# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e3466a_a
_audit_block_doi                 10.5517/ccdc.csd.cc1zdk0y
_database_code_depnum_ccdc_archive 'CCDC 1829310'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H48 N4 O4 Ti'
_chemical_formula_sum            'C62 H48 N4 O4 Ti'
_chemical_formula_weight         960.94

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   20.2023(10)
_cell_length_b                   14.2491(9)
_cell_length_c                   17.1910(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.517(2)
_cell_angle_gamma                90
_cell_volume                     4744.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    46000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.237
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46708
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         27.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10979
_reflns_number_gt                7467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+8.9352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10979
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.75554(3) 0.49662(4) 0.51227(3) 0.01962(14) Uani 1 1 d . . . . .
C1 C 0.7425(2) 0.2051(2) 0.4622(2) 0.0371(8) Uani 1 1 d . . . . .
C2 C 0.6784(2) 0.2357(2) 0.4130(2) 0.0369(8) Uani 1 1 d . . . . .
H2 H 0.6768 0.2873 0.3776 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6174(2) 0.1928(3) 0.4145(3) 0.0491(10) Uani 1 1 d . . . . .
H3 H 0.5746 0.2148 0.3802 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6186(3) 0.1180(3) 0.4660(3) 0.0593(13) Uani 1 1 d . . . . .
H4 H 0.5768 0.0881 0.4672 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6809(3) 0.0872(3) 0.5155(3) 0.0646(15) Uani 1 1 d . . . . .
H5 H 0.6820 0.0357 0.5509 0.077 Uiso 1 1 calc R U . . .
C6 C 0.7417(3) 0.1300(3) 0.5144(3) 0.0520(11) Uani 1 1 d . . . . .
H6 H 0.7840 0.1081 0.5498 0.062 Uiso 1 1 calc R U . . .
C7 C 0.80897(19) 0.2475(3) 0.4591(2) 0.0344(8) Uani 1 1 d . . . . .
C8 C 0.81650(17) 0.3426(2) 0.44380(19) 0.0292(7) Uani 1 1 d . . . . .
O1 O 0.76326(10) 0.40238(15) 0.43652(13) 0.0236(5) Uani 1 1 d . . . . .
C9 C 0.88072(17) 0.3779(3) 0.4379(2) 0.0355(8) Uani 1 1 d . . . . .
C10 C 0.9365(2) 0.3167(3) 0.4510(3) 0.0487(11) Uani 1 1 d . . . . .
H10 H 0.9796 0.3395 0.4468 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9306(2) 0.2249(3) 0.4697(3) 0.0566(13) Uani 1 1 d . . . . .
H11 H 0.9698 0.1849 0.4805 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8677(2) 0.1897(3) 0.4730(2) 0.0481(11) Uani 1 1 d . . . . .
H12 H 0.8641 0.1251 0.4849 0.058 Uiso 1 1 calc R U . . .
C13 C 0.89172(17) 0.4763(3) 0.4169(2) 0.0354(8) Uani 1 1 d . . . . .
C14 C 0.87636(16) 0.5534(3) 0.4591(2) 0.0306(8) Uani 1 1 d . . . . .
O2 O 0.84509(10) 0.53792(16) 0.51828(13) 0.0261(5) Uani 1 1 d . . . . .
C15 C 0.89238(17) 0.6461(3) 0.4408(2) 0.0365(8) Uani 1 1 d . . . . .
C16 C 0.9228(2) 0.6584(3) 0.3777(2) 0.0494(11) Uani 1 1 d . . . . .
H16 H 0.9331 0.7200 0.3636 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9381(2) 0.5836(4) 0.3359(3) 0.0612(14) Uani 1 1 d . . . . .
H17 H 0.9587 0.5937 0.2933 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9236(2) 0.4934(3) 0.3555(2) 0.0503(11) Uani 1 1 d . . . . .
H18 H 0.9355 0.4419 0.3270 0.060 Uiso 1 1 calc R U . . .
C19 C 0.87990(17) 0.7290(3) 0.4861(2) 0.0332(8) Uani 1 1 d . . . . .
C20 C 0.88849(17) 0.7260(3) 0.5696(2) 0.0325(8) Uani 1 1 d . . . . .
H20 H 0.9007 0.6683 0.5978 0.039 Uiso 1 1 calc R U . . .
C21 C 0.87961(19) 0.8051(3) 0.6118(2) 0.0393(9) Uani 1 1 d . . . . .
H21 H 0.8856 0.8014 0.6686 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8621(2) 0.8898(3) 0.5721(3) 0.0478(10) Uani 1 1 d . . . . .
H22 H 0.8560 0.9442 0.6012 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8536(2) 0.8942(3) 0.4904(3) 0.0566(12) Uani 1 1 d . . . . .
H23 H 0.8414 0.9522 0.4627 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8625(2) 0.8157(3) 0.4477(3) 0.0488(11) Uani 1 1 d . . . . .
H24 H 0.8566 0.8206 0.3910 0.059 Uiso 1 1 calc R U . . .
C25 C 0.56265(17) 0.5307(3) 0.3388(2) 0.0395(9) Uani 1 1 d . . . . .
C26 C 0.57126(18) 0.4352(3) 0.3275(3) 0.0421(9) Uani 1 1 d . . . . .
H26 H 0.5805 0.3938 0.3726 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5665(2) 0.4002(4) 0.2512(3) 0.0593(13) Uani 1 1 d . . . . .
H27 H 0.5716 0.3347 0.2442 0.071 Uiso 1 1 calc R U . . .
C28 C 0.5547(3) 0.4588(5) 0.1854(3) 0.0744(16) Uani 1 1 d . . . . .
H28 H 0.5519 0.4344 0.1331 0.089 Uiso 1 1 calc R U . . .
C29 C 0.5470(2) 0.5535(5) 0.1962(3) 0.0714(15) Uani 1 1 d . . . . .
H29 H 0.5388 0.5946 0.1509 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5511(2) 0.5895(4) 0.2720(3) 0.0523(11) Uani 1 1 d . . . . .
H30 H 0.5459 0.6551 0.2784 0.063 Uiso 1 1 calc R U . . .
C31 C 0.56212(16) 0.5690(3) 0.4192(2) 0.0348(8) Uani 1 1 d . . . . .
C32 C 0.60914(16) 0.5397(2) 0.4918(2) 0.0297(7) Uani 1 1 d . . . . .
O3 O 0.65888(11) 0.47671(15) 0.49033(14) 0.0269(5) Uani 1 1 d . . . . .
C33 C 0.60568(16) 0.5760(2) 0.5670(2) 0.0322(8) Uani 1 1 d . . . . .
C34 C 0.55499(18) 0.6423(3) 0.5669(3) 0.0417(9) Uani 1 1 d . . . . .
H34 H 0.5520 0.6672 0.6171 0.050 Uiso 1 1 calc R U . . .
C35 C 0.50911(19) 0.6726(3) 0.4958(3) 0.0480(11) Uani 1 1 d . . . . .
H35 H 0.4752 0.7184 0.4970 0.058 Uiso 1 1 calc R U . . .
C36 C 0.51269(18) 0.6361(3) 0.4233(3) 0.0446(10) Uani 1 1 d . . . . .
H36 H 0.4807 0.6571 0.3745 0.053 Uiso 1 1 calc R U . . .
C37 C 0.65178(17) 0.5442(2) 0.6458(2) 0.0299(7) Uani 1 1 d . . . . .
C38 C 0.72371(16) 0.5453(2) 0.6636(2) 0.0248(7) Uani 1 1 d . . . . .
O4 O 0.75347(10) 0.56806(14) 0.60463(13) 0.0216(4) Uani 1 1 d . . . . .
C39 C 0.76558(18) 0.5202(2) 0.7417(2) 0.0283(7) Uani 1 1 d . . . . .
C40 C 0.7334(2) 0.4865(2) 0.7980(2) 0.0390(9) Uani 1 1 d . . . . .
H40 H 0.7610 0.4659 0.8496 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6631(2) 0.4824(3) 0.7805(2) 0.0434(10) Uani 1 1 d . . . . .
H41 H 0.6423 0.4583 0.8195 0.052 Uiso 1 1 calc R U . . .
C42 C 0.62263(19) 0.5132(3) 0.7067(2) 0.0390(9) Uani 1 1 d . . . . .
H42 H 0.5739 0.5136 0.6963 0.047 Uiso 1 1 calc R U . . .
C43 C 0.84190(19) 0.5297(2) 0.7657(2) 0.0306(7) Uani 1 1 d . . . . .
C44 C 0.87406(18) 0.6054(2) 0.7403(2) 0.0315(7) Uani 1 1 d . . . . .
H44 H 0.8467 0.6501 0.7041 0.038 Uiso 1 1 calc R U . . .
C45 C 0.94452(19) 0.6171(3) 0.7664(2) 0.0405(9) Uani 1 1 d . . . . .
H45 H 0.9652 0.6689 0.7476 0.049 Uiso 1 1 calc R U . . .
C46 C 0.9855(2) 0.5536(3) 0.8199(3) 0.0510(11) Uani 1 1 d . . . . .
H46 H 1.0341 0.5622 0.8386 0.061 Uiso 1 1 calc R U . . .
C47 C 0.9554(2) 0.4785(3) 0.8456(3) 0.0547(11) Uani 1 1 d . . . . .
H47 H 0.9833 0.4346 0.8820 0.066 Uiso 1 1 calc R U . . .
C48 C 0.8847(2) 0.4658(3) 0.8190(2) 0.0439(9) Uani 1 1 d . . . . .
H48 H 0.8648 0.4128 0.8372 0.053 Uiso 1 1 calc R U . . .
N1 N 0.79602(18) 0.3836(2) 0.6028(2) 0.0424(4) Uani 1 1 d . . . . .
C49 C 0.8692(2) 0.3687(3) 0.6328(2) 0.0424(4) Uani 1 1 d . . . . .
H49 H 0.8978 0.4093 0.6127 0.051 Uiso 1 1 calc R U . . .
C50 C 0.9009(2) 0.3038(3) 0.6858(2) 0.0424(4) Uani 1 1 d . . . . .
H50 H 0.9496 0.2967 0.7006 0.051 Uiso 1 1 calc R U . . .
C51 C 0.8591(2) 0.2451(3) 0.7198(2) 0.0424(4) Uani 1 1 d . . . . .
H51 H 0.8792 0.1990 0.7594 0.051 Uiso 1 1 calc R U . . .
C52 C 0.7906(2) 0.2572(3) 0.6939(2) 0.0424(4) Uani 1 1 d . . . . .
C53 C 0.7317(2) 0.2112(3) 0.7130(3) 0.0573(12) Uani 1 1 d . . . . .
H53A H 0.7360 0.2165 0.7716 0.069 Uiso 1 1 calc R U . . .
H53B H 0.7298 0.1438 0.6982 0.069 Uiso 1 1 calc R U . . .
C54 C 0.6674(2) 0.2619(3) 0.6631(3) 0.0481(10) Uani 1 1 d . . . . .
H54A H 0.6338 0.2165 0.6303 0.058 Uiso 1 1 calc R U . . .
H54B H 0.6453 0.2963 0.6990 0.058 Uiso 1 1 calc R U . . .
N2 N 0.69010(15) 0.3263(2) 0.61112(19) 0.0354(7) Uani 1 1 d . . . . .
H2A H 0.6630 0.3596 0.5717 0.042 Uiso 1 1 calc R U . . .
C55 C 0.7595(2) 0.3270(3) 0.6329(2) 0.0424(4) Uani 1 1 d . . . . .
N3 N 0.72487(13) 0.61245(19) 0.42430(17) 0.0288(6) Uani 1 1 d . . . . .
C58 C 0.6917(3) 0.7658(5) 0.3169(5) 0.096(3) Uani 1 1 d . . . . .
H58 H 0.6805 0.8177 0.2808 0.115 Uiso 1 1 calc R U . . .
C59 C 0.7116(2) 0.6823(5) 0.2921(3) 0.0783(19) Uani 1 1 d . . . . .
C60 C 0.7183(4) 0.6672(6) 0.2174(4) 0.047(2) Uani 0.5 1 d . . P . .
H60A H 0.7540 0.7080 0.2057 0.056 Uiso 0.5 1 calc R U P . .
H60B H 0.6740 0.6754 0.1746 0.056 Uiso 0.5 1 calc R U P . .
C61 C 0.7403(5) 0.5668(6) 0.2277(4) 0.051(2) Uani 0.5 1 d . . P . .
H61A H 0.7092 0.5274 0.1854 0.062 Uiso 0.5 1 calc R U P . .
H61B H 0.7881 0.5599 0.2239 0.062 Uiso 0.5 1 calc R U P . .
N4 N 0.7365(3) 0.5394(4) 0.3084(3) 0.0267(12) Uani 0.5 1 d . . P . .
H4A H 0.7412 0.4815 0.3268 0.032 Uiso 0.5 1 calc R U P . .
C56 C 0.70635(19) 0.6977(3) 0.4465(3) 0.0425(10) Uani 1 1 d . . . . .
C57 C 0.6882(3) 0.7734(3) 0.3946(5) 0.082(2) Uani 1 1 d . . . . .
C60A C 0.6640(6) 0.8483(7) 0.4170(7) 0.065(3) Uani 0.5 1 d . . P . .
H60C H 0.6151 0.8591 0.3864 0.078 Uiso 0.5 1 calc R U P . .
H60D H 0.6919 0.9043 0.4134 0.078 Uiso 0.5 1 calc R U P . .
C61A C 0.6719(6) 0.8200(7) 0.5017(7) 0.070(3) Uani 0.5 1 d . . P . .
H61C H 0.6266 0.8193 0.5134 0.083 Uiso 0.5 1 calc R U P . .
H61D H 0.7033 0.8632 0.5401 0.083 Uiso 0.5 1 calc R U P . .
N4A N 0.7018(4) 0.7235(5) 0.5076(5) 0.0467(16) Uani 0.5 1 d . . P . .
H4A1 H 0.7144 0.6906 0.5527 0.056 Uiso 0.5 1 calc R U P . .
C62 C 0.72614(19) 0.6054(3) 0.3460(2) 0.0455(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.877(2) . ?
Ti1 O4 1.896(2) . ?
Ti1 O3 1.902(2) . ?
Ti1 O1 1.908(2) . ?
Ti1 N3 2.205(3) . ?
Ti1 N1 2.227(3) . ?
C1 C2 1.399(5) . ?
C1 C6 1.400(6) . ?
C1 C7 1.486(5) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C12 1.409(5) . ?
C8 O1 1.350(4) . ?
C8 C9 1.422(5) . ?
C9 C10 1.392(5) . ?
C9 C13 1.481(6) . ?
C10 C11 1.361(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.399(5) . ?
C13 C18 1.406(5) . ?
C14 O2 1.359(4) . ?
C14 C15 1.416(5) . ?
C15 C16 1.401(5) . ?
C15 C19 1.476(5) . ?
C16 C17 1.369(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.397(5) . ?
C19 C24 1.398(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.387(6) . ?
C25 C26 1.392(6) . ?
C25 C31 1.489(5) . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.399(5) . ?
C31 C32 1.400(5) . ?
C32 O3 1.352(4) . ?
C32 C33 1.413(5) . ?
C33 C34 1.393(5) . ?
C33 C37 1.480(5) . ?
C34 C35 1.377(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C42 1.410(5) . ?
C38 O4 1.357(3) . ?
C38 C39 1.414(5) . ?
C39 C40 1.395(4) . ?
C39 C43 1.485(5) . ?
C40 C41 1.368(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.392(5) . ?
C43 C48 1.401(5) . ?
C44 C45 1.376(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N1 C55 1.296(5) . ?
N1 C49 1.436(5) . ?
C49 C50 1.328(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.425(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.340(6) . ?
C51 H51 0.9500 . ?
C52 C55 1.451(5) . ?
C52 C53 1.475(6) . ?
C53 C54 1.520(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N2 1.444(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
N2 C55 1.345(5) . ?
N2 H2A 0.8800 . ?
N3 C56 1.357(5) . ?
N3 C62 1.358(5) . ?
C58 C57 1.361(10) . ?
C58 C59 1.362(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.347(9) . ?
C59 C62 1.412(7) . ?
C60 C61 1.494(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 N4 1.464(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N4 C62 1.192(7) . ?
N4 H4A 0.8800 . ?
C56 N4A 1.141(8) . ?
C56 C57 1.382(6) . ?
C57 C60A 1.278(10) . ?
C60A C61A 1.475(14) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C61A N4A 1.494(11) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
N4A H4A1 0.8800 . ?

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
O2 Ti1 O4 92.06(9) . . ?
O2 Ti1 O3 167.64(10) . . ?
O4 Ti1 O3 88.87(9) . . ?
O2 Ti1 O1 89.64(9) . . ?
O4 Ti1 O1 167.14(9) . . ?
O3 Ti1 O1 92.19(9) . . ?
O2 Ti1 N3 83.20(10) . . ?
O4 Ti1 N3 95.95(10) . . ?
O3 Ti1 N3 84.44(10) . . ?
O1 Ti1 N3 96.91(10) . . ?
O2 Ti1 N1 91.81(11) . . ?
O4 Ti1 N1 83.92(10) . . ?
O3 Ti1 N1 100.55(11) . . ?
O1 Ti1 N1 83.29(10) . . ?
N3 Ti1 N1 175.00(11) . . ?
C2 C1 C6 116.6(4) . . ?
C2 C1 C7 122.8(3) . . ?
C6 C1 C7 120.6(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C8 C7 C12 117.9(4) . . ?
C8 C7 C1 123.3(3) . . ?
C12 C7 C1 118.9(3) . . ?
O1 C8 C7 120.2(3) . . ?
O1 C8 C9 119.3(3) . . ?
C7 C8 C9 120.5(3) . . ?
C8 O1 Ti1 126.77(19) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 C13 117.5(3) . . ?
C8 C9 C13 123.7(3) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 C18 118.0(4) . . ?
C14 C13 C9 123.2(3) . . ?
C18 C13 C9 118.6(3) . . ?
O2 C14 C13 118.6(3) . . ?
O2 C14 C15 120.2(3) . . ?
C13 C14 C15 121.2(3) . . ?
C14 O2 Ti1 131.0(2) . . ?
C16 C15 C14 117.9(4) . . ?
C16 C15 C19 119.1(3) . . ?
C14 C15 C19 123.0(3) . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C20 C19 C24 117.0(4) . . ?
C20 C19 C15 121.8(3) . . ?
C24 C19 C15 121.1(3) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C30 C25 C26 118.2(4) . . ?
C30 C25 C31 120.3(4) . . ?
C26 C25 C31 121.5(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.1(5) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 118.2(3) . . ?
C36 C31 C25 119.4(3) . . ?
C32 C31 C25 122.4(3) . . ?
O3 C32 C31 120.1(3) . . ?
O3 C32 C33 119.3(3) . . ?
C31 C32 C33 120.6(3) . . ?
C32 O3 Ti1 128.58(19) . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 C37 118.7(3) . . ?
C32 C33 C37 122.9(3) . . ?
C35 C34 C33 121.5(4) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 121.8(4) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C38 C37 C42 117.9(3) . . ?
C38 C37 C33 122.8(3) . . ?
C42 C37 C33 119.2(3) . . ?
O4 C38 C37 119.5(3) . . ?
O4 C38 C39 119.8(3) . . ?
C37 C38 C39 120.6(3) . . ?
C38 O4 Ti1 128.11(18) . . ?
C40 C39 C38 118.3(3) . . ?
C40 C39 C43 119.4(3) . . ?
C38 C39 C43 122.3(3) . . ?
C41 C40 C39 121.5(4) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 121.5(3) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C44 C43 C48 116.8(3) . . ?
C44 C43 C39 121.6(3) . . ?
C48 C43 C39 121.5(3) . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.7(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 121.3(4) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C55 N1 C49 114.1(3) . . ?
C55 N1 Ti1 126.3(3) . . ?
C49 N1 Ti1 119.6(2) . . ?
C50 C49 N1 126.6(4) . . ?
C50 C49 H49 116.7 . . ?
N1 C49 H49 116.7 . . ?
C49 C50 C51 117.6(4) . . ?
C49 C50 H50 121.2 . . ?
C51 C50 H50 121.2 . . ?
C52 C51 C50 117.6(4) . . ?
C52 C51 H51 121.2 . . ?
C50 C51 H51 121.2 . . ?
C51 C52 C55 121.5(4) . . ?
C51 C52 C53 133.7(4) . . ?
C55 C52 C53 104.8(4) . . ?
C52 C53 C54 106.1(4) . . ?
C52 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
N2 C54 C53 106.3(4) . . ?
N2 C54 H54A 110.5 . . ?
C53 C54 H54A 110.5 . . ?
N2 C54 H54B 110.5 . . ?
C53 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C55 N2 C54 108.7(3) . . ?
C55 N2 H2A 125.6 . . ?
C54 N2 H2A 125.6 . . ?
N1 C55 N2 124.0(4) . . ?
N1 C55 C52 122.4(4) . . ?
N2 C55 C52 113.5(3) . . ?
C56 N3 C62 115.5(3) . . ?
C56 N3 Ti1 121.5(3) . . ?
C62 N3 Ti1 122.9(3) . . ?
C57 C58 C59 118.6(5) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C60 C59 C58 123.8(6) . . ?
C60 C59 C62 116.3(7) . . ?
C58 C59 C62 119.9(5) . . ?
C59 C60 C61 98.5(6) . . ?
C59 C60 H60A 112.1 . . ?
C61 C60 H60A 112.1 . . ?
C59 C60 H60B 112.1 . . ?
C61 C60 H60B 112.1 . . ?
H60A C60 H60B 109.7 . . ?
N4 C61 C60 105.9(7) . . ?
N4 C61 H61A 110.6 . . ?
C60 C61 H61A 110.6 . . ?
N4 C61 H61B 110.6 . . ?
C60 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C62 N4 C61 111.6(6) . . ?
C62 N4 H4A 124.2 . . ?
C61 N4 H4A 124.2 . . ?
N4A C56 N3 130.4(5) . . ?
N4A C56 C57 105.5(6) . . ?
N3 C56 C57 124.1(5) . . ?
C60A C57 C58 119.6(7) . . ?
C60A C57 C56 120.7(8) . . ?
C58 C57 C56 119.6(5) . . ?
C57 C60A C61A 97.3(8) . . ?
C57 C60A H60C 112.3 . . ?
C61A C60A H60C 112.3 . . ?
C57 C60A H60D 112.3 . . ?
C61A C60A H60D 112.3 . . ?
H60C C60A H60D 109.9 . . ?
C60A C61A N4A 104.3(8) . . ?
C60A C61A H61C 110.9 . . ?
N4A C61A H61C 110.9 . . ?
C60A C61A H61D 110.9 . . ?
N4A C61A H61D 110.9 . . ?
H61C C61A H61D 108.9 . . ?
C56 N4A C61A 111.8(7) . . ?
C56 N4A H4A1 124.1 . . ?
C61A N4A H4A1 124.1 . . ?
N4 C62 N3 130.7(4) . . ?
N4 C62 C59 107.0(5) . . ?
N3 C62 C59 122.3(5) . . ?

