data_04src0030
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C34 H26 Cl2 F10 N2 O2 Ti, C H2 Cl2'
_chemical_formula_sum
 'C35 H28 Cl4 F10 N2 O2 Ti'
_chemical_formula_weight          888.29
 
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'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 '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'
 'Ti'  'Ti'   0.2776   0.4457
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
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'
 
_cell_length_a                    11.6977(16)
_cell_length_b                    25.703(4)
_cell_length_c                    12.3678(16)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.124(8)
_cell_angle_gamma                 90.00
_cell_volume                      3716.0(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     60232
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.1
 
_exptl_crystal_description        plate
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.16
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.588
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1792
_exptl_absorpt_coefficient_mu     0.604
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9095
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             17035
_diffrn_reflns_av_R_equivalents   0.2604
_diffrn_reflns_av_sigmaI/netI     0.3125
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -32
_diffrn_reflns_limit_k_max        32
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          27.06
_reflns_number_total              6463
_reflns_number_gt                 2412
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'PLATON (Watkin, Pearce 1995)'
_computing_publication_material   SHELXL-97
 
_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 > 2sigma(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)+(0.0646P)²+10.5375P] 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      SHELXL
_refine_ls_extinction_coef        0.0024(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6463
_refine_ls_number_parameters      494
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.3080
_refine_ls_R_factor_gt            0.1280
_refine_ls_wR_factor_ref          0.2582
_refine_ls_wR_factor_gt           0.1972
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.038
_refine_ls_shift/su_max           0.025
_refine_ls_shift/su_mean          0.003
 
