#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020729.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_4020729
loop_
_publ_author_name
'Neeladri Das'
'Peter J. Stang'
'Atta M. Arif'
'Charles F. Campana'
_publ_section_title
;
 Synthesis and Structural Characterization of
 Carborane-Containing Neutral, Self-Assembled
 Pt-Metallacycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10440
_journal_page_last               10446
_journal_paper_doi               10.1021/jo0517085
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C84 H156 B20 O8 P8 Pt4'
_chemical_formula_sum            'C84 H156 B20 O8 P8 Pt4'
_chemical_formula_weight         2538.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.049(2)
_cell_angle_beta                 114.665(2)
_cell_angle_gamma                114.3207(15)
_cell_formula_units_Z            1
_cell_length_a                   14.0198(6)
_cell_length_b                   15.8200(7)
_cell_length_c                   16.3241(5)
_cell_measurement_temperature    150(1)
_cell_volume                     2932.3(2)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.437
_cod_database_code               4020729
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
Pt1 Pt 0.31306(4) 0.33294(3) 0.76617(3) 0.03453(13) Uani 1 1 d . . .
Pt2 Pt -0.06998(3) 0.19385(3) 0.16731(2) 0.03184(12) Uani 1 1 d . . .
P1 P 0.1458(3) 0.3264(2) 0.76570(19) 0.0388(6) Uani 1 1 d . . .
P2 P 0.4626(3) 0.3196(2) 0.7532(2) 0.0432(7) Uani 1 1 d . . .
P3 P -0.2268(3) 0.2262(2) 0.1301(2) 0.0542(8) Uani 1 1 d . . .
P4 P 0.0763(2) 0.1486(2) 0.20383(19) 0.0382(6) Uani 1 1 d . . .
O1 O 0.2734(6) 0.3829(5) 0.6393(5) 0.0385(16) Uani 1 1 d . . .
O2 O 0.3114(9) 0.5227(6) 0.7128(5) 0.057(2) Uani 1 1 d . . .
O3 O 0.0363(6) 0.3071(5) 0.2850(5) 0.0383(16) Uani 1 1 d . . .
O4 O 0.1330(9) 0.4077(6) 0.2189(6) 0.062(2) Uani 1 1 d . . .
C1 C 0.2875(11) 0.4650(8) 0.6469(7) 0.048(3) Uani 1 1 d . . .
C2 C 0.2672(9) 0.5022(7) 0.5541(6) 0.034(2) Uani 1 1 d . . .
C3 C 0.1774(10) 0.4613(7) 0.3723(7) 0.038(2) Uani 1 1 d . . .
C4 C 0.1073(10) 0.3853(8) 0.2820(7) 0.041(3) Uani 1 1 d . . .
C5 C 0.3653(9) 0.2962(7) 0.8889(7) 0.036(2) Uani 1 1 d . . .
C6 C 0.4551(10) 0.3678(7) 0.9675(7) 0.041(2) Uani 1 1 d . . .
H6 H 0.4920 0.4307 0.9597 0.049 Uiso 1 1 calc R . .
C7 C 0.4908(9) 0.3497(8) 1.0547(7) 0.039(2) Uani 1 1 d . . .
H7 H 0.5497 0.4001 1.1064 0.047 Uiso 1 1 calc R . .
C8 C 0.4414(9) 0.2584(8) 1.0675(6) 0.035(2) Uani 1 1 d . . .
C9 C 0.4736(10) 0.2366(8) 1.1594(7) 0.040(2) Uani 1 1 d . . .
H9 H 0.5314 0.2864 1.2118 0.049 Uiso 1 1 calc R . .
C10 C 0.4241(9) 0.1489(8) 1.1717(7) 0.037(2) Uani 1 1 d . . .
H10 H 0.4470 0.1382 1.2328 0.044 Uiso 1 1 calc R . .
C11 C 0.3378(9) 0.0702(7) 1.0964(7) 0.033(2) Uani 1 1 d . . .
