#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:14:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179100 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/62/4306285.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_4306285
loop_
_publ_author_name
'Karen J. Blackmore'
'Michael B. Sly'
'Mason R. Haneline'
'Joseph W. Ziller'
'Alan F. Heyduk'
_publ_section_title
;
Group IV Imino-Semiquinone Complexes Obtained by Oxidative Addition of
Halogens
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10522
_journal_page_last               10532
_journal_paper_doi               10.1021/ic801127r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C48 H82 N2 O5 Ti'
_chemical_formula_weight         815.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.249(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0935(15)
_cell_length_b                   19.650(2)
_cell_length_c                   19.141(2)
_cell_measurement_temperature    163(2)
_cell_volume                     4812.6(9)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46305
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.9386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.820
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+9.3893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                7017
_reflns_number_total             9845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801127r_si_002_3.cif
_cod_data_source_block           afh42
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4812.5(10)
_cod_database_code               4306285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.66276(4) 0.29526(3) 0.84416(3) 0.01848(14) Uani 1 1 d . . .
O1 O 0.73417(14) 0.22385(10) 0.90446(10) 0.0201(4) Uani 1 1 d . . .
O2 O 0.59077(14) 0.34503(10) 0.76134(10) 0.0200(4) Uani 1 1 d . . .
O3 O 0.75983(15) 0.26941(11) 0.76780(10) 0.0248(4) Uani 1 1 d . . .
O4 O 0.57129(15) 0.20657(10) 0.79659(11) 0.0261(5) Uani 1 1 d . . .
N1 N 0.78074(18) 0.34859(12) 0.90305(12) 0.0208(5) Uani 1 1 d . . .
N2 N 0.54226(18) 0.33234(12) 0.88169(12) 0.0221(5) Uani 1 1 d . . .
C1 C 0.8251(2) 0.23876(14) 0.95015(14) 0.0190(6) Uani 1 1 d . . .
C2 C 0.8867(2) 0.19060(14) 0.99436(14) 0.0195(6) Uani 1 1 d . . .
C3 C 0.9814(2) 0.21367(14) 1.03681(15) 0.0211(6) Uani 1 1 d . . .
H3A H 1.0239 0.1822 1.0677 0.025 Uiso 1 1 calc R . .
C4 C 1.0155(2) 0.28044(14) 1.03548(15) 0.0212(6) Uani 1 1 d . . .
C5 C 0.9517(2) 0.32708(15) 0.99138(15) 0.0229(6) Uani 1 1 d . . .
H5A H 0.9745 0.3729 0.9902 0.028 Uiso 1 1 calc R . .
C6 C 0.8552(2) 0.30828(14) 0.94889(14) 0.0205(6) Uani 1 1 d . . .
C7 C 0.8539(2) 0.11583(14) 0.99561(15) 0.0224(6) Uani 1 1 d . . .
C8 C 0.9294(3) 0.07418(16) 1.05214(18) 0.0334(7) Uani 1 1 d . . .
H8A H 0.9314 0.0935 1.0996 0.050 Uiso 1 1 calc R . .
H8B H 0.9995 0.0756 1.0418 0.050 Uiso 1 1 calc R . .
H8C H 0.9053 0.0269 1.0510 0.050 Uiso 1 1 calc R . .
C9 C 0.8530(2) 0.08341(15) 0.92250(16) 0.0274(6) Uani 1 1 d . . .
H9A H 0.8043 0.1083 0.8853 0.041 Uiso 1 1 calc R . .
H9B H 0.8308 0.0358 0.9229 0.041 Uiso 1 1 calc R . .
H9C H 0.9234 0.0855 0.9126 0.041 Uiso 1 1 calc R . .
C10 C 0.7447(2) 0.11048(15) 1.01288(16) 0.0268(6) Uani 1 1 d . . .
H10A H 0.6933 0.1325 0.9749 0.040 Uiso 1 1 calc R . .
H10B H 0.7449 0.1331 1.0585 0.040 Uiso 1 1 calc R . .
H10C H 0.7262 0.0624 1.0162 0.040 Uiso 1 1 calc R . .
