#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008691.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_7008691
loop_
_publ_author_name
'Patel, Denish V.'
'Mihalcik, David J.'
'Kreisel, Kevin A.'
'Yap, Glenn P. A.'
'Zakharov, Lev N.'
'Kassel, W. Scott'
'Rheingold, Arnold L.'
'Rabinovich, Daniel'
_publ_section_title
;
 Tris(mercaptoimidazolyl)borate complexes of the coinage metals:
 syntheses and molecular structures of the first gold compounds and
 related copper and silver derivatives.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2410
_journal_page_last               2416
_journal_paper_doi               10.1039/b506046j
_journal_year                    2005
_chemical_formula_sum            'C63 H89 Au2 B2 N12 S6'
_chemical_formula_weight         1622.38
_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                 114.016(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.118(9)
_cell_length_b                   18.662(5)
_cell_length_c                   25.695(7)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.02
_cell_measurement_theta_min      2.35
_cell_volume                     14068(7)
_computing_cell_refinement       'SHELXTL, Sheldrick (2001)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2001)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  'SHELXTL, Sheldrick (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28782
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    4.391
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6520
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0208P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                7432
_reflns_number_total             10079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506046j.txt
_cod_data_source_block           danr067
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008691
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 0.091895(11) 0.433534(17) 1.042244(13) 0.02162(10) Uani 1 1 d . . .
Au2 Au 0.158367(11) 0.412542(18) 0.929171(13) 0.02256(10) Uani 1 1 d . . .
B1 B 0.1746(3) 0.5608(6) 1.0279(4) 0.028(3) Uani 1 1 d . . .
H1 H 0.1724 0.5132 1.0444 0.033 Uiso 1 1 calc R . .
B2 B 0.0696(3) 0.2966(5) 0.9344(3) 0.018(2) Uani 1 1 d . . .
H2A H 0.0657 0.3497 0.9357 0.022 Uiso 1 1 calc R . .
C1 C 0.0897(3) 0.5629(4) 0.9636(3) 0.0178(19) Uani 1 1 d . . .
C2 C 0.1340(3) 0.5842(4) 0.9189(3) 0.027(2) Uani 1 1 d . . .
H2 H 0.1606 0.5915 0.9121 0.033 Uiso 1 1 calc R . .
C3 C 0.0909(3) 0.5864(4) 0.8795(3) 0.025(2) Uani 1 1 d . . .
H3 H 0.0816 0.5955 0.8399 0.030 Uiso 1 1 calc R . .
C4 C 0.0115(3) 0.5691(4) 0.8784(3) 0.025(2) Uani 1 1 d . . .
C5 C -0.0052(3) 0.4980(4) 0.8928(3) 0.031(2) Uani 1 1 d . . .
H5A H 0.0097 0.4581 0.8823 0.046 Uiso 1 1 calc R . .
H5B H -0.0383 0.4943 0.8716 0.046 Uiso 1 1 calc R . .
H5C H 0.0024 0.4961 0.9338 0.046 Uiso 1 1 calc R . .
C6 C -0.0083(3) 0.6336(4) 0.8973(3) 0.028(2) Uani 1 1 d . . .
H6A H 0.0002 0.6310 0.9384 0.042 Uiso 1 1 calc R . .
H6B H -0.0416 0.6332 0.8772 0.042 Uiso 1 1 calc R . .
H6C H 0.0037 0.6779 0.8882 0.042 Uiso 1 1 calc R . .
C7 C -0.0025(3) 0.5724(4) 0.8146(3) 0.030(2) Uani 1 1 d . . .
H7A H 0.0064 0.6188 0.8044 0.045 Uiso 1 1 calc R . .
H7B H -0.0356 0.5667 0.7950 0.045 Uiso 1 1 calc R . .
H7C H 0.0126 0.5338 0.8030 0.045 Uiso 1 1 calc R . .
C8 C 0.1740(3) 0.6919(5) 1.0667(3) 0.021(2) Uani 1 1 d . . .
C9 C 0.1943(3) 0.6027(5) 1.1282(3) 0.026(2) Uani 1 1 d . . .
H9 H 0.1998 0.5556 1.1434 0.032 Uiso 1 1 calc R . .
C10 C 0.2010(3) 0.6613(5) 1.1585(3) 0.035(2) Uani 1 1 d . . .
H10 H 0.2120 0.6641 1.1988 0.041 Uiso 1 1 calc R . .
C11 C 0.1956(3) 0.7957(5) 1.1376(3) 0.029(2) Uani 1 1 d . . .
C12 C 0.2151(3) 0.8005(5) 1.2020(3) 0.045(3) Uani 1 1 d . . .
H12A H 0.1946 0.7766 1.2161 0.068 Uiso 1 1 calc R . .
H12B H 0.2184 0.8510 1.2135 0.068 Uiso 1 1 calc R . .
H12C H 0.2450 0.7771 1.2181 0.068 Uiso 1 1 calc R . .
C13 C 0.2310(3) 0.8259(5) 1.1175(4) 0.047(3) Uani 1 1 d . . .
H13A H 0.2588 0.7968 1.1332 0.071 Uiso 1 1 calc R . .
H13B H 0.2382 0.8755 1.1306 0.071 Uiso 1 1 calc R . .
H13C H 0.2186 0.8246 1.0758 0.071 Uiso 1 1 calc R . .
