 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C16 H30 Cl2 N P Se Ti'
_chemical_formula_sum
 'C16 H30 Cl2 N P Se Ti'
_chemical_formula_weight          465.14
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Se'  'Se'  -0.0929   2.2259
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ti'  'Ti'   0.2776   0.4457
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pbca
_symmetry_space_group_name_hall   '-P  2ac 2ab'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    8.813(7)
_cell_length_b                    15.0422(5)
_cell_length_c                    31.232(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      4140(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.492
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1904
_exptl_absorpt_coefficient_mu     2.504
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5733
_exptl_absorpt_correction_T_max   0.7879
_exptl_absorpt_process_details    'SORTAV (R.H.Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             14687
_diffrn_reflns_av_R_equivalents   0.0942
_diffrn_reflns_av_sigmaI/netI     0.2800
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        35
_diffrn_reflns_theta_min          2.98
_diffrn_reflns_theta_max          25.01
_reflns_number_total              3252
_reflns_number_gt                 1552
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0457P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3252
_refine_ls_number_parameters      207
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1173
_refine_ls_R_factor_gt            0.0495
_refine_ls_wR_factor_ref          0.1094
_refine_ls_wR_factor_gt           0.1003
_refine_ls_goodness_of_fit_ref    0.813
_refine_ls_restrained_S_all       0.813
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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 0.18133(11) 0.11607(7) 0.08591(4) 0.0340(3) Uani 1 1 d . . .
Se1 Se 0.18729(7) 0.20637(5) 0.15970(2) 0.0560(3) Uani 1 1 d . . .
Cl1 Cl -0.03463(18) 0.05603(11) 0.11947(7) 0.0600(6) Uani 1 1 d . . .
Cl2 Cl 0.21490(17) -0.02312(11) 0.05515(6) 0.0511(5) Uani 1 1 d . . .
N1 N 0.4060(5) 0.1130(3) 0.10495(15) 0.0328(12) Uani 1 1 d . . .
P1 P 0.41756(18) 0.16055(11) 0.15301(6) 0.0390(4) Uani 1 1 d . . .
C1 C 0.4565(7) 0.0773(4) 0.1960(2) 0.0460(17) Uani 1 1 d . . .
C2 C 0.3326(8) 0.0041(5) 0.1915(2) 0.077(3) Uani 1 1 d . . .
H2A H 0.3449 -0.0260 0.1647 0.115 Uiso 1 1 calc R . .
H2B H 0.2340 0.0311 0.1926 0.115 Uiso 1 1 calc R . .
H2C H 0.3426 -0.0378 0.2145 0.115 Uiso 1 1 calc R . .
C3 C 0.4453(8) 0.1194(6) 0.2396(2) 0.078(2) Uani 1 1 d . . .
H3A H 0.3486 0.1482 0.2425 0.117 Uiso 1 1 calc R . .
H3B H 0.5248 0.1625 0.2428 0.117 Uiso 1 1 calc R . .
H3C H 0.4554 0.0745 0.2612 0.117 Uiso 1 1 calc R . .
C4 C 0.6158(7) 0.0315(5) 0.1926(2) 0.065(2) Uani 1 1 d . . .
H4A H 0.6259 0.0042 0.1649 0.097 Uiso 1 1 calc R . .
H4B H 0.6251 -0.0130 0.2144 0.097 Uiso 1 1 calc R . .
H4C H 0.6940 0.0753 0.1962 0.097 Uiso 1 1 calc R . .
C5 C 0.5483(7) 0.2604(4) 0.1563(2) 0.0492(18) Uani 1 1 d . . .
C6 C 0.4950(9) 0.3233(5) 0.1915(3) 0.091(3) Uani 1 1 d . . .
H6A H 0.3866 0.3292 0.1902 0.136 Uiso 1 1 calc R . .
H6B H 0.5411 0.3805 0.1875 0.136 Uiso 1 1 calc R . .
H6C H 0.5237 0.2999 0.2189 0.136 Uiso 1 1 calc R . .
C7 C 0.7162(7) 0.2389(4) 0.1630(3) 0.069(2) Uani 1 1 d . . .
H7A H 0.7741 0.2929 0.1626 0.103 Uiso 1 1 calc R . .
H7B H 0.7505 0.2003 0.1405 0.103 Uiso 1 1 calc R . .
H7C H 0.7293 0.2099 0.1902 0.103 Uiso 1 1 calc R . .
