#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:40:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178662 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/73/4077385.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_4077385
loop_
_publ_author_name
'Canales, Silvia'
'Crespo, Olga'
'Gimeno, M. Concepción'
'Jones, Peter G.'
'Laguna, Antonio'
'Mendizabal, Fernando'
_publ_section_title
;
 Mixed Gold(I)−Gold(III) Complexes with Bridging Selenido Ligands.
 Theoretical Studies of the Gold(I)−Gold(III) Interactions
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4812
_journal_paper_doi               10.1021/om010474m
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C60 H48 Au3 Cl2 F15 Fe O P2 Se'
_chemical_formula_weight         1928.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.780(10)
_cell_angle_beta                 108.150(10)
_cell_angle_gamma                109.650(10)
_cell_formula_units_Z            2
_cell_length_a                   12.344(2)
_cell_length_b                   17.362(2)
_cell_length_c                   17.889(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     3305.2(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  Siemens-P4
_diffrn_measurement_method       theta-2theta
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.612
_exptl_absorpt_correction_T_max  0.5165
_exptl_absorpt_correction_T_min  0.0758
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     698
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.361
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0722P)²+17.3484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                8170
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010474m.cif
_cod_data_source_block           concha31_(complex_3_in_the_MS)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (27 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3305.2(9)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.00844(4) 0.17662(3) 0.45816(2) 0.03098(12) Uani 1 1 d . . .
Au2 Au -0.18153(4) 0.07187(3) 0.29615(3) 0.03217(12) Uani 1 1 d . . .
Au3 Au 0.09194(4) 0.18294(3) 0.26542(2) 0.02978(12) Uani 1 1 d . . .
Se Se 0.03491(10) 0.08717(7) 0.35228(6) 0.0326(3) Uani 1 1 d . . .
P1 P -0.0372(3) 0.25219(17) 0.54840(17) 0.0292(6) Uani 1 1 d . . .
P2 P -0.3771(2) 0.06804(18) 0.25047(17) 0.0311(6) Uani 1 1 d . . .
Fe Fe -0.34977(13) 0.18922(9) 0.42839(9) 0.0299(3) Uani 1 1 d . . .
C1 C -0.1705(9) 0.2737(6) 0.4967(6) 0.028(2) Uani 1 1 d DU . .
C2 C -0.2550(9) 0.2907(6) 0.5304(7) 0.040(2) Uani 1 1 d DU . .
H2 H -0.2536 0.2899 0.5837 0.048 Uiso 1 1 calc R . .
C3 C -0.3408(10) 0.3088(7) 0.4688(8) 0.048(3) Uani 1 1 d DU . .
H3 H -0.4063 0.3230 0.4743 0.058 Uiso 1 1 calc R . .
C4 C -0.3126(10) 0.3024(7) 0.3982(8) 0.043(3) Uani 1 1 d DU . .
H4 H -0.3568 0.3106 0.3482 0.051 Uiso 1 1 calc R . .
C5 C -0.2074(9) 0.2816(6) 0.4144(7) 0.035(2) Uani 1 1 d DU . .
H5 H -0.1682 0.2743 0.3775 0.042 Uiso 1 1 calc R . .
C6 C -0.4250(8) 0.0818(6) 0.3353(6) 0.031(2) Uani 1 1 d DU . .
C7 C -0.5195(9) 0.1099(7) 0.3425(6) 0.039(2) Uani 1 1 d DU . .
H7 H -0.5714 0.1259 0.3018 0.046 Uiso 1 1 calc R . .
C8 C -0.5210(10) 0.1094(7) 0.4214(7) 0.040(3) Uani 1 1 d DU . .
H8 H -0.5754 0.1241 0.4424 0.048 Uiso 1 1 calc R . .
C9 C -0.4286(11) 0.0835(7) 0.4633(7) 0.042(3) Uani 1 1 d DU . .
H9 H -0.4097 0.0781 0.5176 0.050 Uiso 1 1 calc R . .
C10 C -0.3684(10) 0.0667(6) 0.4120(6) 0.034(2) Uani 1 1 d DU . .
H10 H -0.3019 0.0485 0.4257 0.041 Uiso 1 1 calc R . .
C11 C -0.0758(10) 0.2013(6) 0.6254(6) 0.035(2) Uani 1 1 d DU . .
