#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504102.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_4504102
loop_
_publ_author_name
'Wang, Xiao-Feng'
'Lv, Yang'
'Okamura, Taka-aki'
'Kawaguchi, Hiroyuki'
'Wu, Gang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Structure Variation of Mercury(II) Halide Complexes with Different
 Imidazole-Containing Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1125
_journal_paper_doi               10.1021/cg060814c
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C16 H17 Br3 Hg N4 O0.50 '
_chemical_formula_sum            'C16 H17 Br3 Hg N4 O0.5'
_chemical_formula_weight         713.64
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.365(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.930(5)
_cell_length_b                   9.969(4)
_cell_length_c                   15.716(6)
_cell_measurement_reflns_used    6134
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2025.7(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9845
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30924
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    13.562
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1320.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.25
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4591
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                3602
_reflns_number_total             4840
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg060814csi20070307_054928.cif
_cod_data_source_block           2
_cod_original_cell_volume        2025.8(14)
_cod_original_formula_sum        'C16 H17 Br3 Hg N4 O0.50 '
_cod_database_code               4504102
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y,-z+1/2
x,-y,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
Hg(1) Hg 0.75249(2) 0.98434(2) 0.13848(2) 0.03659(8) Uani 1.00 1 d .
Br(1) Br 0.61700(5) 0.80167(7) 0.13791(4) 0.0479(2) Uani 1.00 1 d .
Br(2) Br 0.95066(5) 0.97455(6) 0.12870(4) 0.0374(2) Uani 1.00 1 d .
Br(3) Br 1.18706(6) 1.47949(8) 0.36654(5) 0.0552(2) Uani 1.00 1 d .
O(1) O 0.4264(13) 0.471(1) 0.1649(10) 0.094(4) Uiso 0.50 1 d P
N(1) N 0.7290(4) 1.0831(5) 0.2670(3) 0.038(1) Uani 1.00 1 d .
N(2) N 0.7682(4) 1.1843(5) 0.3863(3) 0.034(1) Uani 1.00 1 d .
N(3) N 0.7252(4) 1.8774(5) 0.5259(3) 0.036(1) Uani 1.00 1 d .
N(4) N 0.7599(4) 1.7771(5) 0.4044(3) 0.035(1) Uani 1.00 1 d .
C(1) C 0.7998(5) 1.1520(6) 0.3085(4) 0.036(2) Uani 1.00 1 d .
C(2) C 0.6487(5) 1.0666(7) 0.3222(4) 0.040(2) Uani 1.00 1 d .
C(3) C 0.6717(5) 1.1298(6) 0.3953(4) 0.041(2) Uani 1.00 1 d .
C(4) C 0.8289(5) 1.2535(6) 0.4516(4) 0.043(2) Uani 1.00 1 d .
C(5) C 0.8849(5) 1.3743(6) 0.4176(3) 0.034(2) Uani 1.00 1 d .
C(6) C 0.9918(5) 1.3705(6) 0.4088(4) 0.037(2) Uani 1.00 1 d .
C(7) C 1.0412(6) 1.4830(6) 0.3778(4) 0.038(2) Uani 1.00 1 d .
C(8) C 0.9875(5) 1.5977(6) 0.3555(4) 0.035(2) Uani 1.00 1 d .
C(9) C 0.8809(5) 1.5988(6) 0.3617(3) 0.032(2) Uani 1.00 1 d .
C(10) C 0.8297(5) 1.4879(5) 0.3932(4) 0.033(2) Uani 1.00 1 d .
C(11) C 0.8213(5) 1.7228(6) 0.3343(4) 0.037(2) Uani 1.00 1 d .
C(12) C 0.7979(5) 1.8511(6) 0.4703(4) 0.033(2) Uani 1.00 1 d .
C(13) C 0.6368(5) 1.8175(6) 0.4945(5) 0.051(2) Uani 1.00 1 d .
C(14) C 0.6577(5) 1.7571(7) 0.4205(5) 0.052(2) Uani 1.00 1 d .
C(15) C 0.4296(9) 0.4395(13) 0.2476(9) 0.115(4) Uiso 1.00 1 d .
