#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:19:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180072 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/18/7051829.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_7051829
loop_
_publ_author_name
'Nogai, Stefan D.'
'Schuster, Oliver'
'Bruce, Jocelyn'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Titanoxycarbene complexes of Ti(iv) with O- and N-donor ligands
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              540
_journal_paper_doi               10.1039/b715075j
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C30 H30 N2 O14 Ti W2'
_chemical_formula_sum            'C30 H30 N2 O14 Ti W2'
_chemical_formula_weight         1058.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 100.7040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   23.5197(15)
_cell_length_b                   15.4154(10)
_cell_length_c                   14.9223(9)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.41
_cell_measurement_theta_min      26.36
_cell_volume                     5316.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31409
_diffrn_reflns_theta_full        26.86
_diffrn_reflns_theta_max         26.86
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    6.763
_exptl_absorpt_correction_T_max  0.5512
_exptl_absorpt_correction_T_min  0.3755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.152
_refine_diff_density_min         -4.027
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         11164
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+16.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                9184
_reflns_number_total             11164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715075j.txt
_cod_data_source_block           (OC)5W=C(Me)OTi(OiPr)3(C5H5N)2
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7051829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.293352(11) 0.255487(15) 0.654567(16) 0.03053(7) Uani 1 1 d . . .
Ti1 Ti 0.5000 0.20762(8) 0.7500 0.0229(3) Uani 1 2 d S . .
W2 W 0.370534(9) 0.263913(14) 0.271649(14) 0.02141(7) Uani 1 1 d . . .
Ti2 Ti 0.16976(4) 0.29278(6) 0.08543(7) 0.0243(2) Uani 1 1 d . A .
W3 W -0.033125(11) 0.21465(3) -0.04695(2) 0.06141(12) Uani 1 1 d . . .
O11 O 0.2589(2) 0.0562(3) 0.6609(3) 0.0435(11) Uani 1 1 d . . .
C11 C 0.2692(3) 0.1284(4) 0.6576(4) 0.0366(14) Uani 1 1 d . . .
O12 O 0.3471(2) 0.2448(3) 0.8638(3) 0.0436(11) Uani 1 1 d . . .
C12 C 0.3281(3) 0.2497(4) 0.7883(4) 0.0340(14) Uani 1 1 d . . .
O13 O 0.3471(2) 0.4414(3) 0.6375(3) 0.0449(11) Uani 1 1 d . . .
C13 C 0.3262(3) 0.3758(4) 0.6443(4) 0.0347(14) Uani 1 1 d . . .
O14 O 0.2393(2) 0.2633(3) 0.4460(3) 0.0485(12) Uani 1 1 d . . .
C14 C 0.2594(3) 0.2601(4) 0.5209(5) 0.0416(16) Uani 1 1 d . . .
O15 O 0.1791(2) 0.3294(4) 0.7061(4) 0.0613(14) Uani 1 1 d . . .
C15 C 0.2196(3) 0.3014(4) 0.6846(5) 0.0431(16) Uani 1 1 d . . .
O16 O 0.42281(17) 0.2325(2) 0.6821(3) 0.0266(8) Uani 1 1 d . . .
C16 C 0.3766(3) 0.2086(3) 0.6320(4) 0.0266(12) Uani 1 1 d . . .
C17 C 0.3853(3) 0.1459(4) 0.5586(4) 0.0368(14) Uani 1 1 d . . .
H17A H 0.3823 0.1769 0.5006 0.055 Uiso 1 1 calc R . .
H17B H 0.3556 0.1006 0.5526 0.055 Uiso 1 1 calc R . .
H17C H 0.4237 0.1193 0.5748 0.055 Uiso 1 1 calc R . .
O21 O 0.29843(19) 0.1128(3) 0.3417(3) 0.0396(10) Uani 1 1 d . . .
C21 C 0.3247(2) 0.1670(4) 0.3173(4) 0.0289(12) Uani 1 1 d . . .
O22 O 0.3721(2) 0.1551(4) 0.0921(3) 0.0594(15) Uani 1 1 d . . .
C22 C 0.3715(2) 0.1948(4) 0.1554(4) 0.0346(14) Uani 1 1 d . . .
O23 O 0.43696(18) 0.4148(3) 0.1899(3) 0.0369(10) Uani 1 1 d . . .
C23 C 0.4125(2) 0.3612(4) 0.2188(4) 0.0274(12) Uani 1 1 d . . .
O24 O 0.36805(19) 0.3719(3) 0.4494(3) 0.0380(10) Uani 1 1 d . . .
C24 C 0.3685(2) 0.3333(4) 0.3849(4) 0.0272(12) Uani 1 1 d . . .
O25 O 0.48777(18) 0.1791(3) 0.3622(3) 0.0401(10) Uani 1 1 d . . .
C25 C 0.4456(2) 0.2097(4) 0.3293(4) 0.0275(12) Uani 1 1 d . . .
O26 O 0.24898(16) 0.2756(2) 0.1595(3) 0.0245(8) Uani 1 1 d . . .
C26 C 0.2872(2) 0.3194(3) 0.2105(3) 0.0222(11) Uani 1 1 d . . .
C27 C 0.2692(2) 0.4097(4) 0.2307(4) 0.0303(13) Uani 1 1 d . . .
H27A H 0.2443 0.4339 0.1765 0.045 Uiso 1 1 calc R . .
H27B H 0.3037 0.4462 0.2476 0.045 Uiso 1 1 calc R . .
