#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/89/4068943.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_4068943
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 H36 Br4 Hg2 N12, 2(C2 H6 O S), 2(H2 O)'
_chemical_formula_sum            'C44 H52 Br4 Hg2 N12 O4 S2'
_chemical_formula_weight         1597.92
_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             2008-10-21T09:06:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.164(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   37.779(6)
_cell_length_b                   27.298(4)
_cell_length_c                   22.682(4)
_cell_measurement_reflns_used    6966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      1.9
_cell_volume                     20995(6)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (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 0.99
_diffrn_measured_fraction_theta_max 0.983
_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  0.089
_diffrn_reflns_av_unetI/netI     0.1388
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97326
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    6.766
_exptl_absorpt_correction_T_max  .48
_exptl_absorpt_correction_T_min  .19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             9168
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         2.147
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         18421
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0904P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                8304
_reflns_number_total             18421
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om8011745_si_001.cif
_cod_data_source_block           ccw502
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_database_code               4068943
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
Hg1 Hg 0.577404(11) 0.515408(15) 0.368598(16) 0.04293(11) Uani 1 1 d .
Hg2 Hg 0.699376(12) 0.720910(16) 0.370274(17) 0.05068(13) Uani 1 1 d .
Hg3 Hg 0.797114(13) 0.240398(18) 0.637265(19) 0.06238(14) Uani 1 1 d .
Br11 Br 0.60267(3) 0.52266(4) 0.50794(4) 0.0494(3) Uani 1 1 d .
Br12 Br 0.65778(3) 0.49946(4) 0.38821(5) 0.0527(3) Uani 1 1 d .
Br21 Br 0.62362(3) 0.75326(4) 0.26207(5) 0.0627(4) Uani 1 1 d .
Br22 Br 0.69429(3) 0.63707(4) 0.28415(5) 0.0599(3) Uani 1 1 d .
Br31 Br 0.84302(4) 0.16248(5) 0.72556(5) 0.0789(4) Uani 1 1 d .
Br32 Br 0.83979(4) 0.30728(6) 0.75044(6) 0.0880(5) Uani 1 1 d .
C11 C 0.5216(2) 0.6022(4) 0.4094(4) 0.052(3) Uani 1 1 d .
H11A H 0.5384 0.5765 0.4396 0.062 Uiso 1 1 calc R
H11B H 0.5206 0.6302 0.4365 0.062 Uiso 1 1 calc R
C111 C 0.4811(2) 0.5826(3) 0.3716(4) 0.035(2) Uani 1 1 d .
N112 N 0.4600(2) 0.6013(3) 0.3135(3) 0.040(2) Uani 1 1 d .
C113 C 0.4229(3) 0.5877(3) 0.2833(4) 0.043(3) Uani 1 1 d .
C114 C 0.4064(3) 0.5546(4) 0.3098(4) 0.056(3) Uani 1 1 d .
H114 H 0.3796 0.5449 0.2864 0.067 Uiso 1 1 calc R
C115 C 0.4294(3) 0.5362(4) 0.3698(4) 0.058(3) Uani 1 1 d .
H115 H 0.4188 0.5131 0.3889 0.07 Uiso 1 1 calc R
C116 C 0.4661(3) 0.5499(3) 0.4017(4) 0.044(3) Uani 1 1 d .
H116 H 0.4822 0.5377 0.4446 0.053 Uiso 1 1 calc R
C12 C 0.3992(2) 0.6075(4) 0.2157(4) 0.043(3) Uani 1 1 d .
H12A H 0.3804 0.5821 0.1884 0.051 Uiso 1 1 calc R
H12B H 0.3838 0.6361 0.2181 0.051 Uiso 1 1 calc R
N121 N 0.5401(2) 0.6190(3) 0.3663(3) 0.043(2) Uani 1 1 d .
C122 C 0.5630(2) 0.5909(4) 0.3488(4) 0.040(2) Uani 1 1 d .
N123 N 0.5764(2) 0.6223(3) 0.3154(3) 0.043(2) Uani 1 1 d .
C124 C 0.5589(3) 0.6678(3) 0.3110(4) 0.049(3) Uani 1 1 d .
H124 H 0.5617 0.6955 0.2881 0.059 Uiso 1 1 calc R
C125 C 0.5384(3) 0.6660(4) 0.3431(4) 0.050(3) Uani 1 1 d .
H125 H 0.5243 0.6926 0.3498 0.06 Uiso 1 1 calc R
C13 C 0.5851(2) 0.4398(4) 0.2533(4) 0.047(3) Uani 1 1 d .
H13A H 0.6133 0.432 0.2678 0.057 Uiso 1 1 calc R
H13B H 0.5826 0.4759 0.2543 0.057 Uiso 1 1 calc R
C131 C 0.5618(3) 0.4221(4) 0.1838(4) 0.050(3) Uani 1 1 d .
N132 N 0.5218(2) 0.4246(3) 0.1593(3) 0.046(2) Uani 1 1 d .
C133 C 0.4990(3) 0.4088(3) 0.0977(4) 0.042(3) Uani 1 1 d .
C134 C 0.5168(2) 0.3912(3) 0.0596(4) 0.043(3) Uani 1 1 d .
H134 H 0.5008 0.3797 0.0163 0.052 Uiso 1 1 calc R
C135 C 0.5569(3) 0.3902(4) 0.0835(4) 0.056(3) Uani 1 1 d .
H135 H 0.5683 0.3789 0.0562 0.068 Uiso 1 1 calc R
C136 C 0.5812(3) 0.4054(4) 0.1471(4) 0.052(3) Uani 1 1 d .
H136 H 0.6092 0.4046 0.1646 0.063 Uiso 1 1 calc R
C14 C 0.4556(3) 0.4127(4) 0.0711(4) 0.047(3) Uani 1 1 d .
H14A H 0.447 0.4454 0.051 0.056 Uiso 1 1 calc R
H14B H 0.4429 0.3877 0.0365 0.056 Uiso 1 1 calc R
N141 N 0.5721(2) 0.4177(3) 0.2999(3) 0.046(2) Uani 1 1 d .
C142 C 0.5683(2) 0.4416(4) 0.3481(4) 0.048(3) Uani 1 1 d .