C12 C 0.2842(10) -0.0232(8) 1.1070(7) 0.037(2) Uani 1 1 d . . .
H12 H 0.3043 -0.0350 1.1676 0.045 Uiso 1 1 calc R . .
C13 C 0.2051(9) -0.0971(8) 1.0345(7) 0.038(2) Uani 1 1 d . . .
H13 H 0.1688 -0.1584 1.0455 0.045 Uiso 1 1 calc R . .
C14 C 0.1740(9) -0.0847(7) 0.9393(7) 0.036(2) Uani 1 1 d . . .
C15 C 0.2255(8) 0.0067(7) 0.9310(7) 0.031(2) Uani 1 1 d . . .
H15 H 0.2057 0.0182 0.8704 0.038 Uiso 1 1 calc R . .
C16 C 0.3057(8) 0.0857(7) 1.0047(6) 0.030(2) Uani 1 1 d . . .
C17 C 0.3573(8) 0.1826(7) 0.9923(7) 0.029(2) Uani 1 1 d . . .
C18 C 0.3206(9) 0.2046(7) 0.9027(7) 0.036(2) Uani 1 1 d . . .
H18 H 0.2632 0.1543 0.8507 0.043 Uiso 1 1 calc R . .
C19 C 0.0698(11) 0.2254(9) 0.8061(9) 0.051(3) Uani 1 1 d . . .
H19A H 0.0532 0.1670 0.7690 0.062 Uiso 1 1 calc R . .
H19B H 0.1241 0.2301 0.8707 0.062 Uiso 1 1 calc R . .
C20 C -0.0471(12) 0.2137(12) 0.8026(11) 0.072(4) Uani 1 1 d . . .
H20A H -0.0325 0.2703 0.8400 0.108 Uiso 1 1 calc R . .
H20B H -0.0791 0.1579 0.8268 0.108 Uiso 1 1 calc R . .
H20C H -0.1038 0.2055 0.7386 0.108 Uiso 1 1 calc R . .
C21 C 0.1605(11) 0.4291(9) 0.8302(8) 0.051(3) Uani 1 1 d . . .
H21A H 0.2020 0.4870 0.8115 0.061 Uiso 1 1 calc R . .
H21B H 0.0810 0.4224 0.8141 0.061 Uiso 1 1 calc R . .
C22 C 0.2274(13) 0.4413(11) 0.9343(10) 0.070(4) Uani 1 1 d . . .
H22A H 0.1768 0.3937 0.9557 0.106 Uiso 1 1 calc R . .
H22B H 0.2503 0.5049 0.9646 0.106 Uiso 1 1 calc R . .
H22C H 0.2981 0.4332 0.9495 0.106 Uiso 1 1 calc R . .
C23 C 0.0339(10) 0.3134(9) 0.6491(8) 0.049(3) Uani 1 1 d . . .
H23A H -0.0362 0.3104 0.6527 0.059 Uiso 1 1 calc R . .
H23B H 0.0654 0.3704 0.6250 0.059 Uiso 1 1 calc R . .
C24 C -0.0039(13) 0.2263(10) 0.5820(9) 0.066(4) Uani 1 1 d . . .
H24A H 0.0648 0.2286 0.5778 0.099 Uiso 1 1 calc R . .
H24B H -0.0621 0.2247 0.5211 0.099 Uiso 1 1 calc R . .
H24C H -0.0390 0.1692 0.6036 0.099 Uiso 1 1 calc R . .
C25 C 0.4855(12) 0.2186(10) 0.7929(9) 0.055(3) Uani 1 1 d . . .
H25A H 0.5110 0.2275 0.8600 0.066 Uiso 1 1 calc R . .
H25B H 0.4091 0.1606 0.7625 0.066 Uiso 1 1 calc R . .
C26 C 0.5764(17) 0.2022(14) 0.7746(11) 0.083(5) Uani 1 1 d . . .