C14 C 0.1513(3) 0.8351(5) 1.1132(4) 0.043(3) Uani 1 1 d . . .
H14A H 0.1381 0.8307 1.0716 0.065 Uiso 1 1 calc R . .
H14B H 0.1565 0.8858 1.1237 0.065 Uiso 1 1 calc R . .
H14C H 0.1303 0.8147 1.1281 0.065 Uiso 1 1 calc R . .
C15 C 0.2443(3) 0.5066(4) 1.0138(3) 0.021(2) Uani 1 1 d . . .
C16 C 0.2455(3) 0.6240(4) 1.0234(3) 0.023(2) Uani 1 1 d . . .
H16 H 0.2363 0.6716 1.0264 0.028 Uiso 1 1 calc R . .
C17 C 0.2858(3) 0.6045(4) 1.0242(3) 0.029(2) Uani 1 1 d . . .
H17 H 0.3102 0.6358 1.0280 0.034 Uiso 1 1 calc R . .
C18 C 0.3257(3) 0.4890(4) 1.0199(3) 0.023(2) Uani 1 1 d . . .
C19 C 0.3407(3) 0.4349(4) 1.0689(3) 0.029(2) Uani 1 1 d . . .
H19A H 0.3491 0.4603 1.1051 0.043 Uiso 1 1 calc R . .
H19B H 0.3670 0.4077 1.0694 0.043 Uiso 1 1 calc R . .
H19C H 0.3155 0.4018 1.0635 0.043 Uiso 1 1 calc R . .
C20 C 0.3131(3) 0.4524(4) 0.9622(3) 0.031(2) Uani 1 1 d . . .
H20A H 0.2858 0.4229 0.9534 0.047 Uiso 1 1 calc R . .
H20B H 0.3384 0.4221 0.9636 0.047 Uiso 1 1 calc R . .
H20C H 0.3069 0.4890 0.9325 0.047 Uiso 1 1 calc R . .
C21 C 0.3654(3) 0.5391(4) 1.0307(4) 0.032(2) Uani 1 1 d . . .
H21A H 0.3585 0.5705 0.9977 0.049 Uiso 1 1 calc R . .
H21B H 0.3928 0.5109 1.0369 0.049 Uiso 1 1 calc R . .
H21C H 0.3707 0.5682 1.0646 0.049 Uiso 1 1 calc R . .
C22 C 0.0772(3) 0.3168(4) 0.8382(3) 0.022(2) Uani 1 1 d . . .
C23 C 0.0545(3) 0.2081(4) 0.8502(3) 0.025(2) Uani 1 1 d . . .
H23 H 0.0463 0.1680 0.8668 0.030 Uiso 1 1 calc R . .
C24 C 0.0570(3) 0.2095(5) 0.7988(3) 0.032(2) Uani 1 1 d . . .
H24 H 0.0501 0.1710 0.7724 0.039 Uiso 1 1 calc R . .
C25 C 0.0799(3) 0.3000(5) 0.7404(3) 0.026(2) Uani 1 1 d . . .
C26 C 0.0483(3) 0.3609(4) 0.7101(3) 0.032(2) Uani 1 1 d . . .
H26A H 0.0166 0.3459 0.6991 0.048 Uiso 1 1 calc R . .
H26B H 0.0530 0.3741 0.6760 0.048 Uiso 1 1 calc R . .
H26C H 0.0548 0.4024 0.7357 0.048 Uiso 1 1 calc R . .
C27 C 0.1301(3) 0.3200(5) 0.7601(3) 0.038(3) Uani 1 1 d . . .
H27A H 0.1380 0.3572 0.7895 0.057 Uiso 1 1 calc R . .
H27B H 0.1356 0.3380 0.7276 0.057 Uiso 1 1 calc R . .
H27C H 0.1490 0.2775 0.7759 0.057 Uiso 1 1 calc R . .
C28 C 0.0691(3) 0.2363(4) 0.6995(3) 0.035(2) Uani 1 1 d . . .
H28A H 0.0881 0.1954 0.7191 0.052 Uiso 1 1 calc R . .
H28B H 0.0753 0.2493 0.6664 0.052 Uiso 1 1 calc R . .
H28C H 0.0369 0.2233 0.6868 0.052 Uiso 1 1 calc R . .
C29 C 0.0340(3) 0.1937(4) 0.9737(3) 0.020(2) Uani 1 1 d . . .
C30 C -0.0014(3) 0.2994(5) 0.9534(3) 0.023(2) Uani 1 1 d . . .
H30 H -0.0093 0.3469 0.9397 0.027 Uiso 1 1 calc R . .
C31 C -0.0221(3) 0.2602(4) 0.9794(3) 0.021(2) Uani 1 1 d . . .
H31 H -0.0474 0.2744 0.9871 0.026 Uiso 1 1 calc R . .
C32 C -0.0108(3) 0.1353(4) 1.0247(3) 0.023(2) Uani 1 1 d . . .
C33 C 0.0311(3) 0.1098(4) 1.0740(3) 0.035(2) Uani 1 1 d . . .
H33A H 0.0521 0.0879 1.0597 0.052 Uiso 1 1 calc R . .
H33B H 0.0224 0.0744 1.0959 0.052 Uiso 1 1 calc R . .
H33C H 0.0461 0.1506 1.0985 0.052 Uiso 1 1 calc R . .
