#------------------------------------------------------------------------------
#$Date: 2021-07-23 04:52:16 +0300 (Fri, 23 Jul 2021) $
#$Revision: 267708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564236.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_1564236
loop_
_publ_author_name
'Takeda, Hiroto'
'Kojima, Tatsuhiro'
'Yoshinari, Nobuto'
'Konno, Takumi'
_publ_section_title
;
 A mesoporous ionic solid with 272 AuI6AgI3CuII3 complex cations in a
 super huge crystal lattice
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02497C
_journal_year                    2021
_chemical_formula_moiety
'C112 H138 Ag3 Au6 Cu3 N6 O15 P6 S6, 3[C2 F3 O2], 12.5[H2O]'
_chemical_formula_sum            'C118 H163 Ag3 Au6 Cu3 F9 N6 O33.5 P6 S6'
_chemical_formula_weight         4446.74
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-27 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   33.804(5)
_cell_length_b                   33.804(5)
_cell_length_c                   81.734(16)
_cell_measurement_reflns_used    235614
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      29.803
_cell_measurement_theta_min      1.257
_cell_volume                     80885(2)
_computing_cell_refinement       HKL3000
_computing_data_collection
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.679
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62997
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.679
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       110
_diffrn_reflns_limit_l_min       -123
_diffrn_reflns_number            235493
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.679
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         29.803
_diffrn_reflns_theta_min         1.257
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             38700
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         25128
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0566
_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)+(0.1125P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13810
_reflns_number_total             25128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02497c2.cif
_cod_data_source_block           II_sq
_cod_original_cell_volume        80885(28)
_cod_original_formula_sum        'C118 H163 Ag3 Au6 Cu3 F9 N6 O33.50 P6 S6'
_cod_database_code               1564236
_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_min   0.824
_shelx_estimated_absorpt_t_max   0.824
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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
C1 C 0.3093(4) 0.3852(3) 0.04549(12) 0.098(3) Uani 1 1 d . U . . .
C2 C 0.3491(5) 0.3839(4) 0.05385(13) 0.117(4) Uani 1 1 d . U . . .
H2 H 0.374516 0.395278 0.045696 0.141 Uiso 1 1 calc R U . . .
C3 C 0.3687(4) 0.4157(4) 0.06956(16) 0.113(3) Uani 1 1 d . U . . .
C4 C 0.2970(4) 0.3564(4) 0.03043(12) 0.112(3) Uani 1 1 d . U . . .
H4A H 0.289158 0.325286 0.033414 0.168 Uiso 1 1 calc R U . . .
H4B H 0.270669 0.355838 0.025131 0.168 Uiso 1 1 calc R U . . .
H4C H 0.322961 0.369307 0.022880 0.168 Uiso 1 1 calc R U . . .
C5 C 0.3213(4) 0.4325(3) 0.04143(15) 0.114(4) Uani 1 1 d . U . . .
H5A H 0.329289 0.450761 0.051473 0.171 Uiso 1 1 calc R U . . .
H5B H 0.347446 0.445819 0.033939 0.171 Uiso 1 1 calc R U . . .
H5C H 0.295153 0.432350 0.036190 0.171 Uiso 1 1 calc R U . . .
C6 C 0.0954(5) 0.2322(3) 0.15010(13) 0.115(3) Uani 1 1 d . U . . .
C7 C 0.0529(5) 0.2290(4) 0.16206(19) 0.133(4) Uani 1 1 d . U . . .
H7 H 0.052631 0.214193 0.172689 0.160 Uiso 1 1 calc R U . . .
C8 C 0.0564(5) 0.2735(5) 0.16529(16) 0.120(3) Uani 1 1 d . U . . .
C9 C 0.1404(5) 0.2642(4) 0.15743(13) 0.124(4) Uani 1 1 d . U . . .
H9A H 0.143118 0.294224 0.158834 0.186 Uiso 1 1 calc R U . . .
