#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308340.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_4308340
loop_
_publ_author_name
'Steven M. Berry'
'Deborah C. Bebout'
'Raymond J. Butcher'
_publ_section_title
;
Solid-State and Solution-State Coordination Chemistry of the Zinc Triad
with the Mixed N,S Donor Ligand Bis(2-methylpyridyl) Sulfide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              27
_journal_page_last               39
_journal_paper_doi               10.1021/ic048915s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H24 Cl2 Hg N4 O8 S2'
_chemical_formula_weight         832.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.2970(10)
_cell_angle_beta                 95.4130(10)
_cell_angle_gamma                93.7370(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0894(7)
_cell_length_b                   11.9455(7)
_cell_length_c                   22.2423(14)
_cell_measurement_temperature    103(2)
_cell_volume                     2917.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23444
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  0.928069
_exptl_absorpt_correction_T_min  0.531528
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.68
_refine_diff_density_max         1.992
_refine_diff_density_min         -2.111
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0167P)²+19.6327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                12546
_reflns_number_total             13591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048915ssi20041008_105057_1.cif
_cod_data_source_block           Hg(1)2(ClO4)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308340
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.701560(14) 0.955607(13) 0.181357(7) 0.01843(5) Uani 1 1 d . . .
Hg2 Hg 1.228740(14) 0.606568(13) 0.292464(7) 0.01855(5) Uani 1 1 d . . .
Cl1 Cl 1.33229(10) 0.18434(9) 0.44818(5) 0.0242(2) Uani 1 1 d . . .
Cl2 Cl 0.78440(9) 1.33837(9) 0.04208(5) 0.0242(2) Uani 1 1 d . . .
Cl3 Cl 0.73721(10) 0.52444(10) 0.31178(6) 0.0293(2) Uani 1 1 d . . .
Cl4 Cl 1.31783(10) 0.91465(9) 0.20460(5) 0.0248(2) Uani 1 1 d . . .
S1A S 0.60666(10) 0.74463(10) 0.16329(6) 0.0253(2) Uani 1 1 d . . .
S1B S 0.64460(10) 1.16952(9) 0.19211(5) 0.0227(2) Uani 1 1 d . . .
S1C S 1.42077(10) 0.71976(10) 0.34688(5) 0.0264(2) Uani 1 1 d . . .
S1D S 1.05648(9) 0.61767(9) 0.20182(5) 0.0203(2) Uani 1 1 d . . .
O11 O 1.3020(4) 0.1072(4) 0.39572(19) 0.0443(10) Uani 1 1 d . . .
O12 O 1.3749(4) 0.2915(4) 0.4293(2) 0.0464(10) Uani 1 1 d . . .
O13 O 1.2262(4) 0.1968(4) 0.48066(19) 0.0437(10) Uani 1 1 d . . .
O14 O 1.4288(4) 0.1431(4) 0.48739(17) 0.0403(9) Uani 1 1 d . . .
O21 O 0.6827(4) 1.3938(4) 0.0622(3) 0.0700(18) Uani 1 1 d . . .
O22 O 0.8293(5) 1.2637(4) 0.08600(19) 0.0542(13) Uani 1 1 d . . .
O23 O 0.8806(3) 1.4217(3) 0.03480(18) 0.0346(8) Uani 1 1 d . . .
O24 O 0.7479(3) 1.2728(3) -0.01434(16) 0.0312(7) Uani 1 1 d . . .
O31 O 0.6394(4) 0.4488(4) 0.3260(2) 0.0463(10) Uani 1 1 d . . .
O32 O 0.8529(3) 0.4848(3) 0.33270(18) 0.0351(8) Uani 1 1 d . . .
O33 O 0.7291(5) 0.5249(7) 0.2473(2) 0.089(2) Uani 1 1 d . . .
O34 O 0.7244(4) 0.6328(4) 0.3412(3) 0.0761(19) Uani 1 1 d . . .
O41 O 1.2013(4) 0.9117(4) 0.1702(3) 0.0574(13) Uani 1 1 d . . .
O42 O 1.4085(4) 0.9692(3) 0.17073(17) 0.0377(8) Uani 1 1 d . . .
O43 O 1.3173(4) 0.9770(3) 0.26266(18) 0.0394(9) Uani 1 1 d . . .
O44 O 1.3498(3) 0.8013(3) 0.21296(18) 0.0334(8) Uani 1 1 d . . .
N1A N 0.6373(3) 0.9362(3) 0.07434(17) 0.0213(7) Uani 1 1 d . . .
N2A N 0.8627(3) 0.8519(3) 0.13354(18) 0.0259(8) Uani 1 1 d . . .
N1B N 0.8876(3) 1.0580(3) 0.23722(17) 0.0204(7) Uani 1 1 d . . .
N2B N 0.6479(3) 0.9793(3) 0.28248(18) 0.0239(8) Uani 1 1 d . . .
N1C N 1.2501(4) 0.5354(4) 0.39533(19) 0.0282(8) Uani 1 1 d . . .
N2C N 1.1406(3) 0.7500(3) 0.35568(18) 0.0237(8) Uani 1 1 d . . .
N1D N 1.3237(3) 0.5491(3) 0.20155(18) 0.0206(7) Uani 1 1 d . . .
N2D N 1.1520(3) 0.4083(3) 0.26803(17) 0.0224(7) Uani 1 1 d . . .
C11A C 0.6831(4) 1.0084(4) 0.0374(2) 0.0246(9) Uani 1 1 d . . .
H11A H 0.7281 1.0752 0.0550 0.030 Uiso 1 1 calc R . .
C12A C 0.6674(4) 0.9896(4) -0.0259(2) 0.0267(9) Uani 1 1 d . . .
H12A H 0.7011 1.0420 -0.0509 0.032 Uiso 1 1 calc R . .
C13A C 0.6007(4) 0.8916(4) -0.0508(2) 0.0274(9) Uani 1 1 d . . .
H13D H 0.5882 0.8758 -0.0935 0.033 Uiso 1 1 calc R . .
C14A C 0.5525(4) 0.8170(4) -0.0126(2) 0.0243(9) Uani 1 1 d . . .
H14A H 0.5058 0.7503 -0.0290 0.029 Uiso 1 1 calc R . .
C15A C 0.5732(4) 0.8408(3) 0.0497(2) 0.0203(8) Uani 1 1 d . . .
C16A C 0.5179(4) 0.7614(4) 0.0919(2) 0.0246(9) Uani 1 1 d . . .
H16C H 0.5015 0.6862 0.0697 0.030 Uiso 1 1 calc R . .
