#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/13/4071345.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_4071345
loop_
_publ_author_name
'Vujkovic, Nadia'
'Fillol, Julio Lloret'
'Ward, Benjamin D.'
'Wadepohl, Hubert'
'Mountford, Philip'
'Gade, Lutz H.'
_publ_section_title
;
 Insertions into Azatitanacyclobutenes: New Insights into Three-Component
 Coupling Reactions Involving Imidotitanium Intermediates
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2518
_journal_paper_doi               10.1021/om8001203
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C40.5 H48 N4 Se Ti'
_chemical_formula_weight         717.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_nv11
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.311(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2101(13)
_cell_length_b                   12.1801(14)
_cell_length_c                   25.940(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3513.1(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 1997-2006)'
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2006)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens, 1999-2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            88720
_diffrn_reflns_theta_full        32.30
_diffrn_reflns_theta_max         32.30
_diffrn_reflns_theta_min         1.83
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004-2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         11743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                8927
_reflns_number_total             11743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001203-file002.cif
_cod_data_source_block           complex_3
_cod_original_cell_volume        3513.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40.50 H48 N4 Se Ti'
_cod_database_code               4071345
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               641
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.34263(14) 0.29308(13) 0.39640(6) 0.0138(3) Uani 1 1 d .
H1 H 0.4198 0.3068 0.4150 0.017 Uiso 1 1 calc R
C2 C 0.26758(14) 0.37944(13) 0.38621(6) 0.0150(3) Uani 1 1 d .
C3 C 0.11819(14) -0.04007(13) 0.28062(6) 0.0148(3) Uani 1 1 d .
H3A H 0.1789 -0.0989 0.2879 0.018 Uiso 1 1 calc R
H3B H 0.0820 -0.0482 0.2440 0.018 Uiso 1 1 calc R
C4 C -0.03018(16) -0.17546(13) 0.30359(6) 0.0184(3) Uani 1 1 d .
H4A H -0.0977 -0.1904 0.3232 0.028 Uiso 1 1 calc R
H4B H 0.0341 -0.2288 0.3134 0.028 Uiso 1 1 calc R
H4C H -0.0574 -0.1815 0.2663 0.028 Uiso 1 1 calc R
C5 C -0.07893(14) 0.02762(13) 0.30311(5) 0.0136(3) Uani 1 1 d .
C6 C -0.19550(15) 0.00291(14) 0.28014(6) 0.0188(3) Uani 1 1 d .
H6 H -0.2176 -0.0710 0.2721 0.023 Uiso 1 1 calc R
C7 C -0.27855(15) 0.08633(15) 0.26921(6) 0.0201(3) Uani 1 1 d .
H7 H -0.3580 0.0705 0.2535 0.024 Uiso 1 1 calc R
C8 C -0.24391(15) 0.19358(15) 0.28153(6) 0.0200(3) Uani 1 1 d .
H8 H -0.2992 0.2525 0.2746 0.024 Uiso 1 1 calc R
C9 C -0.12762(15) 0.21275(14) 0.30401(6) 0.0172(3) Uani 1 1 d .
H9 H -0.1045 0.2861 0.3127 0.021 Uiso 1 1 calc R
C10 C 0.13692(13) 0.04267(13) 0.45311(6) 0.0130(3) Uani 1 1 d .
C11 C 0.13999(14) -0.05300(14) 0.48294(6) 0.0155(3) Uani 1 1 d .
H11 H 0.1166 -0.1209 0.4667 0.019 Uiso 1 1 calc R
C12 C 0.17718(14) -0.05003(15) 0.53649(6) 0.0188(3) Uani 1 1 d .
C13 C 0.21368(15) 0.04914(16) 0.55973(6) 0.0218(3) Uani 1 1 d .
H13 H 0.2414 0.0511 0.5959 0.026 Uiso 1 1 calc R
C14 C 0.21030(16) 0.14632(15) 0.53079(7) 0.0217(3) Uani 1 1 d .
C15 C 0.16854(15) 0.14271(13) 0.47809(6) 0.0171(3) Uani 1 1 d .
H15 H 0.1612 0.2090 0.4586 0.021 Uiso 1 1 calc R
C16 C 0.17662(17) -0.15447(16) 0.56740(7) 0.0255(4) Uani 1 1 d .
