_symmetry_cell_setting            'Orthorhombic' 
_symmetry_space_group_name_H-M    'P 21 21 21 ' 

_cell_length_a                    7.0669(2)
_cell_length_b                    12.7144(3)
_cell_length_c                    18.4571(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1658.40(8)
_cell_formula_units_Z                    4

_diffrn_ambient_temperature        150
_diffrn_radiation_wavelength       0.71073
_diffrn_radiation_type            'Mo K\a'
_diffrn_measurement_device_type   'Nonius KappaCCD' 
_diffrn_radiation_monochromator   'graphite' 
_diffrn_measurement_device        'Area' 

_refine_ls_number_reflns          2451 
_refine_ls_number_parameters      164 
_oxford_refine_ls_R_factor_ref    0.0333 
_refine_ls_wR_factor_ref          0.0378 
_refine_ls_goodness_of_fit_ref    1.0571 
_refine_ls_shift/su_max           0.0005844 
_refine_ls_shift/su_mean          0.0000262 
 
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ti1 Ti 0.48185(6) 0.57390(4) 0.33475(3) 0.0294 1.0000 Uani . . . . . . 
Cl1 Cl 0.31280(12) 0.72551(7) 0.37006(4) 0.0479 1.0000 Uani . . . . . . 
Cl2 Cl 0.31504(12) 0.51118(7) 0.23223(4) 0.0459 1.0000 Uani . . . . . . 
N1 N 0.4386(4) 0.4837(2) 0.39964(13) 0.0381 1.0000 Uani . . . . . . 
N2 N 0.7517(3) 0.6501(2) 0.37375(13) 0.0347 1.0000 Uani . . . . . . 
N3 N 0.6810(4) 0.6693(2) 0.25155(12) 0.0354 1.0000 Uani . . . . . . 
N4 N 0.7598(3) 0.5064(2) 0.29780(13) 0.0343 1.0000 Uani . . . . . . 
O1 O 0.4272(4) 0.39927(18) 0.44587(13) 0.0569 1.0000 Uani . . . . . . 
C1 C 0.3594(5) 0.4269(3) 0.51930(15) 0.0436 1.0000 Uani . . . . . . 
C2 C 0.3589(8) 0.3221(3) 0.5580(2) 0.0692 1.0000 Uani . . . . . . 
C3 C 0.4962(7) 0.5032(4) 0.55283(18) 0.0640 1.0000 Uani . . . . . . 
C4 C 0.1641(6) 0.4727(4) 0.5139(2) 0.0693 1.0000 Uani . . . . . . 
C5 C 0.8590(4) 0.5540(3) 0.35987(16) 0.0394 1.0000 Uani . . . . . . 
C6 C 0.7727(4) 0.7224(3) 0.31218(16) 0.0391 1.0000 Uani . . . . . . 
C7 C 0.7819(4) 0.5732(3) 0.23381(16) 0.0382 1.0000 Uani . . . . . . 
C8 C 0.7982(5) 0.6991(3) 0.44380(19) 0.0521 1.0000 Uani . . . . . . 
C9 C 0.6512(6) 0.7378(3) 0.1888(2) 0.0552 1.0000 Uani . . . . . . 
C10 C 0.8158(6) 0.3979(3) 0.2862(2) 0.0581 1.0000 Uani . . . . . . 
H21 H 0.3169 0.3300 0.6066 0.0874 1.0000 Uiso R . . . . . 
H22 H 0.4830 0.2934 0.5578 0.0874 1.0000 Uiso R . . . . . 
H23 H 0.2756 0.2763 0.5328 0.0874 1.0000 Uiso R . . . . . 
H31 H 0.4541 0.5219 0.6000 0.0752 1.0000 Uiso R . . . . . 
H32 H 0.6172 0.4710 0.5560 0.0752 1.0000 Uiso R . . . . . 
H33 H 0.5047 0.5646 0.5236 0.0752 1.0000 Uiso R . . . . . 
H41 H 0.1213 0.4907 0.5611 0.0853 1.0000 Uiso R . . . . . 
H42 H 0.1648 0.5337 0.4842 0.0853 1.0000 Uiso R . . . . . 
H43 H 0.0817 0.4216 0.4935 0.0853 1.0000 Uiso R . . . . . 
H51 H 0.9869 0.5694 0.3482 0.0486 1.0000 Uiso R . . . . . 
H52 H 0.8551 0.5085 0.4007 0.0486 1.0000 Uiso R . . . . . 
H61 H 0.7104 0.7870 0.3221 0.0474 1.0000 Uiso R . . . . . 
H62 H 0.9026 0.7355 0.3025 0.0474 1.0000 Uiso R . . . . . 
H71 H 0.9118 0.5869 0.2245 0.0455 1.0000 Uiso R . . . . . 
H72 H 0.7267 0.5406 0.1926 0.0455 1.0000 Uiso R . . . . . 
H81 H 0.7244 0.7610 0.4496 0.0655 1.0000 Uiso R . . . . . 
H82 H 0.9287 0.7168 0.4451 0.0655 1.0000 Uiso R . . . . . 
H83 H 0.7705 0.6513 0.4819 0.0655 1.0000 Uiso R . . . . . 
H91 H 0.5928 0.6994 0.1508 0.0706 1.0000 Uiso R . . . . . 
H92 H 0.7700 0.7640 0.1728 0.0706 1.0000 Uiso R . . . . . 
H93 H 0.5723 0.7949 0.2025 0.0706 1.0000 Uiso R . . . . . 
H101 H 0.7497 0.3697 0.2459 0.0713 1.0000 Uiso R . . . . . 
H102 H 0.9482 0.3946 0.2774 0.0713 1.0000 Uiso R . . . . . 
H103 H 0.7862 0.3583 0.3284 0.0713 1.0000 Uiso R . . . . . 