C(16) C 0.507(2) 0.427(3) 0.135(2) 0.124(9) Uiso 0.50 1 d P
C(17) C 0.446(2) 0.350(3) 0.317(2) 0.109(7) Uiso 0.50 1 d P
H(1) H 0.8667(5) 1.1761(6) 0.2855(4) 0.043(2) Uiso 1.00 1 c .
H(2) H 0.5857(5) 1.0174(7) 0.3098(4) 0.048(2) Uiso 1.00 1 c .
H(3) H 0.6281(5) 1.1358(6) 0.4451(4) 0.049(2) Uiso 1.00 1 c .
H(4) H 0.7834(5) 1.2820(6) 0.4970(4) 0.051(2) Uiso 1.00 1 c .
H(5) H 0.8796(5) 1.1908(6) 0.4741(4) 0.051(2) Uiso 1.00 1 c .
H(6) H 1.0304(5) 1.2906(6) 0.4243(4) 0.044(2) Uiso 1.00 1 c .
H(7) H 1.0245(5) 1.6762(6) 0.3355(4) 0.042(2) Uiso 1.00 1 c .
H(8) H 0.7550(5) 1.4888(5) 0.3981(4) 0.039(2) Uiso 1.00 1 c .
H(9) H 0.7756(5) 1.6998(6) 0.2873(4) 0.045(2) Uiso 1.00 1 c .
H(10) H 0.8701(5) 1.7907(6) 0.3160(4) 0.044(2) Uiso 1.00 1 c .
H(11) H 0.8693(5) 1.8802(6) 0.4756(4) 0.039(2) Uiso 1.00 1 c .
H(12) H 0.5699(5) 1.8191(6) 0.5222(5) 0.061(2) Uiso 1.00 1 c .
H(13) H 0.6094(5) 1.7077(7) 0.3849(5) 0.062(2) Uiso 1.00 1 c .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Hg Hg -2.389 9.227
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.290 2.459
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_publ_flag
Br(1) Hg(1) Br(2) 131.60(2) yes
Br(1) Hg(1) N(1) 102.7(1) yes
Br(2) Hg(1) N(1) 102.1(1) yes
C(15) O(1) C(16) 105(1) yes
C(1) N(1) C(2) 106.1(5) yes
C(1) N(1) Hg(1) 124.9(4) yes
C(2) N(1) Hg(1) 128.2(4) yes
C(1) N(2) C(3) 106.5(5) yes
C(1) N(2) C(4) 126.3(5) yes
C(3) N(2) C(4) 127.0(5) yes
C(12) N(3) C(13) 105.7(5) yes
C(11) N(4) C(12) 125.3(5) yes
C(11) N(4) C(14) 128.1(5) yes
C(12) N(4) C(14) 106.5(5) yes
H(1) C(1) N(1) 124.4(6) no
H(1) C(1) N(2) 124.2(7) no
N(1) C(1) N(2) 111.4(5) yes
C(3) C(2) H(2) 126.2(7) no
C(3) C(2) N(1) 108.8(6) yes
H(2) C(2) N(1) 125.0(7) no
H(3) C(3) N(2) 126.4(7) no
H(3) C(3) C(2) 126.4(7) no
N(2) C(3) C(2) 107.2(5) yes
C(5) C(4) H(4) 108.8(7) no
C(5) C(4) H(5) 108.7(7) no
C(5) C(4) N(2) 112.7(5) yes
H(4) C(4) H(5) 109.5(8) no
H(4) C(4) N(2) 109.2(7) no
H(5) C(4) N(2) 108.1(6) no
C(6) C(5) C(10) 120.2(6) yes
C(6) C(5) C(4) 119.6(5) yes
C(10) C(5) C(4) 120.2(6) yes
C(7) C(6) H(6) 121.1(7) no
C(7) C(6) C(5) 118.4(6) yes
H(6) C(6) C(5) 120.5(7) no
C(8) C(7) Br(3) 119.3(5) yes
C(8) C(7) C(6) 121.9(6) yes
Br(3) C(7) C(6) 118.7(5) yes
C(9) C(8) H(7) 120.7(7) no
C(9) C(8) C(7) 119.2(6) yes
H(7) C(8) C(7) 120.1(7) no
C(10) C(9) C(11) 120.7(6) yes