H16A H 0.2108 -0.1404 0.6035 0.038 Uiso 1 1 calc R
H16B H 0.2249 -0.2102 0.5523 0.038 Uiso 1 1 calc R
H16C H 0.0938 -0.1809 0.5665 0.038 Uiso 1 1 calc R
C17 C 0.2563(2) 0.25243(17) 0.55574(8) 0.0377(5) Uani 1 1 d .
H17A H 0.2410 0.2536 0.5921 0.057 Uiso 1 1 calc R
H17B H 0.2150 0.3143 0.5371 0.057 Uiso 1 1 calc R
H17C H 0.3430 0.2583 0.5543 0.057 Uiso 1 1 calc R
C18 C 0.25569(14) 0.09102(13) 0.24854(6) 0.0144(3) Uani 1 1 d .
C19 C 0.27814(16) 0.01684(14) 0.20939(6) 0.0198(3) Uani 1 1 d .
H19 H 0.2391 -0.0525 0.2071 0.024 Uiso 1 1 calc R
C20 C 0.35734(17) 0.04395(15) 0.17381(7) 0.0250(4) Uani 1 1 d .
C21 C 0.41551(17) 0.14370(15) 0.17743(7) 0.0235(4) Uani 1 1 d .
H21 H 0.4707 0.1611 0.1537 0.028 Uiso 1 1 calc R
C22 C 0.39427(15) 0.21946(14) 0.21552(6) 0.0192(3) Uani 1 1 d .
C23 C 0.31406(14) 0.19333(13) 0.25036(6) 0.0157(3) Uani 1 1 d .
H23 H 0.2984 0.2456 0.2759 0.019 Uiso 1 1 calc R
C24 C 0.3785(2) -0.03691(19) 0.13160(9) 0.0443(6) Uani 1 1 d .
H24A H 0.3507 -0.0050 0.0975 0.066 Uiso 1 1 calc R
H24B H 0.3340 -0.1048 0.1361 0.066 Uiso 1 1 calc R
H24C H 0.4646 -0.0533 0.1339 0.066 Uiso 1 1 calc R
C25 C 0.45652(17) 0.32934(15) 0.21839(8) 0.0267(4) Uani 1 1 d .
H25A H 0.4129 0.3796 0.1932 0.040 Uiso 1 1 calc R
H25B H 0.5391 0.3203 0.2104 0.040 Uiso 1 1 calc R
H25C H 0.4580 0.3596 0.2535 0.040 Uiso 1 1 calc R
C26 C 0.06074(14) -0.06068(12) 0.37551(6) 0.0131(3) Uani 1 1 d .
H26A H -0.0077 -0.0839 0.3936 0.016 Uiso 1 1 calc R
H26B H 0.1240 -0.1174 0.3823 0.016 Uiso 1 1 calc R
C27 C 0.01757(14) -0.05873(12) 0.31606(6) 0.0133(3) Uani 1 1 d .
C28 C 0.29526(14) 0.49204(12) 0.40382(6) 0.0157(3) Uani 1 1 d .
C29 C 0.26684(15) 0.58194(13) 0.37111(6) 0.0181(3) Uani 1 1 d .
H29 H 0.2269 0.5703 0.3370 0.022 Uiso 1 1 calc R
C30 C 0.29616(16) 0.68810(14) 0.38771(7) 0.0210(3) Uani 1 1 d .
H30 H 0.2777 0.7480 0.3646 0.025 Uiso 1 1 calc R
C31 C 0.35212(18) 0.70731(14) 0.43764(8) 0.0281(4) Uani 1 1 d .
H31 H 0.3715 0.7800 0.4491 0.034 Uiso 1 1 calc R
C32 C 0.3793(2) 0.61885(16) 0.47059(8) 0.0364(5) Uani 1 1 d .
H32 H 0.4177 0.6311 0.5049 0.044 Uiso 1 1 calc R
C33 C 0.35116(19) 0.51235(14) 0.45402(7) 0.0278(4) Uani 1 1 d .
H33 H 0.3703 0.4527 0.4772 0.033 Uiso 1 1 calc R
C34 C 0.41975(14) 0.10876(12) 0.39383(6) 0.0133(3) Uani 1 1 d .
