# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1848776'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H136 N2 O26 Ti6'
_chemical_formula_weight         1937.23

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   26.6207(9)
_cell_length_b                   20.7575(8)
_cell_length_c                   17.7843(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.4930(10)
_cell_angle_gamma                90
_cell_volume                     9826.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9781
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.6

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             4088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.535
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50968
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.394
_diffrn_reflns_theta_max         25.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             18542
_reflns_number_gt                11772
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²+60.0000P] 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         18542
_refine_ls_number_parameters     1089
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.1892
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.070
_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 0.73277(4) 0.44295(5) 0.52205(6) 0.0365(3) Uani 1 1 d . . . . .
Ti2 Ti 0.86101(4) 0.47289(5) 0.59007(6) 0.0310(3) Uani 1 1 d . . . . .
Ti3 Ti 0.81687(4) 0.33951(5) 0.54698(6) 0.0341(3) Uani 1 1 d . . . . .
Ti4 Ti 0.86593(4) 0.65687(5) 0.82758(6) 0.0299(2) Uani 1 1 d . . . . .
Ti5 Ti 0.88356(4) 0.51697(5) 0.77289(6) 0.0292(2) Uani 1 1 d . . . . .
Ti6 Ti 0.77823(4) 0.57468(5) 0.89043(6) 0.0306(3) Uani 1 1 d . . . . .
O1 O 0.74281(16) 0.53735(18) 0.5546(2) 0.0353(10) Uani 1 1 d . . . . .
O2 O 0.81213(15) 0.54053(18) 0.6269(2) 0.0351(10) Uani 1 1 d . . . . .
O3 O 0.75256(14) 0.59286(18) 0.7786(2) 0.0307(9) Uani 1 1 d . . . . .
O4 O 0.81317(15) 0.65535(18) 0.7320(2) 0.0303(9) Uani 1 1 d . . . . .
O5 O 0.78934(14) 0.35318(17) 0.6609(2) 0.0300(9) Uani 1 1 d . . . . .
O6 O 0.73063(14) 0.42842(18) 0.6404(2) 0.0319(9) Uani 1 1 d . . . . .
O7 O 0.82410(15) 0.45684(18) 0.7689(2) 0.0345(10) Uani 1 1 d . . . . .
O8 O 0.76704(15) 0.48078(18) 0.8566(2) 0.0338(9) Uani 1 1 d . . . . .
O9 O 0.73667(19) 0.4638(2) 0.4252(2) 0.0517(13) Uani 1 1 d . U . . .
O10 O 0.66500(17) 0.4446(2) 0.5309(2) 0.0464(11) Uani 1 1 d . . . . .
O11 O 0.74423(16) 0.34732(19) 0.5146(2) 0.0435(11) Uani 1 1 d . . . . .
O12 O 0.80539(15) 0.43405(18) 0.5430(2) 0.0335(9) Uani 1 1 d . . . . .
O13 O 0.89345(17) 0.5133(2) 0.5192(2) 0.0437(11) Uani 1 1 d . . . . .
O14 O 0.88058(14) 0.38118(18) 0.5868(2) 0.0337(9) Uani 1 1 d . . . . .
O15 O 0.89587(15) 0.49099(18) 0.6771(2) 0.0338(9) Uani 1 1 d . . . . .
O16 O 0.84001(18) 0.3212(2) 0.4553(2) 0.0489(12) Uani 1 1 d . . . . .
O17 O 0.82663(16) 0.25898(18) 0.5823(2) 0.0403(11) Uani 1 1 d . . . . .
O18 O 0.84314(14) 0.56704(17) 0.8374(2) 0.0284(9) Uani 1 1 d . . . . .
O19 O 0.90905(16) 0.66270(19) 0.9056(2) 0.0385(10) Uani 1 1 d . . . . .
O20 O 0.87860(16) 0.73626(18) 0.7917(2) 0.0357(10) Uani 1 1 d . . . . .
O21 O 0.91179(14) 0.60407(18) 0.7606(2) 0.0322(9) Uani 1 1 d . . . . .
O22 O 0.80415(15) 0.66545(18) 0.8908(2) 0.0331(9) Uani 1 1 d . . . . .
O23 O 0.92711(15) 0.47516(19) 0.8288(2) 0.0375(10) Uani 1 1 d . . . . .
O24 O 0.71390(15) 0.58853(19) 0.9163(2) 0.0353(10) Uani 1 1 d . . . . .
O25 O 0.80054(16) 0.54830(19) 0.9806(2) 0.0374(10) Uani 1 1 d . . . . .
N1 N 0.5891(2) 0.8468(3) 0.7488(3) 0.0541(16) Uani 1 1 d . . . . .
N2 N 0.5546(2) 0.2104(3) 0.7048(3) 0.0508(15) Uani 1 1 d . . . . .
C1 C 0.6216(3) 0.8013(3) 0.7159(4) 0.0433(16) Uani 1 1 d . . . . .
C2 C 0.6619(2) 0.7765(3) 0.7567(4) 0.0452(17) Uani 1 1 d . . . . .
H2 H 0.668857 0.792616 0.805628 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6920(3) 0.7288(3) 0.7274(4) 0.0420(16) Uani 1 1 d . . . . .
H3 H 0.718764 0.712018 0.757121 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6841(2) 0.7048(3) 0.6551(3) 0.0358(14) Uani 1 1 d . . . . .
C5 C 0.6448(3) 0.7325(3) 0.6136(4) 0.0444(17) Uani 1 1 d . . . . .
H5 H 0.639114 0.718320 0.563466 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6140(3) 0.7795(3) 0.6426(4) 0.0528(19) Uani 1 1 d . . . . .
H6 H 0.587643 0.797065 0.612658 0.063 Uiso 1 1 calc R U . . .
C7 C 0.5580(3) 0.8883(3) 0.7062(4) 0.0496(18) Uani 1 1 d . . . . .
C8 C 0.5085(3) 0.8976(4) 0.7262(4) 0.058(2) Uani 1 1 d . . . . .
H8 H 0.495286 0.874031 0.767367 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4780(3) 0.9395(4) 0.6885(5) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.443940 0.944830 0.702727 0.074 Uiso 1 1 calc R U . . .
C10 C 0.4972(3) 0.9738(4) 0.6299(5) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.476169 1.003135 0.603357 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5469(3) 0.9665(4) 0.6085(5) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.559927 0.990466 0.567613 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5775(3) 0.9231(4) 0.6485(5) 0.064(2) Uani 1 1 d . . . . .
H12 H 0.611725 0.917906 0.635198 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5881(3) 0.8547(5) 0.8256(5) 0.071(3) Uani 1 1 d . . . . .
C14 C 0.6055(6) 0.9141(5) 0.8523(6) 0.146(5) Uani 1 1 d . U . . .
H14 H 0.610501 0.947776 0.816968 0.175 Uiso 1 1 calc R U . . .
C15 C 0.6161(5) 0.9270(7) 0.9298(8) 0.136(5) Uani 1 1 d . U . . .
H15 H 0.637790 0.959348 0.949363 0.163 Uiso 1 1 calc R U . . .
C16 C 0.5869(8) 0.8807(8) 0.9727(9) 0.182(7) Uani 1 1 d . U . . .
H16 H 0.576990 0.895166 1.021090 0.219 Uiso 1 1 calc R U . . .
C17 C 0.5709(5) 0.8175(9) 0.9540(7) 0.140(5) Uani 1 1 d . . . . .
H17 H 0.559557 0.786436 0.989345 0.168 Uiso 1 1 calc R U . . .
C18 C 0.5741(3) 0.8064(7) 0.8724(5) 0.104(4) Uani 1 1 d . . . . .
H18 H 0.566338 0.765186 0.852323 0.125 Uiso 1 1 calc R U . . .
C19 C 0.7118(2) 0.6508(3) 0.6216(3) 0.0335(14) Uani 1 1 d . . . . .
C20 C 0.7495(2) 0.6164(3) 0.6501(3) 0.0276(13) Uani 1 1 d . . . . .
C21 C 0.7691(2) 0.5609(3) 0.6065(3) 0.0315(13) Uani 1 1 d . . . . .
C22 C 0.7743(2) 0.6231(3) 0.7260(3) 0.0287(13) Uani 1 1 d . . . . .
C23 C 0.5945(3) 0.2502(3) 0.7287(3) 0.0432(16) Uani 1 1 d . . . . .
C24 C 0.6386(3) 0.2546(3) 0.6897(4) 0.0485(18) Uani 1 1 d . . . . .
H24 H 0.642753 0.229574 0.645516 0.058 Uiso 1 1 calc R U . . .
C25 C 0.6769(3) 0.2944(3) 0.7130(4) 0.0448(17) Uani 1 1 d . . . . .
H25 H 0.707044 0.296376 0.684909 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6719(2) 0.3322(3) 0.7777(3) 0.0367(14) Uani 1 1 d . . . . .
C27 C 0.6280(3) 0.3246(3) 0.8186(4) 0.0454(17) Uani 1 1 d . . . . .
H27 H 0.624332 0.347501 0.864475 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5899(3) 0.2850(3) 0.7946(4) 0.0469(17) Uani 1 1 d . . . . .
H28 H 0.560170 0.281369 0.823383 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5346(3) 0.1658(3) 0.7589(4) 0.0452(17) Uani 1 1 d . . . . .
C30 C 0.5660(3) 0.1265(4) 0.7983(4) 0.0536(19) Uani 1 1 d . . . . .
H30 H 0.601225 0.128753 0.790424 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5469(3) 0.0832(4) 0.8497(4) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.568881 0.055787 0.877396 0.073 Uiso 1 1 calc R U . . .
C32 C 0.4957(3) 0.0802(4) 0.8605(5) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.482161 0.050472 0.895523 0.091 Uiso 1 1 calc R U . . .
C33 C 0.4643(3) 0.1200(5) 0.8207(5) 0.083(3) Uani 1 1 d . . . . .
H33 H 0.429057 0.117591 0.828004 0.099 Uiso 1 1 calc R U . . .
C34 C 0.4834(3) 0.1633(4) 0.7702(5) 0.067(2) Uani 1 1 d . . . . .
H34 H 0.461609 0.191393 0.743248 0.081 Uiso 1 1 calc R U . . .
C35 C 0.5438(3) 0.2003(4) 0.6279(4) 0.0534(19) Uani 1 1 d . . . . .
C36 C 0.5270(3) 0.1405(4) 0.6037(4) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.522971 0.106051 0.638293 0.076 Uiso 1 1 calc R U . . .
C37 C 0.5161(3) 0.1321(5) 0.5276(5) 0.078(3) Uani 1 1 d . . . . .
H37 H 0.503990 0.091538 0.510654 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5223(3) 0.1805(5) 0.4769(4) 0.079(3) Uani 1 1 d . . . . .
H38 H 0.514615 0.173902 0.425187 0.095 Uiso 1 1 calc R U . . .
C39 C 0.5397(4) 0.2384(5) 0.5013(5) 0.082(3) Uani 1 1 d . . . . .
H39 H 0.544673 0.272115 0.466057 0.099 Uiso 1 1 calc R U . . .
C40 C 0.5503(3) 0.2491(4) 0.5764(4) 0.065(2) Uani 1 1 d . . . . .
H40 H 0.562129 0.290104 0.592489 0.078 Uiso 1 1 calc R U . . .
C41 C 0.7098(2) 0.3777(3) 0.8039(3) 0.0342(14) Uani 1 1 d . . . . .
C42 C 0.7480(2) 0.4025(3) 0.7651(3) 0.0293(13) Uani 1 1 d . . . . .
C43 C 0.7572(2) 0.3928(3) 0.6828(3) 0.0281(13) Uani 1 1 d . . . . .
C44 C 0.7817(2) 0.4499(3) 0.8003(3) 0.0297(13) Uani 1 1 d . . . . .
C45 C 0.7224(7) 0.4962(7) 0.3588(8) 0.159(5) Uani 1 1 d . U . . .
C46 C 0.7571(11) 0.4520(16) 0.3019(11) 0.359(16) Uani 1 1 d . U . . .
C47 C 0.7348(8) 0.5629(8) 0.3611(9) 0.210(8) Uani 1 1 d . U . . .
C48 C 0.6270(3) 0.4366(3) 0.5885(4) 0.0489(17) Uani 1 1 d . . . . .
C49 C 0.5764(3) 0.4262(4) 0.5495(5) 0.062(2) Uani 1 1 d . . . . .
C50 C 0.6274(3) 0.4962(4) 0.6396(5) 0.065(2) Uani 1 1 d . . . . .
C51 C 0.7210(3) 0.3006(3) 0.4635(4) 0.058(2) Uani 1 1 d . . . . .
C52 C 0.7192(5) 0.3209(7) 0.3810(8) 0.139(5) Uiso 1 1 d . . . . .
C53 C 0.6720(6) 0.2890(7) 0.4896(8) 0.056(4) Uiso 0.5 1 d . . P . .
C53A C 0.7217(9) 0.2340(9) 0.4936(11) 0.101(8) Uani 0.5 1 d . . P . .
C54 C 0.8969(5) 0.5428(5) 0.4507(5) 0.121(5) Uani 1 1 d . . . . .
C55 C 0.9022(7) 0.5012(7) 0.3900(6) 0.174(7) Uani 1 1 d . . . . .
C56 C 0.8732(4) 0.6081(5) 0.4477(5) 0.096(3) Uani 1 1 d . . . . .
C57 C 0.9257(2) 0.3470(3) 0.6085(4) 0.0482(17) Uani 1 1 d . . . . .
C58 C 0.9713(3) 0.3836(4) 0.5796(6) 0.082(3) Uani 1 1 d . . . . .
C59 C 0.9268(3) 0.3368(4) 0.6944(5) 0.067(2) Uani 1 1 d . . . . .
C60 C 0.8674(3) 0.2684(4) 0.4224(5) 0.070(3) Uani 1 1 d . . . . .
C61 C 0.9143(4) 0.2954(5) 0.3874(6) 0.096(3) Uani 1 1 d . . . . .
C62 C 0.8323(4) 0.2333(5) 0.3675(6) 0.096(3) Uani 1 1 d . . . . .
C63 C 0.8232(3) 0.2182(3) 0.6461(5) 0.069(3) Uani 1 1 d . . . . .
C64 C 0.7757(4) 0.1776(5) 0.6369(9) 0.144(6) Uani 1 1 d . . . . .
C65 C 0.8706(4) 0.1758(4) 0.6508(5) 0.082(3) Uani 1 1 d . . . . .
C66 C 0.9458(3) 0.7075(3) 0.9327(5) 0.065(2) Uani 1 1 d . . . . .
C67 C 0.9370(4) 0.7184(6) 1.0161(6) 0.111(4) Uani 1 1 d . . . . .
C68 C 0.9978(4) 0.6810(5) 0.9193(5) 0.087(3) Uani 1 1 d . . . . .
C69 C 0.8714(3) 0.7795(3) 0.7298(3) 0.0401(15) Uani 1 1 d . . . . .
C70 C 0.8240(3) 0.8183(3) 0.7413(4) 0.0517(18) Uani 1 1 d . . . . .
C71 C 0.9186(3) 0.8216(4) 0.7250(4) 0.063(2) Uani 1 1 d . . . . .
C72 C 0.9546(3) 0.6284(3) 0.7193(4) 0.0475(17) Uani 1 1 d . . . . .
C73 C 0.9391(3) 0.6361(4) 0.6365(4) 0.061(2) Uani 1 1 d . . . . .
C74 C 0.9990(3) 0.5826(4) 0.7315(6) 0.074(3) Uani 1 1 d . . . . .
C75 C 0.7967(3) 0.7211(3) 0.9402(3) 0.0396(16) Uani 1 1 d . . . . .
C76 C 0.7496(3) 0.7559(3) 0.9158(4) 0.0486(18) Uani 1 1 d . . . . .
C77 C 0.7932(4) 0.6972(3) 1.0232(4) 0.065(2) Uani 1 1 d . . . . .
C78 C 0.9676(9) 0.4454(12) 0.8640(16) 0.108(7) Uani 0.5 1 d . U P . .
C78A C 0.9460(7) 0.4687(10) 0.9043(10) 0.066(5) Uani 0.5 1 d . U P . .
C79 C 1.0031(5) 0.4640(7) 0.8985(8) 0.134(4) Uani 1 1 d . U . . .
C80 C 0.9097(9) 0.4292(12) 0.9479(14) 0.120(8) Uiso 0.5 1 d . . P . .
C80' C 0.9527(6) 0.3761(8) 0.8817(9) 0.063(4) Uiso 0.5 1 d . . P . .
C81 C 0.6655(2) 0.6029(3) 0.8838(4) 0.0458(17) Uani 1 1 d . . . . .
C82 C 0.6320(3) 0.6315(4) 0.9454(5) 0.072(2) Uani 1 1 d . . . . .
C83 C 0.6431(3) 0.5415(4) 0.8497(5) 0.064(2) Uani 1 1 d . . . . .
