#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307358.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_4307358
loop_
_publ_author_name
'Timothy J. Boyle'
'Robin M. Sewell'
'Leigh Anna M. Ottley'
'Harry D. Pratt'
'Christopher J. Quintana'
'Scott D. Bunge'
_publ_contact_author_address     '1001 University Blvd, Albuquerque, NM 87106'
_publ_contact_author_email       tjboyle@sandia.gov
_publ_contact_author_fax         '(505) 272-7336'
_publ_contact_author_name        'Timothy J. Boyle et.al.'
_publ_section_title
;
Controlled Synthesis of a Structurally Characterized Family of Sterically
Constrained Heterocyclic Alkoxy-Modified Titanium Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1825
_journal_page_last               1835
_journal_paper_doi               10.1021/ic0618798
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C24 H22 N2 O4 S2 Ti'
_chemical_formula_sum            'C24 H22 N2 O4 S2 Ti'
_chemical_formula_weight         514.46
_chemical_name_common            '18 Ti(OPy)2(4-MP)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                104.405(3)
_cell_angle_beta                 90.340(3)
_cell_angle_gamma                99.668(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4060(13)
_cell_length_b                   10.4494(16)
_cell_length_c                   14.278(2)
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      1.47
_cell_volume                     1196.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6142
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         5156
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          9.611
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+2.3119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                4744
_reflns_number_total             5156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618798si20061106_104430_14.cif
_cod_data_source_block           gra012s
_cod_original_cell_volume        1195.9(3)
_cod_database_code               4307358
loop_
_symmetry_equiv_pos_as_xyz
'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 0.7428(3) 0.5569(3) 0.9447(2) 0.0659(8) Uani 1 1 d . . .
Ti2 Ti 0.95124(14) 0.36460(12) 0.36605(10) 0.0000(2) Uani 1 1 d . . .
S1 S 0.5128(5) 0.8664(4) 0.5633(3) 0.0661(11) Uani 1 1 d . . .
S2 S 0.4955(5) 1.0322(4) 1.3711(3) 0.0630(11) Uani 1 1 d . . .
S3 S 1.1851(5) 0.0539(4) 0.7457(3) 0.0651(11) Uani 1 1 d . . .
S4 S 1.2000(6) -0.1108(4) -0.0611(3) 0.0650(10) Uani 1 1 d . . .
O1 O 0.6235(9) 0.4525(7) 0.8301(5) 0.0319(17) Uani 1 1 d . . .
O2 O 0.9100(10) 0.6013(8) 1.0413(6) 0.0345(18) Uani 1 1 d . . .
O3 O 0.7716(10) 0.7117(8) 0.8963(6) 0.0381(19) Uani 1 1 d . . .
O4 O 0.5857(10) 0.5941(9) 1.0308(6) 0.0395(19) Uani 1 1 d . . .
O5 O 0.9234(9) 0.2119(8) 0.4129(5) 0.0343(18) Uani 1 1 d . . .
O6 O 1.1139(10) 0.3255(8) 0.2775(6) 0.033(2) Uani 1 1 d . . .
O7 O 1.0721(8) 0.4711(8) 0.4784(6) 0.0309(17) Uani 1 1 d . . .
O8 O 0.7870(9) 0.3196(8) 0.2686(6) 0.0334(18) Uani 1 1 d . . .
N1 N 0.9614(9) 0.5089(8) 0.8665(6) 0.0244(19) Uani 1 1 d . . .
N2 N 0.7156(11) 0.3451(10) 0.9574(7) 0.032(2) Uani 1 1 d . . .
H1 H 1.330(9) -0.090(7) -0.031(5) 0.012(19) Uiso 1 1 d . . .
H4 H 1.150(8) 0.163(7) 0.787(5) 0.000(18) Uiso 1 1 d . . .
H15 H 0.638(7) 0.866(6) 0.519(5) 0.000(16) Uiso 1 1 d . . .
C1 C 1.0656(13) 0.5732(12) 1.0295(8) 0.034(2) Uani 1 1 d . . .
