#------------------------------------------------------------------------------
#$Date: 2017-01-05 01:28:31 +0200 (Thu, 05 Jan 2017) $
#$Revision: 189853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/99/7009970.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_7009970
loop_
_publ_author_name
'Woodman, Paul R.'
'Alcock, Nathaniel W.'
'Munslow, Ian J.'
'Sanders, Christopher J.'
'Scott, Peter'
_publ_section_title
;
 Chiral N2O2 Schiff-base complexes of titanium with a biaryl backbone:
 highly diastereoselective migratory insertion of alkyl at imine
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3340
_journal_paper_doi               10.1039/b004865h
_journal_year                    2000
_chemical_formula_sum            'C58 H68 N2 O2 Ti'
_chemical_formula_weight         873.04
_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           shelxl-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7558(10)
_cell_length_b                   10.2159(5)
_cell_length_c                   26.3957(13)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.50
_cell_volume                     5251.3(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'siemens xscans'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'siemens smart diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20157
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.927989
_exptl_absorpt_correction_T_min  0.639356
_exptl_absorpt_correction_type   sadabs
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1005
_refine_ls_shift/su_max          0.108
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1662P)²+3.1181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2960
_reflns_number_gt                3831
_reflns_number_total             6819
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            b004865h.txt
_cod_data_source_block           pwn
_cod_depositor_comments
;
 Changing the capitalization of _atom_type_symbol data item
 values and updating the _chemical_formula_sum data item value.

 Antanas Vaitkus,
 2017-01-05
;
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_original_formula_sum        'c58 h68 n2 o2 ti'
_cod_database_code               7009970
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 0.30467(7) 0.79815(13) 0.15358(5) 0.0269(4) Uani 1 1 d . . .
O1 O 0.3111(3) 0.7174(5) 0.09003(17) 0.0322(13) Uani 1 1 d . . .
O2 O 0.2562(2) 0.9525(5) 0.13243(18) 0.0307(13) Uani 1 1 d . . .
N1 N 0.3479(3) 0.6036(6) 0.1825(2) 0.0266(15) Uani 1 1 d . . .
N2 N 0.2455(3) 0.7671(6) 0.2011(2) 0.0277(15) Uani 1 1 d . . .
C1 C 0.3391(4) 0.6133(7) 0.0692(3) 0.0308(19) Uani 1 1 d . . .
C2 C 0.3326(4) 0.6010(7) 0.0151(3) 0.033(2) Uani 1 1 d . . .
C3 C 0.3621(4) 0.4908(8) -0.0021(3) 0.039(2) Uani 1 1 d . . .
H3A H 0.3573 0.4798 -0.0382 0.047 Uiso 1 1 calc R . .
C4 C 0.3984(4) 0.3930(7) 0.0287(3) 0.033(2) Uani 1 1 d . . .
C5 C 0.4022(4) 0.4091(7) 0.0802(3) 0.036(2) Uani 1 1 d . . .
H5A H 0.4260 0.3457 0.1028 0.044 Uiso 1 1 calc R . .
C6 C 0.3718(4) 0.5173(7) 0.1012(3) 0.0275(18) Uani 1 1 d . . .
C7 C 0.2946(5) 0.7027(8) -0.0212(3) 0.049(2) Uani 1 1 d . . .
C8 C 0.3293(5) 0.8373(8) -0.0108(3) 0.054(3) Uani 1 1 d . . .
H8A H 0.3061 0.9014 -0.0354 0.081 Uiso 1 1 calc R . .
H8B H 0.3777 0.8307 -0.0147 0.081 Uiso 1 1 calc R . .
H8C H 0.3262 0.8654 0.0242 0.081 Uiso 1 1 calc R . .
C9 C 0.2194(5) 0.7084(9) -0.0151(4) 0.065(3) Uani 1 1 d . . .
H9A H 0.1957 0.7751 -0.0383 0.097 Uiso 1 1 calc R . .
H9B H 0.2161 0.7309 0.0205 0.097 Uiso 1 1 calc R . .
H9C H 0.1980 0.6230 -0.0237 0.097 Uiso 1 1 calc R . .
