# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_new

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H52 Cl Hg2 N8, Cl, 12(O)'
_chemical_formula_sum            'C36 H52 Cl2 Hg2 N8 O12'
_chemical_formula_weight         1260.93

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.1044(5)
_cell_length_b                   18.7022(8)
_cell_length_c                   26.5462(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.448(2)
_cell_angle_gamma                90
_cell_volume                     4962.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7753
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.20

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    6.348
_shelx_estimated_absorpt_T_min   0.176
_shelx_estimated_absorpt_T_max   0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_T_max  0.215
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14135
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             4350
_reflns_number_gt                3684
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 2013)'


_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+57.3439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5937(8) 0.1388(4) 0.6309(3) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.5438 0.1832 0.6267 0.057 Uiso 1 1 calc R U . . .
H1B H 0.5358 0.1026 0.6421 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6318(9) 0.1166(5) 0.5797(3) 0.051(2) Uani 1 1 d . . . . .
H2A H 0.5510 0.1114 0.5552 0.061 Uiso 1 1 calc R U . . .
H2B H 0.6853 0.1541 0.5675 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7944(9) 0.0438(5) 0.5438(3) 0.051(2) Uani 1 1 d . . . . .
H3A H 0.7464 0.0590 0.5112 0.061 Uiso 1 1 calc R U . . .
H3B H 0.8192 -0.0060 0.5406 0.061 Uiso 1 1 calc R U . . .
C4 C 0.9195(9) 0.0880(5) 0.5562(3) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.9728 0.0830 0.5289 0.061 Uiso 1 1 calc R U . . .
H4B H 0.8946 0.1379 0.5579 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6187(8) -0.0131(5) 0.5832(3) 0.046(2) Uani 1 1 d . . . . .
H5A H 0.5861 -0.0272 0.5484 0.056 Uiso 1 1 calc R U . . .
H5B H 0.5419 0.0001 0.5992 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6879(9) -0.0762(4) 0.6112(3) 0.047(2) Uani 1 1 d . . . . .
H6A H 0.6248 -0.1154 0.6106 0.056 Uiso 1 1 calc R U . . .
H6B H 0.7605 -0.0918 0.5937 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7734(8) 0.2199(4) 0.6692(3) 0.045(2) Uani 1 1 d . . . . .
H7A H 0.7076 0.2563 0.6736 0.054 Uiso 1 1 calc R U . . .
H7B H 0.8030 0.2276 0.6365 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8908(8) 0.2264(4) 0.7110(3) 0.0356(17) Uani 1 1 d . . . . .
C9 C 1.0205(8) 0.2275(4) 0.7002(3) 0.0421(19) Uani 1 1 d . . . . .
H9 H 1.0354 0.2278 0.6664 0.051 Uiso 1 1 calc R U . . .
C10 C 1.1275(8) 0.2282(4) 0.7386(3) 0.0413(19) Uani 1 1 d . . . . .
H10 H 1.2139 0.2300 0.7305 0.050 Uiso 1 1 calc R U . . .
C11 C 1.0937(9) 0.0084(5) 0.5987(3) 0.050(2) Uani 1 1 d . . . . .
H11A H 1.1549 0.0227 0.5756 0.060 Uiso 1 1 calc R U . . .
H11B H 1.0426 -0.0323 0.5838 0.060 Uiso 1 1 calc R U . . .
C12 C 1.1721(8) -0.0127(4) 0.6495(3) 0.0401(19) Uani 1 1 d . . . . .
C13 C 1.1473(9) -0.0775(4) 0.6717(3) 0.045(2) Uani 1 1 d . . . . .
H13 H 1.0867 -0.1096 0.6543 0.054 Uiso 1 1 calc R U . . .
C14 C 1.2127(9) -0.0943(4) 0.7195(3) 0.048(2) Uani 1 1 d . . . . .
H14 H 1.1975 -0.1385 0.7336 0.057 Uiso 1 1 calc R U . . .
C15 C 1.2623(7) 0.0340(4) 0.6761(3) 0.043(2) Uani 1 1 d . . . . .
H15 H 1.2815 0.0771 0.6614 0.051 Uiso 1 1 calc R U . . .
C16 C 1.3242(7) 0.0173(4) 0.7245(3) 0.0414(19) Uani 1 1 d . . . . .
H16 H 1.3830 0.0498 0.7424 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6396(9) -0.0637(5) 0.6994(3) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.6013 -0.1113 0.6979 0.058 Uiso 1 1 calc R U . . .
H17B H 0.5681 -0.0300 0.6884 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6999(8) -0.0471(4) 0.7533(3) 0.0398(18) Uani 1 1 d . . . . .
Cl1 Cl 1.0000 0.04803(16) 0.7500 0.0419(6) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 0.19385(18) 0.7500 0.0592(9) Uani 1 2 d S T P . .
Hg1 Hg 0.85395(3) 0.05103(2) 0.66473(2) 0.03534(14) Uani 1 1 d . . . . .
N1 N 0.7117(6) 0.1484(3) 0.6702(2) 0.0347(14) Uani 1 1 d . . . . .
N2 N 0.7066(6) 0.0498(3) 0.5824(2) 0.0392(15) Uani 1 1 d . . . . .
N3 N 1.0029(6) 0.0676(3) 0.6053(2) 0.0393(15) Uani 1 1 d . . . . .
N4 N 0.7415(7) -0.0596(3) 0.6644(3) 0.0371(15) Uani 1 1 d . . . . .
O1 O 0.9777(7) 0.8233(4) 0.5618(2) 0.070(2) Uani 1 1 d . . . . .
O2 O 0.8754(7) 0.7931(3) 0.6615(3) 0.0662(19) Uani 1 1 d . . . . .
O3 O 0.1980(7) 0.1985(3) 0.5977(2) 0.0596(17) Uani 1 1 d . . . . .
O4 O 0.2777(9) 0.1353(5) 0.5112(3) 0.093(3) Uani 1 1 d . . . . .
O5 O 0.4604(14) 0.2214(6) 0.4732(4) 0.191(7) Uani 1 1 d . . . . .
O6 O 0.7456(13) 0.2992(8) 0.5408(5) 0.196(7) Uani 1 1 d . . . . .
H1N H 0.677(6) 0.142(3) 0.700(3) 0.016(16) Uiso 1 1 d . . . . .
H4N H 0.801(8) -0.087(4) 0.678(3) 0.03(2) Uiso 1 1 d . . . . .


