#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:39:59 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563537.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_1563537
loop_
_publ_author_name
'Roymuhury, Sagnik K.'
'Mandal, Mrinmay'
'Chakraborty, Debashis'
'Ramkumar, Venkatachalam'
_publ_section_title
;
 Homoleptic titanium and zirconium complexes exhibiting unusual
 Oiminol--metal coordination: application in stereoselective ring-opening
 polymerization of lactide
;
_journal_issue                   27
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3953
_journal_page_last               3967
_journal_paper_doi               10.1039/D1PY00237F
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C34 H36 N4 O4 S2 Ti'
_chemical_formula_sum            'C34 H36 N4 O4 S2 Ti'
_chemical_formula_weight         676.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-18 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.148(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.081(4)
_cell_length_b                   23.840(8)
_cell_length_c                   15.426(5)
_cell_measurement_reflns_used    7301
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.08
_cell_measurement_theta_min      2.17
_cell_volume                     4720(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13883
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        21.139
_diffrn_reflns_theta_max         21.139
_diffrn_reflns_theta_min         1.594
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_description       Block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
;
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0843P)²+2.5851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3395
_reflns_number_total             4625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1py00237f2.cif
_cod_data_source_block           Complex_2
_cod_depositor_comments
'Adding full bibliography for 1563535--1563538.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563537
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8282(4) 0.5132(2) 0.2790(3) 0.0725(15) Uani 1 1 d . . . . .
H1 H 0.8600 0.4871 0.3202 0.087 Uiso 1 1 calc R U . . .
C2 C 0.8681(6) 0.5677(3) 0.2659(5) 0.110(2) Uani 1 1 d . . . . .
H2 H 0.9303 0.5812 0.2988 0.131 Uiso 1 1 calc R U . . .
C3 C 0.8081(6) 0.5974(3) 0.2019(5) 0.100(2) Uani 1 1 d . . . . .
H3 H 0.8250 0.6332 0.1854 0.120 Uiso 1 1 calc R U . . .
C4 C 0.7336(4) 0.5056(2) 0.2200(3) 0.0597(13) Uani 1 1 d . . . . .
C5 C 0.6620(4) 0.45615(19) 0.2157(3) 0.0515(12) Uani 1 1 d . . . . .
C6 C 0.4325(4) 0.4011(2) 0.1150(3) 0.0617(13) Uani 1 1 d . . . . .
H6 H 0.4146 0.4284 0.0716 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3580(4) 0.3562(2) 0.1166(3) 0.0548(13) Uani 1 1 d . . . . .
C8 C 0.2615(4) 0.3588(3) 0.0589(3) 0.0753(16) Uani 1 1 d . . . . .
H8 H 0.2471 0.3884 0.0192 0.090 Uiso 1 1 calc R U . . .
C9 C 0.1871(4) 0.3175(3) 0.0604(3) 0.0755(16) Uani 1 1 d . . . . .
C10 C 0.2123(4) 0.2729(2) 0.1203(3) 0.0689(15) Uani 1 1 d . . . . .
H10 H 0.1621 0.2454 0.1209 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3078(4) 0.2670(2) 0.1793(3) 0.0558(13) Uani 1 1 d . . . . .
C12 C 0.3815(4) 0.3105(2) 0.1772(3) 0.0500(12) Uani 1 1 d . . . . .
C13 C 0.3309(4) 0.2174(2) 0.2433(3) 0.0647(14) Uani 1 1 d . . . . .
C14 C 0.2416(5) 0.1741(3) 0.2303(4) 0.099(2) Uani 1 1 d . . . . .
H14A H 0.1792 0.1917 0.2410 0.148 Uiso 1 1 calc R U . . .
H14B H 0.2601 0.1436 0.2709 0.148 Uiso 1 1 calc R U . . .
H14C H 0.2300 0.1601 0.1709 0.148 Uiso 1 1 calc R U . . .
C15 C 0.4305(5) 0.1857(2) 0.2307(4) 0.0936(19) Uani 1 1 d . . . . .
H15A H 0.4388 0.1525 0.2666 0.140 Uiso 1 1 calc R U . . .
