#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313959.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_4313959
loop_
_publ_author_name
'Augusto Cingolani'
Effendy
'John V. Hanna'
'Maura Pellei'
'Claudio Pettinari'
'Carlo Santini'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Crystal Structures and Vibrational and Solution and Solid-State (CPMAS)
 NMR Spectroscopic Studies in Triphenyl Phosphine, Arsine, and Stibine
 Silver(I) Bromate Systems, (R3E)xAgBrO3 (E = P, As, Sb;x= 1-4)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4938
_journal_page_last               4948
_journal_paper_doi               10.1021/ic034243e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C73 H64 Ag As4 Br O4'
_chemical_formula_weight         1492.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             01-03-16
_audit_creation_method           Xtal3.6
_cell_angle_alpha                88.874(2)
_cell_angle_beta                 87.088(2)
_cell_angle_gamma                84.518(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8708(9)
_cell_length_b                   14.5620(10)
_cell_length_c                   18.6130(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.8
_cell_volume                     3198.3(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .095
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            65997
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         4.814
_refine_diff_density_min         -2.921
_refine_ls_goodness_of_fit_all   2.075
_refine_ls_goodness_of_fit_ref   1.97
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11149
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          .113
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .114
_refine_ls_wR_factor_ref         .088
_reflns_d_resolution_high        .733
_reflns_d_resolution_low         14.452
_reflns_Friedel_coverage         0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                12196
_reflns_number_total             16958
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic034243esi20030306_065341.cif
_cod_data_source_block           cpmr10
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C73 H64 Ag1 As4 Br1 O4'
_cod_database_code               4313959
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag .49305(5) .25108(4) .25193(3) .0174(3) Uani ? ? 1.00000 ? ?
As1 .33576(7) .21623(6) .16241(4) .0225(5) Uani ? ? 1.00000 ? ?
C111 .3816(7) .2124(6) .0610(4) .022(4) Uani ? ? 1.00000 ? ?
C112 .4663(8) .2661(7) .0357(5) .033(5) Uani ? ? 1.00000 ? ?
C113 .5009(9) .2672(7) -.0368(6) .042(6) Uani ? ? 1.00000 ? ?
C114 .4436(10) .2179(8) -.0845(5) .046(7) Uani ? ? 1.00000 ? ?
C115 .3618(12) .1639(9) -.0604(6) .057(8) Uani ? ? 1.00000 ? ?
C116 .3304(11) .1600(8) .0133(5) .047(7) Uani ? ? 1.00000 ? ?
C121 .2756(8) .0967(6) .1764(4) .027(5) Uani ? ? 1.00000 ? ?
C122 .1629(9) .0871(7) .1901(7) .046(7) Uani ? ? 1.00000 ? ?
C123 .1268(9) -.0020(8) .2034(9) .062(9) Uani ? ? 1.00000 ? ?
C124 .2036(9) -.0777(7) .2019(6) .044(7) Uani ? ? 1.00000 ? ?
C125 .3175(9) -.0672(7) .1882(6) .042(6) Uani ? ? 1.00000 ? ?
C126 .3540(8) .0194(7) .1754(5) .036(6) Uani ? ? 1.00000 ? ?
C131 .1965(7) .2989(6) .1602(4) .023(4) Uani ? ? 1.00000 ? ?
C132 .1399(9) .3250(8) .2254(5) .040(6) Uani ? ? 1.00000 ? ?
C133 .0424(10) .3844(9) .2250(6) .052(8) Uani ? ? 1.00000 ? ?
C134 .0017(10) .4213(9) .1622(7) .053(8) Uani ? ? 1.00000 ? ?
C135 .0560(11) .3948(10) .0990(6) .059(8) Uani ? ? 1.00000 ? ?
C136 .1554(9) .3348(8) .0967(5) .041(6) Uani ? ? 1.00000 ? ?
As2 .40465(8) .25128(6) .38479(4) .0253(5) Uani ? ? 1.00000 ? ?
C211 .3374(9) .1428(6) .4227(5) .034(5) Uani ? ? 1.00000 ? ?
C212 .2856(8) .0898(7) .3771(5) .034(5) Uani ? ? 1.00000 ? ?
C213 .2319(9) .0140(7) .4033(7) .050(7) Uani ? ? 1.00000 ? ?
C214 .2258(11) -.0056(8) .4773(7) .065(4) Uiso ? ? 1.00000 ? ?
C215 .2758(15) .0476(11) .5230(6) .095(5) Uiso ? ? 1.00000 ? ?