_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 1.476(10) . ?
C1 C2 1.523(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.457(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.455(11) . ?
C3 C4 1.506(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.493(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.476(10) . ?
C5 C6 1.510(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.469(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.477(10) . ?
C7 C8 1.506(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.376(10) 2_756 ?
C8 C9 1.383(11) . ?
C9 C10 1.374(12) . ?
C9 H9 0.9300 . ?
C10 C8 1.375(10) 2_756 ?
C10 H10 0.9300 . ?
C11 N3 1.465(10) . ?
C11 C12 1.512(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C15 1.380(12) . ?
C12 C13 1.388(12) . ?
C13 C14 1.378(12) . ?
C13 H13 0.9300 . ?
C14 C18 1.377(11) 2_756 ?
C14 H14 0.9300 . ?
C15 C16 1.380(12) . ?
C15 H15 0.9300 . ?
C16 C18 1.377(11) 2_756 ?
C16 H16 0.9300 . ?
C17 N4 1.485(10) . ?
C17 C18 1.503(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C14 1.377(11) 2_756 ?
C18 C16 1.377(11) 2_756 ?
Cl1 Hg1 2.5145(3) 2_756 ?
Cl1 Hg1 2.5145(3) . ?
Hg1 N1 2.338(6) . ?
Hg1 N3 2.356(6) . ?
Hg1 N4 2.359(6) . ?
Hg1 N2 2.457(6) . ?
N1 H1N 0.91(6) . ?
N4 H4N 0.83(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
N1 C1 C2 112.3(7) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 112.8(7) . . ?
N2 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 112.5(7) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 113.5(7) . . ?
N3 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N2 C5 C6 113.2(7) . . ?
N2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 C5 112.8(7) . . ?
N4 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 110.4(6) . . ?
N1 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C9 118.0(7) 2_756 . ?
C10 C8 C7 120.9(7) 2_756 . ?
C9 C8 C7 121.0(7) . . ?
C10 C9 C8 120.7(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C8 121.2(7) . 2_756 ?
C9 C10 H10 119.4 . . ?
C8 C10 H10 119.4 2_756 . ?
N3 C11 C12 110.2(6) . . ?
N3 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C15 C12 C13 118.8(8) . . ?
C15 C12 C11 120.9(8) . . ?
C13 C12 C11 120.2(8) . . ?
C14 C13 C12 119.9(8) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C18 C14 C13 121.4(8) 2_756 . ?
C18 C14 H14 119.3 2_756 . ?
C13 C14 H14 119.3 . . ?
C12 C15 C16 120.6(7) . . ?
