#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330972.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_4330972
loop_
_publ_author_name
'Timothy J. Boyle'
'Daniel T. Yonemoto'
'Leigh Anna Steele'
'Joshua Farrell'
'Peter Renehan'
'Taylor Huhta'
_publ_section_title
;
 Coordination Chemistry of N,N,N',N'-Tetrakis(3,5-substituted
 benzyl-2-oxide)-2,2'-(ethylenedioxy)diethanamine Modified Group 4 Metal
 Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12023
_journal_page_last               12031
_journal_paper_doi               10.1021/ic3019327
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C82 H136 N2 O10 Ti2'
_chemical_formula_weight         1405.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.795(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9322(6)
_cell_length_b                   23.3733(6)
_cell_length_c                   26.3238(6)
_cell_measurement_reflns_used    8488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.29
_cell_measurement_theta_min      2.92
_cell_volume                     9595.7(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            107138
_diffrn_reflns_theta_full        30.73
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_description       squarish
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.71
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
;
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         14781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0813
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                9800
_reflns_number_total             14781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3019327_si_001_3.cif
_cod_data_source_block           aml11sp0201tjbx
_cod_database_code               4330972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ti1 Ti 0.93125(2) 0.654609(17) 0.606642(14) 0.02233(11) Uani 1 1 d .
N1 N 0.97760(11) 0.74905(8) 0.62161(7) 0.0229(4) Uani 1 1 d .
O1 O 1.04561(10) 0.64594(6) 0.59598(6) 0.0252(3) Uani 1 1 d .
O2 O 0.83336(10) 0.68143(7) 0.63141(6) 0.0299(4) Uani 1 1 d .
O3 O 1.00097(10) 0.66447(6) 0.69443(6) 0.0261(3) Uani 1 1 d .
O4 O 0.91752(11) 0.58063(7) 0.62247(6) 0.0304(4) Uani 1 1 d .
O5 O 0.88232(11) 0.66407(8) 0.53988(6) 0.0327(4) Uani 1 1 d .
C1 C 1.11895(14) 0.67419(9) 0.59554(8) 0.0243(4) Uani 1 1 d .
C2 C 1.19797(15) 0.64523(10) 0.59998(9) 0.0284(5) Uani 1 1 d .
C3 C 1.27000(15) 0.67842(11) 0.59944(10) 0.0323(5) Uani 1 1 d .
H3 H 1.3234 0.6593 0.6023 0.039 Uiso 1 1 calc R
C4 C 1.26960(15) 0.73796(11) 0.59501(10) 0.0313(5) Uani 1 1 d .
C5 C 1.19049(15) 0.76502(10) 0.59112(9) 0.0284(5) Uani 1 1 d .
H5 H 1.1874 0.8055 0.5885 0.034 Uiso 1 1 calc R
C6 C 1.11598(14) 0.73388(9) 0.59103(9) 0.0245(4) Uani 1 1 d .
C7 C 1.20361(16) 0.57995(10) 0.60263(10) 0.0329(5) Uani 1 1 d .
C8 C 1.16388(19) 0.55665(11) 0.64723(10) 0.0380(6) Uani 1 1 d .
H8A H 1.1964 0.5711 0.6804 0.057 Uiso 1 1 calc .
H8B H 1.1659 0.5147 0.6472 0.057 Uiso 1 1 calc .
H8C H 1.1041 0.5693 0.6424 0.057 Uiso 1 1 calc .
C9 C 1.1535(2) 0.55547(11) 0.55076(11) 0.0427(7) Uani 1 1 d .
H9A H 1.0940 0.5689 0.5447 0.064 Uiso 1 1 calc .
H9B H 1.1544 0.5136 0.5523 0.064 Uiso 1 1 calc .
H9C H 1.1803 0.5684 0.5224 0.064 Uiso 1 1 calc .
C10 C 1.2959(2) 0.55766(13) 0.61085(15) 0.0526(8) Uani 1 1 d .
H10A H 1.3215 0.5695 0.5816 0.079 Uiso 1 1 calc .
H10B H 1.2958 0.5158 0.6130 0.079 Uiso 1 1 calc .
