#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:34:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178521 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062532.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_4062532
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030692a
_journal_year                    2004
_chemical_formula_sum            'C34 H26 B F15 O2 Zr'
_chemical_formula_weight         853.58
_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                 107.2630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0275(12)
_cell_length_b                   15.4665(9)
_cell_length_c                   22.6081(13)
_cell_measurement_temperature    293(2)
_cell_volume                     6687.5(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.696
_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               4062532
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
Zr1 Zr 0.20709(5) 0.89574(6) 0.23317(4) 0.0480(3) Uani 1 1 d . . .
C1 C 0.1392(7) 0.9814(17) 0.1395(10) 0.042(5) Uani 0.63(3) 1 d PDU A 1
H1A H 0.0913 0.9866 0.1332 0.050 Uiso 0.63(3) 1 calc PR A 1
C2 C 0.1725(14) 0.9159(12) 0.1171(9) 0.048(6) Uani 0.63(3) 1 d PDU A 1
H2A H 0.1505 0.8692 0.0932 0.058 Uiso 0.63(3) 1 calc PR A 1
C3 C 0.2444(12) 0.9313(15) 0.1363(11) 0.045(5) Uani 0.63(3) 1 d PDU A 1
H3A H 0.2785 0.8975 0.1274 0.055 Uiso 0.63(3) 1 calc PR A 1
C4 C 0.2555(10) 1.0071(17) 0.1714(12) 0.050(6) Uani 0.63(3) 1 d PDU A 1
H4A H 0.2986 1.0325 0.1904 0.060 Uiso 0.63(3) 1 calc PR A 1
C5 C 0.1906(15) 1.0378(10) 0.1731(9) 0.042(5) Uani 0.63(3) 1 d PDU A 1
H5A H 0.1830 1.0876 0.1932 0.051 Uiso 0.63(3) 1 calc PR A 1
C1' C 0.2617(12) 0.952(3) 0.1604(18) 0.040(8) Uani 0.37(3) 1 d PDU A 2
H1'A H 0.3088 0.9414 0.1661 0.048 Uiso 0.37(3) 1 calc PR A 2
C2' C 0.234(2) 1.024(2) 0.1829(19) 0.049(9) Uani 0.37(3) 1 d PDU A 2
H2'A H 0.2594 1.0675 0.2075 0.059 Uiso 0.37(3) 1 calc PR A 2
C3' C 0.161(2) 1.018(3) 0.162(2) 0.047(9) Uani 0.37(3) 1 d PDU A 2
H3'A H 0.1299 1.0575 0.1699 0.056 Uiso 0.37(3) 1 calc PR A 2
C4' C 0.1441(14) 0.941(3) 0.128(2) 0.051(9) Uani 0.37(3) 1 d PDU A 2
H4'A H 0.0992 0.9210 0.1094 0.062 Uiso 0.37(3) 1 calc PR A 2
C5' C 0.206(3) 0.9010(17) 0.1280(16) 0.044(8) Uani 0.37(3) 1 d PDU A 2
H5'A H 0.2094 0.8484 0.1091 0.053 Uiso 0.37(3) 1 calc PR A 2
C6 C 0.1597(11) 0.751(3) 0.1974(9) 0.057(7) Uani 0.447(16) 1 d PDU A 1
H6A H 0.1358 0.7469 0.1554 0.068 Uiso 0.447(16) 1 calc PR A 1
C7 C 0.1306(10) 0.7659(15) 0.2450(8) 0.066(7) Uani 0.447(16) 1 d PDU A 1
H7A H 0.0833 0.7740 0.2407 0.080 Uiso 0.447(16) 1 calc PR A 1
C8 C 0.1845(11) 0.7670(15) 0.3005(8) 0.067(7) Uani 0.447(16) 1 d PDU A 1
H8A H 0.1792 0.7756 0.3395 0.081 Uiso 0.447(16) 1 calc PR A 1
