#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180046 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/40/7034085.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_7034085
loop_
_publ_author_name
'Nordheider, Andreas'
'Hüll, Katharina'
'Athukorala Arachchige, Kasun S.'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
'Thirumoorthi, Ramalingam'
'Chivers, Tristram'
_publ_section_title
;
 Spirocyclic, macrocyclic and ladder complexes of coinage metals and
 mercury with dichalcogeno P2N2-supported anions.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5338
_journal_page_last               5346
_journal_paper_doi               10.1039/c5dt00159e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H111 Au3 N12 P6 Se6'
_chemical_formula_sum            'C48 H111 Au3 N12 P6 Se6'
_chemical_formula_weight         2106.99
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-08
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            2
_cell_length_a                   20.606(2)
_cell_length_b                   20.606(2)
_cell_length_c                   10.6403(11)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.98
_cell_volume                     3912.7(7)
_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      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            53212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.977
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.581
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2028.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.63
_refine_diff_density_min         -3.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     24
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0800P)²+65.7925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                2193
_reflns_number_total             2519
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5dt00159e2.cif
_cod_data_source_block           13
_cod_depositor_comments
'Adding full bibliography for 7034082--7034086.cif.'
_cod_original_cell_volume        3912.5(7)
_cod_database_code               7034085
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X-Y,+X,1/2+Z
3 -Y,+X-Y,+Z
4 -X,-Y,1/2+Z
5 -X+Y,-X,+Z
6 +Y,-X+Y,1/2+Z
7 -X,-Y,-Z
8 -X+Y,-X,1/2-Z
9 +Y,-X+Y,-Z
10 +X,+Y,1/2-Z
11 +X-Y,+X,-Z
12 -Y,+X-Y,1/2-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.64907(3) 0.16409(3) 0.25 0.0496(3) Uani 1 6 0 d .
Se1 Se 0.71726(8) 0.09799(7) 0.25 0.0629(6) Uani 1 6 0 d .
Se2 Se 0.77272(8) 0.34953(8) 0.25 0.0861(9) Uani 1 6 0 d .
P1 P 0.83645(17) 0.18857(17) 0.25 0.0319(8) Uani 1 6 0 d .
P2 P 0.86098(17) 0.32098(17) 0.25 0.0363(9) Uani 1 6 0 d .
N1 N 0.8952(6) 0.1646(6) 0.25 0.040(3) Uani 1 6 0 d .
N2 N 0.9391(6) 0.3997(6) 0.25 0.058(4) Uani 1 6 0 d .
N3 N 0.8519(4) 0.2580(4) 0.1445(8) 0.0332(17) Uani 1 12 0 d .
C1 C 0.8994(9) 0.0959(8) 0.25 0.066(6) Uani 1 6 0 d .
C2 C 0.9832(9) 0.1219(10) 0.25 0.082(8) Uani 1 6 0 d .
C3 C 0.8629(11) 0.0489(11) 0.1338(18) 0.096(5) Uani 1 12 0 d .
C4 C 1.0210(7) 0.4233(7) 0.25 0.048(4) Uani 1 6 0 d .
C5 C 1.0543(7) 0.4697(9) 0.3661(19) 0.087(5) Uani 1 12 0 d .
C6 C 1.0319(9) 0.3561(9) 0.25 0.086(8) Uani 1 6 0 d .
C7 C 0.8487(8) 0.2561(9) 0.0045(12) 0.064(4) Uani 1 12 0 d .
C8 C 0.7695(12) 0.2090(13) -0.037(2) 0.123(6) Uani 1 12 0 d .
C9 C 0.8816(17) 0.3305(16) -0.049(3) 0.169(8) Uani 1 12 0 d .
C10 C 0.894(2) 0.224(2) -0.043(4) 0.227(10) Uani 1 12 0 d .
