 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C28 H58 Cl2 N2 P2 Se2 Ti, C7 H8'
_chemical_formula_sum
 'C35 H66 Cl2 N2 P2 Se2 Ti'
_chemical_formula_weight          853.56
 
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'
 'P'  'P'   0.1023   0.0942
 '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                    13.233(7)
_cell_length_b                    17.2161(10)
_cell_length_c                    35.163(11)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      8011(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(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           0.20
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.415
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3552
_exptl_absorpt_coefficient_mu     2.271
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6594
_exptl_absorpt_correction_T_max   0.8572
_exptl_absorpt_process_details    'SORTAV (R.H. Blessing, 1995, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(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             6436
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0859
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        41
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          25.01
_reflns_number_total              6436
_reflns_number_gt                 4334
_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)+(0.0456P)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          6436
_refine_ls_number_parameters      379
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0763
_refine_ls_R_factor_gt            0.0433
_refine_ls_wR_factor_ref          0.0959
_refine_ls_wR_factor_gt           0.0880
_refine_ls_goodness_of_fit_ref    1.008
_refine_ls_restrained_S_all       1.008
_refine_ls_shift/su_max           0.001
_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 -0.04377(6) 0.02294(4) 0.35564(2) 0.01332(19) Uani 1 1 d . . .
Se1 Se 0.10928(3) 0.08434(2) 0.394154(13) 0.01802(13) Uani 1 1 d . . .
Se2 Se -0.08250(3) 0.14952(2) 0.315945(13) 0.01643(13) Uani 1 1 d . . .
Cl1 Cl -0.04386(8) -0.08537(6) 0.39503(3) 0.0222(3) Uani 1 1 d . . .
Cl2 Cl -0.15447(8) -0.04346(6) 0.31568(3) 0.0208(3) Uani 1 1 d . . .
P1 P 0.18432(8) 0.03130(6) 0.34611(3) 0.0137(3) Uani 1 1 d . . .
P2 P -0.17599(8) 0.16525(6) 0.36591(3) 0.0142(3) Uani 1 1 d . . .
N1 N 0.0846(2) -0.00373(18) 0.32396(10) 0.0122(8) Uani 1 1 d . . .
N2 N -0.1428(2) 0.08612(18) 0.38918(10) 0.0122(8) Uani 1 1 d . . .
C1 C 0.2550(3) 0.1089(2) 0.31839(13) 0.0192(10) Uani 1 1 d . . .
C2 C 0.3146(3) 0.1612(2) 0.34532(14) 0.0292(12) Uani 1 1 d . . .
H2A H 0.3663 0.1305 0.3584 0.044 Uiso 1 1 calc R . .
H2B H 0.2686 0.1841 0.3641 0.044 Uiso 1 1 calc R . .
H2C H 0.3473 0.2028 0.3307 0.044 Uiso 1 1 calc R . .
C3 C 0.3249(3) 0.0763(3) 0.28780(14) 0.0297(12) Uani 1 1 d . . .
H3A H 0.2871 0.0401 0.2717 0.045 Uiso 1 1 calc R . .
H3B H 0.3813 0.0488 0.2999 0.045 Uiso 1 1 calc R . .
H3C H 0.3512 0.1189 0.2722 0.045 Uiso 1 1 calc R . .
C4 C 0.1751(3) 0.1602(2) 0.29964(14) 0.0242(11) Uani 1 1 d . . .
H4A H 0.1344 0.1289 0.2821 0.036 Uiso 1 1 calc R . .
H4B H 0.2084 0.2021 0.2855 0.036 Uiso 1 1 calc R . .
H4C H 0.1313 0.1826 0.3193 0.036 Uiso 1 1 calc R . .
C5 C 0.2718(3) -0.0468(2) 0.36356(13) 0.0193(11) Uani 1 1 d . . .
C6 C 0.2147(3) -0.0984(2) 0.39150(13) 0.0257(12) Uani 1 1 d . . .
H6A H 0.1565 -0.1219 0.3787 0.039 Uiso 1 1 calc R . .