C(10) C(9) C(8) 119.9(5) yes
C(11) C(9) C(8) 119.4(5) yes
H(8) C(10) C(5) 119.6(6) no
H(8) C(10) C(9) 120.0(6) no
C(5) C(10) C(9) 120.3(6) yes
H(9) C(11) H(10) 109.5(7) no
H(9) C(11) N(4) 109.3(7) no
H(9) C(11) C(9) 109.2(6) no
H(10) C(11) N(4) 108.8(6) no
H(10) C(11) C(9) 108.8(7) no
N(4) C(11) C(9) 111.4(5) yes
H(11) C(12) N(3) 124.6(6) no
H(11) C(12) N(4) 124.5(6) no
N(3) C(12) N(4) 111.0(5) yes
C(14) C(13) H(12) 125.6(8) no
C(14) C(13) N(3) 109.5(6) yes
H(12) C(13) N(3) 124.9(8) no
H(13) C(14) N(4) 126.1(8) no
H(13) C(14) C(13) 126.6(8) no
N(4) C(14) C(13) 107.3(6) yes
C(17) C(15) O(1) 153(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg(1) Br(1) 2.5269(7) yes
Hg(1) Br(2) 2.5697(7) yes
Hg(1) N(1) 2.270(5) yes
Br(3) C(7) 1.896(7) yes
O(1) C(15) 1.34(2) yes
O(1) C(16) 1.23(3) yes
N(1) C(1) 1.314(8) yes
N(1) C(2) 1.367(8) yes
N(2) C(1) 1.331(7) yes
N(2) C(3) 1.368(8) yes
N(2) C(4) 1.462(8) yes
N(3) C(12) 1.314(8) yes
N(3) C(13) 1.378(8) yes
N(4) C(11) 1.465(8) yes
N(4) C(12) 1.361(7) yes
N(4) C(14) 1.362(8) yes
C(1) H(1) 0.970(9) no
C(2) C(3) 1.341(9) yes
C(2) H(2) 0.970(9) no
C(3) H(3) 0.970(9) no
C(4) C(5) 1.505(9) yes
C(4) H(4) 0.970(9) no
C(4) H(5) 0.970(9) no
C(5) C(6) 1.391(9) yes
C(5) C(10) 1.391(8) yes
C(6) C(7) 1.381(9) yes
C(6) H(6) 0.970(9) no
C(7) C(8) 1.382(9) yes
C(8) C(9) 1.383(9) yes
C(8) H(7) 0.970(8) no
C(9) C(10) 1.382(8) yes
C(9) C(11) 1.517(8) yes
C(10) H(8) 0.97(1) no
C(11) H(9) 0.970(8) no
C(11) H(10) 0.970(9) no
C(12) H(11) 0.970(9) no
C(13) C(14) 1.34(1) yes
C(13) H(12) 0.97(1) no
C(14) H(13) 0.97(1) no
C(15) C(17) 1.42(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Hg(1) N(1) 2.270(5) yes 55501
Hg(1) C(1) 3.207(6) yes 55501
Hg(1) C(2) 3.296(6) yes 55501
Hg(1) H(1) 3.336(6) no 55501
Hg(1) H(2) 3.476(6) no 55501
Br(1) H(2) 3.479(6) no 55501
Br(1) H(2) 3.492(6) no 65502
Br(2) H(1) 3.365(6) no 55501
Br(2) H(1) 3.375(6) no 75502
Br(2) H(5) 3.481(6) no 75502
Br(2) H(6) 3.269(6) no 75502
Br(3) C(6) 2.832(6) yes 55501
Br(3) C(8) 2.841(6) yes 55501
Br(3) H(6) 2.915(6) no 55501
Br(3) H(7) 2.913(6) no 55501
Br(3) H(9) 3.304(6) no 75502
O(1) O(1) 3.27(2) yes 65502
O(1) C(15) 2.33(2) yes 65502
O(1) C(16) 3.28(3) yes 65502
O(1) C(17) 2.69(3) yes 55501
O(1) C(17) 2.06(3) yes 65502
N(1) Hg(1) 2.270(5) yes 55501
N(1) N(2) 2.185(7) yes 55501
N(1) C(3) 2.201(8) yes 55501