C34 C -0.0347(3) 0.0770(4) 0.9812(4) 0.035(2) Uani 1 1 d . . .
H34A H -0.0643 0.0947 0.9541 0.052 Uiso 1 1 calc R . .
H34B H -0.0392 0.0346 1.0009 0.052 Uiso 1 1 calc R . .
H34C H -0.0158 0.0641 0.9607 0.052 Uiso 1 1 calc R . .
C35 C -0.0446(3) 0.1652(5) 1.0482(4) 0.038(2) Uani 1 1 d . . .
H35A H -0.0302 0.2045 1.0748 0.056 Uiso 1 1 calc R . .
H35B H -0.0532 0.1270 1.0682 0.056 Uiso 1 1 calc R . .
H35C H -0.0719 0.1831 1.0166 0.056 Uiso 1 1 calc R . .
C36 C 0.1367(3) 0.2850(4) 1.0344(3) 0.0169(19) Uani 1 1 d . . .
C37 C 0.1518(3) 0.2481(4) 0.9621(3) 0.021(2) Uani 1 1 d . . .
H37 H 0.1486 0.2384 0.9244 0.026 Uiso 1 1 calc R . .
C38 C 0.1895(3) 0.2365(4) 1.0106(3) 0.025(2) Uani 1 1 d . . .
H38 H 0.2172 0.2156 1.0131 0.030 Uiso 1 1 calc R . .
C39 C 0.2132(3) 0.2582(5) 1.1167(3) 0.031(2) Uani 1 1 d . . .
C40 C 0.2198(3) 0.3331(5) 1.1407(3) 0.040(3) Uani 1 1 d . . .
H40A H 0.2290 0.3649 1.1169 0.059 Uiso 1 1 calc R . .
H40B H 0.2436 0.3327 1.1796 0.059 Uiso 1 1 calc R . .
H40C H 0.1912 0.3503 1.1413 0.059 Uiso 1 1 calc R . .
C41 C 0.2592(3) 0.2304(6) 1.1194(4) 0.056(3) Uani 1 1 d . . .
H41A H 0.2551 0.1821 1.1029 0.083 Uiso 1 1 calc R . .
H41B H 0.2813 0.2287 1.1591 0.083 Uiso 1 1 calc R . .
H41C H 0.2703 0.2625 1.0977 0.083 Uiso 1 1 calc R . .
C42 C 0.1951(3) 0.2064(5) 1.1486(3) 0.044(3) Uani 1 1 d . . .
H42A H 0.1677 0.2266 1.1506 0.065 Uiso 1 1 calc R . .
H42B H 0.2184 0.1989 1.1872 0.065 Uiso 1 1 calc R . .
H42C H 0.1877 0.1605 1.1283 0.065 Uiso 1 1 calc R . .
C43 C -0.0217(4) 0.0162(6) 0.7858(5) 0.062(3) Uani 1 1 d . . .
H43 H -0.0367 0.0175 0.8109 0.075 Uiso 1 1 calc R . .
C44 C -0.0466(4) 0.0147(6) 0.7289(6) 0.065(3) Uani 1 1 d . . .
H44 H -0.0789 0.0127 0.7143 0.079 Uiso 1 1 calc R . .
C45 C -0.0253(4) 0.0160(5) 0.6923(5) 0.059(3) Uani 1 1 d . . .
H45 H -0.0427 0.0167 0.6523 0.070 Uiso 1 1 calc R . .
C46 C 0.8672(5) 0.2802(7) 0.2106(9) 0.095(5) Uani 1 1 d . . .
H46 H 0.8431 0.3117 0.2078 0.114 Uiso 1 1 calc R . .
C47 C 0.9006(7) 0.2625(10) 0.2634(7) 0.115(7) Uani 1 1 d . . .
H47 H 0.9003 0.2804 0.2978 0.138 Uiso 1 1 calc R . .
C48 C 0.9355(6) 0.2158(10) 0.2629(7) 0.121(6) Uani 1 1 d . . .
H48 H 0.9590 0.1998 0.2975 0.145 Uiso 1 1 calc R . .
C49 C 0.9345(5) 0.1943(9) 0.2106(8) 0.108(6) Uani 1 1 d . . .
H49 H 0.9587 0.1657 0.2098 0.130 Uiso 1 1 calc R . .
C50 C 0.9014(7) 0.2120(11) 0.1630(10) 0.129(8) Uani 1 1 d . . .
H50 H 0.9012 0.1950 0.1281 0.154 Uiso 1 1 calc R . .
C51 C 0.8691(7) 0.2523(10) 0.1628(7) 0.113(6) Uani 1 1 d . . .
H51 H 0.8450 0.2632 0.1272 0.136 Uiso 1 1 calc R . .
C52 C -0.1434(6) -0.0706(12) 0.7801(8) 0.097(6) Uani 1 1 d . . .
H52 H -0.1297 -0.1065 0.8081 0.117 Uiso 1 1 calc R . .
C53 C -0.1384(6) -0.0045(15) 0.7939(8) 0.111(8) Uani 1 1 d . . .
H53A H -0.1225 0.0065 0.8332 0.133 Uiso 1 1 calc R . .
C54 C -0.1528(8) 0.0478(10) 0.7597(13) 0.121(10) Uani 1 1 d . . .