C84 C 0.8456(5) 0.5218(6) 1.0092(7) 0.046(4) Uiso 0.533(14) 1 d . . P A 1
C85 C 0.8475(5) 0.4504(7) 0.9916(8) 0.058(4) Uiso 0.533(14) 1 d . . P A 1
C84' C 0.7837(9) 0.5193(12) 1.0533(14) 0.103(8) Uiso 0.467(14) 1 d . . P A 2
C85' C 0.802(5) 0.408(6) 1.023(7) 0.59(7) Uiso 0.467(14) 1 d . . P A 2
C86 C 0.8387(4) 0.5273(5) 1.1011(6) 0.101(3) Uiso 1 1 d . . . . .
O26 O 0.6841(6) 0.5243(8) 1.0688(9) 0.266(7) Uiso 1 1 d . . . . .
C87 C 0.7278(16) 0.473(2) 1.079(2) 0.396(19) Uiso 1 1 d . . . . .
C88 C 0.6635(7) 0.4403(9) 0.1502(10) 0.184(7) Uiso 1 1 d . . . . .
C89 C 0.6787(9) 0.0732(12) 0.5177(13) 0.258(10) Uiso 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 O9 1.780(5) . ?
Ti1 O10 1.813(5) . ?
Ti1 O12 1.974(4) . ?
Ti1 O11 2.013(4) . ?
Ti1 O1 2.060(4) . ?
Ti1 O6 2.128(4) . ?
Ti1 Ti3 3.1310(15) . ?
Ti2 O13 1.749(4) . ?
Ti2 O15 1.837(4) . ?
Ti2 O12 1.876(4) . ?
Ti2 O14 1.975(4) . ?
Ti2 O2 2.027(4) . ?
Ti2 Ti3 3.1012(15) . ?
Ti3 O16 1.788(4) . ?
Ti3 O17 1.804(4) . ?
Ti3 O12 1.987(4) . ?
Ti3 O11 2.020(4) . ?
Ti3 O14 2.026(4) . ?
Ti3 O5 2.180(4) . ?
Ti4 O19 1.797(4) . ?
Ti4 O20 1.800(4) . ?
Ti4 O18 1.969(4) . ?
Ti4 O22 2.008(4) . ?
Ti4 O21 2.034(4) . ?
Ti4 O4 2.195(4) . ?
Ti4 Ti5 3.0994(14) . ?
Ti4 Ti6 3.1072(15) . ?
Ti5 O23 1.750(4) . ?
Ti5 O15 1.819(4) . ?
Ti5 O18 1.891(4) . ?
Ti5 O21 1.971(4) . ?
Ti5 O7 2.017(4) . ?
Ti6 O25 1.791(4) . ?
Ti6 O24 1.800(4) . ?
Ti6 O18 1.982(4) . ?
Ti6 O22 2.007(4) . ?
Ti6 O8 2.061(4) . ?
Ti6 O3 2.131(4) . ?
O1 C21 1.253(7) . ?
O2 C21 1.271(7) . ?
O3 C22 1.269(6) . ?
O4 C22 1.238(7) . ?
O5 C43 1.251(6) . ?
O6 C43 1.267(7) . ?
O7 C44 1.273(7) . ?
O8 C44 1.253(6) . ?
O9 C45 1.407(14) . ?
O10 C48 1.456(8) . ?
O11 C51 1.461(7) . ?
O13 C54 1.366(9) . ?
O14 C57 1.444(7) . ?
O16 C60 1.442(8) . ?
O17 C63 1.420(8) . ?
O19 C66 1.430(8) . ?
O20 C69 1.433(7) . ?
O21 C72 1.453(7) . ?
O22 C75 1.466(6) . ?
O23 C78 1.39(2) . ?
O23 C78A 1.437(16) . ?
O24 C81 1.439(8) . ?
O25 C84 1.410(13) . ?
O25 C84' 1.50(2) . ?
N1 C13 1.376(9) . ?
N1 C7 1.411(9) . ?
N1 C1 1.409(8) . ?
N2 C23 1.409(8) . ?
N2 C35 1.411(8) . ?
N2 C29 1.439(8) . ?
C1 C2 1.390(9) . ?
C1 C6 1.393(9) . ?
C2 C3 1.378(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(8) . ?
C4 C19 1.471(8) . ?
C5 C6 1.378(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.361(10) . ?
C7 C8 1.382(10) . ?
C8 C9 1.363(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.357(14) . ?
C13 C14 1.398(14) . ?
C14 C15 1.430(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.456(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.473(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.329(8) . ?
C20 C21 1.485(7) . ?
C20 C22 1.504(8) . ?
C23 C24 1.371(9) . ?
C23 C28 1.382(9) . ?
C24 C25 1.373(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(8) . ?
C26 C41 1.455(8) . ?
C27 C28 1.372(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.358(10) . ?
C29 C34 1.380(9) . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.379(10) . ?
C35 C36 1.386(10) . ?
C36 C37 1.393(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.362(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.357(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.337(8) . ?
C42 C44 1.468(8) . ?
C42 C43 1.500(7) . ?
C45 C47 1.424(18) . ?
C45 C46 1.65(3) . ?
C48 C49 1.526(10) . ?
C48 C50 1.535(10) . ?
C51 C53 1.410(16) . ?
C51 C53A 1.484(19) . ?
C51 C52 1.527(15) . ?
C53 C53A 1.75(3) . ?
C54 C55 1.391(14) . ?
C54 C56 1.497(13) . ?
C57 C58 1.526(10) . ?
C57 C59 1.541(10) . ?
C60 C61 1.508(11) . ?
C60 C62 1.530(12) . ?
C63 C64 1.526(14) . ?
C63 C65 1.541(11) . ?
C66 C68 1.511(12) . ?
C66 C67 1.521(12) . ?
C69 C70 1.514(9) . ?
C69 C71 1.532(9) . ?
C72 C74 1.529(10) . ?
C72 C73 1.533(10) . ?
C75 C76 1.508(9) . ?
C75 C77 1.561(9) . ?
C78 C78A 1.04(3) . ?
C78 C79 1.19(2) . ?
C78 C80' 1.53(3) . ?
C78 C80 2.18(4) . ?
C78A C79 1.53(2) . ?
C78A C80 1.49(3) . ?
C78A C80' 1.97(3) . ?
C80 C80' 1.98(3) . ?
C81 C83 1.530(10) . ?
C81 C82 1.539(9) . ?
C84 C85 1.516(19) . ?
C84 C86 1.650(16) . ?
C84' C86 1.70(3) . ?
C84' C87 1.83(4) . ?
O26 C87 1.59(4) . ?
C87 C89 1.95(4) 4_566 ?

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
O9 Ti1 O10 98.4(2) . . ?
O9 Ti1 O12 98.1(2) . . ?
O10 Ti1 O12 163.54(18) . . ?
O9 Ti1 O11 99.52(19) . . ?
O10 Ti1 O11 100.11(19) . . ?
O12 Ti1 O11 76.79(17) . . ?
O9 Ti1 O1 91.87(19) . . ?
O10 Ti1 O1 94.86(18) . . ?
O12 Ti1 O1 84.92(16) . . ?
O11 Ti1 O1 159.59(17) . . ?
O9 Ti1 O6 173.8(2) . . ?
O10 Ti1 O6 83.20(18) . . ?
O12 Ti1 O6 80.46(15) . . ?
O11 Ti1 O6 86.03(16) . . ?
O1 Ti1 O6 82.03(15) . . ?
O9 Ti1 Ti3 104.83(15) . . ?
O10 Ti1 Ti3 135.36(15) . . ?
O12 Ti1 Ti3 37.93(11) . . ?
O11 Ti1 Ti3 39.14(13) . . ?
O1 Ti1 Ti3 121.44(12) . . ?
O6 Ti1 Ti3 77.75(11) . . ?
O13 Ti2 O15 105.1(2) . . ?
O13 Ti2 O12 106.12(19) . . ?
O15 Ti2 O12 148.72(17) . . ?
O13 Ti2 O14 108.02(18) . . ?
O15 Ti2 O14 95.19(17) . . ?
O12 Ti2 O14 77.29(17) . . ?
O13 Ti2 O2 102.88(19) . . ?
O15 Ti2 O2 84.66(17) . . ?
O12 Ti2 O2 86.30(16) . . ?
O14 Ti2 O2 147.96(17) . . ?
O13 Ti2 Ti3 116.03(15) . . ?
O15 Ti2 Ti3 125.34(13) . . ?
O12 Ti2 Ti3 37.85(12) . . ?
O14 Ti2 Ti3 39.78(12) . . ?
O2 Ti2 Ti3 117.09(12) . . ?
O16 Ti3 O17 94.03(19) . . ?
O16 Ti3 O12 103.43(18) . . ?
O17 Ti3 O12 161.64(18) . . ?
O16 Ti3 O11 95.4(2) . . ?
O17 Ti3 O11 107.97(19) . . ?
O12 Ti3 O11 76.34(17) . . ?
O16 Ti3 O14 96.6(2) . . ?
O17 Ti3 O14 98.99(19) . . ?
O12 Ti3 O14 73.67(16) . . ?
O11 Ti3 O14 149.54(16) . . ?
O16 Ti3 O5 175.11(18) . . ?
O17 Ti3 O5 81.11(16) . . ?
O12 Ti3 O5 81.46(14) . . ?
O11 Ti3 O5 85.76(16) . . ?
O14 Ti3 O5 84.65(15) . . ?
O16 Ti3 Ti2 106.42(16) . . ?
O17 Ti3 Ti2 133.48(15) . . ?
O12 Ti3 Ti2 35.41(12) . . ?
O11 Ti3 Ti2 111.01(12) . . ?
O14 Ti3 Ti2 38.58(11) . . ?
O5 Ti3 Ti2 77.51(10) . . ?
O16 Ti3 Ti1 105.58(15) . . ?
O17 Ti3 Ti1 141.77(14) . . ?
O12 Ti3 Ti1 37.64(12) . . ?
O11 Ti3 Ti1 38.99(12) . . ?
O14 Ti3 Ti1 110.61(11) . . ?
O5 Ti3 Ti1 78.27(10) . . ?
Ti2 Ti3 Ti1 72.04(4) . . ?
O19 Ti4 O20 95.25(18) . . ?
O19 Ti4 O18 100.97(17) . . ?
O20 Ti4 O18 163.19(18) . . ?
O19 Ti4 O22 94.74(18) . . ?
O20 Ti4 O22 105.90(17) . . ?
O18 Ti4 O22 77.27(15) . . ?
O19 Ti4 O21 96.09(18) . . ?
O20 Ti4 O21 99.81(17) . . ?
O18 Ti4 O21 74.27(15) . . ?
O22 Ti4 O21 150.98(16) . . ?
O19 Ti4 O4 176.95(17) . . ?
O20 Ti4 O4 81.92(16) . . ?
O18 Ti4 O4 81.94(15) . . ?
O22 Ti4 O4 85.01(15) . . ?
O21 Ti4 O4 85.53(15) . . ?
O19 Ti4 Ti5 102.00(13) . . ?
O20 Ti4 Ti5 135.82(13) . . ?
O18 Ti4 Ti5 35.75(11) . . ?
O22 Ti4 Ti5 112.70(11) . . ?
O21 Ti4 Ti5 38.55(11) . . ?
O4 Ti4 Ti5 80.87(10) . . ?
O19 Ti4 Ti6 103.67(14) . . ?
O20 Ti4 Ti6 140.69(14) . . ?
O18 Ti4 Ti6 38.28(11) . . ?
O22 Ti4 Ti6 39.27(11) . . ?
O21 Ti4 Ti6 111.81(11) . . ?
O4 Ti4 Ti6 78.05(11) . . ?
Ti5 Ti4 Ti6 73.43(3) . . ?
O23 Ti5 O15 105.11(19) . . ?
O23 Ti5 O18 107.78(18) . . ?
O15 Ti5 O18 147.06(18) . . ?
O23 Ti5 O21 105.47(18) . . ?
O15 Ti5 O21 95.51(17) . . ?
O18 Ti5 O21 77.46(16) . . ?
O23 Ti5 O7 103.23(18) . . ?
O15 Ti5 O7 86.06(17) . . ?
O18 Ti5 O7 84.89(16) . . ?
O21 Ti5 O7 149.75(17) . . ?
O23 Ti5 Ti4 112.82(14) . . ?
O15 Ti5 Ti4 126.92(13) . . ?
O18 Ti5 Ti4 37.46(11) . . ?
O21 Ti5 Ti4 40.03(11) . . ?
O7 Ti5 Ti4 118.03(11) . . ?
O25 Ti6 O24 97.41(19) . . ?
O25 Ti6 O18 96.75(18) . . ?
O24 Ti6 O18 165.84(17) . . ?
O25 Ti6 O22 99.95(17) . . ?
O24 Ti6 O22 100.20(17) . . ?
O18 Ti6 O22 77.02(15) . . ?
O25 Ti6 O8 91.03(17) . . ?
O24 Ti6 O8 95.17(17) . . ?
O18 Ti6 O8 84.84(15) . . ?
O22 Ti6 O8 159.72(16) . . ?
O25 Ti6 O3 172.28(17) . . ?
O24 Ti6 O3 84.95(16) . . ?
O18 Ti6 O3 81.04(15) . . ?
O22 Ti6 O3 86.81(15) . . ?
O8 Ti6 O3 81.42(15) . . ?
O25 Ti6 Ti4 104.22(14) . . ?
O24 Ti6 Ti4 136.35(14) . . ?
O18 Ti6 Ti4 38.00(11) . . ?
O22 Ti6 Ti4 39.30(11) . . ?
O8 Ti6 Ti4 121.44(11) . . ?
O3 Ti6 Ti4 78.64(11) . . ?
C21 O1 Ti1 130.5(4) . . ?
C21 O2 Ti2 135.9(4) . . ?
C22 O3 Ti6 129.1(4) . . ?
C22 O4 Ti4 127.2(4) . . ?
C43 O5 Ti3 127.7(4) . . ?
C43 O6 Ti1 130.7(3) . . ?
C44 O7 Ti5 138.9(4) . . ?
C44 O8 Ti6 132.2(4) . . ?
C45 O9 Ti1 155.5(8) . . ?
C48 O10 Ti1 139.2(4) . . ?
C51 O11 Ti1 129.2(4) . . ?
C51 O11 Ti3 121.5(4) . . ?
Ti1 O11 Ti3 101.87(19) . . ?
Ti2 O12 Ti1 144.3(2) . . ?
Ti2 O12 Ti3 106.74(19) . . ?
Ti1 O12 Ti3 104.43(19) . . ?
C54 O13 Ti2 153.5(7) . . ?
C57 O14 Ti2 133.2(4) . . ?
C57 O14 Ti3 125.1(4) . . ?
Ti2 O14 Ti3 101.63(17) . . ?
Ti5 O15 Ti2 139.1(2) . . ?
C60 O16 Ti3 135.3(5) . . ?
C63 O17 Ti3 145.2(4) . . ?
Ti5 O18 Ti4 106.79(17) . . ?
Ti5 O18 Ti6 146.7(2) . . ?
Ti4 O18 Ti6 103.72(17) . . ?
C66 O19 Ti4 137.3(4) . . ?
C69 O20 Ti4 145.3(4) . . ?
C72 O21 Ti5 132.6(4) . . ?
C72 O21 Ti4 125.9(4) . . ?
Ti5 O21 Ti4 101.41(17) . . ?
C75 O22 Ti6 133.9(3) . . ?
C75 O22 Ti4 121.4(4) . . ?
Ti6 O22 Ti4 101.43(16) . . ?
C78 O23 C78A 43.2(12) . . ?
C78 O23 Ti5 170.2(13) . . ?
C78A O23 Ti5 143.3(9) . . ?
C81 O24 Ti6 141.3(4) . . ?
C84 O25 Ti6 135.8(6) . . ?
C84' O25 Ti6 142.7(10) . . ?
C13 N1 C7 116.3(6) . . ?
C13 N1 C1 120.6(6) . . ?
C7 N1 C1 123.1(6) . . ?
C23 N2 C35 121.7(5) . . ?
C23 N2 C29 117.2(5) . . ?
C35 N2 C29 118.6(5) . . ?
C2 C1 C6 118.2(6) . . ?
C2 C1 N1 120.4(6) . . ?
C6 C1 N1 121.4(6) . . ?
C3 C2 C1 121.3(6) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 121.5(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 116.5(5) . . ?
C3 C4 C19 125.1(6) . . ?
C5 C4 C19 118.3(5) . . ?
C6 C5 C4 122.6(6) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 119.4(7) . . ?
C12 C7 N1 120.2(7) . . ?
C8 C7 N1 120.2(7) . . ?
C9 C8 C7 121.8(8) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.0(7) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 121.1(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.8(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C11 119.9(7) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C13 N1 121.8(9) . . ?
C18 C13 C14 122.3(9) . . ?
N1 C13 C14 115.8(10) . . ?
C13 C14 C15 123.7(12) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 106.3(13) . . ?
C14 C15 H15 126.9 . . ?
C16 C15 H15 126.9 . . ?
C17 C16 C15 130.4(13) . . ?
C17 C16 H16 114.8 . . ?
C15 C16 H16 114.8 . . ?
C16 C17 C18 110.8(13) . . ?
C16 C17 H17 124.6 . . ?
C18 C17 H17 124.6 . . ?
