#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100229.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_7100229
loop_
_publ_author_name
'Roland Roesler'
'Taryn D. Forster'
'Hanh V. Ly'
'Darren Maley'
'Masood Parvez'
_publ_section_title
;
-n3:n4-Lithiocene and n3:n3-Zincocene Incorporating
1,2-Diaza-3,5-diborolyl, a Cyclopentadienyl Analog
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508152a
_journal_year                    2005
_chemical_formula_sum            'C60 H138 B12 N12 Zn3'
_chemical_formula_weight         1353.65
_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                114.889(18)
_cell_angle_beta                 97.115(19)
_cell_angle_gamma                101.325(19)
_cell_formula_units_Z            1
_cell_length_a                   10.091(4)
_cell_length_b                   14.803(4)
_cell_length_c                   15.697(5)
_cell_measurement_temperature    203(2)
_cell_volume                     2028.6(12)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.108
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7100229
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
Zn1 Zn 0.45180(4) 0.64948(3) 0.31827(3) 0.04116(13) Uani 1 1 d . A .
Zn2 Zn 0.0000 1.0000 0.0000 0.0640(2) Uani 1 2 d S . .
N1 N 0.7490(3) 0.7528(2) 0.35124(18) 0.0429(6) Uani 1 1 d . A .
N2 N 0.7049(3) 0.6679(2) 0.25476(18) 0.0403(6) Uani 1 1 d . A .
N3 N 0.2091(4) 0.6856(3) 0.4049(2) 0.0679(10) Uani 1 1 d . . .
N4 N 0.1691(3) 0.5794(3) 0.3329(3) 0.0648(9) Uani 1 1 d . A .
N5 N 0.2469(3) 0.9325(2) 0.0142(2) 0.0568(8) Uani 1 1 d . . .
N6 N 0.2813(3) 1.0242(2) 0.1038(2) 0.0505(7) Uani 1 1 d . . .
C1 C 0.6137(3) 0.6069(3) 0.3611(2) 0.0424(7) Uani 1 1 d . A .
C2 C 0.5747(4) 0.5309(3) 0.4026(3) 0.0640(10) Uani 1 1 d . . .
H2A H 0.6511 0.5016 0.4090 0.077 Uiso 1 1 calc R . .
H2B H 0.4926 0.4757 0.3595 0.077 Uiso 1 1 calc R . .
H2C H 0.5557 0.5672 0.4655 0.077 Uiso 1 1 calc R . .
C3 C 0.7301(4) 0.7947(3) 0.5303(3) 0.0680(11) Uani 1 1 d . A .
H3A H 0.8271 0.8342 0.5536 0.082 Uiso 1 1 calc R . .
H3B H 0.7097 0.7537 0.5642 0.082 Uiso 1 1 calc R . .
H3C H 0.6720 0.8417 0.5419 0.082 Uiso 1 1 calc R . .
C4 C 0.5948(4) 0.4613(3) 0.1719(3) 0.0616(10) Uani 1 1 d . A .
H4A H 0.6678 0.4529 0.1368 0.074 Uiso 1 1 calc R . .
H4B H 0.5089 0.4502 0.1288 0.074 Uiso 1 1 calc R . .
H4C H 0.5818 0.4114 0.1971 0.074 Uiso 1 1 calc R . .
C5 C 0.7934(4) 0.8613(3) 0.3692(3) 0.0557(9) Uani 1 1 d . . .
H5 H 0.7946 0.9021 0.4382 0.067 Uiso 1 1 calc R . .
C6 C 0.6890(4) 0.8917(3) 0.3161(3) 0.0660(11) Uani 1 1 d . . .
H6A H 0.7209 0.9653 0.3357 0.079 Uiso 1 1 calc R . .
H6B H 0.5997 0.8762 0.3314 0.079 Uiso 1 1 calc R . .
H6C H 0.6796 0.8530 0.2471 0.079 Uiso 1 1 calc R . .
C7 C 0.9424(4) 0.8976(3) 0.3622(3) 0.0769(13) Uani 1 1 d . . .
H7A H 0.9726 0.9727 0.3935 0.092 Uiso 1 1 calc R . .
H7B H 0.9462 0.8712 0.2948 0.092 Uiso 1 1 calc R . .
H7C H 1.0030 0.8718 0.3938 0.092 Uiso 1 1 calc R . .
C8 C 0.7672(3) 0.6785(3) 0.1780(2) 0.0482(8) Uani 1 1 d . . .
H8 H 0.7962 0.7534 0.1965 0.058 Uiso 1 1 calc R . .
C9 C 0.6611(4) 0.6268(3) 0.0830(3) 0.0690(11) Uani 1 1 d . . .
H9A H 0.7017 0.6408 0.0354 0.083 Uiso 1 1 calc R . .
