#------------------------------------------------------------------------------
#$Date: 2021-11-22 12:14:00 +0200 (Mon, 22 Nov 2021) $
#$Revision: 270799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565344.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_1565344
loop_
_publ_author_name
'Godde, Bérangère'
'Ferlay, Sylvie'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
'Jouaiti, Abdelaziz'
_publ_section_title
;
 Variations around 1D coordination polymers built from the triarylamine
 scaffold and Hg(II) or Cd(II)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119427
_journal_paper_doi               10.1016/j.ica.2020.119427
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety
'2(C51 H36 Cl2 Hg N4),4(C0.50 H0.50 Cl1.50),solvent'
_chemical_formula_sum            'C105 H75 Cl13 Hg2 N8'
_chemical_formula_weight         2310.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 104.749(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.669(2)
_cell_length_b                   20.792(3)
_cell_length_c                   21.234(3)
_cell_measurement_reflns_used    65000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     5409.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_av_unetI/netI     0.1832
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.173
_diffrn_reflns_theta_min         1.929
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         15802
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1214P)²+2.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2608
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7162
_reflns_number_total             15802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2-HgCl2s4297.cif
_cod_data_source_block           e4297a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        5409.3(15)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1565344
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.761
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.11707(3) 0.7500 0.0463(2) Uani 1 2 d S T P . .
Hg2 Hg 0.0000 1.17600(3) 1.2500 0.03940(18) Uani 1 2 d S T P . .
Cl1 Cl 0.3347(2) 0.08876(15) 0.67168(13) 0.0559(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1745(2) 1.20321(15) 1.31835(13) 0.0524(7) Uani 1 1 d . . . . .
N1 N 0.5000 0.2328(7) 0.7500 0.095(5) Uani 1 2 d DS T P . .
C1 C 0.4686(12) 0.2698(5) 0.6967(6) 0.093(4) Uani 1 1 d D . . . .
H1 H 0.4432 0.2475 0.6567 0.112 Uiso 1 1 calc R U . . .
C2 C 0.4685(12) 0.3355(6) 0.6925(6) 0.092(4) Uani 1 1 d D . . . .
H2 H 0.4473 0.3560 0.6512 0.110 Uiso 1 1 calc R U . . .
C3 C 0.5000 0.3725(8) 0.7500 0.102(6) Uani 1 2 d DS T P . .
C4 C 0.5000 0.4425(8) 0.7500 0.093(6) Uani 1 2 d DS T P . .
C5 C 0.5296(13) 0.4766(6) 0.7020(6) 0.105(4) Uani 1 1 d D . . . .
H5 H 0.5458 0.4538 0.6668 0.125 Uiso 1 1 calc R U . . .
C6 C 0.5366(11) 0.5434(5) 0.7029(6) 0.078(4) Uani 1 1 d D . . . .
H6 H 0.5656 0.5660 0.6722 0.094 Uiso 1 1 calc R U . . .
C7 C 0.5000 0.5757(6) 0.7500 0.065(5) Uani 1 2 d DS T P . .
C8 C 0.5000 0.6477(7) 0.7500 0.056(4) Uani 1 2 d S T P . .
C9 C 0.4168(9) 0.6832(5) 0.7657(6) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.3578 0.6608 0.7757 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4167(8) 0.7495(5) 0.7674(5) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.3603 0.7719 0.7803 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5000 0.7837(6) 0.7500 0.037(3) Uani 1 2 d S T P . .
N2 N 0.5000 0.8516(5) 0.7500 0.033(2) Uani 1 2 d S T P . .
C12 C 0.4518(7) 0.8862(4) 0.7936(5) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.4613(8) 0.8643(5) 0.8557(5) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.5005 0.8258 0.8698 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4149(8) 0.8974(4) 0.8979(5) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.4235 0.8813 0.9408 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3559(7) 0.9535(4) 0.8800(4) 0.0270(19) Uani 1 1 d . . . . .
C16 C 0.3484(7) 0.9764(5) 0.8165(4) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.3114 1.0157 0.8026 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3946(7) 0.9421(5) 0.7741(4) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.3865 0.9574 0.7310 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3053(7) 0.9877(4) 0.9256(4) 0.0293(19) Uani 1 1 d . . . . .
