 
data_15 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
'[Tb(HIA)2(H2O)2Hg2Cl5(IA)]nn(HgCl2).2nH2O.nCl'                           
;                                                                         
_chemical_name_common   '[Tb(HIA)2(H2O)2Hg2Cl5(IA)]nn(HgCl2).2nH2O.nCl'   
_chemical_melting_point      'not measured'                               
_chemical_formula_moiety '[Tb(HIA)2(H2O)2Hg2Cl5(IA)]nn(HgCl2).2nH2O.nCl'  
_chemical_formula_sum 
 'C18 H11 Cl8 Hg3 N3 O10 Tb' 
_chemical_formula_weight          1473.59 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Tb'  'Tb'  -0.1723   4.1537 
 '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           monoclinic       
_symmetry_space_group_name_H-M   'C2/c'           
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    34.3894(11) 
_cell_length_b                    9.5349(2) 
_cell_length_c                    24.6284(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  115.184(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      7308.0(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     10845     
_cell_measurement_theta_min       3.7290    
_cell_measurement_theta_max       29.3580   
 
_exptl_crystal_description        block                 
_exptl_crystal_colour             colorless             
_exptl_crystal_size_max           0.25                  
_exptl_crystal_size_mid           0.05                  
_exptl_crystal_size_min           0.03                  
_exptl_crystal_density_meas       'not measured'        
_exptl_crystal_density_diffrn     2.679 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              5288 
_exptl_absorpt_coefficient_mu     15.109 
_exptl_absorpt_correction_type    multi-scan                        
_exptl_absorpt_correction_T_min   0.420                             
_exptl_absorpt_correction_T_max   0.739                             
_exptl_absorpt_process_details                                      
;                                                                   
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)           
Empirical absorption correction using spherical harmonics,          
 implemented in SCALE3 ABSPACK scaling algorithm.                   
;                                                                   
                                                                    
_diffrn_ambient_temperature       293(2)                            
_diffrn_radiation_wavelength      0.71073                           
_diffrn_radiation_type            'Mo K\a'                          
_diffrn_radiation_source          'micro-focus sealed X-ray tube'   
_diffrn_radiation_monochromator   mirror                            
_diffrn_measurement_device_type   'SuperNova (Mo) X-ray Source'     
_diffrn_measurement_method        'ω scans'                        
_diffrn_detector_area_resol_mean  16.1787                           
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16708 
_diffrn_reflns_av_R_equivalents   0.0280 
_diffrn_reflns_av_sigmaI/netI     0.0272 
_diffrn_reflns_limit_h_min        -40 
_diffrn_reflns_limit_h_max        38 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -29 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          3.78 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              5452 
_reflns_number_gt                 4801 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'    
_computing_cell_refinement        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'    
_computing_data_reduction         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'    
_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)+(0.0308P)²+115.5009P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5452 
_refine_ls_number_parameters      377 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0441 
_refine_ls_R_factor_gt            0.0373 
_refine_ls_wR_factor_ref          0.0825 
_refine_ls_wR_factor_gt           0.0790 
_refine_ls_goodness_of_fit_ref    1.034 
_refine_ls_restrained_S_all       1.042 
_refine_ls_shift/su_max           0.003 
_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 
Tb1 Tb 0.5000 -0.67833(3) 0.7500 0.02144(7) Uani 1 2 d S . . 
Tb2 Tb 0.5000 -0.21127(3) 0.7500 0.02358(7) Uani 1 2 d S . . 
Hg1 Hg 0.357253(15) -0.96516(6) 0.98531(2) 0.05556(15) Uani 0.50 1 d P . . 
Hg2 Hg 0.276107(5) -0.98445(2) 0.829424(9) 0.04113(6) Uani 1 1 d . . . 
Hg3 Hg 0.782900(6) -0.96772(3) 0.840197(10) 0.04783(6) Uani 1 1 d . . . 
Cl1 Cl 0.34911(6) -0.9265(5) 1.07521(9) 0.1340(13) Uani 1 1 d . . . 