H2 H 0.93201 0.43835 0.25 0.0691 Uiso 1 6 0 calc R
H2A H 1.00888 0.16184 0.31223 0.0986 Uiso 0.5 12 0 calc R
H2B H 1.00415 0.14085 0.16644 0.0986 Uiso 0.5 12 0 calc R
H2C H 0.99034 0.07958 0.27133 0.0986 Uiso 1 6 0 calc R
H3A H 0.88218 0.08039 0.05869 0.1152 Uiso 1 12 0 calc R
H3B H 0.80851 0.02755 0.13865 0.1152 Uiso 1 12 0 calc R
H3C H 0.87454 0.00824 0.12905 0.1152 Uiso 1 12 0 calc R
H5A H 1.03483 0.43761 0.44061 0.1039 Uiso 1 12 0 calc R
H5B H 1.04091 0.50906 0.37014 0.1039 Uiso 1 12 0 calc R
H5C H 1.10898 0.49266 0.3635 0.1039 Uiso 1 12 0 calc R
H6A H 0.99594 0.31809 0.19217 0.1030 Uiso 0.5 12 0 calc R
H6B H 1.02378 0.33515 0.33501 0.1030 Uiso 0.5 12 0 calc R
H6C H 1.08301 0.37143 0.22281 0.1030 Uiso 1 6 0 calc R
H8A H 0.76774 0.20634 -0.12943 0.1472 Uiso 1 12 0 calc R
H8B H 0.74 0.2314 -0.00787 0.1472 Uiso 1 12 0 calc R
H8C H 0.74865 0.15846 -0.00259 0.1472 Uiso 1 12 0 calc R
H9A H 0.87093 0.32679 -0.13905 0.2024 Uiso 1 12 0 calc R
H9B H 0.93597 0.357 -0.0356 0.2024 Uiso 1 12 0 calc R
H9C H 0.86024 0.35816 -0.00773 0.2024 Uiso 1 12 0 calc R
H10A H 0.94331 0.24968 -0.00454 0.2720 Uiso 1 12 0 calc R
H10B H 0.8986 0.23027 -0.13478 0.2720 Uiso 1 12 0 calc R
H10C H 0.86852 0.17047 -0.02271 0.2720 Uiso 1 12 0 calc R
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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
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 Se2 178.30(5) yes . 5_665
Au1 Se1 P1 103.81(12) yes . .
Au1 Se2 P2 105.77(9) yes 3_655 .
Se1 P1 P2 116.74(19) yes . .
Se1 P1 N1 116.9(4) yes . .
Se1 P1 N3 111.5(3) yes . .
Se1 P1 N3 111.5(3) yes . 10_555
P2 P1 N1 126.3(4) yes . .
P2 P1 N3 40.9(3) yes . .
P2 P1 N3 40.9(3) yes . 10_555
N1 P1 N3 115.1(4) yes . .
N1 P1 N3 115.1(4) yes . 10_555
N3 P1 N3 81.6(4) yes . 10_555
Se2 P2 P1 123.53(14) yes . .
Se2 P2 N2 106.1(6) yes . .
Se2 P2 N3 115.5(3) yes . .
Se2 P2 N3 115.5(3) yes . 10_555
P1 P2 N2 130.4(6) yes . .
P1 P2 N3 42.8(3) yes . .
P1 P2 N3 42.8(3) yes . 10_555
N2 P2 N3 116.9(4) yes . .
N2 P2 N3 116.9(4) yes . 10_555
N3 P2 N3 85.5(5) yes . 10_555
P1 N1 C1 139.3(9) yes . .
P2 N2 C4 135.9(11) yes . .
P1 N3 P2 96.3(4) yes . .
P1 N3 C7 130.1(9) yes . .
P2 N3 C7 133.2(10) yes . .
N1 C1 C2 105.3(12) yes . .
N1 C1 C3 111.6(14) yes . .
N1 C1 C3 111.6(14) yes . 10_555
C2 C1 C3 109.6(13) yes . .
C2 C1 C3 109.6(13) yes . 10_555
C3 C1 C3 109.1(12) yes . 10_555
N2 C4 C5 106.7(10) yes . .
N2 C4 C5 106.7(10) yes . 10_555
N2 C4 C6 111.1(10) yes . .
C5 C4 C5 110.7(11) yes . 10_555
C5 C4 C6 110.7(11) yes . .
C5 C4 C6 110.7(11) yes 10_555 .
N3 C7 C8 109.6(13) yes . .
N3 C7 C9 111.9(16) yes . .
N3 C7 C10 109(2) yes . .
C8 C7 C9 111(2) yes . .
C8 C7 C10 109(2) yes . .
C9 C7 C10 106(2) yes . .
P2 N2 H2 112.100 no . .
C4 N2 H2 112.025 no . .
C1 C2 H2A 109.564 no . .
C1 C2 H2A 109.564 no . 10_555
C1 C2 H2B 109.539 no . .
C1 C2 H2B 109.539 no . 10_555
C1 C2 H2C 109.466 no . .
C1 C2 H2C 109.466 no . 10_555
H2A C2 H2A 85.018 no . 10_555
H2A C2 H2B 109.453 no . .
H2A C2 H2B 26.772 no . 10_555
H2A C2 H2C 109.408 no . .