C12 C -0.0683(12) 0.2493(8) 0.6975(7) 0.057(3) Uani 1 1 d DU . .
H12 H -0.0349 0.3095 0.7093 0.068 Uiso 1 1 calc R . .
C13 C -0.1087(14) 0.2105(9) 0.7521(8) 0.066(4) Uani 1 1 d DU . .
H13 H -0.1041 0.2439 0.8006 0.080 Uiso 1 1 calc R . .
C14 C -0.1562(13) 0.1223(8) 0.7357(8) 0.060(3) Uani 1 1 d DU . .
H14 H -0.1826 0.0950 0.7734 0.072 Uiso 1 1 calc R . .
C15 C -0.1644(11) 0.0747(8) 0.6634(8) 0.046(3) Uani 1 1 d DU . .
H15 H -0.1983 0.0145 0.6513 0.056 Uiso 1 1 calc R . .
C16 C -0.1237(10) 0.1139(7) 0.6088(7) 0.040(2) Uani 1 1 d DU . .
H16 H -0.1288 0.0807 0.5601 0.047 Uiso 1 1 calc R . .
C21 C 0.0893(9) 0.3572(7) 0.6078(6) 0.033(2) Uani 1 1 d DU . .
C22 C 0.0654(10) 0.4297(7) 0.6126(6) 0.042(3) Uani 1 1 d DU . .
H22 H -0.0161 0.4265 0.5851 0.050 Uiso 1 1 calc R . .
C23 C 0.1630(12) 0.5074(8) 0.6587(8) 0.058(3) Uani 1 1 d DU . .
H23 H 0.1489 0.5581 0.6618 0.070 Uiso 1 1 calc R . .
C24 C 0.2798(12) 0.5110(8) 0.6997(9) 0.064(4) Uani 1 1 d DU . .
H24 H 0.3457 0.5641 0.7318 0.076 Uiso 1 1 calc R . .
C25 C 0.3024(12) 0.4388(8) 0.6949(10) 0.070(4) Uani 1 1 d DU . .
H25 H 0.3836 0.4422 0.7234 0.084 Uiso 1 1 calc R . .
C26 C 0.2069(11) 0.3605(8) 0.6483(9) 0.060(4) Uani 1 1 d DU . .
H26 H 0.2222 0.3103 0.6445 0.072 Uiso 1 1 calc R . .
C31 C -0.3868(8) 0.1525(7) 0.2027(6) 0.032(2) Uani 1 1 d DU . .
C32 C -0.5028(10) 0.1575(7) 0.1642(6) 0.039(2) Uani 1 1 d DU . .
H32 H -0.5773 0.1149 0.1617 0.046 Uiso 1 1 calc R . .
C33 C -0.5084(11) 0.2240(7) 0.1302(7) 0.046(3) Uani 1 1 d DU . .
H33 H -0.5863 0.2268 0.1042 0.056 Uiso 1 1 calc R . .
C34 C -0.3996(9) 0.2862(8) 0.1345(8) 0.048(3) Uani 1 1 d DU . .
H34 H -0.4031 0.3324 0.1123 0.058 Uiso 1 1 calc R . .
C35 C -0.2851(11) 0.2820(7) 0.1711(7) 0.043(3) Uani 1 1 d DU . .
H35 H -0.2114 0.3253 0.1734 0.051 Uiso 1 1 calc R . .
C36 C -0.2777(10) 0.2158(7) 0.2040(7) 0.037(2) Uani 1 1 d DU . .
H36 H -0.1995 0.2125 0.2274 0.044 Uiso 1 1 calc R . .
C41 C -0.4955(9) -0.0283(7) 0.1738(6) 0.036(2) Uani 1 1 d DU . .
C42 C -0.5833(11) -0.0875(7) 0.1929(8) 0.061(4) Uani 1 1 d DU . .
H42 H -0.5839 -0.0778 0.2463 0.073 Uiso 1 1 calc R . .
C43 C -0.6717(13) -0.1623(8) 0.1319(9) 0.078(5) Uani 1 1 d DU . .
H43 H -0.7331 -0.2031 0.1439 0.093 Uiso 1 1 calc R . .
C44 C -0.6688(12) -0.1761(8) 0.0560(8) 0.061(4) Uani 1 1 d DU . .
H44 H -0.7285 -0.2268 0.0155 0.074 Uiso 1 1 calc R . .
