#------------------------------------------------------------------------------
#$Date: 2018-09-17 02:00:05 +0300 (Mon, 17 Sep 2018) $
#$Revision: 211028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047562.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_7047562
loop_
_publ_author_name
'Ko\<renkov\'a, Monika'
'Kreml\'a\<cek, V\'it'
'Erben, Milan'
'Jir\'asko, Robert'
'De Proft, Frank'
'Turek, Jan'
'Jambor, Roman'
'R\%u\<zi\<cka, Ale\<s'
'Cisarova, Ivana'
'Dost\'al, Libor'
_publ_section_title
;
 Heavier Pnictinidene Gold(I) Complexes.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT03022G
_journal_year                    2018
_chemical_formula_moiety         '2(C43 H59 As Au N4), 2(B F4), C6 H6'
_chemical_formula_sum            'C92 H124 As2 Au2 B2 F8 N8'
_chemical_formula_weight         2059.38
_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-97
_audit_update_record
;
2018-09-04 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                86.893(7)
_cell_angle_beta                 83.441(6)
_cell_angle_gamma                85.496(8)
_cell_formula_units_Z            2
_cell_length_a                   13.3370(10)
_cell_length_b                   17.4601(15)
_cell_length_c                   19.7050(17)
_cell_measurement_reflns_used    94430
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4539.8(7)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94388
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.866
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.518
_refine_diff_density_min         -2.592
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         20373
_refine_ls_number_restraints     994
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+48.5898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15639
_reflns_number_total             20373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03022g2.cif
_cod_data_source_block           5
_cod_database_code               7047562
_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           2013-4
_shelx_res_file
;
TITL Compound X
CELL  0.71073  13.3370  17.4600  19.7050   86.893   83.441   85.496
ZERR     2.00   0.0010   0.0015   0.0017    0.007    0.005    0.008
LATT   1
SFAC  C    H    N    B    F    AU   AS
DISP C    0.00330   0.00160
DISP H    0.00000   0.00000
DISP N    0.00610   0.00330
DISP B    0.00130   0.00070
DISP F    0.01710   0.01030
DISP Au  -2.01330   8.80220
DISP As   0.04990   2.00580
UNIT  184  248  16   4    16   4    4
MERG   2
OMIT    -3.00 180.00
OMIT    -1   3   0
OMIT    -4   1   9
OMIT     6   2  11
OMIT     2  -7   5
OMIT     0   4  13
OMIT     5   9   3
OMIT     0   7  12
RIGU
DFIX     1.500   0.010 C113 C4S
DFIX     1.500   0.010 C113 C4SA
DFIX     1.500   0.010 C113 C5S
DFIX     1.500   0.010 C113 C5SA
DFIX     1.500   0.010 C113 C6S
DFIX     1.500   0.010 C113 C6SA
DFIX     2.500   0.010 C5sa C6SA
DFIX     2.500   0.010 C4sa C6SA
DFIX     2.500   0.010 C4sa C5SA
DFIX     2.500   0.010 C5s C6S
DFIX     2.500   0.010 C4s C6S
DFIX     2.500   0.010 C4s C5S
DFIX     2.430   0.010 C5s N6
DFIX 1.38  0.01  B2 F6
DFIX 1.38  0.01  B2 F6a
DFIX 1.38  0.01  B2 F7
DFIX 1.38  0.01  B2 F7a
DFIX 1.38  0.01  B2 F8
DFIX 1.38  0.01  B2 F8a
DFIX 2.25  0.01  F6a F7a
DFIX 2.25  0.01  F8 F6
DFIX 2.25  0.01  F6 F7
DFIX 2.25  0.01  F8a F7a
DFIX 2.25  0.01  F7 F8
DFIX 2.25  0.01  F6a F8a
EADP F6 F6a
EADP F7 F7a
EADP F8 F8a
EADP C4s C4sa
EADP C5s C5sa
EADP C6s C6sa
FMAP   2
PLAN   20
ACTA
BOND   $H
LIST   4
ABIN
L.S.   8
WGHT    0.051600   48.589802
FVAR       0.64480   0.61240   0.39663
AU2   6    0.364107    0.284687    0.582743    11.00000    0.01880    0.01633 =
         0.01893    0.00033    0.00115   -0.00022
AU1   6    0.888820    0.215024    0.088264    11.00000    0.01530    0.01759 =
         0.01741    0.00388   -0.00066   -0.00471
AS1   7    0.995619    0.296845    0.011939    11.00000    0.01996    0.01703 =
         0.02150    0.00168    0.00466   -0.00423
AS2   7    0.494543    0.200638    0.521852    11.00000    0.02136    0.01748 =
         0.02953    0.00122    0.00722    0.00006
C17   1    0.799434    0.148526    0.153586    11.00000    0.02132    0.02085 =
         0.02019    0.00269   -0.00159   -0.00271
C117  1    0.252085    0.352675    0.633367    11.00000    0.01990    0.02307 =
         0.01776    0.00036    0.00326    0.00001
C133  1    0.314415    0.283065    0.787114    11.00000    0.02928    0.03017 =
         0.03100    0.00496   -0.00856   -0.00203
N1    3    0.869319    0.333327   -0.055407    11.00000    0.01869    0.02020 =
         0.02094    0.00439   -0.00034   -0.00368
N2    3    1.095463    0.311257    0.089599    11.00000    0.01460    0.02799 =
         0.01857    0.00276    0.00062   -0.00516
N5    3    0.405098    0.194140    0.433239    11.00000    0.02607    0.01516 =
         0.02685    0.00042    0.00469    0.00284
C32   1    0.657335    0.141884    0.083779    11.00000    0.01599    0.02102 =
         0.02388    0.00657   -0.00180   -0.00579
N8    3    0.243653    0.369729    0.700028    11.00000    0.02129    0.01975 =
         0.01950   -0.00032   -0.00066   -0.00046
C20   1    0.905904    0.129168    0.248618    11.00000    0.02152    0.02610 =
         0.02018    0.00517   -0.00154   -0.00741
N4    3    0.706831    0.126351    0.145342    11.00000    0.01726    0.02276 =
         0.02093    0.00468   -0.00161   -0.00552
C125  1    0.156144    0.442457    0.495957    11.00000    0.02642    0.02200 =
         0.02384    0.00284    0.00156   -0.00036
N6    3    0.558947    0.156993    0.616057    11.00000    0.02156    0.03055 =
         0.03682    0.00579    0.00093    0.00197
C1    1    0.946400    0.394214    0.044556    11.00000    0.01660    0.02139 =
         0.01979    0.00363    0.00639   -0.00599
C18   1    0.733747    0.083622    0.248228    11.00000    0.02264    0.02898 =
         0.01864    0.00537   -0.00073   -0.00987
AFIX   3
H18   2    0.727587    0.059922    0.291768    11.00000   -1.20000
AFIX   0
N7    3    0.166071    0.384600    0.610968    11.00000    0.01814    0.02278 =
         0.01760    0.00087    0.00199    0.00069
C102  1    0.373398    0.080079    0.494403    11.00000    0.02448    0.01856 =
         0.02722   -0.00323    0.00972   -0.00222
C101  1    0.432949    0.105373    0.540257    11.00000    0.01612    0.01992 =
         0.02542   -0.00124    0.01092    0.00297
C112  1    0.527064    0.090751    0.636249    11.00000    0.02215    0.02995 =
         0.03155    0.00795    0.00396    0.00483
AFIX   3
H112  2    0.547655    0.064761    0.675319    11.00000   -1.20000
AFIX   0
C129  1    0.200529    0.514174    0.515824    11.00000    0.03780    0.01961 =
         0.02643    0.00234   -0.00268   -0.00365
AFIX   3
H129  2    0.182669    0.519164    0.565105    11.00000   -1.20000
AFIX   0
C25   1    0.979934    0.068146    0.245175    11.00000    0.02306    0.02786 =
         0.02181    0.00667   -0.00234   -0.00547
C12   1    1.076532    0.375917    0.118012    11.00000    0.02160    0.02759 =
         0.02484    0.00083    0.00077   -0.00744
AFIX   3
H12   2    1.114712    0.391107    0.150903    11.00000   -1.20000
AFIX   0
C107  1    0.362848    0.131309    0.434519    11.00000    0.02665    0.02228 =
         0.02630   -0.00619    0.00621   -0.00042
AFIX   3
H107  2    0.326668    0.118969    0.399469    11.00000   -1.20000
AFIX   0
C19   1    0.665740    0.087217    0.203104    11.00000    0.01844    0.02893 =
         0.02433    0.00673    0.00250   -0.00602
AFIX   3
H19   2    0.602790    0.066887    0.209474    11.00000   -1.20000
AFIX   0
C6    1    0.991891    0.424520    0.095287    11.00000    0.02373    0.02037 =
         0.02334    0.00161    0.00565   -0.00656
C119  1    0.153718    0.412637    0.718451    11.00000    0.03028    0.03158 =
         0.02205   -0.00207    0.00203    0.00617
AFIX   3
H119  2    0.131528    0.431327    0.761311    11.00000   -1.20000
AFIX   0
C120  1    0.141477    0.379310    0.542574    11.00000    0.02143    0.02099 =
         0.01844    0.00041    0.00260   -0.00220
C137  1    0.395086    0.401128    0.747009    11.00000    0.03308    0.03045 =
         0.02724   -0.00463   -0.00507   -0.00594
C13   1    1.183880    0.257084    0.103200    11.00000    0.01829    0.02781 =
         0.02865    0.00217   -0.00231   -0.00335
C10   1    0.736256    0.315736   -0.130530    11.00000    0.03016    0.03315 =
         0.03827    0.00216   -0.01027   -0.00625
AFIX   3
H10A  2    0.688517    0.308296   -0.090860    11.00000   -1.20000
H10B  2    0.720636    0.285146   -0.166450    11.00000   -1.20000
H10C  2    0.732526    0.369036   -0.145490    11.00000   -1.20000
AFIX   0
C37   1    0.661213    0.082657    0.038303    11.00000    0.02166    0.02298 =
         0.02866    0.00499   -0.00323   -0.00790
N3    3    0.815662    0.122218    0.217670    11.00000    0.01973    0.02102 =
         0.02000    0.00318    0.00111   -0.00187
C38   1    0.601404    0.276841    0.123234    11.00000    0.02082    0.02327 =
         0.02845    0.00649   -0.00403   -0.00214
AFIX   3
H38   2    0.635303    0.256472    0.162694    11.00000   -1.20000
AFIX   0
C7    1    0.831668    0.401365   -0.041708    11.00000    0.02265    0.02113 =
         0.02535    0.00578    0.00430   -0.00063
AFIX   3
H7    2    0.782778    0.426505   -0.066678    11.00000   -1.20000
AFIX   0
C132  1    0.319744    0.350382    0.745528    11.00000    0.02719    0.02520 =
         0.02272   -0.00441   -0.00354    0.00147
C138  1    0.236212    0.224923    0.780551    11.00000    0.03164    0.03326 =
         0.03011    0.00757   -0.00360   -0.00429
AFIX   3
H138  2    0.184292    0.249955    0.753751    11.00000   -1.20000
AFIX   0
C9    1    0.849900    0.206091   -0.091204    11.00000    0.04432    0.02499 =
         0.03708   -0.00394   -0.02050   -0.00365
AFIX   3
H9A   2    0.913270    0.192331   -0.073424    11.00000   -1.20000
H9B   2    0.845140    0.176342   -0.130124    11.00000   -1.20000
H9C   2    0.795290    0.195891   -0.056564    11.00000   -1.20000
AFIX   0
C8    1    0.842301    0.291571   -0.112523    11.00000    0.02846    0.02491 =
         0.02294    0.00120   -0.00553    0.00128
C2    1    0.867546    0.437110    0.014069    11.00000    0.02143    0.02226 =
         0.02107    0.00513    0.00722   -0.00507
C5    1    0.959979    0.497843    0.118198    11.00000    0.02965    0.02786 =
         0.02752   -0.00581    0.00914   -0.00449
AFIX   3
H5    2    0.991608    0.518293    0.152078    11.00000   -1.20000
AFIX   0
C42   1    0.816300   -0.002896    0.012386    11.00000    0.05026    0.04692 =
         0.08171    0.00210    0.01266    0.01010
AFIX   3
H42A  2    0.809090    0.000774   -0.035624    11.00000   -1.20000
H42B  2    0.849301   -0.051986    0.023826    11.00000   -1.20000
H42C  2    0.856140    0.037274    0.023306    11.00000   -1.20000
AFIX   0
C141  1    0.401188    0.473008    0.700127    11.00000    0.04109    0.02962 =
         0.04072    0.00170   -0.00936   -0.01322
AFIX   3
H141  2    0.339168    0.479318    0.677478    11.00000   -1.20000
AFIX   0
C24   1    1.069347    0.077902    0.272545    11.00000    0.02460    0.03953 =
         0.03140    0.01313   -0.01116   -0.00373
AFIX   3
H24   2    1.120047    0.038102    0.270895    11.00000   -1.20000
AFIX   0
C14   1    1.149473    0.176228    0.106977    11.00000    0.03122    0.02994 =
         0.04655    0.00767   -0.01104   -0.00358
AFIX   3
H14A  2    1.089924    0.172818    0.139017    11.00000   -1.20000
H14B  2    1.202435    0.140688    0.121327    11.00000   -1.20000
H14C  2    1.134553    0.163828    0.062507    11.00000   -1.20000
AFIX   0
C39   1    0.656692    0.346154    0.092051    11.00000    0.02462    0.02853 =
         0.03622   -0.00309    0.00211   -0.00527
AFIX   3
H39A  2    0.726532    0.330334    0.079141    11.00000   -1.20000
H39B  2    0.652122    0.385394    0.124781    11.00000   -1.20000
H39C  2    0.626091    0.366044    0.052310    11.00000   -1.20000
AFIX   0
C123  1    0.097425    0.367481    0.411583    11.00000    0.04337    0.03642 =
         0.02764    0.00168   -0.00729   -0.00377
AFIX   3
H123  2    0.084275    0.362771    0.366713    11.00000   -1.20000
AFIX   0
C103  1    0.331981    0.009652    0.506880    11.00000    0.02842    0.02358 =
         0.03845   -0.00559    0.01262   -0.00463
AFIX   3
H103  2    0.289541   -0.006998    0.477270    11.00000   -1.20000
AFIX   0
C108  1    0.407058    0.251208    0.373500    11.00000    0.03108    0.02438 =
         0.02318    0.00243   -0.00131   -0.00157
C118  1    0.105064    0.421608    0.662686    11.00000    0.02101    0.02824 =
         0.02598   -0.00021    0.00284    0.00411
AFIX   3
H118  2    0.042174    0.447668    0.659246    11.00000   -1.20000
AFIX   0
C40   1    0.490639    0.300556    0.148069    11.00000    0.02049    0.03426 =
         0.04107    0.00548   -0.00015   -0.00069
AFIX   3
H40A  2    0.456909    0.323556    0.110689    11.00000   -1.20000
H40B  2    0.488199    0.336876    0.183199    11.00000   -1.20000
