#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/27/2222722.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222722
loop_
_publ_author_name
'Ahmadi, Roya'
'Kalateh, Khadijeh'
'Alizadeh, Robabeh'
'Khoshtarkib, Zeinab'
'Amani, Vahid'
_publ_section_title
;Dichlorido(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-κ²N,N')mercury(II)
 acetonitrile hemisolvate
;
_journal_coeditor_code           HK2718
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m848
_journal_page_last               m849
_journal_paper_doi               10.1107/S1600536809024180
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg Cl2 (C26 H20 N2)], 0.5C2 H3 N'
_chemical_formula_moiety         'C26 H20 Cl2 Hg N2, 0.5(C2 H3 N)'
_chemical_formula_sum            'C27 H21.5 Cl2 Hg N2.5'
_chemical_formula_weight         652.46
_chemical_name_systematic
;
Dichlorido(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-
κ²N,N')mercury(II) acetonitrile hemisolvate
;
_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                107.537(4)
_cell_angle_beta                 101.924(4)
_cell_angle_gamma                100.138(4)
_cell_formula_units_Z            4
_cell_length_a                   11.7514(6)
_cell_length_b                   14.1283(7)
_cell_length_c                   16.1311(8)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      1.68
_cell_volume                     2415.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27210
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.611
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+6.1108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                11253
_reflns_number_total             12974
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2718.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C27 H21.5 Cl2 Hg1 N2.5'
_cod_database_code               2222722
_cod_database_fobs_code          2222722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg1 0.275010(12) 0.652623(11) 0.240510(10) 0.02166(4) Uani d . 1 . .
Hg Hg2 -0.094858(14) -0.153897(11) 0.658801(11) 0.02624(4) Uani d . 1 . .
Cl Cl1 0.30469(10) 0.75429(10) 0.39530(8) 0.0404(3) Uani d . 1 . .
Cl Cl2 0.43961(8) 0.62792(9) 0.17808(7) 0.0327(2) Uani d . 1 . .
Cl Cl3 -0.17092(11) -0.11436(8) 0.79185(8) 0.0325(2) Uani d . 1 . .
Cl Cl4 -0.01545(15) -0.30065(10) 0.62270(10) 0.0496(3) Uani d . 1 . .
N N1 0.0961(3) 0.6705(2) 0.1589(2) 0.0177(6) Uani d . 1 . .
N N2 0.1302(3) 0.4968(2) 0.1904(2) 0.0182(6) Uani d . 1 . .
N N3 0.0021(3) 0.0072(2) 0.6640(2) 0.0199(6) Uani d . 1 . .
N N4 -0.2087(3) -0.1175(2) 0.5423(2) 0.0223(6) Uani d . 1 . .
N N5 0.4397(9) 0.6246(9) 0.6124(10) 0.148(5) Uani d . 1 . .
C C1 0.1860(4) 0.8503(3) 0.1935(3) 0.0293(9) Uani d . 1 . .
H H1A 0.2523 0.8372 0.1696 0.035 Uiso calc R 1 . .
H H1B 0.2092 0.8648 0.2576 0.035 Uiso calc R 1 . .
H H1C 0.1639 0.9082 0.1817 0.035 Uiso calc R 1 . .
C C2 0.0812(3) 0.7580(3) 0.1493(3) 0.0208(7) Uani d . 1 . .
C C3 -0.0296(3) 0.7638(3) 0.1013(3) 0.0197(7) Uani d . 1 . .
H H3 -0.0383 0.8261 0.0961 0.024 Uiso calc R 1 . .
C C4 -0.1262(3) 0.6783(3) 0.0617(2) 0.0176(6) Uani d . 1 . .
C C5 -0.2449(3) 0.6878(3) 0.0150(2) 0.0188(7) Uani d . 1 . .
C C6 -0.2503(3) 0.7394(3) -0.0462(3) 0.0230(7) Uani d . 1 . .
H H6 -0.1796 0.7703 -0.0553 0.028 Uiso calc R 1 . .
C C7 -0.3607(4) 0.7453(3) -0.0941(3) 0.0289(8) Uani d . 1 . .
H H7 -0.3638 0.7788 -0.1358 0.035 Uiso calc R 1 . .
C C8 -0.4654(4) 0.7006(3) -0.0789(3) 0.0337(10) Uani d . 1 . .
H H8 -0.5395 0.7024 -0.1118 0.040 Uiso calc R 1 . .
