#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:52:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178727 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/38/4083883.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_4083883
loop_
_publ_author_name
'Nelson, David J.'
'Nahra, Fady'
'Patrick, Scott R.'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Nolan, Steven P.'
_publ_section_title
;
 Exploring the Coordination of Cyclic Selenoureas to Gold(I)
;
_journal_name_full               Organometallics
_journal_page_first              140702161847002
_journal_paper_doi               10.1021/om500610w
_journal_year                    2014
_chemical_formula_moiety         'C54 H76 Au N4 Se2, 2(C H2 Cl2), Au Cl2'
_chemical_formula_sum            'C56 H80 Au2 Cl6 N4 Se2'
_chemical_formula_weight         1573.85
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.8670(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.4816(9)
_cell_length_b                   26.2116(16)
_cell_length_c                   12.2260(10)
_cell_measurement_reflns_used    10617
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.78
_cell_volume                     3138.6(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         1.554
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.137
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.39
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0452P)²+8.6861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                5427
_reflns_number_total             5901
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om500610w_si_002.cif
_cod_data_source_block           2c
_cod_database_code               4083883
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,1/2-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.5000 0.5000 1.0000 0.02969(8) Uani 1 2 d S . P
Au31 Au 0.78710(3) 0.7500 0.82158(3) 0.04314(9) Uani 1 2 d S T P
Se1 Se 0.32145(4) 0.52703(2) 0.82448(4) 0.03453(12) Uani 1 1 d . . .
Cl31 Cl 0.5586(2) 0.7500 0.7756(2) 0.0668(6) Uani 1 2 d S T P
Cl32 Cl 1.0160(2) 0.7500 0.8690(2) 0.0699(6) Uani 1 2 d S T P
Cl41 Cl 0.6633(5) 0.7500 0.3980(4) 0.176(2) Uani 1 2 d S T P
Cl42 Cl 0.4480(5) 0.7500 0.1787(4) 0.171(2) Uani 1 2 d S T P
Cl51 Cl 0.0291(6) 0.7067(4) 0.4493(8) 0.238(6) Uani 0.5 1 d . . P
Cl52 Cl 0.1099(5) 0.7500 0.2813(4) 0.1324(14) Uani 1 2 d S T P
N2 N 0.3761(3) 0.62889(13) 0.9257(3) 0.0279(7) Uani 1 1 d . . .
N5 N 0.2378(3) 0.62509(13) 0.7429(3) 0.0284(7) Uani 1 1 d . . .
C1 C 0.3141(4) 0.59808(16) 0.8355(3) 0.0261(8) Uani 1 1 d . . .
C3 C 0.3296(5) 0.68211(16) 0.8970(4) 0.0336(9) Uani 1 1 d . . .
H3A H 0.4080 0.7059 0.9175 0.040 Uiso 1 1 calc R U .
H3B H 0.2682 0.6926 0.9385 0.040 Uiso 1 1 calc R U .
C4 C 0.2536(5) 0.68023(17) 0.7650(4) 0.0348(9) Uani 1 1 d . . .
H4A H 0.1639 0.6974 0.7426 0.042 Uiso 1 1 calc R U .
H4B H 0.3077 0.6961 0.7222 0.042 Uiso 1 1 calc R U .
C6 C 0.4435(4) 0.61425(15) 1.0459(3) 0.0267(8) Uani 1 1 d . . .
C7 C 0.5855(4) 0.62019(16) 1.0961(4) 0.0304(9) Uani 1 1 d . . .
C8 C 0.6476(4) 0.60661(18) 1.2134(4) 0.0371(10) Uani 1 1 d . . .
H8 H 0.7437 0.6103 1.2501 0.045 Uiso 1 1 calc R U .
C9 C 0.5729(5) 0.58805(19) 1.2772(4) 0.0401(11) Uani 1 1 d . . .
H9 H 0.6178 0.5781 1.3564 0.048 Uiso 1 1 calc R U .
C10 C 0.4331(5) 0.58393(19) 1.2263(4) 0.0383(10) Uani 1 1 d . . .
H10 H 0.3826 0.5716 1.2718 0.046 Uiso 1 1 calc R U .
C11 C 0.3639(4) 0.59735(17) 1.1103(4) 0.0310(9) Uani 1 1 d . . .
C12 C 0.6685(5) 0.64115(19) 1.0262(4) 0.0397(10) Uani 1 1 d . . .
H12 H 0.6047 0.6608 0.9588 0.048 Uiso 1 1 calc R U .
C13 C 0.7796(6) 0.6777(2) 1.0981(6) 0.0613(15) Uani 1 1 d . . .
H13A H 0.8210 0.6944 1.0470 0.074 Uiso 1 1 calc R U .
H13B H 0.8497 0.6587 1.1596 0.074 Uiso 1 1 calc R U .
H13C H 0.7395 0.7037 1.1339 0.074 Uiso 1 1 calc R U .
C14 C 0.7304(7) 0.5996(3) 0.9767(7) 0.073(2) Uani 1 1 d . . .
H14A H 0.6579 0.5774 0.9263 0.087 Uiso 1 1 calc R U .
H14B H 0.7933 0.5794 1.0409 0.087 Uiso 1 1 calc R U .
H14C H 0.7805 0.6148 0.9307 0.087 Uiso 1 1 calc R U .
C15 C 0.2090(4) 0.5957(2) 1.0599(4) 0.0395(10) Uani 1 1 d . . .
H15 H 0.1796 0.6024 0.9740 0.047 Uiso 1 1 calc R U .
C16 C 0.1500(5) 0.6383(2) 1.1141(5) 0.0524(13) Uani 1 1 d . . .
H16A H 0.1795 0.6332 1.1990 0.063 Uiso 1 1 calc R U .
H16B H 0.0501 0.6374 1.0801 0.063 Uiso 1 1 calc R U .
H16C H 0.1828 0.6715 1.0980 0.063 Uiso 1 1 calc R U .
C17 C 0.1527(6) 0.5440(2) 1.0762(6) 0.0597(15) Uani 1 1 d . . .
H17A H 0.1769 0.5371 1.1600 0.072 Uiso 1 1 calc R U .
H17B H 0.1918 0.5175 1.0411 0.072 Uiso 1 1 calc R U .
H17C H 0.0531 0.5440 1.0381 0.072 Uiso 1 1 calc R U .
C18 C 0.1643(4) 0.60409(17) 0.6289(4) 0.0319(9) Uani 1 1 d . . .
C19 C 0.2350(5) 0.59428(19) 0.5529(4) 0.0380(10) Uani 1 1 d . . .