H27C H 0.2480 0.4081 0.2813 0.045 Uiso 1 1 calc R . .
O31 O -0.0961(3) 0.3850(6) -0.0019(6) 0.115(3) Uani 1 1 d . . .
C31 C -0.0738(4) 0.3241(7) -0.0190(6) 0.073(3) Uani 1 1 d . . .
O32 O -0.0669(3) 0.2548(9) -0.2555(5) 0.204(8) Uani 1 1 d . . .
C32 C -0.0549(4) 0.2414(11) -0.1815(7) 0.138(7) Uani 1 1 d . . .
O33 O 0.0411(3) 0.0536(6) -0.0881(7) 0.148(4) Uani 1 1 d . . .
C33 C 0.0130(3) 0.1111(7) -0.0731(8) 0.099(4) Uani 1 1 d . . .
O34 O -0.0015(4) 0.1691(6) 0.1600(6) 0.120(3) Uani 1 1 d . . .
C34 C -0.0125(3) 0.1861(7) 0.0857(7) 0.069(2) Uani 1 1 d . . .
O35 O -0.1465(3) 0.1058(6) -0.0461(6) 0.136(4) Uani 1 1 d . . .
C35 C -0.1057(3) 0.1467(8) -0.0496(8) 0.103(5) Uani 1 1 d . . .
O36 O 0.09370(17) 0.2609(3) 0.0127(3) 0.0348(10) Uani 1 1 d . . .
C36 C 0.0470(3) 0.2889(5) -0.0320(5) 0.0472(18) Uani 1 1 d . . .
C37 C 0.0522(4) 0.3795(7) -0.0664(8) 0.102(4) Uani 1 1 d . . .
H37A H 0.0931 0.3943 -0.0617 0.153 Uiso 1 1 calc R . .
H37B H 0.0342 0.4202 -0.0296 0.153 Uiso 1 1 calc R . .
H37C H 0.0326 0.3832 -0.1302 0.153 Uiso 1 1 calc R . .
N111 N 0.4785(2) 0.3168(3) 0.8421(3) 0.0247(10) Uani 1 1 d . . .
C112 C 0.4900(3) 0.3043(4) 0.9319(4) 0.0301(13) Uani 1 1 d . . .
H112 H 0.5114 0.2543 0.9549 0.036 Uiso 1 1 calc R . .
C113 C 0.4724(3) 0.3597(4) 0.9925(4) 0.0318(13) Uani 1 1 d . . .
H113 H 0.4815 0.3481 1.0561 0.038 Uiso 1 1 calc R . .
C114 C 0.4414(3) 0.4323(4) 0.9610(4) 0.0305(13) Uani 1 1 d . . .
H114 H 0.4283 0.4714 1.0021 0.037 Uiso 1 1 calc R . .
C115 C 0.4297(3) 0.4470(4) 0.8694(4) 0.0304(13) Uani 1 1 d . . .
H115 H 0.4087 0.4970 0.8452 0.036 Uiso 1 1 calc R . .
C116 C 0.4489(3) 0.3881(3) 0.8128(4) 0.0280(12) Uani 1 1 d . . .
H116 H 0.4406 0.3988 0.7491 0.034 Uiso 1 1 calc R . .
O121 O 0.47549(18) 0.1340(2) 0.8239(3) 0.0310(9) Uani 1 1 d . . .
C122 C 0.4561(3) 0.0514(4) 0.8477(4) 0.0364(14) Uani 1 1 d . . .
H122 H 0.4895 0.0101 0.8562 0.044 Uiso 1 1 calc R . .
C123 C 0.4345(3) 0.0584(5) 0.9356(5) 0.056(2) Uani 1 1 d . . .
H12D H 0.4662 0.0763 0.9843 0.085 Uiso 1 1 calc R . .
H12E H 0.4196 0.0019 0.9509 0.085 Uiso 1 1 calc R . .
H12F H 0.4034 0.1015 0.9293 0.085 Uiso 1 1 calc R . .
C124 C 0.4106(3) 0.0191(4) 0.7723(5) 0.0506(19) Uani 1 1 d . . .
H12A H 0.3768 0.0575 0.7653 0.076 Uiso 1 1 calc R . .
H12B H 0.3992 -0.0398 0.7865 0.076 Uiso 1 1 calc R . .
H12C H 0.4258 0.0183 0.7154 0.076 Uiso 1 1 calc R . .
N212 N 0.1540(2) 0.1757(3) 0.1681(4) 0.0333(11) Uani 1 1 d . . .
C213 C 0.1672(3) 0.1802(5) 0.2579(5) 0.0422(16) Uani 1 1 d . . .
H213 H 0.1892 0.2288 0.2839 0.051 Uiso 1 1 calc R . .
C214 C 0.1516(3) 0.1203(5) 0.3160(6) 0.057(2) Uani 1 1 d . . .
H214 H 0.1623 0.1274 0.3802 0.068 Uiso 1 1 calc R . .
C215 C 0.1206(3) 0.0508(5) 0.2802(7) 0.063(2) Uani 1 1 d . . .
H215 H 0.1080 0.0091 0.3192 0.075 Uiso 1 1 calc R . .
C216 C 0.1073(3) 0.0407(5) 0.1888(7) 0.064(2) Uani 1 1 d . . .
H216 H 0.0868 -0.0089 0.1625 0.076 Uiso 1 1 calc R . .
C217 C 0.1247(3) 0.1053(4) 0.1342(6) 0.0479(18) Uani 1 1 d . . .
H217 H 0.1152 0.0988 0.0698 0.057 Uiso 1 1 calc R . .
