2368(4) 0.055(3) Uani 1 1 d . . . . .
H42 H -0.231822 0.320788 0.221207 0.066 Uiso 1 1 calc R U . . .
C43 C -0.0815(6) 0.3052(4) 0.3695(3) 0.0283(18) Uani 1 1 d . . . . .
C44 C 0.0137(6) 0.2955(4) 0.3872(4) 0.035(2) Uani 1 1 d . . . . .
H44 H 0.066296 0.299481 0.365243 0.042 Uiso 1 1 calc R U . . .
C45 C 0.0287(8) 0.2805(5) 0.4358(4) 0.050(3) Uani 1 1 d . . . . .
H45 H 0.091819 0.273783 0.447519 0.060 Uiso 1 1 calc R U . . .
C46 C -0.0512(7) 0.2747(5) 0.4699(4) 0.048(3) Uani 1 1 d . . . . .
H46 H -0.040032 0.264793 0.503693 0.058 Uiso 1 1 calc R U . . .
C47 C -0.1438(7) 0.2835(5) 0.4530(4) 0.042(2) Uani 1 1 d . . . . .
H47 H -0.195792 0.278263 0.475169 0.050 Uiso 1 1 calc R U . . .
C48 C -0.1613(6) 0.3001(5) 0.4033(4) 0.039(2) Uani 1 1 d . . . . .
H48 H -0.224494 0.307871 0.392064 0.047 Uiso 1 1 calc R U . . .
C49 C -0.1489(6) 0.4060(5) 0.2948(4) 0.037(2) Uani 1 1 d . . . . .
C50 C -0.1973(6) 0.4400(5) 0.3327(4) 0.037(2) Uani 1 1 d . . . . .
H50 H -0.206816 0.420012 0.363943 0.045 Uiso 1 1 calc R U . . .
C51 C -0.2312(6) 0.5028(5) 0.3245(4) 0.044(2) Uani 1 1 d . . . . .
H51 H -0.261453 0.525957 0.350552 0.052 Uiso 1 1 calc R U . . .
C52 C -0.2206(7) 0.5316(5) 0.2781(4) 0.054(3) Uani 1 1 d . . . . .
H52 H -0.247283 0.573071 0.271737 0.064 Uiso 1 1 calc R U . . .
C53 C -0.1699(8) 0.4987(5) 0.2406(5) 0.062(3) Uani 1 1 d . . . . .
H53 H -0.158354 0.520009 0.210059 0.075 Uiso 1 1 calc R U . . .
C54 C -0.1364(8) 0.4358(5) 0.2474(4) 0.051(3) Uani 1 1 d . . . . .
H54 H -0.106052 0.413103 0.221233 0.062 Uiso 1 1 calc R U . . .
C55 C 0.0068(6) 0.3140(4) 0.2676(3) 0.0300(18) Uani 1 1 d . . . . .
C56 C 0.0777(6) 0.3620(5) 0.2723(4) 0.038(2) Uani 1 1 d . . . . .
H56 H 0.067487 0.398359 0.293139 0.046 Uiso 1 1 calc R U . . .
C57 C 0.1641(6) 0.3557(5) 0.2457(4) 0.048(3) Uani 1 1 d . . . . .
H57 H 0.212510 0.387745 0.248286 0.057 Uiso 1 1 calc R U . . .
C58 C 0.1769(7) 0.3016(6) 0.2156(4) 0.053(3) Uani 1 1 d . . . . .
H58 H 0.234833 0.296695 0.197790 0.064 Uiso 1 1 calc R U . . .
C59 C 0.1059(7) 0.2542(6) 0.2111(5) 0.057(3) Uani 1 1 d . . . . .
H59 H 0.115590 0.217998 0.189961 0.068 Uiso 1 1 calc R U . . .
C60 C 0.0193(6) 0.2602(5) 0.2380(4) 0.043(2) Uani 1 1 d . . . . .
H60 H -0.028743 0.227866 0.235718 0.051 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 55.68(3) . . ?
Cu2 Ag1 Ag2 57.30(3) . . ?
Cu2 Ag1 Cu1 96.33(4) . . ?
