#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302081.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_4302081
loop_
_publ_author_name
'Olga Crespo'
'M. Concepción Gimeno'
'Antonio Laguna'
'Monika Kulcsar'
'Cristian Silvestru'
_publ_section_title
;
Gold Complexes with the Selenolate Ligand [2-(Me2NCH2)C6H4Se]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4134
_journal_page_last               4142
_journal_paper_doi               10.1021/ic802396g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C58 H66 Au2 Fe N2 O2 P2 Se2'
_chemical_formula_weight         1492.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.809(3)
_cell_length_b                   14.032(3)
_cell_length_c                   23.316(5)
_cell_measurement_reflns_used    52914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.12
_cell_measurement_theta_min      3.64
_cell_volume                     5474.1(19)
_computing_cell_refinement       'Crysalis RED'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur Oxford Difracction'
_diffrn_measurement_method       'ω rotations'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    7.040
_exptl_absorpt_correction_T_max  0.3333
_exptl_absorpt_correction_T_min  0.1651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0181
_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)+(0.0089P)²+11.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                8889
_reflns_number_total             9571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802396g_si_002.cif
_cod_data_source_block           c165s
_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_cell_volume        5474.0(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4302081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.688103(6) -0.031144(8) 0.113188(5) 0.01339(3) Uani 1 1 d . . .
Au2 Au 0.814235(6) 0.095220(8) 0.068521(5) 0.01440(3) Uani 1 1 d . . .
Fe1 Fe 0.77143(2) 0.16289(3) 0.237652(18) 0.01302(9) Uani 1 1 d . . .
C1 C 0.66023(16) 0.1690(2) 0.19300(12) 0.0133(6) Uani 1 1 d . . .
C2 C 0.65608(17) 0.1997(2) 0.25115(13) 0.0169(6) Uani 1 1 d . . .
H2 H 0.6248 0.1716 0.2785 0.020 Uiso 1 1 calc R . .
C3 C 0.70738(18) 0.2801(2) 0.26064(14) 0.0198(7) Uani 1 1 d . . .
H3 H 0.7162 0.3150 0.2956 0.024 Uiso 1 1 calc R . .
C4 C 0.74332(18) 0.2993(2) 0.20900(14) 0.0189(7) Uani 1 1 d . . .
H4 H 0.7800 0.3492 0.2034 0.023 Uiso 1 1 calc R . .
C5 C 0.71472(17) 0.2309(2) 0.16736(13) 0.0155(6) Uani 1 1 d . . .
H5 H 0.7292 0.2267 0.1290 0.019 Uiso 1 1 calc R . .
C6 C 0.81628(17) 0.0271(2) 0.23227(13) 0.0153(6) Uani 1 1 d . . .
H6 H 0.7935 -0.0235 0.2091 0.018 Uiso 1 1 calc R . .
C7 C 0.80056(17) 0.0476(2) 0.28965(13) 0.0162(6) Uani 1 1 d . . .
H7 H 0.7651 0.0134 0.3115 0.019 Uiso 1 1 calc R . .
C8 C 0.84725(17) 0.1284(2) 0.30898(13) 0.0169(6) Uani 1 1 d . . .
H8 H 0.8484 0.1572 0.3459 0.020 Uiso 1 1 calc R . .
C9 C 0.89156(17) 0.1581(2) 0.26339(13) 0.0154(6) Uani 1 1 d . . .
H9 H 0.9277 0.2102 0.2646 0.019 Uiso 1 1 calc R . .
C10 C 0.87253(17) 0.0961(2) 0.21534(13) 0.0150(6) Uani 1 1 d . . .
P1 P 0.60792(4) 0.06982(5) 0.15768(3) 0.01264(15) Uani 1 1 d . . .
C11 C 0.53113(17) 0.1215(2) 0.10718(12) 0.0134(6) Uani 1 1 d . . .
C12 C 0.48511(19) 0.0608(2) 0.07051(14) 0.0213(7) Uani 1 1 d . . .
