#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:19:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179241 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316192.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_4316192
loop_
_publ_author_name
'Emma L. Whitelaw'
'Matthew D. Jones'
'Mary F. Mahon'
_publ_contact_author
;       Matthew D Jones
        University of Bath
        Department of Chemistry
        Bath, BA2 7AY
        United Kingdom
;
_publ_contact_author_email       mj205@bath.ac.uk
_publ_contact_author_fax         '# 44 1225 82 6231'
_publ_contact_author_phone       '# 44 1225 38 4908'
_publ_section_title
;
 Group 4 Salalen Complexes and Their Application for the Ring-Opening
 Polymerization of rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7176
_journal_page_last               7181
_journal_paper_doi               10.1021/ic1010488
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C39 H64 N2 O4 Ti '
_chemical_formula_sum            'C39 H64 N2 O4 Ti'
_chemical_formula_weight         672.82
_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
_cell_angle_beta                 114.4370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5370(3)
_cell_length_b                   20.9780(4)
_cell_length_c                   14.0970(2)
_cell_measurement_reflns_used    42590
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.51
_cell_volume                     3913.86(13)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51088
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+2.0584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                5818
_reflns_number_total             7670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1010488_si_002_1.cif
_cod_data_source_block           Ti(1)(OiPr)2
_cod_original_cell_volume        3913.86(12)
_cod_database_code               4316192
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 0.82804(2) 0.148357(15) 0.81378(3) 0.02144(10) Uani 1 1 d . . .
O1 O 0.83885(10) 0.22901(6) 0.76792(10) 0.0268(3) Uani 1 1 d . . .
N1 N 0.83303(11) 0.06016(7) 0.89984(12) 0.0244(3) Uani 1 1 d . . .
C1 C 0.63142(14) 0.15910(9) 0.85508(16) 0.0290(4) Uani 1 1 d . . .
H1 H 0.6475 0.1378 0.9236 0.035 Uiso 1 1 calc R . .
O2 O 0.72282(9) 0.17118(6) 0.84566(10) 0.0266(3) Uani 1 1 d . . .
N2 N 0.93908(12) 0.16925(7) 0.98324(12) 0.0255(3) Uani 1 1 d . . .
C2 C 0.56436(16) 0.11509(12) 0.76896(18) 0.0431(6) Uani 1 1 d . . .
H2A H 0.5468 0.1357 0.7013 0.065 Uiso 1 1 calc R . .
H2B H 0.5025 0.1059 0.7783 0.065 Uiso 1 1 calc R . .
H2C H 0.6004 0.0752 0.7716 0.065 Uiso 1 1 calc R . .
O3 O 0.74995(9) 0.09721(6) 0.69644(9) 0.0240(3) Uani 1 1 d . . .
C3 C 0.57960(18) 0.22221(11) 0.8538(2) 0.0461(6) Uani 1 1 d . . .
H3A H 0.6247 0.2492 0.9109 0.069 Uiso 1 1 calc R . .
H3B H 0.5171 0.2144 0.8625 0.069 Uiso 1 1 calc R . .
H3C H 0.5637 0.2438 0.7872 0.069 Uiso 1 1 calc R . .
O4 O 0.95115(9) 0.12069(6) 0.80389(10) 0.0259(3) Uani 1 1 d . . .
C4 C 0.78008(16) 0.28472(9) 0.75804(17) 0.0348(5) Uani 1 1 d . . .
H4 H 0.7537 0.2838 0.8132 0.042 Uiso 1 1 calc R . .
C5 C 0.69164(19) 0.28494(14) 0.6533(2) 0.0573(7) Uani 1 1 d . . .
H5A H 0.7163 0.2837 0.5983 0.086 Uiso 1 1 calc R . .
H5B H 0.6518 0.3238 0.6460 0.086 Uiso 1 1 calc R . .
H5C H 0.6493 0.2475 0.6473 0.086 Uiso 1 1 calc R . .
C6 C 0.8476(2) 0.34291(10) 0.7758(2) 0.0541(7) Uani 1 1 d . . .
H6A H 0.9013 0.3416 0.8465 0.081 Uiso 1 1 calc R . .
H6B H 0.8073 0.3817 0.7672 0.081 Uiso 1 1 calc R . .
H6C H 0.8777 0.3430 0.7251 0.081 Uiso 1 1 calc R . .
C7 C 0.74319(13) 0.03559(9) 0.67241(14) 0.0225(4) Uani 1 1 d . . .
