#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002184.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_7002184
loop_
_publ_author_name
'Bennett, Martin A.'
'Bhargava, Suresh K.'
'Mirzadeh, Nedaossadat'
'Privér, Steven H.'
'Wagler, Jörg'
'Willis, Anthony C.'
_publ_section_title
;
 Synthesis and interconversions of digold(i), tetragold(i), digold(ii),
 gold(i)--gold(iii) and digold(iii) complexes of fluorine-substituted
 aryl carbanions
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7537
_journal_page_last               7551
_journal_paper_doi               10.1039/b906769h
_journal_year                    2009
_chemical_compound_source        ' from RMIT University '
_chemical_formula_moiety         '2(C36 H20 Au2 Br2 F8 P2), 2.53(C H2 Cl2) '
_chemical_formula_sum            'C74.53 H45.06 Au4 Br4 Cl5.06 F16 P4'
_chemical_formula_weight         2655.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-06-06
_audit_creation_method           CRYSTALS_ver_12.18
_cell_angle_alpha                90
_cell_angle_beta                 109.8587(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4374(1)
_cell_length_b                   21.6957(2)
_cell_length_c                   22.8416(2)
_cell_measurement_reflns_used    157431
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     8127.48(12)
_computing_cell_refinement       'Denzo/Scalepack '
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            173896
_diffrn_reflns_theta_full        27.471
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.562
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.488
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4953.090
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0901
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         10971
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.013670
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.40 0.0451 1.15
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0350
_refine_ls_wR_factor_gt          0.0269
_refine_ls_wR_factor_ref         0.0269
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                10971
_reflns_number_total             18591
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.41
_oxford_diffrn_Wilson_scale      243.49
_oxford_refine_ls_scale          0.10952(7)
_oxford_structure_analysis_title '6020923 ben0605'
_cod_data_source_file            b906769h.txt
_cod_data_source_block           ben0605
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7002184
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Au1 Au 0.356367(11) 0.252606(9) 0.737479(9) 0.0306 1.0000 Uani . . . . . .
Au2 Au 0.220272(11) 0.197976(9) 0.686953(9) 0.0296 1.0000 Uani . . . . . .
Au3 Au 0.304455(11) 0.722766(10) 0.371011(9) 0.0321 1.0000 Uani . . . . . .
Au4 Au 0.164858(11) 0.672326(9) 0.328984(8) 0.0288 1.0000 Uani . . . . . .
Br1 Br 0.47743(3) 0.32095(3) 0.75924(3) 0.0462 1.0000 Uani . . . . . .
Br2 Br 0.07992(3) 0.16834(3) 0.61891(3) 0.0438 1.0000 Uani . . . . . .
Br3 Br 0.43126(4) 0.78546(3) 0.39595(3) 0.0540 1.0000 Uani . . . . . .
Br4 Br 0.02427(3) 0.63384(3) 0.27506(3) 0.0449 1.0000 Uani . . . . . .
Cl51 Cl 0.95836(18) 0.54658(11) 0.57922(13) 0.0958 1.0000 Uani . . . . . .
Cl52 Cl 0.82192(19) 0.51189(17) 0.61749(15) 0.1205 1.0000 Uani . . . . . .
Cl61 Cl 0.6828(4) 0.5712(2) 0.7104(3) 0.2039 1.0000 Uani D U . . . .
Cl62 Cl 0.5846(11) 0.6462(7) 0.6059(8) 0.2692 0.530(7) Uani D U P . . .
Cl63 Cl 0.5870(12) 0.5720(8) 0.5954(9) 0.2964 0.470(7) Uani D U P . . .
Cl71 Cl 0.3073(6) 0.6097(4) 0.5287(5) 0.1815 0.530(7) Uani D U P . . .
Cl72 Cl 0.3832(5) 0.5135(3) 0.4843(4) 0.1424 0.530(7) Uani D U P . . .
P1 P 0.27972(8) 0.32849(6) 0.76458(6) 0.0320 1.0000 Uani . . . . . .
P2 P 0.27835(8) 0.17242(6) 0.61166(6) 0.0314 1.0000 Uani . . . . . .
P3 P 0.23525(8) 0.79996(6) 0.40447(6) 0.0320 1.0000 Uani . . . . . .
P4 P 0.20696(8) 0.65350(6) 0.24390(6) 0.0304 1.0000 Uani . . . . . .
F113 F 0.1154(2) 0.13358(15) 0.76400(18) 0.0503 1.0000 Uani . . . . . .
F114 F 0.0491(2) 0.17999(18) 0.84329(19) 0.0569 1.0000 Uani . . . . . .
F115 F 0.0749(2) 0.29889(19) 0.88098(17) 0.0549 1.0000 Uani . . . . . .
F116 F 0.1716(2) 0.37124(16) 0.83937(17) 0.0508 1.0000 Uani . . . . . .
F213 F 0.5249(2) 0.1831(2) 0.81004(17) 0.0607 1.0000 Uani . . . . . .
F214 F 0.6062(2) 0.0950(2) 0.7735(2) 0.0774 1.0000 Uani . . . . . .
F215 F 0.5451(3) 0.0456(2) 0.6589(2) 0.0783 1.0000 Uani . . . . . .
F216 F 0.4009(2) 0.08219(19) 0.57958(18) 0.0588 1.0000 Uani . . . . . .
F313 F 0.0768(2) 0.60673(15) 0.41999(16) 0.0494 1.0000 Uani . . . . . .
F314 F 0.0141(2) 0.65818(18) 0.49958(17) 0.0560 1.0000 Uani . . . . . .
F315 F 0.0406(2) 0.77772(18) 0.53155(15) 0.0510 1.0000 Uani . . . . . .
F316 F 0.1377(2) 0.84656(15) 0.48770(16) 0.0483 1.0000 Uani . . . . . .
F413 F 0.4721(2) 0.6423(2) 0.42623(17) 0.0627 1.0000 Uani . . . . . .
F414 F 0.5398(2) 0.5605(2) 0.3716(2) 0.0760 1.0000 Uani . . . . . .
F415 F 0.4604(3) 0.52166(19) 0.2542(2) 0.0682 1.0000 Uani . . . . . .
F416 F 0.3111(2) 0.56433(19) 0.19066(17) 0.0559 1.0000 Uani . . . . . .
C111 C 0.1973(3) 0.2888(2) 0.7800(2) 0.0335 1.0000 Uani . . . . . .
C112 C 0.1807(3) 0.2278(2) 0.7577(2) 0.0332 1.0000 Uani . . . . . .
C113 C 0.1316(3) 0.1932(3) 0.7806(3) 0.0391 1.0000 Uani . . . . . .
C114 C 0.0973(3) 0.2161(3) 0.8217(3) 0.0416 1.0000 Uani . . . . . .
C115 C 0.1106(3) 0.2763(3) 0.8421(3) 0.0397 1.0000 Uani . . . . . .
C116 C 0.1607(3) 0.3122(3) 0.8210(2) 0.0367 1.0000 Uani . . . . . .
C121 C 0.3371(3) 0.3656(3) 0.8369(3) 0.0390 1.0000 Uani . . . . . .
C122 C 0.3790(4) 0.3273(4) 0.8864(3) 0.0559 1.0000 Uani . . . . . .
C123 C 0.4205(5) 0.3526(5) 0.9444(3) 0.0735 1.0000 Uani . . . . . .
C124 C 0.4220(5) 0.4146(5) 0.9524(4) 0.0783 1.0000 Uani . . . . . .
C125 C 0.3819(5) 0.4523(4) 0.9049(4) 0.0719 1.0000 Uani . . . . . .
C126 C 0.3383(5) 0.4280(3) 0.8460(3) 0.0552 1.0000 Uani . . . . . .
C131 C 0.2400(3) 0.3852(3) 0.7040(3) 0.0389 1.0000 Uani . . . . . .
C132 C 0.2943(4) 0.4245(3) 0.6892(3) 0.0562 1.0000 Uani . . . . . .
