#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178517 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062136.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_4062136
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C63 H79 N O3 Zr'
_chemical_formula_weight         989.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3020(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2970(2)
_cell_length_b                   15.7960(2)
_cell_length_c                   22.0160(3)
_cell_measurement_temperature    110(2)
_cell_volume                     5557.62(12)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.183
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.143487(15) 0.098209(15) 0.146809(11) 0.01503(10) Uani 1 1 d . . .
O2 O 0.03784(10) 0.12632(11) 0.17583(8) 0.0176(4) Uani 1 1 d . . .
O3 O 0.25276(11) 0.11792(11) 0.12290(8) 0.0171(4) Uani 1 1 d . . .
O4 O 0.08794(11) 0.22679(11) 0.06999(8) 0.0210(4) Uani 1 1 d . . .
N5 N 0.18130(13) 0.23620(14) 0.19308(9) 0.0167(5) Uani 1 1 d . . .
C6 C 0.08585(17) 0.03159(17) 0.05704(12) 0.0212(6) Uani 1 1 d . . .
H6A H 0.0288 0.0526 0.0398 0.025 Uiso 1 1 calc R . .
H6B H 0.1213 0.0366 0.0255 0.025 Uiso 1 1 calc R . .
C7 C 0.19219(17) -0.00313(18) 0.22000(12) 0.0228(6) Uani 1 1 d . . .
H7A H 0.1444 -0.0215 0.2384 0.027 Uiso 1 1 calc R . .
H7B H 0.2095 -0.0527 0.1980 0.027 Uiso 1 1 calc R . .
C8 C 0.08501(16) -0.05553(17) 0.08124(12) 0.0205(6) Uani 1 1 d . . .
C9 C 0.02170(19) -0.08131(18) 0.11199(12) 0.0264(7) Uani 1 1 d . . .
H9 H -0.0234 -0.0439 0.1138 0.032 Uiso 1 1 calc R . .
C10 C 0.0234(2) -0.1598(2) 0.13973(13) 0.0363(8) Uani 1 1 d . . .
H10 H -0.0201 -0.1754 0.1606 0.044 Uiso 1 1 calc R . .
C11 C 0.0877(2) -0.2158(2) 0.13741(14) 0.0417(9) Uani 1 1 d . . .
H11 H 0.0888 -0.2697 0.1567 0.050 Uiso 1 1 calc R . .
C12 C 0.1510(2) -0.1926(2) 0.10653(14) 0.0379(8) Uani 1 1 d . . .
H12 H 0.1953 -0.2309 0.1044 0.045 Uiso 1 1 calc R . .
C13 C 0.14949(18) -0.11398(18) 0.07904(13) 0.0274(7) Uani 1 1 d . . .
H13 H 0.1931 -0.0989 0.0581 0.033 Uiso 1 1 calc R . .
C14 C 0.26210(17) 0.01753(16) 0.27158(12) 0.0200(6) Uani 1 1 d . . .
C15 C 0.34513(17) 0.02157(17) 0.26303(12) 0.0229(6) Uani 1 1 d . . .
H15 H 0.3568 0.0109 0.2231 0.027 Uiso 1 1 calc R . .
C16 C 0.41045(18) 0.04071(18) 0.31149(14) 0.0284(7) Uani 1 1 d . . .
H16 H 0.4661 0.0428 0.3044 0.034 Uiso 1 1 calc R . .
C17 C 0.39576(19) 0.05682(19) 0.36984(14) 0.0320(7) Uani 1 1 d . . .
H17 H 0.4409 0.0694 0.4030 0.038 Uiso 1 1 calc R . .
C18 C 0.3146(2) 0.0545(2) 0.37960(13) 0.0335(7) Uani 1 1 d . . .
H18 H 0.3038 0.0660 0.4196 0.040 Uiso 1 1 calc R . .
C19 C 0.24878(18) 0.03544(19) 0.33126(12) 0.0262(7) Uani 1 1 d . . .
H19 H 0.1934 0.0345 0.3388 0.031 Uiso 1 1 calc R . .
C20 C -0.00313(16) 0.19087(17) 0.19793(11) 0.0180(6) Uani 1 1 d . . .
C21 C -0.09131(16) 0.19546(17) 0.18724(12) 0.0188(6) Uani 1 1 d . . .
C22 C -0.12531(16) 0.26668(18) 0.21055(12) 0.0205(6) Uani 1 1 d . . .
H22 H -0.1845 0.2713 0.2035 0.025 Uiso 1 1 calc R . .
