#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/89/4068944.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4068944
loop_
_publ_author_name
'Baker, Murray V.'
'Brown, David H.'
'Haque, Rosenani A.'
'Simpson, Peter V.'
'Skelton, Brian W.'
'White, Allan H.'
'Williams, Charlotte C.'
_publ_section_title
;
 Mercury Complexes of N-Heterocyclic Carbenes Derived from
 Imidazolium-Linked Cyclophanes: Synthesis, Structure, and Reactivity
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3793
_journal_paper_doi               10.1021/om8011745
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C40 H60 Br4 Hg2 N12, 6(C2 H6 O1 S1)'
_chemical_formula_sum            'C52 H72 Br4 Hg2 N12 O6 S6'
_chemical_formula_weight         1874.4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-10-16T10:40:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.015(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.397(3)
_cell_length_b                   16.474(2)
_cell_length_c                   16.159(2)
_cell_measurement_reflns_used    7485
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     6897.5(14)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33770
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    6.998
_exptl_absorpt_correction_T_max  .67
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_refine_diff_density_max         3.636
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         8769
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0967P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.155
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                5690
_reflns_number_total             8769
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om8011745_si_001.cif
_cod_data_source_block           cw443v
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_database_code               4068944
loop_
_symmetry_equiv_pos_as_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'
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 0.285610(9) 0.084893(13) 0.034644(13) 0.03274(6) Uani 1 1 d . . .
Br1 Br 0.26364(3) -0.06979(3) -0.04427(4) 0.04174(16) Uani 1 1 d . . .
Br2 Br 0.36584(3) 0.00272(4) 0.16276(4) 0.04170(16) Uani 1 1 d . . .
C1 C 0.1549(3) 0.0347(4) 0.0097(4) 0.0482(19) Uani 1 1 d . . .
H1A H 0.1216 0.0098 0.0156 0.058 Uiso 1 1 calc R . .
H1B H 0.1764 -0.0083 -0.0088 0.058 Uiso 1 1 calc R . .
C11 C 0.1447(3) 0.0985(4) -0.0566(4) 0.0416(17) Uani 1 1 d . . .
N12 N 0.12921(19) 0.1723(3) -0.0343(3) 0.0389(13) Uani 1 1 d . . .
C13 C 0.1173(3) 0.2284(4) -0.0941(4) 0.0440(17) Uani 1 1 d . . .
C14 C 0.1187(3) 0.2135(5) -0.1787(4) 0.0495(19) Uani 1 1 d . . .
H14 H 0.1088 0.2543 -0.2202 0.059 Uiso 1 1 calc R . .
C15 C 0.1348(3) 0.1390(5) -0.2004(4) 0.061(2) Uani 1 1 d . . .
H15 H 0.1361 0.1274 -0.2576 0.073 Uiso 1 1 calc R . .
C16 C 0.1494(2) 0.0790(5) -0.1376(4) 0.0519(19) Uani 1 1 d . . .
H16 H 0.1618 0.0275 -0.1509 0.062 Uiso 1 1 calc R . .
C2 C 0.2847(2) 0.1438(3) 0.2426(3) 0.0378(16) Uani 1 1 d . . .
H2A H 0.3118 0.1438 0.2078 0.045 Uiso 1 1 calc R . .
H2B H 0.2965 0.108 0.2917 0.045 Uiso 1 1 calc R . .
N21 N 0.1807(2) 0.0647(3) 0.0921(3) 0.0363(13) Uani 1 1 d . . .
C22 C 0.2292(2) 0.0883(3) 0.1110(3) 0.0277(12) Uani 1 1 d . . .
N23 N 0.23732(19) 0.1111(3) 0.1931(3) 0.0323(12) Uani 1 1 d . . .
C24 C 0.1930(2) 0.1004(4) 0.2243(4) 0.0421(16) Uani 1 1 d . . .
H24 H 0.1885 0.1107 0.2803 0.05 Uiso 1 1 calc R . .
C25 C 0.1575(3) 0.0726(4) 0.1608(4) 0.0408(16) Uani 1 1 d . . .
H25 H 0.1225 0.0605 0.1627 0.049 Uiso 1 1 calc R . .
C3 C 0.2140(3) 0.4141(3) 0.1852(3) 0.0393(15) Uani 1 1 d . . .
H3A H 0.2004 0.4574 0.2175 0.047 Uiso 1 1 calc R . .
H3B H 0.2374 0.44 0.1519 0.047 Uiso 1 1 calc R . .
C31 C 0.2442(2) 0.3562(3) 0.2453(3) 0.0352(14) Uani 1 1 d . . .
