#------------------------------------------------------------------------------
#$Date: 2018-11-22 10:36:32 +0100 (jue 22 de nov de 2018) $
#$Revision: 212110 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/99/7219921.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_7219921
loop_
_publ_author_name
'liu, qingxiang'
'Wei, Qing'
'Liu, Rui'
'Zhao, Xiao-Jun'
'Zhao, Zhi-Xiang'
_publ_section_title
;
 NHC Macrometallocycles of Mercury(II) and Silver(I): Synthesis,
 Structural Studies and Recognition of Hg(II) Complex 4 for Silver ion
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14340J
_journal_year                    2015
_chemical_formula_sum            'C80 H68 Cl Hg2 I3 N12 O4'
_chemical_formula_weight         2078.795
_space_group_IT_number           13
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             13-04-25
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 116.426(7)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   11.563(2)
_cell_length_b                   15.735(3)
_cell_length_c                   23.079(4)
_cell_volume                     3760.3(12)
_refine_ls_R_factor_all          0.036
_cod_data_source_file            c4ra14340j2.cif
_cod_data_source_block           n130425a
_cod_depositor_comments
;
 Changing the data item names _geom_angle_atom_site_symbol_1,
 _geom_angle_atom_site_symbol_2, _geom_angle_atom_site_symbol_3,
 _geom_bond_atom_site_symbol_1, _geom_bond_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_1, _geom_torsion_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_3, _geom_torsion_atom_site_symbol_4 to
 _geom_angle_atom_site_label_1, _geom_angle_atom_site_label_2,
 _geom_angle_atom_site_label_3, _geom_bond_atom_site_label_1,
 _geom_bond_atom_site_label_2, _geom_torsion_atom_site_label_1,
 _geom_torsion_atom_site_label_2, _geom_torsion_atom_site_label_3,
 _geom_torsion_atom_site_label_4.

 Antanas Vaitkus,
 2017-01-29

2018-11-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C160 H136 Cl2 Hg4 I6 N24 O8'
_cod_original_formula_weight         4157.590
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_Hall     -P_2yc
_cod_database_code               7219921
