#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314357.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_4314357
loop_
_publ_author_name
'Dana J. Eisler'
'Richard J. Puddephatt'
_publ_section_title
;
 Structures and Conformational Dynamics of Gold(I) Halide Complexes of
 Resorcinarene Tetraphosphinite Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6352
_journal_page_last               6365
_journal_paper_doi               10.1021/ic034430c
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C144 H144 Au4 Br4 N4 O12 P4'
_chemical_formula_weight         3354.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.5661(3)
_cell_length_b                   16.2604(2)
_cell_length_c                   31.4752(3)
_cell_measurement_temperature    200(2)
_cell_volume                     13903.1(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            90253
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    5.462
_exptl_absorpt_correction_T_max  0.4397
_exptl_absorpt_correction_T_min  0.2823
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shoebox
_exptl_crystal_F_000             6592
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         15873
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1024P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                9932
_reflns_number_total             15873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034430csi20030423_013503_06.cif
_cod_data_source_block           8b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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 1.056478(11) -1.26660(2) 0.442443(12) 0.06276(13) Uani 1 1 d . . .
Au2 Au 1.134182(13) -1.32908(2) 0.388223(14) 0.07437(14) Uani 1 1 d . . .
P1 P 0.98721(7) -1.23435(13) 0.37798(8) 0.0550(5) Uani 1 1 d . . .
P2 P 1.16958(7) -1.21830(13) 0.37587(7) 0.0551(5) Uani 1 1 d . . .
Br1 Br 1.12569(4) -1.29725(10) 0.51618(4) 0.1088(4) Uani 1 1 d . . .
Br2 Br 1.09996(6) -1.45486(9) 0.39469(9) 0.1597(8) Uani 1 1 d . . .
O1A O 0.98486(17) -1.1425(3) 0.35642(18) 0.0536(12) Uani 1 1 d . . .
O2A O 1.13280(18) -1.1545(3) 0.33590(17) 0.0521(12) Uani 1 1 d . . .
O1B O 1.21122(16) -1.0298(3) 0.30284(16) 0.0516(12) Uani 1 1 d . . .
O2B O 1.2392(3) -0.9135(5) 0.2873(3) 0.121(3) Uani 1 1 d . . .
O1D O 0.89851(18) -1.0244(3) 0.36490(16) 0.0518(12) Uani 1 1 d . . .
C1A C 1.0223(2) -1.1062(4) 0.3494(2) 0.0458(15) Uani 1 1 d . . .
C2A C 1.0198(2) -1.0201(4) 0.3448(2) 0.0394(14) Uani 1 1 d . . .
C3A C 1.0563(2) -0.9830(4) 0.3372(2) 0.0391(14) Uani 1 1 d . . .
H3AA H 1.0549 -0.9251 0.3328 0.047 Uiso 1 1 calc R . .
C4A C 1.0953(2) -1.0257(4) 0.3356(2) 0.0416(14) Uani 1 1 d . . .
C5A C 1.0954(2) -1.1113(4) 0.3410(2) 0.0445(15) Uani 1 1 d . . .
C6A C 1.0591(2) -1.1512(4) 0.3467(2) 0.0482(16) Uani 1 1 d . . .
H6AA H 1.0592 -1.2095 0.3489 0.058 Uiso 1 1 calc R . .
C7A C 1.1360(2) -0.9856(5) 0.3281(2) 0.0460(15) Uani 1 1 d . . .
H7AA H 1.1667 -1.0172 0.3480 0.055 Uiso 1 1 calc R . .
C8A C 1.1466(3) -0.8962(5) 0.3445(3) 0.0588(19) Uani 1 1 d D B .
H8AA H 1.1159 -0.8639 0.3280 0.071 Uiso 1 1 calc R . .
H8AB H 1.1709 -0.8736 0.3350 0.071 Uiso 1 1 calc R . .
C9A C 1.1667(3) -0.8855(5) 0.3987(3) 0.075(2) Uani 1 1 d D . .