H1A H 1.0797 0.5034 1.0621 0.041 Uiso 1 1 calc R . .
H1B H 1.1443 0.6540 1.0592 0.041 Uiso 1 1 calc R . .
C2 C 1.0962(14) 0.5257(11) 0.9223(8) 0.030(2) Uani 1 1 d . . .
C3 C 1.2389(13) 0.5029(14) 0.8847(11) 0.039(3) Uani 1 1 d . . .
H3 H 1.3294 0.5120 0.9263 0.047 Uiso 1 1 calc R . .
C4 C 1.2526(14) 0.4673(12) 0.7880(11) 0.039(3) Uani 1 1 d . . .
H4A H 1.3525 0.4545 0.7614 0.047 Uiso 1 1 calc R . .
C5 C 1.1163(16) 0.4504(12) 0.7296(8) 0.036(3) Uani 1 1 d . . .
H5 H 1.1223 0.4249 0.6619 0.043 Uiso 1 1 calc R . .
C6 C 0.9716(13) 0.4704(12) 0.7692(8) 0.035(3) Uani 1 1 d . . .
H6 H 0.8788 0.4574 0.7286 0.042 Uiso 1 1 calc R . .
C7 C 0.7749(14) 0.3114(13) 1.0369(8) 0.031(3) Uani 1 1 d . . .
H7 H 0.8248 0.3771 1.0912 0.037 Uiso 1 1 calc R . .
C8 C 0.757(2) 0.1778(16) 1.0322(11) 0.063(4) Uani 1 1 d . . .
H8 H 0.7945 0.1511 1.0854 0.076 Uiso 1 1 calc R . .
C9 C 0.686(3) 0.0795(17) 0.9514(13) 0.088(6) Uani 1 1 d . . .
H9 H 0.6753 -0.0121 0.9496 0.106 Uiso 1 1 calc R . .
C10 C 0.6311(18) 0.1204(13) 0.8737(9) 0.051(3) Uani 1 1 d . . .
H10 H 0.5829 0.0563 0.8181 0.062 Uiso 1 1 calc R . .
C11 C 0.6470(16) 0.2516(14) 0.8781(9) 0.037(3) Uani 1 1 d . . .
C12 C 0.5977(13) 0.3105(11) 0.7998(9) 0.037(3) Uani 1 1 d . . .
H12A H 0.6598 0.2825 0.7428 0.045 Uiso 1 1 calc R . .
H12B H 0.4830 0.2765 0.7814 0.045 Uiso 1 1 calc R . .
C13 C 0.7116(14) 0.7382(9) 0.8168(9) 0.035(3) Uani 1 1 d . . .
C14 C 0.8131(13) 0.7729(10) 0.7476(8) 0.030(2) Uani 1 1 d . . .
H14 H 0.9247 0.7746 0.7552 0.036 Uiso 1 1 calc R . .
C15 C 0.7547(14) 0.8046(12) 0.6691(9) 0.041(3) Uani 1 1 d . . .
H15A H 0.8257 0.8229 0.6216 0.049 Uiso 1 1 calc R . .
C16 C 0.5910(15) 0.8107(11) 0.6572(9) 0.038(3) Uani 1 1 d . . .
C17 C 0.4907(14) 0.7806(12) 0.7282(10) 0.041(3) Uani 1 1 d . . .
H17 H 0.3801 0.7839 0.7227 0.049 Uiso 1 1 calc R . .
C18 C 0.5510(13) 0.7454(10) 0.8080(9) 0.035(2) Uani 1 1 d . . .
H18 H 0.4811 0.7266 0.8559 0.042 Uiso 1 1 calc R . .
C19 C 0.5675(14) 0.6962(13) 1.1094(8) 0.039(3) Uani 1 1 d . . .
C20 C 0.629(2) 0.8240(16) 1.1150(11) 0.065(4) Uani 1 1 d . . .
H20 H 0.6820 0.8448 1.0614 0.078 Uiso 1 1 calc R . .
C21 C 0.6203(19) 0.9293(14) 1.1969(11) 0.054(3) Uani 1 1 d . . .