H12 H 0.4935 -0.0061 0.0728 0.026 Uiso 1 1 calc R . .
C13 C 0.42731(19) 0.0978(2) 0.03085(14) 0.0240(7) Uani 1 1 d . . .
H13 H 0.3949 0.0560 0.0065 0.029 Uiso 1 1 calc R . .
C14 C 0.41601(18) 0.1957(2) 0.02621(14) 0.0220(7) Uani 1 1 d . . .
H14 H 0.3767 0.2208 -0.0017 0.026 Uiso 1 1 calc R . .
C15 C 0.46164(19) 0.2558(2) 0.06202(15) 0.0259(8) Uani 1 1 d . . .
H15 H 0.4541 0.3227 0.0588 0.031 Uiso 1 1 calc R . .
C16 C 0.51886(18) 0.2193(2) 0.10295(14) 0.0207(7) Uani 1 1 d . . .
H16 H 0.5497 0.2612 0.1282 0.025 Uiso 1 1 calc R . .
C21 C 0.55509(18) 0.0171(2) 0.21440(13) 0.0156(6) Uani 1 1 d . . .
C22 C 0.47754(19) 0.0461(2) 0.22281(14) 0.0213(7) Uani 1 1 d . . .
H22 H 0.4513 0.0928 0.1983 0.026 Uiso 1 1 calc R . .
C23 C 0.4390(2) 0.0063(2) 0.26717(16) 0.0308(8) Uani 1 1 d . . .
H23 H 0.3861 0.0253 0.2729 0.037 Uiso 1 1 calc R . .
C24 C 0.4779(2) -0.0612(2) 0.30318(15) 0.0318(9) Uani 1 1 d . . .
H24 H 0.4515 -0.0880 0.3336 0.038 Uiso 1 1 calc R . .
C25 C 0.5547(2) -0.0900(2) 0.29529(14) 0.0267(8) Uani 1 1 d . . .
H25 H 0.5810 -0.1360 0.3202 0.032 Uiso 1 1 calc R . .
C26 C 0.59313(19) -0.0511(2) 0.25056(14) 0.0200(7) Uani 1 1 d . . .
H26 H 0.6457 -0.0712 0.2447 0.024 Uiso 1 1 calc R . .
P2 P 0.90808(4) 0.10633(5) 0.14486(3) 0.01278(15) Uani 1 1 d . . .
C31 C 0.98855(17) 0.0202(2) 0.14290(13) 0.0149(6) Uani 1 1 d . . .
C32 C 1.01844(17) 0.0039(2) 0.08969(13) 0.0175(6) Uani 1 1 d . . .
H32 H 0.9950 0.0354 0.0562 0.021 Uiso 1 1 calc R . .
C33 C 1.08213(19) -0.0582(2) 0.08568(15) 0.0238(7) Uani 1 1 d . . .
H33 H 1.1029 -0.0681 0.0497 0.029 Uiso 1 1 calc R . .
C34 C 1.11505(19) -0.1053(2) 0.13406(16) 0.0258(8) Uani 1 1 d . . .
H34 H 1.1584 -0.1480 0.1313 0.031 Uiso 1 1 calc R . .
C35 C 1.08528(19) -0.0909(2) 0.18683(15) 0.0245(7) Uani 1 1 d . . .
H35 H 1.1081 -0.1239 0.2200 0.029 Uiso 1 1 calc R . .
C36 C 1.02211(18) -0.0282(2) 0.19126(14) 0.0203(7) Uani 1 1 d . . .
H36 H 1.0019 -0.0184 0.2275 0.024 Uiso 1 1 calc R . .
C41 C 0.95819(17) 0.2220(2) 0.14962(12) 0.0148(6) Uani 1 1 d . . .
C42 C 0.91732(18) 0.3025(2) 0.12809(13) 0.0191(7) Uani 1 1 d . . .