_refine_diff_density_max         1.483
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.072

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e3482b_a
_audit_block_doi                 10.5517/ccdc.csd.cc1zdk31
_database_code_depnum_ccdc_archive 'CCDC 1829313'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C112 H84 N8 O8 Ti2, C7 H8'
_chemical_formula_sum            'C119 H92 N8 O8 Ti2'
_chemical_formula_weight         1857.80

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   50.172(4)
_cell_length_b                   10.9727(8)
_cell_length_c                   37.185(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.267(2)
_cell_angle_gamma                90
_cell_volume                     18196(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    39000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             7760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.245
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39320
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.232
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             19360
_reflns_number_gt                10268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+12.2312P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19360
_refine_ls_number_parameters     1235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.60106(2) 0.79607(7) 0.44633(2) 0.01775(18) Uani 1 1 d . . . . .
Ti2 Ti 0.65859(2) 0.39400(7) 0.28650(2) 0.01873(18) Uani 1 1 d . . . . .
C1 C 0.53052(10) 0.7140(4) 0.47546(13) 0.0275(10) Uani 1 1 d . . . . .
C2 C 0.53607(11) 0.8370(4) 0.48499(15) 0.0326(11) Uani 1 1 d . . . . .
H2 H 0.5559 0.8631 0.5023 0.039 Uiso 1 1 calc R U . . .
C3 C 0.51324(13) 0.9214(5) 0.46973(17) 0.0441(14) Uani 1 1 d . . . . .
H3 H 0.5173 1.0052 0.4764 0.053 Uiso 1 1 calc R U . . .
C4 C 0.48421(13) 0.8831(6) 0.44450(18) 0.0538(16) Uani 1 1 d . . . . .
H4 H 0.4683 0.9409 0.4340 0.065 Uiso 1 1 calc R U . . .
C5 C 0.47837(12) 0.7621(6) 0.43474(17) 0.0488(14) Uani 1 1 d . . . . .
H5 H 0.4584 0.7364 0.4175 0.059 Uiso 1 1 calc R U . . .
C6 C 0.50117(11) 0.6781(5) 0.44976(14) 0.0343(12) Uani 1 1 d . . . . .
H6 H 0.4969 0.5947 0.4426 0.041 Uiso 1 1 calc R U . . .
C7 C 0.55450(10) 0.6211(4) 0.49311(13) 0.0261(10) Uani 1 1 d . . . . .
C8 C 0.58382(10) 0.6381(4) 0.49738(11) 0.0206(9) Uani 1 1 d . . . . .
O1 O 0.59128(6) 0.7464(2) 0.48691(8) 0.0207(6) Uani 1 1 d . . . . .
C9 C 0.60501(10) 0.5441(4) 0.51277(12) 0.0224(10) Uani 1 1 d . . . . .
C10 C 0.59688(11) 0.4366(4) 0.52492(13) 0.0313(11) Uani 1 1 d . . . . .
H10 H 0.6112 0.3726 0.5352 0.038 Uiso 1 1 calc R U . . .
C11 C 0.56933(12) 0.4192(4) 0.52268(15) 0.0384(13) Uani 1 1 d . . . . .
H11 H 0.5647 0.3455 0.5320 0.046 Uiso 1 1 calc R U . . .
C12 C 0.54802(11) 0.5117(4) 0.50644(14) 0.0321(11) Uani 1 1 d . . . . .
H12 H 0.5286 0.4998 0.5044 0.039 Uiso 1 1 calc R U . . .
C13 C 0.63621(10) 0.5550(4) 0.51862(12) 0.0237(10) Uani 1 1 d . . . . .
C14 C 0.64358(10) 0.5934(4) 0.48777(12) 0.0208(9) Uani 1 1 d . . . . .
O2 O 0.62228(6) 0.6440(2) 0.45308(8) 0.0201(6) Uani 1 1 d . . . . .
C15 C 0.67291(10) 0.5786(4) 0.49311(12) 0.0234(10) Uani 1 1 d . . . . .
C16 C 0.69499(11) 0.5351(4) 0.53032(13) 0.0334(11) Uani 1 1 d . . . . .
H16 H 0.7149 0.5249 0.5342 0.040 Uiso 1 1 calc R U . . .
C17 C 0.68830(11) 0.5069(4) 0.56133(13) 0.0371(12) Uani 1 1 d . . . . .
H17 H 0.7037 0.4816 0.5868 0.045 Uiso 1 1 calc R U . . .
C18 C 0.65946(11) 0.5156(4) 0.55526(13) 0.0316(11) Uani 1 1 d . . . . .
H18 H 0.6550 0.4940 0.5767 0.038 Uiso 1 1 calc R U . . .
C19 C 0.68183(10) 0.6026(4) 0.46049(12) 0.0231(9) Uani 1 1 d . . . . .
C20 C 0.71059(11) 0.6403(5) 0.46990(14) 0.0427(14) Uani 1 1 d . . . . .
H20 H 0.7240 0.6592 0.4972 0.051 Uiso 1 1 calc R U . . .
C21 C 0.72050(11) 0.6513(5) 0.44089(13) 0.0412(13) Uani 1 1 d . . . . .
H21 H 0.7406 0.6762 0.4490 0.049 Uiso 1 1 calc R U . . .
C22 C 0.70194(9) 0.6269(4) 0.40007(12) 0.0211(9) Uani 1 1 d . . . . .
C23 C 0.67282(10) 0.5919(4) 0.39068(12) 0.0259(10) Uani 1 1 d . . . . .
H23 H 0.6591 0.5758 0.3633 0.031 Uiso 1 1 calc R U . . .
C24 C 0.66323(10) 0.5796(4) 0.42006(12) 0.0247(10) Uani 1 1 d . . . . .
H24 H 0.6432 0.5545 0.4121 0.030 Uiso 1 1 calc R U . . .
C25 C 0.71275(9) 0.6448(4) 0.36927(12) 0.0194(9) Uani 1 1 d . . . . .
C26 C 0.69648(9) 0.6126(3) 0.32783(12) 0.0182(9) Uani 1 1 d . . . . .
O3 O 0.67034(6) 0.5495(2) 0.31341(8) 0.0201(6) Uani 1 1 d . . . . .
C27 C 0.70644(10) 0.6530(4) 0.30021(12) 0.0202(9) Uani 1 1 d . . . . .
C28 C 0.73404(10) 0.7112(4) 0.31406(13) 0.0238(10) Uani 1 1 d . . . . .
H28 H 0.7410 0.7353 0.2953 0.029 Uiso 1 1 calc R U . . .
C29 C 0.75151(10) 0.7342(4) 0.35489(13) 0.0274(10) Uani 1 1 d . . . . .
H29 H 0.7708 0.7703 0.3644 0.033 Uiso 1 1 calc R U . . .
C30 C 0.74049(9) 0.7040(4) 0.38143(13) 0.0243(10) Uani 1 1 d . . . . .
H30 H 0.7521 0.7238 0.4092 0.029 Uiso 1 1 calc R U . . .
C31 C 0.68751(10) 0.6489(4) 0.25535(12) 0.0219(10) Uani 1 1 d . . . . .
C32 C 0.67517(10) 0.5412(4) 0.23346(12) 0.0231(10) Uani 1 1 d . . . . .
O4 O 0.67741(6) 0.4357(2) 0.25355(8) 0.0198(6) Uani 1 1 d . . . . .
C33 C 0.66101(10) 0.5437(4) 0.19044(12) 0.0272(10) Uani 1 1 d . . . . .
C34 C 0.65758(11) 0.6558(4) 0.17155(13) 0.0323(11) Uani 1 1 d . . . . .
H34 H 0.6475 0.6591 0.1428 0.039 Uiso 1 1 calc R U . . .
C35 C 0.66819(12) 0.7623(4) 0.19285(13) 0.0347(12) Uani 1 1 d . . . . .
H35 H 0.6650 0.8379 0.1790 0.042 Uiso 1 1 calc R U . . .
C36 C 0.68358(11) 0.7583(4) 0.23454(13) 0.0305(11) Uani 1 1 d . . . . .
H36 H 0.6916 0.8313 0.2493 0.037 Uiso 1 1 calc R U . . .
C37 C 0.65068(11) 0.4321(4) 0.16553(12) 0.0308(11) Uani 1 1 d . . . . .
C38 C 0.62373(12) 0.4328(5) 0.12982(14) 0.0415(13) Uani 1 1 d . . . . .
H38 H 0.6114 0.5032 0.1231 0.050 Uiso 1 1 calc R U . . .
C39 C 0.61454(15) 0.3337(6) 0.10398(15) 0.0562(18) Uani 1 1 d . . . . .
H39 H 0.5962 0.3370 0.0797 0.067 Uiso 1 1 calc R U . . .
C40 C 0.63198(18) 0.2305(6) 0.11351(17) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.6257 0.1620 0.0960 0.081 Uiso 1 1 calc R U . . .
C41 C 0.65867(17) 0.2270(5) 0.14871(18) 0.0630(19) Uani 1 1 d . . . . .
H41 H 0.6709 0.1561 0.1551 0.076 Uiso 1 1 calc R U . . .
C42 C 0.66800(13) 0.3269(4) 0.17507(15) 0.0431(14) Uani 1 1 d . . . . .
H42 H 0.6862 0.3227 0.1995 0.052 Uiso 1 1 calc R U . . .
C43 C 0.61730(10) 1.1219(4) 0.51717(12) 0.0231(10) Uani 1 1 d . . . . .
C44 C 0.64281(10) 1.1479(4) 0.55324(13) 0.0282(10) Uani 1 1 d . . . . .
H44 H 0.6606 1.1737 0.5525 0.034 Uiso 1 1 calc R U . . .
C45 C 0.64249(12) 1.1365(4) 0.59020(13) 0.0368(12) Uani 1 1 d . . . . .
H45 H 0.6600 1.1550 0.6145 0.044 Uiso 1 1 calc R U . . .
C46 C 0.61721(12) 1.0989(4) 0.59177(14) 0.0401(13) Uani 1 1 d . . . . .
H46 H 0.6171 1.0910 0.6171 0.048 Uiso 1 1 calc R U . . .
C47 C 0.59163(11) 1.0723(4) 0.55638(14) 0.0380(12) Uani 1 1 d . . . . .
H47 H 0.5739 1.0462 0.5574 0.046 Uiso 1 1 calc R U . . .
C48 C 0.59194(10) 1.0838(4) 0.51951(13) 0.0268(10) Uani 1 1 d . . . . .
H48 H 0.5744 1.0650 0.4953 0.032 Uiso 1 1 calc R U . . .
C49 C 0.61728(10) 1.1424(4) 0.47766(12) 0.0226(10) Uani 1 1 d . . . . .
C50 C 0.60207(10) 1.0634(4) 0.44464(12) 0.0216(9) Uani 1 1 d . . . . .
O5 O 0.58987(6) 0.9585(2) 0.44929(8) 0.0210(6) Uani 1 1 d . . . . .
C51 C 0.59945(10) 1.0931(4) 0.40624(12) 0.0231(10) Uani 1 1 d . . . . .
C52 C 0.61432(11) 1.1949(4) 0.40245(13) 0.0315(11) Uani 1 1 d . . . . .
H52 H 0.6129 1.2146 0.3768 0.038 Uiso 1 1 calc R U . . .
C53 C 0.63129(12) 1.2689(4) 0.43562(14) 0.0361(12) Uani 1 1 d . . . . .
H53 H 0.6423 1.3358 0.4330 0.043 Uiso 1 1 calc R U . . .
C54 C 0.63190(11) 1.2436(4) 0.47220(14) 0.0328(11) Uani 1 1 d . . . . .
H54 H 0.6426 1.2966 0.4944 0.039 Uiso 1 1 calc R U . . .
C55 C 0.57895(10) 1.0252(4) 0.36964(11) 0.0224(10) Uani 1 1 d . . . . .
C56 C 0.58150(9) 0.8998(4) 0.36424(12) 0.0194(9) Uani 1 1 d . . . . .
O6 O 0.60206(6) 0.8341(2) 0.39596(8) 0.0201(6) Uani 1 1 d . . . . .
C57 C 0.56345(9) 0.8451(4) 0.32605(12) 0.0209(9) Uani 1 1 d . . . . .
C58 C 0.54080(11) 0.9178(4) 0.29715(13) 0.0306(11) Uani 1 1 d . . . . .
H58 H 0.5280 0.8828 0.2716 0.037 Uiso 1 1 calc R U . . .
C59 C 0.53623(11) 1.0377(4) 0.30392(14) 0.0359(12) Uani 1 1 d . . . . .
H59 H 0.5196 1.0818 0.2843 0.043 Uiso 1 1 calc R U . . .
C60 C 0.55590(11) 1.0920(4) 0.33920(12) 0.0298(11) Uani 1 1 d . . . . .
H60 H 0.5539 1.1765 0.3431 0.036 Uiso 1 1 calc R U . . .
C61 C 0.56778(9) 0.7200(4) 0.31482(12) 0.0215(9) Uani 1 1 d . . . . .
C62 C 0.59284(10) 0.6501(4) 0.33689(13) 0.0350(12) Uani 1 1 d . . . . .
H62 H 0.6083 0.6818 0.3613 0.042 Uiso 1 1 calc R U . . .
C63 C 0.59603(11) 0.5347(4) 0.32430(14) 0.0351(12) Uani 1 1 d . . . . .
H63 H 0.6134 0.4886 0.3408 0.042 Uiso 1 1 calc R U . . .
C64 C 0.57479(10) 0.4840(4) 0.28847(12) 0.0227(10) Uani 1 1 d . . . . .
C65 C 0.55011(13) 0.5548(5) 0.26610(15) 0.0516(16) Uani 1 1 d . . . . .
H65 H 0.5350 0.5247 0.2411 0.062 Uiso 1 1 calc R U . . .
C66 C 0.54673(13) 0.6684(5) 0.27911(15) 0.0551(17) Uani 1 1 d . . . . .
H66 H 0.5291 0.7135 0.2628 0.066 Uiso 1 1 calc R U . . .
C67 C 0.57723(10) 0.3577(4) 0.27598(12) 0.0230(10) Uani 1 1 d . . . . .
C68 C 0.60475(9) 0.2958(4) 0.28795(12) 0.0201(9) Uani 1 1 d . . . . .
O7 O 0.63133(6) 0.3570(2) 0.30724(8) 0.0200(6) Uani 1 1 d . . . . .
C69 C 0.60501(10) 0.1721(4) 0.27940(12) 0.0218(10) Uani 1 1 d . . . . .
C70 C 0.57790(10) 0.1144(4) 0.25474(14) 0.0311(11) Uani 1 1 d . . . . .
H70 H 0.5780 0.0306 0.2484 0.037 Uiso 1 1 calc R U . . .
C71 C 0.55109(11) 0.1754(4) 0.23948(14) 0.0349(12) Uani 1 1 d . . . . .
H71 H 0.5330 0.1362 0.2212 0.042 Uiso 1 1 calc R U . . .
C72 C 0.55072(10) 0.2949(4) 0.25113(14) 0.0323(11) Uani 1 1 d . . . . .
H72 H 0.5320 0.3356 0.2421 0.039 Uiso 1 1 calc R U . . .
C73 C 0.63272(10) 0.0978(4) 0.29665(12) 0.0232(10) Uani 1 1 d . . . . .
C74 C 0.65731(10) 0.1258(4) 0.28982(12) 0.0207(9) Uani 1 1 d . . . . .
O8 O 0.65735(6) 0.2309(2) 0.27042(8) 0.0207(6) Uani 1 1 d . . . . .
C75 C 0.68186(10) 0.0446(4) 0.30284(12) 0.0227(10) Uani 1 1 d . . . . .
C76 C 0.68132(11) -0.0596(4) 0.32403(13) 0.0277(10) Uani 1 1 d . . . . .
H76 H 0.6978 -0.1143 0.3333 0.033 Uiso 1 1 calc R U . . .
C77 C 0.65765(11) -0.0856(4) 0.33193(13) 0.0306(11) Uani 1 1 d . . . . .
H77 H 0.6580 -0.1566 0.3467 0.037 Uiso 1 1 calc R U . . .
C78 C 0.63340(11) -0.0072(4) 0.31804(13) 0.0282(11) Uani 1 1 d . . . . .
H78 H 0.6169 -0.0253 0.3232 0.034 Uiso 1 1 calc R U . . .
C79 C 0.70688(10) 0.0622(4) 0.29297(13) 0.0252(10) Uani 1 1 d . . . . .
C80 C 0.70199(11) 0.0983(4) 0.25436(15) 0.0335(11) Uani 1 1 d . . . . .
H80 H 0.6824 0.1201 0.2346 0.040 Uiso 1 1 calc R U . . .
C81 C 0.72553(13) 0.1022(5) 0.24485(17) 0.0462(14) Uani 1 1 d . . . . .
H81 H 0.7219 0.1275 0.2186 0.055 Uiso 1 1 calc R U . . .
C82 C 0.75418(13) 0.0702(5) 0.2727(2) 0.0551(16) Uani 1 1 d . . . . .
H82 H 0.7701 0.0715 0.2655 0.066 Uiso 1 1 calc R U . . .
C83 C 0.75956(13) 0.0360(5) 0.31121(19) 0.0523(15) Uani 1 1 d . . . . .
H83 H 0.7792 0.0146 0.3308 0.063 Uiso 1 1 calc R U . . .
C84 C 0.73633(11) 0.0333(4) 0.32105(15) 0.0357(12) Uani 1 1 d . . . . .
H84 H 0.7404 0.0111 0.3478 0.043 Uiso 1 1 calc R U . . .
N1 N 0.64658(8) 0.8635(3) 0.48688(10) 0.0236(8) Uani 1 1 d . . . . .
C85 C 0.65601(10) 0.8579(4) 0.52796(13) 0.0273(10) Uani 1 1 d . . . . .
H85 H 0.6426 0.8249 0.5371 0.033 Uiso 1 1 calc R U . . .
C86 C 0.68349(10) 0.8971(4) 0.55634(13) 0.0308(11) Uani 1 1 d . . . . .
H86 H 0.6893 0.8882 0.5844 0.037 Uiso 1 1 calc R U . . .
C87 C 0.70303(12) 0.9506(4) 0.54353(14) 0.0373(12) Uani 1 1 d . . . . .
H87 H 0.7221 0.9797 0.5628 0.045 Uiso 1 1 calc R U . . .
C88 C 0.69453(11) 0.9605(4) 0.50356(14) 0.0327(11) Uani 1 1 d . . . . .
C89 C 0.70868(13) 1.0117(6) 0.47923(16) 0.0561(16) Uani 1 1 d . . . . .
H89A H 0.7283 0.9728 0.4868 0.067 Uiso 1 1 calc R U . . .
H89B H 0.7116 1.1007 0.4834 0.067 Uiso 1 1 calc R U . . .
C90 C 0.68679(13) 0.9834(6) 0.43577(16) 0.0561(16) Uani 1 1 d . . . . .
H90A H 0.6801 1.0591 0.4196 0.067 Uiso 1 1 calc R U . . .
H90B H 0.6961 0.9293 0.4234 0.067 Uiso 1 1 calc R U . . .
N2 N 0.66200(9) 0.9234(3) 0.43785(11) 0.0350(10) Uani 1 1 d . . . . .
H2A H 0.6460 0.8972 0.4165 0.042 Uiso 1 1 calc R U . . .
C91 C 0.66608(10) 0.9120(4) 0.47585(13) 0.0251(10) Uani 1 1 d . . . . .
N3 N 0.55584(8) 0.7304(3) 0.40475(10) 0.0211(8) Uani 1 1 d . . . . .
C92 C 0.53315(10) 0.8135(4) 0.38924(12) 0.0254(10) Uani 1 1 d . . . . .
H92 H 0.5371 0.8938 0.4000 0.030 Uiso 1 1 calc R U . . .
C93 C 0.50520(11) 0.7883(4) 0.35931(14) 0.0359(12) Uani 1 1 d . . . . .
H93 H 0.4902 0.8497 0.3496 0.043 Uiso 1 1 calc R U . . .
C94 C 0.49892(12) 0.6717(5) 0.34314(15) 0.0414(13) Uani 1 1 d . . . . .
H94 H 0.4797 0.6525 0.3217 0.050 Uiso 1 1 calc R U . . .
C95 C 0.52074(11) 0.5853(4) 0.35852(13) 0.0321(11) Uani 1 1 d . . . . .
C96 C 0.52172(13) 0.4518(5) 0.34938(18) 0.0580(17) Uani 1 1 d . . . . .
H96A H 0.5162 0.4391 0.3205 0.070 Uiso 1 1 calc R U . . .
H96B H 0.5080 0.4038 0.3563 0.070 Uiso 1 1 calc R U . . .
C97 C 0.55446(12) 0.4166(4) 0.37646(15) 0.0413(13) Uani 1 1 d . . . . .
H97A H 0.5557 0.3452 0.3934 0.050 Uiso 1 1 calc R U . . .
H97B H 0.5647 0.3967 0.3599 0.050 Uiso 1 1 calc R U . . .
N4 N 0.56780(9) 0.5229(3) 0.40135(12) 0.0358(10) Uani 1 1 d . . . . .
H4A H 0.5860 0.5246 0.4217 0.043 Uiso 1 1 calc R U . . .
C98 C 0.54898(10) 0.6189(4) 0.38965(12) 0.0250(10) Uani 1 1 d . . . . .
N5 N 0.69851(9) 0.3334(3) 0.34107(11) 0.0278(9) Uani 1 1 d . . . . .
C99 C 0.69550(12) 0.2998(4) 0.37511(13) 0.0372(12) Uani 1 1 d . . . . .
H99 H 0.6760 0.2987 0.3733 0.045 Uiso 1 1 calc R U . . .
C100 C 0.71915(14) 0.2685(5) 0.41088(16) 0.0530(15) Uani 1 1 d . . . . .
H100 H 0.7161 0.2459 0.4334 0.064 Uiso 1 1 calc R U . . .
C101 C 0.74788(14) 0.2704(5) 0.41385(16) 0.0503(15) Uani 1 1 d . . . . .
H101 H 0.7647 0.2499 0.4388 0.060 Uiso 1 1 calc R U . . .
C102 C 0.75205(11) 0.3007(4) 0.38188(15) 0.0395(12) Uani 1 1 d . . . . .
C103 C 0.77853(12) 0.3125(5) 0.37391(17) 0.0529(15) Uani 1 1 d . . . . .
H10A H 0.7878 0.2319 0.3753 0.063 Uiso 1 1 calc R U . . .
H10B H 0.7937 0.3675 0.3939 0.063 Uiso 1 1 calc R U . . .
C104 C 0.76609(12) 0.3659(6) 0.33109(18) 0.0579(16) Uani 1 1 d . . . . .
H10C H 0.7729 0.4510 0.3318 0.069 Uiso 1 1 calc R U . . .
H10D H 0.7723 0.3166 0.3140 0.069 Uiso 1 1 calc R U . . .
N6 N 0.73363(9) 0.3600(4) 0.31630(12) 0.0386(10) Uani 1 1 d . . . . .
H6A H 0.7205 0.3733 0.2910 0.046 Uiso 1 1 calc R U . . .
C105 C 0.72630(11) 0.3329(4) 0.34505(14) 0.0312(11) Uani 1 1 d . . . . .
N7 N 0.61811(8) 0.4632(3) 0.23435(10) 0.0225(8) Uani 1 1 d . . . . .
C106 C 0.60079(10) 0.3816(4) 0.20497(12) 0.0275(10) Uani 1 1 d . . . . .
H106 H 0.6066 0.2983 0.2088 0.033 Uiso 1 1 calc R U . . .
C107 C 0.57567(11) 0.4123(4) 0.17050(13) 0.0364(12) Uani 1 1 d . . . . .
H107 H 0.5642 0.3512 0.1516 0.044 Uiso 1 1 calc R U . . .
C108 C 0.56693(12) 0.5345(5) 0.16334(15) 0.0438(13) Uani 1 1 d . . . . .
H108 H 0.5498 0.5581 0.1393 0.053 Uiso 1 1 calc R U . . .
C109 C 0.58343(11) 0.6180(4) 0.19135(14) 0.0345(12) Uani 1 1 d . . . . .
C110 C 0.58173(13) 0.7556(5) 0.19333(17) 0.0583(17) Uani 1 1 d . . . . .
H11A H 0.5864 0.7949 0.1730 0.070 Uiso 1 1 calc R U . . .
H11B H 0.5615 0.7820 0.1887 0.070 Uiso 1 1 calc R U . . .
C111 C 0.60513(13) 0.7868(5) 0.23582(16) 0.0518(15) Uani 1 1 d . . . . .
H11C H 0.6189 0.8505 0.2353 0.062 Uiso 1 1 calc R U . . .
H11D H 0.5955 0.8162 0.2523 0.062 Uiso 1 1 calc R U . . .
N8 N 0.62110(9) 0.6740(3) 0.25209(12) 0.0347(10) Uani 1 1 d . . . . .
H8 H 0.6372 0.6681 0.2756 0.042 Uiso 1 1 calc R U . . .
C112 C 0.60844(10) 0.5793(4) 0.22704(13) 0.0270(10) Uani 1 1 d . . . . .
C113 C 0.46279(17) 0.1393(5) 0.38394(18) 0.0621(19) Uani 1 1 d . . . . .
C114 C 0.46798(15) 0.2073(5) 0.41777(16) 0.0530(16) Uani 1 1 d . . . . .
H114 H 0.4519 0.2220 0.4241 0.064 Uiso 1 1 calc R U . . .
C115 C 0.49598(15) 0.2544(5) 0.44257(18) 0.0581(17) Uani 1 1 d . . . . .
H115 H 0.4990 0.3015 0.4656 0.070 Uiso 1 1 calc R U . . .
C116 C 0.51943(17) 0.2338(5) 0.4343(2) 0.0670(19) Uani 1 1 d . . . . .
H116 H 0.5386 0.2667 0.4514 0.080 Uiso 1 1 calc R U . . .
C117 C 0.5153(2) 0.1660(6) 0.4013(2) 0.073(2) Uani 1 1 d . . . . .
H117 H 0.5317 0.1505 0.3958 0.088 Uiso 1 1 calc R U . . .
C118 C 0.4873(2) 0.1200(5) 0.3758(2) 0.069(2) Uani 1 1 d . . . . .
H118 H 0.4845 0.0747 0.3526 0.083 Uiso 1 1 calc R U . . .
C119 C 0.43195(18) 0.0873(6) 0.35712(19) 0.085(2) Uani 1 1 d . . . . .
H11E H 0.4317 0.0002 0.3629 0.127 Uiso 1 1 calc R U . . .
H11F H 0.4272 0.0983 0.3287 0.127 Uiso 1 1 calc R U . . .
H11G H 0.4170 0.1298 0.3625 0.127 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.869(3) . ?
Ti1 O5 1.887(3) . ?
Ti1 O2 1.933(3) . ?
Ti1 O6 1.942(3) . ?
Ti1 N3 2.200(3) . ?
Ti1 N1 2.210(4) . ?
Ti2 O8 1.879(3) . ?
Ti2 O7 1.897(3) . ?
Ti2 O4 1.914(3) . ?
Ti2 O3 1.929(3) . ?
Ti2 N5 2.202(4) . ?
Ti2 N7 2.203(4) . ?
C1 C2 1.390(6) . ?
C1 C6 1.395(6) . ?
C1 C7 1.482(6) . ?
C2 C3 1.378(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(6) . ?
C7 C8 1.418(6) . ?
C8 O1 1.355(5) . ?
C8 C9 1.402(6) . ?
C9 C10 1.389(6) . ?
C9 C13 1.483(6) . ?
C10 C11 1.359(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(6) . ?
C13 C14 1.421(5) . ?
C14 O2 1.361(5) . ?
C14 C15 1.401(6) . ?
C15 C16 1.402(6) . ?
C15 C19 1.496(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.382(6) . ?
C19 C20 1.383(6) . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(6) . ?
C22 C25 1.488(5) . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.410(6) . ?
C25 C26 1.419(5) . ?
C26 O3 1.357(5) . ?
C26 C27 1.404(5) . ?
C27 C28 1.391(6) . ?
C27 C31 1.495(6) . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(6) . ?
C31 C32 1.408(6) . ?
C32 O4 1.354(5) . ?
C32 C33 1.422(6) . ?
C33 C34 1.388(6) . ?
C33 C37 1.479(6) . ?
C34 C35 1.374(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.390(7) . ?
C37 C38 1.395(7) . ?
C38 C39 1.383(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.379(6) . ?
C43 C44 1.395(6) . ?
C43 C49 1.486(5) . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.360(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.396(6) . ?
C49 C50 1.408(6) . ?
C50 O5 1.351(5) . ?
C50 C51 1.411(5) . ?
C51 C52 1.385(6) . ?
C51 C55 1.477(6) . ?
C52 C53 1.394(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.399(6) . ?
C55 C56 1.405(6) . ?
C56 O6 1.364(5) . ?
C56 C57 1.421(5) . ?
C57 C58 1.402(6) . ?
C57 C61 1.479(6) . ?
C58 C59 1.378(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.365(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.378(6) . ?
C61 C66 1.384(6) . ?
C62 C63 1.384(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.373(6) . ?
C64 C67 1.484(6) . ?
C65 C66 1.375(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.404(6) . ?
C67 C68 1.415(6) . ?
C68 O7 1.366(5) . ?
C68 C69 1.396(6) . ?
C69 C70 1.396(6) . ?
C69 C73 1.480(6) . ?
C70 C71 1.371(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.392(6) . ?
C73 C74 1.403(6) . ?
C74 O8 1.360(5) . ?
C74 C75 1.414(6) . ?
C75 C76 1.395(6) . ?
C75 C79 1.473(6) . ?
C76 C77 1.377(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.382(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.398(6) . ?
C79 C84 1.400(6) . ?
C80 C81 1.380(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.378(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.381(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.372(7) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
N1 C91 1.333(5) . ?
N1 C85 1.378(5) . ?
C85 C86 1.366(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.400(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.350(6) . ?
C87 H87 0.9500 . ?
C88 C91 1.427(6) . ?
C88 C89 1.492(7) . ?
C89 C90 1.513(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 N2 1.440(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
N2 C91 1.338(5) . ?
N2 H2A 0.8800 . ?
N3 C98 1.325(5) . ?
N3 C92 1.363(5) . ?
C92 C93 1.361(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.387(7) . ?
C93 H93 0.9500 . ?
C94 C95 1.360(7) . ?
C94 H94 0.9500 . ?
C95 C98 1.407(6) . ?
C95 C96 1.511(7) . ?
C96 C97 1.531(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 N4 1.449(6) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
N4 C98 1.347(5) . ?
N4 H4A 0.8800 . ?
N5 C105 1.333(6) . ?
N5 C99 1.391(6) . ?
C99 C100 1.360(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.395(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.340(7) . ?
C101 H101 0.9500 . ?
C102 C105 1.431(7) . ?
C102 C103 1.493(7) . ?
C103 C104 1.535(7) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C104 N6 1.462(6) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
N6 C105 1.314(6) . ?
N6 H6A 0.8800 . ?
N7 C112 1.346(5) . ?
N7 C106 1.372(5) . ?
C106 C107 1.365(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.398(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.349(7) . ?
C108 H108 0.9500 . ?
C109 C112 1.411(6) . ?
C109 C110 1.517(7) . ?
C110 C111 1.514(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 N8 1.447(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
N8 C112 1.345(5) . ?
N8 H8 0.8800 . ?
C113 C114 1.382(7) . ?
C113 C118 1.407(9) . ?
C113 C119 1.517(9) . ?
C114 C115 1.380(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.365(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.367(9) . ?
C116 H116 0.9500 . ?
C117 C118 1.382(10) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?