H2A C2 H2C 130.168 no . 10_555
H2A C2 H2B 26.772 no 10_555 .
H2A C2 H2B 109.453 no 10_555 10_555
H2A C2 H2C 130.168 no 10_555 .
H2A C2 H2C 109.408 no 10_555 10_555
H2B C2 H2B 130.208 no . 10_555
H2B C2 H2C 109.398 no . .
H2B C2 H2C 84.970 no . 10_555
H2B C2 H2C 84.970 no 10_555 .
H2B C2 H2C 109.398 no 10_555 10_555
H2C C2 H2C 26.760 no . 10_555
C1 C3 H3A 109.498 no . .
C1 C3 H3B 109.485 no . .
C1 C3 H3C 109.440 no . .
H3A C3 H3B 109.473 no . .
H3A C3 H3C 109.462 no . .
H3B C3 H3C 109.470 no . .
C4 C5 H5A 109.447 no . .
C4 C5 H5B 109.523 no . .
C4 C5 H5C 109.441 no . .
H5A C5 H5B 109.475 no . .
H5A C5 H5C 109.469 no . .
H5B C5 H5C 109.473 no . .
C4 C6 H6A 109.464 no . .
C4 C6 H6A 109.464 no . 10_555
C4 C6 H6B 109.459 no . .
C4 C6 H6B 109.459 no . 10_555
C4 C6 H6C 109.463 no . .
C4 C6 H6C 109.463 no . 10_555
H6A C6 H6A 77.771 no . 10_555
H6A C6 H6B 109.457 no . .
H6A C6 H6B 34.330 no . 10_555
H6A C6 H6C 109.482 no . .
H6A C6 H6C 134.770 no . 10_555
H6A C6 H6B 34.330 no 10_555 .
H6A C6 H6B 109.457 no 10_555 10_555
H6A C6 H6C 134.770 no 10_555 .
H6A C6 H6C 109.482 no 10_555 10_555
H6B C6 H6B 134.749 no . 10_555
H6B C6 H6C 109.502 no . .
H6B C6 H6C 77.802 no . 10_555
H6B C6 H6C 77.802 no 10_555 .
H6B C6 H6C 109.502 no 10_555 10_555
H6C C6 H6C 34.349 no . 10_555
C7 C8 H8A 109.466 no . .
C7 C8 H8B 109.467 no . .
C7 C8 H8C 109.461 no . .
H8A C8 H8B 109.479 no . .
H8A C8 H8C 109.474 no . .
H8B C8 H8C 109.480 no . .
C7 C9 H9A 109.474 no . .
C7 C9 H9B 109.478 no . .
C7 C9 H9C 109.472 no . .
H9A C9 H9B 109.462 no . .
H9A C9 H9C 109.475 no . .
H9B C9 H9C 109.467 no . .
C7 C10 H10A 109.471 no . .
C7 C10 H10B 109.490 no . .
C7 C10 H10C 109.471 no . .
H10A C10 H10B 109.462 no . .
H10A C10 H10C 109.468 no . .
H10B C10 H10C 109.466 no . .
C2 H2A H2B 76.646 no . 10_555
C2 H2B H2A 76.582 no . 10_555
C2 H2C H2C 76.620 no . 10_555
C6 H6A H6B 72.813 no . 10_555
C6 H6B H6A 72.857 no . 10_555
C6 H6C H6C 72.825 no . 10_555
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 2.396(2) yes .
Au1 Se2 2.4189(17) yes 5_665
Se1 P1 2.221(3) yes .
Se2 P2 2.173(5) yes .
P1 P2 2.514(5) yes .
P1 N1 1.519(15) yes .
P1 N3 1.718(9) yes .
P1 N3 1.718(9) yes 10_555
P2 N2 1.616(9) yes .
P2 N3 1.655(9) yes .
P2 N3 1.655(9) yes 10_555
N1 C1 1.46(2) yes .
N2 C4 1.505(19) yes .
N3 C7 1.490(16) yes .
C1 C2 1.53(3) yes .
C1 C3 1.52(2) yes .
C1 C3 1.52(2) yes 10_555
C4 C5 1.502(19) yes .
C4 C5 1.502(19) yes 10_555
C4 C6 1.51(3) yes .
C7 C8 1.49(2) yes .
C7 C9 1.45(3) yes .
C7 C10 1.47(6) yes .
N2 H2 0.879 no .
C2 H2A 0.980 no .
C2 H2A 0.980 no 10_555
C2 H2B 0.980 no .
C2 H2B 0.980 no 10_555
C2 H2C 0.981 no .
