#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178687 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079856.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_4079856
loop_
_publ_author_name
'Li, Chen-Yu'
'Yu, Chia-Jung'
'Ko, Bao-Tsan'
_publ_section_title
;
 Facile Synthesis of Well-Defined Titanium Alkoxides Based on
 Benzotriazole Phenoxide Ligands: Efficient Catalysts for Ring-Opening
 Polymerization of Cyclic Esters
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              172
_journal_paper_doi               10.1021/om300962k
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '2(C46 H62 N6 O4 Ti), C7'
_chemical_formula_sum            'C99 H124 N12 O8 Ti2'
_chemical_formula_weight         1705.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.459(2)
_cell_angle_beta                 92.0210(10)
_cell_angle_gamma                98.5610(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4256(2)
_cell_length_b                   13.1707(3)
_cell_length_c                   17.4108(4)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.26
_cell_volume                     2362.40(9)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42157
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         11687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0521
_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)+(0.0549P)²+0.9677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                7968
_reflns_number_total             11687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300962k_si_002.cif
_cod_data_source_block           yu157_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4079856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ti Ti 0.22227(3) 0.32278(3) 0.25884(2) 0.01269(9) Uani 1 1 d .
O1 O 0.21762(13) 0.46390(10) 0.23371(8) 0.0146(3) Uani 1 1 d .
O2 O 0.23795(12) 0.20664(10) 0.32332(8) 0.0149(3) Uani 1 1 d .
O3 O 0.34788(13) 0.30271(11) 0.19730(8) 0.0182(3) Uani 1 1 d .
O4 O 0.07605(14) 0.27207(11) 0.20711(8) 0.0203(3) Uani 1 1 d .
N1 N 0.09164(15) 0.37285(12) 0.35078(9) 0.0138(3) Uani 1 1 d .
N2 N 0.00792(15) 0.44017(12) 0.33531(9) 0.0129(3) Uani 1 1 d .
N3 N -0.07828(16) 0.44857(13) 0.38849(10) 0.0170(4) Uani 1 1 d .
N4 N 0.38179(15) 0.38985(12) 0.34703(9) 0.0135(3) Uani 1 1 d .
N5 N 0.47282(15) 0.33299(12) 0.37155(9) 0.0130(3) Uani 1 1 d .
N6 N 0.57782(16) 0.38459(13) 0.40726(10) 0.0145(4) Uani 1 1 d .
C1 C 0.11746(18) 0.51427(15) 0.22094(11) 0.0125(4) Uani 1 1 d .
C2 C 0.01130(19) 0.50405(15) 0.26882(11) 0.0134(4) Uani 1 1 d .
C3 C -0.09252(19) 0.55948(15) 0.25741(11) 0.0147(4) Uani 1 1 d .
H3B H -0.1627 0.5508 0.2913 0.018 Uiso 1 1 calc R
C4 C -0.09265(18) 0.62666(15) 0.19694(11) 0.0138(4) Uani 1 1 d .
C5 C 0.01304(19) 0.63578(16) 0.14843(12) 0.0156(4) Uani 1 1 d .
H5A H 0.0128 0.6811 0.1062 0.019 Uiso 1 1 calc R
C6 C 0.11757(19) 0.58296(15) 0.15817(11) 0.0145(4) Uani 1 1 d .
C7 C 0.05633(18) 0.33626(15) 0.42109(11) 0.0132(4) Uani 1 1 d .
C8 C 0.1084(2) 0.26602(16) 0.46953(12) 0.0165(4) Uani 1 1 d .
H8A H 0.1781 0.2323 0.4545 0.020 Uiso 1 1 calc R
C9 C 0.0534(2) 0.24902(16) 0.53917(12) 0.0196(5) Uani 1 1 d .
H9A H 0.0873 0.2032 0.5736 0.023 Uiso 1 1 calc R
C10 C -0.0528(2) 0.29733(16) 0.56228(12) 0.0203(5) Uani 1 1 d .
H10A H -0.0870 0.2833 0.6116 0.024 Uiso 1 1 calc R
C11 C -0.1063(2) 0.36326(16) 0.51525(12) 0.0207(5) Uani 1 1 d .
H11A H -0.1786 0.3941 0.5300 0.025 Uiso 1 1 calc R
C12 C -0.04934(19) 0.38358(15) 0.44375(11) 0.0151(4) Uani 1 1 d .
C13 C -0.19941(19) 0.69332(15) 0.18241(12) 0.0148(4) Uani 1 1 d .
C14 C -0.3017(2) 0.67904(17) 0.24344(12) 0.0199(5) Uani 1 1 d .