C10 C 0.2957(7) 0.6691(9) -0.0774(3) 0.091(4) Uani 1 1 d . . .
H10A H 0.2730 0.7389 -0.0994 0.137 Uiso 1 1 calc R . .
H10B H 0.2714 0.5863 -0.0860 0.137 Uiso 1 1 calc R . .
H10C H 0.3434 0.6605 -0.0828 0.137 Uiso 1 1 calc R . .
C11 C 0.4286(5) 0.2748(8) 0.0043(3) 0.045(2) Uani 1 1 d . . .
C12 C 0.4709(6) 0.3174(9) -0.0350(4) 0.078(3) Uani 1 1 d . . .
H12A H 0.4429 0.3726 -0.0608 0.116 Uiso 1 1 calc R . .
H12B H 0.4866 0.2402 -0.0518 0.116 Uiso 1 1 calc R . .
H12C H 0.5107 0.3673 -0.0181 0.116 Uiso 1 1 calc R . .
C13 C 0.3702(5) 0.1869(9) -0.0224(4) 0.072(3) Uani 1 1 d . . .
H13A H 0.3416 0.2363 -0.0498 0.108 Uiso 1 1 calc R . .
H13B H 0.3420 0.1580 0.0027 0.108 Uiso 1 1 calc R . .
H13C H 0.3896 0.1104 -0.0371 0.108 Uiso 1 1 calc R . .
C14 C 0.4734(6) 0.1904(10) 0.0458(3) 0.077(3) Uani 1 1 d . . .
H14A H 0.4933 0.1174 0.0292 0.115 Uiso 1 1 calc R . .
H14B H 0.4449 0.1561 0.0697 0.115 Uiso 1 1 calc R . .
H14C H 0.5103 0.2444 0.0646 0.115 Uiso 1 1 calc R . .
C15 C 0.3742(4) 0.5171(7) 0.1561(3) 0.0292(19) Uani 1 1 d . . .
H15A H 0.3975 0.4461 0.1746 0.035 Uiso 1 1 calc R . .
C16 C 0.3555(4) 0.5759(7) 0.2371(3) 0.0259(18) Uani 1 1 d . . .
C17 C 0.4193(4) 0.5794(7) 0.2666(3) 0.0319(19) Uani 1 1 d . . .
H17A H 0.4588 0.5964 0.2515 0.038 Uiso 1 1 calc R . .
C18 C 0.4253(4) 0.5574(7) 0.3194(3) 0.036(2) Uani 1 1 d . . .
H18A H 0.4693 0.5582 0.3404 0.043 Uiso 1 1 calc R . .
C19 C 0.3680(4) 0.5346(7) 0.3408(3) 0.035(2) Uani 1 1 d . . .
H19A H 0.3728 0.5225 0.3769 0.042 Uiso 1 1 calc R . .
C20 C 0.3023(4) 0.5286(7) 0.3107(3) 0.0317(19) Uani 1 1 d . . .
C21 C 0.2953(4) 0.5479(6) 0.2571(3) 0.0245(18) Uani 1 1 d . . .
C22 C 0.2413(4) 0.5096(8) 0.3365(3) 0.039(2) Uani 1 1 d . . .
H22A H 0.2159 0.4317 0.3224 0.058 Uiso 1 1 calc R . .
H22B H 0.2114 0.5865 0.3305 0.058 Uiso 1 1 calc R . .
H22C H 0.2565 0.4981 0.3735 0.058 Uiso 1 1 calc R . .
C23 C 0.2280(4) 0.5408(7) 0.2231(3) 0.0287(19) Uani 1 1 d . . .
C24 C 0.1897(4) 0.4230(7) 0.2143(3) 0.0312(19) Uani 1 1 d . . .
C25 C 0.1253(4) 0.4292(8) 0.1830(3) 0.044(2) Uani 1 1 d . . .
H25A H 0.0993 0.3508 0.1767 0.053 Uiso 1 1 calc R . .
C26 C 0.0979(5) 0.5424(9) 0.1609(3) 0.052(2) Uani 1 1 d . . .
