#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302482.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_4302482
loop_
_publ_author_name
'Ruiqing Fan'
'Yulin Yang'
'Yanbin Yin'
'WuLiJi Hasi'
'Ying Mu'
_publ_contact_author_address
; 
Department of Chemistry 
Harbin Institute of Technology
Harbin 150001
People's republic of China 
;
_publ_contact_author_email       fanruiqing@163.com
_publ_contact_author_fax         '86 451 86413710'
_publ_contact_author_name        'Dr. Ruiqing Fan'
_publ_contact_author_phone       '86 451 86418270'
_publ_section_title
;
Syntheses and Structures of Blue-Luminescent Mercury(II) Complexes with
2,6-Bis(imino)pyridyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6034
_journal_page_last               6043
_journal_paper_doi               10.1021/ic900339u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C48 H47 Cl4 Hg2 N9'
_chemical_formula_weight         1292.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.14(3)
_cell_angle_beta                 97.30(3)
_cell_angle_gamma                93.55(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9830(18)
_cell_length_b                   12.591(3)
_cell_length_c                   22.783(5)
_cell_measurement_reflns_used    16077
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.89
_cell_volume                     2548.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16077
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.268
_exptl_absorpt_correction_T_max  0.5729
_exptl_absorpt_correction_T_min  0.1059
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.399
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+13.6257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                6985
_reflns_number_total             10288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900339u_si_001_1.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2548.4(9)
_cod_database_code               4302482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Hg1 Hg 0.83003(4) 0.98128(3) 0.234769(18) 0.04911(13) Uani 1 1 d . . .
Cl1 Cl 1.0020(4) 1.0656(3) 0.17639(15) 0.0743(9) Uani 1 1 d . . .
Cl2 Cl 0.6944(4) 1.0753(3) 0.30431(17) 0.0791(10) Uani 1 1 d . . .
N1 N 0.9883(10) 0.8959(8) 0.3111(4) 0.051(2) Uani 1 1 d . . .
N2 N 0.7689(8) 0.7946(6) 0.2357(3) 0.0404(17) Uani 1 1 d . . .
N3 N 0.6130(10) 0.9209(8) 0.1630(4) 0.056(2) Uani 1 1 d . . .
C1 C 0.9674(11) 0.7964(9) 0.3173(4) 0.048(2) Uani 1 1 d . . .
C2 C 0.8421(10) 0.7377(9) 0.2759(4) 0.046(2) Uani 1 1 d . . .
C3 C 0.8014(13) 0.6309(8) 0.2819(5) 0.052(3) Uani 1 1 d . . .
H3 H 0.8531 0.5917 0.3106 0.062 Uiso 1 1 calc R . .
C4 C 0.6801(13) 0.5847(9) 0.2432(5) 0.057(3) Uani 1 1 d . . .
H4 H 0.6489 0.5134 0.2458 0.068 Uiso 1 1 calc R . .
C5 C 0.6076(14) 0.6449(9) 0.2016(5) 0.057(3) Uani 1 1 d . . .
H5 H 0.5285 0.6135 0.1750 0.068 Uiso 1 1 calc R . .
C6 C 0.6494(11) 0.7518(8) 0.1980(4) 0.042(2) Uani 1 1 d . . .
C7 C 0.5707(11) 0.8243(9) 0.1567(5) 0.047(2) Uani 1 1 d . . .
C8 C 1.0581(13) 0.7344(9) 0.3624(5) 0.058(3) Uani 1 1 d . . .
H8A H 1.1468 0.7770 0.3791 0.087 Uiso 1 1 calc R . .
H8B H 1.0865 0.6705 0.3437 0.087 Uiso 1 1 calc R . .
H8C H 0.9989 0.7161 0.3933 0.087 Uiso 1 1 calc R . .
C9 C 0.4486(14) 0.7749(10) 0.1108(5) 0.065(3) Uani 1 1 d . . .
H9A H 0.3728 0.7381 0.1300 0.098 Uiso 1 1 calc R . .
H9B H 0.4907 0.7254 0.0855 0.098 Uiso 1 1 calc R . .
H9C H 0.4043 0.8296 0.0875 0.098 Uiso 1 1 calc R . .
C10 C 1.0952(11) 0.9643(9) 0.3493(5) 0.051(3) Uani 1 1 d . . .
C11 C 1.2252(14) 1.0021(11) 0.3280(7) 0.075(4) Uani 1 1 d . . .