C45 C -0.5834(12) -0.1194(8) 0.0370(8) 0.056(3) Uani 1 1 d DU . .
H45 H -0.5831 -0.1304 -0.0164 0.067 Uiso 1 1 calc R . .
C46 C -0.4949(12) -0.0440(8) 0.0959(7) 0.053(3) Uani 1 1 d DU . .
H46 H -0.4348 -0.0039 0.0825 0.063 Uiso 1 1 calc R . .
C51 C 0.0138(8) 0.0759(7) 0.1673(6) 0.035(2) Uani 1 1 d DU . .
C52 C -0.1109(9) 0.0405(6) 0.1134(6) 0.038(3) Uani 1 1 d DU . .
C53 C -0.1623(10) -0.0316(7) 0.0505(6) 0.044(3) Uani 1 1 d DU . .
C54 C -0.0893(9) -0.0727(8) 0.0380(7) 0.048(3) Uani 1 1 d DU . .
C55 C 0.0342(11) -0.0417(7) 0.0896(7) 0.041(3) Uani 1 1 d DU . .
C56 C 0.0824(9) 0.0308(7) 0.1518(6) 0.035(2) Uani 1 1 d DU . .
F1 F -0.1881(6) 0.0788(5) 0.1233(4) 0.0504(19) Uani 1 1 d DU . .
F2 F -0.2835(7) -0.0616(5) 0.0014(4) 0.065(2) Uani 1 1 d DU . .
F3 F -0.1398(8) -0.1451(5) -0.0225(4) 0.071(2) Uani 1 1 d DU . .
F4 F 0.1055(8) -0.0813(5) 0.0772(4) 0.061(2) Uani 1 1 d DU . .
F5 F 0.2057(5) 0.0622(4) 0.1998(4) 0.0456(17) Uani 1 1 d DU . .
C61 C 0.1426(8) 0.2589(6) 0.1926(6) 0.035(2) Uani 1 1 d DU . .
C62 C 0.2657(10) 0.2988(6) 0.2020(6) 0.040(3) Uani 1 1 d DU . .
C63 C 0.3019(11) 0.3491(7) 0.1523(8) 0.051(3) Uani 1 1 d DU . .
C64 C 0.2130(9) 0.3593(9) 0.0919(8) 0.056(3) Uani 1 1 d DU . .
C65 C 0.0917(12) 0.3225(8) 0.0799(8) 0.056(3) Uani 1 1 d DU . .
C66 C 0.0581(10) 0.2724(7) 0.1301(7) 0.043(3) Uani 1 1 d DU . .
F6 F 0.3578(6) 0.2893(5) 0.2611(5) 0.057(2) Uani 1 1 d DU . .
F7 F 0.4239(7) 0.3885(5) 0.1651(6) 0.075(3) Uani 1 1 d DU . .
F8 F 0.2456(9) 0.4075(7) 0.0418(7) 0.092(3) Uani 1 1 d DU . .
F9 F 0.0028(8) 0.3307(7) 0.0185(6) 0.096(3) Uani 1 1 d DU . .
F10 F -0.0648(6) 0.2370(6) 0.1175(5) 0.065(2) Uani 1 1 d DU . .
C71 C 0.1776(9) 0.2907(7) 0.3635(6) 0.037(3) Uani 1 1 d DU . .
C72 C 0.1287(9) 0.3513(6) 0.3701(6) 0.034(2) Uani 1 1 d DU . .
C73 C 0.1900(10) 0.4255(6) 0.4321(6) 0.043(3) Uani 1 1 d DU . .
C74 C 0.3055(10) 0.4422(7) 0.4915(7) 0.044(3) Uani 1 1 d DU . .
C75 C 0.3556(10) 0.3817(7) 0.4856(7) 0.047(3) Uani 1 1 d DU . .
C76 C 0.2914(10) 0.3084(7) 0.4230(7) 0.043(3) Uani 1 1 d DU . .
F11 F 0.0165(6) 0.3388(4) 0.3148(4) 0.0509(19) Uani 1 1 d DU . .
F12 F 0.1392(8) 0.4829(5) 0.4375(5) 0.069(2) Uani 1 1 d DU . .
F13 F 0.3683(8) 0.5142(4) 0.5510(5) 0.065(2) Uani 1 1 d DU . .
