#------------------------------------------------------------------------------
#$Date: 2021-01-04 00:55:08 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559920.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_1559920
loop_
_publ_author_name
'Aouina, Aroua'
'Oloyede, Hammed Olawale'
'Akong, Raymond Akong'
'Abdelhak, Jawher'
'Görls, Helmar'
'Plass, Winfried'
'Eseola, Abiodun Omokehinde'
_publ_section_title
;
 Exploring Broad Molecular Derivatization as Tool in Selective Fluorescent
 Detection of Mercury(II) by a Series of Large Stokes Shift
 1,4-Bis(5-phenyl-1H-imidazol-4-yl)benzenes
;
_journal_issue                   52
_journal_name_full
'Industrial & Engineering Chemistry Research'
_journal_page_first              22398
_journal_page_last               22412
_journal_paper_doi               10.1021/acs.iecr.0c05087
_journal_volume                  59
_journal_year                    2020
_chemical_formula_moiety         'C108 H92 Cl8 Hg4 N8, 3(C2 H3 N), H2 O'
_chemical_formula_sum            'C114 H103 Cl8 Hg4 N11 O'
_chemical_formula_weight         2729.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.771(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3675(2)
_cell_length_b                   17.5920(3)
_cell_length_c                   23.6397(3)
_cell_measurement_reflns_used    40220
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      2.069
_cell_volume                     5399.34(14)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    5.921
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.068
_refine_diff_density_max         5.231
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         12368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+55.6815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10506
_reflns_number_total             12368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ie0c05087_si_002.cif
_cod_data_source_block           FO6767_Hg-L3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559920
_shelx_shelxl_version_number     2018/3
_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   0.675
_shelx_estimated_absorpt_t_max   0.689
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.81565(3) 0.45174(2) 0.39632(2) 0.04030(10) Uani 1 1 d . . . . .
Hg2 Hg 0.47274(2) 0.96478(2) 0.41948(2) 0.02293(8) Uani 1 1 d . . . . .
Cl1 Cl 0.8332(3) 0.4011(2) 0.48936(13) 0.0782(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8977(2) 0.47210(18) 0.32206(12) 0.0671(8) Uani 1 1 d . . . . .
Cl3 Cl 0.61043(14) 0.95312(12) 0.37300(9) 0.0384(4) Uani 1 1 d . . . . .
Cl4 Cl 0.49743(14) 1.09238(9) 0.47416(7) 0.0278(3) Uani 1 1 d . . . . .
N1 N 0.6579(4) 0.5161(3) 0.3753(3) 0.0267(12) Uani 1 1 d . . . . .
N2 N 0.4882(4) 0.5243(3) 0.3547(2) 0.0228(11) Uani 1 1 d . . . . .
N3 N 0.3103(4) 0.9324(3) 0.3837(2) 0.0187(10) Uani 1 1 d . . . . .
N4 N 0.1423(4) 0.9444(3) 0.3563(2) 0.0226(11) Uani 1 1 d . . . . .
C1 C 0.5722(6) 0.4768(4) 0.3620(3) 0.0260(14) Uani 1 1 d . . . . .
C2 C 0.5261(5) 0.5984(3) 0.3648(3) 0.0238(13) Uani 1 1 d . . . . .
C3 C 0.6312(5) 0.5925(4) 0.3772(3) 0.0276(15) Uani 1 1 d . . . . .
C4 C 0.7113(6) 0.6529(4) 0.3907(4) 0.0316(16) Uani 1 1 d . . . . .
C5 C 0.8011(6) 0.6417(5) 0.4336(4) 0.0403(19) Uani 1 1 d . . . . .
H5A H 0.812086 0.595137 0.454503 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8748(7) 0.6990(6) 0.4458(5) 0.055(3) Uani 1 1 d . . . . .
H6A H 0.936632 0.691158 0.474804 0.066 Uiso 1 1 calc R U . . .
C7 C 0.8589(8) 0.7664(5) 0.4163(5) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.909444 0.805338 0.425145 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7702(8) 0.7781(5) 0.3739(5) 0.053(3) Uani 1 1 d . . . . .
