#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007146.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_7007146
loop_
_publ_author_name
'Gregson, Charlotte K. A.'
'Blackmore, Ian J.'
'Gibson, Vernon C.'
'Long, Nicholas J.'
'Marshall, Edward L.'
'White, Andrew J. P.'
_publ_section_title
;
 Titanium-salen complexes as initiators for the ring opening
 polymerisation of rac-lactide.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3134
_journal_page_last               3140
_journal_paper_doi               10.1039/b518266b
_journal_year                    2006
_chemical_formula_sum            'C42 H66 N2 O4 Ti'
_chemical_formula_weight         710.87
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2283(11)
_cell_length_b                   18.9578(12)
_cell_length_c                   21.8874(19)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      11.21
_cell_volume                     4244.1(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4/RA'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3945
_diffrn_reflns_theta_full        63.99
_diffrn_reflns_theta_max         63.99
_diffrn_reflns_theta_min         4.04
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.6207
_exptl_absorpt_correction_T_min  0.1484
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(13)
_refine_ls_extinction_coef       0.00016(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²+1.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3128
_reflns_number_total             3945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518266b.txt
_cod_data_source_block           Compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7007146
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_obs+         0.0571
_refine_ls_wr_factor_obs+        0.1212
_refine_ls_abs_structure_flack+  0.011(14)
_refine_ls_r_factor_obs-         0.0882
_refine_ls_wr_factor_obs-        0.1906
_refine_ls_abs_structure_flack-  0.989(14)
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.76379(10) 0.91255(5) 0.11842(4) 0.0291(3) Uani 1 1 d D A .
O1 O 0.8817(4) 0.93391(18) 0.18773(15) 0.0301(9) Uani 1 1 d . . .
C1 C 0.9621(5) 0.8862(3) 0.2106(2) 0.0270(12) Uani 1 1 d . . .
C2 C 0.9766(6) 0.8782(3) 0.2751(2) 0.0297(13) Uani 1 1 d . . .
C3 C 1.0554(6) 0.8238(3) 0.2951(2) 0.0352(14) Uani 1 1 d . . .
H3A H 1.0634 0.8175 0.3375 0.042 Uiso 1 1 calc R . .
C4 C 1.1248(6) 0.7770(3) 0.2570(3) 0.0342(14) Uani 1 1 d . . .
C5 C 1.1172(6) 0.7892(3) 0.1955(2) 0.0307(13) Uani 1 1 d . . .
H5A H 1.1668 0.7613 0.1686 0.037 Uiso 1 1 calc R . .
C6 C 1.0367(6) 0.8426(3) 0.1720(2) 0.0301(13) Uani 1 1 d . . .
C7 C 1.0418(6) 0.8581(3) 0.1075(2) 0.0316(13) Uani 1 1 d . . .
H7A H 1.1159 0.8438 0.0854 0.038 Uiso 1 1 calc R . .
N7 N 0.9501(5) 0.8907(2) 0.07873(18) 0.0289(11) Uani 1 1 d . . .
C8 C 0.9745(6) 0.9259(3) 0.0197(2) 0.0303(13) Uani 1 1 d . . .
H8A H 0.9070 0.9098 -0.0095 0.036 Uiso 1 1 calc R . .
C9 C 1.1080(7) 0.9141(4) -0.0095(3) 0.0460(16) Uani 1 1 d . . .
H9A H 1.1770 0.9286 0.0189 0.055 Uiso 1 1 calc R . .
H9B H 1.1198 0.8639 -0.0186 0.055 Uiso 1 1 calc R . .
C10 C 1.1181(8) 0.9568(3) -0.0681(3) 0.0554(19) Uani 1 1 d . . .
H10A H 1.2040 0.9493 -0.0868 0.067 Uiso 1 1 calc R . .
H10B H 1.0512 0.9410 -0.0971 0.067 Uiso 1 1 calc R . .
C11 C 1.0995(7) 1.0344(3) -0.0546(3) 0.0527(18) Uani 1 1 d . . .
H11A H 1.1051 1.0613 -0.0928 0.063 Uiso 1 1 calc R . .