H42 H 0.8649 0.2965 0.1092 0.023 Uiso 1 1 calc R . .
C43 C 0.9529(2) 0.3916(2) 0.13412(14) 0.0237(7) Uani 1 1 d . . .
H43 H 0.9247 0.4464 0.1194 0.028 Uiso 1 1 calc R . .
C44 C 1.0290(2) 0.4011(2) 0.16152(14) 0.0250(7) Uani 1 1 d . . .
H44 H 1.0533 0.4622 0.1652 0.030 Uiso 1 1 calc R . .
C45 C 1.07003(19) 0.3214(2) 0.18360(14) 0.0234(7) Uani 1 1 d . . .
H45 H 1.1222 0.3281 0.2028 0.028 Uiso 1 1 calc R . .
C46 C 1.03500(18) 0.2321(2) 0.17760(13) 0.0199(7) Uani 1 1 d . . .
H46 H 1.0633 0.1776 0.1926 0.024 Uiso 1 1 calc R . .
Se1 Se 0.777488(17) -0.13741(2) 0.068287(13) 0.01565(7) Uani 1 1 d . . .
C51 C 0.79993(18) -0.2309(2) 0.12817(13) 0.0157(6) Uani 1 1 d . . .
C52 C 0.74437(18) -0.2524(2) 0.16720(13) 0.0190(7) Uani 1 1 d . . .
H52 H 0.6957 -0.2178 0.1656 0.023 Uiso 1 1 calc R . .
C53 C 0.7591(2) -0.3235(2) 0.20819(14) 0.0244(7) Uani 1 1 d . . .
H53 H 0.7210 -0.3368 0.2346 0.029 Uiso 1 1 calc R . .
C54 C 0.8300(2) -0.3752(2) 0.21050(14) 0.0264(8) Uani 1 1 d . . .
H54 H 0.8399 -0.4253 0.2377 0.032 Uiso 1 1 calc R . .
C55 C 0.88617(19) -0.3527(2) 0.17242(14) 0.0228(7) Uani 1 1 d . . .
H55 H 0.9350 -0.3872 0.1747 0.027 Uiso 1 1 calc R . .
C56 C 0.87292(17) -0.2812(2) 0.13111(13) 0.0168(6) Uani 1 1 d . . .
C57 C 0.93501(18) -0.2572(2) 0.09090(14) 0.0204(7) Uani 1 1 d . . .
H57A H 0.9439 -0.1875 0.0914 0.024 Uiso 1 1 calc R . .
H57B H 0.9861 -0.2883 0.1050 0.024 Uiso 1 1 calc R . .
N1 N 0.91213(15) -0.28762(19) 0.03171(12) 0.0203(6) Uani 1 1 d . . .
C58 C 0.9249(2) -0.3895(2) 0.02486(17) 0.0315(8) Uani 1 1 d . . .
H58A H 0.9818 -0.4041 0.0338 0.047 Uiso 1 1 calc R . .
H58B H 0.9080 -0.4081 -0.0150 0.047 Uiso 1 1 calc R . .
H58C H 0.8936 -0.4248 0.0512 0.047 Uiso 1 1 calc R . .
C59 C 0.9537(2) -0.2326(3) -0.00885(16) 0.0319(8) Uani 1 1 d . . .
H59A H 0.9396 -0.1651 -0.0059 0.048 Uiso 1 1 calc R . .
H59B H 0.9381 -0.2552 -0.0481 0.048 Uiso 1 1 calc R . .
H59C H 1.0115 -0.2403 0.0000 0.048 Uiso 1 1 calc R . .
Se2 Se 0.718013(17) 0.11089(2) -0.015330(13) 0.01696(7) Uani 1 1 d . . .
C61 C 0.73564(17) 0.2404(2) -0.03854(13) 0.0155(6) Uani 1 1 d . . .
C62 C 0.80523(18) 0.2896(2) -0.01939(13) 0.0191(7) Uani 1 1 d . . .
