#------------------------------------------------------------------------------
#$Date: 2018-01-04 01:44:18 +0200 (Thu, 04 Jan 2018) $
#$Revision: 204708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/69/4126968.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_4126968
loop_
_publ_author_name
'Li, Si'
'Du, Xiang-Sha'
'Li, Bing'
'Wang, Jia-Yin'
'Li, Guo-Ping'
'Gao, Guang-Gang'
'Zang, Shuang-Quan'
_publ_section_title
;
 Atom-precise Modification of Silver(I) Thiolate Cluster by Shell Ligand
 Substitution: A New Approach to Generation of Cluster Functionality and
 Chirality.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12136
_journal_year                    2017
_chemical_formula_sum            'C57 H124 Ag20 N12 O31 S10'
_chemical_formula_weight         3951.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.5528(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3829(2)
_cell_length_b                   16.30723(14)
_cell_length_c                   31.0829(3)
_cell_measurement_reflns_used    14140
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.1970
_cell_measurement_theta_min      2.7860
_cell_volume                     11716.81(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.819
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22199
_diffrn_reflns_point_group_measured_fraction_full 0.819
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         59.996
_diffrn_reflns_theta_min         3.097
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    28.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_description       block
_exptl_crystal_F_000             7592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.842
_refine_diff_density_min         -6.312
_refine_diff_density_rms         0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.3500P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3488
_refine_ls_wR_factor_ref         0.3631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7591
_reflns_number_total             8662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b12136_si_002.cif
_cod_data_source_block           hy_sq
_cod_original_cell_volume        11716.8(2)
_cod_database_code               4126968
_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.
;
_shelxl_version_number           2013-2
_shelx_res_file
;
TITL HY in I2/a #15
REM reset to I2/a #15
CELL 1.54184 24.382912 16.307233 31.082897 90 108.5528 90
ZERR 4 0.000246 0.000139 0.000285 0 0.0011 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H Ag N O S
UNIT 228 496 80 48 124 40
SADI 0.01 O2 O3 O3 O1
SADI 0.01 N6 C26 N6 C28 N6 C29
SADI 0.01 O7 N1 O9 N1 O8 N1
SADI 0.01 O9 O7 O7 O8
SADI 0.01 O4 N3 O5 N3 O6 N3
SADI 0.01 O4 O5 O5 O6
SADI 0.01 O9 O8 O8 O7
DANG 1.5 0.01 N6 C29
DANG 1.5 0.01 C26 C27
DANG 2.8 0.01 C28 C27
DANG 1.4 0.01 C27 C26
SIMU 0.01 0.02 2 C26 C28 C29 N6
SIMU 0.01 0.02 2 N1 O7 > O9
SIMU 0.01 0.02 2 N3 O6
SIMU 0.01 0.02 2 Ag7 Ag10
SIMU 0.01 0.02 2 C7 C8 C9 C6
ISOR 0.01 0.02 C3
ISOR 0.01 0.02 C5
ISOR 0.01 0.02 O2 O1 O3 C9 C25 O17 C4
ISOR 0.01 0.02 C21
ISOR 0.01 0.02 C6
ISOR 0.01 0.02 C27 C26 N3 C19
ISOR 0.01 0.02 C1 C19
ISOR 0.005 0.01 C19

L.S. 5 0 62
PLAN  100
BOND
MORE -1
BOND $H
CONF
ABIN
fmap 2
acta
OMIT 0 120
REM <olex2.extras>
REM <HklSrc "%.\\HY_sq.hkl">
REM </olex2.extras>

WGHT    0.350000
FVAR       0.41382   0.64403   0.44246   0.78012   0.89293
AG1   3    0.405881    0.931711    0.362541    11.00000    0.09490    0.11735 =
         0.09122   -0.01718    0.03883   -0.02420
AG2   3    0.404254    0.763170    0.315581    11.00000    0.03895    0.06352 =
         0.04589    0.00344    0.01369   -0.00167
AG3   3    0.407503    0.755314    0.412375    11.00000    0.05373    0.06060 =
         0.03943    0.00043    0.01103    0.01240
AG4   3    0.335646    0.574389    0.388834    11.00000    0.03136    0.08957 =
         0.06538    0.02091    0.01111    0.00363
AG5   3    0.145482    0.481805    0.217750    11.00000    0.08936    0.11033 =
         0.14296   -0.02014    0.05076   -0.01838
AG6   3    0.222174    0.577236    0.181594    11.00000    0.04192    0.05523 =
         0.03454   -0.00075    0.00735    0.00386
PART 2
AG7   3    0.211596    0.470131    0.298933   -51.00000    0.08792    0.06680 =
         0.04165   -0.03002    0.04287   -0.04746
PART 0
PART 1
AG7A  3    0.271416    0.733273    0.370077    21.00000    0.05411    0.06222 =
         0.05267    0.01006    0.02876    0.01104
PART 0
PART 2
AG7B  3    0.257696    0.752159    0.362186   -21.00000    0.10234    0.06121 =
         0.04618   -0.00514    0.04145   -0.02506
PART 0
PART 1
AG8A  3    0.331231    0.578387    0.291371    31.00000    0.03315    0.04004 =
         0.05980   -0.00763    0.00985   -0.00329
PART 0
PART 2
AG8B  3    0.342349    0.592442    0.280714   -31.00000    0.05454    0.05003 =
         0.06689   -0.01407   -0.01171    0.00644
PART 0
PART 1
AG9A  3    0.157387    0.627398    0.287646    41.00000    0.03221    0.08486 =
         0.03417    0.00495    0.00602   -0.00466
PART 0
PART 2
AG9B  3    0.157990    0.654084    0.295530   -41.00000    0.02282    0.09953 =
         0.02700    0.01494    0.00224   -0.01558
PART 0
PART 1
AG10  3    0.232453    0.480722    0.316210    51.00000    0.07507    0.07328 =
         0.05600   -0.00077    0.03394   -0.00808
PART 0
C1    1    0.250000    0.750000    0.250000    10.50000    0.01373    0.00839 =
         0.01632    0.00731    0.00984    0.00123
C2    1    0.190785    0.584882    0.063560    11.00000    0.07429    0.12247 =
         0.04024   -0.01714    0.02014    0.04852
C3    1    0.163704    0.643327    0.021095    11.00000    0.13571    0.14679 =
         0.07024    0.00353    0.06240    0.01842
AFIX 137
H3A   2    0.131189    0.672140    0.024839    11.00000   -1.50000
H3B   2    0.151243    0.611008   -0.006109    11.00000   -1.50000
H3C   2    0.192343    0.682093    0.018935    11.00000   -1.50000
AFIX   0
C4    1    0.163528    0.497341    0.061886    11.00000    0.10435    0.12193 =
         0.10368   -0.03913    0.04352    0.02099
AFIX 137
H4A   2    0.180551    0.470312    0.090477    11.00000   -1.50000
H4B   2    0.170796    0.465802    0.038188    11.00000   -1.50000
H4C   2    0.122555    0.502331    0.055969    11.00000   -1.50000
AFIX   0
C5    1    0.259399    0.584190    0.074486    11.00000    0.10833    0.10260 =
         0.11430    0.00825    0.07479    0.03135
AFIX 137
H5A   2    0.276852    0.620942    0.099180    11.00000   -1.50000
H5B   2    0.268744    0.601517    0.048131    11.00000   -1.50000
H5C   2    0.273826    0.529695    0.082710    11.00000   -1.50000
AFIX   0
C6    1    0.484276    0.907853    0.281239    11.00000    0.04368    0.10058 =
         0.06847    0.00834    0.03112   -0.01477
C7    1    0.485340    0.985067    0.254210    11.00000    0.07709    0.12279 =
         0.11660    0.02030    0.04058   -0.02411
AFIX 137
H7A   2    0.469768    0.973262    0.222369    11.00000   -1.50000
H7B   2    0.524484    1.003950    0.261100    11.00000   -1.50000
H7C   2    0.462439    1.026805    0.262072    11.00000   -1.50000
AFIX   0
C8    1    0.500897    0.836385    0.254602    11.00000    0.06681    0.12619 =
         0.09931   -0.02222    0.04626    0.00664
AFIX   3
H8A   2    0.493357    0.784665    0.266362    11.00000   -1.50000
H8B   2    0.541117    0.839725    0.257092    11.00000   -1.50000
H8C   2    0.477777    0.841045    0.223282    11.00000   -1.50000
AFIX   0
C9    1    0.526346    0.899316    0.330649    11.00000    0.05158    0.13268 =
         0.08695    0.00882    0.01649   -0.02502
AFIX 137
H9A   2    0.519227    0.942782    0.349018    11.00000   -1.50000
H9B   2    0.565574    0.902492    0.330438    11.00000   -1.50000
H9C   2    0.520158    0.847414    0.342934    11.00000   -1.50000
AFIX   0
C10   1    0.291865    0.396998    0.230038    11.00000    0.06455    0.03600 =
         0.04986   -0.00158    0.02020    0.01708
C11   1    0.333126    0.424750    0.202512    11.00000    0.11858    0.05149 =
         0.14347    0.00256    0.08343    0.02710
AFIX 137
H11A  2    0.310664    0.433985    0.171383    11.00000   -1.50000
H11B  2    0.361205    0.382617    0.204115    11.00000   -1.50000
H11C  2    0.352576    0.474510    0.215313    11.00000   -1.50000
AFIX   0
C12   1    0.247119    0.348026    0.205745    11.00000    0.04623    0.10335 =
         0.12052   -0.05520    0.02402    0.00111
AFIX 137
H12A  2    0.242520    0.303464    0.224487    11.00000   -1.50000
H12B  2    0.255354    0.326646    0.179683    11.00000   -1.50000
H12C  2    0.212104    0.379626    0.196028    11.00000   -1.50000
AFIX   0
C13   1    0.328637    0.354561    0.272003    11.00000    0.11165    0.05413 =
         0.07640   -0.00446    0.01138    0.00244
AFIX 137
H13A  2    0.368698    0.361246    0.274654    11.00000   -1.50000
H13B  2    0.319224    0.297232    0.270187    11.00000   -1.50000
H13C  2    0.321575    0.377983    0.298084    11.00000   -1.50000
AFIX   0
C14   1    0.475838    0.582385    0.366600    11.00000    0.01953    0.04858 =
         0.06256   -0.01022    0.00234    0.00306
C15   1    0.462876    0.492762    0.350542    11.00000    0.04259    0.06772 =
         0.12168   -0.02286    0.03595    0.02252
AFIX 137
H15A  2    0.432783    0.471372    0.361118    11.00000   -1.50000
H15B  2    0.497200    0.460271    0.362537    11.00000   -1.50000
H15C  2    0.450586    0.490926    0.317988    11.00000   -1.50000
AFIX   0
C16   1    0.506998    0.589018    0.417807    11.00000    0.03154    0.08462 =
         0.07079   -0.01782   -0.01222    0.01543
AFIX 137
H16A  2    0.502645    0.643584    0.427852    11.00000   -1.50000
H16B  2    0.547350    0.577143    0.424064    11.00000   -1.50000
H16C  2    0.490502    0.550480    0.433554    11.00000   -1.50000
AFIX   0
C17   1    0.513130    0.620407    0.340778    11.00000    0.03817    0.10971 =
         0.08422   -0.00331    0.03323    0.01242
AFIX 137
H17A  2    0.488733    0.641244    0.312212    11.00000   -1.50000
H17B  2    0.538610    0.579501    0.335550    11.00000   -1.50000
H17C  2    0.535552    0.664441    0.358296    11.00000   -1.50000
AFIX   0
C18   1    0.191761    0.589438    0.406384    11.00000    0.02920    0.10172 =
         0.03189    0.01405    0.01037   -0.01407
C19   1    0.127155    0.573320    0.381238    11.00000    0.05389    0.09965 =
         0.07130   -0.00359    0.04334   -0.03472
AFIX 137
H19A  2    0.103991    0.606288    0.394376    11.00000   -1.50000
H19B  2    0.118721    0.516402    0.383914    11.00000   -1.50000
H19C  2    0.118535    0.587236    0.349769    11.00000   -1.50000
AFIX   0
C20   1    0.200998    0.658356    0.436084    11.00000    0.07403    0.12843 =
         0.05053   -0.02766    0.04614   -0.03832
AFIX 137
H20A  2    0.241777    0.666550    0.450225    11.00000   -1.50000
H20B  2    0.183069    0.648546    0.458988    11.00000   -1.50000
H20C  2    0.184366    0.706367    0.419031    11.00000   -1.50000
AFIX   0
C21   1    0.221756    0.517661    0.436614    11.00000    0.10171    0.12505 =
         0.07986    0.03358    0.04477    0.00218
AFIX   3
H21A  2    0.224746    0.471451    0.418394    11.00000   -1.50000
H21B  2    0.200826    0.502061    0.456804    11.00000   -1.50000
H21C  2    0.259796    0.535871    0.454004    11.00000   -1.50000
AFIX   0
C22   1    0.372222    0.389930    0.429745    11.00000    0.08773    0.06803 =
         0.05319    0.00096    0.00774   -0.01313
C23   1    0.420233    0.425552    0.463101    11.00000    0.12247    0.12912 =
         0.08108   -0.00222   -0.00546   -0.03110
AFIX 137
H23A  2    0.441197    0.459709    0.448592    11.00000   -1.50000
H23B  2    0.445200    0.382969    0.479823    11.00000   -1.50000
