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

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

data_PO16_009Or
_database_code_depnum_ccdc_archive 'CCDC 1581398'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H36 N2 O9 Ti2'
_chemical_formula_weight         544.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3157 0.5608 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.145(2)
_cell_length_b                   12.728(3)
_cell_length_c                   8.0270(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1240.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17719
_cell_measurement_theta_min      2.609
_cell_measurement_theta_max      33.273

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9565
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.609
_diffrn_reflns_theta_max         33.273
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2920
_reflns_number_gt                2379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_max     0.854
_reflns_Friedel_fraction_full    1.000

_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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_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)+(0.0425P)²+3.7117P] 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_abs_structure_details 
;
 Flack x determined using 850 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2920
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_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 0.87930(9) 0.91719(8) 0.01942(12) 0.0091(2) Uani 1 1 d . . . . .
O1 O 0.8205(4) 0.9910(4) 0.2278(5) 0.0118(9) Uani 1 1 d . . . . .
O2 O 0.9351(4) 0.8125(4) 0.1967(5) 0.0112(10) Uani 1 1 d . . . . .
O3 O 0.9088(4) 0.8081(4) -0.1292(5) 0.0120(10) Uani 1 1 d . . . . .
O4 O 0.7799(4) 0.9971(4) -0.1061(5) 0.0141(9) Uani 1 1 d . . . . .
O5 O 1.0000 1.0000 -0.0030(8) 0.0168(13) Uani 1 2 d S T P . .
N1 N 0.7144(4) 0.8177(4) 0.0297(6) 0.0099(10) Uani 1 1 d . . . . .
C1 C 0.8397(5) 0.9803(5) 0.3841(7) 0.0123(13) Uani 1 1 d . . . . .
C2 C 0.8939(5) 0.8942(5) 0.4536(7) 0.0142(13) Uani 1 1 d . . . . .
H2 H 0.9017 0.8908 0.5712 0.017 Uiso 1 1 calc R U . . .
C3 C 0.9369(5) 0.8137(5) 0.3577(7) 0.0116(13) Uani 1 1 d . . . . .
C4 C 0.7979(6) 1.0671(5) 0.4939(8) 0.0220(14) Uani 1 1 d . . . . .
H4A H 0.8242 1.1348 0.4516 0.033 Uiso 1 1 calc R U . . .
H4B H 0.8250 1.0566 0.6077 0.033 Uiso 1 1 calc R U . . .
H4C H 0.7172 1.0665 0.4941 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9871(6) 0.7183(5) 0.4396(8) 0.0182(15) Uani 1 1 d . . . . .
H5A H 0.9452 0.6556 0.4081 0.027 Uiso 1 1 calc R U . . .
H5B H 0.9850 0.7268 0.5609 0.027 Uiso 1 1 calc R U . . .
H5C H 1.0636 0.7106 0.4030 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8499(5) 0.7125(5) -0.1159(8) 0.0144(14) Uani 1 1 d . . . . .
H6A H 0.8738 0.6737 -0.0153 0.017 Uiso 1 1 calc R U . . .
H6B H 0.8643 0.6680 -0.2146 0.017 Uiso 1 1 calc R U . . .
C7 C 0.7291(5) 0.7373(5) -0.1045(8) 0.0136(13) Uani 1 1 d . . . . .
H7A H 0.7022 0.7652 -0.2122 0.016 Uiso 1 1 calc R U . . .
H7B H 0.6869 0.6730 -0.0774 0.016 Uiso 1 1 calc R U . . .
C8 C 0.6726(6) 0.9666(6) -0.1476(8) 0.0181(15) Uani 1 1 d . . . . .
H8A H 0.6727 0.9295 -0.2561 0.022 Uiso 1 1 calc R U . . .
H8B H 0.6249 1.0293 -0.1577 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6285(5) 0.8944(4) -0.0126(8) 0.0157(12) Uani 1 1 d . . . . .
H9A H 0.6084 0.9359 0.0872 0.019 Uiso 1 1 calc R U . . .
H9B H 0.5618 0.8576 -0.0529 0.019 Uiso 1 1 calc R U . . .
C10 C 0.6872(6) 0.7636(6) 0.1872(8) 0.0167(14) Uani 1 1 d . . . . .
H10A H 0.6877 0.8145 0.2789 0.025 Uiso 1 1 calc R U . . .
H10B H 0.7419 0.7087 0.2090 0.025 Uiso 1 1 calc R U . . .
H10C H 0.6139 0.7318 0.1783 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O5 1.8145(13) . ?
Ti1 O3 1.866(4) . ?
Ti1 O4 1.873(5) . ?
Ti1 O1 2.048(4) . ?
Ti1 O2 2.064(4) . ?
Ti1 N1 2.371(5) . ?
O1 C1 1.283(7) . ?
O2 C3 1.292(7) . ?
O3 C6 1.415(8) . ?
O4 C8 1.401(8) . ?
O5 Ti1 1.8145(12) 2_775 ?
N1 C9 1.469(7) . ?
N1 C10 1.477(8) . ?
N1 C7 1.496(8) . ?
C1 C2 1.395(8) . ?
C1 C4 1.501(9) . ?
C2 C3 1.384(9) . ?
C3 C5 1.509(9) . ?