H40C  2    0.457539    0.255786    0.166219    11.00000   -1.20000
AFIX   0
C121  1    0.103949    0.311582    0.525836    11.00000    0.01945    0.02379 =
         0.02518    0.00214   -0.00034   -0.00094
C106  1    0.457005    0.060131    0.596682    11.00000    0.01902    0.02544 =
         0.03342    0.00562    0.01027    0.00228
C41   1    0.712420    0.004504    0.052254    11.00000    0.03174    0.02408 =
         0.03011    0.00019   -0.00496   -0.00063
AFIX   3
H41   2    0.721041   -0.001216    0.101044    11.00000   -1.20000
AFIX   0
C27   1    0.870265    0.335884    0.246269    11.00000    0.05331    0.02533 =
         0.06446    0.00296    0.00347   -0.00104
AFIX   3
H27A  2    0.933585    0.348613    0.259839    11.00000   -1.20000
H27B  2    0.820135    0.377633    0.255519    11.00000   -1.20000
H27C  2    0.878305    0.327036    0.198219    11.00000   -1.20000
AFIX   0
C11   1    0.920326    0.307944   -0.174272    11.00000    0.03786    0.04750 =
         0.02547   -0.00507   -0.00155   -0.00853
AFIX   3
H11A  2    0.911456    0.361194   -0.188772    11.00000   -1.20000
H11B  2    0.910736    0.276434   -0.211112    11.00000   -1.20000
H11C  2    0.987416    0.296914   -0.161402    11.00000   -1.20000
AFIX   0
C124  1    0.132959    0.433904    0.429704    11.00000    0.03804    0.02631 =
         0.02665    0.00672   -0.00259   -0.00162
AFIX   3
H124  2    0.140909    0.474304    0.397264    11.00000   -1.20000
AFIX   0
C104  1    0.353723   -0.035323    0.564775    11.00000    0.03125    0.02318 =
         0.04408   -0.00233    0.01704   -0.00408
AFIX   3
H104  2    0.325514   -0.082373    0.573675    11.00000   -1.20000
AFIX   0
C33   1    0.607629    0.214612    0.073252    11.00000    0.01196    0.02361 =
         0.02631    0.00455   -0.00404   -0.00633
C15   1    1.265745    0.267284    0.042843    11.00000    0.02250    0.04255 =
         0.03624   -0.00196    0.00301   -0.00095
AFIX   3
H15A  2    1.238975    0.258324    0.001013    11.00000   -1.20000
H15B  2    1.322335    0.231014    0.048803    11.00000   -1.20000
H15C  2    1.287396    0.318584    0.040993    11.00000   -1.20000
AFIX   0
C26   1    0.835387    0.262294    0.286852    11.00000    0.03410    0.02847 =
         0.03071   -0.00270   -0.00355   -0.00494
AFIX   3
H26   2    0.776456    0.246684    0.267002    11.00000   -1.20000
AFIX   0
C16   1    1.224944    0.272796    0.169557    11.00000    0.02391    0.04548 =
         0.03247    0.00083   -0.00698   -0.00405
AFIX   3
H16A  2    1.255194    0.321186    0.164637    11.00000   -1.20000
H16B  2    1.274994    0.232546    0.179777    11.00000   -1.20000
H16C  2    1.170764    0.274637    0.206097    11.00000   -1.20000
AFIX   0
C35   1    0.567295    0.170764   -0.033505    11.00000    0.03376    0.03254 =
         0.03165    0.00839   -0.01334   -0.00706
AFIX   3
H35   2    0.536405    0.180744   -0.073365    11.00000   -1.20000
AFIX   0
C34   1    0.563430    0.226751    0.012408    11.00000    0.02347    0.02583 =
         0.03038    0.00949   -0.00951   -0.00532
AFIX   3
H34   2    0.530740    0.274431    0.002668    11.00000   -1.20000
AFIX   0
C122  1    0.081729    0.306576    0.459226    11.00000    0.03545    0.03034 =
         0.03130   -0.00250   -0.00668   -0.00467
AFIX   3
H122  2    0.056329    0.262226    0.446056    11.00000   -1.20000
AFIX   0
C127  1    0.141580    0.171032    0.555105    11.00000    0.05992    0.02503 =
         0.05422    0.00789    0.00900    0.00256
AFIX   3
127A  2    0.114490    0.154732    0.515614    11.00000   -1.20000
127B  2    0.134400    0.132042    0.591233    11.00000   -1.20000
127C  2    0.211930    0.179342    0.543695    11.00000   -1.20000
AFIX   0
C131  1    0.158422    0.586056    0.478995    11.00000    0.05065    0.02551 =
         0.05101    0.00567   -0.00574    0.00180
AFIX   3
131A  2    0.183832    0.586466    0.431395    11.00000   -1.20000
131B  2    0.178852    0.630346    0.499175    11.00000   -1.20000
131C  2    0.085882    0.587186    0.483625    11.00000   -1.20000
AFIX   0
C43   1    0.650851   -0.058622    0.035798    11.00000    0.06516    0.02877 =
         0.10623    0.01286   -0.04831   -0.00925
AFIX   3
H43A  2    0.586861   -0.056452    0.063688    11.00000   -1.20000
H43B  2    0.687183   -0.107272    0.044178    11.00000   -1.20000
H43C  2    0.639773   -0.052912   -0.011552    11.00000   -1.20000
AFIX   0
C105  1    0.417177   -0.011535    0.609023    11.00000    0.02797    0.02242 =
         0.04010    0.00942    0.01296    0.00393
AFIX   3
H105  2    0.432587   -0.042656    0.646793    11.00000   -1.20000
AFIX   0
C3    1    0.836159    0.510368    0.037560    11.00000    0.02829    0.01729 =
         0.03128    0.00735    0.00399    0.00195
AFIX   3
H3    2    0.784989    0.539868    0.017890    11.00000   -1.20000
AFIX   0
C29   1    0.966431   -0.005736    0.210824    11.00000    0.02643    0.02842 =
         0.03159    0.00505   -0.00313   -0.00606
AFIX   3
H29   2    0.894850   -0.007246    0.204364    11.00000   -1.20000
AFIX   0
C109  1    0.395848    0.330960    0.401800    11.00000    0.05105    0.02104 =
         0.03149    0.00161   -0.00629   -0.00333
AFIX   3
109A  2    0.334768    0.336680    0.432550    11.00000   -1.20000
109B  2    0.393058    0.368640    0.364610    11.00000   -1.20000
109C  2    0.452878    0.338160    0.425810    11.00000   -1.20000
AFIX   0
C113  1    0.636021    0.192744    0.649533    11.00000    0.02962    0.04286 =
         0.05752    0.00187   -0.01006   -0.00821
C36   1    0.616668    0.099030   -0.021426    11.00000    0.03666    0.02563 =
         0.02812    0.00430   -0.00625   -0.00850
AFIX   3
H36   2    0.619678    0.061930   -0.053866    11.00000   -1.20000
AFIX   0
C134  1    0.385704    0.269058    0.833107    11.00000    0.04577    0.04129 =
         0.04094    0.01204   -0.01948   -0.00837
AFIX   3
H134  2    0.381972    0.226427    0.863467    11.00000   -1.20000
AFIX   0
C136  1    0.467087    0.382300    0.791208    11.00000    0.04280    0.04580 =
         0.04872    0.00587   -0.02330   -0.01057
AFIX   3
H136  2    0.520127    0.413748    0.791648    11.00000   -1.20000
AFIX   0
C4    1    0.881376    0.539329    0.090152    11.00000    0.03053    0.02094 =
         0.03339   -0.00006    0.01192   -0.00327
AFIX   3
H4    2    0.858356    0.587179    0.106692    11.00000   -1.20000
AFIX   0
C140  1    0.183501    0.200323    0.850775    11.00000    0.03181    0.05727 =
         0.03973    0.01148   -0.00444   -0.00469
AFIX   3
140A  2    0.129611    0.168723    0.845035    11.00000   -1.20000
140B  2    0.156451    0.245093    0.874774    11.00000   -1.20000
140C  2    0.231891    0.171673    0.876565    11.00000   -1.20000
AFIX   0
C130  1    0.316466    0.506706    0.501910    11.00000    0.03666    0.03122 =
         0.08125    0.00183   -0.00941   -0.00705
AFIX   3
130A  2    0.342146    0.458816    0.521890    11.00000   -1.20000
130B  2    0.343556    0.548516    0.521779    11.00000   -1.20000
130C  2    0.336196    0.508296    0.453479    11.00000   -1.20000
AFIX   0
C142  1    0.490379    0.465424    0.644946    11.00000    0.04488    0.04287 =
         0.05497    0.00486    0.00045   -0.01591
AFIX   3
142A  2    0.551669    0.454064    0.665945    11.00000   -1.20000
142B  2    0.494729    0.512724    0.617936    11.00000   -1.20000
142C  2    0.481079    0.424524    0.616135    11.00000   -1.20000
AFIX   0
C22   1    1.008653    0.203137    0.306495    11.00000    0.03949    0.03821 =
         0.03139    0.00530   -0.01357   -0.01761
AFIX   3
H22   2    1.018863    0.248137    0.327106    11.00000   -1.20000
AFIX   0
C21   1    0.917409    0.197073    0.279836    11.00000    0.03377    0.03105 =
         0.02179    0.00250   -0.00347   -0.01014
C135  1    0.462021    0.317682    0.835142    11.00000    0.05108    0.05388 =
         0.05263    0.01455   -0.03051   -0.01339
AFIX   3
H135  2    0.510263    0.306822    0.865522    11.00000   -1.20000
AFIX   0
C128  1   -0.028330    0.236595    0.593960    11.00000    0.03588    0.04993 =
         0.07839    0.03273    0.00564   -0.00541
AFIX   3
128A  2   -0.062620    0.285045    0.606490    11.00000   -1.20000
128B  2   -0.039450    0.199245    0.631100    11.00000   -1.20000
128C  2   -0.054150    0.219645    0.554230    11.00000   -1.20000
AFIX   0
C126  1    0.084195    0.245665    0.578197    11.00000    0.02903    0.02277 =
         0.03338    0.00645   -0.00483   -0.00499
AFIX   3
H126  2    0.109605    0.258755    0.620527    11.00000   -1.20000
AFIX   0
C30   1    1.028031   -0.006564    0.140961    11.00000    0.05502    0.03820 =
         0.03930   -0.00050    0.00896   -0.00251
AFIX   3
H30A  2    1.006973    0.037376    0.113251    11.00000   -1.20000
H30B  2    1.017193   -0.052734    0.119331    11.00000   -1.20000
H30C  2    1.098603   -0.005464    0.146131    11.00000   -1.20000
AFIX   0
C139  1    0.285722    0.156202    0.742094    11.00000    0.04612    0.03577 =
         0.06181   -0.00384    0.01021   -0.01378
AFIX   3
139A  2    0.336922    0.130652    0.767474    11.00000   -1.20000
139B  2    0.315992    0.173362    0.697894    11.00000   -1.20000
139C  2    0.235542    0.121143    0.736674    11.00000   -1.20000
AFIX   0
C31   1    0.997323   -0.076817    0.254976    11.00000    0.05164    0.03645 =
         0.05291    0.01257   -0.01285   -0.00530
AFIX   3
H31A  2    1.067861   -0.077318    0.260806    11.00000   -1.20000
H31B  2    0.985223   -0.122348    0.232856    11.00000   -1.20000
H31C  2    0.957923   -0.075398    0.298876    11.00000   -1.20000
AFIX   0
C23   1    1.083839    0.144457    0.302439    11.00000    0.03436    0.04687 =
         0.03429    0.00929   -0.01470   -0.01523
AFIX   3
H23   2    1.144366    0.150067    0.320219    11.00000   -1.20000
AFIX   0
C28   1    0.802201    0.278423    0.361920    11.00000    0.06126    0.06112 =
         0.04259   -0.01373    0.00562   -0.00249
AFIX   3
H28A  2    0.788851    0.230733    0.386630    11.00000   -1.20000
H28B  2    0.741771    0.312333    0.365180    11.00000   -1.20000
H28C  2    0.854661    0.301823    0.381110    11.00000   -1.20000
AFIX   0
C110  1    0.324202    0.243178    0.329549    11.00000    0.04669    0.02658 =
         0.03451   -0.00328   -0.01160    0.00027
AFIX   3
110A  2    0.338731    0.197418    0.304229    11.00000   -1.20000
110B  2    0.319411    0.287128    0.298329    11.00000   -1.20000
110C  2    0.261211    0.239828    0.358079    11.00000   -1.20000
AFIX   0
F1    5    0.464545   -0.007619    0.210867    11.00000    0.03892    0.05322 =
         0.08240    0.02026   -0.00808    0.00089
F5    5    0.225023    0.496547    0.176318    11.00000    0.11235    0.05483 =
         0.03853    0.01481   -0.01747   -0.02731
F2    5    0.333953    0.046805    0.280655    11.00000    0.07907    0.05675 =
         0.06614    0.00076   -0.00751    0.00617
F4    5    0.308189    0.012862    0.177639    11.00000    0.05833    0.09504 =
         0.10438   -0.02217   -0.03713    0.00068
F3    5    0.401841    0.113050    0.186536    11.00000    0.09359    0.04749 =
         0.12353    0.03352   -0.00044   -0.00708
C111  1    0.511280    0.236462    0.332892    11.00000    0.04063    0.04177 =
         0.02819    0.00780    0.00509   -0.00408
AFIX   3
111A  2    0.563230    0.240232    0.362242    11.00000   -1.20000
111B  2    0.518930    0.274112    0.295672    11.00000   -1.20000
111C  2    0.516870    0.185962    0.315202    11.00000   -1.20000
AFIX   0
B1    4    0.377830    0.041506    0.212559    11.00000    0.03472    0.03116 =
         0.05241    0.00986   -0.01632    0.00049
C46   1    0.551970    0.548266    0.031626    11.00000    0.05756    0.05022 =
         0.06346   -0.00903   -0.00489    0.00959
AFIX   3
H46   2    0.585130    0.582265    0.054406    11.00000   -1.20000
AFIX   0
C45   1    0.463502    0.516666    0.063585    11.00000    0.05346    0.05564 =
         0.06468   -0.00299   -0.00583    0.01343
AFIX   3
H45   2    0.440462    0.528346    0.108445    11.00000   -1.20000
AFIX   0
B2    4    0.208011    0.489780    0.246146    11.00000    0.10967    0.04191 =
         0.03088    0.00693   -0.01515    0.00051
C143  1    0.406334    0.543910    0.740339    11.00000    0.08814    0.03659 =
         0.06501   -0.01032   -0.01545   -0.00868
AFIX   3
143A  2    0.358414    0.541640    0.780508    11.00000   -1.20000
143B  2    0.390194    0.589280    0.712798    11.00000   -1.20000
143C  2    0.473204    0.545521    0.753539    11.00000   -1.20000
AFIX   0
C44   1    0.413417    0.470389    0.032114    11.00000    0.07339    0.07002 =
         0.07454   -0.00925   -0.00110   -0.00350
AFIX   3
H44   2    0.354007    0.451629    0.053704    11.00000   -1.20000
AFIX   0
PART    1
SAME 0.04 0.01  F6a   >    F8a
F6    5    0.108466    0.467786    0.261279    21.00000    0.11560    0.10192 =
         0.06135    0.00198   -0.00455   -0.00278
F7    5    0.271464    0.433533    0.273977    21.00000    0.12630    0.06326 =
