#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:38:45 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568751.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_1568751
loop_
_publ_author_name
'Wang, Hao-Hai'
'Wei, Jianyu'
'Bigdeli, Fahime'
'Rouhani, Farzaneh'
'Su, Hai-Feng'
'Wang, Ling-Xiao'
'Kahlal, Samia'
'Halet, Jean-François'
'Saillard, Jean-Yves'
'Morsali, Ali'
'Liu, Kuan-Guan'
_publ_section_title
;
 Monocarboxylate-protected two-electron superatomic silver
 nanoclusters with high photothermal conversion performance.
;
_journal_issue                   18
_journal_name_full               Nanoscale
_journal_page_first              8245
_journal_page_last               8254
_journal_paper_doi               10.1039/d3nr00571b
_journal_volume                  15
_journal_year                    2023
_chemical_formula_sum            'C276 H176 Ag16 O56 P8'
_chemical_formula_weight         6361.84
_chemical_name_common            '[Ag16(AnCO2)12(Fu3P)8].(OH)2.6H2O'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-02 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.1930(3)
_cell_length_b                   23.1930(3)
_cell_length_c                   42.6267(5)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      2.43
_cell_volume                     19857.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL or DIAMOND'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            8010
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.168
_diffrn_reflns_theta_min         2.432
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9456
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.661
_exptl_transmission_factor_min   0.565
_platon_squeeze_details
;
;
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0767
_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)+(0.0864P)²+114.5029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5604
_reflns_number_total             8010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nr00571b2.cif
_cod_data_source_block           PP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568750--1568753.cif.
;
_cod_original_cell_volume        19857.6(6)
_cod_database_code               1568751
_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   0.576
_shelx_estimated_absorpt_t_max   0.683
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.23573(3) 0.54154(3) 0.66200(2) 0.04111(18) Uani 1 1 d . . . . .
Ag2 Ag 0.333333 0.666667 0.63473(2) 0.0369(2) Uani 1 3 d S T P . .
Ag3 Ag 0.333333 0.666667 0.55486(3) 0.0445(3) Uani 1 3 d S T P . .
Ag4 Ag 0.09068(4) 0.38781(4) 0.69297(2) 0.0533(2) Uani 1 1 d . . . . .
P1 P 0.01433(15) 0.28103(14) 0.71045(7) 0.0562(6) Uani 1 1 d . . . . .
O5 O 0.0282(5) 0.1901(4) 0.7466(2) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.0595(6) 0.2538(6) 0.7345(3) 0.057(3) Uani 1 1 d . . . . .
C22 C 0.1215(6) 0.2860(6) 0.7434(3) 0.056(3) Uani 1 1 d . . . . .
H22 H 0.152914 0.329262 0.737737 0.067 Uiso 1 1 calc R U . . .
C23 C 0.1327(6) 0.2431(6) 0.7632(3) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.171932 0.253177 0.773513 0.072 Uiso 1 1 calc R U . . .
C24 C 0.0751(9) 0.1853(8) 0.7638(3) 0.079(4) Uani 1 1 d . . . . .
H24 H 0.068087 0.147329 0.774416 0.095 Uiso 1 1 calc R U . . .
O6 O -0.1008(4) 0.2115(4) 0.7444(2) 0.070(2) Uani 1 1 d . . . . .
C31 C -0.0546(6) 0.2739(7) 0.7334(3) 0.064(3) Uani 1 1 d . . . . .
C32 C -0.0694(6) 0.3203(6) 0.7421(3) 0.065(3) Uani 1 1 d . . . . .
H32 H -0.045149 0.365629 0.737806 0.078 Uiso 1 1 calc R U . . .
C33 C -0.1291(7) 0.2865(9) 0.7589(4) 0.081(4) Uani 1 1 d . . . . .
H33 H -0.152788 0.305052 0.767675 0.097 Uiso 1 1 calc R U . . .
C34 C -0.1453(7) 0.2233(8) 0.7600(3) 0.076(4) Uani 1 1 d . . . . .
H34 H -0.182908 0.190468 0.770180 0.092 Uiso 1 1 calc R U . . .
O7A O -0.0743(11) 0.2128(10) 0.6658(5) 0.096(4) Uani 0.67(2) 1 d . U P A 1
C41A C -0.0200(17) 0.2138(17) 0.6806(9) 0.082(5) Uani 0.67(2) 1 d . U P A 1
C42A C -0.0066(13) 0.1683(13) 0.6720(6) 0.083(5) Uani 0.67(2) 1 d . U P A 1
C43A C -0.0507(14) 0.1381(14) 0.6457(6) 0.085(5) Uani 0.67(2) 1 d . U P A 1
O7B O -0.0961(14) 0.1797(15) 0.6806(6) 0.064(6) Uani 0.33(2) 1 d . U P A 2
C41B C -0.031(2) 0.223(3) 0.6814(12) 0.054(7) Uani 0.33(2) 1 d . U P A 2
C42B C -0.006(2) 0.220(2) 0.6529(9) 0.063(7) Uani 0.33(2) 1 d . U P A 2
C43B C -0.062(2) 0.166(2) 0.6366(9) 0.062(7) Uani 0.33(2) 1 d . U P A 2
C44 C -0.1021(11) 0.1546(10) 0.6463(4) 0.101(4) Uani 1 1 d . U . . .
