#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302485.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_4302485
loop_
_publ_author_name
'Ruiqing Fan'
'Yulin Yang'
'Yanbin Yin'
'WuLiJi Hasi'
'Ying Mu'
_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            'C25 H26 Cl2 Hg N4'
_chemical_formula_weight         653.99
_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                93.59(3)
_cell_angle_beta                 90.64(3)
_cell_angle_gamma                98.18(3)
_cell_formula_units_Z            4
_cell_length_a                   9.3470(19)
_cell_length_b                   12.994(3)
_cell_length_c                   21.585(4)
_cell_measurement_reflns_used    14162
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.95
_cell_volume                     2589.3(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 0.830
_diffrn_measured_fraction_theta_max 0.830
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14162
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.170
_exptl_absorpt_correction_T_max  1.0362
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.785
_exptl_crystal_size_mid          0.445
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9842
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                5080
_reflns_number_total             9842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900339u_si_001_4.cif
_cod_data_source_block           Complex4
_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        2589.3(9)
_cod_database_code               4302485
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 0.17764(5) 0.08780(3) 0.21715(2) 0.05493(16) Uani 1 1 d . . .
Cl1 Cl 0.1346(5) -0.0613(3) 0.27787(18) 0.0907(11) Uani 1 1 d . . .
Cl2 Cl 0.0016(3) 0.1557(2) 0.15401(15) 0.0679(8) Uani 1 1 d . . .
N1 N 0.2120(11) 0.2265(7) 0.2985(5) 0.060(3) Uani 1 1 d D . .
N2 N 0.4122(9) 0.1862(7) 0.2167(5) 0.057(2) Uani 1 1 d . . .
N3 N 0.3312(9) 0.0224(7) 0.1364(4) 0.052(2) Uani 1 1 d . . .
C1 C 0.3389(12) 0.2850(8) 0.3058(5) 0.057(3) Uani 1 1 d D . .
C2 C 0.4481(13) 0.2663(9) 0.2577(6) 0.059(3) Uani 1 1 d . . .
C3 C 0.5778(15) 0.3346(10) 0.2542(8) 0.082(4) Uani 1 1 d . . .
H3A H 0.6002 0.3905 0.2834 0.098 Uiso 1 1 calc R . .
C4 C 0.6708(14) 0.3181(10) 0.2075(8) 0.079(4) Uani 1 1 d . . .
H4A H 0.7550 0.3643 0.2029 0.095 Uiso 1 1 calc R . .
C5 C 0.6367(12) 0.2318(10) 0.1678(7) 0.070(4) Uani 1 1 d . . .
H5A H 0.7011 0.2171 0.1370 0.084 Uiso 1 1 calc R . .
C6 C 0.5089(12) 0.1665(9) 0.1726(5) 0.052(3) Uani 1 1 d . . .
C7 C 0.4605(13) 0.0724(8) 0.1303(5) 0.053(3) Uani 1 1 d . . .
C8 C 0.3773(15) 0.3640(10) 0.3568(7) 0.089(5) Uani 1 1 d . . .
H8A H 0.3051 0.3561 0.3881 0.134 Uiso 1 1 calc R . .
H8B H 0.3826 0.4321 0.3413 0.134 Uiso 1 1 calc R . .
H8C H 0.4694 0.3558 0.3744 0.134 Uiso 1 1 calc R . .
C9 C 0.5690(14) 0.0427(11) 0.0845(7) 0.083(4) Uani 1 1 d . . .
H9A H 0.5382 -0.0269 0.0671 0.124 Uiso 1 1 calc R . .
H9B H 0.6612 0.0458 0.1050 0.124 Uiso 1 1 calc R . .
H9C H 0.5770 0.0901 0.0519 0.124 Uiso 1 1 calc R . .
C10 C 0.1004(15) 0.2391(10) 0.3402(6) 0.065(3) Uani 1 1 d . . .
C11 C 0.0061(14) 0.3112(9) 0.3333(6) 0.061(3) Uani 1 1 d . . .
C12 C -0.1086(16) 0.3119(10) 0.3731(7) 0.075(4) Uani 1 1 d . . .