C216 .3335(11) .1223(9) .4965(7) .065(4) Uiso ? ? 1.00000 ? ?
C221 .5025(8) .2766(6) .4607(5) .029(5) Uani ? ? 1.00000 ? ?
C222 .4739(9) .3448(8) .5101(6) .044(7) Uani ? ? 1.00000 ? ?
C223 .5521(11) .3604(9) .5633(6) .056(8) Uani ? ? 1.00000 ? ?
C224 .6544(11) .3102(9) .5655(6) .052(8) Uani ? ? 1.00000 ? ?
C225 .6826(10) .2426(9) .5158(7) .053(8) Uani ? ? 1.00000 ? ?
C226 .6072(10) .2253(8) .4630(6) .045(7) Uani ? ? 1.00000 ? ?
C231 .2772(8) .3446(6) .4010(4) .027(5) Uani ? ? 1.00000 ? ?
C232 .2871(8) .4313(7) .3687(5) .036(6) Uani ? ? 1.00000 ? ?
C233 .1950(12) .4982(7) .3752(6) .051(8) Uani ? ? 1.00000 ? ?
C234 .0993(10) .4812(9) .4114(8) .057(8) Uani ? ? 1.00000 ? ?
C235 .0888(9) .3948(9) .4450(6) .053(8) Uani ? ? 1.00000 ? ?
C236 .1792(9) .3275(7) .4391(5) .037(6) Uani ? ? 1.00000 ? ?
As3 .56163(7) .41661(5) .22138(5) .0221(5) Uani ? ? 1.00000 ? ?
C311 .6640(7) .4684(5) .2845(5) .024(4) Uani ? ? 1.00000 ? ?
C312 .7384(8) .5316(7) .2579(6) .037(6) Uani ? ? 1.00000 ? ?
C313 .8064(9) .5711(8) .3072(7) .050(7) Uani ? ? 1.00000 ? ?
C314 .7986(9) .5472(8) .3792(7) .050(7) Uani ? ? 1.00000 ? ?
C315 .7269(10) .4836(8) .4038(6) .044(7) Uani ? ? 1.00000 ? ?
C316 .6588(9) .4447(6) .3579(5) .035(6) Uani ? ? 1.00000 ? ?
C321 .4422(8) .5182(6) .2161(4) .026(5) Uani ? ? 1.00000 ? ?
C322 .3381(9) .5007(7) .1915(6) .041(6) Uani ? ? 1.00000 ? ?
C323 .2491(10) .5680(8) .1909(7) .051(7) Uani ? ? 1.00000 ? ?
C324 .2623(9) .6545(7) .2165(6) .045(7) Uani ? ? 1.00000 ? ?
C325 .3647(9) .6734(7) .2404(6) .043(6) Uani ? ? 1.00000 ? ?
C326 .4568(8) .6066(6) .2397(6) .035(6) Uani ? ? 1.00000 ? ?
C331 .6431(8) .4237(6) .1293(5) .031(5) Uani ? ? 1.00000 ? ?
C332 .7232(8) .3518(7) .1115(6) .037(6) Uani ? ? 1.00000 ? ?
C333 .7850(10) .3510(9) .0457(6) .052(8) Uani ? ? 1.00000 ? ?
C334 .7620(12) .4208(12) -.0023(7) .074(10) Uani ? ? 1.00000 ? ?
C335 .6871(10) .4954(6) .0044(5) .040(6) Uani ? ? 1.00000 ? ?
C336 .6201(11) .4955(9) .0790(6) .061(8) Uani ? ? 1.00000 ? ?
As4 .66436(7) .12169(6) .23706(4) .0215(4) Uani ? ? 1.00000 ? ?
C411 .7417(8) .1041(6) .1423(5) .027(5) Uani ? ? 1.00000 ? ?
C412 .8573(9) .1093(9) .1326(6) .050(7) Uani ? ? 1.00000 ? ?
C413 .9110(11) .0980(10) .0633(7) .065(9) Uani ? ? 1.00000 ? ?
C414 .8453(12) .0833(8) .0050(6) .057(8) Uani ? ? 1.00000 ? ?
C415 .7287(12) .0809(8) .0155(6) .051(8) Uani ? ? 1.00000 ? ?
C416 .6783(9) .0910(7) .0839(5) .039(6) Uani ? ? 1.00000 ? ?
C421 .6364(7) -.0037(6) .2630(4) .023(4) Uani ? ? 1.00000 ? ?
C422 .5474(9) -.0174(7) .3127(5) .036(6) Uani ? ? 1.00000 ? ?