H23C  2    0.406809    0.458097    0.483472    11.00000   -1.50000
AFIX   0
C24   1    0.400425    0.252687    0.463112    11.00000    0.23411    0.11045 =
         0.17130    0.10503    0.03561    0.05473
AFIX   3
H24A  2    0.440775    0.265827    0.470702    11.00000   -1.50000
H24B  2    0.393915    0.197887    0.451282    11.00000   -1.50000
H24C  2    0.388875    0.256467    0.489842    11.00000   -1.50000
AFIX   0
C25   1    0.322837    0.272254    0.390529    11.00000    0.16491    0.14223 =
         0.13802   -0.02483    0.01992   -0.01886
AFIX   3
H25A  2    0.286697    0.272084    0.396689    11.00000   -1.50000
H25B  2    0.333537    0.217024    0.386139    11.00000   -1.50000
H25C  2    0.318947    0.303664    0.363609    11.00000   -1.50000
AFIX   0
C26   1    0.057677    0.377165    0.144048    11.00000    0.14280    0.14887 =
         0.16611   -0.01213    0.04329   -0.00923
C27   1    0.057542    0.446518    0.114827    11.00000    0.11925    0.09772 =
         0.11078   -0.00546    0.02772   -0.03242
AFIX  23
H27A  2    0.017333    0.455778    0.097302    11.00000   -1.20000
H27B  2    0.076391    0.427617    0.093473    11.00000   -1.20000
AFIX   0
C28   1   -0.036393    0.347354    0.069129    11.00000    0.13359    0.15255 =
         0.19807    0.00370    0.02296   -0.00317
AFIX 137
H28A  2   -0.071857    0.362889    0.074130    11.00000   -1.50000
H28B  2   -0.042898    0.299648    0.050067    11.00000   -1.50000
H28C  2   -0.023121    0.391601    0.054620    11.00000   -1.50000
AFIX   0
C29   1    0.004099    0.244410    0.132257    11.00000    0.13311    0.14003 =
         0.20938   -0.01070    0.06975   -0.05729
AFIX 137
H29A  2    0.037979    0.213255    0.133510    11.00000   -1.50000
H29B  2   -0.029590    0.217134    0.112829    11.00000   -1.50000
H29C  2    0.001099    0.249142    0.162213    11.00000   -1.50000
AFIX   0
N1    4    0.512478    0.866200    0.447342    11.00000    0.13122    0.15318 =
         0.15109    0.03119    0.02403   -0.03802
N2    4    0.413672    0.646588    0.495647    11.00000    0.04391    0.09441 =
         0.03544    0.00366    0.01507    0.01947
N3    4    0.368280    0.671271    0.197251    11.00000    0.07301    0.08042 =
         0.09849    0.01915    0.04276    0.00893
N4    4    0.148875    0.344323    0.306550    11.00000    0.06550    0.05132 =
         0.08311   -0.00874    0.03922    0.00228
N5    4    0.368182    0.309773    0.430076    11.00000    0.08033    0.09369 =
         0.08346   -0.00624   -0.02445    0.01298
N6    4    0.008495    0.328462    0.113818    11.00000    0.12934    0.13704 =
         0.17623   -0.01380    0.04457   -0.02544
O1    5    0.245407    0.809482    0.224590    10.50000    0.06823    0.07345 =
         0.08060    0.02096    0.03836    0.02075
O2    5    0.218993    0.691664    0.237815    10.50000    0.06558    0.07393 =
         0.08574   -0.02537    0.03444   -0.01216
O3    5    0.286316    0.752148    0.287192    10.50000    0.03891    0.08864 =
         0.02911    0.00052    0.01771    0.01190
O4    5    0.329118    0.687565    0.214046    11.00000    0.09631    0.11804 =
         0.12462    0.00640    0.07722    0.03024
O5    5    0.380439    0.719665    0.169866    11.00000    0.15038    0.17922 =
         0.09778    0.02659    0.05499   -0.03718
O6    5    0.404537    0.622391    0.221972    11.00000    0.12702    0.13068 =
         0.17859    0.03811    0.03637    0.02167
O7    5    0.472820    0.880628    0.464708    11.00000    0.17583    0.17296 =
         0.19403    0.02151    0.03684   -0.04348
O8    5    0.511215    0.798785    0.426730    11.00000    0.11978    0.14155 =
         0.13812    0.02720    0.02972   -0.03897
O9    5    0.560367    0.903587    0.463149    11.00000    0.15071    0.17724 =
         0.16440   -0.01674   -0.01132   -0.05362
O10   5    0.444636    0.700772    0.487059    11.00000    0.06589    0.09343 =
         0.04780    0.01246    0.01521   -0.00261
O11   5    0.430712    0.612221    0.531425    11.00000    0.08561    0.12851 =
         0.05008    0.02084    0.02696    0.02190
O12   5    0.363219    0.630357    0.468785    11.00000    0.05608    0.16138 =
         0.05296   -0.03648    0.01474   -0.01988
O13   5    0.129306    0.403618    0.289311    11.00000    0.07877    0.10868 =
         0.15829    0.03109    0.02772    0.00305
O14   5    0.208300    0.350176    0.334036    11.00000    0.09847    0.12575 =
         0.13978    0.01380    0.01182   -0.04340
O15   5    0.122631    0.279929    0.306355    11.00000    0.11488    0.07143 =
         0.15815   -0.01295    0.05253   -0.00187
O16   5    0.342502    0.431232    0.398390    11.00000    0.08772    0.05440 =
         0.06758    0.01448    0.00765    0.00254
O17   5    0.097317    0.373183    0.173539    11.00000    0.12967    0.14517 =
         0.14392   -0.02917    0.03118    0.00532
S1    6    0.410351    0.893314    0.284140    11.00000    0.02327    0.07992 =
         0.04000    0.00889    0.01480   -0.00377
S2    6    0.405399    0.637166    0.355241    11.00000    0.02107    0.04489 =
         0.04765   -0.00363    0.00986    0.00497
S3    6    0.227797    0.604158    0.362567    11.00000    0.02065    0.08056 =
         0.02836    0.00565    0.01081   -0.00445
S4    6    0.260781    0.492178    0.245901    11.00000    0.05537    0.03642 =
         0.03949   -0.00109    0.02372    0.00249
S5    6    0.173503    0.640613    0.110870    11.00000    0.04775    0.06359 =
         0.02748    0.00023    0.01544    0.01536
HKLF 4

REM  HY in I2/a #15
REM R1 =  0.1013 for    7591 Fo > 4sig(Fo)  and  0.1067 for all    8662 data
REM    657 parameters refined using    180 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  2.842,  deepest hole -6.312,  1-sigma level  0.370
Q1    1   0.2477  0.5932  0.1801  11.00000  0.05    2.84
Q2    1   0.4040  0.7380  0.2980  11.00000  0.05    2.76
Q3    1   0.1708  0.4833  0.2690  11.00000  0.05    1.98
Q4    1   0.1372  0.5279  0.1772  11.00000  0.05    1.69
Q5    1   0.0393  0.3004  0.1865  11.00000  0.05    1.61
Q6    1   0.2286  0.4614  0.3127  11.00000  0.05    1.45
Q7    1   0.5213  0.9496  0.3226  11.00000  0.05    1.36
Q8    1   0.0331  0.3829  0.1187  11.00000  0.05    1.28
Q9    1   0.1571  0.3965  0.3334  11.00000  0.05    1.21
Q10   1   0.0474  0.3434  0.1557  11.00000  0.05    1.16
Q11   1   0.1921  0.3299  0.3149  11.00000  0.05    1.14
Q12   1   0.4803  0.8614  0.4270  11.00000  0.05    1.14
Q13   1   0.2404  0.6735  0.2535  11.00000  0.05    1.14
Q14   1   0.3564  0.6753  0.1560  11.00000  0.05    1.08
Q15   1   0.5797  0.8605  0.4328  11.00000  0.05    1.06
Q16   1  -0.0396  0.2752  0.1021  11.00000  0.05    1.06
Q17   1   0.1360  0.6015  0.0178  11.00000  0.05    1.06
Q18   1   0.0200  0.3267  0.1257  11.00000  0.05    1.05
Q19   1   0.1665  0.3421  0.2831  11.00000  0.05    1.04
Q20   1   0.3364  0.5422  0.3692  11.00000  0.05    1.01
Q21   1   0.2905  0.7937  0.2858  11.00000  0.05    0.99
Q22   1   0.0900  0.4152  0.1498  11.00000  0.05    0.97
Q23   1   0.3708  0.5948  0.1828  11.00000  0.05    0.96
Q24   1   0.2215  0.7920  0.2121  11.00000  0.05    0.94
Q25   1   0.1210  0.6235  0.3778  11.00000  0.05    0.93
Q26   1   0.5432  0.8557  0.4328  11.00000  0.05    0.92
Q27   1   0.1986  0.4829  0.4190  11.00000  0.05    0.91
Q28   1   0.1869  0.5082  0.0654  11.00000  0.05    0.90
Q29   1   0.2362  0.5893  0.0732  11.00000  0.05    0.90
Q30   1   0.4740  0.9159  0.4338  11.00000  0.05    0.90
Q31   1   0.2274  0.5829  0.3620  11.00000  0.05    0.85
Q32   1   0.1903  0.5668  0.4101  11.00000  0.05    0.84
Q33   1   0.1339  0.2845  0.3284  11.00000  0.05    0.83
Q34   1   0.4966  1.0000  0.2838  11.00000  0.05    0.83
Q35   1   0.2048  0.5980  0.0736  11.00000  0.05    0.82
Q36   1   0.0695  0.2003  0.1883  11.00000  0.05    0.81
Q37   1  -0.0503  0.3420  0.0972  11.00000  0.05    0.78
Q38   1   0.4900  0.6001  0.3088  11.00000  0.05    0.77
Q39   1   0.1723  0.6023  0.0582  11.00000  0.05    0.77
Q40   1   0.3969  0.7280  0.1942  11.00000  0.05    0.71
Q41   1   0.2838  0.4045  0.1788  11.00000  0.05    0.70
Q42   1   0.1379  0.4377  0.1773  11.00000  0.05    0.68
Q43   1   0.4068  0.4249  0.4827  11.00000  0.05    0.67
Q44   1   0.3076  0.2601  0.4053  11.00000  0.05    0.67
Q45   1   0.3267  0.6803  0.1945  11.00000  0.05    0.66
Q46   1   0.0956  0.4585  0.1841  11.00000  0.05    0.66
Q47   1   0.5265  0.6580  0.3934  11.00000  0.05    0.66
Q48   1   0.2310  0.4248  0.2571  11.00000  0.05    0.65
Q49   1   0.2399  0.5411  0.2852  11.00000  0.05    0.65
Q50   1   0.4998  0.3800  0.5160  11.00000  0.05    0.63
Q51   1   0.1872  0.6618  0.0255  11.00000  0.05    0.62
Q52   1   0.1885  0.6718  0.1198  11.00000  0.05    0.62
Q53   1   0.2223  0.4434  0.2093  11.00000  0.05    0.62
Q54   1   0.5492  0.7037  0.3775  11.00000  0.05    0.61
Q55   1   0.3585  0.8791  0.3458  11.00000  0.05    0.61
Q56   1   0.5247  0.6994  0.3627  11.00000  0.05    0.61
Q57   1   0.2228  0.4253  0.4168  11.00000  0.05    0.60
Q58   1   0.2286  0.4615  0.4679  11.00000  0.05    0.59
Q59   1   0.2980  0.4933  0.1712  11.00000  0.05    0.58
Q60   1   0.4376  0.6847  0.2923  11.00000  0.05    0.58
Q61   1   0.1438  0.6629  0.4151  11.00000  0.05    0.57
Q62   1   0.3492  0.3077  0.2584  11.00000  0.05    0.57
Q63   1   0.0029  0.4030  0.0643  11.00000  0.05    0.57
Q64   1   0.3980  0.9605  0.2884  11.00000  0.05    0.56
Q65   1   0.3434  0.3739  0.2688  11.00000  0.05    0.56
Q66   1   0.3566  0.9198  0.3723  11.00000  0.05    0.56
Q67   1   0.2225  0.4960  0.4746  11.00000  0.05    0.56
Q68   1   0.3423  0.2570  0.3864  11.00000  0.05    0.56
Q69   1   0.2010  0.4682  0.2193  11.00000  0.05    0.55
Q70   1   0.2590  0.4966  0.1844  11.00000  0.05    0.55
Q71   1   0.1128  0.5915 -0.0197  11.00000  0.05    0.55
Q72   1  -0.0444  0.1456  0.1076  11.00000  0.05    0.55
Q73   1   0.5398  0.9442  0.3946  11.00000  0.05    0.54
Q74   1   0.2442  0.7812  0.3132  11.00000  0.05    0.54
Q75   1   0.2760  0.2787  0.3153  11.00000  0.05    0.54
Q76   1   0.0080  0.5392  0.1044  11.00000  0.05    0.53
Q77   1   0.2769  0.3340  0.3981  11.00000  0.05    0.53
Q78   1   0.3371  0.2000  0.4117  11.00000  0.05    0.53
Q79   1   0.2782  0.5427  0.1141  11.00000  0.05    0.53
Q80   1   0.5017  0.6221  0.3539  11.00000  0.05    0.53
Q81   1   0.3317  0.3943  0.1989  11.00000  0.05    0.52
Q82   1   0.3421  0.7350  0.1811  11.00000  0.05    0.52
Q83   1   0.3527  0.3989  0.2458  11.00000  0.05    0.52
Q84   1   0.1186  0.5588  0.4005  11.00000  0.05    0.52
Q85   1   0.5291  0.8487  0.3127  11.00000  0.05    0.52
Q86   1  -0.0348  0.5349  0.0909  11.00000  0.05    0.51
Q87   1   0.4174  0.2668  0.4484  11.00000  0.05    0.51
Q88   1   0.3997  0.5290  0.3131  11.00000  0.05    0.50
Q89   1   0.2185  0.3341  0.2145  11.00000  0.05    0.50
Q90   1   0.1460  0.4169  0.2526  11.00000  0.05    0.50
Q91   1   0.3966  0.2957  0.2662  11.00000  0.05    0.49
Q92   1   0.4396  1.0707  0.2905  11.00000  0.05    0.49
Q93   1   0.2262  0.3099  0.2925  11.00000  0.05    0.49
Q94   1   0.3693  0.6350  0.3545  11.00000  0.05    0.49
Q95   1   0.2288  0.6505  0.4904  11.00000  0.05    0.49
Q96   1   0.2611  0.3407  0.3269  11.00000  0.05    0.49
Q97   1   0.4468  0.5945  0.5302  11.00000  0.05    0.49
Q98   1   0.0519  0.4734  0.1714  11.00000  0.05    0.48
Q99   1   0.1406  0.5349  0.0382  11.00000  0.05    0.48
Q100  1   0.1604  0.7282 -0.0156  11.00000  0.05    0.48
;
_shelx_res_checksum              9605
_shelx_hkl_file
;
   0   0  -8 63480.5 4001.43   2
   0   0 -10 189976. 11903.2   2
   0   0 -12 67133.0 4248.30   2
   0   0 -14 4645.55 357.833   2
   0   0 -16 6687.83 497.570   2
