#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004137.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_7004137
loop_
_publ_author_name
'Wang, Yuanyuan'
'Lin, Ronger'
'Yip, John H. K.'
_publ_section_title
;
 Templated assembly of a pseudorotaxane of gold rectangles
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              2806
_journal_page_last               2808
_journal_paper_doi               10.1039/b802957a
_journal_year                    2008
_chemical_formula_sum            'C246 H188 Au8 Cl4 F24 N10 O28 P8 S8'
_chemical_formula_weight         6409.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 123.5300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.4185(18)
_cell_length_b                   23.3720(14)
_cell_length_c                   22.3156(13)
_cell_measurement_reflns_used    5583
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.154
_cell_measurement_theta_min      2.164
_cell_volume                     14094.6(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    4.364
_exptl_absorpt_correction_T_max  0.4469
_exptl_absorpt_correction_T_min  0.3543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2001'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             6244
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.430
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         12755
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                7313
_reflns_number_total             12755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802957a.txt
_cod_data_source_block           (1)2+2
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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/m
_cod_database_code               7004137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.295953(16) 0.360317(18) 0.01776(2) 0.05297(19) Uani 1 1 d . . .
Au2 Au 0.702080(16) 0.357555(19) 0.43640(2) 0.05191(19) Uani 1 1 d . . .
P1 P 0.21386(12) 0.36670(12) -0.06310(17) 0.0506(8) Uani 1 1 d . . .
P2 P 0.78436(12) 0.36672(13) 0.51021(18) 0.0538(8) Uani 1 1 d . . .
N1 N 0.3710(3) 0.3530(4) 0.0961(5) 0.045(2) Uani 1 1 d . . .
N2 N 0.6269(4) 0.3495(4) 0.3611(6) 0.053(3) Uani 1 1 d . . .
C1 C 0.3881(5) 0.3458(7) 0.1618(8) 0.080(5) Uani 1 1 d . . .
H1A H 0.3653 0.3439 0.1754 0.096 Uiso 1 1 calc R . .
C2 C 0.4369(5) 0.3406(7) 0.2147(7) 0.073(4) Uani 1 1 d . . .
H2A H 0.4466 0.3326 0.2621 0.088 Uiso 1 1 calc R . .
C3 C 0.4712(4) 0.3467(4) 0.1994(6) 0.048(3) Uani 1 1 d . . .
C4 C 0.4540(5) 0.3542(6) 0.1276(7) 0.070(4) Uani 1 1 d . . .
H4A H 0.4762 0.3577 0.1131 0.084 Uiso 1 1 calc R . .
C5 C 0.4045(6) 0.3564(6) 0.0787(8) 0.076(4) Uani 1 1 d . . .
H5A H 0.3930 0.3606 0.0300 0.091 Uiso 1 1 calc R . .
C6 C 0.6086(5) 0.3573(5) 0.2906(7) 0.059(3) Uani 1 1 d . . .
H6A H 0.6309 0.3636 0.2768 0.071 Uiso 1 1 calc R . .
C7 C 0.5595(5) 0.3566(5) 0.2391(7) 0.065(4) Uani 1 1 d . . .
H7A H 0.5485 0.3645 0.1912 0.078 Uiso 1 1 calc R . .
C8 C 0.5257(4) 0.3444(4) 0.2561(6) 0.043(3) Uani 1 1 d . . .
C9 C 0.5421(5) 0.3353(8) 0.3234(8) 0.093(5) Uani 1 1 d . . .
H9A H 0.5197 0.3286 0.3368 0.112 Uiso 1 1 calc R . .
C10 C 0.5937(5) 0.3355(8) 0.3764(8) 0.086(5) Uani 1 1 d . . .
H10A H 0.6049 0.3255 0.4239 0.103 Uiso 1 1 calc R . .
C11 C 0.0743(5) 0.4689(6) -0.1236(9) 0.091(5) Uani 1 1 d . . .
H11A H 0.0470 0.4486 -0.1303 0.110 Uiso 1 1 calc R . .
C12 C 0.1141(4) 0.4404(6) -0.1138(7) 0.073(4) Uani 1 1 d . . .
H12A H 0.1142 0.4002 -0.1129 0.087 Uiso 1 1 calc R . .
