#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060353.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_4060353
loop_
_publ_author_name
'R. Hermatschweiler'
'I. Fernandez'
'P. S. Pregosin'
'E. Watson'
'A. Albinati'
'S. Rizzato'
'L. F. Veiros'
'M. J. Calhorda'
_publ_section_title
;
 X-ray and 13C NMR studies on a Ru(IV) allyl complex. An explanation for
 the observed control of regioselectivity in allylic alkylation chemistry.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0490583
_journal_year                    2005
_chemical_formula_sum            'C32 H50 F3 N O3 P2 S Ti'
_chemical_formula_weight         695.63
_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                 103.524(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.823(2)
_cell_length_b                   20.914(6)
_cell_length_c                   18.009(5)
_cell_volume                     3597.4(16)
_diffrn_ambient_temperature      122(2)
_exptl_crystal_density_diffrn    1.284
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060353
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
Ti1 Ti 0.57302(11) 0.35591(6) 0.76054(6) 0.0226(3) Uani 1 1 d . . .
H31 H 0.746(6) 0.332(3) 0.716(3) 0.04(2) Uiso 1 1 d . . .
P2 P 0.73978(17) 0.42146(9) 0.86715(9) 0.0230(4) Uani 1 1 d . . .
C3 C 0.8145(6) 0.4641(3) 0.7982(3) 0.0215(16) Uani 1 1 d . . .
C4 C 0.7264(6) 0.4696(3) 0.7244(4) 0.0224(16) Uani 1 1 d . . .
N5 N 0.5921(5) 0.4416(2) 0.7104(3) 0.0170(12) Uani 1 1 d . . .
C6 C 0.4799(6) 0.4761(3) 0.6637(3) 0.0200(15) Uani 1 1 d . . .
C7 C 0.3626(6) 0.4397(3) 0.6234(3) 0.0208(16) Uani 1 1 d . . .
P8 P 0.36969(16) 0.35533(9) 0.63794(9) 0.0223(4) Uani 1 1 d . . .
C9 C 0.8928(6) 0.3935(3) 0.9411(3) 0.0265(17) Uani 1 1 d . . .
H9 H 0.9570 0.4309 0.9551 0.032 Uiso 1 1 calc R . .
C10 C 0.9738(7) 0.3423(4) 0.9092(4) 0.059(3) Uani 1 1 d . . .
H10A H 1.0658 0.3363 0.9440 0.089 Uiso 1 1 calc R . .
H10B H 0.9858 0.3556 0.8590 0.089 Uiso 1 1 calc R . .
H10C H 0.9217 0.3019 0.9042 0.089 Uiso 1 1 calc R . .
C11 C 0.8511(7) 0.3718(4) 1.0143(3) 0.046(2) Uani 1 1 d . . .
H11A H 0.7871 0.3353 1.0026 0.069 Uiso 1 1 calc R . .
H11B H 0.8046 0.4070 1.0343 0.069 Uiso 1 1 calc R . .
H11C H 0.9352 0.3591 1.0525 0.069 Uiso 1 1 calc R . .
C12 C 0.6593(6) 0.4832(3) 0.9170(4) 0.0310(18) Uani 1 1 d . . .
H12 H 0.6280 0.4610 0.9593 0.037 Uiso 1 1 calc R . .
C13 C 0.5294(6) 0.5120(3) 0.8653(4) 0.043(2) Uani 1 1 d . . .
H13A H 0.4867 0.5425 0.8945 0.064 Uiso 1 1 calc R . .
H13B H 0.4622 0.4780 0.8454 0.064 Uiso 1 1 calc R . .
H13C H 0.5552 0.5342 0.8227 0.064 Uiso 1 1 calc R . .
C14 C 0.7606(7) 0.5351(4) 0.9537(4) 0.050(2) Uani 1 1 d . . .
H14A H 0.7977 0.5568 0.9144 0.075 Uiso 1 1 calc R . .
H14B H 0.8380 0.5160 0.9916 0.075 Uiso 1 1 calc R . .
H14C H 0.7117 0.5662 0.9789 0.075 Uiso 1 1 calc R . .
C15 C 0.9494(6) 0.4892(3) 0.8104(4) 0.0263(17) Uani 1 1 d . . .
H15 H 1.0090 0.4852 0.8600 0.032 Uiso 1 1 calc R . .