C423 .5262(9) -.1044(7) .3370(6) .041(6) Uani ? ? 1.00000 ? ?
C424 .5974(10) -.1815(7) .3110(6) .042(6) Uani ? ? 1.00000 ? ?
C425 .6854(10) -.1680(6) .2623(5) .037(6) Uani ? ? 1.00000 ? ?
C426 .7040(8) -.0803(6) .2368(5) .031(5) Uani ? ? 1.00000 ? ?
C431 .7902(7) .1385(6) .2976(4) .024(5) Uani ? ? 1.00000 ? ?
C432 .8067(9) .2273(7) .3156(7) .046(7) Uani ? ? 1.00000 ? ?
C433 .8946(10) .2416(8) .3606(7) .056(8) Uani ? ? 1.00000 ? ?
C434 .9608(9) .1703(8) .3886(6) .044(7) Uani ? ? 1.00000 ? ?
C435 .9426(10) .0831(8) .3697(7) .055(8) Uani ? ? 1.00000 ? ?
C436 .8571(9) .0657(7) .3251(7) .045(7) Uani ? ? 1.00000 ? ?
Br -.01503(13) -.20792(9) .36251(9) .0665(10) Uani ? ? 1.00000 ? ?
O1 -.0050(19) -.2356(15) .2688(12) .206(9) Uiso ? ? 1.00000 ? ?
O2 .0063(18) -.3029(15) .4047(11) .188(8) Uiso ? ? 1.00000 ? ?
O3 .104(2) -.157(2) .3776(15) .255(12) Uiso ? ? 1.00000 ? ?
O01 .9341(5) -.2682(4) .1155(3) .0330(10) Uiso ? ? 1.00000 ? ?
C01 .9353(14) -.1727(10) .1431(9) .080(12) Uani ? ? 1.00000 ? ?
H112 .50283 .30165 .06889 .04200 Uiso ? ? 1.00000 ? ?
H113 .56273 .30429 -.05417 .05400 Uiso ? ? 1.00000 ? ?
H114 .46431 .22126 -.13639 .05500 Uiso ? ? 1.00000 ? ?
H115 .32428 .13096 -.09444 .07300 Uiso ? ? 1.00000 ? ?
H116 .27468 .11904 .03117 .05700 Uiso ? ? 1.00000 ? ?
H122 .10649 .14171 .19143 .05900 Uiso ? ? 1.00000 ? ?
H123 .04933 -.00905 .21087 .07400 Uiso ? ? 1.00000 ? ?
H124 .17790 -.13768 .21135 .05900 Uiso ? ? 1.00000 ? ?
H125 .37185 -.12021 .18569 .05100 Uiso ? ? 1.00000 ? ?
H126 .43340 .02485 .16726 .04400 Uiso ? ? 1.00000 ? ?
H132 .16812 .29779 .26936 .05300 Uiso ? ? 1.00000 ? ?
H133 .00341 .40225 .27230 .06600 Uiso ? ? 1.00000 ? ?
H134 -.06454 .46572 .16284 .06700 Uiso ? ? 1.00000 ? ?
H135 .02710 .41826 .05393 .07100 Uiso ? ? 1.00000 ? ?
H136 .19326 .31716 .05137 .05300 Uiso ? ? 1.00000 ? ?
H212 .28547 .10389 .32644 .04200 Uiso ? ? 1.00000 ? ?
H213 .19354 -.02266 .37412 .06100 Uiso ? ? 1.00000 ? ?
H214 .17706 -.04919 .49438 .08600 Uiso ? ? 1.00000 ? ?
H215 .29527 .01493 .56615 .12100 Uiso ? ? 1.00000 ? ?
H216 .36394 .15924 .52911 .09500 Uiso ? ? 1.00000 ? ?
H222 .40348 .38289 .50663 .05200 Uiso ? ? 1.00000 ? ?
H223 .52867 .40892 .59829 .06800 Uiso ? ? 1.00000 ? ?
H224 .70388 .32557 .60099 .06700 Uiso ? ? 1.00000 ? ?
H225 .75398 .20498 .51805 .06900 Uiso ? ? 1.00000 ? ?
H226 .62805 .17784 .42794 .05500 Uiso ? ? 1.00000 ? ?
H232 .35571 .44432 .34230 .04500 Uiso ? ? 1.00000 ? ?
H233 .20182 .56025 .35537 .05900 Uiso ? ? 1.00000 ? ?
H234 .03254 .52491 .41117 .07000 Uiso ? ? 1.00000 ? ?
