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#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/68/1546864.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_1546864
loop_
_publ_author_name
'Huang, Yong-Qing'
'Zhao, Yue'
'Wang, Peng'
'Okamura, Taka-aki'
'Laforteza, Brian N.'
'Lu, Yi'
'Sun, Wei-Yin'
'Yu, Jin-Quan'
_publ_section_title
;
 One-pot synthesis of imidazolinium salts via the ring opening of
 tetrahydrofuran
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              12430
_journal_page_last               12433
_journal_paper_doi               10.1039/C7DT02883K
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C52 H66 Hg3 I8 N8 O8'
_chemical_formula_sum            'C52 H66 Hg3 I8 N8 O8'
_chemical_formula_weight         2548.09
_chemical_name_systematic
;
[HgI2(IM1)2][Hg2I6]-2H2O
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-23
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-24 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.976(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.055(6)
_cell_length_b                   20.351(9)
_cell_length_c                   22.103(7)
_cell_measurement_reflns_used    16168
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.09
_cell_volume                     7168(5)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2004)'
_computing_molecular_graphics
'ORTEP-3 for windows version 2014.1 (Farrugia, 2012)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24896
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.087
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.905
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.781
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0912
_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)+(0.0255P)²+828.0785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5004
_reflns_number_total             6280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02883k2.cif
_cod_data_source_block           '[HgI2(IM1)2][Hg2I6]-2H2O'
_cod_database_code               1546864
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.37492(6) 0.75603(5) 0.53884(4) 0.0549(3) Uani 1 1 d . . . . .
Hg2 Hg 0.28688(15) 0.23348(10) 0.67003(9) 0.0639(6) Uani 0.5 1 d . . P . .
I1 I 0.47697(10) 0.85524(9) 0.51595(9) 0.0678(5) Uani 1 1 d . . . . .
I2 I 0.43794(11) 0.66126(8) 0.61892(7) 0.0574(4) Uani 1 1 d . . . . .
I3 I 0.28725(9) 0.70175(8) 0.42624(6) 0.0494(4) Uani 1 1 d . . . . .
I4 I 0.2143(3) 0.19148(16) 0.56147(16) 0.0677(10) Uani 0.5 1 d . . P A .
I5 I 0.3592(3) 0.17268(19) 0.76885(19) 0.0822(12) Uani 0.5 1 d . . P A .
O1 O 0.0559(16) 0.5299(16) 0.7960(10) 0.136(10) Uani 1 1 d . U . . .
O2 O 0.5675(11) 0.7534(9) 0.5894(8) 0.065(5) Uani 1 1 d . . . . .
O101 O 0.1143(12) 0.6125(9) 1.2502(9) 0.074(5) Uani 1 1 d . . . . .
N1 N 0.2890(9) 0.4777(8) 0.9795(7) 0.035(4) Uani 1 1 d . . . . .
N2 N 0.3271(11) 0.5140(9) 0.8945(8) 0.046(4) Uani 1 1 d . . . . .
N101 N 0.1709(15) 0.6917(12) 1.2056(8) 0.069(6) Uani 1 1 d . U . . .
C1 C 0.3788(14) 0.4904(13) 0.9949(10) 0.055(6) Uani 1 1 d . . . . .
H1 H 0.410179 0.449340 1.005624 0.066 Uiso 1 1 calc R U . . .
H2 H 0.389336 0.521911 1.029148 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4022(12) 0.5197(11) 0.9360(10) 0.046(5) Uani 1 1 d . . . . .
H3 H 0.419245 0.566246 0.941820 0.055 Uiso 1 1 calc R U . . .
H4 H 0.448751 0.494804 0.921250 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2662(13) 0.4907(9) 0.9226(9) 0.038(5) Uani 1 1 d . . . . .
C4 C 0.1784(13) 0.4792(12) 0.8907(9) 0.048(5) Uani 1 1 d . . . . .
H5 H 0.155359 0.438694 0.907168 0.058 Uiso 1 1 calc R U . . .
H6 H 0.181269 0.472231 0.846716 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1184(14) 0.5368(14) 0.8987(12) 0.063(7) Uani 1 1 d . . . . .
H7 H 0.145037 0.578821 0.889217 0.076 Uiso 1 1 calc R U . . .
H5B H 0.105541 0.538550 0.941330 0.076 Uiso 1 1 calc R U . . .
C6 C 0.0368(18) 0.5262(17) 0.8549(13) 0.083(9) Uani 1 1 d . U . . .
H8 H 0.012539 0.482677 0.862246 0.099 Uiso 1 1 calc R U . . .