C23 C -0.07807(17) 0.33170(17) 0.24364(12) 0.0206(6) Uani 1 1 d . . .
C24 C 0.00837(16) 0.32336(18) 0.25407(12) 0.0203(6) Uani 1 1 d . . .
H24 H 0.0426 0.3658 0.2768 0.024 Uiso 1 1 calc R . .
C25 C 0.04569(16) 0.25396(17) 0.23180(11) 0.0182(6) Uani 1 1 d . . .
C26 C 0.13947(16) 0.24194(18) 0.24777(11) 0.0191(6) Uani 1 1 d . . .
H26A H 0.1643 0.2899 0.2741 0.023 Uiso 1 1 calc R . .
H26B H 0.1517 0.1896 0.2726 0.023 Uiso 1 1 calc R . .
C27 C 0.16145(16) 0.31288(16) 0.15298(11) 0.0179(6) Uani 1 1 d . . .
H27A H 0.1522 0.3617 0.1790 0.022 Uiso 1 1 calc R . .
H27B H 0.2099 0.3263 0.1337 0.022 Uiso 1 1 calc R . .
C28 C 0.08648(16) 0.30069(16) 0.10379(11) 0.0181(6) Uani 1 1 d . . .
C29 C 0.02010(17) 0.34787(18) 0.07822(13) 0.0246(6) Uani 1 1 d . . .
H29 H 0.0045 0.4011 0.0926 0.029 Uiso 1 1 calc R . .
C30 C -0.02244(18) 0.30221(18) 0.02511(13) 0.0269(7) Uani 1 1 d . . .
H30 H -0.0717 0.3197 -0.0026 0.032 Uiso 1 1 calc R . .
C31 C 0.01968(18) 0.23070(18) 0.02176(12) 0.0257(7) Uani 1 1 d . . .
H31 H 0.0049 0.1886 -0.0092 0.031 Uiso 1 1 calc R . .
C32 C 0.27404(15) 0.23445(18) 0.21932(12) 0.0183(6) Uani 1 1 d . . .
H32A H 0.2885 0.2846 0.2463 0.022 Uiso 1 1 calc R . .
H32B H 0.2867 0.1835 0.2457 0.022 Uiso 1 1 calc R . .
C33 C 0.32932(16) 0.23377(17) 0.17181(12) 0.0194(6) Uani 1 1 d . . .
C34 C 0.39419(16) 0.29216(18) 0.17594(12) 0.0220(6) Uani 1 1 d . . .
H34 H 0.4016 0.3339 0.2076 0.026 Uiso 1 1 calc R . .
C35 C 0.44821(16) 0.29038(18) 0.13448(13) 0.0229(6) Uani 1 1 d . . .
C36 C 0.43437(16) 0.22944(18) 0.08798(13) 0.0233(6) Uani 1 1 d . . .
H36 H 0.4709 0.2282 0.0593 0.028 Uiso 1 1 calc R . .
C37 C 0.36995(16) 0.17005(17) 0.08104(12) 0.0197(6) Uani 1 1 d . . .
C38 C 0.31741(15) 0.17279(17) 0.12467(12) 0.0178(6) Uani 1 1 d . . .
C39 C -0.14673(16) 0.12414(18) 0.15409(13) 0.0222(6) Uani 1 1 d . . .
C40 C -0.13274(17) 0.11440(19) 0.08734(13) 0.0256(7) Uani 1 1 d . . .
H40A H -0.1663 0.0670 0.0673 0.038 Uiso 1 1 calc R . .
H40B H -0.0734 0.1034 0.0880 0.038 Uiso 1 1 calc R . .
H40C H -0.1497 0.1666 0.0642 0.038 Uiso 1 1 calc R . .
C41 C -0.12569(18) 0.04178(19) 0.19077(14) 0.0291(7) Uani 1 1 d . . .
H41A H -0.1415 0.0472 0.2313 0.044 Uiso 1 1 calc R . .
H41B H -0.0655 0.0308 0.1965 0.044 Uiso 1 1 calc R . .
H41C H -0.1566 -0.0053 0.1679 0.044 Uiso 1 1 calc R . .
C42 C -0.24039(17) 0.1413(2) 0.14982(14) 0.0303(7) Uani 1 1 d . . .
H42A H -0.2518 0.1487 0.1916 0.045 Uiso 1 1 calc R . .
H42B H -0.2729 0.0933 0.1296 0.045 Uiso 1 1 calc R . .
H42C H -0.2563 0.1928 0.1255 0.045 Uiso 1 1 calc R . .
C43 C -0.12278(17) 0.40672(18) 0.26751(13) 0.0254(6) Uani 1 1 d . . .