C13 C18 C17 120.6(13) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C4 129.3(6) . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 C22 128.1(5) . . ?
C21 C20 C22 112.7(5) . . ?
O1 C21 O2 125.2(5) . . ?
O1 C21 C20 119.4(5) . . ?
O2 C21 C20 115.4(5) . . ?
O4 C22 O3 126.1(5) . . ?
O4 C22 C20 119.2(5) . . ?
O3 C22 C20 114.7(5) . . ?
C24 C23 C28 118.4(6) . . ?
C24 C23 N2 122.3(6) . . ?
C28 C23 N2 119.3(6) . . ?
C23 C24 C25 121.6(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 116.9(6) . . ?
C27 C26 C41 119.2(6) . . ?
C25 C26 C41 123.9(5) . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C23 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C30 C29 C34 120.4(7) . . ?
C30 C29 N2 120.1(6) . . ?
C34 C29 N2 119.5(7) . . ?
C29 C30 C31 120.3(7) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.3(8) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.4(8) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 119.5(8) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C40 C35 C36 119.6(7) . . ?
C40 C35 N2 120.6(6) . . ?
C36 C35 N2 119.8(7) . . ?
C35 C36 C37 118.5(8) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C38 C37 C36 121.7(8) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C39 C38 C37 118.9(8) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 121.3(8) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 119.8(8) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C42 C41 C26 127.8(6) . . ?
C41 C42 C44 120.2(5) . . ?
C41 C42 C43 125.6(5) . . ?
C44 C42 C43 113.8(5) . . ?
O5 C43 O6 125.3(5) . . ?
O5 C43 C42 120.6(5) . . ?
O6 C43 C42 114.0(5) . . ?
O8 C44 O7 125.2(5) . . ?
O8 C44 C42 119.4(5) . . ?
O7 C44 C42 115.4(5) . . ?
O9 C45 C47 112.4(12) . . ?
O9 C45 C46 95.8(14) . . ?
C47 C45 C46 115.1(19) . . ?
O10 C48 C49 108.2(6) . . ?
O10 C48 C50 108.8(6) . . ?
C49 C48 C50 112.6(6) . . ?
C53 C51 O11 107.2(8) . . ?
C53 C51 C53A 74.3(12) . . ?
O11 C51 C53A 113.0(8) . . ?
C53 C51 C52 109.9(10) . . ?
O11 C51 C52 115.1(8) . . ?
C53A C51 C52 127.1(10) . . ?
C51 C53 C53A 54.8(9) . . ?
C51 C53A C53 50.9(8) . . ?
O13 C54 C55 114.9(10) . . ?
O13 C54 C56 114.0(8) . . ?
C55 C54 C56 125.4(10) . . ?
O14 C57 C58 109.1(6) . . ?
O14 C57 C59 110.0(5) . . ?
C58 C57 C59 113.1(7) . . ?
O16 C60 C61 107.9(6) . . ?
O16 C60 C62 108.2(7) . . ?
C61 C60 C62 114.6(7) . . ?
O17 C63 C64 107.6(8) . . ?
O17 C63 C65 109.0(6) . . ?
C64 C63 C65 111.5(7) . . ?
O19 C66 C68 109.6(6) . . ?
O19 C66 C67 108.3(8) . . ?
C68 C66 C67 111.0(7) . . ?
O20 C69 C70 109.6(5) . . ?
O20 C69 C71 107.3(5) . . ?
C70 C69 C71 112.9(6) . . ?
O21 C72 C74 108.6(5) . . ?
O21 C72 C73 108.3(6) . . ?
C74 C72 C73 113.7(6) . . ?
O22 C75 C76 108.7(5) . . ?
O22 C75 C77 109.1(5) . . ?
C76 C75 C77 111.6(6) . . ?
C78A C78 C79 86(2) . . ?
C78A C78 O23 71.0(18) . . ?
C79 C78 O23 135(2) . . ?
C78A C78 C80' 99(3) . . ?
C79 C78 C80' 114.0(19) . . ?
O23 C78 C80' 108.1(16) . . ?
C78A C78 C80 37.2(18) . . ?
C79 C78 C80 105(2) . . ?
O23 C78 C80 80.1(15) . . ?
C80' C78 C80 61.7(13) . . ?
C78 C78A O23 65.8(17) . . ?
C78 C78A C79 50.8(16) . . ?
O23 C78A C79 106.5(13) . . ?
C78 C78A C80 118(3) . . ?
O23 C78A C80 108.3(15) . . ?
C79 C78A C80 130.5(16) . . ?
C78 C78A C80' 49.9(19) . . ?
O23 C78A C80' 86.1(11) . . ?
C79 C78A C80' 80.3(12) . . ?
C80 C78A C80' 68.3(13) . . ?
C78 C79 C78A 42.9(15) . . ?
C80' C80 C78 42.7(9) . . ?
C80' C80 C78A 67.5(13) . . ?
C78 C80 C78A 25.0(11) . . ?
C80 C80' C78 75.6(15) . . ?
C80 C80' C78A 44.3(9) . . ?
C78 C80' C78A 31.5(12) . . ?
O24 C81 C83 109.3(5) . . ?
O24 C81 C82 108.4(6) . . ?
C83 C81 C82 112.2(6) . . ?
O25 C84 C85 109.8(10) . . ?
O25 C84 C86 103.2(9) . . ?
C85 C84 C86 106.0(10) . . ?
O25 C84' C86 97.4(14) . . ?
O25 C84' C87 132(2) . . ?
C86 C84' C87 129(2) . . ?
O26 C87 C84' 102(2) . . ?
O26 C87 C89 77(2) . 4_566 ?
C84' C87 C89 132(2) . 4_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Ti1 O9 C45 36.4(19) . . . . ?
O12 Ti1 O9 C45 -143.9(19) . . . . ?
O11 Ti1 O9 C45 138.2(19) . . . . ?
O1 Ti1 O9 C45 -58.8(19) . . . . ?
Ti3 Ti1 O9 C45 177.9(19) . . . . ?
O9 Ti1 O10 C48 -177.0(6) . . . . ?
O12 Ti1 O10 C48 4.2(11) . . . . ?
O11 Ti1 O10 C48 81.7(6) . . . . ?
O1 Ti1 O10 C48 -84.4(6) . . . . ?
O6 Ti1 O10 C48 -3.0(6) . . . . ?
Ti3 Ti1 O10 C48 61.9(7) . . . . ?
O13 Ti2 O12 Ti1 -98.4(4) . . . . ?
O15 Ti2 O12 Ti1 77.3(5) . . . . ?
O14 Ti2 O12 Ti1 156.2(4) . . . . ?
O2 Ti2 O12 Ti1 3.9(4) . . . . ?
Ti3 Ti2 O12 Ti1 149.7(5) . . . . ?
O13 Ti2 O12 Ti3 111.9(2) . . . . ?
O15 Ti2 O12 Ti3 -72.4(4) . . . . ?
O14 Ti2 O12 Ti3 6.51(17) . . . . ?
O2 Ti2 O12 Ti3 -145.78(19) . . . . ?
O15 Ti2 O13 C54 -154.4(12) . . . . ?
O12 Ti2 O13 C54 23.3(13) . . . . ?
O14 Ti2 O13 C54 104.8(12) . . . . ?
O2 Ti2 O13 C54 -66.6(13) . . . . ?
Ti3 Ti2 O13 C54 62.6(13) . . . . ?
O23 Ti5 O15 Ti2 143.4(3) . . . . ?
O18 Ti5 O15 Ti2 -33.6(5) . . . . ?
O21 Ti5 O15 Ti2 -109.0(3) . . . . ?
O7 Ti5 O15 Ti2 40.7(3) . . . . ?
Ti4 Ti5 O15 Ti2 -81.8(3) . . . . ?
O13 Ti2 O15 Ti5 132.9(3) . . . . ?
O12 Ti2 O15 Ti5 -42.9(5) . . . . ?
O14 Ti2 O15 Ti5 -116.9(3) . . . . ?
O2 Ti2 O15 Ti5 30.9(3) . . . . ?
Ti3 Ti2 O15 Ti5 -88.7(3) . . . . ?
O17 Ti3 O16 C60 -12.8(7) . . . . ?
O12 Ti3 O16 C60 161.5(7) . . . . ?
O11 Ti3 O16 C60 -121.3(7) . . . . ?
O14 Ti3 O16 C60 86.7(7) . . . . ?
Ti2 Ti3 O16 C60 124.9(7) . . . . ?
Ti1 Ti3 O16 C60 -159.7(6) . . . . ?
O16 Ti3 O17 C63 177.8(9) . . . . ?
O12 Ti3 O17 C63 15.7(12) . . . . ?
O11 Ti3 O17 C63 -85.2(9) . . . . ?
O14 Ti3 O17 C63 80.5(9) . . . . ?
O5 Ti3 O17 C63 -2.6(9) . . . . ?
Ti2 Ti3 O17 C63 60.6(9) . . . . ?
Ti1 Ti3 O17 C63 -60.5(9) . . . . ?
O23 Ti5 O18 Ti4 104.5(2) . . . . ?
O15 Ti5 O18 Ti4 -78.6(4) . . . . ?
O21 Ti5 O18 Ti4 2.09(18) . . . . ?
O7 Ti5 O18 Ti4 -153.2(2) . . . . ?
O23 Ti5 O18 Ti6 -100.0(4) . . . . ?
O15 Ti5 O18 Ti6 76.9(5) . . . . ?
O21 Ti5 O18 Ti6 157.6(4) . . . . ?
O7 Ti5 O18 Ti6 2.3(4) . . . . ?
Ti4 Ti5 O18 Ti6 155.5(5) . . . . ?
O20 Ti4 O19 C66 -5.6(7) . . . . ?
O18 Ti4 O19 C66 170.0(7) . . . . ?
O22 Ti4 O19 C66 -112.1(7) . . . . ?
O21 Ti4 O19 C66 94.9(7) . . . . ?
Ti5 Ti4 O19 C66 133.5(7) . . . . ?
Ti6 Ti4 O19 C66 -150.9(7) . . . . ?
O19 Ti4 O20 C69 168.8(7) . . . . ?
O18 Ti4 O20 C69 3.9(11) . . . . ?
O22 Ti4 O20 C69 -94.8(7) . . . . ?
O21 Ti4 O20 C69 71.7(7) . . . . ?
O4 Ti4 O20 C69 -12.3(7) . . . . ?
Ti5 Ti4 O20 C69 55.6(7) . . . . ?
Ti6 Ti4 O20 C69 -72.1(7) . . . . ?
O15 Ti5 O23 C78A 174.6(12) . . . . ?
O18 Ti5 O23 C78A -7.2(13) . . . . ?
O21 Ti5 O23 C78A 74.3(13) . . . . ?
O7 Ti5 O23 C78A -96.0(13) . . . . ?
Ti4 Ti5 O23 C78A 32.5(13) . . . . ?
O25 Ti6 O24 C81 -170.7(6) . . . . ?
O18 Ti6 O24 C81 10.4(11) . . . . ?
O22 Ti6 O24 C81 87.7(6) . . . . ?
O8 Ti6 O24 C81 -79.0(6) . . . . ?
O3 Ti6 O24 C81 1.9(6) . . . . ?
Ti4 Ti6 O24 C81 69.6(6) . . . . ?
O24 Ti6 O25 C84 172.4(9) . . . . ?
O18 Ti6 O25 C84 -7.9(9) . . . . ?
O22 Ti6 O25 C84 -85.8(9) . . . . ?
O8 Ti6 O25 C84 77.0(9) . . . . ?
Ti4 Ti6 O25 C84 -45.8(9) . . . . ?
O24 Ti6 O25 C84' 23.3(16) . . . . ?
O18 Ti6 O25 C84' -157.0(16) . . . . ?
O22 Ti6 O25 C84' 125.0(16) . . . . ?
O8 Ti6 O25 C84' -72.1(16) . . . . ?
Ti4 Ti6 O25 C84' 165.0(16) . . . . ?
C13 N1 C1 C2 -17.2(11) . . . . ?
C7 N1 C1 C2 159.6(7) . . . . ?
C13 N1 C1 C6 162.1(8) . . . . ?
C7 N1 C1 C6 -21.1(11) . . . . ?
C6 C1 C2 C3 -3.7(11) . . . . ?
N1 C1 C2 C3 175.5(6) . . . . ?
C1 C2 C3 C4 1.6(11) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C2 C3 C4 C19 -175.1(6) . . . . ?
C3 C4 C5 C6 -2.3(10) . . . . ?
C19 C4 C5 C6 174.4(6) . . . . ?
C4 C5 C6 C1 0.2(11) . . . . ?
C2 C1 C6 C5 2.8(11) . . . . ?
N1 C1 C6 C5 -176.4(7) . . . . ?
C13 N1 C7 C12 127.6(8) . . . . ?
C1 N1 C7 C12 -49.3(10) . . . . ?
C13 N1 C7 C8 -47.8(10) . . . . ?
C1 N1 C7 C8 135.3(7) . . . . ?
C12 C7 C8 C9 1.6(12) . . . . ?
N1 C7 C8 C9 177.0(7) . . . . ?
C7 C8 C9 C10 -0.7(12) . . . . ?
C8 C9 C10 C11 0.0(12) . . . . ?
C9 C10 C11 C12 -0.1(12) . . . . ?
C8 C7 C12 C11 -1.7(11) . . . . ?
N1 C7 C12 C11 -177.1(7) . . . . ?
C10 C11 C12 C7 1.0(12) . . . . ?
C7 N1 C13 C18 120.3(9) . . . . ?
C1 N1 C13 C18 -62.7(12) . . . . ?
C7 N1 C13 C14 -63.6(11) . . . . ?
C1 N1 C13 C14 113.4(10) . . . . ?
C18 C13 C14 C15 8.1(19) . . . . ?
N1 C13 C14 C15 -168.0(12) . . . . ?
C13 C14 C15 C16 -23.0(19) . . . . ?
C14 C15 C16 C17 29(3) . . . . ?
C15 C16 C17 C18 -17(3) . . . . ?
N1 C13 C18 C17 -176.7(8) . . . . ?
C14 C13 C18 C17 7.4(16) . . . . ?
C16 C17 C18 C13 -3.6(17) . . . . ?
C3 C4 C19 C20 -2.5(11) . . . . ?
C5 C4 C19 C20 -178.9(6) . . . . ?
C4 C19 C20 C21 176.0(6) . . . . ?
C4 C19 C20 C22 0.7(10) . . . . ?
Ti1 O1 C21 O2 37.0(8) . . . . ?
Ti1 O1 C21 C20 -141.7(4) . . . . ?
Ti2 O2 C21 O1 5.5(9) . . . . ?
Ti2 O2 C21 C20 -175.8(4) . . . . ?
C19 C20 C21 O1 -18.0(8) . . . . ?
C22 C20 C21 O1 158.0(5) . . . . ?
C19 C20 C21 O2 163.2(5) . . . . ?
C22 C20 C21 O2 -20.8(7) . . . . ?
Ti4 O4 C22 O3 12.9(8) . . . . ?
Ti4 O4 C22 C20 -165.7(3) . . . . ?
Ti6 O3 C22 O4 -9.3(8) . . . . ?
Ti6 O3 C22 C20 169.3(3) . . . . ?
C19 C20 C22 O4 -96.0(7) . . . . ?
C21 C20 C22 O4 88.5(6) . . . . ?
C19 C20 C22 O3 85.3(7) . . . . ?
C21 C20 C22 O3 -90.3(6) . . . . ?
C35 N2 C23 C24 -34.4(11) . . . . ?
C29 N2 C23 C24 127.7(7) . . . . ?
C35 N2 C23 C28 147.1(7) . . . . ?
C29 N2 C23 C28 -50.8(9) . . . . ?
C28 C23 C24 C25 -2.6(11) . . . . ?
N2 C23 C24 C25 178.9(7) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
C24 C25 C26 C27 3.4(10) . . . . ?
C24 C25 C26 C41 -177.0(6) . . . . ?
C25 C26 C27 C28 -3.8(10) . . . . ?
C41 C26 C27 C28 176.5(6) . . . . ?
C26 C27 C28 C23 1.1(11) . . . . ?
C24 C23 C28 C27 2.2(11) . . . . ?
N2 C23 C28 C27 -179.3(6) . . . . ?
C23 N2 C29 C30 -50.2(9) . . . . ?
C35 N2 C29 C30 112.4(8) . . . . ?
C23 N2 C29 C34 129.9(8) . . . . ?
C35 N2 C29 C34 -67.5(9) . . . . ?
C34 C29 C30 C31 0.5(12) . . . . ?
N2 C29 C30 C31 -179.4(7) . . . . ?
C29 C30 C31 C32 0.2(12) . . . . ?
C30 C31 C32 C33 -0.3(14) . . . . ?
C31 C32 C33 C34 -0.4(15) . . . . ?
C32 C33 C34 C29 1.1(15) . . . . ?
C30 C29 C34 C33 -1.2(13) . . . . ?
N2 C29 C34 C33 178.8(8) . . . . ?
C23 N2 C35 C40 -35.2(11) . . . . ?
C29 N2 C35 C40 163.0(7) . . . . ?