H54 H -0.1464 0.0957 0.7730 0.145 Uiso 1 1 calc R . .
C55 C -0.1772(6) 0.0341(13) 0.7043(9) 0.105(7) Uani 1 1 d . . .
H55 H -0.1879 0.0727 0.6781 0.126 Uiso 1 1 calc R . .
C56 C -0.1870(4) -0.0353(14) 0.6849(6) 0.090(6) Uani 1 1 d . . .
H56 H -0.2055 -0.0463 0.6462 0.108 Uiso 1 1 calc R . .
C57 C -0.1679(6) -0.0888(7) 0.7262(9) 0.086(5) Uani 1 1 d . . .
H57 H -0.1725 -0.1379 0.7156 0.103 Uiso 1 1 calc R . .
C58 C 0.2342(4) 0.5127(6) 0.3021(5) 0.057(3) Uani 1 1 d . . .
H58 H 0.2638 0.5313 0.3238 0.068 Uiso 1 1 calc R . .
C59 C 0.2223(4) 0.4899(6) 0.2478(5) 0.061(4) Uani 1 1 d . . .
H59 H 0.2438 0.4921 0.2311 0.073 Uiso 1 1 calc R . .
C60 C 0.1792(4) 0.4636(6) 0.2167(5) 0.065(3) Uani 1 1 d . . .
H60 H 0.1708 0.4478 0.1787 0.077 Uiso 1 1 calc R . .
C61 C 0.1491(4) 0.4605(6) 0.2407(5) 0.064(3) Uani 1 1 d . . .
H61 H 0.1191 0.4433 0.2193 0.076 Uiso 1 1 calc R . .
C62 C 0.1612(4) 0.4817(6) 0.2949(5) 0.066(4) Uani 1 1 d . . .
H62 H 0.1401 0.4778 0.3121 0.080 Uiso 1 1 calc R . .
C63 C 0.2028(5) 0.5082(6) 0.3248(5) 0.060(3) Uani 1 1 d . . .
H63 H 0.2105 0.5243 0.3627 0.071 Uiso 1 1 calc R . .
N1 N 0.0624(2) 0.5730(3) 0.9071(2) 0.0172(15) Uani 1 1 d . . .
N2 N 0.1331(2) 0.5699(3) 0.9703(3) 0.0182(16) Uani 1 1 d . . .
N3 N 0.1783(2) 0.6190(3) 1.0712(3) 0.0210(16) Uani 1 1 d . . .
N4 N 0.1890(2) 0.7182(3) 1.1208(3) 0.0218(17) Uani 1 1 d . . .
N5 N 0.2197(2) 0.5629(3) 1.0176(3) 0.0218(16) Uani 1 1 d . . .
N6 N 0.2858(2) 0.5310(4) 1.0185(2) 0.0200(16) Uani 1 1 d . . .
N7 N 0.0660(2) 0.2758(4) 0.8742(3) 0.0216(16) Uani 1 1 d . . .
N8 N 0.0715(2) 0.2775(4) 0.7918(3) 0.0232(17) Uani 1 1 d . . .
N9 N 0.0334(2) 0.2593(3) 0.9496(2) 0.0168(16) Uani 1 1 d . . .
N10 N 0.0003(2) 0.1950(3) 0.9930(3) 0.0220(17) Uani 1 1 d . . .
N11 N 0.1191(2) 0.2763(3) 0.9774(3) 0.0203(16) Uani 1 1 d . . .
N12 N 0.1802(2) 0.2606(4) 1.0558(3) 0.0268(18) Uani 1 1 d . . .
S1 S 0.07230(7) 0.55088(11) 1.01854(8) 0.0220(5) Uani 1 1 d . . .
S2 S 0.15377(7) 0.73714(12) 1.00382(8) 0.0271(6) Uani 1 1 d . . .
S3 S 0.22717(7) 0.41736(11) 1.00619(9) 0.0252(5) Uani 1 1 d . . .
S4 S 0.09141(7) 0.40709(12) 0.84883(8) 0.0260(5) Uani 1 1 d . . .
S5 S 0.06822(7) 0.12549(12) 0.97445(9) 0.0287(6) Uani 1 1 d . . .
S6 S 0.10695(8) 0.31688(12) 1.07230(8) 0.0265(6) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
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
S1 Au1 S6 173.51(7) . . ?
S1 Au1 H2A 108.4 . . ?
S6 Au1 H2A 75.6 . . ?
S1 Au1 H1 70.7 . . ?
S6 Au1 H1 114.0 . . ?
H2A Au1 H1 101.5 . . ?
S3 Au2 S4 176.94(8) . . ?
S3 Au2 H2A 123.3 . . ?
S4 Au2 H2A 59.4 . . ?
S3 Au2 H1 58.9 . . ?
S4 Au2 H1 123.7 . . ?
H2A Au2 H1 87.4 . . ?
N3 B1 N2 113.6(7) . . ?
N3 B1 N5 107.5(7) . . ?
N2 B1 N5 109.3(6) . . ?
N9 B2 N7 112.5(6) . . ?
N9 B2 N11 111.4(6) . . ?
N7 B2 N11 106.5(6) . . ?
N2 C1 N1 107.8(6) . . ?
N2 C1 S1 124.9(6) . . ?
N1 C1 S1 127.1(6) . . ?