H60A H 1.2445 0.9817 0.2902 0.090 Uiso 1 1 calc R . .
C12 C 1.3257(15) 1.0713(13) 0.3646(9) 0.089(5) Uani 1 1 d . . .
H12 H 1.4142 1.0971 0.3513 0.106 Uiso 1 1 calc R . .
C13 C 1.2963(18) 1.1018(12) 0.4197(9) 0.093(5) Uani 1 1 d . . .
H13 H 1.3631 1.1494 0.4437 0.112 Uiso 1 1 calc R . .
C14 C 1.170(2) 1.0625(15) 0.4390(7) 0.100(5) Uani 1 1 d . . .
H14 H 1.1528 1.0800 0.4775 0.120 Uiso 1 1 calc R . .
C15 C 1.0662(17) 0.9973(13) 0.4035(7) 0.089(4) Uani 1 1 d . . .
H15 H 0.9756 0.9757 0.4166 0.106 Uiso 1 1 calc R . .
C16 C 0.5424(12) 0.9981(10) 0.1266(5) 0.056(3) Uani 1 1 d . . .
C17 C 0.6122(15) 1.0434(11) 0.0837(6) 0.069(3) Uani 1 1 d . . .
H17 H 0.7044 1.0202 0.0761 0.083 Uiso 1 1 calc R . .
C19 C 0.4113(17) 1.1560(11) 0.0612(7) 0.084(5) Uani 1 1 d . . .
H19 H 0.3657 1.2084 0.0389 0.100 Uiso 1 1 calc R . .
C20 C 0.3427(14) 1.1110(13) 0.1040(8) 0.091(5) Uani 1 1 d . . .
H20 H 0.2487 1.1329 0.1102 0.110 Uiso 1 1 calc R . .
C21 C 0.4041(14) 1.0344(11) 0.1390(6) 0.071(4) Uani 1 1 d . . .
H21 H 0.3562 1.0075 0.1697 0.085 Uiso 1 1 calc R . .
C18A C 1.04057(4) 0.86089(3) 0.052276(17) 0.075(4) Uani 1 1 d . . .
H18A H 1.0664 0.9285 0.0698 0.090 Uiso 1 1 calc R . .
Hg1A Hg 1.15173(4) 0.54994(3) 0.176073(17) 0.04599(13) Uani 1 1 d R . .
Cl1A Cl 1.21934(4) 0.71669(3) 0.230055(17) 0.0662(8) Uani 1 1 d R . .
Cl2A Cl 1.31663(4) 0.47159(3) 0.112458(17) 0.0663(8) Uani 1 1 d R . .
N1A N 1.17592(4) 0.42322(3) 0.255145(17) 0.049(2) Uani 1 1 d R . .
N2A N 0.93368(4) 0.43569(3) 0.174935(17) 0.0442(19) Uani 1 1 d R . .
N3A N 0.94760(4) 0.59369(3) 0.098875(17) 0.047(2) Uani 1 1 d R . .
C1A C 1.06598(4) 0.35530(3) 0.259386(17) 0.046(2) Uani 1 1 d R . .
C2A C 0.92915(4) 0.36139(3) 0.214183(17) 0.047(2) Uani 1 1 d R . .
C3A C 0.80359(4) 0.29087(3) 0.214509(17) 0.057(3) Uani 1 1 d R . .
H3A H 0.8011 0.2396 0.2428 0.068 Uiso 1 1 calc R . .
C4A C 0.6830(13) 0.2998(9) 0.1715(5) 0.060(3) Uani 1 1 d . . .
H4A H 0.5976 0.2537 0.1702 0.072 Uiso 1 1 calc R . .
C5A C 0.6890(11) 0.3759(9) 0.1309(5) 0.056(3) Uani 1 1 d . . .
H5A H 0.6090 0.3800 0.1011 0.067 Uiso 1 1 calc R . .
C6A C 0.8133(10) 0.4474(8) 0.1337(4) 0.042(2) Uani 1 1 d . . .
C7A C 0.8264(11) 0.5338(9) 0.0929(4) 0.046(2) Uani 1 1 d . . .
C8A C 1.0598(16) 0.2735(10) 0.3037(5) 0.069(3) Uani 1 1 d . . .
H8A1 H 1.1414 0.2880 0.3350 0.103 Uiso 1 1 calc R . .
H8A2 H 1.0682 0.2046 0.2853 0.103 Uiso 1 1 calc R . .