C20 C 0.1599(5) 0.5739(2) 0.4439(4) 0.0505(13) Uani 1 1 d . . .
H20 H 0.2041 0.5674 0.3897 0.061 Uiso 1 1 calc R U .
C21 C 0.0226(5) 0.5629(2) 0.4127(4) 0.0536(14) Uani 1 1 d . . .
H21 H -0.0259 0.5481 0.3385 0.064 Uiso 1 1 calc R U .
C22 C -0.0436(5) 0.5732(2) 0.4889(4) 0.0481(12) Uani 1 1 d . . .
H22 H -0.1381 0.5657 0.4664 0.058 Uiso 1 1 calc R U .
C23 C 0.0250(4) 0.59473(19) 0.5990(4) 0.0370(10) Uani 1 1 d . . .
C24 C 0.3866(5) 0.6063(2) 0.5853(4) 0.0472(12) Uani 1 1 d . . .
H24 H 0.4227 0.6171 0.6693 0.057 Uiso 1 1 calc R U .
C25 C 0.4064(6) 0.6507(3) 0.5125(5) 0.0592(15) Uani 1 1 d . . .
H25A H 0.3726 0.6411 0.4296 0.071 Uiso 1 1 calc R U .
H25B H 0.5037 0.6592 0.5375 0.071 Uiso 1 1 calc R U .
H25C H 0.3556 0.6805 0.5235 0.071 Uiso 1 1 calc R U .
C26 C 0.4664(6) 0.5598(3) 0.5737(6) 0.0623(16) Uani 1 1 d . . .
H26A H 0.4332 0.5484 0.4920 0.075 Uiso 1 1 calc R U .
H26B H 0.4542 0.5324 0.6236 0.075 Uiso 1 1 calc R U .
H26C H 0.5635 0.5685 0.5980 0.075 Uiso 1 1 calc R U .
C27 C -0.0511(5) 0.6067(2) 0.6809(4) 0.0431(11) Uani 1 1 d . . .
H27 H 0.0138 0.6250 0.7503 0.052 Uiso 1 1 calc R U .
C28 C -0.1722(6) 0.6422(3) 0.6237(5) 0.0608(15) Uani 1 1 d . . .
H28A H -0.2385 0.6251 0.5558 0.073 Uiso 1 1 calc R U .
H28B H -0.1401 0.6735 0.5982 0.073 Uiso 1 1 calc R U .
H28C H -0.2156 0.6506 0.6803 0.073 Uiso 1 1 calc R U .
C29 C -0.0962(7) 0.5583(3) 0.7255(6) 0.0645(16) Uani 1 1 d . . .
H29A H -0.0163 0.5370 0.7653 0.077 Uiso 1 1 calc R U .
H29B H -0.1600 0.5394 0.6594 0.077 Uiso 1 1 calc R U .
H29C H -0.1415 0.5673 0.7805 0.077 Uiso 1 1 calc R U .
C41 C 0.4995(17) 0.7307(6) 0.3071(16) 0.096(5) Uani 0.5 1 d . . P
H41A H 0.4976 0.6929 0.3056 0.116 Uiso 0.5 1 calc R U P
H41B H 0.4338 0.7421 0.3435 0.116 Uiso 0.5 1 calc R U P
C51 C 0.0204(18) 0.7500 0.3789(18) 0.40(4) Uani 1 2 d S T P
H51A H 0.0522 0.7797 0.4316 0.483 Uiso 0.5 1 calc R U P
H51B H -0.0773 0.7558 0.3324 0.483 Uiso 0.5 1 calc R U 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se1 Au1 Se1 180.00(2) yes . 3_667
Cl31 Au31 Cl32 179.58(9) yes . .
Au1 Se1 C1 105.59(10) yes . .
C1 N2 C3 110.7(3) yes . .
C1 N2 C6 126.9(3) yes . .
C3 N2 C6 119.6(3) yes . .
C1 N5 C4 111.8(3) yes . .
C1 N5 C18 124.8(4) yes . .
C4 N5 C18 122.7(3) yes . .
Se1 C1 N2 129.9(3) yes . .
Se1 C1 N5 119.7(3) yes . .
N2 C1 N5 110.4(4) yes . .
N2 C3 C4 103.0(3) yes . .
N5 C4 C3 102.1(3) yes . .
N2 C6 C7 118.4(4) yes . .
N2 C6 C11 118.9(3) yes . .
C7 C6 C11 122.6(4) yes . .
C6 C7 C8 117.1(4) yes . .
C6 C7 C12 121.6(4) yes . .
C8 C7 C12 121.2(4) yes . .
C7 C8 C9 121.5(4) yes . .
C8 C9 C10 120.0(4) yes . .
C9 C10 C11 121.7(5) yes . .
C6 C11 C10 117.0(4) yes . .
C6 C11 C15 122.9(4) yes . .
C10 C11 C15 120.0(5) yes . .
C7 C12 C13 112.1(5) yes . .
C7 C12 C14 112.3(5) yes . .
C13 C12 C14 109.8(5) yes . .
C11 C15 C16 110.0(4) yes . .
C11 C15 C17 112.4(4) yes . .
C16 C15 C17 110.9(5) yes . .
N5 C18 C19 119.0(4) yes . .
N5 C18 C23 118.0(4) yes . .
C19 C18 C23 123.0(4) yes . .
C18 C19 C20 116.9(4) yes . .
C18 C19 C24 122.4(4) yes . .
C20 C19 C24 120.6(5) yes . .
C19 C20 C21 121.6(5) yes . .
C20 C21 C22 120.0(5) yes . .
C21 C22 C23 121.4(5) yes . .
C18 C23 C22 117.1(5) yes . .
C18 C23 C27 122.5(4) yes . .
C22 C23 C27 120.4(4) yes . .
C19 C24 C25 110.6(4) yes . .
C19 C24 C26 111.6(5) yes . .
C25 C24 C26 111.4(5) yes . .
C23 C27 C28 111.7(4) yes . .
C23 C27 C29 111.6(5) yes . .
C28 C27 C29 111.0(5) yes . .
Cl41 C41 Cl42 117.1(12) yes . .
Cl41 C41 C41 73.2(12) yes . 4_565
Cl42 C41 C41 71.0(14) yes . 4_565
Cl51 C51 Cl51 107.5(16) yes . 4_565
Cl51 C51 Cl52 118.7(10) yes . .
Cl51 C51 Cl52 118.7(10) yes 4_565 .
N2 C3 H3A 111.178 no . .
N2 C3 H3B 111.170 no . .
C4 C3 H3A 111.171 no . .