H26A H 0.0528 0.5431 0.1416 0.062 Uiso 1 1 calc R . .
C27 C 0.1367(4) 0.6565(8) 0.1669(3) 0.041(2) Uani 1 1 d . . .
H27A H 0.1192 0.7349 0.1503 0.049 Uiso 1 1 calc R . .
C28 C 0.2013(4) 0.6552(7) 0.1974(3) 0.0301(19) Uani 1 1 d . . .
C29 C 0.2166(5) 0.2935(7) 0.2358(3) 0.049(2) Uani 1 1 d . . .
H29A H 0.2614 0.3061 0.2576 0.074 Uiso 1 1 calc R . .
H29B H 0.2216 0.2341 0.2075 0.074 Uiso 1 1 calc R . .
H29C H 0.1844 0.2557 0.2562 0.074 Uiso 1 1 calc R . .
C30 C 0.2225(4) 0.8887(7) 0.2255(3) 0.0295(19) Uani 1 1 d . . .
H30A H 0.2642 0.9455 0.2336 0.035 Uiso 1 1 calc R . .
C31 C 0.1726(4) 0.9631(7) 0.1874(3) 0.0292(19) Uani 1 1 d . . .
C32 C 0.1071(4) 0.9922(7) 0.1950(3) 0.036(2) Uani 1 1 d . . .
H32A H 0.0928 0.9647 0.2259 0.043 Uiso 1 1 calc R . .
C33 C 0.0603(4) 1.0623(7) 0.1579(3) 0.038(2) Uani 1 1 d . . .
C34 C 0.0868(4) 1.1107(8) 0.1159(3) 0.040(2) Uani 1 1 d . . .
H34A H 0.0577 1.1636 0.0919 0.048 Uiso 1 1 calc R . .
C35 C 0.1540(4) 1.0862(7) 0.1067(3) 0.034(2) Uani 1 1 d . . .
C36 C 0.1947(4) 1.0022(7) 0.1413(3) 0.0282(19) Uani 1 1 d . . .
C37 C -0.0140(4) 1.0791(9) 0.1649(4) 0.052(3) Uani 1 1 d . . .
C38 C -0.0174(6) 1.1392(14) 0.2170(4) 0.101(4) Uani 1 1 d . . .
H38A H 0.0078 1.2223 0.2204 0.152 Uiso 1 1 calc R . .
H38B H 0.0033 1.0791 0.2442 0.152 Uiso 1 1 calc R . .
H38C H -0.0655 1.1550 0.2201 0.152 Uiso 1 1 calc R . .
C39 C -0.0541(5) 1.1678(12) 0.1249(4) 0.088(4) Uani 1 1 d . . .
H39A H -0.0313 1.2532 0.1257 0.132 Uiso 1 1 calc R . .
H39B H -0.1007 1.1794 0.1322 0.132 Uiso 1 1 calc R . .
H39C H -0.0563 1.1285 0.0908 0.132 Uiso 1 1 calc R . .
C40 C -0.0473(5) 0.9453(11) 0.1618(7) 0.128(6) Uani 1 1 d . . .
H40A H -0.0476 0.9084 0.1275 0.193 Uiso 1 1 calc R . .
H40B H -0.0946 0.9533 0.1681 0.193 Uiso 1 1 calc R . .
H40C H -0.0213 0.8876 0.1876 0.193 Uiso 1 1 calc R . .
C41 C 0.1804(4) 1.1518(8) 0.0622(3) 0.046(2) Uani 1 1 d . . .
C42 C 0.1312(5) 1.2543(9) 0.0345(4) 0.065(3) Uani 1 1 d . . .
H42A H 0.0888 1.2114 0.0180 0.098 Uiso 1 1 calc R . .
H42B H 0.1528 1.2985 0.0084 0.098 Uiso 1 1 calc R . .
H42C H 0.1203 1.3188 0.0595 0.098 Uiso 1 1 calc R . .
C43 C 0.2487(5) 1.2233(9) 0.0827(4) 0.063(3) Uani 1 1 d . . .
H43A H 0.2819 1.1605 0.1006 0.095 Uiso 1 1 calc R . .