C23 N2 C35 C36 144.1(7) . . . . ?
C29 N2 C35 C36 -17.7(11) . . . . ?
C40 C35 C36 C37 -1.4(12) . . . . ?
N2 C35 C36 C37 179.3(7) . . . . ?
C35 C36 C37 C38 1.1(14) . . . . ?
C36 C37 C38 C39 0.1(15) . . . . ?
C37 C38 C39 C40 -1.0(16) . . . . ?
C38 C39 C40 C35 0.7(15) . . . . ?
C36 C35 C40 C39 0.5(13) . . . . ?
N2 C35 C40 C39 179.8(8) . . . . ?
C27 C26 C41 C42 -163.3(6) . . . . ?
C25 C26 C41 C42 17.1(10) . . . . ?
C26 C41 C42 C44 177.8(6) . . . . ?
C26 C41 C42 C43 5.9(10) . . . . ?
Ti3 O5 C43 O6 7.6(8) . . . . ?
Ti3 O5 C43 C42 -170.9(4) . . . . ?
Ti1 O6 C43 O5 -6.0(8) . . . . ?
Ti1 O6 C43 C42 172.7(3) . . . . ?
C41 C42 C43 O5 -101.2(7) . . . . ?
C44 C42 C43 O5 86.4(6) . . . . ?
C41 C42 C43 O6 80.0(7) . . . . ?
C44 C42 C43 O6 -92.3(6) . . . . ?
Ti6 O8 C44 O7 35.8(9) . . . . ?
Ti6 O8 C44 C42 -143.0(4) . . . . ?
Ti5 O7 C44 O8 -9.7(10) . . . . ?
Ti5 O7 C44 C42 169.0(4) . . . . ?
C41 C42 C44 O8 -20.6(8) . . . . ?
C43 C42 C44 O8 152.2(5) . . . . ?
C41 C42 C44 O7 160.6(5) . . . . ?
C43 C42 C44 O7 -26.7(7) . . . . ?
Ti1 O9 C45 C47 72(3) . . . . ?
Ti1 O9 C45 C46 -168.2(16) . . . . ?
Ti1 O10 C48 C49 -164.3(5) . . . . ?
Ti1 O10 C48 C50 73.1(8) . . . . ?
Ti1 O11 C51 C53 -75.8(9) . . . . ?
Ti3 O11 C51 C53 140.1(8) . . . . ?
Ti1 O11 C51 C53A -155.7(11) . . . . ?
Ti3 O11 C51 C53A 60.2(13) . . . . ?
Ti1 O11 C51 C52 46.8(10) . . . . ?
Ti3 O11 C51 C52 -97.3(8) . . . . ?
O11 C51 C53 C53A -109.7(9) . . . . ?
C52 C51 C53 C53A 124.4(11) . . . . ?
O11 C51 C53A C53 102.4(10) . . . . ?
C52 C51 C53A C53 -103.3(14) . . . . ?
Ti2 O13 C54 C55 -81.2(18) . . . . ?
Ti2 O13 C54 C56 73.9(17) . . . . ?
Ti2 O14 C57 C58 -45.5(8) . . . . ?
Ti3 O14 C57 C58 137.8(5) . . . . ?
Ti2 O14 C57 C59 79.2(7) . . . . ?
Ti3 O14 C57 C59 -97.5(6) . . . . ?
Ti3 O16 C60 C61 -123.7(7) . . . . ?
Ti3 O16 C60 C62 111.8(8) . . . . ?
Ti3 O17 C63 C64 101.6(9) . . . . ?
Ti3 O17 C63 C65 -137.3(7) . . . . ?
Ti4 O19 C66 C68 -107.1(7) . . . . ?
Ti4 O19 C66 C67 131.7(6) . . . . ?
Ti4 O20 C69 C70 90.5(7) . . . . ?
Ti4 O20 C69 C71 -146.7(6) . . . . ?
Ti5 O21 C72 C74 -43.2(8) . . . . ?
Ti4 O21 C72 C74 133.7(5) . . . . ?
Ti5 O21 C72 C73 80.8(7) . . . . ?
Ti4 O21 C72 C73 -102.3(5) . . . . ?
Ti6 O22 C75 C76 -85.1(6) . . . . ?
Ti4 O22 C75 C76 119.4(5) . . . . ?
Ti6 O22 C75 C77 36.8(8) . . . . ?
Ti4 O22 C75 C77 -118.7(5) . . . . ?
C78A O23 C78 C79 -64(3) . . . . ?
C78A O23 C78 C80' 93(3) . . . . ?
C78A O23 C78 C80 37.3(17) . . . . ?
C79 C78 C78A O23 140.0(17) . . . . ?
C80' C78 C78A O23 -106.3(14) . . . . ?
C80 C78 C78A O23 -99(2) . . . . ?
O23 C78 C78A C79 -140.0(17) . . . . ?
C80' C78 C78A C79 114(2) . . . . ?
C80 C78 C78A C79 121(2) . . . . ?
C79 C78 C78A C80 -121(2) . . . . ?
O23 C78 C78A C80 99(2) . . . . ?
C80' C78 C78A C80 -7(3) . . . . ?
C79 C78 C78A C80' -114(2) . . . . ?
O23 C78 C78A C80' 106.3(14) . . . . ?
C80 C78 C78A C80' 7(3) . . . . ?
Ti5 O23 C78A C78 -168.5(15) . . . . ?
C78 O23 C78A C79 31.3(16) . . . . ?
Ti5 O23 C78A C79 -137.2(11) . . . . ?
C78 O23 C78A C80 -113(3) . . . . ?
Ti5 O23 C78A C80 79(2) . . . . ?
C78 O23 C78A C80' -47.4(18) . . . . ?
Ti5 O23 C78A C80' 144.1(9) . . . . ?
O23 C78 C79 C78A 58(3) . . . . ?
C80' C78 C79 C78A -98(3) . . . . ?
C80 C78 C79 C78A -32.4(16) . . . . ?
O23 C78A C79 C78 -37.6(19) . . . . ?
C80 C78A C79 C78 95(3) . . . . ?
C80' C78A C79 C78 45(2) . . . . ?
C78 C78A C80 C80' 6(2) . . . . ?
O23 C78A C80 C80' 77.9(14) . . . . ?
C79 C78A C80 C80' -55(2) . . . . ?
O23 C78A C80 C78 72(2) . . . . ?
C79 C78A C80 C78 -61(3) . . . . ?
C80' C78A C80 C78 -6(2) . . . . ?
C78A C78 C80' C80 5.1(18) . . . . ?
C79 C78 C80' C80 95(3) . . . . ?
O23 C78 C80' C80 -67.6(19) . . . . ?
C79 C78 C80' C78A 90(3) . . . . ?
O23 C78 C80' C78A -73(2) . . . . ?
C80 C78 C80' C78A -5.1(18) . . . . ?
Ti6 O24 C81 C83 77.8(8) . . . . ?
Ti6 O24 C81 C82 -159.6(5) . . . . ?
Ti6 O25 C84 C85 -79.8(12) . . . . ?
Ti6 O25 C84 C86 167.5(5) . . . . ?
Ti6 O25 C84' C86 -171.9(6) . . . . ?
Ti6 O25 C84' C87 21(4) . . . . ?
O25 C84' C87 O26 -67(3) . . . . ?
C86 C84' C87 O26 130(2) . . . . ?
O25 C84' C87 C89 17(5) . . . 4_566 ?
C86 C84' C87 C89 -147(3) . . . 4_566 ?

_refine_diff_density_max         1.778
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1853117'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H128 N2 O25 Ti6'
_chemical_formula_weight         1685.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.227(5)
_cell_length_b                   25.660(5)
_cell_length_c                   29.043(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.67(3)
_cell_angle_gamma                90
_cell_volume                     18819(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    204
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             6128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.545
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54439
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             16332
_reflns_number_gt                9281
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16332
_refine_ls_number_parameters     907
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.205
_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 -0.38820(4) 0.43117(5) 0.38664(4) 0.0927(4) Uani 1 1 d . . . . .
Ti2 Ti -0.27320(4) 0.46430(4) 0.43929(4) 0.0773(3) Uani 1 1 d . . . . .
Ti3 Ti -0.31148(5) 0.34326(5) 0.37088(4) 0.0838(3) Uani 1 1 d . . . . .
Ti4 Ti -0.22190(5) 0.66426(5) 0.12982(4) 0.0880(4) Uani 1 1 d . . . . .
Ti5 Ti -0.13904(4) 0.57543(5) 0.13391(4) 0.0920(4) Uani 1 1 d . . . . .
Ti6 Ti -0.24349(4) 0.54262(5) 0.06029(4) 0.0763(3) Uani 1 1 d . . . . .
O1 O -0.22024(15) 0.40571(17) 0.46289(14) 0.0826(11) Uani 1 1 d . . . . .
O2 O -0.23244(15) 0.34289(16) 0.40754(13) 0.0818(11) Uani 1 1 d . . . . .
O3 O -0.19426(17) 0.68151(17) 0.06829(13) 0.0840(11) Uani 1 1 d . . . . .
O4 O -0.13309(15) 0.61942(18) 0.07091(14) 0.0858(12) Uani 1 1 d . . . . .
O5 O -0.31218(14) 0.41534(15) 0.39568(13) 0.0781(11) Uani 1 1 d . . . . .
O6 O -0.24280(16) 0.50455(17) 0.40540(15) 0.0948(13) Uani 1 1 d . . . . .
O7 O -0.250000 0.4898(2) 0.500000 0.0790(15) Uani 1 2 d S T P . .
O8 O -0.34750(15) 0.48760(17) 0.42947(15) 0.0884(12) Uani 1 1 d . . . . .
O9 O -0.29731(17) 0.35842(18) 0.31525(14) 0.0998(13) Uani 1 1 d . . . . .
O10 O -0.31662(18) 0.27456(19) 0.36080(15) 0.1010(14) Uani 1 1 d . . . . .
O11 O -0.31879(15) 0.32418(16) 0.44093(14) 0.0818(11) Uani 1 1 d . . . . .
O12 O -0.38908(16) 0.36190(19) 0.35343(14) 0.0980(13) Uani 1 1 d . . . . .
O13 O -0.4541(2) 0.4346(3) 0.3936(2) 0.1754(19) Uani 1 1 d . . . . .
O14 O -0.37408(15) 0.38610(18) 0.45332(14) 0.0864(12) Uani 1 1 d . . . . .
O15 O -0.06892(17) 0.5689(2) 0.14142(16) 0.1145(16) Uani 1 1 d . . . . .
O16 O -0.1401(2) 0.5378(2) 0.18575(16) 0.1274(18) Uani 1 1 d . U . . .
O17 O -0.2195(2) 0.7342(2) 0.13662(16) 0.1200(16) Uani 1 1 d . U . . .
O18 O -0.29391(15) 0.66510(17) 0.07901(13) 0.0859(12) Uani 1 1 d . . . . .
O19 O -0.29220(15) 0.60039(17) 0.02686(13) 0.0821(11) Uani 1 1 d . . . . .
O20 O -0.250000 0.5170(2) 0.000000 0.0775(15) Uani 1 2 d S T P . .
O21 O -0.28370(17) 0.50175(19) 0.08342(16) 0.1025(14) Uani 1 1 d . . . . .
O22 O -0.14669(16) 0.64514(19) 0.16317(13) 0.0993(14) Uani 1 1 d . . . . .
O23 O -0.21510(14) 0.59185(16) 0.10805(12) 0.0769(10) Uani 1 1 d . . . . .
O24 O -0.25185(18) 0.6488(2) 0.17627(14) 0.1095(15) Uani 1 1 d . U . . .
O25 O -0.4007(2) 0.4703(2) 0.33446(17) 0.1256(18) Uani 1 1 d . U . . .
O26 O -0.16975(15) 0.51865(17) 0.08555(14) 0.0870(12) Uani 1 1 d . . . . .
C1 C -0.0226(4) 0.1851(4) 0.5313(5) 0.185(5) Uani 1 1 d . . . . .
C2 C -0.0384(4) 0.2215(5) 0.5603(3) 0.166(4) Uani 1 1 d . . . . .
C3 C -0.0794(3) 0.2570(4) 0.5378(3) 0.140(3) Uani 1 1 d . . . . .
C4 C -0.1053(3) 0.2546(3) 0.4898(3) 0.112(2) Uani 1 1 d . . . . .
C5 C -0.0896(4) 0.2158(4) 0.4635(3) 0.155(4) Uani 1 1 d . . . . .
C6 C -0.0499(4) 0.1803(5) 0.4823(4) 0.191(5) Uani 1 1 d . . . . .
C7 C 0.0466(5) 0.1134(6) 0.5213(5) 0.216(4) Uani 1 1 d . . . . .
C9 C -0.1475(3) 0.2903(3) 0.4651(2) 0.0910(19) Uani 1 1 d . . . . .
C10 C -0.1691(2) 0.3312(2) 0.4819(2) 0.0729(15) Uani 1 1 d . . . . .
C12 C -0.2097(2) 0.3615(3) 0.4483(2) 0.0724(15) Uani 1 1 d . . . . .
C13 C -0.0909(3) 0.7481(3) 0.0262(3) 0.101(2) Uani 1 1 d . . . . .
C14 C -0.0778(4) 0.7429(5) 0.0759(3) 0.176(5) Uani 1 1 d . . . . .
C15 C -0.0401(5) 0.7769(5) 0.1038(3) 0.206(6) Uani 1 1 d . . . . .
C16 C -0.0105(4) 0.8108(4) 0.0857(4) 0.151(4) Uani 1 1 d . . . . .
C17 C -0.0210(5) 0.8131(4) 0.0372(4) 0.176(5) Uani 1 1 d . . . . .
C18 C -0.0629(3) 0.7827(4) 0.0074(3) 0.140(3) Uani 1 1 d . . . . .
C22 C -0.1291(2) 0.7147(3) -0.0072(2) 0.0860(18) Uani 1 1 d . . . . .
C23 C -0.1585(2) 0.6746(2) 0.00240(19) 0.0769(16) Uani 1 1 d . . . . .
C24 C -0.1616(3) 0.6573(3) 0.0516(2) 0.0798(17) Uani 1 1 d . . . . .
C25 C -0.3050(6) 0.4836(7) 0.1213(4) 0.208(7) Uani 1 1 d . . . . .
C26 C -0.3185(4) 0.2233(4) 0.3790(3) 0.129(3) Uani 1 1 d . . . . .
C27 C -0.3354(6) 0.1866(4) 0.3364(4) 0.213(6) Uani 1 1 d . . . . .
C28 C -0.2670(4) 0.2100(4) 0.4144(4) 0.186(5) Uani 1 1 d . . . . .
C29 C -0.2814(4) 0.3288(4) 0.2790(3) 0.147(4) Uani 1 1 d . . . . .
C30 C -0.3428(2) 0.3478(3) 0.4662(2) 0.0764(16) Uani 1 1 d . . . . .
C31 C -0.3713(3) 0.5342(4) 0.4459(3) 0.136(3) Uani 1 1 d . . . . .
C33 C -0.1924(2) 0.6458(3) -0.0367(2) 0.0745(15) Uani 1 1 d . . . . .
C34 C -0.2097(5) 0.7835(5) 0.1150(4) 0.179(4) Uani 1 1 d . U . . .
C35 C -0.2542(6) 0.7948(5) 0.0774(5) 0.259(8) Uani 1 1 d . U . . .
C36 C -0.1404(3) 0.4745(4) 0.0731(3) 0.127(3) Uani 1 1 d . . . . .
C37 C -0.1747(4) 0.4260(4) 0.0660(4) 0.165(4) Uani 1 1 d . . . . .
C38 C -0.1207(3) 0.4905(4) 0.0303(3) 0.144(3) Uani 1 1 d . . . . .
C39 C -0.0249(4) 0.5796(5) 0.1222(3) 0.155(4) Uani 1 1 d . . . . .
C40 C 0.0092(4) 0.5293(6) 0.1338(6) 0.248(7) Uani 1 1 d . . . . .
C41 C -0.1098(4) 0.6641(5) 0.2086(3) 0.152(4) Uani 1 1 d . . . . .
C42 C -0.1354(5) 0.6584(5) 0.2489(3) 0.199(5) Uani 1 1 d . . . . .
C43 C -0.0888(5) 0.7159(5) 0.2008(4) 0.185(5) Uani 1 1 d . . . . .
C44 C -0.4344(4) 0.3404(4) 0.3171(3) 0.148(4) Uani 1 1 d . . . . .
C45 C -0.4257(5) 0.3367(6) 0.2717(4) 0.222(6) Uani 1 1 d . . . . .
C46 C -0.4560(4) 0.2949(5) 0.3356(4) 0.203(6) Uani 1 1 d . . . . .
C47 C -0.2318(4) 0.5158(6) 0.3605(4) 0.171(4) Uani 1 1 d . U . . .
C48 C -0.3391(5) 0.5819(4) 0.4401(5) 0.195(5) Uani 1 1 d . . . . .
C49 C -0.2218(5) 0.3235(6) 0.2953(4) 0.213(6) Uani 1 1 d . . . . .