C3 C2 N2 108.4(7) . . ?
C2 C3 N1 107.4(7) . . ?
N1 C4 C7 108.3(6) . . ?
N1 C4 C6 108.6(6) . . ?
C7 C4 C6 109.4(7) . . ?
N1 C4 C5 110.0(6) . . ?
C7 C4 C5 108.5(7) . . ?
C6 C4 C5 111.9(7) . . ?
N4 C8 N3 107.0(7) . . ?
N4 C8 S2 129.0(7) . . ?
N3 C8 S2 124.1(6) . . ?
C10 C9 N3 110.5(8) . . ?
C9 C10 N4 107.1(7) . . ?
C14 C11 N4 110.8(7) . . ?
C14 C11 C12 109.3(7) . . ?
N4 C11 C12 108.6(7) . . ?
C14 C11 C13 112.7(8) . . ?
N4 C11 C13 107.0(7) . . ?
C12 C11 C13 108.2(7) . . ?
N5 C15 N6 108.3(7) . . ?
N5 C15 S3 126.2(6) . . ?
N6 C15 S3 125.5(6) . . ?
C17 C16 N5 108.2(7) . . ?
C16 C17 N6 108.1(7) . . ?
N6 C18 C21 109.5(6) . . ?
N6 C18 C20 109.0(6) . . ?
C21 C18 C20 108.9(7) . . ?
N6 C18 C19 110.2(6) . . ?
C21 C18 C19 107.3(6) . . ?
C20 C18 C19 111.9(7) . . ?
N8 C22 N7 108.6(7) . . ?
N8 C22 S4 126.8(6) . . ?
N7 C22 S4 124.4(6) . . ?
C24 C23 N7 107.7(7) . . ?
C23 C24 N8 107.4(7) . . ?
C26 C25 N8 109.8(6) . . ?
C26 C25 C27 112.6(7) . . ?
N8 C25 C27 108.5(6) . . ?
C26 C25 C28 108.3(7) . . ?
N8 C25 C28 108.2(7) . . ?
C27 C25 C28 109.3(7) . . ?
N10 C29 N9 106.3(7) . . ?
N10 C29 S5 128.6(6) . . ?
N9 C29 S5 124.9(6) . . ?
C31 C30 N9 108.7(7) . . ?
C30 C31 N10 107.1(7) . . ?
C33 C32 N10 111.3(6) . . ?
C33 C32 C34 113.7(7) . . ?
N10 C32 C34 106.9(6) . . ?
C33 C32 C35 108.4(7) . . ?
N10 C32 C35 107.7(6) . . ?
C34 C32 C35 108.7(7) . . ?
N11 C36 N12 107.9(7) . . ?
N11 C36 S6 124.9(6) . . ?
N12 C36 S6 127.1(6) . . ?
C38 C37 N11 107.4(7) . . ?
C37 C38 N12 107.6(7) . . ?
N12 C39 C40 108.9(6) . . ?
N12 C39 C42 108.6(7) . . ?
C40 C39 C42 112.8(7) . . ?
N12 C39 C41 108.5(7) . . ?
C40 C39 C41 108.8(8) . . ?
C42 C39 C41 109.3(8) . . ?
C44 C43 C45 120.6(11) . 2_556 ?
C43 C44 C45 120.1(10) . . ?
C44 C45 C43 119.3(10) . 2_556 ?
C51 C46 C47 119.5(16) . . ?
C46 C47 C48 115.8(15) . . ?
C49 C48 C47 118.5(15) . . ?
C50 C49 C48 121.8(18) . . ?
C51 C50 C49 120(2) . . ?
C50 C51 C46 124(2) . . ?
C53 C52 C57 119.5(17) . . ?
C54 C53 C52 126(2) . . ?
C53 C54 C55 119(2) . . ?
C54 C55 C56 120.8(17) . . ?
C55 C56 C57 115.4(13) . . ?
C52 C57 C56 119.9(14) . . ?
C59 C58 C63 118.3(11) . . ?
C58 C59 C60 120.4(10) . . ?
C61 C60 C59 119.4(11) . . ?
C60 C61 C62 120.3(12) . . ?
C63 C62 C61 120.3(11) . . ?
C62 C63 C58 121.3(11) . . ?
C1 N1 C3 107.3(6) . . ?
C1 N1 C4 127.8(6) . . ?
C3 N1 C4 124.9(6) . . ?
C1 N2 C2 109.1(7) . . ?
C1 N2 B1 124.0(7) . . ?
C2 N2 B1 126.8(7) . . ?
C8 N3 C9 106.9(6) . . ?
C8 N3 B1 132.2(7) . . ?
C9 N3 B1 120.3(7) . . ?
C8 N4 C10 108.5(7) . . ?
C8 N4 C11 126.3(7) . . ?
C10 N4 C11 125.0(7) . . ?
C15 N5 C16 108.1(7) . . ?
C15 N5 B1 126.9(7) . . ?
C16 N5 B1 123.7(7) . . ?
C15 N6 C17 107.4(7) . . ?
C15 N6 C18 128.8(7) . . ?
C17 N6 C18 123.8(7) . . ?
C22 N7 C23 107.9(6) . . ?
C22 N7 B2 127.3(7) . . ?
C23 N7 B2 124.6(7) . . ?
C22 N8 C24 108.4(7) . . ?