H14A H -0.2604 0.6980 0.2940 0.030 Uiso 1 1 calc R
H14B H -0.3425 0.6070 0.2436 0.030 Uiso 1 1 calc R
H14C H -0.3678 0.7229 0.2319 0.030 Uiso 1 1 calc R
C15 C -0.2667(2) 0.66634(17) 0.10324(12) 0.0201(5) Uani 1 1 d .
H15A H -0.3095 0.5948 0.1028 0.030 Uiso 1 1 calc R
H15B H -0.2020 0.6753 0.0634 0.030 Uiso 1 1 calc R
H15C H -0.3316 0.7117 0.0930 0.030 Uiso 1 1 calc R
C16 C -0.1376(2) 0.80681(16) 0.18293(13) 0.0217(5) Uani 1 1 d .
H16A H -0.0906 0.8240 0.2321 0.033 Uiso 1 1 calc R
H16B H -0.2058 0.8501 0.1760 0.033 Uiso 1 1 calc R
H16C H -0.0771 0.8186 0.1410 0.033 Uiso 1 1 calc R
C17 C 0.2314(2) 0.59689(16) 0.10370(12) 0.0178(4) Uani 1 1 d .
C18 C 0.2122(2) 0.6744(2) 0.04060(14) 0.0294(6) Uani 1 1 d .
H18A H 0.1328 0.6496 0.0100 0.044 Uiso 1 1 calc R
H18B H 0.2867 0.6821 0.0073 0.044 Uiso 1 1 calc R
H18C H 0.2046 0.7409 0.0642 0.044 Uiso 1 1 calc R
C19 C 0.3591(2) 0.63698(18) 0.14859(13) 0.0236(5) Uani 1 1 d .
H19A H 0.3774 0.5863 0.1868 0.035 Uiso 1 1 calc R
H19B H 0.3509 0.7018 0.1747 0.035 Uiso 1 1 calc R
H19C H 0.4303 0.6483 0.1129 0.035 Uiso 1 1 calc R
C20 C 0.2424(2) 0.49501(18) 0.06318(13) 0.0249(5) Uani 1 1 d .
H20A H 0.1618 0.4713 0.0334 0.037 Uiso 1 1 calc R
H20B H 0.2571 0.4436 0.1016 0.037 Uiso 1 1 calc R
H20C H 0.3152 0.5050 0.0286 0.037 Uiso 1 1 calc R
C21 C 0.34561(18) 0.16486(15) 0.33604(11) 0.0126(4) Uani 1 1 d .
C22 C 0.46324(19) 0.22404(14) 0.36062(11) 0.0126(4) Uani 1 1 d .
C23 C 0.57593(19) 0.18139(15) 0.37715(11) 0.0139(4) Uani 1 1 d .
H23A H 0.6534 0.2243 0.3940 0.017 Uiso 1 1 calc R
C24 C 0.57480(18) 0.07693(15) 0.36901(11) 0.0130(4) Uani 1 1 d .
C25 C 0.45849(19) 0.01802(15) 0.34235(11) 0.0139(4) Uani 1 1 d .
H25A H 0.4573 -0.0538 0.3356 0.017 Uiso 1 1 calc R
C26 C 0.34494(18) 0.05760(15) 0.32517(11) 0.0123(4) Uani 1 1 d .
C27 C 0.43189(19) 0.48686(15) 0.37046(11) 0.0129(4) Uani 1 1 d .
C28 C 0.3815(2) 0.58050(15) 0.36477(12) 0.0159(4) Uani 1 1 d .
H28A H 0.2997 0.5844 0.3402 0.019 Uiso 1 1 calc R
C29 C 0.4571(2) 0.66507(15) 0.39655(12) 0.0179(4) Uani 1 1 d .
H29A H 0.4259 0.7292 0.3943 0.021 Uiso 1 1 calc R
C30 C 0.5802(2) 0.66109(16) 0.43285(12) 0.0183(4) Uani 1 1 d .
H30A H 0.6287 0.7224 0.4539 0.022 Uiso 1 1 calc R
C31 C 0.6311(2) 0.57147(15) 0.43843(12) 0.0171(4) Uani 1 1 d .
H31A H 0.7140 0.5690 0.4621 0.021 Uiso 1 1 calc R
C32 C 0.55377(19) 0.48285(15) 0.40712(11) 0.0136(4) Uani 1 1 d .
C33 C 0.69168(19) 0.02401(16) 0.39023(12) 0.0166(4) Uani 1 1 d .