H43B H 0.2403 1.2924 0.1066 0.095 Uiso 1 1 calc R . .
H43C H 0.2671 1.2620 0.0539 0.095 Uiso 1 1 calc R . .
C44 C 0.1926(5) 1.0486(9) 0.0219(3) 0.060(3) Uani 1 1 d . . .
H44A H 0.1485 1.0123 0.0054 0.090 Uiso 1 1 calc R . .
H44B H 0.2217 0.9782 0.0388 0.090 Uiso 1 1 calc R . .
H44C H 0.2155 1.0899 -0.0042 0.090 Uiso 1 1 calc R . .
C45 C 0.2014(4) 0.8556(7) 0.2774(3) 0.035(2) Uani 1 1 d . . .
H45A H 0.1559 0.8122 0.2709 0.042 Uiso 1 1 calc R . .
H45B H 0.2348 0.7922 0.2956 0.042 Uiso 1 1 calc R . .
C46 C 0.1974(4) 0.9717(8) 0.3119(3) 0.037(2) Uani 1 1 d . . .
C47 C 0.2540(5) 1.0553(8) 0.3243(3) 0.040(2) Uani 1 1 d . . .
H47A H 0.2937 1.0425 0.3091 0.048 Uiso 1 1 calc R . .
C48 C 0.2520(5) 1.1568(9) 0.3590(3) 0.053(3) Uani 1 1 d . . .
H48A H 0.2909 1.2123 0.3676 0.063 Uiso 1 1 calc R . .
C49 C 0.1958(6) 1.1780(9) 0.3808(4) 0.064(3) Uani 1 1 d . . .
H49A H 0.1956 1.2470 0.4049 0.077 Uiso 1 1 calc R . .
C50 C 0.1387(6) 1.0996(11) 0.3679(4) 0.071(3) Uani 1 1 d . . .
H50A H 0.0986 1.1167 0.3823 0.085 Uiso 1 1 calc R . .
C51 C 0.1395(5) 0.9951(9) 0.3339(4) 0.056(3) Uani 1 1 d . . .
H51A H 0.1004 0.9400 0.3257 0.067 Uiso 1 1 calc R . .
C52 C 0.3995(4) 0.8873(7) 0.1833(3) 0.0329(19) Uani 1 1 d . . .
H52A H 0.4327 0.8157 0.1935 0.039 Uiso 1 1 calc R . .
H52B H 0.4150 0.9335 0.1543 0.039 Uiso 1 1 calc R . .
C53 C 0.4072(4) 0.9811(7) 0.2270(3) 0.033(2) Uani 1 1 d . . .
C54 C 0.4306(4) 0.9399(8) 0.2779(3) 0.041(2) Uani 1 1 d . . .
H54A H 0.4397 0.8496 0.2844 0.050 Uiso 1 1 calc R . .
C55 C 0.4407(4) 1.0265(9) 0.3184(4) 0.049(2) Uani 1 1 d . . .
H55A H 0.4563 0.9954 0.3523 0.059 Uiso 1 1 calc R . .
C56 C 0.4283(4) 1.1579(9) 0.3100(3) 0.046(2) Uani 1 1 d . . .
H56A H 0.4361 1.2180 0.3379 0.055 Uiso 1 1 calc R . .
C57 C 0.4043(4) 1.2018(9) 0.2608(4) 0.046(2) Uani 1 1 d . . .
H57A H 0.3957 1.2925 0.2548 0.056 Uiso 1 1 calc R . .
C58 C 0.3928(4) 1.1149(8) 0.2203(3) 0.038(2) Uani 1 1 d . . .
H58A H 0.3746 1.1465 0.1869 0.046 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
O2 Ti1 N2 89.8(2) . . y
O2 Ti1 O1 102.1(2) . . y
N2 Ti1 O1 131.3(2) . . y
O2 Ti1 C52 97.2(3) . . y
N2 Ti1 C52 115.9(3) . . y
O1 Ti1 C52 109.2(3) . . y
O2 Ti1 N1 171.4(2) . . y
N2 Ti1 N1 82.4(2) . . y
O1 Ti1 N1 80.6(2) . . y
C52 Ti1 N1 89.6(3) . . y
C1 O1 Ti1 142.5(5) . . ?