N221 N 0.19832(19) 0.1897(3) -0.0035(3) 0.0275(10) Uani 1 1 d . . .
C222 C 0.2356(2) 0.1267(4) 0.0262(4) 0.0316(13) Uani 1 1 d . . .
H222 H 0.2493 0.1218 0.0900 0.038 Uiso 1 1 calc R . .
C223 C 0.2553(3) 0.0680(4) -0.0305(4) 0.0345(14) Uani 1 1 d . . .
H223 H 0.2818 0.0238 -0.0061 0.041 Uiso 1 1 calc R . .
C224 C 0.2362(3) 0.0744(4) -0.1219(4) 0.0366(14) Uani 1 1 d . . .
H224 H 0.2489 0.0347 -0.1628 0.044 Uiso 1 1 calc R . .
C225 C 0.1982(3) 0.1396(4) -0.1535(4) 0.0341(14) Uani 1 1 d . . .
H225 H 0.1845 0.1460 -0.2171 0.041 Uiso 1 1 calc R . .
C226 C 0.1800(2) 0.1953(4) -0.0938(4) 0.0302(13) Uani 1 1 d . . .
H226 H 0.1534 0.2398 -0.1171 0.036 Uiso 1 1 calc R . .
O231 O 0.19299(16) 0.3708(2) 0.0146(3) 0.0276(8) Uani 1 1 d . . .
C232 C 0.2244(3) 0.4134(4) -0.0445(5) 0.0428(16) Uani 1 1 d D . .
H232 H 0.2085 0.3957 -0.1087 0.051 Uiso 1 1 calc R . .
C233 C 0.2859(3) 0.3896(5) -0.0226(6) 0.060(2) Uani 1 1 d D . .
H23A H 0.3024 0.4091 0.0393 0.091 Uiso 1 1 calc R . .
H23B H 0.3066 0.4175 -0.0661 0.091 Uiso 1 1 calc R . .
H23C H 0.2898 0.3265 -0.0264 0.091 Uiso 1 1 calc R . .
C234 C 0.2154(3) 0.5110(4) -0.0350(6) 0.058(2) Uani 1 1 d D . .
H23D H 0.1742 0.5248 -0.0539 0.086 Uiso 1 1 calc R . .
H23E H 0.2378 0.5425 -0.0737 0.086 Uiso 1 1 calc R . .
H23F H 0.2284 0.5282 0.0288 0.086 Uiso 1 1 calc R . .
O241 O 0.13895(17) 0.3566(3) 0.1608(3) 0.0311(9) Uani 1 1 d D . .
C24A C 0.0929(6) 0.3918(9) 0.1978(10) 0.047(5) Uani 0.513(17) 1 d PD A 1
H24H H 0.0542 0.3834 0.1578 0.057 Uiso 0.513(17) 1 calc PR A 1
C24B C 0.0940(13) 0.3665(16) 0.2932(10) 0.076(7) Uani 0.513(17) 1 d PD A 1
H24D H 0.0724 0.3123 0.2948 0.114 Uiso 0.513(17) 1 calc PR A 1
H24C H 0.0762 0.4123 0.3242 0.114 Uiso 0.513(17) 1 calc PR A 1
H24B H 0.1341 0.3580 0.3241 0.114 Uiso 0.513(17) 1 calc PR A 1
C24C C 0.1089(9) 0.4891(9) 0.2168(16) 0.077(7) Uani 0.513(17) 1 d PDU A 1
H24E H 0.1445 0.4931 0.2627 0.115 Uiso 0.513(17) 1 calc PR A 1
H24G H 0.0774 0.5184 0.2395 0.115 Uiso 0.513(17) 1 calc PR A 1
H24F H 0.1149 0.5169 0.1603 0.115 Uiso 0.513(17) 1 calc PR A 1
C24D C 0.1145(7) 0.4060(14) 0.2244(12) 0.093(12) Uani 0.487(17) 1 d PD A 2
H24A H 0.1414 0.4325 0.2771 0.111 Uiso 0.487(17) 1 calc PR A 2
C24E C 0.0681(13) 0.3469(16) 0.245(2) 0.133(16) Uani 0.487(17) 1 d PD A 2
H24I H 0.0350 0.3484 0.1937 0.200 Uiso 0.487(17) 1 calc PR A 2
H24K H 0.0556 0.3659 0.3005 0.200 Uiso 0.487(17) 1 calc PR A 2
H24J H 0.0831 0.2875 0.2526 0.200 Uiso 0.487(17) 1 calc PR A 2
C24F C 0.0720(13) 0.4684(18) 0.159(2) 0.138(12) Uani 0.487(17) 1 d PDU A 2
H24N H 0.0937 0.4998 0.1193 0.206 Uiso 0.487(17) 1 calc PR A 2
H24M H 0.0548 0.5101 0.1960 0.206 Uiso 0.487(17) 1 calc PR A 2
H24L H 0.0414 0.4341 0.1221 0.206 Uiso 0.487(17) 1 calc PR A 2
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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C15 W1 C14 90.5(3) . . ?
C15 W1 C12 90.1(3) . . ?
C14 W1 C12 179.3(3) . . ?
C15 W1 C13 93.0(3) . . ?
C14 W1 C13 88.8(2) . . ?
C12 W1 C13 91.5(2) . . ?
C15 W1 C11 94.5(3) . . ?
C14 W1 C11 89.7(3) . . ?
C12 W1 C11 89.9(2) . . ?
C13 W1 C11 172.4(3) . . ?
