# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Ali Morsali'
_publ_contact_author_address     
;
Department of Chemistry
Tarbiat Modarres University
School of Sciences
Tehran
14155-4838
IRAN
;

_publ_contact_author_email       'MORSALI A@YAHOO.COM'

_publ_section_title              
;
Novel Rare Case of 2D + 1D = 2D Polycatenation Hg(II)
Coordination Polymer
;
loop_
_publ_author_name
'Ali Morsali'
'Ghodrat Mahmoudi'

# Attachment '260-G_07mz276m.cif'

data_07mz276m
_database_code_depnum_ccdc_archive 'CCDC 661152'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 Hg3 N12 S6'
_chemical_formula_weight         1307.69

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'
S S 0.1246 0.1234 '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                   11.6950(7)
_cell_length_b                   14.2219(8)
_cell_length_c                   22.1864(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4420(10)
_cell_angle_gamma                90.00
_cell_volume                     3603.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7822
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.47

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2412
_exptl_absorpt_coefficient_mu    13.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19797
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.28
_reflns_number_total             8835
_reflns_number_gt                7050
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

_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^)+(0.0505P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8835
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 1.0632(7) 0.5100(5) 0.2719(3) 0.0221(16) Uani 1 1 d . . .
C2 C 0.5864(6) 0.2967(5) 0.2007(3) 0.0202(15) Uani 1 1 d . . .
C3 C 0.8428(7) 0.2353(6) 0.3183(3) 0.0248(17) Uani 1 1 d . . .
H3 H 0.8626 0.2031 0.2845 0.030 Uiso 1 1 calc R . .
C4 C 0.8382(7) 0.1857(6) 0.3711(3) 0.0259(17) Uani 1 1 d . . .
H4 H 0.8544 0.1201 0.3738 0.031 Uiso 1 1 calc R . .
C5 C 0.8094(7) 0.2339(5) 0.4203(3) 0.0232(16) Uani 1 1 d . . .
H5 H 0.8074 0.2017 0.4576 0.028 Uiso 1 1 calc R . .
C6 C 0.7834(7) 0.3291(6) 0.4149(3) 0.0234(16) Uani 1 1 d . . .
C7 C 0.7908(6) 0.3737(5) 0.3599(3) 0.0186(15) Uani 1 1 d . . .
H7 H 0.7741 0.4391 0.3556 0.022 Uiso 1 1 calc R . .
C8 C 0.7502(7) 0.3847(5) 0.4657(3) 0.0226(16) Uani 1 1 d . . .
C9 C 0.7836(8) 0.3492(6) 0.5310(3) 0.0290(18) Uani 1 1 d . . .
H9A H 0.7863 0.4019 0.5597 0.044 Uiso 1 1 calc R . .
H9B H 0.8607 0.3191 0.5378 0.044 Uiso 1 1 calc R . .
H9C H 0.7253 0.3032 0.5381 0.044 Uiso 1 1 calc R . .
C10 C 0.5487(7) 0.5379(5) 0.2450(4) 0.0268(17) Uani 1 1 d . . .
C11 C 0.0994(7) 0.2919(5) 0.2040(3) 0.0219(15) Uani 1 1 d . . .
C12 C 0.4730(7) 0.2635(5) 0.3666(3) 0.0236(16) Uani 1 1 d . . .
H12 H 0.4917 0.2310 0.3326 0.028 Uiso 1 1 calc R . .
C13 C 0.5061(8) 0.2252(6) 0.4249(4) 0.0297(18) Uani 1 1 d . . .
H13 H 0.5456 0.1664 0.4304 0.036 Uiso 1 1 calc R . .
C14 C 0.4822(7) 0.2720(5) 0.4750(4) 0.0265(17) Uani 1 1 d . . .
H14 H 0.5045 0.2461 0.5153 0.032 Uiso 1 1 calc R . .
C15 C 0.4244(6) 0.3583(5) 0.4655(3) 0.0200(15) Uani 1 1 d . . .
C16 C 0.3934(7) 0.3924(5) 0.4052(3) 0.0213(15) Uani 1 1 d . . .