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
O1 Ti1 O5 91.91(11) . . ?
O1 Ti1 O2 88.63(11) . . ?
O5 Ti1 O2 165.63(13) . . ?
O1 Ti1 O6 166.83(13) . . ?
O5 Ti1 O6 89.62(11) . . ?
O2 Ti1 O6 93.12(11) . . ?
O1 Ti1 N3 84.51(12) . . ?
O5 Ti1 N3 96.41(13) . . ?
O2 Ti1 N3 97.93(12) . . ?
O6 Ti1 N3 82.33(12) . . ?
O1 Ti1 N1 96.79(13) . . ?
O5 Ti1 N1 83.46(12) . . ?
O2 Ti1 N1 82.22(12) . . ?
O6 Ti1 N1 96.37(12) . . ?
N3 Ti1 N1 178.69(13) . . ?
O8 Ti2 O7 90.03(11) . . ?
O8 Ti2 O4 88.74(11) . . ?
O7 Ti2 O4 166.14(12) . . ?
O8 Ti2 O3 164.89(13) . . ?
O7 Ti2 O3 94.85(11) . . ?
O4 Ti2 O3 89.86(11) . . ?
O8 Ti2 N5 83.62(13) . . ?
O7 Ti2 N5 94.67(13) . . ?
O4 Ti2 N5 98.91(13) . . ?
O3 Ti2 N5 81.74(12) . . ?
O8 Ti2 N7 99.53(13) . . ?
O7 Ti2 N7 83.46(12) . . ?
O4 Ti2 N7 83.13(12) . . ?
O3 Ti2 N7 95.23(12) . . ?
N5 Ti2 N7 176.32(13) . . ?
C2 C1 C6 118.3(4) . . ?
C2 C1 C7 121.9(4) . . ?
C6 C1 C7 119.8(4) . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 118.2(4) . . ?
C12 C7 C1 118.5(4) . . ?
C8 C7 C1 123.3(4) . . ?
O1 C8 C9 120.3(4) . . ?
O1 C8 C7 119.5(4) . . ?
C9 C8 C7 120.2(4) . . ?
C8 O1 Ti1 134.2(2) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 C13 117.9(4) . . ?
C8 C9 C13 123.6(4) . . ?
C11 C10 C9 122.8(4) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C11 121.6(4) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C18 C13 C14 118.0(4) . . ?
C18 C13 C9 118.2(4) . . ?
C14 C13 C9 123.6(4) . . ?
O2 C14 C15 120.0(3) . . ?
O2 C14 C13 120.3(4) . . ?
C15 C14 C13 119.7(4) . . ?
C14 O2 Ti1 128.5(2) . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 C19 123.3(4) . . ?
C16 C15 C19 117.8(4) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C24 C19 C20 115.9(4) . . ?
C24 C19 C15 123.1(4) . . ?
C20 C19 C15 120.8(4) . . ?
C19 C20 C21 122.3(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C22 122.1(4) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 115.3(4) . . ?
C23 C22 C25 123.7(4) . . ?
C21 C22 C25 121.0(4) . . ?
C24 C23 C22 122.2(4) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C19 C24 C23 122.3(4) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C30 C25 C26 117.1(4) . . ?
C30 C25 C22 117.9(4) . . ?
C26 C25 C22 124.9(4) . . ?
O3 C26 C27 118.4(3) . . ?
O3 C26 C25 121.8(3) . . ?
C27 C26 C25 119.7(4) . . ?
C26 O3 Ti2 131.8(2) . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 C31 116.3(4) . . ?
C26 C27 C31 123.3(4) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 118.8(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C25 122.9(4) . . ?
C29 C30 H30 118.5 . . ?
C25 C30 H30 118.5 . . ?
C36 C31 C32 119.3(4) . . ?
C36 C31 C27 116.8(4) . . ?
C32 C31 C27 123.8(4) . . ?
O4 C32 C31 119.7(4) . . ?
O4 C32 C33 120.6(4) . . ?
C31 C32 C33 119.6(4) . . ?
C32 O4 Ti2 128.1(2) . . ?
C34 C33 C32 117.9(4) . . ?
C34 C33 C37 119.4(4) . . ?
C32 C33 C37 122.6(4) . . ?
C35 C34 C33 122.4(4) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C42 C37 C38 117.9(4) . . ?
C42 C37 C33 122.0(4) . . ?
C38 C37 C33 120.0(5) . . ?
C39 C38 C37 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 119.9(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 119.6(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.7(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 120.1(5) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C48 C43 C44 117.9(4) . . ?
C48 C43 C49 121.7(4) . . ?
C44 C43 C49 120.3(4) . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.3(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C43 C48 C47 121.3(4) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C54 C49 C50 118.3(4) . . ?
C54 C49 C43 120.1(4) . . ?
C50 C49 C43 121.6(4) . . ?
O5 C50 C49 120.6(3) . . ?
O5 C50 C51 119.2(4) . . ?
C49 C50 C51 120.2(4) . . ?
C50 O5 Ti1 129.2(2) . . ?
C52 C51 C50 118.9(4) . . ?
C52 C51 C55 119.5(4) . . ?
C50 C51 C55 121.2(4) . . ?
C51 C52 C53 121.3(4) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 119.0(4) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C49 122.0(4) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
C60 C55 C56 119.6(4) . . ?
C60 C55 C51 116.7(4) . . ?
C56 C55 C51 123.7(4) . . ?
O6 C56 C55 118.5(4) . . ?
O6 C56 C57 121.6(3) . . ?
C55 C56 C57 119.9(4) . . ?
C56 O6 Ti1 127.2(2) . . ?
C58 C57 C56 116.6(4) . . ?
C58 C57 C61 119.0(4) . . ?
C56 C57 C61 124.4(4) . . ?
C59 C58 C57 123.2(4) . . ?
C59 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
C60 C59 C58 119.0(4) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C59 C60 C55 120.9(4) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C62 C61 C66 115.5(4) . . ?
C62 C61 C57 124.1(4) . . ?
C66 C61 C57 120.3(4) . . ?
C61 C62 C63 121.6(4) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 122.4(4) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 H63 118.8 . . ?
C65 C64 C63 116.0(4) . . ?
C65 C64 C67 121.3(4) . . ?
C63 C64 C67 122.6(4) . . ?
C64 C65 C66 121.5(5) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 123.1(5) . . ?
C65 C66 H66 118.5 . . ?
C61 C66 H66 118.5 . . ?
C72 C67 C68 117.7(4) . . ?
C72 C67 C64 118.4(4) . . ?
C68 C67 C64 123.9(4) . . ?
O7 C68 C69 119.3(4) . . ?
O7 C68 C67 120.4(4) . . ?
C69 C68 C67 120.3(4) . . ?
C68 O7 Ti2 127.1(2) . . ?
C68 C69 C70 118.9(4) . . ?
C68 C69 C73 122.8(4) . . ?
C70 C69 C73 118.3(4) . . ?
C71 C70 C69 121.7(4) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C70 C71 C72 119.0(4) . . ?
C70 C71 H71 120.5 . . ?
C72 C71 H71 120.5 . . ?
C71 C72 C67 121.8(4) . . ?
C71 C72 H72 119.1 . . ?
C67 C72 H72 119.1 . . ?
C78 C73 C74 119.4(4) . . ?
C78 C73 C69 118.4(4) . . ?
C74 C73 C69 122.0(4) . . ?
O8 C74 C73 119.7(4) . . ?
O8 C74 C75 120.2(4) . . ?
C73 C74 C75 120.0(4) . . ?
C74 O8 Ti2 130.3(2) . . ?
C76 C75 C74 118.0(4) . . ?
C76 C75 C79 119.2(4) . . ?
C74 C75 C79 122.7(4) . . ?
C77 C76 C75 122.1(4) . . ?
C77 C76 H76 118.9 . . ?
C75 C76 H76 118.9 . . ?
C76 C77 C78 119.2(4) . . ?
C76 C77 H77 120.4 . . ?
C78 C77 H77 120.4 . . ?
C77 C78 C73 121.0(4) . . ?
C77 C78 H78 119.5 . . ?
C73 C78 H78 119.5 . . ?
C80 C79 C84 117.3(4) . . ?
C80 C79 C75 121.6(4) . . ?
C84 C79 C75 120.8(4) . . ?
C81 C80 C79 120.2(5) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C82 C81 C80 121.3(5) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C81 C82 C83 119.3(5) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C84 C83 C82 119.7(5) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C79 122.1(5) . . ?
C83 C84 H84 119.0 . . ?
C79 C84 H84 119.0 . . ?
C91 N1 C85 115.6(4) . . ?
C91 N1 Ti1 126.8(3) . . ?
C85 N1 Ti1 117.7(3) . . ?
C86 C85 N1 123.7(4) . . ?
C86 C85 H85 118.1 . . ?
N1 C85 H85 118.1 . . ?
C85 C86 C87 119.0(4) . . ?
C85 C86 H86 120.5 . . ?
C87 C86 H86 120.5 . . ?
C88 C87 C86 119.4(5) . . ?
C88 C87 H87 120.3 . . ?
C86 C87 H87 120.3 . . ?
C87 C88 C91 118.2(4) . . ?
C87 C88 C89 134.4(5) . . ?
C91 C88 C89 107.4(4) . . ?
C88 C89 C90 104.9(4) . . ?
C88 C89 H89A 110.8 . . ?
C90 C89 H89A 110.8 . . ?
C88 C89 H89B 110.8 . . ?
C90 C89 H89B 110.8 . . ?
H89A C89 H89B 108.9 . . ?
N2 C90 C89 105.0(4) . . ?
N2 C90 H90A 110.8 . . ?
C89 C90 H90A 110.8 . . ?
N2 C90 H90B 110.8 . . ?
C89 C90 H90B 110.8 . . ?
H90A C90 H90B 108.8 . . ?
C91 N2 C90 112.4(4) . . ?
C91 N2 H2A 123.8 . . ?
C90 N2 H2A 123.8 . . ?
N1 C91 N2 125.7(4) . . ?
N1 C91 C88 124.0(4) . . ?
N2 C91 C88 110.3(4) . . ?
C98 N3 C92 115.7(4) . . ?
C98 N3 Ti1 125.7(3) . . ?
C92 N3 Ti1 118.1(3) . . ?
C93 C92 N3 123.9(4) . . ?
C93 C92 H92 118.0 . . ?
N3 C92 H92 118.0 . . ?
C92 C93 C94 119.1(5) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 H93 120.4 . . ?
C95 C94 C93 118.7(5) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C94 C95 C98 118.5(4) . . ?
C94 C95 C96 133.2(5) . . ?
C98 C95 C96 108.3(4) . . ?
C95 C96 C97 103.4(4) . . ?
C95 C96 H96A 111.1 . . ?
C97 C96 H96A 111.1 . . ?
C95 C96 H96B 111.1 . . ?
C97 C96 H96B 111.1 . . ?
H96A C96 H96B 109.0 . . ?
N4 C97 C96 105.0(4) . . ?
N4 C97 H97A 110.7 . . ?
C96 C97 H97A 110.7 . . ?
N4 C97 H97B 110.7 . . ?
C96 C97 H97B 110.7 . . ?
H97A C97 H97B 108.8 . . ?
C98 N4 C97 111.9(4) . . ?
C98 N4 H4A 124.0 . . ?
C97 N4 H4A 124.0 . . ?
N3 C98 N4 125.3(4) . . ?
N3 C98 C95 124.0(4) . . ?
N4 C98 C95 110.7(4) . . ?
C105 N5 C99 116.2(4) . . ?
C105 N5 Ti2 124.6(3) . . ?
C99 N5 Ti2 119.1(3) . . ?
C100 C99 N5 123.2(5) . . ?
C100 C99 H99 118.4 . . ?
N5 C99 H99 118.4 . . ?
C99 C100 C101 118.7(5) . . ?
C99 C100 H100 120.6 . . ?
C101 C100 H100 120.6 . . ?
C102 C101 C100 120.6(5) . . ?
C102 C101 H101 119.7 . . ?
C100 C101 H101 119.7 . . ?
C101 C102 C105 118.1(5) . . ?
C101 C102 C103 135.4(5) . . ?
C105 C102 C103 106.5(4) . . ?
C102 C103 C104 105.2(4) . . ?
C102 C103 H10A 110.7 . . ?
C104 C103 H10A 110.7 . . ?
C102 C103 H10B 110.7 . . ?
C104 C103 H10B 110.7 . . ?
H10A C103 H10B 108.8 . . ?
N6 C104 C103 103.1(4) . . ?
N6 C104 H10C 111.1 . . ?
C103 C104 H10C 111.1 . . ?
N6 C104 H10D 111.1 . . ?
C103 C104 H10D 111.1 . . ?
H10C C104 H10D 109.1 . . ?
C105 N6 C104 112.5(4) . . ?
C105 N6 H6A 123.8 . . ?
C104 N6 H6A 123.8 . . ?
N6 C105 N5 125.2(4) . . ?
N6 C105 C102 111.6(5) . . ?
N5 C105 C102 123.2(4) . . ?
C112 N7 C106 114.8(4) . . ?
C112 N7 Ti2 127.3(3) . . ?
C106 N7 Ti2 117.9(3) . . ?
C107 C106 N7 124.2(4) . . ?
C107 C106 H106 117.9 . . ?
N7 C106 H106 117.9 . . ?
C106 C107 C108 119.3(4) . . ?
C106 C107 H107 120.3 . . ?
C108 C107 H107 120.3 . . ?
C109 C108 C107 118.5(5) . . ?
C109 C108 H108 120.8 . . ?
C107 C108 H108 120.8 . . ?
C108 C109 C112 119.3(4) . . ?
C108 C109 C110 133.3(5) . . ?
C112 C109 C110 107.4(4) . . ?
C111 C110 C109 104.0(4) . . ?
C111 C110 H11A 111.0 . . ?
C109 C110 H11A 111.0 . . ?
C111 C110 H11B 111.0 . . ?
C109 C110 H11B 111.0 . . ?
H11A C110 H11B 109.0 . . ?
N8 C111 C110 105.1(4) . . ?
N8 C111 H11C 110.7 . . ?
C110 C111 H11C 110.7 . . ?
N8 C111 H11D 110.7 . . ?
C110 C111 H11D 110.7 . . ?
H11C C111 H11D 108.8 . . ?
C112 N8 C111 112.1(4) . . ?
C112 N8 H8 124.0 . . ?
C111 N8 H8 124.0 . . ?
N8 C112 N7 125.4(4) . . ?
N8 C112 C109 110.7(4) . . ?
N7 C112 C109 123.9(4) . . ?
C114 C113 C118 117.2(7) . . ?
C114 C113 C119 120.8(7) . . ?
C118 C113 C119 122.0(6) . . ?
C115 C114 C113 121.4(6) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C116 C115 C114 120.4(6) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C117 120.1(7) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 C118 120.1(7) . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 C113 120.9(6) . . ?
C117 C118 H118 119.6 . . ?
C113 C118 H118 119.6 . . ?
C113 C119 H11E 109.5 . . ?
C113 C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C113 C119 H11G 109.5 . . ?
H11E C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.076