C2 H2C 0.981 no 10_555
C3 H3A 0.980 no .
C3 H3B 0.980 no .
C3 H3C 0.980 no .
C5 H5A 0.980 no .
C5 H5B 0.980 no .
C5 H5C 0.980 no .
C6 H6A 0.980 no .
C6 H6A 0.980 no 10_555
C6 H6B 0.980 no .
C6 H6B 0.980 no 10_555
C6 H6C 0.980 no .
C6 H6C 0.980 no 10_555
C8 H8A 0.980 no .
C8 H8B 0.980 no .
C8 H8C 0.980 no .
C9 H9A 0.980 no .
C9 H9B 0.980 no .
C9 H9C 0.980 no .
C10 H10A 0.980 no .
C10 H10B 0.980 no .
C10 H10C 0.980 no .
H2A H2B 0.454 no 10_555
H2C H2C 0.454 no 10_555
H6A H6B 0.578 no 10_555
H6C H6C 0.579 no 10_555
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 Se2 3.3700(14) no .
Au1 N2 3.368(15) no 5_665
Se2 Se2 3.532(2) no 3_655
Se2 Se2 3.532(2) no 5_665
P1 C3 3.42(3) no .
P1 C3 3.42(3) no 10_555
P1 C7 2.910(15) no 10_555
P1 C8 3.47(3) no .
P1 C8 3.47(3) no 10_555
P1 C10 3.29(4) no .
P1 C10 3.29(4) no 10_555
P2 C6 3.222(19) no .
P2 C7 2.887(15) no 10_555
P2 C9 3.20(3) no .
P2 C9 3.20(3) no 10_555
N1 C6 3.520(17) no .
N1 C10 3.36(4) no .
N1 C10 3.36(4) no 10_555
N2 C9 3.44(3) no .
N2 C9 3.44(3) no 10_555
N3 C6 3.407(16) no .
Au1 H2 2.5975 no 5_665
Au1 H8B 3.2193 no .
Au1 H8B 3.2193 no 10_555
Au1 H8C 3.4184 no .
Au1 H8C 3.4184 no 10_555
Se1 H3B 3.1265 no .
Se1 H3B 3.1265 no 10_555
Se1 H8C 2.8963 no .
Se1 H8C 2.8963 no 10_555
Se2 H2 2.8488 no .
Se2 H8B 3.5024 no .
Se2 H8B 3.5024 no 10_555
Se2 H9C 3.2378 no .
Se2 H9C 3.2378 no 10_555
P1 H3A 3.4786 no .
P1 H3A 3.4786 no 10_555
P1 H3B 3.2914 no .
P1 H3B 3.2914 no 10_555
P1 H6A 3.0872 no .
P1 H6A 3.0872 no 10_555
P1 H8C 3.1239 no .
P1 H8C 3.1239 no 10_555
P1 H10A 3.3161 no .
P1 H10A 3.3161 no 10_555
P1 H10C 3.0401 no .
P1 H10C 3.0401 no 10_555
P2 H6A 2.8777 no .
P2 H6A 2.8777 no 10_555
P2 H6B 3.3432 no .
P2 H6B 3.3432 no 10_555
P2 H8B 3.5424 no .
P2 H8B 3.5424 no 10_555
P2 H9B 3.3206 no .
P2 H9B 3.3206 no 10_555
P2 H9C 2.8494 no .
P2 H9C 2.8494 no 10_555
N1 H2A 2.4621 no .
N1 H2A 2.4621 no 10_555
N1 H2B 2.6774 no .
N1 H2B 2.6774 no 10_555
N1 H2C 3.2246 no .
N1 H2C 3.2246 no 10_555
N1 H3A 2.6002 no .
N1 H3A 2.6002 no 10_555
N1 H3B 2.7432 no .
N1 H3B 2.7432 no 10_555
N1 H3C 3.2934 no .
N1 H3C 3.2934 no 10_555
N1 H6A 2.8505 no .
N1 H6A 2.8505 no 10_555
N1 H6B 3.2980 no .
N1 H6B 3.2980 no 10_555
N1 H10A 3.1070 no .
N1 H10A 3.1070 no 10_555
N1 H10C 2.9670 no .
N1 H10C 2.9670 no 10_555
N2 H5A 2.6597 no .
N2 H5A 2.6597 no 10_555
N2 H5B 2.5270 no .
N2 H5B 2.5270 no 10_555
N2 H5C 3.2674 no .
N2 H5C 3.2674 no 10_555
N2 H6A 2.5589 no .
N2 H6A 2.5589 no 10_555
N2 H6B 2.8201 no .