H6B H 0.1912 -0.0670 0.4130 0.039 Uiso 1 1 calc R . .
H6C H 0.2597 -0.1394 0.4008 0.039 Uiso 1 1 calc R . .
C7 C 0.3612(3) -0.0096(3) 0.38527(15) 0.0323(13) Uani 1 1 d . . .
H7A H 0.4045 0.0185 0.3673 0.048 Uiso 1 1 calc R . .
H7B H 0.4006 -0.0503 0.3979 0.048 Uiso 1 1 calc R . .
H7C H 0.3351 0.0267 0.4044 0.048 Uiso 1 1 calc R . .
C8 C 0.3144(3) -0.0989(2) 0.33171(14) 0.0240(12) Uani 1 1 d . . .
H8A H 0.3427 -0.0663 0.3115 0.036 Uiso 1 1 calc R . .
H8B H 0.2600 -0.1312 0.3213 0.036 Uiso 1 1 calc R . .
H8C H 0.3676 -0.1324 0.3421 0.036 Uiso 1 1 calc R . .
C9 C 0.0979(3) -0.0531(2) 0.28949(13) 0.0137(7) Uani 1 1 d . . .
H9 H 0.1718 -0.0540 0.2837 0.016 Uiso 1 1 calc R . .
C10 C 0.0663(3) -0.1368(2) 0.29690(13) 0.0194(11) Uani 1 1 d . . .
H10A H 0.1083 -0.1586 0.3176 0.023 Uiso 1 1 calc R . .
H10B H -0.0051 -0.1379 0.3053 0.023 Uiso 1 1 calc R . .
C11 C 0.0780(3) -0.1872(2) 0.26146(13) 0.0237(11) Uani 1 1 d . . .
H11A H 0.1506 -0.1923 0.2552 0.028 Uiso 1 1 calc R . .
H11B H 0.0513 -0.2398 0.2668 0.028 Uiso 1 1 calc R . .
C12 C 0.0227(3) -0.1531(2) 0.22791(13) 0.0219(11) Uani 1 1 d . . .
H12A H -0.0506 -0.1508 0.2335 0.026 Uiso 1 1 calc R . .
H12B H 0.0327 -0.1866 0.2053 0.026 Uiso 1 1 calc R . .
C13 C 0.0621(3) -0.0717(2) 0.21964(12) 0.0189(10) Uani 1 1 d . . .
H13A H 0.0265 -0.0500 0.1973 0.023 Uiso 1 1 calc R . .
H13B H 0.1352 -0.0741 0.2137 0.023 Uiso 1 1 calc R . .
C14 C 0.0450(3) -0.0188(2) 0.25444(12) 0.0194(11) Uani 1 1 d . . .
H14A H 0.0722 0.0337 0.2491 0.023 Uiso 1 1 calc R . .
H14B H -0.0284 -0.0139 0.2595 0.023 Uiso 1 1 calc R . .
C15 C -0.3140(3) 0.1668(2) 0.35046(14) 0.0222(11) Uani 1 1 d . . .
C16 C -0.3856(4) 0.1863(3) 0.38317(16) 0.0355(14) Uani 1 1 d . . .
H16A H -0.3708 0.2386 0.3926 0.053 Uiso 1 1 calc R . .
H16B H -0.3764 0.1486 0.4038 0.053 Uiso 1 1 calc R . .
H16C H -0.4556 0.1842 0.3741 0.053 Uiso 1 1 calc R . .
C17 C -0.3293(4) 0.2260(3) 0.31786(14) 0.0323(13) Uani 1 1 d . . .
H17A H -0.2768 0.2184 0.2985 0.048 Uiso 1 1 calc R . .
H17B H -0.3247 0.2789 0.3280 0.048 Uiso 1 1 calc R . .
H17C H -0.3959 0.2182 0.3063 0.048 Uiso 1 1 calc R . .
C18 C -0.3379(4) 0.0868(2) 0.33428(14) 0.0281(12) Uani 1 1 d . . .
