# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       fonari.xray@phys.asm.md
_publ_contact_author_name        'Marina S. Fonari'
loop_
_publ_author_name
'Sergei M. Pluzhnik-Gladyr'
'Marina S. Fonari'
'Victor Ch. Kravtsov'
'Gerbert L. Kamalov'


data_fm_777
#TrackingRef 'fm_777_completed.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2,3-(4-Bromobenzo)-1,4,7,10,13,16-Hexaoxacycloocta-deca-2-ene
oxonium tetrachloroaurate
;
_chemical_name_common            
;
4'-Bromobenzo-18-crown-6 oxonium tetrachloroaurate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 Br O6, H3 O, Au Cl4'
_chemical_formula_sum            'C16 H26 Au Br Cl4 O7'
_chemical_formula_weight         749.04

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2656(3)
_cell_length_b                   25.3739(9)
_cell_length_c                   9.5914(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.108(2)
_cell_angle_gamma                90.00
_cell_volume                     2466.85(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3574
_cell_measurement_theta_min      3.1306
_cell_measurement_theta_max      29.1485

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    8.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11177
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4827
_reflns_number_gt                3524
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4827
_refine_ls_number_parameters     281
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.998060(19) 0.121355(10) 0.27947(3) 0.04592(10) Uani 1 1 d . . .
Cl1 Cl 0.99614(15) 0.18069(7) 0.10069(16) 0.0594(5) Uani 1 1 d . . .
Cl2 Cl 1.00751(19) 0.18906(9) 0.43592(19) 0.0830(6) Uani 1 1 d . . .
Cl3 Cl 1.0059(2) 0.06239(10) 0.4570(2) 0.0945(7) Uani 1 1 d . . .
Cl4 Cl 0.98134(16) 0.05346(8) 0.1222(2) 0.0722(5) Uani 1 1 d . . .
Br1 Br 0.61048(7) -0.12727(3) 0.49217(7) 0.0631(3) Uani 0.9304(17) 1 d P A 1
Br1A Br 0.3323(10) -0.1395(5) 0.6384(12) 0.076(4) Uani 0.0696(17) 1 d P A 2
O1 O 0.6556(3) 0.05318(17) 0.7635(4) 0.0431(11) Uani 1 1 d . . .
O2 O 0.7468(4) 0.1526(2) 0.7005(4) 0.0572(12) Uani 1 1 d . . .
O3 O 0.5866(4) 0.24038(19) 0.7215(4) 0.0615(13) Uani 1 1 d . . .
O4 O 0.3319(4) 0.2150(2) 0.7302(4) 0.0578(13) Uani 1 1 d . . .
O5 O 0.3157(3) 0.13696(18) 0.9242(4) 0.0496(12) Uani 1 1 d . . .
O6 O 0.4336(3) 0.04401(17) 0.8526(4) 0.0491(11) Uani 1 1 d . . .
C1 C 0.7787(5) 0.0601(3) 0.7100(6) 0.0498(18) Uani 1 1 d . . .
H1A H 0.7634 0.0586 0.6076 0.060 Uiso 1 1 calc R . .
H1B H 0.8400 0.0323 0.7452 0.060 Uiso 1 1 calc R . .
C2 C 0.8338(5) 0.1120(3) 0.7582(7) 0.0551(19) Uani 1 1 d . . .
H2A H 0.8462 0.1137 0.8605 0.066 Uiso 1 1 calc R . .
H2B H 0.9190 0.1168 0.7285 0.066 Uiso 1 1 calc R . .
C3 C 0.7998(6) 0.2042(3) 0.7296(8) 0.068(2) Uani 1 1 d . . .
H3A H 0.8831 0.2076 0.6946 0.082 Uiso 1 1 calc R . .
H3B H 0.8154 0.2105 0.8306 0.082 Uiso 1 1 calc R . .
C4 C 0.7040(6) 0.2426(3) 0.6589(8) 0.079(3) Uani 1 1 d . . .
H4A H 0.7412 0.2778 0.6690 0.095 Uiso 1 1 calc R . .
H4B H 0.6834 0.2345 0.5590 0.095 Uiso 1 1 calc R . .
C5 C 0.4844(6) 0.2704(3) 0.6421(7) 0.069(2) Uani 1 1 d . . .
H5A H 0.4630 0.2562 0.5474 0.082 Uiso 1 1 calc R . .
H5B H 0.5128 0.3067 0.6353 0.082 Uiso 1 1 calc R . .
C6 C 0.3660(6) 0.2682(3) 0.7148(7) 0.067(2) Uani 1 1 d . . .
H6A H 0.3855 0.2848 0.8068 0.081 Uiso 1 1 calc R . .
H6B H 0.2930 0.2868 0.6595 0.081 Uiso 1 1 calc R . .
C7 C 0.2165(6) 0.2087(3) 0.7920(7) 0.063(2) Uani 1 1 d . . .
H7A H 0.1398 0.2203 0.7267 0.076 Uiso 1 1 calc R . .
H7B H 0.2227 0.2297 0.8772 0.076 Uiso 1 1 calc R . .
C8 C 0.2033(5) 0.1522(3) 0.8261(7) 0.062(2) Uani 1 1 d . . .
H8A H 0.1237 0.1466 0.8666 0.075 Uiso 1 1 calc R . .
H8B H 0.1976 0.1312 0.7409 0.075 Uiso 1 1 calc R . .
C9 C 0.3045(5) 0.0881(3) 0.9967(7) 0.061(2) Uani 1 1 d . . .
H9A H 0.2218 0.0878 1.0336 0.073 Uiso 1 1 calc R . .
H9B H 0.3756 0.0857 1.0761 0.073 Uiso 1 1 calc R . .
C10 C 0.3094(5) 0.0415(3) 0.9046(7) 0.059(2) Uani 1 1 d . . .
H10A H 0.3038 0.0093 0.9578 0.071 Uiso 1 1 calc R . .
H10B H 0.2366 0.0422 0.8266 0.071 Uiso 1 1 calc R . .
C11 C 0.4647(5) 0.0035(3) 0.7716(6) 0.0432(16) Uani 1 1 d . A .
C12 C 0.5857(5) 0.0088(3) 0.7212(6) 0.0383(15) Uani 1 1 d . . .
C13 C 0.6278(5) -0.0306(3) 0.6406(6) 0.0445(16) Uani 1 1 d . A .
H13 H 0.7089 -0.0278 0.6096 0.053 Uiso 1 1 calc R . .
C14 C 0.5489(6) -0.0746(3) 0.6057(6) 0.0496(17) Uani 1 1 d . . .
H14 H 0.5786 -0.1012 0.5519 0.059 Uiso 0.0696(17) 1 calc PR A 2
C15 C 0.4284(6) -0.0797(3) 0.6486(6) 0.0552(18) Uani 1 1 d . A 2
H15 H 0.3752 -0.1089 0.6226 0.066 Uiso 0.9304(17) 1 calc PR A 1
C16 C 0.3877(6) -0.0400(3) 0.7323(6) 0.0537(18) Uani 1 1 d . . .
H16 H 0.3062 -0.0430 0.7624 0.064 Uiso 1 1 calc R A 2
O7 O 0.5442(3) 0.1484(2) 0.8466(4) 0.0496(11) Uani 1 1 d D . .
H73 H 0.589(4) 0.1240(14) 0.808(6) 0.074 Uiso 1 1 d D . .
H71 H 0.531(5) 0.1761(14) 0.790(5) 0.074 Uiso 1 1 d D . .
H72 H 0.469(3) 0.1355(17) 0.864(6) 0.074 Uiso 1 1 d D . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl3 2.258(2) . ?
Au1 Cl2 2.273(2) . ?
Au1 Cl4 2.2786(19) . ?
Au1 Cl1 2.2797(17) . ?
Br1 C14 1.894(6) . ?
Br1A C15 1.803(12) . ?
O1 C12 1.361(7) . ?
O1 C1 1.448(5) . ?
O2 C2 1.417(7) . ?
O2 C3 1.430(8) . ?
O3 C5 1.417(7) . ?
O3 C4 1.430(6) . ?
O4 C6 1.408(8) . ?
O4 C7 1.416(6) . ?
O5 C8 1.422(7) . ?
O5 C9 1.435(8) . ?
O6 C11 1.357(7) . ?
O6 C10 1.442(5) . ?
C1 C2 1.479(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.471(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.495(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.480(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.483(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.377(8) . ?
C11 C12 1.408(7) . ?
C12 C13 1.375(8) . ?
C13 C14 1.389(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O7 H73 0.888(18) . ?
O7 H71 0.885(18) . ?
O7 H72 0.876(18) . ?