H62 H 0.8459 0.2577 0.0044 0.023 Uiso 1 1 calc R . .
C63 C 0.81632(19) 0.3837(2) -0.03425(13) 0.0208(7) Uani 1 1 d . . .
H63 H 0.8635 0.4165 -0.0199 0.025 Uiso 1 1 calc R . .
C64 C 0.7586(2) 0.4299(2) -0.07002(13) 0.0213(7) Uani 1 1 d . . .
H64 H 0.7656 0.4948 -0.0800 0.026 Uiso 1 1 calc R . .
C65 C 0.69015(19) 0.3810(2) -0.09148(13) 0.0202(7) Uani 1 1 d . . .
H65 H 0.6514 0.4124 -0.1172 0.024 Uiso 1 1 calc R . .
C66 C 0.67731(17) 0.2865(2) -0.07598(13) 0.0161(6) Uani 1 1 d . . .
C67 C 0.60255(17) 0.2326(2) -0.09888(14) 0.0193(7) Uani 1 1 d . . .
H67A H 0.6183 0.1785 -0.1225 0.023 Uiso 1 1 calc R . .
H67B H 0.5769 0.2061 -0.0659 0.023 Uiso 1 1 calc R . .
N2 N 0.54408(15) 0.29066(19) -0.13358(11) 0.0188(6) Uani 1 1 d . . .
C68 C 0.49104(19) 0.2296(3) -0.17036(15) 0.0262(8) Uani 1 1 d . . .
H68A H 0.5223 0.1934 -0.1963 0.039 Uiso 1 1 calc R . .
H68B H 0.4515 0.2689 -0.1932 0.039 Uiso 1 1 calc R . .
H68C H 0.4635 0.1853 -0.1464 0.039 Uiso 1 1 calc R . .
C69 C 0.4970(2) 0.3479(3) -0.09683(15) 0.0276(8) Uani 1 1 d . . .
H69A H 0.4595 0.3879 -0.1209 0.041 Uiso 1 1 calc R . .
H69B H 0.5327 0.3886 -0.0718 0.041 Uiso 1 1 calc R . .
H69C H 0.4671 0.3057 -0.0731 0.041 Uiso 1 1 calc R . .
O1 O 0.33360(15) 0.21338(19) 0.16973(11) 0.0363(6) Uani 1 1 d . . .
C70 C 0.2396(3) 0.1078(3) 0.1222(2) 0.0540(12) Uani 1 1 d . . .
H70A H 0.2640 0.0611 0.1498 0.081 Uiso 1 1 calc R . .
H70B H 0.2454 0.0861 0.0829 0.081 Uiso 1 1 calc R . .
H70C H 0.1827 0.1144 0.1275 0.081 Uiso 1 1 calc R . .
C71 C 0.2799(2) 0.2014(3) 0.13203(15) 0.0279(8) Uani 1 1 d . . .
C72 C 0.2499(2) 0.2815(3) 0.09332(17) 0.0406(10) Uani 1 1 d . . .
H72A H 0.1995 0.3056 0.1056 0.061 Uiso 1 1 calc R . .
H72B H 0.2411 0.2583 0.0536 0.061 Uiso 1 1 calc R . .
H72C H 0.2896 0.3329 0.0955 0.061 Uiso 1 1 calc R . .
O2 O 0.7711(3) 0.4636(4) 0.0999(2) 0.0535(13) Uani 0.60 1 d P . .
O3 O 0.5836(4) 0.5263(5) 0.0012(3) 0.0441(18) Uani 0.40 1 d P . .
C73 C 0.7038(2) 0.5827(3) 0.04541(19) 0.0399(10) Uani 1 1 d . . .
C74 C 0.7106(4) 0.4874(5) 0.0697(3) 0.0354(15) Uani 0.60 1 d P . .
C75 C 0.6451(2) 0.4157(3) 0.05897(17) 0.0396(10) Uani 1 1 d . . .