H9B H 0.143027 0.252476 0.168101 0.186 Uiso 1 1 calc R U . . .
H9C H 0.164765 0.266921 0.150197 0.186 Uiso 1 1 calc R U . . .
C10 C 0.0910(5) 0.1875(4) 0.14796(16) 0.132(4) Uani 1 1 d . U . . .
H10A H 0.061197 0.166573 0.143112 0.199 Uiso 1 1 calc R U . . .
H10B H 0.115300 0.190129 0.140713 0.199 Uiso 1 1 calc R U . . .
H10C H 0.093562 0.175684 0.158617 0.199 Uiso 1 1 calc R U . . .
C11 C -0.0083(3) 0.3816(4) 0.05445(11) 0.095(3) Uani 1 1 d . U . . .
C12 C 0.0061(4) 0.4144(4) 0.04038(13) 0.112(3) Uani 1 1 d . U . . .
H12 H -0.020037 0.419618 0.038149 0.134 Uiso 1 1 calc R U . . .
C13 C 0.0487(6) 0.4627(5) 0.04355(18) 0.126(4) Uani 1 1 d . U . . .
C14 C -0.0157(4) 0.3990(4) 0.06934(14) 0.114(3) Uani 1 1 d . U . . .
H14A H -0.024977 0.375787 0.077933 0.172 Uiso 1 1 calc R U . . .
H14B H 0.012622 0.426442 0.072602 0.172 Uiso 1 1 calc R U . . .
H14C H -0.039788 0.406670 0.067713 0.172 Uiso 1 1 calc R U . . .
C15 C -0.0523(3) 0.3356(5) 0.04941(15) 0.127(4) Uani 1 1 d . U . . .
H15A H -0.046554 0.324293 0.039178 0.190 Uiso 1 1 calc R U . . .
H15B H -0.059951 0.312862 0.058059 0.190 Uiso 1 1 calc R U . . .
H15C H -0.077903 0.341209 0.047873 0.190 Uiso 1 1 calc R U . . .
C16 C 0.3100(3) 0.4447(2) 0.12019(9) 0.0738(17) Uani 1 1 d . U . . .
C17 C 0.3486(3) 0.4409(3) 0.11569(13) 0.088(2) Uani 1 1 d . U . . .
H17 H 0.356224 0.440485 0.104529 0.106 Uiso 1 1 calc R U . . .
C18 C 0.3751(3) 0.4379(3) 0.12829(13) 0.095(2) Uani 1 1 d . U . . .
H18 H 0.400132 0.433726 0.125611 0.115 Uiso 1 1 calc R U . . .
C19 C 0.3658(4) 0.4406(4) 0.14398(14) 0.113(3) Uani 1 1 d . U . . .
H19 H 0.384448 0.438564 0.152230 0.136 Uiso 1 1 calc R U . . .
C20 C 0.3300(4) 0.4464(4) 0.14847(12) 0.106(3) Uani 1 1 d . U . . .
H20 H 0.323218 0.448084 0.159643 0.127 Uiso 1 1 calc R U . . .
C21 C 0.3040(4) 0.4498(4) 0.13598(11) 0.102(3) Uani 1 1 d . U . . .
H21 H 0.280442 0.456071 0.138884 0.122 Uiso 1 1 calc R U . . .
C22 C 0.3088(3) 0.5087(3) 0.09750(10) 0.0809(19) Uani 1 1 d . U . . .
C23 C 0.3050(3) 0.5423(3) 0.10695(11) 0.084(2) Uani 1 1 d . U . . .
H23 H 0.287063 0.533982 0.116621 0.101 Uiso 1 1 calc R U . . .
C24 C 0.3283(3) 0.5873(3) 0.10164(15) 0.104(3) Uani 1 1 d . U . . .
H24 H 0.325873 0.609115 0.108253 0.124 Uiso 1 1 calc R U . . .
C25 C 0.3520(3) 0.6018(4) 0.08900(15) 0.110(3) Uani 1 1 d . U . . .
