#------------------------------------------------------------------------------
#$Date: 2018-01-04 01:43:34 +0200 (Thu, 04 Jan 2018) $
#$Revision: 204707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/69/4126967.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_4126967
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            'C161 H166 Ag20 N12 O35 S10'
_chemical_formula_weight         5307.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                77.201(2)
_cell_angle_beta                 65.553(2)
_cell_angle_gamma                87.6086(17)
_cell_formula_units_Z            1
_cell_length_a                   15.9602(3)
_cell_length_b                   18.3264(5)
_cell_length_c                   19.1435(5)
_cell_measurement_reflns_used    15381
_cell_measurement_temperature    200(10)
_cell_measurement_theta_max      72.7680
_cell_measurement_theta_min      3.1890
_cell_volume                     4962.8(2)
_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(10)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39516
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_min         2.476
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32825
_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    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.069
_refine_diff_density_min         -2.268
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         17521
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0697
_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)+(0.1345P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14017
_reflns_number_total             17521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b12136_si_004.cif
_cod_data_source_block           hy_sq
_cod_database_code               4126967
_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 P-1 #2
REM reset to P-1 #2
CELL 1.54184 15.960213 18.326414 19.143531 77.2012 65.5531 87.6086
ZERR 1 0.000272 0.000458 0.000501 0.0022 0.002 0.0017
LATT 1
SFAC C H Ag N O S
UNIT 161 166 20 12 35 10
DELU C84 N7
ISOR 0.01 0.02 C76 C70 C69
ISOR 0.01 0.02 C8
ISOR 0.005 0.01 C77

L.S. 5 0 108
PLAN  100
BOND
MORE -1
BOND $H
CONF
ABIN
fmap 2
acta
OMIT 0 134
REM <olex2.extras>
REM <HklSrc "%.\\hy_sq.hkl">
REM </olex2.extras>

WGHT    0.134500
FVAR       0.62083
AG8   3    0.820239    0.424991    0.374636    11.00000    0.03463    0.04679 =
         0.04055   -0.00387   -0.01041    0.00760
AG5   3    0.671939    0.265011    0.471641    11.00000    0.03617    0.04530 =
         0.05214   -0.00757   -0.01736    0.00645
AG7   3    0.619710    0.396248    0.377467    11.00000    0.04573    0.04461 =
         0.04495   -0.00409   -0.01267   -0.00043
AG4   3    0.566222    0.348871    0.598433    11.00000    0.03166    0.05741 =
         0.04615   -0.01120   -0.00628   -0.00184
AG2   3    0.396274    0.342980    0.501618    11.00000    0.03307    0.05260 =
         0.05191   -0.01279   -0.01268    0.01219
AG9   3    0.847157    0.586122    0.299217    11.00000    0.04740    0.03882 =
         0.05238   -0.01134   -0.01422    0.00396
AG6   3    0.694963    0.499202    0.509059    11.00000    0.05056    0.04279 =
         0.06762    0.00095   -0.03255   -0.00165
AG3   3    0.470545    0.211878    0.587393    11.00000    0.04483    0.04645 =
         0.04736   -0.00977   -0.01204    0.01077
AG1   3    0.271223    0.284487    0.671308    11.00000    0.03250    0.06242 =
         0.05010    0.00544   -0.01012    0.00616
AG10  3    0.616044    0.576959    0.306174    11.00000    0.05026    0.05331 =
         0.05403   -0.01271   -0.01609    0.01738
S2    6    0.415427    0.288084    0.690071    11.00000    0.03391    0.04208 =
         0.03567   -0.00300   -0.00899    0.00349
S1    6    0.237028    0.375484    0.568304    11.00000    0.02804    0.03980 =
         0.04164   -0.00712   -0.01243    0.00130
S5    6    0.742947    0.490878    0.287943    11.00000    0.03035    0.04733 =
         0.03269   -0.00794   -0.01021    0.00647
S3    6    0.733134    0.363580    0.515511    11.00000    0.02772    0.03895 =
         0.04099   -0.00241   -0.01316    0.00414
S4    6    0.531546    0.274232    0.440983    11.00000    0.03237    0.03841 =
         0.04232   -0.01446   -0.01115    0.00700
O12   5    0.974932    0.418193    0.315838    11.00000    0.03395    0.05136 =
         0.05363   -0.01127   -0.01124    0.01154
O8    5    0.519231    0.093192    0.619401    11.00000    0.04396    0.05176 =
         0.06664   -0.00446   -0.01403    0.01269
O5    5    0.150148    0.224192    0.777005    11.00000    0.04062    0.05551 =
         0.05108   -0.00188   -0.00428    0.00154
O9    5    0.655763    0.155391    0.567178    11.00000    0.06184    0.04047 =
         0.07081    0.00702   -0.02501   -0.00082
O14   5    1.201734    0.372721    0.323828    11.00000    0.06723    0.07976 =
         0.06376   -0.02801   -0.03058    0.00544
O6    5    0.134907    0.136484    0.957024    11.00000    0.06712    0.06729 =
         0.05942   -0.01615   -0.01864   -0.00511
O7    5   -0.058887    0.125592    0.840196    11.00000    0.07127    0.06241 =
         0.06534   -0.00660   -0.02960    0.01052
O13   5    0.991226    0.542629    0.294813    11.00000    0.05218    0.05397 =
         0.12440   -0.03386   -0.04231    0.01936
N3    4    1.158861    0.409789    0.222824    11.00000    0.02733    0.04944 =
         0.05811   -0.00911   -0.00992    0.01042
C50   1    1.019359    0.478644    0.291474    11.00000    0.03547    0.04356 =
         0.06183   -0.01827   -0.02251    0.01065
O15   5    1.116587    0.448795    0.122590    11.00000    0.04416    0.08539 =
         0.07802    0.01230   -0.02476    0.00742
N9    4    0.801072    0.234988    0.365141    11.00000    0.05193    0.07850 =
         0.06039   -0.01425   -0.00190    0.01378
N1    4    0.032684    0.128777    0.903975    11.00000    0.05093    0.04272 =
         0.04362   -0.00358   -0.00898    0.00436
O11   5    0.780452    0.035842    0.455279    11.00000    0.06065    0.10084 =
         0.08265   -0.03022   -0.02666    0.00524
C4    1    0.200610    0.281671    0.489634    11.00000    0.04446    0.05658 =
         0.05287   -0.01879   -0.02086    0.00469
AFIX 137
H4A   2    0.249821    0.308595    0.442580    11.00000   -1.50000
H4B   2    0.157926    0.259209    0.475928    11.00000   -1.50000
H4C   2    0.225404    0.243244    0.517475    11.00000   -1.50000
AFIX   0
O10   5    0.713596    0.039038    0.707044    11.00000    0.07331    0.08652 =
         0.05894    0.00283    0.00353    0.02072
C3    1    0.112840    0.400120    0.501361    11.00000    0.03539    0.05529 =
         0.06370   -0.01541   -0.02764    0.00975
AFIX 137
H3A   2    0.079174    0.430399    0.537887    11.00000   -1.50000
H3B   2    0.072451    0.380824    0.483157    11.00000   -1.50000
H3C   2    0.162764    0.430057    0.457361    11.00000   -1.50000
AFIX   0
C52   1    1.196114    0.358759    0.266334    11.00000    0.03219    0.05551 =
         0.05004   -0.00843   -0.00660   -0.00612
C22   1    0.089110    0.256868    0.822674    11.00000    0.03733    0.05175 =
         0.03821    0.00292   -0.00612   -0.00320
C44   1    0.933238    0.081603    0.537024    11.00000    0.06554    0.02814 =
         0.05966   -0.00407   -0.01648    0.01508
N2    4    0.747745    0.033353    0.583756    11.00000    0.05127    0.04457 =
         0.07636   -0.00703   -0.01245    0.01491
C53   1    1.229905    0.289154    0.238773    11.00000    0.02792    0.05321 =
         0.04906   -0.00984   -0.00998    0.01511
C58   1    1.218074    0.276473    0.172081    11.00000    0.02153    0.05569 =
         0.04192   -0.00517    0.00080   -0.00188
C43   1    1.026378    0.103618    0.516381    11.00000    0.06351    0.03722 =
         0.06925   -0.00878   -0.02328    0.00499
C21   1    0.555714    0.128774    0.421579    11.00000    0.08604    0.04332 =
         0.08300   -0.02581   -0.04235    0.00683
AFIX 137
H21A  2    0.615733    0.133904    0.420791    11.00000   -1.50000
H21B  2    0.556018    0.092284    0.392424    11.00000   -1.50000
H21C  2    0.511103    0.112751    0.475034    11.00000   -1.50000
AFIX   0
C46   1    0.905273    0.072400    0.479555    11.00000    0.06335    0.03452 =
         0.06132   -0.01032   -0.02097    0.02035
C2    1    0.150910    0.335565    0.541872    11.00000    0.02586    0.04601 =
         0.05141   -0.01016   -0.01562   -0.00085
C47   1    0.966145    0.086105    0.402727    11.00000    0.06471    0.04632 =
         0.06214   -0.00939   -0.01918    0.00834
AFIX  43
H47   2    0.946897    0.081216    0.364217    11.00000   -1.20000
AFIX   0
C23   1    0.019132    0.207830    0.899147    11.00000    0.04407    0.03984 =
         0.04502    0.00245   -0.00439   -0.00032
AFIX  23
H23A  2    0.024005    0.221438    0.943545    11.00000   -1.20000
H23B  2   -0.042576    0.217673    0.902823    11.00000   -1.20000
AFIX   0
C24   1   -0.008181    0.092445    0.868085    11.00000    0.04372    0.05544 =
         0.03880   -0.00103   -0.00265    0.00299
C60   1    1.179139    0.329574    0.131877    11.00000    0.03067    0.07320 =
         0.03450   -0.00016   -0.00494   -0.00800
C18   1    0.530717    0.204157    0.384174    11.00000    0.04603    0.04406 =
         0.05644   -0.02124   -0.02036    0.00731
C8CA  1    0.074926    0.293286    0.618954    11.00000    0.03735    0.05477 =
         0.05192   -0.00451   -0.00592   -0.01749
AFIX 137
H8CA  2    0.100628    0.252890    0.643740    11.00000   -1.50000
H8CB  2    0.027967    0.273496    0.608090    11.00000   -1.50000
H8CC  2    0.048487    0.326932    0.653415    11.00000   -1.50000
AFIX   0
C13   1    0.882510    0.281420    0.510550    11.00000    0.05254    0.08288 =
         0.07615   -0.02781   -0.03933    0.03777
AFIX 137
H13A  2    0.852514    0.243579    0.499959    11.00000   -1.50000
H13B  2    0.921417    0.258232    0.535245    11.00000   -1.50000
H13C  2    0.919203    0.315655    0.462029    11.00000   -1.50000
AFIX   0
C45   1    0.807121    0.046553    0.502499    11.00000    0.05323    0.05229 =
         0.07321   -0.00814   -0.02098    0.00625
C48   1    1.059977    0.108090    0.381398    11.00000    0.06100    0.05573 =
         0.05450   -0.00846   -0.00163   -0.00124
AFIX  43
H48   2    1.102255    0.115915    0.329048    11.00000   -1.20000
AFIX   0
C32   1    0.121351    0.020222    0.927266    11.00000    0.04552    0.04886 =
         0.04109   -0.00479   -0.00646    0.00170
C10   1    0.810088    0.323976    0.565211    11.00000    0.03025    0.04265 =
         0.05102   -0.00208   -0.02268    0.00740
C36   1    0.605100    0.096455    0.596665    11.00000    0.07071    0.05000 =
         0.05056   -0.00181   -0.02491    0.01454
C15   1    0.788267    0.547973    0.132454    11.00000    0.06661    0.07769 =
         0.04109   -0.00312   -0.02207    0.00226
AFIX 137
H15A  2    0.724377    0.558112    0.147633    11.00000   -1.50000
H15B  2    0.814949    0.542699    0.078878    11.00000   -1.50000
H15C  2    0.820163    0.588653    0.137113    11.00000   -1.50000
AFIX   0
C14   1    0.796544    0.477004    0.185029    11.00000    0.04175    0.06561 =
         0.03045   -0.01112   -0.00745    0.00792
C11   1    0.852958    0.389265    0.577832    11.00000    0.05153    0.06351 =
         0.08515   -0.01834   -0.04264    0.01367
AFIX 137
H11A  2    0.884870    0.423802    0.528248    11.00000   -1.50000
H11B  2    0.895711    0.371148    0.600301    11.00000   -1.50000
H11C  2    0.805481    0.414249    0.612951    11.00000   -1.50000
AFIX   0
C81   1    0.968400    0.267518    0.261691    11.00000    0.04624    0.05211 =
         0.08625   -0.01804    0.00344   -0.00214
AFIX 137
H81A  2    0.967593    0.292048    0.212175    11.00000   -1.50000
H81B  2    1.002644    0.223275    0.255707    11.00000   -1.50000
H81C  2    0.996996    0.300894    0.278644    11.00000   -1.50000
AFIX   0
C57   1    1.247574    0.207792    0.148613    11.00000    0.04080    0.06879 =
         0.05741   -0.02379   -0.00517   -0.00046
C16   1    0.895901    0.461470    0.166459    11.00000    0.04624    0.09356 =
         0.04487   -0.02954   -0.01127    0.01343
AFIX 137
H16A  2    0.926612    0.503905    0.169360    11.00000   -1.50000
H16B  2    0.925302    0.452478    0.114343    11.00000   -1.50000
H16C  2    0.899200    0.418113    0.203822    11.00000   -1.50000
AFIX   0
C33   1    0.181001   -0.013549    0.956695    11.00000    0.05661    0.06109 =
         0.04713    0.00095   -0.00535   -0.00557
AFIX  43
H33   2    0.208533    0.012288    0.979111    11.00000   -1.20000
AFIX   0
C25   1    0.013385    0.013665    0.866434    11.00000    0.05375    0.05837 =
         0.03561   -0.00867   -0.00602    0.00409
C39   1    0.869808    0.069170    0.618132    11.00000    0.07358    0.03313 =
         0.05772   -0.00530   -0.02187    0.01569
C20   1    0.603309    0.230455    0.300179    11.00000    0.05231    0.07872 =
         0.06234   -0.03810   -0.01893    0.00350
AFIX 137
H20A  2    0.586141    0.276547    0.275580    11.00000   -1.50000
H20B  2    0.607615    0.193057    0.270954    11.00000   -1.50000
H20C  2    0.661910    0.238332    0.301078    11.00000   -1.50000
AFIX   0
C49   1    1.087378    0.117480    0.436221    11.00000    0.05359    0.04559 =
         0.06507    0.00074   -0.01879    0.01071
AFIX  43
H49   2    1.148174    0.133548    0.420992    11.00000   -1.20000
AFIX   0
C30   1    0.078078   -0.018655    0.895157    11.00000    0.06237    0.04879 =
         0.03394   -0.00311    0.00011    0.00230
C31   1    0.097808    0.099632    0.931153    11.00000    0.04134    0.06178 =
         0.03521   -0.00469   -0.00310   -0.00074
C19   1    0.435164    0.198846    0.386376    11.00000    0.05850    0.04938 =
         0.07215   -0.01626   -0.03261   -0.00358
AFIX 137
H19A  2    0.390891    0.183219    0.440010    11.00000   -1.50000
H19B  2    0.433314    0.162970    0.357255    11.00000   -1.50000
H19C  2    0.420728    0.246982    0.363261    11.00000   -1.50000
AFIX   0
C59   1    1.149709    0.399378    0.156943    11.00000    0.02849    0.06247 =
         0.05044    0.00231   -0.00816    0.00443
C55   1    1.299661    0.171378    0.253393    11.00000    0.05095    0.05306 =
         0.07812    0.00366   -0.01869    0.00690
AFIX  43
H55   2    1.328443    0.137498    0.279017    11.00000   -1.20000
AFIX   0
C80   1    0.874374    0.246809    0.320117    11.00000    0.05225    0.04006 =
         0.06027   -0.01343   -0.01621    0.01421
C54   1    1.269632    0.237361    0.278350    11.00000    0.03584    0.06298 =
         0.05906   -0.00269   -0.01397    0.00909
AFIX  43
H54   2    1.276337    0.246547    0.321686    11.00000   -1.20000
AFIX   0
C17   1    0.744617    0.413447    0.180846    11.00000    0.05675    0.07698 =
         0.05610   -0.02580   -0.01892    0.00215
AFIX 137
H17A  2    0.741632    0.370436    0.221125    11.00000   -1.50000
H17B  2    0.775513    0.401551    0.130138    11.00000   -1.50000
H17C  2    0.683298    0.427465    0.188583    11.00000   -1.50000
AFIX   0
C61   1    1.166947    0.313476    0.069359    11.00000    0.04404    0.09704 =
         0.04539   -0.00189   -0.01265   -0.01478
AFIX  43
H61   2    1.141552    0.348633    0.041679    11.00000   -1.20000
AFIX   0
C38   1    0.772956    0.048107    0.641470    11.00000    0.07712    0.05360 =
         0.05967   -0.00503   -0.01533    0.02767
C51   1    1.126232    0.479132    0.249389    11.00000    0.03239    0.04734 =
         0.09856   -0.01898   -0.01610    0.00495
AFIX  23
H51A  2    1.148264    0.521229    0.204269    11.00000   -1.20000
H51B  2    1.152299    0.486210    0.285231    11.00000   -1.20000
AFIX   0
C29   1    0.098785   -0.095370    0.892305    11.00000    0.08058    0.04578 =
         0.04786   -0.00745   -0.00558    0.01094
C42   1    1.053106    0.110453    0.575808    11.00000    0.08418    0.03808 =
         0.08080   -0.00072   -0.03639   -0.00580
AFIX  43
H42   2    1.114215    0.123800    0.562792    11.00000   -1.20000
