# 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_str0938
_database_code_depnum_ccdc_archive 'CCDC 934322'
_audit_update_record             
;
2013-04-16 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
#TrackingRef 'STR0938.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 Hg N2 P S'
_chemical_formula_weight         611.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.955(3)
_cell_length_b                   10.643(4)
_cell_length_c                   12.059(4)
_cell_angle_alpha                103.936(5)
_cell_angle_beta                 102.011(5)
_cell_angle_gamma                101.091(5)
_cell_volume                     1054.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    7.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8623
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         28.48
_reflns_number_total             4657
_reflns_number_gt                3744
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0223P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4657
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.52272(3) 0.54870(2) 0.736760(18) 0.02570(8) Uani 1 1 d . . .
P1 P 0.39039(16) 0.33184(13) 0.73428(11) 0.0217(3) Uani 1 1 d . . .
S1 S 0.65636(18) 0.77032(14) 0.84917(12) 0.0322(3) Uani 1 1 d . . .
N1 N 0.7153(5) 0.5814(4) 0.6378(3) 0.0249(10) Uani 1 1 d . . .
N2 N 0.6887(5) 0.4487(4) 0.4361(4) 0.0296(11) Uani 1 1 d . . .
C1 C 0.7038(6) 0.5147(5) 0.5308(5) 0.0250(12) Uani 1 1 d . . .
C2 C 0.8192(6) 0.7916(5) 0.7893(4) 0.0278(13) Uani 1 1 d . . .
C3 C 0.8338(7) 0.6981(6) 0.6915(4) 0.0294(13) Uani 1 1 d . . .
C4 C 0.9682(7) 0.7253(6) 0.6535(5) 0.0328(14) Uani 1 1 d . . .
H4A H 0.9817 0.6608 0.5891 0.039 Uiso 1 1 calc R . .
C5 C 1.0818(7) 0.8420(6) 0.7059(5) 0.0411(16) Uani 1 1 d . . .
H5A H 1.1735 0.8581 0.6783 0.049 Uiso 1 1 calc R . .
C6 C 1.0642(7) 0.9366(6) 0.7983(5) 0.0385(15) Uani 1 1 d . . .
H6A H 1.1425 1.0190 0.8342 0.046 Uiso 1 1 calc R . .
C7 C 0.9343(7) 0.9114(6) 0.8381(5) 0.0356(14) Uani 1 1 d . . .
H7A H 0.9217 0.9779 0.9014 0.043 Uiso 1 1 calc R . .
C8 C 0.2052(6) 0.3291(5) 0.7689(4) 0.0227(12) Uani 1 1 d . . .
C9 C 0.1766(6) 0.2979(5) 0.8682(4) 0.0262(12) Uani 1 1 d . . .
H9A H 0.2545 0.2725 0.9186 0.031 Uiso 1 1 calc R . .
C10 C 0.0367(7) 0.3035(6) 0.8943(5) 0.0372(15) Uani 1 1 d . . .
H10A H 0.0173 0.2825 0.9631 0.045 Uiso 1 1 calc R . .
C11 C -0.0763(7) 0.3393(6) 0.8214(6) 0.0431(16) Uani 1 1 d . . .
H11A H -0.1738 0.3430 0.8399 0.052 Uiso 1 1 calc R . .
C12 C -0.0490(7) 0.3696(7) 0.7220(5) 0.0431(16) Uani 1 1 d . . .
H12A H -0.1281 0.3935 0.6714 0.052 Uiso 1 1 calc R . .
C13 C 0.0910(7) 0.3657(6) 0.6953(5) 0.0316(13) Uani 1 1 d . . .
H13A H 0.1102 0.3878 0.6269 0.038 Uiso 1 1 calc R . .
C14 C 0.5079(6) 0.2809(5) 0.8460(4) 0.0215(11) Uani 1 1 d . . .
C15 C 0.5016(6) 0.1474(6) 0.8338(5) 0.0286(13) Uani 1 1 d . . .
H15A H 0.4359 0.0810 0.7639 0.034 Uiso 1 1 calc R . .
C16 C 0.5889(7) 0.1107(6) 0.9213(5) 0.0367(14) Uani 1 1 d . . .
H16A H 0.5837 0.0187 0.9126 0.044 Uiso 1 1 calc R . .
C17 C 0.6838(7) 0.2057(6) 1.0214(5) 0.0387(15) Uani 1 1 d . . .
H17A H 0.7455 0.1797 1.0820 0.046 Uiso 1 1 calc R . .
C18 C 0.6906(7) 0.3362(6) 1.0351(5) 0.0326(14) Uani 1 1 d . . .
H18A H 0.7564 0.4019 1.1054 0.039 Uiso 1 1 calc R . .
C19 C 0.6025(6) 0.3744(6) 0.9475(5) 0.0285(13) Uani 1 1 d . . .
H19A H 0.6074 0.4666 0.9577 0.034 Uiso 1 1 calc R . .
C20 C 0.3527(6) 0.2051(5) 0.5975(4) 0.0216(11) Uani 1 1 d . . .
C21 C 0.2298(6) 0.0925(5) 0.5625(5) 0.0302(13) Uani 1 1 d . . .
H21A H 0.1594 0.0818 0.6106 0.036 Uiso 1 1 calc R . .
C22 C 0.2085(7) -0.0036(6) 0.4596(5) 0.0350(14) Uani 1 1 d . . .
H22A H 0.1250 -0.0826 0.4365 0.042 Uiso 1 1 calc R . .
C23 C 0.3075(7) 0.0135(6) 0.3891(5) 0.0372(15) Uani 1 1 d . . .
H23A H 0.2909 -0.0530 0.3161 0.045 Uiso 1 1 calc R . .
C24 C 0.4297(7) 0.1248(6) 0.4223(5) 0.0351(14) Uani 1 1 d . . .
H24A H 0.4987 0.1356 0.3732 0.042 Uiso 1 1 calc R . .
C25 C 0.4522(7) 0.2206(5) 0.5263(4) 0.0291(13) Uani 1 1 d . . .
H25A H 0.5372 0.2986 0.5498 0.035 Uiso 1 1 calc R . .


_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
Hg1 N1 2.312(4) . ?
Hg1 S1 2.3520(15) . ?
Hg1 P1 2.3731(15) . ?
Hg1 N2 2.517(5) 2_666 ?
P1 C20 1.783(5) . ?
P1 C14 1.788(5) . ?
P1 C8 1.789(5) . ?
S1 C2 1.757(6) . ?
N1 C1 1.287(6) . ?
N1 C3 1.381(7) . ?
N2 C1 1.153(6) . ?
N2 Hg1 2.517(5) 2_666 ?
C2 C7 1.383(8) . ?
C2 C3 1.396(7) . ?
C3 C4 1.380(7) . ?
C4 C5 1.358(8) . ?
C5 C6 1.369(9) . ?
C6 C7 1.353(8) . ?
C8 C9 1.377(7) . ?
C8 C13 1.389(7) . ?
C9 C10 1.363(7) . ?
C10 C11 1.372(8) . ?
C11 C12 1.371(8) . ?
C12 C13 1.363(7) . ?
C14 C19 1.365(7) . ?
C14 C15 1.381(7) . ?