H18A H -0.3226 0.0470 0.3534 0.042 Uiso 1 1 calc R . .
H18B H -0.2967 0.0777 0.3116 0.042 Uiso 1 1 calc R . .
H18C H -0.4096 0.0842 0.3275 0.042 Uiso 1 1 calc R . .
C19 C -0.1427(3) 0.2582(2) 0.39187(13) 0.0162(10) Uani 1 1 d . . .
C20 C -0.0269(3) 0.2604(2) 0.39543(14) 0.0284(12) Uani 1 1 d . . .
H20A H -0.0044 0.2181 0.4121 0.043 Uiso 1 1 calc R . .
H20B H -0.0061 0.3103 0.4063 0.043 Uiso 1 1 calc R . .
H20C H 0.0035 0.2541 0.3702 0.043 Uiso 1 1 calc R . .
C21 C -0.1860(4) 0.2652(3) 0.43167(13) 0.0281(12) Uani 1 1 d . . .
H21A H -0.2594 0.2575 0.4308 0.042 Uiso 1 1 calc R . .
H21B H -0.1711 0.3169 0.4419 0.042 Uiso 1 1 calc R . .
H21C H -0.1555 0.2256 0.4481 0.042 Uiso 1 1 calc R . .
C22 C -0.1737(3) 0.3279(2) 0.36784(14) 0.0248(12) Uani 1 1 d . . .
H22A H -0.2473 0.3336 0.3684 0.037 Uiso 1 1 calc R . .
H22B H -0.1514 0.3201 0.3415 0.037 Uiso 1 1 calc R . .
H22C H -0.1422 0.3750 0.3781 0.037 Uiso 1 1 calc R . .
C23 C -0.1861(3) 0.0720(2) 0.42803(13) 0.0137(7) Uani 1 1 d . . .
H23 H -0.2288 0.1180 0.4345 0.016 Uiso 1 1 calc R . .
C24 C -0.2549(3) 0.0004(2) 0.42929(13) 0.0213(11) Uani 1 1 d . . .
H24A H -0.3114 0.0074 0.4112 0.026 Uiso 1 1 calc R . .
H24B H -0.2160 -0.0460 0.4214 0.026 Uiso 1 1 calc R . .
C25 C -0.2971(4) -0.0122(3) 0.46913(14) 0.0311(13) Uani 1 1 d . . .
H25A H -0.3436 0.0309 0.4755 0.037 Uiso 1 1 calc R . .
H25B H -0.3366 -0.0611 0.4695 0.037 Uiso 1 1 calc R . .
C26 C -0.2146(4) -0.0166(3) 0.49914(14) 0.0357(14) Uani 1 1 d . . .
H26A H -0.1733 -0.0638 0.4949 0.043 Uiso 1 1 calc R . .
H26B H -0.2459 -0.0206 0.5246 0.043 Uiso 1 1 calc R . .
C27 C -0.1472(4) 0.0545(3) 0.49771(14) 0.0304(13) Uani 1 1 d . . .
H27A H -0.1868 0.1009 0.5051 0.036 Uiso 1 1 calc R . .
H27B H -0.0914 0.0484 0.5162 0.036 Uiso 1 1 calc R . .
C28 C -0.1035(4) 0.0664(3) 0.45819(13) 0.0242(11) Uani 1 1 d . . .
H28A H -0.0580 0.0226 0.4520 0.029 Uiso 1 1 calc R . .
H28B H -0.0628 0.1147 0.4579 0.029 Uiso 1 1 calc R . .
C50 C -0.4560(3) 0.15278(16) 0.50100(9) 0.0409(15) Uani 1 1 d G . .
H50 H -0.4226 0.1170 0.5173 0.049 Uiso 1 1 calc R . .
C51 C -0.5348(3) 0.12773(14) 0.47791(10) 0.0465(16) Uani 1 1 d G . .
H51 H -0.5553 0.0749 0.4785 0.056 Uiso 1 1 calc R . .