C C9 -0.4606(4) 0.6536(3) -0.0155(3) 0.0319(9) Uani d . 1 . .
H H9 -0.5314 0.6261 -0.0044 0.038 Uiso calc R 1 . .
C C10 -0.3521(3) 0.6467(3) 0.0319(3) 0.0217(7) Uani d . 1 . .
H H10 -0.3499 0.6151 0.0748 0.026 Uiso calc R 1 . .
C C11 -0.1092(3) 0.5835(3) 0.0690(2) 0.0164(6) Uani d . 1 . .
C C12 -0.1984(3) 0.4878(3) 0.0245(2) 0.0184(6) Uani d . 1 . .
H H12 -0.2705 0.4855 -0.0140 0.022 Uiso calc R 1 . .
C C13 -0.1803(3) 0.4005(3) 0.0371(2) 0.0179(6) Uani d . 1 . .
H H13 -0.2401 0.3396 0.0068 0.022 Uiso calc R 1 . .
C C14 -0.0712(3) 0.3999(3) 0.0961(2) 0.0167(6) Uani d . 1 . .
C C15 -0.0507(3) 0.3129(3) 0.1169(2) 0.0181(6) Uani d . 1 . .
C C16 -0.1438(3) 0.2144(3) 0.0843(2) 0.0189(7) Uani d . 1 . .
C C17 -0.2524(4) 0.2115(3) 0.1062(3) 0.0297(9) Uani d . 1 . .
H H17 -0.2687 0.2723 0.1373 0.036 Uiso calc R 1 . .
C C18 -0.3376(4) 0.1181(3) 0.0819(3) 0.0310(9) Uani d . 1 . .
H H18 -0.4090 0.1166 0.0985 0.037 Uiso calc R 1 . .
C C19 -0.3150(4) 0.0284(3) 0.0333(3) 0.0273(8) Uani d . 1 . .
H H19 -0.3719 -0.0337 0.0162 0.033 Uiso calc R 1 . .
C C20 -0.2078(4) 0.0306(3) 0.0099(3) 0.0250(8) Uani d . 1 . .
H H20 -0.1933 -0.0299 -0.0238 0.030 Uiso calc R 1 . .
C C21 -0.1224(4) 0.1227(3) 0.0367(3) 0.0227(7) Uani d . 1 . .
H H21 -0.0495 0.1233 0.0227 0.027 Uiso calc R 1 . .
C C22 0.0597(3) 0.3222(3) 0.1730(3) 0.0206(7) Uani d . 1 . .
H H22 0.0748 0.2658 0.1874 0.025 Uiso calc R 1 . .
C C23 0.1493(3) 0.4144(3) 0.2088(3) 0.0207(7) Uani d . 1 . .
C C24 0.2690(4) 0.4243(3) 0.2706(3) 0.0296(9) Uani d . 1 . .
H H24A 0.2807 0.4762 0.3283 0.035 Uiso calc R 1 . .
H H24B 0.3319 0.4432 0.2446 0.035 Uiso calc R 1 . .
H H24C 0.2708 0.3599 0.2786 0.035 Uiso calc R 1 . .
C C25 0.0226(3) 0.4915(3) 0.1352(2) 0.0159(6) Uani d . 1 . .
C C26 0.0040(3) 0.5840(3) 0.1205(2) 0.0156(6) Uani d . 1 . .
C C27 0.1631(4) 0.0257(3) 0.7933(3) 0.0278(8) Uani d . 1 . .
H H27A 0.1831 -0.0359 0.7622 0.033 Uiso calc R 1 . .
H H27B 0.1092 0.0105 0.8275 0.033 Uiso calc R 1 . .
H H27C 0.2352 0.0757 0.8334 0.033 Uiso calc R 1 . .
C C28 0.1038(3) 0.0675(3) 0.7259(3) 0.0207(7) Uani d . 1 . .
C C29 0.1490(3) 0.1676(3) 0.7296(2) 0.0217(7) Uani d . 1 . .
H H29 0.2187 0.2088 0.7744 0.026 Uiso calc R 1 . .
C C30 0.0927(3) 0.2067(3) 0.6684(2) 0.0191(7) Uani d . 1 . .
C C31 0.1353(3) 0.3159(3) 0.6800(2) 0.0213(7) Uani d . 1 . .
C C32 0.2585(4) 0.3629(3) 0.7060(3) 0.0277(8) Uani d . 1 . .