C11 C 1.1210(2) 0.30469(16) 1.08061(16) 0.0265(6) Uani 1 1 d . . .
C12 C 1.1025(3) 0.36355(17) 1.12884(18) 0.0344(7) Uani 1 1 d . . .
H12A H 1.0597 0.3477 1.1618 0.052 Uiso 1 1 calc R . .
H12B H 1.0661 0.4006 1.0994 0.052 Uiso 1 1 calc R . .
H12C H 1.1697 0.3801 1.1562 0.052 Uiso 1 1 calc R . .
C13 C 1.1795(3) 0.24807(18) 1.1276(2) 0.0424(9) Uani 1 1 d . . .
H13A H 1.1364 0.2313 1.1601 0.064 Uiso 1 1 calc R . .
H13B H 1.2455 0.2660 1.1556 0.064 Uiso 1 1 calc R . .
H13C H 1.1940 0.2106 1.0973 0.064 Uiso 1 1 calc R . .
C14 C 1.1904(2) 0.33018(19) 1.03063(19) 0.0374(8) Uani 1 1 d . . .
H14A H 1.2572 0.3462 1.0592 0.056 Uiso 1 1 calc R . .
H14B H 1.1552 0.3677 1.0013 0.056 Uiso 1 1 calc R . .
H14C H 1.2031 0.2929 0.9995 0.056 Uiso 1 1 calc R . .
C15 C 0.4979(2) 0.37421(14) 0.76376(14) 0.0193(6) Uani 1 1 d . . .
C16 C 0.4351(2) 0.40861(14) 0.70586(15) 0.0210(6) Uani 1 1 d . . .
C17 C 0.3390(2) 0.43403(15) 0.71566(15) 0.0218(6) Uani 1 1 d . . .
H17A H 0.2953 0.4576 0.6774 0.026 Uiso 1 1 calc R . .
C18 C 0.3054(2) 0.42592(15) 0.77963(15) 0.0223(6) Uani 1 1 d . . .
C19 C 0.3698(2) 0.39237(15) 0.83592(15) 0.0234(6) Uani 1 1 d . . .
H19A H 0.3473 0.3868 0.8796 0.028 Uiso 1 1 calc R . .
C20 C 0.4673(2) 0.36644(14) 0.83004(15) 0.0210(6) Uani 1 1 d . . .
C21 C 0.4697(2) 0.41680(15) 0.63427(15) 0.0230(6) Uani 1 1 d . . .
C22 C 0.3924(3) 0.46031(17) 0.58070(16) 0.0325(7) Uani 1 1 d . . .
H22A H 0.3234 0.4387 0.5711 0.049 Uiso 1 1 calc R . .
H22B H 0.4171 0.4643 0.5360 0.049 Uiso 1 1 calc R . .
H22C H 0.3874 0.5057 0.6008 0.049 Uiso 1 1 calc R . .
C23 C 0.5768(2) 0.45223(16) 0.64594(17) 0.0292(7) Uani 1 1 d . . .
H23A H 0.6294 0.4240 0.6769 0.044 Uiso 1 1 calc R . .
H23B H 0.5727 0.4966 0.6686 0.044 Uiso 1 1 calc R . .
H23C H 0.5964 0.4587 0.5998 0.044 Uiso 1 1 calc R . .
C24 C 0.4751(2) 0.34675(16) 0.60030(16) 0.0289(7) Uani 1 1 d . . .
H24A H 0.5233 0.3175 0.6334 0.043 Uiso 1 1 calc R . .
H24B H 0.5000 0.3517 0.5558 0.043 Uiso 1 1 calc R . .
H24C H 0.4053 0.3261 0.5899 0.043 Uiso 1 1 calc R . .
C25 C 0.1986(2) 0.45396(17) 0.78742(16) 0.0288(7) Uani 1 1 d . . .
C26 C 0.1800(4) 0.4485(4) 0.8606(3) 0.115(3) Uani 1 1 d . . .
H26A H 0.1825 0.4005 0.8750 0.172 Uiso 1 1 calc R . .