H16D H 0.4387 0.7884 0.1012 0.030 Uiso 1 1 calc R . .
C21A C 0.9461(4) 0.9150(5) 0.1086(2) 0.0318(11) Uani 1 1 d . . .
H21B H 0.9740 0.9866 0.1284 0.038 Uiso 1 1 calc R . .
C22A C 0.9935(5) 0.8805(6) 0.0553(3) 0.0439(15) Uani 1 1 d . . .
H22D H 1.0526 0.9273 0.0389 0.053 Uiso 1 1 calc R . .
C23A C 0.9529(5) 0.7765(6) 0.0266(3) 0.0467(16) Uani 1 1 d . . .
H23C H 0.9821 0.7514 -0.0105 0.056 Uiso 1 1 calc R . .
C24A C 0.8692(5) 0.7092(5) 0.0526(3) 0.0404(13) Uani 1 1 d . . .
H24B H 0.8417 0.6367 0.0340 0.048 Uiso 1 1 calc R . .
C25A C 0.8259(4) 0.7491(4) 0.1064(2) 0.0285(10) Uani 1 1 d . . .
C26A C 0.7376(5) 0.6767(4) 0.1379(3) 0.0358(12) Uani 1 1 d . . .
H26E H 0.7829 0.6487 0.1736 0.043 Uiso 1 1 calc R . .
H26F H 0.7076 0.6104 0.1099 0.043 Uiso 1 1 calc R . .
C11B C 0.9679(4) 0.9964(4) 0.2670(2) 0.0273(9) Uani 1 1 d . . .
H11B H 0.9804 0.9236 0.2494 0.033 Uiso 1 1 calc R . .
C12B C 1.0331(4) 1.0335(5) 0.3217(2) 0.0317(11) Uani 1 1 d . . .
H12D H 1.0902 0.9879 0.3407 0.038 Uiso 1 1 calc R . .
C13B C 1.0132(4) 1.1392(4) 0.3486(2) 0.0303(10) Uani 1 1 d . . .
H13A H 1.0546 1.1661 0.3868 0.036 Uiso 1 1 calc R . .
C14B C 0.9308(4) 1.2049(4) 0.3180(2) 0.0254(9) Uani 1 1 d . . .
H14B H 0.9160 1.2776 0.3349 0.030 Uiso 1 1 calc R . .
C15B C 0.8710(4) 1.1616(4) 0.2623(2) 0.0201(8) Uani 1 1 d . . .
C16B C 0.7906(4) 1.2351(4) 0.2256(2) 0.0235(9) Uani 1 1 d . . .
H16E H 0.8359 1.2621 0.1926 0.028 Uiso 1 1 calc R . .
H16F H 0.7755 1.3019 0.2522 0.028 Uiso 1 1 calc R . .
C21B C 0.6782(4) 0.9028(5) 0.3215(2) 0.0312(10) Uani 1 1 d . . .
H21A H 0.7090 0.8350 0.3064 0.037 Uiso 1 1 calc R . .
C22B C 0.6663(4) 0.9189(5) 0.3833(2) 0.0344(11) Uani 1 1 d . . .
H22B H 0.6888 0.8638 0.4101 0.041 Uiso 1 1 calc R . .
C23B C 0.6204(5) 1.0187(5) 0.4046(2) 0.0370(12) Uani 1 1 d . . .
H23A H 0.6093 1.0320 0.4463 0.044 Uiso 1 1 calc R . .
C24B C 0.5908(4) 1.0985(5) 0.3643(2) 0.0322(11) Uani 1 1 d . . .
H24C H 0.5614 1.1676 0.3784 0.039 Uiso 1 1 calc R . .
C25B C 0.6048(4) 1.0763(4) 0.3030(2) 0.0253(9) Uani 1 1 d . . .
C26B C 0.5635(4) 1.1594(4) 0.2585(2) 0.0278(10) Uani 1 1 d . . .
H26C H 0.5688 1.2350 0.2805 0.033 Uiso 1 1 calc R . .
H26D H 0.4767 1.1394 0.2447 0.033 Uiso 1 1 calc R . .
C11C C 1.1542(5) 0.4816(5) 0.4168(3) 0.0395(13) Uani 1 1 d . . .
H11D H 1.0872 0.4519 0.3892 0.047 Uiso 1 1 calc R . .
C12C C 1.1508(7) 0.4687(6) 0.4779(3) 0.0564(19) Uani 1 1 d . . .
H12C H 1.0834 0.4291 0.4921 0.068 Uiso 1 1 calc R . .
C13C C 1.2475(8) 0.5145(8) 0.5180(3) 0.067(2) Uani 1 1 d . . .
H13C H 1.2463 0.5082 0.5603 0.080 Uiso 1 1 calc R . .
C14C C 1.3455(6) 0.5695(6) 0.4963(3) 0.0495(17) Uani 1 1 d . . .
H14C H 1.4126 0.6011 0.5233 0.059 Uiso 1 1 calc R . .
C15C C 1.3450(5) 0.5782(4) 0.4344(2) 0.0288(10) Uani 1 1 d . . .
C16C C 1.4544(4) 0.6316(5) 0.4090(2) 0.0337(11) Uani 1 1 d . . .
H16G H 1.5041 0.5711 0.3946 0.040 Uiso 1 1 calc R . .
H16H H 1.5043 0.6780 0.4422 0.040 Uiso 1 1 calc R . .
C21C C 1.0220(4) 0.7348(4) 0.3655(3) 0.0312(10) Uani 1 1 d . . .
H21D H 0.9683 0.6910 0.3356 0.037 Uiso 1 1 calc R . .
C22C C 0.9754(5) 0.7798(5) 0.4166(3) 0.0378(12) Uani 1 1 d . . .
H22C H 0.8921 0.7663 0.4225 0.045 Uiso 1 1 calc R . .
C23C C 1.0553(6) 0.8457(6) 0.4594(3) 0.0448(14) Uani 1 1 d . . .
H23D H 1.0268 0.8784 0.4952 0.054 Uiso 1 1 calc R . .
C24C C 1.1765(5) 0.8634(5) 0.4495(3) 0.0394(12) Uani 1 1 d . . .
H24D H 1.2311 0.9093 0.4781 0.047 Uiso 1 1 calc R . .
C25C C 1.2176(4) 0.8129(4) 0.3969(2) 0.0254(9) Uani 1 1 d . . .
C26C C 1.3487(4) 0.8358(4) 0.3843(2) 0.0284(10) Uani 1 1 d . . .
H26G H 1.3975 0.8593 0.4233 0.034 Uiso 1 1 calc R . .
