#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060406.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_4060406
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049105r
_journal_year                    2005
_chemical_formula_moiety         'C36 H41 N O Zr'
_chemical_formula_sum            'C36 H41 N O Zr'
_chemical_formula_weight         594.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.85(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.599(13)
_cell_length_b                   40.63(4)
_cell_length_c                   8.717(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2882(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.371
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.05545(3) 0.151751(5) 0.56887(3) 0.01969(9) Uani 1 1 d . . .
O1 O -0.1721(2) 0.13746(4) 0.5320(2) 0.0266(5) Uani 1 1 d . . .
N1 N 0.0523(2) 0.10856(5) 0.4331(3) 0.0205(5) Uani 1 1 d . . .
C1 C -0.1207(3) 0.10518(6) 0.3207(4) 0.0240(6) Uani 1 1 d . . .
H1A H -0.1408 0.1247 0.2473 0.029 Uiso 1 1 calc R . .
C2 C -0.2305(3) 0.11005(6) 0.4286(4) 0.0273(7) Uani 1 1 d . . .
H2A H -0.3456 0.1139 0.3598 0.033 Uiso 1 1 calc R . .
H2B H -0.2275 0.0900 0.4942 0.033 Uiso 1 1 calc R . .
C11 C 0.1622(3) 0.08334(6) 0.4183(3) 0.0213(6) Uani 1 1 d . . .
C12 C 0.1601(3) 0.05200(6) 0.4869(4) 0.0255(7) Uani 1 1 d . . .
C13 C 0.2641(3) 0.02769(6) 0.4624(4) 0.0309(7) Uani 1 1 d . . .
H13A H 0.2649 0.0065 0.5089 0.037 Uiso 1 1 calc R . .
C14 C 0.3661(4) 0.03388(7) 0.3714(4) 0.0352(8) Uani 1 1 d . . .
H14A H 0.4337 0.0169 0.3528 0.042 Uiso 1 1 calc R . .
C15 C 0.3694(3) 0.06481(7) 0.3079(4) 0.0296(7) Uani 1 1 d . . .
H15A H 0.4409 0.0689 0.2467 0.036 Uiso 1 1 calc R . .
C16 C 0.2710(3) 0.09007(6) 0.3311(3) 0.0227(6) Uani 1 1 d . . .
C17 C 0.0567(4) 0.04429(7) 0.5917(4) 0.0349(8) Uani 1 1 d . . .
H17A H 0.0319 0.0647 0.6392 0.052 Uiso 1 1 calc R . .
H17B H 0.1166 0.0292 0.6785 0.052 Uiso 1 1 calc R . .
H17C H -0.0461 0.0339 0.5259 0.052 Uiso 1 1 calc R . .
C18 C 0.2831(3) 0.12373(6) 0.2637(4) 0.0295(7) Uani 1 1 d . . .
H18A H 0.3470 0.1224 0.1890 0.044 Uiso 1 1 calc R . .
H18B H 0.3376 0.1388 0.3527 0.044 Uiso 1 1 calc R . .
H18C H 0.1726 0.1319 0.2055 0.044 Uiso 1 1 calc R . .
C21 C -0.1588(3) 0.07501(6) 0.2098(4) 0.0237(6) Uani 1 1 d . . .
C22 C -0.2538(3) 0.04897(6) 0.2309(4) 0.0323(7) Uani 1 1 d . . .
H22A H -0.2972 0.0494 0.3182 0.039 Uiso 1 1 calc R . .
C23 C -0.2865(4) 0.02211(7) 0.1263(4) 0.0421(8) Uani 1 1 d . . .
H23A H -0.3531 0.0046 0.1422 0.050 Uiso 1 1 calc R . .
C24 C -0.2230(4) 0.02053(8) -0.0012(4) 0.0492(9) Uani 1 1 d . . .
H24A H -0.2452 0.0020 -0.0718 0.059 Uiso 1 1 calc R . .
C25 C -0.1272(4) 0.04612(8) -0.0243(4) 0.0443(9) Uani 1 1 d . . .
H25A H -0.0813 0.0452 -0.1098 0.053 Uiso 1 1 calc R . .
C26 C -0.0984(4) 0.07322(7) 0.0782(4) 0.0355(8) Uani 1 1 d . . .
H26A H -0.0360 0.0911 0.0588 0.043 Uiso 1 1 calc R . .
C31 C 0.1566(3) 0.19782(6) 0.4324(4) 0.0271(7) Uani 1 1 d . . .
H31A H 0.2690 0.1988 0.4220 0.033 Uiso 1 1 calc R . .
C32 C 0.0154(4) 0.18633(6) 0.3097(4) 0.0265(7) Uani 1 1 d . . .
H32A H 0.0116 0.1777 0.2012 0.032 Uiso 1 1 calc R . .
C33 C -0.1205(3) 0.19544(6) 0.3559(4) 0.0245(6) Uani 1 1 d . . .
C34 C -0.2974(3) 0.19136(7) 0.2628(4) 0.0313(7) Uani 1 1 d . . .
H34A H -0.3186 0.1683 0.2248 0.038 Uiso 1 1 calc R . .
H34B H -0.3270 0.2059 0.1664 0.038 Uiso 1 1 calc R . .
C35 C -0.4038(4) 0.19993(7) 0.3683(4) 0.0410(8) Uani 1 1 d . . .
H35A H -0.5186 0.2034 0.2977 0.049 Uiso 1 1 calc R . .