C12 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C18 C16 C15 120.8(8) 2_756 . ?
C18 C16 H16 119.6 2_756 . ?
C15 C16 H16 119.6 . . ?
N4 C17 C18 111.3(7) . . ?
N4 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C14 C18 C16 118.4(8) 2_756 2_756 ?
C14 C18 C17 120.4(8) 2_756 . ?
C16 C18 C17 121.1(8) 2_756 . ?
Hg1 Cl1 Hg1 177.45(14) 2_756 . ?
N1 Hg1 N3 113.5(2) . . ?
N1 Hg1 N4 112.5(2) . . ?
N3 Hg1 N4 117.9(2) . . ?
N1 Hg1 N2 76.4(2) . . ?
N3 Hg1 N2 76.6(2) . . ?
N4 Hg1 N2 76.1(2) . . ?
N1 Hg1 Cl1 104.29(17) . . ?
N3 Hg1 Cl1 104.94(16) . . ?
N4 Hg1 Cl1 101.67(19) . . ?
N2 Hg1 Cl1 177.74(16) . . ?
C1 N1 C7 113.5(6) . . ?
C1 N1 Hg1 107.6(4) . . ?
C7 N1 Hg1 116.1(5) . . ?
C1 N1 H1N 103(4) . . ?
C7 N1 H1N 111(4) . . ?
Hg1 N1 H1N 105(4) . . ?
C3 N2 C2 113.4(7) . . ?
C3 N2 C5 112.3(7) . . ?
C2 N2 C5 112.0(7) . . ?
C3 N2 Hg1 105.9(5) . . ?
C2 N2 Hg1 106.1(5) . . ?
C5 N2 Hg1 106.4(5) . . ?
C11 N3 C4 111.8(6) . . ?
C11 N3 Hg1 117.0(5) . . ?
C4 N3 Hg1 106.5(5) . . ?
C6 N4 C17 113.4(7) . . ?
C6 N4 Hg1 107.3(5) . . ?
C17 N4 Hg1 114.9(5) . . ?
C6 N4 H4N 115(5) . . ?
C17 N4 H4N 103(5) . . ?
Hg1 N4 H4N 103(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 N2 59.2(10) . . . . ?
N2 C3 C4 N3 60.1(10) . . . . ?
N2 C5 C6 N4 58.3(10) . . . . ?
N1 C7 C8 C10 -68.8(9) . . . 2_756 ?
N1 C7 C8 C9 108.3(8) . . . . ?
C10 C8 C9 C10 2.0(10) 2_756 . . . ?
C7 C8 C9 C10 -175.3(7) . . . . ?
C8 C9 C10 C8 1.3(11) . . . 2_756 ?
N3 C11 C12 C15 -65.1(9) . . . . ?
N3 C11 C12 C13 110.3(8) . . . . ?
C15 C12 C13 C14 -0.2(11) . . . . ?
C11 C12 C13 C14 -175.7(7) . . . . ?
C12 C13 C14 C18 1.9(12) . . . 2_756 ?
C13 C12 C15 C16 -1.6(11) . . . . ?
C11 C12 C15 C16 173.9(7) . . . . ?
C12 C15 C16 C18 1.7(11) . . . 2_756 ?
N4 C17 C18 C14 -70.2(9) . . . 2_756 ?
N4 C17 C18 C16 105.8(8) . . . 2_756 ?
C2 C1 N1 C7 84.5(8) . . . . ?
C2 C1 N1 Hg1 -45.3(8) . . . . ?
C8 C7 N1 C1 178.7(6) . . . . ?
C8 C7 N1 Hg1 -56.0(8) . . . . ?
C4 C3 N2 C2 76.4(9) . . . . ?
C4 C3 N2 C5 -155.4(7) . . . . ?
C4 C3 N2 Hg1 -39.6(8) . . . . ?
C1 C2 N2 C3 -153.2(7) . . . . ?
C1 C2 N2 C5 78.4(9) . . . . ?
C1 C2 N2 Hg1 -37.4(8) . . . . ?
C6 C5 N2 C3 80.0(9) . . . . ?
C6 C5 N2 C2 -151.0(7) . . . . ?
C6 C5 N2 Hg1 -35.4(8) . . . . ?
C12 C11 N3 C4 -177.7(7) . . . . ?
C12 C11 N3 Hg1 -54.5(8) . . . . ?
C3 C4 N3 C11 85.3(9) . . . . ?
C3 C4 N3 Hg1 -43.6(8) . . . . ?
C5 C6 N4 C17 82.0(9) . . . . ?
C5 C6 N4 Hg1 -46.1(8) . . . . ?
C18 C17 N4 C6 179.4(7) . . . . ?
C18 C17 N4 Hg1 -56.6(8) . . . . ?