H12A H -0.1704 0.3615 0.3695 0.090 Uiso 1 1 calc R . .
C13 C -0.134(2) 0.2414(12) 0.4179(7) 0.092(5) Uani 1 1 d . . .
H13A H -0.2119 0.2438 0.4439 0.111 Uiso 1 1 calc R . .
C14 C -0.046(2) 0.1690(11) 0.4247(7) 0.087(5) Uani 1 1 d . . .
H14A H -0.0598 0.1232 0.4562 0.105 Uiso 1 1 calc R . .
C15 C 0.0620(19) 0.1652(12) 0.3837(7) 0.087(5) Uani 1 1 d . . .
H15A H 0.1144 0.1096 0.3847 0.105 Uiso 1 1 calc R . .
C16 C 0.0306(15) 0.3861(10) 0.2837(7) 0.078(4) Uani 1 1 d . . .
H16A H 0.0151 0.3490 0.2438 0.117 Uiso 1 1 calc R . .
H16B H 0.1280 0.4215 0.2870 0.117 Uiso 1 1 calc R . .
H16C H -0.0356 0.4360 0.2884 0.117 Uiso 1 1 calc R . .
C17 C 0.2759(12) -0.0647(11) 0.0972(6) 0.067(4) Uani 1 1 d . . .
C18 C 0.2863(19) -0.1609(13) 0.1131(8) 0.092(5) Uani 1 1 d . . .
C19 C 0.214(2) -0.2530(13) 0.0706(10) 0.126(7) Uani 1 1 d . . .
H19A H 0.2191 -0.3228 0.0762 0.151 Uiso 1 1 calc R . .
C20 C 0.137(2) -0.2153(14) 0.0213(9) 0.105(5) Uani 1 1 d DU . .
H20A H 0.0903 -0.2676 -0.0061 0.126 Uiso 1 1 calc R . .
C21 C 0.121(2) -0.1186(14) 0.0069(10) 0.135(7) Uani 1 1 d DU . .
H21 H 0.0659 -0.1059 -0.0273 0.080 Uiso 1 1 calc R . .
C22 C 0.1871(14) -0.0433(14) 0.0448(6) 0.092(5) Uani 1 1 d . . .
H22 H 0.1774 0.0253 0.0380 0.080 Uiso 1 1 calc R . .
C23 C 0.376(2) -0.1809(13) 0.1603(10) 0.120(7) Uani 1 1 d . . .
H23A H 0.4721 -0.1471 0.1539 0.179 Uiso 1 1 calc R . .
H23B H 0.3759 -0.2547 0.1609 0.179 Uiso 1 1 calc R . .
H23C H 0.3417 -0.1549 0.1992 0.179 Uiso 1 1 calc R . .
Hg1A Hg -0.42451(5) -0.35085(3) 0.28291(2) 0.05454(16) Uani 1 1 d . . .
Cl1A Cl -0.6189(4) -0.4585(3) 0.22485(17) 0.0799(10) Uani 1 1 d . . .
Cl2A Cl -0.2651(4) -0.4313(2) 0.34827(16) 0.0726(9) Uani 1 1 d . . .
N1A N -0.2626(10) -0.2941(7) 0.2009(4) 0.058(2) Uani 1 1 d D . .
N2A N -0.3769(9) -0.1659(6) 0.2826(4) 0.043(2) Uani 1 1 d . . .
N3A N -0.5505(9) -0.2644(6) 0.3651(4) 0.050(2) Uani 1 1 d D . .
C1A C -0.2265(12) -0.1939(9) 0.1936(5) 0.056(3) Uani 1 1 d D . .
C2A C -0.2838(11) -0.1220(9) 0.2411(5) 0.049(3) Uani 1 1 d . . .
C3A C -0.2485(11) -0.0156(8) 0.2413(6) 0.056(3) Uani 1 1 d . . .
H3AA H -0.1857 0.0147 0.2123 0.067 Uiso 1 1 calc R . .
C4A C -0.3087(14) 0.0448(10) 0.2856(6) 0.067(3) Uani 1 1 d . . .
