#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513386.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_4513386
loop_
_publ_author_name
'Talsi, Evgenii P.'
'Rybalova, Tatyana V.'
'Bryliakov, Konstantin P.'
_publ_section_title
;
 Isoinversion Behavior in the Enantioselective Oxidations of
 Pyridylmethylthiobenzimidazoles to Chiral Proton Pump Inhibitors on
 Titanium Salalen Complexes
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              4673
_journal_paper_doi               10.1021/acscatal.5b01212
_journal_volume                  5
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C68 H66 Br4 N4 O7 Ti2'
_chemical_formula_sum            'C68 H66 Br4 N4 O7 Ti2'
_chemical_formula_weight         1466.59
_chemical_name_common            (R,R,SN-R,R,SN)-Ti-3A
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                   12.2324(4)
_cell_length_b                   12.2324(4)
_cell_length_c                   45.9762(16)
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.40
_cell_volume                     6879.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            46520
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+0.0630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                5173
_reflns_number_total             5906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5b01212_si_005.cif
_cod_data_source_block           Ti-3A_bryl4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513383--4513387.cif.
;
_cod_original_sg_symbol_H-M      'P4(3)2(1)2 '
_cod_database_code               4513386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -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 0.10867(5) 0.03482(5) 0.036127(11) 0.02752(15) Uani 1 1 d . A .
Br1 Br 0.59238(3) 0.27121(4) 0.114833(9) 0.05588(14) Uani 1 1 d . A .
Br2 Br -0.26831(4) -0.07155(4) 0.164063(10) 0.07432(18) Uani 1 1 d . A .
O4 O 0.08813(19) -0.0152(2) 0.07557(4) 0.0373(6) Uani 1 1 d . . .
O1 O 0.09586(18) 0.09586(18) 0.0000 0.0273(7) Uani 1 2 d S . .
O3 O 0.26241(18) 0.03812(18) 0.04036(4) 0.0330(5) Uani 1 1 d . . .
O2 O 0.0827(2) -0.10509(19) 0.02154(5) 0.0416(6) Uani 1 1 d D . .
N1 N 0.1223(2) 0.2044(2) 0.05169(5) 0.0294(6) Uani 1 1 d . . .
N2 N -0.0627(2) 0.0909(2) 0.04166(5) 0.0330(6) Uani 1 1 d . . .
H2 H -0.0910 0.0952 0.0229 0.040 Uiso 1 1 calc R A .
C1 C 0.0243(3) 0.2705(3) 0.04457(7) 0.0320(8) Uani 1 1 d . A .
H1 H 0.0215 0.2759 0.0229 0.038 Uiso 1 1 calc R . .
C2 C 0.0183(3) 0.3863(3) 0.05603(8) 0.0412(9) Uani 1 1 d . . .
H2A H 0.0807 0.4293 0.0485 0.049 Uiso 1 1 calc R A .
H2B H 0.0226 0.3856 0.0775 0.049 Uiso 1 1 calc R . .
C3 C -0.0889(4) 0.4389(3) 0.04644(9) 0.0542(11) Uani 1 1 d . A .
H3A H -0.0936 0.5137 0.0546 0.065 Uiso 1 1 calc R . .
H3B H -0.0901 0.4448 0.0250 0.065 Uiso 1 1 calc R . .
C4 C -0.1855(4) 0.3738(4) 0.05634(10) 0.0590(12) Uani 1 1 d . . .
H4A H -0.2535 0.4091 0.0493 0.071 Uiso 1 1 calc R A .
H4B H -0.1876 0.3727 0.0779 0.071 Uiso 1 1 calc R . .
C5 C -0.1804(3) 0.2569(4) 0.04492(9) 0.0510(10) Uani 1 1 d . A .
H5A H -0.2429 0.2147 0.0527 0.061 Uiso 1 1 calc R . .
H5B H -0.1863 0.2576 0.0234 0.061 Uiso 1 1 calc R . .