S1 Ag1 Ag2 88.06(7) . . ?
S1 Ag1 Cu1 48.64(7) . . ?
S1 Ag1 Cu2 142.79(7) . . ?
S1 Ag1 S4 167.41(10) . . ?
S4 Ag1 Ag2 102.98(7) . . ?
S4 Ag1 Cu1 143.39(7) . . ?
S4 Ag1 Cu2 49.70(7) . . ?
Cu1 Ag2 Ag1 57.11(3) . . ?
Cu1 Ag2 Cu2 95.22(4) . . ?
Cu2 Ag2 Ag1 54.36(3) . . ?
S2 Ag2 Ag1 101.33(6) . . ?
S2 Ag2 Cu1 48.28(6) . . ?
S2 Ag2 Cu2 141.49(6) . . ?
S6 Ag2 Ag1 86.60(6) . . ?
S6 Ag2 Cu1 141.05(7) . . ?
S6 Ag2 Cu2 47.90(6) . . ?
S6 Ag2 S2 170.46(8) . . ?
Cu1 Ag3 Cu2 96.80(4) . . ?
S3 Ag3 Cu1 49.19(6) . . ?
S3 Ag3 Cu2 141.92(7) . . ?
S5 Ag3 Cu1 141.13(6) . . ?
S5 Ag3 Cu2 47.36(6) . . ?
S5 Ag3 S3 169.66(8) . . ?
Ag2 Cu1 Ag1 67.21(3) . . ?
Ag3 Cu1 Ag1 70.67(3) . . ?
Ag3 Cu1 Ag2 74.15(3) . . ?
S1 Cu1 Ag1 49.77(7) . . ?
S1 Cu1 Ag2 97.73(7) . . ?
S1 Cu1 Ag3 116.54(8) . . ?
S2 Cu1 Ag1 113.68(7) . . ?
S2 Cu1 Ag2 51.54(7) . . ?
S2 Cu1 Ag3 109.43(8) . . ?
S2 Cu1 S1 112.51(9) . . ?
S3 Cu1 Ag1 103.07(8) . . ?
S3 Cu1 Ag2 125.06(8) . . ?
S3 Cu1 Ag3 52.86(7) . . ?
S3 Cu1 S1 116.68(10) . . ?
S3 Cu1 S2 130.30(10) . . ?
Ag1 Cu2 Ag2 68.34(3) . . ?
Ag1 Cu2 Ag3 71.11(3) . . ?
Ag3 Cu2 Ag2 72.42(3) . . ?
S4 Cu2 Ag1 52.30(7) . . ?
S4 Cu2 Ag2 115.60(8) . . ?
S4 Cu2 Ag3 105.58(7) . . ?
S5 Cu2 Ag1 118.99(8) . . ?
S5 Cu2 Ag2 105.74(7) . . ?
S5 Cu2 Ag3 51.10(7) . . ?
S5 Cu2 S4 122.25(9) . . ?
S5 Cu2 S6 123.91(10) . . ?
S6 Cu2 Ag1 99.35(7) . . ?
S6 Cu2 Ag2 50.79(7) . . ?
S6 Cu2 Ag3 120.37(7) . . ?
S6 Cu2 S4 113.40(9) . . ?
Cu1 S1 Ag1 81.59(9) . . ?
C1 S1 Ag1 107.5(3) . . ?
C1 S1 Cu1 104.4(4) . . ?
Cu1 S2 Ag2 80.17(8) . . ?
C7 S2 Ag2 106.3(3) . . ?
C7 S2 Cu1 110.7(3) . . ?
Cu1 S3 Ag3 77.95(8) . . ?
C13 S3 Ag3 105.7(3) . . ?
C13 S3 Cu1 104.0(3) . . ?
Cu2 S4 Ag1 77.99(8) . . ?
C19 S4 Ag1 107.5(3) . . ?
C19 S4 Cu2 113.3(3) . . ?
Cu2 S5 Ag3 81.54(8) . . ?
C25 S5 Ag3 106.9(3) . . ?
C25 S5 Cu2 109.3(3) . . ?