H16 H 0.3553 0.4516 0.3984 0.026 Uiso 1 1 calc R . .
C17 C 0.3958(7) 0.4143(5) 0.5179(4) 0.0245(17) Uani 1 1 d . . .
C18 C 0.4373(8) 0.3779(6) 0.5814(3) 0.0308(19) Uani 1 1 d . . .
H18A H 0.4027 0.4150 0.6102 0.046 Uiso 1 1 calc R . .
H18B H 0.5228 0.3825 0.5930 0.046 Uiso 1 1 calc R . .
H18C H 0.4138 0.3119 0.5831 0.046 Uiso 1 1 calc R . .
C19 C 0.9948(6) 0.4381(5) 0.0685(3) 0.0189(14) Uani 1 1 d . . .
C20 C 0.4861(7) 0.5215(5) -0.0784(3) 0.0208(15) Uani 1 1 d . . .
C21 C 0.8185(7) 0.6859(5) 0.0999(3) 0.0224(16) Uani 1 1 d . . .
H21 H 0.7929 0.6387 0.1242 0.027 Uiso 1 1 calc R . .
C22 C 0.8601(7) 0.7707(5) 0.1280(3) 0.0230(16) Uani 1 1 d . . .
H22 H 0.8647 0.7808 0.1708 0.028 Uiso 1 1 calc R . .
C23 C 0.8938(7) 0.8390(5) 0.0920(3) 0.0219(16) Uani 1 1 d . . .
H23 H 0.9207 0.8978 0.1098 0.026 Uiso 1 1 calc R . .
C24 C 0.8890(6) 0.8229(5) 0.0294(3) 0.0193(15) Uani 1 1 d . . .
C25 C 0.8480(6) 0.7369(5) 0.0058(3) 0.0212(15) Uani 1 1 d . . .
H25 H 0.8440 0.7250 -0.0368 0.025 Uiso 1 1 calc R . .
C26 C 0.9284(6) 0.8960(5) -0.0107(3) 0.0176(14) Uani 1 1 d . . .
C27 C 0.9027(7) 0.8806(6) -0.0791(3) 0.0252(17) Uani 1 1 d . . .
H27A H 0.9392 0.9308 -0.0987 0.038 Uiso 1 1 calc R . .
H27B H 0.8178 0.8815 -0.0952 0.038 Uiso 1 1 calc R . .
H27C H 0.9343 0.8197 -0.0881 0.038 Uiso 1 1 calc R . .
Hg1 Hg 0.82053(2) 0.40726(2) 0.216962(12) 0.02029(8) Uani 1 1 d . . .
Hg2 Hg 0.34223(3) 0.40281(2) 0.252875(12) 0.02116(8) Uani 1 1 d . . .
Hg3 Hg 0.74751(2) 0.52308(2) -0.002751(12) 0.02012(8) Uani 1 1 d . . .
N1 N 1.1586(6) 0.4839(5) 0.2897(3) 0.0294(15) Uani 1 1 d . . .
N2 N 0.5151(6) 0.2995(4) 0.2294(3) 0.0239(14) Uani 1 1 d . . .
N3 N 0.8203(5) 0.3278(4) 0.3132(3) 0.0206(13) Uani 1 1 d . . .
N4 N 0.6934(6) 0.4614(5) 0.4483(3) 0.0244(14) Uani 1 1 d . . .
N5 N 0.6412(7) 0.5251(5) 0.2378(4) 0.0400(19) Uani 1 1 d . . .
N6 N 0.0023(6) 0.3056(4) 0.2040(3) 0.0234(14) Uani 1 1 d . . .
N7 N 0.4151(6) 0.3454(4) 0.3566(3) 0.0215(13) Uani 1 1 d . . .
N8 N 0.3342(6) 0.4886(4) 0.5021(3) 0.0210(13) Uani 1 1 d . . .
N9 N 1.0904(6) 0.4557(5) 0.0697(3) 0.0296(16) Uani 1 1 d . . .
N10 N 0.4021(6) 0.4911(5) -0.0683(3) 0.0322(17) Uani 1 1 d . . .