H235 .02185 .38453 .47113 .06700 Uiso ? ? 1.00000 ? ?
H236 .17282 .26830 .46333 .04400 Uiso ? ? 1.00000 ? ?
H312 .73967 .55108 .20690 .04800 Uiso ? ? 1.00000 ? ?
H313 .86035 .61412 .28930 .06600 Uiso ? ? 1.00000 ? ?
H314 .84336 .57771 .41143 .06000 Uiso ? ? 1.00000 ? ?
H315 .72532 .46531 .45443 .05500 Uiso ? ? 1.00000 ? ?
H316 .60659 .40091 .37597 .04400 Uiso ? ? 1.00000 ? ?
H322 .32592 .44000 .17682 .05200 Uiso ? ? 1.00000 ? ?
H323 .17936 .55475 .17151 .06100 Uiso ? ? 1.00000 ? ?
H324 .19905 .70144 .21894 .05100 Uiso ? ? 1.00000 ? ?
H325 .37712 .73303 .25749 .05500 Uiso ? ? 1.00000 ? ?
H326 .52700 .61976 .25630 .04400 Uiso ? ? 1.00000 ? ?
H332 .73764 .30326 .14639 .04900 Uiso ? ? 1.00000 ? ?
H333 .84262 .29992 .03473 .06500 Uiso ? ? 1.00000 ? ?
H334 .80616 .41414 -.04872 .09100 Uiso ? ? 1.00000 ? ?
H335 .67816 .54270 -.03189 .05200 Uiso ? ? 1.00000 ? ?
H336 .56433 .54602 .09155 .07600 Uiso ? ? 1.00000 ? ?
H412 .90075 .12458 .17265 .05800 Uiso ? ? 1.00000 ? ?
H413 .99295 .10057 .05725 .07800 Uiso ? ? 1.00000 ? ?
H414 .87947 .07563 -.04271 .07600 Uiso ? ? 1.00000 ? ?
H415 .68213 .07286 -.02502 .06100 Uiso ? ? 1.00000 ? ?
H416 .59745 .08760 .09124 .05000 Uiso ? ? 1.00000 ? ?
H422 .49829 .03585 .32916 .04600 Uiso ? ? 1.00000 ? ?
H423 .46456 -.11452 .37162 .05100 Uiso ? ? 1.00000 ? ?
H424 .58387 -.24277 .32737 .05100 Uiso ? ? 1.00000 ? ?
H425 .73335 -.22036 .24482 .04800 Uiso ? ? 1.00000 ? ?
H426 .76477 -.07219 .20137 .04100 Uiso ? ? 1.00000 ? ?
H432 .75820 .27973 .29516 .05700 Uiso ? ? 1.00000 ? ?
H433 .90985 .30506 .37066 .07500 Uiso ? ? 1.00000 ? ?
H434 1.01809 .18042 .42170 .05400 Uiso ? ? 1.00000 ? ?
H435 .99138 .03270 .38851 .06800 Uiso ? ? 1.00000 ? ?
H436 .84716 .00276 .31289 .05400 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 146 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 128 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 2 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
As ? 0 8 -.03 2.007 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
V ? 0 0 .267 .53 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Br ? 0 2 -.374 2.456 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
As1 Ag As2 . . . 109.03(4) ?
As1 Ag As3 . . . 109.47(3) ?
As1 Ag As4 . . . 108.46(3) ?
As2 Ag As3 . . . 108.68(3) ?
As2 Ag As4 . . . 110.62(3) ?
As3 Ag As4 . . . 110.56(3) ?
Ag As1 C111 . . . 116.5(3) ?
Ag As1 C121 . . . 115.4(3) ?
Ag As1 C131 . . . 119.0(3) ?
C111 As1 C121 . . . 101.1(3) ?
C111 As1 C131 . . . 100.8(3) ?
C121 As1 C131 . . . 101.3(4) ?
As1 C111 C112 . . . 118.6(6) ?
As1 C111 C116 . . . 121.8(7) ?
C112 C111 C116 . . . 119.6(8) ?
C111 C112 C113 . . . 120.9(9) ?
C111 C112 H112 . . . 119.6 ?
C113 C112 H112 . . . 119.5 ?
C112 C113 C114 . . . 118.5(10) ?
C112 C113 H113 . . . 120.4 ?
C114 C113 H113 . . . 121.1 ?
C113 C114 C115 . . . 121.2(10) ?
C113 C114 H114 . . . 119.2 ?
C115 C114 H114 . . . 119.6 ?
C114 C115 C116 . . . 120.0(12) ?