C50 C -0.3754(4) 0.5219(4) 0.4969(3) 0.157(4) Uani 1 1 d . . . . .
C51 C -0.4918(4) 0.4117(5) 0.4177(4) 0.1754(19) Uani 1 1 d . . . . .
C52 C -0.4971(3) 0.4400(5) 0.4548(4) 0.1754(19) Uani 1 1 d . . . . .
C53 C -0.1937(6) 0.5597(6) 0.3673(5) 0.230(6) Uani 1 1 d . . . . .
C54 C -0.3886(6) 0.5083(6) 0.3061(5) 0.205(5) Uani 1 1 d . U . . .
C55 C -0.4259(7) 0.5485(7) 0.2973(6) 0.308(9) Uani 1 1 d . U . . .
C56 C -0.3710(8) 0.4850(7) 0.2649(5) 0.286(9) Uani 1 1 d . . . . .
C57 C -0.2992(5) 0.3564(6) 0.2327(3) 0.212(6) Uani 1 1 d . . . . .
C58 C -0.2077(8) 0.4725(7) 0.3464(6) 0.277(8) Uani 1 1 d . U . . .
C59 C -0.3523(8) 0.5198(10) 0.1231(8) 0.189(11) Uani 0.5 1 d . . P . .
C59' C -0.2835(19) 0.5016(19) 0.1615(18) 0.34(2) Uiso 0.5 1 d . . P . .
C60 C -0.3324(8) 0.4343(7) 0.1071(7) 0.288(9) Uani 1 1 d . . . . .
C62 C -0.3179(8) 0.7029(8) 0.1896(8) 0.318(9) Uani 1 1 d . U . . .
C63 C -0.1926(8) 0.8238(5) 0.1523(5) 0.275(8) Uani 1 1 d . . . . .
C66 C 0.0321(14) 0.8495(15) 0.1677(9) 0.228(8) Uani 0.5 1 d D U P . .
C66' C 0.032(2) 0.837(2) 0.1996(18) 0.34(3) Uiso 0.5 1 d . . P . .
C67 C 0.0106(5) 0.0692(5) 0.5198(5) 0.216(4) Uani 1 1 d . . . . .
C68 C 0.0232(9) 0.1361(9) 0.6340(6) 0.298(8) Uani 1 1 d . . . . .
C69 C 0.0073(5) 0.6262(7) 0.1445(5) 0.251(8) Uani 1 1 d . . . . .
C70 C -0.5423(3) 0.4018(5) 0.3840(4) 0.1754(19) Uani 1 1 d . . . . .
C71 C 0.0460(9) 0.1578(9) 0.6022(8) 0.298(8) Uani 1 1 d . U . . .
C72 C 0.0674(7) 0.8036(8) 0.1779(7) 0.283(8) Uani 1 1 d . U . . .
C73 C 0.0743(6) 0.8733(8) 0.0917(6) 0.246(6) Uani 1 1 d . U . . .
C74 C 0.0421(9) 0.9125(9) 0.0975(9) 0.359(11) Uani 1 1 d . U . . .
C78 C -0.0958(9) 0.5189(8) 0.2682(6) 0.322(9) Uani 1 1 d . U . . .
C79 C -0.1121(7) 0.4973(7) 0.2168(5) 0.242(6) Uani 1 1 d . U . . .
C80 C -0.1411(10) 0.4559(7) 0.2193(7) 0.357(11) Uani 1 1 d . U . . .
C81 C -0.2893(6) 0.6591(8) 0.2023(5) 0.225(5) Uani 1 1 d . U . . .
C82 C -0.2913(8) 0.6174(9) 0.2333(6) 0.333(10) Uani 1 1 d . U . . .
N1 N 0.0177(5) 0.1518(5) 0.5521(4) 0.270(6) Uani 1 1 d . U . . .
N2 N 0.0296(4) 0.8400(5) 0.1164(4) 0.211(4) Uani 1 1 d D 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 O25 1.773(5) . ?
Ti1 O13 1.795(6) . ?
Ti1 O5 1.981(4) . ?
Ti1 O12 2.019(5) . ?
Ti1 O8 2.016(5) . ?
Ti1 O14 2.199(4) . ?
Ti1 Ti2 3.1090(18) . ?
Ti1 Ti3 3.1376(18) . ?
Ti2 O6 1.759(4) . ?
Ti2 O7 1.824(2) . ?
Ti2 O5 1.878(4) . ?
Ti2 O8 1.984(4) . ?
Ti2 O1 2.036(4) . ?
Ti3 O10 1.786(5) . ?
Ti3 O9 1.795(4) . ?
Ti3 O5 1.987(4) . ?
Ti3 O12 2.018(4) . ?
Ti3 O2 2.059(4) . ?
Ti3 O11 2.151(4) . ?
Ti4 O24 1.779(4) . ?
Ti4 O17 1.806(5) . ?
Ti4 O23 1.986(4) . ?
Ti4 O22 2.009(4) . ?
Ti4 O18 2.059(4) . ?
Ti4 O3 2.148(4) . ?
Ti4 Ti5 3.1293(18) . ?
Ti5 O16 1.795(5) . ?
Ti5 O15 1.800(5) . ?
Ti5 O23 1.978(4) . ?
Ti5 O22 2.014(5) . ?
Ti5 O26 2.033(4) . ?
Ti5 O4 2.191(4) . ?
Ti5 Ti6 3.1017(19) . ?
Ti6 O21 1.745(4) . ?
Ti6 O20 1.834(2) . ?
Ti6 O23 1.875(4) . ?
Ti6 O26 1.972(4) . ?
Ti6 O19 2.025(4) . ?
O1 C12 1.268(7) . ?
O2 C12 1.266(6) . ?
O3 C24 1.257(7) . ?
O4 C24 1.260(7) . ?
O6 C47 1.437(10) . ?
O8 C31 1.486(9) . ?
O9 C29 1.448(9) . ?
O10 C26 1.423(9) . ?
O11 C30 1.248(7) . ?
O12 C44 1.468(8) . ?
O13 C51 1.479(11) . ?
O14 C30 1.269(7) . ?
O15 C39 1.438(10) . ?
O16 C79 1.441(14) . ?
O17 C34 1.464(12) . ?
O18 C33 1.285(6) 2_455 ?
O19 C33 1.289(7) 2_455 ?
O21 C25 1.440(11) . ?
O22 C41 1.491(8) . ?
O24 C81 1.416(13) . ?
O25 C54 1.369(13) . ?
O26 C36 1.469(8) . ?
C1 N1 1.368(11) . ?
C1 C2 1.396(13) . ?
C1 C6 1.415(13) . ?
C2 C3 1.426(11) . ?
C3 C4 1.378(9) . ?
C4 C5 1.385(10) . ?
C4 C9 1.465(9) . ?
C5 C6 1.379(11) . ?
C7 C67 1.469(15) . ?
C7 N1 1.645(15) . ?
C9 C10 1.346(8) . ?
C10 C12 1.459(8) . ?
C10 C30 1.516(8) 2_456 ?
C13 C18 1.358(9) . ?
C13 C14 1.397(10) . ?
C13 C22 1.466(8) . ?
C14 C15 1.401(11) . ?
C15 C16 1.361(12) . ?
C16 C17 1.361(12) . ?
C16 N2 1.399(11) . ?
C17 C18 1.432(11) . ?
C22 C23 1.358(8) . ?
C23 C33 1.443(7) . ?
C23 C24 1.520(8) . ?
C25 C59' 1.24(5) . ?
C25 C59 1.56(2) . ?
C25 C60 1.460(19) . ?
C26 C28 1.500(12) . ?
C26 C27 1.522(11) . ?
C29 C57 1.480(12) . ?
C29 C49 1.513(13) . ?
C31 C48 1.522(13) . ?
C31 C50 1.547(11) . ?
C34 C35 1.396(15) . ?
C34 C63 1.479(14) . ?
C36 C38 1.527(11) . ?
C36 C37 1.517(12) . ?
C39 C40 1.554(16) . ?
C39 C69 1.504(15) . ?
C41 C43 1.480(14) . ?
C41 C42 1.506(13) . ?
C44 C45 1.401(13) . ?
C44 C46 1.461(12) . ?
C47 C58 1.393(17) . ?
C47 C53 1.484(16) . ?
C51 C52 1.338(13) . ?
C51 C70 1.442(12) . ?
C54 C55 1.397(18) . ?
C54 C56 1.517(18) . ?
C59 C59' 1.91(5) . ?
C62 C81 1.35(2) . ?
C66 N2 1.493(19) . ?
C66 C72 1.48(4) . ?
C66' C72 1.52(5) . ?
C68 C71 1.35(3) . ?
C71 N1 1.45(2) . ?
C73 C74 1.35(2) . ?
C73 N2 1.755(18) . ?
C78 C79 1.54(2) . ?
C79 C80 1.32(2) . ?
C81 C82 1.41(2) . ?

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
O25 Ti1 O13 96.2(3) . . ?
O25 Ti1 O5 100.2(2) . . ?
O13 Ti1 O5 163.7(3) . . ?
O25 Ti1 O12 96.6(2) . . ?
O13 Ti1 O12 102.1(3) . . ?
O5 Ti1 O12 76.36(17) . . ?
O25 Ti1 O8 93.8(2) . . ?
O13 Ti1 O8 105.1(3) . . ?
O5 Ti1 O8 73.70(16) . . ?
O12 Ti1 O8 149.60(17) . . ?
O25 Ti1 O14 177.0(2) . . ?
O13 Ti1 O14 82.2(2) . . ?
O5 Ti1 O14 81.46(15) . . ?
O12 Ti1 O14 86.28(18) . . ?
O8 Ti1 O14 84.22(17) . . ?
O25 Ti1 Ti2 101.32(19) . . ?
O13 Ti1 Ti2 140.0(2) . . ?
O5 Ti1 Ti2 35.23(12) . . ?
O12 Ti1 Ti2 111.10(12) . . ?
O8 Ti1 Ti2 38.62(11) . . ?
O14 Ti1 Ti2 78.49(11) . . ?
O25 Ti1 Ti3 105.07(18) . . ?
O13 Ti1 Ti3 136.6(3) . . ?
O5 Ti1 Ti3 37.81(12) . . ?
O12 Ti1 Ti3 38.97(12) . . ?
O8 Ti1 Ti3 110.66(12) . . ?
O14 Ti1 Ti3 77.78(12) . . ?
Ti2 Ti1 Ti3 72.14(4) . . ?
O6 Ti2 O7 104.31(19) . . ?
O6 Ti2 O5 105.17(19) . . ?
O7 Ti2 O5 150.49(17) . . ?
O6 Ti2 O8 108.58(19) . . ?
O7 Ti2 O8 95.12(15) . . ?
O5 Ti2 O8 76.71(18) . . ?
O6 Ti2 O1 104.52(19) . . ?
O7 Ti2 O1 85.42(18) . . ?
O5 Ti2 O1 86.02(17) . . ?
O8 Ti2 O1 145.61(17) . . ?
O6 Ti2 Ti1 114.29(15) . . ?
O7 Ti2 Ti1 126.84(6) . . ?
O5 Ti2 Ti1 37.48(11) . . ?
O8 Ti2 Ti1 39.38(13) . . ?
O1 Ti2 Ti1 116.53(13) . . ?
O10 Ti3 O9 95.2(2) . . ?
O10 Ti3 O5 166.05(19) . . ?
O9 Ti3 O5 98.57(19) . . ?
O10 Ti3 O12 99.6(2) . . ?
O9 Ti3 O12 99.36(19) . . ?
O5 Ti3 O12 76.28(17) . . ?
O10 Ti3 O2 95.81(19) . . ?
O9 Ti3 O2 92.42(18) . . ?
O5 Ti3 O2 85.60(16) . . ?
O12 Ti3 O2 159.62(18) . . ?
O10 Ti3 O11 84.74(19) . . ?
O9 Ti3 O11 173.41(19) . . ?
O5 Ti3 O11 81.77(16) . . ?
O12 Ti3 O11 87.13(16) . . ?
O2 Ti3 O11 81.04(15) . . ?
O10 Ti3 Ti1 135.27(16) . . ?
O9 Ti3 Ti1 105.80(16) . . ?
O5 Ti3 Ti1 37.69(11) . . ?
O12 Ti3 Ti1 39.02(13) . . ?
O2 Ti3 Ti1 121.58(12) . . ?
O11 Ti3 Ti1 78.52(12) . . ?
O24 Ti4 O17 98.5(2) . . ?
O24 Ti4 O23 97.4(2) . . ?
O17 Ti4 O23 164.1(2) . . ?
O24 Ti4 O22 99.03(19) . . ?
O17 Ti4 O22 100.9(2) . . ?
O23 Ti4 O22 76.36(17) . . ?
O24 Ti4 O18 92.20(19) . . ?
O17 Ti4 O18 93.8(2) . . ?
O23 Ti4 O18 85.72(16) . . ?
O22 Ti4 O18 159.88(17) . . ?
O24 Ti4 O3 173.62(19) . . ?
O17 Ti4 O3 82.9(2) . . ?
O23 Ti4 O3 81.28(16) . . ?
O22 Ti4 O3 86.75(17) . . ?
O18 Ti4 O3 81.49(16) . . ?
O24 Ti4 Ti5 104.67(17) . . ?
O17 Ti4 Ti5 135.77(19) . . ?
O23 Ti4 Ti5 37.77(11) . . ?
O22 Ti4 Ti5 38.98(13) . . ?
O18 Ti4 Ti5 121.86(13) . . ?
O3 Ti4 Ti5 78.15(13) . . ?
O16 Ti5 O15 95.5(2) . . ?
O16 Ti5 O23 100.9(2) . . ?
O15 Ti5 O23 163.4(2) . . ?
O16 Ti5 O22 95.6(2) . . ?
O15 Ti5 O22 104.3(2) . . ?
O23 Ti5 O22 76.45(17) . . ?
O16 Ti5 O26 95.8(2) . . ?
O15 Ti5 O26 102.6(2) . . ?
O23 Ti5 O26 73.71(16) . . ?
O22 Ti5 O26 149.57(17) . . ?
O16 Ti5 O4 176.6(2) . . ?
O15 Ti5 O4 81.28(19) . . ?
O23 Ti5 O4 82.26(15) . . ?
O22 Ti5 O4 86.13(17) . . ?
O26 Ti5 O4 84.07(17) . . ?
O16 Ti5 Ti6 102.77(18) . . ?
O15 Ti5 Ti6 137.84(17) . . ?
O23 Ti5 Ti6 35.28(11) . . ?
O22 Ti5 Ti6 111.22(12) . . ?
O26 Ti5 Ti6 38.54(11) . . ?
O4 Ti5 Ti6 79.23(11) . . ?
O16 Ti5 Ti4 104.76(18) . . ?
O15 Ti5 Ti4 138.48(19) . . ?
O23 Ti5 Ti4 37.96(12) . . ?
O22 Ti5 Ti4 38.88(12) . . ?
O26 Ti5 Ti4 110.75(12) . . ?
O4 Ti5 Ti4 78.38(12) . . ?
Ti6 Ti5 Ti4 72.34(4) . . ?
O21 Ti6 O20 104.0(2) . . ?
O21 Ti6 O23 106.29(19) . . ?
O20 Ti6 O23 149.68(18) . . ?
O21 Ti6 O26 107.6(2) . . ?
O20 Ti6 O26 94.17(14) . . ?
O23 Ti6 O26 77.37(17) . . ?
O21 Ti6 O19 104.8(2) . . ?
O20 Ti6 O19 85.42(18) . . ?
O23 Ti6 O19 86.25(17) . . ?
O26 Ti6 O19 146.59(18) . . ?
O21 Ti6 Ti5 114.25(16) . . ?
O20 Ti6 Ti5 126.33(6) . . ?
O23 Ti6 Ti5 37.53(11) . . ?
O26 Ti6 Ti5 39.97(13) . . ?
O19 Ti6 Ti5 117.20(13) . . ?
C12 O1 Ti2 137.6(4) . . ?
C12 O2 Ti3 129.5(4) . . ?
C24 O3 Ti4 129.5(4) . . ?
C24 O4 Ti5 126.9(4) . . ?
Ti2 O5 Ti3 144.1(2) . . ?
Ti2 O5 Ti1 107.28(19) . . ?
Ti3 O5 Ti1 104.49(18) . . ?
C47 O6 Ti2 149.0(6) . . ?
Ti2 O7 Ti2 138.0(3) . 2_456 ?
C31 O8 Ti2 132.7(5) . . ?
C31 O8 Ti1 125.2(5) . . ?
Ti2 O8 Ti1 102.0(2) . . ?
C29 O9 Ti3 135.3(5) . . ?
C26 O10 Ti3 149.3(5) . . ?
C30 O11 Ti3 129.4(4) . . ?
C44 O12 Ti3 131.2(5) . . ?
C44 O12 Ti1 125.2(5) . . ?
Ti3 O12 Ti1 102.01(18) . . ?
C51 O13 Ti1 145.2(7) . . ?
C30 O14 Ti1 127.5(4) . . ?
C39 O15 Ti5 146.8(5) . . ?
C79 O16 Ti5 142.3(8) . . ?