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e3520a_a
_audit_block_doi                 10.5517/ccdc.csd.cc1zdk42
_database_code_depnum_ccdc_archive 'CCDC 1829314'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H42 N2 O4 Ti, C4 H10 O'
_chemical_formula_sum            'C62 H52 N2 O5 Ti'
_chemical_formula_weight         952.95

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6088(5)
_cell_length_b                   12.5943(4)
_cell_length_c                   17.0245(6)
_cell_angle_alpha                83.344(2)
_cell_angle_beta                 80.188(2)
_cell_angle_gamma                88.761(2)
_cell_volume                     2436.12(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    100000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106848
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.222
_diffrn_reflns_theta_max         27.625
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             10538
_reflns_number_gt                8940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+1.5034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10538
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.29645(2) 0.71623(2) 0.72852(2) 0.01614(7) Uani 1 1 d . . . . .
C1 C 0.23621(14) 0.82639(13) 0.49393(8) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.35587(15) 0.80850(15) 0.47960(10) 0.0335(4) Uani 1 1 d . . . . .
H2 H 0.3860 0.7405 0.4966 0.040 Uiso 1 1 calc R U . . .
C3 C 0.43200(18) 0.88873(17) 0.44079(12) 0.0475(5) Uani 1 1 d . . . . .
H3 H 0.5137 0.8752 0.4311 0.057 Uiso 1 1 calc R U . . .
C4 C 0.38982(19) 0.98820(17) 0.41619(12) 0.0509(5) Uani 1 1 d . . . . .
H4 H 0.4423 1.0431 0.3900 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2718(2) 1.00719(16) 0.42977(12) 0.0462(5) Uani 1 1 d . . . . .
H5 H 0.2424 1.0754 0.4127 0.055 Uiso 1 1 calc R U . . .
C6 C 0.19504(16) 0.92720(14) 0.46828(10) 0.0347(4) Uani 1 1 d . . . . .
H6 H 0.1134 0.9412 0.4773 0.042 Uiso 1 1 calc R U . . .
C7 C 0.15242(13) 0.74071(12) 0.53314(8) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.17443(12) 0.66811(12) 0.59846(8) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.27376(8) 0.67576(8) 0.62873(5) 0.0185(2) Uani 1 1 d . . . . .
C9 C 0.09325(13) 0.58684(12) 0.63196(8) 0.0215(3) Uani 1 1 d . . . . .
C10 C -0.00871(13) 0.58045(14) 0.59995(9) 0.0285(3) Uani 1 1 d . . . . .
H10 H -0.0633 0.5252 0.6219 0.034 Uiso 1 1 calc R U . . .
C11 C -0.03257(14) 0.65223(15) 0.53712(10) 0.0333(4) Uani 1 1 d . . . . .
H11 H -0.1034 0.6476 0.5168 0.040 Uiso 1 1 calc R U . . .
C12 C 0.04790(14) 0.73075(14) 0.50425(9) 0.0300(4) Uani 1 1 d . . . . .
H12 H 0.0319 0.7797 0.4606 0.036 Uiso 1 1 calc R U . . .
C13 C 0.11377(13) 0.50304(12) 0.69746(8) 0.0225(3) Uani 1 1 d . . . . .
C14 C 0.14428(12) 0.52693(12) 0.77017(8) 0.0199(3) Uani 1 1 d . . . . .
O2 O 0.16825(8) 0.62822(8) 0.78009(6) 0.0195(2) Uani 1 1 d . . . . .
C15 C 0.15197(13) 0.44322(12) 0.83228(9) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.13214(15) 0.33888(13) 0.81860(10) 0.0313(4) Uani 1 1 d . . . . .
H16 H 0.1364 0.2825 0.8602 0.038 Uiso 1 1 calc R U . . .
C17 C 0.10646(17) 0.31487(14) 0.74659(10) 0.0360(4) Uani 1 1 d . . . . .
H17 H 0.0956 0.2427 0.7382 0.043 Uiso 1 1 calc R U . . .
C18 C 0.09660(15) 0.39677(13) 0.68668(10) 0.0311(4) Uani 1 1 d . . . . .
H18 H 0.0778 0.3804 0.6373 0.037 Uiso 1 1 calc R U . . .
C19 C 0.18006(13) 0.46176(12) 0.91151(9) 0.0247(3) Uani 1 1 d . . . . .
C20 C 0.25122(15) 0.38942(14) 0.95009(10) 0.0326(4) Uani 1 1 d . . . . .
H20 H 0.2875 0.3324 0.9231 0.039 Uiso 1 1 calc R U . . .
C21 C 0.26933(17) 0.39992(16) 1.02698(11) 0.0420(5) Uani 1 1 d . . . . .
H21 H 0.3184 0.3505 1.0522 0.050 Uiso 1 1 calc R U . . .
C22 C 0.21666(18) 0.48161(17) 1.06728(11) 0.0434(5) Uani 1 1 d . . . . .
H22 H 0.2276 0.4876 1.1206 0.052 Uiso 1 1 calc R U . . .
C23 C 0.14771(16) 0.55496(16) 1.02943(10) 0.0381(4) Uani 1 1 d . . . . .
H23 H 0.1122 0.6122 1.0566 0.046 Uiso 1 1 calc R U . . .
C24 C 0.13019(14) 0.54528(13) 0.95199(9) 0.0286(3) Uani 1 1 d . . . . .
H24 H 0.0834 0.5965 0.9264 0.034 Uiso 1 1 calc R U . . .
C25 C 0.11663(13) 0.92491(13) 0.88758(8) 0.0237(3) Uani 1 1 d . . . . .
C26 C 0.08604(14) 0.82352(13) 0.92626(9) 0.0267(3) Uani 1 1 d . . . . .
H26 H 0.1455 0.7721 0.9334 0.032 Uiso 1 1 calc R U . . .
C27 C -0.02990(14) 0.79647(15) 0.95455(10) 0.0319(4) Uani 1 1 d . . . . .
H27 H -0.0490 0.7268 0.9809 0.038 Uiso 1 1 calc R U . . .
C28 C -0.11788(15) 0.87000(16) 0.94478(10) 0.0359(4) Uani 1 1 d . . . . .
H28 H -0.1973 0.8513 0.9643 0.043 Uiso 1 1 calc R U . . .
C29 C -0.08945(16) 0.97051(16) 0.90654(11) 0.0404(4) Uani 1 1 d . . . . .
H29 H -0.1495 1.0214 0.8995 0.049 Uiso 1 1 calc R U . . .
C30 C 0.02612(15) 0.99791(15) 0.87832(10) 0.0339(4) Uani 1 1 d . . . . .
H30 H 0.0444 1.0678 0.8521 0.041 Uiso 1 1 calc R U . . .
C31 C 0.24042(13) 0.95732(12) 0.85886(8) 0.0231(3) Uani 1 1 d . . . . .
C32 C 0.32823(13) 0.88656(12) 0.82755(8) 0.0202(3) Uani 1 1 d . . . . .
O3 O 0.30109(8) 0.78459(8) 0.82126(5) 0.0195(2) Uani 1 1 d . . . . .
C33 C 0.44435(13) 0.92240(12) 0.80249(8) 0.0228(3) Uani 1 1 d . . . . .
C34 C 0.47030(15) 1.02900(13) 0.80624(10) 0.0308(4) Uani 1 1 d . . . . .
H34 H 0.5481 1.0539 0.7887 0.037 Uiso 1 1 calc R U . . .
C35 C 0.38445(16) 1.09890(14) 0.83516(11) 0.0359(4) Uani 1 1 d . . . . .
H35 H 0.4028 1.1717 0.8366 0.043 Uiso 1 1 calc R U . . .
C36 C 0.27213(15) 1.06256(13) 0.86195(10) 0.0313(4) Uani 1 1 d . . . . .
H36 H 0.2143 1.1109 0.8832 0.038 Uiso 1 1 calc R U . . .
C37 C 0.54251(13) 0.84937(12) 0.77679(8) 0.0220(3) Uani 1 1 d . . . . .
C38 C 0.54103(12) 0.78196(12) 0.71633(8) 0.0196(3) Uani 1 1 d . . . . .
O4 O 0.44439(8) 0.77655(8) 0.68260(5) 0.0189(2) Uani 1 1 d . . . . .
C39 C 0.64036(13) 0.72089(12) 0.69057(8) 0.0220(3) Uani 1 1 d . . . . .
C40 C 0.73842(13) 0.72547(14) 0.72734(9) 0.0281(3) Uani 1 1 d . . . . .
H40 H 0.8053 0.6837 0.7106 0.034 Uiso 1 1 calc R U . . .
C41 C 0.73991(14) 0.78965(15) 0.78769(10) 0.0318(4) Uani 1 1 d . . . . .
H41 H 0.8069 0.7911 0.8128 0.038 Uiso 1 1 calc R U . . .
C42 C 0.64353(14) 0.85158(14) 0.81128(9) 0.0285(3) Uani 1 1 d . . . . .
H42 H 0.6458 0.8968 0.8519 0.034 Uiso 1 1 calc R U . . .
C43 C 0.64434(12) 0.65200(13) 0.62495(9) 0.0229(3) Uani 1 1 d . . . . .
C44 C 0.68891(13) 0.54881(13) 0.63321(10) 0.0283(3) Uani 1 1 d . . . . .
H44 H 0.7138 0.5216 0.6820 0.034 Uiso 1 1 calc R U . . .
C45 C 0.69755(15) 0.48493(15) 0.57131(11) 0.0362(4) Uani 1 1 d . . . . .
H45 H 0.7284 0.4146 0.5778 0.043 Uiso 1 1 calc R U . . .
C46 C 0.66157(16) 0.52335(17) 0.50070(12) 0.0428(5) Uani 1 1 d . . . . .
H46 H 0.6669 0.4796 0.4584 0.051 Uiso 1 1 calc R U . . .
C47 C 0.61755(17) 0.62586(17) 0.49143(11) 0.0448(5) Uani 1 1 d . . . . .
H47 H 0.5934 0.6528 0.4423 0.054 Uiso 1 1 calc R U . . .
C48 C 0.60831(15) 0.68979(15) 0.55309(10) 0.0330(4) Uani 1 1 d . . . . .
H48 H 0.5771 0.7600 0.5462 0.040 Uiso 1 1 calc R U . . .
N1 N 0.19224(11) 0.85714(10) 0.69456(7) 0.0225(3) Uani 1 1 d . . . . .
C49 C 0.07535(14) 0.85288(14) 0.70609(10) 0.0294(3) Uani 1 1 d . . . . .
H49 H 0.0377 0.7873 0.7282 0.035 Uiso 1 1 calc R U . . .
C50 C 0.00754(17) 0.94046(16) 0.68691(11) 0.0391(4) Uani 1 1 d . . . . .
H50 H -0.0752 0.9349 0.6947 0.047 Uiso 1 1 calc R U . . .
C51 C 0.06228(19) 1.03593(16) 0.65629(11) 0.0435(5) Uani 1 1 d . . . . .
H51 H 0.0176 1.0977 0.6437 0.052 Uiso 1 1 calc R U . . .
C52 C 0.18177(18) 1.04098(15) 0.64420(11) 0.0398(4) Uani 1 1 d . . . . .
H52 H 0.2209 1.1062 0.6230 0.048 Uiso 1 1 calc R U . . .
C53 C 0.24460(15) 0.95008(13) 0.66326(9) 0.0297(3) Uani 1 1 d . . . . .
H53 H 0.3276 0.9535 0.6539 0.036 Uiso 1 1 calc R U . . .
N2 N 0.39988(10) 0.57571(10) 0.76333(7) 0.0227(3) Uani 1 1 d . . . . .
C54 C 0.44945(14) 0.56941(14) 0.82920(10) 0.0305(4) Uani 1 1 d . . . . .
H54 H 0.4422 0.6282 0.8600 0.037 Uiso 1 1 calc R U . . .
C55 C 0.51092(15) 0.47988(16) 0.85378(11) 0.0407(5) Uani 1 1 d . . . . .
H55 H 0.5467 0.4780 0.9001 0.049 Uiso 1 1 calc R U . . .
C56 C 0.51979(15) 0.39345(16) 0.81031(12) 0.0413(5) Uani 1 1 d . . . . .
H56 H 0.5604 0.3308 0.8268 0.050 Uiso 1 1 calc R U . . .
C57 C 0.46914(15) 0.39944(15) 0.74314(12) 0.0376(4) Uani 1 1 d . . . . .
H57 H 0.4742 0.3409 0.7122 0.045 Uiso 1 1 calc R U . . .
C58 C 0.41056(14) 0.49160(13) 0.72082(10) 0.0286(3) Uani 1 1 d . . . . .
H58 H 0.3765 0.4957 0.6736 0.034 Uiso 1 1 calc R U . . .
C59 C 0.5712(3) 0.1600(4) 0.98403(16) 0.1218(16) Uani 1 1 d . . . . .
H59A H 0.5056 0.1916 0.9601 0.183 Uiso 1 1 calc R U . . .
H59B H 0.5638 0.1770 1.0394 0.183 Uiso 1 1 calc R U . . .
H59C H 0.5707 0.0822 0.9838 0.183 Uiso 1 1 calc R U . . .
C60 C 0.6790(2) 0.2025(2) 0.93836(13) 0.0602(6) Uani 1 1 d . . . . .
H60A H 0.6830 0.2798 0.9435 0.072 Uiso 1 1 calc R U . . .
H60B H 0.7453 0.1668 0.9604 0.072 Uiso 1 1 calc R U . . .
O5 O 0.68928(11) 0.18797(11) 0.85675(8) 0.0424(3) Uani 1 1 d . . . . .
C61 C 0.78801(19) 0.2360(2) 0.80790(15) 0.0607(6) Uani 1 1 d . . . . .
H61A H 0.8597 0.2052 0.8257 0.073 Uiso 1 1 calc R U . . .
H61B H 0.7871 0.3137 0.8125 0.073 Uiso 1 1 calc R U . . .
C62 C 0.7886(3) 0.2181(3) 0.72347(16) 0.0824(9) Uani 1 1 d . . . . .
H62A H 0.7940 0.1413 0.7187 0.124 Uiso 1 1 calc R U . . .
H62B H 0.8558 0.2547 0.6892 0.124 Uiso 1 1 calc R U . . .
H62C H 0.7162 0.2465 0.7067 0.124 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8905(9) . ?
Ti1 O3 1.8929(10) . ?
Ti1 O4 1.8971(10) . ?
Ti1 O2 1.9012(10) . ?
Ti1 N2 2.1982(13) . ?
Ti1 N1 2.2034(13) . ?
C1 C2 1.387(2) . ?
C1 C6 1.396(2) . ?
C1 C7 1.488(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(2) . ?
C7 C8 1.410(2) . ?
C8 O1 1.3503(16) . ?
C8 C9 1.409(2) . ?
C9 C10 1.392(2) . ?
C9 C13 1.490(2) . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.395(2) . ?
C13 C14 1.410(2) . ?
C14 O2 1.3472(17) . ?
C14 C15 1.417(2) . ?
C15 C16 1.392(2) . ?
C15 C19 1.486(2) . ?
C16 C17 1.378(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.386(2) . ?
C19 C20 1.399(2) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 C30 1.398(2) . ?
C25 C31 1.487(2) . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(2) . ?
C31 C32 1.415(2) . ?
C32 O3 1.3494(18) . ?
C32 C33 1.410(2) . ?
C33 C34 1.393(2) . ?
C33 C37 1.488(2) . ?
C34 C35 1.381(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.400(2) . ?
C37 C38 1.411(2) . ?
C38 O4 1.3510(16) . ?
C38 C39 1.407(2) . ?
C39 C40 1.395(2) . ?
C39 C43 1.486(2) . ?
C40 C41 1.381(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.389(2) . ?
C43 C44 1.389(2) . ?
C44 C45 1.387(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N1 C49 1.339(2) . ?
N1 C53 1.341(2) . ?
C49 C50 1.382(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.369(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
N2 C54 1.3388(19) . ?
N2 C58 1.343(2) . ?
C54 C55 1.383(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.435(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O5 1.407(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O5 C61 1.400(3) . ?
C61 C62 1.479(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
O1 Ti1 O3 167.22(4) . . ?
O1 Ti1 O4 91.60(4) . . ?
O3 Ti1 O4 89.02(4) . . ?
O1 Ti1 O2 89.27(4) . . ?
O3 Ti1 O2 92.94(4) . . ?
O4 Ti1 O2 167.19(5) . . ?
O1 Ti1 N2 96.70(5) . . ?
O3 Ti1 N2 96.06(5) . . ?
O4 Ti1 N2 84.02(4) . . ?
O2 Ti1 N2 83.18(4) . . ?
O1 Ti1 N1 83.65(4) . . ?
O3 Ti1 N1 83.59(4) . . ?
O4 Ti1 N1 96.19(5) . . ?
O2 Ti1 N1 96.61(5) . . ?
N2 Ti1 N1 179.58(5) . . ?
C2 C1 C6 118.08(15) . . ?
C2 C1 C7 121.79(15) . . ?
C6 C1 C7 120.10(15) . . ?
C1 C2 C3 120.72(17) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.44(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.60(18) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.29(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.88(18) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 118.29(14) . . ?
C12 C7 C1 119.17(13) . . ?
C8 C7 C1 122.54(13) . . ?
O1 C8 C9 119.77(12) . . ?
O1 C8 C7 120.13(13) . . ?
C9 C8 C7 120.09(13) . . ?
C8 O1 Ti1 130.21(8) . . ?
C10 C9 C8 118.86(14) . . ?
C10 C9 C13 117.84(13) . . ?
C8 C9 C13 123.21(13) . . ?
C11 C10 C9 121.70(15) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 118.99(15) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C7 122.04(15) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C18 C13 C14 119.33(14) . . ?
C18 C13 C9 117.57(13) . . ?
C14 C13 C9 123.03(13) . . ?
O2 C14 C13 120.39(13) . . ?
O2 C14 C15 120.08(13) . . ?
C13 C14 C15 119.51(13) . . ?
C14 O2 Ti1 129.25(9) . . ?
C16 C15 C14 118.59(14) . . ?
C16 C15 C19 118.43(14) . . ?
C14 C15 C19 122.98(13) . . ?
C17 C16 C15 122.02(15) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 119.31(15) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 121.17(15) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 118.13(15) . . ?
C24 C19 C15 121.60(14) . . ?
C20 C19 C15 120.09(15) . . ?
C21 C20 C19 120.81(18) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.41(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.48(17) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.28(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.86(16) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C30 117.48(15) . . ?
C26 C25 C31 122.19(14) . . ?
C30 C25 C31 120.30(15) . . ?
C27 C26 C25 120.98(15) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.51(17) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.38(16) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.31(17) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 121.33(17) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 117.95(14) . . ?
C36 C31 C25 118.83(14) . . ?
C32 C31 C25 123.22(13) . . ?
O3 C32 C33 119.71(13) . . ?
O3 C32 C31 120.13(13) . . ?
C33 C32 C31 120.16(13) . . ?
C32 O3 Ti1 129.67(8) . . ?
C34 C33 C32 119.14(14) . . ?
C34 C33 C37 118.13(14) . . ?
C32 C33 C37 122.62(13) . . ?
C35 C34 C33 120.89(15) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.66(15) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 122.15(16) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
C42 C37 C38 118.36(14) . . ?
C42 C37 C33 118.49(13) . . ?
C38 C37 C33 123.07(13) . . ?
O4 C38 C39 119.87(12) . . ?
O4 C38 C37 119.96(13) . . ?
C39 C38 C37 120.17(13) . . ?
C38 O4 Ti1 129.02(8) . . ?
C40 C39 C38 119.12(14) . . ?
C40 C39 C43 118.86(14) . . ?
C38 C39 C43 122.01(13) . . ?
C41 C40 C39 121.13(15) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 119.56(14) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C37 121.62(14) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C48 C43 C44 118.33(14) . . ?
C48 C43 C39 121.37(14) . . ?
C44 C43 C39 120.26(14) . . ?
C45 C44 C43 121.00(16) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 119.99(17) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.71(16) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 120.54(17) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.42(17) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C49 N1 C53 118.39(14) . . ?
C49 N1 Ti1 121.00(11) . . ?
C53 N1 Ti1 120.60(11) . . ?
N1 C49 C50 122.34(16) . . ?
N1 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C51 C50 C49 118.68(17) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 119.36(17) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 119.12(18) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
N1 C53 C52 122.10(16) . . ?
N1 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C54 N2 C58 118.14(14) . . ?
C54 N2 Ti1 121.19(11) . . ?
C58 N2 Ti1 120.61(10) . . ?
N2 C54 C55 122.00(17) . . ?
N2 C54 H54 119.0 . . ?
C55 C54 H54 119.0 . . ?
C56 C55 C54 119.30(17) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C57 C56 C55 118.89(16) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 119.18(18) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
N2 C58 C57 122.47(16) . . ?
N2 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O5 C60 C59 111.7(2) . . ?
O5 C60 H60A 109.3 . . ?
C59 C60 H60A 109.3 . . ?
O5 C60 H60B 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C61 O5 C60 114.27(18) . . ?
O5 C61 C62 109.7(2) . . ?
O5 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
O5 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.043