         0.06445    0.00117   -0.03356    0.00660
F8    5    0.211810    0.557337    0.279486    21.00000    0.18008    0.04411 =
         0.05127   -0.00148   -0.03029    0.00603
PART    2
F6A   5    0.111777    0.516376    0.269266   -21.00000    0.11560    0.10192 =
         0.06135    0.00198   -0.00455   -0.00278
F7A   5    0.277178    0.535098    0.266408   -21.00000    0.12630    0.06326 =
         0.06445    0.00117   -0.03356    0.00660
F8A   5    0.225637    0.414862    0.266490   -21.00000    0.18008    0.04411 =
         0.05127   -0.00148   -0.03029    0.00603
PART    1
SAME 0.04 0.01  C4sa   > C6sa
C4S   1    0.732484    0.164888    0.608178    31.00000    0.03502    0.06388 =
         0.08625    0.00229   -0.01484   -0.00271
AFIX  33
H4S1  2    0.742505    0.110015    0.614371    31.00000   -1.50000
H4S2  2    0.788384    0.188394    0.623078    31.00000   -1.50000
H4S3  2    0.728150    0.178469    0.560684    31.00000   -1.50000
AFIX   0
C5S   1    0.631968    0.164856    0.723295    31.00000    0.05946    0.07530 =
         0.06406   -0.00175   -0.01505   -0.01572
AFIX  33
H5S1  2    0.642331    0.109789    0.725960    31.00000   -1.50000
H5S2  2    0.567017    0.180276    0.746731    31.00000   -1.50000
H5S3  2    0.683970    0.186704    0.744277    31.00000   -1.50000
AFIX   0
C6S   1    0.617157    0.279079    0.642647    31.00000    0.05354    0.04714 =
         0.07372    0.00668   -0.02196   -0.01486
AFIX  33
H6S1  2    0.554217    0.294584    0.668651    31.00000   -1.50000
H6S2  2    0.614049    0.294555    0.595391    31.00000   -1.50000
H6S3  2    0.671212    0.302987    0.659519    31.00000   -1.50000
AFIX   0
PART    2
C4SA  1    0.727240    0.135090    0.654505   -31.00000    0.03502    0.06388 =
         0.08625    0.00229   -0.01484   -0.00271
AFIX  33
H4S4  2    0.706596    0.090311    0.681292   -31.00000   -1.50000
H4S5  2    0.777878    0.158136    0.675887   -31.00000   -1.50000
H4S6  2    0.754652    0.120543    0.609464   -31.00000   -1.50000
AFIX   0
C5SA  1    0.586928    0.212657    0.720106   -31.00000    0.05946    0.07530 =
         0.06406   -0.00175   -0.01505   -0.01572
AFIX  33
H5S4  2    0.567888    0.166509    0.745388   -31.00000   -1.50000
H5S5  2    0.527816    0.246946    0.716020   -31.00000   -1.50000
H5S6  2    0.633951    0.237141    0.743660   -31.00000   -1.50000
AFIX   0
C6SA  1    0.667529    0.264142    0.608225   -31.00000    0.05354    0.04714 =
         0.07372    0.00668   -0.02196   -0.01486
AFIX  33
H6S4  2    0.699376    0.250018    0.564041   -31.00000   -1.50000
H6S5  2    0.714295    0.289173    0.631561   -31.00000   -1.50000
H6S6  2    0.608914    0.298556    0.602852   -31.00000   -1.50000
AFIX   0
HKLF    4

REM  Compound X
REM R1 =  0.0426 for   15639 Fo > 4sig(Fo)  and  0.0707 for all   20373 data
REM   1020 parameters refined using    994 restraints

END

WGHT      0.0397     28.9057

REM Highest difference peak  3.518,  deepest hole -2.592,  1-sigma level  0.181
Q1    1   0.8987  0.2471  0.1209  11.00000  0.05    3.52
Q2    1   0.3743  0.3122  0.6151  11.00000  0.05    3.34
Q3    1   0.8773  0.1878  0.0521  11.00000  0.05    3.01
Q4    1   0.3540  0.2515  0.5520  11.00000  0.05    2.78
Q5    1   0.8589  0.2842  0.2418  11.00000  0.05    1.75
Q6    1   0.3834  0.2175  0.7482  11.00000  0.05    1.59
Q7    1   0.4133  0.1487  0.5903  11.00000  0.05    1.51
Q8    1   0.8460  0.3513  0.0736  11.00000  0.05    1.50
Q9    1   0.1603  0.4205  0.2610  11.00000  0.05    1.27
Q10   1   0.9998  0.3300  0.0418  11.00000  0.05    1.22
Q11   1   0.7527  0.2032  0.3160  11.00000  0.05    1.15
Q12   1   0.1453  0.5485  0.2904  11.00000  0.05    1.15
Q13   1   0.4834  0.1764  0.4802  11.00000  0.05    1.13
Q14   1   0.9954  0.2648 -0.0220  11.00000  0.05    1.11
Q15   1   0.7959  0.2219  0.0781  11.00000  0.05    1.05
Q16   1   0.4760  0.2331  0.5601  11.00000  0.05    1.03
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   15   -6    1     -0.46      0.00
   15   -6    4      0.40     -0.01
   15   -6    6      0.25     -0.01
   15   -6    7     -0.13      0.00
   15   -6    9      0.01      0.00
   15   -6   10      0.15      0.00
   15   -5   -8      0.00     -0.01
   15   -5   -8      0.00     -0.01
   15   -5   -7     -0.11      0.01
   15   -5   -7     -0.11      0.01
   15   -5   -7     -0.11      0.01
   15   -5   -6      0.17      0.00
   15   -5   -6      0.17      0.00
   15   -5   -6      0.17      0.00
   15   -5   -5     -0.15      0.00
   15   -5    1     -0.02      0.01
   15   -5    5      0.27      0.00
   15   -5    8     -0.32      0.00
   15   -5    9      0.45     -0.01
   15   -4   -8     -0.49      0.00
   15   -4   -8     -0.49      0.00
   15   -4   -7      0.50      0.00
   15   -4   -7      0.50      0.00
   15   -4   -7      0.50      0.00
   15   -4   -6     -0.46      0.00
   15   -4   -5      0.38     -0.01
   15   -4   -4     -0.25      0.01
   15   -4   -3      0.06     -0.01
   15   -4   -3      0.06     -0.01
   15   -4   -2      0.20      0.01
   15   -4   -2      0.20      0.01
   15   -4   -1     -0.48      0.00
   15   -4    0      0.65      0.00
   15   -4    0      0.65      0.00
   15   -4    1     -0.57      0.01
   15   -4    1     -0.57      0.01
   15   -4    1     -0.57      0.01
   15   -4    4     -0.70     -0.01
   15   -4    7     -0.02      0.00
   15   -4    8      0.44      0.00
   15   -4    9     -0.64      0.00
   15   -4   13     -0.76      0.01
   15   -3   -9     -0.19      0.00
   15   -3   -9     -0.19      0.00
   15   -3   -8     -0.02      0.00
   15   -3   -8     -0.02      0.00
   15   -3   -8     -0.02      0.00
   15   -3   -7      0.30      0.00
   15   -3   -7      0.30      0.00
   15   -3   -6     -0.57      0.00
   15   -3   -6     -0.57      0.00
   15   -3   -5      0.74      0.00
   15   -3   -5      0.74      0.00
   15   -3   -4     -0.78      0.00
   15   -3   -3      0.63     -0.01
   15   -3   -3      0.63     -0.01
   15   -3   -2     -0.27      0.01
   15   -3   -1     -0.22      0.00
   15   -3    0      0.67      0.00
   15   -3    1     -0.87      0.00
   15   -3    2      0.66     -0.01
   15   -3    5      0.82      0.00
   15   -3    7      0.42      0.00
   15   -3    7      0.42      0.00
   15   -3    8      0.00      0.00
   15   -3    8      0.00      0.00
   15   -3    9     -0.27      0.00
   15   -3   10      0.35      0.00
   15   -2   -9     -0.09      0.00
   15   -2   -9     -0.09      0.00
   15   -2   -7      0.52     -0.01
   15   -2   -7      0.52     -0.01
   15   -2   -6     -0.82      0.01
   15   -2   -6     -0.82      0.01
   15   -2   -5      1.00     -0.01
   15   -2   -5      1.00     -0.01
   15   -2   -4     -1.06      0.01
   15   -2   -3      1.04     -0.01
   15   -2   -3      1.04     -0.01
   15   -2   -2     -0.97      0.00
   15   -2   -1      0.87      0.00
   15   -2   -1      0.87      0.00
   15   -2    0     -0.82      0.00
   15   -2    1      0.88      0.01
   15   -2    1      0.88      0.01
   15   -2    2     -1.13     -0.01
   15   -2    3      1.49      0.01
   15   -2    4     -1.75      0.00
   15   -2    5      1.69      0.00
   15   -2    6     -1.23      0.00
   15   -2    6     -1.23      0.00
   15   -2    7      0.49      0.00
   15   -2    7      0.49      0.00
   15   -2    8      0.23      0.00
   15   -2    9     -0.69      0.00
   15   -2   10      0.80      0.00
   15   -1   -9     -0.54      0.00
   15   -1   -8      0.06      0.00
   15   -1   -8      0.06      0.00
   15   -1   -7      0.53     -0.01
   15   -1   -6     -1.00      0.01
   15   -1   -5      1.21     -0.01
   15   -1   -5      1.21     -0.01
   15   -1   -4     -1.15      0.01
   15   -1   -4     -1.15      0.01
   15   -1   -3      0.95     -0.01
   15   -1   -1      0.61     -0.01
   15   -1    0     -0.65      0.00
   15   -1    1      0.90      0.00
   15   -1    1      0.90      0.00
   15   -1    2     -1.34     -0.01
   15   -1    2     -1.34     -0.01
   15   -1    3      1.89      0.01
   15   -1    4     -2.34     -0.01
   15   -1    4     -2.34     -0.01
   15   -1    5      2.44      0.01
   15   -1    5      2.44      0.01
   15   -1    6     -2.08     -0.01
   15   -1    6     -2.08     -0.01
   15   -1    7      1.32      0.01
   15   -1    8     -0.41      0.00
   15   -1    9     -0.36      0.00
   15   -1   10      0.81     -0.01
   15   -1   11     -0.92      0.01
   15    0  -10      0.75     -0.01
   15    0   -9     -0.73      0.01
   15    0   -8      0.40      0.00
   15    0   -8      0.40      0.00
   15    0   -7      0.08      0.00
   15    0   -6     -0.47      0.00
   15    0   -6     -0.47      0.00
   15    0   -5      0.63      0.00
   15    0   -5      0.63      0.00
   15    0   -1      0.55      0.00
   15    0    0     -0.76      0.00
   15    0    0     -0.76      0.00
   15    0    1      0.99      0.00
   15    0    1      0.99      0.00
   15    0    2     -1.22      0.00
   15    0    3      1.40      0.00
   15    0    4     -1.49      0.00
   15    0    4     -1.49      0.00
   15    0    4     -1.49      0.00
   15    0    5      1.43      0.00
   15    0    5      1.43      0.00
   15    0    6     -1.16      0.00
   15    0    6     -1.16      0.00
   15    0    7      0.71      0.00
   15    0    8     -0.20      0.01
   15    0    9     -0.24     -0.01
   15    0   10      0.50      0.01
   15    0   11     -0.57      0.00
   15    0   12      0.47      0.00
   15    1  -10      0.43     -0.01
   15    1   -8     -0.11      0.00
   15    1   -8     -0.11      0.00
   15    1   -7      0.54      0.00
   15    1   -7      0.54      0.00
   15    1   -6     -0.76      0.00
   15    1   -6     -0.76      0.00
   15    1   -5      0.65      0.00
   15    1   -4     -0.32      0.00
   15    1   -3      0.03      0.00
   15    1   -2     -0.06      0.00
   15    1   -1      0.49      0.00
   15    1   -1      0.49      0.00
   15    1    0     -1.23     -0.01
   15    1    0     -1.23     -0.01
   15    1    1      2.06      0.01
   15    1    1      2.06      0.01
   15    1    2     -2.76      0.00
   15    1    2     -2.76      0.00
   15    1    3      3.14      0.00
   15    1    4     -3.13      0.00
   15    1    5      2.74      0.00
   15    1    5      2.74      0.00
   15    1    6     -2.07      0.00
   15    1    6     -2.07      0.00
   15    1    7      1.26      0.00
   15    1    7      1.26      0.00
   15    1    8     -0.47      0.00
   15    1    8     -0.47      0.00
   15    1    9     -0.17      0.00
   15    1   10      0.60      0.00
   15    1   11     -0.80      0.01
   15    1   12      0.81     -0.01
   15    2  -10      1.03      0.00
   15    2   -9     -0.84      0.00
   15    2   -8      0.38      0.00
   15    2   -7      0.15      0.00
   15    2   -7      0.15      0.00
   15    2   -5      0.44      0.00
   15    2   -4     -0.07      0.00
   15    2   -3     -0.41      0.00
   15    2   -2      0.71      0.00
   15    2   -1     -0.66      0.01
   15    2   -1     -0.66      0.01
   15    2    0      0.22     -0.01
   15    2    0      0.22     -0.01
   15    2    1      0.46      0.01
   15    2    1      0.46      0.01
   15    2    2     -1.19      0.00
   15    2    4     -2.07      0.00
   15    2    5      2.03      0.00
   15    2    5      2.03      0.00
   15    2    6     -1.74      0.00
   15    2    6     -1.74      0.00
   15    2    7      1.32      0.00
   15    2    7      1.32      0.00
   15    2    8     -0.89      0.00
   15    2    8     -0.89      0.00
   15    2    9      0.53      0.00
   15    2    9      0.53      0.00
   15    2   10     -0.25      0.00
   15    2   11      0.07      0.00
   15    2   12     -0.01      0.00
   15    2   13      0.10      0.00
   15    3  -10      0.60      0.00
   15    3   -9     -0.42      0.00
   15    3   -8      0.08      0.00
   15    3   -7      0.26      0.00
   15    3   -5      0.27      0.00
   15    3   -3     -0.57      0.00
   15    3   -2      0.92     -0.01
   15    3   -2      0.92     -0.01
   15    3   -1     -1.01      0.01
   15    3   -1     -1.01      0.01
   15    3    0      0.79     -0.01
   15    3    3      0.71     -0.01
   15    3    4     -0.92      0.01
   15    3    5      0.85     -0.01
   15    3    5      0.85     -0.01
   15    3    6     -0.62      0.00
   15    3    6     -0.62      0.00
   15    3    7      0.39      0.00
   15    3    7      0.39      0.00
   15    3    8     -0.29      0.00
   15    3    8     -0.29      0.00
   15    3    9      0.33      0.00
   15    3    9      0.33      0.00
   15    3   10     -0.37      0.00
   15    3   10     -0.37      0.00
   15    3   11      0.31      0.00
   15    3   12     -0.14      0.00
   15    3   13     -0.02      0.00
   15    4   -8      0.32      0.00
   15    4   -5      0.56      0.00
   15    4   -2      0.13      0.00
   15    4   -1     -0.38      0.01
   15    4    0      0.42     -0.01
   15    4    3      0.83      0.00