C4 C3 H3B 111.166 no . .
H3A C3 H3B 109.111 no . .
N5 C4 H4A 111.357 no . .
N5 C4 H4B 111.352 no . .
C3 C4 H4A 111.363 no . .
C3 C4 H4B 111.357 no . .
H4A C4 H4B 109.232 no . .
C7 C8 H8 119.258 no . .
C9 C8 H8 119.258 no . .
C8 C9 H9 119.999 no . .
C10 C9 H9 119.996 no . .
C9 C10 H10 119.139 no . .
C11 C10 H10 119.150 no . .
C7 C12 H12 107.484 no . .
C13 C12 H12 107.488 no . .
C14 C12 H12 107.484 no . .
C12 C13 H13A 109.474 no . .
C12 C13 H13B 109.469 no . .
C12 C13 H13C 109.478 no . .
H13A C13 H13B 109.467 no . .
H13A C13 H13C 109.466 no . .
H13B C13 H13C 109.473 no . .
C12 C14 H14A 109.467 no . .
C12 C14 H14B 109.469 no . .
C12 C14 H14C 109.479 no . .
H14A C14 H14B 109.461 no . .
H14A C14 H14C 109.476 no . .
H14B C14 H14C 109.474 no . .
C11 C15 H15 107.787 no . .
C16 C15 H15 107.791 no . .
C17 C15 H15 107.798 no . .
C15 C16 H16A 109.473 no . .
C15 C16 H16B 109.472 no . .
C15 C16 H16C 109.472 no . .
H16A C16 H16B 109.468 no . .
H16A C16 H16C 109.470 no . .
H16B C16 H16C 109.472 no . .
C15 C17 H17A 109.473 no . .
C15 C17 H17B 109.481 no . .
C15 C17 H17C 109.482 no . .
H17A C17 H17B 109.465 no . .
H17A C17 H17C 109.465 no . .
H17B C17 H17C 109.461 no . .
C19 C20 H20 119.224 no . .
C21 C20 H20 119.216 no . .
C20 C21 H21 120.003 no . .
C22 C21 H21 120.000 no . .
C21 C22 H22 119.288 no . .
C23 C22 H22 119.291 no . .
C19 C24 H24 107.668 no . .
C25 C24 H24 107.671 no . .
C26 C24 H24 107.664 no . .
C24 C25 H25A 109.471 no . .
C24 C25 H25B 109.476 no . .
C24 C25 H25C 109.470 no . .
H25A C25 H25B 109.464 no . .
H25A C25 H25C 109.470 no . .
H25B C25 H25C 109.477 no . .
C24 C26 H26A 109.468 no . .
C24 C26 H26B 109.483 no . .
C24 C26 H26C 109.478 no . .
H26A C26 H26B 109.461 no . .
H26A C26 H26C 109.468 no . .
H26B C26 H26C 109.471 no . .
C23 C27 H27 107.449 no . .
C28 C27 H27 107.446 no . .
C29 C27 H27 107.442 no . .
C27 C28 H28A 109.461 no . .
C27 C28 H28B 109.465 no . .
C27 C28 H28C 109.464 no . .
H28A C28 H28B 109.477 no . .
H28A C28 H28C 109.470 no . .
H28B C28 H28C 109.492 no . .
C27 C29 H29A 109.467 no . .
C27 C29 H29B 109.466 no . .
C27 C29 H29C 109.475 no . .
H29A C29 H29B 109.483 no . .
H29A C29 H29C 109.472 no . .
H29B C29 H29C 109.465 no . .
Cl41 C41 H41A 108.019 no . .
Cl41 C41 H41B 108.022 no . .
Cl42 C41 H41A 108.014 no . .
Cl42 C41 H41B 108.012 no . .
H41A C41 H41B 107.260 no . .
Cl51 C51 H51A 107.637 no . .
Cl51 C51 H51B 107.617 no . .
Cl51 C51 H51A 107.637 no 4_565 4_565
Cl51 C51 H51B 107.617 no 4_565 4_565
Cl52 C51 H51A 107.680 no . .
Cl52 C51 H51B 107.659 no . .
H51A C51 H51B 107.030 no . .
H51A C51 H51B 107.030 no 4_565 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Au1 Se1 2.3976(4) yes .
Au1 Se1 2.3976(4) yes 3_667
Au31 Cl31 2.257(2) yes .
Au31 Cl32 2.259(2) yes .
Se1 C1 1.871(4) yes .
Cl41 C41 1.754(16) yes .
Cl41 C41 1.754(16) yes 4_565
Cl42 C41 1.552(18) yes .
Cl42 C41 1.552(18) yes 4_565
Cl51 Cl51 2.270(15) yes 4_565
Cl51 C51 1.408(17) yes .
Cl52 C51 1.76(2) yes .
N2 C1 1.334(5) yes .
N2 C3 1.478(5) yes .
N2 C6 1.438(5) yes .
N5 C1 1.333(5) yes .
N5 C4 1.469(6) yes .
N5 C18 1.440(5) yes .
C3 C4 1.525(6) yes .
C6 C7 1.402(5) yes .
C6 C11 1.406(7) yes .
C7 C8 1.394(6) yes .
C7 C12 1.523(7) yes .
C8 C9 1.376(8) yes .
C9 C10 1.378(6) yes .
C10 C11 1.389(6) yes .
C11 C15 1.518(6) yes .
C12 C13 1.523(7) yes .
C12 C14 1.501(10) yes .
C15 C16 1.536(8) yes .
C15 C17 1.520(8) yes .
C18 C19 1.402(7) yes .
C18 C23 1.395(6) yes .
C19 C20 1.390(6) yes .
C19 C24 1.527(7) yes .
C20 C21 1.381(8) yes .
C21 C22 1.373(9) yes .
C22 C23 1.398(6) yes .
C23 C27 1.520(8) yes .
C24 C25 1.524(9) yes .
C24 C26 1.513(9) yes .
C27 C28 1.527(7) yes .
C27 C29 1.520(9) yes .
C41 C41 1.01(2) yes 4_565
Cl51 H51A 0.519 no 4_565
Cl51 H51B 1.766 no 4_565
C3 H3A 0.990 no .
C3 H3B 0.990 no .
C4 H4A 0.990 no .
C4 H4B 0.990 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C12 H12 1.000 no .
C13 H13A 0.980 no .
C13 H13B 0.980 no .
C13 H13C 0.980 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C15 H15 1.000 no .
C16 H16A 0.980 no .
C16 H16B 0.980 no .
C16 H16C 0.980 no .
C17 H17A 0.980 no .