H15B H 0.4901 0.2095 0.2479 0.140 Uiso 1 1 calc R U . . .
H15C H 0.4242 0.1754 0.1697 0.140 Uiso 1 1 calc R U . . .
C16 C 0.3444(5) 0.2396(3) 0.3397(3) 0.0858(18) Uani 1 1 d . . . . .
H16A H 0.2806 0.2566 0.3483 0.129 Uiso 1 1 calc R U . . .
H16B H 0.3993 0.2670 0.3501 0.129 Uiso 1 1 calc R U . . .
H16C H 0.3618 0.2090 0.3803 0.129 Uiso 1 1 calc R U . . .
C17 C 0.0826(5) 0.3193(3) -0.0020(4) 0.117(2) Uani 1 1 d . . . . .
H17A H 0.0303 0.3321 0.0293 0.176 Uiso 1 1 calc R U . . .
H17B H 0.0649 0.2825 -0.0252 0.176 Uiso 1 1 calc R U . . .
H17C H 0.0862 0.3446 -0.0498 0.176 Uiso 1 1 calc R U . . .
C18 C 0.4002(9) 0.4450(5) 0.4902(6) 0.063(4) Uani 1 1 d . U . A 1
H18 H 0.3589 0.4479 0.4341 0.076 Uiso 1 1 calc R U . A 1
S2A S 0.3738(12) 0.4479(9) 0.4611(9) 0.051(4) Uani 0.177(4) 1 d . U P A 2
C19 C 0.4470(5) 0.4572(3) 0.6380(4) 0.0891(19) Uani 1 1 d . . . . .
H19 H 0.4432 0.4694 0.6945 0.107 Uiso 1 1 calc R U . . .
C20 C 0.3744(5) 0.4694(2) 0.5682(4) 0.0813(17) Uani 1 1 d . . . . .
H20 H 0.3151 0.4907 0.5695 0.098 Uiso 1 1 calc R U . A 1
C21 C 0.4959(4) 0.41609(19) 0.5089(3) 0.0524(12) Uani 1 1 d . . . . .
C22 C 0.5515(4) 0.38526(18) 0.4478(3) 0.0506(12) Uani 1 1 d . . . . .
C23 C 0.7491(4) 0.2978(2) 0.4324(3) 0.0530(12) Uani 1 1 d . . . . .
H23 H 0.7767 0.2949 0.4925 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7994(3) 0.2660(2) 0.3730(3) 0.0515(12) Uani 1 1 d . . . . .
C25 C 0.8849(4) 0.2318(2) 0.4083(3) 0.0641(14) Uani 1 1 d . . . . .
H25 H 0.9070 0.2300 0.4693 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9370(4) 0.2007(2) 0.3547(3) 0.0650(14) Uani 1 1 d . . . . .
C27 C 0.8994(4) 0.2043(2) 0.2641(3) 0.0632(13) Uani 1 1 d . . . . .
H27 H 0.9334 0.1831 0.2277 0.076 Uiso 1 1 calc R U . . .
C28 C 0.8155(4) 0.23681(19) 0.2233(3) 0.0531(12) Uani 1 1 d . . . . .
C29 C 0.7637(3) 0.26838(19) 0.2803(3) 0.0469(11) Uani 1 1 d . . . . .
C30 C 0.7784(4) 0.2395(2) 0.1215(3) 0.0687(14) Uani 1 1 d . . . . .
C31 C 0.6644(5) 0.2202(3) 0.0955(3) 0.0923(19) Uani 1 1 d . . . . .
H31A H 0.6438 0.2200 0.0323 0.138 Uiso 1 1 calc R U . . .
H31B H 0.6205 0.2455 0.1201 0.138 Uiso 1 1 calc R U . . .
H31C H 0.6576 0.1831 0.1179 0.138 Uiso 1 1 calc R U . . .
C32 C 0.7881(5) 0.3004(3) 0.0894(3) 0.0909(18) Uani 1 1 d . . . . .
H32A H 0.8598 0.3118 0.1030 0.136 Uiso 1 1 calc R U . . .
