# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_author_name                'Feng Luo'
_publ_contact_author_name        'Feng Luo'
_publ_contact_author_email       ecitluofeng@163.com

data_1
_database_code_depnum_ccdc_archive 'CCDC 896000'
#TrackingRef '- 1-R.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Hg I2 N4 O2'
_chemical_formula_weight         772.72

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'
O O 0.0106 0.0060 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.01870(10)
_cell_length_b                   8.85960(10)
_cell_length_c                   15.3509(2)
_cell_angle_alpha                82.1900(10)
_cell_angle_beta                 82.5600(10)
_cell_angle_gamma                79.6060(10)
_cell_volume                     1056.54(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.57

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    10.226
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2342
_exptl_absorpt_correction_T_max  0.4279
_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         'fine-focus 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            15215
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3734
_reflns_number_gt                3599
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0271P)^2^+4.2015P] 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     SHELXL
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3734
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1717(7) 0.5900(7) 0.4253(4) 0.0378(12) Uani 1 1 d . . .
H1 H -0.2776 0.5635 0.4471 0.045 Uiso 1 1 calc R . .
C2 C -0.1184(7) 0.7059(7) 0.4599(4) 0.0402(13) Uani 1 1 d . . .
H2 H -0.1865 0.7559 0.5047 0.048 Uiso 1 1 calc R . .
C3 C 0.0366(7) 0.7469(6) 0.4276(3) 0.0348(11) Uani 1 1 d . . .
H3 H 0.0747 0.8255 0.4499 0.042 Uiso 1 1 calc R . .
C4 C 0.1360(6) 0.6700(6) 0.3612(3) 0.0290(10) Uani 1 1 d . A .
C5 C 0.0743(6) 0.5533(6) 0.3305(3) 0.0328(11) Uani 1 1 d . . .
H5 H 0.1408 0.5002 0.2865 0.039 Uiso 1 1 calc R . .
C6 C 0.3717(6) 0.7102(7) 0.2469(3) 0.0367(12) Uani 1 1 d . A .
C7 C 0.5429(6) 0.7599(7) 0.2299(3) 0.0374(12) Uani 1 1 d . . .
C8 C 0.6001(7) 0.8509(6) 0.2824(4) 0.0359(12) Uani 1 1 d . A .
H8 H 0.5314 0.8820 0.3325 0.043 Uiso 1 1 calc R . .
C9 C 0.7578(7) 0.8960(7) 0.2613(4) 0.0426(13) Uani 1 1 d . . .
H9 H 0.7943 0.9574 0.2971 0.051 Uiso 1 1 calc R A .
C10 C 0.8616(8) 0.8503(9) 0.1871(4) 0.0500(16) Uani 1 1 d . A .
C11 C 0.638(3) 0.753(2) 0.1493(12) 0.032(4) Uani 0.507(13) 1 d P A 1
C12 C 0.8028(19) 0.7944(19) 0.1319(11) 0.028(3) Uani 0.507(13) 1 d P A 1
C13 C 0.8922(15) 0.766(2) 0.0430(8) 0.044(4) Uani 0.507(13) 1 d P A 1
C14 C 1.1815(14) 0.747(2) -0.0416(7) 0.034(3) Uani 0.507(13) 1 d P A 1
C15 C 1.3482(14) 0.764(2) -0.0368(8) 0.052(4) Uani 0.507(13) 1 d P A 1
H15 H 1.3815 0.7839 0.0158 0.062 Uiso 0.507(13) 1 calc PR A 1
C16 C 1.4641(14) 0.752(2) -0.1113(8) 0.053(4) Uani 0.507(13) 1 d P A 1
H16 H 1.5692 0.7839 -0.1148 0.064 Uiso 0.507(13) 1 calc PR A 1
C17 C 1.1388(7) 0.6971(10) -0.1187(4) 0.0555(18) Uani 1 1 d . . .
H17 H 1.0316 0.6713 -0.1192 0.067 Uiso 1 1 calc R A 1
C18 C 1.4145(8) 0.6857(14) -0.1848(5) 0.092(4) Uani 1 1 d . . .