H11B H 1.1698 1.0506 -0.0276 0.063 Uiso 1 1 calc R . .
C12 C 0.9664(6) 1.0485(3) -0.0240(3) 0.0435(16) Uani 1 1 d . . .
H12A H 0.9600 1.0985 -0.0131 0.052 Uiso 1 1 calc R . .
H12B H 0.8959 1.0377 -0.0528 0.052 Uiso 1 1 calc R . .
C13 C 0.9509(5) 1.0039(3) 0.0327(2) 0.0293(12) Uani 1 1 d . . .
H13A H 1.0187 1.0193 0.0621 0.035 Uiso 1 1 calc R . .
N14 N 0.8221(4) 1.0088(2) 0.06462(18) 0.0271(10) Uani 1 1 d . . .
C14 C 0.7432(6) 1.0592(3) 0.0527(2) 0.0287(12) Uani 1 1 d . . .
H14A H 0.7716 1.0932 0.0244 0.034 Uiso 1 1 calc R . .
C15 C 0.6140(6) 1.0688(3) 0.0786(2) 0.0271(12) Uani 1 1 d . . .
C16 C 0.5384(6) 1.1242(3) 0.0548(2) 0.0277(13) Uani 1 1 d . . .
H16A H 0.5732 1.1522 0.0233 0.033 Uiso 1 1 calc R . .
C17 C 0.4138(5) 1.1387(3) 0.0766(2) 0.0278(12) Uani 1 1 d . . .
C18 C 0.3682(5) 1.0943(3) 0.1229(2) 0.0338(12) Uani 1 1 d . . .
H18A H 0.2832 1.1026 0.1376 0.041 Uiso 1 1 calc R . .
C19 C 0.4364(6) 1.0397(3) 0.1487(2) 0.0300(13) Uani 1 1 d . . .
C20 C 0.5644(5) 1.0267(3) 0.1264(2) 0.0262(12) Uani 1 1 d . . .
O20 O 0.6381(4) 0.97621(19) 0.15024(16) 0.0334(9) Uani 1 1 d . . .
C21 C 0.9024(7) 0.9259(3) 0.3192(2) 0.0409(16) Uani 1 1 d . . .
C22 C 0.7559(7) 0.9145(4) 0.3116(3) 0.071(2) Uani 1 1 d . . .
H22A H 0.7089 0.9448 0.3397 0.107 Uiso 1 1 calc R . .
H22B H 0.7348 0.8656 0.3201 0.107 Uiso 1 1 calc R . .
H22C H 0.7307 0.9258 0.2700 0.107 Uiso 1 1 calc R . .
C23 C 0.9357(8) 1.0039(3) 0.3080(3) 0.062(2) Uani 1 1 d . . .
H23A H 1.0291 1.0109 0.3128 0.093 Uiso 1 1 calc R . .
H23B H 0.8892 1.0330 0.3372 0.093 Uiso 1 1 calc R . .
H23C H 0.9099 1.0169 0.2669 0.093 Uiso 1 1 calc R . .
C24 C 0.9356(7) 0.9110(4) 0.3864(2) 0.0558(18) Uani 1 1 d . . .
H24A H 1.0286 0.9176 0.3929 0.084 Uiso 1 1 calc R . .
H24B H 0.9120 0.8628 0.3963 0.084 Uiso 1 1 calc R . .
H24C H 0.8872 0.9431 0.4124 0.084 Uiso 1 1 calc R . .
C25 C 1.2057(6) 0.7167(3) 0.2848(3) 0.0402(15) Uani 1 1 d . . .
C26 C 1.3136(7) 0.7465(4) 0.3249(3) 0.0568(19) Uani 1 1 d . . .
H26A H 1.2754 0.7758 0.3565 0.085 Uiso 1 1 calc R . .
H26B H 1.3726 0.7746 0.3002 0.085 Uiso 1 1 calc R . .
H26C H 1.3616 0.7080 0.3437 0.085 Uiso 1 1 calc R . .
