# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1845
 
data_complex3
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 'Hg(OAc)(imypyimy)(PF6)'
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C15 H17 F12 Hg N5 O2 P2' 
_chemical_formula_weight          789.87 
 
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'Hg'  'Hg'  -2.3894   9.2266 
 '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' 
 
_symmetry_cell_setting           'Monoclinic'
_symmetry_space_group_name_H-M   'P2(1)/n  '
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    13.786(2) 
_cell_length_b                    11.755(2) 
_cell_length_c                    16.049(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.433(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2467.4(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     294(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.4 
_exptl_crystal_size_min           0.4 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.126 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1504 
_exptl_absorpt_coefficient_mu     6.482 
_exptl_absorpt_correction_type   'empirical'
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       294(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14074 
_diffrn_reflns_av_R_equivalents   0.0378 
_diffrn_reflns_av_sigmaI/netI     0.0374 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.70 
_diffrn_reflns_theta_max          28.03 
_reflns_number_total              5387 
_reflns_number_gt                 4131 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SHELXTL'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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          5387 
_refine_ls_number_parameters      334 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0524 
_refine_ls_R_factor_gt            0.0374 
_refine_ls_wR_factor_ref          0.1078 
_refine_ls_wR_factor_gt           0.1029 
_refine_ls_goodness_of_fit_ref    1.102 
_refine_ls_restrained_S_all       1.102 
_refine_ls_shift/su_max           0.002 
_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 0.721414(16) -0.820715(19) 0.935017(15) 0.04767(10) Uani 1 1 d . . . 
P1 P 0.80501(15) 0.41602(16) 0.77276(11) 0.0568(4) Uani 1 1 d . . . 
P2 P 0.74837(14) -0.08758(15) 1.11486(12) 0.0552(4) Uani 1 1 d . . . 
F1 F 0.8494(6) 0.4339(5) 0.8750(3) 0.126(2) Uani 1 1 d . . . 
F2 F 0.9136(5) 0.3953(14) 0.7708(7) 0.241(7) Uani 1 1 d . . . 
F3 F 0.6958(6) 0.4317(9) 0.7741(7) 0.180(4) Uani 1 1 d . . . 
F4 F 0.8090(8) 0.5466(5) 0.7644(4) 0.155(3) Uani 1 1 d . . . 
F5 F 0.7900(8) 0.2850(5) 0.7806(4) 0.147(3) Uani 1 1 d . . . 
F6 F 0.7682(5) 0.4035(6) 0.6701(3) 0.119(2) Uani 1 1 d . . . 
F7 F 0.7052(6) -0.1446(8) 1.1811(5) 0.143(3) Uani 1 1 d . . . 
F8 F 0.8551(4) -0.1378(7) 1.1671(5) 0.126(2) Uani 1 1 d . . . 
F9 F 0.7273(10) -0.1924(6) 1.0583(6) 0.180(4) Uani 1 1 d . . . 
F10 F 0.7779(7) 0.0202(7) 1.1735(6) 0.165(3) Uani 1 1 d . . . 
F11 F 0.6426(4) -0.0355(6) 1.0596(5) 0.131(2) Uani 1 1 d . . . 
F12 F 0.7986(5) -0.0287(7) 1.0520(5) 0.139(3) Uani 1 1 d . . . 
O1 O 0.5634(5) -0.8452(6) 0.8912(6) 0.109(2) Uani 1 1 d . . . 
O2 O 0.5086(4) -0.6586(4) 0.9138(3) 0.0654(13) Uani 1 1 d . . . 
N1 N 0.9556(4) -0.8302(4) 0.9642(3) 0.0490(12) Uani 1 1 d . . . 
N2 N 0.9168(4) -0.6998(4) 1.0425(3) 0.0466(12) Uani 1 1 d . . . 
N3 N 0.7715(4) -0.6665(4) 1.0812(3) 0.0429(11) Uani 1 1 d . . . 
N4 N 0.6211(4) -0.6486(4) 1.1157(3) 0.0458(11) Uani 1 1 d . . . 
N5 N 0.4673(5) -0.6707(5) 1.1180(4) 0.0555(13) Uani 1 1 d . . . 
C1 C 0.8778(4) -0.7849(5) 0.9842(4) 0.0406(12) Uani 1 1 d . . . 
C2 C 1.0451(5) -0.7767(6) 1.0090(5) 0.0599(17) Uani 1 1 d . . . 
H2A H 1.1098 -0.7938 1.0060 0.072 Uiso 1 1 calc R . . 
C3 C 1.0220(5) -0.6951(6) 1.0579(5) 0.0559(16) Uani 1 1 d . . . 
H3A H 1.0677 -0.6448 1.0951 0.067 Uiso 1 1 calc R . . 
C4 C 0.9473(5) -0.9209(6) 0.8985(5) 0.0650(18) Uani 1 1 d . . . 
H4A H 0.8776 -0.9459 0.8758 0.097 Uiso 1 1 calc R . . 
H4B H 0.9900 -0.9839 0.9258 0.097 Uiso 1 1 calc R . . 