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e3478a_a
_audit_block_doi                 10.5517/ccdc.csd.cc1zdk20
_database_code_depnum_ccdc_archive 'CCDC 1829312'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H72 N4 O8 Ti2, 3(C H Cl3)'
_chemical_formula_sum            'C107 H75 Cl9 N4 O8 Ti2'
_chemical_formula_weight         1959.56

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1680(10)
_cell_length_b                   19.081(2)
_cell_length_c                   21.467(2)
_cell_angle_alpha                66.712(3)
_cell_angle_beta                 75.515(3)
_cell_angle_gamma                82.992(3)
_cell_volume                     4795.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.477
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25578
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_v_R_equivalents   0.0440
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.710
_diffrn_reflns_theta_max         30.065
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             25578
_reflns_number_gt                14985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1466P)²+2.9307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25578
_refine_ls_number_parameters     1259
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2628
_refine_ls_wR_factor_gt          0.2384
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.68265(4) 0.71810(3) 0.47978(3) 0.02144(14) Uani 1 1 d . . . . .
Ti2 Ti 0.80431(4) 0.71909(3) 0.86357(3) 0.02508(14) Uani 1 1 d . . . . .
C1 C 0.8000(3) 0.5979(2) 0.3482(2) 0.0426(9) Uani 1 1 d . . . . .
C2 C 0.9033(4) 0.5862(3) 0.3166(3) 0.0634(13) Uani 1 1 d . . . . .
H2 H 0.9428 0.5436 0.3410 0.076 Uiso 1 1 calc R U . . .
C3 C 0.9499(5) 0.6351(5) 0.2504(3) 0.086(2) Uani 1 1 d . . . . .
H3 H 1.0199 0.6253 0.2295 0.104 Uiso 1 1 calc R U . . .
C4 C 0.8933(6) 0.6989(4) 0.2145(3) 0.092(2) Uani 1 1 d . . . . .
H4 H 0.9253 0.7338 0.1699 0.110 Uiso 1 1 calc R U . . .
C5 C 0.7913(5) 0.7106(3) 0.2445(2) 0.0686(14) Uani 1 1 d . . . . .
H5 H 0.7520 0.7531 0.2198 0.082 Uiso 1 1 calc R U . . .
C6 C 0.7448(4) 0.6610(2) 0.3105(2) 0.0470(10) Uani 1 1 d . . . . .
H6 H 0.6739 0.6702 0.3304 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7527(3) 0.5450(2) 0.4189(2) 0.0385(8) Uani 1 1 d . . . . .
C8 C 0.6818(3) 0.56910(18) 0.46813(18) 0.0305(7) Uani 1 1 d . . . . .
O1 O 0.65229(17) 0.64396(11) 0.45052(11) 0.0265(5) Uani 1 1 d . . . . .
C9 C 0.6404(3) 0.51707(18) 0.53544(19) 0.0349(8) Uani 1 1 d . . . . .
C10 C 0.6705(4) 0.4394(2) 0.5520(2) 0.0482(10) Uani 1 1 d . . . . .
H10 H 0.6424 0.4031 0.5969 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7393(4) 0.4153(2) 0.5047(3) 0.0551(12) Uani 1 1 d . . . . .
H11 H 0.7597 0.3629 0.5172 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7789(3) 0.4669(2) 0.4392(3) 0.0511(11) Uani 1 1 d . . . . .
H12 H 0.8255 0.4491 0.4066 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5622(3) 0.53722(18) 0.58904(18) 0.0327(7) Uani 1 1 d . . . . .
C14 C 0.5760(3) 0.59668(17) 0.61007(16) 0.0286(7) Uani 1 1 d . . . . .
O2 O 0.65683(17) 0.64483(11) 0.57292(11) 0.0253(5) Uani 1 1 d . . . . .
C15 C 0.5053(3) 0.60534(19) 0.66825(16) 0.0324(7) Uani 1 1 d . . . . .
C16 C 0.4212(3) 0.5557(2) 0.7014(2) 0.0484(10) Uani 1 1 d . . . . .
H16 H 0.3735 0.5600 0.7411 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4050(4) 0.5010(3) 0.6786(2) 0.0534(11) Uani 1 1 d . . . . .
H17 H 0.3452 0.4698 0.7010 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4751(3) 0.4916(2) 0.6238(2) 0.0438(9) Uani 1 1 d . . . . .
H18 H 0.4642 0.4529 0.6089 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5163(3) 0.66229(18) 0.69785(16) 0.0290(7) Uani 1 1 d . . . . .
C20 C 0.6117(3) 0.6947(2) 0.6866(2) 0.0406(9) Uani 1 1 d . . . . .
H20 H 0.6715 0.6820 0.6572 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6224(3) 0.7446(2) 0.71665(19) 0.0397(9) Uani 1 1 d . . . . .
H21 H 0.6886 0.7669 0.7055 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5397(3) 0.76344(18) 0.76271(16) 0.0278(7) Uani 1 1 d . . . . .
C23 C 0.4445(3) 0.7304(2) 0.7746(2) 0.0422(9) Uani 1 1 d . . . . .
H23 H 0.3853 0.7411 0.8057 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4333(3) 0.6821(2) 0.7424(2) 0.0454(9) Uani 1 1 d . . . . .
H24 H 0.3663 0.6620 0.7513 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5496(3) 0.81823(19) 0.79357(16) 0.0298(7) Uani 1 1 d . . . . .
C26 C 0.6464(3) 0.83310(18) 0.80426(15) 0.0288(7) Uani 1 1 d . . . . .
O7 O 0.73279(17) 0.78868(12) 0.79537(11) 0.0262(5) Uani 1 1 d . . . . .
C27 C 0.6512(3) 0.8935(2) 0.82608(17) 0.0351(8) Uani 1 1 d . . . . .
C28 C 0.5601(3) 0.9332(2) 0.8424(2) 0.0445(9) Uani 1 1 d . . . . .
H28 H 0.5634 0.9731 0.8578 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4648(3) 0.9163(2) 0.8367(2) 0.0488(10) Uani 1 1 d . . . . .
H29 H 0.4024 0.9426 0.8501 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4614(3) 0.8608(2) 0.81141(18) 0.0401(8) Uani 1 1 d . . . . .
H30 H 0.3959 0.8509 0.8058 0.048 Uiso 1 1 calc R U . . .
C31 C 0.7522(3) 0.9196(2) 0.82777(18) 0.0389(8) Uani 1 1 d . . . . .
C32 C 0.8236(3) 0.8709(2) 0.86526(17) 0.0345(8) Uani 1 1 d . . . . .
O8 O 0.80632(19) 0.79554(13) 0.89861(11) 0.0326(5) Uani 1 1 d . . . . .
C33 C 0.9139(3) 0.9015(2) 0.8689(2) 0.0447(9) Uani 1 1 d . . . . .
C34 C 0.9289(4) 0.9804(3) 0.8339(2) 0.0581(12) Uani 1 1 d . . . . .
H34 H 0.9890 1.0015 0.8361 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8599(4) 1.0279(3) 0.7968(2) 0.0601(13) Uani 1 1 d . . . . .
H35 H 0.8725 1.0810 0.7733 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7722(4) 0.9979(2) 0.7940(2) 0.0487(10) Uani 1 1 d . . . . .
H36 H 0.7239 1.0309 0.7686 0.058 Uiso 1 1 calc R U . . .
C37 C 0.9928(3) 0.8530(2) 0.9086(2) 0.0454(10) Uani 1 1 d . . . . .
C38 C 0.9623(3) 0.7960(3) 0.9740(2) 0.0500(10) Uani 1 1 d . . . . .
H38 H 0.8897 0.7866 0.9932 0.060 Uiso 1 1 calc R U . . .
C39 C 1.0343(4) 0.7525(3) 1.0120(3) 0.0600(12) Uani 1 1 d . . . . .
H39 H 1.0108 0.7129 1.0559 0.072 Uiso 1 1 calc R U . . .
C40 C 1.1400(4) 0.7663(3) 0.9865(3) 0.0684(14) Uani 1 1 d . . . . .
H40 H 1.1899 0.7373 1.0127 0.082 Uiso 1 1 calc R U . . .
C41 C 1.1716(4) 0.8233(4) 0.9220(3) 0.0755(17) Uani 1 1 d . . . . .
H41 H 1.2442 0.8335 0.9038 0.091 Uiso 1 1 calc R U . . .
C42 C 1.0994(4) 0.8664(3) 0.8827(3) 0.0650(14) Uani 1 1 d . . . . .
H42 H 1.1232 0.9050 0.8383 0.078 Uiso 1 1 calc R U . . .
C43 C 0.4779(3) 0.84853(18) 0.34618(16) 0.0310(7) Uani 1 1 d . . . . .
C44 C 0.5160(3) 0.7938(2) 0.31779(18) 0.0357(8) Uani 1 1 d . . . . .
H44 H 0.5895 0.7862 0.3039 0.043 Uiso 1 1 calc R U . . .
C45 C 0.4461(3) 0.7502(2) 0.3098(2) 0.0433(9) Uani 1 1 d . . . . .
H45 H 0.4726 0.7123 0.2910 0.052 Uiso 1 1 calc R U . . .
C46 C 0.3395(3) 0.7612(2) 0.3286(2) 0.0483(10) Uani 1 1 d . . . . .
H46 H 0.2923 0.7316 0.3228 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3018(3) 0.8162(2) 0.3562(2) 0.0485(10) Uani 1 1 d . . . . .
H47 H 0.2283 0.8247 0.3688 0.058 Uiso 1 1 calc R U . . .
C48 C 0.3699(3) 0.8590(2) 0.3657(2) 0.0411(9) Uani 1 1 d . . . . .
H48 H 0.3428 0.8957 0.3857 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5510(3) 0.89777(18) 0.35342(16) 0.0314(7) Uani 1 1 d . . . . .
C50 C 0.6450(3) 0.86953(17) 0.37533(15) 0.0274(7) Uani 1 1 d . . . . .
O5 O 0.67297(17) 0.79498(12) 0.39234(11) 0.0260(5) Uani 1 1 d . . . . .
C51 C 0.7118(3) 0.91945(18) 0.38004(16) 0.0299(7) Uani 1 1 d . . . . .
C52 C 0.6804(3) 0.99614(19) 0.36364(19) 0.0398(8) Uani 1 1 d . . . . .
H52 H 0.7245 1.0300 0.3666 0.048 Uiso 1 1 calc R U . . .
C53 C 0.5870(4) 1.0241(2) 0.3432(2) 0.0471(10) Uani 1 1 d . . . . .
H53 H 0.5664 1.0762 0.3331 0.056 Uiso 1 1 calc R U . . .
C54 C 0.5242(3) 0.9750(2) 0.3376(2) 0.0419(9) Uani 1 1 d . . . . .
H54 H 0.4609 0.9944 0.3225 0.050 Uiso 1 1 calc R U . . .
C55 C 0.8140(3) 0.89601(18) 0.39886(17) 0.0313(7) Uani 1 1 d . . . . .
C56 C 0.8277(2) 0.83536(16) 0.46125(15) 0.0230(6) Uani 1 1 d . . . . .
O6 O 0.74710(16) 0.78813(11) 0.50069(10) 0.0232(4) Uani 1 1 d . . . . .
C57 C 0.9250(2) 0.82434(18) 0.48205(16) 0.0260(6) Uani 1 1 d . . . . .
C58 C 1.0073(3) 0.8723(2) 0.43542(18) 0.0358(8) Uani 1 1 d . . . . .
H58 H 1.0728 0.8662 0.4482 0.043 Uiso 1 1 calc R U . . .
C59 C 0.9971(3) 0.9270(2) 0.37303(19) 0.0422(9) Uani 1 1 d . . . . .
H59 H 1.0556 0.9563 0.3421 0.051 Uiso 1 1 calc R U . . .
C60 C 0.9005(3) 0.9396(2) 0.35504(18) 0.0393(8) Uani 1 1 d . . . . .
H60 H 0.8930 0.9786 0.3120 0.047 Uiso 1 1 calc R U . . .
C61 C 0.9423(2) 0.76868(18) 0.55037(16) 0.0258(6) Uani 1 1 d . . . . .
C62 C 0.8605(3) 0.7449(2) 0.60902(17) 0.0328(7) Uani 1 1 d . . . . .
H62 H 0.7913 0.7635 0.6045 0.039 Uiso 1 1 calc R U . . .
C63 C 0.8758(3) 0.6956(2) 0.67323(18) 0.0347(8) Uani 1 1 d . . . . .
H63 H 0.8170 0.6802 0.7113 0.042 Uiso 1 1 calc R U . . .
C64 C 0.9760(3) 0.66746(18) 0.68393(17) 0.0284(7) Uani 1 1 d . . . . .
C65 C 1.0574(3) 0.6926(2) 0.6262(2) 0.0394(8) Uani 1 1 d . . . . .
H65 H 1.1270 0.6764 0.6313 0.047 Uiso 1 1 calc R U . . .
C66 C 1.0419(3) 0.7404(2) 0.56115(19) 0.0385(8) Uani 1 1 d . . . . .
H66 H 1.1005 0.7543 0.5229 0.046 Uiso 1 1 calc R U . . .
C67 C 0.9937(3) 0.60996(19) 0.75202(18) 0.0315(7) Uani 1 1 d . . . . .
C68 C 0.9234(3) 0.59974(18) 0.81646(18) 0.0297(7) Uani 1 1 d . . . . .
O3 O 0.83768(17) 0.64628(12) 0.82069(11) 0.0286(5) Uani 1 1 d . . . . .
C69 C 0.9421(3) 0.53965(19) 0.87819(19) 0.0347(8) Uani 1 1 d . . . . .
C70 C 1.0337(3) 0.4953(2) 0.8739(2) 0.0454(10) Uani 1 1 d . . . . .
H70 H 1.0478 0.4559 0.9150 0.054 Uiso 1 1 calc R U . . .
C71 C 1.1045(4) 0.5067(2) 0.8118(2) 0.0516(11) Uani 1 1 d . . . . .
H71 H 1.1672 0.4764 0.8102 0.062 Uiso 1 1 calc R U . . .
C72 C 1.0831(3) 0.5626(2) 0.7521(2) 0.0447(9) Uani 1 1 d . . . . .
H72 H 1.1312 0.5693 0.7091 0.054 Uiso 1 1 calc R U . . .
C73 C 0.8661(3) 0.5181(2) 0.94615(19) 0.0394(9) Uani 1 1 d . . . . .
C74 C 0.8210(3) 0.5701(2) 0.97742(17) 0.0346(8) Uani 1 1 d . . . . .
O4 O 0.84270(18) 0.64497(13) 0.94399(11) 0.0313(5) Uani 1 1 d . . . . .
C75 C 0.7534(3) 0.5445(2) 1.04497(18) 0.0444(9) Uani 1 1 d . . . . .
C76 C 0.7351(4) 0.4655(3) 1.0786(2) 0.0594(13) Uani 1 1 d . . . . .
H76 H 0.6913 0.4470 1.1239 0.071 Uiso 1 1 calc R U . . .
C77 C 0.7786(4) 0.4143(3) 1.0480(2) 0.0620(14) Uani 1 1 d . . . . .
H77 H 0.7637 0.3616 1.0717 0.074 Uiso 1 1 calc R U . . .
C78 C 0.8436(4) 0.4402(2) 0.9830(2) 0.0519(11) Uani 1 1 d . . . . .
H78 H 0.8741 0.4046 0.9623 0.062 Uiso 1 1 calc R U . . .
C79 C 0.7036(3) 0.5977(3) 1.07927(18) 0.0505(11) Uani 1 1 d . . . . .
C80 C 0.7559(4) 0.6605(3) 1.0734(2) 0.0557(11) Uani 1 1 d . . . . .
H80 H 0.8260 0.6689 1.0469 0.067 Uiso 1 1 calc R U . . .
C81 C 0.7090(5) 0.7104(3) 1.1048(2) 0.0732(15) Uani 1 1 d . . . . .
H81 H 0.7464 0.7529 1.0992 0.088 Uiso 1 1 calc R U . . .
C82 C 0.6076(6) 0.6988(5) 1.1444(3) 0.104(2) Uani 1 1 d . . . . .
H82 H 0.5738 0.7332 1.1657 0.124 Uiso 1 1 calc R U . . .
C83 C 0.5558(5) 0.6343(6) 1.1523(3) 0.106(3) Uani 1 1 d . . . . .
H83 H 0.4869 0.6246 1.1806 0.127 Uiso 1 1 calc R U . . .
C84 C 0.6016(4) 0.5856(4) 1.1206(2) 0.0747(16) Uani 1 1 d . . . . .
H84 H 0.5642 0.5431 1.1265 0.090 Uiso 1 1 calc R U . . .
N1 N 0.5209(2) 0.75494(14) 0.51317(13) 0.0264(6) Uani 1 1 d . . . . .
C85 C 0.5005(3) 0.81262(19) 0.53506(19) 0.0351(8) Uani 1 1 d . . . . .
H85 H 0.5574 0.8399 0.5334 0.042 Uiso 1 1 calc R U . . .
C86 C 0.4003(3) 0.8340(2) 0.5599(2) 0.0448(9) Uani 1 1 d . . . . .
H86 H 0.3883 0.8761 0.5740 0.054 Uiso 1 1 calc R U . . .
C87 C 0.3177(3) 0.7939(2) 0.5641(2) 0.0452(9) Uani 1 1 d . . . . .
H87 H 0.2478 0.8071 0.5820 0.054 Uiso 1 1 calc R U . . .
C88 C 0.3379(3) 0.7344(2) 0.5419(2) 0.0407(8) Uani 1 1 d . . . . .
H88 H 0.2821 0.7057 0.5442 0.049 Uiso 1 1 calc R U . . .
C89 C 0.4401(3) 0.71680(19) 0.51631(17) 0.0298(7) Uani 1 1 d . . . . .
H89 H 0.4537 0.6760 0.5003 0.036 Uiso 1 1 calc R U . . .
N2 N 0.8469(2) 0.68460(16) 0.44761(16) 0.0318(6) Uani 1 1 d . . . . .
C90 C 0.8934(3) 0.6276(2) 0.4919(2) 0.0418(9) Uani 1 1 d . . . . .
H90 H 0.8537 0.6000 0.5371 0.050 Uiso 1 1 calc R U . . .
C91 C 0.9975(4) 0.6074(3) 0.4742(3) 0.0641(14) Uani 1 1 d . . . . .
H91 H 1.0288 0.5662 0.5065 0.077 Uiso 1 1 calc R U . . .
C92 C 1.0558(4) 0.6478(3) 0.4087(3) 0.0631(13) Uani 1 1 d . . . . .
H92 H 1.1274 0.6342 0.3952 0.076 Uiso 1 1 calc R U . . .
C93 C 1.0095(3) 0.7071(3) 0.3638(3) 0.0568(12) Uani 1 1 d . . . . .
H93 H 1.0489 0.7370 0.3192 0.068 Uiso 1 1 calc R U . . .
C94 C 0.9042(3) 0.7232(2) 0.3842(2) 0.0418(9) Uani 1 1 d . . . . .
H94 H 0.8712 0.7632 0.3520 0.050 Uiso 1 1 calc R U . . .
N3 N 0.9630(2) 0.75813(15) 0.80580(13) 0.0268(6) Uani 1 1 d . . . . .
C95 C 0.9790(3) 0.8177(2) 0.74479(18) 0.0358(8) Uani 1 1 d . . . . .
H95 H 0.9199 0.8436 0.7269 0.043 Uiso 1 1 calc R U . . .
C96 C 1.0785(3) 0.8430(2) 0.7067(2) 0.0453(9) Uani 1 1 d . . . . .
H96 H 1.0872 0.8865 0.6643 0.054 Uiso 1 1 calc R U . . .
C97 C 1.1639(3) 0.8044(2) 0.7312(2) 0.0444(9) Uani 1 1 d . . . . .
H97 H 1.2329 0.8200 0.7056 0.053 Uiso 1 1 calc R U . . .
C98 C 1.1484(3) 0.7419(2) 0.7941(2) 0.0407(8) Uani 1 1 d . . . . .
H98 H 1.2065 0.7141 0.8119 0.049 Uiso 1 1 calc R U . . .
C99 C 1.0474(3) 0.7210(2) 0.83001(18) 0.0328(7) Uani 1 1 d . . . . .
H99 H 1.0369 0.6790 0.8734 0.039 Uiso 1 1 calc R U . . .
N4 N 0.6441(2) 0.68122(17) 0.91949(14) 0.0354(7) Uani 1 1 d . . . . .
C100 C 0.5836(3) 0.7167(2) 0.95881(19) 0.0452(9) Uani 1 1 d . . . . .
H100 H 0.6119 0.7570 0.9640 0.054 Uiso 1 1 calc R U . . .
C101 C 0.4807(4) 0.6965(3) 0.9922(2) 0.0646(14) Uani 1 1 d . . . . .
H101 H 0.4389 0.7225 1.0197 0.078 Uiso 1 1 calc R U . . .
C102 C 0.4401(4) 0.6375(4) 0.9846(3) 0.0791(19) Uani 1 1 d . . . . .
H102 H 0.3698 0.6223 1.0069 0.095 Uiso 1 1 calc R U . . .
C103 C 0.5032(4) 0.6007(3) 0.9440(3) 0.0658(14) Uani 1 1 d . . . . .
H103 H 0.4775 0.5600 0.9380 0.079 Uiso 1 1 calc R U . . .
C104 C 0.6040(3) 0.6250(2) 0.9128(2) 0.0469(10) Uani 1 1 d . . . . .
H104 H 0.6473 0.6001 0.8847 0.056 Uiso 1 1 calc R U . . .
C105 C 0.7939(11) 0.9492(6) 0.1235(10) 0.112(6) Uani 0.5 1 d . . P . .
H105 H 0.7938 1.0061 0.1001 0.134 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.7813(3) 0.93216(16) 0.19957(18) 0.0831(8) Uani 0.5 1 d . . P . .
Cl2 Cl 0.6871(6) 0.9184(2) 0.1021(4) 0.199(4) Uani 0.5 1 d . . P . .
Cl3 Cl 0.9110(5) 0.9161(3) 0.0807(3) 0.168(2) Uani 0.5 1 d . . P . .
C106 C 0.7902(4) 0.9549(3) 0.5555(3) 0.0578(11) Uani 1 1 d . . . . .
H106 H 0.8271 0.9081 0.5498 0.069 Uiso 1 1 calc R U . . .
Cl4 Cl 0.79121(12) 0.95073(8) 0.63908(7) 0.0749(4) Uani 1 1 d . . . . .
Cl5 Cl 0.85599(13) 1.03432(10) 0.49143(7) 0.0828(4) Uani 1 1 d . . . . .
Cl6 Cl 0.66238(12) 0.95656(9) 0.54719(8) 0.0797(4) Uani 1 1 d . . . . .
C107 C 0.7134(6) 0.4668(5) 0.7448(4) 0.057(2) Uani 0.5 1 d D . P . .
H107 H 0.6470 0.4904 0.7298 0.069 Uiso 0.5 1 calc R U P . .
Cl7 Cl 0.7126(5) 0.4667(3) 0.8251(2) 0.1409(19) Uani 0.5 1 d D . P . .
Cl8 Cl 0.8234(3) 0.5161(2) 0.68449(18) 0.0978(10) Uani 0.5 1 d D . P . .
Cl9 Cl 0.7299(3) 0.37184(19) 0.7505(2) 0.1023(12) Uani 0.5 1 d D . P . .
C108 C 0.2848(14) 0.8799(10) 0.0936(7) 0.078(9) Uani 0.25 1 d D . P . .
H108 H 0.2677 0.9344 0.0877 0.094 Uiso 0.25 1 calc R U P . .
Cl10 Cl 0.3563(15) 0.8371(9) 0.1559(7) 0.100(5) Uani 0.25 1 d D . P . .
Cl11 Cl 0.3475(9) 0.8737(5) 0.0161(3) 0.098(3) Uani 0.25 1 d D . P . .
Cl12 Cl 0.1718(8) 0.8282(7) 0.1235(7) 0.174(5) Uani 0.25 1 d D . P . .
C109 C 0.3414(15) 0.9083(12) 0.0781(8) 0.095(11) Uani 0.25 1 d D . P . .
H109 H 0.3212 0.9620 0.0737 0.114 Uiso 0.25 1 calc R U P . .
Cl14 Cl 0.2576(12) 0.8712(5) 0.0514(8) 0.159(5) Uani 0.25 1 d D . P . .
Cl15 Cl 0.4517(12) 0.9038(7) 0.0171(4) 0.193(6) Uani 0.25 1 d D . P . .
Cl13 Cl 0.3714(13) 0.8550(9) 0.1552(6) 0.078(4) Uani 0.25 1 d D . P . .
C110 C 0.7825(12) 0.4730(7) 0.7796(7) 0.110(5) Uiso 0.5 1 d D . P . .
H110 H 0.8466 0.4974 0.7782 0.132 Uiso 0.5 1 calc R U P . .
Cl16 Cl 0.7661(6) 0.3776(4) 0.8417(4) 0.187(2) Uiso 0.5 1 d D . P . .
Cl17 Cl 0.7813(7) 0.4654(5) 0.7024(4) 0.206(3) Uiso 0.5 1 d D . P . .
Cl18 Cl 0.6724(5) 0.5183(4) 0.7990(4) 0.169(2) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.877(2) . ?
Ti1 O5 1.894(2) . ?
Ti1 O2 1.906(2) . ?
Ti1 O6 1.910(2) . ?
Ti1 N1 2.194(3) . ?
Ti1 N2 2.198(3) . ?
Ti2 O4 1.889(2) . ?
Ti2 O8 1.893(2) . ?
Ti2 O3 1.905(2) . ?
Ti2 O7 1.908(2) . ?
Ti2 N3 2.194(3) . ?
Ti2 N4 2.198(3) . ?
C1 C6 1.393(6) . ?
C1 C2 1.395(6) . ?
C1 C7 1.476(6) . ?
C2 C3 1.386(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.403(5) . ?
C7 C8 1.409(5) . ?
C8 O1 1.359(4) . ?
C8 C9 1.405(5) . ?
C9 C10 1.411(5) . ?
C9 C13 1.480(5) . ?
C10 C11 1.368(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(5) . ?
C13 C14 1.421(5) . ?
C14 O2 1.359(4) . ?
C14 C15 1.413(5) . ?
C15 C16 1.400(5) . ?
C15 C19 1.495(5) . ?
C16 C17 1.372(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.361(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.384(5) . ?
C19 C20 1.391(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(5) . ?
C22 C25 1.474(5) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.395(5) . ?
C25 C26 1.430(5) . ?
C26 O7 1.354(4) . ?
C26 C27 1.417(5) . ?
C27 C28 1.384(5) . ?
C27 C31 1.489(5) . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.403(6) . ?
C31 C36 1.404(5) . ?
C32 O8 1.349(4) . ?
C32 C33 1.418(5) . ?
C33 C34 1.405(6) . ?
C33 C37 1.499(6) . ?
C34 C35 1.368(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.389(6) . ?
C37 C38 1.390(6) . ?
C38 C39 1.383(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.391(5) . ?
C43 C48 1.391(5) . ?
C43 C49 1.498(5) . ?
C44 C45 1.397(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.396(5) . ?
C49 C50 1.404(5) . ?
C50 O5 1.350(4) . ?
C50 C51 1.420(5) . ?
C51 C52 1.398(5) . ?
C51 C55 1.469(5) . ?
C52 C53 1.384(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.396(5) . ?
C55 C56 1.418(4) . ?
C56 O6 1.355(4) . ?
C56 C57 1.425(4) . ?
C57 C58 1.410(5) . ?
C57 C61 1.486(4) . ?
C58 C59 1.360(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.387(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.393(5) . ?
C61 C66 1.395(5) . ?
C62 C63 1.376(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(5) . ?
C64 C67 1.495(5) . ?
C65 C66 1.383(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.394(5) . ?
C67 C68 1.414(5) . ?
C68 O3 1.356(4) . ?
C68 C69 1.423(5) . ?
C69 C70 1.393(5) . ?
C69 C73 1.481(5) . ?
C70 C71 1.375(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.404(6) . ?
C73 C78 1.409(5) . ?
C74 O4 1.351(4) . ?
C74 C75 1.426(5) . ?
C75 C76 1.411(6) . ?
C75 C79 1.479(6) . ?
C76 C77 1.376(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.374(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.401(6) . ?
C79 C80 1.402(7) . ?
C80 C81 1.378(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.382(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.410(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.360(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
N1 C85 1.333(4) . ?
N1 C89 1.334(4) . ?
C85 C86 1.370(5) . ?
C85 H85 0.9500 . ?
C86 C87 1.369(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.369(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.375(5) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
N2 C90 1.332(5) . ?
N2 C94 1.340(5) . ?
C90 C91 1.378(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.381(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.358(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.381(6) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
N3 C95 1.340(4) . ?
N3 C99 1.347(4) . ?
C95 C96 1.388(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.368(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.391(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.376(5) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
N4 C104 1.322(5) . ?
N4 C100 1.338(5) . ?
C100 C101 1.386(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.384(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.385(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.374(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 Cl1 1.502(19) . ?
C105 Cl3 1.770(16) . ?
C105 Cl2 1.809(13) . ?
C105 H105 1.0000 . ?
C106 Cl6 1.731(5) . ?
C106 Cl5 1.736(5) . ?
C106 Cl4 1.768(5) . ?
C106 H106 1.0000 . ?
C107 Cl7 1.721(9) . ?
C107 Cl9 1.757(9) . ?
C107 Cl8 1.758(9) . ?
C107 H107 1.0000 . ?
C108 Cl11 1.706(14) . ?
C108 Cl10 1.709(16) . ?
C108 Cl12 1.726(17) . ?
C108 H108 1.0000 . ?
C109 Cl13 1.682(16) . ?
C109 Cl14 1.696(16) . ?
C109 Cl15 1.713(17) . ?
C109 H109 1.0000 . ?
C110 Cl18 1.643(14) . ?
C110 Cl17 1.725(14) . ?
C110 Cl16 1.781(13) . ?
C110 H110 1.0000 . ?