N2 H6B 2.8201 no 10_555
N2 H6C 3.3081 no .
N2 H6C 3.3081 no 10_555
N2 H9B 3.1554 no .
N2 H9B 3.1554 no 10_555
N2 H9C 3.0826 no .
N2 H9C 3.0826 no 10_555
N3 H2 3.4155 no .
N3 H6A 2.6319 no .
N3 H6A 3.1130 no 10_555
N3 H6B 3.0806 no 10_555
N3 H8A 3.2841 no .
N3 H8B 2.6418 no .
N3 H8C 2.6106 no .
N3 H9A 3.2723 no .
N3 H9B 2.7020 no .
N3 H9C 2.5609 no .
N3 H10A 2.5325 no .
N3 H10B 3.2603 no .
N3 H10C 2.6740 no .
C1 H3A 2.0636 no 10_555
C1 H3B 2.0633 no 10_555
C1 H3C 2.0630 no 10_555
C1 H10C 3.4876 no .
C1 H10C 3.4876 no 10_555
C2 H3A 2.7254 no .
C2 H3A 2.7254 no 10_555
C2 H3B 3.3380 no .
C2 H3B 3.3380 no 10_555
C2 H3C 2.6288 no .
C2 H3C 2.6288 no 10_555
C3 H2A 3.3269 no .
C3 H2A 2.7917 no 10_555
C3 H2B 2.5819 no .
C3 H2B 3.3262 no 10_555
C3 H2C 2.7881 no .
C3 H2C 2.5790 no 10_555
C3 H3A 3.3208 no 10_555
C3 H3B 2.6115 no 10_555
C3 H3C 2.7066 no 10_555
C3 H10C 2.9625 no .
C4 H5A 2.0488 no 10_555
C4 H5B 2.0494 no 10_555
C4 H5C 2.0486 no 10_555
C4 H9B 3.4318 no .
C4 H9B 3.4318 no 10_555
C5 H2 2.5823 no .
C5 H5A 3.3146 no 10_555
C5 H5B 2.6980 no 10_555
C5 H5C 2.6326 no 10_555
C5 H6A 3.2978 no .
C5 H6A 2.7989 no 10_555
C5 H6B 2.5392 no .
C5 H6B 3.3044 no 10_555
C5 H6C 2.8237 no .
C5 H6C 2.5579 no 10_555
C5 H9B 2.9879 no 10_555
C6 H2 3.2554 no .
C6 H5A 2.6147 no .
C6 H5A 2.6147 no 10_555
C6 H5B 3.3193 no .
C6 H5B 3.3193 no 10_555
C6 H5C 2.7258 no .
C6 H5C 2.7258 no 10_555
C6 H10A 3.3872 no .
C6 H10A 3.3872 no 10_555
C7 H6A 3.3081 no .
C7 H6B 3.5641 no 10_555
C8 H9A 2.5206 no .
C8 H9B 3.2565 no .
C8 H9C 2.7004 no .
C8 H10A 3.2639 no .
C8 H10B 2.6792 no .
C8 H10C 2.5381 no .
C9 H5A 3.0322 no 10_555
C9 H6A 3.5762 no .
C9 H8A 2.6049 no .
C9 H8B 2.6298 no .
C9 H8C 3.2563 no .
C9 H10A 2.5939 no .
C9 H10B 2.4391 no .
C9 H10C 3.1835 no .
C10 H3A 3.0485 no .
C10 H6A 3.2255 no .
C10 H6B 3.3496 no 10_555
C10 H8A 2.5975 no .
C10 H8B 3.2648 no .
C10 H8C 2.6253 no .
C10 H9A 2.5942 no .
C10 H9B 2.4270 no .
C10 H9C 3.1872 no .
H2 H5A 2.9385 no .
H2 H5A 2.9385 no 10_555
H2 H5B 2.3501 no .
H2 H5B 2.3501 no 10_555
H2 H5C 3.4536 no .
H2 H5C 3.4536 no 10_555
H2 H6A 3.3940 no .
H2 H6A 3.3940 no 10_555
H2 H6B 3.5968 no .
H2 H6B 3.5968 no 10_555
H2 H9B 3.4911 no .
H2 H9B 3.4911 no 10_555
H2 H9C 3.1613 no .
H2 H9C 3.1613 no 10_555
H2A H3A 3.5396 no .
H2A H3A 2.6716 no 10_555
H2A H3C 3.5662 no .
H2A H3C 3.0511 no 10_555
H2A H6A 3.5955 no .