C34 C 0.8128(2) 0.10078(17) 0.41135(14) 0.0244(5) Uani 1 1 d .
H34A H 0.8358 0.1449 0.3674 0.037 Uiso 1 1 calc R
H34B H 0.8849 0.0636 0.4250 0.037 Uiso 1 1 calc R
H34C H 0.7955 0.1431 0.4552 0.037 Uiso 1 1 calc R
C35 C 0.7226(2) -0.04302(18) 0.32299(13) 0.0245(5) Uani 1 1 d .
H35A H 0.6469 -0.0946 0.3101 0.037 Uiso 1 1 calc R
H35B H 0.7967 -0.0774 0.3376 0.037 Uiso 1 1 calc R
H35C H 0.7438 0.0002 0.2783 0.037 Uiso 1 1 calc R
C36 C 0.6588(2) -0.04445(18) 0.45992(13) 0.0247(5) Uani 1 1 d .
H36A H 0.5816 -0.0947 0.4473 0.037 Uiso 1 1 calc R
H36B H 0.6418 -0.0018 0.5037 0.037 Uiso 1 1 calc R
H36C H 0.7321 -0.0805 0.4732 0.037 Uiso 1 1 calc R
C37 C 0.22126(19) -0.01200(15) 0.29518(12) 0.0147(4) Uani 1 1 d .
C38 C 0.2434(2) -0.12398(15) 0.28646(13) 0.0207(5) Uani 1 1 d .
H38A H 0.2673 -0.1500 0.3367 0.031 Uiso 1 1 calc R
H38B H 0.3135 -0.1278 0.2510 0.031 Uiso 1 1 calc R
H38C H 0.1636 -0.1657 0.2661 0.031 Uiso 1 1 calc R
C39 C 0.1116(2) -0.00941(17) 0.35142(13) 0.0226(5) Uani 1 1 d .
H39A H 0.1384 -0.0334 0.4018 0.034 Uiso 1 1 calc R
H39B H 0.0335 -0.0542 0.3320 0.034 Uiso 1 1 calc R
H39C H 0.0930 0.0610 0.3564 0.034 Uiso 1 1 calc R
C40 C 0.1802(2) 0.02364(17) 0.21570(12) 0.0228(5) Uani 1 1 d .
H40A H 0.1559 0.0925 0.2202 0.034 Uiso 1 1 calc R
H40B H 0.1058 -0.0242 0.1950 0.034 Uiso 1 1 calc R
H40C H 0.2526 0.0255 0.1811 0.034 Uiso 1 1 calc R
C41 C 0.4645(2) 0.28328(19) 0.16398(14) 0.0287(5) Uani 1 1 d .
H41A H 0.4967 0.2267 0.1935 0.034 Uiso 1 1 calc R
C42 C 0.4377(3) 0.2470(2) 0.08357(16) 0.0466(7) Uani 1 1 d .
H42A H 0.3693 0.1872 0.0821 0.070 Uiso 1 1 calc R
H42B H 0.5169 0.2277 0.0626 0.070 Uiso 1 1 calc R
H42C H 0.4093 0.3020 0.0527 0.070 Uiso 1 1 calc R
C43 C 0.5652(2) 0.3776(2) 0.17356(17) 0.0398(7) Uani 1 1 d .
H43A H 0.5820 0.3935 0.2284 0.060 Uiso 1 1 calc R
H43B H 0.5335 0.4357 0.1482 0.060 Uiso 1 1 calc R
H43C H 0.6457 0.3649 0.1503 0.060 Uiso 1 1 calc R
C44 C -0.0161(2) 0.26062(19) 0.14509(14) 0.0290(6) Uani 1 1 d .
H44A H -0.0242 0.3307 0.1255 0.035 Uiso 1 1 calc R
C45 C 0.0309(3) 0.2005(2) 0.08101(15) 0.0431(7) Uani 1 1 d .
H45A H 0.1162 0.2344 0.0659 0.065 Uiso 1 1 calc R
H45B H -0.0307 0.1970 0.0369 0.065 Uiso 1 1 calc R
H45C H 0.0378 0.1309 0.0984 0.065 Uiso 1 1 calc R
C46 C -0.1444(3) 0.2150(3) 0.1736(2) 0.0705(11) Uani 1 1 d .
H46A H -0.1704 0.2597 0.2136 0.106 Uiso 1 1 calc R
H46B H -0.1382 0.1472 0.1951 0.106 Uiso 1 1 calc R
H46C H -0.2092 0.2078 0.1310 0.106 Uiso 1 1 calc R
C1S C 0.3474(7) 0.0062(5) -0.0584(4) 0.064(2) Uani 0.50 1 d P
C2S C 0.3868(3) -0.0302(2) 0.0071(2) 0.0529(8) Uani 1 1 d .
