# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_audit_creation_date             2003-05-17
_audit_creation_method           'by CrystalStructure v3.10'
_audit_update_record             ?

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Hiroyuki Kawaguchi'
'Hidenori Aihara'
'Tsukasa Matsuo'

_publ_contact_author_name        ' Hiroyuki Kawaguchi'
_publ_contact_author_address     
;
Coordination Chemistry Laboratories
Institute for Molecular Science
Myodaiji
Okazaki
444-8585
JAPAN
;
_publ_contact_author_email       ' hkawa@ims.ac.jp '
_publ_contact_author_fax         ' +81-564-55-5245 '
_publ_contact_author_phone       ' +81-564-55-7290 '

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Titanium N-heterocyclic carbene complexes
incorporating an imidazolium-linked bis(phenol)
;

_publ_section_references         
;
ENTER OTHER REFERENCES

Rigaku/MSC and Rigaku Corporation. (2001).
CrystalStructure.
Single Crystal Structure Analysis Software. Version 3.10.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209.
Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan.

Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W.,
CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK.
;

#------------------------------------------------------------------------------
data_Ti(L)Cl2(thf)
_database_code_CSD               211388
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C47 H74 Cl2 N2 O5.50 Ti '
_chemical_formula_moiety         'C47 H74 Cl2 N2 O5.50 Ti '
_chemical_formula_weight         873.92
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
_cell_length_a                   16.50(1)
_cell_length_b                   16.089(9)
_cell_length_c                   18.50(1)
_cell_angle_alpha                90
_cell_angle_beta                 100.243(9)
_cell_angle_gamma                90
_cell_volume                     4834(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3425
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173.2
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.936
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.62
_diffrn_reflns_number            38462
_diffrn_reflns_av_R_equivalents  0.191
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             11042
_reflns_number_gt                3039
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2850
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         6301
_refine_ls_number_parameters     586
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0020
_refine_diff_density_max         3.30
_refine_diff_density_min         -2.27
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.278 0.446
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#----------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti(1) Ti -0.0030(1) 0.0030(1) 0.21039(9) 0.0203(4) Uani 1.00 d . . .
Cl(1) Cl 0.0261(2) -0.0713(1) 0.1076(1) 0.0266(6) Uani 1.00 d . . .
Cl(2) Cl -0.0115(2) -0.1093(1) 0.2876(1) 0.0282(7) Uani 1.00 d . . .
O(1) O 0.1075(4) 0.0209(4) 0.2453(3) 0.022(2) Uani 1.00 d . . .
O(2) O -0.1161(4) 0.0026(4) 0.1806(3) 0.025(2) Uani 1.00 d . . .
O(3) O -0.0028(4) 0.1138(4) 0.1430(3) 0.024(2) Uani 1.00 d . . .
O(4) O 0.2329(6) 0.2367(6) 0.1882(6) 0.088(4) Uani 1.00 d . . .
O(5) O -0.2801(8) 0.1717(7) 0.4240(6) 0.109(5) Uani 1.00 d . . .
O(6) O -0.066(1) 0.077(1) 0.497(1) 0.072(5) Uiso 0.50 d P . .
N(1) N 0.0164(4) 0.1653(5) 0.3142(4) 0.024(2) Uani 1.00 d . . .
N(2) N -0.0965(5) 0.1045(5) 0.3208(4) 0.025(2) Uani 1.00 d . . .
C(1) C 0.1706(5) 0.0448(6) 0.2988(5) 0.022(3) Uani 1.00 d . . .
C(2) C 0.2423(6) -0.0055(6) 0.3207(5) 0.028(3) Uani 1.00 d . . .
C(3) C 0.2982(7) 0.0237(7) 0.3810(5) 0.039(3) Uani 1.00 d . . .
C(4) C 0.2908(7) 0.0966(7) 0.4198(6) 0.039(3) Uani 1.00 d . . .
C(5) C 0.2230(6) 0.1456(7) 0.3926(6) 0.037(3) Uani 1.00 d . . .
C(6) C 0.1646(6) 0.1220(6) 0.3325(5) 0.027(3) Uani 1.00 d . . .
C(7) C 0.0996(6) 0.1832(6) 0.2994(5) 0.029(3) Uani 1.00 d . . .
C(8) C -0.0262(5) 0.0945(5) 0.2927(5) 0.022(3) Uani 1.00 d . . .
C(9) C -0.0251(7) 0.2162(7) 0.3545(6) 0.036(3) Uani 1.00 d . . .
C(10) C -0.0954(7) 0.1786(6) 0.3591(5) 0.035(3) Uani 1.00 d . . .
C(11) C -0.1606(6) 0.0424(6) 0.3164(5) 0.030(3) Uani 1.00 d . . .
C(12) C -0.1966(6) 0.0162(5) 0.1806(5) 0.027(3) Uani 1.00 d . . .
C(13) C -0.2220(6) 0.0409(6) 0.2455(5) 0.028(3) Uani 1.00 d . . .
C(14) C -0.3047(6) 0.0572(6) 0.2461(6) 0.038(3) Uani 1.00 d . . .
C(15) C -0.3643(6) 0.0504(7) 0.1830(6) 0.042(3) Uani 1.00 d . . .
C(16) C -0.3357(6) 0.0248(6) 0.1197(5) 0.031(3) Uani 1.00 d . . .
C(17) C -0.2562(5) 0.0056(6) 0.1146(5) 0.025(3) Uani 1.00 d . . .
C(18) C 0.2594(6) -0.0821(6) 0.2762(5) 0.031(3) Uani 1.00 d . . .
C(19) C 0.2533(8) -0.0568(8) 0.1948(6) 0.052(4) Uani 1.00 d . . .
C(20) C 0.2007(7) -0.1544(7) 0.2830(6) 0.041(3) Uani 1.00 d . . .
C(21) C 0.3477(7) -0.1152(7) 0.3028(6) 0.047(3) Uani 1.00 d . . .
C(22) C 0.3560(8) 0.1184(7) 0.4882(6) 0.048(4) Uani 1.00 d . . .
C(23) C 0.4401(10) 0.116(2) 0.466(1) 0.148(9) Uani 1.00 d . . .
C(24) C 0.356(1) 0.053(1) 0.5451(9) 0.115(7) Uani 1.00 d . . .
C(25) C 0.343(1) 0.2010(9) 0.5182(10) 0.106(6) Uani 1.00 d . . .
C(26) C -0.4563(6) 0.0647(8) 0.1808(7) 0.059(4) Uani 1.00 d . . .
C(27) C -0.4853(7) 0.136(1) 0.1315(9) 0.102(6) Uani 1.00 d . . .
C(28) C -0.4767(8) 0.081(1) 0.2561(8) 0.088(5) Uani 1.00 d . . .
C(29) C -0.5047(7) -0.012(1) 0.1534(9) 0.094(5) Uani 1.00 d . . .
C(30) C -0.2323(6) -0.0308(6) 0.0450(5) 0.030(3) Uani 1.00 d . . .
C(31) C -0.1736(6) 0.0266(6) 0.0146(6) 0.036(3) Uani 1.00 d . . .
C(32) C -0.3088(7) -0.0425(7) -0.0154(6) 0.044(3) Uani 1.00 d . . .
C(33) C -0.1945(6) -0.1169(6) 0.0614(6) 0.036(3) Uani 1.00 d . . .
C(34) C 0.0586(6) 0.1285(6) 0.0968(5) 0.032(3) Uani 1.00 d . . .
C(35) C 0.0420(6) 0.2179(6) 0.0715(5) 0.032(3) Uani 1.00 d . . .
C(36) C -0.0494(7) 0.2276(6) 0.0668(6) 0.037(3) Uani 1.00 d . . .
C(37) C -0.0646(6) 0.1815(5) 0.1340(5) 0.027(3) Uani 1.00 d . . .
C(38) C 0.3101(9) 0.1981(9) 0.2115(9) 0.083(5) Uani 1.00 d . . .
C(39) C 0.364(1) 0.259(1) 0.254(1) 0.108(7) Uani 1.00 d . . .
C(40) C 0.314(1) 0.325(1) 0.265(1) 0.130(9) Uani 1.00 d . . .
C(41) C 0.2391(9) 0.3199(8) 0.211(1) 0.090(6) Uani 1.00 d . . .
C(42) C -0.271(1) 0.178(1) 0.4985(8) 0.106(7) Uani 1.00 d . . .
C(43) C -0.321(2) 0.248(1) 0.5161(10) 0.180(9) Uani 1.00 d . . .
C(44) C -0.361(1) 0.283(1) 0.447(1) 0.121(8) Uani 1.00 d . . .
C(45) C -0.332(2) 0.232(2) 0.396(1) 0.28(1) Uani 1.00 d . . .
C(46) C -0.101(2) 0.005(2) 0.524(1) 0.064(7) Uiso 0.50 d P . .
C(47) C -0.054(2) -0.072(2) 0.496(2) 0.060(9) Uiso 0.50 d P . .
C(48) C 0.035(2) -0.023(2) 0.481(2) 0.076(9) Uiso 0.50 d P . .
C(49) C 0.016(2) 0.063(1) 0.505(1) 0.034(6) Uiso 0.50 d P . .
H(1) H 0.3467(7) -0.0100(7) 0.3974(5) 0.046(4) Uiso 1.00 calc . . .
H(2) H 0.2163(6) 0.1983(7) 0.4164(6) 0.044(3) Uiso 1.00 calc . . .
H(3) H 0.0970(6) 0.1830(6) 0.2466(5) 0.034(3) Uiso 1.00 calc . . .
H(4) H 0.1159(6) 0.2380(6) 0.3186(5) 0.034(3) Uiso 1.00 calc . . .
H(5) H -0.0065(7) 0.2695(7) 0.3756(6) 0.043(3) Uiso 1.00 calc . . .
H(6) H -0.1379(7) 0.1990(6) 0.3846(5) 0.042(3) Uiso 1.00 calc . . .
H(7) H -0.1346(6) -0.0117(6) 0.3229(5) 0.035(3) Uiso 1.00 calc . . .
H(8) H -0.1906(6) 0.0527(6) 0.3561(5) 0.035(3) Uiso 1.00 calc . . .
H(9) H -0.3212(6) 0.0735(6) 0.2919(6) 0.046(4) Uiso 1.00 calc . . .
H(10) H -0.3764(6) 0.0201(6) 0.0751(5) 0.036(3) Uiso 1.00 calc . . .
H(11) H 0.2933(8) -0.0136(8) 0.1910(6) 0.061(4) Uiso 1.00 calc . . .
H(12) H 0.2645(8) -0.1048(8) 0.1664(6) 0.061(4) Uiso 1.00 calc . . .
H(13) H 0.1983(8) -0.0362(8) 0.1759(6) 0.061(4) Uiso 1.00 calc . . .
H(14) H 0.1444(7) -0.1364(7) 0.2665(6) 0.049(4) Uiso 1.00 calc . . .
H(15) H 0.2130(7) -0.2004(7) 0.2528(6) 0.049(4) Uiso 1.00 calc . . .
H(16) H 0.2077(7) -0.1720(7) 0.3338(6) 0.049(4) Uiso 1.00 calc . . .
H(17) H 0.3532(7) -0.1339(7) 0.3532(6) 0.055(4) Uiso 1.00 calc . . .
H(18) H 0.3584(7) -0.1613(7) 0.2720(6) 0.056(4) Uiso 1.00 calc . . .
H(19) H 0.3870(7) -0.0711(7) 0.2998(6) 0.056(4) Uiso 1.00 calc . . .
H(20) H 0.4493(10) 0.061(2) 0.447(1) 0.16(1) Uiso 1.00 calc . . .
H(21) H 0.4429(10) 0.158(2) 0.429(1) 0.16(1) Uiso 1.00 calc . . .
H(22) H 0.4821(10) 0.127(2) 0.509(1) 0.16(1) Uiso 1.00 calc . . .
H(23) H 0.303(1) 0.053(1) 0.5610(9) 0.128(8) Uiso 1.00 calc . . .
H(24) H 0.366(1) 0.000(1) 0.5246(9) 0.128(8) Uiso 1.00 calc . . .
H(25) H 0.399(1) 0.065(1) 0.5867(9) 0.128(8) Uiso 1.00 calc . . .
H(26) H 0.386(1) 0.2131(9) 0.5594(10) 0.123(8) Uiso 1.00 calc . . .