H2A H6A 3.3612 no 10_555
H2A H6B 3.4365 no .
H2A H10A 3.4255 no 10_555
H2B H3A 2.4601 no .
H2B H3B 3.5182 no .
H2B H3C 2.7313 no .
H2B H3C 3.4694 no 10_555
H2B H10A 3.5667 no .
H2C H3A 3.1818 no .
H2C H3A 2.8768 no 10_555
H2C H3B 3.4768 no 10_555
H2C H3C 2.5766 no .
H2C H3C 2.3389 no 10_555
H3A H3B 3.4940 no 10_555
H3A H10A 3.1327 no .
H3A H10B 3.5840 no .
H3A H10C 2.1902 no .
H3B H3B 2.3696 no 10_555
H3B H3C 2.9429 no 10_555
H3B H10C 3.0835 no .
H3C H3C 2.5739 no 10_555
H5A H5B 3.5961 no 10_555
H5A H5C 3.5155 no 10_555
H5A H6A 3.4237 no .
H5A H6A 2.5942 no 10_555
H5A H6B 2.3002 no .
H5A H6B 3.5537 no 10_555
H5A H6C 3.0935 no .
H5A H6C 2.6875 no 10_555
H5A H9B 2.1323 no 10_555
H5A H9C 3.2004 no 10_555
H5A H10A 3.4223 no 10_555
H5B H5B 2.5567 no 10_555
H5B H5C 2.9556 no 10_555
H5B H6B 3.4411 no .
H5B H6C 3.4976 no 10_555
H5B H9B 3.2890 no 10_555
H5C H5C 2.4153 no 10_555
H5C H6A 3.2151 no 10_555
H5C H6B 2.8302 no .
H5C H6B 3.5184 no 10_555
H5C H6C 2.7259 no .
H5C H6C 2.4562 no 10_555
H6A H9B 3.0057 no .
H6A H10A 2.4526 no .
H6A H10A 3.5611 no 10_555
H6B H9B 2.9743 no 10_555
H6B H10A 2.4869 no 10_555
H8A H9A 2.3269 no .
H8A H9B 3.4481 no .
H8A H9C 3.0222 no .
H8A H10A 3.5243 no .
H8A H10B 2.4875 no .
H8A H10C 2.7718 no .
H8B H9A 2.7906 no .
H8B H9B 3.5553 no .
H8B H9C 2.5475 no .
H8B H10B 3.5469 no .
H8B H10C 3.4553 no .
H8C H9A 3.4276 no .
H8C H9C 3.5723 no .
H8C H10A 3.4760 no .
H8C H10B 3.0237 no .
H8C H10C 2.3657 no .
H9A H10A 3.0277 no .
H9A H10B 2.3274 no .
H9A H10C 3.4279 no .
H9B H10A 2.3145 no .
H9B H10B 2.5524 no .
H9B H10C 3.3736 no .
H9C H10A 3.4284 no .
H9C H10B 3.3882 no .
C2 H3C 3.3243 no 5_765
C2 H3C 3.3243 no 8_765
C3 H2A 3.4962 no 2_544
C3 H2B 3.3259 no 11_545
C3 H10A 3.3472 no 11_545
C5 H5B 3.5741 no 7_766
C5 H8A 3.4975 no 6_665
C5 H8C 3.2751 no 6_665
C5 H9C 3.3522 no 4_765
C6 H8A 3.3683 no 6_665
C6 H8A 3.3683 no 9_665
C6 H8C 3.4741 no 6_665
C6 H8C 3.4741 no 9_665
C8 H5A 3.5775 no 2_544
C8 H5C 2.9692 no 2_544
C8 H6B 3.5819 no 2_544
C8 H6C 3.4025 no 2_544
C8 H6C 2.9932 no 11_545
C8 H8A 3.5449 no 10_554
C9 H5B 2.9906 no 4_764
C9 H9A 3.3274 no 10_554
C10 H3B 2.9908 no 9_665
C10 H10B 3.4267 no 10_554
H2A C3 3.4962 no 6_665
H2A H3A 2.9164 no 6_665
H2A H3C 3.5922 no 5_765
H2A H3C 3.4195 no 6_665
H2A H3C 3.0815 no 8_765
H2A H10C 3.5907 no 6_665
H2B C3 3.3259 no 9_665
H2B H3A 2.7832 no 9_665
H2B H3B 3.5482 no 9_665
H2B H3C 2.8690 no 5_765
H2B H3C 3.5789 no 8_765
H2B H3C 3.1507 no 9_665
H2C H2C 3.0273 no 3_645
H2C H2C 3.0273 no 5_765