N143 N 0.5562(2) 0.4057(3) 0.3769(3) 0.044(2) Uani 1 1 d .
C144 C 0.5536(3) 0.3613(4) 0.3487(5) 0.057(3) Uani 1 1 d .
H144 H 0.5462 0.3313 0.3615 0.069 Uiso 1 1 calc R
C145 C 0.5632(3) 0.3678(4) 0.2995(5) 0.064(4) Uani 1 1 d .
H145 H 0.564 0.3435 0.2701 0.077 Uiso 1 1 calc R
C21 C 0.6271(3) 0.7431(4) 0.4239(4) 0.053(3) Uani 1 1 d .
H21A H 0.6017 0.7406 0.4267 0.064 Uiso 1 1 calc R
H21B H 0.6211 0.7518 0.3781 0.064 Uiso 1 1 calc R
C211 C 0.6516(3) 0.7847(4) 0.4696(4) 0.056(3) Uani 1 1 d .
N212 N 0.6719(2) 0.7729(3) 0.5334(3) 0.051(3) Uani 1 1 d .
C213 C 0.6926(3) 0.8121(4) 0.5744(5) 0.063(4) Uani 1 1 d .
C214 C 0.6918(4) 0.8594(5) 0.5563(5) 0.089(5) Uani 1 1 d .
H214 H 0.7064 0.8839 0.5873 0.107 Uiso 1 1 calc R
C215 C 0.6695(4) 0.8705(5) 0.4922(7) 0.116(6) Uani 1 1 d .
H215 H 0.6674 0.9034 0.4775 0.139 Uiso 1 1 calc R
C216 C 0.6496(3) 0.8333(5) 0.4483(5) 0.083(4) Uani 1 1 d .
H216 H 0.6344 0.8409 0.4032 0.1 Uiso 1 1 calc R
C22 C 0.7168(3) 0.6086(4) 0.4486(5) 0.068(4) Uani 1 1 d .
H22A H 0.7301 0.6277 0.4272 0.082 Uiso 1 1 calc R
H22B H 0.7052 0.5791 0.4214 0.082 Uiso 1 1 calc R
N221 N 0.6466(2) 0.6951(3) 0.4393(3) 0.057(3) Uani 1 1 d .
C222 C 0.6773(2) 0.6828(4) 0.4253(4) 0.040(2) Uani 1 1 d .
N223 N 0.6858(2) 0.6373(3) 0.4503(3) 0.048(3) Uani 1 1 d .
C224 C 0.6619(3) 0.6220(4) 0.4783(4) 0.059(3) Uani 1 1 d .
H224 H 0.6625 0.5909 0.4975 0.07 Uiso 1 1 calc R
C225 C 0.6383(3) 0.6585(4) 0.4732(4) 0.059(4) Uani 1 1 d .
H225 H 0.6191 0.6595 0.4896 0.071 Uiso 1 1 calc R
C23 C 0.8030(3) 0.6556(4) 0.6738(5) 0.072(4) Uani 1 1 d .
H23A H 0.8175 0.6416 0.7184 0.087 Uiso 1 1 calc R
H23B H 0.8216 0.6762 0.6646 0.087 Uiso 1 1 calc R
C231 C 0.7875(3) 0.6132(4) 0.6224(5) 0.073(4) Uani 1 1 d .
N232 N 0.7597(3) 0.6273(3) 0.5621(4) 0.061(3) Uani 1 1 d .
C233 C 0.7476(3) 0.5924(4) 0.5170(5) 0.066(4) Uani 1 1 d .
C234 C 0.7595(4) 0.5440(4) 0.5277(6) 0.104(6) Uani 1 1 d .
H234 H 0.7489 0.5196 0.4946 0.124 Uiso 1 1 calc R
C235 C 0.7888(4) 0.5336(4) 0.5922(7) 0.099(5) Uani 1 1 d .
H235 H 0.799 0.5012 0.6021 0.119 Uiso 1 1 calc R
C236 C 0.8026(4) 0.5675(4) 0.6392(6) 0.100(6) Uani 1 1 d .
H236 H 0.822 0.56 0.6822 0.12 Uiso 1 1 calc R
C24 C 0.7153(3) 0.7967(4) 0.6455(4) 0.061(3) Uani 1 1 d .
H24A H 0.7369 0.8206 0.6671 0.073 Uiso 1 1 calc R
H24B H 0.6973 0.8 0.6664 0.073 Uiso 1 1 calc R
N241 N 0.7694(2) 0.6868(3) 0.6713(3) 0.065(3) Uani 1 1 d .
C242 C 0.7657(3) 0.7354(4) 0.6562(4) 0.062(4) Uani 1 1 d .
N243 N 0.7324(2) 0.7483(3) 0.6608(3) 0.052(3) Uani 1 1 d .
C244 C 0.7180(3) 0.7083(4) 0.6822(4) 0.062(4) Uani 1 1 d .
H244 H 0.6953 0.7081 0.6902 0.074 Uiso 1 1 calc R
C245 C 0.7425(3) 0.6700(5) 0.6893(5) 0.070(4) Uani 1 1 d .
H245 H 0.7408 0.6379 0.7041 0.084 Uiso 1 1 calc R
C31 C 0.7386(3) 0.1399(4) 0.6347(5) 0.081(4) Uani 1 1 d .
H31A H 0.7235 0.1149 0.646 0.097 Uiso 1 1 calc R
H31B H 0.7666 0.1362 0.6664 0.097 Uiso 1 1 calc R
C311 C 0.7346(3) 0.1280(4) 0.5658(5) 0.070(4) Uani 1 1 d .
N312 N 0.7014(3) 0.1487(3) 0.5172(4) 0.073(3) Uani 1 1 d .
C313 C 0.6938(3) 0.1389(4) 0.4528(5) 0.075(3) Uani 1 1 d .
C314 C 0.7199(4) 0.1068(4) 0.4439(6) 0.092(4) Uani 1 1 d .
H314 H 0.715 0.098 0.4004 0.11 Uiso 1 1 calc R
C315 C 0.7551(3) 0.0858(4) 0.4998(6) 0.085(4) Uani 1 1 d .
H315 H 0.7729 0.0649 0.4925 0.102 Uiso 1 1 calc R
C316 C 0.7605(4) 0.0969(4) 0.5581(7) 0.088(5) Uani 1 1 d .
