#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010307.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_7010307
loop_
_publ_author_name
'Moser, Daniel F.'
'Carrow, Christopher J.'
'Stahl, Lothar'
'Staples, Richard J.'
_publ_section_title
;
 Titanium complexes of bis(1°-amido)cyclodiphosph(III)azanes and
 bis(1°-amido)cyclodiphosph(V)azanes: facial versus lateral
 coordination †
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1246
_journal_paper_doi               10.1039/b007877h
_journal_year                    2001
_chemical_formula_sum            'C23 H45 Cl3 N4 P2 Se2 Ti'
_chemical_formula_weight         752.75
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.208(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.108(1)
_cell_length_b                   13.416(2)
_cell_length_c                   14.113(2)
_cell_measurement_temperature    213(2)
_cell_volume                     1719.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11152
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle plate'
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+0.2802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3071
_reflns_number_total             3895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007877h.txt
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7010307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_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 0.68732(8) 0.2500 0.42338(5) 0.03460(18) Uani 1 2 d S . .
Se1 Se 0.95262(4) 0.2500 0.48462(3) 0.03254(12) Uani 1 2 d S . .
Se2 Se 1.17787(4) 0.2500 0.82770(3) 0.04817(15) Uani 1 2 d S . .
Cl1 Cl 0.79956(14) 0.2500 0.28266(8) 0.0586(3) Uani 1 2 d S . .
Cl2 Cl 0.57015(10) 0.10742(7) 0.39467(7) 0.0638(3) Uani 1 1 d . . .
P1 P 0.84103(9) 0.2500 0.61424(6) 0.0251(2) Uani 1 2 d S . .
P2 P 0.95773(10) 0.2500 0.78069(6) 0.0274(2) Uani 1 2 d S . .
N1 N 0.6741(3) 0.2500 0.5672(2) 0.0296(7) Uani 1 2 d S . .
N2 N 0.8944(2) 0.16549(15) 0.69643(14) 0.0261(4) Uani 1 1 d . . .
N3 N 0.8452(4) 0.2500 0.8646(2) 0.0371(8) Uani 1 2 d S . .
H3D H 0.7538 0.2500 0.8420 0.045 Uiso 1 2 calc SR . .
C1 C 0.5334(4) 0.2500 0.6219(3) 0.0388(9) Uani 1 2 d S . .
C2 C 0.3967(5) 0.2500 0.5550(4) 0.106(3) Uani 1 2 d S . .
H2A H 0.3116 0.2500 0.5913 0.159 Uiso 1 2 d SR . .
H2B H 0.3955 0.3084 0.5156 0.159 Uiso 1 1 d R . .
C3 C 0.5296(4) 0.1593(3) 0.6849(3) 0.0648(11) Uani 1 1 d . . .
H3A H 0.4408 0.1606 0.7189 0.097 Uiso 1 1 calc R . .
H3B H 0.6151 0.1596 0.7302 0.097 Uiso 1 1 calc R . .
H3C H 0.5305 0.0996 0.6463 0.097 Uiso 1 1 calc R . .
C4 C 0.9319(3) 0.0571(2) 0.68711(19) 0.0353(6) Uani 1 1 d . . .
C5 C 0.8250(4) 0.0088(2) 0.6131(2) 0.0487(8) Uani 1 1 d . . .
H5A H 0.7254 0.0155 0.6323 0.073 Uiso 1 1 calc R . .
H5B H 0.8489 -0.0613 0.6075 0.073 Uiso 1 1 calc R . .
H5C H 0.8324 0.0413 0.5523 0.073 Uiso 1 1 calc R . .
C6 C 1.0884(3) 0.0458(3) 0.6565(2) 0.0510(8) Uani 1 1 d . . .
H6A H 1.0952 0.0767 0.5949 0.077 Uiso 1 1 calc R . .
H6B H 1.1125 -0.0244 0.6525 0.077 Uiso 1 1 calc R . .
