#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/19/7101933.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_7101933
loop_
_publ_author_name
'Teo, Peili'
'Koh, L L'
'Hor, T S Andy'
_publ_section_title
;
 Assembly of gold rings and chains with pyridyl carboxylate as
 directional spacer.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2225
_journal_page_last               2227
_journal_paper_doi               10.1039/b618309c
_journal_year                    2007
_chemical_formula_sum            'C126 H100.5 Au6 F9 Fe3 N4.5 O17 P6 S3'
_chemical_formula_weight         3751.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   19.0071(4)
_cell_length_b                   19.0071(4)
_cell_length_c                   123.338(5)
_cell_measurement_reflns_used    3155
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.20
_cell_volume                     38588.6(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1441
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       124
_diffrn_reflns_limit_l_min       -141
_diffrn_reflns_number            64068
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    7.343
_exptl_absorpt_correction_T_max  0.5911
_exptl_absorpt_correction_T_min  0.3214
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Gold
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             21540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.899
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1384P)²+0.0202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                4436
_reflns_number_total             6735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618309c.txt
_cod_data_source_block           6145
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      R-3c
_cod_original_formula_sum        'C126 H100.50 Au6 F9 Fe3 N4.50 O17 P6 S3'
_cod_database_code               7101933
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.27647(5) 1.00832(4) 0.613428(6) 0.0629(3) Uani 1 1 d . . .
Au2 Au 0.24674(5) 0.96381(6) 0.637059(6) 0.0726(3) Uani 1 1 d . . .
Fe1 Fe 0.42095(14) 0.91535(15) 0.62626(2) 0.0575(6) Uani 1 1 d . . .
P1 P 0.2875(3) 0.9050(3) 0.60687(4) 0.0541(11) Uani 1 1 d . . .
P2 P 0.3715(3) 1.0259(3) 0.64365(4) 0.0643(13) Uani 1 1 d . . .
N1 N 0.2512(11) 1.0986(10) 0.61865(11) 0.071(4) Uani 1 1 d . . .
O1 O 0.0927(11) 1.2204(8) 0.63149(10) 0.080(4) Uani 1 1 d . . .
O2 O 0.2173(10) 1.3276(9) 0.63179(11) 0.090(4) Uani 1 1 d . . .
C1 C 0.1672(16) 1.2553(14) 0.63015(14) 0.068(5) Uani 1 1 d . . .
C2 C 0.1969(15) 1.1990(11) 0.62606(13) 0.071(5) Uani 1 1 d . . .
C3 C 0.1444(15) 1.1262(13) 0.6216(2) 0.109(8) Uani 1 1 d . . .
H3 H 0.0887 1.1087 0.6210 0.131 Uiso 1 1 calc R . .
C4 C 0.1748(15) 1.0795(15) 0.6179(2) 0.111(9) Uani 1 1 d . . .
H4 H 0.1384 1.0298 0.6146 0.134 Uiso 1 1 calc R . .
C5 C 0.2762(16) 1.2213(14) 0.6257(2) 0.106(8) Uani 1 1 d . . .
H5 H 0.3161 1.2737 0.6278 0.127 Uiso 1 1 calc R . .
C6 C 0.2973(14) 1.1680(12) 0.62217(19) 0.090(7) Uani 1 1 d . . .
H6 H 0.3530 1.1848 0.6224 0.108 Uiso 1 1 calc R . .
C7 C 0.3264(9) 0.8581(9) 0.61595(12) 0.045(4) Uani 1 1 d . . .
C8 C 0.3862(11) 0.8376(10) 0.61339(12) 0.058(5) Uani 1 1 d . . .
H8 H 0.4155 0.8495 0.6064 0.070 Uiso 1 1 calc R . .
C9 C 0.4002(11) 0.8014(10) 0.62216(15) 0.065(5) Uani 1 1 d . . .
H9 H 0.4402 0.7825 0.6225 0.078 Uiso 1 1 calc R . .
C10 C 0.3489(14) 0.7977(11) 0.63051(17) 0.084(7) Uani 1 1 d . . .
H10 H 0.3447 0.7743 0.6378 0.101 Uiso 1 1 calc R . .
C11 C 0.2994(10) 0.8313(10) 0.62633(14) 0.058(4) Uani 1 1 d . . .
H11 H 0.2562 0.8353 0.6303 0.070 Uiso 1 1 calc R . .
C12 C 0.4435(10) 1.0120(10) 0.63601(15) 0.064(5) Uani 1 1 d . . .