   0   0 -18 13122.6 910.490   2
   0   0  18 13029.5 839.857   4
   0   0  20 16184.1 1063.15   4
   0   0 -20 18360.6 1156.88   2
   0   0  22 26851.6 1712.84   4
   0   0 -22 27272.9 1807.88   2
   0   0  24 1441.12 135.210   4
   0   0 -24 1437.66 200.014   2
   0   0  26 15653.0 1018.77   4
   0   0 -26 15854.6 1123.79   2
   0   0  28 33167.4 2108.43   4
   0   0  30 17665.6 1138.88   4
   0   0  32 1528.97 136.332   4
   0   0  34 158.695 51.9553   4
   0   0  36 25.2143 28.7286   4
   0  -1  -1 16191.3 1018.88   2
   0   1  -3 12304.8 781.893   2
   0   1  -5 1693.51 131.741   2
   0   1  -7 472.429 70.7040   2
   0   1  -9 47089.2 2984.10   2
   0   1 -11 553.768 88.9104   2
   0  -1 -13 8997.58 655.303   2
   0   1 -13 9931.93 659.029   2
   0  -1 -15 1629.47 169.186   2
   0   1 -15 1340.17 161.859   2
   0   1 -17 11849.8 813.169   2
   0  -1 -17 11324.7 810.980   2
   0  -1 -19 15172.2 1049.53   2
   0   1  19 14466.1 970.610   4
   0   1 -19 16526.9 1058.36   2
   0  -1  19 15500.4 972.576   4
   0  -1 -21 2590.17 258.339   2
   0  -1  21 2339.61 178.722   4
   0   1  21 2150.23 174.915   4
   0   1 -21 2139.67 238.652   2
   0  -1 -23 583.465 135.046   2
   0   1 -23 829.667 143.141   2
   0  -1  23 623.959 90.8166   4
   0   1  23 610.189 88.6042   4
   0  -1 -25 976.376 170.733   2
   0   1  25 964.365 112.753   4
   0  -1  25 1103.69 116.422   4
   0   1 -25 926.204 168.162   2
   0   1 -27-20.9959 93.2850   2
   0  -1  27 108.101 77.5232   4
   0   1  27 65.4808 69.8619   4
   0  -1 -27 182.667 98.9579   2
   0  -1  29 375.302 87.0805   4
   0   1  29 320.274 81.9524   4
   0  -1  31 118.689 63.1026   9
   0   1  31 2.17033 64.7123   4
   0  -1  31 54.2026 65.2654   4
   0   1  33-15.6398 52.5174   4
   0  -1  33-11.0175 58.1496   4
   0   1  35 95.6870 38.6124   4
   0  -1  35 80.1356 42.0899   4
   0  -2   0 100.823 15.9439   1
   0  -2  -2 64779.2 4142.64   3
   0  -2  -2 70154.8 4153.93   2
   0   2  -4 29948.9 1826.93   2
   0  -2  -4 29754.4 1830.18   2
   0  -2  -4 27609.3 1821.99   3
   0  -2  -6 472.502 70.6494   2
   0   2  -6 511.874 63.1769   2
   0   2  -8 84.5526 47.5466   2
   0   2 -10 796.092 102.302   2
   0   2 -12 11396.5 775.583   2
   0   2 -14 7067.60 516.615   2
   0   2 -16 405.251 95.3361   2
   0   2 -18 27484.4 1651.58   2
   0  -2 -18 21254.0 1633.63   2
   0  -2  18 26001.7 1568.11   4
   0   2  18 23796.4 1565.05   4
   0   2 -20 132.360 82.8214   2
   0   2  20 50.0868 52.1474   4
   0  -2 -20 81.5583 84.6601   2
   0   2  22 6194.78 424.760   4
   0   2 -22 6683.88 520.051   2
   0  -2 -22 6136.69 515.363   2
   0   2  24 4438.38 324.570   4
   0  -2 -24 5028.75 425.180   2
   0   2 -24 4867.01 424.178   2
   0   2  26 135.617 72.7698   4
   0   2 -26 52.4002 94.3642   2
   0  -2 -26 166.680 100.794   2
   0   2  28 10269.6 680.017   4
   0  -2  30 364.502 74.8872   9
   0   2  30 386.452 79.3633   4
   0  -2  30 464.847 91.0561   4
   0  -2  32 129.861 63.2679   9
   0   2  32 21.0418 55.4083   4
   0  -2  32 16.5823 69.3033   4
   0   2  34 173.641 45.7533   4
   0  -2  34 134.308 51.1784   4
   0  -2  36-7.70122 30.7833   4
   0  -3   1 646.782 54.5685   1
   0  -3  -1 566.482 46.4094   3
   0  -3  -1 683.955 66.5544   2
   0  -3  -3 3431.87 223.053   3
   0  -3  -3 3288.03 239.930   2
   0  -3  -5 12812.0 833.476   2
   0  -3  -7 217.522 57.7605   2
   0   3  -7 165.033 46.7801   2
   0  -3  -9 19956.6 1280.83   2
   0   3  -9 19333.7 1271.74   2
   0  -3 -11 66028.4 4233.66   2
   0   3 -11 67276.1 4223.43   2
   0   3 -13 24380.2 1595.97   2
   0   3 -15 5161.71 405.640   2
   0  -3  17 16069.0 1037.01   4
   0   3 -17 16834.8 1114.44   2
   0   3 -19 6240.64 461.887   2
   0  -3  19 5446.25 374.726   4
   0   3  19 5395.75 374.691   4
   0   3  21 1559.97 143.738   4
   0  -3  21 1873.69 147.696   4
   0   3 -21 1797.89 217.147   2
   0   3  23 3013.56 226.192   4
   0  -3 -23 2860.60 307.468   2
   0   3 -23 3119.87 313.295   2
   0  -3  23 2954.09 225.742   4
   0   3  25 76.6752 67.3781   4
   0  -3 -25 103.522 95.1583   2
   0  -3  25 118.834 72.9063   4
   0  -3  27 2913.93 218.513   4
   0   3  27 2553.59 211.831   4
   0  -3  29 3007.93 225.005   4
   0  -3  29 2501.70 214.244   9
   0   3  29 2989.29 218.918   4
   0   3  31-18.5773 56.6120   4
   0  -3  31 68.2725 67.2011   9
   0  -3  33 94.5053 59.3484   9
   0   3  33 73.3914 46.4804   4
   0  -4   0 4514.36 294.752   1
   0  -4   2 308.246 43.1980   1
   0  -4  -2 335.891 34.3754   3
   0  -4  -4 27559.9 1769.65   3
   0  -4  -4 29644.7 1793.65   2
   0  -4  -6 195.472 52.3452   2
   0  -4  -8 8485.02 583.516   2
   0  -4 -10 204.623 81.4218   2
   0   4 -12 66743.1 4228.74   2
   0  -4 -12 66431.2 4241.95   2
   0   4 -14 32753.9 2191.56   2
   0  -4 -14 34996.5 2211.77   2
   0   4 -16 44439.2 2827.52   2
   0  -4 -16 42828.8 2838.74   2
   0  -4  18 50930.6 3212.10   4
   0   4 -18 54201.3 3309.83   2
   0  -4 -18 44040.0 3292.65   2
   0   4  18 52422.5 3218.18   4
   0   4 -20 1056.94 163.541   2
   0  -4  20 898.528 94.2972   4
   0   4  20 764.202 97.5189   4
   0  -4  22 24526.8 1619.96   4
   0   4  22 26507.3 1627.17   4
   0  -4  24 112.860 67.6308   4
   0   4  24 115.164 70.9468   4
   0   4  26 296.346 74.9254   4
   0  -4  26 334.072 82.5983   4
   0   4  28 7541.16 506.681   4
   0  -4  28 7342.67 503.601   9
   0  -4  28 7550.99 506.255   4
   0  -4  30 863.668 109.914   9
   0   4  30 1116.67 107.786   4
   0  -4  30 958.773 107.418   4
   0  -4  32 3224.59 233.736   4
   0  -4  32 3189.59 237.984   9
   0  -4  34 43.9326 43.5988   4
   0  -4  34 45.0502 45.4173   9
   0  -5  -1 1161.21 91.2750   3
   0  -5  -1 1213.37 117.162   2
   0  -5  -3 575.945 50.1734   3
   0  -5   3 555.437 61.7630   1
   0  -5  -3 704.817 82.0456   2
   0  -5  -5 4367.32 314.624   2
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   4   1  -7 183347. 11194.1   2
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   4   4  22 18408.0 1053.49   4
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   4  -4  26 191.767 76.6335   4
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   8   3   5 33741.0 2317.33   1
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   8   3   7 1724.40 228.663   1
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   8   3  11 386.194 184.928   1
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   8  -3  13 1035.10 129.155   9
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   8   3  13 1414.45 191.440   4
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   9   3  -8 124562. 7946.89   3
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   9  -3  -6 58062.8 3926.32   3
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   9   3   2 28806.7 1934.06   3
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   9   3   6 6961.41 573.451   1
   9  -3   6 8148.27 587.449   1
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   9  -3  12 4805.44 438.744   1
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   0   0   0    0.00    0.00   0

TITL HY in I2/a
REM I2/a (#15 in standard setting)
CELL 1.54184  24.382912  16.307233  31.082897  90.0000 108.5528  90.0000
ZERR   51.00   0.000246   0.000139   0.000285   0.0000   0.0011   0.0000
LATT  2
SYMM -x+1/2, y,-z
SFAC C H N O
UNIT 561.00 510.00 51.00 51.00
TREF
HKLF 4
END
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   -7    4   35      1.24      0.00
   -5    4   35     -0.19      0.00
   -3    4   35     -1.19      0.00
  -14    5   35      0.09      0.00
  -12    5   35      0.10      0.00
  -10    5   35      0.41      0.00
   -8    5   35     -1.61      0.00
   -6    5   35     -0.26      0.00
   -4    5   35      0.57      0.00
  -11    6   35      0.22      0.00
   -9    6   35      0.51      0.00
   -7    6   35     -0.15      0.00
  -14    0   36     -1.09      0.00
  -12    0   36      0.47      0.00
  -10    0   36     -0.82      0.00
   -8    0   36      2.31      0.00
   -6    0   36     -1.62      0.00
   -4    0   36      0.39      0.00
  -15    1   36     -0.36      0.00
  -13    1   36     -0.16      0.00
  -11    1   36     -0.48      0.00
   -9    1   36      1.47      0.00
   -7    1   36     -1.97      0.00
   -5    1   36      0.04      0.00
   -3    1   36      1.52      0.00
  -14    2   36     -1.15      0.00
  -12    2   36     -0.04      0.00
  -10    2   36      0.33      0.00
   -8    2   36     -0.31      0.00
   -6    2   36      0.61      0.00
   -4    2   36      1.35      0.00
  -13    3   36      0.09      0.00
  -11    3   36     -0.52      0.00
   -9    3   36     -0.01      0.00
   -7    3   36     -0.30      0.00
   -5    3   36     -0.20      0.00
  -12    4   36     -1.03      0.00
  -10    4   36      0.01      0.00
   -8    4   36      1.47      0.00
   -6    4   36      0.11      0.00
  -10    1   37     -0.88      0.00
   -8    1   37     -0.14      0.00
    2    6    0    -10.35      0.00
   23   11    0     -1.61      0.00
   22   12    0     -0.10      0.00
   16   16    0      0.13      0.00
    0   18    0     -0.40      0.00
    7   19    0      0.88      0.00
  -28    1    1      0.37      0.00
  -26    7    1      0.68      0.00
   25    8    1     -0.38      0.00
   23   10    1      3.00      0.00
   19   14    1      0.07      0.00
  -18   15    1     -0.05      0.00
  -14   17    1     -0.44      0.00
  -11   18    1      1.63      0.00
   -1   18    1      2.76      0.00
    6   19    1      1.33      0.00
    0    0    2    300.68      0.00
  -28    2    2      0.94      0.00
    6    8    2      5.83      0.00
  -25    9    2     -2.43      0.00
  -24   10    2     -2.65      0.00
  -21   13    2      0.79      0.00
   13   17    2      1.03      0.00
    0   18    2     -0.56      0.00
   10   18    2      0.33      0.00
   -7   19    2      0.29      0.00
  -28    3    3     -1.42      0.00
    2    3    3      3.00      0.00
   26    5    3     -2.49      0.00
  -27    6    3     -0.74      0.00
   23   10    3      2.82      0.00
   22   11    3     -0.11      0.00
   21   12    3     -0.81      0.00
   15   16    3     -0.33      0.00
   -1   18    3      1.77      0.00
    0    0    4     17.02      0.00
   25    3    4     -2.79      0.00
  -28    4    4     -0.71      0.00
   26    4    4      2.11      0.00
  -27    5    4      1.11      0.00
  -26    8    4      3.24      0.00
   24    8    4      2.85      0.00
   22   10    4      0.07      0.00
  -20   14    4      1.30      0.00
   18   14    4     -2.06      0.00
   -7   19    4      1.23      0.00
    5   19    4     -0.59      0.00
   26    3    5      2.04      0.00
  -24   11    5      0.28      0.00
   16   15    5     -1.70      0.00
   12   17    5     -0.05      0.00
    9   18    5     -1.07      0.00
    4   19    5     -0.55      0.00
    0    0    6    -90.92      0.00
   25    3    6      0.00      0.00
    2    4    6     -5.06      0.00
  -27    5    6      0.83      0.00
   25    5    6      0.79      0.00
  -27    7    6     -0.29      0.00
   22   10    6     -1.42      0.00
   21   11    6     -1.19      0.00
   20   12    6     -1.67      0.00
  -20   14    6      1.57      0.00
   14   16    6      0.80      0.00
    3   19    6      0.09      0.00
   24    3    7     -1.90      0.00
  -28    5    7     -0.96      0.00
  -26    5    7     -2.60      0.00
   23    8    7     -0.01      0.00
   22    9    7      1.46      0.00
  -25   10    7     -0.41      0.00
   21   10    7      0.10      0.00
  -24   11    7     -1.26      0.00
  -23   12    7     -0.48      0.00
   17   14    7      1.04      0.00
  -17   16    7     -0.48      0.00
  -11   18    7      0.36      0.00
   -6   19    7      0.08      0.00
    2   19    7      0.06      0.00