N32 N 0.2494(2) 0.2796(3) 0.2182(3) 0.0372(13) Uani 1 1 d . . .
C33 C 0.2783(2) 0.2285(3) 0.2733(3) 0.0323(14) Uani 1 1 d . . .
C34 C 0.3029(3) 0.2513(4) 0.3527(4) 0.0420(17) Uani 1 1 d . . .
H34 H 0.3242 0.2139 0.3883 0.05 Uiso 1 1 calc R . .
C35 C 0.2961(3) 0.3301(4) 0.3801(4) 0.0429(17) Uani 1 1 d . . .
H35 H 0.3122 0.3471 0.4351 0.051 Uiso 1 1 calc R . .
C36 C 0.2657(3) 0.3825(3) 0.3261(4) 0.0457(18) Uani 1 1 d . . .
H36 H 0.2595 0.436 0.3437 0.055 Uiso 1 1 calc R . .
C4 C 0.0978(2) 0.3069(4) -0.0684(4) 0.0461(18) Uani 1 1 d . . .
H4A H 0.1051 0.3495 -0.1077 0.055 Uiso 1 1 calc R . .
H4B H 0.0599 0.3032 -0.0741 0.055 Uiso 1 1 calc R . .
N41 N 0.1714(2) 0.3775(3) 0.1278(3) 0.0409(13) Uani 1 1 d . . .
C42 C 0.1662(2) 0.3698(3) 0.0430(3) 0.0360(15) Uani 1 1 d . . .
N43 N 0.12032(19) 0.3321(3) 0.0187(3) 0.0394(13) Uani 1 1 d . . .
C44 C 0.0990(3) 0.3164(5) 0.0876(5) 0.058(2) Uani 1 1 d . . .
H44 H 0.0668 0.2904 0.087 0.07 Uiso 1 1 calc R . .
C45 C 0.1305(3) 0.3434(4) 0.1549(4) 0.0529(19) Uani 1 1 d . . .
H45 H 0.1257 0.3398 0.2116 0.064 Uiso 1 1 calc R . .
C101 C 0.4072(4) -0.0477(6) -0.0718(8) 0.106(4) Uani 1 1 d . . .
H10A H 0.3886 -0.0794 -0.0358 0.159 Uiso 1 1 calc R . .
H10B H 0.3829 -0.0292 -0.1218 0.159 Uiso 1 1 calc R . .
H10C H 0.4235 -0.0006 -0.0404 0.159 Uiso 1 1 calc R . .
C102 C 0.4841(6) -0.0159(9) -0.1461(7) 0.151(5) Uiso 1 1 d . . .
H10D H 0.502 0.0177 -0.0995 0.227 Uiso 1 1 calc R . .
H10E H 0.4571 0.0163 -0.1816 0.227 Uiso 1 1 calc R . .
H10F H 0.5088 -0.0349 -0.1799 0.227 Uiso 1 1 calc R . .
S1 S 0.45345(12) -0.1068(2) -0.1020(2) 0.1330(12) Uani 1 1 d . . .
O1 O 0.4872(3) -0.1392(7) -0.0266(5) 0.142(4) Uani 1 1 d . . .
C201 C 0.4334(4) 0.2077(7) -0.3533(6) 0.112(4) Uani 1 1 d . . .
H20A H 0.4237 0.2155 -0.2982 0.167 Uiso 1 1 calc R . .
H20B H 0.4666 0.2342 -0.3534 0.167 Uiso 1 1 calc R . .
H20C H 0.4364 0.1495 -0.364 0.167 Uiso 1 1 calc R . .
C202 C 0.3307(3) 0.2318(5) -0.3918(5) 0.063(2) Uani 1 1 d . . .
H20D H 0.321 0.1746 -0.4008 0.094 Uiso 1 1 calc R . .
H20E H 0.3021 0.2663 -0.4194 0.094 Uiso 1 1 calc R . .
H20F H 0.3382 0.2434 -0.3312 0.094 Uiso 1 1 calc R . .
S2 S 0.38481(11) 0.2514(3) -0.43431(19) 0.1440(15) Uani 1 1 d . . .
O2 O 0.3924(6) 0.3548(10) -0.4016(10) 0.236(6) Uiso 1 1 d . . .