C8 C 0.70130(13) 0.01549(9) 0.56658(14) 0.0249(4) Uani 1 1 d . . .
C9 C 0.70434(14) -0.04924(9) 0.54727(15) 0.0289(4) Uani 1 1 d . . .
H9 H 0.6786 -0.0626 0.4766 0.035 Uiso 1 1 calc R . .
C10 C 0.74256(14) -0.09647(9) 0.62440(15) 0.0292(4) Uani 1 1 d . A .
C11 C 0.77509(14) -0.07621(9) 0.72617(16) 0.0284(4) Uani 1 1 d . . .
H11 H 0.7973 -0.1069 0.7806 0.034 Uiso 1 1 calc R . .
C12 C 0.77631(14) -0.01143(9) 0.75148(15) 0.0252(4) Uani 1 1 d . . .
C13 C 0.65636(15) 0.06372(10) 0.47699(15) 0.0296(4) Uani 1 1 d . . .
C14 C 0.73842(17) 0.10986(11) 0.47742(17) 0.0396(5) Uani 1 1 d . . .
H14A H 0.7661 0.1333 0.5434 0.059 Uiso 1 1 calc R . .
H14B H 0.7090 0.1400 0.4195 0.059 Uiso 1 1 calc R . .
H14C H 0.7926 0.0857 0.4696 0.059 Uiso 1 1 calc R . .
C15 C 0.57052(15) 0.10115(11) 0.48806(17) 0.0362(5) Uani 1 1 d . . .
H15A H 0.5173 0.0716 0.4853 0.054 Uiso 1 1 calc R . .
H15B H 0.5425 0.1320 0.4310 0.054 Uiso 1 1 calc R . .
H15C H 0.5969 0.1238 0.5549 0.054 Uiso 1 1 calc R . .
C16 C 0.61131(19) 0.03062(12) 0.37033(16) 0.0457(6) Uani 1 1 d . . .
H16A H 0.6643 0.0065 0.3602 0.069 Uiso 1 1 calc R . .
H16B H 0.5834 0.0627 0.3153 0.069 Uiso 1 1 calc R . .
H16C H 0.5575 0.0015 0.3674 0.069 Uiso 1 1 calc R . .
C17 C 0.74987(16) -0.16610(10) 0.59557(18) 0.0370(5) Uani 1 1 d . . .
C18 C 0.8121(5) -0.1673(2) 0.5260(6) 0.0741(17) Uani 0.60 1 d P A 1
H18A H 0.8196 -0.2115 0.5076 0.111 Uiso 0.60 1 calc PR A 1
H18B H 0.8791 -0.1487 0.5652 0.111 Uiso 0.60 1 calc PR A 1
H18C H 0.7762 -0.1426 0.4623 0.111 Uiso 0.60 1 calc PR A 1
C19 C 0.7995(6) -0.2092(2) 0.6847(4) 0.080(2) Uani 0.60 1 d P A 1
H19A H 0.7617 -0.2093 0.7283 0.120 Uiso 0.60 1 calc PR A 1
H19B H 0.8687 -0.1944 0.7259 0.120 Uiso 0.60 1 calc PR A 1
H19C H 0.8013 -0.2524 0.6592 0.120 Uiso 0.60 1 calc PR A 1
C20 C 0.6457(4) -0.1912(3) 0.5276(7) 0.081(3) Uani 0.60 1 d P A 1
H20A H 0.6150 -0.1645 0.4653 0.122 Uiso 0.60 1 calc PR A 1
H20B H 0.6034 -0.1903 0.5666 0.122 Uiso 0.60 1 calc PR A 1
H20C H 0.6512 -0.2352 0.5068 0.122 Uiso 0.60 1 calc PR A 1
C21 C 0.81278(14) 0.00400(9) 0.86129(15) 0.0254(4) Uani 1 1 d . . .
H21 H 0.8197(15) -0.0320(10) 0.9053(16) 0.028(5) Uiso 1 1 d . . .
C22 C 0.86751(15) 0.06856(10) 1.01264(14) 0.0286(4) Uani 1 1 d . . .
H22A H 0.8839 0.0268 1.0486 0.034 Uiso 1 1 calc R . .
H22B H 0.8145 0.0895 1.0286 0.034 Uiso 1 1 calc R . .
C23 C 0.96085(15) 0.11009(9) 1.04715(15) 0.0281(4) Uani 1 1 d . . .
H23A H 0.9831 0.1214 1.1215 0.034 Uiso 1 1 calc R . .