C3S C 0.4221(7) -0.0661(5) 0.0729(4) 0.0495(16) Uani 0.50 1 d P
C4S C 0.5418(4) -0.0511(3) 0.1151(3) 0.0831(13) Uani 1 1 d .
C5S C 0.5047(6) -0.0142(4) 0.0448(3) 0.0384(13) Uani 0.50 1 d P
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
O3 Ti O4 104.87(7) . .
O3 Ti O1 97.05(6) . .
O4 Ti O1 96.22(6) . .
O3 Ti O2 95.66(6) . .
O4 Ti O2 98.53(6) . .
O1 Ti O2 157.36(6) . .
O3 Ti N1 168.25(6) . .
O4 Ti N1 86.29(6) . .
O1 Ti N1 77.76(6) . .
O2 Ti N1 86.13(6) . .
O3 Ti N4 87.24(6) . .
O4 Ti N4 167.70(7) . .
O1 Ti N4 84.21(6) . .
O2 Ti N4 77.76(6) . .
N1 Ti N4 81.78(6) . .
C1 O1 Ti 130.61(12) . .
C21 O2 Ti 125.81(12) . .
C41 O3 Ti 166.83(14) . .
C44 O4 Ti 156.91(15) . .
N2 N1 C7 103.31(15) . .
N2 N1 Ti 121.72(12) . .
C7 N1 Ti 133.79(13) . .
N3 N2 N1 115.67(15) . .
N3 N2 C2 119.61(16) . .
N1 N2 C2 124.66(16) . .
N2 N3 C12 103.94(16) . .
N5 N4 C27 103.59(15) . .
N5 N4 Ti 120.21(12) . .
C27 N4 Ti 134.01(13) . .
N6 N5 N4 115.86(15) . .
N6 N5 C22 119.55(15) . .
N4 N5 C22 124.58(15) . .
N5 N6 C32 103.38(15) . .
O1 C1 C2 121.97(17) . .
O1 C1 C6 120.06(17) . .
C2 C1 C6 117.96(17) . .
C1 C2 C3 122.39(18) . .
C1 C2 N2 120.88(17) . .
C3 C2 N2 116.63(17) . .
C4 C3 C2 119.95(19) . .
C4 C3 H3B 120.0 . .
C2 C3 H3B 120.0 . .
C3 C4 C5 117.56(18) . .
C3 C4 C13 123.23(18) . .
C5 C4 C13 119.18(17) . .
C6 C5 C4 124.14(19) . .
C6 C5 H5A 117.9 . .
C4 C5 H5A 117.9 . .
C5 C6 C1 118.00(18) . .
C5 C6 C17 121.87(18) . .
C1 C6 C17 120.13(17) . .
N1 C7 C8 131.23(19) . .
N1 C7 C12 107.94(17) . .
C8 C7 C12 120.82(18) . .
C9 C8 C7 116.6(2) . .
C9 C8 H8A 121.7 . .
C7 C8 H8A 121.7 . .
C8 C9 C10 122.6(2) . .
C8 C9 H9A 118.7 . .
C10 C9 H9A 118.7 . .
C11 C10 C9 121.5(2) . .
C11 C10 H10A 119.3 . .
C9 C10 H10A 119.3 . .
C10 C11 C12 116.9(2) . .
C10 C11 H11A 121.5 . .
C12 C11 H11A 121.5 . .
N3 C12 C11 129.23(19) . .
N3 C12 C7 109.14(17) . .
C11 C12 C7 121.60(19) . .
C14 C13 C4 112.26(16) . .
C14 C13 C16 108.40(17) . .
C4 C13 C16 108.97(16) . .
C14 C13 C15 108.65(16) . .
C4 C13 C15 109.81(16) . .
C16 C13 C15 108.68(17) . .
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 . .
C20 C17 C18 106.85(18) . .
C20 C17 C6 110.29(17) . .
C18 C17 C6 111.52(17) . .
C20 C17 C19 110.08(18) . .
C18 C17 C19 107.70(18) . .
C6 C17 C19 110.30(17) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O2 C21 C22 121.82(17) . .
O2 C21 C26 120.81(17) . .
C22 C21 C26 117.37(17) . .
C23 C22 C21 122.81(17) . .
C23 C22 N5 116.29(16) . .
C21 C22 N5 120.90(17) . .