C19 C 0.3512(8) 0.9898(5) 0.9906(5) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.4178 0.9673 1.0070 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3075(8) 1.0222(5) 1.0345(5) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.3450 1.0230 1.0793 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2090(8) 1.0535(4) 1.0130(4) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.1580(8) 1.0513(5) 0.9462(5) 0.046(3) Uani 1 1 d . . . . .
H22 H 0.0889 1.0713 0.9304 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2054(8) 1.0210(5) 0.9033(5) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.1708 1.0222 0.8580 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1584(8) 1.0892(5) 1.0584(4) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.0474(8) 1.0903(5) 1.0531(5) 0.045(3) Uani 1 1 d . . . . .
H25 H -0.0011 1.0697 1.0172 0.054 Uiso 1 1 calc R U . . .
C26 C 0.0069(8) 1.1207(5) 1.0990(5) 0.045(3) Uani 1 1 d . . . . .
H26 H -0.0697 1.1200 1.0944 0.054 Uiso 1 1 calc R U . . .
N3 N 0.0710(7) 1.1517(4) 1.1508(4) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.1772(8) 1.1527(5) 1.1545(5) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.2240 1.1753 1.1895 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2227(9) 1.1228(5) 1.1103(5) 0.043(3) Uani 1 1 d . . . . .
H28 H 0.2993 1.1252 1.1154 0.051 Uiso 1 1 calc R U . . .
N4 N 0.3962(8) 0.1422(4) 0.8346(4) 0.053(2) Uani 1 1 d . . . . .
C29 C 0.3076(9) 0.1764(5) 0.8176(5) 0.048(3) Uani 1 1 d . . . . .
H29 H 0.2734 0.1807 0.7725 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2594(9) 0.2075(6) 0.8621(5) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.1950 0.2323 0.8469 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3058(9) 0.2018(6) 0.9276(5) 0.045(3) Uani 1 1 d . . . . .
C32 C 0.3976(10) 0.1613(6) 0.9445(6) 0.061(3) Uani 1 1 d . . . . .
H32 H 0.4305 0.1521 0.9891 0.073 Uiso 1 1 calc R U . . .
C33 C 0.4393(9) 0.1353(6) 0.8974(5) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.5041 0.1104 0.9107 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2623(9) 0.2324(6) 0.9778(5) 0.054(3) Uani 1 1 d . . . . .
C35 C 0.3323(9) 0.2569(5) 1.0349(5) 0.053(3) Uani 1 1 d . . . . .
H35 H 0.4087 0.2502 1.0422 0.063 Uiso 1 1 calc R U . . .
C36 C 0.2941(9) 0.2904(6) 1.0809(5) 0.051(3) Uani 1 1 d . . . . .
H36 H 0.3432 0.3081 1.1183 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1789(10) 0.2976(5) 1.0706(5) 0.048(3) Uani 1 1 d . . . . .
C38 C 0.1124(9) 0.2738(6) 1.0143(6) 0.059(3) Uani 1 1 d . . . . .
H38 H 0.0358 0.2799 1.0065 0.071 Uiso 1 1 calc R U . . .
C39 C 0.1517(9) 0.2415(6) 0.9684(6) 0.054(3) Uani 1 1 d . . . . .
H39 H 0.1024 0.2254 0.9302 0.065 Uiso 1 1 calc R U . . .
C40 C 0.1356(10) 0.3354(5) 1.1183(5) 0.051(3) Uani 1 1 d . . . . .
C41 C 0.0378(10) 0.3147(5) 1.1319(5) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.0014 0.2773 1.1117 0.062 Uiso 1 1 calc R U . . .
C42 C -0.0047(10) 0.3503(5) 1.1759(5) 0.057(3) Uani 1 1 d . . . . .
H42 H -0.0710 0.3366 1.1848 0.068 Uiso 1 1 calc R U . . .
C43 C 0.0457(11) 0.4035(5) 1.2060(6) 0.059(4) Uani 1 1 d . . . . .
C44 C 0.1460(11) 0.4217(5) 1.1955(6) 0.059(3) Uani 1 1 d . . . . .
H44 H 0.1837 0.4578 1.2180 0.071 Uiso 1 1 calc R U . . .
C45 C 0.1905(11) 0.3879(5) 1.1529(6) 0.060(3) Uani 1 1 d . . . . .