P2 P 0.333333 0.666667 0.50039(10) 0.0436(8) Uani 1 3 d S T P . .
O8 O 0.4230(4) 0.7163(4) 0.45165(18) 0.0569(18) Uani 1 1 d . . . . .
C11 C 0.4140(5) 0.7211(5) 0.4836(2) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.4702(6) 0.7668(5) 0.4975(3) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.475873 0.777525 0.518768 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5207(7) 0.7966(6) 0.4731(3) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.564636 0.830486 0.475225 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4894(7) 0.7639(6) 0.4469(3) 0.072(4) Uani 1 1 d . . . . .
H14 H 0.510098 0.772318 0.427405 0.086 Uiso 1 1 calc R U . . .
C51 C 0.0245(5) 0.4018(5) 0.6163(3) 0.057(3) Uani 1 1 d . . . . .
H51 H 0.069608 0.433397 0.615552 0.069 Uiso 1 1 calc R U . . .
C52 C -0.0013(6) 0.3539(6) 0.5944(3) 0.067(3) Uani 1 1 d . . . . .
H52 H 0.025919 0.353753 0.578421 0.080 Uiso 1 1 calc R U . . .
C53 C -0.0700(7) 0.3030(7) 0.5952(4) 0.073(4) Uani 1 1 d . . . . .
H53 H -0.086722 0.268926 0.580457 0.088 Uiso 1 1 calc R U . . .
C54 C -0.1111(7) 0.3050(6) 0.6180(3) 0.066(3) Uani 1 1 d . . . . .
H54 H -0.156169 0.273238 0.617872 0.079 Uiso 1 1 calc R U . . .
C55 C -0.1443(6) 0.4065(8) 0.7121(4) 0.079(4) Uani 1 1 d . . . . .
H55 H -0.189069 0.373895 0.712249 0.095 Uiso 1 1 calc R U . . .
C56 C -0.1210(7) 0.4524(9) 0.7351(4) 0.080(4) Uani 1 1 d . . . . .
H56 H -0.149458 0.451063 0.750822 0.096 Uiso 1 1 calc R U . . .
C57 C -0.0518(8) 0.5040(9) 0.7352(4) 0.084(4) Uani 1 1 d . . . . .
H57 H -0.035721 0.535604 0.751161 0.101 Uiso 1 1 calc R U . . .
C58 C -0.0100(6) 0.5065(7) 0.7123(3) 0.068(3) Uani 1 1 d . . . . .
H58 H 0.034331 0.540266 0.712612 0.082 Uiso 1 1 calc R U . . .
C59 C 0.0088(5) 0.4564(6) 0.6641(3) 0.051(2) Uani 1 1 d . . . . .
C60 C -0.1275(6) 0.3570(6) 0.6653(3) 0.067(3) Uani 1 1 d . . . . .
H60 H -0.172388 0.324590 0.665657 0.080 Uiso 1 1 calc R U . . .
C61 C -0.0160(6) 0.4053(6) 0.6410(3) 0.051(2) Uani 1 1 d . . . . .
C62 C -0.0861(5) 0.3548(6) 0.6419(3) 0.053(2) Uani 1 1 d . . . . .
C63 C -0.1029(6) 0.4062(6) 0.6878(3) 0.060(3) Uani 1 1 d . . . . .
C64 C -0.0336(5) 0.4570(6) 0.6872(3) 0.050(2) Uani 1 1 d . . . . .
C65 C 0.0804(5) 0.5062(6) 0.6647(2) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.1198(3) 0.4908(4) 0.67850(16) 0.0468(15) Uani 1 1 d . . . . .
O2 O 0.2039(3) 0.4343(3) 0.68002(17) 0.0478(15) Uani 1 1 d . . . . .
C71 C 0.1688(6) 0.4362(6) 0.5497(3) 0.058(3) Uani 1 1 d . . . . .
H71 H 0.192921 0.439139 0.567637 0.069 Uiso 1 1 calc R U . . .
C72 C 0.1542(7) 0.3864(7) 0.5278(3) 0.068(3) Uani 1 1 d . . . . .
H72 H 0.168258 0.355740 0.531276 0.081 Uiso 1 1 calc R U . . .
C73 C 0.1181(7) 0.3817(7) 0.5001(3) 0.073(4) Uani 1 1 d . . . . .
H73 H 0.109560 0.348614 0.485456 0.088 Uiso 1 1 calc R U . . .
C74 C 0.0960(6) 0.4250(7) 0.4948(3) 0.065(3) Uani 1 1 d . . . . .
H74 H 0.071760 0.420437 0.476637 0.079 Uiso 1 1 calc R U . . .