C9 C 0.2469(11) 0.753(3) 0.2883(10) 0.071(8) Uani 0.447(16) 1 d PDU A 1
H9A H 0.2911 0.7522 0.3171 0.085 Uiso 0.447(16) 1 calc PR A 1
C10 C 0.2314(12) 0.7415(15) 0.2246(11) 0.074(6) Uani 0.447(16) 1 d PDU A 1
H10A H 0.2638 0.7295 0.2036 0.089 Uiso 0.447(16) 1 calc PR A 1
C6' C 0.1560(9) 0.750(3) 0.2018(8) 0.072(7) Uiso 0.553(16) 1 d PDU A 2
H6'A H 0.1123 0.7506 0.1723 0.087 Uiso 0.553(16) 1 calc PR A 2
C7' C 0.2204(7) 0.7442(11) 0.1902(6) 0.036(4) Uiso 0.553(16) 1 d PDU A 2
H7'A H 0.2273 0.7371 0.1516 0.043 Uiso 0.553(16) 1 calc PR A 2
C8' C 0.2728(7) 0.7508(11) 0.2472(6) 0.044(5) Uiso 0.553(16) 1 d PDU A 2
H8'A H 0.3208 0.7498 0.2530 0.052 Uiso 0.553(16) 1 calc PR A 2
C9' C 0.2399(9) 0.759(3) 0.2938(8) 0.073(7) Uiso 0.553(16) 1 d PDU A 2
H9'A H 0.2621 0.7653 0.3360 0.087 Uiso 0.553(16) 1 calc PR A 2
C10' C 0.1690(9) 0.7560(16) 0.2656(9) 0.064(6) Uiso 0.553(16) 1 d PDU A 2
H10B H 0.1350 0.7575 0.2861 0.077 Uiso 0.553(16) 1 calc PR A 2
O1 O 0.3023(4) 0.9363(5) 0.3061(4) 0.088(3) Uiso 0.467(7) 1 d PD A 1
C12 C 0.3710(7) 0.8982(10) 0.3134(9) 0.050 Uiso 0.467(7) 1 d PDU A 1
H12A H 0.3677 0.8570 0.2803 0.060 Uiso 0.467(7) 1 calc PR A 1
H12B H 0.3862 0.8672 0.3524 0.060 Uiso 0.467(7) 1 calc PR A 1
C13 C 0.4224(9) 0.9645(12) 0.3121(9) 0.050 Uiso 0.467(7) 1 d PDU A 1
H13A H 0.4686 0.9427 0.3315 0.075 Uiso 0.467(7) 1 calc PR A 1
H13B H 0.4145 1.0148 0.3340 0.075 Uiso 0.467(7) 1 calc PR A 1
H13C H 0.4179 0.9798 0.2699 0.075 Uiso 0.467(7) 1 calc PR A 1
C14 C 0.3085(10) 1.0236(9) 0.3301(7) 0.050 Uiso 0.467(7) 1 d PDU A 1
H14A H 0.2716 1.0596 0.3043 0.060 Uiso 0.467(7) 1 calc PR A 1
H14B H 0.3532 1.0481 0.3305 0.060 Uiso 0.467(7) 1 calc PR A 1
C15 C 0.3029(11) 1.0200(14) 0.3928(7) 0.050 Uiso 0.467(7) 1 d PDU A 1
H15A H 0.3462 0.9998 0.4205 0.075 Uiso 0.467(7) 1 calc PR A 1
H15B H 0.2659 0.9812 0.3939 0.075 Uiso 0.467(7) 1 calc PR A 1
H15C H 0.2929 1.0767 0.4052 0.075 Uiso 0.467(7) 1 calc PR A 1
O1' O 0.3023(4) 0.9363(5) 0.3061(4) 0.088(3) Uiso 0.53 1 d PD A 2
C12' C 0.2901(9) 0.9560(9) 0.3674(7) 0.050 Uiso 0.533(7) 1 d PDU A 2
H12C H 0.2518 0.9208 0.3718 0.060 Uiso 0.533(7) 1 calc PR A 2
H12D H 0.3316 0.9410 0.4007 0.060 Uiso 0.533(7) 1 calc PR A 2
C13' C 0.2733(10) 1.0496(9) 0.3727(8) 0.050 Uiso 0.533(7) 1 d PDU A 2
H13D H 0.3125 1.0844 0.3714 0.075 Uiso 0.533(7) 1 calc PR A 2
H13E H 0.2634 1.0591 0.4113 0.075 Uiso 0.533(7) 1 calc PR A 2
H13F H 0.2332 1.0652 0.3390 0.075 Uiso 0.533(7) 1 calc PR A 2
C14' C 0.3715(7) 0.9626(10) 0.3101(8) 0.050 Uiso 0.533(7) 1 d PDU A 2
H14C H 0.3958 0.9707 0.3537 0.060 Uiso 0.533(7) 1 calc PR A 2
H14D H 0.3678 1.0193 0.2910 0.060 Uiso 0.533(7) 1 calc PR A 2
C15' C 0.4178(8) 0.9116(11) 0.2846(8) 0.050 Uiso 0.533(7) 1 d PDU A 2