C8 C 0.5335(9) 0.3082(4) 0.1124(3) 0.078(3) Uani 1 1 d . . .
H8A H 0.5725 0.2704 0.0902 0.117 Uiso 1 1 calc R . .
H8B H 0.5902 0.3627 0.1130 0.117 Uiso 1 1 calc R . .
H8C H 0.4286 0.3210 0.1068 0.117 Uiso 1 1 calc R . .
C9 C 0.5490(7) 0.0802(4) 0.0848(2) 0.0391(16) Uani 1 1 d . . .
H9 H 0.6333 0.1039 0.1018 0.047 Uiso 1 1 calc R . .
C10 C 0.5645(7) -0.0221(4) 0.0850(2) 0.059(2) Uani 1 1 d . . .
H10A H 0.6700 -0.0379 0.0849 0.089 Uiso 1 1 calc R . .
H10B H 0.5163 -0.0461 0.0600 0.089 Uiso 1 1 calc R . .
H10C H 0.5169 -0.0457 0.1102 0.089 Uiso 1 1 calc R . .
C11 C 0.5693(7) 0.1139(5) 0.0399(2) 0.062(2) Uani 1 1 d . . .
H11A H 0.6615 0.0903 0.0281 0.092 Uiso 1 1 calc R . .
H11B H 0.5746 0.1777 0.0402 0.092 Uiso 1 1 calc R . .
H11C H 0.4849 0.0954 0.0226 0.092 Uiso 1 1 calc R . .
C12 C 0.1206(10) 0.2623(5) 0.0621(3) 0.063(2) Uani 1 1 d . . .
H12 H 0.1258 0.3102 0.0809 0.075 Uiso 1 1 calc R . .
C13 C -0.0079(8) 0.2098(6) 0.0542(3) 0.070(2) Uani 1 1 d . . .
H13 H -0.1026 0.2161 0.0670 0.084 Uiso 1 1 calc R . .
C14 C 0.0322(9) 0.1470(5) 0.0238(3) 0.062(2) Uani 1 1 d . . .
H14 H -0.0309 0.1037 0.0123 0.074 Uiso 1 1 calc R . .
C15 C 0.1831(9) 0.1607(5) 0.0139(2) 0.060(2) Uani 1 1 d . . .
H15 H 0.2395 0.1277 -0.0056 0.073 Uiso 1 1 calc R . .
C16 C 0.2360(8) 0.2310(5) 0.0377(3) 0.056(2) Uani 1 1 d . . .
H16 H 0.3344 0.2534 0.0371 0.067 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
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 N1 2.068(5) . ?
Ti1 Cl2 2.3225(19) . ?
Ti1 C16 2.343(7) . ?
Ti1 C15 2.346(7) . ?
Ti1 Cl1 2.353(2) . ?
Ti1 C12 2.382(7) . ?
Ti1 C14 2.388(7) . ?
Ti1 C13 2.398(7) . ?
Ti1 Se1 2.6755(14) . ?
Ti1 P1 3.029(2) . ?
Se1 P1 2.153(2) . ?
N1 C9 1.492(7) . ?
N1 P1 1.666(5) . ?
P1 C1 1.869(7) . ?
P1 C5 1.896(6) . ?
C1 C3 1.504(8) . ?
C1 C2 1.556(9) . ?
C1 C4 1.567(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.523(8) . ?
C5 C7 1.529(8) . ?
C5 C8 1.556(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.503(8) . ?
C9 C10 1.545(8) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C16 1.356(9) . ?
C12 C13 1.402(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N1 Ti1 Cl2 88.67(14) . . ?
N1 Ti1 C16 90.3(2) . . ?
Cl2 Ti1 C16 111.9(2) . . ?
N1 Ti1 C15 106.0(2) . . ?
Cl2 Ti1 C15 82.0(2) . . ?
C16 Ti1 C15 34.1(2) . . ?
N1 Ti1 Cl1 129.62(15) . . ?
Cl2 Ti1 Cl1 86.63(7) . . ?
C16 Ti1 Cl1 137.39(19) . . ?
C15 Ti1 Cl1 122.8(2) . . ?
N1 Ti1 C12 109.0(2) . . ?
Cl2 Ti1 C12 137.0(2) . . ?
C16 Ti1 C12 33.3(2) . . ?
C15 Ti1 C12 55.8(3) . . ?
Cl1 Ti1 C12 108.2(2) . . ?
N1 Ti1 C14 139.9(3) . . ?