C75 C 0.0739(6) 0.6168(7) 0.5272(3) 0.065(3) Uani 1 1 d . . . . .
H75 H 0.049123 0.611887 0.509261 0.078 Uiso 1 1 calc R U . . .
C76 C 0.0864(6) 0.6665(6) 0.5474(3) 0.062(3) Uani 1 1 d . . . . .
H76 H 0.069528 0.694871 0.543905 0.074 Uiso 1 1 calc R U . . .
C77 C 0.1266(6) 0.6743(6) 0.5743(3) 0.055(2) Uani 1 1 d . . . . .
H77 H 0.135796 0.708856 0.588128 0.066 Uiso 1 1 calc R U . . .
C78 C 0.1520(5) 0.6339(6) 0.5806(2) 0.053(2) Uani 1 1 d . . . . .
H78 H 0.177789 0.640786 0.598452 0.063 Uiso 1 1 calc R U . . .
C79 C 0.1610(5) 0.5364(5) 0.5647(2) 0.048(2) Uani 1 1 d . . . . .
C80 C 0.0856(6) 0.5203(7) 0.5120(3) 0.063(3) Uani 1 1 d . . . . .
H80 H 0.060236 0.514712 0.494154 0.076 Uiso 1 1 calc R U . . .
C81 C 0.1465(5) 0.4837(6) 0.5445(2) 0.051(2) Uani 1 1 d . . . . .
C82 C 0.1092(5) 0.4790(6) 0.5169(3) 0.056(3) Uani 1 1 d . . . . .
C83 C 0.0976(5) 0.5715(6) 0.5327(3) 0.053(2) Uani 1 1 d . . . . .
C84 C 0.1386(5) 0.5812(6) 0.5598(2) 0.051(2) Uani 1 1 d . . . . .
C85 C 0.2053(5) 0.5459(5) 0.5932(2) 0.044(2) Uani 1 1 d . . . . .
O3 O 0.1839(4) 0.5023(4) 0.61429(16) 0.0489(16) Uani 1 1 d . . . . .
O4 O 0.2607(4) 0.6010(4) 0.59487(17) 0.0578(19) Uani 1 1 d . . . . .
O10 O 0.9409(14) 0.2150(13) 0.5187(6) 0.245(12) Uani 1 1 d . U . . .
H1O H 0.961182 0.200394 0.535755 0.367 Uiso 1 1 d R U . . .
H2O H 0.896732 0.212854 0.520655 0.367 Uiso 1 1 d R U . . .
O9 O 1.000000 1.000000 0.6488(9) 0.199(14) Uani 1 3 d S TU P . .
H9O H 1.000000 1.000000 0.671196 0.299 Uiso 1 3 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O3 Ag1 O2 92.6(3) . . ?
O3 Ag1 O1 80.3(2) . . ?
O2 Ag1 O1 73.0(2) . . ?
O3 Ag1 Ag1 121.04(19) . 15_556 ?
O2 Ag1 Ag1 86.13(18) . 15_556 ?
O1 Ag1 Ag1 151.24(17) . 15_556 ?
O3 Ag1 Ag1 99.63(19) . 14_456 ?
O2 Ag1 Ag1 140.29(16) . 14_456 ?
O1 Ag1 Ag1 72.09(17) . 14_456 ?
Ag1 Ag1 Ag1 117.824(14) 15_556 14_456 ?
O3 Ag1 Ag2 91.93(19) . . ?
O2 Ag1 Ag2 150.71(17) . . ?
O1 Ag1 Ag2 136.26(17) . . ?
Ag1 Ag1 Ag2 66.886(12) 15_556 . ?
Ag1 Ag1 Ag2 66.888(12) 14_456 . ?
O3 Ag1 Ag2 144.54(19) . 13_566 ?
O2 Ag1 Ag2 121.96(19) . 13_566 ?
O1 Ag1 Ag2 115.06(16) . 13_566 ?
Ag1 Ag1 Ag2 59.909(13) 15_556 13_566 ?
Ag1 Ag1 Ag2 59.903(13) 14_456 13_566 ?
Ag2 Ag1 Ag2 54.33(4) . 13_566 ?
O4 Ag2 O4 73.1(3) 3_565 . ?
O4 Ag2 O4 73.1(3) 3_565 2_665 ?
O4 Ag2 O4 73.1(3) . 2_665 ?
O4 Ag2 Ag2 136.55(18) 3_565 13_566 ?
O4 Ag2 Ag2 136.55(19) . 13_566 ?
O4 Ag2 Ag2 136.55(18) 2_665 13_566 ?
O4 Ag2 Ag1 71.98(19) 3_565 3_565 ?
O4 Ag2 Ag1 115.7(2) . 3_565 ?
O4 Ag2 Ag1 138.9(2) 2_665 3_565 ?
Ag2 Ag2 Ag1 66.24(2) 13_566 3_565 ?
O4 Ag2 Ag1 138.9(2) 3_565 . ?
O4 Ag2 Ag1 71.98(19) . . ?
O4 Ag2 Ag1 115.7(2) 2_665 . ?
