# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15
_database_code_depnum_ccdc_archive 'CCDC 1042700'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_15                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: No discrete solvent observed that aided refinement.
;


_chemical_formula_sum            'C32 H74 Hg N8 P4 Se4'
_chemical_formula_moiety         'C32 H74 Hg N8 P4 Se4'
_chemical_formula_weight         1211.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_Int_Tables_number      85
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 -X,-Y,-Z
6 1/2+Y,-X,-Z
7 1/2+X,1/2+Y,-Z
8 -Y,1/2+X,-Z
#------------------------------------------------------------------------------
_cell_length_a                   28.096(3)
_cell_length_b                   28.096(3)
_cell_length_c                   16.694(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     13178(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11921
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4784.00
_exptl_absorpt_coefficient_mu    4.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_T_max  0.627

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            134164
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12081
_reflns_number_gt                8256
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1837
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12081
_refine_ls_number_parameters     466
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1215P)²+68.8679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.68
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Hg Hg -2.3894 9.2266
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.46661(2) 0.33409(2) 0.13694(2) 0.03637(15) Uani 1 8 d . . .
Se1 Se 0.50069(4) 0.36530(3) 0.00222(6) 0.0378(3) Uani 1 8 d . . .
Se2 Se 0.43797(4) 0.24112(3) 0.13143(6) 0.0356(2) Uani 1 8 d . . .
Se3 Se 0.51059(3) 0.32873(3) 0.27382(6) 0.0380(3) Uani 1 8 d . . .
Se4 Se 0.38360(3) 0.38494(3) 0.14367(6) 0.0338(2) Uani 1 8 d . . .
P1 P 0.51292(9) 0.29589(8) -0.05752(16) 0.0325(6) Uani 1 8 d . . .
P2 P 0.47662(9) 0.22908(8) 0.02227(15) 0.0312(5) Uani 1 8 d . . .
P3 P 0.47190(9) 0.38557(9) 0.33832(16) 0.0326(6) Uani 1 8 d . . .
P4 P 0.40173(8) 0.41477(8) 0.25812(15) 0.0293(5) Uani 1 8 d . . .
N1 N 0.5409(3) 0.2948(3) -0.1344(5) 0.041(2) Uani 1 8 d . . .
N2 N 0.4737(3) 0.1721(3) 0.0083(5) 0.0337(18) Uani 1 8 d . . .
N3 N 0.4612(3) 0.2637(3) -0.0545(5) 0.0327(18) Uani 1 8 d . . .
N4 N 0.5298(3) 0.2543(3) 0.0120(5) 0.0326(18) Uani 1 8 d . . .
N5 N 0.4903(3) 0.4012(3) 0.4195(5) 0.039(2) Uani 1 8 d . . .
N6 N 0.3613(3) 0.4551(3) 0.2755(5) 0.0347(18) Uani 1 8 d . . .
N7 N 0.4579(3) 0.4307(3) 0.2737(5) 0.0304(17) Uani 1 8 d . . .
N8 N 0.4118(3) 0.3756(3) 0.3310(5) 0.0314(18) Uani 1 8 d . . .
C1 C 0.5645(4) 0.3299(4) -0.1879(7) 0.049(3) Uani 1 8 d . . .
C2 C 0.6040(5) 0.3547(5) -0.1439(8) 0.073(4) Uani 1 8 d . . .
C3 C 0.5847(6) 0.3027(5) -0.2568(9) 0.084(5) Uani 1 8 d . . .
C4 C 0.5294(5) 0.3663(5) -0.2190(9) 0.075(4) Uani 1 8 d . . .
C5 C 0.4925(4) 0.1383(3) -0.0543(6) 0.037(2) Uani 1 8 d . . .
C6 C 0.5311(4) 0.1076(4) -0.0163(7) 0.044(3) Uani 1 8 d . . .
C7 C 0.5115(4) 0.1660(3) -0.1262(6) 0.036(2) Uani 1 8 d . . .
C8 C 0.4506(4) 0.1056(4) -0.0774(7) 0.045(3) Uani 1 8 d . . .
C9 C 0.4128(4) 0.2739(4) -0.0895(6) 0.040(2) Uani 1 8 d . . .
C10 C 0.3847(4) 0.3087(4) -0.0396(7) 0.045(3) Uani 1 8 d . . .
C11 C 0.3859(4) 0.2263(4) -0.0968(7) 0.046(3) Uani 1 8 d . . .
C12 C 0.4214(5) 0.2952(5) -0.1721(8) 0.060(3) Uani 1 8 d . . .
C13 C 0.5770(3) 0.2481(4) 0.0530(7) 0.040(2) Uani 1 8 d . . .
C14 C 0.5967(4) 0.2962(4) 0.0771(7) 0.045(3) Uani 1 8 d . . .
C15 C 0.5700(4) 0.2170(4) 0.1262(6) 0.043(3) Uani 1 8 d . . .
C16 C 0.6112(4) 0.2243(4) -0.0062(7) 0.045(3) Uani 1 8 d . . .
C17 C 0.5296(4) 0.3896(4) 0.4725(7) 0.053(3) Uani 1 8 d . . .
C18 C 0.5328(6) 0.3373(5) 0.4926(9) 0.081(5) Uani 1 8 d . . .
C19 C 0.5252(5) 0.4195(5) 0.5461(8) 0.070(4) Uani 1 8 d . . .
C20 C 0.5783(5) 0.4033(7) 0.4315(9) 0.087(5) Uani 1 8 d . . .
C21 C 0.3517(3) 0.4885(4) 0.3426(6) 0.037(2) Uani 1 8 d . . .
C22 C 0.3616(4) 0.5387(3) 0.3114(7) 0.044(3) Uani 1 8 d . . .
C23 C 0.3839(4) 0.4779(4) 0.4146(6) 0.040(2) Uani 1 8 d . . .
C24 C 0.3002(4) 0.4846(4) 0.3649(7) 0.046(3) Uani 1 8 d . . .
C25 C 0.4898(4) 0.4676(4) 0.2375(6) 0.038(2) Uani 1 8 d . . .
C26 C 0.4999(4) 0.5052(3) 0.3013(7) 0.043(3) Uani 1 8 d . . .
C27 C 0.5376(4) 0.4457(4) 0.2125(7) 0.041(2) Uani 1 8 d . . .
C28 C 0.4665(4) 0.4893(4) 0.1648(6) 0.043(3) Uani 1 8 d . . .
C29 C 0.3830(4) 0.3351(3) 0.3613(6) 0.037(2) Uani 1 8 d . . .
C30 C 0.3836(4) 0.2925(4) 0.3031(8) 0.048(3) Uani 1 8 d . . .
C31 C 0.3312(4) 0.3521(4) 0.3692(7) 0.049(3) Uani 1 8 d . . .
C32 C 0.4013(4) 0.3199(4) 0.4416(7) 0.052(3) Uani 1 8 d . . .
H2A H 0.62343 0.37278 -0.18208 0.0872 Uiso 1 8 calc R . .
H2B H 0.62397 0.3311 -0.11674 0.0872 Uiso 1 8 calc R . .
H2C H 0.59045 0.37655 -0.10417 0.0872 Uiso 1 8 calc R . .
H2 H 0.45548 0.15585 0.05027 0.0404 Uiso 1 8 calc R . .
H3A H 0.60861 0.28016 -0.23706 0.1011 Uiso 1 8 calc R . .
H3B H 0.59965 0.32489 -0.29449 0.1011 Uiso 1 8 calc R . .
H3C H 0.5592 0.28527 -0.28397 0.1011 Uiso 1 8 calc R . .
H4A H 0.54614 0.38922 -0.25311 0.0896 Uiso 1 8 calc R . .
H4B H 0.51478 0.38297 -0.17377 0.0896 Uiso 1 8 calc R . .
H4C H 0.50468 0.35019 -0.2503 0.0896 Uiso 1 8 calc R . .
H6A H 0.51857 0.09253 0.03226 0.0534 Uiso 1 8 calc R . .
H6B H 0.55849 0.12758 -0.0023 0.0534 Uiso 1 8 calc R . .
H6C H 0.54109 0.08301 -0.05432 0.0534 Uiso 1 8 calc R . .
H6 H 0.33808 0.45787 0.23197 0.0416 Uiso 1 8 calc R . .
H7A H 0.52286 0.14361 -0.16698 0.0434 Uiso 1 8 calc R . .
H7B H 0.53792 0.18644 -0.10907 0.0434 Uiso 1 8 calc R . .
H7C H 0.48606 0.1857 -0.14869 0.0434 Uiso 1 8 calc R . .
H8A H 0.43918 0.08882 -0.02969 0.0543 Uiso 1 8 calc R . .
H8B H 0.46133 0.08236 -0.11733 0.0543 Uiso 1 8 calc R . .
H8C H 0.42477 0.12479 -0.09995 0.0543 Uiso 1 8 calc R . .
H10A H 0.4038 0.33736 -0.03012 0.0539 Uiso 1 8 calc R . .
H10B H 0.37645 0.29405 0.01184 0.0539 Uiso 1 8 calc R . .
H10C H 0.35543 0.31745 -0.06809 0.0539 Uiso 1 8 calc R . .
H11A H 0.35435 0.23198 -0.11984 0.0547 Uiso 1 8 calc R . .
H11B H 0.38249 0.21192 -0.04364 0.0547 Uiso 1 8 calc R . .
H11C H 0.40385 0.20467 -0.13167 0.0547 Uiso 1 8 calc R . .
H12A H 0.43775 0.32585 -0.16649 0.0720 Uiso 1 8 calc R . .
H12B H 0.39078 0.30011 -0.19908 0.0720 Uiso 1 8 calc R . .
H12C H 0.44106 0.27349 -0.20383 0.0720 Uiso 1 8 calc R . .
H14A H 0.57553 0.31088 0.11671 0.0537 Uiso 1 8 calc R . .
H14B H 0.5988 0.31675 0.02978 0.0537 Uiso 1 8 calc R . .
H14C H 0.62843 0.29212 0.10038 0.0537 Uiso 1 8 calc R . .
H15A H 0.55409 0.18738 0.11058 0.0516 Uiso 1 8 calc R . .
H15B H 0.55043 0.2339 0.16556 0.0516 Uiso 1 8 calc R . .
H15C H 0.60108 0.20955 0.14989 0.0516 Uiso 1 8 calc R . .
H16A H 0.61746 0.24587 -0.05104 0.0540 Uiso 1 8 calc R . .
H16B H 0.59692 0.19481 -0.0264 0.0540 Uiso 1 8 calc R . .
H16C H 0.64122 0.21684 0.02109 0.0540 Uiso 1 8 calc R . .
H18A H 0.53383 0.31862 0.44305 0.0970 Uiso 1 8 calc R . .
H18B H 0.50496 0.32786 0.52421 0.0970 Uiso 1 8 calc R . .
H18C H 0.56181 0.33135 0.52376 0.0970 Uiso 1 8 calc R . .
H19A H 0.49512 0.41224 0.57321 0.0840 Uiso 1 8 calc R . .
H19B H 0.5258 0.45323 0.5312 0.0840 Uiso 1 8 calc R . .
H19C H 0.55183 0.41265 0.58224 0.0840 Uiso 1 8 calc R . .
H20A H 0.57703 0.43658 0.41379 0.1041 Uiso 1 8 calc R . .
H20B H 0.58373 0.38264 0.38513 0.1041 Uiso 1 8 calc R . .
H20C H 0.60426 0.39934 0.47003 0.1041 Uiso 1 8 calc R . .
H22A H 0.35857 0.56159 0.35547 0.0522 Uiso 1 8 calc R . .
H22B H 0.33869 0.54661 0.26925 0.0522 Uiso 1 8 calc R . .
H22C H 0.39397 0.54013 0.28961 0.0522 Uiso 1 8 calc R . .
H23A H 0.37615 0.44639 0.43616 0.0486 Uiso 1 8 calc R . .
H23B H 0.37876 0.50204 0.45614 0.0486 Uiso 1 8 calc R . .
H23C H 0.41724 0.47851 0.3976 0.0486 Uiso 1 8 calc R . .
H24A H 0.29331 0.45199 0.38223 0.0548 Uiso 1 8 calc R . .
H24B H 0.28044 0.4925 0.31843 0.0548 Uiso 1 8 calc R . .
H24C H 0.29317 0.50672 0.40875 0.0548 Uiso 1 8 calc R . .
H26A H 0.47012 0.52077 0.31689 0.0512 Uiso 1 8 calc R . .
H26B H 0.52195 0.52905 0.27968 0.0512 Uiso 1 8 calc R . .
H26C H 0.51428 0.49002 0.3483 0.0512 Uiso 1 8 calc R . .
H27A H 0.55731 0.47002 0.18664 0.0498 Uiso 1 8 calc R . .
H27B H 0.53194 0.4195 0.1749 0.0498 Uiso 1 8 calc R . .
H27C H 0.55409 0.43351 0.26001 0.0498 Uiso 1 8 calc R . .
H28A H 0.4603 0.46436 0.12504 0.0515 Uiso 1 8 calc R . .
H28B H 0.4876 0.51338 0.14159 0.0515 Uiso 1 8 calc R . .
H28C H 0.43633 0.50421 0.1804 0.0515 Uiso 1 8 calc R . .
H30A H 0.41601 0.27997 0.29877 0.0572 Uiso 1 8 calc R . .
H30B H 0.37259 0.30289 0.25016 0.0572 Uiso 1 8 calc R . .
H30C H 0.36237 0.26749 0.32327 0.0572 Uiso 1 8 calc R . .
H31A H 0.32016 0.36434 0.31748 0.0593 Uiso 1 8 calc R . .
H31B H 0.32937 0.37735 0.40951 0.0593 Uiso 1 8 calc R . .
H31C H 0.31104 0.32532 0.38561 0.0593 Uiso 1 8 calc R . .
H32A H 0.39798 0.34627 0.47973 0.0629 Uiso 1 8 calc R . .
H32B H 0.43499 0.31117 0.43707 0.0629 Uiso 1 8 calc R . .
H32C H 0.38304 0.29248 0.46066 0.0629 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Hg1 Se1 2.5969(11) yes . .
Hg1 Se2 2.7347(11) yes . .
Hg1 Se3 2.6021(11) yes . .
Hg1 Se4 2.7373(11) yes . .
Se1 P1 2.217(3) yes . .
Se2 P2 2.148(3) yes . .
Se3 P3 2.212(3) yes . .
Se4 P4 2.148(3) yes . .
P1 P2 2.517(3) yes . .
P1 N1 1.505(9) yes . .
P1 N3 1.712(8) yes . .
P1 N4 1.713(8) yes . .
P2 N2 1.619(8) yes . .
P2 N3 1.666(8) yes . .
P2 N4 1.662(8) yes . .
P3 P4 2.520(3) yes . .
P3 N5 1.516(9) yes . .
P3 N7 1.710(8) yes . .
P3 N8 1.717(8) yes . .
P4 N6 1.630(8) yes . .
P4 N7 1.660(8) yes . .
P4 N8 1.664(8) yes . .
N1 C1 1.486(14) yes . .
N2 C5 1.508(12) yes . .
N3 C9 1.506(13) yes . .
N4 C13 1.503(12) yes . .
N5 C17 1.450(15) yes . .
N6 C21 1.487(13) yes . .
N7 C25 1.499(12) yes . .
N8 C29 1.485(12) yes . .
C1 C2 1.505(18) yes . .
C1 C3 1.492(19) yes . .
C1 C4 1.511(18) yes . .
C5 C6 1.524(15) yes . .
C5 C7 1.527(14) yes . .
C5 C8 1.543(14) yes . .
C9 C10 1.509(15) yes . .
C9 C11 1.541(14) yes . .
C9 C12 1.523(17) yes . .
C13 C14 1.515(15) yes . .
C13 C15 1.516(15) yes . .
C13 C16 1.533(15) yes . .
C17 C18 1.511(18) yes . .
C17 C19 1.494(18) yes . .
C17 C20 1.578(19) yes . .
C21 C22 1.528(14) yes . .
C21 C23 1.533(14) yes . .
C21 C24 1.498(14) yes . .
C25 C26 1.527(15) yes . .
C25 C27 1.536(14) yes . .
C25 C28 1.508(15) yes . .
C29 C30 1.543(15) yes . .
C29 C31 1.538(15) yes . .
C29 C32 1.498(15) yes . .
N2 H2 0.980 no . .
N6 H6 0.980 no . .
C2 H2A 0.980 no . .
C2 H2B 0.980 no . .
C2 H2C 0.980 no . .
C3 H3A 0.980 no . .
C3 H3B 0.980 no . .
C3 H3C 0.980 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .

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_2
_geom_angle_site_symmetry_3
Se1 Hg1 Se2 113.70(3) yes . . .
Se1 Hg1 Se3 127.23(4) yes . . .
Se1 Hg1 Se4 99.99(3) yes . . .
Se2 Hg1 Se3 96.54(3) yes . . .
Se2 Hg1 Se4 104.43(3) yes . . .
Se3 Hg1 Se4 113.50(3) yes . . .
Hg1 Se1 P1 98.61(7) yes . . .
Hg1 Se2 P2 91.73(7) yes . . .
Hg1 Se3 P3 98.76(8) yes . . .
Hg1 Se4 P4 92.18(7) yes . . .
Se1 P1 P2 110.80(12) yes . . .
Se1 P1 N1 118.8(3) yes . . .
Se1 P1 N3 108.6(3) yes . . .
Se1 P1 N4 109.7(3) yes . . .
P2 P1 N1 130.3(3) yes . . .
P2 P1 N3 41.1(3) yes . . .
P2 P1 N4 41.0(3) yes . . .
N1 P1 N3 117.3(5) yes . . .
N1 P1 N4 114.8(4) yes . . .
N3 P1 N4 81.6(4) yes . . .
Se2 P2 P1 122.43(12) yes . . .
Se2 P2 N2 104.6(3) yes . . .
Se2 P2 N3 115.4(3) yes . . .
Se2 P2 N4 118.3(3) yes . . .
P1 P2 N2 133.0(3) yes . . .
P1 P2 N3 42.5(3) yes . . .
P1 P2 N4 42.5(3) yes . . .
N2 P2 N3 117.0(4) yes . . .
N2 P2 N4 116.9(4) yes . . .
N3 P2 N4 84.5(4) yes . . .
Se3 P3 P4 111.15(12) yes . . .
Se3 P3 N5 118.5(3) yes . . .
Se3 P3 N7 110.0(3) yes . . .
Se3 P3 N8 109.4(3) yes . . .
P4 P3 N5 130.4(3) yes . . .
P4 P3 N7 40.9(3) yes . . .
P4 P3 N8 41.0(3) yes . . .
N5 P3 N7 115.4(4) yes . . .
N5 P3 N8 116.5(4) yes . . .
N7 P3 N8 81.3(4) yes . . .
Se4 P4 P3 122.08(12) yes . . .
Se4 P4 N6 105.3(3) yes . . .
Se4 P4 N7 118.0(3) yes . . .
Se4 P4 N8 115.6(3) yes . . .
P3 P4 N6 132.6(3) yes . . .
P3 P4 N7 42.4(3) yes . . .
P3 P4 N8 42.6(3) yes . . .
N6 P4 N7 116.6(4) yes . . .
N6 P4 N8 116.5(4) yes . . .
N7 P4 N8 84.4(4) yes . . .
P1 N1 C1 137.1(7) yes . . .
P2 N2 C5 134.7(6) yes . . .
P1 N3 P2 96.3(4) yes . . .
P1 N3 C9 130.8(6) yes . . .
P2 N3 C9 130.1(6) yes . . .
P1 N4 P2 96.5(4) yes . . .
P1 N4 C13 129.2(6) yes . . .
P2 N4 C13 134.1(7) yes . . .
P3 N5 C17 137.7(8) yes . . .
P4 N6 C21 134.4(7) yes . . .
P3 N7 P4 96.8(4) yes . . .
P3 N7 C25 129.0(6) yes . . .
P4 N7 C25 133.8(6) yes . . .
P3 N8 P4 96.4(4) yes . . .
P3 N8 C29 129.4(6) yes . . .
P4 N8 C29 131.6(6) yes . . .
N1 C1 C2 110.1(10) yes . . .
N1 C1 C3 107.1(10) yes . . .
N1 C1 C4 111.4(10) yes . . .
C2 C1 C3 109.4(11) yes . . .
C2 C1 C4 109.5(10) yes . . .
C3 C1 C4 109.3(11) yes . . .
N2 C5 C6 108.5(8) yes . . .
N2 C5 C7 110.3(7) yes . . .
N2 C5 C8 106.3(8) yes . . .
C6 C5 C7 111.5(8) yes . . .
C6 C5 C8 108.0(8) yes . . .
C7 C5 C8 111.9(8) yes . . .
N3 C9 C10 112.5(8) yes . . .
N3 C9 C11 108.0(8) yes . . .
N3 C9 C12 106.5(8) yes . . .
C10 C9 C11 110.5(8) yes . . .
C10 C9 C12 109.1(9) yes . . .
C11 C9 C12 110.3(9) yes . . .
N4 C13 C14 109.8(8) yes . . .
N4 C13 C15 108.7(8) yes . . .
N4 C13 C16 108.2(8) yes . . .
C14 C13 C15 110.3(9) yes . . .
C14 C13 C16 109.4(8) yes . . .
C15 C13 C16 110.4(9) yes . . .
N5 C17 C18 113.6(10) yes . . .
N5 C17 C19 108.2(10) yes . . .
N5 C17 C20 109.9(10) yes . . .
C18 C17 C19 111.7(11) yes . . .
C18 C17 C20 106.4(11) yes . . .
C19 C17 C20 106.9(11) yes . . .
N6 C21 C22 107.1(8) yes . . .
N6 C21 C23 111.1(8) yes . . .
N6 C21 C24 108.4(8) yes . . .
C22 C21 C23 109.8(8) yes . . .
C22 C21 C24 109.2(8) yes . . .
C23 C21 C24 111.1(9) yes . . .
N7 C25 C26 108.1(8) yes . . .
N7 C25 C27 110.8(8) yes . . .
N7 C25 C28 110.1(8) yes . . .
C26 C25 C27 107.7(8) yes . . .
C26 C25 C28 111.3(8) yes . . .
C27 C25 C28 108.8(8) yes . . .
N8 C29 C30 112.0(8) yes . . .
N8 C29 C31 107.8(8) yes . . .
N8 C29 C32 109.6(8) yes . . .
C30 C29 C31 107.7(8) yes . . .
C30 C29 C32 109.9(9) yes . . .
C31 C29 C32 109.7(9) yes . . .
P2 N2 H2 112.638 no . . .
C5 N2 H2 112.625 no . . .
P4 N6 H6 112.789 no . . .
C21 N6 H6 112.775 no . . .
C1 C2 H2A 109.467 no . . .
C1 C2 H2B 109.476 no . . .
C1 C2 H2C 109.468 no . . .
H2A C2 H2B 109.477 no . . .
H2A C2 H2C 109.466 no . . .
H2B C2 H2C 109.472 no . . .
C1 C3 H3A 109.464 no . . .
C1 C3 H3B 109.473 no . . .
C1 C3 H3C 109.474 no . . .
H3A C3 H3B 109.489 no . . .
H3A C3 H3C 109.453 no . . .
H3B C3 H3C 109.473 no . . .
C1 C4 H4A 109.465 no . . .
C1 C4 H4B 109.469 no . . .
C1 C4 H4C 109.474 no . . .
H4A C4 H4B 109.484 no . . .
H4A C4 H4C 109.480 no . . .
H4B C4 H4C 109.456 no . . .
C5 C6 H6A 109.478 no . . .
C5 C6 H6B 109.463 no . . .
C5 C6 H6C 109.465 no . . .
H6A C6 H6B 109.467 no . . .
H6A C6 H6C 109.485 no . . .
H6B C6 H6C 109.469 no . . .
C5 C7 H7A 109.466 no . . .
C5 C7 H7B 109.476 no . . .
C5 C7 H7C 109.479 no . . .
H7A C7 H7B 109.466 no . . .
H7A C7 H7C 109.472 no . . .
H7B C7 H7C 109.469 no . . .
C5 C8 H8A 109.472 no . . .
C5 C8 H8B 109.476 no . . .
C5 C8 H8C 109.480 no . . .
H8A C8 H8B 109.469 no . . .
H8A C8 H8C 109.471 no . . .
H8B C8 H8C 109.459 no . . .
C9 C10 H10A 109.480 no . . .
C9 C10 H10B 109.477 no . . .
C9 C10 H10C 109.483 no . . .
H10A C10 H10B 109.468 no . . .
H10A C10 H10C 109.460 no . . .
H10B C10 H10C 109.460 no . . .
C9 C11 H11A 109.462 no . . .
C9 C11 H11B 109.475 no . . .
C9 C11 H11C 109.469 no . . .
H11A C11 H11B 109.464 no . . .
H11A C11 H11C 109.483 no . . .
H11B C11 H11C 109.475 no . . .
C9 C12 H12A 109.465 no . . .
C9 C12 H12B 109.479 no . . .
C9 C12 H12C 109.468 no . . .
H12A C12 H12B 109.468 no . . .
H12A C12 H12C 109.468 no . . .
H12B C12 H12C 109.479 no . . .
C13 C14 H14A 109.465 no . . .
C13 C14 H14B 109.466 no . . .
C13 C14 H14C 109.473 no . . .
H14A C14 H14B 109.457 no . . .
H14A C14 H14C 109.483 no . . .
H14B C14 H14C 109.482 no . . .
C13 C15 H15A 109.472 no . . .
C13 C15 H15B 109.458 no . . .
C13 C15 H15C 109.459 no . . .
H15A C15 H15B 109.480 no . . .
H15A C15 H15C 109.477 no . . .
H15B C15 H15C 109.481 no . . .
C13 C16 H16A 109.483 no . . .
C13 C16 H16B 109.483 no . . .
C13 C16 H16C 109.474 no . . .
H16A C16 H16B 109.465 no . . .
H16A C16 H16C 109.464 no . . .
H16B C16 H16C 109.458 no . . .
C17 C18 H18A 109.485 no . . .
C17 C18 H18B 109.473 no . . .
C17 C18 H18C 109.478 no . . .
H18A C18 H18B 109.459 no . . .
H18A C18 H18C 109.478 no . . .
H18B C18 H18C 109.454 no . . .
C17 C19 H19A 109.471 no . . .
C17 C19 H19B 109.472 no . . .
C17 C19 H19C 109.463 no . . .
H19A C19 H19B 109.475 no . . .
H19A C19 H19C 109.486 no . . .
H19B C19 H19C 109.460 no . . .
C17 C20 H20A 109.474 no . . .
C17 C20 H20B 109.462 no . . .
C17 C20 H20C 109.465 no . . .
H20A C20 H20B 109.471 no . . .
H20A C20 H20C 109.472 no . . .
H20B C20 H20C 109.484 no . . .
C21 C22 H22A 109.469 no . . .
C21 C22 H22B 109.477 no . . .
C21 C22 H22C 109.465 no . . .
H22A C22 H22B 109.467 no . . .
H22A C22 H22C 109.480 no . . .
H22B C22 H22C 109.470 no . . .
C21 C23 H23A 109.482 no . . .
C21 C23 H23B 109.472 no . . .
C21 C23 H23C 109.479 no . . .
H23A C23 H23B 109.467 no . . .
H23A C23 H23C 109.476 no . . .
H23B C23 H23C 109.452 no . . .
C21 C24 H24A 109.470 no . . .
C21 C24 H24B 109.466 no . . .
C21 C24 H24C 109.471 no . . .
H24A C24 H24B 109.465 no . . .
H24A C24 H24C 109.472 no . . .
H24B C24 H24C 109.482 no . . .
C25 C26 H26A 109.476 no . . .
C25 C26 H26B 109.473 no . . .
C25 C26 H26C 109.456 no . . .
H26A C26 H26B 109.476 no . . .
H26A C26 H26C 109.473 no . . .
H26B C26 H26C 109.473 no . . .
C25 C27 H27A 109.490 no . . .
C25 C27 H27B 109.464 no . . .
C25 C27 H27C 109.468 no . . .
H27A C27 H27B 109.476 no . . .
H27A C27 H27C 109.460 no . . .
H27B C27 H27C 109.469 no . . .
C25 C28 H28A 109.470 no . . .
C25 C28 H28B 109.470 no . . .
C25 C28 H28C 109.479 no . . .
H28A C28 H28B 109.473 no . . .
H28A C28 H28C 109.472 no . . .
H28B C28 H28C 109.463 no . . .
C29 C30 H30A 109.467 no . . .
C29 C30 H30B 109.458 no . . .
C29 C30 H30C 109.452 no . . .
H30A C30 H30B 109.490 no . . .
H30A C30 H30C 109.488 no . . .
H30B C30 H30C 109.473 no . . .
C29 C31 H31A 109.481 no . . .
C29 C31 H31B 109.465 no . . .
C29 C31 H31C 109.480 no . . .
H31A C31 H31B 109.457 no . . .
H31A C31 H31C 109.472 no . . .
H31B C31 H31C 109.473 no . . .
C29 C32 H32A 109.464 no . . .
C29 C32 H32B 109.463 no . . .
C29 C32 H32C 109.478 no . . .
H32A C32 H32B 109.465 no . . .
H32A C32 H32C 109.481 no . . .
H32B C32 H32C 109.477 no . . .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Se1 Hg1 Se2 P2 15.95(5) no . . . .
Se2 Hg1 Se1 P1 -16.11(5) no . . . .
Se1 Hg1 Se3 P3 109.82(4) no . . . .
Se3 Hg1 Se1 P1 103.21(5) no . . . .
Se1 Hg1 Se4 P4 -123.60(4) no . . . .
Se4 Hg1 Se1 P1 -126.82(4) no . . . .
Se2 Hg1 Se3 P3 -123.65(4) no . . . .
Se3 Hg1 Se2 P2 -119.72(4) no . . . .
Se2 Hg1 Se4 P4 118.58(3) no . . . .
Se4 Hg1 Se2 P2 123.92(4) no . . . .
Se3 Hg1 Se4 P4 14.68(4) no . . . .
Se4 Hg1 Se3 P3 -14.78(4) no . . . .
Hg1 Se1 P1 P2 9.17(11) no . . . .
Hg1 Se1 P1 N1 -169.55(14) no . . . .
Hg1 Se1 P1 N3 52.94(13) no . . . .
Hg1 Se1 P1 N4 -34.66(13) no . . . .
Hg1 Se2 P2 P1 -10.43(12) no . . . .
Hg1 Se2 P2 N2 171.28(11) no . . . .
Hg1 Se2 P2 N3 -58.75(13) no . . . .
Hg1 Se2 P2 N4 39.08(13) no . . . .
Hg1 Se3 P3 P4 8.44(10) no . . . .
Hg1 Se3 P3 N5 -170.95(14) no . . . .
Hg1 Se3 P3 N7 -35.31(13) no . . . .
Hg1 Se3 P3 N8 52.23(13) no . . . .
Hg1 Se4 P4 P3 -9.63(11) no . . . .