C22 N8 C25 127.8(7) . . ?
C24 N8 C25 123.8(7) . . ?
C29 N9 C30 108.4(7) . . ?
C29 N9 B2 130.4(7) . . ?
C30 N9 B2 119.4(7) . . ?
C29 N10 C31 109.5(7) . . ?
C29 N10 C32 125.6(7) . . ?
C31 N10 C32 124.9(7) . . ?
C36 N11 C37 109.2(6) . . ?
C36 N11 B2 126.3(6) . . ?
C37 N11 B2 124.4(6) . . ?
C36 N12 C38 107.8(6) . . ?
C36 N12 C39 127.7(7) . . ?
C38 N12 C39 124.5(7) . . ?
C1 S1 Au1 101.3(3) . . ?
C15 S3 Au2 106.5(3) . . ?
C22 S4 Au2 105.9(3) . . ?
C36 S6 Au1 103.1(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 S1 2.291(2) . ?
Au1 S6 2.295(2) . ?
Au1 H2A 2.9637 . ?
Au1 H1 2.9638 . ?
Au2 S3 2.291(2) . ?
Au2 S4 2.299(2) . ?
Au2 H2A 3.2665 . ?
Au2 H1 3.3779 . ?
B1 N3 1.524(11) . ?
B1 N2 1.546(11) . ?
B1 N5 1.576(11) . ?
B2 N9 1.536(10) . ?
B2 N7 1.552(10) . ?
B2 N11 1.570(10) . ?
C1 N2 1.339(9) . ?
C1 N1 1.369(9) . ?
C1 S1 1.731(7) . ?
C2 C3 1.342(10) . ?
C2 N2 1.360(9) . ?
C3 N1 1.390(9) . ?
C4 N1 1.498(9) . ?
C4 C7 1.516(10) . ?
C4 C6 1.531(10) . ?
C4 C5 1.531(11) . ?
C8 N4 1.364(9) . ?
C8 N3 1.368(9) . ?
C8 S2 1.701(8) . ?
C9 C10 1.307(11) . ?
C9 N3 1.374(9) . ?
C10 N4 1.382(10) . ?
C11 C14 1.494(11) . ?
C11 N4 1.499(10) . ?
C11 C12 1.514(10) . ?
C11 C13 1.536(11) . ?
C15 N5 1.341(9) . ?
C15 N6 1.366(9) . ?
C15 S3 1.740(8) . ?
C16 C17 1.335(10) . ?
C16 N5 1.381(9) . ?
C17 N6 1.380(9) . ?
C18 N6 1.491(9) . ?
C18 C21 1.513(10) . ?
C18 C20 1.530(10) . ?
C18 C19 1.531(10) . ?
C22 N8 1.348(9) . ?
C22 N7 1.355(9) . ?
C22 S4 1.738(8) . ?
C23 C24 1.357(11) . ?
C23 N7 1.390(9) . ?
C24 N8 1.387(10) . ?
C25 C26 1.510(10) . ?
C25 N8 1.512(9) . ?
C25 C27 1.528(11) . ?
C25 C28 1.531(11) . ?
C29 N10 1.360(9) . ?
C29 N9 1.369(9) . ?
C29 S5 1.677(8) . ?
C30 C31 1.336(10) . ?
C30 N9 1.381(9) . ?
C31 N10 1.383(9) . ?
C32 C33 1.500(10) . ?
C32 N10 1.507(9) . ?
C32 C34 1.526(11) . ?
C32 C35 1.546(10) . ?
C36 N11 1.347(9) . ?
C36 N12 1.356(9) . ?
C36 S6 1.724(8) . ?
C37 C38 1.356(10) . ?
C37 N11 1.367(9) . ?
C38 N12 1.386(9) . ?
C39 N12 1.491(9) . ?
C39 C40 1.508(11) . ?
C39 C42 1.526(11) . ?
C39 C41 1.538(12) . ?
C43 C44 1.350(13) . ?
C43 C45 1.379(14) 2_556 ?
C44 C45 1.369(14) . ?
C45 C43 1.379(14) 2_556 ?
C46 C51 1.358(18) . ?
C46 C47 1.384(19) . ?
C47 C48 1.42(2) . ?
C48 C49 1.389(19) . ?
C49 C50 1.29(2) . ?
C50 C51 1.28(2) . ?
C52 C53 1.276(19) . ?
C52 C57 1.328(18) . ?
C53 C54 1.27(2) . ?
C54 C55 1.34(2) . ?
C55 C56 1.38(2) . ?
C56 C57 1.402(18) . ?
C58 C59 1.357(14) . ?
C58 C63 1.359(14) . ?
C59 C60 1.376(14) . ?
C60 C61 1.343(14) . ?
C61 C62 1.344(14) . ?
C62 C63 1.335(14) . ?
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
N2 C2 C3 N1 -0.1(9) . . . . ?
N3 C9 C10 N4 0.1(10) . . . . ?
N5 C16 C17 N6 0.3(9) . . . . ?
N7 C23 C24 N8 1.8(9) . . . . ?
N9 C30 C31 N10 0.9(8) . . . . ?
N11 C37 C38 N12 -2.4(9) . . . . ?
C45 C43 C44 C45 -2.8(16) 2_556 . . . ?
C43 C44 C45 C43 2.4(15) . . . 2_556 ?