Cl2 Ti1 C14 84.8(2) . . ?
C16 Ti1 C14 56.5(2) . . ?
C15 Ti1 C14 33.9(2) . . ?
Cl1 Ti1 C14 89.5(2) . . ?
C12 Ti1 C14 56.2(2) . . ?
N1 Ti1 C13 142.9(2) . . ?
Cl2 Ti1 C13 116.6(2) . . ?
C16 Ti1 C13 56.2(2) . . ?
C15 Ti1 C13 56.0(3) . . ?
Cl1 Ti1 C13 81.2(2) . . ?
C12 Ti1 C13 34.1(2) . . ?
C14 Ti1 C13 33.6(2) . . ?
N1 Ti1 Se1 75.21(13) . . ?
Cl2 Ti1 Se1 144.24(7) . . ?
C16 Ti1 Se1 100.1(2) . . ?
C15 Ti1 Se1 132.8(2) . . ?
Cl1 Ti1 Se1 80.04(6) . . ?
C12 Ti1 Se1 78.7(2) . . ?
C14 Ti1 Se1 127.7(2) . . ?
C13 Ti1 Se1 94.0(2) . . ?
N1 Ti1 P1 31.55(13) . . ?
Cl2 Ti1 P1 113.44(6) . . ?
C16 Ti1 P1 98.07(19) . . ?
C15 Ti1 P1 126.5(2) . . ?
Cl1 Ti1 P1 109.42(8) . . ?
C12 Ti1 P1 99.6(2) . . ?
C14 Ti1 P1 153.76(18) . . ?
C13 Ti1 P1 129.3(2) . . ?
Se1 Ti1 P1 43.81(4) . . ?
P1 Se1 Ti1 76.85(6) . . ?
C9 N1 P1 118.0(4) . . ?
C9 N1 Ti1 134.0(4) . . ?
P1 N1 Ti1 107.9(2) . . ?
N1 P1 C1 111.8(3) . . ?
N1 P1 C5 115.3(3) . . ?
C1 P1 C5 112.3(3) . . ?
N1 P1 Se1 99.62(16) . . ?
C1 P1 Se1 108.5(2) . . ?
C5 P1 Se1 108.3(2) . . ?
C1 P1 Ti1 118.4(2) . . ?
C5 P1 Ti1 129.1(2) . . ?
Se1 P1 Ti1 59.34(6) . . ?
C3 C1 C2 109.5(6) . . ?
C3 C1 C4 107.8(6) . . ?
C2 C1 C4 108.2(6) . . ?
C3 C1 P1 110.8(5) . . ?
C2 C1 P1 106.3(4) . . ?
C4 C1 P1 114.2(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 109.4(6) . . ?
C6 C5 C8 108.9(6) . . ?
C7 C5 C8 107.5(6) . . ?
C6 C5 P1 110.1(5) . . ?
C7 C5 P1 115.3(4) . . ?
C8 C5 P1 105.5(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 112.5(5) . . ?
N1 C9 C10 113.7(5) . . ?
C11 C9 C10 109.2(5) . . ?
N1 C9 H9 107.0 . . ?
C11 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C12 C13 108.2(7) . . ?
C16 C12 Ti1 71.8(4) . . ?
C13 C12 Ti1 73.6(4) . . ?
C16 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
Ti1 C12 H12 120.5 . . ?
C14 C13 C12 107.4(7) . . ?
C14 C13 Ti1 72.8(4) . . ?
C12 C13 Ti1 72.3(4) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
Ti1 C13 H13 120.4 . . ?
C15 C14 C13 107.3(7) . . ?
C15 C14 Ti1 71.4(4) . . ?
C13 C14 Ti1 73.6(4) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
Ti1 C14 H14 120.5 . . ?
C16 C15 C14 108.7(7) . . ?
C16 C15 Ti1 72.9(4) . . ?
C14 C15 Ti1 74.7(4) . . ?
C16 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
Ti1 C15 H15 118.6 . . ?
C12 C16 C15 108.4(7) . . ?
C12 C16 Ti1 74.9(4) . . ?
C15 C16 Ti1 73.1(4) . . ?
C12 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
Ti1 C16 H16 118.1 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N1 Ti1 Se1 P1 -3.61(14) . . . . ?
Cl2 Ti1 Se1 P1 62.35(11) . . . . ?
C16 Ti1 Se1 P1 -91.19(19) . . . . ?