F14 F 0.4694(7) 0.3988(5) 0.5423(4) 0.061(2) Uani 1 1 d DU . .
F15 F 0.3465(6) 0.2537(4) 0.4212(4) 0.0488(18) Uani 1 1 d DU . .
C99 C 0.6017(18) -0.153(4) 0.342(3) 0.17(2) Uiso 0.54(3) 1 d PDU A 1
H99A H 0.6094 -0.1004 0.3244 0.204 Uiso 0.54(3) 1 calc PR A 1
H99B H 0.5961 -0.1964 0.2971 0.204 Uiso 0.54(3) 1 calc PR A 1
Cl1 Cl 0.474(2) -0.1886(10) 0.3654(11) 0.145(7) Uani 0.54(3) 1 d PDU A 1
Cl2 Cl 0.7259(18) -0.1339(14) 0.4279(13) 0.156(9) Uani 0.54(3) 1 d PDU A 1
C99' C 0.699(4) -0.172(5) 0.431(5) 0.17(2) Uiso 0.46(3) 1 d PDU A 2
H99C H 0.7237 -0.2210 0.4291 0.199 Uiso 0.46(3) 1 calc PR A 2
H99D H 0.7100 -0.1497 0.4881 0.199 Uiso 0.46(3) 1 calc PR A 2
Cl1' Cl 0.792(2) -0.0956(13) 0.4020(10) 0.124(7) Uani 0.46(3) 1 d PDU A 2
Cl2' Cl 0.548(4) -0.205(3) 0.369(2) 0.266(17) Uani 0.46(3) 1 d PDU A 2
C81 C 0.739(3) 0.4628(19) 0.7288(18) 0.169(12) Uiso 1 1 d DU B 2
H81A H 0.6539 0.4279 0.7229 0.202 Uiso 1 1 calc R B 2
H81B H 0.7489 0.4482 0.6773 0.202 Uiso 1 1 calc R B 2
H81C H 0.7531 0.5229 0.7427 0.202 Uiso 1 1 calc R B 2
C82 C 0.830(2) 0.447(2) 0.795(2) 0.206(14) Uiso 1 1 d DU B 2
H82A H 0.8177 0.4598 0.8466 0.248 Uiso 1 1 calc R B 2
H82B H 0.8145 0.3857 0.7810 0.248 Uiso 1 1 calc R B 2
C83 C 0.958(2) 0.497(2) 0.8075(19) 0.204(14) Uiso 1 1 d DU B 2
H83A H 0.9779 0.5577 0.8308 0.244 Uiso 1 1 calc R B 2
H83B H 0.9663 0.4921 0.7539 0.244 Uiso 1 1 calc R B 2
C84 C 1.050(3) 0.472(2) 0.862(2) 0.225(16) Uiso 1 1 d DU B 2
H84A H 1.0056 0.4176 0.8708 0.270 Uiso 1 1 calc R B 2
H84B H 1.1057 0.4644 0.8350 0.270 Uiso 1 1 calc R B 2
C85 C 1.124(4) 0.535(3) 0.940(3) 0.37(3) Uiso 1 1 d DU B 2
H85A H 1.1822 0.5154 0.9749 0.445 Uiso 1 1 calc R B 2
H85B H 1.0695 0.5439 0.9672 0.445 Uiso 1 1 calc R B 2
H85C H 1.1715 0.5892 0.9320 0.445 Uiso 1 1 calc R B 2
O87 O 0.690(3) 0.8451(19) 0.1708(19) 0.267(14) Uiso 1 1 d DU C 2
C88 C 0.790(3) 0.814(3) 0.183(3) 0.26(2) Uiso 1 1 d DU C 2
H88A H 0.8170 0.8054 0.2385 0.308 Uiso 1 1 calc R C 2
H88B H 0.8633 0.8562 0.1781 0.308 Uiso 1 1 calc R C 2
C89 C 0.742(5) 0.732(3) 0.120(3) 0.37(3) Uiso 1 1 d DU C 2
H89A H 0.7033 0.6847 0.1405 0.445 Uiso 1 1 calc R C 2
H89B H 0.8114 0.7248 0.1083 0.445 Uiso 1 1 calc R C 2
H89C H 0.6806 0.7320 0.0699 0.445 Uiso 1 1 calc R C 2
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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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_publ_flag
P1 Au1 Se 174.16(7) y
P1 Au1 Au2 121.34(7) y
Se Au1 Au2 52.97(3) y
P2 Au2 Se 175.51(8) y
P2 Au2 Au1 122.77(7) y
Se Au2 Au1 53.23(3) y
C61 Au3 C71 88.8(4) y
C61 Au3 C51 90.2(4) y
C71 Au3 C51 177.5(3) y
C61 Au3 Se 177.7(2) y
C71 Au3 Se 92.4(3) y
C51 Au3 Se 88.4(3) y
Au2 Se Au1 73.81(3) y
Au2 Se Au3 91.01(4) y
Au1 Se Au3 103.63(4) y
C1 P1 C11 105.0(5) ?