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
O1 Ti1 O5 90.02(9) . . ?
O1 Ti1 O2 88.93(9) . . ?
O5 Ti1 O2 166.20(10) . . ?
O1 Ti1 O6 166.41(10) . . ?
O5 Ti1 O6 90.06(9) . . ?
O2 Ti1 O6 94.17(9) . . ?
O1 Ti1 N1 97.99(10) . . ?
O5 Ti1 N1 83.97(9) . . ?
O2 Ti1 N1 82.55(9) . . ?
O6 Ti1 N1 95.54(9) . . ?
O1 Ti1 N2 84.36(10) . . ?
O5 Ti1 N2 96.06(11) . . ?
O2 Ti1 N2 97.52(10) . . ?
O6 Ti1 N2 82.11(9) . . ?
N1 Ti1 N2 177.65(10) . . ?
O4 Ti2 O8 89.74(10) . . ?
O4 Ti2 O3 88.79(10) . . ?
O8 Ti2 O3 166.16(10) . . ?
O4 Ti2 O7 166.46(10) . . ?
O8 Ti2 O7 89.82(10) . . ?
O3 Ti2 O7 94.79(9) . . ?
O4 Ti2 N3 97.00(10) . . ?
O8 Ti2 N3 83.43(10) . . ?
O3 Ti2 N3 83.09(10) . . ?
O7 Ti2 N3 96.39(10) . . ?
O4 Ti2 N4 84.14(10) . . ?
O8 Ti2 N4 96.85(11) . . ?
O3 Ti2 N4 96.69(11) . . ?
O7 Ti2 N4 82.48(10) . . ?
N3 Ti2 N4 178.83(11) . . ?
C6 C1 C2 117.3(4) . . ?
C6 C1 C7 122.2(4) . . ?
C2 C1 C7 120.4(4) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 117.5(4) . . ?
C12 C7 C1 119.4(4) . . ?
C8 C7 C1 123.1(3) . . ?
O1 C8 C9 119.0(3) . . ?
O1 C8 C7 119.7(3) . . ?
C9 C8 C7 121.3(3) . . ?
C8 O1 Ti1 131.04(19) . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 C13 124.6(3) . . ?
C10 C9 C13 117.4(3) . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 122.0(4) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 C9 117.6(3) . . ?
C14 C13 C9 123.3(3) . . ?
O2 C14 C15 121.3(3) . . ?
O2 C14 C13 118.9(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 O2 Ti1 130.81(18) . . ?
C16 C15 C14 117.5(3) . . ?
C16 C15 C19 118.1(3) . . ?
C14 C15 C19 124.4(3) . . ?
C17 C16 C15 122.4(4) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24 C19 C20 115.5(3) . . ?
C24 C19 C15 121.7(3) . . ?
C20 C19 C15 122.6(3) . . ?
C21 C20 C19 122.4(3) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 122.3(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 115.4(3) . . ?
C21 C22 C25 122.7(3) . . ?
C23 C22 C25 121.8(3) . . ?
C24 C23 C22 122.0(3) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C19 C24 C23 122.4(3) . . ?
C19 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C30 C25 C26 116.9(3) . . ?
C30 C25 C22 119.3(3) . . ?
C26 C25 C22 123.7(3) . . ?
O7 C26 C27 119.8(3) . . ?
O7 C26 C25 120.4(3) . . ?
C27 C26 C25 119.8(3) . . ?
C26 O7 Ti2 128.75(19) . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 C31 118.0(3) . . ?
C26 C27 C31 122.4(3) . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 123.2(4) . . ?
C29 C30 H30 118.4 . . ?
C25 C30 H30 118.4 . . ?
C32 C31 C36 119.1(4) . . ?
C32 C31 C27 123.2(3) . . ?
C36 C31 C27 117.5(4) . . ?
O8 C32 C31 120.5(3) . . ?
O8 C32 C33 119.8(4) . . ?
C31 C32 C33 119.7(3) . . ?
C32 O8 Ti2 130.7(2) . . ?
C34 C33 C32 118.2(4) . . ?
C34 C33 C37 119.3(4) . . ?
C32 C33 C37 122.5(4) . . ?
C35 C34 C33 122.3(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.6(4) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C42 C37 C38 117.4(5) . . ?
C42 C37 C33 120.8(4) . . ?
C38 C37 C33 121.6(4) . . ?
C39 C38 C37 122.2(4) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 118.3(5) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C40 C41 C42 121.6(5) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C41 120.2(5) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C48 118.9(3) . . ?
C44 C43 C49 121.1(3) . . ?
C48 C43 C49 120.0(3) . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.1(4) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.8(4) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C54 C49 C50 118.8(3) . . ?
C54 C49 C43 118.4(3) . . ?
C50 C49 C43 122.8(3) . . ?
O5 C50 C49 120.8(3) . . ?
O5 C50 C51 119.1(3) . . ?
C49 C50 C51 120.1(3) . . ?
C50 O5 Ti1 130.15(18) . . ?
C52 C51 C50 118.3(3) . . ?
C52 C51 C55 117.7(3) . . ?
C50 C51 C55 123.9(3) . . ?
C53 C52 C51 121.9(3) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C49 122.0(4) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
C60 C55 C56 118.7(3) . . ?
C60 C55 C51 117.7(3) . . ?
C56 C55 C51 123.5(3) . . ?
O6 C56 C55 119.1(3) . . ?
O6 C56 C57 120.6(3) . . ?
C55 C56 C57 120.3(3) . . ?
C56 O6 Ti1 129.41(18) . . ?
C58 C57 C56 116.9(3) . . ?
C58 C57 C61 119.1(3) . . ?
C56 C57 C61 124.0(3) . . ?
C59 C58 C57 123.1(3) . . ?
C59 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C58 C59 C60 119.3(3) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C59 C60 C55 121.4(3) . . ?
C59 C60 H60 119.3 . . ?
C55 C60 H60 119.3 . . ?
C62 C61 C66 115.5(3) . . ?
C62 C61 C57 121.9(3) . . ?
C66 C61 C57 122.4(3) . . ?
C63 C62 C61 122.6(3) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C62 C63 C64 121.7(3) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C65 C64 C63 115.7(3) . . ?
C65 C64 C67 121.6(3) . . ?
C63 C64 C67 122.6(3) . . ?
C64 C65 C66 122.7(3) . . ?
C64 C65 H65 118.6 . . ?
C66 C65 H65 118.6 . . ?
C65 C66 C61 121.7(3) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C72 C67 C68 118.0(3) . . ?
C72 C67 C64 118.5(3) . . ?
C68 C67 C64 123.5(3) . . ?
O3 C68 C67 121.1(3) . . ?
O3 C68 C69 119.0(3) . . ?
C67 C68 C69 119.9(3) . . ?
C68 O3 Ti2 130.50(19) . . ?
C70 C69 C68 118.4(3) . . ?
C70 C69 C73 117.8(3) . . ?
C68 C69 C73 123.7(3) . . ?
C71 C70 C69 122.0(3) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C72 C71 C70 119.0(4) . . ?
C72 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
C71 C72 C67 122.6(4) . . ?
C71 C72 H72 118.7 . . ?
C67 C72 H72 118.7 . . ?
C74 C73 C78 118.6(4) . . ?
C74 C73 C69 123.6(3) . . ?
C78 C73 C69 117.6(4) . . ?
O4 C74 C73 120.1(3) . . ?
O4 C74 C75 119.3(4) . . ?
C73 C74 C75 120.6(3) . . ?
C74 O4 Ti2 130.8(2) . . ?
C76 C75 C74 117.3(4) . . ?
C76 C75 C79 120.6(4) . . ?
C74 C75 C79 122.1(4) . . ?
C77 C76 C75 122.4(4) . . ?
C77 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
C78 C77 C76 119.4(4) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C77 C78 C73 121.7(5) . . ?
C77 C78 H78 119.2 . . ?
C73 C78 H78 119.2 . . ?
C84 C79 C80 117.3(5) . . ?
C84 C79 C75 120.4(5) . . ?
C80 C79 C75 122.3(4) . . ?
C81 C80 C79 122.2(5) . . ?
C81 C80 H80 118.9 . . ?
C79 C80 H80 118.9 . . ?
C80 C81 C82 119.9(7) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 118.1(7) . . ?
C81 C82 H82 120.9 . . ?
C83 C82 H82 120.9 . . ?
C84 C83 C82 121.9(6) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C83 C84 C79 120.5(7) . . ?
C83 C84 H84 119.8 . . ?
C79 C84 H84 119.8 . . ?
C85 N1 C89 118.1(3) . . ?
C85 N1 Ti1 121.3(2) . . ?
C89 N1 Ti1 120.5(2) . . ?
N1 C85 C86 122.4(3) . . ?
N1 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C87 C86 C85 119.3(3) . . ?
C87 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C88 C87 C86 118.7(3) . . ?
C88 C87 H87 120.7 . . ?
C86 C87 H87 120.7 . . ?
C87 C88 C89 119.1(3) . . ?
C87 C88 H88 120.4 . . ?
C89 C88 H88 120.4 . . ?
N1 C89 C88 122.4(3) . . ?
N1 C89 H89 118.8 . . ?
C88 C89 H89 118.8 . . ?
C90 N2 C94 118.3(3) . . ?
C90 N2 Ti1 120.7(3) . . ?
C94 N2 Ti1 120.9(3) . . ?
N2 C90 C91 122.0(4) . . ?
N2 C90 H90 119.0 . . ?
C91 C90 H90 119.0 . . ?
C90 C91 C92 119.1(5) . . ?
C90 C91 H91 120.4 . . ?
C92 C91 H91 120.4 . . ?
C93 C92 C91 119.2(4) . . ?
C93 C92 H92 120.4 . . ?
C91 C92 H92 120.4 . . ?
C92 C93 C94 118.8(5) . . ?
C92 C93 H93 120.6 . . ?
C94 C93 H93 120.6 . . ?
N2 C94 C93 122.6(4) . . ?
N2 C94 H94 118.7 . . ?
C93 C94 H94 118.7 . . ?
C95 N3 C99 118.2(3) . . ?
C95 N3 Ti2 121.3(2) . . ?
C99 N3 Ti2 120.5(2) . . ?
N3 C95 C96 122.5(3) . . ?
N3 C95 H95 118.7 . . ?
C96 C95 H95 118.7 . . ?
C97 C96 C95 118.9(3) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C96 C97 C98 119.1(4) . . ?
C96 C97 H97 120.5 . . ?
C98 C97 H97 120.5 . . ?
C99 C98 C97 119.0(4) . . ?
C99 C98 H98 120.5 . . ?
C97 C98 H98 120.5 . . ?
N3 C99 C98 122.3(3) . . ?
N3 C99 H99 118.9 . . ?
C98 C99 H99 118.9 . . ?
C104 N4 C100 118.5(4) . . ?
C104 N4 Ti2 120.8(3) . . ?
C100 N4 Ti2 120.6(3) . . ?
N4 C100 C101 122.0(4) . . ?
N4 C100 H100 119.0 . . ?
C101 C100 H100 119.0 . . ?
C102 C101 C100 118.6(5) . . ?
C102 C101 H101 120.7 . . ?
C100 C101 H101 120.7 . . ?
C101 C102 C103 119.2(5) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 H102 120.4 . . ?
C104 C103 C102 118.0(5) . . ?
C104 C103 H103 121.0 . . ?
C102 C103 H103 121.0 . . ?
N4 C104 C103 123.6(5) . . ?
N4 C104 H104 118.2 . . ?
C103 C104 H104 118.2 . . ?
Cl1 C105 Cl3 117.4(9) . . ?
Cl1 C105 Cl2 114.6(10) . . ?
Cl3 C105 Cl2 106.4(8) . . ?
Cl1 C105 H105 105.8 . . ?
Cl3 C105 H105 105.8 . . ?
Cl2 C105 H105 105.8 . . ?
Cl6 C106 Cl5 110.6(3) . . ?
Cl6 C106 Cl4 110.2(3) . . ?
Cl5 C106 Cl4 110.6(3) . . ?
Cl6 C106 H106 108.4 . . ?
Cl5 C106 H106 108.4 . . ?
Cl4 C106 H106 108.4 . . ?
Cl7 C107 Cl9 107.8(5) . . ?
Cl7 C107 Cl8 108.9(6) . . ?
Cl9 C107 Cl8 106.9(4) . . ?
Cl7 C107 H107 111.0 . . ?
Cl9 C107 H107 111.0 . . ?
Cl8 C107 H107 111.0 . . ?
Cl11 C108 Cl10 111.9(11) . . ?
Cl11 C108 Cl12 107.5(10) . . ?
Cl10 C108 Cl12 105.3(10) . . ?
Cl11 C108 H108 110.6 . . ?
Cl10 C108 H108 110.6 . . ?
Cl12 C108 H108 110.6 . . ?
Cl13 C109 Cl14 117.3(12) . . ?
Cl13 C109 Cl15 105.0(12) . . ?
Cl14 C109 Cl15 97.3(10) . . ?
Cl13 C109 H109 112.0 . . ?
Cl14 C109 H109 112.0 . . ?
Cl15 C109 H109 112.0 . . ?
Cl18 C110 Cl17 105.5(9) . . ?
Cl18 C110 Cl16 105.0(9) . . ?
Cl17 C110 Cl16 103.8(8) . . ?
Cl18 C110 H110 113.8 . . ?
Cl17 C110 H110 113.8 . . ?
Cl16 C110 H110 113.8 . . ?