H26B H 0.1111 0.4673 0.8619 0.172 Uiso 1 1 calc R . .
H26C H 0.2340 0.4739 0.8937 0.172 Uiso 1 1 calc R . .
C27 C 0.1142(3) 0.4287(4) 0.7306(3) 0.106(3) Uani 1 1 d . . .
H27A H 0.1022 0.3804 0.7386 0.160 Uiso 1 1 calc R . .
H27B H 0.1338 0.4344 0.6843 0.160 Uiso 1 1 calc R . .
H27C H 0.0502 0.4545 0.7308 0.160 Uiso 1 1 calc R . .
C28 C 0.1991(4) 0.5334(3) 0.7776(3) 0.0751(15) Uani 1 1 d . . .
H28A H 0.1324 0.5523 0.7841 0.113 Uiso 1 1 calc R . .
H28B H 0.2087 0.5443 0.7294 0.113 Uiso 1 1 calc R . .
H28C H 0.2564 0.5533 0.8131 0.113 Uiso 1 1 calc R . .
C29 C 0.8000(2) 0.42343(15) 0.90036(16) 0.0254(6) Uani 1 1 d . . .
C30 C 0.8147(3) 0.45654(17) 0.97496(18) 0.0358(8) Uani 1 1 d . . .
H30A H 0.7523 0.4486 0.9944 0.054 Uiso 1 1 calc R . .
H30B H 0.8255 0.5056 0.9709 0.054 Uiso 1 1 calc R . .
H30C H 0.8757 0.4365 1.0069 0.054 Uiso 1 1 calc R . .
C31 C 0.8928(3) 0.43645(17) 0.8644(2) 0.0365(8) Uani 1 1 d . . .
H31A H 0.8755 0.4199 0.8150 0.055 Uiso 1 1 calc R . .
H31B H 0.9546 0.4124 0.8908 0.055 Uiso 1 1 calc R . .
H31C H 0.9074 0.4854 0.8645 0.055 Uiso 1 1 calc R . .
C32 C 0.7052(3) 0.45861(16) 0.85342(19) 0.0344(7) Uani 1 1 d . . .
H32A H 0.6951 0.4414 0.8044 0.052 Uiso 1 1 calc R . .
H32B H 0.7172 0.5078 0.8536 0.052 Uiso 1 1 calc R . .
H32C H 0.6427 0.4491 0.8723 0.052 Uiso 1 1 calc R . .
C33 C 0.5219(2) 0.32702(17) 0.95586(15) 0.0297(7) Uani 1 1 d . . .
C34 C 0.5082(3) 0.3977(2) 0.98756(17) 0.0402(8) Uani 1 1 d . . .
H34A H 0.4512 0.4220 0.9559 0.060 Uiso 1 1 calc R . .
H34B H 0.5731 0.4237 0.9921 0.060 Uiso 1 1 calc R . .
H34C H 0.4915 0.3923 1.0348 0.060 Uiso 1 1 calc R . .
C35 C 0.4296(3) 0.2791(2) 0.9561(2) 0.0410(9) Uani 1 1 d . . .
H35A H 0.4466 0.2335 0.9413 0.061 Uiso 1 1 calc R . .
H35B H 0.3675 0.2962 0.9228 0.061 Uiso 1 1 calc R . .
H35C H 0.4157 0.2770 1.0044 0.061 Uiso 1 1 calc R . .
C36 C 0.6170(3) 0.2950(2) 1.00574(16) 0.0390(9) Uani 1 1 d . . .
H36A H 0.6276 0.2488 0.9894 0.059 Uiso 1 1 calc R . .
H36B H 0.6050 0.2933 1.0545 0.059 Uiso 1 1 calc R . .
H36C H 0.6793 0.3225 1.0051 0.059 Uiso 1 1 calc R . .
C37 C 0.8707(2) 0.25260(17) 0.78886(16) 0.0286(7) Uani 1 1 d . . .
H37A H 0.8805 0.2063 0.8095 0.034 Uiso 1 1 calc R . .
H37B H 0.9078 0.2856 0.8245 0.034 Uiso 1 1 calc R . .