H316 H 0.7821 0.0837 0.5953 0.106 Uiso 1 1 calc R
C32 C 0.7339(3) 0.3182(4) 0.6701(4) 0.070(4) Uani 1 1 d .
H32A H 0.761 0.3239 0.6752 0.084 Uiso 1 1 calc R
H32B H 0.7328 0.33 0.7106 0.084 Uiso 1 1 calc R
N321 N 0.7249(2) 0.1901(3) 0.6448(4) 0.061(3) Uani 1 1 d .
C322 C 0.7458(3) 0.2316(4) 0.6477(4) 0.053(3) Uani 1 1 d .
N323 N 0.7256(2) 0.2662(3) 0.6629(3) 0.056(3) Uani 1 1 d .
C324 C 0.6934(3) 0.2469(5) 0.6683(5) 0.082(4) Uani 1 1 d .
H324 H 0.675 0.2641 0.6785 0.098 Uiso 1 1 calc R
C325 C 0.6934(3) 0.1982(5) 0.6562(5) 0.085(5) Uani 1 1 d .
H325 H 0.6749 0.1747 0.6558 0.102 Uiso 1 1 calc R
C33 C 0.6594(3) 0.3364(4) 0.4353(4) 0.059(3) Uani 1 1 d .
H33A H 0.6367 0.3547 0.4024 0.071 Uiso 1 1 calc R
H33B H 0.6822 0.3416 0.4254 0.071 Uiso 1 1 calc R
C331 C 0.6689(3) 0.3554(4) 0.5005(4) 0.050(3) Uani 1 1 d .
N332 N 0.6945(2) 0.3280(3) 0.5521(3) 0.055(3) Uani 1 1 d .
C333 C 0.7058(3) 0.3469(4) 0.6134(4) 0.048(3) Uani 1 1 d .
C334 C 0.6944(4) 0.3916(4) 0.6240(5) 0.081(4) Uani 1 1 d .
H334 H 0.7042 0.4036 0.6677 0.097 Uiso 1 1 calc R
C335 C 0.6679(3) 0.4212(4) 0.5705(5) 0.072(4) Uani 1 1 d .
H335 H 0.6592 0.4525 0.5774 0.087 Uiso 1 1 calc R
C336 C 0.6553(3) 0.4012(4) 0.5072(4) 0.057(3) Uani 1 1 d .
H336 H 0.6378 0.4189 0.4696 0.069 Uiso 1 1 calc R
C34 C 0.6560(3) 0.1584(4) 0.3991(5) 0.076(4) Uani 1 1 d .
H34A H 0.6578 0.158 0.3568 0.092 Uiso 1 1 calc R
H34B H 0.6338 0.137 0.3945 0.092 Uiso 1 1 calc R
N341 N 0.6499(2) 0.2845(3) 0.4297(3) 0.052(3) Uani 1 1 d .
C342 C 0.6649(3) 0.2477(4) 0.4083(4) 0.061(3) Uani 1 1 d .
N343 N 0.6488(3) 0.2070(4) 0.4136(4) 0.069(3) Uani 1 1 d .
C344 C 0.6209(3) 0.2157(4) 0.4390(5) 0.067(4) Uani 1 1 d .
H344 H 0.6045 0.1925 0.4462 0.08 Uiso 1 1 calc R
C345 C 0.6232(3) 0.2637(5) 0.4503(4) 0.068(4) Uani 1 1 d .
H345 H 0.609 0.2811 0.4692 0.081 Uiso 1 1 calc R
O10 O 0.5590(2) 0.7110(3) 0.4826(3) 0.093(3) Uani 1 1 d D
S10 S 0.56278(14) 0.73805(18) 0.5403(2) 0.1354(18) Uani 1 1 d D
C101 C 0.6128(3) 0.7282(6) 0.6025(6) 0.154(7) Uani 1 1 d D
H10A H 0.6187 0.693 0.6064 0.231 Uiso 1 1 calc R
H10B H 0.6156 0.7408 0.6448 0.231 Uiso 1 1 calc R
H10C H 0.6313 0.7454 0.5899 0.231 Uiso 1 1 calc R
C102 C 0.5638(7) 0.8036(5) 0.5234(10) 0.307(13) Uani 1 1 d D
H10D H 0.591 0.8135 0.5344 0.461 Uiso 1 1 calc R
H10E H 0.5541 0.8224 0.5499 0.461 Uiso 1 1 calc R
H10F H 0.5471 0.8099 0.4767 0.461 Uiso 1 1 calc R
O20 O 0.5582(2) 0.3023(3) 0.4952(3) 0.084(3) Uani 1 1 d D
S20 S 0.57573(15) 0.28490(19) 0.56551(19) 0.1422(19) Uani 1 1 d D
C201 C 0.6039(4) 0.3339(4) 0.6151(6) 0.120(6) Uani 1 1 d D
H20A H 0.6108 0.3566 0.5883 0.18 Uiso 1 1 calc R
H20B H 0.6281 0.321 0.6507 0.18 Uiso 1 1 calc R
H20C H 0.5885 0.3512 0.6337 0.18 Uiso 1 1 calc R
C202 C 0.5409(3) 0.2766(6) 0.5890(8) 0.171(8) Uani 1 1 d D
H20D H 0.5229 0.3047 0.5753 0.256 Uiso 1 1 calc R
H20E H 0.5527 0.2735 0.6369 0.256 Uiso 1 1 calc R
H20F H 0.5262 0.2467 0.5687 0.256 Uiso 1 1 calc R
O30 O 0.7547(2) 0.4403(3) 0.2497(4) 0.103(3) Uani 1 1 d D
S30 S 0.72718(15) 0.4806(2) 0.2231(4) 0.225(3) Uani 1 1 d D
C301 C 0.7309(7) 0.5035(7) 0.3102(9) 0.250(13) Uiso 1 1 d D
H30A H 0.7147 0.4823 0.3235 0.375 Uiso 1 1 calc R
H30B H 0.7214 0.5373 0.3061 0.375 Uiso 1 1 calc R
H30C H 0.7584 0.502 0.3435 0.375 Uiso 1 1 calc R
C302 C 0.6805(4) 0.4657(6) 0.2008(8) 0.168(8) Uiso 1 1 d D
H30D H 0.6755 0.4326 0.1823 0.251 Uiso 1 1 calc R
H30E H 0.6632 0.489 0.1676 0.251 Uiso 1 1 calc R
H30F H 0.675 0.4668 0.2392 0.251 Uiso 1 1 calc R
O01 O 0.8334(3) 0.4227(4) 0.3178(4) 0.130(4) Uani 1 1 d .