N(1) C(4) 3.595(8) yes 55501
N(1) H(1) 2.027(8) no 55501
N(1) H(2) 2.081(8) no 55501
N(1) H(3) 3.140(8) no 55501
N(2) N(1) 2.185(7) yes 55501
N(2) C(2) 2.181(8) yes 55501
N(2) C(5) 2.469(8) yes 55501
N(2) C(6) 3.452(8) yes 55501
N(2) C(10) 3.131(7) yes 55501
N(2) H(1) 2.041(8) no 55501
N(2) H(2) 3.121(8) no 55501
N(2) H(3) 2.095(8) no 55501
N(2) H(4) 2.003(7) no 55501
N(2) H(5) 1.990(8) no 55501
N(2) H(6) 3.599(8) no 55501
N(2) H(8) 3.047(7) no 55501
N(3) N(4) 2.204(7) yes 55501
N(3) C(3) 3.317(8) yes 56501
N(3) C(14) 2.219(9) yes 55501
N(3) H(3) 3.131(8) no 56501
N(3) H(11) 2.029(8) no 55501
N(3) H(12) 2.090(8) no 55501
N(3) H(13) 3.157(9) no 55501
N(4) N(3) 2.204(7) yes 55501
N(4) C(2) 3.469(8) yes 56501
N(4) C(8) 3.533(8) yes 55501
N(4) C(9) 2.464(8) yes 55501
N(4) C(10) 3.027(7) yes 55501
N(4) C(13) 2.175(9) yes 55501
N(4) H(8) 2.877(7) no 55501
N(4) H(9) 2.006(7) no 55501
N(4) H(10) 2.000(8) no 55501
N(4) H(11) 2.071(8) no 55501
N(4) H(12) 3.113(9) no 55501
N(4) H(13) 2.086(8) no 55501
C(1) Hg(1) 3.207(6) yes 55501
C(1) C(2) 2.143(9) yes 55501
C(1) C(3) 2.163(9) yes 55501
C(1) C(4) 2.493(8) yes 55501
C(1) C(5) 3.006(8) yes 55501
C(1) H(2) 3.077(9) no 55501
C(1) H(3) 3.103(9) no 55501
C(1) H(4) 3.242(8) no 55501
C(1) H(5) 2.820(8) no 55501
C(2) Hg(1) 3.296(6) yes 55501
C(2) N(2) 2.181(8) yes 55501
C(2) C(1) 2.143(9) yes 55501
C(2) H(1) 3.081(9) no 55501
C(2) H(3) 2.070(9) no 55501
C(3) N(1) 2.201(8) yes 55501
C(3) C(1) 2.163(9) yes 55501
C(3) C(4) 2.533(9) yes 55501
C(3) H(1) 3.099(9) no 55501
C(3) H(2) 2.068(9) no 55501
C(3) H(4) 2.630(9) no 55501
C(3) H(5) 3.014(9) no 55501
C(4) N(1) 3.595(8) yes 55501
C(4) C(1) 2.493(8) yes 55501
C(4) C(3) 2.533(9) yes 55501
C(4) C(6) 2.503(9) yes 55501
C(4) C(10) 2.511(8) yes 55501
C(4) H(1) 2.769(8) no 55501
C(4) H(3) 2.851(9) no 55501
C(4) H(6) 2.668(9) no 55501
C(4) H(8) 2.668(8) no 55501
C(5) N(2) 2.469(8) yes 55501
C(5) C(1) 3.006(8) yes 55501
C(5) C(7) 2.381(9) yes 55501
C(5) C(8) 2.774(8) yes 55501
C(5) C(9) 2.405(8) yes 55501
C(5) H(1) 2.874(8) no 55501
C(5) H(4) 2.036(9) no 55501
C(5) H(5) 2.035(8) no 55501
C(5) H(6) 2.060(9) no 55501
C(5) H(8) 2.052(9) no 55501
C(6) Br(3) 2.832(6) yes 55501
C(6) N(2) 3.452(8) yes 55501
C(6) C(4) 2.503(9) yes 55501
C(6) C(8) 2.416(8) yes 55501
C(6) C(9) 2.788(8) yes 55501
C(6) C(10) 2.411(9) yes 55501
