#------------------------------------------------------------------------------
#$Date: 2021-04-30 00:54:59 +0300 (Fri, 30 Apr 2021) $
#$Revision: 264707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518644.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_4518644
loop_
_publ_author_name
'Han, Bao-Liang'
'Wang, Zhi'
'Gupta, Rakesh Kumar'
'Feng, Lei'
'Wang, Suna'
'Kurmoo, Mohamedally'
'Gao, Zhi-Yong'
'Schein, Stan'
'Tung, Chen-Ho'
'Sun, Di'
_publ_section_title
;
 Precise Implantation of an Archimedean Ag@Cu₁₂ Cuboctahedron
 into a Platonic Cu₄Bis(diphenylphosphino)hexane₆
 Tetrahedron.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.1c00942
_journal_year                    2021
_chemical_formula_moiety         'C180 H192 Ag Cu16 P12 S8'
_chemical_formula_sum            'C180 H192 Ag Cu16 P12 S8'
_chemical_formula_weight         4107.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.1664(7)
_cell_length_b                   17.0909(6)
_cell_length_c                   22.9344(7)
_cell_measurement_reflns_used    13387
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      25.7540
_cell_measurement_theta_min      3.2490
_cell_volume                     9861.1(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -19.00  20.00   1.00  120.00    --   -5.62  57.00  90.00   39
  2  ω     43.00  73.00   1.00  120.00    --   -5.62  29.00 109.00   30
  3  ω     41.00  68.00   1.00  120.00    --   -5.62  57.00  90.00   27
  4  ω    -25.00  24.00   1.00  120.00    --   -5.62  29.00 109.00   49
  5  ω    -25.00  32.00   1.00  120.00    --   -5.62 -99.00 -60.00   57
  6  ω    -63.00  27.00   1.00  120.00    --    6.79 -57.00-150.00   90
  7  ω    -66.00  33.00   1.00  120.00    --    6.79 -77.00 -60.00   99
  8  ω    -80.00 -16.00   1.00  120.00    --   -5.62 -29.00 -52.00   64
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218705000
_diffrn_orient_matrix_UB_12      0.0244123000
_diffrn_orient_matrix_UB_13      0.0076447000
_diffrn_orient_matrix_UB_21      -0.0108271000
_diffrn_orient_matrix_UB_22      0.0301062000
_diffrn_orient_matrix_UB_23      -0.0179691000
_diffrn_orient_matrix_UB_31      -0.0141072000
_diffrn_orient_matrix_UB_32      0.0147978000
_diffrn_orient_matrix_UB_33      0.0240176000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57642
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         3.202
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             4182
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 4795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         16798
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0782P)²+13.9217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.907
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                13360
_reflns_number_total             16798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nn1c00942_si_002.cif
_cod_data_source_block           SD/AgCu16a
_cod_database_code               4518644
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CuCNP
_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   0.942
_shelx_estimated_absorpt_t_min   0.906
_diffrn_oxdiff_ac3_digest_frames
;
01120ec8ecd7e95015821c8fba860770900045592dd
;
_diffrn_oxdiff_ac3_digest_hkl
;
010af54f5e9dca917de7c247f83a346d51fd10
;
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C76-C75
 1.55 with sigma of 0.01
 H57-H83A
 1.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.08
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.08
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.08
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
  C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
 C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C49(H49), C55(H55), C56(H56),
  C57(H57), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C67(H67), C69(H69), C70(H70), C71(H71), C72(H72)
4.c Fitted hexagon refined as free rotating group:
 C51(C52,C53,C54,C49,C50)
;
_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 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.678
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-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 0.5000 0.57082(7) 0.5000 0.0265(2) Uani 1 2 d S T P . .
Cu1 Cu 0.65826(5) 0.35903(8) 0.38585(5) 0.0333(3) Uani 1 1 d . . . . .
Cu2 Cu 0.51096(5) 0.45613(8) 0.41021(5) 0.0345(3) Uani 1 1 d . . . . .
Cu3 Cu 0.57680(5) 0.45324(8) 0.52660(5) 0.0336(3) Uani 1 1 d . . . . .
Cu4 Cu 0.59366(4) 0.56584(8) 0.43691(5) 0.0344(3) Uani 1 1 d . . . . .
Cu5 Cu 0.57797(5) 0.68771(8) 0.51786(5) 0.0335(3) Uani 1 1 d . . . . .
Cu6 Cu 0.56327(4) 0.57739(8) 0.60810(5) 0.0325(3) Uani 1 1 d . . . . .
Cu7 Cu 0.47969(5) 0.68781(8) 0.58585(5) 0.0337(3) Uani 1 1 d . . . . .
Cu8 Cu 0.61220(5) 0.78399(8) 0.68000(5) 0.0329(3) Uani 1 1 d . . . . .
S1 S 0.56261(10) 0.70369(16) 0.60931(11) 0.0356(6) Uani 1 1 d . . . . .
S2 S 0.57057(10) 0.45371(17) 0.62078(12) 0.0375(6) Uani 1 1 d . . . . .
S3 S 0.59320(10) 0.43976(18) 0.43525(12) 0.0388(6) Uani 1 1 d . . . . .
S4 S 0.60523(11) 0.68902(18) 0.42954(12) 0.0392(6) Uani 1 1 d . . . . .
P1 P 0.40019(13) 0.71799(19) 0.23344(12) 0.0423(7) Uani 1 1 d . . . . .
P2 P 0.55921(10) 0.89433(16) 0.67318(11) 0.0289(6) Uani 1 1 d . . . . .
P3 P 0.69366(11) 0.7872(2) 0.63547(13) 0.0431(7) Uani 1 1 d . . . . .
P4 P 0.60376(11) 0.27010(19) 0.33867(13) 0.0421(7) Uani 1 1 d . . . . .
P5 P 0.69333(11) 0.43972(19) 0.31798(13) 0.0415(7) Uani 1 1 d . . . . .
P6 P 0.70787(11) 0.32816(17) 0.46852(12) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.3101(5) 0.6953(8) 0.1605(6) 0.060(4) Uani 1 1 d . . . . .
H1 H 0.3185 0.7447 0.1440 0.072 Uiso 1 1 calc R . . . .
C2 C 0.3436(5) 0.6623(7) 0.2042(5) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.3296(5) 0.5908(8) 0.2286(5) 0.056(4) Uani 1 1 d . . . . .
H3 H 0.3505 0.5702 0.2601 0.068 Uiso 1 1 calc R . . . .
C4 C 0.2868(5) 0.5498(8) 0.2085(6) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.2796 0.4995 0.2241 0.066 Uiso 1 1 calc R . . . .
C5 C 0.2527(5) 0.5816(9) 0.1644(5) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.2222 0.5536 0.1508 0.071 Uiso 1 1 calc R . . . .