Cu2 S6 Ag2 81.30(8) . . ?
C31 S6 Ag2 105.6(3) . . ?
C31 S6 Cu2 106.0(3) . . ?
S1 C1 H1 106.4 . . ?
C2 C1 S1 108.8(7) . . ?
C2 C1 H1 106.4 . . ?
C6 C1 S1 115.4(8) . . ?
C6 C1 H1 106.4 . . ?
C6 C1 C2 112.9(9) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.8(9) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 113.0(9) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C3 C4 C5 113.7(10) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.7(9) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 C5 113.2(10) . . ?
C1 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
S2 C7 H7 106.5 . . ?
C8 C7 S2 118.3(8) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C12 110.1(10) . . ?
C12 C7 S2 108.3(9) . . ?
C12 C7 H7 106.5 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C7 C8 C9 114.9(11) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.9(11) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.4(11) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C10 C11 C12 114.1(14) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C7 C12 C11 112.2(13) . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
S3 C13 H13 108.2 . . ?
C14 C13 S3 110.0(7) . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C18 110.4(8) . . ?
C18 C13 S3 111.5(7) . . ?
C18 C13 H13 108.2 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 109.6(9) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.9(9) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C15 C16 C17 109.1(9) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.3(9) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C17 C18 C13 111.3(8) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
S4 C19 H19 107.3 . . ?
C20 C19 S4 114.8(7) . . ?
C20 C19 H19 107.3 . . ?
C20 C19 C24 111.6(8) . . ?
C24 C19 S4 108.1(6) . . ?
C24 C19 H19 107.3 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C19 C20 C21 112.3(8) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 C20 109.2(9) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 113.1(9) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C22 C23 C24 114.7(10) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C19 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
C23 C24 C19 112.0(9) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
S5 C25 H25 109.2 . . ?
C26 C25 S5 109.8(7) . . ?
C26 C25 H25 109.2 . . ?
C30 C25 S5 110.6(7) . . ?
C30 C25 H25 109.2 . . ?
C30 C25 C26 108.9(9) . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C25 114.1(10) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 112.0(11) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C27 C28 C29 114.6(10) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 C28 110.0(9) . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C25 C30 C29 113.8(9) . . ?
C25 C30 H30A 108.8 . . ?
C25 C30 H30B 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
S6 C31 H31 108.1 . . ?
C32 C31 S6 112.6(6) . . ?
C32 C31 H31 108.1 . . ?
C36 C31 S6 110.5(6) . . ?
C36 C31 H31 108.1 . . ?
C36 C31 C32 109.2(7) . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 113.1(8) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C32 C33 C34 112.7(9) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.3(8) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.3(9) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C31 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
C35 C36 C31 111.9(8) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
Cl1 C61 H61A 108.6 . . ?
Cl1 C61 H61B 108.6 . . ?
Cl2 C61 Cl1 114.5(11) . . ?
Cl2 C61 H61A 108.6 . . ?
Cl2 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C37 P1 C43 108.7(4) . . ?
C37 P1 C49 108.8(4) . . ?
C37 P1 C55 109.3(4) . . ?
C43 P1 C49 111.8(4) . . ?
C43 P1 C55 110.2(4) . . ?
C49 P1 C55 108.0(4) . . ?
C38 C37 P1 121.2(7) . . ?
C42 C37 P1 119.1(8) . . ?
C42 C37 C38 119.4(9) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(10) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.7(11) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(10) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(11) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 120.4(11) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 P1 120.8(6) . . ?
C44 C43 C48 119.9(8) . . ?
C48 C43 P1 119.3(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(9) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(10) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(10) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(9) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 120.5 . . ?
C47 C48 C43 119.0(8) . . ?
C47 C48 H48 120.5 . . ?
C50 C49 P1 121.9(7) . . ?
C50 C49 C54 119.6(9) . . ?
C54 C49 P1 118.4(8) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(9) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(10) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.7(10) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.5(11) . . ?
C54 C53 H53 119.2 . . ?
C49 C54 H54 120.8 . . ?
C53 C54 C49 118.5(11) . . ?
C53 C54 H54 120.8 . . ?