AFIX   0
C28   1    0.053866   -0.135597    0.858869    11.00000    0.09883    0.04843 =
         0.06268   -0.00851   -0.00933   -0.00383
AFIX  43
H28   2    0.067425   -0.184832    0.855233    11.00000   -1.20000
AFIX   0
C27   1   -0.008886   -0.100584    0.832559    11.00000    0.10039    0.07246 =
         0.06243   -0.00701   -0.01541   -0.01409
AFIX  43
H27   2   -0.038343   -0.127015    0.812086    11.00000   -1.20000
AFIX   0
C12   1    0.751582    0.270699    0.641914    11.00000    0.06233    0.07285 =
         0.06822    0.02168   -0.04092   -0.00932
AFIX 137
H12A  2    0.716332    0.298872    0.680166    11.00000   -1.50000
H12B  2    0.790738    0.239029    0.660784    11.00000   -1.50000
H12C  2    0.710539    0.240377    0.633481    11.00000   -1.50000
AFIX   0
C26   1   -0.029703   -0.025406    0.835874    11.00000    0.07172    0.07073 =
         0.05170   -0.00521   -0.02019   -0.00315
AFIX  43
H26   2   -0.072152   -0.002590    0.817553    11.00000   -1.20000
AFIX   0
C35   1    0.163544   -0.127099    0.919271    11.00000    0.07815    0.06149 =
         0.05677   -0.00958    0.00174    0.00750
AFIX  43
H35   2    0.181381   -0.175287    0.914137    11.00000   -1.20000
AFIX   0
C34   1    0.200252   -0.088856    0.952460    11.00000    0.05791    0.07471 =
         0.06756    0.00640   -0.00021    0.01724
AFIX  43
H34   2    0.239946   -0.112566    0.973583    11.00000   -1.20000
AFIX   0
C37   1    0.650155    0.022390    0.603241    11.00000    0.04724    0.05415 =
         0.08300    0.00394   -0.00788    0.01284
AFIX  23
H37A  2    0.619543   -0.007430    0.656535    11.00000   -1.20000
H37B  2    0.642978   -0.004956    0.567909    11.00000   -1.20000
AFIX   0
C41   1    0.990110    0.097676    0.653250    11.00000    0.13943    0.05058 =
         0.06911   -0.01282   -0.05358    0.01263
AFIX  43
H41   2    1.009000    0.101634    0.692227    11.00000   -1.20000
AFIX   0
C40   1    0.897708    0.078744    0.673355    11.00000    0.09384    0.05295 =
         0.06224   -0.00724   -0.02928    0.01571
AFIX  43
H40   2    0.854953    0.072673    0.725389    11.00000   -1.20000
AFIX   0
C1    1    0.500000    0.500000    0.500000    10.50000    0.03884    0.04994 =
         0.03324   -0.01103   -0.02139    0.00296
O16   5    0.527486    0.533542    0.238476    11.00000    0.04526    0.09182 =
         0.04465   -0.02102   -0.01281    0.00769
O4    5    0.077231    0.325351    0.813638    11.00000    0.07713    0.03022 =
         0.05777   -0.00365   -0.00161   -0.00395
N4    4    0.390988    0.463512    0.217748    11.00000    0.04411    0.07954 =
         0.04131   -0.01355   -0.01371   -0.00297
O19   5    0.329231    0.572610    0.188690    11.00000    0.05911    0.07106 =
         0.09676   -0.02549   -0.01934    0.01442
C6    1    0.408337    0.231350    0.786425    11.00000    0.04040    0.06390 =
         0.04078    0.00618   -0.00776    0.00704
O18   5    0.459245    0.358532    0.246916    11.00000    0.09292    0.09546 =
         0.09121    0.02515   -0.05028    0.00182
C64   1    0.456396    0.511717    0.298201    11.00000    0.04779    0.06296 =
         0.03736   -0.01087   -0.01414    0.00402
C66   1    0.362837    0.515751    0.169584    11.00000    0.03169    0.07023 =
         0.05847   -0.01331   -0.01962    0.00101
C74   1    0.441350    0.381086    0.125923    11.00000    0.04456    0.05651 =
         0.05971   -0.00612   -0.00888   -0.00551
C73   1    0.432180    0.398150    0.201142    11.00000    0.07224    0.06525 =
         0.06073    0.00596   -0.03333   -0.01073
C67   1    0.372023    0.497352    0.096050    11.00000    0.03984    0.07484 =
         0.04456   -0.00312   -0.01681   -0.00337
C72   1    0.408693    0.428443    0.077892    11.00000    0.04204    0.08806 =
         0.03903   -0.01116   -0.00481   -0.02359
C84   1    0.279813    0.084390    0.650361    11.00000    0.05626    0.07468 =
         0.05610   -0.01193   -0.00701   -0.02089
O2    5    0.574788    0.540565    0.458623    10.50000    0.03642    0.04763 =
         0.03103   -0.00228   -0.00744   -0.00595
C9    1    0.358844    0.155259    0.801516    11.00000    0.08702    0.05748 =
         0.06760    0.00645   -0.02113    0.00031
AFIX 137
H9A   2    0.300509    0.163462    0.798509    11.00000   -1.50000
H9B   2    0.349065    0.126404    0.852921    11.00000   -1.50000
H9C   2    0.396138    0.128528    0.762515    11.00000   -1.50000
AFIX   0
C71   1    0.417170    0.412676    0.005660    11.00000    0.05470    0.13373 =
         0.05681   -0.02389   -0.01513   -0.03454
C7    1    0.351037    0.268927    0.849529    11.00000    0.12122    0.07906 =
         0.04762   -0.00911   -0.02186    0.01107
AFIX 137
H7A   2    0.375393    0.319426    0.837396    11.00000   -1.50000
H7B   2    0.351421    0.242283    0.898581    11.00000   -1.50000
H7C   2    0.288967    0.269552    0.853721    11.00000   -1.50000
AFIX   0
C62   1    1.191625    0.246504    0.047278    11.00000    0.05038    0.13382 =
         0.05597   -0.04034   -0.00839   -0.00400
AFIX  43
H62   2    1.180327    0.236133    0.006449    11.00000   -1.20000
AFIX   0
C56   1    1.287266    0.156036    0.191855    11.00000    0.06254    0.05361 =
         0.08310   -0.01513   -0.00419    0.01098
AFIX  43
H56   2    1.305189    0.110583    0.177714    11.00000   -1.20000
AFIX   0
O1    5    0.511592    0.430026    0.499446    10.50000    0.03932    0.03482 =
         0.04286    0.01167   -0.01584   -0.00989
C65   1    0.375813    0.476733    0.295024    11.00000    0.05474    0.13605 =
         0.04135   -0.02450   -0.01270   -0.02109
AFIX  23
H65A  2    0.358141    0.429174    0.333194    11.00000   -1.20000
H65B  2    0.324479    0.508764    0.310866    11.00000   -1.20000
AFIX   0
C63   1    1.231742    0.196106    0.083970    11.00000    0.05953    0.11091 =
         0.07171   -0.04542    0.00729   -0.01009
AFIX  43
H63   2    1.249828    0.152061    0.066637    11.00000   -1.20000
AFIX   0
C68   1    0.343827    0.544666    0.045703    11.00000    0.03442    0.12949 =
         0.06731    0.00369   -0.01917    0.00747
AFIX  43
H68   2    0.317206    0.588802    0.058197    11.00000   -1.20000
AFIX   0
O3    5    0.424682    0.526516    0.528727    10.50000    0.03345    0.08407 =
         0.06873   -0.04669   -0.02361    0.03454
C70   1    0.387760    0.464678   -0.043021    11.00000    0.07495    0.12129 =
         0.05223   -0.01020   -0.02907   -0.02320
AFIX  43
H70   2    0.391997    0.454087   -0.089653    11.00000   -1.20000
AFIX   0
N7    4    0.300237    0.142452    0.620941    11.00000    0.15672    0.09414 =
         0.11519    0.00711   -0.06904   -0.05899
C77   1    0.458761    0.343247   -0.010745    11.00000    0.08226    0.09046 =
         0.08342   -0.03051   -0.02717   -0.00865
AFIX  43
H77   2    0.466366    0.330436   -0.057299    11.00000   -1.20000
AFIX   0
C75   1    0.479497    0.315488    0.106352    11.00000    0.08946    0.06621 =
         0.11335   -0.01233   -0.02259   -0.00340
AFIX  43
H75   2    0.500822    0.283165    0.139504    11.00000   -1.20000
AFIX   0
C69   1    0.354896    0.526908   -0.026123    11.00000    0.06549    0.12129 =
         0.06863    0.01295   -0.04177   -0.01996
AFIX  43
H69   2    0.338113    0.560816   -0.061441    11.00000   -1.20000
AFIX   0
C85   1    0.248632    0.005458    0.689775    11.00000    0.10202    0.07051 =
         0.09164    0.00009   -0.02901    0.00105
AFIX   3
H85A  2    0.276782   -0.025732    0.652895    11.00000   -1.50000
H85B  2    0.182802   -0.000032    0.709045    11.00000   -1.50000
H85C  2    0.266062   -0.009262    0.733025    11.00000   -1.50000
AFIX   0
C8    1    0.500929    0.219773    0.782956    11.00000    0.06704    0.14234 =
         0.08079    0.02628   -0.03690    0.00755
AFIX 137
H8A   2    0.534983    0.194366    0.741735    11.00000   -1.50000
H8B   2    0.496813    0.189955    0.832413    11.00000   -1.50000
H8C   2    0.531865    0.267388    0.772441    11.00000   -1.50000
AFIX   0
C76   1    0.486204    0.297594    0.038402    11.00000    0.09278    0.07629 =
         0.11577   -0.04874   -0.01141   -0.00169
AFIX  43
H76   2    0.510502    0.252531    0.026810    11.00000   -1.20000
AFIX   0
O17   5    0.444744    0.517529    0.366063    11.00000    0.05396    0.09820 =
         0.04585   -0.01996   -0.01874   -0.00100
HKLF 4

REM  hy in P-1 #2
REM R1 =  0.0697 for   14017 Fo > 4sig(Fo)  and  0.0804 for all   17521 data
REM   1103 parameters refined using     31 restraints

END

WGHT      0.1344      0.0000

REM Highest difference peak  2.069,  deepest hole -2.268,  1-sigma level  0.219
Q1    1   0.5617  0.4036  0.3720  11.00000  0.05    2.07
Q2    1   0.6677  0.5865  0.3240  11.00000  0.05    1.90
Q3    1   0.2809  0.2185  0.6829  11.00000  0.05    1.63
Q4    1   0.3645  0.4206  0.4922  11.00000  0.05    1.61
Q5    1   0.7826  0.5925  0.3006  11.00000  0.05    1.60
Q6    1   0.5458  0.4193  0.5829  11.00000  0.05    1.60
Q7    1   0.6569  0.5746  0.4975  11.00000  0.05    1.57
Q8    1   0.5266  0.2137  0.6032  11.00000  0.05    1.56
Q9    1   0.4807  0.1451  0.6010  11.00000  0.05    1.50
Q10   1   0.3963  0.4102  0.4910  11.00000  0.05    1.49
Q11   1   0.6525  0.4955  0.4666  11.00000  0.05    1.48
Q12   1   0.3406  0.2867  0.6828  11.00000  0.05    1.47
Q13   1   0.7420  0.5075  0.5412  11.00000  0.05    1.46
Q14   1   0.5992  0.2681  0.4645  11.00000  0.05    1.46
Q15   1   0.6431  0.3238  0.3895  11.00000  0.05    1.44
Q16   1   0.3970  0.2198  0.5831  11.00000  0.05    1.43
Q17   1   0.8929  0.5166  0.3101  11.00000  0.05    1.42
Q18   1   0.3220  0.2944  0.7029  11.00000  0.05    1.40
Q19   1   0.7555  0.5044  0.5204  11.00000  0.05    1.39
Q20   1   0.8241  0.3576  0.3874  11.00000  0.05    1.39
Q21   1   0.7812  0.4933  0.3327  11.00000  0.05    1.39
Q22   1   0.3020  0.3551  0.5207  11.00000  0.05    1.38
Q23   1   0.7104  0.4270  0.5211  11.00000  0.05    1.37
Q24   1   0.4396  0.2829  0.5633  11.00000  0.05    1.34
Q25   1   0.7380  0.2600  0.4741  11.00000  0.05    1.33
Q26   1   0.7222  0.2661  0.5077  11.00000  0.05    1.33
Q27   1   0.2180  0.2739  0.6600  11.00000  0.05    1.30
Q28   1   0.8800  0.4275  0.3906  11.00000  0.05    1.28
Q29   1   0.6393  0.3471  0.5974  11.00000  0.05    1.27
Q30   1   0.6992  0.1930  0.4901  11.00000  0.05    1.26
Q31   1   0.9210  0.5819  0.3068  11.00000  0.05    1.26
Q32   1   0.3903  0.3518  0.6997  11.00000  0.05    1.23
Q33   1   0.5387  0.3249  0.5574  11.00000  0.05    1.22
Q34   1   0.5041  0.3447  0.5695  11.00000  0.05    1.22
Q35   1   0.4192  0.2267  0.6339  11.00000  0.05    1.22
Q36   1   0.5684  0.2887  0.6134  11.00000  0.05    1.22
Q37   1   0.8411  0.6557  0.2875  11.00000  0.05    1.20
Q38   1   0.4681  0.3439  0.5106  11.00000  0.05    1.20
Q39   1   0.4335  0.2725  0.5095  11.00000  0.05    1.20
Q40   1   0.2175  0.2995  0.7033  11.00000  0.05    1.18
Q41   1   0.6225  0.3495  0.6204  11.00000  0.05    1.17
Q42   1   0.6029  0.3493  0.6377  11.00000  0.05    1.14
Q43   1   0.5443  0.5831  0.3073  11.00000  0.05    1.13
Q44   1   0.2294  0.3584  0.6587  11.00000  0.05    1.12
Q45   1   0.8047  0.4996  0.3723  11.00000  0.05    1.12
Q46   1   0.7338  0.2521  0.4306  11.00000  0.05    1.10
Q47   1   0.6610  0.3327  0.4524  11.00000  0.05    1.10
Q48   1   0.5535  0.4070  0.4175  11.00000  0.05    1.09
Q49   1   0.4098  0.2791  0.5117  11.00000  0.05    1.08
Q50   1   0.7848  0.4193  0.3331  11.00000  0.05    1.06
Q51   1   0.5957  0.5013  0.5398  11.00000  0.05    1.06
Q52   1   0.5231  0.1973  0.5480  11.00000  0.05    1.03
Q53   1   0.6158  0.3313  0.5510  11.00000  0.05    1.02
Q54   1   0.8809  0.4115  0.3345  11.00000  0.05    1.02
Q55   1   0.6642  0.5204  0.5416  11.00000  0.05    1.01
Q56   1   0.5813  0.4764  0.3345  11.00000  0.05    0.99
Q57   1   0.7611  0.4166  0.3666  11.00000  0.05    0.99
Q58   1   0.5706  0.5858  0.3360  11.00000  0.05    0.98
Q59   1   0.6946  0.3868  0.3756  11.00000  0.05    0.97
Q60   1   0.5980  0.2852  0.5158  11.00000  0.05    0.94
Q61   1   0.4776  0.2858  0.4677  11.00000  0.05    0.94
Q62   1   0.6569  0.4279  0.4174  11.00000  0.05    0.92
Q63   1   0.4392  0.3667  0.5371  11.00000  0.05    0.91
Q64   1   0.4019  0.1060  0.6268  11.00000  0.05    0.91
Q65   1   0.6221  0.4640  0.3744  11.00000  0.05    0.90
Q66   1   0.5013  0.2647  0.4055  11.00000  0.05    0.89
Q67   1   0.4012  0.3823  0.5512  11.00000  0.05    0.88
Q68   1   0.3406  0.3357  0.4928  11.00000  0.05    0.88
Q69   1   0.8826  0.5958  0.3421  11.00000  0.05    0.88
Q70   1   0.6569  0.3837  0.3319  11.00000  0.05    0.87
Q71   1   0.4310  0.2710  0.6625  11.00000  0.05    0.87
Q72   1   0.6212  0.5042  0.3060  11.00000  0.05    0.87
Q73   1   0.8944  0.5714  0.2553  11.00000  0.05    0.86
Q74   1   0.4826  0.2722  0.4211  11.00000  0.05    0.85
Q75   1   0.6590  0.4965  0.3020  11.00000  0.05    0.84
Q76   1   0.6789  0.2155  0.4321  11.00000  0.05    0.84
Q77   1   0.4729  0.2645  0.6355  11.00000  0.05    0.83
Q78   1   0.5957  0.4830  0.3163  11.00000  0.05    0.81
Q79   1   0.3616  0.3685  0.5966  11.00000  0.05    0.80
Q80   1   0.7812  0.3823  0.5512  11.00000  0.05    0.80
Q81   1   0.6582  0.5120  0.3160  11.00000  0.05    0.79
Q82   1   0.6990  0.2949  0.3837  11.00000  0.05    0.79
Q83   1   0.4211  0.2841  0.4387  11.00000  0.05    0.79
Q84   1   0.6006  0.1618  0.5076  11.00000  0.05    0.77
Q85   1   0.5380  0.5084  0.4919  11.00000  0.05    0.76
Q86   1   0.7637  0.4804  0.4580  11.00000  0.05    0.75
Q87   1   0.1771  0.3693  0.5470  11.00000  0.05    0.74
Q88   1   0.2408  0.3189  0.5801  11.00000  0.05    0.73
Q89   1   0.4817  0.1493  0.5381  11.00000  0.05    0.72
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   3  -8   3 389.296 134.559   1
   3  -8   4 133.895 146.164   4
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   3  -8   4-15.6315 110.728   1
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   3  -7  -9 5701.41 734.725   9
   3  -7  -9 7466.02 731.080  14
   3  -7  -8 7903.07 853.968  14
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   3  -7  -7 5118.38 545.215  14
   3  -7  -6 1450.64 155.526  14
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   3  -3   5 26473.8 2980.76   3
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   3   3   6 13810.5 1506.71   3
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   3   5   2 16881.9 1810.13   2
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   3   5   4 34047.1 3646.72   2
   3   5   4 33220.5 3681.58   4
   3   5   5 28022.5 3148.70   3
   3   5   5 31725.7 3173.93   4
   3   5   6 15443.3 1555.78   4
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   3   5   7 7941.05 975.894   3
   3   5   7 10990.4 1007.22   4
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   3   6  -3 9590.44 1018.63   4
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   3   6  -2 24872.7 2608.74   2
   3   6  -2 30300.8 2677.73   1
   3   6  -1 12474.1 1573.35   1
   3   6  -1 11585.3 1569.77   4
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   3   6   1 27046.5 3063.11   1
   3   6   2 24780.0 2699.03   1
   3   6   2 24796.5 2681.38   2
   3   6   3 114.393 116.933   4
   3   6   3 148.624 46.8978   2
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   3   6   4 1367.55 206.789   4
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   3   6   5 2591.90 273.213   2
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   3   6   6 2951.72 367.992   3
   3   6   6 4206.45 419.897   4
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   3   6   8 8138.54 707.913   4
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   4  -8   2 1340.32 262.542   4
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   4  -8   2 1665.28 218.791   1
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   4  -4  -2 8797.07 870.133   3
   4  -4  -2 9711.82 902.850   4
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   4  -4   4 15547.4 1657.48   4
