#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:26:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179328 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/25/4322583.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_4322583
loop_
_publ_author_name
'William J. Hunks'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
 Gold Complexes of Trithiocyanuric Acid: A Two-Dimensional Polymer
 Assembled through Gold(I)...Gold(I) Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5930
_journal_page_last               5931
_journal_paper_doi               10.1021/ic991085b
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C65 H65 Au3 N3 O2 P3 S3'
_chemical_formula_weight         1700.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   29.2589(15)
_cell_length_b                   29.2589(15)
_cell_length_c                   14.2131(9)
_cell_measurement_temperature    292(2)
_cell_volume                     10537.4(10)
_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      292(2)
_diffrn_measured_fraction_theta_full 0.642
_diffrn_measured_fraction_theta_max 0.642
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/omega 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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.1635
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18326
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    6.448
_exptl_absorpt_correction_T_max  0.6868
_exptl_absorpt_correction_T_min  0.3587
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         13256
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          3.247
_refine_ls_shift/su_mean         0.101
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+66.5906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                5908
_reflns_number_total             13256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991085b_2.cif
_cod_data_source_block           99046
_cod_database_code               4322583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.37316(3) -0.49908(3) 0.88145(6) 0.0567(2) Uani 1 1 d . A .
Au2 Au -0.34437(3) -0.29486(3) 0.55893(5) 0.0530(2) Uani 1 1 d . . .
Au3 Au -0.13125(2) -0.23996(3) 0.87685(5) 0.04730(19) Uani 1 1 d . . .
S1 S -0.29101(17) -0.42756(17) 0.9114(4) 0.0583(13) Uani 1 1 d . . .
S2 S -0.37571(18) -0.37348(19) 0.6386(4) 0.0650(14) Uani 1 1 d . . .
S3 S -0.18433(16) -0.23826(16) 0.7588(3) 0.0474(10) Uani 1 1 d . . .
C1 C -0.2879(6) -0.3825(6) 0.8287(11) 0.040(4) Uani 1 1 d . . .
N1 N -0.3281(5) -0.3954(5) 0.7706(9) 0.045(3) Uani 1 1 d . . .
C2 C -0.3205(6) -0.3562(7) 0.7128(12) 0.047(4) Uani 1 1 d . . .
N2 N -0.2793(5) -0.3101(5) 0.7055(9) 0.046(3) Uani 1 1 d . . .
C3 C -0.2406(5) -0.3012(5) 0.7668(10) 0.037(4) Uani 1 1 d . . .