H4C H 0.9690 -0.8920 0.8514 0.097 Uiso 1 1 calc R . . 
C5 C 0.8589(5) -0.6240(5) 1.0747(4) 0.0441(13) Uani 1 1 d . . . 
C6 C 0.8898(5) -0.5132(6) 1.0959(4) 0.0565(16) Uani 1 1 d . . . 
H6A H 0.9512 -0.4862 1.0910 0.068 Uiso 1 1 calc R . . 
C7 C 0.8263(6) -0.4443(6) 1.1248(5) 0.0654(18) Uani 1 1 d . . . 
H7A H 0.8443 -0.3688 1.1390 0.078 Uiso 1 1 calc R . . 
C8 C 0.7370(6) -0.4855(6) 1.1327(5) 0.0592(17) Uani 1 1 d . . . 
H8A H 0.6942 -0.4399 1.1531 0.071 Uiso 1 1 calc R . . 
C9 C 0.7126(5) -0.5980(5) 1.1092(4) 0.0440(13) Uani 1 1 d . . . 
C10 C 0.5354(5) -0.5968(5) 1.1116(4) 0.0468(13) Uani 1 1 d . . . 
H10A H 0.5246 -0.5188 1.1051 0.056 Uiso 1 1 calc R . . 
C11 C 0.6072(6) -0.7633(6) 1.1251(5) 0.0595(17) Uani 1 1 d . . . 
H11A H 0.6549 -0.8208 1.1295 0.071 Uiso 1 1 calc R . . 
C12 C 0.5101(6) -0.7758(7) 1.1267(5) 0.0654(18) Uani 1 1 d . . . 
H12A H 0.4785 -0.8438 1.1327 0.079 Uiso 1 1 calc R . . 
C13 C 0.3621(6) -0.6454(8) 1.1130(6) 0.075(2) Uani 1 1 d . . . 
H13A H 0.3508 -0.5648 1.1066 0.112 Uiso 1 1 calc R . . 
H13B H 0.3502 -0.6707 1.1658 0.112 Uiso 1 1 calc R . . 
H13C H 0.3162 -0.6839 1.0633 0.112 Uiso 1 1 calc R . . 
C14 C 0.5170(5) -0.7303(6) 0.8618(4) 0.0533(15) Uani 1 1 d . . . 
C15 C 0.4823(7) -0.7045(9) 0.7646(5) 0.084(3) Uani 1 1 d . . . 
H15A H 0.4538 -0.6292 0.7548 0.126 Uiso 1 1 calc R . . 
H15B H 0.4313 -0.7587 0.7342 0.126 Uiso 1 1 calc R . . 
H15C H 0.5396 -0.7090 0.7430 0.126 Uiso 1 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Hg1 0.04036(14) 0.04397(14) 0.05653(16) -0.00250(10) 0.01229(10) 0.00217(10) 
P1 0.0647(11) 0.0525(10) 0.0505(10) 0.0010(7) 0.0142(8) 0.0059(8) 
P2 0.0616(10) 0.0474(9) 0.0595(10) -0.0027(7) 0.0232(8) 0.0066(8) 
F1 0.227(8) 0.087(4) 0.046(3) 0.006(2) 0.018(3) -0.008(4) 
F2 0.070(4) 0.446(18) 0.199(9) -0.153(11) 0.032(5) 0.012(7) 
F3 0.101(5) 0.212(10) 0.252(10) -0.084(8) 0.092(6) -0.018(6) 
F4 0.288(11) 0.065(4) 0.096(4) 0.007(3) 0.038(5) -0.017(5) 
F5 0.275(11) 0.064(4) 0.099(4) 0.008(3) 0.054(5) -0.007(5) 
F6 0.167(6) 0.117(5) 0.056(3) -0.003(3) 0.014(3) 0.020(4) 
F7 0.116(5) 0.216(8) 0.111(5) 0.027(5) 0.059(4) -0.048(5) 
F8 0.079(4) 0.145(6) 0.146(6) 0.071(5) 0.024(4) 0.017(4) 
F9 0.283(11) 0.096(5) 0.137(7) -0.050(4) 0.029(7) 0.019(6) 
F10 0.170(7) 0.122(6) 0.201(8) -0.078(6) 0.054(6) -0.030(5) 
F11 0.071(3) 0.131(6) 0.177(7) 0.037(5) 0.021(4) 0.019(3) 
F12 0.116(5) 0.175(7) 0.141(6) 0.093(5) 0.062(4) 0.032(4) 
O1 0.070(4) 0.083(5) 0.167(7) -0.021(4) 0.027(4) 0.001(3) 
O2 0.077(3) 0.058(3) 0.059(3) -0.010(2) 0.017(2) 0.018(2) 
N1 0.042(3) 0.052(3) 0.049(3) -0.002(2) 0.010(2) 0.002(2) 
N2 0.046(3) 0.049(3) 0.043(3) 0.004(2) 0.011(2) -0.003(2) 