C35 C 0.38223(15) -0.00992(13) 0.38183(7) 0.0207(3) Uani 1 1 d .
H35A H 0.3232 -0.0325 0.4045 0.031 Uiso 1 1 calc R
H35B H 0.4530 -0.0577 0.3878 0.031 Uiso 1 1 calc R
H35C H 0.3464 -0.0157 0.3454 0.031 Uiso 1 1 calc R
C36 C 0.47123(17) 0.11341(15) 0.45162(6) 0.0229(4) Uani 1 1 d .
H36A H 0.4997 0.1879 0.4605 0.034 Uiso 1 1 calc R
H36B H 0.5384 0.0617 0.4583 0.034 Uiso 1 1 calc R
H36C H 0.4083 0.0935 0.4729 0.034 Uiso 1 1 calc R
C37 C 0.51785(16) 0.13813(15) 0.36016(7) 0.0221(3) Uani 1 1 d .
H37A H 0.4849 0.1337 0.3234 0.033 Uiso 1 1 calc R
H37B H 0.5850 0.0866 0.3673 0.033 Uiso 1 1 calc R
H37C H 0.5464 0.2130 0.3683 0.033 Uiso 1 1 calc R
C38 C 0.0127(3) 0.0442(2) 0.04977(11) 0.0496(6) Uani 1 1 d .
H38 H 0.0215 0.0740 0.0839 0.059 Uiso 0.50 1 d PR
C39 C 0.0604(3) -0.0571(2) 0.04045(12) 0.0647(8) Uani 1 1 d .
H39 H 0.1017 -0.0979 0.0685 0.078 Uiso 1 1 calc R
C40 C -0.0487(3) 0.1000(2) 0.00944(12) 0.0646(8) Uani 1 1 d .
H40 H -0.0839 0.1690 0.0155 0.078 Uiso 1 1 calc R
C41 C 0.0361(5) 0.0962(4) 0.10041(19) 0.0402(10) Uani 0.50 1 d P
H41A H -0.0216 0.0683 0.1181 0.060 Uiso 0.50 1 d PG
H41B H 0.0335 0.1772 0.0959 0.060 Uiso 0.50 1 d PG
H41C H 0.1210 0.0851 0.1237 0.060 Uiso 0.50 1 d PG
N1 N 0.10814(11) 0.04233(10) 0.39887(5) 0.0119(2) Uani 1 1 d .
N2 N 0.18010(12) 0.06579(10) 0.28614(5) 0.0133(2) Uani 1 1 d .
N3 N -0.04518(12) 0.13265(11) 0.31427(5) 0.0135(2) Uani 1 1 d .
N4 N 0.31452(12) 0.18628(10) 0.38165(5) 0.0121(2) Uani 1 1 d .
Se Se 0.116479(15) 0.346997(13) 0.347403(6) 0.01809(5) Uani 1 1 d .
Ti Ti 0.14993(2) 0.14389(2) 0.347755(10) 0.01077(6) Uani 1 1 d .
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'
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'
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
C2 C1 N4 124.36(14) . .
C2 C1 H1 117.8 . .
N4 C1 H1 117.8 . .
C1 C2 C28 124.41(14) . .
C1 C2 Se 115.64(12) . .
C28 C2 Se 119.93(11) . .
N2 C3 C27 116.14(12) . .
N2 C3 H3A 108.3 . .
C27 C3 H3A 108.3 . .
N2 C3 H3B 108.3 . .
C27 C3 H3B 108.3 . .
H3A C3 H3B 107.4 . .
C27 C4 H4A 109.5 . .
C27 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C27 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C6 120.98(14) . .
N3 C5 C27 115.84(13) . .
C6 C5 C27 123.17(14) . .
C7 C6 C5 119.83(15) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C8 118.87(15) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C9 C8 C7 118.59(16) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
N3 C9 C8 123.30(16) . .
N3 C9 H9 118.3 . .
C8 C9 H9 118.3 . .
C11 C10 N1 122.64(14) . .
C11 C10 C15 118.78(14) . .
N1 C10 C15 118.53(14) . .
C10 C11 C12 120.77(15) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C13 C12 C11 119.20(16) . .
C13 C12 C16 121.69(15) . .
C11 C12 C16 119.11(16) . .
C12 C13 C14 121.10(15) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 118.96(15) . .