N3 N -0.2420(4) -0.3354(4) 0.8304(9) 0.040(3) Uani 1 1 d . . .
P1 P -0.4531(2) -0.57123(19) 0.8562(4) 0.0683(15) Uani 1 1 d . . .
C1A C -0.5005(12) -0.5679(14) 0.948(3) 0.081(17) Uiso 0.50 1 d PD A 1
C1B C -0.4829(19) -0.5518(17) 1.039(3) 0.12(2) Uiso 0.50 1 d PD A 1
H1BA H -0.4475 -0.5362 1.0560 0.142 Uiso 0.50 1 calc PR A 1
C1C C -0.5222(13) -0.5606(14) 1.104(3) 0.090(15) Uiso 0.50 1 d PD A 1
H1CA H -0.5130 -0.5493 1.1655 0.108 Uiso 0.50 1 calc PR A 1
C1D C -0.5752(14) -0.5861(14) 1.078(2) 0.069(11) Uiso 0.50 1 d PD A 1
H1DA H -0.6011 -0.5962 1.1236 0.082 Uiso 0.50 1 calc PR A 1
C1E C -0.5893(14) -0.5964(15) 0.984(2) 0.071(12) Uiso 0.50 1 d PD A 1
H1EA H -0.6235 -0.6064 0.9651 0.085 Uiso 0.50 1 calc PR A 1
C1F C -0.5525(10) -0.5917(12) 0.917(2) 0.039(7) Uiso 0.50 1 d PD A 1
H1FA H -0.5620 -0.6038 0.8555 0.047 Uiso 0.50 1 calc PR A 1
C1A C -0.5040(12) -0.5840(14) 0.933(2) 0.036(8) Uiso 0.50 1 d PD A 2
C1B C -0.495(3) -0.579(2) 1.030(3) 0.16(3) Uiso 0.50 1 d PD A 2
H1BA H -0.4585 -0.5640 1.0315 0.190 Uiso 0.50 1 calc PR A 2
C1C C -0.506(3) -0.583(4) 1.125(3) 0.74(18) Uiso 0.50 1 d PD A 2
H1CA H -0.4882 -0.5778 1.1817 0.886 Uiso 0.50 1 calc PR A 2
C1D C -0.558(3) -0.599(2) 1.098(4) 0.17(3) Uiso 0.50 1 d PD A 2
H1DA H -0.5770 -0.5975 1.1485 0.208 Uiso 0.50 1 calc PR A 2
C1E C -0.590(2) -0.6173(18) 1.019(3) 0.088(15) Uiso 0.50 1 d PD A 2
H1EA H -0.6256 -0.6278 1.0153 0.105 Uiso 0.50 1 calc PR A 2
C1F C -0.5582(14) -0.617(2) 0.945(5) 0.22(4) Uiso 0.50 1 d PD A 2
H1FA H -0.5754 -0.6410 0.8973 0.268 Uiso 0.50 1 calc PR A 2
C1G C -0.4831(11) -0.5640(10) 0.742(2) 0.044(9) Uiso 0.50 1 d PD A 1
C1H C -0.5196(11) -0.6096(14) 0.696(2) 0.065(11) Uiso 0.50 1 d PD A 1
H1HA H -0.5267 -0.6424 0.7180 0.077 Uiso 0.50 1 calc PR A 1
C1I C -0.5454(16) -0.6062(19) 0.616(3) 0.100(16) Uiso 0.50 1 d PD A 1
H1IA H -0.5694 -0.6368 0.5849 0.121 Uiso 0.50 1 calc PR A 1
C1J C -0.5356(18) -0.5574(16) 0.584(4) 0.118(19) Uiso 0.50 1 d PD A 1
H1JA H -0.5540 -0.5553 0.5322 0.141 Uiso 0.50 1 calc PR A 1
C1K C -0.4984(18) -0.512(2) 0.629(3) 0.13(2) Uiso 0.50 1 d PD A 1
H1KA H -0.4901 -0.4787 0.6051 0.157 Uiso 0.50 1 calc PR A 1
C1L C -0.4736(14) -0.5153(12) 0.709(2) 0.060(10) Uiso 0.50 1 d PD A 1
H1LA H -0.4503 -0.4848 0.7419 0.072 Uiso 0.50 1 calc PR A 1
C1G C -0.4733(13) -0.5776(13) 0.751(3) 0.059(11) Uiso 0.50 1 d PD A 2
C1H C -0.5091(14) -0.6239(17) 0.705(3) 0.104(19) Uiso 0.50 1 d PD A 2
H1HA H -0.5218 -0.6563 0.7350 0.125 Uiso 0.50 1 calc PR A 2
C1I C -0.5258(18) -0.621(2) 0.615(3) 0.112(18) Uiso 0.50 1 d PD A 2
H1IA H -0.5499 -0.6525 0.5861 0.134 Uiso 0.50 1 calc PR A 2
C1J C -0.5091(19) -0.5745(17) 0.565(4) 0.13(2) Uiso 0.50 1 d PD A 2
H1JA H -0.5214 -0.5757 0.5044 0.154 Uiso 0.50 1 calc PR A 2
C1K C -0.4741(19) -0.526(2) 0.606(3) 0.13(2) Uiso 0.50 1 d PD A 2