H25 H 0.366002 0.633098 0.085960 0.132 Uiso 1 1 calc R U . . .
C26 C 0.3575(3) 0.5689(3) 0.07907(14) 0.105(3) Uani 1 1 d . U . . .
H26 H 0.376425 0.578504 0.069628 0.126 Uiso 1 1 calc R U . . .
C27 C 0.3342(3) 0.5231(3) 0.08380(11) 0.091(2) Uani 1 1 d . U . . .
H27 H 0.336392 0.501313 0.077104 0.109 Uiso 1 1 calc R U . . .
C28 C 0.17073(18) 0.43421(17) 0.14703(6) 0.076(2) Uani 1 1 d G U . . .
C29 C 0.1896(2) 0.48127(18) 0.14823(7) 0.093(2) Uani 1 1 d G U . . .
H29 H 0.179514 0.496700 0.141143 0.111 Uiso 1 1 calc R U . . .
C30 C 0.2233(2) 0.50574(17) 0.15980(8) 0.108(3) Uani 1 1 d G U . . .
H30 H 0.236174 0.537906 0.160622 0.129 Uiso 1 1 calc R U . . .
C31 C 0.2380(2) 0.4832(3) 0.17017(7) 0.121(4) Uani 1 1 d G U . . .
H31 H 0.261050 0.499893 0.178083 0.146 Uiso 1 1 calc R U . . .
C32 C 0.2192(2) 0.4361(3) 0.16898(6) 0.103(3) Uani 1 1 d G U . . .
H32 H 0.229266 0.420674 0.176065 0.124 Uiso 1 1 calc R U . . .
C33 C 0.1855(2) 0.41163(17) 0.15741(7) 0.091(2) Uani 1 1 d G U . . .
H33 H 0.172605 0.379468 0.156586 0.110 Uiso 1 1 calc R U . . .
C34 C 0.0807(3) 0.4107(3) 0.13776(9) 0.0741(18) Uani 1 1 d . U . . .
C35 C 0.0511(3) 0.3825(4) 0.14970(10) 0.091(2) Uani 1 1 d . U . . .
H35 H 0.055264 0.359261 0.154553 0.109 Uiso 1 1 calc R U . . .
C36 C 0.0135(4) 0.3891(5) 0.15467(13) 0.120(3) Uani 1 1 d . U . . .
H36 H -0.006733 0.370144 0.162995 0.145 Uiso 1 1 calc R U . . .
C37 C 0.0063(4) 0.4215(4) 0.14781(14) 0.111(3) Uani 1 1 d . U . . .
H37 H -0.018184 0.425828 0.151134 0.133 Uiso 1 1 calc R U . . .
C38 C 0.0368(3) 0.4481(4) 0.13565(13) 0.100(2) Uani 1 1 d . U . . .
H38 H 0.031670 0.470322 0.130463 0.120 Uiso 1 1 calc R U . . .
C39 C 0.0741(3) 0.4447(3) 0.13052(11) 0.082(2) Uani 1 1 d . U . . .
H39 H 0.094386 0.464650 0.122401 0.098 Uiso 1 1 calc R U . . .
C40 C 0.2021(3) 0.5264(2) 0.06292(8) 0.0704(18) Uani 1 1 d . U . . .
C41 C 0.1827(3) 0.5382(3) 0.05121(10) 0.090(2) Uani 1 1 d . U . . .
H41 H 0.150360 0.524565 0.050824 0.109 Uiso 1 1 calc R U . . .
C42 C 0.2104(4) 0.5715(3) 0.03916(11) 0.099(3) Uani 1 1 d . U . . .
H42 H 0.196358 0.578128 0.030352 0.119 Uiso 1 1 calc R U . . .
C43 C 0.2560(4) 0.5931(3) 0.04026(12) 0.110(3) Uani 1 1 d . U . . .
H43 H 0.274176 0.616250 0.032569 0.132 Uiso 1 1 calc R U . . .