H4AA H -0.2876 0.1170 0.2863 0.080 Uiso 1 1 calc R . .
C5A C -0.3994(14) -0.0004(8) 0.3288(6) 0.062(3) Uani 1 1 d . . .
H5AA H -0.4360 0.0403 0.3601 0.074 Uiso 1 1 calc R . .
C6A C -0.4351(11) -0.1067(7) 0.3250(5) 0.044(2) Uani 1 1 d . . .
C7A C -0.5332(12) -0.1613(8) 0.3693(5) 0.052(3) Uani 1 1 d D . .
C8A C -0.1411(14) -0.1498(10) 0.1419(6) 0.073(4) Uani 1 1 d . . .
H8A1 H -0.1072 -0.2050 0.1171 0.110 Uiso 1 1 calc R . .
H8A2 H -0.0599 -0.1018 0.1583 0.110 Uiso 1 1 calc R . .
H8A3 H -0.2007 -0.1140 0.1167 0.110 Uiso 1 1 calc R . .
C9A C -0.6080(16) -0.1015(9) 0.4167(6) 0.080(4) Uani 1 1 d . . .
H9A1 H -0.6750 -0.1488 0.4384 0.119 Uiso 1 1 calc R . .
H9A2 H -0.6594 -0.0536 0.3966 0.119 Uiso 1 1 calc R . .
H9A3 H -0.5380 -0.0636 0.4456 0.119 Uiso 1 1 calc R . .
C10A C -0.2047(14) -0.3688(9) 0.1591(6) 0.062(3) Uani 1 1 d . . .
C11A C -0.0732(18) -0.3976(10) 0.1732(9) 0.089(5) Uani 1 1 d . . .
C12A C -0.017(2) -0.4730(14) 0.1396(11) 0.120(6) Uani 1 1 d . . .
H12B H 0.0739 -0.4899 0.1490 0.144 Uiso 1 1 calc R . .
C13A C -0.098(2) -0.5228(18) 0.0917(11) 0.138(8) Uani 1 1 d . . .
H13B H -0.0629 -0.5767 0.0692 0.165 Uiso 1 1 calc R . .
C14A C -0.231(3) -0.4982(14) 0.0743(8) 0.119(6) Uani 1 1 d . . .
H14B H -0.2814 -0.5333 0.0401 0.143 Uiso 1 1 calc R . .
C15A C -0.291(2) -0.4153(15) 0.1108(9) 0.121(6) Uani 1 1 d U . .
H15B H -0.3809 -0.3962 0.1017 0.080 Uiso 1 1 calc R . .
C16A C 0.016(3) -0.3458(19) 0.2214(14) 0.182(11) Uani 1 1 d . . .
H16D H 0.0036 -0.3847 0.2579 0.273 Uiso 1 1 calc R . .
H16E H -0.0099 -0.2776 0.2303 0.273 Uiso 1 1 calc R . .
H16F H 0.1150 -0.3398 0.2092 0.273 Uiso 1 1 calc R . .
C17A C -0.6415(13) -0.3256(8) 0.4070(5) 0.052(3) Uani 1 1 d . . .
C18A C -0.7805(13) -0.3612(10) 0.3881(6) 0.060(3) Uani 1 1 d . . .
C19A C -0.8604(15) -0.4314(11) 0.4235(8) 0.081(4) Uani 1 1 d . . .
H19B H -0.9558 -0.4556 0.4117 0.097 Uiso 1 1 calc R . .
C20A C -0.8064(16) -0.4660(11) 0.4742(7) 0.076(4) Uani 1 1 d . . .
H20B H -0.8636 -0.5143 0.4967 0.091 Uiso 1 1 calc R . .
C21A C -0.6665(17) -0.4310(10) 0.4934(6) 0.074(4) Uani 1 1 d . . .
H21C H -0.6295 -0.4540 0.5293 0.089 Uiso 1 1 calc R . .
C22A C -0.5790(14) -0.3591(9) 0.4578(5) 0.064(3) Uani 1 1 d . . .
H22C H -0.4829 -0.3358 0.4688 0.076 Uiso 1 1 calc R . .