C51 C46 C47 C48 1(2) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C48 C49 C50 -4(3) . . . . ?
C48 C49 C50 C51 2(3) . . . . ?
C49 C50 C51 C46 2(3) . . . . ?
C47 C46 C51 C50 -3(3) . . . . ?
C57 C52 C53 C54 -4(3) . . . . ?
C52 C53 C54 C55 3(3) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C54 C55 C56 C57 -3(2) . . . . ?
C53 C52 C57 C56 2(2) . . . . ?
C55 C56 C57 C52 2(2) . . . . ?
C63 C58 C59 C60 0.5(16) . . . . ?
C58 C59 C60 C61 -0.2(18) . . . . ?
C59 C60 C61 C62 -1.2(18) . . . . ?
C60 C61 C62 C63 2.2(19) . . . . ?
C61 C62 C63 C58 -1.8(18) . . . . ?
C59 C58 C63 C62 0.5(17) . . . . ?
N2 C1 N1 C3 -0.1(8) . . . . ?
S1 C1 N1 C3 175.0(6) . . . . ?
N2 C1 N1 C4 178.7(7) . . . . ?
S1 C1 N1 C4 -6.2(11) . . . . ?
C2 C3 N1 C1 0.1(9) . . . . ?
C2 C3 N1 C4 -178.7(7) . . . . ?
C7 C4 N1 C1 -171.2(7) . . . . ?
C6 C4 N1 C1 70.1(9) . . . . ?
C5 C4 N1 C1 -52.7(10) . . . . ?
C7 C4 N1 C3 7.4(10) . . . . ?
C6 C4 N1 C3 -111.3(8) . . . . ?
C5 C4 N1 C3 125.9(8) . . . . ?
N1 C1 N2 C2 0.0(8) . . . . ?
S1 C1 N2 C2 -175.1(6) . . . . ?
N1 C1 N2 B1 -178.7(7) . . . . ?
S1 C1 N2 B1 6.2(11) . . . . ?
C3 C2 N2 C1 0.0(9) . . . . ?
C3 C2 N2 B1 178.7(7) . . . . ?
N3 B1 N2 C1 -67.2(10) . . . . ?
N5 B1 N2 C1 172.7(7) . . . . ?
N3 B1 N2 C2 114.4(8) . . . . ?
N5 B1 N2 C2 -5.8(11) . . . . ?
N4 C8 N3 C9 2.2(8) . . . . ?
S2 C8 N3 C9 -178.2(6) . . . . ?
N4 C8 N3 B1 -168.9(8) . . . . ?
S2 C8 N3 B1 10.7(12) . . . . ?
C10 C9 N3 C8 -1.5(10) . . . . ?
C10 C9 N3 B1 170.9(8) . . . . ?
N2 B1 N3 C8 -45.3(12) . . . . ?
N5 B1 N3 C8 75.9(10) . . . . ?
N2 B1 N3 C9 144.6(7) . . . . ?
N5 B1 N3 C9 -94.2(8) . . . . ?
N3 C8 N4 C10 -2.1(9) . . . . ?
S2 C8 N4 C10 178.3(6) . . . . ?
N3 C8 N4 C11 172.8(7) . . . . ?
S2 C8 N4 C11 -6.8(12) . . . . ?
C9 C10 N4 C8 1.3(10) . . . . ?
C9 C10 N4 C11 -173.7(7) . . . . ?
C14 C11 N4 C8 63.0(10) . . . . ?
C12 C11 N4 C8 -176.9(7) . . . . ?
C13 C11 N4 C8 -60.3(10) . . . . ?
C14 C11 N4 C10 -122.9(8) . . . . ?
C12 C11 N4 C10 -2.8(11) . . . . ?
C13 C11 N4 C10 113.8(9) . . . . ?
N6 C15 N5 C16 1.4(8) . . . . ?
S3 C15 N5 C16 179.8(6) . . . . ?
N6 C15 N5 B1 -165.7(7) . . . . ?
S3 C15 N5 B1 12.7(11) . . . . ?
C17 C16 N5 C15 -1.1(9) . . . . ?
C17 C16 N5 B1 166.5(7) . . . . ?
N3 B1 N5 C15 137.0(8) . . . . ?
N2 B1 N5 C15 -99.2(9) . . . . ?
N3 B1 N5 C16 -28.3(10) . . . . ?
N2 B1 N5 C16 95.5(9) . . . . ?
N5 C15 N6 C17 -1.2(8) . . . . ?
S3 C15 N6 C17 -179.6(6) . . . . ?
N5 C15 N6 C18 176.6(7) . . . . ?
S3 C15 N6 C18 -1.8(11) . . . . ?
C16 C17 N6 C15 0.5(9) . . . . ?
C16 C17 N6 C18 -177.4(7) . . . . ?
C21 C18 N6 C15 -175.1(7) . . . . ?
C20 C18 N6 C15 65.8(10) . . . . ?
C19 C18 N6 C15 -57.4(10) . . . . ?
C21 C18 N6 C17 2.3(10) . . . . ?
C20 C18 N6 C17 -116.7(8) . . . . ?
C19 C18 N6 C17 120.1(8) . . . . ?
N8 C22 N7 C23 2.0(9) . . . . ?
S4 C22 N7 C23 176.8(6) . . . . ?
N8 C22 N7 B2 176.6(7) . . . . ?