C6 C 0.2646(5) 0.6549(9) 0.1416(5) 0.060(4) Uani 1 1 d . . . . .
H6 H 0.2415 0.6775 0.1128 0.072 Uiso 1 1 calc R . . . .
C7 C 0.4570(8) 0.8082(16) 0.0792(7) 0.100(7) Uani 1 1 d . . . . .
H7 H 0.4777 0.7915 0.0474 0.120 Uiso 1 1 calc R . . . .
C8 C 0.4480(6) 0.7546(10) 0.1254(6) 0.071(4) Uani 1 1 d . . . . .
H8 H 0.4627 0.7035 0.1252 0.085 Uiso 1 1 calc R . . . .
C9 C 0.4165(5) 0.7800(8) 0.1714(4) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.3951(5) 0.8531(8) 0.1669(5) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.3723 0.8716 0.1962 0.067 Uiso 1 1 calc R . . . .
C11 C 0.4065(6) 0.9016(10) 0.1190(7) 0.076(5) Uani 1 1 d . . . . .
H11 H 0.3907 0.9520 0.1162 0.091 Uiso 1 1 calc R . . . .
C12 C 0.4380(8) 0.8787(13) 0.0786(7) 0.083(5) Uani 1 1 d . . . . .
H12 H 0.4473 0.9138 0.0485 0.099 Uiso 1 1 calc R . . . .
C13 C 0.4528(4) 0.8468(6) 0.6710(5) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.4571 0.8373 0.6305 0.044 Uiso 1 1 calc R . . . .
C14 C 0.4056(5) 0.8289(8) 0.6962(6) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.3777 0.8059 0.6735 0.065 Uiso 1 1 calc R . . . .
C15 C 0.3985(5) 0.8445(9) 0.7550(7) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.3652 0.8333 0.7718 0.085 Uiso 1 1 calc R . . . .
C16 C 0.4381(6) 0.8753(9) 0.7887(6) 0.063(4) Uani 1 1 d . . . . .
H16 H 0.4336 0.8839 0.8292 0.076 Uiso 1 1 calc R . . . .
C17 C 0.4850(5) 0.8937(7) 0.7628(5) 0.045(3) Uani 1 1 d . . . . .
H17 H 0.5123 0.9178 0.7859 0.054 Uiso 1 1 calc R . . . .
C18 C 0.4945(4) 0.8786(6) 0.7040(5) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.5467(5) 1.0475(7) 0.7185(5) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.5105 1.0429 0.7063 0.055 Uiso 1 1 calc R . . . .
C20 C 0.5629(6) 1.1142(8) 0.7459(6) 0.061(4) Uani 1 1 d . . . . .
H20 H 0.5378 1.1540 0.7538 0.074 Uiso 1 1 calc R . . . .
C21 C 0.6149(7) 1.1242(8) 0.7620(6) 0.071(4) Uani 1 1 d . . . . .
H21 H 0.6265 1.1717 0.7795 0.085 Uiso 1 1 calc R . . . .
C22 C 0.6507(5) 1.0636(10) 0.7525(5) 0.063(4) Uani 1 1 d . . . . .
H22 H 0.6869 1.0694 0.7647 0.076 Uiso 1 1 calc R . . . .
C23 C 0.6342(5) 0.9947(8) 0.7254(5) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.6590 0.9539 0.7189 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5810(4) 0.9857(7) 0.7077(4) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.7470(5) 0.8231(9) 0.7398(5) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.7129 0.8220 0.7564 0.061 Uiso 1 1 calc R . . . .
C26 C 0.7924(5) 0.8419(7) 0.7746(6) 0.056(3) Uani 1 1 d . . . . .
H26 H 0.7884 0.8529 0.8149 0.067 Uiso 1 1 calc R . . . .
C27 C 0.8407(5) 0.8445(7) 0.7519(6) 0.059(4) Uani 1 1 d . . . . .
H27 H 0.8706 0.8574 0.7761 0.071 Uiso 1 1 calc R . . . .
C28 C 0.8475(5) 0.8287(8) 0.6932(6) 0.059(4) Uani 1 1 d . . . . .
H28 H 0.8817 0.8321 0.6767 0.071 Uiso 1 1 calc R . . . .
C29 C 0.8038(4) 0.8081(8) 0.6596(6) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.8085 0.7945 0.6199 0.060 Uiso 1 1 calc R . . . .
C30 C 0.7528(4) 0.8064(7) 0.6820(5) 0.042(3) Uani 1 1 d . . . . .
C31 C 0.7390(7) 0.9730(10) 0.5329(7) 0.078(5) Uani 1 1 d . . . . .
H31 H 0.7640 1.0145 0.5357 0.094 Uiso 1 1 calc R . . . .
C32 C 0.7074(6) 0.9620(12) 0.4821(6) 0.078(5) Uani 1 1 d . . . . .
H32 H 0.7119 0.9948 0.4492 0.093 Uiso 1 1 calc R . . . .
C33 C 0.6714(6) 0.9058(9) 0.4805(6) 0.068(4) Uani 1 1 d . . . . .
H33 H 0.6483 0.9002 0.4474 0.082 Uiso 1 1 calc R . . . .
C34 C 0.6674(5) 0.8561(8) 0.5262(5) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.6412 0.8160 0.5239 0.063 Uiso 1 1 calc R . . . .
C35 C 0.6990(4) 0.8607(9) 0.5757(5) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.7325(6) 0.9214(9) 0.5787(6) 0.064(4) Uani 1 1 d . . . . .
H36 H 0.7527 0.9295 0.6137 0.077 Uiso 1 1 calc R . . . .
C37 C 0.8236(8) 0.6043(11) 0.3832(9) 0.103(6) Uani 1 1 d . . . . .
H37 H 0.8497 0.6411 0.3959 0.123 Uiso 1 1 calc R . . . .
C38 C 0.8366(7) 0.5511(13) 0.3399(8) 0.106(8) Uani 1 1 d . . . . .
H38 H 0.8717 0.5492 0.3256 0.127 Uiso 1 1 calc R . . . .
C39 C 0.7986(5) 0.5020(8) 0.3184(6) 0.060(4) Uani 1 1 d . . . . .
H39 H 0.8064 0.4663 0.2880 0.072 Uiso 1 1 calc R . . . .
C40 C 0.7479(5) 0.5045(7) 0.3414(5) 0.049(3) Uani 1 1 d . . . . .
C41 C 0.7367(6) 0.5574(7) 0.3852(6) 0.059(4) Uani 1 1 d . . . . .
H41 H 0.7019 0.5603 0.3999 0.071 Uiso 1 1 calc R . . . .
C42 C 0.7761(6) 0.6059(8) 0.4075(6) 0.067(4) Uani 1 1 d . . . . .
H42 H 0.7695 0.6396 0.4394 0.080 Uiso 1 1 calc R . . . .