H18 H 1.4969 0.6433 -0.2271 0.110 Uiso 1 1 calc R A 1
C11' C 0.653(2) 0.685(2) 0.1600(13) 0.027(3) Uani 0.493(13) 1 d P A 2
C12' C 0.812(2) 0.7240(19) 0.1352(11) 0.029(3) Uani 0.493(13) 1 d P A 2
C13' C 0.9108(15) 0.666(2) 0.0536(9) 0.037(3) Uani 0.493(13) 1 d P A 2
C14' C 1.1959(14) 0.648(2) -0.0313(8) 0.034(3) Uani 0.493(13) 1 d P A 2
C15' C 1.3695(14) 0.6220(17) -0.0260(8) 0.043(4) Uani 0.493(13) 1 d P A 2
H15' H 1.4103 0.6053 0.0291 0.051 Uiso 0.493(13) 1 calc PR A 2
C16' C 1.4819(14) 0.621(2) -0.1010(9) 0.048(4) Uani 0.493(13) 1 d P A 2
H16' H 1.5969 0.5811 -0.0989 0.058 Uiso 0.493(13) 1 calc PR A 2
H1A H 1.120(12) 0.735(11) 0.093(7) 0.10(3) Uiso 1 1 d . . .
H3A H 0.609(9) 0.662(8) 0.128(5) 0.04(2) Uiso 1 1 d . . .
H4A H 0.959(10) 0.885(8) 0.172(5) 0.06(2) Uiso 1 1 d . . .
Hg1 Hg -0.14505(2) 0.27918(2) 0.328369(13) 0.03580(9) Uani 1 1 d . . .
I1 I -0.41441(6) 0.22339(7) 0.44241(3) 0.06350(16) Uani 1 1 d . . .
I2 I 0.17021(5) 0.12750(5) 0.29246(3) 0.05579(14) Uani 1 1 d . . .
N1 N -0.0783(5) 0.5141(5) 0.3619(3) 0.0334(9) Uani 1 1 d . . .
N2 N 0.2995(5) 0.7044(5) 0.3312(3) 0.0316(9) Uani 1 1 d . . .
H2A H 0.3586 0.7235 0.3701 0.038 Uiso 1 1 calc R A .
N3 N 1.0676(13) 0.7603(19) 0.0364(7) 0.037(3) Uani 0.507(13) 1 d P A 1
N4 N 1.2512(6) 0.6872(7) -0.1900(3) 0.0468(13) Uani 1 1 d . . .
N3' N 1.0826(13) 0.661(2) 0.0466(7) 0.040(3) Uani 0.493(13) 1 d P A 2
O1 O 0.8206(12) 0.747(3) -0.0180(7) 0.072(5) Uani 0.507(13) 1 d P A 1
O2 O 0.3028(6) 0.6764(8) 0.1884(3) 0.0768(18) Uani 1 1 d . . .
O1' O 0.8400(13) 0.6315(18) -0.0032(7) 0.049(3) Uani 0.493(13) 1 d P A 2

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
C1 0.031(3) 0.049(3) 0.034(3) -0.003(2) 0.004(2) -0.014(2)
C2 0.036(3) 0.053(3) 0.033(3) -0.014(3) 0.007(2) -0.012(2)
C3 0.039(3) 0.041(3) 0.027(3) -0.009(2) 0.000(2) -0.011(2)
C4 0.030(2) 0.034(3) 0.023(2) -0.002(2) -0.0009(19) -0.007(2)
C5 0.033(3) 0.036(3) 0.031(3) -0.007(2) 0.003(2) -0.010(2)
C6 0.025(2) 0.061(4) 0.027(3) -0.012(2) -0.001(2) -0.012(2)
C7 0.024(2) 0.064(4) 0.025(3) -0.003(2) 0.000(2) -0.012(2)
C8 0.030(3) 0.042(3) 0.035(3) -0.004(2) 0.001(2) -0.008(2)
C9 0.034(3) 0.040(3) 0.054(4) -0.002(3) -0.002(3) -0.012(2)
C10 0.029(3) 0.080(5) 0.040(3) 0.012(3) -0.004(3) -0.021(3)
C11 0.037(8) 0.043(10) 0.020(7) -0.002(8) -0.001(5) -0.019(9)
C12 0.022(5) 0.038(9) 0.025(6) -0.009(8) 0.003(4) -0.013(7)
C13 0.027(6) 0.084(12) 0.022(6) -0.004(7) 0.003(4) -0.016(7)
C14 0.027(5) 0.052(9) 0.021(5) -0.002(5) 0.004(4) -0.009(5)
C15 0.027(6) 0.103(13) 0.026(6) -0.008(6) -0.001(4) -0.013(6)
C16 0.022(5) 0.099(14) 0.040(7) 0.001(7) -0.004(5) -0.018(6)
C17 0.026(3) 0.112(6) 0.033(3) -0.017(3) -0.002(2) -0.016(3)
C18 0.024(3) 0.218(12) 0.033(4) -0.026(5) 0.002(3) -0.018(5)