_refine_diff_density_max         1.613
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.142

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 785896'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_new

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C27 H36 Cl Hg N4), Cl, 2(H2 O)'
_chemical_formula_sum            'C54 H76 Cl3 Hg2 N8 O2'
_chemical_formula_weight         1376.76

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   16.052(9)
_cell_length_b                   21.298(12)
_cell_length_c                   8.932(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.10(2)
_cell_angle_gamma                90
_cell_volume                     3015(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3955
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      22.15

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             1366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    5.262
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_process_details   'SADABS (BRuker,2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15883
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.602
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             5040
_reflns_number_gt                2762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 2013)'


_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1917P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5040
_refine_ls_number_parameters     279
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.3047
_refine_ls_wR_factor_gt          0.2432
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2768(13) 0.4728(8) 0.150(2) 0.098(4) Uani 1 1 d G . . . .
C2 C 0.3584(11) 0.4571(8) 0.129(2) 0.098(4) Uani 1 1 d G . . . .
H2 H 0.4035 0.4822 0.1711 0.117 Uiso 1 1 calc R U . . .
C3 C 0.3724(10) 0.4039(9) 0.047(2) 0.098(4) Uani 1 1 d G . . . .
H3 H 0.4270 0.3934 0.0333 0.117 Uiso 1 1 calc R U . . .
C4 C 0.3050(12) 0.3664(7) -0.016(2) 0.098(4) Uani 1 1 d G . . . .
H4 H 0.3144 0.3308 -0.0708 0.117 Uiso 1 1 calc R U . . .
C5 C 0.2234(11) 0.3820(8) 0.005(2) 0.098(4) Uani 1 1 d G U . . .
H5 H 0.1783 0.3569 -0.0370 0.117 Uiso 1 1 calc R U . . .
C6 C 0.2094(10) 0.4352(9) 0.087(2) 0.098(4) Uani 1 1 d G . . . .
H6 H 0.1548 0.4457 0.1008 0.117 Uiso 1 1 calc R U . . .
C7 C 0.2584(15) 0.5314(10) 0.227(3) 0.056(6) Uani 1 1 d . . . . .
H7A H 0.1980 0.5340 0.2253 0.067 Uiso 1 1 calc R U . . .
H7B H 0.2747 0.5666 0.1695 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2712(13) 0.4903(8) 0.486(2) 0.045(5) Uani 1 1 d . . . . .
H8A H 0.2101 0.4880 0.4668 0.054 Uiso 1 1 calc R U . . .
H8B H 0.2935 0.4495 0.4653 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3001(13) 0.5079(8) 0.643(3) 0.048(6) Uani 1 1 d . . . . .
H9A H 0.3611 0.5114 0.6580 0.057 Uiso 1 1 calc R U . . .
H9B H 0.2865 0.4738 0.7074 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1824(12) 0.5588(9) 0.735(2) 0.044(5) Uani 1 1 d . . . . .
H10A H 0.1871 0.5481 0.8414 0.052 Uiso 1 1 calc R U . . .
H10B H 0.1567 0.5234 0.6766 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1252(13) 0.6159(9) 0.702(3) 0.050(6) Uani 1 1 d . . . . .
