#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:21:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179839 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013562.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_7013562
loop_
_publ_author_name
'Boyle, Timothy J.'
'Rodriguez, Mark A.'
'Alam, Todd M.'
_publ_section_title
;
 4,6-Dihydroxypyrimidine: a selective bridging ligand for controlled
 Group IV metal alkoxide structures
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4598
_journal_paper_doi               10.1039/b310087a
_journal_year                    2003
_chemical_formula_sum            'C44 H88 N4 O16 Ti4'
_chemical_formula_weight         1120.78
_chemical_name_common            Ti4(u-DHP)2(u-OPri)4(OPri)8
_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                96.204(6)
_cell_angle_beta                 98.401(6)
_cell_angle_gamma                103.870(6)
_cell_formula_units_Z            2
_cell_length_a                   11.732(5)
_cell_length_b                   15.003(6)
_cell_length_c                   17.776(7)
_cell_measurement_temperature    168(2)
_cell_volume                     2971(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24842
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_correction_T_min  0.7391
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS ver 2.03, Sheldrick (1999).'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.456
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+2.5172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                10049
_reflns_number_total             12945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310087a.txt
_cod_data_source_block           tjb219p
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2972(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013562
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
Ti1 Ti 0.28046(4) 0.81113(3) 1.06728(3) 0.03128(13) Uani 1 1 d . . .
Ti2 Ti 0.40835(5) 0.74209(3) 0.93174(3) 0.03161(13) Uani 1 1 d . . .
Ti3 Ti 0.73515(4) 0.78851(3) 0.43910(3) 0.03001(13) Uani 1 1 d . . .
Ti4 Ti 0.94660(4) 0.76966(3) 0.56944(3) 0.02964(13) Uani 1 1 d . . .
N1 N 0.5129(2) 0.88828(16) 0.93237(13) 0.0313(5) Uani 1 1 d . . .
N2 N 0.3795(2) 0.95883(16) 1.06711(13) 0.0310(5) Uani 1 1 d . . .
N3 N 1.05126(19) 0.91494(15) 0.56679(13) 0.0279(5) Uani 1 1 d . . .
N4 N 0.83604(19) 0.93478(15) 0.43551(13) 0.0284(5) Uani 1 1 d . . .
O1 O 0.38850(19) 0.80077(14) 0.83250(11) 0.0384(5) Uani 1 1 d . . .
O2 O 0.39112(19) 0.88425(13) 1.16662(11) 0.0372(5) Uani 1 1 d . . .
O3 O 0.26346(17) 0.79185(13) 0.95562(11) 0.0317(4) Uani 1 1 d . . .
O4 O 0.43107(17) 0.76869(13) 1.04318(11) 0.0318(4) Uani 1 1 d . . .
O5 O 0.23125(19) 0.70079(14) 1.09831(12) 0.0408(5) Uani 1 1 d . . .
O6 O 0.30452(19) 0.63012(13) 0.89854(12) 0.0394(5) Uani 1 1 d . . .
O7 O 0.15406(19) 0.85324(15) 1.08055(13) 0.0422(5) Uani 1 1 d . . .
O8 O 0.53943(19) 0.70798(14) 0.91681(12) 0.0406(5) Uani 1 1 d . . .
O9 O 0.99174(18) 0.86485(13) 0.66983(11) 0.0346(4) Uani 1 1 d . . .
O10 O 0.77990(18) 0.82401(13) 0.33585(11) 0.0357(5) Uani 1 1 d . . .
O11 O 0.78794(16) 0.81035(13) 0.55047(11) 0.0298(4) Uani 1 1 d . . .
O12 O 0.89906(16) 0.75492(12) 0.45816(11) 0.0304(4) Uani 1 1 d . . .
O13 O 0.66816(18) 0.66669(13) 0.40693(13) 0.0393(5) Uani 1 1 d . . .
O14 O 0.60180(17) 0.82507(14) 0.43196(12) 0.0384(5) Uani 1 1 d . . .
O15 O 0.86388(17) 0.66932(13) 0.60394(12) 0.0368(5) Uani 1 1 d . . .
O16 O 1.08406(17) 0.73829(14) 0.57822(13) 0.0388(5) Uani 1 1 d . . .