S4 C22 N7 B2 -8.6(11) . . . . ?
C24 C23 N7 C22 -2.4(9) . . . . ?
C24 C23 N7 B2 -177.1(7) . . . . ?
N9 B2 N7 C22 149.7(7) . . . . ?
N11 B2 N7 C22 -87.9(9) . . . . ?
N9 B2 N7 C23 -36.6(10) . . . . ?
N11 B2 N7 C23 85.8(9) . . . . ?
N7 C22 N8 C24 -0.9(9) . . . . ?
S4 C22 N8 C24 -175.6(6) . . . . ?
N7 C22 N8 C25 -179.6(7) . . . . ?
S4 C22 N8 C25 5.7(12) . . . . ?
C23 C24 N8 C22 -0.6(9) . . . . ?
C23 C24 N8 C25 178.2(7) . . . . ?
C26 C25 N8 C22 -62.7(10) . . . . ?
C27 C25 N8 C22 60.7(10) . . . . ?
C28 C25 N8 C22 179.2(7) . . . . ?
C26 C25 N8 C24 118.7(8) . . . . ?
C27 C25 N8 C24 -117.8(8) . . . . ?
C28 C25 N8 C24 0.7(10) . . . . ?
N10 C29 N9 C30 -1.4(8) . . . . ?
S5 C29 N9 C30 175.4(6) . . . . ?
N10 C29 N9 B2 162.7(7) . . . . ?
S5 C29 N9 B2 -20.5(11) . . . . ?
C31 C30 N9 C29 0.3(8) . . . . ?
C31 C30 N9 B2 -165.8(6) . . . . ?
N7 B2 N9 C29 86.7(9) . . . . ?
N11 B2 N9 C29 -32.9(11) . . . . ?
N7 B2 N9 C30 -110.6(8) . . . . ?
N11 B2 N9 C30 129.8(7) . . . . ?
N9 C29 N10 C31 2.0(8) . . . . ?
S5 C29 N10 C31 -174.7(6) . . . . ?
N9 C29 N10 C32 -177.6(6) . . . . ?
S5 C29 N10 C32 5.8(11) . . . . ?
C30 C31 N10 C29 -1.8(8) . . . . ?
C30 C31 N10 C32 177.8(7) . . . . ?
C33 C32 N10 C29 50.6(10) . . . . ?
C34 C32 N10 C29 -74.1(9) . . . . ?
C35 C32 N10 C29 169.2(7) . . . . ?
C33 C32 N10 C31 -128.9(7) . . . . ?
C34 C32 N10 C31 106.4(8) . . . . ?
C35 C32 N10 C31 -10.2(10) . . . . ?
N12 C36 N11 C37 -1.6(9) . . . . ?
S6 C36 N11 C37 -178.2(6) . . . . ?
N12 C36 N11 B2 179.8(7) . . . . ?
S6 C36 N11 B2 3.2(11) . . . . ?
C38 C37 N11 C36 2.5(9) . . . . ?
C38 C37 N11 B2 -178.9(7) . . . . ?
N9 B2 N11 C36 -56.6(10) . . . . ?
N7 B2 N11 C36 -179.7(7) . . . . ?
N9 B2 N11 C37 125.1(7) . . . . ?
N7 B2 N11 C37 2.0(10) . . . . ?
N11 C36 N12 C38 0.1(9) . . . . ?
S6 C36 N12 C38 176.6(6) . . . . ?
N11 C36 N12 C39 -179.2(7) . . . . ?
S6 C36 N12 C39 -2.7(12) . . . . ?
C37 C38 N12 C36 1.4(9) . . . . ?
C37 C38 N12 C39 -179.3(7) . . . . ?
C40 C39 N12 C36 -58.3(11) . . . . ?
C42 C39 N12 C36 64.8(10) . . . . ?
C41 C39 N12 C36 -176.5(8) . . . . ?
C40 C39 N12 C38 122.5(8) . . . . ?
C42 C39 N12 C38 -114.4(9) . . . . ?
C41 C39 N12 C38 4.3(11) . . . . ?
N2 C1 S1 Au1 -74.6(7) . . . . ?
N1 C1 S1 Au1 111.1(7) . . . . ?
S6 Au1 S1 C1 -170.0(7) . . . . ?
H2A Au1 S1 C1 -42.9 . . . . ?
H1 Au1 S1 C1 53.2 . . . . ?
N5 C15 S3 Au2 53.2(7) . . . . ?
N6 C15 S3 Au2 -128.7(6) . . . . ?
S4 Au2 S3 C15 86.5(15) . . . . ?
H2A Au2 S3 C15 -122.8 . . . . ?
H1 Au2 S3 C15 -60.2 . . . . ?
N8 C22 S4 Au2 -120.9(7) . . . . ?
N7 C22 S4 Au2 65.2(7) . . . . ?
S3 Au2 S4 C22 89.5(15) . . . . ?
H2A Au2 S4 C22 -62.1 . . . . ?
H1 Au2 S4 C22 -124.8 . . . . ?
N11 C36 S6 Au1 -66.5(7) . . . . ?
N12 C36 S6 Au1 117.6(7) . . . . ?
S1 Au1 S6 C36 176.4(7) . . . . ?
H2A Au1 S6 C36 47.8 . . . . ?
H1 Au1 S6 C36 -48.6 . . . . ?