C34 O17 Ti4 144.7(6) . . ?
C33 O18 Ti4 130.3(4) 2_455 . ?
C33 O19 Ti6 138.6(4) 2_455 . ?
Ti6 O20 Ti6 138.1(3) . 2_455 ?
C25 O21 Ti6 152.6(7) . . ?
C41 O22 Ti4 131.6(5) . . ?
C41 O22 Ti5 123.3(5) . . ?
Ti4 O22 Ti5 102.13(19) . . ?
Ti6 O23 Ti5 107.19(19) . . ?
Ti6 O23 Ti4 144.5(2) . . ?
Ti5 O23 Ti4 104.27(18) . . ?
C81 O24 Ti4 151.0(8) . . ?
C54 O25 Ti1 154.1(7) . . ?
C36 O26 Ti6 132.5(4) . . ?
C36 O26 Ti5 125.9(4) . . ?
Ti6 O26 Ti5 101.49(19) . . ?
N1 C1 C2 118.1(12) . . ?
N1 C1 C6 120.8(11) . . ?
C2 C1 C6 120.9(8) . . ?
C1 C2 C3 117.5(9) . . ?
C4 C3 C2 122.7(8) . . ?
C3 C4 C5 116.9(7) . . ?
C3 C4 C9 124.6(7) . . ?
C5 C4 C9 118.5(7) . . ?
C6 C5 C4 124.2(9) . . ?
C5 C6 C1 117.6(9) . . ?
C67 C7 N1 95.3(10) . . ?
C10 C9 C4 130.3(6) . . ?
C9 C10 C12 118.5(6) . . ?
C9 C10 C30 125.8(6) . 2_456 ?
C12 C10 C30 115.6(5) . 2_456 ?
O2 C12 O1 124.1(5) . . ?
O2 C12 C10 119.9(6) . . ?
O1 C12 C10 116.0(5) . . ?
C18 C13 C14 117.9(7) . . ?
C18 C13 C22 117.7(7) . . ?
C14 C13 C22 124.1(7) . . ?
C13 C14 C15 118.5(9) . . ?
C16 C15 C14 124.2(9) . . ?
C17 C16 C15 116.7(9) . . ?
C17 C16 N2 123.0(10) . . ?
C15 C16 N2 120.3(11) . . ?
C16 C17 C18 120.7(9) . . ?
C13 C18 C17 121.6(8) . . ?
C23 C22 C13 129.2(6) . . ?
C22 C23 C33 119.5(5) . . ?
C22 C23 C24 126.2(5) . . ?
C33 C23 C24 114.3(5) . . ?
O4 C24 O3 126.5(6) . . ?
O4 C24 C23 117.8(6) . . ?
O3 C24 C23 115.6(6) . . ?
C59' C25 O21 115(2) . . ?
C59' C25 C59 85(3) . . ?
O21 C25 C59 108.0(14) . . ?
C59' C25 C60 131(3) . . ?
O21 C25 C60 109.0(12) . . ?
C59 C25 C60 101.1(15) . . ?
O10 C26 C28 110.5(8) . . ?
O10 C26 C27 107.7(7) . . ?
C28 C26 C27 115.3(10) . . ?
O9 C29 C57 109.1(8) . . ?
O9 C29 C49 107.2(8) . . ?
C57 C29 C49 111.9(9) . . ?
O11 C30 O14 126.2(6) . . ?
O11 C30 C10 116.6(6) . 2_456 ?
O14 C30 C10 117.1(6) . 2_456 ?
O8 C31 C48 108.5(7) . . ?
O8 C31 C50 106.7(7) . . ?
C48 C31 C50 117.0(10) . . ?
O19 C33 O18 122.5(5) 2_455 2_455 ?
O19 C33 C23 116.9(5) 2_455 . ?
O18 C33 C23 120.5(6) 2_455 . ?
C35 C34 C63 116.9(13) . . ?
C35 C34 O17 108.1(11) . . ?
C63 C34 O17 110.0(10) . . ?
O26 C36 C38 107.9(7) . . ?
O26 C36 C37 109.6(7) . . ?
C38 C36 C37 115.4(9) . . ?
O15 C39 C40 103.4(10) . . ?
O15 C39 C69 113.7(9) . . ?
C40 C39 C69 110.1(10) . . ?
C43 C41 O22 109.7(8) . . ?
C43 C41 C42 118.0(10) . . ?
O22 C41 C42 109.8(8) . . ?
C45 C44 C46 118.1(11) . . ?
C45 C44 O12 113.3(9) . . ?
C46 C44 O12 110.8(7) . . ?
C58 C47 O6 109.0(12) . . ?
C58 C47 C53 107.5(11) . . ?
O6 C47 C53 109.0(10) . . ?
C52 C51 C70 111.6(9) . . ?
C52 C51 O13 113.2(11) . . ?
C70 C51 O13 111.0(9) . . ?
O25 C54 C55 111.8(13) . . ?
O25 C54 C56 111.3(13) . . ?
C55 C54 C56 119.7(14) . . ?
C25 C59 C59' 40.4(15) . . ?
C25 C59' C59 55(2) . . ?
N2 C66 C72 86(2) . . ?
C68 C71 N1 116(3) . . ?
C66' C72 C66 38(2) . . ?
C74 C73 N2 78.5(15) . . ?
C80 C79 C78 104.4(15) . . ?
C80 C79 O16 114.3(17) . . ?
C78 C79 O16 108.0(15) . . ?
C62 C81 C82 134.0(17) . . ?
C62 C81 O24 115.1(15) . . ?
C82 C81 O24 110.6(15) . . ?
C1 N1 C71 120.1(12) . . ?
C1 N1 C7 123.2(11) . . ?
C71 N1 C7 115.0(11) . . ?
C16 N2 C66 123.1(14) . . ?
C16 N2 C73 118.1(11) . . ?
C66 N2 C73 118.4(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Ti2 O5 Ti3 98.3(4) . . . . ?
O7 Ti2 O5 Ti3 -79.1(5) . . . . ?
O8 Ti2 O5 Ti3 -155.7(4) . . . . ?
O1 Ti2 O5 Ti3 -5.7(3) . . . . ?
Ti1 Ti2 O5 Ti3 -151.4(5) . . . . ?
O6 Ti2 O5 Ti1 -110.3(2) . . . . ?
O7 Ti2 O5 Ti1 72.3(4) . . . . ?
O8 Ti2 O5 Ti1 -4.32(17) . . . . ?
O1 Ti2 O5 Ti1 145.73(19) . . . . ?
O7 Ti2 O6 C47 173.5(11) . . . . ?
O5 Ti2 O6 C47 -5.2(12) . . . . ?
O8 Ti2 O6 C47 -86.0(12) . . . . ?
O1 Ti2 O6 C47 84.6(12) . . . . ?
Ti1 Ti2 O6 C47 -44.0(12) . . . . ?
O6 Ti2 O7 Ti2 -138.31(16) . . . 2_456 ?
O5 Ti2 O7 Ti2 39.1(3) . . . 2_456 ?
O8 Ti2 O7 Ti2 111.01(13) . . . 2_456 ?
O1 Ti2 O7 Ti2 -34.48(11) . . . 2_456 ?
Ti1 Ti2 O7 Ti2 85.51(13) . . . 2_456 ?
O10 Ti3 O9 C29 -14.6(8) . . . . ?
O5 Ti3 O9 C29 167.4(7) . . . . ?
O12 Ti3 O9 C29 -115.2(8) . . . . ?
O2 Ti3 O9 C29 81.5(8) . . . . ?
Ti1 Ti3 O9 C29 -154.7(7) . . . . ?
O9 Ti3 O10 C26 165.6(10) . . . . ?
O5 Ti3 O10 C26 -22.6(16) . . . . ?
O12 Ti3 O10 C26 -94.0(10) . . . . ?
O2 Ti3 O10 C26 72.6(10) . . . . ?
O11 Ti3 O10 C26 -7.8(10) . . . . ?
Ti1 Ti3 O10 C26 -75.7(11) . . . . ?
O25 Ti1 O13 C51 165.0(12) . . . . ?
O5 Ti1 O13 C51 -16(2) . . . . ?
O12 Ti1 O13 C51 66.9(12) . . . . ?
O8 Ti1 O13 C51 -99.5(12) . . . . ?
O14 Ti1 O13 C51 -17.6(12) . . . . ?
Ti2 Ti1 O13 C51 -79.2(13) . . . . ?
Ti3 Ti1 O13 C51 45.3(13) . . . . ?
O16 Ti5 O15 C39 176.1(11) . . . . ?
O23 Ti5 O15 C39 3.7(16) . . . . ?
O22 Ti5 O15 C39 -86.7(11) . . . . ?
O26 Ti5 O15 C39 78.9(11) . . . . ?
O4 Ti5 O15 C39 -3.0(11) . . . . ?
Ti6 Ti5 O15 C39 60.2(12) . . . . ?
Ti4 Ti5 O15 C39 -64.3(12) . . . . ?
O15 Ti5 O16 C79 -25.2(15) . . . . ?
O23 Ti5 O16 C79 152.6(15) . . . . ?
O22 Ti5 O16 C79 -130.1(15) . . . . ?
O26 Ti5 O16 C79 78.1(15) . . . . ?
Ti6 Ti5 O16 C79 116.6(15) . . . . ?
Ti4 Ti5 O16 C79 -168.6(15) . . . . ?
O24 Ti4 O17 C34 -168.9(11) . . . . ?
O23 Ti4 O17 C34 11.6(16) . . . . ?
O22 Ti4 O17 C34 90.1(11) . . . . ?
O18 Ti4 O17 C34 -76.1(11) . . . . ?
O3 Ti4 O17 C34 4.8(11) . . . . ?
Ti5 Ti4 O17 C34 69.7(12) . . . . ?
O21 Ti6 O20 Ti6 139.37(17) . . . 2_455 ?
O23 Ti6 O20 Ti6 -39.3(3) . . . 2_455 ?
O26 Ti6 O20 Ti6 -111.27(13) . . . 2_455 ?
O19 Ti6 O20 Ti6 35.23(12) . . . 2_455 ?
Ti5 Ti6 O20 Ti6 -85.46(13) . . . 2_455 ?
O20 Ti6 O21 C25 174.6(17) . . . . ?
O23 Ti6 O21 C25 -6.1(17) . . . . ?
O26 Ti6 O21 C25 75.5(17) . . . . ?
O19 Ti6 O21 C25 -96.5(17) . . . . ?
Ti5 Ti6 O21 C25 33.1(17) . . . . ?
O21 Ti6 O23 Ti5 108.8(2) . . . . ?
O20 Ti6 O23 Ti5 -72.6(4) . . . . ?
O26 Ti6 O23 Ti5 3.83(17) . . . . ?
O19 Ti6 O23 Ti5 -146.86(19) . . . . ?
O21 Ti6 O23 Ti4 -99.9(4) . . . . ?
O20 Ti6 O23 Ti4 78.8(5) . . . . ?
O26 Ti6 O23 Ti4 155.2(4) . . . . ?
O19 Ti6 O23 Ti4 4.5(3) . . . . ?
Ti5 Ti6 O23 Ti4 151.3(5) . . . . ?
O17 Ti4 O24 C81 40.5(17) . . . . ?
O23 Ti4 O24 C81 -139.7(16) . . . . ?
O22 Ti4 O24 C81 143.0(16) . . . . ?
O18 Ti4 O24 C81 -53.7(17) . . . . ?
Ti5 Ti4 O24 C81 -177.5(16) . . . . ?
O13 Ti1 O25 C54 137.8(18) . . . . ?
O5 Ti1 O25 C54 -41.9(18) . . . . ?
O12 Ti1 O25 C54 -119.1(18) . . . . ?
O8 Ti1 O25 C54 32.2(18) . . . . ?
Ti2 Ti1 O25 C54 -6.0(18) . . . . ?
Ti3 Ti1 O25 C54 -80.4(18) . . . . ?
N1 C1 C2 C3 178.1(12) . . . . ?
C6 C1 C2 C3 -6(2) . . . . ?
C1 C2 C3 C4 3.6(18) . . . . ?
C2 C3 C4 C5 -0.4(16) . . . . ?
C2 C3 C4 C9 -179.8(10) . . . . ?
C3 C4 C5 C6 -0.4(17) . . . . ?
C9 C4 C5 C6 179.1(11) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
N1 C1 C6 C5 -178.9(13) . . . . ?
C2 C1 C6 C5 6(2) . . . . ?
C3 C4 C9 C10 0.8(14) . . . . ?
C5 C4 C9 C10 -178.7(8) . . . . ?
C4 C9 C10 C12 177.5(7) . . . . ?
C4 C9 C10 C30 -5.6(12) . . . 2_456 ?
Ti3 O2 C12 O1 -42.9(8) . . . . ?
Ti3 O2 C12 C10 136.1(5) . . . . ?
Ti2 O1 C12 O2 4.6(9) . . . . ?
Ti2 O1 C12 C10 -174.4(4) . . . . ?
C9 C10 C12 O2 16.2(8) . . . . ?
C30 C10 C12 O2 -160.9(5) 2_456 . . . ?
C9 C10 C12 O1 -164.7(6) . . . . ?
C30 C10 C12 O1 18.2(8) 2_456 . . . ?
C18 C13 C14 C15 5.8(17) . . . . ?
C22 C13 C14 C15 179.2(10) . . . . ?
C13 C14 C15 C16 -8(2) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C14 C15 C16 N2 -174.2(13) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
N2 C16 C17 C18 -179.4(11) . . . . ?
C14 C13 C18 C17 0.3(16) . . . . ?
C22 C13 C18 C17 -173.5(9) . . . . ?
C16 C17 C18 C13 -4.8(19) . . . . ?
C18 C13 C22 C23 174.0(8) . . . . ?
C14 C13 C22 C23 0.6(13) . . . . ?
C13 C22 C23 C33 -177.7(6) . . . . ?
C13 C22 C23 C24 5.3(12) . . . . ?
Ti5 O4 C24 O3 10.1(9) . . . . ?
Ti5 O4 C24 C23 -167.2(3) . . . . ?
Ti4 O3 C24 O4 -8.1(9) . . . . ?
Ti4 O3 C24 C23 169.2(3) . . . . ?
C22 C23 C24 O4 -97.9(8) . . . . ?
C33 C23 C24 O4 84.9(7) . . . . ?
C22 C23 C24 O3 84.5(8) . . . . ?
C33 C23 C24 O3 -92.6(7) . . . . ?
Ti6 O21 C25 C59' -10(4) . . . . ?
Ti6 O21 C25 C59 83.2(19) . . . . ?
Ti6 O21 C25 C60 -167.7(11) . . . . ?
Ti3 O10 C26 C28 -64.9(14) . . . . ?
Ti3 O10 C26 C27 168.4(9) . . . . ?
Ti3 O9 C29 C57 154.1(7) . . . . ?
Ti3 O9 C29 C49 -84.6(11) . . . . ?
Ti3 O11 C30 O14 9.0(9) . . . . ?
Ti3 O11 C30 C10 -167.1(4) . . . 2_456 ?
Ti1 O14 C30 O11 -9.6(9) . . . . ?
Ti1 O14 C30 C10 166.5(4) . . . 2_456 ?
Ti2 O8 C31 C48 43.0(10) . . . . ?
Ti1 O8 C31 C48 -134.6(7) . . . . ?
Ti2 O8 C31 C50 -83.9(8) . . . . ?
Ti1 O8 C31 C50 98.6(7) . . . . ?
C22 C23 C33 O19 161.3(6) . . . 2_455 ?
C24 C23 C33 O19 -21.3(8) . . . 2_455 ?
C22 C23 C33 O18 -18.4(9) . . . 2_455 ?
C24 C23 C33 O18 159.0(6) . . . 2_455 ?
Ti4 O17 C34 C35 76.4(17) . . . . ?
Ti4 O17 C34 C63 -154.9(10) . . . . ?
Ti6 O26 C36 C38 83.4(8) . . . . ?
Ti5 O26 C36 C38 -92.3(7) . . . . ?
Ti6 O26 C36 C37 -43.1(10) . . . . ?
Ti5 O26 C36 C37 141.3(6) . . . . ?
Ti5 O15 C39 C40 -141.6(9) . . . . ?
Ti5 O15 C39 C69 99.0(12) . . . . ?
Ti4 O22 C41 C43 -77.0(10) . . . . ?
Ti5 O22 C41 C43 126.1(8) . . . . ?
Ti4 O22 C41 C42 54.3(12) . . . . ?
Ti5 O22 C41 C42 -102.7(9) . . . . ?
Ti3 O12 C44 C45 -49.4(13) . . . . ?
Ti1 O12 C44 C45 113.3(10) . . . . ?
Ti3 O12 C44 C46 85.9(10) . . . . ?
Ti1 O12 C44 C46 -111.3(9) . . . . ?
Ti2 O6 C47 C58 -56.2(18) . . . . ?
Ti2 O6 C47 C53 -173.3(8) . . . . ?
Ti1 O13 C51 C52 101.7(14) . . . . ?
Ti1 O13 C51 C70 -131.9(10) . . . . ?
Ti1 O25 C54 C55 -119.2(17) . . . . ?