C15 W1 C16 175.7(2) . . ?
C14 W1 C16 93.5(2) . . ?
C12 W1 C16 85.9(2) . . ?
C13 W1 C16 85.7(2) . . ?
C11 W1 C16 86.9(2) . . ?
O121 Ti1 O121 99.3(3) . 2_656 ?
O121 Ti1 O16 100.61(17) . 2_656 ?
O121 Ti1 O16 94.10(17) 2_656 2_656 ?
O121 Ti1 O16 94.10(17) . . ?
O121 Ti1 O16 100.61(17) 2_656 . ?
O16 Ti1 O16 157.2(2) 2_656 . ?
O121 Ti1 N111 87.89(17) . . ?
O121 Ti1 N111 171.64(18) 2_656 . ?
O16 Ti1 N111 80.25(16) 2_656 . ?
O16 Ti1 N111 83.05(16) . . ?
O121 Ti1 N111 171.64(18) . 2_656 ?
O121 Ti1 N111 87.89(17) 2_656 2_656 ?
O16 Ti1 N111 83.05(16) 2_656 2_656 ?
O16 Ti1 N111 80.25(16) . 2_656 ?
N111 Ti1 N111 85.3(2) . 2_656 ?
C25 W2 C24 91.0(2) . . ?
C25 W2 C21 91.7(2) . . ?
C24 W2 C21 90.7(2) . . ?
C25 W2 C23 91.2(2) . . ?
C24 W2 C23 91.3(2) . . ?
C21 W2 C23 176.4(2) . . ?
C25 W2 C22 90.0(2) . . ?
C24 W2 C22 179.0(3) . . ?
C21 W2 C22 89.5(2) . . ?
C23 W2 C22 88.4(2) . . ?
C25 W2 C26 178.1(2) . . ?
C24 W2 C26 89.0(2) . . ?
C21 W2 C26 86.4(2) . . ?
C23 W2 C26 90.7(2) . . ?
C22 W2 C26 90.0(2) . . ?
O241 Ti2 O231 102.38(18) . . ?
O241 Ti2 O36 92.99(18) . . ?
O231 Ti2 O36 101.04(19) . . ?
O241 Ti2 O26 100.00(17) . . ?
O231 Ti2 O26 93.50(17) . . ?
O36 Ti2 O26 157.97(16) . . ?
O241 Ti2 N221 168.65(18) . . ?
O231 Ti2 N221 88.18(17) . . ?
O36 Ti2 N221 80.75(17) . . ?
O26 Ti2 N221 83.29(16) . . ?
O241 Ti2 N212 88.21(19) . . ?
O231 Ti2 N212 168.38(18) . . ?
O36 Ti2 N212 82.94(19) . . ?
O26 Ti2 N212 79.80(17) . . ?
N221 Ti2 N212 81.66(18) . . ?
C35 W3 C34 87.4(4) . . ?
C35 W3 C33 94.0(4) . . ?
C34 W3 C33 88.7(4) . . ?
C35 W3 C32 91.7(5) . . ?
C34 W3 C32 178.9(5) . . ?
C33 W3 C32 90.9(5) . . ?
C35 W3 C31 90.4(4) . . ?
C34 W3 C31 90.9(4) . . ?
C33 W3 C31 175.6(4) . . ?
C32 W3 C31 89.6(5) . . ?
C35 W3 C36 175.4(4) . . ?
C34 W3 C36 88.2(3) . . ?
C33 W3 C36 87.1(3) . . ?
C32 W3 C36 92.8(4) . . ?
C31 W3 C36 88.5(3) . . ?
O11 C11 W1 176.1(6) . . ?
O12 C12 W1 178.6(6) . . ?
O13 C13 W1 176.6(6) . . ?
O14 C14 W1 178.6(6) . . ?
O15 C15 W1 176.3(6) . . ?
C16 O16 Ti1 150.8(4) . . ?
O16 C16 C17 113.8(5) . . ?
O16 C16 W1 121.1(4) . . ?
C17 C16 W1 125.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O21 C21 W2 179.1(5) . . ?
O22 C22 W2 178.6(6) . . ?
O23 C23 W2 178.7(5) . . ?
O24 C24 W2 179.0(6) . . ?
O25 C25 W2 179.7(6) . . ?
C26 O26 Ti2 138.6(4) . . ?
O26 C26 C27 114.9(5) . . ?
O26 C26 W2 122.0(4) . . ?
C27 C26 W2 123.0(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O31 C31 W3 178.9(9) . . ?
O32 C32 W3 179.0(16) . . ?
O33 C33 W3 177.7(9) . . ?
O34 C34 W3 178.9(11) . . ?
O35 C35 W3 176.0(12) . . ?
C36 O36 Ti2 145.3(5) . . ?
O36 C36 C37 112.7(7) . . ?
O36 C36 W3 121.9(6) . . ?
C37 C36 W3 125.2(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C116 N111 C112 116.5(5) . . ?
C116 N111 Ti1 124.8(4) . . ?
C112 N111 Ti1 118.2(4) . . ?
N111 C112 C113 123.2(5) . . ?
N111 C112 H112 118.4 . . ?
C113 C112 H112 118.4 . . ?
C112 C113 C114 119.5(5) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C115 C114 C113 118.3(5) . . ?
C115 C114 H114 120.9 . . ?
C113 C114 H114 120.9 . . ?
C114 C115 C116 118.7(5) . . ?
C114 C115 H115 120.7 . . ?
C116 C115 H115 120.7 . . ?