Cl2 Cl 0.42964(6) -0.9301(3) 0.98260(15) 0.1286(9) Uani 1 1 d . . . 
Cl3 Cl 0.32055(5) -1.17120(18) 0.92454(7) 0.0591(4) Uani 1 1 d . . . 
Cl4 Cl 0.30755(5) -0.76621(16) 0.91908(6) 0.0523(4) Uani 1 1 d . . . 
Cl5 Cl 0.25058(3) -1.22224(12) 0.75161(5) 0.0333(3) Uani 1 1 d . . . 
Cl6 Cl 0.72059(4) -0.96984(15) 0.85298(7) 0.0516(4) Uani 1 1 d . . . 
Cl7 Cl 0.84767(4) -0.96923(14) 0.83363(7) 0.0466(4) Uani 1 1 d . . . 
O1W O 0.53679(11) -0.7994(4) 0.84774(17) 0.0419(11) Uani 1 1 d . . . 
O2W O 0.55001(12) -0.0935(4) 0.8441(2) 0.0558(13) Uani 1 1 d . . . 
N1 N 0.33424(4) -0.97113(16) 0.81615(7) 0.0233(9) Uani 1 1 d G . . 
O1 O 0.46334(6) -1.0506(2) 0.78069(13) 0.0546(11) Uani 1 1 d G . . 
O2 O 0.45047(7) -0.8283(3) 0.76011(14) 0.0435(9) Uani 1 1 d G . . 
C1 C 0.35267(5) -1.08776(15) 0.80796(10) 0.0293(12) Uani 1 1 d G . . 
H1A H 0.3421 -1.1745 0.8125 0.035 Uiso 1 1 calc R . . 
C2 C 0.38659(5) -1.08292(16) 0.79315(10) 0.0273(11) Uani 1 1 d G . . 
H2A H 0.3975 -1.1646 0.7842 0.033 Uiso 1 1 calc R . . 
C3 C 0.40458(4) -0.95306(18) 0.79175(8) 0.0238(10) Uani 1 1 d G . . 
C4 C 0.38608(5) -0.83175(16) 0.80236(10) 0.0278(11) Uani 1 1 d G . . 
H4A H 0.3966 -0.7437 0.7993 0.033 Uiso 1 1 calc R . . 
C5 C 0.35242(5) -0.84472(16) 0.81729(10) 0.0337(13) Uani 1 1 d G . . 
H5A H 0.3418 -0.7656 0.8284 0.040 Uiso 1 1 calc R . . 
C6 C 0.44239(6) -0.9436(2) 0.77487(11) 0.0231(10) Uani 1 1 d G . . 
N3 N 0.56646(18) -0.4129(11) 0.5278(3) 0.104(3) Uani 1 1 d . . . 
O5 O 0.50225(13) -0.3296(4) 0.66736(17) 0.0524(11) Uani 1 1 d . . . 
O6 O 0.51627(11) -0.5593(4) 0.67708(18) 0.0485(10) Uani 1 1 d . . . 
C13 C 0.5585(2) -0.5436(11) 0.5431(4) 0.089(3) Uani 1 1 d . . . 
H13A H 0.5645 -0.6231 0.5262 0.106 Uiso 1 1 calc R . . 
C14 C 0.54201(15) -0.5546(6) 0.5828(2) 0.0405(14) Uani 1 1 d . . . 
H14A H 0.5373 -0.6427 0.5950 0.049 Uiso 1 1 calc R . . 
C15 C 0.53158(13) -0.4315(5) 0.6066(2) 0.0296(12) Uani 1 1 d . . . 
C16 C 0.53814(19) -0.3070(7) 0.5872(3) 0.0559(18) Uani 1 1 d . . . 
H16A H 0.5299 -0.2261 0.6007 0.067 Uiso 1 1 calc R . . 
C17 C 0.5570(2) -0.2949(8) 0.5474(3) 0.084(2) Uani 1 1 d . . . 