C133 C 0.2654(5) 0.4654(4) 0.6406(4) 0.0667 1.0000 Uani . . . . . .
C134 C 0.1820(5) 0.4678(3) 0.6062(3) 0.0613 1.0000 Uani . . . . . .
C135 C 0.1287(4) 0.4302(3) 0.6220(3) 0.0524 1.0000 Uani . . . . . .
C136 C 0.1567(4) 0.3887(3) 0.6705(3) 0.0440 1.0000 Uani . . . . . .
C211 C 0.3832(3) 0.1528(2) 0.6541(2) 0.0331 1.0000 Uani . . . . . .
C212 C 0.4161(3) 0.1803(3) 0.7127(3) 0.0364 1.0000 Uani . . . . . .
C213 C 0.4919(3) 0.1601(3) 0.7524(3) 0.0442 1.0000 Uani . . . . . .
C214 C 0.5334(4) 0.1147(3) 0.7349(3) 0.0501 1.0000 Uani . . . . . .
C215 C 0.5030(4) 0.0896(3) 0.6768(4) 0.0539 1.0000 Uani . . . . . .
C216 C 0.4283(4) 0.1088(3) 0.6364(3) 0.0424 1.0000 Uani . . . . . .
C221 C 0.2342(3) 0.1071(2) 0.5630(2) 0.0341 1.0000 Uani . . . . . .
C222 C 0.2306(4) 0.0514(3) 0.5926(3) 0.0418 1.0000 Uani . . . . . .
C223 C 0.2010(4) -0.0011(3) 0.5578(3) 0.0460 1.0000 Uani . . . . . .
C224 C 0.1728(4) 0.0022(3) 0.4935(3) 0.0458 1.0000 Uani . . . . . .
C225 C 0.1755(4) 0.0573(3) 0.4643(3) 0.0541 1.0000 Uani . . . . . .
C226 C 0.2067(4) 0.1101(3) 0.4990(3) 0.0468 1.0000 Uani . . . . . .
C231 C 0.2733(3) 0.2381(3) 0.5627(2) 0.0363 1.0000 Uani . . . . . .
C232 C 0.1990(4) 0.2658(3) 0.5344(3) 0.0551 1.0000 Uani . . . . . .
C233 C 0.1923(5) 0.3177(3) 0.4977(4) 0.0641 1.0000 Uani . . . . . .
C234 C 0.2607(5) 0.3423(4) 0.4898(4) 0.0812 1.0000 Uani . . . . . .
C235 C 0.3346(5) 0.3148(5) 0.5184(5) 0.1057 1.0000 Uani . . . . . .
C236 C 0.3414(4) 0.2624(4) 0.5544(4) 0.0759 1.0000 Uani . . . . . .
C311 C 0.1567(3) 0.7622(2) 0.4268(2) 0.0329 1.0000 Uani . . . . . .
C312 C 0.1382(3) 0.7011(2) 0.4063(2) 0.0306 1.0000 Uani . . . . . .
C313 C 0.0921(3) 0.6673(3) 0.4331(2) 0.0355 1.0000 Uani . . . . . .
C314 C 0.0602(3) 0.6920(3) 0.4755(2) 0.0398 1.0000 Uani . . . . . .
C315 C 0.0744(3) 0.7534(3) 0.4922(2) 0.0371 1.0000 Uani . . . . . .
C316 C 0.1233(3) 0.7877(2) 0.4691(3) 0.0361 1.0000 Uani . . . . . .
C321 C 0.3007(3) 0.8369(3) 0.4746(3) 0.0369 1.0000 Uani . . . . . .
C322 C 0.3385(4) 0.8002(3) 0.5257(3) 0.0556 1.0000 Uani . . . . . .
C323 C 0.3877(4) 0.8253(4) 0.5801(3) 0.0624 1.0000 Uani . . . . . .
C324 C 0.4015(4) 0.8890(4) 0.5848(3) 0.0543 1.0000 Uani . . . . . .
C325 C 0.3654(4) 0.9253(3) 0.5342(3) 0.0563 1.0000 Uani . . . . . .
C326 C 0.3143(4) 0.8997(3) 0.4777(3) 0.0449 1.0000 Uani . . . . . .
C331 C 0.1924(3) 0.8593(3) 0.3471(2) 0.0352 1.0000 Uani . . . . . .
C332 C 0.2395(4) 0.8812(3) 0.3129(3) 0.0455 1.0000 Uani . . . . . .
C333 C 0.2111(4) 0.9294(3) 0.2717(3) 0.0541 1.0000 Uani . . . . . .
C334 C 0.1378(4) 0.9566(3) 0.2653(3) 0.0573 1.0000 Uani . . . . . .
C335 C 0.0894(5) 0.9339(4) 0.2975(4) 0.0726 1.0000 Uani . . . . . .
C336 C 0.1166(4) 0.8850(3) 0.3382(3) 0.0541 1.0000 Uani . . . . . .
C411 C 0.3111(3) 0.6266(2) 0.2771(3) 0.0343 1.0000 Uani . . . . . .
C412 C 0.3532(3) 0.6498(3) 0.3367(2) 0.0345 1.0000 Uani . . . . . .
C413 C 0.4291(3) 0.6254(3) 0.3678(3) 0.0440 1.0000 Uani . . . . . .
C414 C 0.4644(3) 0.5825(3) 0.3401(3) 0.0509 1.0000 Uani . . . . . .
C415 C 0.4248(4) 0.5623(3) 0.2808(3) 0.0491 1.0000 Uani . . . . . .
C416 C 0.3480(3) 0.5846(3) 0.2491(3) 0.0405 1.0000 Uani . . . . . .
C421 C 0.1461(3) 0.5969(3) 0.1902(2) 0.0330 1.0000 Uani . . . . . .
C422 C 0.0935(3) 0.6136(3) 0.1319(3) 0.0395 1.0000 Uani . . . . . .
C423 C 0.0420(4) 0.5702(3) 0.0937(3) 0.0532 1.0000 Uani . . . . . .
C424 C 0.0447(4) 0.5095(3) 0.1136(3) 0.0537 1.0000 Uani . . . . . .
C425 C 0.0973(4) 0.4933(3) 0.1715(3) 0.0473 1.0000 Uani . . . . . .
C426 C 0.1481(4) 0.5361(3) 0.2106(3) 0.0418 1.0000 Uani . . . . . .
C431 C 0.2067(3) 0.7236(2) 0.2012(2) 0.0329 1.0000 Uani . . . . . .
C432 C 0.1408(3) 0.7634(3) 0.1889(3) 0.0428 1.0000 Uani . . . . . .
C433 C 0.1382(4) 0.8168(3) 0.1548(3) 0.0487 1.0000 Uani . . . . . .
C434 C 0.2007(4) 0.8312(3) 0.1336(3) 0.0527 1.0000 Uani . . . . . .
C435 C 0.2680(4) 0.7920(3) 0.1472(4) 0.0603 1.0000 Uani . . . . . .
C436 C 0.2706(4) 0.7385(3) 0.1804(3) 0.0538 1.0000 Uani . . . . . .
C501 C 0.9268(6) 0.5226(4) 0.6413(4) 0.0811 1.0000 Uani . . . . . .
C601 C 0.6723(12) 0.6120(10) 0.6448(9) 0.2517 1.0000 Uani D U . . . .
C701 C 0.3977(13) 0.5739(13) 0.5402(14) 0.1882 0.530(7) Uani D U P . . .
H1221 H 0.3793 0.2817 0.8802 0.0671 1.0000 Uiso R . . . . .
H1231 H 0.4492 0.3251 0.9803 0.0879 1.0000 Uiso R . . . . .
H1241 H 0.4532 0.4326 0.9940 0.0983 1.0000 Uiso R . . . . .
H1251 H 0.3832 0.4979 0.9117 0.0930 1.0000 Uiso R . . . . .
H1261 H 0.3084 0.4561 0.8110 0.0706 1.0000 Uiso R . . . . .
H1321 H 0.3539 0.4229 0.7139 0.0678 1.0000 Uiso R . . . . .