C38 C 0.9104(2) 0.25664(19) 0.72035(17) 0.0347(8) Uani 1 1 d . . .
H38A H 0.9723 0.2272 0.7224 0.042 Uiso 1 1 calc R . .
H38B H 0.9283 0.3040 0.7099 0.042 Uiso 1 1 calc R . .
C39 C 0.8167(2) 0.23079(18) 0.66533(17) 0.0313(7) Uani 1 1 d . . .
H39A H 0.8199 0.2458 0.6165 0.038 Uiso 1 1 calc R . .
H39B H 0.8120 0.1805 0.6662 0.038 Uiso 1 1 calc R . .
C40 C 0.7262(2) 0.26376(17) 0.69040(15) 0.0278(7) Uani 1 1 d . . .
H40A H 0.7110 0.3093 0.6685 0.033 Uiso 1 1 calc R . .
H40B H 0.6626 0.2353 0.6775 0.033 Uiso 1 1 calc R . .
C41 C 0.6124(2) 0.13902(16) 0.78899(17) 0.0301(7) Uani 1 1 d . . .
H41A H 0.6175 0.1125 0.8336 0.036 Uiso 1 1 calc R . .
H41B H 0.6825 0.1417 0.7775 0.036 Uiso 1 1 calc R . .
C42 C 0.5346(3) 0.10657(18) 0.7280(2) 0.0395(8) Uani 1 1 d . . .
H42A H 0.5342 0.0564 0.7327 0.047 Uiso 1 1 calc R . .
H42B H 0.5498 0.1188 0.6811 0.047 Uiso 1 1 calc R . .
C43 C 0.4318(3) 0.13743(19) 0.7374(2) 0.0468(10) Uani 1 1 d . . .
H43A H 0.3789 0.1365 0.6920 0.056 Uiso 1 1 calc R . .
H43B H 0.4040 0.1129 0.7746 0.056 Uiso 1 1 calc R . .
C44 C 0.4611(2) 0.20926(17) 0.76021(19) 0.0346(8) Uani 1 1 d . . .
H44A H 0.4514 0.2398 0.7182 0.041 Uiso 1 1 calc R . .
H44B H 0.4176 0.2261 0.7930 0.041 Uiso 1 1 calc R . .
O5 O 1.0766(3) 0.1441(2) 0.8211(2) 0.0923(13) Uani 1 1 d . . .
C45 C 1.1184(4) 0.1869(3) 0.8796(3) 0.0669(13) Uani 1 1 d . . .
H45A H 1.0619 0.2053 0.9012 0.080 Uiso 1 1 calc R . .
H45B H 1.1571 0.2253 0.8640 0.080 Uiso 1 1 calc R . .
C46 C 1.1907(4) 0.1428(3) 0.9321(3) 0.0650(12) Uani 1 1 d . . .
H46A H 1.2483 0.1700 0.9609 0.078 Uiso 1 1 calc R . .
H46B H 1.1527 0.1194 0.9647 0.078 Uiso 1 1 calc R . .
C47 C 1.2310(4) 0.0935(3) 0.8860(3) 0.0785(16) Uani 1 1 d . . .
H47A H 1.2512 0.0501 0.9114 0.094 Uiso 1 1 calc R . .
H47B H 1.2917 0.1121 0.8692 0.094 Uiso 1 1 calc R . .
C48 C 1.1378(6) 0.0841(3) 0.8248(3) 0.107(2) Uani 1 1 d . . .
H48A H 1.1612 0.0772 0.7794 0.129 Uiso 1 1 calc R . .
H48B H 1.0965 0.0440 0.8334 0.129 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 161.98(8) . . ?
O1 Ti1 N1 79.97(9) . . ?
O2 Ti1 N1 112.39(9) . . ?
O1 Ti1 N2 111.63(9) . . ?
O2 Ti1 N2 79.96(9) . . ?
N1 Ti1 N2 100.36(10) . . ?
O1 Ti1 O3 87.39(8) . . ?
O2 Ti1 O3 79.68(8) . . ?
N1 Ti1 O3 90.54(9) . . ?