C6 C7 1.503(9) . ?
C8 C9 1.518(9) . ?

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
O5 Ti1 O3 102.36(19) . . ?
O5 Ti1 O4 98.72(19) . . ?
O3 Ti1 O4 100.6(2) . . ?
O5 Ti1 O1 95.5(2) . . ?
O3 Ti1 O1 158.61(19) . . ?
O4 Ti1 O1 88.0(2) . . ?
O5 Ti1 O2 100.27(19) . . ?
O3 Ti1 O2 84.11(18) . . ?
O4 Ti1 O2 158.95(19) . . ?
O1 Ti1 O2 81.21(18) . . ?
O5 Ti1 N1 175.0(2) . . ?
O3 Ti1 N1 77.69(18) . . ?
O4 Ti1 N1 76.39(19) . . ?
O1 Ti1 N1 85.52(18) . . ?
O2 Ti1 N1 84.74(18) . . ?
C1 O1 Ti1 133.4(4) . . ?
C3 O2 Ti1 133.5(4) . . ?
C6 O3 Ti1 119.7(4) . . ?
C8 O4 Ti1 125.2(4) . . ?
Ti1 O5 Ti1 168.6(4) . 2_775 ?
C9 N1 C10 110.4(5) . . ?
C9 N1 C7 111.9(5) . . ?
C10 N1 C7 108.9(5) . . ?
C9 N1 Ti1 103.7(3) . . ?
C10 N1 Ti1 117.9(4) . . ?
C7 N1 Ti1 103.8(4) . . ?
O1 C1 C2 124.1(6) . . ?
O1 C1 C4 115.8(6) . . ?
C2 C1 C4 120.2(5) . . ?
C3 C2 C1 122.5(5) . . ?
O2 C3 C2 123.9(6) . . ?
O2 C3 C5 115.7(6) . . ?
C2 C3 C5 120.4(6) . . ?
O3 C6 C7 108.5(5) . . ?
N1 C7 C6 107.7(5) . . ?
O4 C8 C9 109.1(5) . . ?
N1 C9 C8 108.5(5) . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_PO16_022Mono
_database_code_depnum_ccdc_archive 'CCDC 1581399'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H37 N O5 Ti'
_chemical_formula_weight         407.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2760 0.4361 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   14.894(3)
_cell_length_b                   9.1120(18)
_cell_length_c                   25.580(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.59(3)
_cell_angle_gamma                90
_cell_volume                     3327.0(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    95645
_cell_measurement_theta_min      1.405
_cell_measurement_theta_max      27.997

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30113
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.405
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             16614
_reflns_number_gt                9189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.986

_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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_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)+(0.1637P)²+2.0315P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.044(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3080 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16614
_refine_ls_number_parameters     731
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1027
_refine_ls_wR_factor_ref         0.3216
_refine_ls_wR_factor_gt          0.2858
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.069
_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
Ti1A Ti 0.23496(9) 0.2206(2) 0.45081(5) 0.0520(4) Uani 1 1 d . . . . .
O1A O 0.1683(4) 0.1287(7) 0.5021(2) 0.0559(14) Uani 1 1 d . . . . .
O2A O 0.3445(4) 0.1008(7) 0.5009(2) 0.0577(14) Uani 1 1 d . . . . .
O3A O 0.3071(4) 0.2321(7) 0.4022(2) 0.0602(14) Uani 1 1 d . . . . .
O4A O 0.1152(4) 0.2617(7) 0.4047(2) 0.0625(16) Uani 1 1 d . . . . .
O5A O 0.2614(4) 0.3925(7) 0.4842(2) 0.0595(15) Uani 1 1 d . . . . .
N1A N 0.1952(6) 0.0035(9) 0.4020(3) 0.0639(19) Uani 1 1 d . . . . .
C1A C 0.1950(7) 0.0733(10) 0.5483(4) 0.058(2) Uani 1 1 d . . . . .
C2A C 0.2899(8) 0.0297(13) 0.5738(4) 0.072(3) Uani 1 1 d . . . . .
H2A H 0.3062 -0.0099 0.6097 0.086 Uiso 1 1 calc R U . . .
C3A C 0.3584(7) 0.0442(11) 0.5470(4) 0.065(2) Uani 1 1 d . . . . .
C4A C 0.1183(8) 0.0452(11) 0.5763(4) 0.073(3) Uani 1 1 d . . . . .
C5A C 0.0486(8) -0.0686(13) 0.5400(6) 0.092(4) Uani 1 1 d . . . . .
H5A1 H 0.0829 -0.1577 0.5359 0.137 Uiso 1 1 calc R U . . .
H5A2 H 0.0196 -0.0258 0.5040 0.137 Uiso 1 1 calc R U . . .
H5A3 H -0.0001 -0.0934 0.5574 0.137 Uiso 1 1 calc R U . . .
C6A C 0.0675(9) 0.1893(10) 0.5771(5) 0.080(3) Uani 1 1 d . . . . .
H6A1 H 0.0134 0.1724 0.5909 0.120 Uiso 1 1 calc R U . . .
H6A2 H 0.0461 0.2292 0.5400 0.120 Uiso 1 1 calc R U . . .