H26H H 1.3527 0.9002 0.3589 0.034 Uiso 1 1 calc R . .
C11D C 1.4282(4) 0.4976(4) 0.2060(2) 0.0273(9) Uani 1 1 d . . .
H11C H 1.4692 0.4935 0.2452 0.033 Uiso 1 1 calc R . .
C12D C 1.4792(5) 0.4497(4) 0.1560(3) 0.0342(11) Uani 1 1 d . . .
H12B H 1.5536 0.4146 0.1607 0.041 Uiso 1 1 calc R . .
C13D C 1.4170(5) 0.4554(4) 0.0990(3) 0.0373(12) Uani 1 1 d . . .
H13B H 1.4492 0.4246 0.0638 0.045 Uiso 1 1 calc R . .
C14D C 1.3078(5) 0.5062(4) 0.0938(2) 0.0282(10) Uani 1 1 d . . .
H14D H 1.2632 0.5080 0.0553 0.034 Uiso 1 1 calc R . .
C15D C 1.2647(4) 0.5545(4) 0.14566(19) 0.0203(8) Uani 1 1 d . . .
C16D C 1.1512(4) 0.6199(4) 0.1397(2) 0.0220(8) Uani 1 1 d . . .
H16A H 1.1008 0.5897 0.1021 0.026 Uiso 1 1 calc R . .
H16B H 1.1767 0.6993 0.1346 0.026 Uiso 1 1 calc R . .
C21D C 1.2232(4) 0.3302(4) 0.2891(2) 0.0268(9) Uani 1 1 d . . .
H21C H 1.2706 0.3470 0.3269 0.032 Uiso 1 1 calc R . .
C22D C 1.2306(4) 0.2262(4) 0.2580(3) 0.0325(11) Uani 1 1 d . . .
H22A H 1.2794 0.1719 0.2751 0.039 Uiso 1 1 calc R . .
C23D C 1.1655(5) 0.2030(4) 0.2017(3) 0.0363(12) Uani 1 1 d . . .
H23B H 1.1713 0.1335 0.1788 0.044 Uiso 1 1 calc R . .
C24D C 1.0904(4) 0.2843(4) 0.1789(2) 0.0273(9) Uani 1 1 d . . .
H24A H 1.0449 0.2705 0.1403 0.033 Uiso 1 1 calc R . .
C25D C 1.0843(4) 0.3853(4) 0.2140(2) 0.0223(8) Uani 1 1 d . . .
C26D C 0.9964(4) 0.4710(4) 0.1942(2) 0.0236(9) Uani 1 1 d . . .
H26A H 0.9257 0.4645 0.2181 0.028 Uiso 1 1 calc R . .
H26B H 0.9662 0.4508 0.1512 0.028 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
O O 0.0106 0.0060 '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'
Hg Hg -2.3894 9.2266 '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
N2B Hg1 N1A 148.35(13) . . ?
N2B Hg1 N1B 77.19(12) . . ?
N1A Hg1 N1B 129.54(12) . . ?
N2B Hg1 N2A 133.21(13) . . ?
N1A Hg1 N2A 74.61(12) . . ?
N1B Hg1 N2A 80.06(12) . . ?
N2B Hg1 S1A 93.94(10) . . ?
N1A Hg1 S1A 77.01(9) . . ?
N1B Hg1 S1A 137.03(9) . . ?
N2A Hg1 S1A 76.10(10) . . ?
N2B Hg1 S1B 76.74(10) . . ?
N1A Hg1 S1B 92.38(9) . . ?
N1B Hg1 S1B 76.20(9) . . ?
N2A Hg1 S1B 135.38(10) . . ?
S1A Hg1 S1B 143.23(3) . . ?
N1D Hg2 N2C 150.65(13) . . ?
N1D Hg2 N2D 75.98(12) . . ?
N2C Hg2 N2D 127.39(13) . . ?
N1D Hg2 N1C 130.02(13) . . ?
N2C Hg2 N1C 76.52(13) . . ?
N2D Hg2 N1C 79.48(13) . . ?
N1D Hg2 S1C 95.23(9) . . ?
N2C Hg2 S1C 78.03(9) . . ?
N2D Hg2 S1C 138.52(9) . . ?
N1C Hg2 S1C 75.85(10) . . ?
N1D Hg2 S1D 75.46(9) . . ?
N2C Hg2 S1D 91.81(9) . . ?
N2D Hg2 S1D 76.73(9) . . ?
N1C Hg2 S1D 138.60(10) . . ?
S1C Hg2 S1D 141.04(4) . . ?
O11 Cl1 O12 108.9(3) . . ?
O11 Cl1 O13 109.6(3) . . ?
O12 Cl1 O13 110.2(3) . . ?
O11 Cl1 O14 109.9(3) . . ?
O12 Cl1 O14 108.4(3) . . ?
O13 Cl1 O14 109.7(2) . . ?
O21 Cl2 O24 109.6(3) . . ?
O21 Cl2 O23 109.1(3) . . ?
O24 Cl2 O23 110.4(2) . . ?
O21 Cl2 O22 110.8(4) . . ?
O24 Cl2 O22 108.4(2) . . ?
O23 Cl2 O22 108.4(2) . . ?
O34 Cl3 O33 112.6(4) . . ?
O34 Cl3 O31 108.2(3) . . ?
O33 Cl3 O31 107.2(4) . . ?
O34 Cl3 O32 109.8(3) . . ?
O33 Cl3 O32 108.7(3) . . ?
O31 Cl3 O32 110.3(2) . . ?
O41 Cl4 O43 111.0(3) . . ?
O41 Cl4 O44 109.6(3) . . ?
O43 Cl4 O44 110.0(2) . . ?
O41 Cl4 O42 108.7(3) . . ?
O43 Cl4 O42 109.0(2) . . ?
O44 Cl4 O42 108.6(2) . . ?
C16A S1A C26A 102.0(2) . . ?
C16A S1A Hg1 96.31(15) . . ?
C26A S1A Hg1 99.45(17) . . ?
C26B S1B C16B 101.1(2) . . ?
C26B S1B Hg1 96.98(15) . . ?
C16B S1B Hg1 99.13(15) . . ?
C16C S1C C26C 102.1(2) . . ?
C16C S1C Hg2 99.63(17) . . ?
C26C S1C Hg2 99.36(15) . . ?
C16D S1D C26D 101.2(2) . . ?
C16D S1D Hg2 98.90(14) . . ?
C26D S1D Hg2 98.90(15) . . ?
C11A N1A C15A 118.9(4) . . ?