H9 H -0.004853 0.560379 0.861900 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2395(13) 0.4488(9) 1.0261(9) 0.039(5) Uani 1 1 d . . . . .
H10 H 0.271132 0.411526 1.046451 0.047 Uiso 1 1 calc R U . . .
H11 H 0.185792 0.431503 1.005469 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2215(13) 0.4980(12) 1.0733(9) 0.046(5) Uani 1 1 d . . . . .
C12 C 0.2207(13) 0.5645(11) 1.0615(9) 0.044(5) Uani 1 1 d . . . . .
H12 H 0.235207 0.580054 1.023640 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1980(15) 0.6107(11) 1.1066(11) 0.056(6) Uani 1 1 d . . . . .
H13 H 0.198665 0.656758 1.099554 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1748(14) 0.5847(13) 1.1610(10) 0.055(6) Uani 1 1 d . . . . .
C15 C 0.1749(15) 0.5182(13) 1.1709(9) 0.055(6) Uani 1 1 d . . . . .
H14 H 0.160129 0.501372 1.208272 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1963(12) 0.4761(11) 1.1273(10) 0.045(5) Uani 1 1 d . . . . .
H15 H 0.193718 0.430161 1.134348 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3200(16) 0.5401(11) 0.8330(9) 0.051(6) Uani 1 1 d . . . . .
H16 H 0.350642 0.582306 0.833628 0.061 Uiso 1 1 calc R U . . .
H17 H 0.260120 0.549226 0.819195 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3533(11) 0.4952(9) 0.7880(8) 0.033(4) Uani 1 1 d . . . . .
C22 C 0.3515(14) 0.4251(11) 0.7936(10) 0.050(5) Uani 1 1 d . . . . .
H18 H 0.333975 0.406311 0.829290 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3742(14) 0.3847(12) 0.7496(8) 0.047(5) Uani 1 1 d . . . . .
H19 H 0.370673 0.338305 0.753655 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4027(12) 0.4125(10) 0.6984(8) 0.036(4) Uani 1 1 d . . . . .
C25 C 0.4039(12) 0.4798(11) 0.6920(9) 0.044(5) Uani 1 1 d . . . . .
H20 H 0.421724 0.498628 0.656382 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3804(13) 0.5185(11) 0.7350(9) 0.045(5) Uani 1 1 d . . . . .
H21 H 0.382303 0.564740 0.729170 0.054 Uiso 1 1 calc R U . . .
C101 C 0.1545(16) 0.6307(14) 1.2075(11) 0.058(6) Uani 1 1 d . . . . .
C102 C 0.1034(18) 0.6669(12) 1.2904(10) 0.060(7) Uani 1 1 d . . . . .
H22 H 0.137507 0.660615 1.330403 0.072 Uiso 1 1 calc R U . . .
H23 H 0.043764 0.671728 1.296860 0.072 Uiso 1 1 calc R U . . .
C103 C 0.133(2) 0.7265(17) 1.2578(14) 0.095(10) Uani 1 1 d . U . . .
H24 H 0.176020 0.751834 1.284135 0.115 Uiso 1 1 calc R U . . .
H25 H 0.086132 0.755795 1.242378 0.115 Uiso 1 1 calc R U . . .
C201 C 0.4263(16) 0.3650(14) 0.6502(11) 0.061(6) Uani 1 1 d . U . . .
O201 O 0.4573(11) 0.3940(9) 0.6027(8) 0.071(5) Uani 1 1 d . . . . .
C202 C 0.4708(18) 0.3362(16) 0.5644(13) 0.077(8) Uani 0.56(6) 1 d . . P A 1
H26 H 0.443415 0.343582 0.522380 0.092 Uiso 0.56(6) 1 calc R U P A 1
H27 H 0.531680 0.330038 0.562679 0.092 Uiso 0.56(6) 1 calc R U P A 1
C203 C 0.438(4) 0.281(2) 0.588(2) 0.057(14) Uani 0.56(6) 1 d . U P A 1
H30 H 0.482430 0.247597 0.599306 0.068 Uiso 0.56(6) 1 calc R U P A 1
H31 H 0.393898 0.261002 0.558567 0.068 Uiso 0.56(6) 1 calc R U P A 1
N201 N 0.402(3) 0.3047(15) 0.6443(19) 0.045(11) Uani 0.56(6) 1 d . U P A 1
C205 C 0.4708(18) 0.3362(16) 0.5644(13) 0.077(8) Uani 0.44(6) 1 d . . P A 2
H28 H 0.521948 0.340863 0.543812 0.092 Uiso 0.44(6) 1 calc R U P A 2
H29 H 0.421856 0.327558 0.533713 0.092 Uiso 0.44(6) 1 calc R U P A 2
C204 C 0.482(5) 0.278(3) 0.619(4) 0.08(2) Uani 0.44(6) 1 d . U P A 2
H32 H 0.449120 0.237971 0.606626 0.091 Uiso 0.44(6) 1 calc R U P A 2
H33 H 0.541797 0.265638 0.630121 0.091 Uiso 0.44(6) 1 calc R U P A 2
N202 N 0.450(3) 0.311(2) 0.6667(18) 0.039(13) Uani 0.44(6) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
I1 Hg1 I2 117.83(7) . .