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   4  -3  -9 12467.2 1421.44  14
   4  -3  -9 13945.2 1421.98  13
   4  -3  -8 769.771 97.1110  14
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   4  -3  -7 9352.55 1047.68  14
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   4  -3  -6 156.852 49.8575   2
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   4  -3  -5 4602.70 396.034   1
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   4  -2  -4 75828.8 6826.68   4
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   4  -2  -4 66857.1 6826.83   2
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   4  -2  -3 27215.3 2741.43   2
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   4  -2  -2 383.421 89.6780   4
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   4  -2   5 40191.0 4655.31   4
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   4  -2   6 55367.5 6015.65   3
   4  -2   6 53444.3 6014.08   4
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   4  -1  -6 1272.49 227.931   1
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   4  -1  -6 1303.14 155.771   2
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   4  -1  -5 6075.89 580.120   2
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   4  -1  -5 3787.04 558.692   4
   4  -1  -4 53204.8 4678.43   4
   4  -1  -4 46618.7 4684.06   2
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   4  -1  -3 42930.1 4278.15   4
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   4  -1  -2 21301.2 2355.51   4
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   4   0  -8 84.1263 26.4553  14
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   4   0  -5 3262.39 314.053   2
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   4   0  -2 6035.79 670.071   2
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   4   0   3 252.742 69.9424   3
   4   0   4 3161.37 368.543   4
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   4   1 -15 709.803 91.5978  14
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   4   1 -14 126.136 39.5476  14
   4   1 -13 781.680 90.0926  14
   4   1 -13 597.831 83.0227  13
   4   1 -12 457.874 72.5870   5
   4   1 -12 547.159 72.3529  14
   4   1 -12 478.911 66.2454  13
   4   1 -11 3255.44 390.699   5
   4   1 -11 3988.43 389.919  14
   4   1 -11 3372.90 386.033  13
   4   1 -10 5508.13 637.337   5
   4   1 -10 6315.25 635.582  14
   4   1 -10 5671.90 632.638  13
   4   1  -9 7715.56 774.512  15
   4   1  -9 6407.24 771.666   5
   4   1  -9 7431.65 769.625  14
   4   1  -9 6947.74 767.351  13
   4   1  -8 4246.60 497.183   5
   4   1  -8 4548.51 494.107  14
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   4   1  -8 4649.61 492.567  13
   4   1  -7 1320.04 165.720   5
   4   1  -7 1587.80 168.361  15
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   4   1  -6 3811.52 398.049  15
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   4   1  -6 3733.32 499.177   1
   4   1  -6 3338.21 424.023   2
   4   1  -5 2038.03 302.857   1
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   4   1  -5 1949.53 208.430   2
   4   1  -4 3608.89 580.668   1
   4   1  -4 5171.01 540.102   4
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   4   1  -3 26317.9 2303.78   4
   4   1  -3 20607.3 2341.50   1
   4   1  -3 18829.8 2292.36   2
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   4   1  -2 23553.5 2407.40   2
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   4   1   0 57742.5 6024.34   2
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   4   1   1 2631.12 278.422   2
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   4   1   5 36825.1 3974.27   3
   4   1   6 10386.5 1091.97   3
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   4   1   6 8067.95 1084.12   4
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   4   1   7 128.998 63.3867   4
   4   1   7 95.6347 65.8781   3
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   4   1   8 7931.23 941.060   4
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   4   1   8 9905.84 960.634   3
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   4   1   9 1232.21 185.383   3
   4   1   9 1101.01 160.028   4
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   4   1  10 213.676 70.7571   4
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   4   3  -4 36632.4 3473.17   1
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   4   3   4 22571.5 2444.73   3
   4   3   5 3918.34 447.140   3
   4   3   6 25128.6 2722.42   3
   4   3   7 1612.94 210.395   3
   4   3   8 28864.2 3133.82   3
   4   3   9 69513.6 7318.67   3
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   4   4   5 16927.2 1842.12   3
   4   4   6 3429.85 396.787   3
   4   4   7 11496.2 1264.26   3
   4   4   8 2228.83 280.031   3
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   4   5  -1 11024.8 1197.39   2
   4   5  -1 10709.8 1225.66   4
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   4   5   0 4564.81 568.833   4
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   4   5   1 7099.95 816.885   4
   4   5   1 6936.83 811.299   1
   4   5   2 47670.3 5056.97   2
   4   5   2 45252.7 5083.20   4
   4   5   3 32193.4 3466.79   2
   4   5   4 120.880 92.4627   4
   4   5   4 103.647 24.6150   2
   4   5   5 7649.47 847.736   3
   4   5   6 16189.0 1764.18   3
   4   5   7 2835.01 337.333   3
   4   5   8 12296.7 1405.52   3
   4   5   8 13505.6 1420.91   4
   4   5   9 4017.97 501.855   3
   4   5   9 4710.76 516.727   4
   4   5  10 2858.55 487.023   3
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   4   6  -6 2085.60 268.894  15
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   4   6   2 41525.7 4487.14   2
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   4   6   2 43902.4 4525.75   4
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   6   4  -1 21771.6 2271.41   2
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   6   4   2 50518.1 5157.30   2
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   6   4   3 26416.5 2840.54   2
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   7  -3   4-51.7077 79.4693   4
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   7   1   9 10.7573 66.9224   4
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   8  -1  -4 10007.6 1076.44   5
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   8  -1   1 18363.7 1988.58   5
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   8  -1   1 19870.9 2037.79   4
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   8  -1   2 14326.5 1471.25   3
   8  -1   2 13207.5 1478.25   4
   8  -1   3 197.647 86.7405   4
   8  -1   3 86.4049 64.9398   3
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   8  -1   5 3146.26 364.499   3
   8  -1   5 2641.72 373.626   4
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   8  -1   6 23560.2 2497.92   3
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   8  -1   6 22561.2 2507.45   4
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   8  -1   7 26518.3 3296.33   3
   8  -1   7 26986.0 3304.82   4
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   8   0 -10 34.1488 43.0386   5
   8   0 -10 35.5092 36.9153  14
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   8   0  -7 55.2552 44.1351   5
   8   0  -7 84.0434 33.5789  14
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   8   0  -5 54.2410 40.2574   5
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   8   0  -4 15146.7 1680.32   5
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   8   0  -4 16427.9 1676.75  14
   8   0  -3 13722.5 1456.47   5
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   9  -5  -4 146.194 40.1124  14
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TITL hy in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184  15.960213  18.326414  19.143531  77.2012  65.5531  87.6086
ZERR   22.00   0.000272   0.000458   0.000501   0.0022   0.0020   0.0017
LATT  1
SFAC C H N O
UNIT 242.00 220.00 22.00 22.00
TREF
HKLF 4
END
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    8    2    6      3.66      0.00
   18    7    6     -0.01      0.00
   16   12    6     -0.46      0.00
   14   15    6      1.14      0.00
   10   19    6      0.24      0.00
   -6   20    6      0.11      0.00
   -4   21    6     -0.18      0.00
    6   21    6      1.11      0.00
    3  -19    7     -0.04      0.00
    8  -18    7     -1.60      0.00
   13  -15    7     -0.33      0.00
   14  -14    7      1.05      0.00
    4  -11    7      3.33      0.00
   16  -11    7     -1.89      0.00
    4  -10    7      0.02      0.00
  -13   -5    7      0.28      0.00
    9   -5    7      2.39      0.00
   10   -5    7     -2.67      0.00
   11   -5    7     -4.85      0.00
   10   -4    7      4.34      0.00
   11   -4    7      4.66      0.00
   12   -4    7     -0.55      0.00
   13   -4    7     -0.31      0.00
   19   -1    7      0.11      0.00
  -14    0    7     -0.01      0.00
   19    0    7      1.38      0.00
   19    1    7      1.03      0.00
   19    2    7      0.95      0.00
  -14    5    7     -0.99      0.00
  -14    6    7     -0.91      0.00
  -13   10    7     -0.93      0.00
   17   10    7     -0.95      0.00
   15   14    7     -0.77      0.00
   -9   17    7      0.83      0.00
   -8   18    7      0.51      0.00
   -7   19    7     -1.33      0.00
   10   19    7     -1.73      0.00
    7  -18    8      0.90      0.00
   -4  -16    8      0.46      0.00
   -1  -14    8     -1.14      0.00
    6  -12    8     -2.94      0.00
    5  -11    8      3.27      0.00
   16  -11    8     -0.35      0.00
  -10  -10    8     -0.43      0.00
   17   -9    8     -0.48      0.00
  -11   -8    8      0.08      0.00
  -12   -6    8      0.04      0.00
   19   -2    8     -0.24      0.00
   19   -1    8     -0.77      0.00
   19    2    8      0.94      0.00
   19    3    8      1.00      0.00
  -13    8    8      1.10      0.00
    1    8    8      4.60      0.00
   18    8    8      0.35      0.00
   15   14    8     -1.32      0.00
  -10   15    8     -0.35      0.00
   12  -15    9     -0.39      0.00
   15  -12    9     -1.03      0.00
   17   -9    9     -0.16      0.00
   19   -2    9      0.49      0.00
   19   -1    9     -1.28      0.00
   19    3    9      0.57      0.00
    1    6    9      4.15      0.00
    2    7    9      3.65      0.00
   18    8    9     -0.09      0.00
  -10   14    9     -0.07      0.00
   -7   18    9     -0.45      0.00
   -4   20    9     -0.87      0.00
   -2   21    9      0.07      0.00
    6   21    9     -0.23      0.00
    2  -17   10      0.78      0.00
    3  -17   10     -0.26      0.00
    6  -17   10      1.05      0.00
   -1  -16   10      0.26      0.00
   -3  -15   10      0.29      0.00
  -10   -7   10      0.39      0.00
   18   -6   10      1.67      0.00
   19   -2   10      0.79      0.00
   19   -1   10     -0.53      0.00
  -12    0   10     -0.90      0.00
  -12    3   10      0.17      0.00
   19    3   10      0.57      0.00
   19    4   10     -0.64      0.00
  -12    6   10      0.40      0.00
  -12    7   10     -1.29      0.00
   15   10   10     -2.56      0.00
   17   11   10      0.45      0.00
  -10   13   10     -0.48      0.00
   -8   16   10      1.15      0.00
   -5   19   10      0.44      0.00
    6   21   10      1.28      0.00
    1  -16   11     -0.61      0.00
    2  -16   11      1.08      0.00
    8  -16   11     -0.03      0.00
   -3  -14   11     -0.77      0.00
   12  -14   11     -1.19      0.00
   17   -8   11     -0.38      0.00
   -9   -7   11     -0.55      0.00
  -10   -5   11      0.07      0.00
   18   -5   11      0.67      0.00
  -11   -1   11      0.80      0.00
   19   -1   11      0.21      0.00
   19    0   11      0.75      0.00
   19    2   11      0.90      0.00
   19    3   11      1.39      0.00
   19    4   11     -0.45      0.00
  -11    8   11      0.33      0.00
   17   11   11      0.42      0.00
   -8   15   11      0.44      0.00
   -4   19   11     -0.02      0.00
   -3   19   11      1.87      0.00
   10   19   11      0.85      0.00
   -2   20   11     -0.48      0.00
    8   20   11     -0.11      0.00
    1   21   11     -0.23      0.00
    4   21   11      0.24      0.00
    5   21   11     -1.38      0.00
    1  -15   12     -0.57      0.00
    9  -15   12     -0.01      0.00
   11  -14   12      1.33      0.00
   -3  -13   12      1.22      0.00
   -6  -10   12      0.60      0.00
   -8   -7   12      0.15      0.00
   -9   -5   12     -0.22      0.00
   18   -5   12      1.16      0.00
  -10   -2   12     -0.54      0.00
   19    0   12      1.77      0.00
   19    1   12      0.58      0.00
   19    2   12      0.81      0.00
   19    3   12      1.38      0.00
   18    8   12     -1.37      0.00
  -10    9   12      1.05      0.00
   -9   12   12      1.09      0.00
   -8   14   12     -1.15      0.00
   -3   19   12      0.10      0.00
   -2   19   12      1.85      0.00
   10   19   12      0.46      0.00
   -1   20   12     -0.87      0.00
    5  -15   13      0.24      0.00
    1  -14   13      0.06      0.00
   10  -14   13     -0.08      0.00
   13  -12   13     -0.39      0.00
   -4  -11   13     -1.67      0.00
   14  -11   13      1.10      0.00
   15  -10   13     -0.45      0.00
   -7   -7   13      0.96      0.00
   -8   -5   13      0.60      0.00
   18   -4   13      0.94      0.00
   18    8   13     -0.53      0.00
   -9   10   13      0.14      0.00
   -7   14   13     -0.12      0.00
   15   14   13      0.37      0.00
    0   17   13      2.23      0.00
   -2   18   13      0.39      0.00
   -1   18   13     -1.80      0.00
    0   18   13      1.45      0.00
   11   18   13     -0.07      0.00
   -2   19   13      1.28      0.00
   -1   19   13     -0.56      0.00
    0   19   13      1.36      0.00
    1   20   13      1.57      0.00
    7   20   13     -0.07      0.00
    4  -14   14     -0.53      0.00
    5  -14   14     -0.42      0.00
    6  -14   14     -0.07      0.00
    7  -14   14      0.72      0.00
    1  -13   14     -0.21      0.00
   10  -13   14     -1.05      0.00
   -1  -12   14     -0.40      0.00
   12  -12   14     -1.27      0.00
   17   -6   14      1.20      0.00
   -7   -5   14     -1.88      0.00
   18   -3   14      2.39      0.00
   -9    3   14     -0.03      0.00
   -9    4   14     -0.12      0.00
   -9    5   14      0.17      0.00
   18    7   14     -1.60      0.00
   -8   10   14     -0.54      0.00
   17   10   14     -2.46      0.00
   16   12   14      0.02      0.00
    3   13   14     -1.68      0.00
    2   15   14     -1.21      0.00
   14   15   14     -0.29      0.00
    1   16   14      0.55      0.00
   13   16   14      0.17      0.00
    0   17   14      0.10      0.00
    1   17   14      0.21      0.00
   12   17   14     -0.30      0.00
   -2   18   14     -0.06      0.00
   -1   18   14     -0.46      0.00
    0   18   14     -1.07      0.00
    1   18   14     -2.12      0.00
    0   19   14      0.84      0.00
    1   19   14      1.80      0.00
    2   19   14     -3.43      0.00
    3   20   14      1.66      0.00
    4   20   14      0.44      0.00
    5   20   14      1.60      0.00
    5  -13   15     -1.07      0.00
    6  -13   15      0.50      0.00
    7  -13   15     -0.87      0.00
    1  -12   15      1.01      0.00
   -2  -10   15      0.36      0.00
   13  -10   15     -0.16      0.00
   -3   -9   15      0.07      0.00
   16   -7   15     -0.70      0.00
   -5   -6   15     -0.62      0.00
   17   -5   15      0.74      0.00
   -7   -2   15      0.94      0.00
   18   -1   15      2.44      0.00
   -8    3   15      0.70      0.00
   -8    4   15     -0.12      0.00
   -8    5   15      0.35      0.00
   -8    6   15     -0.23      0.00
   18    6   15     -0.61      0.00
   -7   10   15     -0.80      0.00
   -5   14   15     -0.49      0.00
    3   14   15      0.09      0.00
    4   14   15      1.92      0.00
    2   15   15     -0.12      0.00