Hg1 Se4 P4 N6 171.68(10) no . . . .
Hg1 Se4 P4 N7 39.51(13) no . . . .
Hg1 Se4 P4 N8 -58.13(12) no . . . .
Se1 P1 P2 Se2 1.47(19) no . . . .
Se1 P1 P2 N2 179.21(16) no . . . .
Se1 P1 P2 N3 94.85(13) no . . . .
Se1 P1 P2 N4 -96.52(14) no . . . .
Se1 P1 N1 C1 -1.3(11) no . . . .
Se1 P1 N3 P2 -100.6(3) no . . . .
Se1 P1 N3 C9 61.6(7) no . . . .
Se1 P1 N4 P2 99.3(3) no . . . .
Se1 P1 N4 C13 -75.8(6) no . . . .
P2 P1 N1 C1 -179.7(6) no . . . .
N1 P1 P2 Se2 -180.0(5) no . . . .
N1 P1 P2 N2 -2.3(6) no . . . .
N1 P1 P2 N3 -86.6(5) no . . . .
N1 P1 P2 N4 82.0(5) no . . . .
P2 P1 N3 P2 0.00(8) no . . . .
P2 P1 N3 C9 162.1(9) no . . . .
N3 P1 P2 Se2 -93.4(4) no . . . .
N3 P1 P2 N2 84.4(4) no . . . .
N3 P1 P2 N3 -0.0(4) no . . . .
N3 P1 P2 N4 168.6(4) no . . . .
P2 P1 N4 P2 -0.00(8) no . . . .
P2 P1 N4 C13 -175.2(9) no . . . .
N4 P1 P2 Se2 98.0(4) no . . . .
N4 P1 P2 N2 -84.3(4) no . . . .
N4 P1 P2 N3 -168.6(4) no . . . .
N4 P1 P2 N4 0.0(4) no . . . .
N1 P1 N3 P2 121.1(5) no . . . .
N1 P1 N3 C9 -76.7(8) no . . . .
N3 P1 N1 C1 132.7(8) no . . . .
N1 P1 N4 P2 -123.8(5) no . . . .
N1 P1 N4 C13 61.1(8) no . . . .
N4 P1 N1 C1 -134.0(8) no . . . .
N3 P1 N4 P2 -7.5(4) no . . . .
N3 P1 N4 C13 177.3(7) no . . . .
N4 P1 N3 P2 7.5(4) no . . . .
N4 P1 N3 C9 169.7(7) no . . . .
Se2 P2 N2 C5 -179.4(6) no . . . .
Se2 P2 N3 P1 111.1(3) no . . . .
Se2 P2 N3 C9 -51.2(7) no . . . .
Se2 P2 N4 P1 -108.3(3) no . . . .
Se2 P2 N4 C13 66.5(7) no . . . .
P1 P2 N2 C5 2.6(10) no . . . .
P1 P2 N3 P1 0.00(8) no . . . .
P1 P2 N3 C9 -162.4(9) no . . . .
P1 P2 N4 P1 0.00(8) no . . . .
P1 P2 N4 C13 174.8(10) no . . . .
N2 P2 N3 P1 -125.2(4) no . . . .
N2 P2 N3 C9 72.4(7) no . . . .
N3 P2 N2 C5 51.6(9) no . . . .
N2 P2 N4 P1 125.2(4) no . . . .
N2 P2 N4 C13 -60.0(8) no . . . .
N4 P2 N2 C5 -46.4(9) no . . . .
N3 P2 N4 P1 7.7(4) no . . . .
N3 P2 N4 C13 -177.5(7) no . . . .
N4 P2 N3 P1 -7.7(4) no . . . .
N4 P2 N3 C9 -170.1(7) no . . . .
Se3 P3 P4 Se4 1.37(18) no . . . .
Se3 P3 P4 N6 179.66(15) no . . . .
Se3 P3 P4 N7 -96.42(14) no . . . .
Se3 P3 P4 N8 95.56(14) no . . . .
Se3 P3 N5 C17 1.1(10) no . . . .
Se3 P3 N7 P4 99.6(3) no . . . .
Se3 P3 N7 C25 -73.7(6) no . . . .
Se3 P3 N8 P4 -100.3(3) no . . . .
Se3 P3 N8 C29 62.9(7) no . . . .
P4 P3 N5 C17 -178.2(6) no . . . .
N5 P3 P4 Se4 -179.3(4) no . . . .
N5 P3 P4 N6 -1.0(5) no . . . .
N5 P3 P4 N7 82.9(4) no . . . .
N5 P3 P4 N8 -85.1(5) no . . . .
P4 P3 N7 P4 -0.00(8) no . . . .
P4 P3 N7 C25 -173.3(9) no . . . .
N7 P3 P4 Se4 97.8(4) no . . . .
N7 P3 P4 N6 -83.9(4) no . . . .
N7 P3 P4 N7 0.0(4) no . . . .
N7 P3 P4 N8 -168.0(4) no . . . .
P4 P3 N8 P4 -0.00(8) no . . . .
P4 P3 N8 C29 163.2(9) no . . . .
N8 P3 P4 Se4 -94.2(4) no . . . .
N8 P3 P4 N6 84.1(4) no . . . .
N8 P3 P4 N7 168.0(4) no . . . .
N8 P3 P4 N8 0.0(4) no . . . .
N5 P3 N7 P4 -123.2(4) no . . . .
N5 P3 N7 C25 63.4(7) no . . . .
N7 P3 N5 C17 -132.3(8) no . . . .
N5 P3 N8 P4 122.0(5) no . . . .
N5 P3 N8 C29 -74.8(8) no . . . .
N8 P3 N5 C17 134.9(8) no . . . .
N7 P3 N8 P4 7.9(4) no . . . .
N7 P3 N8 C29 171.1(7) no . . . .
N8 P3 N7 P4 -7.9(4) no . . . .
N8 P3 N7 C25 178.8(7) no . . . .
Se4 P4 N6 C21 179.2(6) no . . . .
Se4 P4 N7 P3 -108.0(3) no . . . .
Se4 P4 N7 C25 64.8(7) no . . . .
Se4 P4 N8 P3 110.4(3) no . . . .
Se4 P4 N8 C29 -52.3(7) no . . . .
P3 P4 N6 C21 0.7(10) no . . . .
P3 P4 N7 P3 0.00(9) no . . . .
P3 P4 N7 C25 172.8(9) no . . . .
P3 P4 N8 P3 0.00(9) no . . . .
P3 P4 N8 C29 -162.7(9) no . . . .
N6 P4 N7 P3 125.0(4) no . . . .
N6 P4 N7 C25 -62.1(8) no . . . .
N7 P4 N6 C21 -47.8(9) no . . . .
N6 P4 N8 P3 -125.0(4) no . . . .
N6 P4 N8 C29 72.3(8) no . . . .
N8 P4 N6 C21 49.5(8) no . . . .
N7 P4 N8 P3 -8.1(4) no . . . .
N7 P4 N8 C29 -170.7(7) no . . . .
N8 P4 N7 P3 8.1(4) no . . . .
N8 P4 N7 C25 -179.1(7) no . . . .
P1 N1 C1 C2 63.0(13) no . . . .
P1 N1 C1 C3 -178.2(8) no . . . .
P1 N1 C1 C4 -58.8(14) no . . . .
P2 N2 C5 C6 110.9(8) no . . . .
P2 N2 C5 C7 -11.6(12) no . . . .
P2 N2 C5 C8 -133.1(7) no . . . .
P1 N3 C9 C10 -79.2(10) no . . . .
P1 N3 C9 C11 158.6(6) no . . . .
P1 N3 C9 C12 40.2(11) no . . . .
P2 N3 C9 C10 77.3(9) no . . . .
P2 N3 C9 C11 -44.8(10) no . . . .
P2 N3 C9 C12 -163.2(6) no . . . .
P1 N4 C13 C14 42.0(11) no . . . .
P1 N4 C13 C15 162.8(6) no . . . .
P1 N4 C13 C16 -77.3(9) no . . . .
P2 N4 C13 C14 -131.3(7) no . . . .
P2 N4 C13 C15 -10.5(12) no . . . .
P2 N4 C13 C16 109.4(8) no . . . .
P3 N5 C17 C18 -54.5(14) no . . . .
P3 N5 C17 C19 -179.1(7) no . . . .
P3 N5 C17 C20 64.5(13) no . . . .
P4 N6 C21 C22 111.2(8) no . . . .
P4 N6 C21 C23 -8.7(12) no . . . .
P4 N6 C21 C24 -131.0(7) no . . . .
P3 N7 C25 C26 -77.1(9) no . . . .
P3 N7 C25 C27 40.7(10) no . . . .
P3 N7 C25 C28 161.1(5) no . . . .
P4 N7 C25 C26 112.1(8) no . . . .
P4 N7 C25 C27 -130.1(7) no . . . .
P4 N7 C25 C28 -9.7(12) no . . . .
P3 N8 C29 C30 -83.8(9) no . . . .
P3 N8 C29 C31 157.8(6) no . . . .
P3 N8 C29 C32 38.5(11) no . . . .
P4 N8 C29 C30 73.6(10) no . . . .
P4 N8 C29 C31 -44.7(11) no . . . .
P4 N8 C29 C32 -164.1(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Hg1 N4 3.538(8) no . .
Hg1 N7 3.555(7) no . .
Se1 C14 3.550(11) no . .
Se2 C30 3.554(12) no . .
Se3 C27 3.524(10) no . .
P1 C2 3.371(15) no . .
P1 C4 3.375(14) no . .
P1 C12 3.205(13) no . .
P1 C14 3.254(11) no . .
P1 C16 3.523(11) no . .
P2 C7 3.201(10) no . .
P2 C10 3.571(11) no . .
P2 C11 3.233(11) no . .
P2 C15 3.165(11) no . .
P3 C18 3.378(16) no . .
P3 C20 3.405(14) no . .
P3 C26 3.508(10) no . .
P3 C27 3.267(11) no . .
P3 C32 3.210(12) no . .
P4 C23 3.198(11) no . .
P4 C28 3.181(11) no . .
P4 C30 3.554(10) no . .
P4 C31 3.236(12) no . .
N1 C12 3.417(16) no . .
N1 C13 3.539(14) no . .
N1 C16 3.523(14) no . .
N2 C11 3.388(13) no . .
N2 C15 3.576(13) no . .
N3 C7 3.312(12) no . .
N4 C5 3.597(12) no . .
N4 C7 3.427(12) no . .
N5 C25 3.566(13) no . .
N5 C26 3.538(13) no . .
N5 C32 3.405(14) no . .
N6 C31 3.396(14) no . .
N7 C21 3.587(12) no . .
N7 C23 3.409(13) no . .
N8 C21 3.599(12) no . .
N8 C23 3.289(13) no . .
C19 C26 3.385(17) no . 5_666
C26 C19 3.385(17) no . 5_666
Hg1 H10A 3.3016 no . .
Hg1 H10B 3.4704 no . .
Hg1 H14A 3.1471 no . .
Hg1 H27B 3.0869 no . .
Hg1 H30A 3.4105 no . .
Hg1 H30B 3.3643 no . .
Se1 H2C 3.1007 no . .
Se1 H4B 3.0058 no . .
Se1 H10A 2.8841 no . .
Se1 H12A 3.5054 no . .
Se1 H14A 3.2268 no . .
Se1 H14B 3.1097 no . .
Se1 H27B 3.3763 no . .
Se2 H2 2.7959 no . .
Se2 H10B 3.0306 no . .
Se2 H11B 3.4124 no . .
Se2 H15B 3.2170 no . .
Se2 H30A 3.0620 no . .
Se2 H30B 3.2116 no . .
Se3 H14A 3.2341 no . .
Se3 H15B 3.4085 no . .
Se3 H18A 2.9134 no . .
Se3 H20B 3.1575 no . .
Se3 H27B 3.0969 no . .
Se3 H27C 3.1958 no . .
Se3 H30A 3.0185 no . .
Se3 H32B 3.4903 no . .
Se4 H6 2.8297 no . .
Se4 H10A 3.2444 no . .
Se4 H10B 3.3771 no . .
Se4 H28A 3.1176 no . .
Se4 H30B 2.9275 no . .
Se4 H31A 3.4541 no . .
P1 H2B 3.4191 no . .
P1 H2C 3.2384 no . .
P1 H4B 3.1232 no . .
P1 H4C 3.5690 no . .
P1 H7B 3.2696 no . .
P1 H7C 3.5313 no . .
P1 H10A 3.3115 no . .
P1 H12A 2.9117 no . .
P1 H12C 3.2308 no . .
P1 H14A 3.4251 no . .
P1 H14B 2.8791 no . .
P1 H16A 3.2578 no . .
P2 H7B 3.0346 no . .
P2 H7C 3.1146 no . .
P2 H10B 3.3590 no . .
P2 H11B 2.9047 no . .
P2 H11C 3.3548 no . .
P2 H15A 2.8781 no . .
P2 H15B 3.1687 no . .
P3 H18A 3.1020 no . .
P3 H20A 3.5165 no . .
P3 H20B 3.2387 no . .
P3 H23A 3.5812 no . .
P3 H23C 3.1869 no . .
P3 H26C 3.1713 no . .
P3 H27B 3.3462 no . .
P3 H27C 2.9758 no . .
P3 H30A 3.4211 no . .
P3 H32A 3.3324 no . .
P3 H32B 2.8570 no . .
P4 H22C 3.5678 no . .
P4 H23A 3.1843 no . .
P4 H23C 2.9696 no . .
P4 H28A 3.0959 no . .
P4 H28C 2.9905 no . .
P4 H30B 3.2509 no . .
P4 H31A 2.8708 no . .
P4 H31B 3.4096 no . .
N1 H2A 3.2880 no . .
N1 H2B 2.5638 no . .
N1 H2C 2.7328 no . .
N1 H3A 2.5935 no . .
N1 H3B 3.2534 no . .
N1 H3C 2.5639 no . .
N1 H4A 3.3152 no . .
N1 H4B 2.6664 no . .
N1 H4C 2.6842 no . .
N1 H7B 3.0745 no . .
N1 H7C 3.4389 no . .
N1 H12A 3.0740 no . .
N1 H12C 3.0940 no . .
N1 H14B 3.2457 no . .
N1 H16A 2.9068 no . .
N2 H6A 2.5980 no . .
N2 H6B 2.6970 no . .
N2 H6C 3.3088 no . .
N2 H7A 3.3341 no . .
N2 H7B 2.6945 no . .
N2 H7C 2.6717 no . .
N2 H8A 2.6116 no . .
N2 H8B 3.2987 no . .
N2 H8C 2.6316 no . .
N2 H11B 2.9273 no . .
N2 H11C 3.1858 no . .
N2 H15A 2.8635 no . .
N2 H16B 3.5679 no . .
N3 H2 3.5027 no . .
N3 H7B 3.1925 no . .
N3 H7C 2.7869 no . .
N3 H10A 2.6544 no . .
N3 H10B 2.7605 no . .
N3 H10C 3.3406 no . .
N3 H11A 3.3161 no . .
N3 H11B 2.6533 no . .
N3 H11C 2.6473 no . .
N3 H12A 2.6414 no . .
N3 H12B 3.2842 no . .
N3 H12C 2.5713 no . .
N4 H2 3.5245 no . .
N4 H7B 2.7885 no . .
N4 H7C 3.5245 no . .
N4 H14A 2.6893 no . .
N4 H14B 2.6314 no . .
N4 H14C 3.3147 no . .
N4 H15A 2.5913 no . .
N4 H15B 2.6906 no . .
N4 H15C 3.3011 no . .
N4 H16A 2.6895 no . .
N4 H16B 2.6014 no . .
N4 H16C 3.3073 no . .
N5 H18A 2.6510 no . .
N5 H18B 2.7322 no . .
N5 H18C 3.3028 no . .
N5 H19A 2.5874 no . .
N5 H19B 2.5701 no . .
N5 H19C 3.2351 no . .
N5 H20A 2.6329 no . .
N5 H20B 2.7363 no . .
N5 H20C 3.3104 no . .
N5 H23A 3.4614 no . .
N5 H23C 3.0119 no . .
N5 H26C 2.8456 no . .
N5 H27C 3.3358 no . .
N5 H32A 3.1814 no . .
N5 H32B 2.9830 no . .
N6 H22A 3.2777 no . .
N6 H22B 2.6512 no . .
N6 H22C 2.5708 no . .
N6 H23A 2.7247 no . .
N6 H23B 3.3276 no . .
N6 H23C 2.6564 no . .
N6 H24A 2.6133 no . .
N6 H24B 2.6038 no . .
N6 H24C 3.2735 no . .
N6 H28C 2.9786 no . .
N6 H31A 2.8852 no . .
N6 H31B 3.2520 no . .
N7 H6 3.5211 no . .
N7 H22C 3.5708 no . .
N7 H23A 3.5809 no . .
N7 H23C 2.7180 no . .
N7 H26A 2.6542 no . .
N7 H26B 3.2998 no . .
N7 H26C 2.6156 no . .
N7 H27A 3.3373 no . .
N7 H27B 2.6737 no . .
N7 H27C 2.7139 no . .
N7 H28A 2.6569 no . .
N7 H28B 3.3106 no . .
N7 H28C 2.6571 no . .
N8 H6 3.5150 no . .
N8 H23A 2.8345 no . .
N8 H23C 3.1006 no . .
N8 H30A 2.7438 no . .
N8 H30B 2.6851 no . .
N8 H30C 3.3429 no . .
N8 H31A 2.6029 no . .
N8 H31B 2.6606 no . .
N8 H31C 3.2921 no . .
N8 H32A 2.6450 no . .
N8 H32B 2.6159 no . .
N8 H32C 3.2857 no . .
C1 H12A 3.5797 no . .
C2 H3A 2.6127 no . .
C2 H3B 2.6531 no . .
C2 H3C 3.2961 no . .
C2 H4A 2.6284 no . .
C2 H4B 2.6769 no . .
C2 H4C 3.3111 no . .
C2 H14B 3.0929 no . .
C2 H16A 3.4498 no . .
C3 H2A 2.5714 no . .
C3 H2B 2.7049 no . .
C3 H2C 3.2891 no . .
C3 H4A 2.6617 no . .
C3 H4B 3.2962 no . .
C3 H4C 2.6168 no . .
C4 H2A 2.7179 no . .
C4 H2B 3.3082 no . .
C4 H2C 2.5879 no . .
C4 H3A 3.3000 no . .
C4 H3B 2.6134 no . .
C4 H3C 2.6557 no . .
C4 H12A 2.9486 no . .
C5 H11C 3.3691 no . .
C5 H15A 3.5302 no . .
C5 H16B 3.3668 no . .
C6 H2 2.7541 no . .
C6 H7A 2.7216 no . .
C6 H7B 2.7095 no . .
C6 H7C 3.3618 no . .
C6 H8A 2.6458 no . .
C6 H8B 2.6822 no . .
C6 H8C 3.3333 no . .
C6 H15A 3.1499 no . .
C6 H16B 3.0738 no . .
C7 H2 3.3526 no . .
C7 H6A 3.3610 no . .
C7 H6B 2.6800 no . .
C7 H6C 2.7505 no . .
C7 H8A 3.3809 no . .
C7 H8B 2.7448 no . .
C7 H8C 2.7342 no . .
C7 H11C 3.2161 no . .
C7 H16B 3.0306 no . .
C8 H2 2.5606 no . .
C8 H6A 2.6703 no . .
C8 H6B 3.3373 no . .
C8 H6C 2.6478 no . .
C8 H7A 2.7376 no . .
C8 H7B 3.3843 no . .
C8 H7C 2.7335 no . .
C8 H11B 3.5927 no . .
C8 H11C 3.2089 no . .
C9 H7C 3.3694 no . .
C10 H11A 2.6779 no . .
C10 H11B 2.7217 no . .
C10 H11C 3.3471 no . .
C10 H12A 2.6351 no . .
C10 H12B 2.6790 no . .
C10 H12C 3.3180 no . .
C11 H7C 3.1566 no . .
C11 H8C 3.0536 no . .
C11 H10A 3.3514 no . .
C11 H10B 2.6432 no . .
C11 H10C 2.7433 no . .
C11 H12A 3.3613 no . .
C11 H12B 2.6899 no . .
C11 H12C 2.7110 no . .
C12 H4C 3.0933 no . .
C12 H7C 3.5956 no . .
C12 H10A 2.6944 no . .
C12 H10B 3.3197 no . .
C12 H10C 2.6142 no . .
C12 H11A 2.7320 no . .
C12 H11B 3.3571 no . .
C12 H11C 2.6781 no . .
C13 H6B 3.5481 no . .
C13 H7B 3.3946 no . .
C14 H2B 3.4668 no . .
C14 H15A 3.3307 no . .
C14 H15B 2.6333 no . .
C14 H15C 2.7240 no . .
C14 H16A 2.6299 no . .
C14 H16B 3.3318 no . .
C14 H16C 2.7226 no . .
C15 H6B 3.3193 no . .
C15 H14A 2.6475 no . .
C15 H14B 3.3322 no . .
C15 H14C 2.7084 no . .
C15 H16A 3.3455 no . .
C15 H16B 2.7296 no . .
C15 H16C 2.6611 no . .
C16 H2B 3.5419 no . .
C16 H6B 3.0948 no . .
C16 H7B 2.8847 no . .
C16 H14A 3.3373 no . .
C16 H14B 2.6898 no . .
C16 H14C 2.6520 no . .
C16 H15A 2.7295 no . .
C16 H15B 3.3483 no . .
C16 H15C 2.6533 no . .
C17 H26C 3.5275 no . .
C17 H32B 3.5019 no . .
C18 H19A 2.7147 no . .
C18 H19B 3.3271 no . .
C18 H19C 2.6474 no . .
C18 H20A 3.3259 no . .
C18 H20B 2.6252 no . .
C18 H20C 2.6856 no . .
C18 H32B 2.9924 no . .
C19 H18A 3.3245 no . .
C19 H18B 2.6620 no . .
C19 H18C 2.7076 no . .
C19 H20A 2.6890 no . .
C19 H20B 3.3166 no . .
C19 H20C 2.6207 no . .
C20 H18A 2.6947 no . .
C20 H18B 3.3370 no . .
C20 H18C 2.5842 no . .
C20 H19A 3.3343 no . .
C20 H19B 2.6285 no . .
C20 H19C 2.6372 no . .
C20 H26C 3.3301 no . .
C20 H27C 3.0615 no . .
C21 H26A 3.4750 no . .
C21 H31B 3.3765 no . .
C22 H6 2.7124 no . .
C22 H23A 3.3512 no . .
C22 H23B 2.6700 no . .
C22 H23C 2.7152 no . .
C22 H24A 3.3193 no . .
C22 H24B 2.6272 no . .
C22 H24C 2.6732 no . .
C22 H26A 3.0912 no . .
C22 H28C 3.1830 no . .
C23 H6 3.3569 no . .
C23 H22A 2.6471 no . .
C23 H22B 3.3504 no . .
C23 H22C 2.7371 no . .
C23 H24A 2.7009 no . .
C23 H24B 3.3451 no . .
C23 H24C 2.6753 no . .
C23 H26A 3.1600 no . .
C23 H31B 3.2146 no . .
C24 H6 2.5737 no . .
C24 H22A 2.7191 no . .
C24 H22B 2.5993 no . .
C24 H22C 3.3100 no . .
C24 H23A 2.6682 no . .
C24 H23B 2.7258 no . .
C24 H23C 3.3376 no . .
C24 H31A 3.5155 no . .
C24 H31B 3.2101 no . .
C25 H22C 3.4859 no . .
C25 H23C 3.3747 no . .
C26 H20A 3.4552 no . .
C26 H22C 3.1406 no . .
C26 H23C 2.9235 no . .
C26 H27A 2.6910 no . .
C26 H27B 3.3263 no . .
C26 H27C 2.6175 no . .
C26 H28A 3.3494 no . .
C26 H28B 2.6985 no . .
C26 H28C 2.6961 no . .
C27 H20A 3.5473 no . .
C27 H26A 3.3291 no . .
C27 H26B 2.6340 no . .
C27 H26C 2.6685 no . .
C27 H28A 2.6693 no . .
C27 H28B 2.6445 no . .
C27 H28C 3.3299 no . .
C28 H22C 3.2452 no . .
C28 H26A 2.6910 no . .
C28 H26B 2.7126 no . .
C28 H26C 3.3455 no . .
C28 H27A 2.6347 no . .
C28 H27B 2.6940 no . .
C28 H27C 3.3235 no . .
C29 H23A 3.3730 no . .
C30 H31A 2.7032 no . .
C30 H31B 3.3410 no . .
C30 H31C 2.6270 no . .
C30 H32A 3.3388 no . .
C30 H32B 2.7147 no . .
C30 H32C 2.6310 no . .
C31 H23A 3.1415 no . .
C31 H24A 3.0105 no . .
C31 H30A 3.3410 no . .
C31 H30B 2.6850 no . .
C31 H30C 2.6458 no . .
C31 H32A 2.6367 no . .
C31 H32B 3.3328 no . .
C31 H32C 2.6935 no . .
C32 H18B 3.2288 no . .
C32 H30A 2.6682 no . .
C32 H30B 3.3316 no . .
C32 H30C 2.6972 no . .
C32 H31A 3.3248 no . .
C32 H31B 2.6416 no . .
C32 H31C 2.7082 no . .
H2A H3A 2.7906 no . .
H2A H3B 2.4038 no . .
H2A H3C 3.4921 no . .
H2A H4A 2.5169 no . .
H2A H4B 3.0691 no . .
H2A H4C 3.5821 no . .
H2B H3A 2.5038 no . .
H2B H3B 3.0500 no . .
H2B H3C 3.5726 no . .
H2B H4A 3.5540 no . .
H2B H4B 3.5272 no . .
H2B H14B 2.5779 no . .
H2B H16A 2.6402 no . .
H2C H3A 3.5378 no . .
H2C H3B 3.5025 no . .
H2C H4A 2.8033 no . .
H2C H4B 2.4295 no . .
H2C H4C 3.5081 no . .
H2C H14B 2.8068 no . .
H2 H6A 2.5293 no . .
H2 H6B 3.1268 no . .
H2 H7C 3.5317 no . .
H2 H8A 2.3533 no . .
H2 H8B 3.4811 no . .
H2 H8C 2.7919 no . .
H2 H11B 3.0240 no . .
H2 H15A 3.0780 no . .
H3A H4A 3.5413 no . .
H3A H4C 3.5279 no . .
H3A H16A 3.2609 no . .
H3B H4A 2.4503 no . .
H3B H4B 3.5228 no . .
H3B H4C 2.8581 no . .
H3C H4A 2.9882 no . .
H3C H4B 3.5322 no . .
H3C H4C 2.4473 no . .
H3C H12C 3.5940 no . .
H4B H12A 2.6970 no . .
H4C H12A 2.4416 no . .
H4C H12B 3.5988 no . .
H4C H12C 2.9053 no . .
H6A H7B 3.5810 no . .
H6A H8A 2.4608 no . .
H6A H8B 2.9840 no . .
H6A H8C 3.5550 no . .
H6A H15A 3.1316 no . .
H6B H7A 2.9602 no . .
H6B H7B 2.4991 no . .
H6B H7C 3.5749 no . .
H6B H8A 3.5541 no . .
H6B H8B 3.5712 no . .
H6B H15A 2.5277 no . .
H6B H16B 2.2126 no . .
H6B H16C 3.4416 no . .
H6C H7A 2.5881 no . .
H6C H7B 3.0476 no . .
H6C H8A 2.8972 no . .
H6C H8B 2.4756 no . .
H6C H8C 3.5551 no . .
H6C H16B 3.5418 no . .
H6 H22B 2.5698 no . .
H6 H22C 2.9552 no . .
H6 H23A 3.5871 no . .
H6 H23C 3.5955 no . .
H6 H24A 2.8110 no . .
H6 H24B 2.3775 no . .
H6 H24C 3.4907 no . .
H6 H28C 3.1711 no . .
H6 H31A 3.0326 no . .
H7A H8B 2.5762 no . .
H7A H8C 3.0210 no . .
H7A H16B 3.4506 no . .
H7B H16A 2.9530 no . .
H7B H16B 2.1697 no . .
H7C H8B 3.0309 no . .
H7C H8C 2.5604 no . .
H7C H11B 3.4764 no . .
H7C H11C 2.3874 no . .
H7C H12C 2.9205 no . .
H8C H11B 2.8788 no . .
H8C H11C 2.3796 no . .
H10A H11A 3.5971 no . .
H10A H11B 3.5819 no . .
H10A H12A 2.4894 no . .
H10A H12B 3.0306 no . .
H10A H12C 3.5673 no . .
H10B H11A 2.8738 no . .
H10B H11B 2.4922 no . .
H10B H11C 3.5550 no . .
H10B H12A 3.5535 no . .
H10B H12B 3.5481 no . .
H10C H11A 2.5522 no . .
H10C H11B 3.0880 no . .
H10C H12A 2.8466 no . .
H10C H12B 2.4506 no . .
H10C H12C 3.5282 no . .
H11A H12B 2.5419 no . .
H11A H12C 3.0432 no . .
H11B H12B 3.5954 no . .
H11B H12C 3.5849 no . .
H11C H12A 3.5828 no . .
H11C H12B 2.9311 no . .
H11C H12C 2.5065 no . .
H14A H15A 3.5232 no . .
H14A H15B 2.4166 no . .
H14A H15C 2.9878 no . .
H14A H16A 3.5449 no . .
H14A H16C 3.5965 no . .
H14A H27B 3.4288 no . .
H14B H15B 3.5218 no . .
H14B H16A 2.4619 no . .
H14B H16B 3.5524 no . .
H14B H16C 3.0530 no . .
H14C H15B 2.9431 no . .
H14C H15C 2.5798 no . .
H14C H16A 2.8589 no . .
H14C H16B 3.5690 no . .
H14C H16C 2.5208 no . .
H15A H16B 2.5924 no . .
H15A H16C 2.9849 no . .
H15B H16C 3.5430 no . .
H15C H16A 3.5361 no . .
H15C H16B 2.9742 no . .
H15C H16C 2.4366 no . .
H18A H19A 3.5809 no . .
H18A H19C 3.5545 no . .
H18A H20A 3.5631 no . .
H18A H20B 2.4770 no . .
H18A H20C 3.0433 no . .
H18A H32B 2.7866 no . .
H18B H19A 2.5231 no . .
H18B H19B 3.5726 no . .
H18B H19C 2.8892 no . .
H18B H20B 3.5577 no . .
H18B H20C 3.5545 no . .
H18B H32A 3.1389 no . .
H18B H32B 2.4901 no . .
H18C H19A 3.0590 no . .
H18C H19B 3.5728 no . .
H18C H19C 2.4998 no . .
H18C H20A 3.5063 no . .
H18C H20B 2.7949 no . .
H18C H20C 2.4240 no . .
H19A H20A 3.5842 no . .
H19A H20C 3.5357 no . .
H19B H20A 2.4763 no . .