   15    4    4     -1.12      0.01
   15    4    5      1.08      0.00
   15    4    5      1.08      0.00
   15    4    6     -0.79      0.00
   15    4    6     -0.79      0.00
   15    4    7      0.51      0.00
   15    4    7      0.51      0.00
   15    4    8     -0.45     -0.01
   15    4    8     -0.45     -0.01
   15    4    9      0.65      0.01
   15    4    9      0.65      0.01
   15    4   10     -0.93     -0.01
   15    4   10     -0.93     -0.01
   15    4   11      1.05      0.01
   15    4   12     -0.88     -0.01
   15    4   13      0.52      0.01
   15    4   14     -0.17     -0.01
   15    5   -3     -0.16      0.00
   15    5   -2      0.29     -0.01
   15    5   -1     -0.62      0.01
   15    5    3     -1.00     -0.01
   15    5    4      0.81      0.01
   15    5    5     -0.82     -0.01
   15    5    6      0.98      0.01
   15    5    7     -1.06      0.00
   15    5    8      0.80      0.00
   15    5    9     -0.18      0.00
   15    5   10     -0.58      0.00
   15    5   11      1.13      0.00
   15    5   12     -1.26      0.00
   15    5   13      1.02      0.00
   15    5   14     -0.66      0.00
   15    6   -3     -0.42      0.00
   15    6   -2      0.46      0.00
   15    6    3     -1.13     -0.01
   15    6    4      1.00      0.01
   15    6    5     -1.08     -0.01
   15    6    6      1.33      0.01
   15    6    7     -1.47      0.00
   15    6    8      1.21      0.00
   15    6    9     -0.48      0.00
   15    6   10     -0.46      0.00
   15    6   11      1.18      0.00
   15    6   12     -1.39      0.00
   15    6   13      1.07      0.00
   15    6   14     -0.50      0.00
   15    7    4      0.30      0.01
   15    7    5     -0.57      0.00
   15    7    6      1.06      0.00
   15    7    7     -1.51      0.00
   15    7    8      1.59      0.00
   15    7    9     -1.13      0.00
   15    7   10      0.30      0.00
   15    7   11      0.51      0.00
   15    7   12     -0.94      0.00
   15    7   13      0.90      0.00
   15    8    4      0.74      0.00
   15    8    5     -0.74      0.00
   15    8    6      0.93      0.00
   15    8    7     -1.18      0.00
   15    8    8      1.24      0.00
   15    8    9     -0.97     -0.01
   15    8   10      0.47      0.01
   15    8   11     -0.03     -0.01
   15    8   12     -0.14      0.00
   15    8   13      0.01      0.00
   15    9    5      0.16      0.00
   15    9    6     -0.14      0.00
   15    9    7      0.07      0.00
   15    9    8     -0.11      0.00
   15    9    9      0.33      0.00
   15    9   10     -0.62      0.00
   15    9   11      0.77      0.00
   15    9   12     -0.62      0.00
   15   10    5      0.37      0.00
   15   10    6     -0.29      0.00
   15   10    7      0.17      0.00
   15   10    8     -0.10      0.00
   15   10    9      0.13      0.00
   15   10   10     -0.22      0.00
   15   11    7      0.59      0.00
   15   11    9      0.83      0.00
   15   11   10     -0.85      0.00
   15   12    7      0.91      0.00
   16   -7    3     -0.09      0.00
   16   -6   -1      0.15      0.00
   16   -6    0     -0.05      0.00
   16   -6    1     -0.05      0.00
   16   -6    5     -0.22      0.00
   16   -6    6      0.22      0.00
   16   -5   -3      0.94     -0.01
   16   -5   -2     -0.73      0.01
   16   -5    0      0.25      0.00
   16   -5    6      0.18     -0.01
   16   -5    8      0.25     -0.01
   16   -4   -4     -0.48      0.00
   16   -4   -3      0.80      0.00
   16   -4   -2     -0.80      0.00
   16   -4   -1      0.47      0.00
   16   -4    2      0.23      0.00
   16   -4    5      0.20      0.00
   16   -4    7     -0.07      0.00
   16   -4    8      0.05      0.00
   16   -3   -4     -0.76      0.01
   16   -3   -3      0.84     -0.01
   16   -3   -2     -0.65      0.00
   16   -3    0      0.15      0.00
   16   -3    2     -0.12     -0.01
   16   -3    6     -0.40      0.00
   16   -3    7     -0.22      0.00
   16   -2   -6     -0.21      0.00
   16   -2   -5      0.57      0.00
   16   -2   -5      0.57      0.00
   16   -2   -4     -0.88      0.00
   16   -2   -3      0.96     -0.01
   16   -2   -3      0.96     -0.01
   16   -2   -2     -0.72      0.01
   16   -2   -2     -0.72      0.01
   16   -2   -1      0.21      0.00
   16   -2    0      0.29      0.00
   16   -2    2      0.21      0.00
   16   -2    3      0.34      0.00
   16   -2    5      0.91      0.01
   16   -2    6     -0.57     -0.01
   16   -1   -6     -0.06      0.00
   16   -1   -5      0.24      0.00
   16   -1   -5      0.24      0.00
   16   -1   -4     -0.41      0.00
   16   -1   -3      0.53      0.00
   16   -1   -3      0.53      0.00
   16   -1   -1      0.49      0.00
   16   -1    0     -0.49      0.00
   16   -1    1      0.69      0.00
   16   -1    2     -1.10      0.00
   16   -1    3      1.55      0.00
   16   -1    4     -1.75      0.00
   16   -1    5      1.49      0.00
   16    0   -6     -0.39      0.00
   16    0   -6     -0.39      0.00
   16    0   -5      0.45     -0.01
   16    0   -5      0.45     -0.01
   16    0   -4     -0.37      0.01
   16    0   -3      0.23     -0.01
   16    0   -2     -0.14      0.01
   16    0    1      1.10      0.00
   16    0    2     -1.86      0.00
   16    0    3      2.56      0.00
   16    1   -7     -0.06      0.00
   16    1   -6     -0.06      0.00
   16    1   -5     -0.03      0.00
   16    1   -5     -0.03      0.00
   16    1   -4      0.29      0.00
   16    1   -3     -0.56      0.00
   16    1   -2      0.69      0.00
   16    1   -1     -0.57      0.00
   16    1    0      0.18      0.00
   16    1    1      0.41      0.00
   16    1    2     -1.04      0.00
   16    2   -7      0.50      0.00
   16    2   -5      0.24      0.00
   16    2   -4      0.28      0.00
   16    2   -3     -0.78      0.00
   16    2   -1     -0.71      0.01
   16    2    0     -0.04     -0.01
   16    2    4     -2.84      0.01
   16    3   -4      0.10      0.00
   16    3   -3     -0.69      0.00
   16    3   12     -0.33      0.00
   16    4   11      0.65      0.00
   16    4   12     -0.47      0.00
   16    5   11      1.29      0.01
   16    6   11      0.96      0.00
   17   -2    1     -0.04      0.01
   17   -2    2     -0.37      0.00
   17   -2    3      0.93      0.00
   17   -2    4     -1.25      0.00
   17   -2    5      1.07      0.00
   17   -1   -1      0.13      0.00
   17   -1    0      0.21      0.00
   17   -1    1     -0.22      0.00
   17   -1    2     -0.19      0.00
   17   -1    4     -1.22      0.00
   17    0   -1     -0.26      0.00
   17    0    0      0.18      0.00
   17    0    1      0.12      0.00
   17    0    2     -0.62      0.00
   17    1   -2      0.53      0.01
   17    1   -1     -0.37      0.00
   17    1    0     -0.05      0.00
   17    1    1      0.73      0.00
   17    2   -2      1.18      0.00
   17    2   -2      1.18      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (APPEND TO CIF)
# 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  0.000  0.000  0.500       174        44 ' '
   2  0.437  0.632  0.519        21         2 ' '
   3  0.563  0.368  0.481        21         2 ' '
_platon_squeeze_details                           ?
TITL Compound X
CELL   13.3370   17.4600   19.7050     86.89     83.44     85.50
SPGR P-1
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.904 0.068 0.500 !       5.89 eA-3
C102 0.951 1.008 0.550 !       5.82 eA-3
Q103 1.004 0.706 0.983 !       4.37 eA-3
Q104 0.889 0.213 0.091 !       4.28 eA-3
C105 0.035 0.971 0.534 !       4.20 eA-3
Q106 0.636 0.714 0.421 !       4.10 eA-3
Q107 0.627 0.687 0.392 !       3.68 eA-3
Q108 0.497 0.210 0.513 !       3.62 eA-3
Q109 0.109 0.758 0.881 !       3.48 eA-3
Q110 0.879 0.184 0.064 !       3.42 eA-3
Q111 0.388 0.215 0.748 !       3.00 eA-3
Q112 0.859 0.288 0.236 !       2.95 eA-3
Q113 0.590 0.862 0.402 !       2.83 eA-3
Q114 0.641 0.741 0.445 !       2.76 eA-3
Q115 0.158 0.659 0.915 !       2.59 eA-3
Q116 0.750 0.208 0.313 !       1.96 eA-3
Q117 0.983 0.877 0.965 !       1.62 eA-3
Q118 0.841 0.585 0.737 !       1.55 eA-3
Q119 0.112 0.508 0.248 !       1.49 eA-3
Q120 0.531 0.620 0.505 !       1.36 eA-3
Q121 0.221 0.484 0.253 !       1.32 eA-3
Q122 0.013 0.793 0.906 !       1.32 eA-3
Q123 0.283 0.480 0.282 !       1.31 eA-3
C124 0.441 0.585 0.560 !       1.28 eA-3
Q125 0.986 0.728 0.028 !       1.27 eA-3
Q126 0.527 0.767 0.434 !       1.26 eA-3
Q127 0.748 0.449 0.726 !       1.26 eA-3
Q128 0.745 0.712 0.184 !       1.23 eA-3
Q129 0.751 0.874 0.270 !       1.22 eA-3
Q130 0.150 0.532 0.282 !       1.17 eA-3
Q131 0.706 0.496 0.735 !       1.11 eA-3
Q132 0.204 0.781 0.919 !       1.09 eA-3
Q133 0.471 0.165 0.488 !       1.08 eA-3
Q134 0.470 0.420 0.627 !       1.06 eA-3
Q135 0.720 0.765 0.660 !       1.06 eA-3
Q136 0.248 0.421 0.285 !       1.05 eA-3
Q137 0.357 0.196 0.598 !       1.04 eA-3
Q138 0.409 0.825 0.264 !       1.04 eA-3
Q139 0.640 0.296 0.794 !       1.03 eA-3
Q140 0.671 0.165 0.703 !       1.02 eA-3
Q141 0.579 0.420 0.373 !       1.02 eA-3
Q142 0.471 0.819 0.672 !       1.02 eA-3
Q143 0.544 0.718 0.406 !       1.02 eA-3
Q144 0.107 0.686 0.891 !       1.01 eA-3
Q145 0.169 0.626 0.507 !       1.00 eA-3
Q146 0.096 0.678 0.099 !       0.99 eA-3
Q147 0.875 0.222 0.409 !       0.99 eA-3
C148 0.962 0.070 0.546 !       0.98 eA-3
Q149 0.687 0.753 0.253 !       0.98 eA-3
Q150 0.327 0.309 0.736 !       0.97 eA-3
Q151 0.655 0.531 0.470 !       0.97 eA-3
Q152 0.841 0.293 0.913 !       0.97 eA-3
Q153 0.710 0.686 0.469 !       0.96 eA-3
Q154 0.917 0.248 0.171 !       0.96 eA-3
Q155 0.470 0.698 0.724 !       0.95 eA-3
Q156 0.438 0.911 0.473 !       0.95 eA-3
Q157 0.967 0.300 0.109 !       0.95 eA-3
Q158 0.233 0.798 0.002 !       0.94 eA-3
Q159 0.421 0.207 0.456 !       0.94 eA-3
C160 0.040 0.922 0.515 !       0.93 eA-3
Q161 0.968 0.209 0.606 !       0.93 eA-3
Q162 0.252 0.189 0.661 !       0.93 eA-3
Q163 0.112 0.174 0.511 !       0.93 eA-3
Q164 0.126 0.202 0.878 !       0.93 eA-3
Q165 0.640 0.472 0.224 !       0.93 eA-3
Q166 0.701 0.251 0.580 !       0.92 eA-3
Q167 0.688 0.481 0.559 !       0.92 eA-3
Q168 0.739 0.122 0.646 !       0.92 eA-3
Q169 0.470 0.482 0.000 !       0.92 eA-3
Q170 0.657 0.671 0.328 !       0.92 eA-3
Q171 0.592 0.433 0.225 !       0.92 eA-3
Q172 0.844 0.810 0.171 !       0.92 eA-3
Q173 0.469 0.552 0.743 !       0.92 eA-3
Q174 0.140 0.931 0.840 !       0.91 eA-3
Q175 0.744 0.205 0.571 !       0.91 eA-3
Q176 0.805 0.310 0.204 !       0.91 eA-3
Q177 0.610 0.467 0.990 !       0.91 eA-3
Q178 0.410 0.450 0.533 !       0.91 eA-3
Q179 0.749 0.761 0.214 !       0.90 eA-3
Q180 0.546 0.449 0.675 !       0.90 eA-3
Q181 0.340 0.546 0.522 !       0.90 eA-3
Q182 0.925 0.412 0.007 !       0.90 eA-3
Q183 0.409 0.893 0.984 !       0.90 eA-3
Q184 0.604 0.254 0.087 !       0.90 eA-3
Q185 0.503 0.392 0.176 !       0.89 eA-3
Q186 0.859 0.313 0.924 !       0.89 eA-3
Q187 0.697 0.794 0.706 !       0.88 eA-3
Q188 0.937 0.020 0.957 !       0.88 eA-3
Q189 0.954 0.096 0.233 !       0.88 eA-3
Q190 0.078 0.892 0.908 !       0.88 eA-3
C191 0.093 0.019 0.550 !       0.88 eA-3
Q192 0.313 0.137 0.759 !       0.88 eA-3
Q193 0.159 0.905 0.671 !       0.87 eA-3
Q194 0.265 0.278 0.577 !       0.87 eA-3
Q195 0.642 0.712 0.108 !       0.87 eA-3
Q196 0.112 0.716 0.846 !       0.87 eA-3
Q197 0.360 0.104 0.781 !       0.86 eA-3
Q198 0.237 0.827 0.339 !       0.86 eA-3
Q199 0.480 0.216 0.469 !       0.86 eA-3
;
_shelx_fab_checksum              23563
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.36411(2) 0.28469(2) 0.58274(2) 0.01837(7) Uani 1 1 d . U . . .
Au1 Au 0.88882(2) 0.21502(2) 0.08826(2) 0.01684(7) Uani 1 1 d . U . . .
As1 As 0.99562(5) 0.29685(4) 0.01194(3) 0.01998(13) Uani 1 1 d . U . . .
As2 As 0.49454(5) 0.20064(4) 0.52185(4) 0.02373(15) Uani 1 1 d . U . . .
C17 C 0.7994(5) 0.1485(4) 0.1536(3) 0.0209(12) Uani 1 1 d . U . . .
C117 C 0.2521(5) 0.3527(4) 0.6334(3) 0.0208(12) Uani 1 1 d . U . . .
C133 C 0.3144(6) 0.2831(4) 0.7871(4) 0.0300(14) Uani 1 1 d . U . . .
N1 N 0.8693(4) 0.3333(3) -0.0554(3) 0.0202(10) Uani 1 1 d . U . . .
N2 N 1.0955(4) 0.3113(3) 0.0896(3) 0.0205(10) Uani 1 1 d . U . . .
N5 N 0.4051(4) 0.1941(3) 0.4332(3) 0.0236(11) Uani 1 1 d . U . . .
C32 C 0.6573(5) 0.1419(4) 0.0838(3) 0.0204(12) Uani 1 1 d . U . . .
N8 N 0.2437(4) 0.3697(3) 0.7000(3) 0.0204(10) Uani 1 1 d . U . . .
C20 C 0.9059(5) 0.1292(4) 0.2486(3) 0.0226(12) Uani 1 1 d . U . . .
N4 N 0.7068(4) 0.1264(3) 0.1453(3) 0.0203(10) Uani 1 1 d . U . . .
C125 C 0.1561(5) 0.4425(4) 0.4960(3) 0.0246(13) Uani 1 1 d . U . . .
N6 N 0.5589(4) 0.1570(4) 0.6161(3) 0.0304(12) Uani 1 1 d D U . . .
C1 C 0.9464(5) 0.3942(4) 0.0446(3) 0.0198(11) Uani 1 1 d . U . . .
C18 C 0.7337(5) 0.0836(4) 0.2482(3) 0.0233(13) Uani 1 1 d . U . . .
H18 H 0.7276 0.0599 0.2918 0.028 Uiso 1 1 d R U . . .
N7 N 0.1661(4) 0.3846(3) 0.6110(3) 0.0200(10) Uani 1 1 d . U . . .
C102 C 0.3734(5) 0.0801(4) 0.4944(3) 0.0243(13) Uani 1 1 d . U . . .
C101 C 0.4329(5) 0.1054(4) 0.5403(3) 0.0217(12) Uani 1 1 d . U . . .