H6C H 1.1569 0.0778 0.7028 0.077 Uiso 1 1 calc R . .
C7 C 0.9186(4) 0.0079(2) 0.7834(2) 0.0574(9) Uani 1 1 d . . .
H7A H 0.8187 0.0154 0.8019 0.086 Uiso 1 1 calc R . .
H7B H 0.9864 0.0395 0.8305 0.086 Uiso 1 1 calc R . .
H7C H 0.9423 -0.0623 0.7792 0.086 Uiso 1 1 calc R . .
C8 C 0.8584(5) 0.2500 0.9712(3) 0.0437(10) Uani 1 2 d S . .
C9 C 0.6985(5) 0.2500 0.9984(3) 0.0602(14) Uani 1 2 d S . .
H9A H 0.6498 0.3091 0.9741 0.090 Uiso 1 1 d R . .
H9B H 0.6969 0.2500 1.0663 0.090 Uiso 1 2 d SR . .
C10 C 0.9327(5) 0.1565(3) 1.0087(3) 0.0755(12) Uani 1 1 d . . .
H10A H 1.0340 0.1559 0.9919 0.113 Uiso 1 1 calc R . .
H10B H 0.8814 0.0989 0.9811 0.113 Uiso 1 1 calc R . .
H10C H 0.9305 0.1545 1.0773 0.113 Uiso 1 1 calc R . .
C1S C 0.6206(14) 0.9120(13) 0.9603(13) 0.120(5) Uani 0.50 1 d P . .
H1SA H 0.7008 0.8655 0.9614 0.144 Uiso 0.50 1 d PR . .
C2S C 0.5581(14) 0.9104(10) 0.8872(12) 0.105(3) Uiso 0.50 1 d P . .
H2SA H 0.5745 0.8735 0.8307 0.126 Uiso 1 1 d R . .
C3S C 0.4127(14) 0.9924(12) 0.8849(11) 0.103(4) Uani 0.50 1 d P . .
H3SA H 0.3450 1.0047 0.8308 0.124 Uiso 0.50 1 d PR . .
C4S C 0.3971(7) 1.0389(6) 0.9639(8) 0.111(2) Uani 1 1 d . . .
H4SA H 0.3173 1.0853 0.9663 0.133 Uiso 1 1 d R . .
C5S C 0.4894(16) 1.0260(10) 1.0475(7) 0.095(3) Uani 0.50 1 d P . .
C2SA C 0.5033(18) 1.0610(12) 1.1342(9) 0.105(3) Uiso 0.50 1 d P . .
H2SB H 0.5756 1.0431 1.1842 0.158 Uiso 0.50 1 d PR . .
H2SC H 0.5121 1.1306 1.1200 0.158 Uiso 0.50 1 d PR . .
H2SD H 0.4066 1.0478 1.1541 0.158 Uiso 0.50 1 d PR . .
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'
Ti Ti 0.2776 0.4457 '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'
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 96.85(5) . . ?
N1 Ti1 Cl2 96.85(5) . 4_565 ?
Cl2 Ti1 Cl2 119.59(6) . 4_565 ?
N1 Ti1 Cl1 157.04(9) . . ?
Cl2 Ti1 Cl1 94.64(4) . . ?
Cl2 Ti1 Cl1 94.64(4) 4_565 . ?
N1 Ti1 Se1 77.45(8) . . ?
Cl2 Ti1 Se1 120.20(3) . . ?
Cl2 Ti1 Se1 120.20(3) 4_565 . ?
Cl1 Ti1 Se1 79.59(4) . . ?
N1 Ti1 P1 31.68(8) . . ?
Cl2 Ti1 P1 110.98(3) . . ?
Cl2 Ti1 P1 110.98(3) 4_565 . ?
Cl1 Ti1 P1 125.36(5) . . ?
Se1 Ti1 P1 45.77(2) . . ?
P1 Se1 Ti1 77.88(3) . . ?
N1 P1 N2 120.23(10) . 4_565 ?