    3   15   15     -1.49      0.00
    1   16   15     -0.26      0.00
    2   16   15      0.43      0.00
    3   16   15     -5.32      0.00
    0   17   15      0.25      0.00
    1   17   15      0.73      0.00
    2   17   15      4.63      0.00
    3   17   15     -0.01      0.00
   -1   18   15     -0.44      0.00
    0   18   15     -1.40      0.00
    1   18   15     -2.63      0.00
    2   18   15     -0.08      0.00
    3   18   15      2.18      0.00
   10   18   15      0.24      0.00
    2   19   15     -2.44      0.00
    3   19   15     -0.06      0.00
    4   19   15     -0.08      0.00
    7   19   15      0.26      0.00
    5  -12   16     -0.72      0.00
    6  -12   16      0.42      0.00
    7  -12   16     -0.87      0.00
    2  -11   16      0.64      0.00
   10  -11   16      1.02      0.00
    0  -10   16      0.40      0.00
   -4   -6   16      0.45      0.00
   -5   -4   16      0.47      0.00
   -6   -2   16      0.09      0.00
   18    1   16     -0.82      0.00
   18    2   16     -0.38      0.00
   -7    3   16     -0.05      0.00
   18    3   16     -0.50      0.00
   -7    4   16     -0.56      0.00
   18    4   16     -0.55      0.00
   -7    5   16     -0.36      0.00
   -6   10   16     -0.03      0.00
   16   11   16      0.01      0.00
   -4   14   16      0.30      0.00
    3   14   16     -0.97      0.00
    4   14   16      1.21      0.00
    5   14   16     -3.23      0.00
   14   14   16     -0.45      0.00
    2   15   16      1.62      0.00
    3   15   16     -0.76      0.00
    4   15   16      4.83      0.00
    5   15   16     -2.53      0.00
    1   16   16     -1.03      0.00
    2   16   16      0.36      0.00
    3   16   16     -4.86      0.00
    4   16   16      3.69      0.00
    5   16   16     -1.19      0.00
   12   16   16     -1.34      0.00
   -1   17   16      1.52      0.00
    0   17   16      0.15      0.00
    1   17   16      0.23      0.00
    2   17   16      3.61      0.00
    3   17   16     -3.07      0.00
    4   17   16      0.93      0.00
    5   17   16     -1.12      0.00
    1   18   16     -1.65      0.00
    2   18   16      2.34      0.00
    3   18   16      0.45      0.00
    4   18   16      0.48      0.00
    5   18   16     -0.60      0.00
    9   18   16      0.49      0.00
    3  -10   17      0.80      0.00
   10  -10   17      0.16      0.00
    1   -9   17      0.30      0.00
   12   -9   17      1.69      0.00
   15   -6   17     -0.01      0.00
   -3   -5   17     -1.27      0.00
   16   -3   17      0.42      0.00
   17   -2   17      0.47      0.00
   -5   -1   17     -0.73      0.00
   17    7   17     -0.81      0.00
   -5   10   17     -0.04      0.00
   16   10   17      0.36      0.00
   -4   12   17      0.02      0.00
   15   12   17      0.33      0.00
    3   14   17     -0.81      0.00
    4   14   17     -0.93      0.00
    5   14   17     -2.32      0.00
    2   15   17      0.85      0.00
    3   15   17      0.96      0.00
    4   15   17      1.72      0.00
    5   15   17     -3.68      0.00
    6   15   17      0.74      0.00
    7   15   17     -0.43      0.00
    0   16   17     -1.90      0.00
    1   16   17      0.34      0.00
    2   16   17     -0.61      0.00
    3   16   17     -1.06      0.00
    4   16   17      3.51      0.00
    5   16   17     -2.06      0.00
    6   16   17      1.31      0.00
    7   16   17      1.33      0.00
    1   17   17      0.48      0.00
    2   17   17      0.68      0.00
    3   17   17     -2.47      0.00
    4   17   17      1.55      0.00
    5   17   17     -1.09      0.00
    6   17   17      0.07      0.00
    7   17   17      2.16      0.00
    4   18   17     -0.20      0.00
    5   18   17     -0.31      0.00
    6   18   17     -1.03      0.00
    4   -9   18     -0.02      0.00
   10   -9   18      0.41      0.00
    2   -8   18     -0.25      0.00
   13   -7   18     -1.10      0.00
   14   -6   18     -1.00      0.00
   15   -3   18      0.50      0.00
   16   -2   18     -0.91      0.00
   -4    0   18     -0.30      0.00
   17    1   18      1.18      0.00
   17    2   18     -0.18      0.00
   17    3   18     -0.27      0.00
   17    4   18     -0.63      0.00
   17    5   18     -0.65      0.00
   -4    9   18      0.32      0.00
   16    9   18      0.46      0.00
   15   11   18     -0.36      0.00
   -2   13   18     -0.08      0.00
    3   14   18     -0.41      0.00
    4   14   18     -1.50      0.00
    5   14   18      0.27      0.00
    6   14   18      2.53      0.00
    0   15   18     -0.15      0.00
    2   15   18     -0.28      0.00
    3   15   18      1.33      0.00
    4   15   18     -1.36      0.00
    5   15   18     -2.30      0.00
    6   15   18      1.34      0.00
    7   15   18     -0.08      0.00
    8   15   18     -1.39      0.00
    9   15   18      1.81      0.00
    2   16   18     -0.93      0.00
    3   16   18      1.21      0.00
    4   16   18      1.34      0.00
    5   16   18     -1.91      0.00
    6   16   18      0.78      0.00
    7   16   18      0.78      0.00
    8   16   18     -2.85      0.00
    9   16   18     -0.05      0.00
   10   16   18     -0.02      0.00
    4   17   18      1.27      0.00
    5   17   18     -0.49      0.00
    6   17   18      0.17      0.00
    7   17   18      1.94      0.00
    6   -8   19      0.29      0.00
    7   -8   19     -0.68      0.00
    8   -8   19      0.26      0.00
    3   -7   19     -0.12      0.00
   11   -7   19      0.10      0.00
   -1   -3   19      0.55      0.00
   -2   -1   19      0.62      0.00
   16    0   19      1.11      0.00
   -3    2   19     -0.12      0.00
   -3    3   19     -0.84      0.00
   16    4   19     -0.66      0.00
   16    6   19      0.09      0.00
   -3    7   19      0.33      0.00
   16    7   19     -0.43      0.00
   -1   12   19     -0.15      0.00
    4   13   19      0.88      0.00
    2   14   19     -0.73      0.00
    3   14   19     -0.29      0.00
    4   14   19     -0.49      0.00
    5   14   19      1.84      0.00
    6   14   19      0.71      0.00
    2   15   19     -0.15      0.00
    3   15   19      0.32      0.00
    4   15   19     -1.47      0.00
    5   15   19     -0.22      0.00
    6   15   19      0.87      0.00
    7   15   19      0.39      0.00
    8   15   19     -1.01      0.00
    9   15   19      2.63      0.00
   10   15   19     -1.04      0.00
    5   16   19     -0.92      0.00
    6   16   19      0.54      0.00
    7   16   19      0.10      0.00
    5   -6   20      0.11      0.00
    6   -6   20     -0.55      0.00
    9   -6   20     -0.64      0.00
    3   -5   20      0.80      0.00
    2   -4   20     -0.62      0.00
    1   -3   20      0.57      0.00
   14   -2   20      0.29      0.00
   15    0   20     -1.31      0.00
   -1    1   20     -1.33      0.00
   15    7   20     -0.04      0.00
   -1    9   20     -0.87      0.00
    0   11   20      0.10      0.00
   13   11   20      1.73      0.00
    1   12   20     -0.27      0.00
    2   13   20     -0.81      0.00
    3   13   20      0.36      0.00
    4   13   20     -0.26      0.00
    5   13   20      0.01      0.00
   11   13   20      2.14      0.00
    3   14   20      0.19      0.00
    4   14   20      0.09      0.00
    5   14   20      1.50      0.00
    6   14   20     -0.68      0.00
    7   14   20      0.35      0.00
   10   14   20     -2.17      0.00
    6   -4   21      0.07      0.00
    7   -4   21     -0.88      0.00
    8   -4   21      0.56      0.00
    9   -4   21     -1.50      0.00
    4   -3   21      0.49      0.00
   11   -3   21      0.13      0.00
    3   -2   21     -1.01      0.00
   12   -2   21      0.27      0.00
    2   -1   21      1.30      0.00
   13   -1   21      0.48      0.00
    1    1   21     -0.10      0.00
   14    1   21     -0.12      0.00
   14    2   21     -0.57      0.00
   14    6   21     -0.91      0.00
   14    7   21     -0.42      0.00
    1    9   21     -0.27      0.00
   13    9   21      0.01      0.00
    4   12   21     -0.48      0.00
   10   12   21     -1.67      0.00
    5   13   21     -0.06      0.00
    6   13   21     -1.48      0.00
    7   13   21      0.19      0.00
    8   13   21     -0.36      0.00
    6   -1   22     -0.46      0.00
    9   -1   22     -0.08      0.00
   10   -1   22     -0.43      0.00
    5    0   22      0.52      0.00
   11    0   22      1.67      0.00
    4    1   22     -0.07      0.00
   12    1   22     -0.40      0.00
    3    2   22     -0.40      0.00
   12    2   22     -1.22      0.00
    3    3   22      0.90      0.00
    3    7   22     -1.58      0.00
   12    7   22     -0.25      0.00
    3    8   22      0.12      0.00
    4    9   22      1.20      0.00
   11    9   22      1.71      0.00
    5   10   22     -0.43      0.00
   10   10   22     -0.40      0.00
    7   11   22     -1.32      0.00
    8   11   22     -0.56      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 -0.500  0.000  0.000       823       192 ' '
   2  0.205  0.743  0.816         6         0 ' '
   3  0.795  0.257  0.184         6         0 ' '
# 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
    1    0    0     3.046
    1    0    1     3.077
    1    1    1     3.683
    2    0    2     6.163
_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, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag8 Ag 0.82024(4) 0.42499(3) 0.37464(3) 0.04362(16) Uani 1 1 d . . .
Ag5 Ag 0.67194(4) 0.26501(3) 0.47164(3) 0.04558(16) Uani 1 1 d . . .
Ag7 Ag 0.61971(4) 0.39625(3) 0.37747(3) 0.04813(16) Uani 1 1 d . . .
Ag4 Ag 0.56622(4) 0.34887(4) 0.59843(3) 0.04839(17) Uani 1 1 d . . .
Ag2 Ag 0.39627(4) 0.34298(4) 0.50162(3) 0.04769(16) Uani 1 1 d . . .
Ag9 Ag 0.84716(4) 0.58612(3) 0.29922(3) 0.04829(16) Uani 1 1 d . . .
Ag6 Ag 0.69496(4) 0.49920(4) 0.50906(4) 0.05306(18) Uani 1 1 d . . .
Ag3 Ag 0.47054(4) 0.21188(4) 0.58739(3) 0.04903(17) Uani 1 1 d . . .
Ag1 Ag 0.27122(4) 0.28449(4) 0.67131(4) 0.05395(18) Uani 1 1 d . . .
Ag10 Ag 0.61604(4) 0.57696(4) 0.30617(4) 0.05478(18) Uani 1 1 d . . .
S2 S 0.41543(12) 0.28808(11) 0.69007(10) 0.0401(4) Uani 1 1 d . . .
S1 S 0.23703(11) 0.37548(10) 0.56830(10) 0.0375(4) Uani 1 1 d . . .
S5 S 0.74295(11) 0.49088(11) 0.28794(9) 0.0381(4) Uani 1 1 d . . .
S3 S 0.73313(11) 0.36358(10) 0.51551(10) 0.0375(4) Uani 1 1 d . . .
S4 S 0.53155(12) 0.27423(10) 0.44098(10) 0.0384(4) Uani 1 1 d . . .
O12 O 0.9749(4) 0.4182(3) 0.3158(3) 0.0491(13) Uani 1 1 d . . .
O8 O 0.5192(4) 0.0932(4) 0.6194(4) 0.0590(16) Uani 1 1 d . . .
O5 O 0.1501(4) 0.2242(4) 0.7770(3) 0.0558(15) Uani 1 1 d . . .
O9 O 0.6558(5) 0.1554(4) 0.5672(4) 0.0618(16) Uani 1 1 d . . .
O14 O 1.2017(5) 0.3727(5) 0.3238(4) 0.0671(18) Uani 1 1 d . . .
O6 O 0.1349(5) 0.1365(4) 0.9570(4) 0.0666(17) Uani 1 1 d . . .
O7 O -0.0589(5) 0.1256(4) 0.8402(4) 0.0675(18) Uani 1 1 d . . .
O13 O 0.9912(5) 0.5426(4) 0.2948(5) 0.073(2) Uani 1 1 d . . .
N3 N 1.1589(4) 0.4098(4) 0.2228(4) 0.0484(16) Uani 1 1 d . . .
C50 C 1.0194(5) 0.4786(5) 0.2915(5) 0.0453(18) Uani 1 1 d . . .
O15 O 1.1166(4) 0.4488(5) 0.1226(4) 0.075(2) Uani 1 1 d . . .
N9 N 0.8011(6) 0.2350(6) 0.3651(5) 0.071(2) Uani 1 1 d . . .
N1 N 0.0327(5) 0.1288(4) 0.9040(4) 0.0505(17) Uani 1 1 d . . .
O11 O 0.7805(5) 0.0358(5) 0.4553(5) 0.081(2) Uani 1 1 d . . .
C4 C 0.2006(6) 0.2817(5) 0.4896(5) 0.0500(19) Uani 1 1 d . . .
H4A H 0.2498 0.3086 0.4426 0.075 Uiso 1 1 calc R U .
H4B H 0.1579 0.2592 0.4759 0.075 Uiso 1 1 calc R U .
H4C H 0.2254 0.2432 0.5175 0.075 Uiso 1 1 calc R U .
O10 O 0.7136(5) 0.0390(5) 0.7070(4) 0.087(3) Uani 1 1 d . . .
C3 C 0.1128(5) 0.4001(5) 0.5014(5) 0.0489(19) Uani 1 1 d . . .
H3A H 0.0792 0.4304 0.5379 0.073 Uiso 1 1 calc R U .
H3B H 0.0725 0.3808 0.4832 0.073 Uiso 1 1 calc R U .
H3C H 0.1628 0.4301 0.4574 0.073 Uiso 1 1 calc R U .
C52 C 1.1961(5) 0.3588(5) 0.2663(5) 0.050(2) Uani 1 1 d . . .
C22 C 0.0891(5) 0.2569(5) 0.8227(4) 0.0478(19) Uani 1 1 d . . .
C44 C 0.9332(7) 0.0816(5) 0.5370(5) 0.056(2) Uani 1 1 d . . .
N2 N 0.7477(5) 0.0334(4) 0.5838(5) 0.064(2) Uani 1 1 d . . .
C53 C 1.2299(5) 0.2892(5) 0.2388(5) 0.0461(18) Uani 1 1 d . . .
C58 C 1.2181(5) 0.2765(5) 0.1721(4) 0.0454(18) Uani 1 1 d . . .
C43 C 1.0264(7) 0.1036(5) 0.5164(6) 0.059(2) Uani 1 1 d . . .
C21 C 0.5557(8) 0.1288(6) 0.4216(7) 0.066(3) Uani 1 1 d . . .
H21A H 0.6157 0.1339 0.4208 0.100 Uiso 1 1 calc R U .
H21B H 0.5560 0.0923 0.3924 0.100 Uiso 1 1 calc R U .
H21C H 0.5111 0.1128 0.4750 0.100 Uiso 1 1 calc R U .
C46 C 0.9053(7) 0.0724(5) 0.4796(5) 0.055(2) Uani 1 1 d . . .
C2 C 0.1509(5) 0.3356(5) 0.5419(5) 0.0413(16) Uani 1 1 d . . .
C47 C 0.9661(7) 0.0861(5) 0.4027(6) 0.061(2) Uani 1 1 d . . .
H47 H 0.9469 0.0812 0.3642 0.073 Uiso 1 1 calc R U .
C23 C 0.0191(6) 0.2078(5) 0.8991(5) 0.050(2) Uani 1 1 d . . .
H23A H 0.0240 0.2214 0.9435 0.060 Uiso 1 1 calc R U .
H23B H -0.0426 0.2177 0.9028 0.060 Uiso 1 1 calc R U .
C24 C -0.0082(6) 0.0924(5) 0.8681(5) 0.053(2) Uani 1 1 d . . .
C60 C 1.1791(5) 0.3296(6) 0.1319(4) 0.051(2) Uani 1 1 d . . .
C18 C 0.5307(6) 0.2042(5) 0.3842(5) 0.0476(18) Uani 1 1 d . . .
C8CA C 0.0749(6) 0.2933(5) 0.6190(5) 0.053(2) Uani 1 1 d . . .
H8CA H 0.1006 0.2529 0.6437 0.079 Uiso 1 1 calc R U .
H8CB H 0.0280 0.2735 0.6081 0.079 Uiso 1 1 calc R U .
H8CC H 0.0485 0.3269 0.6534 0.079 Uiso 1 1 calc R U .
C13 C 0.8825(7) 0.2814(7) 0.5106(6) 0.066(3) Uani 1 1 d . . .
H13A H 0.8525 0.2436 0.5000 0.098 Uiso 1 1 calc R U .
H13B H 0.9214 0.2582 0.5352 0.098 Uiso 1 1 calc R U .
H13C H 0.9192 0.3157 0.4620 0.098 Uiso 1 1 calc R U .
C45 C 0.8071(7) 0.0466(6) 0.5025(6) 0.063(2) Uani 1 1 d . . .
C48 C 1.0600(7) 0.1081(6) 0.3814(6) 0.065(3) Uani 1 1 d . . .
H48 H 1.1023 0.1159 0.3290 0.078 Uiso 1 1 calc R U .
C32 C 0.1214(6) 0.0202(5) 0.9273(5) 0.050(2) Uani 1 1 d . . .
C10 C 0.8101(5) 0.3240(4) 0.5652(5) 0.0409(16) Uani 1 1 d . . .
C36 C 0.6051(7) 0.0965(6) 0.5967(5) 0.059(2) Uani 1 1 d . . .
C15 C 0.7883(7) 0.5480(6) 0.1325(5) 0.064(3) Uani 1 1 d . . .
H15A H 0.7244 0.5581 0.1476 0.095 Uiso 1 1 calc R U .
H15B H 0.8149 0.5427 0.0789 0.095 Uiso 1 1 calc R U .
H15C H 0.8202 0.5887 0.1371 0.095 Uiso 1 1 calc R U .
C14 C 0.7965(6) 0.4770(5) 0.1850(4) 0.0486(19) Uani 1 1 d . . .
C11 C 0.8530(7) 0.3893(6) 0.5778(7) 0.062(2) Uani 1 1 d . . .
H11A H 0.8849 0.4238 0.5282 0.093 Uiso 1 1 calc R U .
H11B H 0.8957 0.3711 0.6003 0.093 Uiso 1 1 calc R U .
H11C H 0.8055 0.4142 0.6130 0.093 Uiso 1 1 calc R U .
C81 C 0.9684(6) 0.2675(6) 0.2617(7) 0.072(3) Uani 1 1 d . . .
H81A H 0.9676 0.2920 0.2122 0.107 Uiso 1 1 calc R U .
H81B H 1.0026 0.2233 0.2557 0.107 Uiso 1 1 calc R U .
H81C H 0.9970 0.3009 0.2786 0.107 Uiso 1 1 calc R U .
C57 C 1.2476(6) 0.2078(6) 0.1486(5) 0.059(2) Uani 1 1 d . . .
C16 C 0.8959(6) 0.4615(7) 0.1665(5) 0.062(3) Uani 1 1 d . . .
H16A H 0.9266 0.5039 0.1694 0.093 Uiso 1 1 calc R U .
H16B H 0.9253 0.4525 0.1143 0.093 Uiso 1 1 calc R U .
H16C H 0.8992 0.4181 0.2038 0.093 Uiso 1 1 calc R U .
C33 C 0.1810(7) -0.0135(6) 0.9567(5) 0.062(2) Uani 1 1 d . . .
H33 H 0.2085 0.0123 0.9791 0.075 Uiso 1 1 calc R U .
C25 C 0.0134(6) 0.0137(5) 0.8664(5) 0.054(2) Uani 1 1 d . . .
C39 C 0.8698(7) 0.0692(5) 0.6181(5) 0.058(2) Uani 1 1 d . . .
C20 C 0.6033(6) 0.2305(7) 0.3002(6) 0.062(3) Uani 1 1 d . . .
H20A H 0.5861 0.2765 0.2756 0.093 Uiso 1 1 calc R U .
H20B H 0.6076 0.1931 0.2710 0.093 Uiso 1 1 calc R U .
H20C H 0.6619 0.2383 0.3011 0.093 Uiso 1 1 calc R U .
C49 C 1.0874(7) 0.1175(5) 0.4362(6) 0.059(2) Uani 1 1 d . . .
H49 H 1.1482 0.1335 0.4210 0.071 Uiso 1 1 calc R U .
C30 C 0.0781(7) -0.0187(5) 0.8952(4) 0.056(2) Uani 1 1 d . . .
C31 C 0.0978(6) 0.0996(6) 0.9312(4) 0.051(2) Uani 1 1 d . . .
C19 C 0.4352(6) 0.1988(6) 0.3864(6) 0.057(2) Uani 1 1 d . . .
H19A H 0.3909 0.1832 0.4400 0.086 Uiso 1 1 calc R U .
H19B H 0.4333 0.1630 0.3573 0.086 Uiso 1 1 calc R U .
H19C H 0.4207 0.2470 0.3633 0.086 Uiso 1 1 calc R U .
C59 C 1.1497(5) 0.3994(5) 0.1569(5) 0.053(2) Uani 1 1 d . . .
C55 C 1.2997(7) 0.1714(6) 0.2534(7) 0.067(3) Uani 1 1 d . . .
H55 H 1.3284 0.1375 0.2790 0.080 Uiso 1 1 calc R U .