C13 C 0.1559(4) 0.4700(5) -0.1048(6) 0.054(3) Uani 1 1 d . . .
C14 C 0.1953(4) 0.4394(5) -0.0974(6) 0.056(3) Uani 1 1 d . . .
C15 C 0.2300(4) 0.4695(5) -0.1097(6) 0.051(3) Uani 1 1 d . . .
C16 C 0.2649(5) 0.4399(5) -0.1194(6) 0.060(3) Uani 1 1 d . . .
H16A H 0.2667 0.3998 -0.1164 0.072 Uiso 1 1 calc R . .
C17 C 0.2950(5) 0.4687(5) -0.1325(7) 0.066(4) Uani 1 1 d . . .
H17A H 0.3160 0.4486 -0.1417 0.079 Uiso 1 1 calc R . .
C18 C 0.9149(5) 0.4707(6) 0.6912(9) 0.119(7) Uani 1 1 d . . .
H18A H 0.9396 0.4512 0.7325 0.143 Uiso 1 1 calc R . .
C19 C 0.8796(5) 0.4393(6) 0.6320(8) 0.102(6) Uani 1 1 d . . .
H19A H 0.8807 0.3991 0.6329 0.123 Uiso 1 1 calc R . .
C20 C 0.8414(4) 0.4689(5) 0.5693(7) 0.065(4) Uani 1 1 d . . .
C21 C 0.8038(4) 0.4412(5) 0.5066(7) 0.058(3) Uani 1 1 d . . .
C22 C 0.7750(4) 0.4693(5) 0.4408(6) 0.054(3) Uani 1 1 d . . .
C23 C 0.7473(5) 0.4408(5) 0.3748(8) 0.069(4) Uani 1 1 d . . .
H23A H 0.7476 0.4006 0.3746 0.082 Uiso 1 1 calc R . .
C24 C 0.7203(5) 0.4685(5) 0.3116(8) 0.079(4) Uani 1 1 d . . .
H24A H 0.7017 0.4480 0.2682 0.095 Uiso 1 1 calc R . .
C26 C 0.5069(5) 0.5000 0.2396(8) 0.064(5) Uani 1 2 d SD . .
C27 C 0.5564(6) 0.5000 0.2965(8) 0.076(6) Uani 1 2 d SD . .
H27A H 0.5647 0.5000 0.3441 0.091 Uiso 1 2 calc SR . .
C28 C 0.5936(5) 0.5000 0.2836(10) 0.116(9) Uani 1 2 d SD . .
H28A H 0.6270 0.5000 0.3222 0.139 Uiso 1 2 calc SR . .
C29 C 0.5812(7) 0.5000 0.2126(11) 0.109(10) Uani 1 2 d SD . .
H29A H 0.6063 0.5000 0.2036 0.130 Uiso 1 2 calc SR . .
C30 C 0.5323(8) 0.5000 0.1561(9) 0.119(11) Uani 1 2 d SD . .
H30A H 0.5240 0.5000 0.1085 0.142 Uiso 1 2 calc SR . .
C31 C 0.4951(5) 0.5000 0.1699(7) 0.083(7) Uani 1 2 d SD . .
C32 C 0.4466(7) 0.5000 0.1118(9) 0.121(13) Uani 1 2 d SD . .
H32A H 0.4398 0.5000 0.0651 0.146 Uiso 1 2 calc SR . .
C33 C 0.4079(6) 0.5000 0.1211(9) 0.118(11) Uani 1 2 d SD . .
C34 C 0.3591(8) 0.5000 0.0614(8) 0.099(9) Uani 1 2 d SD . .
H34A H 0.3520 0.5000 0.0145 0.119 Uiso 1 2 calc SR . .
C35 C 0.3214(5) 0.5000 0.0733(8) 0.119(11) Uani 1 2 d SD . .
H35A H 0.2884 0.5000 0.0336 0.143 Uiso 1 2 calc SR . .
C36 C 0.3312(5) 0.5000 0.1420(10) 0.108(8) Uani 1 2 d SD . .
H36A H 0.3052 0.5000 0.1490 0.130 Uiso 1 2 calc SR . .
C37 C 0.3798(6) 0.5000 0.2002(8) 0.106(9) Uani 1 2 d SD . .