H11A H 0.0708 0.6072 0.7319 0.060 Uiso 1 1 calc R U . . .
H11B H 0.1500 0.6514 0.7611 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0688(12) 0.6897(9) 0.512(3) 0.061(7) Uani 1 1 d . . . . .
H12A H 0.0722 0.7022 0.4083 0.073 Uiso 1 1 calc R U . . .
H12B H 0.0958 0.7222 0.5788 0.073 Uiso 1 1 calc R U . . .
C13 C -0.0250(12) 0.6847(8) 0.531(3) 0.045(5) Uani 1 1 d . . . . .
C14 C -0.0858(14) 0.6566(10) 0.433(4) 0.072(9) Uani 1 1 d . . . . .
H14 H -0.0710 0.6396 0.3452 0.087 Uiso 1 1 calc R U . . .
C15 C -0.1685(15) 0.6513(11) 0.454(3) 0.061(7) Uani 1 1 d . . . . .
H15 H -0.2082 0.6305 0.3847 0.074 Uiso 1 1 calc R U . . .
C16 C -0.1894(16) 0.6778(12) 0.581(4) 0.076(8) Uani 1 1 d . . . . .
H16 H -0.2449 0.6760 0.5989 0.091 Uiso 1 1 calc R U . . .
C17 C -0.1299(16) 0.7071(13) 0.683(3) 0.080(9) Uani 1 1 d . . . . .
H17 H -0.1452 0.7250 0.7701 0.096 Uiso 1 1 calc R U . . .
C18 C -0.0507(15) 0.7105(11) 0.661(4) 0.083(10) Uani 1 1 d . . . . .
H18 H -0.0111 0.7304 0.7327 0.099 Uiso 1 1 calc R U . . .
C19 C 0.3228(11) 0.6004(9) 0.817(2) 0.045(5) Uani 1 1 d . . . . .
H19A H 0.3492 0.5697 0.8895 0.054 Uiso 1 1 calc R U . . .
H19B H 0.2914 0.6295 0.8702 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3927(12) 0.6371(8) 0.749(2) 0.036(5) Uani 1 1 d . . . . .
H20A H 0.4300 0.6578 0.8302 0.043 Uiso 1 1 calc R U . . .
H20B H 0.4260 0.6078 0.7000 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4180(14) 0.7174(9) 0.559(3) 0.053(6) Uani 1 1 d . . . . .
H21A H 0.4509 0.6857 0.5168 0.064 Uiso 1 1 calc R U . . .
H21B H 0.3881 0.7414 0.4750 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4762(12) 0.7597(9) 0.653(2) 0.043(5) Uani 1 1 d . . . . .
C23 C 0.5550(13) 0.7393(10) 0.724(3) 0.065(7) Uani 1 1 d . . . . .
H23 H 0.5719 0.6983 0.7095 0.078 Uiso 1 1 calc R U . . .
C24 C 0.6100(16) 0.7799(14) 0.820(3) 0.082(9) Uani 1 1 d . . . . .
H24 H 0.6620 0.7658 0.8688 0.099 Uiso 1 1 calc R U . . .
C25 C 0.584(2) 0.8414(12) 0.837(3) 0.077(9) Uani 1 1 d . . . . .
H25 H 0.6195 0.8687 0.8986 0.092 Uiso 1 1 calc R U . . .
C26 C 0.5049(15) 0.8632(10) 0.765(3) 0.050(6) Uani 1 1 d . . . . .
H26 H 0.4887 0.9048 0.7742 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4537(13) 0.8220(10) 0.681(3) 0.057(6) Uani 1 1 d . . . . .
H27 H 0.3999 0.8355 0.6395 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2263(4) 0.7055(3) 0.2431(9) 0.075(2) Uani 1 1 d . . . . .
Hg1 Hg 0.24880(5) 0.63620(3) 0.47009(11) 0.0425(4) Uani 1 1 d . . . . .
N1 N 0.3006(9) 0.5380(7) 0.386(2) 0.042(4) Uani 1 1 d . . . . .
H1 H 0.3376 0.5663 0.4168 0.051 Uiso 1 1 calc R U . . .
N2 N 0.1142(9) 0.6310(6) 0.545(3) 0.048(5) Uani 1 1 d . . . . .
H2A H 0.1322 0.6080 0.4773 0.058 Uiso 1 1 calc R U . . .
N3 N 0.2648(8) 0.5685(6) 0.6990(18) 0.033(4) Uani 1 1 d . . . . .
N4 N 0.3541(9) 0.6847(7) 0.637(2) 0.051(5) Uani 1 1 d . . . . .
H4A H 0.3009 0.6926 0.6190 0.061 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5000 0.5000 0.5000 0.082(3) Uani 1 2 d S . P . .
O1 O 0.0392(12) 0.5154(8) 0.348(3) 0.054(6) Uani 1 1 d . . . . .
H2O H 0.026(12) 0.517(9) 0.274(19) 0.00(6) Uiso 1 1 d . . . . .
H1O H 0.067(10) 0.511(8) 0.41(2) 0.00(6) Uiso 1 1 d . . . . .