O02 O 0.8560(6) 0.4484(9) 0.7596(11) 0.147(8) Uiso 0.5 1 d P
O03 O 0.8783(7) 0.4413(9) 0.4963(12) 0.172(10) Uiso 0.5 1 d P
O04 O 0.4620(4) 0.2100(6) 0.3262(7) 0.084(5) Uiso 0.5 1 d P
O05 O 0.4496(7) 0.2383(10) 0.2560(12) 0.178(10) Uiso 0.5 1 d P
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
C142 Hg1 C122 153.7(3) . .
C142 Hg1 Br11 104.9(2) . .
C122 Hg1 Br11 95.5(2) . .
C142 Hg1 Br12 86.9(2) . .
C122 Hg1 Br12 109.3(2) . .
Br11 Hg1 Br12 91.38(3) . .
C242 Hg2 C222 162.3(3) 7_666 .
C242 Hg2 Br22 96.9(3) 7_666 .
C222 Hg2 Br22 94.8(3) . .
C242 Hg2 Br21 95.5(3) 7_666 .
C222 Hg2 Br21 98.7(2) . .
Br22 Hg2 Br21 85.76(3) . .
C322 Hg3 C342 159.8(3) . 7_656
C322 Hg3 Br31 98.1(2) . .
C342 Hg3 Br31 97.0(3) 7_656 .
C322 Hg3 Br32 98.7(2) . .
C342 Hg3 Br32 95.8(3) 7_656 .
Br31 Hg3 Br32 85.59(4) . .
C111 C11 N121 113.0(7) . .
C111 C11 H11A 109 . .
N121 C11 H11A 109 . .
C111 C11 H11B 109 . .
N121 C11 H11B 109 . .
H11A C11 H11B 107.8 . .
N112 C111 C116 123.4(8) . .
N112 C111 C11 117.1(8) . .
C116 C111 C11 119.2(7) . .
C111 N112 C113 116.8(8) . .
N112 C113 C114 122.7(8) . .
N112 C113 C12 116.8(8) . .
C114 C113 C12 120.3(8) . .
C115 C114 C113 118.1(9) . .
C115 C114 H114 120.9 . .
C113 C114 H114 120.9 . .
C116 C115 C114 120.6(10) . .
C116 C115 H115 119.7 . .
C114 C115 H115 119.7 . .
C115 C116 C111 118.3(8) . .
C115 C116 H116 120.8 . .
C111 C116 H116 120.8 . .
N123 C12 C113 112.4(7) 2_655 .
N123 C12 H12A 109.1 2_655 .
C113 C12 H12A 109.1 . .
N123 C12 H12B 109.1 2_655 .
C113 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
C122 N121 C125 110.4(8) . .
C122 N121 C11 124.4(8) . .
C125 N121 C11 125.1(8) . .
N121 C122 N123 104.4(8) . .
N121 C122 Hg1 129.1(7) . .
N123 C122 Hg1 126.5(7) . .
C122 N123 C124 108.5(8) . .
C122 N123 C12 124.3(8) . 2_655
C124 N123 C12 126.8(8) . 2_655
C125 C124 N123 108.2(9) . .
C125 C124 H124 125.9 . .
N123 C124 H124 125.9 . .
C124 C125 N121 108.4(10) . .
C124 C125 H125 125.8 . .
N121 C125 H125 125.8 . .
N141 C13 C131 113.1(8) . .
N141 C13 H13A 108.9 . .
C131 C13 H13A 108.9 . .
N141 C13 H13B 109 . .
C131 C13 H13B 108.9 . .
H13A C13 H13B 107.8 . .
N132 C131 C136 123.2(8) . .
N132 C131 C13 116.3(9) . .
C136 C131 C13 120.5(8) . .
C133 N132 C131 119.8(8) . .
N132 C133 C134 119.2(8) . .
N132 C133 C14 119.2(9) . .
C134 C133 C14 121.5(7) . .
C135 C134 C133 120.9(8) . .
C135 C134 H134 119.5 . .
C133 C134 H134 119.5 . .
C134 C135 C136 121.2(10) . .
C134 C135 H135 119.4 . .
C136 C135 H135 119.4 . .
C135 C136 C131 115.6(9) . .
C135 C136 H136 122.2 . .
C131 C136 H136 122.2 . .
N143 C14 C133 110.0(7) 2_655 .
N143 C14 H14A 109.7 2_655 .
C133 C14 H14A 109.7 . .
N143 C14 H14B 109.7 2_655 .
C133 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C142 N141 C145 111.7(9) . .
C142 N141 C13 125.2(8) . .
C145 N141 C13 123.1(8) . .
N141 C142 N143 102.8(8) . .
N141 C142 Hg1 126.5(7) . .
N143 C142 Hg1 130.6(7) . .
C144 N143 C142 112.7(8) . .
C144 N143 C14 121.3(8) . 2_655
C142 N143 C14 125.8(8) . 2_655
C145 C144 N143 106.7(10) . .
C145 C144 H144 126.6 . .
N143 C144 H144 126.7 . .
C144 C145 N141 106.1(10) . .
C144 C145 H145 127 . .
N141 C145 H145 127 . .
N221 C21 C211 114.0(7) . .
N221 C21 H21A 108.7 . .
C211 C21 H21A 108.7 . .
N221 C21 H21B 108.7 . .
C211 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
N212 C211 C216 120.9(10) . .
N212 C211 C21 115.9(9) . .
C216 C211 C21 122.7(8) . .
C211 N212 C213 114.7(9) . .
C214 C213 N212 126.5(9) . .
C214 C213 C24 121.0(10) . .
N212 C213 C24 112.4(9) . .
C213 C214 C215 117.3(11) . .
C213 C214 H214 121.3 . .
C215 C214 H214 121.3 . .
C214 C215 C216 119.4(12) . .
C214 C215 H215 120.3 . .