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, 0.500-z'
3 '-x, -y, -z'
4 'x, -y, 0.500+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Hg1 Hg 0.6274(0) 0.7556(0) 0.8791(0) 1.000 4 g 1 d Uani 0.04168(7)
I1 I 0.8863(0) 0.7987(0) 0.8758(0) 1.000 4 g ? d Uani 0.05263(10)
I2 I 0.0000 0.2832(0) 0.7500 1.000 2 e ? d Uani 0.05427(13)
Cl1 Cl 0.5000 0.6877(1) 0.7500 1.000 2 f ? d Uani 0.0461(4)
O1 O 0.6019(3) 0.7423(2) 1.0178(1) 1.000 4 g ? d Uani 0.0515(9)
O2 O 0.3846(3) 0.7734(2) 0.9226(1) 1.000 4 g ? d Uani 0.0517(8)
N1 N 0.4263(5) 0.4753(3) 0.8026(2) 1.000 4 g ? d Uani 0.0684(13)
N2 N 0.7273(3) 0.5715(2) 0.9257(2) 1.000 4 g ? d Uani 0.0384(8)
N3 N 0.8082(3) 0.6629(2) 1.0035(2) 1.000 4 g ? d Uani 0.0364(8)
N4 N 0.3736(3) 0.8539(2) 0.8115(2) 1.000 4 g ? d Uani 0.0382(8)
N5 N 0.5331(4) 0.9422(2) 0.8408(2) 1.000 4 g ? d Uani 0.0426(9)
N6 N 0.6241(5) 0.9680(4) 0.9701(2) 1.000 4 g ? d Uani 0.0924(18)
C1 C 0.5080(5) 0.5157(3) 0.8574(2) 1.000 4 g ? d Uani 0.0464(11)
C2 C 0.3042(6) 0.4623(4) 0.7935(3) 1.000 4 g ? d Uani 0.0735(16)
H2 H 0.2462 0.4350 0.7561 1.000 4 g ? calc Uiso 0.08800
C3 C 0.2644(7) 0.4876(5) 0.8367(4) 1.000 4 g ? d Uani 0.097(2)
H3 H 0.1797 0.4776 0.8293 1.000 4 g ? calc Uiso 0.11700
C4 C 0.3462(8) 0.5276(5) 0.8911(4) 1.000 4 g ? d Uani 0.103(2)
H4 H 0.3182 0.5449 0.9213 1.000 4 g ? calc Uiso 0.12400
C5 C 0.4719(6) 0.5428(4) 0.9020(3) 1.000 4 g ? d Uani 0.0723(16)
H5 H 0.5297 0.5709 0.9391 1.000 4 g ? calc Uiso 0.08700
C6 C 0.6416(4) 0.5326(3) 0.8634(2) 1.000 4 g ? d Uani 0.0442(11)
H6A H 0.6792 0.4794 0.8588 1.000 4 g ? calc Uiso 0.05300
H6B H 0.6349 0.5700 0.8287 1.000 4 g ? calc Uiso 0.05300
C7 C 0.8105(4) 0.5266(3) 0.9808(2) 1.000 4 g ? d Uani 0.0414(10)
C8 C 0.8606(4) 0.5850(3) 1.0298(2) 1.000 4 g ? d Uani 0.0391(10)
C9 C 0.9508(4) 0.5627(3) 1.0918(2) 1.000 4 g ? d Uani 0.0523(12)
H9 H 0.9859 0.6024 1.1251 1.000 4 g ? calc Uiso 0.06300
C10 C 0.9851(5) 0.4777(4) 1.1010(3) 1.000 4 g ? d Uani 0.0625(15)
H10 H 1.0454 0.4597 1.1416 1.000 4 g ? calc Uiso 0.07500
C11 C 0.9325(5) 0.4186(3) 1.0515(3) 1.000 4 g ? d Uani 0.0664(15)
H11 H 0.9575 0.3620 1.0602 1.000 4 g ? calc Uiso 0.08000
C12 C 0.8445(5) 0.4411(3) 0.9900(3) 1.000 4 g ? d Uani 0.0558(13)