C114 C115 H115 . . . 119.1 ?
C116 C115 H115 . . . 120.8 ?
C111 C116 C115 . . . 119.7(11) ?
C111 C116 H116 . . . 119.8 ?
C115 C116 H116 . . . 120.5 ?
As1 C121 C122 . . . 123.2(7) ?
As1 C121 C126 . . . 116.7(7) ?
C122 C121 C126 . . . 120.0(9) ?
C121 C122 C123 . . . 119.6(9) ?
C121 C122 H122 . . . 120.7 ?
C123 C122 H122 . . . 119.7 ?
C122 C123 C124 . . . 120.3(10) ?
C122 C123 H123 . . . 119.8 ?
C124 C123 H123 . . . 119.8 ?
C123 C124 C125 . . . 119.6(10) ?
C123 C124 H124 . . . 119.4 ?
C125 C124 H124 . . . 121.0 ?
C124 C125 C126 . . . 120.7(9) ?
C124 C125 H125 . . . 120.2 ?
C126 C125 H125 . . . 119.0 ?
C121 C126 C125 . . . 119.7(9) ?
C121 C126 H126 . . . 121.3 ?
C125 C126 H126 . . . 119.0 ?
As1 C131 C132 . . . 118.7(6) ?
As1 C131 C136 . . . 121.8(6) ?
C132 C131 C136 . . . 119.4(8) ?
C131 C132 C133 . . . 119.5(9) ?
C131 C132 H132 . . . 118.6 ?
C133 C132 H132 . . . 121.8 ?
C132 C133 C134 . . . 121.5(11) ?
C132 C133 H133 . . . 118.1 ?
C134 C133 H133 . . . 120.3 ?
C133 C134 C135 . . . 118.8(11) ?
C133 C134 H134 . . . 120.7 ?
C135 C134 H134 . . . 120.6 ?
C134 C135 C136 . . . 121.8(11) ?
C134 C135 H135 . . . 120.2 ?
C136 C135 H135 . . . 118.0 ?
C131 C136 C135 . . . 118.9(9) ?
C131 C136 H136 . . . 120.3 ?
C135 C136 H136 . . . 120.8 ?
Ag As2 C211 . . . 119.5(3) ?
Ag As2 C221 . . . 117.1(3) ?
Ag As2 C231 . . . 113.6(2) ?
C211 As2 C221 . . . 101.9(4) ?
C211 As2 C231 . . . 100.0(4) ?
C221 As2 C231 . . . 102.0(4) ?
As2 C211 C212 . . . 119.2(7) ?
As2 C211 C216 . . . 121.1(8) ?
C212 C211 C216 . . . 119.6(10) ?
C211 C212 C213 . . . 120.5(9) ?
C211 C212 H212 . . . 120.8 ?
C213 C212 H212 . . . 118.7 ?
C212 C213 C214 . . . 120.0(11) ?
C212 C213 H213 . . . 123.0 ?
C214 C213 H213 . . . 116.8 ?
C213 C214 C215 . . . 119.7(12) ?
C213 C214 H214 . . . 118.1 ?
C215 C214 H214 . . . 121.4 ?
C214 C215 C216 . . . 120.4(11) ?
C214 C215 H215 . . . 111.9 ?
C216 C215 H215 . . . 122.4 ?
C211 C216 C215 . . . 119.7(12) ?
C211 C216 H216 . . . 121.5 ?
C215 C216 H216 . . . 118.6 ?
As2 C221 C222 . . . 122.6(7) ?
As2 C221 C226 . . . 118.0(7) ?
C222 C221 C226 . . . 119.4(9) ?
C221 C222 C223 . . . 119.0(10) ?
C221 C222 H222 . . . 119.5 ?
C223 C222 H222 . . . 121.4 ?
C222 C223 C224 . . . 121.5(11) ?
C222 C223 H223 . . . 117.1 ?
C224 C223 H223 . . . 121.5 ?
C223 C224 C225 . . . 119.2(12) ?
C223 C224 H224 . . . 117.4 ?
C225 C224 H224 . . . 123.3 ?
C224 C225 C226 . . . 120.7(11) ?
C224 C225 H225 . . . 119.8 ?
C226 C225 H225 . . . 119.5 ?
C221 C226 C225 . . . 120.2(10) ?
C221 C226 H226 . . . 119.6 ?
C225 C226 H226 . . . 120.1 ?
As2 C231 C232 . . . 116.8(7) ?
As2 C231 C236 . . . 123.2(7) ?