H45 H 0.2595 0.4003 1.1470 0.073 Uiso 1 1 calc R U . . .
N5 N 0.0000 0.4379(6) 1.2500 0.062(4) Uani 1 2 d S T P . .
C46 C 0.0000 0.5050(7) 1.2500 0.054(4) Uani 1 2 d S T P . .
C47 C -0.0098(13) 0.5399(6) 1.1937(6) 0.071(4) Uani 1 1 d . . . . .
H47 H -0.0192 0.5174 1.1537 0.085 Uiso 1 1 calc R U . . .
C48 C -0.0067(13) 0.6049(5) 1.1929(6) 0.075(4) Uani 1 1 d . . . . .
H48 H -0.0090 0.6275 1.1537 0.090 Uiso 1 1 calc R U . . .
C49 C 0.0000 0.6377(7) 1.2500 0.059(5) Uani 1 2 d S T P . .
C50 C 0.0000 0.7108(8) 1.2500 0.071(6) Uani 1 2 d S T P . .
C51 C 0.0429(11) 0.7469(5) 1.2073(6) 0.059(3) Uani 1 1 d . . . . .
H51 H 0.0750 0.7250 1.1777 0.071 Uiso 1 1 calc R U . . .
C52 C 0.0409(10) 0.8134(6) 1.2061(5) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.0681 0.8362 1.1748 0.063 Uiso 1 1 calc R U . . .
C53 C 0.0000 0.8459(7) 1.2500 0.043(3) Uani 1 2 d S T P . .
C54 C 0.0000 0.9192(7) 1.2500 0.043(3) Uani 1 2 d S T P . .
C55 C -0.0768(9) 0.9545(5) 1.2722(5) 0.044(3) Uani 1 1 d . . . . .
H55 H -0.1316 0.9328 1.2874 0.053 Uiso 1 1 calc R U . . .
C56 C -0.0736(9) 1.0188(5) 1.2722(5) 0.045(3) Uani 1 1 d . . . . .
H56 H -0.1258 1.0417 1.2886 0.054 Uiso 1 1 calc R U . . .
N6 N 0.0000 1.0525(6) 1.2500 0.036(3) Uani 1 2 d S T P . .
C57 C 0.2569(18) 0.2590(10) 0.4807(14) 0.244(18) Uani 1 1 d D . . . .
H57 H 0.2097 0.2528 0.4356 0.293 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3836(9) 0.2930(10) 0.4785(9) 0.281(5) Uani 1 1 d D . . . .
Cl4 Cl 0.2044(12) 0.3209(10) 0.5211(8) 0.281(5) Uani 1 1 d D . . . .
Cl5 Cl 0.2554(10) 0.1899(5) 0.5283(5) 0.281(5) Uani 1 1 d D . . . .
C58 C 0.721(3) 0.4539(10) 0.5425(10) 0.128(13) Uiso 0.5 1 d D . P . .
H58 H 0.7967 0.4437 0.5387 0.153 Uiso 0.5 1 calc R U P . .
Cl6 Cl 0.6382(15) 0.4623(9) 0.4639(7) 0.234(9) Uani 0.5 1 d D . P . .
Cl7 Cl 0.6779(14) 0.3897(6) 0.5817(8) 0.200(7) Uani 0.5 1 d D . P . .
Cl8 Cl 0.7301(9) 0.5251(6) 0.5904(6) 0.142(4) Uani 0.5 1 d 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'
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'
N N 0.0061 0.0033 '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'
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
Cl1 Hg1 Cl1 151.52(15) 2_656 .
Cl1 Hg1 N1 104.24(8) 2_656 .
Cl1 Hg1 N1 104.24(8) . .
Cl1 Hg1 N4 91.3(2) 2_656 2_656
Cl1 Hg1 N4 94.5(2) . 2_656
N1 Hg1 N4 78.1(2) . 2_656
Cl1 Hg1 N4 94.5(2) 2_656 .
Cl1 Hg1 N4 91.3(2) . .
N1 Hg1 N4 78.1(2) . .
N4 Hg1 N4 156.3(4) 2_656 .
Cl2 Hg2 Cl2 152.54(16) 2_557 .
Cl2 Hg2 N3 94.7(2) 2_557 2_557
Cl2 Hg2 N3 90.7(2) . 2_557
Cl2 Hg2 N3 90.7(2) 2_557 .
