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#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/06/4300696.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_4300696
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051875n
_journal_year                    2006
_chemical_formula_moiety         'C54 H78 Hg2 N6 S6, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H84 F24 Hg2 N8 P4 S6'
_chemical_formula_weight         2066.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.996(3)
_cell_angle_beta                 100.047(4)
_cell_angle_gamma                96.313(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6164(13)
_cell_length_b                   10.8605(14)
_cell_length_c                   19.202(3)
_cell_measurement_temperature    193(2)
_cell_volume                     1959.7(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.751
_cod_database_code               4300696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.63503(2) 0.60367(2) 0.058786(11) 0.03342(8) Uani 1 1 d . . .
P1 P 0.73905(17) 0.35087(15) 0.43098(8) 0.0443(4) Uani 1 1 d D . .
P2 P 0.15410(18) 0.00176(16) 0.33493(8) 0.0476(4) Uani 1 1 d D . .
S1 S 0.87618(14) 0.55386(12) 0.08775(8) 0.0351(3) Uani 1 1 d . . .
S2 S 0.49615(15) 0.74042(13) 0.11386(7) 0.0375(3) Uani 1 1 d . . .
S3 S 0.50427(13) 0.37083(11) 0.07052(7) 0.0277(3) Uani 1 1 d . . .
F1 F 0.860(3) 0.460(2) 0.4328(14) 0.113(8) Uani 0.502(17) 1 d PD A 1
F1A F 0.855(3) 0.456(3) 0.4676(15) 0.129(10) Uani 0.498(17) 1 d PD A 2
F2 F 0.714(2) 0.360(2) 0.3492(4) 0.095(7) Uani 0.502(17) 1 d PD A 1
F2A F 0.733(2) 0.405(3) 0.3569(7) 0.107(9) Uani 0.498(17) 1 d PD A 2
F3 F 0.6239(5) 0.4384(5) 0.4423(3) 0.1097(18) Uani 1 1 d D A .
F4 F 0.6350(19) 0.2283(13) 0.4224(13) 0.111(7) Uani 0.502(17) 1 d PD A 1
F4A F 0.6040(16) 0.2608(14) 0.3977(12) 0.093(6) Uani 0.498(17) 1 d PD A 2
F5 F 0.781(3) 0.341(2) 0.5123(4) 0.148(12) Uani 0.502(17) 1 d PD A 1
F5A F 0.727(2) 0.293(3) 0.5030(8) 0.122(9) Uani 0.498(17) 1 d PD A 2
F6 F 0.8537(5) 0.2636(4) 0.4189(2) 0.0880(14) Uani 1 1 d D A .
F7 F 0.3006(11) 0.062(3) 0.3707(13) 0.188(13) Uani 0.502(17) 1 d PD A 1
F7A F 0.232(3) 0.1251(12) 0.3721(7) 0.118(7) Uani 0.498(17) 1 d PD A 2
F8 F 0.2138(14) -0.0869(14) 0.2868(6) 0.070(4) Uani 0.502(17) 1 d PD A 1
F8A F 0.2660(19) 0.002(3) 0.2855(9) 0.157(10) Uani 0.498(17) 1 d PD A 2
F9 F 0.138(3) 0.0936(18) 0.2762(9) 0.151(11) Uani 0.502(17) 1 d PD A 1
F9A F 0.0707(19) 0.074(2) 0.2783(8) 0.099(8) Uani 0.498(17) 1 d PD A 2
F10 F 0.0035(8) -0.0580(18) 0.2969(8) 0.114(7) Uani 0.502(17) 1 d PD A 1
F10A F 0.084(4) -0.1252(12) 0.3017(10) 0.239(16) Uani 0.498(17) 1 d PD A 2
F11 F 0.091(2) 0.0912(18) 0.3820(6) 0.108(7) Uani 0.502(17) 1 d PD A 1
F11A F 0.0496(14) 0.011(2) 0.3868(7) 0.113(7) Uani 0.498(17) 1 d PD A 2
F12 F 0.146(3) -0.0990(11) 0.3895(7) 0.143(8) Uani 0.502(17) 1 d PD A 1
F12A F 0.260(2) -0.054(2) 0.3926(5) 0.102(7) Uani 0.498(17) 1 d PD A 2
N3 N 0.1762(5) 0.4737(4) 0.3042(2) 0.0413(12) Uani 1 1 d . . .
N2 N 0.7037(5) 0.8167(4) 0.4297(2) 0.0416(12) Uani 1 1 d . . .
N1 N 1.2501(5) 1.0351(4) 0.0753(3) 0.0463(13) Uani 1 1 d . . .
N4 N 0.8116(12) 0.1342(10) 0.1406(5) 0.136(4) Uani 1 1 d . . .