C112 C 0.5271(5) 0.0908(4) 0.6362(4) 0.0291(14) Uani 1 1 d . U . . .
H112 H 0.5477 0.0648 0.6753 0.035 Uiso 1 1 d R U . . .
C129 C 0.2005(6) 0.5142(4) 0.5158(4) 0.0281(14) Uani 1 1 d . U . . .
H129 H 0.1827 0.5192 0.5651 0.034 Uiso 1 1 d R U . . .
C25 C 0.9799(5) 0.0681(4) 0.2452(3) 0.0244(12) Uani 1 1 d . U . . .
C12 C 1.0765(5) 0.3759(4) 0.1180(3) 0.0247(13) Uani 1 1 d . U . . .
H12 H 1.1147 0.3911 0.1509 0.030 Uiso 1 1 d R U . . .
C107 C 0.3628(5) 0.1313(4) 0.4345(3) 0.0257(13) Uani 1 1 d . U . . .
H107 H 0.3267 0.1190 0.3995 0.031 Uiso 1 1 d R U . . .
C19 C 0.6657(5) 0.0872(4) 0.2031(3) 0.0243(13) Uani 1 1 d . U . . .
H19 H 0.6028 0.0669 0.2095 0.029 Uiso 1 1 d R U . . .
C6 C 0.9919(5) 0.4245(4) 0.0953(3) 0.0230(12) Uani 1 1 d . U . . .
C119 C 0.1537(5) 0.4126(4) 0.7185(3) 0.0288(14) Uani 1 1 d . U . . .
H119 H 0.1315 0.4313 0.7613 0.035 Uiso 1 1 d R U . . .
C120 C 0.1415(5) 0.3793(4) 0.5426(3) 0.0207(12) Uani 1 1 d . U . . .
C137 C 0.3951(6) 0.4011(4) 0.7470(4) 0.0298(14) Uani 1 1 d . U . . .
C13 C 1.1839(5) 0.2571(4) 0.1032(3) 0.0250(13) Uani 1 1 d . U . . .
C10 C 0.7363(6) 0.3157(4) -0.1305(4) 0.0333(16) Uani 1 1 d . U . . .
H10A H 0.6885 0.3083 -0.0909 0.040 Uiso 1 1 d R U . . .
H10B H 0.7206 0.2851 -0.1665 0.040 Uiso 1 1 d R U . . .
H10C H 0.7325 0.3690 -0.1455 0.040 Uiso 1 1 d R U . . .
C37 C 0.6612(5) 0.0827(4) 0.0383(3) 0.0243(12) Uani 1 1 d . U . . .
N3 N 0.8157(4) 0.1222(3) 0.2177(3) 0.0206(10) Uani 1 1 d . U . . .
C38 C 0.6014(5) 0.2768(4) 0.1232(3) 0.0243(13) Uani 1 1 d . U . . .
H38 H 0.6353 0.2565 0.1627 0.029 Uiso 1 1 d R U . . .
C7 C 0.8317(5) 0.4014(4) -0.0417(3) 0.0239(13) Uani 1 1 d . U . . .
H7 H 0.7828 0.4265 -0.0667 0.029 Uiso 1 1 d R U . . .
C132 C 0.3197(5) 0.3504(4) 0.7455(3) 0.0250(13) Uani 1 1 d . U . . .
C138 C 0.2362(6) 0.2249(4) 0.7806(4) 0.0319(15) Uani 1 1 d . U . . .
H138 H 0.1843 0.2500 0.7538 0.038 Uiso 1 1 d R U . . .
C9 C 0.8499(6) 0.2061(4) -0.0912(4) 0.0341(16) Uani 1 1 d . U . . .
H9A H 0.9133 0.1923 -0.0734 0.041 Uiso 1 1 d R U . . .
H9B H 0.8451 0.1763 -0.1301 0.041 Uiso 1 1 d R U . . .
H9C H 0.7953 0.1959 -0.0566 0.041 Uiso 1 1 d R U . . .
C8 C 0.8423(5) 0.2916(4) -0.1125(3) 0.0255(13) Uani 1 1 d . U . . .
C2 C 0.8675(5) 0.4371(4) 0.0141(3) 0.0224(12) Uani 1 1 d . U . . .
C5 C 0.9600(6) 0.4978(4) 0.1182(4) 0.0290(14) Uani 1 1 d . U . . .
H5 H 0.9916 0.5183 0.1521 0.035 Uiso 1 1 d R U . . .
C42 C 0.8163(8) -0.0029(6) 0.0124(6) 0.062(3) Uani 1 1 d . U . . .
H42A H 0.8091 0.0008 -0.0356 0.075 Uiso 1 1 d R U . . .
H42B H 0.8493 -0.0520 0.0238 0.075 Uiso 1 1 d R U . . .
H42C H 0.8561 0.0373 0.0233 0.075 Uiso 1 1 d R U . . .
C141 C 0.4012(6) 0.4730(4) 0.7001(4) 0.0363(16) Uani 1 1 d . U . . .
H141 H 0.3392 0.4793 0.6775 0.044 Uiso 1 1 d R U . . .
C24 C 1.0693(5) 0.0779(5) 0.2725(4) 0.0317(15) Uani 1 1 d . U . . .
H24 H 1.1200 0.0381 0.2709 0.038 Uiso 1 1 d R U . . .
C14 C 1.1495(6) 0.1762(4) 0.1070(4) 0.0357(17) Uani 1 1 d . U . . .
H14A H 1.0899 0.1728 0.1390 0.043 Uiso 1 1 d R U . . .
H14B H 1.2024 0.1407 0.1213 0.043 Uiso 1 1 d R U . . .
H14C H 1.1346 0.1638 0.0625 0.043 Uiso 1 1 d R U . . .
C39 C 0.6567(5) 0.3462(4) 0.0921(4) 0.0300(15) Uani 1 1 d . U . . .
H39A H 0.7265 0.3303 0.0791 0.036 Uiso 1 1 d R U . . .
H39B H 0.6521 0.3854 0.1248 0.036 Uiso 1 1 d R U . . .
H39C H 0.6261 0.3660 0.0523 0.036 Uiso 1 1 d R U . . .
C123 C 0.0974(6) 0.3675(5) 0.4116(4) 0.0356(16) Uani 1 1 d . U . . .
H123 H 0.0843 0.3628 0.3667 0.043 Uiso 1 1 d R U . . .
C103 C 0.3320(6) 0.0097(4) 0.5069(4) 0.0311(15) Uani 1 1 d . U . . .
H103 H 0.2895 -0.0070 0.4773 0.037 Uiso 1 1 d R U . . .
C108 C 0.4071(5) 0.2512(4) 0.3735(3) 0.0265(13) Uani 1 1 d . U . . .
C118 C 0.1051(5) 0.4216(4) 0.6627(3) 0.0258(13) Uani 1 1 d . U . . .
H118 H 0.0422 0.4477 0.6592 0.031 Uiso 1 1 d R U . . .
C40 C 0.4906(5) 0.3006(4) 0.1481(4) 0.0325(16) Uani 1 1 d . U . . .
H40A H 0.4569 0.3236 0.1107 0.039 Uiso 1 1 d R U . . .
H40B H 0.4882 0.3369 0.1832 0.039 Uiso 1 1 d R U . . .
H40C H 0.4575 0.2558 0.1662 0.039 Uiso 1 1 d R U . . .
C121 C 0.1039(5) 0.3116(4) 0.5258(3) 0.0231(12) Uani 1 1 d . U . . .
C106 C 0.4570(5) 0.0601(4) 0.5967(4) 0.0274(13) Uani 1 1 d . U . . .
C41 C 0.7124(6) 0.0045(4) 0.0523(4) 0.0286(14) Uani 1 1 d . U . . .
H41 H 0.7210 -0.0012 0.1010 0.034 Uiso 1 1 d R U . . .
C27 C 0.8703(7) 0.3359(5) 0.2463(5) 0.049(2) Uani 1 1 d . U . . .
H27A H 0.9336 0.3486 0.2598 0.059 Uiso 1 1 d R U . . .
H27B H 0.8201 0.3776 0.2555 0.059 Uiso 1 1 d R U . . .
H27C H 0.8783 0.3270 0.1982 0.059 Uiso 1 1 d R U . . .
C11 C 0.9203(6) 0.3079(5) -0.1743(4) 0.0367(17) Uani 1 1 d . U . . .
H11A H 0.9115 0.3612 -0.1888 0.044 Uiso 1 1 d R U . . .
H11B H 0.9107 0.2764 -0.2111 0.044 Uiso 1 1 d R U . . .
H11C H 0.9874 0.2969 -0.1614 0.044 Uiso 1 1 d R U . . .
C124 C 0.1330(6) 0.4339(4) 0.4297(4) 0.0307(15) Uani 1 1 d . U . . .
H124 H 0.1409 0.4743 0.3973 0.037 Uiso 1 1 d R U . . .
C104 C 0.3537(6) -0.0353(4) 0.5648(4) 0.0343(15) Uani 1 1 d . U . . .
H104 H 0.3255 -0.0824 0.5737 0.041 Uiso 1 1 d R U . . .
C33 C 0.6076(4) 0.2146(4) 0.0733(3) 0.0204(12) Uani 1 1 d . U . . .
C15 C 1.2657(5) 0.2673(5) 0.0428(4) 0.0343(16) Uani 1 1 d . U . . .
H15A H 1.2390 0.2583 0.0010 0.041 Uiso 1 1 d R U . . .
H15B H 1.3223 0.2310 0.0488 0.041 Uiso 1 1 d R U . . .
H15C H 1.2874 0.3186 0.0410 0.041 Uiso 1 1 d R U . . .
C26 C 0.8354(6) 0.2623(4) 0.2869(4) 0.0309(15) Uani 1 1 d . U . . .
H26 H 0.7765 0.2467 0.2670 0.037 Uiso 1 1 d R U . . .
C16 C 1.2249(6) 0.2728(5) 0.1696(4) 0.0337(16) Uani 1 1 d . U . . .
H16A H 1.2552 0.3212 0.1646 0.040 Uiso 1 1 d R U . . .
H16B H 1.2750 0.2325 0.1798 0.040 Uiso 1 1 d R U . . .
H16C H 1.1708 0.2746 0.2061 0.040 Uiso 1 1 d R U . . .
C35 C 0.5673(6) 0.1708(4) -0.0335(4) 0.0320(15) Uani 1 1 d . U . . .
H35 H 0.5364 0.1807 -0.0734 0.038 Uiso 1 1 d R U . . .
C34 C 0.5634(5) 0.2268(4) 0.0124(3) 0.0263(13) Uani 1 1 d . U . . .
H34 H 0.5307 0.2744 0.0027 0.032 Uiso 1 1 d R U . . .
C122 C 0.0817(6) 0.3066(4) 0.4592(4) 0.0320(15) Uani 1 1 d . U . . .
H122 H 0.0563 0.2622 0.4461 0.038 Uiso 1 1 d R U . . .
C127 C 0.1416(8) 0.1710(5) 0.5551(5) 0.048(2) Uani 1 1 d . U . . .
127A H 0.1145 0.1547 0.5156 0.058 Uiso 1 1 d R U . . .
127B H 0.1344 0.1320 0.5912 0.058 Uiso 1 1 d R U . . .
127C H 0.2119 0.1793 0.5437 0.058 Uiso 1 1 d R U . . .
C131 C 0.1584(7) 0.5861(4) 0.4790(5) 0.0429(19) Uani 1 1 d . U . . .
131A H 0.1838 0.5865 0.4314 0.051 Uiso 1 1 d R U . . .
131B H 0.1789 0.6303 0.4992 0.051 Uiso 1 1 d R U . . .
131C H 0.0859 0.5872 0.4836 0.051 Uiso 1 1 d R U . . .
C43 C 0.6509(8) -0.0586(5) 0.0358(6) 0.064(3) Uani 1 1 d . U . . .
H43A H 0.5869 -0.0565 0.0637 0.077 Uiso 1 1 d R U . . .
H43B H 0.6872 -0.1073 0.0442 0.077 Uiso 1 1 d R U . . .
H43C H 0.6398 -0.0529 -0.0116 0.077 Uiso 1 1 d R U . . .
C105 C 0.4172(5) -0.0115(4) 0.6090(4) 0.0322(15) Uani 1 1 d . U . . .
H105 H 0.4326 -0.0427 0.6468 0.039 Uiso 1 1 d R U . . .
C3 C 0.8362(5) 0.5104(4) 0.0376(4) 0.0267(13) Uani 1 1 d . U . . .
H3 H 0.7850 0.5399 0.0179 0.032 Uiso 1 1 d R U . . .
C29 C 0.9664(6) -0.0057(4) 0.2108(4) 0.0288(14) Uani 1 1 d . U . . .
H29 H 0.8949 -0.0072 0.2044 0.035 Uiso 1 1 d R U . . .
C109 C 0.3958(7) 0.3310(4) 0.4018(4) 0.0345(16) Uani 1 1 d . U . . .
109A H 0.3348 0.3367 0.4325 0.041 Uiso 1 1 d R U . . .
109B H 0.3931 0.3686 0.3646 0.041 Uiso 1 1 d R U . . .
109C H 0.4529 0.3382 0.4258 0.041 Uiso 1 1 d R U . . .
C113 C 0.6360(5) 0.1927(4) 0.6495(4) 0.0428(17) Uani 1 1 d D U . . .
C36 C 0.6167(6) 0.0990(4) -0.0214(4) 0.0298(14) Uani 1 1 d . U . . .
H36 H 0.6197 0.0619 -0.0539 0.036 Uiso 1 1 d R U . . .
C134 C 0.3857(7) 0.2691(5) 0.8331(4) 0.0418(19) Uani 1 1 d . U . . .
H134 H 0.3820 0.2264 0.8635 0.050 Uiso 1 1 d R U . . .
C136 C 0.4671(7) 0.3823(5) 0.7912(5) 0.044(2) Uani 1 1 d . U . . .
H136 H 0.5201 0.4137 0.7916 0.053 Uiso 1 1 d R U . . .
C4 C 0.8814(5) 0.5393(4) 0.0902(4) 0.0295(14) Uani 1 1 d . U . . .
H4 H 0.8584 0.5872 0.1067 0.035 Uiso 1 1 d R U . . .
C140 C 0.1835(6) 0.2003(5) 0.8508(4) 0.043(2) Uani 1 1 d . U . . .
140A H 0.1296 0.1687 0.8450 0.052 Uiso 1 1 d R U . . .
140B H 0.1565 0.2451 0.8748 0.052 Uiso 1 1 d R U . . .
140C H 0.2319 0.1717 0.8766 0.052 Uiso 1 1 d R U . . .
C130 C 0.3165(7) 0.5067(5) 0.5019(6) 0.049(2) Uani 1 1 d . U . . .
130A H 0.3421 0.4588 0.5219 0.059 Uiso 1 1 d R U . . .
130B H 0.3436 0.5485 0.5218 0.059 Uiso 1 1 d R U . . .
130C H 0.3362 0.5083 0.4535 0.059 Uiso 1 1 d R U . . .
C142 C 0.4904(7) 0.4654(5) 0.6449(5) 0.048(2) Uani 1 1 d . U . . .
142A H 0.5517 0.4541 0.6659 0.057 Uiso 1 1 d R U . . .
142B H 0.4947 0.5127 0.6179 0.057 Uiso 1 1 d R U . . .
142C H 0.4811 0.4245 0.6161 0.057 Uiso 1 1 d R U . . .
C22 C 1.0087(6) 0.2031(5) 0.3065(4) 0.0351(16) Uani 1 1 d . U . . .
H22 H 1.0189 0.2481 0.3271 0.042 Uiso 1 1 d R U . . .
C21 C 0.9174(6) 0.1971(4) 0.2798(3) 0.0286(13) Uani 1 1 d . U . . .