H26A H 0.5452 0.1809 0.7083 0.125 Uiso 1 1 calc R . .
H26B H 0.5924 0.1536 0.8068 0.125 Uiso 1 1 calc R . .
H26C H 0.6496 0.2615 0.7972 0.125 Uiso 1 1 calc R . .
C27 C 0.4359(12) 0.3036(10) 0.6355(8) 0.055(3) Uani 1 1 d . . .
H27A H 0.4337 0.3607 0.6119 0.066 Uiso 1 1 calc R . .
H27B H 0.5023 0.2975 0.6331 0.066 Uiso 1 1 calc R . .
C28 C 0.3221(14) 0.2174(10) 0.5734(9) 0.067(4) Uani 1 1 d . . .
H28A H 0.3225 0.1607 0.5975 0.101 Uiso 1 1 calc R . .
H28B H 0.3148 0.2103 0.5111 0.101 Uiso 1 1 calc R . .
H28C H 0.2555 0.2252 0.5715 0.101 Uiso 1 1 calc R . .
C29 C 0.6080(11) 0.4228(10) 0.8154(9) 0.059(3) Uani 1 1 d . . .
H29A H 0.6415 0.4208 0.8817 0.071 Uiso 1 1 calc R . .
H29B H 0.6612 0.4189 0.7921 0.071 Uiso 1 1 calc R . .
C30 C 0.6034(13) 0.5162(10) 0.8049(10) 0.066(4) Uani 1 1 d . . .
H30A H 0.5804 0.5224 0.7406 0.099 Uiso 1 1 calc R . .
H30B H 0.6812 0.5685 0.8447 0.099 Uiso 1 1 calc R . .
H30C H 0.5456 0.5182 0.8228 0.099 Uiso 1 1 calc R . .
C31 C -0.2130(12) 0.3019(10) 0.2224(11) 0.068(4) Uani 1 1 d . . .
H31A H -0.1432 0.3639 0.2394 0.082 Uiso 1 1 calc R . .
H31B H -0.2832 0.3132 0.1996 0.082 Uiso 1 1 calc R . .
C32 C -0.2008(14) 0.2604(13) 0.3077(11) 0.090(6) Uani 1 1 d . . .
H32A H -0.2791 0.2164 0.3000 0.134 Uiso 1 1 calc R . .
H32B H -0.1617 0.3116 0.3616 0.134 Uiso 1 1 calc R . .
H32C H -0.1537 0.2263 0.3167 0.134 Uiso 1 1 calc R . .
C33 C -0.3719(11) 0.1220(10) 0.0881(10) 0.064(4) Uani 1 1 d . . .
H33A H -0.4319 0.1447 0.0753 0.076 Uiso 1 1 calc R . .
H33B H -0.3906 0.0868 0.0289 0.076 Uiso 1 1 calc R . .
C34 C -0.3832(13) 0.0534(11) 0.1525(12) 0.076(5) Uani 1 1 d . . .
H34A H -0.3134 0.0426 0.1781 0.115 Uiso 1 1 calc R . .
H34B H -0.4536 -0.0069 0.1182 0.115 Uiso 1 1 calc R . .
H34C H -0.3900 0.0804 0.2027 0.115 Uiso 1 1 calc R . .
C35 C -0.2525(15) 0.2869(13) 0.0345(12) 0.085(5) Uani 1 1 d . . .
H35A H -0.2900 0.2406 -0.0237 0.102 Uiso 1 1 calc R . .
H35B H -0.3080 0.3116 0.0314 0.102 Uiso 1 1 calc R . .
C36 C -0.1357(15) 0.3717(12) 0.0430(14) 0.090(5) Uani 1 1 d . . .
H36A H -0.0956 0.4159 0.1022 0.134 Uiso 1 1 calc R . .
H36B H -0.1555 0.4049 -0.0074 0.134 Uiso 1 1 calc R . .