H H32 0.3137 0.3245 0.7140 0.033 Uiso calc R 1 . .
C C33 0.2994(4) 0.4670(3) 0.7202(3) 0.0349(10) Uani d . 1 . .
H H33 0.3815 0.4975 0.7374 0.042 Uiso calc R 1 . .
C C34 0.2177(5) 0.5249(3) 0.7088(3) 0.0347(10) Uani d . 1 . .
H H34 0.2451 0.5941 0.7177 0.042 Uiso calc R 1 . .
C C35 0.0944(4) 0.4795(3) 0.6839(3) 0.0314(9) Uani d . 1 . .
H H35 0.0395 0.5184 0.6764 0.038 Uiso calc R 1 . .
C C36 0.0540(4) 0.3758(3) 0.6703(3) 0.0256(8) Uani d . 1 . .
H H36 -0.0282 0.3459 0.6544 0.031 Uiso calc R 1 . .
C C37 -0.0097(3) 0.1394(3) 0.5972(2) 0.0177(6) Uani d . 1 . .
C C38 -0.0654(3) 0.1650(3) 0.5221(2) 0.0196(7) Uani d . 1 . .
H H38 -0.0310 0.2259 0.5157 0.024 Uiso calc R 1 . .
C C39 -0.1681(3) 0.1012(3) 0.4602(2) 0.0201(7) Uani d . 1 . .
H H39 -0.2031 0.1194 0.4119 0.024 Uiso calc R 1 . .
C C40 -0.2237(3) 0.0064(3) 0.4677(2) 0.0198(7) Uani d . 1 . .
C C41 -0.3364(3) -0.0594(3) 0.4072(3) 0.0234(7) Uani d . 1 . .
C C42 -0.4089(3) -0.0290(3) 0.3382(3) 0.0259(8) Uani d . 1 . .
C C43 -0.4422(4) 0.0639(4) 0.3615(3) 0.0339(10) Uani d . 1 . .
H H43 -0.4161 0.1087 0.4212 0.041 Uiso calc R 1 . .
C C44 -0.5136(4) 0.0894(4) 0.2963(3) 0.0393(11) Uani d . 1 . .
H H44 -0.5376 0.1501 0.3129 0.047 Uiso calc R 1 . .
C C45 -0.5494(4) 0.0260(4) 0.2071(3) 0.0339(10) Uani d . 1 . .
H H45 -0.5960 0.0444 0.1634 0.041 Uiso calc R 1 . .
C C46 -0.5156(4) -0.0659(4) 0.1825(3) 0.0323(9) Uani d . 1 . .
H H46 -0.5394 -0.1088 0.1222 0.039 Uiso calc R 1 . .
C C47 -0.4465(3) -0.0941(3) 0.2477(3) 0.0273(8) Uani d . 1 . .
H H47 -0.4253 -0.1561 0.2311 0.033 Uiso calc R 1 . .
C C48 -0.3771(4) -0.1520(3) 0.4168(3) 0.0283(8) Uani d . 1 . .
H H48 -0.4494 -0.1964 0.3778 0.034 Uiso calc R 1 . .
C C49 -0.3121(4) -0.1806(3) 0.4842(3) 0.0277(8) Uani d . 1 . .
C C50 -0.3575(4) -0.2804(4) 0.4959(3) 0.0371(10) Uani d . 1 . .
H H50A -0.3709 -0.2671 0.5546 0.045 Uiso calc R 1 . .
H H50B -0.2990 -0.3198 0.4905 0.045 Uiso calc R 1 . .
H H50C -0.4316 -0.3181 0.4502 0.045 Uiso calc R 1 . .
C C51 -0.1652(3) -0.0261(3) 0.5351(2) 0.0189(7) Uani d . 1 . .
C C52 -0.0537(3) 0.0409(3) 0.6004(2) 0.0184(6) Uani d . 1 . .
C C53 0.2214(10) 0.5822(8) 0.5133(7) 0.096(3) Uani d . 1 . .
H H53C 0.2079 0.5363 0.4526 0.115 Uiso calc R 1 . .
H H53B 0.2049 0.6459 0.5119 0.115 Uiso calc R 1 . .
H H53A 0.1691 0.5519 0.5421 0.115 Uiso calc R 1 . .