C216 C215 H215 120.3 . .
C215 C216 C211 121.0(10) . .
C215 C216 H216 119.5 . .
C211 C216 H216 119.5 . .
N223 C22 C233 113.3(9) . .
N223 C22 H22A 108.9 . .
C233 C22 H22A 108.9 . .
N223 C22 H22B 108.9 . .
C233 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C222 N221 C225 112.1(9) . .
C222 N221 C21 123.3(9) . .
C225 N221 C21 124.4(9) . .
N223 C222 N221 101.4(8) . .
N223 C222 Hg2 129.4(7) . .
N221 C222 Hg2 128.8(7) . .
C222 N223 C224 113.0(9) . .
C222 N223 C22 123.0(9) . .
C224 N223 C22 123.9(9) . .
C225 C224 N223 106.8(10) . .
C225 C224 H224 126.6 . .
N223 C224 H224 126.6 . .
C224 C225 N221 106.6(10) . .
C224 C225 H225 126.7 . .
N221 C225 H225 126.7 . .
N241 C23 C231 110.9(8) . .
N241 C23 H23A 109.5 . .
C231 C23 H23A 109.5 . .
N241 C23 H23B 109.5 . .
C231 C23 H23B 109.5 . .
H23A C23 H23B 108 . .
C236 C231 N232 125.8(10) . .
C236 C231 C23 120.0(9) . .
N232 C231 C23 114.2(9) . .
C233 N232 C231 115.1(9) . .
N232 C233 C234 125.3(9) . .
N232 C233 C22 115.1(9) . .
C234 C233 C22 119.7(9) . .
C233 C234 C235 114.7(11) . .
C233 C234 H234 122.6 . .
C235 C234 H234 122.6 . .
C236 C235 C234 122.5(11) . .
C236 C235 H235 118.8 . .
C234 C235 H235 118.8 . .
C235 C236 C231 116.6(10) . .
C235 C236 H236 121.7 . .
C231 C236 H236 121.7 . .
N243 C24 C213 119.5(9) . .
N243 C24 H24A 107.4 . .
C213 C24 H24A 107.4 . .
N243 C24 H24B 107.4 . .
C213 C24 H24B 107.4 . .
H24A C24 H24B 107 . .
C245 N241 C242 113.7(11) . .
C245 N241 C23 122.5(10) . .
C242 N241 C23 123.5(10) . .
N243 C242 N241 103.4(10) . .
N243 C242 Hg2 127.5(8) . 7_666
N241 C242 Hg2 129.0(9) . 7_666
C242 N243 C244 110.0(9) . .
C242 N243 C24 123.6(9) . .
C244 N243 C24 126.4(9) . .
C245 C244 N243 106.9(10) . .
C245 C244 H244 126.5 . .
N243 C244 H244 126.5 . .
N241 C245 C244 105.8(11) . .
N241 C245 H245 127.1 . .
C244 C245 H245 127.1 . .
N321 C31 C311 117.2(9) . .
N321 C31 H31A 108 . .
C311 C31 H31A 108 . .
N321 C31 H31B 108 . .
C311 C31 H31B 108 . .
H31A C31 H31B 107.2 . .
C316 C311 N312 127.2(11) . .
C316 C311 C31 120.6(10) . .
N312 C311 C31 112.0(11) . .
C311 N312 C313 117.3(10) . .
N312 C313 C314 116.2(10) . .
N312 C313 C34 117.8(10) . .
C314 C313 C34 125.5(10) . .
C313 C314 C315 122.7(11) . .
C313 C314 H314 118.7 . .
C315 C314 H314 118.7 . .
C316 C315 C314 117.6(12) . .
C316 C315 H315 121.2 . .
C314 C315 H315 121.2 . .
C315 C316 C311 118.9(12) . .
C315 C316 H316 120.6 . .
C311 C316 H316 120.6 . .
N323 C32 C333 112.5(8) . .
N323 C32 H32A 109.1 . .
C333 C32 H32A 109.1 . .
N323 C32 H32B 109.1 . .
C333 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
C325 N321 C322 113.2(10) . .
C325 N321 C31 124.7(11) . .
C322 N321 C31 121.9(9) . .
N323 C322 N321 102.4(10) . .
N323 C322 Hg3 127.6(8) . .
N321 C322 Hg3 129.9(8) . .
C322 N323 C324 111.9(10) . .
C322 N323 C32 126.6(10) . .
C324 N323 C32 121.4(10) . .
C325 C324 N323 106.1(11) . .
C325 C324 H324 127 . .
N323 C324 H324 127 . .
N321 C325 C324 106.4(12) . .
N321 C325 H325 126.8 . .
C324 C325 H325 126.8 . .
N341 C33 C331 112.2(8) . .
N341 C33 H33A 109.2 . .
C331 C33 H33A 109.2 . .
N341 C33 H33B 109.2 . .
C331 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
N332 C331 C336 123.8(8) . .
N332 C331 C33 116.2(9) . .
C336 C331 C33 119.8(8) . .
C333 N332 C331 117.0(8) . .
C334 C333 N332 122.8(8) . .
C334 C333 C32 119.0(9) . .
N332 C333 C32 118.0(9) . .
C333 C334 C335 121.2(9) . .
C333 C334 H334 119.4 . .
C335 C334 H334 119.4 . .
C336 C335 C334 116.0(10) . .
C336 C335 H335 122 . .
C334 C335 H335 122 . .
C331 C336 C335 119.2(9) . .
C331 C336 H336 120.4 . .
C335 C336 H336 120.4 . .
N343 C34 C313 110.5(9) . .
N343 C34 H34A 109.5 . .
C313 C34 H34A 109.5 . .
N343 C34 H34B 109.5 . .
C313 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C342 N341 C345 107.3(9) . .
C342 N341 C33 129.1(10) . .
C345 N341 C33 123.5(9) . .
N343 C342 N341 108.4(10) . .
N343 C342 Hg3 128.2(9) . 7_656
N341 C342 Hg3 122.9(8) . 7_656
C342 N343 C34 129.2(11) . .
C342 N343 C344 110.8(10) . .
C34 N343 C344 120.0(10) . .
C345 C344 N343 104.2(10) . .
C345 C344 H344 127.9 . .