C301 C 0.5055(9) 0.3543(15) 0.0018(12) 0.126(9) Uiso 0.5 1 d PD A 1
H30A H 0.4739 0.386 -0.0005 0.189 Uiso 0.5 1 calc PR A 1
H30B H 0.4971 0.2963 -0.0005 0.189 Uiso 0.5 1 calc PR A 1
H30C H 0.5215 0.3686 -0.0462 0.189 Uiso 0.5 1 calc PR A 1
C302 C 0.5122(11) 0.3347(17) 0.1668(15) 0.195(15) Uiso 0.5 1 d PD A 1
H30D H 0.5335 0.299 0.2079 0.292 Uiso 0.5 1 calc PR A 1
H30E H 0.4838 0.3033 0.1337 0.292 Uiso 0.5 1 calc PR A 1
H30F H 0.498 0.3785 0.1966 0.292 Uiso 0.5 1 calc PR A 1
S3 S 0.5501(3) 0.3763(5) 0.0993(5) 0.123(2) Uiso 0.5 1 d PD A 1
O3 O 0.5380(11) 0.4756(12) 0.1123(17) 0.235(13) Uiso 0.5 1 d PD A 1
C303 C 0.4923(11) 0.3886(18) -0.0225(13) 0.147(12) Uiso 0.5 1 d PD B 2
H30G H 0.4819 0.44 -0.0515 0.221 Uiso 0.5 1 calc PR B 2
H30H H 0.4659 0.3473 -0.0414 0.221 Uiso 0.5 1 calc PR B 2
H30I H 0.5253 0.3708 -0.0357 0.221 Uiso 0.5 1 calc PR B 2
C304 C 0.4716(10) 0.4890(16) 0.1026(19) 0.204(16) Uiso 0.5 1 d PD B 2
H30J H 0.4903 0.5166 0.1531 0.306 Uiso 0.5 1 calc PR B 2
H30K H 0.4358 0.4793 0.1087 0.306 Uiso 0.5 1 calc PR B 2
H30L H 0.4719 0.5232 0.053 0.306 Uiso 0.5 1 calc PR B 2
S3' S 0.4994(4) 0.4030(6) 0.0911(7) 0.181(4) Uiso 0.5 1 d PD B 2
O3' O 0.5581(6) 0.4471(12) 0.1152(11) 0.129(6) Uiso 0.5 1 d PD B 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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
C42 Hg C22 157.2(2) 7 .
C42 Hg Br1 98.37(15) 7 .
C22 Hg Br1 100.28(14) . .
C42 Hg Br2 98.40(16) 7 .
C22 Hg Br2 95.35(14) . .
Br1 Hg Br2 87.805(19) . .
N21 C1 C11 113.9(5) . .
N21 C1 H1A 108.8 . .
C11 C1 H1A 108.8 . .
N21 C1 H1B 108.8 . .
C11 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
N12 C11 C16 123.4(6) . .
N12 C11 C1 117.6(5) . .
C16 C11 C1 119.0(6) . .
C13 N12 C11 118.1(5) . .
N12 C13 C14 122.8(6) . .
N12 C13 C4 116.7(6) . .
C14 C13 C4 120.3(6) . .
C15 C14 C13 118.5(6) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 119.8(6) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 117.3(6) . .
C11 C16 H16 121.4 . .
C15 C16 H16 121.4 . .
N23 C2 C33 112.8(5) . .
N23 C2 H2A 109 . .
C33 C2 H2A 109 . .
N23 C2 H2B 109 . .
C33 C2 H2B 109 . .
H2A C2 H2B 107.8 . .
C22 N21 C25 110.4(5) . .
C22 N21 C1 125.2(5) . .
C25 N21 C1 124.4(6) . .
N21 C22 N23 105.9(5) . .
N21 C22 Hg 128.4(4) . .
N23 C22 Hg 125.6(4) . .
C22 N23 C24 109.7(5) . .
C22 N23 C2 126.9(5) . .
C24 N23 C2 123.4(5) . .
C25 C24 N23 106.6(5) . .
C25 C24 H24 126.7 . .
N23 C24 H24 126.7 . .
C24 C25 N21 107.3(6) . .
C24 C25 H25 126.4 . .
N21 C25 H25 126.4 . .
N41 C3 C31 114.0(5) . .
N41 C3 H3A 108.7 . .
C31 C3 H3A 108.7 . .
N41 C3 H3B 108.7 . .
C31 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
N32 C31 C36 123.1(5) . .
N32 C31 C3 117.7(5) . .
C36 C31 C3 119.2(5) . .
C33 N32 C31 116.7(5) . .
N32 C33 C34 123.5(5) . .
N32 C33 C2 116.5(5) . .
C34 C33 C2 120.0(5) . .
C33 C34 C35 119.0(5) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C36 C35 C34 118.6(5) . .
