#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060402.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_4060402
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049105r
_journal_year                    2005
_chemical_formula_moiety         'C21 H29 N O Zr'
_chemical_formula_sum            'C21 H29 N O Zr'
_chemical_formula_weight         402.69
_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
_cell_angle_beta                 104.344(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9810(7)
_cell_length_b                   17.469(2)
_cell_length_c                   14.626(1)
_cell_measurement_temperature    123.2
_cell_volume                     1975.6(3)
_exptl_crystal_density_diffrn    1.354
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060402
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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 0.47885(5) 0.18304(2) 0.30608(3) 0.0190(1) Uani 1.00 d . . .
O1 O 0.3401(3) 0.2970(2) 0.2788(2) 0.0223(8) Uani 1.00 d . . .
N1 N 0.3615(4) 0.1360(2) 0.1967(2) 0.0204(10) Uani 1.00 d . . .
C1 C 0.2599(6) 0.1234(3) 0.3874(3) 0.033(1) Uani 1.00 d . . .
C2 C 0.3041(7) 0.1930(3) 0.4332(4) 0.042(2) Uani 1.00 d . . .
C3 C 0.4765(8) 0.1883(3) 0.4853(3) 0.045(2) Uani 1.00 d . . .
C4 C 0.5395(6) 0.1158(3) 0.4698(3) 0.039(2) Uani 1.00 d . . .
C5 C 0.4050(6) 0.0762(2) 0.4093(3) 0.030(1) Uani 1.00 d . . .
C6 C 0.6961(6) 0.2646(4) 0.2448(4) 0.048(2) Uani 1.00 d . . .
C7 C 0.7402(6) 0.2826(3) 0.3404(4) 0.037(2) Uani 1.00 d . . .
C8 C 0.8086(6) 0.2182(3) 0.3900(4) 0.043(2) Uani 1.00 d . . .
C9 C 0.8019(6) 0.1595(3) 0.3241(6) 0.058(2) Uani 1.00 d . . .
C10 C 0.7397(7) 0.1889(4) 0.2347(5) 0.063(2) Uani 1.00 d . . .
C11 C 0.2668(6) 0.0902(3) 0.1177(3) 0.030(1) Uani 1.00 d . . .
C12 C 0.2393(9) 0.0106(3) 0.1513(4) 0.067(2) Uani 1.00 d . . .
C13 C 0.0971(7) 0.1294(3) 0.0708(4) 0.060(2) Uani 1.00 d . . .
C14 C 0.3743(8) 0.0831(3) 0.0446(4) 0.059(2) Uani 1.00 d . . .
C15 C 0.1534(5) 0.3073(2) 0.2374(3) 0.023(1) Uani 1.00 d . . .
C16 C 0.0838(6) 0.3834(3) 0.2588(3) 0.030(1) Uani 1.00 d . . .
C17 C -0.0353(6) 0.4068(3) 0.1620(3) 0.040(2) Uani 1.00 d . . .
C18 C 0.0947(7) 0.4267(3) 0.1025(3) 0.036(1) Uani 1.00 d . . .
C19 C 0.2717(6) 0.4111(3) 0.1718(3) 0.032(1) Uani 1.00 d . . .
C20 C 0.2757(5) 0.3253(2) 0.1811(3) 0.024(1) Uani 1.00 d . . .
C21 C 0.2375(7) 0.4363(3) 0.2655(3) 0.039(2) Uani 1.00 d . . .
C100 C 0.3970 0.1393 0.4370 0.0025 Uiso 0.00 d P . .
C101 C 0.7573 0.2288 0.3068 0.0025 Uiso 0.00 d P . .
H1 H 0.1500 0.1103 0.3481 0.0400 Uiso 1.00 calc . . .
H2 H 0.2304 0.2362 0.4297 0.0507 Uiso 1.00 calc . . .
H3 H 0.5396 0.2273 0.5243 0.0543 Uiso 1.00 calc . . .
H4 H 0.6531 0.0971 0.4957 0.0469 Uiso 1.00 calc . . .
H5 H 0.4113 0.0255 0.3869 0.0355 Uiso 1.00 calc . . .
H6 H 0.6447 0.2985 0.1949 0.0574 Uiso 1.00 calc . . .