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
_geom_angle_publ_flag
Cl3 Au1 Cl2 90.59(9) . . ?
Cl3 Au1 Cl4 89.33(9) . . ?
Cl2 Au1 Cl4 178.14(6) . . ?
Cl3 Au1 Cl1 178.47(6) . . ?
Cl2 Au1 Cl1 89.53(7) . . ?
Cl4 Au1 Cl1 90.60(7) . . ?
C12 O1 C1 116.3(4) . . ?
C2 O2 C3 113.1(5) . . ?
C5 O3 C4 110.7(5) . . ?
C6 O4 C7 113.0(5) . . ?
C8 O5 C9 115.9(5) . . ?
C11 O6 C10 117.8(5) . . ?
O1 C1 C2 108.0(5) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O2 C2 C1 109.8(5) . . ?
O2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 C4 108.1(6) . . ?
O2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
O3 C4 C3 109.1(6) . . ?
O3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O3 C5 C6 108.4(5) . . ?
O3 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
O3 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
O4 C6 C5 108.7(6) . . ?
O4 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O4 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 C8 108.2(5) . . ?
O4 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O5 C8 C7 108.5(5) . . ?
O5 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O5 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O5 C9 C10 112.8(5) . . ?
O5 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
O5 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O6 C10 C9 106.6(5) . . ?
O6 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
O6 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
O6 C11 C16 126.0(5) . . ?
O6 C11 C12 115.1(5) . . ?
C16 C11 C12 118.9(6) . . ?
O1 C12 C13 124.9(5) . . ?
O1 C12 C11 115.4(5) . . ?
C13 C12 C11 119.7(6) . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 Br1 120.3(5) . . ?
C13 C14 Br1 118.1(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
Br1 C14 H14 1.7 . . ?
C14 C15 C16 118.2(6) . . ?
C14 C15 Br1A 125.1(7) . . ?
C16 C15 Br1A 115.3(6) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
Br1A C15 H15 12.4 . . ?
C11 C16 C15 121.7(6) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
H73 O7 H71 110(3) . . ?
H73 O7 H72 110(3) . . ?
H71 O7 H72 111(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 -62.7(6) . . . . ?
C1 C2 O2 C3 -173.5(5) . . . . ?
C2 O2 C3 C4 177.3(5) . . . . ?
O2 C3 C4 O3 65.2(7) . . . . ?
C3 C4 O3 C5 -170.6(6) . . . . ?
C4 O3 C5 C6 -178.1(6) . . . . ?
O3 C5 C6 O4 -56.4(7) . . . . ?
C5 C6 O4 C7 -177.1(5) . . . . ?
C6 O4 C7 C8 -170.2(5) . . . . ?
O4 C7 C8 O5 61.0(6) . . . . ?
C7 C8 O5 C9 164.4(5) . . . . ?
C8 O5 C9 C10 72.8(6) . . . . ?
O5 C9 C10 O6 58.6(7) . . . . ?
C9 C10 O6 C11 176.3(5) . . . . ?
C10 O6 C11 C12 178.5(5) . . . . ?
O6 C11 C12 O1 1.4(8) . . . . ?
C11 C12 O1 C1 -178.5(5) . . . . ?
C12 O1 C1 C2 175.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H72 O5 0.876(18) 1.76(2) 2.587(5) 156(5) .
O7 H71 O3 0.885(18) 1.88(3) 2.691(7) 152(5) .
O7 H73 O1 0.888(18) 1.99(2) 2.840(6) 160(4) .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.119
_database_code_depnum_ccdc_archive 'CCDC 915387'

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       fonari.xray@phys.asm.md
_publ_contact_author_name        'Marina S. Fonari'
loop_
_publ_author_name
'Sergei M. Pluzhnik-Gladyr'
'Marina S. Fonari'
'Victor Ch. Kravtsov'
'Gerbert L. Kamalov'

# Attachment 'v_1297_completed.cif'


data_v_1297
#TrackingRef 'v_1297_completed.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2,3-(4-Chlorobenzo)-1,4,7,10,13,16-Hexaoxacycloocta-deca-2-ene,
2,3-Benzo-1,4,7,10,13,16-Hexaoxacycloocta-deca-2-ene,oxonium
tetrachloroaurate
;
_chemical_name_common            
;
2,3-(4-Chlorobenzo)-18-crown-6, 2,3-Benzo-18-crown-6,oxonium
tetrachloroaurate
;
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.42(C16 H23 Cl O6),0.58(C16 H24 O6), Au Cl4,H3 O'
_chemical_formula_sum            'C16 H26.58 Au Cl4.42 O7'
_chemical_formula_weight         684.47

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.4261(8)
_cell_length_b                   20.8400(9)
_cell_length_c                   24.3248(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4778.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2287
_cell_measurement_theta_min      2.8976
_cell_measurement_theta_max      29.1071