C56 C55 P1 118.5(7) . . ?
C60 C55 P1 119.7(6) . . ?
C60 C55 C56 121.8(8) . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.6(9) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 120.7 . . ?
C58 C57 C56 118.7(9) . . ?
C58 C57 H57 120.7 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(9) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.1(10) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 118.4(9) . . ?
C55 C60 H60 120.8 . . ?
C59 C60 H60 120.8 . . ?
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 3.3048(11) . ?
Ag1 Cu1 3.0100(14) . ?
Ag1 Cu2 2.8899(14) . ?
Ag1 S1 2.323(3) . ?
Ag1 S4 2.338(3) . ?
Ag2 Cu1 2.9606(13) . ?
Ag2 Cu2 2.9922(13) . ?
Ag2 S2 2.353(3) . ?
Ag2 S6 2.346(2) . ?
Ag3 Cu1 2.8947(14) . ?
Ag3 Cu2 2.9841(13) . ?
Ag3 S3 2.360(3) . ?
Ag3 S5 2.348(3) . ?
Cu1 S1 2.284(3) . ?
Cu1 S2 2.243(3) . ?
Cu1 S3 2.240(2) . ?
Cu2 S4 2.253(3) . ?
Cu2 S5 2.219(2) . ?
Cu2 S6 2.246(2) . ?
S1 C1 1.866(9) . ?
S2 C7 1.836(9) . ?
S3 C13 1.852(9) . ?
S4 C19 1.844(8) . ?
S5 C25 1.849(10) . ?
S6 C31 1.818(8) . ?
C1 H1 0.9800 . ?
C1 C2 1.472(14) . ?
C1 C6 1.447(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.519(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.450(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.515(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.434(16) . ?
C7 C12 1.491(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.455(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.50(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.51(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C13 C14 1.498(14) . ?
C13 C18 1.503(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.485(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.502(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.501(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9800 . ?
C19 C20 1.477(13) . ?
C19 C24 1.511(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.558(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.515(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.471(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.492(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9800 . ?
C25 C26 1.511(14) . ?
C25 C30 1.499(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.488(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.442(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.552(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.504(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9800 . ?
C31 C32 1.533(10) . ?
C31 C36 1.518(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.467(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.523(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.518(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.506(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
Cl1 C61 1.801(19) . ?
Cl2 C61 1.597(18) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
P1 C37 1.786(9) . ?
P1 C43 1.802(9) . ?
P1 C49 1.803(9) . ?
P1 C55 1.809(8) . ?
C37 C38 1.371(13) . ?
C37 C42 1.365(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.418(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.357(16) . ?
C41 H41 0.9300 . ?
C41 C42 1.395(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.402(12) . ?
C43 C48 1.418(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.339(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.424(15) . ?
C46 H46 0.9300 . ?
C46 C47 1.358(13) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(13) . ?
C49 C54 1.401(14) . ?
C50 H50 0.9300 . ?
C50 C51 1.369(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.369(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(15) . ?
C53 H53 0.9300 . ?
C53 C54 1.365(14) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(12) . ?
C55 C60 1.352(12) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(13) . ?
C57 H57 0.9300 . ?
C57 C58 1.365(15) . ?
C58 H58 0.9300 . ?
C58 C59 1.371(15) . ?
C59 H59 0.9300 . ?
C59 C60 1.390(13) . ?
C60 H60 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 -167.1(7) . . . . ?
Ag1 S1 C1 C6 -39.1(10) . . . . ?
Ag1 S4 C19 C20 34.8(9) . . . . ?
Ag1 S4 C19 C24 160.2(6) . . . . ?
Ag2 S2 C7 C8 32.2(10) . . . . ?
Ag2 S2 C7 C12 -93.8(9) . . . . ?
Ag2 S6 C31 C32 -71.5(6) . . . . ?
Ag2 S6 C31 C36 166.0(5) . . . . ?
Ag3 S3 C13 C14 162.7(6) . . . . ?
Ag3 S3 C13 C18 -74.4(6) . . . . ?
Ag3 S5 C25 C26 -86.0(8) . . . . ?