C36 C35 H35 120.7 . .
C34 C35 H35 120.7 . .
C35 C36 C31 119.0(5) . .
C35 C36 H36 120.5 . .
C31 C36 H36 120.5 . .
N43 C4 C13 114.5(5) . .
N43 C4 H4A 108.6 . .
C13 C4 H4A 108.6 . .
N43 C4 H4B 108.6 . .
C13 C4 H4B 108.6 . .
H4A C4 H4B 107.6 . .
C42 N41 C45 110.7(5) . .
C42 N41 C3 127.0(5) . .
C45 N41 C3 122.3(5) . .
N43 C42 N41 104.4(5) . .
N43 C42 Hg 127.2(4) . 7
N41 C42 Hg 128.2(4) . 7
C42 N43 C44 109.6(5) . .
C42 N43 C4 125.5(5) . .
C44 N43 C4 124.8(6) . .
C45 C44 N43 108.5(7) . .
C45 C44 H44 125.8 . .
N43 C44 H44 125.8 . .
C44 C45 N41 106.8(6) . .
C44 C45 H45 126.6 . .
N41 C45 H45 126.6 . .
S1 C101 H10A 109.5 . .
S1 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
S1 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
S1 C102 H10D 109.5 . .
S1 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
S1 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
O1 S1 C101 109.0(6) . .
O1 S1 C102 111.3(6) . .
C101 S1 C102 92.1(6) . .
S2 C201 H20A 109.5 . .
S2 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
S2 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
S2 C202 H20D 109.5 . .
S2 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
S2 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
C202 S2 O2 96.6(6) . .
C202 S2 C201 99.5(4) . .
O2 S2 C201 98.2(6) . .
O3 S3 C302 99.0(14) . .
O3 S3 C301 101.2(12) . .
C302 S3 C301 96.2(11) . .
S3' C303 H30G 109.5 . .
S3' C303 H30H 109.5 . .
H30G C303 H30H 109.5 . .
S3' C303 H30I 109.5 . .
H30G C303 H30I 109.5 . .
H30H C303 H30I 109.5 . .
S3' C304 H30J 109.5 . .
S3' C304 H30K 109.5 . .
H30J C304 H30K 109.5 . .
S3' C304 H30L 109.5 . .
H30J C304 H30L 109.5 . .
H30K C304 H30L 109.5 . .
C304 S3' O3' 90.8(12) . .
C304 S3' C303 105.5(15) . .
O3' S3' C303 101.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg C42 2.088(6) 7
Hg C22 2.109(6) .
Hg Br1 2.8589(7) .
Hg Br2 2.9880(7) .
C1 N21 1.461(7) .
C1 C11 1.489(9) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C11 N12 1.354(8) .
C11 C16 1.375(9) .
N12 C13 1.332(8) .
C13 C14 1.396(9) .
C13 C4 1.480(9) .
C14 C15 1.366(11) .
C14 H14 0.95 .
C15 C16 1.416(10) .
C15 H15 0.95 .
C16 H16 0.95 .
C2 N23 1.453(7) .
C2 C33 1.501(8) .
C2 H2A 0.99 .
C2 H2B 0.99 .
N21 C22 1.315(7) .
N21 C25 1.374(8) .
C22 N23 1.357(7) .
N23 C24 1.371(8) .
C24 C25 1.332(9) .
C24 H24 0.95 .
C25 H25 0.95 .
C3 N41 1.446(8) .
C3 C31 1.480(8) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C31 N32 1.352(7) .
C31 C36 1.390(8) .
N32 C33 1.350(7) .
C33 C34 1.375(8) .
C34 C35 1.395(8) .
C34 H34 0.95 .
C35 C36 1.373(9) .
C35 H35 0.95 .
C36 H36 0.95 .
C4 N43 1.479(8) .
C4 H4A 0.99 .
C4 H4B 0.99 .
N41 C42 1.357(7) .
N41 C45 1.359(9) .
C42 N43 1.351(8) .
C42 Hg 2.088(6) 7
N43 C44 1.364(9) .
C44 C45 1.315(10) .
C44 H44 0.95 .
C45 H45 0.95 .
C101 S1 1.704(10) .
C101 H10A 0.98 .
C101 H10B 0.98 .
C101 H10C 0.98 .
C102 S1 1.904(14) .
C102 H10D 0.98 .
C102 H10E 0.98 .
C102 H10F 0.98 .
S1 O1 1.465(8) .
C201 S2 1.800(10) .
C201 H20A 0.98 .
C201 H20B 0.98 .