  -29    1    8      0.56      0.00
   25    1    8      3.01      0.00
    2    4    8     14.55      0.00
  -27    5    8     -1.26      0.00
  -25    5    8      0.69      0.00
    3    5    8    -12.15      0.00
   -5   19    8     -0.05      0.00
    1   19    8      0.08      0.00
  -29    2    9      0.32      0.00
  -28    5    9      0.51      0.00
  -26    5    9     -3.85      0.00
  -24    5    9      0.81      0.00
    2    5    9     -4.92      0.00
  -26    9    9      2.04      0.00
  -25   10    9      0.48      0.00
  -23   12    9     -0.30      0.00
  -22   13    9      0.40      0.00
  -14   17    9      1.05      0.00
  -11   18    9      0.77      0.00
   -4   19    9     -0.19      0.00
   -2   19    9      0.82      0.00
   24    2   10      1.42      0.00
  -27    5   10     -2.21      0.00
  -25    5   10     -1.07      0.00
    3    5   10    -26.89      0.00
   21    9   10      0.69      0.00
   20   10   10      1.59      0.00
   18   12   10      0.94      0.00
    9   17   10     -1.15      0.00
  -10   18   10      1.26      0.00
  -29    2   11     -3.10      0.00
   23    4   11     -2.04      0.00
  -28    5   11      2.43      0.00
  -26    5   11     -4.14      0.00
  -24    5   11     -3.00      0.00
    2    5   11     -3.66      0.00
  -26    9   11     -0.07      0.00
   20    9   11      0.04      0.00
  -25   10   11      0.87      0.00
   19   10   11      0.02      0.00
  -23   12   11      0.51      0.00
   11   16   11      1.56      0.00
  -14   17   11      0.48      0.00
    8   17   11      1.83      0.00
   -2    0   12     13.28      0.00
  -29    3   12     -0.85      0.00
   23    3   12      1.86      0.00
  -27    5   12      0.05      0.00
  -25    5   12     -0.10      0.00
  -20   14   12     -0.06      0.00
   14   14   12      1.45      0.00
  -16   16   12      0.29      0.00
   10   16   12      0.77      0.00
  -29    2   13     -4.48      0.00
  -28    5   13      4.63      0.00
  -26    5   13     -0.39      0.00
    2    5   13     -3.04      0.00
  -26    9   13     -1.84      0.00
  -25   10   13      1.80      0.00
  -24   11   13     -1.71      0.00
  -23   12   13      2.80      0.00
  -18   15   13     -0.99      0.00
    1   18   13     -0.33      0.00
   -2    0   14     -6.97      0.00
   22    2   14     -1.35      0.00
  -27    5   14      1.13      0.00
  -25    5   14      0.33      0.00
    2    6   14     -6.47      0.00
   18   10   14     -0.24      0.00
   17   11   14      1.47      0.00
   11   15   14     -0.10      0.00
   -6   18   14     -0.87      0.00
    0   18   14      0.52      0.00
  -29    2   15     -4.21      0.00
   21    4   15      1.99      0.00
  -28    5   15      3.49      0.00
  -26    5   15      5.87      0.00
  -24    5   15     -4.61      0.00
   19    8   15     -2.55      0.00
   18    9   15     -1.90      0.00
   17   10   15     -1.94      0.00
   15   12   15      1.24      0.00
   10   15   15      0.34      0.00
  -15   16   15      0.15      0.00
  -12   17   15      1.33      0.00
    4   17   15      2.06      0.00
   -2    0   16     -8.65      0.00
  -29    1   16     -2.26      0.00
   21    1   16      3.24      0.00
   20    4   16      0.37      0.00
  -25    5   16     -0.16      0.00
  -27    7   16     -3.66      0.00
   19    7   16      2.53      0.00
  -21   13   16     -0.24      0.00
   13   13   16     -1.72      0.00
  -17   15   16     -0.18      0.00
    9   15   16     -0.02      0.00
  -11   17   16     -0.23      0.00
    3   17   16      0.24      0.00
   20    3   17     -1.22      0.00
   19    4   17     -2.24      0.00
  -28    5   17     -0.52      0.00
  -26    5   17      6.18      0.00
  -24    5   17      2.30      0.00
   19    6   17      0.36      0.00
   12   13   17      1.25      0.00
  -19   14   17      1.65      0.00
  -16   15   17     -0.48      0.00
    8   15   17      0.31      0.00
  -10   17   17     -0.52      0.00
   -2    0   18     -9.63      0.00
  -28    4   18     -2.30      0.00
   18    4   18     -1.82      0.00
  -25    5   18      3.66      0.00
  -26    8   18      2.74      0.00
  -25    9   18     -0.05      0.00
  -23   11   18      1.25      0.00
  -16   14   18     -2.04      0.00
    7   15   18      0.17      0.00
    4   16   18      1.46      0.00
   -7   17   18      0.55      0.00
   -5   17   18      0.42      0.00
   -3   17   18     -0.57      0.00
   -1   17   18     -0.25      0.00
   19    2   19      2.95      0.00
   17    4   19      2.38      0.00
   18    5   19     -0.02      0.00
  -27    6   19      2.71      0.00
  -20   13   19      0.82      0.00
    6   15   19     -0.73      0.00
   -7   16   19      2.30      0.00
    3   16   19     -2.35      0.00
  -28    0   20      2.32      0.00
  -25    5   20      4.28      0.00
  -26    6   20      1.40      0.00
  -16   14   20     -3.00      0.00
  -15   15   20      0.59      0.00
    5   15   20     -0.39      0.00
   -8   16   20     -0.70      0.00
  -28    1   21      0.68      0.00
   17    4   21      0.32      0.00
  -26    7   21     -1.13      0.00
  -25    8   21      1.10      0.00
  -22   11   21     -0.56      0.00
  -15   12   21     -2.17      0.00
  -16   13   21     -3.05      0.00
  -14   15   21     -1.57      0.00
   -9   16   21     -1.26      0.00
   -7   16   21      2.17      0.00
   -3   16   21     -1.88      0.00
  -28    0   22     -1.66      0.00
   16    4   22      0.42      0.00
  -26    6   22      1.65      0.00
   13    9   22      0.72      0.00
   12   10   22      0.92      0.00
  -20   12   22      0.63      0.00
  -16   12   22      1.44      0.00
  -17   13   22      2.84      0.00
    7   13   22     -2.07      0.00
  -16   14   22     -1.26      0.00
    1   15   22      1.70      0.00
   16    1   23      1.81      0.00
   15    4   23      0.17      0.00
   13    8   23      1.16      0.00
   12    9   23     -0.11      0.00
   11   10   23      0.72      0.00
    6   13   23     -0.20      0.00
  -15   14   23      0.68      0.00
    3   14   23     -2.69      0.00
  -10   15   23      0.36      0.00
  -27    1   24      1.19      0.00
   14    4   24     -1.95      0.00
  -24    8   24      1.44      0.00
   12    8   24     -0.98      0.00
  -23    9   24     -0.19      0.00
   11    9   24     -1.22      0.00
   -7   15   24      2.83      0.00
   -5   15   24     -1.12      0.00
   14    3   25      0.00      0.00
   13    4   25     -0.23      0.00
  -25    6   25      1.20      0.00
   11    8   25     -1.09      0.00
   10    9   25      0.63      0.00
  -21   10   25     -1.41      0.00
  -11   14   25     -0.89      0.00
   -1   14   25      1.50      0.00
  -26    0   26     -0.30      0.00
  -26    2   26     -1.82      0.00
   13    3   26      0.08      0.00
  -25    5   26     -2.40      0.00
   10    8   26      0.77      0.00
  -19   11   26      1.09      0.00
    4   12   26     -1.53      0.00
    1   13   26     -1.16      0.00
   -8   14   26     -0.82      0.00
   -6   14   26     -0.05      0.00
   -4   14   26      0.19      0.00
   10    3   27      1.08      0.00
   12    3   27     -0.25      0.00
  -25    4   27      0.30      0.00
  -18    5   27      1.53      0.00
  -18   11   27      0.36      0.00
  -12   13   27      1.12      0.00
   -2   13   27     -0.95      0.00
    9    3   28      1.22      0.00
   -1    9   28     -1.15      0.00
  -14   12   28      0.03      0.00
    0   12   28      0.42      0.00
   -7   13   28      1.03      0.00
   10    1   29      0.75      0.00
  -24    3   29      0.85      0.00
    8    3   29     -1.62      0.00
    3   10   29      0.39      0.00
  -11   12   29      0.32      0.00
   -3   12   29      1.43      0.00
  -24    0   30     -0.53      0.00
    9    1   30      0.08      0.00
    7    3   30     -1.74      0.00
    8    4   30      1.20      0.00
    3    9   30      2.03      0.00
  -16   10   30     -0.45      0.00
  -13   11   30      1.87      0.00
  -23    2   31     -0.19      0.00
    6    3   31      1.26      0.00
    6    5   31      1.05      0.00
    5    6   31      0.82      0.00
    4    7   31      2.24      0.00
  -16    9   31     -2.55      0.00
  -22    0   32     -2.66      0.00
    6    0   32     -0.01      0.00
  -22    2   32     -0.86      0.00
    6    2   32      0.05      0.00
    5    3   32      1.99      0.00
  -13    9   32      0.31      0.00
  -10   10   32     -0.60      0.00
   -8   10   32      0.28      0.00
   -6   10   32     -0.18      0.00
  -21    2   33      0.15      0.00
    4    3   33     -0.62      0.00
    0    7   33      1.63      0.00
  -10    9   33     -0.40      0.00
   -8    9   33      0.32      0.00
   -6    9   33     -0.49      0.00
  -20    0   34     -4.34      0.00
    3    1   34      1.55      0.00
  -19    3   34      0.58      0.00
    1    3   34      1.44      0.00
  -18    4   34      1.24      0.00
  -17    5   34     -2.18      0.00
  -16    6   34      1.03      0.00
   -3    7   34     -0.11      0.00
  -10    8   34     -0.08      0.00
   -8    8   34      0.94      0.00
   -6    8   34     -0.64      0.00
  -18    1   35      1.79      0.00
    0    3   35     -1.42      0.00
   -1    4   35     -1.32      0.00
   -2    5   35      0.47      0.00
  -13    6   35      0.37      0.00
   -5    6   35     -0.66      0.00
  -16    0   36      1.92      0.00
   -2    0   36      1.04      0.00
  -16    2   36      1.23      0.00
   -2    2   36     -0.52      0.00
  -15    3   36     -1.02      0.00
   -3    3   36      0.47      0.00
  -14    4   36     -0.63      0.00
   -4    4   36      0.12      0.00
  -11    5   36      0.23      0.00
   -9    5   36     -0.21      0.00
   -7    5   36     -1.42      0.00
  -12    1   37      1.74      0.00
   -6    1   37      1.22      0.00
  -11    2   37     -1.51      0.00
   -9    2   37      1.07      0.00
   -7    2   37      0.60      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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  0.250  0.177  0.500       321       111 ' '
   2  0.750 -0.177  0.500       320       111 ' '
   3  0.250  0.323  0.000       320       111 ' '
   4  0.750  0.677  0.000       321       111 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    2    6    0    16.941
    0    0    2     2.999
    2    3    3    10.634
    0    0    4     6.007
    0    0    6     9.031
    2    4    6    15.510
    2    4    8    17.745
    3    5    8    20.532
    2    5    9    20.770
   -2    0   12    17.426
   -2    0   14    20.535
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.40588(9) 0.93171(13) 0.36254(6) 0.0990(6) Uani 1 1 d . . . . .
Ag2 Ag 0.40425(4) 0.76317(6) 0.31558(3) 0.0494(4) Uani 1 1 d . . . . .
Ag3 Ag 0.40750(5) 0.75531(6) 0.41238(3) 0.0521(4) Uani 1 1 d . . . . .
Ag4 Ag 0.33565(5) 0.57439(8) 0.38883(4) 0.0631(4) Uani 1 1 d . . . . .
Ag5 Ag 0.14548(9) 0.48180(13) 0.21775(8) 0.1110(7) Uani 1 1 d . . . . .
Ag6 Ag 0.22217(4) 0.57724(6) 0.18159(3) 0.0450(4) Uani 1 1 d . . . . .
Ag7 Ag 0.2116(14) 0.4701(10) 0.2989(10) 0.060(4) Uani 0.107(13) 1 d . U P A 2
Ag7A Ag 0.2714(3) 0.7333(6) 0.3701(3) 0.0536(12) Uani 0.64(5) 1 d . . P A 1
Ag7B Ag 0.2577(18) 0.7522(18) 0.3622(7) 0.066(6) Uani 0.36(5) 1 d . . P A 2
Ag8A Ag 0.3312(4) 0.5784(8) 0.2914(5) 0.045(2) Uani 0.44(6) 1 d . . P A 1
Ag8B Ag 0.3423(10) 0.5924(9) 0.2807(7) 0.064(4) Uani 0.56(6) 1 d . . P A 2
Ag9A Ag 0.1574(3) 0.6274(8) 0.2876(3) 0.0515(11) Uani 0.78(6) 1 d . . P A 1
Ag9B Ag 0.1580(8) 0.654(4) 0.2955(11) 0.051(7) Uani 0.22(6) 1 d . . P A 2
Ag10 Ag 0.23245(17) 0.4807(2) 0.31621(15) 0.0650(9) Uani 0.893(13) 1 d . U P A
1
C1 C 0.2500 0.7500 0.2500 0.012(2) Uani 1 2 d S U P . .