C232 C231 C236 . . . 120.0(8) ?
C231 C232 C233 . . . 118.6(9) ?
C231 C232 H232 . . . 120.7 ?
C233 C232 H232 . . . 120.7 ?
C232 C233 C234 . . . 121.4(10) ?
C232 C233 H233 . . . 119.7 ?
C234 C233 H233 . . . 118.8 ?
C233 C234 C235 . . . 120.6(11) ?
C233 C234 H234 . . . 121.3 ?
C235 C234 H234 . . . 117.8 ?
C234 C235 C236 . . . 118.9(10) ?
C234 C235 H235 . . . 119.5 ?
C236 C235 H235 . . . 121.6 ?
C231 C236 C235 . . . 120.6(10) ?
C231 C236 H236 . . . 120.4 ?
C235 C236 H236 . . . 119.0 ?
Ag As3 C311 . . . 119.4(2) ?
Ag As3 C321 . . . 116.0(3) ?
Ag As3 C331 . . . 113.6(3) ?
C311 As3 C321 . . . 100.8(3) ?
C311 As3 C331 . . . 101.5(4) ?
C321 As3 C331 . . . 103.2(4) ?
As3 C311 C312 . . . 120.7(7) ?
As3 C311 C316 . . . 118.9(7) ?
C312 C311 C316 . . . 120.4(9) ?
C311 C312 C313 . . . 118.2(9) ?
C311 C312 H312 . . . 120.8 ?
C313 C312 H312 . . . 120.9 ?
C312 C313 C314 . . . 120.2(11) ?
C312 C313 H313 . . . 119.2 ?
C314 C313 H313 . . . 120.5 ?
C313 C314 C315 . . . 120.5(11) ?
C313 C314 H314 . . . 117.8 ?
C315 C314 H314 . . . 121.7 ?
C314 C315 C316 . . . 121.0(10) ?
C314 C315 H315 . . . 119.3 ?
C316 C315 H315 . . . 119.7 ?
C311 C316 C315 . . . 119.7(9) ?
C311 C316 H316 . . . 119.8 ?
C315 C316 H316 . . . 120.6 ?
As3 C321 C322 . . . 118.8(7) ?
As3 C321 C326 . . . 121.9(7) ?
C322 C321 C326 . . . 119.2(8) ?
C321 C322 C323 . . . 121.2(10) ?
C321 C322 H322 . . . 120.2 ?
C323 C322 H322 . . . 118.4 ?
C322 C323 C324 . . . 119.6(11) ?
C322 C323 H323 . . . 119.4 ?
C324 C323 H323 . . . 121.0 ?
C323 C324 C325 . . . 120.0(10) ?
C323 C324 H324 . . . 120.4 ?
C325 C324 H324 . . . 119.6 ?
C324 C325 C326 . . . 121.2(10) ?
C324 C325 H325 . . . 122.1 ?
C326 C325 H325 . . . 116.7 ?
C321 C326 C325 . . . 118.7(9) ?
C321 C326 H326 . . . 120.3 ?
C325 C326 H326 . . . 120.9 ?
As3 C331 C332 . . . 117.5(7) ?
As3 C331 C336 . . . 123.1(7) ?
C332 C331 C336 . . . 119.3(9) ?
C331 C332 C333 . . . 121.2(9) ?
C331 C332 H332 . . . 118.2 ?
C333 C332 H332 . . . 120.5 ?
C332 C333 C334 . . . 118.8(11) ?
C332 C333 H333 . . . 119.8 ?
C334 C333 H333 . . . 121.4 ?
C333 C334 C335 . . . 128.9(12) ?
C333 C334 H334 . . . 114.5 ?
C335 C334 H334 . . . 116.6 ?
C334 C335 C336 . . . 111.3(10) ?
C334 C335 H335 . . . 123.4 ?
C336 C335 H335 . . . 125.3 ?
C331 C336 C335 . . . 120.4(10) ?
C331 C336 H336 . . . 119.4 ?
C335 C336 H336 . . . 120.2 ?
Ag As4 C411 . . . 118.8(2) ?
Ag As4 C421 . . . 117.8(2) ?
Ag As4 C431 . . . 114.0(2) ?
C411 As4 C421 . . . 101.1(3) ?
C411 As4 C431 . . . 101.9(4) ?
C421 As4 C431 . . . 100.5(4) ?
As4 C411 C412 . . . 121.1(7) ?
As4 C411 C416 . . . 119.0(7) ?
C412 C411 C416 . . . 119.8(9) ?
C411 C412 C413 . . . 120.1(10) ?