H37A H 0.3864 0.5000 0.2469 0.128 Uiso 1 2 calc SR . .
C38 C 0.4193(5) 0.5000 0.1918(7) 0.080(6) Uani 1 2 d SD . .
C39 C 0.4682(5) 0.5000 0.2498(8) 0.064(5) Uani 1 2 d SD A .
C40 C 0.4799(7) 0.5000 0.3270(9) 0.062(5) Uani 1 2 d SD . .
C41 C 0.4647(8) 0.4523(8) 0.3472(12) 0.074(8) Uiso 0.50 1 d PD A 1
H41A H 0.4493 0.4210 0.3162 0.089 Uiso 0.50 1 calc PR A 1
C42 C 0.4735(7) 0.4532(9) 0.4163(11) 0.087(9) Uiso 0.50 1 d PD A 1
H42A H 0.4637 0.4216 0.4317 0.104 Uiso 0.50 1 calc PR A 1
C41A C 0.5049(7) 0.4542(8) 0.3732(10) 0.054(6) Uiso 0.50 1 d PD A 2
H41B H 0.5161 0.4235 0.3586 0.065 Uiso 0.50 1 calc PR A 2
C42A C 0.5130(8) 0.4548(8) 0.4415(12) 0.081(8) Uiso 0.50 1 d PD A 2
H42B H 0.5299 0.4242 0.4730 0.097 Uiso 0.50 1 calc PR A 2
C43 C 0.4967(6) 0.5000 0.4636(9) 0.058(4) Uiso 1 2 d SD . .
C1A C 0.19238(12) 0.31765(19) -0.13702(19) 0.057(3) Uani 1 1 d G . .
C2A C 0.14919(12) 0.3289(2) -0.2034(2) 0.090(5) Uani 1 1 d G . .
H2AA H 0.1311 0.3625 -0.2100 0.108 Uiso 1 1 calc R . .
C3A C 0.13272(13) 0.2907(2) -0.2599(2) 0.102(6) Uani 1 1 d G . .
H3AA H 0.1035 0.2983 -0.3047 0.123 Uiso 1 1 calc R . .
C4A C 0.15945(13) 0.2411(3) -0.2500(2) 0.106(6) Uani 1 1 d G . .
H4AA H 0.1483 0.2152 -0.2882 0.127 Uiso 1 1 calc R . .
C5A C 0.20264(13) 0.2298(2) -0.1837(2) 0.074(4) Uani 1 1 d G . .
H5AA H 0.2207 0.1962 -0.1770 0.089 Uiso 1 1 calc R . .
C6A C 0.21911(12) 0.2681(2) -0.12719(19) 0.071(4) Uani 1 1 d G . .
H6AA H 0.2483 0.2604 -0.0823 0.085 Uiso 1 1 calc R . .
C1B C 0.18379(12) 0.34764(19) -0.0174(2) 0.059(3) Uani 1 1 d G . .
C2B C 0.15145(11) 0.3017(2) -0.0382(2) 0.068(4) Uani 1 1 d G . .
H2BA H 0.1432 0.2799 -0.0787 0.081 Uiso 1 1 calc R . .
C3B C 0.13127(12) 0.2879(2) 0.0011(2) 0.089(5) Uani 1 1 d G . .
H3BA H 0.1094 0.2568 -0.0129 0.107 Uiso 1 1 calc R . .
C4B C 0.14344(12) 0.3201(3) 0.0611(2) 0.089(5) Uani 1 1 d G . .
H4BA H 0.1298 0.3108 0.0877 0.107 Uiso 1 1 calc R . .
C5B C 0.17579(12) 0.3661(3) 0.0819(2) 0.104(6) Uani 1 1 d G . .
H5BA H 0.1840 0.3878 0.1225 0.124 Uiso 1 1 calc R . .
C6B C 0.19596(12) 0.3798(2) 0.0426(2) 0.078(4) Uani 1 1 d G . .
H6BA H 0.2178 0.4109 0.0567 0.093 Uiso 1 1 calc R . .
C1C C 0.80504(12) 0.3492(2) 0.6001(2) 0.062(4) Uani 1 1 d G . .
C2C C 0.78758(13) 0.3831(2) 0.6327(2) 0.090(5) Uani 1 1 d G . .
