#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:01:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179045 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300704.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_4300704
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051875n
_journal_year                    2006
_chemical_formula_moiety
'3(C54 H78 Hg2 N6 S6), F6 P, 4(Cl), 3(Cl), Cl, 1.02(Cl), 1.98(Cl)'
_chemical_formula_sum            'C162 H234 Cl11 F6 Hg6 N18 P S18'
_chemical_formula_weight         4749.39
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.8335(11)
_cell_length_b                   20.8335(11)
_cell_length_c                   42.762(3)
_cell_measurement_temperature    193(2)
_cell_volume                     16073.5(16)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.472
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4300704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.70735(11) 0.93186(11) 0.33761(5) 0.0342(10) Uani 1 1 d . . .
Cl1 Cl 0.8255(16) 0.6052(16) 0.4870(7) 0.041(6) Uiso 0.50 1 d P . .
Cl2 Cl 0.043(2) 0.530(2) 0.5422(9) 0.057(8) Uiso 0.50 1 d P . .
Cl3 Cl 1.0000 1.0000 0.1666(13) 0.047(7) Uiso 0.50 3 d SPD . .
Cl4 Cl 0.3333 0.6667 0.1667 0.047(7) Uiso 1 6 d S . .
Cl5 Cl 1.062(5) 0.770(5) 0.488(2) 0.040(18) Uiso 0.17 1 d P . .
Cl6 Cl 0.648(4) 1.192(4) 0.4726(17) 0.076(17) Uiso 0.33 1 d PD . .
S1 S 0.8411(7) 0.9830(7) 0.3418(3) 0.029(3) Uani 1 1 d . . .
S2 S 0.6286(7) 0.9834(7) 0.3495(3) 0.035(3) Uani 1 1 d . . .
S3 S 0.6638(7) 0.8150(7) 0.3796(3) 0.027(2) Uani 1 1 d . . .
P1 P 0.6667 0.3333 0.3333 0.053(10) Uani 1 6 d S . .
F1 F 0.669(5) 0.270(5) 0.352(2) 0.14(3) Uani 1 1 d . . .
N1 N 0.996(3) 1.172(3) 0.2288(10) 0.040(11) Uani 1 1 d . . .
N2 N 0.930(2) 0.814(2) 0.4369(10) 0.030(9) Uani 1 1 d . . .
N3 N 0.832(3) 1.290(3) 0.4019(12) 0.040(11) Uani 1 1 d . . .
C1 C 0.881(3) 1.038(3) 0.3086(12) 0.028(10) Uani 1 1 d . . .
C2 C 0.959(3) 1.077(3) 0.3066(13) 0.037(12) Uani 1 1 d . . .
H2 H 0.9869 1.0737 0.3235 0.044 Uiso 1 1 calc R . .
C3 C 0.996(3) 1.119(4) 0.2810(14) 0.040(13) Uani 1 1 d . . .
H3 H 1.0484 1.1443 0.2803 0.048 Uiso 1 1 calc R . .
C4 C 0.956(3) 1.124(3) 0.2564(12) 0.033(11) Uani 1 1 d . . .
C5 C 0.880(3) 1.090(3) 0.2577(13) 0.037(12) Uani 1 1 d . . .
H5 H 0.8530 1.0944 0.2409 0.045 Uiso 1 1 calc R . .
C6 C 0.842(3) 1.047(3) 0.2836(13) 0.034(11) Uani 1 1 d . . .
H6 H 0.7900 1.0241 0.2845 0.041 Uiso 1 1 calc R . .
C7 C 0.955(4) 1.137(5) 0.1986(14) 0.06(2) Uani 1 1 d . . .
H7A H 0.9456 1.0866 0.1969 0.093 Uiso 1 1 calc R . .
H7B H 0.9850 1.1666 0.1808 0.093 Uiso 1 1 calc R . .
H7C H 0.9077 1.1370 0.1985 0.093 Uiso 1 1 calc R . .
C8 C 0.999(6) 1.245(4) 0.2328(18) 0.07(2) Uani 1 1 d . . .
H8A H 0.9487 1.2370 0.2341 0.098 Uiso 1 1 calc R . .
H8B H 1.0247 1.2770 0.2148 0.098 Uiso 1 1 calc R . .
H8C H 1.0262 1.2689 0.2520 0.098 Uiso 1 1 calc R . .
C9 C 1.072(4) 1.184(5) 0.2257(17) 0.06(2) Uani 1 1 d . . .
H9A H 1.0994 1.2038 0.2453 0.092 Uiso 1 1 calc R . .
H9B H 1.0984 1.2195 0.2088 0.092 Uiso 1 1 calc R . .
H9C H 1.0700 1.1369 0.2208 0.092 Uiso 1 1 calc R . .
C10 C 0.691(3) 1.072(3) 0.3653(12) 0.029(10) Uani 1 1 d . . .
C11 C 0.667(3) 1.100(3) 0.3890(14) 0.036(11) Uani 1 1 d . . .
H11 H 0.6182 1.0697 0.3973 0.043 Uiso 1 1 calc R . .
C12 C 0.711(3) 1.170(3) 0.4011(13) 0.037(12) Uani 1 1 d . . .
H12 H 0.6938 1.1884 0.4174 0.044 Uiso 1 1 calc R . .
C13 C 0.782(3) 1.214(3) 0.3891(12) 0.031(10) Uani 1 1 d . . .
C14 C 0.808(3) 1.188(3) 0.3654(12) 0.032(10) Uani 1 1 d . . .