C(6) H(1) 3.175(8) no 55501
C(6) H(4) 3.163(9) no 55501
C(6) H(5) 2.527(9) no 55501
C(6) H(7) 3.286(8) no 55501
C(6) H(8) 3.284(9) no 55501
C(7) C(5) 2.381(9) yes 55501
C(7) C(9) 2.385(9) yes 55501
C(7) C(10) 2.75(1) yes 55501
C(7) H(6) 2.057(8) no 55501
C(7) H(7) 2.048(8) no 55501
C(8) Br(3) 2.841(6) yes 55501
C(8) N(4) 3.533(8) yes 55501
C(8) C(5) 2.774(8) yes 55501
C(8) C(6) 2.416(8) yes 55501
C(8) C(8) 3.334(8) yes 75502
C(8) C(10) 2.393(9) yes 55501
C(8) C(11) 2.505(9) yes 55501
C(8) H(6) 3.293(8) no 55501
C(8) H(7) 3.105(8) no 75502
C(8) H(8) 3.270(9) no 55501
C(8) H(9) 3.106(9) no 55501
C(8) H(10) 2.525(9) no 55501
C(9) N(4) 2.464(8) yes 55501
C(9) C(5) 2.405(8) yes 55501
C(9) C(6) 2.788(8) yes 55501
C(9) C(7) 2.385(9) yes 55501
C(9) C(12) 3.228(8) yes 55501
C(9) C(14) 3.422(9) yes 55501
C(9) H(7) 2.055(9) no 55501
C(9) H(7) 3.427(8) no 75502
C(9) H(8) 2.047(9) no 55501
C(9) H(9) 2.052(8) no 55501
C(9) H(10) 2.047(8) no 55501
C(9) H(11) 3.332(8) no 55501
C(10) O(1) 3.43(2) yes 66502
C(10) N(2) 3.131(7) yes 55501
C(10) N(4) 3.027(7) yes 55501
C(10) C(4) 2.511(8) yes 55501
C(10) C(6) 2.411(9) yes 55501
C(10) C(7) 2.75(1) yes 55501
C(10) C(8) 2.393(9) yes 55501
C(10) C(11) 2.520(8) yes 55501
C(10) C(14) 3.514(9) yes 55501
C(10) H(1) 3.573(8) no 55501
C(10) H(4) 2.692(8) no 55501
C(10) H(5) 3.286(8) no 55501
C(10) H(6) 3.290(9) no 55501
C(10) H(7) 3.273(9) no 55501
C(10) H(9) 2.776(8) no 55501
C(10) H(10) 3.296(8) no 55501
C(10) H(13) 3.596(9) no 55501
C(11) C(8) 2.505(9) yes 55501
C(11) C(10) 2.520(8) yes 55501
C(11) C(12) 2.511(8) yes 55501
C(11) C(14) 2.543(9) yes 55501
C(11) H(7) 2.668(9) no 55501
C(11) H(7) 3.374(8) no 75502
C(11) H(8) 2.682(8) no 55501
C(11) H(11) 2.785(8) no 55501
C(11) H(13) 2.862(9) no 55501
C(12) N(2) 3.593(7) yes 56501
C(12) C(3) 3.427(8) yes 56501
C(12) C(9) 3.228(8) yes 55501
C(12) C(11) 2.511(8) yes 55501
C(12) C(13) 2.146(9) yes 55501
C(12) C(14) 2.182(9) yes 55501
C(12) H(5) 3.547(8) no 56501
C(12) H(9) 3.259(8) no 55501
C(12) H(10) 2.672(8) no 55501
C(12) H(12) 3.080(9) no 55501
C(12) H(13) 3.122(9) no 55501
C(13) N(4) 2.175(9) yes 55501
C(13) C(3) 3.512(9) yes 56501
C(13) C(12) 2.146(9) yes 55501
C(13) H(2) 3.58(1) no 56501
C(13) H(3) 3.269(9) no 56501
C(13) H(11) 3.086(9) no 55501
C(13) H(13) 2.07(1) no 55501
C(14) O(1) 3.33(2) yes 66502