C1 C 0.5906(2) 0.96682(19) 0.96637(16) 0.0294(6) Uani 1 1 d . . .
H1 H 0.6272 0.9697 1.0182 0.035 Uiso 1 1 calc R . .
C2 C 0.4305(3) 0.9622(2) 1.14166(16) 0.0327(6) Uani 1 1 d . . .
C3 C 0.4858(3) 0.9580(2) 0.81785(16) 0.0369(7) Uani 1 1 d . . .
H3 H 0.4485 0.9553 0.7662 0.044 Uiso 1 1 calc R . .
C4 C 0.4605(3) 0.8827(2) 0.85783(16) 0.0332(6) Uani 1 1 d . . .
C5 C 0.1591(3) 0.7785(2) 0.89728(18) 0.0411(7) Uani 1 1 d . . .
H5 H 0.1758 0.7495 0.8481 0.049 Uiso 1 1 calc R . .
C6 C 0.0535(3) 0.7117(3) 0.9184(2) 0.0608(10) Uani 1 1 d . . .
H6A H 0.0735 0.6531 0.9258 0.091 Uiso 1 1 calc R . .
H6B H -0.0156 0.7000 0.8770 0.091 Uiso 1 1 calc R . .
H6C H 0.0344 0.7389 0.9661 0.091 Uiso 1 1 calc R . .
C7 C 0.1384(4) 0.8721(3) 0.8850(2) 0.0586(10) Uani 1 1 d . . .
H7A H 0.1199 0.9015 0.9320 0.088 Uiso 1 1 calc R . .
H7B H 0.0715 0.8637 0.8425 0.088 Uiso 1 1 calc R . .
H7C H 0.2104 0.9117 0.8724 0.088 Uiso 1 1 calc R . .
C8 C 0.5030(3) 0.7364(2) 1.10206(18) 0.0402(7) Uani 1 1 d . . .
H8 H 0.4724 0.7460 1.1511 0.048 Uiso 1 1 calc R . .
C9 C 0.6315(3) 0.7950(3) 1.1143(2) 0.0587(10) Uani 1 1 d . . .
H9A H 0.6638 0.7863 1.0670 0.088 Uiso 1 1 calc R . .
H9B H 0.6796 0.7758 1.1563 0.088 Uiso 1 1 calc R . .
H9C H 0.6338 0.8606 1.1274 0.088 Uiso 1 1 calc R . .
C10 C 0.4886(3) 0.6330(2) 1.0807(2) 0.0539(9) Uani 1 1 d . . .
H10A H 0.4036 0.6005 1.0697 0.081 Uiso 1 1 calc R . .
H10B H 0.5288 0.6096 1.1237 0.081 Uiso 1 1 calc R . .
H10C H 0.5241 0.6222 1.0351 0.081 Uiso 1 1 calc R . .
C11 C 0.1367(3) 0.6476(2) 1.1280(2) 0.0570(10) Uani 1 1 d . . .
H11 H 0.0616 0.6645 1.1081 0.068 Uiso 1 1 calc R . .
C12 C 0.1212(5) 0.5472(3) 1.1018(3) 0.0887(16) Uani 1 1 d . . .
H12A H 0.1062 0.5353 1.0454 0.133 Uiso 1 1 calc R . .
H12B H 0.0533 0.5106 1.1209 0.133 Uiso 1 1 calc R . .
H12C H 0.1937 0.5296 1.1217 0.133 Uiso 1 1 calc R . .
C13 C 0.1614(8) 0.6691(4) 1.2124(3) 0.163(4) Uani 1 1 d . . .
H13A H 0.2467 0.6780 1.2312 0.244 Uiso 1 1 calc R . .
H13B H 0.1154 0.6176 1.2340 0.244 Uiso 1 1 calc R . .
H13C H 0.1385 0.7260 1.2283 0.244 Uiso 1 1 calc R . .
C14 C 0.3031(3) 0.5439(2) 0.8559(2) 0.0498(9) Uani 1 1 d . . .
H14 H 0.3871 0.5393 0.8579 0.060 Uiso 1 1 calc R . .
C15 C 0.2485(5) 0.5413(4) 0.7750(3) 0.103(2) Uani 1 1 d . . .
