#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178687 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079857.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_4079857
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         'C40 H48 Cl2 N6 O4 Ti, C7 H8'
_chemical_formula_sum            'C47 H56 Cl2 N6 O4 Ti'
_chemical_formula_weight         887.78
_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                110.5220(10)
_cell_angle_beta                 103.2660(10)
_cell_angle_gamma                99.3740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0672(2)
_cell_length_b                   15.4800(3)
_cell_length_c                   16.4468(4)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.39
_cell_volume                     2251.58(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_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41231
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0567
_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)+(0.0622P)²+2.2113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                7793
_reflns_number_total             11191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300962k_si_002.cif
_cod_data_source_block           yu148_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_original_cell_volume        2251.58(8)
_cod_database_code               4079857
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.07890(5) 0.22982(3) 0.24005(3) 0.02004(11) Uani 1 1 d . A .
Cl1 Cl 0.35371(8) 0.25700(6) 0.64310(5) 0.04027(19) Uani 1 1 d . . .
Cl2 Cl 0.08354(8) 0.66497(5) 0.31330(5) 0.03376(17) Uani 1 1 d . . .
O1 O 0.12748(18) 0.33134(12) 0.20195(11) 0.0227(4) Uani 1 1 d . . .
O2 O 0.05905(18) 0.17367(12) 0.32498(12) 0.0220(4) Uani 1 1 d . . .
O3 O -0.09687(19) 0.18026(13) 0.16553(13) 0.0312(4) Uani 1 1 d . . .
O4 O 0.17636(19) 0.15608(12) 0.18478(12) 0.0259(4) Uani 1 1 d . . .
N1 N 0.2922(2) 0.32223(14) 0.34925(13) 0.0185(4) Uani 1 1 d . . .
N2 N 0.3950(2) 0.37411(14) 0.33182(13) 0.0193(4) Uani 1 1 d . A .
N3 N 0.5203(2) 0.40923(16) 0.39532(14) 0.0249(5) Uani 1 1 d . . .
N4 N -0.0111(2) 0.33590(14) 0.33646(14) 0.0198(4) Uani 1 1 d . . .
N5 N -0.0995(2) 0.30785(15) 0.37861(15) 0.0229(4) Uani 1 1 d . A .
N6 N -0.1659(2) 0.37071(16) 0.41632(18) 0.0309(5) Uani 1 1 d . . .
C1 C 0.2447(3) 0.36669(17) 0.18682(16) 0.0220(5) Uani 1 1 d . A .
C2 C 0.3787(3) 0.38983(17) 0.24947(16) 0.0219(5) Uani 1 1 d . . .
C3 C 0.5022(3) 0.43064(19) 0.23689(19) 0.0289(6) Uani 1 1 d . A .
H3B H 0.5916 0.4446 0.2805 0.035 Uiso 1 1 calc R . .
C4 C 0.4941(3) 0.4506(2) 0.1607(2) 0.0373(7) Uani 1 1 d . . .
C5 C 0.3610(4) 0.4268(2) 0.0975(2) 0.0365(7) Uani 1 1 d . A .
H5A H 0.3557 0.4407 0.0452 0.044 Uiso 1 1 calc R . .
C6 C 0.2351(3) 0.38383(18) 0.10625(18) 0.0292(6) Uani 1 1 d . . .
C7 C 0.3590(2) 0.32599(17) 0.43267(16) 0.0190(5) Uani 1 1 d . A .
C8 C 0.3090(3) 0.28640(18) 0.48923(17) 0.0219(5) Uani 1 1 d . . .
H8A H 0.2138 0.2500 0.4720 0.026 Uiso 1 1 calc R A .
C9 C 0.4062(3) 0.3039(2) 0.56996(17) 0.0260(5) Uani 1 1 d . A .
C10 C 0.5491(3) 0.3574(2) 0.59831(18) 0.0325(6) Uani 1 1 d . . .
H10A H 0.6113 0.3668 0.6555 0.039 Uiso 1 1 calc R A .
C11 C 0.5977(3) 0.3952(2) 0.54459(18) 0.0319(6) Uani 1 1 d . A .
H11A H 0.6934 0.4309 0.5626 0.038 Uiso 1 1 calc R . .
C12 C 0.5000(3) 0.37929(18) 0.46031(16) 0.0228(5) Uani 1 1 d . A .
C13 C 0.6263(4) 0.4960(3) 0.1460(3) 0.0568(10) Uani 1 1 d . A .
H13A H 0.7100 0.4966 0.1908 0.085 Uiso 1 1 calc R . .