C13 C 0.4895(11) 0.9733(10) 0.63936(14) 0.064(5) Uani 1 1 d . . .
H13 H 0.4857 0.9482 0.6465 0.077 Uiso 1 1 calc R . .
C14 C 0.5395(10) 0.9770(13) 0.63087(16) 0.074(5) Uani 1 1 d . . .
H14 H 0.5767 0.9546 0.6310 0.089 Uiso 1 1 calc R . .
C15 C 0.5267(12) 1.0153(12) 0.62192(18) 0.083(6) Uani 1 1 d . . .
H15 H 0.5534 1.0234 0.6148 0.100 Uiso 1 1 calc R . .
C16 C 0.4706(11) 1.0393(10) 0.62453(14) 0.062(5) Uani 1 1 d . . .
H16 H 0.4508 1.0672 0.6197 0.074 Uiso 1 1 calc R . .
C1A C 0.1869(5) 0.8240(6) 0.60278(8) 0.050(4) Uani 1 1 d G . .
C2A C 0.1689(7) 0.7436(7) 0.60241(9) 0.072(5) Uani 1 1 d G . .
H2A H 0.2090 0.7304 0.6042 0.086 Uiso 1 1 calc R . .
C3A C 0.0917(8) 0.6828(5) 0.59940(10) 0.077(6) Uani 1 1 d G . .
H3A H 0.0796 0.6284 0.5992 0.092 Uiso 1 1 calc R . .
C4A C 0.0325(6) 0.7023(7) 0.59675(9) 0.082(6) Uani 1 1 d G . .
H4A H -0.0197 0.6612 0.5947 0.098 Uiso 1 1 calc R . .
C5A C 0.0505(6) 0.7827(8) 0.59711(9) 0.080(6) Uani 1 1 d G . .
H5A H 0.0104 0.7960 0.5953 0.096 Uiso 1 1 calc R . .
C6A C 0.1277(7) 0.8436(6) 0.60013(9) 0.066(5) Uani 1 1 d G . .
H6A H 0.1398 0.8979 0.6004 0.080 Uiso 1 1 calc R . .
C1B C 0.3549(7) 0.9353(8) 0.59521(8) 0.055(4) Uani 1 1 d G . .
C2B C 0.4207(8) 1.0140(7) 0.59485(9) 0.080(6) Uani 1 1 d G . .
H2B H 0.4272 1.0515 0.6003 0.096 Uiso 1 1 calc R . .
C3B C 0.4769(7) 1.0371(7) 0.58647(12) 0.091(7) Uani 1 1 d G . .
H3B H 0.5214 1.0903 0.5862 0.109 Uiso 1 1 calc R . .
C4B C 0.4672(8) 0.9816(9) 0.57845(9) 0.085(6) Uani 1 1 d G . .
H4B H 0.5052 0.9973 0.5728 0.101 Uiso 1 1 calc R . .
C5B C 0.4014(9) 0.9030(8) 0.57881(9) 0.082(6) Uani 1 1 d G . .
H5B H 0.3949 0.8654 0.5734 0.098 Uiso 1 1 calc R . .
C6B C 0.3452(7) 0.8798(6) 0.58719(10) 0.067(5) Uani 1 1 d G . .
H6B H 0.3007 0.8266 0.5874 0.080 Uiso 1 1 calc R . .
C1C C 0.3756(7) 0.9890(7) 0.65694(8) 0.065(5) Uani 1 1 d G . .
C2C C 0.3211(7) 0.9081(7) 0.65930(10) 0.073(5) Uani 1 1 d G . .
H2C H 0.2828 0.8747 0.6541 0.088 Uiso 1 1 calc R . .
C3C C 0.3233(9) 0.8764(7) 0.66937(12) 0.085(6) Uani 1 1 d G . .
H3C H 0.2864 0.8217 0.6710 0.102 Uiso 1 1 calc R . .
C4C C 0.3799(10) 0.9257(10) 0.67708(9) 0.098(8) Uani 1 1 d G . .
H4C H 0.3814 0.9043 0.6839 0.117 Uiso 1 1 calc R . .
C5C C 0.4344(9) 1.0067(10) 0.67472(10) 0.107(8) Uani 1 1 d G . .
H5C H 0.4727 1.0400 0.6799 0.129 Uiso 1 1 calc R . .
C6C C 0.4322(7) 1.0384(7) 0.66464(11) 0.090(7) Uani 1 1 d G . .
H6C H 0.4690 1.0931 0.6630 0.108 Uiso 1 1 calc R . .
