#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:17:54 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178697 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/08/4080886.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_4080886
loop_
_publ_author_name
'Unruangsri, Junjuda'
'Morgan, Hannah'
'Schwarz, Andrew D.'
'Schofield, A. Daniel'
'Mountford, Philip'
_publ_section_title
;
 Synthesis and Reactivity of Titanium Hydrazido Complexes Supported by
 Diamido-Ether Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3091
_journal_paper_doi               10.1021/om400311w
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C20 H52 N4 O2 Se2 Si4 Ti2'
_chemical_formula_sum            'C20 H52 N4 O2 Se2 Si4 Ti2'
_chemical_formula_weight         746.72
_chemical_name_systematic
;
Ti2(N2O)2(u-Se)2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.159(7)
_cell_angle_beta                 71.134(7)
_cell_angle_gamma                69.448(7)
_cell_formula_units_Z            2
_cell_length_a                   11.6769(9)
_cell_length_b                   13.0496(9)
_cell_length_c                   14.0198(11)
_cell_measurement_reflns_used    11201
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     1763.2(3)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7306
_diffrn_reflns_theta_full        74.092
_diffrn_reflns_theta_max         76.383
_diffrn_reflns_theta_min         3.577
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.692
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.09
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1927
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.0002220
_refine_ls_shift/su_mean         0.0000122
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 8.59 -2.51 3.57 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0981
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0880
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6241
_reflns_number_total             7306
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.47
_oxford_diffrn_Wilson_scale      0.08
_oxford_refine_ls_r_factor_ref   0.0944
_oxford_refine_ls_scale          2.599(7)
_oxford_reflns_number_all        7277
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            om400311w_si_002.cif
_cod_data_source_block           COMPOUND_21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4080886
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Ti1 Ti 0.09009(12) 0.41149(12) 0.59125(10) 0.0294 1.0000 Uani .
Ti101 Ti 0.40595(12) 0.91227(11) 0.08791(10) 0.0275 1.0000 Uani .
Se1 Se 0.11552(7) 0.58164(8) 0.42659(6) 0.0356 1.0000 Uani .
Se101 Se 0.37423(7) 1.09589(7) -0.06598(6) 0.0314 1.0000 Uani .
N1 N 0.2289(6) 0.2870(6) 0.5698(5) 0.0361 1.0000 Uani .
N2 N 0.0870(6) 0.4640(6) 0.7009(5) 0.0312 1.0000 Uani .
N101 N 0.3770(6) 0.7957(6) 0.0550(5) 0.0342 1.0000 Uani .
N102 N 0.2871(6) 0.9547(5) 0.2047(5) 0.0312 1.0000 Uani .
O1 O 0.0552(5) 0.2531(5) 0.7552(4) 0.0384 1.0000 Uani .
O101 O 0.4399(5) 0.7437(5) 0.2437(4) 0.0348 1.0000 Uani .
Si1 Si 0.3078(2) 0.2430(2) 0.45945(18) 0.0363 1.0000 Uani .
Si2 Si 0.1880(2) 0.5420(2) 0.69022(18) 0.0376 1.0000 Uani .
Si101 Si 0.4306(2) 0.75812(19) -0.05937(17) 0.0358 1.0000 Uani .
Si102 Si 0.1341(2) 1.03984(19) 0.19773(17) 0.0370 1.0000 Uani .
C1 C 0.1589(8) 0.1530(7) 0.7480(6) 0.0406 1.0000 Uani .
C2 C 0.2702(8) 0.2012(8) 0.6733(6) 0.0401 1.0000 Uani .
C3 C 0.0413(8) 0.2853(7) 0.8449(6) 0.0418 1.0000 Uani .
C4 C 0.0007(8) 0.4177(8) 0.8036(6) 0.0415 1.0000 Uani .
C5 C 0.3123(12) 0.0844(9) 0.4970(9) 0.0627 1.0000 Uani .
C6 C 0.2314(10) 0.3315(10) 0.3421(8) 0.0592 1.0000 Uani .
C7 C 0.4717(9) 0.2585(9) 0.4195(8) 0.0536 1.0000 Uani .