H15A H 0.1656 0.5443 0.7724 0.155 Uiso 1 1 calc R . .
H15B H 0.2506 0.4834 0.7445 0.155 Uiso 1 1 calc R . .
H15C H 0.2932 0.5943 0.7545 0.155 Uiso 1 1 calc R . .
C16 C 0.2368(5) 0.4672(3) 0.8931(4) 0.0934(17) Uani 1 1 d . . .
H16A H 0.2735 0.4750 0.9474 0.140 Uiso 1 1 calc R . .
H16B H 0.2403 0.4072 0.8670 0.140 Uiso 1 1 calc R . .
H16C H 0.1534 0.4694 0.8892 0.140 Uiso 1 1 calc R . .
C17 C 0.0931(4) 0.9210(3) 1.0993(3) 0.0663(11) Uani 1 1 d . . .
H17 H 0.1119 0.9692 1.0651 0.080 Uiso 1 1 calc R . .
C18 C -0.0375(4) 0.8807(4) 1.0817(4) 0.125(3) Uani 1 1 d . . .
H18A H -0.0619 0.8556 1.0269 0.187 Uiso 1 1 calc R . .
H18B H -0.0779 0.9291 1.0941 0.187 Uiso 1 1 calc R . .
H18C H -0.0594 0.8308 1.1123 0.187 Uiso 1 1 calc R . .
C19 C 0.1362(5) 0.9682(4) 1.1788(3) 0.113(2) Uani 1 1 d . . .
H19A H 0.1176 0.9234 1.2144 0.169 Uiso 1 1 calc R . .
H19B H 0.0970 1.0180 1.1883 0.169 Uiso 1 1 calc R . .
H19C H 0.2227 0.9945 1.1866 0.169 Uiso 1 1 calc R . .
C20 C 0.6520(4) 0.7170(3) 0.8954(3) 0.0711(12) Uani 1 1 d . . .
H20 H 0.7074 0.7710 0.9314 0.085 Uiso 1 1 calc R . .
C21 C 0.6967(6) 0.6404(5) 0.9077(6) 0.197(5) Uani 1 1 d . . .
H21A H 0.6840 0.6233 0.9581 0.296 Uiso 1 1 calc R . .
H21B H 0.7823 0.6562 0.9062 0.296 Uiso 1 1 calc R . .
H21C H 0.6552 0.5880 0.8675 0.296 Uiso 1 1 calc R . .
C22 C 0.6549(10) 0.7403(9) 0.8217(6) 0.291(9) Uani 1 1 d . . .
H22A H 0.6266 0.6837 0.7838 0.437 Uiso 1 1 calc R . .
H22B H 0.7369 0.7716 0.8179 0.437 Uiso 1 1 calc R . .
H22C H 0.6032 0.7818 0.8117 0.437 Uiso 1 1 calc R . .
C23 C 1.1093(2) 0.97967(17) 0.53126(15) 0.0262(5) Uani 1 1 d . . .
H23 H 1.1117 0.9635 0.4785 0.031 Uiso 1 1 calc R . .
C24 C 0.8371(2) 0.91049(19) 0.35946(16) 0.0298(6) Uani 1 1 d . . .
C25 C 0.8945(2) 0.97465(19) 0.31682(16) 0.0318(6) Uani 1 1 d . . .
H25 H 0.8954 0.9588 0.2637 0.038 Uiso 1 1 calc R . .
C26 C 1.0494(2) 0.93643(18) 0.64330(16) 0.0291(6) Uani 1 1 d . . .
C27 C 0.7225(3) 0.8210(2) 0.61273(18) 0.0396(7) Uani 1 1 d . . .
H27 H 0.7717 0.8130 0.6612 0.047 Uiso 1 1 calc R . .
C28 C 0.7061(3) 0.9184(3) 0.6225(2) 0.0540(9) Uani 1 1 d . . .
H28A H 0.7844 0.9635 0.6350 0.081 Uiso 1 1 calc R . .
H28B H 0.6616 0.9258 0.6643 0.081 Uiso 1 1 calc R . .
H28C H 0.6617 0.9290 0.5747 0.081 Uiso 1 1 calc R . .
C29 C 0.6058(3) 0.7450(3) 0.5976(2) 0.0587(10) Uani 1 1 d . . .