C6 C -0.0741(3) 0.2016(3) 0.05374(7) 0.0341(8) Uani 1 1 d . A .
H6 H -0.0732 0.1955 0.0754 0.041 Uiso 1 1 calc R . .
C7 C 0.2038(3) 0.2478(3) 0.06482(7) 0.0325(8) Uani 1 1 d . A .
H7 H 0.1972 0.3215 0.0711 0.039 Uiso 1 1 calc R . .
C8 C 0.3070(3) 0.1902(3) 0.07071(6) 0.0322(8) Uani 1 1 d . . .
C9 C 0.3327(3) 0.0893(3) 0.05756(6) 0.0298(7) Uani 1 1 d . A .
C10 C 0.4371(3) 0.0425(3) 0.06207(7) 0.0347(8) Uani 1 1 d . . .
C11 C 0.5118(3) 0.0994(3) 0.07934(7) 0.0390(8) Uani 1 1 d . A .
H11 H 0.5823 0.0692 0.0825 0.047 Uiso 1 1 calc R . .
C12 C 0.4857(3) 0.1981(3) 0.09181(7) 0.0399(9) Uani 1 1 d . . .
C13 C 0.3844(3) 0.2454(3) 0.08772(7) 0.0384(8) Uani 1 1 d . A .
H13 H 0.3675 0.3140 0.0963 0.046 Uiso 1 1 calc R . .
C14 C 0.4686(3) -0.0639(3) 0.04889(7) 0.0373(9) Uani 1 1 d . A .
C15 C 0.3989(3) -0.1527(3) 0.04932(8) 0.0469(10) Uani 1 1 d . . .
H15 H 0.3287 -0.1465 0.0580 0.056 Uiso 1 1 calc R A .
C16 C 0.4318(4) -0.2517(3) 0.03696(9) 0.0562(11) Uani 1 1 d . A .
H16 H 0.3835 -0.3125 0.0374 0.067 Uiso 1 1 calc R . .
C17 C 0.5322(4) -0.2626(4) 0.02429(10) 0.0649(13) Uani 1 1 d . . .
H17 H 0.5535 -0.3305 0.0160 0.078 Uiso 1 1 calc R A .
C18 C 0.6026(4) -0.1745(4) 0.02367(9) 0.0629(12) Uani 1 1 d . A .
H18 H 0.6729 -0.1814 0.0151 0.076 Uiso 1 1 calc R . .
C19 C 0.5695(3) -0.0751(4) 0.03582(8) 0.0506(10) Uani 1 1 d . . .
H19 H 0.6174 -0.0141 0.0351 0.061 Uiso 1 1 calc R A .
C20 C -0.1309(3) 0.0079(3) 0.05672(7) 0.0419(9) Uani 1 1 d . A .
H20A H -0.1255 -0.0620 0.0460 0.050 Uiso 1 1 calc R . .
H20B H -0.2082 0.0317 0.0560 0.050 Uiso 1 1 calc R . .
C21 C -0.0997(3) -0.0119(3) 0.08781(7) 0.0398(9) Uani 1 1 d . . .
C22 C -0.1812(3) -0.0216(3) 0.10865(8) 0.0446(9) Uani 1 1 d . A .
H22 H -0.2551 -0.0062 0.1037 0.054 Uiso 1 1 calc R . .
C23 C -0.1551(3) -0.0535(3) 0.13629(8) 0.0467(10) Uani 1 1 d . . .
C24 C -0.0493(4) -0.0754(3) 0.14401(7) 0.0471(10) Uani 1 1 d . A .
H24 H -0.0338 -0.0981 0.1633 0.057 Uiso 1 1 calc R . .
C25 C 0.0372(3) -0.0650(3) 0.12384(7) 0.0350(8) Uani 1 1 d . . .
C26 C 0.0102(3) -0.0289(3) 0.09537(7) 0.0358(9) Uani 1 1 d . A .
C27 C 0.1493(3) -0.0973(3) 0.13236(6) 0.0372(8) Uani 1 1 d . A .