N3 0.049(3) 0.038(3) 0.041(3) 0.0001(19) 0.014(2) 0.002(2) 
N4 0.056(3) 0.042(3) 0.042(3) -0.003(2) 0.019(2) 0.001(2) 
N5 0.066(3) 0.057(3) 0.052(3) -0.005(2) 0.030(3) 0.005(3) 
C1 0.036(3) 0.041(3) 0.042(3) 0.003(2) 0.008(2) -0.001(2) 
C2 0.044(3) 0.061(4) 0.074(5) 0.001(3) 0.018(3) -0.002(3) 
C3 0.036(3) 0.066(4) 0.060(4) -0.004(3) 0.007(3) -0.004(3) 
C4 0.059(4) 0.064(4) 0.070(5) -0.016(3) 0.018(3) 0.007(3) 
C5 0.048(3) 0.046(3) 0.036(3) 0.004(2) 0.009(2) 0.001(3) 
C6 0.055(4) 0.054(4) 0.061(4) 0.003(3) 0.018(3) -0.008(3) 
C7 0.079(5) 0.043(4) 0.074(5) -0.010(3) 0.023(4) -0.006(3) 
C8 0.074(4) 0.045(4) 0.063(4) -0.007(3) 0.027(3) 0.003(3) 
C9 0.057(3) 0.043(3) 0.033(3) 0.002(2) 0.016(2) 0.000(3) 
C10 0.063(4) 0.041(3) 0.039(3) -0.005(2) 0.021(3) 0.003(3) 
C11 0.073(4) 0.041(3) 0.076(5) 0.010(3) 0.038(4) 0.008(3) 
C12 0.075(5) 0.055(4) 0.079(5) 0.004(3) 0.041(4) -0.005(4) 
C13 0.063(4) 0.086(6) 0.086(6) -0.003(4) 0.039(4) 0.003(4) 
C14 0.039(3) 0.057(4) 0.059(4) -0.008(3) 0.008(3) 0.001(3) 
C15 0.060(5) 0.122(8) 0.060(5) -0.014(4) 0.003(4) 0.008(5) 
 
_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 O1 2.087(7) . ? 
Hg1 C1 2.091(5) . ? 
P1 F3 1.524(7) . ? 
P1 F2 1.526(7) . ? 
P1 F4 1.543(6) . ? 
P1 F5 1.564(6) . ? 
P1 F6 1.569(5) . ? 
P1 F1 1.574(5) . ? 
P2 F9 1.503(6) . ? 
P2 F7 1.528(6) . ? 
P2 F10 1.554(7) . ? 
P2 F12 1.555(6) . ? 
P2 F8 1.561(6) . ? 
P2 F11 1.572(6) . ? 
O1 C14 1.505(10) . ? 
O2 C14 1.217(8) . ? 
N1 C1 1.325(8) . ? 
N1 C2 1.368(8) . ? 
N1 C4 1.478(8) . ? 
N2 C1 1.359(8) . ? 
N2 C3 1.394(8) . ? 
N2 C5 1.400(8) . ? 
N3 C9 1.320(8) . ? 
N3 C5 1.338(8) . ? 
N4 C10 1.312(8) . ? 
N4 C11 1.377(8) . ? 
N4 C9 1.428(8) . ? 
N5 C10 1.306(8) . ? 
N5 C12 1.357(9) . ? 
N5 C13 1.458(9) . ? 
C2 C3 1.340(10) . ? 
C5 C6 1.379(9) . ? 
C6 C7 1.377(10) . ? 
C7 C8 1.366(10) . ? 
C8 C9 1.386(9) . ? 
C11 C12 1.355(10) . ? 
C14 C15 1.512(11) . ? 
 
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 
O1 Hg1 C1 175.5(2) . . ? 
F3 P1 F2 177.7(7) . . ? 
F3 P1 F4 86.8(6) . . ? 
F2 P1 F4 95.5(8) . . ? 
F3 P1 F5 87.8(6) . . ? 
F2 P1 F5 90.0(7) . . ? 
F4 P1 F5 174.5(6) . . ? 
F3 P1 F6 91.9(5) . . ? 
F2 P1 F6 87.5(5) . . ? 
F4 P1 F6 90.6(4) . . ? 
F5 P1 F6 89.1(4) . . ? 
F3 P1 F1 91.7(5) . . ? 
F2 P1 F1 89.0(5) . . ? 
F4 P1 F1 86.9(3) . . ? 
F5 P1 F1 93.7(3) . . ? 
F6 P1 F1 175.5(4) . . ? 
F9 P2 F7 91.0(6) . . ? 
F9 P2 F10 176.1(6) . . ? 
F7 P2 F10 91.2(5) . . ? 
F9 P2 F12 90.8(6) . . ? 
F7 P2 F12 176.5(4) . . ? 
F10 P2 F12 86.9(5) . . ? 
F9 P2 F8 89.1(5) . . ? 
F7 P2 F8 88.2(4) . . ? 
F10 P2 F8 87.8(5) . . ? 
F12 P2 F8 88.8(3) . . ? 
F9 P2 F11 90.7(5) . . ? 
F7 P2 F11 93.9(4) . . ? 