C80 C 0.8744(6) 0.2468(5) 0.3201(5) 0.053(2) Uani 1 1 d . . .
C54 C 1.2696(6) 0.2374(6) 0.2783(6) 0.057(2) Uani 1 1 d . . .
H54 H 1.2763 0.2465 0.3217 0.068 Uiso 1 1 calc R U .
C17 C 0.7446(7) 0.4134(6) 0.1808(6) 0.063(2) Uani 1 1 d . . .
H17A H 0.7416 0.3704 0.2211 0.094 Uiso 1 1 calc R U .
H17B H 0.7755 0.4016 0.1301 0.094 Uiso 1 1 calc R U .
H17C H 0.6833 0.4275 0.1886 0.094 Uiso 1 1 calc R U .
C61 C 1.1669(6) 0.3135(7) 0.0694(5) 0.066(3) Uani 1 1 d . . .
H61 H 1.1416 0.3486 0.0417 0.079 Uiso 1 1 calc R U .
C38 C 0.7730(8) 0.0481(6) 0.6415(6) 0.070(3) Uani 1 1 d . . .
C51 C 1.1262(6) 0.4791(5) 0.2494(7) 0.063(3) Uani 1 1 d . . .
H51A H 1.1483 0.5212 0.2043 0.075 Uiso 1 1 calc R U .
H51B H 1.1523 0.4862 0.2852 0.075 Uiso 1 1 calc R U .
C29 C 0.0988(8) -0.0954(6) 0.8923(5) 0.066(3) Uani 1 1 d . . .
C42 C 1.0531(8) 0.1105(5) 0.5758(7) 0.069(3) Uani 1 1 d . . .
H42 H 1.1142 0.1238 0.5628 0.083 Uiso 1 1 calc R U .
C28 C 0.0539(9) -0.1356(6) 0.8589(6) 0.079(3) Uani 1 1 d . . .
H28 H 0.0674 -0.1848 0.8552 0.094 Uiso 1 1 calc R U .
C27 C -0.0089(10) -0.1006(8) 0.8326(7) 0.086(4) Uani 1 1 d . . .
H27 H -0.0383 -0.1270 0.8121 0.103 Uiso 1 1 calc R U .
C12 C 0.7516(7) 0.2707(6) 0.6419(6) 0.069(3) Uani 1 1 d . . .
H12A H 0.7163 0.2989 0.6802 0.104 Uiso 1 1 calc R U .
H12B H 0.7907 0.2390 0.6608 0.104 Uiso 1 1 calc R U .
H12C H 0.7105 0.2404 0.6335 0.104 Uiso 1 1 calc R U .
C26 C -0.0297(8) -0.0254(7) 0.8359(6) 0.068(3) Uani 1 1 d . . .
H26 H -0.0722 -0.0026 0.8176 0.081 Uiso 1 1 calc R U .
C35 C 0.1635(8) -0.1271(7) 0.9193(6) 0.076(3) Uani 1 1 d . . .
H35 H 0.1814 -0.1753 0.9141 0.092 Uiso 1 1 calc R U .
C34 C 0.2003(8) -0.0889(7) 0.9525(7) 0.080(4) Uani 1 1 d . . .
H34 H 0.2399 -0.1126 0.9736 0.096 Uiso 1 1 calc R U .
C37 C 0.6502(7) 0.0224(6) 0.6032(7) 0.072(3) Uani 1 1 d . . .
H37A H 0.6195 -0.0074 0.6565 0.086 Uiso 1 1 calc R U .
H37B H 0.6430 -0.0050 0.5679 0.086 Uiso 1 1 calc R U .
C41 C 0.9901(11) 0.0977(6) 0.6533(7) 0.083(4) Uani 1 1 d . . .
H41 H 1.0090 0.1016 0.6922 0.100 Uiso 1 1 calc R U .
C40 C 0.8977(9) 0.0787(6) 0.6734(6) 0.072(3) Uani 1 1 d . . .
H40 H 0.8550 0.0727 0.7254 0.087 Uiso 1 1 calc R U .
C1 C 0.5000 0.5000 0.5000 0.038(2) Uani 1 2 d S . P
O16 O 0.5275(4) 0.5335(4) 0.2385(3) 0.0617(17) Uani 1 1 d . . .
O4 O 0.0772(5) 0.3254(3) 0.8136(4) 0.0649(18) Uani 1 1 d . . .
N4 N 0.3910(5) 0.4635(5) 0.2177(4) 0.0562(19) Uani 1 1 d . . .
O19 O 0.3292(5) 0.5726(5) 0.1887(5) 0.079(2) Uani 1 1 d . . .
C6 C 0.4083(6) 0.2314(6) 0.7864(5) 0.055(2) Uani 1 1 d . . .
O18 O 0.4592(6) 0.3585(6) 0.2469(5) 0.097(3) Uani 1 1 d . . .
C64 C 0.4564(6) 0.5117(5) 0.2982(4) 0.051(2) Uani 1 1 d . . .
C66 C 0.3628(5) 0.5158(6) 0.1696(5) 0.053(2) Uani 1 1 d . . .
C74 C 0.4414(6) 0.3811(6) 0.1259(6) 0.059(2) Uani 1 1 d . . .
C73 C 0.4322(8) 0.3981(6) 0.2011(6) 0.067(3) Uani 1 1 d . . .
C67 C 0.3720(6) 0.4974(6) 0.0961(5) 0.055(2) Uani 1 1 d . . .
C72 C 0.4087(6) 0.4284(7) 0.0779(5) 0.060(3) Uani 1 1 d . . .
C84 C 0.2798(7) 0.0844(7) 0.6504(6) 0.068(3) Uani 1 1 d . U .
O2 O 0.5748(7) 0.5406(7) 0.4586(5) 0.041(2) Uani 0.5 1 d . . P
C9 C 0.3588(9) 0.1553(6) 0.8015(7) 0.078(3) Uani 1 1 d . . .
H9A H 0.3005 0.1635 0.7985 0.117 Uiso 1 1 calc R U .
H9B H 0.3491 0.1264 0.8529 0.117 Uiso 1 1 calc R U .
H9C H 0.3961 0.1285 0.7625 0.117 Uiso 1 1 calc R U .
C71 C 0.4172(7) 0.4127(9) 0.0057(6) 0.083(4) Uani 1 1 d . . .
C7 C 0.3510(10) 0.2689(8) 0.8495(6) 0.088(4) Uani 1 1 d . . .
H7A H 0.3754 0.3194 0.8374 0.132 Uiso 1 1 calc R U .
H7B H 0.3514 0.2423 0.8986 0.132 Uiso 1 1 calc R U .
H7C H 0.2890 0.2696 0.8537 0.132 Uiso 1 1 calc R U .
C62 C 1.1916(7) 0.2465(9) 0.0473(7) 0.081(4) Uani 1 1 d . . .
H62 H 1.1803 0.2361 0.0064 0.097 Uiso 1 1 calc R U .
C56 C 1.2873(7) 0.1560(6) 0.1919(7) 0.076(3) Uani 1 1 d . . .
H56 H 1.3052 0.1106 0.1777 0.091 Uiso 1 1 calc R U .
O1 O 0.5116(7) 0.4300(6) 0.4994(6) 0.043(2) Uani 0.5 1 d . . P
C65 C 0.3758(7) 0.4767(8) 0.2950(5) 0.078(4) Uani 1 1 d . . .
H65A H 0.3581 0.4292 0.3332 0.094 Uiso 1 1 calc R U .
H65B H 0.3245 0.5088 0.3109 0.094 Uiso 1 1 calc R U .
C63 C 1.2317(8) 0.1961(9) 0.0840(7) 0.088(4) Uani 1 1 d . . .
H63 H 1.2498 0.1521 0.0666 0.105 Uiso 1 1 calc R U .
C68 C 0.3438(6) 0.5447(9) 0.0457(6) 0.082(4) Uani 1 1 d . . .
H68 H 0.3172 0.5888 0.0582 0.099 Uiso 1 1 calc R U .
O3 O 0.4247(8) 0.5265(9) 0.5287(8) 0.057(3) Uani 0.5 1 d . . P
C70 C 0.3878(9) 0.4647(9) -0.0430(6) 0.083(3) Uani 1 1 d . U .
H70 H 0.3920 0.4541 -0.0897 0.099 Uiso 1 1 calc R U .
N7 N 0.3002(11) 0.1425(8) 0.6209(8) 0.121(5) Uani 1 1 d . U .
C77 C 0.4588(9) 0.3432(9) -0.0107(8) 0.086(3) Uani 1 1 d . U .
H77 H 0.4664 0.3304 -0.0573 0.103 Uiso 1 1 calc R U .
C75 C 0.4795(10) 0.3155(8) 0.1064(10) 0.097(4) Uani 1 1 d . . .
H75 H 0.5008 0.2832 0.1395 0.117 Uiso 1 1 calc R U .
C69 C 0.3549(8) 0.5269(9) -0.0261(7) 0.085(3) Uani 1 1 d . U .
H69 H 0.3381 0.5608 -0.0614 0.103 Uiso 1 1 calc R U .
C85 C 0.2486(10) 0.0055(8) 0.6898(9) 0.095(4) Uani 1 1 d . . .
H85A H 0.2768 -0.0257 0.6529 0.142 Uiso 1 1 d R U .
H85B H 0.1828 0.0000 0.7090 0.142 Uiso 1 1 d R U .
H85C H 0.2661 -0.0093 0.7330 0.142 Uiso 1 1 d R U .
C8 C 0.5009(9) 0.2198(10) 0.7830(8) 0.103(5) Uani 1 1 d . U .
H8A H 0.5350 0.1944 0.7417 0.155 Uiso 1 1 calc R U .
H8B H 0.4968 0.1900 0.8324 0.155 Uiso 1 1 calc R U .
H8C H 0.5319 0.2674 0.7724 0.155 Uiso 1 1 calc R U .
C76 C 0.4862(10) 0.2976(9) 0.0384(10) 0.101(4) Uani 1 1 d . U .
H76 H 0.5105 0.2525 0.0268 0.121 Uiso 1 1 calc R U .
O17 O 0.4447(4) 0.5175(5) 0.3661(4) 0.0659(18) 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
Ag8 0.0346(3) 0.0468(3) 0.0406(3) -0.0039(2) -0.0104(2) 0.0076(2)
Ag5 0.0362(3) 0.0453(3) 0.0521(3) -0.0076(2) -0.0174(2) 0.0065(2)
Ag7 0.0457(3) 0.0446(3) 0.0449(3) -0.0041(2) -0.0127(2) -0.0004(2)
Ag4 0.0317(3) 0.0574(4) 0.0462(3) -0.0112(3) -0.0063(2) -0.0018(2)
Ag2 0.0331(3) 0.0526(4) 0.0519(3) -0.0128(3) -0.0127(2) 0.0122(2)
Ag9 0.0474(3) 0.0388(3) 0.0524(3) -0.0113(2) -0.0142(3) 0.0040(2)
Ag6 0.0506(3) 0.0428(3) 0.0676(4) 0.0010(3) -0.0326(3) -0.0016(3)
Ag3 0.0448(3) 0.0465(3) 0.0474(3) -0.0098(2) -0.0120(2) 0.0108(2)
Ag1 0.0325(3) 0.0624(4) 0.0501(3) 0.0054(3) -0.0101(2) 0.0062(3)
Ag10 0.0503(3) 0.0533(4) 0.0540(3) -0.0127(3) -0.0161(3) 0.0174(3)
S2 0.0339(9) 0.0421(10) 0.0357(8) -0.0030(7) -0.0090(7) 0.0035(7)
S1 0.0280(8) 0.0398(9) 0.0416(8) -0.0071(7) -0.0124(7) 0.0013(7)
S5 0.0303(8) 0.0473(10) 0.0327(7) -0.0079(7) -0.0102(6) 0.0065(7)
S3 0.0277(8) 0.0390(9) 0.0410(8) -0.0024(7) -0.0132(7) 0.0041(6)
S4 0.0324(8) 0.0384(9) 0.0423(8) -0.0145(7) -0.0112(7) 0.0070(7)
O12 0.034(3) 0.051(4) 0.054(3) -0.011(3) -0.011(2) 0.012(2)
O8 0.044(3) 0.052(4) 0.067(4) -0.004(3) -0.014(3) 0.013(3)
O5 0.041(3) 0.056(4) 0.051(3) -0.002(3) -0.004(3) 0.002(3)
O9 0.062(4) 0.040(3) 0.071(4) 0.007(3) -0.025(3) -0.001(3)
O14 0.067(4) 0.080(5) 0.064(4) -0.028(4) -0.031(3) 0.005(3)
O6 0.067(4) 0.067(5) 0.059(4) -0.016(3) -0.019(3) -0.005(3)
O7 0.071(4) 0.062(4) 0.065(4) -0.007(3) -0.030(4) 0.011(3)
O13 0.052(4) 0.054(4) 0.124(6) -0.034(4) -0.042(4) 0.019(3)
N3 0.027(3) 0.049(4) 0.058(4) -0.009(3) -0.010(3) 0.010(3)
C50 0.035(4) 0.044(5) 0.062(5) -0.018(4) -0.023(4) 0.011(3)
O15 0.044(3) 0.085(5) 0.078(4) 0.012(4) -0.025(3) 0.007(3)
N9 0.052(5) 0.078(6) 0.060(4) -0.014(4) -0.002(4) 0.014(4)
N1 0.051(4) 0.043(4) 0.044(3) -0.004(3) -0.009(3) 0.004(3)
O11 0.061(4) 0.101(7) 0.083(5) -0.030(5) -0.027(4) 0.005(4)
C4 0.044(4) 0.057(5) 0.053(4) -0.019(4) -0.021(4) 0.005(4)
O10 0.073(5) 0.087(6) 0.059(4) 0.003(4) 0.004(4) 0.021(4)
C3 0.035(4) 0.055(5) 0.064(5) -0.015(4) -0.028(4) 0.010(3)
C52 0.032(4) 0.056(5) 0.050(4) -0.008(4) -0.007(3) -0.006(3)
C22 0.037(4) 0.052(5) 0.038(4) 0.003(3) -0.006(3) -0.003(3)
C44 0.066(5) 0.028(4) 0.060(5) -0.004(3) -0.016(4) 0.015(4)
N2 0.051(4) 0.045(4) 0.076(5) -0.007(4) -0.012(4) 0.015(3)
C53 0.028(4) 0.053(5) 0.049(4) -0.010(4) -0.010(3) 0.015(3)
C58 0.022(3) 0.056(5) 0.042(4) -0.005(3) 0.001(3) -0.002(3)
C43 0.064(6) 0.037(5) 0.069(5) -0.009(4) -0.023(5) 0.005(4)
C21 0.086(7) 0.043(5) 0.083(6) -0.026(5) -0.042(6) 0.007(5)
C46 0.063(5) 0.035(4) 0.061(5) -0.010(4) -0.021(4) 0.020(4)
C2 0.026(3) 0.046(4) 0.051(4) -0.010(3) -0.016(3) -0.001(3)
C47 0.065(6) 0.046(5) 0.062(5) -0.009(4) -0.019(5) 0.008(4)
C23 0.044(4) 0.040(4) 0.045(4) 0.002(3) -0.004(3) 0.000(3)
C24 0.044(4) 0.055(5) 0.039(4) -0.001(4) -0.003(3) 0.003(4)
C60 0.031(4) 0.073(6) 0.035(3) 0.000(4) -0.005(3) -0.008(4)
C18 0.046(4) 0.044(5) 0.056(4) -0.021(4) -0.020(4) 0.007(3)
C8CA 0.037(4) 0.055(5) 0.052(4) -0.005(4) -0.006(3) -0.017(4)
C13 0.053(5) 0.083(7) 0.076(6) -0.028(5) -0.039(5) 0.038(5)
C45 0.053(5) 0.052(6) 0.073(6) -0.008(5) -0.021(5) 0.006(4)
C48 0.061(6) 0.056(6) 0.055(5) -0.008(4) -0.002(4) -0.001(4)
C32 0.046(4) 0.049(5) 0.041(4) -0.005(3) -0.006(3) 0.002(4)
C10 0.030(3) 0.043(4) 0.051(4) -0.002(3) -0.023(3) 0.007(3)
C36 0.071(6) 0.050(5) 0.051(4) -0.002(4) -0.025(4) 0.015(4)
C15 0.067(6) 0.078(7) 0.041(4) -0.003(4) -0.022(4) 0.002(5)
C14 0.042(4) 0.066(6) 0.030(3) -0.011(3) -0.007(3) 0.008(4)
C11 0.052(5) 0.064(6) 0.085(6) -0.018(5) -0.043(5) 0.014(4)
C81 0.046(5) 0.052(6) 0.086(7) -0.018(5) 0.003(5) -0.002(4)
C57 0.041(4) 0.069(6) 0.057(5) -0.024(5) -0.005(4) 0.000(4)
C16 0.046(5) 0.094(8) 0.045(4) -0.030(5) -0.011(4) 0.013(5)
C33 0.057(5) 0.061(6) 0.047(4) 0.001(4) -0.005(4) -0.006(4)
C25 0.054(5) 0.058(5) 0.036(4) -0.009(4) -0.006(4) 0.004(4)
C39 0.074(6) 0.033(4) 0.058(5) -0.005(4) -0.022(5) 0.016(4)
C20 0.052(5) 0.079(7) 0.062(5) -0.038(5) -0.019(4) 0.003(5)
C49 0.054(5) 0.046(5) 0.065(5) 0.001(4) -0.019(4) 0.011(4)
C30 0.062(5) 0.049(5) 0.034(4) -0.003(3) 0.000(4) 0.002(4)
C31 0.041(4) 0.062(6) 0.035(3) -0.005(4) -0.003(3) -0.001(4)
C19 0.058(5) 0.049(5) 0.072(6) -0.016(4) -0.033(5) -0.004(4)
C59 0.028(4) 0.062(6) 0.050(4) 0.002(4) -0.008(3) 0.004(4)
C55 0.051(5) 0.053(6) 0.078(6) 0.004(5) -0.019(5) 0.007(4)
C80 0.052(5) 0.040(5) 0.060(5) -0.013(4) -0.016(4) 0.014(4)
C54 0.036(4) 0.063(6) 0.059(5) -0.003(4) -0.014(4) 0.009(4)
C17 0.057(5) 0.077(7) 0.056(5) -0.026(5) -0.019(4) 0.002(5)
C61 0.044(5) 0.097(8) 0.045(4) -0.002(5) -0.013(4) -0.015(5)
C38 0.077(7) 0.054(6) 0.060(5) -0.005(4) -0.015(5) 0.028(5)
C51 0.032(4) 0.047(5) 0.099(7) -0.019(5) -0.016(4) 0.005(3)
C29 0.081(7) 0.046(5) 0.048(4) -0.007(4) -0.006(5) 0.011(5)
C42 0.084(7) 0.038(5) 0.081(7) -0.001(4) -0.036(6) -0.006(5)
C28 0.099(9) 0.048(6) 0.063(6) -0.009(5) -0.009(6) -0.004(6)
C27 0.100(9) 0.072(8) 0.062(6) -0.007(6) -0.015(6) -0.014(7)
C12 0.062(6) 0.073(7) 0.068(6) 0.022(5) -0.041(5) -0.009(5)
C26 0.072(6) 0.071(7) 0.052(5) -0.005(5) -0.020(5) -0.003(5)
C35 0.078(7) 0.061(7) 0.057(5) -0.010(5) 0.002(5) 0.007(6)
C34 0.058(6) 0.075(8) 0.068(6) 0.006(6) 0.000(5) 0.017(5)
C37 0.047(5) 0.054(6) 0.083(7) 0.004(5) -0.008(5) 0.013(4)
C41 0.139(12) 0.051(6) 0.069(6) -0.013(5) -0.054(8) 0.013(7)
C40 0.094(8) 0.053(6) 0.062(6) -0.007(5) -0.029(6) 0.016(6)
C1 0.039(6) 0.050(7) 0.033(4) -0.011(4) -0.021(4) 0.003(5)
O16 0.045(3) 0.092(5) 0.045(3) -0.021(3) -0.013(3) 0.008(3)
O4 0.077(4) 0.030(3) 0.058(3) -0.004(3) -0.002(3) -0.004(3)
N4 0.044(4) 0.080(6) 0.041(3) -0.014(3) -0.014(3) -0.003(4)
O19 0.059(4) 0.071(5) 0.097(5) -0.025(4) -0.019(4) 0.014(4)
C6 0.040(4) 0.064(6) 0.041(4) 0.006(4) -0.008(3) 0.007(4)
O18 0.093(6) 0.095(7) 0.091(5) 0.025(5) -0.050(5) 0.002(5)
C64 0.048(5) 0.063(6) 0.037(4) -0.011(4) -0.014(3) 0.004(4)
C66 0.032(4) 0.070(6) 0.058(5) -0.013(4) -0.020(4) 0.001(4)
C74 0.045(5) 0.057(6) 0.060(5) -0.006(4) -0.009(4) -0.006(4)
C73 0.072(6) 0.065(7) 0.061(5) 0.006(5) -0.033(5) -0.011(5)
C67 0.040(4) 0.075(6) 0.045(4) -0.003(4) -0.017(4) -0.003(4)
C72 0.042(4) 0.088(7) 0.039(4) -0.011(4) -0.005(3) -0.024(5)
C84 0.056(5) 0.075(7) 0.056(5) -0.012(5) -0.007(4) -0.021(5)
O2 0.036(5) 0.048(7) 0.031(4) -0.002(4) -0.007(4) -0.006(5)
C9 0.087(8) 0.057(6) 0.068(6) 0.006(5) -0.021(6) 0.000(5)
C71 0.055(6) 0.134(12) 0.057(5) -0.024(6) -0.015(5) -0.035(7)
C7 0.121(10) 0.079(8) 0.048(5) -0.009(5) -0.022(6) 0.011(7)
C62 0.050(6) 0.134(12) 0.056(6) -0.040(7) -0.008(5) -0.004(7)
C56 0.063(6) 0.054(6) 0.083(7) -0.015(5) -0.004(5) 0.011(5)
O1 0.039(6) 0.035(6) 0.043(5) 0.012(4) -0.016(4) -0.010(4)
C65 0.055(5) 0.136(11) 0.041(4) -0.024(6) -0.013(4) -0.021(6)
C63 0.060(6) 0.111(11) 0.072(7) -0.045(7) 0.007(6) -0.010(7)
C68 0.034(5) 0.129(11) 0.067(6) 0.004(6) -0.019(4) 0.007(5)
O3 0.033(6) 0.084(11) 0.069(7) -0.047(8) -0.024(6) 0.035(7)
C70 0.075(6) 0.121(8) 0.052(5) -0.010(5) -0.029(4) -0.023(6)
N7 0.157(12) 0.094(8) 0.115(9) 0.007(7) -0.069(9) -0.059(9)
C77 0.082(5) 0.090(5) 0.083(5) -0.031(4) -0.027(4) -0.009(4)
C75 0.089(9) 0.066(8) 0.113(10) -0.012(7) -0.023(8) -0.003(6)
C69 0.065(6) 0.121(8) 0.069(5) 0.013(6) -0.042(5) -0.020(6)
C85 0.102(10) 0.071(8) 0.092(8) 0.000(7) -0.029(7) 0.001(7)
C8 0.067(7) 0.142(12) 0.081(7) 0.026(7) -0.037(6) 0.008(7)
C76 0.093(7) 0.076(7) 0.116(8) -0.049(6) -0.011(6) -0.002(6)
O17 0.054(4) 0.098(6) 0.046(3) -0.020(3) -0.019(3) -0.001(3)
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
O12 Ag8 S3 120.26(16) . .