C15 C16 1.361(8) . ?
C16 C17 1.363(8) . ?
C17 C18 1.346(8) . ?
C18 C19 1.374(7) . ?
C20 C21 1.372(7) . ?
C20 C25 1.374(7) . ?
C21 C22 1.356(7) . ?
C22 C23 1.367(8) . ?
C23 C24 1.360(8) . ?
C24 C25 1.362(7) . ?

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
N1 Hg1 S1 81.76(11) . . ?
N1 Hg1 P1 122.04(11) . . ?
S1 Hg1 P1 147.76(5) . . ?
N1 Hg1 N2 91.86(14) . 2_666 ?
S1 Hg1 N2 109.18(11) . 2_666 ?
P1 Hg1 N2 92.66(11) . 2_666 ?
C20 P1 C14 107.0(2) . . ?
C20 P1 C8 107.1(2) . . ?
C14 P1 C8 106.2(2) . . ?
C20 P1 Hg1 114.73(18) . . ?
C14 P1 Hg1 109.15(18) . . ?
C8 P1 Hg1 112.18(18) . . ?
C2 S1 Hg1 99.64(19) . . ?
C1 N1 C3 119.0(4) . . ?
C1 N1 Hg1 124.8(4) . . ?
C3 N1 Hg1 114.8(3) . . ?
C1 N2 Hg1 121.4(4) . 2_666 ?
N2 C1 N1 176.2(6) . . ?
C7 C2 C3 118.6(5) . . ?
C7 C2 S1 117.7(4) . . ?
C3 C2 S1 123.6(4) . . ?
C4 C3 N1 122.5(5) . . ?
C4 C3 C2 118.3(5) . . ?
N1 C3 C2 119.1(5) . . ?
C5 C4 C3 121.6(6) . . ?
C4 C5 C6 120.2(6) . . ?
C7 C6 C5 119.3(6) . . ?
C6 C7 C2 121.9(6) . . ?
C9 C8 C13 119.8(5) . . ?
C9 C8 P1 122.0(4) . . ?
C13 C8 P1 118.1(4) . . ?
C10 C9 C8 120.0(5) . . ?
C9 C10 C11 120.1(5) . . ?
C12 C11 C10 120.2(5) . . ?
C13 C12 C11 120.4(6) . . ?
C12 C13 C8 119.5(5) . . ?
C19 C14 C15 118.7(5) . . ?
C19 C14 P1 120.0(4) . . ?
C15 C14 P1 121.3(4) . . ?
C16 C15 C14 120.3(5) . . ?
C15 C16 C17 120.0(5) . . ?
C18 C17 C16 120.4(6) . . ?
C17 C18 C19 120.1(5) . . ?
C14 C19 C18 120.5(5) . . ?
C21 C20 C25 119.4(5) . . ?
C21 C20 P1 122.1(4) . . ?
C25 C20 P1 118.5(4) . . ?
C22 C21 C20 120.2(5) . . ?
C21 C22 C23 119.8(6) . . ?
C24 C23 C22 120.7(5) . . ?
C23 C24 C25 119.5(5) . . ?
C24 C25 C20 120.4(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
N1 Hg1 P1 C20 -36.2(2) . . . . ?
S1 Hg1 P1 C20 -168.65(19) . . . . ?
N2 Hg1 P1 C20 57.7(2) 2_666 . . . ?
N1 Hg1 P1 C14 83.8(2) . . . . ?
S1 Hg1 P1 C14 -48.6(2) . . . . ?
N2 Hg1 P1 C14 177.72(19) 2_666 . . . ?
N1 Hg1 P1 C8 -158.7(2) . . . . ?
S1 Hg1 P1 C8 68.8(2) . . . . ?
N2 Hg1 P1 C8 -64.8(2) 2_666 . . . ?
N1 Hg1 S1 C2 -7.4(2) . . . . ?
P1 Hg1 S1 C2 133.45(18) . . . . ?
N2 Hg1 S1 C2 -96.5(2) 2_666 . . . ?
S1 Hg1 N1 C1 -157.5(4) . . . . ?
P1 Hg1 N1 C1 46.0(5) . . . . ?
N2 Hg1 N1 C1 -48.3(4) 2_666 . . . ?
S1 Hg1 N1 C3 9.2(3) . . . . ?
P1 Hg1 N1 C3 -147.4(3) . . . . ?
N2 Hg1 N1 C3 118.3(4) 2_666 . . . ?
Hg1 N2 C1 N1 97(9) 2_666 . . . ?
C3 N1 C1 N2 160(9) . . . . ?
Hg1 N1 C1 N2 -34(9) . . . . ?
Hg1 S1 C2 C7 -176.7(4) . . . . ?
Hg1 S1 C2 C3 7.2(5) . . . . ?
C1 N1 C3 C4 -21.2(8) . . . . ?
Hg1 N1 C3 C4 171.3(4) . . . . ?
C1 N1 C3 C2 160.0(5) . . . . ?
Hg1 N1 C3 C2 -7.5(6) . . . . ?
C7 C2 C3 C4 4.7(8) . . . . ?
S1 C2 C3 C4 -179.2(4) . . . . ?
C7 C2 C3 N1 -176.4(5) . . . . ?
S1 C2 C3 N1 -0.3(7) . . . . ?
N1 C3 C4 C5 178.5(5) . . . . ?
C2 C3 C4 C5 -2.6(8) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C5 C6 C7 C2 1.1(9) . . . . ?
C3 C2 C7 C6 -4.1(8) . . . . ?
S1 C2 C7 C6 179.6(4) . . . . ?
C20 P1 C8 C9 116.7(4) . . . . ?
C14 P1 C8 C9 2.6(5) . . . . ?
Hg1 P1 C8 C9 -116.6(4) . . . . ?
C20 P1 C8 C13 -66.3(5) . . . . ?
C14 P1 C8 C13 179.6(4) . . . . ?
Hg1 P1 C8 C13 60.4(4) . . . . ?
C13 C8 C9 C10 -0.2(8) . . . . ?
P1 C8 C9 C10 176.7(4) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C11 C12 C13 C8 0.8(9) . . . . ?
C9 C8 C13 C12 -0.4(8) . . . . ?
P1 C8 C13 C12 -177.5(5) . . . . ?
C20 P1 C14 C19 155.8(4) . . . . ?
C8 P1 C14 C19 -90.1(5) . . . . ?
Hg1 P1 C14 C19 31.1(4) . . . . ?
C20 P1 C14 C15 -26.3(5) . . . . ?
C8 P1 C14 C15 87.9(4) . . . . ?
Hg1 P1 C14 C15 -151.0(4) . . . . ?
C19 C14 C15 C16 -0.3(8) . . . . ?
P1 C14 C15 C16 -178.3(4) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C15 C16 C17 C18 0.7(9) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C15 C14 C19 C18 0.6(8) . . . . ?
P1 C14 C19 C18 178.6(4) . . . . ?
C17 C18 C19 C14 -0.2(8) . . . . ?
C14 P1 C20 C21 85.2(5) . . . . ?
C8 P1 C20 C21 -28.4(5) . . . . ?
Hg1 P1 C20 C21 -153.6(4) . . . . ?
C14 P1 C20 C25 -93.8(4) . . . . ?