H21 H 0.6792 1.0159 1.2023 0.064 Uiso 1 1 calc R . .
C22 C 0.5220(16) 0.9018(14) 1.2694(9) 0.047(3) Uani 1 1 d . . .
C23 C 0.4537(18) 0.7706(14) 1.2634(11) 0.053(4) Uani 1 1 d . . .
H23 H 0.3928 0.7497 1.3143 0.063 Uiso 1 1 calc R . .
C24 C 0.4737(17) 0.6679(13) 1.1828(10) 0.047(3) Uani 1 1 d . . .
H24 H 0.4230 0.5792 1.1787 0.057 Uiso 1 1 calc R . .
C25 C 0.9806(12) 0.1767(11) 0.4908(7) 0.027(2) Uani 1 1 d . . .
C26 C 1.1448(13) 0.1728(11) 0.5032(8) 0.032(2) Uani 1 1 d . . .
H26 H 1.2164 0.1956 0.4572 0.038 Uiso 1 1 calc R . .
C27 C 1.2032(14) 0.1368(11) 0.5798(10) 0.039(3) Uani 1 1 d . . .
H27 H 1.3135 0.1327 0.5858 0.047 Uiso 1 1 calc R . .
C28 C 1.0989(15) 0.1060(12) 0.6494(9) 0.039(3) Uani 1 1 d . . .
C29 C 0.9410(15) 0.1165(11) 0.6429(9) 0.036(3) Uani 1 1 d . . .
H29 H 0.8725 0.0992 0.6917 0.043 Uiso 1 1 calc R . .
C30 C 0.8785(13) 0.1530(11) 0.5632(9) 0.038(3) Uani 1 1 d . . .
H30 H 0.7691 0.1613 0.5591 0.046 Uiso 1 1 calc R . .
C31 C 1.1319(13) 0.2271(11) 0.2014(9) 0.029(2) Uani 1 1 d . . .
C32 C 1.0558(16) 0.0919(12) 0.1943(9) 0.044(3) Uani 1 1 d . . .
H32 H 0.9847 0.0717 0.2412 0.052 Uiso 1 1 calc R . .
C33 C 1.088(2) -0.0092(14) 0.1171(11) 0.059(4) Uani 1 1 d . . .
H33 H 1.0532 -0.0995 0.1171 0.071 Uiso 1 1 calc R . .
C34 C 1.1701(17) 0.0214(12) 0.0419(9) 0.044(3) Uani 1 1 d . . .
C35 C 1.2410(18) 0.1512(15) 0.0475(11) 0.058(4) Uani 1 1 d . . .
H35 H 1.3029 0.1702 -0.0035 0.070 Uiso 1 1 calc R . .
C36 C 1.2236(17) 0.2555(13) 0.1268(11) 0.048(3) Uani 1 1 d . . .
H36 H 1.2736 0.3440 0.1296 0.057 Uiso 1 1 calc R . .
C37 C 1.0992(15) 0.6085(12) 0.5074(9) 0.041(3) Uani 1 1 d . . .
H37A H 1.2145 0.6419 0.5240 0.049 Uiso 1 1 calc R . .
H37B H 1.0394 0.6378 0.5653 0.049 Uiso 1 1 calc R . .
C38 C 1.0473(14) 0.6649(11) 0.4297(9) 0.033(3) Uani 1 1 d . . .
C39 C 1.0616(19) 0.8010(13) 0.4361(10) 0.054(4) Uani 1 1 d . . .
H39 H 1.1078 0.8645 0.4925 0.065 Uiso 1 1 calc R . .
C40 C 1.008(2) 0.8426(13) 0.3593(12) 0.060(4) Uani 1 1 d . . .
H40 H 1.0180 0.9347 0.3627 0.072 Uiso 1 1 calc R . .
C41 C 0.939(2) 0.7502(14) 0.2783(10) 0.055(4) Uani 1 1 d . . .
H41 H 0.8993 0.7735 0.2243 0.066 Uiso 1 1 calc R . .