C8 C 0.1283(10) 0.7040(8) 0.6262(9) 0.0564 1.0000 Uani .
C9 C 0.3425(7) 0.4937(8) 0.6078(7) 0.0437 1.0000 Uani .
C10 C 0.2093(10) 0.5074(10) 0.8290(8) 0.0569 1.0000 Uani .
C101 C 0.4238(8) 0.6480(7) 0.2287(7) 0.0400 1.0000 Uani .
C102 C 0.3319(8) 0.6990(7) 0.1541(6) 0.0379 1.0000 Uani .
C103 C 0.3596(8) 0.7668(7) 0.3388(6) 0.0392 1.0000 Uani .
C104 C 0.3311(8) 0.8983(7) 0.3075(6) 0.0367 1.0000 Uani .
C105 C 0.5645(9) 0.6252(8) -0.0385(8) 0.0502 1.0000 Uani .
C106 C 0.4902(9) 0.8767(8) -0.1833(6) 0.0443 1.0000 Uani .
C107 C 0.3009(9) 0.7298(10) -0.0876(8) 0.0550 1.0000 Uani .
C108 C 0.1250(9) 1.2007(8) 0.1457(8) 0.0523 1.0000 Uani .
C109 C 0.0765(8) 1.0087(8) 0.1053(7) 0.0446 1.0000 Uani .
C110 C 0.0313(9) 0.9965(9) 0.3360(7) 0.0513 1.0000 Uani .
H11 H 0.1773 0.1017 0.8178 0.0530 1.0000 Uiso R
H12 H 0.1389 0.1086 0.7187 0.0530 1.0000 Uiso R
H21 H 0.2956 0.2397 0.7052 0.0520 1.0000 Uiso R
H22 H 0.3404 0.1399 0.6597 0.0520 1.0000 Uiso R
H31 H 0.1193 0.2585 0.8682 0.0539 1.0000 Uiso R
H32 H -0.0192 0.2518 0.9052 0.0539 1.0000 Uiso R
H41 H 0.0029 0.4462 0.8554 0.0550 1.0000 Uiso R
H42 H -0.0836 0.4435 0.7931 0.0550 1.0000 Uiso R
H51 H 0.3556 0.0606 0.4370 0.0875 1.0000 Uiso R
H52 H 0.3536 0.0365 0.5560 0.0875 1.0000 Uiso R
H53 H 0.2292 0.0763 0.5174 0.0875 1.0000 Uiso R
H61 H 0.2762 0.3068 0.2828 0.0786 1.0000 Uiso R
H62 H 0.2306 0.4132 0.3197 0.0786 1.0000 Uiso R
H63 H 0.1475 0.3263 0.3596 0.0786 1.0000 Uiso R
H71 H 0.5158 0.2345 0.3598 0.0737 1.0000 Uiso R
H72 H 0.5116 0.2102 0.4793 0.0737 1.0000 Uiso R
H73 H 0.4712 0.3381 0.4004 0.0737 1.0000 Uiso R
H81 H 0.0490 0.7307 0.6687 0.0713 1.0000 Uiso R
H82 H 0.1847 0.7451 0.6211 0.0713 1.0000 Uiso R
H83 H 0.1164 0.7240 0.5556 0.0713 1.0000 Uiso R
H91 H 0.3745 0.4101 0.6400 0.0556 1.0000 Uiso R
H92 H 0.4017 0.5316 0.6020 0.0556 1.0000 Uiso R
H93 H 0.3334 0.5105 0.5364 0.0556 1.0000 Uiso R
H101 H 0.2398 0.4248 0.8636 0.0715 1.0000 Uiso R
H102 H 0.2666 0.5466 0.8249 0.0715 1.0000 Uiso R
H103 H 0.1309 0.5324 0.8731 0.0715 1.0000 Uiso R
H1011 H 0.5024 0.6084 0.1959 0.0504 1.0000 Uiso R
H1012 H 0.3941 0.5923 0.2965 0.0504 1.0000 Uiso R
H1021 H 0.2505 0.7295 0.1902 0.0474 1.0000 Uiso R
H1022 H 0.3261 0.6397 0.1339 0.0474 1.0000 Uiso R
H1031 H 0.4009 0.7261 0.3987 0.0494 1.0000 Uiso R