C28 C 0.1643(4) -0.1845(3) 0.15176(8) 0.0533(11) Uani 1 1 d . . .
H28 H 0.1025 -0.2222 0.1592 0.064 Uiso 1 1 calc R A .
C29 C 0.2676(5) -0.2163(4) 0.16009(9) 0.0666(14) Uani 1 1 d . A .
H29 H 0.2759 -0.2747 0.1735 0.080 Uiso 1 1 calc R . .
C30 C 0.3590(4) -0.1650(4) 0.14933(9) 0.0662(14) Uani 1 1 d . . .
H30 H 0.4300 -0.1887 0.1548 0.079 Uiso 1 1 calc R A .
C31 C 0.3458(4) -0.0797(4) 0.13063(9) 0.0632(13) Uani 1 1 d . A .
H31 H 0.4085 -0.0439 0.1230 0.076 Uiso 1 1 calc R . .
C32 C 0.2419(3) -0.0437(3) 0.12239(7) 0.0485(10) Uani 1 1 d . . .
H32 H 0.2347 0.0177 0.1099 0.058 Uiso 1 1 calc R A .
C33A C 0.0559(16) -0.2078(8) 0.0353(3) 0.081(5) Uani 0.559(12) 1 d PD A 1
H33A H -0.0244 -0.2179 0.0349 0.098 Uiso 0.559(12) 1 calc PR A 1
H33B H 0.0788 -0.2049 0.0559 0.098 Uiso 0.559(12) 1 calc PR A 1
C34A C 0.1096(9) -0.3049(5) 0.02091(14) 0.081(4) Uani 0.559(12) 1 d PD A 1
H34A H 0.1041 -0.3687 0.0337 0.098 Uiso 0.559(12) 1 calc PR A 1
H34B H 0.1868 -0.2884 0.0172 0.098 Uiso 0.559(12) 1 calc PR A 1
H34C H 0.0728 -0.3205 0.0024 0.098 Uiso 0.559(12) 1 calc PR A 1
C33B C 0.1011(9) -0.2054(5) 0.03561(14) 0.072(7) Uani 0.441(12) 1 d PRD A 2
H33C H 0.1041 -0.1966 0.0570 0.086 Uiso 0.441(12) 1 calc PR A 2
H33D H 0.1694 -0.2406 0.0288 0.086 Uiso 0.441(12) 1 calc PR A 2
C34B C 0.0059(9) -0.2660(5) 0.02670(14) 0.112(7) Uani 0.441(12) 1 d PRD A 2
H34D H 0.0040 -0.3362 0.0369 0.134 Uiso 0.441(12) 1 calc PR A 2
H34E H 0.0089 -0.2789 0.0057 0.134 Uiso 0.441(12) 1 calc PR A 2
H34F H -0.0600 -0.2240 0.0314 0.134 Uiso 0.441(12) 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'
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'
Br Br -0.2901 2.4595 '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
O1 Ti1 O2 91.92(10) .
O1 Ti1 O3 99.79(10) .
O2 Ti1 O3 103.06(11) .
O1 Ti1 O4 166.41(9) .
O2 Ti1 O4 91.43(10) .
O3 Ti1 O4 92.27(10) .
O1 Ti1 N1 85.24(9) .
O2 Ti1 N1 174.04(11) .
O3 Ti1 N1 82.60(10) .
O4 Ti1 N1 90.16(10) .
O1 Ti1 N2 84.09(8) .
O2 Ti1 N2 99.42(11) .
O3 Ti1 N2 157.01(10) .
O4 Ti1 N2 82.37(9) .
N1 Ti1 N2 75.10(10) .
C26 O4 Ti1 141.0(2) .
Ti1 O1 Ti1 153.61(19) 7
C9 O3 Ti1 135.8(2) .
C33B O2 C33A 22.4(10) .
C33B O2 Ti1 127.5(3) .
C33A O2 Ti1 132.8(5) .
C7 N1 C1 120.5(3) .