C42 C 0.9332(18) 0.6209(14) 0.2825(9) 0.052(4) Uani 1 1 d . . .
H42 H 0.8907 0.5561 0.2258 0.063 Uiso 1 1 calc R . .
N4 N 0.9768(11) 0.5726(10) 0.3520(6) 0.030(2) Uani 1 1 d . . .
C44 C 0.4488(14) 0.4576(13) 0.5260(10) 0.043(3) Uani 1 1 d . . .
H44 H 0.3516 0.4758 0.5542 0.052 Uiso 1 1 calc R . .
C45 C 0.4537(14) 0.4182(12) 0.4244(9) 0.038(3) Uani 1 1 d . . .
H45 H 0.3611 0.4072 0.3840 0.046 Uiso 1 1 calc R . .
C46 C 0.6017(12) 0.3961(11) 0.3864(8) 0.028(2) Uani 1 1 d . . .
C47 C 0.6298(15) 0.3493(14) 0.2804(9) 0.045(3) Uani 1 1 d . . .
H47A H 0.5502 0.2691 0.2508 0.054 Uiso 1 1 calc R . .
H47B H 0.6167 0.4195 0.2480 0.054 Uiso 1 1 calc R . .
N3 N 0.7345(11) 0.4152(9) 0.4429(7) 0.029(2) Uani 1 1 d . . .
C49 C 0.7208(12) 0.4474(11) 0.5390(9) 0.027(2) Uani 1 1 d . . .
H49 H 0.8138 0.4550 0.5783 0.033 Uiso 1 1 calc R . .
C50 C 0.5821(14) 0.4698(12) 0.5839(10) 0.038(3) Uani 1 1 d . . .
H50 H 0.5787 0.4927 0.6517 0.045 Uiso 1 1 calc R . .
H16 H 0.661(11) 1.094(10) 1.368(7) 0.06(3) Uiso 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
O4 Ti1 O2 94.1(4) . . ?
O4 Ti1 O3 100.5(4) . . ?
O2 Ti1 O3 101.9(4) . . ?
O4 Ti1 O1 103.3(4) . . ?
O2 Ti1 O1 155.8(4) . . ?
O3 Ti1 O1 91.4(4) . . ?
O4 Ti1 N1 168.4(4) . . ?
O2 Ti1 N1 75.0(4) . . ?
O3 Ti1 N1 85.9(3) . . ?
O1 Ti1 N1 86.1(3) . . ?
O4 Ti1 N2 92.1(4) . . ?
O2 Ti1 N2 87.6(4) . . ?
O3 Ti1 N2 163.6(4) . . ?
O1 Ti1 N2 75.3(4) . . ?
N1 Ti1 N2 83.6(3) . . ?
O5 Ti2 O8 101.9(3) . . ?
O5 Ti2 O7 92.8(3) . . ?
O8 Ti2 O7 156.1(3) . . ?
O5 Ti2 O6 99.9(4) . . ?
O8 Ti2 O6 93.4(4) . . ?
O7 Ti2 O6 102.5(4) . . ?
O5 Ti2 N3 87.1(3) . . ?
O8 Ti2 N3 75.6(3) . . ?
O7 Ti2 N3 86.6(3) . . ?
O6 Ti2 N3 168.1(4) . . ?
O5 Ti2 N4 164.4(3) . . ?
O8 Ti2 N4 87.1(4) . . ?
O7 Ti2 N4 74.8(3) . . ?
O6 Ti2 N4 92.2(4) . . ?
N3 Ti2 N4 82.8(3) . . ?
C16 S1 H15 94(3) . . ?
C22 S2 H16 90(4) . . ?
C28 S3 H4 77(3) . . ?
C34 S4 H1 85(4) . . ?
C12 O1 Ti1 124.6(7) . . ?
C1 O2 Ti1 126.3(7) . . ?
C13 O3 Ti1 133.1(7) . . ?
C19 O4 Ti1 136.3(8) . . ?
C25 O5 Ti2 136.4(7) . . ?
C31 O6 Ti2 136.6(8) . . ?
C37 O7 Ti2 125.8(7) . . ?