N343 C344 H344 127.9 . .
C344 C345 N341 109.2(10) . .
C344 C345 H345 125.4 . .
N341 C345 H345 125.4 . .
O10 S10 C101 106.3(6) . .
O10 S10 C102 108.1(8) . .
C101 S10 C102 101.3(9) . .
S10 C101 H10A 109.5 . .
S10 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
S10 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
S10 C102 H10D 109.5 . .
S10 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
S10 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
O20 S20 C202 110.2(6) . .
O20 S20 C201 107.2(6) . .
C202 S20 C201 104.0(8) . .
S20 C201 H20A 109.5 . .
S20 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
S20 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
S20 C202 H20D 109.5 . .
S20 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
S20 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
O30 S30 C302 114.3(8) . .
O30 S30 C301 95.8(8) . .
C302 S30 C301 88.9(9) . .
S30 C301 H30A 109.5 . .
S30 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
S30 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
S30 C302 H30D 109.5 . .
S30 C302 H30E 109.5 . .
H30D C302 H30E 109.5 . .
S30 C302 H30F 109.5 . .
H30D C302 H30F 109.5 . .
H30E C302 H30F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C142 2.063(10) .
Hg1 C122 2.127(10) .
Hg1 Br11 2.8772(11) .
Hg1 Br12 2.9013(12) .
Hg2 C242 2.055(12) 7_666
Hg2 C222 2.062(10) .
Hg2 Br22 2.9597(12) .
Hg2 Br21 2.9664(11) .
Hg3 C322 2.070(12) .
Hg3 C342 2.130(11) 7_656
Hg3 Br31 2.9120(13) .
Hg3 Br32 2.9787(14) .
C11 C111 1.487(11) .
C11 N121 1.502(12) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C111 N112 1.304(10) .
C111 C116 1.388(13) .
N112 C113 1.315(10) .
C113 C114 1.377(14) .
C113 C12 1.494(11) .
C114 C115 1.347(12) .
C114 H114 0.95 .
C115 C116 1.303(13) .
C115 H115 0.95 .
C116 H116 0.95 .
C12 N123 1.443(12) 2_655
C12 H12A 0.99 .
C12 H12B 0.99 .
N121 C122 1.341(12) .
N121 C125 1.378(12) .
C122 N123 1.380(12) .
N123 C124 1.391(12) .
N123 C12 1.443(12) 2_655
C124 C125 1.278(14) .
C124 H124 0.95 .
C125 H125 0.95 .
C13 N141 1.476(12) .
C13 C131 1.506(11) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C131 N132 1.360(12) .
C131 C136 1.407(14) .
N132 C133 1.348(10) .
C133 C134 1.395(13) .
C133 C14 1.478(12) .
C134 C135 1.364(12) .
C134 H134 0.95 .
C135 C136 1.389(12) .
C135 H135 0.95 .
C136 H136 0.95 .
C14 N143 1.448(12) 2_655
C14 H14A 0.99 .
C14 H14B 0.99 .
N141 C142 1.332(11) .
N141 C145 1.402(13) .
C142 N143 1.363(12) .
N143 C144 1.354(13) .
N143 C14 1.448(12) 2_655
C144 C145 1.329(15) .
C144 H144 0.95 .
C145 H145 0.95 .
C21 N221 1.470(13) .
C21 C211 1.539(13) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C211 N212 1.345(11) .
C211 C216 1.402(16) .
N212 C213 1.406(13) .
C213 C214 1.351(16) .
C213 C24 1.514(12) .
C214 C215 1.354(16) .
C214 H214 0.95 .
C215 C216 1.388(17) .
C215 H215 0.95 .
C216 H216 0.95 .
C22 N223 1.422(13) .
C22 C233 1.539(13) .
C22 H22A 0.99 .
C22 H22B 0.99 .
N221 C222 1.372(12) .
N221 C225 1.378(13) .
C222 N223 1.345(12) .
N223 C224 1.378(13) .
C224 C225 1.309(15) .
C224 H224 0.95 .
C225 H225 0.95 .
C23 N241 1.507(14) .
C23 C231 1.562(15) .
C23 H23A 0.99 .
C23 H23B 0.99 .
C231 C236 1.355(15) .
C231 N232 1.361(12) .
N232 C233 1.323(12) .
C233 C234 1.383(15) .
C234 C235 1.419(16) .
C234 H234 0.95 .
C235 C236 1.332(16) .
C235 H235 0.95 .
C236 H236 0.95 .
C24 N243 1.444(13) .
C24 H24A 0.99 .
C24 H24B 0.99 .
N241 C245 1.335(14) .
N241 C242 1.363(13) .
C242 N243 1.352(14) .
C242 Hg2 2.055(12) 7_666
N243 C244 1.401(13) .
C244 C245 1.360(16) .
C244 H244 0.95 .
C245 H245 0.95 .
C31 N321 1.517(14) .
C31 C311 1.537(16) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C311 C316 1.362(17) .
C311 N312 1.375(13) .
N312 C313 1.385(13) .
C313 C314 1.399(16) .
C313 C34 1.507(14) .
C314 C315 1.488(16) .
C314 H314 0.95 .
C315 C316 1.283(17) .
C315 H315 0.95 .
C316 H316 0.95 .
C32 N323 1.448(13) .
C32 C333 1.481(12) .
C32 H32A 0.99 .
C32 H32B 0.99 .
N321 C325 1.340(14) .
N321 C322 1.367(13) .
C322 N323 1.351(13) .
N323 C324 1.379(15) .
C324 C325 1.356(17) .
C324 H324 0.95 .
C325 H325 0.95 .
C33 N341 1.453(13) .
C33 C331 1.455(12) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C331 N332 1.365(11) .
C331 C336 1.386(14) .
N332 C333 1.362(11) .
C333 C334 1.350(14) .
C334 C335 1.435(14) .
C334 H334 0.95 .
C335 C336 1.410(13) .
C335 H335 0.95 .
C336 H336 0.95 .
C34 N343 1.422(14) .
C34 H34A 0.99 .
C34 H34B 0.99 .
N341 C342 1.346(13) .
N341 C345 1.405(14) .
C342 N343 1.297(14) .
C342 Hg3 2.130(11) 7_656
N343 C344 1.428(15) .