N11 N 0.8134(5) 0.6685(4) 0.0401(3) 0.0193(13) Uani 1 1 d . . .
N12 N 0.9821(5) 0.9672(4) 0.0190(3) 0.0183(12) Uani 1 1 d . . .
S1 S 0.92628(18) 0.55114(14) 0.24850(10) 0.0281(4) Uani 1 1 d . . .
S2 S 0.68908(17) 0.29103(14) 0.15779(8) 0.0238(4) Uani 1 1 d . . .
S3 S 0.41315(17) 0.56212(15) 0.25549(9) 0.0258(4) Uani 1 1 d . . .
S4 S 0.23871(17) 0.26620(14) 0.20356(9) 0.0276(4) Uani 1 1 d . . .
S5 S 0.85616(17) 0.40982(13) 0.07021(8) 0.0212(4) Uani 1 1 d . . .
S6 S 0.60808(19) 0.56225(18) -0.09686(9) 0.0323(5) Uani 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
C1 0.025(4) 0.021(4) 0.022(3) -0.001(3) 0.009(3) 0.001(3)
C2 0.017(4) 0.020(4) 0.025(3) -0.001(3) 0.007(3) 0.000(3)
C3 0.025(4) 0.025(4) 0.024(3) -0.003(3) 0.004(3) 0.001(3)
C4 0.033(5) 0.017(4) 0.030(4) 0.002(3) 0.011(3) 0.002(3)
C5 0.028(4) 0.021(4) 0.022(3) 0.004(3) 0.009(3) -0.003(3)
C6 0.020(4) 0.031(5) 0.019(3) -0.002(3) 0.002(3) -0.002(3)
C7 0.021(4) 0.018(4) 0.017(3) -0.002(3) 0.003(3) 0.000(3)
C8 0.023(4) 0.022(4) 0.022(3) 0.004(3) 0.004(3) 0.001(3)
C9 0.038(5) 0.032(5) 0.021(3) 0.009(3) 0.016(3) 0.003(4)
C10 0.026(4) 0.022(4) 0.033(4) 0.002(3) 0.007(3) -0.005(3)
C11 0.020(4) 0.021(4) 0.024(3) -0.002(3) 0.003(3) -0.001(3)
C12 0.024(4) 0.022(4) 0.026(4) -0.005(3) 0.009(3) -0.002(3)
C13 0.033(5) 0.024(5) 0.035(4) 0.002(3) 0.012(4) 0.003(4)
C14 0.030(5) 0.023(4) 0.027(4) 0.005(3) 0.008(3) -0.001(3)
C15 0.011(3) 0.019(4) 0.029(4) -0.001(3) 0.002(3) -0.001(3)
C16 0.019(4) 0.021(4) 0.026(4) 0.000(3) 0.010(3) 0.003(3)
C17 0.018(4) 0.026(5) 0.032(4) -0.009(3) 0.011(3) -0.010(3)
C18 0.031(5) 0.038(5) 0.023(4) -0.001(3) 0.004(3) 0.014(4)
C19 0.017(4) 0.019(4) 0.023(3) 0.003(3) 0.009(3) 0.005(3)
C20 0.018(4) 0.025(4) 0.020(3) 0.007(3) 0.005(3) 0.007(3)
C21 0.025(4) 0.019(4) 0.023(3) 0.007(3) 0.004(3) 0.004(3)
C22 0.034(5) 0.020(4) 0.017(3) 0.000(3) 0.010(3) -0.008(3)
C23 0.026(4) 0.018(4) 0.023(3) -0.004(3) 0.008(3) 0.004(3)
C24 0.019(4) 0.013(4) 0.026(3) 0.000(3) 0.007(3) -0.004(3)
C25 0.019(4) 0.021(4) 0.024(3) 0.002(3) 0.007(3) -0.004(3)
C26 0.015(3) 0.015(4) 0.024(3) 0.000(3) 0.006(3) 0.001(3)
C27 0.033(5) 0.023(4) 0.018(3) -0.005(3) 0.002(3) -0.008(3)
Hg1 0.01818(15) 0.02226(17) 0.02174(14) -0.00004(10) 0.00719(11) -0.00254(11)
Hg2 0.01838(15) 0.02299(17) 0.02342(14) -0.00409(11) 0.00745(11) -0.00305(11)
Hg3 0.01663(14) 0.01909(16) 0.02539(14) 0.00071(11) 0.00617(11) -0.00201(11)