H13B H 0.6273 0.5619 0.1537 0.085 Uiso 1 1 calc R . .
H13C H 0.6274 0.4591 0.0842 0.085 Uiso 1 1 calc R . .
C14 C 0.0930(4) 0.3544(2) 0.03256(19) 0.0373(7) Uani 1 1 d . A .
C15 C -0.0093(4) 0.4076(2) 0.0709(2) 0.0465(9) Uani 1 1 d . . .
H15A H -0.0282 0.3898 0.1196 0.070 Uiso 1 1 calc R A .
H15B H -0.0982 0.3902 0.0220 0.070 Uiso 1 1 calc R . .
H15C H 0.0332 0.4767 0.0956 0.070 Uiso 1 1 calc R . .
C16 C 0.1094(5) 0.3773(3) -0.0495(2) 0.0588(11) Uani 1 1 d . . .
H16A H 0.1500 0.4463 -0.0286 0.088 Uiso 1 1 calc R A .
H16B H 0.0164 0.3577 -0.0953 0.088 Uiso 1 1 calc R . .
H16C H 0.1723 0.3426 -0.0765 0.088 Uiso 1 1 calc R . .
C17 C 0.0280(4) 0.2457(2) -0.00475(19) 0.0405(8) Uani 1 1 d . . .
H17A H 0.0145 0.2283 0.0452 0.061 Uiso 1 1 calc R A .
H17B H 0.0918 0.2118 -0.0317 0.061 Uiso 1 1 calc R . .
H17C H -0.0637 0.2277 -0.0515 0.061 Uiso 1 1 calc R . .
C18 C -0.0480(3) 0.15152(17) 0.35513(16) 0.0210(5) Uani 1 1 d . A .
C19 C -0.1291(3) 0.21570(17) 0.38245(17) 0.0221(5) Uani 1 1 d . . .
C20 C -0.2390(3) 0.19505(19) 0.41684(18) 0.0278(6) Uani 1 1 d . A .
H20A H -0.2907 0.2405 0.4356 0.033 Uiso 1 1 calc R . .
C21 C -0.2721(3) 0.1084(2) 0.42337(19) 0.0317(6) Uani 1 1 d . . .
C22 C -0.1928(3) 0.0440(2) 0.39585(18) 0.0315(6) Uani 1 1 d . A .
H22A H -0.2160 -0.0156 0.4006 0.038 Uiso 1 1 calc R . .
C23 C -0.0822(3) 0.06191(18) 0.36187(17) 0.0263(5) Uani 1 1 d . . .
C24 C -0.0216(2) 0.42597(17) 0.34910(18) 0.0218(5) Uani 1 1 d . A .
C25 C 0.0439(3) 0.49325(17) 0.32117(17) 0.0222(5) Uani 1 1 d . . .
H25A H 0.1090 0.4806 0.2877 0.027 Uiso 1 1 calc R A .
C26 C 0.0079(3) 0.57782(18) 0.34524(18) 0.0244(5) Uani 1 1 d . A .
C27 C -0.0893(3) 0.60001(19) 0.3948(2) 0.0313(6) Uani 1 1 d . . .
H27A H -0.1097 0.6604 0.4094 0.038 Uiso 1 1 calc R A .
C28 C -0.1531(3) 0.5346(2) 0.4212(2) 0.0346(7) Uani 1 1 d . A .
H28A H -0.2189 0.5480 0.4540 0.042 Uiso 1 1 calc R . .
C29 C -0.1183(3) 0.44641(19) 0.3984(2) 0.0281(6) Uani 1 1 d . A .
C30 C -0.3887(3) 0.0857(3) 0.4631(2) 0.0458(8) Uani 1 1 d . A .
H30A H -0.4643 0.1146 0.4460 0.069 Uiso 1 1 calc R . .
H30B H -0.3499 0.1118 0.5298 0.069 Uiso 1 1 calc R . .
H30C H -0.4270 0.0162 0.4392 0.069 Uiso 1 1 calc R . .
C31 C 0.0015(3) -0.01166(19) 0.33196(19) 0.0334(7) Uani 1 1 d . A .
C32 C 0.1584(4) 0.0294(2) 0.3871(2) 0.0403(7) Uani 1 1 d . . .
H32A H 0.1686 0.0545 0.4525 0.060 Uiso 1 1 calc R A .
H32B H 0.2001 0.0811 0.3718 0.060 Uiso 1 1 calc R . .
H32C H 0.2073 -0.0212 0.3724 0.060 Uiso 1 1 calc R . .
C33 C -0.0538(5) -0.1029(2) 0.3452(2) 0.0537(10) Uani 1 1 d . . .