H6A3 H 0.1102 0.2593 0.6009 0.120 Uiso 1 1 calc R U . . .
C7A C 0.1549(11) -0.0146(15) 0.6334(5) 0.117(6) Uani 1 1 d . . . . .
H7A1 H 0.1733 0.0669 0.6593 0.175 Uiso 1 1 calc R U . . .
H7A2 H 0.2094 -0.0773 0.6357 0.175 Uiso 1 1 calc R U . . .
H7A3 H 0.1058 -0.0724 0.6424 0.175 Uiso 1 1 calc R U . . .
C8A C 0.4553(7) -0.0196(12) 0.5725(5) 0.079(3) Uani 1 1 d . . . . .
C9A C 0.4712(8) -0.1448(13) 0.5342(6) 0.109(5) Uani 1 1 d . . . . .
H9A1 H 0.5374 -0.1733 0.5451 0.164 Uiso 1 1 calc R U . . .
H9A2 H 0.4536 -0.1096 0.4964 0.164 Uiso 1 1 calc R U . . .
H9A3 H 0.4325 -0.2298 0.5370 0.164 Uiso 1 1 calc R U . . .
C10A C 0.4767(10) -0.0739(17) 0.6289(6) 0.124(6) Uani 1 1 d . . . . .
H10A H 0.4655 0.0044 0.6525 0.186 Uiso 1 1 calc R U . . .
H10B H 0.5425 -0.1043 0.6415 0.186 Uiso 1 1 calc R U . . .
H10C H 0.4363 -0.1579 0.6302 0.186 Uiso 1 1 calc R U . . .
C11A C 0.5293(7) 0.1031(13) 0.5716(5) 0.082(3) Uani 1 1 d . . . . .
H11A H 0.5273 0.1794 0.5982 0.123 Uiso 1 1 calc R U . . .
H11B H 0.5145 0.1465 0.5351 0.123 Uiso 1 1 calc R U . . .
H11C H 0.5921 0.0597 0.5809 0.123 Uiso 1 1 calc R U . . .
C12A C 0.3181(8) 0.1127(11) 0.3707(4) 0.070(3) Uani 1 1 d D . . . .
H12A H 0.3755 0.0583 0.3901 0.084 Uiso 1 1 calc R U . . .
H12B H 0.3262 0.1485 0.3358 0.084 Uiso 1 1 calc R U . . .
C13A C 0.2368(12) 0.0119(19) 0.3592(7) 0.162(8) Uani 1 1 d D U . . .
H13A H 0.1892 0.0453 0.3258 0.195 Uiso 1 1 calc R U . . .
H13B H 0.2575 -0.0874 0.3521 0.195 Uiso 1 1 calc R U . . .
C14A C 0.0547(7) 0.1557(11) 0.3744(4) 0.069(3) Uani 1 1 d D . . . .
H14A H -0.0023 0.1522 0.3869 0.083 Uiso 1 1 calc R U . . .
H14B H 0.0354 0.1861 0.3356 0.083 Uiso 1 1 calc R U . . .
C15A C 0.0921(9) 0.0170(17) 0.3779(8) 0.200(13) Uani 1 1 d D . . . .
H15A H 0.0757 -0.0251 0.3407 0.239 Uiso 1 1 calc R U . . .
H15B H 0.0613 -0.0442 0.3997 0.239 Uiso 1 1 calc R U . . .
C16A C 0.2102(11) -0.1351(13) 0.4307(5) 0.098(4) Uani 1 1 d . . . . .
H16A H 0.1519 -0.1919 0.4208 0.147 Uiso 1 1 calc R U . . .
H16B H 0.2296 -0.1171 0.4701 0.147 Uiso 1 1 calc R U . . .
H16C H 0.2593 -0.1902 0.4206 0.147 Uiso 1 1 calc R U . . .
C17A C 0.2872(7) 0.5109(10) 0.5191(4) 0.065(2) Uani 1 1 d . . . . .
H17A H 0.3134 0.5888 0.5001 0.078 Uiso 1 1 calc R U . . .
C18A C 0.2044(10) 0.5713(14) 0.5325(5) 0.101(4) Uani 1 1 d . . . . .
H18A H 0.1589 0.6065 0.4991 0.152 Uiso 1 1 calc R U . . .
H18B H 0.2237 0.6529 0.5582 0.152 Uiso 1 1 calc R U . . .
H18C H 0.1756 0.4944 0.5492 0.152 Uiso 1 1 calc R U . . .
C19A C 0.3637(11) 0.4627(17) 0.5694(6) 0.122(6) Uani 1 1 d . . . . .
H19A H 0.3383 0.3903 0.5897 0.183 Uiso 1 1 calc R U . . .
H19B H 0.3867 0.5481 0.5927 0.183 Uiso 1 1 calc R U . . .
H19C H 0.4155 0.4189 0.5583 0.183 Uiso 1 1 calc R U . . .
Ti1B Ti 0.44217(11) 0.7233(2) 0.88254(6) 0.0577(4) Uani 1 1 d . . . . .
O1B O 0.3328(4) 0.6239(7) 0.8283(2) 0.0555(14) Uani 1 1 d . . . . .
O2B O 0.5133(4) 0.6139(7) 0.8361(2) 0.0575(14) Uani 1 1 d . . . . .