C11A N1A Hg1 120.5(3) . . ?
C15A N1A Hg1 119.4(3) . . ?
C21A N2A C25A 118.4(5) . . ?
C21A N2A Hg1 116.3(3) . . ?
C25A N2A Hg1 115.4(3) . . ?
C11B N1B C15B 117.8(4) . . ?
C11B N1B Hg1 117.6(3) . . ?
C15B N1B Hg1 114.9(3) . . ?
C21B N2B C25B 119.7(4) . . ?
C21B N2B Hg1 119.3(3) . . ?
C25B N2B Hg1 120.3(3) . . ?
C15C N1C C11C 119.2(5) . . ?
C15C N1C Hg2 118.0(3) . . ?
C11C N1C Hg2 120.2(4) . . ?
C25C N2C C21C 119.3(4) . . ?
C25C N2C Hg2 116.5(3) . . ?
C21C N2C Hg2 118.9(3) . . ?
C11D N1D C15D 118.4(4) . . ?
C11D N1D Hg2 120.3(3) . . ?
C15D N1D Hg2 120.7(3) . . ?
C21D N2D C25D 119.0(4) . . ?
C21D N2D Hg2 116.5(3) . . ?
C25D N2D Hg2 115.7(3) . . ?
N1A C11A C12A 122.9(4) . . ?
N1A C11A H11A 118.5 . . ?
C12A C11A H11A 118.5 . . ?
C13A C12A C11A 117.7(4) . . ?
C13A C12A H12A 121.1 . . ?
C11A C12A H12A 121.1 . . ?
C12A C13A C14A 119.4(4) . . ?
C12A C13A H13D 120.3 . . ?
C14A C13A H13D 120.3 . . ?
C15A C14A C13A 119.4(4) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
N1A C15A C14A 121.5(4) . . ?
N1A C15A C16A 118.5(4) . . ?
C14A C15A C16A 119.9(4) . . ?
C15A C16A S1A 117.1(3) . . ?
C15A C16A H16C 108.0 . . ?
S1A C16A H16C 108.0 . . ?
C15A C16A H16D 108.0 . . ?
S1A C16A H16D 108.0 . . ?
H16C C16A H16D 107.3 . . ?
N2A C21A C22A 122.9(5) . . ?
N2A C21A H21B 118.5 . . ?
C22A C21A H21B 118.5 . . ?
C23A C22A C21A 118.5(6) . . ?
C23A C22A H22D 120.8 . . ?
C21A C22A H22D 120.8 . . ?
C22A C23A C24A 119.3(5) . . ?
C22A C23A H23C 120.4 . . ?
C24A C23A H23C 120.4 . . ?
C23A C24A C25A 119.1(5) . . ?
C23A C24A H24B 120.4 . . ?
C25A C24A H24B 120.4 . . ?
N2A C25A C24A 121.8(5) . . ?
N2A C25A C26A 117.1(5) . . ?
C24A C25A C26A 121.1(5) . . ?
C25A C26A S1A 116.3(3) . . ?
C25A C26A H26E 108.2 . . ?
S1A C26A H26E 108.2 . . ?
C25A C26A H26F 108.2 . . ?
S1A C26A H26F 108.2 . . ?
H26E C26A H26F 107.4 . . ?
N1B C11B C12B 123.5(5) . . ?
N1B C11B H11B 118.2 . . ?
C12B C11B H11B 118.2 . . ?
C11B C12B C13B 118.6(4) . . ?
C11B C12B H12D 120.7 . . ?
C13B C12B H12D 120.7 . . ?
C12B C13B C14B 118.7(4) . . ?
C12B C13B H13A 120.7 . . ?
C14B C13B H13A 120.7 . . ?
C15B C14B C13B 118.7(4) . . ?
C15B C14B H14B 120.6 . . ?
C13B C14B H14B 120.6 . . ?
N1B C15B C14B 122.6(4) . . ?
N1B C15B C16B 117.5(4) . . ?
C14B C15B C16B 119.7(4) . . ?
C15B C16B S1B 116.4(3) . . ?
C15B C16B H16E 108.2 . . ?
S1B C16B H16E 108.2 . . ?
C15B C16B H16F 108.2 . . ?
S1B C16B H16F 108.2 . . ?
H16E C16B H16F 107.3 . . ?
N2B C21B C22B 122.6(5) . . ?
N2B C21B H21A 118.7 . . ?
C22B C21B H21A 118.7 . . ?
C21B C22B C23B 117.8(5) . . ?
C21B C22B H22B 121.1 . . ?
C23B C22B H22B 121.1 . . ?
C24B C23B C22B 119.5(5) . . ?
C24B C23B H23A 120.3 . . ?
C22B C23B H23A 120.3 . . ?
C23B C24B C25B 119.5(5) . . ?
C23B C24B H24C 120.3 . . ?
C25B C24B H24C 120.3 . . ?
N2B C25B C24B 120.9(5) . . ?
N2B C25B C26B 119.6(4) . . ?
C24B C25B C26B 119.3(5) . . ?
C25B C26B S1B 117.2(3) . . ?
C25B C26B H26C 108.0 . . ?
S1B C26B H26C 108.0 . . ?
C25B C26B H26D 108.0 . . ?
S1B C26B H26D 108.0 . . ?
H26C C26B H26D 107.2 . . ?
N1C C11C C12C 121.9(6) . . ?
N1C C11C H11D 119.1 . . ?
C12C C11C H11D 119.1 . . ?
C13C C12C C11C 118.7(6) . . ?
C13C C12C H12C 120.7 . . ?
C11C C12C H12C 120.7 . . ?
C14C C13C C12C 119.6(6) . . ?
C14C C13C H13C 120.2 . . ?
C12C C13C H13C 120.2 . . ?
C13C C14C C15C 119.2(6) . . ?
C13C C14C H14C 120.4 . . ?
C15C C14C H14C 120.4 . . ?
N1C C15C C14C 121.4(5) . . ?
N1C C15C C16C 118.2(4) . . ?
C14C C15C C16C 120.3(5) . . ?
C15C C16C S1C 115.4(3) . . ?
C15C C16C H16G 108.4 . . ?
S1C C16C H16G 108.4 . . ?
C15C C16C H16H 108.4 . . ?
S1C C16C H16H 108.4 . . ?
H16G C16C H16H 107.5 . . ?
N2C C21C C22C 123.3(5) . . ?
N2C C21C H21D 118.3 . . ?
C22C C21C H21D 118.3 . . ?
C21C C22C C23C 117.5(5) . . ?
C21C C22C H22C 121.2 . . ?