C C54 0.3439(10) 0.6006(10) 0.5628(10) 0.114(4) Uani d . 1 . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Hg1 N1 . . 71.59(10) y
N2 Hg1 Cl2 . . 109.36(8) y
N1 Hg1 Cl2 . . 122.71(8) y
N2 Hg1 Cl1 . . 113.98(8) y
N1 Hg1 Cl1 . . 106.46(8) y
Cl2 Hg1 Cl1 . . 122.09(4) y
N4 Hg2 N3 . . 72.04(11) y
N4 Hg2 Cl4 . . 118.96(9) y
N3 Hg2 Cl4 . . 123.84(9) y
N4 Hg2 Cl3 . . 111.86(9) y
N3 Hg2 Cl3 . . 103.17(8) y
Cl4 Hg2 Cl3 . . 118.10(4) y
C26 N1 Hg1 . . 115.7(2) ?
C23 N2 C25 . . 119.9(3) ?
C23 N2 Hg1 . . 124.0(2) ?
C25 N2 Hg1 . . 116.0(2) ?
C28 N3 C52 . . 119.6(3) ?
C28 N3 Hg2 . . 124.7(3) ?
C52 N3 Hg2 . . 115.6(2) ?
C49 N4 C51 . . 120.0(4) ?
C49 N4 Hg2 . . 124.0(3) ?
C51 N4 Hg2 . . 116.0(2) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 121.0(3) ?
N1 C2 C1 . . 117.6(3) ?
C3 C2 C1 . . 121.4(3) ?
C4 C3 C2 . . 120.9(3) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C11 . . 118.2(3) ?
C3 C4 C5 . . 119.8(3) ?
C11 C4 C5 . . 122.0(3) ?
C6 C5 C10 . . 118.8(3) ?
C6 C5 C4 . . 119.5(3) ?
C10 C5 C4 . . 121.7(3) ?
C5 C6 C7 . . 120.8(4) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C8 C7 C6 . . 119.2(4) ?
C8 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
C9 C8 C7 . . 120.4(4) ?
C9 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C8 C9 C10 . . 120.9(4) ?
C8 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C9 C10 C5 . . 119.8(4) ?
C9 C10 H10 . . 120.1 ?
C5 C10 H10 . . 120.1 ?
C26 C11 C4 . . 117.7(3) ?
C26 C11 C12 . . 118.5(3) ?
C4 C11 C12 . . 123.7(3) ?
C13 C12 C11 . . 121.6(3) ?
C13 C12 H12 . . 119.2 ?
C11 C12 H12 . . 119.2 ?
C12 C13 C14 . . 121.5(3) ?
C12 C13 H13 . . 119.3 ?
C14 C13 H13 . . 119.3 ?
C15 C14 C25 . . 117.8(3) ?
C15 C14 C13 . . 124.0(3) ?
C25 C14 C13 . . 118.2(3) ?
C22 C15 C14 . . 118.1(3) ?
C22 C15 C16 . . 118.9(3) ?
C14 C15 C16 . . 123.0(3) ?
C21 C16 C17 . . 118.5(3) ?
C21 C16 C15 . . 121.4(3) ?
C17 C16 C15 . . 120.0(3) ?
C16 C17 C18 . . 120.8(4) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C19 C18 C17 . . 119.5(4) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C18 C19 C20 . . 120.2(4) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C21 C20 C19 . . 119.9(4) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C20 C21 C16 . . 121.0(4) ?
C20 C21 H21 . . 119.5 ?
C16 C21 H21 . . 119.5 ?
C15 C22 C23 . . 121.5(3) ?
C15 C22 H22 . . 119.2 ?
C23 C22 H22 . . 119.2 ?
N2 C23 C22 . . 120.8(3) ?
N2 C23 C24 . . 118.0(3) ?
C22 C23 C24 . . 121.3(3) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N2 C25 C14 . . 122.0(3) ?
N2 C25 C26 . . 117.9(3) ?
C14 C25 C26 . . 120.1(3) ?
N1 C26 C11 . . 121.8(3) ?
N1 C26 C25 . . 118.5(3) ?
C11 C26 C25 . . 119.6(3) ?
C28 C27 H27A . . 109.5 ?
C28 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C28 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N3 C28 C29 . . 120.8(3) ?
N3 C28 C27 . . 117.4(3) ?
C29 C28 C27 . . 121.7(3) ?
C30 C29 C28 . . 121.6(3) ?
C30 C29 H29 . . 119.2 ?
C28 C29 H29 . . 119.2 ?
C29 C30 C37 . . 117.7(3) ?
C29 C30 C31 . . 120.1(3) ?
C37 C30 C31 . . 122.1(3) ?