H17A H 0.5626 -0.2079 0.5351 0.101 Uiso 1 1 calc R . . 
C18 C 0.51525(15) -0.4435(6) 0.6544(2) 0.0366(13) Uani 1 1 d . . . 
N2 N 0.71306(10) -0.4740(4) 0.82826(17) 0.0277(10) Uani 1 1 d . . . 
O3 O 0.56649(10) -0.3270(4) 0.78652(19) 0.0466(11) Uani 1 1 d . . . 
O4 O 0.56371(9) -0.5565(4) 0.80357(17) 0.0415(9) Uani 1 1 d . . . 
C7 C 0.69096(13) -0.5910(5) 0.8233(2) 0.0320(12) Uani 1 1 d . . . 
H7A H 0.7038 -0.6775 0.8244 0.038 Uiso 1 1 calc R . . 
C8 C 0.64793(12) -0.5852(4) 0.8165(2) 0.0254(10) Uani 1 1 d . . . 
H8A H 0.6323 -0.6670 0.8132 0.031 Uiso 1 1 calc R . . 
C9 C 0.62979(11) -0.4556(5) 0.81488(17) 0.0224(10) Uani 1 1 d . . . 
C10 C 0.65422(13) -0.3378(5) 0.8218(2) 0.0284(12) Uani 1 1 d . . . 
H10A H 0.6427 -0.2498 0.8220 0.034 Uiso 1 1 calc R . . 
C11 C 0.69648(13) -0.3499(5) 0.8286(2) 0.0323(12) Uani 1 1 d . . . 
H11A H 0.7130 -0.2697 0.8333 0.039 Uiso 1 1 calc R . . 
C12 C 0.58239(13) -0.4474(5) 0.8009(2) 0.0312(12) Uani 1 1 d . . . 
Hg1B Hg 0.368851(17) -0.91861(10) 0.99538(3) 0.0781(2) Uani 0.50 1 d P . . 
O3W O 0.5045(2) 0.0915(11) 0.5825(3) 0.130(3) Uani 1 1 d . . . 
O4W O 0.22207(19) -0.9579(6) 0.9728(3) 0.0879(10) Uani 1 1 d U . . 
Cl8 Cl 0.24210(3) -0.76394(14) 1.00299(6) 0.0372(3) Uani 1 1 d U . . 
 
 
_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 
Tb1 O2 2.3171(17) . ? 
Tb1 O2 2.317(2) 2_656 ? 
Tb1 O4 2.330(3) . ? 
Tb1 O4 2.330(3) 2_656 ? 
Tb1 O6 2.384(4) 2_656 ? 
Tb1 O6 2.384(4) . ? 
Tb1 O1W 2.477(4) 2_656 ? 
Tb1 O1W 2.477(4) . ? 
Tb2 O1 2.306(7) 2_666 ? 
Tb2 O1 2.306(5) 1_565 ? 
Tb2 O3 2.346(3) 2_656 ? 
Tb2 O3 2.346(3) . ? 
Tb2 O5 2.357(4) 2_656 ? 
Tb2 O5 2.357(4) . ? 
Tb2 O2W 2.489(4) . ? 
Tb2 O2W 2.489(4) 2_656 ? 
Hg1 Hg1B 0.5774(9) . ? 
Hg1 Cl1 2.376(2) . ? 
Hg1 Cl3 2.4669(17) . ? 
Hg1 Cl2 2.541(3) . ? 
Hg1 Cl4 2.6093(15) . ? 
Hg2 N2 2.158(4) 3_445 ? 
Hg2 N1 2.1624(14) . ? 
Hg2 Cl3 2.8190(15) . ? 
Hg2 Cl5 2.8553(12) . ? 
Hg2 Cl4 2.8884(15) . ? 
Hg3 Cl6 2.2944(15) . ? 
Hg3 Cl7 2.3011(14) . ? 
Cl1 Hg1B 2.338(2) . ? 
Cl2 Hg1B 2.245(3) . ? 
Cl4 Hg1B 2.5914(15) . ? 