N1 P1 N2 120.23(10) . . ?
N2 P1 N2 85.60(15) 4_565 . ?
N1 P1 Se1 98.00(11) . . ?
N2 P1 Se1 117.28(7) 4_565 . ?
N2 P1 Se1 117.28(7) . . ?
N1 P1 P2 135.05(11) . . ?
N2 P1 P2 42.83(7) 4_565 . ?
N2 P1 P2 42.83(7) . . ?
Se1 P1 P2 126.95(4) . . ?
N1 P1 Ti1 41.65(11) . . ?
N2 P1 Ti1 136.96(7) 4_565 . ?
N2 P1 Ti1 136.96(8) . . ?
Se1 P1 Ti1 56.35(3) . . ?
P2 P1 Ti1 176.70(4) . . ?
N3 P2 N2 107.96(11) . . ?
N3 P2 N2 107.96(11) . 4_565 ?
N2 P2 N2 82.93(14) . 4_565 ?
N3 P2 Se2 114.56(13) . . ?
N2 P2 Se2 119.54(7) . . ?
N2 P2 Se2 119.54(7) 4_565 . ?
N3 P2 P1 115.94(13) . . ?
N2 P2 P1 41.49(7) . . ?
N2 P2 P1 41.49(7) 4_565 . ?
Se2 P2 P1 129.50(4) . . ?
C1 N1 P1 125.9(3) . . ?
C1 N1 Ti1 127.5(2) . . ?
P1 N1 Ti1 106.67(15) . . ?
C4 N2 P1 130.81(17) . . ?
C4 N2 P2 129.40(17) . . ?
P1 N2 P2 95.68(11) . . ?
C8 N3 P2 136.4(3) . . ?
C3 C1 C3 107.4(4) 4_565 . ?
C3 C1 C2 108.4(2) 4_565 . ?
C3 C1 C2 108.4(3) . . ?
C3 C1 N1 110.5(2) 4_565 . ?
C3 C1 N1 110.5(2) . . ?
C2 C1 N1 111.4(4) . . ?
N2 C4 C5 109.5(2) . . ?
N2 C4 C7 107.9(2) . . ?
C5 C4 C7 109.9(3) . . ?
N2 C4 C6 110.1(2) . . ?
C5 C4 C6 109.1(2) . . ?
C7 C4 C6 110.2(3) . . ?
N3 C8 C10 110.7(2) . 4_565 ?
N3 C8 C10 110.7(2) . . ?
C10 C8 C10 113.2(5) 4_565 . ?
N3 C8 C9 104.1(4) . . ?
C10 C8 C9 108.9(2) 4_565 . ?
C10 C8 C9 108.9(2) . . ?
C4S C1S C5S 66.2(12) 3_677 3_677 ?
C4S C1S C2S 133.0(19) 3_677 . ?
C5S C1S C2S 66.8(11) 3_677 . ?
C4S C1S C2SA 115.2(15) 3_677 3_677 ?
C5S C1S C2SA 48.9(8) 3_677 3_677 ?
C2S C1S C2SA 17.9(10) . 3_677 ?
C2SA C2S C5S 71.1(19) 3_677 3_677 ?
C2SA C2S C1S 133(3) 3_677 . ?
C5S C2S C1S 62.2(13) 3_677 . ?
C2SA C2S C3S 23.8(16) 3_677 . ?
C5S C2S C3S 47.5(9) 3_677 . ?
C1S C2S C3S 109.7(16) . . ?
C5S C3S C4S 64.2(10) 3_677 . ?
C5S C3S C2SA 66.3(12) 3_677 3_677 ?
C4S C3S C2SA 130.5(14) . 3_677 ?
C5S C3S C2S 50.9(10) 3_677 . ?
C4S C3S C2S 115.1(10) . . ?
C2SA C3S C2S 15.5(11) 3_677 . ?
C1S C4S C5S 124.7(10) 3_677 3_677 ?
C1S C4S C3S 177.5(11) 3_677 . ?