H(27) H 0.343(1) 0.2427(9) 0.4804(10) 0.123(8) Uiso 1.00 calc . . .
H(28) H 0.290(1) 0.2017(9) 0.5346(10) 0.123(8) Uiso 1.00 calc . . .
H(29) H -0.4579(7) 0.186(1) 0.1516(9) 0.110(7) Uiso 1.00 calc . . .
H(30) H -0.4727(7) 0.126(1) 0.0831(9) 0.110(7) Uiso 1.00 calc . . .
H(31) H -0.5444(7) 0.142(1) 0.1279(9) 0.110(7) Uiso 1.00 calc . . .
H(32) H -0.4470(8) 0.130(1) 0.2771(8) 0.098(6) Uiso 1.00 calc . . .
H(33) H -0.5354(8) 0.091(1) 0.2517(8) 0.098(6) Uiso 1.00 calc . . .
H(34) H -0.4607(8) 0.034(1) 0.2877(8) 0.098(6) Uiso 1.00 calc . . .
H(35) H -0.5631(7) -0.002(1) 0.1507(9) 0.099(6) Uiso 1.00 calc . . .
H(36) H -0.4942(7) -0.027(1) 0.1050(9) 0.099(6) Uiso 1.00 calc . . .
H(37) H -0.4880(7) -0.058(1) 0.1869(9) 0.099(6) Uiso 1.00 calc . . .
H(38) H -0.1244(6) 0.0351(6) 0.0513(6) 0.042(3) Uiso 1.00 calc . . .
H(39) H -0.1585(6) 0.0018(6) -0.0289(6) 0.042(3) Uiso 1.00 calc . . .
H(40) H -0.2003(6) 0.0797(6) 0.0019(6) 0.042(3) Uiso 1.00 calc . . .
H(41) H -0.3351(7) 0.0108(7) -0.0275(6) 0.052(4) Uiso 1.00 calc . . .
H(42) H -0.2923(7) -0.0661(7) -0.0588(6) 0.052(4) Uiso 1.00 calc . . .
H(43) H -0.3472(7) -0.0798(7) 0.0023(6) 0.052(4) Uiso 1.00 calc . . .
H(44) H -0.2345(6) -0.1532(6) 0.0779(6) 0.043(3) Uiso 1.00 calc . . .
H(45) H -0.1793(6) -0.1396(6) 0.0171(6) 0.043(3) Uiso 1.00 calc . . .
H(46) H -0.1459(6) -0.1128(6) 0.0993(6) 0.043(3) Uiso 1.00 calc . . .
H(47) H 0.1139(6) 0.1225(6) 0.1247(5) 0.038(3) Uiso 1.00 calc . . .
H(48) H 0.0512(6) 0.0906(6) 0.0554(5) 0.038(3) Uiso 1.00 calc . . .
H(49) H 0.0720(6) 0.2566(6) 0.1066(5) 0.038(3) Uiso 1.00 calc . . .
H(50) H 0.0572(6) 0.2266(6) 0.0238(5) 0.038(3) Uiso 1.00 calc . . .
H(51) H -0.0646(7) 0.2857(6) 0.0688(6) 0.044(3) Uiso 1.00 calc . . .
H(52) H -0.0795(7) 0.2027(6) 0.0222(6) 0.044(3) Uiso 1.00 calc . . .
H(53) H -0.1200(6) 0.1591(5) 0.1264(5) 0.031(3) Uiso 1.00 calc . . .
H(54) H -0.0563(6) 0.2177(5) 0.1767(5) 0.031(3) Uiso 1.00 calc . . .
H(55) H -0.290(1) 0.127(1) 0.5185(8) 0.121(7) Uiso 1.00 calc . . .
H(56) H -0.214(1) 0.188(1) 0.5195(8) 0.121(7) Uiso 1.00 calc . . .
H(57) H -0.362(2) 0.229(1) 0.5437(10) 0.18(1) Uiso 1.00 calc . . .
H(58) H -0.286(2) 0.290(1) 0.5447(10) 0.18(1) Uiso 1.00 calc . . .
H(59) H -0.420(1) 0.281(1) 0.441(1) 0.143(8) Uiso 1.00 calc . . .
H(60) H -0.344(1) 0.341(1) 0.442(1) 0.143(8) Uiso 1.00 calc . . .
H(61) H -0.304(2) 0.266(2) 0.365(1) 0.26(2) Uiso 1.00 calc . . .
H(62) H -0.379(2) 0.206(2) 0.366(1) 0.26(2) Uiso 1.00 calc . . .
H(63) H 0.3031(9) 0.1504(9) 0.2419(9) 0.095(6) Uiso 1.00 calc . . .
H(64) H 0.3331(9) 0.1801(9) 0.1694(9) 0.095(6) Uiso 1.00 calc . . .
H(65) H 0.390(1) 0.235(1) 0.301(1) 0.126(8) Uiso 1.00 calc . . .
H(66) H 0.406(1) 0.277(1) 0.227(1) 0.126(8) Uiso 1.00 calc . . .
H(67) H 0.300(1) 0.320(1) 0.313(1) 0.149(9) Uiso 1.00 calc . . .
H(68) H 0.342(1) 0.377(1) 0.261(1) 0.148(9) Uiso 1.00 calc . . .
H(69) H 0.2435(9) 0.3559(8) 0.170(1) 0.097(6) Uiso 1.00 calc . . .
H(70) H 0.1911(9) 0.3354(8) 0.231(1) 0.097(6) Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ti(1) 0.0205(9) 0.0186(9) 0.0216(9) 0.0002(8) 0.0019(7) -0.0002(8)
Cl(1) 0.034(1) 0.019(1) 0.024(1) -0.003(1) 0.009(1) -0.003(1)
Cl(2) 0.032(1) 0.021(1) 0.031(1) 0.001(1) 0.007(1) 0.007(1)
O(1) 0.020(4) 0.025(4) 0.022(3) 0.002(3) 0.001(3) -0.001(3)
O(2) 0.028(4) 0.025(3) 0.021(3) 0.003(3) 0.005(3) 0.003(3)
O(3) 0.029(4) 0.022(3) 0.020(3) 0.001(3) 0.001(3) 0.009(3)
O(4) 0.050(6) 0.066(7) 0.129(9) -0.006(6) 0.001(6) -0.014(5)
O(5) 0.15(1) 0.097(8) 0.071(8) 0.022(7) 0.053(7) -0.002(8)
N(1) 0.016(4) 0.029(5) 0.026(4) 0.003(4) -0.004(4) 0.005(4)
N(2) 0.031(5) 0.021(4) 0.021(4) -0.005(4) 0.002(4) -0.003(4)
C(1) 0.009(5) 0.023(5) 0.028(5) -0.001(4) -0.001(4) 0.003(4)
C(2) 0.030(6) 0.026(5) 0.029(5) 0.002(5) 0.003(4) 0.004(5)
C(3) 0.038(7) 0.047(7) 0.030(6) -0.001(5) -0.007(5) 0.007(5)
C(4) 0.037(7) 0.036(6) 0.043(7) -0.009(5) -0.012(5) 0.002(5)
C(5) 0.030(6) 0.036(6) 0.044(7) 0.000(5) -0.006(5) -0.010(5)
C(6) 0.027(6) 0.026(5) 0.027(5) 0.002(4) -0.003(5) -0.003(5)
C(7) 0.027(6) 0.025(6) 0.034(6) -0.007(4) -0.004(5) -0.004(5)
C(8) 0.016(5) 0.024(5) 0.026(5) -0.005(4) 0.009(4) 0.003(4)
C(9) 0.037(7) 0.032(6) 0.039(6) 0.002(5) -0.002(5) -0.011(6)
C(10) 0.039(7) 0.038(6) 0.028(6) 0.011(5) 0.009(5) -0.006(5)
C(11) 0.028(6) 0.036(6) 0.023(5) 0.002(4) 0.010(4) 0.003(5)
C(12) 0.028(6) 0.009(5) 0.036(6) 0.001(4) 0.008(5) 0.002(4)
C(13) 0.027(6) 0.026(5) 0.031(6) -0.007(5) 0.011(5) -0.007(5)
C(14) 0.031(7) 0.040(7) 0.043(6) 0.006(5) 0.018(5) 0.009(5)
C(15) 0.026(6) 0.054(7) 0.043(7) 0.005(6) 0.009(5) 0.001(5)
C(16) 0.026(6) 0.035(6) 0.030(6) 0.002(5) -0.001(5) 0.009(5)
C(17) 0.018(5) 0.027(5) 0.030(5) 0.002(5) 0.003(4) 0.002(5)
C(18) 0.022(6) 0.042(6) 0.024(5) 0.013(5) -0.004(4) 0.013(5)
C(19) 0.050(8) 0.067(9) 0.035(6) 0.006(6) 0.011(6) -0.003(7)
C(20) 0.035(7) 0.040(6) 0.047(7) 0.002(5) -0.006(5) -0.008(5)
C(21) 0.039(7) 0.053(7) 0.047(7) 0.021(6) -0.002(6) 0.005(6)
C(22) 0.055(8) 0.045(7) 0.043(7) 0.011(6) -0.033(6) -0.016(6)
C(23) 0.05(1) 0.21(2) 0.14(2) -0.03(2) -0.03(1) -0.05(1)
C(24) 0.16(2) 0.09(1) 0.07(1) -0.009(10) -0.04(1) 0.01(1)
C(25) 0.11(1) 0.065(10) 0.13(1) 0.02(1) -0.10(1) -0.032(10)
C(26) 0.014(6) 0.078(9) 0.064(8) 0.023(7) 0.016(6) 0.009(6)
C(27) 0.027(8) 0.14(1) 0.11(1) 0.05(1) 0.030(8) 0.047(9)
C(28) 0.047(9) 0.13(1) 0.072(9) 0.026(9) 0.024(7) 0.004(9)
C(29) 0.020(7) 0.13(1) 0.10(1) -0.01(1) 0.008(7) -0.001(9)
C(30) 0.024(6) 0.038(6) 0.024(5) -0.004(5) -0.006(4) -0.007(5)
C(31) 0.024(6) 0.041(6) 0.042(6) -0.005(5) 0.003(5) 0.002(5)
C(32) 0.050(8) 0.047(7) 0.032(6) -0.008(5) -0.001(5) -0.003(6)
C(33) 0.033(6) 0.033(6) 0.042(6) -0.013(5) 0.009(5) -0.012(5)
C(34) 0.034(6) 0.036(6) 0.025(5) 0.004(5) 0.025(5) 0.008(5)
C(35) 0.040(7) 0.027(6) 0.028(6) 0.000(5) 0.013(5) 0.011(5)
C(36) 0.043(7) 0.029(6) 0.038(6) 0.006(5) -0.009(5) 0.004(5)
C(37) 0.025(6) 0.019(5) 0.035(6) 0.009(4) -0.002(5) -0.002(4)
C(38) 0.07(1) 0.054(9) 0.11(1) 0.014(9) 0.019(9) -0.023(8)
C(39) 0.09(1) 0.09(1) 0.14(2) 0.03(1) -0.03(1) -0.05(1)
C(40) 0.12(2) 0.08(1) 0.18(2) 0.02(1) 0.00(2) -0.05(1)
C(41) 0.06(1) 0.045(9) 0.14(1) 0.006(9) 0.043(10) 0.011(7)
C(42) 0.10(1) 0.14(2) 0.06(1) 0.02(1) 0.022(9) -0.03(1)
C(43) 0.29(3) 0.09(1) 0.06(1) 0.03(1) 0.06(2) 0.00(2)
C(44) 0.10(1) 0.11(2) 0.15(2) 0.00(1) 0.02(1) 0.04(1)
C(45) 0.47(5) 0.14(2) 0.06(1) 0.16(1) 0.01(2) -0.03(3)
#------------------------------------------------------------------------------
_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'DIRDIF99 (PATTY)'
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti(1) Cl(1) 2.367(3) . . yes
Ti(1) Cl(2) 2.323(3) . . yes
Ti(1) O(1) 1.845(6) . . yes
Ti(1) O(2) 1.850(6) . . yes
Ti(1) O(3) 2.176(6) . . yes
Ti(1) C(8) 2.200(9) . . yes
O(1) C(1) 1.359(10) . . yes
O(2) C(12) 1.35(1) . . yes
O(3) C(34) 1.46(1) . . yes
O(3) C(37) 1.48(1) . . yes
O(4) C(38) 1.41(2) . . yes
O(4) C(41) 1.40(2) . . yes
O(5) C(42) 1.37(2) . . yes
O(5) C(45) 1.33(3) . . yes
O(6) C(46) 1.42(4) . . yes
O(6) C(48) 1.06(4) . 2_556 yes
O(6) C(49) 1.36(3) . . yes
N(1) C(7) 1.48(1) . . yes
N(1) C(8) 1.36(1) . . yes
N(1) C(9) 1.37(1) . . yes
N(2) C(8) 1.36(1) . . yes
N(2) C(10) 1.39(1) . . yes
N(2) C(11) 1.45(1) . . yes
C(1) C(2) 1.43(1) . . yes
C(1) C(6) 1.40(1) . . yes
C(2) C(3) 1.40(1) . . yes
C(2) C(18) 1.54(1) . . yes
C(3) C(4) 1.39(2) . . yes
C(4) C(5) 1.39(1) . . yes