H2C H2C 3.0612 no 8_765
H2C H2C 3.0612 no 12_645
H2C H3C 3.0198 no 5_765
H2C H3C 2.8197 no 8_765
H3A H2A 2.9164 no 2_544
H3A H2B 2.7832 no 11_545
H3A H3C 3.0151 no 9_665
H3A H10A 3.5258 no 11_545
H3B C10 2.9908 no 11_545
H3B H2B 3.5482 no 11_545
H3B H10A 2.5581 no 11_545
H3B H10B 2.7803 no 11_545
H3B H10C 3.1594 no 11_545
H3C C2 3.3243 no 3_645
H3C H2A 3.4195 no 2_544
H3C H2A 3.5922 no 3_645
H3C H2A 3.0815 no 12_645
H3C H2B 2.8690 no 3_645
H3C H2B 3.1507 no 11_545
H3C H2B 3.5789 no 12_645
H3C H2C 3.0198 no 3_645
H3C H2C 2.8197 no 12_645
H3C H3A 3.0151 no 11_545
H3C H10A 3.5290 no 11_545
H3C H10C 3.5106 no 11_545
H5A C8 3.5775 no 6_665
H5A H5B 3.0681 no 7_766
H5A H8C 2.9398 no 6_665
H5B C5 3.5741 no 7_766
H5B C9 2.9906 no 4_765
H5B H5A 3.0681 no 7_766
H5B H5B 3.1606 no 7_766
H5B H9A 2.9336 no 4_765
H5B H9B 2.7450 no 4_765
H5B H9C 2.7840 no 4_765
H5C C8 2.9692 no 6_665
H5C H8A 2.7397 no 6_665
H5C H8B 2.8814 no 6_665
H5C H8C 2.7793 no 6_665
H5C H9A 3.5317 no 4_765
H5C H9C 3.1272 no 4_765
H6A H8C 3.5393 no 9_665
H6B C8 3.5819 no 6_665
H6B H8A 3.2893 no 6_665
H6B H8C 2.9639 no 6_665
H6C C8 3.4025 no 6_665
H6C C8 2.9932 no 9_665
H6C H8A 2.7071 no 6_665
H6C H8A 2.4174 no 9_665
H6C H8C 3.2172 no 6_665
H6C H8C 2.7025 no 9_665
H6C H10C 3.5229 no 9_665
H8A C5 3.4975 no 2_544
H8A C6 3.3683 no 2_544
H8A C8 3.5449 no 10_554
H8A H5C 2.7397 no 2_544
H8A H6B 3.2893 no 2_544
H8A H6C 2.7071 no 2_544
H8A H6C 2.4174 no 11_545
H8A H8A 2.5658 no 10_554
H8A H9A 3.3871 no 10_554
H8A H10B 3.5325 no 10_554
H8B H5C 2.8814 no 2_544
H8C C5 3.2751 no 2_544
H8C C6 3.4741 no 2_544
H8C H5A 2.9398 no 2_544
H8C H5C 2.7793 no 2_544
H8C H6A 3.5393 no 11_545
H8C H6B 2.9639 no 2_544
H8C H6C 3.2172 no 2_544
H8C H6C 2.7025 no 11_545
H9A C9 3.3274 no 10_554
H9A H5B 2.9336 no 4_764
H9A H5C 3.5317 no 4_764
H9A H8A 3.3871 no 10_554
H9A H9A 2.3611 no 10_554
H9A H10B 3.3475 no 10_554
H9B H5B 2.7450 no 4_764
H9C C5 3.3522 no 4_764
H9C H5B 2.7840 no 4_764
H9C H5C 3.1272 no 4_764
H10A C3 3.3472 no 9_665
H10A H3A 3.5258 no 9_665
H10A H3B 2.5581 no 9_665
H10A H3C 3.5290 no 9_665
H10B C10 3.4267 no 10_554
H10B H3B 2.7803 no 9_665
H10B H8A 3.5325 no 10_554
H10B H9A 3.3475 no 10_554
H10B H10B 2.4520 no 10_554
H10C H2A 3.5907 no 2_544
H10C H3B 3.1594 no 9_665
H10C H3C 3.5106 no 9_665
H10C H6C 3.5229 no 11_545
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 P1 P2 0.0 no . . .
Au1 Se1 P1 N1 180.0 no . . .
Au1 Se1 P1 N3 -44.62(14) no . . .
Au1 Se1 P1 N3 44.62(14) no . . 10_555
Au1 Se2 P2 P1 180.0 no 3_655 . .