H2CA H 0.7659 0.4136 0.6072 0.108 Uiso 1 1 calc R . .
C3C C 0.80224(14) 0.3720(3) 0.7031(2) 0.118(7) Uani 1 1 d G . .
H3CA H 0.7904 0.3949 0.7251 0.142 Uiso 1 1 calc R . .
C4C C 0.83437(14) 0.3270(3) 0.74077(19) 0.130(8) Uani 1 1 d G . .
H4CA H 0.8443 0.3194 0.7883 0.156 Uiso 1 1 calc R . .
C5C C 0.85183(13) 0.2931(3) 0.7082(2) 0.113(6) Uani 1 1 d G . .
H5CA H 0.8736 0.2626 0.7337 0.135 Uiso 1 1 calc R . .
C6C C 0.83717(12) 0.3042(2) 0.6378(2) 0.078(4) Uani 1 1 d G . .
H6CA H 0.8490 0.2813 0.6158 0.094 Uiso 1 1 calc R . .
C1D C 0.81467(12) 0.3193(2) 0.4839(2) 0.060(3) Uani 1 1 d G . .
C2D C 0.79289(12) 0.2668(2) 0.4539(2) 0.067(4) Uani 1 1 d G . .
H2DA H 0.7624 0.2570 0.4471 0.080 Uiso 1 1 calc R . .
C3D C 0.81613(12) 0.2286(2) 0.4340(2) 0.082(4) Uani 1 1 d G . .
H3DA H 0.8014 0.1931 0.4137 0.099 Uiso 1 1 calc R . .
C4D C 0.86116(12) 0.2430(3) 0.4440(3) 0.119(7) Uani 1 1 d G . .
H4DA H 0.8769 0.2171 0.4305 0.142 Uiso 1 1 calc R . .
C5D C 0.88294(12) 0.2955(3) 0.4740(3) 0.157(10) Uani 1 1 d G . .
H5DA H 0.9134 0.3052 0.4808 0.189 Uiso 1 1 calc R . .
C6D C 0.85970(12) 0.3337(2) 0.4940(2) 0.128(8) Uani 1 1 d G . .
H6DA H 0.8744 0.3692 0.5142 0.154 Uiso 1 1 calc R . .
S1 S 0.35233(18) 0.32826(18) 0.8495(2) 0.0900(13) Uani 1 1 d . . .
O1 O 0.3453(5) 0.3332(5) 0.9068(5) 0.110(4) Uani 1 1 d . . .
O2 O 0.3849(4) 0.2822(4) 0.8559(6) 0.108(4) Uani 1 1 d . . .
O3 O 0.3626(4) 0.3828(4) 0.8269(5) 0.085(3) Uani 1 1 d . . .
C25 C 0.2899(6) 0.3103(8) 0.7687(9) 0.083(4) Uani 1 1 d . . .
F1 F 0.2903(3) 0.3099(4) 0.7106(5) 0.101(3) Uani 1 1 d . . .
F2 F 0.2563(4) 0.3465(5) 0.7607(6) 0.123(4) Uani 1 1 d . . .
F3 F 0.2774(4) 0.2587(4) 0.7778(5) 0.117(3) Uani 1 1 d . . .
S2 S 1.0101(4) 0.2129(5) 0.5467(6) 0.128(3) Uiso 0.50 1 d PD B -1
O4 O 1.0259(11) 0.2688(9) 0.5799(16) 0.227(6) Uiso 0.50 1 d PD B -1
O5 O 0.9695(9) 0.1866(13) 0.5458(15) 0.227(6) Uiso 0.50 1 d PD B -1
O6 O 1.0505(9) 0.1740(11) 0.5628(16) 0.227(6) Uiso 0.50 1 d PD B -1
C50 C 0.9826(8) 0.2279(9) 0.4455(9) 0.128(3) Uiso 0.50 1 d PD B -1
F6 F 0.9528(10) 0.2713(11) 0.4259(14) 0.227(6) Uiso 0.50 1 d PD B -1
F4 F 1.0188(10) 0.2393(13) 0.4377(14) 0.227(6) Uiso 0.50 1 d PD B -1
F5 F 0.9577(10) 0.1865(12) 0.4007(11) 0.227(6) Uiso 0.50 1 d PD B -1
S3 S 0.7345(6) 0.5000 0.7489(8) 0.262(7) Uiso 1 2 d SD . .