C(4) C(22) 1.55(1) . . yes
C(5) C(6) 1.39(1) . . yes
C(6) C(7) 1.51(1) . . yes
C(9) C(10) 1.33(2) . . yes
C(11) C(13) 1.51(1) . . yes
C(12) C(13) 1.40(1) . . yes
C(12) C(17) 1.44(1) . . yes
C(13) C(14) 1.39(1) . . yes
C(14) C(15) 1.39(1) . . yes
C(15) C(16) 1.40(2) . . yes
C(15) C(26) 1.53(2) . . yes
C(16) C(17) 1.37(1) . . yes
C(17) C(30) 1.53(1) . . yes
C(18) C(19) 1.55(1) . . yes
C(18) C(20) 1.53(1) . . yes
C(18) C(21) 1.55(1) . . yes
C(22) C(23) 1.51(2) . . yes
C(22) C(24) 1.48(2) . . yes
C(22) C(25) 1.47(2) . . yes
C(26) C(27) 1.49(2) . . yes
C(26) C(28) 1.51(2) . . yes
C(26) C(29) 1.51(2) . . yes
C(30) C(31) 1.52(1) . . yes
C(30) C(32) 1.54(1) . . yes
C(30) C(33) 1.53(1) . . yes
C(34) C(35) 1.52(1) . . yes
C(35) C(36) 1.50(1) . . yes
C(36) C(37) 1.51(1) . . yes
C(38) C(39) 1.45(2) . . yes
C(39) C(40) 1.38(3) . . yes
C(40) C(41) 1.45(2) . . yes
C(42) C(43) 1.46(3) . . yes
C(43) C(44) 1.45(3) . . yes
C(44) C(45) 1.40(3) . . yes
C(46) C(47) 1.59(4) . . yes
C(46) C(48) 1.15(5) . 2_556 yes
C(47) C(48) 1.73(5) . . yes
C(47) C(48) 1.60(4) . 2_556 yes
C(47) C(49) 0.65(5) . 2_556 yes
C(48) C(48) 1.62(7) . 2_556 yes
C(48) C(49) 1.49(4) . . yes
C(48) C(49) 1.13(4) . 2_556 yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Ti(1) Cl(2) 98.3(1) . . . yes
Cl(1) Ti(1) O(1) 91.8(2) . . . yes
Cl(1) Ti(1) O(2) 95.6(2) . . . yes
Cl(1) Ti(1) O(3) 86.1(2) . . . yes
Cl(1) Ti(1) C(8) 168.3(3) . . . yes
Cl(2) Ti(1) O(1) 94.0(2) . . . yes
Cl(2) Ti(1) O(2) 90.7(2) . . . yes
Cl(2) Ti(1) O(3) 174.9(2) . . . yes
Cl(2) Ti(1) C(8) 93.3(2) . . . yes
O(1) Ti(1) O(2) 170.6(3) . . . yes
O(1) Ti(1) O(3) 88.3(2) . . . yes
O(1) Ti(1) C(8) 86.3(3) . . . yes
O(2) Ti(1) O(3) 86.4(2) . . . yes
O(2) Ti(1) C(8) 85.3(3) . . . yes
O(3) Ti(1) C(8) 82.3(3) . . . yes
Ti(1) O(1) C(1) 151.7(6) . . . yes
Ti(1) O(2) C(12) 160.5(6) . . . yes
Ti(1) O(3) C(34) 122.8(5) . . . yes
Ti(1) O(3) C(37) 126.6(5) . . . yes
C(34) O(3) C(37) 110.6(7) . . . yes
C(38) O(4) C(41) 108(1) . . . yes
C(42) O(5) C(45) 106(1) . . . yes
C(46) O(6) C(48) 53(2) . . 2_556 yes
C(46) O(6) C(49) 106(1) . . . yes
C(48) O(6) C(49) 53(2) 2_556 . . yes
C(7) N(1) C(8) 124.0(8) . . . yes
C(7) N(1) C(9) 123.8(8) . . . yes
C(8) N(1) C(9) 112.2(8) . . . yes
C(8) N(2) C(10) 111.2(8) . . . yes
C(8) N(2) C(11) 124.2(8) . . . yes
C(10) N(2) C(11) 124.4(8) . . . yes
O(1) C(1) C(2) 122.3(8) . . . yes
O(1) C(1) C(6) 118.1(7) . . . yes
C(2) C(1) C(6) 119.6(8) . . . yes
C(1) C(2) C(3) 115.5(9) . . . yes
C(1) C(2) C(18) 121.5(7) . . . yes
C(3) C(2) C(18) 122.7(9) . . . yes
C(2) C(3) C(4) 126.2(10) . . . yes
C(3) C(4) C(5) 115.5(9) . . . yes
C(3) C(4) C(22) 120.0(9) . . . yes
C(5) C(4) C(22) 124.5(10) . . . yes
C(4) C(5) C(6) 122.3(10) . . . yes
C(1) C(6) C(5) 120.4(8) . . . yes
C(1) C(6) C(7) 120.0(8) . . . yes
C(5) C(6) C(7) 119.3(9) . . . yes
N(1) C(7) C(6) 114.6(8) . . . yes
Ti(1) C(8) N(1) 128.2(7) . . . yes
Ti(1) C(8) N(2) 127.4(6) . . . yes
N(1) C(8) N(2) 102.8(7) . . . yes
N(1) C(9) C(10) 106.9(9) . . . yes
N(2) C(10) C(9) 107.0(9) . . . yes
N(2) C(11) C(13) 115.6(8) . . . yes
O(2) C(12) C(13) 119.5(8) . . . yes
O(2) C(12) C(17) 120.5(8) . . . yes
C(13) C(12) C(17) 120.0(9) . . . yes
C(11) C(13) C(12) 119.6(9) . . . yes
C(11) C(13) C(14) 119.8(9) . . . yes
C(12) C(13) C(14) 120.4(8) . . . yes
C(13) C(14) C(15) 121(1) . . . yes
C(14) C(15) C(16) 115.6(9) . . . yes
C(14) C(15) C(26) 124(1) . . . yes
C(16) C(15) C(26) 120.3(9) . . . yes
C(15) C(16) C(17) 126.5(9) . . . yes
C(12) C(17) C(16) 115.8(9) . . . yes
C(12) C(17) C(30) 121.5(8) . . . yes
C(16) C(17) C(30) 122.6(8) . . . yes
C(2) C(18) C(19) 108.9(8) . . . yes
C(2) C(18) C(20) 112.7(9) . . . yes
C(2) C(18) C(21) 111.0(8) . . . yes
C(19) C(18) C(20) 110.2(8) . . . yes
C(19) C(18) C(21) 107.2(9) . . . yes
C(20) C(18) C(21) 106.6(8) . . . yes
C(4) C(22) C(23) 108(1) . . . yes
C(4) C(22) C(24) 109(1) . . . yes
C(4) C(22) C(25) 112(1) . . . yes
C(23) C(22) C(24) 106(1) . . . yes
C(23) C(22) C(25) 109(1) . . . yes
C(24) C(22) C(25) 110(1) . . . yes
C(15) C(26) C(27) 109(1) . . . yes
C(15) C(26) C(28) 112.6(9) . . . yes
C(15) C(26) C(29) 110(1) . . . yes
C(27) C(26) C(28) 109(1) . . . yes
C(27) C(26) C(29) 109(1) . . . yes
C(28) C(26) C(29) 105(1) . . . yes
C(17) C(30) C(31) 110.9(8) . . . yes
C(17) C(30) C(32) 110.9(8) . . . yes
C(17) C(30) C(33) 109.7(8) . . . yes
C(31) C(30) C(32) 107.5(8) . . . yes
C(31) C(30) C(33) 111.1(8) . . . yes
C(32) C(30) C(33) 106.5(8) . . . yes
O(3) C(34) C(35) 103.2(8) . . . yes
C(34) C(35) C(36) 103.9(8) . . . yes
C(35) C(36) C(37) 102.3(8) . . . yes
O(3) C(37) C(36) 104.0(8) . . . yes
O(4) C(38) C(39) 107(1) . . . yes
C(38) C(39) C(40) 105(1) . . . yes
C(39) C(40) C(41) 108(1) . . . yes
O(4) C(41) C(40) 105(1) . . . yes
O(5) C(42) C(43) 108(1) . . . yes
C(42) C(43) C(44) 106(1) . . . yes
C(43) C(44) C(45) 101(1) . . . yes
O(5) C(45) C(44) 116(1) . . . yes
O(6) C(46) C(47) 105(2) . . . yes
O(6) C(46) C(48) 46(2) . . 2_556 yes
C(47) C(46) C(48) 69(2) . . 2_556 yes
C(46) C(47) C(48) 99(2) . . . yes
C(46) C(47) C(48) 42(1) . . 2_556 yes
C(46) C(47) C(49) 110(3) . . 2_556 yes
C(48) C(47) C(48) 58(2) . . 2_556 yes
C(48) C(47) C(49) 16(2) . . 2_556 yes
C(48) C(47) C(49) 68(3) 2_556 . 2_556 yes
O(6) C(48) C(46) 80(2) 2_556 . 2_556 yes
O(6) C(48) C(47) 85(2) 2_556 . . yes
O(6) C(48) C(47) 128(2) 2_556 . 2_556 yes
O(6) C(48) C(48) 122(3) 2_556 . 2_556 yes
O(6) C(48) C(49) 138(2) 2_556 . . yes
O(6) C(48) C(49) 76(2) 2_556 . 2_556 yes
C(46) C(48) C(47) 166(3) 2_556 . . yes
C(46) C(48) C(47) 68(2) 2_556 . 2_556 yes
C(46) C(48) C(48) 132(3) 2_556 . 2_556 yes
C(46) C(48) C(49) 92(2) 2_556 . . yes
C(46) C(48) C(49) 156(3) 2_556 . 2_556 yes
C(47) C(48) C(47) 121(2) . . 2_556 yes
C(47) C(48) C(48) 56(2) . . 2_556 yes
C(47) C(48) C(49) 98(2) . . . yes
C(47) C(48) C(49) 9(1) . . 2_556 yes
C(47) C(48) C(48) 65(2) 2_556 . 2_556 yes
C(47) C(48) C(49) 23(1) 2_556 . . yes
C(47) C(48) C(49) 127(3) 2_556 . 2_556 yes
C(48) C(48) C(49) 42(1) 2_556 . . yes
C(48) C(48) C(49) 62(2) 2_556 . 2_556 yes
C(49) C(48) C(49) 104(2) . . 2_556 yes
O(6) C(49) C(47) 155(3) . . 2_556 yes
O(6) C(49) C(48) 112(2) . . . yes
O(6) C(49) C(48) 49(2) . . 2_556 yes
C(47) C(49) C(48) 87(3) 2_556 . . yes
C(47) C(49) C(48) 154(4) 2_556 . 2_556 yes
C(48) C(49) C(48) 75(2) . . 2_556 yes
#------------------------------------------------------------------------------
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
Ti(1) O(1) C(1) C(2) 129(1) . . . . yes
Ti(1) O(1) C(1) C(6) -50(1) . . . . yes
Ti(1) O(2) C(12) C(13) -14(2) . . . . yes
Ti(1) O(2) C(12) C(17) 165(1) . . . . yes
Ti(1) O(3) C(34) C(35) -171.0(5) . . . . yes
Ti(1) O(3) C(37) C(36) -164.1(5) . . . . yes
Ti(1) C(8) N(1) C(7) -16(1) . . . . yes
Ti(1) C(8) N(1) C(9) 166.9(6) . . . . yes
Ti(1) C(8) N(2) C(10) -167.3(6) . . . . yes
Ti(1) C(8) N(2) C(11) 17(1) . . . . yes
Cl(1) Ti(1) O(1) C(1) -167(1) . . . . yes
Cl(1) Ti(1) O(2) C(12) 179(1) . . . . yes
Cl(1) Ti(1) O(3) C(34) -42.9(5) . . . . yes
Cl(1) Ti(1) O(3) C(37) 134.0(6) . . . . yes
Cl(1) Ti(1) C(8) N(1) -43(1) . . . . yes
Cl(1) Ti(1) C(8) N(2) 119(1) . . . . yes
Cl(2) Ti(1) O(1) C(1) -69(1) . . . . yes
Cl(2) Ti(1) O(2) C(12) 81(1) . . . . yes
Cl(2) Ti(1) O(3) C(34) 166(1) . . . . yes
Cl(2) Ti(1) O(3) C(37) -16(2) . . . . yes
Cl(2) Ti(1) C(8) N(1) 131.5(7) . . . . yes
Cl(2) Ti(1) C(8) N(2) -65.6(7) . . . . yes