C411 C412 H412 . . . 120.0 ?
C413 C412 H412 . . . 119.8 ?
C412 C413 C414 . . . 119.0(12) ?
C412 C413 H413 . . . 119.4 ?
C414 C413 H413 . . . 121.6 ?
C413 C414 C415 . . . 120.0(10) ?
C413 C414 H414 . . . 120.8 ?
C415 C414 H414 . . . 119.1 ?
C414 C415 C416 . . . 119.9(11) ?
C414 C415 H415 . . . 120.5 ?
C416 C415 H415 . . . 119.7 ?
C411 C416 C415 . . . 121.1(10) ?
C411 C416 H416 . . . 119.2 ?
C415 C416 H416 . . . 119.7 ?
As4 C421 C422 . . . 118.2(6) ?
As4 C421 C426 . . . 123.0(6) ?
C422 C421 C426 . . . 118.8(8) ?
C421 C422 C423 . . . 121.7(9) ?
C421 C422 H422 . . . 118.5 ?
C423 C422 H422 . . . 119.7 ?
C422 C423 C424 . . . 118.8(9) ?
C422 C423 H423 . . . 122.3 ?
C424 C423 H423 . . . 118.9 ?
C423 C424 C425 . . . 119.5(9) ?
C423 C424 H424 . . . 120.0 ?
C425 C424 H424 . . . 120.5 ?
C424 C425 C426 . . . 121.1(9) ?
C424 C425 H425 . . . 119.2 ?
C426 C425 H425 . . . 119.7 ?
C421 C426 C425 . . . 120.1(8) ?
C421 C426 H426 . . . 119.9 ?
C425 C426 H426 . . . 120.0 ?
As4 C431 C432 . . . 117.5(7) ?
As4 C431 C436 . . . 122.4(7) ?
C432 C431 C436 . . . 120.0(9) ?
C431 C432 C433 . . . 119.0(9) ?
C431 C432 H432 . . . 119.5 ?
C433 C432 H432 . . . 121.5 ?
C432 C433 C434 . . . 121.7(11) ?
C432 C433 H433 . . . 119.0 ?
C434 C433 H433 . . . 119.3 ?
C433 C434 C435 . . . 118.0(11) ?
C433 C434 H434 . . . 121.3 ?
C435 C434 H434 . . . 120.7 ?
C434 C435 C436 . . . 122.3(10) ?
C434 C435 H435 . . . 117.7 ?
C436 C435 H435 . . . 120.0 ?
C431 C436 C435 . . . 119.1(10) ?
C431 C436 H436 . . . 121.2 ?
C435 C436 H436 . . . 119.7 ?
O1 Br O2 . . . 106.1(10) ?
O1 Br O3 . . . 105.6(12) ?
O2 Br O3 . . . 102.0(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag As1 . . 2.6554(11) ?
Ag As2 . . 2.6367(10) ?
Ag As3 . . 2.6590(10) ?
Ag As4 . . 2.6444(10) ?
As1 C111 . . 1.939(8) ?
As1 C121 . . 1.950(9) ?
As1 C131 . . 1.952(8) ?
C111 C112 . . 1.389(13) ?
C111 C116 . . 1.383(14) ?
C112 C113 . . 1.391(14) ?
C112 H112 . . .959 ?
C113 C114 . . 1.394(16) ?
C113 H113 . . .990 ?
C114 C115 . . 1.360(18) ?
C114 H114 . . .987 ?
C115 C116 . . 1.405(15) ?
C115 H115 . . .954 ?
C116 H116 . . .974 ?
C121 C122 . . 1.370(14) ?
C121 C126 . . 1.390(13) ?
C122 C123 . . 1.418(16) ?
C122 H122 . . .989 ?
C123 C124 . . 1.361(15) ?
C123 H123 . . .939 ?
C124 C125 . . 1.386(16) ?
C124 H124 . . .962 ?
C125 C126 . . 1.384(14) ?
C125 H125 . . .958 ?
C126 H126 . . .957 ?
C131 C132 . . 1.397(13) ?
C131 C136 . . 1.378(13) ?
C132 C133 . . 1.377(15) ?
C132 H132 . . .964 ?
C133 C134 . . 1.367(18) ?
C133 H133 . . 1.001 ?
C134 C135 . . 1.357(17) ?
C134 H134 . . .969 ?
C135 C136 . . 1.398(16) ?
C135 H135 . . .967 ?
C136 H136 . . .963 ?
As2 C211 . . 1.942(9) ?
As2 C221 . . 1.937(9) ?