C8 P1 C20 C25 152.7(4) . . . . ?
Hg1 P1 C20 C25 27.5(5) . . . . ?
C25 C20 C21 C22 1.1(8) . . . . ?
P1 C20 C21 C22 -177.8(4) . . . . ?
C20 C21 C22 C23 -1.7(9) . . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C22 C23 C24 C25 -0.7(9) . . . . ?
C23 C24 C25 C20 0.1(9) . . . . ?
C21 C20 C25 C24 -0.4(8) . . . . ?
P1 C20 C25 C24 178.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.875
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.158
####################################################################### 
# 
# 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_str0940
_database_code_depnum_ccdc_archive 'CCDC 934323'
_audit_update_record             
;
2013-04-16 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
#TrackingRef 'STR0940.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H20 Br Cl6 Hg N2 P S'
_chemical_formula_weight         928.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.444(3)
_cell_length_b                   12.224(3)
_cell_length_c                   13.807(4)
_cell_angle_alpha                86.793(4)
_cell_angle_beta                 79.034(4)
_cell_angle_gamma                87.326(5)
_cell_volume                     1561.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    6.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1607
_exptl_absorpt_correction_T_max  0.4065
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12571
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         28.25
_reflns_number_total             6784
_reflns_number_gt                5189
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6784
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.32857(3) 0.06163(2) 0.494002(18) 0.02173(9) Uani 1 1 d . . .
Br1 Br 0.61325(9) -0.21538(6) 0.04135(5) 0.0402(2) Uani 1 1 d . . .
P1 P 0.14473(16) 0.16905(13) 0.59079(12) 0.0198(3) Uani 1 1 d . . .
S1 S 0.42301(16) -0.11037(12) 0.42660(11) 0.0202(3) Uani 1 1 d . . .
N1 N 0.4539(5) 0.1251(4) 0.3466(4) 0.0245(12) Uani 1 1 d . . .
N2 N 0.4912(6) 0.3211(5) 0.3165(4) 0.0348(14) Uani 1 1 d . . .
C1 C 0.4743(7) 0.2279(5) 0.3266(5) 0.0238(14) Uani 1 1 d . . .
C2 C 0.4820(6) -0.0634(5) 0.3036(4) 0.0166(12) Uani 1 1 d . . .
C3 C 0.4936(6) 0.0477(5) 0.2755(4) 0.0207(13) Uani 1 1 d . . .
C4 C 0.5440(6) 0.0767(5) 0.1765(5) 0.0226(14) Uani 1 1 d . . .
H4A H 0.5533 0.1521 0.1566 0.027 Uiso 1 1 calc R . .
C5 C 0.5804(7) 0.0002(5) 0.1074(5) 0.0265(15) Uani 1 1 d . . .
H5A H 0.6142 0.0221 0.0401 0.032 Uiso 1 1 calc R . .
C6 C 0.5680(6) -0.1089(5) 0.1356(4) 0.0231(14) Uani 1 1 d . . .
C7 C 0.5193(6) -0.1400(5) 0.2332(5) 0.0225(14) Uani 1 1 d . . .
H7A H 0.5113 -0.2157 0.2521 0.027 Uiso 1 1 calc R . .
C8 C 0.2196(6) 0.2795(5) 0.6417(5) 0.0203(13) Uani 1 1 d . . .
C9 C 0.3313(7) 0.3349(5) 0.5844(5) 0.0281(15) Uani 1 1 d . . .
H9A H 0.3684 0.3141 0.5188 0.034 Uiso 1 1 calc R . .
C10 C 0.3884(8) 0.4192(6) 0.6214(5) 0.0336(17) Uani 1 1 d . . .
H10A H 0.4659 0.4574 0.5820 0.040 Uiso 1 1 calc R . .
C11 C 0.3343(8) 0.4495(5) 0.7160(5) 0.0330(17) Uani 1 1 d . . .
H11A H 0.3754 0.5083 0.7419 0.040 Uiso 1 1 calc R . .
C12 C 0.2229(8) 0.3962(6) 0.7726(5) 0.0337(17) Uani 1 1 d . . .
H12A H 0.1854 0.4182 0.8377 0.040 Uiso 1 1 calc R . .
C13 C 0.1645(7) 0.3105(5) 0.7359(5) 0.0292(16) Uani 1 1 d . . .
H13A H 0.0864 0.2728 0.7753 0.035 Uiso 1 1 calc R . .
C14 C 0.0199(7) 0.2260(5) 0.5177(4) 0.0203(13) Uani 1 1 d . . .
C15 C -0.0109(8) 0.1678(6) 0.4418(5) 0.0324(16) Uani 1 1 d . . .
H15A H 0.0368 0.0993 0.4254 0.039 Uiso 1 1 calc R . .
C16 C -0.1131(8) 0.2123(6) 0.3906(6) 0.0400(19) Uani 1 1 d . . .
H16A H -0.1365 0.1728 0.3388 0.048 Uiso 1 1 calc R . .
C17 C -0.1804(8) 0.3085(6) 0.4111(6) 0.0373(18) Uani 1 1 d . . .
H17A H -0.2510 0.3361 0.3745 0.045 Uiso 1 1 calc R . .
C18 C -0.1488(8) 0.3677(6) 0.4841(6) 0.042(2) Uani 1 1 d . . .
H18A H -0.1952 0.4374 0.4968 0.051 Uiso 1 1 calc R . .
C19 C -0.0495(7) 0.3271(6) 0.5400(6) 0.0351(17) Uani 1 1 d . . .
H19A H -0.0291 0.3672 0.5923 0.042 Uiso 1 1 calc R . .
C20 C 0.0476(7) 0.0901(5) 0.6918(5) 0.0233(14) Uani 1 1 d . . .
C21 C 0.1274(7) 0.0332(5) 0.7548(5) 0.0292(16) Uani 1 1 d . . .
H21A H 0.2295 0.0376 0.7426 0.035 Uiso 1 1 calc R . .
C22 C 0.0600(7) -0.0290(6) 0.8341(5) 0.0335(17) Uani 1 1 d . . .
H22A H 0.1149 -0.0665 0.8775 0.040 Uiso 1 1 calc R . .
C23 C -0.0863(7) -0.0371(6) 0.8509(5) 0.0333(17) Uani 1 1 d . . .
H23A H -0.1331 -0.0816 0.9051 0.040 Uiso 1 1 calc R . .
C24 C -0.1657(7) 0.0189(6) 0.7894(5) 0.0343(17) Uani 1 1 d . . .
H24A H -0.2676 0.0130 0.8016 0.041 Uiso 1 1 calc R . .
C25 C -0.1007(7) 0.0833(5) 0.7110(5) 0.0241(14) Uani 1 1 d . . .
H25A H -0.1571 0.1231 0.6699 0.029 Uiso 1 1 calc R . .
C26 C 0.7080(9) 0.5158(7) 0.7736(6) 0.049(2) Uani 1 1 d . . .
H26A H 0.6347 0.5451 0.7343 0.059 Uiso 1 1 calc R . .
C27 C 0.8662(8) 0.3354(6) 0.0083(6) 0.044(2) Uani 1 1 d . . .