H9AA H 1.1424 -0.9101 0.4077 0.090 Uiso 1 1 calc R A 1
H9AB H 1.1972 -0.9185 0.4146 0.090 Uiso 1 1 calc R A 1
C1A1 C 1.1781(5) -0.8011(7) 0.4196(5) 0.057(4) Uiso 0.50 1 d PGD B 1
C1A2 C 1.2209(5) -0.7639(11) 0.4240(7) 0.105(8) Uiso 0.50 1 d PG B 1
H1AA H 1.2429 -0.7937 0.4162 0.126 Uiso 0.50 1 calc PR B 1
C1A3 C 1.2314(7) -0.6831(11) 0.4398(8) 0.175(16) Uiso 0.50 1 d PG B 1
H1AB H 1.2607 -0.6576 0.4428 0.211 Uiso 0.50 1 calc PR B 1
C1A4 C 1.1991(9) -0.6395(8) 0.4512(8) 0.132(10) Uiso 0.50 1 d PG B 1
H1AC H 1.2063 -0.5842 0.4621 0.158 Uiso 0.50 1 calc PR B 1
C1A5 C 1.1563(8) -0.6767(10) 0.4469(7) 0.178(15) Uiso 0.50 1 d PG B 1
H1AD H 1.1342 -0.6468 0.4547 0.214 Uiso 0.50 1 calc PR B 1
C1A6 C 1.1458(5) -0.7575(10) 0.4311(6) 0.102(7) Uiso 0.50 1 d PG B 1
H1AE H 1.1165 -0.7829 0.4281 0.123 Uiso 0.50 1 calc PR B 1
C1A1 C 1.1900(8) -0.7974(10) 0.4080(7) 0.106(8) Uiso 0.50 1 d PGD B 2
C1A2 C 1.2395(7) -0.7907(11) 0.4405(7) 0.117(9) Uiso 0.50 1 d PG B 2
H1AF H 1.2587 -0.8389 0.4533 0.140 Uiso 0.50 1 calc PR B 2
C1A3 C 1.2611(7) -0.7136(15) 0.4543(7) 0.144(11) Uiso 0.50 1 d PG B 2
H1AG H 1.2949 -0.7091 0.4765 0.173 Uiso 0.50 1 calc PR B 2
C1A4 C 1.2330(11) -0.6431(10) 0.4355(9) 0.194(18) Uiso 0.50 1 d PG B 2
H1AH H 1.2478 -0.5904 0.4449 0.233 Uiso 0.50 1 calc PR B 2
C1A5 C 1.1835(10) -0.6498(11) 0.4030(9) 0.200(18) Uiso 0.50 1 d PG B 2
H1AI H 1.1643 -0.6016 0.3902 0.240 Uiso 0.50 1 calc PR B 2
C1A6 C 1.1619(7) -0.7269(15) 0.3892(8) 0.169(14) Uiso 0.50 1 d PG B 2
H1AJ H 1.1281 -0.7314 0.3670 0.203 Uiso 0.50 1 calc PR B 2
C2A1 C 0.93439(17) -1.2300(4) 0.3892(2) 0.065(2) Uani 1 1 d G . .
C2A2 C 0.8872(2) -1.2208(4) 0.3519(2) 0.085(3) Uani 1 1 d G . .
H2AA H 0.8823 -1.2169 0.3199 0.102 Uiso 1 1 calc R . .
C2A3 C 0.84702(16) -1.2174(4) 0.3613(3) 0.111(4) Uani 1 1 d G . .
H2AB H 0.8147 -1.2111 0.3358 0.133 Uiso 1 1 calc R . .
C2A4 C 0.8541(3) -1.2231(4) 0.4081(4) 0.115(5) Uani 1 1 d G . .
H2AC H 0.8267 -1.2208 0.4146 0.138 Uiso 1 1 calc R . .
C2A5 C 0.9013(3) -1.2323(4) 0.4455(3) 0.098(4) Uani 1 1 d G . .
H2AD H 0.9062 -1.2363 0.4774 0.118 Uiso 1 1 calc R . .
C2A6 C 0.9415(2) -1.2357(4) 0.4360(2) 0.080(3) Uani 1 1 d G . .
H2AE H 0.9738 -1.2420 0.4615 0.096 Uiso 1 1 calc R . .
C3A1 C 0.9700(2) -1.3012(3) 0.32787(18) 0.061(2) Uani 1 1 d G . .
C3A2 C 0.9718(2) -1.3853(4) 0.3362(2) 0.082(3) Uani 1 1 d G . .
H3AB H 0.9831 -1.4054 0.3678 0.098 Uiso 1 1 calc R . .
C3A3 C 0.9570(3) -1.4402(3) 0.2982(3) 0.100(3) Uani 1 1 d G . .
H3AC H 0.9582 -1.4977 0.3039 0.120 Uiso 1 1 calc R . .
C3A4 C 0.9405(3) -1.4108(4) 0.2519(2) 0.097(3) Uani 1 1 d G . .
H3AD H 0.9304 -1.4483 0.2260 0.116 Uiso 1 1 calc R . .
C3A5 C 0.9387(3) -1.3266(5) 0.24359(16) 0.105(4) Uani 1 1 d G . .
H3AE H 0.9275 -1.3066 0.2119 0.126 Uiso 1 1 calc R . .
C3A6 C 0.9535(3) -1.2718(3) 0.2816(2) 0.089(3) Uani 1 1 d G . .
H3AF H 0.9523 -1.2143 0.2759 0.107 Uiso 1 1 calc R . .