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
C1 C 0.8932(11) 0.1457(4) 0.7192(9) 0.036(3) Uani 1 1 d . . .
C2 C 0.8925(11) 0.0925(4) 0.7535(9) 0.035(3) Uani 1 1 d . . .
C3 C 0.9926(10) 0.0685(4) 0.8165(10) 0.043(3) Uani 1 1 d . . .
C4 C 1.0132(10) 0.0974(4) 0.9229(8) 0.046(3) Uani 1 1 d . . .
H4A H 1.0323 0.1338 0.9081 0.069 Uiso 1 1 calc R . .
H4B H 1.0766 0.0810 0.9642 0.069 Uiso 1 1 calc R . .
H4C H 0.9439 0.0960 0.9649 0.069 Uiso 1 1 calc R . .
C5 C 1.1029(10) 0.0702(4) 0.7524(10) 0.059(4) Uani 1 1 d . . .
H5A H 1.0931 0.0488 0.6872 0.088 Uiso 1 1 calc R . .
H5B H 1.1669 0.0568 0.7975 0.088 Uiso 1 1 calc R . .
H5C H 1.1188 0.1062 0.7315 0.088 Uiso 1 1 calc R . .
C6 C 0.9713(10) 0.0104(4) 0.8429(9) 0.047(3) Uani 1 1 d . . .
H6A H 0.9065 0.0076 0.8906 0.070 Uiso 1 1 calc R . .
H6B H 1.0398 -0.0043 0.8792 0.070 Uiso 1 1 calc R . .
H6C H 0.9541 -0.0087 0.7757 0.070 Uiso 1 1 calc R . .
C7 C 0.7916(11) 0.0675(4) 0.7292(9) 0.044(3) Uani 1 1 d . . .
H7 H 0.7865 0.0319 0.7489 0.053 Uiso 1 1 calc R . .
C8 C 0.6963(11) 0.0898(5) 0.6783(10) 0.045(3) Uani 1 1 d . . .
H8 H 0.6293 0.0696 0.6646 0.054 Uiso 1 1 calc R . .
C9 C 0.6983(12) 0.1418(4) 0.6473(9) 0.053(4) Uani 1 1 d . . .
H9 H 0.6330 0.1578 0.6137 0.064 Uiso 1 1 calc R . .
C10 C 0.8019(11) 0.1702(4) 0.6675(9) 0.035(3) Uani 1 1 d . . .
C11 C 0.8035(10) 0.2237(4) 0.6351(9) 0.042(3) Uani 1 1 d . . .
H11 H 0.7382 0.2362 0.5951 0.051 Uiso 1 1 calc R . .
C12 C 0.8587(9) 0.3082(4) 0.6140(10) 0.036(3) Uani 1 1 d . . .
C13 C 0.8038(11) 0.3445(4) 0.6775(11) 0.048(3) Uani 1 1 d . . .
C14 C 0.7885(11) 0.3939(5) 0.6407(13) 0.065(4) Uani 1 1 d . . .
C15 C 0.8196(13) 0.4099(5) 0.5436(14) 0.068(5) Uani 1 1 d . . .
C16 C 0.8733(11) 0.3749(5) 0.4778(11) 0.052(4) Uani 1 1 d . . .
C17 C 0.8895(11) 0.3240(4) 0.5137(11) 0.052(4) Uani 1 1 d . . .
C18 C 1.1247(9) 0.3444(4) 0.6566(9) 0.034(3) Uani 1 1 d . . .
C19 C 1.1351(10) 0.3973(4) 0.6808(10) 0.047(4) Uani 1 1 d . . .
C20 C 1.1252(12) 0.4173(4) 0.7965(10) 0.051(4) Uani 1 1 d . . .
C21 C 1.2105(13) 0.3902(6) 0.8720(11) 0.082(5) Uani 1 1 d . . .
H21A H 1.2882 0.3971 0.8487 0.124 Uiso 1 1 calc R . .
H21B H 1.1961 0.3526 0.8703 0.124 Uiso 1 1 calc R . .
H21C H 1.2024 0.4032 0.9458 0.124 Uiso 1 1 calc R . .
C22 C 1.0043(11) 0.4090(5) 0.8366(11) 0.082(5) Uani 1 1 d . . .
H22A H 1.0005 0.4218 0.9110 0.123 Uiso 1 1 calc R . .
H22B H 0.9859 0.3718 0.8345 0.123 Uiso 1 1 calc R . .
H22C H 0.9493 0.4281 0.7899 0.123 Uiso 1 1 calc R . .
C23 C 1.1491(13) 0.4759(5) 0.8028(11) 0.088(5) Uani 1 1 d . . .
H23A H 1.1460 0.4874 0.8781 0.132 Uiso 1 1 calc R . .
H23B H 1.0913 0.4946 0.7586 0.132 Uiso 1 1 calc R . .
H23C H 1.2251 0.4830 0.7757 0.132 Uiso 1 1 calc R . .
C24 C 1.1699(10) 0.4285(4) 0.5988(9) 0.053(4) Uani 1 1 d . . .
H24 H 1.1768 0.4647 0.6129 0.064 Uiso 1 1 calc R . .
C25 C 1.1961(10) 0.4109(5) 0.4953(9) 0.054(4) Uani 1 1 d . . .
H25 H 1.2134 0.4348 0.4396 0.065 Uiso 1 1 calc R . .
C26 C 1.1962(10) 0.3585(4) 0.4766(10) 0.051(4) Uani 1 1 d . . .
H26 H 1.2202 0.3453 0.4093 0.061 Uiso 1 1 calc R . .
C27 C 1.1605(10) 0.3241(4) 0.5573(9) 0.039(3) Uani 1 1 d . . .
C28 C 1.1623(8) 0.2696(4) 0.5343(8) 0.031(3) Uani 1 1 d . . .
H28 H 1.1928 0.2597 0.4672 0.037 Uiso 1 1 calc R . .
