#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178494 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060563.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_4060563
loop_
_publ_author_name
'Rowshan Ara Begum'
'Paul R. Sharp'
_publ_section_title
;
 Nickel and Platinum 1,2-Dibromoacenaphthylene Chemistry
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050164u
_journal_year                    2005
_chemical_formula_sum            'C62 H88 Br2 Hg P4 Pt2'
_chemical_formula_weight         1707.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.7603(16)
_cell_length_b                   9.6127(5)
_cell_length_c                   23.9720(13)
_cell_measurement_temperature    173(2)
_cell_volume                     6542.7(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.734
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060563
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.2500 0.7500 0.0000 0.02179(9) Uani 1 2 d S . .
Pt1 Pt 0.175069(8) 0.77195(2) 0.085581(10) 0.02135(7) Uani 1 1 d . . .
Br1 Br 0.19159(3) 0.94678(7) 0.16754(3) 0.0453(2) Uani 1 1 d . . .
P1 P 0.21702(6) 0.60667(17) 0.14988(7) 0.0251(4) Uani 1 1 d . . .
C1 C 0.1632(2) 0.6370(6) 0.0191(2) 0.0194(14) Uani 1 1 d . . .
P2 P 0.12950(6) 0.93756(17) 0.02411(7) 0.0243(4) Uani 1 1 d . . .
C2 C 0.19111(19) 0.6262(6) -0.0162(3) 0.0207(14) Uani 1 1 d . . .
C3 C 0.1808(2) 0.4742(6) -0.1122(3) 0.0294(16) Uani 1 1 d . . .
H3 H 0.2090 0.5012 -0.1200 0.035 Uiso 1 1 calc R . .
C4 C 0.1489(2) 0.3801(7) -0.1492(3) 0.0330(17) Uani 1 1 d . . .
H4 H 0.1561 0.3458 -0.1827 0.040 Uiso 1 1 calc R . .
C5 C 0.1081(2) 0.3356(7) -0.1391(3) 0.0312(16) Uani 1 1 d . . .
H5 H 0.0881 0.2717 -0.1653 0.037 Uiso 1 1 calc R . .
C6 C 0.0556(2) 0.3534(6) -0.0730(3) 0.0320(17) Uani 1 1 d . . .
H6 H 0.0322 0.2926 -0.0960 0.038 Uiso 1 1 calc R . .
C7 C 0.0501(2) 0.4112(7) -0.0229(3) 0.0314(16) Uani 1 1 d . . .
H7 H 0.0231 0.3869 -0.0116 0.038 Uiso 1 1 calc R . .
C8 C 0.0828(2) 0.5047(6) 0.0122(3) 0.0276(16) Uani 1 1 d . . .
H8 H 0.0779 0.5420 0.0466 0.033 Uiso 1 1 calc R . .
C9 C 0.1219(2) 0.5419(6) -0.0034(2) 0.0207(14) Uani 1 1 d . . .
C10 C 0.1695(2) 0.5256(6) -0.0643(2) 0.0205(14) Uani 1 1 d . . .
C11 C 0.0960(2) 0.3843(6) -0.0902(3) 0.0260(15) Uani 1 1 d . . .
C12 C 0.12757(19) 0.4773(6) -0.0542(2) 0.0175(13) Uani 1 1 d . . .
C13 C 0.2770(2) 0.6561(7) 0.1907(3) 0.0362(18) Uani 1 1 d . . .
H13A H 0.2765 0.7524 0.2051 0.043 Uiso 1 1 calc R . .
H13B H 0.2879 0.5947 0.2253 0.043 Uiso 1 1 calc R . .
C14 C 0.3132(2) 0.6491(8) 0.1568(3) 0.046(2) Uani 1 1 d . . .
H14A H 0.3173 0.5522 0.1465 0.070 Uiso 1 1 calc R . .
H14B H 0.3435 0.6859 0.1811 0.070 Uiso 1 1 calc R . .
H14C H 0.3021 0.7047 0.1210 0.070 Uiso 1 1 calc R . .
C15 C 0.2217(2) 0.4377(6) 0.1189(3) 0.0321(17) Uani 1 1 d . . .
H15A H 0.1894 0.4046 0.0984 0.038 Uiso 1 1 calc R . .
H15B H 0.2384 0.4492 0.0892 0.038 Uiso 1 1 calc R . .