Ag2 Ag2 Ag1 66.24(2) 13_566 . ?
Ag1 Ag2 Ag1 104.87(3) 3_565 . ?
O4 Ag2 Ag1 115.7(2) 3_565 2_665 ?
O4 Ag2 Ag1 138.9(2) . 2_665 ?
O4 Ag2 Ag1 71.98(19) 2_665 2_665 ?
Ag2 Ag2 Ag1 66.25(2) 13_566 2_665 ?
Ag1 Ag2 Ag1 104.87(3) 3_565 2_665 ?
Ag1 Ag2 Ag1 104.87(3) . 2_665 ?
O4 Ag2 Ag1 159.3(2) 3_565 15_556 ?
O4 Ag2 Ag1 103.7(2) . 15_556 ?
O4 Ag2 Ag1 86.3(2) 2_665 15_556 ?
Ag2 Ag2 Ag1 59.43(2) 13_566 15_556 ?
Ag1 Ag2 Ag1 125.67(4) 3_565 15_556 ?
Ag1 Ag2 Ag1 53.207(10) . 15_556 ?
Ag1 Ag2 Ag1 53.208(10) 2_665 15_556 ?
O4 Ag2 Ag1 86.3(2) 3_565 13_566 ?
O4 Ag2 Ag1 159.3(2) . 13_566 ?
O4 Ag2 Ag1 103.7(2) 2_665 13_566 ?
Ag2 Ag2 Ag1 59.43(2) 13_566 13_566 ?
Ag1 Ag2 Ag1 53.206(10) 3_565 13_566 ?
Ag1 Ag2 Ag1 125.67(4) . 13_566 ?
Ag1 Ag2 Ag1 53.210(10) 2_665 13_566 ?
Ag1 Ag2 Ag1 96.43(3) 15_556 13_566 ?
O4 Ag2 Ag1 103.7(2) 3_565 14_456 ?
O4 Ag2 Ag1 86.3(2) . 14_456 ?
O4 Ag2 Ag1 159.3(2) 2_665 14_456 ?
Ag2 Ag2 Ag1 59.43(2) 13_566 14_456 ?
Ag1 Ag2 Ag1 53.207(10) 3_565 14_456 ?
Ag1 Ag2 Ag1 53.208(10) . 14_456 ?
Ag1 Ag2 Ag1 125.67(4) 2_665 14_456 ?
Ag1 Ag2 Ag1 96.43(3) 15_556 14_456 ?
Ag1 Ag2 Ag1 96.43(3) 13_566 14_456 ?
P2 Ag3 O4 136.66(18) . 3_565 ?
P2 Ag3 O4 136.66(18) . . ?
O4 Ag3 O4 72.9(3) 3_565 . ?
P2 Ag3 O4 136.66(18) . 2_665 ?
O4 Ag3 O4 72.9(3) 3_565 2_665 ?
O4 Ag3 O4 72.9(3) . 2_665 ?
O1 Ag4 P1 153.2(2) . . ?
O1 Ag4 O2 76.8(2) . . ?
P1 Ag4 O2 130.01(19) . . ?
C41B P1 C21 111.3(18) . . ?
C41B P1 C31 98.7(15) . . ?
C21 P1 C31 107.7(6) . . ?
C21 P1 C41A 100.3(11) . . ?
C31 P1 C41A 107.8(12) . . ?
C41B P1 Ag4 116.1(17) . . ?
C21 P1 Ag4 106.8(4) . . ?
C31 P1 Ag4 115.9(5) . . ?
C41A P1 Ag4 116.9(12) . . ?
C24 O5 C21 105.9(11) . . ?
C22 C21 O5 110.2(11) . . ?
C22 C21 P1 129.6(9) . . ?
O5 C21 P1 120.2(9) . . ?
C21 C22 C23 107.9(11) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
C24 C23 C22 105.8(12) . . ?
C24 C23 H23 127.1 . . ?
C22 C23 H23 127.1 . . ?
C23 C24 O5 110.3(12) . . ?
C23 C24 H24 124.9 . . ?
O5 C24 H24 124.9 . . ?
C34 O6 C31 102.9(12) . . ?
C32 C31 O6 111.9(12) . . ?
C32 C31 P1 130.3(10) . . ?
O6 C31 P1 117.8(11) . . ?
C31 C32 C33 105.7(13) . . ?
C31 C32 H32 127.1 . . ?
C33 C32 H32 127.1 . . ?
C34 C33 C32 107.1(15) . . ?
C34 C33 H33 126.5 . . ?
C32 C33 H33 126.5 . . ?
C33 C34 O6 112.4(13) . . ?
C33 C34 H34 123.8 . . ?
O6 C34 H34 123.8 . . ?
C41A O7A C44 105(2) . . ?
C42A C41A O7A 116(3) . . ?
C42A C41A P1 135(3) . . ?
O7A C41A P1 109(2) . . ?
C41A C42A C43A 102(3) . . ?
C44 C43A C42A 110(2) . . ?
C41B O7B C44 99(3) . . ?