H9B H 0.5809 0.6539 0.0914 0.083 Uiso 1 1 calc R . .
H9C H 0.6324 0.5526 0.0611 0.083 Uiso 1 1 calc R . .
C10 C 0.8969(4) 0.6414(4) 0.1710(3) 0.0767(12) Uani 1 1 d . . .
H10A H 0.9419 0.6582 0.1263 0.092 Uiso 1 1 calc R . .
H10B H 0.8718 0.5670 0.1480 0.092 Uiso 1 1 calc R . .
H10C H 0.9600 0.6752 0.2342 0.092 Uiso 1 1 calc R . .
C11 C 0.2852(3) 0.6806(2) 0.2656(2) 0.0390(7) Uani 1 1 d . . .
C12 C 0.3061(4) 0.7124(3) 0.1864(3) 0.0604(10) Uani 1 1 d . A .
H12A H 0.2193 0.7187 0.1585 0.073 Uiso 1 1 calc R . .
H12B H 0.3362 0.6602 0.1367 0.073 Uiso 1 1 calc R . .
H12C H 0.3763 0.7785 0.2138 0.073 Uiso 1 1 calc R . .
C13 C 0.3331(5) 0.8733(3) 0.4261(3) 0.0835(14) Uani 1 1 d . . .
H13A H 0.2592 0.9020 0.4503 0.100 Uiso 1 1 calc R A .
H13B H 0.3655 0.9007 0.3838 0.100 Uiso 1 1 calc R . .
H13C H 0.4094 0.8920 0.4799 0.100 Uiso 1 1 calc R . .
C14 C 0.1505(5) 0.4719(3) 0.1449(3) 0.0813(14) Uani 1 1 d . . .
H14A H 0.0534 0.4601 0.1177 0.098 Uiso 1 1 calc R A .
H14B H 0.1624 0.4129 0.1541 0.098 Uiso 1 1 calc R . .
H14C H 0.2058 0.4807 0.1011 0.098 Uiso 1 1 calc R . .
C15 C 0.2379(9) 0.7473(6) 0.5194(5) 0.0548(14) Uani 0.50 1 d P A 1
H15 H 0.2949 0.8176 0.5360 0.066 Uiso 0.50 1 calc PR A 1
C16 C 0.1094(6) 0.7623(4) 0.5456(4) 0.1003(17) Uani 0.50 1 d P A 1
H16A H 0.0668 0.7928 0.5096 0.150 Uiso 0.50 1 calc PR A 1
H16B H 0.1277 0.8081 0.6142 0.150 Uiso 0.50 1 calc PR A 1
H16C H 0.0471 0.6959 0.5306 0.150 Uiso 0.50 1 calc PR A 1
C17 C 0.3296(5) 0.7051(4) 0.5619(3) 0.0830(14) Uani 0.50 1 d P A 1
H17A H 0.4110 0.7035 0.5348 0.125 Uiso 0.50 1 calc PR A 1
H17B H 0.2809 0.6353 0.5479 0.125 Uiso 0.50 1 calc PR A 1
H17C H 0.3582 0.7482 0.6312 0.125 Uiso 0.50 1 calc PR A 1
C15' C 0.1874(9) 0.6823(6) 0.4943(5) 0.0548(14) Uani 0.50 1 d P A 2
H15' H 0.1302 0.6122 0.4780 0.066 Uiso 0.50 1 calc PR A 2
C16' C 0.1094(6) 0.7623(4) 0.5456(4) 0.1003(17) Uani 0.50 1 d P A 2
H16D H 0.0214 0.7472 0.5026 0.150 Uiso 0.50 1 calc PR A 2
H16E H 0.1652 0.8313 0.5626 0.150 Uiso 0.50 1 calc PR A 2
H16F H 0.0927 0.7584 0.6037 0.150 Uiso 0.50 1 calc PR A 2
C17' C 0.3296(5) 0.7051(4) 0.5619(3) 0.0830(14) Uani 0.50 1 d P A 2
H17D H 0.3777 0.6547 0.5285 0.125 Uiso 0.50 1 calc PR A 2
H17E H 0.3139 0.7005 0.6198 0.125 Uiso 0.50 1 calc PR A 2
H17F H 0.3858 0.7741 0.5793 0.125 Uiso 0.50 1 calc PR A 2
C18 C 0.0879(8) 0.5278(6) 0.3778(6) 0.0508(14) Uani 0.50 1 d P A 1
H18 H 0.1081 0.5760 0.4476 0.061 Uiso 0.50 1 calc PR A 1
C19 C -0.0681(4) 0.4996(4) 0.3376(3) 0.0834(14) Uani 0.50 1 d P A 1
H19A H -0.0948 0.5616 0.3453 0.125 Uiso 0.50 1 calc PR A 1
