#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:26:53 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/96/7039618.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_7039618
loop_
_publ_author_name
'Hessevik, Julie'
'Lalrempuia, Ralte'
'Nsiri, Hajar'
'Törnroos, Karl W'
'Jensen, Vidar R.'
'Le Roux, Erwan'
_publ_section_title
;
 Sterically (un)encumbered mer-tridentate N-heterocyclic carbene complexes
 of titanium(iv) for the copolymerization of cyclohexene oxide with CO2.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14734
_journal_page_last               14744
_journal_paper_doi               10.1039/c6dt01706a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C33 H42 N2 O4 Ti), 2.5(C6 H14)'
_chemical_formula_sum            'C81 H119 N4 O8 Ti2'
_chemical_formula_weight         1372.59
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.6230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7643(16)
_cell_length_b                   27.625(3)
_cell_length_c                   17.7509(17)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.25
_cell_volume                     7588.2(13)
_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    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88763
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       'long prism'
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4837
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         13786
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0915P)²+8.6884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11119
_reflns_number_total             13786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01706a2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
'Adding full bibliography for 7039616--7039618.cif.'
_cod_database_code               7039618
_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   0.882
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.62585(17) 0.25714(10) 0.52299(17) 0.0230(6) Uani 1 1 d . .
N1 N 0.64547(15) 0.27789(8) 0.59622(14) 0.0241(5) Uani 1 1 d . .
O1 O 0.68868(13) 0.33944(7) 0.49063(12) 0.0276(4) Uani 1 1 d . .
Ti1 Ti 0.67169(3) 0.28206(2) 0.42816(3) 0.02145(14) Uani 1 1 d . .
C2 C 0.6091(2) 0.25181(11) 0.64825(18) 0.0296(6) Uani 1 1 d . .
H2A H 0.5657 0.2718 0.6592 0.036 Uiso 1 1 calc R U
H2B H 0.6550 0.2422 0.7008 0.036 Uiso 1 1 calc R U
N2 N 0.57823(15) 0.21724(8) 0.51945(14) 0.0238(5) Uani 1 1 d . .
O2 O 0.60929(13) 0.22705(7) 0.37578(12) 0.0270(4) Uani 1 1 d . .
Ti2 Ti 0.21672(3) 0.44260(2) 0.39683(3) 0.02213(14) Uani 1 1 d . .
C3 C 0.5673(2) 0.20777(11) 0.59711(18) 0.0291(6) Uani 1 1 d . .
H3A H 0.5972 0.1776 0.6231 0.035 Uiso 1 1 calc R U
H3B H 0.5055 0.2054 0.5883 0.035 Uiso 1 1 calc R U
N3 N 0.31847(16) 0.49439(9) 0.56892(15) 0.0304(6) Uani 1 1 d . .
O3 O 0.77833(13) 0.25905(7) 0.46890(13) 0.0301(5) Uani 1 1 d . .
C4 C 0.54268(18) 0.18482(10) 0.45353(18) 0.0253(6) Uani 1 1 d . .
N4 N 0.37091(15) 0.51768(8) 0.48005(15) 0.0281(5) Uani 1 1 d . .
O4 O 0.64647(12) 0.31708(6) 0.33226(11) 0.0213(4) Uani 1 1 d . .
C5 C 0.4914(2) 0.14625(10) 0.4584(2) 0.0325(7) Uani 1 1 d . .
H5 H 0.4817 0.1412 0.5071 0.039 Uiso 1 1 calc R U
O5 O 0.18619(14) 0.42835(7) 0.48509(12) 0.0296(5) Uani 1 1 d . .
C6 C 0.4545(2) 0.11539(11) 0.3932(2) 0.0381(8) Uani 1 1 d . .
H6 H 0.4189 0.0895 0.3970 0.046 Uiso 1 1 calc R U
O6 O 0.28927(12) 0.45910(7) 0.34157(12) 0.0269(4) Uani 1 1 d . .
C7 C 0.4691(2) 0.12181(11) 0.3224(2) 0.0357(7) Uani 1 1 d . .
H7 H 0.4432 0.1006 0.2774 0.043 Uiso 1 1 calc R U
O7 O 0.12811(13) 0.48207(7) 0.34346(13) 0.0296(5) Uani 1 1 d . .
C8 C 0.5214(2) 0.15933(11) 0.3173(2) 0.0319(7) Uani 1 1 d . .
H8 H 0.5318 0.1634 0.2687 0.038 Uiso 1 1 calc R U
O8 O 0.19689(12) 0.38093(7) 0.35451(11) 0.0225(4) Uani 1 1 d . .
C9 C 0.55917(18) 0.19121(10) 0.38211(18) 0.0256(6) Uani 1 1 d . .
C10 C 0.69338(18) 0.32083(10) 0.62419(17) 0.0249(6) Uani 1 1 d . .
C11 C 0.71497(18) 0.35008(10) 0.56999(17) 0.0245(6) Uani 1 1 d . .
C12 C 0.76332(19) 0.39192(10) 0.59979(18) 0.0277(6) Uani 1 1 d . .
H12 H 0.7794 0.4115 0.5639 0.033 Uiso 1 1 calc R U
C13 C 0.7884(2) 0.40556(11) 0.68069(19) 0.0333(7) Uani 1 1 d . .
H13 H 0.8215 0.4341 0.7000 0.040 Uiso 1 1 calc R U
C14 C 0.7650(2) 0.37741(12) 0.73320(19) 0.0374(7) Uani 1 1 d . .
H14 H 0.7810 0.3870 0.7885 0.045 Uiso 1 1 calc R U
C15 C 0.7182(2) 0.33528(11) 0.70531(18) 0.0332(7) Uani 1 1 d . .
H15 H 0.7028 0.3160 0.7419 0.040 Uiso 1 1 calc R U
C16 C 0.8320(2) 0.21722(11) 0.49556(19) 0.0327(7) Uani 1 1 d . .
H16 H 0.8937 0.2279 0.5176 0.039 Uiso 1 1 calc R U
C17 C 0.8175(2) 0.18455(13) 0.4239(2) 0.0403(8) Uani 1 1 d . .
H17A H 0.8565 0.1567 0.4413 0.060 Uiso 1 1 calc R U
H17B H 0.8292 0.2024 0.3815 0.060 Uiso 1 1 calc R U
H17C H 0.7575 0.1733 0.4020 0.060 Uiso 1 1 calc R U
C18 C 0.8138(2) 0.19293(13) 0.5638(2) 0.0405(8) Uani 1 1 d . .