H12 H 0.8099 0.4017 0.9566 1.000 4 g ? calc Uiso 0.06700
C13 C 0.7255(4) 0.6536(3) 0.9402(2) 1.000 4 g ? d Uani 0.0350(9)
C14 C 0.8211(4) 0.7398(3) 1.0420(2) 1.000 4 g ? d Uani 0.0443(11)
H14A H 0.8049 0.7896 1.0147 1.000 4 g ? calc Uiso 0.05300
H14B H 0.9085 0.7437 1.0764 1.000 4 g ? calc Uiso 0.05300
C15 C 0.7277(4) 0.7379(3) 1.0707(2) 1.000 4 g ? d Uani 0.0482(12)
H15A H 0.7376 0.6858 1.0949 1.000 4 g ? calc Uiso 0.05800
H15B H 0.7423 0.7858 1.0996 1.000 4 g ? calc Uiso 0.05800
C16 C 0.5013(4) 0.7459(3) 1.0334(2) 1.000 4 g ? d Uani 0.0417(11)
C17 C 0.3798(4) 0.7677(3) 0.9806(2) 1.000 4 g ? d Uani 0.0415(11)
C18 C 0.2751(4) 0.7788(3) 0.9906(2) 1.000 4 g ? d Uani 0.0445(11)
H18 H 0.1975 0.7947 0.9562 1.000 4 g ? calc Uiso 0.05300
C19 C 0.2803(4) 0.7667(3) 1.0528(2) 1.000 4 g ? d Uani 0.0417(10)
C20 C 0.1745(5) 0.7806(4) 1.0663(2) 1.000 4 g ? d Uani 0.0565(13)
H20 H 0.0982 0.8021 1.0339 1.000 4 g ? calc Uiso 0.06800
C21 C 0.1811(5) 0.7634(4) 1.1257(2) 1.000 4 g ? d Uani 0.0608(15)
H21 H 0.1108 0.7743 1.1339 1.000 4 g ? calc Uiso 0.07300
C22 C 0.2944(6) 0.7294(4) 1.1737(3) 1.000 4 g ? d Uani 0.0630(15)
H22 H 0.2972 0.7140 1.2132 1.000 4 g ? calc Uiso 0.07600
C23 C 0.4000(5) 0.7184(4) 1.1640(2) 1.000 4 g ? d Uani 0.0573(13)
H23 H 0.4753 0.6974 1.1974 1.000 4 g ? calc Uiso 0.06900
C24 C 0.3980(5) 0.7385(3) 1.1037(2) 1.000 4 g ? d Uani 0.0422(11)
C25 C 0.5076(5) 0.7296(3) 1.0928(2) 1.000 4 g ? d Uani 0.0459(11)
H25 H 0.5855 0.7124 1.1264 1.000 4 g ? calc Uiso 0.05500
C26 C 0.2655(4) 0.7794(3) 0.8661(2) 1.000 4 g ? d Uani 0.0476(11)
H26A H 0.2210 0.8315 0.8662 1.000 4 g ? calc Uiso 0.05700
H26B H 0.2103 0.7316 0.8632 1.000 4 g ? calc Uiso 0.05700
C27 C 0.3000(4) 0.7787(3) 0.8103(2) 1.000 4 g ? d Uani 0.0436(11)
H27A H 0.3504 0.7283 0.8129 1.000 4 g ? calc Uiso 0.05200
H27B H 0.2216 0.7767 0.7699 1.000 4 g ? calc Uiso 0.05200
C28 C 0.5022(4) 0.8597(3) 0.8409(2) 1.000 4 g ? d Uani 0.0382(10)
C29 C 0.4216(5) 0.9906(3) 0.8124(2) 1.000 4 g ? d Uani 0.0467(11)
C30 C 0.3197(5) 0.9348(3) 0.7927(2) 1.000 4 g ? d Uani 0.0453(11)
C31 C 0.1920(5) 0.9615(3) 0.7601(2) 1.000 4 g ? d Uani 0.0550(13)
H31 H 0.1233 0.9234 0.7453 1.000 4 g ? calc Uiso 0.06600