H29A H 0.5529 0.7548 0.5529 0.088 Uiso 1 1 calc R . .
H29B H 0.5671 0.7471 0.6427 0.088 Uiso 1 1 calc R . .
H29C H 0.6223 0.6843 0.5872 0.088 Uiso 1 1 calc R . .
C30 C 0.9383(3) 0.7039(2) 0.39741(19) 0.0427(7) Uani 1 1 d . . .
H30 H 0.8807 0.6982 0.3486 0.051 Uiso 1 1 calc R . .
C31 C 0.9363(3) 0.6066(2) 0.4147(2) 0.0560(10) Uani 1 1 d . . .
H31A H 0.9946 0.6104 0.4611 0.084 Uiso 1 1 calc R . .
H31B H 0.9566 0.5712 0.3712 0.084 Uiso 1 1 calc R . .
H31C H 0.8564 0.5756 0.4227 0.084 Uiso 1 1 calc R . .
C32 C 1.0596(3) 0.7601(3) 0.3870(2) 0.0628(11) Uani 1 1 d . . .
H32A H 1.0520 0.8184 0.3694 0.094 Uiso 1 1 calc R . .
H32B H 1.0900 0.7244 0.3487 0.094 Uiso 1 1 calc R . .
H32C H 1.1151 0.7736 0.4361 0.094 Uiso 1 1 calc R . .
C33 C 0.5525(3) 0.6070(2) 0.37698(19) 0.0409(7) Uani 1 1 d . . .
H33 H 0.4927 0.6288 0.4038 0.049 Uiso 1 1 calc R . .
C34 C 0.5546(3) 0.5107(2) 0.3942(3) 0.0632(11) Uani 1 1 d . . .
H34A H 0.6124 0.4887 0.3675 0.095 Uiso 1 1 calc R . .
H34B H 0.4751 0.4683 0.3764 0.095 Uiso 1 1 calc R . .
H34C H 0.5776 0.5128 0.4497 0.095 Uiso 1 1 calc R . .
C35 C 0.5222(4) 0.6103(3) 0.2930(2) 0.0702(12) Uani 1 1 d . . .
H35A H 0.5208 0.6737 0.2851 0.105 Uiso 1 1 calc R . .
H35B H 0.4435 0.5680 0.2721 0.105 Uiso 1 1 calc R . .
H35C H 0.5823 0.5913 0.2667 0.105 Uiso 1 1 calc R . .
C36 C 0.5194(4) 0.8784(3) 0.4171(3) 0.0758(13) Uani 1 1 d . . .
H36 H 0.5359 0.9250 0.4647 0.091 Uiso 1 1 calc R . .
C37 C 0.3995(5) 0.8256(6) 0.4138(7) 0.224(6) Uani 1 1 d . . .
H37A H 0.3636 0.7989 0.3604 0.336 Uiso 1 1 calc R . .
H37B H 0.3531 0.8662 0.4338 0.336 Uiso 1 1 calc R . .
H37C H 0.3993 0.7756 0.4450 0.336 Uiso 1 1 calc R . .
C38 C 0.5367(6) 0.9300(7) 0.3606(5) 0.191(5) Uani 1 1 d . . .
H38A H 0.6194 0.9679 0.3704 0.287 Uiso 1 1 calc R . .
H38B H 0.4825 0.9705 0.3588 0.287 Uiso 1 1 calc R . .
H38C H 0.5208 0.8891 0.3113 0.287 Uiso 1 1 calc R . .
C39 C 0.8924(3) 0.5926(2) 0.6350(2) 0.0432(8) Uani 1 1 d . . .
H39 H 0.9623 0.5801 0.6138 0.052 Uiso 1 1 calc R . .
C40 C 0.7906(4) 0.5092(3) 0.6101(3) 0.0804(14) Uani 1 1 d . . .
H40A H 0.7215 0.5192 0.6315 0.121 Uiso 1 1 calc R . .
H40B H 0.8126 0.4553 0.6285 0.121 Uiso 1 1 calc R . .
H40C H 0.7704 0.4980 0.5538 0.121 Uiso 1 1 calc R . .
C41 C 0.9283(5) 0.6174(4) 0.7198(3) 0.0920(16) Uani 1 1 d . . .