C29 C 1.1549(9) 0.1804(4) 0.5557(9) 0.031(3) Uani 1 1 d . . .
C30 C 1.2613(11) 0.1602(5) 0.5765(10) 0.042(3) Uani 1 1 d . . .
C31 C 1.2865(11) 0.1097(5) 0.5433(10) 0.043(3) Uani 1 1 d . . .
C32 C 1.2064(13) 0.0817(5) 0.4869(9) 0.044(3) Uani 1 1 d . . .
C33 C 1.0995(13) 0.0998(5) 0.4694(10) 0.047(4) Uani 1 1 d . . .
C34 C 1.0741(10) 0.1509(4) 0.5017(9) 0.037(3) Uani 1 1 d . . .
C35 C -0.0613(10) 0.2036(4) 0.1958(11) 0.062(4) Uani 1 1 d . . .
H35A H -0.1281 0.2086 0.2416 0.074 Uiso 1 1 calc R . .
H35B H -0.0840 0.2144 0.1212 0.074 Uiso 1 1 calc R . .
N1 N 0.8843(7) 0.2564(3) 0.6545(7) 0.035(2) Uani 1 1 d . . .
N2 N 1.1270(7) 0.2324(3) 0.5945(7) 0.033(2) Uani 1 1 d . . .
O1 O 0.9897(6) 0.1743(2) 0.7368(6) 0.041(2) Uani 1 1 d . . .
O2 O 1.0819(6) 0.3105(2) 0.7274(5) 0.0360(19) Uani 1 1 d . . .
F1 F 0.7741(6) 0.3331(3) 0.7760(6) 0.068(2) Uani 1 1 d . . .
F2 F 0.7373(7) 0.4299(3) 0.7047(7) 0.088(3) Uani 1 1 d . . .
F3 F 0.8022(7) 0.4580(3) 0.5064(7) 0.089(3) Uani 1 1 d . . .
F4 F 0.9040(6) 0.3871(3) 0.3771(6) 0.078(2) Uani 1 1 d . . .
F5 F 0.9406(5) 0.2891(3) 0.4495(5) 0.0554(19) Uani 1 1 d . . .
F6 F 1.3414(5) 0.1874(2) 0.6300(5) 0.0521(19) Uani 1 1 d . . .
F7 F 1.3918(6) 0.0900(2) 0.5693(5) 0.060(2) Uani 1 1 d . . .
F8 F 1.2318(6) 0.0325(2) 0.4561(5) 0.066(2) Uani 1 1 d . . .
F9 F 1.0201(7) 0.0720(3) 0.4151(6) 0.067(2) Uani 1 1 d . . .
F10 F 0.9690(6) 0.1694(2) 0.4787(5) 0.0456(18) Uani 1 1 d . . .
Cl1 Cl 1.2075(3) 0.21937(12) 0.8392(2) 0.0543(10) Uani 1 1 d . . .
Cl2 Cl 0.9424(3) 0.25816(11) 0.9041(2) 0.0543(10) Uani 1 1 d . . .
Cl3 Cl -0.0232(3) 0.13799(13) 0.1958(3) 0.0766(12) Uani 1 1 d . . .
Cl4 Cl 0.0517(3) 0.24322(14) 0.2445(3) 0.0737(12) Uani 1 1 d . . .
Ti1 Ti 1.04143(18) 0.24208(7) 0.75197(16) 0.0396(7) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
C1 O1 1.358(12) . ?
C1 C10 1.377(14) . ?
C1 C2 1.433(14) . ?
C2 C7 1.367(14) . ?
C2 C3 1.514(15) . ?
C3 C4 1.522(14) . ?
C3 C5 1.539(14) . ?
C3 C6 1.551(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.385(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.432(14) . ?
C11 N1 1.281(13) . ?
C11 H11 0.9500 . ?
C12 C17 1.367(15) . ?
C12 C13 1.391(15) . ?
C12 N1 1.449(12) . ?
C13 F1 1.312(13) . ?
C13 C14 1.360(17) . ?
C14 C15 1.333(17) . ?
C14 F2 1.368(13) . ?
C15 F3 1.332(13) . ?
C15 C16 1.380(17) . ?
C16 F4 1.346(12) . ?
C16 C17 1.391(16) . ?
C17 F5 1.353(12) . ?
C18 O2 1.345(11) . ?
C18 C19 1.397(14) . ?
C18 C27 1.413(14) . ?
C19 C24 1.367(14) . ?
C19 C20 1.529(15) . ?
C20 C21 1.512(17) . ?
C20 C23 1.531(15) . ?
C20 C22 1.530(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.402(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.410(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.430(14) . ?
C28 N2 1.290(11) . ?
C28 H28 0.9500 . ?
C29 C34 1.367(14) . ?
C29 C30 1.364(14) . ?
C29 N2 1.461(12) . ?
C30 F6 1.326(13) . ?
C30 C31 1.395(16) . ?
C31 F7 1.360(12) . ?
C31 C32 1.355(15) . ?
C32 C33 1.345(16) . ?
C32 F8 1.356(12) . ?
C33 F9 1.334(13) . ?
C33 C34 1.407(15) . ?
C34 F10 1.339(11) . ?
C35 Cl3 1.745(12) . ?
C35 Cl4 1.757(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
N1 Ti1 2.192(10) . ?
N2 Ti1 2.236(8) . ?
O1 Ti1 1.851(7) . ?
O2 Ti1 1.850(6) . ?
Cl1 Ti1 2.263(4) . ?
Cl2 Ti1 2.284(3) . ?
 