C1 P1 C21 105.4(4) ?
C11 P1 C21 104.7(5) ?
C1 P1 Au1 111.0(3) y
C11 P1 Au1 115.8(3) y
C21 P1 Au1 113.9(3) y
C6 P2 C31 106.8(5) ?
C6 P2 C41 107.8(4) ?
C31 P2 C41 104.3(5) ?
C6 P2 Au2 109.7(3) y
C31 P2 Au2 112.3(3) y
C41 P2 Au2 115.4(3) y
C10 Fe C7 69.3(5) ?
C10 Fe C6 41.4(4) ?
C7 Fe C6 41.5(4) ?
C10 Fe C1 112.5(4) ?
C7 Fe C1 169.3(4) ?
C6 Fe C1 133.0(4) ?
C10 Fe C4 153.4(5) ?
C7 Fe C4 104.9(5) ?
C6 Fe C4 117.2(5) ?
C1 Fe C4 68.6(4) ?
C10 Fe C9 40.3(4) ?
C7 Fe C9 68.3(4) ?
C6 Fe C9 68.5(4) ?
C1 Fe C9 120.3(4) ?
C4 Fe C9 163.2(5) ?
C10 Fe C5 122.3(4) ?
C7 Fe C5 128.5(4) ?
C6 Fe C5 110.6(4) ?
C1 Fe C5 41.2(4) ?
C4 Fe C5 40.4(4) ?
C9 Fe C5 155.3(5) ?
C10 Fe C2 131.2(4) ?
C7 Fe C2 145.6(4) ?
C6 Fe C2 171.5(4) ?
C1 Fe C2 41.3(3) ?
C4 Fe C2 68.4(5) ?
C9 Fe C2 108.1(5) ?
C5 Fe C2 69.0(5) ?
C10 Fe C8 68.1(4) ?
C7 Fe C8 40.6(4) ?
C6 Fe C8 68.7(4) ?
C1 Fe C8 150.0(4) ?
C4 Fe C8 125.1(5) ?
C9 Fe C8 40.0(5) ?
C5 Fe C8 164.5(5) ?
C2 Fe C8 114.1(4) ?
C10 Fe C3 166.4(5) ?
C7 Fe C3 112.5(4) ?
C6 Fe C3 147.8(4) ?
C1 Fe C3 68.5(4) ?
C4 Fe C3 40.1(5) ?
C9 Fe C3 126.7(5) ?
C5 Fe C3 67.9(4) ?
C2 Fe C3 40.5(4) ?
C8 Fe C3 104.0(5) ?
C5 C1 C2 107.4(10) ?
C5 C1 P1 125.3(7) ?
C2 C1 P1 127.3(8) ?
C5 C1 Fe 69.6(5) ?
C2 C1 Fe 69.6(5) ?
P1 C1 Fe 128.6(5) ?
C3 C2 C1 107.2(10) ?
C3 C2 Fe 69.9(6) ?
C1 C2 Fe 69.1(5) ?
C4 C3 C2 108.9(9) ?
C4 C3 Fe 69.5(6) ?
C2 C3 Fe 69.6(6) ?
C3 C4 C5 108.7(9) ?
C3 C4 Fe 70.3(6) ?
C5 C4 Fe 70.0(6) ?
C4 C5 C1 107.7(9) ?
C4 C5 Fe 69.6(6) ?
C1 C5 Fe 69.2(5) ?
C10 C6 C7 106.9(10) ?
C10 C6 P2 123.4(7) ?
C7 C6 P2 129.7(8) ?
C10 C6 Fe 69.1(6) ?
C7 C6 Fe 69.1(5) ?