I1 Hg1 I3 111.42(7) . .
I2 Hg1 I3 112.80(6) . .
I1 Hg1 I3 114.24(6) . 7_566
I2 Hg1 I3 107.91(6) . 7_566
I3 Hg1 I3 89.07(5) . 7_566
N201 Hg2 N101 107.9(9) . 6_565
N201 Hg2 I5 101.5(11) . .
N101 Hg2 I5 106.4(4) 6_565 .
N201 Hg2 I4 103.7(10) . .
N101 Hg2 I4 102.0(5) 6_565 .
I5 Hg2 I4 133.52(15) . .
Hg1 I3 Hg1 90.93(5) . 7_566
C101 O101 C102 110(2) . .
C3 N1 C1 110.2(16) . .
C3 N1 C10 129.7(16) . .
C1 N1 C10 120.0(16) . .
C3 N2 C2 110.2(17) . .
C3 N2 C20 126.7(19) . .
C2 N2 C20 122.5(18) . .
C101 N101 C103 109(2) . .
C101 N101 Hg2 137.9(18) . 6_566
C103 N101 Hg2 108.6(19) . 6_566
N1 C1 C2 102.1(16) . .
N1 C1 H1 111.4 . .
C2 C1 H1 111.4 . .
N1 C1 H2 111.4 . .
C2 C1 H2 111.4 . .
H1 C1 H2 109.2 . .
N2 C2 C1 104.0(17) . .
N2 C2 H3 111.0 . .
C1 C2 H3 111.0 . .
N2 C2 H4 111.0 . .
C1 C2 H4 111.0 . .
H3 C2 H4 109.0 . .
N1 C3 N2 113.3(18) . .
N1 C3 C4 123.8(18) . .
N2 C3 C4 122.8(18) . .
C3 C4 C5 112.9(18) . .
C3 C4 H5 109.0 . .
C5 C4 H5 109.0 . .
C3 C4 H6 109.0 . .
C5 C4 H6 109.0 . .
H5 C4 H6 107.8 . .
C4 C5 C6 108(2) . .
C4 C5 H7 110.0 . .
C6 C5 H7 110.0 . .
C4 C5 H5B 110.0 . .
C6 C5 H5B 110.0 . .
H7 C5 H5B 108.4 . .
O1 C6 C5 108(3) . .
O1 C6 H8 110.0 . .
C5 C6 H8 110.0 . .
O1 C6 H9 110.0 . .
C5 C6 H9 110.0 . .
H8 C6 H9 108.4 . .
N1 C10 C11 112.3(16) . .
N1 C10 H10 109.1 . .
C11 C10 H10 109.1 . .
N1 C10 H11 109.1 . .
C11 C10 H11 109.1 . .
H10 C10 H11 107.9 . .
C12 C11 C16 119(2) . .
C12 C11 C10 121.5(18) . .
C16 C11 C10 119(2) . .
C11 C12 C13 120(2) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C14 C13 C12 117(2) . .
C14 C13 H13 121.3 . .
C12 C13 H13 121.3 . .
C15 C14 C13 121(2) . .
C15 C14 C101 121(2) . .
C13 C14 C101 118(2) . .
C16 C15 C14 120(2) . .
C16 C15 H14 119.9 . .
C14 C15 H14 119.9 . .
C15 C16 C11 122(2) . .
C15 C16 H15 118.9 . .
C11 C16 H15 118.9 . .
N2 C20 C21 114.0(18) . .
N2 C20 H16 108.8 . .
C21 C20 H16 108.8 . .
N2 C20 H17 108.8 . .
C21 C20 H17 108.8 . .
H16 C20 H17 107.6 . .
C26 C21 C22 115.3(19) . .
C26 C21 C20 121.9(18) . .
C22 C21 C20 122.5(18) . .
C23 C22 C21 122(2) . .
C23 C22 H18 118.9 . .
C21 C22 H18 118.9 . .
C22 C23 C24 119(2) . .
C22 C23 H19 120.7 . .
C24 C23 H19 120.7 . .