N2 Ti1 O3 159.35(9) . . ?
O1 Ti1 O4 79.83(8) . . ?
O2 Ti1 O4 86.18(8) . . ?
N1 Ti1 O4 159.10(9) . . ?
N2 Ti1 O4 92.03(9) . . ?
O3 Ti1 O4 83.23(8) . . ?
C1 O1 Ti1 118.57(17) . . ?
C15 O2 Ti1 118.18(16) . . ?
C40 O3 C37 109.4(2) . . ?
C40 O3 Ti1 127.09(16) . . ?
C37 O3 Ti1 123.51(17) . . ?
C41 O4 C44 109.5(2) . . ?
C41 O4 Ti1 125.83(17) . . ?
C44 O4 Ti1 124.30(18) . . ?
C6 N1 C29 118.4(2) . . ?
C6 N1 Ti1 113.91(18) . . ?
C29 N1 Ti1 127.63(18) . . ?
C20 N2 C33 117.4(2) . . ?
C20 N2 Ti1 113.96(17) . . ?
C33 N2 Ti1 128.63(18) . . ?
O1 C1 C2 123.9(2) . . ?
O1 C1 C6 114.0(2) . . ?
C2 C1 C6 122.1(2) . . ?
C1 C2 C3 117.0(3) . . ?
C1 C2 C7 121.9(2) . . ?
C3 C2 C7 121.0(2) . . ?
C4 C3 C2 122.8(3) . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C11 122.4(3) . . ?
C5 C4 C11 119.1(3) . . ?
C4 C5 C6 121.9(3) . . ?
C5 C6 N1 129.3(3) . . ?
C5 C6 C1 117.5(3) . . ?
N1 C6 C1 113.1(2) . . ?
C2 C7 C9 109.4(2) . . ?
C2 C7 C8 112.4(2) . . ?
C9 C7 C8 107.5(2) . . ?
C2 C7 C10 110.2(2) . . ?
C9 C7 C10 109.9(2) . . ?
C8 C7 C10 107.5(2) . . ?
C13 C11 C12 108.6(3) . . ?
C13 C11 C14 108.4(3) . . ?
C12 C11 C14 108.6(3) . . ?
C13 C11 C4 112.5(2) . . ?
C12 C11 C4 109.5(2) . . ?
C14 C11 C4 109.3(2) . . ?
O2 C15 C16 123.8(2) . . ?
O2 C15 C20 114.3(2) . . ?
C16 C15 C20 121.9(2) . . ?
C17 C16 C15 117.2(2) . . ?
C17 C16 C21 121.5(2) . . ?
C15 C16 C21 121.3(2) . . ?
C18 C17 C16 122.4(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C25 120.7(3) . . ?
C17 C18 C25 120.4(3) . . ?
C18 C19 C20 121.7(3) . . ?
C19 C20 N2 128.9(3) . . ?
C19 C20 C15 117.9(2) . . ?
N2 C20 C15 113.2(2) . . ?
C24 C21 C22 107.4(2) . . ?
C24 C21 C23 110.2(2) . . ?
C22 C21 C23 107.2(3) . . ?
C24 C21 C16 109.4(2) . . ?
C22 C21 C16 112.0(2) . . ?
C23 C21 C16 110.4(2) . . ?
C27 C25 C26 115.5(4) . . ?
C27 C25 C18 111.4(3) . . ?
C26 C25 C18 113.7(3) . . ?
C27 C25 C28 105.6(4) . . ?
C26 C25 C28 101.0(4) . . ?
C18 C25 C28 108.5(3) . . ?
N1 C29 C32 110.0(2) . . ?
N1 C29 C31 109.5(2) . . ?
C32 C29 C31 106.3(3) . . ?
N1 C29 C30 111.8(2) . . ?
C32 C29 C30 106.2(3) . . ?
C31 C29 C30 112.8(3) . . ?
N2 C33 C35 110.1(3) . . ?
N2 C33 C36 109.4(2) . . ?
C35 C33 C36 106.4(3) . . ?
N2 C33 C34 111.6(3) . . ?
C35 C33 C34 113.2(3) . . ?