C4A1 C 1.20596(17) -1.1591(3) 0.42864(14) 0.0541(18) Uani 1 1 d G . .
C4A2 C 1.23982(19) -1.1006(4) 0.43027(15) 0.068(2) Uani 1 1 d G . .
H4AA H 1.2434 -1.0890 0.4024 0.082 Uiso 1 1 calc R . .
C4A3 C 1.26848(19) -1.0590(4) 0.4726(2) 0.079(3) Uani 1 1 d G . .
H4AB H 1.2916 -1.0190 0.4737 0.094 Uiso 1 1 calc R . .
C4A4 C 1.2633(2) -1.0759(4) 0.51336(15) 0.076(3) Uani 1 1 d G . .
H4AC H 1.2828 -1.0475 0.5423 0.091 Uiso 1 1 calc R . .
C4A5 C 1.2294(2) -1.1345(4) 0.51173(15) 0.077(3) Uani 1 1 d G . .
H4AD H 1.2258 -1.1460 0.5396 0.093 Uiso 1 1 calc R . .
C4A6 C 1.2007(2) -1.1761(3) 0.46937(19) 0.067(2) Uani 1 1 d G . .
H4AE H 1.1776 -1.2161 0.4683 0.080 Uiso 1 1 calc R . .
C5A1 C 1.2089(2) -1.2406(5) 0.3490(2) 0.073(2) Uani 1 1 d G . .
C5A2 C 1.2589(2) -1.2544(5) 0.37717(19) 0.080(3) Uani 1 1 d G . .
H5AA H 1.2734 -1.2449 0.4107 0.096 Uiso 1 1 calc R . .
C5A3 C 1.2877(2) -1.2820(6) 0.3564(3) 0.114(4) Uani 1 1 d G . .
H5AB H 1.3219 -1.2914 0.3757 0.136 Uiso 1 1 calc R . .
C5A4 C 1.2664(3) -1.2959(8) 0.3074(3) 0.153(7) Uani 1 1 d G . .
H5AC H 1.2861 -1.3148 0.2932 0.184 Uiso 1 1 calc R . .
C5A5 C 1.2164(3) -1.2822(8) 0.2792(2) 0.177(10) Uani 1 1 d G . .
H5AD H 1.2019 -1.2917 0.2457 0.212 Uiso 1 1 calc R . .
C5A6 C 1.1876(2) -1.2546(6) 0.3000(2) 0.119(5) Uani 1 1 d G . .
H5AE H 1.1534 -1.2452 0.2807 0.143 Uiso 1 1 calc R . .
C1B C 1.1642(2) -1.0139(4) 0.2654(2) 0.0452(15) Uani 1 1 d . . .
C2B C 1.1264(2) -0.9947(4) 0.2762(2) 0.0443(15) Uani 1 1 d . . .
C3B C 1.0799(2) -0.9823(4) 0.2378(2) 0.0433(15) Uani 1 1 d . . .
H3BA H 1.0534 -0.9679 0.2442 0.052 Uiso 1 1 calc R . .
C10B C 1.2473(3) -0.9740(6) 0.3093(3) 0.066(2) Uani 1 1 d . . .
C11B C 1.2964(3) -1.0020(6) 0.3496(3) 0.065(2) Uani 1 1 d . . .
H11A H 1.2926 -1.0584 0.3602 0.078 Uiso 1 1 calc R . .
C12B C 1.3117(3) -0.9419(7) 0.3914(4) 0.080(3) Uani 1 1 d . . .
H12A H 1.2871 -0.9430 0.4037 0.096 Uiso 1 1 calc R . .
H12B H 1.3129 -0.8853 0.3804 0.096 Uiso 1 1 calc R . .
C13B C 1.3624(4) -0.9657(7) 0.4315(4) 0.091(3) Uani 1 1 d . . .
H13A H 1.3723 -0.9255 0.4579 0.109 Uiso 1 1 calc R . .
H13B H 1.3603 -1.0205 0.4441 0.109 Uiso 1 1 calc R . .
C14B C 1.4007(4) -0.9677(8) 0.4139(5) 0.106(4) Uani 1 1 d . . .
H14A H 1.4328 -0.9843 0.4403 0.128 Uiso 1 1 calc R . .
H14B H 1.4044 -0.9121 0.4032 0.128 Uiso 1 1 calc R . .
C15B C 1.3856(4) -1.0282(9) 0.3725(4) 0.107(4) Uani 1 1 d . . .
H15A H 1.3840 -1.0845 0.3837 0.128 Uiso 1 1 calc R . .
H15B H 1.4105 -1.0279 0.3606 0.128 Uiso 1 1 calc R . .
C16B C 1.3348(4) -1.0038(9) 0.3317(4) 0.099(4) Uani 1 1 d . . .
H16A H 1.3370 -0.9489 0.3192 0.119 Uiso 1 1 calc R . .