H8A3 H 0.9660 0.2744 0.3196 0.103 Uiso 1 1 calc R . .
C9A C 0.6935(12) 0.5465(13) 0.0472(5) 0.072(4) Uani 1 1 d . . .
H9A1 H 0.7113 0.6093 0.0258 0.108 Uiso 1 1 calc R . .
H9A2 H 0.6052 0.5530 0.0665 0.108 Uiso 1 1 calc R . .
H9A3 H 0.6791 0.4853 0.0202 0.108 Uiso 1 1 calc R . .
C10A C 1.3141(11) 0.4209(8) 0.2928(4) 0.045(2) Uani 1 1 d . . .
C11A C 1.4099(13) 0.3375(10) 0.2883(5) 0.061(3) Uani 1 1 d . . .
H11A H 1.3820 0.2807 0.2611 0.073 Uiso 1 1 calc R . .
C12A C 1.5430(14) 0.3405(11) 0.3239(6) 0.067(3) Uani 1 1 d . . .
H12A H 1.6045 0.2843 0.3208 0.080 Uiso 1 1 calc R . .
C13A C 1.5905(14) 0.4226(12) 0.3640(6) 0.072(4) Uani 1 1 d . . .
H13A H 1.6829 0.4225 0.3876 0.087 Uiso 1 1 calc R . .
C14A C 1.4988(16) 0.5065(12) 0.3689(6) 0.081(4) Uani 1 1 d . . .
H14A H 1.5296 0.5635 0.3957 0.097 Uiso 1 1 calc R . .
C15A C 1.3602(12) 0.5045(10) 0.3334(5) 0.060(3) Uani 1 1 d . . .
H15A H 1.2980 0.5600 0.3371 0.072 Uiso 1 1 calc R . .
C16A C 0.9748(11) 0.6782(9) 0.0611(5) 0.050(3) Uani 1 1 d . . .
C17A C 1.0056(13) 0.7786(9) 0.0867(5) 0.056(3) Uani 1 1 d . . .
H17A H 1.0028 0.7906 0.1271 0.068 Uiso 1 1 calc R . .
C18 C 0.5487(18) 1.1244(12) 0.0506(6) 0.082(4) Uani 1 1 d . . .
H18 H 0.5989 1.1561 0.0218 0.098 Uiso 1 1 calc R . .
C19A C 1.0382(15) 0.8452(12) -0.0080(7) 0.077(4) Uani 1 1 d . . .
H19A H 1.0559 0.9022 -0.0316 0.092 Uiso 1 1 calc R . .
C20A C 1.0091(15) 0.7435(11) -0.0326(6) 0.070(3) Uani 1 1 d . . .
H20A H 1.0116 0.7311 -0.0729 0.084 Uiso 1 1 calc R . .
C21A C 0.9768(12) 0.6611(11) 0.0013(5) 0.060(3) Uani 1 1 d . . .
H21A H 0.9559 0.5928 -0.0160 0.072 Uiso 1 1 calc R . .
N4 N 1.376(3) 0.701(2) 0.4834(10) 0.173(9) Uani 1 1 d . . .
C22 C 1.307(3) 0.752(2) 0.5053(11) 0.121(7) Uani 1 1 d U . .
C23 C 1.209(4) 0.804(3) 0.5399(14) 0.202(13) Uani 1 1 d U . .
H23A H 1.2062 0.7690 0.5764 0.303 Uiso 1 1 calc R . .
H23B H 1.1102 0.8017 0.5184 0.303 Uiso 1 1 calc R . .
H23C H 1.2461 0.8772 0.5484 0.303 Uiso 1 1 calc R . .
N5 N 1.7500(17) 0.7934(15) 0.4256(7) 0.118(5) Uani 1 1 d . . .
C24 C 1.6445(18) 0.8065(14) 0.3943(7) 0.084(4) Uani 1 1 d . . .
C25 C 1.5160(19) 0.8159(15) 0.3523(8) 0.106(6) Uani 1 1 d . . .
H25A H 1.5187 0.7673 0.3191 0.159 Uiso 1 1 calc R . .
H25B H 1.5154 0.8875 0.3392 0.159 Uiso 1 1 calc R . .
H25C H 1.4268 0.7994 0.3703 0.159 Uiso 1 1 calc R . .
N6 N 0.999(2) 0.4699(16) 0.4108(10) 0.141(7) Uani 1 1 d . . .