H19B H20B 3.5396 no . .
H19B H20C 2.8626 no . .
H19B H26C 3.2397 no . .
H19C H20A 2.9768 no . .
H19C H20B 3.5131 no . .
H19C H20C 2.4122 no . .
H20A H26C 2.5608 no . .
H20A H27C 2.6482 no . .
H20B H27C 2.6644 no . .
H22A H23A 3.5404 no . .
H22A H23B 2.4383 no . .
H22A H23C 2.9428 no . .
H22A H24B 2.9948 no . .
H22A H24C 2.5581 no . .
H22A H26A 3.3989 no . .
H22B H23B 3.5453 no . .
H22B H24A 3.5000 no . .
H22B H24B 2.3798 no . .
H22B H24C 2.8836 no . .
H22B H28C 3.3384 no . .
H22C H23B 3.0094 no . .
H22C H23C 2.5835 no . .
H22C H24B 3.4923 no . .
H22C H24C 3.5857 no . .
H22C H26A 2.2540 no . .
H22C H28C 2.3997 no . .
H23A H24A 2.5005 no . .
H23A H24B 3.5738 no . .
H23A H24C 2.9185 no . .
H23A H31A 3.4226 no . .
H23A H31B 2.3849 no . .
H23A H32A 2.9695 no . .
H23B H24A 3.0436 no . .
H23B H24C 2.5349 no . .
H23B H26A 3.5028 no . .
H23C H24A 3.5700 no . .
H23C H24C 3.5796 no . .
H23C H26A 2.3308 no . .
H23C H26C 2.8662 no . .
H24A H31A 2.7932 no . .
H24A H31B 2.3731 no . .
H24A H31C 3.5940 no . .
H26A H27A 3.5724 no . .
H26A H27C 3.5324 no . .
H26A H28A 3.5840 no . .
H26A H28B 2.9746 no . .
H26A H28C 2.5119 no . .
H26B H27A 2.4799 no . .
H26B H27B 3.5513 no . .
H26B H27C 2.8511 no . .
H26B H28B 2.5376 no . .
H26B H28C 3.0034 no . .
H26C H27A 3.0101 no . .
H26C H27B 3.5428 no . .
H26C H27C 2.4381 no . .
H26C H28B 3.5917 no . .
H26C H28C 3.5793 no . .
H27A H28A 2.9174 no . .
H27A H28B 2.4260 no . .
H27A H28C 3.5337 no . .
H27B H28A 2.5165 no . .
H27B H28B 2.9695 no . .
H27B H28C 3.5901 no . .
H27C H28A 3.5738 no . .
H27C H28B 3.5261 no . .
H30A H31C 3.5246 no . .
H30A H32A 3.5850 no . .
H30A H32B 2.5265 no . .
H30A H32C 2.8784 no . .
H30B H31A 2.5325 no . .
H30B H31B 3.5955 no . .
H30B H31C 2.9156 no . .
H30B H32B 3.5866 no . .
H30B H32C 3.5384 no . .
H30C H31A 2.9698 no . .
H30C H31B 3.5298 no . .
H30C H31C 2.4089 no . .
H30C H32A 3.5668 no . .
H30C H32B 3.0460 no . .
H30C H32C 2.4679 no . .
H31A H32A 3.5177 no . .
H31A H32C 3.5931 no . .
H31B H32A 2.4192 no . .
H31B H32B 3.5320 no . .
H31B H32C 2.9476 no . .
H31C H32A 2.9634 no . .
H31C H32C 2.5521 no . .
Se1 H8A 3.3041 no . 2_555
Se2 H6 2.8427 no . 4_555
Se2 H24B 3.5298 no . 4_555
Se3 H24B 3.1970 no . 4_555
Se4 H2 2.7545 no . 2_555
Se4 H8A 3.3613 no . 2_555
C2 H6B 3.5124 no . 6_565
C2 H15A 3.5149 no . 6_565
C2 H15C 3.2156 no . 6_565
C4 H22C 3.5968 no . 5_665
C4 H26A 3.5699 no . 5_665
C4 H26B 3.4296 no . 5_665
C5 H27A 3.3427 no . 8_645
C6 H2C 3.3174 no . 8_645
C6 H27A 3.1763 no . 8_645
C6 H28A 3.5669 no . 4_555
C6 H28C 3.5880 no . 4_555
C7 H27A 3.2576 no . 8_645
C8 H10A 3.2895 no . 4_555
C8 H27A 3.1835 no . 8_645
C10 H8C 3.4224 no . 2_555
C10 H11B 3.4148 no . 2_555
C11 H10C 3.0335 no . 4_555
C15 H2A 3.2186 no . 8_645
C15 H22B 2.9291 no . 4_555
C19 H4A 3.5076 no . 1_556
C19 H23B 3.4845 no . 5_666
C19 H23C 3.4218 no . 5_666
C19 H26A 2.8396 no . 5_666
C19 H26B 3.5073 no . 5_666
C19 H26C 3.2862 no . 5_666
C20 H23B 3.4707 no . 5_666
C22 H2A 3.3200 no . 5_665
C22 H4A 3.4298 no . 5_665
C22 H19C 3.3061 no . 5_666
C23 H19B 3.3171 no . 5_666
C23 H19C 3.5668 no . 5_666
C24 H30A 3.1634 no . 2_555
C26 H4A 3.3341 no . 5_665
C26 H19A 3.1277 no . 5_666
C26 H19B 3.1149 no . 5_666
C26 H19C 3.3491 no . 5_666
C27 H6C 2.9560 no . 6_565
C27 H7A 3.1981 no . 6_565
C27 H8B 3.3062 no . 6_565
C28 H6A 2.8839 no . 2_555
C30 H24A 3.3545 no . 4_555
C30 H31A 3.2191 no . 4_555
C31 H30C 2.8913 no . 2_555
H2A C15 3.2186 no . 6_565
H2A C22 3.3200 no . 5_665
H2A H15A 2.9790 no . 6_565
H2A H15C 2.5851 no . 6_565
H2A H22A 3.4690 no . 5_665
H2A H22B 2.8947 no . 5_665
H2A H22C 3.0738 no . 5_665
H2B H15C 3.1174 no . 6_565
H2B H16C 3.1564 no . 6_565
H2C C6 3.3174 no . 6_565
H2C H6A 3.1824 no . 6_565
H2C H6B 2.7529 no . 6_565
H2C H6C 3.5211 no . 6_565
H2C H15A 3.3504 no . 6_565
H2C H15C 3.4892 no . 6_565
H2 Se4 2.7545 no . 4_555
H2 H6 3.0388 no . 4_555
H2 H28A 3.5028 no . 4_555
H3B H18C 3.2201 no . 1_554
H3B H19C 3.4813 no . 1_554
H3B H22A 3.5478 no . 5_665
H3C H18C 3.4618 no . 1_554
H4A C19 3.5076 no . 1_554
H4A C22 3.4298 no . 5_665
H4A C26 3.3341 no . 5_665
H4A H19A 3.2984 no . 1_554
H4A H19C 2.8309 no . 1_554
H4A H22A 3.4637 no . 5_665
H4A H22C 2.6726 no . 5_665
H4A H26A 2.7817 no . 5_665
H4A H26B 3.0215 no . 5_665
H4A H28B 3.4428 no . 5_665
H4A H28C 3.2682 no . 5_665
H4B H26B 3.2095 no . 5_665
H4B H28B 2.9620 no . 5_665
H4B H28C 3.4564 no . 5_665
H4C H19A 3.4339 no . 1_554
H4C H19C 3.5566 no . 1_554
H4C H26B 3.5088 no . 5_665
H6A C28 2.8839 no . 4_555
H6A H2C 3.1824 no . 8_645
H6A H28A 2.6309 no . 4_555
H6A H28B 2.9019 no . 4_555
H6A H28C 2.6336 no . 4_555
H6B C2 3.5124 no . 8_645
H6B H2C 2.7529 no . 8_645
H6C C27 2.9560 no . 8_645
H6C H2C 3.5211 no . 8_645
H6C H27A 2.3448 no . 8_645
H6C H27B 2.7086 no . 8_645
H6C H28B 3.4132 no . 8_645
H6 Se2 2.8427 no . 2_555
H6 H2 3.0388 no . 2_555
H6 H15A 3.4535 no . 2_555
H6 H15B 3.4759 no . 2_555
H7A C27 3.1981 no . 8_645
H7A H27A 2.4549 no . 8_645
H7A H27B 3.5332 no . 8_645
H7A H27C 3.2001 no . 8_645
H8A Se1 3.3041 no . 4_555
H8A Se4 3.3613 no . 4_555
H8A H10A 2.8682 no . 4_555
H8A H28A 3.0128 no . 4_555
H8B C27 3.3062 no . 8_645
H8B H26B 3.2092 no . 8_645
H8B H27A 2.3567 no . 8_645
H8B H28B 2.7851 no . 8_645
H8C C10 3.4224 no . 4_555
H8C H10A 2.8347 no . 4_555
H8C H10C 3.1118 no . 4_555
H8C H12A 3.4706 no . 4_555
H10A C8 3.2895 no . 2_555
H10A H8A 2.8682 no . 2_555
H10A H8C 2.8347 no . 2_555
H10A H11B 3.4970 no . 2_555
H10C C11 3.0335 no . 2_555
H10C H8C 3.1118 no . 2_555
H10C H11A 2.8022 no . 2_555
H10C H11B 2.6620 no . 2_555
H10C H11C 3.1417 no . 2_555
H11A H10C 2.8022 no . 4_555
H11B C10 3.4148 no . 4_555
H11B H10A 3.4970 no . 4_555
H11B H10C 2.6620 no . 4_555
H11C H10C 3.1417 no . 4_555
H12A H8C 3.4707 no . 2_555
H15A C2 3.5149 no . 8_645
H15A H2A 2.9790 no . 8_645
H15A H2C 3.3504 no . 8_645
H15A H6 3.4535 no . 4_555
H15A H22B 2.7562 no . 4_555
H15B H6 3.4759 no . 4_555
H15B H22B 2.6772 no . 4_555
H15B H24B 3.0535 no . 4_555
H15C C2 3.2156 no . 8_645
H15C H2A 2.5851 no . 8_645
H15C H2B 3.1174 no . 8_645
H15C H2C 3.4892 no . 8_645
H15C H22B 2.8547 no . 4_555
H16C H2B 3.1564 no . 8_645
H18A H24C 3.2822 no . 4_555
H18C H3B 3.2201 no . 1_556
H18C H3C 3.4618 no . 1_556
H19A C26 3.1277 no . 5_666
H19A H4A 3.2984 no . 1_556
H19A H4C 3.4339 no . 1_556
H19A H26A 2.8039 no . 5_666
H19A H26B 2.9970 no . 5_666
H19A H26C 3.0541 no . 5_666
H19B C23 3.3171 no . 5_666
H19B C26 3.1149 no . 5_666
H19B H19B 3.1770 no . 5_666
H19B H23B 2.9689 no . 5_666
H19B H23C 2.7662 no . 5_666
H19B H26A 2.6416 no . 5_666
H19B H26B 3.4663 no . 5_666
H19B H26C 2.8030 no . 5_666
H19C C22 3.3061 no . 5_666
H19C C23 3.5668 no . 5_666
H19C C26 3.3491 no . 5_666
H19C H3B 3.4813 no . 1_556
H19C H4A 2.8309 no . 1_556
H19C H4C 3.5566 no . 1_556
H19C H22A 2.8182 no . 5_666
H19C H22C 2.9420 no . 5_666
H19C H23B 3.1557 no . 5_666
H19C H23C 3.1968 no . 5_666
H19C H26A 2.5913 no . 5_666
H19C H26B 3.5062 no . 5_666
H19C H26C 3.5032 no . 5_666
H20A H23B 3.0384 no . 5_666
H20C H22A 3.2835 no . 5_666
H20C H23B 3.0699 no . 5_666
H22A H2A 3.4690 no . 5_665
H22A H3B 3.5478 no . 5_665
H22A H4A 3.4637 no . 5_665
H22A H19C 2.8182 no . 5_666
H22A H20C 3.2835 no . 5_666
H22B C15 2.9291 no . 2_555
H22B H2A 2.8947 no . 5_665
H22B H15A 2.7562 no . 2_555
H22B H15B 2.6772 no . 2_555
H22B H15C 2.8547 no . 2_555
H22C C4 3.5968 no . 5_665
H22C H2A 3.0738 no . 5_665
H22C H4A 2.6726 no . 5_665
H22C H19C 2.9420 no . 5_666
H23B C19 3.4845 no . 5_666
H23B C20 3.4707 no . 5_666
H23B H19B 2.9689 no . 5_666
H23B H19C 3.1557 no . 5_666
H23B H20A 3.0384 no . 5_666
H23B H20C 3.0699 no . 5_666
H23C C19 3.4218 no . 5_666
H23C H19B 2.7662 no . 5_666
H23C H19C 3.1968 no . 5_666
H24A C30 3.3545 no . 2_555
H24A H30A 2.6836 no . 2_555
H24A H30C 3.1979 no . 2_555
H24A H32B 3.1118 no . 2_555
H24A H32C 3.3581 no . 2_555
H24B Se2 3.5298 no . 2_555
H24B Se3 3.1970 no . 2_555
H24B H15B 3.0535 no . 2_555
H24B H30A 2.7580 no . 2_555
H24C H18A 3.2822 no . 2_555
H24C H32B 3.5887 no . 2_555
H26A C4 3.5699 no . 5_665
H26A C19 2.8396 no . 5_666
H26A H4A 2.7817 no . 5_665
H26A H19A 2.8039 no . 5_666
H26A H19B 2.6416 no . 5_666
H26A H19C 2.5913 no . 5_666
H26B C4 3.4296 no . 5_665
H26B C19 3.5073 no . 5_666
H26B H4A 3.0215 no . 5_665
H26B H4B 3.2095 no . 5_665
H26B H4C 3.5088 no . 5_665
H26B H8B 3.2092 no . 6_565
H26B H19A 2.9970 no . 5_666
H26B H19B 3.4663 no . 5_666
H26B H19C 3.5062 no . 5_666
H26C C19 3.2862 no . 5_666
H26C H19A 3.0541 no . 5_666
H26C H19B 2.8030 no . 5_666
H26C H19C 3.5032 no . 5_666
H27A C5 3.3427 no . 6_565
H27A C6 3.1763 no . 6_565
H27A C7 3.2576 no . 6_565
H27A C8 3.1835 no . 6_565
H27A H6C 2.3448 no . 6_565
H27A H7A 2.4549 no . 6_565
H27A H8B 2.3567 no . 6_565
H27B H6C 2.7086 no . 6_565
H27B H7A 3.5332 no . 6_565
H27C H7A 3.2001 no . 6_565
H28A C6 3.5669 no . 2_555
H28A H2 3.5028 no . 2_555
H28A H6A 2.6309 no . 2_555
H28A H8A 3.0128 no . 2_555
H28B H4A 3.4428 no . 5_665
H28B H4B 2.9620 no . 5_665
H28B H6A 2.9019 no . 2_555
H28B H6C 3.4132 no . 6_565
H28B H8B 2.7851 no . 6_565
H28C C6 3.5880 no . 2_555
H28C H4A 3.2682 no . 5_665
H28C H4B 3.4564 no . 5_665
H28C H6A 2.6336 no . 2_555
H30A C24 3.1634 no . 4_555
H30A H24A 2.6836 no . 4_555
H30A H24B 2.7580 no . 4_555
H30A H31A 3.1811 no . 4_555
H30C C31 2.8913 no . 4_555
H30C H24A 3.1979 no . 4_555
H30C H31A 2.4651 no . 4_555
H30C H31B 3.1073 no . 4_555
H30C H31C 2.6523 no . 4_555
H31A C30 3.2191 no . 2_555
H31A H30A 3.1811 no . 2_555
H31A H30C 2.4651 no . 2_555
H31B H30C 3.1073 no . 2_555
H31B H32C 3.5320 no . 2_555
H31C H30C 2.6523 no . 2_555
H31C H32C 3.5579 no . 2_555
H32B H24A 3.1118 no . 4_555
H32B H24C 3.5887 no . 4_555
H32C H24A 3.3581 no . 4_555
H32C H31B 3.5320 no . 4_555
H32C H31C 3.5579 no . 4_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1042701'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-08
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C37 H61 Ag N6 P2 Se2'
_chemical_formula_moiety         'C37 H61 Ag N6 P2 Se2'
_chemical_formula_weight         917.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.921(6)
_cell_length_b                   14.566(5)
_cell_length_c                   17.507(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.846(10)
_cell_angle_gamma                90.0000
_cell_volume                     4300(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6033
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.00
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880.00
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.934

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            54874
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         1.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7647
_reflns_number_gt                4602
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2517
_refine_ls_wR_factor_gt          0.2198
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7647
_refine_ls_number_parameters     451
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1103P)²+23.8330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ag Ag -0.8971 1.1015
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.10053(5) 0.22174(6) 0.35295(5) 0.0758(3) Uani 1 1 d . . . . .
Se1 Se -0.04959(7) 0.22564(8) 0.37609(6) 0.0699(4) Uani 1 1 d . . . . .
Se2 Se 0.13660(6) 0.24341(12) 0.21053(7) 0.0904(5) Uani 1 1 d . . . . .
P1 P -0.09070(16) 0.24895(17) 0.25715(13) 0.0525(6) Uani 1 1 d . . . . .
P2 P 0.01666(15) 0.26198(17) 0.16568(15) 0.0548(6) Uani 1 1 d . . . . .
N1 N -0.1825(5) 0.2570(8) 0.2385(5) 0.087(3) Uani 1 1 d . . . . .
N2 N 0.0042(5) 0.2840(6) 0.0761(4) 0.062(2) Uani 1 1 d . . . . .
H2 H -0.0459 0.2931 0.0603 0.074 Uiso 1 1 calc R U . . .
N3 N -0.0378(4) 0.3326(5) 0.2170(4) 0.0474(17) Uani 1 1 d . . . . .
N4 N -0.0472(5) 0.1828(5) 0.1937(4) 0.0553(19) Uani 1 1 d . . . . .
N22 N 0.2223(9) 0.1217(11) 0.4651(6) 0.134(6) Uani 1 1 d . . . . .
N25 N 0.2268(9) 0.2663(11) 0.4908(7) 0.148(7) Uani 1 1 d . . . . .
C1 C -0.2527(8) 0.2519(17) 0.2855(8) 0.140(8) Uani 1 1 d . . . . .
C2 C -0.2472(10) 0.3358(14) 0.3400(8) 0.140(7) Uani 1 1 d . . . . .
H2A H -0.2936 0.3369 0.3699 0.168 Uiso 1 1 calc R U . . .
H2B H -0.2456 0.3923 0.3098 0.168 Uiso 1 1 calc R U . . .
H2C H -0.1989 0.3312 0.3748 0.168 Uiso 1 1 calc R U . . .
C3 C -0.323(2) 0.257(2) 0.2340(19) 0.243(10) Uani 1 1 d . U . . .
H3A H -0.3253 0.2035 0.1997 0.292 Uiso 1 1 calc R U . . .
H3B H -0.3222 0.3132 0.2037 0.292 Uiso 1 1 calc R U . . .
H3C H -0.3698 0.2569 0.2635 0.292 Uiso 1 1 calc R U . . .
C4 C -0.2545(10) 0.1580(15) 0.3311(10) 0.143(7) Uani 1 1 d . . . . .
H4A H -0.2487 0.1067 0.2957 0.172 Uiso 1 1 calc R U . . .
H4B H -0.3051 0.1524 0.3541 0.172 Uiso 1 1 calc R U . . .
H4C H -0.2108 0.1569 0.3715 0.172 Uiso 1 1 calc R U . . .
C5 C 0.0583(7) 0.2927(9) 0.0124(6) 0.080(3) Uani 1 1 d . . . . .
C6 C 0.1110(9) 0.3759(13) 0.0251(7) 0.126(6) Uani 1 1 d . . . . .
H6A H 0.0782 0.4313 0.0254 0.151 Uiso 1 1 calc R U . . .
H6B H 0.1465 0.3802 -0.0162 0.151 Uiso 1 1 calc R U . . .
H6C H 0.1426 0.3702 0.0744 0.151 Uiso 1 1 calc R U . . .
C7 C 0.1016(13) 0.2028(15) 0.0030(10) 0.171(10) Uani 1 1 d . . . . .
H7A H 0.1316 0.2061 -0.0424 0.205 Uiso 1 1 calc R U . . .
H7B H 0.0630 0.1526 -0.0032 0.205 Uiso 1 1 calc R U . . .
H7C H 0.1381 0.1915 0.0485 0.205 Uiso 1 1 calc R U . . .
C8 C 0.0065(9) 0.3065(11) -0.0594(6) 0.102(5) Uani 1 1 d . . . . .
H8A H -0.0114 0.3705 -0.0625 0.123 Uiso 1 1 calc R U . . .
H8B H -0.0396 0.2658 -0.0596 0.123 Uiso 1 1 calc R U . . .
H8C H 0.0364 0.2924 -0.1036 0.123 Uiso 1 1 calc R U . . .
C9 C -0.0270(7) 0.4313(6) 0.2389(5) 0.066(3) Uani 1 1 d . . . . .
C10 C -0.1090(10) 0.4656(10) 0.2608(11) 0.136(7) Uani 1 1 d . . . . .
H10A H -0.1501 0.4477 0.2207 0.163 Uiso 1 1 calc R U . . .
H10B H -0.1081 0.5326 0.2657 0.163 Uiso 1 1 calc R U . . .
H10C H -0.1207 0.4380 0.3096 0.163 Uiso 1 1 calc R U . . .
C11 C 0.0325(10) 0.4449(9) 0.3044(7) 0.113(5) Uani 1 1 d . . . . .
H11A H 0.0347 0.5101 0.3183 0.135 Uiso 1 1 calc R U . . .
H11B H 0.0846 0.4250 0.2901 0.135 Uiso 1 1 calc R U . . .
H11C H 0.0177 0.4088 0.3482 0.135 Uiso 1 1 calc R U . . .
C12 C -0.0077(14) 0.4825(10) 0.1695(8) 0.161(9) Uani 1 1 d . . . . .
H12A H -0.0492 0.4718 0.1279 0.193 Uiso 1 1 calc R U . . .
H12B H 0.0434 0.4612 0.1536 0.193 Uiso 1 1 calc R U . . .
H12C H -0.0044 0.5483 0.1811 0.193 Uiso 1 1 calc R U . . .
C13 C -0.0504(8) 0.0812(7) 0.1821(7) 0.075(3) Uani 1 1 d . . . . .
C14 C -0.0072(13) 0.0295(15) 0.2435(12) 0.158(6) Uani 1 1 d . U . . .
H14A H 0.0441 0.0589 0.2571 0.189 Uiso 1 1 calc R U . . .
H14B H 0.0013 -0.0335 0.2262 0.189 Uiso 1 1 calc R U . . .
H14C H -0.0381 0.0283 0.2884 0.189 Uiso 1 1 calc R U . . .
C15 C -0.1353(13) 0.0554(12) 0.168(2) 0.259(18) Uani 1 1 d . . . . .
H15A H -0.1608 0.0591 0.2161 0.310 Uiso 1 1 calc R U . . .
H15B H -0.1394 -0.0075 0.1482 0.310 Uiso 1 1 calc R U . . .
H15C H -0.1618 0.0976 0.1304 0.310 Uiso 1 1 calc R U . . .
C16 C -0.018(2) 0.0571(12) 0.1094(17) 0.28(2) Uani 1 1 d . . . . .
H16A H -0.0262 -0.0086 0.0992 0.336 Uiso 1 1 calc R U . . .
H16B H 0.0389 0.0707 0.1129 0.336 Uiso 1 1 calc R U . . .
H16C H -0.0451 0.0929 0.0676 0.336 Uiso 1 1 calc R U . . .
C21 C 0.1914(8) 0.2037(10) 0.4435(6) 0.091(4) Uani 1 1 d . . . . .
C23 C 0.2816(18) 0.136(2) 0.5264(12) 0.263(19) Uani 1 1 d . . . . .
H23 H 0.3153 0.0903 0.5500 0.316 Uiso 1 1 calc R U . . .
C24 C 0.2821(16) 0.2241(19) 0.5451(12) 0.220(15) Uani 1 1 d . . . . .
H24 H 0.3130 0.2528 0.5862 0.264 Uiso 1 1 calc R U . . .
C26 C 0.1963(16) 0.0362(16) 0.4286(10) 0.156(10) Uani 1 1 d . . . . .
C27 C 0.2294(16) 0.0128(19) 0.3574(13) 0.162(10) Uani 1 1 d . . . . .
C28 C 0.195(2) -0.065(2) 0.3194(17) 0.193(16) Uani 1 1 d . . . . .
H28 H 0.2110 -0.0783 0.2700 0.231 Uiso 1 1 calc R U . . .
C29 C 0.143(3) -0.1199(19) 0.3458(15) 0.200(19) Uani 1 1 d . . . . .
C30 C 0.114(2) -0.0949(14) 0.4175(12) 0.225(15) Uani 1 1 d . . . . .
H30 H 0.0740 -0.1305 0.4376 0.269 Uiso 1 1 calc R U . . .
C31 C 0.145(2) -0.0198(15) 0.4582(10) 0.185(14) Uani 1 1 d . . . . .
C32 C 0.2868(12) 0.077(2) 0.3202(13) 0.196(14) Uani 1 1 d . . . . .
H32A H 0.2617 0.1367 0.3107 0.235 Uiso 1 1 calc R U . . .
H32B H 0.3002 0.0501 0.2715 0.235 Uiso 1 1 calc R U . . .
H32C H 0.3352 0.0840 0.3545 0.235 Uiso 1 1 calc R U . . .
C33 C 0.1035(18) -0.2017(14) 0.3008(11) 0.205(13) Uani 1 1 d . . . . .
H33A H 0.1271 -0.2083 0.2519 0.246 Uiso 1 1 calc R U . . .
H33B H 0.0464 -0.1906 0.2912 0.246 Uiso 1 1 calc R U . . .
H33C H 0.1123 -0.2581 0.3309 0.246 Uiso 1 1 calc R U . . .
C34 C 0.113(2) 0.0134(14) 0.5349(11) 0.30(2) Uani 1 1 d . . . . .
H34A H 0.1074 0.0803 0.5338 0.358 Uiso 1 1 calc R U . . .
H34B H 0.1511 -0.0041 0.5780 0.358 Uiso 1 1 calc R U . . .
H34C H 0.0619 -0.0153 0.5409 0.358 Uiso 1 1 calc R U . . .
C35 C 0.2195(13) 0.3691(12) 0.4792(9) 0.116(7) Uani 1 1 d . . . . .
C36 C 0.1490(13) 0.4048(15) 0.5122(7) 0.133(7) Uani 1 1 d . . . . .
C37 C 0.1364(12) 0.4983(12) 0.5007(8) 0.111(6) Uani 1 1 d . . . . .
H37 H 0.0928 0.5265 0.5222 0.134 Uiso 1 1 calc R U . . .
C38 C 0.1840(13) 0.5508(14) 0.4599(9) 0.120(6) Uani 1 1 d . . . . .
C39 C 0.2493(12) 0.5113(12) 0.4292(10) 0.122(6) Uani 1 1 d . . . . .
H39 H 0.2834 0.5493 0.4025 0.146 Uiso 1 1 calc R U . . .
C40 C 0.2653(12) 0.4242(18) 0.4357(11) 0.134(7) Uani 1 1 d . . . . .
C41 C 0.0911(13) 0.3467(13) 0.5512(9) 0.147(8) Uani 1 1 d . . . . .
H41A H 0.0406 0.3443 0.5194 0.177 Uiso 1 1 calc R U . . .
H41B H 0.0826 0.3734 0.6012 0.177 Uiso 1 1 calc R U . . .
H41C H 0.1124 0.2844 0.5583 0.177 Uiso 1 1 calc R U . . .
C42 C 0.1680(13) 0.6495(14) 0.4499(9) 0.154(8) Uani 1 1 d . . . . .
H42A H 0.1804 0.6812 0.4988 0.184 Uiso 1 1 calc R U . . .
H42B H 0.1119 0.6586 0.4328 0.184 Uiso 1 1 calc R U . . .
H42C H 0.2010 0.6743 0.4114 0.184 Uiso 1 1 calc R U . . .
C43 C 0.3326(11) 0.3734(15) 0.4047(13) 0.167(9) Uani 1 1 d . . . . .
H43A H 0.3761 0.3671 0.4450 0.201 Uiso 1 1 calc R U . . .
H43B H 0.3512 0.4075 0.3614 0.201 Uiso 1 1 calc R U . . .
H43C H 0.3145 0.3124 0.3874 0.201 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ag1 C21 2.129(11) . ?
Ag1 Se1 2.6067(16) . ?
Ag1 Se2 2.6356(17) . ?
Se1 P1 2.166(3) . ?
Se2 P2 2.131(3) . ?
P1 N1 1.565(9) . ?
P1 N4 1.687(8) . ?
P1 N3 1.699(7) . ?
P1 P2 2.528(4) . ?
P2 N2 1.596(8) . ?
P2 N4 1.681(8) . ?
P2 N3 1.690(8) . ?
N1 C1 1.503(17) . ?
N2 C5 1.507(13) . ?
N2 H2 0.8800 . ?
N3 C9 1.495(12) . ?
N4 C13 1.494(13) . ?
N22 C21 1.345(17) . ?
N22 C23 1.42(2) . ?
N22 C26 1.45(3) . ?
N25 C21 1.339(19) . ?
N25 C24 1.417(18) . ?
N25 C35 1.52(2) . ?
C1 C3 1.43(3) . ?
C1 C2 1.55(3) . ?
C1 C4 1.58(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.483(16) . ?
C5 C6 1.510(19) . ?
C5 C7 1.52(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.473(15) . ?
C9 C12 1.486(16) . ?
C9 C10 1.552(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.46(2) . ?
C13 C16 1.47(2) . ?
C13 C15 1.49(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 C24 1.32(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C31 1.33(4) . ?
C26 C27 1.45(3) . ?
C27 C28 1.42(4) . ?
C27 C32 1.53(3) . ?
C28 C29 1.31(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.43(3) . ?
C29 C33 1.55(4) . ?
C30 C31 1.38(3) . ?
C30 H30 0.9500 . ?
C31 C34 1.56(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.39(3) . ?
C35 C36 1.46(2) . ?
C36 C37 1.39(2) . ?
C36 C41 1.50(3) . ?
C37 C38 1.36(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.39(2) . ?
C38 C42 1.47(2) . ?
C39 C40 1.30(3) . ?
C39 H39 0.9500 . ?
C40 C43 1.50(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
C21 Ag1 Se1 122.6(4) . . ?
C21 Ag1 Se2 120.6(4) . . ?
Se1 Ag1 Se2 116.81(4) . . ?
P1 Se1 Ag1 95.28(8) . . ?
P2 Se2 Ag1 94.27(9) . . ?
N1 P1 N4 112.8(5) . . ?