H1331 H 0.3041 0.4934 0.6298 0.0814 1.0000 Uiso R . . . . .
H1341 H 0.1613 0.4968 0.5703 0.0724 1.0000 Uiso R . . . . .
H1351 H 0.0690 0.4329 0.5981 0.0616 1.0000 Uiso R . . . . .
H1361 H 0.1174 0.3613 0.6815 0.0532 1.0000 Uiso R . . . . .
H2221 H 0.2495 0.0494 0.6390 0.0507 1.0000 Uiso R . . . . .
H2231 H 0.1999 -0.0413 0.5790 0.0557 1.0000 Uiso R . . . . .
H2241 H 0.1505 -0.0355 0.4681 0.0540 1.0000 Uiso R . . . . .
H2251 H 0.1548 0.0595 0.4178 0.0627 1.0000 Uiso R . . . . .
H2261 H 0.2090 0.1499 0.4776 0.0553 1.0000 Uiso R . . . . .
H2321 H 0.1491 0.2483 0.5404 0.0687 1.0000 Uiso R . . . . .
H2331 H 0.1378 0.3373 0.4770 0.0754 1.0000 Uiso R . . . . .
H2341 H 0.2566 0.3798 0.4635 0.0917 1.0000 Uiso R . . . . .
H2351 H 0.3846 0.3330 0.5133 0.1191 1.0000 Uiso R . . . . .
H2361 H 0.3958 0.2424 0.5741 0.0899 1.0000 Uiso R . . . . .
H3221 H 0.3294 0.7546 0.5227 0.0630 1.0000 Uiso R . . . . .
H3231 H 0.4142 0.7981 0.6168 0.0722 1.0000 Uiso R . . . . .
H3241 H 0.4373 0.9076 0.6248 0.0656 1.0000 Uiso R . . . . .
H3251 H 0.3753 0.9708 0.5371 0.0673 1.0000 Uiso R . . . . .
H3261 H 0.2884 0.9265 0.4407 0.0532 1.0000 Uiso R . . . . .
H3321 H 0.2936 0.8621 0.3182 0.0567 1.0000 Uiso R . . . . .
H3331 H 0.2442 0.9445 0.2465 0.0667 1.0000 Uiso R . . . . .
H3341 H 0.1191 0.9930 0.2372 0.0657 1.0000 Uiso R . . . . .
H3351 H 0.0349 0.9528 0.2913 0.0871 1.0000 Uiso R . . . . .
H3361 H 0.0814 0.8682 0.3611 0.0669 1.0000 Uiso R . . . . .
H4221 H 0.0926 0.6571 0.1173 0.0460 1.0000 Uiso R . . . . .
H4231 H 0.0030 0.5825 0.0521 0.0591 1.0000 Uiso R . . . . .
H4241 H 0.0086 0.4777 0.0860 0.0622 1.0000 Uiso R . . . . .
H4251 H 0.0988 0.4495 0.1857 0.0590 1.0000 Uiso R . . . . .
H4261 H 0.1857 0.5238 0.2527 0.0513 1.0000 Uiso R . . . . .
H4321 H 0.0952 0.7536 0.2046 0.0525 1.0000 Uiso R . . . . .
H4331 H 0.0902 0.8450 0.1456 0.0594 1.0000 Uiso R . . . . .
H4341 H 0.1980 0.8694 0.1085 0.0621 1.0000 Uiso R . . . . .
H4351 H 0.3145 0.8029 0.1330 0.0761 1.0000 Uiso R . . . . .
H4361 H 0.3186 0.7103 0.1894 0.0686 1.0000 Uiso R . . . . .
H5011 H 0.9428 0.5547 0.6747 0.0899 1.0000 Uiso R . . . . .
H5012 H 0.9544 0.4828 0.6582 0.0899 1.0000 Uiso R . . . . .
H6011 H 0.7153 0.6447 0.6562 0.3044 0.530 Uiso R . . . . .
H6012 H 0.6833 0.5825 0.6150 0.3044 0.530 Uiso R . . . . .
H6013 H 0.6612 0.6568 0.6487 0.3044 0.470 Uiso R . . . . .
H6014 H 0.7209 0.6075 0.6313 0.3044 0.470 Uiso R . . . . .
H7011 H 0.4381 0.6042 0.5351 0.2243 0.530 Uiso R . . . . .
H7012 H 0.4184 0.5561 0.5831 0.2243 0.530 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 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 0 0 0.200
0 1 0 0.070
0 -1 0 0.010
0 0 1 0.100
0 0 -1 0.080
-15 0 9 0.184
0 -1 1 0.050
0 1 -1 0.090
0 1 1 0.100
0 -1 -1 0.050
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Au2 . Au1 . Br1 . 164.393(17) yes
Au2 . Au1 . P1 . 85.36(3) yes
Br1 . Au1 . P1 . 92.88(4) yes
Au2 . Au1 . C212 . 90.10(15) yes
Br1 . Au1 . C212 . 91.97(15) yes
P1 . Au1 . C212 . 175.13(15) yes
Au1 . Au2 . Br2 . 164.957(17) yes
Au1 . Au2 . P2 . 82.77(3) yes
Br2 . Au2 . P2 . 93.38(4) yes
Au1 . Au2 . C112 . 90.44(14) yes
Br2 . Au2 . C112 . 92.86(14) yes
P2 . Au2 . C112 . 173.09(15) yes
Au4 . Au3 . Br3 . 169.52(2) yes
Au4 . Au3 . P3 . 84.11(3) yes
Br3 . Au3 . P3 . 92.90(4) yes
Au4 . Au3 . C412 . 89.50(14) yes
Br3 . Au3 . C412 . 93.31(14) yes
P3 . Au3 . C412 . 173.60(14) yes
Au3 . Au4 . Br4 . 171.612(17) yes
Au3 . Au4 . P4 . 81.84(3) yes
Br4 . Au4 . P4 . 93.72(3) yes
Au3 . Au4 . C312 . 90.69(13) yes
Br4 . Au4 . C312 . 93.12(13) yes
P4 . Au4 . C312 . 171.28(14) yes
Au1 . P1 . C111 . 106.24(17) yes
Au1 . P1 . C121 . 111.60(19) yes
C111 . P1 . C121 . 105.4(2) yes
Au1 . P1 . C131 . 112.50(18) yes
C111 . P1 . C131 . 110.5(2) yes
C121 . P1 . C131 . 110.3(3) yes
Au2 . P2 . C211 . 105.85(17) yes
Au2 . P2 . C221 . 116.00(16) yes
C211 . P2 . C221 . 106.8(2) yes
Au2 . P2 . C231 . 109.16(18) yes
C211 . P2 . C231 . 110.3(2) yes
C221 . P2 . C231 . 108.6(2) yes
Au3 . P3 . C311 . 106.95(18) yes
Au3 . P3 . C321 . 111.50(18) yes
C311 . P3 . C321 . 105.2(2) yes
Au3 . P3 . C331 . 113.88(17) yes
C311 . P3 . C331 . 111.1(2) yes
C321 . P3 . C331 . 107.9(2) yes
Au4 . P4 . C411 . 105.16(18) yes
Au4 . P4 . C421 . 113.97(16) yes
C411 . P4 . C421 . 109.9(2) yes
Au4 . P4 . C431 . 110.97(17) yes
C411 . P4 . C431 . 108.4(2) yes
C421 . P4 . C431 . 108.3(2) yes
P1 . C111 . C112 . 117.1(4) yes
P1 . C111 . C116 . 122.1(4) yes
C112 . C111 . C116 . 119.9(5) yes
C111 . C112 . Au2 . 119.6(4) yes
C111 . C112 . C113 . 117.0(5) yes
Au2 . C112 . C113 . 123.1(4) yes
F113 . C113 . C112 . 121.0(5) yes
F113 . C113 . C114 . 116.3(5) yes
C112 . C113 . C114 . 122.7(5) yes
F114 . C114 . C113 . 120.5(5) yes
F114 . C114 . C115 . 118.6(5) yes
C113 . C114 . C115 . 120.9(5) yes
C114 . C115 . F115 . 120.4(5) yes
C114 . C115 . C116 . 118.3(5) yes
F115 . C115 . C116 . 121.3(5) yes
C111 . C116 . F116 . 120.6(5) yes