C44 C 0.2775(3) 0.5816(3) 0.05300(11) 0.096(3) Uani 1 1 d . U . . .
H44 H 0.309859 0.596939 0.053887 0.115 Uiso 1 1 calc R U . . .
C45 C 0.2502(3) 0.5475(3) 0.06403(11) 0.097(3) Uani 1 1 d . U . . .
H45 H 0.263807 0.538393 0.072291 0.116 Uiso 1 1 calc R U . . .
C46 C 0.1515(3) 0.5192(3) 0.09293(9) 0.0781(19) Uani 1 1 d . U . . .
C47 C 0.1833(3) 0.5463(3) 0.10468(9) 0.083(2) Uani 1 1 d . U . . .
H47 H 0.212696 0.549188 0.105136 0.099 Uiso 1 1 calc R U . . .
C48 C 0.1704(5) 0.5691(3) 0.11576(13) 0.112(3) Uani 1 1 d . U . . .
H48 H 0.190237 0.585894 0.124495 0.135 Uiso 1 1 calc R U . . .
C49 C 0.1297(4) 0.5676(3) 0.11420(11) 0.101(3) Uani 1 1 d . U . . .
H49 H 0.122277 0.584333 0.121677 0.122 Uiso 1 1 calc R U . . .
C50 C 0.0990(4) 0.5426(4) 0.10218(11) 0.107(3) Uani 1 1 d . U . . .
H50 H 0.070580 0.541530 0.100953 0.129 Uiso 1 1 calc R U . . .
C51 C 0.1130(4) 0.5185(3) 0.09174(11) 0.092(2) Uani 1 1 d . U . . .
H51 H 0.092762 0.500556 0.083254 0.111 Uiso 1 1 calc R U . . .
C52 C 0.2240(2) 0.4372(2) 0.11237(8) 0.0653(16) Uani 1 1 d . U . . .
H52A H 0.213350 0.409416 0.119120 0.078 Uiso 1 1 calc R U . . .
H52B H 0.230882 0.462631 0.119993 0.078 Uiso 1 1 calc R U . . .
C53 C 0.1467(3) 0.4331(2) 0.11258(8) 0.0636(16) Uani 1 1 d . U . . .
H53A H 0.119299 0.423541 0.105667 0.076 Uiso 1 1 calc R U . . .
H53B H 0.158816 0.465712 0.115263 0.076 Uiso 1 1 calc R U . . .
C54 C 0.2028(2) 0.4700(2) 0.08915(8) 0.0650(16) Uani 1 1 d . U . . .
H54A H 0.219377 0.462971 0.080735 0.078 Uiso 1 1 calc R U . . .
H54B H 0.225770 0.497750 0.094966 0.078 Uiso 1 1 calc R U . . .
C55 C 0.1833(2) 0.4301(2) 0.10172(8) 0.0586(14) Uani 1 1 d . U . . .
C56 C 0.1616(3) 0.3836(2) 0.09280(8) 0.0654(17) Uani 1 1 d . U . . .
H56A H 0.135808 0.379824 0.086125 0.098 Uiso 1 1 calc R U . . .
H56B H 0.184425 0.382508 0.085734 0.098 Uiso 1 1 calc R U . . .
H56C H 0.150659 0.358909 0.100879 0.098 Uiso 1 1 calc R U . . .
N1 N 0.3385(4) 0.3369(3) 0.05875(12) 0.138(3) Uani 1 1 d . U . . .
H1A H 0.357990 0.329788 0.053571 0.166 Uiso 1 1 calc R U . . .
H1B H 0.309526 0.316196 0.055633 0.166 Uiso 1 1 calc R U . . .
N2 N 0.0109(4) 0.2001(4) 0.15330(15) 0.155(4) Uani 1 1 d . U . . .
H2A H -0.006500 0.174178 0.159184 0.186 Uiso 1 1 calc R U . . .
H2B H 0.017487 0.191831 0.143527 0.186 Uiso 1 1 calc R U . . .