O7B C41B C42B 107(4) . . ?
O7B C41B P1 128(3) . . ?
C42B C41B P1 124(4) . . ?
C41B C42B C43B 105(4) . . ?
C41B C42B C44 80(3) . . ?
C43B C42B C44 25.8(18) . . ?
C44 C43B C42B 111(4) . . ?
C43A C44 O7A 102.8(19) . . ?
C43B C44 O7B 115(3) . . ?
C43B C44 C42B 43(3) . . ?
O7B C44 C42B 74.1(17) . . ?
C11 P2 C11 105.2(4) . 2_665 ?
C11 P2 C11 105.2(4) . 3_565 ?
C11 P2 C11 105.2(4) 2_665 3_565 ?
C11 P2 Ag3 113.4(3) . . ?
C11 P2 Ag3 113.4(3) 2_665 . ?
C11 P2 Ag3 113.4(3) 3_565 . ?
C11 O8 C14 103.3(10) . . ?
C12 C11 O8 112.0(10) . . ?
C12 C11 P2 129.5(9) . . ?
O8 C11 P2 118.5(8) . . ?
C11 C12 C13 106.9(11) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 H12 126.6 . . ?
C14 C13 C12 104.4(11) . . ?
C14 C13 H13 127.8 . . ?
C12 C13 H13 127.8 . . ?
C13 C14 O8 113.5(11) . . ?
C13 C14 H14 123.3 . . ?
O8 C14 H14 123.3 . . ?
C52 C51 C61 121.5(11) . . ?
C52 C51 H51 119.3 . . ?
C61 C51 H51 119.3 . . ?
C51 C52 C53 121.2(13) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 119.5(13) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C62 121.4(12) . . ?
C53 C54 H54 119.3 . . ?
C62 C54 H54 119.3 . . ?
C56 C55 C63 122.1(13) . . ?
C56 C55 H55 118.9 . . ?
C63 C55 H55 118.9 . . ?
C55 C56 C57 119.9(13) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 120.5(15) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C64 120.9(13) . . ?
C57 C58 H58 119.5 . . ?
C64 C58 H58 119.5 . . ?
C64 C59 C61 120.2(10) . . ?
C64 C59 C65 120.1(11) . . ?
C61 C59 C65 119.6(10) . . ?
C63 C60 C62 121.1(11) . . ?
C63 C60 H60 119.4 . . ?
C62 C60 H60 119.4 . . ?
C59 C61 C51 123.3(10) . . ?
C59 C61 C62 118.5(10) . . ?
C51 C61 C62 118.1(11) . . ?
C60 C62 C54 121.8(11) . . ?
C60 C62 C61 120.0(11) . . ?
C54 C62 C61 118.2(11) . . ?
C60 C63 C55 120.8(12) . . ?
C60 C63 C64 119.8(12) . . ?
C55 C63 C64 119.3(12) . . ?
C59 C64 C63 120.4(11) . . ?
C59 C64 C58 122.3(10) . . ?
C63 C64 C58 117.2(10) . . ?
O2 C65 O1 121.5(10) 14_456 . ?
O2 C65 C59 120.0(9) 14_456 . ?
O1 C65 C59 118.3(10) . . ?
C65 O1 Ag4 123.5(7) . . ?
C65 O1 Ag1 120.2(7) . . ?
Ag4 O1 Ag1 105.5(3) . . ?
C65 O2 Ag1 111.2(6) 15_556 . ?
C65 O2 Ag4 136.6(7) 15_556 . ?
Ag1 O2 Ag4 104.5(3) . . ?
C72 C71 C81 119.8(11) . . ?
C72 C71 H71 120.1 . . ?
C81 C71 H71 120.1 . . ?
C71 C72 C73 120.8(13) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 120.6(12) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C82 121.9(12) . . ?
C73 C74 H74 119.1 . . ?
C82 C74 H74 119.1 . . ?
C76 C75 C83 121.8(12) . . ?
C76 C75 H75 119.1 . . ?
C83 C75 H75 119.1 . . ?
C75 C76 C77 117.8(12) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C78 C77 C76 123.5(11) . . ?
C78 C77 H77 118.3 . . ?
C76 C77 H77 118.3 . . ?
C77 C78 C84 119.1(11) . . ?
C77 C78 H78 120.5 . . ?
C84 C78 H78 120.5 . . ?
C84 C79 C81 123.0(10) . . ?
C84 C79 C85 119.1(9) . . ?
C81 C79 C85 117.9(10) . . ?
C82 C80 C83 122.2(11) . . ?
C82 C80 H80 118.9 . . ?
C83 C80 H80 118.9 . . ?
C79 C81 C82 116.6(11) . . ?
C79 C81 C71 123.4(10) . . ?
C82 C81 C71 120.0(10) . . ?
C80 C82 C81 121.4(11) . . ?
C80 C82 C74 121.7(11) . . ?
C81 C82 C74 116.9(11) . . ?
C80 C83 C75 122.4(11) . . ?