C17 H17B 0.980 no .
C17 H17C 0.980 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C24 H24 1.000 no .
C25 H25A 0.980 no .
C25 H25B 0.980 no .
C25 H25C 0.980 no .
C26 H26A 0.980 no .
C26 H26B 0.980 no .
C26 H26C 0.980 no .
C27 H27 1.000 no .
C28 H28A 0.980 no .
C28 H28B 0.980 no .
C28 H28C 0.980 no .
C29 H29A 0.980 no .
C29 H29B 0.980 no .
C29 H29C 0.980 no .
C41 H41A 0.990 no .
C41 H41B 0.990 no .
C41 H41B 1.184 no 4_565
C51 H51A 0.990 no .
C51 H51A 0.990 no 4_565
C51 H51B 0.990 no .
C51 H51B 0.990 no 4_565
H41B H41B 0.416 no 4_565
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Au1 C1 3.415(4) no 3_667
Au1 C6 3.142(4) no .
Au1 C6 3.142(4) no 3_667
Au1 C7 3.370(4) no .
Au1 C7 3.370(4) no 3_667
Au1 C11 3.425(5) no .
Au1 C11 3.425(5) no 3_667
Se1 C6 3.424(4) no .
Se1 C8 3.563(5) no 3_667
Se1 C9 3.585(5) no 3_667
Se1 C18 3.116(4) no .
Se1 C19 3.579(5) no .
N2 C12 2.884(5) no .
N2 C15 2.927(7) no .
N2 C18 3.575(5) no .
N5 C6 3.573(5) no .
N5 C24 2.919(7) no .
N5 C27 2.889(6) no .
C1 C7 3.481(5) no .
C1 C11 3.210(6) no .
C1 C15 3.301(7) no .
C1 C19 3.255(6) no .
C1 C23 3.363(5) no .
C1 C24 3.411(7) no .
C3 C7 3.331(5) no .
C3 C11 3.346(6) no .
C3 C12 3.502(6) no .
C3 C15 3.534(7) no .
C4 C19 3.388(7) no .
C4 C23 3.379(6) no .
C4 C24 3.564(8) no .
C4 C27 3.555(7) no .
C6 C9 2.752(6) no .
C6 C14 3.424(10) no .
C6 C16 3.519(8) no .
C7 C10 2.793(7) no .
C8 C11 2.796(6) no .
C8 C13 2.961(9) no .
C8 C14 3.308(10) no .
C10 C16 3.133(7) no .
C10 C17 3.042(7) no .
C18 C21 2.749(6) no .
C18 C25 3.539(9) no .
C18 C29 3.548(9) no .
C19 C22 2.795(7) no .
C20 C23 2.792(8) no .
C20 C25 3.145(8) no .
C20 C26 3.057(7) no .
C22 C28 3.062(9) no .
C22 C29 3.156(10) no .
Cl51 C18 3.442(10) no .
Cl51 C23 3.467(11) no .
C3 C3 3.559(6) no 4_565
C18 Cl51 3.442(10) no .
C23 Cl51 3.467(11) no .
Au1 H14A 2.9551 no .
Au1 H14A 2.9551 no 3_667
Au1 H14B 3.5966 no .
Au1 H14B 3.5966 no 3_667
Au1 H17B 3.4722 no .
Au1 H17B 3.4722 no 3_667
Se1 H14A 3.5503 no .
Se1 H15 3.3749 no .
Se1 H17B 3.3900 no .
Se1 H24 3.4258 no .
Se1 H26B 3.2283 no .
Se1 H29A 3.3615 no .
Cl41 H41A 2.2656 no 4_565
Cl42 H41A 2.0833 no 4_565
N2 H4A 3.1048 no .
N2 H4B 2.9216 no .
N2 H12 2.4313 no .
N2 H14A 3.2441 no .
N2 H15 2.4369 no .
N2 H16C 3.5821 no .
N2 H24 3.3541 no .
N5 H3A 3.0843 no .
N5 H3B 2.9005 no .
N5 H15 3.1522 no .
N5 H24 2.4185 no .
N5 H27 2.3828 no .
C1 H3A 3.0430 no .
C1 H3B 2.8965 no .
C1 H4A 3.0460 no .
C1 H4B 2.9084 no .
C1 H12 3.3139 no .
C1 H14A 3.4150 no .
C1 H15 2.5620 no .
C1 H24 2.7061 no .
C1 H27 3.0257 no .
C3 H12 2.7643 no .
C3 H15 2.9621 no .
C3 H16C 3.3434 no .
C3 H27 3.4919 no .
C4 H15 3.5636 no .
C4 H24 2.9538 no .
C4 H25C 3.4795 no .
C4 H27 2.8516 no .
C6 H3A 2.8219 no .
C6 H3B 2.7571 no .
C6 H8 3.2477 no .
C6 H10 3.2459 no .
C6 H12 2.6008 no .
C6 H14A 3.2347 no .
C6 H15 2.6045 no .
C6 H16C 3.3700 no .
C7 H3A 3.2226 no .
C7 H9 3.2703 no .
C7 H13A 3.3595 no .
C7 H13B 2.7863 no .
C7 H13C 2.6603 no .
C7 H14A 2.6947 no .
C7 H14B 2.7184 no .
C7 H14C 3.3510 no .
C8 H10 3.2375 no .
C8 H12 3.3035 no .
C8 H13B 2.7891 no .
C8 H13C 3.0020 no .
C8 H14B 3.0953 no .
C9 H26B 3.4304 no 3_667
C10 H8 3.2383 no .
C10 H15 3.3122 no .
C10 H16A 2.8650 no .
C10 H16C 3.4168 no .
C10 H17A 2.7965 no .
C10 H17B 3.2369 no .
C10 H26B 3.5381 no 3_667
C11 H3B 3.1864 no .
C11 H9 3.2696 no .
C11 H16A 2.6995 no .
C11 H16B 3.3460 no .
C11 H16C 2.6827 no .
C11 H17A 2.7485 no .
C11 H17B 2.6960 no .
C11 H17C 3.3608 no .
C12 H3A 3.0854 no .
C12 H8 2.6894 no .
C13 H8 2.6875 no .
C13 H14A 3.3225 no .
C13 H14B 2.6880 no .
C13 H14C 2.6317 no .
C14 H8 3.3068 no .
C14 H13A 2.6889 no .
C14 H13B 2.6410 no .
C14 H13C 3.3186 no .
C14 H17B 3.2015 no 3_667
C15 H3B 3.1141 no .
C15 H10 2.6573 no .
C16 H3B 3.1733 no .
C16 H10 3.0608 no .