C27 C 1.1155(7) 0.6703(3) 0.3236(3) 0.058(2) Uani 1 1 d . . .
H27A H 1.0468 0.6510 0.2981 0.087 Uiso 1 1 calc R . .
H27B H 1.0770 0.6985 0.3560 0.087 Uiso 1 1 calc R . .
H27C H 1.1657 0.6321 0.3415 0.087 Uiso 1 1 calc R . .
C28 C 1.2676(8) 0.6704(3) 0.2352(3) 0.0572(19) Uani 1 1 d . . .
H28A H 1.1995 0.6511 0.2092 0.086 Uiso 1 1 calc R . .
H28B H 1.3156 0.6321 0.2542 0.086 Uiso 1 1 calc R . .
H28C H 1.3269 0.6986 0.2107 0.086 Uiso 1 1 calc R . .
C29 C 0.3360(6) 1.2017(3) 0.0539(3) 0.0333(14) Uani 1 1 d . . .
C30 C 0.3376(8) 1.2080(4) -0.0144(3) 0.066(2) Uani 1 1 d . . .
H30A H 0.2869 1.2489 -0.0267 0.098 Uiso 1 1 calc R . .
H30B H 0.2999 1.1659 -0.0324 0.098 Uiso 1 1 calc R . .
H30C H 0.4271 1.2134 -0.0284 0.098 Uiso 1 1 calc R . .
C31 C 0.1932(7) 1.1985(4) 0.0739(4) 0.072(3) Uani 1 1 d . . .
H31A H 0.1887 1.1943 0.1180 0.109 Uiso 1 1 calc R . .
H31B H 0.1514 1.1579 0.0553 0.109 Uiso 1 1 calc R . .
H31C H 0.1486 1.2412 0.0611 0.109 Uiso 1 1 calc R . .
C32 C 0.3960(8) 1.2687(3) 0.0815(3) 0.065(2) Uani 1 1 d . . .
H32A H 0.3959 1.2651 0.1257 0.097 Uiso 1 1 calc R . .
H32B H 0.3448 1.3094 0.0691 0.097 Uiso 1 1 calc R . .
H32C H 0.4851 1.2740 0.0670 0.097 Uiso 1 1 calc R . .
C33 C 0.3796(6) 0.9937(3) 0.2001(3) 0.0449(16) Uani 1 1 d . . .
C34 C 0.2359(7) 1.0127(4) 0.2123(3) 0.067(2) Uani 1 1 d . . .
H34A H 0.2298 1.0620 0.2238 0.101 Uiso 1 1 calc R . .
H34B H 0.2025 0.9836 0.2453 0.101 Uiso 1 1 calc R . .
H34C H 0.1849 1.0045 0.1757 0.101 Uiso 1 1 calc R . .
C35 C 0.4553(7) 1.0067(4) 0.2588(3) 0.064(2) Uani 1 1 d . . .
H35A H 0.4518 1.0564 0.2690 0.096 Uiso 1 1 calc R . .
H35B H 0.5457 0.9926 0.2531 0.096 Uiso 1 1 calc R . .
H35C H 0.4169 0.9793 0.2916 0.096 Uiso 1 1 calc R . .
C36 C 0.3828(7) 0.9162(3) 0.1826(3) 0.065(2) Uani 1 1 d . . .
H36A H 0.3339 0.9093 0.1451 0.097 Uiso 1 1 calc R . .
H36B H 0.3440 0.8883 0.2150 0.097 Uiso 1 1 calc R . .
H36C H 0.4727 0.9015 0.1764 0.097 Uiso 1 1 calc R . .
O37 O 0.7325(4) 0.82887(19) 0.15330(18) 0.0446(11) Uani 1 1 d D . .