O12 Ag8 S5 116.70(15) . .
S3 Ag8 S5 122.96(6) . .
O12 Ag8 Ag9 87.87(15) . .
S3 Ag8 Ag9 128.68(5) . .
S5 Ag8 Ag9 55.11(5) . .
O12 Ag8 Ag6 132.32(16) . .
S3 Ag8 Ag6 52.51(4) . .
S5 Ag8 Ag6 90.62(4) . .
Ag9 Ag8 Ag6 76.53(2) . .
O12 Ag8 Ag7 148.62(16) . .
S3 Ag8 Ag7 79.70(4) . .
S5 Ag8 Ag7 48.26(4) . .
Ag9 Ag8 Ag7 97.74(2) . .
Ag6 Ag8 Ag7 78.78(2) . .
O9 Ag5 N9 98.9(3) . .
O9 Ag5 S4 109.25(17) . .
N9 Ag5 S4 110.1(2) . .
O9 Ag5 S3 104.05(19) . .
N9 Ag5 S3 105.3(3) . .
S4 Ag5 S3 125.86(6) . .
O9 Ag5 Ag7 159.50(16) . .
N9 Ag5 Ag7 96.8(2) . .
S4 Ag5 Ag7 52.47(5) . .
S3 Ag5 Ag7 84.23(4) . .
O9 Ag5 Ag4 90.66(18) . .
N9 Ag5 Ag4 156.8(3) . .
S4 Ag5 Ag4 86.18(4) . .
S3 Ag5 Ag4 51.66(4) . .
Ag7 Ag5 Ag4 79.74(2) . .
O9 Ag5 Ag3 64.95(16) . .
N9 Ag5 Ag3 142.6(3) . .
S4 Ag5 Ag3 52.80(4) . .
S3 Ag5 Ag3 111.17(4) . .
Ag7 Ag5 Ag3 94.61(2) . .
Ag4 Ag5 Ag3 60.442(19) . .
O3 Ag7 S5 88.4(4) 2_666 .
O3 Ag7 O1 28.0(4) 2_666 .
S5 Ag7 O1 115.7(2) . .
O3 Ag7 S4 108.9(4) 2_666 .
S5 Ag7 S4 160.85(6) . .
O1 Ag7 S4 82.5(2) . .
O3 Ag7 Ag5 97.6(3) 2_666 .
S5 Ag7 Ag5 116.68(5) . .
O1 Ag7 Ag5 90.0(2) . .
S4 Ag7 Ag5 54.37(4) . .
O3 Ag7 Ag8 81.5(3) 2_666 .
S5 Ag7 Ag8 50.55(4) . .
O1 Ag7 Ag8 103.7(3) . .
S4 Ag7 Ag8 122.20(5) . .
Ag5 Ag7 Ag8 68.07(2) . .
O3 Ag7 Ag10 64.3(4) 2_666 .
S5 Ag7 Ag10 48.18(4) . .
O1 Ag7 Ag10 81.7(2) . .
S4 Ag7 Ag10 147.07(5) . .
Ag5 Ag7 Ag10 153.74(3) . .
Ag8 Ag7 Ag10 89.64(2) . .
S2 Ag4 S3 159.50(7) . .
S2 Ag4 O1 96.3(2) . .
S3 Ag4 O1 98.3(2) . .
S2 Ag4 Ag5 112.99(5) . .
S3 Ag4 Ag5 53.84(5) . .
O1 Ag4 Ag5 87.0(3) . .
S2 Ag4 Ag3 52.35(5) . .
S3 Ag4 Ag3 113.82(5) . .
O1 Ag4 Ag3 88.2(2) . .
Ag5 Ag4 Ag3 60.968(19) . .
S2 Ag4 Ag10 51.31(5) . 2_666
S3 Ag4 Ag10 148.01(5) . 2_666
O1 Ag4 Ag10 71.9(2) . 2_666
Ag5 Ag4 Ag10 150.16(3) . 2_666
Ag3 Ag4 Ag10 96.58(2) . 2_666
S2 Ag4 Ag6 149.05(5) . .
S3 Ag4 Ag6 50.96(5) . .
O1 Ag4 Ag6 69.6(2) . .
Ag5 Ag4 Ag6 94.21(2) . .
Ag3 Ag4 Ag6 148.06(3) . .
Ag10 Ag4 Ag6 97.74(2) 2_666 .
S4 Ag2 S1 162.50(7) . .
S4 Ag2 O1 82.9(3) . .
S1 Ag2 O1 113.9(3) . .
S4 Ag2 O2 116.0(2) . 2_666
S1 Ag2 O2 80.7(2) . 2_666
O1 Ag2 O2 33.2(4) . 2_666
S4 Ag2 Ag1 118.59(5) . .
S1 Ag2 Ag1 53.98(4) . .
O1 Ag2 Ag1 106.3(2) . .
O2 Ag2 Ag1 86.9(2) 2_666 .
S4 Ag2 Ag3 53.60(5) . .
S1 Ag2 Ag3 118.79(5) . .
O1 Ag2 Ag3 89.9(2) . .
O2 Ag2 Ag3 106.4(2) 2_666 .
Ag1 Ag2 Ag3 65.61(2) . .
S4 Ag2 Ag6 145.23(5) . 2_666
S1 Ag2 Ag6 49.51(4) . 2_666
O1 Ag2 Ag6 76.5(3) . 2_666
O2 Ag2 Ag6 50.3(3) 2_666 2_666
Ag1 Ag2 Ag6 94.17(2) . 2_666
Ag3 Ag2 Ag6 151.71(3) . 2_666
O4 Ag9 O13 89.7(3) 2_666 .
O4 Ag9 S5 114.6(2) 2_666 .
O13 Ag9 S5 115.32(18) . .
O4 Ag9 S1 120.39(16) 2_666 2_666
O13 Ag9 S1 106.7(2) . 2_666
S5 Ag9 S1 108.86(6) . 2_666
O4 Ag9 Ag8 145.86(16) 2_666 .
O13 Ag9 Ag8 72.01(19) . .
S5 Ag9 Ag8 54.18(4) . .
S1 Ag9 Ag8 92.82(5) 2_666 .
O4 Ag9 Ag1 78.28(16) 2_666 2_666
O13 Ag9 Ag1 141.52(18) . 2_666
S5 Ag9 Ag1 102.86(5) . 2_666
S1 Ag9 Ag1 53.32(4) 2_666 2_666
Ag8 Ag9 Ag1 133.40(3) . 2_666
O3 Ag6 S1 106.3(4) 2_666 2_666
O3 Ag6 O17 77.1(3) 2_666 2_666
S1 Ag6 O17 121.2(2) 2_666 2_666
O3 Ag6 O2 28.2(4) 2_666 .
S1 Ag6 O2 81.2(2) 2_666 .
O17 Ag6 O2 79.3(3) 2_666 .
O3 Ag6 S3 88.0(3) 2_666 .
S1 Ag6 S3 139.76(6) 2_666 .
O17 Ag6 S3 98.4(2) 2_666 .
O2 Ag6 S3 115.7(3) . .
O3 Ag6 Ag8 84.8(2) 2_666 .
S1 Ag6 Ag8 91.94(5) 2_666 .
O17 Ag6 Ag8 145.49(19) 2_666 .
O2 Ag6 Ag8 98.2(2) . .
S3 Ag6 Ag8 51.29(4) . .
O3 Ag6 Ag2 78.5(3) 2_666 2_666
S1 Ag6 Ag2 49.25(4) 2_666 2_666
O17 Ag6 Ag2 75.93(19) 2_666 2_666
O2 Ag6 Ag2 51.3(3) . 2_666
S3 Ag6 Ag2 166.25(5) . 2_666
Ag8 Ag6 Ag2 129.05(3) . 2_666
O3 Ag6 Ag4 60.6(4) 2_666 .
S1 Ag6 Ag4 166.14(5) 2_666 .
O17 Ag6 Ag4 54.25(19) 2_666 .
O2 Ag6 Ag4 85.0(2) . .
S3 Ag6 Ag4 49.28(4) . .
Ag8 Ag6 Ag4 91.27(2) . .
Ag2 Ag6 Ag4 119.67(2) 2_666 .
O8 Ag3 S2 118.17(18) . .
O8 Ag3 S4 116.55(16) . .
S2 Ag3 S4 121.19(6) . .
O8 Ag3 Ag2 159.21(18) . .
S2 Ag3 Ag2 81.17(5) . .
S4 Ag3 Ag2 50.19(4) . .
O8 Ag3 Ag4 119.40(18) . .
S2 Ag3 Ag4 50.60(4) . .
S4 Ag3 Ag4 84.56(5) . .
Ag2 Ag3 Ag4 78.08(2) . .
O8 Ag3 Ag5 89.49(15) . .
S2 Ag3 Ag5 108.89(5) . .
S4 Ag3 Ag5 52.12(4) . .
Ag2 Ag3 Ag5 91.13(2) . .
Ag4 Ag3 Ag5 58.591(19) . .
O8 Ag3 Ag1 130.29(15) . .
S2 Ag3 Ag1 48.29(4) . .
S4 Ag3 Ag1 105.59(4) . .
Ag2 Ag3 Ag1 55.885(18) . .
Ag4 Ag3 Ag1 88.49(2) . .
Ag5 Ag3 Ag1 138.96(3) . .
O5 Ag1 S2 114.79(17) . .
O5 Ag1 S1 116.82(17) . .
S2 Ag1 S1 124.75(6) . .
O5 Ag1 Ag9 81.70(16) . 2_666
S2 Ag1 Ag9 116.72(5) . 2_666
S1 Ag1 Ag9 55.15(4) . 2_666
O5 Ag1 Ag2 159.02(18) . .
S2 Ag1 Ag2 83.45(4) . .
S1 Ag1 Ag2 51.79(4) . .
Ag9 Ag1 Ag2 99.80(2) 2_666 .
O5 Ag1 Ag3 124.99(16) . .
S2 Ag1 Ag3 48.99(4) . .
S1 Ag1 Ag3 109.63(4) . .
Ag9 Ag1 Ag3 152.24(3) 2_666 .
Ag2 Ag1 Ag3 58.510(18) . .
O5 Ag1 Ag10 117.67(18) . 2_666
S2 Ag1 Ag10 47.94(5) . 2_666
S1 Ag1 Ag10 90.31(5) . 2_666
Ag9 Ag1 Ag10 69.77(2) 2_666 2_666
Ag2 Ag1 Ag10 81.93(2) . 2_666
Ag3 Ag1 Ag10 88.81(2) . 2_666
S5 Ag10 S2 140.39(7) . 2_666
S5 Ag10 O16 103.88(16) . .
S2 Ag10 O16 108.13(18) 2_666 .
S5 Ag10 Ag4 156.28(5) . 2_666
S2 Ag10 Ag4 49.37(4) 2_666 2_666
O16 Ag10 Ag4 86.70(14) . 2_666
S5 Ag10 Ag7 47.58(4) . .
S2 Ag10 Ag7 157.01(5) 2_666 .
O16 Ag10 Ag7 84.09(18) . .
Ag4 Ag10 Ag7 114.33(2) 2_666 .
S5 Ag10 Ag1 94.55(5) . 2_666
S2 Ag10 Ag1 47.03(5) 2_666 2_666
O16 Ag10 Ag1 149.69(18) . 2_666
Ag4 Ag10 Ag1 85.72(2) 2_666 2_666
Ag7 Ag10 Ag1 125.62(3) . 2_666
C6 S2 Ag4 116.0(3) . .
C6 S2 Ag1 114.5(3) . .
Ag4 S2 Ag1 129.43(8) . .
C6 S2 Ag3 110.8(3) . .
Ag4 S2 Ag3 77.05(5) . .
Ag1 S2 Ag3 82.72(6) . .
C6 S2 Ag10 112.1(3) . 2_666
Ag4 S2 Ag10 79.33(6) . 2_666
Ag1 S2 Ag10 85.03(6) . 2_666
Ag3 S2 Ag10 136.70(7) . 2_666
C2 S1 Ag2 115.8(2) . .
C2 S1 Ag6 115.7(3) . 2_666
Ag2 S1 Ag6 81.24(5) . 2_666
C2 S1 Ag1 112.7(3) . .
Ag2 S1 Ag1 74.23(5) . .
Ag6 S1 Ag1 131.40(8) 2_666 .
C2 S1 Ag9 109.4(2) . 2_666
Ag2 S1 Ag9 130.93(8) . 2_666
Ag6 S1 Ag9 96.12(7) 2_666 2_666
Ag1 S1 Ag9 71.53(5) . 2_666
C14 S5 Ag7 113.0(3) . .
C14 S5 Ag10 111.3(3) . .
Ag7 S5 Ag10 84.24(5) . .
C14 S5 Ag8 114.3(3) . .
Ag7 S5 Ag8 81.19(6) . .
Ag10 S5 Ag8 134.25(7) . .
C14 S5 Ag9 107.7(3) . .
Ag7 S5 Ag9 137.29(7) . .
Ag10 S5 Ag9 92.79(7) . .
Ag8 S5 Ag9 70.70(5) . .
C10 S3 Ag4 116.4(2) . .
C10 S3 Ag8 112.9(2) . .
Ag4 S3 Ag8 130.74(7) . .
C10 S3 Ag6 118.8(3) . .
Ag4 S3 Ag6 79.75(5) . .
Ag8 S3 Ag6 76.21(5) . .
C10 S3 Ag5 112.3(3) . .
Ag4 S3 Ag5 74.50(5) . .
Ag8 S3 Ag5 88.18(6) . .
Ag6 S3 Ag5 128.71(7) . .
C18 S4 Ag2 122.0(3) . .
C18 S4 Ag7 122.4(3) . .
Ag2 S4 Ag7 87.73(6) . .
C18 S4 Ag5 111.3(3) . .