F10 P2 F11 92.4(5) . . ? 
F12 P2 F11 89.1(4) . . ? 
F8 P2 F11 177.9(4) . . ? 
C14 O1 Hg1 106.0(5) . . ? 
C1 N1 C2 110.6(5) . . ? 
C1 N1 C4 125.2(5) . . ? 
C2 N1 C4 124.0(6) . . ? 
C1 N2 C3 108.3(5) . . ? 
C1 N2 C5 125.1(5) . . ? 
C3 N2 C5 126.4(5) . . ? 
C9 N3 C5 117.7(5) . . ? 
C10 N4 C11 107.8(5) . . ? 
C10 N4 C9 127.2(5) . . ? 
C11 N4 C9 124.9(5) . . ? 
C10 N5 C12 108.3(6) . . ? 
C10 N5 C13 125.9(6) . . ? 
C12 N5 C13 125.7(6) . . ? 
N1 C1 N2 106.8(5) . . ? 
N1 C1 Hg1 130.1(4) . . ? 
N2 C1 Hg1 123.0(4) . . ? 
C3 C2 N1 107.2(6) . . ? 
C2 C3 N2 107.1(6) . . ? 
N3 C5 C6 123.3(6) . . ? 
N3 C5 N2 115.1(5) . . ? 
C6 C5 N2 121.6(6) . . ? 
C7 C6 C5 117.3(6) . . ? 
C8 C7 C6 120.7(6) . . ? 
C7 C8 C9 117.5(6) . . ? 
N3 C9 C8 123.5(6) . . ? 
N3 C9 N4 115.1(5) . . ? 
C8 C9 N4 121.4(6) . . ? 
N5 C10 N4 110.2(6) . . ? 
C12 C11 N4 106.3(6) . . ? 
C11 C12 N5 107.4(6) . . ? 
O2 C14 O1 122.0(7) . . ? 
O2 C14 C15 120.1(7) . . ? 
O1 C14 C15 117.9(6) . . ? 
 
_diffrn_measured_fraction_theta_max    0.902 
_diffrn_reflns_theta_full              28.03 
_diffrn_measured_fraction_theta_full   0.902 
_refine_diff_density_max    1.036 
_refine_diff_density_min   -0.764 
_refine_diff_density_rms    0.120 


 
data_complex4 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 'Hg2(imypyimy)2(PF6)4' 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C26 H26 F24 Hg2 N10 P4' 
_chemical_formula_weight          1459.63 
 
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' 
 'F'  'F'   0.0171   0.0103 
 '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' 
 'Hg'  'Hg'  -2.3894   9.2266 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Orthorhombic' 
_symmetry_space_group_name_H-M    'Fddd '
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+3/4, -y+3/4, z' 
 '-x+3/4, y, -z+3/4' 
 'x, -y+3/4, -z+3/4' 
 'x, y+1/2, z+1/2' 
 '-x+3/4, -y+5/4, z+1/2' 
 '-x+3/4, y+1/2, -z+5/4' 
 'x, -y+5/4, -z+5/4' 
 'x+1/2, y, z+1/2' 
 '-x+5/4, -y+3/4, z+1/2' 
 '-x+5/4, y, -z+5/4' 
 'x+1/2, -y+3/4, -z+5/4' 
 'x+1/2, y+1/2, z' 
 '-x+5/4, -y+5/4, z' 
 '-x+5/4, y+1/2, -z+3/4' 
 'x+1/2, -y+5/4, -z+3/4' 
 '-x, -y, -z' 
 'x-3/4, y-3/4, -z' 
 'x-3/4, -y, z-3/4' 
 '-x, y-3/4, z-3/4' 
 '-x, -y+1/2, -z+1/2' 
 'x-3/4, y-1/4, -z+1/2' 
 'x-3/4, -y+1/2, z-1/4' 
 '-x, y-1/4, z-1/4' 
 '-x+1/2, -y, -z+1/2' 
 'x-1/4, y-3/4, -z+1/2' 
 'x-1/4, -y, z-1/4' 
 '-x+1/2, y-3/4, z-1/4' 
 '-x+1/2, -y+1/2, -z' 
 'x-1/4, y-1/4, -z' 
 'x-1/4, -y+1/2, z-3/4' 
 '-x+1/2, y-1/4, z-3/4' 
 
_cell_length_a                    23.7267(16) 
_cell_length_b                    23.8877(17) 
_cell_length_c                    30.600(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      17343(2) 
_cell_formula_units_Z             16 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.9 
_exptl_crystal_size_mid           0.6 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.236 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              11008 
_exptl_absorpt_coefficient_mu     7.361 
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.1833
_exptl_absorpt_correction_T_max   0.9675
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'sealed tube' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             24313 
_diffrn_reflns_av_R_equivalents   0.1193 
_diffrn_reflns_av_sigmaI/netI     0.0624 
_diffrn_reflns_limit_h_min        -31 
_diffrn_reflns_limit_h_max        26 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        31 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        40 
_diffrn_reflns_theta_min          1.38 
_diffrn_reflns_theta_max          28.04 
_reflns_number_total              4920 
_reflns_number_gt                 3830 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement   'Bruker SHELXTL' 
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0001P)^2^+10000.0000P] where P=(Fo^2^+2Fc^2^)/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          4920 
_refine_ls_number_parameters      293 
_refine_ls_number_restraints      5 
_refine_ls_R_factor_all           0.1440 
_refine_ls_R_factor_gt            0.1239 
_refine_ls_wR_factor_ref          0.2918 
_refine_ls_wR_factor_gt           0.2813 
_refine_ls_goodness_of_fit_ref    1.004 
_refine_ls_restrained_S_all       1.004 
_refine_ls_shift/su_max           0.603 
_refine_ls_shift/su_mean          0.022 
 
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 -0.1250 0.45474(5) 0.8750 0.0349(3) Uani 1 2 d S . . 