C5S C4S C3S 57.4(8) 3_677 . ?
C1S C4S C5S 57.7(10) 3_677 . ?
C5S C4S C5S 67.1(10) 3_677 . ?
C3S C4S C5S 124.5(13) . . ?
C3S C5S C1S 132.5(17) 3_677 3_677 ?
C3S C5S C4S 58.4(12) 3_677 3_677 ?
C1S C5S C4S 168.5(12) 3_677 3_677 ?
C3S C5S C2SA 50.0(9) 3_677 . ?
C1S C5S C2SA 82.6(15) 3_677 . ?
C4S C5S C2SA 108.4(13) 3_677 . ?
C3S C5S C2S 81.5(12) 3_677 3_677 ?
C1S C5S C2S 51.0(11) 3_677 3_677 ?
C4S C5S C2S 139.8(13) 3_677 3_677 ?
C2SA C5S C2S 31.6(9) . 3_677 ?
C3S C5S C4S 171.0(18) 3_677 . ?
C1S C5S C4S 56.1(10) 3_677 . ?
C4S C5S C4S 112.9(10) 3_677 . ?
C2SA C5S C4S 138.7(18) . . ?
C2S C5S C4S 107.1(15) 3_677 . ?
C3S C5S C5S 116(2) 3_677 3_677 ?
C1S C5S C5S 111.3(15) 3_677 3_677 ?
C4S C5S C5S 57.6(11) 3_677 3_677 ?
C2SA C5S C5S 166(2) . 3_677 ?
C2S C5S C5S 161.9(19) 3_677 3_677 ?
C4S C5S C5S 55.3(7) . 3_677 ?
C2S C2SA C5S 77(2) 3_677 . ?
C2S C2SA C1S 28.9(18) 3_677 3_677 ?
C5S C2SA C1S 48.5(12) . 3_677 ?
C2S C2SA C3S 141(3) 3_677 3_677 ?
C5S C2SA C3S 63.7(12) . 3_677 ?
C1S C2SA C3S 112.1(14) 3_677 3_677 ?
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 2.042(3) . ?
Ti1 Cl2 2.2133(9) . ?
Ti1 Cl2 2.2133(9) 4_565 ?
Ti1 Cl1 2.2994(13) . ?
Ti1 Se1 2.5058(8) . ?
Ti1 P1 2.9431(12) . ?
Se1 P1 2.1568(9) . ?
Se2 P2 2.0652(10) . ?
P1 N1 1.613(3) . ?
P1 N2 1.669(2) 4_565 ?
P1 N2 1.669(2) . ?
P1 P2 2.5063(13) . ?
P2 N3 1.622(3) . ?
P2 N2 1.712(2) . ?
P2 N2 1.712(2) 4_565 ?
N1 C1 1.544(4) . ?
N2 C4 1.502(3) . ?
N3 C8 1.500(5) . ?
C1 C3 1.509(4) 4_565 ?
C1 C3 1.509(4) . ?
C1 C2 1.506(7) . ?
C4 C5 1.520(4) . ?
C4 C7 1.524(4) . ?
C4 C6 1.527(4) . ?
C8 C10 1.503(4) 4_565 ?
C8 C10 1.503(4) . ?
C8 C9 1.533(6) . ?
C1S C4S 1.276(17) 3_677 ?
C1S C5S 1.30(2) 3_677 ?
C1S C2S 1.140(18) . ?
C1S C2SA 1.72(2) 3_677 ?
C2S C2SA 0.726(19) 3_677 ?
C2S C5S 1.350(19) 3_677 ?
C2S C3S 1.72(2) . ?
C3S C5S 1.282(17) 3_677 ?
C3S C4S 1.295(16) . ?
C3S C2SA 1.096(16) 3_677 ?
C4S C1S 1.276(17) 3_677 ?
C4S C5S 1.370(16) 3_677 ?
C4S C5S 1.407(14) . ?
C5S C3S 1.282(17) 3_677 ?