H16B H 1.3248 -1.0439 0.3052 0.119 Uiso 1 1 calc R . .
C1D C 0.8897(3) -1.0102(5) 0.3174(2) 0.0471(16) Uani 1 1 d . . .
C2D C 0.9291(3) -0.9900(4) 0.3096(2) 0.0438(15) Uani 1 1 d . . .
C6D C 0.8435(3) -1.0231(5) 0.2807(2) 0.0519(17) Uani 1 1 d . . .
H6DA H 0.8171 -1.0383 0.2872 0.062 Uiso 1 1 calc R E .
C7D C 0.9803(2) -0.9735(4) 0.3507(2) 0.0430(15) Uani 1 1 d . D .
H7DA H 0.9801 -0.9951 0.3803 0.052 Uiso 1 1 calc R C 1
C8D C 0.9961(7) -0.8805(12) 0.3606(7) 0.045(6) Uiso 0.50 1 d PD D 1
H8DA H 1.0300 -0.8762 0.3871 0.054 Uiso 0.50 1 calc PR D 1
H8DB H 0.9956 -0.8553 0.3317 0.054 Uiso 0.50 1 calc PR D 1
C9D C 0.9596(5) -0.8347(8) 0.3739(5) 0.052(3) Uiso 0.50 1 d PD D 1
H9DA H 0.9273 -0.8305 0.3452 0.063 Uiso 0.50 1 calc PR D 1
H9DB H 0.9550 -0.8673 0.3982 0.063 Uiso 0.50 1 calc PR D 1
C1D1 C 0.9773(4) -0.7489(6) 0.3936(4) 0.057(4) Uiso 0.50 1 d PGD D 1
C1D2 C 1.0025(5) -0.6998(8) 0.3759(4) 0.083(5) Uiso 0.50 1 d PG D 1
H1DA H 1.0076 -0.7186 0.3500 0.099 Uiso 0.50 1 calc PR D 1
C1D3 C 1.0201(5) -0.6233(7) 0.3962(5) 0.100(7) Uiso 0.50 1 d PG D 1
H1DB H 1.0373 -0.5897 0.3841 0.120 Uiso 0.50 1 calc PR D 1
C1D4 C 1.0125(5) -0.5958(6) 0.4341(5) 0.074(5) Uiso 0.50 1 d PG D 1
H1DC H 1.0246 -0.5435 0.4480 0.089 Uiso 0.50 1 calc PR D 1
C1D5 C 0.9874(5) -0.6449(8) 0.4518(4) 0.084(6) Uiso 0.50 1 d PG D 1
H1DD H 0.9822 -0.6261 0.4777 0.101 Uiso 0.50 1 calc PR D 1
C1D6 C 0.9697(5) -0.7215(7) 0.4315(4) 0.070(5) Uiso 0.50 1 d PG D 1
H1DE H 0.9525 -0.7550 0.4436 0.085 Uiso 0.50 1 calc PR D 1
C8D C 0.9848(7) -0.8806(12) 0.3567(6) 0.044(6) Uiso 0.50 1 d PD D 2
H8DA H 0.9538 -0.8578 0.3544 0.052 Uiso 0.50 1 calc PR D 2
H8DB H 0.9904 -0.8563 0.3307 0.052 Uiso 0.50 1 calc PR D 2
C9D C 1.0278(6) -0.8581(10) 0.4054(6) 0.077(5) Uiso 0.50 1 d PD D 2
H9DC H 1.0591 -0.8696 0.4043 0.093 Uiso 0.50 1 calc PR D 2
H9DD H 1.0265 -0.8942 0.4301 0.093 Uiso 0.50 1 calc PR D 2
C1D1 C 1.0281(6) -0.7680(8) 0.4205(6) 0.089(6) Uiso 0.50 1 d PGD D 2
C1D2 C 1.0673(6) -0.7203(12) 0.4237(7) 0.120(9) Uiso 0.50 1 d PG D 2
H1DF H 1.0917 -0.7438 0.4166 0.144 Uiso 0.50 1 calc PR D 2
C1D3 C 1.0708(7) -0.6382(12) 0.4372(8) 0.166(13) Uiso 0.50 1 d PG D 2
H1DG H 1.0975 -0.6057 0.4394 0.199 Uiso 0.50 1 calc PR D 2
C1D4 C 1.0351(8) -0.6039(8) 0.4476(8) 0.157(14) Uiso 0.50 1 d PG D 2
H1DH H 1.0375 -0.5478 0.4568 0.189 Uiso 0.50 1 calc PR D 2
C1D5 C 0.9960(6) -0.6515(10) 0.4444(7) 0.103(8) Uiso 0.50 1 d PG D 2
H1DI H 0.9716 -0.6280 0.4514 0.124 Uiso 0.50 1 calc PR D 2
C1D6 C 0.9925(5) -0.7336(9) 0.4308(5) 0.076(5) Uiso 0.50 1 d PG D 2
H1DJ H 0.9657 -0.7662 0.4286 0.091 Uiso 0.50 1 calc PR D 2
O2D O 0.8831(5) -0.8926(10) 0.3717(5) 0.087(4) Uiso 0.50 1 d P E 1
C10D C 0.8917(7) -0.9642(11) 0.3874(6) 0.056(4) Uiso 0.50 1 d P E 1
C10D C 0.8719(6) -0.9850(10) 0.3828(5) 0.047(3) Uiso 0.50 1 d P E 2
O2D O 0.8452(5) -0.9301(9) 0.3611(4) 0.075(3) Uiso 0.50 1 d P E 2
C11D C 0.8925(4) -0.9995(7) 0.4356(3) 0.082(3) Uani 1 1 d . . .