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2661.2
_exptl_absorpt_coefficient_mu    6.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11074
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4666
_reflns_number_gt                2729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0338P)²+3.4916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4666
_refine_ls_number_parameters     251
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.67138(5) 0.26332(2) 0.377759(16) 0.05361(19) Uani 1 1 d . . .
Cl1 Cl 0.5171(4) 0.25764(18) 0.30659(14) 0.0901(11) Uani 1 1 d . . .
Cl2 Cl 0.4923(4) 0.25076(18) 0.43775(15) 0.1025(14) Uani 1 1 d . . .
Cl3 Cl 0.8531(4) 0.2775(2) 0.31809(15) 0.1043(14) Uani 1 1 d . . .
Cl4 Cl 0.8253(4) 0.26938(16) 0.44944(14) 0.0846(11) Uani 1 1 d . . .
O1 O 0.228(6) 0.4265(16) 0.4504(13) 0.079(3) Uani 0.416(10) 1 d PD A 1
O2 O 0.161(10) 0.397(4) 0.3431(16) 0.083(3) Uani 0.416(10) 1 d PD A 1
O3 O 0.214(10) 0.486(5) 0.2600(12) 0.105(4) Uani 0.416(10) 1 d PD A 1
O4 O 0.262(7) 0.605(4) 0.3005(18) 0.114(7) Uani 0.416(10) 1 d PD A 1
O5 O 0.452(6) 0.6048(19) 0.3838(17) 0.111(8) Uani 0.416(10) 1 d PD A 1
O6 O 0.361(4) 0.5338(14) 0.4696(12) 0.106(5) Uani 0.416(10) 1 d PD A 1
C1 C 0.157(9) 0.368(2) 0.4363(19) 0.084(5) Uani 0.416(10) 1 d PD A 1
H1A H 0.0555 0.3740 0.4373 0.100 Uiso 0.416(10) 1 calc PR A 1
H1B H 0.1822 0.3345 0.4624 0.100 Uiso 0.416(10) 1 calc PR A 1
C2 C 0.202(12) 0.349(3) 0.381(2) 0.098(6) Uani 0.416(10) 1 d PD A 1
H2A H 0.3043 0.3437 0.3797 0.118 Uiso 0.416(10) 1 calc PR A 1
H2B H 0.1586 0.3085 0.3708 0.118 Uiso 0.416(10) 1 calc PR A 1
C3 C 0.190(13) 0.380(5) 0.288(2) 0.092(5) Uani 0.416(10) 1 d PD A 1
H3A H 0.1455 0.3386 0.2801 0.111 Uiso 0.416(10) 1 calc PR A 1
H3B H 0.2912 0.3751 0.2831 0.111 Uiso 0.416(10) 1 calc PR A 1
C4 C 0.134(13) 0.429(6) 0.2511(14) 0.107(6) Uani 0.416(10) 1 d PD A 1
H4A H 0.1437 0.4152 0.2132 0.128 Uiso 0.416(10) 1 calc PR A 1
H4B H 0.0345 0.4367 0.2585 0.128 Uiso 0.416(10) 1 calc PR A 1
C5 C 0.156(10) 0.540(6) 0.2340(16) 0.105(7) Uani 0.416(10) 1 d PD A 1
H5A H 0.0592 0.5456 0.2463 0.126 Uiso 0.416(10) 1 calc PR A 1
H5B H 0.1541 0.5323 0.1946 0.126 Uiso 0.416(10) 1 calc PR A 1
C6 C 0.239(9) 0.598(5) 0.2456(19) 0.134(11) Uani 0.416(10) 1 d PD A 1
H6A H 0.3290 0.5959 0.2266 0.161 Uiso 0.416(10) 1 calc PR A 1
H6B H 0.1877 0.6352 0.2317 0.161 Uiso 0.416(10) 1 calc PR A 1
C7 C 0.339(8) 0.662(4) 0.316(2) 0.106(12) Uani 0.416(10) 1 d PD A 1
H7A H 0.2824 0.6998 0.3089 0.127 Uiso 0.416(10) 1 calc PR A 1
H7B H 0.4254 0.6650 0.2943 0.127 Uiso 0.416(10) 1 calc PR A 1
C8 C 0.375(8) 0.659(3) 0.374(2) 0.137(14) Uani 0.416(10) 1 d PD A 1
H8A H 0.4309 0.6965 0.3843 0.165 Uiso 0.416(10) 1 calc PR A 1
H8B H 0.2896 0.6589 0.3961 0.165 Uiso 0.416(10) 1 calc PR A 1
C9 C 0.523(6) 0.601(2) 0.437(2) 0.131(11) Uani 0.416(10) 1 d PD A 1
H9A H 0.5912 0.5663 0.4354 0.157 Uiso 0.416(10) 1 calc PR A 1
H9B H 0.5764 0.6407 0.4420 0.157 Uiso 0.416(10) 1 calc PR A 1
C10 C 0.433(6) 0.592(2) 0.4835(18) 0.134(11) Uani 0.416(10) 1 d PD A 1
H10A H 0.4882 0.5871 0.5170 0.161 Uiso 0.416(10) 1 calc PR A 1
H10B H 0.3672 0.6273 0.4879 0.161 Uiso 0.416(10) 1 calc PR A 1
C11 C 0.2597(18) 0.5169(6) 0.5030(4) 0.101(6) Uani 0.416(10) 1 d PGD A 1
C12 C 0.198(2) 0.4569(7) 0.4954(5) 0.090(5) Uani 0.416(10) 1 d PGD A 1
C13 C 0.112(2) 0.4308(6) 0.5361(5) 0.112(6) Uani 0.416(10) 1 d PGD A 1
H13 H 0.0711 0.3907 0.5311 0.134 Uiso 0.416(10) 1 calc PR A 1
C14 C 0.0879(9) 0.4648(3) 0.5844(3) 0.139(7) Uani 0.416(10) 1 d PGD A 1
C15 C 0.149(2) 0.5247(6) 0.5920(5) 0.151(9) Uani 0.416(10) 1 d PGD A 1
H15 H 0.1331 0.5474 0.6243 0.181 Uiso 0.416(10) 1 calc PR A 1
C16 C 0.235(3) 0.5508(7) 0.5512(6) 0.133(7) Uani 0.416(10) 1 d PGD A 1
H16 H 0.2764 0.5909 0.5563 0.159 Uiso 0.416(10) 1 calc PR A 1
Cl5 Cl -0.0118(9) 0.4327(4) 0.6338(3) 0.083(4) Uani 0.416(10) 1 d PG A 1
O7 O 0.299(5) 0.4948(18) 0.3594(6) 0.092(5) Uani 0.416(10) 1 d PGD A 1
H71 H 0.2522 0.5076 0.3289 0.138 Uiso 0.416(10) 1 d PGD A 1
H72 H 0.2302 0.4668 0.3683 0.138 Uiso 0.416(10) 1 d PGD A 1
H73 H 0.2381 0.5262 0.3691 0.138 Uiso 0.416(10) 1 d PGD A 1
O1A O 0.226(4) 0.4285(11) 0.4493(8) 0.079(3) Uani 0.584(10) 1 d PGD A 2
O2A O 0.160(7) 0.393(3) 0.3426(9) 0.083(3) Uani 0.584(10) 1 d PGD A 2
O3A O 0.198(7) 0.481(4) 0.2578(4) 0.105(4) Uani 0.584(10) 1 d PGD A 2
O4A O 0.231(5) 0.603(3) 0.2949(10) 0.114(7) Uani 0.584(10) 1 d PGDU A 2
O5A O 0.422(4) 0.6102(11) 0.3774(8) 0.111(8) Uani 0.584(10) 1 d PGD A 2
O6A O 0.338(2) 0.5394(7) 0.4661(5) 0.106(5) Uani 0.584(10) 1 d PGDU A 2