Au1 Se2 P2 N2 0.0 no 3_655 . .
Au1 Se2 P2 N3 -131.25(10) no 3_655 . .
Au1 Se2 P2 N3 131.25(10) no 3_655 . 10_555
Se1 P1 P2 Se2 0.0 no . . .
Se1 P1 P2 N2 180.0 no . . .
Se1 P1 P2 N3 -92.54(12) no . . .
Se1 P1 P2 N3 92.54(12) no . . 10_555
Se1 P1 N1 C1 0.0 no . . .
Se1 P1 N3 P2 106.5(3) no . . .
Se1 P1 N3 C7 -67.5(8) no . . .
Se1 P1 N3 P2 -106.5(3) no . 10_555 .
Se1 P1 N3 C7 67.5(8) no . 10_555 10_555
P2 P1 N1 C1 180.0 no . . .
N1 P1 P2 Se2 180.0 no . . .
N1 P1 P2 N2 0.0 no . . .
N1 P1 P2 N3 87.46(12) no . . .
N1 P1 P2 N3 -87.46(12) no . . 10_555
P2 P1 N3 P2 0.00(12) no . . .
P2 P1 N3 C7 -174.0(10) no . . .
N3 P1 P2 Se2 92.5(4) no . . .
N3 P1 P2 N2 -87.5(4) no . . .
N3 P1 P2 N3 0.0(4) no . . .
N3 P1 P2 N3 -174.9(5) no . . 10_555
P2 P1 N3 P2 0.00(12) no . 10_555 .
P2 P1 N3 C7 174.0(10) no . 10_555 10_555
N3 P1 P2 Se2 -92.5(4) no 10_555 . .
N3 P1 P2 N2 87.5(4) no 10_555 . .
N3 P1 P2 N3 174.9(5) no 10_555 . .
N3 P1 P2 N3 -0.0(4) no 10_555 . 10_555
N1 P1 N3 P2 -117.3(4) no . . .
N1 P1 N3 C7 68.8(7) no . . .
N3 P1 N1 C1 -133.8(3) no . . .
N1 P1 N3 P2 117.3(4) no . 10_555 .
N1 P1 N3 C7 -68.8(7) no . 10_555 10_555
N3 P1 N1 C1 133.8(3) no 10_555 . .
N3 P1 N3 P2 3.4(4) no . 10_555 .
N3 P1 N3 C7 177.3(7) no . 10_555 10_555
N3 P1 N3 P2 -3.4(4) no 10_555 . .
N3 P1 N3 C7 -177.3(7) no 10_555 . .
Se2 P2 N2 C4 180.0 no . . .
Se2 P2 N3 P1 -112.7(3) no . . .
Se2 P2 N3 C7 61.0(7) no . . .
Se2 P2 N3 P1 112.7(3) no . 10_555 .
Se2 P2 N3 C7 -61.0(7) no . 10_555 10_555
P1 P2 N2 C4 0.0 no . . .
P1 P2 N3 P1 0.00(11) no . . .
P1 P2 N3 C7 173.7(10) no . . .
P1 P2 N3 P1 0.00(11) no . 10_555 .
P1 P2 N3 C7 -173.7(10) no . 10_555 10_555
N2 P2 N3 P1 121.4(5) no . . .
N2 P2 N3 C7 -64.9(9) no . . .
N3 P2 N2 C4 -49.6(5) no . . .
N2 P2 N3 P1 -121.4(5) no . 10_555 .
N2 P2 N3 C7 64.9(9) no . 10_555 10_555
N3 P2 N2 C4 49.6(5) no 10_555 . .
N3 P2 N3 P1 -3.5(4) no . 10_555 .
N3 P2 N3 C7 -177.1(7) no . 10_555 10_555
N3 P2 N3 P1 3.5(4) no 10_555 . .
N3 P2 N3 C7 177.1(7) no 10_555 . .
P1 N1 C1 C2 180.0 no . . .
P1 N1 C1 C3 61.2(8) no . . .
P1 N1 C1 C3 -61.2(8) no . . 10_555
P2 N2 C4 C5 -120.8(7) no . . .
P2 N2 C4 C5 120.8(7) no . . 10_555
P2 N2 C4 C6 0.0 no . . .
P1 N3 C7 C8 69.9(17) no . . .
P1 N3 C7 C9 -167.1(8) no . . .
P1 N3 C7 C10 -50.1(12) no . . .
P2 N3 C7 C8 -101.9(11) no . . .
P2 N3 C7 C9 21.2(18) no . . .
P2 N3 C7 C10 138.2(9) no . . .