H41A H 0.9939 0.6742 0.7321 0.138 Uiso 1 1 calc R . .
H41B H 0.9546 0.5667 0.7412 0.138 Uiso 1 1 calc R . .
H41C H 0.8602 0.6279 0.7421 0.138 Uiso 1 1 calc R . .
C42 C 1.2054(4) 0.7454(3) 0.6018(5) 0.123(3) Uani 1 1 d . . .
H42 H 1.2239 0.7720 0.5544 0.148 Uiso 1 1 calc R . .
C43 C 1.2384(4) 0.6620(4) 0.5748(5) 0.127(3) Uani 1 1 d . . .
H43A H 1.3210 0.6668 0.5983 0.191 Uiso 1 1 calc R . .
H43B H 1.2313 0.6549 0.5187 0.191 Uiso 1 1 calc R . .
H43C H 1.1853 0.6079 0.5891 0.191 Uiso 1 1 calc R . .
C44 C 1.2750(6) 0.8143(6) 0.6424(6) 0.243(7) Uani 1 1 d . . .
H44A H 1.3286 0.8478 0.6114 0.364 Uiso 1 1 calc R . .
H44B H 1.3220 0.7948 0.6847 0.364 Uiso 1 1 calc R . .
H44C H 1.2298 0.8552 0.6633 0.364 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'
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'
N N 0.0061 0.0033 '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
O7 Ti1 O5 97.50(10) . . ?
O7 Ti1 O3 101.77(9) . . ?
O5 Ti1 O3 108.53(9) . . ?
O7 Ti1 O2 96.78(10) . . ?
O5 Ti1 O2 99.84(9) . . ?
O3 Ti1 O2 143.43(8) . . ?
O7 Ti1 O4 174.68(9) . . ?
O5 Ti1 O4 87.06(9) . . ?
O3 Ti1 O4 74.06(8) . . ?
O2 Ti1 O4 85.09(9) . . ?
O7 Ti1 N2 87.25(10) . . ?
O5 Ti1 N2 161.03(10) . . ?
O3 Ti1 N2 88.27(8) . . ?
O2 Ti1 N2 61.29(8) . . ?
O4 Ti1 N2 89.30(8) . . ?
O7 Ti1 C2 93.09(10) . . ?
O5 Ti1 C2 129.44(10) . . ?
O3 Ti1 C2 117.35(9) . . ?
O2 Ti1 C2 29.66(8) . . ?
O4 Ti1 C2 86.07(9) . . ?
N2 Ti1 C2 31.64(8) . . ?
O7 Ti1 Ti2 140.42(8) . . ?
O5 Ti1 Ti2 97.18(7) . . ?
O3 Ti1 Ti2 38.65(6) . . ?
O2 Ti1 Ti2 116.52(7) . . ?
O4 Ti1 Ti2 35.50(5) . . ?
N2 Ti1 Ti2 90.54(6) . . ?
C2 Ti1 Ti2 105.26(7) . . ?
O8 Ti2 O6 96.85(10) . . ?
O8 Ti2 O4 102.50(9) . . ?
O6 Ti2 O4 109.68(9) . . ?
O8 Ti2 O1 95.92(9) . . ?
O6 Ti2 O1 99.12(9) . . ?
O4 Ti2 O1 143.32(8) . . ?
O8 Ti2 O3 175.20(9) . . ?
O6 Ti2 O3 87.67(9) . . ?
O4 Ti2 O3 74.34(8) . . ?
O1 Ti2 O3 84.91(8) . . ?
O8 Ti2 N1 86.97(10) . . ?
O6 Ti2 N1 160.32(9) . . ?
O4 Ti2 N1 88.14(8) . . ?
O1 Ti2 N1 61.24(8) . . ?
O3 Ti2 N1 89.30(8) . . ?
O8 Ti2 C4 92.30(10) . . ?
O6 Ti2 C4 128.78(10) . . ?
O4 Ti2 C4 117.21(9) . . ?
O1 Ti2 C4 29.69(8) . . ?
O3 Ti2 C4 86.07(9) . . ?
N1 Ti2 C4 31.56(8) . . ?
O8 Ti2 Ti1 141.37(7) . . ?