H18A H 0.8535 0.1656 0.5850 0.061 Uiso 1 1 calc R U
H18B H 0.7541 0.1812 0.5428 0.061 Uiso 1 1 calc R U
H18C H 0.8222 0.2163 0.6077 0.061 Uiso 1 1 calc R U
C19 C 0.62113(17) 0.35381(9) 0.27820(16) 0.0199(5) Uani 1 1 d . .
C20 C 0.53199(17) 0.36580(9) 0.24056(16) 0.0216(6) Uani 1 1 d . .
C21 C 0.50861(19) 0.40333(10) 0.18355(17) 0.0269(6) Uani 1 1 d . .
H21 H 0.4495 0.4124 0.1591 0.032 Uiso 1 1 calc R U
C22 C 0.5681(2) 0.42803(10) 0.16109(17) 0.0276(6) Uani 1 1 d . .
C23 C 0.65421(19) 0.41524(10) 0.19826(17) 0.0249(6) Uani 1 1 d . .
H23 H 0.6952 0.4318 0.1827 0.030 Uiso 1 1 calc R U
C24 C 0.68385(17) 0.37905(9) 0.25761(16) 0.0215(6) Uani 1 1 d . .
C25 C 0.5399(2) 0.46820(12) 0.0986(2) 0.0402(8) Uani 1 1 d . .
H25A H 0.5838 0.4729 0.0753 0.060 Uiso 1 1 calc R U
H25B H 0.5329 0.4982 0.1248 0.060 Uiso 1 1 calc R U
H25C H 0.4848 0.4595 0.0550 0.060 Uiso 1 1 calc R U
C26 C 0.46121(18) 0.33883(10) 0.25931(17) 0.0237(6) Uani 1 1 d . .
C27 C 0.45873(19) 0.28508(10) 0.23488(18) 0.0270(6) Uani 1 1 d . .
H27A H 0.4211 0.2671 0.2557 0.040 Uiso 1 1 calc R U
H27B H 0.5173 0.2716 0.2581 0.040 Uiso 1 1 calc R U
H27C H 0.4362 0.2824 0.1753 0.040 Uiso 1 1 calc R U
C28 C 0.4754(2) 0.34338(12) 0.34937(19) 0.0323(7) Uani 1 1 d . .
H28A H 0.4369 0.3210 0.3618 0.048 Uiso 1 1 calc R U
H28B H 0.4630 0.3766 0.3608 0.048 Uiso 1 1 calc R U
H28C H 0.5356 0.3355 0.3833 0.048 Uiso 1 1 calc R U
C29 C 0.37071(19) 0.35877(12) 0.2118(2) 0.0376(8) Uani 1 1 d . .
H29A H 0.3284 0.3401 0.2253 0.056 Uiso 1 1 calc R U
H29B H 0.3574 0.3563 0.1531 0.056 Uiso 1 1 calc R U
H29C H 0.3683 0.3928 0.2264 0.056 Uiso 1 1 calc R U
C30 C 0.78144(18) 0.36859(11) 0.29895(18) 0.0276(6) Uani 1 1 d . .
C31 C 0.8346(2) 0.39943(13) 0.2625(2) 0.0381(8) Uani 1 1 d . .
H31A H 0.8961 0.3919 0.2906 0.057 Uiso 1 1 calc R U
H31B H 0.8250 0.4338 0.2694 0.057 Uiso 1 1 calc R U
H31C H 0.8163 0.3921 0.2042 0.057 Uiso 1 1 calc R U
C32 C 0.8019(2) 0.31548(11) 0.2878(2) 0.0346(7) Uani 1 1 d . .
H32A H 0.8647 0.3108 0.3099 0.052 Uiso 1 1 calc R U
H32B H 0.7780 0.3074 0.2295 0.052 Uiso 1 1 calc R U
H32C H 0.7761 0.2944 0.3167 0.052 Uiso 1 1 calc R U
C33 C 0.8140(2) 0.38189(12) 0.38995(19) 0.0339(7) Uani 1 1 d . .
H33A H 0.8759 0.3747 0.4161 0.051 Uiso 1 1 calc R U
H33B H 0.7824 0.3630 0.4162 0.051 Uiso 1 1 calc R U
H33C H 0.8045 0.4165 0.3955 0.051 Uiso 1 1 calc R U
C34 C 0.31221(19) 0.48859(10) 0.49168(17) 0.0260(6) Uani 1 1 d . .
C35 C 0.3851(2) 0.53006(12) 0.6152(2) 0.0389(8) Uani 1 1 d . .
H35A H 0.4321 0.5146 0.6614 0.047 Uiso 1 1 calc R U
H35B H 0.3598 0.5567 0.6361 0.047 Uiso 1 1 calc R U
C36 C 0.4176(2) 0.54823(11) 0.5519(2) 0.0345(7) Uani 1 1 d . .
H36A H 0.4035 0.5829 0.5397 0.041 Uiso 1 1 calc R U
H36B H 0.4809 0.5438 0.5704 0.041 Uiso 1 1 calc R U
C37 C 0.38578(18) 0.52350(10) 0.40759(19) 0.0292(6) Uani 1 1 d . .
C38 C 0.4426(2) 0.55904(11) 0.4029(2) 0.0366(7) Uani 1 1 d . .
H38 H 0.4718 0.5790 0.4490 0.044 Uiso 1 1 calc R U
C39 C 0.4570(2) 0.56563(12) 0.3321(2) 0.0427(8) Uani 1 1 d . .
H39 H 0.4961 0.5899 0.3297 0.051 Uiso 1 1 calc R U
C40 C 0.4147(2) 0.53687(12) 0.2645(2) 0.0405(8) Uani 1 1 d . .
H40 H 0.4238 0.5418 0.2154 0.049 Uiso 1 1 calc R U
C41 C 0.35921(19) 0.50097(11) 0.26872(19) 0.0313(7) Uani 1 1 d . .
H41 H 0.3311 0.4810 0.2225 0.038 Uiso 1 1 calc R U
C42 C 0.34374(18) 0.49357(10) 0.33957(19) 0.0264(6) Uani 1 1 d . .
C43 C 0.2720(2) 0.46922(11) 0.60791(18) 0.0322(7) Uani 1 1 d . .
C44 C 0.2066(2) 0.43661(10) 0.56465(18) 0.0306(7) Uani 1 1 d . .
C45 C 0.1615(2) 0.41249(11) 0.6050(2) 0.0364(7) Uani 1 1 d . .