C25 C24 C23 119.9(19) . .
C25 C24 C201 123.6(19) . .
C23 C24 C201 116(2) . .
C26 C25 C24 121(2) . .
C26 C25 H20 119.7 . .
C24 C25 H20 119.7 . .
C25 C26 C21 123(2) . .
C25 C26 H21 118.3 . .
C21 C26 H21 118.3 . .
O101 C101 N101 116(2) . .
O101 C101 C14 121(2) . .
N101 C101 C14 123(2) . .
O101 C102 C103 104.6(19) . .
O101 C102 H22 110.8 . .
C103 C102 H22 110.8 . .
O101 C102 H23 110.8 . .
C103 C102 H23 110.8 . .
H22 C102 H23 108.9 . .
C102 C103 N101 99(2) . .
C102 C103 H24 111.9 . .
N101 C103 H24 111.9 . .
C102 C103 H25 111.9 . .
N101 C103 H25 111.9 . .
H24 C103 H25 109.6 . .
N202 C201 O201 120(3) . .
N201 C201 O201 118(2) . .
N202 C201 C24 118(3) . .
N201 C201 C24 125(2) . .
O201 C201 C24 114(2) . .
C201 O201 C205 101(2) . .
C201 O201 C202 101(2) . .
C203 C202 O201 110(3) . .
C203 C202 H26 109.6 . .
O201 C202 H26 109.6 . .
C203 C202 H27 109.6 . .
O201 C202 H27 109.6 . .
H26 C202 H27 108.2 . .
C202 C203 N201 105(3) . .
C202 C203 H30 110.8 . .
N201 C203 H30 110.8 . .
C202 C203 H31 110.8 . .
N201 C203 H31 110.8 . .
H30 C203 H31 108.9 . .
C201 N201 C203 104(3) . .
C201 N201 Hg2 140(2) . .
C203 N201 Hg2 112(3) . .
O201 C205 C204 99(3) . .
O201 C205 H28 111.9 . .
C204 C205 H28 111.9 . .
O201 C205 H29 111.9 . .
C204 C205 H29 111.9 . .
H28 C205 H29 109.6 . .
N202 C204 C205 100(4) . .
N202 C204 H32 111.7 . .
C205 C204 H32 111.7 . .
N202 C204 H33 111.7 . .
C205 C204 H33 111.7 . .
H32 C204 H33 109.4 . .
C201 N202 C204 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 I1 2.687(2) .
Hg1 I2 2.7278(19) .
Hg1 I3 2.9232(18) .
Hg1 I3 2.933(2) 7_566
Hg2 N201 2.46(4) .
Hg2 N101 2.60(3) 6_565
Hg2 I5 2.652(4) .
Hg2 I4 2.677(4) .
O1 C6 1.38(3) .
O101 C101 1.26(3) .
O101 C102 1.44(3) .
N1 C3 1.29(2) .
N1 C1 1.46(3) .
N1 C10 1.50(2) .
N2 C3 1.31(3) .
N2 C2 1.43(3) .
N2 C20 1.45(3) .
N101 C101 1.27(3) .
N101 C103 1.54(3) .
C1 C2 1.52(3) .
C1 H1 0.9900 .
C1 H2 0.9900 .
C2 H3 0.9900 .
C2 H4 0.9900 .
C3 C4 1.52(3) .
C4 C5 1.54(3) .
C4 H5 0.9900 .
C4 H6 0.9900 .
C5 C6 1.55(3) .
C5 H7 0.9900 .
C5 H5B 0.9900 .
C6 H8 0.9900 .
C6 H9 0.9900 .
C10 C11 1.50(3) .
C10 H10 0.9900 .
C10 H11 0.9900 .
C11 C12 1.38(3) .
C11 C16 1.38(3) .
C12 C13 1.45(3) .
C12 H12 0.9500 .
C13 C14 1.41(3) .
C13 H13 0.9500 .
C14 C15 1.37(3) .
C14 C101 1.46(3) .
C15 C16 1.36(3) .
C15 H14 0.9500 .
C16 H15 0.9500 .
C20 C21 1.50(3) .
C20 H16 0.9900 .
C20 H17 0.9900 .
C21 C26 1.38(3) .
C21 C22 1.43(3) .
C22 C23 1.36(3) .
C22 H18 0.9500 .
C23 C24 1.39(3) .
C23 H19 0.9500 .
C24 C25 1.38(3) .
C24 C201 1.52(3) .
C25 C26 1.33(3) .
C25 H20 0.9500 .
C26 H21 0.9500 .
C102 C103 1.52(4) .
C102 H22 0.9900 .
C102 H23 0.9900 .