C32 C 0.1738(6) 1.0475(4) 0.7511(2) 1.000 4 g ? d Uani 0.0665(15)
H32 H 0.0899 1.0683 0.7300 1.000 4 g ? calc Uiso 0.08000
C33 C 0.2743(6) 1.1036(4) 0.7721(3) 1.000 4 g ? d Uani 0.0747(17)
H33 H 0.2562 1.1614 0.7656 1.000 4 g ? calc Uiso 0.09000
C34 C 0.4014(6) 1.0781(3) 0.8025(3) 1.000 4 g ? d Uani 0.0665(15)
H34 H 0.4694 1.1165 0.8157 1.000 4 g ? calc Uiso 0.08000
C35 C 0.6632(5) 0.9769(3) 0.8752(2) 1.000 4 g ? d Uani 0.0532(12)
H35A H 0.6645 1.0343 0.8602 1.000 4 g ? calc Uiso 0.06400
H35B H 0.7224 0.9429 0.8656 1.000 4 g ? calc Uiso 0.06400
C36 C 0.7084(5) 0.9782(3) 0.9478(2) 1.000 4 g ? d Uani 0.0482(11)
C37 C 0.6681(7) 0.9693(6) 1.0360(3) 1.000 4 g ? d Uani 0.104(2)
H37 H 0.6093 0.9619 1.0529 1.000 4 g ? calc Uiso 0.12500
C38 C 0.7943(7) 0.9808(5) 1.0771(3) 1.000 4 g ? d Uani 0.0854(19)
H38 H 0.8214 0.9832 1.1215 1.000 4 g ? calc Uiso 0.10300
C39 C 0.8783(7) 0.9884(5) 1.0532(3) 1.000 4 g ? d Uani 0.101(2)
H39 H 0.9659 0.9934 1.0809 1.000 4 g ? calc Uiso 0.12100
C40 C 0.8362(6) 0.9890(5) 0.9876(3) 1.000 4 g ? d Uani 0.087(2)
H40 H 0.8945 0.9966 0.9704 1.000 4 g ? calc Uiso 0.10400
loop_
_atom_type_symbol
_atom_type_radius_bond
Hg 1.200
I 1.200
Cl 1.200
O 1.200
N 1.200
C 1.200
H 1.200
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
_geom_angle_publ_flag
C13 Hg1 C28 . 160.20(15) no
C13 Hg1 Cl1 . 106.61(11) no
C28 Hg1 Cl1 . 85.11(11) no
C13 Hg1 I1 . 86.83(11) no
C28 Hg1 I1 . 108.10(12) no
Cl1 Hg1 I1 . 96.33(1) no
Hg1 Cl1 Hg1 2_656 136.46(6) no
C16 O1 C15 . 116.2(4) no
C17 O2 C26 . 117.4(3) no
C2 N1 C1 . 117.7(5) no
C13 N2 C7 . 110.0(3) no
C13 N2 C6 . 124.7(3) no
C7 N2 C6 . 124.8(4) no
C13 N3 C8 . 109.9(3) no
C13 N3 C14 . 125.1(3) no
C8 N3 C14 . 123.9(3) no
C28 N4 C30 . 109.7(4) no
C28 N4 C27 . 125.3(4) no
C30 N4 C27 . 124.0(4) no
C28 N5 C29 . 109.9(4) no
C28 N5 C35 . 124.7(4) no
C29 N5 C35 . 124.6(4) no
C36 N6 C37 . 117.7(6) no
C5 C1 N1 . 122.7(5) no
C5 C1 C6 . 121.8(4) no
N1 C1 C6 . 115.4(4) no
C3 C2 N1 . 121.7(6) no
C3 C2 H2 . 119.20 no
N1 C2 H2 . 119.20 no
C2 C3 C4 . 120.3(7) no
C2 C3 H3 . 119.80 no
C4 C3 H3 . 119.80 no
C3 C4 C5 . 119.8(6) no
C3 C4 H4 . 120.10 no
C5 C4 H4 . 120.10 no
C1 C5 C4 . 117.8(6) no
C1 C5 H5 . 121.10 no
C4 C5 H5 . 121.10 no