Cl2 Hg2 N3 94.7(2) . .
N3 Hg2 N3 157.1(4) 2_557 .
Cl2 Hg2 N6 103.73(8) 2_557 .
Cl2 Hg2 N6 103.73(8) . .
N3 Hg2 N6 78.53(19) 2_557 .
N3 Hg2 N6 78.53(19) . .
C1 N1 C1 110.0(16) 2_656 .
C1 N1 Hg1 125.0(8) 2_656 .
C1 N1 Hg1 125.0(8) . .
N1 C1 C2 128.5(14) . .
N1 C1 H1 115.7 . .
C2 C1 H1 115.8 . .
C1 C2 C3 119.5(14) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.0 . .
C2 C3 C2 113.9(17) . 2_656
C2 C3 C4 123.1(8) . .
C2 C3 C4 123.1(8) 2_656 .
C5 C4 C5 117.6(16) . 2_656
C5 C4 C3 121.2(8) . .
C5 C4 C3 121.2(8) 2_656 .
C4 C5 C6 122.4(13) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.9 . .
C7 C6 C5 117.6(11) . .
C7 C6 H6 120.9 . .
C5 C6 H6 121.5 . .
C6 C7 C6 121.8(14) . 2_656
C6 C7 C8 119.1(7) . .
C6 C7 C8 119.1(7) 2_656 .
C9 C8 C9 116.1(14) . 2_656
C9 C8 C7 121.9(7) . .
C9 C8 C7 121.9(7) 2_656 .
C10 C9 C8 122.7(10) . .
C10 C9 H9 118.6 . .
C8 C9 H9 118.7 . .
C9 C10 C11 119.7(9) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.1 . .
C10 C11 C10 118.9(12) . 2_656
C10 C11 N2 120.6(6) . .
C10 C11 N2 120.6(6) 2_656 .
C11 N2 C12 120.3(5) . 2_656
C11 N2 C12 120.3(5) . .
C12 N2 C12 119.4(11) 2_656 .
C13 C12 C17 118.7(8) . .
C13 C12 N2 120.6(9) . .
C17 C12 N2 120.7(8) . .
C12 C13 C14 120.9(9) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.5 . .
C13 C14 C15 122.2(9) . .
C13 C14 H14 118.9 . .
C15 C14 H14 119.0 . .
C14 C15 C16 116.6(7) . .
C14 C15 C18 121.3(8) . .
C16 C15 C18 122.0(8) . .
C17 C16 C15 120.6(9) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C12 C17 C16 121.0(9) . .
C12 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C19 C18 C23 116.2(8) . .
C19 C18 C15 122.6(8) . .
C23 C18 C15 121.2(8) . .
C18 C19 C20 124.3(9) . .
C18 C19 H19 117.9 . .
C20 C19 H19 117.8 . .
C19 C20 C21 119.6(9) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C20 C21 C22 117.6(8) . .
C20 C21 C24 121.7(8) . .
C22 C21 C24 120.6(9) . .
C23 C22 C21 121.5(10) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.2 . .
C22 C23 C18 120.7(9) . .
C22 C23 H23 119.6 . .
C18 C23 H23 119.7 . .
C25 C24 C28 116.0(8) . .
C25 C24 C21 123.6(9) . .
C28 C24 C21 120.4(8) . .
C26 C25 C24 120.5(10) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.6 . .
N3 C26 C25 122.9(9) . .
N3 C26 H26 118.6 . .
C25 C26 H26 118.4 . .
C27 N3 C26 116.4(8) . .
C27 N3 Hg2 121.0(7) . .
C26 N3 Hg2 120.2(6) . .
N3 C27 C28 123.4(10) . .
N3 C27 H27 118.4 . .
C28 C27 H27 118.2 . .
C27 C28 C24 120.7(9) . .
C27 C28 H28 119.8 . .
C24 C28 H28 119.5 . .
C29 N4 C33 116.6(9) . .
C29 N4 Hg1 118.9(7) . .
C33 N4 Hg1 122.6(7) . .
N4 C29 C30 123.8(10) . .
N4 C29 H29 118.2 . .
C30 C29 H29 118.0 . .
C31 C30 C29 119.7(11) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.1 . .
C30 C31 C32 115.1(10) . .