H36C H -0.0838 0.3468 0.0394 0.134 Uiso 1 1 calc R . .
C37 C 0.0458(12) 0.0407(9) 0.2489(11) 0.063(4) Uani 1 1 d . . .
H37A H -0.0204 -0.0136 0.1985 0.076 Uiso 1 1 calc R . .
H37B H 0.1158 0.0290 0.2716 0.076 Uiso 1 1 calc R . .
C38 C 0.0143(15) 0.0465(13) 0.3284(11) 0.089(5) Uani 1 1 d . . .
H38A H 0.0806 0.0989 0.3793 0.133 Uiso 1 1 calc R . .
H38B H -0.0023 -0.0132 0.3502 0.133 Uiso 1 1 calc R . .
H38C H -0.0554 0.0575 0.3061 0.133 Uiso 1 1 calc R . .
C39 C 0.2210(10) 0.2356(8) 0.2930(8) 0.048(3) Uani 1 1 d . . .
H39A H 0.2453 0.2951 0.2703 0.058 Uiso 1 1 calc R . .
H39B H 0.2132 0.2498 0.3482 0.058 Uiso 1 1 calc R . .
C40 C 0.3176(12) 0.2057(11) 0.3213(10) 0.068(4) Uani 1 1 d . . .
H40A H 0.2974 0.1493 0.3479 0.102 Uiso 1 1 calc R . .
H40B H 0.3918 0.2574 0.3673 0.102 Uiso 1 1 calc R . .
H40C H 0.3262 0.1911 0.2672 0.102 Uiso 1 1 calc R . .
C41 C 0.0973(12) 0.1167(10) 0.1078(9) 0.057(3) Uani 1 1 d . . .
H41A H 0.1538 0.0896 0.1293 0.068 Uiso 1 1 calc R . .
H41B H 0.0214 0.0671 0.0595 0.068 Uiso 1 1 calc R . .
C42 C 0.1429(17) 0.2006(15) 0.0663(13) 0.093(6) Uani 1 1 d . . .
H42A H 0.0907 0.2308 0.0494 0.139 Uiso 1 1 calc R . .
H42B H 0.1451 0.1788 0.0112 0.139 Uiso 1 1 calc R . .
H42C H 0.2225 0.2465 0.1115 0.139 Uiso 1 1 calc R . .
B1 B 0.1351(11) 0.4369(9) 0.4588(8) 0.038(3) Uani 1 1 d . . .
H1 H 0.0615 0.3697 0.4561 0.045 Uiso 1 1 calc R . .
B2 B 0.2689(11) 0.4417(9) 0.4691(8) 0.040(3) Uani 1 1 d . . .
H2 H 0.2828 0.3767 0.4735 0.048 Uiso 1 1 calc R . .
B3 B 0.3850(11) 0.5566(9) 0.5316(9) 0.042(3) Uani 1 1 d . . .
H3 H 0.4766 0.5679 0.5780 0.050 Uiso 1 1 calc R . .
B4 B 0.3227(11) 0.6237(9) 0.5604(8) 0.040(3) Uani 1 1 d . . .
H4 H 0.3728 0.6791 0.6254 0.048 Uiso 1 1 calc R . .
B5 B 0.1692(11) 0.5484(9) 0.5157(8) 0.040(3) Uani 1 1 d . . .
H5 H 0.1192 0.5545 0.5520 0.048 Uiso 1 1 calc R . .
B6 B 0.3244(11) 0.5293(9) 0.4104(9) 0.043(3) Uani 1 1 d . . .
H6A H 0.3750 0.5225 0.3750 0.051 Uiso 1 1 calc R . .
B7 B 0.3567(12) 0.6407(9) 0.4670(9) 0.044(3) Uani 1 1 d . . .
H7A H 0.4300 0.7081 0.4697 0.053 Uiso 1 1 calc R . .
B8 B 0.2222(12) 0.6351(9) 0.4558(9) 0.045(3) Uani 1 1 d . . .