As2 C231 . . 1.950(9) ?
C211 C212 . . 1.364(14) ?
C211 C216 . . 1.400(15) ?
C212 C213 . . 1.395(15) ?
C212 H212 . . .961 ?
C213 C214 . . 1.400(18) ?
C213 H213 . . .932 ?
C214 C215 . . 1.36(2) ?
C214 H214 . . .939 ?
C215 C216 . . 1.41(2) ?
C215 H215 . . .953 ?
C216 H216 . . .928 ?
C221 C222 . . 1.373(14) ?
C221 C226 . . 1.390(14) ?
C222 C223 . . 1.428(17) ?
C222 H222 . . .962 ?
C223 C224 . . 1.358(18) ?
C223 H223 . . .981 ?
C224 C225 . . 1.370(17) ?
C224 H224 . . .949 ?
C225 C226 . . 1.405(17) ?
C225 H225 . . .966 ?
C226 H226 . . .966 ?
C231 C232 . . 1.401(13) ?
C231 C236 . . 1.373(13) ?
C232 C233 . . 1.395(15) ?
C232 H232 . . .962 ?
C233 C234 . . 1.332(18) ?
C233 H233 . . .978 ?
C234 C235 . . 1.407(19) ?
C234 H234 . . .968 ?
C235 C236 . . 1.384(15) ?
C235 H235 . . .934 ?
C236 H236 . . .972 ?
As3 C311 . . 1.945(9) ?
As3 C321 . . 1.954(8) ?
As3 C331 . . 1.931(9) ?
C311 C312 . . 1.402(13) ?
C311 C316 . . 1.403(12) ?
C312 C313 . . 1.418(16) ?
C312 H312 . . .985 ?
C313 C314 . . 1.379(18) ?
C313 H313 . . .980 ?
C314 C315 . . 1.373(17) ?
C314 H314 . . .963 ?
C315 C316 . . 1.370(15) ?
C315 H315 . . .975 ?
C316 H316 . . .974 ?
C321 C322 . . 1.387(15) ?
C321 C326 . . 1.396(13) ?
C322 C323 . . 1.371(15) ?
C322 H322 . . .956 ?
C323 C324 . . 1.382(16) ?
C323 H323 . . .958 ?
C324 C325 . . 1.369(16) ?
C324 H324 . . .965 ?
C325 C326 . . 1.393(14) ?
C325 H325 . . .958 ?
C326 H326 . . .941 ?
C331 C332 . . 1.378(13) ?
C331 C336 . . 1.407(15) ?
C332 C333 . . 1.394(15) ?
C332 H332 . . .960 ?
C333 C334 . . 1.36(2) ?
C333 H333 . . .978 ?
C334 C335 . . 1.340(18) ?
C334 H334 . . .989 ?
C335 C336 . . 1.564(15) ?
C335 H335 . . .958 ?
C336 H336 . . .965 ?
As4 C411 . . 1.956(8) ?
As4 C421 . . 1.935(8) ?
As4 C431 . . 1.953(9) ?
C411 C412 . . 1.384(15) ?
C411 C416 . . 1.380(14) ?
C412 C413 . . 1.415(16) ?
C412 H412 . . .969 ?
C413 C414 . . 1.400(18) ?
C413 H413 . . .978 ?
C414 C415 . . 1.39(2) ?
C414 H414 . . .962 ?
C415 C416 . . 1.383(14) ?
C415 H415 . . .973 ?
C416 H416 . . .969 ?
C421 C422 . . 1.394(13) ?
C421 C426 . . 1.391(12) ?
C422 C423 . . 1.377(15) ?
C422 H422 . . .970 ?
C423 C424 . . 1.418(14) ?
C423 H423 . . .970 ?
C424 C425 . . 1.374(15) ?
C424 H424 . . .962 ?
C425 C426 . . 1.387(13) ?
C425 H425 . . .959 ?
C426 H426 . . .967 ?
C431 C432 . . 1.376(14) ?
C431 C436 . . 1.370(13) ?
C432 C433 . . 1.404(18) ?
C432 H432 . . .993 ?
C433 C434 . . 1.353(16) ?
C433 H433 . . .982 ?
C434 C435 . . 1.364(17) ?
C434 H434 . . .964 ?
C435 C436 . . 1.388(18) ?
C435 H435 . . .962 ?
C436 H436 . . .968 ?
Br O1 . . 1.79(2) ?
Br O2 . . 1.58(2) ?
Br O3 . . 1.69(3) ?
O01 C01 . . 1.493(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