H23B H 1.0162 0.0862 1.0396 0.034 Uiso 1 1 calc R . .
C24 C 0.89604(15) 0.21848(10) 1.02913(16) 0.0318(5) Uani 1 1 d . . .
H24A H 0.8333 0.2024 1.0306 0.048 Uiso 1 1 calc R . .
H24B H 0.8817 0.2573 0.9868 0.048 Uiso 1 1 calc R . .
H24C H 0.9447 0.2281 1.1003 0.048 Uiso 1 1 calc R . .
C25 C 1.03511(14) 0.19620(9) 0.98510(15) 0.0274(4) Uani 1 1 d . . .
H25A H 1.0775 0.2104 1.0570 0.033 Uiso 1 1 calc R . .
H25B H 1.0182 0.2344 0.9399 0.033 Uiso 1 1 calc R . .
C26 C 1.09722(14) 0.15198(9) 0.95059(15) 0.0259(4) Uani 1 1 d . . .
C27 C 1.05148(14) 0.11971(9) 0.85508(15) 0.0253(4) Uani 1 1 d . . .
C28 C 1.11383(14) 0.08760(9) 0.81452(15) 0.0268(4) Uani 1 1 d . . .
C29 C 1.21707(14) 0.08451(9) 0.87840(16) 0.0303(4) Uani 1 1 d . . .
H29 H 1.2587 0.0618 0.8529 0.036 Uiso 1 1 calc R . .
C30 C 1.26356(14) 0.11214(9) 0.97649(16) 0.0301(4) Uani 1 1 d . . .
C31 C 1.20123(14) 0.14748(9) 1.01033(15) 0.0278(4) Uani 1 1 d . . .
H31 H 1.2303 0.1689 1.0755 0.033 Uiso 1 1 calc R . .
C32 C 1.07012(15) 0.06117(10) 0.70294(16) 0.0316(4) Uani 1 1 d . . .
C33 C 1.01811(18) 0.11620(12) 0.62722(17) 0.0419(5) Uani 1 1 d . . .
H33A H 0.9642 0.1341 0.6438 0.063 Uiso 1 1 calc R . .
H33B H 0.9892 0.1001 0.5556 0.063 Uiso 1 1 calc R . .
H33C H 1.0679 0.1495 0.6342 0.063 Uiso 1 1 calc R . .
C34 C 0.99500(17) 0.00721(11) 0.69081(18) 0.0401(5) Uani 1 1 d . . .
H34A H 1.0302 -0.0282 0.7367 0.060 Uiso 1 1 calc R . .
H34B H 0.9655 -0.0075 0.6183 0.060 Uiso 1 1 calc R . .
H34C H 0.9412 0.0229 0.7096 0.060 Uiso 1 1 calc R . .
C35 C 1.15313(17) 0.03480(12) 0.67272(18) 0.0411(5) Uani 1 1 d . . .
H35A H 1.2017 0.0687 0.6788 0.062 Uiso 1 1 calc R . .
H35B H 1.1225 0.0193 0.6007 0.062 Uiso 1 1 calc R . .
H35C H 1.1881 -0.0004 0.7194 0.062 Uiso 1 1 calc R . .
C36 C 1.37747(15) 0.10318(10) 1.04111(17) 0.0355(5) Uani 1 1 d . . .
C37 C 1.41544(16) 0.14050(12) 1.14324(19) 0.0461(6) Uani 1 1 d . . .
H37A H 1.3823 0.1245 1.1866 0.069 Uiso 1 1 calc R . .
H37B H 1.3996 0.1858 1.1283 0.069 Uiso 1 1 calc R . .
H37C H 1.4887 0.1351 1.1804 0.069 Uiso 1 1 calc R . .
C38 C 1.39973(17) 0.03231(12) 1.0668(2) 0.0521(7) Uani 1 1 d . . .
H38A H 1.3641 0.0177 1.1085 0.078 Uiso 1 1 calc R . .
H38B H 1.4726 0.0262 1.1063 0.078 Uiso 1 1 calc R . .
H38C H 1.3767 0.0077 1.0019 0.078 Uiso 1 1 calc R . .
C39 C 1.43580(17) 0.12551(13) 0.9776(2) 0.0510(6) Uani 1 1 d . . .
H39A H 1.5079 0.1165 1.0167 0.077 Uiso 1 1 calc R . .
H39B H 1.4260 0.1715 0.9649 0.077 Uiso 1 1 calc R . .
H39C H 1.4106 0.1028 0.9109 0.077 Uiso 1 1 calc R . .