Ti1 O25 C54 C56 104.0(18) . . . . ?
O21 C25 C59 C59' -115(3) . . . . ?
C60 C25 C59 C59' 131(3) . . . . ?
O21 C25 C59' C59 108(2) . . . . ?
C60 C25 C59' C59 -100(3) . . . . ?
N2 C66 C72 C66' -160(4) . . . . ?
Ti5 O16 C79 C80 -121.7(18) . . . . ?
Ti5 O16 C79 C78 122.6(14) . . . . ?
Ti4 O24 C81 C62 -4(3) . . . . ?
Ti4 O24 C81 C82 170.4(11) . . . . ?
C2 C1 N1 C71 -6(2) . . . . ?
C6 C1 N1 C71 178.8(18) . . . . ?
C2 C1 N1 C7 -170.1(12) . . . . ?
C6 C1 N1 C7 14(2) . . . . ?
C68 C71 N1 C1 83(3) . . . . ?
C68 C71 N1 C7 -111(2) . . . . ?
C67 C7 N1 C1 -90.3(16) . . . . ?
C67 C7 N1 C71 104.4(18) . . . . ?
C17 C16 N2 C66 162(2) . . . . ?
C15 C16 N2 C66 -20(3) . . . . ?
C17 C16 N2 C73 -10(2) . . . . ?
C15 C16 N2 C73 168.0(13) . . . . ?
C72 C66 N2 C16 94(2) . . . . ?
C72 C66 N2 C73 -93.4(19) . . . . ?
C74 C73 N2 C16 102.3(17) . . . . ?
C74 C73 N2 C66 -70(3) . . . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1848778'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H122 N2 O30 Ti6'
_chemical_formula_weight         2071.30

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                   15.5612(11)
_cell_length_b                   15.6396(11)
_cell_length_c                   21.2233(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.892(4)
_cell_angle_gamma                90
_cell_volume                     5137.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64886
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.328
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11723
_reflns_number_gt                7027
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²+20.0000P] 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         11723
_refine_ls_number_parameters     632
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.038
_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 0.65759(5) 0.72803(6) 0.44175(4) 0.0350(2) Uani 1 1 d . . . . .
Ti2 Ti 0.54928(5) 0.52263(5) 0.43946(4) 0.02975(19) Uani 1 1 d . . . . .
Ti3 Ti 0.33689(5) 0.41193(6) 0.44957(4) 0.0309(2) Uani 1 1 d . . . . .
O1 O 0.79499(18) 0.6085(2) 0.53873(14) 0.0340(7) Uani 1 1 d . . . . .
O2 O 0.78731(18) 0.7075(2) 0.46271(14) 0.0356(7) Uani 1 1 d . . . . .
O3 O 0.9362(2) 0.7668(2) 0.56794(17) 0.0485(9) Uani 1 1 d . . . . .
O4 O 1.0573(2) 0.7177(3) 0.53209(18) 0.0552(10) Uani 1 1 d . . . . .
O5 O 0.29024(18) 0.5362(2) 0.45429(15) 0.0358(7) Uani 1 1 d . . . . .
O6 O 0.38119(18) 0.5853(2) 0.53429(13) 0.0340(7) Uani 1 1 d . . . . .
O7 O 0.46317(18) 0.6186(2) 0.42279(14) 0.0350(7) Uani 1 1 d . . . . .
O8 O 0.52606(19) 0.7471(2) 0.43291(16) 0.0417(8) Uani 1 1 d . . . . .
O9 O 0.6653(2) 0.7140(2) 0.35988(15) 0.0446(8) Uani 1 1 d . . . . .
O10 O 0.6728(2) 0.8414(2) 0.44603(16) 0.0455(8) Uani 1 1 d . . . . .
O11 O 0.64300(17) 0.5970(2) 0.45380(13) 0.0317(7) Uani 1 1 d . . . . .
O12 O 0.54839(19) 0.4911(2) 0.35936(14) 0.0385(8) Uani 1 1 d . . . . .
O13 O 0.44677(17) 0.45748(19) 0.46285(13) 0.0297(7) Uani 1 1 d . . . . .
O14 O 0.35639(18) 0.2897(2) 0.46219(14) 0.0357(7) Uani 1 1 d . . . . .
O15 O 0.31056(19) 0.4105(2) 0.36623(14) 0.0406(8) Uani 1 1 d . . . . .
N1 N 0.8499(3) 0.3346(3) 0.2850(2) 0.0520(12) Uani 1 1 d . . . . .
C1 C 0.8757(3) 0.3976(3) 0.3304(2) 0.0413(12) Uani 1 1 d . . . . .
C2 C 0.8161(3) 0.4389(3) 0.3648(2) 0.0458(13) Uani 1 1 d . . . . .
H2 H 0.758091 0.423651 0.358253 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8418(3) 0.5018(3) 0.4082(2) 0.0422(12) Uani 1 1 d . . . . .
H3 H 0.800785 0.528084 0.430650 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9283(3) 0.5269(3) 0.4193(2) 0.0356(10) Uani 1 1 d . . . . .
C5 C 0.9873(3) 0.4838(3) 0.3858(2) 0.0412(12) Uani 1 1 d . . . . .
H5 H 1.045460 0.498057 0.392873 0.049 Uiso 1 1 calc R U . . .
C6 C 0.9624(3) 0.4209(3) 0.3427(2) 0.0472(13) Uani 1 1 d . . . . .
H6 H 1.003834 0.393467 0.321348 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9014(4) 0.3193(4) 0.2341(3) 0.0517(14) Uani 1 1 d . . . . .
C8 C 0.9301(4) 0.3862(4) 0.2002(3) 0.0629(17) Uani 1 1 d . . . . .
H8 H 0.913275 0.441721 0.208749 0.075 Uiso 1 1 calc R U . . .
C9 C 0.9841(5) 0.3716(5) 0.1534(3) 0.079(2) Uani 1 1 d . . . . .
H9 H 1.004320 0.417651 0.131414 0.094 Uiso 1 1 calc R U . . .
C10 C 1.0077(5) 0.2910(5) 0.1391(3) 0.081(2) Uani 1 1 d . . . . .
H10 H 1.044173 0.281422 0.107774 0.097 Uiso 1 1 calc R U . . .
C11 C 0.9772(5) 0.2245(5) 0.1714(3) 0.0757(19) Uani 1 1 d . . . . .
H11 H 0.992177 0.168983 0.161221 0.091 Uiso 1 1 calc R U . . .
C12 C 0.9247(4) 0.2373(4) 0.2189(3) 0.0644(16) Uani 1 1 d . . . . .
H12 H 0.904940 0.190818 0.240643 0.077 Uiso 1 1 calc R U . . .
C13 C 0.7803(3) 0.2784(3) 0.2928(3) 0.0486(13) Uani 1 1 d . . . . .
C14 C 0.7670(4) 0.2473(4) 0.3521(3) 0.0556(15) Uani 1 1 d . . . . .
H14 H 0.804172 0.262811 0.387367 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6985(4) 0.1935(4) 0.3588(3) 0.0701(18) Uani 1 1 d . . . . .
H15 H 0.688701 0.173730 0.398801 0.084 Uiso 1 1 calc R U . . .
C16 C 0.6449(5) 0.1689(5) 0.3067(3) 0.083(2) Uani 1 1 d . . . . .
H16 H 0.599236 0.131918 0.311367 0.100 Uiso 1 1 calc R U . . .
C17 C 0.6583(4) 0.1989(5) 0.2474(3) 0.080(2) Uani 1 1 d . . . . .
H17 H 0.622027 0.181796 0.212086 0.096 Uiso 1 1 calc R U . . .
C18 C 0.7256(4) 0.2540(4) 0.2406(3) 0.0612(16) Uani 1 1 d . . . . .
H18 H 0.734164 0.274881 0.200676 0.073 Uiso 1 1 calc R U . . .
C19 C 0.9632(3) 0.5950(3) 0.4620(2) 0.0354(10) Uani 1 1 d . . . . .
C20 C 0.9238(3) 0.6504(3) 0.4972(2) 0.0345(10) Uani 1 1 d . . . . .
C21 C 0.8276(3) 0.6559(3) 0.5000(2) 0.0306(10) Uani 1 1 d . . . . .
C22 C 0.9800(3) 0.7140(3) 0.5333(2) 0.0382(11) Uani 1 1 d . . . . .
C23 C 0.9889(4) 0.8336(4) 0.6030(3) 0.0672(18) Uani 1 1 d . . . . .
C24 C 0.9368(4) 0.8626(5) 0.6559(3) 0.079(2) Uani 1 1 d . . . . .
C25 C 1.0048(6) 0.9044(5) 0.5557(4) 0.114(3) Uani 1 1 d . . . . .
C26 C 0.3120(3) 0.6857(3) 0.4639(2) 0.0357(11) Uani 1 1 d . . . . .
C27 C 0.2311(3) 0.7207(3) 0.4684(2) 0.0461(13) Uani 1 1 d . . . . .
H27 H 0.187281 0.687059 0.481924 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2152(3) 0.8057(4) 0.4528(3) 0.0550(15) Uani 1 1 d . . . . .
H28 H 0.160909 0.828986 0.456381 0.066 Uiso 1 1 calc R U . . .
C29 C 0.2791(3) 0.8558(4) 0.4322(3) 0.0546(14) Uani 1 1 d . . . . .
H29 H 0.268102 0.912779 0.421812 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3602(3) 0.8212(3) 0.4269(2) 0.0467(13) Uani 1 1 d . . . . .
H30 H 0.403615 0.855254 0.413186 0.056 Uiso 1 1 calc R U . . .
C31 C 0.3767(3) 0.7365(3) 0.4420(2) 0.0353(10) Uani 1 1 d . . . . .
C32 C 0.3290(3) 0.5955(3) 0.4851(2) 0.0327(10) Uani 1 1 d . . . . .
C33 C 0.4621(3) 0.6985(3) 0.4322(2) 0.0345(11) Uani 1 1 d . . . . .
C34 C 0.6792(4) 0.6532(4) 0.3119(2) 0.0619(16) Uani 1 1 d . . . . .
C35 C 0.6125(5) 0.6721(6) 0.2560(3) 0.102(3) Uani 1 1 d . . . . .
C36 C 0.7726(5) 0.6621(5) 0.2944(3) 0.089(2) Uani 1 1 d . . . . .
C37 C 0.6804(5) 0.9120(4) 0.4042(4) 0.088(2) Uani 1 1 d . . . . .
C38 C 0.6086(6) 0.9761(6) 0.4172(6) 0.150(5) Uani 1 1 d . . . . .
C39 C 0.7697(6) 0.9459(6) 0.4166(5) 0.133(4) Uani 1 1 d . . . . .
C40 C 0.5534(17) 0.4265(11) 0.3131(6) 0.103(7) Uani 0.68(2) 1 d . . P A 1
C41 C 0.5726(16) 0.4553(10) 0.2522(5) 0.138(9) Uani 0.68(2) 1 d . U P A 1
C42 C 0.5159(15) 0.3520(10) 0.3267(7) 0.133(8) Uani 0.68(2) 1 d . . P A 1
C40A C 0.5034(11) 0.4294(18) 0.3127(10) 0.044(6) Uani 0.32(2) 1 d . U P A 2
C41A C 0.469(2) 0.4704(16) 0.2576(10) 0.101(14) Uani 0.32(2) 1 d . . P A 2
C42A C 0.575(3) 0.372(3) 0.302(3) 0.153(18) Uani 0.32(2) 1 d . U P A 2
C43 C 0.3637(3) 0.2268(3) 0.4118(2) 0.0458(12) Uani 1 1 d . . . . .
C44 C 0.2809(4) 0.1727(4) 0.4040(3) 0.0683(18) Uani 1 1 d . . . . .
C45 C 0.4455(4) 0.1742(4) 0.4279(3) 0.0716(19) Uani 1 1 d . . . . .
C46 C 0.2584(6) 0.4216(5) 0.3086(3) 0.103(3) Uani 1 1 d . . . . .
C47 C 0.1889(6) 0.3676(8) 0.3003(5) 0.158(5) Uani 1 1 d . . . . .
C48 C 0.2316(11) 0.5135(6) 0.3012(5) 0.202(7) Uani 1 1 d . 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 O9 1.768(3) . ?
Ti1 O10 1.790(3) . ?
Ti1 O2 2.047(3) . ?
Ti1 O8 2.058(3) . ?
Ti1 O11 2.081(3) . ?
Ti1 O14 2.091(3) 3_666 ?
Ti1 Ti3 3.1748(12) 3_666 ?
Ti2 O12 1.769(3) . ?
Ti2 O11 1.866(3) . ?
Ti2 O13 1.998(3) . ?
Ti2 O7 2.019(3) . ?
Ti2 O6 2.051(3) 3_666 ?
Ti2 O13 2.091(3) 3_666 ?
Ti2 Ti3 2.9792(11) 3_666 ?
Ti2 Ti2 3.2040(15) 3_666 ?
Ti3 O15 1.774(3) . ?
Ti3 O13 1.847(3) . ?
Ti3 O14 1.950(3) . ?
Ti3 O11 2.047(3) 3_666 ?
Ti3 O5 2.081(3) . ?
Ti3 O1 2.116(3) 3_666 ?
O1 C21 1.253(5) . ?
O2 C21 1.252(5) . ?
O3 C22 1.337(6) . ?
O3 C23 1.480(6) . ?
O4 C22 1.207(5) . ?
O5 C32 1.252(5) . ?
O6 C32 1.266(5) . ?
O7 C33 1.266(5) . ?
O8 C33 1.251(5) . ?
O9 C34 1.425(7) . ?
O10 C37 1.429(7) . ?
O12 C40 1.417(14) . ?
O12 C40A 1.50(2) . ?
O14 C43 1.466(6) . ?
O15 C46 1.407(7) . ?
N1 C1 1.408(6) . ?
N1 C13 1.417(6) . ?
N1 C7 1.428(6) . ?
C1 C2 1.396(7) . ?
C1 C6 1.395(7) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(6) . ?
C4 C19 1.466(6) . ?
C5 C6 1.372(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.370(8) . ?
C7 C12 1.381(8) . ?
C8 C9 1.385(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.356(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.381(7) . ?
C13 C14 1.386(7) . ?
C14 C15 1.376(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.333(6) . ?
C20 C22 1.484(6) . ?
C20 C21 1.507(6) . ?
C23 C24 1.519(8) . ?
C23 C25 1.532(10) . ?
C26 C27 1.385(6) . ?
C26 C31 1.399(6) . ?
C26 C32 1.497(7) . ?
C27 C28 1.386(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9300 . ?
C31 C33 1.490(6) . ?
C34 C35 1.522(9) . ?
C34 C36 1.543(8) . ?
C37 C39 1.485(11) . ?
C37 C38 1.546(12) . ?
C40 C42 1.35(2) . ?
C40 C41 1.429(18) . ?
C40A C41A 1.39(3) . ?
C40A C42A 1.47(5) . ?
C43 C45 1.526(8) . ?
C43 C44 1.536(7) . ?
C46 C47 1.370(12) . ?
C46 C48 1.499(12) . ?

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
O9 Ti1 O10 98.69(16) . . ?
O9 Ti1 O2 91.65(14) . . ?
O10 Ti1 O2 91.27(14) . . ?
O9 Ti1 O8 95.51(14) . . ?
O10 Ti1 O8 89.21(14) . . ?
O2 Ti1 O8 172.66(13) . . ?
O9 Ti1 O11 91.02(14) . . ?
O10 Ti1 O11 170.07(14) . . ?
O2 Ti1 O11 86.34(12) . . ?
O8 Ti1 O11 91.95(12) . . ?
O9 Ti1 O14 165.10(15) . 3_666 ?
O10 Ti1 O14 96.21(15) . 3_666 ?
O2 Ti1 O14 88.07(12) . 3_666 ?
O8 Ti1 O14 84.60(12) . 3_666 ?
O11 Ti1 O14 74.09(12) . 3_666 ?
O9 Ti1 Ti3 128.97(12) . 3_666 ?
O10 Ti1 Ti3 130.73(12) . 3_666 ?
O2 Ti1 Ti3 77.37(9) . 3_666 ?
O8 Ti1 Ti3 96.81(9) . 3_666 ?
O11 Ti1 Ti3 39.35(8) . 3_666 ?
O14 Ti1 Ti3 36.67(9) 3_666 3_666 ?
O12 Ti2 O11 105.04(14) . . ?
O12 Ti2 O13 99.73(13) . . ?
O11 Ti2 O13 155.23(12) . . ?
O12 Ti2 O7 95.69(14) . . ?
O11 Ti2 O7 93.38(13) . . ?
O13 Ti2 O7 83.68(12) . . ?
O12 Ti2 O6 89.06(14) . 3_666 ?
O11 Ti2 O6 95.00(13) . 3_666 ?
O13 Ti2 O6 85.71(12) . 3_666 ?
O7 Ti2 O6 168.97(12) . 3_666 ?
O12 Ti2 O13 172.28(14) . 3_666 ?
O11 Ti2 O13 78.62(12) . 3_666 ?
O13 Ti2 O13 76.85(12) . 3_666 ?