H15D H 0.4570 0.9463 0.2832 0.075 Uiso 0.533(7) 1 calc PR A 2
H15E H 0.3927 0.8930 0.2435 0.075 Uiso 0.533(7) 1 calc PR A 2
H15F H 0.4340 0.8620 0.3103 0.075 Uiso 0.533(7) 1 calc PR A 2
O2 O 0.1486(4) 0.9460(5) 0.2753(4) 0.089(3) Uiso 0.444(9) 1 d PD A 1
C16 C 0.0994(9) 1.0080(11) 0.2824(10) 0.050 Uiso 0.444(9) 1 d PDU A 1
H16A H 0.0725 1.0289 0.2419 0.060 Uiso 0.444(9) 1 calc PR A 1
H16B H 0.1241 1.0569 0.3058 0.060 Uiso 0.444(9) 1 calc PR A 1
C17 C 0.0512(9) 0.9721(13) 0.3144(9) 0.050 Uiso 0.444(9) 1 d PDU A 1
H17A H 0.0777 0.9478 0.3534 0.075 Uiso 0.444(9) 1 calc PR A 1
H17B H 0.0229 0.9279 0.2892 0.075 Uiso 0.444(9) 1 calc PR A 1
H17C H 0.0216 1.0173 0.3215 0.075 Uiso 0.444(9) 1 calc PR A 1
O2' O 0.1486(4) 0.9460(5) 0.2753(4) 0.089(3) Uiso 0.56 1 d PD A 2
C16' C 0.1077(8) 0.9545(9) 0.3159(7) 0.050 Uiso 0.556(9) 1 d PDU A 2
H16C H 0.1334 0.9325 0.3565 0.060 Uiso 0.556(9) 1 calc PR A 2
H16D H 0.0652 0.9209 0.3006 0.060 Uiso 0.556(9) 1 calc PR A 2
C17' C 0.0899(8) 1.0467(9) 0.3211(8) 0.050 Uiso 0.556(9) 1 d PDU A 2
H17D H 0.0603 1.0666 0.2818 0.075 Uiso 0.556(9) 1 calc PR A 2
H17E H 0.1320 1.0805 0.3329 0.075 Uiso 0.556(9) 1 calc PR A 2
H17F H 0.0659 1.0527 0.3518 0.075 Uiso 0.556(9) 1 calc PR A 2
B1 B 0.0199(5) 0.2176(6) -0.0286(5) 0.042(2) Uani 1 1 d . . .
H1B1 H -0.0142 0.1877 -0.0626 0.08(3) Uiso 1 1 calc R . .
C1A C 0.0382(4) 0.3109(6) -0.0557(4) 0.042(2) Uani 1 1 d U . .
C2A C 0.0436(4) 0.3167(6) -0.1140(4) 0.048(2) Uani 1 1 d U . .
C3A C 0.0606(5) 0.3921(8) -0.1412(5) 0.059(3) Uani 1 1 d U . .
C4A C 0.0724(5) 0.4669(7) -0.1054(6) 0.062(3) Uani 1 1 d U . .
C5A C 0.0688(5) 0.4646(6) -0.0459(5) 0.058(3) Uani 1 1 d U . .
C6A C 0.0515(4) 0.3889(6) -0.0239(4) 0.050(2) Uani 1 1 d U . .
F2A F 0.0331(3) 0.2447(4) -0.1511(3) 0.0672(16) Uani 1 1 d . . .
F3A F 0.0658(3) 0.3921(5) -0.1988(3) 0.091(2) Uani 1 1 d . . .
F4A F 0.0903(3) 0.5394(4) -0.1299(3) 0.088(2) Uani 1 1 d . . .
F5A F 0.0833(3) 0.5365(4) -0.0120(3) 0.0809(19) Uani 1 1 d . . .
F6A F 0.0502(3) 0.3922(3) 0.0354(3) 0.0604(14) Uani 1 1 d . . .
C1B C -0.0160(4) 0.2316(5) 0.0267(4) 0.038(2) Uani 1 1 d U . .
C2B C -0.0838(4) 0.2604(5) 0.0119(4) 0.042(2) Uani 1 1 d U . .
C3B C -0.1208(5) 0.2719(6) 0.0545(5) 0.056(3) Uani 1 1 d U . .
C4B C -0.0881(6) 0.2543(7) 0.1157(6) 0.063(3) Uani 1 1 d U . .
C5B C -0.0214(6) 0.2261(7) 0.1335(5) 0.068(3) Uani 1 1 d U . .
C6B C 0.0134(5) 0.2150(6) 0.0884(4) 0.053(2) Uani 1 1 d U . .
F2B F -0.1183(3) 0.2805(4) -0.0474(3) 0.0624(15) Uani 1 1 d . . .
F3B F -0.1868(3) 0.3016(4) 0.0366(3) 0.083(2) Uani 1 1 d . . .
F4B F -0.1233(4) 0.2663(5) 0.1576(3) 0.093(2) Uani 1 1 d . . .
F5B F 0.0121(4) 0.2105(6) 0.1934(3) 0.117(3) Uani 1 1 d . . .