C135 C 0.4620(7) 0.3177(6) 0.8351(5) 0.051(2) Uani 1 1 d . U . . .
H135 H 0.5103 0.3068 0.8655 0.061 Uiso 1 1 d R U . . .
C128 C -0.0283(7) 0.2366(6) 0.5940(6) 0.057(3) Uani 1 1 d . U . . .
128A H -0.0626 0.2850 0.6065 0.068 Uiso 1 1 d R U . . .
128B H -0.0395 0.1992 0.6311 0.068 Uiso 1 1 d R U . . .
128C H -0.0542 0.2196 0.5542 0.068 Uiso 1 1 d R U . . .
C126 C 0.0842(5) 0.2457(4) 0.5782(4) 0.0284(14) Uani 1 1 d . U . . .
H126 H 0.1096 0.2588 0.6205 0.034 Uiso 1 1 d R U . . .
C30 C 1.0280(7) -0.0066(5) 0.1410(4) 0.045(2) Uani 1 1 d . U . . .
H30A H 1.0070 0.0374 0.1133 0.054 Uiso 1 1 d R U . . .
H30B H 1.0172 -0.0527 0.1193 0.054 Uiso 1 1 d R U . . .
H30C H 1.0986 -0.0055 0.1461 0.054 Uiso 1 1 d R U . . .
C139 C 0.2857(7) 0.1562(5) 0.7421(5) 0.049(2) Uani 1 1 d . U . . .
139A H 0.3369 0.1307 0.7675 0.058 Uiso 1 1 d R U . . .
139B H 0.3160 0.1734 0.6979 0.058 Uiso 1 1 d R U . . .
139C H 0.2355 0.1211 0.7367 0.058 Uiso 1 1 d R U . . .
C31 C 0.9973(7) -0.0768(5) 0.2550(5) 0.047(2) Uani 1 1 d . U . . .
H31A H 1.0679 -0.0773 0.2608 0.056 Uiso 1 1 d R U . . .
H31B H 0.9852 -0.1223 0.2329 0.056 Uiso 1 1 d R U . . .
H31C H 0.9579 -0.0754 0.2989 0.056 Uiso 1 1 d R U . . .
C23 C 1.0838(6) 0.1445(5) 0.3024(4) 0.0374(16) Uani 1 1 d . U . . .
H23 H 1.1444 0.1501 0.3202 0.045 Uiso 1 1 d R U . . .
C28 C 0.8022(8) 0.2784(6) 0.3619(5) 0.056(2) Uani 1 1 d . U . . .
H28A H 0.7889 0.2307 0.3866 0.067 Uiso 1 1 d R U . . .
H28B H 0.7418 0.3123 0.3652 0.067 Uiso 1 1 d R U . . .
H28C H 0.8547 0.3018 0.3811 0.067 Uiso 1 1 d R U . . .
C110 C 0.3242(6) 0.2432(4) 0.3295(4) 0.0355(16) Uani 1 1 d . U . . .
110A H 0.3387 0.1974 0.3042 0.043 Uiso 1 1 d R U . . .
110B H 0.3194 0.2871 0.2983 0.043 Uiso 1 1 d R U . . .
110C H 0.2612 0.2398 0.3581 0.043 Uiso 1 1 d R U . . .
F1 F 0.4645(4) -0.0076(3) 0.2109(3) 0.0592(15) Uani 1 1 d . U . . .
F5 F 0.2250(6) 0.4965(3) 0.1763(3) 0.0674(17) Uani 1 1 d . U . . .
F2 F 0.3340(5) 0.0468(4) 0.2807(3) 0.0681(16) Uani 1 1 d . U . . .
F4 F 0.3082(5) 0.0129(4) 0.1776(4) 0.083(2) Uani 1 1 d . U . . .
F3 F 0.4018(6) 0.1131(4) 0.1865(4) 0.090(2) Uani 1 1 d . U . . .
C111 C 0.5113(6) 0.2365(5) 0.3329(4) 0.0378(17) Uani 1 1 d . U . . .
111A H 0.5632 0.2402 0.3622 0.045 Uiso 1 1 d R U . . .
111B H 0.5189 0.2741 0.2957 0.045 Uiso 1 1 d R U . . .
111C H 0.5169 0.1860 0.3152 0.045 Uiso 1 1 d R U . . .
B1 B 0.3778(7) 0.0415(5) 0.2126(5) 0.0391(18) Uani 1 1 d . U . . .
C46 C 0.5520(8) 0.5483(6) 0.0316(6) 0.058(2) Uani 1 1 d . U . . .
H46 H 0.5851 0.5823 0.0544 0.069 Uiso 1 1 d R U . . .
C45 C 0.4635(8) 0.5167(6) 0.0636(6) 0.059(2) Uani 1 1 d . U . . .
H45 H 0.4405 0.5283 0.1084 0.071 Uiso 1 1 d R U . . .
B2 B 0.2080(7) 0.4898(4) 0.2461(4) 0.061(2) Uani 1 1 d D U . . .
C143 C 0.4063(10) 0.5439(5) 0.7403(6) 0.062(3) Uani 1 1 d . U . . .
143A H 0.3584 0.5416 0.7805 0.075 Uiso 1 1 d R U . . .
143B H 0.3902 0.5893 0.7128 0.075 Uiso 1 1 d R U . . .
143C H 0.4732 0.5455 0.7535 0.075 Uiso 1 1 d R U . . .
C44 C 0.4134(10) 0.4704(7) 0.0321(6) 0.073(3) Uani 1 1 d . U . . .
H44 H 0.3540 0.4516 0.0537 0.088 Uiso 1 1 d R U . . .
F6 F 0.1085(7) 0.4678(8) 0.2613(6) 0.094(3) Uani 0.612(12) 1 d D U P A 1
F7 F 0.2715(9) 0.4335(6) 0.2740(6) 0.084(3) Uani 0.612(12) 1 d D U P A 1
F8 F 0.2118(13) 0.5573(4) 0.2795(5) 0.091(3) Uani 0.612(12) 1 d D U P A 1
F6A F 0.1118(9) 0.5164(12) 0.2693(10) 0.094(3) Uani 0.388(12) 1 d D U P A 2
F7A F 0.2772(13) 0.5351(9) 0.2664(9) 0.084(3) Uani 0.388(12) 1 d D U P A 2
F8A F 0.2256(17) 0.4149(5) 0.2665(9) 0.091(3) Uani 0.388(12) 1 d D U P A 2
C4S C 0.7325(13) 0.1649(13) 0.6082(11) 0.061(3) Uani 0.397(11) 1 d D U P B 1
H4S1 H 0.7425 0.1100 0.6144 0.092 Uiso 0.397(11) 1 calc R U P B 1
H4S2 H 0.7884 0.1884 0.6231 0.092 Uiso 0.397(11) 1 calc R U P B 1
H4S3 H 0.7282 0.1785 0.5607 0.092 Uiso 0.397(11) 1 calc R U P B 1
C5S C 0.6320(16) 0.1649(12) 0.7233(5) 0.065(3) Uani 0.397(11) 1 d D U P B 1
H5S1 H 0.6423 0.1098 0.7260 0.098 Uiso 0.397(11) 1 calc R U P B 1
H5S2 H 0.5670 0.1803 0.7467 0.098 Uiso 0.397(11) 1 calc R U P B 1
H5S3 H 0.6840 0.1867 0.7443 0.098 Uiso 0.397(11) 1 calc R U P B 1
C6S C 0.6172(18) 0.2791(6) 0.6426(12) 0.057(3) Uani 0.397(11) 1 d D U P B 1
H6S1 H 0.5542 0.2946 0.6687 0.085 Uiso 0.397(11) 1 calc R U P B 1
H6S2 H 0.6140 0.2946 0.5954 0.085 Uiso 0.397(11) 1 calc R U P B 1
H6S3 H 0.6712 0.3030 0.6595 0.085 Uiso 0.397(11) 1 calc R U P B 1
C4SA C 0.7272(9) 0.1351(7) 0.6545(9) 0.061(3) Uani 0.603(11) 1 d D U P B 2
H4S4 H 0.7066 0.0903 0.6813 0.092 Uiso 0.603(11) 1 calc R U P B 2
H4S5 H 0.7779 0.1581 0.6759 0.092 Uiso 0.603(11) 1 calc R U P B 2
H4S6 H 0.7547 0.1205 0.6095 0.092 Uiso 0.603(11) 1 calc R U P B 2
C5SA C 0.5869(12) 0.2127(10) 0.7201(6) 0.065(3) Uani 0.603(11) 1 d D U P B 2
H5S4 H 0.5679 0.1665 0.7454 0.098 Uiso 0.603(11) 1 calc R U P B 2
H5S5 H 0.5278 0.2469 0.7160 0.098 Uiso 0.603(11) 1 calc R U P B 2
H5S6 H 0.6340 0.2371 0.7437 0.098 Uiso 0.603(11) 1 calc R U P B 2
C6SA C 0.6675(12) 0.2641(7) 0.6082(7) 0.057(3) Uani 0.603(11) 1 d D U P B 2
H6S4 H 0.6994 0.2500 0.5640 0.085 Uiso 0.603(11) 1 calc R U P B 2
H6S5 H 0.7143 0.2892 0.6316 0.085 Uiso 0.603(11) 1 calc R U P B 2
H6S6 H 0.6089 0.2986 0.6029 0.085 Uiso 0.603(11) 1 calc R U P B 2
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
Au2 0.01880(12) 0.01633(12) 0.01893(12) 0.00033(8) 0.00115(9) -0.00022(9)
Au1 0.01530(11) 0.01759(12) 0.01741(11) 0.00388(8) -0.00066(8) -0.00471(8)
As1 0.0200(3) 0.0170(3) 0.0215(3) 0.0017(2) 0.0047(2) -0.0042(2)
As2 0.0214(3) 0.0175(3) 0.0295(3) 0.0012(3) 0.0072(3) 0.0001(2)
C17 0.021(3) 0.021(3) 0.020(3) 0.003(2) -0.002(2) -0.003(2)
C117 0.020(3) 0.023(3) 0.018(2) 0.000(2) 0.003(2) 0.000(2)
C133 0.029(3) 0.030(3) 0.031(3) 0.005(2) -0.009(3) -0.002(2)
N1 0.019(2) 0.020(2) 0.021(2) 0.0044(18) -0.0003(19) -0.0037(18)
N2 0.015(2) 0.028(2) 0.019(2) 0.0028(19) 0.0006(18) -0.0052(18)
N5 0.026(3) 0.015(2) 0.027(2) 0.0004(18) 0.005(2) 0.0028(19)
C32 0.016(3) 0.021(3) 0.024(3) 0.007(2) -0.002(2) -0.006(2)
N8 0.021(2) 0.020(2) 0.020(2) -0.0003(18) -0.0007(18) -0.0005(19)
C20 0.022(3) 0.026(3) 0.020(3) 0.005(2) -0.002(2) -0.007(2)
N4 0.017(2) 0.023(3) 0.021(2) 0.0047(19) -0.0016(18) -0.0055(19)
C125 0.026(3) 0.022(3) 0.024(3) 0.003(2) 0.002(2) 0.000(2)
N6 0.022(3) 0.031(3) 0.037(3) 0.006(2) 0.001(2) 0.002(2)
C1 0.017(3) 0.021(3) 0.020(3) 0.004(2) 0.006(2) -0.006(2)
C18 0.023(3) 0.029(3) 0.019(3) 0.005(2) -0.001(2) -0.010(2)
N7 0.018(2) 0.023(3) 0.018(2) 0.0009(18) 0.0020(17) 0.0007(19)
C102 0.024(3) 0.019(3) 0.027(3) -0.003(2) 0.010(2) -0.002(2)
C101 0.016(3) 0.020(3) 0.025(3) -0.001(2) 0.011(2) 0.003(2)
C112 0.022(3) 0.030(3) 0.032(3) 0.008(2) 0.004(2) 0.005(2)
C129 0.038(4) 0.020(3) 0.026(3) 0.002(2) -0.003(3) -0.004(2)
C25 0.023(3) 0.028(3) 0.022(3) 0.007(2) -0.002(2) -0.005(2)
C12 0.022(3) 0.028(3) 0.025(3) 0.001(2) 0.001(2) -0.007(2)
C107 0.027(3) 0.022(3) 0.026(3) -0.006(2) 0.006(2) 0.000(2)
C19 0.018(3) 0.029(3) 0.024(3) 0.007(2) 0.003(2) -0.006(2)
C6 0.024(3) 0.020(3) 0.023(3) 0.002(2) 0.006(2) -0.007(2)
C119 0.030(3) 0.032(3) 0.022(3) -0.002(2) 0.002(2) 0.006(3)
C120 0.021(3) 0.021(3) 0.018(2) 0.0004(19) 0.003(2) -0.002(2)
C137 0.033(3) 0.030(3) 0.027(3) -0.005(2) -0.005(3) -0.006(2)
C13 0.018(3) 0.028(3) 0.029(3) 0.002(2) -0.002(2) -0.003(2)
C10 0.030(3) 0.033(4) 0.038(4) 0.002(3) -0.010(3) -0.006(3)
C37 0.022(3) 0.023(3) 0.029(3) 0.005(2) -0.003(2) -0.008(2)
N3 0.020(2) 0.021(3) 0.020(2) 0.0032(19) 0.0011(18) -0.0019(19)
C38 0.021(3) 0.023(3) 0.028(3) 0.006(2) -0.004(2) -0.002(2)
C7 0.023(3) 0.021(3) 0.025(3) 0.006(2) 0.004(2) -0.001(2)
C132 0.027(3) 0.025(3) 0.023(3) -0.004(2) -0.004(2) 0.001(2)
C138 0.032(3) 0.033(3) 0.030(3) 0.008(3) -0.004(3) -0.004(3)
C9 0.044(4) 0.025(3) 0.037(4) -0.004(3) -0.021(3) -0.004(3)
C8 0.028(3) 0.025(3) 0.023(3) 0.001(2) -0.006(2) 0.001(2)
C2 0.021(3) 0.022(3) 0.021(3) 0.005(2) 0.007(2) -0.005(2)
C5 0.030(3) 0.028(3) 0.028(3) -0.006(2) 0.009(3) -0.004(2)
C42 0.050(5) 0.047(5) 0.082(7) 0.002(5) 0.013(4) 0.010(4)
C141 0.041(4) 0.030(3) 0.041(4) 0.002(3) -0.009(3) -0.013(3)
C24 0.025(3) 0.040(3) 0.031(3) 0.013(3) -0.011(3) -0.004(3)
C14 0.031(4) 0.030(3) 0.047(4) 0.008(3) -0.011(3) -0.004(3)
C39 0.025(3) 0.029(3) 0.036(4) -0.003(3) 0.002(3) -0.005(3)
C123 0.043(4) 0.036(3) 0.028(3) 0.002(3) -0.007(3) -0.004(3)
C103 0.028(3) 0.024(3) 0.038(3) -0.006(2) 0.013(3) -0.005(2)
C108 0.031(3) 0.024(3) 0.023(3) 0.002(2) -0.001(2) -0.002(2)
C118 0.021(3) 0.028(3) 0.026(3) 0.000(2) 0.003(2) 0.004(2)
C40 0.020(3) 0.034(4) 0.041(4) 0.005(3) 0.000(3) -0.001(3)
C121 0.019(3) 0.024(3) 0.025(3) 0.002(2) 0.000(2) -0.001(2)
C106 0.019(3) 0.025(3) 0.033(3) 0.006(2) 0.010(2) 0.002(2)
C41 0.032(3) 0.024(3) 0.030(3) 0.000(2) -0.005(3) -0.001(2)
C27 0.053(5) 0.025(4) 0.064(5) 0.003(3) 0.003(4) -0.001(3)
C11 0.038(4) 0.047(4) 0.025(3) -0.005(3) -0.002(3) -0.009(3)
C124 0.038(4) 0.026(3) 0.027(3) 0.007(2) -0.003(3) -0.002(3)
C104 0.031(3) 0.023(3) 0.044(4) -0.002(3) 0.017(3) -0.004(3)
C33 0.012(3) 0.024(3) 0.026(3) 0.005(2) -0.004(2) -0.006(2)
C15 0.022(3) 0.043(4) 0.036(4) -0.002(3) 0.003(3) -0.001(3)
C26 0.034(4) 0.028(3) 0.031(3) -0.003(3) -0.004(3) -0.005(3)
C16 0.024(3) 0.045(4) 0.032(3) 0.001(3) -0.007(3) -0.004(3)
C35 0.034(4) 0.033(3) 0.032(3) 0.008(2) -0.013(3) -0.007(3)
C34 0.023(3) 0.026(3) 0.030(3) 0.009(2) -0.010(2) -0.005(2)
C122 0.035(4) 0.030(3) 0.031(3) -0.002(2) -0.007(3) -0.005(3)
C127 0.060(5) 0.025(4) 0.054(5) 0.008(3) 0.009(4) 0.003(3)