H32B H 0.7473 0.3249 0.1186 0.136 Uiso 1 1 calc R U . . .
H32C H 0.7633 0.3023 0.0267 0.136 Uiso 1 1 calc R U . . .
C33 C 0.8441(6) 0.2017(3) 0.0743(4) 0.114(2) Uani 1 1 d . . . . .
H33A H 0.9163 0.2113 0.0925 0.171 Uiso 1 1 calc R U . . .
H33B H 0.8236 0.2067 0.0116 0.171 Uiso 1 1 calc R U . . .
H33C H 0.8337 0.1632 0.0890 0.171 Uiso 1 1 calc R U . . .
C34 C 1.0288(4) 0.1628(3) 0.3936(4) 0.0931(19) Uani 1 1 d . . . . .
H34A H 1.0355 0.1336 0.3523 0.140 Uiso 1 1 calc R U . . .
H34B H 1.0170 0.1465 0.4477 0.140 Uiso 1 1 calc R U . . .
H34C H 1.0917 0.1846 0.4052 0.140 Uiso 1 1 calc R U . . .
N1 N 0.5777(3) 0.45488(17) 0.1545(3) 0.0611(11) Uani 1 1 d . . . . .
N2 N 0.5216(3) 0.40678(16) 0.1681(2) 0.0562(10) Uani 1 1 d . . . . .
N3 N 0.6325(3) 0.35581(16) 0.4796(2) 0.0558(10) Uani 1 1 d . . . . .
N4 N 0.6681(3) 0.33016(16) 0.4089(2) 0.0498(10) Uani 1 1 d . . . . .
O1 O 0.6876(2) 0.41609(13) 0.27495(19) 0.0584(8) Uani 1 1 d . . . . .
O2 O 0.4742(2) 0.30907(12) 0.23232(19) 0.0556(8) Uani 1 1 d . . . . .
O3 O 0.5137(2) 0.38954(13) 0.36085(19) 0.0557(8) Uani 1 1 d . . . . .
O4 O 0.6814(2) 0.30072(13) 0.24835(16) 0.0507(8) Uani 1 1 d . . . . .
S1 S 0.69884(15) 0.56321(7) 0.15432(11) 0.1034(6) Uani 1 1 d . . . . .
S2 S 0.54521(15) 0.41872(8) 0.61764(11) 0.0839(8) Uani 0.823(4) 1 d . . P A .
Ti1 Ti 0.58936(6) 0.35379(3) 0.27822(5) 0.0487(3) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 C2 109.2(5) . . ?
C4 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C3 C2 C1 114.1(6) . . ?
C3 C2 H2 123.0 . . ?
C1 C2 H2 123.0 . . ?
C2 C3 S1 113.0(5) . . ?
C2 C3 H3 123.5 . . ?
S1 C3 H3 123.5 . . ?
C1 C4 C5 126.8(5) . . ?
C1 C4 S1 112.3(4) . . ?
C5 C4 S1 120.7(4) . . ?
N1 C5 O1 123.4(4) . . ?
N1 C5 C4 118.9(4) . . ?
O1 C5 C4 117.7(5) . . ?
N2 C6 C7 126.3(4) . . ?
N2 C6 H6 116.9 . . ?
C7 C6 H6 116.9 . . ?
C8 C7 C12 120.2(5) . . ?
C8 C7 C6 118.9(5) . . ?
C12 C7 C6 120.8(4) . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 C17 121.4(6) . . ?
C10 C9 C17 120.5(5) . . ?
C11 C10 C9 124.6(5) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C12 115.8(5) . . ?
C10 C11 C13 122.3(4) . . ?
C12 C11 C13 121.8(4) . . ?
O2 C12 C11 120.1(4) . . ?
O2 C12 C7 119.3(4) . . ?
C11 C12 C7 120.6(4) . . ?
C11 C13 C14 112.5(4) . . ?
C11 C13 C15 111.2(4) . . ?
C14 C13 C15 106.9(5) . . ?
C11 C13 C16 109.0(4) . . ?
C14 C13 C16 107.2(4) . . ?
C15 C13 C16 110.1(4) . . ?