H45 H 0.1170 0.3904 0.5757 0.044 Uiso 1 1 calc R U
C46 C 0.1806(3) 0.42031(12) 0.6872(2) 0.0415(8) Uani 1 1 d . .
H46 H 0.1492 0.4038 0.7140 0.050 Uiso 1 1 calc R U
C47 C 0.2453(3) 0.45216(13) 0.7296(2) 0.0470(9) Uani 1 1 d . .
H47 H 0.2587 0.4575 0.7861 0.056 Uiso 1 1 calc R U
C48 C 0.2910(3) 0.47644(12) 0.6914(2) 0.0430(8) Uani 1 1 d . .
H48 H 0.3357 0.4982 0.7217 0.052 Uiso 1 1 calc R U
C49 C 0.0437(2) 0.48848(11) 0.3449(2) 0.0348(7) Uani 1 1 d . .
H49 H 0.0220 0.4564 0.3551 0.042 Uiso 1 1 calc R U
C50 C -0.0157(2) 0.50678(14) 0.2618(2) 0.0467(9) Uani 1 1 d . .
H50A H -0.0741 0.5110 0.2610 0.070 Uiso 1 1 calc R U
H50B H -0.0172 0.4833 0.2199 0.070 Uiso 1 1 calc R U
H50C H 0.0057 0.5379 0.2508 0.070 Uiso 1 1 calc R U
C51 C 0.0494(2) 0.52263(14) 0.4132(2) 0.0495(9) Uani 1 1 d . .
H51A H -0.0076 0.5257 0.4160 0.074 Uiso 1 1 calc R U
H51B H 0.0689 0.5545 0.4030 0.074 Uiso 1 1 calc R U
H51C H 0.0906 0.5098 0.4651 0.074 Uiso 1 1 calc R U
C52 C 0.21267(17) 0.33790(9) 0.32608(17) 0.0225(6) Uani 1 1 d . .
C53 C 0.27263(18) 0.30544(10) 0.38001(17) 0.0245(6) Uani 1 1 d . .
C54 C 0.28789(19) 0.26176(10) 0.34865(19) 0.0281(6) Uani 1 1 d . .
H54 H 0.3293 0.2400 0.3841 0.034 Uiso 1 1 calc R U
C55 C 0.2448(2) 0.24892(11) 0.2677(2) 0.0304(7) Uani 1 1 d . .
C56 C 0.18529(19) 0.28101(11) 0.21690(18) 0.0288(6) Uani 1 1 d . .
H56 H 0.1552 0.2723 0.1613 0.035 Uiso 1 1 calc R U
C57 C 0.16714(18) 0.32574(10) 0.24330(17) 0.0246(6) Uani 1 1 d . .
C58 C 0.2632(2) 0.20099(12) 0.2364(2) 0.0419(8) Uani 1 1 d . .
H58A H 0.2157 0.1930 0.1848 0.063 Uiso 1 1 calc R U
H58B H 0.2685 0.1756 0.2766 0.063 Uiso 1 1 calc R U
H58C H 0.3172 0.2033 0.2275 0.063 Uiso 1 1 calc R U
C59 C 0.3162(2) 0.31620(11) 0.47193(18) 0.0292(6) Uani 1 1 d . .
C60 C 0.2463(2) 0.31743(12) 0.50813(19) 0.0346(7) Uani 1 1 d . .
H60A H 0.2726 0.3268 0.5658 0.052 Uiso 1 1 calc R U
H60B H 0.2201 0.2853 0.5035 0.052 Uiso 1 1 calc R U
H60C H 0.2017 0.3410 0.4782 0.052 Uiso 1 1 calc R U
C61 C 0.3686(2) 0.36372(11) 0.48976(18) 0.0311(7) Uani 1 1 d . .
H61A H 0.3637 0.3799 0.5369 0.047 Uiso 1 1 calc R U
H61B H 0.3460 0.3850 0.4421 0.047 Uiso 1 1 calc R U
H61C H 0.4295 0.3564 0.5016 0.047 Uiso 1 1 calc R U
C62 C 0.3808(2) 0.27658(12) 0.5181(2) 0.0406(8) Uani 1 1 d . .
H62A H 0.4088 0.2855 0.5758 0.061 Uiso 1 1 calc R U
H62B H 0.4248 0.2731 0.4947 0.061 Uiso 1 1 calc R U
H62C H 0.3502 0.2458 0.5134 0.061 Uiso 1 1 calc R U
C63 C 0.09979(19) 0.35994(11) 0.18311(18) 0.0292(6) Uani 1 1 d . .
C64 C 0.02810(19) 0.37163(12) 0.21367(19) 0.0322(7) Uani 1 1 d . .
H64A H -0.0144 0.3931 0.1746 0.048 Uiso 1 1 calc R U
H64B H 0.0532 0.3877 0.2669 0.048 Uiso 1 1 calc R U
H64C H -0.0003 0.3416 0.2190 0.048 Uiso 1 1 calc R U
C65 C 0.0552(2) 0.33671(14) 0.0983(2) 0.0409(8) Uani 1 1 d . .
H65A H 0.0120 0.3591 0.0623 0.061 Uiso 1 1 calc R U
H65B H 0.0268 0.3066 0.1035 0.061 Uiso 1 1 calc R U
H65C H 0.0985 0.3296 0.0753 0.061 Uiso 1 1 calc R U
C66 C 0.1429(2) 0.40650(12) 0.17028(19) 0.0341(7) Uani 1 1 d . .
H66A H 0.0990 0.4277 0.1321 0.051 Uiso 1 1 calc R U
H66B H 0.1863 0.3984 0.1479 0.051 Uiso 1 1 calc R U
H66C H 0.1708 0.4232 0.2227 0.051 Uiso 1 1 calc R U
C1S C 0.0225(12) 0.5807(6) 0.0995(11) 0.299(9) Uani 1 1 d . U
H1SA H 0.0525 0.5970 0.1518 0.448 Uiso 1 1 calc R U
H1SB H -0.0331 0.5682 0.0973 0.448 Uiso 1 1 calc R U
H1SC H 0.0125 0.6037 0.0548 0.448 Uiso 1 1 calc R U
C2S C 0.0767(9) 0.5396(4) 0.0913(8) 0.204(5) Uani 1 1 d . U
H2SA H 0.0816 0.5154 0.1340 0.244 Uiso 1 1 calc R U
H2SB H 0.1356 0.5521 0.1027 0.244 Uiso 1 1 calc R U
C3S C 0.0442(7) 0.5125(5) 0.0059(8) 0.192(5) Uani 1 1 d . U
H3SA H 0.0361 0.5359 -0.0387 0.230 Uiso 1 1 calc R U
H3SB H 0.0870 0.4879 0.0055 0.230 Uiso 1 1 calc R U
C7S C 0.2396(4) 0.3461(2) -0.0442(3) 0.0832(15) Uani 1 1 d . .