N2 C6 C1 . 112.3(4) no
N2 C6 H6A . 109.10 no
C1 C6 H6A . 109.10 no
N2 C6 H6B . 109.10 no
C1 C6 H6B . 109.10 no
H6A C6 H6B . 107.90 no
C8 C7 C12 . 122.4(4) no
C8 C7 N2 . 106.2(4) no
C12 C7 N2 . 131.4(4) no
C7 C8 N3 . 106.9(3) no
C7 C8 C9 . 121.9(4) no
N3 C8 C9 . 131.1(4) no
C10 C9 C8 . 115.7(5) no
C10 C9 H9 . 122.10 no
C8 C9 H9 . 122.10 no
C9 C10 C11 . 122.2(5) no
C9 C10 H10 . 118.90 no
C11 C10 H10 . 118.90 no
C12 C11 C10 . 121.9(5) no
C12 C11 H11 . 119.00 no
C10 C11 H11 . 119.00 no
C11 C12 C7 . 115.8(5) no
C11 C12 H12 . 122.10 no
C7 C12 H12 . 122.10 no
N2 C13 N3 . 107.0(3) no
N2 C13 Hg1 . 129.3(3) no
N3 C13 Hg1 . 123.6(3) no
N3 C14 C15 . 110.5(4) no
N3 C14 H14A . 109.50 no
C15 C14 H14A . 109.50 no
N3 C14 H14B . 109.50 no
C15 C14 H14B . 109.50 no
H14A C14 H14B . 108.10 no
O1 C15 C14 . 106.5(4) no
O1 C15 H15A . 110.40 no
C14 C15 H15A . 110.40 no
O1 C15 H15B . 110.40 no
C14 C15 H15B . 110.40 no
H15A C15 H15B . 108.60 no
C25 C16 O1 . 126.0(4) no
C25 C16 C17 . 119.5(4) no
O1 C16 C17 . 114.5(4) no
C18 C17 O2 . 126.4(4) no
C18 C17 C16 . 120.3(4) no
O2 C17 C16 . 113.3(4) no
C17 C18 C19 . 121.3(4) no
C17 C18 H18 . 119.30 no
C19 C18 H18 . 119.30 no
C20 C19 C24 . 118.3(4) no
C20 C19 C18 . 123.5(4) no
C24 C19 C18 . 118.2(4) no
C21 C20 C19 . 121.7(5) no
C21 C20 H20 . 119.20 no
C19 C20 H20 . 119.20 no
C20 C21 C22 . 119.2(5) no
C20 C21 H21 . 120.40 no
C22 C21 H21 . 120.40 no
C23 C22 C21 . 121.2(5) no
C23 C22 H22 . 119.40 no
C21 C22 H22 . 119.40 no
C22 C23 C24 . 121.0(5) no
C22 C23 H23 . 119.50 no
C24 C23 H23 . 119.50 no
C25 C24 C19 . 119.5(4) no
C25 C24 C23 . 122.2(4) no
C19 C24 C23 . 118.3(5) no
C16 C25 C24 . 120.9(4) no
C16 C25 H25 . 119.60 no
C24 C25 H25 . 119.60 no
O2 C26 C27 . 105.5(4) no
O2 C26 H26A . 110.60 no
C27 C26 H26A . 110.60 no
O2 C26 H26B . 110.60 no
C27 C26 H26B . 110.60 no
H26A C26 H26B . 108.80 no
N4 C27 C26 . 110.8(4) no
N4 C27 H27A . 109.50 no
C26 C27 H27A . 109.50 no
N4 C27 H27B . 109.50 no
C26 C27 H27B . 109.50 no
H27A C27 H27B . 108.10 no
N4 C28 N5 . 107.5(4) no
N4 C28 Hg1 . 124.2(3) no
N5 C28 Hg1 . 128.2(3) no
C30 C29 N5 . 106.5(4) no
C30 C29 C34 . 121.3(5) no
N5 C29 C34 . 132.2(5) no
C29 C30 C31 . 122.2(5) no
C29 C30 N4 . 106.3(4) no