N3 N 0.0137(3) 0.3962(3) 0.02543(10) 0.116(2) Uani 1 1 d . U . . .
H3A H -0.006276 0.394652 0.017645 0.139 Uiso 1 1 calc R U . . .
H3B H 0.008313 0.367410 0.027291 0.139 Uiso 1 1 calc R U . . .
O1 O 0.3688(3) 0.3973(3) 0.08312(10) 0.120(2) Uani 1 1 d . U . . .
O2 O 0.3854(3) 0.4579(3) 0.06862(13) 0.141(3) Uani 1 1 d . U . . .
O1W O 0.4137(5) 0.333333 0.083333 0.218(7) Uani 1 2 d S TU P . .
O3 O 0.0224(3) 0.2795(3) 0.16117(10) 0.128(2) Uani 1 1 d . U . . .
O2W O 0.0608(5) 0.4733(5) -0.00168(16) 0.236(7) Uani 1 1 d . U . . .
O4 O 0.0896(4) 0.3022(3) 0.17436(12) 0.145(3) Uani 1 1 d . U . . .
O5 O 0.0851(4) 0.4762(3) 0.03437(12) 0.136(3) Uani 1 1 d . U . . .
O6 O 0.0457(4) 0.4864(3) 0.05496(12) 0.161(4) Uani 1 1 d . U . . .
Ag1 Ag 0.21227(2) 0.38529(3) 0.04948(2) 0.0993(2) Uani 1 1 d . . . . .
Ag2 Ag 0.02536(3) 0.333333 0.083333 0.0757(2) Uani 1 2 d S T P . .
Au1 Au 0.10119(2) 0.42620(2) 0.06733(2) 0.06831(10) Uani 1 1 d . . . . .
Au2 Au 0.27055(2) 0.40386(2) 0.08151(2) 0.07425(11) Uani 1 1 d . . . . .
Au3 Au 0.10686(2) 0.32697(2) 0.13055(2) 0.07673(11) Uani 1 1 d . . . . .
Cu1 Cu 0.34471(6) 0.333333 0.083333 0.1127(5) Uani 1 2 d S TU P . .
Cu2 Cu 0.07781(6) 0.43516(5) 0.01720(2) 0.1261(5) Uani 1 1 d . U . . .
P1 P 0.27820(7) 0.44937(7) 0.10304(2) 0.0686(5) Uani 1 1 d . U . . .
P2 P 0.12741(7) 0.40145(7) 0.13154(2) 0.0665(4) Uani 1 1 d . U . . .
P3 P 0.16434(7) 0.48535(6) 0.07826(2) 0.0674(4) Uani 1 1 d . U . . .
S1 S 0.25839(9) 0.35547(8) 0.05955(3) 0.1018(8) Uani 1 1 d . U . . .
S2 S 0.08694(11) 0.25095(8) 0.12867(3) 0.1055(8) Uani 1 1 d . U . . .
S3 S 0.03777(7) 0.36363(8) 0.05642(3) 0.0815(5) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 -1.1708 0.8894 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -1.0628 7.2754 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0134 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3386 1.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0832 0.0741 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1022 0.0972 '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
C5 C1 C4 110.9(9) . . ?
C5 C1 C2 111.3(10) . . ?
C4 C1 C2 108.2(9) . . ?
C5 C1 S1 113.4(7) . . ?
C4 C1 S1 105.7(7) . . ?
C2 C1 S1 107.0(7) . . ?
N1 C2 C1 113.8(10) . . ?
N1 C2 C3 107.4(10) . . ?
C1 C2 C3 114.6(9) . . ?
O2 C3 O1 120.3(11) . . ?
O2 C3 C2 121.4(12) . . ?
O1 C3 C2 118.2(11) . . ?
C10 C6 C9 109.9(11) . . ?
C10 C6 C7 111.1(10) . . ?
C9 C6 C7 110.0(9) . . ?