N1 0.022(4) 0.031(4) 0.037(4) -0.006(3) 0.010(3) -0.006(3)
N2 0.018(3) 0.023(4) 0.034(3) 0.000(3) 0.011(3) -0.002(3)
N3 0.020(3) 0.023(4) 0.020(3) 0.001(2) 0.006(2) 0.002(3)
N4 0.026(4) 0.030(4) 0.019(3) -0.007(3) 0.008(3) -0.004(3)
N5 0.026(4) 0.030(5) 0.068(6) -0.011(4) 0.020(4) -0.004(3)
N6 0.021(3) 0.019(4) 0.029(3) 0.000(3) 0.002(3) -0.003(3)
N7 0.023(3) 0.019(4) 0.024(3) 0.001(2) 0.008(3) -0.002(3)
N8 0.024(3) 0.023(4) 0.018(3) -0.001(2) 0.007(2) 0.004(3)
N9 0.026(4) 0.035(4) 0.031(3) 0.010(3) 0.012(3) 0.003(3)
N10 0.017(3) 0.055(5) 0.025(3) 0.007(3) 0.007(3) 0.011(3)
N11 0.016(3) 0.020(3) 0.021(3) 0.000(2) 0.002(2) 0.000(2)
N12 0.022(3) 0.012(3) 0.022(3) -0.002(2) 0.004(2) -0.004(2)
S1 0.0240(10) 0.0197(10) 0.0379(10) -0.0036(8) 0.0011(8) 0.0011(8)
S2 0.0223(10) 0.0291(11) 0.0224(8) -0.0051(7) 0.0098(7) -0.0062(8)
S3 0.0229(10) 0.0198(10) 0.0349(10) -0.0051(8) 0.0067(8) 0.0006(8)
S4 0.0166(9) 0.0280(11) 0.0381(10) -0.0150(8) 0.0057(8) -0.0014(8)
S5 0.0200(9) 0.0229(10) 0.0221(8) 0.0045(7) 0.0080(7) -0.0032(7)
S6 0.0215(10) 0.0521(14) 0.0236(9) 0.0091(9) 0.0057(8) -0.0082(9)

_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 1.161(10) . ?
C1 S1 1.679(8) . ?
C2 N2 1.154(9) . ?
C2 S2 1.687(7) . ?
C3 N3 1.341(9) . ?
C3 C4 1.379(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(10) . ?
C6 C8 1.494(10) . ?
C7 N3 1.331(9) . ?
C7 H7 0.9500 . ?
C8 N4 1.291(10) . ?
C8 C9 1.505(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.141(11) . ?
C10 S3 1.688(9) . ?
C11 N6 1.152(10) . ?
C11 S4 1.671(8) . ?
C12 N7 1.341(10) . ?
C12 C13 1.380(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(10) . ?
C15 C17 1.506(10) . ?
C16 N7 1.338(9) . ?
C16 H16 0.9500 . ?
C17 N8 1.285(10) . ?
C17 C18 1.481(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N9 1.141(10) . ?
C19 S5 1.678(7) . ?
C20 N10 1.139(10) . ?
C20 S6 1.670(8) . ?
C21 N11 1.339(9) . ?
C21 C22 1.396(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(10) . ?
C24 C26 1.502(10) . ?
C25 N11 1.350(9) . ?
C25 H25 0.9500 . ?
C26 N12 1.295(9) . ?
C26 C27 1.499(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Hg1 S1 2.415(2) . ?
Hg1 N3 2.417(6) . ?
Hg1 S2 2.4392(19) . ?
Hg1 N6 2.638(7) 1_655 ?
Hg1 S5 3.3706(18) . ?
Hg2 S3 2.409(2) . ?
Hg2 N7 2.418(6) . ?
Hg2 S4 2.4221(19) . ?
Hg2 N2 2.641(6) . ?
Hg3 N11 2.336(6) . ?