C32 C31 C36 . . 118.6(4) ?
C32 C31 C30 . . 120.4(4) ?
C36 C31 C30 . . 121.0(3) ?
C33 C32 C31 . . 120.7(4) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C34 C33 C32 . . 120.1(4) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.1(4) ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C36 C35 C34 . . 119.7(4) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C35 C36 C31 . . 120.9(4) ?
C35 C36 H36 . . 119.6 ?
C31 C36 H36 . . 119.6 ?
C52 C37 C30 . . 117.3(3) ?
C52 C37 C38 . . 119.2(3) ?
C30 C37 C38 . . 123.4(3) ?
C39 C38 C37 . . 120.7(3) ?
C39 C38 H38 . . 119.6 ?
C37 C38 H38 . . 119.6 ?
C38 C39 C40 . . 121.2(3) ?
C38 C39 H39 . . 119.4 ?
C40 C39 H39 . . 119.4 ?
C51 C40 C41 . . 117.7(3) ?
C51 C40 C39 . . 119.5(3) ?
C41 C40 C39 . . 122.8(3) ?
C48 C41 C40 . . 117.8(4) ?
C48 C41 C42 . . 120.4(4) ?
C40 C41 C42 . . 121.8(4) ?
C47 C42 C43 . . 118.9(4) ?
C47 C42 C41 . . 119.8(4) ?
C43 C42 C41 . . 121.3(4) ?
C44 C43 C42 . . 120.5(4) ?
C44 C43 H43 . . 119.8 ?
C42 C43 H43 . . 119.8 ?
C45 C44 C43 . . 120.6(5) ?
C45 C44 H44 . . 119.7 ?
C43 C44 H44 . . 119.7 ?
C44 C45 C46 . . 119.7(4) ?
C44 C45 H45 . . 120.1 ?
C46 C45 H45 . . 120.1 ?
C47 C46 C45 . . 120.4(4) ?
C47 C46 H46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
C46 C47 C42 . . 119.9(4) ?
C46 C47 H47 . . 120.0 ?
C42 C47 H47 . . 120.0 ?
C41 C48 C49 . . 121.3(4) ?
C41 C48 H48 . . 119.3 ?
C49 C48 H48 . . 119.3 ?
N4 C49 C48 . . 120.6(4) ?
N4 C49 C50 . . 117.9(4) ?
C48 C49 C50 . . 121.4(4) ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
N4 C51 C40 . . 122.5(3) ?
N4 C51 C52 . . 118.3(3) ?
C40 C51 C52 . . 119.2(3) ?
N3 C52 C37 . . 122.6(3) ?
N3 C52 C51 . . 118.1(3) ?
C37 C52 C51 . . 119.3(3) ?
C54 C53 H53C . . 109.4 ?
C54 C53 H53B . . 109.5 ?
H53C C53 H53B . . 109.5 ?
C54 C53 H53A . . 109.5 ?
H53C C53 H53A . . 109.5 ?
H53B C53 H53A . . 109.5 ?
N5 C54 C53 . . 170.9(16) ?
C2 N1 C26 . . 120.3(3) ?
C2 N1 Hg1 . . 124.0(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 Cl2 . 2.3892(10) y
Hg1 Cl1 . 2.3921(11) y
Hg2 Cl4 . 2.3847(12) y
Hg2 Cl3 . 2.4420(11) y
N1 Hg1 . 2.337(3) y
N2 Hg1 . 2.331(3) y
N3 Hg2 . 2.328(3) y
N4 Hg2 . 2.319(3) y
C1 C2 . 1.496(5) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 N1 . 1.328(5) ?
C2 C3 . 1.400(5) ?
C3 C4 . 1.382(5) ?
C3 H3 . 0.9300 ?
C4 C11 . 1.423(5) ?
C4 C5 . 1.491(5) ?
C5 C6 . 1.391(5) ?
C5 C10 . 1.406(5) ?
C6 C7 . 1.396(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.386(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.373(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.381(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C26 . 1.414(5) ?
C11 C12 . 1.430(5) ?
C12 C13 . 1.354(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.433(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.415(5) ?
C14 C25 . 1.416(4) ?
C15 C22 . 1.380(5) ?
C15 C16 . 1.482(5) ?
C16 C21 . 1.388(5) ?
C16 C17 . 1.390(5) ?
C17 C18 . 1.400(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.376(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.386(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.382(5) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.398(5) ?