C52 C -0.5836(2) 0.1800(2) 0.45404(10) 0.0431(15) Uani 1 1 d G . .
H52 H -0.6374 0.1629 0.4383 0.052 Uiso 1 1 calc R . .
C53 C -0.5535(2) 0.25738(19) 0.45324(9) 0.0454(15) Uani 1 1 d G . .
H53 H -0.5869 0.2931 0.4369 0.054 Uiso 1 1 calc R . .
C54 C -0.4747(3) 0.28243(13) 0.47632(10) 0.0328(13) Uani 1 1 d G . .
H54 H -0.4542 0.3353 0.4758 0.039 Uiso 1 1 calc R . .
C55 C -0.4260(2) 0.23014(18) 0.50020(9) 0.0342(13) Uani 1 1 d G . .
C56 C -0.3383(4) 0.2569(3) 0.52400(16) 0.0497(16) Uani 1 1 d . . .
H56A H -0.2833 0.2740 0.5074 0.074 Uiso 1 1 calc R . .
H56B H -0.3148 0.2139 0.5400 0.074 Uiso 1 1 calc R . .
H56C H -0.3598 0.3002 0.5402 0.074 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 N2 2.071(3) . ?
Ti1 N1 2.082(3) . ?
Ti1 Cl1 2.3229(13) . ?
Ti1 Cl2 2.3296(14) . ?
Ti1 Se2 2.6382(8) . ?
Ti1 Se1 2.6557(12) . ?
Ti1 P2 3.0321(14) . ?
Ti1 P1 3.040(2) . ?
Se1 P1 2.1620(13) . ?
Se2 P2 2.1657(13) . ?
P1 N1 1.647(3) . ?
P1 C5 1.877(4) . ?
P1 C1 1.901(4) . ?
P2 N2 1.649(3) . ?
P2 C19 1.894(4) . ?
P2 C15 1.906(5) . ?
N1 C9 1.491(5) . ?
N2 C23 1.501(5) . ?
C1 C3 1.526(6) . ?
C1 C2 1.526(6) . ?
C1 C4 1.528(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.525(6) . ?
C5 C7 1.546(6) . ?
C5 C8 1.542(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.523(5) . ?
C9 C14 1.535(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.526(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.543(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(7) . ?
C15 C18 1.524(6) . ?
C15 C17 1.547(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.517(6) . ?
C19 C22 1.524(6) . ?
C19 C20 1.538(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C28 1.526(6) . ?
C23 C24 1.533(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.523(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.515(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.502(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
 
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
N2 Ti1 N1 159.43(13) . . ?
N2 Ti1 Cl1 94.69(10) . . ?
N1 Ti1 Cl1 98.19(10) . . ?
N2 Ti1 Cl2 101.74(10) . . ?
N1 Ti1 Cl2 94.70(10) . . ?
Cl1 Ti1 Cl2 88.01(5) . . ?
N2 Ti1 Se2 75.20(9) . . ?
N1 Ti1 Se2 93.29(9) . . ?
Cl1 Ti1 Se2 168.10(4) . . ?
Cl2 Ti1 Se2 87.94(4) . . ?
N2 Ti1 Se1 89.03(10) . . ?
N1 Ti1 Se1 74.85(10) . . ?
Cl1 Ti1 Se1 90.91(4) . . ?
Cl2 Ti1 Se1 169.23(4) . . ?
Se2 Ti1 Se1 95.11(3) . . ?
N2 Ti1 P2 31.01(9) . . ?
N1 Ti1 P2 135.43(10) . . ?
Cl1 Ti1 P2 125.27(5) . . ?
Cl2 Ti1 P2 96.06(5) . . ?
Se2 Ti1 P2 44.23(3) . . ?
Se1 Ti1 P2 93.31(4) . . ?
N2 Ti1 P1 131.75(10) . . ?
N1 Ti1 P1 30.88(10) . . ?
Cl1 Ti1 P1 95.98(4) . . ?
Cl2 Ti1 P1 125.52(5) . . ?