C2 C 0.1908(9) 0.5849(14) 0.0636(5) 0.079(6) Uani 1 1 d . . . . .
C3 C 0.1637(14) 0.6433(18) 0.0211(8) 0.111(8) Uani 1 1 d . U . . .
H3A H 0.1312 0.6721 0.0248 0.166 Uiso 1 1 calc R U . . .
H3B H 0.1512 0.6110 -0.0061 0.166 Uiso 1 1 calc R U . . .
H3C H 0.1923 0.6821 0.0189 0.166 Uiso 1 1 calc R U . . .
C4 C 0.1635(12) 0.4973(17) 0.0619(9) 0.108(8) Uani 1 1 d . U . . .
H4A H 0.1806 0.4703 0.0905 0.161 Uiso 1 1 calc R U . . .
H4B H 0.1708 0.4658 0.0382 0.161 Uiso 1 1 calc R U . . .
H4C H 0.1226 0.5023 0.0560 0.161 Uiso 1 1 calc R U . . .
C5 C 0.2594(11) 0.5842(15) 0.0745(9) 0.099(7) Uani 1 1 d . U . . .
H5A H 0.2769 0.6209 0.0992 0.149 Uiso 1 1 calc R U . . .
H5B H 0.2687 0.6015 0.0481 0.149 Uiso 1 1 calc R U . . .
H5C H 0.2738 0.5297 0.0827 0.149 Uiso 1 1 calc R U . . .
C6 C 0.4843(7) 0.9079(12) 0.2812(6) 0.068(4) Uani 1 1 d . U . . .
C7 C 0.4853(11) 0.9851(16) 0.2542(10) 0.103(6) Uani 1 1 d . U . . .
H7A H 0.4698 0.9733 0.2224 0.155 Uiso 1 1 calc R U . . .
H7B H 0.5245 1.0039 0.2611 0.155 Uiso 1 1 calc R U . . .
H7C H 0.4624 1.0268 0.2621 0.155 Uiso 1 1 calc R U . . .
C8 C 0.5009(10) 0.8364(16) 0.2546(8) 0.093(5) Uani 1 1 d . U . . .
H8A H 0.4934 0.7847 0.2664 0.139 Uiso 1 1 d R U . . .
H8B H 0.5411 0.8397 0.2571 0.139 Uiso 1 1 d R U . . .
H8C H 0.4778 0.8410 0.2233 0.139 Uiso 1 1 d R U . . .
C9 C 0.5263(9) 0.8993(17) 0.3306(8) 0.092(5) Uani 1 1 d . U . . .
H9A H 0.5192 0.9428 0.3490 0.138 Uiso 1 1 calc R U . . .
H9B H 0.5656 0.9025 0.3304 0.138 Uiso 1 1 calc R U . . .
H9C H 0.5202 0.8474 0.3429 0.138 Uiso 1 1 calc R U . . .
C10 C 0.2919(7) 0.3970(8) 0.2300(5) 0.050(3) Uani 1 1 d . . . . .
C11 C 0.3331(11) 0.4248(11) 0.2025(10) 0.095(7) Uani 1 1 d . . . . .
H11A H 0.3107 0.4340 0.1714 0.142 Uiso 1 1 calc R U . . .
H11B H 0.3612 0.3826 0.2041 0.142 Uiso 1 1 calc R U . . .
H11C H 0.3526 0.4745 0.2153 0.142 Uiso 1 1 calc R U . . .
C12 C 0.2471(8) 0.3480(14) 0.2057(9) 0.091(7) Uani 1 1 d . . . . .
H12A H 0.2425 0.3035 0.2245 0.136 Uiso 1 1 calc R U . . .
H12B H 0.2554 0.3266 0.1797 0.136 Uiso 1 1 calc R U . . .
H12C H 0.2121 0.3796 0.1960 0.136 Uiso 1 1 calc R U . . .
C13 C 0.3286(11) 0.3546(11) 0.2720(7) 0.085(6) Uani 1 1 d . . . . .
H13A H 0.3687 0.3612 0.2747 0.128 Uiso 1 1 calc R U . . .
H13B H 0.3192 0.2972 0.2702 0.128 Uiso 1 1 calc R U . . .
H13C H 0.3216 0.3780 0.2981 0.128 Uiso 1 1 calc R U . . .
C14 C 0.4758(5) 0.5824(8) 0.3666(5) 0.046(3) Uani 1 1 d . . . . .
C15 C 0.4629(7) 0.4928(10) 0.3505(8) 0.075(5) Uani 1 1 d . . . . .
H15A H 0.4328 0.4714 0.3611 0.113 Uiso 1 1 calc R U . . .
H15B H 0.4972 0.4603 0.3625 0.113 Uiso 1 1 calc R U . . .
H15C H 0.4506 0.4909 0.3180 0.113 Uiso 1 1 calc R U . . .
C16 C 0.5070(7) 0.5890(11) 0.4178(6) 0.069(5) Uani 1 1 d . . . . .
H16A H 0.5026 0.6436 0.4279 0.104 Uiso 1 1 calc R U . . .
H16B H 0.5473 0.5771 0.4241 0.104 Uiso 1 1 calc R U . . .
H16C H 0.4905 0.5505 0.4336 0.104 Uiso 1 1 calc R U . . .
C17 C 0.5131(7) 0.6204(13) 0.3408(7) 0.074(5) Uani 1 1 d . . . . .
H17A H 0.4887 0.6412 0.3122 0.111 Uiso 1 1 calc R U . . .
H17B H 0.5386 0.5795 0.3355 0.111 Uiso 1 1 calc R U . . .
H17C H 0.5356 0.6644 0.3583 0.111 Uiso 1 1 calc R U . . .
C18 C 0.1918(6) 0.5894(11) 0.4064(4) 0.054(4) Uani 1 1 d . . . . .
C19 C 0.1272(8) 0.5733(12) 0.3812(6) 0.069(4) Uani 1 1 d . U . . .
H19A H 0.1040 0.6063 0.3944 0.104 Uiso 1 1 calc R U . . .
H19B H 0.1187 0.5164 0.3839 0.104 Uiso 1 1 calc R U . . .
H19C H 0.1185 0.5872 0.3498 0.104 Uiso 1 1 calc R U . . .
C20 C 0.2010(9) 0.6584(14) 0.4361(6) 0.078(6) Uani 1 1 d . . . . .
H20A H 0.2418 0.6665 0.4502 0.117 Uiso 1 1 calc R U . . .
H20B H 0.1831 0.6485 0.4590 0.117 Uiso 1 1 calc R U . . .
H20C H 0.1844 0.7064 0.4190 0.117 Uiso 1 1 calc R U . . .
C21 C 0.2218(11) 0.5177(16) 0.4366(8) 0.098(7) Uani 1 1 d . U . . .
H21A H 0.2247 0.4715 0.4184 0.148 Uiso 1 1 d R U . . .
H21B H 0.2008 0.5021 0.4568 0.148 Uiso 1 1 d R U . . .
H21C H 0.2598 0.5359 0.4540 0.148 Uiso 1 1 d R U . . .
C22 C 0.3722(9) 0.3899(11) 0.4297(6) 0.073(5) Uani 1 1 d . . . . .
C23 C 0.4202(14) 0.4256(19) 0.4631(9) 0.120(10) Uani 1 1 d . . . . .
H23A H 0.4412 0.4597 0.4486 0.180 Uiso 1 1 calc R U . . .
H23B H 0.4452 0.3830 0.4798 0.180 Uiso 1 1 calc R U . . .
H23C H 0.4068 0.4581 0.4835 0.180 Uiso 1 1 calc R U . . .
C24 C 0.4004(19) 0.2527(18) 0.4631(12) 0.179(19) Uani 1 1 d . . . . .
H24A H 0.4408 0.2658 0.4707 0.268 Uiso 1 1 d R U . . .
H24B H 0.3939 0.1979 0.4513 0.268 Uiso 1 1 d R U . . .
H24C H 0.3889 0.2565 0.4898 0.268 Uiso 1 1 d R U . . .
C25 C 0.3228(19) 0.272(2) 0.3905(12) 0.155(13) Uani 1 1 d . U . . .
H25A H 0.2867 0.2721 0.3967 0.233 Uiso 1 1 d R U . . .
H25B H 0.3335 0.2170 0.3861 0.233 Uiso 1 1 d R U . . .
H25C H 0.3189 0.3037 0.3636 0.233 Uiso 1 1 d R U . . .
C26 C 0.0577(16) 0.3772(18) 0.1440(11) 0.154(8) Uani 1 1 d D U . . .
C27 C 0.0575(13) 0.4465(15) 0.1148(9) 0.111(7) Uani 1 1 d D U . . .
H27A H 0.0173 0.4558 0.0973 0.134 Uiso 1 1 calc R U . . .
H27B H 0.0764 0.4276 0.0935 0.134 Uiso 1 1 calc R U . . .
C28 C -0.0364(14) 0.347(2) 0.0691(12) 0.168(11) Uani 1 1 d D U . . .
H28A H -0.0719 0.3629 0.0741 0.253 Uiso 1 1 calc R U . . .
H28B H -0.0429 0.2996 0.0501 0.253 Uiso 1 1 calc R U . . .
H28C H -0.0231 0.3916 0.0546 0.253 Uiso 1 1 calc R U . . .
C29 C 0.0041(17) 0.2444(17) 0.1323(15) 0.157(10) Uani 1 1 d D U . . .
H29A H 0.0380 0.2133 0.1335 0.236 Uiso 1 1 calc R U . . .
H29B H -0.0296 0.2171 0.1128 0.236 Uiso 1 1 calc R U . . .
H29C H 0.0011 0.2491 0.1622 0.236 Uiso 1 1 calc R U . . .
N1 N 0.5125(9) 0.8662(14) 0.4473(9) 0.150(7) Uani 1 1 d D U . . .
N2 N 0.4137(6) 0.6466(9) 0.4956(4) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.3683(6) 0.6713(9) 0.1973(5) 0.080(4) Uani 1 1 d D U . . .
N4 N 0.1489(6) 0.3443(8) 0.3065(5) 0.063(3) Uani 1 1 d . . . . .
N5 N 0.3682(8) 0.3098(11) 0.4301(6) 0.098(6) Uani 1 1 d . . . . .
N6 N 0.0085(12) 0.3285(16) 0.1138(10) 0.148(7) Uani 1 1 d D U . . .
O1 O 0.2454(11) 0.8095(15) 0.2246(7) 0.071(6) Uani 0.5 1 d D U P . .
O2 O 0.2190(9) 0.6917(15) 0.2378(9) 0.073(6) Uani 0.5 1 d D U P . .
O3 O 0.2863(8) 0.7521(13) 0.2872(6) 0.051(5) Uani 0.5 1 d D U P . .
O4 O 0.3291(7) 0.6876(11) 0.2140(6) 0.103(5) Uani 1 1 d D . . . .
O5 O 0.3804(8) 0.7197(13) 0.1699(6) 0.139(8) Uani 1 1 d D . . . .
O6 O 0.4045(10) 0.6224(13) 0.2220(9) 0.148(7) Uani 1 1 d D U . . .
O7 O 0.4728(12) 0.8806(16) 0.4647(11) 0.186(9) Uani 1 1 d D U . . .
O8 O 0.5112(8) 0.7988(13) 0.4267(8) 0.136(6) Uani 1 1 d D U . . .
O9 O 0.5604(10) 0.9036(17) 0.4631(10) 0.179(9) Uani 1 1 d D U . . .
O10 O 0.4446(5) 0.7008(8) 0.4871(4) 0.070(3) Uani 1 1 d . . . . .
O11 O 0.4307(6) 0.6122(10) 0.5314(4) 0.087(4) Uani 1 1 d . . . . .
O12 O 0.3632(6) 0.6304(11) 0.4688(4) 0.091(4) Uani 1 1 d . . . . .
O13 O 0.1293(8) 0.4036(12) 0.2893(8) 0.118(6) Uani 1 1 d . . . . .
O14 O 0.2083(9) 0.3502(12) 0.3340(8) 0.127(7) Uani 1 1 d . . . . .
O15 O 0.1226(8) 0.2799(9) 0.3064(8) 0.113(5) Uani 1 1 d . . . . .
O16 O 0.3425(6) 0.4312(7) 0.3984(4) 0.074(3) Uani 1 1 d . . . . .
O17 O 0.0973(11) 0.3732(14) 0.1735(9) 0.142(7) Uani 1 1 d . U . . .
S1 S 0.41035(13) 0.8933(2) 0.28414(10) 0.0466(8) Uani 1 1 d . . . . .
S2 S 0.40540(12) 0.63717(17) 0.35524(11) 0.0381(7) Uani 1 1 d . . . . .
S3 S 0.22780(12) 0.6042(2) 0.36257(9) 0.0425(7) Uani 1 1 d . . . . .
S4 S 0.26078(15) 0.49218(17) 0.24590(10) 0.0417(7) Uani 1 1 d . . . . .