O7 O 0.7410(12) 0.5000 0.6892(13) 0.326(10) Uiso 1 2 d SD . .
O8 O 0.7815(8) 0.5000 0.8166(11) 0.326(10) Uiso 1 2 d SD . .
O9 O 0.7028(11) 0.4535(10) 0.7421(16) 0.326(10) Uiso 0.50 1 d PD . .
C51 C 0.6996(8) 0.5690(7) 0.7360(12) 0.262(7) Uiso 0.50 1 d PD . .
F7 F 0.7168(15) 0.6131(9) 0.721(2) 0.326(10) Uiso 0.50 1 d PD . .
F8 F 0.6979(15) 0.5879(14) 0.7889(16) 0.326(10) Uiso 0.50 1 d PD . .
F9 F 0.6532(9) 0.5706(15) 0.6832(18) 0.326(10) Uiso 0.50 1 d PD . .
C1S C 0.6473(14) 0.5000 0.529(2) 0.200 Uiso 1 2 d SD . .
H1S1 H 0.6650 0.4865 0.5790 0.240 Uiso 0.50 1 calc PR C .
H1S2 H 0.6159 0.4795 0.4992 0.240 Uiso 0.50 1 calc PR . .
Cl1S Cl 0.6835(4) 0.5000 0.4936(7) 0.218(6) Uani 1 2 d SD C .
Cl2S Cl 0.6407(7) 0.5766(4) 0.5209(10) 0.259(10) Uani 0.50 1 d PD C -1
O1S O 0.4324(8) 0.4386(7) 0.9608(9) 0.203(8) Uani 1 1 d . . .
C1N C 0.9973(16) 0.325(2) 0.724(2) 0.159(19) Uiso 0.50 1 d PD . .
H1N1 H 0.9728 0.2978 0.6893 0.238 Uiso 0.50 1 calc PR . .
H1N2 H 1.0295 0.3149 0.7338 0.238 Uiso 0.50 1 calc PR . .
H1N3 H 0.9884 0.3631 0.7044 0.238 Uiso 0.50 1 calc PR . .
C2N C 0.9988(15) 0.3216(19) 0.795(2) 0.120(13) Uiso 0.50 1 d PD . .
N1S N 0.9920(19) 0.318(2) 0.838(2) 0.22(2) Uiso 0.50 1 d PD . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
N1 Au1 P1 177.1(3) . . ?
N2 Au2 P2 175.2(3) . . ?
C1A P1 C1B 107.6(3) . . ?
C1A P1 C14 109.7(4) . . ?
C1B P1 C14 108.1(5) . . ?
C1A P1 Au1 112.3(2) . . ?
C1B P1 Au1 107.34(18) . . ?
C14 P1 Au1 111.6(4) . . ?
C1C P2 C1D 107.2(3) . . ?
C1C P2 C21 109.7(5) . . ?
C1D P2 C21 107.8(5) . . ?
C1C P2 Au2 111.2(2) . . ?
C1D P2 Au2 110.33(19) . . ?
C21 P2 Au2 110.5(4) . . ?
C1 N1 C5 116.0(11) . . ?
C1 N1 Au1 123.3(9) . . ?
C5 N1 Au1 120.7(9) . . ?
C10 N2 C6 115.6(11) . . ?
C10 N2 Au2 124.7(9) . . ?
C6 N2 Au2 119.7(8) . . ?
N1 C1 C2 125.0(13) . . ?
C3 C2 C1 120.2(12) . . ?
C2 C3 C4 116.5(12) . . ?
C2 C3 C8 122.5(11) . . ?
C4 C3 C8 121.0(11) . . ?
C5 C4 C3 118.5(13) . . ?
N1 C5 C4 123.6(13) . . ?
N2 C6 C7 122.6(12) . . ?
C6 C7 C8 120.9(12) . . ?
C9 C8 C7 118.0(12) . . ?
C9 C8 C3 121.3(11) . . ?
C7 C8 C3 120.5(11) . . ?
C8 C9 C10 120.3(13) . . ?
