#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060405.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_4060405
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049105r
_journal_year                    2005
_chemical_formula_sum            'C34 H39 N2 O2 S Zr'
_chemical_formula_weight         630.97
_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                 101.345(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.642(1)
_cell_length_b                   12.797(1)
_cell_length_c                   15.890(1)
_cell_measurement_temperature    153.2
_cell_volume                     2919.3(4)
_exptl_crystal_density_diffrn    1.436
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060405
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 0.27418(3) 0.33020(4) 0.58946(3) 0.0262(2) Uani 1.00 d . . .
S1 S 0.2540(1) 0.3929(1) 0.37621(9) 0.0370(4) Uani 1.00 d . . .
O1 O 0.3321(3) 0.3666(3) 0.3366(2) 0.047(1) Uani 1.00 d . . .
O2 O 0.1794(3) 0.3185(3) 0.3688(2) 0.050(1) Uani 1.00 d . . .
N1 N 0.3488(3) 0.4605(3) 0.6427(3) 0.029(1) Uani 1.00 d . . .
N2 N 0.2877(3) 0.4183(3) 0.4756(3) 0.028(1) Uani 1.00 d . . .
C1 C 0.4310(4) 0.2383(4) 0.5948(4) 0.040(2) Uani 1.00 d . . .
C2 C 0.3752(4) 0.2095(5) 0.5173(4) 0.040(2) Uani 1.00 d . . .
C3 C 0.3029(4) 0.1478(4) 0.5358(4) 0.048(2) Uani 1.00 d . . .
C4 C 0.3147(5) 0.1396(5) 0.6253(5) 0.050(2) Uani 1.00 d . . .
C5 C 0.3927(4) 0.1979(5) 0.6615(4) 0.044(2) Uani 1.00 d . . .
C6 C 0.1377(3) 0.4097(4) 0.6418(4) 0.036(2) Uani 1.00 d . . .
C7 C 0.1073(4) 0.4020(5) 0.5525(4) 0.039(2) Uani 1.00 d . . .
C8 C 0.0980(4) 0.2958(5) 0.5307(4) 0.049(2) Uani 1.00 d . . .
C9 C 0.1224(4) 0.2384(5) 0.6057(4) 0.046(2) Uani 1.00 d . . .
C10 C 0.1480(4) 0.3063(5) 0.6749(4) 0.039(2) Uani 1.00 d . . .
C11 C 0.3843(3) 0.5313(4) 0.5831(3) 0.033(2) Uani 1.00 d . . .
C12 C 0.3775(4) 0.4749(4) 0.4974(4) 0.035(2) Uani 1.00 d . . .
C13 C 0.3888(4) 0.4820(4) 0.7345(4) 0.034(2) Uani 1.00 d . . .
C14 C 0.3408(4) 0.4111(5) 0.7909(4) 0.045(2) Uani 1.00 d . . .
C15 C 0.4937(4) 0.4580(5) 0.7568(4) 0.049(2) Uani 1.00 d . . .
C16 C 0.3723(4) 0.5958(5) 0.7598(4) 0.044(2) Uani 1.00 d . . .
C17 C 0.3387(4) 0.6378(4) 0.5657(4) 0.036(2) Uani 1.00 d . . .
C18 C 0.3939(5) 0.7239(5) 0.5628(4) 0.052(2) Uani 1.00 d . . .
C19 C 0.3552(7) 0.8218(5) 0.5394(5) 0.074(3) Uani 1.00 d . . .
C20 C 0.2599(7) 0.8317(5) 0.5172(5) 0.081(3) Uani 1.00 d . . .
C21 C 0.2041(5) 0.7458(6) 0.5199(5) 0.069(3) Uani 1.00 d . . .
C22 C 0.2433(4) 0.6487(5) 0.5451(4) 0.047(2) Uani 1.00 d . . .
C23 C 0.2071(4) 0.5106(4) 0.3280(3) 0.032(2) Uani 1.00 d . . .
C24 C 0.2568(4) 0.5704(4) 0.2811(4) 0.039(2) Uani 1.00 d . . .