H1032 H 0.2847 0.7420 0.3582 0.0494 1.0000 Uiso R
H1041 H 0.4036 0.9211 0.3004 0.0468 1.0000 Uiso R
H1042 H 0.2668 0.9218 0.3625 0.0468 1.0000 Uiso R
H1051 H 0.6314 0.6388 -0.0233 0.0691 1.0000 Uiso R
H1052 H 0.5956 0.6058 -0.1017 0.0691 1.0000 Uiso R
H1053 H 0.5386 0.5601 0.0211 0.0691 1.0000 Uiso R
H1061 H 0.5178 0.8527 -0.2437 0.0593 1.0000 Uiso R
H1062 H 0.5579 0.8908 -0.1713 0.0593 1.0000 Uiso R
H1063 H 0.4252 0.9466 -0.1972 0.0593 1.0000 Uiso R
H1071 H 0.2331 0.7999 -0.0986 0.0692 1.0000 Uiso R
H1072 H 0.3279 0.7129 -0.1524 0.0692 1.0000 Uiso R
H1073 H 0.2709 0.6672 -0.0296 0.0692 1.0000 Uiso R
H1081 H 0.1529 1.2185 0.1922 0.0699 1.0000 Uiso R
H1082 H 0.0405 1.2455 0.1417 0.0699 1.0000 Uiso R
H1083 H 0.1756 1.2246 0.0748 0.0699 1.0000 Uiso R
H1091 H 0.0816 0.9264 0.1312 0.0569 1.0000 Uiso R
H1092 H -0.0076 1.0511 0.1009 0.0569 1.0000 Uiso R
H1093 H 0.1275 1.0301 0.0340 0.0569 1.0000 Uiso R
H1101 H 0.0584 1.0129 0.3852 0.0672 1.0000 Uiso R
H1102 H -0.0534 1.0393 0.3343 0.0672 1.0000 Uiso R
H1103 H 0.0358 0.9146 0.3646 0.0672 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2191 1.8069 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.7943 1.1372 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ti1 2_566 Ti1 Se1 2_566 46.35(4) yes
Ti1 2_566 Ti1 Se1 . 47.13(4) yes
Se1 2_566 Ti1 Se1 . 93.48(5) yes
Ti1 2_566 Ti1 N1 . 123.4(2) yes
Se1 2_566 Ti1 N1 . 119.1(2) yes
Se1 . Ti1 N1 . 105.5(2) yes
Ti1 2_566 Ti1 N2 . 118.2(2) yes
Se1 2_566 Ti1 N2 . 115.27(19) yes
Se1 . Ti1 N2 . 102.63(19) yes
N1 . Ti1 N2 . 115.8(3) yes
Ti1 2_566 Ti1 O1 . 131.23(14) yes
Se1 2_566 Ti1 O1 . 84.95(13) yes
Se1 . Ti1 O1 . 176.74(16) yes
N1 . Ti1 O1 . 77.8(2) yes
N2 . Ti1 O1 . 75.5(2) yes
Ti101 2_675 Ti101 Se101 2_675 46.40(4) yes
Ti101 2_675 Ti101 Se101 . 46.91(4) yes
Se101 2_675 Ti101 Se101 . 93.31(5) yes
Ti101 2_675 Ti101 N101 . 121.9(2) yes
Se101 2_675 Ti101 N101 . 115.6(2) yes
Se101 . Ti101 N101 . 107.0(2) yes
Ti101 2_675 Ti101 N102 . 119.73(19) yes
Se101 2_675 Ti101 N102 . 118.19(19) yes
Se101 . Ti101 N102 . 101.96(19) yes
N101 . Ti101 N102 . 115.9(3) yes
Ti101 2_675 Ti101 O101 . 130.76(14) yes
Se101 2_675 Ti101 O101 . 84.52(13) yes
Se101 . Ti101 O101 . 175.09(15) yes
N101 . Ti101 O101 . 77.9(2) yes