C111 . C116 . C115 . 121.2(5) yes
F116 . C116 . C115 . 118.1(5) yes
P1 . C121 . C122 . 116.9(5) yes
P1 . C121 . C126 . 123.8(5) yes
C122 . C121 . C126 . 119.2(6) yes
C121 . C122 . C123 . 120.0(8) yes
C121 . C122 . H1221 . 120.0 no
C123 . C122 . H1221 . 120.0 no
C122 . C123 . C124 . 120.0(8) yes
C122 . C123 . H1231 . 120.0 no
C124 . C123 . H1231 . 120.0 no
C123 . C124 . C125 . 120.9(7) yes
C123 . C124 . H1241 . 119.6 no
C125 . C124 . H1241 . 119.6 no
C124 . C125 . C126 . 120.5(8) yes
C124 . C125 . H1251 . 119.8 no
C126 . C125 . H1251 . 119.8 no
C125 . C126 . C121 . 119.5(7) yes
C125 . C126 . H1261 . 120.2 no
C121 . C126 . H1261 . 120.3 no
P1 . C131 . C132 . 119.1(4) yes
P1 . C131 . C136 . 120.9(4) yes
C132 . C131 . C136 . 120.0(5) yes
C131 . C132 . C133 . 119.7(6) yes
C131 . C132 . H1321 . 120.2 no
C133 . C132 . H1321 . 120.1 no
C132 . C133 . C134 . 120.2(7) yes
C132 . C133 . H1331 . 119.9 no
C134 . C133 . H1331 . 119.9 no
C133 . C134 . C135 . 119.8(6) yes
C133 . C134 . H1341 . 120.1 no
C135 . C134 . H1341 . 120.1 no
C134 . C135 . C136 . 120.8(6) yes
C134 . C135 . H1351 . 119.6 no
C136 . C135 . H1351 . 119.6 no
C131 . C136 . C135 . 119.5(6) yes
C131 . C136 . H1361 . 120.3 no
C135 . C136 . H1361 . 120.3 no
P2 . C211 . C212 . 115.2(4) yes
P2 . C211 . C216 . 125.3(4) yes
C212 . C211 . C216 . 119.0(5) yes
C211 . C212 . Au1 . 120.3(4) yes
C211 . C212 . C213 . 118.6(5) yes
Au1 . C212 . C213 . 121.0(4) yes
C212 . C213 . F213 . 121.1(5) yes
C212 . C213 . C214 . 121.2(6) yes
F213 . C213 . C214 . 117.7(5) yes
F214 . C214 . C213 . 121.0(6) yes
F214 . C214 . C215 . 118.6(6) yes
C213 . C214 . C215 . 120.3(5) yes
F215 . C215 . C214 . 120.4(6) yes
F215 . C215 . C216 . 119.8(6) yes
C214 . C215 . C216 . 119.8(5) yes
F216 . C216 . C211 . 121.7(5) yes
F216 . C216 . C215 . 117.4(5) yes
C211 . C216 . C215 . 120.9(6) yes
P2 . C221 . C222 . 117.5(4) yes
P2 . C221 . C226 . 122.6(4) yes
C222 . C221 . C226 . 119.8(5) yes
C221 . C222 . C223 . 120.3(5) yes
C221 . C222 . H2221 . 119.9 no
C223 . C222 . H2221 . 119.9 no
C222 . C223 . C224 . 119.7(5) yes
C222 . C223 . H2231 . 120.1 no
C224 . C223 . H2231 . 120.1 no
C223 . C224 . C225 . 120.0(6) yes
C223 . C224 . H2241 . 120.0 no
C225 . C224 . H2241 . 120.0 no
C224 . C225 . C226 . 120.6(6) yes
C224 . C225 . H2251 . 119.7 no
C226 . C225 . H2251 . 119.7 no
C225 . C226 . C221 . 119.6(6) yes
C225 . C226 . H2261 . 120.2 no
C221 . C226 . H2261 . 120.2 no
P2 . C231 . C232 . 118.6(4) yes
P2 . C231 . C236 . 122.1(5) yes
C232 . C231 . C236 . 119.3(6) yes
C231 . C232 . C233 . 120.8(6) yes
C231 . C232 . H2321 . 119.6 no
C233 . C232 . H2321 . 119.6 no
C232 . C233 . C234 . 119.7(7) yes
C232 . C233 . H2331 . 120.1 no
C234 . C233 . H2331 . 120.1 no
C233 . C234 . C235 . 119.2(7) yes
C233 . C234 . H2341 . 120.4 no
C235 . C234 . H2341 . 120.4 no
C234 . C235 . C236 . 121.3(7) yes
C234 . C235 . H2351 . 119.4 no
C236 . C235 . H2351 . 119.4 no
C235 . C236 . C231 . 119.7(7) yes
C235 . C236 . H2361 . 120.2 no
C231 . C236 . H2361 . 120.2 no
P3 . C311 . C312 . 116.3(4) yes
P3 . C311 . C316 . 123.2(4) yes
C312 . C311 . C316 . 119.9(4) yes
C311 . C312 . Au4 . 118.3(3) yes
C311 . C312 . C313 . 117.2(4) yes
Au4 . C312 . C313 . 123.7(4) yes
F313 . C313 . C312 . 121.3(5) yes
F313 . C313 . C314 . 115.9(5) yes
C312 . C313 . C314 . 122.8(5) yes
F314 . C314 . C313 . 121.2(5) yes
F314 . C314 . C315 . 119.3(5) yes
C313 . C314 . C315 . 119.4(5) yes
C314 . C315 . F315 . 119.1(5) yes
C314 . C315 . C316 . 119.6(5) yes
F315 . C315 . C316 . 121.2(5) yes
C311 . C316 . F316 . 121.1(5) yes
C311 . C316 . C315 . 120.8(5) yes
F316 . C316 . C315 . 118.1(5) yes
P3 . C321 . C322 . 117.9(4) yes
P3 . C321 . C326 . 122.0(4) yes
C322 . C321 . C326 . 120.0(5) yes
C321 . C322 . C323 . 120.8(7) yes
C321 . C322 . H3221 . 119.6 no
C323 . C322 . H3221 . 119.6 no
C322 . C323 . C324 . 120.3(7) yes
C322 . C323 . H3231 . 119.9 no
C324 . C323 . H3231 . 119.9 no
C323 . C324 . C325 . 119.1(6) yes
C323 . C324 . H3241 . 120.5 no
C325 . C324 . H3241 . 120.5 no
C324 . C325 . C326 . 121.0(6) yes
C324 . C325 . H3251 . 119.5 no
C326 . C325 . H3251 . 119.5 no
C325 . C326 . C321 . 118.8(6) yes
C325 . C326 . H3261 . 120.6 no
C321 . C326 . H3261 . 120.6 no
P3 . C331 . C332 . 118.1(4) yes
P3 . C331 . C336 . 122.1(4) yes
C332 . C331 . C336 . 119.7(6) yes
C331 . C332 . C333 . 119.7(6) yes
C331 . C332 . H3321 . 120.1 no
C333 . C332 . H3321 . 120.1 no
C332 . C333 . C334 . 120.3(6) yes
C332 . C333 . H3331 . 119.8 no
C334 . C333 . H3331 . 119.8 no
C333 . C334 . C335 . 120.3(6) yes
C333 . C334 . H3341 . 119.9 no
C335 . C334 . H3341 . 119.9 no
C334 . C335 . C336 . 120.0(7) yes
C334 . C335 . H3351 . 120.0 no
C336 . C335 . H3351 . 120.0 no
C331 . C336 . C335 . 119.9(6) yes
C331 . C336 . H3361 . 120.1 no
C335 . C336 . H3361 . 120.1 no
P4 . C411 . C412 . 114.3(4) yes
P4 . C411 . C416 . 124.9(4) yes
C412 . C411 . C416 . 120.7(5) yes
C411 . C412 . Au3 . 119.6(4) yes