C76 C 0.6411(5) 0.5066(5) 0.0343(3) 0.0166(16) Uani 0.40 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'
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'
Au Au -2.0133 8.8022 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Se1 177.96(2) . . ?
P1 Au1 Au2 104.93(3) . . ?
Se1 Au1 Au2 74.22(2) . . ?
P2 Au2 Se2 170.61(2) . . ?
P2 Au2 Au1 103.18(2) . . ?
Se2 Au2 Au1 83.992(17) . . ?
C5 Fe1 C10 110.05(12) . . ?
C5 Fe1 C9 128.19(12) . . ?
C10 Fe1 C9 40.80(12) . . ?
C5 Fe1 C1 40.89(11) . . ?
C10 Fe1 C1 128.83(12) . . ?
C9 Fe1 C1 166.58(11) . . ?
C5 Fe1 C7 154.81(12) . . ?
C10 Fe1 C7 68.47(11) . . ?
C9 Fe1 C7 68.22(12) . . ?
C1 Fe1 C7 119.12(12) . . ?
C5 Fe1 C8 164.09(12) . . ?
C10 Fe1 C8 68.44(12) . . ?
C9 Fe1 C8 40.40(12) . . ?
C1 Fe1 C8 152.25(12) . . ?
C7 Fe1 C8 40.68(12) . . ?
C5 Fe1 C6 121.80(12) . . ?
C10 Fe1 C6 40.88(11) . . ?
C9 Fe1 C6 68.36(12) . . ?
C1 Fe1 C6 109.21(12) . . ?
C7 Fe1 C6 40.35(12) . . ?
C8 Fe1 C6 68.19(12) . . ?
C5 Fe1 C2 68.48(12) . . ?
C10 Fe1 C2 165.56(12) . . ?
C9 Fe1 C2 151.41(12) . . ?
C1 Fe1 C2 40.72(11) . . ?
C7 Fe1 C2 106.40(12) . . ?
C8 Fe1 C2 117.11(12) . . ?
C6 Fe1 C2 126.69(12) . . ?
C5 Fe1 C3 67.85(12) . . ?
C10 Fe1 C3 153.55(12) . . ?
C9 Fe1 C3 118.26(12) . . ?
C1 Fe1 C3 68.05(12) . . ?
C7 Fe1 C3 125.13(12) . . ?
C8 Fe1 C3 106.03(12) . . ?
C6 Fe1 C3 163.12(12) . . ?
C2 Fe1 C3 40.40(12) . . ?
C5 Fe1 C4 40.24(12) . . ?
C10 Fe1 C4 120.69(12) . . ?
C9 Fe1 C4 108.24(12) . . ?
C1 Fe1 C4 68.20(12) . . ?
C7 Fe1 C4 162.74(12) . . ?
C8 Fe1 C4 125.79(13) . . ?
C6 Fe1 C4 155.73(12) . . ?
C2 Fe1 C4 68.15(12) . . ?
C3 Fe1 C4 40.32(12) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 P1 126.8(2) . . ?
C5 C1 P1 125.5(2) . . ?
C2 C1 Fe1 69.91(16) . . ?
C5 C1 Fe1 69.49(16) . . ?
P1 C1 Fe1 125.47(15) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 Fe1 69.96(16) . . ?
C1 C2 Fe1 69.37(16) . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe1 69.97(17) . . ?
C2 C3 Fe1 69.64(17) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Fe1 69.25(17) . . ?
C3 C4 Fe1 69.72(17) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 70.51(18) . . ?
C1 C5 Fe1 69.62(17) . . ?
C7 C6 C10 108.1(3) . . ?
C7 C6 Fe1 69.66(17) . . ?
C10 C6 Fe1 69.32(16) . . ?
C6 C7 C8 108.2(3) . . ?
C6 C7 Fe1 69.99(17) . . ?
C8 C7 Fe1 69.70(17) . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Fe1 69.73(17) . . ?