H7SA H 0.2053 0.3237 -0.0873 0.100 Uiso 1 1 calc R U
H7SB H 0.2272 0.3407 0.0047 0.100 Uiso 1 1 calc R U
H7SC H 0.3012 0.3406 -0.0314 0.100 Uiso 1 1 calc R U
C8S C 0.2175(4) 0.3954(2) -0.0720(3) 0.0914(19) Uani 1 1 d . .
H8A H 0.1543 0.3996 -0.0894 0.110 Uiso 1 1 calc R U
H8B H 0.2318 0.4006 -0.1206 0.110 Uiso 1 1 calc R U
C9S C 0.2615(3) 0.4335(2) -0.0107(3) 0.0741(14) Uani 1 1 d . .
H9SA H 0.2447 0.4287 0.0365 0.089 Uiso 1 1 calc R U
H9SB H 0.3245 0.4276 0.0088 0.089 Uiso 1 1 calc R U
C10S C 0.2462(4) 0.4845(2) -0.0351(3) 0.0910(17) Uani 1 1 d . .
H10A H 0.1832 0.4905 -0.0561 0.109 Uiso 1 1 calc R U
H10B H 0.2652 0.4900 -0.0807 0.109 Uiso 1 1 calc R U
C11S C 0.2897(4) 0.5210(2) 0.0298(3) 0.0833(15) Uani 1 1 d . .
H11A H 0.2678 0.5164 0.0737 0.100 Uiso 1 1 calc R U
H11B H 0.3522 0.5132 0.0533 0.100 Uiso 1 1 calc R U
C12S C 0.2817(5) 0.5706(2) 0.0092(4) 0.100(2) Uani 1 1 d . .
H12A H 0.3155 0.5898 0.0573 0.120 Uiso 1 1 calc R U
H12B H 0.2208 0.5801 -0.0099 0.120 Uiso 1 1 calc R U
H12C H 0.3032 0.5763 -0.0342 0.120 Uiso 1 1 calc R U
C13S C -0.0246(3) 0.17569(16) 0.1099(3) 0.0665(12) Uani 1 1 d . .
H13A H -0.0707 0.1865 0.0593 0.100 Uiso 1 1 calc R U
H13B H -0.0262 0.1403 0.1136 0.100 Uiso 1 1 calc R U
H13C H 0.0316 0.1857 0.1100 0.100 Uiso 1 1 calc R U
C14S C -0.0376(3) 0.19834(15) 0.1831(3) 0.0546(10) Uani 1 1 d . .
H14A H -0.0299 0.2338 0.1820 0.065 Uiso 1 1 calc R U
H14B H -0.0975 0.1921 0.1782 0.065 Uiso 1 1 calc R U
C15S C 0.0245(3) 0.17869(16) 0.2638(3) 0.0590(11) Uani 1 1 d . .
H15A H 0.0179 0.1431 0.2637 0.071 Uiso 1 1 calc R U
H15B H 0.0843 0.1857 0.2688 0.071 Uiso 1 1 calc R U
C16S C 0.0124(3) 0.19897(16) 0.3373(3) 0.0606(11) Uani 1 1 d . .
H16A H -0.0488 0.1945 0.3299 0.073 Uiso 1 1 calc R U
H16B H 0.0483 0.1799 0.3858 0.073 Uiso 1 1 calc R U
C17S C 0.0350(3) 0.25146(15) 0.3544(3) 0.0544(10) Uani 1 1 d . .
H17D H -0.0035 0.2709 0.3077 0.065 Uiso 1 1 calc R U
H17E H 0.0951 0.2566 0.3587 0.065 Uiso 1 1 calc R U
C18S C 0.0271(3) 0.26987(18) 0.4329(3) 0.0604(11) Uani 1 1 d . .
H18D H 0.0423 0.3043 0.4403 0.091 Uiso 1 1 calc R U
H18E H 0.0663 0.2515 0.4797 0.091 Uiso 1 1 calc R U
H18F H -0.0325 0.2655 0.4288 0.091 Uiso 1 1 calc R U
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'
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'
H H 0.0000 0.0000 '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
N1 C1 N2 108.3(2) .
N1 C1 Ti1 125.26(19) .
N2 C1 Ti1 126.3(2) .
C1 N1 C10 126.5(2) .
C1 N1 C2 113.1(2) .
C10 N1 C2 120.4(2) .
C11 O1 Ti1 135.71(18) .
O3 Ti1 O4 113.53(9) .
O3 Ti1 O2 101.23(9) .
O4 Ti1 O2 94.62(8) .
O3 Ti1 O1 99.26(10) .
O4 Ti1 O1 91.76(8) .
O2 Ti1 O1 153.96(9) .
O3 Ti1 C1 99.75(10) .
O4 Ti1 C1 146.64(9) .
O2 Ti1 C1 80.46(9) .
O1 Ti1 C1 80.38(9) .
N1 C2 C3 102.9(2) .
N1 C2 H2A 111.2 .
C3 C2 H2A 111.2 .
N1 C2 H2B 111.2 .
C3 C2 H2B 111.2 .
H2A C2 H2B 109.1 .
C1 N2 C4 127.7(2) .
C1 N2 C3 112.6(2) .
C4 N2 C3 119.7(2) .
C9 O2 Ti1 144.14(19) .
O7 Ti2 O8 111.39(9) .
O7 Ti2 O5 97.63(9) .
O8 Ti2 O5 94.73(9) .
O7 Ti2 O6 98.46(9) .
O8 Ti2 O6 93.60(8) .
O5 Ti2 O6 157.75(9) .
O7 Ti2 C34 105.17(10) .
O8 Ti2 C34 143.43(9) .
O5 Ti2 C34 80.50(10) .
O6 Ti2 C34 80.52(10) .
N2 C3 C2 102.8(2) .
N2 C3 H3A 111.2 .
C2 C3 H3A 111.2 .
N2 C3 H3B 111.2 .
C2 C3 H3B 111.2 .
H3A C3 H3B 109.1 .
C34 N3 C43 127.0(3) .
C34 N3 C35 113.0(3) .
C43 N3 C35 119.9(3) .
C16 O3 Ti1 146.57(19) .
C5 C4 C9 119.4(3) .