C31 C30 N4 . 131.5(5) no
C32 C31 C30 . 115.8(5) no
C32 C31 H31 . 122.10 no
C30 C31 H31 . 122.10 no
C33 C32 C31 . 122.3(5) no
C33 C32 H32 . 118.80 no
C31 C32 H32 . 118.80 no
C32 C33 C34 . 122.6(5) no
C32 C33 H33 . 118.70 no
C34 C33 H33 . 118.70 no
C33 C34 C29 . 115.7(6) no
C33 C34 H34 . 122.20 no
C29 C34 H34 . 122.20 no
N5 C35 C36 . 111.8(4) no
N5 C35 H35A . 109.30 no
C36 C35 H35A . 109.30 no
N5 C35 H35B . 109.30 no
C36 C35 H35B . 109.30 no
H35A C35 H35B . 107.90 no
N6 C36 C40 . 121.9(5) no
N6 C36 C35 . 119.1(5) no
C40 C36 C35 . 119.0(5) no
C38 C37 N6 . 122.1(6) no
C38 C37 H37 . 118.90 no
N6 C37 H37 . 118.90 no
C39 C38 C37 . 118.9(6) no
C39 C38 H38 . 120.50 no
C37 C38 H38 . 120.50 no
C38 C39 C40 . 119.9(6) no
C38 C39 H39 . 120.10 no
C40 C39 H39 . 120.10 no
C36 C40 C39 . 119.5(6) no
C36 C40 H40 . 120.30 no
C39 C40 H40 . 120.30 no
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 C13 . 2.103(4) no
Hg1 C28 . 2.103(4) no
Hg1 Cl1 . 2.8784(8) no
Hg1 I1 . 3.1032(6) no
Cl1 Hg1 2_656 2.8784(8) no
O1 C16 . 1.364(6) no
O1 C15 . 1.425(5) no
O2 C17 . 1.368(5) no
O2 C26 . 1.417(5) no
N1 C2 . 1.347(7) no
N1 C1 . 1.353(6) no
N2 C13 . 1.338(5) no
N2 C7 . 1.396(5) no
N2 C6 . 1.468(5) no
N3 C13 . 1.352(5) no
N3 C8 . 1.382(5) no
N3 C14 . 1.469(5) no
N4 C28 . 1.335(5) no
N4 C30 . 1.399(5) no
N4 C27 . 1.451(6) no
N5 C28 . 1.345(5) no
N5 C29 . 1.386(6) no
N5 C35 . 1.460(6) no
N6 C36 . 1.300(7) no
N6 C37 . 1.371(8) no
C1 C5 . 1.341(7) no
C1 C6 . 1.512(6) no
C2 C3 . 1.331(9) no
C2 H2 . 0.9300 no
C3 C4 . 1.344(10) no
C3 H3 . 0.9300 no
C4 C5 . 1.381(9) no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 H6A . 0.9700 no
C6 H6B . 0.9700 no
C7 C8 . 1.371(6) no
C7 C12 . 1.390(6) no
C8 C9 . 1.389(6) no
C9 C10 . 1.384(7) no
C9 H9 . 0.9300 no
C10 C11 . 1.385(7) no
C10 H10 . 0.9300 no
C11 C12 . 1.376(7) no
C11 H11 . 0.9300 no
C12 H12 . 0.9300 no
C14 C15 . 1.497(7) no
C14 H14A . 0.9700 no
C14 H14B . 0.9700 no
C15 H15A . 0.9700 no
C15 H15B . 0.9700 no
C16 C25 . 1.363(6) no
C16 C17 . 1.432(6) no
C17 C18 . 1.341(6) no
C18 C19 . 1.423(6) no
C18 H18 . 0.9300 no
C19 C20 . 1.407(7) no
C19 C24 . 1.416(6) no
C20 C21 . 1.365(7) no
C20 H20 . 0.9300 no
C21 C22 . 1.393(8) no
C21 H21 . 0.9300 no