C11' 0.021(6) 0.040(10) 0.021(7) 0.002(8) -0.005(5) -0.010(8)
C12' 0.032(7) 0.029(8) 0.027(6) -0.003(7) -0.004(4) -0.014(7)
C13' 0.026(6) 0.053(9) 0.032(7) -0.007(6) 0.000(5) -0.008(6)
C14' 0.026(6) 0.054(9) 0.023(6) -0.008(6) -0.001(4) -0.010(6)
C15' 0.029(6) 0.068(10) 0.031(6) -0.010(6) -0.003(5) -0.006(5)
C16' 0.022(5) 0.080(12) 0.042(7) -0.014(7) 0.003(5) -0.007(6)
Hg1 0.03200(13) 0.04670(15) 0.03202(13) -0.00887(9) 0.00116(8) -0.01533(9)
I1 0.0502(3) 0.1171(4) 0.0347(2) -0.0148(2) 0.00863(18) -0.0492(3)
I2 0.0358(2) 0.0448(2) 0.0861(3) -0.0117(2) -0.0093(2) 0.00019(17)
N1 0.034(2) 0.036(2) 0.031(2) -0.0054(18) 0.0014(18) -0.0118(18)
N2 0.028(2) 0.045(3) 0.025(2) -0.0075(18) 0.0020(17) -0.0149(18)
N3 0.024(5) 0.072(9) 0.019(5) -0.010(6) 0.003(3) -0.016(6)
N4 0.028(2) 0.088(4) 0.023(2) -0.011(2) 0.0013(18) -0.008(2)
N3' 0.027(5) 0.071(9) 0.025(5) -0.016(6) -0.004(4) -0.011(6)
O1 0.027(5) 0.168(16) 0.030(5) -0.026(8) 0.002(4) -0.029(7)
O2 0.040(2) 0.174(6) 0.032(2) -0.037(3) 0.0073(19) -0.048(3)
O1' 0.034(5) 0.085(8) 0.032(5) -0.014(6) 0.002(4) -0.015(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
C1 N1 1.329(7) . ?
C1 C2 1.373(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(7) . ?
C4 N2 1.405(6) . ?
C5 N1 1.344(7) . ?
C5 H5 0.9300 . ?
C6 O2 1.209(7) . ?
C6 N2 1.346(7) . ?
C6 C7 1.497(7) . ?
C7 C11 1.37(2) . ?
C7 C8 1.383(8) . ?
C7 C11' 1.45(2) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(9) . ?
C9 H9 0.9300 . ?
C10 C12 1.219(17) . ?
C10 C12' 1.591(18) . ?
C10 H4A 0.88(8) . ?
C11 C12 1.42(3) . ?
C11 H3A 0.98(7) . ?
C12 C13 1.49(2) . ?
C13 O1 1.204(16) . ?
C13 N3 1.389(15) . ?
C14 C15 1.385(16) . ?
C14 N3 1.414(14) . ?
C14 C17 1.419(14) . ?
C15 C16 1.382(17) . ?
C15 H15 0.9300 . ?
C16 C18 1.467(17) . ?
C16 H16 0.9300 . ?
C17 N4 1.327(7) . ?
C17 C14' 1.458(14) . ?
C17 H17 0.9300 . ?
C18 N4 1.320(8) . ?
C18 C16' 1.463(16) . ?
C18 H18 0.9300 . ?
C11' C12' 1.38(3) . ?
C11' H3A 0.71(7) . ?
C12' C13' 1.49(2) . ?
C13' O1' 1.202(16) . ?
C13' N3' 1.360(16) . ?
C14' C15' 1.381(16) . ?
C14' N3' 1.410(15) . ?
C15' C16' 1.368(17) . ?
C15' H15' 0.9300 . ?
C16' H16' 0.9300 . ?
Hg1 N4 2.351(5) 2_665 ?
Hg1 N1 2.377(4) . ?
Hg1 I2 2.6674(4) . ?
Hg1 I1 2.6730(4) . ?
N2 H2A 0.8600 . ?
N3 H1A 1.00(10) . ?
N4 Hg1 2.351(5) 2_665 ?
N3' H1A 1.14(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 N2 121.8(4) . . ?
C3 C4 N2 119.9(5) . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O2 C6 N2 122.0(5) . . ?
O2 C6 C7 121.9(5) . . ?
N2 C6 C7 116.0(5) . . ?
C11 C7 C8 112.6(9) . . ?
C11 C7 C11' 24.2(6) . . ?
C8 C7 C11' 122.8(9) . . ?
C11 C7 C6 121.5(9) . . ?
C8 C7 C6 124.0(5) . . ?
C11' C7 C6 112.6(9) . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.9 . . ?
C12 C10 C9 119.6(9) . . ?