C7 N1 Ti1 127.1(2) .
C1 N1 Ti1 112.41(19) .
C6 N2 C20 113.6(3) .
C6 N2 Ti1 114.6(2) .
C20 N2 Ti1 111.9(2) .
C6 N2 H2 105.2 .
C20 N2 H2 105.2 .
Ti1 N2 H2 105.2 .
N1 C1 C2 118.2(3) .
N1 C1 C6 105.9(3) .
C2 C1 C6 112.4(3) .
N1 C1 H1 106.5 .
C2 C1 H1 106.5 .
C6 C1 H1 106.5 .
C1 C2 C3 109.7(3) .
C1 C2 H2A 109.7 .
C3 C2 H2A 109.7 .
C1 C2 H2B 109.7 .
C3 C2 H2B 109.7 .
H2A C2 H2B 108.2 .
C4 C3 C2 111.5(3) .
C4 C3 H3A 109.3 .
C2 C3 H3A 109.3 .
C4 C3 H3B 109.3 .
C2 C3 H3B 109.3 .
H3A C3 H3B 108.0 .
C3 C4 C5 111.2(3) .
C3 C4 H4A 109.4 .
C5 C4 H4A 109.4 .
C3 C4 H4B 109.4 .
C5 C4 H4B 109.4 .
H4A C4 H4B 108.0 .
C6 C5 C4 111.2(3) .
C6 C5 H5A 109.4 .
C4 C5 H5A 109.4 .
C6 C5 H5B 109.4 .
C4 C5 H5B 109.4 .
H5A C5 H5B 108.0 .
N2 C6 C5 113.0(3) .
N2 C6 C1 109.2(3) .
C5 C6 C1 110.7(3) .
N2 C6 H6 107.9 .
C5 C6 H6 107.9 .
C1 C6 H6 107.9 .
N1 C7 C8 123.8(3) .
N1 C7 H7 118.1 .
C8 C7 H7 118.1 .
C13 C8 C9 120.7(3) .
C13 C8 C7 116.9(3) .
C9 C8 C7 122.1(3) .
O3 C9 C8 121.6(3) .
O3 C9 C10 118.8(3) .
C8 C9 C10 119.5(3) .
C11 C10 C9 118.2(3) .
C11 C10 C14 119.9(3) .
C9 C10 C14 121.9(3) .
C12 C11 C10 121.6(3) .
C12 C11 H11 119.2 .
C10 C11 H11 119.2 .
C11 C12 C13 121.3(3) .
C11 C12 Br1 119.0(3) .
C13 C12 Br1 119.6(3) .
C12 C13 C8 118.7(3) .
C12 C13 H13 120.6 .
C8 C13 H13 120.6 .
C19 C14 C15 118.7(4) .
C19 C14 C10 119.7(3) .
C15 C14 C10 121.6(3) .
C14 C15 C16 119.9(4) .
C14 C15 H15 120.1 .
C16 C15 H15 120.1 .
C17 C16 C15 121.1(4) .
C17 C16 H16 119.4 .
C15 C16 H16 119.4 .
C16 C17 C18 119.6(4) .
C16 C17 H17 120.2 .
C18 C17 H17 120.2 .
C17 C18 C19 119.4(4) .
C17 C18 H18 120.3 .
C19 C18 H18 120.3 .
C14 C19 C18 121.3(4) .
C14 C19 H19 119.4 .
C18 C19 H19 119.4 .
N2 C20 C21 114.3(3) .
N2 C20 H20A 108.7 .
C21 C20 H20A 108.7 .
N2 C20 H20B 108.7 .
C21 C20 H20B 108.7 .
H20A C20 H20B 107.6 .
C22 C21 C26 120.3(3) .
C22 C21 C20 119.3(3) .
C26 C21 C20 120.2(3) .
C23 C22 C21 119.9(4) .
C23 C22 H22 120.1 .
C21 C22 H22 120.1 .
C22 C23 C24 121.2(3) .
C22 C23 Br2 119.2(3) .
