#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100393.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_1100393
_chemical_formula_sum 'C25 H35 Cl7 N3 P3 Ti2'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2+z
3 1/2+x,-y,z
4 -x,-y,1/2+z
_cell_length_a 12.210(6)
_cell_length_b 14.075(4)
_cell_length_c 21.393(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ti 1.31
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.9431(1) 0.2381(1) 0.8410(1)
Cl1 Cl 0.9932(1) 0.0789(1) 0.8298(1)
Cl2 Cl 0.8023(1) 0.3363(1) 0.8038(1)
Cl3? Cl 1.0363(1) 0.2673(1) 0.7463(1)
Ti2 Ti 0.9294(1) 0.2559(1) 0.9828(1)
Cl4 Cl 1.0870(1) 0.1770(1) 1.0134(1)
Cl5 Cl 0.9056(1) 0.4179(1) 0.9964(1)
N1 N 0.8493(3) 0.2008(3) 0.9131(2)
N2 N 1.0322(3) 0.2997(3) 0.8947(2)
P1 P 0.7466(1) 0.1288(1) 0.9166(1)
C1 C 0.7022(5) 0.0965(4) 0.8399(3)
C2 C 0.7828(5) 0.0220(4) 0.9586(3)
C3 C 0.6283(4) 0.1810(4) 0.9533(3)
C4 C 0.5533(5) 0.1250(5) 0.9852(3)
C5 C 0.4575(5) 0.1672(5) 1.0084(3)
C6 C 0.4388(5) 0.2614(5) 1.0023(3)
C7 C 0.5140(6) 0.3184(5) 0.9713(3)
C8 C 0.6091(5) 0.2771(4) 0.9460(3)
P2 P 1.1337(1) 0.3727(1) 0.8886(1)
C9 C 1.1810(5) 0.4167(5) 0.9622(3)
C10 C 1.0963(5) 0.4739(4) 0.8443(3)
C11 C 1.2511(4) 0.3159(3) 0.8543(2)
C12 C 1.2618(5) 0.2168(4) 0.8598(3)
C13 C 1.3549(5) 0.1732(4) 0.8351(3)
C14 C 1.4339(5) 0.2237(5) 0.8050(3)
C15 C 1.4232(5) 0.3223(5) 0.7998(3)
C16 C 1.3326(5) 0.3678(4) 0.8246(3)
N3 N 0.8455(4) 0.2202(3) 1.0452(2)
P3 P 0.7951(1) 0.2247(1) 1.1139(1)
C17 C 0.6680(5) 0.2865(5) 1.1172(3)
C18 C 0.8883(6) 0.2846(6) 1.1647(3)
C19 C 0.7766(5) 0.1089(4) 1.1449(3)
C20 C 0.6810(5) 0.0793(4) 1.1734(3)
C21 C 0.6711(5) -0.0140(5) 1.1967(3)
C22 C 0.7597(7) -0.0744(5) 1.1925(3)
C23 C 0.8560(7) -0.0466(6) 1.1649(4)
C24 C 0.8637(6) 0.0442(6) 1.1412(4)
C25 C 0.7431(15) 0.6066(9) 0.6601(7)
Cl6 Cl 0.7984(4) 0.6939(3) 0.6247(2)
Cl7 Cl 0.6455(4) 0.5595(3) 0.6261(2)
Cl8? Cl 0.8554(7) 0.5231(4) 0.6756(3)
H1 H 0.7619(5) 0.0679(4) 0.8175(3)
H2 H 0.6779(5) 0.1522(4) 0.8180(3)
H3 H 0.6428(5) 0.0520(4) 0.8429(3)
H4 H 0.8069(5) 0.0383(4) 0.9999(3)
H5 H 0.8408(5) -0.0102(4) 0.9369(3)
H6 H 0.7201(5) -0.0189(4) 0.9612(3)
H7 H 0.5663(5) 0.0605(5) 0.9911(3)
H8 H 0.4058(5) 0.1296(5) 1.0285(3)
H9 H 0.3754(5) 0.2881(5) 1.0188(3)
H10 H 0.5016(6) 0.3833(5) 0.9674(3)
H11 H 0.6591(5) 0.3145(4) 0.9243(3)
H12 H 1.2025(5) 0.3643(5) 0.9883(3)
H13 H 1.1233(5) 0.4515(5) 0.9823(3)
H14 H 1.2427(5) 0.4578(5) 0.9557(3)
H15 H 1.0701(5) 0.4542(4) 0.8041(3)
H16 H 1.1590(5) 0.5143(4) 0.8391(3)
H17 H 1.0396(5) 0.5081(4) 0.8658(3)
H18 H 1.2080(5) 0.1810(4) 0.8796(3)
H19 H 1.3631(5) 0.1078(4) 0.8392(3)
H20 H 1.4944(5) 0.1930(5) 0.7880(3)
H21 H 1.4771(5) 0.3575(5) 0.7796(3)
H22 H 1.3263(5) 0.4334(4) 0.8213(3)
H23 H 0.6772(5) 0.3493(5) 1.1006(3)
H24 H 0.6440(5) 0.2906(5) 1.1599(3)
H25 H 0.6143(5) 0.2529(5) 1.0930(3)
H26 H 0.9006(6) 0.3479(6) 1.1496(3)
H27 H 0.9565(6) 0.2507(6) 1.1658(3)
H28 H 0.8579(6) 0.2874(6) 1.2061(3)
H29 H 0.6226(5) 0.1213(4) 1.1772(3)
H30 H 0.6059(5) -0.0344(5) 1.2147(3)
H31 H 0.7541(7) -0.1355(5) 1.2088(3)
H32 H 0.9150(7) -0.0882(6) 1.1622(4)
H33 H 0.9286(6) 0.0631(6) 1.1221(4)
_cod_database_code 1100393