C36 O2 Ti1 132.9(4) . . ?
C15 N1 C16 114.9(6) . . y
C15 N1 Ti1 126.0(5) . . y
C16 N1 Ti1 118.7(4) . . y
C28 N2 C30 117.8(5) . . y
C28 N2 Ti1 121.9(4) . . y
C30 N2 Ti1 114.3(4) . . y
O1 C1 C6 119.3(6) . . ?
O1 C1 C2 120.2(7) . . ?
C6 C1 C2 120.4(7) . . ?
C3 C2 C1 115.6(7) . . ?
C3 C2 C7 122.7(7) . . ?
C1 C2 C7 121.7(7) . . ?
C2 C3 C4 126.4(7) . . ?
C5 C4 C3 115.3(7) . . ?
C5 C4 C11 123.7(7) . . ?
C3 C4 C11 120.9(7) . . ?
C4 C5 C6 122.1(7) . . ?
C1 C6 C5 120.0(7) . . ?
C1 C6 C15 123.3(7) . . ?
C5 C6 C15 116.7(7) . . ?
C9 C7 C2 110.3(7) . . ?
C9 C7 C10 106.6(8) . . ?
C2 C7 C10 111.8(7) . . ?
C9 C7 C8 111.1(7) . . ?
C2 C7 C8 109.8(7) . . ?
C10 C7 C8 107.2(7) . . ?
C12 C11 C4 111.2(7) . . ?
C12 C11 C13 108.4(8) . . ?
C4 C11 C13 109.7(7) . . ?
C12 C11 C14 109.4(8) . . ?
C4 C11 C14 110.9(6) . . ?
C13 C11 C14 107.1(8) . . ?
N1 C15 C6 126.6(7) . . ?
C17 C16 C21 123.1(7) . . ?
C17 C16 N1 119.4(6) . . ?
C21 C16 N1 117.4(6) . . ?
C16 C17 C18 118.6(7) . . ?
C19 C18 C17 120.2(7) . . ?
C18 C19 C20 121.6(7) . . ?
C19 C20 C21 119.1(7) . . ?
C19 C20 C22 119.3(7) . . ?
C21 C20 C22 121.6(7) . . ?
C16 C21 C20 117.3(7) . . ?
C16 C21 C23 120.8(6) . . ?
C20 C21 C23 121.9(7) . . ?
C28 C23 C24 118.7(7) . . ?
C28 C23 C21 118.5(7) . . ?
C24 C23 C21 122.8(7) . . ?
C25 C24 C23 117.7(7) . . ?
C25 C24 C29 119.5(7) . . ?
C23 C24 C29 122.8(7) . . ?
C26 C25 C24 123.1(7) . . ?
C25 C26 C27 119.4(8) . . ?
C28 C27 C26 119.6(8) . . ?
C27 C28 C23 121.3(7) . . ?
C27 C28 N2 121.5(7) . . ?
C23 C28 N2 117.1(7) . . ?
C31 C30 N2 110.2(6) . . ?
C31 C30 C45 117.7(6) . . ?
N2 C30 C45 110.3(6) . . y
C32 C31 C36 119.9(7) . . ?
C32 C31 C30 122.9(7) . . ?
C36 C31 C30 117.2(7) . . ?
C31 C32 C33 121.9(7) . . ?
C34 C33 C32 115.9(7) . . ?
C34 C33 C37 123.8(8) . . ?
C32 C33 C37 120.3(7) . . ?
C33 C34 C35 124.4(7) . . ?
C36 C35 C34 116.7(7) . . ?
C36 C35 C41 122.6(7) . . ?
C34 C35 C41 120.7(7) . . ?
O2 C36 C35 122.8(6) . . ?
O2 C36 C31 116.9(6) . . ?
C35 C36 C31 120.3(7) . . ?
C39 C37 C40 109.3(9) . . ?
C39 C37 C38 107.1(8) . . ?
C40 C37 C38 109.3(10) . . ?
C39 C37 C33 112.7(8) . . ?