_refine_diff_density_max         1.427
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.104

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e3475a_a
_audit_block_doi                 10.5517/ccdc.csd.cc1zdk1z
_database_code_depnum_ccdc_archive 'CCDC 1829311'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H84 N8 O8 Ti2, C7 H8'
_chemical_formula_sum            'C115 H92 N8 O8 Ti2'
_chemical_formula_weight         1809.76

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8958(6)
_cell_length_b                   19.0728(16)
_cell_length_c                   22.9783(12)
_cell_angle_alpha                105.583(5)
_cell_angle_beta                 94.894(3)
_cell_angle_gamma                98.119(5)
_cell_volume                     4515.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    130000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.244
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135066
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.238
_diffrn_reflns_theta_max         30.181
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             23570
_reflns_number_gt                15567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+2.7449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23570
_refine_ls_number_parameters     1191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.74992(3) 0.32142(2) 0.71060(2) 0.01955(8) Uani 1 1 d . . . . .
Ti2 Ti 0.46685(3) 0.74157(2) 0.81813(2) 0.01829(8) Uani 1 1 d . . . . .
C1 C 1.07160(19) 0.22593(11) 0.76013(10) 0.0262(4) Uani 1 1 d . . . . .
C2 C 1.1088(2) 0.20801(13) 0.81280(10) 0.0326(5) Uani 1 1 d . . . . .
H2 H 1.1435 0.2463 0.8487 0.039 Uiso 1 1 calc R U . . .
C3 C 1.0961(2) 0.13510(14) 0.81391(11) 0.0393(6) Uani 1 1 d . . . . .
H3 H 1.1238 0.1239 0.8502 0.047 Uiso 1 1 calc R U . . .
C4 C 1.0437(2) 0.07893(14) 0.76287(12) 0.0417(6) Uani 1 1 d . . . . .
H4 H 1.0354 0.0289 0.7636 0.050 Uiso 1 1 calc R U . . .
C5 C 1.0032(2) 0.09594(13) 0.71066(12) 0.0425(6) Uani 1 1 d . . . . .
H5 H 0.9659 0.0574 0.6754 0.051 Uiso 1 1 calc R U . . .
C6 C 1.0163(2) 0.16860(12) 0.70906(11) 0.0343(5) Uani 1 1 d . . . . .
H6 H 0.9874 0.1795 0.6728 0.041 Uiso 1 1 calc R U . . .
C7 C 1.1003(2) 0.30251(11) 0.75572(10) 0.0261(4) Uani 1 1 d . . . . .
C8 C 1.02172(19) 0.33094(11) 0.71938(9) 0.0228(4) Uani 1 1 d . . . . .
O1 O 0.90604(13) 0.29342(7) 0.69553(6) 0.0228(3) Uani 1 1 d . . . . .
C9 C 1.06273(19) 0.39822(11) 0.70752(9) 0.0248(4) Uani 1 1 d . . . . .
C10 C 1.1770(2) 0.44004(12) 0.73728(11) 0.0319(5) Uani 1 1 d . . . . .
H10 H 1.2048 0.4862 0.7302 0.038 Uiso 1 1 calc R U . . .
C11 C 1.2505(2) 0.41541(13) 0.77695(12) 0.0375(6) Uani 1 1 d . . . . .
H11 H 1.3261 0.4457 0.7988 0.045 Uiso 1 1 calc R U . . .
C12 C 1.2138(2) 0.34660(13) 0.78464(11) 0.0327(5) Uani 1 1 d . . . . .
H12 H 1.2671 0.3288 0.8102 0.039 Uiso 1 1 calc R U . . .
C13 C 0.99311(19) 0.42315(11) 0.66025(9) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.87139(19) 0.43856(10) 0.66398(8) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.80692(12) 0.41832(7) 0.70639(6) 0.0205(3) Uani 1 1 d . . . . .
C15 C 0.81776(19) 0.47369(10) 0.62349(9) 0.0217(4) Uani 1 1 d . . . . .
C16 C 0.8831(2) 0.48046(12) 0.57469(9) 0.0280(5) Uani 1 1 d . . . . .
H16 H 0.8472 0.5013 0.5455 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9967(2) 0.45822(13) 0.56739(10) 0.0325(5) Uani 1 1 d . . . . .
H17 H 1.0354 0.4605 0.5323 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0543(2) 0.43252(12) 0.61157(10) 0.0297(5) Uani 1 1 d . . . . .
H18 H 1.1361 0.4212 0.6086 0.036 Uiso 1 1 calc R U . . .
C19 C 0.70129(19) 0.50506(10) 0.63109(8) 0.0216(4) Uani 1 1 d . . . . .
C20 C 0.6402(2) 0.52689(16) 0.58497(11) 0.0433(7) Uani 1 1 d . . . . .
H20 H 0.6712 0.5187 0.5467 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5361(3) 0.55996(16) 0.59302(11) 0.0437(7) Uani 1 1 d . . . . .
H21 H 0.4994 0.5755 0.5607 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4827(2) 0.57140(11) 0.64710(9) 0.0234(4) Uani 1 1 d . . . . .
C23 C 0.5426(2) 0.54869(13) 0.69240(10) 0.0336(5) Uani 1 1 d . . . . .
H23 H 0.5095 0.5548 0.7300 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6489(2) 0.51734(13) 0.68493(10) 0.0341(5) Uani 1 1 d . . . . .
H24 H 0.6875 0.5037 0.7179 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3635(2) 0.60014(11) 0.65320(9) 0.0233(4) Uani 1 1 d . . . . .
C26 C 0.32382(19) 0.63177(10) 0.70990(8) 0.0213(4) Uani 1 1 d . . . . .
O3 O 0.40309(12) 0.64860(7) 0.76227(6) 0.0209(3) Uani 1 1 d . . . . .
C27 C 0.20176(19) 0.64631(11) 0.71276(9) 0.0239(4) Uani 1 1 d . . . . .
C28 C 0.1252(2) 0.63835(12) 0.65911(10) 0.0306(5) Uani 1 1 d . . . . .
H28 H 0.0429 0.6491 0.6608 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1673(2) 0.61495(13) 0.60333(10) 0.0332(5) Uani 1 1 d . . . . .
H29 H 0.1169 0.6135 0.5670 0.040 Uiso 1 1 calc R U . . .
C30 C 0.2826(2) 0.59379(12) 0.60071(9) 0.0301(5) Uani 1 1 d . . . . .
H30 H 0.3082 0.5742 0.5620 0.036 Uiso 1 1 calc R U . . .
C31 C 0.14635(19) 0.66629(11) 0.77093(9) 0.0245(4) Uani 1 1 d . . . . .
C32 C 0.19597(19) 0.73052(11) 0.81820(9) 0.0223(4) Uani 1 1 d . . . . .
O4 O 0.30812(12) 0.76981(7) 0.81626(6) 0.0223(3) Uani 1 1 d . . . . .
C33 C 0.12978(19) 0.75351(11) 0.86821(9) 0.0243(4) Uani 1 1 d . . . . .
C34 C 0.0209(2) 0.70749(12) 0.87199(10) 0.0315(5) Uani 1 1 d . . . . .
H34 H -0.0235 0.7217 0.9059 0.038 Uiso 1 1 calc R U . . .
C35 C -0.0233(2) 0.64190(13) 0.82753(11) 0.0363(5) Uani 1 1 d . . . . .
H35 H -0.0954 0.6102 0.8318 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0374(2) 0.62235(12) 0.77676(10) 0.0312(5) Uani 1 1 d . . . . .
H36 H 0.0044 0.5782 0.7453 0.037 Uiso 1 1 calc R U . . .
C37 C 0.16823(19) 0.82576(11) 0.91464(9) 0.0261(4) Uani 1 1 d . . . . .
C38 C 0.2128(2) 0.88857(12) 0.89820(10) 0.0303(5) Uani 1 1 d . . . . .
H38 H 0.2267 0.8845 0.8573 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2373(2) 0.95736(13) 0.94121(12) 0.0405(6) Uani 1 1 d . . . . .
H39 H 0.2675 1.0001 0.9295 0.049 Uiso 1 1 calc R U . . .
C40 C 0.2182(3) 0.96405(15) 1.00082(12) 0.0490(7) Uani 1 1 d . . . . .
H40 H 0.2351 1.0112 1.0301 0.059 Uiso 1 1 calc R U . . .
C41 C 0.1746(3) 0.90242(15) 1.01774(11) 0.0457(6) Uani 1 1 d . . . . .
H41 H 0.1612 0.9070 1.0588 0.055 Uiso 1 1 calc R U . . .
C42 C 0.1498(2) 0.83353(13) 0.97535(10) 0.0342(5) Uani 1 1 d . . . . .
H42 H 0.1201 0.7911 0.9876 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6367(2) 0.11687(11) 0.57086(10) 0.0296(5) Uani 1 1 d . . . . .
C44 C 0.6126(3) 0.10694(13) 0.50813(11) 0.0404(6) Uani 1 1 d . . . . .
H44 H 0.5341 0.1139 0.4913 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7020(3) 0.08703(14) 0.47009(12) 0.0494(7) Uani 1 1 d . . . . .
H45 H 0.6836 0.0801 0.4276 0.059 Uiso 1 1 calc R U . . .
C46 C 0.8158(3) 0.07730(15) 0.49309(13) 0.0533(8) Uani 1 1 d . . . . .
H46 H 0.8772 0.0645 0.4670 0.064 Uiso 1 1 calc R U . . .
C47 C 0.8409(3) 0.08626(16) 0.55505(13) 0.0517(7) Uani 1 1 d . . . . .
H47 H 0.9197 0.0790 0.5714 0.062 Uiso 1 1 calc R U . . .
C48 C 0.7519(2) 0.10571(13) 0.59343(11) 0.0403(6) Uani 1 1 d . . . . .
H48 H 0.7703 0.1114 0.6358 0.048 Uiso 1 1 calc R U . . .
C49 C 0.5379(2) 0.13555(11) 0.61003(9) 0.0278(5) Uani 1 1 d . . . . .
C50 C 0.56286(19) 0.18497(10) 0.66957(9) 0.0232(4) Uani 1 1 d . . . . .
O5 O 0.68111(13) 0.21927(7) 0.69261(6) 0.0231(3) Uani 1 1 d . . . . .
C51 C 0.4649(2) 0.19833(11) 0.70494(9) 0.0252(4) Uani 1 1 d . . . . .
C52 C 0.3431(2) 0.16419(12) 0.67998(11) 0.0322(5) Uani 1 1 d . . . . .
H52 H 0.2766 0.1735 0.7036 0.039 Uiso 1 1 calc R U . . .
C53 C 0.3175(2) 0.11723(14) 0.62172(11) 0.0390(6) Uani 1 1 d . . . . .
H53 H 0.2339 0.0950 0.6050 0.047 Uiso 1 1 calc R U . . .
C54 C 0.4145(2) 0.10272(12) 0.58777(10) 0.0354(5) Uani 1 1 d . . . . .
H54 H 0.3963 0.0693 0.5480 0.043 Uiso 1 1 calc R U . . .
C55 C 0.48343(19) 0.24511(11) 0.76943(9) 0.0229(4) Uani 1 1 d . . . . .
C56 C 0.54411(18) 0.31917(10) 0.78800(8) 0.0200(4) Uani 1 1 d . . . . .
O6 O 0.60628(12) 0.34604(7) 0.74780(6) 0.0208(3) Uani 1 1 d . . . . .
C57 C 0.53695(19) 0.36516(11) 0.84681(9) 0.0215(4) Uani 1 1 d . . . . .
C58 C 0.4767(2) 0.33204(12) 0.88683(9) 0.0262(4) Uani 1 1 d . . . . .
H58 H 0.4708 0.3617 0.9266 0.031 Uiso 1 1 calc R U . . .
C59 C 0.4259(2) 0.25828(12) 0.87046(10) 0.0287(5) Uani 1 1 d . . . . .
H59 H 0.3900 0.2370 0.8993 0.034 Uiso 1 1 calc R U . . .
C60 C 0.4275(2) 0.21530(11) 0.81172(10) 0.0273(4) Uani 1 1 d . . . . .
H60 H 0.3899 0.1647 0.8000 0.033 Uiso 1 1 calc R U . . .
C61 C 0.58258(19) 0.44580(11) 0.86706(9) 0.0218(4) Uani 1 1 d . . . . .
C62 C 0.59928(19) 0.48850(11) 0.82680(9) 0.0235(4) Uani 1 1 d . . . . .
H62 H 0.5843 0.4647 0.7842 0.028 Uiso 1 1 calc R U . . .
C63 C 0.63682(19) 0.56408(11) 0.84665(8) 0.0235(4) Uani 1 1 d . . . . .
H63 H 0.6480 0.5907 0.8175 0.028 Uiso 1 1 calc R U . . .
C64 C 0.65871(18) 0.60235(10) 0.90844(8) 0.0209(4) Uani 1 1 d . . . . .
C65 C 0.6395(2) 0.56011(12) 0.94894(9) 0.0298(5) Uani 1 1 d . . . . .
H65 H 0.6515 0.5843 0.9914 0.036 Uiso 1 1 calc R U . . .
C66 C 0.6038(2) 0.48461(11) 0.92928(9) 0.0294(5) Uani 1 1 d . . . . .
H66 H 0.5932 0.4580 0.9585 0.035 Uiso 1 1 calc R U . . .
C67 C 0.70884(19) 0.68255(10) 0.93095(8) 0.0211(4) Uani 1 1 d . . . . .
C68 C 0.69284(18) 0.73314(10) 0.89702(8) 0.0189(4) Uani 1 1 d . . . . .
O7 O 0.61898(12) 0.71201(7) 0.84274(6) 0.0199(3) Uani 1 1 d . . . . .
C69 C 0.75706(19) 0.80650(11) 0.91898(9) 0.0216(4) Uani 1 1 d . . . . .
C70 C 0.8269(2) 0.83001(11) 0.97630(9) 0.0266(4) Uani 1 1 d . . . . .
H70 H 0.8674 0.8800 0.9918 0.032 Uiso 1 1 calc R U . . .
C71 C 0.8384(2) 0.78183(12) 1.01116(9) 0.0302(5) Uani 1 1 d . . . . .
H71 H 0.8849 0.7988 1.0506 0.036 Uiso 1 1 calc R U . . .
C72 C 0.7819(2) 0.70924(12) 0.98815(9) 0.0273(5) Uani 1 1 d . . . . .
H72 H 0.7927 0.6760 1.0117 0.033 Uiso 1 1 calc R U . . .
C73 C 0.76300(19) 0.85900(10) 0.88122(9) 0.0223(4) Uani 1 1 d . . . . .
C74 C 0.65797(19) 0.87743(10) 0.85326(9) 0.0220(4) Uani 1 1 d . . . . .
O8 O 0.54241(12) 0.84219(7) 0.85577(6) 0.0206(3) Uani 1 1 d . . . . .
C75 C 0.6721(2) 0.93360(11) 0.82342(9) 0.0253(4) Uani 1 1 d . . . . .
C76 C 0.7934(2) 0.96667(12) 0.82091(10) 0.0315(5) Uani 1 1 d . . . . .
H76 H 0.8048 1.0041 0.8007 0.038 Uiso 1 1 calc R U . . .
C77 C 0.8968(2) 0.94705(13) 0.84666(11) 0.0343(5) Uani 1 1 d . . . . .
H77 H 0.9783 0.9700 0.8434 0.041 Uiso 1 1 calc R U . . .
C78 C 0.8820(2) 0.89404(12) 0.87713(10) 0.0292(5) Uani 1 1 d . . . . .
H78 H 0.9536 0.8811 0.8956 0.035 Uiso 1 1 calc R U . . .
C79 C 0.5653(2) 0.95946(11) 0.79586(10) 0.0288(5) Uani 1 1 d . . . . .
C80 C 0.5746(2) 0.98141(13) 0.74283(11) 0.0371(5) Uani 1 1 d . . . . .
H80 H 0.6485 0.9780 0.7239 0.045 Uiso 1 1 calc R U . . .
C81 C 0.4775(3) 1.00812(14) 0.71734(12) 0.0458(7) Uani 1 1 d . . . . .
H81 H 0.4861 1.0234 0.6816 0.055 Uiso 1 1 calc R U . . .
C82 C 0.3692(3) 1.01251(14) 0.74361(14) 0.0479(7) Uani 1 1 d . . . . .
H82 H 0.3023 1.0301 0.7259 0.057 Uiso 1 1 calc R U . . .
C83 C 0.3585(3) 0.99114(14) 0.79599(13) 0.0457(6) Uani 1 1 d . . . . .
H83 H 0.2840 0.9945 0.8145 0.055 Uiso 1 1 calc R U . . .
C84 C 0.4551(2) 0.96489(12) 0.82194(11) 0.0340(5) Uani 1 1 d . . . . .
H84 H 0.4460 0.9504 0.8580 0.041 Uiso 1 1 calc R U . . .
N1 N 0.67410(18) 0.30584(10) 0.61429(8) 0.0299(4) Uani 1 1 d . . . . .
C85 C 0.7594(3) 0.28593(12) 0.57377(10) 0.0368(6) Uani 1 1 d . . . . .
H85 H 0.8345 0.2726 0.5883 0.044 Uiso 1 1 calc R U . . .
C86 C 0.7398(3) 0.28469(14) 0.51426(11) 0.0503(7) Uani 1 1 d . . . . .
H86 H 0.8002 0.2717 0.4876 0.060 Uiso 1 1 calc R U . . .
C87 C 0.6281(3) 0.30306(15) 0.49362(12) 0.0507(7) Uani 1 1 d . . . . .
H87 H 0.6131 0.3033 0.4524 0.061 Uiso 1 1 calc R U . . .
C88 C 0.5412(3) 0.32036(15) 0.53052(11) 0.0477(7) Uani 1 1 d . . . . .
H88 H 0.4645 0.3315 0.5156 0.057 Uiso 1 1 calc R U . . .
C89 C 0.5669(2) 0.32157(12) 0.59300(10) 0.0349(5) Uani 1 1 d . . . . .
N2 N 0.4846(2) 0.33842(12) 0.63151(9) 0.0406(5) Uani 1 1 d . . . . .
H2A H 0.5031 0.3367 0.6691 0.049 Uiso 1 1 calc R U . . .
C90 C 0.3660(3) 0.3595(2) 0.61597(15) 0.0665(9) Uani 1 1 d . . . . .
H90A H 0.3810 0.4040 0.6022 0.100 Uiso 1 1 calc R U . . .
H90B H 0.3217 0.3695 0.6519 0.100 Uiso 1 1 calc R U . . .
H90C H 0.3152 0.3192 0.5833 0.100 Uiso 1 1 calc R U . . .
N3 N 0.83546(17) 0.34800(10) 0.80842(8) 0.0292(4) Uani 1 1 d . . . . .
C91 C 0.8927(2) 0.41974(13) 0.83463(10) 0.0350(5) Uani 1 1 d . . . . .
H91 H 0.8880 0.4541 0.8117 0.042 Uiso 1 1 calc R U . . .
C92 C 0.9560(3) 0.44419(16) 0.89203(11) 0.0487(7) Uani 1 1 d . . . . .
H92 H 0.9937 0.4945 0.9091 0.058 Uiso 1 1 calc R U . . .
C93 C 0.9635(3) 0.39286(18) 0.92468(12) 0.0521(7) Uani 1 1 d . . . . .
H93 H 1.0086 0.4081 0.9645 0.063 Uiso 1 1 calc R U . . .
C94 C 0.9075(3) 0.32175(16) 0.90069(11) 0.0440(6) Uani 1 1 d . . . . .
H94 H 0.9120 0.2872 0.9235 0.053 Uiso 1 1 calc R U . . .
C95 C 0.8422(2) 0.29950(13) 0.84105(10) 0.0326(5) Uani 1 1 d . . . . .
N4 N 0.78463(19) 0.23048(11) 0.81517(9) 0.0363(5) Uani 1 1 d . . . . .
H4A H 0.7495 0.2192 0.7772 0.044 Uiso 1 1 calc R U . . .
C96 C 0.7756(3) 0.17231(16) 0.84518(13) 0.0507(7) Uani 1 1 d . . . . .
H96A H 0.8581 0.1587 0.8514 0.076 Uiso 1 1 calc R U . . .
H96B H 0.7169 0.1290 0.8197 0.076 Uiso 1 1 calc R U . . .
H96C H 0.7456 0.1899 0.8847 0.076 Uiso 1 1 calc R U . . .
N5 N 0.51433(17) 0.77006(9) 0.73407(7) 0.0252(4) Uani 1 1 d . . . . .
C97 C 0.4239(2) 0.79676(12) 0.70626(10) 0.0307(5) Uani 1 1 d . . . . .
H97 H 0.3491 0.8018 0.7242 0.037 Uiso 1 1 calc R U . . .
C98 C 0.4347(3) 0.81678(14) 0.65391(11) 0.0410(6) Uani 1 1 d . . . . .
H98 H 0.3687 0.8345 0.6355 0.049 Uiso 1 1 calc R U . . .
C99 C 0.5446(3) 0.81052(15) 0.62846(11) 0.0464(7) Uani 1 1 d . . . . .
H99 H 0.5555 0.8254 0.5927 0.056 Uiso 1 1 calc R U . . .
C100 C 0.6368(3) 0.78338(15) 0.65408(11) 0.0439(6) Uani 1 1 d . . . . .
H100 H 0.7118 0.7787 0.6362 0.053 Uiso 1 1 calc R U . . .
C101 C 0.6204(2) 0.76202(12) 0.70787(10) 0.0312(5) Uani 1 1 d . . . . .
N6 N 0.70735(19) 0.73393(12) 0.73424(9) 0.0384(5) Uani 1 1 d . . . . .
H6A H 0.6930 0.7222 0.7678 0.046 Uiso 1 1 calc R U . . .
C102 C 0.8233(3) 0.7216(2) 0.71110(17) 0.0798(12) Uani 1 1 d . . . . .
H10A H 0.8060 0.6897 0.6690 0.120 Uiso 1 1 calc R U . . .
H10B H 0.8698 0.6977 0.7364 0.120 Uiso 1 1 calc R U . . .
H10C H 0.8730 0.7690 0.7121 0.120 Uiso 1 1 calc R U . . .
N7 N 0.40614(16) 0.70488(10) 0.89707(8) 0.0268(4) Uani 1 1 d . . . . .
C103 C 0.3507(2) 0.63263(12) 0.88371(10) 0.0306(5) Uani 1 1 d . . . . .
H103 H 0.3466 0.6022 0.8432 0.037 Uiso 1 1 calc R U . . .
C104 C 0.3010(2) 0.60191(14) 0.92539(12) 0.0411(6) Uani 1 1 d . . . . .
H104 H 0.2626 0.5514 0.9143 0.049 Uiso 1 1 calc R U . . .
C105 C 0.3082(2) 0.64686(15) 0.98470(11) 0.0429(6) Uani 1 1 d . . . . .
H105 H 0.2737 0.6272 1.0148 0.051 Uiso 1 1 calc R U . . .
C106 C 0.3640(2) 0.71828(14) 0.99971(10) 0.0368(5) Uani 1 1 d . . . . .
H106 H 0.3699 0.7487 1.0404 0.044 Uiso 1 1 calc R U . . .
C107 C 0.4136(2) 0.74768(12) 0.95469(10) 0.0289(5) Uani 1 1 d . . . . .
N8 N 0.46771(18) 0.81850(10) 0.96721(8) 0.0322(4) Uani 1 1 d . . . . .
H8 H 0.4905 0.8346 0.9366 0.039 Uiso 1 1 calc R U . . .
C108 C 0.4914(3) 0.87043(15) 1.02746(11) 0.0475(7) Uani 1 1 d . . . . .
H10D H 0.4139 0.8703 1.0463 0.071 Uiso 1 1 calc R U . . .
H10E H 0.5211 0.9201 1.0244 0.071 Uiso 1 1 calc R U . . .
H10F H 0.5551 0.8560 1.0526 0.071 Uiso 1 1 calc R U . . .
C109 C 0.9911(3) 0.84039(16) 0.62419(12) 0.0817(12) Uani 1 1 d G . . . .
C110 C 0.9185(3) 0.89284(12) 0.61776(18) 0.121(2) Uani 1 1 d G . . . .
H110 H 0.9225 0.9366 0.6502 0.145 Uiso 1 1 calc R U . . .
C111 C 0.8400(3) 0.88134(19) 0.5639(2) 0.123(2) Uani 1 1 d G . . . .
H111 H 0.7903 0.9172 0.5595 0.148 Uiso 1 1 calc R U . . .
C112 C 0.8341(3) 0.8174(2) 0.51646(16) 0.129(2) Uani 1 1 d G . . . .
H112 H 0.7805 0.8095 0.4796 0.155 Uiso 1 1 calc R U . . .
C113 C 0.9068(4) 0.76493(17) 0.52288(13) 0.134(2) Uani 1 1 d G . . . .
H113 H 0.9027 0.7212 0.4905 0.161 Uiso 1 1 calc R U . . .
C114 C 0.9853(3) 0.77643(15) 0.57674(15) 0.0901(12) Uani 1 1 d G . . . .
H114 H 1.0349 0.7406 0.5811 0.108 Uiso 1 1 calc R U . . .
C115 C 1.0786(5) 0.8540(3) 0.6815(3) 0.143(2) Uani 1 1 d . . . . .
H11A H 1.1135 0.8092 0.6810 0.214 Uiso 1 1 calc R U . . .
H11B H 1.0331 0.8668 0.7167 0.214 Uiso 1 1 calc R U . . .
H11C H 1.1466 0.8947 0.6841 0.214 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8859(14) . ?
Ti1 O2 1.8955(13) . ?
Ti1 O6 1.9028(13) . ?
Ti1 O5 1.9055(14) . ?
Ti1 N1 2.2212(18) . ?
Ti1 N3 2.2528(18) . ?
Ti2 O4 1.8831(14) . ?
Ti2 O3 1.8846(13) . ?
Ti2 O8 1.9103(13) . ?
Ti2 O7 1.9132(14) . ?
Ti2 N5 2.2246(17) . ?
Ti2 N7 2.2301(17) . ?
C1 C2 1.387(3) . ?
C1 C6 1.393(3) . ?
C1 C7 1.482(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(3) . ?
C7 C8 1.406(3) . ?
C8 O1 1.348(2) . ?
C8 C9 1.403(3) . ?
C9 C10 1.391(3) . ?
C9 C13 1.490(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(3) . ?
C13 C14 1.403(3) . ?
C14 O2 1.354(2) . ?
C14 C15 1.417(3) . ?
C15 C16 1.403(3) . ?
C15 C19 1.482(3) . ?
C16 C17 1.373(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.383(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(3) . ?
C22 C25 1.482(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.399(3) . ?
C25 C26 1.413(3) . ?
C26 O3 1.354(2) . ?
C26 C27 1.400(3) . ?
C27 C28 1.388(3) . ?
C27 C31 1.492(3) . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.391(3) . ?
C31 C32 1.404(3) . ?
C32 O4 1.351(2) . ?
C32 C33 1.412(3) . ?
C33 C34 1.396(3) . ?
C33 C37 1.478(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.387(3) . ?
C37 C42 1.398(3) . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.383(4) . ?
C43 C44 1.399(3) . ?
C43 C49 1.483(3) . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.363(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.391(3) . ?
C49 C50 1.416(3) . ?
C50 O5 1.352(2) . ?
C50 C51 1.407(3) . ?
C51 C52 1.392(3) . ?
C51 C55 1.490(3) . ?
C52 C53 1.376(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.392(3) . ?
C55 C56 1.407(3) . ?
C56 O6 1.356(2) . ?
C56 C57 1.415(3) . ?
C57 C58 1.405(3) . ?
C57 C61 1.480(3) . ?
C58 C59 1.374(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.394(3) . ?
C61 C66 1.404(3) . ?
C62 C63 1.379(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(3) . ?
C64 C67 1.482(3) . ?
C65 C66 1.375(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.403(3) . ?
C67 C68 1.413(3) . ?
C68 O7 1.354(2) . ?
C68 C69 1.409(3) . ?
C69 C70 1.389(3) . ?
C69 C73 1.489(3) . ?
C70 C71 1.383(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.396(3) . ?
C73 C74 1.398(3) . ?
C74 O8 1.355(2) . ?
C74 C75 1.417(3) . ?
C75 C76 1.394(3) . ?
C75 C79 1.484(3) . ?
C76 C77 1.373(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.376(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.392(3) . ?
C79 C80 1.397(3) . ?
C80 C81 1.388(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.374(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.379(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.384(3) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
N1 C89 1.331(3) . ?
N1 C85 1.390(3) . ?
C85 C86 1.359(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.393(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.341(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.433(3) . ?
C88 H88 0.9500 . ?
C89 N2 1.325(3) . ?
N2 C90 1.450(4) . ?
N2 H2A 0.8800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N3 C95 1.344(3) . ?
N3 C91 1.370(3) . ?
C91 C92 1.363(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.391(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.350(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.414(3) . ?
C94 H94 0.9500 . ?
C95 N4 1.327(3) . ?
N4 C96 1.452(3) . ?
N4 H4A 0.8800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N5 C101 1.357(3) . ?
N5 C97 1.359(3) . ?
C97 C98 1.366(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.383(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.354(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.419(3) . ?
C100 H100 0.9500 . ?
C101 N6 1.331(3) . ?
N6 C102 1.437(3) . ?
N6 H6A 0.8800 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N7 C107 1.344(3) . ?
N7 C103 1.365(3) . ?
C103 C104 1.362(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.390(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.350(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.414(3) . ?
C106 H106 0.9500 . ?
C107 N8 1.339(3) . ?
N8 C108 1.447(3) . ?
N8 H8 0.8800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C109 C115 1.497(6) . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?