C23A C -0.849(3) -0.3258(19) 0.3370(12) 0.179(10) Uani 1 1 d U . .
H23D H -0.9508 -0.3497 0.3377 0.269 Uiso 1 1 calc R . .
H23E H -0.8099 -0.3524 0.2993 0.269 Uiso 1 1 calc R . .
H23F H -0.8326 -0.2510 0.3390 0.269 Uiso 1 1 calc R . .
N4 N -0.254(2) -0.068(2) 0.4810(11) 0.182(9) Uani 1 1 d . . .
C24 C -0.177(3) -0.1141(17) 0.4506(10) 0.128(7) Uani 1 1 d . . .
C25 C -0.086(2) -0.1635(19) 0.4088(9) 0.154(9) Uani 1 1 d . . .
H25A H -0.0693 -0.1236 0.3729 0.231 Uiso 1 1 calc R . .
H25B H -0.1324 -0.2325 0.3961 0.231 Uiso 1 1 calc R . .
H25C H 0.0045 -0.1675 0.4292 0.231 Uiso 1 1 calc R . .
N4A N 0.398(3) 0.232(2) 0.0128(14) 0.228(11) Uiso 1 1 d . . .
C24A C 0.348(3) 0.282(2) 0.0497(13) 0.152(8) Uiso 1 1 d . . .
C25A C 0.289(3) 0.3500(18) 0.0897(11) 0.164(9) Uiso 1 1 d . . .
H25D H 0.3347 0.3526 0.1298 0.246 Uiso 1 1 calc R . .
H25E H 0.1870 0.3267 0.0931 0.246 Uiso 1 1 calc R . .
H25F H 0.3027 0.4183 0.0741 0.246 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 119.8(2) . . ?
N2 Hg1 Cl2 113.6(2) . . ?
Cl1 Hg1 Cl2 126.59(13) . . ?
N2 Hg1 N1 67.6(3) . . ?
Cl1 Hg1 N1 100.5(2) . . ?
Cl2 Hg1 N1 98.4(2) . . ?
N2 Hg1 N3 67.2(3) . . ?
Cl1 Hg1 N3 100.1(2) . . ?
Cl2 Hg1 N3 100.7(2) . . ?
N1 Hg1 N3 134.8(3) . . ?
C1 N1 C10 120.5(9) . . ?
C1 N1 Hg1 119.4(8) . . ?
C10 N1 Hg1 119.9(7) . . ?
C2 N2 C6 118.4(10) . . ?
C2 N2 Hg1 120.1(8) . . ?
C6 N2 Hg1 121.3(7) . . ?
C7 N3 C17 122.2(10) . . ?
C7 N3 Hg1 118.3(7) . . ?
C17 N3 Hg1 119.5(7) . . ?
N1 C1 C8 124.5(12) . . ?
N1 C1 C2 115.8(9) . . ?
C8 C1 C2 119.8(10) . . ?
N2 C2 C3 122.1(13) . . ?
N2 C2 C1 116.7(10) . . ?
C3 C2 C1 121.0(11) . . ?
C4 C3 C2 119.2(13) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 118.1(12) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
C4 C5 C6 121.0(13) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
N2 C6 C5 120.9(11) . . ?
N2 C6 C7 114.2(10) . . ?
C5 C6 C7 124.8(12) . . ?
N3 C7 C6 118.6(11) . . ?
N3 C7 C9 125.5(10) . . ?
C6 C7 C9 115.9(10) . . ?
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 . . ?
C11 C10 C15 116.0(13) . . ?
C11 C10 N1 122.7(12) . . ?
C15 C10 N1 120.2(13) . . ?
C12 C11 C10 118.8(13) . . ?
C12 C11 C16 121.5(12) . . ?
C10 C11 C16 119.7(12) . . ?
C13 C12 C11 121.7(14) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C14 C13 C12 120.9(15) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 117.4(14) . . ?
C13 C14 H14A 121.3 . . ?
C15 C14 H14A 121.3 . . ?
C14 C15 C10 124.6(15) . . ?