O(1) Ti(1) O(2) C(12) -39(2) . . . . yes
O(1) Ti(1) O(3) C(34) 49.0(6) . . . . yes
O(1) Ti(1) O(3) C(37) -134.1(6) . . . . yes
O(1) Ti(1) C(8) N(1) 37.7(7) . . . . yes
O(1) Ti(1) C(8) N(2) -159.4(8) . . . . yes
O(1) C(1) C(2) C(3) -174.2(9) . . . . yes
O(1) C(1) C(2) C(18) 10(1) . . . . yes
O(1) C(1) C(6) C(5) 173.3(9) . . . . yes
O(1) C(1) C(6) C(7) -12(1) . . . . yes
O(2) Ti(1) O(1) C(1) 50(2) . . . . yes
O(2) Ti(1) O(3) C(34) -138.7(6) . . . . yes
O(2) Ti(1) O(3) C(37) 38.1(6) . . . . yes
O(2) Ti(1) C(8) N(1) -138.1(7) . . . . yes
O(2) Ti(1) C(8) N(2) 24.8(7) . . . . yes
O(2) C(12) C(13) C(11) -6(1) . . . . yes
O(2) C(12) C(13) C(14) 178.5(8) . . . . yes
O(2) C(12) C(17) C(16) -177.1(8) . . . . yes
O(2) C(12) C(17) C(30) 7(1) . . . . yes
O(3) Ti(1) O(1) C(1) 106(1) . . . . yes
O(3) Ti(1) O(2) C(12) -94(1) . . . . yes
O(3) Ti(1) C(8) N(1) -51.1(7) . . . . yes
O(3) Ti(1) C(8) N(2) 111.8(7) . . . . yes
O(3) C(34) C(35) C(36) -32.3(9) . . . . yes
O(3) C(37) C(36) C(35) -32.7(9) . . . . yes
O(4) C(38) C(39) C(40) 9(2) . . . . yes
O(4) C(41) C(40) C(39) 21(2) . . . . yes
O(5) C(42) C(43) C(44) 0(2) . . . . yes
O(5) C(45) C(44) C(43) 0(3) . . . . yes
O(6) C(46) C(47) C(48) 21(2) . . . . yes
O(6) C(46) C(47) C(48) 30(2) . . . 2_556 yes
O(6) C(46) C(47) C(49) 33(4) . . . 2_556 yes
O(6) C(46) C(48) C(47) -138(2) . . 2_556 . yes
O(6) C(46) C(48) C(47) 1(11) . . 2_556 2_556 yes
O(6) C(46) C(48) C(48) -125(5) . . 2_556 . yes
O(6) C(46) C(48) C(49) -1(7) . . 2_556 . yes
O(6) C(46) C(48) C(49) -139(2) . . 2_556 2_556 yes
O(6) C(48) C(46) C(47) 138(2) . 2_556 . . yes
O(6) C(48) C(47) C(46) -56(3) . 2_556 . . yes
O(6) C(48) C(47) C(48) 112(4) . 2_556 . . yes
O(6) C(48) C(47) C(49) 126(4) . 2_556 . 2_556 yes
O(6) C(48) C(47) C(46) -140(2) . 2_556 2_556 2_556 yes
O(6) C(48) C(47) C(48) -133(3) . 2_556 2_556 . yes
O(6) C(48) C(47) C(49) -6(9) . 2_556 2_556 . yes
O(6) C(48) C(48) O(6) -180.0000(2) . 2_556 . 2_556 yes
O(6) C(48) C(48) C(46) 72(6) . 2_556 . 2_556 yes
O(6) C(48) C(48) C(47) -120(3) . 2_556 . . yes
O(6) C(48) C(48) C(47) 59(3) . 2_556 . 2_556 yes
O(6) C(48) C(48) C(49) 50(3) . 2_556 . . yes
O(6) C(48) C(48) C(49) -129(3) . 2_556 . 2_556 yes
O(6) C(48) C(49) C(47) 173(9) . 2_556 . 2_556 yes
O(6) C(48) C(49) C(48) -137(3) . 2_556 . . yes
O(6) C(48) C(49) C(47) -74(6) . 2_556 2_556 . yes
O(6) C(48) C(49) C(48) 86(5) . 2_556 2_556 . yes
O(6) C(49) C(47) C(46) -143(7) . . 2_556 2_556 yes
O(6) C(49) C(47) C(48) -145(9) . . 2_556 . yes
O(6) C(49) C(47) C(48) 167(18) . . 2_556 2_556 yes
O(6) C(49) C(48) C(46) 162(2) . . . 2_556 yes
O(6) C(49) C(48) C(47) -26(2) . . . . yes
O(6) C(49) C(48) C(47) 165(4) . . . 2_556 yes
O(6) C(49) C(48) C(48) -33(2) . . . 2_556 yes
O(6) C(49) C(48) C(49) -33(2) . . . 2_556 yes
O(6) C(49) C(48) C(46) 1(7) . . 2_556 . yes
O(6) C(49) C(48) C(47) 128(3) . . 2_556 . yes
O(6) C(49) C(48) C(47) -173(9) . . 2_556 2_556 yes
O(6) C(49) C(48) C(48) 137(3) . . 2_556 . yes
O(6) C(49) C(48) C(49) 137(3) . . 2_556 2_556 yes
N(1) C(7) C(6) C(1) 78(1) . . . . yes
N(1) C(7) C(6) C(5) -107(1) . . . . yes
N(1) C(8) N(2) C(10) -1.0(9) . . . . yes
N(1) C(8) N(2) C(11) -176.1(7) . . . . yes
N(1) C(9) C(10) N(2) 0(1) . . . . yes
N(2) C(8) N(1) C(7) 177.5(7) . . . . yes
N(2) C(8) N(1) C(9) 0.7(9) . . . . yes
N(2) C(11) C(13) C(12) 67(1) . . . . yes
N(2) C(11) C(13) C(14) -117(1) . . . . yes
C(1) O(1) Ti(1) C(8) 23(1) . . . . yes
C(1) C(2) C(3) C(4) -1(1) . . . . yes
C(1) C(2) C(18) C(19) 51(1) . . . . yes
C(1) C(2) C(18) C(20) -71(1) . . . . yes
C(1) C(2) C(18) C(21) 169.3(9) . . . . yes
C(1) C(6) C(5) C(4) 2(1) . . . . yes
C(2) C(1) C(6) C(5) -7(1) . . . . yes
C(2) C(1) C(6) C(7) 166.5(9) . . . . yes
C(2) C(3) C(4) C(5) -3(1) . . . . yes
C(2) C(3) C(4) C(22) 176(1) . . . . yes
C(3) C(2) C(1) C(6) 6(1) . . . . yes
C(3) C(2) C(18) C(19) -123(1) . . . . yes
C(3) C(2) C(18) C(20) 114(1) . . . . yes
C(3) C(2) C(18) C(21) -5(1) . . . . yes
C(3) C(4) C(5) C(6) 2(1) . . . . yes
C(3) C(4) C(22) C(23) 53(1) . . . . yes
C(3) C(4) C(22) C(24) -61(1) . . . . yes
C(3) C(4) C(22) C(25) 174(1) . . . . yes
C(4) C(3) C(2) C(18) 173(1) . . . . yes
C(4) C(5) C(6) C(7) -171(1) . . . . yes
C(5) C(4) C(22) C(23) -125(1) . . . . yes
C(5) C(4) C(22) C(24) 118(1) . . . . yes
C(5) C(4) C(22) C(25) -5(1) . . . . yes
C(6) C(1) C(2) C(18) -168.3(9) . . . . yes
C(6) C(5) C(4) C(22) -177(1) . . . . yes
C(6) C(7) N(1) C(8) -60(1) . . . . yes
C(6) C(7) N(1) C(9) 115.6(10) . . . . yes
C(7) N(1) C(9) C(10) -177.0(8) . . . . yes
C(8) Ti(1) O(2) C(12) -12(1) . . . . yes
C(8) Ti(1) O(3) C(34) 135.5(6) . . . . yes
C(8) Ti(1) O(3) C(37) -47.6(6) . . . . yes
C(8) N(1) C(9) C(10) 0(1) . . . . yes
C(8) N(2) C(10) C(9) 0(1) . . . . yes
C(8) N(2) C(11) C(13) -82(1) . . . . yes
C(9) C(10) N(2) C(11) 176.1(8) . . . . yes
C(10) N(2) C(11) C(13) 102(1) . . . . yes
C(11) C(13) C(12) C(17) 173.0(8) . . . . yes
C(11) C(13) C(14) C(15) -175.1(9) . . . . yes
C(12) C(13) C(14) C(15) 0(1) . . . . yes
C(12) C(17) C(16) C(15) -2(1) . . . . yes
C(12) C(17) C(30) C(31) -65(1) . . . . yes
C(12) C(17) C(30) C(32) 175.1(9) . . . . yes
C(12) C(17) C(30) C(33) 57(1) . . . . yes
C(13) C(12) C(17) C(16) 2(1) . . . . yes
C(13) C(12) C(17) C(30) -172.9(8) . . . . yes
C(13) C(14) C(15) C(16) 1(1) . . . . yes
C(13) C(14) C(15) C(26) 177(1) . . . . yes
C(14) C(13) C(12) C(17) -1(1) . . . . yes
C(14) C(15) C(16) C(17) 0(1) . . . . yes
C(14) C(15) C(26) C(27) 117(1) . . . . yes
C(14) C(15) C(26) C(28) -3(1) . . . . yes
C(14) C(15) C(26) C(29) -121(1) . . . . yes
C(15) C(16) C(17) C(30) 173.2(10) . . . . yes
C(16) C(15) C(26) C(27) -65(1) . . . . yes
C(16) C(15) C(26) C(28) 172(1) . . . . yes
C(16) C(15) C(26) C(29) 55(1) . . . . yes
C(16) C(17) C(30) C(31) 118.8(10) . . . . yes
C(16) C(17) C(30) C(32) 0(1) . . . . yes
C(16) C(17) C(30) C(33) -118.0(10) . . . . yes
C(17) C(16) C(15) C(26) -176(1) . . . . yes
C(34) O(3) C(37) C(36) 13.1(8) . . . . yes
C(34) C(35) C(36) C(37) 40.4(9) . . . . yes
C(35) C(34) O(3) C(37) 11.7(8) . . . . yes
C(38) O(4) C(41) C(40) -14(1) . . . . yes
C(38) C(39) C(40) C(41) -18(2) . . . . yes
C(39) C(38) O(4) C(41) 3(1) . . . . yes
C(42) O(5) C(45) C(44) 1(3) . . . . yes
C(42) C(43) C(44) C(45) 0(2) . . . . yes
C(43) C(42) O(5) C(45) -1(2) . . . . yes
C(46) O(6) C(48) C(47) 52(3) . . 2_556 . yes
C(46) O(6) C(48) C(47) -179(2) . . 2_556 2_556 yes
C(46) O(6) C(48) C(48) 134(4) . . 2_556 . yes
C(46) O(6) C(48) C(49) 179(3) . . 2_556 . yes
C(46) O(6) C(48) C(49) 81(4) . . 2_556 2_556 yes
C(46) O(6) C(49) C(47) -173(9) . . . 2_556 yes
C(46) O(6) C(49) C(48) 44(2) . . . . yes
C(46) O(6) C(49) C(48) 0(2) . . . 2_556 yes
C(46) C(47) C(48) C(47) 7(2) . . . 2_556 yes
C(46) C(47) C(48) C(48) 7(2) . . . 2_556 yes
C(46) C(47) C(48) C(49) 1(2) . . . . yes
C(46) C(47) C(48) C(49) 134(10) . . . 2_556 yes
C(46) C(47) C(48) C(47) -169(3) . . 2_556 2_556 yes
C(46) C(47) C(48) C(48) -169(3) . . 2_556 . yes
C(46) C(47) C(48) C(49) -160(4) . . 2_556 . yes
C(46) C(47) C(48) C(49) 176(3) . . 2_556 2_556 yes
C(46) C(47) C(49) C(48) -49(10) . . 2_556 . yes
C(46) C(47) C(49) C(48) -2(2) . . 2_556 2_556 yes
C(46) C(48) O(6) C(49) -179(3) . 2_556 . . yes
C(46) C(48) C(47) C(48) 169(3) . 2_556 . . yes
C(46) C(48) C(47) C(49) -176(3) . 2_556 . 2_556 yes
C(46) C(48) C(47) C(48) -134(13) . 2_556 2_556 . yes
C(46) C(48) C(47) C(49) -7(15) . 2_556 2_556 . yes