Hg3 S6 2.421(2) . ?
Hg3 S5 2.4378(19) . ?
Hg3 N10 2.603(7) 3_665 ?
Hg3 N9 2.665(7) 3_765 ?
N4 N8 1.405(8) 3_666 ?
N6 Hg1 2.638(7) 1_455 ?
N8 N4 1.405(8) 3_666 ?
N9 Hg3 2.665(7) 3_765 ?
N10 Hg3 2.603(7) 3_665 ?
N12 N12 1.383(11) 3_775 ?

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 S1 177.6(7) . . ?
N2 C2 S2 178.9(7) . . ?
N3 C3 C4 122.1(7) . . ?
N3 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 117.7(7) . . ?
C5 C6 C8 122.7(7) . . ?
C7 C6 C8 119.6(7) . . ?
N3 C7 C6 122.2(7) . . ?
N3 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
N4 C8 C6 115.0(6) . . ?
N4 C8 C9 125.5(7) . . ?
C6 C8 C9 119.5(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 S3 177.4(8) . . ?
N6 C11 S4 177.1(7) . . ?
N7 C12 C13 121.8(7) . . ?
N7 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 120.1(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 118.6(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 117.9(7) . . ?
C16 C15 C17 120.2(7) . . ?
C14 C15 C17 121.9(7) . . ?
N7 C16 C15 123.0(7) . . ?
N7 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
N8 C17 C18 126.7(7) . . ?
N8 C17 C15 115.3(7) . . ?
C18 C17 C15 117.9(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N9 C19 S5 177.2(7) . . ?
N10 C20 S6 176.7(8) . . ?
N11 C21 C22 122.7(7) . . ?
N11 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 118.0(6) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 117.3(7) . . ?
C25 C24 C26 121.1(6) . . ?
C23 C24 C26 121.6(7) . . ?
N11 C25 C24 123.3(7) . . ?
N11 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
N12 C26 C27 126.8(6) . . ?
N12 C26 C24 114.6(6) . . ?
C27 C26 C24 118.6(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 Hg1 N3 103.78(16) . . ?
S1 Hg1 S2 162.57(7) . . ?
N3 Hg1 S2 92.18(16) . . ?
S1 Hg1 N6 96.99(15) . 1_655 ?
N3 Hg1 N6 89.7(2) . 1_655 ?
S2 Hg1 N6 89.95(14) . 1_655 ?
S1 Hg1 S5 96.23(6) . . ?
N3 Hg1 S5 151.96(15) . . ?
S2 Hg1 S5 71.47(5) . . ?
N6 Hg1 S5 68.30(14) 1_655 . ?
S3 Hg2 N7 104.22(15) . . ?
S3 Hg2 S4 154.32(7) . . ?
N7 Hg2 S4 101.45(16) . . ?
S3 Hg2 N2 104.69(15) . . ?
N7 Hg2 N2 82.7(2) . . ?
S4 Hg2 N2 78.11(15) . . ?
N11 Hg3 S6 104.41(15) . . ?
N11 Hg3 S5 103.64(15) . . ?
S6 Hg3 S5 151.95(7) . . ?
N11 Hg3 N10 91.6(2) . 3_665 ?
S6 Hg3 N10 97.15(15) . 3_665 ?
S5 Hg3 N10 82.45(16) . 3_665 ?
N11 Hg3 N9 85.1(2) . 3_765 ?
S6 Hg3 N9 85.47(15) . 3_765 ?
S5 Hg3 N9 96.52(15) . 3_765 ?
N10 Hg3 N9 176.2(2) 3_665 3_765 ?
C2 N2 Hg2 143.5(6) . . ?
C7 N3 C3 119.7(6) . . ?
C7 N3 Hg1 120.5(5) . . ?
C3 N3 Hg1 119.7(5) . . ?
C8 N4 N8 112.6(6) . 3_666 ?
C11 N6 Hg1 155.5(6) . 1_455 ?
C16 N7 C12 118.5(6) . . ?
C16 N7 Hg2 120.7(5) . . ?
C12 N7 Hg2 120.8(5) . . ?