H8A H 0.759306 0.825352 0.354016 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6958(7) 0.7209(4) 0.3599(4) 0.044(2) Uani 1 1 d . . . . .
H9A H 0.635522 0.728469 0.329770 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4586(5) 0.6646(4) 0.3648(3) 0.0233(13) Uani 1 1 d . . . . .
C11 C 0.4839(5) 0.7170(4) 0.4100(3) 0.0240(13) Uani 1 1 d . . . . .
H11A H 0.544511 0.710200 0.440138 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4201(5) 0.7797(3) 0.4110(3) 0.0224(13) Uani 1 1 d . . . . .
H12A H 0.437082 0.814197 0.442780 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3332(5) 0.7928(3) 0.3672(3) 0.0211(12) Uani 1 1 d . . . . .
C14 C 0.3084(5) 0.7398(4) 0.3209(3) 0.0216(12) Uani 1 1 d . . . . .
H14A H 0.249382 0.747941 0.290006 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3687(5) 0.6766(4) 0.3201(3) 0.0243(13) Uani 1 1 d . . . . .
H15A H 0.349835 0.640755 0.289340 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3835(5) 0.5007(4) 0.3450(3) 0.0265(14) Uani 1 1 d . . . . .
C17 C 0.3280(6) 0.5194(4) 0.3858(3) 0.0293(15) Uani 1 1 d . . . . .
H17A H 0.359936 0.546741 0.420055 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2254(6) 0.4978(4) 0.3761(4) 0.0364(17) Uani 1 1 d . . . . .
H18A H 0.186773 0.510336 0.403739 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1793(7) 0.4581(5) 0.3262(4) 0.0415(19) Uani 1 1 d . . . . .
H19A H 0.108917 0.443820 0.319613 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2345(7) 0.4389(5) 0.2858(4) 0.0402(18) Uani 1 1 d . . . . .
H20A H 0.202354 0.410430 0.252198 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3372(6) 0.4610(4) 0.2940(3) 0.0304(15) Uani 1 1 d . . . . .
H21A H 0.374940 0.449475 0.265736 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5643(5) 0.3938(4) 0.3547(3) 0.0236(13) Uani 1 1 d . . . . .
C23 C 0.5483(6) 0.3483(4) 0.4000(3) 0.0297(15) Uani 1 1 d . . . . .
C24 C 0.5387(6) 0.2707(4) 0.3916(4) 0.0358(17) Uani 1 1 d . . . . .
H24A H 0.527101 0.239493 0.422162 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5458(6) 0.2370(4) 0.3391(4) 0.0362(17) Uani 1 1 d . . . . .
C26 C 0.5613(6) 0.2839(4) 0.2949(3) 0.0332(16) Uani 1 1 d . . . . .
H26A H 0.565267 0.261683 0.258851 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5712(6) 0.3607(4) 0.3013(3) 0.0290(15) Uani 1 1 d . . . . .
C28 C 0.5446(7) 0.3850(5) 0.4582(3) 0.0409(19) Uani 1 1 d . . . . .
H28A H 0.602401 0.420430 0.470005 0.061 Uiso 1 1 calc R U . . .
H28B H 0.549397 0.345488 0.487874 0.061 Uiso 1 1 calc R U . . .
H28C H 0.479582 0.412741 0.453822 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5440(8) 0.1522(4) 0.3317(4) 0.047(2) Uani 1 1 d . . . . .
H29A H 0.496236 0.129896 0.352748 0.070 Uiso 1 1 calc R U . . .
H29B H 0.613283 0.131794 0.347327 0.070 Uiso 1 1 calc R U . . .
H29C H 0.521333 0.139657 0.290247 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5930(7) 0.4091(5) 0.2532(3) 0.0410(19) Uani 1 1 d . . . . .
H30A H 0.562918 0.459703 0.254565 0.061 Uiso 1 1 calc R U . . .
H30B H 0.562696 0.385413 0.215465 0.061 Uiso 1 1 calc R U . . .
H30C H 0.667643 0.413878 0.258088 0.061 Uiso 1 1 calc R U . . .
C31 C 0.2332(5) 0.9814(3) 0.3759(3) 0.0198(12) Uani 1 1 d . . . . .