Se2 Ti1 P1 95.47(3) . . ?
Se1 Ti1 P1 43.97(3) . . ?
P2 Ti1 P1 123.21(4) . . ?
P1 Se1 Ti1 77.51(5) . . ?
P2 Se2 Ti1 77.59(4) . . ?
N1 P1 C5 112.77(18) . . ?
N1 P1 C1 114.19(19) . . ?
C5 P1 C1 111.6(2) . . ?
N1 P1 Se1 98.97(13) . . ?
C5 P1 Se1 109.28(15) . . ?
C1 P1 Se1 109.26(14) . . ?
C5 P1 Ti1 122.86(14) . . ?
C1 P1 Ti1 125.36(14) . . ?
Se1 P1 Ti1 58.52(3) . . ?
N2 P2 C19 113.38(19) . . ?
N2 P2 C15 114.13(19) . . ?
C19 P2 C15 110.37(19) . . ?
N2 P2 Se2 98.45(12) . . ?
C19 P2 Se2 111.34(14) . . ?
C15 P2 Se2 108.55(16) . . ?
C19 P2 Ti1 127.29(14) . . ?
C15 P2 Ti1 122.05(13) . . ?
Se2 P2 Ti1 58.18(3) . . ?
C9 N1 P1 119.9(3) . . ?
C9 N1 Ti1 131.1(2) . . ?
P1 N1 Ti1 108.66(18) . . ?
C23 N2 P2 118.9(3) . . ?
C23 N2 Ti1 132.4(2) . . ?
P2 N2 Ti1 108.66(18) . . ?
C3 C1 C2 110.0(4) . . ?
C3 C1 C4 109.2(4) . . ?
C2 C1 C4 106.5(4) . . ?
C3 C1 P1 113.6(3) . . ?
C2 C1 P1 110.6(3) . . ?
C4 C1 P1 106.7(3) . . ?
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 107.6(4) . . ?
C6 C5 C8 108.0(3) . . ?
C7 C5 C8 108.7(4) . . ?
C6 C5 P1 108.8(3) . . ?
C7 C5 P1 109.7(3) . . ?
C8 C5 P1 113.9(3) . . ?
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 C10 111.6(3) . . ?
N1 C9 C14 112.3(3) . . ?
C10 C9 C14 112.1(3) . . ?
N1 C9 H9 106.8 . . ?
C10 C9 H9 106.8 . . ?
C14 C9 H9 106.8 . . ?
C11 C10 C9 111.7(4) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 111.7(3) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 110.0(4) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 110.0(4) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C9 C14 C13 110.0(3) . . ?
C9 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C9 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C18 110.5(4) . . ?
C16 C15 C17 109.4(4) . . ?
C18 C15 C17 107.0(4) . . ?
C16 C15 P2 112.5(3) . . ?
C18 C15 P2 107.0(3) . . ?
C17 C15 P2 110.2(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C22 110.3(4) . . ?
C21 C19 C20 107.4(4) . . ?
C22 C19 C20 107.1(4) . . ?
C21 C19 P2 115.1(3) . . ?
C22 C19 P2 109.6(3) . . ?
C20 C19 P2 107.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C28 111.7(3) . . ?
N2 C23 C24 112.6(3) . . ?
C28 C23 C24 110.8(3) . . ?
N2 C23 H23 107.2 . . ?
C28 C23 H23 107.2 . . ?
C24 C23 H23 107.2 . . ?
C25 C24 C23 111.0(4) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 112.5(4) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 111.1(4) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 111.3(4) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 111.8(4) . . ?
C27 C28 H28A 109.3 . . ?
C23 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C23 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 H50 120.0 . . ?
C55 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C56 119.8(3) . . ?
C50 C55 C56 120.2(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.909
_diffrn_reflns_theta_full              25.01
_diffrn_measured_fraction_theta_full   0.909
_refine_diff_density_max    0.852
_refine_diff_density_min   -0.440
_refine_diff_density_rms    0.105