C411 . C412 . C413 . 117.2(5) yes
Au3 . C412 . C413 . 123.0(4) yes
F413 . C413 . C412 . 121.5(5) yes
F413 . C413 . C414 . 117.0(5) yes
C412 . C413 . C414 . 121.5(6) yes
F414 . C414 . C413 . 119.9(6) yes
F414 . C414 . C415 . 119.0(6) yes
C413 . C414 . C415 . 121.0(5) yes
F415 . C415 . C414 . 120.3(6) yes
F415 . C415 . C416 . 120.7(6) yes
C414 . C415 . C416 . 118.9(5) yes
C411 . C416 . F416 . 122.1(5) yes
C411 . C416 . C415 . 120.4(5) yes
F416 . C416 . C415 . 117.5(5) yes
P4 . C421 . C422 . 121.4(4) yes
P4 . C421 . C426 . 118.3(4) yes
C422 . C421 . C426 . 120.1(5) yes
C421 . C422 . C423 . 120.2(6) yes
C421 . C422 . H4221 . 119.9 no
C423 . C422 . H4221 . 119.9 no
C422 . C423 . C424 . 119.7(6) yes
C422 . C423 . H4231 . 120.2 no
C424 . C423 . H4231 . 120.2 no
C423 . C424 . C425 . 119.7(6) yes
C423 . C424 . H4241 . 120.2 no
C425 . C424 . H4241 . 120.2 no
C424 . C425 . C426 . 121.4(6) yes
C424 . C425 . H4251 . 119.3 no
C426 . C425 . H4251 . 119.3 no
C421 . C426 . C425 . 118.9(6) yes
C421 . C426 . H4261 . 120.6 no
C425 . C426 . H4261 . 120.6 no
P4 . C431 . C432 . 118.9(4) yes
P4 . C431 . C436 . 121.7(4) yes
C432 . C431 . C436 . 119.4(5) yes
C431 . C432 . C433 . 119.9(5) yes
C431 . C432 . H4321 . 120.0 no
C433 . C432 . H4321 . 120.0 no
C432 . C433 . C434 . 120.7(6) yes
C432 . C433 . H4331 . 119.6 no
C434 . C433 . H4331 . 119.6 no
C433 . C434 . C435 . 119.4(6) yes
C433 . C434 . H4341 . 120.3 no
C435 . C434 . H4341 . 120.3 no
C434 . C435 . C436 . 120.2(6) yes
C434 . C435 . H4351 . 119.9 no
C436 . C435 . H4351 . 119.9 no
C431 . C436 . C435 . 120.2(6) yes
C431 . C436 . H4361 . 119.9 no
C435 . C436 . H4361 . 119.9 no
Cl51 . C501 . Cl52 . 111.8(5) yes
Cl51 . C501 . H5011 . 108.9 no
Cl52 . C501 . H5011 . 108.9 no
Cl51 . C501 . H5012 . 108.9 no
Cl52 . C501 . H5012 . 108.9 no
H5011 . C501 . H5012 . 109.5 no
Cl63 . C601 . Cl61 . 97.0(10) yes
Cl61 . C601 . Cl62 . 120.6(13) yes
Cl61 . C601 . H6011 . 107.0 no
Cl62 . C601 . H6011 . 107.2 no
Cl61 . C601 . H6012 . 106.1 no
Cl62 . C601 . H6012 . 106.1 no
H6011 . C601 . H6012 . 109.5 no
Cl63 . C601 . H6013 . 112.9 no
Cl61 . C601 . H6013 . 113.2 no
Cl63 . C601 . H6014 . 112.0 no
Cl61 . C601 . H6014 . 111.8 no
H6013 . C601 . H6014 . 109.5 no
Cl72 . C701 . Cl71 . 109.1(10) yes
Cl72 . C701 . H7011 . 109.5 no
Cl71 . C701 . H7011 . 109.6 no
Cl72 . C701 . H7012 . 109.6 no
Cl71 . C701 . H7012 . 109.6 no
H7011 . C701 . H7012 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . Au2 . 2.5510(3) yes
Au1 . Br1 . 2.4878(6) yes
Au1 . P1 . 2.3329(13) yes
Au1 . C212 . 2.066(5) yes
Au2 . Br2 . 2.4968(6) yes
Au2 . P2 . 2.3396(12) yes
Au2 . C112 . 2.064(5) yes
Au3 . Au4 . 2.5411(3) yes
Au3 . Br3 . 2.4915(6) yes
Au3 . P3 . 2.3392(13) yes
Au3 . C412 . 2.072(5) yes
Au4 . Br4 . 2.4844(5) yes
Au4 . P4 . 2.3349(12) yes
Au4 . C312 . 2.070(5) yes
Cl51 . C501 . 1.765(10) yes
Cl52 . C501 . 1.737(10) yes
Cl61 . C601 . 1.696(15) yes
Cl62 . C601 . 1.659(16) yes
Cl63 . C601 . 1.760(16) yes
Cl71 . C701 . 1.695(17) yes
Cl72 . C701 . 1.785(17) yes
P1 . C111 . 1.809(5) yes
P1 . C121 . 1.803(6) yes
P1 . C131 . 1.805(6) yes
P2 . C211 . 1.805(5) yes
P2 . C221 . 1.804(6) yes
P2 . C231 . 1.795(6) yes
P3 . C311 . 1.811(5) yes
P3 . C321 . 1.808(5) yes
P3 . C331 . 1.809(6) yes
P4 . C411 . 1.810(5) yes
P4 . C421 . 1.804(5) yes
P4 . C431 . 1.806(6) yes
F113 . C113 . 1.350(7) yes
F114 . C114 . 1.357(6) yes
F115 . C115 . 1.338(6) yes
F116 . C116 . 1.341(6) yes
F213 . C213 . 1.341(7) yes
F214 . C214 . 1.345(7) yes
F215 . C215 . 1.350(7) yes
F216 . C216 . 1.350(7) yes
F313 . C313 . 1.355(6) yes
F314 . C314 . 1.338(6) yes
F315 . C315 . 1.340(6) yes
F316 . C316 . 1.342(6) yes
F413 . C413 . 1.340(7) yes
F414 . C414 . 1.353(7) yes
F415 . C415 . 1.339(7) yes
F416 . C416 . 1.343(7) yes
C111 . C112 . 1.412(7) yes
C111 . C116 . 1.398(7) yes
C112 . C113 . 1.369(7) yes
C113 . C114 . 1.368(8) yes
C114 . C115 . 1.379(9) yes
C115 . C116 . 1.373(8) yes
C121 . C122 . 1.394(9) yes
C121 . C126 . 1.370(9) yes
C122 . C123 . 1.388(10) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.356(13) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.348(13) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.404(10) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C131 . C132 . 1.397(8) yes
C131 . C136 . 1.396(8) yes
C132 . C133 . 1.376(9) yes
C132 . H1321 . 1.000 no
C133 . C134 . 1.399(10) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.373(10) yes
C134 . H1341 . 1.000 no
C135 . C136 . 1.382(9) yes
C135 . H1351 . 1.000 no
C136 . H1361 . 1.000 no
C211 . C212 . 1.398(8) yes
C211 . C216 . 1.383(7) yes
C212 . C213 . 1.396(7) yes
C213 . C214 . 1.360(8) yes
C214 . C215 . 1.364(10) yes
C215 . C216 . 1.381(9) yes
C221 . C222 . 1.397(8) yes
C221 . C226 . 1.375(8) yes
C222 . C223 . 1.384(8) yes
C222 . H2221 . 1.000 no
C223 . C224 . 1.383(9) yes
C223 . H2231 . 1.000 no
C224 . C225 . 1.377(9) yes
C224 . H2241 . 1.000 no
C225 . C226 . 1.395(9) yes
