Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

loop_
_publ_author_name
'Deborah Bebout'
'Christopher J. Abelt'
'Edith V. Bowers'
'R. Butcher'
'Melissa M. Garland'
'Geoffrey S. Murphy'

_publ_contact_author_name        'Dr Deborah Bebout'
_publ_contact_author_address     
;
Deparment of Chemistry 
The College of William and Mary 
PO Box 8795 
Williamsburg 
VA 
23197-8795 
UNITED STATES OF AMERICA
;

_publ_contact_author_email       DCBEBO@WM.EDU

_publ_section_title              
;
Investigation of the mercury(II) coordination
chemistry of tris[(1-methylimidazol-2-yl)methyl]amine by X-ray
crystallography and NMR
;

data_db-tmima
_database_code_CSD               200560

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H42 Cl2 Hg N14 O8'
_chemical_formula_weight         998.27

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'
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   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3821(13)
_cell_length_b                   13.6576(15)
_cell_length_c                   12.5346(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.358(9)
_cell_angle_gamma                90.00
_cell_volume                     1987.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    38
_cell_measurement_theta_min      4.98
_cell_measurement_theta_max      18.63

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.55
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    4.072
_exptl_absorpt_correction_type   SHELXA
_exptl_absorpt_correction_T_min  0.2661
_exptl_absorpt_correction_T_max  0.7182
_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 397
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4662
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4458
_reflns_number_gt                2873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0559P)^2^+4.4776P] 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         4458
_refine_ls_number_parameters     291
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          2.202
_refine_ls_shift/su_mean         0.015