C24 C23 Br2 119.5(3) .
C23 C24 C25 121.4(3) .
C23 C24 H24 119.3 .
C25 C24 H24 119.3 .
C24 C25 C26 117.3(3) .
C24 C25 C27 119.8(3) .
C26 C25 C27 122.8(3) .
O4 C26 C21 119.9(3) .
O4 C26 C25 120.3(3) .
C21 C26 C25 119.8(3) .
C32 C27 C28 117.6(4) .
C32 C27 C25 122.9(3) .
C28 C27 C25 119.5(4) .
C29 C28 C27 120.8(4) .
C29 C28 H28 119.6 .
C27 C28 H28 119.6 .
C30 C29 C28 121.2(4) .
C30 C29 H29 119.4 .
C28 C29 H29 119.4 .
C31 C30 C29 118.7(4) .
C31 C30 H30 120.6 .
C29 C30 H30 120.6 .
C30 C31 C32 121.4(5) .
C30 C31 H31 119.3 .
C32 C31 H31 119.3 .
C27 C32 C31 120.3(4) .
C27 C32 H32 119.8 .
C31 C32 H32 119.8 .
O2 C33A C34A 113.1(11) .
O2 C33A H33A 108.9 .
C34A C33A H33A 108.9 .
O2 C33A H33B 108.9 .
C34A C33A H33B 109.0 .
H33A C33A H33B 107.8 .
C33A C34A H34A 109.5 .
C33A C34A H34B 109.5 .
H34A C34A H34B 109.5 .
C33A C34A H34C 109.5 .
H34A C34A H34C 109.5 .
H34B C34A H34C 109.5 .
O2 C33B C34B 100.8(4) .
O2 C33B H33C 111.6 .
C34B C33B H33C 111.6 .
O2 C33B H33D 111.6 .
C34B C33B H33D 111.6 .
H33C C33B H33D 109.4 .
C33B C34B H34D 109.5 .
C33B C34B H34E 109.5 .
H34D C34B H34E 109.5 .
C33B C34B H34F 109.5 .
H34D C34B H34F 109.5 .
H34E C34B H34F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.8278(9) .
Ti1 O2 1.865(2) .
Ti1 O3 1.891(2) .
Ti1 O4 1.930(2) .
Ti1 N1 2.201(3) .
Ti1 N2 2.220(3) .
Br1 C12 1.904(3) .
Br2 C23 1.897(3) .
O4 C26 1.329(4) .
O1 Ti1 1.8278(9) 7
O3 C9 1.326(4) .
O2 C33B 1.406(7) .
O2 C33A 1.444(11) .
N1 C7 1.281(4) .
N1 C1 1.482(4) .
N2 C6 1.470(5) .
N2 C20 1.485(4) .
N2 H2 0.9300 .
C1 C2 1.513(5) .
C1 C6 1.529(5) .
C1 H1 1.0000 .
C2 C3 1.526(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.496(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.524(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.521(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6 1.0000 .
C7 C8 1.470(5) .
C7 H7 0.9500 .
C8 C13 1.401(5) .
C8 C9 1.411(5) .
C9 C10 1.414(5) .
C10 C11 1.397(5) .
C10 C14 1.487(5) .
C11 C12 1.374(5) .
C11 H11 0.9500 .
C12 C13 1.380(5) .
C13 H13 0.9500 .
C14 C19 1.380(5) .
C14 C15 1.381(6) .
C15 C16 1.397(6) .
C15 H15 0.9500 .
C16 C17 1.366(6) .
C16 H16 0.9500 .
C17 C18 1.379(7) .
C17 H17 0.9500 .
C18 C19 1.399(6) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.499(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.388(5) .
C21 C26 1.405(5) .
C22 C23 1.367(5) .
C22 H22 0.9500 .
C23 C24 1.368(6) .
C24 C25 1.413(5) .
C24 H24 0.9500 .
C25 C26 1.420(4) .
C25 C27 1.480(5) .
C27 C32 1.386(5) .