O3B O 0.5578(4) 0.7442(8) 0.9337(2) 0.0667(17) Uani 1 1 d . . . . .
O4B O 0.3627(5) 0.7569(7) 0.9258(2) 0.0674(18) Uani 1 1 d . . . . .
O5B O 0.4336(6) 0.8971(8) 0.8487(3) 0.078(2) Uani 1 1 d . . . . .
N1B N 0.4535(5) 0.5027(9) 0.9310(3) 0.0571(17) Uani 1 1 d . . . . .
C1B C 0.3221(6) 0.5680(11) 0.7812(4) 0.058(2) Uani 1 1 d . . . . .
C2B C 0.3927(6) 0.5345(11) 0.7592(4) 0.058(2) Uani 1 1 d . . . . .
H2B H 0.3785 0.4951 0.7233 0.070 Uiso 1 1 calc R U . . .
C3B C 0.4874(6) 0.5582(11) 0.7895(4) 0.057(2) Uani 1 1 d . . . . .
C4B C 0.2185(7) 0.5351(13) 0.7507(4) 0.076(3) Uani 1 1 d . . . . .
C5B C 0.2026(8) 0.4909(16) 0.6912(5) 0.093(4) Uani 1 1 d . . . . .
H5B1 H 0.2319 0.3954 0.6895 0.140 Uiso 1 1 calc R U . . .
H5B2 H 0.2305 0.5647 0.6727 0.140 Uiso 1 1 calc R U . . .
H5B3 H 0.1352 0.4842 0.6731 0.140 Uiso 1 1 calc R U . . .
C6B C 0.1837(10) 0.4178(18) 0.7829(6) 0.126(6) Uani 1 1 d . . . . .
H6B1 H 0.1151 0.4155 0.7711 0.188 Uiso 1 1 calc R U . . .
H6B2 H 0.2056 0.4409 0.8219 0.188 Uiso 1 1 calc R U . . .
H6B3 H 0.2081 0.3218 0.7764 0.188 Uiso 1 1 calc R U . . .
C7B C 0.1619(8) 0.6864(15) 0.7500(4) 0.093(4) Uani 1 1 d . . . . .
H7B1 H 0.0947 0.6654 0.7416 0.139 Uiso 1 1 calc R U . . .
H7B2 H 0.1729 0.7519 0.7220 0.139 Uiso 1 1 calc R U . . .
H7B3 H 0.1836 0.7338 0.7858 0.139 Uiso 1 1 calc R U . . .
C8B C 0.5681(7) 0.5004(15) 0.7689(4) 0.082(3) Uani 1 1 d . . . . .
C9B C 0.6190(9) 0.3801(17) 0.8103(5) 0.102(5) Uani 1 1 d . . . . .
H9B1 H 0.5811 0.2905 0.8044 0.153 Uiso 1 1 calc R U . . .
H9B2 H 0.6275 0.4154 0.8476 0.153 Uiso 1 1 calc R U . . .
H9B3 H 0.6803 0.3591 0.8049 0.153 Uiso 1 1 calc R U . . .
C10B C 0.5340(7) 0.4326(13) 0.7120(4) 0.078(3) Uani 1 1 d . . . . .
H10D H 0.4805 0.3681 0.7102 0.117 Uiso 1 1 calc R U . . .
H10E H 0.5847 0.3755 0.7046 0.117 Uiso 1 1 calc R U . . .
H10F H 0.5147 0.5108 0.6848 0.117 Uiso 1 1 calc R U . . .
C11B C 0.6352(8) 0.6198(19) 0.7691(5) 0.108(5) Uani 1 1 d . . . . .
H11D H 0.6798 0.5877 0.7498 0.161 Uiso 1 1 calc R U . . .
H11E H 0.6692 0.6448 0.8069 0.161 Uiso 1 1 calc R U . . .
H11F H 0.6012 0.7063 0.7509 0.161 Uiso 1 1 calc R U . . .
C12B C 0.6042(7) 0.6242(12) 0.9628(4) 0.072(3) Uani 1 1 d . . . . .
H12C H 0.6521 0.6591 0.9959 0.087 Uiso 1 1 calc R U . . .
H12D H 0.6367 0.5697 0.9401 0.087 Uiso 1 1 calc R U . . .
C13B C 0.5396(8) 0.5267(14) 0.9787(5) 0.092(4) Uani 1 1 d . . . . .
H13C H 0.5211 0.5701 1.0096 0.110 Uiso 1 1 calc R U . . .
H13D H 0.5705 0.4315 0.9908 0.110 Uiso 1 1 calc R U . . .
C14B C 0.3390(7) 0.6528(12) 0.9591(5) 0.074(3) Uani 1 1 d . . . . .
H14C H 0.2702 0.6528 0.9524 0.089 Uiso 1 1 calc R U . . .
H14D H 0.3679 0.6800 0.9977 0.089 Uiso 1 1 calc R U . . .
C15B C 0.3693(9) 0.5070(13) 0.9498(6) 0.092(4) Uani 1 1 d . . . . .
H15C H 0.3176 0.4575 0.9224 0.111 Uiso 1 1 calc R U . . .
H15D H 0.3815 0.4505 0.9842 0.111 Uiso 1 1 calc R U . . .