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
Hg Hg 1.0000 0.0000 0.0000 0.04440(13) Uani 1 2 d S . .
Cl Cl 0.4905(2) 0.22966(17) -0.1309(2) 0.0859(7) Uani 1 1 d D . .
O1 O 0.6072(6) 0.2499(7) -0.0663(7) 0.152(5) Uani 0.78 1 d PD A 1
O2 O 0.4642(8) 0.1314(4) -0.1233(9) 0.153(5) Uani 0.78 1 d PD A 1
O3 O 0.4163(8) 0.2932(6) -0.1011(9) 0.159(5) Uani 0.78 1 d PD A 1
O4 O 0.4758(8) 0.2508(7) -0.2490(6) 0.133(4) Uani 0.78 1 d PD A 1
O1A O 0.509(2) 0.207(2) -0.0150(9) 0.085(9) Uiso 0.22 1 d PD A 2
O2A O 0.5905(17) 0.204(3) -0.155(2) 0.20(2) Uiso 0.22 1 d PD A 2
O3A O 0.395(2) 0.175(2) -0.2017(19) 0.19(2) Uiso 0.22 1 d PD A 2
O4A O 0.468(3) 0.3309(7) -0.149(2) 0.161(18) Uiso 0.22 1 d PD A 2
N N 0.7625(5) -0.0617(4) -0.0284(5) 0.0499(13) Uani 1 1 d . . .
N1A N 0.9165(6) 0.0320(5) 0.1631(6) 0.0623(16) Uani 1 1 d . . .
N2A N 0.7818(8) 0.0809(5) 0.2274(7) 0.078(2) Uani 1 1 d . . .
N1B N 0.8576(5) 0.0637(4) -0.1502(5) 0.0518(13) Uani 1 1 d . . .
N2B N 0.6973(5) 0.0756(5) -0.2937(5) 0.0607(16) Uani 1 1 d . . .
N1C N 0.9420(5) -0.1778(4) -0.0436(5) 0.0563(15) Uani 1 1 d . . .
N2C N 0.8405(6) -0.3126(4) -0.0570(6) 0.0680(18) Uani 1 1 d . . .
C1A C 0.7156(6) 0.0078(6) 0.0340(7) 0.0584(18) Uani 1 1 d . . .
H1AA H 0.6859 0.0650 -0.0129 0.042(18) Uiso 1 1 calc R . .
H1AB H 0.6524 -0.0226 0.0505 0.07(3) Uiso 1 1 calc R . .
C2A C 0.8049(7) 0.0377(6) 0.1404(7) 0.0568(18) Uani 1 1 d . . .
C3A C 0.9660(10) 0.0728(7) 0.2673(8) 0.082(3) Uani 1 1 d . . .
H3AA H 1.0449 0.0785 0.3057 0.10(4) Uiso 1 1 calc R . .
C4A C 0.8839(12) 0.1040(7) 0.3073(9) 0.092(3) Uani 1 1 d . . .
H4AA H 0.8954 0.1352 0.3763 0.12(4) Uiso 1 1 calc R . .
C5A C 0.6675(11) 0.1015(9) 0.2313(12) 0.116(4) Uani 1 1 d . . .
H5AA H 0.6746 0.1427 0.2954 0.16(5) Uiso 1 1 calc R . .
H5AB H 0.6308 0.0411 0.2384 0.10(4) Uiso 1 1 calc R . .
H5AC H 0.6219 0.1341 0.1625 0.10(4) Uiso 1 1 calc R . .
C1B C 0.7038(7) -0.0539(6) -0.1511(7) 0.063(2) Uani 1 1 d . . .
H1BA H 0.6223 -0.0426 -0.1677 0.07(2) Uiso 1 1 calc R . .
H1BB H 0.7125 -0.1146 -0.1874 0.09(3) Uiso 1 1 calc R . .
C2B C 0.7539(6) 0.0283(5) -0.1962(6) 0.0502(16) Uani 1 1 d . . .
C3B C 0.8689(7) 0.1360(6) -0.2211(7) 0.067(2) Uani 1 1 d . . .
H3BA H 0.9348 0.1734 -0.2093 0.06(2) Uiso 1 1 calc R . .
C4B C 0.7715(8) 0.1448(6) -0.3096(8) 0.075(2) Uani 1 1 d . . .
H4BA H 0.7565 0.1886 -0.3698 0.13(4) Uiso 1 1 calc R . .
C5B C 0.5792(9) 0.0588(9) -0.3677(9) 0.094(3) Uani 1 1 d . . .
H5BA H 0.5635 -0.0102 -0.3730 2(2) Uiso 1 1 calc R . .
H5BB H 0.5682 0.0844 -0.4420 0.14(5) Uiso 1 1 calc R . .
H5BC H 0.5277 0.0911 -0.3368 0.08(3) Uiso 1 1 calc R . .
C1C C 0.7714(7) -0.1615(5) 0.0141(7) 0.061(2) Uani 1 1 d . . .
H1CA H 0.6962 -0.1925 -0.0128 0.046(18) Uiso 1 1 calc R . .
H1CB H 0.7992 -0.1613 0.0966 0.037(17) Uiso 1 1 calc R . .
C2C C 0.8526(6) -0.2170(5) -0.0270(6) 0.0541(16) Uani 1 1 d . . .
C3C C 0.9909(7) -0.2531(6) -0.0849(7) 0.071(2) Uani 1 1 d . . .
H3CA H 1.0570 -0.2475 -0.1037 0.053(19) Uiso 1 1 calc R . .
C4C C 0.9300(9) -0.3343(6) -0.0939(8) 0.082(3) Uani 1 1 d . . .
H4CA H 0.9450 -0.3946 -0.1202 0.08(3) Uiso 1 1 calc R . .
C5C C 0.7507(9) -0.3794(7) -0.0515(14) 0.104(4) Uani 1 1 d . . .
H5CA H 0.7706 -0.4452 -0.0643 0.23(7) Uiso 1 1 calc R . .
H5CB H 0.6787 -0.3619 -0.1088 0.11(4) Uiso 1 1 calc R . .
H5CC H 0.7436 -0.3750 0.0222 0.24(10) 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
Hg 0.03052(16) 0.04543(19) 0.0547(2) 0.0016(2) 0.01165(12) -0.00107(18)
Cl 0.0972(18) 0.0661(13) 0.1082(18) 0.0019(13) 0.0533(15) -0.0048(13)
O1 0.130(10) 0.177(12) 0.124(9) -0.020(9) 0.015(8) -0.067(9)
O2 0.126(10) 0.074(6) 0.272(16) 0.046(8) 0.082(11) -0.002(6)
O3 0.179(12) 0.098(8) 0.257(16) 0.032(9) 0.147(13) 0.027(8)
O4 0.127(9) 0.166(12) 0.110(8) 0.018(8) 0.046(7) 0.004(9)
N 0.037(3) 0.044(3) 0.072(4) -0.005(3) 0.022(3) -0.005(2)
N1A 0.057(4) 0.058(3) 0.073(4) -0.007(3) 0.025(3) -0.003(3)
N2A 0.105(6) 0.061(4) 0.088(5) 0.003(4) 0.059(5) 0.023(4)
N1B 0.037(3) 0.056(3) 0.060(3) 0.006(3) 0.014(3) -0.004(3)
N2B 0.050(4) 0.068(4) 0.058(4) -0.007(3) 0.011(3) 0.002(3)
N1C 0.045(3) 0.051(3) 0.078(4) -0.005(3) 0.027(3) -0.003(3)
N2C 0.063(4) 0.045(3) 0.086(5) -0.013(3) 0.014(4) -0.004(3)
C1A 0.036(3) 0.078(5) 0.068(4) 0.001(5) 0.026(3) 0.010(4)
C2A 0.066(5) 0.044(3) 0.072(5) 0.004(4) 0.038(4) 0.007(4)
C3A 0.087(7) 0.072(6) 0.078(6) -0.008(5) 0.017(6) -0.005(5)
C4A 0.146(11) 0.063(5) 0.063(6) -0.007(5) 0.031(7) 0.006(6)
C5A 0.147(11) 0.099(9) 0.144(11) 0.014(8) 0.104(10) 0.046(9)
C1B 0.043(4) 0.065(5) 0.078(5) -0.005(4) 0.019(4) -0.011(4)
C2B 0.041(4) 0.051(4) 0.059(4) -0.005(3) 0.016(3) 0.002(3)
C3B 0.048(4) 0.070(5) 0.078(5) 0.018(4) 0.015(4) -0.013(4)
C4B 0.070(6) 0.066(5) 0.078(6) 0.018(5) 0.014(5) -0.004(4)
C5B 0.072(6) 0.109(8) 0.077(7) -0.007(6) -0.004(5) 0.002(6)
C1C 0.058(5) 0.046(4) 0.090(6) 0.004(4) 0.041(4) -0.010(3)
C2C 0.048(4) 0.047(4) 0.064(4) -0.001(3) 0.016(3) -0.003(3)
C3C 0.068(5) 0.070(5) 0.088(6) -0.005(5) 0.043(5) 0.017(4)
C4C 0.090(7) 0.055(5) 0.093(7) -0.016(5) 0.023(6) 0.015(5)
C5C 0.075(7) 0.059(6) 0.173(13) -0.007(7) 0.035(8) -0.022(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
Hg N1B 2.259(6) . ?
Hg N1B 2.259(6) 3_755 ?
Hg N1C 2.537(6) . ?
Hg N1C 2.537(6) 3_755 ?
Hg N1A 2.628(7) . ?
Hg N1A 2.628(7) 3_755 ?
Cl O2 1.392(6) . ?
Cl O3 1.405(6) . ?
Cl O4A 1.413(7) . ?
Cl O3A 1.415(7) . ?
Cl O1 1.417(6) . ?
Cl O2A 1.416(7) . ?
Cl O1A 1.424(6) . ?
Cl O4 1.457(6) . ?
N C1C 1.455(8) . ?
N C1B 1.458(10) . ?
N C1A 1.471(9) . ?
N1A C2A 1.313(10) . ?
N1A C3A 1.355(11) . ?
N2A C4A 1.349(13) . ?
N2A C2A 1.356(10) . ?
N2A C5A 1.460(12) . ?
N1B C2B 1.304(9) . ?
N1B C3B 1.368(9) . ?
N2B C2B 1.344(9) . ?
N2B C4B 1.379(10) . ?
N2B C5B 1.452(10) . ?
N1C C2C 1.310(9) . ?
N1C C3C 1.383(9) . ?
N2C C2C 1.353(9) . ?
N2C C4C 1.373(11) . ?
N2C C5C 1.459(11) . ?
C1A C2A 1.464(11) . ?
C3A C4A 1.349(14) . ?
C1B C2B 1.487(11) . ?
C3B C4B 1.329(11) . ?
C1C C2C 1.487(10) . ?
C3C C4C 1.324(12) . ?