C44 C -0.1713(2) 0.4564(2) 0.21270(15) 0.0381(8) Uani 1 1 d . . .
H44A H -0.1323 0.4784 0.1878 0.057 Uiso 1 1 calc R . .
H44B H -0.2005 0.5037 0.2279 0.057 Uiso 1 1 calc R . .
H44C H -0.2121 0.4191 0.1872 0.057 Uiso 1 1 calc R . .
C45 C -0.1840(2) 0.3731(2) 0.30712(16) 0.0378(8) Uani 1 1 d . . .
H45A H -0.2095 0.4209 0.3249 0.057 Uiso 1 1 calc R . .
H45B H -0.1536 0.3375 0.3405 0.057 Uiso 1 1 calc R . .
H45C H -0.2279 0.3396 0.2810 0.057 Uiso 1 1 calc R . .
C46 C -0.06105(18) 0.4665(2) 0.30856(15) 0.0338(7) Uani 1 1 d . . .
H46A H -0.0219 0.4900 0.2844 0.051 Uiso 1 1 calc R . .
H46B H -0.0298 0.4349 0.3440 0.051 Uiso 1 1 calc R . .
H46C H -0.0920 0.5127 0.3235 0.051 Uiso 1 1 calc R . .
C47 C 0.52229(18) 0.3521(2) 0.13824(14) 0.0302(7) Uani 1 1 d . . .
C48 C 0.6029(2) 0.3010(3) 0.1483(2) 0.0563(11) Uani 1 1 d . . .
H48A H 0.6504 0.3393 0.1493 0.084 Uiso 1 1 calc R . .
H48B H 0.6005 0.2604 0.1144 0.084 Uiso 1 1 calc R . .
H48C H 0.6096 0.2705 0.1877 0.084 Uiso 1 1 calc R . .
C49 C 0.5155(2) 0.4002(2) 0.07599(16) 0.0432(9) Uani 1 1 d . . .
H49A H 0.4625 0.4314 0.0669 0.065 Uiso 1 1 calc R . .
H49B H 0.5175 0.3596 0.0427 0.065 Uiso 1 1 calc R . .
H49C H 0.5622 0.4401 0.0791 0.065 Uiso 1 1 calc R . .
C50 C 0.5242(2) 0.4179(2) 0.18831(17) 0.0516(10) Uani 1 1 d . . .
H50A H 0.5332 0.3900 0.2288 0.077 Uiso 1 1 calc R . .
H50B H 0.4708 0.4484 0.1813 0.077 Uiso 1 1 calc R . .
H50C H 0.5698 0.4579 0.1872 0.077 Uiso 1 1 calc R . .
C51 C 0.35601(18) 0.10608(17) 0.02713(13) 0.0226(6) Uani 1 1 d . . .
C52 C 0.35770(19) 0.01507(18) 0.05224(14) 0.0298(7) Uani 1 1 d . . .
H52A H 0.4129 0.0032 0.0776 0.045 Uiso 1 1 calc R . .
H52B H 0.3464 -0.0248 0.0175 0.045 Uiso 1 1 calc R . .
H52C H 0.3149 0.0089 0.0776 0.045 Uiso 1 1 calc R . .
C53 C 0.4233(2) 0.1121(2) -0.01191(14) 0.0340(8) Uani 1 1 d . . .
H53A H 0.4227 0.1689 -0.0299 0.051 Uiso 1 1 calc R . .
H53B H 0.4123 0.0700 -0.0452 0.051 Uiso 1 1 calc R . .
H53C H 0.4782 0.1012 0.0142 0.051 Uiso 1 1 calc R . .
C54 C 0.27050(19) 0.1250(2) -0.01547(13) 0.0282(7) Uani 1 1 d . . .
H54A H 0.2265 0.1248 0.0092 0.042 Uiso 1 1 calc R . .
H54B H 0.2584 0.0816 -0.0478 0.042 Uiso 1 1 calc R . .
H54C H 0.2725 0.1807 -0.0347 0.042 Uiso 1 1 calc R . .
C55 C 0.2546(3) 0.1310(4) 0.5393(2) 0.0812(16) Uani 1 1 d . . .
H55A H 0.2318 0.0985 0.5701 0.122 Uiso 1 1 calc R . .
H55B H 0.2847 0.1805 0.5592 0.122 Uiso 1 1 calc R . .
H55C H 0.2932 0.0953 0.5216 0.122 Uiso 1 1 calc R . .
C56 C 0.1872(2) 0.1584(3) 0.49071(17) 0.0599(12) Uani 1 1 d . . .