H14 H 0.8561 1.2183 0.3573 0.038 Uiso 1 1 calc R . .
C15 C 0.763(3) 1.118(3) 0.3537(12) 0.030(10) Uani 1 1 d . . .
H15 H 0.7813 1.1000 0.3375 0.036 Uiso 1 1 calc R . .
C16 C 0.896(5) 1.290(5) 0.419(2) 0.07(3) Uani 1 1 d . . .
H16A H 0.9209 1.2730 0.4041 0.109 Uiso 1 1 calc R . .
H16B H 0.8769 1.2561 0.4365 0.109 Uiso 1 1 calc R . .
H16C H 0.9310 1.3400 0.4259 0.109 Uiso 1 1 calc R . .
C17 C 0.863(5) 1.346(4) 0.3758(19) 0.060(19) Uani 1 1 d . . .
H17A H 0.8225 1.3461 0.3644 0.090 Uiso 1 1 calc R . .
H17B H 0.8911 1.3320 0.3615 0.090 Uiso 1 1 calc R . .
H17C H 0.8961 1.3951 0.3844 0.090 Uiso 1 1 calc R . .
C18 C 0.793(5) 1.316(4) 0.424(2) 0.06(2) Uani 1 1 d . . .
H18A H 0.8281 1.3657 0.4314 0.096 Uiso 1 1 calc R . .
H18B H 0.7728 1.2816 0.4414 0.096 Uiso 1 1 calc R . .
H18C H 0.7525 1.3170 0.4126 0.096 Uiso 1 1 calc R . .
C19 C 0.740(3) 0.812(3) 0.3956(11) 0.025(9) Uani 1 1 d . . .
C20 C 0.744(3) 0.803(3) 0.4282(11) 0.029(10) Uani 1 1 d . . .
H20 H 0.7042 0.7978 0.4411 0.035 Uiso 1 1 calc R . .
C21 C 0.804(3) 0.803(3) 0.4418(11) 0.030(10) Uani 1 1 d . . .
H21 H 0.8048 0.7973 0.4637 0.036 Uiso 1 1 calc R . .
C22 C 0.862(3) 0.811(2) 0.4233(11) 0.025(9) Uani 1 1 d . . .
C23 C 0.859(3) 0.817(3) 0.3910(11) 0.027(9) Uani 1 1 d . . .
H23 H 0.8982 0.8211 0.3782 0.032 Uiso 1 1 calc R . .
C24 C 0.798(3) 0.817(3) 0.3774(11) 0.026(9) Uani 1 1 d . . .
H24 H 0.7962 0.8200 0.3552 0.032 Uiso 1 1 calc R . .
C25 C 0.997(3) 0.886(3) 0.4289(15) 0.039(12) Uani 1 1 d . . .
H25A H 0.9987 0.8943 0.4063 0.059 Uiso 1 1 calc R . .
H25B H 1.0416 0.8857 0.4356 0.059 Uiso 1 1 calc R . .
H25C H 0.9945 0.9267 0.4396 0.059 Uiso 1 1 calc R . .
C26 C 0.939(4) 0.751(4) 0.4240(14) 0.042(14) Uani 1 1 d . . .
H26A H 0.9828 0.7536 0.4330 0.062 Uiso 1 1 calc R . .
H26B H 0.9437 0.7562 0.4012 0.062 Uiso 1 1 calc R . .
H26C H 0.8947 0.7039 0.4293 0.062 Uiso 1 1 calc R . .
C27 C 0.927(3) 0.807(4) 0.4722(12) 0.040(12) Uani 1 1 d . . .
H27A H 0.9309 0.8522 0.4815 0.059 Uiso 1 1 calc R . .
H27B H 0.9684 0.8015 0.4795 0.059 Uiso 1 1 calc R . .
H27C H 0.8801 0.7641 0.4786 0.059 Uiso 1 1 calc R . .
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 S2 2.421(13) . ?
Hg1 S1 2.441(12) . ?
Hg1 S3 2.602(12) 16_665 ?
Hg1 S3 2.787(12) . ?
S1 C1 1.75(5) . ?
S2 C10 1.78(5) . ?
S3 C19 1.76(5) . ?
S3 Hg1 2.602(12) 16_665 ?
P1 F1 1.56(7) 16_655 ?
P1 F1 1.56(7) . ?
P1 F1 1.56(7) 2_655 ?
P1 F1 1.56(7) 3_665 ?
P1 F1 1.56(7) 17 ?
P1 F1 1.56(7) 18_545 ?
N1 C9 1.49(9) . ?
N1 C4 1.50(7) . ?
N1 C8 1.50(9) . ?
N1 C7 1.52(7) . ?
N2 C22 1.49(6) . ?
N2 C25 1.50(7) . ?
N2 C26 1.51(7) . ?
N2 C27 1.51(7) . ?
N3 C18 1.50(8) . ?
N3 C13 1.50(7) . ?
N3 C17 1.50(9) . ?
N3 C16 1.51(9) . ?
C1 C6 1.40(7) . ?
C1 C2 1.41(7) . ?
C2 C3 1.37(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(8) . ?
C5 C6 1.39(8) . ?
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 1.38(8) . ?
C10 C15 1.41(7) . ?
C11 C12 1.39(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(7) . ?
C14 C15 1.38(7) . ?
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 1.41(7) . ?
C19 C20 1.41(7) . ?
C20 C21 1.38(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(6) . ?
C23 C24 1.39(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 . ?