C23C C22C H22C 121.2 . . ?
C24C C23C C22C 119.7(5) . . ?
C24C C23C H23D 120.1 . . ?
C22C C23C H23D 120.1 . . ?
C23C C24C C25C 119.4(5) . . ?
C23C C24C H24D 120.3 . . ?
C25C C24C H24D 120.3 . . ?
N2C C25C C24C 120.7(5) . . ?
N2C C25C C26C 119.3(4) . . ?
C24C C25C C26C 119.8(5) . . ?
C25C C26C S1C 116.9(3) . . ?
C25C C26C H26G 108.1 . . ?
S1C C26C H26G 108.1 . . ?
C25C C26C H26H 108.1 . . ?
S1C C26C H26H 108.1 . . ?
H26G C26C H26H 107.3 . . ?
N1D C11D C12D 123.3(5) . . ?
N1D C11D H11C 118.3 . . ?
C12D C11D H11C 118.3 . . ?
C13D C12D C11D 117.5(5) . . ?
C13D C12D H12B 121.2 . . ?
C11D C12D H12B 121.2 . . ?
C14D C13D C12D 119.8(5) . . ?
C14D C13D H13B 120.1 . . ?
C12D C13D H13B 120.1 . . ?
C13D C14D C15D 119.1(5) . . ?
C13D C14D H14D 120.4 . . ?
C15D C14D H14D 120.4 . . ?
N1D C15D C14D 121.8(4) . . ?
N1D C15D C16D 118.8(4) . . ?
C14D C15D C16D 119.4(4) . . ?
C15D C16D S1D 116.6(3) . . ?
C15D C16D H16A 108.1 . . ?
S1D C16D H16A 108.1 . . ?
C15D C16D H16B 108.1 . . ?
S1D C16D H16B 108.1 . . ?
H16A C16D H16B 107.3 . . ?
N2D C21D C22D 122.9(5) . . ?
N2D C21D H21C 118.6 . . ?
C22D C21D H21C 118.6 . . ?
C23D C22D C21D 118.8(5) . . ?
C23D C22D H22A 120.6 . . ?
C21D C22D H22A 120.6 . . ?
C22D C23D C24D 118.9(5) . . ?
C22D C23D H23B 120.6 . . ?
C24D C23D H23B 120.6 . . ?
C25D C24D C23D 118.8(5) . . ?
C25D C24D H24A 120.6 . . ?
C23D C24D H24A 120.6 . . ?
N2D C25D C24D 121.5(4) . . ?
N2D C25D C26D 117.6(4) . . ?
C24D C25D C26D 120.8(4) . . ?
C25D C26D S1D 116.2(3) . . ?
C25D C26D H26A 108.2 . . ?
S1D C26D H26A 108.2 . . ?
C25D C26D H26B 108.2 . . ?
S1D C26D H26B 108.2 . . ?
H26A C26D H26B 107.4 . . ?
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 N2B 2.382(4) . ?
Hg1 N1A 2.409(4) . ?
Hg1 N1B 2.501(4) . ?
Hg1 N2A 2.511(4) . ?
Hg1 S1A 2.6539(12) . ?
Hg1 S1B 2.6707(11) . ?
Hg2 N1D 2.441(4) . ?
Hg2 N2C 2.447(4) . ?
Hg2 N2D 2.467(4) . ?
Hg2 N1C 2.496(4) . ?
Hg2 S1C 2.5926(11) . ?
Hg2 S1D 2.6604(10) . ?
Cl1 O11 1.431(4) . ?
Cl1 O12 1.441(4) . ?
Cl1 O13 1.448(4) . ?
Cl1 O14 1.451(4) . ?
Cl2 O21 1.435(4) . ?
Cl2 O24 1.438(4) . ?
Cl2 O23 1.440(4) . ?
Cl2 O22 1.448(4) . ?
Cl3 O34 1.427(5) . ?
Cl3 O33 1.429(5) . ?
Cl3 O31 1.439(4) . ?
Cl3 O32 1.444(4) . ?
Cl4 O41 1.436(4) . ?
Cl4 O43 1.442(4) . ?
Cl4 O44 1.443(3) . ?
Cl4 O42 1.461(4) . ?
S1A C16A 1.818(5) . ?
S1A C26A 1.823(5) . ?
S1B C26B 1.807(5) . ?
S1B C16B 1.819(5) . ?
S1C C16C 1.824(6) . ?
S1C C26C 1.829(5) . ?
S1D C16D 1.813(5) . ?
S1D C26D 1.824(5) . ?
N1A C11A 1.343(6) . ?
N1A C15A 1.354(5) . ?
N2A C21A 1.342(6) . ?
N2A C25A 1.347(6) . ?
N1B C11B 1.349(6) . ?
N1B C15B 1.350(6) . ?
N2B C21B 1.344(6) . ?
N2B C25B 1.347(6) . ?
N1C C15C 1.347(7) . ?
N1C C11C 1.351(7) . ?
N2C C25C 1.342(6) . ?
N2C C21C 1.356(6) . ?
N1D C11D 1.345(6) . ?
N1D C15D 1.357(6) . ?
N2D C21D 1.342(6) . ?
N2D C25D 1.356(6) . ?
C11A C12A 1.401(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.392(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.394(7) . ?
C13A H13D 0.9500 . ?
C14A C15A 1.387(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.524(6) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C21A C22A 1.388(8) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.381(10) . ?
C22A H22D 0.9500 . ?
C23A C24A 1.383(10) . ?
C23A H23C 0.9500 . ?
C24A C25A 1.394(7) . ?
C24A H24B 0.9500 . ?
C25A C26A 1.520(8) . ?
C26A H26E 0.9900 . ?
C26A H26F 0.9900 . ?
C11B C12B 1.383(7) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.396(8) . ?
C12B H12D 0.9500 . ?
C13B C14B 1.404(7) . ?
C13B H13A 0.9500 . ?
C14B C15B 1.394(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.519(6) . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
C21B C22B 1.393(7) . ?
C21B H21A 0.9500 . ?
C22B C23B 1.394(8) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.390(8) . ?
C23B H23A 0.9500 . ?
C24B C25B 1.394(7) . ?
C24B H24C 0.9500 . ?
C25B C26B 1.517(7) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C11C C12C 1.383(9) . ?
C11C H11D 0.9500 . ?
C12C C13C 1.383(12) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.379(11) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.387(7) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.511(8) . ?
C16C H16G 0.9900 . ?
C16C H16H 0.9900 . ?
C21C C22C 1.380(8) . ?
C21C H21D 0.9500 . ?