C32 C 0.2677(5) 0.8608(3) 0.3670(3) 0.0211(12) Uani 1 1 d . . . . .
C33 C 0.1631(5) 0.8676(3) 0.3507(3) 0.0200(12) Uani 1 1 d . . . . .
C34 C 0.0834(5) 0.8083(4) 0.3313(3) 0.0276(14) Uani 1 1 d . . . . .
C35 C 0.0060(6) 0.8179(5) 0.2814(4) 0.0375(18) Uani 1 1 d . . . . .
H35A H 0.002029 0.863394 0.259375 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0657(6) 0.7607(5) 0.2639(4) 0.047(2) Uani 1 1 d . . . . .
H36A H -0.120033 0.767661 0.230235 0.056 Uiso 1 1 calc R U . . .
C37 C -0.0593(7) 0.6945(5) 0.2944(5) 0.053(3) Uani 1 1 d . . . . .
H37A H -0.109443 0.655943 0.281846 0.064 Uiso 1 1 calc R U . . .
C38 C 0.0194(7) 0.6828(5) 0.3432(4) 0.045(2) Uani 1 1 d . . . . .
H38A H 0.024998 0.635947 0.363634 0.054 Uiso 1 1 calc R U . . .
C39 C 0.0901(6) 0.7406(4) 0.3619(3) 0.0310(15) Uani 1 1 d . . . . .
H39A H 0.143658 0.733650 0.396032 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0431(5) 0.9810(4) 0.3458(3) 0.0221(13) Uani 1 1 d . . . . .
C41 C 0.0169(6) 1.0367(4) 0.3036(3) 0.0306(15) Uani 1 1 d . . . . .
H41A H 0.062446 1.049130 0.279685 0.037 Uiso 1 1 calc R U . . .
C42 C -0.0767(6) 1.0743(5) 0.2964(4) 0.0359(17) Uani 1 1 d . . . . .
H42A H -0.094601 1.113361 0.268076 0.043 Uiso 1 1 calc R U . . .
C43 C -0.1445(6) 1.0549(5) 0.3307(4) 0.0377(18) Uani 1 1 d . . . . .
H43A H -0.208393 1.080687 0.325739 0.045 Uiso 1 1 calc R U . . .
C44 C -0.1183(6) 0.9980(5) 0.3719(3) 0.0341(16) Uani 1 1 d . . . . .
H44A H -0.165368 0.983891 0.394524 0.041 Uiso 1 1 calc R U . . .
C45 C -0.0240(5) 0.9612(4) 0.3806(3) 0.0295(15) Uani 1 1 d . . . . .
H45A H -0.005294 0.923189 0.409744 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2432(5) 1.0648(3) 0.3873(3) 0.0209(12) Uani 1 1 d . . . . .
C47 C 0.2735(5) 1.1118(4) 0.3467(3) 0.0257(14) Uani 1 1 d . . . . .
C48 C 0.2861(5) 1.1890(4) 0.3594(3) 0.0275(14) Uani 1 1 d . . . . .
H48A H 0.306261 1.221861 0.332260 0.033 Uiso 1 1 calc R U . . .
C49 C 0.2698(6) 1.2192(4) 0.4108(4) 0.0333(16) Uani 1 1 d . . . . .
C50 C 0.2395(6) 1.1712(4) 0.4502(3) 0.0292(15) Uani 1 1 d . . . . .
H50A H 0.228258 1.191632 0.485366 0.035 Uiso 1 1 calc R U . . .
C51 C 0.2250(5) 1.0932(4) 0.4392(3) 0.0241(13) Uani 1 1 d . . . . .
C52 C 0.2952(6) 1.0799(4) 0.2913(3) 0.0318(15) Uani 1 1 d . . . . .
H52A H 0.307005 1.121837 0.266344 0.048 Uiso 1 1 calc R U . . .
H52B H 0.236102 1.049783 0.270633 0.048 Uiso 1 1 calc R U . . .
H52C H 0.356588 1.047549 0.301038 0.048 Uiso 1 1 calc R U . . .