C14 C15 H15A 117.7 . . ?
C10 C15 H15A 117.7 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 120.9(14) . . ?
C18 C17 C22 122.9(14) . . ?
N3 C17 C22 115.4(13) . . ?
C17 C18 C23 122.8(16) . . ?
C17 C18 C19 118.4(17) . . ?
C23 C18 C19 118.2(16) . . ?
C20 C19 C18 109.6(16) . . ?
C20 C19 H19A 125.2 . . ?
C18 C19 H19A 125.2 . . ?
C21 C20 C19 132.2(19) . . ?
C21 C20 H20A 113.9 . . ?
C19 C20 H20A 113.9 . . ?
C22 C21 C20 115(2) . . ?
C22 C21 H21 122.5 . . ?
C20 C21 H21 122.5 . . ?
C21 C22 C17 121.7(18) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2A Hg1A Cl1A 124.5(2) . . ?
N2A Hg1A N1A 67.9(3) . . ?
Cl1A Hg1A N1A 101.7(2) . . ?
N2A Hg1A Cl2A 115.9(2) . . ?
Cl1A Hg1A Cl2A 119.61(12) . . ?
N1A Hg1A Cl2A 101.0(2) . . ?
N2A Hg1A N3A 67.6(3) . . ?
Cl1A Hg1A N3A 103.1(2) . . ?
N1A Hg1A N3A 135.5(3) . . ?
Cl2A Hg1A N3A 98.1(2) . . ?
C1A N1A C10A 119.0(10) . . ?
C1A N1A Hg1A 119.9(7) . . ?
C10A N1A Hg1A 121.1(7) . . ?
C6A N2A C2A 120.5(9) . . ?
C6A N2A Hg1A 120.2(7) . . ?
C2A N2A Hg1A 119.2(7) . . ?
C7A N3A C17A 121.9(9) . . ?
C7A N3A Hg1A 118.0(8) . . ?
C17A N3A Hg1A 120.1(6) . . ?
N1A C1A C8A 125.0(11) . . ?
N1A C1A C2A 115.5(10) . . ?
C8A C1A C2A 119.4(10) . . ?
N2A C2A C3A 120.9(10) . . ?
N2A C2A C1A 117.1(10) . . ?
C3A C2A C1A 121.9(11) . . ?
C2A C3A C4A 118.1(11) . . ?
C2A C3A H3AA 121.0 . . ?
C4A C3A H3AA 121.0 . . ?
C5A C4A C3A 120.7(12) . . ?
C5A C4A H4AA 119.7 . . ?
C3A C4A H4AA 119.7 . . ?
C4A C5A C6A 118.8(11) . . ?
C4A C5A H5AA 120.6 . . ?
C6A C5A H5AA 120.6 . . ?
N2A C6A C5A 121.0(11) . . ?
N2A C6A C7A 116.8(9) . . ?
C5A C6A C7A 122.1(10) . . ?
N3A C7A C6A 117.3(10) . . ?
N3A C7A C9A 122.1(11) . . ?
C6A C7A C9A 120.6(10) . . ?
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 122.9(15) . . ?
C15A C10A N1A 117.8(14) . . ?
C11A C10A N1A 118.9(12) . . ?
C12A C11A C10A 122.7(18) . . ?
C12A C11A C16A 116(2) . . ?
C10A C11A C16A 121.7(15) . . ?
C13A C12A C11A 117(2) . . ?
C13A C12A H12B 121.5 . . ?
C11A C12A H12B 121.5 . . ?
C12A C13A C14A 124(2) . . ?
C12A C13A H13B 118.1 . . ?
C14A C13A H13B 118.1 . . ?
C13A C14A C15A 118.9(18) . . ?
C13A C14A H14B 120.6 . . ?
C15A C14A H14B 120.6 . . ?
C10A C15A C14A 114.6(18) . . ?
C10A C15A H15B 122.7 . . ?
C14A C15A H15B 122.7 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C22A C17A C18A 122.9(12) . . ?
C22A C17A N3A 118.5(11) . . ?
C18A C17A N3A 117.7(11) . . ?