C10 C6 S2 106.1(8) . . ?
C9 C6 S2 113.2(8) . . ?
C7 C6 S2 106.5(8) . . ?
N2 C7 C8 109.1(12) . . ?
N2 C7 C6 105.8(11) . . ?
C8 C7 C6 113.9(11) . . ?
O4 C8 O3 122.0(12) . . ?
O4 C8 C7 117.9(13) . . ?
O3 C8 C7 119.1(13) . . ?
C14 C11 C12 114.0(10) . . ?
C14 C11 C15 110.8(9) . . ?
C12 C11 C15 109.1(8) . . ?
C14 C11 S3 113.0(7) . . ?
C12 C11 S3 106.3(7) . . ?
C15 C11 S3 103.0(7) . . ?
N3 C12 C11 113.1(9) . . ?
N3 C12 C13 108.4(11) . . ?
C11 C12 C13 115.7(9) . . ?
O6 C13 O5 124.0(14) . . ?
O6 C13 C12 117.2(15) . . ?
O5 C13 C12 118.8(12) . . ?
C21 C16 C17 117.9(8) . . ?
C21 C16 P1 126.9(7) . . ?
C17 C16 P1 114.6(6) . . ?
C18 C17 C16 117.7(9) . . ?
C19 C18 C17 121.3(9) . . ?
C18 C19 C20 121.6(9) . . ?
C19 C20 C21 117.1(9) . . ?
C16 C21 C20 124.0(9) . . ?
C27 C22 C23 117.2(8) . . ?
C27 C22 P1 121.3(7) . . ?
C23 C22 P1 121.4(7) . . ?
C24 C23 C22 118.4(9) . . ?
C25 C24 C23 126.2(11) . . ?
C24 C25 C26 117.5(11) . . ?
C27 C26 C25 118.3(10) . . ?
C22 C27 C26 122.3(10) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 P2 120.8(3) . . ?
C33 C28 P2 119.2(3) . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C28 120.0 . . ?
C35 C34 C39 120.4(8) . . ?
C35 C34 P2 117.8(7) . . ?
C39 C34 P2 121.8(6) . . ?
C34 C35 C36 118.5(10) . . ?
C37 C36 C35 122.1(11) . . ?
C36 C37 C38 116.5(10) . . ?
C39 C38 C37 125.0(10) . . ?
C38 C39 C34 117.6(9) . . ?
C41 C40 C45 120.7(8) . . ?
C41 C40 P3 117.2(7) . . ?
C45 C40 P3 121.9(6) . . ?
C40 C41 C42 120.1(10) . . ?
C43 C42 C41 120.4(10) . . ?
C42 C43 C44 120.1(9) . . ?
C45 C44 C43 118.8(9) . . ?
C44 C45 C40 119.7(9) . . ?
C51 C46 C47 120.2(8) . . ?
C51 C46 P3 118.9(7) . . ?
C47 C46 P3 120.8(7) . . ?
C46 C47 C48 117.4(10) . . ?
C49 C48 C47 120.7(11) . . ?
C48 C49 C50 122.2(9) . . ?
C49 C50 C51 114.7(10) . . ?
C46 C51 C50 124.5(10) . . ?
C55 C52 P1 121.0(5) . . ?
C55 C53 P2 120.7(5) . . ?
C55 C54 P3 120.6(5) . . ?
C52 C55 C56 110.9(6) . . ?
C52 C55 C54 106.2(5) . . ?
C56 C55 C54 110.5(5) . . ?
C52 C55 C53 110.1(5) . . ?
C56 C55 C53 110.1(6) . . ?
C54 C55 C53 108.9(5) . . ?
C2 N1 Cu1 110.5(7) . . ?
C7 N2 Cu2 111.4(8) . 18_554 ?
C12 N3 Cu2 111.5(7) . . ?
C3 O1 Cu1 117.6(8) . . ?
C8 O3 Cu2 114.7(9) . 18_554 ?