C53 C 0.2843(8) 1.3030(4) 0.4242(4) 0.047(2) Uani 1 1 d . . . . .
H53A H 0.325500 1.325654 0.399384 0.070 Uiso 1 1 calc R U . . .
H53B H 0.319914 1.309733 0.465214 0.070 Uiso 1 1 calc R U . . .
H53C H 0.216902 1.327988 0.416742 0.070 Uiso 1 1 calc R U . . .
C54 C 0.1946(6) 1.0440(4) 0.4840(3) 0.0310(15) Uani 1 1 d . . . . .
H54A H 0.207033 1.071335 0.521139 0.047 Uiso 1 1 calc R U . . .
H54B H 0.235423 0.997182 0.488980 0.047 Uiso 1 1 calc R U . . .
H54C H 0.121253 1.031313 0.471170 0.047 Uiso 1 1 calc R U . . .
O1W O 1.000000 0.500000 0.500000 0.070(3) Uani 1 2 d S . P . .
H1W1 H 1.027605 0.454984 0.522860 0.105 Uiso 0.5 1 d R U P . .
H1W2 H 0.975476 0.536500 0.524973 0.105 Uiso 0.5 1 d R U P . .
N1AA N -0.0596(8) 1.1452(6) 0.4933(4) 0.073(3) Uani 1 1 d . . . . .
C1AA C -0.1421(9) 1.1622(6) 0.4835(4) 0.055(2) Uani 1 1 d . . . . .
C2AA C -0.2500(9) 1.1832(9) 0.4692(7) 0.092(5) Uani 1 1 d . . . . .
H2A1 H -0.258480 1.232770 0.449818 0.138 Uiso 1 1 calc R U . . .
H2A2 H -0.274676 1.186009 0.505021 0.138 Uiso 1 1 calc R U . . .
H2A3 H -0.289845 1.144855 0.443183 0.138 Uiso 1 1 calc R U . . .
N1AB N -0.1854(12) 1.2734(13) 0.3446(9) 0.082(7) Uani 0.5 1 d . . P A 1
C1AB C -0.1057(10) 1.2629(7) 0.3601(6) 0.023(3) Uani 0.5 1 d . . P A 1
C2AB C 0.0013(10) 1.2502(11) 0.3818(6) 0.038(4) Uani 0.5 1 d . . P A 1
H2A4 H 0.034710 1.246980 0.349234 0.058 Uiso 0.5 1 calc R U P A 1
H2A5 H 0.011960 1.202516 0.403894 0.058 Uiso 0.5 1 calc R U P A 1
H2A6 H 0.031318 1.292348 0.407425 0.058 Uiso 0.5 1 calc R U P A 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'
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
Cl2 Hg1 Cl1 144.76(10) . . ?
Cl2 Hg1 N1 109.30(16) . . ?
Cl1 Hg1 N1 105.59(17) . . ?
Cl2 Hg1 O1W 97.14(8) . . ?
Cl1 Hg1 O1W 58.98(9) . . ?
N1 Hg1 O1W 122.23(15) . . ?
N3 Hg2 Cl3 127.04(15) . . ?
N3 Hg2 Cl4 114.47(14) . . ?
Cl3 Hg2 Cl4 106.75(7) . . ?
N3 Hg2 Cl4 100.21(14) . 3_676 ?
Cl3 Hg2 Cl4 116.73(6) . 3_676 ?
Cl4 Hg2 Cl4 83.22(5) . 3_676 ?
Hg2 Cl4 Hg2 96.78(5) . 3_676 ?
C1 N1 C3 107.5(6) . . ?
C1 N1 Hg1 119.2(4) . . ?
C3 N1 Hg1 133.2(5) . . ?
C1 N2 C2 107.0(6) . . ?
C1 N2 C16 125.8(5) . . ?
C2 N2 C16 126.9(5) . . ?
C31 N3 C32 107.2(5) . . ?
C31 N3 Hg2 123.2(4) . . ?
C32 N3 Hg2 129.5(4) . . ?
C31 N4 C33 108.3(5) . . ?
C31 N4 C40 123.9(5) . . ?
C33 N4 C40 127.8(5) . . ?