C43 C 0.5410(8) 0.3287(14) 0.1540(8) 0.105(7) Uani 1 1 d . . . . .
H43 H 0.5283 0.3404 0.1156 0.126 Uiso 1 1 calc R . . . .
C44 C 0.5836(7) 0.2838(13) 0.1618(7) 0.097(6) Uani 1 1 d . . . . .
H44 H 0.6012 0.2642 0.1286 0.117 Uiso 1 1 calc R . . . .
C45 C 0.6030(7) 0.2648(11) 0.2169(6) 0.079(5) Uani 1 1 d . . . . .
H45 H 0.6336 0.2325 0.2216 0.095 Uiso 1 1 calc R . . . .
C46 C 0.5784(5) 0.2923(8) 0.2635(6) 0.056(3) Uani 1 1 d . . . . .
C47 C 0.5342(7) 0.3416(11) 0.2564(8) 0.089(5) Uani 1 1 d . . . . .
H47 H 0.5173 0.3634 0.2893 0.107 Uiso 1 1 calc R . . . .
C48 C 0.5156(7) 0.3578(14) 0.2000(8) 0.104(7) Uani 1 1 d . . . . .
H48 H 0.4849 0.3894 0.1941 0.125 Uiso 1 1 calc R . . . .
C51 C 0.7973(4) 0.2308(8) 0.4945(6) 0.104(4) Uani 1 1 d . U . . .
H51 H 0.7759 0.2042 0.5218 0.125 Uiso 1 1 calc R . . . .
C52 C 0.8494(4) 0.2071(8) 0.4865(6) 0.108(4) Uani 1 1 d G U . . .
H52 H 0.8637 0.1644 0.5083 0.130 Uiso 1 1 calc R . . . .
C53 C 0.8806(3) 0.2460(9) 0.4467(6) 0.112(4) Uani 1 1 d G U . . .
H53 H 0.9163 0.2298 0.4412 0.134 Uiso 1 1 calc R . . . .
C54 C 0.8597(4) 0.3085(9) 0.4148(6) 0.118(4) Uani 1 1 d G U . . .
H54 H 0.8811 0.3351 0.3876 0.141 Uiso 1 1 calc R . . . .
C49 C 0.8076(4) 0.3322(8) 0.4228(6) 0.112(4) Uani 1 1 d G U . . .
H49 H 0.7933 0.3749 0.4011 0.134 Uiso 1 1 calc R . . . .
C50 C 0.7763(3) 0.2933(8) 0.4627(6) 0.100(3) Uani 1 1 d G U . . .
C55 C 0.7541(6) 0.2985(10) 0.1635(7) 0.077(3) Uani 1 1 d . U . . .
H55 H 0.7654 0.2673 0.1319 0.092 Uiso 1 1 calc R . . . .
C56 C 0.7300(6) 0.3677(11) 0.1530(7) 0.077(3) Uani 1 1 d . U . . .
H56 H 0.7263 0.3862 0.1140 0.093 Uiso 1 1 calc R . . . .
C57 C 0.7104(5) 0.4125(9) 0.1984(6) 0.070(2) Uani 1 1 d . U . . .
H57 H 0.6920 0.4598 0.1900 0.084 Uiso 1 1 calc DR . . . .
C58 C 0.7177(5) 0.3884(9) 0.2556(6) 0.060(2) Uani 1 1 d . U . . .
C59 C 0.7444(6) 0.3186(10) 0.2641(6) 0.069(3) Uani 1 1 d . U . . .
H59 H 0.7508 0.3004 0.3028 0.083 Uiso 1 1 calc R . . . .
C60 C 0.7622(6) 0.2737(11) 0.2175(7) 0.076(3) Uani 1 1 d . U . . .
H60 H 0.7801 0.2256 0.2247 0.091 Uiso 1 1 calc R . . . .
C61 C 0.6309(4) 0.1718(8) 0.3315(5) 0.043(3) Uani 1 1 d . . . . .
C62 C 0.6822(5) 0.1571(7) 0.3459(5) 0.048(3) Uani 1 1 d . . . . .
H62 H 0.7049 0.1991 0.3573 0.058 Uiso 1 1 calc R . . . .
C63 C 0.7026(5) 0.0806(9) 0.3442(5) 0.058(3) Uani 1 1 d . . . . .
H63 H 0.7388 0.0705 0.3540 0.070 Uiso 1 1 calc R . . . .
C64 C 0.6687(6) 0.0208(8) 0.3281(6) 0.061(4) Uani 1 1 d . . . . .
H64 H 0.6810 -0.0317 0.3287 0.073 Uiso 1 1 calc R . . . .
C65 C 0.6173(6) 0.0367(9) 0.3112(7) 0.065(4) Uani 1 1 d . . . . .
H65 H 0.5946 -0.0044 0.2980 0.077 Uiso 1 1 calc R . . . .
C66 C 0.5991(5) 0.1104(9) 0.3131(7) 0.061(4) Uani 1 1 d . . . . .
H66 H 0.5632 0.1205 0.3014 0.073 Uiso 1 1 calc R . . . .
C67 C 0.6733(5) 0.1814(7) 0.5069(5) 0.051(3) Uani 1 1 d . . . . .
H67 H 0.6873 0.1617 0.4718 0.061 Uiso 1 1 calc R . . . .
C68 C 0.6782(4) 0.2605(7) 0.5202(5) 0.041(3) Uani 1 1 d . . . . .
C69 C 0.6553(4) 0.2860(8) 0.5710(4) 0.040(3) Uani 1 1 d . . . . .
H69 H 0.6572 0.3400 0.5804 0.048 Uiso 1 1 calc R . . . .
C70 C 0.6296(5) 0.2358(8) 0.6089(5) 0.053(3) Uani 1 1 d . . . . .
H70 H 0.6141 0.2553 0.6433 0.064 Uiso 1 1 calc R . . . .
C71 C 0.6272(5) 0.1566(9) 0.5954(6) 0.058(4) Uani 1 1 d . . . . .
H71 H 0.6110 0.1206 0.6210 0.070 Uiso 1 1 calc R . . . .
C72 C 0.6485(5) 0.1316(8) 0.5445(6) 0.053(3) Uani 1 1 d . . . . .
H72 H 0.6460 0.0777 0.5347 0.064 Uiso 1 1 calc R . . . .
C73 C 0.7183(5) 0.4179(7) 0.5098(5) 0.043(3) Uani 1 1 d . . . . .
H73A H 0.7318 0.4575 0.4825 0.051 Uiso 1 1 calc R . . . .
H73B H 0.6829 0.4362 0.5220 0.051 Uiso 1 1 calc R . . . .
C74 C 0.7551(4) 0.4193(7) 0.5643(5) 0.043(3) Uani 1 1 d . . . . .