C13 O5 Cu2 114.3(9) . . ?
S2 Ag1 S1 176.41(8) 18_554 . ?
S2 Ag1 Au3 47.79(6) 18_554 18_554 ?
S1 Ag1 Au3 133.04(6) . 18_554 ?
S2 Ag1 Au2 134.95(7) 18_554 . ?
S1 Ag1 Au2 47.23(5) . . ?
Au3 Ag1 Au2 143.64(2) 18_554 . ?
S3 Ag2 S3 175.53(11) 18_554 . ?
S3 Ag2 Au1 135.53(6) 18_554 . ?
S3 Ag2 Au1 46.43(5) . . ?
S3 Ag2 Au1 46.43(5) 18_554 18_554 ?
S3 Ag2 Au1 135.53(6) . 18_554 ?
Au1 Ag2 Au1 143.53(3) . 18_554 ?
P3 Au1 S3 177.56(8) . . ?
P3 Au1 Ag2 130.67(5) . . ?
S3 Au1 Ag2 48.15(6) . . ?
P1 Au2 S1 176.85(9) . . ?
P1 Au2 Ag1 129.01(6) . . ?
S1 Au2 Ag1 48.97(8) . . ?
P2 Au3 S2 178.07(10) . . ?
P2 Au3 Ag1 129.59(5) . 18_554 ?
S2 Au3 Ag1 48.92(8) . 18_554 ?
O1 Cu1 O1 163.8(5) . 18_554 ?
O1 Cu1 N1 92.3(4) . 18_554 ?
O1 Cu1 N1 85.5(4) 18_554 18_554 ?
O1 Cu1 N1 85.5(4) . . ?
O1 Cu1 N1 92.3(4) 18_554 . ?
N1 Cu1 N1 164.7(7) 18_554 . ?
O1 Cu1 O1W 98.1(3) . . ?
O1 Cu1 O1W 98.1(3) 18_554 . ?
N1 Cu1 O1W 97.6(4) 18_554 . ?
N1 Cu1 O1W 97.6(4) . . ?
O3 Cu2 O5 162.3(4) 18_554 . ?
O3 Cu2 N2 85.3(4) 18_554 18_554 ?
O5 Cu2 N2 91.5(5) . 18_554 ?
O3 Cu2 N3 92.8(4) 18_554 . ?
O5 Cu2 N3 86.2(4) . . ?
N2 Cu2 N3 166.6(5) 18_554 . ?
O3 Cu2 O2W 104.0(5) 18_554 . ?
O5 Cu2 O2W 93.7(5) . . ?
N2 Cu2 O2W 97.4(5) 18_554 . ?
N3 Cu2 O2W 96.0(5) . . ?
C22 P1 C16 104.9(4) . . ?
C22 P1 C52 107.9(4) . . ?
C16 P1 C52 103.1(3) . . ?
C22 P1 Au2 111.7(3) . . ?
C16 P1 Au2 114.3(3) . . ?
C52 P1 Au2 114.2(2) . . ?
C53 P2 C34 102.9(3) . . ?
C53 P2 C28 107.0(3) . . ?
C34 P2 C28 101.7(3) . . ?
C53 P2 Au3 116.6(2) . . ?
C34 P2 Au3 113.0(3) . . ?
C28 P2 Au3 114.02(19) . . ?
C40 P3 C54 102.7(4) . . ?
C40 P3 C46 105.4(3) . . ?
C54 P3 C46 106.0(3) . . ?
C40 P3 Au1 113.1(2) . . ?
C54 P3 Au1 115.4(2) . . ?
C46 P3 Au1 113.2(3) . . ?
C1 S1 Au2 107.6(3) . . ?
C1 S1 Ag1 100.3(4) . . ?
Au2 S1 Ag1 83.80(9) . . ?
C6 S2 Au3 107.2(3) . . ?
C6 S2 Ag1 102.0(4) . 18_554 ?
Au3 S2 Ag1 83.30(10) . 18_554 ?