C22C C23C 1.396(9) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.387(9) . ?
C23C H23D 0.9500 . ?
C24C C25C 1.405(7) . ?
C24C H24D 0.9500 . ?
C25C C26C 1.518(7) . ?
C26C H26G 0.9900 . ?
C26C H26H 0.9900 . ?
C11D C12D 1.396(7) . ?
C11D H11C 0.9500 . ?
C12D C13D 1.394(8) . ?
C12D H12B 0.9500 . ?
C13D C14D 1.388(7) . ?
C13D H13B 0.9500 . ?
C14D C15D 1.390(6) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.524(6) . ?
C16D H16A 0.9900 . ?
C16D H16B 0.9900 . ?
C21D C22D 1.386(7) . ?
C21D H21C 0.9500 . ?
C22D C23D 1.385(8) . ?
C22D H22A 0.9500 . ?
C23D C24D 1.412(7) . ?
C23D H23B 0.9500 . ?
C24D C25D 1.396(7) . ?
C24D H24A 0.9500 . ?
C25D C26D 1.520(6) . ?
C26D H26A 0.9900 . ?
C26D H26B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13B H13A O13 0.95 2.68 3.586(6) 160.6 1_565
C23B H23A O14 0.95 2.67 3.294(7) 124.0 1_465
C16C H16H O14 0.99 2.58 3.505(7) 156.0 2_866
C22C H22C O13 0.95 2.65 3.354(7) 131.3 2_766
C26C H26G O14 0.99 2.64 3.575(6) 158.2 2_866
C21D H21C O12 0.95 2.61 3.478(7) 152.8 .
C11A H11A O22 0.95 2.47 3.410(6) 170.4 .
C14A H14A O21 0.95 2.63 3.542(7) 160.4 2_675
C24A H24B O23 0.95 2.63 3.439(7) 143.0 1_545
C16B H16E O22 0.99 2.37 3.215(7) 143.2 .
C13D H13B O21 0.95 2.64 3.247(7) 122.0 1_645
C14D H14D O23 0.95 2.66 3.573(6) 160.7 2_775
C24D H24A O22 0.95 2.57 3.378(7) 143.3 1_545
C26D H26B O23 0.99 2.66 3.646(6) 173.3 1_545
C26A H26E O33 0.99 2.38 3.145(8) 133.7 .
C14B H14B O32 0.95 2.62 3.506(6) 155.7 1_565
C21B H21A O34 0.95 2.60 3.352(7) 136.2 .
C16C H16G O31 0.99 2.66 3.616(7) 161.6 1_655
C11D H11C O31 0.95 2.59 3.490(6) 158.0 1_655
C26D H26A O33 0.99 2.47 3.375(7) 151.8 .
C13A H13D O42 0.95 2.62 3.244(6) 123.7 2_775
C16A H16D O42 0.99 2.62 3.294(6) 125.5 1_455
C26B H26D O42 0.99 2.54 3.181(6) 121.9 1_455
C26B H26D O43 0.99 2.62 3.393(6) 135.3 1_455
C26C H26H O11 0.99 2.66 3.311(7) 123.7 1_565
C26C H26H O43 0.99 2.40 3.297(7) 150.4 .
C16D H16B O41 0.99 2.59 3.499(7) 152.7 .
C16D H16B O44 0.99 2.64 3.221(6) 117.9 .
C22D H22A O43 0.95 2.39 3.194(6) 141.8 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2B Hg1 S1A C16A 129.81(18) . . . . ?
N1A Hg1 S1A C16A -19.49(18) . . . . ?
N1B Hg1 S1A C16A -154.79(19) . . . . ?
N2A Hg1 S1A C16A -96.57(18) . . . . ?
S1B Hg1 S1A C16A 56.79(17) . . . . ?
N2B Hg1 S1A C26A -126.8(2) . . . . ?
N1A Hg1 S1A C26A 83.9(2) . . . . ?
N1B Hg1 S1A C26A -51.4(2) . . . . ?
N2A Hg1 S1A C26A 6.8(2) . . . . ?
S1B Hg1 S1A C26A 160.1(2) . . . . ?
N2B Hg1 S1B C26B -17.01(19) . . . . ?
N1A Hg1 S1B C26B 132.93(19) . . . . ?
N1B Hg1 S1B C26B -96.84(19) . . . . ?
N2A Hg1 S1B C26B -156.7(2) . . . . ?
S1A Hg1 S1B C26B 61.60(18) . . . . ?
N2B Hg1 S1B C16B 85.49(18) . . . . ?
N1A Hg1 S1B C16B -124.56(18) . . . . ?
N1B Hg1 S1B C16B 5.67(18) . . . . ?
N2A Hg1 S1B C16B -54.2(2) . . . . ?
S1A Hg1 S1B C16B 164.10(16) . . . . ?
N1D Hg2 S1C C16C -112.5(2) . . . . ?
N2C Hg2 S1C C16C 96.4(2) . . . . ?
N2D Hg2 S1C C16C -37.8(2) . . . . ?
N1C Hg2 S1C C16C 17.5(2) . . . . ?
S1D Hg2 S1C C16C 174.22(18) . . . . ?
N1D Hg2 S1C C26C 143.39(19) . . . . ?
N2C Hg2 S1C C26C -7.7(2) . . . . ?
N2D Hg2 S1C C26C -141.9(2) . . . . ?
N1C Hg2 S1C C26C -86.6(2) . . . . ?
S1D Hg2 S1C C26C 70.12(18) . . . . ?
N1D Hg2 S1D C16D -17.98(17) . . . . ?
N2C Hg2 S1D C16D 135.24(17) . . . . ?
N2D Hg2 S1D C16D -96.68(17) . . . . ?
N1C Hg2 S1D C16D -153.2(2) . . . . ?
S1C Hg2 S1D C16D 62.17(16) . . . . ?
N1D Hg2 S1D C26D 84.91(18) . . . . ?
N2C Hg2 S1D C26D -121.87(18) . . . . ?
N2D Hg2 S1D C26D 6.21(18) . . . . ?
N1C Hg2 S1D C26D -50.3(2) . . . . ?
S1C Hg2 S1D C26D 165.06(16) . . . . ?
N2B Hg1 N1A C11A 122.8(4) . . . . ?
N1B Hg1 N1A C11A -19.5(4) . . . . ?
N2A Hg1 N1A C11A -82.2(3) . . . . ?
S1A Hg1 N1A C11A -161.1(3) . . . . ?
S1B Hg1 N1A C11A 54.5(3) . . . . ?
N2B Hg1 N1A C15A -69.8(4) . . . . ?