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
N1B Hg N1B 180.0(5) . 3_755 ?
N1B Hg N1C 96.3(2) . . ?
N1B Hg N1C 83.7(2) 3_755 . ?
N1B Hg N1C 83.7(2) . 3_755 ?
N1B Hg N1C 96.3(2) 3_755 3_755 ?
N1C Hg N1C 180.0(3) . 3_755 ?
N1B Hg N1A 100.4(2) . . ?
N1B Hg N1A 79.6(2) 3_755 . ?
N1C Hg N1A 99.7(2) . . ?
N1C Hg N1A 80.3(2) 3_755 . ?
N1B Hg N1A 79.6(2) . 3_755 ?
N1B Hg N1A 100.4(2) 3_755 3_755 ?
N1C Hg N1A 80.3(2) . 3_755 ?
N1C Hg N1A 99.7(2) 3_755 3_755 ?
N1A Hg N1A 180.0(2) . 3_755 ?
O2 Cl O3 112.7(4) . . ?
O2 Cl O4A 156.6(15) . . ?
O3 Cl O4A 47.9(13) . . ?
O2 Cl O3A 51.1(13) . . ?
O3 Cl O3A 90.7(15) . . ?
O4A Cl O3A 109.9(4) . . ?
O2 Cl O1 111.4(4) . . ?
O3 Cl O1 111.1(4) . . ?
O4A Cl O1 90.2(15) . . ?
O3A Cl O1 157.3(15) . . ?
O2 Cl O2A 91.3(15) . . ?
O3 Cl O2A 155.3(15) . . ?
O4A Cl O2A 109.9(4) . . ?
O3A Cl O2A 109.7(4) . . ?
O1 Cl O2A 51.4(13) . . ?
O2 Cl O1A 71.2(11) . . ?
O3 Cl O1A 75.6(10) . . ?
O4A Cl O1A 109.3(4) . . ?
O3A Cl O1A 109.1(4) . . ?
O1 Cl O1A 72.0(10) . . ?
O2A Cl O1A 108.9(4) . . ?
O2 Cl O4 108.1(4) . . ?
O3 Cl O4 106.6(4) . . ?
O4A Cl O4 72.3(11) . . ?
O3A Cl O4 71.6(11) . . ?
O1 Cl O4 106.5(4) . . ?
O2A Cl O4 68.8(10) . . ?
O1A Cl O4 177.7(10) . . ?
C1C N C1B 113.6(6) . . ?
C1C N C1A 113.8(6) . . ?
C1B N C1A 111.7(6) . . ?
C2A N1A C3A 105.9(8) . . ?
C2A N1A Hg 120.7(6) . . ?
C3A N1A Hg 130.6(6) . . ?
C4A N2A C2A 107.0(8) . . ?
C4A N2A C5A 126.8(9) . . ?
C2A N2A C5A 126.1(10) . . ?
C2B N1B C3B 106.7(6) . . ?
C2B N1B Hg 126.1(5) . . ?
C3B N1B Hg 126.4(5) . . ?
C2B N2B C4B 107.3(7) . . ?
C2B N2B C5B 126.5(8) . . ?
C4B N2B C5B 126.1(8) . . ?
C2C N1C C3C 105.0(6) . . ?
C2C N1C Hg 123.3(5) . . ?
C3C N1C Hg 131.7(5) . . ?
C2C N2C C4C 106.1(7) . . ?
C2C N2C C5C 127.1(8) . . ?
C4C N2C C5C 126.8(8) . . ?
C2A C1A N 110.6(6) . . ?
N1A C2A N2A 110.7(8) . . ?
N1A C2A C1A 125.9(7) . . ?
N2A C2A C1A 123.4(8) . . ?
C4A C3A N1A 110.0(10) . . ?
N2A C4A C3A 106.5(9) . . ?
N C1B C2B 109.6(6) . . ?
N1B C2B N2B 110.3(7) . . ?
N1B C2B C1B 126.0(7) . . ?
N2B C2B C1B 123.7(7) . . ?
C4B C3B N1B 109.8(7) . . ?
C3B C4B N2B 105.9(7) . . ?
N C1C C2C 108.9(6) . . ?
N1C C2C N2C 111.7(7) . . ?
N1C C2C C1C 123.9(6) . . ?
N2C C2C C1C 124.4(7) . . ?
C4C C3C N1C 110.1(7) . . ?
C3C C4C N2C 107.1(7) . . ?

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
N1B Hg N1A C2A 27.1(6) . . . . ?
N1B Hg N1A C2A -152.9(6) 3_755 . . . ?
N1C Hg N1A C2A -71.2(6) . . . . ?
N1C Hg N1A C2A 108.8(6) 3_755 . . . ?
N1A Hg N1A C2A 98.3(8) 3_755 . . . ?
N1B Hg N1A C3A -130.8(8) . . . . ?
N1B Hg N1A C3A 49.2(8) 3_755 . . . ?
N1C Hg N1A C3A 131.0(8) . . . . ?
N1C Hg N1A C3A -49.0(8) 3_755 . . . ?
N1A Hg N1A C3A -59.5(7) 3_755 . . . ?
N1B Hg N1B C2B -131(100) 3_755 . . . ?
N1C Hg N1B C2B 32.7(6) . . . . ?
N1C Hg N1B C2B -147.3(6) 3_755 . . . ?
N1A Hg N1B C2B -68.3(6) . . . . ?
N1A Hg N1B C2B 111.7(6) 3_755 . . . ?
N1B Hg N1B C3B 61(100) 3_755 . . . ?
N1C Hg N1B C3B -135.5(6) . . . . ?
N1C Hg N1B C3B 44.5(6) 3_755 . . . ?
N1A Hg N1B C3B 123.4(6) . . . . ?
N1A Hg N1B C3B -56.6(6) 3_755 . . . ?
N1B Hg N1C C2C -74.1(6) . . . . ?
N1B Hg N1C C2C 105.9(6) 3_755 . . . ?
N1C Hg N1C C2C 140(62) 3_755 . . . ?
N1A Hg N1C C2C 27.6(6) . . . . ?
N1A Hg N1C C2C -152.4(6) 3_755 . . . ?
N1B Hg N1C C3C 107.1(7) . . . . ?
N1B Hg N1C C3C -72.9(7) 3_755 . . . ?
N1C Hg N1C C3C -39(63) 3_755 . . . ?
N1A Hg N1C C3C -151.2(7) . . . . ?
N1A Hg N1C C3C 28.8(7) 3_755 . . . ?
C1C N C1A C2A 79.9(8) . . . . ?
C1B N C1A C2A -149.8(6) . . . . ?
C3A N1A C2A N2A -0.2(10) . . . . ?
Hg N1A C2A N2A -162.8(5) . . . . ?
C3A N1A C2A C1A 176.4(8) . . . . ?
Hg N1A C2A C1A 13.7(11) . . . . ?
C4A N2A C2A N1A 0.7(10) . . . . ?
C5A N2A C2A N1A 178.6(9) . . . . ?
C4A N2A C2A C1A -175.9(8) . . . . ?
C5A N2A C2A C1A 2.0(14) . . . . ?
N C1A C2A N1A 20.8(11) . . . . ?
N C1A C2A N2A -163.1(7) . . . . ?
C2A N1A C3A C4A -0.5(10) . . . . ?
Hg N1A C3A C4A 159.8(6) . . . . ?
C2A N2A C4A C3A -1.0(10) . . . . ?
C5A N2A C4A C3A -178.8(10) . . . . ?
N1A C3A C4A N2A 0.9(11) . . . . ?
C1C N C1B C2B -147.2(6) . . . . ?
C1A N C1B C2B 82.4(8) . . . . ?
C3B N1B C2B N2B -0.6(8) . . . . ?
Hg N1B C2B N2B -170.7(4) . . . . ?
C3B N1B C2B C1B 178.0(8) . . . . ?
Hg N1B C2B C1B 7.9(11) . . . . ?
C4B N2B C2B N1B 0.4(9) . . . . ?
C5B N2B C2B N1B -178.3(8) . . . . ?
C4B N2B C2B C1B -178.2(8) . . . . ?
C5B N2B C2B C1B 3.1(13) . . . . ?
N C1B C2B N1B 25.1(11) . . . . ?
N C1B C2B N2B -156.5(7) . . . . ?
C2B N1B C3B C4B 0.6(10) . . . . ?
Hg N1B C3B C4B 170.7(6) . . . . ?
N1B C3B C4B N2B -0.3(10) . . . . ?
C2B N2B C4B C3B 0.0(10) . . . . ?
C5B N2B C4B C3B 178.6(9) . . . . ?
C1B N C1C C2C 69.1(8) . . . . ?
C1A N C1C C2C -161.6(6) . . . . ?
C3C N1C C2C N2C -1.0(9) . . . . ?
Hg N1C C2C N2C 180.0(5) . . . . ?
C3C N1C C2C C1C -178.1(7) . . . . ?
Hg N1C C2C C1C 2.9(10) . . . . ?
C4C N2C C2C N1C 0.6(9) . . . . ?
C5C N2C C2C N1C -179.3(10) . . . . ?
C4C N2C C2C C1C 177.7(8) . . . . ?
C5C N2C C2C C1C -2.3(14) . . . . ?
N C1C C2C N1C 32.5(11) . . . . ?
N C1C C2C N2C -144.2(7) . . . . ?
C2C N1C C3C C4C 1.0(10) . . . . ?
Hg N1C C3C C4C 179.9(6) . . . . ?
N1C C3C C4C N2C -0.6(11) . . . . ?
C2C N2C C4C C3C 0.0(10) . . . . ?
C5C N2C C4C C3C 180.0(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.684
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.124