H10C H 1.3296 0.5735 0.6431 0.079 Uiso 1 1 calc .
C11 C 1.35232(17) 0.77029(12) 0.59301(12) 0.0389(6) Uani 1 1 d .
C12 C 1.3372(2) 0.83315(14) 0.58097(17) 0.0608(10) Uani 1 1 d .
H12A H 1.3019 0.8375 0.5460 0.091 Uiso 1 1 calc .
H12B H 1.3924 0.8524 0.5827 0.091 Uiso 1 1 calc .
H12C H 1.3076 0.8503 0.6064 0.091 Uiso 1 1 calc .
C13 C 1.4148(2) 0.76494(19) 0.64580(17) 0.0721(11) Uani 1 1 d .
H13A H 1.4687 0.7844 0.6442 0.108 Uiso 1 1 calc .
H13B H 1.4262 0.7244 0.6540 0.108 Uiso 1 1 calc .
H13C H 1.3893 0.7826 0.6728 0.108 Uiso 1 1 calc .
C14 C 1.3943(2) 0.74329(17) 0.55101(18) 0.0722(12) Uani 1 1 d .
H14A H 1.3552 0.7465 0.5172 0.108 Uiso 1 1 calc .
H14B H 1.4065 0.7029 0.5592 0.108 Uiso 1 1 calc .
H14C H 1.4479 0.7634 0.5499 0.108 Uiso 1 1 calc .
C15 C 1.03088(15) 0.76400(10) 0.58309(9) 0.0268(5) Uani 1 1 d .
H15A H 1.0412 0.8058 0.5845 0.032 Uiso 1 1 calc R
H15B H 0.9979 0.7548 0.5479 0.032 Uiso 1 1 calc R
C16 C 0.90033(14) 0.78661(10) 0.60946(9) 0.0258(4) Uani 1 1 d .
H16A H 0.8684 0.7776 0.5740 0.031 Uiso 1 1 calc R
H16B H 0.9194 0.8269 0.6095 0.031 Uiso 1 1 calc R
C17 C 0.84043(14) 0.78091(10) 0.64641(9) 0.0275(5) Uani 1 1 d .
C18 C 0.81702(16) 0.82924(12) 0.67156(10) 0.0337(5) Uani 1 1 d .
H18 H 0.8431 0.8649 0.6672 0.040 Uiso 1 1 calc R
C19 C 0.75722(18) 0.82658(13) 0.70254(10) 0.0397(6) Uani 1 1 d .
C20 C 0.71818(17) 0.77341(13) 0.70608(11) 0.0421(7) Uani 1 1 d .
H20 H 0.6751 0.7711 0.7262 0.051 Uiso 1 1 calc R
C21 C 0.73866(15) 0.72360(12) 0.68184(9) 0.0332(5) Uani 1 1 d .
C22 C 0.80544(14) 0.72759(11) 0.65321(9) 0.0280(5) Uani 1 1 d .
C23 C 0.68779(17) 0.66794(13) 0.68294(11) 0.0419(7) Uani 1 1 d .
C24 C 0.6436(2) 0.65233(15) 0.62712(13) 0.0533(8) Uani 1 1 d .
H24A H 0.6015 0.6819 0.6133 0.080 Uiso 1 1 calc .
H24B H 0.6145 0.6154 0.6271 0.080 Uiso 1 1 calc .
H24C H 0.6866 0.6498 0.6054 0.080 Uiso 1 1 calc .
C25 C 0.6191(2) 0.67305(18) 0.71622(16) 0.0672(11) Uani 1 1 d .
H25A H 0.5780 0.7030 0.7019 0.101 Uiso 1 1 calc .
H25B H 0.6466 0.6829 0.7519 0.101 Uiso 1 1 calc .
H25C H 0.5890 0.6365 0.7160 0.101 Uiso 1 1 calc .
C26 C 0.74671(19) 0.61875(14) 0.70637(12) 0.0468(7) Uani 1 1 d .
H26A H 0.7128 0.5837 0.7062 0.070 Uiso 1 1 calc .
H26B H 0.7743 0.6283 0.7421 0.070 Uiso 1 1 calc .