H1KA H -0.4628 -0.4936 0.5781 0.155 Uiso 0.50 1 calc PR A 2
C1L C -0.4583(17) -0.5337(17) 0.694(3) 0.095(16) Uiso 0.50 1 d PD A 2
H1LA H -0.4321 -0.5025 0.7210 0.114 Uiso 0.50 1 calc PR A 2
C1M C -0.4458(15) -0.6312(16) 0.879(3) 0.066(12) Uiso 0.50 1 d PD A 1
C1N C -0.4777(18) -0.6688(18) 0.944(3) 0.14(2) Uiso 0.50 1 d PD A 1
H1NA H -0.5008 -0.6637 0.9821 0.172 Uiso 0.50 1 calc PR A 1
C1O C -0.4742(19) -0.714(2) 0.952(4) 0.13(2) Uiso 0.50 1 d PD A 1
H1OA H -0.4958 -0.7402 0.9949 0.159 Uiso 0.50 1 calc PR A 1
C1P C -0.4394(17) -0.7222(19) 0.897(3) 0.100(16) Uiso 0.50 1 d PD A 1
H1PA H -0.4367 -0.7522 0.9073 0.121 Uiso 0.50 1 calc PR A 1
C1Q C -0.409(2) -0.687(2) 0.828(4) 0.15(3) Uiso 0.50 1 d PD A 1
H1QA H -0.3881 -0.6932 0.7859 0.185 Uiso 0.50 1 calc PR A 1
C1R C -0.411(2) -0.640(3) 0.827(4) 0.22(4) Uiso 0.50 1 d PD A 1
H1RA H -0.3873 -0.6133 0.7879 0.264 Uiso 0.50 1 calc PR A 1
C1M C -0.4572(12) -0.6288(13) 0.840(2) 0.056(10) Uiso 0.50 1 d PD A 2
C1N C -0.4888(13) -0.6750(13) 0.890(3) 0.070(11) Uiso 0.50 1 d PD A 2
H1NA H -0.5117 -0.6724 0.9320 0.084 Uiso 0.50 1 calc PR A 2
C1O C -0.4927(19) -0.7243(16) 0.888(4) 0.14(2) Uiso 0.50 1 d PD A 2
H1OA H -0.5151 -0.7539 0.9232 0.166 Uiso 0.50 1 calc PR A 2
C1P C -0.4556(19) -0.719(2) 0.822(4) 0.13(2) Uiso 0.50 1 d PD A 2
H1PA H -0.4537 -0.7502 0.8174 0.153 Uiso 0.50 1 calc PR A 2
C1Q C -0.420(2) -0.6807(16) 0.761(4) 0.14(2) Uiso 0.50 1 d PD A 2
H1QA H -0.3991 -0.6840 0.7160 0.162 Uiso 0.50 1 calc PR A 2
C1R C -0.4238(15) -0.6358(17) 0.780(3) 0.075(12) Uiso 0.50 1 d PD A 2
H1RA H -0.3999 -0.6057 0.7471 0.090 Uiso 0.50 1 calc PR A 2
P2 P -0.31411(19) -0.21975(19) 0.4748(3) 0.0534(12) Uani 1 1 d . . .
C2A C -0.3324(8) -0.1724(8) 0.5192(12) 0.062(5) Uani 1 1 d . . .
C2B C -0.3079(8) -0.1208(8) 0.4890(15) 0.075(6) Uani 1 1 d . . .
H2BA H -0.2801 -0.1092 0.4466 0.090 Uiso 1 1 calc R . .
C2C C -0.3229(11) -0.0860(9) 0.5187(18) 0.097(8) Uani 1 1 d . . .
H2CA H -0.3066 -0.0515 0.4964 0.117 Uiso 1 1 calc R . .
C2D C -0.3612(12) -0.1033(11) 0.580(2) 0.110(9) Uani 1 1 d . . .
H2DA H -0.3727 -0.0802 0.5982 0.132 Uiso 1 1 calc R . .
C2E C -0.3861(12) -0.1530(16) 0.620(2) 0.155(14) Uani 1 1 d . . .
H2EA H -0.4108 -0.1619 0.6676 0.186 Uiso 1 1 calc R . .
C2F C -0.3723(10) -0.1899(9) 0.5847(19) 0.108(9) Uani 1 1 d . . .
H2FA H -0.3897 -0.2248 0.6053 0.130 Uiso 1 1 calc R . .
C2G C -0.2428(7) -0.1829(7) 0.4643(13) 0.055(5) Uani 1 1 d . . .
C2H C -0.2170(8) -0.1522(8) 0.3905(13) 0.067(5) Uani 1 1 d . . .
H2HA H -0.2362 -0.1485 0.3419 0.080 Uiso 1 1 calc R . .
C2I C -0.1613(9) -0.1252(8) 0.3847(15) 0.082(7) Uani 1 1 d . . .
H2IA H -0.1443 -0.1051 0.3319 0.098 Uiso 1 1 calc R . .
C2J C -0.1329(9) -0.1290(9) 0.4568(19) 0.092(7) Uani 1 1 d . . .