C1A C 0.164(6) 0.3673(15) 0.4361(12) 0.084(5) Uani 0.584(10) 1 d PGD A 2
H1A1 H 0.0613 0.3703 0.4373 0.100 Uiso 0.584(10) 1 calc PR A 2
H1A2 H 0.1938 0.3354 0.4628 0.100 Uiso 0.584(10) 1 calc PR A 2
C2A C 0.210(8) 0.3483(19) 0.3809(15) 0.098(6) Uani 0.584(10) 1 d PGD A 2
H2A1 H 0.3132 0.3464 0.3795 0.118 Uiso 0.584(10) 1 calc PR A 2
H2A2 H 0.1734 0.3061 0.3720 0.118 Uiso 0.584(10) 1 calc PR A 2
C3A C 0.189(9) 0.375(3) 0.2880(12) 0.092(5) Uani 0.584(10) 1 d PGD A 2
H3A1 H 0.1501 0.3331 0.2809 0.111 Uiso 0.584(10) 1 calc PR A 2
H3A2 H 0.2910 0.3734 0.2822 0.111 Uiso 0.584(10) 1 calc PR A 2
C4A C 0.126(8) 0.422(4) 0.2502(6) 0.107(6) Uani 0.584(10) 1 d PGD A 2
H4A1 H 0.1358 0.4079 0.2125 0.128 Uiso 0.584(10) 1 calc PR A 2
H4A2 H 0.0257 0.4274 0.2582 0.128 Uiso 0.584(10) 1 calc PR A 2
C5A C 0.132(7) 0.532(4) 0.2309(6) 0.105(7) Uani 0.584(10) 1 d PGD A 2
H5A1 H 0.0349 0.5363 0.2441 0.126 Uiso 0.584(10) 1 calc PR A 2
H5A2 H 0.1281 0.5234 0.1917 0.126 Uiso 0.584(10) 1 calc PR A 2
C6A C 0.208(5) 0.593(4) 0.2403(9) 0.134(11) Uani 0.584(10) 1 d PGDU A 2
H6A1 H 0.2982 0.5919 0.2211 0.161 Uiso 0.584(10) 1 calc PR A 2
H6A2 H 0.1530 0.6284 0.2256 0.161 Uiso 0.584(10) 1 calc PR A 2
C7A C 0.302(5) 0.662(2) 0.3090(13) 0.106(12) Uani 0.584(10) 1 d PGD A 2
H7A1 H 0.2400 0.6980 0.3009 0.127 Uiso 0.584(10) 1 calc PR A 2
H7A2 H 0.3874 0.6665 0.2873 0.127 Uiso 0.584(10) 1 calc PR A 2
C8A C 0.338(4) 0.6619(15) 0.3674(12) 0.137(14) Uani 0.584(10) 1 d PGD A 2
H8A1 H 0.3874 0.7011 0.3769 0.165 Uiso 0.584(10) 1 calc PR A 2
H8A2 H 0.2520 0.6595 0.3894 0.165 Uiso 0.584(10) 1 calc PR A 2
C9A C 0.494(3) 0.6098(11) 0.4304(8) 0.131(11) Uani 0.584(10) 1 d PGD A 2
H9A1 H 0.5660 0.5766 0.4298 0.157 Uiso 0.584(10) 1 calc PR A 2
H9A2 H 0.5423 0.6506 0.4350 0.157 Uiso 0.584(10) 1 calc PR A 2
C10A C 0.405(3) 0.5995(10) 0.4771(7) 0.134(11) Uani 0.584(10) 1 d PGD A 2
H10C H 0.4600 0.5976 0.5107 0.161 Uiso 0.584(10) 1 calc PR A 2
H10D H 0.3347 0.6334 0.4805 0.161 Uiso 0.584(10) 1 calc PR A 2
C11A C 0.2635(17) 0.5124(6) 0.5080(5) 0.101(6) Uani 0.584(10) 1 d PGDU A 2
C12A C 0.200(2) 0.4535(7) 0.4974(5) 0.090(5) Uani 0.584(10) 1 d PGDU A 2
C13A C 0.109(2) 0.4263(8) 0.5359(6) 0.112(6) Uani 0.584(10) 1 d PGDU A 2
H13A H 0.0668 0.3868 0.5288 0.134 Uiso 0.584(10) 1 calc PR A 2
C14A C 0.0819(16) 0.4580(8) 0.5850(5) 0.139(7) Uani 0.584(10) 1 d PGDU A 2
H14A H 0.0212 0.4398 0.6108 0.167 Uiso 0.584(10) 1 calc PR A 2
C15A C 0.145(2) 0.5169(9) 0.5957(5) 0.151(9) Uani 0.584(10) 1 d PGDU A 2
H15A H 0.1271 0.5381 0.6285 0.181 Uiso 0.584(10) 1 calc PR A 2
C16A C 0.236(3) 0.5441(8) 0.5571(6) 0.133(7) Uani 0.584(10) 1 d PGDU A 2
H16A H 0.2786 0.5835 0.5643 0.159 Uiso 0.584(10) 1 calc PR A 2
O7A O 0.329(3) 0.5017(13) 0.3643(6) 0.092(5) Uani 0.584(10) 1 d PGD A 2
H71* H 0.2856 0.5165 0.3339 0.138 Uiso 0.584(10) 1 d PGD A 2
H72* H 0.2578 0.4743 0.3716 0.138 Uiso 0.584(10) 1 d PGD A 2
H73* H 0.2700 0.5335 0.3744 0.138 Uiso 0.584(10) 1 d PGD A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl2 2.247(4) . ?
Au1 Cl1 2.264(3) . ?
Au1 Cl3 2.265(4) . ?
Au1 Cl4 2.271(3) . ?
O1 C12 1.296(15) . ?
O1 C1 1.435(18) . ?
O2 C2 1.406(18) . ?
O2 C3 1.406(19) . ?
O3 C5 1.393(19) . ?
O3 C4 1.424(19) . ?
O4 C6 1.36(2) . ?
O4 C7 1.44(2) . ?
O5 C8 1.36(2) . ?
O5 C9 1.46(2) . ?
O6 C11 1.306(18) . ?
O6 C10 1.428(19) . ?
C1 C2 1.469(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.469(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.47(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.46(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.43(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 Cl5 1.6653 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O7 H71 0.9007 . ?
O7 H72 0.8987 . ?
O7 H73 0.9000 . ?
O7 H71* 0.7770 . ?
O7 H72* 0.6489 . ?
O7 H73* 0.9253 . ?
O1A C12A 1.304(11) . ?
O1A C1A 1.4378 . ?
O2A C2A 1.4053 . ?
O2A C3A 1.4073 . ?
O3A C5A 1.3943 . ?
O3A C4A 1.4213 . ?
O4A C6A 1.3602 . ?
O4A C7A 1.4410 . ?
O5A C8A 1.3599 . ?
O5A C9A 1.4577 . ?
O6A C11A 1.359(13) . ?
O6A C10A 1.4263 . ?
C1A C2A 1.4687 . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.4689 . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.4757 . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.4591 . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.4308 . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9300 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9300 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
O7A H71 1.1312 . ?
O7A H72 1.1860 . ?
O7A H73 1.0047 . ?
O7A H71* 0.9006 . ?
O7A H72* 0.8987 . ?
O7A H73* 0.8999 . ?