H33A H -0.0444 -0.0864 0.4099 0.081 Uiso 1 1 calc R A .
H33B H 0.0015 -0.1484 0.3256 0.081 Uiso 1 1 calc R . .
H33C H -0.1537 -0.1319 0.3087 0.081 Uiso 1 1 calc R . .
C34 C -0.0158(4) -0.0423(2) 0.2294(2) 0.0404(8) Uani 1 1 d . . .
H34A H 0.0211 0.0138 0.2183 0.061 Uiso 1 1 calc R A .
H34B H -0.1164 -0.0702 0.1941 0.061 Uiso 1 1 calc R . .
H34C H 0.0367 -0.0898 0.2106 0.061 Uiso 1 1 calc R . .
C35 C -0.2410(3) 0.1536(3) 0.1138(3) 0.0536(10) Uani 1 1 d . . .
H35A H -0.2477 0.1361 0.0481 0.064 Uiso 1 1 calc R . .
C36 C -0.3037(5) 0.2375(4) 0.1448(6) 0.145(3) Uani 1 1 d . . .
H36A H -0.2446 0.2939 0.1439 0.218 Uiso 1 1 calc R . .
H36B H -0.3073 0.2510 0.2069 0.218 Uiso 1 1 calc R . .
H36C H -0.3997 0.2218 0.1035 0.218 Uiso 1 1 calc R . .
C37 C -0.3165(3) 0.0668(2) 0.1232(2) 0.0430(8) Uani 1 1 d . . .
H37A H -0.2674 0.0166 0.1070 0.065 Uiso 1 1 calc R . .
H37B H -0.4142 0.0433 0.0822 0.065 Uiso 1 1 calc R . .
H37C H -0.3171 0.0841 0.1864 0.065 Uiso 1 1 calc R . .
C38 C 0.2689(6) 0.1065(4) 0.1654(4) 0.0242(10) Uani 0.50 1 d P A 1
H38A H 0.2232 0.0395 0.1428 0.029 Uiso 0.50 1 d PR A 1
C39 C 0.3090(6) 0.1275(4) 0.0882(4) 0.0298(12) Uani 0.50 1 d P A 1
H39A H 0.2247 0.1094 0.0378 0.045 Uiso 0.50 1 d PR A 1
H39B H 0.3525 0.1948 0.1101 0.045 Uiso 0.50 1 d PR A 1
H39C H 0.3738 0.0921 0.0684 0.045 Uiso 0.50 1 d PR A 1
C40 C 0.3966(6) 0.1329(4) 0.2471(4) 0.0313(12) Uani 0.50 1 d P A 1
H40A H 0.3674 0.1180 0.2933 0.047 Uiso 0.50 1 d PR A 1
H40B H 0.4624 0.0975 0.2292 0.047 Uiso 0.50 1 d PR A 1
H40C H 0.4412 0.2002 0.2708 0.047 Uiso 0.50 1 d PR A 1
C38' C 0.2120(6) 0.0896(4) 0.1041(4) 0.0297(12) Uani 0.50 1 d P A 2
H38B H 0.2616 0.1269 0.0789 0.036 Uiso 0.50 1 d PR A 2
C39' C 0.0734(6) 0.0245(4) 0.0328(4) 0.0296(12) Uani 0.50 1 d P . 2
H39D H 0.0926 -0.0181 -0.0190 0.044 Uiso 0.50 1 d PR . 2
H39E H 0.0238 -0.0121 0.0585 0.044 Uiso 0.50 1 d PR . 2
H39F H 0.0161 0.0621 0.0138 0.044 Uiso 0.50 1 d PR . 2
C40' C 0.3052(7) 0.0358(5) 0.1383(5) 0.0511(18) Uani 0.50 1 d P A 2
H40D H 0.3916 0.0795 0.1831 0.077 Uiso 0.50 1 d PR A 2
H40E H 0.2565 0.0005 0.1654 0.077 Uiso 0.50 1 d PR A 2
H40F H 0.3266 -0.0078 0.0881 0.077 Uiso 0.50 1 d PR A 2
C1S C -0.4101(6) -0.2260(4) 0.0806(4) 0.0989(18) Uani 1 1 d . . .
H1SA H -0.3843 -0.1662 0.0729 0.148 Uiso 1 1 calc R . .
H1SB H -0.4542 -0.2791 0.0205 0.148 Uiso 1 1 calc R . .
H1SC H -0.3248 -0.2375 0.1131 0.148 Uiso 1 1 calc R . .
C2S C -0.5104(4) -0.2188(3) 0.1334(3) 0.0530(9) Uani 1 1 d . . .