C7 C8 Fe1 69.62(17) . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.88(17) . . ?
C10 C9 Fe1 69.56(16) . . ?
C9 C10 C6 107.4(2) . . ?
C9 C10 P2 126.5(2) . . ?
C6 C10 P2 126.0(2) . . ?
C9 C10 Fe1 69.64(16) . . ?
C6 C10 Fe1 69.80(16) . . ?
P2 C10 Fe1 123.27(16) . . ?
C1 P1 C11 105.89(14) . . ?
C1 P1 C21 103.45(13) . . ?
C11 P1 C21 105.54(13) . . ?
C1 P1 Au1 113.90(9) . . ?
C11 P1 Au1 111.67(10) . . ?
C21 P1 Au1 115.48(10) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 P1 118.3(2) . . ?
C16 C11 P1 122.2(2) . . ?
C13 C12 C11 119.8(3) . . ?
C12 C13 C14 120.5(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 120.2(3) . . ?
C15 C16 C11 120.1(3) . . ?
C26 C21 C22 119.8(3) . . ?
C26 C21 P1 119.5(2) . . ?
C22 C21 P1 120.7(2) . . ?
C23 C22 C21 119.7(3) . . ?
C24 C23 C22 119.9(3) . . ?
C25 C24 C23 120.8(3) . . ?
C24 C25 C26 119.5(3) . . ?
C21 C26 C25 120.4(3) . . ?
C10 P2 C31 106.37(14) . . ?
C10 P2 C41 101.88(13) . . ?
C31 P2 C41 104.61(13) . . ?
C10 P2 Au2 116.26(10) . . ?
C31 P2 Au2 113.45(10) . . ?
C41 P2 Au2 113.00(10) . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 P2 123.4(2) . . ?
C32 C31 P2 117.5(2) . . ?
C33 C32 C31 120.4(3) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 120.4(3) . . ?
C34 C35 C36 120.1(3) . . ?
C31 C36 C35 120.2(3) . . ?
C42 C41 C46 119.2(3) . . ?
C42 C41 P2 119.4(2) . . ?
C46 C41 P2 121.3(2) . . ?
C43 C42 C41 120.2(3) . . ?
C44 C43 C42 120.3(3) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C41 120.2(3) . . ?
C51 Se1 Au1 101.08(9) . . ?
C52 C51 C56 119.5(3) . . ?
C52 C51 Se1 121.5(2) . . ?
C56 C51 Se1 119.0(2) . . ?
C53 C52 C51 121.1(3) . . ?
C52 C53 C54 119.9(3) . . ?
C53 C54 C55 119.1(3) . . ?
C54 C55 C56 122.0(3) . . ?
C55 C56 C51 118.3(3) . . ?
C55 C56 C57 121.1(3) . . ?
C51 C56 C57 120.6(3) . . ?
N1 C57 C56 112.8(2) . . ?
C59 N1 C58 111.4(3) . . ?
C59 N1 C57 111.2(3) . . ?
C58 N1 C57 111.2(3) . . ?
C61 Se2 Au2 101.73(9) . . ?
C62 C61 C66 119.0(3) . . ?
C62 C61 Se2 121.6(2) . . ?
C66 C61 Se2 119.4(2) . . ?
C63 C62 C61 121.4(3) . . ?
C64 C63 C62 119.8(3) . . ?
C63 C64 C65 119.7(3) . . ?
C64 C65 C66 121.2(3) . . ?
C65 C66 C61 118.7(3) . . ?
C65 C66 C67 121.6(3) . . ?
C61 C66 C67 119.6(3) . . ?
N2 C67 C66 114.1(3) . . ?
C68 N2 C67 109.9(3) . . ?
C68 N2 C69 109.5(3) . . ?
C67 N2 C69 110.8(3) . . ?
O1 C71 C70 122.2(4) . . ?
O1 C71 C72 121.1(3) . . ?
C70 C71 C72 116.7(4) . . ?