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 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 111.8(6) . . ?
C21 C18 H18 124.1 . . ?
C20 C18 H18 124.1 . . ?
C20 S2A C21 83.9(7) . . ?
C20 C19 S2 115.4(4) . . ?
C20 C19 H19 122.3 . . ?
S2 C19 H19 122.3 . . ?
C19 C20 C18 110.2(6) . . ?
C19 C20 S2A 125.6(6) . . ?
C19 C20 H20 124.9 . . ?
C18 C20 H20 124.9 . . ?
C18 C21 C22 129.4(5) . . ?
C18 C21 S2 109.9(5) . . ?
C22 C21 S2 120.6(4) . . ?
C22 C21 S2A 117.0(5) . . ?
S2 C21 S2A 122.4(5) . . ?
N3 C22 O3 122.7(4) . . ?
N3 C22 C21 119.7(4) . . ?
O3 C22 C21 117.7(4) . . ?
N4 C23 C24 125.4(4) . . ?
N4 C23 H23 117.3 . . ?
C24 C23 H23 117.3 . . ?
C25 C24 C29 119.7(4) . . ?
C25 C24 C23 119.0(4) . . ?
C29 C24 C23 121.3(4) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 116.7(4) . . ?
C25 C26 C34 121.5(4) . . ?
C27 C26 C34 121.8(5) . . ?
C28 C27 C26 125.7(4) . . ?
C28 C27 H27 117.2 . . ?
C26 C27 H27 117.2 . . ?
C27 C28 C29 116.3(4) . . ?
C27 C28 C30 123.1(4) . . ?
C29 C28 C30 120.7(4) . . ?
O4 C29 C24 118.6(4) . . ?
O4 C29 C28 121.4(4) . . ?
C24 C29 C28 120.0(4) . . ?
C33 C30 C31 107.9(5) . . ?
C33 C30 C32 108.3(4) . . ?
C31 C30 C32 109.4(5) . . ?
C33 C30 C28 111.4(4) . . ?
C31 C30 C28 110.4(4) . . ?
C32 C30 C28 109.5(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C5 N1 N2 107.7(4) . . ?
C6 N2 N1 115.1(4) . . ?
C6 N2 Ti1 128.1(3) . . ?
N1 N2 Ti1 116.7(3) . . ?
C22 N3 N4 108.3(3) . . ?
C23 N4 N3 114.5(3) . . ?
C23 N4 Ti1 129.1(3) . . ?
N3 N4 Ti1 116.2(3) . . ?
C5 O1 Ti1 118.9(3) . . ?
C12 O2 Ti1 142.1(3) . . ?
C22 O3 Ti1 119.0(3) . . ?
C29 O4 Ti1 144.2(2) . . ?
C3 S1 C4 91.4(3) . . ?
C19 S2 C21 92.7(3) . . ?
O4 Ti1 O2 91.76(13) . . ?
O4 Ti1 O3 152.84(13) . . ?
O2 Ti1 O3 91.33(13) . . ?
O4 Ti1 O1 92.85(13) . . ?
O2 Ti1 O1 154.38(13) . . ?
O3 Ti1 O1 95.91(13) . . ?
O4 Ti1 N4 80.73(13) . . ?
O2 Ti1 N4 114.20(13) . . ?
O3 Ti1 N4 73.42(13) . . ?
O1 Ti1 N4 91.42(13) . . ?
O4 Ti1 N2 112.84(13) . . ?
O2 Ti1 N2 81.83(15) . . ?
O3 Ti1 N2 94.30(13) . . ?
O1 Ti1 N2 73.16(14) . . ?
N4 Ti1 N2 159.45(15) . . ?
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
C1 C4 1.399(7) . ?
C1 C2 1.428(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.340(9) . ?
C2 H2 0.9300 . ?
C3 S1 1.686(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.498(7) . ?
C4 S1 1.716(5) . ?
C5 N1 1.306(6) . ?
C5 O1 1.320(5) . ?
C6 N2 1.296(6) . ?
C6 C7 1.451(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(6) . ?
C7 C12 1.429(6) . ?