N111 C116 C115 123.8(5) . . ?
N111 C116 H116 118.1 . . ?
C115 C116 H116 118.1 . . ?
C122 O121 Ti1 153.7(4) . . ?
O121 C122 C124 109.3(5) . . ?
O121 C122 C123 109.4(5) . . ?
C124 C122 C123 111.9(6) . . ?
O121 C122 H122 108.7 . . ?
C124 C122 H122 108.7 . . ?
C123 C122 H122 108.7 . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C124 H12A 109.5 . . ?
C122 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C122 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C213 N212 C217 115.8(6) . . ?
C213 N212 Ti2 118.7(4) . . ?
C217 N212 Ti2 124.7(5) . . ?
N212 C213 C214 124.7(7) . . ?
N212 C213 H213 117.6 . . ?
C214 C213 H213 117.6 . . ?
C215 C214 C213 118.4(8) . . ?
C215 C214 H214 120.8 . . ?
C213 C214 H214 120.8 . . ?
C216 C215 C214 119.8(7) . . ?
C216 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C215 C216 C217 118.1(8) . . ?
C215 C216 H216 120.9 . . ?
C217 C216 H216 120.9 . . ?
N212 C217 C216 123.1(8) . . ?
N212 C217 H217 118.5 . . ?
C216 C217 H217 118.5 . . ?
C222 N221 C226 116.8(5) . . ?
C222 N221 Ti2 124.8(4) . . ?
C226 N221 Ti2 118.2(4) . . ?
N221 C222 C223 123.5(6) . . ?
N221 C222 H222 118.2 . . ?
C223 C222 H222 118.2 . . ?
C224 C223 C222 118.9(6) . . ?
C224 C223 H223 120.5 . . ?
C222 C223 H223 120.5 . . ?
C223 C224 C225 118.1(6) . . ?
C223 C224 H224 120.9 . . ?
C225 C224 H224 120.9 . . ?
C226 C225 C224 120.1(6) . . ?
C226 C225 H225 119.9 . . ?
C224 C225 H225 119.9 . . ?
N221 C226 C225 122.5(5) . . ?
N221 C226 H226 118.8 . . ?
C225 C226 H226 118.8 . . ?
C232 O231 Ti2 162.2(4) . . ?
O231 C232 C233 110.7(6) . . ?
O231 C232 C234 107.5(5) . . ?
C233 C232 C234 111.9(6) . . ?
O231 C232 H232 108.9 . . ?
C233 C232 H232 108.9 . . ?
C234 C232 H232 108.9 . . ?
C232 C233 H23A 109.5 . . ?
C232 C233 H23B 109.5 . . ?
H23A C233 H23B 109.5 . . ?
C232 C233 H23C 109.5 . . ?
H23A C233 H23C 109.5 . . ?
H23B C233 H23C 109.5 . . ?
C232 C234 H23D 109.5 . . ?
C232 C234 H23E 109.5 . . ?
H23D C234 H23E 109.5 . . ?
C232 C234 H23F 109.5 . . ?
H23D C234 H23F 109.5 . . ?
H23E C234 H23F 109.5 . . ?
C24A O241 C24D 25.5(7) . . ?
C24A O241 Ti2 155.1(7) . . ?
C24D O241 Ti2 177.9(11) . . ?
O241 C24A C24B 113.5(16) . . ?
O241 C24A C24C 105.3(12) . . ?
C24B C24A C24C 96.8(14) . . ?
O241 C24A H24H 113.3 . . ?
C24B C24A H24H 113.3 . . ?
C24C C24A H24H 113.3 . . ?
O241 C24D C24E 102.0(15) . . ?
O241 C24D C24F 101.7(15) . . ?
C24E C24D C24F 95.3(15) . . ?
O241 C24D H24A 118.0 . . ?
C24E C24D H24A 118.0 . . ?
C24F C24D H24A 118.0 . . ?
C24D C24E H24I 109.5 . . ?
C24D C24E H24K 109.5 . . ?
H24I C24E H24K 109.5 . . ?
C24D C24E H24J 109.5 . . ?
H24I C24E H24J 109.5 . . ?
H24K C24E H24J 109.5 . . ?
C24D C24F H24N 109.5 . . ?
C24D C24F H24M 109.5 . . ?
H24N C24F H24M 109.5 . . ?
C24D C24F H24L 109.5 . . ?
H24N C24F H24L 109.5 . . ?
H24M C24F H24L 109.5 . . ?
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
W1 C15 2.000(7) . ?
W1 C14 2.008(8) . ?
W1 C12 2.013(7) . ?
W1 C13 2.026(6) . ?
W1 C11 2.042(6) . ?
W1 C16 2.171(6) . ?
Ti1 O121 1.753(4) . ?
Ti1 O121 1.753(4) 2_656 ?
Ti1 O16 1.946(4) 2_656 ?
Ti1 O16 1.946(4) . ?
Ti1 N111 2.288(4) . ?
Ti1 N111 2.288(4) 2_656 ?
W2 C25 1.997(6) . ?
W2 C24 2.008(6) . ?
W2 C21 2.033(6) . ?
W2 C23 2.034(6) . ?
W2 C22 2.040(6) . ?
W2 C26 2.177(5) . ?
Ti2 O241 1.749(4) . ?
Ti2 O231 1.755(4) . ?
Ti2 O36 1.975(4) . ?
Ti2 O26 1.999(4) . ?
Ti2 N221 2.251(5) . ?
Ti2 N212 2.255(5) . ?