C36 C33 C34 105.8(3) . . ?
O3 C37 C38 104.7(2) . . ?
C37 C38 C39 102.0(2) . . ?
C40 C39 C38 102.0(3) . . ?
O3 C40 C39 105.5(2) . . ?
O4 C41 C42 105.0(2) . . ?
C41 C42 C43 102.0(3) . . ?
C44 C43 C42 103.4(3) . . ?
O4 C44 C43 105.6(3) . . ?
C45 O5 C48 109.6(4) . . ?
O5 C45 C46 105.7(4) . . ?
C47 C46 C45 103.4(4) . . ?
C46 C47 C48 102.2(4) . . ?
O5 C48 C47 107.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.9281(19) . ?
Ti1 O2 1.9297(19) . ?
Ti1 N1 2.004(2) . ?
Ti1 N2 2.004(2) . ?
Ti1 O3 2.190(2) . ?
Ti1 O4 2.200(2) . ?
O1 C1 1.352(3) . ?
O2 C15 1.354(3) . ?
O3 C40 1.457(3) . ?
O3 C37 1.460(3) . ?
O4 C41 1.451(4) . ?
O4 C44 1.463(3) . ?
N1 C6 1.409(4) . ?
N1 C29 1.495(4) . ?
N2 C20 1.406(3) . ?
N2 C33 1.503(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.406(4) . ?
C2 C7 1.532(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.396(4) . ?
C4 C11 1.542(4) . ?
C5 C6 1.399(4) . ?
C7 C9 1.535(4) . ?
C7 C8 1.537(4) . ?
C7 C10 1.539(4) . ?
C11 C13 1.530(4) . ?
C11 C12 1.531(4) . ?
C11 C14 1.536(4) . ?
C15 C16 1.405(4) . ?
C15 C20 1.417(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.540(4) . ?
C17 C18 1.396(4) . ?
C18 C19 1.386(4) . ?
C18 C25 1.539(4) . ?
C19 C20 1.401(4) . ?
C21 C24 1.531(4) . ?
C21 C22 1.538(4) . ?
C21 C23 1.539(4) . ?
C25 C27 1.463(6) . ?
C25 C26 1.476(6) . ?
C25 C28 1.573(6) . ?
C29 C32 1.534(4) . ?
C29 C31 1.540(4) . ?
C29 C30 1.544(4) . ?
C33 C35 1.533(5) . ?
C33 C36 1.535(4) . ?
C33 C34 1.541(5) . ?
C37 C38 1.511(4) . ?
C38 C39 1.524(5) . ?
C39 C40 1.515(4) . ?
C41 C42 1.517(4) . ?
C42 C43 1.521(5) . ?
C43 C44 1.503(5) . ?
O5 C45 1.414(6) . ?
O5 C48 1.418(7) . ?
C45 C46 1.501(6) . ?
C46 C47 1.481(7) . ?
C47 C48 1.513(8) . ?
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
O2 Ti1 O1 C1 130.5(3) . . . . ?
N1 Ti1 O1 C1 -4.44(18) . . . . ?
N2 Ti1 O1 C1 -101.70(19) . . . . ?
O3 Ti1 O1 C1 86.57(18) . . . . ?
O4 Ti1 O1 C1 170.16(19) . . . . ?
O1 Ti1 O2 C15 126.9(3) . . . . ?
N1 Ti1 O2 C15 -102.04(19) . . . . ?
N2 Ti1 O2 C15 -4.89(19) . . . . ?
O3 Ti1 O2 C15 171.7(2) . . . . ?
O4 Ti1 O2 C15 87.86(19) . . . . ?
O1 Ti1 O3 C40 137.1(2) . . . . ?
O2 Ti1 O3 C40 -30.3(2) . . . . ?
N1 Ti1 O3 C40 -142.9(2) . . . . ?
N2 Ti1 O3 C40 -20.6(4) . . . . ?
O4 Ti1 O3 C40 57.1(2) . . . . ?
O1 Ti1 O3 C37 -40.6(2) . . . . ?
O2 Ti1 O3 C37 152.0(2) . . . . ?