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
_geom_angle_publ_flag
Cl2 Au1 Cl1 90.45(16) . . ?
Cl2 Au1 Cl3 179.00(16) . . ?
Cl1 Au1 Cl3 90.16(14) . . ?
Cl2 Au1 Cl4 89.29(15) . . ?
Cl1 Au1 Cl4 179.65(14) . . ?
Cl3 Au1 Cl4 90.09(15) . . ?
C12 O1 C1 121.1(18) . . ?
C2 O2 C3 112.5(18) . . ?
C5 O3 C4 113(2) . . ?
C6 O4 C7 115(2) . . ?
C8 O5 C9 116(2) . . ?
C11 O6 C10 115(2) . . ?
O1 C1 C2 108(2) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O2 C2 C1 109(2) . . ?
O2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 C4 110(2) . . ?
O2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O3 C4 C3 108(2) . . ?
O3 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
O3 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O3 C5 C6 112(2) . . ?
O3 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
O3 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
O4 C6 C5 111(3) . . ?
O4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
O4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O4 C7 C8 110(2) . . ?
O4 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
O4 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O5 C8 C7 109(3) . . ?
O5 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O5 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 O5 116(3) . . ?
C10 C9 H9A 108.4 . . ?
O5 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
O5 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
O6 C10 C9 102(2) . . ?
O6 C10 H10A 111.4 . . ?
C9 C10 H10A 111.4 . . ?
O6 C10 H10B 111.4 . . ?
C9 C10 H10B 111.4 . . ?
H10A C10 H10B 109.2 . . ?
O6 C11 C12 117.9(13) . . ?
O6 C11 C16 120.6(13) . . ?
C12 C11 C16 120.0 . . ?
O1 C12 C13 122.6(11) . . ?
O1 C12 C11 117.4(11) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 Cl5 120.0 . . ?
C15 C14 Cl5 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
H71* O7 H72* 130.9 . . ?
H71* O7 H73* 76.4 . . ?
H72* O7 H73* 102.6 . . ?
C12A O1A C1A 118.5(6) . . ?
C2A O2A C3A 112.4 . . ?
C5A O3A C4A 112.41(6) . . ?
C6A O4A C7A 115.8 . . ?
C8A O5A C9A 115.8 . . ?
C11A O6A C10A 116.8(5) . . ?
O1A C1A C2A 108.7 . . ?
O1A C1A H1A1 109.9 . . ?
C2A C1A H1A1 109.9 . . ?
O1A C1A H1A2 109.9 . . ?
C2A C1A H1A2 109.9 . . ?
H1A1 C1A H1A2 108.3 . . ?
O2A C2A C1A 109.1 . . ?
O2A C2A H2A1 109.9 . . ?
C1A C2A H2A1 109.9 . . ?
O2A C2A H2A2 109.9 . . ?
C1A C2A H2A2 109.9 . . ?
H2A1 C2A H2A2 108.3 . . ?
O2A C3A C4A 109.4 . . ?
O2A C3A H3A1 109.8 . . ?
C4A C3A H3A1 109.8 . . ?
O2A C3A H3A2 109.8 . . ?
C4A C3A H3A2 109.8 . . ?
H3A1 C3A H3A2 108.2 . . ?
O3A C4A C3A 107.6 . . ?
O3A C4A H4A1 110.2 . . ?
C3A C4A H4A1 110.2 . . ?
O3A C4A H4A2 110.2 . . ?
C3A C4A H4A2 110.2 . . ?
H4A1 C4A H4A2 108.5 . . ?
O3A C5A C6A 111.0 . . ?
O3A C5A H5A1 109.4 . . ?
C6A C5A H5A1 109.4 . . ?
O3A C5A H5A2 109.4 . . ?
C6A C5A H5A2 109.4 . . ?
H5A1 C5A H5A2 108.0 . . ?
O4A C6A C5A 111.1 . . ?
O4A C6A H6A1 109.4 . . ?
C5A C6A H6A1 109.4 . . ?
O4A C6A H6A2 109.4 . . ?
C5A C6A H6A2 109.4 . . ?
H6A1 C6A H6A2 108.0 . . ?
O4A C7A C8A 109.8 . . ?
O4A C7A H7A1 109.7 . . ?
C8A C7A H7A1 109.7 . . ?
O4A C7A H7A2 109.7 . . ?
C8A C7A H7A2 109.7 . . ?
H7A1 C7A H7A2 108.2 . . ?
O5A C8A C7A 108.1 . . ?
O5A C8A H8A1 110.1 . . ?
C7A C8A H8A1 110.1 . . ?
O5A C8A H8A2 110.1 . . ?
C7A C8A H8A2 110.1 . . ?
H8A1 C8A H8A2 108.4 . . ?
C10A C9A O5A 115.2 . . ?
C10A C9A H9A1 108.5 . . ?
O5A C9A H9A1 108.5 . . ?
C10A C9A H9A2 108.5 . . ?
O5A C9A H9A2 108.5 . . ?
H9A1 C9A H9A2 107.5 . . ?
O6A C10A C9A 104.1 . . ?
O6A C10A H10C 110.9 . . ?
C9A C10A H10C 110.9 . . ?
O6A C10A H10D 110.9 . . ?
C9A C10A H10D 110.9 . . ?
H10C C10A H10D 109.0 . . ?
O6A C11A C12A 116.6(7) . . ?
O6A C11A C16A 122.9(7) . . ?
C12A C11A C16A 120.0 . . ?
O1A C12A C13A 123.8(7) . . ?
O1A C12A C11A 116.1(7) . . ?
C13A C12A C11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
H71* O7A H72* 92.3 . . ?
H71* O7A H73* 72.0 . . ?
H72* O7A H73* 87.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 -62(4) . . . . ?
C1 C2 O2 C3 -175(3) . . . . ?
C2 O2 C3 C4 176(3) . . . . ?
O2 C3 C4 O3 66(4) . . . . ?
C3 C4 O3 C5 -170(3) . . . . ?
C4 O3 C5 C6 178(3) . . . . ?
O3 C5 C6 O4 -50(5) . . . . ?
C5 C6 O4 C7 -179(3) . . . . ?
C6 O4 C7 C8 -171(4) . . . . ?
O4 C7 C8 O5 57(4) . . . . ?
C7 C8 O5 C9 167(3) . . . . ?
C8 O5 C9 C10 72(4) . . . . ?
O5 C9 C10 O6 57(4) . . . . ?
C9 C10 O6 C11 -173(3) . . . . ?
C10 O6 C11 C12 -172(4) . . . . ?
O6 C11 C12 O1 -12(5) . . . . ?
C11 C12 O1 C1 -173(3) . . . . ?
C12 O1 C1 C2 174(4) . . . . ?
O1A C1A C2A O2A -62.4 . . . . ?
C1A C2A O2A C3A -174.4 . . . . ?
C2A O2A C3A C4A 176.2 . . . . ?
O2A C3A C4A O3A 66.2 . . . . ?
C3A C4A O3A C5A -170.0 . . . . ?
C4A O3A C5A C6A 179.1 . . . . ?
O3A C5A C6A O4A -51.1 . . . . ?
C5A C6A O4A C7A -178.1 . . . . ?
C6A O4A C7A C8A -172.0 . . . . ?
O4A C7A C8A O5A 58.1 . . . . ?
C7A C8A O5A C9A 166.8 . . . . ?
C8A O5A C9A C10A 70.9 . . . . ?
O5A C9A C10A O6A 57.6 . . . . ?
C9A C10A O6A C11A 169.8(17) . . . . ?
C10A O6A C11A C12A -179.3(19) . . . . ?
O6A C11A C12A O1A 4(4) . . . . ?
C11A C12A O1A C1A 179.5(18) . . . . ?
C12A O1A C1A C2A -179(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.137