C3S C -0.5226(4) -0.1334(2) 0.1859(3) 0.0517(9) Uani 1 1 d . . .
H3SA H -0.4651 -0.0765 0.1890 0.062 Uiso 1 1 calc R . .
C4S C -0.6180(6) -0.1269(3) 0.2358(4) 0.0878(16) Uani 1 1 d . . .
H4SA H -0.6246 -0.0657 0.2722 0.105 Uiso 1 1 calc R . .
C5S C -0.6999(6) -0.2049(3) 0.2333(3) 0.0779(14) Uani 1 1 d . . .
H5SA H -0.7633 -0.1999 0.2684 0.093 Uiso 1 1 calc R . .
C6S C -0.6908(4) -0.2958(3) 0.1769(3) 0.0570(10) Uani 1 1 d . . .
H6SA H -0.7510 -0.3525 0.1724 0.068 Uiso 1 1 calc R . .
C7S C -0.5980(4) -0.3016(2) 0.1306(2) 0.0438(8) Uani 1 1 d . . .
H7SA H -0.5905 -0.3628 0.0948 0.053 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'
Cl Cl 0.1484 0.1585 '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
O3 Ti O4 104.44(9) .
O3 Ti O2 97.70(8) .
O4 Ti O2 97.55(8) .
O3 Ti O1 96.76(8) .
O4 Ti O1 96.95(8) .
O2 Ti O1 156.25(8) .
O3 Ti N1 168.14(8) .
O4 Ti N1 86.77(8) .
O2 Ti N1 84.44(7) .
O1 Ti N1 77.71(7) .
O3 Ti N4 86.06(8) .
O4 Ti N4 169.10(8) .
O2 Ti N4 77.81(7) .
O1 Ti N4 84.52(7) .
N1 Ti N4 82.99(7) .
C1 O1 Ti 131.76(15) .
C18 O2 Ti 132.76(15) .
C35 O3 Ti 171.4(2) .
C38 O4 C38' 38.4(3) .
C38 O4 Ti 165.2(3) .
C38' O4 Ti 156.4(3) .
N2 N1 C7 102.92(18) .
N2 N1 Ti 122.82(14) .
C7 N1 Ti 133.03(16) .
N3 N2 N1 115.92(19) .
N3 N2 C2 119.1(2) .
N1 N2 C2 124.9(2) .
N2 N3 C12 103.81(19) .
N5 N4 C24 103.20(19) .
N5 N4 Ti 122.41(14) .
C24 N4 Ti 132.72(16) .
N6 N5 N4 116.03(19) .
N6 N5 C19 118.8(2) .
N4 N5 C19 125.1(2) .
N5 N6 C29 103.7(2) .
O1 C1 C2 121.5(2) .
O1 C1 C6 120.0(2) .
C2 C1 C6 118.5(2) .
C3 C2 C1 122.5(2) .
C3 C2 N2 116.5(2) .
C1 C2 N2 121.0(2) .
C4 C3 C2 119.7(3) .
C4 C3 H3B 120.2 .
C2 C3 H3B 120.2 .
C3 C4 C5 118.1(3) .
C3 C4 C13 120.7(3) .
C5 C4 C13 121.2(3) .
C4 C5 C6 124.2(2) .
C4 C5 H5A 117.9 .
C6 C5 H5A 117.9 .
C5 C6 C1 117.0(3) .
C5 C6 C14 122.0(2) .
C1 C6 C14 120.9(3) .
N1 C7 C12 108.4(2) .
N1 C7 C8 131.1(2) .
C12 C7 C8 120.6(2) .
C9 C8 C7 115.7(2) .
C9 C8 H8A 122.2 .
C7 C8 H8A 122.2 .
C8 C9 C10 124.1(2) .
C8 C9 Cl1 118.6(2) .
C10 C9 Cl1 117.28(19) .
C11 C10 C9 120.6(2) .
C11 C10 H10A 119.7 .
C9 C10 H10A 119.7 .
C10 C11 C12 117.2(2) .
C10 C11 H11A 121.4 .
C12 C11 H11A 121.4 .
N3 C12 C7 109.0(2) .
N3 C12 C11 129.2(2) .
C7 C12 C11 121.8(2) .
C4 C13 H13A 109.5 .
C4 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C4 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C6 C14 C15 110.6(2) .
C6 C14 C17 110.1(2) .
C15 C14 C17 109.7(3) .
C6 C14 C16 111.7(3) .
C15 C14 C16 107.8(3) .
C17 C14 C16 106.9(2) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C14 C17 H17A 109.5 .