H27A H 0.8535 0.3957 -0.0417 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.7154(3) 0.37366(19) 0.7719(2) 0.0666(7) Uani 1 1 d . . .
Cl2 Cl 0.6533(3) 0.5544(2) 0.89537(19) 0.0685(7) Uani 1 1 d . . .
Cl3 Cl 0.8723(3) 0.5655(2) 0.7200(2) 0.0828(8) Uani 1 1 d . . .
Cl4 Cl 0.7233(3) 0.3413(2) 0.1041(2) 0.0895(10) Uani 1 1 d . . .
Cl5 Cl 1.0237(3) 0.3551(3) 0.0515(2) 0.0900(9) Uani 1 1 d . . .
Cl6 Cl 0.8767(3) 0.21139(18) -0.04750(16) 0.0729(8) Uani 1 1 d . . .


_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
Hg1 N1 2.266(5) . ?
Hg1 P1 2.3718(16) . ?
Hg1 S1 2.4105(16) . ?
Hg1 S1 2.8710(17) 2_656 ?
Br1 C6 1.870(6) . ?
P1 C20 1.779(6) . ?
P1 C14 1.786(6) . ?
P1 C8 1.789(7) . ?
S1 C2 1.757(6) . ?
S1 Hg1 2.8710(17) 2_656 ?
N1 C1 1.287(8) . ?
N1 C3 1.390(8) . ?
N2 C1 1.154(8) . ?
C2 C7 1.374(9) . ?
C2 C3 1.394(8) . ?
C3 C4 1.391(8) . ?
C4 C5 1.359(9) . ?
C5 C6 1.372(9) . ?
C6 C7 1.377(8) . ?
C8 C13 1.373(9) . ?
C8 C9 1.374(9) . ?
C9 C10 1.352(9) . ?
C10 C11 1.373(10) . ?
C11 C12 1.355(10) . ?
C12 C13 1.371(10) . ?
C14 C15 1.382(9) . ?
C14 C19 1.394(9) . ?
C15 C16 1.376(9) . ?
C16 C17 1.329(10) . ?
C17 C18 1.358(11) . ?
C18 C19 1.381(9) . ?
C20 C25 1.380(9) . ?
C20 C21 1.394(8) . ?
C21 C22 1.367(9) . ?
C22 C23 1.364(9) . ?
C23 C24 1.372(9) . ?
C24 C25 1.366(9) . ?
C26 Cl3 1.710(9) . ?
C26 Cl1 1.736(9) . ?
C26 Cl2 1.748(9) . ?
C27 Cl4 1.703(8) . ?
C27 Cl6 1.729(8) . ?
C27 Cl5 1.735(9) . ?

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
N1 Hg1 P1 122.19(13) . . ?
N1 Hg1 S1 80.76(14) . . ?
P1 Hg1 S1 151.40(6) . . ?
N1 Hg1 S1 86.06(14) . 2_656 ?
P1 Hg1 S1 101.62(5) . 2_656 ?
S1 Hg1 S1 96.43(5) . 2_656 ?
C20 P1 C14 108.4(3) . . ?
C20 P1 C8 107.0(3) . . ?
C14 P1 C8 108.2(3) . . ?
C20 P1 Hg1 111.5(2) . . ?
C14 P1 Hg1 110.7(2) . . ?
C8 P1 Hg1 111.0(2) . . ?
C2 S1 Hg1 98.4(2) . . ?
C2 S1 Hg1 99.1(2) . 2_656 ?
Hg1 S1 Hg1 83.57(5) . 2_656 ?
C1 N1 C3 121.8(5) . . ?
C1 N1 Hg1 122.1(4) . . ?
C3 N1 Hg1 115.7(4) . . ?
N2 C1 N1 174.6(7) . . ?
C7 C2 C3 119.3(6) . . ?
C7 C2 S1 118.1(5) . . ?
C3 C2 S1 122.6(5) . . ?
N1 C3 C4 122.5(6) . . ?
N1 C3 C2 119.2(5) . . ?
C4 C3 C2 118.3(6) . . ?
C5 C4 C3 121.9(6) . . ?
C4 C5 C6 119.4(6) . . ?
C5 C6 C7 120.0(6) . . ?
C5 C6 Br1 120.2(5) . . ?
C7 C6 Br1 119.8(5) . . ?
C2 C7 C6 121.0(6) . . ?
C13 C8 C9 120.2(6) . . ?
C13 C8 P1 120.7(5) . . ?
C9 C8 P1 119.1(5) . . ?
C10 C9 C8 119.8(6) . . ?
C9 C10 C11 120.1(7) . . ?
C12 C11 C10 120.5(7) . . ?
C11 C12 C13 120.0(7) . . ?
C12 C13 C8 119.5(7) . . ?
C15 C14 C19 120.5(6) . . ?
C15 C14 P1 119.8(5) . . ?
C19 C14 P1 119.7(5) . . ?
C16 C15 C14 117.8(6) . . ?
C17 C16 C15 122.4(7) . . ?
C16 C17 C18 120.4(6) . . ?
C17 C18 C19 120.4(7) . . ?
C18 C19 C14 118.5(7) . . ?
C25 C20 C21 119.0(6) . . ?
C25 C20 P1 123.7(5) . . ?
C21 C20 P1 117.3(5) . . ?
C22 C21 C20 120.5(6) . . ?
C23 C22 C21 119.9(6) . . ?
C22 C23 C24 120.0(7) . . ?
C25 C24 C23 121.0(7) . . ?
C24 C25 C20 119.5(6) . . ?
Cl3 C26 Cl1 109.7(4) . . ?
Cl3 C26 Cl2 112.3(5) . . ?
Cl1 C26 Cl2 109.0(5) . . ?
Cl4 C27 Cl6 111.1(5) . . ?
Cl4 C27 Cl5 109.1(5) . . ?
Cl6 C27 Cl5 110.4(4) . . ?

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
N1 Hg1 P1 C20 170.7(3) . . . . ?
S1 Hg1 P1 C20 31.4(3) . . . . ?
S1 Hg1 P1 C20 -96.6(2) 2_656 . . . ?
N1 Hg1 P1 C14 50.0(3) . . . . ?
S1 Hg1 P1 C14 -89.3(2) . . . . ?
S1 Hg1 P1 C14 142.7(2) 2_656 . . . ?
N1 Hg1 P1 C8 -70.1(3) . . . . ?
S1 Hg1 P1 C8 150.6(2) . . . . ?
S1 Hg1 P1 C8 22.6(2) 2_656 . . . ?
N1 Hg1 S1 C2 -13.3(2) . . . . ?
P1 Hg1 S1 C2 132.7(2) . . . . ?
S1 Hg1 S1 C2 -98.3(2) 2_656 . . . ?
N1 Hg1 S1 Hg1 84.93(14) . . . 2_656 ?
P1 Hg1 S1 Hg1 -129.05(10) . . . 2_656 ?
S1 Hg1 S1 Hg1 0.0 2_656 . . 2_656 ?
P1 Hg1 N1 C1 27.8(5) . . . . ?
S1 Hg1 N1 C1 -170.6(5) . . . . ?
S1 Hg1 N1 C1 -73.4(5) 2_656 . . . ?
P1 Hg1 N1 C3 -145.3(4) . . . . ?