N102 . Ti101 O101 . 75.3(2) yes
Ti1 2_566 Se1 Ti1 . 86.52(5) yes
Ti101 2_675 Se101 Ti101 . 86.69(5) yes
Ti1 . N1 Si1 . 134.0(4) yes
Ti1 . N1 C2 . 112.4(5) yes
Si1 . N1 C2 . 113.2(5) yes
Ti1 . N2 Si2 . 124.9(3) yes
Ti1 . N2 C4 . 113.0(5) yes
Si2 . N2 C4 . 121.6(5) yes
Ti101 . N101 Si101 . 132.0(3) yes
Ti101 . N101 C102 . 113.3(5) yes
Si101 . N101 C102 . 112.1(5) yes
Ti101 . N102 Si102 . 124.7(3) yes
Ti101 . N102 C104 . 113.8(5) yes
Si102 . N102 C104 . 121.2(5) yes
Ti1 . O1 C1 . 106.6(4) yes
Ti1 . O1 C3 . 109.8(4) yes
C1 . O1 C3 . 114.2(6) yes
Ti101 . O101 C101 . 107.9(4) yes
Ti101 . O101 C103 . 110.0(4) yes
C101 . O101 C103 . 114.5(6) yes
N1 . Si1 C5 . 110.2(4) yes
N1 . Si1 C6 . 111.9(4) yes
C5 . Si1 C6 . 107.8(5) yes
N1 . Si1 C7 . 109.1(4) yes
C5 . Si1 C7 . 108.7(5) yes
C6 . Si1 C7 . 109.0(5) yes
N2 . Si2 C8 . 112.5(4) yes
N2 . Si2 C9 . 108.8(4) yes
C8 . Si2 C9 . 109.2(4) yes
N2 . Si2 C10 . 109.0(4) yes
C8 . Si2 C10 . 108.7(5) yes
C9 . Si2 C10 . 108.6(5) yes
N101 . Si101 C105 . 109.9(4) yes
N101 . Si101 C106 . 112.7(3) yes
C105 . Si101 C106 . 106.2(4) yes
N101 . Si101 C107 . 109.7(4) yes
C105 . Si101 C107 . 110.4(5) yes
C106 . Si101 C107 . 107.9(4) yes
N102 . Si102 C108 . 111.8(4) yes
N102 . Si102 C109 . 108.3(4) yes
C108 . Si102 C109 . 109.5(5) yes
N102 . Si102 C110 . 109.4(4) yes
C108 . Si102 C110 . 109.4(4) yes
C109 . Si102 C110 . 108.4(4) yes
O1 . C1 C2 . 107.1(6) yes
O1 . C1 H11 . 111.2 no
C2 . C1 H11 . 110.7 no
O1 . C1 H12 . 110.2 no
C2 . C1 H12 . 109.8 no
H11 . C1 H12 . 107.9 no
C1 . C2 N1 . 106.5(6) yes
C1 . C2 H21 . 110.3 no
N1 . C2 H21 . 110.5 no
C1 . C2 H22 . 111.5 no
N1 . C2 H22 . 110.3 no
H21 . C2 H22 . 107.6 no
O1 . C3 C4 . 105.7(6) yes
O1 . C3 H31 . 110.8 no
C4 . C3 H31 . 110.2 no
O1 . C3 H32 . 111.3 no
C4 . C3 H32 . 111.0 no
H31 . C3 H32 . 107.9 no
C3 . C4 N2 . 108.5(7) yes
C3 . C4 H41 . 110.2 no
N2 . C4 H41 . 109.6 no
C3 . C4 H42 . 109.8 no
N2 . C4 H42 . 110.9 no
H41 . C4 H42 . 107.8 no
Si1 . C5 H51 . 110.0 no
Si1 . C5 H52 . 109.5 no
H51 . C5 H52 . 109.5 no
Si1 . C5 H53 . 108.9 no
H51 . C5 H53 . 109.5 no
H52 . C5 H53 . 109.5 no
Si1 . C6 H61 . 110.7 no
Si1 . C6 H62 . 109.4 no
H61 . C6 H62 . 107.9 no
Si1 . C6 H63 . 111.4 no
H61 . C6 H63 . 109.5 no
H62 . C6 H63 . 107.9 no
Si1 . C7 H71 . 110.0 no