C27 C28 1.403(5) .
C28 C29 1.376(6) .
C28 H28 0.9500 .
C29 C30 1.374(7) .
C29 H29 0.9500 .
C30 C31 1.362(7) .
C30 H30 0.9500 .
C31 C32 1.397(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33A C34A 1.510(16) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C33B C34B 1.4398 .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
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
O1 Ti1 O4 C26 15.3(7) .
O2 Ti1 O4 C26 -88.9(4) .
O3 Ti1 O4 C26 167.9(4) .
N1 Ti1 O4 C26 85.3(4) .
N2 Ti1 O4 C26 10.4(4) .
O2 Ti1 O1 Ti1 38.50(8) 7
O3 Ti1 O1 Ti1 142.11(7) 7
O4 Ti1 O1 Ti1 -65.7(5) 7
N1 Ti1 O1 Ti1 -136.26(7) 7
N2 Ti1 O1 Ti1 -60.78(7) 7
O1 Ti1 O3 C9 114.3(3) .
O2 Ti1 O3 C9 -151.4(3) .
O4 Ti1 O3 C9 -59.4(3) .
N1 Ti1 O3 C9 30.5(3) .
N2 Ti1 O3 C9 16.4(4) .
O1 Ti1 O2 C33B 165.6(6) .
O3 Ti1 O2 C33B 65.1(6) .
O4 Ti1 O2 C33B -27.6(6) .
N1 Ti1 O2 C33B -133.1(10) .
N2 Ti1 O2 C33B -110.1(6) .
O1 Ti1 O2 C33A -165.8(11) .
O3 Ti1 O2 C33A 93.7(11) .
O4 Ti1 O2 C33A 1.0(11) .
N1 Ti1 O2 C33A -104.5(14) .
N2 Ti1 O2 C33A -81.5(11) .
O1 Ti1 N1 C7 -118.2(3) .
O2 Ti1 N1 C7 -180(100) .
O3 Ti1 N1 C7 -17.7(3) .
O4 Ti1 N1 C7 74.6(3) .
N2 Ti1 N1 C7 156.7(3) .
O1 Ti1 N1 C1 59.9(2) .
O2 Ti1 N1 C1 -1.7(11) .
O3 Ti1 N1 C1 160.5(2) .
O4 Ti1 N1 C1 -107.3(2) .
N2 Ti1 N1 C1 -25.20(19) .
O1 Ti1 N2 C6 -90.1(2) .
O2 Ti1 N2 C6 178.9(2) .
O3 Ti1 N2 C6 11.0(4) .
O4 Ti1 N2 C6 88.7(2) .
N1 Ti1 N2 C6 -3.5(2) .
O1 Ti1 N2 C20 138.7(2) .
O2 Ti1 N2 C20 47.7(2) .
O3 Ti1 N2 C20 -120.2(3) .
O4 Ti1 N2 C20 -42.5(2) .
N1 Ti1 N2 C20 -134.7(2) .
C7 N1 C1 C2 -6.5(4) .
Ti1 N1 C1 C2 175.2(2) .
C7 N1 C1 C6 -133.7(3) .
Ti1 N1 C1 C6 48.1(3) .
N1 C1 C2 C3 -179.5(3) .
C6 C1 C2 C3 -55.6(4) .
C1 C2 C3 C4 57.0(4) .
C2 C3 C4 C5 -57.6(5) .
C3 C4 C5 C6 55.9(5) .
C20 N2 C6 C5 -75.8(3) .
Ti1 N2 C6 C5 153.9(2) .
C20 N2 C6 C1 160.5(3) .
Ti1 N2 C6 C1 30.2(3) .
C4 C5 C6 N2 -176.5(3) .
C4 C5 C6 C1 -53.6(4) .
N1 C1 C6 N2 -49.8(3) .
C2 C1 C6 N2 179.6(3) .
N1 C1 C6 C5 -174.8(3) .
C2 C1 C6 C5 54.6(4) .