W3 C35 1.997(9) . ?
W3 C34 1.997(11) . ?
W3 C33 2.009(10) . ?
W3 C32 2.020(12) . ?
W3 C31 2.021(9) . ?
W3 C36 2.181(7) . ?
O11 C11 1.142(7) . ?
O12 C12 1.136(7) . ?
O13 C13 1.137(7) . ?
O14 C14 1.131(8) . ?
O15 C15 1.143(8) . ?
O16 C16 1.255(7) . ?
C16 C17 1.503(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O21 C21 1.138(7) . ?
O22 C22 1.128(7) . ?
O23 C23 1.136(7) . ?
O24 C24 1.134(7) . ?
O25 C25 1.126(7) . ?
O26 C26 1.260(6) . ?
C26 C27 1.503(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O31 C31 1.128(11) . ?
O32 C32 1.108(13) . ?
O33 C33 1.151(11) . ?
O34 C34 1.123(11) . ?
O35 C35 1.157(11) . ?
O36 C36 1.251(8) . ?
C36 C37 1.500(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N111 C116 1.331(7) . ?
N111 C112 1.331(7) . ?
C112 C113 1.363(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.370(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.362(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.372(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
O121 C122 1.419(7) . ?
C122 C124 1.488(9) . ?
C122 C123 1.497(9) . ?
C122 H122 1.0000 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
N212 C213 1.320(8) . ?
N212 C217 1.334(8) . ?
C213 C214 1.363(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.351(12) . ?
C214 H214 0.9500 . ?
C215 C216 1.351(12) . ?
C215 H215 0.9500 . ?
C216 C217 1.394(11) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
N221 C222 1.328(7) . ?
N221 C226 1.338(7) . ?
C222 C223 1.376(8) . ?
C222 H222 0.9500 . ?
C223 C224 1.357(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.370(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.362(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
O231 C232 1.413(7) . ?
C232 C233 1.468(9) . ?
C232 C234 1.529(9) . ?
C232 H232 1.0000 . ?
C233 H23A 0.9800 . ?
C233 H23B 0.9800 . ?
C233 H23C 0.9800 . ?
C234 H23D 0.9800 . ?
C234 H23E 0.9800 . ?
C234 H23F 0.9800 . ?
O241 C24A 1.413(11) . ?
O241 C24D 1.420(11) . ?
C24A C24B 1.471(15) . ?
C24A C24C 1.560(14) . ?
C24A H24H 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24C 0.9800 . ?
C24B H24B 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24F 0.9800 . ?
C24D C24E 1.495(17) . ?
C24D C24F 1.584(17) . ?
C24D H24A 1.0000 . ?
C24E H24I 0.9800 . ?
C24E H24K 0.9800 . ?
C24E H24J 0.9800 . ?
C24F H24N 0.9800 . ?
C24F H24M 0.9800 . ?
C24F H24L 0.9800 . ?
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
C15 W1 C11 O11 -149(8) . . . . ?
C14 W1 C11 O11 120(8) . . . . ?
C12 W1 C11 O11 -59(8) . . . . ?
C13 W1 C11 O11 41(9) . . . . ?
C16 W1 C11 O11 26(8) . . . . ?
C15 W1 C12 O12 85(27) . . . . ?
C14 W1 C12 O12 -69(39) . . . . ?
C13 W1 C12 O12 178(100) . . . . ?
C11 W1 C12 O12 -10(27) . . . . ?
C16 W1 C12 O12 -97(27) . . . . ?
C15 W1 C13 O13 -179(100) . . . . ?
C14 W1 C13 O13 -89(9) . . . . ?
C12 W1 C13 O13 91(9) . . . . ?
C11 W1 C13 O13 -10(10) . . . . ?
C16 W1 C13 O13 5(9) . . . . ?
C15 W1 C14 O14 -1(25) . . . . ?
C12 W1 C14 O14 152(21) . . . . ?
C13 W1 C14 O14 -94(25) . . . . ?
C11 W1 C14 O14 93(25) . . . . ?
C16 W1 C14 O14 -180(100) . . . . ?
C14 W1 C15 O15 -155(10) . . . . ?
C12 W1 C15 O15 26(10) . . . . ?
C13 W1 C15 O15 -66(10) . . . . ?
C11 W1 C15 O15 116(10) . . . . ?
C16 W1 C15 O15 6(13) . . . . ?
O121 Ti1 O16 C16 -62.0(8) . . . . ?
O121 Ti1 O16 C16 38.3(8) 2_656 . . . ?
O16 Ti1 O16 C16 167.6(8) 2_656 . . . ?
N111 Ti1 O16 C16 -149.3(8) . . . . ?
N111 Ti1 O16 C16 124.2(8) 2_656 . . . ?
Ti1 O16 C16 C17 -40.5(10) . . . . ?
Ti1 O16 C16 W1 139.0(6) . . . . ?
C15 W1 C16 O16 -17(3) . . . . ?
C14 W1 C16 O16 143.8(4) . . . . ?
C12 W1 C16 O16 -36.5(4) . . . . ?
C13 W1 C16 O16 55.3(4) . . . . ?
C11 W1 C16 O16 -126.7(4) . . . . ?
C15 W1 C16 C17 162(3) . . . . ?
C14 W1 C16 C17 -36.7(5) . . . . ?
C12 W1 C16 C17 142.9(5) . . . . ?
C13 W1 C16 C17 -125.3(5) . . . . ?
C11 W1 C16 C17 52.8(5) . . . . ?
C25 W2 C21 O21 -143(35) . . . . ?
