#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060401.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_4060401
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049105r
_journal_year                    2005
_chemical_formula_sum            'C48 H51 N O Zr'
_chemical_formula_weight         749.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.244(2)
_cell_angle_beta                 104.656(2)
_cell_angle_gamma                93.355(1)
_cell_formula_units_Z            2
_cell_length_a                   10.504(1)
_cell_length_b                   10.981(1)
_cell_length_c                   16.801(2)
_cell_measurement_temperature    118.2
_cell_volume                     1846.4(3)
_exptl_crystal_density_diffrn    1.347
_cod_original_formula_sum        'C48 H51 N O Zr '
_cod_database_code               4060401
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.21075(6) 0.20263(5) 0.19906(4) 0.0216(2) Uani 1.00 d . . .
O1 O 0.0336(3) 0.1958(3) 0.1164(2) 0.022(1) Uani 1.00 d . . .
N1 N 0.1222(4) 0.3444(4) 0.2587(3) 0.022(1) Uani 1.00 d . . .
C1 C -0.0730(5) 0.2242(4) 0.1511(3) 0.021(2) Uani 1.00 d . . .
C2 C -0.0253(5) 0.3185(5) 0.2345(3) 0.021(2) Uani 1.00 d . . .
C3 C -0.1843(5) 0.2690(4) 0.0889(3) 0.020(2) Uani 1.00 d . . .
C4 C -0.2905(6) 0.3162(5) 0.1136(4) 0.030(2) Uani 1.00 d . . .
C5 C -0.3923(6) 0.3583(5) 0.0576(4) 0.032(2) Uani 1.00 d . . .
C6 C -0.3905(6) 0.3530(5) -0.0247(4) 0.031(2) Uani 1.00 d . . .
C7 C -0.2858(6) 0.3070(5) -0.0503(3) 0.028(2) Uani 1.00 d . . .
C8 C -0.1833(5) 0.2652(5) 0.0062(4) 0.024(2) Uani 1.00 d . . .
C9 C -0.0762(6) 0.2865(5) 0.3070(4) 0.032(2) Uani 1.00 d . . .
C10 C -0.066(1) 0.3776(7) 0.3745(5) 0.105(4) Uani 1.00 d . . .
C11 C -0.112(1) 0.3576(9) 0.4407(6) 0.126(4) Uani 1.00 d . . .
C12 C -0.1667(8) 0.2409(8) 0.4448(4) 0.071(3) Uani 1.00 d . . .
C13 C -0.1769(6) 0.1510(6) 0.3809(4) 0.039(2) Uani 1.00 d . . .
C14 C -0.1342(6) 0.1713(5) 0.3118(4) 0.031(2) Uani 1.00 d . . .
C15 C 0.1696(5) 0.4730(4) 0.2841(3) 0.022(2) Uani 1.00 d . . .
C16 C 0.2661(6) 0.5101(5) 0.3608(3) 0.029(2) Uani 1.00 d . . .
C17 C 0.3176(6) 0.6339(5) 0.3842(4) 0.037(2) Uani 1.00 d . . .
C18 C 0.2736(7) 0.7198(5) 0.3349(4) 0.040(2) Uani 1.00 d . . .
C19 C 0.1800(6) 0.6844(5) 0.2599(4) 0.029(2) Uani 1.00 d . . .
C20 C 0.1274(5) 0.5618(5) 0.2328(3) 0.024(2) Uani 1.00 d . . .
C21 C 0.3154(7) 0.4195(6) 0.4163(4) 0.044(2) Uani 1.00 d . . .
C22 C 0.0346(6) 0.5291(5) 0.1470(4) 0.034(2) Uani 1.00 d . . .
C23 C 0.4276(5) 0.3196(5) 0.2119(3) 0.024(2) Uani 1.00 d . . .
C24 C 0.3333(5) 0.3793(4) 0.1584(3) 0.023(2) Uani 1.00 d . . .
C25 C 0.2810(5) 0.2977(5) 0.0821(3) 0.022(2) Uani 1.00 d . . .
C26 C 0.1875(5) 0.3186(5) 0.0043(3) 0.026(2) Uani 1.00 d . . .
C27 C 0.1476(7) 0.1980(6) -0.0586(4) 0.047(2) Uani 1.00 d . . .
C28 C 0.2606(7) 0.1261(6) -0.0641(4) 0.045(2) Uani 1.00 d . . .
C29 C 0.3227(6) 0.0832(5) 0.0161(4) 0.034(2) Uani 1.00 d . . .
C30 C 0.3432(6) 0.1875(5) 0.0894(4) 0.028(2) Uani 1.00 d . . .
C31 C 0.4363(5) 0.2009(5) 0.1679(4) 0.027(2) Uani 1.00 d . . .
C32 C 0.1940(6) -0.0263(5) 0.1836(4) 0.029(2) Uani 1.00 d . . .
C33 C 0.1133(5) 0.0071(5) 0.2366(4) 0.026(2) Uani 1.00 d . . .
