#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:55:46 +0300 (Wed, 11 May 2022) $
#$Revision: 275311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710235
loop_
_publ_author_name
'Al-Jibori, Subhi A.'
'Irzoqi, Ahmed A.'
'Al-Janabi, Ahmed S. M.'
'Al-Nassiry, Amenah I. A.'
'Basak-Modi, Sucharita'
'Ghosh, Shishir'
'Wagner, Christoph'
'Hogarth, Graeme'
_publ_section_title
;
 Synthesis, structure and reactivity with phosphines of Hg(ii)
 ortho-cyano-aminothiophenolate complexes formed via C--S bond cleavage
 and dehydrogenation of 2-aminobenzothiazoles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00391K
_journal_year                    2022
_chemical_formula_moiety         'C52 H42 Hg2 N4 P2 S2'
_chemical_formula_sum            'C52 H42 Hg2 N4 P2 S2'
_chemical_formula_weight         1250.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.211(4)
_cell_angle_beta                 92.649(4)
_cell_angle_gamma                104.909(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5001(5)
_cell_length_b                   11.3813(6)
_cell_length_c                   12.3018(6)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    213
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      1.80
_cell_volume                     1183.85(12)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area 1.77'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL2017/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2014/7 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      213
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13513
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.162
_diffrn_reflns_theta_min         1.797
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    6.672
_exptl_absorpt_correction_T_max  0.5225
_exptl_absorpt_correction_T_min  0.2046
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²+0.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5354
_reflns_number_total             6228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00391k2.cif
_cod_data_source_block           ipds4371
_cod_original_cell_volume        1183.85(11)
_cod_database_code               7710235
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.555
_shelx_estimated_absorpt_t_min   0.276
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
2.b Idealised Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5147(4) 0.2678(4) 1.1617(3) 0.0365(7) Uani 1 1 d . . . . .
C2 C 0.5305(4) 0.3017(4) 1.0631(4) 0.0393(8) Uani 1 1 d . . . . .
C3 C 0.5997(4) 0.4336(4) 1.0827(5) 0.0465(10) Uani 1 1 d . . . . .
H3 H 0.6136 0.4582 1.0188 0.056 Uiso 1 1 calc R . . . .
C4 C 0.6477(5) 0.5279(4) 1.1964(5) 0.0566(13) Uani 1 1 d . . . . .
H4 H 0.6926 0.6150 1.2070 0.068 Uiso 1 1 calc R . . . .
C5 C 0.6308(5) 0.4965(5) 1.2943(5) 0.0557(12) Uani 1 1 d . . . . .
C6 C 0.5635(4) 0.3655(5) 1.2748(4) 0.0469(10) Uani 1 1 d . . . . .
H6 H 0.5506 0.3420 1.3395 0.056 Uiso 1 1 calc R . . . .
C7 C 0.5031(5) 0.2274(4) 0.8552(4) 0.0451(9) Uani 1 1 d . . . . .
C8 C 0.6842(7) 0.6011(6) 1.4171(6) 0.084(2) Uani 1 1 d . . . . .
H8A H 0.6635 0.5617 1.4739 0.101 Uiso 1 1 calc R . . . .
H8B H 0.6347 0.6674 1.4292 0.101 Uiso 1 1 calc R . . . .
H8C H 0.7886 0.6407 1.4263 0.101 Uiso 1 1 calc R . . . .
C9 C 0.0177(3) -0.2638(4) 0.8105(3) 0.0327(7) Uani 1 1 d . . . . .
C10 C -0.1346(4) -0.2895(4) 0.8074(4) 0.0400(8) Uani 1 1 d . . . . .
H10 H -0.1824 -0.2350 0.7905 0.048 Uiso 1 1 calc R . . . .
C11 C -0.2142(4) -0.3966(5) 0.8296(4) 0.0475(10) Uani 1 1 d . . . . .
H11 H -0.3158 -0.4144 0.8265 0.057 Uiso 1 1 calc R . . . .
C12 C -0.1448(4) -0.4766(5) 0.8562(4) 0.0450(9) Uani 1 1 d . . . . .
H12 H -0.1993 -0.5473 0.8723 0.054 Uiso 1 1 calc R . . . .
C13 C 0.0064(4) -0.4527(5) 0.8592(4) 0.0473(10) Uani 1 1 d . . . . .
H13 H 0.0530 -0.5081 0.8759 0.057 Uiso 1 1 calc R . . . .
C14 C 0.0872(4) -0.3465(5) 0.8372(4) 0.0427(9) Uani 1 1 d . . . . .