C17 N8 N4 114.3(6) . 3_666 ?
C19 N9 Hg3 145.5(6) . 3_765 ?
C20 N10 Hg3 150.4(6) . 3_665 ?
C21 N11 C25 118.0(6) . . ?
C21 N11 Hg3 120.5(5) . . ?
C25 N11 Hg3 121.5(5) . . ?
C26 N12 N12 113.3(7) . 3_775 ?
C1 S1 Hg1 100.9(3) . . ?
C2 S2 Hg1 96.1(3) . . ?
C10 S3 Hg2 97.7(3) . . ?
C11 S4 Hg2 102.4(3) . . ?
C19 S5 Hg3 101.2(3) . . ?
C19 S5 Hg1 110.2(2) . . ?
Hg3 S5 Hg1 119.56(7) . . ?
C20 S6 Hg3 99.3(3) . . ?

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
N3 C3 C4 C5 -0.1(12) . . . . ?
C3 C4 C5 C6 1.5(12) . . . . ?
C4 C5 C6 C7 -1.8(11) . . . . ?
C4 C5 C6 C8 179.2(8) . . . . ?
C5 C6 C7 N3 0.7(11) . . . . ?
C8 C6 C7 N3 179.8(7) . . . . ?
C5 C6 C8 N4 -158.6(8) . . . . ?
C7 C6 C8 N4 22.4(11) . . . . ?
C5 C6 C8 C9 21.2(11) . . . . ?
C7 C6 C8 C9 -157.8(7) . . . . ?
N7 C12 C13 C14 -1.4(13) . . . . ?
C12 C13 C14 C15 -0.1(12) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C13 C14 C15 C17 -179.5(7) . . . . ?
C14 C15 C16 N7 1.0(11) . . . . ?
C17 C15 C16 N7 -179.1(7) . . . . ?
C16 C15 C17 N8 5.6(10) . . . . ?
C14 C15 C17 N8 -174.6(7) . . . . ?
C16 C15 C17 C18 -176.2(7) . . . . ?
C14 C15 C17 C18 3.7(11) . . . . ?
N11 C21 C22 C23 1.7(12) . . . . ?
C21 C22 C23 C24 -1.4(12) . . . . ?
C22 C23 C24 C25 0.7(11) . . . . ?
C22 C23 C24 C26 -178.5(7) . . . . ?
C23 C24 C25 N11 -0.3(11) . . . . ?
C26 C24 C25 N11 178.9(7) . . . . ?
C25 C24 C26 N12 -169.4(7) . . . . ?
C23 C24 C26 N12 9.8(10) . . . . ?
C25 C24 C26 C27 10.8(11) . . . . ?
C23 C24 C26 C27 -170.1(7) . . . . ?
S3 Hg2 N2 C2 -39.6(10) . . . . ?
N7 Hg2 N2 C2 -142.4(10) . . . . ?
S4 Hg2 N2 C2 114.2(10) . . . . ?
C6 C7 N3 C3 0.7(11) . . . . ?
C6 C7 N3 Hg1 176.5(5) . . . . ?
C4 C3 N3 C7 -1.0(11) . . . . ?
C4 C3 N3 Hg1 -176.8(6) . . . . ?
S1 Hg1 N3 C7 48.0(6) . . . . ?
S2 Hg1 N3 C7 -124.9(6) . . . . ?
N6 Hg1 N3 C7 145.1(6) 1_655 . . . ?
S5 Hg1 N3 C7 -177.7(4) . . . . ?
S1 Hg1 N3 C3 -136.2(5) . . . . ?
S2 Hg1 N3 C3 50.8(5) . . . . ?
N6 Hg1 N3 C3 -39.1(6) 1_655 . . . ?
S5 Hg1 N3 C3 -1.9(8) . . . . ?
C6 C8 N4 N8 -179.2(6) . . . 3_666 ?
C9 C8 N4 N8 0.9(11) . . . 3_666 ?
C15 C16 N7 C12 -2.5(11) . . . . ?
C15 C16 N7 Hg2 174.2(5) . . . . ?
C13 C12 N7 C16 2.7(11) . . . . ?
