#------------------------------------------------------------------------------
#$Date: 2016-02-26 11:53:08 +0200 (Fri, 26 Feb 2016) $
#$Revision: 176999 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/38/7103878.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_7103878
loop_
_publ_author_name
'Aihara, Hidenori'
'Matsuo, Tsukasa'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Titanium N-heterocyclic carbene complexes incorporating an
 imidazolium-linked bis(phenol).
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2204
_journal_page_last               2205
_journal_paper_doi               10.1039/b305745c
_journal_year                    2003
_chemical_formula_moiety         'C54 H68 N2 O2 Ti '
_chemical_formula_sum            'C54 H68 N2 O2 Ti'
_chemical_formula_weight         825.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2003-05-17
_audit_creation_method           'by CrystalStructure v3.10'
_cell_angle_alpha                90
_cell_angle_beta                 93.045(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.858(4)
_cell_length_b                   33.50(1)
_cell_length_c                   14.289(6)
_cell_measurement_reflns_used    7206
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4711(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9822
_diffrn_measured_fraction_theta_max 0.9837
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37519
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.62
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10646
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                5995
_reflns_number_total             0
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b305745c.txt
_cod_data_source_block           Ti(L)(CH2Ph)2
_cod_original_formula_sum        'C54 H68 N2 O2 Ti '
_cod_database_code               7103878
_cod_duplicate_entry             7113837
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
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_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)
;
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_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_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 ?
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