H2JA H -0.0962 -0.1117 0.4534 0.110 Uiso 1 1 calc R . .
C2K C -0.1577(9) -0.1577(9) 0.5326(16) 0.084(7) Uani 1 1 d . . .
H2KA H -0.1379 -0.1593 0.5823 0.101 Uiso 1 1 calc R . .
C2L C -0.2142(10) -0.1861(8) 0.5395(16) 0.085(7) Uani 1 1 d . . .
H2LA H -0.2311 -0.2061 0.5926 0.102 Uiso 1 1 calc R . .
C2M C -0.3362(7) -0.2342(6) 0.3560(12) 0.052(4) Uani 1 1 d . . .
C2N C -0.3320(7) -0.2740(7) 0.3143(14) 0.067(5) Uani 1 1 d . . .
H2NA H -0.3179 -0.2914 0.3479 0.080 Uiso 1 1 calc R . .
C2O C -0.3496(8) -0.2897(8) 0.2169(14) 0.070(6) Uani 1 1 d . . .
H2OA H -0.3462 -0.3164 0.1882 0.084 Uiso 1 1 calc R . .
C2P C -0.3708(8) -0.2645(9) 0.1692(15) 0.081(7) Uani 1 1 d . . .
H2PA H -0.3818 -0.2733 0.1071 0.097 Uiso 1 1 calc R . .
C2Q C -0.3756(10) -0.2267(8) 0.2134(15) 0.085(7) Uani 1 1 d . . .
H2QA H -0.3920 -0.2111 0.1812 0.103 Uiso 1 1 calc R . .
C2R C -0.3576(9) -0.2090(9) 0.3057(15) 0.089(7) Uani 1 1 d . . .
H2RA H -0.3600 -0.1811 0.3319 0.107 Uiso 1 1 calc R . .
P3 P -0.07394(17) -0.23805(18) 0.9846(3) 0.0488(11) Uani 1 1 d . . .
C3A C -0.1024(7) -0.2958(7) 1.0603(12) 0.055(5) Uani 1 1 d . . .
C3B C -0.1493(6) -0.3402(8) 1.0292(13) 0.059(5) Uani 1 1 d . . .
H3BA H -0.1656 -0.3387 0.9740 0.071 Uiso 1 1 calc R . .
C3C C -0.1710(9) -0.3870(9) 1.0834(18) 0.088(7) Uani 1 1 d . . .
H3CA H -0.2029 -0.4164 1.0665 0.106 Uiso 1 1 calc R . .
C3D C -0.1445(10) -0.3881(10) 1.1600(16) 0.092(8) Uani 1 1 d . . .
H3DA H -0.1580 -0.4195 1.1937 0.110 Uiso 1 1 calc R . .
C3E C -0.0983(9) -0.3451(10) 1.1910(16) 0.099(8) Uani 1 1 d . . .
H3EA H -0.0815 -0.3471 1.2452 0.118 Uiso 1 1 calc R . .
C3F C -0.0777(7) -0.2996(8) 1.1400(14) 0.068(6) Uani 1 1 d . . .
H3FA H -0.0463 -0.2704 1.1594 0.082 Uiso 1 1 calc R . .
C3G C -0.0500(7) -0.1839(7) 1.0654(13) 0.052(4) Uani 1 1 d . . .
C3H C -0.0754(8) -0.1871(8) 1.1447(17) 0.085(7) Uani 1 1 d . . .
H3HA H -0.1045 -0.2195 1.1603 0.103 Uiso 1 1 calc R . .
C3I C -0.0610(10) -0.1444(10) 1.2065(18) 0.106(9) Uani 1 1 d . . .
H3IA H -0.0797 -0.1475 1.2614 0.128 Uiso 1 1 calc R . .
C3J C -0.0162(10) -0.0967(9) 1.179(2) 0.091(8) Uani 1 1 d . . .
H3JA H -0.0042 -0.0676 1.2187 0.109 Uiso 1 1 calc R . .
C3K C 0.0096(9) -0.0914(8) 1.0986(18) 0.085(7) Uani 1 1 d . . .
H3KA H 0.0377 -0.0586 1.0813 0.102 Uiso 1 1 calc R . .
C3L C -0.0051(7) -0.1337(7) 1.0426(13) 0.063(5) Uani 1 1 d . . .