C38 C 0.6987(16) 0.7604(5) 0.1598(8) 0.086(5) Uani 0.60 1 d PDU A 1
H38A H 0.6266 0.7564 0.1298 0.103 Uiso 0.60 1 calc PR A 1
C39 C 0.634(2) 0.7420(8) 0.2146(8) 0.130(7) Uani 0.60 1 d PDU A 1
H39A H 0.5680 0.7774 0.2239 0.195 Uiso 0.60 1 calc PR A 1
H39B H 0.6965 0.7397 0.2478 0.195 Uiso 0.60 1 calc PR A 1
H39C H 0.5918 0.6964 0.2098 0.195 Uiso 0.60 1 calc PR A 1
C40 C 0.7947(13) 0.7104(5) 0.1340(8) 0.089(5) Uani 0.60 1 d PDU A 1
H40A H 0.8258 0.7281 0.0950 0.134 Uiso 0.60 1 calc PR A 1
H40B H 0.7534 0.6648 0.1281 0.134 Uiso 0.60 1 calc PR A 1
H40C H 0.8678 0.7055 0.1618 0.134 Uiso 0.60 1 calc PR A 1
C38' C 0.7032(18) 0.7569(7) 0.1354(9) 0.058(5) Uiso 0.40 1 d PDU A 2
H38B H 0.7356 0.7477 0.0935 0.069 Uiso 0.40 1 calc PR A 2
C39' C 0.5609(17) 0.7463(11) 0.1383(12) 0.121(9) Uiso 0.40 1 d PDU A 2
H39D H 0.5189 0.7741 0.1066 0.181 Uiso 0.40 1 calc PR A 2
H39E H 0.5289 0.7611 0.1780 0.181 Uiso 0.40 1 calc PR A 2
H39F H 0.5410 0.6968 0.1321 0.181 Uiso 0.40 1 calc PR A 2
C40' C 0.775(3) 0.7119(9) 0.1805(13) 0.135(11) Uiso 0.40 1 d PDU A 2
H40D H 0.8680 0.7203 0.1769 0.203 Uiso 0.40 1 calc PR A 2
H40E H 0.7563 0.6626 0.1724 0.203 Uiso 0.40 1 calc PR A 2
H40F H 0.7463 0.7237 0.2216 0.203 Uiso 0.40 1 calc PR A 2
O41 O 0.6807(4) 0.8903(2) 0.04741(17) 0.0405(10) Uani 1 1 d D . .
C42 C 0.6241(9) 0.8942(5) -0.0097(4) 0.052(2) Uani 0.75 1 d PD A 1
H42A H 0.6672 0.9325 -0.0330 0.062 Uiso 0.75 1 calc PR A 1
C43 C 0.648(2) 0.8242(10) -0.0429(7) 0.138(10) Uani 0.75 1 d PDU A 1
H43A H 0.7407 0.8146 -0.0444 0.207 Uiso 0.75 1 calc PR A 1
H43B H 0.6133 0.8272 -0.0841 0.207 Uiso 0.75 1 calc PR A 1
H43C H 0.6037 0.7865 -0.0211 0.207 Uiso 0.75 1 calc PR A 1
C44 C 0.4800(8) 0.9097(7) -0.0062(5) 0.070(3) Uani 0.75 1 d PD A 1
H44A H 0.4666 0.9552 0.0130 0.104 Uiso 0.75 1 calc PR A 1
H44B H 0.4371 0.8734 0.0178 0.104 Uiso 0.75 1 calc PR A 1
H44C H 0.4434 0.9103 -0.0470 0.104 Uiso 0.75 1 calc PR A 1
C42' C 0.608(2) 0.8402(13) 0.0139(9) 0.073(9) Uiso 0.25 1 d PD A 2
H42B H 0.6132 0.7939 0.0346 0.087 Uiso 0.25 1 calc PR A 2
C43' C 0.665(4) 0.834(2) -0.0496(11) 0.050(10) Uiso 0.25 1 d PD A 2
H43F H 0.7546 0.8175 -0.0469 0.075 Uiso 0.25 1 calc PR A 2
H43G H 0.6629 0.8795 -0.0696 0.075 Uiso 0.25 1 calc PR A 2
H43D H 0.6139 0.8004 -0.0732 0.075 Uiso 0.25 1 calc PR A 2
C44' C 0.467(2) 0.864(3) 0.011(2) 0.19(3) Uiso 0.25 1 d PD A 2
H44F H 0.4308 0.8636 0.0521 0.284 Uiso 0.25 1 calc PR A 2
H44G H 0.4181 0.8313 -0.0144 0.284 Uiso 0.25 1 calc PR A 2
H44D H 0.4626 0.9107 -0.0057 0.284 Uiso 0.25 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
O37 Ti O41 94.30(18) . . ?