C(46) C(48) C(48) C(46) 180.0 . 2_556 . 2_556 yes
C(46) C(48) C(48) C(47) -13(4) . 2_556 . . yes
C(46) C(48) C(48) C(47) 166(4) . 2_556 . 2_556 yes
C(46) C(48) C(48) C(49) 158(5) . 2_556 . . yes
C(46) C(48) C(48) C(49) -21(5) . 2_556 . 2_556 yes
C(46) C(48) C(49) C(47) 175(9) . 2_556 . 2_556 yes
C(46) C(48) C(49) C(48) -135(9) . 2_556 . . yes
C(46) C(48) C(49) C(47) 2(3) . 2_556 2_556 . yes
C(46) C(48) C(49) C(48) 164(3) . 2_556 2_556 . yes
C(47) C(46) O(6) C(48) -40(2) . . . 2_556 yes
C(47) C(46) O(6) C(49) -39(2) . . . . yes
C(47) C(46) C(48) C(48) 13(4) . . 2_556 . yes
C(47) C(46) C(48) C(49) 136(9) . . 2_556 . yes
C(47) C(46) C(48) C(49) -1(1) . . 2_556 2_556 yes
C(47) C(48) O(6) C(49) -1(1) . . 2_556 2_556 yes
C(47) C(48) C(47) C(48) 0.0000(2) . . 2_556 2_556 yes
C(47) C(48) C(47) C(49) -13(3) . . 2_556 . yes
C(47) C(48) C(48) C(47) -180.0 . . 2_556 2_556 yes
C(47) C(48) C(48) C(49) -171(1) . . 2_556 . yes
C(47) C(48) C(48) C(49) 8(1) . . 2_556 2_556 yes
C(47) C(48) C(49) C(48) 7(1) . . . 2_556 yes
C(47) C(48) C(49) C(48) -48(10) . . 2_556 2_556 yes
C(47) C(48) O(6) C(49) -127(4) . 2_556 . . yes
C(47) C(48) C(47) C(48) 0.0000(2) . 2_556 2_556 . yes
C(47) C(48) C(47) C(49) 126(10) . 2_556 2_556 . yes
C(47) C(48) C(48) C(47) 180.0 . 2_556 . 2_556 yes
C(47) C(48) C(48) C(49) 171(1) . 2_556 . . yes
C(47) C(48) C(48) C(49) -8(1) . 2_556 . 2_556 yes
C(47) C(48) C(49) C(48) -9(2) . 2_556 . . yes
C(47) C(48) C(49) C(48) 161(4) . 2_556 2_556 . yes
C(47) C(49) O(6) C(48) 173(10) . 2_556 2_556 . yes
C(47) C(49) C(48) C(48) 48(10) . 2_556 . 2_556 yes
C(47) C(49) C(48) C(49) 48(10) . 2_556 . . yes
C(47) C(49) C(48) C(48) -161(4) . 2_556 2_556 . yes
C(47) C(49) C(48) C(49) -161(4) . 2_556 2_556 . yes
C(48) C(46) O(6) C(49) 0(2) . 2_556 2_556 2_556 yes
C(48) C(46) C(47) C(49) -3(3) . 2_556 2_556 . yes
C(48) C(47) C(48) C(47) 0.0000(1) . . 2_556 2_556 yes
C(48) C(47) C(48) C(49) 9(2) . . 2_556 . yes
C(48) C(47) C(48) C(49) -13(3) . . 2_556 2_556 yes
C(48) C(47) C(48) C(47) 0.0000(3) . 2_556 2_556 . yes
C(48) C(47) C(48) C(49) -126(10) . 2_556 2_556 . yes
C(48) C(47) C(48) C(49) 5(1) . 2_556 2_556 2_556 yes
C(48) C(48) O(6) C(49) -45(3) . 2_556 . . yes
C(48) C(48) C(47) C(49) 13(3) . 2_556 . 2_556 yes
C(48) C(48) C(47) C(49) 126(10) . 2_556 2_556 . yes
C(48) C(49) C(48) C(49) 0.0000(1) . . 2_556 2_556 yes
C(48) C(49) C(48) C(49) 0.0 . 2_556 2_556 . yes
C(49) C(48) C(48) C(49) 180.0 . . 2_556 2_556 yes
C(49) C(48) C(49) C(48) 0.0000(1) . . 2_556 2_556 yes
C(49) C(48) C(48) C(49) -180.0 . 2_556 . 2_556 yes
C(49) C(48) C(49) C(48) 0.0 . 2_556 2_556 . yes
C(49) C(48) C(49) C(48) 0.0 . 2_556 2_556 . yes
#------------------------------------------------------------------------------
#===END
data_Ti(L)(CH2Ph)2
_database_code_CSD               211389
_audit_creation_date             2003-05-17
_audit_creation_method           'by CrystalStructure v3.10'
_audit_update_record             ?
#---------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C54 H68 N2 O2 Ti '
_chemical_formula_moiety         'C54 H68 N2 O2 Ti '
_chemical_formula_weight         825.04
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a                   9.858(4)
_cell_length_b                   33.50(1)
_cell_length_c                   14.289(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.045(6)
_cell_angle_gamma                90
_cell_volume                     4711(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7206
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173.2
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.956
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.62
_diffrn_reflns_number            37519
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9837
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.9822
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             0
_reflns_number_gt                5995
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1710
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         10646
_refine_ls_number_parameters     600
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         1.62
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ti Ti 0.278 0.446
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti(1) Ti 0.13726(6) 0.06594(2) 0.24997(4) 0.0152(1) Uani 1.00 d . . .
O(1) O 0.1057(2) 0.11589(6) 0.1945(1) 0.0189(6) Uani 1.00 d . . .
O(2) O 0.1955(2) 0.01437(6) 0.2832(1) 0.0173(6) Uani 1.00 d . . .
N(1) N 0.2722(3) 0.07190(7) 0.0526(2) 0.0172(7) Uani 1.00 d . . .
N(2) N 0.4113(3) 0.04268(8) 0.1505(2) 0.0168(7) Uani 1.00 d . . .
C(1) C 0.0930(3) 0.14344(9) 0.1252(2) 0.0174(8) Uani 1.00 d . . .
C(2) C 0.0535(3) 0.18319(9) 0.1428(2) 0.0179(8) Uani 1.00 d . . .
C(3) C 0.0370(3) 0.2088(1) 0.0651(2) 0.0204(8) Uani 1.00 d . . .
C(4) C 0.0585(3) 0.1977(1) -0.0265(2) 0.0220(9) Uani 1.00 d . . .
C(5) C 0.0998(3) 0.1584(1) -0.0406(2) 0.0214(9) Uani 1.00 d . . .
C(6) C 0.1164(3) 0.13148(9) 0.0326(2) 0.0178(8) Uani 1.00 d . . .
C(7) C 0.1448(3) 0.08826(9) 0.0101(2) 0.0193(8) Uani 1.00 d . . .
C(8) C 0.2856(3) 0.05948(9) 0.1425(2) 0.0179(8) Uani 1.00 d . . .
C(9) C 0.3872(3) 0.0631(1) 0.0048(2) 0.0233(8) Uani 1.00 d . . .
C(10) C 0.4746(3) 0.0448(1) 0.0668(2) 0.0218(9) Uani 1.00 d . . .
C(11) C 0.4701(3) 0.02430(9) 0.2373(2) 0.0174(8) Uani 1.00 d . . .
C(12) C 0.2745(3) -0.01885(9) 0.2846(2) 0.0158(8) Uani 1.00 d . . .
C(13) C 0.4101(3) -0.01564(9) 0.2595(2) 0.0176(8) Uani 1.00 d . . .
C(14) C 0.4923(3) -0.04951(9) 0.2591(2) 0.0186(8) Uani 1.00 d . . .
C(15) C 0.4452(3) -0.0872(1) 0.2830(2) 0.0181(8) Uani 1.00 d . . .
C(16) C 0.3097(3) -0.08913(9) 0.3084(2) 0.0201(8) Uani 1.00 d . . .
C(17) C 0.2231(3) -0.05651(9) 0.3111(2) 0.0159(8) Uani 1.00 d . . .
C(18) C 0.0351(3) 0.1987(1) 0.2424(2) 0.0218(9) Uani 1.00 d . . .
C(19) C -0.0024(4) 0.2431(1) 0.2444(3) 0.035(1) Uani 1.00 d . . .
C(20) C 0.1704(4) 0.1943(1) 0.2998(3) 0.0297(10) Uani 1.00 d . . .
C(21) C -0.0785(4) 0.1758(1) 0.2895(3) 0.031(1) Uani 1.00 d . . .
C(22) C 0.0345(4) 0.2256(1) -0.1107(3) 0.033(1) Uani 1.00 d . . .
C(23) C -0.0926(5) 0.2118(1) -0.1675(3) 0.061(2) Uani 1.00 d . . .
C(24) C 0.1591(5) 0.2251(2) -0.1710(4) 0.069(2) Uani 1.00 d . . .
C(25) C 0.0137(5) 0.2692(1) -0.0816(3) 0.047(1) Uani 1.00 d . . .
C(26) C 0.5298(3) -0.1255(1) 0.2792(2) 0.0235(9) Uani 1.00 d . . .
C(27) C 0.4853(4) -0.1488(1) 0.1907(3) 0.034(1) Uani 1.00 d . . .
C(28) C 0.5102(4) -0.1516(1) 0.3654(3) 0.038(1) Uani 1.00 d . . .
C(29) C 0.6805(4) -0.1159(1) 0.2770(3) 0.044(1) Uani 1.00 d . . .
C(30) C 0.0752(3) -0.0620(1) 0.3366(2) 0.0200(8) Uani 1.00 d . . .
C(31) C -0.0150(3) -0.0557(1) 0.2470(3) 0.0282(10) Uani 1.00 d . . .
C(32) C 0.0379(4) -0.0328(1) 0.4146(2) 0.0280(10) Uani 1.00 d . . .
C(33) C 0.0468(3) -0.1042(1) 0.3731(3) 0.0304(10) Uani 1.00 d . . .
C(34) C 0.1840(3) 0.0882(1) 0.3879(2) 0.0238(9) Uani 1.00 d . . .
C(35) C 0.3327(4) 0.0869(1) 0.4078(2) 0.0228(9) Uani 1.00 d . . .
C(36) C 0.4198(4) 0.1138(1) 0.3658(3) 0.032(1) Uani 1.00 d . . .
C(37) C 0.5598(4) 0.1112(1) 0.3808(3) 0.042(1) Uani 1.00 d . . .
C(38) C 0.6168(4) 0.0817(1) 0.4383(3) 0.042(1) Uani 1.00 d . . .
C(39) C 0.5331(4) 0.0548(1) 0.4810(3) 0.040(1) Uani 1.00 d . . .
C(40) C 0.3933(4) 0.0575(1) 0.4660(2) 0.032(1) Uani 1.00 d . . .
C(41) C -0.0771(3) 0.0527(1) 0.2364(2) 0.0212(8) Uani 1.00 d . . .