O6 Ti2 Ti1 98.24(7) . . ?
O4 Ti2 Ti1 38.87(6) . . ?
O1 Ti2 Ti1 116.35(7) . . ?
O3 Ti2 Ti1 35.57(5) . . ?
N1 Ti2 Ti1 90.46(6) . . ?
C4 Ti2 Ti1 105.19(7) . . ?
O14 Ti3 O13 97.56(10) . . ?
O14 Ti3 O11 100.80(9) . . ?
O13 Ti3 O11 109.86(9) . . ?
O14 Ti3 O10 97.20(9) . . ?
O13 Ti3 O10 97.76(9) . . ?
O11 Ti3 O10 144.42(8) . . ?
O14 Ti3 O12 174.07(9) . . ?
O13 Ti3 O12 86.97(9) . . ?
O11 Ti3 O12 73.96(8) . . ?
O10 Ti3 O12 85.93(8) . . ?
O14 Ti3 N4 89.01(9) . . ?
O13 Ti3 N4 158.63(10) . . ?
O11 Ti3 N4 88.65(8) . . ?
O10 Ti3 N4 61.13(8) . . ?
O12 Ti3 N4 88.10(8) . . ?
O14 Ti3 C24 94.35(9) . . ?
O13 Ti3 C24 127.21(10) . . ?
O11 Ti3 C24 117.98(8) . . ?
O10 Ti3 C24 29.58(8) . . ?
O12 Ti3 C24 85.87(8) . . ?
N4 Ti3 C24 31.56(8) . . ?
O14 Ti3 Ti4 139.30(8) . . ?
O13 Ti3 Ti4 98.03(7) . . ?
O11 Ti3 Ti4 38.50(5) . . ?
O10 Ti3 Ti4 117.51(7) . . ?
O12 Ti3 Ti4 35.54(6) . . ?
N4 Ti3 Ti4 89.89(6) . . ?
C24 Ti3 Ti4 105.41(7) . . ?
O16 Ti4 O15 96.34(9) . . ?
O16 Ti4 O12 101.66(9) . . ?
O15 Ti4 O12 108.73(9) . . ?
O16 Ti4 O9 96.19(9) . . ?
O15 Ti4 O9 99.91(9) . . ?
O12 Ti4 O9 144.03(8) . . ?
O16 Ti4 O11 175.19(9) . . ?
O15 Ti4 O11 87.35(8) . . ?
O12 Ti4 O11 74.16(8) . . ?
O9 Ti4 O11 86.17(8) . . ?
O16 Ti4 N3 87.30(9) . . ?
O15 Ti4 N3 160.93(9) . . ?
O12 Ti4 N3 88.70(8) . . ?
O9 Ti4 N3 61.05(8) . . ?
O11 Ti4 N3 90.20(8) . . ?
O16 Ti4 C26 92.12(9) . . ?
O15 Ti4 C26 129.36(10) . . ?
O12 Ti4 C26 118.18(8) . . ?
O9 Ti4 C26 29.46(8) . . ?
O11 Ti4 C26 87.88(8) . . ?
N3 Ti4 C26 31.59(8) . . ?
O16 Ti4 Ti3 140.28(8) . . ?
O15 Ti4 Ti3 97.61(7) . . ?
O12 Ti4 Ti3 38.62(6) . . ?
O9 Ti4 Ti3 117.59(6) . . ?
O11 Ti4 Ti3 35.63(5) . . ?
N3 Ti4 Ti3 91.28(6) . . ?
C26 Ti4 Ti3 106.91(6) . . ?
C1 N1 C4 118.6(2) . . ?
C1 N1 Ti2 152.38(19) . . ?
C4 N1 Ti2 89.03(16) . . ?
C1 N2 C2 118.6(2) 2_677 . ?
C1 N2 Ti1 152.74(19) 2_677 . ?
C2 N2 Ti1 88.65(16) . . ?
C23 N3 C26 118.6(2) . . ?
C23 N3 Ti4 151.96(19) . . ?
C26 N3 Ti4 89.35(15) . . ?
C23 N4 C24 118.9(2) 2_776 . ?
C23 N4 Ti3 151.95(19) 2_776 . ?
C24 N4 Ti3 89.05(16) . . ?