C344 C345 1.329(15) .
C344 H344 0.95 .
C345 H345 0.95 .
O10 S10 1.454(8) .
S10 C101 1.813(12) .
S10 C102 1.834(16) .
C101 H10A 0.98 .
C101 H10B 0.98 .
C101 H10C 0.98 .
C102 H10D 0.98 .
C102 H10E 0.98 .
C102 H10F 0.98 .
O20 S20 1.509(8) .
S20 C202 1.640(14) .
S20 C201 1.769(12) .
C201 H20A 0.98 .
C201 H20B 0.98 .
C201 H20C 0.98 .
C202 H20D 0.98 .
C202 H20E 0.98 .
C202 H20F 0.98 .
O30 S30 1.450(9) .
S30 C302 1.658(15) .
S30 C301 2.02(2) .
C301 H30A 0.98 .
C301 H30B 0.98 .
C301 H30C 0.98 .
C302 H30D 0.98 .
C302 H30E 0.98 .
C302 H30F 0.98 .
O04 O05 1.64(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_4
N121 C11 C111 N112 -31.1(12) . .
N121 C11 C111 C116 156.0(8) . .
C116 C111 N112 C113 -0.1(13) . .
C11 C111 N112 C113 -172.7(8) . .
C111 N112 C113 C114 -1.5(14) . .
C111 N112 C113 C12 -177.5(8) . .
N112 C113 C114 C115 1.4(15) . .
C12 C113 C114 C115 177.3(9) . .
C113 C114 C115 C116 0.4(16) . .
C114 C115 C116 C111 -1.9(15) . .
N112 C111 C116 C115 1.8(15) . .
C11 C111 C116 C115 174.3(9) . .
N112 C113 C12 N123 22.9(12) . 2_655
C114 C113 C12 N123 -153.3(9) . 2_655
C111 C11 N121 C122 -92.7(9) . .
C111 C11 N121 C125 92.1(10) . .
C125 N121 C122 N123 1.7(8) . .
C11 N121 C122 N123 -174.1(6) . .
C125 N121 C122 Hg1 -179.7(5) . .
C11 N121 C122 Hg1 4.5(11) . .
C142 Hg1 C122 N121 89.4(10) . .
Br11 Hg1 C122 N121 -51.5(7) . .
Br12 Hg1 C122 N121 -144.9(6) . .
C142 Hg1 C122 N123 -92.3(10) . .
Br11 Hg1 C122 N123 126.8(6) . .
Br12 Hg1 C122 N123 33.4(7) . .
N121 C122 N123 C124 -3.5(8) . .
Hg1 C122 N123 C124 177.9(5) . .
N121 C122 N123 C12 -176.9(6) . 2_655
Hg1 C122 N123 C12 4.5(10) . 2_655
C122 N123 C124 C125 4.2(9) . .
C12 N123 C124 C125 177.4(7) 2_655 .
N123 C124 C125 N121 -3.1(9) . .
C122 N121 C125 C124 0.9(9) . .
C11 N121 C125 C124 176.7(7) . .
N141 C13 C131 N132 50.9(11) . .
N141 C13 C131 C136 -130.7(9) . .
C136 C131 N132 C133 2.6(14) . .
C13 C131 N132 C133 -179.0(8) . .
C131 N132 C133 C134 -1.6(13) . .
C131 N132 C133 C14 -178.5(8) . .
N132 C133 C134 C135 -0.5(14) . .
C14 C133 C134 C135 176.4(9) . .
C133 C134 C135 C136 1.7(15) . .
C134 C135 C136 C131 -0.7(15) . .
N132 C131 C136 C135 -1.5(14) . .
C13 C131 C136 C135 -179.7(9) . .
N132 C133 C14 N143 -33.9(12) . 2_655
C134 C133 C14 N143 149.2(9) . 2_655
C131 C13 N141 C142 -138.7(8) . .
C131 C13 N141 C145 43.4(11) . .
C145 N141 C142 N143 -1.2(9) . .
C13 N141 C142 N143 -179.3(7) . .
C145 N141 C142 Hg1 -179.3(6) . .
C13 N141 C142 Hg1 2.5(11) . .
C122 Hg1 C142 N141 69.6(12) . .
Br11 Hg1 C142 N141 -150.9(6) . .
Br12 Hg1 C142 N141 -60.3(7) . .
C122 Hg1 C142 N143 -108.0(10) . .
Br11 Hg1 C142 N143 31.5(8) . .
Br12 Hg1 C142 N143 122.1(7) . .
N141 C142 N143 C144 1.5(9) . .
Hg1 C142 N143 C144 179.5(6) . .
N141 C142 N143 C14 -174.2(7) . 2_655
Hg1 C142 N143 C14 3.9(12) . 2_655
C142 N143 C144 C145 -1.3(10) . .
C14 N143 C144 C145 174.6(8) 2_655 .
N143 C144 C145 N141 0.5(10) . .
C142 N141 C145 C144 0.5(10) . .
C13 N141 C145 C144 178.7(7) . .
N221 C21 C211 N212 -39.4(13) . .
N221 C21 C211 C216 148.0(10) . .
C216 C211 N212 C213 -4.4(14) . .
C21 C211 N212 C213 -177.2(9) . .
C211 N212 C213 C214 4.2(17) . .
C211 N212 C213 C24 -179.3(9) . .
N212 C213 C214 C215 -1(2) . .
C24 C213 C214 C215 -177.2(13) . .
C213 C214 C215 C216 -2(2) . .
C214 C215 C216 C211 1(2) . .
N212 C211 C216 C215 1.9(19) . .
C21 C211 C216 C215 174.2(12) . .
C211 C21 N221 C222 -74.2(11) . .
C211 C21 N221 C225 101.2(10) . .
C225 N221 C222 N223 1.8(9) . .
C21 N221 C222 N223 177.7(7) . .
C225 N221 C222 Hg2 174.9(6) . .
C21 N221 C222 Hg2 -9.2(11) . .
C242 Hg2 C222 N223 -87.3(16) 7_666 .
Br22 Hg2 C222 N223 43.7(7) . .
Br21 Hg2 C222 N223 130.2(7) . .
C242 Hg2 C222 N221 101.5(14) 7_666 .
Br22 Hg2 C222 N221 -127.5(7) . .