H35B H -0.4030 0.1812 0.4411 0.049 Uiso 1 1 calc R . .
C36 C -0.3441(4) 0.23068(7) 0.4701(5) 0.0438(9) Uani 1 1 d . . .
H36A H -0.4229 0.2363 0.5274 0.053 Uiso 1 1 calc R . .
H36B H -0.3414 0.2493 0.3975 0.053 Uiso 1 1 calc R . .
C37 C -0.1737(4) 0.22622(7) 0.5941(4) 0.0361(8) Uani 1 1 d . . .
H37A H -0.1305 0.2477 0.6432 0.043 Uiso 1 1 calc R . .
H37B H -0.1796 0.2112 0.6815 0.043 Uiso 1 1 calc R . .
C38 C -0.0616(3) 0.21191(6) 0.5087(4) 0.0270(7) Uani 1 1 d . . .
C39 C 0.1095(4) 0.21446(6) 0.5545(4) 0.0283(7) Uani 1 1 d . . .
C41 C 0.0997(4) 0.15459(7) 0.8664(4) 0.0307(7) Uani 1 1 d . . .
H41A H 0.0128 0.1602 0.9155 0.037 Uiso 1 1 calc R . .
C42 C 0.1469(4) 0.12227(7) 0.8411(3) 0.0301(7) Uani 1 1 d . . .
H42A H 0.0967 0.1017 0.8668 0.036 Uiso 1 1 calc R . .
C43 C 0.2952(4) 0.12401(7) 0.8079(4) 0.0294(7) Uani 1 1 d . . .
C44 C 0.4129(4) 0.09714(7) 0.8041(4) 0.0383(8) Uani 1 1 d . . .
H44A H 0.3527 0.0790 0.7338 0.046 Uiso 1 1 calc R . .
H44B H 0.4637 0.0882 0.9148 0.046 Uiso 1 1 calc R . .
C45 C 0.5460(4) 0.10992(8) 0.7405(4) 0.0442(8) Uani 1 1 d . . .
H45A H 0.4987 0.1142 0.6227 0.053 Uiso 1 1 calc R . .
H45B H 0.6330 0.0931 0.7570 0.053 Uiso 1 1 calc R . .
C46 C 0.6202(4) 0.14136(8) 0.8271(4) 0.0439(8) Uani 1 1 d . . .
H46A H 0.7151 0.1478 0.7932 0.053 Uiso 1 1 calc R . .
H46B H 0.6608 0.1373 0.9455 0.053 Uiso 1 1 calc R . .
C47 C 0.4955(3) 0.16942(7) 0.7903(4) 0.0359(7) Uani 1 1 d . . .
H47A H 0.5400 0.1880 0.8651 0.043 Uiso 1 1 calc R . .
H47B H 0.4754 0.1773 0.6780 0.043 Uiso 1 1 calc R . .
C48 C 0.3371(3) 0.15790(6) 0.8096(4) 0.0269(6) Uani 1 1 d . . .
C49 C 0.2180(3) 0.17689(7) 0.8475(4) 0.0284(7) Uani 1 1 d . . .
C50 C 0.2204(4) 0.23069(6) 0.7054(4) 0.0350(8) Uani 1 1 d . . .
H50A H 0.1869 0.2540 0.7069 0.042 Uiso 1 1 calc R . .
H50B H 0.3345 0.2304 0.7024 0.042 Uiso 1 1 calc R . .
C51 C 0.2162(4) 0.21361(7) 0.8631(4) 0.0365(8) Uani 1 1 d . . .
H51A H 0.3125 0.2207 0.9548 0.044 Uiso 1 1 calc R . .
H51B H 0.1157 0.2204 0.8868 0.044 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
Zr1 O1 1.966(3) . ?
Zr1 N1 2.112(3) . ?
Zr1 C41 2.499(5) . ?
Zr1 C31 2.519(3) . ?
Zr1 C42 2.546(4) . ?
Zr1 C32 2.587(4) . ?
Zr1 C49 2.589(4) . ?
Zr1 C39 2.601(3) . ?
Zr1 C38 2.631(3) . ?
Zr1 C48 2.654(4) . ?
Zr1 C33 2.660(4) . ?
Zr1 C43 2.662(4) . ?
Zr1 X1A 2.305 . ?
Zr1 X1B 2.297 . ?
O1 C2 1.419(3) . ?
N1 C11 1.428(3) . ?
N1 C1 1.500(4) . ?
C1 C21 1.530(4) . ?
C1 C2 1.545(4) . ?
C1 H1A 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C12 1.410(4) . ?
C11 C16 1.410(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.499(4) . ?
C13 C14 1.382(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15A 0.9500 . ?
C16 C18 1.505(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.385(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.392(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.413(4) . ?
C31 C39 1.426(4) . ?
C31 H31A 1.0000 . ?
C32 C33 1.403(4) . ?
C32 H32A 1.0000 . ?
C33 C38 1.429(5) . ?
C33 C34 1.484(5) . ?
C34 C35 1.533(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.522(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.525(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.511(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.399(5) . ?
C39 C50 1.504(5) . ?
C41 C49 1.411(4) . ?
C41 C42 1.413(4) . ?
C41 H41A 1.0000 . ?
C42 C43 1.397(4) . ?
C42 H42A 1.0000 . ?
C43 C48 1.422(4) . ?
C43 C44 1.497(4) . ?
C44 C45 1.516(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.516(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.526(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.500(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.404(4) . ?
C49 C51 1.499(4) . ?
C50 C51 1.551(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