H7 H 0.7258 0.3311 0.3669 0.0442 Uiso 1.00 calc . . .
H8 H 0.8521 0.2143 0.4565 0.0512 Uiso 1.00 calc . . .
H9 H 0.8347 0.1078 0.3386 0.0693 Uiso 1.00 calc . . .
H10 H 0.7289 0.1623 0.1770 0.0754 Uiso 1.00 calc . . .
H11 H 0.1747 0.0135 0.1977 0.0801 Uiso 1.00 calc . . .
H12 H 0.1776 -0.0191 0.0994 0.0801 Uiso 1.00 calc . . .
H13 H 0.3481 -0.0125 0.1778 0.0801 Uiso 1.00 calc . . .
H14 H 0.1203 0.1781 0.0476 0.0722 Uiso 1.00 calc . . .
H15 H 0.0350 0.0988 0.0199 0.0722 Uiso 1.00 calc . . .
H16 H 0.0300 0.1359 0.1156 0.0722 Uiso 1.00 calc . . .
H17 H 0.4824 0.0600 0.0730 0.0713 Uiso 1.00 calc . . .
H18 H 0.3138 0.0524 -0.0067 0.0713 Uiso 1.00 calc . . .
H19 H 0.3932 0.1326 0.0220 0.0713 Uiso 1.00 calc . . .
H20 H 0.0791 0.2642 0.2224 0.0274 Uiso 1.00 calc . . .
H21 H 0.0326 0.3845 0.3109 0.0355 Uiso 1.00 calc . . .
H22 H -0.1083 0.3655 0.1346 0.0476 Uiso 1.00 calc . . .
H23 H -0.1042 0.4499 0.1682 0.0476 Uiso 1.00 calc . . .
H24 H 0.0779 0.3948 0.0484 0.0435 Uiso 1.00 calc . . .
H25 H 0.0845 0.4789 0.0834 0.0435 Uiso 1.00 calc . . .
H26 H 0.3691 0.4337 0.1561 0.0389 Uiso 1.00 calc . . .
H27 H 0.2824 0.2939 0.1291 0.0283 Uiso 1.00 calc . . .
H28 H 0.2080 0.4889 0.2663 0.0474 Uiso 1.00 calc . . .
H29 H 0.3311 0.4253 0.3181 0.0474 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 2.265(3) . . yes
ZR1 N1 1.836(3) . . yes
ZR1 C1 2.566(4) . . yes
ZR1 C2 2.592(5) . . yes
ZR1 C3 2.627(5) . . yes
ZR1 C4 2.603(4) . . yes
ZR1 C5 2.560(4) . . yes
ZR1 C6 2.571(5) . . yes
ZR1 C9 2.559(5) . . yes
ZR1 C10 2.552(5) . . yes
ZR1 C100 2.3010(4) . . yes
ZR1 C101 2.3591(4) . . yes
O1 C15 1.473(5) . . yes
O1 C20 1.478(4) . . yes
N1 C11 1.453(5) . . yes
C1 C2 1.391(7) . . yes
C1 C5 1.393(6) . . yes
C1 C100 1.186(5) . . yes
C2 C3 1.400(8) . . yes
C2 C100 1.189(5) . . yes
C3 C4 1.401(7) . . yes
C3 C100 1.187(5) . . yes
C4 C5 1.393(6) . . yes
C4 C100 1.193(5) . . yes
C5 C100 1.182(4) . . yes
C6 C7 1.391(7) . . yes
C6 C10 1.384(8) . . yes
C6 C101 1.111(5) . . yes
C7 C8 1.377(7) . . yes
C7 C101 1.085(5) . . yes
C8 C9 1.399(8) . . yes
C8 C101 1.198(5) . . yes
C9 C10 1.378(8) . . yes
C9 C101 1.269(5) . . yes
C10 C101 1.242(6) . . yes
C11 C12 1.508(7) . . yes
C11 C13 1.521(7) . . yes
C11 C14 1.533(7) . . yes
C15 C16 1.504(6) . . yes
C15 C20 1.458(6) . . yes
C16 C17 1.552(6) . . yes
C16 C21 1.519(7) . . yes
C17 C18 1.550(7) . . yes
C18 C19 1.546(6) . . yes
C19 C20 1.504(6) . . yes
C19 C21 1.526(7) . . yes