C22 C23 . 1.347(7) no
C22 H22 . 0.9300 no
C23 C24 . 1.417(7) no
C23 H23 . 0.9300 no
C24 C25 . 1.406(7) no
C25 H25 . 0.9300 no
C26 C27 . 1.506(6) no
C26 H26A . 0.9700 no
C26 H26B . 0.9700 no
C27 H27A . 0.9700 no
C27 H27B . 0.9700 no
C29 C30 . 1.375(7) no
C29 C34 . 1.397(7) no
C30 C31 . 1.391(6) no
C31 C32 . 1.370(7) no
C31 H31 . 0.9300 no
C32 C33 . 1.365(8) no
C32 H32 . 0.9300 no
C33 C34 . 1.377(8) no
C33 H33 . 0.9300 no
C34 H34 . 0.9300 no
C35 C36 . 1.515(6) no
C35 H35A . 0.9700 no
C35 H35B . 0.9700 no
C36 C40 . 1.360(7) no
C37 C38 . 1.353(9) no
C37 H37 . 0.9300 no
C38 C39 . 1.318(9) no
C38 H38 . 0.9300 no
C39 C40 . 1.369(8) no
C39 H39 . 0.9300 no
C40 H40 . 0.9300 no
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_4
_geom_torsion
_geom_torsion_publ_flag
C13 Hg1 Cl1 Hg1 2_656 -167.47(11) no
C28 Hg1 Cl1 Hg1 2_656 28.80(12) no
I1 Hg1 Cl1 Hg1 2_656 -78.91(1) no
C2 N1 C1 C5 . 0.0(8) no
C2 N1 C1 C6 . -177.0(5) no
C1 N1 C2 C3 . -0.4(9) no
N1 C2 C3 C4 . 0.3(11) no
C2 C3 C4 C5 . 0.3(12) no
N1 C1 C5 C4 . 0.6(9) no
C6 C1 C5 C4 . 177.3(6) no
C3 C4 C5 C1 . -0.7(11) no
C13 N2 C6 C1 . -78.5(5) no
C7 N2 C6 C1 . 93.1(5) no
C5 C1 C6 N2 . 6.8(6) no
N1 C1 C6 N2 . -176.3(4) no
C13 N2 C7 C8 . -0.3(5) no
C6 N2 C7 C8 . -172.9(4) no
C13 N2 C7 C12 . -179.7(5) no
C6 N2 C7 C12 . 7.7(7) no
C12 C7 C8 N3 . 178.9(4) no
N2 C7 C8 N3 . -0.6(5) no
C12 C7 C8 C9 . 1.3(7) no
N2 C7 C8 C9 . -178.2(4) no
C13 N3 C8 C7 . 1.3(5) no
C14 N3 C8 C7 . 170.0(4) no
C13 N3 C8 C9 . 178.6(4) no
C14 N3 C8 C9 . -12.7(7) no
C7 C8 C9 C10 . -1.0(7) no
N3 C8 C9 C10 . -177.9(4) no
C8 C9 C10 C11 . -0.2(7) no
C9 C10 C11 C12 . 1.1(8) no
C10 C11 C12 C7 . -0.8(8) no
C8 C7 C12 C11 . -0.4(7) no
N2 C7 C12 C11 . 179.0(5) no
C7 N2 C13 N3 . 1.1(4) no
C6 N2 C13 N3 . 173.7(4) no
C7 N2 C13 Hg1 . 177.1(3) no
C6 N2 C13 Hg1 . -10.3(6) no
C8 N3 C13 N2 . -1.5(4) no
C14 N3 C13 N2 . -170.0(4) no
C8 N3 C13 Hg1 . -177.8(3) no
C14 N3 C13 Hg1 . 13.6(5) no
C28 Hg1 C13 N2 . 121.4(5) no
Cl1 Hg1 C13 N2 . -3.1(4) no
I1 Hg1 C13 N2 . -98.8(4) no
C28 Hg1 C13 N3 . -63.2(6) no
Cl1 Hg1 C13 N3 . 172.3(3) no
I1 Hg1 C13 N3 . 76.7(3) no
C13 N3 C14 C15 . 87.9(5) no
C8 N3 C14 C15 . -79.1(5) no
C16 O1 C15 C14 . -176.7(4) no
N3 C14 C15 O1 . -65.9(5) no