S1 Hg1 N1 C3 16.3(4) . . . . ?
S1 Hg1 N1 C3 113.4(4) 2_656 . . . ?
C3 N1 C1 N2 -163(7) . . . . ?
Hg1 N1 C1 N2 24(8) . . . . ?
Hg1 S1 C2 C7 -167.4(4) . . . . ?
Hg1 S1 C2 C7 107.8(5) 2_656 . . . ?
Hg1 S1 C2 C3 13.2(5) . . . . ?
Hg1 S1 C2 C3 -71.6(5) 2_656 . . . ?
C1 N1 C3 C4 -6.6(9) . . . . ?
Hg1 N1 C3 C4 166.6(5) . . . . ?
C1 N1 C3 C2 173.7(6) . . . . ?
Hg1 N1 C3 C2 -13.1(7) . . . . ?
C7 C2 C3 N1 179.1(5) . . . . ?
S1 C2 C3 N1 -1.5(8) . . . . ?
C7 C2 C3 C4 -0.6(8) . . . . ?
S1 C2 C3 C4 178.8(5) . . . . ?
N1 C3 C4 C5 -179.0(6) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C7 -0.1(9) . . . . ?
C4 C5 C6 Br1 178.6(5) . . . . ?
C3 C2 C7 C6 0.1(9) . . . . ?
S1 C2 C7 C6 -179.2(5) . . . . ?
C5 C6 C7 C2 0.2(9) . . . . ?
Br1 C6 C7 C2 -178.5(4) . . . . ?
C20 P1 C8 C13 -19.6(6) . . . . ?
C14 P1 C8 C13 97.0(5) . . . . ?
Hg1 P1 C8 C13 -141.4(4) . . . . ?
C20 P1 C8 C9 161.9(5) . . . . ?
C14 P1 C8 C9 -81.5(5) . . . . ?
Hg1 P1 C8 C9 40.1(5) . . . . ?
C13 C8 C9 C10 1.0(9) . . . . ?
P1 C8 C9 C10 179.5(5) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
C10 C11 C12 C13 0.7(10) . . . . ?
C11 C12 C13 C8 -0.1(10) . . . . ?
C9 C8 C13 C12 -0.8(9) . . . . ?
P1 C8 C13 C12 -179.3(5) . . . . ?
C20 P1 C14 C15 -89.2(6) . . . . ?
C8 P1 C14 C15 155.1(5) . . . . ?
Hg1 P1 C14 C15 33.4(6) . . . . ?
C20 P1 C14 C19 88.5(6) . . . . ?
C8 P1 C14 C19 -27.1(6) . . . . ?
Hg1 P1 C14 C19 -148.9(5) . . . . ?
C19 C14 C15 C16 -0.9(10) . . . . ?
P1 C14 C15 C16 176.8(5) . . . . ?
C14 C15 C16 C17 0.8(11) . . . . ?
C15 C16 C17 C18 0.6(12) . . . . ?
C16 C17 C18 C19 -2.0(12) . . . . ?
C17 C18 C19 C14 1.8(12) . . . . ?
C15 C14 C19 C18 -0.3(11) . . . . ?
P1 C14 C19 C18 -178.1(6) . . . . ?
C14 P1 C20 C25 -4.2(7) . . . . ?
C8 P1 C20 C25 112.2(6) . . . . ?
Hg1 P1 C20 C25 -126.3(5) . . . . ?
C14 P1 C20 C21 176.3(5) . . . . ?
C8 P1 C20 C21 -67.2(6) . . . . ?
Hg1 P1 C20 C21 54.3(6) . . . . ?
C25 C20 C21 C22 0.4(10) . . . . ?
P1 C20 C21 C22 179.8(6) . . . . ?
C20 C21 C22 C23 1.2(11) . . . . ?
C21 C22 C23 C24 -1.4(11) . . . . ?
C22 C23 C24 C25 0.1(11) . . . . ?
C23 C24 C25 C20 1.5(11) . . . . ?
C21 C20 C25 C24 -1.7(10) . . . . ?
P1 C20 C25 C24 178.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.877
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         2.471
_refine_diff_density_min         -2.651
_refine_diff_density_rms         0.197


####################################################################### 
# 
# 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_z:\i2t1082
_database_code_depnum_ccdc_archive 'CCDC 1404054'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 Hg N2 P2 S'
_chemical_formula_sum            'C36 H34 Hg N2 P2 S'
_chemical_formula_weight         789.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7428(7)
_cell_length_b                   11.9618(7)
_cell_length_c                   14.0140(9)
_cell_angle_alpha                72.356(5)
_cell_angle_beta                 72.063(5)
_cell_angle_gamma                88.360(5)
_cell_volume                     1628.55(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      27.14


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    4.916
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           35
_diffrn_source_power             1.750
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      200
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 180 frames, detector distance = 100 mm
;

_diffrn_reflns_number            22909
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.98
_diffrn_reflns_theta_max         29.19
_reflns_number_total             8763
_reflns_number_gt                4576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8763
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0514
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_restrained_S_all      0.698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2390(4) 0.7142(4) -0.0369(4) 0.0343(12) Uani 1 1 d . . .
C2 C 0.2491(4) 0.7397(4) 0.0516(4) 0.0314(11) Uani 1 1 d . . .
C3 C 0.3231(5) 0.8404(4) 0.0380(4) 0.0386(12) Uani 1 1 d . . .
H1 H 0.3340 0.8559 0.0977 0.046 Uiso 1 1 calc R . .
C4 C 0.3816(5) 0.9189(5) -0.0630(4) 0.0456(14) Uani 1 1 d . . .
H2 H 0.4293 0.9884 -0.0706 0.055 Uiso 1 1 calc R . .
C5 C 0.3714(5) 0.8978(5) -0.1501(4) 0.0425(13) Uani 1 1 d . . .
C6 C 0.3019(5) 0.7954(5) -0.1373(4) 0.0427(13) Uani 1 1 d . . .
H3 H 0.2965 0.7792 -0.1983 0.051 Uiso 1 1 calc R . .
C7 C 0.2079(4) 0.6751(4) 0.2339(4) 0.0308(11) Uani 1 1 d . . .
C8 C 0.4347(6) 0.9832(6) -0.2602(4) 0.0665(18) Uani 1 1 d . . .
H4 H 0.4153 0.9535 -0.3125 0.080 Uiso 1 1 calc R . .
H6 H 0.5299 0.9905 -0.2748 0.080 Uiso 1 1 calc R . .
H5 H 0.3996 1.0604 -0.2642 0.080 Uiso 1 1 calc R . .
C9 C -0.2443(5) 0.5675(4) 0.2581(4) 0.0301(11) Uani 1 1 d . . .
C10 C -0.3764(5) 0.5336(5) 0.3013(5) 0.0541(15) Uani 1 1 d . . .
H7 H -0.4050 0.4587 0.3525 0.065 Uiso 1 1 calc R . .
C11 C -0.4674(6) 0.6077(6) 0.2709(6) 0.0628(17) Uani 1 1 d . . .
H8 H -0.5583 0.5842 0.3020 0.075 Uiso 1 1 calc R . .