S5 S 0.17350(15) 0.6406(2) 0.11087(10) 0.0455(8) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0949(13) 0.1173(13) 0.0912(12) -0.0172(9) 0.0388(10) -0.0242(9)
Ag2 0.0390(7) 0.0635(7) 0.0459(7) 0.0034(4) 0.0137(5) -0.0017(4)
Ag3 0.0537(8) 0.0606(7) 0.0394(6) 0.0004(4) 0.0110(5) 0.0124(4)
Ag4 0.0314(7) 0.0896(9) 0.0654(8) 0.0209(5) 0.0111(6) 0.0036(5)
Ag5 0.0894(13) 0.1103(13) 0.1430(18) -0.0201(11) 0.0508(12) -0.0184(9)
Ag6 0.0419(7) 0.0552(6) 0.0345(6) -0.0007(4) 0.0074(5) 0.0039(4)
Ag7 0.088(8) 0.067(5) 0.042(7) -0.030(5) 0.043(6) -0.047(6)
Ag7A 0.054(2) 0.062(2) 0.0527(19) 0.0101(17) 0.0288(13) 0.0110(18)
Ag7B 0.102(12) 0.061(7) 0.046(5) -0.005(4) 0.041(6) -0.025(7)
Ag8A 0.033(2) 0.040(2) 0.060(3) -0.0076(19) 0.010(2) -0.0033(13)
Ag8B 0.055(5) 0.050(2) 0.067(4) -0.014(3) -0.012(4) 0.006(3)
Ag9A 0.0322(12) 0.085(3) 0.0342(16) 0.0049(18) 0.0060(10) -0.0047(13)
Ag9B 0.023(3) 0.100(17) 0.027(6) 0.015(8) 0.002(3) -0.016(6)
Ag10 0.0751(17) 0.0733(12) 0.0560(17) -0.0008(11) 0.0339(15) -0.0081(10)
C1 0.014(6) 0.008(4) 0.016(5) 0.007(4) 0.010(5) 0.001(4)
C2 0.074(12) 0.122(15) 0.040(8) -0.017(8) 0.020(8) 0.049(11)
C3 0.136(17) 0.147(16) 0.070(11) 0.004(11) 0.062(12) 0.018(13)
C4 0.104(14) 0.122(14) 0.104(14) -0.039(12) 0.044(11) 0.021(11)
C5 0.108(14) 0.103(12) 0.114(14) 0.008(10) 0.075(12) 0.031(10)
C6 0.044(6) 0.101(7) 0.068(7) 0.008(6) 0.031(5) -0.015(6)
C7 0.077(12) 0.123(14) 0.117(14) 0.020(12) 0.041(11) -0.024(11)
C8 0.067(11) 0.126(13) 0.099(12) -0.022(11) 0.046(10) 0.007(10)
C9 0.052(9) 0.133(12) 0.087(10) 0.009(10) 0.016(8) -0.025(9)
C10 0.065(9) 0.036(6) 0.050(7) -0.002(5) 0.020(7) 0.017(6)
C11 0.119(19) 0.051(9) 0.14(2) 0.003(10) 0.083(17) 0.027(10)
C12 0.046(10) 0.103(14) 0.121(17) -0.055(13) 0.024(11) 0.001(9)
C13 0.112(17) 0.054(9) 0.076(12) -0.004(8) 0.011(11) 0.002(9)
C14 0.020(6) 0.049(6) 0.063(8) -0.010(6) 0.002(6) 0.003(5)
C15 0.043(9) 0.068(9) 0.122(15) -0.023(10) 0.036(10) 0.023(7)
C16 0.032(8) 0.085(10) 0.071(11) -0.018(8) -0.012(7) 0.015(7)
C17 0.038(9) 0.110(13) 0.084(12) -0.003(10) 0.033(9) 0.012(8)
C18 0.029(7) 0.102(11) 0.032(6) 0.014(7) 0.010(5) -0.014(7)
C19 0.054(7) 0.100(8) 0.071(8) -0.004(6) 0.043(6) -0.035(6)
C20 0.074(12) 0.128(15) 0.051(9) -0.028(9) 0.046(9) -0.038(11)
C21 0.102(14) 0.125(14) 0.080(11) 0.034(10) 0.045(10) 0.002(11)
C22 0.088(14) 0.068(10) 0.053(9) 0.001(8) 0.008(9) -0.013(9)
C23 0.12(2) 0.13(2) 0.081(15) -0.002(13) -0.005(15) -0.031(17)
C24 0.23(5) 0.11(2) 0.17(3) 0.11(2) 0.04(3) 0.05(2)
C25 0.16(2) 0.142(18) 0.138(19) -0.025(15) 0.020(15) -0.019(16)
C26 0.143(11) 0.149(10) 0.166(11) -0.012(9) 0.043(8) -0.009(8)
C27 0.119(11) 0.098(10) 0.111(11) -0.005(8) 0.028(8) -0.032(8)
C28 0.134(19) 0.153(18) 0.20(2) 0.004(19) 0.023(18) -0.003(17)
C29 0.133(17) 0.140(17) 0.21(2) -0.011(17) 0.070(17) -0.057(15)
N1 0.131(13) 0.153(13) 0.151(13) 0.031(11) 0.024(11) -0.038(12)
N2 0.044(7) 0.094(9) 0.035(6) 0.004(6) 0.015(6) 0.019(7)
N3 0.073(7) 0.080(7) 0.098(8) 0.019(6) 0.043(7) 0.009(6)
N4 0.066(9) 0.051(7) 0.083(9) -0.009(6) 0.039(8) 0.002(6)
N5 0.080(12) 0.094(12) 0.083(11) -0.006(9) -0.024(9) 0.013(9)
N6 0.129(11) 0.137(11) 0.176(13) -0.014(10) 0.045(10) -0.025(10)
O1 0.068(10) 0.073(9) 0.081(10) 0.021(8) 0.038(8) 0.021(8)
O2 0.066(10) 0.074(10) 0.086(10) -0.025(8) 0.034(8) -0.012(8)
O3 0.039(8) 0.089(9) 0.029(7) 0.001(6) 0.018(7) 0.012(7)
O4 0.096(11) 0.118(11) 0.125(13) 0.006(9) 0.077(11) 0.030(9)
O5 0.150(19) 0.179(19) 0.098(13) 0.027(13) 0.055(13) -0.037(15)
O6 0.127(14) 0.131(12) 0.179(16) 0.038(12) 0.036(12) 0.022(11)
O7 0.176(19) 0.173(17) 0.194(19) 0.022(15) 0.037(15) -0.043(16)
O8 0.120(12) 0.142(13) 0.138(13) 0.027(11) 0.030(10) -0.039(11)
O9 0.151(17) 0.177(16) 0.164(17) -0.017(15) -0.011(14) -0.054(14)
O10 0.066(7) 0.093(8) 0.048(6) 0.012(5) 0.015(5) -0.003(6)
O11 0.086(10) 0.129(11) 0.050(7) 0.021(7) 0.027(7) 0.022(8)
O12 0.056(8) 0.161(14) 0.053(7) -0.036(8) 0.015(6) -0.020(8)
O13 0.079(11) 0.109(12) 0.158(18) 0.031(12) 0.028(11) 0.003(9)
O14 0.098(13) 0.126(14) 0.140(16) 0.014(12) 0.012(12) -0.043(10)
O15 0.115(13) 0.071(8) 0.158(16) -0.013(9) 0.053(12) -0.002(8)
O16 0.088(9) 0.054(6) 0.068(7) 0.014(5) 0.008(6) 0.003(5)
O17 0.130(11) 0.145(10) 0.144(11) -0.029(8) 0.031(8) 0.005(8)
S1 0.0233(15) 0.080(2) 0.0400(16) 0.0089(14) 0.0148(13) -0.0038(14)
S2 0.0211(15) 0.0449(14) 0.0476(16) -0.0036(12) 0.0099(12) 0.0050(10)
S3 0.0207(15) 0.081(2) 0.0284(14) 0.0056(13) 0.0108(12) -0.0045(13)
S4 0.055(2) 0.0364(13) 0.0395(15) -0.0011(11) 0.0237(14) 0.0025(12)
S5 0.0477(19) 0.0636(18) 0.0275(14) 0.0002(12) 0.0154(13) 0.0154(14)
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
C27 Ag1 S1 113.0(8) 7_565 .
C27 Ag1 S5 124.9(9) 7_565 7_565
S1 Ag1 S5 116.87(12) . 7_565
C27 Ag1 Ag5 81.4(7) 7_565 7_565
S1 Ag1 Ag5 54.10(10) . 7_565
S5 Ag1 Ag5 110.10(11) 7_565 7_565
C27 Ag1 Ag6 116.7(8) 7_565 7_565
S1 Ag1 Ag6 84.58(9) . 7_565
S5 Ag1 Ag6 49.65(8) 7_565 7_565
Ag5 Ag1 Ag6 60.55(6) 7_565 7_565
C27 Ag1 Ag2 153.2(9) 7_565 .
S1 Ag1 Ag2 48.10(9) . .
S5 Ag1 Ag2 81.34(9) 7_565 .
Ag5 Ag1 Ag2 95.27(7) 7_565 .
Ag6 Ag1 Ag2 83.44(5) 7_565 .
C27 Ag1 Ag3 134.6(7) 7_565 .
S1 Ag1 Ag3 103.85(11) . .
S5 Ag1 Ag3 49.49(8) 7_565 .
Ag5 Ag1 Ag3 143.53(8) 7_565 .
Ag6 Ag1 Ag3 91.60(5) 7_565 .
Ag2 Ag1 Ag3 55.89(4) . .
S1 Ag2 S2 173.56(12) . .
S1 Ag2 Ag3 118.07(9) . .
S2 Ag2 Ag3 56.76(8) . .
S1 Ag2 Ag1 53.56(9) . .
S2 Ag2 Ag1 121.44(9) . .
Ag3 Ag2 Ag1 64.68(4) . .
S1 Ag2 Ag8B 136.9(4) . .
S2 Ag2 Ag8B 49.6(4) . .
Ag3 Ag2 Ag8B 99.4(6) . .
Ag1 Ag2 Ag8B 150.0(5) . .
O10 Ag3 O8 83.3(6) . .
O10 Ag3 S5 123.3(3) . 7_565
O8 Ag3 S5 120.6(5) . 7_565
O10 Ag3 S2 107.9(3) . .
O8 Ag3 S2 97.4(5) . .
S5 Ag3 S2 117.17(10) 7_565 .
O10 Ag3 Ag2 151.5(3) . .
O8 Ag3 Ag2 82.5(5) . .
S5 Ag3 Ag2 85.15(7) 7_565 .
S2 Ag3 Ag2 50.04(7) . .
O10 Ag3 Ag7A 112.6(4) . .
O8 Ag3 Ag7A 163.8(5) . .
S5 Ag3 Ag7A 48.7(2) 7_565 .
S2 Ag3 Ag7A 80.97(13) . .
Ag2 Ag3 Ag7A 84.18(18) . .
O10 Ag3 Ag1 137.4(3) . .
O8 Ag3 Ag1 72.3(5) . .
S5 Ag3 Ag1 51.83(9) 7_565 .
S2 Ag3 Ag1 109.47(8) . .
Ag2 Ag3 Ag1 59.43(4) . .
Ag7A Ag3 Ag1 92.9(2) . .
O16 Ag4 S2 115.6(4) . .
O16 Ag4 O12 104.4(5) . .
S2 Ag4 O12 105.1(3) . .
O16 Ag4 S3 104.8(4) . .
S2 Ag4 S3 124.32(10) . .
O12 Ag4 S3 99.9(3) . .
O16 Ag4 Ag7A 153.8(4) . .
S2 Ag4 Ag7A 86.96(19) . .
O12 Ag4 Ag7A 80.7(4) . .
S3 Ag4 Ag7A 49.21(16) . .
O16 Ag4 Ag8A 97.3(4) . .
S2 Ag4 Ag8A 51.3(2) . .
O12 Ag4 Ag8A 153.9(5) . .
S3 Ag4 Ag8A 88.30(16) . .
Ag7A Ag4 Ag8A 86.3(3) . .
O16 Ag4 Ag10 67.8(3) . .
S2 Ag4 Ag10 113.09(9) . .
O12 Ag4 Ag10 140.6(3) . .
S3 Ag4 Ag10 50.23(9) . .
Ag7A Ag4 Ag10 91.76(14) . .
Ag8A Ag4 Ag10 61.8(2) . .
O17 Ag5 S1 116.7(6) . 7_565
O17 Ag5 Ag7 125.1(7) . .
S1 Ag5 Ag7 105.1(4) 7_565 .
O17 Ag5 S4 121.6(6) . .
S1 Ag5 S4 118.43(12) 7_565 .
Ag7 Ag5 S4 53.7(4) . .
O17 Ag5 Ag1 81.8(7) . 7_565
S1 Ag5 Ag1 57.91(10) 7_565 7_565
Ag7 Ag5 Ag1 153.0(3) . 7_565
S4 Ag5 Ag1 112.76(10) . 7_565
O17 Ag5 Ag6 116.4(7) . .
S1 Ag5 Ag6 88.09(10) 7_565 .
Ag7 Ag5 Ag6 98.1(4) . .
S4 Ag5 Ag6 49.89(7) . .
Ag1 Ag5 Ag6 63.04(6) 7_565 .
O17 Ag5 Ag10 129.4(7) . .
S1 Ag5 Ag10 103.19(12) 7_565 .
S4 Ag5 Ag10 50.42(8) . .
Ag1 Ag5 Ag10 148.34(10) 7_565 .
Ag6 Ag5 Ag10 93.55(8) . .
O17 Ag5 Ag9A 153.8(7) . .
S1 Ag5 Ag9A 47.14(13) 7_565 .
S4 Ag5 Ag9A 82.57(13) . .
Ag1 Ag5 Ag9A 98.72(12) 7_565 .
Ag6 Ag5 Ag9A 86.24(13) . .
Ag10 Ag5 Ag9A 56.38(11) . .
S4 Ag6 S5 169.35(12) . .
S4 Ag6 O2 86.6(7) . .
S5 Ag6 O2 101.5(7) . .
S4 Ag6 Ag5 59.60(10) . .
S5 Ag6 Ag5 113.29(11) . .
O2 Ag6 Ag5 87.9(6) . .
S4 Ag6 Ag1 115.83(10) . 7_565
S5 Ag6 Ag1 56.99(10) . 7_565
O2 Ag6 Ag1 95.4(5) . 7_565
Ag5 Ag6 Ag1 56.41(6) . 7_565
S4 Ag6 Ag7B 142.6(6) . 7_565
S5 Ag6 Ag7B 47.8(6) . 7_565
O2 Ag6 Ag7B 72.6(7) . 7_565
Ag5 Ag6 Ag7B 146.1(8) . 7_565
Ag1 Ag6 Ag7B 97.3(8) 7_565 7_565
O13 Ag7 O14 58.0(8) . .