Si1 . C7 H72 . 108.6 no
H71 . C7 H72 . 109.5 no
Si1 . C7 H73 . 109.9 no
H71 . C7 H73 . 109.5 no
H72 . C7 H73 . 109.5 no
Si2 . C8 H81 . 110.2 no
Si2 . C8 H82 . 111.3 no
H81 . C8 H82 . 107.9 no
Si2 . C8 H83 . 110.4 no
H81 . C8 H83 . 108.0 no
H82 . C8 H83 . 108.9 no
Si2 . C9 H91 . 110.1 no
Si2 . C9 H92 . 111.9 no
H91 . C9 H92 . 108.6 no
Si2 . C9 H93 . 109.9 no
H91 . C9 H93 . 107.4 no
H92 . C9 H93 . 108.8 no
Si2 . C10 H101 . 110.4 no
Si2 . C10 H102 . 110.5 no
H101 . C10 H102 . 109.1 no
Si2 . C10 H103 . 110.5 no
H101 . C10 H103 . 108.0 no
H102 . C10 H103 . 108.3 no
O101 . C101 C102 . 107.7(6) yes
O101 . C101 H1011 . 109.7 no
C102 . C101 H1011 . 109.5 no
O101 . C101 H1012 . 110.8 no
C102 . C101 H1012 . 110.9 no
H1011 . C101 H1012 . 108.2 no
C101 . C102 N101 . 107.8(6) yes
C101 . C102 H1021 . 109.9 no
N101 . C102 H1021 . 110.2 no
C101 . C102 H1022 . 110.9 no
N101 . C102 H1022 . 110.2 no
H1021 . C102 H1022 . 107.9 no
O101 . C103 C104 . 105.2(6) yes
O101 . C103 H1031 . 110.6 no
C104 . C103 H1031 . 111.0 no
O101 . C103 H1032 . 110.7 no
C104 . C103 H1032 . 110.8 no
H1031 . C103 H1032 . 108.5 no
C103 . C104 N102 . 107.8(6) yes
C103 . C104 H1041 . 110.6 no
N102 . C104 H1041 . 111.0 no
C103 . C104 H1042 . 109.8 no
N102 . C104 H1042 . 109.6 no
H1041 . C104 H1042 . 108.1 no
Si101 . C105 H1051 . 110.9 no
Si101 . C105 H1052 . 110.1 no
H1051 . C105 H1052 . 108.4 no
Si101 . C105 H1053 . 110.2 no
H1051 . C105 H1053 . 108.1 no
H1052 . C105 H1053 . 109.0 no
Si101 . C106 H1061 . 109.8 no
Si101 . C106 H1062 . 109.2 no
H1061 . C106 H1062 . 109.5 no
Si101 . C106 H1063 . 109.4 no
H1061 . C106 H1063 . 109.5 no
H1062 . C106 H1063 . 109.5 no
Si101 . C107 H1071 . 108.8 no
Si101 . C107 H1072 . 110.6 no
H1071 . C107 H1072 . 107.5 no
Si101 . C107 H1073 . 111.6 no
H1071 . C107 H1073 . 108.7 no
H1072 . C107 H1073 . 109.6 no
Si102 . C108 H1081 . 110.7 no
Si102 . C108 H1082 . 110.3 no
H1081 . C108 H1082 . 108.4 no
Si102 . C108 H1083 . 110.5 no
H1081 . C108 H1083 . 108.7 no
H1082 . C108 H1083 . 108.1 no
Si102 . C109 H1091 . 109.8 no
Si102 . C109 H1092 . 111.4 no
H1091 . C109 H1092 . 108.8 no
Si102 . C109 H1093 . 110.1 no
H1091 . C109 H1093 . 108.0 no
H1092 . C109 H1093 . 108.7 no
Si102 . C110 H1101 . 110.0 no
Si102 . C110 H1102 . 111.4 no