N1 P1 N3 114.0(5) . . ?
N4 P1 N3 82.1(4) . . ?
N1 P1 Se1 116.4(4) . . ?
N4 P1 Se1 114.9(3) . . ?
N3 P1 Se1 111.9(3) . . ?
N1 P1 P2 128.0(4) . . ?
N4 P1 P2 41.3(3) . . ?
N3 P1 P2 41.6(3) . . ?
Se1 P1 P2 115.55(13) . . ?
N2 P2 N4 112.9(4) . . ?
N2 P2 N3 111.5(4) . . ?
N4 P2 N3 82.5(4) . . ?
N2 P2 Se2 115.5(3) . . ?
N4 P2 Se2 114.9(3) . . ?
N3 P2 Se2 115.3(3) . . ?
N2 P2 P1 126.5(3) . . ?
N4 P2 P1 41.4(3) . . ?
N3 P2 P1 41.9(2) . . ?
Se2 P2 P1 118.04(13) . . ?
C1 N1 P1 134.3(8) . . ?
C5 N2 P2 134.9(7) . . ?
C5 N2 H2 112.5 . . ?
P2 N2 H2 112.5 . . ?
C9 N3 P2 131.4(7) . . ?
C9 N3 P1 129.8(6) . . ?
P2 N3 P1 96.5(4) . . ?
C13 N4 P2 131.1(7) . . ?
C13 N4 P1 130.0(7) . . ?
P2 N4 P1 97.3(4) . . ?
C21 N22 C23 108.3(17) . . ?
C21 N22 C26 122.8(12) . . ?
C23 N22 C26 128.9(15) . . ?
C21 N25 C24 110.8(16) . . ?
C21 N25 C35 124.3(10) . . ?
C24 N25 C35 124.1(16) . . ?
C3 C1 N1 107.8(17) . . ?
C3 C1 C2 110.6(19) . . ?
N1 C1 C2 106.8(15) . . ?
C3 C1 C4 108(2) . . ?
N1 C1 C4 111.6(14) . . ?
C2 C1 C4 111.9(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 N2 106.7(9) . . ?
C8 C5 C6 108.4(11) . . ?
N2 C5 C6 110.3(10) . . ?
C8 C5 C7 106.3(13) . . ?
N2 C5 C7 109.6(10) . . ?
C6 C5 C7 115.1(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C12 112.6(12) . . ?
C11 C9 N3 113.0(9) . . ?
C12 C9 N3 107.6(9) . . ?
C11 C9 C10 109.4(11) . . ?
C12 C9 C10 107.7(13) . . ?
N3 C9 C10 106.2(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 108.3(17) . . ?
C14 C13 C15 114.2(17) . . ?
C16 C13 C15 102.8(19) . . ?
C14 C13 N4 113.6(12) . . ?
C16 C13 N4 110.0(11) . . ?
C15 C13 N4 107.3(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N25 C21 N22 106.7(11) . . ?
N25 C21 Ag1 129.3(9) . . ?
N22 C21 Ag1 123.9(11) . . ?
C24 C23 N22 108.7(16) . . ?
C24 C23 H23 125.7 . . ?
N22 C23 H23 125.7 . . ?
C23 C24 N25 105.3(17) . . ?
C23 C24 H24 127.3 . . ?
N25 C24 H24 127.3 . . ?
C31 C26 N22 123(2) . . ?
C31 C26 C27 120(2) . . ?
N22 C26 C27 117(3) . . ?
C28 C27 C26 115(3) . . ?
C28 C27 C32 123(3) . . ?
C26 C27 C32 122(2) . . ?
C29 C28 C27 126(3) . . ?
C29 C28 H28 116.9 . . ?
C27 C28 H28 116.9 . . ?
C28 C29 C30 116(3) . . ?
C28 C29 C33 124(3) . . ?
C30 C29 C33 119(3) . . ?
C31 C30 C29 121(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C26 C31 C30 121(2) . . ?
C26 C31 C34 115(2) . . ?
C30 C31 C34 123(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 121.5(17) . . ?
C40 C35 N25 127(2) . . ?
C36 C35 N25 111(2) . . ?
C37 C36 C35 114(2) . . ?
C37 C36 C41 121.3(19) . . ?
C35 C36 C41 124.3(19) . . ?
C38 C37 C36 122.5(18) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C37 C38 C39 119.7(19) . . ?
C37 C38 C42 120.2(19) . . ?
C39 C38 C42 120(2) . . ?
C40 C39 C38 122(2) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C35 119(2) . . ?
C39 C40 C43 128(2) . . ?
C35 C40 C43 113(2) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 P1 N1 C1 135.6(16) . . . . ?
N3 P1 N1 C1 -133.0(17) . . . . ?
Se1 P1 N1 C1 -0.4(18) . . . . ?
P2 P1 N1 C1 -179.4(15) . . . . ?
N4 P2 N2 C5 -132.9(10) . . . . ?
N3 P2 N2 C5 136.2(10) . . . . ?
Se2 P2 N2 C5 2.1(12) . . . . ?
P1 P2 N2 C5 -178.5(9) . . . . ?
N2 P2 N3 C9 -75.0(8) . . . . ?
N4 P2 N3 C9 173.2(8) . . . . ?
Se2 P2 N3 C9 59.2(8) . . . . ?
P1 P2 N3 C9 163.8(9) . . . . ?
N2 P2 N3 P1 121.2(4) . . . . ?
N4 P2 N3 P1 9.4(4) . . . . ?
Se2 P2 N3 P1 -104.6(3) . . . . ?
N1 P1 N3 C9 74.9(9) . . . . ?
N4 P1 N3 C9 -173.6(9) . . . . ?
Se1 P1 N3 C9 -59.9(8) . . . . ?
P2 P1 N3 C9 -164.2(10) . . . . ?
N1 P1 N3 P2 -120.9(5) . . . . ?
N4 P1 N3 P2 -9.4(4) . . . . ?
Se1 P1 N3 P2 104.3(3) . . . . ?
N2 P2 N4 C13 74.1(10) . . . . ?
N3 P2 N4 C13 -175.7(10) . . . . ?
Se2 P2 N4 C13 -61.2(10) . . . . ?
P1 P2 N4 C13 -166.1(12) . . . . ?
N2 P2 N4 P1 -119.8(4) . . . . ?
N3 P2 N4 P1 -9.5(4) . . . . ?
Se2 P2 N4 P1 104.9(3) . . . . ?
N1 P1 N4 C13 -71.3(11) . . . . ?
N3 P1 N4 C13 175.9(10) . . . . ?
Se1 P1 N4 C13 65.3(10) . . . . ?
P2 P1 N4 C13 166.4(12) . . . . ?
N1 P1 N4 P2 122.3(6) . . . . ?
N3 P1 N4 P2 9.5(4) . . . . ?
Se1 P1 N4 P2 -101.0(3) . . . . ?
P1 N1 C1 C3 -175.0(16) . . . . ?
P1 N1 C1 C2 66(2) . . . . ?
P1 N1 C1 C4 -57(2) . . . . ?
P2 N2 C5 C8 175.1(9) . . . . ?
P2 N2 C5 C6 -67.3(15) . . . . ?
P2 N2 C5 C7 60.4(17) . . . . ?
P2 N3 C9 C11 -79.1(12) . . . . ?
P1 N3 C9 C11 79.8(13) . . . . ?
P2 N3 C9 C12 45.9(15) . . . . ?
P1 N3 C9 C12 -155.3(11) . . . . ?
P2 N3 C9 C10 161.0(9) . . . . ?
P1 N3 C9 C10 -40.2(12) . . . . ?
P2 N4 C13 C14 91.0(14) . . . . ?
P1 N4 C13 C14 -71.0(16) . . . . ?
P2 N4 C13 C16 -31(2) . . . . ?
P1 N4 C13 C16 167.3(17) . . . . ?
P2 N4 C13 C15 -141.9(16) . . . . ?
P1 N4 C13 C15 56.2(19) . . . . ?
C24 N25 C21 N22 0(2) . . . . ?
C35 N25 C21 N22 169.7(18) . . . . ?
C24 N25 C21 Ag1 177.6(17) . . . . ?
C35 N25 C21 Ag1 -12(3) . . . . ?
C23 N22 C21 N25 -3(2) . . . . ?
C26 N22 C21 N25 177.8(19) . . . . ?
C23 N22 C21 Ag1 179.5(17) . . . . ?
C26 N22 C21 Ag1 0(2) . . . . ?
C21 N22 C23 C24 5(3) . . . . ?
C26 N22 C23 C24 -176(3) . . . . ?
N22 C23 C24 N25 -5(4) . . . . ?
C21 N25 C24 C23 3(3) . . . . ?
C35 N25 C24 C23 -167(3) . . . . ?
C21 N22 C26 C31 -99(2) . . . . ?
C23 N22 C26 C31 81(3) . . . . ?
C21 N22 C26 C27 81(2) . . . . ?
C23 N22 C26 C27 -98(3) . . . . ?
C31 C26 C27 C28 8(2) . . . . ?
N22 C26 C27 C28 -172.3(14) . . . . ?
C31 C26 C27 C32 178(2) . . . . ?
N22 C26 C27 C32 -2(2) . . . . ?
C26 C27 C28 C29 -7(3) . . . . ?
C32 C27 C28 C29 -176(3) . . . . ?
C27 C28 C29 C30 5(4) . . . . ?
C27 C28 C29 C33 177.3(17) . . . . ?
C28 C29 C30 C31 -4(4) . . . . ?
C33 C29 C30 C31 -177(2) . . . . ?
N22 C26 C31 C30 172.1(18) . . . . ?
C27 C26 C31 C30 -8(3) . . . . ?
N22 C26 C31 C34 1(3) . . . . ?
C27 C26 C31 C34 -179.8(18) . . . . ?
C29 C30 C31 C26 6(4) . . . . ?
C29 C30 C31 C34 177(2) . . . . ?
C21 N25 C35 C40 -86(2) . . . . ?
C24 N25 C35 C40 82(2) . . . . ?
C21 N25 C35 C36 86.2(18) . . . . ?
C24 N25 C35 C36 -105(2) . . . . ?
C40 C35 C36 C37 -4.4(19) . . . . ?
N25 C35 C36 C37 -177.2(10) . . . . ?
C40 C35 C36 C41 171.9(14) . . . . ?
N25 C35 C36 C41 -1.0(17) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C41 C36 C37 C38 -174.1(14) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C36 C37 C38 C42 -179.7(13) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C42 C38 C39 C40 -179.1(14) . . . . ?
C38 C39 C40 C35 -5(2) . . . . ?
C38 C39 C40 C43 179.2(15) . . . . ?
C36 C35 C40 C39 6(2) . . . . ?
N25 C35 C40 C39 177.4(12) . . . . ?
C36 C35 C40 C43 -177.7(13) . . . . ?
N25 C35 C40 C43 -6(2) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 1042702'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-08
_audit_creation_method           'by CrystalStructure 4.1'

_chemical_formula_sum            'C66 H152 Ag4 N16 O0.5 P8 Se8'
_chemical_formula_moiety         'C66 H152 Ag4 N16 O0.5 P8 Se8'
_chemical_formula_weight         2488.98
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.449(3)
_cell_length_b                   27.568(6)
_cell_length_c                   25.838(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.091(5)
_cell_angle_gamma                90.0000
_cell_volume                     10266(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16090
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4976.00
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  0.509

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            120962
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             17973
_reflns_number_gt                11142
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.2151
_refine_ls_wR_factor_gt          0.1803
_refine_ls_number_restraints     22
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17973
_refine_ls_number_parameters     994
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0778P)²+145.5989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.18
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ag Ag -0.8971 1.1015
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.05462(6) 0.83329(3) 0.89352(4) 0.0330(2) Uani 1 1 d . . . . .
Ag2 Ag 0.25411(7) 0.79567(3) 0.80138(3) 0.0323(2) Uani 1 1 d . . . . .
Ag3 Ag 0.05839(7) 0.82712(4) 0.68879(4) 0.0349(2) Uani 1 1 d . . . . .
Ag4 Ag -0.14619(7) 0.79352(3) 0.78280(3) 0.0328(2) Uani 1 1 d . . . . .
Se1 Se 0.04679(9) 0.87275(5) 0.98534(5) 0.0361(3) Uani 1 1 d . . . . .
Se2 Se 0.17245(8) 0.87222(4) 0.83164(4) 0.0288(3) Uani 1 1 d . . . . .
Se3 Se 0.42165(8) 0.76109(5) 0.80465(4) 0.0315(3) Uani 1 1 d . . . . .
Se4 Se 0.12748(8) 0.75318(4) 0.73754(4) 0.0299(3) Uani 1 1 d . . . . .
Se5 Se 0.06474(9) 0.86239(5) 0.59552(5) 0.0355(3) Uani 1 1 d . . . . .
Se6 Se -0.06137(8) 0.86718(4) 0.74840(4) 0.0287(3) Uani 1 1 d . . . . .
Se7 Se -0.31352(9) 0.76105(5) 0.78475(5) 0.0328(3) Uani 1 1 d . . . . .
Se8 Se -0.01761(8) 0.75749(4) 0.84913(4) 0.0296(3) Uani 1 1 d . . . . .
P1 P 0.1732(2) 0.91205(11) 0.97541(12) 0.0302(7) Uani 1 1 d . . . . .
P2 P 0.2567(2) 0.91286(11) 0.89293(12) 0.0276(7) Uani 1 1 d . . . . .
P3 P 0.3889(2) 0.71885(11) 0.73548(11) 0.0264(7) Uani 1 1 d . . . . .
P4 P 0.2276(2) 0.71369(11) 0.69137(11) 0.0263(6) Uani 1 1 d . . . . .
P5 P -0.0640(2) 0.89975(12) 0.60272(12) 0.0295(7) Uani 1 1 d . . . . .
P6 P -0.1464(2) 0.90469(11) 0.68540(11) 0.0281(7) Uani 1 1 d . . . . .
P7 P -0.2789(2) 0.72556(11) 0.85780(12) 0.0278(7) Uani 1 1 d . . . . .
P8 P -0.1164(2) 0.72233(11) 0.89990(12) 0.0284(7) Uani 1 1 d . . . . .
O65 O 0.0792(18) 0.5247(8) 0.8660(11) 0.089(9) Uani 0.5 1 d D . P . .
N1 N 0.1982(8) 0.9383(4) 1.0311(4) 0.039(3) Uani 1 1 d . . . . .
H1 H 0.1556 0.9334 1.0533 0.047 Uiso 1 1 calc R U . . .
N2 N 0.3464(7) 0.9383(4) 0.8824(4) 0.038(3) Uani 1 1 d . . . . .
N3 N 0.1762(7) 0.9476(4) 0.9236(4) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.2596(7) 0.8817(4) 0.9510(4) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.4856(7) 0.6944(4) 0.7197(4) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.5326 0.7013 0.7421 0.035 Uiso 1 1 calc R U . . .
N6 N 0.1955(6) 0.6849(4) 0.6435(4) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.3276(6) 0.7469(3) 0.6870(4) 0.025(2) Uani 1 1 d . . . . .
N8 N 0.2989(7) 0.6814(3) 0.7359(4) 0.027(2) Uani 1 1 d . . . . .
N9 N -0.0924(8) 0.9223(4) 0.5445(4) 0.039(3) Uani 1 1 d . . . . .
H9 H -0.0516 0.9159 0.5218 0.047 Uiso 1 1 calc R U . . .
N10 N -0.2361(7) 0.9311(4) 0.6956(4) 0.037(2) Uani 1 1 d . . . . .
N11 N -0.1491(7) 0.8702(4) 0.6299(4) 0.029(2) Uani 1 1 d . . . . .
N12 N -0.0700(7) 0.9388(4) 0.6524(4) 0.033(2) Uani 1 1 d . . . . .
N13 N -0.3754(7) 0.7045(3) 0.8774(4) 0.031(2) Uani 1 1 d . . . . .
H13 H -0.4232 0.7111 0.8556 0.037 Uiso 1 1 calc R U . . .
N14 N -0.0815(7) 0.6972(4) 0.9508(4) 0.033(2) Uani 1 1 d . . . . .
N15 N -0.1892(6) 0.6870(4) 0.8605(4) 0.031(2) Uani 1 1 d . . . . .
N16 N -0.2161(7) 0.7577(3) 0.9021(3) 0.026(2) Uani 1 1 d . . . . .
C1 C 0.2776(9) 0.9690(5) 1.0535(5) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.2412(12) 1.0190(6) 1.0632(7) 0.062(5) Uani 1 1 d . . . . .
H2A H 0.1906 1.0169 1.0864 0.074 Uiso 1 1 calc R U . . .
H2B H 0.2181 1.0336 1.0302 0.074 Uiso 1 1 calc R U . . .
H2C H 0.2912 1.0391 1.0793 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3111(12) 0.9469(6) 1.1050(6) 0.059(4) Uani 1 1 d . . . . .
H3A H 0.2590 0.9442 1.1271 0.071 Uiso 1 1 calc R U . . .
H3B H 0.3593 0.9676 1.1220 0.071 Uiso 1 1 calc R U . . .
H3C H 0.3367 0.9146 1.0992 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3561(11) 0.9715(7) 1.0171(6) 0.059(4) Uani 1 1 d . . . . .
H4A H 0.4070 0.9911 1.0331 0.071 Uiso 1 1 calc R U . . .
H4B H 0.3332 0.9863 0.9842 0.071 Uiso 1 1 calc R U . . .
H4C H 0.3786 0.9386 1.0107 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4110(10) 0.9485(5) 0.8434(6) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.5073(11) 0.9365(8) 0.8693(7) 0.073(5) Uani 1 1 d . . . . .
H6A H 0.5142 0.9012 0.8725 0.088 Uiso 1 1 calc R U . . .
H6B H 0.5140 0.9513 0.9038 0.088 Uiso 1 1 calc R U . . .
H6C H 0.5553 0.9493 0.8480 0.088 Uiso 1 1 calc R U . . .
C7 C 0.4143(15) 1.0024(6) 0.8340(9) 0.086(7) Uani 1 1 d . . . . .
H7A H 0.4399 1.0188 0.8655 0.103 Uiso 1 1 calc R U . . .
H7B H 0.3514 1.0145 0.8249 0.103 Uiso 1 1 calc R U . . .
H7C H 0.4536 1.0091 0.8054 0.103 Uiso 1 1 calc R U . . .
C8 C 0.3955(13) 0.9193(7) 0.7963(6) 0.068(5) Uani 1 1 d . . . . .
H8A H 0.3372 0.9291 0.7775 0.082 Uiso 1 1 calc R U . . .
H8B H 0.3922 0.8849 0.8056 0.082 Uiso 1 1 calc R U . . .
H8C H 0.4469 0.9243 0.7740 0.082 Uiso 1 1 calc R U . . .
C9 C 0.1121(9) 0.9864(5) 0.9008(5) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.0896(13) 1.0213(6) 0.9429(6) 0.060(5) Uani 1 1 d . . . . .
H10A H 0.1468 1.0369 0.9573 0.072 Uiso 1 1 calc R U . . .
H10B H 0.0606 1.0038 0.9705 0.072 Uiso 1 1 calc R U . . .
H10C H 0.0467 1.0462 0.9284 0.072 Uiso 1 1 calc R U . . .
C11 C 0.0199(11) 0.9651(6) 0.8785(7) 0.060(4) Uani 1 1 d . . . . .
H11A H -0.0093 0.9470 0.9056 0.072 Uiso 1 1 calc R U . . .
H11B H 0.0312 0.9433 0.8497 0.072 Uiso 1 1 calc R U . . .
H11C H -0.0213 0.9915 0.8659 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1578(11) 1.0118(6) 0.8586(6) 0.054(4) Uani 1 1 d . . . . .
H12A H 0.1670 0.9889 0.8303 0.065 Uiso 1 1 calc R U . . .
H12B H 0.2180 1.0245 0.8722 0.065 Uiso 1 1 calc R U . . .
H12C H 0.1184 1.0386 0.8454 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3093(10) 0.8355(4) 0.9666(5) 0.040(3) Uani 1 1 d . . . . .
C14 C 0.3155(12) 0.8317(5) 1.0254(5) 0.052(4) Uani 1 1 d . . . . .
H14A H 0.3522 0.8588 1.0404 0.062 Uiso 1 1 calc R U . . .
H14B H 0.3453 0.8010 1.0361 0.062 Uiso 1 1 calc R U . . .
H14C H 0.2529 0.8329 1.0377 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4034(10) 0.8368(5) 0.9460(6) 0.049(4) Uani 1 1 d . . . . .
H15A H 0.4368 0.8657 0.9591 0.059 Uiso 1 1 calc R U . . .
H15B H 0.3969 0.8378 0.9080 0.059 Uiso 1 1 calc R U . . .
H15C H 0.4381 0.8077 0.9573 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2570(9) 0.7907(5) 0.9456(5) 0.039(3) Uani 1 1 d . . . . .
H16A H 0.2920 0.7615 0.9562 0.047 Uiso 1 1 calc R U . . .
H16B H 0.2496 0.7924 0.9077 0.047 Uiso 1 1 calc R U . . .
H16C H 0.1957 0.7896 0.9596 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5134(9) 0.6630(5) 0.6761(5) 0.036(3) Uani 1 1 d . . . . .
C18 C 0.5384(10) 0.6130(5) 0.6974(6) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.4828 0.5974 0.7093 0.054 Uiso 1 1 calc R U . . .
H18B H 0.5852 0.6160 0.7266 0.054 Uiso 1 1 calc R U . . .
H18C H 0.5633 0.5933 0.6701 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5981(9) 0.6853(5) 0.6544(5) 0.039(3) Uani 1 1 d . . . . .
H19A H 0.6445 0.6926 0.6829 0.047 Uiso 1 1 calc R U . . .
H19B H 0.5804 0.7153 0.6360 0.047 Uiso 1 1 calc R U . . .
H19C H 0.6243 0.6624 0.6303 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4350(9) 0.6588(5) 0.6338(5) 0.038(3) Uani 1 1 d . . . . .
H20A H 0.4191 0.6911 0.6202 0.046 Uiso 1 1 calc R U . . .
H20B H 0.3806 0.6443 0.6483 0.046 Uiso 1 1 calc R U . . .
H20C H 0.4550 0.6382 0.6057 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1108(8) 0.6734(4) 0.6108(5) 0.032(3) Uani 1 1 d . . . . .
C22 C 0.0278(9) 0.6623(6) 0.6451(5) 0.049(4) Uani 1 1 d . . . . .
H22A H 0.0154 0.6909 0.6661 0.059 Uiso 1 1 calc R U . . .
H22B H 0.0439 0.6348 0.6680 0.059 Uiso 1 1 calc R U . . .
H22C H -0.0277 0.6544 0.6227 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1307(10) 0.6300(5) 0.5801(6) 0.048(4) Uani 1 1 d . . . . .
H23A H 0.1490 0.6031 0.6036 0.057 Uiso 1 1 calc R U . . .
H23B H 0.1813 0.6371 0.5580 0.057 Uiso 1 1 calc R U . . .
H23C H 0.0751 0.6208 0.5584 0.057 Uiso 1 1 calc R U . . .
C24 C 0.0843(9) 0.7162(5) 0.5757(5) 0.042(3) Uani 1 1 d . . . . .
H24A H 0.1337 0.7222 0.5525 0.050 Uiso 1 1 calc R U . . .
H24B H 0.0756 0.7450 0.5970 0.050 Uiso 1 1 calc R U . . .
H24C H 0.0264 0.7089 0.5551 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3472(8) 0.7937(4) 0.6595(4) 0.029(3) Uani 1 1 d . . . . .
C26 C 0.4512(8) 0.7981(5) 0.6534(5) 0.033(3) Uani 1 1 d . . . . .
H26A H 0.4723 0.7700 0.6342 0.040 Uiso 1 1 calc R U . . .
H26B H 0.4846 0.7992 0.6878 0.040 Uiso 1 1 calc R U . . .
H26C H 0.4635 0.8279 0.6344 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2938(9) 0.7922(5) 0.6062(5) 0.038(3) Uani 1 1 d . . . . .
H27A H 0.2271 0.7902 0.6107 0.045 Uiso 1 1 calc R U . . .
H27B H 0.3131 0.7637 0.5871 0.045 Uiso 1 1 calc R U . . .
H27C H 0.3070 0.8216 0.5869 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3141(9) 0.8376(5) 0.6895(5) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.3470 0.8386 0.7240 0.045 Uiso 1 1 calc R U . . .
H28B H 0.2473 0.8349 0.6931 0.045 Uiso 1 1 calc R U . . .
H28C H 0.3270 0.8674 0.6706 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2734(9) 0.6419(5) 0.7720(5) 0.035(3) Uani 1 1 d . . . . .
C30 C 0.3578(14) 0.6170(10) 0.7938(11) 0.139(13) Uani 1 1 d . . . . .
H30A H 0.3826 0.5965 0.7670 0.166 Uiso 1 1 calc R U . . .
H30B H 0.3424 0.5967 0.8232 0.166 Uiso 1 1 calc R U . . .
H30C H 0.4045 0.6411 0.8056 0.166 Uiso 1 1 calc R U . . .
C31 C 0.200(2) 0.6134(12) 0.7471(14) 0.158(9) Uani 1 1 d . U . . .
H31A H 0.2267 0.5900 0.7237 0.190 Uiso 1 1 calc R U . . .
H31B H 0.1567 0.6346 0.7272 0.190 Uiso 1 1 calc R U . . .
H31C H 0.1678 0.5960 0.7735 0.190 Uiso 1 1 calc R U . . .
C32 C 0.233(2) 0.6614(8) 0.8193(9) 0.122(11) Uani 1 1 d . . . . .
H32A H 0.2434 0.6383 0.8479 0.147 Uiso 1 1 calc R U . . .
H32B H 0.1658 0.6662 0.8121 0.147 Uiso 1 1 calc R U . . .
H32C H 0.2621 0.6925 0.8290 0.147 Uiso 1 1 calc R U . . .
C33 C -0.1747(10) 0.9516(5) 0.5225(5) 0.044(3) Uani 1 1 d . . . . .
C34 C -0.2556(11) 0.9495(7) 0.5555(7) 0.062(4) Uani 1 1 d . . . . .
H34A H -0.3048 0.9711 0.5410 0.074 Uiso 1 1 calc R U . . .
H34B H -0.2359 0.9599 0.5908 0.074 Uiso 1 1 calc R U . . .
H34C H -0.2792 0.9162 0.5562 0.074 Uiso 1 1 calc R U . . .
C35 C -0.1993(10) 0.9285(6) 0.4690(5) 0.051(4) Uani 1 1 d . . . . .
H35A H -0.2496 0.9470 0.4508 0.061 Uiso 1 1 calc R U . . .
H35B H -0.2193 0.8949 0.4736 0.061 Uiso 1 1 calc R U . . .
H35C H -0.1446 0.9290 0.4487 0.061 Uiso 1 1 calc R U . . .
C36 C -0.1445(12) 1.0036(6) 0.5144(6) 0.059(4) Uani 1 1 d . . . . .
H36A H -0.1398 1.0206 0.5478 0.071 Uiso 1 1 calc R U . . .
H36B H -0.1902 1.0199 0.4906 0.071 Uiso 1 1 calc R U . . .
H36C H -0.0839 1.0038 0.4996 0.071 Uiso 1 1 calc R U . . .
C37 C -0.2953(10) 0.9402(5) 0.7386(5) 0.042(3) Uani 1 1 d . . . . .
C38 C -0.3498(13) 0.8938(6) 0.7498(8) 0.069(5) Uani 1 1 d . . . . .
H38A H -0.3064 0.8680 0.7610 0.082 Uiso 1 1 calc R U . . .
H38B H -0.3864 0.8837 0.7183 0.082 Uiso 1 1 calc R U . . .
H38C H -0.3914 0.9003 0.7774 0.082 Uiso 1 1 calc R U . . .
C39 C -0.2372(13) 0.9526(8) 0.7888(6) 0.073(6) Uani 1 1 d . . . . .
H39A H -0.1968 0.9803 0.7826 0.087 Uiso 1 1 calc R U . . .
H39B H -0.1991 0.9246 0.7998 0.087 Uiso 1 1 calc R U . . .
H39C H -0.2784 0.9610 0.8159 0.087 Uiso 1 1 calc R U . . .
C40 C -0.3576(13) 0.9808(7) 0.7240(7) 0.072(5) Uani 1 1 d . . . . .
H40A H -0.4085 0.9692 0.7000 0.086 Uiso 1 1 calc R U . . .
H40B H -0.3230 1.0061 0.7070 0.086 Uiso 1 1 calc R U . . .
H40C H -0.3830 0.9941 0.7551 0.086 Uiso 1 1 calc R U . . .
C41 C -0.1944(9) 0.8221(5) 0.6172(5) 0.034(3) Uani 1 1 d . . . . .
C42 C -0.1409(10) 0.7792(4) 0.6405(5) 0.038(3) Uani 1 1 d . . . . .
H42A H -0.1307 0.7836 0.6781 0.045 Uiso 1 1 calc R U . . .
H42B H -0.0809 0.7769 0.6252 0.045 Uiso 1 1 calc R U . . .
H42C H -0.1764 0.7494 0.6332 0.045 Uiso 1 1 calc R U . . .
C43 C -0.2936(9) 0.8234(5) 0.6373(5) 0.041(3) Uani 1 1 d . . . . .
H43A H -0.3231 0.8545 0.6280 0.050 Uiso 1 1 calc R U . . .
H43B H -0.2892 0.8197 0.6752 0.050 Uiso 1 1 calc R U . . .
H43C H -0.3309 0.7969 0.6215 0.050 Uiso 1 1 calc R U . . .
C44 C -0.2016(10) 0.8158(5) 0.5579(5) 0.041(3) Uani 1 1 d . . . . .
H44A H -0.1405 0.8212 0.5446 0.049 Uiso 1 1 calc R U . . .
H44B H -0.2460 0.8393 0.5422 0.049 Uiso 1 1 calc R U . . .
H44C H -0.2227 0.7828 0.5491 0.049 Uiso 1 1 calc R U . . .
C45 C -0.0116(11) 0.9807(5) 0.6685(5) 0.043(3) Uani 1 1 d . . . . .
C46 C 0.0612(14) 0.9672(7) 0.7102(7) 0.082(7) Uani 1 1 d . . . . .
H46A H 0.0988 0.9405 0.6980 0.098 Uiso 1 1 calc R U . . .
H46B H 0.0313 0.9569 0.7413 0.098 Uiso 1 1 calc R U . . .
H46C H 0.1010 0.9953 0.7185 0.098 Uiso 1 1 calc R U . . .
C47 C 0.0382(10) 1.0005(5) 0.6230(5) 0.042(3) Uani 1 1 d . . . . .
H47A H -0.0074 1.0085 0.5944 0.050 Uiso 1 1 calc R U . . .
H47B H 0.0814 0.9760 0.6115 0.050 Uiso 1 1 calc R U . . .
H47C H 0.0727 1.0298 0.6339 0.050 Uiso 1 1 calc R U . . .