C25 C 0.2204(4) 0.6648(5) 0.2466(4) 0.046(2) Uani 1.00 d . . .
C26 C 0.1347(4) 0.6998(4) 0.2592(4) 0.044(2) Uani 1.00 d . . .
C27 C 0.0861(4) 0.6376(6) 0.3063(4) 0.053(2) Uani 1.00 d . . .
C28 C 0.1207(4) 0.5429(5) 0.3397(4) 0.044(2) Uani 1.00 d . . .
C29 C 0.0943(5) 0.8025(5) 0.2212(6) 0.073(3) Uani 1.00 d . . .
C30 C 0.0507(7) 0.0054(9) 0.4897(8) 0.126(4) Uiso 1.00 d . . .
C31 C 0.0216(8) 0.0184(9) 0.4046(8) 0.133(4) Uiso 1.00 d . . .
C32 C 0.088(1) 0.044(1) 0.3632(10) 0.068(4) Uiso 0.50 d P . .
C100 C 0.3633 0.1866 0.5869 0.0025 Uiso 0.00 d P . .
C101 C 0.1227 0.3304 0.6011 0.0025 Uiso 0.00 d P . .
H1 H 0.4862 0.2790 0.6013 0.0482 Uiso 1.00 calc . . .
H2 H 0.3844 0.2282 0.4617 0.0481 Uiso 1.00 calc . . .
H3 H 0.2543 0.1168 0.4950 0.0572 Uiso 1.00 calc . . .
H4 H 0.2762 0.1012 0.6559 0.0604 Uiso 1.00 calc . . .
H5 H 0.4158 0.2083 0.7210 0.0526 Uiso 1.00 calc . . .
H6 H 0.1493 0.4724 0.6742 0.0431 Uiso 1.00 calc . . .
H7 H 0.0952 0.4590 0.5135 0.0465 Uiso 1.00 calc . . .
H8 H 0.0785 0.2681 0.4745 0.0591 Uiso 1.00 calc . . .
H9 H 0.1217 0.1643 0.6094 0.0547 Uiso 1.00 calc . . .
H10 H 0.1685 0.2871 0.7333 0.0466 Uiso 1.00 calc . . .
H11 H 0.4485 0.5428 0.6059 0.0394 Uiso 1.00 calc . . .
H12 H 0.4273 0.4265 0.5016 0.0421 Uiso 1.00 calc . . .
H13 H 0.3812 0.5245 0.4538 0.0421 Uiso 1.00 calc . . .
H14 H 0.3508 0.3400 0.7782 0.0539 Uiso 1.00 calc . . .
H15 H 0.3661 0.4244 0.8497 0.0539 Uiso 1.00 calc . . .
H16 H 0.2758 0.4253 0.7796 0.0539 Uiso 1.00 calc . . .
H17 H 0.5255 0.5004 0.7227 0.0588 Uiso 1.00 calc . . .
H18 H 0.5167 0.4725 0.8158 0.0588 Uiso 1.00 calc . . .
H19 H 0.5038 0.3864 0.7457 0.0588 Uiso 1.00 calc . . .
H20 H 0.3073 0.6094 0.7500 0.0525 Uiso 1.00 calc . . .
H21 H 0.3985 0.6060 0.8188 0.0525 Uiso 1.00 calc . . .
H22 H 0.4009 0.6422 0.7261 0.0525 Uiso 1.00 calc . . .
H23 H 0.4597 0.7167 0.5769 0.0625 Uiso 1.00 calc . . .
H24 H 0.3943 0.8810 0.5389 0.0886 Uiso 1.00 calc . . .
H25 H 0.2327 0.8977 0.5000 0.0974 Uiso 1.00 calc . . .
H26 H 0.1383 0.7527 0.5045 0.0832 Uiso 1.00 calc . . .
H27 H 0.2043 0.5901 0.5481 0.0566 Uiso 1.00 calc . . .
H28 H 0.3158 0.5473 0.2723 0.0463 Uiso 1.00 calc . . .