C16B C 0.4597(10) 0.3703(13) 0.9034(4) 0.088(4) Uani 1 1 d . . . . .
H16D H 0.4373 0.2889 0.9213 0.131 Uiso 1 1 calc R U . . .
H16E H 0.5251 0.3527 0.9044 0.131 Uiso 1 1 calc R U . . .
H16F H 0.4212 0.3777 0.8654 0.131 Uiso 1 1 calc R U . . .
C17B C 0.4413(10) 1.0122(12) 0.8155(4) 0.092(4) Uani 1 1 d . . . . .
H17B H 0.4806 1.0900 0.8387 0.110 Uiso 1 1 calc R U . . .
C18B C 0.3476(12) 1.075(2) 0.7894(8) 0.160(8) Uani 1 1 d . U . . .
H18D H 0.3112 1.0058 0.7621 0.241 Uiso 1 1 calc R U . . .
H18E H 0.3544 1.1678 0.7717 0.241 Uiso 1 1 calc R U . . .
H18F H 0.3151 1.0920 0.8172 0.241 Uiso 1 1 calc R U . . .
C19B C 0.4866(13) 0.9678(18) 0.7741(6) 0.142(7) Uani 1 1 d . . . . .
H19D H 0.5428 0.9102 0.7914 0.213 Uiso 1 1 calc R U . . .
H19E H 0.5043 1.0554 0.7571 0.213 Uiso 1 1 calc R U . . .
H19F H 0.4431 0.9083 0.7462 0.213 Uiso 1 1 calc R U . . .
Ti1C Ti 0.88285(9) 0.22164(19) 0.78435(5) 0.0524(4) Uani 1 1 d . . . . .
O1C O 0.8317(4) 0.1052(8) 0.8381(2) 0.0641(16) Uani 1 1 d . . . . .
O2C O 1.0051(4) 0.1289(7) 0.8319(2) 0.0607(15) Uani 1 1 d . . . . .
O3C O 0.9507(4) 0.2573(7) 0.7349(2) 0.0569(15) Uani 1 1 d . . . . .
O4C O 0.7601(4) 0.2373(8) 0.7386(2) 0.0625(15) Uani 1 1 d . . . . .
O5C O 0.8912(5) 0.3937(8) 0.8174(3) 0.0678(17) Uani 1 1 d . . . . .
N1C N 0.8639(6) 0.0033(9) 0.7363(3) 0.0635(19) Uani 1 1 d . . . . .
C1C C 0.8689(7) 0.0524(10) 0.8852(4) 0.060(2) Uani 1 1 d . . . . .
C2C C 0.9669(6) 0.0369(10) 0.9081(3) 0.0525(19) Uani 1 1 d . . . . .
H2C H 0.9904 0.0044 0.9447 0.063 Uiso 1 1 calc R U . . .
C3C C 1.0297(6) 0.0679(10) 0.8785(3) 0.057(2) Uani 1 1 d . . . . .
C4C C 0.8014(8) 0.0029(13) 0.9164(5) 0.079(3) Uani 1 1 d . . . . .
C5C C 0.7508(12) -0.1336(19) 0.8833(7) 0.134(6) Uani 1 1 d . . . . .
H5C1 H 0.7016 -0.1678 0.8989 0.202 Uiso 1 1 calc R U . . .
H5C2 H 0.7964 -0.2124 0.8853 0.202 Uiso 1 1 calc R U . . .
H5C3 H 0.7228 -0.1057 0.8451 0.202 Uiso 1 1 calc R U . . .
C6C C 0.8466(8) -0.0277(19) 0.9750(5) 0.110(5) Uani 1 1 d . . . . .
H6C1 H 0.8880 0.0540 0.9912 0.165 Uiso 1 1 calc R U . . .
H6C2 H 0.8833 -0.1183 0.9786 0.165 Uiso 1 1 calc R U . . .
H6C3 H 0.7983 -0.0389 0.9939 0.165 Uiso 1 1 calc R U . . .
C7C C 0.7255(10) 0.115(2) 0.9117(5) 0.141(8) Uani 1 1 d . . . . .
H7C1 H 0.7530 0.2059 0.9297 0.211 Uiso 1 1 calc R U . . .
H7C2 H 0.6797 0.0772 0.9293 0.211 Uiso 1 1 calc R U . . .
H7C3 H 0.6943 0.1345 0.8732 0.211 Uiso 1 1 calc R U . . .
C8C C 1.1341(6) 0.0308(13) 0.9008(5) 0.075(3) Uani 1 1 d . . . . .
C9C C 1.1884(9) 0.1806(14) 0.9023(5) 0.101(5) Uani 1 1 d . . . . .
H9C1 H 1.2558 0.1613 0.9112 0.152 Uiso 1 1 calc R U . . .
H9C2 H 1.1759 0.2451 0.9301 0.152 Uiso 1 1 calc R U . . .
H9C3 H 1.1671 0.2284 0.8665 0.152 Uiso 1 1 calc R U . . .
C10C C 1.1620(7) -0.0329(16) 0.9575(4) 0.088(4) Uani 1 1 d . . . . .
H10G H 1.1230 -0.1189 0.9587 0.132 Uiso 1 1 calc R U . . .