C1 C 0.9826(5) 0.6971(5) 0.0840(3) 0.0274(11) Uani 1 1 d . . .
C2 C 0.9793(7) 0.7995(5) 0.1284(3) 0.0451(15) Uani 1 1 d . . .
H2 H 0.9168 0.7951 0.1617 0.054 Uiso 1 1 calc R . .
C3 C 1.0669(7) 0.9083(5) 0.1246(3) 0.0486(16) Uani 1 1 d . . .
H3 H 1.0634 0.9789 0.1546 0.058 Uiso 1 1 calc R . .
C4 C 1.1586(6) 0.9137(5) 0.0774(3) 0.0379(14) Uani 1 1 d . . .
C5 C 1.1640(6) 0.8139(5) 0.0335(3) 0.0418(14) Uani 1 1 d . . .
H5 H 1.2277 0.8184 0.0008 0.050 Uiso 1 1 calc R . .
C6 C 1.0761(6) 0.7063(5) 0.0371(3) 0.0374(13) Uani 1 1 d . . .
H6 H 1.0800 0.6367 0.0065 0.045 Uiso 1 1 calc R . .
C7 C 1.3634(7) 1.0574(6) 0.1376(3) 0.0551(18) Uani 1 1 d . . .
H7A H 1.4230 1.1351 0.1334 0.083 Uiso 1 1 calc R . .
H7B H 1.4218 0.9886 0.1407 0.083 Uiso 1 1 calc R . .
H7C H 1.3213 1.0636 0.1804 0.083 Uiso 1 1 calc R . .
C8 C 1.1655(8) 1.1370(7) 0.0643(6) 0.116(4) Uani 1 1 d . . .
H8A H 1.1344 1.1595 0.1085 0.173 Uiso 1 1 calc R . .
H8B H 1.0820 1.1121 0.0274 0.173 Uiso 1 1 calc R . .
H8C H 1.2226 1.2085 0.0496 0.173 Uiso 1 1 calc R . .
C9 C 1.3317(12) 1.0305(8) 0.0134(5) 0.114(4) Uani 1 1 d . . .
H9A H 1.2639 1.0154 -0.0314 0.172 Uiso 1 1 calc R . .
H9B H 1.3923 0.9633 0.0192 0.172 Uiso 1 1 calc R . .
H9C H 1.3908 1.1097 0.0127 0.172 Uiso 1 1 calc R . .
C10 C 0.5573(5) 0.7450(5) 0.2063(3) 0.0290(12) Uani 1 1 d . . .
C11 C 0.6824(6) 0.7047(5) 0.2393(3) 0.0366(13) Uani 1 1 d . . .
H11 H 0.7372 0.6625 0.2117 0.044 Uiso 1 1 calc R . .
C12 C 0.7298(6) 0.7240(5) 0.3112(3) 0.0370(13) Uani 1 1 d . . .
H12 H 0.8165 0.6957 0.3325 0.044 Uiso 1 1 calc R . .
C13 C 0.6518(6) 0.7842(5) 0.3520(3) 0.0345(13) Uani 1 1 d . . .
C14 C 0.5217(6) 0.8185(5) 0.3212(3) 0.0401(14) Uani 1 1 d . . .
H14 H 0.4643 0.8554 0.3496 0.048 Uiso 1 1 calc R . .
C15 C 0.4759(6) 0.7990(5) 0.2493(3) 0.0370(13) Uani 1 1 d . . .
H15 H 0.3865 0.8230 0.2286 0.044 Uiso 1 1 calc R . .
C16 C 0.8431(7) 0.7704(7) 0.4568(3) 0.0573(18) Uani 1 1 d . . .
H16A H 0.8736 0.7962 0.5071 0.086 Uiso 1 1 calc R . .
H16B H 0.9147 0.8052 0.4300 0.086 Uiso 1 1 calc R . .
H16C H 0.8323 0.6797 0.4511 0.086 Uiso 1 1 calc R . .
C17 C 0.5975(8) 0.7627(7) 0.4721(3) 0.0607(19) Uani 1 1 d . . .
H17A H 0.5822 0.6724 0.4636 0.091 Uiso 1 1 calc R . .
H17B H 0.5074 0.7971 0.4579 0.091 Uiso 1 1 calc R . .
H17C H 0.6335 0.7834 0.5226 0.091 Uiso 1 1 calc R . .
C18 C 0.7266(9) 0.9571(6) 0.4416(3) 0.063(2) Uani 1 1 d . . .
H18A H 0.6374 0.9912 0.4246 0.095 Uiso 1 1 calc R . .
H18B H 0.7998 0.9914 0.4157 0.095 Uiso 1 1 calc R . .
H18C H 0.7574 0.9793 0.4923 0.095 Uiso 1 1 calc R . .