Ag3 S5 C25 C30 153.8(6) . . . . ?
Cu1 S1 C1 C2 107.3(7) . . . . ?
Cu1 S1 C1 C6 -124.7(9) . . . . ?
Cu1 S2 C7 C8 -53.2(10) . . . . ?
Cu1 S2 C7 C12 -179.2(8) . . . . ?
Cu1 S3 C13 C14 81.6(6) . . . . ?
Cu1 S3 C13 C18 -155.5(6) . . . . ?
Cu2 S4 C19 C20 -49.4(9) . . . . ?
Cu2 S4 C19 C24 76.0(7) . . . . ?
Cu2 S5 C25 C26 -172.8(7) . . . . ?
Cu2 S5 C25 C30 67.0(7) . . . . ?
Cu2 S6 C31 C32 -156.7(6) . . . . ?
Cu2 S6 C31 C36 80.8(6) . . . . ?
S1 C1 C2 C3 -177.0(8) . . . . ?
S1 C1 C6 C5 -179.4(9) . . . . ?
S2 C7 C8 C9 179.9(10) . . . . ?
S2 C7 C12 C11 -177.3(11) . . . . ?
S3 C13 C14 C15 179.5(7) . . . . ?
S3 C13 C18 C17 -179.1(7) . . . . ?
S4 C19 C20 C21 179.2(8) . . . . ?
S4 C19 C24 C23 -179.5(9) . . . . ?
S5 C25 C26 C27 -176.1(10) . . . . ?
S5 C25 C30 C29 175.5(7) . . . . ?
S6 C31 C32 C33 -177.3(7) . . . . ?
S6 C31 C36 C35 179.7(7) . . . . ?
C1 C2 C3 C4 -51.7(15) . . . . ?
C2 C1 C6 C5 -53.5(15) . . . . ?
C2 C3 C4 C5 49.5(16) . . . . ?
C3 C4 C5 C6 -48.1(16) . . . . ?
C4 C5 C6 C1 49.7(16) . . . . ?
C6 C1 C2 C3 53.6(13) . . . . ?
C7 C8 C9 C10 55.0(18) . . . . ?
C8 C7 C12 C11 52.0(17) . . . . ?
C8 C9 C10 C11 -49.3(19) . . . . ?
C9 C10 C11 C12 49(2) . . . . ?
C10 C11 C12 C7 -50(2) . . . . ?
C12 C7 C8 C9 -55.0(16) . . . . ?
C13 C14 C15 C16 -57.5(12) . . . . ?
C14 C13 C18 C17 -56.4(10) . . . . ?
C14 C15 C16 C17 56.0(13) . . . . ?
C15 C16 C17 C18 -55.1(12) . . . . ?
C16 C17 C18 C13 56.2(11) . . . . ?
C18 C13 C14 C15 56.0(10) . . . . ?
C19 C20 C21 C22 -54.9(13) . . . . ?
C20 C19 C24 C23 -52.3(13) . . . . ?
C20 C21 C22 C23 51.7(13) . . . . ?
C21 C22 C23 C24 -51.4(16) . . . . ?
C22 C23 C24 C19 50.3(16) . . . . ?
C24 C19 C20 C21 55.7(12) . . . . ?
C25 C26 C27 C28 53.7(17) . . . . ?
C26 C25 C30 C29 54.8(12) . . . . ?
C26 C27 C28 C29 -50.2(17) . . . . ?
C27 C28 C29 C30 49.4(15) . . . . ?
C28 C29 C30 C25 -51.8(13) . . . . ?
C30 C25 C26 C27 -54.8(15) . . . . ?
C31 C32 C33 C34 54.2(12) . . . . ?
C32 C31 C36 C35 55.3(11) . . . . ?
C32 C33 C34 C35 -53.6(12) . . . . ?
C33 C34 C35 C36 54.6(13) . . . . ?
C34 C35 C36 C31 -57.2(12) . . . . ?
C36 C31 C32 C33 -54.1(11) . . . . ?
P1 C37 C38 C39 -175.7(8) . . . . ?
P1 C37 C42 C41 173.3(9) . . . . ?