Hg2 Hg 0.45610(7) 0.3750 0.8750 0.0510(4) Uani 1 2 d S . . 
P1 P 0.3865(5) 0.6941(4) 0.7692(4) 0.082(3) Uani 1 1 d . . . 
F1 F 0.451(2) 0.674(2) 0.7729(17) 0.116(17) Uiso 0.60 1 d P A 1 
F2 F 0.387(2) 0.702(2) 0.7178(17) 0.119(17) Uiso 0.60 1 d P A 1 
F3 F 0.406(3) 0.755(3) 0.771(2) 0.13(3) Uiso 0.50 1 d P A 1 
F4 F 0.3756(19) 0.6273(18) 0.7672(14) 0.069(10) Uiso 0.50 1 d P A 1 
F5 F 0.327(2) 0.712(2) 0.7753(18) 0.093(13) Uiso 0.50 1 d P A 1 
F6 F 0.383(2) 0.6864(19) 0.8240(14) 0.110(13) Uiso 0.60 1 d P A 1 
F1' F 0.436(3) 0.661(3) 0.788(2) 0.083(17) Uiso 0.40 1 d P A 2 
F2' F 0.417(3) 0.699(2) 0.726(2) 0.084(16) Uiso 0.40 1 d P A 2 
F3' F 0.4079(18) 0.7549(18) 0.7875(15) 0.060(10) Uiso 0.50 1 d P A 2 
F4' F 0.360(3) 0.635(3) 0.752(2) 0.13(2) Uiso 0.50 1 d P A 2 
F5' F 0.323(2) 0.720(2) 0.744(2) 0.114(17) Uiso 0.50 1 d P A 2 
F6' F 0.344(3) 0.688(3) 0.808(2) 0.11(2) Uiso 0.40 1 d P A 2 
P2 P 0.2017(9) 0.5195(11) 0.8591(9) 0.052(6) Uani 0.50 1 d P B 1 
F7 F 0.1702(19) 0.4986(19) 0.8159(15) 0.068(12) Uiso 0.50 1 d P B 1 
F9 F 0.150(2) 0.525(2) 0.8854(15) 0.081(13) Uiso 0.50 1 d P B 1 
F10 F 0.2267(19) 0.527(2) 0.9069(15) 0.109(13) Uiso 0.60 1 d P B 1 
F11 F 0.222(3) 0.578(2) 0.841(2) 0.13(2) Uiso 0.60 1 d P B 1 
F12 F 0.2571(14) 0.4926(15) 0.8434(11) 0.074(9) Uiso 0.60 1 d P B 1 
F8 F 0.179(2) 0.456(2) 0.8692(18) 0.108(16) Uiso 0.50 1 d P B 1 
P2' P 0.1991(16) 0.545(3) 0.8560(10) 0.14(2) Uani 0.50 1 d P C 2 
F7' F 0.178(2) 0.520(2) 0.8106(16) 0.079(14) Uiso 0.50 1 d P C 2 
F8' F 0.227(7) 0.488(7) 0.879(5) 0.32(7) Uiso 0.50 1 d P C 2 
F9' F 0.145(2) 0.548(2) 0.8754(19) 0.092(16) Uiso 0.50 1 d P C 2 
F10' F 0.229(4) 0.586(4) 0.892(3) 0.17(3) Uiso 0.40 1 d P C 2 
F11' F 0.173(5) 0.589(5) 0.834(4) 0.20(4) Uiso 0.40 1 d P C 2 
F12' F 0.263(2) 0.533(3) 0.8315(19) 0.090(16) Uiso 0.40 1 d P C 2 
N1 N -0.1250 0.3750 0.8044(9) 0.038(6) Uani 1 2 d S . . 
N2 N -0.0383(8) 0.4198(7) 0.8090(6) 0.035(4) Uani 1 1 d D . . 
N3 N 0.0017(10) 0.4662(10) 0.8595(8) 0.076(9) Uani 1 1 d D . . 
N4 N 0.3750 0.4608(13) 0.8750 0.062(10) Uani 1 2 d SD . . 
N5 N 0.4175(11) 0.4575(13) 0.8079(9) 0.067(8) Uani 1 1 d D . . 