C4 O1 Ti2 98.69(17) . . ?
C2 O2 Ti1 98.77(17) . . ?
C5 O3 Ti1 129.96(18) . . ?
C5 O3 Ti2 120.70(18) . . ?
Ti1 O3 Ti2 105.78(9) . . ?
C8 O4 Ti2 130.59(18) . . ?
C8 O4 Ti1 119.99(17) . . ?
Ti2 O4 Ti1 105.63(9) . . ?
C11 O5 Ti1 141.6(2) . . ?
C14 O6 Ti2 137.8(2) . . ?
C17 O7 Ti1 155.9(2) . . ?
C20 O8 Ti2 156.5(2) . . ?
C26 O9 Ti4 98.70(17) . . ?
C24 O10 Ti3 98.64(17) . . ?
C27 O11 Ti3 130.79(18) . . ?
C27 O11 Ti4 120.38(17) . . ?
Ti3 O11 Ti4 105.87(9) . . ?
C30 O12 Ti4 130.32(19) . . ?
C30 O12 Ti3 121.04(18) . . ?
Ti4 O12 Ti3 105.84(9) . . ?
C33 O13 Ti3 138.10(19) . . ?
C36 O14 Ti3 161.1(2) . . ?
C39 O15 Ti4 135.16(19) . . ?
C42 O16 Ti4 159.0(3) . . ?
N2 C1 N1 124.2(3) 2_677 . ?
O2 C2 N2 111.3(2) . . ?
O2 C2 C3 127.5(3) . 2_677 ?
N2 C2 C3 121.2(3) . 2_677 ?
O2 C2 Ti1 51.57(14) . . ?
N2 C2 Ti1 59.71(14) . . ?
C3 C2 Ti1 178.1(2) 2_677 . ?
C4 C3 C2 116.0(3) . 2_677 ?
O1 C4 N1 111.0(2) . . ?
O1 C4 C3 127.7(3) . . ?
N1 C4 C3 121.3(3) . . ?
O1 C4 Ti2 51.62(13) . . ?
N1 C4 Ti2 59.42(14) . . ?
C3 C4 Ti2 178.8(2) . . ?
O3 C5 C7 109.2(3) . . ?
O3 C5 C6 110.0(3) . . ?
C7 C5 C6 114.1(3) . . ?
O4 C8 C10 109.6(3) . . ?
O4 C8 C9 109.2(2) . . ?
C10 C8 C9 114.1(3) . . ?
O5 C11 C13 109.3(4) . . ?
O5 C11 C12 109.7(3) . . ?
C13 C11 C12 111.4(4) . . ?
O6 C14 C15 108.7(3) . . ?
O6 C14 C16 108.3(3) . . ?
C15 C14 C16 113.1(4) . . ?
O7 C17 C19 111.7(4) . . ?
O7 C17 C18 110.9(4) . . ?
C19 C17 C18 113.2(4) . . ?
C22 C20 C21 113.4(6) . . ?
C22 C20 O8 113.0(5) . . ?
C21 C20 O8 112.1(4) . . ?
N4 C23 N3 124.1(3) 2_776 . ?
O10 C24 N4 111.1(2) . . ?
O10 C24 C25 127.8(3) . . ?
N4 C24 C25 121.1(2) . . ?
O10 C24 Ti3 51.78(13) . . ?
N4 C24 Ti3 59.38(13) . . ?
C25 C24 Ti3 178.3(2) . . ?
C24 C25 C26 116.2(3) . 2_776 ?
O9 C26 N3 110.9(2) . . ?
O9 C26 C25 128.0(3) . 2_776 ?
N3 C26 C25 121.1(2) . 2_776 ?
O9 C26 Ti4 51.84(14) . . ?
N3 C26 Ti4 59.06(13) . . ?
C25 C26 Ti4 179.3(2) 2_776 . ?
O11 C27 C28 109.2(2) . . ?
O11 C27 C29 109.7(3) . . ?
C28 C27 C29 113.8(3) . . ?
O12 C30 C32 108.5(3) . . ?
O12 C30 C31 110.3(3) . . ?
C32 C30 C31 114.0(3) . . ?
O13 C33 C35 109.5(3) . . ?
O13 C33 C34 107.3(3) . . ?