H74A H 0.7533 0.3682 0.5845 0.051 Uiso 1 1 calc R . . . .
H74B H 0.7922 0.4275 0.5524 0.051 Uiso 1 1 calc R . . . .
C75 C 0.7394(6) 0.4844(7) 0.6062(6) 0.061(4) Uani 1 1 d D . . . .
H75A H 0.7042 0.4713 0.6219 0.073 Uiso 1 1 calc R . . . .
H75B H 0.7653 0.4847 0.6395 0.073 Uiso 1 1 calc R . . . .
C76 C 0.7366(6) 0.5656(8) 0.5812(6) 0.071(4) Uani 1 1 d D . . . .
H76A H 0.7128 0.5649 0.5462 0.086 Uiso 1 1 calc R . . . .
H76B H 0.7725 0.5808 0.5687 0.086 Uiso 1 1 calc R . . . .
C77 C 0.7162(6) 0.6289(8) 0.6244(6) 0.063(4) Uani 1 1 d . . . . .
H77A H 0.6810 0.6137 0.6391 0.076 Uiso 1 1 calc R . . . .
H77B H 0.7412 0.6343 0.6582 0.076 Uiso 1 1 calc R . . . .
C78 C 0.7122(5) 0.7011(9) 0.5932(6) 0.062(4) Uani 1 1 d . . . . .
H78A H 0.6857 0.6945 0.5610 0.075 Uiso 1 1 calc R . . . .
H78B H 0.7469 0.7116 0.5755 0.075 Uiso 1 1 calc R . . . .
C79 C 0.4525(5) 0.6419(8) 0.2345(6) 0.061(3) Uani 1 1 d . U . . .
H79A H 0.4440 0.6026 0.2646 0.074 Uiso 1 1 calc R . . . .
H79B H 0.4518 0.6149 0.1963 0.074 Uiso 1 1 calc R . . . .
C80 C 0.5087(6) 0.6728(9) 0.2469(6) 0.067(3) Uani 1 1 d . U . . .
H80A H 0.5099 0.6999 0.2851 0.080 Uiso 1 1 calc R . . . .
H80B H 0.5180 0.7112 0.2165 0.080 Uiso 1 1 calc R . . . .
C81 C 0.5520(6) 0.6007(10) 0.2477(7) 0.081(3) Uani 1 1 d . U . . .
H81A H 0.5449 0.5653 0.2808 0.098 Uiso 1 1 calc R . . . .
H81B H 0.5481 0.5702 0.2112 0.098 Uiso 1 1 calc R . . . .
C82 C 0.6063(7) 0.6313(11) 0.2534(8) 0.087(3) Uani 1 1 d . U . . .
H82A H 0.6104 0.6582 0.2916 0.105 Uiso 1 1 calc R . . . .
H82B H 0.6114 0.6709 0.2226 0.105 Uiso 1 1 calc R . . . .
C83 C 0.6509(7) 0.5688(10) 0.2491(7) 0.088(3) Uani 1 1 d . U . . .
H83A H 0.6516 0.5480 0.2089 0.106 Uiso 1 1 calc DR . . . .
H83B H 0.6858 0.5929 0.2584 0.106 Uiso 1 1 calc R . . . .
C84 C 0.6414(7) 0.5072(11) 0.2885(7) 0.082(3) Uani 1 1 d . U . . .
H84A H 0.6138 0.4738 0.2697 0.098 Uiso 1 1 calc R . . . .
H84B H 0.6248 0.5314 0.3228 0.098 Uiso 1 1 calc R . . . .
C85 C 0.4809(5) 0.9884(8) 0.5234(5) 0.047(3) Uani 1 1 d . . . . .
H85A H 0.4580 0.9415 0.5189 0.056 Uiso 1 1 calc R . . . .
H85B H 0.4578 1.0350 0.5187 0.056 Uiso 1 1 calc R . . . .
C86 C 0.5055(5) 0.9888(8) 0.5852(5) 0.044(3) Uani 1 1 d . . . . .
H86A H 0.4765 0.9876 0.6135 0.053 Uiso 1 1 calc R . . . .
H86B H 0.5253 1.0384 0.5911 0.053 Uiso 1 1 calc R . . . .
C87 C 0.5435(4) 0.9199(6) 0.5981(4) 0.034(2) Uani 1 1 d . . . . .
H87A H 0.5774 0.9312 0.5789 0.041 Uiso 1 1 calc R . . . .
H87B H 0.5281 0.8729 0.5789 0.041 Uiso 1 1 calc R . . . .
C88 C 0.4970(5) 0.2239(9) 0.4694(6) 0.062(4) Uani 1 1 d . . . . .
H88A H 0.4743 0.2688 0.4576 0.074 Uiso 1 1 calc R . . . .
H88B H 0.4781 0.1755 0.4573 0.074 Uiso 1 1 calc R . . . .
C89 C 0.5502(5) 0.2289(8) 0.4358(6) 0.058(4) Uani 1 1 d . . . . .
H89A H 0.5743 0.2667 0.4558 0.070 Uiso 1 1 calc R . . . .
H89B H 0.5677 0.1771 0.4366 0.070 Uiso 1 1 calc R . . . .
C90 C 0.5417(5) 0.2529(8) 0.3761(6) 0.055(3) Uani 1 1 d . . . . .
H90A H 0.5203 0.3015 0.3752 0.067 Uiso 1 1 calc R . . . .
H90B H 0.5211 0.2119 0.3550 0.067 Uiso 1 1 calc R . . . .
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_
_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 Cu2 93.53(6) . 2_656 ?
Cu2 Ag1 Cu6 58.32(4) 2_656 . ?
Cu2 Ag1 Cu6 125.31(4) 2_656 2_656 ?
Cu2 Ag1 Cu6 125.31(4) . . ?
Cu2 Ag1 Cu6 58.32(4) . 2_656 ?
Cu3 Ag1 Cu2 55.90(4) . 2_656 ?
Cu3 Ag1 Cu2 65.94(4) 2_656 2_656 ?
Cu3 Ag1 Cu2 65.95(4) . . ?
Cu3 Ag1 Cu2 55.90(4) 2_656 . ?
Cu3 Ag1 Cu3 90.06(6) 2_656 . ?
Cu3 Ag1 Cu6 59.43(4) 2_656 2_656 ?
Cu3 Ag1 Cu6 59.43(4) . . ?
Cu3 Ag1 Cu6 124.27(5) 2_656 . ?
Cu3 Ag1 Cu6 124.27(5) . 2_656 ?
Cu3 Ag1 Cu7 120.58(4) 2_656 . ?
Cu3 Ag1 Cu7 118.62(4) 2_656 2_656 ?
Cu3 Ag1 Cu7 118.62(4) . . ?
Cu3 Ag1 Cu7 120.58(4) . 2_656 ?