C15 C14 C17 120.28(17) . .
C13 C14 C17 120.70(16) . .
C14 C15 C10 121.03(15) . .
C14 C15 H15 119.5 . .
C10 C15 H15 119.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 C23 119.33(13) . .
N2 C18 C19 122.69(14) . .
C23 C18 C19 117.96(14) . .
C20 C19 C18 120.79(16) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C21 C20 C19 119.87(16) . .
C21 C20 C24 120.47(17) . .
C19 C20 C24 119.66(18) . .
C20 C21 C22 120.70(16) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C23 C22 C21 119.46(16) . .
C23 C22 C25 120.32(16) . .
C21 C22 C25 120.21(15) . .
C22 C23 C18 121.18(15) . .
C22 C23 H23 119.4 . .
C18 C23 H23 119.4 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N1 C26 C27 116.61(12) . .
N1 C26 H26A 108.1 . .
C27 C26 H26A 108.1 . .
N1 C26 H26B 108.1 . .
C27 C26 H26B 108.1 . .
H26A C26 H26B 107.3 . .
C5 C27 C4 112.04(13) . .
C5 C27 C26 110.69(12) . .
C4 C27 C26 104.48(12) . .
C5 C27 C3 108.52(12) . .
C4 C27 C3 105.61(12) . .
C26 C27 C3 115.41(12) . .
C33 C28 C29 117.98(15) . .
C33 C28 C2 120.62(14) . .
C29 C28 C2 121.41(14) . .
C30 C29 C28 120.97(15) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C31 C30 C29 120.55(16) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C32 C31 C30 118.91(16) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C31 C32 C33 120.78(18) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C28 120.79(16) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
N4 C34 C35 111.17(12) . .
N4 C34 C37 109.42(12) . .
C35 C34 C37 107.71(13) . .
N4 C34 C36 111.52(12) . .
C35 C34 C36 107.05(13) . .
C37 C34 C36 109.87(14) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C40 C38 C39 118.8(3) . .
C40 C38 C41 119.6(3) . .
C39 C38 C41 121.3(3) . .
C40 C38 H38 120.6 . .
C39 C38 H38 120.6 . .
C41 C38 H38 5.8 . .
C38 C39 C40 120.6(3) . 3
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 3 .
C38 C40 C39 120.6(3) . 3
C38 C40 H40 119.7 . .
C39 C40 H40 119.7 3 .
C38 C41 H38 10.7 . .
C38 C41 H41A 104(3) . .
H38 C41 H41A 93.1 . .
C38 C41 H41B 109.0 . .
H38 C41 H41B 114.8 . .
H41A C41 H41B 114.9 . .
C38 C41 H41C 120.1 . .
H38 C41 H41C 124.7 . .
H41A C41 H41C 108.0 . .
H41B C41 H41C 101.7 . .
C10 N1 C26 116.29(12) . .
C10 N1 Ti 130.34(10) . .
C26 N1 Ti 112.03(9) . .
C18 N2 C3 116.45(12) . .
C18 N2 Ti 130.77(10) . .
C3 N2 Ti 112.66(9) . .
C9 N3 C5 118.41(14) . .
C9 N3 Ti 129.82(11) . .
C5 N3 Ti 111.77(10) . .
C1 N4 C34 112.69(12) . .
C1 N4 Ti 121.88(10) . .
C34 N4 Ti 125.43(10) . .
C2 Se Ti 94.63(5) . .
N1 Ti N2 109.86(5) . .
N1 Ti N4 98.92(5) . .
N2 Ti N4 103.99(5) . .
N1 Ti N3 85.22(5) . .
N2 Ti N3 85.09(5) . .
N4 Ti N3 167.87(5) . .
N1 Ti Se 126.27(4) . .
N2 Ti Se 121.82(4) . .
N4 Ti Se 82.89(4) . .
N3 Ti Se 85.47(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.352(2) .
C1 N4 1.3810(19) .
C1 H1 0.9500 .
C2 C28 1.466(2) .
C2 Se 1.8986(16) .
C3 N2 1.4627(19) .
C3 C27 1.560(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C27 1.539(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N3 1.3549(19) .
C5 C6 1.398(2) .
C5 C27 1.516(2) .
C6 C7 1.383(2) .