O7 Ti2 O13 90.83(12) . 3_666 ?
O6 Ti2 O13 83.81(12) 3_666 3_666 ?
O12 Ti2 Ti3 143.22(10) . 3_666 ?
O11 Ti2 Ti3 42.74(9) . 3_666 ?
O13 Ti2 Ti3 113.82(9) . 3_666 ?
O7 Ti2 Ti3 102.32(9) . 3_666 ?
O6 Ti2 Ti3 79.27(9) 3_666 3_666 ?
O13 Ti2 Ti3 37.86(7) 3_666 3_666 ?
O12 Ti2 Ti2 138.77(11) . 3_666 ?
O11 Ti2 Ti2 115.94(10) . 3_666 ?
O13 Ti2 Ti2 39.46(8) . 3_666 ?
O7 Ti2 Ti2 86.61(9) . 3_666 ?
O6 Ti2 Ti2 83.28(9) 3_666 3_666 ?
O13 Ti2 Ti2 37.39(8) 3_666 3_666 ?
Ti3 Ti2 Ti2 74.73(3) 3_666 3_666 ?
O15 Ti3 O13 105.82(13) . . ?
O15 Ti3 O14 98.11(15) . . ?
O13 Ti3 O14 103.21(13) . . ?
O15 Ti3 O11 173.52(14) . 3_666 ?
O13 Ti3 O11 80.18(12) . 3_666 ?
O14 Ti3 O11 77.87(13) . 3_666 ?
O15 Ti3 O5 90.81(14) . . ?
O13 Ti3 O5 87.39(13) . . ?
O14 Ti3 O5 163.61(12) . . ?
O11 Ti3 O5 91.93(12) 3_666 . ?
O15 Ti3 O1 89.29(13) . 3_666 ?
O13 Ti3 O1 159.04(13) . 3_666 ?
O14 Ti3 O1 88.57(12) . 3_666 ?
O11 Ti3 O1 85.55(11) 3_666 3_666 ?
O5 Ti3 O1 77.77(12) . 3_666 ?
O15 Ti3 Ti2 148.24(11) . 3_666 ?
O13 Ti3 Ti2 44.02(9) . 3_666 ?
O14 Ti3 Ti2 99.01(9) . 3_666 ?
O11 Ti3 Ti2 38.20(8) 3_666 3_666 ?
O5 Ti3 Ti2 79.81(9) . 3_666 ?
O1 Ti3 Ti2 117.65(9) 3_666 3_666 ?
O15 Ti3 Ti1 134.55(12) . 3_666 ?
O13 Ti3 Ti1 101.50(10) . 3_666 ?
O14 Ti3 Ti1 39.82(9) . 3_666 ?
O11 Ti3 Ti1 40.11(9) 3_666 3_666 ?
O5 Ti3 Ti1 126.34(9) . 3_666 ?
O1 Ti3 Ti1 76.40(9) 3_666 3_666 ?
Ti2 Ti3 Ti1 72.12(3) 3_666 3_666 ?
C21 O1 Ti3 129.0(3) . 3_666 ?
C21 O2 Ti1 131.1(3) . . ?
C22 O3 C23 115.2(4) . . ?
C32 O5 Ti3 124.4(3) . . ?
C32 O6 Ti2 127.1(3) . 3_666 ?
C33 O7 Ti2 136.5(3) . . ?
C33 O8 Ti1 134.0(3) . . ?
C34 O9 Ti1 144.6(3) . . ?
C37 O10 Ti1 138.8(4) . . ?
Ti2 O11 Ti3 99.06(13) . 3_666 ?
Ti2 O11 Ti1 133.41(15) . . ?
Ti3 O11 Ti1 100.54(13) 3_666 . ?
C40 O12 Ti2 150.4(8) . . ?
C40A O12 Ti2 140.3(9) . . ?
Ti3 O13 Ti2 155.36(17) . . ?
Ti3 O13 Ti2 98.12(12) . 3_666 ?
Ti2 O13 Ti2 103.15(12) . 3_666 ?
C43 O14 Ti3 125.5(3) . . ?
C43 O14 Ti1 130.2(3) . 3_666 ?
Ti3 O14 Ti1 103.51(14) . 3_666 ?
C46 O15 Ti3 156.6(5) . . ?
C1 N1 C13 121.4(4) . . ?
C1 N1 C7 119.4(4) . . ?
C13 N1 C7 118.6(4) . . ?
C2 C1 C6 117.6(5) . . ?
C2 C1 N1 121.5(4) . . ?
C6 C1 N1 120.9(4) . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 C19 116.5(4) . . ?
C3 C4 C19 126.6(4) . . ?
C6 C5 C4 122.2(5) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C12 118.6(5) . . ?
C8 C7 N1 120.5(5) . . ?
C12 C7 N1 120.9(5) . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 121.5(7) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 119.6(5) . . ?
C18 C13 N1 119.6(5) . . ?
C14 C13 N1 120.8(5) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C13 C18 C17 120.2(6) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C4 131.0(4) . . ?
C19 C20 C22 116.4(4) . . ?
C19 C20 C21 125.1(4) . . ?
C22 C20 C21 118.4(4) . . ?
O1 C21 O2 125.9(4) . . ?
O1 C21 C20 117.6(4) . . ?
O2 C21 C20 116.6(4) . . ?
O4 C22 O3 123.1(4) . . ?
O4 C22 C20 123.8(4) . . ?
O3 C22 C20 113.1(4) . . ?
O3 C23 C24 105.8(5) . . ?
O3 C23 C25 107.3(5) . . ?
C24 C23 C25 113.8(6) . . ?
C27 C26 C31 119.3(5) . . ?
C27 C26 C32 119.0(4) . . ?
C31 C26 C32 121.6(4) . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 119.9(4) . . ?
C30 C31 C33 119.9(4) . . ?
C26 C31 C33 120.2(4) . . ?
O5 C32 O6 124.9(4) . . ?
O5 C32 C26 118.7(4) . . ?
O6 C32 C26 116.4(4) . . ?
O8 C33 O7 125.4(4) . . ?
O8 C33 C31 118.4(4) . . ?
O7 C33 C31 116.2(4) . . ?
O9 C34 C35 106.6(6) . . ?
O9 C34 C36 109.1(5) . . ?
C35 C34 C36 112.2(5) . . ?
O10 C37 C39 107.6(6) . . ?
O10 C37 C38 106.4(6) . . ?
C39 C37 C38 114.6(8) . . ?
C42 C40 O12 114.3(12) . . ?
C42 C40 C41 127.0(12) . . ?
O12 C40 C41 115.7(13) . . ?
C41A C40A O12 112(2) . . ?
C41A C40A C42A 113(3) . . ?
O12 C40A C42A 100.8(19) . . ?
O14 C43 C45 108.9(4) . . ?
O14 C43 C44 108.7(4) . . ?
C45 C43 C44 113.5(5) . . ?
C47 C46 O15 114.4(7) . . ?
C47 C46 C48 111.7(10) . . ?
O15 C46 C48 109.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Ti1 O9 C34 162.2(6) . . . . ?
O2 Ti1 O9 C34 70.7(6) . . . . ?
O8 Ti1 O9 C34 -107.7(6) . . . . ?
O11 Ti1 O9 C34 -15.7(6) . . . . ?
O14 Ti1 O9 C34 -18.0(9) 3_666 . . . ?
Ti3 Ti1 O9 C34 -4.3(6) 3_666 . . . ?
O9 Ti1 O10 C37 6.6(6) . . . . ?
O2 Ti1 O10 C37 98.5(6) . . . . ?
O8 Ti1 O10 C37 -88.8(6) . . . . ?
O14 Ti1 O10 C37 -173.3(6) 3_666 . . . ?
Ti3 Ti1 O10 C37 172.9(5) 3_666 . . . ?
O12 Ti2 O11 Ti3 -158.65(14) . . . 3_666 ?
O13 Ti2 O11 Ti3 22.3(4) . . . 3_666 ?
O7 Ti2 O11 Ti3 104.53(13) . . . 3_666 ?
O6 Ti2 O11 Ti3 -68.29(13) 3_666 . . 3_666 ?
O13 Ti2 O11 Ti3 14.36(12) 3_666 . . 3_666 ?
Ti2 Ti2 O11 Ti3 16.66(15) 3_666 . . 3_666 ?
O12 Ti2 O11 Ti1 87.4(2) . . . . ?
O13 Ti2 O11 Ti1 -91.7(4) . . . . ?
O7 Ti2 O11 Ti1 -9.4(2) . . . . ?
O6 Ti2 O11 Ti1 177.8(2) 3_666 . . . ?
O13 Ti2 O11 Ti1 -99.6(2) 3_666 . . . ?
Ti3 Ti2 O11 Ti1 -113.9(2) 3_666 . . . ?
Ti2 Ti2 O11 Ti1 -97.29(19) 3_666 . . . ?
O11 Ti2 O12 C40 119(2) . . . . ?
O13 Ti2 O12 C40 -61(2) . . . . ?
O7 Ti2 O12 C40 -145(2) . . . . ?
O6 Ti2 O12 C40 25(2) 3_666 . . . ?
Ti3 Ti2 O12 C40 95(2) 3_666 . . . ?
Ti2 Ti2 O12 C40 -54(2) 3_666 . . . ?
O11 Ti2 O12 C40A 172.3(13) . . . . ?
O13 Ti2 O12 C40A -8.1(13) . . . . ?
O7 Ti2 O12 C40A -92.7(13) . . . . ?
O6 Ti2 O12 C40A 77.4(13) 3_666 . . . ?
Ti3 Ti2 O12 C40A 147.9(13) 3_666 . . . ?
Ti2 Ti2 O12 C40A -1.3(14) 3_666 . . . ?
O15 Ti3 O13 Ti2 18.5(4) . . . . ?
O14 Ti3 O13 Ti2 121.1(4) . . . . ?
O11 Ti3 O13 Ti2 -164.0(4) 3_666 . . . ?
O5 Ti3 O13 Ti2 -71.6(4) . . . . ?
O1 Ti3 O13 Ti2 -116.2(4) 3_666 . . . ?
Ti2 Ti3 O13 Ti2 -149.6(5) 3_666 . . . ?
Ti1 Ti3 O13 Ti2 161.8(4) 3_666 . . . ?
O15 Ti3 O13 Ti2 168.12(14) . . . 3_666 ?
O14 Ti3 O13 Ti2 -89.35(14) . . . 3_666 ?
O11 Ti3 O13 Ti2 -14.40(12) 3_666 . . 3_666 ?
O5 Ti3 O13 Ti2 78.02(13) . . . 3_666 ?
O1 Ti3 O13 Ti2 33.4(4) 3_666 . . 3_666 ?
Ti1 Ti3 O13 Ti2 -48.58(11) 3_666 . . 3_666 ?
O13 Ti3 O15 C46 -136.5(10) . . . . ?
O14 Ti3 O15 C46 117.2(11) . . . . ?
O5 Ti3 O15 C46 -49.0(11) . . . . ?
O1 Ti3 O15 C46 28.8(11) 3_666 . . . ?
Ti2 Ti3 O15 C46 -120.7(10) 3_666 . . . ?
Ti1 Ti3 O15 C46 98.8(11) 3_666 . . . ?
C13 N1 C1 C2 -33.8(8) . . . . ?
C7 N1 C1 C2 154.5(5) . . . . ?
C13 N1 C1 C6 146.0(5) . . . . ?
C7 N1 C1 C6 -25.7(8) . . . . ?
C6 C1 C2 C3 1.5(8) . . . . ?
N1 C1 C2 C3 -178.6(5) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C2 C3 C4 C19 177.2(5) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
C19 C4 C5 C6 -177.6(5) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C2 C1 C6 C5 -1.8(8) . . . . ?
N1 C1 C6 C5 178.4(5) . . . . ?
C1 N1 C7 C8 -47.3(8) . . . . ?
C13 N1 C7 C8 140.8(6) . . . . ?
C1 N1 C7 C12 131.5(6) . . . . ?
C13 N1 C7 C12 -40.5(8) . . . . ?
C12 C7 C8 C9 -2.5(9) . . . . ?
N1 C7 C8 C9 176.3(6) . . . . ?
C7 C8 C9 C10 1.6(11) . . . . ?
C8 C9 C10 C11 0.3(11) . . . . ?
C9 C10 C11 C12 -1.4(11) . . . . ?
C10 C11 C12 C7 0.5(11) . . . . ?
C8 C7 C12 C11 1.4(9) . . . . ?
N1 C7 C12 C11 -177.4(6) . . . . ?
C1 N1 C13 C18 143.3(6) . . . . ?
C7 N1 C13 C18 -44.9(8) . . . . ?
C1 N1 C13 C14 -37.1(8) . . . . ?
C7 N1 C13 C14 134.7(6) . . . . ?
C18 C13 C14 C15 -1.0(9) . . . . ?
N1 C13 C14 C15 179.4(5) . . . . ?
C13 C14 C15 C16 1.6(10) . . . . ?
C14 C15 C16 C17 -0.9(12) . . . . ?
C15 C16 C17 C18 -0.4(12) . . . . ?
C14 C13 C18 C17 -0.2(9) . . . . ?
N1 C13 C18 C17 179.4(6) . . . . ?
C16 C17 C18 C13 1.0(11) . . . . ?
C5 C4 C19 C20 175.6(5) . . . . ?
C3 C4 C19 C20 -3.4(8) . . . . ?
C4 C19 C20 C22 -177.5(5) . . . . ?
C4 C19 C20 C21 -1.1(8) . . . . ?
Ti3 O1 C21 O2 6.2(7) 3_666 . . . ?
Ti3 O1 C21 C20 -173.1(3) 3_666 . . . ?
Ti1 O2 C21 O1 -7.1(7) . . . . ?
Ti1 O2 C21 C20 172.2(3) . . . . ?
C19 C20 C21 O1 86.6(6) . . . . ?
C22 C20 C21 O1 -97.0(5) . . . . ?
C19 C20 C21 O2 -92.8(6) . . . . ?
C22 C20 C21 O2 83.6(5) . . . . ?
C23 O3 C22 O4 2.7(7) . . . . ?
C23 O3 C22 C20 -177.9(5) . . . . ?
C19 C20 C22 O4 0.1(7) . . . . ?
C21 C20 C22 O4 -176.6(5) . . . . ?
C19 C20 C22 O3 -179.4(4) . . . . ?
C21 C20 C22 O3 3.9(6) . . . . ?
C22 O3 C23 C24 -159.3(5) . . . . ?
C22 O3 C23 C25 78.8(6) . . . . ?
C31 C26 C27 C28 -1.6(8) . . . . ?
C32 C26 C27 C28 176.0(5) . . . . ?
C26 C27 C28 C29 0.7(9) . . . . ?
C27 C28 C29 C30 0.0(9) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C29 C30 C31 C26 -1.3(8) . . . . ?
C29 C30 C31 C33 176.1(5) . . . . ?
C27 C26 C31 C30 1.9(7) . . . . ?
C32 C26 C31 C30 -175.6(4) . . . . ?
C27 C26 C31 C33 -175.5(4) . . . . ?
C32 C26 C31 C33 7.0(7) . . . . ?
Ti3 O5 C32 O6 -28.0(6) . . . . ?
Ti3 O5 C32 C26 153.3(3) . . . . ?
Ti2 O6 C32 O5 23.5(6) 3_666 . . . ?
Ti2 O6 C32 C26 -157.8(3) 3_666 . . . ?
C27 C26 C32 O5 67.2(6) . . . . ?
C31 C26 C32 O5 -115.3(5) . . . . ?
C27 C26 C32 O6 -111.6(5) . . . . ?
C31 C26 C32 O6 65.9(6) . . . . ?
Ti1 O8 C33 O7 -17.3(7) . . . . ?
Ti1 O8 C33 C31 164.0(3) . . . . ?
Ti2 O7 C33 O8 30.8(7) . . . . ?
Ti2 O7 C33 C31 -150.5(3) . . . . ?
C30 C31 C33 O8 25.5(7) . . . . ?
C26 C31 C33 O8 -157.2(4) . . . . ?
C30 C31 C33 O7 -153.4(4) . . . . ?
C26 C31 C33 O7 24.0(6) . . . . ?
Ti1 O9 C34 C35 135.9(5) . . . . ?
Ti1 O9 C34 C36 -102.7(6) . . . . ?
Ti1 O10 C37 C39 -113.7(7) . . . . ?
Ti1 O10 C37 C38 123.0(7) . . . . ?
Ti2 O12 C40 C42 36(4) . . . . ?
Ti2 O12 C40 C41 -161.8(12) . . . . ?
Ti2 O12 C40A C41A 127(2) . . . . ?
Ti2 O12 C40A C42A -113(3) . . . . ?
Ti3 O14 C43 C45 129.2(4) . . . . ?
Ti1 O14 C43 C45 -62.7(5) 3_666 . . . ?
Ti3 O14 C43 C44 -106.7(4) . . . . ?
Ti1 O14 C43 C44 61.4(5) 3_666 . . . ?
Ti3 O15 C46 C47 -66.5(14) . . . . ?
Ti3 O15 C46 C48 60.0(15) . . . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.087