Cu4 Ag1 Cu2 60.58(4) . . ?
Cu4 Ag1 Cu2 116.72(4) . 2_656 ?
Cu4 Ag1 Cu2 116.72(4) 2_656 . ?
Cu4 Ag1 Cu2 60.58(4) 2_656 2_656 ?
Cu4 Ag1 Cu3 116.40(5) 2_656 . ?
Cu4 Ag1 Cu3 116.40(5) . 2_656 ?
Cu4 Ag1 Cu3 60.82(4) . . ?
Cu4 Ag1 Cu3 60.82(4) 2_656 2_656 ?
Cu4 Ag1 Cu4 176.52(7) 2_656 . ?
Cu4 Ag1 Cu5 60.32(4) 2_656 2_656 ?
Cu4 Ag1 Cu5 122.55(5) 2_656 . ?
Cu4 Ag1 Cu5 122.55(5) . 2_656 ?
Cu4 Ag1 Cu5 60.32(4) . . ?
Cu4 Ag1 Cu6 89.55(3) 2_656 2_656 ?
Cu4 Ag1 Cu6 89.55(3) . . ?
Cu4 Ag1 Cu6 90.58(3) . 2_656 ?
Cu4 Ag1 Cu6 90.58(3) 2_656 . ?
Cu4 Ag1 Cu7 123.02(5) 2_656 2_656 ?
Cu4 Ag1 Cu7 59.84(4) 2_656 . ?
Cu4 Ag1 Cu7 123.02(5) . . ?
Cu4 Ag1 Cu7 59.84(4) . 2_656 ?
Cu5 Ag1 Cu2 120.63(4) . . ?
Cu5 Ag1 Cu2 117.40(4) 2_656 . ?
Cu5 Ag1 Cu2 120.63(4) 2_656 2_656 ?
Cu5 Ag1 Cu2 117.40(4) . 2_656 ?
Cu5 Ag1 Cu3 175.90(4) 2_656 . ?
Cu5 Ag1 Cu3 90.17(3) . . ?
Cu5 Ag1 Cu3 175.91(4) . 2_656 ?
Cu5 Ag1 Cu3 90.17(3) 2_656 2_656 ?
Cu5 Ag1 Cu5 89.89(6) . 2_656 ?
Cu5 Ag1 Cu6 59.13(4) . . ?
Cu5 Ag1 Cu6 117.29(4) . 2_656 ?
Cu5 Ag1 Cu6 117.29(4) 2_656 . ?
Cu5 Ag1 Cu6 59.13(4) 2_656 2_656 ?
Cu5 Ag1 Cu7 62.72(4) 2_656 2_656 ?
Cu5 Ag1 Cu7 57.94(4) 2_656 . ?
Cu5 Ag1 Cu7 62.72(4) . . ?
Cu5 Ag1 Cu7 57.94(4) . 2_656 ?
Cu6 Ag1 Cu6 175.58(7) . 2_656 ?
Cu7 Ag1 Cu2 174.94(4) 2_656 2_656 ?
Cu7 Ag1 Cu2 174.93(4) . . ?
Cu7 Ag1 Cu2 87.78(3) 2_656 . ?
Cu7 Ag1 Cu2 87.77(3) . 2_656 ?
Cu7 Ag1 Cu6 117.07(4) 2_656 . ?
Cu7 Ag1 Cu6 59.41(4) . . ?
Cu7 Ag1 Cu6 59.41(4) 2_656 2_656 ?
Cu7 Ag1 Cu6 117.07(4) . 2_656 ?
Cu7 Ag1 Cu7 91.34(6) . 2_656 ?
P4 Cu1 S3 101.12(11) . . ?
P4 Cu1 P6 122.67(12) . . ?
P5 Cu1 S3 104.58(11) . . ?
P5 Cu1 P4 108.42(12) . . ?
P5 Cu1 P6 119.37(12) . . ?
P6 Cu1 S3 95.91(11) . . ?
Cu3 Cu2 Ag1 61.70(4) 2_656 . ?
Cu3 Cu2 Cu4 120.24(6) 2_656 . ?
Cu3 Cu2 Cu6 62.61(5) 2_656 2_656 ?
Cu4 Cu2 Ag1 58.63(4) . . ?
Cu6 Cu2 Ag1 61.76(4) 2_656 . ?
Cu6 Cu2 Cu4 91.47(5) 2_656 . ?
S2 Cu2 Ag1 98.14(9) 2_656 . ?
S2 Cu2 Cu3 52.07(8) 2_656 2_656 ?
S2 Cu2 Cu4 139.98(10) 2_656 . ?
S2 Cu2 Cu6 48.86(9) 2_656 2_656 ?
S3 Cu2 Ag1 90.41(9) . . ?
S3 Cu2 Cu3 130.95(9) . 2_656 ?
S3 Cu2 Cu4 48.52(9) . . ?
S3 Cu2 Cu6 139.97(11) . 2_656 ?
S3 Cu2 S2 170.69(14) . 2_656 ?
Ag1 Cu3 Cu4 58.83(4) . . ?
Ag1 Cu3 Cu6 61.51(4) . . ?
Cu2 Cu3 Ag1 62.40(4) 2_656 . ?
Cu2 Cu3 Cu4 121.22(6) 2_656 . ?
Cu2 Cu3 Cu6 61.11(4) 2_656 . ?
Cu6 Cu3 Cu4 89.62(5) . . ?
S2 Cu3 Ag1 98.30(8) . . ?
S2 Cu3 Cu2 51.54(8) . 2_656 ?
S2 Cu3 Cu4 136.91(10) . . ?
S2 Cu3 Cu6 48.11(9) . . ?
S3 Cu3 Ag1 90.77(9) . . ?
S3 Cu3 Cu2 135.22(9) . 2_656 ?
S3 Cu3 Cu4 48.48(9) . . ?
S3 Cu3 Cu6 138.10(11) . . ?
S3 Cu3 S2 170.89(12) . . ?
Ag1 Cu4 Cu2 60.79(4) . . ?
Ag1 Cu4 Cu3 60.35(4) . . ?
Ag1 Cu4 Cu5 60.24(4) . . ?
Ag1 Cu4 Cu7 61.17(4) . 2_656 ?
Cu2 Cu4 Cu3 65.85(5) . . ?
Cu5 Cu4 Cu2 120.75(5) . . ?
Cu5 Cu4 Cu3 89.86(5) . . ?
Cu7 Cu4 Cu2 88.62(5) 2_656 . ?
Cu7 Cu4 Cu3 121.44(5) 2_656 . ?
Cu7 Cu4 Cu5 58.34(4) 2_656 . ?
S3 Cu4 Ag1 92.02(8) . . ?
S3 Cu4 Cu2 48.41(8) . . ?
S3 Cu4 Cu3 48.57(8) . . ?