N1 C1 1.3371 . ? 
N1 C5 1.3526 . ? 
O1 C6 1.2221 . ? 
O1 Tb2 2.3061(18) 1_545 ? 
O2 C6 1.2260 . ? 
C1 C2 1.3632 . ? 
C1 H1A 0.9300 . ? 
C2 C3 1.3910 . ? 
C2 H2A 0.9300 . ? 
C3 C4 1.3973 . ? 
C3 C6 1.5272 . ? 
C4 C5 1.3611 . ? 
C4 H4A 0.9300 . ? 
C5 H5A 0.9300 . ? 
N3 C17 1.318(13) . ? 
N3 C13 1.363(14) . ? 
O5 C18 1.265(7) . ? 
O6 C18 1.231(7) . ? 
C13 C14 1.324(11) . ? 
C13 H13A 0.9300 . ? 
C14 C15 1.425(8) . ? 
C14 H14A 0.9300 . ? 
C15 C16 1.334(8) . ? 
C15 C18 1.509(8) . ? 
C16 C17 1.392(11) . ? 
C16 H16A 0.9300 . ? 
C17 H17A 0.9300 . ? 
N2 C11 1.315(6) . ? 
N2 C7 1.326(6) . ? 
N2 Hg2 2.158(4) 3 ? 
O3 C12 1.256(6) . ? 
O4 C12 1.239(6) . ? 
C7 C8 1.417(6) . ? 
C7 H7A 0.9300 . ? 
C8 C9 1.377(6) . ? 
C8 H8A 0.9300 . ? 
C9 C10 1.369(6) . ? 
C9 C12 1.518(6) . ? 
C10 C11 1.395(6) . ? 
C10 H10A 0.9300 . ? 
C11 H11A 0.9300 . ? 
O4W Cl8 2.003(6) . ? 
Cl8 Cl8 0.675(3) 7_537 ? 
 
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 
O2 Tb1 O2 103.78(15) . 2_656 ? 
O2 Tb1 O4 143.50(13) . . ? 
O2 Tb1 O4 79.12(13) 2_656 . ? 
O2 Tb1 O4 79.12(11) . 2_656 ? 
O2 Tb1 O4 143.50(15) 2_656 2_656 ? 
O4 Tb1 O4 120.22(17) . 2_656 ? 
O2 Tb1 O6 78.10(12) . 2_656 ? 
O2 Tb1 O6 142.54(14) 2_656 2_656 ? 
O4 Tb1 O6 78.57(13) . 2_656 ? 
O4 Tb1 O6 73.95(13) 2_656 2_656 ? 
O2 Tb1 O6 142.54(11) . . ? 
O2 Tb1 O6 78.10(14) 2_656 . ? 
O4 Tb1 O6 73.95(13) . . ? 
O4 Tb1 O6 78.57(13) 2_656 . ? 
O6 Tb1 O6 123.1(2) 2_656 . ? 
O2 Tb1 O1W 73.86(13) . 2_656 ? 
O2 Tb1 O1W 72.71(14) 2_656 2_656 ? 
O4 Tb1 O1W 138.66(14) . 2_656 ? 
O4 Tb1 O1W 73.36(13) 2_656 2_656 ? 
O6 Tb1 O1W 140.12(12) 2_656 2_656 ? 
O6 Tb1 O1W 71.11(13) . 2_656 ? 
O2 Tb1 O1W 72.71(11) . . ? 
O2 Tb1 O1W 73.86(15) 2_656 . ? 
O4 Tb1 O1W 73.36(12) . . ? 
O4 Tb1 O1W 138.66(14) 2_656 . ? 
O6 Tb1 O1W 71.11(13) 2_656 . ? 
O6 Tb1 O1W 140.12(12) . . ? 
O1W Tb1 O1W 124.45(16) 2_656 . ? 
O1 Tb2 O1 96.76(12) 2_666 1_565 ? 
O1 Tb2 O3 140.0(3) 2_666 2_656 ? 