C17A C18A C19A 117.7(13) . . ?
C17A C18A C23A 124.0(15) . . ?
C19A C18A C23A 118.2(15) . . ?
C20A C19A C18A 122.4(14) . . ?
C20A C19A H19B 118.8 . . ?
C18A C19A H19B 118.8 . . ?
C19A C20A C21A 120.4(14) . . ?
C19A C20A H20B 119.8 . . ?
C21A C20A H20B 119.8 . . ?
C20A C21A C22A 119.3(13) . . ?
C20A C21A H21C 120.3 . . ?
C22A C21A H21C 120.3 . . ?
C17A C22A C21A 117.4(13) . . ?
C17A C22A H22C 121.3 . . ?
C21A C22A H22C 121.3 . . ?
C18A C23A H23D 109.5 . . ?
C18A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C18A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N4 C24 C25 174(3) . . ?
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 . . ?
N4A C24A C25A 174(3) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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 2.376(9) . ?
Hg1 Cl1 2.396(4) . ?
Hg1 Cl2 2.420(3) . ?
Hg1 N1 2.421(9) . ?
Hg1 N3 2.457(9) . ?
N1 C1 1.317(11) . ?
N1 C10 1.405(16) . ?
N2 C2 1.325(14) . ?
N2 C6 1.358(14) . ?
N3 C7 1.300(14) . ?
N3 C17 1.402(13) . ?
C1 C8 1.463(15) . ?
C1 C2 1.498(17) . ?
C2 C3 1.402(16) . ?
C3 C4 1.37(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(18) . ?
C4 H4A 0.9300 . ?
C5 C6 1.372(15) . ?
C5 H5A 0.9300 . ?
C6 C7 1.493(15) . ?
C7 C9 1.497(17) . ?
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 C11 1.388(17) . ?
C10 C15 1.398(19) . ?
C11 C12 1.383(19) . ?
C11 C16 1.489(18) . ?
C12 C13 1.372(19) . ?
C12 H12A 0.9300 . ?
C13 C14 1.34(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.36(2) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.332(19) . ?
C17 C22 1.460(18) . ?
C18 C23 1.37(2) . ?
C18 C19 1.53(2) . ?
C19 C20 1.43(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.343(15) . ?
C20 H20A 0.9300 . ?
C21 C22 1.31(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Hg1A N2A 2.382(8) . ?
Hg1A Cl1A 2.416(3) . ?
Hg1A N1A 2.424(10) . ?
Hg1A Cl2A 2.426(3) . ?
Hg1A N3A 2.443(9) . ?
N1A C1A 1.317(11) . ?
N1A C10A 1.450(14) . ?
N2A C6A 1.330(12) . ?
N2A C2A 1.350(13) . ?
N3A C7A 1.324(11) . ?
N3A C17A 1.446(14) . ?
C1A C8A 1.477(17) . ?
C1A C2A 1.499(16) . ?
C2A C3A 1.375(14) . ?
C3A C4A 1.375(16) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.370(17) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.371(13) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.475(15) . ?
C7A C9A 1.485(16) . ?
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 1.37(2) . ?
C10A C11A 1.371(19) . ?
C11A C12A 1.35(2) . ?
C11A C16A 1.40(3) . ?
C12A C13A 1.35(2) . ?
C12A H12B 0.9300 . ?
C13A C14A 1.37(3) . ?
C13A H13B 0.9300 . ?
C14A C15A 1.47(2) . ?
C14A H14B 0.9300 . ?
C15A H15B 0.9300 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A C22A 1.361(15) . ?
C17A C18A 1.364(16) . ?
C18A C19A 1.372(18) . ?
C18A C23A 1.40(2) . ?
C19A C20A 1.328(19) . ?
C19A H19B 0.9300 . ?
C20A C21A 1.372(19) . ?
C20A H20B 0.9300 . ?
C21A C22A 1.420(17) . ?
C21A H21C 0.9300 . ?
C22A H22C 0.9300 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
N4 C24 1.18(3) . ?
C24 C25 1.43(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N4A C24A 1.14(3) . ?
C24A C25A 1.37(3) . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