H1101 . C110 H1102 . 107.7 no
Si102 . C110 H1103 . 110.7 no
H1101 . C110 H1103 . 107.8 no
H1102 . C110 H1103 . 109.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 Ti1 2_566 3.350(3) yes
Ti1 Se1 2_566 2.4601(14) yes
Ti1 Se1 . 2.4287(14) yes
Ti1 N1 . 1.902(7) yes
Ti1 N2 . 1.924(6) yes
Ti1 O1 . 2.359(5) yes
Ti101 Ti101 2_675 3.354(2) yes
Ti101 Se101 2_675 2.4536(14) yes
Ti101 Se101 . 2.4332(15) yes
Ti101 N101 . 1.927(6) yes
Ti101 N102 . 1.922(6) yes
Ti101 O101 . 2.351(5) yes
N1 Si1 . 1.748(7) yes
N1 C2 . 1.499(9) yes
N2 Si2 . 1.745(6) yes
N2 C4 . 1.477(9) yes
N101 Si101 . 1.740(7) yes
N101 C102 . 1.505(9) yes
N102 Si102 . 1.749(7) yes
N102 C104 . 1.473(9) yes
O1 C1 . 1.452(11) yes
O1 C3 . 1.437(10) yes
O101 C101 . 1.436(10) yes
O101 C103 . 1.445(10) yes
Si1 C5 . 1.885(10) yes
Si1 C6 . 1.845(10) yes
Si1 C7 . 1.871(9) yes
Si2 C8 . 1.865(9) yes
Si2 C9 . 1.864(9) yes
Si2 C10 . 1.876(9) yes
Si101 C105 . 1.868(9) yes
Si101 C106 . 1.878(8) yes
Si101 C107 . 1.869(9) yes
Si102 C108 . 1.873(9) yes
Si102 C109 . 1.874(9) yes
Si102 C110 . 1.880(9) yes
C1 C2 . 1.516(11) yes
C1 H11 . 0.957 no
C1 H12 . 0.962 no
C2 H21 . 0.963 no
C2 H22 . 0.959 no
C3 C4 . 1.508(12) yes
C3 H31 . 0.962 no
C3 H32 . 0.956 no
C4 H41 . 0.960 no
C4 H42 . 0.960 no
C5 H51 . 0.950 no
C5 H52 . 0.950 no
C5 H53 . 0.950 no
C6 H61 . 0.950 no
C6 H62 . 0.969 no
C6 H63 . 0.950 no
C7 H71 . 0.950 no
C7 H72 . 0.950 no
C7 H73 . 0.950 no
C8 H81 . 0.965 no
C8 H82 . 0.954 no
C8 H83 . 0.952 no
C9 H91 . 0.963 no
C9 H92 . 0.947 no
C9 H93 . 0.961 no
C10 H101 . 0.954 no
C10 H102 . 0.951 no
C10 H103 . 0.963 no
C101 C102 . 1.519(11) yes
C101 H1011 . 0.959 no
C101 H1012 . 0.956 no
C102 H1021 . 0.958 no
C102 H1022 . 0.961 no
C103 C104 . 1.511(11) yes
C103 H1031 . 0.956 no
C103 H1032 . 0.955 no
C104 H1041 . 0.955 no
C104 H1042 . 0.961 no
C105 H1051 . 0.962 no
C105 H1052 . 0.951 no
C105 H1053 . 0.954 no
C106 H1061 . 0.950 no
C106 H1062 . 0.950 no
C106 H1063 . 0.950 no
C107 H1071 . 0.967 no
C107 H1072 . 0.956 no
C107 H1073 . 0.943 no
C108 H1081 . 0.953 no
C108 H1082 . 0.960 no
C108 H1083 . 0.956 no
C109 H1091 . 0.958 no
C109 H1092 . 0.950 no
C109 H1093 . 0.959 no
C110 H1101 . 0.969 no
C110 H1102 . 0.953 no
C110 H1103 . 0.952 no
loop_
_oxford_twin_element_scale_factors
0.870(3)
0.130(3)