C225 . H2251 . 1.000 no
C226 . H2261 . 1.000 no
C231 . C232 . 1.376(8) yes
C231 . C236 . 1.370(8) yes
C232 . C233 . 1.386(9) yes
C232 . H2321 . 1.000 no
C233 . C234 . 1.373(11) yes
C233 . H2331 . 1.000 no
C234 . C235 . 1.367(12) yes
C234 . H2341 . 1.000 no
C235 . C236 . 1.384(11) yes
C235 . H2351 . 1.000 no
C236 . H2361 . 1.000 no
C311 . C312 . 1.407(7) yes
C311 . C316 . 1.401(7) yes
C312 . C313 . 1.375(7) yes
C313 . C314 . 1.376(7) yes
C314 . C315 . 1.383(8) yes
C315 . C316 . 1.366(7) yes
C321 . C322 . 1.383(9) yes
C321 . C326 . 1.380(8) yes
C322 . C323 . 1.361(9) yes
C322 . H3221 . 1.000 no
C323 . C324 . 1.402(11) yes
C323 . H3231 . 1.000 no
C324 . C325 . 1.364(10) yes
C324 . H3241 . 1.000 no
C325 . C326 . 1.408(9) yes
C325 . H3251 . 1.000 no
C326 . H3261 . 1.000 no
C331 . C332 . 1.394(7) yes
C331 . C336 . 1.385(8) yes
C332 . C333 . 1.380(9) yes
C332 . H3321 . 1.000 no
C333 . C334 . 1.370(10) yes
C333 . H3331 . 1.000 no
C334 . C335 . 1.383(10) yes
C334 . H3341 . 1.000 no
C335 . C336 . 1.383(10) yes
C335 . H3351 . 1.000 no
C336 . H3361 . 1.000 no
C411 . C412 . 1.402(7) yes
C411 . C416 . 1.391(7) yes
C412 . C413 . 1.378(8) yes
C413 . C414 . 1.382(9) yes
C414 . C415 . 1.367(10) yes
C415 . C416 . 1.376(8) yes
C421 . C422 . 1.384(7) yes
C421 . C426 . 1.395(8) yes
C422 . C423 . 1.387(8) yes
C422 . H4221 . 1.000 no
C423 . C424 . 1.388(10) yes
C423 . H4231 . 1.000 no
C424 . C425 . 1.375(9) yes
C424 . H4241 . 1.000 no
C425 . C426 . 1.381(8) yes
C425 . H4251 . 1.000 no
C426 . H4261 . 1.000 no
C431 . C432 . 1.387(8) yes
C431 . C436 . 1.391(7) yes
C432 . C433 . 1.388(8) yes
C432 . H4321 . 1.000 no
C433 . C434 . 1.370(9) yes
C433 . H4331 . 1.000 no
C434 . C435 . 1.396(9) yes
C434 . H4341 . 1.000 no
C435 . C436 . 1.378(9) yes
C435 . H4351 . 1.000 no
C436 . H4361 . 1.000 no
C501 . H5011 . 1.000 no
C501 . H5012 . 1.000 no
C601 . H6011 . 1.000 no
C601 . H6012 . 1.000 no
C601 . H6013 . 1.000 no
C601 . H6014 . 1.000 no
C701 . H7011 . 1.000 no
C701 . H7012 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br1 C415 3.349(7) . 2_666 no
Br1 C414 3.483(7) . 2_666 no
Br2 C315 3.453(5) . 2_566 no
Br2 C316 3.559(5) . 2_566 no
Br2 F315 3.562(3) . 2_566 no
Br3 C215 3.566(8) . 2_666 no
Br4 C116 3.432(5) . 2_566 no
Br4 C115 3.495(6) . 2_566 no
Br4 F116 3.528(3) . 2_566 no
cl51 F314 3.364(5) . 1_655 no
cl51 F313 3.383(4) . 2_666 no
cl51 F114 3.418(5) . 3_656 no
cl52 F313 3.391(5) . 2_666 no
cl52 cl72 3.585(8) . 2_666 no
cl61 C415 3.494(9) . 2_666 no
cl61 F415 3.510(9) . 2_666 no
cl61 C416 3.593(8) . 2_666 no
cl62 F213 3.23(2) . 3_656 no
cl62 C701 3.47(3) . . no
cl63 cl72 2.77(2) . 2_666 no
cl63 C701 3.11(3) . . no
cl72 F414 3.494(9) . 2_666 no
F113 C425 3.419(8) . 4 no
F113 C501 3.48(1) . 3_646 no
F114 C433 3.282(8) . 2_566 no
F114 C432 3.371(6) . 2_566 no
F114 C501 3.444(9) . 3_646 no
F114 C233 3.563(8) . 4 no
F115 F315 3.316(6) . 3_546 no
F115 C422 3.424(7) . 2_566 no
F115 C226 3.498(7) . 4 no
F116 C225 3.228(8) . 4 no
F116 C226 3.510(8) . 4 no
F213 C435 3.448(8) . 2_666 no
F214 C435 3.377(7) . 2_666 no
F214 F415 3.507(6) . 4 no
F215 C125 3.02(1) . 3_646 no
F215 C126 3.288(9) . 3_646 no
F215 F415 3.352(8) . 4 no
F216 C124 3.05(1) . 4_554 no
F216 C123 3.517(9) . 4_554 no
F216 C325 3.551(8) . 1_545 no
F313 C501 3.127(9) . 2_666 no
F313 C135 3.474(7) . 2_566 no
F314 C433 3.512(7) . 4_565 no
F314 C135 3.590(7) . 2_566 no
F315 C422 3.198(7) . 4_565 no
F315 C433 3.431(7) . 4_565 no
F315 C432 3.536(7) . 4_565 no
F315 C423 3.589(8) . 4_565 no
F316 C224 3.426(7) . 1_565 no
F413 C235 3.306(9) . 2_666 no
F413 C701 3.60(3) . . no
F414 C701 3.50(3) . 2_666 no
F414 C133 3.55(1) . 2_666 no
F415 C215 3.224(9) . 4_554 no
F415 C214 3.309(8) . 4_554 no
F416 C223 3.289(7) . 4_554 no
F416 C222 3.340(7) . 4_554 no
F416 C324 3.456(9) . 4_564 no
C123 C324 3.48(1) . 3_646 no
C124 C324 3.50(1) . 3_646 no
C222 C425 3.53(1) . 4 no
C223 C424 3.38(1) . 4 no
C223 C325 3.48(1) . 1_545 no
C223 C423 3.49(1) . 4 no
C224 C326 3.43(1) . 1_545 no
C224 C325 3.579(9) . 1_545 no
C225 C423 3.578(9) . 3_545 no
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
Au1 Au2 P2 C211 . . . . 41.4(2) no
Au1 Au2 P2 C221 . . . . 159.5(2) no
Au1 Au2 P2 C231 . . . . -77.4(2) no
Au1 Au2 C112 C111 . . . . 41.9(3) no
Au1 Au2 C112 C113 . . . . -144.8(4) no
Au1 P1 C111 C112 . . . . -16.7(3) no
Au1 P1 C111 C116 . . . . 152.3(3) no
Au1 P1 C121 C122 . . . . -47.4(6) no
Au1 P1 C121 C126 . . . . 135.7(6) no
Au1 P1 C131 C132 . . . . -67.0(6) no
Au1 P1 C131 C136 . . . . 110.7(6) no
Au1 C212 C211 P2 . . . . -13.6(6) no
Au1 C212 C211 C216 . . . . 173.5(5) no
Au1 C212 C213 F213 . . . . 6.1(9) no
Au1 C212 C213 C214 . . . . -176.5(5) no
Au2 Au1 P1 C111 . . . . 34.5(1) no
Au2 Au1 P1 C121 . . . . 148.8(2) no
Au2 Au1 P1 C131 . . . . -86.6(2) no
Au2 Au1 C212 C211 . . . . 41.3(5) no
Au2 Au1 C212 C213 . . . . -142.2(5) no
Au2 P2 C211 C212 . . . . -26.2(5) no
Au2 P2 C211 C216 . . . . 146.2(5) no