C16 H17A 2.7059 no .
C16 H17B 3.3619 no .
C16 H17C 2.7072 no .
C17 H10 2.8179 no .
C17 H16A 2.7384 no .
C17 H16B 2.6827 no .
C17 H16C 3.3579 no .
C17 H29A 3.5809 no .
C18 H4A 2.8158 no .
C18 H4B 2.8561 no .
C18 H20 3.2435 no .
C18 H22 3.2438 no .
C18 H24 2.5966 no .
C18 H25C 3.3949 no .
C18 H26B 3.5926 no .
C18 H27 2.5814 no .
C18 H28B 3.5749 no .
C18 H29A 3.4218 no .
C19 H4B 3.2961 no .
C19 H21 3.2718 no .
C19 H25A 2.7220 no .
C19 H25B 3.3524 no .
C19 H25C 2.6749 no .
C19 H26A 2.7230 no .
C19 H26B 2.6914 no .
C19 H26C 3.3560 no .
C20 H22 3.2391 no .
C20 H24 3.3250 no .
C20 H25A 2.8956 no .
C20 H25C 3.3968 no .
C20 H26A 2.7919 no .
C20 H26B 3.2707 no .
C22 H20 3.2373 no .
C22 H27 3.3227 no .
C22 H28A 2.8072 no .
C22 H28B 3.2677 no .
C22 H29A 3.4227 no .
C22 H29B 2.9028 no .
C23 H4A 3.2607 no .
C23 H21 3.2716 no .
C23 H28A 2.7395 no .
C23 H28B 2.6924 no .
C23 H28C 3.3595 no .
C23 H29A 2.6910 no .
C23 H29B 2.7254 no .
C23 H29C 3.3539 no .
C24 H4B 3.1628 no .
C24 H20 2.6768 no .
C25 H4B 3.3082 no .
C25 H20 3.0430 no .
C25 H26A 2.7167 no .
C25 H26B 3.3510 no .
C25 H26C 2.6868 no .
C26 H20 2.8733 no .
C26 H25A 2.7155 no .
C26 H25B 2.6927 no .
C26 H25C 3.3490 no .
C27 H4A 3.1776 no .
C27 H15 3.5388 no .
C27 H22 2.6763 no .
C28 H22 2.8870 no .
C28 H29A 3.3540 no .
C28 H29B 2.7235 no .
C28 H29C 2.6810 no .
C29 H15 3.5590 no .
C29 H17C 3.5964 no .
C29 H22 3.0451 no .
C29 H28A 2.7182 no .
C29 H28B 3.3528 no .
C29 H28C 2.6892 no .
H3A H4A 2.6957 no .
H3A H4B 2.2543 no .
H3A H12 2.2718 no .
H3A H13C 3.5398 no .
H3B H4A 2.2536 no .
H3B H4B 2.8201 no .
H3B H12 3.5456 no .
H3B H15 2.6321 no .
H3B H16C 2.4811 no .
H3B H27 3.3440 no .
H4A H27 2.4903 no .
H4A H28B 3.1072 no .
H4B H12 3.5345 no .
H4B H24 2.5908 no .
H4B H25C 2.6809 no .
H8 H9 2.3158 no .
H8 H12 3.5873 no .
H8 H13B 2.2250 no .
H8 H13C 2.8236 no .
H8 H14B 2.9005 no .
H9 H10 2.3155 no .
H9 H26B 3.0250 no 3_667
H10 H15 3.5941 no .
H10 H16A 2.5653 no .
H10 H16C 3.5473 no .
H10 H17A 2.2876 no .
H10 H17B 3.1538 no .
H10 H26B 3.2302 no 3_667
H12 H13A 2.3097 no .
H12 H13B 2.8525 no .
H12 H13C 2.3847 no .
H12 H14A 2.3243 no .
H12 H14B 2.8384 no .
H12 H14C 2.3285 no .
H12 H24 3.5590 no .
H13A H14A 3.5629 no .
H13A H14B 3.0256 no .
H13A H14C 2.4751 no .
H13B H14A 3.5541 no .
H13B H14B 2.4839 no .
H13B H14C 2.8703 no .
H13C H14B 3.5604 no .
H13C H14C 3.5418 no .
H14A H17B 2.8949 no 3_667
H14A H24 3.3935 no .
H14B H17B 2.7544 no 3_667
H14C H17B 3.4841 no 3_667
H15 H16A 2.8671 no .
H15 H16B 2.3716 no .
H15 H16C 2.3536 no .
H15 H17A 2.8552 no .
H15 H17B 2.3615 no .
H15 H17C 2.3357 no .
H15 H27 2.7317 no .
H15 H29A 3.1512 no .
H15 H29C 3.4781 no .
H16A H17A 2.5625 no .
H16A H17C 3.0379 no .
H16B H17A 2.9525 no .
H16B H17B 3.5816 no .
H16B H17C 2.5039 no .
H16C H17C 3.5818 no .
H17B H29A 3.3394 no .
H17C H29A 3.1551 no .
H17C H29C 3.1424 no .
H20 H21 2.3200 no .
H20 H25A 2.5460 no .
H20 H25C 3.4843 no .
H20 H26A 2.3319 no .
H20 H26B 3.2487 no .
H21 H22 2.3127 no .
H22 H28A 2.3557 no .
H22 H28B 3.2576 no .
H22 H29A 3.4967 no .
H22 H29B 2.5448 no .
H24 H25A 2.8568 no .
H24 H25B 2.3463 no .
H24 H25C 2.3528 no .
H24 H26A 2.8491 no .
H24 H26B 2.3409 no .
H24 H26C 2.3396 no .
H25A H26A 2.5572 no .
H25A H26C 2.9873 no .
H25B H26A 2.9978 no .
H25B H26B 3.5782 no .
H25B H26C 2.5005 no .
H25C H26C 3.5737 no .
H27 H28A 2.8574 no .
H27 H28B 2.3542 no .
H27 H28C 2.3450 no .
H27 H29A 2.3423 no .
H27 H29B 2.8520 no .
H27 H29C 2.3437 no .
H28A H29B 2.5654 no .
H28A H29C 2.9807 no .
H28B H29C 3.5691 no .
H28C H29A 3.5727 no .
H28C H29B 3.0008 no .
H28C H29C 2.4884 no .
H41A H41A 2.9918 no 4_565
Au31 H13A 3.0255 no .
Au31 H13A 3.0255 no 4_565
Au31 H28C 3.1199 no 1_655
Au31 H28C 3.1199 no 4_665
Cl31 H3A 2.9641 no .