C19 C 0.4095(5) 0.4087(4) 0.1383(3) 0.0281(11) Uani 1 1 d . . .
C20 C 0.4666(6) 0.3904(5) 0.2082(3) 0.0351(13) Uani 1 1 d . . .
H20 H 0.5576 0.3622 0.2189 0.042 Uiso 1 1 calc R . .
C21 C 0.3943(6) 0.4121(5) 0.2623(3) 0.0368(13) Uani 1 1 d . . .
H21 H 0.4358 0.3996 0.3098 0.044 Uiso 1 1 calc R . .
C22 C 0.2620(6) 0.4519(5) 0.2477(3) 0.0310(12) Uani 1 1 d . . .
C23 C 0.2057(6) 0.4734(6) 0.1787(3) 0.0412(14) Uani 1 1 d . . .
H23 H 0.1155 0.5033 0.1685 0.049 Uiso 1 1 calc R . .
C24 C 0.2779(6) 0.4524(6) 0.1247(3) 0.0400(14) Uani 1 1 d . . .
H24 H 0.2374 0.4679 0.0776 0.048 Uiso 1 1 calc R . .
C25 C 0.1563(8) 0.6078(6) 0.3115(4) 0.065(2) Uani 1 1 d . . .
H25A H 0.2494 0.6576 0.3238 0.097 Uiso 1 1 calc R . .
H25B H 0.1010 0.6204 0.3490 0.097 Uiso 1 1 calc R . .
H25C H 0.1054 0.6335 0.2666 0.097 Uiso 1 1 calc R . .
C26 C 0.2448(9) 0.4358(8) 0.3755(3) 0.078(2) Uani 1 1 d . . .
H26A H 0.3331 0.4908 0.3924 0.117 Uiso 1 1 calc R . .
H26B H 0.2664 0.3501 0.3713 0.117 Uiso 1 1 calc R . .
H26C H 0.1798 0.4420 0.4091 0.117 Uiso 1 1 calc R . .
C27 C 0.0340(8) 0.3959(7) 0.2858(4) 0.076(2) Uani 1 1 d . . .
H27A H -0.0214 0.4085 0.3232 0.114 Uiso 1 1 calc R . .
H27B H 0.0481 0.3082 0.2815 0.114 Uiso 1 1 calc R . .
H27C H -0.0174 0.4205 0.2407 0.114 Uiso 1 1 calc R . .
C28 C 0.7300(8) 0.0928(8) 0.2572(4) 0.075(2) Uani 1 1 d . . .
H28A H 0.8022 0.1321 0.2964 0.112 Uiso 1 1 calc R . .
H28B H 0.7161 0.0032 0.2627 0.112 Uiso 1 1 calc R . .
H28C H 0.6402 0.1273 0.2575 0.112 Uiso 1 1 calc R . .
C29 C 0.7762(9) 0.1159(8) 0.1916(5) 0.075(2) Uani 1 1 d . . .
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 S1 2.4138(14) . ?
Hg1 S2 2.4346(14) . ?
Hg1 S3 2.6467(13) 2_665 ?
Hg1 S3 2.7323(13) . ?
P1 F5 1.554(7) . ?
P1 F2 1.556(7) . ?
P1 F4 1.561(7) . ?
P1 F1 1.564(7) . ?
P1 F6 1.572(4) . ?
P1 F3 1.574(4) . ?
P2 F7 1.520(7) . ?
P2 F9 1.531(7) . ?
P2 F8 1.535(6) . ?
P2 F12 1.547(6) . ?
P2 F11 1.548(6) . ?
P2 F10 1.563(6) . ?
S1 C1 1.777(5) . ?
S2 C10 1.766(5) . ?
S3 C19 1.776(5) . ?
S3 Hg1 2.6467(13) 2_665 ?
N3 C25 1.495(7) . ?
N3 C22 1.501(6) . ?
N3 C26 1.503(8) . ?
N3 C27 1.505(8) . ?
N2 C17 1.497(7) . ?
N2 C16 1.498(8) . ?
N2 C13 1.505(7) . ?
N2 C18 1.520(7) . ?
N1 C8 1.444(8) . ?
N1 C7 1.464(7) . ?
N1 C4 1.508(7) . ?
N1 C9 1.538(10) . ?
N4 C29 1.110(10) . ?
C1 C6 1.377(7) . ?
C1 C2 1.385(7) . ?
C2 C3 1.386(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(8) . ?
C5 C6 1.376(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.382(7) . ?
C10 C15 1.391(7) . ?
C11 C12 1.376(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(8) . ?
C14 C15 1.374(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.386(7) . ?
C19 C20 1.388(7) . ?
C20 C21 1.374(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(7) . ?
C23 C24 1.370(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.427(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