C1 N1 C7 C8 -175.2(3) .
Ti1 N1 C7 C8 2.8(4) .
N1 C7 C8 C13 -174.0(3) .
N1 C7 C8 C9 12.4(5) .
Ti1 O3 C9 C8 -25.7(5) .
Ti1 O3 C9 C10 156.1(2) .
C13 C8 C9 O3 -177.0(3) .
C7 C8 C9 O3 -3.7(5) .
C13 C8 C9 C10 1.2(5) .
C7 C8 C9 C10 174.5(3) .
O3 C9 C10 C11 177.6(3) .
C8 C9 C10 C11 -0.7(5) .
O3 C9 C10 C14 -2.1(5) .
C8 C9 C10 C14 179.7(3) .
C9 C10 C11 C12 0.2(5) .
C14 C10 C11 C12 179.8(3) .
C10 C11 C12 C13 -0.2(5) .
C10 C11 C12 Br1 -179.5(3) .
C11 C12 C13 C8 0.7(5) .
Br1 C12 C13 C8 -180.0(2) .
C9 C8 C13 C12 -1.1(5) .
C7 C8 C13 C12 -174.8(3) .
C11 C10 C14 C19 -44.6(5) .
C9 C10 C14 C19 135.0(4) .
C11 C10 C14 C15 135.5(4) .
C9 C10 C14 C15 -44.8(5) .
C19 C14 C15 C16 0.7(5) .
C10 C14 C15 C16 -179.4(3) .
C14 C15 C16 C17 -0.1(6) .
C15 C16 C17 C18 0.0(7) .
C16 C17 C18 C19 -0.5(7) .
C15 C14 C19 C18 -1.3(6) .
C10 C14 C19 C18 178.8(3) .
C17 C18 C19 C14 1.2(6) .
C6 N2 C20 C21 -65.0(4) .
Ti1 N2 C20 C21 66.7(4) .
N2 C20 C21 C22 137.1(4) .
N2 C20 C21 C26 -47.9(5) .
C26 C21 C22 C23 -3.4(6) .
C20 C21 C22 C23 171.6(4) .
C21 C22 C23 C24 0.5(6) .
C21 C22 C23 Br2 -177.7(3) .
C22 C23 C24 C25 0.6(6) .
Br2 C23 C24 C25 178.8(3) .
C23 C24 C25 C26 1.2(5) .
C23 C24 C25 C27 -175.5(4) .
Ti1 O4 C26 C21 6.2(6) .
Ti1 O4 C26 C25 -176.3(3) .
C22 C21 C26 O4 -177.3(3) .
C20 C21 C26 O4 7.7(5) .
C22 C21 C26 C25 5.2(5) .
C20 C21 C26 C25 -169.8(3) .
C24 C25 C26 O4 178.5(3) .
C27 C25 C26 O4 -4.9(5) .
C24 C25 C26 C21 -4.0(5) .
C27 C25 C26 C21 172.5(3) .
C24 C25 C27 C32 -145.6(4) .
C26 C25 C27 C32 37.9(5) .
C24 C25 C27 C28 33.2(5) .
C26 C25 C27 C28 -143.2(3) .
C32 C27 C28 C29 -1.0(6) .
C25 C27 C28 C29 -179.9(4) .
C27 C28 C29 C30 -1.2(7) .
C28 C29 C30 C31 1.6(7) .
C29 C30 C31 C32 0.2(7) .
C28 C27 C32 C31 2.7(5) .
C25 C27 C32 C31 -178.4(4) .
C30 C31 C32 C27 -2.4(6) .
C33B O2 C33A C34A -56.9(15) .
Ti1 O2 C33A C34A -142.8(7) .
C33A O2 C33B C34B 27.4(16) .
Ti1 O2 C33B C34B 140.0(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.098 0.098 0.250 201 78 ' '
2 0.098 0.902 0.750 202 77 ' '
3 0.402 0.402 0.000 201 78 ' '
4 0.598 0.598 0.500 202 78 ' '