C131 0.051(5) 0.026(3) 0.051(5) 0.006(3) -0.006(4) 0.002(3)
C43 0.065(6) 0.029(4) 0.106(8) 0.013(4) -0.048(6) -0.009(4)
C105 0.028(3) 0.022(3) 0.040(4) 0.009(3) 0.013(3) 0.004(2)
C3 0.028(3) 0.017(3) 0.031(3) 0.007(2) 0.004(3) 0.002(2)
C29 0.026(3) 0.028(3) 0.032(3) 0.005(2) -0.003(3) -0.006(2)
C109 0.051(5) 0.021(3) 0.031(4) 0.002(3) -0.006(3) -0.003(3)
C113 0.030(3) 0.043(4) 0.058(4) 0.002(3) -0.010(3) -0.008(3)
C36 0.037(4) 0.026(3) 0.028(3) 0.004(2) -0.006(3) -0.009(3)
C134 0.046(4) 0.041(4) 0.041(4) 0.012(3) -0.019(3) -0.008(3)
C136 0.043(4) 0.046(4) 0.049(4) 0.006(3) -0.023(4) -0.011(3)
C4 0.031(3) 0.021(3) 0.033(3) 0.000(2) 0.012(3) -0.003(2)
C140 0.032(4) 0.057(5) 0.040(4) 0.011(3) -0.004(3) -0.005(4)
C130 0.037(4) 0.031(4) 0.081(7) 0.002(4) -0.009(4) -0.007(3)
C142 0.045(5) 0.043(5) 0.055(5) 0.005(4) 0.000(4) -0.016(4)
C22 0.039(3) 0.038(4) 0.031(4) 0.005(3) -0.014(3) -0.018(3)
C21 0.034(3) 0.031(3) 0.022(3) 0.003(2) -0.003(2) -0.010(2)
C135 0.051(5) 0.054(5) 0.053(5) 0.015(4) -0.031(4) -0.013(4)
C128 0.036(4) 0.050(5) 0.078(7) 0.033(5) 0.006(4) -0.005(3)
C126 0.029(3) 0.023(3) 0.033(3) 0.006(2) -0.005(3) -0.005(2)
C30 0.055(5) 0.038(4) 0.039(4) -0.001(3) 0.009(4) -0.003(4)
C139 0.046(5) 0.036(4) 0.062(5) -0.004(4) 0.010(4) -0.014(3)
C31 0.052(5) 0.036(4) 0.053(5) 0.013(3) -0.013(4) -0.005(4)
C23 0.034(4) 0.047(4) 0.034(4) 0.009(3) -0.015(3) -0.015(3)
C28 0.061(6) 0.061(6) 0.043(4) -0.014(4) 0.006(4) -0.002(5)
C110 0.047(4) 0.027(4) 0.035(4) -0.003(3) -0.012(3) 0.000(3)
F1 0.039(3) 0.053(3) 0.082(4) 0.020(3) -0.008(3) 0.001(2)
F5 0.112(5) 0.055(3) 0.039(3) 0.015(2) -0.017(3) -0.027(3)
F2 0.079(4) 0.057(4) 0.066(3) 0.001(3) -0.008(3) 0.006(3)
F4 0.058(4) 0.095(5) 0.104(5) -0.022(4) -0.037(3) 0.001(3)
F3 0.094(5) 0.047(3) 0.124(6) 0.034(3) 0.000(4) -0.007(3)
C111 0.041(4) 0.042(4) 0.028(3) 0.008(3) 0.005(3) -0.004(3)
B1 0.035(4) 0.031(4) 0.052(4) 0.010(3) -0.016(3) 0.000(3)
C46 0.058(5) 0.050(5) 0.063(6) -0.009(5) -0.005(4) 0.010(4)
C45 0.053(5) 0.056(5) 0.065(6) -0.003(4) -0.006(4) 0.013(4)
B2 0.110(6) 0.042(4) 0.031(4) 0.007(3) -0.015(4) 0.001(4)
C143 0.088(8) 0.037(4) 0.065(6) -0.010(4) -0.015(5) -0.009(4)
C44 0.073(7) 0.070(7) 0.075(7) -0.009(6) -0.001(6) -0.004(5)
F6 0.116(5) 0.102(8) 0.061(5) 0.002(6) -0.005(4) -0.003(4)
F7 0.126(7) 0.063(4) 0.064(5) 0.001(4) -0.034(4) 0.007(4)
F8 0.180(10) 0.044(4) 0.051(4) -0.001(3) -0.030(5) 0.006(4)
F6A 0.116(5) 0.102(8) 0.061(5) 0.002(6) -0.005(4) -0.003(4)
F7A 0.126(7) 0.063(4) 0.064(5) 0.001(4) -0.034(4) 0.007(4)
F8A 0.180(10) 0.044(4) 0.051(4) -0.001(3) -0.030(5) 0.006(4)
C4S 0.035(4) 0.064(7) 0.086(8) 0.002(5) -0.015(4) -0.003(4)
C5S 0.059(8) 0.075(8) 0.064(5) -0.002(4) -0.015(4) -0.016(6)
C6S 0.054(8) 0.047(5) 0.074(8) 0.007(4) -0.022(5) -0.015(4)
C4SA 0.035(4) 0.064(7) 0.086(8) 0.002(5) -0.015(4) -0.003(4)
C5SA 0.059(8) 0.075(8) 0.064(5) -0.002(4) -0.015(4) -0.016(6)
C6SA 0.054(8) 0.047(5) 0.074(8) 0.007(4) -0.022(5) -0.015(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.079
0 0 -1 0.172
1 1 0 0.175
0 0 1 0.125
-1 0 1 0.150
0 1 -1 0.130
0 -1 0 0.112
0 1 1 0.107
0 1 0 0.088
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
C117 Au2 As2 178.33(19) . .
C17 Au1 As1 178.72(18) . .
C1 As1 N2 78.3(2) . .
C1 As1 N1 77.3(2) . .
N2 As1 N1 155.5(2) . .
C1 As1 Au1 99.65(17) . .
N2 As1 Au1 92.71(13) . .
N1 As1 Au1 93.16(13) . .
C101 As2 N6 78.4(3) . .
C101 As2 N5 76.9(2) . .
N6 As2 N5 155.1(2) . .
C101 As2 Au2 98.75(17) . .
N6 As2 Au2 93.57(16) . .
N5 As2 Au2 92.85(14) . .
N4 C17 N3 104.6(5) . .
N4 C17 Au1 127.8(5) . .
N3 C17 Au1 127.4(5) . .
N7 C117 N8 104.3(5) . .
N7 C117 Au2 128.6(5) . .
N8 C117 Au2 126.8(5) . .
C134 C133 C132 117.3(7) . .
C134 C133 C138 120.8(7) . .
C132 C133 C138 121.9(6) . .
C7 N1 C8 122.9(6) . .
C7 N1 As1 110.1(5) . .
C8 N1 As1 126.5(4) . .
C12 N2 C13 122.8(6) . .
C12 N2 As1 112.3(5) . .
C13 N2 As1 124.5(4) . .
C107 N5 C108 123.0(6) . .
C107 N5 As2 112.2(5) . .
C108 N5 As2 124.2(4) . .
C37 C32 C33 123.6(6) . .
C37 C32 N4 117.7(6) . .
C33 C32 N4 118.7(6) . .
C117 N8 C119 111.1(5) . .
C117 N8 C132 125.2(5) . .
C119 N8 C132 123.6(5) . .
C21 C20 C25 122.6(6) . .
C21 C20 N3 118.8(6) . .
C25 C20 N3 118.6(6) . .
C17 N4 C19 111.1(5) . .
C17 N4 C32 124.4(5) . .
C19 N4 C32 124.5(5) . .
C124 C125 C120 116.6(6) . .
C124 C125 C129 121.8(6) . .
C120 C125 C129 121.5(6) . .
C112 N6 C113 122.5(6) . .
C112 N6 As2 110.9(5) . .
C113 N6 As2 126.3(4) . .
C6 C1 C2 120.5(6) . .
C6 C1 As1 119.4(5) . .
C2 C1 As1 120.0(5) . .
C19 C18 N3 106.9(5) . .
C19 C18 H18 126.7 . .
N3 C18 H18 126.4 . .
C117 N7 C118 111.2(5) . .
C117 N7 C120 123.7(5) . .
C118 N7 C120 125.2(5) . .
C101 C102 C103 119.6(7) . .
C101 C102 C107 114.7(6) . .
C103 C102 C107 125.7(7) . .
C102 C101 C106 121.4(6) . .
C102 C101 As2 119.9(5) . .
C106 C101 As2 118.4(5) . .
N6 C112 C106 117.0(6) . .
N6 C112 H112 121.2 . .
C106 C112 H112 121.8 . .
C125 C129 C131 112.0(6) . .
C125 C129 C130 110.6(6) . .
C131 C129 C130 110.1(7) . .
C125 C129 H129 107.7 . .
C131 C129 H129 108.4 . .
C130 C129 H129 107.9 . .
C24 C25 C20 117.4(7) . .
C24 C25 C29 120.4(6) . .
C20 C25 C29 122.1(6) . .
N2 C12 C6 115.9(6) . .
N2 C12 H12 122.2 . .
C6 C12 H12 121.9 . .
N5 C107 C102 116.1(7) . .
N5 C107 H107 122.0 . .
C102 C107 H107 121.9 . .
C18 C19 N4 107.0(6) . .
C18 C19 H19 126.5 . .
N4 C19 H19 126.6 . .
C1 C6 C5 120.6(7) . .
C1 C6 C12 114.1(6) . .
C5 C6 C12 125.3(7) . .
C118 C119 N8 106.5(6) . .
C118 C119 H119 126.8 . .
N8 C119 H119 126.7 . .
C121 C120 C125 123.4(6) . .
C121 C120 N7 117.8(5) . .
C125 C120 N7 118.8(6) . .
C136 C137 C132 117.4(7) . .
C136 C137 C141 120.5(7) . .
C132 C137 C141 122.0(7) . .
N2 C13 C14 107.8(5) . .
N2 C13 C16 112.0(6) . .
C14 C13 C16 109.7(6) . .
N2 C13 C15 107.1(5) . .
C14 C13 C15 110.3(6) . .
C16 C13 C15 109.9(6) . .
C8 C10 H10A 109.3 . .
C8 C10 H10B 109.6 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C36 C37 C32 117.2(6) . .
C36 C37 C41 120.6(6) . .
C32 C37 C41 122.2(6) . .
C17 N3 C18 110.4(5) . .
C17 N3 C20 125.2(5) . .
C18 N3 C20 124.2(5) . .
C33 C38 C39 111.0(6) . .
C33 C38 C40 110.5(6) . .
C39 C38 C40 111.0(6) . .
C33 C38 H38 108.0 . .
C39 C38 H38 107.7 . .
C40 C38 H38 108.5 . .
N1 C7 C2 117.4(6) . .
N1 C7 H7 121.3 . .
C2 C7 H7 121.2 . .
C137 C132 C133 122.8(7) . .
C137 C132 N8 117.9(6) . .
C133 C132 N8 119.3(6) . .
C139 C138 C140 111.7(7) . .
C139 C138 C133 110.2(6) . .
C140 C138 C133 111.3(7) . .
C139 C138 H138 107.9 . .
C140 C138 H138 107.6 . .
C133 C138 H138 108.1 . .
C8 C9 H9A 110.0 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.0 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C8 C10 112.6(6) . .
N1 C8 C9 107.1(5) . .
C10 C8 C9 109.8(6) . .
N1 C8 C11 107.2(6) . .
C10 C8 C11 109.9(6) . .
C9 C8 C11 110.2(6) . .
C3 C2 C1 118.3(6) . .
C3 C2 C7 126.5(6) . .
C1 C2 C7 115.0(6) . .
C4 C5 C6 119.4(7) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.2 . .
C41 C42 H42A 109.0 . .
C41 C42 H42B 109.2 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 110.2 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C143 C141 C137 111.2(7) . .
C143 C141 C142 110.5(8) . .
C137 C141 C142 111.6(7) . .
C143 C141 H141 107.9 . .
C137 C141 H141 107.6 . .
C142 C141 H141 107.8 . .
C23 C24 C25 121.4(7) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.2 . .
C13 C14 H14A 110.0 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.0 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C38 C39 H39A 109.4 . .
C38 C39 H39B 109.9 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.1 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C124 C123 C122 120.8(7) . .
C124 C123 H123 119.5 . .
C122 C123 H123 119.7 . .
C102 C103 C104 119.2(7) . .
C102 C103 H103 120.3 . .
C104 C103 H103 120.6 . .
N5 C108 C110 112.8(6) . .
N5 C108 C109 107.4(5) . .
C110 C108 C109 109.4(6) . .
N5 C108 C111 105.5(6) . .
C110 C108 C111 110.9(6) . .
C109 C108 C111 110.7(6) . .
C119 C118 N7 106.9(6) . .
C119 C118 H118 126.5 . .
N7 C118 H118 126.6 . .
C38 C40 H40A 109.9 . .
C38 C40 H40B 109.4 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.1 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C120 C121 C122 117.4(6) . .
C120 C121 C126 122.2(6) . .
C122 C121 C126 120.3(6) . .
C101 C106 C105 119.3(7) . .
C101 C106 C112 115.3(6) . .
C105 C106 C112 125.3(7) . .
C43 C41 C37 111.9(6) . .
C43 C41 C42 110.2(8) . .
C37 C41 C42 110.3(6) . .
C43 C41 H41 107.9 . .
C37 C41 H41 108.5 . .
C42 C41 H41 107.9 . .
C26 C27 H27A 109.8 . .
C26 C27 H27B 109.3 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.4 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C8 C11 H11A 109.0 . .
C8 C11 H11B 109.9 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.6 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C123 C124 C125 121.2(7) . .
C123 C124 H124 119.2 . .
C125 C124 H124 119.6 . .
C105 C104 C103 121.2(7) . .
C105 C104 H104 119.3 . .
C103 C104 H104 119.5 . .
C34 C33 C32 116.1(6) . .
C34 C33 C38 120.8(6) . .
C32 C33 C38 123.2(6) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.1 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.7 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C26 C28 111.4(7) . .
C21 C26 C27 111.0(6) . .
C28 C26 C27 111.0(7) . .
C21 C26 H26 108.0 . .
C28 C26 H26 107.7 . .
C27 C26 H26 107.5 . .
C13 C16 H16A 109.4 . .
C13 C16 H16B 109.4 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.6 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C34 C35 C36 120.8(7) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.8 . .