C24 C23 C22 120.06(18) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 117.26(18) . .
C23 C24 C33 123.07(17) . .
C25 C24 C33 119.64(17) . .
C26 C25 C24 124.31(18) . .
C26 C25 H25A 117.8 . .
C24 C25 H25A 117.8 . .
C25 C26 C21 118.13(17) . .
C25 C26 C37 121.27(17) . .
C21 C26 C37 120.60(17) . .
N4 C27 C32 107.69(17) . .
N4 C27 C28 131.41(18) . .
C32 C27 C28 120.88(18) . .
C29 C28 C27 116.33(18) . .
C29 C28 H28A 121.8 . .
C27 C28 H28A 121.8 . .
C28 C29 C30 122.73(19) . .
C28 C29 H29A 118.6 . .
C30 C29 H29A 118.6 . .
C31 C30 C29 121.83(19) . .
C31 C30 H30A 119.1 . .
C29 C30 H30A 119.1 . .
C30 C31 C32 116.41(19) . .
C30 C31 H31A 121.8 . .
C32 C31 H31A 121.8 . .
N6 C32 C27 109.46(17) . .
N6 C32 C31 128.73(18) . .
C27 C32 C31 121.80(18) . .
C24 C33 C34 112.28(17) . .
C24 C33 C35 110.27(17) . .
C34 C33 C35 108.39(18) . .
C24 C33 C36 108.64(17) . .
C34 C33 C36 108.23(17) . .
C35 C33 C36 108.96(18) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C40 C37 C38 107.28(17) . .
C40 C37 C39 110.21(17) . .
C38 C37 C39 107.74(17) . .
C40 C37 C26 109.76(16) . .
C38 C37 C26 111.68(16) . .
C39 C37 C26 110.12(16) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O3 C41 C42 110.1(2) . .
O3 C41 C43 109.02(19) . .
C42 C41 C43 114.5(2) . .
O3 C41 H41A 107.7 . .
C42 C41 H41A 107.7 . .
C43 C41 H41A 107.7 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O4 C44 C46 109.0(2) . .
O4 C44 C45 109.99(19) . .
C46 C44 C45 114.1(3) . .
O4 C44 H44A 107.8 . .
C46 C44 H44A 107.8 . .
C45 C44 H44A 107.8 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C2S C1S C5S 63.9(4) . 2_655
C2S C1S C4S 116.2(5) . 2_655
C5S C1S C4S 52.3(4) 2_655 2_655
C3S C2S C1S 178.1(6) . .
C3S C2S C5S 50.7(4) . .
C1S C2S C5S 130.8(5) . .
C3S C2S C5S 116.7(5) . 2_655
C1S C2S C5S 65.2(4) . 2_655
C5S C2S C5S 67.7(4) . 2_655
C5S C3S C2S 67.1(5) . .
C5S C3S C4S 64.5(5) . .
C2S C3S C4S 131.6(6) . .
C5S C4S C3S 48.3(4) . .
C5S C4S C1S 61.8(4) . 2_655
C3S C4S C1S 108.2(4) . 2_655
C3S C5S C2S 62.1(5) . .
C3S C5S C4S 67.2(5) . .
C2S C5S C4S 129.3(6) . .
C3S C5S C2S 164.6(6) . 2_655
C2S C5S C2S 112.3(4) . 2_655
C4S C5S C2S 116.8(5) . 2_655
C3S C5S C1S 130.1(6) . 2_655
C2S C5S C1S 159.2(5) . 2_655
C4S C5S C1S 65.9(4) . 2_655
C2S C5S C1S 50.9(4) 2_655 2_655
C3S C5S C5S 121.1(7) . 2_655
C2S C5S C5S 61.0(4) . 2_655
C4S C5S C5S 164.0(7) . 2_655
C2S C5S C5S 51.3(4) 2_655 2_655
C1S C5S C5S 101.2(6) 2_655 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti O3 1.7692(14) .
Ti O4 1.7807(14) .
Ti O1 1.9201(14) .
Ti O2 1.9277(14) .
Ti N1 2.2926(17) .
Ti N4 2.2946(16) .
O1 C1 1.331(2) .
O2 C21 1.334(2) .
O3 C41 1.421(3) .
O4 C44 1.412(2) .
N1 N2 1.356(2) .
N1 C7 1.362(2) .
N2 N3 1.328(2) .
N2 C2 1.435(2) .
N3 C12 1.349(3) .
N4 N5 1.354(2) .
N4 C27 1.360(2) .
N5 N6 1.331(2) .
N5 C22 1.434(2) .
N6 C32 1.354(2) .