N1 Ti1 O3 C37 39.3(2) . . . . ?
N2 Ti1 O3 C37 161.7(3) . . . . ?
O4 Ti1 O3 C37 -120.7(2) . . . . ?
O1 Ti1 O4 C41 -36.0(2) . . . . ?
O2 Ti1 O4 C41 132.6(2) . . . . ?
N1 Ti1 O4 C41 -21.0(4) . . . . ?
N2 Ti1 O4 C41 -147.6(2) . . . . ?
O3 Ti1 O4 C41 52.5(2) . . . . ?
O1 Ti1 O4 C44 151.5(2) . . . . ?
O2 Ti1 O4 C44 -39.9(2) . . . . ?
N1 Ti1 O4 C44 166.5(3) . . . . ?
N2 Ti1 O4 C44 39.9(2) . . . . ?
O3 Ti1 O4 C44 -120.0(2) . . . . ?
O1 Ti1 N1 C6 6.16(18) . . . . ?
O2 Ti1 N1 C6 -160.15(17) . . . . ?
N2 Ti1 N1 C6 116.53(19) . . . . ?
O3 Ti1 N1 C6 -81.10(19) . . . . ?
O4 Ti1 N1 C6 -8.9(4) . . . . ?
O1 Ti1 N1 C29 -177.4(2) . . . . ?
O2 Ti1 N1 C29 16.3(3) . . . . ?
N2 Ti1 N1 C29 -67.0(2) . . . . ?
O3 Ti1 N1 C29 95.3(2) . . . . ?
O4 Ti1 N1 C29 167.5(2) . . . . ?
O1 Ti1 N2 C20 -159.44(18) . . . . ?
O2 Ti1 N2 C20 6.18(19) . . . . ?
N1 Ti1 N2 C20 117.3(2) . . . . ?
O3 Ti1 N2 C20 -3.5(4) . . . . ?
O4 Ti1 N2 C20 -79.6(2) . . . . ?
O1 Ti1 N2 C33 19.2(3) . . . . ?
O2 Ti1 N2 C33 -175.1(3) . . . . ?
N1 Ti1 N2 C33 -64.0(3) . . . . ?
O3 Ti1 N2 C33 175.2(2) . . . . ?
O4 Ti1 N2 C33 99.1(3) . . . . ?
Ti1 O1 C1 C2 -177.0(2) . . . . ?
Ti1 O1 C1 C6 1.8(3) . . . . ?
O1 C1 C2 C3 177.5(2) . . . . ?
C6 C1 C2 C3 -1.3(4) . . . . ?
O1 C1 C2 C7 -1.3(4) . . . . ?
C6 C1 C2 C7 179.9(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C7 C2 C3 C4 177.9(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C3 C4 C11 -178.2(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C11 C4 C5 C6 179.8(3) . . . . ?
C4 C5 C6 N1 178.4(3) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C29 N1 C6 C5 -4.2(4) . . . . ?
Ti1 N1 C6 C5 172.6(2) . . . . ?
C29 N1 C6 C1 176.3(2) . . . . ?
Ti1 N1 C6 C1 -6.9(3) . . . . ?
O1 C1 C6 C5 -176.1(2) . . . . ?
C2 C1 C6 C5 2.7(4) . . . . ?
O1 C1 C6 N1 3.5(3) . . . . ?
C2 C1 C6 N1 -177.7(2) . . . . ?
C1 C2 C7 C9 65.1(3) . . . . ?
C3 C2 C7 C9 -113.7(3) . . . . ?
C1 C2 C7 C8 -175.6(3) . . . . ?
C3 C2 C7 C8 5.6(4) . . . . ?
C1 C2 C7 C10 -55.8(3) . . . . ?
C3 C2 C7 C10 125.5(3) . . . . ?
C3 C4 C11 C13 -2.1(4) . . . . ?
C5 C4 C11 C13 178.1(3) . . . . ?
C3 C4 C11 C12 -122.9(3) . . . . ?
C5 C4 C11 C12 57.4(4) . . . . ?
C3 C4 C11 C14 118.3(3) . . . . ?