C22 H22 . 0.9300 ?
C23 N2 . 1.328(5) ?
C23 C24 . 1.503(5) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 N2 . 1.364(4) ?
C25 C26 . 1.442(5) ?
C26 N1 . 1.359(4) ?
C27 C28 . 1.496(5) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 N3 . 1.336(5) ?
C28 C29 . 1.399(6) ?
C29 C30 . 1.380(5) ?
C29 H29 . 0.9300 ?
C30 C37 . 1.428(5) ?
C30 C31 . 1.477(5) ?
C31 C32 . 1.399(5) ?
C31 C36 . 1.399(6) ?
C32 C33 . 1.396(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.384(7) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.396(7) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.393(6) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 C52 . 1.416(5) ?
C37 C38 . 1.431(5) ?
C38 C39 . 1.357(5) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.435(5) ?
C39 H39 . 0.9300 ?
C40 C51 . 1.403(5) ?
C40 C41 . 1.434(5) ?
C41 C48 . 1.378(6) ?
C41 C42 . 1.474(6) ?
C42 C47 . 1.398(6) ?
C42 C43 . 1.401(6) ?
C43 C44 . 1.382(6) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.374(7) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.392(7) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.392(6) ?
C46 H46 . 0.9300 ?
C47 H47 . 0.9300 ?
C48 C49 . 1.399(6) ?
C48 H48 . 0.9300 ?
C49 N4 . 1.339(5) ?
C49 C50 . 1.499(6) ?
C50 H50A . 0.9600 ?
C50 H50B . 0.9600 ?
C50 H50C . 0.9600 ?
C51 N4 . 1.351(5) ?
C51 C52 . 1.454(5) ?
C52 N3 . 1.355(5) ?
C53 C54 . 1.430(15) ?
C53 H53C . 0.9600 ?
C53 H53B . 0.9600 ?
C53 H53A . 0.9600 ?
C54 N5 . 1.163(15) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 C4 . . . . -0.7(6) ?
C1 C2 C3 C4 . . . . -179.3(4) ?
C2 C3 C4 C11 . . . . -1.5(5) ?
C2 C3 C4 C5 . . . . 176.9(3) ?
C3 C4 C5 C6 . . . . 47.8(5) ?
C11 C4 C5 C6 . . . . -133.8(4) ?
C3 C4 C5 C10 . . . . -131.5(4) ?
C11 C4 C5 C10 . . . . 46.9(5) ?
C10 C5 C6 C7 . . . . -3.7(6) ?
C4 C5 C6 C7 . . . . 176.9(4) ?
C5 C6 C7 C8 . . . . 1.2(6) ?
C6 C7 C8 C9 . . . . 1.9(7) ?
C7 C8 C9 C10 . . . . -2.3(7) ?
C8 C9 C10 C5 . . . . -0.3(7) ?
C6 C5 C10 C9 . . . . 3.3(6) ?
C4 C5 C10 C9 . . . . -177.4(4) ?
C3 C4 C11 C26 . . . . 3.1(5) ?
C5 C4 C11 C26 . . . . -175.3(3) ?
C3 C4 C11 C12 . . . . -174.3(3) ?
C5 C4 C11 C12 . . . . 7.3(6) ?
C26 C11 C12 C13 . . . . 5.9(5) ?
C4 C11 C12 C13 . . . . -176.7(4) ?
C11 C12 C13 C14 . . . . 0.4(6) ?
C12 C13 C14 C15 . . . . 175.3(4) ?
C12 C13 C14 C25 . . . . -5.5(5) ?
C25 C14 C15 C22 . . . . -0.8(5) ?
C13 C14 C15 C22 . . . . 178.4(3) ?
C25 C14 C15 C16 . . . . 176.6(3) ?
C13 C14 C15 C16 . . . . -4.2(6) ?
C22 C15 C16 C21 . . . . -57.1(5) ?
C14 C15 C16 C21 . . . . 125.5(4) ?
C22 C15 C16 C17 . . . . 118.7(4) ?
C14 C15 C16 C17 . . . . -58.7(5) ?
C21 C16 C17 C18 . . . . 0.9(6) ?
C15 C16 C17 C18 . . . . -175.0(4) ?
C16 C17 C18 C19 . . . . -2.1(7) ?
C17 C18 C19 C20 . . . . 1.1(7) ?
C18 C19 C20 C21 . . . . 1.1(6) ?
C19 C20 C21 C16 . . . . -2.3(6) ?