C1 C2 1.400(3) .
C1 C6 1.424(3) .
C2 C3 1.402(3) .
C3 C4 1.381(3) .
C3 H3B 0.9500 .
C4 C5 1.404(3) .
C4 C13 1.532(3) .
C5 C6 1.384(3) .
C5 H5A 0.9500 .
C6 C17 1.536(3) .
C7 C8 1.411(3) .
C7 C12 1.410(3) .
C8 C9 1.365(3) .
C8 H8A 0.9500 .
C9 C10 1.424(3) .
C9 H9A 0.9500 .
C10 C11 1.363(3) .
C10 H10A 0.9500 .
C11 C12 1.408(3) .
C11 H11A 0.9500 .
C13 C14 1.525(3) .
C13 C16 1.537(3) .
C13 C15 1.539(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 C20 1.532(3) .
C17 C18 1.534(3) .
C17 C19 1.540(3) .
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 C22 1.403(3) .
C21 C26 1.423(3) .
C22 C23 1.398(3) .
C23 C24 1.380(3) .
C23 H23A 0.9500 .
C24 C25 1.401(3) .
C24 C33 1.527(3) .
C25 C26 1.387(3) .
C25 H25A 0.9500 .
C26 C37 1.539(3) .
C27 C32 1.410(3) .
C27 C28 1.413(3) .
C28 C29 1.366(3) .
C28 H28A 0.9500 .
C29 C30 1.419(3) .
C29 H29A 0.9500 .
C30 C31 1.367(3) .
C30 H30A 0.9500 .
C31 C32 1.410(3) .
C31 H31A 0.9500 .
C33 C34 1.528(3) .
C33 C35 1.532(3) .
C33 C36 1.535(3) .
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 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C40 1.532(3) .
C37 C38 1.534(3) .
C37 C39 1.535(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.479(4) .
C41 C43 1.506(3) .
C41 H41A 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C46 1.486(4) .
C44 C45 1.500(4) .
C44 H44A 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C1S C2S 1.317(7) .
C1S C5S 1.539(9) 2_655
C1S C4S 1.594(9) 2_655
C2S C3S 1.305(7) .
C2S C5S 1.360(7) .
C2S C5S 1.523(7) 2_655
C3S C5S 1.143(8) .
C3S C4S 1.412(8) .
C4S C5S 1.383(7) .
C4S C1S 1.594(9) 2_655
C5S C2S 1.523(7) 2_655
C5S C1S 1.539(9) 2_655
C5S C5S 1.611(11) 2_655
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_4
O3 Ti O1 C1 137.62(16) . .
O4 Ti O1 C1 31.75(17) . .
O2 Ti O1 C1 -98.7(2) . .
N1 Ti O1 C1 -53.07(16) . .
N4 Ti O1 C1 -135.89(16) . .
O3 Ti O2 C21 27.24(16) . .
O4 Ti O2 C21 133.24(15) . .
O1 Ti O2 C21 -96.7(2) . .
N1 Ti O2 C21 -141.10(15) . .
N4 Ti O2 C21 -58.69(15) . .
O4 Ti O3 C41 -146.0(6) . .
O1 Ti O3 C41 115.7(6) . .
O2 Ti O3 C41 -45.6(6) . .
N1 Ti O3 C41 52.7(8) . .
N4 Ti O3 C41 31.8(6) . .
O3 Ti O4 C44 -56.0(4) . .
O1 Ti O4 C44 43.0(4) . .
O2 Ti O4 C44 -154.2(4) . .
N1 Ti O4 C44 120.3(4) . .
N4 Ti O4 C44 134.4(4) . .
O3 Ti N1 N2 100.4(3) . .
O4 Ti N1 N2 -61.56(14) . .
O1 Ti N1 N2 35.63(14) . .
O2 Ti N1 N2 -160.38(14) . .
N4 Ti N1 N2 121.45(14) . .
O3 Ti N1 C7 -94.2(3) . .
O4 Ti N1 C7 103.80(18) . .
O1 Ti N1 C7 -159.00(18) . .
O2 Ti N1 C7 4.98(17) . .
N4 Ti N1 C7 -73.19(17) . .
C7 N1 N2 N3 -1.0(2) . .
Ti N1 N2 N3 168.21(12) . .
C7 N1 N2 C2 175.95(17) . .
Ti N1 N2 C2 -14.8(2) . .
N1 N2 N3 C12 0.8(2) . .
C2 N2 N3 C12 -176.28(16) . .
O3 Ti N4 N5 -57.20(14) . .