C1D C 0.4106(11) 1.1309(8) 0.64540(13) 0.083(6) Uani 1 1 d GU . .
C2D C 0.3616(9) 1.1578(11) 0.65003(13) 0.110(8) Uani 1 1 d GU . .
H2D H 0.3086 1.1201 0.6523 0.132 Uiso 1 1 calc R . .
C3D C 0.3911(13) 1.2406(12) 0.65136(15) 0.150(11) Uani 1 1 d GU . .
H3D H 0.3580 1.2588 0.6545 0.179 Uiso 1 1 calc R . .
C4D C 0.4696(14) 1.2963(8) 0.64806(18) 0.177(14) Uani 1 1 d GU . .
H4D H 0.4895 1.3523 0.6490 0.212 Uiso 1 1 calc R . .
C5D C 0.5185(10) 1.2693(11) 0.64343(17) 0.187(14) Uani 1 1 d GU . .
H5D H 0.5716 1.3070 0.6412 0.224 Uiso 1 1 calc R . .
C6D C 0.4890(10) 1.1866(12) 0.64210(14) 0.131(10) Uani 1 1 d GU . .
H6D H 0.5221 1.1684 0.6390 0.157 Uiso 1 1 calc R . .
S1 S 0.3333 0.6667 0.57101(8) 0.084(3) Uani 1 3 d S . .
O3 O 0.4195(9) 0.7044(10) 0.56792(13) 0.109(5) Uani 1 1 d . . .
C17 C 0.3333 0.6667 0.5858(3) 0.079(10) Uani 1 3 d S . .
F1 F 0.2610(7) 0.6555(8) 0.58942(9) 0.102(4) Uani 1 1 d . . .
S2 S 1.0000 0.0000 0.50807(18) 0.079(4) Uani 0.50 3 d SPD . .
O4 O 0.9156(12) -0.053(3) 0.5100(5) 0.118(10) Uani 0.50 1 d PD . .
C18 C 1.0000 0.0000 0.4935(3) 0.079(4) Uani 0.50 3 d SPD . .
F2 F 1.0592(13) 0.070(2) 0.4891(4) 0.118(10) Uani 0.50 1 d PD . .
S3 S 0.549(2) 0.358(2) 0.6019(3) 0.265(14) Uiso 0.50 1 d P A 1
C1N C 0.460(3) 0.314(3) 0.6026(4) 0.100 Uiso 0.50 1 d PD B 2
C2N C 0.492(3) 0.263(3) 0.6063(4) 0.100 Uiso 0.50 1 d PD B 2
N1N N 0.522(2) 0.227(2) 0.6060(3) 0.100 Uiso 0.50 1 d PD B 2
O1W O 0.6667 0.3333 0.5833 0.16(2) Uani 1 6 d S . .
O2W O 0.146(2) 0.091(2) 0.6518(2) 0.119(11) Uiso 0.50 1 d P . .
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'
Fe Fe 0.3463 0.8444 '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'
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
N1 Au1 P1 172.5(5) . .
N1 Au1 Au2 81.1(4) . .
P1 Au1 Au2 101.02(12) . .
O1 Au2 P2 177.3(4) 3_465 .
O1 Au2 Au1 80.1(4) 3_465 .
P2 Au2 Au1 101.87(14) . .
C7 Fe1 C13 162.7(7) . .
C7 Fe1 C10 68.8(7) . .
C13 Fe1 C10 106.9(8) . .
C7 Fe1 C15 122.4(8) . .
C13 Fe1 C15 68.5(8) . .
C10 Fe1 C15 155.5(10) . .
C7 Fe1 C14 156.6(8) . .
C13 Fe1 C14 40.2(7) . .
C10 Fe1 C14 120.5(8) . .
C15 Fe1 C14 40.6(8) . .
C7 Fe1 C8 40.7(6) . .
C13 Fe1 C8 154.6(7) . .
C10 Fe1 C8 66.8(7) . .
C15 Fe1 C8 106.4(8) . .
C14 Fe1 C8 119.9(8) . .
C7 Fe1 C11 39.6(6) . .
C13 Fe1 C11 126.2(7) . .
C10 Fe1 C11 42.3(8) . .
C15 Fe1 C11 159.1(8) . .
C14 Fe1 C11 160.2(7) . .
C8 Fe1 C11 66.9(7) . .
C7 Fe1 C12 125.6(7) . .
C13 Fe1 C12 41.9(7) . .
C10 Fe1 C12 124.1(8) . .