C34 C 0.1932(6) 0.0617(5) 0.3150(4) 0.027(2) Uani 1.00 d . . .
C35 C 0.1626(6) 0.0892(5) 0.3973(4) 0.033(2) Uani 1.00 d . . .
C36 C 0.2766(6) 0.0602(5) 0.4662(4) 0.037(2) Uani 1.00 d . . .
C37 C 0.4059(6) 0.1303(5) 0.4658(4) 0.040(2) Uani 1.00 d . . .
C38 C 0.4456(6) 0.0999(5) 0.3839(4) 0.036(2) Uani 1.00 d . . .
C39 C 0.3274(6) 0.0652(5) 0.3093(4) 0.030(2) Uani 1.00 d . . .
C40 C 0.3268(6) 0.0054(5) 0.2284(4) 0.027(2) Uani 1.00 d . . .
C41 C 0.5265(6) 0.1068(5) 0.1995(4) 0.035(2) Uani 1.00 d . . .
C42 C 0.4468(6) -0.0157(5) 0.1975(4) 0.037(2) Uani 1.00 d . . .
C43 C -0.286(2) 0.708(2) 0.240(1) 0.25(1) Uani 1.00 d . . .
C44 C -0.377(2) 0.654(2) 0.2740(9) 0.188(8) Uani 1.00 d . . .
C45 C -0.344(2) 0.641(1) 0.344(1) 0.150(7) Uani 1.00 d . . .
C46 C -0.208(2) 0.678(2) 0.389(1) 0.21(1) Uani 1.00 d . . .
C47 C -0.116(1) 0.742(1) 0.3567(8) 0.120(5) Uani 1.00 d . . .
C48 C -0.160(1) 0.752(2) 0.2849(10) 0.146(6) Uani 1.00 d . . .
C101 C 0.3643 0.2770 0.1419 0.0038 Uiso 0.00 d P . .
C102 C 0.2309 0.0226 0.2546 0.0038 Uiso 0.00 d P . .
H1 H -0.1070 0.1497 0.1642 0.0257 Uiso 1.00 calc . . .
H2 H -0.0593 0.3941 0.2225 0.0258 Uiso 1.00 calc . . .
H3 H -0.2935 0.3196 0.1700 0.0363 Uiso 1.00 calc . . .
H4 H -0.4637 0.3910 0.0759 0.0390 Uiso 1.00 calc . . .
H5 H -0.4610 0.3809 -0.0633 0.0371 Uiso 1.00 calc . . .
H6 H -0.2834 0.3038 -0.1067 0.0339 Uiso 1.00 calc . . .
H7 H -0.1115 0.2336 -0.0122 0.0288 Uiso 1.00 calc . . .
H8 H -0.0249 0.4572 0.3748 0.1259 Uiso 1.00 calc . . .
H9 H -0.1077 0.4242 0.4845 0.1517 Uiso 1.00 calc . . .
H10 H -0.1957 0.2258 0.4920 0.0853 Uiso 1.00 calc . . .
H11 H -0.2143 0.0708 0.3825 0.0465 Uiso 1.00 calc . . .
H12 H -0.1448 0.1053 0.2667 0.0376 Uiso 1.00 calc . . .
H13 H 0.3843 0.6588 0.4350 0.0440 Uiso 1.00 calc . . .
H14 H 0.3076 0.8042 0.3526 0.0480 Uiso 1.00 calc . . .
H15 H 0.1509 0.7448 0.2259 0.0354 Uiso 1.00 calc . . .
H16 H 0.3624 0.4624 0.4698 0.0528 Uiso 1.00 calc . . .
H17 H 0.2426 0.3682 0.4212 0.0528 Uiso 1.00 calc . . .
H18 H 0.3725 0.3698 0.3932 0.0528 Uiso 1.00 calc . . .
H19 H -0.0518 0.5478 0.1491 0.0406 Uiso 1.00 calc . . .
H20 H 0.0638 0.5756 0.1103 0.0406 Uiso 1.00 calc . . .
H21 H 0.0330 0.4434 0.1274 0.0406 Uiso 1.00 calc . . .
H22 H 0.4763 0.3529 0.2673 0.0285 Uiso 1.00 calc . . .
H23 H 0.3094 0.4604 0.1716 0.0271 Uiso 1.00 calc . . .
H24 H 0.1107 0.3486 0.0169 0.0311 Uiso 1.00 calc . . .
H25 H 0.2285 0.3782 -0.0195 0.0311 Uiso 1.00 calc . . .
H26 H 0.0847 0.1485 -0.0422 0.0561 Uiso 1.00 calc . . .
H27 H 0.1086 0.2178 -0.1121 0.0561 Uiso 1.00 calc . . .
H28 H 0.2302 0.0559 -0.1065 0.0545 Uiso 1.00 calc . . .
H29 H 0.3253 0.1767 -0.0783 0.0545 Uiso 1.00 calc . . .
H30 H 0.2667 0.0171 0.0235 0.0408 Uiso 1.00 calc . . .