C12 C10 C12' 20.0(9) . . ?
C9 C10 C12' 119.4(8) . . ?
C12 C10 H4A 118(5) . . ?
C9 C10 H4A 120(5) . . ?
C12' C10 H4A 120(5) . . ?
C7 C11 C12 122.8(15) . . ?
C7 C11 H3A 103(4) . . ?
C12 C11 H3A 123(5) . . ?
C10 C12 C11 120.7(14) . . ?
C10 C12 C13 124.4(12) . . ?
C11 C12 C13 114.9(14) . . ?
O1 C13 N3 122.4(11) . . ?
O1 C13 C12 123.5(12) . . ?
N3 C13 C12 114.1(11) . . ?
C15 C14 N3 116.9(10) . . ?
C15 C14 C17 119.4(9) . . ?
N3 C14 C17 123.1(10) . . ?
C16 C15 C14 118.9(11) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C18 117.2(10) . . ?
C15 C16 H16 121.4 . . ?
C18 C16 H16 121.4 . . ?
N4 C17 C14 120.3(7) . . ?
N4 C17 C14' 119.6(6) . . ?
C14 C17 C14' 34.8(6) . . ?
N4 C17 H17 119.8 . . ?
C14 C17 H17 119.9 . . ?
C14' C17 H17 109.2 . . ?
N4 C18 C16' 117.7(8) . . ?
N4 C18 C16 119.1(7) . . ?
C16' C18 C16 45.4(8) . . ?
N4 C18 H18 120.5 . . ?
C16' C18 H18 103.5 . . ?
C16 C18 H18 120.5 . . ?
C12' C11' C7 118.8(16) . . ?
C12' C11' H3A 119(6) . . ?
C7 C11' H3A 115(6) . . ?
C11' C12' C13' 118.1(15) . . ?
C11' C12' C10 116.3(15) . . ?
C13' C12' C10 124.8(12) . . ?
O1' C13' N3' 122.7(12) . . ?
O1' C13' C12' 120.9(12) . . ?
N3' C13' C12' 116.3(12) . . ?
C15' C14' N3' 119.4(10) . . ?
C15' C14' C17 117.1(10) . . ?
N3' C14' C17 121.7(10) . . ?
C16' C15' C14' 120.5(11) . . ?
C16' C15' H15' 119.7 . . ?
C14' C15' H15' 119.7 . . ?
C15' C16' C18 117.6(10) . . ?
C15' C16' H16' 121.2 . . ?
C18 C16' H16' 121.2 . . ?
N4 Hg1 N1 110.99(18) 2_665 . ?
N4 Hg1 I2 102.03(11) 2_665 . ?
N1 Hg1 I2 99.34(10) . . ?
N4 Hg1 I1 103.37(11) 2_665 . ?
N1 Hg1 I1 105.57(10) . . ?
I2 Hg1 I1 134.734(19) . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Hg1 120.9(3) . . ?
C5 N1 Hg1 119.2(3) . . ?
C6 N2 C4 125.7(4) . . ?
C6 N2 H2A 117.1 . . ?
C4 N2 H2A 117.1 . . ?
C13 N3 C14 125.9(10) . . ?
C13 N3 H1A 116(5) . . ?
C14 N3 H1A 116(6) . . ?
C18 N4 C17 120.7(5) . . ?
C18 N4 Hg1 120.6(4) . 2_665 ?
C17 N4 Hg1 117.7(4) . 2_665 ?
C13' N3' C14' 126.1(10) . . ?
C13' N3' H1A 112(5) . . ?
C14' N3' H1A 114(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.7(9) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C3 C4 N2 -176.2(5) . . . . ?
C3 C4 C5 N1 0.8(8) . . . . ?
N2 C4 C5 N1 176.6(5) . . . . ?
O2 C6 C7 C11 -7.6(14) . . . . ?
N2 C6 C7 C11 172.1(10) . . . . ?
O2 C6 C7 C8 155.4(7) . . . . ?
N2 C6 C7 C8 -25.0(9) . . . . ?
O2 C6 C7 C11' -32.9(11) . . . . ?
N2 C6 C7 C11' 146.7(8) . . . . ?
C11 C7 C8 C9 -13.9(12) . . . . ?
C11' C7 C8 C9 11.0(12) . . . . ?
C6 C7 C8 C9 -178.1(5) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C8 C9 C10 C12 13.3(13) . . . . ?
C8 C9 C10 C12' -9.8(11) . . . . ?
C8 C7 C11 C12 17.2(19) . . . . ?
C11' C7 C11 C12 -103(4) . . . . ?