C5 C4 N2 120.6(3) .
C9 C4 N2 120.0(2) .
C34 N4 C37 127.1(2) .
C34 N4 C36 112.6(3) .
C37 N4 C36 120.1(2) .
C19 O4 Ti1 160.30(17) .
C6 C5 C4 120.7(3) .
C6 C5 H5 119.7 .
C4 C5 H5 119.7 .
C44 O5 Ti2 143.9(2) .
C5 C6 C7 120.4(3) .
C5 C6 H6 119.8 .
C7 C6 H6 119.8 .
C42 O6 Ti2 140.63(19) .
C6 C7 C8 119.6(3) .
C6 C7 H7 120.2 .
C8 C7 H7 120.2 .
C49 O7 Ti2 133.47(19) .
C7 C8 C9 121.2(3) .
C7 C8 H8 119.4 .
C9 C8 H8 119.4 .
C52 O8 Ti2 158.87(17) .
O2 C9 C8 120.1(3) .
O2 C9 C4 121.2(3) .
C8 C9 C4 118.7(3) .
C15 C10 C11 119.3(3) .
C15 C10 N1 120.5(3) .
C11 C10 N1 120.2(2) .
O1 C11 C12 119.3(3) .
O1 C11 C10 121.8(3) .
C12 C11 C10 118.8(3) .
C13 C12 C11 121.3(3) .
C13 C12 H12 119.3 .
C11 C12 H12 119.3 .
C14 C13 C12 119.7(3) .
C14 C13 H13 120.2 .
C12 C13 H13 120.2 .
C13 C14 C15 120.1(3) .
C13 C14 H14 120.0 .
C15 C14 H14 120.0 .
C14 C15 C10 120.9(3) .
C14 C15 H15 119.6 .
C10 C15 H15 119.6 .
O3 C16 C17 109.2(3) .
O3 C16 C18 109.2(3) .
C17 C16 C18 113.3(3) .
O3 C16 H16 108.3 .
C17 C16 H16 108.3 .
C18 C16 H16 108.3 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
O4 C19 C24 119.4(2) .
O4 C19 C20 119.8(2) .
C24 C19 C20 120.8(2) .
C21 C20 C19 117.7(2) .
C21 C20 C26 119.4(2) .
C19 C20 C26 122.9(2) .
C22 C21 C20 122.8(3) .
C22 C21 H21 118.6 .
C20 C21 H21 118.6 .
C23 C22 C21 118.1(3) .
C23 C22 C25 120.9(3) .
C21 C22 C25 121.0(3) .
C22 C23 C24 123.1(3) .
C22 C23 H23 118.5 .
C24 C23 H23 118.5 .
C23 C24 C19 117.5(2) .
C23 C24 C30 119.8(2) .
C19 C24 C30 122.7(2) .
C22 C25 H25A 109.5 .
C22 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C22 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C29 C26 C28 105.7(2) .
C29 C26 C20 112.9(2) .
C28 C26 C20 111.3(2) .
C29 C26 C27 106.2(2) .
C28 C26 C27 110.5(2) .
C20 C26 C27 110.1(2) .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C26 C29 H29A 109.5 .
C26 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C26 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C32 C30 C33 110.9(3) .
C32 C30 C24 111.5(2) .
C33 C30 C24 109.8(2) .
C32 C30 C31 106.2(2) .
C33 C30 C31 106.2(2) .
C24 C30 C31 112.0(2) .
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 .
N3 C34 N4 108.1(2) .
N3 C34 Ti2 126.3(2) .
N4 C34 Ti2 125.5(2) .
N3 C35 C36 102.7(2) .
N3 C35 H35A 111.2 .
C36 C35 H35A 111.2 .
N3 C35 H35B 111.2 .
C36 C35 H35B 111.2 .
H35A C35 H35B 109.1 .
N4 C36 C35 103.2(2) .
N4 C36 H36A 111.1 .
C35 C36 H36A 111.1 .
N4 C36 H36B 111.1 .
C35 C36 H36B 111.1 .
H36A C36 H36B 109.1 .
C38 C37 C42 119.4(3) .
C38 C37 N4 120.0(3) .
C42 C37 N4 120.6(3) .
C39 C38 C37 120.7(3) .
C39 C38 H38 119.7 .
C37 C38 H38 119.7 .
C38 C39 C40 120.2(3) .
C38 C39 H39 119.9 .
C40 C39 H39 119.9 .
C41 C40 C39 119.7(3) .
C41 C40 H40 120.1 .
C39 C40 H40 120.1 .
C40 C41 C42 121.2(3) .
C40 C41 H41 119.4 .
C42 C41 H41 119.4 .
O6 C42 C41 119.8(3) .
O6 C42 C37 121.3(3) .
C41 C42 C37 118.8(3) .
C44 C43 C48 118.8(3) .
C44 C43 N3 120.9(3) .
C48 C43 N3 120.3(3) .
O5 C44 C45 119.5(3) .
O5 C44 C43 121.1(3) .
C45 C44 C43 119.4(3) .
C46 C45 C44 121.0(3) .
C46 C45 H45 119.5 .
C44 C45 H45 119.5 .
C47 C46 C45 119.4(3) .
C47 C46 H46 120.3 .
C45 C46 H46 120.3 .
C46 C47 C48 120.9(3) .
C46 C47 H47 119.6 .
C48 C47 H47 119.6 .
C47 C48 C43 120.4(3) .
C47 C48 H48 119.8 .
C43 C48 H48 119.8 .
O7 C49 C51 109.4(3) .
O7 C49 C50 107.9(3) .
C51 C49 C50 112.8(3) .
O7 C49 H49 108.9 .
C51 C49 H49 108.9 .
C50 C49 H49 108.9 .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C49 C51 H51A 109.5 .
C49 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C49 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
O8 C52 C53 119.6(2) .
O8 C52 C57 119.4(2) .
C53 C52 C57 120.9(2) .
C54 C53 C52 118.2(3) .
C54 C53 C59 120.4(3) .
C52 C53 C59 121.4(2) .
C55 C54 C53 122.3(3) .
C55 C54 H54 118.9 .
C53 C54 H54 118.9 .
C56 C55 C54 118.1(3) .
C56 C55 C58 121.4(3) .
C54 C55 C58 120.5(3) .
C55 C56 C57 123.1(3) .
C55 C56 H56 118.5 .
C57 C56 H56 118.5 .
C56 C57 C52 117.4(3) .
C56 C57 C63 120.4(3) .
C52 C57 C63 122.3(2) .