H3LA H 0.0142 -0.1303 0.9884 0.075 Uiso 1 1 calc R . .
C3M C -0.0159(6) -0.2318(7) 0.9316(12) 0.048(4) Uani 1 1 d . . .
C3N C 0.0184(7) -0.2462(7) 0.9734(14) 0.065(5) Uani 1 1 d . . .
H3NA H 0.0114 -0.2594 1.0345 0.078 Uiso 1 1 calc R . .
C3O C 0.0616(8) -0.2420(8) 0.9286(16) 0.077(6) Uani 1 1 d . . .
H3OA H 0.0845 -0.2500 0.9603 0.093 Uiso 1 1 calc R . .
C3P C 0.0713(7) -0.2254(7) 0.8346(15) 0.063(5) Uani 1 1 d . . .
H3PA H 0.0996 -0.2239 0.8023 0.075 Uiso 1 1 calc R . .
C3Q C 0.0378(8) -0.2112(7) 0.7903(16) 0.076(6) Uani 1 1 d . . .
H3QA H 0.0446 -0.1993 0.7285 0.091 Uiso 1 1 calc R . .
C3R C -0.0054(7) -0.2144(7) 0.8362(16) 0.071(6) Uani 1 1 d . . .
H3RA H -0.0276 -0.2053 0.8049 0.085 Uiso 1 1 calc R . .
C21 C -0.292(3) -0.516(3) 1.172(7) 0.60(7) Uiso 1 1 d D . .
H21A H -0.2769 -0.5078 1.1094 0.906 Uiso 1 1 calc R . .
H21B H -0.3037 -0.5527 1.1849 0.906 Uiso 1 1 calc R . .
H21C H -0.2653 -0.4944 1.2166 0.906 Uiso 1 1 calc R . .
C22 C -0.3386(18) -0.5062(19) 1.178(5) 0.40(4) Uiso 1 1 d D . .
H22A H -0.3612 -0.5248 1.1245 0.484 Uiso 1 1 calc R . .
H22B H -0.3581 -0.5247 1.2335 0.484 Uiso 1 1 calc R . .
O23 O -0.3354(17) -0.4548(17) 1.180(4) 0.38(2) Uiso 1 1 d D . .
C24 C -0.372(3) -0.452(2) 1.252(5) 0.42(4) Uiso 1 1 d D . .
H24A H -0.3932 -0.4398 1.2204 0.506 Uiso 1 1 calc R . .
H24B H -0.3508 -0.4263 1.2988 0.506 Uiso 1 1 calc R . .
C25 C -0.411(3) -0.507(3) 1.305(6) 0.56(6) Uiso 1 1 d D . .
H25A H -0.4249 -0.4990 1.3607 0.845 Uiso 1 1 calc R . .
H25B H -0.3927 -0.5245 1.3217 0.845 Uiso 1 1 calc R . .
H25C H -0.4403 -0.5287 1.2639 0.845 Uiso 1 1 calc R . .
C31 C -0.5204(18) -0.8328(16) 1.624(3) 0.25(2) Uiso 1 1 d D . .
H31A H -0.5165 -0.8527 1.6744 0.380 Uiso 1 1 calc R . .
H31B H -0.5505 -0.8558 1.5867 0.380 Uiso 1 1 calc R . .
H31C H -0.5253 -0.8053 1.6506 0.380 Uiso 1 1 calc R . .
C32 C -0.469(2) -0.808(2) 1.561(6) 0.50(5) Uiso 1 1 d D . .
H32A H -0.4439 -0.8162 1.5879 0.600 Uiso 1 1 calc R . .
H32B H -0.4784 -0.8233 1.4989 0.600 Uiso 1 1 calc R . .
O33 O -0.443(2) -0.747(3) 1.551(7) 0.82(7) Uiso 1 1 d D . .
C34 C -0.484(4) -0.733(3) 1.543(5) 0.69(8) Uiso 1 1 d D . .
H34A H -0.4846 -0.7170 1.6027 0.831 Uiso 1 1 calc R . .
H34B H -0.5172 -0.7657 1.5387 0.831 Uiso 1 1 calc R . .
C35 C -0.487(3) -0.696(3) 1.466(5) 0.50(5) Uiso 1 1 d D . .
H35A H -0.4522 -0.6668 1.4553 0.752 Uiso 1 1 calc R . .