H26C H 0.7907 0.6128 0.6858 0.070 Uiso 1 1 calc .
C27 C 0.7317(2) 0.87861(14) 0.73188(12) 0.0500(8) Uani 1 1 d .
C28 C 0.7542(3) 0.86627(16) 0.79031(12) 0.0620(10) Uani 1 1 d .
H28A H 0.7244 0.8316 0.7978 0.093 Uiso 1 1 calc .
H28B H 0.7364 0.8986 0.8093 0.093 Uiso 1 1 calc .
H28C H 0.8163 0.8607 0.8012 0.093 Uiso 1 1 calc .
C29 C 0.7816(3) 0.93232(15) 0.72270(15) 0.0699(11) Uani 1 1 d .
H29A H 0.7629 0.9647 0.7413 0.105 Uiso 1 1 calc .
H29B H 0.7708 0.9408 0.6855 0.105 Uiso 1 1 calc .
H29C H 0.8431 0.9258 0.7354 0.105 Uiso 1 1 calc .
C30 C 0.6362(3) 0.8903(2) 0.71401(18) 0.0852(14) Uani 1 1 d .
H30A H 0.6035 0.8578 0.7231 0.128 Uiso 1 1 calc .
H30B H 0.6228 0.8958 0.6763 0.128 Uiso 1 1 calc .
H30C H 0.6209 0.9249 0.7311 0.128 Uiso 1 1 calc .
C31 C 1.02560(14) 0.76096(10) 0.67545(9) 0.0261(5) Uani 1 1 d .
H31A H 0.9858 0.7775 0.6959 0.031 Uiso 1 1 calc R
H31B H 1.0708 0.7896 0.6741 0.031 Uiso 1 1 calc R
C32 C 1.06647(15) 0.70775(10) 0.70258(9) 0.0272(5) Uani 1 1 d .
H32A H 1.1159 0.6956 0.6877 0.033 Uiso 1 1 calc R
H32B H 1.0868 0.7151 0.7401 0.033 Uiso 1 1 calc R
C33 C 1.02339(17) 0.61600(10) 0.72825(9) 0.0289(5) Uani 1 1 d .
H33A H 1.0859 0.6165 0.7426 0.035 Uiso 1 1 calc R
H33B H 1.0099 0.5804 0.7079 0.035 Uiso 1 1 calc R
C34 C 0.89142(19) 0.52258(11) 0.61261(11) 0.0395(6) Uani 1 1 d .
C35 C 0.9417(2) 0.49683(14) 0.57585(14) 0.0579(9) Uani 1 1 d .
H35A H 0.9311 0.5186 0.5434 0.087 Uiso 1 1 calc .
H35B H 0.9239 0.4570 0.5686 0.087 Uiso 1 1 calc .
H35C H 1.0030 0.4980 0.5916 0.087 Uiso 1 1 calc .
C36 C 0.9086(3) 0.49047(14) 0.66398(13) 0.0669(11) Uani 1 1 d .
H36A H 0.9701 0.4917 0.6793 0.100 Uiso 1 1 calc .
H36B H 0.8904 0.4506 0.6580 0.100 Uiso 1 1 calc .
H36C H 0.8765 0.5084 0.6877 0.100 Uiso 1 1 calc .
C37 C 0.7957(2) 0.52195(17) 0.58993(16) 0.0689(10) Uani 1 1 d .
H37A H 0.7646 0.5359 0.6159 0.103 Uiso 1 1 calc .
H37B H 0.7775 0.4828 0.5799 0.103 Uiso 1 1 calc .
H37C H 0.7834 0.5468 0.5593 0.103 Uiso 1 1 calc .
C38 C 0.86371(16) 0.65906(11) 0.48473(9) 0.0323(5) Uani 1 1 d .
C39 C 0.9379(2) 0.62898(16) 0.46830(12) 0.0564(9) Uani 1 1 d .
H39A H 0.9910 0.6502 0.4814 0.085 Uiso 1 1 calc .
H39B H 0.9275 0.6271 0.4303 0.085 Uiso 1 1 calc .
H39C H 0.9432 0.5901 0.4826 0.085 Uiso 1 1 calc .