C17 C16 C21 C20 . . . . 1.3(6) ?
C15 C16 C21 C20 . . . . 177.2(4) ?
C14 C15 C22 C23 . . . . 0.1(6) ?
C16 C15 C22 C23 . . . . -177.4(4) ?
C15 C22 C23 N2 . . . . 0.7(6) ?
C15 C22 C23 C24 . . . . 179.4(4) ?
C15 C14 C25 N2 . . . . 0.8(5) ?
C13 C14 C25 N2 . . . . -178.4(3) ?
C15 C14 C25 C26 . . . . -176.4(3) ?
C13 C14 C25 C26 . . . . 4.3(5) ?
C4 C11 C26 N1 . . . . -2.7(5) ?
C12 C11 C26 N1 . . . . 174.9(3) ?
C4 C11 C26 C25 . . . . 175.5(3) ?
C12 C11 C26 C25 . . . . -6.9(5) ?
N2 C25 C26 N1 . . . . 2.8(5) ?
C14 C25 C26 N1 . . . . -179.8(3) ?
N2 C25 C26 C11 . . . . -175.5(3) ?
C14 C25 C26 C11 . . . . 1.8(5) ?
N3 C28 C29 C30 . . . . -1.9(6) ?
C27 C28 C29 C30 . . . . -178.7(4) ?
C28 C29 C30 C37 . . . . -3.8(5) ?
C28 C29 C30 C31 . . . . 173.5(4) ?
C29 C30 C31 C32 . . . . 41.6(5) ?
C37 C30 C31 C32 . . . . -141.2(4) ?
C29 C30 C31 C36 . . . . -134.9(4) ?
C37 C30 C31 C36 . . . . 42.3(5) ?
C36 C31 C32 C33 . . . . -1.2(6) ?
C30 C31 C32 C33 . . . . -177.7(4) ?
C31 C32 C33 C34 . . . . 0.2(7) ?
C32 C33 C34 C35 . . . . 0.6(7) ?
C33 C34 C35 C36 . . . . -0.3(7) ?
C34 C35 C36 C31 . . . . -0.8(7) ?
C32 C31 C36 C35 . . . . 1.6(6) ?
C30 C31 C36 C35 . . . . 178.1(4) ?
C29 C30 C37 C52 . . . . 6.7(5) ?
C31 C30 C37 C52 . . . . -170.5(3) ?
C29 C30 C37 C38 . . . . -170.5(3) ?
C31 C30 C37 C38 . . . . 12.2(6) ?
C52 C37 C38 C39 . . . . 8.0(5) ?
C30 C37 C38 C39 . . . . -174.8(4) ?
C37 C38 C39 C40 . . . . -0.2(6) ?
C38 C39 C40 C51 . . . . -6.2(6) ?
C38 C39 C40 C41 . . . . 175.6(4) ?
C51 C40 C41 C48 . . . . -2.7(5) ?
C39 C40 C41 C48 . . . . 175.5(4) ?
C51 C40 C41 C42 . . . . 175.7(4) ?
C39 C40 C41 C42 . . . . -6.1(6) ?
C48 C41 C42 C47 . . . . -54.9(6) ?
C40 C41 C42 C47 . . . . 126.7(4) ?
C48 C41 C42 C43 . . . . 124.6(5) ?
C40 C41 C42 C43 . . . . -53.8(6) ?
C47 C42 C43 C44 . . . . 1.6(7) ?
C41 C42 C43 C44 . . . . -177.8(4) ?
C42 C43 C44 C45 . . . . -2.4(8) ?
C43 C44 C45 C46 . . . . 1.4(8) ?
C44 C45 C46 C47 . . . . 0.4(7) ?
C45 C46 C47 C42 . . . . -1.1(6) ?
C43 C42 C47 C46 . . . . 0.1(6) ?
C41 C42 C47 C46 . . . . 179.6(4) ?
C40 C41 C48 C49 . . . . 1.0(6) ?
C42 C41 C48 C49 . . . . -177.4(4) ?
C41 C48 C49 N4 . . . . 1.0(7) ?
C41 C48 C49 C50 . . . . 178.8(4) ?
C41 C40 C51 N4 . . . . 2.6(5) ?
C39 C40 C51 N4 . . . . -175.7(3) ?
C41 C40 C51 C52 . . . . -177.0(3) ?
C39 C40 C51 C52 . . . . 4.7(5) ?
C30 C37 C52 N3 . . . . -4.5(5) ?