C30 C31 C34 123.9(11) . .
C32 C31 C34 120.9(10) . .
C33 C32 C31 120.1(11) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
N4 C33 C32 124.4(11) . .
N4 C33 H33 117.9 . .
C32 C33 H33 117.7 . .
C39 C34 C35 118.2(10) . .
C39 C34 C31 120.8(11) . .
C35 C34 C31 120.9(10) . .
C36 C35 C34 122.3(11) . .
C36 C35 H35 119.0 . .
C34 C35 H35 118.7 . .
C35 C36 C37 118.2(10) . .
C35 C36 H36 120.8 . .
C37 C36 H36 120.9 . .
C38 C37 C36 118.3(9) . .
C38 C37 C40 122.2(10) . .
C36 C37 C40 119.3(11) . .
C37 C38 C39 122.8(11) . .
C37 C38 H38 118.7 . .
C39 C38 H38 118.5 . .
C34 C39 C38 120.1(12) . .
C34 C39 H39 119.8 . .
C38 C39 H39 120.1 . .
C45 C40 C41 118.4(10) . .
C45 C40 C37 123.2(10) . .
C41 C40 C37 118.2(11) . .
C42 C41 C40 118.9(11) . .
C42 C41 H41 120.7 . .
C40 C41 H41 120.5 . .
C43 C42 C41 122.1(10) . .
C43 C42 H42 119.1 . .
C41 C42 H42 118.8 . .
C42 C43 C44 119.0(9) . .
C42 C43 N5 120.2(10) . .
C44 C43 N5 120.7(11) . .
C45 C44 C43 120.6(11) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.6 . .
C44 C45 C40 120.8(12) . .
C44 C45 H45 119.6 . .
C40 C45 H45 119.6 . .
C46 N5 C43 120.4(6) . 2_557
C46 N5 C43 120.4(6) . .
C43 N5 C43 119.1(12) 2_557 .
C47 C46 C47 116.4(14) 2_557 .
C47 C46 N5 121.8(7) 2_557 .
C47 C46 N5 121.8(7) . .
C48 C47 C46 122.7(11) . .
C48 C47 H47 118.5 . .
C46 C47 H47 118.8 . .
C47 C48 C49 118.7(11) . .
C47 C48 H48 120.8 . .
C49 C48 H48 120.4 . .
C48 C49 C48 120.6(14) 2_557 .
C48 C49 C50 119.7(7) 2_557 .
C48 C49 C50 119.7(7) . .
C51 C50 C51 114.5(16) . 2_557
C51 C50 C49 122.7(8) . .
C51 C50 C49 122.7(8) 2_557 .
C52 C51 C50 123.0(12) . .
C52 C51 H51 118.4 . .
C50 C51 H51 118.6 . .
C53 C52 C51 119.5(12) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.0 . .
C52 C53 C52 120.3(15) . 2_557
C52 C53 C54 119.8(8) . .
C52 C53 C54 119.8(8) 2_557 .
C55 C54 C55 116.5(13) . 2_557
C55 C54 C53 121.7(7) . .
C55 C54 C53 121.7(7) 2_557 .
C56 C55 C54 120.1(10) . .
C56 C55 H55 120.0 . .
C54 C55 H55 119.9 . .
C55 C56 N6 123.0(10) . .
C55 C56 H56 118.4 . .
N6 C56 H56 118.5 . .
C56 N6 C56 117.1(13) . 2_557
C56 N6 Hg2 121.4(6) . .
C56 N6 Hg2 121.4(6) 2_557 .
Cl4 C57 Cl5 104.8(16) . .
Cl4 C57 Cl3 100.4(14) . .
Cl5 C57 Cl3 119.1(17) . .
Cl4 C57 H57 110.8 . .
Cl5 C57 H57 110.9 . .
Cl3 C57 H57 110.1 . .
Cl7 C58 Cl6 110.3(17) . .
Cl7 C58 Cl8 110.3(14) . .
Cl6 C58 Cl8 113.4(15) . .
Cl7 C58 H58 107.6 . .
Cl6 C58 H58 107.6 . .
Cl8 C58 H58 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl1 2.392(3) 2_656
Hg1 Cl1 2.392(3) .
Hg1 N1 2.406(15) .