C48 C -0.0780(13) 1.0202(6) 0.6875(8) 0.074(6) Uani 1 1 d . . . . .
H48A H -0.1020 1.0099 0.7203 0.089 Uiso 1 1 calc R U . . .
H48B H -0.1299 1.0248 0.6613 0.089 Uiso 1 1 calc R U . . .
H48C H -0.0441 1.0508 0.6927 0.089 Uiso 1 1 calc R U . . .
C49 C -0.4029(9) 0.6765(4) 0.9236(5) 0.035(3) Uani 1 1 d . . . . .
C50 C -0.4849(9) 0.7011(5) 0.9448(5) 0.042(3) Uani 1 1 d . . . . .
H50A H -0.5390 0.6979 0.9199 0.050 Uiso 1 1 calc R U . . .
H50B H -0.4709 0.7356 0.9505 0.050 Uiso 1 1 calc R U . . .
H50C H -0.4983 0.6860 0.9777 0.050 Uiso 1 1 calc R U . . .
C51 C -0.4282(10) 0.6247(5) 0.9079(5) 0.043(3) Uani 1 1 d . . . . .
H51A H -0.3739 0.6086 0.8951 0.051 Uiso 1 1 calc R U . . .
H51B H -0.4786 0.6252 0.8804 0.051 Uiso 1 1 calc R U . . .
H51C H -0.4483 0.6071 0.9380 0.051 Uiso 1 1 calc R U . . .
C52 C -0.3230(10) 0.6753(5) 0.9663(5) 0.044(3) Uani 1 1 d . . . . .
H52A H -0.2998 0.7083 0.9728 0.052 Uiso 1 1 calc R U . . .
H52B H -0.2727 0.6548 0.9550 0.052 Uiso 1 1 calc R U . . .
H52C H -0.3456 0.6619 0.9982 0.052 Uiso 1 1 calc R U . . .
C53 C 0.0063(10) 0.6881(5) 0.9795(5) 0.038(3) Uani 1 1 d . . . . .
C54 C -0.0089(10) 0.6446(5) 1.0146(5) 0.047(4) Uani 1 1 d . . . . .
H54A H -0.0215 0.6157 0.9932 0.056 Uiso 1 1 calc R U . . .
H54B H -0.0618 0.6510 1.0353 0.056 Uiso 1 1 calc R U . . .
H54C H 0.0469 0.6392 1.0377 0.056 Uiso 1 1 calc R U . . .
C55 C 0.0850(9) 0.6746(6) 0.9453(5) 0.046(4) Uani 1 1 d . . . . .
H55A H 0.0970 0.7019 0.9224 0.055 Uiso 1 1 calc R U . . .
H55B H 0.0670 0.6461 0.9243 0.055 Uiso 1 1 calc R U . . .
H55C H 0.1413 0.6673 0.9673 0.055 Uiso 1 1 calc R U . . .
C56 C 0.0352(10) 0.7323(5) 1.0135(5) 0.042(3) Uani 1 1 d . . . . .
H56A H -0.0163 0.7418 1.0341 0.051 Uiso 1 1 calc R U . . .
H56B H 0.0511 0.7594 0.9913 0.051 Uiso 1 1 calc R U . . .
H56C H 0.0892 0.7238 1.0369 0.051 Uiso 1 1 calc R U . . .
C57 C -0.1740(9) 0.6408(5) 0.8331(5) 0.038(3) Uani 1 1 d . . . . .
C58 C -0.0855(10) 0.6433(6) 0.8049(7) 0.064(5) Uani 1 1 d . . . . .
H58A H -0.0337 0.6527 0.8294 0.077 Uiso 1 1 calc R U . . .
H58B H -0.0928 0.6673 0.7770 0.077 Uiso 1 1 calc R U . . .
H58C H -0.0729 0.6114 0.7902 0.077 Uiso 1 1 calc R U . . .
C59 C -0.1618(13) 0.6002(6) 0.8759(7) 0.063(5) Uani 1 1 d . . . . .
H59A H -0.2190 0.5974 0.8939 0.076 Uiso 1 1 calc R U . . .
H59B H -0.1102 0.6087 0.9009 0.076 Uiso 1 1 calc R U . . .
H59C H -0.1486 0.5691 0.8595 0.076 Uiso 1 1 calc R U . . .
C60 C -0.2547(11) 0.6284(5) 0.7966(6) 0.050(4) Uani 1 1 d . . . . .
H60A H -0.2560 0.6500 0.7665 0.060 Uiso 1 1 calc R U . . .
H60B H -0.3122 0.6323 0.8142 0.060 Uiso 1 1 calc R U . . .
H60C H -0.2492 0.5947 0.7851 0.060 Uiso 1 1 calc R U . . .
C61 C -0.2310(8) 0.8059(4) 0.9258(5) 0.031(3) Uani 1 1 d . . . . .
C62 C -0.3331(9) 0.8124(5) 0.9321(5) 0.039(3) Uani 1 1 d . . . . .
H62A H -0.3549 0.7864 0.9540 0.047 Uiso 1 1 calc R U . . .
H62B H -0.3672 0.8112 0.8979 0.047 Uiso 1 1 calc R U . . .
H62C H -0.3435 0.8438 0.9484 0.047 Uiso 1 1 calc R U . . .
C63 C -0.1783(8) 0.8078(4) 0.9791(4) 0.031(3) Uani 1 1 d . . . . .
H63A H -0.1122 0.8019 0.9754 0.037 Uiso 1 1 calc R U . . .
H63B H -0.2025 0.7829 1.0016 0.037 Uiso 1 1 calc R U . . .
H63C H -0.1863 0.8399 0.9946 0.037 Uiso 1 1 calc R U . . .
C64 C -0.1993(9) 0.8473(4) 0.8912(5) 0.037(3) Uani 1 1 d . . . . .
H64A H -0.2347 0.8460 0.8574 0.044 Uiso 1 1 calc R U . . .
H64B H -0.1331 0.8437 0.8863 0.044 Uiso 1 1 calc R U . . .
H64C H -0.2101 0.8785 0.9078 0.044 Uiso 1 1 calc R U . . .
C66 C 0.026(3) 0.5134(16) 0.9098(14) 0.118(19) Uani 0.5 1 d D . P . .
H66A H -0.0393 0.5061 0.8977 0.142 Uiso 0.5 1 calc R U P . .
H66B H 0.0259 0.5414 0.9338 0.142 Uiso 0.5 1 calc R U P . .
C67 C 0.070(4) 0.4693(16) 0.9374(14) 0.19(4) Uani 0.5 1 d D . P . .
H67A H 0.0226 0.4445 0.9435 0.232 Uiso 0.5 1 calc R U P . .
H67B H 0.1015 0.4788 0.9712 0.232 Uiso 0.5 1 calc R U P . .
C68 C 0.140(3) 0.4501(12) 0.9009(14) 0.086(11) Uani 0.5 1 d D U P . .
H68A H 0.1270 0.4157 0.8921 0.103 Uiso 0.5 1 calc R U P . .
H68B H 0.2039 0.4526 0.9173 0.103 Uiso 0.5 1 calc R U P . .
C69 C 0.130(3) 0.4817(11) 0.8521(11) 0.13(2) Uani 0.5 1 d D . P . .
H69A H 0.1912 0.4906 0.8406 0.152 Uiso 0.5 1 calc R U P . .
H69B H 0.0946 0.4640 0.8236 0.152 Uiso 0.5 1 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ag1 Se8 2.5691(15) . ?
Ag1 Se1 2.6198(16) . ?
Ag1 Se2 2.6448(16) . ?
Ag2 Se2 2.5668(15) . ?
Ag2 Se3 2.5975(16) . ?
Ag2 Se4 2.6475(16) . ?
Ag3 Se4 2.5609(15) . ?
Ag3 Se5 2.6064(17) . ?
Ag3 Se6 2.6393(16) . ?
Ag4 Se6 2.5633(15) . ?
Ag4 Se7 2.5821(16) . ?
Ag4 Se8 2.6307(16) . ?
Se1 P1 2.154(4) . ?
Se2 P2 2.230(3) . ?
Se3 P3 2.157(3) . ?
Se4 P4 2.225(3) . ?
Se5 P5 2.146(3) . ?
Se6 P6 2.223(3) . ?
Se7 P7 2.153(3) . ?
Se8 P8 2.228(3) . ?
P1 N1 1.628(10) . ?
P1 N3 1.663(10) . ?
P1 N4 1.663(11) . ?
P1 P2 2.523(5) . ?
P2 N2 1.515(11) . ?
P2 N4 1.726(10) . ?
P2 N3 1.742(10) . ?
P3 N5 1.628(10) . ?
P3 N8 1.660(10) . ?
P3 N7 1.673(9) . ?
P3 P4 2.524(4) . ?
P4 N6 1.514(10) . ?
P4 N7 1.721(10) . ?
P4 N8 1.733(10) . ?
P5 N9 1.651(10) . ?
P5 N11 1.670(10) . ?
P5 N12 1.683(11) . ?
P5 P6 2.522(4) . ?
P6 N10 1.527(11) . ?
P6 N11 1.718(10) . ?
P6 N12 1.722(10) . ?
P7 N13 1.626(10) . ?
P7 N16 1.665(9) . ?
P7 N15 1.674(10) . ?
P7 P8 2.518(4) . ?
P8 N14 1.539(10) . ?
P8 N15 1.715(10) . ?
P8 N16 1.744(10) . ?
O65 C66 1.450(5) . ?
O65 C69 1.450(5) . ?
N1 C1 1.508(16) . ?
N1 H1 0.8800 . ?
N2 C5 1.449(17) . ?
N3 C9 1.505(15) . ?
N4 C13 1.504(16) . ?
N5 C17 1.498(15) . ?
N5 H5 0.8800 . ?
N6 C21 1.471(14) . ?
N7 C25 1.507(15) . ?
N8 C29 1.497(15) . ?
N9 C33 1.515(17) . ?
N9 H9 0.8800 . ?
N10 C37 1.471(17) . ?
N11 C41 1.506(15) . ?
N12 C45 1.471(16) . ?
N13 C49 1.498(15) . ?
N13 H13 0.8800 . ?
N14 C53 1.445(17) . ?
N15 C57 1.479(16) . ?
N16 C61 1.484(15) . ?
C1 C2 1.50(2) . ?
C1 C3 1.51(2) . ?
C1 C4 1.53(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.46(2) . ?
C5 C7 1.51(2) . ?
C5 C6 1.54(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.49(2) . ?
C9 C10 1.507(19) . ?
C9 C11 1.53(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.50(2) . ?
C13 C14 1.519(18) . ?
C13 C16 1.527(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.513(18) . ?
C17 C18 1.518(19) . ?
C17 C20 1.521(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.475(19) . ?
C21 C24 1.520(17) . ?
C21 C22 1.572(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(17) . ?
C25 C27 1.530(16) . ?
C25 C28 1.532(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.43(3) . ?
C29 C30 1.48(2) . ?
C29 C32 1.49(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.50(2) . ?
C33 C36 1.52(2) . ?
C33 C35 1.539(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.47(2) . ?
C37 C39 1.53(2) . ?
C37 C38 1.54(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.512(18) . ?
C41 C44 1.539(16) . ?
C41 C43 1.560(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.50(2) . ?
C45 C47 1.523(18) . ?
C45 C48 1.55(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.503(19) . ?
C49 C51 1.520(18) . ?
C49 C52 1.539(18) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.527(19) . ?
C53 C55 1.536(19) . ?
C53 C56 1.544(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C60 1.487(19) . ?
C57 C58 1.52(2) . ?
C57 C59 1.58(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.506(17) . ?
C61 C63 1.527(16) . ?
C61 C64 1.539(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 C67 1.526(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.528(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.530(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?

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
Se8 Ag1 Se1 134.40(6) . . ?
Se8 Ag1 Se2 108.59(5) . . ?
Se1 Ag1 Se2 116.75(5) . . ?
Se2 Ag2 Se3 137.68(5) . . ?
Se2 Ag2 Se4 103.96(5) . . ?
Se3 Ag2 Se4 117.32(5) . . ?
Se4 Ag3 Se5 135.52(6) . . ?
Se4 Ag3 Se6 107.15(5) . . ?
Se5 Ag3 Se6 116.82(5) . . ?
Se6 Ag4 Se7 138.84(5) . . ?
Se6 Ag4 Se8 101.08(5) . . ?
Se7 Ag4 Se8 118.37(5) . . ?
P1 Se1 Ag1 90.53(9) . . ?
P2 Se2 Ag2 112.94(9) . . ?
P2 Se2 Ag1 96.73(10) . . ?
Ag2 Se2 Ag1 100.38(5) . . ?
P3 Se3 Ag2 91.28(9) . . ?
P4 Se4 Ag3 111.80(9) . . ?
P4 Se4 Ag2 95.94(9) . . ?
Ag3 Se4 Ag2 100.49(5) . . ?
P5 Se5 Ag3 90.63(10) . . ?
P6 Se6 Ag4 111.69(10) . . ?
P6 Se6 Ag3 96.80(9) . . ?
Ag4 Se6 Ag3 102.74(5) . . ?
P7 Se7 Ag4 90.86(9) . . ?
P8 Se8 Ag1 110.36(9) . . ?
P8 Se8 Ag4 95.49(9) . . ?
Ag1 Se8 Ag4 103.25(5) . . ?
N1 P1 N3 115.7(6) . . ?
N1 P1 N4 115.6(5) . . ?
N3 P1 N4 85.8(5) . . ?
N1 P1 Se1 104.8(5) . . ?
N3 P1 Se1 117.6(4) . . ?
N4 P1 Se1 117.3(4) . . ?
N1 P1 P2 130.8(5) . . ?
N3 P1 P2 43.4(3) . . ?
N4 P1 P2 42.8(4) . . ?
Se1 P1 P2 124.46(15) . . ?
N2 P2 N4 114.7(6) . . ?
N2 P2 N3 115.7(5) . . ?
N4 P2 N3 81.6(5) . . ?
N2 P2 Se2 122.4(4) . . ?
N4 P2 Se2 110.2(4) . . ?
N3 P2 Se2 104.5(4) . . ?
N2 P2 P1 128.5(4) . . ?
N4 P2 P1 40.9(4) . . ?
N3 P2 P1 41.0(3) . . ?
Se2 P2 P1 108.99(15) . . ?
N5 P3 N8 115.5(5) . . ?
N5 P3 N7 114.9(5) . . ?
N8 P3 N7 85.4(5) . . ?
N5 P3 Se3 106.8(4) . . ?
N8 P3 Se3 117.1(4) . . ?
N7 P3 Se3 116.4(3) . . ?
N5 P3 P4 130.1(4) . . ?
N8 P3 P4 43.1(3) . . ?
N7 P3 P4 42.7(3) . . ?
Se3 P3 P4 123.05(15) . . ?
N6 P4 N7 115.8(5) . . ?
N6 P4 N8 114.0(5) . . ?
N7 P4 N8 81.7(5) . . ?
N6 P4 Se4 121.4(4) . . ?
N7 P4 Se4 110.9(3) . . ?
N8 P4 Se4 105.9(3) . . ?
N6 P4 P3 128.2(4) . . ?
N7 P4 P3 41.2(3) . . ?
N8 P4 P3 40.9(3) . . ?
Se4 P4 P3 110.20(14) . . ?
N9 P5 N11 115.1(5) . . ?
N9 P5 N12 115.5(5) . . ?
N11 P5 N12 85.0(5) . . ?
N9 P5 Se5 105.2(4) . . ?
N11 P5 Se5 118.1(4) . . ?
N12 P5 Se5 117.7(4) . . ?
N9 P5 P6 130.5(4) . . ?
N11 P5 P6 42.6(4) . . ?
N12 P5 P6 42.8(4) . . ?
Se5 P5 P6 124.30(15) . . ?
N10 P6 N11 116.0(5) . . ?
N10 P6 N12 114.1(6) . . ?
N11 P6 N12 82.3(5) . . ?
N10 P6 Se6 121.8(4) . . ?
N11 P6 Se6 109.4(3) . . ?
N12 P6 Se6 106.1(4) . . ?
N10 P6 P5 129.1(4) . . ?
N11 P6 P5 41.2(3) . . ?
N12 P6 P5 41.6(4) . . ?
Se6 P6 P5 109.01(15) . . ?
N13 P7 N16 114.4(5) . . ?
N13 P7 N15 116.0(5) . . ?
N16 P7 N15 85.8(5) . . ?
N13 P7 Se7 106.6(4) . . ?
N16 P7 Se7 116.3(4) . . ?
N15 P7 Se7 117.1(4) . . ?
N13 P7 P8 130.3(4) . . ?
N16 P7 P8 43.6(3) . . ?
N15 P7 P8 42.7(3) . . ?
Se7 P7 P8 123.12(16) . . ?
N14 P8 N15 113.6(5) . . ?
N14 P8 N16 116.4(5) . . ?
N15 P8 N16 82.2(5) . . ?
N14 P8 Se8 121.0(4) . . ?
N15 P8 Se8 106.8(4) . . ?
N16 P8 Se8 110.0(4) . . ?
N14 P8 P7 128.6(4) . . ?
N15 P8 P7 41.4(3) . . ?
N16 P8 P7 41.2(3) . . ?
Se8 P8 P7 110.30(14) . . ?
C66 O65 C69 108.7(17) . . ?
C1 N1 P1 134.7(10) . . ?
C1 N1 H1 112.6 . . ?
P1 N1 H1 112.6 . . ?
C5 N2 P2 144.7(10) . . ?
C9 N3 P1 133.0(9) . . ?
C9 N3 P2 128.7(8) . . ?
P1 N3 P2 95.6(5) . . ?
C13 N4 P1 132.9(9) . . ?
C13 N4 P2 129.5(9) . . ?
P1 N4 P2 96.2(5) . . ?
C17 N5 P3 135.1(8) . . ?
C17 N5 H5 112.5 . . ?
P3 N5 H5 112.5 . . ?
C21 N6 P4 141.0(9) . . ?
C25 N7 P3 129.9(7) . . ?
C25 N7 P4 132.3(7) . . ?
P3 N7 P4 96.1(5) . . ?
C29 N8 P3 133.1(8) . . ?
C29 N8 P4 128.7(8) . . ?
P3 N8 P4 96.1(5) . . ?
C33 N9 P5 132.9(9) . . ?
C33 N9 H9 113.6 . . ?
P5 N9 H9 113.6 . . ?
C37 N10 P6 139.4(9) . . ?
C41 N11 P5 131.3(8) . . ?
C41 N11 P6 130.7(8) . . ?
P5 N11 P6 96.2(5) . . ?
C45 N12 P5 131.2(9) . . ?
C45 N12 P6 131.5(9) . . ?
P5 N12 P6 95.6(5) . . ?
C49 N13 P7 135.7(9) . . ?
C49 N13 H13 112.2 . . ?
P7 N13 H13 112.2 . . ?
C53 N14 P8 137.6(9) . . ?
C57 N15 P7 131.9(8) . . ?
C57 N15 P8 131.8(8) . . ?
P7 N15 P8 95.9(5) . . ?
C61 N16 P7 132.2(8) . . ?
C61 N16 P8 131.2(8) . . ?
P7 N16 P8 95.2(5) . . ?
C2 C1 N1 108.3(11) . . ?
C2 C1 C3 108.5(12) . . ?
N1 C1 C3 107.3(12) . . ?
C2 C1 C4 110.3(14) . . ?
N1 C1 C4 111.5(11) . . ?
C3 C1 C4 110.8(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 113.9(13) . . ?
N2 C5 C7 109.4(12) . . ?
C8 C5 C7 114.4(15) . . ?
N2 C5 C6 105.3(13) . . ?
C8 C5 C6 108.9(14) . . ?
C7 C5 C6 104.2(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C10 110.9(12) . . ?
C12 C9 N3 109.1(11) . . ?
C10 C9 N3 109.3(11) . . ?
C12 C9 C11 108.8(13) . . ?
C10 C9 C11 106.9(13) . . ?
N3 C9 C11 111.8(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 N4 108.3(11) . . ?
C15 C13 C14 111.6(12) . . ?
N4 C13 C14 108.6(11) . . ?
C15 C13 C16 109.4(11) . . ?
N4 C13 C16 112.0(11) . . ?
C14 C13 C16 106.9(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C19 108.1(10) . . ?
N5 C17 C18 108.9(10) . . ?
C19 C17 C18 109.0(11) . . ?
N5 C17 C20 111.0(10) . . ?
C19 C17 C20 110.2(11) . . ?
C18 C17 C20 109.6(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C23 107.4(10) . . ?
N6 C21 C24 109.7(9) . . ?
C23 C21 C24 111.1(11) . . ?
N6 C21 C22 110.7(10) . . ?
C23 C21 C22 109.4(11) . . ?
C24 C21 C22 108.5(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 109.6(9) . . ?
N7 C25 C27 107.5(9) . . ?
C26 C25 C27 110.3(10) . . ?
N7 C25 C28 111.3(10) . . ?
C26 C25 C28 109.5(10) . . ?
C27 C25 C28 108.7(10) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 118(2) . . ?
C31 C29 C32 104(2) . . ?
C30 C29 C32 102.6(18) . . ?
C31 C29 N8 109.0(17) . . ?
C30 C29 N8 110.1(12) . . ?
C32 C29 N8 112.2(12) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N9 112.9(11) . . ?
C34 C33 C36 111.1(14) . . ?
N9 C33 C36 109.3(12) . . ?
C34 C33 C35 110.8(13) . . ?
N9 C33 C35 104.0(12) . . ?
C36 C33 C35 108.5(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 N10 108.3(12) . . ?
C40 C37 C39 109.7(14) . . ?
N10 C37 C39 111.3(12) . . ?
C40 C37 C38 111.6(14) . . ?
N10 C37 C38 109.5(11) . . ?
C39 C37 C38 106.5(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N11 C41 C42 113.6(10) . . ?
N11 C41 C44 108.2(10) . . ?
C42 C41 C44 107.7(11) . . ?
N11 C41 C43 107.6(10) . . ?
C42 C41 C43 110.0(11) . . ?
C44 C41 C43 109.7(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N12 C45 C46 111.5(11) . . ?
N12 C45 C47 110.9(10) . . ?
C46 C45 C47 107.3(14) . . ?
N12 C45 C48 106.5(12) . . ?
C46 C45 C48 111.4(14) . . ?
C47 C45 C48 109.1(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 C50 108.5(10) . . ?
N13 C49 C51 110.1(10) . . ?
C50 C49 C51 109.9(11) . . ?
N13 C49 C52 110.7(10) . . ?
C50 C49 C52 108.6(11) . . ?
C51 C49 C52 109.0(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N14 C53 C54 106.4(11) . . ?
N14 C53 C55 113.9(10) . . ?
C54 C53 C55 107.2(11) . . ?
N14 C53 C56 110.3(10) . . ?
C54 C53 C56 109.1(10) . . ?
C55 C53 C56 109.7(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N15 C57 C60 111.4(10) . . ?
N15 C57 C58 110.5(11) . . ?
C60 C57 C58 110.8(13) . . ?
N15 C57 C59 106.8(11) . . ?
C60 C57 C59 108.9(12) . . ?
C58 C57 C59 108.2(13) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N16 C61 C62 108.8(10) . . ?
N16 C61 C63 109.0(9) . . ?
C62 C61 C63 109.1(10) . . ?
N16 C61 C64 111.5(10) . . ?
C62 C61 C64 108.0(10) . . ?
C63 C61 C64 110.4(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O65 C66 C67 107.9(16) . . ?
O65 C66 H66A 110.1 . . ?
C67 C66 H66A 110.1 . . ?
O65 C66 H66B 110.1 . . ?
C67 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
C66 C67 C68 105.1(15) . . ?
C66 C67 H67A 110.7 . . ?
C68 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
C68 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C67 C68 C69 106.3(15) . . ?
C67 C68 H68A 110.5 . . ?
C69 C68 H68A 110.5 . . ?
C67 C68 H68B 110.5 . . ?
C69 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?
O65 C69 C68 106.5(15) . . ?
O65 C69 H69A 110.4 . . ?
C68 C69 H69A 110.4 . . ?
O65 C69 H69B 110.4 . . ?
C68 C69 H69B 110.4 . . ?
H69A C69 H69B 108.6 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 P1 N1 C1 -52.5(14) . . . . ?
N4 P1 N1 C1 45.7(14) . . . . ?
Se1 P1 N1 C1 176.4(12) . . . . ?
P2 P1 N1 C1 -3.0(15) . . . . ?
N4 P2 N2 C5 136.8(16) . . . . ?
N3 P2 N2 C5 -130.8(16) . . . . ?
Se2 P2 N2 C5 -1.2(19) . . . . ?
P1 P2 N2 C5 -177.3(14) . . . . ?
N1 P1 N3 C9 -74.8(12) . . . . ?
N4 P1 N3 C9 168.7(11) . . . . ?
Se1 P1 N3 C9 50.0(12) . . . . ?
P2 P1 N3 C9 162.1(14) . . . . ?
N1 P1 N3 P2 123.1(6) . . . . ?
N4 P1 N3 P2 6.6(5) . . . . ?
Se1 P1 N3 P2 -112.1(4) . . . . ?
N2 P2 N3 C9 76.9(11) . . . . ?
N4 P2 N3 C9 -169.7(11) . . . . ?
Se2 P2 N3 C9 -60.9(10) . . . . ?
P1 P2 N3 C9 -163.3(13) . . . . ?
N2 P2 N3 P1 -119.9(6) . . . . ?
N4 P2 N3 P1 -6.4(5) . . . . ?
Se2 P2 N3 P1 102.4(4) . . . . ?
N1 P1 N4 C13 69.9(13) . . . . ?
N3 P1 N4 C13 -173.6(12) . . . . ?
Se1 P1 N4 C13 -54.6(12) . . . . ?
P2 P1 N4 C13 -166.9(14) . . . . ?
N1 P1 N4 P2 -123.2(6) . . . . ?
N3 P1 N4 P2 -6.7(5) . . . . ?
Se1 P1 N4 P2 112.3(4) . . . . ?
N2 P2 N4 C13 -71.4(12) . . . . ?
N3 P2 N4 C13 174.0(11) . . . . ?
Se2 P2 N4 C13 71.6(11) . . . . ?
P1 P2 N4 C13 167.6(13) . . . . ?
N2 P2 N4 P1 121.0(6) . . . . ?
N3 P2 N4 P1 6.4(5) . . . . ?
Se2 P2 N4 P1 -96.0(4) . . . . ?
N8 P3 N5 C17 50.2(13) . . . . ?
N7 P3 N5 C17 -46.8(13) . . . . ?
Se3 P3 N5 C17 -177.5(11) . . . . ?
P4 P3 N5 C17 1.3(14) . . . . ?
N7 P4 N6 C21 -135.9(13) . . . . ?
N8 P4 N6 C21 131.9(13) . . . . ?
Se4 P4 N6 C21 3.4(15) . . . . ?
P3 P4 N6 C21 177.2(11) . . . . ?
N5 P3 N7 C25 -70.9(11) . . . . ?
N8 P3 N7 C25 173.1(10) . . . . ?
Se3 P3 N7 C25 55.0(11) . . . . ?
P4 P3 N7 C25 166.1(12) . . . . ?
N5 P3 N7 P4 123.0(5) . . . . ?
N8 P3 N7 P4 7.0(5) . . . . ?
Se3 P3 N7 P4 -111.1(4) . . . . ?
N6 P4 N7 C25 75.0(11) . . . . ?
N8 P4 N7 C25 -172.3(11) . . . . ?
Se4 P4 N7 C25 -68.4(10) . . . . ?
P3 P4 N7 C25 -165.6(13) . . . . ?
N6 P4 N7 P3 -119.4(6) . . . . ?
N8 P4 N7 P3 -6.7(5) . . . . ?
Se4 P4 N7 P3 97.2(4) . . . . ?
N5 P3 N8 C29 73.7(12) . . . . ?
N7 P3 N8 C29 -170.8(11) . . . . ?
Se3 P3 N8 C29 -53.5(12) . . . . ?
P4 P3 N8 C29 -163.9(13) . . . . ?
N5 P3 N8 P4 -122.4(5) . . . . ?
N7 P3 N8 P4 -6.9(5) . . . . ?
Se3 P3 N8 P4 110.4(4) . . . . ?
N6 P4 N8 C29 -73.7(11) . . . . ?
N7 P4 N8 C29 171.7(10) . . . . ?
Se4 P4 N8 C29 62.3(10) . . . . ?
P3 P4 N8 C29 165.0(12) . . . . ?
N6 P4 N8 P3 121.3(5) . . . . ?
N7 P4 N8 P3 6.8(5) . . . . ?
Se4 P4 N8 P3 -102.7(4) . . . . ?
N11 P5 N9 C33 47.2(14) . . . . ?
N12 P5 N9 C33 -49.5(14) . . . . ?
Se5 P5 N9 C33 178.9(11) . . . . ?
P6 P5 N9 C33 -0.8(15) . . . . ?
N11 P6 N10 C37 134.7(14) . . . . ?
N12 P6 N10 C37 -132.2(14) . . . . ?
Se6 P6 N10 C37 -2.9(17) . . . . ?
P5 P6 N10 C37 -178.4(12) . . . . ?
N9 P5 N11 C41 71.0(11) . . . . ?
N12 P5 N11 C41 -173.1(11) . . . . ?
Se5 P5 N11 C41 -54.3(11) . . . . ?
P6 P5 N11 C41 -165.6(13) . . . . ?
N9 P5 N11 P6 -123.4(6) . . . . ?
N12 P5 N11 P6 -7.5(5) . . . . ?
Se5 P5 N11 P6 111.3(4) . . . . ?
N10 P6 N11 C41 -73.8(11) . . . . ?
N12 P6 N11 C41 173.1(11) . . . . ?
Se6 P6 N11 C41 68.8(10) . . . . ?
P5 P6 N11 C41 165.7(13) . . . . ?
N10 P6 N11 P5 120.5(6) . . . . ?
N12 P6 N11 P5 7.4(5) . . . . ?
Se6 P6 N11 P5 -97.0(4) . . . . ?
N9 P5 N12 C45 -71.0(13) . . . . ?
N11 P5 N12 C45 173.6(12) . . . . ?
Se5 P5 N12 C45 54.4(12) . . . . ?
P6 P5 N12 C45 166.1(14) . . . . ?
N9 P5 N12 P6 122.9(6) . . . . ?
N11 P5 N12 P6 7.5(5) . . . . ?
Se5 P5 N12 P6 -111.7(4) . . . . ?
N10 P6 N12 C45 71.5(13) . . . . ?
N11 P6 N12 C45 -173.3(12) . . . . ?
Se6 P6 N12 C45 -65.3(12) . . . . ?
P5 P6 N12 C45 -166.0(15) . . . . ?
N10 P6 N12 P5 -122.5(6) . . . . ?
N11 P6 N12 P5 -7.3(5) . . . . ?
Se6 P6 N12 P5 100.7(4) . . . . ?