C16 C 0.2468(3) 0.3246(7) 0.1618(3) 0.048(2) Uani 1 1 d . . .
H16A H 0.2794 0.3530 0.1809 0.072 Uiso 1 1 calc R . .
H16B H 0.2466 0.2374 0.1405 0.072 Uiso 1 1 calc R . .
H16C H 0.2305 0.3108 0.1913 0.072 Uiso 1 1 calc R . .
C17 C 0.1906(2) 0.5731(7) 0.2077(3) 0.0336(17) Uani 1 1 d . . .
H17A H 0.2109 0.5075 0.2360 0.040 Uiso 1 1 calc R . .
H17B H 0.1895 0.6613 0.2286 0.040 Uiso 1 1 calc R . .
C18 C 0.1411(3) 0.5132(9) 0.1862(3) 0.067(3) Uani 1 1 d . . .
H18A H 0.1208 0.5764 0.1575 0.101 Uiso 1 1 calc R . .
H18B H 0.1285 0.5020 0.2194 0.101 Uiso 1 1 calc R . .
H18C H 0.1420 0.4224 0.1680 0.101 Uiso 1 1 calc R . .
C19 C 0.1060(2) 0.8835(7) -0.0521(3) 0.0333(17) Uani 1 1 d . . .
H19A H 0.1329 0.8607 -0.0668 0.040 Uiso 1 1 calc R . .
H19B H 0.0878 0.7967 -0.0532 0.040 Uiso 1 1 calc R . .
C20 C 0.0747(2) 0.9860(7) -0.0942(3) 0.048(2) Uani 1 1 d . . .
H20A H 0.0478 1.0104 -0.0805 0.072 Uiso 1 1 calc R . .
H20B H 0.0633 0.9438 -0.1331 0.072 Uiso 1 1 calc R . .
H20C H 0.0927 1.0701 -0.0962 0.072 Uiso 1 1 calc R . .
C21 C 0.1559(2) 1.1094(6) 0.0227(3) 0.0354(18) Uani 1 1 d . . .
H21A H 0.1308 1.1742 0.0011 0.042 Uiso 1 1 calc R . .
H21B H 0.1681 1.1439 0.0634 0.042 Uiso 1 1 calc R . .
C22 C 0.1957(2) 1.1136(7) -0.0050(3) 0.050(2) Uani 1 1 d . . .
H22A H 0.2222 1.0573 0.0183 0.076 Uiso 1 1 calc R . .
H22B H 0.2061 1.2099 -0.0064 0.076 Uiso 1 1 calc R . .
H22C H 0.1845 1.0762 -0.0449 0.076 Uiso 1 1 calc R . .
C23 C 0.0788(2) 0.9834(7) 0.0473(3) 0.0365(18) Uani 1 1 d . . .
H23A H 0.0901 1.0231 0.0872 0.044 Uiso 1 1 calc R . .
H23B H 0.0609 1.0570 0.0210 0.044 Uiso 1 1 calc R . .
C24 C 0.0456(2) 0.8639(7) 0.0477(3) 0.052(2) Uani 1 1 d . . .
H24A H 0.0314 0.8303 0.0077 0.078 Uiso 1 1 calc R . .
H24B H 0.0208 0.8961 0.0637 0.078 Uiso 1 1 calc R . .
H24C H 0.0632 0.7882 0.0720 0.078 Uiso 1 1 calc R . .
C29 C 0.0000 0.1340(16) -0.2500 0.060(4) Uani 1 2 d S . .
C30 C -0.0234(11) 0.022(2) -0.2433(9) 0.084(11) Uani 0.50 1 d P . .
H30 H -0.0118 -0.0742 -0.2488 0.101 Uiso 0.50 1 d P . .
C31 C -0.0626(9) 0.044(2) -0.2221(11) 0.068(7) Uani 0.50 1 d P . .
H31 H -0.0855 -0.0294 -0.2237 0.082 Uiso 0.50 1 d P . .
C32 C -0.0713(8) 0.165(2) -0.2046(9) 0.073(7) Uani 0.50 1 d P . .
H32 H -0.0954 0.1732 -0.1889 0.088 Uiso 0.50 1 d P . .
C33 C -0.0468(5) 0.2781(16) -0.2093(7) 0.047(4) Uani 0.50 1 d P . .