O4 Ti N4 N5 112.8(3) . .
O1 Ti N4 N5 -154.58(14) . .
O2 Ti N4 N5 39.19(13) . .
N1 Ti N4 N5 127.00(14) . .
O3 Ti N4 C27 102.93(19) . .
O4 Ti N4 C27 -87.1(4) . .
O1 Ti N4 C27 5.55(18) . .
O2 Ti N4 C27 -160.67(19) . .
N1 Ti N4 C27 -72.87(18) . .
C27 N4 N5 N6 -1.2(2) . .
Ti N4 N5 N6 164.23(12) . .
C27 N4 N5 C22 179.59(17) . .
Ti N4 N5 C22 -15.0(2) . .
N4 N5 N6 C32 0.7(2) . .
C22 N5 N6 C32 179.96(17) . .
Ti O1 C1 C2 45.6(3) . .
Ti O1 C1 C6 -135.96(16) . .
O1 C1 C2 C3 177.73(18) . .
C6 C1 C2 C3 -0.7(3) . .
O1 C1 C2 N2 1.6(3) . .
C6 C1 C2 N2 -176.85(17) . .
N3 N2 C2 C1 165.45(17) . .
N1 N2 C2 C1 -11.4(3) . .
N3 N2 C2 C3 -10.9(3) . .
N1 N2 C2 C3 172.26(17) . .
C1 C2 C3 C4 0.3(3) . .
N2 C2 C3 C4 176.63(17) . .
C2 C3 C4 C5 0.5(3) . .
C2 C3 C4 C13 -177.41(18) . .
C3 C4 C5 C6 -1.0(3) . .
C13 C4 C5 C6 177.00(18) . .
C4 C5 C6 C1 0.6(3) . .
C4 C5 C6 C17 -179.31(19) . .
O1 C1 C6 C5 -178.23(17) . .
C2 C1 C6 C5 0.2(3) . .
O1 C1 C6 C17 1.7(3) . .
C2 C1 C6 C17 -179.83(17) . .
N2 N1 C7 C8 -178.0(2) . .
Ti N1 C7 C8 14.8(3) . .
N2 N1 C7 C12 0.7(2) . .
Ti N1 C7 C12 -166.53(13) . .
N1 C7 C8 C9 176.9(2) . .
C12 C7 C8 C9 -1.6(3) . .
C7 C8 C9 C10 1.2(3) . .
C8 C9 C10 C11 0.5(3) . .
C9 C10 C11 C12 -1.8(3) . .
N2 N3 C12 C11 177.7(2) . .
N2 N3 C12 C7 -0.3(2) . .
C10 C11 C12 N3 -176.5(2) . .
C10 C11 C12 C7 1.3(3) . .
N1 C7 C12 N3 -0.3(2) . .
C8 C7 C12 N3 178.57(18) . .
N1 C7 C12 C11 -178.49(18) . .
C8 C7 C12 C11 0.4(3) . .
C3 C4 C13 C14 1.8(3) . .
C5 C4 C13 C14 -176.10(18) . .
C3 C4 C13 C16 121.9(2) . .
C5 C4 C13 C16 -56.0(2) . .
C3 C4 C13 C15 -119.2(2) . .
C5 C4 C13 C15 62.9(2) . .
C5 C6 C17 C20 -118.4(2) . .
C1 C6 C17 C20 61.7(2) . .
C5 C6 C17 C18 0.2(3) . .
C1 C6 C17 C18 -179.77(19) . .
C5 C6 C17 C19 119.8(2) . .
C1 C6 C17 C19 -60.1(2) . .
Ti O2 C21 C22 52.4(2) . .
Ti O2 C21 C26 -127.77(16) . .
O2 C21 C22 C23 177.46(18) . .
C26 C21 C22 C23 -2.4(3) . .
O2 C21 C22 N5 -1.3(3) . .
C26 C21 C22 N5 178.81(17) . .
N6 N5 C22 C23 -10.4(3) . .
N4 N5 C22 C23 168.74(17) . .
N6 N5 C22 C21 168.41(18) . .
N4 N5 C22 C21 -12.4(3) . .
C21 C22 C23 C24 0.5(3) . .
N5 C22 C23 C24 179.28(18) . .
C22 C23 C24 C25 1.4(3) . .
C22 C23 C24 C33 -176.45(18) . .
C23 C24 C25 C26 -1.2(3) . .
C33 C24 C25 C26 176.66(19) . .
C24 C25 C26 C21 -0.7(3) . .
C24 C25 C26 C37 179.27(19) . .
O2 C21 C26 C25 -177.40(18) . .