C5S C1S 1.30(2) 3_677 ?
C5S C4S 1.370(16) 3_677 ?
C5S C2SA 1.309(16) . ?
C5S C2S 1.350(19) 3_677 ?
C5S C5S 1.54(3) 3_677 ?
C2SA C2S 0.726(19) 3_677 ?
C2SA C1S 1.72(2) 3_677 ?
C2SA C3S 1.096(16) 3_677 ?
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 0.0 . . . . ?
Cl2 Ti1 Se1 P1 -90.67(4) . . . . ?
Cl2 Ti1 Se1 P1 90.67(4) 4_565 . . . ?
Cl1 Ti1 Se1 P1 180.0 . . . . ?
Ti1 Se1 P1 N1 0.0 . . . . ?
Ti1 Se1 P1 N2 -130.14(9) . . . 4_565 ?
Ti1 Se1 P1 N2 130.14(9) . . . . ?
Ti1 Se1 P1 P2 180.0 . . . . ?
Cl2 Ti1 P1 N1 -67.77(4) . . . . ?
Cl2 Ti1 P1 N1 67.77(4) 4_565 . . . ?
Cl1 Ti1 P1 N1 180.0 . . . . ?
Se1 Ti1 P1 N1 180.0 . . . . ?
N1 Ti1 P1 N2 -84.61(11) . . . 4_565 ?
Cl2 Ti1 P1 N2 -152.37(11) . . . 4_565 ?
Cl2 Ti1 P1 N2 -16.84(12) 4_565 . . 4_565 ?
Cl1 Ti1 P1 N2 95.39(11) . . . 4_565 ?
Se1 Ti1 P1 N2 95.39(11) . . . 4_565 ?
N1 Ti1 P1 N2 84.61(11) . . . . ?
Cl2 Ti1 P1 N2 16.84(12) . . . . ?
Cl2 Ti1 P1 N2 152.37(11) 4_565 . . . ?
Cl1 Ti1 P1 N2 -95.39(11) . . . . ?
Se1 Ti1 P1 N2 -95.39(11) . . . . ?
N1 Ti1 P1 Se1 180.0 . . . . ?
Cl2 Ti1 P1 Se1 112.23(4) . . . . ?
Cl2 Ti1 P1 Se1 -112.23(4) 4_565 . . . ?
Cl1 Ti1 P1 Se1 0.0 . . . . ?
N1 Ti1 P1 P2 0.000(2) . . . . ?
Cl2 Ti1 P1 P2 -67.77(4) . . . . ?
Cl2 Ti1 P1 P2 67.77(4) 4_565 . . . ?
Cl1 Ti1 P1 P2 180.000(2) . . . . ?
Se1 Ti1 P1 P2 180.000(2) . . . . ?
N1 P1 P2 N3 0.0 . . . . ?
N2 P1 P2 N3 88.15(10) 4_565 . . . ?
N2 P1 P2 N3 -88.15(10) . . . . ?
Se1 P1 P2 N3 180.0 . . . . ?
Ti1 P1 P2 N3 0.000(2) . . . . ?
N1 P1 P2 N2 88.15(10) . . . . ?
N2 P1 P2 N2 176.3(2) 4_565 . . . ?
Se1 P1 P2 N2 -91.85(10) . . . . ?
Ti1 P1 P2 N2 88.15(10) . . . . ?
N1 P1 P2 N2 -88.15(10) . . . 4_565 ?
N2 P1 P2 N2 -176.3(2) . . . 4_565 ?
Se1 P1 P2 N2 91.85(10) . . . 4_565 ?
Ti1 P1 P2 N2 -88.15(10) . . . 4_565 ?
N1 P1 P2 Se2 180.0 . . . . ?
N2 P1 P2 Se2 -91.85(10) 4_565 . . . ?
N2 P1 P2 Se2 91.85(10) . . . . ?
Se1 P1 P2 Se2 0.0 . . . . ?