H11Q H 0.9081 -1.0552 0.4424 0.099 Uiso 1 1 calc R E 1
C12D C 0.8465(4) -1.0024(7) 0.4411(3) 0.081(3) Uani 1 1 d . E .
H12C H 0.8237 -1.0443 0.4194 0.097 Uiso 1 1 calc R . .
H12D H 0.8297 -0.9484 0.4328 0.097 Uiso 1 1 calc R . .
C13D C 0.8600(3) -1.0239(6) 0.4926(3) 0.073(2) Uani 1 1 d . . .
H13C H 0.8297 -1.0256 0.4966 0.088 Uiso 1 1 calc R E .
H13D H 0.8751 -1.0793 0.5000 0.088 Uiso 1 1 calc R . .
C14D C 0.8949(3) -0.9634(6) 0.5269(3) 0.069(2) Uani 1 1 d . E .
H14C H 0.9031 -0.9800 0.5600 0.083 Uiso 1 1 calc R . .
H14D H 0.8792 -0.9085 0.5210 0.083 Uiso 1 1 calc R . .
C15D C 0.9414(3) -0.9589(7) 0.5214(3) 0.078(3) Uani 1 1 d . . .
H15C H 0.9585 -1.0127 0.5298 0.094 Uiso 1 1 calc R E .
H15D H 0.9638 -0.9170 0.5436 0.094 Uiso 1 1 calc R . .
C16D C 0.9295(4) -0.9365(8) 0.4699(3) 0.085(3) Uani 1 1 d . E .
H16C H 0.9600 -0.9370 0.4663 0.102 Uiso 1 1 calc R . .
H16D H 0.9152 -0.8806 0.4623 0.102 Uiso 1 1 calc R . .
C100 C 0.1968(11) -0.483(2) 0.3289(12) 0.34(2) Uani 1 1 d D . .
H10A H 0.1958 -0.4288 0.3148 0.505 Uiso 1 1 calc R . .
H10B H 0.2150 -0.4792 0.3638 0.505 Uiso 1 1 calc R . .
H10C H 0.1632 -0.5018 0.3195 0.505 Uiso 1 1 calc R . .
C101 C 0.2214(7) -0.5413(17) 0.3118(9) 0.197(11) Uani 1 1 d D . .
N10 N 0.2417(6) -0.5918(14) 0.3064(7) 0.200(8) Uani 1 1 d D . .
C200 C 0.6424(12) -0.265(2) 0.2400(11) 0.155(14) Uani 0.50 1 d PD . .
H20A H 0.6532 -0.2636 0.2152 0.233 Uiso 0.50 1 calc PR . .
H20B H 0.6164 -0.3060 0.2319 0.233 Uiso 0.50 1 calc PR . .
H20C H 0.6704 -0.2788 0.2708 0.233 Uiso 0.50 1 calc PR . .
C201 C 0.6235(11) -0.1843(16) 0.2434(12) 0.133(11) Uani 0.50 1 d PD . .
N20 N 0.6058(9) -0.1300(16) 0.2469(18) 0.27(3) Uani 0.50 1 d PD . .
N30 N 1.0136(6) -0.7931(12) 0.2578(7) 0.090(5) Uiso 0.50 1 d PD F -1
C300 C 1.0204(17) -0.646(2) 0.2875(14) 0.193(17) Uiso 0.50 1 d PD F -1
H30A H 0.9934 -0.6118 0.2649 0.290 Uiso 0.50 1 calc PR F -1
H30B H 1.0519 -0.6229 0.2923 0.290 Uiso 0.50 1 calc PR F -1
H30C H 1.0194 -0.6478 0.3182 0.290 Uiso 0.50 1 calc PR F -1
C301 C 1.0152(17) -0.7298(19) 0.2683(15) 0.180(17) Uiso 0.50 1 d PD F -1
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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Br1 173.64(7) . . ?