C22 C21 C26 C25 2.5(3) . .
O2 C21 C26 C37 2.6(3) . .
C22 C21 C26 C37 -177.53(17) . .
N5 N4 C27 C32 1.1(2) . .
Ti N4 C27 C32 -161.27(14) . .
N5 N4 C27 C28 -177.5(2) . .
Ti N4 C27 C28 20.1(3) . .
N4 C27 C28 C29 178.4(2) . .
C32 C27 C28 C29 -0.1(3) . .
C27 C28 C29 C30 0.7(3) . .
C28 C29 C30 C31 -0.2(3) . .
C29 C30 C31 C32 -0.8(3) . .
N5 N6 C32 C27 0.1(2) . .
N5 N6 C32 C31 178.9(2) . .
N4 C27 C32 N6 -0.8(2) . .
C28 C27 C32 N6 177.97(18) . .
N4 C27 C32 C31 -179.74(18) . .
C28 C27 C32 C31 -1.0(3) . .
C30 C31 C32 N6 -177.3(2) . .
C30 C31 C32 C27 1.4(3) . .
C23 C24 C33 C34 -7.2(3) . .
C25 C24 C33 C34 175.01(19) . .
C23 C24 C33 C35 -128.2(2) . .
C25 C24 C33 C35 54.0(2) . .
C23 C24 C33 C36 112.4(2) . .
C25 C24 C33 C36 -65.3(2) . .
C25 C26 C37 C40 -119.9(2) . .
C21 C26 C37 C40 60.1(2) . .
C25 C26 C37 C38 -1.1(3) . .
C21 C26 C37 C38 178.91(18) . .
C25 C26 C37 C39 118.6(2) . .
C21 C26 C37 C39 -61.4(2) . .
Ti O3 C41 C42 157.2(5) . .
Ti O3 C41 C43 -76.4(7) . .
Ti O4 C44 C46 -158.3(3) . .
Ti O4 C44 C45 75.9(4) . .
C5S C1S C2S C3S 161(14) 2_655 .
C4S C1S C2S C3S 163(14) 2_655 .
C5S C1S C2S C5S 17.7(7) 2_655 .
C4S C1S C2S C5S 19.0(8) 2_655 .
C4S C1S C2S C5S 1.3(4) 2_655 2_655
C1S C2S C3S C5S -145(14) . .
C5S C2S C3S C5S 16.4(6) 2_655 .
C1S C2S C3S C4S -144(14) . .
C5S C2S C3S C4S 1.0(5) . .
C5S C2S C3S C4S 17.4(8) 2_655 .
C2S C3S C4S C5S -1.0(5) . .
C5S C3S C4S C1S -16.3(5) . 2_655
C2S C3S C4S C1S -17.3(8) . 2_655
C4S C3S C5S C2S -179.2(4) . .
C2S C3S C5S C4S 179.2(4) . .
C2S C3S C5S C2S -72(2) . 2_655
C4S C3S C5S C2S 108(2) . 2_655
C2S C3S C5S C1S -159.6(7) . 2_655
C4S C3S C5S C1S 21.2(6) . 2_655
C2S C3S C5S C5S -16.2(6) . 2_655
C4S C3S C5S C5S 164.6(7) . 2_655
C1S C2S C5S C3S 178.5(6) . .
C5S C2S C5S C3S -164.2(6) 2_655 .
C3S C2S C5S C4S -0.9(5) . .
C1S C2S C5S C4S 177.6(6) . .
C5S C2S C5S C4S -165.1(8) 2_655 .
C3S C2S C5S C2S 164.2(6) . 2_655
C1S C2S C5S C2S -17.3(7) . 2_655
C5S C2S C5S C2S 0.0 2_655 2_655
C3S C2S C5S C1S 131.2(16) . 2_655
C1S C2S C5S C1S -50.2(18) . 2_655
C5S C2S C5S C1S -32.9(13) 2_655 2_655
C3S C2S C5S C5S 164.2(6) . 2_655
C1S C2S C5S C5S -17.3(7) . 2_655
C1S C4S C5S C3S 162.4(5) 2_655 .
C3S C4S C5S C2S 0.9(5) . .
C1S C4S C5S C2S 163.3(6) 2_655 .
C3S C4S C5S C2S -163.7(6) . 2_655
C1S C4S C5S C2S -1.3(4) 2_655 2_655
C3S C4S C5S C1S -162.4(5) . 2_655
C3S C4S C5S C5S -125(3) . 2_655
C1S C4S C5S C5S 38(3) 2_655 2_655