N1 C1 N2 110.6(6) . . ?
N1 C1 C22 125.8(6) . . ?
N2 C1 C22 123.6(6) . . ?
C3 C2 N2 106.1(5) . . ?
C3 C2 C10 131.1(6) . . ?
N2 C2 C10 122.7(6) . . ?
C2 C3 N1 108.9(6) . . ?
C2 C3 C4 129.9(6) . . ?
N1 C3 C4 121.3(6) . . ?
C5 C4 C9 119.9(7) . . ?
C5 C4 C3 120.5(7) . . ?
C9 C4 C3 119.6(7) . . ?
C4 C5 C6 119.7(9) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C7 C6 C5 120.4(10) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 120.3(8) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C9 120.5(9) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C8 119.1(9) . . ?
C4 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C11 C10 C15 119.0(6) . . ?
C11 C10 C2 119.2(6) . . ?
C15 C10 C2 121.9(6) . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 121.8(6) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 118.1(6) . . ?
C12 C13 C32 121.9(6) . . ?
C14 C13 C32 120.0(6) . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C10 120.4(6) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?
C17 C16 C21 121.0(7) . . ?
C17 C16 N2 119.0(6) . . ?
C21 C16 N2 119.9(6) . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 120.7(8) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C16 118.5(7) . . ?
C20 C21 H21A 120.8 . . ?
C16 C21 H21A 120.8 . . ?
C23 C22 C27 120.2(6) . . ?
C23 C22 C1 120.1(6) . . ?
C27 C22 C1 119.7(6) . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 C28 121.7(7) . . ?
C22 C23 C28 119.3(6) . . ?
C23 C24 C25 121.6(7) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C26 C25 C24 118.0(7) . . ?
C26 C25 C29 120.3(7) . . ?
C24 C25 C29 121.5(7) . . ?
C27 C26 C25 122.4(7) . . ?
C27 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
C26 C27 C22 118.8(6) . . ?
C26 C27 C30 120.6(7) . . ?
C22 C27 C30 120.5(6) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 N4 109.9(5) . . ?
N3 C31 C46 125.7(6) . . ?
N4 C31 C46 124.5(6) . . ?
C33 C32 N3 108.7(5) . . ?
C33 C32 C13 129.5(6) . . ?
N3 C32 C13 121.7(6) . . ?
C32 C33 N4 105.8(5) . . ?
C32 C33 C34 129.6(6) . . ?
N4 C33 C34 124.5(6) . . ?
C35 C34 C39 119.6(7) . . ?
C35 C34 C33 121.0(7) . . ?
C39 C34 C33 119.3(6) . . ?
C34 C35 C36 119.4(8) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C37 C36 C35 120.9(8) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C36 C37 C38 120.6(7) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C37 C38 C39 119.0(8) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C34 C39 C38 120.5(8) . . ?
C34 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C41 C40 C45 120.8(6) . . ?
C41 C40 N4 120.3(6) . . ?
C45 C40 N4 118.8(6) . . ?
C40 C41 C42 119.5(7) . . ?
C40 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
C41 C42 C43 120.2(7) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 120.6(7) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C44 C45 C40 119.0(7) . . ?
C44 C45 H45A 120.5 . . ?
C40 C45 H45A 120.5 . . ?
C47 C46 C51 121.9(6) . . ?
C47 C46 C31 119.1(6) . . ?
C51 C46 C31 118.9(6) . . ?
C48 C47 C46 118.0(6) . . ?
C48 C47 C52 120.6(6) . . ?
C46 C47 C52 121.4(6) . . ?
C49 C48 C47 121.7(7) . . ?
C49 C48 H48A 119.2 . . ?
C47 C48 H48A 119.2 . . ?
C50 C49 C48 119.1(6) . . ?
C50 C49 C53 119.7(7) . . ?
C48 C49 C53 121.2(7) . . ?
C49 C50 C51 121.3(6) . . ?
C49 C50 H50A 119.3 . . ?
C51 C50 H50A 119.3 . . ?
C46 C51 C50 118.0(6) . . ?
C46 C51 C54 123.1(6) . . ?
C50 C51 C54 118.9(6) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Hg1 O1W H1W1 109.5 . . ?