C18A C 0.8582(5) -0.1848(4) 0.6424(9) 0.084(3) Uani 0.40 1 d P A 2
H18D H 0.8638 -0.2311 0.6372 0.125 Uiso 0.40 1 calc PR A 2
H18E H 0.8890 -0.1721 0.7158 0.125 Uiso 0.40 1 calc PR A 2
H18F H 0.8933 -0.1635 0.6050 0.125 Uiso 0.40 1 calc PR A 2
C19A C 0.7030(8) -0.2090(3) 0.6618(9) 0.081(3) Uani 0.40 1 d P A 2
H19D H 0.6318 -0.1978 0.6408 0.122 Uiso 0.40 1 calc PR A 2
H19E H 0.7408 -0.2006 0.7364 0.122 Uiso 0.40 1 calc PR A 2
H19F H 0.7084 -0.2543 0.6478 0.122 Uiso 0.40 1 calc PR A 2
C20A C 0.6943(11) -0.1821(4) 0.4888(7) 0.109(5) Uani 0.40 1 d P A 2
H20D H 0.7215 -0.1585 0.4461 0.164 Uiso 0.40 1 calc PR A 2
H20E H 0.6231 -0.1708 0.4675 0.164 Uiso 0.40 1 calc PR A 2
H20F H 0.7000 -0.2280 0.4792 0.164 Uiso 0.40 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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 O1 92.71(6) . . ?
O2 Ti1 O3 95.88(6) . . ?
O1 Ti1 O3 108.65(6) . . ?
O2 Ti1 O4 170.63(6) . . ?
O1 Ti1 O4 91.97(6) . . ?
O3 Ti1 O4 90.30(5) . . ?
O2 Ti1 N1 85.68(6) . . ?
O1 Ti1 N1 168.43(6) . . ?
O3 Ti1 N1 82.92(6) . . ?
O4 Ti1 N1 88.11(6) . . ?
O2 Ti1 N2 89.65(6) . . ?
O1 Ti1 N2 93.69(6) . . ?
O3 Ti1 N2 156.64(6) . . ?
O4 Ti1 N2 81.96(6) . . ?
N1 Ti1 N2 74.87(6) . . ?
C4 O1 Ti1 130.95(12) . . ?
C21 N1 C22 119.10(16) . . ?
C21 N1 Ti1 126.27(13) . . ?
C22 N1 Ti1 114.57(12) . . ?
O2 C1 C3 108.88(16) . . ?
O2 C1 C2 110.64(16) . . ?
C3 C1 C2 111.70(18) . . ?
O2 C1 H1 108.5 . . ?
C3 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C1 O2 Ti1 153.14(12) . . ?
C23 N2 C24 109.76(15) . . ?
C23 N2 C25 109.95(14) . . ?
C24 N2 C25 106.70(15) . . ?
C23 N2 Ti1 110.55(11) . . ?
C24 N2 Ti1 110.04(11) . . ?
C25 N2 Ti1 109.77(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 O3 Ti1 136.40(11) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 O4 Ti1 143.19(12) . . ?
O1 C4 C5 109.51(19) . . ?
O1 C4 C6 108.86(18) . . ?
C5 C4 C6 113.0(2) . . ?
O1 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C6 C4 H4 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C12 120.78(16) . . ?
O3 C7 C8 120.67(16) . . ?
C12 C7 C8 118.55(17) . . ?
C9 C8 C7 117.44(17) . . ?
C9 C8 C13 121.30(17) . . ?
C7 C8 C13 121.24(17) . . ?
C8 C9 C10 124.91(18) . . ?
C8 C9 H9 117.5 . . ?
C10 C9 H9 117.5 . . ?
C11 C10 C9 116.33(18) . . ?
C11 C10 C17 122.59(18) . . ?
C9 C10 C17 121.06(18) . . ?
C10 C11 C12 121.73(18) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 120.69(18) . . ?
C11 C12 C21 116.62(17) . . ?
C7 C12 C21 122.69(17) . . ?
C14 C13 C16 107.77(18) . . ?
C14 C13 C15 109.88(18) . . ?
C16 C13 C15 107.18(17) . . ?
C14 C13 C8 110.28(16) . . ?
C16 C13 C8 111.78(17) . . ?
C15 C13 C8 109.88(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20A C17 C19 128.5(4) . . ?
C20A C17 C18A 116.2(7) . . ?
C19 C17 C18A 53.4(5) . . ?
C20A C17 C20 42.8(6) . . ?