O37 Ti O20 106.64(18) . . ?
O41 Ti O20 98.33(17) . . ?
O37 Ti O1 87.90(17) . . ?
O41 Ti O1 170.30(18) . . ?
O20 Ti O1 90.06(15) . . ?
O37 Ti N7 99.27(18) . . ?
O41 Ti N7 91.39(18) . . ?
O20 Ti N7 151.45(17) . . ?
O1 Ti N7 78.93(16) . . ?
O37 Ti N14 171.41(18) . . ?
O41 Ti N14 82.26(16) . . ?
O20 Ti N14 81.71(16) . . ?
O1 Ti N14 94.22(15) . . ?
N7 Ti N14 73.04(16) . . ?
C1 O1 Ti 122.0(3) . . ?
O1 C1 C6 120.8(5) . . ?
O1 C1 C2 120.9(5) . . ?
C6 C1 C2 118.3(5) . . ?
C3 C2 C1 117.0(5) . . ?
C3 C2 C21 122.2(5) . . ?
C1 C2 C21 120.7(5) . . ?
C2 C3 C4 125.3(5) . . ?
C5 C4 C3 116.5(5) . . ?
C5 C4 C25 123.1(5) . . ?
C3 C4 C25 120.3(5) . . ?
C4 C5 C6 121.1(5) . . ?
C5 C6 C1 121.5(5) . . ?
C5 C6 C7 119.0(5) . . ?
C1 C6 C7 119.1(5) . . ?
N7 C7 C6 123.4(5) . . ?
C7 N7 C8 121.5(5) . . ?
C7 N7 Ti 123.0(4) . . ?
C8 N7 Ti 114.8(3) . . ?
N7 C8 C9 116.9(5) . . ?
N7 C8 C13 104.5(4) . . ?
C9 C8 C13 111.2(5) . . ?
C10 C9 C8 109.7(5) . . ?
C11 C10 C9 110.1(5) . . ?
C10 C11 C12 111.4(6) . . ?
C13 C12 C11 110.7(5) . . ?
N14 C13 C12 116.3(4) . . ?
N14 C13 C8 106.6(4) . . ?
C12 C13 C8 112.0(4) . . ?
C14 N14 C13 120.5(4) . . ?
C14 N14 Ti 123.1(4) . . ?
C13 N14 Ti 115.4(3) . . ?
N14 C14 C15 126.1(5) . . ?
C16 C15 C20 120.0(5) . . ?
C16 C15 C14 116.8(5) . . ?
C20 C15 C14 123.2(5) . . ?
C17 C16 C15 121.8(5) . . ?
C16 C17 C18 115.9(5) . . ?
C16 C17 C29 121.7(5) . . ?
C18 C17 C29 122.3(5) . . ?
C19 C18 C17 125.7(5) . . ?
C18 C19 C20 117.4(5) . . ?
C18 C19 C33 122.5(5) . . ?
C20 C19 C33 120.1(5) . . ?
O20 C20 C15 119.7(5) . . ?
O20 C20 C19 121.1(5) . . ?
C15 C20 C19 119.2(5) . . ?
C20 O20 Ti 134.5(3) . . ?
C22 C21 C2 109.6(5) . . ?
C22 C21 C24 107.3(5) . . ?
C2 C21 C24 112.7(5) . . ?
C22 C21 C23 109.7(6) . . ?
C2 C21 C23 111.0(5) . . ?
C24 C21 C23 106.4(5) . . ?
C26 C25 C27 109.2(5) . . ?
C26 C25 C28 108.8(5) . . ?
C27 C25 C28 108.2(5) . . ?
C26 C25 C4 110.1(5) . . ?
C27 C25 C4 108.8(5) . . ?