C26 C 1.101(2) 0.4440(18) 0.4405(9) 0.108(6) Uani 1 1 d . . .
C27 C 1.233(3) 0.4143(16) 0.4758(9) 0.132(7) Uani 1 1 d . . .
H27A H 1.2857 0.3676 0.4528 0.197 Uiso 1 1 calc R . .
H27B H 1.2047 0.3782 0.5095 0.197 Uiso 1 1 calc R . .
H27C H 1.2964 0.4768 0.4889 0.197 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Hg1 Cl1 125.8(2) . . ?
N2 Hg1 N1 67.4(3) . . ?
Cl1 Hg1 N1 104.7(2) . . ?
N2 Hg1 Cl2 109.8(2) . . ?
Cl1 Hg1 Cl2 124.41(12) . . ?
N1 Hg1 Cl2 94.5(2) . . ?
N2 Hg1 N3 67.1(3) . . ?
Cl1 Hg1 N3 104.1(2) . . ?
N1 Hg1 N3 134.4(3) . . ?
Cl2 Hg1 N3 97.5(3) . . ?
C1 N1 C10 123.8(9) . . ?
C1 N1 Hg1 119.7(7) . . ?
C10 N1 Hg1 116.4(7) . . ?
C2 N2 C6 121.7(9) . . ?
C2 N2 Hg1 119.7(7) . . ?
C6 N2 Hg1 118.3(6) . . ?
C7 N3 C16 121.6(9) . . ?
C7 N3 Hg1 120.3(7) . . ?
C16 N3 Hg1 118.0(7) . . ?
N1 C1 C8 124.7(10) . . ?
N1 C1 C2 116.8(9) . . ?
C8 C1 C2 118.5(10) . . ?
N2 C2 C3 121.9(9) . . ?
N2 C2 C1 116.4(9) . . ?
C3 C2 C1 121.6(9) . . ?
C2 C3 C4 117.6(10) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.2(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N2 C6 C5 118.2(9) . . ?
N2 C6 C7 117.1(8) . . ?
C5 C6 C7 124.6(9) . . ?
N3 C7 C6 116.9(9) . . ?
N3 C7 C9 126.0(10) . . ?
C6 C7 C9 117.1(9) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.3(11) . . ?
C15 C10 N1 121.1(11) . . ?
C11 C10 N1 118.5(11) . . ?
C10 C11 C12 118.2(14) . . ?
C10 C11 H60A 120.9 . . ?
C12 C11 H60A 120.9 . . ?
C13 C12 C11 120.7(14) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.3(14) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.5(16) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 119.8(15) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C21 119.4(12) . . ?
C17 C16 N3 120.9(11) . . ?
C21 C16 N3 119.4(10) . . ?
C16 C17 C18 121.4(14) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C20 C19 C18 119.5(13) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 123.4(14) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C16 117.4(13) . . ?
C20 C21 H21 121.3 . . ?
C16 C21 H21 121.3 . . ?
C17A C18A C19A 121.0(8) . . ?
C17A C18A H18A 119.5 . . ?
C19A C18A H18A 119.5 . . ?
N2A Hg1A Cl1A 129.1 . . ?
N2A Hg1A Cl2A 109.1 . . ?
Cl1A Hg1A Cl2A 121.8 . . ?
N2A Hg1A N1A 67.6 . . ?
Cl1A Hg1A N1A 101.9 . . ?
Cl2A Hg1A N1A 98.5 . . ?
N2A Hg1A N3A 67.7 . . ?
Cl1A Hg1A N3A 103.3 . . ?
Cl2A Hg1A N3A 98.8 . . ?
N1A Hg1A N3A 135.2 . . ?
C1A N1A C10A 120.9(4) . . ?
C1A N1A Hg1A 119.1 . . ?
C10A N1A Hg1A 119.8(4) . . ?
C2A N2A C6A 120.7(4) . . ?
C2A N2A Hg1A 120.0 . . ?
C6A N2A Hg1A 119.3(4) . . ?
C7A N3A C16A 123.6(6) . . ?
C7A N3A Hg1A 117.3(4) . . ?
C16A N3A Hg1A 119.0(4) . . ?
N1A C1A C8A 126.8(5) . . ?
N1A C1A C2A 115.8 . . ?
C8A C1A C2A 117.4(5) . . ?
N2A C2A C3A 122.0 . . ?
N2A C2A C1A 117.4 . . ?