C55 C58 H58A 109.5 .
C55 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C55 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C62 C59 C60 106.7(3) .
C62 C59 C53 112.2(2) .
C60 C59 C53 108.7(2) .
C62 C59 C61 105.5(3) .
C60 C59 C61 111.2(2) .
C53 C59 C61 112.5(2) .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C59 C61 H61A 109.5 .
C59 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C59 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C59 C62 H62A 109.5 .
C59 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C59 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C64 C63 C66 110.7(3) .
C64 C63 C65 106.4(2) .
C66 C63 C65 106.5(3) .
C64 C63 C57 110.4(2) .
C66 C63 C57 110.8(2) .
C65 C63 C57 111.9(3) .
C63 C64 H64A 109.5 .
C63 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
C63 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C63 C65 H65A 109.5 .
C63 C65 H65B 109.5 .
H65A C65 H65B 109.5 .
C63 C65 H65C 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C63 C66 H66A 109.5 .
C63 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C63 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C2S C1S H1SA 109.5 .
C2S C1S H1SB 109.5 .
H1SA C1S H1SB 109.5 .
C2S C1S H1SC 109.5 .
H1SA C1S H1SC 109.5 .
H1SB C1S H1SC 109.5 .
C1S C2S C3S 116.9(13) .
C1S C2S H2SA 108.1 .
C3S C2S H2SA 108.1 .
C1S C2S H2SB 108.1 .
C3S C2S H2SB 108.1 .
H2SA C2S H2SB 107.3 .
C3S C3S C2S 107.2(12) 3_565
C3S C3S H3SA 110.3 3_565
C2S C3S H3SA 110.3 .
C3S C3S H3SB 110.3 3_565
C2S C3S H3SB 110.3 .
H3SA C3S H3SB 108.5 .
C8S C7S H7SA 109.5 .
C8S C7S H7SB 109.5 .
H7SA C7S H7SB 109.5 .
C8S C7S H7SC 109.5 .
H7SA C7S H7SC 109.5 .
H7SB C7S H7SC 109.5 .
C7S C8S C9S 115.2(5) .
C7S C8S H8A 108.5 .
C9S C8S H8A 108.5 .
C7S C8S H8B 108.5 .
C9S C8S H8B 108.5 .
H8A C8S H8B 107.5 .
C10S C9S C8S 118.8(5) .
C10S C9S H9SA 107.6 .
C8S C9S H9SA 107.6 .
C10S C9S H9SB 107.6 .
C8S C9S H9SB 107.6 .
H9SA C9S H9SB 107.1 .
C9S C10S C11S 116.3(5) .
C9S C10S H10A 108.2 .
C11S C10S H10A 108.2 .
C9S C10S H10B 108.2 .
C11S C10S H10B 108.2 .
H10A C10S H10B 107.4 .
C12S C11S C10S 119.1(5) .
C12S C11S H11A 107.5 .
C10S C11S H11A 107.5 .
C12S C11S H11B 107.5 .
C10S C11S H11B 107.5 .
H11A C11S H11B 107.0 .
C11S C12S H12A 109.5 .
C11S C12S H12B 109.5 .
H12A C12S H12B 109.5 .
C11S C12S H12C 109.5 .
H12A C12S H12C 109.5 .
H12B C12S H12C 109.5 .
C14S C13S H13A 109.5 .
C14S C13S H13B 109.5 .
H13A C13S H13B 109.5 .
C14S C13S H13C 109.5 .
H13A C13S H13C 109.5 .
H13B C13S H13C 109.5 .
C15S C14S C13S 112.7(4) .
C15S C14S H14A 109.0 .
C13S C14S H14A 109.0 .
C15S C14S H14B 109.0 .
C13S C14S H14B 109.0 .
H14A C14S H14B 107.8 .
C16S C15S C14S 114.5(4) .
C16S C15S H15A 108.6 .
C14S C15S H15A 108.6 .
C16S C15S H15B 108.6 .
C14S C15S H15B 108.6 .
H15A C15S H15B 107.6 .
C17S C16S C15S 115.3(4) .
C17S C16S H16A 108.4 .
C15S C16S H16A 108.4 .
C17S C16S H16B 108.4 .
C15S C16S H16B 108.4 .
H16A C16S H16B 107.5 .
C16S C17S C18S 113.6(4) .
C16S C17S H17D 108.8 .
C18S C17S H17D 108.8 .
C16S C17S H17E 108.8 .
C18S C17S H17E 108.8 .
H17D C17S H17E 107.7 .
C17S C18S H18D 109.5 .
C17S C18S H18E 109.5 .
H18D C18S H18E 109.5 .
C17S C18S H18F 109.5 .
H18D C18S H18F 109.5 .
H18E C18S H18F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(4) .
C1 N2 1.348(4) .
C1 Ti1 2.212(3) .
N1 C10 1.411(4) .
N1 C2 1.476(4) .
O1 C11 1.337(3) .
O1 Ti1 1.892(2) .
Ti1 O3 1.769(2) .
Ti1 O4 1.8598(18) .
Ti1 O2 1.876(2) .
C2 C3 1.518(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
N2 C4 1.411(4) .
N2 C3 1.482(4) .
O2 C9 1.331(3) .
Ti2 O7 1.792(2) .
Ti2 O8 1.8397(19) .
Ti2 O5 1.868(2) .
Ti2 O6 1.889(2) .
Ti2 C34 2.222(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N3 C34 1.344(4) .
N3 C43 1.409(4) .
N3 C35 1.479(4) .
O3 C16 1.429(4) .
C4 C5 1.393(4) .
C4 C9 1.409(4) .
N4 C34 1.347(4) .
N4 C37 1.410(4) .
N4 C36 1.478(4) .
O4 C19 1.348(3) .
C5 C6 1.377(5) .
C5 H5 0.9500 .
O5 C44 1.339(4) .
C6 C7 1.381(5) .
C6 H6 0.9500 .
O6 C42 1.329(3) .
C7 C8 1.384(4) .
C7 H7 0.9500 .
O7 C49 1.436(4) .
C8 C9 1.393(4) .
C8 H8 0.9500 .
O8 C52 1.357(3) .
C10 C15 1.395(4) .
C10 C11 1.406(4) .
C11 C12 1.394(4) .
C12 C13 1.384(4) .
C12 H12 0.9500 .
C13 C14 1.382(5) .
C13 H13 0.9500 .
C14 C15 1.384(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.502(5) .
C16 C18 1.514(4) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.422(4) .
C19 C20 1.422(4) .
C20 C21 1.395(4) .