N2 C10 C9 122.2(14) . . ?
C12 C11 C11 119.4(8) . 6_565 ?
C11 C12 C13 121.8(12) . . ?
C14 C13 C13 120.9(7) . 6_565 ?
C14 C13 C12 120.3(11) . . ?
C13 C13 C12 118.8(7) 6_565 . ?
C13 C14 C15 118.5(10) . . ?
C13 C14 P1 126.6(10) . . ?
C15 C14 P1 114.5(9) . . ?
C15 C15 C16 118.7(7) 6_565 . ?
C15 C15 C14 118.5(6) 6_565 . ?
C16 C15 C14 122.8(10) . . ?
C17 C16 C15 121.1(11) . . ?
C16 C17 C17 120.0(8) . 6_565 ?
C18 C18 C19 121.9(8) 6_565 . ?
C18 C19 C20 119.2(13) . . ?
C21 C20 C19 123.7(11) . . ?
C21 C20 C20 117.5(7) . 6_565 ?
C19 C20 C20 118.9(8) . 6_565 ?
C22 C21 C20 122.5(11) . . ?
C22 C21 P2 116.0(8) . . ?
C20 C21 P2 121.0(9) . . ?
C21 C22 C23 123.5(11) . . ?
C21 C22 C22 118.1(7) . 6_565 ?
C23 C22 C22 118.4(7) . 6_565 ?
C24 C23 C22 122.9(12) . . ?
C23 C24 C24 118.7(8) . 6_565 ?
C31 C26 C27 119.4(9) . . ?
C31 C26 C39 117.9(12) . . ?
C27 C26 C39 122.7(13) . . ?
C28 C27 C26 120.5(11) . . ?
C27 C28 C29 119.7(10) . . ?
C30 C29 C28 120.2(10) . . ?
C29 C30 C31 119.7(11) . . ?
C32 C31 C26 121.5(13) . . ?
C32 C31 C30 117.9(14) . . ?
C26 C31 C30 120.6(9) . . ?
C31 C32 C33 121.2(14) . . ?
C32 C33 C34 120.2(15) . . ?
C32 C33 C38 118.1(13) . . ?
C34 C33 C38 121.6(10) . . ?
C35 C34 C33 118.2(11) . . ?
C36 C35 C34 121.7(10) . . ?
C37 C36 C35 119.1(10) . . ?
C36 C37 C38 122.0(12) . . ?
C39 C38 C37 122.5(14) . . ?
C39 C38 C33 120.1(12) . . ?
C37 C38 C33 117.4(9) . . ?
C38 C39 C26 121.2(12) . . ?
C38 C39 C40 119.2(13) . . ?
C26 C39 C40 119.6(13) . . ?
C41 C40 C41 107(2) . 6_565 ?
C41 C40 C41A 46.4(10) . . ?
C41 C40 C41A 122.8(18) 6_565 . ?
C41 C40 C41A 122.8(18) . 6_565 ?
C41 C40 C41A 46.4(10) 6_565 6_565 ?
C41A C40 C41A 100(2) . 6_565 ?
C41 C40 C39 116.7(13) . . ?
C41 C40 C39 116.7(13) 6_565 . ?
C41A C40 C39 120.5(12) . . ?
C41A C40 C39 120.5(12) 6_565 . ?
C40 C41 C42 117(2) . . ?
C41 C42 C43 122(2) . . ?
C40 C41A C42A 119(2) . . ?
C43 C42A C41A 121(2) . . ?
C42A C43 C42A 99(2) . 6_565 ?
C42A C43 C42 45.2(10) . . ?
C42A C43 C42 118.2(19) 6_565 . ?
C42A C43 C42 118.2(19) . 6_565 ?
C42A C43 C42 45.2(10) 6_565 6_565 ?
C42 C43 C42 101(2) . 6_565 ?
C42A C43 C43 121.6(14) . 5_666 ?
C42A C43 C43 121.6(14) 6_565 5_666 ?
C42 C43 C43 120.1(14) . 5_666 ?
C42 C43 C43 120.1(14) 6_565 5_666 ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1 120.42(14) . . ?
C6A C1A P1 119.58(14) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B P1 122.91(16) . . ?
C6B C1B P1 117.04(16) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C P2 116.84(18) . . ?