C3A C2A C1A 120.6 . . ?
C4A C3A C2A 117.6(5) . . ?
C4A C3A H3A 121.2 . . ?
C2A C3A H3A 121.2 . . ?
C5A C4A C3A 120.0(9) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.5(10) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
N2A C6A C5A 119.0(9) . . ?
N2A C6A C7A 117.1(8) . . ?
C5A C6A C7A 123.9(9) . . ?
N3A C7A C6A 118.5(7) . . ?
N3A C7A C9A 124.4(9) . . ?
C6A C7A C9A 117.1(9) . . ?
C1A C8A H8A1 109.5 . . ?
C1A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C1A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C15A C10A C11A 118.5(9) . . ?
C15A C10A N1A 119.8(8) . . ?
C11A C10A N1A 121.7(9) . . ?
C12A C11A C10A 119.6(11) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
C11A C12A C13A 122.7(12) . . ?
C11A C12A H12A 118.7 . . ?
C13A C12A H12A 118.7 . . ?
C12A C13A C14A 118.9(11) . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A H13A 120.5 . . ?
C13A C14A C15A 119.5(12) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C10A C15A C14A 120.8(12) . . ?
C10A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C17A C16A C21A 120.1(10) . . ?
C17A C16A N3A 117.6(9) . . ?
C21A C16A N3A 122.3(10) . . ?
C18A C17A C16A 119.2(10) . . ?
C18A C17A H17A 120.4 . . ?
C16A C17A H17A 120.4 . . ?
C19 C18 C17 118.8(13) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20A C19A C18A 118.6(11) . . ?
C20A C19A H19A 120.7 . . ?
C18A C19A H19A 120.7 . . ?
C21A C20A C19A 120.8(13) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C20A C21A C16A 120.2(13) . . ?
C20A C21A H21A 119.9 . . ?
C16A C21A H21A 119.9 . . ?
N4 C22 C23 170(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 175(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 178(3) . . ?
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 . . ?
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
Hg1 N2 2.382(8) . ?
Hg1 Cl1 2.389(3) . ?
Hg1 N1 2.429(9) . ?
Hg1 Cl2 2.434(3) . ?
Hg1 N3 2.443(8) . ?
N1 C1 1.271(14) . ?
N1 C10 1.433(12) . ?
N2 C2 1.319(12) . ?
N2 C6 1.356(12) . ?
N3 C7 1.249(13) . ?
N3 C16 1.426(14) . ?
C1 C8 1.501(14) . ?
C1 C2 1.510(14) . ?
C2 C3 1.387(14) . ?
C3 C4 1.393(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.482(14) . ?
C7 C9 1.504(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.350(18) . ?
C10 C11 1.385(17) . ?
C11 C12 1.39(2) . ?
C11 H60A 0.9300 . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.34(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.352(17) . ?
C16 C21 1.408(17) . ?
C17 C18 1.398(18) . ?
C17 H17 0.9300 . ?
C19 C20 1.34(2) . ?
C19 C18 1.37(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(18) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C18A C17A 1.368(11) . ?
C18A C19A 1.378(16) . ?
C18A H18A 0.9300 . ?
Hg1A N2A 2.3542 . ?
Hg1A Cl1A 2.3977 . ?
Hg1A Cl2A 2.4265 . ?
Hg1A N1A 2.4488 . ?
Hg1A N3A 2.4773 . ?
N1A C1A 1.2814 . ?
N1A C10A 1.419(9) . ?
N2A C2A 1.3204 . ?
N2A C6A 1.358(9) . ?
N3A C7A 1.275(10) . ?
N3A C16A 1.422(10) . ?
C1A C8A 1.472(11) . ?
C1A C2A 1.5078 . ?
C2A C3A 1.3925 . ?
C3A C4A 1.379(12) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.359(16) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.383(14) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.466(14) . ?
C7A C9A 1.502(13) . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A C15A 1.382(15) . ?
C10A C11A 1.408(15) . ?
C11A C12A 1.353(16) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.364(19) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.39(2) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.395(16) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.370(15) . ?
C16A C21A 1.374(16) . ?
C17A H17A 0.9300 . ?
C18 H18 0.9300 . ?
C19A C20A 1.37(2) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.355(16) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
N4 C22 1.07(3) . ?
C22 C23 1.43(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N5 C24 1.136(19) . ?
C24 C25 1.42(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N6 C26 1.14(2) . ?
C26 C27 1.42(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