N6 N 0.4614(10) 0.3912(14) 0.7752(9) 0.077(9) Uani 1 1 d D . . 
C1 C -0.1250 0.3750 0.7155(14) 0.09(2) Uani 1 2 d S . . 
H1A H -0.1250 0.3750 0.6851 0.113 Uiso 1 2 calc SR . . 
C2 C -0.0810(15) 0.3957(14) 0.7376(9) 0.066(9) Uani 1 1 d . . . 
H2A H -0.0492 0.4094 0.7234 0.079 Uiso 1 1 calc R . . 
C3 C -0.0852(15) 0.3959(11) 0.7828(9) 0.063(9) Uani 1 1 d . . . 
C4 C 0.0194(12) 0.4165(13) 0.8018(14) 0.082(12) Uani 1 1 d D . . 
H4A H 0.0382 0.3986 0.7791 0.099 Uiso 1 1 calc R . . 
C5 C 0.0444(9) 0.4484(13) 0.839(2) 0.19(4) Uani 1 1 d D . . 
H5A H 0.0822 0.4538 0.8461 0.230 Uiso 1 1 calc R . . 
C6 C -0.0463(9) 0.4490(9) 0.8452(7) 0.035(5) Uani 1 1 d D . . 
C7 C 0.0161(17) 0.502(2) 0.8982(13) 0.106(15) Uani 1 1 d . . . 
H7A H 0.0554 0.5114 0.8973 0.160 Uiso 1 1 calc R . . 
H7B H 0.0082 0.4816 0.9246 0.160 Uiso 1 1 calc R . . 
H7C H -0.0060 0.5355 0.8975 0.160 Uiso 1 1 calc R . . 
C8 C 0.3750 0.5760(19) 0.8750 0.11(3) Uani 1 2 d SD . . 
H8A H 0.3750 0.6149 0.8750 0.134 Uiso 1 2 calc SR . . 
C9 C 0.3966(12) 0.551(2) 0.8403(15) 0.108(15) Uiso 1 1 d D . . 
H9A H 0.4112 0.5716 0.8171 0.130 Uiso 1 1 calc R . . 
C10 C 0.3965(12) 0.4897(13) 0.8401(14) 0.069(10) Uani 1 1 d . . . 
C11 C 0.4478(11) 0.4094(13) 0.8134(8) 0.052(7) Uani 1 1 d D . . 
C12 C 0.5028(19) 0.343(2) 0.7678(13) 0.112(17) Uani 1 1 d . . . 
H12A H 0.5057 0.3355 0.7371 0.169 Uiso 1 1 calc R . . 
H12B H 0.4895 0.3102 0.7827 0.169 Uiso 1 1 calc R . . 
H12C H 0.5392 0.3533 0.7790 0.169 Uiso 1 1 calc R . . 
C13 C 0.4407(18) 0.428(3) 0.7441(13) 0.14(3) Uani 1 1 d D . . 
H13A H 0.4457 0.4243 0.7141 0.169 Uiso 1 1 calc R . . 
C14 C 0.4128(18) 0.468(3) 0.7639(15) 0.14(3) Uani 1 1 d D . . 
H14A H 0.3937 0.4975 0.7507 0.173 Uiso 1 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Hg1 0.0219(5) 0.0370(6) 0.0459(7) 0.000 -0.0005(5) 0.000 
Hg2 0.0757(11) 0.0351(7) 0.0420(7) 0.0064(6) 0.000 0.000 
P1 0.095(8) 0.054(5) 0.098(7) -0.017(5) 0.037(6) 0.003(5) 
P2 0.027(8) 0.083(13) 0.047(11) -0.010(9) -0.013(7) 0.015(9) 
P2' 0.079(19) 0.31(7) 0.028(11) 0.00(2) 0.019(11) 0.10(3) 
N1 0.031(13) 0.041(14) 0.042(15) 0.000 0.000 0.007(13) 
N2 0.033(10) 0.031(10) 0.042(11) -0.008(8) 0.003(8) -0.009(8) 
N3 0.071(16) 0.082(18) 0.074(17) 0.015(14) -0.079(15) 0.022(14) 
N4 0.07(2) 0.032(15) 0.09(3) 0.000 0.05(2) 0.000 
N5 0.057(15) 0.08(2) 0.061(16) 0.034(15) -0.021(13) -0.027(15) 
N6 0.039(13) 0.14(3) 0.057(16) 0.009(17) -0.001(12) 0.007(15) 
C1 0.13(5) 0.13(5) 0.03(2) 0.000 0.000 0.03(4) 
C2 0.08(2) 0.08(2) 0.037(15) 0.003(14) 0.031(16) -0.009(18) 
C3 0.11(3) 0.029(12) 0.053(16) 0.001(11) 0.050(18) 0.003(15) 
C4 0.039(16) 0.06(2) 0.15(4) 0.01(2) 0.03(2) 0.028(15) 
C5 0.000(10) 0.038(16) 0.54(11) 0.04(3) -0.08(3) -0.006(10) 
C6 0.033(11) 0.034(11) 0.037(12) 0.011(9) 0.016(9) 0.000(9) 
C7 0.08(3) 0.14(4) 0.10(3) -0.02(3) -0.05(2) -0.03(3) 
C8 0.06(3) 0.03(2) 0.24(8) 0.000 -0.01(5) 0.000 
C10 0.039(14) 0.051(17) 0.12(3) 0.042(19) -0.030(17) 0.001(13) 
C11 0.045(14) 0.08(2) 0.031(13) 0.002(13) -0.014(11) -0.016(14) 
C12 0.10(3) 0.17(5) 0.07(2) -0.01(3) 0.04(2) -0.01(3) 
C13 0.09(3) 0.29(8) 0.04(2) 0.06(3) 0.00(2) 0.01(4) 
C14 0.09(3) 0.26(8) 0.08(3) 0.11(4) 0.00(3) -0.01(4) 
 
_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 C6 2.08(2) . ? 