C80 C83 C84 118.5(11) . . ?
C75 C83 C84 118.9(11) . . ?
C79 C84 C78 123.2(10) . . ?
C79 C84 C83 118.0(10) . . ?
C78 C84 C83 118.8(11) . . ?
O3 C85 O4 123.9(9) . . ?
O3 C85 C79 118.9(9) . . ?
O4 C85 C79 117.0(8) . . ?
C85 O3 Ag1 113.3(6) . . ?
C85 O4 Ag2 136.5(6) . . ?
C85 O4 Ag3 130.0(6) . . ?
Ag2 O4 Ag3 93.2(3) . . ?
H1O O10 H2O 124.1 . . ?
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 O3 2.306(6) . ?
Ag1 O2 2.341(7) . ?
Ag1 O1 2.438(7) . ?
Ag1 Ag1 2.6712(7) 15_556 ?
Ag1 Ag1 2.6713(7) 14_456 ?
Ag1 Ag2 2.8860(8) . ?
Ag1 Ag2 3.0679(8) 13_566 ?
Ag2 O4 2.340(7) 3_565 ?
Ag2 O4 2.340(7) . ?
Ag2 O4 2.340(7) 2_665 ?
Ag2 Ag2 2.723(2) 13_566 ?
Ag3 P2 2.322(4) . ?
Ag3 O4 2.345(8) 3_565 ?
Ag3 O4 2.345(8) . ?
Ag3 O4 2.345(8) 2_665 ?
Ag4 O1 2.221(7) . ?
Ag4 P1 2.332(3) . ?
Ag4 O2 2.353(7) . ?
P1 C41B 1.74(5) . ?
P1 C21 1.792(12) . ?
P1 C31 1.810(14) . ?
P1 C41A 1.86(4) . ?
O5 C24 1.361(18) . ?
O5 C21 1.381(13) . ?
C21 C22 1.301(17) . ?
C22 C23 1.423(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.34(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O6 C34 1.367(18) . ?
O6 C31 1.381(15) . ?
C31 C32 1.335(19) . ?
C32 C33 1.400(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.32(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
O7A C41A 1.40(4) . ?
O7A C44 1.44(3) . ?
C41A C42A 1.29(4) . ?
C42A C43A 1.44(3) . ?
C43A C44 1.42(3) . ?
O7B C41B 1.33(6) . ?
O7B C44 1.56(3) . ?
C41B C42B 1.36(6) . ?
C42B C43B 1.46(5) . ?
C42B C44 1.99(4) . ?
C43B C44 0.93(4) . ?
P2 C11 1.802(11) . ?
P2 C11 1.802(10) 2_665 ?
P2 C11 1.802(10) 3_565 ?
O8 C11 1.390(12) . ?
O8 C14 1.390(16) . ?
C11 C12 1.339(15) . ?
C12 C13 1.457(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.34(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C51 C52 1.341(17) . ?
C51 C61 1.441(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.433(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.38(2) . ?
C53 H53 0.9300 . ?
C54 C62 1.426(17) . ?
C54 H54 0.9300 . ?
C55 C56 1.34(2) . ?
C55 C63 1.416(18) . ?
C55 H55 0.9300 . ?
C56 C57 1.45(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.355(18) . ?
C57 H57 0.9300 . ?
C58 C64 1.461(17) . ?
C58 H58 0.9300 . ?
C59 C64 1.399(15) . ?
C59 C61 1.422(16) . ?
C59 C65 1.473(13) . ?
C60 C63 1.378(19) . ?
C60 C62 1.404(18) . ?
C60 H60 0.9300 . ?
C61 C62 1.453(15) . ?
C63 C64 1.441(14) . ?
C65 O2 1.269(13) 14_456 ?
C65 O1 1.277(13) . ?
C71 C72 1.390(17) . ?
C71 C81 1.449(16) . ?
C71 H71 0.9300 . ?
C72 C73 1.419(18) . ?
C72 H72 0.9300 . ?
C73 C74 1.36(2) . ?
C73 H73 0.9300 . ?
C74 C82 1.472(16) . ?
C74 H74 0.9300 . ?
C75 C76 1.348(18) . ?
C75 C83 1.429(17) . ?
C75 H75 0.9300 . ?
C76 C77 1.429(17) . ?
C76 H76 0.9300 . ?
C77 C78 1.362(16) . ?
C77 H77 0.9300 . ?
C78 C84 1.414(16) . ?
C78 H78 0.9300 . ?
C79 C84 1.391(16) . ?
C79 C81 1.393(15) . ?
C79 C85 1.533(12) . ?
C80 C82 1.338(18) . ?
C80 C83 1.391(17) . ?
C80 H80 0.9300 . ?
C81 C82 1.431(15) . ?
C83 C84 1.438(14) . ?
C85 O3 1.256(12) . ?
C85 O4 1.284(12) . ?
O10 H1O 1.0102 . ?
O10 H2O 1.0039 . ?
O9 H9O 0.9531 . ?
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
C24 O5 C21 C22 0.5(15) . . . . ?