C14 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C14 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
O2 C18 C19 121.5(2) .
O2 C18 C23 120.5(2) .
C19 C18 C23 118.0(2) .
C20 C19 C18 122.4(2) .
C20 C19 N5 116.5(2) .
C18 C19 N5 121.1(2) .
C21 C20 C19 119.6(3) .
C21 C20 H20A 120.2 .
C19 C20 H20A 120.2 .
C20 C21 C22 118.4(2) .
C20 C21 C30 120.3(3) .
C22 C21 C30 121.2(3) .
C23 C22 C21 123.9(2) .
C23 C22 H22A 118.1 .
C21 C22 H22A 118.1 .
C22 C23 C18 117.7(2) .
C22 C23 C31 121.9(2) .
C18 C23 C31 120.4(2) .
N4 C24 C25 131.2(2) .
N4 C24 C29 107.8(2) .
C25 C24 C29 121.1(2) .
C26 C25 C24 115.7(2) .
C26 C25 H25A 122.2 .
C24 C25 H25A 122.2 .
C25 C26 C27 124.3(2) .
C25 C26 Cl2 118.8(2) .
C27 C26 Cl2 116.97(19) .
C28 C27 C26 119.9(2) .
C28 C27 H27A 120.0 .
C26 C27 H27A 120.0 .
C27 C28 C29 117.8(2) .
C27 C28 H28A 121.1 .
C29 C28 H28A 121.1 .
N6 C29 C28 129.4(2) .
N6 C29 C24 109.3(2) .
C28 C29 C24 121.3(2) .
C21 C30 H30A 109.5 .
C21 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C21 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 C23 111.0(2) .
C32 C31 C33 107.9(3) .
C23 C31 C33 111.3(2) .
C32 C31 C34 109.7(3) .
C23 C31 C34 109.9(2) .
C33 C31 C34 106.9(2) .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C31 C34 H34A 109.5 .
C31 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C31 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
O3 C35 C37 108.7(3) .
O3 C35 C36 109.6(3) .
C37 C35 C36 112.8(4) .
O3 C35 H35A 108.6 .
C37 C35 H35A 108.6 .
C36 C35 H35A 108.6 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C35 C37 H37A 109.5 .
C35 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C35 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
O4 C38 C40 112.6(4) .
O4 C38 C39 105.1(4) .
C40 C38 C39 112.1(4) .
O4 C38 H38A 109.1 .
C40 C38 H38A 109.0 .
C39 C38 H38A 108.9 .
O4 C38 H38B 91.1 .
C40 C38 H38B 128.1 .
C39 C38 H38B 17.3 .
H38A C38 H38B 105.0 .
O4 C38 H40D 155.9 .
C40 C38 H40D 43.3 .
C39 C38 H40D 88.1 .
H38A C38 H40D 84.7 .
H38B C38 H40D 104.7 .
C38 C39 H39A 109.0 .
C38 C39 H39B 109.1 .
H39A C39 H39B 109.5 .
C38 C39 H39C 110.3 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C38 C39 H38B 82.9 .
H39A C39 H38B 33.2 .
H39B C39 H38B 100.5 .
H39C C39 H38B 140.0 .
C38 C40 H40A 109.6 .
C38 C40 H40B 109.6 .
H40A C40 H40B 109.5 .
C38 C40 H40C 109.3 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C38 C40 H40D 61.3 .
H40A C40 H40D 123.3 .
H40B C40 H40D 48.3 .
H40C C40 H40D 126.7 .
C40' C38' C39' 112.7(5) .
C40' C38' O4 108.0(5) .
C39' C38' O4 107.5(4) .
C40' C38' H38A 34.8 .
C39' C38' H38A 94.5 .
O4 C38' H38A 87.0 .
C40' C38' H39A 120.0 .
C39' C38' H39A 80.7 .
O4 C38' H39A 123.5 .
H38A C38' H39A 149.2 .
C40' C38' H38B 109.3 .
C39' C38' H38B 109.5 .
O4 C38' H38B 109.6 .
H38A C38' H38B 143.9 .
H39A C38' H38B 29.0 .
C39' C39' C38' 169.8(7) 2
C39' C39' H39D 78.8 2
C38' C39' H39D 109.4 .
C39' C39' H39E 72.5 2
C38' C39' H39E 109.2 .
H39D C39' H39E 109.5 .
C39' C39' H39F 60.8 2
C38' C39' H39F 109.8 .
H39D C39' H39F 109.5 .
H39E C39' H39F 109.5 .
C38' C40' H38A 51.1 .
C38' C40' H40D 110.1 .
H38A C40' H40D 123.2 .