H19B H -0.1177 0.4688 0.3722 0.125 Uiso 0.50 1 calc PR A 1
H19C H -0.0912 0.4505 0.2696 0.125 Uiso 0.50 1 calc PR A 1
C20 C 0.1351(5) 0.4298(3) 0.3670(4) 0.0891(15) Uani 0.50 1 d P A 1
H20A H 0.2344 0.4498 0.3934 0.134 Uiso 0.50 1 calc PR A 1
H20B H 0.1137 0.3803 0.2992 0.134 Uiso 0.50 1 calc PR A 1
H20C H 0.0864 0.3985 0.4016 0.134 Uiso 0.50 1 calc PR A 1
C18' C 0.0687(8) 0.4756(6) 0.3200(6) 0.0508(14) Uani 0.50 1 d P A 2
H18' H 0.0490 0.4270 0.2504 0.061 Uiso 0.50 1 calc PR A 2
C19' C -0.0681(4) 0.4996(4) 0.3376(3) 0.0834(14) Uani 0.50 1 d P A 2
H19D H -0.0973 0.5312 0.2981 0.125 Uiso 0.50 1 calc PR A 2
H19E H -0.0560 0.5470 0.4052 0.125 Uiso 0.50 1 calc PR A 2
H19F H -0.1384 0.4360 0.3206 0.125 Uiso 0.50 1 calc PR A 2
C20' C 0.1351(5) 0.4298(3) 0.3670(4) 0.0891(15) Uani 0.50 1 d P A 2
H20D H 0.2204 0.4213 0.3463 0.134 Uiso 0.50 1 calc PR A 2
H20E H 0.0747 0.3626 0.3513 0.134 Uiso 0.50 1 calc PR A 2
H20F H 0.1565 0.4736 0.4362 0.134 Uiso 0.50 1 calc PR A 2
C21 C 0.1833(4) 1.0663(4) -0.0146(3) 0.0674(12) Uani 1 1 d . . .
C22 C 0.172(3) 1.153(3) -0.0448(17) 0.096(7) Uani 0.50 1 d P B 1
H22A H 0.1299 1.1213 -0.1132 0.145 Uiso 0.50 1 calc PR B 1
H22B H 0.2646 1.1974 -0.0317 0.145 Uiso 0.50 1 calc PR B 1
H22C H 0.1160 1.1935 -0.0083 0.145 Uiso 0.50 1 calc PR B 1
C23 C 0.173(2) 0.9046(12) -0.1757(15) 0.089(4) Uani 0.50 1 d P B 1
H23A H 0.1859 0.8358 -0.2002 0.134 Uiso 0.50 1 calc PR B 1
H23B H 0.2363 0.9467 -0.1949 0.134 Uiso 0.50 1 calc PR B 1
H23C H 0.0778 0.8998 -0.2018 0.134 Uiso 0.50 1 calc PR B 1
C22' C 0.180(3) 1.115(3) -0.0870(16) 0.096(7) Uani 0.50 1 d P B 2
H22D H 0.1261 1.0626 -0.1506 0.145 Uiso 0.50 1 calc PR B 2
H22E H 0.2737 1.1412 -0.0907 0.145 Uiso 0.50 1 calc PR B 2
H22F H 0.1371 1.1717 -0.0641 0.145 Uiso 0.50 1 calc PR B 2
C23' C 0.179(2) 0.8570(13) -0.1715(15) 0.089(4) Uani 0.50 1 d P B 2
H23D H 0.2070 0.8008 -0.1649 0.134 Uiso 0.50 1 calc PR B 2
H23E H 0.2350 0.8799 -0.2084 0.134 Uiso 0.50 1 calc PR B 2
H23F H 0.0818 0.8332 -0.2047 0.134 Uiso 0.50 1 calc PR B 2
C24 C 0.2798(6) 1.2204(4) 0.1751(5) 0.113(2) Uani 1 1 d . . .
H24A H 0.3774 1.2456 0.2076 0.136 Uiso 1 1 calc R B .
H24B H 0.2237 1.2202 0.2209 0.136 Uiso 1 1 calc R . .
H24C H 0.2573 1.2654 0.1483 0.136 Uiso 1 1 calc R . .
C25 C 0.2957(4) 0.8452(3) 0.0156(4) 0.0810(14) Uani 1 1 d . . .
H25 H 0.3128 0.8575 0.0836 0.097 Uiso 1 1 calc R . .
C26 C 0.4343(5) 0.8450(4) -0.0126(4) 0.0892(15) Uani 1 1 d . . .
H26A H 0.4681 0.7914 -0.0046 0.107 Uiso 1 1 calc R . .
H26B H 0.5008 0.9119 0.0283 0.107 Uiso 1 1 calc R . .