C201 H20C 0.98 .
C202 S2 1.731(8) .
C202 H20D 0.98 .
C202 H20E 0.98 .
C202 H20F 0.98 .
S2 O2 1.783(17) .
C301 S3 1.81(2) .
C301 H30A 0.98 .
C301 H30B 0.98 .
C301 H30C 0.98 .
C302 S3 1.76(2) .
C302 H30D 0.98 .
C302 H30E 0.98 .
C302 H30F 0.98 .
S3 O3 1.69(2) .
C303 S3' 1.83(2) .
C303 H30G 0.98 .
C303 H30H 0.98 .
C303 H30I 0.98 .
C304 S3' 1.62(2) .
C304 H30J 0.98 .
C304 H30K 0.98 .
C304 H30L 0.98 .
S3' O3' 1.689(19) .
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_4
N21 C1 C11 N12 -39.8(9) . .
N21 C1 C11 C16 142.9(6) . .
C16 C11 N12 C13 0.8(10) . .
C1 C11 N12 C13 -176.3(6) . .
C11 N12 C13 C14 1.9(10) . .
C11 N12 C13 C4 176.9(6) . .
N12 C13 C14 C15 -2.3(10) . .
C4 C13 C14 C15 -177.1(6) . .
C13 C14 C15 C16 0.1(11) . .
N12 C11 C16 C15 -2.9(10) . .
C1 C11 C16 C15 174.2(6) . .
C14 C15 C16 C11 2.4(10) . .
C11 C1 N21 C22 -71.1(8) . .
C11 C1 N21 C25 108.6(7) . .
C25 N21 C22 N23 0.4(6) . .
C1 N21 C22 N23 -179.9(5) . .
C25 N21 C22 Hg 176.5(4) . .
C1 N21 C22 Hg -3.8(8) . .
C42 Hg C22 N21 103.4(6) 7 .
Br1 Hg C22 N21 -40.9(5) . .
Br2 Hg C22 N21 -129.7(4) . .
C42 Hg C22 N23 -81.2(7) 7 .
Br1 Hg C22 N23 134.4(4) . .
Br2 Hg C22 N23 45.7(4) . .
N21 C22 N23 C24 0.5(6) . .
Hg C22 N23 C24 -175.7(4) . .
N21 C22 N23 C2 -178.3(5) . .
Hg C22 N23 C2 5.5(7) . .
C33 C2 N23 C22 117.6(6) . .
C33 C2 N23 C24 -61.0(7) . .
C22 N23 C24 C25 -1.2(7) . .
C2 N23 C24 C25 177.6(5) . .
N23 C24 C25 N21 1.5(7) . .
C22 N21 C25 C24 -1.2(7) . .
C1 N21 C25 C24 179.1(5) . .
N41 C3 C31 N32 34.0(8) . .
N41 C3 C31 C36 -146.1(6) . .
C36 C31 N32 C33 -1.8(9) . .
C3 C31 N32 C33 178.2(6) . .
C31 N32 C33 C34 -1.6(9) . .
C31 N32 C33 C2 -179.2(5) . .
N23 C2 C33 N32 -41.0(7) . .
N23 C2 C33 C34 141.4(6) . .
N32 C33 C34 C35 3.1(10) . .
C2 C33 C34 C35 -179.5(6) . .
C33 C34 C35 C36 -1.1(10) . .
C34 C35 C36 C31 -2.1(10) . .
N32 C31 C36 C35 3.6(10) . .
C3 C31 C36 C35 -176.3(6) . .
N12 C13 C4 N43 33.3(8) . .
C14 C13 C4 N43 -151.6(6) . .
C31 C3 N41 C42 -113.8(6) . .
C31 C3 N41 C45 64.3(8) . .
C45 N41 C42 N43 1.7(7) . .
C3 N41 C42 N43 -180.0(5) . .
C45 N41 C42 Hg 176.5(5) . 7
C3 N41 C42 Hg -5.2(8) . 7
N41 C42 N43 C44 -1.0(7) . .
Hg C42 N43 C44 -175.9(5) 7 .
N41 C42 N43 C4 -177.6(5) . .
Hg C42 N43 C4 7.6(8) 7 .
C13 C4 N43 C42 82.5(7) . .
C13 C4 N43 C44 -93.6(8) . .
C42 N43 C44 C45 -0.1(8) . .
C4 N43 C44 C45 176.5(6) . .
N43 C44 C45 N41 1.1(8) . .
C42 N41 C45 C44 -1.8(8) . .
C3 N41 C45 C44 179.8(6) . .