C(14) N(3) 2.219(9) yes 55501
C(14) C(2) 3.45(1) yes 56501
C(14) C(9) 3.422(9) yes 55501
C(14) C(10) 3.514(9) yes 55501
C(14) C(11) 2.543(9) yes 55501
C(14) C(12) 2.182(9) yes 55501
C(14) H(2) 3.26(1) no 56501
C(14) H(8) 2.978(9) no 55501
C(14) H(9) 2.660(9) no 55501
C(14) H(10) 3.227(9) no 55501
C(14) H(11) 3.116(9) no 55501
C(14) H(12) 2.06(1) no 55501
C(15) O(1) 2.33(2) yes 65502
C(15) C(15) 1.82(2) yes 65502
C(15) C(16) 2.04(3) yes 55501
C(15) C(16) 2.02(3) yes 65502
C(15) C(17) 2.11(3) yes 65502
C(16) O(1) 3.28(3) yes 65502
C(16) C(15) 2.04(3) yes 55501
C(16) C(15) 2.02(3) yes 65502
C(16) C(17) 3.07(4) yes 55501
C(17) O(1) 2.69(3) yes 55501
C(17) O(1) 2.06(3) yes 65502
C(17) C(15) 2.11(3) yes 65502
C(17) C(16) 3.07(4) yes 55501
C(17) C(17) 2.54(4) yes 65502
H(1) Hg(1) 3.336(6) no 55501
H(1) Br(2) 3.365(6) no 55501
H(1) Br(2) 3.375(6) no 75502
H(1) N(1) 2.027(8) no 55501
H(1) N(2) 2.041(8) no 55501
H(1) C(2) 3.081(9) no 55501
H(1) C(3) 3.099(9) no 55501
H(1) C(4) 2.769(8) no 55501
H(1) C(5) 2.874(8) no 55501
H(1) C(6) 3.175(8) no 55501
H(1) C(10) 3.573(8) no 55501
H(2) Hg(1) 3.476(6) no 55501
H(2) Br(1) 3.479(6) no 55501
H(2) Br(1) 3.492(7) no 65502
H(2) N(1) 2.081(8) no 55501
H(2) N(2) 3.121(8) no 55501
H(2) C(1) 3.077(9) no 55501
H(2) C(3) 2.068(9) no 55501
H(3) Br(1) 3.098(6) no 57504
H(3) N(1) 3.140(8) no 55501
H(3) N(2) 2.095(8) no 55501
H(3) C(1) 3.103(9) no 55501
H(3) C(2) 2.070(9) no 55501
H(3) C(4) 2.851(9) no 55501
H(4) Hg(1) 3.488(6) no 57504
H(4) Br(1) 3.208(6) no 57504
H(4) N(2) 2.003(7) no 55501
H(4) C(1) 3.242(8) no 55501
H(4) C(3) 2.630(9) no 55501
H(4) C(5) 2.036(9) no 55501
H(4) C(6) 3.163(9) no 55501
H(4) C(10) 2.692(8) no 55501
H(5) Hg(1) 3.532(6) no 57504
H(5) Br(2) 3.481(6) no 75502
H(5) Br(2) 3.072(6) no 57504
H(5) N(2) 1.990(8) no 55501
H(5) C(1) 2.820(8) no 55501
H(5) C(3) 3.014(9) no 55501
H(5) C(5) 2.035(8) no 55501
H(5) C(6) 2.527(9) no 55501
H(5) C(10) 3.286(8) no 55501
H(6) Br(2) 3.269(6) no 75502
H(6) Br(3) 2.915(6) no 55501
H(6) N(2) 3.599(8) no 55501
H(6) C(4) 2.668(9) no 55501
H(6) C(5) 2.060(9) no 55501
H(6) C(7) 2.057(8) no 55501
H(6) C(8) 3.293(8) no 55501
H(6) C(10) 3.290(9) no 55501
H(7) Br(2) 3.044(6) no 76502
H(7) Br(3) 2.913(6) no 55501
H(7) C(6) 3.286(8) no 55501
H(7) C(7) 2.048(8) no 55501
H(7) C(8) 3.105(8) no 75502
H(7) C(9) 2.055(9) no 55501