N16 P7 N13 C49 -50.3(13) . . . . ?
N15 P7 N13 C49 47.4(13) . . . . ?
Se7 P7 N13 C49 179.8(11) . . . . ?
P8 P7 N13 C49 -1.4(14) . . . . ?
N15 P8 N14 C53 129.0(13) . . . . ?
N16 P8 N14 C53 -138.0(13) . . . . ?
Se8 P8 N14 C53 -0.1(15) . . . . ?
P7 P8 N14 C53 174.7(11) . . . . ?
N13 P7 N15 C57 64.2(13) . . . . ?
N16 P7 N15 C57 179.4(12) . . . . ?
Se7 P7 N15 C57 -63.1(12) . . . . ?
P8 P7 N15 C57 -173.5(14) . . . . ?
N13 P7 N15 P8 -122.2(5) . . . . ?
N16 P7 N15 P8 -7.0(5) . . . . ?
Se7 P7 N15 P8 110.5(4) . . . . ?
N14 P8 N15 C57 -64.2(13) . . . . ?
N16 P8 N15 C57 -179.7(12) . . . . ?
Se8 P8 N15 C57 71.7(12) . . . . ?
P7 P8 N15 C57 173.5(14) . . . . ?
N14 P8 N15 P7 122.2(6) . . . . ?
N16 P8 N15 P7 6.8(5) . . . . ?
Se8 P8 N15 P7 -101.8(4) . . . . ?
N13 P7 N16 C61 -69.3(12) . . . . ?
N15 P7 N16 C61 174.0(11) . . . . ?
Se7 P7 N16 C61 55.7(11) . . . . ?
P8 P7 N16 C61 167.1(13) . . . . ?
N13 P7 N16 P8 123.6(5) . . . . ?
N15 P7 N16 P8 6.9(5) . . . . ?
Se7 P7 N16 P8 -111.4(4) . . . . ?
N14 P8 N16 C61 73.4(11) . . . . ?
N15 P8 N16 C61 -174.0(11) . . . . ?
Se8 P8 N16 C61 -68.9(10) . . . . ?
P7 P8 N16 C61 -167.3(13) . . . . ?
N14 P8 N16 P7 -119.3(5) . . . . ?
N15 P8 N16 P7 -6.8(5) . . . . ?
Se8 P8 N16 P7 98.3(4) . . . . ?
P1 N1 C1 C2 114.1(14) . . . . ?
P1 N1 C1 C3 -129.0(13) . . . . ?
P1 N1 C1 C4 -7(2) . . . . ?
P2 N2 C5 C8 -12(2) . . . . ?
P2 N2 C5 C7 117.5(19) . . . . ?
P2 N2 C5 C6 -131.1(17) . . . . ?
P1 N3 C9 C12 170.9(10) . . . . ?
P2 N3 C9 C12 -32.1(15) . . . . ?
P1 N3 C9 C10 49.5(16) . . . . ?
P2 N3 C9 C10 -153.6(11) . . . . ?
P1 N3 C9 C11 -68.6(16) . . . . ?
P2 N3 C9 C11 88.3(14) . . . . ?
P1 N4 C13 C15 -156.1(10) . . . . ?
P2 N4 C13 C15 40.8(15) . . . . ?
P1 N4 C13 C14 -34.8(17) . . . . ?
P2 N4 C13 C14 162.2(10) . . . . ?
P1 N4 C13 C16 83.1(14) . . . . ?
P2 N4 C13 C16 -79.9(14) . . . . ?
P3 N5 C17 C19 130.5(11) . . . . ?
P3 N5 C17 C18 -111.3(12) . . . . ?
P3 N5 C17 C20 9.5(18) . . . . ?
P4 N6 C21 C23 -162.0(12) . . . . ?
P4 N6 C21 C24 77.1(16) . . . . ?
P4 N6 C21 C22 -42.7(18) . . . . ?
P3 N7 C25 C26 37.5(14) . . . . ?
P4 N7 C25 C26 -161.3(8) . . . . ?
P3 N7 C25 C27 157.3(9) . . . . ?
P4 N7 C25 C27 -41.5(14) . . . . ?
P3 N7 C25 C28 -83.7(12) . . . . ?
P4 N7 C25 C28 77.5(12) . . . . ?
P3 N8 C29 C31 -165.6(17) . . . . ?
P4 N8 C29 C31 35(2) . . . . ?
P3 N8 C29 C30 -34(2) . . . . ?
P4 N8 C29 C30 166.6(17) . . . . ?
P3 N8 C29 C32 79.6(19) . . . . ?
P4 N8 C29 C32 -79.7(18) . . . . ?
P5 N9 C33 C34 -17(2) . . . . ?
P5 N9 C33 C36 106.8(14) . . . . ?
P5 N9 C33 C35 -137.5(11) . . . . ?
P6 N10 C37 C40 163.6(14) . . . . ?
P6 N10 C37 C39 43(2) . . . . ?
P6 N10 C37 C38 -74.5(18) . . . . ?
P5 N11 C41 C42 82.7(13) . . . . ?
P6 N11 C41 C42 -78.3(13) . . . . ?
P5 N11 C41 C44 -36.8(15) . . . . ?
P6 N11 C41 C44 162.2(9) . . . . ?
P5 N11 C41 C43 -155.2(9) . . . . ?
P6 N11 C41 C43 43.8(14) . . . . ?
P5 N12 C45 C46 -96.3(15) . . . . ?
P6 N12 C45 C46 65.1(18) . . . . ?
P5 N12 C45 C47 23.3(17) . . . . ?
P6 N12 C45 C47 -175.4(9) . . . . ?
P5 N12 C45 C48 141.9(12) . . . . ?
P6 N12 C45 C48 -56.7(16) . . . . ?
P7 N13 C49 C50 131.7(12) . . . . ?
P7 N13 C49 C51 -108.0(13) . . . . ?
P7 N13 C49 C52 12.6(17) . . . . ?
P8 N14 C53 C54 -157.9(11) . . . . ?
P8 N14 C53 C55 -40.0(19) . . . . ?
P8 N14 C53 C56 83.9(16) . . . . ?
P7 N15 C57 C60 0.7(18) . . . . ?
P8 N15 C57 C60 -170.7(10) . . . . ?
P7 N15 C57 C58 124.4(12) . . . . ?
P8 N15 C57 C58 -47.0(17) . . . . ?
P7 N15 C57 C59 -118.1(12) . . . . ?
P8 N15 C57 C59 70.5(15) . . . . ?
P7 N16 C61 C62 35.8(15) . . . . ?
P8 N16 C61 C62 -161.4(9) . . . . ?
P7 N16 C61 C63 154.7(9) . . . . ?
P8 N16 C61 C63 -42.5(14) . . . . ?
P7 N16 C61 C64 -83.2(13) . . . . ?
P8 N16 C61 C64 79.6(12) . . . . ?
C69 O65 C66 C67 22(5) . . . . ?
O65 C66 C67 C68 -11(6) . . . . ?
C66 C67 C68 C69 -3(6) . . . . ?
C66 O65 C69 C68 -24(4) . . . . ?
C67 C68 C69 O65 17(5) . . . . ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 1042703'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-08
_audit_creation_method           'by CrystalStructure 4.1'

_chemical_formula_sum            'C48 H111 Au3 N12 P6 Se6'
_chemical_formula_moiety         'C48 H111 Au3 N12 P6 Se6'
_chemical_formula_weight         2106.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_Int_Tables_number      176
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
#------------------------------------------------------------------------------
_cell_length_a                   20.606(2)
_cell_length_b                   20.606(2)
_cell_length_c                   10.6403(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     3912.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2028.00
_exptl_absorpt_coefficient_mu    8.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.773

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            53212
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2519
_reflns_number_gt                2193
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1676
_refine_ls_number_restraints     24
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2519
_refine_ls_number_parameters     137
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0800P)²+65.7925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.63
_refine_diff_density_min         -3.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_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_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_2
_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_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_2
_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 . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_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

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14
_database_code_depnum_ccdc_archive 'CCDC 1042704'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_14                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE:  No discrete solvent observed that aided refinement.
;
_vrf_PLAT971_14                  
;
PROBLEM: Check Calcd Residual Density  0.79A From     Au1       3.68 eA-3  
RESPONSE: Anisiotropy, probably due to poor crystal.
;
# end Validation Reply Form

_audit_creation_date             2014-02-03
_audit_creation_method           'by CrystalStructure 4.1'


_chemical_formula_sum            'C64 H146 Au6 N16 P8 S8'
_chemical_formula_moiety         'C64 H146 Au6 N16 P8 S8'
_chemical_formula_weight         2826.03
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,-Y,1/2+Z
4 1/2-X,1/2-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,+Y,1/2-Z
8 1/2+X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.316(4)
_cell_length_b                   18.931(2)
_cell_length_c                   17.846(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     10580(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27331
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5456.00
_exptl_absorpt_coefficient_mu    8.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_T_max  0.422

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            134200
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             9658
_reflns_number_gt                8747
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.1105
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9658
_refine_ls_number_parameters     484
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0593P)²+121.7877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.015
_refine_diff_density_max         3.81
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.51712(2) 0.59069(2) 0.32470(2) 0.02409(9) Uani 1 8 0 d . . .
Au2 Au 0.70757(2) 0.56025(2) 0.20017(2) 0.02670(9) Uani 1 8 0 d . . .
Au3 Au 0.67552(2) 0.61813(2) 0.05400(2) 0.02672(9) Uani 1 8 0 d . . .
S1 S 0.56635(6) 0.50516(11) 0.29658(10) 0.0281(4) Uani 1 8 0 d . . .
S2 S 0.52646(6) 0.67317(11) 0.12095(11) 0.0286(4) Uani 1 8 0 d . . .
S3 S 0.73817(6) 0.56077(11) 0.02841(11) 0.0301(4) Uani 1 8 0 d . . .
S4 S 0.86046(7) 0.62759(14) -0.07742(13) 0.0434(5) Uani 1 8 0 d . . .
P1 P 0.60871(6) 0.54266(10) 0.21975(10) 0.0218(4) Uani 1 8 0 d . . .
P2 P 0.58702(6) 0.63358(10) 0.12375(10) 0.0227(4) Uani 1 8 0 d . . .
P3 P 0.78304(6) 0.60377(11) 0.09721(11) 0.0274(4) Uani 1 8 0 d . . .
P4 P 0.85136(6) 0.63562(12) 0.02917(12) 0.0318(4) Uani 1 8 0 d . . .
N1 N 0.65434(17) 0.5037(3) 0.2291(3) 0.0237(13) Uani 1 8 0 d . . .
N2 N 0.61682(18) 0.6693(3) 0.0612(3) 0.0243(13) Uani 1 8 0 d . . .
N3 N 0.60932(19) 0.6309(3) 0.2106(3) 0.0220(12) Uani 1 8 0 d . . .
N4 N 0.58948(18) 0.5455(3) 0.1306(3) 0.0230(13) Uani 1 8 0 d . . .
N5 N 0.7665(2) 0.6070(4) 0.1817(4) 0.0299(15) Uani 1 8 0 d . . .
N6 N 0.8930(2) 0.6662(4) 0.0746(4) 0.0368(16) Uani 1 8 0 d . . .
N7 N 0.8307(2) 0.5654(4) 0.0772(4) 0.0299(14) Uani 1 8 0 d . . .
N8 N 0.8064(2) 0.6770(4) 0.0617(4) 0.0305(14) Uani 1 8 0 d . . .
C1 C 0.6644(3) 0.4369(5) 0.2743(4) 0.0310(17) Uani 1 8 0 d . . .
C2 C 0.6327(3) 0.3777(5) 0.2618(5) 0.0367(19) Uani 1 8 0 d . . .
C3 C 0.6687(3) 0.4553(5) 0.3569(5) 0.0377(19) Uani 1 8 0 d . . .
C4 C 0.7077(3) 0.4084(5) 0.2464(6) 0.041(2) Uani 1 8 0 d . . .
C5 C 0.6060(2) 0.7266(4) 0.0059(4) 0.0297(17) Uani 1 8 0 d . . .
C6 C 0.5894(3) 0.7933(5) 0.0442(5) 0.0369(19) Uani 1 8 0 d . . .
C7 C 0.6477(3) 0.7463(5) -0.0337(5) 0.0356(19) Uani 1 8 0 d . . .
C8 C 0.5744(3) 0.6998(5) -0.0538(4) 0.0355(19) Uani 1 8 0 d . . .
C9 C 0.6222(2) 0.6908(4) 0.2628(4) 0.0273(16) Uani 1 8 0 d . . .
C10 C 0.6368(3) 0.6600(5) 0.3368(4) 0.0327(18) Uani 1 8 0 d . . .
C11 C 0.5844(3) 0.7401(5) 0.2746(5) 0.0341(18) Uani 1 8 0 d . . .
C12 C 0.6587(3) 0.7324(4) 0.2258(5) 0.0316(17) Uani 1 8 0 d . . .
C13 C 0.5787(2) 0.4877(4) 0.0756(4) 0.0253(15) Uani 1 8 0 d . . .
C14 C 0.6200(3) 0.4495(5) 0.0534(5) 0.0317(18) Uani 1 8 0 d . . .
C15 C 0.5469(3) 0.4364(4) 0.1118(5) 0.0319(17) Uani 1 8 0 d . . .
C16 C 0.5591(3) 0.5199(5) 0.0064(4) 0.0344(18) Uani 1 8 0 d . . .
C17 C 0.7906(3) 0.6317(5) 0.2512(5) 0.040(2) Uani 1 8 0 d . . .
C18 C 0.7659(3) 0.6904(6) 0.2885(5) 0.049(2) Uani 1 8 0 d . . .
C19 C 0.7941(3) 0.5707(7) 0.3062(5) 0.053(3) Uani 1 8 0 d . . .
C20 C 0.8357(3) 0.6592(6) 0.2339(5) 0.045(2) Uani 1 8 0 d . . .
C21 C 0.9372(3) 0.6902(6) 0.0527(6) 0.045(2) Uani 1 8 0 d . . .
C22 C 0.9576(3) 0.7135(7) 0.1264(7) 0.061(3) Uani 1 8 0 d . . .
C23 C 0.9628(3) 0.6293(6) 0.0178(8) 0.063(3) Uani 1 8 0 d . . .
C24 C 0.9355(3) 0.7506(6) -0.0018(6) 0.049(2) Uani 1 8 0 d . . .
C25 C 0.8432(3) 0.4892(4) 0.0758(5) 0.0356(19) Uani 1 8 0 d . . .
C26 C 0.8222(3) 0.4512(5) 0.1406(6) 0.051(2) Uani 1 8 0 d . . .
C27 C 0.8922(3) 0.4868(6) 0.0855(7) 0.055(3) Uani 1 8 0 d . . .
C28 C 0.8302(3) 0.4561(5) 0.0017(6) 0.046(2) Uani 1 8 0 d . . .
C29 C 0.7872(3) 0.7452(5) 0.0371(5) 0.0348(18) Uani 1 8 0 d . . .
C30 C 0.7532(3) 0.7673(5) 0.0948(5) 0.0387(19) Uani 1 8 0 d . . .
C31 C 0.7672(3) 0.7392(5) -0.0397(5) 0.042(2) Uani 1 8 0 d . . .
C32 C 0.8224(3) 0.8008(5) 0.0374(6) 0.045(2) Uani 1 8 0 d . . .
H2A H 0.6433 0.33439 0.28528 0.0440 Uiso 1 8 0 calc R . .
H2B H 0.62899 0.36993 0.20789 0.0440 Uiso 1 8 0 calc R . .
H2C H 0.60513 0.39058 0.2841 0.0440 Uiso 1 8 0 calc R . .
H3A H 0.64053 0.46736 0.37726 0.0452 Uiso 1 8 0 calc R . .
H3B H 0.68792 0.49578 0.3625 0.0452 Uiso 1 8 0 calc R . .
H3C H 0.68032 0.4147 0.38408 0.0452 Uiso 1 8 0 calc R . .
H4A H 0.7302 0.44275 0.25796 0.0492 Uiso 1 8 0 calc R . .
H4B H 0.70642 0.40094 0.19214 0.0492 Uiso 1 8 0 calc R . .
H4C H 0.71403 0.36357 0.27146 0.0492 Uiso 1 8 0 calc R . .
H6A H 0.56215 0.78294 0.06895 0.0443 Uiso 1 8 0 calc R . .
H6B H 0.58515 0.83044 0.00671 0.0443 Uiso 1 8 0 calc R . .
H6C H 0.61016 0.8093 0.08162 0.0443 Uiso 1 8 0 calc R . .
H6 H 0.88854 0.66927 0.12319 0.0442 Uiso 1 8 0 calc R . .
H7A H 0.66856 0.76269 0.00334 0.0427 Uiso 1 8 0 calc R . .
H7B H 0.64219 0.78404 -0.07006 0.0427 Uiso 1 8 0 calc R . .
H7C H 0.65903 0.70481 -0.05985 0.0427 Uiso 1 8 0 calc R . .
H8A H 0.58647 0.6584 -0.079 0.0426 Uiso 1 8 0 calc R . .
H8B H 0.56926 0.73723 -0.09069 0.0426 Uiso 1 8 0 calc R . .
H8C H 0.54742 0.68689 -0.02969 0.0426 Uiso 1 8 0 calc R . .
H10A H 0.64574 0.69829 0.37034 0.0392 Uiso 1 8 0 calc R . .
H10B H 0.66094 0.62804 0.32819 0.0392 Uiso 1 8 0 calc R . .
H10C H 0.61326 0.63377 0.35989 0.0392 Uiso 1 8 0 calc R . .
H11A H 0.56042 0.71349 0.29589 0.0409 Uiso 1 8 0 calc R . .
H11B H 0.57577 0.76052 0.22641 0.0409 Uiso 1 8 0 calc R . .
H11C H 0.59252 0.77809 0.30906 0.0409 Uiso 1 8 0 calc R . .
H12A H 0.66913 0.76859 0.26053 0.0380 Uiso 1 8 0 calc R . .
H12B H 0.64828 0.75503 0.17994 0.0380 Uiso 1 8 0 calc R . .
H12C H 0.68209 0.7 0.2133 0.0380 Uiso 1 8 0 calc R . .
H14A H 0.61345 0.41204 0.01732 0.0380 Uiso 1 8 0 calc R . .
H14B H 0.6332 0.42882 0.09809 0.0380 Uiso 1 8 0 calc R . .
H14C H 0.63984 0.48335 0.03057 0.0380 Uiso 1 8 0 calc R . .
H15A H 0.52293 0.46307 0.13282 0.0383 Uiso 1 8 0 calc R . .
H15B H 0.56123 0.41007 0.15191 0.0383 Uiso 1 8 0 calc R . .
H15C H 0.53634 0.40331 0.07392 0.0383 Uiso 1 8 0 calc R . .
H16A H 0.53311 0.54571 0.02033 0.0413 Uiso 1 8 0 calc R . .
H16B H 0.55182 0.48246 -0.02927 0.0413 Uiso 1 8 0 calc R . .
H16C H 0.57947 0.55256 -0.0167 0.0413 Uiso 1 8 0 calc R . .
H18A H 0.73758 0.67304 0.30277 0.0583 Uiso 1 8 0 calc R . .
H18B H 0.76289 0.73003 0.25364 0.0583 Uiso 1 8 0 calc R . .
H18C H 0.78125 0.70611 0.33338 0.0583 Uiso 1 8 0 calc R . .
H19A H 0.8123 0.58459 0.34831 0.0641 Uiso 1 8 0 calc R . .
H19B H 0.80654 0.52969 0.28087 0.0641 Uiso 1 8 0 calc R . .
H19C H 0.76556 0.55858 0.3248 0.0641 Uiso 1 8 0 calc R . .
H20A H 0.83387 0.69881 0.19861 0.0536 Uiso 1 8 0 calc R . .
H20B H 0.85278 0.62124 0.21161 0.0536 Uiso 1 8 0 calc R . .
H20C H 0.84932 0.67522 0.28035 0.0536 Uiso 1 8 0 calc R . .
H22A H 0.98558 0.73479 0.11621 0.0735 Uiso 1 8 0 calc R . .
H22B H 0.96125 0.67248 0.15921 0.0735 Uiso 1 8 0 calc R . .
H22C H 0.93919 0.74834 0.15097 0.0735 Uiso 1 8 0 calc R . .
H23A H 0.94806 0.61227 -0.02718 0.0758 Uiso 1 8 0 calc R . .
H23B H 0.96532 0.59068 0.05406 0.0758 Uiso 1 8 0 calc R . .
H23C H 0.99137 0.64611 0.00411 0.0758 Uiso 1 8 0 calc R . .
H24A H 0.922 0.73484 -0.04847 0.0591 Uiso 1 8 0 calc R . .
H24B H 0.96451 0.76714 -0.01238 0.0591 Uiso 1 8 0 calc R . .
H24C H 0.91875 0.78933 0.01985 0.0591 Uiso 1 8 0 calc R . .
H26A H 0.8322 0.47152 0.18797 0.0614 Uiso 1 8 0 calc R . .
H26B H 0.82967 0.40094 0.13882 0.0614 Uiso 1 8 0 calc R . .
H26C H 0.79114 0.45646 0.13703 0.0614 Uiso 1 8 0 calc R . .
H27A H 0.90594 0.5091 0.04224 0.0656 Uiso 1 8 0 calc R . .
H27B H 0.9016 0.43747 0.08925 0.0656 Uiso 1 8 0 calc R . .
H27C H 0.90027 0.51211 0.1313 0.0656 Uiso 1 8 0 calc R . .
H28A H 0.79896 0.45538 -0.00205 0.0557 Uiso 1 8 0 calc R . .
H28B H 0.84112 0.40762 -0.00083 0.0557 Uiso 1 8 0 calc R . .
H28C H 0.84205 0.48379 -0.03969 0.0557 Uiso 1 8 0 calc R . .
H30A H 0.73099 0.73097 0.09758 0.0464 Uiso 1 8 0 calc R . .
H30B H 0.7404 0.81229 0.07949 0.0464 Uiso 1 8 0 calc R . .
H30C H 0.76661 0.77282 0.14408 0.0464 Uiso 1 8 0 calc R . .
H31A H 0.7896 0.73229 -0.07728 0.0499 Uiso 1 8 0 calc R . .
H31B H 0.75135 0.78258 -0.05102 0.0499 Uiso 1 8 0 calc R . .
H31C H 0.74757 0.69885 -0.04066 0.0499 Uiso 1 8 0 calc R . .
H32A H 0.83478 0.80413 0.08766 0.0542 Uiso 1 8 0 calc R . .
H32B H 0.81038 0.84663 0.02303 0.0542 Uiso 1 8 0 calc R . .
H32C H 0.84466 0.7873 0.00151 0.0542 Uiso 1 8 0 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 Au1 2.8737(7) yes . 7_655
Au1 S1 2.291(2) yes . .
Au1 S2 2.289(2) yes . 7_655
Au2 N1 2.047(6) yes . .
Au2 N5 2.073(6) yes . .
Au3 S3 2.288(2) yes . .
Au3 N2 2.082(6) yes . .
S1 P1 2.036(3) yes . .
S2 P2 2.040(3) yes . .
S3 P3 2.036(3) yes . .
S4 P4 1.929(3) yes . .
P1 P2 2.522(3) yes . .
P1 N1 1.617(6) yes . .
P1 N3 1.678(6) yes . .
P1 N4 1.701(6) yes . .
P2 N2 1.604(6) yes . .
P2 N3 1.700(6) yes . .
P2 N4 1.674(7) yes . .
P3 P4 2.533(3) yes . .
P3 N5 1.596(7) yes . .
P3 N7 1.698(7) yes . .
P3 N8 1.690(7) yes . .
P4 N6 1.642(7) yes . .
P4 N7 1.709(7) yes . .
P4 N8 1.712(7) yes . .
N1 C1 1.532(10) yes . .
N2 C5 1.506(10) yes . .
N3 C9 1.522(10) yes . .
N4 C13 1.509(10) yes . .
N5 C17 1.525(11) yes . .
N6 C21 1.508(11) yes . .
N7 C25 1.495(11) yes . .
N8 C29 1.491(11) yes . .
C1 C2 1.513(12) yes . .
C1 C3 1.520(12) yes . .
C1 C4 1.543(12) yes . .
C5 C6 1.528(12) yes . .
C5 C7 1.530(11) yes . .
C5 C8 1.541(11) yes . .
C9 C10 1.516(11) yes . .
C9 C11 1.523(11) yes . .
C9 C12 1.538(11) yes . .
C13 C14 1.533(11) yes . .
C13 C15 1.534(11) yes . .
C13 C16 1.508(11) yes . .
C17 C18 1.508(14) yes . .
C17 C19 1.519(15) yes . .
C17 C20 1.537(12) yes . .
C21 C22 1.527(15) yes . .
C21 C23 1.536(15) yes . .
C21 C24 1.503(15) yes . .
C25 C26 1.512(14) yes . .
C25 C27 1.546(12) yes . .
C25 C28 1.520(14) yes . .
C29 C30 1.538(12) yes . .
C29 C31 1.512(12) yes . .
C29 C32 1.525(13) yes . .
N6 H6 0.880 no . .
C2 H2A 0.980 no . .
C2 H2B 0.980 no . .
C2 H2C 0.980 no . .
C3 H3A 0.980 no . .
C3 H3B 0.980 no . .
C3 H3C 0.980 no . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 0.980 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .

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_2
_geom_angle_site_symmetry_3
Au1 Au1 S1 92.74(5) yes 7_655 . .
Au1 Au1 S2 99.82(5) yes 7_655 . 7_655
S1 Au1 S2 167.37(7) yes . . 7_655
N1 Au2 N5 171.1(2) yes . . .
S3 Au3 N2 171.97(17) yes . . .
Au1 S1 P1 109.85(10) yes . . .
Au1 S2 P2 107.05(10) yes 7_655 . .
Au3 S3 P3 106.36(10) yes . . .
S1 P1 P2 121.34(11) yes . . .
S1 P1 N1 110.3(2) yes . . .
S1 P1 N3 114.8(2) yes . . .
S1 P1 N4 114.2(2) yes . . .
P2 P1 N1 128.3(2) yes . . .
P2 P1 N3 42.1(2) yes . . .
P2 P1 N4 41.3(2) yes . . .
N1 P1 N3 117.0(3) yes . . .
N1 P1 N4 115.1(3) yes . . .
N3 P1 N4 83.2(3) yes . . .
S2 P2 P1 121.19(11) yes . . .
S2 P2 N2 111.7(2) yes . . .
S2 P2 N3 114.5(2) yes . . .
S2 P2 N4 114.2(2) yes . . .
P1 P2 N2 127.1(2) yes . . .
P1 P2 N3 41.4(2) yes . . .
P1 P2 N4 42.1(2) yes . . .
N2 P2 N3 114.0(3) yes . . .
N2 P2 N4 116.4(3) yes . . .
N3 P2 N4 83.4(3) yes . . .
S3 P3 P4 112.90(11) yes . . .
S3 P3 N5 111.2(3) yes . . .
S3 P3 N7 108.0(3) yes . . .
S3 P3 N8 113.6(2) yes . . .
P4 P3 N5 135.9(3) yes . . .
P4 P3 N7 42.1(2) yes . . .
P4 P3 N8 42.2(2) yes . . .
N5 P3 N7 120.0(3) yes . . .
N5 P3 N8 117.6(4) yes . . .
N7 P3 N8 83.8(3) yes . . .
S4 P4 P3 125.35(12) yes . . .
S4 P4 N6 113.4(3) yes . . .
S4 P4 N7 119.3(3) yes . . .
S4 P4 N8 119.5(3) yes . . .
P3 P4 N6 121.2(3) yes . . .
P3 P4 N7 41.8(2) yes . . .
P3 P4 N8 41.6(2) yes . . .
N6 P4 N7 109.1(4) yes . . .
N6 P4 N8 109.0(4) yes . . .
N7 P4 N8 82.8(3) yes . . .
Au2 N1 P1 117.1(3) yes . . .
Au2 N1 C1 113.4(4) yes . . .
P1 N1 C1 127.7(5) yes . . .
Au3 N2 P2 111.1(3) yes . . .
Au3 N2 C5 119.5(4) yes . . .
P2 N2 C5 129.0(5) yes . . .
P1 N3 P2 96.5(3) yes . . .
P1 N3 C9 133.3(5) yes . . .
P2 N3 C9 130.1(5) yes . . .
P1 N4 P2 96.7(3) yes . . .
P1 N4 C13 131.7(5) yes . . .
P2 N4 C13 131.6(5) yes . . .
Au2 N5 P3 115.0(4) yes . . .
Au2 N5 C17 116.3(5) yes . . .
P3 N5 C17 128.3(5) yes . . .
P4 N6 C21 135.0(6) yes . . .
P3 N7 P4 96.0(4) yes . . .
P3 N7 C25 130.3(5) yes . . .
P4 N7 C25 130.0(5) yes . . .
P3 N8 P4 96.2(4) yes . . .
P3 N8 C29 130.2(5) yes . . .
P4 N8 C29 128.9(5) yes . . .
N1 C1 C2 113.5(6) yes . . .
N1 C1 C3 109.8(7) yes . . .
N1 C1 C4 107.3(6) yes . . .
C2 C1 C3 111.8(7) yes . . .
C2 C1 C4 105.7(7) yes . . .
C3 C1 C4 108.3(7) yes . . .
N2 C5 C6 112.2(6) yes . . .
N2 C5 C7 106.7(6) yes . . .
N2 C5 C8 111.1(6) yes . . .
C6 C5 C7 107.3(7) yes . . .
C6 C5 C8 111.2(7) yes . . .
C7 C5 C8 108.0(6) yes . . .
N3 C9 C10 109.1(6) yes . . .
N3 C9 C11 109.6(6) yes . . .
N3 C9 C12 108.4(6) yes . . .
C10 C9 C11 110.5(6) yes . . .
C10 C9 C12 110.2(6) yes . . .
C11 C9 C12 109.0(6) yes . . .
N4 C13 C14 108.8(6) yes . . .
N4 C13 C15 109.2(6) yes . . .
N4 C13 C16 109.3(6) yes . . .
C14 C13 C15 111.0(6) yes . . .
C14 C13 C16 108.9(6) yes . . .
C15 C13 C16 109.6(6) yes . . .
N5 C17 C18 109.3(7) yes . . .
N5 C17 C19 109.0(8) yes . . .
N5 C17 C20 113.3(7) yes . . .
C18 C17 C19 108.1(8) yes . . .
C18 C17 C20 108.1(8) yes . . .
C19 C17 C20 108.8(7) yes . . .
N6 C21 C22 104.4(7) yes . . .
N6 C21 C23 111.0(8) yes . . .
N6 C21 C24 111.3(7) yes . . .
C22 C21 C23 110.4(8) yes . . .
C22 C21 C24 110.6(9) yes . . .
C23 C21 C24 109.1(9) yes . . .
N7 C25 C26 109.5(7) yes . . .
N7 C25 C27 106.7(7) yes . . .