Hg1 C6 2.08(2) 3_456 ? 
Hg2 C11 2.06(3) 4_556 ? 
Hg2 C11 2.06(3) . ? 
P1 F5 1.49(5) . ? 
P1 F1' 1.53(6) . ? 
P1 F2' 1.52(6) . ? 
P1 F3 1.53(8) . ? 
P1 F6' 1.56(7) . ? 
P1 F2 1.59(5) . ? 
P1 F4 1.62(4) . ? 
P1 F4' 1.63(7) . ? 
P1 F1 1.61(5) . ? 
P1 F3' 1.64(4) . ? 
P1 F6 1.69(5) . ? 
P1 F5' 1.80(6) . ? 
P2 F9 1.48(5) . ? 
P2 F12 1.54(4) . ? 
P2 F11 1.59(7) . ? 
P2 F10 1.59(5) . ? 
P2 F7 1.60(5) . ? 
P2 F8 1.64(6) . ? 
P2' F11' 1.39(12) . ? 
P2' F9' 1.42(6) . ? 
P2' F7' 1.60(6) . ? 
P2' F10' 1.63(11) . ? 
P2' F8' 1.67(15) . ? 
P2' F12' 1.71(7) . ? 
F9' F11' 1.72(12) . ? 
N1 C3 1.26(3) 2_455 ? 
N1 C3 1.26(3) . ? 
N2 C6 1.32(3) . ? 
N2 C4 1.39(3) . ? 
N2 C3 1.49(4) . ? 
N3 C5 1.26(5) . ? 
N3 C6 1.29(3) . ? 
N3 C7 1.50(4) . ? 
N4 C10 1.37(4) 3_556 ? 
N4 C10 1.37(4) . ? 
N5 C10 1.34(5) . ? 
N5 C11 1.37(4) . ? 
N5 C14 1.38(5) . ? 
N6 C11 1.29(4) . ? 
N6 C13 1.38(5) . ? 
N6 C12 1.53(5) . ? 
C1 C2 1.34(4) . ? 
C1 C2 1.34(4) 2_455 ? 
C2 C3 1.39(4) . ? 
C4 C5 1.50(6) . ? 
C8 C9 1.32(5) 3_556 ? 
C8 C9 1.32(5) . ? 
C9 C10 1.47(6) . ? 
C13 C14 1.32(8) . ? 
 
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 
C6 Hg1 C6 172.5(12) . 3_456 ? 
C11 Hg2 C11 169.1(14) 4_556 . ? 
F5 P1 F1' 145(3) . . ? 
F5 P1 F2' 122(3) . . ? 
F1' P1 F2' 91(3) . . ? 
F5 P1 F3 90(4) . . ? 
F1' P1 F3 105(4) . . ? 
F2' P1 F3 79(3) . . ? 
F5 P1 F6' 47(3) . . ? 
F1' P1 F6' 99(4) . . ? 
F2' P1 F6' 168(4) . . ? 
F3 P1 F6' 105(4) . . ? 
F5 P1 F2 95(3) . . ? 
F1' P1 F2 116(3) . . ? 
F2' P1 F2 28(3) . . ? 
F3 P1 F2 85(3) . . ? 
F6' P1 F2 140(4) . . ? 
F5 P1 F4 98(3) . . ? 
F1' P1 F4 68(3) . . ? 
F2' P1 F4 97(3) . . ? 
F3 P1 F4 172(4) . . ? 
F6' P1 F4 81(3) . . ? 
F2 P1 F4 95(3) . . ? 
F5 P1 F4' 85(3) . . ? 
F1' P1 F4' 88(3) . . ? 
F2' P1 F4' 88(3) . . ? 
F3 P1 F4' 161(4) . . ? 
F6' P1 F4' 86(3) . . ? 
F2 P1 F4' 78(3) . . ? 
F4 P1 F4' 22(3) . . ? 
F5 P1 F1 169(3) . . ? 
F1' P1 F1 25(3) . . ? 
F2' P1 F1 69(3) . . ? 
F3 P1 F1 90(4) . . ? 
F6' P1 F1 122(4) . . ? 
F2 P1 F1 96(3) . . ? 
F4 P1 F1 82(3) . . ? 