C35 C34 C33 121.8(7) . .
C35 C34 H34 118.9 . .
C33 C34 H34 119.3 . .
C121 C122 C123 120.5(7) . .
C121 C122 H122 120.0 . .
C123 C122 H122 119.5 . .
C126 C127 127A 109.2 . .
C126 C127 127B 109.7 . .
127A C127 127B 109.5 . .
C126 C127 127C 109.5 . .
127A C127 127C 109.5 . .
127B C127 127C 109.5 . .
C129 C131 131A 110.1 . .
C129 C131 131B 108.8 . .
131A C131 131B 109.5 . .
C129 C131 131C 109.5 . .
131A C131 131C 109.5 . .
131B C131 131C 109.5 . .
C41 C43 H43A 110.3 . .
C41 C43 H43B 109.1 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.0 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C104 C105 C106 119.2(7) . .
C104 C105 H105 120.4 . .
C106 C105 H105 120.4 . .
C4 C3 C2 120.3(6) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C30 C29 C25 109.7(6) . .
C30 C29 C31 110.4(7) . .
C25 C29 C31 111.3(6) . .
C30 C29 H29 108.3 . .
C25 C29 H29 108.6 . .
C31 C29 H29 108.3 . .
C108 C109 109A 109.9 . .
C108 C109 109B 109.1 . .
109A C109 109B 109.5 . .
C108 C109 109C 109.5 . .
109A C109 109C 109.5 . .
109B C109 109C 109.5 . .
N6 C113 C6S 108.7(10) . .
N6 C113 C4S 102.0(11) . .
C6S C113 C4S 111.8(8) . .
N6 C113 C5S 109.9(7) . .
C6S C113 C5S 111.5(7) . .
C4S C113 C5S 112.4(7) . .
N6 C113 C6SA 109.5(8) . .
N6 C113 C5SA 106.4(8) . .
C6SA C113 C5SA 111.0(7) . .
N6 C113 C4SA 109.1(8) . .
C6SA C113 C4SA 110.2(7) . .
C5SA C113 C4SA 110.6(7) . .
C37 C36 C35 120.5(7) . .
C37 C36 H36 120.0 . .
C35 C36 H36 119.5 . .
C135 C134 C133 121.2(8) . .
C135 C134 H134 119.2 . .
C133 C134 H134 119.6 . .
C137 C136 C135 121.4(8) . .
C137 C136 H136 119.3 . .
C135 C136 H136 119.3 . .
C5 C4 C3 120.8(7) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.8 . .
C138 C140 140A 109.7 . .
C138 C140 140B 109.6 . .
140A C140 140B 109.5 . .
C138 C140 140C 109.1 . .
140A C140 140C 109.5 . .
140B C140 140C 109.5 . .
C129 C130 130A 109.6 . .
C129 C130 130B 109.2 . .
130A C130 130B 109.5 . .
C129 C130 130C 109.6 . .
130A C130 130C 109.5 . .
130B C130 130C 109.5 . .
C141 C142 142A 109.4 . .
C141 C142 142B 109.6 . .
142A C142 142B 109.5 . .
C141 C142 142C 109.3 . .
142A C142 142C 109.5 . .
142B C142 142C 109.5 . .
C23 C22 C21 121.5(7) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.0 . .
C22 C21 C20 117.1(7) . .
C22 C21 C26 119.9(7) . .
C20 C21 C26 123.1(7) . .
C134 C135 C136 119.7(8) . .
C134 C135 H135 120.2 . .
C136 C135 H135 120.1 . .
C126 C128 128A 109.6 . .
C126 C128 128B 109.4 . .
128A C128 128B 109.5 . .
C126 C128 128C 109.4 . .
128A C128 128C 109.5 . .
128B C128 128C 109.5 . .
C128 C126 C121 110.9(6) . .
C128 C126 C127 111.7(7) . .
C121 C126 C127 111.4(6) . .
C128 C126 H126 107.7 . .
C121 C126 H126 107.5 . .
C127 C126 H126 107.5 . .
C29 C30 H30A 109.9 . .
C29 C30 H30B 108.8 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.7 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C138 C139 139A 109.4 . .
C138 C139 139B 109.6 . .
139A C139 139B 109.5 . .
C138 C139 139C 109.5 . .
139A C139 139C 109.5 . .
139B C139 139C 109.4 . .
C29 C31 H31A 109.7 . .
C29 C31 H31B 109.3 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.4 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C24 C23 C22 120.0(7) . .
C24 C23 H23 120.1 . .
C22 C23 H23 119.9 . .
C26 C28 H28A 108.9 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 110.1 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C108 C110 110A 109.6 . .
C108 C110 110B 109.6 . .
110A C110 110B 109.5 . .
C108 C110 110C 109.3 . .
110A C110 110C 109.5 . .
110B C110 110C 109.5 . .
C108 C111 111A 109.6 . .
C108 C111 111B 109.2 . .
111A C111 111B 109.5 . .
C108 C111 111C 109.6 . .
111A C111 111C 109.5 . .
111B C111 111C 109.5 . .
F4 B1 F3 111.3(8) . .
F4 B1 F1 110.6(8) . .
F3 B1 F1 109.7(8) . .
F4 B1 F2 106.6(8) . .
F3 B1 F2 109.5(8) . .
F1 B1 F2 109.1(7) . .
C44 C46 C45 119.1(11) 2_665 .
C44 C46 H46 120.5 2_665 .
C45 C46 H46 120.4 . .
C44 C45 C46 121.8(11) . .
C44 C45 H45 119.0 . .
C46 C45 H45 119.2 . .
F7 B2 F8 108.7(7) . .
F7 B2 F5 112.8(8) . .
F8A B2 F5 108.8(10) . .
F8 B2 F5 115.1(7) . .
F8A B2 F6A 110.7(8) . .
F5 B2 F6A 111.5(11) . .
F7 B2 F6 107.7(7) . .
F8 B2 F6 106.1(7) . .
F5 B2 F6 106.0(8) . .
F8A B2 F7A 112.0(8) . .
F5 B2 F7A 102.8(10) . .
F6A B2 F7A 110.7(7) . .
C141 C143 143A 108.9 . .
C141 C143 143B 109.8 . .
143A C143 143B 109.5 . .
C141 C143 143C 109.7 . .
143A C143 143C 109.5 . .
143B C143 143C 109.5 . .
C45 C44 C46 119.1(12) . 2_665
C45 C44 H44 120.2 . .
C46 C44 H44 120.7 2_665 .
C113 C4S H4S1 109.5 . .
C113 C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C113 C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
C113 C5S H5S1 109.5 . .
C113 C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
C113 C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C113 C6S H6S1 109.5 . .
C113 C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C113 C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C113 C4SA H4S4 109.5 . .
C113 C4SA H4S5 109.5 . .
H4S4 C4SA H4S5 109.5 . .
C113 C4SA H4S6 109.5 . .
H4S4 C4SA H4S6 109.5 . .
H4S5 C4SA H4S6 109.5 . .
C113 C5SA H5S4 109.5 . .
C113 C5SA H5S5 109.5 . .
H5S4 C5SA H5S5 109.5 . .
C113 C5SA H5S6 109.5 . .
H5S4 C5SA H5S6 109.5 . .
H5S5 C5SA H5S6 109.5 . .
C113 C6SA H6S4 109.5 . .
C113 C6SA H6S5 109.5 . .
H6S4 C6SA H6S5 109.5 . .
C113 C6SA H6S6 109.5 . .
H6S4 C6SA H6S6 109.5 . .
H6S5 C6SA H6S6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au2 C117 2.036(6) .
Au2 As2 2.4357(7) .
Au1 C17 2.032(6) .
Au1 As1 2.4349(7) .
As1 C1 1.892(6) .
As1 N2 2.177(5) .
As1 N1 2.292(5) .
As2 C101 1.912(6) .
As2 N6 2.207(6) .
As2 N5 2.237(6) .
C17 N4 1.353(8) .
C17 N3 1.355(8) .
C117 N7 1.345(8) .
C117 N8 1.353(8) .
C133 C134 1.386(11) .
C133 C132 1.398(10) .
C133 C138 1.532(10) .
N1 C7 1.283(8) .
N1 C8 1.467(9) .
N2 C12 1.282(9) .
N2 C13 1.492(8) .
N5 C107 1.270(9) .
N5 C108 1.500(8) .
C32 C37 1.399(10) .
C32 C33 1.402(9) .
C32 N4 1.449(8) .
N8 C119 1.386(8) .
N8 C132 1.438(9) .
C20 C21 1.392(10) .
C20 C25 1.394(10) .
C20 N3 1.426(8) .
N4 C19 1.376(8) .
C125 C124 1.394(10) .
C125 C120 1.407(9) .
C125 C129 1.515(10) .
N6 C112 1.291(9) .
N6 C113 1.477(10) .
C1 C6 1.376(9) .
C1 C2 1.414(9) .
C18 C19 1.337(9) .
C18 N3 1.390(8) .
C18 H18 0.9300 .
N7 C118 1.385(8) .
N7 C120 1.432(8) .
C102 C101 1.380(10) .
C102 C103 1.386(9) .
C102 C107 1.455(9) .
C101 C106 1.382(9) .
C112 C106 1.434(11) .
C112 H112 0.9300 .
C129 C131 1.517(10) .
C129 C130 1.536(11) .
C129 H129 0.9800 .
C25 C24 1.390(10) .
C25 C29 1.521(10) .
C12 C6 1.456(10) .
C12 H12 0.9300 .
C107 H107 0.9300 .
C19 H19 0.9298 .
C6 C5 1.399(9) .
C119 C118 1.335(10) .
C119 H119 0.9300 .
C120 C121 1.389(9) .
C137 C136 1.378(11) .
C137 C132 1.395(10) .
C137 C141 1.519(10) .
C13 C14 1.514(10) .
C13 C16 1.520(10) .
C13 C15 1.533(9) .
C10 C8 1.520(10) .
C10 H10A 0.9600 .
C10 H10B 0.9601 .
C10 H10C 0.9601 .
C37 C36 1.384(10) .
C37 C41 1.503(9) .
C38 C33 1.497(10) .
C38 C39 1.530(9) .
C38 C40 1.534(9) .
C38 H38 0.9801 .
C7 C2 1.438(10) .
C7 H7 0.9300 .
C138 C139 1.520(11) .
C138 C140 1.534(10) .
C138 H138 0.9800 .
C9 C8 1.527(9) .
C9 H9A 0.9599 .
C9 H9B 0.9599 .
C9 H9C 0.9601 .
C8 C11 1.538(10) .
C2 C3 1.400(9) .
C5 C4 1.378(11) .
C5 H5 0.9300 .
C42 C41 1.512(12) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C141 C143 1.516(12) .
C141 C142 1.520(12) .
C141 H141 0.9799 .
C24 C23 1.368(11) .
C24 H24 0.9300 .
C14 H14A 0.9601 .
C14 H14B 0.9601 .
C14 H14C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9599 .
C39 H39C 0.9600 .
C123 C124 1.366(11) .
C123 C122 1.392(10) .
C123 H123 0.9300 .
C103 C104 1.395(11) .
C103 H103 0.9301 .
C108 C110 1.499(10) .
C108 C109 1.518(10) .
C108 C111 1.533(10) .
C118 H118 0.9300 .
C40 H40A 0.9599 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C121 C122 1.387(10) .
C121 C126 1.522(9) .
C106 C105 1.396(10) .
C41 C43 1.495(11) .
C41 H41 0.9801 .
C27 C26 1.551(11) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9602 .
C11 H11A 0.9601 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C124 H124 0.9300 .
C104 C105 1.383(12) .
C104 H104 0.9301 .
C33 C34 1.394(9) .
C15 H15A 0.9599 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C26 C21 1.516(10) .
C26 C28 1.529(11) .
C26 H26 0.9800 .
C16 H16A 0.9601 .
C16 H16B 0.9601 .
C16 H16C 0.9600 .
C35 C34 1.362(11) .
C35 C36 1.390(10) .
C35 H35 0.9300 .
C34 H34 0.9299 .
C122 H122 0.9299 .
C127 C126 1.523(11) .
C127 127A 0.9599 .
C127 127B 0.9600 .
C127 127C 0.9600 .
C131 131A 0.9601 .
C131 131B 0.9600 .
C131 131C 0.9601 .
C43 H43A 0.9601 .
C43 H43B 0.9602 .
C43 H43C 0.9599 .
C105 H105 0.9300 .
C3 C4 1.393(11) .
C3 H3 0.9300 .
C29 C30 1.521(10) .
C29 C31 1.533(10) .
C29 H29 0.9800 .
C109 109A 0.9601 .
C109 109B 0.9599 .
C109 109C 0.9601 .
C113 C6S 1.510(9) .
C113 C4S 1.504(9) .
C113 C5S 1.504(8) .
C113 C6SA 1.512(8) .
C113 C5SA 1.514(8) .
C113 C4SA 1.526(8) .
C36 H36 0.9299 .
C134 C135 1.381(12) .
C134 H134 0.9301 .
C136 C135 1.386(12) .
C136 H136 0.9300 .
C4 H4 0.9300 .
C140 140A 0.9599 .
C140 140B 0.9600 .
C140 140C 0.9600 .
C130 130A 0.9600 .
C130 130B 0.9599 .
C130 130C 0.9600 .
C142 142A 0.9600 .
C142 142B 0.9599 .
C142 142C 0.9600 .
C22 C23 1.375(12) .
C22 C21 1.393(10) .
C22 H22 0.9300 .
C135 H135 0.9300 .
C128 C126 1.516(11) .
C128 128A 0.9601 .
C128 128B 0.9600 .
C128 128C 0.9601 .
C126 H126 0.9799 .
C30 H30A 0.9599 .
C30 H30B 0.9602 .
C30 H30C 0.9600 .
C139 139A 0.9599 .
C139 139B 0.9601 .
C139 139C 0.9601 .
C31 H31A 0.9600 .
C31 H31B 0.9601 .
C31 H31C 0.9599 .
C23 H23 0.9299 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C110 110A 0.9600 .
C110 110B 0.9599 .
C110 110C 0.9600 .
F1 B1 1.383(10) .
F5 B2 1.369(10) .
F2 B1 1.406(12) .
F4 B1 1.357(12) .
F3 B1 1.372(11) .
C111 111A 0.9600 .
C111 111B 0.9600 .
C111 111C 0.9600 .
C46 C44 1.336(15) 2_665
C46 C45 1.410(15) .
C46 H46 0.9300 .
C45 C44 1.310(16) .
C45 H45 0.9301 .
B2 F7 1.378(8) .
B2 F8A 1.358(8) .
B2 F8 1.388(8) .
B2 F6A 1.366(9) .
B2 F6 1.406(8) .
B2 F7A 1.367(8) .
C143 143A 0.9600 .
C143 143B 0.9600 .
C143 143C 0.9600 .
C44 C46 1.336(15) 2_665
C44 H44 0.9299 .
C4S H4S1 0.9600 .
C4S H4S2 0.9600 .
C4S H4S3 0.9600 .
C5S H5S1 0.9600 .
C5S H5S2 0.9600 .
C5S H5S3 0.9600 .
C6S H6S1 0.9600 .
C6S H6S2 0.9600 .
C6S H6S3 0.9600 .
C4SA H4S4 0.9600 .
C4SA H4S5 0.9600 .
C4SA H4S6 0.9600 .
C5SA H5S4 0.9600 .
C5SA H5S5 0.9600 .
C5SA H5S6 0.9600 .
C6SA H6S4 0.9600 .
C6SA H6S5 0.9600 .
C6SA H6S6 0.9600 .
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 0.000 0.000 0.500 174 44 ' '
2 0.437 0.632 0.519 21 2 ' '
3 0.563 0.368 0.481 21 2 ' '