N1B Hg1 N1A C15A 147.9(3) . . . . ?
N2A Hg1 N1A C15A 85.3(3) . . . . ?
S1A Hg1 N1A C15A 6.4(3) . . . . ?
S1B Hg1 N1A C15A -138.0(3) . . . . ?
N2B Hg1 N2A C21A -116.9(3) . . . . ?
N1A Hg1 N2A C21A 80.7(3) . . . . ?
N1B Hg1 N2A C21A -55.2(3) . . . . ?
S1A Hg1 N2A C21A 160.8(3) . . . . ?
S1B Hg1 N2A C21A 3.3(4) . . . . ?
N2B Hg1 N2A C25A 97.8(4) . . . . ?
N1A Hg1 N2A C25A -64.5(3) . . . . ?
N1B Hg1 N2A C25A 159.6(4) . . . . ?
S1A Hg1 N2A C25A 15.6(3) . . . . ?
S1B Hg1 N2A C25A -141.9(3) . . . . ?
N2B Hg1 N1B C11B 83.1(3) . . . . ?
N1A Hg1 N1B C11B -116.1(3) . . . . ?
N2A Hg1 N1B C11B -55.7(3) . . . . ?
S1A Hg1 N1B C11B 1.2(4) . . . . ?
S1B Hg1 N1B C11B 162.3(3) . . . . ?
N2B Hg1 N1B C15B -62.4(3) . . . . ?
N1A Hg1 N1B C15B 98.4(3) . . . . ?
N2A Hg1 N1B C15B 158.8(3) . . . . ?
S1A Hg1 N1B C15B -144.3(3) . . . . ?
S1B Hg1 N1B C15B 16.9(3) . . . . ?
N1A Hg1 N2B C21B 122.6(4) . . . . ?
N1B Hg1 N2B C21B -86.3(3) . . . . ?
N2A Hg1 N2B C21B -23.5(4) . . . . ?
S1A Hg1 N2B C21B 51.1(3) . . . . ?
S1B Hg1 N2B C21B -164.9(4) . . . . ?
N1A Hg1 N2B C25B -67.6(4) . . . . ?
N1B Hg1 N2B C25B 83.4(3) . . . . ?
N2A Hg1 N2B C25B 146.3(3) . . . . ?
S1A Hg1 N2B C25B -139.1(3) . . . . ?
S1B Hg1 N2B C25B 4.8(3) . . . . ?
N1D Hg2 N1C C15C 83.8(4) . . . . ?
N2C Hg2 N1C C15C -81.9(3) . . . . ?
N2D Hg2 N1C C15C 145.3(4) . . . . ?
S1C Hg2 N1C C15C -1.1(3) . . . . ?
S1D Hg2 N1C C15C -159.1(3) . . . . ?
N1D Hg2 N1C C11C -114.5(4) . . . . ?
N2C Hg2 N1C C11C 79.8(4) . . . . ?
N2D Hg2 N1C C11C -53.0(4) . . . . ?
S1C Hg2 N1C C11C 160.6(4) . . . . ?
S1D Hg2 N1C C11C 2.7(5) . . . . ?
N1D Hg2 N2C C25C -89.0(4) . . . . ?
N2D Hg2 N2C C25C 133.6(3) . . . . ?
N1C Hg2 N2C C25C 68.4(3) . . . . ?
S1C Hg2 N2C C25C -9.7(3) . . . . ?
S1D Hg2 N2C C25C -151.8(3) . . . . ?
N1D Hg2 N2C C21C 116.9(4) . . . . ?
N2D Hg2 N2C C21C -20.6(4) . . . . ?
N1C Hg2 N2C C21C -85.8(4) . . . . ?
S1C Hg2 N2C C21C -163.9(4) . . . . ?
S1D Hg2 N2C C21C 54.1(4) . . . . ?
N2C Hg2 N1D C11D 128.1(3) . . . . ?
N2D Hg2 N1D C11D -85.5(3) . . . . ?
N1C Hg2 N1D C11D -22.6(4) . . . . ?
S1C Hg2 N1D C11D 53.3(3) . . . . ?
S1D Hg2 N1D C11D -165.2(3) . . . . ?
N2C Hg2 N1D C15D -60.9(4) . . . . ?
N2D Hg2 N1D C15D 85.5(3) . . . . ?
N1C Hg2 N1D C15D 148.4(3) . . . . ?
S1C Hg2 N1D C15D -135.7(3) . . . . ?
S1D Hg2 N1D C15D 5.9(3) . . . . ?
N1D Hg2 N2D C21D 84.8(3) . . . . ?
N2C Hg2 N2D C21D -115.2(3) . . . . ?
N1C Hg2 N2D C21D -51.3(3) . . . . ?
S1C Hg2 N2D C21D 2.9(4) . . . . ?
S1D Hg2 N2D C21D 162.8(3) . . . . ?
N1D Hg2 N2D C25D -62.4(3) . . . . ?
N2C Hg2 N2D C25D 97.6(3) . . . . ?
N1C Hg2 N2D C25D 161.5(3) . . . . ?
S1C Hg2 N2D C25D -144.3(3) . . . . ?
S1D Hg2 N2D C25D 15.6(3) . . . . ?
C15A N1A C11A C12A 0.1(7) . . . . ?
Hg1 N1A C11A C12A 167.6(3) . . . . ?
N1A C11A C12A C13A 0.3(7) . . . . ?
C11A C12A C13A C14A 0.1(7) . . . . ?
C12A C13A C14A C15A -0.9(7) . . . . ?
C11A N1A C15A C14A -0.9(6) . . . . ?
Hg1 N1A C15A C14A -168.5(3) . . . . ?
C11A N1A C15A C16A -177.9(4) . . . . ?
Hg1 N1A C15A C16A 14.4(5) . . . . ?
C13A C14A C15A N1A 1.3(6) . . . . ?
C13A C14A C15A C16A 178.3(4) . . . . ?
N1A C15A C16A S1A -37.5(5) . . . . ?
C14A C15A C16A S1A 145.4(4) . . . . ?
C26A S1A C16A C15A -65.6(4) . . . . ?
Hg1 S1A C16A C15A 35.5(3) . . . . ?
C25A N2A C21A C22A 1.9(7) . . . . ?
Hg1 N2A C21A C22A -142.2(4) . . . . ?
N2A C21A C22A C23A 0.0(8) . . . . ?
C21A C22A C23A C24A -1.7(8) . . . . ?
C22A C23A C24A C25A 1.4(8) . . . . ?
C21A N2A C25A C24A -2.2(7) . . . . ?