F6B F 0.0805(3) 0.1888(5) 0.1118(2) 0.086(2) Uani 1 1 d . . .
C1C C 0.0913(4) 0.1590(5) -0.0089(4) 0.037(2) Uani 1 1 d U . .
C2C C 0.0908(4) 0.0727(6) -0.0257(4) 0.041(2) Uani 1 1 d U . .
C3C C 0.1506(5) 0.0220(5) -0.0146(4) 0.043(2) Uani 1 1 d U . .
C4C C 0.2139(4) 0.0577(6) 0.0141(4) 0.039(2) Uani 1 1 d U . .
C5C C 0.2182(4) 0.1415(6) 0.0336(4) 0.038(2) Uani 1 1 d U . .
C6C C 0.1575(4) 0.1890(5) 0.0215(4) 0.038(2) Uani 1 1 d U . .
F2C F 0.0297(3) 0.0316(3) -0.0545(3) 0.0605(15) Uani 1 1 d . . .
F3C F 0.1462(3) -0.0620(3) -0.0321(3) 0.0679(16) Uani 1 1 d . . .
F4C F 0.2719(3) 0.0094(4) 0.0245(2) 0.0604(15) Uani 1 1 d . . .
F5C F 0.2800(2) 0.1759(3) 0.0643(2) 0.0558(14) Uani 1 1 d . . .
F6C F 0.1652(2) 0.2723(3) 0.0429(2) 0.0530(13) 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
Zr1 O2 1.884(8) . ?
Zr1 O1 2.209(8) . ?
Zr1 C5' 2.37(3) . ?
Zr1 C1' 2.39(3) . ?
Zr1 C2' 2.42(5) . ?
Zr1 C4' 2.43(4) . ?
Zr1 C10 2.45(2) . ?
Zr1 C3' 2.47(3) . ?
Zr1 C10' 2.47(2) . ?
Zr1 C6 2.48(4) . ?
C1 C2 1.389(13) . ?
C1 C5 1.391(13) . ?
C2 C3 1.395(13) . ?
C3 C4 1.395(13) . ?
C4 C5 1.394(13) . ?
C1' C5' 1.388(14) . ?
C1' C2' 1.397(14) . ?
C2' C3' 1.390(14) . ?
C3' C4' 1.395(14) . ?
C4' C5' 1.389(14) . ?
C6 C7 1.389(14) . ?
C6 C10 1.392(13) . ?
C7 C8 1.390(14) . ?
C8 C9 1.373(14) . ?
C9 C10 1.392(14) . ?
C6' C10' 1.390(13) . ?
C6' C7' 1.393(13) . ?
C7' C8' 1.403(13) . ?
C8' C9' 1.405(13) . ?
C9' C10' 1.374(13) . ?
O1 C14 1.447(13) . ?
O1 C12 1.461(13) . ?
C12 C13 1.461(14) . ?
C14 C15 1.454(15) . ?
C12' C13' 1.498(14) . ?
C14' C15' 1.460(14) . ?
O2 C16 1.418(13) . ?
C16 C17 1.476(15) . ?
C16' C17' 1.482(14) . ?
B1 C1B 1.631(13) . ?
B1 C1C 1.639(12) . ?
B1 C1A 1.651(13) . ?
C1A C2A 1.358(12) . ?
C1A C6A 1.389(13) . ?
C2A F2A 1.373(11) . ?
C2A C3A 1.407(14) . ?
C3A F3A 1.336(11) . ?
C3A C4A 1.391(15) . ?
C4A F4A 1.346(11) . ?
C4A C5A 1.369(15) . ?
C5A F5A 1.332(12) . ?
C5A C6A 1.358(13) . ?
C6A F6A 1.348(11) . ?
C1B C6B 1.367(12) . ?
C1B C2B 1.373(11) . ?
C2B F2B 1.350(10) . ?
C2B C3B 1.390(13) . ?
C3B F3B 1.345(11) . ?
C3B C4B 1.370(14) . ?
C4B C5B 1.347(14) . ?
C4B F4B 1.352(11) . ?
C5B F5B 1.343(12) . ?
C5B C6B 1.408(13) . ?
C6B F6B 1.352(10) . ?
C1C C6C 1.379(11) . ?
C1C C2C 1.386(12) . ?
C2C F2C 1.361(9) . ?
C2C C3C 1.391(12) . ?
C3C F3C 1.354(9) . ?
C3C C4C 1.357(12) . ?
C4C F4C 1.343(9) . ?
C4C C5C 1.364(12) . ?
C5C F5C 1.338(9) . ?
C5C C6C 1.377(11) . ?
C6C F6C 1.368(9) . ?