Ti1 P1 P2 Se2 180.000(2) . . . . ?
N2 P1 N1 C1 -51.85(10) 4_565 . . . ?
N2 P1 N1 C1 51.85(10) . . . . ?
Se1 P1 N1 C1 180.0 . . . . ?
P2 P1 N1 C1 0.0 . . . . ?
Ti1 P1 N1 C1 180.000(1) . . . . ?
N2 P1 N1 Ti1 128.15(10) 4_565 . . . ?
N2 P1 N1 Ti1 -128.15(10) . . . . ?
Se1 P1 N1 Ti1 0.0 . . . . ?
P2 P1 N1 Ti1 180.0 . . . . ?
Cl2 Ti1 N1 C1 -60.51(3) . . . . ?
Cl2 Ti1 N1 C1 60.51(3) 4_565 . . . ?
Cl1 Ti1 N1 C1 180.000(1) . . . . ?
Se1 Ti1 N1 C1 180.0 . . . . ?
P1 Ti1 N1 C1 180.000(1) . . . . ?
Cl2 Ti1 N1 P1 119.49(3) . . . . ?
Cl2 Ti1 N1 P1 -119.49(3) 4_565 . . . ?
Cl1 Ti1 N1 P1 0.0 . . . . ?
Se1 Ti1 N1 P1 0.0 . . . . ?
N1 P1 N2 C4 76.6(2) . . . . ?
N2 P1 N2 C4 -160.73(17) 4_565 . . . ?
Se1 P1 N2 C4 -42.2(2) . . . . ?
P2 P1 N2 C4 -158.2(3) . . . . ?
Ti1 P1 N2 C4 26.6(3) . . . . ?
N1 P1 N2 P2 -125.18(12) . . . . ?
N2 P1 N2 P2 -2.52(14) 4_565 . . . ?
Se1 P1 N2 P2 116.01(8) . . . . ?
Ti1 P1 N2 P2 -175.17(6) . . . . ?
N3 P2 N2 C4 -92.2(2) . . . . ?
N2 P2 N2 C4 161.15(16) 4_565 . . . ?
Se2 P2 N2 C4 41.1(2) . . . . ?
P1 P2 N2 C4 158.7(3) . . . . ?
N3 P2 N2 P1 109.12(12) . . . . ?
N2 P2 N2 P1 2.47(13) 4_565 . . . ?
Se2 P2 N2 P1 -117.57(8) . . . . ?
N2 P2 N3 C8 135.89(8) . . . . ?
N2 P2 N3 C8 -135.89(8) 4_565 . . . ?
Se2 P2 N3 C8 0.000(2) . . . . ?
P1 P2 N3 C8 180.000(2) . . . . ?
P1 N1 C1 C3 59.4(3) . . . 4_565 ?
Ti1 N1 C1 C3 -120.6(3) . . . 4_565 ?
P1 N1 C1 C3 -59.4(3) . . . . ?
Ti1 N1 C1 C3 120.6(3) . . . . ?
P1 N1 C1 C2 180.000(1) . . . . ?
Ti1 N1 C1 C2 0.000(1) . . . . ?
P1 N2 C4 C5 -40.1(3) . . . . ?
P2 N2 C4 C5 168.48(19) . . . . ?
P1 N2 C4 C7 -159.6(2) . . . . ?
P2 N2 C4 C7 48.9(3) . . . . ?
P1 N2 C4 C6 80.0(3) . . . . ?
P2 N2 C4 C6 -71.5(3) . . . . ?
P2 N3 C8 C10 63.2(3) . . . 4_565 ?
P2 N3 C8 C10 -63.2(3) . . . . ?
P2 N3 C8 C9 180.000(2) . . . . ?
C4S C1S C2S C2SA 5(4) 3_677 . . 3_677 ?
C5S C1S C2S C2SA 3(3) 3_677 . . 3_677 ?
C4S C1S C2S C5S 1.3(14) 3_677 . . 3_677 ?