O13 Ag7 S4 128.4(14) . .
O14 Ag7 S4 125.2(11) . .
O13 Ag7 Ag5 68.9(11) . .
O14 Ag7 Ag5 116.0(11) . .
S4 Ag7 Ag5 66.1(6) . .
O13 Ag7 N4 25.5(6) . .
O14 Ag7 N4 33.2(6) . .
S4 Ag7 N4 128.8(8) . .
Ag5 Ag7 N4 86.8(10) . .
O13 Ag7 S3 112.5(9) . .
O14 Ag7 S3 110.1(11) . .
S4 Ag7 S3 112.0(6) . .
Ag5 Ag7 S3 122.0(10) . .
N4 Ag7 S3 119.2(6) . .
O13 Ag7 Ag9B 96.3(12) . .
O14 Ag7 Ag9B 137.6(10) . .
S4 Ag7 Ag9B 97.2(7) . .
Ag5 Ag7 Ag9B 77.1(10) . .
N4 Ag7 Ag9B 119.0(10) . .
S3 Ag7 Ag9B 45.0(7) . .
S3 Ag7A S5 171.1(5) . 7_565
S3 Ag7A Ag4 55.4(2) . .
S5 Ag7A Ag4 118.2(2) 7_565 .
S3 Ag7A Ag3 121.7(4) . .
S5 Ag7A Ag3 51.57(14) 7_565 .
Ag4 Ag7A Ag3 66.65(15) . .
S5 Ag7B S3 151(2) 7_565 .
S5 Ag7B Ag9B 158.5(14) 7_565 .
S3 Ag7B Ag9B 48.8(8) . .
S5 Ag7B Ag6 47.6(4) 7_565 7_565
S3 Ag7B Ag6 156.5(7) . 7_565
Ag9B Ag7B Ag6 111.0(13) . 7_565
S4 Ag8A S2 163.0(10) . .
S4 Ag8A O1 87.8(7) . 7_565
S2 Ag8A O1 100.7(7) . 7_565
S4 Ag8A Ag4 112.6(7) . .
S2 Ag8A Ag4 53.3(3) . .
O1 Ag8A Ag4 90.0(6) 7_565 .
S4 Ag8A Ag10 51.2(3) . .
S2 Ag8A Ag10 115.2(7) . .
O1 Ag8A Ag10 80.9(6) 7_565 .
Ag4 Ag8A Ag10 62.0(4) . .
S2 Ag8B O4 118.1(11) . .
S2 Ag8B S4 140.1(15) . .
O4 Ag8B S4 99.7(5) . .
S2 Ag8B Ag2 48.0(3) . .
O4 Ag8B Ag2 70.5(8) . .
S4 Ag8B Ag2 158.5(4) . .
S1 Ag9A S3 162.8(6) 7_565 .
S1 Ag9A Ag10 110.5(6) 7_565 .
S3 Ag9A Ag10 53.91(18) . .
S1 Ag9A Ag5 49.8(3) 7_565 .
S3 Ag9A Ag5 114.9(4) . .
Ag10 Ag9A Ag5 61.0(3) . .
S3 Ag9B S1 142(3) . 7_565
S3 Ag9B Ag7B 53.0(10) . .
S1 Ag9B Ag7B 155.9(7) 7_565 .
S3 Ag9B Ag7 59.2(14) . .
S1 Ag9B Ag7 84(2) 7_565 .
Ag7B Ag9B Ag7 103.5(13) . .
O14 Ag10 S3 122.6(6) . .
O14 Ag10 S4 116.0(7) . .
S3 Ag10 S4 121.32(14) . .
O14 Ag10 Ag9A 129.1(6) . .
S3 Ag10 Ag9A 52.2(3) . .
S4 Ag10 Ag9A 89.65(17) . .
O14 Ag10 Ag5 95.4(5) . .
S3 Ag10 Ag5 114.81(11) . .
S4 Ag10 Ag5 55.43(12) . .
Ag9A Ag10 Ag5 62.6(3) . .
O14 Ag10 Ag8A 141.8(6) . .
S3 Ag10 Ag8A 85.04(19) . .
S4 Ag10 Ag8A 46.3(2) . .
Ag9A Ag10 Ag8A 88.1(2) . .
Ag5 Ag10 Ag8A 95.2(2) . .
O14 Ag10 Ag4 118.3(5) . .
S3 Ag10 Ag4 51.37(12) . .
S4 Ag10 Ag4 102.01(14) . .
Ag9A Ag10 Ag4 95.6(3) . .
Ag5 Ag10 Ag4 146.06(9) . .
Ag8A Ag10 Ag4 56.2(2) . .
O2 C1 O2 180.0(18) 7_565 .
O2 C1 O3 58.7(13) 7_565 .
O2 C1 O3 121.3(13) . .
O2 C1 O3 121.3(13) 7_565 7_565
O2 C1 O3 58.7(13) . 7_565
O3 C1 O3 180.0 . 7_565
O2 C1 O1 120.1(18) 7_565 7_565
O2 C1 O1 59.9(18) . 7_565
O3 C1 O1 61.5(13) . 7_565
O3 C1 O1 118.5(13) 7_565 7_565
O2 C1 O1 59.9(18) 7_565 .
O2 C1 O1 120.1(18) . .
O3 C1 O1 118.5(13) . .
O3 C1 O1 61.5(13) 7_565 .
O1 C1 O1 180.0(17) 7_565 .
C4 C2 C3 117(2) . .
C4 C2 C5 113.9(17) . .
C3 C2 C5 108.1(19) . .
C4 C2 S5 105.5(15) . .
C3 C2 S5 102.8(13) . .
C5 C2 S5 108.4(14) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C8 105.9(18) . .
C7 C6 C9 119.8(18) . .
C8 C6 C9 104.9(18) . .
C7 C6 S1 108.8(14) . .
C8 C6 S1 110.7(13) . .
C9 C6 S1 106.7(12) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 110.0 . .
C6 C8 H8B 110.3 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 108.2 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.4 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C10 C13 111.2(17) . .
C12 C10 C11 113.7(17) . .
C13 C10 C11 107.2(17) . .
C12 C10 S4 108.2(11) . .
C13 C10 S4 109.6(11) . .
C11 C10 S4 106.7(10) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C17 C14 C16 109.7(13) . .
C17 C14 C15 108.1(14) . .
C16 C14 C15 112.6(14) . .
C17 C14 S2 111.9(11) . .
C16 C14 S2 106.5(10) . .
C15 C14 S2 108.1(9) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C20 C18 C21 105.0(16) . .
C20 C18 C19 112.8(15) . .
C21 C18 C19 113.1(16) . .
C20 C18 S3 111.0(10) . .
C21 C18 S3 107.7(13) . .
C19 C18 S3 107.2(10) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 110.4 . .
C18 C21 H21B 110.7 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 107.2 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O16 C22 N5 122.1(16) . .
O16 C22 C23 120.1(18) . .
N5 C22 C23 116.7(19) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N5 C24 H24A 108.6 . .
N5 C24 H24B 110.3 . .
H24A C24 H24B 109.5 . .
N5 C24 H24C 109.6 . .
H24A C24 H24C 109.4 . .
H24B C24 H24C 109.4 . .
N5 C25 H25A 108.8 . .
N5 C25 H25B 109.7 . .
H25A C25 H25B 109.5 . .
N5 C25 H25C 109.9 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.4 . .
O17 C26 C27 113(3) . .
O17 C26 N6 144(3) . .
C27 C26 N6 100(2) . .
C26 C27 Ag1 125.7(19) . 7_565
C26 C27 H27A 105.9 . .
Ag1 C27 H27A 105.9 7_565 .
C26 C27 H27B 105.9 . .
Ag1 C27 H27B 105.9 7_565 .
H27A C27 H27B 106.2 . .
N6 C28 H28A 109.5 . .
N6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N6 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N6 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O8 N1 O9 118.9(10) . .
O8 N1 O7 118.4(10) . .
O9 N1 O7 118.5(10) . .
O11 N2 O10 118.5(14) . .
O11 N2 O12 119.3(16) . .
O10 N2 O12 122.1(13) . .
O4 N3 O6 111.2(17) . .
O4 N3 O5 121.4(11) . .
O6 N3 O5 122.6(11) . .
O13 N4 O15 125.9(19) . .
O13 N4 O14 114.7(16) . .
O15 N4 O14 119.1(17) . .
O13 N4 Ag7 57.2(13) . .
O15 N4 Ag7 171.5(13) . .
O14 N4 Ag7 59.5(12) . .
C22 N5 C24 129(2) . .
C22 N5 C25 116(2) . .
C24 N5 C25 115(3) . .
C26 N6 C28 132(2) . .
C26 N6 C29 113(2) . .
C28 N6 C29 115(3) . .
O2 O1 C1 58.7(13) 7_565 .
O2 O1 O3 117(2) 7_565 7_565
C1 O1 O3 58.5(14) . 7_565
O2 O1 Ag8A 117.0(19) 7_565 7_565
C1 O1 Ag8A 126.9(15) . 7_565
O3 O1 Ag8A 100.0(16) 7_565 7_565
O3 O2 C1 61.2(16) 7_565 .
O3 O2 O1 123(2) 7_565 7_565
C1 O2 O1 61.5(13) . 7_565
O3 O2 Ag6 97.8(17) 7_565 .
C1 O2 Ag6 129.6(15) . .
O1 O2 Ag6 118(2) 7_565 .
O2 O3 C1 60.1(11) 7_565 .
O2 O3 O1 120(2) 7_565 7_565
C1 O3 O1 60.1(10) . 7_565
N3 O4 Ag8B 107.2(12) . .
N1 O8 Ag3 101.2(10) . .
N2 O10 Ag3 114.0(9) . .
N2 O12 Ag4 128.1(10) . .
N4 O13 Ag7 97.3(15) . .
N4 O14 Ag7 87.4(14) . .
N4 O14 Ag10 101.8(12) . .
C22 O16 Ag4 130.6(11) . .
C26 O17 Ag5 126(2) . .
C6 S1 Ag9A 112.0(6) . 7_565
C6 S1 Ag2 109.0(6) . .
Ag9A S1 Ag2 98.4(3) 7_565 .
C6 S1 Ag5 115.9(6) . 7_565
Ag9A S1 Ag5 83.0(3) 7_565 7_565
Ag2 S1 Ag5 130.70(14) . 7_565
C6 S1 Ag1 110.7(6) . .
Ag9A S1 Ag1 135.6(2) 7_565 .
Ag2 S1 Ag1 78.33(11) . .
Ag5 S1 Ag1 67.99(12) 7_565 .
C6 S1 Ag9B 109.2(9) . 7_565
Ag2 S1 Ag9B 91.2(11) . 7_565
Ag5 S1 Ag9B 92.4(14) 7_565 7_565
Ag1 S1 Ag9B 140.0(8) . 7_565
C14 S2 Ag2 111.6(5) . .
C14 S2 Ag8A 111.6(4) . .
Ag2 S2 Ag8A 92.0(5) . .
C14 S2 Ag8B 107.4(6) . .
Ag2 S2 Ag8B 82.4(6) . .
C14 S2 Ag4 115.8(5) . .
Ag2 S2 Ag4 132.37(12) . .
Ag8A S2 Ag4 75.4(5) . .
Ag8B S2 Ag4 88.1(9) . .
C14 S2 Ag3 114.0(4) . .
Ag2 S2 Ag3 73.20(8) . .
Ag8A S2 Ag3 134.4(2) . .
Ag8B S2 Ag3 137.2(3) . .
Ag4 S2 Ag3 83.45(10) . .
C18 S3 Ag7A 110.5(6) . .
C18 S3 Ag9B 108.3(9) . .
C18 S3 Ag9A 111.5(5) . .
Ag7A S3 Ag9A 96.6(4) . .
C18 S3 Ag10 116.0(6) . .
Ag7A S3 Ag10 132.9(2) . .
Ag9A S3 Ag10 73.9(3) . .
C18 S3 Ag7B 109.4(7) . .
Ag9B S3 Ag7B 78.2(17) . .
C18 S3 Ag4 115.0(5) . .
Ag7A S3 Ag4 75.4(2) . .
Ag9B S3 Ag4 136.6(7) . .
Ag9A S3 Ag4 132.66(19) . .
Ag10 S3 Ag4 78.41(14) . .
Ag7B S3 Ag4 85.0(11) . .
C18 S3 Ag7 114.3(6) . .
Ag9B S3 Ag7 76(2) . .
Ag7B S3 Ag7 134.2(4) . .
Ag4 S3 Ag7 88.7(7) . .
C10 S4 Ag8A 112.4(5) . .
C10 S4 Ag7 113.5(7) . .
C10 S4 Ag6 110.5(4) . .
Ag8A S4 Ag6 100.2(5) . .
Ag7 S4 Ag6 121.7(9) . .
C10 S4 Ag10 114.7(5) . .
Ag8A S4 Ag10 82.5(5) . .
Ag6 S4 Ag10 129.46(14) . .
C10 S4 Ag8B 108.7(6) . .
Ag7 S4 Ag8B 107.7(10) . .
Ag6 S4 Ag8B 91.7(5) . .
C10 S4 Ag5 109.6(5) . .
Ag8A S4 Ag5 137.4(2) . .
Ag7 S4 Ag5 60.1(9) . .
Ag6 S4 Ag5 70.50(11) . .
Ag10 S4 Ag5 74.15(15) . .
Ag8B S4 Ag5 141.4(3) . .
C2 S5 Ag6 110.0(6) . .