_database_code_depnum_ccdc_archive 'CCDC 915388'

data_2290

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H23 Br O6,Au Br4, H3 O'
_chemical_formula_sum            'C16 H26 Au Br5 O7'
_chemical_formula_weight         926.88

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3648(4)
_cell_length_b                   25.8306(8)
_cell_length_c                   9.8815(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.034(4)
_cell_angle_gamma                90.00
_cell_volume                     2605.10(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2621
_cell_measurement_theta_min      3.0595
_cell_measurement_theta_max      28.3827

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    13.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1755
_exptl_absorpt_correction_T_max  0.6173
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8868
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.75
_reflns_number_total             4907
_reflns_number_gt                3335
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4907
_refine_ls_number_parameters     281
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.99666(3) 0.122461(12) 0.26905(4) 0.04161(15) Uani 1 1 d . . .
Br2 Br 0.99205(11) 0.18407(4) 0.08404(10) 0.0588(3) Uani 1 1 d . . .
Br3 Br 1.00464(14) 0.19297(4) 0.42986(11) 0.0819(4) Uani 1 1 d . . .
Br4 Br 1.00766(13) 0.06107(4) 0.45383(13) 0.0813(4) Uani 1 1 d . . .
Br5 Br 0.97976(12) 0.05145(4) 0.10708(12) 0.0681(3) Uani 1 1 d . . .
Br1 Br 0.61006(15) -0.12687(4) 0.50532(14) 0.0748(5) Uani 0.875(3) 1 d P A 1
Br1A Br 0.3369(11) -0.1390(3) 0.6585(11) 0.080(4) Uani 0.125(3) 1 d P A 2
O1 O 0.6535(6) 0.0535(2) 0.7549(6) 0.0521(17) Uani 1 1 d . . .
O2 O 0.7359(6) 0.1515(3) 0.6916(7) 0.0616(19) Uani 1 1 d . . .
O3 O 0.5763(8) 0.2379(3) 0.7105(8) 0.076(2) Uani 1 1 d . . .
O4 O 0.3305(7) 0.2111(3) 0.7279(7) 0.068(2) Uani 1 1 d . . .
O5 O 0.3200(7) 0.1348(3) 0.9188(8) 0.067(2) Uani 1 1 d . . .
O6 O 0.4369(6) 0.0445(2) 0.8483(7) 0.064(2) Uani 1 1 d . . .
C1 C 0.7714(8) 0.0610(3) 0.7009(10) 0.051(3) Uani 1 1 d . . .
H1A H 0.7528 0.0596 0.6013 0.061 Uiso 1 1 calc R . .
H1B H 0.8338 0.0339 0.7337 0.061 Uiso 1 1 calc R . .
C2 C 0.8269(9) 0.1124(3) 0.7471(10) 0.054(3) Uani 1 1 d . . .
H2A H 0.8428 0.1141 0.8466 0.065 Uiso 1 1 calc R . .
H2B H 0.9096 0.1176 0.7157 0.065 Uiso 1 1 calc R . .
C3 C 0.7880(10) 0.2015(4) 0.7181(11) 0.064(3) Uani 1 1 d . . .
H3A H 0.8700 0.2046 0.6841 0.077 Uiso 1 1 calc R . .
H3B H 0.8049 0.2080 0.8163 0.077 Uiso 1 1 calc R . .
C4 C 0.6912(11) 0.2398(4) 0.6476(12) 0.080(4) Uani 1 1 d . . .
H4A H 0.7286 0.2743 0.6563 0.096 Uiso 1 1 calc R . .
H4B H 0.6684 0.2315 0.5507 0.096 Uiso 1 1 calc R . .
C5 C 0.4735(12) 0.2665(4) 0.6379(12) 0.088(4) Uani 1 1 d . . .
H5A H 0.4496 0.2528 0.5455 0.106 Uiso 1 1 calc R . .
H5B H 0.5002 0.3023 0.6312 0.106 Uiso 1 1 calc R . .
C6 C 0.3574(13) 0.2638(4) 0.7107(13) 0.093(4) Uani 1 1 d . . .
H6A H 0.3774 0.2808 0.7993 0.112 Uiso 1 1 calc R . .
H6B H 0.2822 0.2807 0.6565 0.112 Uiso 1 1 calc R . .
C7 C 0.2154(11) 0.2043(5) 0.7876(11) 0.079(4) Uani 1 1 d . . .
H7A H 0.1383 0.2149 0.7231 0.095 Uiso 1 1 calc R . .
H7B H 0.2211 0.2253 0.8699 0.095 Uiso 1 1 calc R . .
C8 C 0.2064(9) 0.1484(5) 0.8224(11) 0.073(3) Uani 1 1 d . . .
H8A H 0.1283 0.1422 0.8616 0.088 Uiso 1 1 calc R . .
H8B H 0.2013 0.1275 0.7400 0.088 Uiso 1 1 calc R . .
C9 C 0.3111(10) 0.0868(4) 0.9871(11) 0.076(3) Uani 1 1 d . . .
H9A H 0.2293 0.0862 1.0221 0.092 Uiso 1 1 calc R . .
H9B H 0.3818 0.0851 1.0655 0.092 Uiso 1 1 calc R . .
C10 C 0.3172(10) 0.0405(4) 0.9020(12) 0.082(4) Uani 1 1 d . . .
H10A H 0.3174 0.0093 0.9571 0.098 Uiso 1 1 calc R . .
H10B H 0.2424 0.0392 0.8278 0.098 Uiso 1 1 calc R . .
C11 C 0.4662(10) 0.0040(4) 0.7703(10) 0.056(3) Uani 1 1 d . A .
C12 C 0.5847(9) 0.0092(3) 0.7208(9) 0.047(2) Uani 1 1 d . . .
C13 C 0.6250(9) -0.0313(3) 0.6412(9) 0.048(2) Uani 1 1 d . A .
H13 H 0.7034 -0.0287 0.6080 0.057 Uiso 1 1 calc R . .
C14 C 0.5482(10) -0.0740(4) 0.6136(10) 0.055(3) Uani 1 1 d . . .
H14 H 0.5765 -0.1007 0.5626 0.066 Uiso 0.125(3) 1 calc PR A 2
C15 C 0.4326(11) -0.0794(4) 0.6572(11) 0.070(3) Uani 1 1 d . A 2
H15 H 0.3810 -0.1086 0.6345 0.084 Uiso 0.875(3) 1 calc PR A 1
C16 C 0.3932(10) -0.0407(4) 0.7354(11) 0.067(3) Uani 1 1 d . . .
H16 H 0.3142 -0.0445 0.7667 0.081 Uiso 1 1 calc R A 2
O7 O 0.5419(6) 0.1470(3) 0.8335(7) 0.065(2) Uani 1 1 d D . .
H73 H 0.592(6) 0.127(2) 0.791(9) 0.097 Uiso 1 1 d D . .
H71 H 0.551(8) 0.1795(12) 0.804(9) 0.097 Uiso 1 1 d D . .
H72 H 0.459(3) 0.138(3) 0.804(9) 0.097 Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br4 2.4060(11) . ?
Au1 Br3 2.4091(11) . ?
Au1 Br2 2.4179(10) . ?
Au1 Br5 2.4206(10) . ?
Br1 C14 1.913(10) . ?
Br1A C15 1.831(13) . ?
O1 C12 1.359(10) . ?
O1 C1 1.429(9) . ?
O2 C3 1.407(10) . ?
O2 C2 1.425(10) . ?
O3 C5 1.390(11) . ?
O3 C4 1.437(11) . ?
O4 C6 1.406(12) . ?
O4 C7 1.431(11) . ?
O5 C9 1.423(11) . ?
O5 C8 1.423(11) . ?
O6 C11 1.365(11) . ?
O6 C10 1.436(10) . ?
C1 C2 1.487(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.492(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.507(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.492(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.471(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.392(13) . ?
C11 C12 1.405(12) . ?
C12 C13 1.415(12) . ?
C13 C14 1.361(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.349(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(13) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O7 H73 0.90(2) . ?
O7 H71 0.90(2) . ?
O7 H72 0.89(2) . ?