C38 C37 C52 N3 . . . . 172.9(3) ?
C30 C37 C52 C51 . . . . 173.3(3) ?
C38 C37 C52 C51 . . . . -9.3(5) ?
N4 C51 C52 N3 . . . . 1.3(5) ?
C40 C51 C52 N3 . . . . -179.0(3) ?
N4 C51 C52 C37 . . . . -176.7(3) ?
C40 C51 C52 C37 . . . . 3.0(5) ?
C3 C2 N1 C26 . . . . 1.2(6) ?
C1 C2 N1 C26 . . . . 179.8(4) ?
C3 C2 N1 Hg1 . . . . -178.3(3) ?
C1 C2 N1 Hg1 . . . . 0.2(5) ?
C11 C26 N1 C2 . . . . 0.5(5) ?
C25 C26 N1 C2 . . . . -177.8(3) ?
C11 C26 N1 Hg1 . . . . -179.8(3) ?
C25 C26 N1 Hg1 . . . . 1.9(4) ?
C22 C23 N2 C25 . . . . -0.7(6) ?
C24 C23 N2 C25 . . . . -179.4(3) ?
C22 C23 N2 Hg1 . . . . -177.2(3) ?
C24 C23 N2 Hg1 . . . . 4.1(5) ?
C14 C25 N2 C23 . . . . 0.0(5) ?
C26 C25 N2 C23 . . . . 177.3(3) ?
C14 C25 N2 Hg1 . . . . 176.7(3) ?
C26 C25 N2 Hg1 . . . . -6.0(4) ?
C29 C28 N3 C52 . . . . 4.4(5) ?
C27 C28 N3 C52 . . . . -178.7(3) ?
C29 C28 N3 Hg2 . . . . -173.2(3) ?
C27 C28 N3 Hg2 . . . . 3.7(5) ?
C37 C52 N3 C28 . . . . -1.1(5) ?
C51 C52 N3 C28 . . . . -179.0(3) ?
C37 C52 N3 Hg2 . . . . 176.7(3) ?
C51 C52 N3 Hg2 . . . . -1.2(4) ?
C48 C49 N4 C51 . . . . -1.2(6) ?
C50 C49 N4 C51 . . . . -179.1(4) ?
C48 C49 N4 Hg2 . . . . 178.5(3) ?
C50 C49 N4 Hg2 . . . . 0.7(6) ?
C40 C51 N4 C49 . . . . -0.6(6) ?
C52 C51 N4 C49 . . . . 179.0(4) ?
C40 C51 N4 Hg2 . . . . 179.6(3) ?
C52 C51 N4 Hg2 . . . . -0.7(4) ?
C23 N2 Hg1 N1 . . . . -178.4(3) ?
C25 N2 Hg1 N1 . . . . 5.0(2) ?
C23 N2 Hg1 Cl2 . . . . 62.5(3) ?
C25 N2 Hg1 Cl2 . . . . -114.1(2) ?
C23 N2 Hg1 Cl1 . . . . -78.1(3) ?
C25 N2 Hg1 Cl1 . . . . 105.3(2) ?
C2 N1 Hg1 N2 . . . . 176.1(3) ?
C26 N1 Hg1 N2 . . . . -3.6(2) ?
C2 N1 Hg1 Cl2 . . . . -82.3(3) ?
C26 N1 Hg1 Cl2 . . . . 98.1(2) ?
C2 N1 Hg1 Cl1 . . . . 65.7(3) ?
C26 N1 Hg1 Cl1 . . . . -113.9(2) ?
C49 N4 Hg2 N3 . . . . -179.7(3) ?
C51 N4 Hg2 N3 . . . . 0.1(3) ?
C49 N4 Hg2 Cl4 . . . . 61.0(3) ?
C51 N4 Hg2 Cl4 . . . . -119.2(3) ?
C49 N4 Hg2 Cl3 . . . . -82.3(3) ?
C51 N4 Hg2 Cl3 . . . . 97.5(3) ?
C28 N3 Hg2 N4 . . . . 178.3(3) ?
C52 N3 Hg2 N4 . . . . 0.6(2) ?
C28 N3 Hg2 Cl4 . . . . -68.4(3) ?
C52 N3 Hg2 Cl4 . . . . 113.9(2) ?
C28 N3 Hg2 Cl3 . . . . 69.3(3) ?
C52 N3 Hg2 Cl3 . . . . -108.5(2) ?