C15 Ti1 Se1 P1 -101.9(3) . . . . ?
Cl1 Ti1 Se1 P1 132.12(8) . . . . ?
C12 Ti1 Se1 P1 -116.9(2) . . . . ?
C14 Ti1 Se1 P1 -146.3(2) . . . . ?
C13 Ti1 Se1 P1 -147.6(2) . . . . ?
Cl2 Ti1 N1 C9 38.4(5) . . . . ?
C16 Ti1 N1 C9 -73.5(5) . . . . ?
C15 Ti1 N1 C9 -42.9(5) . . . . ?
Cl1 Ti1 N1 C9 122.9(5) . . . . ?
C12 Ti1 N1 C9 -101.6(5) . . . . ?
C14 Ti1 N1 C9 -42.0(6) . . . . ?
C13 Ti1 N1 C9 -97.1(6) . . . . ?
Se1 Ti1 N1 C9 -173.9(5) . . . . ?
P1 Ti1 N1 C9 -178.7(6) . . . . ?
Cl2 Ti1 N1 P1 -143.0(2) . . . . ?
C16 Ti1 N1 P1 105.1(3) . . . . ?
C15 Ti1 N1 P1 135.8(3) . . . . ?
Cl1 Ti1 N1 P1 -58.4(3) . . . . ?
C12 Ti1 N1 P1 77.0(3) . . . . ?
C14 Ti1 N1 P1 136.6(3) . . . . ?
C13 Ti1 N1 P1 81.6(5) . . . . ?
Se1 Ti1 N1 P1 4.77(18) . . . . ?
C9 N1 P1 C1 -72.4(5) . . . . ?
Ti1 N1 P1 C1 108.7(3) . . . . ?
C9 N1 P1 C5 57.5(5) . . . . ?
Ti1 N1 P1 C5 -121.4(3) . . . . ?
C9 N1 P1 Se1 173.1(4) . . . . ?
Ti1 N1 P1 Se1 -5.8(2) . . . . ?
C9 N1 P1 Ti1 178.9(5) . . . . ?
Ti1 Se1 P1 N1 4.39(17) . . . . ?
Ti1 Se1 P1 C1 -112.6(2) . . . . ?
Ti1 Se1 P1 C5 125.2(2) . . . . ?
Cl2 Ti1 P1 N1 41.0(3) . . . . ?
C16 Ti1 P1 N1 -77.2(3) . . . . ?
C15 Ti1 P1 N1 -56.6(3) . . . . ?
Cl1 Ti1 P1 N1 135.9(3) . . . . ?
C12 Ti1 P1 N1 -110.9(3) . . . . ?
C14 Ti1 P1 N1 -90.1(6) . . . . ?
C13 Ti1 P1 N1 -129.6(3) . . . . ?
Se1 Ti1 P1 N1 -173.3(3) . . . . ?
N1 Ti1 P1 C1 -90.9(3) . . . . ?
Cl2 Ti1 P1 C1 -49.9(2) . . . . ?
C16 Ti1 P1 C1 -168.1(3) . . . . ?
C15 Ti1 P1 C1 -147.5(3) . . . . ?
Cl1 Ti1 P1 C1 45.0(2) . . . . ?
C12 Ti1 P1 C1 158.2(3) . . . . ?
C14 Ti1 P1 C1 178.9(5) . . . . ?
C13 Ti1 P1 C1 139.5(3) . . . . ?
Se1 Ti1 P1 C1 95.7(2) . . . . ?
N1 Ti1 P1 C5 84.0(4) . . . . ?
Cl2 Ti1 P1 C5 125.0(3) . . . . ?
C16 Ti1 P1 C5 6.9(3) . . . . ?
C15 Ti1 P1 C5 27.4(4) . . . . ?
Cl1 Ti1 P1 C5 -140.1(3) . . . . ?
C12 Ti1 P1 C5 -26.9(3) . . . . ?
C14 Ti1 P1 C5 -6.1(6) . . . . ?
C13 Ti1 P1 C5 -45.5(4) . . . . ?
Se1 Ti1 P1 C5 -89.3(3) . . . . ?
N1 Ti1 P1 Se1 173.3(3) . . . . ?
Cl2 Ti1 P1 Se1 -145.65(8) . . . . ?
C16 Ti1 P1 Se1 96.2(2) . . . . ?
C15 Ti1 P1 Se1 116.8(2) . . . . ?