S3 Cu4 Cu5 138.42(9) . . ?
S3 Cu4 Cu7 137.02(9) . 2_656 ?
S4 Cu4 Ag1 97.44(9) . . ?
S4 Cu4 Cu2 137.00(9) . . ?
S4 Cu4 Cu3 138.18(9) . . ?
S4 Cu4 Cu5 49.16(8) . . ?
S4 Cu4 Cu7 49.20(8) . 2_656 ?
S4 Cu4 S3 170.51(12) . . ?
Ag1 Cu5 Cu4 59.43(4) . . ?
Ag1 Cu5 Cu6 62.04(4) . . ?
Ag1 Cu5 Cu7 59.29(4) . . ?
Cu4 Cu5 Cu6 90.73(5) . . ?
Cu4 Cu5 Cu7 118.70(5) . . ?
Cu6 Cu5 Cu7 59.20(4) . . ?
Cu7 Cu5 Ag1 61.74(4) 2_656 . ?
Cu7 Cu5 Cu4 60.81(4) 2_656 . ?
Cu7 Cu5 Cu6 123.77(6) 2_656 . ?
Cu7 Cu5 Cu7 91.51(5) 2_656 . ?
S1 Cu5 Ag1 95.11(8) . . ?
S1 Cu5 Cu4 139.74(10) . . ?
S1 Cu5 Cu6 49.03(8) . . ?
S1 Cu5 Cu7 137.31(9) . 2_656 ?
S1 Cu5 Cu7 46.74(8) . . ?
S4 Cu5 Ag1 96.21(9) . . ?
S4 Cu5 Cu4 48.44(9) . . ?
S4 Cu5 Cu6 138.14(11) . . ?
S4 Cu5 Cu7 141.85(9) . . ?
S4 Cu5 Cu7 50.34(8) . 2_656 ?
S4 Cu5 S1 168.68(12) . . ?
Cu2 Cu6 Ag1 59.92(4) 2_656 . ?
Cu2 Cu6 Cu3 56.29(4) 2_656 . ?
Cu2 Cu6 Cu5 118.70(5) 2_656 . ?
Cu2 Cu6 Cu7 88.69(5) 2_656 . ?
Cu3 Cu6 Ag1 59.06(4) . . ?
Cu3 Cu6 Cu7 118.24(5) . . ?
Cu5 Cu6 Ag1 58.84(4) . . ?
Cu5 Cu6 Cu3 89.78(5) . . ?
Cu5 Cu6 Cu7 62.61(4) . . ?
Cu7 Cu6 Ag1 59.40(4) . . ?
S1 Cu6 Ag1 92.59(8) . . ?
S1 Cu6 Cu2 137.13(9) . 2_656 ?
S1 Cu6 Cu3 138.83(9) . . ?
S1 Cu6 Cu5 49.05(8) . . ?
S1 Cu6 Cu7 48.47(8) . . ?
S2 Cu6 Ag1 96.92(9) . . ?
S2 Cu6 Cu2 49.26(8) . 2_656 ?
S2 Cu6 Cu3 48.98(8) . . ?
S2 Cu6 Cu5 138.11(9) . . ?
S2 Cu6 Cu7 137.33(9) . . ?
S2 Cu6 S1 170.45(11) . . ?
Ag1 Cu7 Cu5 58.00(4) . . ?
Ag1 Cu7 Cu6 61.20(4) . . ?
Cu4 Cu7 Ag1 58.99(4) 2_656 . ?
Cu4 Cu7 Cu5 116.98(6) 2_656 . ?
Cu4 Cu7 Cu6 91.15(5) 2_656 . ?
Cu5 Cu7 Ag1 60.32(4) 2_656 . ?
Cu5 Cu7 Cu4 60.84(5) 2_656 2_656 ?
Cu5 Cu7 Cu5 88.49(5) 2_656 . ?
Cu5 Cu7 Cu6 121.46(6) 2_656 . ?
Cu6 Cu7 Cu5 58.19(4) . . ?
S1 Cu7 Ag1 94.04(8) . . ?
S1 Cu7 Cu4 139.64(10) . 2_656 ?
S1 Cu7 Cu5 134.39(9) . 2_656 ?
S1 Cu7 Cu5 46.78(8) . . ?
S1 Cu7 Cu6 48.49(8) . . ?
S4 Cu7 Ag1 95.06(9) 2_656 . ?
S4 Cu7 Cu4 48.45(9) 2_656 2_656 ?
S4 Cu7 Cu5 138.79(9) 2_656 . ?
S4 Cu7 Cu5 50.31(8) 2_656 2_656 ?
S4 Cu7 Cu6 139.10(10) 2_656 . ?
S4 Cu7 S1 170.69(13) 2_656 . ?
P1 Cu8 S1 102.58(11) 2_656 . ?
P1 Cu8 P2 111.43(11) 2_656 . ?
P1 Cu8 P3 122.11(13) 2_656 . ?
P2 Cu8 S1 97.45(10) . . ?
P2 Cu8 P3 117.82(12) . . ?
P3 Cu8 S1 99.41(10) . . ?
Cu5 S1 Cu8 127.91(13) . . ?
Cu6 S1 Cu5 81.92(10) . . ?
Cu6 S1 Cu8 124.50(12) . . ?
Cu7 S1 Cu5 86.48(10) . . ?
Cu7 S1 Cu6 83.04(10) . . ?
Cu7 S1 Cu8 135.24(13) . . ?
Cu2 S2 Cu3 76.40(10) 2_656 . ?
Cu6 S2 Cu2 81.88(10) . 2_656 ?
Cu6 S2 Cu3 82.91(11) . . ?
Cu2 S3 Cu1 126.98(13) . . ?
Cu2 S3 Cu3 92.18(11) . . ?
Cu2 S3 Cu4 83.08(11) . . ?
Cu3 S3 Cu1 131.16(13) . . ?
Cu4 S3 Cu1 124.72(13) . . ?
Cu4 S3 Cu3 82.94(11) . . ?
Cu4 S4 Cu5 82.40(11) . . ?
Cu4 S4 Cu7 82.35(11) . 2_656 ?
Cu5 S4 Cu7 79.35(10) . 2_656 ?
C2 P1 Cu8 116.6(4) . 2_656 ?
C2 P1 C9 101.9(5) . . ?
C2 P1 C79 100.7(6) . . ?
C9 P1 Cu8 115.0(4) . 2_656 ?
C9 P1 C79 104.1(6) . . ?
C79 P1 Cu8 116.3(4) . 2_656 ?
C18 P2 Cu8 112.0(3) . . ?
C18 P2 C24 102.8(5) . . ?
C24 P2 Cu8 120.1(3) . . ?
C87 P2 Cu8 111.9(3) . . ?
C87 P2 C18 103.3(5) . . ?