C20 C26 1.542(4) .
C21 C22 1.388(4) .
C21 H21 0.9500 .
C22 C23 1.382(4) .
C22 C25 1.511(4) .
C23 C24 1.397(4) .
C23 H23 0.9500 .
C24 C30 1.541(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C29 1.527(4) .
C26 C28 1.528(4) .
C26 C27 1.543(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
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 C32 1.537(4) .
C30 C33 1.538(4) .
C30 C31 1.544(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C35 C36 1.510(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.393(4) .
C37 C42 1.408(4) .
C38 C39 1.381(5) .
C38 H38 0.9500 .
C39 C40 1.386(5) .
C39 H39 0.9500 .
C40 C41 1.381(4) .
C40 H40 0.9500 .
C41 C42 1.393(4) .
C41 H41 0.9500 .
C43 C44 1.399(5) .
C43 C48 1.406(4) .
C44 C45 1.394(5) .
C45 C46 1.385(5) .
C45 H45 0.9500 .
C46 C47 1.375(6) .
C46 H46 0.9500 .
C47 C48 1.377(5) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C51 1.511(5) .
C49 C50 1.514(5) .
C49 H49 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.411(4) .
C52 C57 1.411(4) .
C53 C54 1.393(4) .
C53 C59 1.539(4) .
C54 C55 1.384(4) .
C54 H54 0.9500 .
C55 C56 1.379(4) .
C55 C58 1.513(4) .
C56 C57 1.396(4) .
C56 H56 0.9500 .
C57 C63 1.543(4) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C62 1.537(4) .
C59 C60 1.539(4) .
C59 C61 1.543(4) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.531(4) .
C63 C66 1.535(4) .
C63 C65 1.539(4) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C1S C2S 1.497(15) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S C3S 1.586(15) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C3S 1.57(2) 3_565
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C7S C8S 1.448(8) .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
C8S C9S 1.488(7) .
C8S H8A 0.9900 .
C8S H8B 0.9900 .
C9S C10S 1.468(7) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C10S C11S 1.493(7) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.411(7) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
C13S C14S 1.531(6) .
C13S H13A 0.9800 .
C13S H13B 0.9800 .
C13S H13C 0.9800 .
C14S C15S 1.512(6) .
C14S H14A 0.9900 .
C14S H14B 0.9900 .
C15S C16S 1.504(6) .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
C16S C17S 1.500(6) .
C16S H16A 0.9900 .
C16S H16B 0.9900 .
C17S C18S 1.536(6) .
C17S H17D 0.9900 .
C17S H17E 0.9900 .
C18S H18D 0.9800 .
C18S H18E 0.9800 .
C18S H18F 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
N2 C1 N1 C10 -179.0(2) .
Ti1 C1 N1 C10 4.7(4) .
N2 C1 N1 C2 -0.7(3) .
Ti1 C1 N1 C2 -177.09(19) .
C11 O1 Ti1 O3 -60.6(3) .
C11 O1 Ti1 O4 -174.7(3) .
C11 O1 Ti1 O2 81.0(3) .
C11 O1 Ti1 C1 37.9(3) .
C1 N1 C2 C3 4.1(3) .
C10 N1 C2 C3 -177.6(2) .
N1 C1 N2 C4 179.1(2) .
Ti1 C1 N2 C4 -4.6(4) .
N1 C1 N2 C3 -3.2(3) .
Ti1 C1 N2 C3 173.11(19) .
O3 Ti1 O2 C9 101.2(3) .
O4 Ti1 O2 C9 -143.7(3) .
O1 Ti1 O2 C9 -40.0(4) .
C1 Ti1 O2 C9 3.1(3) .
C1 N2 C3 C2 5.5(3) .
C4 N2 C3 C2 -176.6(2) .
N1 C2 C3 N2 -5.3(3) .
O4 Ti1 O3 C16 -124.1(3) .
O2 Ti1 O3 C16 -24.0(4) .
O1 Ti1 O3 C16 139.9(3) .
C1 Ti1 O3 C16 58.1(4) .
C1 N2 C4 C5 -177.0(3) .
C3 N2 C4 C5 5.4(4) .
C1 N2 C4 C9 3.1(4) .
C3 N2 C4 C9 -174.4(2) .
O3 Ti1 O4 C19 -125.1(5) .
O2 Ti1 O4 C19 130.5(5) .
O1 Ti1 O4 C19 -24.2(5) .
C1 Ti1 O4 C19 50.8(6) .
C9 C4 C5 C6 -2.1(4) .
N2 C4 C5 C6 178.1(3) .
O7 Ti2 O5 C44 -106.9(3) .
O8 Ti2 O5 C44 140.8(3) .
O6 Ti2 O5 C44 29.1(5) .
C34 Ti2 O5 C44 -2.7(3) .
C4 C5 C6 C7 1.0(5) .
O7 Ti2 O6 C42 78.5(3) .
O8 Ti2 O6 C42 -169.3(3) .
O5 Ti2 O6 C42 -57.4(4) .
C34 Ti2 O6 C42 -25.6(3) .
C5 C6 C7 C8 0.4(5) .
O8 Ti2 O7 C49 76.8(3) .
O5 Ti2 O7 C49 -21.3(3) .
O6 Ti2 O7 C49 174.1(3) .
C34 Ti2 O7 C49 -103.5(3) .
C6 C7 C8 C9 -0.7(5) .
O7 Ti2 O8 C52 134.9(5) .
O5 Ti2 O8 C52 -125.0(5) .
O6 Ti2 O8 C52 34.4(5) .
C34 Ti2 O8 C52 -44.6(6) .
Ti1 O2 C9 C8 174.7(2) .
Ti1 O2 C9 C4 -4.9(5) .
C7 C8 C9 O2 -180.0(3) .
C7 C8 C9 C4 -0.4(4) .
C5 C4 C9 O2 -178.6(3) .
N2 C4 C9 O2 1.2(4) .
C5 C4 C9 C8 1.8(4) .
N2 C4 C9 C8 -178.4(3) .
C1 N1 C10 C15 -172.1(3) .
C2 N1 C10 C15 9.8(4) .
C1 N1 C10 C11 9.3(4) .
C2 N1 C10 C11 -168.8(3) .
Ti1 O1 C11 C12 145.4(2) .
Ti1 O1 C11 C10 -36.3(4) .
C15 C10 C11 O1 -176.2(3) .
N1 C10 C11 O1 2.5(4) .
C15 C10 C11 C12 2.2(4) .
N1 C10 C11 C12 -179.2(2) .