C15 O1 C16 C25 . -13.1(6) no
C15 O1 C16 C17 . 167.8(4) no
C26 O2 C17 C18 . -9.8(7) no
C26 O2 C17 C16 . 168.9(4) no
C25 C16 C17 C18 . 5.4(7) no
O1 C16 C17 C18 . -175.5(4) no
C25 C16 C17 O2 . -173.4(4) no
O1 C16 C17 O2 . 5.7(6) no
O2 C17 C18 C19 . 176.5(4) no
C16 C17 C18 C19 . -2.1(7) no
C17 C18 C19 C20 . 177.5(5) no
C17 C18 C19 C24 . -2.9(7) no
C24 C19 C20 C21 . -3.5(7) no
C18 C19 C20 C21 . 176.0(5) no
C19 C20 C21 C22 . -1.5(8) no
C20 C21 C22 C23 . 4.4(9) no
C21 C22 C23 C24 . -2.2(9) no
C20 C19 C24 C25 . -175.6(4) no
C18 C19 C24 C25 . 4.8(6) no
C20 C19 C24 C23 . 5.6(6) no
C18 C19 C24 C23 . -174.0(4) no
C22 C23 C24 C25 . 178.4(5) no
C22 C23 C24 C19 . -2.9(7) no
O1 C16 C25 C24 . 177.5(4) no
C17 C16 C25 C24 . -3.5(7) no
C19 C24 C25 C16 . -1.6(7) no
C23 C24 C25 C16 . 177.1(5) no
C17 O2 C26 C27 . -176.3(4) no
C28 N4 C27 C26 . 91.4(5) no
C30 N4 C27 C26 . -75.8(5) no
O2 C26 C27 N4 . -65.1(5) no
C30 N4 C28 N5 . -0.8(4) no
C27 N4 C28 N5 . -169.6(4) no
C30 N4 C28 Hg1 . 179.2(3) no
C27 N4 C28 Hg1 . 10.4(5) no
C29 N5 C28 N4 . 1.8(5) no
C35 N5 C28 N4 . 172.1(4) no
C29 N5 C28 Hg1 . -178.2(3) no
C35 N5 C28 Hg1 . -7.9(6) no
C13 Hg1 C28 N4 . -70.2(6) no
Cl1 Hg1 C28 N4 . 57.3(3) no
I1 Hg1 C28 N4 . 152.4(3) no
C13 Hg1 C28 N5 . 109.8(5) no
Cl1 Hg1 C28 N5 . -122.7(4) no
I1 Hg1 C28 N5 . -27.6(4) no
C28 N5 C29 C30 . -2.1(5) no
C35 N5 C29 C30 . -172.4(4) no
C28 N5 C29 C34 . 177.8(5) no
C35 N5 C29 C34 . 7.5(8) no
N5 C29 C30 C31 . -177.9(4) no
C34 C29 C30 C31 . 2.2(7) no
N5 C29 C30 N4 . 1.5(5) no
C34 C29 C30 N4 . -178.4(4) no
C28 N4 C30 C29 . -0.4(5) no
C27 N4 C30 C29 . 168.5(4) no
C28 N4 C30 C31 . 178.9(4) no
C27 N4 C30 C31 . -12.2(7) no
C29 C30 C31 C32 . -2.5(7) no
N4 C30 C31 C32 . 178.3(4) no
C30 C31 C32 C33 . 0.7(8) no
C31 C32 C33 C34 . 1.5(9) no
C32 C33 C34 C29 . -1.8(8) no
C30 C29 C34 C33 . 0.0(7) no
N5 C29 C34 C33 . -179.8(5) no
C28 N5 C35 C36 . -71.7(6) no
C29 N5 C35 C36 . 97.1(5) no
C37 N6 C36 C40 . 0.6(10) no
C37 N6 C36 C35 . 179.8(6) no
N5 C35 C36 N6 . -14.9(7) no
N5 C35 C36 C40 . 164.3(5) no
C36 N6 C37 C38 . 0.2(12) no
N6 C37 C38 C39 . -2.1(13) no
C37 C38 C39 C40 . 3.3(13) no
N6 C36 C40 C39 . 0.6(11) no
C35 C36 C40 C39 . -178.6(6) no
C38 C39 C40 C36 . -2.6(12) no