Hg1 O1W H1W2 109.5 . . ?
H1W1 O1W H1W2 109.5 . . ?
N1AA C1AA C2AA 178.4(15) . . ?
C1AA C2AA H2A1 109.5 . . ?
C1AA C2AA H2A2 109.5 . . ?
H2A1 C2AA H2A2 109.5 . . ?
C1AA C2AA H2A3 109.5 . . ?
H2A1 C2AA H2A3 109.5 . . ?
H2A2 C2AA H2A3 109.5 . . ?
N1AB C1AB C2AB 179(2) . . ?
C1AB C2AB H2A4 109.5 . . ?
C1AB C2AB H2A5 109.5 . . ?
H2A4 C2AB H2A5 109.5 . . ?
C1AB C2AB H2A6 109.5 . . ?
H2A4 C2AB H2A6 109.5 . . ?
H2A5 C2AB H2A6 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 Cl2 2.309(2) . ?
Hg1 Cl1 2.332(3) . ?
Hg1 N1 2.340(6) . ?
Hg1 O1W 3.1504(4) . ?
Hg2 N3 2.209(5) . ?
Hg2 Cl3 2.3664(18) . ?
Hg2 Cl4 2.5720(16) . ?
Hg2 Cl4 2.6486(16) 3_676 ?
N1 C1 1.311(9) . ?
N1 C3 1.394(8) . ?
N2 C1 1.375(9) . ?
N2 C2 1.399(8) . ?
N2 C16 1.425(9) . ?
N3 C31 1.322(8) . ?
N3 C32 1.399(8) . ?
N4 C31 1.358(8) . ?
N4 C33 1.392(8) . ?
N4 C40 1.441(8) . ?
C1 C22 1.471(9) . ?
C2 C3 1.369(10) . ?
C2 C10 1.474(9) . ?
C3 C4 1.487(10) . ?
C4 C5 1.388(12) . ?
C4 C9 1.391(11) . ?
C5 C6 1.391(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.366(15) . ?
C6 H6A 0.9500 . ?
C7 C8 1.373(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(11) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.389(9) . ?
C10 C15 1.415(10) . ?
C11 C12 1.398(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.416(9) . ?
C13 C32 1.483(9) . ?
C14 C15 1.376(9) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(10) . ?
C16 C21 1.402(10) . ?
C17 C18 1.389(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(12) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(11) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(9) . ?
C22 C27 1.414(9) . ?
C23 C24 1.380(10) . ?
C23 C28 1.532(10) . ?
C24 C25 1.398(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(10) . ?
C25 C29 1.500(10) . ?
C26 C27 1.363(10) . ?
C26 H26A 0.9500 . ?
C27 C30 1.504(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C46 1.492(8) . ?
C32 C33 1.364(9) . ?
C33 C34 1.485(9) . ?
C34 C35 1.381(10) . ?
C34 C39 1.385(10) . ?
C35 C36 1.384(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.360(14) . ?
C36 H36A 0.9500 . ?
C37 C38 1.379(15) . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(10) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.383(10) . ?
C40 C45 1.398(9) . ?
C41 C42 1.390(10) . ?
C41 H41A 0.9500 . ?
C42 C43 1.393(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(10) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.397(9) . ?
C46 C51 1.398(9) . ?
C47 C48 1.392(9) . ?
C47 C52 1.516(10) . ?
C48 C49 1.389(10) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(10) . ?
C49 C53 1.512(10) . ?
C50 C51 1.401(9) . ?
C50 H50A 0.9500 . ?
C51 C54 1.498(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1W H1W1 0.9800 . ?
O1W H1W2 0.9800 . ?
N1AA C1AA 1.114(14) . ?
C1AA C2AA 1.448(16) . ?
C2AA H2A1 0.9800 . ?
C2AA H2A2 0.9800 . ?
C2AA H2A3 0.9800 . ?
N1AB C1AB 1.06(2) . ?
C1AB C2AB 1.418(18) . ?
C2AB H2A4 0.9800 . ?
C2AB H2A5 0.9800 . ?
C2AB H2A6 0.9800 . ?