Cl1 Ti1 P1 Se1 -50.77(7) . . . . ?
C12 Ti1 P1 Se1 62.5(2) . . . . ?
C14 Ti1 P1 Se1 83.2(5) . . . . ?
C13 Ti1 P1 Se1 43.8(3) . . . . ?
N1 P1 C1 C3 -172.2(4) . . . . ?
C5 P1 C1 C3 56.4(5) . . . . ?
Se1 P1 C1 C3 -63.3(5) . . . . ?
Ti1 P1 C1 C3 -127.9(4) . . . . ?
N1 P1 C1 C2 -53.4(5) . . . . ?
C5 P1 C1 C2 175.2(5) . . . . ?
Se1 P1 C1 C2 55.5(5) . . . . ?
Ti1 P1 C1 C2 -9.0(5) . . . . ?
N1 P1 C1 C4 65.8(5) . . . . ?
C5 P1 C1 C4 -65.6(6) . . . . ?
Se1 P1 C1 C4 174.7(4) . . . . ?
Ti1 P1 C1 C4 110.1(4) . . . . ?
N1 P1 C5 C6 152.1(5) . . . . ?
C1 P1 C5 C6 -78.3(5) . . . . ?
Se1 P1 C5 C6 41.5(5) . . . . ?
Ti1 P1 C5 C6 106.5(5) . . . . ?
N1 P1 C5 C7 -83.6(6) . . . . ?
C1 P1 C5 C7 46.0(6) . . . . ?
Se1 P1 C5 C7 165.9(5) . . . . ?
Ti1 P1 C5 C7 -129.2(5) . . . . ?
N1 P1 C5 C8 34.8(5) . . . . ?
C1 P1 C5 C8 164.4(4) . . . . ?
Se1 P1 C5 C8 -75.8(5) . . . . ?
Ti1 P1 C5 C8 -10.8(6) . . . . ?
P1 N1 C9 C11 -128.7(5) . . . . ?
Ti1 N1 C9 C11 49.9(7) . . . . ?
P1 N1 C9 C10 106.5(5) . . . . ?
Ti1 N1 C9 C10 -74.9(7) . . . . ?
N1 Ti1 C12 C16 59.0(5) . . . . ?
Cl2 Ti1 C12 C16 -50.5(6) . . . . ?
C15 Ti1 C12 C16 -37.8(4) . . . . ?
Cl1 Ti1 C12 C16 -155.6(4) . . . . ?
C14 Ti1 C12 C16 -79.0(5) . . . . ?
C13 Ti1 C12 C16 -116.1(7) . . . . ?
Se1 Ti1 C12 C16 128.9(5) . . . . ?
P1 Ti1 C12 C16 90.2(5) . . . . ?
N1 Ti1 C12 C13 175.1(5) . . . . ?
Cl2 Ti1 C12 C13 65.6(6) . . . . ?
C16 Ti1 C12 C13 116.1(7) . . . . ?
C15 Ti1 C12 C13 78.3(5) . . . . ?
Cl1 Ti1 C12 C13 -39.6(6) . . . . ?
C14 Ti1 C12 C13 37.1(4) . . . . ?
Se1 Ti1 C12 C13 -115.0(5) . . . . ?
P1 Ti1 C12 C13 -153.8(5) . . . . ?
C16 C12 C13 C14 -1.0(8) . . . . ?
Ti1 C12 C13 C14 -64.8(5) . . . . ?
C16 C12 C13 Ti1 63.9(5) . . . . ?
N1 Ti1 C13 C14 107.6(6) . . . . ?
Cl2 Ti1 C13 C14 -20.8(5) . . . . ?
C16 Ti1 C13 C14 78.8(5) . . . . ?
C15 Ti1 C13 C14 37.5(4) . . . . ?
Cl1 Ti1 C13 C14 -102.5(5) . . . . ?
C12 Ti1 C13 C14 115.2(7) . . . . ?
Se1 Ti1 C13 C14 178.2(5) . . . . ?
P1 Ti1 C13 C14 149.5(4) . . . . ?
N1 Ti1 C13 C12 -7.7(8) . . . . ?
Cl2 Ti1 C13 C12 -136.0(5) . . . . ?
C16 Ti1 C13 C12 -36.4(5) . . . . ?
C15 Ti1 C13 C12 -77.8(5) . . . . ?
Cl1 Ti1 C13 C12 142.2(5) . . . . ?
C14 Ti1 C13 C12 -115.2(7) . . . . ?