C40 C37 C33 108.1(7) . . ?
C38 C37 C33 110.3(8) . . ?
C35 C41 C42 113.4(7) . . ?
C35 C41 C44 110.2(7) . . ?
C42 C41 C44 107.4(7) . . ?
C35 C41 C43 109.2(7) . . ?
C42 C41 C43 106.9(8) . . ?
C44 C41 C43 109.6(7) . . ?
C46 C45 C30 114.6(6) . . y
C51 C46 C47 118.6(8) . . ?
C51 C46 C45 121.3(8) . . ?
C47 C46 C45 120.1(7) . . ?
C48 C47 C46 120.0(8) . . ?
C49 C48 C47 121.1(9) . . ?
C48 C49 C50 120.0(9) . . ?
C49 C50 C51 120.3(9) . . ?
C46 C51 C50 120.0(9) . . ?
C53 C52 Ti1 122.3(5) . . y
C58 C53 C54 116.1(7) . . y
C58 C53 C52 122.5(7) . . ?
C54 C53 C52 121.4(7) . . ?
C55 C54 C53 122.0(8) . . ?
C56 C55 C54 120.3(9) . . ?
C55 C56 C57 119.4(8) . . ?
C58 C57 C56 120.4(8) . . ?
C57 C58 C53 121.8(8) . . ?
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 O2 1.880(5) . y
Ti1 N2 1.881(6) . y
Ti1 O1 1.893(5) . y
Ti1 C52 2.112(7) . y
Ti1 N1 2.246(6) . y
O1 C1 1.357(8) . ?
O2 C36 1.371(8) . ?
N1 C15 1.288(8) . ?
N1 C16 1.450(9) . ?
N2 C28 1.431(9) . ?
N2 C30 1.503(9) . y
C1 C6 1.382(10) . ?
C1 C2 1.418(10) . ?
C2 C3 1.378(10) . ?
C2 C7 1.525(11) . ?
C3 C4 1.406(11) . ?
C4 C5 1.359(10) . ?
C4 C11 1.535(10) . ?
C5 C6 1.416(10) . ?
C6 C15 1.441(10) . ?
C7 C9 1.521(13) . ?
C7 C10 1.525(11) . ?
C7 C8 1.541(12) . ?
C11 C12 1.501(11) . ?
C11 C13 1.537(12) . ?
C11 C14 1.549(12) . ?
C16 C17 1.367(10) . ?
C16 C21 1.409(10) . ?
C17 C18 1.397(10) . ?
C18 C19 1.367(10) . ?
C19 C20 1.404(11) . ?
C20 C21 1.411(10) . ?
C20 C22 1.494(10) . ?
C21 C23 1.477(10) . ?
C23 C28 1.408(10) . ?
C23 C24 1.419(10) . ?
C24 C25 1.399(11) . ?
C24 C29 1.500(10) . ?
C25 C26 1.365(12) . ?
C26 C27 1.390(11) . ?
C27 C28 1.389(10) . ?
C30 C31 1.494(10) . ?
C30 C45 1.535(9) . y
C31 C32 1.375(10) . ?
C31 C36 1.417(10) . ?
C32 C33 1.421(11) . ?
C33 C34 1.394(11) . ?
C33 C37 1.519(11) . ?
C34 C35 1.412(11) . ?
C35 C36 1.404(10) . ?
C35 C41 1.519(11) . ?
C37 C39 1.511(13) . ?
C37 C40 1.513(14) . ?
C37 C38 1.517(13) . ?
C41 C42 1.529(11) . ?
C41 C44 1.545(12) . ?
C41 C43 1.549(12) . ?
C45 C46 1.506(10) . y
C46 C51 1.387(11) . y
C46 C47 1.402(11) . y
C47 C48 1.388(11) . y
C48 C49 1.352(12) . y
C49 C50 1.379(13) . y
C50 C51 1.398(13) . y
C52 C53 1.488(10) . y
C53 C58 1.401(11) . y
C53 C54 1.408(11) . y
C54 C55 1.377(11) . y
C55 C56 1.376(12) . y
C56 C57 1.381(11) . y
C57 C58 1.379(11) . y