#===END

data_(2)
_database_code_CSD               200561

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         [Hg(TMIMA)NCCH3](ClO4)2
_chemical_formula_sum            'C17 H24 Cl2 Hg N8 O8'
_chemical_formula_weight         739.93

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   12.3849(8)
_cell_length_b                   12.3849(8)
_cell_length_c                   57.736(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7669.4(9)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    40
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      12.46

_exptl_crystal_description       biprism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.59
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4320
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_type   SHELXA
_exptl_absorpt_correction_T_min  0.2332
_exptl_absorpt_correction_T_max  0.6950
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      293(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4058
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.50
_reflns_number_total             1972
_reflns_number_gt                1107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0556P)^2^+5.6265P] 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       0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1972
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.004

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
Hg Hg 0.6667 0.3333 0.486751(6) 0.0721(2) Uani 1 3 d S . .
Cl1 Cl 0.3375(2) 0.3333 0.5833 0.0808(7) Uani 1 2 d S . .
Cl2 Cl 0.6667 0.3333 0.34161(14) 0.092(2) Uani 0.50 3 d SP . .
O11 O 0.2288(10) 0.3333 0.5833 0.211(9) Uani 0.70 2 d SP . .
O12 O 0.4494(11) 0.4176(13) 0.5872(4) 0.188(6) Uani 0.62 1 d P . .
O13 O 0.382(2) 0.4029(19) 0.6065(3) 0.177(7) Uani 0.52 1 d P . .
O14 O 0.2716(16) 0.2455(19) 0.6001(2) 0.223(10) Uani 0.59 1 d P . .
O21 O 0.7677(12) 0.3592(15) 0.3490(2) 0.173(6) Uani 0.59 1 d P . .
N N 0.6667 0.3333 0.53250(15) 0.0514(16) Uani 1 3 d S . .
N1 N 0.6574(4) 0.4971(5) 0.49862(8) 0.0594(12) Uani 1 1 d . . .
N2 N 0.6663(5) 0.6287(5) 0.52491(11) 0.0762(16) Uani 1 1 d . . .
N11 N 0.6667 0.3333 0.44754(19) 0.087(3) Uani 1 3 d S . .
C1 C 0.6183(6) 0.4155(6) 0.53932(11) 0.0716(18) Uani 1 1 d . . .
H1A H 0.6540 0.4547 0.5541 0.059(15) Uiso 1 1 calc R . .
H1B H 0.5284 0.3672 0.5410 0.13(3) Uiso 1 1 calc R . .
C2 C 0.6528(5) 0.5150(5) 0.52066(11) 0.0618(14) Uani 1 1 d . . .
C3 C 0.6674(10) 0.6817(9) 0.54784(16) 0.111(3) Uani 1 1 d . . .
H3A H 0.6018 0.6194 0.5572 0.15(5) Uiso 1 1 calc R . .
H3B H 0.6547 0.7517 0.5460 0.16(4) Uiso 1 1 calc R . .
H3C H 0.7463 0.7086 0.5552 0.13(3) Uiso 1 1 calc R . .
C4 C 0.6809(7) 0.6836(7) 0.50368(14) 0.086(2) Uani 1 1 d . . .
H4A H 0.6924 0.7626 0.5009 0.11(3) Uiso 1 1 calc R . .
C5 C 0.6758(5) 0.6044(8) 0.48793(14) 0.077(2) Uani 1 1 d . . .
H5A H 0.6834 0.6186 0.4720 0.07(2) Uiso 1 1 calc R . .
C11 C 0.6667 0.3333 0.42883(18) 0.071(3) Uani 1 3 d S . .
C12 C 0.6667 0.3333 0.4033(2) 0.096(4) Uani 1 3 d S . .
H121 H 0.673(9) 0.420(7) 0.3927(15) 0.13(3) Uiso 1 1 d . . .