P1 C43 C44 C45 -178.0(7) . . . . ?
P1 C43 C48 C47 177.0(7) . . . . ?
P1 C49 C50 C51 -179.3(7) . . . . ?
P1 C49 C54 C53 -179.8(9) . . . . ?
P1 C55 C56 C57 178.8(8) . . . . ?
P1 C55 C60 C59 -179.3(8) . . . . ?
C37 P1 C43 C44 127.7(7) . . . . ?
C37 P1 C43 C48 -51.3(8) . . . . ?
C37 P1 C49 C50 94.9(8) . . . . ?
C37 P1 C49 C54 -83.1(9) . . . . ?
C37 P1 C55 C56 167.0(7) . . . . ?
C37 P1 C55 C60 -14.7(9) . . . . ?
C37 C38 C39 C40 4.3(16) . . . . ?
C38 C37 C42 C41 -0.1(15) . . . . ?
C38 C39 C40 C41 -3.4(16) . . . . ?
C39 C40 C41 C42 0.8(17) . . . . ?
C40 C41 C42 C37 1.0(18) . . . . ?
C42 C37 C38 C39 -2.5(15) . . . . ?
C43 P1 C37 C38 -23.9(9) . . . . ?
C43 P1 C37 C42 162.9(7) . . . . ?
C43 P1 C49 C50 -25.2(9) . . . . ?
C43 P1 C49 C54 156.8(8) . . . . ?
C43 P1 C55 C56 -73.6(8) . . . . ?
C43 P1 C55 C60 104.7(8) . . . . ?
C43 C44 C45 C46 -0.4(15) . . . . ?
C44 C43 C48 C47 -2.0(13) . . . . ?
C44 C45 C46 C47 0.9(15) . . . . ?
C45 C46 C47 C48 -2.0(15) . . . . ?
C46 C47 C48 C43 2.6(14) . . . . ?
C48 C43 C44 C45 1.0(13) . . . . ?
C49 P1 C37 C38 -145.8(8) . . . . ?
C49 P1 C37 C42 41.0(9) . . . . ?
C49 P1 C43 C44 -112.2(7) . . . . ?
C49 P1 C43 C48 68.8(8) . . . . ?
C49 P1 C55 C56 48.8(9) . . . . ?
C49 P1 C55 C60 -133.0(8) . . . . ?
C49 C50 C51 C52 2.4(14) . . . . ?
C50 C49 C54 C53 2.2(15) . . . . ?
C50 C51 C52 C53 -4.3(16) . . . . ?
C51 C52 C53 C54 5.2(18) . . . . ?
C52 C53 C54 C49 -4.1(18) . . . . ?
C54 C49 C50 C51 -1.3(14) . . . . ?
C55 P1 C37 C38 96.4(9) . . . . ?
C55 P1 C37 C42 -76.8(8) . . . . ?
C55 P1 C43 C44 7.9(8) . . . . ?
C55 P1 C43 C48 -171.1(7) . . . . ?
C55 P1 C49 C50 -146.5(7) . . . . ?
C55 P1 C49 C54 35.5(9) . . . . ?
C55 C56 C57 C58 -0.3(15) . . . . ?
C56 C55 C60 C59 -1.1(15) . . . . ?
C56 C57 C58 C59 0.5(17) . . . . ?
C57 C58 C59 C60 -1.0(19) . . . . ?
C58 C59 C60 C55 1.3(17) . . . . ?
C60 C55 C56 C57 0.6(15) . . . . ?
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 -0.184 -0.250 0.500 659.0 218.2 ?
2 -0.570 0.250 1.000 659.0 216.9 ?
3 0.088 0.958 0.847 7.1 2.0 ?
4 0.133 0.188 0.666 17.7 0.0 ?
5 0.367 0.812 0.166 17.7 0.0 ?
6 0.413 0.042 0.347 7.1 2.1 ?
7 0.588 0.542 0.153 7.1 2.1 ?
8 0.633 0.312 0.334 17.7 0.0 ?
9 0.867 0.688 0.834 17.7 0.0 ?
10 0.912 0.458 0.653 7.1 2.0 ?