C47 O8 Ti2 125.5(7) . . ?
C2 N1 C6 118.1(9) . . ?
C2 N1 Ti1 115.7(7) . . ?
C6 N1 Ti1 126.1(7) . . ?
C11 N2 C7 122.3(10) . . ?
C11 N2 Ti1 114.6(8) . . ?
C7 N2 Ti1 122.9(8) . . ?
O2 C1 C2 110.5(9) . . ?
O2 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O2 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 122.3(11) . . ?
N1 C2 C1 111.6(9) . . ?
C3 C2 C1 126.1(11) . . ?
C4 C3 C2 120.6(12) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.0(11) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
C6 C5 C4 120.5(11) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N1 C6 C5 120.5(10) . . ?
N1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N2 116.4(11) . . ?
C8 C7 H7 121.8 . . ?
N2 C7 H7 121.8 . . ?
C7 C8 C9 122.3(13) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 118.2(14) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C11 C10 C9 119.8(13) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 N2 121.0(12) . . ?
C10 C11 C12 125.9(12) . . ?
N2 C11 C12 113.1(11) . . ?
O1 C12 C11 111.4(10) . . ?
O1 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O1 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
O3 C13 C18 120.4(11) . . ?
O3 C13 C14 120.8(10) . . ?
C18 C13 C14 118.5(11) . . ?
C15 C14 C13 121.3(11) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 121.5(11) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 117.1(11) . . ?
C17 C16 S1 119.5(9) . . ?
C15 C16 S1 123.2(10) . . ?
C16 C17 C18 121.2(11) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 120.3(11) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 O4 122.3(12) . . ?
C20 C19 C24 118.2(11) . . ?
O4 C19 C24 119.3(12) . . ?
C19 C20 C21 123.4(13) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C22 C21 C20 118.0(13) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 118.6(12) . . ?
C23 C22 S2 121.0(10) . . ?
C21 C22 S2 120.3(11) . . ?
C22 C23 C24 121.0(12) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 120.2(12) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O5 C25 C30 120.4(9) . . ?
O5 C25 C26 120.9(9) . . ?
C30 C25 C26 118.5(10) . . ?
C27 C26 C25 121.6(10) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 119.6(11) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.4(11) . . ?
C29 C28 S3 123.1(9) . . ?
C27 C28 S3 116.6(9) . . ?
C28 C29 C30 120.5(10) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.2(10) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
O6 C31 C36 119.7(11) . . ?
O6 C31 C32 121.1(10) . . ?
C36 C31 C32 119.1(11) . . ?
C33 C32 C31 119.1(11) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.4(12) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(12) . . ?
C33 C34 S4 119.8(10) . . ?
C35 C34 S4 120.0(9) . . ?
C34 C35 C36 121.7(12) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 118.9(12) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
O7 C37 C38 110.6(10) . . ?
O7 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N4 C38 C39 121.6(12) . . ?
N4 C38 C37 113.9(10) . . ?
C39 C38 C37 124.4(12) . . ?
C40 C39 C38 119.5(13) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 119.9(12) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 113.9(13) . . ?
C42 C41 H41 123.0 . . ?
C40 C41 H41 123.0 . . ?
N4 C42 C41 130.5(12) . . ?
N4 C42 H42 114.8 . . ?
C41 C42 H42 114.8 . . ?
C42 N4 C38 114.5(10) . . ?
C42 N4 Ti2 131.5(8) . . ?
C38 N4 Ti2 114.0(8) . . ?
C50 C44 C45 121.2(11) . . ?
C50 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 C44 117.0(11) . . ?
C46 C45 H45 121.5 . . ?
C44 C45 H45 121.5 . . ?
N3 C46 C45 121.9(11) . . ?
N3 C46 C47 113.2(9) . . ?
C45 C46 C47 124.9(10) . . ?
O8 C47 C46 109.7(10) . . ?
O8 C47 H47A 109.7 . . ?
C46 C47 H47A 109.7 . . ?
O8 C47 H47B 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C46 N3 C49 118.2(9) . . ?