C15 Fe1 C12 69.6(8) . .
C14 Fe1 C12 69.2(8) . .
C8 Fe1 C12 161.9(7) . .
C11 Fe1 C12 110.2(7) . .
C7 Fe1 C9 68.2(7) . .
C13 Fe1 C9 120.1(7) . .
C10 Fe1 C9 40.0(7) . .
C15 Fe1 C9 119.9(8) . .
C14 Fe1 C9 104.4(8) . .
C8 Fe1 C9 39.2(6) . .
C11 Fe1 C9 68.5(7) . .
C12 Fe1 C9 158.2(7) . .
C7 Fe1 C16 109.0(7) . .
C13 Fe1 C16 70.1(7) . .
C10 Fe1 C16 163.6(9) . .
C15 Fe1 C16 39.7(8) . .
C14 Fe1 C16 68.2(8) . .
C8 Fe1 C16 122.9(7) . .
C11 Fe1 C16 125.7(7) . .
C12 Fe1 C16 43.0(7) . .
C9 Fe1 C16 155.7(7) . .
C7 P1 C1B 104.5(6) . .
C7 P1 C1A 105.7(6) . .
C1B P1 C1A 108.9(6) . .
C7 P1 Au1 116.9(5) . .
C1B P1 Au1 111.7(5) . .
C1A P1 Au1 108.9(4) . .
C1D P2 C12 108.2(9) . .
C1D P2 C1C 104.7(7) . .
C12 P2 C1C 103.8(7) . .
C1D P2 Au2 112.4(6) . .
C12 P2 Au2 115.1(6) . .
C1C P2 Au2 111.8(5) . .
C6 N1 C4 114.5(18) . .
C6 N1 Au1 130.3(15) . .
C4 N1 Au1 115.2(14) . .
C1 O1 Au2 121.2(13) . 2_675
O2 C1 O1 127.7(18) . .
O2 C1 C2 119(2) . .
O1 C1 C2 113(2) . .
C5 C2 C3 116(2) . .
C5 C2 C1 123(2) . .
C3 C2 C1 121(2) . .
C4 C3 C2 118(2) . .
N1 C4 C3 125(2) . .
C6 C5 C2 119(2) . .
N1 C6 C5 127(2) . .
C11 C7 C8 107.9(14) . .
C11 C7 P1 126.2(12) . .
C8 C7 P1 125.8(12) . .
C11 C7 Fe1 71.4(9) . .
C8 C7 Fe1 70.5(9) . .
P1 C7 Fe1 126.9(8) . .
C9 C8 C7 110.3(14) . .
C9 C8 Fe1 71.2(10) . .
C7 C8 Fe1 68.8(9) . .
C8 C9 C10 107.4(16) . .
C8 C9 Fe1 69.6(10) . .
C10 C9 Fe1 68.5(10) . .
C9 C10 C11 107.6(17) . .
C9 C10 Fe1 71.5(12) . .
C11 C10 Fe1 69.8(10) . .
C7 C11 C10 106.6(17) . .
C7 C11 Fe1 69.0(9) . .
C10 C11 Fe1 67.9(11) . .
C13 C12 C16 104.6(16) . .
C13 C12 P2 128.5(14) . .
C16 C12 P2 126.9(13) . .
C13 C12 Fe1 67.9(10) . .
C16 C12 Fe1 68.9(10) . .
P2 C12 Fe1 127.5(9) . .
C14 C13 C12 109.2(16) . .
C14 C13 Fe1 70.4(10) . .
C12 C13 Fe1 70.3(10) . .
C13 C14 C15 109.0(18) . .
C13 C14 Fe1 69.4(10) . .
C15 C14 Fe1 69.6(11) . .
C16 C15 C14 110.3(19) . .
C16 C15 Fe1 71.5(11) . .
C14 C15 Fe1 69.9(11) . .
C15 C16 C12 106.9(16) . .
C15 C16 Fe1 68.8(11) . .
C12 C16 Fe1 68.1(9) . .
C2A C1A C6A 120.0 . .
C2A C1A P1 120.9(7) . .
C6A C1A P1 119.1(7) . .
C3A C2A C1A 120.0 . .
C2A C3A C4A 120.0 . .
C3A C4A C5A 120.0 . .
C6A C5A C4A 120.0 . .
C5A C6A C1A 120.0 . .
C2B C1B C6B 120.0 . .
C2B C1B P1 118.6(8) . .
C6B C1B P1 121.2(8) . .