Hg1 N4 2.537(8) 2_656
Hg1 N4 2.537(8) .
Hg2 Cl2 2.384(3) 2_557
Hg2 Cl2 2.384(3) .
Hg2 N3 2.542(7) 2_557
Hg2 N3 2.542(7) .
Hg2 N6 2.567(12) .
N1 C1 1.342(12) 2_656
N1 C1 1.342(12) .
C1 C2 1.369(13) .
C1 H1 0.9500 .
C2 C3 1.413(13) .
C2 H2 0.9500 .
C3 C2 1.413(13) 2_656
C3 C4 1.45(2) .
C4 C5 1.370(12) .
C4 C5 1.370(12) 2_656
C5 C6 1.393(13) .
C5 H5 0.9500 .
C6 C7 1.379(11) .
C6 H6 0.9500 .
C7 C6 1.379(11) 2_656
C7 C8 1.50(2) .
C8 C9 1.395(13) .
C8 C9 1.395(13) 2_656
C9 C10 1.378(13) .
C9 H9 0.9500 .
C10 C11 1.397(11) .
C10 H10 0.9500 .
C11 C10 1.397(11) 2_656
C11 N2 1.412(17) .
N2 C12 1.427(10) 2_656
N2 C12 1.427(10) .
C12 C13 1.372(13) .
C12 C17 1.376(13) .
C13 C14 1.375(12) .
C13 H13 0.9500 .
C14 C15 1.386(12) .
C14 H14 0.9500 .
C15 C16 1.409(11) .
C15 C18 1.474(10) .
C16 C17 1.391(11) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.356(13) .
C18 C23 1.413(13) .
C19 C20 1.375(12) .
C19 H19 0.9500 .
C20 C21 1.379(13) .
C20 H20 0.9500 .
C21 C22 1.403(13) .
C21 C24 1.485(11) .
C22 C23 1.365(12) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.381(13) .
C24 C28 1.383(14) .
C25 C26 1.368(12) .
C25 H25 0.9500 .
C26 N3 1.353(13) .
C26 H26 0.9500 .
N3 C27 1.328(12) .
C27 C28 1.368(12) .
C27 H27 0.9500 .
C28 H28 0.9500 .
N4 C29 1.300(13) .
N4 C33 1.314(13) .
C29 C30 1.405(14) .
C29 H29 0.9500 .
C30 C31 1.369(15) .
C30 H30 0.9500 .
C31 C32 1.407(16) .
C31 C34 1.464(14) .
C32 C33 1.357(14) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.377(15) .
C34 C35 1.404(15) .
C35 C36 1.383(14) .
C35 H35 0.9500 .
C36 C37 1.428(15) .
C36 H36 0.9500 .
C37 C38 1.368(16) .
C37 C40 1.493(14) .
C38 C39 1.378(15) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.398(16) .
C40 C41 1.410(15) .
C41 C42 1.401(13) .
C41 H41 0.9500 .
C42 C43 1.355(16) .
C42 H42 0.9500 .
C43 C44 1.397(16) .
C43 N5 1.412(11) .
C44 C45 1.375(14) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N5 C46 1.395(17) .
N5 C43 1.412(11) 2_557
C46 C47 1.378(13) 2_557
C46 C47 1.378(13) .
C47 C48 1.352(15) .
C47 H47 0.9500 .
C48 C49 1.374(14) .
C48 H48 0.9500 .
C49 C48 1.374(14) 2_557
C49 C50 1.52(2) .
C50 C51 1.389(14) .
C50 C51 1.390(14) 2_557
C51 C52 1.383(15) .
C51 H51 0.9500 .
C52 C53 1.356(13) .
C52 H52 0.9500 .
C53 C52 1.356(13) 2_557
C53 C54 1.53(2) .
C54 C55 1.393(12) .
C54 C55 1.393(12) 2_557
C55 C56 1.338(14) .
C55 H55 0.9500 .
C56 N6 1.344(12) .
C56 H56 0.9500 .
N6 C56 1.344(12) 2_557
C57 Cl4 1.767(18) .
C57 Cl5 1.759(17) .
C57 Cl3 1.765(17) .
C57 H57 1.0000 .
C58 Cl7 1.735(18) .
C58 Cl6 1.743(18) .
C58 Cl8 1.783(18) .
C58 H58 1.0000 .