H29 H 0.2548 0.7058 0.2139 0.0552 Uiso 1.00 calc . . .
H30 H 0.0274 0.6607 0.3160 0.0641 Uiso 1.00 calc . . .
H31 H 0.0853 0.5004 0.3704 0.0527 Uiso 1.00 calc . . .
H32 H 0.0371 0.7897 0.1827 0.0874 Uiso 1.00 calc . . .
H33 H 0.0838 0.8473 0.2659 0.0874 Uiso 1.00 calc . . .
H34 H 0.1369 0.8346 0.1911 0.0874 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 N1 2.080(4) . . yes
ZR1 N2 2.174(4) . . yes
ZR1 C1 2.566(5) . . yes
ZR1 C2 2.561(5) . . yes
ZR1 C3 2.549(6) . . yes
ZR1 C4 2.548(6) . . yes
ZR1 C5 2.531(6) . . yes
ZR1 C6 2.524(5) . . yes
ZR1 C7 2.568(5) . . yes
ZR1 C8 2.602(6) . . yes
ZR1 C9 2.572(5) . . yes
ZR1 C10 2.517(5) . . yes
ZR1 C100 2.2584(5) . . yes
ZR1 C101 2.2619(5) . . yes
S1 O1 1.450(4) . . yes
S1 O2 1.436(4) . . yes
S1 N2 1.592(4) . . yes
S1 C23 1.766(5) . . yes
N1 C11 1.476(6) . . yes
N1 C13 1.487(6) . . yes
N2 C12 1.481(6) . . yes
C1 C2 1.388(8) . . yes
C1 C5 1.391(8) . . yes
C2 C3 1.397(8) . . yes
C3 C4 1.403(9) . . yes
C4 C5 1.390(9) . . yes
C6 C7 1.406(8) . . yes
C6 C10 1.420(8) . . yes
C7 C8 1.404(8) . . yes
C8 C9 1.386(8) . . yes
C9 C10 1.394(8) . . yes
C11 C12 1.528(7) . . yes
C11 C17 1.518(8) . . yes
C13 C14 1.539(8) . . yes
C13 C15 1.538(7) . . yes
C13 C16 1.543(8) . . yes
C17 C18 1.373(8) . . yes
C17 C22 1.377(8) . . yes
C18 C19 1.395(10) . . yes
C19 C20 1.38(1) . . yes
C20 C21 1.38(1) . . yes
C21 C22 1.394(9) . . yes
C23 C24 1.372(7) . . yes
C23 C28 1.377(7) . . yes
C24 C25 1.389(8) . . yes
C25 C26 1.383(8) . . yes
C26 C27 1.382(9) . . yes
C26 C29 1.516(8) . . yes
C27 C28 1.379(8) . . yes
C30 C30 1.59(2) . 3_556 yes
C30 C31 1.35(1) . . yes
C31 C32 1.32(2) . . yes
C1 H1 0.950 . . no
C2 H2 0.950 . . no
C3 H3 0.950 . . no
C4 H4 0.950 . . no
C5 H5 0.950 . . no
C6 H6 0.950 . . no
C7 H7 0.950 . . no
C8 H8 0.950 . . no
C9 H9 0.950 . . no
C10 H10 0.950 . . no
C11 H11 0.950 . . no
C12 H12 0.950 . . no
C12 H13 0.950 . . no
C14 H14 0.950 . . no
C14 H15 0.950 . . no
C14 H16 0.950 . . no
C15 H17 0.950 . . no
C15 H18 0.950 . . no
C15 H19 0.950 . . no
C16 H20 0.950 . . no
C16 H21 0.950 . . no
C16 H22 0.950 . . no
C18 H23 0.950 . . no
C19 H24 0.950 . . no
C20 H25 0.950 . . no
C21 H26 0.950 . . no
C22 H27 0.950 . . no
C24 H28 0.950 . . no
C25 H29 0.950 . . no
C27 H30 0.950 . . no
C28 H31 0.950 . . no
C29 H32 0.950 . . no
C29 H33 0.950 . . no
C29 H34 0.950 . . no