C24 W2 C21 O21 126(35) . . . . ?
C23 W2 C21 O21 2(37) . . . . ?
C22 W2 C21 O21 -53(35) . . . . ?
C26 W2 C21 O21 37(35) . . . . ?
C25 W2 C22 O22 58(21) . . . . ?
C24 W2 C22 O22 -137(20) . . . . ?
C21 W2 C22 O22 -33(21) . . . . ?
C23 W2 C22 O22 150(21) . . . . ?
C26 W2 C22 O22 -120(21) . . . . ?
C25 W2 C23 O23 7(22) . . . . ?
C24 W2 C23 O23 98(22) . . . . ?
C21 W2 C23 O23 -138(21) . . . . ?
C22 W2 C23 O23 -83(22) . . . . ?
C26 W2 C23 O23 -173(100) . . . . ?
C25 W2 C24 O24 -2(32) . . . . ?
C21 W2 C24 O24 89(32) . . . . ?
C23 W2 C24 O24 -94(32) . . . . ?
C22 W2 C24 O24 -167(100) . . . . ?
C26 W2 C24 O24 176(100) . . . . ?
C24 W2 C25 O25 47(100) . . . . ?
C21 W2 C25 O25 -44(100) . . . . ?
C23 W2 C25 O25 138(100) . . . . ?
C22 W2 C25 O25 -134(100) . . . . ?
C26 W2 C25 O25 -45(100) . . . . ?
O241 Ti2 O26 C26 -41.8(6) . . . . ?
O231 Ti2 O26 C26 61.4(5) . . . . ?
O36 Ti2 O26 C26 -167.1(5) . . . . ?
N221 Ti2 O26 C26 149.1(5) . . . . ?
N212 Ti2 O26 C26 -128.2(5) . . . . ?
Ti2 O26 C26 C27 6.5(8) . . . . ?
Ti2 O26 C26 W2 -177.7(3) . . . . ?
C25 W2 C26 O26 -52(6) . . . . ?
C24 W2 C26 O26 -142.8(4) . . . . ?
C21 W2 C26 O26 -52.0(4) . . . . ?
C23 W2 C26 O26 125.9(4) . . . . ?
C22 W2 C26 O26 37.5(4) . . . . ?
C25 W2 C26 C27 124(6) . . . . ?
C24 W2 C26 C27 32.7(4) . . . . ?
C21 W2 C26 C27 123.5(5) . . . . ?
C23 W2 C26 C27 -58.6(4) . . . . ?
C22 W2 C26 C27 -147.0(5) . . . . ?
C35 W3 C31 O31 99(54) . . . . ?
C34 W3 C31 O31 11(54) . . . . ?
C33 W3 C31 O31 -74(56) . . . . ?
C32 W3 C31 O31 -170(100) . . . . ?
C36 W3 C31 O31 -77(54) . . . . ?
C35 W3 C32 O32 -57(43) . . . . ?
C34 W3 C32 O32 -29(55) . . . . ?
C33 W3 C32 O32 37(43) . . . . ?
C31 W3 C32 O32 -148(43) . . . . ?
C36 W3 C32 O32 124(43) . . . . ?
C35 W3 C33 O33 178(100) . . . . ?
C34 W3 C33 O33 -95(29) . . . . ?
C32 W3 C33 O33 86(29) . . . . ?
C31 W3 C33 O33 -10(34) . . . . ?
C36 W3 C33 O33 -7(29) . . . . ?
C35 W3 C34 O34 16(52) . . . . ?
C33 W3 C34 O34 -78(52) . . . . ?
C32 W3 C34 O34 -12(64) . . . . ?
C31 W3 C34 O34 106(52) . . . . ?
C36 W3 C34 O34 -166(52) . . . . ?
C34 W3 C35 O35 -8(13) . . . . ?
C33 W3 C35 O35 81(13) . . . . ?
C32 W3 C35 O35 172(13) . . . . ?
C31 W3 C35 O35 -99(13) . . . . ?
C36 W3 C35 O35 -23(17) . . . . ?
O241 Ti2 O36 C36 55.5(8) . . . . ?
O231 Ti2 O36 C36 -47.7(9) . . . . ?
O26 Ti2 O36 C36 -178.1(7) . . . . ?
N221 Ti2 O36 C36 -134.0(9) . . . . ?
N212 Ti2 O36 C36 143.3(9) . . . . ?
Ti2 O36 C36 C37 22.8(13) . . . . ?
Ti2 O36 C36 W3 -152.8(5) . . . . ?
C35 W3 C36 O36 59(5) . . . . ?
C34 W3 C36 O36 43.5(6) . . . . ?
C33 W3 C36 O36 -45.3(7) . . . . ?
C32 W3 C36 O36 -136.0(7) . . . . ?
C31 W3 C36 O36 134.5(6) . . . . ?
C35 W3 C36 C37 -117(5) . . . . ?
C34 W3 C36 C37 -131.6(8) . . . . ?
C33 W3 C36 C37 139.6(9) . . . . ?
C32 W3 C36 C37 48.9(9) . . . . ?
C31 W3 C36 C37 -40.6(8) . . . . ?
O121 Ti1 N111 C116 -132.0(5) . . . . ?
O121 Ti1 N111 C116 78.9(13) 2_656 . . . ?
O16 Ti1 N111 C116 126.8(5) 2_656 . . . ?
O16 Ti1 N111 C116 -37.6(5) . . . . ?
N111 Ti1 N111 C116 43.1(4) 2_656 . . . ?