C40 C 0.7811(2) 0.62482(15) 0.46941(12) 0.0550(8) Uani 1 1 d .
H40A H 0.7895 0.5865 0.4847 0.083 Uiso 1 1 calc .
H40B H 0.7657 0.6216 0.4315 0.083 Uiso 1 1 calc .
H40C H 0.7349 0.6443 0.4821 0.083 Uiso 1 1 calc .
C41 C 0.85060(19) 0.71909(12) 0.46124(10) 0.0418(6) Uani 1 1 d .
H41A H 0.8005 0.7369 0.4710 0.063 Uiso 1 1 calc .
H41B H 0.8413 0.7165 0.4234 0.063 Uiso 1 1 calc .
H41C H 0.9016 0.7424 0.4743 0.063 Uiso 1 1 calc .
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
O5 Ti1 O4 107.29(8) . .
O5 Ti1 O1 96.10(8) . .
O4 Ti1 O1 95.55(7) . .
O5 Ti1 O2 94.16(8) . .
O4 Ti1 O2 95.14(8) . .
O1 Ti1 O2 162.28(7) . .
O5 Ti1 N1 96.23(7) . .
O4 Ti1 N1 156.48(7) . .
O1 Ti1 N1 81.19(7) . .
O2 Ti1 N1 83.37(7) . .
O5 Ti1 O3 167.13(7) . .
O4 Ti1 O3 85.55(7) . .
O1 Ti1 O3 83.23(6) . .
O2 Ti1 O3 83.56(6) . .
N1 Ti1 O3 70.94(6) . .
C15 N1 C16 106.01(16) . .
C15 N1 C31 110.46(17) . .
C16 N1 C31 109.51(17) . .
C15 N1 Ti1 108.12(13) . .
C16 N1 Ti1 107.54(13) . .
C31 N1 Ti1 114.80(13) . .
C1 O1 Ti1 143.73(14) . .
C22 O2 Ti1 140.74(15) . .
C32 O3 C33 112.38(17) . .
C32 O3 Ti1 113.36(12) . .
C33 O3 Ti1 122.40(13) . .
C34 O4 Ti1 156.14(16) . .
C38 O5 Ti1 161.89(17) . .
O1 C1 C6 118.4(2) . .
O1 C1 C2 121.7(2) . .
C6 C1 C2 119.9(2) . .
C3 C2 C1 117.1(2) . .
C3 C2 C7 121.1(2) . .
C1 C2 C7 121.7(2) . .
C2 C3 C4 124.6(2) . .
C2 C3 H3 117.7 . .
C4 C3 H3 117.7 . .
C5 C4 C3 116.5(2) . .
C5 C4 C11 123.1(2) . .
C3 C4 C11 120.4(2) . .
C6 C5 C4 121.4(2) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C1 120.5(2) . .
C5 C6 C15 120.0(2) . .
C1 C6 C15 119.5(2) . .
C2 C7 C10 113.0(2) . .
C2 C7 C8 110.9(2) . .
C10 C7 C8 107.7(2) . .
C2 C7 C9 108.3(2) . .
C10 C7 C9 107.9(2) . .
C8 C7 C9 108.9(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C4 112.7(2) . .
C12 C11 C14 108.8(3) . .
C4 C11 C14 109.0(2) . .
C12 C11 C13 108.3(3) . .
C4 C11 C13 109.4(2) . .
C14 C11 C13 108.6(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C6 114.72(18) . .
N1 C15 H15A 108.6 . .
C6 C15 H15A 108.6 . .
N1 C15 H15B 108.6 . .
C6 C15 H15B 108.6 . .
H15A C15 H15B 107.6 . .
N1 C16 C17 114.50(18) . .
N1 C16 H16A 108.6 . .
C17 C16 H16A 108.6 . .
N1 C16 H16B 108.6 . .
C17 C16 H16B 108.6 . .
H16A C16 H16B 107.6 . .
C22 C17 C18 120.7(2) . .
C22 C17 C16 119.2(2) . .
C18 C17 C16 120.1(2) . .
C19 C18 C17 121.9(3) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C20 116.7(3) . .
C18 C19 C27 123.2(3) . .