C24 O5 C21 P1 -179.5(9) . . . . ?
C41B P1 C21 C22 132(2) . . . . ?
C31 P1 C21 C22 -120.7(12) . . . . ?
C41A P1 C21 C22 126.7(16) . . . . ?
Ag4 P1 C21 C22 4.4(13) . . . . ?
C41B P1 C21 O5 -48(2) . . . . ?
C31 P1 C21 O5 59.2(11) . . . . ?
C41A P1 C21 O5 -53.3(15) . . . . ?
Ag4 P1 C21 O5 -175.6(9) . . . . ?
O5 C21 C22 C23 -1.8(14) . . . . ?
P1 C21 C22 C23 178.2(10) . . . . ?
C21 C22 C23 C24 2.4(15) . . . . ?
C22 C23 C24 O5 -2.1(16) . . . . ?
C21 O5 C24 C23 1.1(16) . . . . ?
C34 O6 C31 C32 0.9(14) . . . . ?
C34 O6 C31 P1 -179.3(9) . . . . ?
C41B P1 C31 C32 -125(2) . . . . ?
C21 P1 C31 C32 119.7(13) . . . . ?
C41A P1 C31 C32 -132.9(16) . . . . ?
Ag4 P1 C31 C32 0.2(14) . . . . ?
C41B P1 C31 O6 56(2) . . . . ?
C21 P1 C31 O6 -60.0(11) . . . . ?
C41A P1 C31 O6 47.3(15) . . . . ?
Ag4 P1 C31 O6 -179.6(7) . . . . ?
O6 C31 C32 C33 -1.5(15) . . . . ?
P1 C31 C32 C33 178.7(10) . . . . ?
C31 C32 C33 C34 1.5(16) . . . . ?
C32 C33 C34 O6 -1.0(18) . . . . ?
C31 O6 C34 C33 0.1(16) . . . . ?
C44 O7A C41A C42A 4(4) . . . . ?
C44 O7A C41A P1 -173.0(18) . . . . ?
C21 P1 C41A C42A -16(4) . . . . ?
C31 P1 C41A C42A -129(4) . . . . ?
Ag4 P1 C41A C42A 98(4) . . . . ?
C21 P1 C41A O7A 160(2) . . . . ?
C31 P1 C41A O7A 48(3) . . . . ?
Ag4 P1 C41A O7A -85(2) . . . . ?
O7A C41A C42A C43A 8(4) . . . . ?
P1 C41A C42A C43A -176(3) . . . . ?
C41A C42A C43A C44 -18(3) . . . . ?
C44 O7B C41B C42B -1(5) . . . . ?
C44 O7B C41B P1 170(4) . . . . ?
C21 P1 C41B O7B 104(5) . . . . ?
C31 P1 C41B O7B -9(5) . . . . ?
Ag4 P1 C41B O7B -134(4) . . . . ?
C21 P1 C41B C42B -87(5) . . . . ?
C31 P1 C41B C42B 160(4) . . . . ?
Ag4 P1 C41B C42B 36(5) . . . . ?
O7B C41B C42B C43B -6(5) . . . . ?
P1 C41B C42B C43B -178(4) . . . . ?
O7B C41B C42B C44 1(4) . . . . ?
P1 C41B C42B C44 -171(4) . . . . ?
C41B C42B C43B C44 17(6) . . . . ?
C42B C43B C44 O7B -18(6) . . . . ?
C42A C43A C44 O7A 20(3) . . . . ?
C41A O7A C44 C43A -15(3) . . . . ?
C41B O7B C44 C43B 14(5) . . . . ?
C41B O7B C44 C42B 1(3) . . . . ?
C14 O8 C11 C12 -1.0(12) . . . . ?
C14 O8 C11 P2 -179.6(8) . . . . ?
C11 P2 C11 C12 114.6(13) 2_665 . . . ?
C11 P2 C11 C12 -134.5(12) 3_565 . . . ?
Ag3 P2 C11 C12 -9.9(12) . . . . ?
C11 P2 C11 O8 -67.1(7) 2_665 . . . ?
C11 P2 C11 O8 43.8(8) 3_565 . . . ?
Ag3 P2 C11 O8 168.4(6) . . . . ?
O8 C11 C12 C13 1.6(13) . . . . ?
P2 C11 C12 C13 179.9(9) . . . . ?
C11 C12 C13 C14 -1.5(14) . . . . ?
C12 C13 C14 O8 0.9(15) . . . . ?
C11 O8 C14 C13 0.0(14) . . . . ?
C61 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C52 C53 C54 C62 -3(2) . . . . ?
C63 C55 C56 C57 1(3) . . . . ?
C55 C56 C57 C58 0(3) . . . . ?
C56 C57 C58 C64 -1(3) . . . . ?
C64 C59 C61 C51 179.4(10) . . . . ?
C65 C59 C61 C51 -4.9(16) . . . . ?
C64 C59 C61 C62 1.1(15) . . . . ?
C65 C59 C61 C62 176.8(9) . . . . ?