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
O1 C1 C10 116.9(10) . . ?
O1 C1 C2 118.9(11) . . ?
C10 C1 C2 124.1(12) . . ?
C7 C2 C1 113.5(12) . . ?
C7 C2 C3 124.5(10) . . ?
C1 C2 C3 121.9(11) . . ?
C2 C3 C4 110.0(9) . . ?
C2 C3 C5 111.7(9) . . ?
C4 C3 C5 108.9(10) . . ?
C2 C3 C6 111.9(10) . . ?
C4 C3 C6 108.0(9) . . ?
C5 C3 C6 106.3(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C8 125.4(11) . . ?
C2 C7 H7 117.3 . . ?
C8 C7 H7 117.3 . . ?
C7 C8 C9 120.1(12) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 117.8(12) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C1 C10 C11 123.4(12) . . ?
C1 C10 C9 119.0(10) . . ?
C11 C10 C9 117.5(12) . . ?
N1 C11 C10 126.5(12) . . ?
N1 C11 H11 116.7 . . ?
C10 C11 H11 116.7 . . ?
C17 C12 C13 117.1(10) . . ?
C17 C12 N1 122.0(10) . . ?
C13 C12 N1 120.9(10) . . ?
F1 C13 C14 118.8(12) . . ?
F1 C13 C12 121.2(10) . . ?
C14 C13 C12 119.8(12) . . ?
C15 C14 C13 123.5(13) . . ?
C15 C14 F2 117.0(13) . . ?
C13 C14 F2 119.6(14) . . ?
F3 C15 C14 123.6(15) . . ?
F3 C15 C16 117.9(15) . . ?
C14 C15 C16 118.5(12) . . ?
F4 C16 C15 122.4(12) . . ?
F4 C16 C17 118.5(12) . . ?
C15 C16 C17 118.9(11) . . ?
F5 C17 C12 118.1(10) . . ?
F5 C17 C16 119.6(11) . . ?
C12 C17 C16 122.2(11) . . ?
O2 C18 C19 121.5(10) . . ?
O2 C18 C27 117.1(9) . . ?
C19 C18 C27 121.4(10) . . ?
C24 C19 C18 116.0(10) . . ?
C24 C19 C20 122.2(10) . . ?
C18 C19 C20 121.3(10) . . ?
C21 C20 C23 107.9(12) . . ?
C21 C20 C19 110.6(10) . . ?
C23 C20 C19 111.0(10) . . ?
C21 C20 C22 109.4(11) . . ?
C23 C20 C22 106.8(10) . . ?
C19 C20 C22 111.1(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 C25 124.7(10) . . ?
C19 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C26 C25 C24 118.3(10) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 119.8(10) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C18 C27 C26 119.2(10) . . ?
C18 C27 C28 122.9(10) . . ?
C26 C27 C28 117.9(10) . . ?
N2 C28 C27 127.2(9) . . ?
N2 C28 H28 116.4 . . ?
C27 C28 H28 116.4 . . ?
C34 C29 C30 119.3(11) . . ?
C34 C29 N2 120.6(10) . . ?
C30 C29 N2 120.0(11) . . ?
F6 C30 C29 121.1(11) . . ?
F6 C30 C31 118.9(12) . . ?
C29 C30 C31 120.0(13) . . ?
F7 C31 C32 121.8(11) . . ?
F7 C31 C30 118.5(13) . . ?
C32 C31 C30 119.8(12) . . ?
C33 C32 F8 119.3(12) . . ?
C33 C32 C31 121.3(12) . . ?
F8 C32 C31 119.1(12) . . ?
F9 C33 C32 121.4(11) . . ?
F9 C33 C34 119.5(13) . . ?
C32 C33 C34 118.8(13) . . ?
F10 C34 C29 121.3(10) . . ?
F10 C34 C33 118.2(12) . . ?
C29 C34 C33 120.5(12) . . ?
Cl3 C35 Cl4 111.8(7) . . ?
Cl3 C35 H35A 109.3 . . ?
Cl4 C35 H35A 109.3 . . ?
Cl3 C35 H35B 109.3 . . ?
Cl4 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C11 N1 C12 113.4(9) . . ?
C11 N1 Ti1 126.2(7) . . ?
C12 N1 Ti1 120.2(7) . . ?
C28 N2 C29 114.1(8) . . ?
C28 N2 Ti1 125.7(7) . . ?
C29 N2 Ti1 120.1(6) . . ?
C1 O1 Ti1 142.4(7) . . ?
C18 O2 Ti1 145.7(7) . . ?
O2 Ti1 O1 164.3(3) . . ?
O2 Ti1 N1 87.9(3) . . ?
O1 Ti1 N1 80.7(3) . . ?
O2 Ti1 N2 80.7(3) . . ?
O1 Ti1 N2 87.8(3) . . ?
N1 Ti1 N2 86.2(3) . . ?
O2 Ti1 Cl1 95.9(3) . . ?
O1 Ti1 Cl1 94.4(3) . . ?
N1 Ti1 Cl1 173.2(3) . . ?
N2 Ti1 Cl1 89.0(2) . . ?
O2 Ti1 Cl2 95.9(2) . . ?
O1 Ti1 Cl2 94.6(2) . . ?
N1 Ti1 Cl2 89.0(2) . . ?
N2 Ti1 Cl2 174.2(2) . . ?
Cl1 Ti1 Cl2 96.12(14) . . ?
 
_diffrn_measured_fraction_theta_max    0.791
_diffrn_reflns_theta_full              27.06
_diffrn_measured_fraction_theta_full   0.791
_refine_diff_density_max    0.544
_refine_diff_density_min   -0.446
_refine_diff_density_rms    0.097