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
O1 Ti1 O2 91.67(6) . . ?
O1 Ti1 O6 163.67(6) . . ?
O2 Ti1 O6 94.61(6) . . ?
O1 Ti1 O5 88.13(6) . . ?
O2 Ti1 O5 165.05(6) . . ?
O6 Ti1 O5 89.63(6) . . ?
O1 Ti1 N1 97.13(7) . . ?
O2 Ti1 N1 81.88(6) . . ?
O6 Ti1 N1 98.67(7) . . ?
O5 Ti1 N1 83.32(6) . . ?
O1 Ti1 N3 82.48(6) . . ?
O2 Ti1 N3 92.73(6) . . ?
O6 Ti1 N3 82.18(6) . . ?
O5 Ti1 N3 102.05(6) . . ?
N1 Ti1 N3 174.59(7) . . ?
O4 Ti2 O3 91.71(6) . . ?
O4 Ti2 O8 89.89(6) . . ?
O3 Ti2 O8 164.88(6) . . ?
O4 Ti2 O7 163.67(6) . . ?
O3 Ti2 O7 93.62(6) . . ?
O8 Ti2 O7 88.97(6) . . ?
O4 Ti2 N5 95.80(6) . . ?
O3 Ti2 N5 82.48(6) . . ?
O8 Ti2 N5 82.40(6) . . ?
O7 Ti2 N5 100.20(6) . . ?
O4 Ti2 N7 82.29(6) . . ?
O3 Ti2 N7 92.79(6) . . ?
O8 Ti2 N7 102.32(6) . . ?
O7 Ti2 N7 82.04(6) . . ?
N5 Ti2 N7 174.86(7) . . ?
C2 C1 C6 118.0(2) . . ?
C2 C1 C7 121.6(2) . . ?
C6 C1 C7 120.17(19) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 118.07(19) . . ?
C12 C7 C1 119.29(19) . . ?
C8 C7 C1 122.45(19) . . ?
O1 C8 C9 119.47(18) . . ?
O1 C8 C7 120.03(17) . . ?
C9 C8 C7 120.50(19) . . ?
C8 O1 Ti1 128.95(12) . . ?
C10 C9 C8 118.91(19) . . ?
C10 C9 C13 118.87(18) . . ?
C8 C9 C13 122.00(18) . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 119.82(19) . . ?
C18 C13 C9 117.43(19) . . ?
C14 C13 C9 122.74(17) . . ?
O2 C14 C13 118.48(17) . . ?
O2 C14 C15 121.37(17) . . ?
C13 C14 C15 120.15(17) . . ?
C14 O2 Ti1 127.92(11) . . ?
C16 C15 C14 116.64(18) . . ?
C16 C15 C19 119.29(18) . . ?
C14 C15 C19 124.04(16) . . ?
C17 C16 C15 122.72(19) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 119.43(19) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 115.59(19) . . ?
C24 C19 C15 122.57(18) . . ?
C20 C19 C15 121.79(17) . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 122.2(2) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 115.53(19) . . ?
C23 C22 C25 122.51(17) . . ?
C21 C22 C25 121.77(18) . . ?
C24 C23 C22 122.28(19) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C19 122.4(2) . . ?
C23 C24 H24 118.8 . . ?
C19 C24 H24 118.8 . . ?
C30 C25 C26 117.23(19) . . ?
C30 C25 C22 119.29(17) . . ?
C26 C25 C22 123.44(18) . . ?
O3 C26 C27 118.96(16) . . ?
O3 C26 C25 120.63(18) . . ?
C27 C26 C25 120.41(18) . . ?
C26 O3 Ti2 129.29(12) . . ?
C28 C27 C26 119.24(18) . . ?
C28 C27 C31 117.57(18) . . ?
C26 C27 C31 123.11(18) . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 122.15(19) . . ?
C29 C30 H30 118.9 . . ?
C25 C30 H30 118.9 . . ?
C36 C31 C32 119.08(18) . . ?
C36 C31 C27 118.74(18) . . ?
C32 C31 C27 122.05(18) . . ?
O4 C32 C31 119.93(17) . . ?
O4 C32 C33 119.94(17) . . ?
C31 C32 C33 120.12(18) . . ?
C32 O4 Ti2 129.10(12) . . ?
C34 C33 C32 118.38(19) . . ?
C34 C33 C37 119.21(18) . . ?
C32 C33 C37 122.34(18) . . ?
C35 C34 C33 121.3(2) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 C42 118.4(2) . . ?
C38 C37 C33 120.88(19) . . ?
C42 C37 C33 120.5(2) . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.6(2) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 117.8(2) . . ?
C48 C43 C49 122.5(2) . . ?
C44 C43 C49 119.6(2) . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.2(3) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 120.9(2) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C54 C49 C50 118.0(2) . . ?
C54 C49 C43 118.80(19) . . ?
C50 C49 C43 123.2(2) . . ?
O5 C50 C51 119.83(18) . . ?
O5 C50 C49 120.02(18) . . ?
C51 C50 C49 120.14(19) . . ?
C50 O5 Ti1 128.58(12) . . ?
C52 C51 C50 119.18(19) . . ?
C52 C51 C55 116.90(19) . . ?
C50 C51 C55 123.88(19) . . ?
C53 C52 C51 121.1(2) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 119.5(2) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C49 122.0(2) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
C60 C55 C56 119.12(18) . . ?
C60 C55 C51 117.45(18) . . ?
C56 C55 C51 123.17(17) . . ?
O6 C56 C55 118.64(17) . . ?
O6 C56 C57 120.81(17) . . ?
C55 C56 C57 120.52(17) . . ?
C56 O6 Ti1 131.66(12) . . ?
C58 C57 C56 117.20(18) . . ?
C58 C57 C61 118.67(17) . . ?
C56 C57 C61 124.04(16) . . ?
C59 C58 C57 122.34(19) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C58 C59 C60 119.50(19) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C59 C60 C55 120.95(19) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C62 C61 C66 115.93(18) . . ?
C62 C61 C57 123.17(17) . . ?
C66 C61 C57 120.77(17) . . ?
C63 C62 C61 122.26(18) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 C63 C64 121.65(17) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C65 116.36(18) . . ?
C63 C64 C67 122.57(17) . . ?
C65 C64 C67 120.91(17) . . ?
C66 C65 C64 122.08(18) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C61 121.69(18) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C72 C67 C68 117.97(18) . . ?
C72 C67 C64 117.97(17) . . ?
C68 C67 C64 123.98(17) . . ?
O7 C68 C69 119.00(17) . . ?
O7 C68 C67 121.18(17) . . ?
C69 C68 C67 119.81(18) . . ?
C68 O7 Ti2 130.85(11) . . ?
C70 C69 C68 119.45(18) . . ?
C70 C69 C73 117.55(18) . . ?
C68 C69 C73 122.78(18) . . ?
C71 C70 C69 121.06(19) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C72 C71 C70 119.38(19) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C71 C72 C67 122.09(19) . . ?
C71 C72 H72 119.0 . . ?
C67 C72 H72 119.0 . . ?
C78 C73 C74 119.45(18) . . ?
C78 C73 C69 116.35(19) . . ?
C74 C73 C69 124.11(18) . . ?
O8 C74 C73 119.64(17) . . ?
O8 C74 C75 120.11(18) . . ?
C73 C74 C75 120.24(18) . . ?
C74 O8 Ti2 129.39(11) . . ?
C76 C75 C74 117.6(2) . . ?
C76 C75 C79 118.82(18) . . ?
C74 C75 C79 123.56(19) . . ?
C77 C76 C75 122.3(2) . . ?
C77 C76 H76 118.9 . . ?
C75 C76 H76 118.9 . . ?
C76 C77 C78 119.7(2) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C73 120.7(2) . . ?
C77 C78 H78 119.6 . . ?
C73 C78 H78 119.6 . . ?
C84 C79 C80 117.6(2) . . ?
C84 C79 C75 122.3(2) . . ?
C80 C79 C75 120.1(2) . . ?
C81 C80 C79 121.1(2) . . ?
C81 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C82 C81 C80 120.2(2) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C81 C82 C83 119.4(2) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C82 C83 C84 120.8(3) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C79 120.8(2) . . ?
C83 C84 H84 119.6 . . ?
C79 C84 H84 119.6 . . ?
C89 N1 C85 118.2(2) . . ?
C89 N1 Ti1 128.19(15) . . ?
C85 N1 Ti1 113.06(16) . . ?
C86 C85 N1 122.7(3) . . ?
C86 C85 H85 118.7 . . ?
N1 C85 H85 118.7 . . ?
C85 C86 C87 117.8(3) . . ?
C85 C86 H86 121.1 . . ?
C87 C86 H86 121.1 . . ?
C88 C87 C86 121.7(3) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C87 C88 C89 118.4(3) . . ?
C87 C88 H88 120.8 . . ?
C89 C88 H88 120.8 . . ?
N2 C89 N1 117.9(2) . . ?
N2 C89 C88 120.9(2) . . ?
N1 C89 C88 121.2(2) . . ?
C89 N2 C90 124.5(2) . . ?
C89 N2 H2A 117.8 . . ?
C90 N2 H2A 117.8 . . ?
N2 C90 H90A 109.5 . . ?
N2 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N2 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 N3 C91 118.2(2) . . ?
C95 N3 Ti1 126.11(16) . . ?
C91 N3 Ti1 115.50(14) . . ?
C92 C91 N3 123.2(2) . . ?
C92 C91 H91 118.4 . . ?
N3 C91 H91 118.4 . . ?
C91 C92 C93 117.6(3) . . ?
C91 C92 H92 121.2 . . ?
C93 C92 H92 121.2 . . ?
C94 C93 C92 121.0(2) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C93 C94 C95 119.0(2) . . ?
C93 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
N4 C95 N3 117.3(2) . . ?
N4 C95 C94 121.8(2) . . ?
N3 C95 C94 120.9(2) . . ?
C95 N4 C96 124.6(2) . . ?
C95 N4 H4A 117.7 . . ?
C96 N4 H4A 117.7 . . ?
N4 C96 H96A 109.5 . . ?
N4 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
N4 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C101 N5 C97 118.07(18) . . ?
C101 N5 Ti2 127.21(14) . . ?
C97 N5 Ti2 114.70(14) . . ?
N5 C97 C98 123.6(2) . . ?
N5 C97 H97 118.2 . . ?
C98 C97 H97 118.2 . . ?
C97 C98 C99 118.0(2) . . ?
C97 C98 H98 121.0 . . ?
C99 C98 H98 121.0 . . ?
C100 C99 C98 120.6(2) . . ?
C100 C99 H99 119.7 . . ?
C98 C99 H99 119.7 . . ?
C99 C100 C101 119.4(2) . . ?
C99 C100 H100 120.3 . . ?
C101 C100 H100 120.3 . . ?
N6 C101 N5 117.98(19) . . ?
N6 C101 C100 121.7(2) . . ?
N5 C101 C100 120.3(2) . . ?
C101 N6 C102 123.9(2) . . ?
C101 N6 H6A 118.1 . . ?
C102 N6 H6A 118.1 . . ?
N6 C102 H10A 109.5 . . ?
N6 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
N6 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C107 N7 C103 118.19(18) . . ?
C107 N7 Ti2 126.28(15) . . ?
C103 N7 Ti2 115.44(14) . . ?
C104 C103 N7 123.5(2) . . ?
C104 C103 H103 118.2 . . ?
N7 C103 H103 118.2 . . ?
C103 C104 C105 117.8(2) . . ?
C103 C104 H104 121.1 . . ?
C105 C104 H104 121.1 . . ?
C106 C105 C104 120.2(2) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C105 C106 C107 119.8(2) . . ?
C105 C106 H106 120.1 . . ?
C107 C106 H106 120.1 . . ?
N8 C107 N7 117.67(19) . . ?
N8 C107 C106 121.9(2) . . ?
N7 C107 C106 120.4(2) . . ?
C107 N8 C108 124.7(2) . . ?
C107 N8 H8 117.7 . . ?
C108 N8 H8 117.7 . . ?
N8 C108 H10D 109.5 . . ?
N8 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
N8 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C115 119.9(3) . . ?
C114 C109 C115 120.0(3) . . ?
C109 C110 C111 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C109 120.0 . . ?
C113 C114 H114 120.0 . . ?
C109 C114 H114 120.0 . . ?
C109 C115 H11A 109.5 . . ?
C109 C115 H11B 109.5 . . ?
H11A C115 H11B 109.5 . . ?
C109 C115 H11C 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6