Ag2 S4 Ag5 125.28(7) . .
Ag7 S4 Ag5 73.16(5) . .
C18 S4 Ag3 109.8(3) . .
Ag2 S4 Ag3 76.21(5) . .
Ag7 S4 Ag3 125.60(8) . .
Ag5 S4 Ag3 75.07(5) . .
C50 O12 Ag8 115.1(5) . .
C36 O8 Ag3 109.5(6) . .
C22 O5 Ag1 123.2(6) . .
C36 O9 Ag5 136.7(6) . .
C50 O13 Ag9 127.6(6) . .
C59 N3 C52 124.6(7) . .
C59 N3 C51 117.8(8) . .
C52 N3 C51 117.6(8) . .
O12 C50 O13 129.1(8) . .
O12 C50 C51 118.4(7) . .
O13 C50 C51 112.4(8) . .
C80 N9 Ag5 150.7(9) . .
C31 N1 C24 125.6(8) . .
C31 N1 C23 116.4(8) . .
C24 N1 C23 116.9(8) . .
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 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 . .
O14 C52 N3 120.1(9) . .
O14 C52 C53 122.4(9) . .
N3 C52 C53 117.4(8) . .
O5 C22 O4 127.8(7) . .
O5 C22 C23 116.9(8) . .
O4 C22 C23 115.3(7) . .
C46 C44 C43 120.5(8) . .
C46 C44 C39 121.3(9) . .
C43 C44 C39 118.2(10) . .
C38 N2 C45 124.2(9) . .
C38 N2 C37 118.3(9) . .
C45 N2 C37 115.6(10) . .
C54 C53 C58 121.4(8) . .
C54 C53 C52 120.0(8) . .
C58 C53 C52 118.6(8) . .
C60 C58 C57 121.5(8) . .
C60 C58 C53 120.9(8) . .
C57 C58 C53 117.6(8) . .
C42 C43 C49 123.3(10) . .
C42 C43 C44 119.2(9) . .
C49 C43 C44 117.6(10) . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C47 C46 C44 120.3(10) . .
C47 C46 C45 119.7(10) . .
C44 C46 C45 120.0(8) . .
C3 C2 C4 113.1(7) . .
C3 C2 C8CA 110.9(7) . .
C4 C2 C8CA 110.4(7) . .
C3 C2 S1 108.0(6) . .
C4 C2 S1 107.3(5) . .
C8CA C2 S1 106.9(6) . .
C46 C47 C48 119.6(10) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
N1 C23 C22 112.7(7) . .
N1 C23 H23A 109.0 . .
C22 C23 H23A 109.0 . .
N1 C23 H23B 109.0 . .
C22 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
O7 C24 N1 120.3(9) . .
O7 C24 C25 123.1(9) . .
N1 C24 C25 116.6(8) . .
C61 C60 C58 118.4(10) . .
C61 C60 C59 121.1(9) . .
C58 C60 C59 120.4(8) . .
C19 C18 C20 111.4(8) . .
C19 C18 C21 111.0(8) . .
C20 C18 C21 109.3(8) . .
C19 C18 S4 108.2(6) . .
C20 C18 S4 108.1(6) . .
C21 C18 S4 108.8(6) . .
C2 C8CA H8CA 109.5 . .
C2 C8CA H8CB 109.5 . .
H8CA C8CA H8CB 109.5 . .
C2 C8CA H8CC 109.5 . .
H8CA C8CA H8CC 109.5 . .
H8CB C8CA H8CC 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 . .
O11 C45 N2 121.2(9) . .
O11 C45 C46 122.4(9) . .
N2 C45 C46 116.4(10) . .
C49 C48 C47 120.4(9) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C33 C32 C30 121.1(9) . .
C33 C32 C31 120.6(9) . .
C30 C32 C31 118.2(8) . .
C12 C10 C11 112.3(8) . .
C12 C10 C13 110.1(8) . .
C11 C10 C13 111.9(8) . .
C12 C10 S3 107.9(5) . .
C11 C10 S3 107.4(6) . .
C13 C10 S3 107.1(6) . .
O9 C36 O8 125.2(9) . .
O9 C36 C37 118.2(9) . .
O8 C36 C37 116.5(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 . .
C17 C14 C15 110.4(8) . .
C17 C14 C16 112.4(8) . .
C15 C14 C16 111.2(8) . .
C17 C14 S5 108.2(6) . .
C15 C14 S5 107.2(6) . .
C16 C14 S5 107.1(6) . .
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 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C63 C57 C56 125.3(11) . .
C63 C57 C58 116.0(11) . .
C56 C57 C58 118.7(9) . .
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 . .
C32 C33 C34 118.5(11) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
C26 C25 C30 122.4(9) . .
C26 C25 C24 118.4(9) . .
C30 C25 C24 119.2(9) . .
C40 C39 C44 120.8(10) . .
C40 C39 C38 119.4(9) . .
C44 C39 C38 119.8(10) . .
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 . .
C48 C49 C43 121.5(9) . .
C48 C49 H49 119.2 . .
C43 C49 H49 119.2 . .
C32 C30 C25 122.8(8) . .
C32 C30 C29 118.9(10) . .
C25 C30 C29 118.3(10) . .
O6 C31 N1 121.9(9) . .
O6 C31 C32 120.9(9) . .
N1 C31 C32 117.2(8) . .
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 . .
O15 C59 N3 118.9(9) . .
O15 C59 C60 123.0(9) . .
N3 C59 C60 118.0(8) . .
C56 C55 C54 120.6(10) . .
C56 C55 H55 119.7 . .
C54 C55 H55 119.7 . .
N9 C80 C81 176.1(10) . .
C53 C54 C55 120.0(10) . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
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 . .
C62 C61 C60 121.3(11) . .
C62 C61 H61 119.3 . .
C60 C61 H61 119.3 . .
O10 C38 N2 116.8(11) . .
O10 C38 C39 125.3(12) . .
N2 C38 C39 117.8(8) . .
N3 C51 C50 112.9(7) . .
N3 C51 H51A 109.0 . .
C50 C51 H51A 109.0 . .
N3 C51 H51B 109.0 . .
C50 C51 H51B 109.0 . .
H51A C51 H51B 107.8 . .
C35 C29 C30 118.6(11) . .
C35 C29 C28 122.6(10) . .
C30 C29 C28 118.8(11) . .
C41 C42 C43 120.9(11) . .
C41 C42 H42 119.6 . .
C43 C42 H42 119.6 . .
C27 C28 C29 119.6(11) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C27 C26 121.6(13) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
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 . .
C25 C26 C27 119.3(12) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C34 C35 C29 120.4(11) . .
C34 C35 H35 119.8 . .
C29 C35 H35 119.8 . .
C35 C34 C33 122.4(12) . .
C35 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
N2 C37 C36 111.5(9) . .
N2 C37 H37A 109.3 . .
C36 C37 H37A 109.3 . .
N2 C37 H37B 109.3 . .
C36 C37 H37B 109.3 . .
H37A C37 H37B 108.0 . .
C42 C41 C40 120.1(11) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C39 C40 C41 120.8(10) . .
C39 C40 H40 119.6 . .
C41 C40 H40 119.6 . .
O3 C1 O3 180.0 2_666 .
O3 C1 O2 122.8(9) 2_666 2_666
O3 C1 O2 57.1(9) . 2_666
O3 C1 O2 57.2(9) 2_666 .
O3 C1 O2 122.8(9) . .
O2 C1 O2 180.0 2_666 .
O3 C1 O1 124.4(8) 2_666 2_666
O3 C1 O1 55.6(8) . 2_666
O2 C1 O1 112.3(7) 2_666 2_666
O2 C1 O1 67.7(7) . 2_666
O3 C1 O1 55.6(8) 2_666 .
O3 C1 O1 124.4(8) . .
O2 C1 O1 67.7(7) 2_666 .
O2 C1 O1 112.3(7) . .
O1 C1 O1 180.0(10) 2_666 .
C64 O16 Ag10 96.5(5) . .
C22 O4 Ag9 125.5(5) . 2_666
C66 N4 C73 126.1(8) . .
C66 N4 C65 118.3(10) . .
C73 N4 C65 115.6(9) . .
C8 C6 C7 112.7(11) . .
C8 C6 C9 109.8(10) . .
C7 C6 C9 107.7(9) . .
C8 C6 S2 109.9(7) . .
C7 C6 S2 109.1(7) . .
C9 C6 S2 107.4(7) . .
O16 C64 O17 123.8(9) . .
O16 C64 C65 121.6(7) . .
O17 C64 C65 114.6(7) . .
O19 C66 N4 121.2(9) . .
O19 C66 C67 122.3(10) . .
N4 C66 C67 116.5(9) . .
C72 C74 C75 120.0(12) . .
C72 C74 C73 120.4(10) . .
C75 C74 C73 119.6(12) . .
O18 C73 N4 119.8(10) . .
O18 C73 C74 124.0(12) . .
N4 C73 C74 116.2(9) . .
C68 C67 C72 119.3(10) . .
C68 C67 C66 120.7(11) . .
C72 C67 C66 120.0(9) . .
C74 C72 C67 120.6(8) . .
C74 C72 C71 120.8(12) . .
C67 C72 C71 118.4(11) . .
N7 C84 C85 177.7(15) . .
O3 O2 C1 59.3(7) 2_666 .
O3 O2 O1 115.3(9) 2_666 2_666
C1 O2 O1 56.5(6) . 2_666
O3 O2 Ag6 71.1(8) 2_666 .
C1 O2 Ag6 110.5(6) . .
O1 O2 Ag6 126.3(7) 2_666 .
O3 O2 Ag2 145.3(9) 2_666 2_666
C1 O2 Ag2 120.2(6) . 2_666
O1 O2 Ag2 70.7(6) 2_666 2_666
Ag6 O2 Ag2 78.4(3) . 2_666
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 . .
C70 C71 C72 118.5(14) . .
C70 C71 C77 125.9(11) . .
C72 C71 C77 115.5(13) . .
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 . .
C63 C62 C61 120.7(11) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C55 C56 C57 121.6(10) . .
C55 C56 H56 119.2 . .
C57 C56 H56 119.2 . .
O3 O1 C1 59.5(7) 2_666 .
O3 O1 O2 114.8(11) 2_666 2_666
C1 O1 O2 55.8(6) . 2_666
O3 O1 Ag7 73.0(7) 2_666 .
C1 O1 Ag7 118.7(5) . .
O2 O1 Ag7 148.5(8) 2_666 .
O3 O1 Ag2 156.8(10) 2_666 .
C1 O1 Ag2 124.3(6) . .
O2 O1 Ag2 76.1(6) 2_666 .
Ag7 O1 Ag2 87.4(4) . .
O3 O1 Ag4 94.5(9) 2_666 .
C1 O1 Ag4 118.9(6) . .
O2 O1 Ag4 109.2(6) 2_666 .
Ag7 O1 Ag4 100.1(4) . .
Ag2 O1 Ag4 101.0(3) . .
N4 C65 C64 115.3(7) . .
N4 C65 H65A 108.5 . .
C64 C65 H65A 108.5 . .
N4 C65 H65B 108.5 . .
C64 C65 H65B 108.5 . .
H65A C65 H65B 107.5 . .
C62 C63 C57 122.1(12) . .
C62 C63 H63 119.0 . .
C57 C63 H63 119.0 . .
C67 C68 C69 120.1(14) . .
C67 C68 H68 119.9 . .
C69 C68 H68 119.9 . .
O1 O3 O2 127.7(11) 2_666 2_666
O1 O3 C1 64.9(8) 2_666 .
O2 O3 C1 63.6(7) 2_666 .
O1 O3 Ag7 79.0(9) 2_666 2_666
O2 O3 Ag7 127.6(10) 2_666 2_666
C1 O3 Ag7 126.7(8) . 2_666
O1 O3 Ag6 134.0(11) 2_666 2_666
O2 O3 Ag6 80.7(9) 2_666 2_666
C1 O3 Ag6 119.3(7) . 2_666
Ag7 O3 Ag6 114.0(4) 2_666 2_666
C69 C70 C71 122.6(12) . .
C69 C70 H70 118.7 . .
C71 C70 H70 118.7 . .
C76 C77 C71 121.9(13) . .
C76 C77 H77 119.0 . .
C71 C77 H77 119.0 . .
C76 C75 C74 120.5(15) . .
C76 C75 H75 119.7 . .
C74 C75 H75 119.7 . .
C70 C69 C68 121.0(12) . .
C70 C69 H69 119.5 . .
C68 C69 H69 119.5 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.4 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C77 C76 C75 121.1(14) . .
C77 C76 H76 119.5 . .
C75 C76 H76 119.5 . .
C64 O17 Ag6 131.5(6) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag8 O12 2.262(5) .
Ag8 S3 2.4809(17) .
Ag8 S5 2.5331(18) .
Ag8 Ag9 2.9483(8) .
Ag8 Ag6 3.0878(9) .
Ag8 Ag7 3.2416(8) .
Ag5 O9 2.339(6) .
Ag5 N9 2.373(8) .
Ag5 S4 2.5312(19) .
Ag5 S3 2.534(2) .
Ag5 Ag7 2.9808(8) .
Ag5 Ag4 3.0244(8) .
Ag5 Ag3 3.0984(8) .
Ag7 O3 2.392(11) 2_666
Ag7 S5 2.4477(19) .
Ag7 O1 2.456(11) .
Ag7 S4 2.4699(19) .
Ag7 Ag10 3.2987(9) .
Ag4 S2 2.4442(18) .
Ag4 S3 2.4616(17) .
Ag4 O1 2.564(10) .
Ag4 Ag3 3.0825(9) .
Ag4 Ag10 3.1651(8) 2_666
Ag4 Ag6 3.1959(9) .
Ag2 S4 2.4377(17) .
Ag2 S1 2.4432(17) .
Ag2 O1 2.467(11) .
Ag2 O2 2.538(11) 2_666
Ag2 Ag1 2.9924(8) .
Ag2 Ag3 3.0821(8) .
Ag2 Ag6 3.1875(9) 2_666
Ag9 O4 2.282(6) 2_666
Ag9 O13 2.376(6) .
Ag9 S5 2.562(2) .
Ag9 S1 2.5737(18) 2_666
Ag9 Ag1 2.9744(9) 2_666
Ag6 O3 2.400(12) 2_666
Ag6 S1 2.4528(19) 2_666
Ag6 O17 2.470(6) 2_666
Ag6 O2 2.505(11) .
Ag6 S3 2.5227(19) .
Ag6 Ag2 3.1875(9) 2_666
Ag3 O8 2.318(6) .
Ag3 S2 2.5041(19) .
Ag3 S4 2.5543(18) .
Ag3 Ag1 3.2917(8) .
Ag1 O5 2.236(5) .
Ag1 S2 2.477(2) .
Ag1 S1 2.5150(19) .
Ag1 Ag9 2.9745(9) 2_666
Ag1 Ag10 3.3733(11) 2_666
Ag10 S5 2.4708(18) .
Ag10 S2 2.514(2) 2_666
Ag10 O16 2.525(7) .
Ag10 Ag4 3.1651(8) 2_666
Ag10 Ag1 3.3732(11) 2_666
S2 C6 1.866(8) .
S2 Ag10 2.514(2) 2_666
S1 C2 1.872(8) .
S1 Ag6 2.4528(19) 2_666
S1 Ag9 2.5737(18) 2_666
S5 C14 1.867(7) .
S3 C10 1.878(7) .
S4 C18 1.861(8) .
O12 C50 1.229(10) .
O8 C36 1.254(12) .
O5 C22 1.245(10) .
O9 C36 1.251(12) .
O14 C52 1.222(11) .
O6 C31 1.215(12) .
O7 C24 1.217(11) .
O13 C50 1.243(10) .
N3 C59 1.382(12) .
N3 C52 1.393(12) .
N3 C51 1.469(12) .
C50 C51 1.555(11) .
O15 C59 1.231(11) .
N9 C80 1.124(12) .
N1 C31 1.384(12) .
N1 C24 1.397(13) .
N1 C23 1.444(11) .
O11 C45 1.200(13) .
C4 C2 1.523(11) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
O10 C38 1.199(12) .
C3 C2 1.515(12) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C52 C53 1.484(12) .
C22 O4 1.246(11) .
C22 C23 1.532(10) .
C44 C46 1.390(15) .
C44 C43 1.422(14) .
C44 C39 1.431(13) .
N2 C38 1.402(15) .
N2 C45 1.417(13) .
N2 C37 1.455(13) .
C53 C54 1.380(12) .
C53 C58 1.433(12) .
C58 C60 1.393(12) .
C58 C57 1.426(13) .
C43 C42 1.400(15) .
C43 C49 1.407(14) .
C21 C18 1.527(13) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C46 C47 1.358(13) .
C46 C45 1.507(15) .
C2 C8CA 1.529(10) .
C47 C48 1.429(15) .
C47 H47 0.9300 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.474(13) .
C60 C61 1.382(13) .
C60 C59 1.457(14) .
C18 C19 1.515(13) .
C18 C20 1.524(13) .
C8CA H8CA 0.9600 .
C8CA H8CB 0.9600 .
C8CA H8CC 0.9600 .
C13 C10 1.525(12) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C48 C49 1.337(15) .
C48 H48 0.9300 .
C32 C33 1.359(14) .
C32 C30 1.396(14) .
C32 C31 1.498(13) .
C10 C12 1.512(12) .
C10 C11 1.514(13) .
C36 C37 1.514(13) .
C15 C14 1.496(13) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C14 C17 1.492(14) .
C14 C16 1.504(12) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C81 C80 1.455(13) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C57 C63 1.422(17) .
C57 C56 1.422(16) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C33 C34 1.414(16) .
C33 H33 0.9300 .
C25 C26 1.374(15) .
C25 C30 1.412(14) .
C39 C40 1.351(16) .
C39 C38 1.463(16) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C49 H49 0.9300 .
C30 C29 1.438(13) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C55 C56 1.360(17) .
C55 C54 1.392(15) .
C55 H55 0.9300 .
C54 H54 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C61 C62 1.375(18) .
C61 H61 0.9300 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C29 C35 1.390(17) .
C29 C28 1.449(18) .
C42 C41 1.377(17) .
C42 H42 0.9300 .
C28 C27 1.374(19) .
C28 H28 0.9300 .
C27 C26 1.413(18) .
C27 H27 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C26 H26 0.9300 .
C35 C34 1.333(19) .
C35 H35 0.9300 .
C34 H34 0.9300 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C41 C40 1.399(19) .
C41 H41 0.9300 .
C40 H40 0.9300 .
C1 O3 1.227(9) 2_666
C1 O3 1.227(9) .
C1 O2 1.279(10) 2_666
C1 O2 1.279(10) .