C(42) C -0.1376(3) 0.05720(9) 0.1393(2) 0.0192(8) Uani 1.00 d . . .
C(43) C -0.1405(3) 0.0256(1) 0.0746(2) 0.0228(9) Uani 1.00 d . . .
C(44) C -0.1858(3) 0.0310(1) -0.0182(2) 0.0261(9) Uani 1.00 d . . .
C(45) C -0.2299(3) 0.0682(1) -0.0496(2) 0.0270(9) Uani 1.00 d . . .
C(46) C -0.2301(3) 0.0995(1) 0.0130(2) 0.0256(9) Uani 1.00 d . . .
C(47) C -0.1857(3) 0.0943(1) 0.1058(2) 0.0222(9) Uani 1.00 d . . .
C(48) C 0.5060(5) 0.2089(2) 0.0867(3) 0.055(1) Uani 1.00 d . . .
C(49) C 0.4022(5) 0.2359(2) 0.0776(4) 0.072(2) Uani 1.00 d . . .
C(50) C 0.4260(6) 0.2760(2) 0.0614(4) 0.085(2) Uani 1.00 d . . .
C(51) C 0.5556(6) 0.2898(2) 0.0540(3) 0.072(2) Uani 1.00 d . . .
C(52) C 0.6612(5) 0.2624(2) 0.0628(3) 0.065(2) Uani 1.00 d . . .
C(53) C 0.6382(4) 0.2229(2) 0.0783(3) 0.055(1) Uani 1.00 d . . .
C(54) C 0.4802(7) 0.1664(2) 0.1060(5) 0.091(2) Uani 1.00 d . . .
H(1) H 0.0087(3) 0.2360(1) 0.0762(2) 0.024(1) Uiso 1.00 calc . . .
H(2) H 0.1174(3) 0.1498(1) -0.1035(2) 0.025(1) Uiso 1.00 calc . . .
H(3) H 0.1479(3) 0.08583(9) -0.0573(2) 0.023(1) Uiso 1.00 calc . . .
H(4) H 0.0704(3) 0.07233(9) 0.0316(2) 0.023(1) Uiso 1.00 calc . . .
H(5) H 0.4020(3) 0.0689(1) -0.0604(2) 0.027(1) Uiso 1.00 calc . . .
H(6) H 0.5647(3) 0.0351(1) 0.0547(2) 0.026(1) Uiso 1.00 calc . . .
H(7) H 0.5668(3) 0.02086(9) 0.2309(2) 0.021(1) Uiso 1.00 calc . . .
H(8) H 0.4554(3) 0.04226(9) 0.2891(2) 0.021(1) Uiso 1.00 calc . . .
H(9) H 0.5856(3) -0.04673(9) 0.2417(2) 0.022(1) Uiso 1.00 calc . . .
H(10) H 0.2742(3) -0.11501(9) 0.3252(2) 0.023(1) Uiso 1.00 calc . . .
H(11) H 0.0681(4) 0.2586(1) 0.2167(3) 0.040(1) Uiso 1.00 calc . . .
H(12) H -0.0880(4) 0.2472(1) 0.2090(3) 0.040(1) Uiso 1.00 calc . . .
H(13) H -0.0112(4) 0.2515(1) 0.3088(3) 0.040(1) Uiso 1.00 calc . . .
H(14) H 0.1981(4) 0.1665(1) 0.3002(3) 0.035(1) Uiso 1.00 calc . . .
H(15) H 0.2393(4) 0.2104(1) 0.2718(3) 0.035(1) Uiso 1.00 calc . . .
H(16) H 0.1593(4) 0.2031(1) 0.3635(3) 0.036(1) Uiso 1.00 calc . . .
H(17) H -0.0841(4) 0.1849(1) 0.3536(3) 0.037(1) Uiso 1.00 calc . . .
H(18) H -0.1646(4) 0.1805(1) 0.2552(3) 0.037(1) Uiso 1.00 calc . . .
H(19) H -0.0584(4) 0.1474(1) 0.2892(3) 0.037(1) Uiso 1.00 calc . . .
H(20) H -0.1708(5) 0.2137(1) -0.1293(3) 0.068(2) Uiso 1.00 calc . . .
H(21) H -0.1068(5) 0.2286(1) -0.2225(3) 0.068(2) Uiso 1.00 calc . . .
H(22) H -0.0810(5) 0.1843(1) -0.1869(3) 0.068(2) Uiso 1.00 calc . . .
H(23) H 0.1761(5) 0.1979(2) -0.1912(4) 0.081(2) Uiso 1.00 calc . . .
H(24) H 0.1420(5) 0.2420(2) -0.2255(4) 0.081(2) Uiso 1.00 calc . . .
H(25) H 0.2378(5) 0.2349(2) -0.1345(4) 0.081(2) Uiso 1.00 calc . . .
H(26) H 0.0943(5) 0.2786(1) -0.0464(3) 0.052(2) Uiso 1.00 calc . . .
H(27) H -0.0022(5) 0.2855(1) -0.1371(3) 0.052(2) Uiso 1.00 calc . . .
H(28) H -0.0639(5) 0.2710(1) -0.0429(3) 0.052(2) Uiso 1.00 calc . . .
H(29) H 0.3893(4) -0.1550(1) 0.1918(3) 0.039(1) Uiso 1.00 calc . . .
H(30) H 0.5013(4) -0.1327(1) 0.1359(3) 0.039(1) Uiso 1.00 calc . . .
H(31) H 0.5371(4) -0.1733(1) 0.1882(3) 0.039(1) Uiso 1.00 calc . . .
H(32) H 0.4147(4) -0.1582(1) 0.3688(3) 0.044(2) Uiso 1.00 calc . . .
H(33) H 0.5626(4) -0.1759(1) 0.3607(3) 0.044(2) Uiso 1.00 calc . . .
H(34) H 0.5408(4) -0.1372(1) 0.4215(3) 0.044(2) Uiso 1.00 calc . . .
H(35) H 0.7318(4) -0.1405(1) 0.2728(3) 0.046(2) Uiso 1.00 calc . . .
H(36) H 0.6962(4) -0.0993(1) 0.2231(3) 0.046(2) Uiso 1.00 calc . . .
H(37) H 0.7098(4) -0.1018(1) 0.3339(3) 0.046(2) Uiso 1.00 calc . . .
H(38) H -0.0014(3) -0.0290(1) 0.2234(3) 0.033(1) Uiso 1.00 calc . . .
H(39) H 0.0088(3) -0.0751(1) 0.2001(3) 0.033(1) Uiso 1.00 calc . . .
H(40) H -0.1096(3) -0.0592(1) 0.2609(3) 0.033(1) Uiso 1.00 calc . . .
H(41) H 0.0932(4) -0.0384(1) 0.4712(2) 0.033(1) Uiso 1.00 calc . . .
H(42) H 0.0543(4) -0.0056(1) 0.3946(2) 0.034(1) Uiso 1.00 calc . . .
H(43) H -0.0573(4) -0.0359(1) 0.4270(2) 0.034(1) Uiso 1.00 calc . . .
H(44) H -0.0485(3) -0.1065(1) 0.3859(3) 0.035(1) Uiso 1.00 calc . . .
H(45) H 0.0692(3) -0.1237(1) 0.3262(3) 0.035(1) Uiso 1.00 calc . . .
H(46) H 0.1019(3) -0.1089(1) 0.4303(3) 0.035(1) Uiso 1.00 calc . . .
H(47) H 0.1524(3) 0.1155(1) 0.3922(2) 0.028(1) Uiso 1.00 calc . . .
H(48) H 0.1395(3) 0.0718(1) 0.4331(2) 0.028(1) Uiso 1.00 calc . . .
H(49) H 0.3815(4) 0.1347(1) 0.3256(3) 0.037(1) Uiso 1.00 calc . . .
H(50) H 0.6180(4) 0.1301(1) 0.3507(3) 0.049(2) Uiso 1.00 calc . . .
H(51) H 0.7147(4) 0.0799(1) 0.4487(3) 0.050(2) Uiso 1.00 calc . . .
H(52) H 0.5723(4) 0.0341(1) 0.5213(3) 0.047(2) Uiso 1.00 calc . . .
H(53) H 0.3359(4) 0.0386(1) 0.4968(2) 0.036(1) Uiso 1.00 calc . . .
H(54) H -0.0905(3) 0.0254(1) 0.2563(2) 0.025(1) Uiso 1.00 calc . . .
H(55) H -0.1241(3) 0.0707(1) 0.2770(2) 0.026(1) Uiso 1.00 calc . . .
H(56) H -0.1101(3) -0.0007(1) 0.0953(2) 0.027(1) Uiso 1.00 calc . . .
H(57) H -0.1866(3) 0.0087(1) -0.0614(2) 0.031(1) Uiso 1.00 calc . . .
H(58) H -0.2601(3) 0.0722(1) -0.1147(2) 0.031(1) Uiso 1.00 calc . . .
H(59) H -0.2618(3) 0.1255(1) -0.0083(2) 0.031(1) Uiso 1.00 calc . . .
H(60) H -0.1878(3) 0.1168(1) 0.1486(2) 0.026(1) Uiso 1.00 calc . . .
H(61) H 0.3095(5) 0.2267(2) 0.0825(4) 0.078(2) Uiso 1.00 calc . . .
H(62) H 0.3502(6) 0.2945(2) 0.0553(4) 0.095(2) Uiso 1.00 calc . . .
H(63) H 0.5732(6) 0.3179(2) 0.0430(3) 0.082(2) Uiso 1.00 calc . . .
H(64) H 0.7538(5) 0.2716(2) 0.0576(3) 0.074(2) Uiso 1.00 calc . . .
H(65) H 0.7141(4) 0.2045(2) 0.0835(3) 0.061(2) Uiso 1.00 calc . . .
H(66) H 0.4358(7) 0.1640(2) 0.1647(5) 0.110(3) Uiso 1.00 calc . . .
H(67) H 0.4220(7) 0.1553(2) 0.0556(5) 0.110(3) Uiso 1.00 calc . . .