O1 Tb2 O3 81.86(18) 1_565 2_656 ? 
O1 Tb2 O3 81.9(2) 2_666 . ? 
O1 Tb2 O3 140.0(3) 1_565 . ? 
O3 Tb2 O3 123.91(17) 2_656 . ? 
O1 Tb2 O5 145.5(3) 2_666 2_656 ? 
O1 Tb2 O5 79.1(2) 1_565 2_656 ? 
O3 Tb2 O5 73.81(14) 2_656 2_656 ? 
O3 Tb2 O5 80.13(15) . 2_656 ? 
O1 Tb2 O5 79.1(2) 2_666 . ? 
O1 Tb2 O5 145.5(3) 1_565 . ? 
O3 Tb2 O5 80.13(15) 2_656 . ? 
O3 Tb2 O5 73.81(14) . . ? 
O5 Tb2 O5 122.8(2) 2_656 . ? 
O1 Tb2 O2W 75.4(3) 2_666 . ? 
O1 Tb2 O2W 69.7(3) 1_565 . ? 
O3 Tb2 O2W 138.04(16) 2_656 . ? 
O3 Tb2 O2W 71.37(13) . . ? 
O5 Tb2 O2W 71.08(15) 2_656 . ? 
O5 Tb2 O2W 139.12(15) . . ? 
O1 Tb2 O2W 69.7(3) 2_666 2_656 ? 
O1 Tb2 O2W 75.4(3) 1_565 2_656 ? 
O3 Tb2 O2W 71.37(13) 2_656 2_656 ? 
O3 Tb2 O2W 138.04(16) . 2_656 ? 
O5 Tb2 O2W 139.12(15) 2_656 2_656 ? 
O5 Tb2 O2W 71.08(15) . 2_656 ? 
O2W Tb2 O2W 126.38(19) . 2_656 ? 
Hg1B Hg1 Cl1 79.30(13) . . ? 
Hg1B Hg1 Cl3 162.61(12) . . ? 
Cl1 Hg1 Cl3 117.15(10) . . ? 
Hg1B Hg1 Cl2 53.46(12) . . ? 
Cl1 Hg1 Cl2 120.63(9) . . ? 
Cl3 Hg1 Cl2 110.05(9) . . ? 
Hg1B Hg1 Cl4 81.87(10) . . ? 
Cl1 Hg1 Cl4 99.45(10) . . ? 
Cl3 Hg1 Cl4 99.77(5) . . ? 
Cl2 Hg1 Cl4 106.04(8) . . ? 
N2 Hg2 N1 169.54(11) 3_445 . ? 
N2 Hg2 Cl3 103.09(11) 3_445 . ? 
N1 Hg2 Cl3 87.34(6) . . ? 
N2 Hg2 Cl5 90.43(10) 3_445 . ? 
N1 Hg2 Cl5 89.15(5) . . ? 
Cl3 Hg2 Cl5 87.67(4) . . ? 
N2 Hg2 Cl4 91.38(11) 3_445 . ? 
N1 Hg2 Cl4 90.22(5) . . ? 
Cl3 Hg2 Cl4 85.73(4) . . ? 
Cl5 Hg2 Cl4 173.39(4) . . ? 
Cl6 Hg3 Cl7 176.41(5) . . ? 
Hg1B Cl1 Hg1 14.04(3) . . ? 
Hg1B Cl2 Hg1 11.92(3) . . ? 
Hg1 Cl3 Hg2 87.57(5) . . ? 
Hg1B Cl4 Hg1 12.74(2) . . ? 
Hg1B Cl4 Hg2 94.29(5) . . ? 
Hg1 Cl4 Hg2 83.50(4) . . ? 
C1 N1 C5 120.0 . . ? 
C1 N1 Hg2 120.14(6) . . ? 
C5 N1 Hg2 119.88(6) . . ? 
C6 O1 Tb2 153.31(12) . 1_545 ? 
C6 O2 Tb1 148.73(8) . . ? 