C74 C73 C76 56.1(4) . . ?
O2 C74 C76 175.3(7) . . ?
O2 C74 C73 120.3(6) . . ?
C76 C74 C73 63.9(5) . . ?
O2 C74 C75 118.0(6) . . ?
C76 C74 C75 57.8(4) . . ?
C73 C74 C75 121.7(5) . . ?
C76 C75 C74 57.4(4) . . ?
O3 C76 C74 175.9(8) . . ?
O3 C76 C75 118.4(7) . . ?
C74 C76 C75 64.8(5) . . ?
O3 C76 C73 116.9(7) . . ?
C74 C76 C73 60.0(5) . . ?
C75 C76 C73 124.7(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2732(8) . ?
Au1 Se1 2.4245(5) . ?
Au1 Au2 3.0243(6) . ?
Au2 P2 2.2678(11) . ?
Au2 Se2 2.4250(8) . ?
Fe1 C5 2.051(3) . ?
Fe1 C10 2.051(3) . ?
Fe1 C9 2.052(3) . ?
Fe1 C1 2.052(3) . ?
Fe1 C7 2.053(3) . ?
Fe1 C8 2.054(3) . ?
Fe1 C6 2.057(3) . ?
Fe1 C2 2.060(3) . ?
Fe1 C3 2.064(3) . ?
Fe1 C4 2.067(3) . ?
C1 C2 1.431(4) . ?
C1 C5 1.433(4) . ?
C1 P1 1.802(3) . ?
C2 C3 1.424(4) . ?
C3 C4 1.424(4) . ?
C4 C5 1.417(4) . ?
C6 C7 1.418(4) . ?
C6 C10 1.435(4) . ?
C7 C8 1.427(4) . ?
C8 C9 1.418(4) . ?
C9 C10 1.430(4) . ?
C10 P2 1.807(3) . ?
P1 C11 1.813(3) . ?
P1 C21 1.819(3) . ?
C11 C12 1.389(4) . ?
C11 C16 1.390(4) . ?
C12 C13 1.377(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.369(5) . ?
C15 C16 1.386(5) . ?
C21 C26 1.390(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.387(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.390(4) . ?
P2 C31 1.818(3) . ?
P2 C41 1.827(3) . ?
C31 C36 1.389(4) . ?
C31 C32 1.401(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.377(5) . ?
C34 C35 1.387(5) . ?
C35 C36 1.390(4) . ?
C41 C42 1.391(4) . ?
C41 C46 1.397(4) . ?
C42 C43 1.387(4) . ?
C43 C44 1.382(5) . ?
C44 C45 1.386(5) . ?
C45 C46 1.386(4) . ?
Se1 C51 1.926(3) . ?
C51 C52 1.398(4) . ?
C51 C56 1.411(4) . ?
C52 C53 1.387(5) . ?
C53 C54 1.391(5) . ?
C54 C55 1.393(5) . ?
C55 C56 1.394(4) . ?
C56 C57 1.506(4) . ?
C57 N1 1.460(4) . ?
N1 C59 1.451(4) . ?
N1 C58 1.456(4) . ?
Se2 C61 1.928(3) . ?
C61 C62 1.394(4) . ?
C61 C66 1.406(4) . ?
C62 C63 1.382(4) . ?
C63 C64 1.379(5) . ?
C64 C65 1.392(5) . ?
C65 C66 1.397(4) . ?
C66 C67 1.519(4) . ?
C67 N2 1.460(4) . ?
N2 C68 1.456(4) . ?
N2 C69 1.462(4) . ?
O1 C71 1.210(4) . ?
C70 C71 1.485(5) . ?
C71 C72 1.498(5) . ?
O2 C74 1.225(8) . ?
O3 C76 1.209(10) . ?
C73 C74 1.452(8) . ?
C73 C76 1.506(8) . ?
C74 C76 1.392(10) . ?
C74 C75 1.495(8) . ?
C75 C76 1.399(9) . ?