H(68) H 0.5656(7) 0.1520(2) 0.1103(5) 0.110(3) Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ti(1) 0.0177(3) 0.0140(3) 0.0135(3) 0.0015(2) 0.0013(2) 0.0008(2)
O(1) 0.024(1) 0.015(1) 0.016(1) 0.0023(9) 0.0023(9) 0.0017(9)
O(2) 0.018(1) 0.016(1) 0.018(1) 0.0030(9) 0.0019(9) 0.0027(9)
N(1) 0.019(1) 0.015(1) 0.017(1) 0.004(1) 0.003(1) 0.001(1)
N(2) 0.017(1) 0.017(1) 0.016(1) 0.000(1) 0.003(1) 0.002(1)
C(1) 0.018(2) 0.017(2) 0.018(2) -0.001(1) 0.000(1) 0.002(1)
C(2) 0.014(1) 0.017(2) 0.022(2) 0.001(1) -0.001(1) -0.001(1)
C(3) 0.022(2) 0.016(2) 0.022(2) 0.005(1) 0.002(1) 0.003(1)
C(4) 0.021(2) 0.022(2) 0.023(2) 0.003(1) 0.004(1) 0.006(1)
C(5) 0.024(2) 0.023(2) 0.016(2) 0.003(1) 0.003(1) 0.001(1)
C(6) 0.017(2) 0.016(2) 0.020(2) 0.000(1) 0.000(1) 0.000(1)
C(7) 0.023(2) 0.020(2) 0.014(2) 0.002(1) -0.002(1) -0.001(1)
C(8) 0.021(2) 0.012(2) 0.019(2) 0.001(1) 0.002(1) 0.000(1)
C(9) 0.027(2) 0.024(2) 0.018(2) 0.001(1) 0.011(1) 0.002(2)
C(10) 0.019(2) 0.021(2) 0.025(2) 0.001(1) 0.007(1) 0.001(1)
C(11) 0.014(2) 0.018(2) 0.019(2) 0.001(1) -0.002(1) 0.002(1)
C(12) 0.018(2) 0.014(2) 0.015(2) 0.000(1) -0.002(1) 0.000(1)
C(13) 0.022(2) 0.014(2) 0.016(2) 0.000(1) -0.001(1) 0.000(1)
C(14) 0.018(2) 0.020(2) 0.018(2) 0.002(1) -0.002(1) 0.000(1)
C(15) 0.017(2) 0.019(2) 0.018(2) 0.003(1) -0.003(1) -0.001(1)
C(16) 0.026(2) 0.013(2) 0.019(2) -0.003(1) -0.003(1) 0.003(1)
C(17) 0.018(2) 0.016(2) 0.013(1) -0.002(1) -0.003(1) 0.000(1)
C(18) 0.027(2) 0.017(2) 0.021(2) 0.004(1) 0.003(1) -0.003(1)
C(19) 0.048(2) 0.020(2) 0.031(2) 0.011(2) 0.008(2) -0.004(2)
C(20) 0.033(2) 0.025(2) 0.030(2) 0.000(2) -0.005(2) -0.004(2)
C(21) 0.036(2) 0.029(2) 0.027(2) 0.000(2) 0.010(2) -0.003(2)
C(22) 0.044(2) 0.026(2) 0.025(2) 0.014(2) 0.007(2) 0.008(2)
C(23) 0.089(4) 0.040(3) 0.042(3) 0.017(2) -0.027(3) 0.007(3)
C(24) 0.087(4) 0.057(3) 0.058(3) 0.036(3) 0.046(3) 0.038(3)
C(25) 0.068(3) 0.025(2) 0.037(2) 0.007(2) 0.007(2) 0.013(2)
C(26) 0.023(2) 0.015(2) 0.030(2) 0.002(1) -0.002(1) -0.001(1)
C(27) 0.044(2) 0.019(2) 0.035(2) 0.005(2) 0.000(2) -0.003(2)
C(28) 0.050(3) 0.024(2) 0.037(2) 0.017(2) 0.002(2) 0.007(2)
C(29) 0.022(2) 0.025(2) 0.068(3) 0.006(2) -0.001(2) -0.001(2)
C(30) 0.019(2) 0.019(2) 0.022(2) -0.002(1) 0.001(1) 0.005(1)
C(31) 0.018(2) 0.032(2) 0.032(2) -0.003(2) -0.004(1) 0.005(1)
C(32) 0.029(2) 0.029(2) 0.025(2) 0.001(2) 0.009(2) 0.005(2)
C(33) 0.022(2) 0.026(2) 0.040(2) -0.003(2) 0.003(2) 0.010(1)
C(34) 0.029(2) 0.024(2) 0.017(2) 0.000(1) 0.000(1) -0.003(1)
C(35) 0.029(2) 0.021(2) 0.015(2) 0.000(1) -0.007(1) -0.004(1)
C(36) 0.033(2) 0.021(2) 0.038(2) 0.001(2) -0.007(2) 0.001(2)
C(37) 0.037(2) 0.032(2) 0.053(3) -0.007(2) -0.003(2) -0.007(2)
C(38) 0.031(2) 0.044(3) 0.049(3) 0.000(2) -0.017(2) -0.015(2)
C(39) 0.047(2) 0.038(2) 0.032(2) 0.013(2) -0.018(2) -0.004(2)
C(40) 0.044(2) 0.028(2) 0.019(2) 0.003(1) -0.004(2) 0.000(2)
C(41) 0.020(2) 0.022(2) 0.022(2) 0.003(1) 0.001(1) 0.001(1)
C(42) 0.012(1) 0.021(2) 0.023(2) 0.000(1) 0.002(1) 0.001(1)
C(43) 0.018(2) 0.020(2) 0.029(2) 0.000(1) 0.000(1) -0.002(1)
C(44) 0.026(2) 0.029(2) 0.024(2) -0.007(2) 0.003(1) -0.008(2)
C(45) 0.021(2) 0.037(2) 0.020(2) -0.001(2) -0.001(1) 0.001(2)
C(46) 0.026(2) 0.023(2) 0.027(2) 0.002(1) -0.004(2) 0.001(1)
C(47) 0.018(2) 0.021(2) 0.026(2) 0.001(1) 0.000(1) -0.004(1)
C(48) 0.043(3) 0.076(4) 0.039(3) -0.011(2) 0.003(2) -0.015(3)
C(49) 0.034(3) 0.109(5) 0.051(3) 0.002(3) 0.000(2) -0.011(3)
C(50) 0.070(4) 0.119(6) 0.050(3) 0.024(4) 0.009(3) 0.012(4)
C(51) 0.085(4) 0.083(4) 0.037(3) 0.003(3) 0.009(3) 0.004(4)
C(52) 0.051(3) 0.090(4) 0.045(3) -0.015(3) 0.007(2) -0.007(3)
C(53) 0.030(2) 0.080(4) 0.042(3) -0.002(3) -0.001(2) -0.010(2)
C(54) 0.083(5) 0.094(5) 0.097(5) -0.022(4) 0.023(4) -0.028(4)
#------------------------------------------------------------------------------
_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'DIRDIF99 (PATTY)'
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti(1) O(1) 1.870(2) . . yes
Ti(1) O(2) 1.874(2) . . yes
Ti(1) C(8) 2.187(3) . . yes
Ti(1) C(34) 2.134(3) . . yes
Ti(1) C(41) 2.158(3) . . yes
O(1) C(1) 1.354(4) . . yes
O(2) C(12) 1.357(4) . . yes
N(1) C(7) 1.471(4) . . yes
N(1) C(8) 1.350(4) . . yes
N(1) C(9) 1.387(4) . . yes
N(2) C(8) 1.360(4) . . yes
N(2) C(10) 1.380(4) . . yes
N(2) C(11) 1.476(4) . . yes
C(1) C(2) 1.413(4) . . yes
C(1) C(6) 1.413(4) . . yes
C(2) C(3) 1.405(4) . . yes
C(2) C(18) 1.536(5) . . yes
C(3) C(4) 1.387(5) . . yes
C(4) C(5) 1.395(5) . . yes
C(4) C(22) 1.533(5) . . yes
C(5) C(6) 1.385(4) . . yes
C(6) C(7) 1.512(4) . . yes
C(9) C(10) 1.348(4) . . yes
C(11) C(13) 1.504(4) . . yes
C(12) C(13) 1.406(4) . . yes
C(12) C(17) 1.418(4) . . yes
C(13) C(14) 1.394(4) . . yes
C(14) C(15) 1.393(4) . . yes
C(15) C(16) 1.404(5) . . yes
C(15) C(26) 1.533(5) . . yes
C(16) C(17) 1.388(4) . . yes
C(17) C(30) 1.533(4) . . yes
C(18) C(19) 1.531(5) . . yes
C(18) C(20) 1.535(5) . . yes
C(18) C(21) 1.542(5) . . yes
C(22) C(23) 1.529(6) . . yes
C(22) C(24) 1.539(7) . . yes
C(22) C(25) 1.534(5) . . yes
C(26) C(27) 1.530(5) . . yes
C(26) C(28) 1.531(5) . . yes
C(26) C(29) 1.522(5) . . yes
C(30) C(31) 1.534(5) . . yes
C(30) C(32) 1.543(5) . . yes
C(30) C(33) 1.535(5) . . yes
C(34) C(35) 1.479(5) . . yes
C(35) C(36) 1.402(5) . . yes
C(35) C(40) 1.401(5) . . yes
C(36) C(37) 1.387(5) . . yes
C(37) C(38) 1.385(6) . . yes
C(38) C(39) 1.384(6) . . yes
C(39) C(40) 1.387(6) . . yes
C(41) C(42) 1.488(4) . . yes
C(42) C(43) 1.406(5) . . yes
C(42) C(47) 1.405(4) . . yes
C(43) C(44) 1.390(5) . . yes
C(44) C(45) 1.386(5) . . yes
C(45) C(46) 1.377(5) . . yes
C(46) C(47) 1.386(5) . . yes
C(48) C(49) 1.367(8) . . yes
C(48) C(53) 1.397(7) . . yes
C(48) C(54) 1.473(9) . . yes
C(49) C(50) 1.39(1) . . yes
C(50) C(51) 1.368(9) . . yes
C(51) C(52) 1.388(9) . . yes
C(52) C(53) 1.362(9) . . yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ti(1) O(2) 166.91(10) . . . yes
O(1) Ti(1) C(8) 83.9(1) . . . yes
O(1) Ti(1) C(34) 95.8(1) . . . yes
O(1) Ti(1) C(41) 90.3(1) . . . yes
O(2) Ti(1) C(8) 83.1(1) . . . yes
O(2) Ti(1) C(34) 92.3(1) . . . yes
O(2) Ti(1) C(41) 96.8(1) . . . yes
C(8) Ti(1) C(34) 124.3(1) . . . yes
C(8) Ti(1) C(41) 127.2(1) . . . yes
C(34) Ti(1) C(41) 108.5(1) . . . yes
Ti(1) O(1) C(1) 157.8(2) . . . yes
Ti(1) O(2) C(12) 158.0(2) . . . yes
C(7) N(1) C(8) 123.1(3) . . . yes
C(7) N(1) C(9) 125.4(3) . . . yes
C(8) N(1) C(9) 111.2(2) . . . yes
C(8) N(2) C(10) 111.0(3) . . . yes
C(8) N(2) C(11) 123.9(3) . . . yes
C(10) N(2) C(11) 125.1(3) . . . yes
O(1) C(1) C(2) 121.9(3) . . . yes
O(1) C(1) C(6) 118.6(3) . . . yes
C(2) C(1) C(6) 119.6(3) . . . yes
C(1) C(2) C(3) 117.1(3) . . . yes
C(1) C(2) C(18) 122.1(3) . . . yes
C(3) C(2) C(18) 120.8(3) . . . yes
C(2) C(3) C(4) 124.4(3) . . . yes
C(3) C(4) C(5) 116.7(3) . . . yes
C(3) C(4) C(22) 123.5(3) . . . yes
C(5) C(4) C(22) 119.7(3) . . . yes
C(4) C(5) C(6) 122.0(3) . . . yes
C(1) C(6) C(5) 120.2(3) . . . yes
C(1) C(6) C(7) 120.7(3) . . . yes
C(5) C(6) C(7) 118.7(3) . . . yes
N(1) C(7) C(6) 115.6(2) . . . yes
Ti(1) C(8) N(1) 127.0(2) . . . yes
Ti(1) C(8) N(2) 128.5(2) . . . yes
N(1) C(8) N(2) 104.5(3) . . . yes
N(1) C(9) C(10) 106.5(3) . . . yes
N(2) C(10) C(9) 106.8(3) . . . yes
N(2) C(11) C(13) 114.0(2) . . . yes
O(2) C(12) C(13) 119.0(3) . . . yes
O(2) C(12) C(17) 121.4(3) . . . yes
C(13) C(12) C(17) 119.6(3) . . . yes
C(11) C(13) C(12) 120.8(3) . . . yes
C(11) C(13) C(14) 119.2(3) . . . yes
C(12) C(13) C(14) 120.0(3) . . . yes
C(13) C(14) C(15) 122.3(3) . . . yes
C(14) C(15) C(16) 116.0(3) . . . yes
C(14) C(15) C(26) 124.1(3) . . . yes
C(16) C(15) C(26) 119.8(3) . . . yes
C(15) C(16) C(17) 124.4(3) . . . yes
C(12) C(17) C(16) 117.7(3) . . . yes
C(12) C(17) C(30) 121.9(3) . . . yes
C(16) C(17) C(30) 120.4(3) . . . yes
C(2) C(18) C(19) 112.7(3) . . . yes
C(2) C(18) C(20) 108.7(3) . . . yes
C(2) C(18) C(21) 111.1(3) . . . yes
C(19) C(18) C(20) 106.8(3) . . . yes
C(19) C(18) C(21) 107.1(3) . . . yes