C16 C 1.0014(6) 0.5192(3) 0.7557(4) 0.0266(17) Uani 1 1 d . . .
C17 C 1.1479(6) 0.5468(3) 0.7702(4) 0.039(2) Uani 1 1 d . . .
H17A H 1.1423 0.5934 0.7647 0.058 Uiso 1 1 calc R . .
H17B H 1.1966 0.5290 0.7332 0.058 Uiso 1 1 calc R . .
H17C H 1.1995 0.5359 0.8221 0.058 Uiso 1 1 calc R . .
C18 C 0.9128(6) 0.5230(3) 0.6825(4) 0.0279(17) Uani 1 1 d . . .
H18 H 0.9456 0.5431 0.6426 0.033 Uiso 1 1 calc R . .
C19 C 0.7804(6) 0.4986(3) 0.6674(4) 0.0239(16) Uani 1 1 d . . .
H19 H 0.7236 0.5014 0.6170 0.029 Uiso 1 1 calc R . .
C20 C 0.4769(7) 0.5422(3) 0.6574(3) 0.0270(17) Uani 1 1 d . . .
H20 H 0.5537 0.5667 0.6849 0.032 Uiso 1 1 calc R . .
C21 C 0.3631(6) 0.5727(3) 0.6114(3) 0.0288(17) Uani 1 1 d . . .
H21 H 0.3619 0.6181 0.6089 0.035 Uiso 1 1 calc R . .
C22 C 0.2500(6) 0.5383(3) 0.5687(3) 0.0240(17) Uani 1 1 d . . .
C23 C 0.1303(6) 0.5732(3) 0.5137(4) 0.039(2) Uani 1 1 d . . .
H23A H 0.0815 0.5433 0.4745 0.059 Uiso 1 1 calc R . .
H23B H 0.1686 0.6086 0.4892 0.059 Uiso 1 1 calc R . .
H23C H 0.0644 0.5900 0.5421 0.059 Uiso 1 1 calc R . .
C24 C 0.2506(6) 0.4734(3) 0.5756(3) 0.0252(17) Uani 1 1 d . . .
H24 H 0.1730 0.4499 0.5473 0.030 Uiso 1 1 calc R . .
C25 C 0.4069(6) 0.3212(3) 0.5510(4) 0.0340(19) Uani 1 1 d . . .
H25 H 0.4257 0.2746 0.5608 0.041 Uiso 1 1 calc R . .
C26 C 0.5386(7) 0.3505(4) 0.5362(4) 0.041(2) Uani 1 1 d . . .
H26A H 0.5686 0.3260 0.4964 0.062 Uiso 1 1 calc R . .
H26B H 0.6127 0.3497 0.5832 0.062 Uiso 1 1 calc R . .
H26C H 0.5199 0.3948 0.5191 0.062 Uiso 1 1 calc R . .
C27 C 0.2859(8) 0.3269(4) 0.4782(3) 0.062(3) Uani 1 1 d . . .
H27A H 0.2678 0.3721 0.4654 0.092 Uiso 1 1 calc R . .
H27B H 0.2011 0.3072 0.4877 0.092 Uiso 1 1 calc R . .
H27C H 0.3126 0.3050 0.4356 0.092 Uiso 1 1 calc R . .
C28 C 0.1906(6) 0.3298(3) 0.6377(4) 0.0286(17) Uani 1 1 d . . .
H28 H 0.1300 0.3402 0.5863 0.034 Uiso 1 1 calc R . .
C29 C 0.1880(6) 0.2577(3) 0.6478(4) 0.037(2) Uani 1 1 d . . .
H29A H 0.2472 0.2460 0.6977 0.056 Uiso 1 1 calc R . .
H29B H 0.2234 0.2368 0.6074 0.056 Uiso 1 1 calc R . .
H29C H 0.0917 0.2437 0.6449 0.056 Uiso 1 1 calc R . .
C30 C 0.1314(6) 0.3654(3) 0.6971(4) 0.0354(19) Uani 1 1 d . . .
H30A H 0.0345 0.3518 0.6933 0.053 Uiso 1 1 calc R . .
H30B H 0.1337 0.4115 0.6880 0.053 Uiso 1 1 calc R . .
H30C H 0.1879 0.3556 0.7483 0.053 Uiso 1 1 calc R . .