C46 N3 Ti2 115.0(8) . . ?
C49 N3 Ti2 126.3(7) . . ?
N3 C49 C50 124.7(11) . . ?
N3 C49 H49 117.6 . . ?
C50 C49 H49 117.6 . . ?
C44 C50 C49 116.8(12) . . ?
C44 C50 H50 121.6 . . ?
C49 C50 H50 121.6 . . ?
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 O4 1.833(8) . ?
Ti1 O2 1.879(9) . ?
Ti1 O3 1.892(8) . ?
Ti1 O1 1.897(8) . ?
Ti1 N1 2.220(8) . ?
Ti1 N2 2.239(10) . ?
Ti2 O5 1.859(9) . ?
Ti2 O8 1.870(8) . ?
Ti2 O7 1.886(8) . ?
Ti2 O6 1.894(8) . ?
Ti2 N3 2.205(10) . ?
Ti2 N4 2.207(10) . ?
S1 C16 1.753(12) . ?
S1 H15 1.23(6) . ?
S2 C22 1.771(13) . ?
S2 H16 1.44(10) . ?
S3 C28 1.789(13) . ?
S3 H4 1.23(7) . ?
S4 C34 1.802(12) . ?
S4 H1 1.14(8) . ?
O1 C12 1.417(14) . ?
O2 C1 1.390(13) . ?
O3 C13 1.347(15) . ?
O4 C19 1.373(14) . ?
O5 C25 1.364(13) . ?
O6 C31 1.326(14) . ?
O7 C37 1.371(15) . ?
O8 C47 1.409(15) . ?
N1 C2 1.342(14) . ?
N1 C6 1.354(14) . ?
N2 C11 1.349(17) . ?
N2 C7 1.382(15) . ?
C1 C2 1.525(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.350(16) . ?
C3 C4 1.348(19) . ?
C3 H3 0.9400 . ?
C4 C5 1.374(19) . ?
C4 H4A 0.9400 . ?
C5 C6 1.370(16) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.36(2) . ?
C7 H7 0.9400 . ?
C8 C9 1.39(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.39(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.341(18) . ?
C10 H10 0.9400 . ?
C11 C12 1.491(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C18 1.371(16) . ?
C13 C14 1.386(15) . ?
C14 C15 1.356(17) . ?
C14 H14 0.9400 . ?
C15 C16 1.399(17) . ?
C15 H15A 0.9400 . ?
C16 C17 1.385(18) . ?
C17 C18 1.398(17) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.33(2) . ?
C19 C24 1.376(17) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.384(19) . ?
C21 H21 0.9400 . ?
C22 C23 1.38(2) . ?
C23 C24 1.397(19) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C30 1.390(15) . ?
C25 C26 1.400(15) . ?
C26 C27 1.357(17) . ?
C26 H26 0.9400 . ?
C27 C28 1.391(17) . ?
C27 H27 0.9400 . ?
C28 C29 1.355(18) . ?
C29 C30 1.412(17) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C31 C36 1.380(16) . ?
C31 C32 1.428(17) . ?
C32 C33 1.387(19) . ?
C32 H32 0.9400 . ?
C33 C34 1.355(18) . ?
C33 H33 0.9400 . ?
C34 C35 1.369(19) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C38 1.475(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 N4 1.334(16) . ?
C38 C39 1.387(17) . ?
C39 C40 1.38(2) . ?
C39 H39 0.9400 . ?
C40 C41 1.36(2) . ?
C40 H40 0.9400 . ?
C41 C42 1.36(2) . ?
C41 H41 0.9400 . ?
C42 N4 1.296(17) . ?
C42 H42 0.9400 . ?
C44 C50 1.36(2) . ?
C44 C45 1.409(18) . ?
C44 H44 0.9400 . ?
C45 C46 1.392(16) . ?
C45 H45 0.9400 . ?
C46 N3 1.330(14) . ?
C46 C47 1.504(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
N3 C49 1.339(15) . ?
C49 C50 1.361(15) . ?
C49 H49 0.9400 . ?
C50 H50 0.9400 . ?