H35B H -0.5098 -0.6835 1.4871 0.752 Uiso 1 1 calc R . .
H35C H -0.5004 -0.7158 1.4089 0.752 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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 S1 177.68(19) . . ?
P2 Au2 S2 177.47(19) . . ?
P3 Au3 S3 175.52(16) . . ?
C1 S1 Au1 101.5(6) . . ?
C2 S2 Au2 99.0(6) . . ?
C3 S3 Au3 102.7(5) . . ?
N1 C1 N3 125.6(14) . . ?
N1 C1 S1 120.2(11) . . ?
N3 C1 S1 114.2(12) . . ?
C1 N1 C2 113.2(12) . . ?
N2 C2 N1 128.0(14) . . ?
N2 C2 S2 119.4(13) . . ?
N1 C2 S2 112.5(12) . . ?
C2 N2 C3 114.1(13) . . ?
N3 C3 N2 125.7(12) . . ?
N3 C3 S3 119.5(11) . . ?
N2 C3 S3 114.8(11) . . ?
C3 N3 C1 113.3(12) . . ?
C1G P1 C1M 85.2(18) . . ?
C1G P1 C1A 109.9(16) . . ?
C1M P1 C1A 104.7(16) . . ?
C1G P1 C1M 105.0(17) . . ?
C1M P1 C1M 20.0(16) . . ?
C1A P1 C1M 100.2(17) . . ?
C1G P1 C1G 17.1(15) . . ?
C1M P1 C1G 101.1(15) . . ?
C1A P1 C1G 99.6(14) . . ?
C1M P1 C1G 121.1(14) . . ?
C1G P1 C1A 113.8(16) . . ?
C1M P1 C1A 117.2(16) . . ?
C1A P1 C1A 13.4(17) . . ?
C1M P1 C1A 110.3(18) . . ?
C1G P1 C1A 100.6(14) . . ?
C1G P1 Au1 114.3(12) . . ?
C1M P1 Au1 119.4(12) . . ?
C1A P1 Au1 118.4(12) . . ?
C1M P1 Au1 107.2(11) . . ?
C1G P1 Au1 110.5(8) . . ?
C1A P1 Au1 106.1(10) . . ?
C1F C1A C1B 126(5) . . ?
C1F C1A P1 113(3) . . ?
C1B C1A P1 119(3) . . ?
C1A C1B C1C 115(5) . . ?
C1D C1C C1B 121(5) . . ?
C1E C1D C1C 120(4) . . ?
C1D C1E C1F 120(4) . . ?
C1A C1F C1E 116(4) . . ?
C1B C1A C1F 93(5) . . ?
C1B C1A P1 120(3) . . ?
C1F C1A P1 142(3) . . ?
C1C C1B C1A 158(5) . . ?
C1C C1B C1D 47(3) . . ?
C1A C1B C1D 111(4) . . ?
C1C C1B C1F 115(4) . . ?
C1A C1B C1F 44(2) . . ?
C1D C1B C1F 69(3) . . ?
C1B C1C C1D 86(5) . . ?
C1E C1D C1C 140(6) . . ?
C1E C1D C1B 94(5) . . ?
C1C C1D C1B 47(3) . . ?
C1D C1E C1F 107(6) . . ?
C1A C1F C1E 129(5) . . ?
C1A C1F C1B 44(2) . . ?
C1E C1F C1B 89(4) . . ?
C1H C1G C1L 119(3) . . ?
C1H C1G P1 118(2) . . ?
C1L C1G P1 122(2) . . ?
C1I C1H C1G 120(4) . . ?
C1H C1I C1J 120(5) . . ?
C1K C1J C1I 120(5) . . ?
C1J C1K C1L 119(5) . . ?
C1G C1L C1K 121(4) . . ?
C1L C1G C1H 111(4) . . ?
C1L C1G P1 121(3) . . ?
C1H C1G P1 128(3) . . ?
C1G C1H C1I 119(5) . . ?
C1H C1I C1J 125(5) . . ?
C1K C1J C1I 120(6) . . ?
C1L C1K C1J 111(5) . . ?
C1K C1L C1G 134(5) . . ?
C1R C1M C1N 118(5) . . ?
C1R C1M P1 121(4) . . ?
C1N C1M P1 120(4) . . ?