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
Hg 0.0837(3) 0.0837(3) 0.0488(2) 0.000 0.000 0.04187(13)
Cl1 0.0790(11) 0.112(2) 0.0625(13) 0.0089(14) 0.0044(7) 0.0558(11)
Cl2 0.0743(19) 0.0743(19) 0.128(7) 0.000 0.000 0.0372(10)
O11 0.098(7) 0.26(2) 0.33(3) -0.06(2) -0.031(10) 0.130(11)
O12 0.088(8) 0.142(11) 0.290(19) -0.037(15) -0.009(11) 0.026(8)
O13 0.28(2) 0.177(17) 0.100(10) -0.020(10) -0.023(12) 0.130(18)
O14 0.175(16) 0.235(19) 0.108(10) 0.042(11) 0.047(9) -0.010(14)
O21 0.115(9) 0.216(14) 0.166(11) -0.025(12) 0.033(9) 0.067(11)
N 0.049(2) 0.049(2) 0.055(4) 0.000 0.000 0.0247(12)
N1 0.058(3) 0.064(3) 0.059(3) 0.009(2) 0.001(2) 0.032(3)
N2 0.059(3) 0.063(3) 0.118(5) -0.014(3) -0.004(3) 0.039(3)
N11 0.099(5) 0.099(5) 0.064(7) 0.000 0.000 0.049(2)
C1 0.083(5) 0.078(4) 0.064(3) -0.006(3) 0.002(3) 0.047(4)
C2 0.047(3) 0.057(3) 0.085(4) -0.008(3) -0.008(3) 0.029(3)
C3 0.114(8) 0.095(6) 0.137(7) -0.047(6) -0.013(7) 0.061(6)
C4 0.082(5) 0.070(5) 0.117(6) 0.029(5) 0.016(5) 0.048(4)
C5 0.059(4) 0.091(6) 0.093(5) 0.021(4) 0.005(3) 0.047(4)
C11 0.081(4) 0.081(4) 0.052(6) 0.000 0.000 0.040(2)
C12 0.118(7) 0.118(7) 0.051(6) 0.000 0.000 0.059(3)

_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
Hg N1 2.198(5) 3_665 ?
Hg N1 2.198(5) 2_655 ?
Hg N1 2.198(5) . ?
Hg N11 2.264(11) . ?
Hg N 2.642(8) . ?
Cl1 O12 1.270(13) . ?
Cl1 O12 1.270(12) 17 ?
Cl1 O11 1.346(13) . ?
Cl1 O14 1.376(13) . ?
Cl1 O14 1.376(13) 17 ?
Cl1 O13 1.535(16) . ?
Cl1 O13 1.535(15) 17 ?
Cl2 Cl2 0.956(16) 31_655 ?
Cl2 O21 1.204(14) . ?
Cl2 O21 1.204(14) 3_665 ?
Cl2 O21 1.204(14) 2_655 ?
Cl2 O21 1.783(15) 31_655 ?
Cl2 O21 1.783(15) 33_545 ?
Cl2 O21 1.783(15) 32 ?
O11 O14 1.72(2) . ?
O11 O14 1.72(2) 17 ?
O12 O13 1.348(18) . ?
O12 O14 1.65(2) 17 ?
O13 O14 1.77(2) . ?
O14 O12 1.65(2) 17 ?
O21 Cl2 1.783(15) 31_655 ?
N C1 1.469(7) 3_665 ?
N C1 1.469(7) 2_655 ?
N C1 1.469(7) . ?
N1 C2 1.298(6) . ?
N1 C5 1.377(8) . ?
N2 C2 1.354(7) . ?
N2 C4 1.369(9) . ?
N2 C3 1.475(9) . ?
N11 C11 1.080(12) . ?
C1 C2 1.529(8) . ?
C4 C5 1.316(9) . ?
C11 C12 1.474(16) . ?

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 Hg N1 110.75(11) 3_665 2_655 ?
N1 Hg N1 110.75(11) 3_665 . ?
N1 Hg N1 110.75(11) 2_655 . ?
N1 Hg N11 108.16(11) 3_665 . ?
N1 Hg N11 108.16(11) 2_655 . ?
N1 Hg N11 108.16(11) . . ?
N1 Hg N 71.84(11) 3_665 . ?
N1 Hg N 71.84(11) 2_655 . ?
N1 Hg N 71.84(11) . . ?
N11 Hg N 180.000(2) . . ?
O12 Cl1 O12 94.3(13) . 17 ?
O12 Cl1 O11 132.9(7) . . ?
O12 Cl1 O11 132.9(7) 17 . ?
O12 Cl1 O14 119.8(12) . . ?
O12 Cl1 O14 76.8(11) 17 . ?
O11 Cl1 O14 78.6(10) . . ?
O12 Cl1 O14 76.8(11) . 17 ?
O12 Cl1 O14 119.8(12) 17 17 ?
O11 Cl1 O14 78.6(9) . 17 ?
O14 Cl1 O14 157.2(19) . 17 ?
O12 Cl1 O13 56.5(9) . . ?
O12 Cl1 O13 116.6(12) 17 . ?
O11 Cl1 O13 94.4(8) . . ?
O14 Cl1 O13 74.8(9) . . ?
O14 Cl1 O13 107.1(9) 17 . ?
O12 Cl1 O13 116.6(12) . 17 ?
O12 Cl1 O13 56.5(9) 17 17 ?
O11 Cl1 O13 94.4(9) . 17 ?
O14 Cl1 O13 107.1(9) . 17 ?
O14 Cl1 O13 74.8(9) 17 17 ?
O13 Cl1 O13 171.2(17) . 17 ?
Cl2 Cl2 O21 110.8(8) 31_655 . ?
Cl2 Cl2 O21 110.8(8) 31_655 3_665 ?
O21 Cl2 O21 108.2(8) . 3_665 ?
Cl2 Cl2 O21 110.8(8) 31_655 2_655 ?
O21 Cl2 O21 108.2(8) . 2_655 ?
O21 Cl2 O21 108.2(8) 3_665 2_655 ?
Cl2 Cl2 O21 39.2(4) 31_655 31_655 ?
O21 Cl2 O21 149.9(7) . 31_655 ?
O21 Cl2 O21 88.8(8) 3_665 31_655 ?
O21 Cl2 O21 88.8(8) 2_655 31_655 ?
Cl2 Cl2 O21 39.2(4) 31_655 33_545 ?
O21 Cl2 O21 88.8(8) . 33_545 ?
O21 Cl2 O21 149.9(7) 3_665 33_545 ?
O21 Cl2 O21 88.8(8) 2_655 33_545 ?
O21 Cl2 O21 66.3(7) 31_655 33_545 ?
Cl2 Cl2 O21 39.2(4) 31_655 32 ?
O21 Cl2 O21 88.8(8) . 32 ?
O21 Cl2 O21 88.8(8) 3_665 32 ?
O21 Cl2 O21 149.9(7) 2_655 32 ?
O21 Cl2 O21 66.3(7) 31_655 32 ?
O21 Cl2 O21 66.3(7) 33_545 32 ?
Cl1 O11 O14 51.5(6) . . ?
Cl1 O11 O14 51.5(6) . 17 ?
O14 O11 O14 103.0(12) . 17 ?
Cl1 O12 O13 71.7(11) . . ?
Cl1 O12 O14 54.5(8) . 17 ?
O13 O12 O14 102.6(14) . 17 ?
O12 O13 Cl1 51.8(8) . . ?
O12 O13 O14 93.5(12) . . ?
Cl1 O13 O14 48.5(6) . . ?
Cl1 O14 O12 48.7(6) . 17 ?
Cl1 O14 O11 49.9(7) . . ?
O12 O14 O11 90.7(9) 17 . ?
Cl1 O14 O13 56.7(8) . . ?
O12 O14 O13 88.7(11) 17 . ?
O11 O14 O13 74.6(11) . . ?
Cl2 O21 Cl2 30.1(7) . 31_655 ?
C1 N C1 113.1(3) 3_665 2_655 ?
C1 N C1 113.1(3) 3_665 . ?
C1 N C1 113.1(3) 2_655 . ?
C1 N Hg 105.5(4) 3_665 . ?
C1 N Hg 105.5(4) 2_655 . ?
C1 N Hg 105.5(4) . . ?
C2 N1 C5 105.9(6) . . ?
C2 N1 Hg 119.4(4) . . ?
C5 N1 Hg 133.7(5) . . ?
C2 N2 C4 105.7(6) . . ?
C2 N2 C3 126.5(7) . . ?
C4 N2 C3 127.8(7) . . ?
C11 N11 Hg 180.000(2) . . ?
N C1 C2 108.9(5) . . ?
N1 C2 N2 111.3(6) . . ?
N1 C2 C1 124.9(5) . . ?
N2 C2 C1 123.3(6) . . ?
C5 C4 N2 107.7(7) . . ?
C4 C5 N1 109.4(7) . . ?
N11 C11 C12 180.000(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.104