Hg1 N2A C25A C24A 142.3(4) . . . . ?
C21A N2A C25A C26A 176.1(4) . . . . ?
Hg1 N2A C25A C26A -39.5(5) . . . . ?
C23A C24A C25A N2A 0.5(7) . . . . ?
C23A C24A C25A C26A -177.7(5) . . . . ?
N2A C25A C26A S1A 48.2(6) . . . . ?
C24A C25A C26A S1A -133.6(4) . . . . ?
C16A S1A C26A C25A 70.3(4) . . . . ?
Hg1 S1A C26A C25A -28.3(4) . . . . ?
C15B N1B C11B C12B 0.4(7) . . . . ?
Hg1 N1B C11B C12B -144.1(4) . . . . ?
N1B C11B C12B C13B 1.5(8) . . . . ?
C11B C12B C13B C14B -2.0(7) . . . . ?
C12B C13B C14B C15B 0.7(7) . . . . ?
C11B N1B C15B C14B -1.8(6) . . . . ?
Hg1 N1B C15B C14B 143.6(4) . . . . ?
C11B N1B C15B C16B 173.8(4) . . . . ?
Hg1 N1B C15B C16B -40.8(5) . . . . ?
C13B C14B C15B N1B 1.2(7) . . . . ?
C13B C14B C15B C16B -174.3(4) . . . . ?
N1B C15B C16B S1B 48.4(5) . . . . ?
C14B C15B C16B S1B -135.9(4) . . . . ?
C26B S1B C16B C15B 71.9(4) . . . . ?
Hg1 S1B C16B C15B -27.1(4) . . . . ?
C25B N2B C21B C22B 0.4(7) . . . . ?
Hg1 N2B C21B C22B 170.2(4) . . . . ?
N2B C21B C22B C23B 0.4(7) . . . . ?
C21B C22B C23B C24B -1.4(7) . . . . ?
C22B C23B C24B C25B 1.6(7) . . . . ?
C21B N2B C25B C24B -0.2(6) . . . . ?
Hg1 N2B C25B C24B -169.9(3) . . . . ?
C21B N2B C25B C26B -176.3(4) . . . . ?
Hg1 N2B C25B C26B 14.0(5) . . . . ?
C23B C24B C25B N2B -0.8(7) . . . . ?
C23B C24B C25B C26B 175.3(4) . . . . ?
N2B C25B C26B S1B -34.0(6) . . . . ?
C24B C25B C26B S1B 149.9(4) . . . . ?
C16B S1B C26B C25B -69.5(4) . . . . ?
Hg1 S1B C26B C25B 31.3(4) . . . . ?
C15C N1C C11C C12C -0.3(8) . . . . ?
Hg2 N1C C11C C12C -161.8(5) . . . . ?
N1C C11C C12C C13C 1.5(10) . . . . ?
C11C C12C C13C C14C -1.4(11) . . . . ?
C12C C13C C14C C15C 0.3(10) . . . . ?
C11C N1C C15C C14C -1.0(7) . . . . ?
Hg2 N1C C15C C14C 160.9(4) . . . . ?
C11C N1C C15C C16C 176.3(5) . . . . ?
Hg2 N1C C15C C16C -21.8(5) . . . . ?
C13C C14C C15C N1C 1.0(9) . . . . ?
C13C C14C C15C C16C -176.2(6) . . . . ?
N1C C15C C16C S1C 41.6(6) . . . . ?
C14C C15C C16C S1C -141.1(4) . . . . ?
C26C S1C C16C C15C 65.8(4) . . . . ?
Hg2 S1C C16C C15C -36.0(4) . . . . ?
C25C N2C C21C C22C -0.9(7) . . . . ?
Hg2 N2C C21C C22C 152.5(4) . . . . ?
N2C C21C C22C C23C 1.2(8) . . . . ?
C21C C22C C23C C24C -0.2(9) . . . . ?
C22C C23C C24C C25C -1.1(9) . . . . ?
C21C N2C C25C C24C -0.5(7) . . . . ?
Hg2 N2C C25C C24C -154.5(4) . . . . ?
C21C N2C C25C C26C -176.4(4) . . . . ?
Hg2 N2C C25C C26C 29.6(5) . . . . ?
C23C C24C C25C N2C 1.5(8) . . . . ?
C23C C24C C25C C26C 177.4(5) . . . . ?
N2C C25C C26C S1C -38.8(6) . . . . ?
C24C C25C C26C S1C 145.3(4) . . . . ?
C16C S1C C26C C25C -77.3(4) . . . . ?
Hg2 S1C C26C C25C 24.8(4) . . . . ?
C15D N1D C11D C12D 0.3(7) . . . . ?
Hg2 N1D C11D C12D 171.5(4) . . . . ?
N1D C11D C12D C13D -0.7(8) . . . . ?
C11D C12D C13D C14D -0.7(8) . . . . ?
C12D C13D C14D C15D 2.4(8) . . . . ?
C11D N1D C15D C14D 1.5(6) . . . . ?
Hg2 N1D C15D C14D -169.7(3) . . . . ?
C11D N1D C15D C16D -175.7(4) . . . . ?
Hg2 N1D C15D C16D 13.1(5) . . . . ?
C13D C14D C15D N1D -2.9(7) . . . . ?
C13D C14D C15D C16D 174.4(4) . . . . ?
N1D C15D C16D S1D -33.6(5) . . . . ?
C14D C15D C16D S1D 149.1(4) . . . . ?
C26D S1D C16D C15D -68.5(4) . . . . ?
Hg2 S1D C16D C15D 32.5(3) . . . . ?
C25D N2D C21D C22D -0.2(7) . . . . ?
Hg2 N2D C21D C22D -146.3(4) . . . . ?
N2D C21D C22D C23D 2.6(7) . . . . ?
C21D C22D C23D C24D -2.3(7) . . . . ?
C22D C23D C24D C25D -0.1(7) . . . . ?
C21D N2D C25D C24D -2.4(6) . . . . ?
Hg2 N2D C25D C24D 144.0(4) . . . . ?
C21D N2D C25D C26D 174.6(4) . . . . ?
Hg2 N2D C25D C26D -39.0(5) . . . . ?
C23D C24D C25D N2D 2.5(7) . . . . ?
C23D C24D C25D C26D -174.4(4) . . . . ?
N2D C25D C26D S1D 46.8(5) . . . . ?
C24D C25D C26D S1D -136.2(4) . . . . ?
C16D S1D C26D C25D 73.9(4) . . . . ?
Hg2 S1D C26D C25D -27.0(4) . . . . ?