C2 S5 Ag7B 108.7(10) . 7_565
Ag6 S5 Ag7B 84.6(9) . 7_565
C2 S5 Ag7A 110.8(8) . 7_565
Ag6 S5 Ag7A 93.9(3) . 7_565
C2 S5 Ag3 116.6(5) . 7_565
Ag6 S5 Ag3 132.13(13) . 7_565
Ag7B S5 Ag3 90.4(12) 7_565 7_565
Ag7A S5 Ag3 79.8(2) 7_565 7_565
C2 S5 Ag1 113.6(8) . 7_565
Ag6 S5 Ag1 73.35(10) . 7_565
Ag7B S5 Ag1 136.8(4) 7_565 7_565
Ag7A S5 Ag1 135.5(2) 7_565 7_565
Ag3 S5 Ag1 78.67(11) 7_565 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C27 2.20(2) 7_565
Ag1 S1 2.552(4) .
Ag1 S5 2.615(4) 7_565
Ag1 Ag5 2.792(3) 7_565
Ag1 Ag6 2.988(2) 7_565
Ag1 Ag2 3.106(2) .
Ag1 Ag3 3.261(2) .
Ag2 S1 2.361(4) .
Ag2 S2 2.392(3) .
Ag2 Ag3 2.9871(14) .
Ag2 Ag8B 3.188(17) .
Ag3 O10 2.380(11) .
Ag3 O8 2.526(19) .
Ag3 S5 2.529(3) 7_565
Ag3 S2 2.610(3) .
Ag3 Ag7A 3.177(6) .
Ag4 O16 2.353(11) .
Ag4 S2 2.482(3) .
Ag4 O12 2.529(12) .
Ag4 S3 2.540(3) .
Ag4 Ag7A 2.987(10) .
Ag4 Ag8A 2.998(18) .
Ag4 Ag10 3.185(6) .
Ag5 O17 2.32(2) .
Ag5 S1 2.440(4) 7_565
Ag5 Ag7 2.53(3) .
Ag5 S4 2.671(4) .
Ag5 Ag1 2.792(3) 7_565
Ag5 Ag6 2.919(2) .
Ag5 Ag10 3.120(5) .
Ag5 Ag9A 3.169(15) .
Ag6 S4 2.368(3) .
Ag6 S5 2.377(3) .
Ag6 O2 2.57(2) .
Ag6 Ag1 2.988(2) 7_565
Ag6 Ag7B 3.20(2) 7_565
Ag7 O13 2.22(3) .
Ag7 O14 2.25(3) .
Ag7 S4 2.354(14) .
Ag7 N4 2.61(2) .
Ag7 S3 2.889(17) .
Ag7 Ag9B 3.26(7) .
Ag7A S3 2.337(10) .
Ag7A S5 2.424(10) 7_565
Ag7B S5 2.383(14) 7_565
Ag7B S3 2.52(2) .
Ag7B Ag9B 3.09(5) .
Ag7B Ag6 3.20(2) 7_565
Ag8A S4 2.319(8) .
Ag8A S2 2.418(8) .
Ag8A O1 2.55(2) 7_565
Ag8A Ag10 3.181(18) .
Ag8B S2 2.449(7) .
Ag8B O4 2.53(3) .
Ag8B S4 2.54(2) .
Ag9A S1 2.340(11) 7_565
Ag9A S3 2.443(8) .
Ag9A Ag10 2.971(9) .
Ag9B S3 2.376(17) .
Ag9B S1 2.62(4) 7_565
Ag10 O14 2.322(18) .
Ag10 S3 2.499(5) .
Ag10 S4 2.500(4) .
C1 O2 1.20(2) 7_565
C1 O2 1.20(2) .
C1 O3 1.213(18) .
C1 O3 1.213(18) 7_565
C1 O1 1.233(19) 7_565
C1 O1 1.233(19) .
C2 C4 1.57(4) .
C2 C3 1.59(3) .
C2 C5 1.60(3) .
C2 S5 1.887(14) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.52(3) .
C6 C8 1.56(3) .
C6 C9 1.56(3) .
C6 S1 1.848(16) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9604 .
C8 H8C 0.9602 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C12 1.37(2) .
C10 C13 1.50(2) .
C10 C11 1.58(3) .
C10 S4 1.861(12) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C17 1.52(2) .
C14 C16 1.53(2) .
C14 C15 1.54(2) .
C14 S2 1.867(12) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C20 1.43(3) .
C18 C21 1.53(3) .
C18 C19 1.54(2) .
C18 S3 1.856(13) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9593 .
C21 H21B 0.9606 .
C21 H21C 0.9600 .
C22 O16 1.22(2) .
C22 N5 1.31(3) .
C22 C23 1.42(3) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 N5 1.42(3) .
C24 H24A 0.9601 .
C24 H24B 0.9601 .
C24 H24C 0.9604 .
C25 N5 1.50(4) .
C25 H25A 0.9595 .
C25 H25B 0.9594 .
C25 H25C 0.9597 .
C26 O17 1.10(3) .
C26 C27 1.450(7) .
C26 N6 1.495(13) .
C27 Ag1 2.20(2) 7_565
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N6 1.502(13) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N6 1.503(9) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
N1 O8 1.268(17) .
N1 O9 1.269(17) .
N1 O7 1.270(17) .
N2 O11 1.196(17) .
N2 O10 1.245(18) .
N2 O12 1.276(18) .
N3 O4 1.254(11) .
N3 O6 1.255(12) .
N3 O5 1.263(12) .
N4 O13 1.13(2) .
N4 O15 1.23(2) .
N4 O14 1.43(3) .
O1 O2 1.21(3) 7_565
O1 O3 1.25(3) 7_565
O1 Ag8A 2.55(2) 7_565
O2 O3 1.18(3) 7_565
O2 O1 1.21(3) 7_565
O3 O2 1.18(3) 7_565
O3 O1 1.25(3) 7_565
S1 Ag9A 2.340(11) 7_565
S1 Ag5 2.440(4) 7_565
S1 Ag9B 2.62(4) 7_565
S5 Ag7B 2.383(14) 7_565
S5 Ag7A 2.424(10) 7_565
S5 Ag3 2.529(3) 7_565
S5 Ag1 2.615(4) 7_565
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_4
O17 C26 C27 Ag1 -36(5) . 7_565
N6 C26 C27 Ag1 158(2) . 7_565
O16 C22 N5 C24 178(3) . .
C23 C22 N5 C24 10(5) . .
O16 C22 N5 C25 -3(4) . .
C23 C22 N5 C25 -171(3) . .
O17 C26 N6 C28 -167(6) . .
C27 C26 N6 C28 -9(6) . .
O17 C26 N6 C29 12(9) . .
C27 C26 N6 C29 170(3) . .
O2 C1 O1 O2 180.001(6) . 7_565
O3 C1 O1 O2 0(2) . 7_565
O3 C1 O1 O2 180(2) 7_565 7_565
O2 C1 O1 O3 -180(2) 7_565 7_565
O2 C1 O1 O3 0(2) . 7_565
O3 C1 O1 O3 180.001(5) . 7_565
O2 C1 O1 Ag8A -102(2) 7_565 7_565
O2 C1 O1 Ag8A 78(2) . 7_565
O3 C1 O1 Ag8A -102(2) . 7_565
O3 C1 O1 Ag8A 78(2) 7_565 7_565
O3 C1 O2 O3 179.999(6) . 7_565
O1 C1 O2 O3 180(2) 7_565 7_565
O1 C1 O2 O3 0(2) . 7_565
O3 C1 O2 O1 0(2) . 7_565
O3 C1 O2 O1 -180(2) 7_565 7_565
O1 C1 O2 O1 179.998(4) . 7_565
O3 C1 O2 Ag6 -105(2) . .
O3 C1 O2 Ag6 75(2) 7_565 .
O1 C1 O2 Ag6 -105(3) 7_565 .
O1 C1 O2 Ag6 75(3) . .
O2 C1 O3 O2 179.999(6) . 7_565
O1 C1 O3 O2 -180(2) 7_565 7_565
O1 C1 O3 O2 0(2) . 7_565
O2 C1 O3 O1 180(2) 7_565 7_565
O2 C1 O3 O1 0(2) . 7_565
O1 C1 O3 O1 180.002(4) . 7_565
O6 N3 O4 Ag8B -9(2) . .
O5 N3 O4 Ag8B -164.7(18) . .
O9 N1 O8 Ag3 175(3) . .
O7 N1 O8 Ag3 18(4) . .
O11 N2 O10 Ag3 175.5(11) . .
O12 N2 O10 Ag3 -8.8(17) . .
O11 N2 O12 Ag4 -120.5(15) . .
O10 N2 O12 Ag4 64(2) . .
O15 N4 O13 Ag7 -170.4(17) . .
O14 N4 O13 Ag7 16(2) . .
O13 N4 O14 Ag7 -15(2) . .
O15 N4 O14 Ag7 170.3(15) . .
O13 N4 O14 Ag10 -9(2) . .
O15 N4 O14 Ag10 177.0(14) . .
Ag7 N4 O14 Ag10 6.7(5) . .
N5 C22 O16 Ag4 176.6(16) . .
C23 C22 O16 Ag4 -16(3) . .
C27 C26 O17 Ag5 41(5) . .
N6 C26 O17 Ag5 -163(5) . .
C7 C6 S1 Ag9A 63.1(17) . 7_565
C8 C6 S1 Ag9A -52.9(16) . 7_565
C9 C6 S1 Ag9A -166.4(14) . 7_565
C7 C6 S1 Ag2 170.9(14) . .
C8 C6 S1 Ag2 55.0(15) . .
C9 C6 S1 Ag2 -58.5(16) . .
C7 C6 S1 Ag5 -29.9(17) . 7_565
C8 C6 S1 Ag5 -145.8(13) . 7_565
C9 C6 S1 Ag5 100.7(15) . 7_565
C7 C6 S1 Ag1 -104.7(15) . .
C8 C6 S1 Ag1 139.4(13) . .
C9 C6 S1 Ag1 25.9(16) . .
C7 C6 S1 Ag9B 73(2) . 7_565
C8 C6 S1 Ag9B -43(2) . 7_565
C9 C6 S1 Ag9B -156.7(19) . 7_565
C17 C14 S2 Ag2 -10.8(12) . .
C16 C14 S2 Ag2 109.0(11) . .
C15 C14 S2 Ag2 -129.7(12) . .
C17 C14 S2 Ag8A 90.5(12) . .
C16 C14 S2 Ag8A -149.7(11) . .
C15 C14 S2 Ag8A -28.4(14) . .
C17 C14 S2 Ag8B 77.7(14) . .
C16 C14 S2 Ag8B -162.5(13) . .
C15 C14 S2 Ag8B -41.2(15) . .
C17 C14 S2 Ag4 174.2(10) . .
C16 C14 S2 Ag4 -65.9(11) . .
C15 C14 S2 Ag4 55.3(13) . .
C17 C14 S2 Ag3 -91.4(12) . .
C16 C14 S2 Ag3 28.5(12) . .
C15 C14 S2 Ag3 149.7(11) . .
C20 C18 S3 Ag7A -2.7(14) . .
C21 C18 S3 Ag7A -117.1(13) . .
C19 C18 S3 Ag7A 120.9(11) . .
C20 C18 S3 Ag9B -97(2) . .
C21 C18 S3 Ag9B 149(2) . .
C19 C18 S3 Ag9B 27(2) . .
C20 C18 S3 Ag9A -108.9(13) . .
C21 C18 S3 Ag9A 136.7(13) . .
C19 C18 S3 Ag9A 14.7(14) . .
C20 C18 S3 Ag10 169.1(12) . .
C21 C18 S3 Ag10 54.7(14) . .
C19 C18 S3 Ag10 -67.2(13) . .
C20 C18 S3 Ag7B -13.3(18) . .
C21 C18 S3 Ag7B -127.8(17) . .
C19 C18 S3 Ag7B 110.3(16) . .
C20 C18 S3 Ag4 80.2(14) . .
C21 C18 S3 Ag4 -34.2(15) . .
C19 C18 S3 Ag4 -156.1(10) . .
C20 C18 S3 Ag7 -179.2(14) . .
C21 C18 S3 Ag7 66.4(16) . .
C19 C18 S3 Ag7 -55.6(15) . .
C12 C10 S4 Ag8A 176.3(15) . .
C13 C10 S4 Ag8A 54.8(15) . .
C11 C10 S4 Ag8A -61.0(15) . .
C12 C10 S4 Ag7 68.3(18) . .
C13 C10 S4 Ag7 -53.2(17) . .
C11 C10 S4 Ag7 -169.0(16) . .
C12 C10 S4 Ag6 -72.6(15) . .
C13 C10 S4 Ag6 165.9(12) . .
C11 C10 S4 Ag6 50.1(15) . .
C12 C10 S4 Ag10 84.3(15) . .
C13 C10 S4 Ag10 -37.2(15) . .
C11 C10 S4 Ag10 -153.0(13) . .
C12 C10 S4 Ag8B -171.8(16) . .
C13 C10 S4 Ag8B 66.7(15) . .
C11 C10 S4 Ag8B -49.1(16) . .
C12 C10 S4 Ag5 3.3(15) . .
C13 C10 S4 Ag5 -118.2(13) . .
C11 C10 S4 Ag5 125.9(13) . .
C4 C2 S5 Ag6 65.6(15) . .
C3 C2 S5 Ag6 -171.1(14) . .
C5 C2 S5 Ag6 -56.8(16) . .
C4 C2 S5 Ag7B 156.5(18) . 7_565
C3 C2 S5 Ag7B -80(2) . 7_565
C5 C2 S5 Ag7B 34(2) . 7_565
C4 C2 S5 Ag7A 168.0(13) . 7_565
C3 C2 S5 Ag7A -68.6(17) . 7_565
C5 C2 S5 Ag7A 45.7(16) . 7_565
C4 C2 S5 Ag3 -103.3(14) . 7_565
C3 C2 S5 Ag3 20.1(19) . 7_565
C5 C2 S5 Ag3 134.4(12) . 7_565
C4 C2 S5 Ag1 -14.4(15) . 7_565
C3 C2 S5 Ag1 108.9(16) . 7_565
C5 C2 S5 Ag1 -136.8(13) . 7_565
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 0.250 0.177 0.500 321 111 ' '
2 0.750 -0.177 0.500 320 111 ' '
3 0.250 0.323 0.000 320 111 ' '
4 0.750 0.677 0.000 321 111 ' '