C8 C9 1.387(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(7) . ?
C9 C17 1.513(7) . ?
C10 C11 1.403(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.421(6) . ?
C11 C13 1.533(7) . ?
C12 O2 1.340(5) . ?
C13 C14 1.542(7) . ?
C13 C15 1.552(7) . ?
C13 C16 1.556(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 1.408(11) . ?
C18 C20 1.434(11) . ?
C18 H18 0.9300 . ?
S2A C20 1.728(15) . ?
S2A C21 1.792(14) . ?
C19 C20 1.323(8) . ?
C19 S2 1.657(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.491(6) . ?
C21 S2 1.678(5) . ?
C22 N3 1.287(5) . ?
C22 O3 1.341(5) . ?
C23 N4 1.305(5) . ?
C23 C24 1.441(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.407(6) . ?
C24 C29 1.416(6) . ?
C25 C26 1.384(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(6) . ?
C26 C34 1.530(7) . ?
C27 C28 1.391(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.425(6) . ?
C28 C30 1.552(6) . ?
C29 O4 1.339(5) . ?
C30 C33 1.524(7) . ?
C30 C31 1.538(7) . ?
C30 C32 1.547(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 N2 1.400(5) . ?
N2 Ti1 2.164(4) . ?
N3 N4 1.406(5) . ?
N4 Ti1 2.154(4) . ?
O1 Ti1 1.971(3) . ?
O2 Ti1 1.870(3) . ?
O3 Ti1 1.954(3) . ?
O4 Ti1 1.865(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C2 C3 -0.5(8) . . . . ?
C1 C2 C3 S1 1.2(8) . . . . ?
C2 C1 C4 C5 -175.4(5) . . . . ?
C2 C1 C4 S1 -0.4(6) . . . . ?
C1 C4 C5 N1 -178.0(4) . . . . ?
S1 C4 C5 N1 7.4(5) . . . . ?
C1 C4 C5 O1 2.5(6) . . . . ?
S1 C4 C5 O1 -172.2(3) . . . . ?
N2 C6 C7 C8 174.9(4) . . . . ?
N2 C6 C7 C12 -4.0(7) . . . . ?
C12 C7 C8 C9 0.8(7) . . . . ?
C6 C7 C8 C9 -178.1(5) . . . . ?
C7 C8 C9 C10 -1.0(8) . . . . ?
C7 C8 C9 C17 -179.6(5) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C17 C9 C10 C11 178.7(5) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
C9 C10 C11 C13 179.9(5) . . . . ?
C10 C11 C12 O2 178.7(4) . . . . ?
C13 C11 C12 O2 -0.2(6) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C13 C11 C12 C7 179.9(4) . . . . ?
C8 C7 C12 O2 -179.6(4) . . . . ?
C6 C7 C12 O2 -0.7(6) . . . . ?
C8 C7 C12 C11 0.3(6) . . . . ?
C6 C7 C12 C11 179.2(4) . . . . ?
C10 C11 C13 C14 4.0(6) . . . . ?
C12 C11 C13 C14 -177.1(4) . . . . ?
C10 C11 C13 C15 123.8(5) . . . . ?
C12 C11 C13 C15 -57.3(6) . . . . ?
C10 C11 C13 C16 -114.7(5) . . . . ?
C12 C11 C13 C16 64.1(5) . . . . ?
S2 C19 C20 C18 0.2(8) . . . . ?
S2 C19 C20 S2A 0.9(12) . . . . ?
C21 C18 C20 C19 -1.2(11) . . . . ?
C21 S2A C20 C19 -1.7(13) . . . . ?
C20 C18 C21 C22 -179.7(5) . . . . ?
C20 C18 C21 S2 1.6(10) . . . . ?
C20 S2A C21 C22 -179.6(5) . . . . ?
C20 S2A C21 S2 2.1(11) . . . . ?
C18 C21 C22 N3 -171.7(7) . . . . ?
S2 C21 C22 N3 6.9(6) . . . . ?
S2A C21 C22 N3 -171.4(8) . . . . ?
C18 C21 C22 O3 8.1(9) . . . . ?