C13 C12 N7 Hg2 -174.1(6) . . . . ?
S3 Hg2 N7 C16 54.0(6) . . . . ?
S4 Hg2 N7 C16 -126.4(5) . . . . ?
N2 Hg2 N7 C16 157.4(6) . . . . ?
S3 Hg2 N7 C12 -129.3(5) . . . . ?
S4 Hg2 N7 C12 50.3(6) . . . . ?
N2 Hg2 N7 C12 -26.0(6) . . . . ?
C18 C17 N8 N4 0.7(12) . . . 3_666 ?
C15 C17 N8 N4 178.8(6) . . . 3_666 ?
C22 C21 N11 C25 -1.2(11) . . . . ?
C22 C21 N11 Hg3 178.3(6) . . . . ?
C24 C25 N11 C21 0.5(11) . . . . ?
C24 C25 N11 Hg3 -179.0(6) . . . . ?
S6 Hg3 N11 C21 132.5(5) . . . . ?
S5 Hg3 N11 C21 -47.9(6) . . . . ?
N10 Hg3 N11 C21 34.7(6) 3_665 . . . ?
N9 Hg3 N11 C21 -143.4(6) 3_765 . . . ?
S6 Hg3 N11 C25 -48.0(6) . . . . ?
S5 Hg3 N11 C25 131.6(5) . . . . ?
N10 Hg3 N11 C25 -145.8(6) 3_665 . . . ?
N9 Hg3 N11 C25 36.1(6) 3_765 . . . ?
C27 C26 N12 N12 -0.5(12) . . . 3_775 ?
C24 C26 N12 N12 179.6(7) . . . 3_775 ?
N3 Hg1 S1 C1 71.8(3) . . . . ?
S2 Hg1 S1 C1 -132.4(3) . . . . ?
N6 Hg1 S1 C1 -19.6(3) 1_655 . . . ?
S5 Hg1 S1 C1 -88.4(3) . . . . ?
S1 Hg1 S2 C2 -104.9(3) . . . . ?
N3 Hg1 S2 C2 51.6(3) . . . . ?
N6 Hg1 S2 C2 141.3(3) 1_655 . . . ?
S5 Hg1 S2 C2 -151.6(3) . . . . ?
N7 Hg2 S3 C10 82.9(3) . . . . ?
S4 Hg2 S3 C10 -96.2(3) . . . . ?
N2 Hg2 S3 C10 -3.1(3) . . . . ?
S3 Hg2 S4 C11 -80.7(3) . . . . ?
N7 Hg2 S4 C11 100.2(3) . . . . ?
N2 Hg2 S4 C11 -179.9(3) . . . . ?
N11 Hg3 S5 C19 -59.4(3) . . . . ?
S6 Hg3 S5 C19 119.7(3) . . . . ?
N10 Hg3 S5 C19 -149.3(3) 3_665 . . . ?
N9 Hg3 S5 C19 27.1(3) 3_765 . . . ?
N11 Hg3 S5 Hg1 61.67(16) . . . . ?
S6 Hg3 S5 Hg1 -119.22(13) . . . . ?
N10 Hg3 S5 Hg1 -28.16(18) 3_665 . . . ?
N9 Hg3 S5 Hg1 148.18(17) 3_765 . . . ?
S1 Hg1 S5 C19 44.0(3) . . . . ?
N3 Hg1 S5 C19 -91.6(4) . . . . ?
S2 Hg1 S5 C19 -148.6(3) . . . . ?
N6 Hg1 S5 C19 -51.0(3) 1_655 . . . ?
S1 Hg1 S5 Hg3 -72.51(9) . . . . ?
N3 Hg1 S5 Hg3 151.9(3) . . . . ?
S2 Hg1 S5 Hg3 94.82(9) . . . . ?
N6 Hg1 S5 Hg3 -167.57(17) 1_655 . . . ?
N11 Hg3 S6 C20 -114.2(3) . . . . ?
S5 Hg3 S6 C20 66.7(3) . . . . ?
N10 Hg3 S6 C20 -20.7(3) 3_665 . . . ?
N9 Hg3 S6 C20 162.1(3) 3_765 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         3.154
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.283