C6C C1C P2 123.16(18) . . ?
C1C C2C C3C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D P2 118.82(16) . . ?
C6D C1D P2 121.17(16) . . ?
C3D C2D C1D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
O1 S1 O2 116.1(7) . . ?
O1 S1 O3 114.6(7) . . ?
O2 S1 O3 112.5(7) . . ?
O1 S1 C25 105.0(8) . . ?
O2 S1 C25 105.5(7) . . ?
O3 S1 C25 101.1(7) . . ?
F1 C25 F2 109.4(14) . . ?
F1 C25 F3 108.6(14) . . ?
F2 C25 F3 108.0(14) . . ?
F1 C25 S1 111.1(11) . . ?
F2 C25 S1 111.3(12) . . ?
F3 C25 S1 108.5(12) . . ?
O5 S2 O4 117.0(10) . . ?
O5 S2 O6 115.1(10) . . ?
O4 S2 O6 114.7(10) . . ?
O5 S2 C50 103.4(11) . . ?
O4 S2 C50 103.7(11) . . ?
O6 S2 C50 99.8(11) . . ?
F6 C50 F5 106.9(13) . . ?
F6 C50 F4 110.6(14) . . ?
F5 C50 F4 105.6(13) . . ?
F6 C50 S2 108.1(13) . . ?
F5 C50 S2 116.7(14) . . ?
F4 C50 S2 108.8(13) . . ?
O8 S3 O9 113.0(10) . 6_565 ?
O8 S3 O9 113.0(10) . . ?
O9 S3 O9 98(3) 6_565 . ?
O8 S3 O7 110.8(11) . . ?
O9 S3 O7 111.0(10) 6_565 . ?
O9 S3 O7 111.0(10) . . ?
O8 S3 C51 110.9(9) . 6_565 ?
O9 S3 C51 107.1(12) 6_565 6_565 ?
O9 S3 C51 10.1(19) . 6_565 ?
O7 S3 C51 103.7(9) . 6_565 ?
O8 S3 C51 110.9(9) . . ?
O9 S3 C51 10.1(19) 6_565 . ?
O9 S3 C51 107.0(12) . . ?
O7 S3 C51 103.7(9) . . ?
C51 S3 C51 116.3(16) 6_565 . ?
C51 O9 S3 142(6) 6_565 . ?
C51 O9 F8 58(3) 6_565 6_565 ?
S3 O9 F8 139(2) . 6_565 ?
C51 O9 F9 57(3) 6_565 6_565 ?
S3 O9 F9 136(2) . 6_565 ?
F8 O9 F9 84.0(14) 6_565 6_565 ?
C51 O9 F7 27(4) 6_565 6_565 ?
S3 O9 F7 115(3) . 6_565 ?
F8 O9 F7 75.6(17) 6_565 6_565 ?
F9 O9 F7 75.4(15) 6_565 6_565 ?
O9 C51 F8 102(4) 6_565 . ?
O9 C51 F7 142(5) 6_565 . ?
F8 C51 F7 101.4(14) . . ?
O9 C51 F9 103(5) 6_565 . ?
F8 C51 F9 102.0(14) . . ?
F7 C51 F9 101.1(14) . . ?
O9 C51 S3 28(4) 6_565 . ?
F8 C51 S3 118.4(15) . . ?
F7 C51 S3 114.3(14) . . ?
F9 C51 S3 117.1(15) . . ?
C51 F7 O9 10.8(9) . 6_565 ?
C51 F8 O9 20.6(16) . 6_565 ?
C51 F9 O9 20.2(18) . 6_565 ?
Cl1S C1S Cl2S 91.5(9) . 6_565 ?
Cl1S C1S Cl2S 91.5(9) . . ?
Cl2S C1S Cl2S 168(3) 6_565 . ?
N1S C2N C1N 169(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 N1 2.075(9) . ?
Au1 P1 2.249(3) . ?
Au2 N2 2.067(10) . ?
Au2 P2 2.240(3) . ?
P1 C1A 1.803(5) . ?
P1 C1B 1.813(6) . ?
P1 C14 1.824(11) . ?
P2 C1C 1.777(6) . ?
P2 C1D 1.782(6) . ?