O1 C11 C12 C13 176.9(3) .
C10 C11 C12 C13 -1.5(4) .
C11 C12 C13 C14 -0.3(5) .
C12 C13 C14 C15 1.3(5) .
C13 C14 C15 C10 -0.6(5) .
C11 C10 C15 C14 -1.2(5) .
N1 C10 C15 C14 -179.8(3) .
Ti1 O3 C16 C17 65.7(4) .
Ti1 O3 C16 C18 -58.7(4) .
Ti1 O4 C19 C24 109.6(5) .
Ti1 O4 C19 C20 -72.5(6) .
O4 C19 C20 C21 -178.5(2) .
C24 C19 C20 C21 -0.6(4) .
O4 C19 C20 C26 0.7(4) .
C24 C19 C20 C26 178.6(2) .
C19 C20 C21 C22 1.8(4) .
C26 C20 C21 C22 -177.4(3) .
C20 C21 C22 C23 -1.3(4) .
C20 C21 C22 C25 179.5(3) .
C21 C22 C23 C24 -0.6(4) .
C25 C22 C23 C24 178.7(3) .
C22 C23 C24 C19 1.7(4) .
C22 C23 C24 C30 -177.2(3) .
O4 C19 C24 C23 176.8(2) .
C20 C19 C24 C23 -1.1(4) .
O4 C19 C24 C30 -4.3(4) .
C20 C19 C24 C30 177.8(2) .
C21 C20 C26 C29 -1.4(4) .
C19 C20 C26 C29 179.4(3) .
C21 C20 C26 C28 -120.1(3) .
C19 C20 C26 C28 60.8(3) .
C21 C20 C26 C27 117.1(3) .
C19 C20 C26 C27 -62.1(3) .
C23 C24 C30 C32 -122.6(3) .
C19 C24 C30 C32 58.5(3) .
C23 C24 C30 C33 114.0(3) .
C19 C24 C30 C33 -64.8(3) .
C23 C24 C30 C31 -3.8(4) .
C19 C24 C30 C31 177.4(3) .
C43 N3 C34 N4 -176.7(3) .
C35 N3 C34 N4 0.5(3) .
C43 N3 C34 Ti2 6.7(4) .
C35 N3 C34 Ti2 -176.1(2) .
C37 N4 C34 N3 -179.1(3) .
C36 N4 C34 N3 -3.9(3) .
C37 N4 C34 Ti2 -2.5(4) .
C36 N4 C34 Ti2 172.68(19) .
C34 N3 C35 C36 2.9(3) .
C43 N3 C35 C36 -179.7(2) .
C34 N4 C36 C35 5.6(3) .
C37 N4 C36 C35 -178.9(2) .
N3 C35 C36 N4 -4.7(3) .
C34 N4 C37 C38 173.0(3) .
C36 N4 C37 C38 -1.9(4) .
C34 N4 C37 C42 -7.2(4) .
C36 N4 C37 C42 178.0(3) .
C42 C37 C38 C39 1.0(5) .
N4 C37 C38 C39 -179.2(3) .
C37 C38 C39 C40 0.2(5) .
C38 C39 C40 C41 -1.2(5) .
C39 C40 C41 C42 1.1(5) .
Ti2 O6 C42 C41 -155.4(2) .
Ti2 O6 C42 C37 23.8(4) .
C40 C41 C42 O6 179.2(3) .
C40 C41 C42 C37 0.0(4) .
C38 C37 C42 O6 179.7(3) .
N4 C37 C42 O6 -0.1(4) .
C38 C37 C42 C41 -1.1(4) .
N4 C37 C42 C41 179.1(3) .
C34 N3 C43 C44 -5.2(4) .
C35 N3 C43 C44 177.7(3) .
C34 N3 C43 C48 174.5(3) .
C35 N3 C43 C48 -2.5(4) .
Ti2 O5 C44 C45 -176.0(2) .
Ti2 O5 C44 C43 4.3(5) .
C48 C43 C44 O5 -179.8(3) .
N3 C43 C44 O5 0.0(4) .
C48 C43 C44 C45 0.6(4) .
N3 C43 C44 C45 -179.7(3) .
O5 C44 C45 C46 -179.7(3) .
C43 C44 C45 C46 -0.1(4) .
C44 C45 C46 C47 -0.4(5) .
C45 C46 C47 C48 0.3(5) .
C46 C47 C48 C43 0.2(5) .
C44 C43 C48 C47 -0.7(5) .
N3 C43 C48 C47 179.6(3) .
Ti2 O7 C49 C51 85.2(3) .
Ti2 O7 C49 C50 -151.6(2) .
Ti2 O8 C52 C53 67.6(6) .
Ti2 O8 C52 C57 -114.0(5) .
O8 C52 C53 C54 -179.4(2) .
C57 C52 C53 C54 2.2(4) .
O8 C52 C53 C59 4.2(4) .
C57 C52 C53 C59 -174.1(2) .
C52 C53 C54 C55 -1.7(4) .
C59 C53 C54 C55 174.7(3) .
C53 C54 C55 C56 0.4(4) .
C53 C54 C55 C58 -179.7(3) .
C54 C55 C56 C57 0.5(4) .
C58 C55 C56 C57 -179.4(3) .
C55 C56 C57 C52 0.0(4) .
C55 C56 C57 C63 179.9(3) .
O8 C52 C57 C56 -179.7(2) .
C53 C52 C57 C56 -1.4(4) .
O8 C52 C57 C63 0.4(4) .
C53 C52 C57 C63 178.7(2) .
C54 C53 C59 C62 5.4(4) .
C52 C53 C59 C62 -178.4(3) .
C54 C53 C59 C60 -112.3(3) .
C52 C53 C59 C60 63.9(3) .
C54 C53 C59 C61 124.2(3) .
C52 C53 C59 C61 -59.6(3) .
C56 C57 C63 C64 122.2(3) .
C52 C57 C63 C64 -57.9(3) .
C56 C57 C63 C66 -114.7(3) .
C52 C57 C63 C66 65.2(3) .
C56 C57 C63 C65 3.9(4) .
C52 C57 C63 C65 -176.2(3) .
C1S C2S C3S C3S -64.7(19) 3_565
C7S C8S C9S C10S 177.0(6) .
C8S C9S C10S C11S 178.0(6) .
C9S C10S C11S C12S 176.4(6) .
C13S C14S C15S C16S -178.4(4) .
C14S C15S C16S C17S -68.2(5) .
C15S C16S C17S C18S -176.4(4) .