#===END

data_(3)
_database_code_CSD               200562

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         [Hg(TMIMA)Cl]2(HgCl4)
_chemical_formula_sum            'C30 H42 Cl6 Hg3 N14'
_chemical_formula_weight         1413.25

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbna

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z'
'x-1/2, y, -z-1/2'

_cell_length_a                   9.093(3)
_cell_length_b                   15.381(4)
_cell_length_c                   30.119(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4213(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    168(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2648
_exptl_absorpt_coefficient_mu    11.329
_exptl_absorpt_correction_type   Shelxa
_exptl_absorpt_correction_T_min  0.4606
_exptl_absorpt_correction_T_max  0.8238
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      168(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            11864
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         28.33
_reflns_number_total             4771
_reflns_number_gt                3107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0382P)^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     SHELXL
_refine_ls_extinction_coef       0.00031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4771
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

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 0.99034(4) 0.01852(2) 0.696873(10) 0.02670(11) Uani 1 1 d . . .
Hg2 Hg 0.21331(5) 0.2500 0.5000 0.02617(14) Uani 1 2 d S . .
Cl Cl 1.0889(3) 0.05062(16) 0.76982(6) 0.0360(6) Uani 1 1 d . . .
Cl1 Cl 0.0476(4) 0.3072(2) 0.44231(9) 0.0715(10) Uani 1 1 d . . .
Cl2 Cl 0.3782(2) 0.37138(15) 0.52343(7) 0.0348(6) Uani 1 1 d . . .
N N 0.8542(7) -0.0404(4) 0.62078(19) 0.0182(15) Uani 1 1 d . . .
N1A N 0.8788(8) -0.1121(4) 0.7076(2) 0.0273(17) Uani 1 1 d . . .
N2A N 0.7596(9) -0.2314(5) 0.6913(2) 0.037(2) Uani 1 1 d . . .
N1B N 0.8674(7) 0.1256(4) 0.6620(2) 0.0221(16) Uani 1 1 d . . .
N2B N 0.7120(8) 0.1819(4) 0.6140(2) 0.0300(17) Uani 1 1 d . . .
N1C N 1.1595(7) -0.0153(4) 0.6410(2) 0.0226(15) Uani 1 1 d . . .
N2C N 1.2249(7) -0.0500(4) 0.57316(19) 0.0227(15) Uani 1 1 d . . .
C1A C 0.8150(10) -0.1311(6) 0.6266(3) 0.034(2) Uani 1 1 d . . .
H1AA H 0.8872 -0.1683 0.6109 0.040 Uiso 1 1 calc R . .
H1AB H 0.7168 -0.1419 0.6135 0.040 Uiso 1 1 calc R . .
C2A C 0.8129(9) -0.1546(6) 0.6754(3) 0.029(2) Uani 1 1 d . . .
C3A C 0.8661(12) -0.1618(7) 0.7459(3) 0.048(3) Uani 1 1 d . . .
H3AA H 0.9025 -0.1468 0.7745 0.057 Uiso 1 1 calc R . .
C4A C 0.7931(12) -0.2351(6) 0.7354(3) 0.049(3) Uani 1 1 d . . .
H4AA H 0.7692 -0.2811 0.7552 0.059 Uiso 1 1 calc R . .
C5A C 0.6847(12) -0.2974(7) 0.6642(4) 0.063(3) Uani 1 1 d . . .
H5AA H 0.7408 -0.3076 0.6369 0.095 Uiso 1 1 calc R . .
H5AB H 0.5858 -0.2770 0.6567 0.095 Uiso 1 1 calc R . .
H5AC H 0.6776 -0.3518 0.6811 0.095 Uiso 1 1 calc R . .
C1B C 0.7258(9) 0.0170(6) 0.6169(3) 0.030(2) Uani 1 1 d . . .
H1BA H 0.6459 -0.0038 0.6365 0.035 Uiso 1 1 calc R . .
H1BB H 0.6891 0.0167 0.5859 0.035 Uiso 1 1 calc R . .
C2B C 0.7702(9) 0.1085(5) 0.6300(3) 0.0239(19) Uani 1 1 d . . .
C3B C 0.8695(10) 0.2145(6) 0.6665(3) 0.030(2) Uani 1 1 d . . .
H3BA H 0.9278 0.2463 0.6871 0.036 Uiso 1 1 calc R . .
C4B C 0.7733(10) 0.2495(6) 0.6365(3) 0.036(2) Uani 1 1 d . . .
H4BA H 0.7531 0.3095 0.6322 0.043 Uiso 1 1 calc R . .
C5B C 0.6103(12) 0.1897(7) 0.5752(3) 0.053(3) Uani 1 1 d . . .
H5BA H 0.5297 0.1479 0.5784 0.079 Uiso 1 1 calc R . .
H5BB H 0.6644 0.1776 0.5477 0.079 Uiso 1 1 calc R . .
H5BC H 0.5701 0.2488 0.5740 0.079 Uiso 1 1 calc R . .
C1C C 0.9563(9) -0.0265(6) 0.5835(3) 0.031(2) Uani 1 1 d . . .
H1CA H 0.9396 0.0317 0.5704 0.037 Uiso 1 1 calc R . .
H1CB H 0.9387 -0.0707 0.5602 0.037 Uiso 1 1 calc R . .
C2C C 1.1103(8) -0.0332(5) 0.5998(2) 0.0221(19) Uani 1 1 d . . .
C3C C 1.3100(9) -0.0204(5) 0.6391(3) 0.0263(19) Uani 1 1 d . . .
H3CA H 1.3751 -0.0113 0.6633 0.032 Uiso 1 1 calc R . .
C4C C 1.3512(9) -0.0408(5) 0.5967(2) 0.0238(19) Uani 1 1 d . . .
H4CA H 1.4488 -0.0472 0.5858 0.029 Uiso 1 1 calc R . .