H10H H 1.1530 0.0410 0.9834 0.132 Uiso 1 1 calc R U . . .
H10I H 1.2280 -0.0623 0.9674 0.132 Uiso 1 1 calc R U . . .
C11C C 1.1569(7) -0.0712(14) 0.8611(5) 0.088(3) Uani 1 1 d . . . . .
H11G H 1.2144 -0.0386 0.8532 0.131 Uiso 1 1 calc R U . . .
H11H H 1.1052 -0.0722 0.8273 0.131 Uiso 1 1 calc R U . . .
H11I H 1.1661 -0.1703 0.8766 0.131 Uiso 1 1 calc R U . . .
C12C C 0.9775(7) 0.1410(12) 0.7069(4) 0.067(2) Uani 1 1 d . . . . .
H12E H 1.0359 0.0964 0.7302 0.081 Uiso 1 1 calc R U . . .
H12F H 0.9903 0.1787 0.6735 0.081 Uiso 1 1 calc R U . . .
C13C C 0.9042(13) 0.0298(17) 0.6923(6) 0.135(7) Uani 1 1 d . . . . .
H13E H 0.8545 0.0626 0.6597 0.162 Uiso 1 1 calc R U . . .
H13F H 0.9309 -0.0627 0.6830 0.162 Uiso 1 1 calc R U . . .
C14C C 0.7121(8) 0.1295(15) 0.7051(4) 0.083(3) Uani 1 1 d . . . . .
H14E H 0.7050 0.1572 0.6667 0.099 Uiso 1 1 calc R U . . .
H14F H 0.6486 0.1211 0.7099 0.099 Uiso 1 1 calc R U . . .
C15C C 0.7592(10) -0.0134(17) 0.7162(8) 0.147(8) Uani 1 1 d . . . . .
H15E H 0.7425 -0.0729 0.6824 0.176 Uiso 1 1 calc R U . . .
H15F H 0.7369 -0.0661 0.7440 0.176 Uiso 1 1 calc R U . . .
C16C C 0.8995(9) -0.1307(13) 0.7651(5) 0.085(3) Uani 1 1 d . . . . .
H16G H 0.8525 -0.2085 0.7538 0.128 Uiso 1 1 calc R U . . .
H16H H 0.9131 -0.1145 0.8044 0.128 Uiso 1 1 calc R U . . .
H16I H 0.9570 -0.1600 0.7565 0.128 Uiso 1 1 calc R U . . .
C17C C 0.9052(8) 0.5176(17) 0.8553(5) 0.095(4) Uani 1 1 d . . . . .
H17C H 0.8638 0.6027 0.8398 0.114 Uiso 1 1 calc R U . . .
C18C C 0.8881(10) 0.4595(16) 0.9064(5) 0.098(4) Uani 1 1 d . . . . .
H18G H 0.8210 0.4413 0.9000 0.147 Uiso 1 1 calc R U . . .
H18H H 0.9094 0.5317 0.9358 0.147 Uiso 1 1 calc R U . . .
H18I H 0.9228 0.3676 0.9169 0.147 Uiso 1 1 calc R U . . .
C19C C 1.0077(11) 0.5518(18) 0.8640(6) 0.128(6) Uani 1 1 d . . . . .
H19G H 1.0447 0.4621 0.8746 0.192 Uiso 1 1 calc R U . . .
H19H H 1.0281 0.6252 0.8930 0.192 Uiso 1 1 calc R U . . .
H19I H 1.0168 0.5903 0.8301 0.192 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1A O5A 1.774(6) . ?
Ti1A O3A 1.865(5) . ?
Ti1A O4A 1.873(6) . ?
Ti1A O1A 2.038(6) . ?
Ti1A O2A 2.074(6) . ?
Ti1A N1A 2.324(8) . ?
O1A C1A 1.241(10) . ?
O2A C3A 1.249(11) . ?
O3A C12A 1.391(11) . ?
O4A C14A 1.396(11) . ?
O5A C17A 1.382(11) . ?
N1A C13A 1.405(13) . ?
N1A C16A 1.445(14) . ?
N1A C15A 1.487(14) . ?
C1A C2A 1.434(14) . ?
C1A C4A 1.533(12) . ?
C2A C3A 1.389(14) . ?
C3A C8A 1.520(13) . ?
C4A C7A 1.507(15) . ?
C4A C6A 1.519(13) . ?
C4A C5A 1.571(16) . ?
C8A C10A 1.471(17) . ?
C8A C9A 1.565(15) . ?
C8A C11A 1.574(15) . ?
C12A C13A 1.480(15) . ?
C14A C15A 1.374(15) . ?
C17A C18A 1.479(14) . ?
C17A C19A 1.520(16) . ?
Ti1B O5B 1.792(7) . ?
Ti1B O3B 1.852(6) . ?
Ti1B O4B 1.863(6) . ?
Ti1B O1B 2.026(6) . ?
Ti1B O2B 2.060(6) . ?
Ti1B N1B 2.342(8) . ?
O1B C1B 1.277(10) . ?
O2B C3B 1.252(10) . ?
O3B C12B 1.391(13) . ?
O4B C14B 1.385(12) . ?
O5B C17B 1.376(13) . ?
N1B C16B 1.414(14) . ?