P2 C6 Fe 125.7(5) ?
C8 C7 C6 107.6(9) ?
C8 C7 Fe 70.6(6) ?
C6 C7 Fe 69.4(5) ?
C9 C8 C7 108.5(9) ?
C9 C8 Fe 69.8(6) ?
C7 C8 Fe 68.8(6) ?
C8 C9 C10 109.0(9) ?
C8 C9 Fe 70.3(6) ?
C10 C9 Fe 69.2(6) ?
C9 C10 C6 108.0(9) ?
C9 C10 Fe 70.5(6) ?
C6 C10 Fe 69.5(6) ?
C16 C11 C12 119.4(12) ?
C16 C11 P1 119.6(8) ?
C12 C11 P1 120.7(8) ?
C13 C12 C11 120.9(11) ?
C12 C13 C14 119.8(12) ?
C15 C14 C13 119.0(13) ?
C16 C15 C14 120.9(11) ?
C11 C16 C15 119.9(11) ?
C22 C21 C26 121.5(11) ?
C22 C21 P1 120.5(7) ?
C26 C21 P1 118.0(8) ?
C21 C22 C23 118.7(11) ?
C24 C23 C22 120.1(12) ?
C25 C24 C23 120.8(12) ?
C24 C25 C26 120.3(12) ?
C21 C26 C25 118.7(12) ?
C36 C31 C32 118.5(11) ?
C36 C31 P2 120.2(8) ?
C32 C31 P2 121.3(8) ?
C33 C32 C31 120.6(10) ?
C34 C33 C32 119.5(10) ?
C33 C34 C35 120.8(12) ?
C36 C35 C34 120.6(11) ?
C35 C36 C31 119.9(10) ?
C46 C41 C42 119.7(11) ?
C46 C41 P2 119.2(8) ?
C42 C41 P2 121.0(8) ?
C41 C42 C43 119.0(11) ?
C44 C43 C42 119.9(12) ?
C45 C44 C43 121.5(12) ?
C44 C45 C46 120.0(12) ?
C41 C46 C45 119.7(11) ?
C56 C51 C52 114.0(10) ?
C56 C51 Au3 121.7(7) y
C52 C51 Au3 124.3(7) y
F1 C52 C53 117.1(9) ?
F1 C52 C51 119.2(9) ?
C53 C52 C51 123.7(9) ?
F2 C53 C52 120.0(10) ?
F2 C53 C54 120.5(10) ?
C52 C53 C54 119.5(10) ?
F3 C54 C53 119.9(9) ?
F3 C54 C55 120.3(9) ?
C53 C54 C55 119.7(11) ?
F4 C55 C56 121.1(10) ?
F4 C55 C54 119.8(10) ?
C56 C55 C54 119.1(10) ?
F5 C56 C55 118.1(9) ?
F5 C56 C51 117.9(9) ?
C55 C56 C51 124.0(9) ?
C66 C61 C62 114.9(11) ?
C66 C61 Au3 123.4(7) y
C62 C61 Au3 121.7(8) y
F6 C62 C61 120.4(10) ?
F6 C62 C63 116.9(9) ?
C61 C62 C63 122.8(10) ?
F7 C63 C64 120.5(11) ?
F7 C63 C62 120.6(11) ?
C64 C63 C62 118.8(11) ?
C65 C64 C63 121.2(13) ?
C65 C64 F8 118.6(10) ?
C63 C64 F8 120.2(10) ?
F9 C65 C64 121.4(12) ?
F9 C65 C66 119.9(11) ?
C64 C65 C66 118.7(11) ?
F10 C66 C61 118.9(10) ?
F10 C66 C65 117.5(10) ?
C61 C66 C65 123.6(10) ?
C76 C71 C72 116.2(10) ?
C76 C71 Au3 121.0(7) y
C72 C71 Au3 122.7(7) y
F11 C72 C73 117.2(9) ?
F11 C72 C71 120.3(9) ?
C73 C72 C71 122.6(9) ?
F12 C73 C72 121.1(10) ?
F12 C73 C74 118.7(9) ?
C72 C73 C74 120.2(9) ?
F13 C74 C73 121.6(9) ?
F13 C74 C75 120.6(9) ?
C73 C74 C75 117.8(10) ?
F14 C75 C76 122.1(10) ?
F14 C75 C74 117.8(9) ?