C12 C -0.4276(6) 0.7136(6) 0.1971(5) 0.0630(17) Uani 1 1 d . . .
H9 H -0.4907 0.7639 0.1758 0.076 Uiso 1 1 calc R . .
C13 C -0.2965(6) 0.7491(6) 0.1525(5) 0.0652(17) Uani 1 1 d . . .
H10 H -0.2687 0.8243 0.1017 0.078 Uiso 1 1 calc R . .
C14 C -0.2056(5) 0.6746(5) 0.1821(4) 0.0504(15) Uani 1 1 d . . .
H11 H -0.1147 0.6977 0.1493 0.060 Uiso 1 1 calc R . .
C15 C -0.1914(4) 0.3301(4) 0.3747(3) 0.0255(10) Uani 1 1 d . . .
C16 C -0.1611(5) 0.2430(4) 0.3271(4) 0.0384(12) Uani 1 1 d . . .
H12 H -0.1095 0.2625 0.2550 0.046 Uiso 1 1 calc R . .
C17 C -0.2056(5) 0.1282(5) 0.3839(4) 0.0418(13) Uani 1 1 d . . .
H13 H -0.1848 0.0685 0.3508 0.050 Uiso 1 1 calc R . .
C18 C -0.2803(6) 0.0992(5) 0.4890(5) 0.0514(15) Uani 1 1 d . . .
H14 H -0.3105 0.0197 0.5282 0.062 Uiso 1 1 calc R . .
C19 C -0.3107(5) 0.1857(5) 0.5366(4) 0.0477(15) Uani 1 1 d . . .
H15 H -0.3615 0.1658 0.6090 0.057 Uiso 1 1 calc R . .
C20 C -0.2678(5) 0.3010(4) 0.4798(4) 0.0360(12) Uani 1 1 d . . .
H16 H -0.2906 0.3608 0.5126 0.043 Uiso 1 1 calc R . .
C21 C -0.0943(5) 0.5405(4) 0.3987(4) 0.0318(12) Uani 1 1 d . . .
H17 H -0.0548 0.6220 0.3620 0.038 Uiso 1 1 calc R . .
H18 H -0.1806 0.5445 0.4495 0.038 Uiso 1 1 calc R . .
C22 C -0.0071(4) 0.4724(4) 0.4599(4) 0.0311(11) Uani 1 1 d . . .
H20 H -0.0451 0.3904 0.4964 0.037 Uiso 1 1 calc R . .
H19 H 0.0807 0.4701 0.4101 0.037 Uiso 1 1 calc R . .
C23 C 0.1639(5) 0.1847(4) 0.1787(4) 0.0353(12) Uani 1 1 d . . .
C24 C 0.1815(5) 0.0724(5) 0.2401(5) 0.0504(15) Uani 1 1 d . . .
H21 H 0.2333 0.0647 0.2855 0.060 Uiso 1 1 calc R . .
C25 C 0.1251(6) -0.0266(5) 0.2357(5) 0.0606(17) Uani 1 1 d . . .
H22 H 0.1372 -0.1020 0.2785 0.073 Uiso 1 1 calc R . .
C26 C 0.0511(6) -0.0170(6) 0.1693(6) 0.0625(19) Uani 1 1 d . . .
H23 H 0.0137 -0.0860 0.1657 0.075 Uiso 1 1 calc R . .
C27 C 0.0310(5) 0.0914(6) 0.1081(5) 0.0558(17) Uani 1 1 d . . .
H24 H -0.0210 0.0972 0.0631 0.067 Uiso 1 1 calc R . .
C28 C 0.0864(5) 0.1922(5) 0.1121(4) 0.0450(14) Uani 1 1 d . . .
H25 H 0.0723 0.2670 0.0697 0.054 Uiso 1 1 calc R . .
C29 C 0.2702(5) 0.2756(4) 0.3063(4) 0.0352(12) Uani 1 1 d . . .
C30 C 0.1677(6) 0.2397(4) 0.4003(4) 0.0445(13) Uani 1 1 d . . .
H26 H 0.0804 0.2365 0.3983 0.053 Uiso 1 1 calc R . .
C31 C 0.1896(7) 0.2083(5) 0.4979(5) 0.0618(18) Uani 1 1 d . . .
H27 H 0.1187 0.1835 0.5618 0.074 Uiso 1 1 calc R . .
C32 C 0.3177(8) 0.2144(5) 0.4988(6) 0.065(2) Uani 1 1 d . . .
H28 H 0.3350 0.1951 0.5642 0.078 Uiso 1 1 calc R . .
C33 C 0.4201(7) 0.2481(6) 0.4063(6) 0.070(2) Uani 1 1 d . . .
H29 H 0.5075 0.2496 0.4086 0.084 Uiso 1 1 calc R . .
C34 C 0.3984(6) 0.2793(5) 0.3107(5) 0.0550(16) Uani 1 1 d . . .
H30 H 0.4703 0.3036 0.2474 0.066 Uiso 1 1 calc R . .
C35 C 0.3853(5) 0.3584(4) 0.0729(4) 0.0369(13) Uani 1 1 d . . .
H32 H 0.4470 0.2967 0.0856 0.044 Uiso 1 1 calc R . .
H31 H 0.3666 0.3598 0.0076 0.044 Uiso 1 1 calc R . .
C36 C 0.4517(4) 0.4758(5) 0.0552(4) 0.0398(13) Uani 1 1 d . . .
H34 H 0.4987 0.4670 0.1075 0.048 Uiso 1 1 calc R . .
H33 H 0.3842 0.5327 0.0667 0.048 Uiso 1 1 calc R . .
N1 N 0.1893(4) 0.6587(4) 0.1526(3) 0.0368(10) Uani 1 1 d . . .
N2 N 0.2227(4) 0.6887(4) 0.3087(4) 0.0485(12) Uani 1 1 d . . .
P1 P -0.12076(12) 0.47880(11) 0.30125(10) 0.0277(3) Uani 1 1 d . . .
P2 P 0.23227(12) 0.31798(11) 0.18300(10) 0.0324(3) Uani 1 1 d . . .
S S 0.14894(13) 0.59080(12) -0.03342(10) 0.0402(3) Uani 1 1 d . . .
Hg Hg 0.08450(2) 0.48813(2) 0.157459(18) 0.03162(6) Uani 1 1 d . . .


_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
C1 C2 1.400(6) . ?
C1 C6 1.416(7) . ?
C1 S 1.768(5) . ?
C2 C3 1.393(6) . ?
C2 N1 1.414(6) . ?
C3 C4 1.400(7) . ?
C3 H1 0.9500 . ?
C4 C5 1.356(7) . ?
C4 H2 0.9500 . ?
C5 C6 1.388(6) . ?
C5 C8 1.525(7) . ?
C6 H3 0.9500 . ?
C7 N2 1.166(5) . ?
C7 N1 1.285(6) . ?
C8 H4 0.9800 . ?
C8 H6 0.9800 . ?
C8 H5 0.9800 . ?
C9 C14 1.371(7) . ?
C9 C10 1.378(7) . ?
C9 P1 1.811(5) . ?
C10 C11 1.379(8) . ?
C10 H7 0.9500 . ?
C11 C12 1.349(8) . ?
C11 H8 0.9500 . ?