C2SA C1S C2S C5S -3(3) 3_677 . . 3_677 ?
C4S C1S C2S C3S 0(2) 3_677 . . . ?
C5S C1S C2S C3S -1.4(9) 3_677 . . . ?
C2SA C1S C2S C3S -5(2) 3_677 . . . ?
C2SA C2S C3S C5S -170(4) 3_677 . . 3_677 ?
C1S C2S C3S C5S 1.7(11) . . . 3_677 ?
C2SA C2S C3S C4S -173(4) 3_677 . . . ?
C5S C2S C3S C4S -3.1(8) 3_677 . . . ?
C1S C2S C3S C4S -1.4(14) . . . . ?
C5S C2S C3S C2SA 170(4) 3_677 . . 3_677 ?
C1S C2S C3S C2SA 171(4) . . . 3_677 ?
C5S C3S C4S C1S 146(21) 3_677 . . 3_677 ?
C2SA C3S C4S C1S 147(20) 3_677 . . 3_677 ?
C2S C3S C4S C1S 149(20) . . . 3_677 ?
C2SA C3S C4S C5S 0.1(14) 3_677 . . 3_677 ?
C2S C3S C4S C5S 2.6(7) . . . 3_677 ?
C5S C3S C4S C5S -2.6(11) 3_677 . . . ?
C2SA C3S C4S C5S -2(2) 3_677 . . . ?
C2S C3S C4S C5S 0.1(12) . . . . ?
C1S C4S C5S C3S -164(6) 3_677 . . 3_677 ?
C5S C4S C5S C3S 13(6) 3_677 . . 3_677 ?
C3S C4S C5S C3S 15(7) . . . 3_677 ?
C5S C4S C5S C1S 176.1(11) 3_677 . . 3_677 ?
C3S C4S C5S C1S 178.5(11) . . . 3_677 ?
C1S C4S C5S C4S -176.1(11) 3_677 . . 3_677 ?
C5S C4S C5S C4S 0.000(1) 3_677 . . 3_677 ?
C3S C4S C5S C4S 2.3(10) . . . 3_677 ?
C1S C4S C5S C2SA 0.5(14) 3_677 . . . ?
C5S C4S C5S C2SA 176.6(17) 3_677 . . . ?
C3S C4S C5S C2SA 179.0(14) . . . . ?
C1S C4S C5S C2S -0.8(9) 3_677 . . 3_677 ?
C5S C4S C5S C2S 175.3(11) 3_677 . . 3_677 ?
C3S C4S C5S C2S 177.6(9) . . . 3_677 ?
C1S C4S C5S C5S -176.1(11) 3_677 . . 3_677 ?
C3S C4S C5S C5S 2.3(10) . . . 3_677 ?
C3S C5S C2SA C2S 174(2) 3_677 . . 3_677 ?
C1S C5S C2SA C2S -2.0(17) 3_677 . . 3_677 ?
C4S C5S C2SA C2S 174.3(16) 3_677 . . 3_677 ?
C4S C5S C2SA C2S -2(2) . . . 3_677 ?
C5S C5S C2SA C2S 166(4) 3_677 . . 3_677 ?
C3S C5S C2SA C1S 176.4(12) 3_677 . . 3_677 ?
C4S C5S C2SA C1S 176.3(11) 3_677 . . 3_677 ?
C2S C5S C2SA C1S 2.0(18) 3_677 . . 3_677 ?
C4S C5S C2SA C1S -0.4(12) . . . 3_677 ?
C5S C5S C2SA C1S 168(5) 3_677 . . 3_677 ?
C1S C5S C2SA C3S -176.4(12) 3_677 . . 3_677 ?
C4S C5S C2SA C3S -0.1(11) 3_677 . . 3_677 ?
C2S C5S C2SA C3S -174(2) 3_677 . . 3_677 ?
C4S C5S C2SA C3S -176.8(13) . . . 3_677 ?
C5S C5S C2SA C3S -8(5) 3_677 . . 3_677 ?