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
_geom_angle_publ_flag
Br4 Au1 Br3 90.35(4) . . ?
Br4 Au1 Br2 178.44(4) . . ?
Br3 Au1 Br2 89.72(4) . . ?
Br4 Au1 Br5 89.47(4) . . ?
Br3 Au1 Br5 177.83(4) . . ?
Br2 Au1 Br5 90.52(4) . . ?
C12 O1 C1 117.9(7) . . ?
C3 O2 C2 111.9(7) . . ?
C5 O3 C4 112.2(9) . . ?
C6 O4 C7 111.4(9) . . ?
C9 O5 C8 114.7(9) . . ?
C11 O6 C10 116.4(8) . . ?
O1 C1 C2 108.5(7) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O2 C2 C1 108.7(7) . . ?
O2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 C4 108.5(8) . . ?
O2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O3 C4 C3 108.4(9) . . ?
O3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 C6 109.4(10) . . ?
O3 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
O3 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
O4 C6 C5 107.1(9) . . ?
O4 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
O4 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
O4 C7 C8 107.6(9) . . ?
O4 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O4 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O5 C8 C7 108.3(9) . . ?
O5 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O5 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O5 C9 C10 115.2(9) . . ?
O5 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
O5 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O6 C10 C9 106.1(8) . . ?
O6 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
O6 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
O6 C11 C16 127.7(9) . . ?
O6 C11 C12 114.7(8) . . ?
C16 C11 C12 117.6(9) . . ?
O1 C12 C11 116.6(8) . . ?
O1 C12 C13 124.5(8) . . ?
C11 C12 C13 118.9(9) . . ?
C14 C13 C12 119.4(9) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 122.8(9) . . ?
C15 C14 Br1 120.5(8) . . ?
C13 C14 Br1 116.7(8) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
Br1 C14 H14 2.2 . . ?
C14 C15 C16 118.3(10) . . ?
C14 C15 Br1A 126.9(9) . . ?
C16 C15 Br1A 113.2(9) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
Br1A C15 H15 14.1 . . ?
C15 C16 C11 122.9(10) . . ?
C15 C16 H16 118.6 . . ?
C11 C16 H16 118.6 . . ?
H73 O7 H71 107(3) . . ?
H73 O7 H72 107(3) . . ?
H71 O7 H72 107(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H73 O2 0.90(2) 2.02(6) 2.647(9) 125(6) .
O7 H73 O1 0.90(2) 2.04(4) 2.845(9) 148(7) .
O7 H71 O3 0.90(2) 1.81(3) 2.695(10) 167(8) .
O7 H72 O5 0.89(2) 1.98(7) 2.603(9) 125(8) .
O7 H72 O4 0.89(2) 2.36(7) 2.799(10) 110(6) .

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.75
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.176
_database_code_depnum_ccdc_archive 'CCDC 979074'

data_v_2291_pl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H24  O6, Au Br4, H3 O'
_chemical_formula_sum            'C16 H27 Au Br4 O7'
_chemical_formula_weight         847.98

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6437(3)
_cell_length_b                   12.6822(8)
_cell_length_c                   13.1609(7)
_cell_angle_alpha                61.475(6)
_cell_angle_beta                 77.130(4)
_cell_angle_gamma                87.395(4)
_cell_volume                     1232.61(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3322
_cell_measurement_theta_min      2.9267
_cell_measurement_theta_max      28.9643