P2 Au2 Br2 172.64(8) . . ?
O1A P1 C3A1 104.5(3) . . ?
O1A P1 C2A1 100.0(3) . . ?
C3A1 P1 C2A1 105.6(3) . . ?
O1A P1 Au1 116.0(2) . . ?
C3A1 P1 Au1 115.8(2) . . ?
C2A1 P1 Au1 113.2(2) . . ?
O2A P2 C5A1 98.0(3) . . ?
O2A P2 C4A1 106.9(3) . . ?
C5A1 P2 C4A1 106.3(3) . . ?
O2A P2 Au2 115.7(2) . . ?
C5A1 P2 Au2 113.7(3) . . ?
C4A1 P2 Au2 114.60(19) . . ?
C1A O1A P1 124.9(4) . . ?
C5A O2A P2 122.7(4) . . ?
C10B O1B C1B 116.7(6) . . ?
C10D O1D C10D 28.4(8) . . ?
C10D O1D C1D 117.4(9) . . ?
C10D O1D C1D 120.4(8) . . ?
C6A C1A O1A 122.5(6) . . ?
C6A C1A C2A 122.1(6) . . ?
O1A C1A C2A 115.4(6) . . ?
C3A C2A C1A 116.2(6) . . ?
C3A C2A C7D 123.9(6) . . ?
C1A C2A C7D 119.8(6) . . ?
C2A C3A C4A 123.9(6) . . ?
C3A C4A C5A 116.3(6) . . ?
C3A C4A C7A 124.5(6) . . ?
C5A C4A C7A 119.3(6) . . ?
C6A C5A C4A 121.9(6) . . ?
C6A C5A O2A 121.8(6) . . ?
C4A C5A O2A 116.0(6) . . ?
C5A C6A C1A 119.4(7) . . ?
C4A C7A C8A 114.8(6) . . ?
C4A C7A C2B 110.8(5) . . ?
C8A C7A C2B 111.1(6) . . ?
C7A C8A C9A 113.5(7) . . ?
C1A1 C9A C8A 119.2(9) . . ?
C1A1 C9A C1A1 23.5(9) . . ?
C8A C9A C1A1 103.1(10) . . ?
C1A2 C1A1 C1A6 120.0 . . ?
C1A2 C1A1 C9A 117.6(11) . . ?
C1A6 C1A1 C9A 122.2(11) . . ?
C1A1 C1A2 C1A3 120.0 . . ?
C1A4 C1A3 C1A2 120.0 . . ?
C1A3 C1A4 C1A5 120.0 . . ?
C1A6 C1A5 C1A4 120.0 . . ?
C1A5 C1A6 C1A1 120.0 . . ?
C1A2 C1A1 C1A6 120.0 . . ?
C1A2 C1A1 C9A 117.2(16) . . ?
C1A6 C1A1 C9A 122.4(16) . . ?
C1A1 C1A2 C1A3 120.0 . . ?
C1A2 C1A3 C1A4 120.0 . . ?
C1A5 C1A4 C1A3 120.0 . . ?
C1A6 C1A5 C1A4 120.0 . . ?
C1A5 C1A6 C1A1 120.0 . . ?
C2A2 C2A1 C2A6 120.0 . . ?
C2A2 C2A1 P1 120.9(4) . . ?
C2A6 C2A1 P1 119.1(4) . . ?
C2A3 C2A2 C2A1 120.0 . . ?
C2A2 C2A3 C2A4 120.0 . . ?
C2A3 C2A4 C2A5 120.0 . . ?
C2A4 C2A5 C2A6 120.0 . . ?
C2A5 C2A6 C2A1 120.0 . . ?
C3A2 C3A1 C3A6 120.0 . . ?
C3A2 C3A1 P1 117.5(4) . . ?
C3A6 C3A1 P1 122.4(4) . . ?
C3A1 C3A2 C3A3 120.0 . . ?
C3A2 C3A3 C3A4 120.0 . . ?
C3A3 C3A4 C3A5 120.0 . . ?
C3A6 C3A5 C3A4 120.0 . . ?
C3A5 C3A6 C3A1 120.0 . . ?
C4A2 C4A1 C4A6 120.0 . . ?
C4A2 C4A1 P2 122.4(3) . . ?
C4A6 C4A1 P2 117.6(3) . . ?
C4A3 C4A2 C4A1 120.0 . . ?
C4A2 C4A3 C4A4 120.0 . . ?
C4A5 C4A4 C4A3 120.0 . . ?
C4A4 C4A5 C4A6 120.0 . . ?
C4A5 C4A6 C4A1 120.0 . . ?
C5A2 C5A1 C5A6 120.0 . . ?
C5A2 C5A1 P2 120.6(4) . . ?
C5A6 C5A1 P2 118.9(4) . . ?