C5C C 1.2178(10) -0.0697(7) 0.5255(2) 0.040(3) Uani 1 1 d . . .
H5CA H 1.1509 -0.1187 0.5206 0.059 Uiso 1 1 calc R . .
H5CB H 1.3161 -0.0848 0.5147 0.059 Uiso 1 1 calc R . .
H5CC H 1.1816 -0.0186 0.5094 0.059 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 0.0356(2) 0.0284(2) 0.01608(14) -0.00224(13) -0.00354(15) -0.00094(18)
Hg2 0.0260(2) 0.0275(3) 0.0250(2) -0.0050(2) 0.000 0.000
Cl 0.0461(14) 0.0437(15) 0.0183(10) 0.0001(9) -0.0082(9) -0.0058(12)
Cl1 0.094(2) 0.065(2) 0.0555(17) -0.0235(15) -0.0460(16) 0.0478(18)
Cl2 0.0351(13) 0.0333(14) 0.0361(12) -0.0081(10) -0.0009(10) -0.0098(11)
N 0.021(4) 0.016(4) 0.017(3) 0.003(3) -0.002(3) -0.003(3)
N1A 0.041(4) 0.018(4) 0.023(4) 0.010(3) 0.008(3) 0.000(3)
N2A 0.050(5) 0.019(5) 0.041(5) -0.004(3) 0.013(4) -0.003(4)
N1B 0.030(4) 0.014(4) 0.023(4) 0.001(3) 0.007(3) 0.002(3)
N2B 0.046(5) 0.019(4) 0.025(4) 0.006(3) 0.007(3) 0.008(4)
N1C 0.030(4) 0.019(4) 0.019(3) 0.000(3) 0.000(3) 0.002(3)
N2C 0.028(4) 0.023(4) 0.018(3) -0.003(3) 0.001(3) 0.004(3)
C1A 0.039(6) 0.029(6) 0.033(5) 0.003(4) -0.005(4) -0.005(5)
C2A 0.038(5) 0.019(5) 0.031(5) 0.002(4) 0.007(4) -0.002(4)
C3A 0.076(8) 0.046(7) 0.022(5) 0.009(5) 0.008(5) 0.013(6)
C4A 0.079(8) 0.021(6) 0.047(6) 0.014(5) 0.024(6) 0.001(6)
C5A 0.077(9) 0.032(7) 0.081(9) -0.002(6) 0.007(7) -0.033(6)
C1B 0.024(5) 0.036(6) 0.029(5) 0.002(4) 0.003(4) -0.002(5)
C2B 0.026(5) 0.021(5) 0.025(4) 0.000(4) 0.005(3) 0.003(4)
C3B 0.035(5) 0.022(6) 0.032(5) -0.010(4) 0.011(4) -0.004(4)
C4B 0.050(6) 0.016(5) 0.040(5) -0.006(4) 0.009(4) 0.011(5)
C5B 0.065(8) 0.054(8) 0.039(6) 0.002(5) -0.016(5) 0.027(6)
C1C 0.029(5) 0.043(6) 0.020(4) -0.002(4) -0.001(3) 0.000(4)
C2C 0.024(4) 0.032(6) 0.010(4) -0.004(4) 0.002(3) 0.000(4)
C3C 0.020(4) 0.024(5) 0.035(5) -0.003(4) -0.008(4) -0.005(4)
C4C 0.021(4) 0.022(5) 0.028(4) 0.002(4) 0.003(3) 0.000(4)
C5C 0.039(5) 0.066(7) 0.013(4) -0.011(4) 0.003(4) -0.004(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 N1B 2.250(6) . ?
Hg1 N1A 2.273(7) . ?
Hg1 N1C 2.340(6) . ?
Hg1 Cl 2.424(2) . ?
Hg2 Cl1 2.463(2) 3_556 ?
Hg2 Cl1 2.463(2) . ?
Hg2 Cl2 2.497(2) . ?
Hg2 Cl2 2.497(2) 3_556 ?
N C1A 1.451(10) . ?
N C1B 1.469(10) . ?
N C1C 1.472(9) . ?
N1A C2A 1.316(10) . ?
N1A C3A 1.388(10) . ?
N2A C2A 1.363(10) . ?
N2A C4A 1.366(12) . ?
N2A C5A 1.469(12) . ?
N1B C2B 1.334(10) . ?
N1B C3B 1.375(10) . ?
N2B C2B 1.336(10) . ?
N2B C4B 1.361(11) . ?
N2B C5B 1.495(10) . ?
N1C C2C 1.346(9) . ?
N1C C3C 1.372(10) . ?
N2C C2C 1.341(9) . ?
N2C C4C 1.357(10) . ?
N2C C5C 1.468(9) . ?
C1A C2A 1.514(11) . ?
C3A C4A 1.346(13) . ?
C1B C2B 1.516(11) . ?
C3B C4B 1.369(12) . ?
C1C C2C 1.488(11) . ?
C3C C4C 1.368(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
N1B Hg1 N1A 119.4(2) . . ?
N1B Hg1 N1C 98.8(2) . . ?
N1A Hg1 N1C 101.5(2) . . ?
N1B Hg1 Cl 117.25(17) . . ?
N1A Hg1 Cl 102.46(17) . . ?
N1C Hg1 Cl 117.04(17) . . ?
Cl1 Hg2 Cl1 104.54(18) 3_556 . ?
Cl1 Hg2 Cl2 115.81(8) 3_556 . ?
Cl1 Hg2 Cl2 107.45(10) . . ?
Cl1 Hg2 Cl2 107.45(10) 3_556 3_556 ?
Cl1 Hg2 Cl2 115.81(8) . 3_556 ?
Cl2 Hg2 Cl2 106.16(11) . 3_556 ?
C1A N C1B 113.2(6) . . ?
C1A N C1C 112.7(7) . . ?
C1B N C1C 110.7(6) . . ?
C2A N1A C3A 107.5(8) . . ?
C2A N1A Hg1 122.5(5) . . ?
C3A N1A Hg1 130.0(7) . . ?
C2A N2A C4A 107.4(8) . . ?
C2A N2A C5A 124.7(8) . . ?
C4A N2A C5A 127.9(8) . . ?
C2B N1B C3B 106.1(7) . . ?
C2B N1B Hg1 121.5(5) . . ?
C3B N1B Hg1 132.4(6) . . ?
C2B N2B C4B 107.7(7) . . ?
C2B N2B C5B 126.5(8) . . ?
C4B N2B C5B 125.5(7) . . ?
C2C N1C C3C 106.4(6) . . ?
C2C N1C Hg1 119.3(5) . . ?
C3C N1C Hg1 134.3(5) . . ?
C2C N2C C4C 109.0(6) . . ?
C2C N2C C5C 126.2(7) . . ?
C4C N2C C5C 124.7(7) . . ?
N C1A C2A 110.4(7) . . ?
N1A C2A N2A 109.5(8) . . ?
N1A C2A C1A 126.3(8) . . ?
N2A C2A C1A 123.5(8) . . ?
C4A C3A N1A 107.9(9) . . ?
C3A C4A N2A 107.7(8) . . ?
N C1B C2B 109.0(6) . . ?
N1B C2B N2B 110.9(7) . . ?
N1B C2B C1B 123.2(7) . . ?
N2B C2B C1B 125.8(7) . . ?
C4B C3B N1B 108.4(8) . . ?
N2B C4B C3B 106.9(8) . . ?
N C1C C2C 109.4(6) . . ?
N2C C2C N1C 109.4(7) . . ?
N2C C2C C1C 123.2(6) . . ?
N1C C2C C1C 127.1(7) . . ?
C4C C3C N1C 109.0(7) . . ?
N2C C4C C3C 106.2(7) . . ?