C(20) C(18) C(21) 110.5(3) . . . yes
C(4) C(22) C(23) 108.7(3) . . . yes
C(4) C(22) C(24) 109.8(3) . . . yes
C(4) C(22) C(25) 112.7(3) . . . yes
C(23) C(22) C(24) 110.8(3) . . . yes
C(23) C(22) C(25) 108.4(3) . . . yes
C(24) C(22) C(25) 106.6(3) . . . yes
C(15) C(26) C(27) 108.8(3) . . . yes
C(15) C(26) C(28) 110.9(3) . . . yes
C(15) C(26) C(29) 111.0(3) . . . yes
C(27) C(26) C(28) 109.4(3) . . . yes
C(27) C(26) C(29) 109.1(3) . . . yes
C(28) C(26) C(29) 107.6(3) . . . yes
C(17) C(30) C(31) 107.5(3) . . . yes
C(17) C(30) C(32) 111.2(3) . . . yes
C(17) C(30) C(33) 112.6(3) . . . yes
C(31) C(30) C(32) 111.4(3) . . . yes
C(31) C(30) C(33) 107.6(3) . . . yes
C(32) C(30) C(33) 106.5(3) . . . yes
Ti(1) C(34) C(35) 109.3(2) . . . yes
C(34) C(35) C(36) 121.5(3) . . . yes
C(34) C(35) C(40) 121.4(3) . . . yes
C(36) C(35) C(40) 117.0(3) . . . yes
C(35) C(36) C(37) 121.3(3) . . . yes
C(36) C(37) C(38) 120.4(4) . . . yes
C(37) C(38) C(39) 119.5(4) . . . yes
C(38) C(39) C(40) 120.0(4) . . . yes
C(35) C(40) C(39) 121.7(3) . . . yes
Ti(1) C(41) C(42) 113.9(2) . . . yes
C(41) C(42) C(43) 122.0(3) . . . yes
C(41) C(42) C(47) 121.2(3) . . . yes
C(43) C(42) C(47) 116.7(3) . . . yes
C(42) C(43) C(44) 121.5(3) . . . yes
C(43) C(44) C(45) 120.5(3) . . . yes
C(44) C(45) C(46) 119.0(3) . . . yes
C(45) C(46) C(47) 121.0(3) . . . yes
C(42) C(47) C(46) 121.4(3) . . . yes
C(49) C(48) C(53) 117.8(5) . . . yes
C(49) C(48) C(54) 121.4(5) . . . yes
C(53) C(48) C(54) 120.9(5) . . . yes
C(48) C(49) C(50) 121.7(5) . . . yes
C(49) C(50) C(51) 120.5(6) . . . yes
C(50) C(51) C(52) 117.9(6) . . . yes
C(51) C(52) C(53) 121.8(5) . . . yes
C(48) C(53) C(52) 120.4(5) . . . yes
#------------------------------------------------------------------------------
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
Ti(1) O(1) C(1) C(2) 176.9(4) . . . . yes
Ti(1) O(1) C(1) C(6) -1.2(7) . . . . yes
Ti(1) O(2) C(12) C(13) 22.3(7) . . . . yes
Ti(1) O(2) C(12) C(17) -157.9(4) . . . . yes
Ti(1) C(8) N(1) C(7) -7.1(4) . . . . yes
Ti(1) C(8) N(1) C(9) 179.5(2) . . . . yes
Ti(1) C(8) N(2) C(10) -179.2(2) . . . . yes
Ti(1) C(8) N(2) C(11) 1.4(4) . . . . yes
Ti(1) C(34) C(35) C(36) 73.0(4) . . . . yes
Ti(1) C(34) C(35) C(40) -104.1(3) . . . . yes
Ti(1) C(41) C(42) C(43) 88.9(3) . . . . yes
Ti(1) C(41) C(42) C(47) -86.4(3) . . . . yes
O(1) Ti(1) O(2) C(12) 16.4(8) . . . . yes
O(1) Ti(1) C(8) N(1) -38.6(3) . . . . yes
O(1) Ti(1) C(8) N(2) 140.7(3) . . . . yes
O(1) Ti(1) C(34) C(35) -103.3(2) . . . . yes
O(1) Ti(1) C(41) C(42) 54.0(2) . . . . yes
O(1) C(1) C(2) C(3) -176.9(3) . . . . yes
O(1) C(1) C(2) C(18) 5.7(4) . . . . yes
O(1) C(1) C(6) C(5) 177.7(3) . . . . yes
O(1) C(1) C(6) C(7) 4.4(4) . . . . yes
O(2) Ti(1) O(1) C(1) 30.6(8) . . . . yes
O(2) Ti(1) C(8) N(1) 140.5(3) . . . . yes
O(2) Ti(1) C(8) N(2) -40.2(3) . . . . yes
O(2) Ti(1) C(34) C(35) 66.5(2) . . . . yes
O(2) Ti(1) C(41) C(42) -115.0(2) . . . . yes
O(2) C(12) C(13) C(11) 3.8(4) . . . . yes
O(2) C(12) C(13) C(14) -179.0(3) . . . . yes
O(2) C(12) C(17) C(16) 178.5(3) . . . . yes
O(2) C(12) C(17) C(30) 1.8(4) . . . . yes
N(1) C(7) C(6) C(1) -65.3(4) . . . . yes
N(1) C(7) C(6) C(5) 121.3(3) . . . . yes
N(1) C(8) Ti(1) C(34) -131.5(3) . . . . yes
N(1) C(8) Ti(1) C(41) 47.1(3) . . . . yes
N(1) C(8) N(2) C(10) 0.2(3) . . . . yes
N(1) C(8) N(2) C(11) -179.2(3) . . . . yes
N(1) C(9) C(10) N(2) 0.4(4) . . . . yes
N(2) C(8) Ti(1) C(34) 47.8(3) . . . . yes
N(2) C(8) Ti(1) C(41) -133.6(3) . . . . yes
N(2) C(8) N(1) C(7) 173.4(2) . . . . yes
N(2) C(8) N(1) C(9) 0.1(3) . . . . yes
N(2) C(11) C(13) C(12) -67.6(4) . . . . yes
N(2) C(11) C(13) C(14) 115.2(3) . . . . yes
C(1) O(1) Ti(1) C(8) 34.8(5) . . . . yes
C(1) O(1) Ti(1) C(34) 158.7(5) . . . . yes
C(1) O(1) Ti(1) C(41) -92.7(5) . . . . yes
C(1) C(2) C(3) C(4) -0.8(5) . . . . yes
C(1) C(2) C(18) C(19) 177.7(3) . . . . yes
C(1) C(2) C(18) C(20) 59.6(4) . . . . yes
C(1) C(2) C(18) C(21) -62.1(4) . . . . yes
C(1) C(6) C(5) C(4) -0.8(5) . . . . yes
C(2) C(1) C(6) C(5) -0.4(5) . . . . yes
C(2) C(1) C(6) C(7) -173.8(3) . . . . yes
C(2) C(3) C(4) C(5) -0.3(5) . . . . yes
C(2) C(3) C(4) C(22) 177.5(3) . . . . yes
C(3) C(2) C(1) C(6) 1.2(4) . . . . yes
C(3) C(2) C(18) C(19) 0.4(4) . . . . yes
C(3) C(2) C(18) C(20) -117.7(3) . . . . yes
C(3) C(2) C(18) C(21) 120.6(3) . . . . yes
C(3) C(4) C(5) C(6) 1.1(5) . . . . yes
C(3) C(4) C(22) C(23) -108.0(4) . . . . yes
C(3) C(4) C(22) C(24) 130.8(4) . . . . yes
C(3) C(4) C(22) C(25) 12.2(5) . . . . yes
C(4) C(3) C(2) C(18) 176.5(3) . . . . yes
C(4) C(5) C(6) C(7) 172.7(3) . . . . yes
C(5) C(4) C(22) C(23) 69.7(4) . . . . yes
C(5) C(4) C(22) C(24) -51.5(4) . . . . yes
C(5) C(4) C(22) C(25) -170.1(3) . . . . yes
C(6) C(1) C(2) C(18) -176.2(3) . . . . yes
C(6) C(5) C(4) C(22) -176.8(3) . . . . yes
C(6) C(7) N(1) C(8) 79.8(4) . . . . yes
C(6) C(7) N(1) C(9) -107.8(3) . . . . yes
C(7) N(1) C(9) C(10) -173.5(3) . . . . yes
C(8) Ti(1) O(2) C(12) 12.3(5) . . . . yes
C(8) Ti(1) C(34) C(35) -16.7(3) . . . . yes
C(8) Ti(1) C(41) C(42) -28.5(3) . . . . yes
C(8) N(1) C(9) C(10) -0.3(4) . . . . yes
C(8) N(2) C(10) C(9) -0.4(4) . . . . yes
C(8) N(2) C(11) C(13) 74.0(4) . . . . yes
C(9) C(10) N(2) C(11) 179.0(3) . . . . yes
C(10) N(2) C(11) C(13) -105.3(3) . . . . yes
C(11) C(13) C(12) C(17) -175.9(3) . . . . yes
C(11) C(13) C(14) C(15) 177.2(3) . . . . yes
C(12) O(2) Ti(1) C(34) -112.0(5) . . . . yes
C(12) O(2) Ti(1) C(41) 139.1(5) . . . . yes
C(12) C(13) C(14) C(15) 0.0(5) . . . . yes
C(12) C(17) C(16) C(15) 1.2(5) . . . . yes
C(12) C(17) C(30) C(31) 67.9(4) . . . . yes
C(12) C(17) C(30) C(32) -54.3(4) . . . . yes
C(12) C(17) C(30) C(33) -173.8(3) . . . . yes
C(13) C(12) C(17) C(16) -1.8(4) . . . . yes
C(13) C(12) C(17) C(30) -178.4(3) . . . . yes
C(13) C(14) C(15) C(16) -0.6(5) . . . . yes
C(13) C(14) C(15) C(26) 177.1(3) . . . . yes
C(14) C(13) C(12) C(17) 1.2(4) . . . . yes
C(14) C(15) C(16) C(17) -0.1(5) . . . . yes
C(14) C(15) C(26) C(27) -102.0(4) . . . . yes
C(14) C(15) C(26) C(28) 137.6(3) . . . . yes
C(14) C(15) C(26) C(29) 18.1(5) . . . . yes
C(15) C(16) C(17) C(30) 177.9(3) . . . . yes
C(16) C(15) C(26) C(27) 75.6(4) . . . . yes
C(16) C(15) C(26) C(28) -44.8(4) . . . . yes
C(16) C(15) C(26) C(29) -164.3(3) . . . . yes
C(16) C(17) C(30) C(31) -108.6(3) . . . . yes
C(16) C(17) C(30) C(32) 129.1(3) . . . . yes
C(16) C(17) C(30) C(33) 9.7(4) . . . . yes
C(17) C(16) C(15) C(26) -177.9(3) . . . . yes
C(34) Ti(1) C(41) C(42) 150.3(2) . . . . yes
C(34) C(35) C(36) C(37) -176.6(3) . . . . yes
C(34) C(35) C(40) C(39) 176.5(3) . . . . yes
C(35) C(34) Ti(1) C(41) 164.5(2) . . . . yes
C(35) C(36) C(37) C(38) -0.3(6) . . . . yes
C(35) C(40) C(39) C(38) 0.4(6) . . . . yes
C(36) C(35) C(40) C(39) -0.7(5) . . . . yes
C(36) C(37) C(38) C(39) 0.0(6) . . . . yes
C(37) C(36) C(35) C(40) 0.7(5) . . . . yes
C(37) C(38) C(39) C(40) 0.0(6) . . . . yes
C(41) C(42) C(43) C(44) -174.0(3) . . . . yes
C(41) C(42) C(47) C(46) 173.8(3) . . . . yes
C(42) C(43) C(44) C(45) -0.1(5) . . . . yes
C(42) C(47) C(46) C(45) 0.7(5) . . . . yes
C(43) C(42) C(47) C(46) -1.7(5) . . . . yes
C(43) C(44) C(45) C(46) -1.0(5) . . . . yes
C(44) C(43) C(42) C(47) 1.4(5) . . . . yes
C(44) C(45) C(46) C(47) 0.7(5) . . . . yes
C(48) C(49) C(50) C(51) 0.0(8) . . . . yes
C(48) C(53) C(52) C(51) -0.6(7) . . . . yes
C(49) C(48) C(53) C(52) 0.9(7) . . . . yes
C(49) C(50) C(51) C(52) 0.4(8) . . . . yes
C(50) C(49) C(48) C(53) -0.6(7) . . . . yes
C(50) C(49) C(48) C(54) 178.6(5) . . . . yes
C(50) C(51) C(52) C(53) -0.1(7) . . . . yes
C(52) C(53) C(48) C(54) -178.4(5) . . . . yes
C(52) C(53) C(48) C(54) -178.4(5) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N(1) C(44) 3.579(4) . 2_555 ?
C(10) C(45) 3.518(5) . 1_655 ?
C(10) C(46) 3.557(5) . 1_655 ?
C(15) C(39) 3.539(5) . 2_656 ?
C(16) C(39) 3.505(5) . 2_656 ?
C(32) C(32) 3.396(7) . 2_556 ?
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------