C31 C 0.6925(7) 0.2929(3) 0.7363(4) 0.0298(18) Uani 1 1 d . . .
C32 C 0.7387(7) 0.2286(3) 0.7201(4) 0.0287(18) Uani 1 1 d . . .
C33 C 0.7448(7) 0.2221(4) 0.6365(4) 0.045(2) Uani 1 1 d . . .
H33A H 0.6511 0.2289 0.6038 0.067 Uiso 1 1 calc R . .
H33B H 0.7778 0.1792 0.6277 0.067 Uiso 1 1 calc R . .
H33C H 0.8093 0.2542 0.6245 0.067 Uiso 1 1 calc R . .
C34 C 0.6377(8) 0.1809(4) 0.7386(5) 0.066(3) Uani 1 1 d . . .
H34A H 0.6395 0.1831 0.7932 0.099 Uiso 1 1 calc R . .
H34B H 0.6646 0.1378 0.7260 0.099 Uiso 1 1 calc R . .
H34C H 0.5431 0.1905 0.7087 0.099 Uiso 1 1 calc R . .
C35 C 0.8877(7) 0.2147(3) 0.7669(4) 0.044(2) Uani 1 1 d . . .
H35A H 0.9508 0.2488 0.7585 0.067 Uiso 1 1 calc R . .
H35B H 0.9196 0.1737 0.7508 0.067 Uiso 1 1 calc R . .
H35C H 0.8877 0.2127 0.8213 0.067 Uiso 1 1 calc R . .
O36 O 0.4491(4) 0.3210(2) 0.8234(2) 0.0425(14) Uani 1 1 d . . .
S37 S 0.4198(3) 0.32267(14) 0.89990(12) 0.0676(8) Uani 1 1 d . . .
O38 O 0.3124(8) 0.3696(3) 0.9036(4) 0.112(3) Uani 1 1 d . . .
O39 O 0.5382(7) 0.3191(5) 0.9600(3) 0.173(5) Uani 1 1 d . . .
C40 C 0.3355(9) 0.2484(5) 0.9003(5) 0.054(3) Uani 1 1 d . . .
F41 F 0.2178(4) 0.2448(2) 0.8492(2) 0.0683(16) Uani 1 1 d . . .
F42 F 0.4171(6) 0.2009(3) 0.8874(3) 0.109(2) Uani 1 1 d . . .
F43 F 0.3043(5) 0.2372(3) 0.9683(3) 0.0829(19) Uani 1 1 d . . .
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
Ti1 C31 1.883(7) . ?
Ti1 O36 1.985(5) . ?
Ti1 N5 2.034(5) . ?
Ti1 P2 2.603(2) . ?
Ti1 P8 2.6080(18) . ?
Ti1 H31 2.09(6) . ?
P2 C3 1.816(7) . ?
P2 C12 1.852(7) . ?
P2 C9 1.854(6) . ?
C3 C15 1.395(8) . ?
C3 C4 1.412(7) . ?
C4 C19 1.398(8) . ?
C4 N5 1.412(7) . ?
N5 C6 1.418(7) . ?
C6 C20 1.387(8) . ?
C6 C7 1.428(8) . ?
C7 C24 1.416(7) . ?
C7 P8 1.783(6) . ?
P8 C25 1.833(7) . ?
P8 C28 1.837(7) . ?
C9 C10 1.524(9) . ?
C9 C11 1.537(8) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.517(8) . ?
C12 C13 1.517(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.363(9) . ?
C15 H15 0.9500 . ?
C16 C18 1.402(8) . ?
C16 C17 1.516(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.364(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.382(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(8) . ?
C21 H21 0.9500 . ?
C22 C24 1.362(8) . ?
C22 C23 1.534(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C25 C26 1.511(9) . ?
C25 C27 1.555(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.521(8) . ?
C28 C30 1.526(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.469(9) . ?
C31 H31 1.08(6) . ?
C32 C34 1.499(9) . ?
C32 C33 1.527(9) . ?
C32 C35 1.536(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O36 S37 1.472(5) . ?
S37 O39 1.393(6) . ?
S37 O38 1.454(7) . ?
S37 C40 1.761(9) . ?
C40 F41 1.301(8) . ?
C40 F42 1.330(10) . ?
C40 F43 1.350(9) . ?