C1 O1 1.290(11) 2_666
C1 O1 1.290(11) .
O16 C64 1.231(10) .
O4 Ag9 2.282(6) 2_666
N4 C66 1.373(12) .
N4 C73 1.378(14) .
N4 C65 1.471(11) .
O19 C66 1.211(12) .
C6 C8 1.460(15) .
C6 C7 1.474(15) .
C6 C9 1.542(16) .
O18 C73 1.219(12) .
C64 O17 1.262(10) .
C64 C65 1.490(14) .
C66 C67 1.467(13) .
C74 C72 1.370(15) .
C74 C75 1.381(17) .
C74 C73 1.488(15) .
C67 C68 1.356(14) .
C67 C72 1.422(16) .
C72 C71 1.426(14) .
C84 N7 1.080(16) .
C84 C85 1.475(17) .
O2 O3 1.200(17) 2_666
O2 O1 1.431(15) 2_666
O2 Ag2 2.538(11) 2_666
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C71 C70 1.39(2) .
C71 C77 1.45(2) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C62 C63 1.34(2) .
C62 H62 0.9300 .
C56 H56 0.9300 .
O1 O3 1.176(17) 2_666
O1 O2 1.432(15) 2_666
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C63 H63 0.9300 .
C68 C69 1.421(18) .
C68 H68 0.9300 .
O3 O1 1.176(17) 2_666
O3 O2 1.200(17) 2_666
O3 Ag7 2.392(11) 2_666
O3 Ag6 2.400(12) 2_666
C70 C69 1.29(2) .
C70 H70 0.9300 .
C77 C76 1.32(2) .
C77 H77 0.9300 .
C75 C76 1.37(2) .
C75 H75 0.9300 .
C69 H69 0.9300 .
C85 H85A 0.9601 .
C85 H85B 0.9600 .
C85 H85C 0.9597 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C76 H76 0.9300 .
O17 Ag6 2.470(6) 2_666
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
Ag8 O12 C50 O13 0.2(13) . .
Ag8 O12 C50 C51 -179.3(7) . .
Ag9 O13 C50 O12 -27.9(15) . .
Ag9 O13 C50 C51 151.7(7) . .
C59 N3 C52 O14 179.8(8) . .
C51 N3 C52 O14 -0.8(11) . .
C59 N3 C52 C53 1.3(11) . .
C51 N3 C52 C53 -179.4(7) . .
Ag1 O5 C22 O4 9.9(14) . .
Ag1 O5 C22 C23 -170.6(6) . .
O14 C52 C53 C54 -0.1(12) . .
N3 C52 C53 C54 178.4(7) . .
O14 C52 C53 C58 178.3(7) . .
N3 C52 C53 C58 -3.2(10) . .
C54 C53 C58 C60 -179.1(7) . .
C52 C53 C58 C60 2.6(11) . .
C54 C53 C58 C57 0.9(11) . .
C52 C53 C58 C57 -177.4(7) . .
C46 C44 C43 C42 -178.3(9) . .
C39 C44 C43 C42 1.6(13) . .
C46 C44 C43 C49 1.7(12) . .
C39 C44 C43 C49 -178.4(8) . .
C43 C44 C46 C47 -1.6(13) . .
C39 C44 C46 C47 178.5(8) . .
C43 C44 C46 C45 178.0(8) . .
C39 C44 C46 C45 -1.9(12) . .
Ag2 S1 C2 C3 -115.2(5) . .
Ag6 S1 C2 C3 -22.7(6) 2_666 .
Ag1 S1 C2 C3 162.0(4) . .
Ag9 S1 C2 C3 84.5(5) 2_666 .
Ag2 S1 C2 C4 7.0(6) . .
Ag6 S1 C2 C4 99.6(5) 2_666 .
Ag1 S1 C2 C4 -75.8(6) . .
Ag9 S1 C2 C4 -153.3(5) 2_666 .
Ag2 S1 C2 C8CA 125.5(5) . .
Ag6 S1 C2 C8CA -142.0(5) 2_666 .
Ag1 S1 C2 C8CA 42.6(6) . .
Ag9 S1 C2 C8CA -34.8(6) 2_666 .
C44 C46 C47 C48 1.7(14) . .
C45 C46 C47 C48 -177.8(9) . .
C31 N1 C23 C22 83.9(9) . .
C24 N1 C23 C22 -84.9(9) . .
O5 C22 C23 N1 -3.3(12) . .
O4 C22 C23 N1 176.2(8) . .
C31 N1 C24 O7 -173.7(7) . .
C23 N1 C24 O7 -5.9(11) . .
C31 N1 C24 C25 6.5(11) . .
C23 N1 C24 C25 174.2(6) . .
C57 C58 C60 C61 1.9(11) . .
C53 C58 C60 C61 -178.2(7) . .
C57 C58 C60 C59 -179.9(7) . .
C53 C58 C60 C59 0.1(11) . .
Ag2 S4 C18 C19 -1.5(8) . .
Ag7 S4 C18 C19 -111.5(6) . .
Ag5 S4 C18 C19 165.5(5) . .
Ag3 S4 C18 C19 84.3(6) . .
Ag2 S4 C18 C20 119.3(6) . .
Ag7 S4 C18 C20 9.3(7) . .
Ag5 S4 C18 C20 -73.8(7) . .
Ag3 S4 C18 C20 -154.9(6) . .
Ag2 S4 C18 C21 -122.2(6) . .
Ag7 S4 C18 C21 127.8(6) . .
Ag5 S4 C18 C21 44.8(7) . .
Ag3 S4 C18 C21 -36.4(7) . .
C38 N2 C45 O11 -176.7(10) . .
C37 N2 C45 O11 -12.9(14) . .
C38 N2 C45 C46 4.9(13) . .
C37 N2 C45 C46 168.8(8) . .
C47 C46 C45 O11 1.7(15) . .
C44 C46 C45 O11 -177.9(10) . .
C47 C46 C45 N2 179.9(8) . .
C44 C46 C45 N2 0.4(12) . .
C46 C47 C48 C49 -2.1(15) . .
Ag4 S3 C10 C12 16.3(8) . .
Ag8 S3 C10 C12 -164.7(6) . .
Ag6 S3 C10 C12 108.9(7) . .
Ag5 S3 C10 C12 -66.9(7) . .
Ag4 S3 C10 C11 -104.9(6) . .
Ag8 S3 C10 C11 74.1(6) . .
Ag6 S3 C10 C11 -12.3(7) . .
Ag5 S3 C10 C11 171.9(5) . .
Ag4 S3 C10 C13 134.8(6) . .
Ag8 S3 C10 C13 -46.2(7) . .
Ag6 S3 C10 C13 -132.6(6) . .
Ag5 S3 C10 C13 51.6(7) . .
Ag5 O9 C36 O8 -45.7(15) . .
Ag5 O9 C36 C37 132.0(9) . .
Ag3 O8 C36 O9 5.4(12) . .
Ag3 O8 C36 C37 -172.3(7) . .
Ag7 S5 C14 C17 4.7(7) . .
Ag10 S5 C14 C17 -88.1(7) . .
Ag8 S5 C14 C17 95.2(6) . .
Ag9 S5 C14 C17 171.5(6) . .
Ag7 S5 C14 C15 123.7(6) . .
Ag10 S5 C14 C15 30.9(7) . .
Ag8 S5 C14 C15 -145.7(6) . .
Ag9 S5 C14 C15 -69.4(6) . .
Ag7 S5 C14 C16 -116.8(7) . .
Ag10 S5 C14 C16 150.4(6) . .
Ag8 S5 C14 C16 -26.2(8) . .
Ag9 S5 C14 C16 50.1(7) . .
C60 C58 C57 C63 -2.2(12) . .
C53 C58 C57 C63 177.9(8) . .
C60 C58 C57 C56 179.7(8) . .
C53 C58 C57 C56 -0.3(12) . .
C30 C32 C33 C34 1.5(12) . .
C31 C32 C33 C34 179.3(8) . .
O7 C24 C25 C26 -3.7(12) . .
N1 C24 C25 C26 176.2(7) . .
O7 C24 C25 C30 175.5(8) . .
N1 C24 C25 C30 -4.6(10) . .
C46 C44 C39 C40 -179.6(9) . .
C43 C44 C39 C40 0.5(13) . .
C46 C44 C39 C38 -1.5(12) . .
C43 C44 C39 C38 178.6(8) . .
C47 C48 C49 C43 2.3(15) . .
C42 C43 C49 C48 177.9(10) . .
C44 C43 C49 C48 -2.1(14) . .
C33 C32 C30 C25 177.8(8) . .
C31 C32 C30 C25 0.0(11) . .
C33 C32 C30 C29 -1.1(12) . .
C31 C32 C30 C29 -178.9(7) . .
C26 C25 C30 C32 -179.1(8) . .
C24 C25 C30 C32 1.7(11) . .
C26 C25 C30 C29 -0.3(12) . .
C24 C25 C30 C29 -179.4(7) . .
C24 N1 C31 O6 175.0(7) . .
C23 N1 C31 O6 7.2(11) . .
C24 N1 C31 C32 -4.9(11) . .
C23 N1 C31 C32 -172.7(6) . .
C33 C32 C31 O6 3.7(12) . .
C30 C32 C31 O6 -178.5(7) . .
C33 C32 C31 N1 -176.5(7) . .
C30 C32 C31 N1 1.4(10) . .
C52 N3 C59 O15 -179.2(7) . .
C51 N3 C59 O15 1.4(11) . .
C52 N3 C59 C60 1.4(11) . .
C51 N3 C59 C60 -178.0(7) . .
C61 C60 C59 O15 -3.3(12) . .
C58 C60 C59 O15 178.5(7) . .
C61 C60 C59 N3 176.1(7) . .
C58 C60 C59 N3 -2.1(11) . .
C58 C53 C54 C55 0.4(13) . .
C52 C53 C54 C55 178.7(8) . .
C56 C55 C54 C53 -2.4(14) . .
C58 C60 C61 C62 0.6(12) . .
C59 C60 C61 C62 -177.7(9) . .
C45 N2 C38 O10 175.0(9) . .
C37 N2 C38 O10 11.5(13) . .
C45 N2 C38 C39 -8.3(13) . .
C37 N2 C38 C39 -171.8(8) . .
C40 C39 C38 O10 0.9(15) . .
C44 C39 C38 O10 -177.2(9) . .
C40 C39 C38 N2 -175.5(9) . .
C44 C39 C38 N2 6.4(13) . .
C59 N3 C51 C50 75.1(11) . .
C52 N3 C51 C50 -104.3(9) . .
O12 C50 C51 N3 17.7(13) . .
O13 C50 C51 N3 -161.9(9) . .
C32 C30 C29 C35 -2.1(12) . .
C25 C30 C29 C35 178.9(8) . .
C32 C30 C29 C28 -179.9(8) . .
C25 C30 C29 C28 1.1(12) . .
C49 C43 C42 C41 178.7(10) . .
C44 C43 C42 C41 -1.4(15) . .
C35 C29 C28 C27 -179.3(10) . .
C30 C29 C28 C27 -1.6(14) . .
C29 C28 C27 C26 1.2(16) . .
C30 C25 C26 C27 -0.2(14) . .
C24 C25 C26 C27 179.0(8) . .
C28 C27 C26 C25 -0.3(16) . .
C30 C29 C35 C34 5.0(14) . .
C28 C29 C35 C34 -177.3(10) . .
C29 C35 C34 C33 -4.7(15) . .
C32 C33 C34 C35 1.4(14) . .
C38 N2 C37 C36 80.2(11) . .
C45 N2 C37 C36 -84.7(11) . .
O9 C36 C37 N2 8.7(14) . .
O8 C36 C37 N2 -173.5(9) . .
C43 C42 C41 C40 -1.0(16) . .
C44 C39 C40 C41 -3.0(15) . .
C38 C39 C40 C41 178.9(10) . .
C42 C41 C40 C39 3.2(17) . .
O5 C22 O4 Ag9 9.1(14) . 2_666
C23 C22 O4 Ag9 -170.4(6) . 2_666
Ag4 S2 C6 C8 -12.7(11) . .
Ag1 S2 C6 C8 164.0(9) . .
Ag3 S2 C6 C8 72.6(10) . .
Ag10 S2 C6 C8 -101.3(10) 2_666 .
Ag4 S2 C6 C7 111.3(8) . .
Ag1 S2 C6 C7 -72.0(9) . .
Ag3 S2 C6 C7 -163.4(8) . .
Ag10 S2 C6 C7 22.7(9) 2_666 .
Ag4 S2 C6 C9 -132.2(6) . .
Ag1 S2 C6 C9 44.5(7) . .
Ag3 S2 C6 C9 -46.9(7) . .
Ag10 S2 C6 C9 139.2(6) 2_666 .
Ag10 O16 C64 O17 2.4(11) . .
Ag10 O16 C64 C65 -178.4(10) . .
C73 N4 C66 O19 -178.1(9) . .
C65 N4 C66 O19 2.5(13) . .
C73 N4 C66 C67 4.4(13) . .
C65 N4 C66 C67 -174.9(8) . .
C66 N4 C73 O18 175.5(9) . .
C65 N4 C73 O18 -5.2(14) . .
C66 N4 C73 C74 -4.0(14) . .
C65 N4 C73 C74 175.4(8) . .
C72 C74 C73 O18 179.7(10) . .
C75 C74 C73 O18 2.5(16) . .
C72 C74 C73 N4 -0.9(13) . .
C75 C74 C73 N4 -178.1(10) . .
O19 C66 C67 C68 0.9(14) . .
N4 C66 C67 C68 178.3(8) . .
O19 C66 C67 C72 -177.5(9) . .
N4 C66 C67 C72 -0.1(12) . .
C75 C74 C72 C67 -177.9(9) . .
C73 C74 C72 C67 4.9(13) . .
C75 C74 C72 C71 -2.8(14) . .
C73 C74 C72 C71 180.0(8) . .
C68 C67 C72 C74 177.2(9) . .
C66 C67 C72 C74 -4.4(12) . .
C68 C67 C72 C71 2.0(13) . .
C66 C67 C72 C71 -179.6(8) . .
O3 C1 O2 O3 180.004(2) . 2_666
O1 C1 O2 O3 172.0(10) 2_666 2_666
O1 C1 O2 O3 -8.0(10) . 2_666
O3 C1 O2 O1 -172.0(10) 2_666 2_666
O3 C1 O2 O1 8.0(10) . 2_666
O1 C1 O2 O1 180.000(2) . 2_666
O3 C1 O2 Ag6 -51.3(8) 2_666 .
O3 C1 O2 Ag6 128.8(8) . .
O1 C1 O2 Ag6 120.7(8) 2_666 .
O1 C1 O2 Ag6 -59.3(8) . .
O3 C1 O2 Ag2 -139.5(11) 2_666 2_666
O3 C1 O2 Ag2 40.5(11) . 2_666
O1 C1 O2 Ag2 32.5(7) 2_666 2_666
O1 C1 O2 Ag2 -147.5(7) . 2_666
C74 C72 C71 C70 -176.3(9) . .
C67 C72 C71 C70 -1.1(13) . .
C74 C72 C71 C77 2.1(14) . .
C67 C72 C71 C77 177.3(9) . .
C60 C61 C62 C63 -2.7(16) . .
C54 C55 C56 C57 3.0(15) . .
C63 C57 C56 C55 -179.6(10) . .
C58 C57 C56 C55 -1.6(14) . .
O3 C1 O1 O3 179.996(2) . 2_666
O2 C1 O1 O3 -171.8(10) 2_666 2_666
O2 C1 O1 O3 8.2(10) . 2_666
O3 C1 O1 O2 171.8(10) 2_666 2_666
O3 C1 O1 O2 -8.2(10) . 2_666
O2 C1 O1 O2 179.999(2) . 2_666
O3 C1 O1 Ag7 -44.8(8) 2_666 .
O3 C1 O1 Ag7 135.2(8) . .
O2 C1 O1 Ag7 143.4(9) 2_666 .
O2 C1 O1 Ag7 -36.6(9) . .
O3 C1 O1 Ag2 -152.9(11) 2_666 .
O3 C1 O1 Ag2 27.1(11) . .
O2 C1 O1 Ag2 35.3(7) 2_666 .
O2 C1 O1 Ag2 -144.7(7) . .
O3 C1 O1 Ag4 77.3(9) 2_666 .
O3 C1 O1 Ag4 -102.7(9) . .
O2 C1 O1 Ag4 -94.5(7) 2_666 .
O2 C1 O1 Ag4 85.5(7) . .
C66 N4 C65 C64 -96.6(12) . .
C73 N4 C65 C64 84.0(13) . .
O16 C64 C65 N4 5.9(17) . .
O17 C64 C65 N4 -174.9(10) . .
C61 C62 C63 C57 2.4(17) . .
C56 C57 C63 C62 178.1(10) . .
C58 C57 C63 C62 0.0(15) . .
C72 C67 C68 C69 -2.9(14) . .
C66 C67 C68 C69 178.7(9) . .
O2 C1 O3 O1 171.0(11) 2_666 2_666
O2 C1 O3 O1 -9.0(11) . 2_666
O1 C1 O3 O1 180.000(1) . 2_666
O2 C1 O3 O2 180.002(2) . 2_666
O1 C1 O3 O2 -171.0(11) 2_666 2_666
O1 C1 O3 O2 9.0(11) . 2_666
O2 C1 O3 Ag7 118.7(14) 2_666 2_666
O2 C1 O3 Ag7 -61.3(14) . 2_666
O1 C1 O3 Ag7 -52.3(10) 2_666 2_666
O1 C1 O3 Ag7 127.7(10) . 2_666
O2 C1 O3 Ag6 -61.0(9) 2_666 2_666
O2 C1 O3 Ag6 119.0(9) . 2_666
O1 C1 O3 Ag6 128.1(13) 2_666 2_666
O1 C1 O3 Ag6 -51.9(13) . 2_666
C72 C71 C70 C69 1.3(17) . .
C77 C71 C70 C69 -176.9(12) . .
C70 C71 C77 C76 178.8(13) . .
C72 C71 C77 C76 0.5(17) . .
C72 C74 C75 C76 0.9(18) . .
C73 C74 C75 C76 178.1(12) . .
C71 C70 C69 C68 -2.3(19) . .
C67 C68 C69 C70 3.1(17) . .
C71 C77 C76 C75 -2(2) . .
C74 C75 C76 C77 2(2) . .
O16 C64 O17 Ag6 167.6(7) . 2_666
C65 C64 O17 Ag6 -11.5(14) . 2_666
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 -0.500 0.000 0.000 823 192 ' '
2 0.205 0.743 0.816 6 0 ' '
3 0.795 0.257 0.184 6 0 ' '