C38' C40' H40E 109.1 .
H38A C40' H40E 58.0 .
H40D C40' H40E 109.5 .
C38' C40' H40F 109.3 .
H38A C40' H40F 127.2 .
H40D C40' H40F 109.5 .
H40E C40' H40F 109.5 .
C2S C1S H1SA 109.5 .
C2S C1S H1SB 109.5 .
H1SA C1S H1SB 109.5 .
C2S C1S H1SC 109.5 .
H1SA C1S H1SC 109.5 .
H1SB C1S H1SC 109.5 .
C3S C2S C7S 117.5(4) .
C3S C2S C1S 121.4(4) .
C7S C2S C1S 121.1(4) .
C2S C3S C4S 121.2(4) .
C2S C3S H3SA 119.4 .
C4S C3S H3SA 119.4 .
C5S C4S C3S 121.1(4) .
C5S C4S H4SA 119.4 .
C3S C4S H4SA 119.4 .
C4S C5S C6S 118.7(4) .
C4S C5S H5SA 120.7 .
C6S C5S H5SA 120.7 .
C7S C6S C5S 119.9(4) .
C7S C6S H6SA 120.0 .
C5S C6S H6SA 120.0 .
C6S C7S C2S 121.5(3) .
C6S C7S H7SA 119.2 .
C2S C7S H7SA 119.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti O3 1.7678(18) .
Ti O4 1.7717(18) .
Ti O2 1.9155(17) .
Ti O1 1.9188(17) .
Ti N1 2.305(2) .
Ti N4 2.313(2) .
Cl1 C9 1.742(3) .
Cl2 C26 1.738(3) .
O1 C1 1.332(3) .
O2 C18 1.330(3) .
O3 C35 1.412(3) .
O4 C38 1.325(5) .
O4 C38' 1.526(6) .
N1 N2 1.351(3) .
N1 C7 1.358(3) .
N2 N3 1.323(3) .
N2 C2 1.436(3) .
N3 C12 1.348(3) .
N4 N5 1.353(3) .
N4 C24 1.361(3) .
N5 N6 1.325(3) .
N5 C19 1.436(3) .
N6 C29 1.347(3) .
C1 C2 1.398(4) .
C1 C6 1.425(3) .
C2 C3 1.393(3) .
C3 C4 1.381(4) .
C3 H3B 0.9500 .
C4 C5 1.393(5) .
C4 C13 1.512(4) .
C5 C6 1.395(4) .
C5 H5A 0.9500 .
C6 C14 1.526(4) .
C7 C12 1.401(3) .
C7 C8 1.417(3) .
C8 C9 1.364(3) .
C8 H8A 0.9500 .
C9 C10 1.416(4) .
C10 C11 1.353(4) .
C10 H10A 0.9500 .
C11 C12 1.416(3) .
C11 H11A 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.532(5) .
C14 C17 1.540(4) .
C14 C16 1.547(4) .
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 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.405(3) .
C18 C23 1.423(3) .
C19 C20 1.395(3) .
C20 C21 1.376(4) .
C20 H20A 0.9500 .
C21 C22 1.394(4) .
C21 C30 1.519(4) .
C22 C23 1.387(4) .
C22 H22A 0.9500 .
C23 C31 1.536(4) .
C24 C25 1.407(3) .
C24 C29 1.410(3) .
C25 C26 1.364(3) .
C25 H25A 0.9500 .
C26 C27 1.420(4) .
C27 C28 1.360(4) .
C27 H27A 0.9500 .
C28 C29 1.409(4) .
C28 H28A 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.527(5) .
C31 C33 1.538(4) .
C31 C34 1.542(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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 C37 1.507(4) .
C35 C36 1.515(7) .
C35 H35A 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C40 1.510(8) .
C38 C39 1.537(7) .
C38 H38A 0.9597 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9601 .
C39 H38B 0.4635 .
C40 H40A 0.9599 .
C40 H40B 0.9598 .
C40 H40C 0.9600 .
C40 H40D 1.0702 .
C38' C40' 1.495(9) .
C38' C39' 1.517(8) .
C38' H38A 1.1665 .
C38' H39A 1.2580 .
C38' H38B 0.9600 .
C39' C39' 1.500(11) 2
C39' H39D 0.9600 .
C39' H39E 0.9600 .
C39' H39F 0.9600 .
C40' H38A 0.8551 .
C40' H40D 0.9600 .
C40' H40E 0.9600 .
C40' H40F 0.9601 .
C1S C2S 1.469(6) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C3S 1.345(5) .
C2S C7S 1.412(5) .