N1B C15B 1.468(12) . ?
N1B C13B 1.512(13) . ?
C1B C2B 1.362(11) . ?
C1B C4B 1.546(13) . ?
C2B C3B 1.419(12) . ?
C3B C8B 1.537(11) . ?
C4B C6B 1.527(15) . ?
C4B C5B 1.528(15) . ?
C4B C7B 1.614(16) . ?
C8B C11B 1.476(18) . ?
C8B C10B 1.528(15) . ?
C8B C9B 1.561(16) . ?
C12B C13B 1.450(15) . ?
C14B C15B 1.444(15) . ?
C17B C19B 1.465(16) . ?
C17B C18B 1.477(19) . ?
Ti1C O5C 1.769(7) . ?
Ti1C O3C 1.859(5) . ?
Ti1C O4C 1.874(6) . ?
Ti1C O1C 2.049(6) . ?
Ti1C O2C 2.061(7) . ?
Ti1C N1C 2.313(9) . ?
O1C C1C 1.268(11) . ?
O2C C3C 1.269(10) . ?
O3C C12C 1.399(11) . ?
O4C C14C 1.363(14) . ?
O5C C17C 1.464(16) . ?
N1C C13C 1.440(14) . ?
N1C C16C 1.446(14) . ?
N1C C15C 1.505(16) . ?
C1C C2C 1.416(12) . ?
C1C C4C 1.519(12) . ?
C2C C3C 1.390(11) . ?
C3C C8C 1.534(13) . ?
C4C C6C 1.485(16) . ?
C4C C7C 1.502(15) . ?
C4C C5C 1.57(2) . ?
C8C C11C 1.485(16) . ?
C8C C10C 1.509(14) . ?
C8C C9C 1.581(15) . ?
C12C C13C 1.458(19) . ?
C14C C15C 1.468(19) . ?
C17C C18C 1.497(15) . ?
C17C C19C 1.512(17) . ?

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
O5A Ti1A O3A 100.4(3) . . ?
O5A Ti1A O4A 99.6(3) . . ?
O3A Ti1A O4A 101.3(3) . . ?
O5A Ti1A O1A 97.8(3) . . ?
O3A Ti1A O1A 158.8(3) . . ?
O4A Ti1A O1A 86.3(2) . . ?
O5A Ti1A O2A 98.1(3) . . ?
O3A Ti1A O2A 86.6(3) . . ?
O4A Ti1A O2A 159.0(3) . . ?
O1A Ti1A O2A 80.1(2) . . ?
O5A Ti1A N1A 176.3(3) . . ?
O3A Ti1A N1A 78.3(3) . . ?
O4A Ti1A N1A 77.4(3) . . ?
O1A Ti1A N1A 84.3(3) . . ?
O2A Ti1A N1A 85.3(3) . . ?
C1A O1A Ti1A 134.2(6) . . ?
C3A O2A Ti1A 133.6(6) . . ?
C12A O3A Ti1A 121.8(6) . . ?
C14A O4A Ti1A 124.0(6) . . ?
C17A O5A Ti1A 169.2(6) . . ?
C13A N1A C16A 113.8(12) . . ?
C13A N1A C15A 107.7(10) . . ?
C16A N1A C15A 106.0(11) . . ?
C13A N1A Ti1A 105.7(7) . . ?
C16A N1A Ti1A 119.5(6) . . ?
C15A N1A Ti1A 103.1(7) . . ?
O1A C1A C2A 123.5(8) . . ?
O1A C1A C4A 115.7(8) . . ?
C2A C1A C4A 120.7(8) . . ?
C3A C2A C1A 121.1(8) . . ?
O2A C3A C2A 124.0(9) . . ?
O2A C3A C8A 116.4(9) . . ?
C2A C3A C8A 119.6(10) . . ?
C7A C4A C6A 110.1(9) . . ?
C7A C4A C1A 113.7(10) . . ?
C6A C4A C1A 107.6(7) . . ?
C7A C4A C5A 109.3(10) . . ?
C6A C4A C5A 109.3(10) . . ?
C1A C4A C5A 106.8(8) . . ?
C10A C8A C3A 117.5(11) . . ?
C10A C8A C9A 109.9(11) . . ?
C3A C8A C9A 107.8(9) . . ?
C10A C8A C11A 107.3(10) . . ?
C3A C8A C11A 107.7(9) . . ?
C9A C8A C11A 106.1(10) . . ?
O3A C12A C13A 112.1(8) . . ?
N1A C13A C12A 113.4(11) . . ?
C15A C14A O4A 114.5(10) . . ?
C14A C15A N1A 117.1(11) . . ?
O5A C17A C18A 110.1(9) . . ?
O5A C17A C19A 109.0(9) . . ?
C18A C17A C19A 112.5(10) . . ?
O5B Ti1B O3B 100.0(3) . . ?
O5B Ti1B O4B 99.9(3) . . ?
O3B Ti1B O4B 100.6(3) . . ?
O5B Ti1B O1B 97.6(3) . . ?
O3B Ti1B O1B 159.0(3) . . ?
O4B Ti1B O1B 87.5(3) . . ?
O5B Ti1B O2B 97.3(3) . . ?
O3B Ti1B O2B 86.0(3) . . ?