C28 C25 C4 111.6(5) . . ?
C30 C29 C17 112.4(5) . . ?
C30 C29 C31 107.4(6) . . ?
C17 C29 C31 112.1(5) . . ?
C30 C29 C32 108.7(6) . . ?
C17 C29 C32 108.3(5) . . ?
C31 C29 C32 107.7(6) . . ?
C36 C33 C35 111.0(6) . . ?
C36 C33 C34 107.0(6) . . ?
C35 C33 C34 107.6(6) . . ?
C36 C33 C19 110.8(5) . . ?
C35 C33 C19 109.5(5) . . ?
C34 C33 C19 110.8(5) . . ?
C38 O37 C38' 21.9(10) . . ?
C38 O37 Ti 160.5(8) . . ?
C38' O37 Ti 139.0(8) . . ?
O37 C38 C39 116.4(11) . . ?
O37 C38 C40 114.0(9) . . ?
C39 C38 C40 118.7(13) . . ?
O37 C38' C39' 108.7(14) . . ?
O37 C38' C40' 104.9(12) . . ?
C39' C38' C40' 112.2(17) . . ?
C42 O41 C42' 49.0(11) . . ?
C42 O41 Ti 163.0(5) . . ?
C42' O41 Ti 147.8(11) . . ?
O41 C42 C44 112.0(7) . . ?
O41 C42 C43 108.4(9) . . ?
C44 C42 C43 110.3(10) . . ?
O41 C42' C44' 109.0(16) . . ?
O41 C42' C43' 109.2(16) . . ?
C44' C42' C43' 110.9(19) . . ?
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
Ti O37 1.789(4) . ?
Ti O41 1.821(4) . ?
Ti O20 1.896(4) . ?
Ti O1 1.980(4) . ?
Ti N7 2.135(5) . ?
Ti N14 2.252(4) . ?
O1 C1 1.321(6) . ?
C1 C6 1.407(7) . ?
C1 C2 1.427(7) . ?
C2 C3 1.379(7) . ?
C2 C21 1.526(8) . ?
C3 C4 1.411(8) . ?
C4 C5 1.367(7) . ?
C4 C25 1.536(7) . ?
C5 C6 1.403(7) . ?
C6 C7 1.443(7) . ?
C7 N7 1.287(6) . ?
N7 C8 1.475(6) . ?
C8 C9 1.524(8) . ?
C8 C13 1.526(7) . ?
C9 C10 1.521(7) . ?
C10 C11 1.513(9) . ?
C11 C12 1.541(8) . ?
C12 C13 1.509(7) . ?
C13 N14 1.494(7) . ?
N14 C14 1.277(6) . ?
C14 C15 1.450(8) . ?
C15 C16 1.404(7) . ?
C15 C20 1.410(7) . ?
C16 C17 1.388(8) . ?
C17 C18 1.398(7) . ?
C17 C29 1.519(7) . ?
C18 C19 1.370(7) . ?
C19 C20 1.418(7) . ?
C19 C33 1.538(7) . ?
C20 O20 1.326(6) . ?
C21 C22 1.523(10) . ?
C21 C24 1.534(7) . ?
C21 C23 1.536(8) . ?
C25 C26 1.520(8) . ?
C25 C27 1.533(8) . ?
C25 C28 1.533(8) . ?
C29 C30 1.502(8) . ?
C29 C31 1.526(8) . ?
C29 C32 1.534(8) . ?
C33 C36 1.519(9) . ?
C33 C35 1.520(9) . ?
C33 C34 1.536(9) . ?
O37 C38 1.351(10) . ?
O37 C38' 1.451(13) . ?
C38 C39 1.416(13) . ?
C38 C40 1.476(12) . ?
C38' C39' 1.471(17) . ?
C38' C40' 1.497(15) . ?
O41 C42 1.380(8) . ?
O41 C42' 1.412(16) . ?
C42 C44 1.505(10) . ?
C42 C43 1.533(13) . ?
C42' C44' 1.506(18) . ?
C42' C43' 1.512(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152545