C3S C4S 1.394(6) .
C3S H3SA 0.9500 .
C4S C5S 1.328(6) .
C4S H4SA 0.9500 .
C5S C6S 1.419(6) .
C5S H5SA 0.9500 .
C6S C7S 1.330(5) .
C6S H6SA 0.9500 .
C7S H7SA 0.9500 .
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_4
O3 Ti O1 C1 -138.9(2) .
O4 Ti O1 C1 -33.4(2) .
O2 Ti O1 C1 93.9(3) .
N1 Ti O1 C1 51.8(2) .
N4 Ti O1 C1 135.7(2) .
O3 Ti O2 C18 -33.5(2) .
O4 Ti O2 C18 -139.3(2) .
O1 Ti O2 C18 93.6(3) .
N1 Ti O2 C18 134.8(2) .
N4 Ti O2 C18 50.8(2) .
O4 Ti O3 C35 -165.6(14) .
O2 Ti O3 C35 94.5(14) .
O1 Ti O3 C35 -66.6(14) .
N1 Ti O3 C35 -5.2(16) .
N4 Ti O3 C35 17.3(14) .
O3 Ti O4 C38 -148.1(10) .
O2 Ti O4 C38 -48.1(11) .
O1 Ti O4 C38 113.0(10) .
N1 Ti O4 C38 35.9(10) .
N4 Ti O4 C38 15.9(13) .
O3 Ti O4 C38' 29.6(6) .
O2 Ti O4 C38' 129.6(6) .
O1 Ti O4 C38' -69.3(6) .
N1 Ti O4 C38' -146.4(6) .
N4 Ti O4 C38' -166.4(6) .
O3 Ti N1 N2 -93.6(4) .
O4 Ti N1 N2 67.39(18) .
O2 Ti N1 N2 165.31(18) .
O1 Ti N1 N2 -30.45(17) .
N4 Ti N1 N2 -116.34(18) .
O3 Ti N1 C7 101.4(4) .
O4 Ti N1 C7 -97.6(2) .
O2 Ti N1 C7 0.3(2) .
O1 Ti N1 C7 164.6(2) .
N4 Ti N1 C7 78.7(2) .
C7 N1 N2 N3 0.8(3) .
Ti N1 N2 N3 -168.02(15) .
C7 N1 N2 C2 178.2(2) .
Ti N1 N2 C2 9.4(3) .
N1 N2 N3 C12 -0.4(3) .
C2 N2 N3 C12 -178.0(2) .
O3 Ti N4 N5 67.67(18) .
O4 Ti N4 N5 -96.8(4) .
O2 Ti N4 N5 -31.09(17) .
O1 Ti N4 N5 164.86(18) .
N1 Ti N4 N5 -116.89(18) .
O3 Ti N4 C24 -94.9(2) .
O4 Ti N4 C24 100.6(4) .
O2 Ti N4 C24 166.3(2) .
O1 Ti N4 C24 2.3(2) .
N1 Ti N4 C24 80.5(2) .
C24 N4 N5 N6 0.4(3) .
Ti N4 N5 N6 -166.58(17) .
C24 N4 N5 C19 178.2(2) .
Ti N4 N5 C19 11.3(3) .
N4 N5 N6 C29 -0.1(3) .
C19 N5 N6 C29 -178.1(2) .
Ti O1 C1 C2 -48.0(3) .
Ti O1 C1 C6 133.5(2) .
O1 C1 C2 C3 -177.2(2) .
C6 C1 C2 C3 1.3(4) .
O1 C1 C2 N2 1.5(3) .
C6 C1 C2 N2 -180.0(2) .
N3 N2 C2 C3 8.4(3) .
N1 N2 C2 C3 -169.0(2) .
N3 N2 C2 C1 -170.4(2) .
N1 N2 C2 C1 12.2(4) .
C1 C2 C3 C4 0.8(4) .
N2 C2 C3 C4 -177.9(2) .
C2 C3 C4 C5 -1.5(4) .
C2 C3 C4 C13 179.2(3) .
C3 C4 C5 C6 -0.1(4) .
C13 C4 C5 C6 179.3(3) .
C4 C5 C6 C1 2.2(4) .
C4 C5 C6 C14 -176.7(3) .
O1 C1 C6 C5 175.9(2) .
C2 C1 C6 C5 -2.7(4) .
O1 C1 C6 C14 -5.2(4) .
C2 C1 C6 C14 176.2(2) .
N2 N1 C7 C12 -0.8(2) .
Ti N1 C7 C12 166.27(17) .
N2 N1 C7 C8 179.4(2) .
Ti N1 C7 C8 -13.5(4) .