Br21 Hg2 C222 N221 -41.1(7) . .
N221 C222 N223 C224 0.0(9) . .
Hg2 C222 N223 C224 -173.0(6) . .
N221 C222 N223 C22 -179.2(7) . .
Hg2 C222 N223 C22 7.7(11) . .
C233 C22 N223 C222 122.1(10) . .
C233 C22 N223 C224 -57.0(12) . .
C222 N223 C224 C225 -1.9(10) . .
C22 N223 C224 C225 177.4(8) . .
N223 C224 C225 N221 2.8(9) . .
C222 N221 C225 C224 -3.0(10) . .
C21 N221 C225 C224 -178.9(7) . .
N241 C23 C231 C236 -137.4(13) . .
N241 C23 C231 N232 44.7(14) . .
C236 C231 N232 C233 -1(2) . .
C23 C231 N232 C233 176.9(10) . .
C231 N232 C233 C234 3(2) . .
C231 N232 C233 C22 -178.9(11) . .
N223 C22 C233 N232 -46.1(14) . .
N223 C22 C233 C234 132.1(13) . .
N232 C233 C234 C235 -4(2) . .
C22 C233 C234 C235 178.3(13) . .
C233 C234 C235 C236 2(2) . .
C234 C235 C236 C231 -1(2) . .
N232 C231 C236 C235 0(2) . .
C23 C231 C236 C235 -177.8(13) . .
C214 C213 C24 N243 -149.1(12) . .
N212 C213 C24 N243 34.3(14) . .
C231 C23 N241 C245 67.3(12) . .
C231 C23 N241 C242 -118.7(10) . .
C245 N241 C242 N243 -4.6(10) . .
C23 N241 C242 N243 -179.0(7) . .
C245 N241 C242 Hg2 177.2(7) . 7_666
C23 N241 C242 Hg2 2.7(12) . 7_666
N241 C242 N243 C244 3.5(9) . .
Hg2 C242 N243 C244 -178.2(6) 7_666 .
N241 C242 N243 C24 -176.6(7) . .
Hg2 C242 N243 C24 1.7(12) 7_666 .
C213 C24 N243 C242 76.1(12) . .
C213 C24 N243 C244 -104.0(11) . .
C242 N243 C244 C245 -1.4(10) . .
C24 N243 C244 C245 178.7(8) . .
C242 N241 C245 C244 3.8(10) . .
C23 N241 C245 C244 178.3(8) . .
N243 C244 C245 N241 -1.4(10) . .
N321 C31 C311 C316 149.7(11) . .
N321 C31 C311 N312 -35.4(14) . .
C316 C311 N312 C313 -3.0(18) . .
C31 C311 N312 C313 -177.5(9) . .
C311 N312 C313 C314 3.1(15) . .
C311 N312 C313 C34 175.7(10) . .
N312 C313 C314 C315 -2.8(17) . .
C34 C313 C314 C315 -174.8(11) . .
C313 C314 C315 C316 2.1(19) . .
C314 C315 C316 C311 -1.6(18) . .
N312 C311 C316 C315 2(2) . .
C31 C311 C316 C315 176.3(11) . .
C311 C31 N321 C325 112.0(12) . .
C311 C31 N321 C322 -72.8(12) . .
C325 N321 C322 N323 1.1(9) . .
C31 N321 C322 N323 -174.6(8) . .
C325 N321 C322 Hg3 177.9(6) . .
C31 N321 C322 Hg3 2.1(12) . .
C342 Hg3 C322 N323 -94.2(14) 7_656 .
Br31 Hg3 C322 N323 127.9(7) . .
Br32 Hg3 C322 N323 41.1(7) . .
C342 Hg3 C322 N321 89.8(14) 7_656 .
Br31 Hg3 C322 N321 -48.1(8) . .
Br32 Hg3 C322 N321 -134.9(7) . .
N321 C322 N323 C324 -0.7(9) . .
Hg3 C322 N323 C324 -177.6(6) . .
N321 C322 N323 C32 -177.8(7) . .
Hg3 C322 N323 C32 5.4(12) . .
C333 C32 N323 C322 104.7(11) . .
C333 C32 N323 C324 -72.1(12) . .
C322 N323 C324 C325 0.1(10) . .
C32 N323 C324 C325 177.3(8) . .
C322 N321 C325 C324 -1.1(11) . .
C31 N321 C325 C324 174.5(8) . .
N323 C324 C325 N321 0.5(10) . .
N341 C33 C331 N332 46.6(13) . .
N341 C33 C331 C336 -139.6(10) . .
C336 C331 N332 C333 2.1(15) . .
C33 C331 N332 C333 175.7(9) . .
C331 N332 C333 C334 -3.2(16) . .
C331 N332 C333 C32 -179.1(10) . .
N323 C32 C333 C334 143.6(11) . .
N323 C32 C333 N332 -40.4(14) . .
N332 C333 C334 C335 2.9(19) . .
C32 C333 C334 C335 178.7(11) . .
C333 C334 C335 C336 -1.2(18) . .
N332 C331 C336 C335 -0.6(17) . .
C33 C331 C336 C335 -174.0(10) . .
C334 C335 C336 C331 0.1(17) . .
N312 C313 C34 N343 41.9(15) . .
C314 C313 C34 N343 -146.2(12) . .
C331 C33 N341 C342 -127.8(10) . .
C331 C33 N341 C345 48.7(11) . .
C345 N341 C342 N343 1.1(9) . .
C33 N341 C342 N343 178.0(8) . .
C345 N341 C342 Hg3 173.8(6) . 7_656
C33 N341 C342 Hg3 -9.3(12) . 7_656
N341 C342 N343 C34 -178.0(8) . .
Hg3 C342 N343 C34 9.8(14) 7_656 .
N341 C342 N343 C344 0.7(10) . .
Hg3 C342 N343 C344 -171.5(6) 7_656 .
C313 C34 N343 C342 77.1(14) . .
C313 C34 N343 C344 -101.5(11) . .
C342 N343 C344 C345 -2.2(10) . .
C34 N343 C344 C345 176.6(8) . .
N343 C344 C345 N341 2.8(10) . .
C342 N341 C345 C344 -2.5(10) . .
C33 N341 C345 C344 -179.7(8) . .