C5A1 C5A2 C5A3 120.0 . . ?
C5A4 C5A3 C5A2 120.0 . . ?
C5A5 C5A4 C5A3 120.0 . . ?
C5A6 C5A5 C5A4 120.0 . . ?
C5A5 C5A6 C5A1 120.0 . . ?
C6D C1B C2B 122.0(6) 2_755 . ?
C6D C1B O1B 118.7(6) 2_755 . ?
C2B C1B O1B 119.1(6) . . ?
C1B C2B C3B 116.9(6) . . ?
C1B C2B C7A 120.8(6) . . ?
C3B C2B C7A 122.2(6) . . ?
C2D C3B C2B 122.6(6) 2_755 . ?
O2B C10B O1B 122.3(8) . . ?
O2B C10B C11B 127.5(8) . . ?
O1B C10B C11B 110.1(7) . . ?
C16B C11B C10B 109.3(7) . . ?
C16B C11B C12B 110.4(8) . . ?
C10B C11B C12B 108.7(8) . . ?
C11B C12B C13B 110.0(9) . . ?
C14B C13B C12B 111.5(9) . . ?
C13B C14B C15B 110.3(9) . . ?
C14B C15B C16B 109.8(10) . . ?
C11B C16B C15B 110.5(9) . . ?
C6D C1D C2D 122.3(6) . . ?
C6D C1D O1D 119.4(6) . . ?
C2D C1D O1D 118.1(6) . . ?
C1D C2D C3B 116.9(6) . 2_755 ?
C1D C2D C7D 122.2(6) . . ?
C3B C2D C7D 120.9(6) 2_755 . ?
C1D C6D C1B 119.2(6) . 2_755 ?
C2A C7D C8D 118.9(9) . . ?
C2A C7D C2D 112.1(5) . . ?
C8D C7D C2D 106.1(8) . . ?
C2A C7D C8D 108.5(8) . . ?
C8D C7D C8D 11.3(10) . . ?
C2D C7D C8D 115.9(9) . . ?
C9D C8D C7D 108.7(13) . . ?
C1D1 C9D C8D 112.6(12) . . ?
C1D2 C1D1 C1D6 120.0 . . ?
C1D2 C1D1 C9D 121.5(9) . . ?
C1D6 C1D1 C9D 118.4(9) . . ?
C1D3 C1D2 C1D1 120.0 . . ?
C1D4 C1D3 C1D2 120.0 . . ?
C1D3 C1D4 C1D5 120.0 . . ?
C1D6 C1D5 C1D4 120.0 . . ?
C1D5 C1D6 C1D1 120.0 . . ?
C7D C8D C9D 110.3(14) . . ?
C8D C9D C1D1 114.6(15) . . ?
C1D2 C1D1 C1D6 120.0 . . ?
C1D2 C1D1 C9D 115.9(13) . . ?
C1D6 C1D1 C9D 124.1(13) . . ?
C1D3 C1D2 C1D1 120.0 . . ?
C1D4 C1D3 C1D2 120.0 . . ?
C1D3 C1D4 C1D5 120.0 . . ?
C1D6 C1D5 C1D4 120.0 . . ?
C1D5 C1D6 C1D1 120.0 . . ?
O2D C10D O1D 123.5(15) . . ?
O2D C10D C11D 128.2(15) . . ?
O1D C10D C11D 108.1(13) . . ?
O2D C10D O1D 120.2(13) . . ?
O2D C10D C11D 125.7(13) . . ?
O1D C10D C11D 111.1(11) . . ?
C12D C11D C10D 101.2(9) . . ?
C12D C11D C16D 111.4(7) . . ?
C10D C11D C16D 118.3(10) . . ?
C12D C11D C10D 120.7(9) . . ?
C10D C11D C10D 23.7(7) . . ?
C16D C11D C10D 96.6(10) . . ?
C11D C12D C13D 108.8(8) . . ?
C14D C13D C12D 112.1(8) . . ?
C13D C14D C15D 110.4(8) . . ?
C14D C15D C16D 110.6(7) . . ?
C15D C16D C11D 109.1(9) . . ?
N10 C101 C100 167(3) . . ?
N20 C201 C200 172(4) . . ?
N30 C301 C300 174(5) . . ?
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 P1 2.222(2) . ?
Au1 Br1 2.3682(11) . ?
Au2 P2 2.225(2) . ?
Au2 Br2 2.3481(16) . ?
P1 O1A 1.628(5) . ?
P1 C3A1 1.784(5) . ?
P1 C2A1 1.806(5) . ?
P2 O2A 1.620(5) . ?
P2 C5A1 1.795(5) . ?
P2 C4A1 1.796(4) . ?
O1A C1A 1.394(8) . ?
O2A C5A 1.411(8) . ?