C103 H24 0.9900 .
C103 H25 0.9900 .
C201 N202 1.21(5) .
C201 N201 1.29(4) .
C201 O201 1.35(3) .
O201 C205 1.48(3) .
O201 C202 1.48(3) .
C202 C203 1.38(5) .
C202 H26 0.9900 .
C202 H27 0.9900 .
C203 N201 1.51(5) .
C203 H30 0.9900 .
C203 H31 0.9900 .
C205 C204 1.69(8) .
C205 H28 0.9900 .
C205 H29 0.9900 .
C204 N202 1.40(8) .
C204 H32 0.9900 .
C204 H33 0.9900 .
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
_geom_torsion_site_symmetry_1
C3 N1 C1 C2 5(2) .
C10 N1 C1 C2 -179.3(17) .
C3 N2 C2 C1 4(2) .
C20 N2 C2 C1 176.1(19) .
N1 C1 C2 N2 -5(2) .
C1 N1 C3 N2 -3(3) .
C10 N1 C3 N2 -177.9(18) .
C1 N1 C3 C4 176(2) .
C10 N1 C3 C4 1(3) .
C2 N2 C3 N1 -1(2) .
C20 N2 C3 N1 -172.6(19) .
C2 N2 C3 C4 179.8(19) .
C20 N2 C3 C4 8(3) .
N1 C3 C4 C5 85(3) .
N2 C3 C4 C5 -96(2) .
C3 C4 C5 C6 169(2) .
C4 C5 C6 O1 -65(3) .
C3 N1 C10 C11 -110(2) .
C1 N1 C10 C11 75(2) .
N1 C10 C11 C12 24(3) .
N1 C10 C11 C16 -163.3(18) .
C16 C11 C12 C13 3(3) .
C10 C11 C12 C13 176(2) .
C11 C12 C13 C14 -2(3) .
C12 C13 C14 C15 1(4) .
C12 C13 C14 C101 178(2) .
C13 C14 C15 C16 -1(4) .
C101 C14 C15 C16 -178(2) .
C14 C15 C16 C11 3(4) .
C12 C11 C16 C15 -4(3) .
C10 C11 C16 C15 -177(2) .
C3 N2 C20 C21 -106(2) .
C2 N2 C20 C21 84(3) .
N2 C20 C21 C26 -155.8(19) .
N2 C20 C21 C22 31(3) .
C26 C21 C22 C23 -1(3) .
C20 C21 C22 C23 173(2) .
C21 C22 C23 C24 2(3) .
C22 C23 C24 C25 -3(3) .
C22 C23 C24 C201 -179(2) .
C23 C24 C25 C26 2(3) .
C201 C24 C25 C26 178(2) .
C24 C25 C26 C21 0(3) .
C22 C21 C26 C25 0(3) .
C20 C21 C26 C25 -174(2) .
C102 O101 C101 N101 -5(3) .
C102 O101 C101 C14 179(2) .
C103 N101 C101 O101 -1(3) .
Hg2 N101 C101 O101 150.1(19) 6_566
C103 N101 C101 C14 174(2) .
Hg2 N101 C101 C14 -34(4) 6_566
C15 C14 C101 O101 -20(4) .
C13 C14 C101 O101 162(2) .
C15 C14 C101 N101 164(3) .
C13 C14 C101 N101 -13(4) .
C101 O101 C102 C103 9(3) .
O101 C102 C103 N101 -9(3) .
C101 N101 C103 C102 6(3) .
Hg2 N101 C103 C102 -153.7(18) 6_566
C25 C24 C201 N202 156(4) .
C23 C24 C201 N202 -28(4) .
C25 C24 C201 N201 -156(3) .
C23 C24 C201 N201 20(4) .
C25 C24 C201 O201 7(3) .
C23 C24 C201 O201 -177(2) .
N202 C201 O201 C205 33(4) .
C24 C201 O201 C205 -178(2) .
N201 C201 O201 C202 -14(4) .
C24 C201 O201 C202 -178(2) .
C201 O201 C202 C203 7(4) .
O201 C202 C203 N201 0(5) .
O201 C201 N201 C203 14(5) .
C24 C201 N201 C203 177(3) .
O201 C201 N201 Hg2 -139(4) .
C24 C201 N201 Hg2 23(7) .
C202 C203 N201 C201 -8(5) .
C202 C203 N201 Hg2 154(3) .
C201 O201 C205 C204 -25(4) .
O201 C205 C204 N202 16(5) .
O201 C201 N202 C204 -23(6) .
C24 C201 N202 C204 -170(4) .
C205 C204 N202 C201 2(6) .