H26C H 0.4226 0.8315 -0.0795 0.107 Uiso 1 1 calc R . .
C27 C 0.1838(5) 0.7447(3) -0.0409(4) 0.0902(15) Uani 1 1 d . . .
H27A H 0.2108 0.6912 -0.0284 0.108 Uiso 1 1 calc R . .
H27B H 0.1707 0.7250 -0.1093 0.108 Uiso 1 1 calc R . .
H27C H 0.0977 0.7530 -0.0214 0.108 Uiso 1 1 calc R . .
C28 C 0.3076(5) 1.0266(4) 0.2000(3) 0.0819(13) Uani 1 1 d . . .
H28 H 0.3073 1.0982 0.2430 0.098 Uiso 1 1 calc R . .
C29 C 0.4499(5) 1.0261(4) 0.2367(3) 0.0854(14) Uani 1 1 d . . .
H29A H 0.4647 1.0462 0.3052 0.103 Uiso 1 1 calc R . .
H29B H 0.5171 1.0748 0.2263 0.103 Uiso 1 1 calc R . .
H29C H 0.4609 0.9572 0.2026 0.103 Uiso 1 1 calc R . .
C30 C 0.1903(5) 0.9650(3) 0.2178(3) 0.0710(11) Uani 1 1 d . . .
H30A H 0.2169 0.9692 0.2811 0.085 Uiso 1 1 calc R . .
H30B H 0.1663 0.8933 0.1690 0.085 Uiso 1 1 calc R . .
H30C H 0.1108 0.9922 0.2149 0.085 Uiso 1 1 calc R . .
B1 B 0.6997(4) 0.7204(3) 0.4184(3) 0.0463(9) Uani 1 1 d . . .
B2 B 0.6370(4) 0.5748(3) 0.2584(3) 0.0436(9) Uani 1 1 d . . .
B3 B 0.2762(4) 0.7507(3) 0.3677(3) 0.0539(11) Uani 1 1 d . A .
B4 B 0.1993(4) 0.5727(3) 0.2452(3) 0.0484(10) Uani 1 1 d . A .
B5 B 0.2020(5) 0.9563(5) -0.0613(3) 0.0733(15) Uani 1 1 d . B .
B6 B 0.2488(4) 1.1062(3) 0.0907(4) 0.0584(11) Uani 1 1 d . B .
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
Zn1 C11 2.001(3) . ?
Zn1 C1 2.002(3) . ?
Zn1 B2 2.443(4) . ?
Zn1 B4 2.478(4) . ?
Zn1 B3 2.528(4) . ?
Zn1 B1 2.537(4) . ?
Zn2 C21 2.004(4) 2_575 ?
Zn2 C21 2.004(4) . ?
Zn2 B5 2.445(5) . ?
Zn2 B5 2.445(5) 2_575 ?
Zn2 B6 2.546(5) 2_575 ?
Zn2 B6 2.546(5) . ?
N1 B1 1.432(5) . ?
N1 N2 1.443(4) . ?
N1 C5 1.471(4) . ?
N2 B2 1.442(5) . ?
N2 C8 1.476(4) . ?
N3 B3 1.429(6) . ?
N3 N4 1.433(5) . ?
N3 C15' 1.466(8) . ?
N3 C15 1.591(8) . ?
N4 B4 1.412(5) . ?
N4 C18 1.451(8) . ?
N4 C18' 1.583(8) . ?
N5 B5 1.420(6) . ?
N5 N6 1.424(4) . ?
N5 C25 1.477(5) . ?
N6 B6 1.406(5) . ?
N6 C28 1.484(5) . ?
C1 B1 1.532(5) . ?
C1 C2 1.534(5) . ?
C1 B2 1.539(5) . ?
C3 B1 1.581(5) . ?
C4 B2 1.582(5) . ?
C5 C6 1.514(5) . ?
C5 C7 1.527(5) . ?
C8 C9 1.509(5) . ?
C8 C10 1.514(5) . ?
C11 B3 1.525(5) . ?
C11 C12 1.527(5) . ?
C11 B4 1.537(5) . ?
C13 B3 1.589(6) . ?
C14 B4 1.578(6) . ?
C15 C16 1.438(9) . ?
C15 C17 1.456(9) . ?
C18 C19 1.525(9) . ?
C18 C20 1.563(9) . ?
C21 B6 1.507(6) . ?
C21 B5 1.541(7) . ?
C21 C22 1.56(3) . ?
C21 C22' 1.58(3) . ?
C23 B5 1.59(2) . ?
C23' B5 1.68(2) . ?
C24 B6 1.586(7) . ?
C25 C27 1.502(5) . ?
C25 C26 1.519(6) . ?
C28 C30 1.477(6) . ?
C28 C29 1.482(6) . ?