H14 H 0.1887 -0.3298 0.8402 0.051 Uiso 1 1 calc R . . . .
C15 C 0.2004(4) -0.1941(4) 0.6466(3) 0.0366(7) Uani 1 1 d . . . . .
C16 C 0.1341(5) -0.3233(5) 0.5653(4) 0.0521(11) Uani 1 1 d . . . . .
H16 H 0.0520 -0.3766 0.5807 0.063 Uiso 1 1 calc R . . . .
C17 C 0.1906(6) -0.3717(5) 0.4618(4) 0.0592(13) Uani 1 1 d . . . . .
H17 H 0.1456 -0.4573 0.4076 0.071 Uiso 1 1 calc R . . . .
C18 C 0.3124(5) -0.2944(5) 0.4387(4) 0.0496(10) Uani 1 1 d . . . . .
H18 H 0.3510 -0.3282 0.3699 0.059 Uiso 1 1 calc R . . . .
C19 C 0.3770(5) -0.1675(5) 0.5170(4) 0.0463(9) Uani 1 1 d . . . . .
H19 H 0.4584 -0.1150 0.5002 0.056 Uiso 1 1 calc R . . . .
C20 C 0.3227(4) -0.1161(4) 0.6213(4) 0.0417(8) Uani 1 1 d . . . . .
H20 H 0.3678 -0.0298 0.6741 0.050 Uiso 1 1 calc R . . . .
C21 C 0.0169(4) -0.0307(4) 0.7601(4) 0.0377(7) Uani 1 1 d . . . . .
C22 C -0.0572(6) -0.0634(6) 0.6489(4) 0.0600(13) Uani 1 1 d . . . . .
H22 H -0.0464 -0.1337 0.5849 0.072 Uiso 1 1 calc R . . . .
C23 C -0.1482(7) 0.0097(7) 0.6335(6) 0.0766(18) Uani 1 1 d . . . . .
H23 H -0.1988 -0.0124 0.5590 0.092 Uiso 1 1 calc R . . . .
C24 C -0.1633(6) 0.1138(7) 0.7276(6) 0.0674(15) Uani 1 1 d . . . . .
H24 H -0.2232 0.1630 0.7168 0.081 Uiso 1 1 calc R . . . .
C25 C -0.0902(7) 0.1454(6) 0.8375(6) 0.0695(15) Uani 1 1 d . . . . .
H25 H -0.1010 0.2159 0.9014 0.083 Uiso 1 1 calc R . . . .
C26 C 0.0003(6) 0.0726(5) 0.8545(4) 0.0532(11) Uani 1 1 d . . . . .
H26 H 0.0492 0.0941 0.9295 0.064 Uiso 1 1 calc R . . . .
Hg Hg 0.33113(2) 0.00712(2) 0.94123(2) 0.03619(6) Uani 1 1 d . . . . .
N1 N 0.4763(4) 0.2038(4) 0.9506(3) 0.0431(7) Uani 1 1 d . . . . .
N2 N 0.5213(6) 0.2370(5) 0.7662(5) 0.0678(12) Uani 1 1 d . . . . .
P P 0.13192(9) -0.12726(10) 0.78265(8) 0.03374(18) Uani 1 1 d . . . . .
S S 0.43302(9) 0.10364(10) 1.14937(8) 0.03652(18) Uani 1 1 d . . . . .
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'
Hg Hg -2.3894 9.2266 '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'
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 S 122.7(3) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 S 117.6(3) . . ?
C3 C2 C1 118.0(4) . . ?
N1 C2 C1 119.1(4) . . ?
N1 C2 C3 122.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.3(4) . . ?
C4 C5 C8 120.9(5) . . ?
C6 C5 C8 121.8(6) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.3(5) . . ?
C5 C6 H6 118.9 . . ?
N2 C7 N1 174.3(5) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 119.1(4) . . ?
C10 C9 P 123.4(3) . . ?
C14 C9 P 117.5(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P 121.6(3) . . ?
C20 C15 C16 119.0(4) . . ?
C20 C15 P 119.4(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P 120.2(3) . . ?
C26 C21 C22 120.1(4) . . ?
C26 C21 P 119.7(3) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.7(5) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N1 Hg P 121.65(10) . . ?
N1 Hg S 87.31(9) . 2_657 ?
N1 Hg S 81.05(10) . . ?
P Hg S 100.49(3) . 2_657 ?
P Hg S 151.09(3) . . ?
S Hg S 98.06(3) . 2_657 ?
C2 N1 Hg 116.6(3) . . ?
C7 N1 C2 121.2(4) . . ?