C6 C7 C11 C12 -178.1(12) . . . . ?
C9 C10 C12 C11 -10(2) . . . . ?
C12' C10 C12 C11 85(4) . . . . ?
C9 C10 C12 C13 169.2(13) . . . . ?
C12' C10 C12 C13 -96(4) . . . . ?
C7 C11 C12 C10 -6(2) . . . . ?
C7 C11 C12 C13 174.9(14) . . . . ?
C10 C12 C13 O1 -161.0(19) . . . . ?
C11 C12 C13 O1 19(3) . . . . ?
C10 C12 C13 N3 20(2) . . . . ?
C11 C12 C13 N3 -160.8(15) . . . . ?
N3 C14 C15 C16 179.9(15) . . . . ?
C17 C14 C15 C16 8(2) . . . . ?
C14 C15 C16 C18 -14(2) . . . . ?
C15 C14 C17 N4 -9.0(19) . . . . ?
N3 C14 C17 N4 179.8(11) . . . . ?
C15 C14 C17 C14' 90.2(17) . . . . ?
N3 C14 C17 C14' -80.9(16) . . . . ?
C15 C16 C18 N4 21(2) . . . . ?
C15 C16 C18 C16' -80.1(15) . . . . ?
C11 C7 C11' C12' 61(3) . . . . ?
C8 C7 C11' C12' -10.6(18) . . . . ?
C6 C7 C11' C12' 177.6(12) . . . . ?
C7 C11' C12' C13' -169.8(12) . . . . ?
C7 C11' C12' C10 0(2) . . . . ?
C12 C10 C12' C11' -87(4) . . . . ?
C9 C10 C12' C11' 9.5(17) . . . . ?
C12 C10 C12' C13' 82(4) . . . . ?
C9 C10 C12' C13' 179.0(11) . . . . ?
C11' C12' C13' O1' 23(2) . . . . ?
C10 C12' C13' O1' -145.8(15) . . . . ?
C11' C12' C13' N3' -158.5(15) . . . . ?
C10 C12' C13' N3' 32(2) . . . . ?
N4 C17 C14' C15' 12.8(18) . . . . ?
C14 C17 C14' C15' -88.7(17) . . . . ?
N4 C17 C14' N3' 177.7(11) . . . . ?
C14 C17 C14' N3' 76.2(16) . . . . ?
N3' C14' C15' C16' -174.7(15) . . . . ?
C17 C14' C15' C16' -9(2) . . . . ?
C14' C15' C16' C18 15(2) . . . . ?
N4 C18 C16' C15' -25(2) . . . . ?
C16 C18 C16' C15' 80.1(15) . . . . ?
C2 C1 N1 C5 -0.2(8) . . . . ?
C2 C1 N1 Hg1 165.5(4) . . . . ?
C4 C5 N1 C1 -0.6(8) . . . . ?
C4 C5 N1 Hg1 -166.5(4) . . . . ?
N4 Hg1 N1 C1 109.9(4) 2_665 . . . ?
I2 Hg1 N1 C1 -143.2(4) . . . . ?
I1 Hg1 N1 C1 -1.4(4) . . . . ?
N4 Hg1 N1 C5 -84.5(4) 2_665 . . . ?
I2 Hg1 N1 C5 22.3(4) . . . . ?
I1 Hg1 N1 C5 164.2(4) . . . . ?
O2 C6 N2 C4 -4.4(10) . . . . ?
C7 C6 N2 C4 176.0(5) . . . . ?
C5 C4 N2 C6 41.8(8) . . . . ?
C3 C4 N2 C6 -142.5(6) . . . . ?
O1 C13 N3 C14 6(3) . . . . ?
C12 C13 N3 C14 -174.8(15) . . . . ?
C15 C14 N3 C13 171.6(16) . . . . ?
C17 C14 N3 C13 -17(2) . . . . ?
C16' C18 N4 C17 29.2(15) . . . . ?
C16 C18 N4 C17 -22.9(15) . . . . ?
C16' C18 N4 Hg1 -162.7(9) . . . 2_665 ?
C16 C18 N4 Hg1 145.2(10) . . . 2_665 ?
C14 C17 N4 C18 16.8(14) . . . . ?
C14' C17 N4 C18 -23.6(14) . . . . ?
C14 C17 N4 Hg1 -151.7(9) . . . 2_665 ?
C14' C17 N4 Hg1 168.0(9) . . . 2_665 ?
O1' C13' N3' C14' 14(3) . . . . ?
C12' C13' N3' C14' -163.5(15) . . . . ?
C15' C14' N3' C13' -171.1(16) . . . . ?
C17 C14' N3' C13' 24(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.124