Au2 P2 C221 C222 . . . . -55.2(5) no
Au2 P2 C221 C226 . . . . 126.6(5) no
Au2 P2 C231 C232 . . . . -53.8(5) no
Au2 P2 C231 C236 . . . . 124.1(6) no
Au2 C112 C111 P1 . . . . -20.3(4) no
Au2 C112 C111 C116 . . . . 170.5(3) no
Au2 C112 C113 F113 . . . . 9.4(6) no
Au2 C112 C113 C114 . . . . -171.5(4) no
Au3 Au4 P4 C411 . . . . 44.8(2) no
Au3 Au4 P4 C421 . . . . 165.2(2) no
Au3 Au4 P4 C431 . . . . -72.3(2) no
Au3 Au4 C312 C311 . . . . 45.2(3) no
Au3 Au4 C312 C313 . . . . -145.3(4) no
Au3 P3 C311 C312 . . . . -15.4(3) no
Au3 P3 C311 C316 . . . . 155.8(3) no
Au3 P3 C321 C322 . . . . -56.0(6) no
Au3 P3 C321 C326 . . . . 123.1(6) no
Au3 P3 C331 C332 . . . . -42.2(5) no
Au3 P3 C331 C336 . . . . 140.5(4) no
Au3 C412 C411 P4 . . . . -12.8(6) no
Au3 C412 C411 C416 . . . . 169.8(5) no
Au3 C412 C413 F413 . . . . 8.7(9) no
Au3 C412 C413 C414 . . . . -171.2(5) no
Au4 Au3 P3 C311 . . . . 35.2(1) no
Au4 Au3 P3 C321 . . . . 149.6(2) no
Au4 Au3 P3 C331 . . . . -87.9(2) no
Au4 Au3 C412 C411 . . . . 43.0(5) no
Au4 Au3 C412 C413 . . . . -142.2(5) no
Au4 P4 C411 C412 . . . . -29.0(5) no
Au4 P4 C411 C416 . . . . 148.3(5) no
Au4 P4 C421 C422 . . . . 108.7(5) no
Au4 P4 C421 C426 . . . . -66.1(5) no
Au4 P4 C431 C432 . . . . -44.1(4) no
Au4 P4 C431 C436 . . . . 135.9(4) no
Au4 C312 C311 P3 . . . . -23.2(4) no
Au4 C312 C311 C316 . . . . 165.3(3) no
Au4 C312 C313 F313 . . . . 15.8(6) no
Au4 C312 C313 C314 . . . . -165.6(3) no
Br1 Au1 P1 C111 . . . . -161.1(1) no
Br1 Au1 P1 C121 . . . . -46.7(2) no
Br1 Au1 P1 C131 . . . . 77.9(2) no
Br1 Au1 C212 C211 . . . . -123.2(5) no
Br1 Au1 C212 C213 . . . . 53.2(6) no
Br2 Au2 P2 C211 . . . . -153.2(2) no
Br2 Au2 P2 C221 . . . . -35.1(2) no
Br2 Au2 P2 C231 . . . . 88.0(2) no
Br2 Au2 C112 C111 . . . . -123.4(3) no
Br2 Au2 C112 C113 . . . . 49.9(4) no
Br3 Au3 P3 C311 . . . . -154.9(1) no
Br3 Au3 P3 C321 . . . . -40.4(2) no
Br3 Au3 P3 C331 . . . . 82.0(2) no
Br3 Au3 C412 C411 . . . . -126.9(5) no
Br3 Au3 C412 C413 . . . . 47.9(5) no
Br4 Au4 P4 C411 . . . . -142.4(2) no
Br4 Au4 P4 C421 . . . . -22.0(2) no
Br4 Au4 P4 C431 . . . . 100.6(2) no
Br4 Au4 C312 C311 . . . . -127.3(3) no
Br4 Au4 C312 C313 . . . . 42.2(4) no
P1 Au1 Au2 P2 . . . . 142.28(5) no
P1 Au1 Au2 C112 . . . . -36.4(1) no
P1 C111 C112 C113 . . . . 166.0(3) no
P1 C111 C116 F116 . . . . 15.7(6) no
P1 C111 C116 C115 . . . . -166.4(4) no
P1 C121 C122 C123 . . . . -176.3(6) no
P1 C121 C126 C125 . . . . 177.1(7) no
P1 C131 C132 C133 . . . . 176.0(6) no
P1 C131 C136 C135 . . . . -176.2(5) no
P2 Au2 Au1 C212 . . . . -39.5(2) no
P2 C211 C212 C213 . . . . 169.9(5) no
P2 C211 C216 F216 . . . . 10.2(9) no
P2 C211 C216 C215 . . . . -168.8(5) no
P2 C221 C222 C223 . . . . -176.9(5) no
P2 C221 C226 C225 . . . . 178.1(5) no
P2 C231 C232 C233 . . . . 178.0(6) no
P2 C231 C236 C235 . . . . -177.1(7) no
P3 Au3 Au4 P4 . . . . 137.47(5) no
P3 Au3 Au4 C312 . . . . -38.0(1) no
P3 C311 C312 C313 . . . . 166.6(3) no
P3 C311 C316 F316 . . . . 11.5(6) no
P3 C311 C316 C315 . . . . -169.1(4) no
P3 C321 C322 C323 . . . . -179.2(6) no
P3 C321 C326 C325 . . . . 179.3(6) no
P3 C331 C332 C333 . . . . -175.6(5) no
P3 C331 C336 C335 . . . . 174.5(5) no
P4 Au4 Au3 C412 . . . . -42.1(1) no
P4 C411 C412 C413 . . . . 172.2(5) no
P4 C411 C416 F416 . . . . 6.8(9) no
P4 C411 C416 C415 . . . . -173.4(5) no
P4 C421 C422 C423 . . . . -174.1(5) no
P4 C421 C426 C425 . . . . 175.3(6) no
P4 C431 C432 C433 . . . . -178.4(4) no
P4 C431 C436 C435 . . . . 179.1(5) no
F113 C113 C112 C111 . . . . -177.0(4) no
F113 C113 C114 F114 . . . . -0.7(7) no
F113 C113 C114 C115 . . . . 179.4(4) no
F114 C114 C113 C112 . . . . -179.9(4) no
F114 C114 C115 F115 . . . . -1.8(7) no
F114 C114 C115 C116 . . . . 178.8(4) no
F115 C115 C114 C113 . . . . 178.1(5) no
F115 C115 C116 F116 . . . . -1.4(7) no
F115 C115 C116 C111 . . . . -179.4(4) no
F116 C116 C111 C112 . . . . -175.6(4) no
F116 C116 C115 C114 . . . . 178.0(4) no
F213 C213 C212 C211 . . . . -177.3(6) no
F213 C213 C214 F214 . . . . -2(1) no
F213 C213 C214 C215 . . . . -179.8(7) no
F214 C214 C213 C212 . . . . -179.5(6) no
F214 C214 C215 F215 . . . . 1(1) no
F214 C214 C215 C216 . . . . 179.7(7) no
F215 C215 C214 C213 . . . . 178.4(7) no
F215 C215 C216 F216 . . . . -0(1) no
F215 C215 C216 C211 . . . . 178.6(6) no
F216 C216 C211 C212 . . . . -177.7(6) no
F216 C216 C215 C214 . . . . -179.7(7) no
F313 C313 C312 C311 . . . . -174.6(4) no
F313 C313 C314 F314 . . . . -2.9(6) no
F313 C313 C314 C315 . . . . 178.9(4) no
F314 C314 C313 C312 . . . . 178.5(4) no
F314 C314 C315 F315 . . . . -0.9(6) no
F314 C314 C315 C316 . . . . 178.2(4) no
F315 C315 C314 C313 . . . . 177.4(4) no
F315 C315 C316 F316 . . . . 1.0(7) no
F315 C315 C316 C311 . . . . -178.4(4) no
F316 C316 C311 C312 . . . . -177.6(4) no
F316 C316 C315 C314 . . . . -178.1(4) no
F413 C413 C412 C411 . . . . -176.4(6) no
F413 C413 C414 F414 . . . . -1.3(9) no
F413 C413 C414 C415 . . . . 179.6(6) no