P2 C21 1.867(12) . ?
N1 C1 1.260(16) . ?
N1 C5 1.343(17) . ?
N2 C10 1.337(17) . ?
N2 C6 1.353(16) . ?
C1 C2 1.360(17) . ?
C2 C3 1.339(17) . ?
C3 C4 1.387(17) . ?
C3 C8 1.500(16) . ?
C4 C5 1.354(19) . ?
C6 C7 1.354(17) . ?
C7 C8 1.374(16) . ?
C8 C9 1.304(17) . ?
C9 C10 1.417(18) . ?
C11 C12 1.356(17) . ?
C11 C11 1.46(3) 6_565 ?
C12 C13 1.435(16) . ?
C13 C14 1.392(16) . ?
C13 C13 1.40(2) 6_565 ?
C14 C15 1.475(16) . ?
C15 C15 1.43(2) 6_565 ?
C15 C16 1.439(16) . ?
C16 C17 1.344(16) . ?
C17 C17 1.46(2) 6_565 ?
C18 C18 1.37(3) 6_565 ?
C18 C19 1.388(19) . ?
C19 C20 1.433(16) . ?
C20 C21 1.407(16) . ?
C20 C20 1.45(2) 6_565 ?
C21 C22 1.395(16) . ?
C22 C23 1.400(17) . ?
C22 C22 1.44(2) 6_565 ?
C23 C24 1.346(17) . ?
C24 C24 1.47(3) 6_565 ?
C26 C31 1.382(12) . ?
C26 C27 1.391(12) . ?
C26 C39 1.393(12) . ?
C27 C28 1.386(12) . ?
C28 C29 1.401(13) . ?
C29 C30 1.376(13) . ?
C30 C31 1.400(13) . ?
C31 C32 1.377(13) . ?
C32 C33 1.379(13) . ?
C33 C34 1.397(13) . ?
C33 C38 1.409(13) . ?
C34 C35 1.385(13) . ?
C35 C36 1.385(13) . ?
C36 C37 1.381(12) . ?
C37 C38 1.392(13) . ?
C38 C39 1.387(12) . ?
C39 C40 1.55(2) . ?
C40 C41 1.391(14) . ?
C40 C41 1.391(14) 6_565 ?
C40 C41A 1.393(13) . ?
C40 C41A 1.393(13) 6_565 ?
C41 C42 1.404(14) . ?
C42 C43 1.413(14) . ?
C41A C42A 1.396(14) . ?
C42A C43 1.388(14) . ?
C43 C42A 1.388(14) 6_565 ?
C43 C42 1.414(14) 6_565 ?
C43 C43 1.52(3) 5_666 ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
S1 O1 1.421(9) . ?
S1 O2 1.459(10) . ?
S1 O3 1.475(11) . ?
S1 C25 1.870(17) . ?
C25 F1 1.306(15) . ?
C25 F2 1.310(17) . ?
C25 F3 1.323(17) . ?
S2 O5 1.443(9) . ?
S2 O4 1.448(9) . ?
S2 O6 1.468(9) . ?
S2 C50 1.947(13) . ?
C50 F6 1.298(10) . ?
C50 F5 1.303(10) . ?
C50 F4 1.304(10) . ?
S3 O8 1.436(10) . ?
S3 O9 1.446(10) 6_565 ?
S3 O9 1.446(10) . ?
S3 O7 1.459(10) . ?
S3 C51 1.897(9) 6_565 ?
S3 C51 1.898(9) . ?
O9 C51 0.54(3) 6_565 ?
O9 F8 1.49(2) 6_565 ?
O9 F9 1.51(3) 6_565 ?
O9 F7 1.75(5) 6_565 ?
C51 O9 0.54(3) 6_565 ?
C51 F8 1.288(10) . ?
C51 F7 1.296(10) . ?
C51 F9 1.301(10) . ?
F7 O9 1.75(5) 6_565 ?
F8 O9 1.49(2) 6_565 ?
F9 O9 1.51(3) 6_565 ?
C1S Cl1S 1.742(10) . ?
C1S Cl2S 1.800(9) 6_565 ?
C1S Cl2S 1.800(9) . ?
C1N C2N 1.554(19) . ?
C2N N1S 1.102(19) . ?