H31 H 0.4059 0.0553 0.0139 0.0408 Uiso 1.00 calc . . .
H32 H 0.1638 -0.0641 0.1267 0.0345 Uiso 1.00 calc . . .
H33 H 0.0194 -0.0053 0.2217 0.0314 Uiso 1.00 calc . . .
H34 H 0.1495 0.1742 0.4082 0.0394 Uiso 1.00 calc . . .
H35 H 0.0844 0.0400 0.3960 0.0394 Uiso 1.00 calc . . .
H36 H 0.2586 0.0838 0.5186 0.0450 Uiso 1.00 calc . . .
H37 H 0.2848 -0.0260 0.4576 0.0450 Uiso 1.00 calc . . .
H38 H 0.3969 0.2164 0.4754 0.0476 Uiso 1.00 calc . . .
H39 H 0.4743 0.1106 0.5097 0.0476 Uiso 1.00 calc . . .
H40 H 0.4955 0.1702 0.3763 0.0429 Uiso 1.00 calc . . .
H41 H 0.4985 0.0325 0.3875 0.0429 Uiso 1.00 calc . . .
H42 H 0.5855 0.0927 0.1653 0.0419 Uiso 1.00 calc . . .
H43 H 0.5757 0.1376 0.2552 0.0419 Uiso 1.00 calc . . .
H44 H 0.5013 -0.0643 0.2319 0.0443 Uiso 1.00 calc . . .
H45 H 0.4198 -0.0586 0.1418 0.0443 Uiso 1.00 calc . . .
H46 H -0.3118 0.7143 0.1828 0.2947 Uiso 1.00 calc . . .
H47 H -0.4655 0.6292 0.2414 0.2254 Uiso 1.00 calc . . .
H48 H -0.4047 0.6058 0.3703 0.1798 Uiso 1.00 calc . . .
H49 H -0.1776 0.6585 0.4440 0.2522 Uiso 1.00 calc . . .
H50 H -0.0294 0.7739 0.3884 0.1439 Uiso 1.00 calc . . .
H51 H -0.1043 0.7918 0.2578 0.1748 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
ZR1 O1 2.011(3) . . yes
ZR1 N1 2.118(4) . . yes
ZR1 C23 2.493(5) . . yes
ZR1 C24 2.534(5) . . yes
ZR1 C25 2.594(5) . . yes
ZR1 C30 2.569(6) . . yes
ZR1 C31 2.553(6) . . yes
ZR1 C32 2.482(5) . . yes
ZR1 C33 2.553(5) . . yes
ZR1 C39 2.661(5) . . yes
ZR1 C40 2.595(5) . . yes
ZR1 C101 2.2461(6) . . yes
ZR1 C102 2.3026(6) . . yes
O1 C1 1.417(6) . . yes
N1 C2 1.497(7) . . yes
N1 C15 1.436(6) . . yes
C1 C2 1.567(7) . . yes
C1 C3 1.515(7) . . yes
C2 C9 1.525(8) . . yes
C3 C4 1.388(8) . . yes
C3 C8 1.387(8) . . yes
C4 C5 1.384(8) . . yes
C5 C6 1.381(8) . . yes
C6 C7 1.375(8) . . yes
C7 C8 1.391(8) . . yes
C9 C10 1.377(9) . . yes
C9 C14 1.393(8) . . yes
C10 C11 1.36(1) . . yes
C11 C12 1.39(1) . . yes
C12 C13 1.329(9) . . yes
C13 C14 1.387(8) . . yes
C15 C16 1.413(7) . . yes
C15 C20 1.410(7) . . yes
C16 C17 1.396(7) . . yes
C16 C21 1.486(8) . . yes
C17 C18 1.367(8) . . yes
C18 C19 1.377(8) . . yes
C19 C20 1.392(7) . . yes
C20 C22 1.502(7) . . yes
C23 C24 1.419(7) . . yes
C23 C31 1.422(7) . . yes
C24 C25 1.416(7) . . yes
C25 C26 1.480(7) . . yes
C25 C30 1.414(7) . . yes
C26 C27 1.535(8) . . yes
C27 C28 1.478(9) . . yes
C28 C29 1.496(9) . . yes
C29 C30 1.519(7) . . yes
C30 C31 1.411(7) . . yes
C31 C41 1.505(7) . . yes
C32 C33 1.405(8) . . yes
C32 C40 1.403(8) . . yes
C33 C34 1.397(7) . . yes
C34 C35 1.492(8) . . yes
C34 C39 1.435(8) . . yes
C35 C36 1.524(8) . . yes
C36 C37 1.524(8) . . yes
C37 C38 1.535(9) . . yes
C38 C39 1.509(8) . . yes
C39 C40 1.421(8) . . yes
C40 C42 1.498(8) . . yes
C41 C42 1.534(8) . . yes
C43 C44 1.38(2) . . yes
C43 C48 1.37(2) . . yes
C44 C45 1.18(2) . . yes
C45 C46 1.44(2) . . yes
C46 C47 1.42(2) . . yes
C47 C48 1.20(1) . . yes