Cl31 H3A 2.9641 no 4_565
Cl31 H4B 2.8483 no .
Cl31 H4B 2.8483 no 4_565
Cl31 H12 3.1529 no .
Cl31 H12 3.1529 no 4_565
Cl31 H25C 3.5603 no .
Cl31 H25C 3.5603 no 4_565
Cl32 H3B 2.8933 no 1_655
Cl32 H3B 2.8933 no 4_665
Cl32 H4A 2.8970 no 1_655
Cl32 H4A 2.8970 no 4_665
Cl32 H16C 3.4125 no 1_655
Cl32 H16C 3.4125 no 4_665
Cl32 H27 3.5813 no 1_655
Cl32 H27 3.5813 no 4_665
Cl41 H28B 3.2655 no 1_655
Cl41 H28B 3.2655 no 4_665
Cl41 H51B 3.0996 no 1_655
Cl41 H51B 3.0996 no 4_665
Cl42 H3A 3.2800 no 1_554
Cl42 H3A 3.2800 no 4_564
Cl42 H3B 3.2397 no 1_554
Cl42 H3B 3.2397 no 4_564
Cl42 H13C 3.5078 no 1_554
Cl42 H13C 3.5078 no 4_564
Cl42 H16C 3.3144 no 1_554
Cl42 H16C 3.3144 no 4_564
Cl51 H4A 3.3627 no .
Cl51 H4B 3.5773 no .
Cl51 H13B 3.5941 no 1_454
Cl51 H25C 3.2854 no .
Cl51 H28B 3.0848 no .
Cl52 H13B 3.5331 no 1_454
Cl52 H13B 3.5331 no 4_464
Cl52 H16A 3.3826 no 1_554
Cl52 H16A 3.3826 no 4_564
Cl52 H16C 3.3264 no 1_554
Cl52 H16C 3.3264 no 4_564
Cl52 H41B 3.2104 no .
Cl52 H41B 3.2104 no 4_565
C3 H3A 3.0338 no 4_565
C3 H3B 3.4182 no 4_565
C4 H3A 3.5844 no 4_565
C4 H4A 3.3251 no 4_565
C4 H4B 3.3638 no 4_565
C7 H41A 3.5673 no 1_556
C8 H21 3.5597 no 1_656
C8 H22 3.2889 no 1_656
C8 H41A 3.1821 no 1_556
C9 H22 3.1426 no 1_656
C9 H25A 3.5496 no 1_556
C9 H26A 3.5864 no 1_556
C9 H28A 3.4143 no 1_656
C9 H41A 2.9148 no 1_556
C10 H25A 3.1538 no 1_556
C10 H26A 3.3788 no 1_556
C10 H41A 3.0154 no 1_556
C11 H41A 3.4000 no 1_556
C13 H13A 3.4655 no 4_565
C13 H13C 3.1876 no 4_565
C13 H16B 3.1062 no 1_655
C13 H51B 3.4033 no 1_656
C13 H51B 3.2303 no 4_666
C14 H16B 3.2851 no 1_655
C14 H17C 3.5094 no 1_655
C14 H29C 3.2508 no 1_655
C16 H13A 3.5653 no 1_455
C16 H13B 3.4277 no 1_455
C17 H17C 3.1278 no 3_567
C17 H29A 3.5039 no 3_567
C17 H29C 3.4265 no 3_567
C20 H16A 3.4452 no 1_554
C20 H29B 3.2278 no 3_566
C21 H8 3.1472 no 1_454
C21 H29A 3.3906 no 3_566
C21 H29B 3.3084 no 3_566
C22 H8 3.1307 no 1_454
C22 H9 3.3374 no 1_454
C25 H10 3.5362 no 1_554
C25 H41A 3.2031 no .
C25 H41B 3.2410 no .
C25 H41B 3.5595 no 4_565
C26 H9 3.5793 no 1_554
C26 H10 3.4907 no 1_554
C26 H26A 3.2269 no 3_666
C28 H25B 3.2097 no 1_455
C28 H26C 3.2986 no 1_455
C29 H14C 3.5304 no 1_455
C29 H17A 3.1262 no 3_567
C29 H21 3.2788 no 3_566
C29 H26C 3.3561 no 1_455
C41 H25A 3.3084 no .
C41 H25B 3.3708 no .
C51 H13B 3.5630 no 1_454
C51 H13B 3.5630 no 4_464
C51 H13C 3.5825 no 1_454
C51 H13C 3.5825 no 4_464
H3A Cl31 2.9641 no .
H3A Cl42 3.2800 no 1_556
H3A C3 3.0338 no 4_565
H3A C4 3.5844 no 4_565
H3A H3A 2.3108 no 4_565
H3A H3B 3.0906 no 4_565
H3A H4B 3.4075 no 4_565
H3B Cl32 2.8933 no 1_455
H3B Cl42 3.2397 no 1_556
H3B C3 3.4182 no 4_565
H3B H3A 3.0906 no 4_565
H3B H3B 3.0075 no 4_565
H4A Cl32 2.8970 no 1_455
H4A Cl51 3.3627 no .
H4A C4 3.3251 no 4_565
H4A H4A 2.7548 no 4_565
H4A H4B 3.2234 no 4_565
H4B Cl31 2.8483 no .
H4B Cl51 3.5773 no .
H4B C4 3.3638 no 4_565
H4B H3A 3.4075 no 4_565
H4B H4A 3.2234 no 4_565
H4B H4B 2.8256 no 4_565
H8 C21 3.1472 no 1_656
H8 C22 3.1307 no 1_656
H8 H21 2.7916 no 1_656
H8 H22 2.7499 no 1_656
H9 C22 3.3374 no 1_656
H9 C26 3.5793 no 1_556
H9 H22 2.4509 no 1_656
H9 H25A 3.4313 no 1_556
H9 H25B 3.5693 no 1_556
H9 H26A 3.0636 no 1_556
H9 H26C 3.2109 no 1_556
H9 H28A 2.6678 no 1_656
H9 H41A 3.2371 no 1_556
H10 C25 3.5362 no 1_556
H10 C26 3.4907 no 1_556
H10 H20 2.7411 no 1_556
H10 H25A 2.6829 no 1_556
H10 H26A 2.6237 no 1_556
H10 H41A 3.3741 no 1_556
H12 Cl31 3.1529 no .
H13A Au31 3.0255 no .