H33 H -0.0552 0.3653 -0.1961 0.056 Uiso 0.50 1 d P . .
C34 C -0.0086(6) 0.2658(15) -0.2331(6) 0.046(5) Uani 0.50 1 d P . .
H34 H 0.0131 0.3259 -0.2423 0.055 Uiso 0.50 1 d P . .
C35 C 0.0411(10) 0.110(5) -0.2784(12) 0.097(12) Uani 0.50 1 d P . .
H35A H 0.0710 0.0827 -0.2481 0.145 Uiso 0.50 1 d P . .
H35B H 0.0454 0.1813 -0.3020 0.145 Uiso 0.50 1 d P . .
H35C H 0.0333 0.0187 -0.3045 0.145 Uiso 0.50 1 d P . .
C26 C -0.0343(7) 0.6543(11) -0.3023(7) 0.118(5) Uani 1 1 d . . .
H26 H -0.0593 0.6496 -0.3379 0.141 Uiso 1 1 calc R . .
C27 C -0.0449(5) 0.6574(13) -0.2492(10) 0.131(6) Uani 1 1 d . . .
H27 H -0.0769 0.6592 -0.2497 0.157 Uiso 1 1 calc R . .
C25 C 0.0097(9) 0.6578(13) -0.3042(8) 0.122(5) Uani 1 1 d . . .
C28 C 0.0214(8) 0.690(2) -0.3628(9) 0.111(9) Uani 0.50 1 d P . .
H28A H 0.0452 0.6237 -0.3673 0.166 Uiso 0.50 1 calc PR . .
H28B H 0.0335 0.7846 -0.3617 0.166 Uiso 0.50 1 calc PR . .
H28C H -0.0072 0.6799 -0.3960 0.166 Uiso 0.50 1 calc PR . .
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 C2 2.057(5) . ?
Hg1 C2 2.057(5) 7_565 ?
Pt1 C1 2.004(6) . ?
Pt1 P1 2.3035(16) . ?
Pt1 P2 2.3124(17) . ?
Pt1 Br1 2.5194(7) . ?
P1 C15 1.808(6) . ?
P1 C17 1.815(6) . ?
P1 C13 1.824(6) . ?
C1 C2 1.354(7) . ?
C1 C9 1.497(8) . ?
P2 C23 1.811(6) . ?
P2 C19 1.826(6) . ?
P2 C21 1.833(6) . ?
C2 C10 1.496(8) . ?
C3 C10 1.380(8) . ?
C3 C4 1.415(8) . ?
C4 C5 1.374(8) . ?
C5 C11 1.409(8) . ?
C6 C7 1.377(8) . ?
C6 C11 1.413(8) . ?
C7 C8 1.405(8) . ?
C8 C9 1.369(8) . ?
C9 C12 1.423(8) . ?
C10 C12 1.418(7) . ?
C11 C12 1.393(8) . ?
C13 C14 1.533(9) . ?
C15 C16 1.529(8) . ?
C17 C18 1.521(8) . ?
C19 C20 1.513(8) . ?
C21 C22 1.525(9) . ?
C23 C24 1.517(8) . ?
C29 C30 1.32(3) . ?
C29 C30 1.32(3) 2_554 ?
C29 C34 1.377(17) . ?
C29 C34 1.377(17) 2_554 ?
C29 C35 1.59(3) 2_554 ?
C29 C35 1.59(3) . ?
C30 C35 1.19(4) 2_554 ?
C30 C31 1.42(4) . ?
C30 C30 1.52(6) 2_554 ?
C31 C35 0.89(3) 2_554 ?
C31 C32 1.29(3) . ?
C32 C35 1.22(4) 2_554 ?
C32 C33 1.33(3) . ?
C33 C34 1.42(2) . ?
C33 C35 1.66(5) 2_554 ?
C34 C34 1.08(3) 2_554 ?
C34 C35 1.85(4) 2_554 ?
C35 C31 0.89(3) 2_554 ?
C35 C30 1.19(4) 2_554 ?
C35 C32 1.22(4) 2_554 ?
C35 C33 1.66(5) 2_554 ?
C35 C34 1.85(4) 2_554 ?
C26 C25 1.323(17) . ?
C26 C27 1.400(17) . ?
C27 C25 1.392(17) 2_554 ?
C25 C27 1.392(17) 2_554 ?
C25 C28 1.58(2) . ?