C19 C17 C20 109.6(5) . . ?
C18A C17 C20 142.0(4) . . ?
C20A C17 C10 115.7(4) . . ?
C19 C17 C10 115.0(2) . . ?
C18A C17 C10 108.1(3) . . ?
C20 C17 C10 109.9(3) . . ?
C20A C17 C18 64.0(7) . . ?
C19 C17 C18 108.3(4) . . ?
C18A C17 C18 59.9(5) . . ?
C20 C17 C18 106.3(4) . . ?
C10 C17 C18 107.4(2) . . ?
C20A C17 C19A 106.6(7) . . ?
C19 C17 C19A 49.3(4) . . ?
C18A C17 C19A 102.5(6) . . ?
C20 C17 C19A 68.0(5) . . ?
C10 C17 C19A 106.4(3) . . ?
C18 C17 C19A 145.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
N1 C21 C12 125.24(17) . . ?
N1 C21 H21 120.5(12) . . ?
C12 C21 H21 114.2(12) . . ?
N1 C22 C23 106.05(15) . . ?
N1 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
N1 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
N2 C23 C22 110.34(15) . . ?
N2 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
N2 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 116.14(15) . . ?
N2 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
N2 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C31 C26 C27 120.70(18) . . ?
C31 C26 C25 119.35(17) . . ?
C27 C26 C25 119.76(16) . . ?
O4 C27 C26 119.30(17) . . ?
O4 C27 C28 121.67(17) . . ?
C26 C27 C28 119.02(17) . . ?
C29 C28 C27 117.09(18) . . ?
C29 C28 C32 121.52(17) . . ?
C27 C28 C32 121.29(16) . . ?
C30 C29 C28 124.95(19) . . ?
C30 C29 H29 117.5 . . ?
C28 C29 H29 117.5 . . ?
C29 C30 C31 116.32(17) . . ?
C29 C30 C36 120.01(18) . . ?
C31 C30 C36 123.66(19) . . ?
C26 C31 C30 121.52(19) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C28 C32 C34 110.78(17) . . ?
C28 C32 C35 111.94(17) . . ?
C34 C32 C35 107.92(18) . . ?
C28 C32 C33 108.39(17) . . ?
C34 C32 C33 110.68(18) . . ?
C35 C32 C33 107.08(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 108.44(19) . . ?
C37 C36 C30 112.13(18) . . ?
C38 C36 C30 109.22(17) . . ?
C37 C36 C39 108.72(19) . . ?
C38 C36 C39 108.6(2) . . ?
C30 C36 C39 109.64(18) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O2 1.8274(13) . ?
Ti1 O1 1.8410(13) . ?
Ti1 O3 1.9032(12) . ?
Ti1 O4 1.9405(13) . ?
Ti1 N1 2.1972(16) . ?
Ti1 N2 2.3053(16) . ?
O1 C4 1.420(2) . ?
N1 C21 1.280(2) . ?
N1 C22 1.467(2) . ?
C1 O2 1.412(2) . ?
C1 C3 1.520(3) . ?
C1 C2 1.516(3) . ?
C1 H1 1.0000 . ?
N2 C23 1.489(2) . ?
N2 C24 1.487(2) . ?
N2 C25 1.496(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C7 1.330(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C27 1.333(2) . ?
C4 C5 1.504(3) . ?
C4 C6 1.521(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.415(3) . ?
C7 C8 1.422(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.537(3) . ?
C9 C10 1.405(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) . ?
C10 C17 1.531(3) . ?
C11 C12 1.403(3) . ?
C11 H11 0.9500 . ?
C12 C21 1.450(3) . ?
C13 C14 1.534(3) . ?
C13 C16 1.535(3) . ?
C13 C15 1.536(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20A 1.423(9) . ?
C17 C19 1.472(5) . ?
C17 C18A 1.487(7) . ?
C17 C20 1.513(6) . ?
C17 C18 1.585(5) . ?
C17 C19A 1.635(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.96(2) . ?
C22 C23 1.514(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.508(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.397(3) . ?
C26 C27 1.404(3) . ?
C27 C28 1.425(3) . ?
C28 C29 1.396(3) . ?
C28 C32 1.536(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(3) . ?
C30 C36 1.536(3) . ?
C31 H31 0.9500 . ?
C32 C34 1.533(3) . ?
C32 C35 1.539(3) . ?
C32 C33 1.541(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.527(3) . ?
C36 C38 1.533(3) . ?
C36 C39 1.538(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