C12 C13 1.374(8) . ?
C12 H9 0.9500 . ?
C13 C14 1.376(8) . ?
C13 H10 0.9500 . ?
C14 H11 0.9500 . ?
C15 C16 1.379(6) . ?
C15 C20 1.389(6) . ?
C15 P1 1.812(5) . ?
C16 C17 1.375(7) . ?
C16 H12 0.9500 . ?
C17 C18 1.382(7) . ?
C17 H13 0.9500 . ?
C18 C19 1.374(7) . ?
C18 H14 0.9500 . ?
C19 C20 1.376(7) . ?
C19 H15 0.9500 . ?
C20 H16 0.9500 . ?
C21 C22 1.518(6) . ?
C21 P1 1.831(4) . ?
C21 H17 0.9900 . ?
C21 H18 0.9900 . ?
C22 C22 1.512(8) 2_566 ?
C22 H20 0.9900 . ?
C22 H19 0.9900 . ?
C23 C24 1.402(7) . ?
C23 C28 1.413(7) . ?
C23 P2 1.800(5) . ?
C24 C25 1.371(7) . ?
C24 H21 0.9500 . ?
C25 C26 1.377(9) . ?
C25 H22 0.9500 . ?
C26 C27 1.374(9) . ?
C26 H23 0.9500 . ?
C27 C28 1.383(7) . ?
C27 H24 0.9500 . ?
C28 H25 0.9500 . ?
C29 C30 1.387(7) . ?
C29 C34 1.400(7) . ?
C29 P2 1.816(5) . ?
C30 C31 1.395(7) . ?
C30 H26 0.9500 . ?
C31 C32 1.385(9) . ?
C31 H27 0.9500 . ?
C32 C33 1.373(9) . ?
C32 H28 0.9500 . ?
C33 C34 1.368(8) . ?
C33 H29 0.9500 . ?
C34 H30 0.9500 . ?
C35 C36 1.510(6) . ?
C35 P2 1.830(5) . ?
C35 H32 0.9900 . ?
C35 H31 0.9900 . ?
C36 C36 1.520(9) 2_665 ?
C36 H34 0.9900 . ?
C36 H33 0.9900 . ?
N1 Hg 2.331(4) . ?
P1 Hg 2.4650(12) . ?
P2 Hg 2.5522(13) . ?
S Hg 2.4616(13) . ?

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
C2 C1 C6 117.7(4) . . ?
C2 C1 S 125.2(4) . . ?
C6 C1 S 117.1(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 N1 121.7(4) . . ?
C1 C2 N1 118.7(4) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H1 119.7 . . ?
C4 C3 H1 119.7 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H2 119.4 . . ?
C3 C4 H2 119.4 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 C8 121.5(5) . . ?
C6 C5 C8 120.1(5) . . ?
C5 C6 C1 122.5(5) . . ?
C5 C6 H3 118.7 . . ?
C1 C6 H3 118.7 . . ?
N2 C7 N1 178.8(5) . . ?
C5 C8 H4 109.5 . . ?
C5 C8 H6 109.5 . . ?
H4 C8 H6 109.5 . . ?
C5 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
H6 C8 H5 109.5 . . ?
C14 C9 C10 118.5(5) . . ?
C14 C9 P1 118.8(4) . . ?
C10 C9 P1 122.6(4) . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 H7 119.8 . . ?
C11 C10 H7 119.8 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H8 119.9 . . ?
C10 C11 H8 119.9 . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H9 119.8 . . ?
C13 C12 H9 119.8 . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 H10 120.3 . . ?
C14 C13 H10 120.3 . . ?
C9 C14 C13 120.9(5) . . ?
C9 C14 H11 119.5 . . ?
C13 C14 H11 119.5 . . ?
C16 C15 C20 119.5(4) . . ?
C16 C15 P1 119.2(3) . . ?
C20 C15 P1 121.1(3) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H12 119.9 . . ?
C15 C16 H12 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H13 119.9 . . ?
C18 C17 H13 119.9 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H14 120.1 . . ?
C17 C18 H14 120.1 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H15 119.9 . . ?
C20 C19 H15 119.9 . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 H16 120.0 . . ?
C15 C20 H16 120.0 . . ?
C22 C21 P1 115.0(3) . . ?
C22 C21 H17 108.5 . . ?
P1 C21 H17 108.5 . . ?
C22 C21 H18 108.5 . . ?
P1 C21 H18 108.5 . . ?
H17 C21 H18 107.5 . . ?
C22 C22 C21 111.5(5) 2_566 . ?
C22 C22 H20 109.3 2_566 . ?
C21 C22 H20 109.3 . . ?
C22 C22 H19 109.3 2_566 . ?
C21 C22 H19 109.3 . . ?
H20 C22 H19 108.0 . . ?
C24 C23 C28 117.7(5) . . ?
C24 C23 P2 123.2(4) . . ?
C28 C23 P2 119.1(4) . . ?
C25 C24 C23 121.1(6) . . ?
C25 C24 H21 119.5 . . ?
C23 C24 H21 119.5 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H22 119.9 . . ?
C26 C25 H22 119.9 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H23 119.7 . . ?
C25 C26 H23 119.7 . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H24 120.0 . . ?
C28 C27 H24 120.0 . . ?
C27 C28 C23 120.5(6) . . ?
C27 C28 H25 119.7 . . ?
C23 C28 H25 119.7 . . ?
C30 C29 C34 118.4(5) . . ?
C30 C29 P2 118.7(4) . . ?
C34 C29 P2 122.9(4) . . ?
C29 C30 C31 121.7(5) . . ?
C29 C30 H26 119.1 . . ?
C31 C30 H26 119.1 . . ?
C32 C31 C30 118.1(6) . . ?
C32 C31 H27 121.0 . . ?
C30 C31 H27 121.0 . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 H28 119.6 . . ?
C31 C32 H28 119.6 . . ?
C34 C33 C32 121.1(6) . . ?
C34 C33 H29 119.5 . . ?
C32 C33 H29 119.5 . . ?
C33 C34 C29 120.0(6) . . ?
C33 C34 H30 120.0 . . ?
C29 C34 H30 120.0 . . ?
C36 C35 P2 114.6(3) . . ?
C36 C35 H32 108.6 . . ?
P2 C35 H32 108.6 . . ?
C36 C35 H31 108.6 . . ?
P2 C35 H31 108.6 . . ?
H32 C35 H31 107.6 . . ?
C35 C36 C36 112.2(5) . 2_665 ?
C35 C36 H34 109.2 . . ?
C36 C36 H34 109.2 2_665 . ?
C35 C36 H33 109.2 . . ?
C36 C36 H33 109.2 2_665 . ?
H34 C36 H33 107.9 . . ?
C7 N1 C2 119.5(4) . . ?
C7 N1 Hg 123.5(3) . . ?
C2 N1 Hg 116.4(3) . . ?
C9 P1 C15 109.2(2) . . ?
C9 P1 C21 103.0(2) . . ?
C15 P1 C21 105.5(2) . . ?
C9 P1 Hg 113.54(16) . . ?
C15 P1 Hg 113.32(14) . . ?
C21 P1 Hg 111.42(16) . . ?
C23 P2 C29 104.7(2) . . ?