S2 C21 C22 O3 -173.3(3) . . . . ?
S2A C21 C22 O3 8.4(9) . . . . ?
N4 C23 C24 C25 -178.6(4) . . . . ?
N4 C23 C24 C29 0.8(7) . . . . ?
C29 C24 C25 C26 1.1(7) . . . . ?
C23 C24 C25 C26 -179.5(5) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C24 C25 C26 C34 -179.0(5) . . . . ?
C25 C26 C27 C28 0.9(8) . . . . ?
C34 C26 C27 C28 178.9(5) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C26 C27 C28 C30 179.2(5) . . . . ?
C25 C24 C29 O4 179.2(4) . . . . ?
C23 C24 C29 O4 -0.2(6) . . . . ?
C25 C24 C29 C28 -1.0(7) . . . . ?
C23 C24 C29 C28 179.6(4) . . . . ?
C27 C28 C29 O4 -179.3(4) . . . . ?
C30 C28 C29 O4 0.7(7) . . . . ?
C27 C28 C29 C24 0.8(6) . . . . ?
C30 C28 C29 C24 -179.2(4) . . . . ?
C27 C28 C30 C33 1.0(7) . . . . ?
C29 C28 C30 C33 -179.0(5) . . . . ?
C27 C28 C30 C31 120.8(5) . . . . ?
C29 C28 C30 C31 -59.2(6) . . . . ?
C27 C28 C30 C32 -118.7(5) . . . . ?
C29 C28 C30 C32 61.3(6) . . . . ?
O1 C5 N1 N2 3.3(5) . . . . ?
C4 C5 N1 N2 -176.2(3) . . . . ?
C7 C6 N2 N1 -178.0(4) . . . . ?
C7 C6 N2 Ti1 -1.4(7) . . . . ?
C5 N1 N2 C6 176.5(4) . . . . ?
C5 N1 N2 Ti1 -0.4(4) . . . . ?
O3 C22 N3 N4 -1.3(6) . . . . ?
C21 C22 N3 N4 178.5(3) . . . . ?
C24 C23 N4 N3 178.9(4) . . . . ?
C24 C23 N4 Ti1 -5.7(7) . . . . ?
C22 N3 N4 C23 -178.4(4) . . . . ?
C22 N3 N4 Ti1 5.6(4) . . . . ?
N1 C5 O1 Ti1 -5.0(5) . . . . ?
C4 C5 O1 Ti1 174.5(3) . . . . ?
C11 C12 O2 Ti1 -164.8(3) . . . . ?
C7 C12 O2 Ti1 15.1(6) . . . . ?
N3 C22 O3 Ti1 -4.1(5) . . . . ?
C21 C22 O3 Ti1 176.1(3) . . . . ?
C24 C29 O4 Ti1 7.0(7) . . . . ?
C28 C29 O4 Ti1 -172.8(3) . . . . ?
C2 C3 S1 C4 -1.2(6) . . . . ?
C1 C4 S1 C3 0.9(4) . . . . ?
C5 C4 S1 C3 176.2(4) . . . . ?
C20 C19 S2 C21 0.6(5) . . . . ?
C18 C21 S2 C19 -1.3(6) . . . . ?
C22 C21 S2 C19 179.9(4) . . . . ?
S2A C21 S2 C19 -1.9(9) . . . . ?
C29 O4 Ti1 O2 -123.0(5) . . . . ?
C29 O4 Ti1 O3 -26.6(6) . . . . ?
C29 O4 Ti1 O1 82.2(5) . . . . ?
C29 O4 Ti1 N4 -8.8(5) . . . . ?
C29 O4 Ti1 N2 155.1(5) . . . . ?
C12 O2 Ti1 O4 -128.8(4) . . . . ?
C12 O2 Ti1 O3 78.2(4) . . . . ?
C12 O2 Ti1 O1 -28.5(6) . . . . ?
C12 O2 Ti1 N4 150.6(4) . . . . ?
C12 O2 Ti1 N2 -16.0(4) . . . . ?
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 -0.001 0.500 0.001 836 177 ' '
2 0.499 0.000 0.446 836 177 ' '