N1 C1 C2 121.8 . . ? 
N1 C1 H1A 119.1 . . ? 
C2 C1 H1A 119.1 . . ? 
C1 C2 C3 118.5 . . ? 
C1 C2 H2A 120.8 . . ? 
C3 C2 H2A 120.8 . . ? 
C2 C3 C4 119.3 . . ? 
C2 C3 C6 119.9 . . ? 
C4 C3 C6 120.7 . . ? 
C5 C4 C3 118.8 . . ? 
C5 C4 H4A 120.6 . . ? 
C3 C4 H4A 120.6 . . ? 
N1 C5 C4 120.9 . . ? 
N1 C5 H5A 119.5 . . ? 
C4 C5 H5A 119.5 . . ? 
O1 C6 O2 125.9 . . ? 
O1 C6 C3 116.5 . . ? 
O2 C6 C3 117.4 . . ? 
C17 N3 C13 124.6(7) . . ? 
C18 O5 Tb2 140.6(3) . . ? 
C18 O6 Tb1 142.9(4) . . ? 
C14 C13 N3 118.5(8) . . ? 
C14 C13 H13A 120.8 . . ? 
N3 C13 H13A 120.8 . . ? 
C13 C14 C15 120.0(7) . . ? 
C13 C14 H14A 120.0 . . ? 
C15 C14 H14A 120.0 . . ? 
C16 C15 C14 118.4(6) . . ? 
C16 C15 C18 121.5(5) . . ? 
C14 C15 C18 120.1(5) . . ? 
C15 C16 C17 121.8(7) . . ? 
C15 C16 H16A 119.1 . . ? 
C17 C16 H16A 119.1 . . ? 
N3 C17 C16 116.6(7) . . ? 
N3 C17 H17A 121.7 . . ? 
C16 C17 H17A 121.7 . . ? 
O6 C18 O5 126.9(6) . . ? 
O6 C18 C15 118.2(5) . . ? 
O5 C18 C15 114.8(5) . . ? 
C11 N2 C7 121.6(4) . . ? 
C11 N2 Hg2 118.5(3) . 3 ? 
C7 N2 Hg2 119.7(3) . 3 ? 
C12 O3 Tb2 140.7(3) . . ? 
C12 O4 Tb1 140.5(3) . . ? 
N2 C7 C8 120.5(4) . . ? 
N2 C7 H7A 119.8 . . ? 
C8 C7 H7A 119.8 . . ? 
C9 C8 C7 118.4(4) . . ? 
C9 C8 H8A 120.8 . . ? 
C7 C8 H8A 120.8 . . ? 
C10 C9 C8 119.1(4) . . ? 
C10 C9 C12 121.9(4) . . ? 
C8 C9 C12 118.8(4) . . ? 
C9 C10 C11 120.0(4) . . ? 
C9 C10 H10A 120.0 . . ? 
C11 C10 H10A 120.0 . . ? 
N2 C11 C10 120.4(4) . . ? 
N2 C11 H11A 119.8 . . ? 
C10 C11 H11A 119.8 . . ? 
O4 C12 O3 127.5(4) . . ? 
O4 C12 C9 118.4(4) . . ? 
O3 C12 C9 114.1(4) . . ? 
Hg1 Hg1B Cl2 114.62(14) . . ? 
Hg1 Hg1B Cl1 86.65(13) . . ? 
Cl2 Hg1B Cl1 137.48(10) . . ? 
Hg1 Hg1B Cl4 85.39(9) . . ? 
Cl2 Hg1B Cl4 116.38(9) . . ? 
Cl1 Hg1B Cl4 100.96(9) . . ? 
Cl8 Cl8 O4W 117.6(3) 7_537 . ? 
 
_diffrn_measured_fraction_theta_max    0.843 
_diffrn_reflns_theta_full              25.02 
_diffrn_measured_fraction_theta_full   0.843 
_refine_diff_density_max    1.669 
_refine_diff_density_min   -0.975 
_refine_diff_density_rms    0.147 