C23 P2 C35 106.1(2) . . ?
C29 P2 C35 109.1(2) . . ?
C23 P2 Hg 112.84(18) . . ?
C29 P2 Hg 115.83(15) . . ?
C35 P2 Hg 107.84(18) . . ?
C1 S Hg 98.65(17) . . ?
N1 Hg S 80.73(11) . . ?
N1 Hg P1 99.87(10) . . ?
S Hg P1 131.83(5) . . ?
N1 Hg P2 109.74(11) . . ?
S Hg P2 106.56(4) . . ?
P1 Hg P2 117.88(4) . . ?

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
C6 C1 C2 C3 -2.1(7) . . . . ?
S C1 C2 C3 -179.8(4) . . . . ?
C6 C1 C2 N1 -178.8(4) . . . . ?
S C1 C2 N1 3.5(6) . . . . ?
C1 C2 C3 C4 3.3(7) . . . . ?
N1 C2 C3 C4 179.9(5) . . . . ?
C2 C3 C4 C5 -2.0(8) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C3 C4 C5 C8 179.9(5) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?
C8 C5 C6 C1 -178.7(5) . . . . ?
C2 C1 C6 C5 -0.3(7) . . . . ?
S C1 C6 C5 177.5(4) . . . . ?
C14 C9 C10 C11 -2.0(8) . . . . ?
P1 C9 C10 C11 175.6(4) . . . . ?
C9 C10 C11 C12 1.1(9) . . . . ?
C10 C11 C12 C13 -0.8(9) . . . . ?
C11 C12 C13 C14 1.4(9) . . . . ?
C10 C9 C14 C13 2.7(8) . . . . ?
P1 C9 C14 C13 -174.9(4) . . . . ?
C12 C13 C14 C9 -2.5(9) . . . . ?
C20 C15 C16 C17 -0.6(7) . . . . ?
P1 C15 C16 C17 175.1(4) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 C15 -1.3(8) . . . . ?
C16 C15 C20 C19 1.4(7) . . . . ?
P1 C15 C20 C19 -174.2(4) . . . . ?
P1 C21 C22 C22 -178.7(4) . . . 2_566 ?
C28 C23 C24 C25 -0.1(8) . . . . ?
P2 C23 C24 C25 178.6(4) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
C24 C25 C26 C27 -1.1(9) . . . . ?
C25 C26 C27 C28 0.7(9) . . . . ?
C26 C27 C28 C23 0.0(8) . . . . ?
C24 C23 C28 C27 -0.3(7) . . . . ?
P2 C23 C28 C27 -179.1(4) . . . . ?
C34 C29 C30 C31 0.3(8) . . . . ?
P2 C29 C30 C31 -178.6(4) . . . . ?
C29 C30 C31 C32 0.3(8) . . . . ?
C30 C31 C32 C33 -1.3(9) . . . . ?
C31 C32 C33 C34 1.7(10) . . . . ?
C32 C33 C34 C29 -1.0(9) . . . . ?
C30 C29 C34 C33 0.0(8) . . . . ?
P2 C29 C34 C33 178.9(5) . . . . ?
P2 C35 C36 C36 -160.3(5) . . . 2_665 ?
C3 C2 N1 C7 -3.1(7) . . . . ?
C1 C2 N1 C7 173.5(4) . . . . ?
C3 C2 N1 Hg -175.0(4) . . . . ?
C1 C2 N1 Hg 1.6(5) . . . . ?
C14 C9 P1 C15 -165.5(4) . . . . ?
C10 C9 P1 C15 16.9(5) . . . . ?
C14 C9 P1 C21 82.7(4) . . . . ?
C10 C9 P1 C21 -94.9(4) . . . . ?
C14 C9 P1 Hg -38.0(4) . . . . ?
C10 C9 P1 Hg 144.4(4) . . . . ?
C16 C15 P1 C9 103.9(4) . . . . ?
C20 C15 P1 C9 -80.5(4) . . . . ?
C16 C15 P1 C21 -145.9(4) . . . . ?
C20 C15 P1 C21 29.6(4) . . . . ?
C16 C15 P1 Hg -23.8(4) . . . . ?
C20 C15 P1 Hg 151.8(3) . . . . ?
C22 C21 P1 C9 172.3(3) . . . . ?
C22 C21 P1 C15 57.8(4) . . . . ?
C22 C21 P1 Hg -65.6(4) . . . . ?
C24 C23 P2 C29 -18.7(5) . . . . ?
C28 C23 P2 C29 160.0(4) . . . . ?
C24 C23 P2 C35 96.6(5) . . . . ?
C28 C23 P2 C35 -84.7(4) . . . . ?
C24 C23 P2 Hg -145.5(4) . . . . ?
C28 C23 P2 Hg 33.2(4) . . . . ?
C30 C29 P2 C23 -65.8(4) . . . . ?
C34 C29 P2 C23 115.3(4) . . . . ?
C30 C29 P2 C35 -179.0(4) . . . . ?
C34 C29 P2 C35 2.1(5) . . . . ?
C30 C29 P2 Hg 59.1(4) . . . . ?
C34 C29 P2 Hg -119.8(4) . . . . ?
C36 C35 P2 C23 173.8(4) . . . . ?
C36 C35 P2 C29 -73.9(4) . . . . ?
C36 C35 P2 Hg 52.7(4) . . . . ?
C2 C1 S Hg -5.9(4) . . . . ?
C6 C1 S Hg 176.4(4) . . . . ?
C7 N1 Hg S -175.5(4) . . . . ?
C2 N1 Hg S -3.9(3) . . . . ?
C7 N1 Hg P1 53.4(4) . . . . ?
C2 N1 Hg P1 -135.0(3) . . . . ?
C7 N1 Hg P2 -71.1(4) . . . . ?
C2 N1 Hg P2 100.4(3) . . . . ?
C1 S Hg N1 4.33(19) . . . . ?
C1 S Hg P1 99.31(16) . . . . ?
C1 S Hg P2 -103.64(16) . . . . ?
C9 P1 Hg N1 84.28(19) . . . . ?
C15 P1 Hg N1 -150.35(19) . . . . ?
C21 P1 Hg N1 -31.5(2) . . . . ?
C9 P1 Hg S -2.06(17) . . . . ?
C15 P1 Hg S 123.31(16) . . . . ?
C21 P1 Hg S -117.85(17) . . . . ?
C9 P1 Hg P2 -157.04(16) . . . . ?
C15 P1 Hg P2 -31.67(16) . . . . ?
C21 P1 Hg P2 87.17(17) . . . . ?
C23 P2 Hg N1 -176.0(2) . . . . ?
C29 P2 Hg N1 63.4(2) . . . . ?
C35 P2 Hg N1 -59.14(19) . . . . ?
C23 P2 Hg S -90.13(18) . . . . ?
C29 P2 Hg S 149.28(18) . . . . ?
C35 P2 Hg S 26.73(17) . . . . ?
C23 P2 Hg P1 70.67(18) . . . . ?
C29 P2 Hg P1 -49.92(19) . . . . ?
C35 P2 Hg P1 -172.46(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        29.19
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.798
_refine_diff_density_min         -2.646
_refine_diff_density_rms         0.150