H13A C13 3.4655 no 4_565
H13A C16 3.5653 no 1_655
H13A H13A 2.9168 no 4_565
H13A H13C 3.1057 no 4_565
H13A H16B 2.7323 no 1_655
H13A H51B 3.5172 no 4_666
H13B Cl51 3.5941 no 1_656
H13B Cl52 3.5331 no 1_656
H13B C16 3.4277 no 1_655
H13B C51 3.5630 no 1_656
H13B H16A 3.3830 no 1_655
H13B H16B 2.6688 no 1_655
H13B H21 3.5863 no 1_656
H13B H51B 3.2201 no 1_656
H13B H51B 2.9866 no 4_666
H13C Cl42 3.5078 no 1_556
H13C C13 3.1876 no 4_565
H13C C51 3.5825 no 1_656
H13C H13A 3.1057 no 4_565
H13C H13C 2.4288 no 4_565
H13C H51B 2.8504 no 1_656
H13C H51B 2.7182 no 4_666
H14A H29C 3.2158 no 1_655
H14B H16B 2.9785 no 1_655
H14B H17C 2.8888 no 1_655
H14B H21 3.5489 no 1_656
H14B H29C 3.5002 no 1_655
H14C C29 3.5304 no 1_655
H14C H16B 2.8278 no 1_655
H14C H17C 3.2637 no 1_655
H14C H28C 3.2167 no 1_655
H14C H29C 2.5801 no 1_655
H16A Cl52 3.3826 no 1_556
H16A C20 3.4452 no 1_556
H16A H13B 3.3830 no 1_455
H16A H20 2.8381 no 1_556
H16A H25A 2.8329 no 1_556
H16A H41A 3.4885 no 1_556
H16B C13 3.1062 no 1_455
H16B C14 3.2851 no 1_455
H16B H13A 2.7323 no 1_455
H16B H13B 2.6688 no 1_455
H16B H14B 2.9785 no 1_455
H16B H14C 2.8278 no 1_455
H16C Cl32 3.4125 no 1_455
H16C Cl42 3.3144 no 1_556
H16C Cl52 3.3264 no 1_556
H16C H41A 3.4177 no 1_556
H17A C29 3.1262 no 3_567
H17A H17C 3.4700 no 3_567
H17A H20 2.8332 no 1_556
H17A H21 3.5606 no 1_556
H17A H29A 2.9218 no 3_567
H17A H29B 3.0351 no 3_567
H17A H29C 2.8896 no 3_567
H17B H17C 2.8904 no 3_567
H17B H29C 3.2847 no 3_567
H17C C14 3.5094 no 1_455
H17C C17 3.1278 no 3_567
H17C H14B 2.8888 no 1_455
H17C H14C 3.2637 no 1_455
H17C H17A 3.4700 no 3_567
H17C H17B 2.8904 no 3_567
H17C H17C 2.5882 no 3_567
H17C H29A 3.3317 no 3_567
H17C H29C 3.5826 no 3_567
H20 H10 2.7411 no 1_554
H20 H16A 2.8381 no 1_554
H20 H17A 2.8332 no 1_554
H20 H29A 3.5060 no 3_566
H20 H29B 2.8654 no 3_566
H21 C8 3.5597 no 1_454
H21 C29 3.2788 no 3_566
H21 H8 2.7916 no 1_454
H21 H13B 3.5863 no 1_454
H21 H14B 3.5489 no 1_454
H21 H17A 3.5606 no 1_554
H21 H29A 2.6813 no 3_566
H21 H29B 3.0050 no 3_566
H22 C8 3.2889 no 1_454
H22 C9 3.1426 no 1_454
H22 H8 2.7499 no 1_454
H22 H9 2.4509 no 1_454
H25A C9 3.5496 no 1_554
H25A C10 3.1538 no 1_554
H25A C41 3.3084 no .
H25A H9 3.4313 no 1_554
H25A H10 2.6829 no 1_554
H25A H16A 2.8329 no 1_554
H25A H41A 2.6974 no .
H25A H41B 3.0004 no .
H25A H41B 3.3732 no 4_565
H25B C28 3.2097 no 1_655
H25B C41 3.3708 no .
H25B H9 3.5693 no 1_554
H25B H28A 2.7783 no 1_655
H25B H28B 3.5582 no 1_655
H25B H28C 2.8454 no 1_655
H25B H41A 2.9494 no .
H25B H41B 3.1056 no .
H25B H41B 3.4098 no 4_565
H25C Cl31 3.5603 no .
H25C Cl51 3.2854 no .
H25C H41A 3.4995 no .
H25C H41B 3.0669 no .
H25C H41B 3.3050 no 4_565
H25C H51A 3.1491 no 4_565
H26A C9 3.5864 no 1_554
H26A C10 3.3788 no 1_554
H26A C26 3.2269 no 3_666
H26A H9 3.0636 no 1_554
H26A H10 2.6237 no 1_554
H26A H26A 2.8731 no 3_666
H26A H26B 3.0122 no 3_666
H26A H26C 3.2622 no 3_666
H26B H26A 3.0122 no 3_666
H26C C28 3.2986 no 1_655
H26C C29 3.3561 no 1_655
H26C H9 3.2109 no 1_554
H26C H26A 3.2622 no 3_666
H26C H28A 2.7452 no 1_655
H26C H28C 3.0566 no 1_655
H26C H29B 2.8278 no 1_655
H26C H29C 3.1028 no 1_655
H27 Cl32 3.5813 no 1_455
H28A C9 3.4143 no 1_454
H28A H9 2.6678 no 1_454
H28A H25B 2.7783 no 1_455
H28A H26C 2.7452 no 1_455
H28B Cl41 3.2655 no 1_455
H28B Cl51 3.0848 no .
H28B H25B 3.5582 no 1_455
H28B H51A 3.5551 no 4_565
H28C Au31 3.1199 no 1_455
H28C H14C 3.2167 no 1_455
H28C H25B 2.8454 no 1_455
H28C H26C 3.0566 no 1_455
H29A C17 3.5039 no 3_567
H29A C21 3.3906 no 3_566
H29A H17A 2.9218 no 3_567
H29A H17C 3.3317 no 3_567
H29A H20 3.5060 no 3_566
H29A H21 2.6813 no 3_566
H29B C20 3.2278 no 3_566
H29B C21 3.3084 no 3_566
H29B H17A 3.0351 no 3_567
H29B H20 2.8654 no 3_566
H29B H21 3.0050 no 3_566
H29B H26C 2.8278 no 1_455
H29C C14 3.2508 no 1_455
H29C C17 3.4265 no 3_567
H29C H14A 3.2158 no 1_455
H29C H14B 3.5002 no 1_455
H29C H14C 2.5801 no 1_455
H29C H17A 2.8896 no 3_567
H29C H17B 3.2847 no 3_567
H29C H17C 3.5826 no 3_567
H29C H26C 3.1028 no 1_455
H41A C7 3.5673 no 1_554
H41A C8 3.1821 no 1_554
H41A C9 2.9148 no 1_554
H41A C10 3.0154 no 1_554
H41A C11 3.4000 no 1_554
H41A C25 3.2031 no .