C1M C1N C1O 118(5) . . ?
C1P C1O C1N 122(6) . . ?
C1O C1P C1Q 122(6) . . ?
C1R C1Q C1P 114(7) . . ?
C1Q C1R C1M 126(7) . . ?
C1N C1M C1R 110(4) . . ?
C1N C1M P1 127(3) . . ?
C1R C1M P1 123(3) . . ?
C1M C1N C1O 132(4) . . ?
C1N C1O C1P 105(5) . . ?
C1Q C1P C1O 137(6) . . ?
C1P C1Q C1R 106(5) . . ?
C1M C1R C1Q 130(4) . . ?
C2M P2 C2G 103.7(9) . . ?
C2M P2 C2A 107.3(8) . . ?
C2G P2 C2A 105.3(9) . . ?
C2M P2 Au2 110.6(6) . . ?
C2G P2 Au2 113.4(6) . . ?
C2A P2 Au2 115.7(6) . . ?
C2F C2A C2B 120(2) . . ?
C2F C2A P2 117.7(17) . . ?
C2B C2A P2 122.3(15) . . ?
C2C C2B C2A 123(2) . . ?
C2D C2C C2B 117(3) . . ?
C2C C2D C2E 126(3) . . ?
C2D C2E C2F 117(2) . . ?
C2A C2F C2E 118(2) . . ?
C2H C2G C2L 119.3(19) . . ?
C2H C2G P2 123.9(15) . . ?
C2L C2G P2 116.8(16) . . ?
C2G C2H C2I 121.8(19) . . ?
C2J C2I C2H 119(2) . . ?
C2K C2J C2I 120(2) . . ?
C2J C2K C2L 122(2) . . ?
C2G C2L C2K 118(2) . . ?
C2N C2M C2R 119.3(18) . . ?
C2N C2M P2 115.9(14) . . ?
C2R C2M P2 124.8(16) . . ?
C2M C2N C2O 120.5(19) . . ?
C2P C2O C2N 119(2) . . ?
C2Q C2P C2O 119(2) . . ?
C2P C2Q C2R 124(2) . . ?
C2M C2R C2Q 118(2) . . ?
C3M P3 C3G 104.4(8) . . ?
C3M P3 C3A 108.5(8) . . ?
C3G P3 C3A 103.8(8) . . ?
C3M P3 Au3 112.0(6) . . ?
C3G P3 Au3 114.5(6) . . ?
C3A P3 Au3 113.0(6) . . ?
C3F C3A C3B 119.5(18) . . ?
C3F C3A P3 123.1(14) . . ?
C3B C3A P3 117.0(13) . . ?
C3A C3B C3C 118.8(17) . . ?
C3D C3C C3B 118(2) . . ?
C3C C3D C3E 123(2) . . ?
C3F C3E C3D 118(2) . . ?
C3E C3F C3A 122(2) . . ?
C3H C3G C3L 117.3(18) . . ?
C3H C3G P3 121.6(15) . . ?
C3L C3G P3 120.9(14) . . ?
C3G C3H C3I 124(2) . . ?
C3H C3I C3J 115(2) . . ?
C3K C3J C3I 123(2) . . ?
C3J C3K C3L 120(2) . . ?
C3K C3L C3G 121.0(19) . . ?
C3N C3M C3R 116.8(16) . . ?
C3N C3M P3 125.4(14) . . ?
C3R C3M P3 117.5(13) . . ?
C3O C3N C3M 123.0(19) . . ?
C3N C3O C3P 119.6(18) . . ?
C3Q C3P C3O 119.0(18) . . ?
C3R C3Q C3P 121(2) . . ?
C3Q C3R C3M 119.9(18) . . ?
O23 C22 C21 126(3) . . ?
C22 O23 C24 113(2) . . ?
O23 C24 C25 116(2) . . ?
O33 C32 C31 114(3) . . ?
C34 O33 C32 109(4) . . ?
O33 C34 C35 126(3) . . ?
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 2.262(5) . ?
Au1 S1 2.304(4) . ?
Au2 P2 2.258(5) . ?
Au2 S2 2.304(5) . ?
Au3 P3 2.251(4) . ?
Au3 S3 2.303(4) . ?
S1 C1 1.733(15) . ?
S2 C2 1.778(15) . ?