N1 C7 C8 C9 179.7(2) .
C12 C7 C8 C9 0.0(3) .
C7 C8 C9 C10 -0.2(4) .
C7 C8 C9 Cl1 -179.52(18) .
C8 C9 C10 C11 0.0(4) .
Cl1 C9 C10 C11 179.3(2) .
C9 C10 C11 C12 0.4(4) .
N2 N3 C12 C7 -0.2(3) .
N2 N3 C12 C11 179.8(3) .
N1 C7 C12 N3 0.7(3) .
C8 C7 C12 N3 -179.6(2) .
N1 C7 C12 C11 -179.3(2) .
C8 C7 C12 C11 0.5(4) .
C10 C11 C12 N3 179.4(3) .
C10 C11 C12 C7 -0.6(4) .
C5 C6 C14 C15 -119.4(3) .
C1 C6 C14 C15 61.8(3) .
C5 C6 C14 C17 119.2(3) .
C1 C6 C14 C17 -59.6(3) .
C5 C6 C14 C16 0.6(4) .
C1 C6 C14 C16 -178.3(3) .
Ti O2 C18 C19 -45.7(3) .
Ti O2 C18 C23 135.3(2) .
O2 C18 C19 C20 -178.0(2) .
C23 C18 C19 C20 1.0(4) .
O2 C18 C19 N5 0.1(4) .
C23 C18 C19 N5 179.2(2) .
N6 N5 C19 C20 7.3(3) .
N4 N5 C19 C20 -170.6(2) .
N6 N5 C19 C18 -171.0(2) .
N4 N5 C19 C18 11.2(4) .
C18 C19 C20 C21 -1.1(4) .
N5 C19 C20 C21 -179.3(2) .
C19 C20 C21 C22 0.6(4) .
C19 C20 C21 C30 178.3(3) .
C20 C21 C22 C23 -0.2(4) .
C30 C21 C22 C23 -177.8(3) .
C21 C22 C23 C18 0.1(4) .
C21 C22 C23 C31 -179.7(3) .
O2 C18 C23 C22 178.5(2) .
C19 C18 C23 C22 -0.6(4) .
O2 C18 C23 C31 -1.7(4) .
C19 C18 C23 C31 179.3(2) .
N5 N4 C24 C25 -179.7(3) .
Ti N4 C24 C25 -14.8(4) .
N5 N4 C24 C29 -0.4(3) .
Ti N4 C24 C29 164.53(18) .
N4 C24 C25 C26 179.5(2) .
C29 C24 C25 C26 0.3(4) .
C24 C25 C26 C27 -0.3(4) .
C24 C25 C26 Cl2 -179.87(18) .
C25 C26 C27 C28 -0.1(4) .
Cl2 C26 C27 C28 179.5(2) .
C26 C27 C28 C29 0.5(4) .
N5 N6 C29 C28 179.4(3) .
N5 N6 C29 C24 -0.1(3) .
C27 C28 C29 N6 180.0(3) .
C27 C28 C29 C24 -0.6(4) .
N4 C24 C29 N6 0.4(3) .
C25 C24 C29 N6 179.8(2) .
N4 C24 C29 C28 -179.2(3) .
C25 C24 C29 C28 0.2(4) .
C22 C23 C31 C32 -120.3(3) .
C18 C23 C31 C32 59.9(3) .
C22 C23 C31 C33 -0.1(4) .
C18 C23 C31 C33 -180.0(3) .
C22 C23 C31 C34 118.1(3) .
C18 C23 C31 C34 -61.7(3) .
Ti O3 C35 C37 -117.3(13) .
Ti O3 C35 C36 6.4(16) .
C38' O4 C38 C40 167.6(7) .
Ti O4 C38 C40 -13.8(13) .
C38' O4 C38 C39 45.4(5) .
Ti O4 C38 C39 -136.1(9) .
C38 O4 C38' C40' 19.3(5) .
Ti O4 C38' C40' -159.7(5) .
C38 O4 C38' C39' 141.3(7) .
Ti O4 C38' C39' -37.8(8) .
C40' C38' C39' C39' 157(4) 2
O4 C38' C39' C39' 38(4) 2
C7S C2S C3S C4S 0.1(6) .
C1S C2S C3S C4S 179.9(5) .
C2S C3S C4S C5S 0.1(8) .
C3S C4S C5S C6S -1.3(9) .
C4S C5S C6S C7S 2.4(7) .
C5S C6S C7S C2S -2.2(6) .
C3S C2S C7S C6S 0.9(5) .
C1S C2S C7S C6S -178.8(4) .