H41A H9 3.2371 no 1_554
H41A H10 3.3741 no 1_554
H41A H16A 3.4885 no 1_554
H41A H16C 3.4177 no 1_554
H41A H25A 2.6974 no .
H41A H25B 2.9494 no .
H41A H25C 3.4995 no .
H41B Cl52 3.2104 no .
H41B C25 3.2410 no .
H41B C25 3.5595 no 4_565
H41B H25A 3.0004 no .
H41B H25A 3.3732 no 4_565
H41B H25B 3.1056 no .
H41B H25B 3.4098 no 4_565
H41B H25C 3.0669 no .
H41B H25C 3.3050 no 4_565
H51A H25C 3.1491 no 4_565
H51A H28B 3.5551 no 4_565
H51B Cl41 3.0996 no 1_455
H51B C13 3.4033 no 1_454
H51B C13 3.2303 no 4_464
H51B H13A 3.5172 no 4_464
H51B H13B 3.2201 no 1_454
H51B H13B 2.9866 no 4_464
H51B H13C 2.8504 no 1_454
H51B H13C 2.7182 no 4_464
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 Se1 C1 N2 -9.5(4) no . . .
Au1 Se1 C1 N5 170.2(3) no . . .
C41 Cl41 C41 Cl42 -57.5(15) no . 4_565 .
C41 Cl41 C41 C41 0.0(13) no . 4_565 .
C41 Cl41 C41 Cl42 57.5(15) no 4_565 . .
C41 Cl41 C41 C41 0.0(13) no 4_565 . 4_565
C41 Cl42 C41 Cl41 58.7(14) no . 4_565 .
C41 Cl42 C41 C41 0.0(12) no . 4_565 .
C41 Cl42 C41 Cl41 -58.7(14) no 4_565 . .
C41 Cl42 C41 C41 0.0(12) no 4_565 . 4_565
Cl51 Cl51 C51 Cl51 0.0(3) no 4_565 . 4_565
Cl51 Cl51 C51 Cl52 138.3(18) no 4_565 . .
C51 Cl51 Cl51 C51 0.0(13) no . 4_565 .
C1 N2 C3 C4 -12.5(5) no . . .
C3 N2 C1 Se1 -174.7(4) no . . .
C3 N2 C1 N5 5.5(5) no . . .
C1 N2 C6 C7 112.8(5) no . . .
C1 N2 C6 C11 -70.8(6) no . . .
C6 N2 C1 Se1 -13.9(7) no . . .
C6 N2 C1 N5 166.3(4) no . . .
C3 N2 C6 C7 -88.0(5) no . . .
C3 N2 C6 C11 88.5(4) no . . .
C6 N2 C3 C4 -174.9(3) no . . .
C1 N5 C4 C3 -11.8(5) no . . .
C4 N5 C1 Se1 -175.3(3) no . . .
C4 N5 C1 N2 4.5(5) no . . .
C1 N5 C18 C19 -81.2(5) no . . .
C1 N5 C18 C23 99.2(5) no . . .
C18 N5 C1 Se1 -4.0(6) no . . .
C18 N5 C1 N2 175.8(4) no . . .
C4 N5 C18 C19 89.2(5) no . . .
C4 N5 C18 C23 -90.5(5) no . . .
C18 N5 C4 C3 176.7(4) no . . .
N2 C3 C4 N5 13.7(4) no . . .
N2 C6 C7 C8 178.8(3) no . . .
N2 C6 C7 C12 -0.5(6) no . . .
N2 C6 C11 C10 -179.6(3) no . . .
N2 C6 C11 C15 -2.4(6) no . . .
C7 C6 C11 C10 -3.3(6) no . . .
C7 C6 C11 C15 173.8(4) no . . .
C11 C6 C7 C8 2.5(6) no . . .
C11 C6 C7 C12 -176.8(3) no . . .
C6 C7 C8 C9 0.2(6) no . . .
C6 C7 C12 C13 139.5(4) no . . .
C6 C7 C12 C14 -96.4(4) no . . .
C8 C7 C12 C13 -39.8(6) no . . .
C8 C7 C12 C14 84.3(5) no . . .
C12 C7 C8 C9 179.4(4) no . . .
C7 C8 C9 C10 -1.9(7) no . . .
C8 C9 C10 C11 1.0(7) no . . .
C9 C10 C11 C6 1.5(7) no . . .
C9 C10 C11 C15 -175.8(4) no . . .
C6 C11 C15 C16 -107.5(5) no . . .
C6 C11 C15 C17 128.4(4) no . . .
C10 C11 C15 C16 69.6(5) no . . .
C10 C11 C15 C17 -54.5(6) no . . .
N5 C18 C19 C20 179.8(3) no . . .
N5 C18 C19 C24 -1.6(6) no . . .
N5 C18 C23 C22 -178.6(3) no . . .
N5 C18 C23 C27 1.1(6) no . . .
C19 C18 C23 C22 1.8(7) no . . .
C19 C18 C23 C27 -178.5(4) no . . .
C23 C18 C19 C20 -0.6(7) no . . .
C23 C18 C19 C24 178.0(4) no . . .
C18 C19 C20 C21 -1.2(7) no . . .
C18 C19 C24 C25 -110.1(5) no . . .
C18 C19 C24 C26 125.2(5) no . . .
C20 C19 C24 C25 68.3(6) no . . .
C20 C19 C24 C26 -56.3(6) no . . .
C24 C19 C20 C21 -179.8(4) no . . .
C19 C20 C21 C22 1.6(9) no . . .
C20 C21 C22 C23 -0.3(8) no . . .
C21 C22 C23 C18 -1.4(8) no . . .
C21 C22 C23 C27 179.0(5) no . . .
C18 C23 C27 C28 123.8(4) no . . .
C18 C23 C27 C29 -111.3(5) no . . .
C22 C23 C27 C28 -56.6(6) no . . .
C22 C23 C27 C29 68.3(5) no . . .
Cl41 C41 C41 Cl41 0.00(19) no . 4_565 .
Cl41 C41 C41 Cl42 127.4(10) no . 4_565 .
Cl42 C41 C41 Cl41 -127.4(10) no . 4_565 .
Cl42 C41 C41 Cl42 0.0(2) no . 4_565 .