C76 C75 C74 120.2(9) ?
F15 C76 C75 116.5(9) ?
F15 C76 C71 120.4(9) ?
C75 C76 C71 123.1(9) ?
Cl1 C99 Cl2 107(3) ?
Cl2' C99' Cl1' 110(4) ?
C83 C82 C81 112(2) ?
C82 C83 C84 114(3) ?
C85 C84 C83 112(2) ?
O87 C88 C89 109(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 2.266(3) y
Au1 Se 2.4569(11) y
Au1 Au2 2.9457(9) y
Au2 P2 2.269(3) y
Au2 Se 2.4486(12) y
Au3 C61 2.060(12) y
Au3 C71 2.079(11) y
Au3 C51 2.079(11) y
Au3 Se 2.5038(13) y
P1 C1 1.806(11) ?
P1 C11 1.834(12) ?
P1 C21 1.849(11) ?
P2 C6 1.808(11) ?
P2 C31 1.814(12) ?
P2 C41 1.817(11) ?
Fe C10 2.031(11) ?
Fe C7 2.032(10) ?
Fe C6 2.036(10) ?
Fe C1 2.047(9) ?
Fe C4 2.048(11) ?
Fe C9 2.048(12) ?
Fe C5 2.053(10) ?
Fe C2 2.053(10) ?
Fe C8 2.055(10) ?
Fe C3 2.058(11) ?
C1 C5 1.441(13) ?
C1 C2 1.445(12) ?
C2 C3 1.423(14) ?
C3 C4 1.410(18) ?
C4 C5 1.417(14) ?
C6 C10 1.436(13) ?
C6 C7 1.440(13) ?
C7 C8 1.419(14) ?
C8 C9 1.403(17) ?
C9 C10 1.406(13) ?
C11 C16 1.381(13) ?
C11 C12 1.396(13) ?
C12 C13 1.382(15) ?
C13 C14 1.394(15) ?
C14 C15 1.393(14) ?
C15 C16 1.388(15) ?
C21 C22 1.383(12) ?
C21 C26 1.384(13) ?
C22 C23 1.393(14) ?
C23 C24 1.375(14) ?
C24 C25 1.369(14) ?
C25 C26 1.391(14) ?
C31 C36 1.414(12) ?
C31 C32 1.420(12) ?
C32 C33 1.387(14) ?
C33 C34 1.383(13) ?
C34 C35 1.392(13) ?
C35 C36 1.378(14) ?
C41 C46 1.386(13) ?
C41 C42 1.388(13) ?
C42 C43 1.411(14) ?
C43 C44 1.360(15) ?
C44 C45 1.347(14) ?
C45 C46 1.401(14) ?
C51 C56 1.393(12) ?
C51 C52 1.398(12) ?
C52 F1 1.371(11) ?
C52 C53 1.370(13) ?
C53 F2 1.346(11) ?
C53 C54 1.374(13) ?
C54 F3 1.351(13) ?
C54 C55 1.379(13) ?
C55 F4 1.335(11) ?
C55 C56 1.372(13) ?
C56 F5 1.361(11) ?
C61 C66 1.379(13) ?
C61 C62 1.386(13) ?
C62 F6 1.364(12) ?
C62 C63 1.395(15) ?
C63 F7 1.356(12) ?
C63 C64 1.360(14) ?
C64 C65 1.347(14) ?
C64 F8 1.367(16) ?
C65 F9 1.351(13) ?
C65 C66 1.391(15) ?
C66 F10 1.361(11) ?
C71 C76 1.376(12) ?
C71 C72 1.385(12) ?
C72 F11 1.354(11) ?
C72 C73 1.378(13) ?
C73 F12 1.351(11) ?
C73 C74 1.393(13) ?
C74 F13 1.332(13) ?
C74 C75 1.395(13) ?
C75 F14 1.357(11) ?
C75 C76 1.372(13) ?
C76 F15 1.343(11) ?
C99 Cl1 1.69(3) ?
C99 Cl2 1.70(3) ?
C99' Cl2' 1.69(3) ?
C99' Cl1' 1.70(3) ?
C81 C82 1.49(2) ?
C82 C83 1.45(2) ?
C83 C84 1.47(2) ?
C84 C85 1.45(2) ?
O87 C88 1.48(2) ?
C88 C89 1.50(2) ?