C52 C51 C61 C59 -177.7(11) . . . . ?
C52 C51 C61 C62 0.6(16) . . . . ?
C63 C60 C62 C54 -178.5(11) . . . . ?
C63 C60 C62 C61 -0.2(17) . . . . ?
C53 C54 C62 C60 -179.6(12) . . . . ?
C53 C54 C62 C61 2.0(17) . . . . ?
C59 C61 C62 C60 -0.7(15) . . . . ?
C51 C61 C62 C60 -179.0(10) . . . . ?
C59 C61 C62 C54 177.7(10) . . . . ?
C51 C61 C62 C54 -0.7(15) . . . . ?
C62 C60 C63 C55 -177.3(12) . . . . ?
C62 C60 C63 C64 0.7(18) . . . . ?
C56 C55 C63 C60 177.3(15) . . . . ?
C56 C55 C63 C64 -1(2) . . . . ?
C61 C59 C64 C63 -0.6(16) . . . . ?
C65 C59 C64 C63 -176.3(10) . . . . ?
C61 C59 C64 C58 176.9(11) . . . . ?
C65 C59 C64 C58 1.1(17) . . . . ?
C60 C63 C64 C59 -0.3(17) . . . . ?
C55 C63 C64 C59 177.7(12) . . . . ?
C60 C63 C64 C58 -177.9(11) . . . . ?
C55 C63 C64 C58 0.1(18) . . . . ?
C57 C58 C64 C59 -177.0(14) . . . . ?
C57 C58 C64 C63 1(2) . . . . ?
C64 C59 C65 O2 -82.8(13) . . . 14_456 ?
C61 C59 C65 O2 101.5(13) . . . 14_456 ?
C64 C59 C65 O1 93.4(13) . . . . ?
C61 C59 C65 O1 -82.3(13) . . . . ?
O2 C65 O1 Ag4 -171.0(7) 14_456 . . . ?
C59 C65 O1 Ag4 12.9(14) . . . . ?
O2 C65 O1 Ag1 -31.8(14) 14_456 . . . ?
C59 C65 O1 Ag1 152.1(8) . . . . ?
C81 C71 C72 C73 1(2) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C72 C73 C74 C82 1(2) . . . . ?
C83 C75 C76 C77 2.1(18) . . . . ?
C75 C76 C77 C78 -0.7(17) . . . . ?
C76 C77 C78 C84 0.1(16) . . . . ?
C84 C79 C81 C82 2.8(16) . . . . ?
C85 C79 C81 C82 -175.4(9) . . . . ?
C84 C79 C81 C71 -179.1(10) . . . . ?
C85 C79 C81 C71 2.6(16) . . . . ?
C72 C71 C81 C79 -177.8(11) . . . . ?
C72 C71 C81 C82 0.3(17) . . . . ?
C83 C80 C82 C81 2.2(19) . . . . ?
C83 C80 C82 C74 179.9(11) . . . . ?
C79 C81 C82 C80 -4.6(16) . . . . ?
C71 C81 C82 C80 177.3(11) . . . . ?
C79 C81 C82 C74 177.7(10) . . . . ?
C71 C81 C82 C74 -0.5(16) . . . . ?
C73 C74 C82 C80 -178.0(13) . . . . ?
C73 C74 C82 C81 -0.2(19) . . . . ?
C82 C80 C83 C75 178.4(11) . . . . ?
C82 C80 C83 C84 1.9(18) . . . . ?
C76 C75 C83 C80 -179.4(12) . . . . ?
C76 C75 C83 C84 -2.9(17) . . . . ?
C81 C79 C84 C78 178.6(10) . . . . ?
C85 C79 C84 C78 -3.1(16) . . . . ?
C81 C79 C84 C83 1.1(16) . . . . ?
C85 C79 C84 C83 179.4(9) . . . . ?
C77 C78 C84 C79 -178.4(10) . . . . ?
C77 C78 C84 C83 -0.9(15) . . . . ?
C80 C83 C84 C79 -3.5(15) . . . . ?
C75 C83 C84 C79 179.9(10) . . . . ?
C80 C83 C84 C78 178.9(10) . . . . ?
C75 C83 C84 C78 2.3(15) . . . . ?
C84 C79 C85 O3 115.5(11) . . . . ?
C81 C79 C85 O3 -66.1(14) . . . . ?
C84 C79 C85 O4 -59.6(14) . . . . ?
C81 C79 C85 O4 118.7(11) . . . . ?
O4 C85 O3 Ag1 17.2(14) . . . . ?
C79 C85 O3 Ag1 -157.6(7) . . . . ?
O3 C85 O4 Ag2 -20.8(19) . . . . ?
C79 C85 O4 Ag2 154.1(8) . . . . ?
O3 C85 O4 Ag3 150.3(8) . . . . ?
C79 C85 O4 Ag3 -34.8(15) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.288 0.288 0.288 96 25 ' '
2 0.500 0.500 0.500 680 223 ' '
3 0.712 0.712 0.712 96 25 ' '