O121 Ti1 N111 C112 39.4(4) . . . . ?
O121 Ti1 N111 C112 -109.7(12) 2_656 . . . ?
O16 Ti1 N111 C112 -61.8(4) 2_656 . . . ?
O16 Ti1 N111 C112 133.7(4) . . . . ?
N111 Ti1 N111 C112 -145.5(5) 2_656 . . . ?
C116 N111 C112 C113 0.7(9) . . . . ?
Ti1 N111 C112 C113 -171.4(5) . . . . ?
N111 C112 C113 C114 0.0(10) . . . . ?
C112 C113 C114 C115 -0.7(9) . . . . ?
C113 C114 C115 C116 0.7(9) . . . . ?
C112 N111 C116 C115 -0.7(9) . . . . ?
Ti1 N111 C116 C115 170.8(4) . . . . ?
C114 C115 C116 N111 0.0(9) . . . . ?
O121 Ti1 O121 C122 -20.3(8) 2_656 . . . ?
O16 Ti1 O121 C122 -116.3(9) 2_656 . . . ?
O16 Ti1 O121 C122 81.1(9) . . . . ?
N111 Ti1 O121 C122 164.0(9) . . . . ?
N111 Ti1 O121 C122 128.3(12) 2_656 . . . ?
Ti1 O121 C122 C124 -47.9(11) . . . . ?
Ti1 O121 C122 C123 -170.7(7) . . . . ?
O241 Ti2 N212 C213 -45.0(5) . . . . ?
O231 Ti2 N212 C213 111.0(10) . . . . ?
O36 Ti2 N212 C213 -138.2(5) . . . . ?
O26 Ti2 N212 C213 55.5(4) . . . . ?
N221 Ti2 N212 C213 140.1(5) . . . . ?
O241 Ti2 N212 C217 125.1(5) . . . . ?
O231 Ti2 N212 C217 -79.0(11) . . . . ?
O36 Ti2 N212 C217 31.8(5) . . . . ?
O26 Ti2 N212 C217 -134.4(5) . . . . ?
N221 Ti2 N212 C217 -49.8(5) . . . . ?
C217 N212 C213 C214 -2.0(9) . . . . ?
Ti2 N212 C213 C214 168.9(5) . . . . ?
N212 C213 C214 C215 0.3(11) . . . . ?
C213 C214 C215 C216 2.1(11) . . . . ?
C214 C215 C216 C217 -2.4(11) . . . . ?
C213 N212 C217 C216 1.5(9) . . . . ?
Ti2 N212 C217 C216 -168.8(5) . . . . ?
C215 C216 C217 N212 0.6(11) . . . . ?
O241 Ti2 N221 C222 -77.2(10) . . . . ?
O231 Ti2 N221 C222 124.2(5) . . . . ?
O36 Ti2 N221 C222 -134.3(5) . . . . ?
O26 Ti2 N221 C222 30.4(4) . . . . ?
N212 Ti2 N221 C222 -50.2(5) . . . . ?
O241 Ti2 N221 C226 107.9(10) . . . . ?
O231 Ti2 N221 C226 -50.7(4) . . . . ?
O36 Ti2 N221 C226 50.8(4) . . . . ?
O26 Ti2 N221 C226 -144.5(4) . . . . ?
N212 Ti2 N221 C226 134.9(4) . . . . ?
C226 N221 C222 C223 -0.4(8) . . . . ?
Ti2 N221 C222 C223 -175.4(4) . . . . ?
N221 C222 C223 C224 0.2(9) . . . . ?
C222 C223 C224 C225 0.3(9) . . . . ?
C223 C224 C225 C226 -0.7(9) . . . . ?
C222 N221 C226 C225 0.0(8) . . . . ?
Ti2 N221 C226 C225 175.3(4) . . . . ?
C224 C225 C226 N221 0.5(9) . . . . ?
O241 Ti2 O231 C232 151.6(13) . . . . ?
O36 Ti2 O231 C232 -112.8(13) . . . . ?
O26 Ti2 O231 C232 50.6(13) . . . . ?
N221 Ti2 O231 C232 -32.6(13) . . . . ?
N212 Ti2 O231 C232 -3.7(19) . . . . ?
Ti2 O231 C232 C233 -34.0(16) . . . . ?
Ti2 O231 C232 C234 -156.5(11) . . . . ?
O231 Ti2 O241 C24A 107.7(16) . . . . ?
O36 Ti2 O241 C24A 5.7(16) . . . . ?
O26 Ti2 O241 C24A -156.4(16) . . . . ?
N221 Ti2 O241 C24A -50(2) . . . . ?
N212 Ti2 O241 C24A -77.1(16) . . . . ?
O231 Ti2 O241 C24D -150(21) . . . . ?
O36 Ti2 O241 C24D 108(21) . . . . ?
O26 Ti2 O241 C24D -54(21) . . . . ?
N221 Ti2 O241 C24D 52(21) . . . . ?
N212 Ti2 O241 C24D 25(21) . . . . ?
C24D O241 C24A C24B -58(3) . . . . ?
Ti2 O241 C24A C24B 117(2) . . . . ?
C24D O241 C24A C24C 46(3) . . . . ?
Ti2 O241 C24A C24C -138.3(14) . . . . ?
C24A O241 C24D C24E 45(2) . . . . ?
Ti2 O241 C24D C24E -62(21) . . . . ?
C24A O241 C24D C24F -53(2) . . . . ?
Ti2 O241 C24D C24F -160(21) . . . . ?