F4' P1 F1 98(3) . . ? 
F5 P1 F3' 90(2) . . ? 
F1' P1 F3' 96(3) . . ? 
F2' P1 F3' 95(3) . . ? 
F3 P1 F3' 18(3) . . ? 
F6' P1 F3' 91(3) . . ? 
F2 P1 F3' 103(3) . . ? 
F4 P1 F3' 160(2) . . ? 
F4' P1 F3' 175(3) . . ? 
F1 P1 F3' 86(2) . . ? 
F5 P1 F6 82(3) . . ? 
F1' P1 F6 67(3) . . ? 
F2' P1 F6 155(3) . . ? 
F3 P1 F6 95(3) . . ? 
F6' P1 F6 37(3) . . ? 
F2 P1 F6 177(3) . . ? 
F4 P1 F6 86(2) . . ? 
F4' P1 F6 102(3) . . ? 
F1 P1 F6 87(3) . . ? 
F3' P1 F6 77(2) . . ? 
F5 P1 F5' 34(2) . . ? 
F1' P1 F5' 169(3) . . ? 
F2' P1 F5' 89(3) . . ? 
F3 P1 F5' 86(3) . . ? 
F6' P1 F5' 80(3) . . ? 
F2 P1 F5' 62(3) . . ? 
F4 P1 F5' 101(3) . . ? 
F4' P1 F5' 80(3) . . ? 
F1 P1 F5' 157(3) . . ? 
F3' P1 F5' 96(2) . . ? 
F6 P1 F5' 115(3) . . ? 
F9 P2 F12 157(3) . . ? 
F9 P2 F11 112(4) . . ? 
F12 P2 F11 90(3) . . ? 
F9 P2 F10 79(3) . . ? 
F12 P2 F10 91(2) . . ? 
F11 P2 F10 96(3) . . ? 
F9 P2 F7 95(3) . . ? 
F12 P2 F7 91(2) . . ? 
F11 P2 F7 97(3) . . ? 
F10 P2 F7 166(3) . . ? 
F9 P2 F8 73(3) . . ? 
F12 P2 F8 88(3) . . ? 
F11 P2 F8 170(3) . . ? 
F10 P2 F8 93(3) . . ? 
F7 P2 F8 73(3) . . ? 
F11' P2' F9' 76(5) . . ? 
F11' P2' F7' 74(5) . . ? 
F9' P2' F7' 96(4) . . ? 
F11' P2' F10' 93(7) . . ? 
F9' P2' F10' 94(4) . . ? 
F7' P2' F10' 161(6) . . ? 
F11' P2' F8' 174(9) . . ? 
F9' P2' F8' 103(7) . . ? 
F7' P2' F8' 100(7) . . ? 
F10' P2' F8' 92(6) . . ? 
F11' P2' F12' 108(6) . . ? 
F9' P2' F12' 173(6) . . ? 
F7' P2' F12' 81(3) . . ? 
F10' P2' F12' 91(5) . . ? 
F8' P2' F12' 73(6) . . ? 
P2' F9' F11' 51(5) . . ? 
P2' F11' F9' 53(5) . . ? 
C3 N1 C3 116(4) 2_455 . ? 
C6 N2 C4 108(2) . . ? 
C6 N2 C3 123(2) . . ? 
C4 N2 C3 129(3) . . ? 
C5 N3 C6 116(3) . . ? 
C5 N3 C7 113(3) . . ? 
C6 N3 C7 131(3) . . ? 
C10 N4 C10 119(4) 3_556 . ? 
C10 N5 C11 126(2) . . ? 
C10 N5 C14 126(4) . . ? 
C11 N5 C14 108(4) . . ? 
C11 N6 C13 109(4) . . ? 
C11 N6 C12 123(3) . . ? 
C13 N6 C12 127(4) . . ? 
C2 C1 C2 119(4) . 2_455 ? 
C1 C2 C3 117(3) . . ? 
N1 C3 C2 125(4) . . ? 
N1 C3 N2 116(2) . . ? 
C2 C3 N2 119(3) . . ? 
N2 C4 C5 104(3) . . ? 
N3 C5 C4 103(2) . . ? 
N3 C6 N2 109(2) . . ? 
N3 C6 Hg1 129(2) . . ? 
N2 C6 Hg1 121.9(17) . . ? 
C9 C8 C9 127(6) 3_556 . ? 
C8 C9 C10 117(5) . . ? 
N5 C10 N4 115(3) . . ? 
N5 C10 C9 125(4) . . ? 
N4 C10 C9 120(4) . . ? 
N6 C11 N5 108(3) . . ? 
N6 C11 Hg2 132(3) . . ? 
N5 C11 Hg2 120(2) . . ? 
C14 C13 N6 109(4) . . ? 
C13 C14 N5 106(5) . . ? 
 
_diffrn_measured_fraction_theta_max    0.933 
_diffrn_reflns_theta_full              28.04 
_diffrn_measured_fraction_theta_full   0.933 
_refine_diff_density_max    3.403 
_refine_diff_density_min   -6.892 
_refine_diff_density_rms    0.343