C87 P2 C24 105.1(5) . . ?
C30 P3 Cu8 117.5(4) . . ?
C30 P3 C35 103.4(5) . . ?
C35 P3 Cu8 115.0(4) . . ?
C78 P3 Cu8 117.1(5) . . ?
C78 P3 C30 103.7(5) . . ?
C78 P3 C35 97.4(6) . . ?
C46 P4 Cu1 119.1(4) . . ?
C61 P4 Cu1 115.5(4) . . ?
C61 P4 C46 103.0(6) . . ?
C61 P4 C90 102.8(6) . . ?
C90 P4 Cu1 113.1(5) . . ?
C90 P4 C46 101.1(6) . . ?
C40 P5 Cu1 117.8(4) . . ?
C40 P5 C84 104.3(8) . . ?
C58 P5 Cu1 113.3(5) . . ?
C58 P5 C40 105.0(6) . . ?
C58 P5 C84 105.3(7) . . ?
C84 P5 Cu1 110.1(6) . . ?
C50 P6 Cu1 120.3(4) . . ?
C68 P6 Cu1 117.1(3) . . ?
C68 P6 C50 104.0(5) . . ?
C73 P6 Cu1 107.7(4) . . ?
C73 P6 C50 100.9(7) . . ?
C73 P6 C68 104.6(5) . . ?
C6 C1 C2 119.5(12) . . ?
C1 C2 P1 119.8(9) . . ?
C3 C2 P1 120.9(10) . . ?
C3 C2 C1 118.9(11) . . ?
C4 C3 C2 121.6(12) . . ?
C3 C4 C5 120.4(12) . . ?
C6 C5 C4 118.7(12) . . ?
C5 C6 C1 120.7(12) . . ?
C12 C7 C8 122.6(16) . . ?
C9 C8 C7 117.7(16) . . ?
C8 C9 P1 123.2(11) . . ?
C10 C9 P1 119.6(10) . . ?
C10 C9 C8 117.1(12) . . ?
C9 C10 C11 120.6(14) . . ?
C12 C11 C10 121.4(17) . . ?
C11 C12 C7 120.4(17) . . ?
C14 C13 C18 120.5(11) . . ?
C13 C14 C15 120.2(12) . . ?
C16 C15 C14 121.0(11) . . ?
C15 C16 C17 118.2(12) . . ?
C16 C17 C18 123.1(12) . . ?
C13 C18 P2 121.2(8) . . ?
C13 C18 C17 116.8(9) . . ?
C17 C18 P2 121.8(8) . . ?
C20 C19 C24 122.6(12) . . ?
C19 C20 C21 120.4(14) . . ?
C20 C21 C22 119.1(12) . . ?
C23 C22 C21 120.8(12) . . ?
C22 C23 C24 119.7(13) . . ?
C19 C24 P2 123.0(8) . . ?
C19 C24 C23 117.4(11) . . ?
C23 C24 P2 119.6(9) . . ?
C30 C25 C26 119.4(12) . . ?
C27 C26 C25 121.2(12) . . ?
C26 C27 C28 120.6(11) . . ?
C29 C28 C27 118.5(13) . . ?
C28 C29 C30 121.9(12) . . ?
C25 C30 P3 119.6(9) . . ?
C25 C30 C29 118.4(10) . . ?
C29 C30 P3 121.9(9) . . ?
C36 C31 C32 117.9(16) . . ?
C33 C32 C31 119.5(16) . . ?
C32 C33 C34 120.0(14) . . ?
C33 C34 C35 123.4(13) . . ?
C34 C35 P3 121.1(11) . . ?
C36 C35 P3 122.9(9) . . ?
C36 C35 C34 116.0(14) . . ?
C35 C36 C31 122.9(13) . . ?
C42 C37 C38 122.8(15) . . ?
C39 C38 C37 119.2(15) . . ?
C38 C39 C40 119.1(13) . . ?
C39 C40 P5 123.7(10) . . ?
C41 C40 P5 116.2(9) . . ?
C41 C40 C39 120.1(12) . . ?
C42 C41 C40 120.2(12) . . ?
C37 C42 C41 118.5(14) . . ?
C44 C43 C48 120.5(16) . . ?
C43 C44 C45 121.6(18) . . ?
C46 C45 C44 119.3(16) . . ?
C45 C46 P4 121.0(11) . . ?
C45 C46 C47 120.2(14) . . ?
C47 C46 P4 118.8(12) . . ?
C48 C47 C46 118.3(17) . . ?
C43 C48 C47 120.1(17) . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
C54 C49 C50 120.0 . . ?
C51 C50 P6 123.8(5) . . ?
C49 C50 P6 116.2(5) . . ?
C49 C50 C51 120.0 . . ?
C60 C55 C56 120.5(16) . . ?
C55 C56 C57 121.0(16) . . ?
C58 C57 C56 120.4(14) . . ?
C57 C58 P5 124.8(12) . . ?
C59 C58 P5 118.9(11) . . ?
C59 C58 C57 116.3(13) . . ?
C58 C59 C60 122.0(15) . . ?
C55 C60 C59 119.8(17) . . ?
C62 C61 P4 120.6(10) . . ?
C62 C61 C66 118.5(12) . . ?
C66 C61 P4 120.8(9) . . ?
C61 C62 C63 121.1(12) . . ?
C64 C63 C62 118.2(12) . . ?
C65 C64 C63 120.3(13) . . ?
C66 C65 C64 120.0(14) . . ?
C65 C66 C61 121.8(13) . . ?
C72 C67 C68 120.3(12) . . ?
C67 C68 P6 120.6(9) . . ?
C69 C68 P6 122.1(9) . . ?
C69 C68 C67 117.0(11) . . ?
C68 C69 C70 122.9(12) . . ?
C71 C70 C69 118.6(12) . . ?
C72 C71 C70 118.6(12) . . ?
C71 C72 C67 122.5(13) . . ?
C74 C73 P6 120.9(8) . . ?
C75 C74 C73 111.3(9) . . ?
C76 C75 C74 116.2(11) . . ?
C75 C76 C77 114.2(12) . . ?
C78 C77 C76 107.5(12) . . ?
C77 C78 P3 116.4(11) . . ?
C80 C79 P1 114.4(10) . . ?
C79 C80 C81 110.6(12) . . ?
C82 C81 C80 110.5(14) . . ?
C81 C82 C83 114.9(16) . . ?
C84 C83 C82 109.7(14) . . ?
C83 C84 P5 124.5(13) . . ?
C85 C85 C86 114.8(13) 2_656 . ?
C85 C86 C87 114.1(10) . . ?
C86 C87 P2 119.2(7) . . ?
C88 C88 C89 114.9(16) 2_656 . ?
C90 C89 C88 112.1(11) . . ?
C89 C90 P4 112.7(9) . . ?