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.0257(2) 0.0371(2) 0.0254(2) -0.0005(2) -0.0002(2) -0.0013(2) 
Cl1 0.0423(4) 0.0513(5) 0.0500(4) -0.0049(4) 0.0073(4) 0.0099(4) 
Cl2 0.0421(4) 0.0594(5) 0.0363(4) -0.0040(4) -0.0104(3) -0.0060(4) 
N1 0.0465(15) 0.0406(14) 0.0272(12) 0.0061(11) 0.0021(10) -0.0063(11) 
N2 0.0322(11) 0.0394(14) 0.0324(12) -0.0035(11) -0.0020(10) -0.0021(11) 
N3 0.0337(12) 0.0406(14) 0.0320(13) 0.0052(10) 0.0018(11) 0.0023(11) 
N4 0.0308(12) 0.0356(13) 0.0366(13) -0.0016(11) -0.0021(10) 0.0031(10) 
O1 0.094(2) 0.0392(13) 0.0377(12) 0.0063(10) 0.0098(13) 0.0036(12) 
C1 0.0498(18) 0.0523(18) 0.0288(14) 0.0056(15) 0.0009(13) 0.0009(17) 
C2 0.094(3) 0.059(2) 0.054(2) 0.0218(19) 0.002(2) 0.000(2) 
C3 0.071(2) 0.082(3) 0.0389(17) 0.0018(18) -0.002(2) -0.013(3) 
C4 0.054(2) 0.098(3) 0.056(2) 0.022(2) 0.0023(19) 0.010(2) 
C5 0.0313(14) 0.0457(18) 0.0412(16) -0.0017(13) -0.0082(12) 0.0033(13) 
C6 0.0363(15) 0.0384(16) 0.0425(17) 0.0031(13) 0.0025(13) -0.0055(13) 
C7 0.0326(14) 0.0465(16) 0.0356(14) -0.0022(15) 0.0087(12) 0.0032(14) 
C8 0.0444(19) 0.065(2) 0.0475(19) -0.0142(17) -0.0072(16) -0.0124(17) 
C9 0.059(2) 0.060(2) 0.0461(19) 0.0166(16) 0.0010(17) -0.0004(18) 
C10 0.052(2) 0.044(2) 0.078(3) -0.0106(17) -0.0049(19) 0.0085(16)