C11 S3 Au1 105.6(3) . . ?
C11 S3 Ag2 102.5(3) . . ?
Au1 S3 Ag2 85.42(7) . . ?
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
C1 C5 1.476(14) . ?
C1 C4 1.493(13) . ?
C1 C2 1.529(17) . ?
C1 S1 1.889(10) . ?
C2 N1 1.498(14) . ?
C2 C3 1.592(16) . ?
C3 O2 1.244(13) . ?
C3 O1 1.272(14) . ?
C6 C10 1.454(14) . ?
C6 C9 1.481(16) . ?
C6 C7 1.694(19) . ?
C6 S2 1.932(10) . ?
C7 N2 1.450(16) . ?
C7 C8 1.472(17) . ?
C8 O4 1.288(15) . ?
C8 O3 1.310(15) . ?
C11 C14 1.427(14) . ?
C11 C12 1.501(14) . ?
C11 C15 1.576(15) . ?
C11 S3 1.940(10) . ?
C12 N3 1.448(13) . ?
C12 C13 1.567(18) . ?
C13 O6 1.266(16) . ?
C13 O5 1.312(17) . ?
C16 C21 1.331(11) . ?
C16 C17 1.423(12) . ?
C16 P1 1.820(8) . ?
C17 C18 1.401(13) . ?
C18 C19 1.335(15) . ?
C19 C20 1.369(15) . ?
C20 C21 1.388(12) . ?
C22 C27 1.346(12) . ?
C22 C23 1.429(12) . ?
C22 P1 1.796(8) . ?
C23 C24 1.387(13) . ?
C24 C25 1.249(14) . ?
C25 C26 1.461(16) . ?
C26 C27 1.396(13) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C28 P2 1.831(4) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C34 C35 1.382(12) . ?
C34 C39 1.407(11) . ?
C34 P2 1.829(8) . ?
C35 C36 1.457(15) . ?
C36 C37 1.355(16) . ?
C37 C38 1.389(16) . ?
C38 C39 1.386(12) . ?
C40 C41 1.330(12) . ?
C40 C45 1.415(12) . ?
C40 P3 1.832(7) . ?
C41 C42 1.436(12) . ?
C42 C43 1.339(15) . ?
C43 C44 1.431(15) . ?
C44 C45 1.389(12) . ?
C46 C51 1.292(13) . ?
C46 C47 1.390(12) . ?
C46 P3 1.853(8) . ?
C47 C48 1.394(13) . ?
C48 C49 1.353(16) . ?
C49 C50 1.371(15) . ?
C50 C51 1.414(13) . ?
C52 C55 1.543(10) . ?
C52 P1 1.831(7) . ?
C53 C55 1.567(10) . ?
C53 P2 1.809(7) . ?
C54 C55 1.555(9) . ?
C54 P3 1.849(7) . ?
C55 C56 1.547(9) . ?
N1 Cu1 2.030(10) . ?
N2 Cu2 1.967(13) 18_554 ?
N3 Cu2 2.007(10) . ?
O1 Cu1 1.891(8) . ?
O1W Cu1 2.332(17) . ?
O3 Cu2 1.862(9) 18_554 ?
O2W Cu2 2.262(11) . ?
O5 Cu2 1.900(10) . ?
Ag1 S2 2.354(4) 18_554 ?
Ag1 S1 2.386(3) . ?
Ag1 Au3 3.1014(9) 18_554 ?
Ag1 Au2 3.1448(9) . ?
Ag2 S3 2.374(2) 18_554 ?
Ag2 S3 2.374(2) . ?
Ag2 Au1 3.1763(6) . ?
Ag2 Au1 3.1765(5) 18_554 ?
Au1 P3 2.255(2) . ?
Au1 S3 2.309(2) . ?
Au2 P1 2.2655(19) . ?
Au2 S1 2.322(2) . ?
Au3 P2 2.254(2) . ?
Au3 S2 2.313(2) . ?