H(7) C(9) 3.427(8) no 75502
H(7) C(10) 3.273(9) no 55501
H(7) C(11) 2.668(9) no 55501
H(7) C(11) 3.374(8) no 75502
H(8) O(1) 2.55(2) no 66502
H(8) N(2) 3.047(7) no 55501
H(8) N(4) 2.877(7) no 55501
H(8) C(4) 2.668(8) no 55501
H(8) C(5) 2.052(9) no 55501
H(8) C(6) 3.284(9) no 55501
H(8) C(8) 3.270(9) no 55501
H(8) C(9) 2.047(9) no 55501
H(8) C(11) 2.682(8) no 55501
H(8) C(14) 2.978(9) no 55501
H(8) C(15) 3.33(1) no 66502
H(8) C(16) 3.48(3) no 66502
H(9) Br(1) 3.270(6) no 56501
H(9) Br(3) 3.304(6) no 75502
H(9) O(1) 3.55(2) no 66502
H(9) N(4) 2.006(7) no 55501
H(9) C(8) 3.106(9) no 55501
H(9) C(9) 2.052(8) no 55501
H(9) C(10) 2.776(8) no 55501
H(9) C(12) 3.259(8) no 55501
H(9) C(14) 2.660(9) no 55501
H(10) Br(2) 3.076(6) no 76502
H(10) N(1) 3.522(8) no 56501
H(10) N(4) 2.000(8) no 55501
H(10) C(8) 2.525(9) no 55501
H(10) C(9) 2.047(8) no 55501
H(10) C(10) 3.296(8) no 55501
H(10) C(12) 2.672(8) no 55501
H(10) C(14) 3.227(9) no 55501
H(11) Br(2) 3.007(6) no 76502
H(11) N(2) 3.584(7) no 56501
H(11) N(3) 2.029(8) no 55501
H(11) N(4) 2.071(8) no 55501
H(11) C(9) 3.332(8) no 55501
H(11) C(11) 2.785(8) no 55501
H(11) C(13) 3.086(9) no 55501
H(11) C(14) 3.116(9) no 55501
H(12) Br(1) 3.482(7) no 66502
H(12) N(3) 2.090(8) no 55501
H(12) N(4) 3.113(9) no 55501
H(12) C(12) 3.080(9) no 55501
H(12) C(14) 2.06(1) no 55501
H(12) C(16) 3.13(3) no 57504
H(13) Br(1) 3.092(7) no 66502
H(13) O(1) 2.53(2) no 66502
H(13) N(3) 3.157(9) no 55501
H(13) N(4) 2.086(8) no 55501
H(13) C(10) 3.596(9) no 55501
H(13) C(11) 2.862(9) no 55501
H(13) C(12) 3.122(9) no 55501
H(13) C(13) 2.07(1) no 55501
H(13) C(15) 3.42(2) no 66502
H(13) C(16) 3.20(3) no 66502
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_publ_flag
Br(1) Hg(1) N(1) C(1) 156.4(4) yes
Br(1) Hg(1) N(1) C(2) -12.0(5) yes
Br(2) Hg(1) N(1) C(1) 18.4(5) yes
Br(2) Hg(1) N(1) C(2) -150.1(5) yes
C(16) O(1) C(15) C(17) -47(3) yes
Hg(1) N(1) C(1) N(2) -172.5(4) yes
Hg(1) N(1) C(1) H(1) 7(1) no
C(2) N(1) C(1) N(2) -2.0(6) yes
C(2) N(1) C(1) H(1) 177.8(7) no
Hg(1) N(1) C(2) C(3) 172.0(5) yes
Hg(1) N(1) C(2) H(2) -8(1) no
C(1) N(1) C(2) C(3) 1.9(7) yes
C(1) N(1) C(2) H(2) -178.4(8) no
C(3) N(2) C(1) N(1) 1.3(6) yes
C(3) N(2) C(1) H(1) -178.5(7) no
C(4) N(2) C(1) N(1) 176.1(5) yes
C(4) N(2) C(1) H(1) -3(1) no
C(1) N(2) C(3) C(2) -0.1(7) yes
C(1) N(2) C(3) H(3) 180.0(8) no