_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 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.48(2) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.48(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.46(3) . ?
C8 N1 1.48(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.52(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.42(2) . ?
C10 C11 1.52(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.43(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.45(2) . ?
C12 C13 1.55(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.34(3) . ?
C13 C18 1.40(3) . ?
C14 C15 1.37(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.36(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.32(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N3 1.46(2) . ?
C19 C20 1.57(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N4 1.49(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.46(3) . ?
C21 N4 1.50(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.39(3) . ?
C22 C27 1.41(3) . ?
C23 C24 1.42(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.39(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.41(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.34(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
Cl1 Hg1 2.487(6) . ?
Hg1 N4 2.313(18) . ?
Hg1 N2 2.362(15) . ?
Hg1 N1 2.412(15) . ?
Hg1 N3 2.483(15) . ?
N1 H1 0.8600 . ?
N2 H2A 0.8600 . ?
N4 H4A 0.8600 . ?
O1 H2O 0.66(16) . ?
O1 H1O 0.64(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
C2 C1 C6 120.0 . . ?
C2 C1 C7 121.7(16) . . ?
C6 C1 C7 118.2(16) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C1 C7 N1 115.8(18) . . ?
C1 C7 H7A 108.3 . . ?
N1 C7 H7A 108.3 . . ?
C1 C7 H7B 108.3 . . ?
N1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 N1 108.8(15) . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
N1 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 N3 116.9(17) . . ?
C8 C9 H9A 108.1 . . ?
N3 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
N3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
N3 C10 C11 113.2(16) . . ?
N3 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 C10 110.2(16) . . ?
N2 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N2 C12 C13 112.5(15) . . ?
N2 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 116(2) . . ?
C14 C13 C12 125(2) . . ?
C18 C13 C12 119(2) . . ?
C13 C14 C15 124(3) . . ?
C13 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C16 C15 C14 117(3) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C15 C16 C17 121(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 121(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 121(3) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
N3 C19 C20 111.6(16) . . ?
N3 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C19 110.7(15) . . ?
N4 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 N4 116.2(18) . . ?
C22 C21 H21A 108.2 . . ?
N4 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
N4 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C27 117(2) . . ?
C23 C22 C21 121.5(19) . . ?
C27 C22 C21 122(2) . . ?
C22 C23 C24 121(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118(3) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C26 122(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 118(2) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C26 C27 C22 124(2) . . ?
C26 C27 H27 117.9 . . ?
C22 C27 H27 117.9 . . ?
N4 Hg1 N2 116.5(6) . . ?
N4 Hg1 N1 109.6(5) . . ?
N2 Hg1 N1 115.0(5) . . ?
N4 Hg1 N3 76.1(5) . . ?
N2 Hg1 N3 73.7(6) . . ?
N1 Hg1 N3 75.9(5) . . ?
N4 Hg1 Cl1 104.9(4) . . ?
N2 Hg1 Cl1 103.7(5) . . ?
N1 Hg1 Cl1 105.9(5) . . ?
N3 Hg1 Cl1 177.4(3) . . ?
C8 N1 C7 111.8(16) . . ?
C8 N1 Hg1 104.5(11) . . ?
C7 N1 Hg1 104.7(11) . . ?
C8 N1 H1 124.1 . . ?
C7 N1 H1 124.1 . . ?
Hg1 N1 H1 63.3 . . ?
C11 N2 C12 111.9(18) . . ?
C11 N2 Hg1 108.2(12) . . ?
C12 N2 Hg1 110.7(12) . . ?
C11 N2 H2A 124.0 . . ?
C12 N2 H2A 124.0 . . ?
Hg1 N2 H2A 53.6 . . ?
C10 N3 C19 114.5(16) . . ?
C10 N3 C9 111.0(14) . . ?
C19 N3 C9 113.7(15) . . ?
C10 N3 Hg1 106.9(11) . . ?
C19 N3 Hg1 107.1(11) . . ?
C9 N3 Hg1 102.6(11) . . ?
C20 N4 C21 112.7(15) . . ?
C20 N4 Hg1 108.2(11) . . ?
C21 N4 Hg1 113.1(14) . . ?
C20 N4 H4A 123.6 . . ?
C21 N4 H4A 123.6 . . ?
Hg1 N4 H4A 50.5 . . ?
H2O O1 H1O 153(10) . . ?