Se1 Ti1 C13 C12 63.0(5) . . . . ?
P1 Ti1 C13 C12 34.3(6) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
Ti1 C13 C14 C15 -63.9(5) . . . . ?
C12 C13 C14 Ti1 64.6(5) . . . . ?
N1 Ti1 C14 C15 -1.5(7) . . . . ?
Cl2 Ti1 C14 C15 -83.3(5) . . . . ?
C16 Ti1 C14 C15 37.3(5) . . . . ?
Cl1 Ti1 C14 C15 -170.0(5) . . . . ?
C12 Ti1 C14 C15 77.6(5) . . . . ?
C13 Ti1 C14 C15 115.3(7) . . . . ?
Se1 Ti1 C14 C15 113.1(5) . . . . ?
P1 Ti1 C14 C15 52.8(8) . . . . ?
N1 Ti1 C14 C13 -116.8(6) . . . . ?
Cl2 Ti1 C14 C13 161.4(5) . . . . ?
C16 Ti1 C14 C13 -78.0(5) . . . . ?
C15 Ti1 C14 C13 -115.3(7) . . . . ?
Cl1 Ti1 C14 C13 74.8(5) . . . . ?
C12 Ti1 C14 C13 -37.6(4) . . . . ?
Se1 Ti1 C14 C13 -2.2(6) . . . . ?
P1 Ti1 C14 C13 -62.5(8) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
Ti1 C14 C15 C16 -65.5(5) . . . . ?
C13 C14 C15 Ti1 65.3(5) . . . . ?
N1 Ti1 C15 C16 -65.4(5) . . . . ?
Cl2 Ti1 C15 C16 -151.7(5) . . . . ?
Cl1 Ti1 C15 C16 127.6(5) . . . . ?
C12 Ti1 C15 C16 37.0(4) . . . . ?
C14 Ti1 C15 C16 115.6(7) . . . . ?
C13 Ti1 C15 C16 78.4(5) . . . . ?
Se1 Ti1 C15 C16 19.1(6) . . . . ?
P1 Ti1 C15 C16 -38.4(6) . . . . ?
N1 Ti1 C15 C14 179.0(5) . . . . ?
Cl2 Ti1 C15 C14 92.7(5) . . . . ?
C16 Ti1 C15 C14 -115.6(7) . . . . ?
Cl1 Ti1 C15 C14 12.0(6) . . . . ?
C12 Ti1 C15 C14 -78.6(5) . . . . ?
C13 Ti1 C15 C14 -37.2(4) . . . . ?
Se1 Ti1 C15 C14 -96.5(5) . . . . ?
P1 Ti1 C15 C14 -154.0(4) . . . . ?
C13 C12 C16 C15 0.9(8) . . . . ?
Ti1 C12 C16 C15 65.9(5) . . . . ?
C13 C12 C16 Ti1 -65.0(5) . . . . ?
C14 C15 C16 C12 -0.5(8) . . . . ?
Ti1 C15 C16 C12 -67.1(5) . . . . ?
C14 C15 C16 Ti1 66.7(5) . . . . ?
N1 Ti1 C16 C12 -125.8(5) . . . . ?
Cl2 Ti1 C16 C12 145.5(4) . . . . ?
C15 Ti1 C16 C12 115.1(7) . . . . ?
Cl1 Ti1 C16 C12 35.4(6) . . . . ?
C14 Ti1 C16 C12 78.0(5) . . . . ?
C13 Ti1 C16 C12 37.3(5) . . . . ?
Se1 Ti1 C16 C12 -50.8(5) . . . . ?
P1 Ti1 C16 C12 -95.2(5) . . . . ?
N1 Ti1 C16 C15 119.0(5) . . . . ?
Cl2 Ti1 C16 C15 30.4(5) . . . . ?
Cl1 Ti1 C16 C15 -79.7(6) . . . . ?
C12 Ti1 C16 C15 -115.1(7) . . . . ?
C14 Ti1 C16 C15 -37.1(4) . . . . ?
C13 Ti1 C16 C15 -77.8(5) . . . . ?
Se1 Ti1 C16 C15 -165.9(5) . . . . ?
P1 Ti1 C16 C15 149.7(5) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.888
_diffrn_reflns_theta_full              25.01
_diffrn_measured_fraction_theta_full   0.888
_refine_diff_density_max    0.549
_refine_diff_density_min   -0.410
_refine_diff_density_rms    0.099