C7 N1 Hg 122.1(3) . . ?
C9 P C21 108.41(16) . . ?
C9 P Hg 111.76(11) . . ?
C15 P C9 107.74(18) . . ?
C15 P C21 107.26(18) . . ?
C15 P Hg 110.83(12) . . ?
C21 P Hg 110.67(13) . . ?
C1 S Hg 98.24(13) . . ?
C1 S Hg 98.50(11) . 2_657 ?
Hg S Hg 81.93(3) . 2_657 ?
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 1.403(6) . ?
C1 C6 1.394(6) . ?
C1 S 1.776(4) . ?
C2 C3 1.400(6) . ?
C2 N1 1.395(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(8) . ?
C5 C6 1.388(7) . ?
C5 C8 1.507(7) . ?
C6 H6 0.9300 . ?
C7 N1 1.318(6) . ?
C7 N2 1.155(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.396(4) . ?
C9 C14 1.398(5) . ?
C9 P 1.806(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(6) . ?
C15 C20 1.392(5) . ?
C15 P 1.799(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(6) . ?
C21 C26 1.372(6) . ?
C21 P 1.813(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(7) . ?
C26 H26 0.9300 . ?
Hg N1 2.266(3) . ?
Hg P 2.3951(9) . ?
Hg S 2.4266(9) . ?
Hg S 2.9187(9) 2_657 ?
S Hg 2.9188(9) 2_657 ?
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
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 N1 C7 -172.2(4) . . . . ?
C1 C2 N1 Hg 10.9(4) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C1 S Hg -11.7(3) . . . . ?
C2 C1 S Hg 71.3(3) . . . 2_657 ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C2 N1 C7 8.2(6) . . . . ?
C3 C2 N1 Hg -168.7(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C3 C4 C5 C8 179.9(4) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C6 C1 C2 C3 1.9(5) . . . . ?
C6 C1 C2 N1 -177.7(3) . . . . ?
C6 C1 S Hg -109.0(3) . . . 2_657 ?
C6 C1 S Hg 168.0(3) . . . . ?
C8 C5 C6 C1 -179.5(4) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C10 C9 C14 C13 0.6(6) . . . . ?
C10 C9 P C15 -112.6(3) . . . . ?
C10 C9 P C21 3.2(4) . . . . ?
C10 C9 P Hg 125.5(3) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C12 C13 C14 C9 -0.8(7) . . . . ?
C14 C9 C10 C11 -0.6(6) . . . . ?
C14 C9 P C15 67.9(3) . . . . ?
C14 C9 P C21 -176.3(3) . . . . ?
C14 C9 P Hg -54.1(3) . . . . ?
C15 C16 C17 C18 0.7(9) . . . . ?
C16 C15 C20 C19 -0.4(6) . . . . ?
C16 C15 P C9 18.2(4) . . . . ?
C16 C15 P C21 -98.3(4) . . . . ?
C16 C15 P Hg 140.8(3) . . . . ?
C16 C17 C18 C19 -1.4(9) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 C15 -0.3(7) . . . . ?
C20 C15 C16 C17 0.2(7) . . . . ?
C20 C15 P C9 -161.5(3) . . . . ?
C20 C15 P C21 82.0(3) . . . . ?
C20 C15 P Hg -38.9(4) . . . . ?
C21 C22 C23 C24 0.5(10) . . . . ?
C22 C21 C26 C25 -0.7(8) . . . . ?
C22 C21 P C9 -87.1(4) . . . . ?
C22 C21 P C15 29.0(4) . . . . ?
C22 C21 P Hg 150.0(4) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
C23 C24 C25 C26 0.3(11) . . . . ?
C24 C25 C26 C21 0.4(9) . . . . ?
C26 C21 C22 C23 0.2(9) . . . . ?
C26 C21 P C9 91.1(4) . . . . ?
C26 C21 P C15 -152.8(4) . . . . ?
C26 C21 P Hg -31.8(4) . . . . ?
N1 C2 C3 C4 178.1(4) . . . . ?
P C9 C10 C11 179.9(3) . . . . ?
P C9 C14 C13 -179.9(4) . . . . ?
P C15 C16 C17 -179.5(4) . . . . ?
P C15 C20 C19 179.4(3) . . . . ?
P C21 C22 C23 178.4(5) . . . . ?
P C21 C26 C25 -178.9(4) . . . . ?
S C1 C2 C3 -178.5(3) . . . . ?
S C1 C2 N1 1.9(5) . . . . ?
S C1 C6 C5 179.0(3) . . . . ?