C(4) N(2) C(3) C(2) -174.8(5) yes
C(4) N(2) C(3) H(3) 5(1) no
C(1) N(2) C(4) C(5) 46.4(8) yes
C(1) N(2) C(4) H(4) 167.4(6) no
C(1) N(2) C(4) H(5) -73.6(8) no
C(3) N(2) C(4) C(5) -139.8(6) yes
C(3) N(2) C(4) H(4) -18.8(9) no
C(3) N(2) C(4) H(5) 100.1(8) no
C(13) N(3) C(12) N(4) 0.2(6) yes
C(13) N(3) C(12) H(11) -179.5(7) no
C(12) N(3) C(13) C(14) -0.4(7) yes
C(12) N(3) C(13) H(12) 179.5(8) no
C(12) N(4) C(11) C(9) 77.5(7) yes
C(12) N(4) C(11) H(9) -161.9(6) no
C(12) N(4) C(11) H(10) -42.4(9) no
C(14) N(4) C(11) C(9) -97.4(7) yes
C(14) N(4) C(11) H(9) 23.3(9) no
C(14) N(4) C(11) H(10) 142.7(7) no
C(11) N(4) C(12) N(3) -175.6(5) yes
C(11) N(4) C(12) H(11) 4(1) no
C(14) N(4) C(12) N(3) 0.1(6) yes
C(14) N(4) C(12) H(11) 179.9(8) no
C(11) N(4) C(14) C(13) 175.3(5) yes
C(11) N(4) C(14) H(13) -4(1) no
C(12) N(4) C(14) C(13) -0.3(7) yes
C(12) N(4) C(14) H(13) 180.0(9) no
N(1) C(2) C(3) N(2) -1.1(8) yes
N(1) C(2) C(3) H(3) 178.8(8) no
H(2) C(2) C(3) N(2) 179.2(8) no
H(2) C(2) C(3) H(3) 0(1) no
N(2) C(4) C(5) C(6) -108.7(6) yes
N(2) C(4) C(5) C(10) 69.8(7) yes
H(4) C(4) C(5) C(6) 130.1(7) no
H(4) C(4) C(5) C(10) -51.4(8) no
H(5) C(4) C(5) C(6) 11.0(8) no
H(5) C(4) C(5) C(10) -170.5(6) no
C(4) C(5) C(6) C(7) -179.7(5) yes
C(4) C(5) C(6) H(6) 0.1(9) no
C(10) C(5) C(6) C(7) 1.9(8) yes
C(10) C(5) C(6) H(6) -178.4(7) no
C(4) C(5) C(10) C(9) -179.8(5) yes
C(4) C(5) C(10) H(8) -0.1(9) no
C(6) C(5) C(10) C(9) -1.4(8) yes
C(6) C(5) C(10) H(8) 178.4(6) no
C(5) C(6) C(7) Br(3) 179.4(4) yes
C(5) C(6) C(7) C(8) -0.1(9) yes
H(6) C(6) C(7) Br(3) -0.3(9) no
H(6) C(6) C(7) C(8) -179.9(7) no
Br(3) C(7) C(8) C(9) 178.3(5) yes
Br(3) C(7) C(8) H(7) -1.4(9) no
C(6) C(7) C(8) C(9) -2.1(9) yes
C(6) C(7) C(8) H(7) 178.1(7) no
C(7) C(8) C(9) C(10) 2.6(8) yes
C(7) C(8) C(9) C(11) -177.9(5) yes
H(7) C(8) C(9) C(10) -177.6(7) no
H(7) C(8) C(9) C(11) 1.9(9) no
C(8) C(9) C(10) C(5) -0.9(8) yes
C(8) C(9) C(10) H(8) 179.3(6) no
C(11) C(9) C(10) C(5) 179.6(5) yes
C(11) C(9) C(10) H(8) -0.2(9) no
C(8) C(9) C(11) N(4) -121.3(6) yes
C(8) C(9) C(11) H(9) 117.9(7) no
C(8) C(9) C(11) H(10) -1.4(8) no
C(10) C(9) C(11) N(4) 58.2(7) yes
C(10) C(9) C(11) H(9) -62.6(8) no
C(10) C(9) C(11) H(10) 178.0(6) no
N(3) C(13) C(14) N(4) 0.4(8) yes
N(3) C(13) C(14) H(13) -179.9(9) no
H(12) C(13) C(14) N(4) -179.5(8) no
H(12) C(13) C(14) H(13) 0(1) no