C20 C19 C27 120.1(3) . .
C21 C20 C19 124.1(2) . .
C21 C20 H20 118.0 . .
C19 C20 H20 118.0 . .
C20 C21 C22 117.1(2) . .
C20 C21 C23 121.6(2) . .
C22 C21 C23 121.2(2) . .
O2 C22 C17 119.3(2) . .
O2 C22 C21 121.5(2) . .
C17 C22 C21 119.2(2) . .
C26 C23 C21 111.2(2) . .
C26 C23 C24 109.3(3) . .
C21 C23 C24 108.9(2) . .
C26 C23 C25 106.1(2) . .
C21 C23 C25 112.6(3) . .
C24 C23 C25 108.8(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C30 C27 C29 108.8(3) . .
C30 C27 C28 111.0(3) . .
C29 C27 C28 106.9(3) . .
C30 C27 C19 109.7(3) . .
C29 C27 C19 111.7(3) . .
C28 C27 C19 108.8(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 C31 C32 112.48(18) . .
N1 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
N1 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
O3 C32 C31 106.18(17) . .
O3 C32 H32A 110.5 . .
C31 C32 H32A 110.5 . .
O3 C32 H32B 110.5 . .
C31 C32 H32B 110.5 . .
H32A C32 H32B 108.7 . .
O3 C33 C33 112.07(17) . 2_756
O3 C33 H33A 109.2 . .
C33 C33 H33A 109.2 2_756 .
O3 C33 H33B 109.2 . .
C33 C33 H33B 109.2 2_756 .
H33A C33 H33B 107.9 . .
O4 C34 C35 108.9(2) . .
O4 C34 C37 108.2(3) . .
C35 C34 C37 111.6(3) . .
O4 C34 C36 108.3(2) . .
C35 C34 C36 110.6(3) . .
C37 C34 C36 109.2(3) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O5 C38 C39 108.5(2) . .
O5 C38 C40 107.5(2) . .
C39 C38 C40 111.3(3) . .
O5 C38 C41 108.6(2) . .
C39 C38 C41 111.2(2) . .
C40 C38 C41 109.6(2) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O5 1.7847(16) .
Ti1 O4 1.8025(16) .
Ti1 O1 1.9100(16) .
Ti1 O2 1.9149(17) .
Ti1 N1 2.3354(19) .
Ti1 O3 2.3617(16) .
N1 C15 1.491(3) .
N1 C16 1.493(3) .
N1 C31 1.493(3) .
O1 C1 1.344(3) .
O2 C22 1.340(3) .
O3 C32 1.438(3) .
O3 C33 1.440(3) .
O4 C34 1.427(3) .
O5 C38 1.426(3) .
C1 C6 1.400(3) .
C1 C2 1.413(3) .
C2 C3 1.388(3) .
C2 C7 1.529(3) .
C3 C4 1.396(4) .
C3 H3 0.9500 .
C4 C5 1.395(3) .
C4 C11 1.529(3) .
C5 C6 1.392(3) .
C5 H5 0.9500 .
C6 C15 1.504(3) .
C7 C10 1.534(4) .
C7 C8 1.542(4) .
C7 C9 1.544(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.512(4) .
C11 C14 1.540(4) .
C11 C13 1.540(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.501(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C22 1.392(3) .
C17 C18 1.398(3) .
C18 C19 1.376(4) .
C18 H18 0.9500 .
C19 C20 1.401(4) .
C19 C27 1.539(4) .
C20 C21 1.398(4) .
C20 H20 0.9500 .
C21 C22 1.427(3) .
C21 C23 1.536(4) .
C23 C26 1.532(4) .
C23 C24 1.538(4) .
C23 C25 1.540(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C30 1.523(5) .
C27 C29 1.531(5) .
C27 C28 1.534(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.513(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C33 1.488(5) 2_756
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.503(4) .
C34 C37 1.520(5) .
C34 C36 1.522(4) .
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 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.512(4) .
C38 C40 1.523(4) .
C38 C41 1.530(4) .
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 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
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 0.000 0.000 0.001 972 60 ' '
2 0.500 0.500 0.456 972 60 ' '