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
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 -176(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 176(2) . . . . ?
C2 C1 C7 N1 -60(3) . . . . ?
C6 C1 C7 N1 123.9(18) . . . . ?
N1 C8 C9 N3 65(2) . . . . ?
N3 C10 C11 N2 61(2) . . . . ?
N2 C12 C13 C14 -76(3) . . . . ?
N2 C12 C13 C18 103(3) . . . . ?
C18 C13 C14 C15 -1(4) . . . . ?
C12 C13 C14 C15 178(2) . . . . ?
C13 C14 C15 C16 2(4) . . . . ?
C14 C15 C16 C17 -1(4) . . . . ?
C15 C16 C17 C18 0(5) . . . . ?
C16 C17 C18 C13 1(5) . . . . ?
C14 C13 C18 C17 0(4) . . . . ?
C12 C13 C18 C17 -180(2) . . . . ?
N3 C19 C20 N4 59.0(19) . . . . ?
N4 C21 C22 C23 94(2) . . . . ?
N4 C21 C22 C27 -83(2) . . . . ?
C27 C22 C23 C24 -1(3) . . . . ?
C21 C22 C23 C24 -178(2) . . . . ?
C22 C23 C24 C25 -1(4) . . . . ?
C23 C24 C25 C26 1(4) . . . . ?
C24 C25 C26 C27 2(4) . . . . ?
C25 C26 C27 C22 -5(3) . . . . ?
C23 C22 C27 C26 4(3) . . . . ?
C21 C22 C27 C26 -179(2) . . . . ?
C9 C8 N1 C7 -167.4(16) . . . . ?
C9 C8 N1 Hg1 -54.7(16) . . . . ?
C1 C7 N1 C8 -65(2) . . . . ?
C1 C7 N1 Hg1 -177.5(16) . . . . ?
C10 C11 N2 C12 -172.8(15) . . . . ?
C10 C11 N2 Hg1 -50.6(18) . . . . ?
C13 C12 N2 C11 -70(2) . . . . ?
C13 C12 N2 Hg1 169.5(16) . . . . ?
C11 C10 N3 C19 83(2) . . . . ?
C11 C10 N3 C9 -146.6(19) . . . . ?
C11 C10 N3 Hg1 -35(2) . . . . ?
C20 C19 N3 C10 -153.1(15) . . . . ?
C20 C19 N3 C9 77.9(19) . . . . ?
C20 C19 N3 Hg1 -34.7(16) . . . . ?
C8 C9 N3 C10 80(2) . . . . ?
C8 C9 N3 C19 -149.4(17) . . . . ?
C8 C9 N3 Hg1 -34.1(17) . . . . ?
C19 C20 N4 C21 -175.1(16) . . . . ?
C19 C20 N4 Hg1 -49.3(16) . . . . ?
C22 C21 N4 C20 -69(2) . . . . ?
C22 C21 N4 Hg1 167.9(14) . . . . ?

_refine_diff_density_max         2.552
_refine_diff_density_min         -4.815
_refine_diff_density_rms         0.315

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 966453'