N7 C25 C28 110.0(7) yes . . .
C26 C25 C27 109.4(8) yes . . .
C26 C25 C28 110.6(7) yes . . .
C27 C25 C28 110.6(8) yes . . .
N8 C29 C30 108.6(7) yes . . .
N8 C29 C31 111.7(7) yes . . .
N8 C29 C32 107.7(7) yes . . .
C30 C29 C31 109.9(7) yes . . .
C30 C29 C32 108.1(7) yes . . .
C31 C29 C32 110.7(8) yes . . .
P4 N6 H6 112.496 no . . .
C21 N6 H6 112.475 no . . .
C1 C2 H2A 109.466 no . . .
C1 C2 H2B 109.480 no . . .
C1 C2 H2C 109.474 no . . .
H2A C2 H2B 109.471 no . . .
H2A C2 H2C 109.464 no . . .
H2B C2 H2C 109.474 no . . .
C1 C3 H3A 109.479 no . . .
C1 C3 H3B 109.476 no . . .
C1 C3 H3C 109.463 no . . .
H3A C3 H3B 109.472 no . . .
H3A C3 H3C 109.478 no . . .
H3B C3 H3C 109.460 no . . .
C1 C4 H4A 109.464 no . . .
C1 C4 H4B 109.465 no . . .
C1 C4 H4C 109.456 no . . .
H4A C4 H4B 109.477 no . . .
H4A C4 H4C 109.484 no . . .
H4B C4 H4C 109.481 no . . .
C5 C6 H6A 109.482 no . . .
C5 C6 H6B 109.464 no . . .
C5 C6 H6C 109.468 no . . .
H6A C6 H6B 109.487 no . . .
H6A C6 H6C 109.461 no . . .
H6B C6 H6C 109.465 no . . .
C5 C7 H7A 109.465 no . . .
C5 C7 H7B 109.475 no . . .
C5 C7 H7C 109.467 no . . .
H7A C7 H7B 109.471 no . . .
H7A C7 H7C 109.475 no . . .
H7B C7 H7C 109.475 no . . .
C5 C8 H8A 109.465 no . . .
C5 C8 H8B 109.459 no . . .
C5 C8 H8C 109.478 no . . .
H8A C8 H8B 109.477 no . . .
H8A C8 H8C 109.467 no . . .
H8B C8 H8C 109.481 no . . .
C9 C10 H10A 109.469 no . . .
C9 C10 H10B 109.466 no . . .
C9 C10 H10C 109.473 no . . .
H10A C10 H10B 109.458 no . . .
H10A C10 H10C 109.487 no . . .
H10B C10 H10C 109.473 no . . .
C9 C11 H11A 109.466 no . . .
C9 C11 H11B 109.470 no . . .
C9 C11 H11C 109.459 no . . .
H11A C11 H11B 109.479 no . . .
H11A C11 H11C 109.470 no . . .
H11B C11 H11C 109.483 no . . .
C9 C12 H12A 109.466 no . . .
C9 C12 H12B 109.464 no . . .
C9 C12 H12C 109.466 no . . .
H12A C12 H12B 109.461 no . . .
H12A C12 H12C 109.492 no . . .
H12B C12 H12C 109.478 no . . .
C13 C14 H14A 109.476 no . . .
C13 C14 H14B 109.470 no . . .
C13 C14 H14C 109.475 no . . .
H14A C14 H14B 109.477 no . . .
H14A C14 H14C 109.465 no . . .
H14B C14 H14C 109.465 no . . .
C13 C15 H15A 109.467 no . . .
C13 C15 H15B 109.473 no . . .
C13 C15 H15C 109.466 no . . .
H15A C15 H15B 109.476 no . . .
H15A C15 H15C 109.469 no . . .
H15B C15 H15C 109.477 no . . .
C13 C16 H16A 109.475 no . . .
C13 C16 H16B 109.471 no . . .
C13 C16 H16C 109.463 no . . .
H16A C16 H16B 109.464 no . . .
H16A C16 H16C 109.485 no . . .
H16B C16 H16C 109.469 no . . .
C17 C18 H18A 109.457 no . . .
C17 C18 H18B 109.473 no . . .
C17 C18 H18C 109.480 no . . .
H18A C18 H18B 109.475 no . . .
H18A C18 H18C 109.458 no . . .
H18B C18 H18C 109.484 no . . .
C17 C19 H19A 109.470 no . . .
C17 C19 H19B 109.472 no . . .
C17 C19 H19C 109.483 no . . .
H19A C19 H19B 109.464 no . . .
H19A C19 H19C 109.473 no . . .
H19B C19 H19C 109.466 no . . .
C17 C20 H20A 109.462 no . . .
C17 C20 H20B 109.473 no . . .
C17 C20 H20C 109.462 no . . .
H20A C20 H20B 109.476 no . . .
H20A C20 H20C 109.476 no . . .
H20B C20 H20C 109.479 no . . .
C21 C22 H22A 109.466 no . . .
C21 C22 H22B 109.466 no . . .
C21 C22 H22C 109.465 no . . .
H22A C22 H22B 109.473 no . . .
H22A C22 H22C 109.473 no . . .
H22B C22 H22C 109.484 no . . .
C21 C23 H23A 109.464 no . . .
C21 C23 H23B 109.464 no . . .
C21 C23 H23C 109.474 no . . .
H23A C23 H23B 109.470 no . . .
H23A C23 H23C 109.483 no . . .
H23B C23 H23C 109.473 no . . .
C21 C24 H24A 109.477 no . . .
C21 C24 H24B 109.481 no . . .
C21 C24 H24C 109.460 no . . .
H24A C24 H24B 109.475 no . . .
H24A C24 H24C 109.468 no . . .
H24B C24 H24C 109.467 no . . .
C25 C26 H26A 109.479 no . . .
C25 C26 H26B 109.466 no . . .
C25 C26 H26C 109.467 no . . .
H26A C26 H26B 109.477 no . . .
H26A C26 H26C 109.471 no . . .
H26B C26 H26C 109.467 no . . .
C25 C27 H27A 109.485 no . . .
C25 C27 H27B 109.468 no . . .
C25 C27 H27C 109.474 no . . .
H27A C27 H27B 109.471 no . . .
H27A C27 H27C 109.463 no . . .
H27B C27 H27C 109.466 no . . .
C25 C28 H28A 109.472 no . . .
C25 C28 H28B 109.470 no . . .
C25 C28 H28C 109.479 no . . .
H28A C28 H28B 109.463 no . . .
H28A C28 H28C 109.472 no . . .
H28B C28 H28C 109.472 no . . .
C29 C30 H30A 109.476 no . . .
C29 C30 H30B 109.473 no . . .
C29 C30 H30C 109.467 no . . .
H30A C30 H30B 109.482 no . . .
H30A C30 H30C 109.466 no . . .
H30B C30 H30C 109.462 no . . .
C29 C31 H31A 109.467 no . . .
C29 C31 H31B 109.464 no . . .
C29 C31 H31C 109.473 no . . .
H31A C31 H31B 109.467 no . . .
H31A C31 H31C 109.478 no . . .
H31B C31 H31C 109.479 no . . .
C29 C32 H32A 109.468 no . . .
C29 C32 H32B 109.471 no . . .
C29 C32 H32C 109.472 no . . .
H32A C32 H32B 109.483 no . . .
H32A C32 H32C 109.448 no . . .
H32B C32 H32C 109.486 no . . .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 Au1 S1 P1 64.94(8) no 7_655 . . .
S1 Au1 Au1 S1 89.94(5) no . . 7_655 7_655
S1 Au1 Au1 S2 -88.83(5) no . . 7_655 .
Au1 Au1 S2 P2 63.54(8) no 7_655 . 7_655 7_655
S2 Au1 Au1 S1 -88.83(5) no 7_655 . 7_655 7_655
S2 Au1 Au1 S2 92.39(6) no 7_655 . 7_655 .
Au1 S1 P1 P2 -30.62(14) no . . . .
Au1 S1 P1 N1 151.68(9) no . . . .
Au1 S1 P1 N3 16.85(14) no . . . .
Au1 S1 P1 N4 -76.88(13) no . . . .
Au1 S2 P2 P1 -24.43(14) no 7_655 . . .
Au1 S2 P2 N2 157.49(9) no 7_655 . . .
Au1 S2 P2 N3 -70.98(13) no 7_655 . . .
Au1 S2 P2 N4 22.80(14) no 7_655 . . .
Au3 S3 P3 P4 -132.51(8) no . . . .
Au3 S3 P3 N5 49.05(14) no . . . .
Au3 S3 P3 N7 -177.34(9) no . . . .
Au3 S3 P3 N8 -86.35(12) no . . . .
S1 P1 P2 S2 0.70(17) no . . . .
S1 P1 P2 N2 178.47(12) no . . . .
S1 P1 P2 N3 93.41(13) no . . . .
S1 P1 P2 N4 -91.91(13) no . . . .
S1 P1 N1 Au2 -150.2(2) no . . . .
S1 P1 N1 C1 13.5(6) no . . . .
S1 P1 N3 P2 -110.0(2) no . . . .
S1 P1 N3 C9 66.1(6) no . . . .
S1 P1 N4 P2 110.6(2) no . . . .
S1 P1 N4 C13 -70.1(5) no . . . .
P2 P1 N1 Au2 32.3(5) no . . . .
P2 P1 N1 C1 -164.0(3) no . . . .
N1 P1 P2 S2 178.0(3) no . . . .
N1 P1 P2 N2 -4.3(3) no . . . .
N1 P1 P2 N3 -89.3(3) no . . . .
N1 P1 P2 N4 85.3(3) no . . . .
P2 P1 N3 P2 0.00(6) no . . . .
P2 P1 N3 C9 176.1(7) no . . . .
N3 P1 P2 S2 -92.7(3) no . . . .
N3 P1 P2 N2 85.1(3) no . . . .
N3 P1 P2 N3 0.0(3) no . . . .
N3 P1 P2 N4 174.7(3) no . . . .
P2 P1 N4 P2 0.00(6) no . . . .
P2 P1 N4 C13 179.3(7) no . . . .
N4 P1 P2 S2 92.6(3) no . . . .
N4 P1 P2 N2 -89.6(3) no . . . .
N4 P1 P2 N3 -174.7(3) no . . . .
N4 P1 P2 N4 0.0(3) no . . . .
N1 P1 N3 P2 118.3(3) no . . . .
N1 P1 N3 C9 -65.6(6) no . . . .
N3 P1 N1 Au2 -16.5(5) no . . . .
N3 P1 N1 C1 147.2(4) no . . . .
N1 P1 N4 P2 -120.3(3) no . . . .
N1 P1 N4 C13 59.0(6) no . . . .
N4 P1 N1 Au2 78.8(4) no . . . .
N4 P1 N1 C1 -117.5(5) no . . . .
N3 P1 N4 P2 -3.6(3) no . . . .
N3 P1 N4 C13 175.7(5) no . . . .
N4 P1 N3 P2 3.5(3) no . . . .
N4 P1 N3 C9 179.7(6) no . . . .
S2 P2 N2 Au3 -171.5(2) no . . . .
S2 P2 N2 C5 1.9(6) no . . . .
S2 P2 N3 P1 110.1(2) no . . . .
S2 P2 N3 C9 -66.3(5) no . . . .
S2 P2 N4 P1 -110.4(2) no . . . .
S2 P2 N4 C13 70.3(5) no . . . .
P1 P2 N2 Au3 10.6(5) no . . . .
P1 P2 N2 C5 -176.0(3) no . . . .
P1 P2 N3 P1 0.00(6) no . . . .
P1 P2 N3 C9 -176.3(7) no . . . .
P1 P2 N4 P1 0.00(6) no . . . .
P1 P2 N4 C13 -179.3(7) no . . . .
N2 P2 N3 P1 -119.6(3) no . . . .
N2 P2 N3 C9 64.1(6) no . . . .
N3 P2 N2 Au3 56.8(4) no . . . .
N3 P2 N2 C5 -129.9(5) no . . . .
N2 P2 N4 P1 117.1(3) no . . . .
N2 P2 N4 C13 -62.2(6) no . . . .
N4 P2 N2 Au3 -37.8(4) no . . . .
N4 P2 N2 C5 135.5(5) no . . . .
N3 P2 N4 P1 3.5(3) no . . . .
N3 P2 N4 C13 -175.7(5) no . . . .
N4 P2 N3 P1 -3.6(3) no . . . .
N4 P2 N3 C9 -179.9(5) no . . . .
S3 P3 P4 S4 4.22(19) no . . . .
S3 P3 P4 N6 -175.92(13) no . . . .
S3 P3 P4 N7 -91.85(13) no . . . .
S3 P3 P4 N8 100.48(13) no . . . .
S3 P3 N5 Au2 4.8(4) no . . . .
S3 P3 N5 C17 176.7(4) no . . . .
S3 P3 N7 P4 104.6(3) no . . . .
S3 P3 N7 C25 -55.2(6) no . . . .
S3 P3 N8 P4 -98.6(3) no . . . .
S3 P3 N8 C29 58.2(6) no . . . .
P4 P3 N5 Au2 -173.17(15) no . . . .
P4 P3 N5 C17 -1.2(8) no . . . .
N5 P3 P4 S4 -177.9(4) no . . . .
N5 P3 P4 N6 2.0(4) no . . . .
N5 P3 P4 N7 86.1(4) no . . . .
N5 P3 P4 N8 -81.6(4) no . . . .
P4 P3 N7 P4 0.00(7) no . . . .
P4 P3 N7 C25 -159.8(8) no . . . .
N7 P3 P4 S4 96.1(4) no . . . .
N7 P3 P4 N6 -84.1(4) no . . . .
N7 P3 P4 N7 0.0(3) no . . . .
N7 P3 P4 N8 -167.7(4) no . . . .
P4 P3 N8 P4 0.00(7) no . . . .
P4 P3 N8 C29 156.8(7) no . . . .
N8 P3 P4 S4 -96.3(4) no . . . .
N8 P3 P4 N6 83.6(4) no . . . .
N8 P3 P4 N7 167.7(4) no . . . .
N8 P3 P4 N8 -0.0(3) no . . . .
N5 P3 N7 P4 -126.7(4) no . . . .
N5 P3 N7 C25 73.5(7) no . . . .
N7 P3 N5 Au2 -122.5(4) no . . . .
N7 P3 N5 C17 49.4(7) no . . . .
N5 P3 N8 P4 129.0(3) no . . . .
N5 P3 N8 C29 -74.2(6) no . . . .
N8 P3 N5 Au2 138.2(4) no . . . .
N8 P3 N5 C17 -49.8(7) no . . . .
N7 P3 N8 P4 8.3(3) no . . . .
N7 P3 N8 C29 165.1(6) no . . . .
N8 P3 N7 P4 -8.3(3) no . . . .
N8 P3 N7 C25 -168.1(6) no . . . .
S4 P4 N6 C21 0.4(8) no . . . .
S4 P4 N7 P3 -111.6(3) no . . . .
S4 P4 N7 C25 48.2(6) no . . . .
S4 P4 N8 P3 111.4(3) no . . . .
S4 P4 N8 C29 -45.9(6) no . . . .
P3 P4 N6 C21 -179.5(5) no . . . .
P3 P4 N7 P3 0.00(7) no . . . .
P3 P4 N7 C25 159.9(8) no . . . .
P3 P4 N8 P3 -0.00(7) no . . . .
P3 P4 N8 C29 -157.3(7) no . . . .
N6 P4 N7 P3 115.8(4) no . . . .
N6 P4 N7 C25 -84.3(6) no . . . .
N7 P4 N6 C21 136.0(6) no . . . .
N6 P4 N8 P3 -116.0(4) no . . . .
N6 P4 N8 C29 86.7(6) no . . . .
N8 P4 N6 C21 -135.3(6) no . . . .
N7 P4 N8 P3 -8.2(3) no . . . .
N7 P4 N8 C29 -165.5(6) no . . . .
N8 P4 N7 P3 8.2(3) no . . . .
N8 P4 N7 C25 168.1(6) no . . . .
Au2 N1 C1 C2 -149.5(4) no . . . .
Au2 N1 C1 C3 84.5(5) no . . . .
Au2 N1 C1 C4 -33.1(6) no . . . .
P1 N1 C1 C2 46.3(8) no . . . .
P1 N1 C1 C3 -79.7(7) no . . . .
P1 N1 C1 C4 162.7(4) no . . . .
Au3 N2 C5 C6 -130.9(4) no . . . .
Au3 N2 C5 C7 -13.7(7) no . . . .
Au3 N2 C5 C8 103.8(5) no . . . .
P2 N2 C5 C6 56.2(8) no . . . .
P2 N2 C5 C7 173.4(4) no . . . .
P2 N2 C5 C8 -69.1(8) no . . . .
P1 N3 C9 C10 -0.3(9) no . . . .
P1 N3 C9 C11 -121.4(6) no . . . .
P1 N3 C9 C12 119.8(6) no . . . .
P2 N3 C9 C10 174.7(4) no . . . .
P2 N3 C9 C11 53.6(8) no . . . .
P2 N3 C9 C12 -65.3(7) no . . . .
P1 N4 C13 C14 -66.1(7) no . . . .
P1 N4 C13 C15 55.1(7) no . . . .
P1 N4 C13 C16 175.1(4) no . . . .
P2 N4 C13 C14 112.9(6) no . . . .
P2 N4 C13 C15 -125.8(5) no . . . .
P2 N4 C13 C16 -5.9(8) no . . . .
Au2 N5 C17 C18 -64.8(7) no . . . .
Au2 N5 C17 C19 53.1(7) no . . . .
Au2 N5 C17 C20 174.5(4) no . . . .
P3 N5 C17 C18 123.3(6) no . . . .
P3 N5 C17 C19 -118.8(6) no . . . .
P3 N5 C17 C20 2.6(11) no . . . .
P4 N6 C21 C22 178.5(6) no . . . .
P4 N6 C21 C23 -62.6(11) no . . . .
P4 N6 C21 C24 59.1(11) no . . . .
P3 N7 C25 C26 -39.5(9) no . . . .
P3 N7 C25 C27 -157.8(5) no . . . .
P3 N7 C25 C28 82.2(8) no . . . .
P4 N7 C25 C26 167.2(5) no . . . .
P4 N7 C25 C27 48.9(9) no . . . .
P4 N7 C25 C28 -71.1(8) no . . . .
P3 N8 C29 C30 42.7(9) no . . . .
P3 N8 C29 C31 -78.7(8) no . . . .
P3 N8 C29 C32 159.5(5) no . . . .
P4 N8 C29 C30 -167.5(5) no . . . .
P4 N8 C29 C31 71.1(8) no . . . .
P4 N8 C29 C32 -50.7(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 N4 3.537(6) no . 7_655
Au2 Au3 3.0021(6) no . .
Au2 S3 3.212(2) no . .
Au2 N3 3.360(6) no . .
Au2 C4 2.990(9) no . .
Au2 C18 3.449(10) no . .
Au2 C19 3.310(10) no . .
Au3 N3 3.488(6) no . .
Au3 N4 3.320(6) no . .
Au3 C7 3.016(9) no . .
S1 C1 3.354(8) no . .
S1 C2 3.243(9) no . .
S1 C3 3.509(9) no . .
S1 C15 3.596(8) no . .
S2 C5 3.384(8) no . .
S2 C6 3.306(9) no . .
S2 C8 3.498(8) no . .
S2 C11 3.523(9) no . .
S3 C28 3.530(10) no . .
S4 C21 3.546(10) no . .
S4 C24 3.573(10) no . .
P1 C2 3.297(9) no . .
P1 C3 3.500(9) no . .
P1 C10 3.175(8) no . .
P1 C14 3.471(8) no . .
P1 C15 3.391(8) no . .
P2 C6 3.341(9) no . .
P2 C8 3.431(8) no . .
P2 C11 3.365(9) no . .
P2 C12 3.444(8) no . .
P2 C16 3.127(9) no . .
P3 C20 3.126(9) no . .
P3 C26 3.232(10) no . .
P3 C28 3.592(10) no . .
P3 C30 3.234(9) no . .
P3 C31 3.576(10) no . .
P4 C23 3.498(10) no . .
P4 C24 3.462(10) no . .
P4 C27 3.255(11) no . .
P4 C28 3.498(10) no . .
P4 C31 3.508(9) no . .
P4 C32 3.259(10) no . .
N1 C10 3.571(10) no . .
N1 C14 3.470(10) no . .
N2 C12 3.431(10) no . .
N2 C16 3.496(11) no . .
N5 C26 3.504(12) no . .
N5 C30 3.435(11) no . .
N6 C20 3.364(12) no . .
N6 C27 3.403(13) no . .
N6 C32 3.440(12) no . .
N7 C17 3.577(11) no . .
N7 C20 3.317(12) no . .
N8 C17 3.523(11) no . .
N8 C20 3.224(11) no . .
C14 C32 3.356(13) no . 2_645
C18 C31 3.500(13) no . 4_665
C31 C18 3.500(13) no . 4_664
C32 C14 3.356(13) no . 2_655
Au1 H10C 3.1818 no . .
Au1 H11A 2.7400 no . .
Au1 H15A 2.8258 no . 7_655
Au1 H16A 3.2936 no . 7_655
Au2 H3B 3.2032 no . .
Au2 H4A 2.5523 no . .
Au2 H4B 3.0196 no . .
Au2 H10B 2.9998 no . .
Au2 H12C 2.7733 no . .
Au2 H18A 2.9657 no . .
Au2 H19B 3.4662 no . .
Au2 H19C 2.8715 no . .
Au2 H26C 3.4612 no . .
Au3 H7A 2.8904 no . .
Au3 H7C 2.6622 no . .
Au3 H12B 3.5350 no . .
Au3 H12C 3.2445 no . .
Au3 H14C 2.8167 no . .
Au3 H16C 3.4900 no . .
Au3 H30A 2.8611 no . .
Au3 H31C 3.2062 no . .
S1 H2B 3.5927 no . .
S1 H2C 2.4959 no . .
S1 H3A 2.8252 no . .
S1 H10C 3.0599 no . .
S1 H15A 3.3203 no . .
S1 H15A 3.1685 no . 7_655
S1 H15B 3.1515 no . .
S2 H6A 2.5355 no . .
S2 H8C 2.7795 no . .
S2 H11A 3.3853 no . .
S2 H11A 3.1918 no . 7_655
S2 H11B 2.9430 no . .
S2 H16A 3.0150 no . .
S3 H14C 3.4105 no . .
S3 H26C 3.2263 no . .
S3 H28A 2.8108 no . .
S3 H30A 3.4578 no . .
S3 H31C 2.9050 no . .
S4 H23A 2.9006 no . .
S4 H24A 2.8467 no . .
S4 H27A 3.4089 no . .
S4 H28C 2.8630 no . .
S4 H31A 2.9754 no . .
S4 H32C 3.3720 no . .
P1 H2B 3.3378 no . .
P1 H2C 3.1017 no . .
P1 H3A 3.3055 no . .
P1 H10B 3.0055 no . .
P1 H10C 3.0414 no . .
P1 H14B 3.1538 no . .
P1 H15A 3.4486 no . .
P1 H15B 3.1587 no . .
P2 H6A 3.0916 no . .
P2 H6C 3.4867 no . .
P2 H8C 3.1709 no . .
P2 H11A 3.5242 no . .
P2 H11B 3.0423 no . .
P2 H12B 3.1579 no . .
P2 H16A 3.0040 no . .
P2 H16C 2.9480 no . .
P3 H6 3.5592 no . .
P3 H20A 3.0076 no . .
P3 H20B 3.0079 no . .
P3 H26A 3.3559 no . .
P3 H26C 2.8891 no . .
P3 H28A 3.3583 no . .
P3 H30A 2.9079 no . .
P3 H30C 3.3476 no . .
P3 H31C 3.2446 no . .
P4 H20A 3.2977 no . .
P4 H20B 3.2675 no . .
P4 H23A 3.2213 no . .
P4 H24A 3.2159 no . .
P4 H24C 3.5985 no . .
P4 H27A 2.9518 no . .
P4 H27C 3.3369 no . .
P4 H28C 3.1396 no . .
P4 H31A 3.2709 no . .
P4 H32A 3.3965 no . .
P4 H32C 2.9212 no . .
N1 H2A 3.3759 no . .
N1 H2B 2.6807 no . .
N1 H2C 2.8148 no . .
N1 H3A 2.7657 no . .
N1 H3B 2.6065 no . .
N1 H3C 3.3388 no . .
N1 H4A 2.6906 no . .
N1 H4B 2.6228 no . .
N1 H4C 3.3319 no . .
N1 H10B 2.9513 no . .
N1 H14B 2.8134 no . .
N1 H14C 3.5930 no . .
N2 H6A 2.7529 no . .
N2 H6B 3.3522 no . .
N2 H6C 2.6833 no . .
N2 H7A 2.6114 no . .
N2 H7B 3.2926 no . .
N2 H7C 2.6210 no . .
N2 H8A 2.6852 no . .
N2 H8B 3.3503 no . .
N2 H8C 2.7328 no . .
N2 H12B 2.8445 no . .
N2 H12C 3.4466 no . .
N2 H16A 3.5888 no . .
N2 H16C 2.8614 no . .
N3 H10A 3.3253 no . .
N3 H10B 2.6498 no . .
N3 H10C 2.6680 no . .
N3 H11A 2.6661 no . .
N3 H11B 2.6844 no . .
N3 H11C 3.3363 no . .
N3 H12A 3.3314 no . .
N3 H12B 2.7038 no . .
N3 H12C 2.6282 no . .
N4 H14A 3.3220 no . .
N4 H14B 2.6627 no . .
N4 H14C 2.6572 no . .
N4 H15A 2.6036 no . .
N4 H15B 2.7383 no . .
N4 H15C 3.3224 no . .
N4 H16A 2.6443 no . .
N4 H16B 3.3105 no . .
N4 H16C 2.6516 no . .
N5 H4A 3.5788 no . .
N5 H12C 3.2265 no . .
N5 H18A 2.6553 no . .
N5 H18B 2.6622 no . .
N5 H18C 3.3254 no . .
N5 H19A 3.3272 no . .
N5 H19B 2.6153 no . .
N5 H19C 2.7124 no . .
N5 H20A 2.7500 no . .
N5 H20B 2.7666 no . .
N5 H20C 3.3896 no . .
N5 H26A 3.2890 no . .
N5 H26C 3.0576 no . .
N5 H30A 3.0010 no . .
N5 H30C 3.2111 no . .
N6 H20A 2.9515 no . .
N6 H20B 2.8792 no . .
N6 H22A 3.2613 no . .
N6 H22B 2.6184 no . .
N6 H22C 2.5228 no . .
N6 H23A 2.7039 no . .
N6 H23B 2.7021 no . .
N6 H23C 3.3481 no . .
N6 H24A 2.7088 no . .
N6 H24B 3.3276 no . .
N6 H24C 2.6531 no . .
N6 H27A 3.0562 no . .
N6 H27C 3.0955 no . .
N6 H32A 3.1943 no . .
N6 H32C 3.0423 no . .
N7 H6 2.7973 no . .
N7 H20A 3.3298 no . .
N7 H20B 2.7117 no . .
N7 H26A 2.6588 no . .
N7 H26B 3.3019 no . .
N7 H26C 2.6319 no . .
N7 H27A 2.6603 no . .
N7 H27B 3.2926 no . .
N7 H27C 2.5881 no . .
N7 H28A 2.7060 no . .
N7 H28B 3.3112 no . .
N7 H28C 2.6195 no . .
N8 H6 2.8000 no . .
N8 H20A 2.6226 no . .
N8 H20B 3.2214 no . .
N8 H30A 2.6519 no . .
N8 H30B 3.3069 no . .
N8 H30C 2.6468 no . .
N8 H31A 2.7435 no . .
N8 H31B 3.3193 no . .
N8 H31C 2.6277 no . .
N8 H32A 2.6073 no . .
N8 H32B 3.2874 no . .
N8 H32C 2.6365 no . .
C1 H14B 3.2964 no . .
C2 H3A 2.6806 no . .
C2 H3B 3.3496 no . .
C2 H3C 2.7351 no . .
C2 H4A 3.2942 no . .
C2 H4B 2.6599 no . .
C2 H4C 2.5684 no . .
C2 H14B 3.0773 no . .
C2 H15B 3.0368 no . .
C3 H2A 2.7394 no . .
C3 H2B 3.3504 no . .
C3 H2C 2.6734 no . .
C3 H4A 2.6242 no . .
C3 H4B 3.3317 no . .
C3 H4C 2.7127 no . .
C3 H10B 3.3185 no . .
C4 H2A 2.5524 no . .
C4 H2B 2.6611 no . .
C4 H2C 3.2994 no . .
C4 H3A 3.3350 no . .
C4 H3B 2.7220 no . .
C4 H3C 2.6048 no . .
C4 H14B 3.5497 no . .
C4 H26C 3.3858 no . .
C5 H12B 3.4182 no . .
C5 H16C 3.4226 no . .
C6 H7A 2.6489 no . .
C6 H7B 2.6317 no . .
C6 H7C 3.3187 no . .
C6 H8A 3.3715 no . .
C6 H8B 2.7058 no . .
C6 H8C 2.7432 no . .
C6 H11B 3.3372 no . .
C6 H12B 3.1293 no . .
C7 H6A 3.3191 no . .
C7 H6B 2.6257 no . .
C7 H6C 2.6536 no . .
C7 H8A 2.6644 no . .
C7 H8B 2.6640 no . .
C7 H8C 3.3366 no . .
C7 H30A 3.5184 no . .
C7 H31B 3.3321 no . .
C7 H31C 3.2564 no . .
C8 H6A 2.7241 no . .
C8 H6B 2.7186 no . .
C8 H6C 3.3744 no . .
C8 H7A 3.3386 no . .
C8 H7B 2.6700 no . .
C8 H7C 2.6535 no . .
C8 H16A 3.4553 no . .
C8 H16C 2.8703 no . .
C10 H3B 3.5266 no . .
C10 H11A 2.6988 no . .
C10 H11B 3.3407 no . .
C10 H11C 2.6772 no . .
C10 H12A 2.6654 no . .
C10 H12B 3.3475 no . .
C10 H12C 2.7284 no . .
C10 H18A 3.2229 no . .
C11 H10A 2.6914 no . .
C11 H10B 3.3423 no . .
C11 H10C 2.6818 no . .
C11 H12A 2.7207 no . .
C11 H12B 2.6344 no . .
C11 H12C 3.3379 no . .
C12 H6C 3.3247 no . .
C12 H10A 2.6903 no . .
C12 H10B 2.6920 no . .
C12 H10C 3.3528 no . .
C12 H11A 3.3427 no . .
C12 H11B 2.6524 no . .
C12 H11C 2.6941 no . .
C12 H18A 3.0406 no . .
C12 H18B 3.2996 no . .
C12 H30A 3.2178 no . .
C14 H2B 3.1546 no . .
C14 H15A 3.3647 no . .
C14 H15B 2.6533 no . .