C57 C 0.1323(2) 0.1038(2) 0.45380(15) 0.0379(8) Uani 1 1 d . . .
H57 H 0.1395 0.0445 0.4593 0.045 Uiso 1 1 calc R . .
C58 C 0.0675(3) 0.1341(3) 0.40924(19) 0.0602(11) Uani 1 1 d . . .
H58 H 0.0311 0.0940 0.3856 0.072 Uiso 1 1 calc R . .
C59 C 0.0528(3) 0.2158(3) 0.3972(2) 0.0675(12) Uani 1 1 d . . .
H59 H 0.0075 0.2348 0.3661 0.081 Uiso 1 1 calc R . .
C60 C 0.1072(3) 0.2707(3) 0.4326(2) 0.0665(12) Uani 1 1 d . . .
H60 H 0.0985 0.3294 0.4242 0.080 Uiso 1 1 calc R . .
C61 C 0.1724(3) 0.2493(3) 0.4785(2) 0.0608(11) Uani 1 1 d . . .
H61 H 0.2069 0.2911 0.5018 0.073 Uiso 1 1 calc R . .
C62 C 0.6457(3) 0.1883(3) 0.3107(2) 0.0826(15) Uani 1 1 d . . .
H62A H 0.5875 0.1689 0.3035 0.124 Uiso 1 1 calc R . .
H62B H 0.6739 0.1633 0.2796 0.124 Uiso 1 1 calc R . .
H62C H 0.6470 0.2501 0.3077 0.124 Uiso 1 1 calc R . .
C63 C 0.6892(3) 0.1617(2) 0.37333(18) 0.0523(10) Uani 1 1 d . . .
C64 C 0.6480(3) 0.1511(2) 0.42109(16) 0.0479(9) Uani 1 1 d . . .
H64 H 0.5889 0.1573 0.4132 0.057 Uiso 1 1 calc R . .
C65 C 0.6894(3) 0.1317(3) 0.4808(2) 0.0634(12) Uani 1 1 d . . .
H65 H 0.6580 0.1239 0.5125 0.076 Uiso 1 1 calc R . .
C66 C 0.7740(3) 0.1235(3) 0.4947(2) 0.0655(12) Uani 1 1 d . . .
H66 H 0.8024 0.1117 0.5358 0.079 Uiso 1 1 calc R . .
C67 C 0.8185(3) 0.1330(3) 0.4458(2) 0.0613(11) Uani 1 1 d . . .
H67 H 0.8777 0.1266 0.4541 0.074 Uiso 1 1 calc R . .
C68 C 0.7777(3) 0.1510(2) 0.3873(2) 0.0571(10) Uani 1 1 d . . .
H68 H 0.8087 0.1566 0.3552 0.069 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 O3 1.9781(17) . ?
Zr1 O2 2.0002(17) . ?
Zr1 C6 2.273(3) . ?
Zr1 C7 2.299(3) . ?
Zr1 N5 2.434(2) . ?
Zr1 O4 2.6842(18) . ?
O2 C20 1.360(3) . ?
O3 C38 1.359(3) . ?
O4 C31 1.380(3) . ?
O4 C28 1.387(3) . ?
N5 C27 1.496(3) . ?
N5 C26 1.498(3) . ?
N5 C32 1.509(3) . ?
C6 C8 1.477(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C14 1.479(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.401(4) . ?
C8 C13 1.407(4) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.402(4) . ?
C14 C15 1.404(4) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.396(4) . ?
C20 C21 1.412(4) . ?
C21 C22 1.396(4) . ?
C21 C39 1.536(4) . ?
C22 C23 1.400(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 C43 1.537(4) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.511(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.478(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.343(4) . ?
C29 C30 1.432(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.331(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.509(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.392(4) . ?
C33 C38 1.401(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C47 1.541(4) . ?
C36 C37 1.394(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(4) . ?
C37 C51 1.541(4) . ?
C39 C41 1.534(4) . ?
C39 C42 1.535(4) . ?
C39 C40 1.538(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.524(4) . ?
C43 C46 1.537(4) . ?
C43 C45 1.543(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C50 1.511(5) . ?
C47 C48 1.520(5) . ?
C47 C49 1.552(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.523(4) . ?
C51 C52 1.539(4) . ?
C51 C54 1.549(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.442(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.385(5) . ?
C56 C61 1.471(6) . ?
C57 C58 1.378(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.331(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.369(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.358(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.481(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.363(5) . ?
C63 C68 1.425(5) . ?
C64 C65 1.390(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.358(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.419(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.359(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