O1B C10B 1.370(9) . ?
O1B C1B 1.403(8) . ?
O2B C10B 1.162(10) . ?
O1D C10D 1.282(18) . ?
O1D C10D 1.347(16) . ?
O1D C1D 1.411(8) . ?
C1A C6A 1.374(10) . ?
C1A C2A 1.405(9) . ?
C2A C3A 1.382(9) . ?
C2A C7D 1.506(9) . ?
C3A C4A 1.400(9) . ?
C4A C5A 1.402(10) . ?
C4A C7A 1.514(9) . ?
C5A C6A 1.369(10) . ?
C7A C8A 1.527(10) . ?
C7A C2B 1.528(9) . ?
C8A C9A 1.535(9) . ?
C9A C1A1 1.492(11) . ?
C9A C1A1 1.567(13) . ?
C1A1 C1A2 1.3900 . ?
C1A1 C1A6 1.3900 . ?
C1A2 C1A3 1.3900 . ?
C1A3 C1A4 1.3900 . ?
C1A4 C1A5 1.3900 . ?
C1A5 C1A6 1.3900 . ?
C1A1 C1A2 1.3900 . ?
C1A1 C1A6 1.3900 . ?
C1A2 C1A3 1.3900 . ?
C1A3 C1A4 1.3900 . ?
C1A4 C1A5 1.3900 . ?
C1A5 C1A6 1.3900 . ?
C2A1 C2A2 1.3900 . ?
C2A1 C2A6 1.3900 . ?
C2A2 C2A3 1.3900 . ?
C2A3 C2A4 1.3900 . ?
C2A4 C2A5 1.3900 . ?
C2A5 C2A6 1.3900 . ?
C3A1 C3A2 1.3900 . ?
C3A1 C3A6 1.3900 . ?
C3A2 C3A3 1.3900 . ?
C3A3 C3A4 1.3900 . ?
C3A4 C3A5 1.3900 . ?
C3A5 C3A6 1.3900 . ?
C4A1 C4A2 1.3900 . ?
C4A1 C4A6 1.3900 . ?
C4A2 C4A3 1.3900 . ?
C4A3 C4A4 1.3900 . ?
C4A4 C4A5 1.3900 . ?
C4A5 C4A6 1.3900 . ?
C5A1 C5A2 1.3900 . ?
C5A1 C5A6 1.3900 . ?
C5A2 C5A3 1.3900 . ?
C5A3 C5A4 1.3900 . ?
C5A4 C5A5 1.3900 . ?
C5A5 C5A6 1.3900 . ?
C1B C6D 1.370(10) 2_755 ?
C1B C2B 1.381(10) . ?
C2B C3B 1.395(9) . ?
C3B C2D 1.393(9) 2_755 ?
C10B C11B 1.523(11) . ?
C11B C16B 1.517(13) . ?
C11B C12B 1.531(13) . ?
C12B C13B 1.533(13) . ?
C13B C14B 1.507(16) . ?
C14B C15B 1.525(16) . ?
C15B C16B 1.548(15) . ?
C1D C6D 1.369(10) . ?
C1D C2D 1.376(10) . ?
C2D C3B 1.393(9) 2_755 ?
C2D C7D 1.529(10) . ?
C6D C1B 1.370(10) 2_755 ?
C7D C8D 1.52(2) . ?
C7D C8D 1.58(2) . ?
C8D C9D 1.551(13) . ?
C9D C1D1 1.521(12) . ?
C1D1 C1D2 1.3900 . ?
C1D1 C1D6 1.3900 . ?
C1D2 C1D3 1.3900 . ?
C1D3 C1D4 1.3900 . ?
C1D4 C1D5 1.3900 . ?
C1D5 C1D6 1.3900 . ?
C8D C9D 1.538(14) . ?
C9D C1D1 1.540(13) . ?
C1D1 C1D2 1.3900 . ?
C1D1 C1D6 1.3900 . ?
C1D2 C1D3 1.3900 . ?
C1D3 C1D4 1.3900 . ?
C1D4 C1D5 1.3900 . ?
C1D5 C1D6 1.3900 . ?
O2D C10D 1.24(2) . ?
C10D C11D 1.609(18) . ?
C10D O2D 1.191(18) . ?
C10D C11D 1.500(16) . ?
C11D C12D 1.497(14) . ?
C11D C16D 1.541(16) . ?
C12D C13D 1.519(12) . ?
C13D C14D 1.487(13) . ?
C14D C15D 1.512(13) . ?
C15D C16D 1.532(12) . ?
C100 C101 1.46(3) . ?
C101 N10 1.09(2) . ?
C200 C201 1.45(3) . ?
C201 N20 1.07(2) . ?
N30 C301 1.07(2) . ?
C300 C301 1.47(3) . ?