S3 C3 1.755(13) . ?
C1 N1 1.329(18) . ?
C1 N3 1.360(18) . ?
N1 C2 1.336(19) . ?
C2 N2 1.288(19) . ?
N2 C3 1.346(18) . ?
C3 N3 1.334(17) . ?
P1 C1G 1.58(4) . ?
P1 C1M 1.64(3) . ?
P1 C1A 1.74(3) . ?
P1 C1M 1.90(4) . ?
P1 C1G 1.90(3) . ?
P1 C1A 1.94(5) . ?
C1A C1F 1.390(5) . ?
C1A C1B 1.390(5) . ?
C1B C1C 1.390(5) . ?
C1C C1D 1.391(5) . ?
C1D C1E 1.389(5) . ?
C1E C1F 1.390(5) . ?
C1A C1B 1.390(5) . ?
C1A C1F 1.391(5) . ?
C1B C1C 1.390(5) . ?
C1B C1D 1.89(9) . ?
C1B C1F 2.01(8) . ?
C1C C1D 1.391(5) . ?
C1D C1E 1.389(5) . ?
C1E C1F 1.390(5) . ?
C1G C1H 1.389(5) . ?
C1G C1L 1.390(5) . ?
C1H C1I 1.390(5) . ?
C1I C1J 1.389(5) . ?
C1J C1K 1.389(5) . ?
C1K C1L 1.390(5) . ?
C1G C1L 1.390(5) . ?
C1G C1H 1.390(5) . ?
C1H C1I 1.390(5) . ?
C1I C1J 1.388(5) . ?
C1J C1K 1.390(5) . ?
C1K C1L 1.389(5) . ?
C1M C1R 1.389(5) . ?
C1M C1N 1.388(5) . ?
C1N C1O 1.390(5) . ?
C1O C1P 1.390(5) . ?
C1P C1Q 1.390(5) . ?
C1Q C1R 1.390(5) . ?
C1M C1N 1.389(5) . ?
C1M C1R 1.388(5) . ?
C1N C1O 1.390(5) . ?
C1O C1P 1.387(5) . ?
C1P C1Q 1.391(5) . ?
C1Q C1R 1.391(5) . ?
P2 C2M 1.782(17) . ?
P2 C2G 1.813(19) . ?
P2 C2A 1.830(19) . ?
C2A C2F 1.38(3) . ?
C2A C2B 1.38(2) . ?
C2B C2C 1.36(3) . ?
C2C C2D 1.31(3) . ?
C2D C2E 1.38(4) . ?
C2E C2F 1.42(3) . ?
C2G C2H 1.34(2) . ?
C2G C2L 1.39(2) . ?
C2H C2I 1.41(3) . ?
C2I C2J 1.36(3) . ?
C2J C2K 1.34(3) . ?
C2K C2L 1.43(3) . ?
C2M C2N 1.37(2) . ?
C2M C2R 1.38(2) . ?
C2N C2O 1.47(3) . ?
C2O C2P 1.36(3) . ?
C2P C2Q 1.34(3) . ?
C2Q C2R 1.41(3) . ?
P3 C3M 1.783(16) . ?
P3 C3G 1.792(18) . ?
P3 C3A 1.816(18) . ?
C3A C3F 1.38(2) . ?
C3A C3B 1.41(2) . ?
C3B C3C 1.42(3) . ?
C3C C3D 1.35(3) . ?
C3D C3E 1.38(3) . ?
C3E C3F 1.36(3) . ?
C3G C3H 1.33(3) . ?
C3G C3L 1.43(2) . ?
C3H C3I 1.41(3) . ?
C3I C3J 1.41(3) . ?
C3J C3K 1.34(3) . ?
C3K C3L 1.35(2) . ?
C3M C3N 1.40(2) . ?
C3M C3R 1.43(2) . ?
C3N C3O 1.36(2) . ?
C3O C3P 1.40(3) . ?
C3P C3Q 1.39(2) . ?
C3Q C3R 1.38(2) . ?
C21 C22 1.54(2) . ?
C22 O23 1.46(2) . ?
O23 C24 1.51(2) . ?
C24 C25 1.61(3) . ?
C31 C32 1.58(2) . ?
C32 O33 1.55(4) . ?
O33 C34 1.48(3) . ?
C34 C35 1.55(2) . ?