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    12.482
_exptl_absorpt_correction_T_min  0.76938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7259
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4540
_reflns_number_gt                3474
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4540
_refine_ls_number_parameters     275
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0781
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5000 0.5000 0.0000 0.03865(11) Uani 1 2 d S . .
Au2 Au 0.0000 0.0000 0.0000 0.04475(12) Uani 1 2 d S . .
Br1 Br 0.25565(9) 0.47297(8) 0.14329(7) 0.0711(2) Uani 1 1 d . . .
Br2 Br 0.46364(10) 0.29416(7) 0.04319(7) 0.0705(2) Uani 1 1 d . . .
Br3 Br 0.20253(10) 0.10450(8) 0.02614(7) 0.0707(3) Uani 1 1 d . . .
Br4 Br -0.17776(10) 0.15509(8) -0.00978(7) 0.0713(2) Uani 1 1 d . . .
O1 O 0.6366(6) 0.0504(5) 0.5570(4) 0.0660(15) Uani 1 1 d . . .
O2 O 0.5316(9) 0.1873(6) 0.6706(5) 0.107(3) Uani 1 1 d . . .
O3 O 0.7167(7) 0.3861(5) 0.6111(4) 0.0773(17) Uani 1 1 d . . .
O4 O 0.7630(6) 0.5318(5) 0.3710(4) 0.0663(15) Uani 1 1 d . . .
O5 O 0.8624(6) 0.4190(5) 0.2361(4) 0.0609(14) Uani 1 1 d . . .
O6 O 0.8030(6) 0.1681(5) 0.3447(4) 0.0627(14) Uani 1 1 d . . .
C1 C 0.5512(11) -0.0086(8) 0.6801(6) 0.080(3) Uani 1 1 d . . .
H1A H 0.6250 -0.0343 0.7319 0.096 Uiso 1 1 calc R . .
H1B H 0.4872 -0.0787 0.6977 0.096 Uiso 1 1 calc R . .
C2 C 0.4501(12) 0.0790(9) 0.6975(8) 0.102(4) Uani 1 1 d . . .
H2A H 0.3734 0.0992 0.6483 0.122 Uiso 1 1 calc R . .
H2B H 0.3911 0.0419 0.7797 0.122 Uiso 1 1 calc R . .
C3 C 0.5915(12) 0.1962(9) 0.7532(7) 0.092(3) Uani 1 1 d . . .
H3A H 0.6904 0.1568 0.7592 0.111 Uiso 1 1 calc R . .
H3B H 0.5174 0.1539 0.8298 0.111 Uiso 1 1 calc R . .
C4 C 0.6201(14) 0.3163(8) 0.7273(7) 0.099(4) Uani 1 1 d . . .
H4A H 0.6725 0.3168 0.7851 0.119 Uiso 1 1 calc R . .
H4B H 0.5194 0.3522 0.7338 0.119 Uiso 1 1 calc R . .
C5 C 0.6887(12) 0.5099(8) 0.5642(8) 0.086(3) Uani 1 1 d . . .
H5A H 0.7108 0.5399 0.6153 0.103 Uiso 1 1 calc R . .
H5B H 0.5784 0.5215 0.5591 0.103 Uiso 1 1 calc R . .
C6 C 0.7956(11) 0.5754(8) 0.4440(8) 0.091(3) Uani 1 1 d . . .
H6A H 0.7799 0.6607 0.4097 0.110 Uiso 1 1 calc R . .
H6B H 0.9056 0.5645 0.4500 0.110 Uiso 1 1 calc R . .
C7 C 0.8615(10) 0.5930(8) 0.2549(7) 0.087(3) Uani 1 1 d . . .
H7A H 0.9726 0.5841 0.2583 0.105 Uiso 1 1 calc R . .
H7B H 0.8437 0.6780 0.2184 0.105 Uiso 1 1 calc R . .
C8 C 0.8213(11) 0.5400(8) 0.1843(7) 0.088(3) Uani 1 1 d . . .
H8A H 0.7085 0.5432 0.1858 0.105 Uiso 1 1 calc R . .
H8B H 0.8804 0.5842 0.1024 0.105 Uiso 1 1 calc R . .
C9 C 0.8343(10) 0.3590(9) 0.1742(6) 0.082(3) Uani 1 1 d . . .
H9A H 0.8866 0.4055 0.0908 0.098 Uiso 1 1 calc R . .
H9B H 0.7210 0.3518 0.1801 0.098 Uiso 1 1 calc R . .
C10 C 0.8956(10) 0.2380(8) 0.2245(6) 0.077(3) Uani 1 1 d . . .
H10A H 0.8854 0.1998 0.1774 0.093 Uiso 1 1 calc R . .
H10B H 1.0071 0.2439 0.2244 0.093 Uiso 1 1 calc R . .
C11 C 0.8313(9) 0.0476(7) 0.4039(6) 0.057(2) Uani 1 1 d . . .
C12 C 0.7390(10) -0.0152(8) 0.5207(6) 0.062(2) Uani 1 1 d . . .
C13 C 0.7593(11) -0.1367(8) 0.5876(7) 0.073(2) Uani 1 1 d . . .
H13 H 0.6985 -0.1797 0.6648 0.088 Uiso 1 1 calc R . .
C14 C 0.8681(11) -0.1944(9) 0.5415(9) 0.083(3) Uani 1 1 d . . .
H14 H 0.8807 -0.2756 0.5881 0.100 Uiso 1 1 calc R . .
C15 C 0.9574(10) -0.1338(8) 0.4283(9) 0.081(3) Uani 1 1 d . . .
H15 H 1.0311 -0.1732 0.3979 0.097 Uiso 1 1 calc R . .
C16 C 0.9373(10) -0.0115(9) 0.3580(7) 0.076(3) Uani 1 1 d . . .
H16 H 0.9958 0.0298 0.2799 0.091 Uiso 1 1 calc R . .
O7 O 0.6605(16) 0.297(2) 0.4518(17) 0.042(7) Uani 0.49(7) 1 d PD . .
H73 H 0.721(7) 0.261(4) 0.418(5) 0.063 Uiso 1 1 d D . .
H72 H 0.696(8) 0.370(3) 0.429(5) 0.063 Uiso 1 1 d D . .
H71 H 0.618(7) 0.256(4) 0.525(3) 0.063 Uiso 1 1 d D . .
O7A O 0.711(9) 0.299(3) 0.467(3) 0.167(14) Uani 0.51(7) 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Br1 2.4101(7) . ?
Au1 Br1 2.4101(7) 2_665 ?
Au1 Br2 2.4112(8) . ?
Au1 Br2 2.4112(8) 2_665 ?
Au2 Br4 2.4120(9) 2 ?
Au2 Br4 2.4120(9) . ?
Au2 Br3 2.4195(7) 2 ?
Au2 Br3 2.4195(7) . ?
O1 C12 1.352(10) . ?
O1 C1 1.445(8) . ?
O2 C3 1.356(9) . ?
O2 C2 1.421(10) . ?
O3 C5 1.418(10) . ?
O3 C4 1.423(9) . ?
O4 C6 1.396(9) . ?
O4 C7 1.418(8) . ?
O5 C9 1.414(10) . ?
O5 C8 1.415(10) . ?
O6 C11 1.385(9) . ?
O6 C10 1.446(7) . ?
C1 C2 1.455(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.414(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.487(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.482(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.479(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.375(11) . ?
C11 C12 1.405(10) . ?
C12 C13 1.389(11) . ?
C13 C14 1.377(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O7 O7A 0.52(8) . ?
O7 H73 0.862(18) . ?
O7 H72 0.867(18) . ?
O7 H71 0.849(18) . ?
O7A H73 0.95(6) . ?
O7A H72 0.81(6) . ?
O7A H71 0.95(7) . ?

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
_geom_angle_publ_flag
Br1 Au1 Br1 180.0 . 2_665 ?
Br1 Au1 Br2 89.58(3) . . ?
Br1 Au1 Br2 90.42(3) 2_665 . ?
Br1 Au1 Br2 90.42(3) . 2_665 ?
Br1 Au1 Br2 89.58(3) 2_665 2_665 ?
Br2 Au1 Br2 180.000(9) . 2_665 ?
Br4 Au2 Br4 180.00(6) 2 . ?
Br4 Au2 Br3 89.90(3) 2 2 ?
Br4 Au2 Br3 90.10(3) . 2 ?
Br4 Au2 Br3 90.10(3) 2 . ?
Br4 Au2 Br3 89.90(3) . . ?
Br3 Au2 Br3 180.00(4) 2 . ?
C12 O1 C1 116.9(7) . . ?
C3 O2 C2 121.1(7) . . ?
C5 O3 C4 111.6(7) . . ?
C6 O4 C7 111.6(7) . . ?
C9 O5 C8 112.8(6) . . ?
C11 O6 C10 116.7(7) . . ?
O1 C1 C2 106.6(7) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
O2 C2 C1 115.1(8) . . ?
O2 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
O2 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
O2 C3 C4 113.3(8) . . ?
O2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
O2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 O3 111.6(8) . . ?
C3 C4 H4A 109.3 . . ?
O3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
O3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O3 C5 C6 107.7(8) . . ?
O3 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
O3 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
O4 C6 C5 109.9(7) . . ?
O4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O4 C7 C8 108.1(7) . . ?
O4 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O5 C8 C7 107.3(7) . . ?
O5 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O5 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
O5 C9 C10 110.2(6) . . ?
O5 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O6 C10 C9 107.6(7) . . ?
O6 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
O6 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C16 C11 O6 125.8(7) . . ?
C16 C11 C12 120.1(8) . . ?
O6 C11 C12 114.1(8) . . ?
O1 C12 C13 126.0(7) . . ?
O1 C12 C11 115.6(8) . . ?
C13 C12 C11 118.4(9) . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 120.7(10) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.5(9) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 120.3(8) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
O7A O7 H73 83(6) . . ?
O7A O7 H72 66(7) . . ?
H73 O7 H72 114(3) . . ?
O7A O7 H71 84(7) . . ?
H73 O7 H71 118(3) . . ?
H72 O7 H71 115(3) . . ?
O7 O7A H73 64(6) . . ?
O7 O7A H72 77(9) . . ?
H73 O7A H72 110(7) . . ?
O7 O7A H71 62(7) . . ?
H73 O7A H71 100(6) . . ?
H72 O7A H71 110(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H73 O6 0.862(18) 1.88(3) 2.72(2) 166(7) .
O7 H72 O4 0.867(18) 1.89(3) 2.75(2) 175(7) .
O7 H71 O2 0.849(18) 1.67(3) 2.52(2) 174(5) .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 979075'