C6 H6 0.9500 .
C7 C8 1.388(2) .
C7 H7 0.9500 .
C8 C9 1.379(2) .
C8 H8 0.9500 .
C9 N3 1.347(2) .
C9 H9 0.9500 .
C10 C11 1.397(2) .
C10 N1 1.4029(18) .
C10 C15 1.404(2) .
C11 C12 1.399(2) .
C11 H11 0.9500 .
C12 C13 1.388(3) .
C12 C16 1.504(2) .
C13 C14 1.400(3) .
C13 H13 0.9500 .
C14 C15 1.388(2) .
C14 C17 1.507(3) .
C15 H15 0.9500 .
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 N2 1.4050(19) .
C18 C23 1.405(2) .
C18 C19 1.406(2) .
C19 C20 1.399(2) .
C19 H19 0.9500 .
C20 C21 1.376(3) .
C20 C24 1.514(3) .
C21 C22 1.394(3) .
C21 H21 0.9500 .
C22 C23 1.391(2) .
C22 C25 1.507(2) .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N1 1.4635(19) .
C26 C27 1.557(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C28 C33 1.394(2) .
C28 C29 1.397(2) .
C29 C30 1.389(2) .
C29 H29 0.9500 .
C30 C31 1.385(3) .
C30 H30 0.9500 .
C31 C32 1.385(3) .
C31 H31 0.9500 .
C32 C33 1.390(2) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 N4 1.5126(19) .
C34 C35 1.526(2) .
C34 C37 1.531(2) .
C34 C36 1.537(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C40 1.359(4) .
C38 C39 1.379(4) .
C38 C41 1.451(5) .
C38 H38 0.9500 .
C39 C40 1.386(4) 3
C39 H39 0.9500 .
C40 C39 1.386(4) 3
C40 H40 0.9500 .
C41 H38 0.5151 .
C41 H41A 0.90(4) .
C41 H41B 0.9932 .
C41 H41C 1.0695 .
N1 Ti 1.9148(13) .
N2 Ti 1.9265(13) .
N3 Ti 2.2524(14) .
N4 Ti 2.0077(13) .
Se Ti 2.5019(4) .
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_4
N4 C1 C2 C28 177.19(14) .
N4 C1 C2 Se -1.6(2) .
N3 C5 C6 C7 -0.9(2) .
C27 C5 C6 C7 -179.64(14) .
C5 C6 C7 C8 -0.1(2) .
C6 C7 C8 C9 0.3(2) .
C7 C8 C9 N3 0.6(3) .
N1 C10 C11 C12 175.55(14) .
C15 C10 C11 C12 -1.8(2) .
C10 C11 C12 C13 -1.4(2) .
C10 C11 C12 C16 178.68(15) .
C11 C12 C13 C14 2.0(2) .
C16 C12 C13 C14 -178.04(16) .
C12 C13 C14 C15 0.6(3) .
C12 C13 C14 C17 -176.68(18) .
C13 C14 C15 C10 -3.9(3) .
C17 C14 C15 C10 173.41(18) .
C11 C10 C15 C14 4.5(2) .
N1 C10 C15 C14 -172.99(15) .
N2 C18 C19 C20 -177.77(15) .
C23 C18 C19 C20 0.7(2) .
C18 C19 C20 C21 0.9(3) .
C18 C19 C20 C24 -179.17(18) .
C19 C20 C21 C22 -1.5(3) .
C24 C20 C21 C22 178.56(19) .
C20 C21 C22 C23 0.5(3) .
C20 C21 C22 C25 -178.71(17) .
C21 C22 C23 C18 1.2(2) .
C25 C22 C23 C18 -179.59(15) .
N2 C18 C23 C22 176.73(14) .
C19 C18 C23 C22 -1.8(2) .
N3 C5 C27 C4 178.25(12) .
C6 C5 C27 C4 -3.0(2) .
N3 C5 C27 C26 62.07(17) .
C6 C5 C27 C26 -119.16(16) .
N3 C5 C27 C3 -65.54(16) .
C6 C5 C27 C3 113.24(16) .
N1 C26 C27 C5 -57.44(17) .
N1 C26 C27 C4 -178.22(13) .
N1 C26 C27 C3 66.28(17) .