H8 H 0.2058 0.6990 0.4508 0.054 Uiso 1 1 calc R . .
B9 B 0.1082(12) 0.5202(9) 0.3936(9) 0.042(3) Uani 1 1 d . . .
H9A H 0.0159 0.5068 0.3465 0.051 Uiso 1 1 calc R . .
B10 B 0.2228(13) 0.5778(9) 0.3645(9) 0.044(3) Uani 1 1 d . . .
H10A H 0.2059 0.6031 0.2981 0.053 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
Pt1 C5 2.004(10) . ?
Pt1 O1 2.152(7) . ?
Pt1 P2 2.284(3) . ?
Pt1 P1 2.301(3) . ?
Pt2 C14 1.985(10) 2_556 ?
Pt2 O3 2.127(7) . ?
Pt2 P4 2.294(3) . ?
Pt2 P3 2.298(3) . ?
P1 C19 1.819(12) . ?
P1 C21 1.826(12) . ?
P1 C23 1.835(11) . ?
P2 C27 1.794(12) . ?
P2 C25 1.825(13) . ?
P2 C29 1.839(13) . ?
P3 C31 1.817(13) . ?
P3 C35 1.818(17) . ?
P3 C33 1.843(14) . ?
P4 C37 1.818(13) . ?
P4 C41 1.819(12) . ?
P4 C39 1.834(11) . ?
O1 C1 1.228(13) . ?
O2 C1 1.244(14) . ?
O3 C4 1.245(13) . ?
O4 C4 1.233(14) . ?
C1 C2 1.581(14) . ?
C2 B2 1.700(15) . ?
C2 B5 1.709(16) . ?
C2 B1 1.713(15) . ?
C2 B3 1.716(17) . ?
C2 B4 1.735(16) . ?
C3 C4 1.549(13) . ?
C3 B2 1.696(16) . ?
C3 B6 1.701(17) . ?
C3 B10 1.708(16) . ?
C3 B9 1.719(17) . ?
C3 B1 1.734(16) . ?
C5 C18 1.384(15) . ?
C5 C6 1.410(15) . ?
C6 C7 1.374(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(15) . ?
C7 H7 0.9500 . ?
C8 C17 1.400(14) . ?
C8 C9 1.462(14) . ?
C9 C10 1.330(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.429(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(15) . ?
C11 C16 1.425(14) . ?
C12 C13 1.353(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.465(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(14) . ?
C14 Pt2 1.985(10) 2_556 ?
C15 C16 1.409(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.458(14) . ?
C17 C18 1.429(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.548(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.525(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.514(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.540(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.513(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.51(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.51(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.52(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.58(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.55(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.508(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.51(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
B1 B9 1.756(17) . ?
B1 B5 1.770(17) . ?
B1 B2 1.782(18) . ?
B1 H1 1.1200 . ?
B2 B3 1.781(18) . ?
B2 B6 1.783(18) . ?
B2 H2 1.1200 . ?
B3 B6 1.765(17) . ?
B3 B7 1.768(18) . ?
B3 B4 1.795(19) . ?
B3 H3 1.1200 . ?
B4 B7 1.769(18) . ?
B4 B8 1.771(17) . ?
B4 B5 1.777(17) . ?
B4 H4 1.1200 . ?
B5 B8 1.778(19) . ?
B5 B9 1.780(17) . ?
B5 H5 1.1200 . ?
B6 B7 1.776(19) . ?
B6 B10 1.786(19) . ?
B6 H6A 1.1200 . ?
B7 B10 1.775(18) . ?
B7 B8 1.78(2) . ?
B7 H7A 1.1200 . ?
B8 B10 1.750(18) . ?
B8 B9 1.772(18) . ?
B8 H8 1.1200 . ?
B9 B10 1.75(2) . ?
B9 H9A 1.1200 . ?
B10 H10A 1.1200 . ?