F414 C414 C413 C412 . . . . 178.6(6) no
F414 C414 C415 F415 . . . . -0(1) no
F414 C414 C415 C416 . . . . 179.7(6) no
F415 C415 C414 C413 . . . . 178.7(6) no
F415 C415 C416 F416 . . . . -1(1) no
F415 C415 C416 C411 . . . . 179.7(6) no
F416 C416 C411 C412 . . . . -176.0(6) no
F416 C416 C415 C414 . . . . 179.3(6) no
C111 P1 C121 C122 . . . . 67.5(6) no
C111 P1 C121 C126 . . . . -109.4(7) no
C111 P1 C131 C132 . . . . 174.4(5) no
C111 P1 C131 C136 . . . . -8.0(7) no
C111 C112 C113 C114 . . . . 2.0(7) no
C111 C116 C115 C114 . . . . 0.1(7) no
C112 Au2 Au1 C212 . . . . 141.8(2) no
C112 C111 P1 C121 . . . . -135.3(3) no
C112 C111 P1 C131 . . . . 105.6(4) no
C112 C111 C116 C115 . . . . 2.3(6) no
C112 C113 C114 C115 . . . . 0.3(8) no
C113 C112 C111 C116 . . . . -3.3(6) no
C113 C114 C115 C116 . . . . -1.4(8) no
C116 C111 P1 C121 . . . . 33.7(4) no
C116 C111 P1 C131 . . . . -85.4(4) no
C121 P1 C131 C132 . . . . 58.4(6) no
C121 P1 C131 C136 . . . . -124.0(6) no
C121 C122 C123 C124 . . . . -2(1) no
C121 C126 C125 C124 . . . . -0(1) no
C122 C121 P1 C131 . . . . -173.2(5) no
C122 C121 C126 C125 . . . . 0(1) no
C122 C123 C124 C125 . . . . 2(2) no
C123 C122 C121 C126 . . . . 1(1) no
C123 C124 C125 C126 . . . . -1(2) no
C126 C121 P1 C131 . . . . 9.8(8) no
C131 C132 C133 C134 . . . . 0(1) no
C131 C136 C135 C134 . . . . 0(1) no
C132 C131 C136 C135 . . . . 1(1) no
C132 C133 C134 C135 . . . . 2(1) no
C133 C132 C131 C136 . . . . -2(1) no
C133 C134 C135 C136 . . . . -2(1) no
C211 P2 C221 C222 . . . . 62.4(5) no
C211 P2 C221 C226 . . . . -115.7(5) no
C211 P2 C231 C232 . . . . -169.8(5) no
C211 P2 C231 C236 . . . . 8.1(6) no
C211 C212 C213 C214 . . . . 0(1) no
C211 C216 C215 C214 . . . . -1(1) no
C212 C211 P2 C221 . . . . -150.3(4) no
C212 C211 P2 C231 . . . . 91.8(5) no
C212 C211 C216 C215 . . . . 3(1) no
C212 C213 C214 C215 . . . . 3(1) no
C213 C212 C211 C216 . . . . -3.0(9) no
C213 C214 C215 C216 . . . . -2(1) no
C216 C211 P2 C221 . . . . 22.1(6) no
C216 C211 P2 C231 . . . . -95.8(6) no
C221 P2 C231 C232 . . . . 73.5(5) no
C221 P2 C231 C236 . . . . -108.6(6) no
C221 C222 C223 C224 . . . . -2(1) no
C221 C226 C225 C224 . . . . -1(1) no
C222 C221 P2 C231 . . . . -178.5(5) no
C222 C221 C226 C225 . . . . -0(1) no
C222 C223 C224 C225 . . . . 1(1) no
C223 C222 C221 C226 . . . . 1(1) no
C223 C224 C225 C226 . . . . 0(1) no
C226 C221 P2 C231 . . . . 3.3(6) no
C231 C232 C233 C234 . . . . -1(1) no
C231 C236 C235 C234 . . . . -1(2) no
C232 C231 C236 C235 . . . . 1(1) no
C232 C233 C234 C235 . . . . 0(1) no
C233 C232 C231 C236 . . . . 0(1) no
C233 C234 C235 C236 . . . . 1(2) no
C311 P3 C321 C322 . . . . 59.6(6) no
C311 P3 C321 C326 . . . . -121.4(6) no
C311 P3 C331 C332 . . . . -163.1(4) no
C311 P3 C331 C336 . . . . 19.7(6) no
C311 C312 C313 C314 . . . . 4.0(6) no
C311 C316 C315 C314 . . . . 2.5(7) no
C312 Au4 Au3 C412 . . . . 142.5(2) no
C312 C311 P3 C321 . . . . -134.0(3) no
C312 C311 P3 C331 . . . . 109.5(4) no
C312 C311 C316 C315 . . . . 1.8(7) no
C312 C313 C314 C315 . . . . 0.2(7) no
C313 C312 C311 C316 . . . . -4.9(6) no
C313 C314 C315 C316 . . . . -3.5(6) no
C316 C311 P3 C321 . . . . 37.2(4) no
C316 C311 P3 C331 . . . . -79.3(4) no
C321 P3 C331 C332 . . . . 82.2(5) no
C321 P3 C331 C336 . . . . -95.1(5) no
C321 C322 C323 C324 . . . . -1(1) no
C321 C326 C325 C324 . . . . 1(1) no
C322 C321 P3 C331 . . . . 178.2(5) no
C322 C321 C326 C325 . . . . -2(1) no
C322 C323 C324 C325 . . . . -0(1) no
C323 C322 C321 C326 . . . . 2(1) no
C323 C324 C325 C326 . . . . 0(1) no
C326 C321 P3 C331 . . . . -2.7(7) no
C331 C332 C333 C334 . . . . 1.4(9) no
C331 C336 C335 C334 . . . . 1(1) no
C332 C331 C336 C335 . . . . -2.7(9) no
C332 C333 C334 C335 . . . . -4(1) no
C333 C332 C331 C336 . . . . 1.7(9) no
C333 C334 C335 C336 . . . . 3(1) no
C411 P4 C421 C422 . . . . -133.5(5) no
C411 P4 C421 C426 . . . . 51.7(6) no
C411 P4 C431 C432 . . . . -159.2(4) no
C411 P4 C431 C436 . . . . 20.9(5) no
C411 C412 C413 C414 . . . . 4(1) no
C411 C416 C415 C414 . . . . -0(1) no
C412 C411 P4 C421 . . . . -152.1(4) no
C412 C411 P4 C431 . . . . 89.8(5) no
C412 C411 C416 C415 . . . . 4(1) no
C412 C413 C414 C415 . . . . -1(1) no
C413 C412 C411 C416 . . . . -5.3(9) no
C413 C414 C415 C416 . . . . -1(1) no
C416 C411 P4 C421 . . . . 25.2(6) no
C416 C411 P4 C431 . . . . -92.9(5) no
C421 P4 C431 C432 . . . . 81.6(5) no
C421 P4 C431 C436 . . . . -98.3(4) no
C421 C422 C423 C424 . . . . -1(1) no
C421 C426 C425 C424 . . . . -1(1) no
C422 C421 P4 C431 . . . . -15.3(6) no
C422 C421 C426 C425 . . . . 0(1) no
C422 C423 C424 C425 . . . . 1(1) no
C423 C422 C421 C426 . . . . 1(1) no
C423 C424 C425 C426 . . . . -0(1) no
C426 C421 P4 C431 . . . . 169.9(5) no
C431 C432 C433 C434 . . . . -0.8(9) no
C431 C436 C435 C434 . . . . -1(1) no
C432 C431 C436 C435 . . . . -0.8(8) no
C432 C433 C434 C435 . . . . -1(1) no
C433 C432 C431 C436 . . . . 1.5(8) no
C433 C434 C435 C436 . . . . 2(1) no