C14 H15C 2.7872 no . .
C14 H16A 3.3276 no . .
C14 H16B 2.6697 no . .
C14 H16C 2.6424 no . .
C15 H2B 3.3353 no . .
C15 H14A 2.7195 no . .
C15 H14B 2.7162 no . .
C15 H14C 3.3700 no . .
C15 H16A 2.6714 no . .
C15 H16B 2.6692 no . .
C15 H16C 3.3369 no . .
C16 H8A 3.1517 no . .
C16 H8C 3.2464 no . .
C16 H14A 2.6666 no . .
C16 H14B 3.3229 no . .
C16 H14C 2.6579 no . .
C16 H15A 2.7434 no . .
C16 H15B 3.3273 no . .
C16 H15C 2.6137 no . .
C17 H26A 3.4881 no . .
C17 H30C 3.3695 no . .
C18 H10B 3.5643 no . .
C18 H12A 3.4105 no . .
C18 H12C 2.9544 no . .
C18 H19A 2.6940 no . .
C18 H19B 3.2999 no . .
C18 H19C 2.5777 no . .
C18 H20A 2.6695 no . .
C18 H20B 3.3156 no . .
C18 H20C 2.6312 no . .
C18 H30C 3.0134 no . .
C19 H4A 3.2574 no . .
C19 H18A 2.6235 no . .
C19 H18B 3.3054 no . .
C19 H18C 2.6390 no . .
C19 H20A 3.3342 no . .
C19 H20B 2.6727 no . .
C19 H20C 2.6682 no . .
C19 H26A 3.0667 no . .
C20 H6 2.5829 no . .
C20 H18A 3.3211 no . .
C20 H18B 2.6693 no . .
C20 H18C 2.6178 no . .
C20 H19A 2.5898 no . .
C20 H19B 2.7486 no . .
C20 H19C 3.3309 no . .
C20 H30C 3.4464 no . .
C21 H27A 3.5702 no . .
C21 H32C 3.5521 no . .
C22 H6 2.3213 no . .
C22 H23A 3.3579 no . .
C22 H23B 2.6708 no . .
C22 H23C 2.7398 no . .
C22 H24A 3.3384 no . .
C22 H24B 2.6848 no . .
C22 H24C 2.6751 no . .
C23 H6 3.0858 no . .
C23 H22A 2.7538 no . .
C23 H22B 2.6538 no . .
C23 H22C 3.3582 no . .
C23 H24A 2.6500 no . .
C23 H24B 2.6649 no . .
C23 H24C 3.3292 no . .
C23 H27A 2.9225 no . .
C23 H27C 3.5866 no . .
C24 H6 3.0837 no . .
C24 H22A 2.6437 no . .
C24 H22B 3.3315 no . .
C24 H22C 2.7295 no . .
C24 H23A 2.6872 no . .
C24 H23B 3.3223 no . .
C24 H23C 2.6440 no . .
C24 H32C 2.9279 no . .
C25 H20B 3.4940 no . .
C26 H4A 3.5655 no . .
C26 H19B 2.9519 no . .
C26 H20B 3.5896 no . .
C26 H27A 3.3406 no . .
C26 H27B 2.6625 no . .
C26 H27C 2.7080 no . .
C26 H28A 2.6493 no . .
C26 H28B 2.7209 no . .
C26 H28C 3.3349 no . .
C27 H6 3.5220 no . .
C27 H23A 3.5706 no . .
C27 H23B 3.0699 no . .
C27 H26A 2.6381 no . .
C27 H26B 2.7171 no . .
C27 H26C 3.3462 no . .
C27 H28A 3.3659 no . .
C27 H28B 2.6801 no . .
C27 H28C 2.7328 no . .
C28 H26A 3.3369 no . .
C28 H26B 2.6596 no . .
C28 H26C 2.7063 no . .
C28 H27A 2.6757 no . .
C28 H27B 2.7505 no . .
C28 H27C 3.3600 no . .
C29 H20A 3.3485 no . .
C30 H7A 3.1143 no . .
C30 H12C 3.3252 no . .
C30 H18B 2.9369 no . .
C30 H20A 3.3904 no . .
C30 H31A 3.3420 no . .
C30 H31B 2.6189 no . .
C30 H31C 2.7487 no . .
C30 H32A 2.6509 no . .
C30 H32B 2.6646 no . .
C30 H32C 3.3341 no . .
C31 H7A 3.2129 no . .
C31 H7C 3.4669 no . .
C31 H30A 2.7039 no . .
C31 H30B 2.6727 no . .
C31 H30C 3.3414 no . .
C31 H32A 3.3411 no . .
C31 H32B 2.6876 no . .
C31 H32C 2.6947 no . .
C32 H6 3.5828 no . .
C32 H20A 3.4839 no . .
C32 H24C 3.0415 no . .
C32 H30A 3.3309 no . .
C32 H30B 2.6843 no . .
C32 H30C 2.6381 no . .
C32 H31A 2.6307 no . .
C32 H31B 2.7487 no . .
C32 H31C 3.3394 no . .
H2A H3A 3.0065 no . .
H2A H3C 2.6008 no . .
H2A H4A 3.4426 no . .
H2A H4B 2.8736 no . .
H2A H4C 2.2961 no . .
H2B H3A 3.5593 no . .
H2B H4A 3.5700 no . .
H2B H4B 2.5106 no . .
H2B H4C 2.8972 no . .
H2B H14A 3.5268 no . .
H2B H14B 2.2583 no . .
H2B H15B 2.4654 no . .
H2C H3A 2.4710 no . .
H2C H3B 3.5561 no . .
H2C H3C 2.9894 no . .
H2C H4B 3.5768 no . .
H2C H4C 3.4558 no . .
H2C H14B 3.5094 no . .
H2C H15B 2.7552 no . .
H3A H4A 3.5546 no . .
H3A H4C 3.5670 no . .
H3A H10B 3.2293 no . .
H3A H10C 3.2788 no . .
H3B H4A 2.4983 no . .
H3B H4B 3.5780 no . .
H3B H4C 3.0940 no . .
H3B H10B 2.7126 no . .
H3B H10C 3.5061 no . .
H3B H19C 2.7889 no . .
H3C H4A 2.7907 no . .
H3C H4B 3.5311 no . .
H3C H4C 2.4679 no . .
H4A H19B 2.9311 no . .
H4A H19C 2.7308 no . .
H4A H26A 3.4727 no . .
H4A H26C 2.8925 no . .
H4B H14B 2.8902 no . .
H4B H26C 3.0184 no . .
H6A H7A 3.5528 no . .
H6A H7B 3.5267 no . .
H6A H8B 2.9858 no . .
H6A H8C 2.5725 no . .
H6A H11B 2.8737 no . .
H6A H12B 3.3879 no . .
H6B H7A 2.9106 no . .
H6B H7B 2.4165 no . .
H6B H7C 3.5243 no . .
H6B H8A 3.5985 no . .
H6B H8B 2.5264 no . .
H6B H8C 3.0337 no . .
H6C H7A 2.4647 no . .
H6C H7B 2.9261 no . .
H6C H7C 3.5538 no . .
H6C H8B 3.5997 no . .
H6C H11B 2.9478 no . .
H6C H12B 2.3578 no . .
H6 H20A 2.2484 no . .
H6 H20B 2.1379 no . .
H6 H20C 3.0639 no . .
H6 H22A 3.2847 no . .
H6 H22B 2.3668 no . .
H6 H22C 2.2366 no . .
H6 H23A 3.4409 no . .
H6 H23B 3.0850 no . .
H6 H24A 3.4675 no . .
H6 H24C 3.0761 no . .
H6 H27A 3.4027 no . .
H6 H27C 3.0013 no . .
H6 H32A 3.1232 no . .
H6 H32C 3.4054 no . .
H7A H8A 3.5589 no . .
H7A H8B 3.5663 no . .
H7A H12B 3.2182 no . .
H7A H30A 2.6479 no . .
H7A H30B 2.7910 no . .
H7A H31B 2.7937 no . .
H7A H31C 2.8634 no . .
H7B H8A 2.9543 no . .
H7B H8B 2.4773 no . .
H7B H8C 3.5651 no . .
H7B H31B 3.4354 no . .
H7C H8A 2.4601 no . .
H7C H8B 2.9296 no . .
H7C H8C 3.5526 no . .
H7C H31B 3.2482 no . .
H7C H31C 2.7961 no . .
H8A H16A 3.2382 no . .
H8A H16C 2.3020 no . .
H8C H16A 2.8533 no . .
H8C H16C 2.7438 no . .
H10A H11A 2.9978 no . .
H10A H11B 3.5759 no . .
H10A H11C 2.5012 no . .
H10A H12A 2.4795 no . .
H10A H12B 3.5645 no . .
H10A H12C 3.0251 no . .
H10A H18A 3.1551 no . .
H10B H11A 3.5859 no . .
H10B H11C 3.5745 no . .
H10B H12A 2.9332 no . .
H10B H12B 3.5967 no . .
H10B H12C 2.5492 no . .
H10B H18A 2.5869 no . .
H10B H19C 3.5309 no . .
H10C H11A 2.5140 no . .
H10C H11B 3.5792 no . .
H10C H11C 2.9512 no . .
H10C H12A 3.5665 no . .
H11A H12B 3.5314 no . .
H11B H12A 2.9903 no . .
H11B H12B 2.4197 no . .
H11B H12C 3.5289 no . .
H11C H12A 2.5570 no . .
H11C H12B 2.9239 no . .
H12A H18A 2.9044 no . .
H12A H18B 3.0281 no . .
H12A H30A 3.5660 no . .
H12B H30A 3.0128 no . .
H12B H30B 3.5652 no . .
H12C H18A 2.4145 no . .
H12C H18B 2.6915 no . .
H12C H30A 2.6370 no . .
H12C H30C 3.2299 no . .
H14A H15B 2.9060 no . .
H14A H15C 2.6227 no . .
H14A H16A 3.5688 no . .
H14A H16B 2.4887 no . .
H14A H16C 2.9288 no . .
H14B H15A 3.5678 no . .
H14B H15B 2.4755 no . .
H14B H15C 3.1016 no . .
H14B H16B 3.5626 no . .
H14B H16C 3.5377 no . .
H14C H15B 3.5600 no . .
H14C H16A 3.5494 no . .
H14C H16B 2.9561 no . .
H14C H16C 2.4500 no . .
H15A H16A 2.5650 no . .
H15A H16B 3.0530 no . .
H15B H16A 3.5893 no . .
H15B H16B 3.5241 no . .
H15C H16A 2.8622 no . .
H15C H16B 2.4231 no . .
H15C H16C 3.5246 no . .
H18A H19A 2.9899 no . .
H18A H19B 3.4902 no . .
H18A H19C 2.3702 no . .
H18A H20A 3.5758 no . .
H18A H20C 3.5223 no . .
H18A H30C 3.5235 no . .
H18B H19A 3.5819 no . .
H18B H19C 3.4864 no . .
H18B H20A 2.5009 no . .
H18B H20B 3.5677 no . .
H18B H20C 2.9377 no . .
H18B H30A 2.9588 no . .
H18B H30B 3.5468 no . .
H18B H30C 2.1196 no . .
H18C H19A 2.5118 no . .
H18C H19B 3.5581 no . .
H18C H19C 2.8400 no . .
H18C H20A 2.9187 no . .
H18C H20B 3.5102 no . .
H18C H20C 2.4045 no . .
H19A H20A 3.5027 no . .
H19A H20B 2.8355 no . .
H19A H20C 2.3997 no . .
H19B H20B 2.5746 no . .
H19B H20C 3.0636 no . .
H19B H26A 2.1464 no . .
H19B H26B 3.5905 no . .
H19B H26C 2.9570 no . .
H19C H20B 3.5983 no . .
H19C H20C 3.5193 no . .
H20A H22C 3.5327 no . .
H20A H30C 2.7105 no . .
H20A H32A 2.8101 no . .
H20B H26A 2.9372 no . .
H20B H27C 2.9213 no . .
H22A H23B 3.0126 no . .
H22A H23C 2.6179 no . .
H22A H24A 3.5498 no . .
H22A H24B 2.4651 no . .
H22A H24C 2.8988 no . .
H22B H23A 3.5404 no . .
H22B H23B 2.4363 no . .
H22B H23C 2.9665 no . .
H22B H24B 3.5495 no . .
H22B H24C 3.5847 no . .
H22C H23B 3.5453 no . .
H22C H24B 3.0420 no . .
H22C H24C 2.5470 no . .
H23A H24A 2.4889 no . .
H23A H24B 2.9885 no . .
H23A H24C 3.5753 no . .
H23A H27A 2.6626 no . .
H23B H24A 3.5548 no . .
H23B H24B 3.5449 no . .
H23B H27A 2.4265 no . .
H23B H27B 3.5762 no . .
H23B H27C 2.8744 no . .
H23C H24A 2.9020 no . .
H23C H24B 2.4585 no . .
H23C H24C 3.5500 no . .
H24A H32C 2.7655 no . .
H24C H32A 2.9082 no . .
H24C H32B 3.5633 no . .
H24C H32C 2.3435 no . .
H26A H27A 3.5500 no . .
H26A H27B 2.8710 no . .
H26A H27C 2.4814 no . .
H26A H28A 3.5604 no . .
H26A H28B 3.5908 no . .
H26B H27A 3.5872 no . .
H26B H27B 2.5169 no . .
H26B H27C 3.0554 no . .
H26B H28A 2.8822 no . .
H26B H28B 2.5210 no . .
H26B H28C 3.5720 no . .
H26C H27B 3.5808 no . .
H26C H27C 3.5777 no . .
H26C H28A 2.4942 no . .
H26C H28B 3.0590 no . .
H26C H28C 3.5715 no . .
H27A H28A 3.5893 no . .
H27A H28B 2.8986 no . .
H27A H28C 2.5240 no . .
H27B H28B 2.5477 no . .
H27B H28C 3.0889 no . .
H27C H28B 3.5923 no . .
H27C H28C 3.5949 no . .
H30A H31B 2.8972 no . .
H30A H31C 2.5934 no . .
H30A H32A 3.5375 no . .
H30A H32B 3.5701 no . .
H30B H31A 3.5348 no . .
H30B H31B 2.4204 no . .
H30B H31C 3.0430 no . .
H30B H32A 2.9632 no . .
H30B H32B 2.4981 no . .
H30B H32C 3.5806 no . .
H30C H31B 3.5193 no . .
H30C H32A 2.4336 no . .
H30C H32B 2.9151 no . .
H30C H32C 3.5388 no . .
H31A H32A 3.5378 no . .
H31A H32B 2.8833 no . .
H31A H32C 2.4566 no . .
H31B H32B 2.5756 no . .
H31B H32C 3.0701 no . .
H31C H32C 3.5517 no . .
Au1 H16B 3.1449 no . 3_565
Au3 H3C 3.0991 no . 3_564
S1 H16B 3.1497 no . 3_565
S1 H16C 3.5308 no . 3_565
S2 H24B 2.9656 no . 6_465
S3 H3B 3.5198 no . 3_564
S3 H3C 3.1831 no . 3_564
S4 H10A 3.4311 no . 4_664
S4 H11C 3.0758 no . 4_664
C2 H8A 3.2607 no . 3_565
C2 H32A 3.5551 no . 2_645
C3 H7C 3.3896 no . 3_565
C3 H8A 3.5453 no . 3_565
C3 H14C 3.4310 no . 3_565
C3 H16C 3.5936 no . 3_565
C4 H18B 3.5032 no . 2_645
C4 H30C 3.2518 no . 2_645
C6 H23C 3.3883 no . 6_465
C6 H27B 2.8591 no . 2_655
C6 H28B 3.1729 no . 2_655
C7 H2A 3.5757 no . 3_564
C7 H3C 3.5336 no . 3_564
C7 H18C 3.3744 no . 4_664
C7 H28B 3.1294 no . 2_655
C8 H2C 3.4963 no . 3_564
C8 H22A 3.2422 no . 6_465
C10 H14A 3.5734 no . 3_565
C10 H24A 3.3977 no . 4_665
C10 H31A 3.4373 no . 4_665
C10 H32C 3.1569 no . 4_665
C11 H24A 3.1994 no . 4_665
C12 H26B 3.5669 no . 2_655
C14 H3A 3.5732 no . 3_564
C14 H24C 3.3213 no . 2_645
C14 H32A 3.1549 no . 2_645
C14 H32B 2.9728 no . 2_645
C14 H32C 3.3930 no . 2_645
C15 H16A 3.4586 no . 5_665
C15 H24C 3.4060 no . 2_645
C16 H3A 3.4469 no . 3_564
C16 H15A 3.5877 no . 5_665
C16 H16A 3.1786 no . 5_665
C16 H16B 3.4965 no . 5_665
C18 H4C 3.3523 no . 2_655
C18 H31A 3.3022 no . 4_665
C18 H31B 2.9591 no . 4_665
C19 H28A 3.4614 no . 3_565
C19 H28C 3.3002 no . 3_565
C20 H2A 3.5025 no . 2_655
C24 H10A 3.5507 no . 4_664
C24 H11C 3.5291 no . 4_664
C24 H14A 3.4353 no . 2_655
C24 H15C 3.3107 no . 2_655
C26 H6C 3.5791 no . 2_645
C26 H30B 3.4567 no . 2_645
C27 H6B 3.3522 no . 2_645
C27 H6C 3.3609 no . 2_645
C28 H6B 3.5629 no . 2_645
C28 H19A 2.8988 no . 3_564
C30 H4B 3.3189 no . 2_655
C31 H10A 3.3789 no . 4_664
C31 H18A 3.2687 no . 4_664
C31 H18C 2.9154 no . 4_664
C32 H4B 3.4699 no . 2_655
C32 H10A 3.1432 no . 4_664
C32 H14A 2.9328 no . 2_655
C32 H14B 2.9975 no . 2_655
H2A C7 3.5757 no . 3_565
H2A C20 3.5025 no . 2_645
H2A H7B 3.4195 no . 3_565
H2A H7C 2.9038 no . 3_565
H2A H8A 3.0087 no . 3_565
H2A H8B 3.4805 no . 3_565
H2A H18B 3.5851 no . 2_645
H2A H18C 3.4953 no . 2_645
H2A H20A 3.0808 no . 2_645
H2A H20C 3.0234 no . 2_645
H2B H20A 3.4460 no . 2_645
H2B H22C 3.2999 no . 2_645
H2B H32A 2.7281 no . 2_645
H2C C8 3.4963 no . 3_565
H2C H8A 2.6777 no . 3_565
H2C H8B 3.4799 no . 3_565
H3A C14 3.5732 no . 3_565
H3A C16 3.4469 no . 3_565
H3A H7C 3.4956 no . 3_565
H3A H8A 3.0238 no . 3_565
H3A H14A 3.4899 no . 3_565
H3A H14C 2.8908 no . 3_565
H3A H16B 3.3768 no . 3_565
H3A H16C 2.7166 no . 3_565
H3B S3 3.5198 no . 3_565
H3B H14C 3.3793 no . 3_565
H3C Au3 3.0991 no . 3_565
H3C S3 3.1831 no . 3_565
H3C C7 3.5336 no . 3_565
H3C H7C 2.5622 no . 3_565
H3C H8A 3.3147 no . 3_565
H3C H14C 3.4880 no . 3_565
H3C H31C 3.2955 no . 3_565
H4B C30 3.3189 no . 2_645
H4B C32 3.4699 no . 2_645
H4B H18B 3.5492 no . 2_645
H4B H30B 3.1035 no . 2_645
H4B H30C 2.7078 no . 2_645
H4B H32A 2.9155 no . 2_645
H4B H32B 3.2314 no . 2_645
H4C C18 3.3523 no . 2_645
H4C H18B 2.6486 no . 2_645
H4C H18C 3.1826 no . 2_645
H4C H30C 2.9132 no . 2_645
H6A H23C 2.9012 no . 6_465
H6A H24B 3.3567 no . 6_465
H6A H27B 3.1588 no . 2_655
H6B C27 3.3522 no . 2_655
H6B C28 3.5629 no . 2_655
H6B H23C 2.9765 no . 6_465
H6B H27A 3.4525 no . 2_655
H6B H27B 2.5392 no . 2_655
H6B H28B 2.7357 no . 2_655
H6C C26 3.5791 no . 2_655
H6C C27 3.3609 no . 2_655
H6C H26B 2.7572 no . 2_655
H6C H27B 2.4580 no . 2_655
H6C H28B 2.8209 no . 2_655
H7A H18C 3.4668 no . 4_664
H7A H26B 3.5635 no . 2_655
H7A H28B 2.7614 no . 2_655
H7B H2A 3.4195 no . 3_564
H7B H18C 2.9585 no . 4_664
H7B H19A 3.2154 no . 4_664
H7B H20C 2.7915 no . 4_664
H7B H28B 2.6969 no . 2_655
H7C C3 3.3896 no . 3_564
H7C H2A 2.9038 no . 3_564
H7C H3A 3.4956 no . 3_564
H7C H3C 2.5622 no . 3_564
H7C H18C 3.1579 no . 4_664
H8A C2 3.2607 no . 3_564
H8A C3 3.5453 no . 3_564
H8A H2A 3.0087 no . 3_564
H8A H2C 2.6777 no . 3_564
H8A H3A 3.0238 no . 3_564
H8A H3C 3.3147 no . 3_564
H8B H2A 3.4805 no . 3_564
H8B H2C 3.4799 no . 3_564
H8B H22A 2.7120 no . 6_465
H8C H15C 3.2279 no . 5_665
H8C H22A 2.8867 no . 6_465
H8C H24B 2.8394 no . 6_465
H10A S4 3.4311 no . 4_665
H10A C24 3.5507 no . 4_665
H10A C31 3.3789 no . 4_665
H10A C32 3.1432 no . 4_665
H10A H14A 3.5022 no . 3_565
H10A H24A 2.8639 no . 4_665
H10A H24C 3.3545 no . 4_665
H10A H31A 2.5887 no . 4_665
H10A H31B 3.5337 no . 4_665
H10A H32B 3.1681 no . 4_665
H10A H32C 2.3758 no . 4_665
H10B H31A 3.4981 no . 4_665
H10B H32C 3.4881 no . 4_665
H10C H14A 2.9403 no . 3_565
H10C H16B 3.5294 no . 3_565
H10C H24A 3.1751 no . 4_665
H10C H24C 3.3576 no . 4_665
H10C H32C 3.2182 no . 4_665
H11A H24A 2.9958 no . 4_665
H11A H24B 3.5287 no . 4_665
H11C S4 3.0758 no . 4_665
H11C C24 3.5291 no . 4_665
H11C H24A 2.5944 no . 4_665
H12A H26B 3.3162 no . 2_655
H12A H31A 3.1699 no . 4_665
H12B H26B 2.9403 no . 2_655
H14A C10 3.5734 no . 3_564
H14A C24 3.4353 no . 2_645
H14A C32 2.9328 no . 2_645
H14A H3A 3.4899 no . 3_564
H14A H10A 3.5022 no . 3_564
H14A H10C 2.9403 no . 3_564
H14A H24C 2.5329 no . 2_645
H14A H32A 2.8944 no . 2_645
H14A H32B 2.6895 no . 2_645
H14A H32C 2.7161 no . 2_645
H14B C32 2.9975 no . 2_645
H14B H24C 3.4014 no . 2_645
H14B H32A 2.5715 no . 2_645
H14B H32B 2.7087 no . 2_645
H14B H32C 3.2603 no . 2_645
H14C C3 3.4310 no . 3_564
H14C H3A 2.8908 no . 3_564
H14C H3B 3.3793 no . 3_564
H14C H3C 3.4880 no . 3_564
H14C H32B 3.0245 no . 2_645
H15A C16 3.5877 no . 5_665
H15A H16A 3.2523 no . 5_665
H15A H16B 3.1556 no . 5_665
H15B H22C 3.0619 no . 2_645
H15B H24C 3.3425 no . 2_645
H15C C24 3.3107 no . 2_645
H15C H8C 3.2279 no . 5_665
H15C H16A 2.9139 no . 5_665
H15C H16B 3.5963 no . 5_665
H15C H22A 3.3495 no . 2_645
H15C H22C 3.3294 no . 2_645
H15C H24B 3.0030 no . 2_645
H15C H24C 2.7505 no . 2_645
H16A C15 3.4586 no . 5_665
H16A C16 3.1786 no . 5_665
H16A H15A 3.2523 no . 5_665
H16A H15C 2.9139 no . 5_665
H16A H16A 2.7968 no . 5_665
H16A H16B 2.7173 no . 5_665
H16B Au1 3.1449 no . 3_564
H16B S1 3.1497 no . 3_564
H16B C16 3.4965 no . 5_665
H16B H3A 3.3768 no . 3_564
H16B H10C 3.5294 no . 3_564
H16B H15A 3.1556 no . 5_665
H16B H15C 3.5963 no . 5_665
H16B H16A 2.7173 no . 5_665
H16B H16B 3.4737 no . 5_665
H16C S1 3.5308 no . 3_564
H16C C3 3.5936 no . 3_564
H16C H3A 2.7166 no . 3_564
H18A C31 3.2687 no . 4_665
H18A H31A 2.9187 no . 4_665
H18A H31B 2.7630 no . 4_665
H18B C4 3.5032 no . 2_655
H18B H2A 3.5851 no . 2_655
H18B H4B 3.5492 no . 2_655
H18B H4C 2.6486 no . 2_655
H18B H31A 3.5094 no . 4_665
H18B H31B 3.5225 no . 4_665
H18C C7 3.3744 no . 4_665
H18C C31 2.9154 no . 4_665
H18C H2A 3.4953 no . 2_655
H18C H4C 3.1826 no . 2_655
H18C H7A 3.4668 no . 4_665
H18C H7B 2.9585 no . 4_665
H18C H7C 3.1579 no . 4_665
H18C H31A 2.9707 no . 4_665
H18C H31B 2.3117 no . 4_665
H18C H31C 3.0174 no . 4_665
H19A C28 2.8988 no . 3_565
H19A H7B 3.2154 no . 4_665
H19A H28A 2.8069 no . 3_565
H19A H28B 2.8433 no . 3_565
H19A H28C 2.5571 no . 3_565
H19B H28C 3.3995 no . 3_565
H19C H28A 3.2729 no . 3_565
H19C H28C 3.4971 no . 3_565
H20A H2A 3.0808 no . 2_655
H20A H2B 3.4460 no . 2_655
H20C H2A 3.0234 no . 2_655
H20C H7B 2.7915 no . 4_665
H22A C8 3.2422 no . 6_565
H22A H8B 2.7120 no . 6_565
H22A H8C 2.8867 no . 6_565
H22A H15C 3.3495 no . 2_655
H22C H2B 3.2999 no . 2_655
H22C H15B 3.0619 no . 2_655
H22C H15C 3.3294 no . 2_655
H23C C6 3.3883 no . 6_565
H23C H6A 2.9012 no . 6_565
H23C H6B 2.9765 no . 6_565
H24A C10 3.3977 no . 4_664
H24A C11 3.1994 no . 4_664
H24A H10A 2.8639 no . 4_664
H24A H10C 3.1751 no . 4_664
H24A H11A 2.9958 no . 4_664
H24A H11C 2.5944 no . 4_664
H24B S2 2.9656 no . 6_565
H24B H6A 3.3567 no . 6_565
H24B H8C 2.8394 no . 6_565
H24B H11A 3.5287 no . 4_664
H24B H15C 3.0030 no . 2_655
H24C C14 3.3213 no . 2_655
H24C C15 3.4060 no . 2_655
H24C H10A 3.3545 no . 4_664
H24C H10C 3.3576 no . 4_664
H24C H14A 2.5329 no . 2_655
H24C H14B 3.4014 no . 2_655
H24C H15B 3.3425 no . 2_655
H24C H15C 2.7505 no . 2_655
H26B C12 3.5669 no . 2_645
H26B H6C 2.7572 no . 2_645
H26B H7A 3.5635 no . 2_645
H26B H12A 3.3162 no . 2_645
H26B H12B 2.9403 no . 2_645
H26B H30B 2.9585 no . 2_645
H26C H30B 3.0788 no . 2_645
H27A H6B 3.4525 no . 2_645
H27B C6 2.8591 no . 2_645
H27B H6A 3.1588 no . 2_645
H27B H6B 2.5392 no . 2_645
H27B H6C 2.4580 no . 2_645
H28A C19 3.4614 no . 3_564
H28A H19A 2.8069 no . 3_564
H28A H19C 3.2729 no . 3_564
H28A H30B 3.3128 no . 2_645
H28B C6 3.1729 no . 2_645
H28B C7 3.1294 no . 2_645
H28B H6B 2.7357 no . 2_645
H28B H6C 2.8209 no . 2_645
H28B H7A 2.7614 no . 2_645
H28B H7B 2.6969 no . 2_645
H28B H19A 2.8433 no . 3_564
H28B H30B 3.4393 no . 2_645
H28C C19 3.3002 no . 3_564
H28C H19A 2.5571 no . 3_564
H28C H19B 3.3995 no . 3_564
H28C H19C 3.4971 no . 3_564
H30B C26 3.4567 no . 2_655
H30B H4B 3.1035 no . 2_655
H30B H26B 2.9585 no . 2_655
H30B H26C 3.0788 no . 2_655
H30B H28A 3.3128 no . 2_655
H30B H28B 3.4393 no . 2_655
H30C C4 3.2518 no . 2_655
H30C H4B 2.7078 no . 2_655
H30C H4C 2.9132 no . 2_655
H31A C10 3.4373 no . 4_664
H31A C18 3.3022 no . 4_664
H31A H10A 2.5887 no . 4_664
H31A H10B 3.4981 no . 4_664
H31A H12A 3.1699 no . 4_664
H31A H18A 2.9187 no . 4_664
H31A H18B 3.5094 no . 4_664
H31A H18C 2.9707 no . 4_664
H31B C18 2.9591 no . 4_664
H31B H10A 3.5337 no . 4_664
H31B H18A 2.7630 no . 4_664
H31B H18B 3.5225 no . 4_664
H31B H18C 2.3117 no . 4_664
H31C H3C 3.2955 no . 3_564
H31C H18C 3.0174 no . 4_664
H32A C2 3.5551 no . 2_655
H32A C14 3.1549 no . 2_655
H32A H2B 2.7281 no . 2_655
H32A H4B 2.9155 no . 2_655
H32A H14A 2.8944 no . 2_655
H32A H14B 2.5715 no . 2_655
H32B C14 2.9728 no . 2_655
H32B H4B 3.2314 no . 2_655
H32B H10A 3.1681 no . 4_664
H32B H14A 2.6895 no . 2_655
H32B H14B 2.7087 no . 2_655
H32B H14C 3.0245 no . 2_655
H32C C10 3.1569 no . 4_664
H32C C14 3.3930 no . 2_655
H32C H10A 2.3758 no . 4_664
H32C H10B 3.4881 no . 4_664
H32C H10C 3.2182 no . 4_664
H32C H14A 2.7161 no . 2_655
H32C H14B 3.2603 no . 2_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