C5 C4 C11 C14 -61.5(4) . . . . ?
Ti1 O2 C15 C16 -176.4(2) . . . . ?
Ti1 O2 C15 C20 2.6(3) . . . . ?
O2 C15 C16 C17 177.7(3) . . . . ?
C20 C15 C16 C17 -1.3(4) . . . . ?
O2 C15 C16 C21 -1.2(4) . . . . ?
C20 C15 C16 C21 179.8(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C21 C16 C17 C18 178.7(3) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C16 C17 C18 C25 -179.2(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C25 C18 C19 C20 -180.0(3) . . . . ?
C18 C19 C20 N2 179.0(3) . . . . ?
C18 C19 C20 C15 -1.3(4) . . . . ?
C33 N2 C20 C19 -5.7(4) . . . . ?
Ti1 N2 C20 C19 173.2(3) . . . . ?
C33 N2 C20 C15 174.6(3) . . . . ?
Ti1 N2 C20 C15 -6.6(3) . . . . ?
O2 C15 C20 C19 -177.0(2) . . . . ?
C16 C15 C20 C19 2.0(4) . . . . ?
O2 C15 C20 N2 2.7(4) . . . . ?
C16 C15 C20 N2 -178.2(3) . . . . ?
C17 C16 C21 C24 -114.0(3) . . . . ?
C15 C16 C21 C24 64.9(3) . . . . ?
C17 C16 C21 C22 5.1(4) . . . . ?
C15 C16 C21 C22 -176.0(3) . . . . ?
C17 C16 C21 C23 124.5(3) . . . . ?
C15 C16 C21 C23 -56.6(3) . . . . ?
C19 C18 C25 C27 -125.9(5) . . . . ?
C17 C18 C25 C27 54.2(5) . . . . ?
C19 C18 C25 C26 6.7(6) . . . . ?
C17 C18 C25 C26 -173.2(5) . . . . ?
C19 C18 C25 C28 118.2(4) . . . . ?
C17 C18 C25 C28 -61.6(4) . . . . ?
C6 N1 C29 C32 -174.3(2) . . . . ?
Ti1 N1 C29 C32 9.4(3) . . . . ?
C6 N1 C29 C31 69.2(3) . . . . ?
Ti1 N1 C29 C31 -107.1(3) . . . . ?
C6 N1 C29 C30 -56.6(3) . . . . ?
Ti1 N1 C29 C30 127.1(2) . . . . ?
C20 N2 C33 C35 69.2(3) . . . . ?
Ti1 N2 C33 C35 -109.4(3) . . . . ?
C20 N2 C33 C36 -174.2(3) . . . . ?
Ti1 N2 C33 C36 7.2(4) . . . . ?
C20 N2 C33 C34 -57.4(3) . . . . ?
Ti1 N2 C33 C34 123.9(3) . . . . ?
C40 O3 C37 C38 16.2(3) . . . . ?
Ti1 O3 C37 C38 -165.7(2) . . . . ?
O3 C37 C38 C39 -35.0(3) . . . . ?
C37 C38 C39 C40 40.2(3) . . . . ?
C37 O3 C40 C39 9.6(3) . . . . ?
Ti1 O3 C40 C39 -168.45(19) . . . . ?
C38 C39 C40 O3 -31.0(3) . . . . ?
C44 O4 C41 C42 17.1(3) . . . . ?
Ti1 O4 C41 C42 -156.4(2) . . . . ?
O4 C41 C42 C43 -33.7(3) . . . . ?
C41 C42 C43 C44 37.6(4) . . . . ?
C41 O4 C44 C43 7.0(4) . . . . ?
Ti1 O4 C44 C43 -179.5(2) . . . . ?
C42 C43 C44 O4 -28.0(4) . . . . ?
C48 O5 C45 C46 -15.9(6) . . . . ?
O5 C45 C46 C47 31.7(6) . . . . ?
C45 C46 C47 C48 -34.0(6) . . . . ?
C45 O5 C48 C47 -6.0(7) . . . . ?
C46 C47 C48 O5 25.4(6) . . . . ?