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 Cu2 2.8616(15) . ?
Ag1 Cu2 2.8616(15) 2_656 ?
Ag1 Cu3 2.8433(15) . ?
Ag1 Cu3 2.8432(15) 2_656 ?
Ag1 Cu4 2.7993(11) 2_656 ?
Ag1 Cu4 2.7994(11) . ?
Ag1 Cu5 2.8226(14) 2_656 ?
Ag1 Cu5 2.8225(14) . ?
Ag1 Cu6 2.9133(11) . ?
Ag1 Cu6 2.9134(11) 2_656 ?
Ag1 Cu7 2.8615(15) 2_656 ?
Ag1 Cu7 2.8615(15) . ?
Cu1 S3 2.443(3) . ?
Cu1 P4 2.299(3) . ?
Cu1 P5 2.275(3) . ?
Cu1 P6 2.304(3) . ?
Cu2 Cu3 2.6739(17) 2_656 ?
Cu2 Cu4 2.8559(18) . ?
Cu2 Cu6 2.8144(18) 2_656 ?
Cu2 S2 2.154(3) 2_656 ?
Cu2 S3 2.151(3) . ?
Cu3 Cu2 2.6740(17) 2_656 ?
Cu3 Cu4 2.8566(18) . ?
Cu3 Cu6 2.8541(18) . ?
Cu3 S2 2.170(3) . ?
Cu3 S3 2.158(3) . ?
Cu4 Cu5 2.8248(19) . ?
Cu4 Cu7 2.8240(18) 2_656 ?
Cu4 S3 2.155(3) . ?
Cu4 S4 2.132(3) . ?
Cu5 Cu6 2.8311(18) . ?
Cu5 Cu7 2.9582(18) . ?
Cu5 Cu7 2.7534(17) 2_656 ?
Cu5 S1 2.160(3) . ?
Cu5 S4 2.156(3) . ?
Cu6 Cu2 2.8144(18) 2_656 ?
Cu6 Cu7 2.8618(17) . ?
Cu6 S1 2.159(3) . ?
Cu6 S2 2.141(3) . ?
Cu7 Cu4 2.8240(18) 2_656 ?
Cu7 Cu5 2.7535(17) 2_656 ?
Cu7 S1 2.158(3) . ?
Cu7 S4 2.157(3) 2_656 ?
Cu8 S1 2.442(3) . ?
Cu8 P1 2.312(3) 2_656 ?
Cu8 P2 2.313(3) . ?
Cu8 P3 2.315(3) . ?
S2 Cu2 2.154(3) 2_656 ?
S4 Cu7 2.157(3) 2_656 ?
P1 Cu8 2.312(3) 2_656 ?
P1 C2 1.826(12) . ?
P1 C9 1.829(12) . ?
P1 C79 1.850(13) . ?
P2 C18 1.812(10) . ?
P2 C24 1.829(12) . ?
P2 C87 1.810(10) . ?
P3 C30 1.839(10) . ?
P3 C35 1.866(15) . ?
P3 C78 1.829(14) . ?
P4 C46 1.861(13) . ?
P4 C61 1.823(13) . ?
P4 C90 1.826(12) . ?
P5 C40 1.835(13) . ?
P5 C58 1.799(14) . ?
P5 C84 1.857(16) . ?
P6 C50 1.831(7) . ?
P6 C68 1.829(12) . ?
P6 C73 1.818(11) . ?
C1 C2 1.411(17) . ?
C1 C6 1.398(17) . ?
C2 C3 1.394(18) . ?
C3 C4 1.355(17) . ?
C4 C5 1.417(18) . ?
C5 C6 1.393(19) . ?
C7 C8 1.42(3) . ?
C7 C12 1.30(3) . ?
C8 C9 1.404(18) . ?
C9 C10 1.364(19) . ?
C10 C11 1.411(19) . ?
C11 C12 1.29(2) . ?
C13 C14 1.370(15) . ?
C13 C18 1.389(14) . ?
C14 C15 1.39(2) . ?
C15 C16 1.35(2) . ?
C16 C17 1.370(16) . ?
C17 C18 1.400(15) . ?
C19 C20 1.358(17) . ?
C19 C24 1.391(16) . ?
C20 C21 1.36(2) . ?
C21 C22 1.40(2) . ?
C22 C23 1.390(19) . ?
C23 C24 1.397(15) . ?
C25 C26 1.411(17) . ?
C25 C30 1.369(16) . ?
C26 C27 1.337(19) . ?
C27 C28 1.388(19) . ?
C28 C29 1.373(16) . ?
C29 C30 1.395(16) . ?
C31 C32 1.41(2) . ?
C31 C36 1.38(2) . ?
C32 C33 1.32(2) . ?
C33 C34 1.355(18) . ?
C34 C35 1.372(16) . ?
C35 C36 1.34(2) . ?
C37 C38 1.39(2) . ?
C37 C42 1.33(2) . ?
C38 C39 1.36(2) . ?
C39 C40 1.393(17) . ?
C40 C41 1.384(18) . ?
C41 C42 1.38(2) . ?
C43 C44 1.33(2) . ?
C43 C48 1.34(3) . ?
C44 C45 1.38(2) . ?
C45 C46 1.33(2) . ?
C46 C47 1.40(2) . ?
C47 C48 1.39(2) . ?
C51 C52 1.3900 . ?
C51 C50 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C49 1.3900 . ?
C49 C50 1.3900 . ?
C55 C56 1.35(2) . ?
C55 C60 1.32(2) . ?
C56 C57 1.393(19) . ?
C57 C58 1.382(19) . ?
C58 C59 1.38(2) . ?
C59 C60 1.40(2) . ?
C61 C62 1.346(16) . ?
C61 C66 1.381(18) . ?
C62 C63 1.405(19) . ?
C63 C64 1.38(2) . ?
C64 C65 1.37(2) . ?
C65 C66 1.341(19) . ?
C67 C68 1.390(17) . ?
C67 C72 1.373(17) . ?
C68 C69 1.384(16) . ?
C69 C70 1.393(17) . ?
C70 C71 1.39(2) . ?
C71 C72 1.366(19) . ?
C73 C74 1.536(15) . ?
C74 C75 1.528(17) . ?
C75 C76 1.503(12) . ?
C76 C77 1.563(19) . ?
C77 C78 1.43(2) . ?
C79 C80 1.530(19) . ?
C80 C81 1.64(2) . ?
C81 C82 1.47(2) . ?
C82 C83 1.55(2) . ?
C83 C84 1.41(2) . ?
C85 C85 1.46(2) 2_656 ?
C85 C86 1.532(16) . ?
C86 C87 1.541(16) . ?
C88 C88 1.41(3) 2_656 ?
C88 C89 1.564(16) . ?
C89 C90 1.440(18) . ?