C3B C2B C1B 120.0 . .
C2B C3B C4B 120.00(7) . .
C5B C4B C3B 120.0 . .
C6B C5B C4B 120.0 . .
C5B C6B C1B 120.00(6) . .
C2C C1C C6C 120.0 . .
C2C C1C P2 118.0(8) . .
C6C C1C P2 122.0(8) . .
C3C C2C C1C 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 119.2(11) . .
C6D C1D P2 120.8(11) . .
C3D C2D C1D 120.00(7) . .
C2D C3D C4D 120.0 . .
C5D C4D C3D 120.00(6) . .
C4D C5D C6D 120.00(8) . .
C5D C6D C1D 120.0 . .
O3 S1 O3 113.6(6) 2_665 3_565
O3 S1 O3 113.6(6) 2_665 .
O3 S1 O3 113.6(6) 3_565 .
O3 S1 C17 105.0(7) 2_665 .
O3 S1 C17 105.0(8) 3_565 .
O3 S1 C17 105.0(8) . .
F1 C17 F1 109.9(17) 3_565 .
F1 C17 F1 109.9(17) 3_565 2_665
F1 C17 F1 109.9(17) . 2_665
F1 C17 S1 109.0(17) 3_565 .
F1 C17 S1 109.0(17) . .
F1 C17 S1 109.0(17) 2_665 .
O4 S2 O4 117.2(14) 3_765 2_645
O4 S2 O4 117.2(15) 3_765 .
O4 S2 O4 117.2(15) 2_645 .
O4 S2 C18 100(3) 3_765 .
O4 S2 C18 100(3) 2_645 .
O4 S2 C18 100(3) . .
S2 O4 C18 7(2) . 19_756
F2 C18 F2 105(3) . 2_645
F2 C18 F2 105(3) . 3_765
F2 C18 F2 105(3) 2_645 3_765
F2 C18 S2 113(3) . .
F2 C18 S2 113(3) 2_645 .
F2 C18 S2 113(3) 3_765 .
N1N C2N C1N 160(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 N1 2.102(15) .
Au1 P1 2.228(4) .
Au1 Au2 3.0085(11) .
Au2 O1 2.077(13) 3_465
Au2 P2 2.209(5) .
Fe1 C7 2.019(14) .
Fe1 C13 2.021(17) .
Fe1 C10 2.02(2) .
Fe1 C15 2.03(2) .
Fe1 C14 2.033(18) .
Fe1 C8 2.041(16) .
Fe1 C11 2.049(17) .
Fe1 C12 2.053(19) .
Fe1 C9 2.061(18) .
Fe1 C16 2.064(17) .
P1 C7 1.804(15) .
P1 C1B 1.818(10) .
P1 C1A 1.826(10) .
P2 C1D 1.761(14) .
P2 C12 1.79(2) .
P2 C1C 1.798(11) .
N1 C6 1.24(2) .
N1 C4 1.31(3) .
O1 C1 1.24(2) .
O1 Au2 2.077(13) 2_675
O2 C1 1.24(3) .
C1 C2 1.52(3) .
C2 C5 1.35(3) .
C2 C3 1.36(3) .
C3 C4 1.35(3) .
C5 C6 1.33(3) .
C7 C11 1.38(2) .
C7 C8 1.41(2) .
C8 C9 1.38(2) .
C9 C10 1.40(3) .
C10 C11 1.47(3) .
C12 C13 1.46(2) .
C12 C16 1.51(2) .
C13 C14 1.39(3) .
C14 C15 1.41(3) .
C15 C16 1.39(3) .
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(10) .
C5C C6C 1.3900 .
C1D C2D 1.3900 .
C1D C6D 1.3900(11) .
C2D C3D 1.3900 .
C3D C4D 1.3900(12) .
C4D C5D 1.3900 .
C5D C6D 1.3900 .
S1 O3 1.473(14) 2_665
S1 O3 1.473(14) 3_565
S1 O3 1.473(14) .
S1 C17 1.83(4) .
C17 F1 1.356(17) 3_565
C17 F1 1.356(17) .
C17 F1 1.356(17) 2_665
S2 O4 1.424(19) 3_765
S2 O4 1.424(18) 2_645
S2 O4 1.424(19) .
S2 C18 1.80(2) .
O4 C18 1.47(2) 19_756
C18 F2 1.353(19) .
C18 F2 1.353(18) 2_645
C18 F2 1.353(18) 3_765
C1N C2N 1.47(2) .
C2N N1N 1.091(19) .