O4B Ti1B O2B 160.2(3) . . ?
O1B Ti1B O2B 80.5(2) . . ?
O5B Ti1B N1B 177.0(3) . . ?
O3B Ti1B N1B 78.6(3) . . ?
O4B Ti1B N1B 77.8(3) . . ?
O1B Ti1B N1B 84.3(3) . . ?
O2B Ti1B N1B 85.3(3) . . ?
C1B O1B Ti1B 133.2(5) . . ?
C3B O2B Ti1B 132.5(5) . . ?
C12B O3B Ti1B 121.2(6) . . ?
C14B O4B Ti1B 124.7(6) . . ?
C17B O5B Ti1B 164.9(7) . . ?
C16B N1B C15B 111.7(9) . . ?
C16B N1B C13B 111.4(9) . . ?
C15B N1B C13B 109.8(9) . . ?
C16B N1B Ti1B 118.2(6) . . ?
C15B N1B Ti1B 102.2(6) . . ?
C13B N1B Ti1B 102.7(6) . . ?
O1B C1B C2B 125.2(8) . . ?
O1B C1B C4B 113.0(7) . . ?
C2B C1B C4B 121.7(9) . . ?
C1B C2B C3B 120.3(8) . . ?
O2B C3B C2B 124.8(7) . . ?
O2B C3B C8B 114.0(8) . . ?
C2B C3B C8B 120.9(8) . . ?
C6B C4B C5B 111.9(11) . . ?
C6B C4B C1B 107.9(9) . . ?
C5B C4B C1B 113.7(8) . . ?
C6B C4B C7B 110.4(10) . . ?
C5B C4B C7B 106.4(10) . . ?
C1B C4B C7B 106.5(9) . . ?
C11B C8B C10B 110.0(9) . . ?
C11B C8B C3B 109.9(10) . . ?
C10B C8B C3B 112.6(8) . . ?
C11B C8B C9B 108.5(11) . . ?
C10B C8B C9B 109.1(10) . . ?
C3B C8B C9B 106.5(8) . . ?
O3B C12B C13B 111.3(9) . . ?
C12B C13B N1B 109.9(9) . . ?
O4B C14B C15B 112.5(8) . . ?
C14B C15B N1B 114.5(9) . . ?
O5B C17B C19B 111.9(10) . . ?
O5B C17B C18B 109.8(12) . . ?
C19B C17B C18B 110.6(12) . . ?
O5C Ti1C O3C 101.1(3) . . ?
O5C Ti1C O4C 98.9(3) . . ?
O3C Ti1C O4C 100.6(2) . . ?
O5C Ti1C O1C 97.3(3) . . ?
O3C Ti1C O1C 157.8(3) . . ?
O4C Ti1C O1C 88.6(3) . . ?
O5C Ti1C O2C 98.7(3) . . ?
O3C Ti1C O2C 85.0(2) . . ?
O4C Ti1C O2C 160.1(3) . . ?
O1C Ti1C O2C 80.0(2) . . ?
O5C Ti1C N1C 176.1(3) . . ?
O3C Ti1C N1C 78.3(3) . . ?
O4C Ti1C N1C 77.5(3) . . ?
O1C Ti1C N1C 84.2(3) . . ?
O2C Ti1C N1C 85.1(3) . . ?
C1C O1C Ti1C 133.5(6) . . ?
C3C O2C Ti1C 134.7(5) . . ?
C12C O3C Ti1C 120.4(6) . . ?
C14C O4C Ti1C 125.5(7) . . ?
C17C O5C Ti1C 167.8(7) . . ?
C13C N1C C16C 111.4(10) . . ?
C13C N1C C15C 111.9(12) . . ?
C16C N1C C15C 106.4(10) . . ?
C13C N1C Ti1C 104.9(7) . . ?
C16C N1C Ti1C 119.0(6) . . ?
C15C N1C Ti1C 103.0(8) . . ?
O1C C1C C2C 123.4(7) . . ?
O1C C1C C4C 115.8(8) . . ?
C2C C1C C4C 120.8(8) . . ?
C3C C2C C1C 121.9(8) . . ?
O2C C3C C2C 122.8(8) . . ?
O2C C3C C8C 115.8(7) . . ?
C2C C3C C8C 121.4(8) . . ?
C6C C4C C7C 108.7(9) . . ?
C6C C4C C1C 114.2(10) . . ?
C7C C4C C1C 110.7(9) . . ?
C6C C4C C5C 113.8(12) . . ?
C7C C4C C5C 105.1(13) . . ?
C1C C4C C5C 103.9(9) . . ?
C11C C8C C10C 111.3(10) . . ?
C11C C8C C3C 106.8(9) . . ?
C10C C8C C3C 114.4(7) . . ?
C11C C8C C9C 110.1(9) . . ?
C10C C8C C9C 108.1(10) . . ?
C3C C8C C9C 106.0(9) . . ?
O3C C12C C13C 110.9(8) . . ?
N1C C13C C12C 111.3(11) . . ?
O4C C14C C15C 112.4(10) . . ?
C14C C15C N1C 111.6(11) . . ?
O5C C17C C18C 106.2(11) . . ?
O5C C17C C19C 101.7(10) . . ?
C18C C17C C19C 111.1(11) . . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.121