N2 C3 C27 C5 60.93(16) .
N2 C3 C27 C4 -178.77(13) .
N2 C3 C27 C26 -63.92(17) .
C1 C2 C28 C33 -42.1(3) .
Se C2 C28 C33 136.73(15) .
C1 C2 C28 C29 137.89(17) .
Se C2 C28 C29 -43.3(2) .
C33 C28 C29 C30 1.6(3) .
C2 C28 C29 C30 -178.36(16) .
C28 C29 C30 C31 -1.4(3) .
C29 C30 C31 C32 0.6(3) .
C30 C31 C32 C33 0.0(3) .
C31 C32 C33 C28 0.2(4) .
C29 C28 C33 C32 -1.0(3) .
C2 C28 C33 C32 178.95(19) .
C40 C38 C39 C40 1.7(6) 3
C41 C38 C39 C40 -172.7(4) 3
C39 C38 C40 C39 -1.7(6) 3
C41 C38 C40 C39 172.8(4) 3
C11 C10 N1 C26 10.4(2) .
C15 C10 N1 C26 -172.25(14) .
C11 C10 N1 Ti -155.17(12) .
C15 C10 N1 Ti 22.2(2) .
C27 C26 N1 C10 174.55(12) .
C27 C26 N1 Ti -17.31(16) .
C23 C18 N2 C3 177.44(14) .
C19 C18 N2 C3 -4.1(2) .
C23 C18 N2 Ti -6.9(2) .
C19 C18 N2 Ti 171.56(12) .
C27 C3 N2 C18 -169.38(13) .
C27 C3 N2 Ti 14.19(16) .
C8 C9 N3 C5 -1.6(2) .
C8 C9 N3 Ti 177.58(12) .
C6 C5 N3 C9 1.8(2) .
C27 C5 N3 C9 -179.42(13) .
C6 C5 N3 Ti -177.58(12) .
C27 C5 N3 Ti 1.23(15) .
C2 C1 N4 C34 174.59(14) .
C2 C1 N4 Ti -5.4(2) .
C35 C34 N4 C1 174.54(13) .
C37 C34 N4 C1 -66.62(16) .
C36 C34 N4 C1 55.15(17) .
C35 C34 N4 Ti -5.53(17) .
C37 C34 N4 Ti 113.32(13) .
C36 C34 N4 Ti -124.92(13) .
C1 C2 Se Ti 5.62(12) .
C28 C2 Se Ti -173.27(12) .
C10 N1 Ti N2 142.84(12) .
C26 N1 Ti N2 -23.18(11) .
C10 N1 Ti N4 34.37(14) .
C26 N1 Ti N4 -131.65(10) .
C10 N1 Ti N3 -134.14(13) .
C26 N1 Ti N3 59.84(10) .
C10 N1 Ti Se -53.33(14) .
C26 N1 Ti Se 140.65(8) .
C18 N2 Ti N1 -150.92(13) .
C3 N2 Ti N1 24.86(12) .
C18 N2 Ti N4 -45.86(14) .
C3 N2 Ti N4 129.92(10) .
C18 N2 Ti N3 125.97(14) .
C3 N2 Ti N3 -58.25(10) .
C18 N2 Ti Se 44.40(15) .
C3 N2 Ti Se -139.82(9) .
C1 N4 Ti N1 -118.64(11) .
C34 N4 Ti N1 61.43(12) .
C1 N4 Ti N2 128.19(11) .
C34 N4 Ti N2 -51.74(12) .
C1 N4 Ti N3 -9.5(3) .
C34 N4 Ti N3 170.61(19) .
C1 N4 Ti Se 7.09(11) .
C34 N4 Ti Se -172.84(11) .
C9 N3 Ti N1 124.73(14) .
C5 N3 Ti N1 -56.00(10) .
C9 N3 Ti N2 -124.82(14) .
C5 N3 Ti N2 54.45(10) .
C9 N3 Ti N4 14.2(3) .
C5 N3 Ti N4 -166.6(2) .
C9 N3 Ti Se -2.29(13) .
C5 N3 Ti Se 176.97(10) .
C2 Se Ti N1 90.00(7) .
C2 Se Ti N2 -107.96(7) .
C2 Se Ti N4 -5.88(6) .
C2 Se Ti N3 170.68(6) .