C35 C33 C34 112.7(3) . . ?
C38 C36 O14 115.1(4) . . ?
C38 C36 C37 115.5(6) . . ?
O14 C36 C37 111.8(4) . . ?
O15 C39 C40 109.6(3) . . ?
O15 C39 C41 109.1(3) . . ?
C40 C39 C41 113.9(4) . . ?
C44 C42 O16 123.3(4) . . ?
C44 C42 C43 124.3(5) . . ?
O16 C42 C43 112.4(4) . . ?
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
Ti1 O7 1.781(2) . ?
Ti1 O5 1.792(2) . ?
Ti1 O3 1.948(2) . ?
Ti1 O2 2.058(2) . ?
Ti1 O4 2.101(2) . ?
Ti1 N2 2.242(2) . ?
Ti1 C2 2.596(3) . ?
Ti1 Ti2 3.2235(11) . ?
Ti2 O8 1.779(2) . ?
Ti2 O6 1.802(2) . ?
Ti2 O4 1.944(2) . ?
Ti2 O1 2.063(2) . ?
Ti2 O3 2.092(2) . ?
Ti2 N1 2.240(2) . ?
Ti2 C4 2.601(3) . ?
Ti3 O14 1.770(2) . ?
Ti3 O13 1.800(2) . ?
Ti3 O11 1.953(2) . ?
Ti3 O10 2.070(2) . ?
Ti3 O12 2.092(2) . ?
Ti3 N4 2.242(2) . ?
Ti3 C24 2.605(3) . ?
Ti3 Ti4 3.2251(11) . ?
Ti4 O16 1.776(2) . ?
Ti4 O15 1.805(2) . ?
Ti4 O12 1.949(2) . ?
Ti4 O9 2.077(2) . ?
Ti4 O11 2.087(2) . ?
Ti4 N3 2.240(2) . ?
Ti4 C26 2.611(3) . ?
N1 C1 1.325(3) . ?
N1 C4 1.361(4) . ?
N2 C1 1.319(3) 2_677 ?
N2 C2 1.362(4) . ?
N3 C23 1.322(3) . ?
N3 C26 1.368(4) . ?
N4 C23 1.319(3) 2_776 ?
N4 C24 1.364(4) . ?
O1 C4 1.303(3) . ?
O2 C2 1.300(3) . ?
O3 C5 1.443(3) . ?
O4 C8 1.446(3) . ?
O5 C11 1.408(4) . ?
O6 C14 1.422(4) . ?
O7 C17 1.414(4) . ?
O8 C20 1.407(4) . ?
O9 C26 1.299(3) . ?
O10 C24 1.301(3) . ?
O11 C27 1.452(3) . ?
O12 C30 1.448(3) . ?
O13 C33 1.425(3) . ?
O14 C36 1.410(4) . ?
O15 C39 1.418(3) . ?
O16 C42 1.399(5) . ?
C1 N2 1.319(3) 2_677 ?
C2 C3 1.400(4) 2_677 ?
C3 C4 1.394(4) . ?
C3 C2 1.400(4) 2_677 ?
C5 C7 1.514(5) . ?
C5 C6 1.517(5) . ?
C8 C10 1.519(5) . ?
C8 C9 1.523(5) . ?
C11 C13 1.472(7) . ?
C11 C12 1.487(6) . ?
C14 C15 1.480(6) . ?
C14 C16 1.500(6) . ?
C17 C19 1.468(7) . ?
C17 C18 1.479(6) . ?
C20 C22 1.396(9) . ?
C20 C21 1.398(7) . ?
C23 N4 1.319(3) 2_776 ?
C24 C25 1.397(4) . ?
C25 C26 1.398(4) 2_776 ?
C26 C25 1.398(4) 2_776 ?
C27 C28 1.514(5) . ?
C27 C29 1.525(5) . ?
C30 C32 1.518(5) . ?
C30 C31 1.519(5) . ?
C33 C35 1.492(5) . ?
C33 C34 1.514(5) . ?
C36 C38 1.342(6) . ?
C36 C37 1.429(7) . ?
C39 C40 1.482(5) . ?
C39 C41 1.485(6) . ?
C42 C44 1.232(7) . ?
C42 C43 1.451(6) . ?