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
N1B Hg1 N1A C2A 50.1(7) . . . . ?
N1C Hg1 N1A C2A -57.1(7) . . . . ?
Cl Hg1 N1A C2A -178.4(6) . . . . ?
N1B Hg1 N1A C3A -130.5(7) . . . . ?
N1C Hg1 N1A C3A 122.3(8) . . . . ?
Cl Hg1 N1A C3A 1.0(8) . . . . ?
N1A Hg1 N1B C2B -32.9(7) . . . . ?
N1C Hg1 N1B C2B 75.7(6) . . . . ?
Cl Hg1 N1B C2B -157.6(5) . . . . ?
N1A Hg1 N1B C3B 147.0(7) . . . . ?
N1C Hg1 N1B C3B -104.4(7) . . . . ?
Cl Hg1 N1B C3B 22.3(7) . . . . ?
N1B Hg1 N1C C2C -52.8(6) . . . . ?
N1A Hg1 N1C C2C 69.8(6) . . . . ?
Cl Hg1 N1C C2C -179.6(5) . . . . ?
N1B Hg1 N1C C3C 125.5(8) . . . . ?
N1A Hg1 N1C C3C -111.9(8) . . . . ?
Cl Hg1 N1C C3C -1.3(8) . . . . ?
C1B N C1A C2A -94.9(8) . . . . ?
C1C N C1A C2A 138.6(7) . . . . ?
C3A N1A C2A N2A -1.0(10) . . . . ?
Hg1 N1A C2A N2A 178.5(5) . . . . ?
C3A N1A C2A C1A -171.8(9) . . . . ?
Hg1 N1A C2A C1A 7.7(12) . . . . ?
C4A N2A C2A N1A 0.8(10) . . . . ?
C5A N2A C2A N1A -177.4(8) . . . . ?
C4A N2A C2A C1A 171.9(9) . . . . ?
C5A N2A C2A C1A -6.3(14) . . . . ?
N C1A C2A N1A -20.2(12) . . . . ?
N C1A C2A N2A 170.2(8) . . . . ?
C2A N1A C3A C4A 0.8(11) . . . . ?
Hg1 N1A C3A C4A -178.6(6) . . . . ?
N1A C3A C4A N2A -0.3(12) . . . . ?
C2A N2A C4A C3A -0.3(11) . . . . ?
C5A N2A C4A C3A 177.9(9) . . . . ?
C1A N C1B C2B 156.7(6) . . . . ?
C1C N C1B C2B -75.6(8) . . . . ?
C3B N1B C2B N2B 0.5(9) . . . . ?
Hg1 N1B C2B N2B -179.6(5) . . . . ?
C3B N1B C2B C1B -175.2(7) . . . . ?
Hg1 N1B C2B C1B 4.8(10) . . . . ?
C4B N2B C2B N1B -0.2(9) . . . . ?
C5B N2B C2B N1B 173.8(8) . . . . ?
C4B N2B C2B C1B 175.4(7) . . . . ?
C5B N2B C2B C1B -10.6(13) . . . . ?
N C1B C2B N1B -35.4(10) . . . . ?
N C1B C2B N2B 149.5(7) . . . . ?
C2B N1B C3B C4B -0.6(9) . . . . ?
Hg1 N1B C3B C4B 179.5(5) . . . . ?
C2B N2B C4B C3B -0.2(9) . . . . ?
C5B N2B C4B C3B -174.3(8) . . . . ?
N1B C3B C4B N2B 0.5(10) . . . . ?
C1A N C1C C2C -89.8(8) . . . . ?
C1B N C1C C2C 142.4(7) . . . . ?
C4C N2C C2C N1C -1.7(10) . . . . ?
C5C N2C C2C N1C -178.0(8) . . . . ?
C4C N2C C2C C1C 172.2(8) . . . . ?
C5C N2C C2C C1C -4.1(14) . . . . ?
C3C N1C C2C N2C 0.8(9) . . . . ?
Hg1 N1C C2C N2C 179.5(5) . . . . ?
C3C N1C C2C C1C -172.8(9) . . . . ?
Hg1 N1C C2C C1C 6.0(12) . . . . ?
N C1C C2C N2C 159.0(8) . . . . ?
N C1C C2C N1C -28.3(12) . . . . ?
C2C N1C C3C C4C 0.4(9) . . . . ?
Hg1 N1C C3C C4C -178.1(6) . . . . ?
C2C N2C C4C C3C 1.9(9) . . . . ?
C5C N2C C4C C3C 178.2(8) . . . . ?
N1C C3C C4C N2C -1.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.909
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.186