# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_PTC-195
_database_code_depnum_ccdc_archive 'CCDC 1904254'
loop_
_audit_author_name
_audit_author_address
'Xi Fan'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_audit_creation_date             2019-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 N4 O7 Ti2, C3 H4 N2'
_chemical_formula_sum            'C26 H34 N7 O7 Ti2'
_chemical_formula_weight         652.40
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.235(5)
_cell_length_b                   11.733(5)
_cell_length_c                   12.526(6)
_cell_angle_alpha                101.117(4)
_cell_angle_beta                 96.655(8)
_cell_angle_gamma                98.380(5)
_cell_volume                     1585.3(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      3.3521
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12496
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5454
_reflns_number_total             6842
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1370P)²+0.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.1951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H00E-H00Z
 2 with sigma of 0.02
 H00F-H00Z
 2 with sigma of 0.02
3.a :
 N00Y(N010,C4,C5,C6)
3.b Ternary CH refined with riding coordinates:
 C00Z(H00Z), C012(H012)
3.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N00B(H00B), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), N00Y(H00Y), C4(H4), C5(H5),
 C6(H6)
3.d Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00E), C00X(H00F,H00G,H00O), C011(H01A,H01B,H01C), C013(H01D,
 H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ti01 Ti 0.44223(4) 0.39084(3) 0.54324(3) 0.04165(16) Uani 1 1 d . . . . .
Ti02 Ti 0.64037(4) 0.37616(4) 0.32739(3) 0.04675(17) Uani 1 1 d . . . . .
O003 O 0.54636(15) 0.42876(14) 0.43472(12) 0.0413(3) Uani 1 1 d . . . . .
O004 O 0.29892(16) 0.36530(15) 0.41515(13) 0.0505(4) Uani 1 1 d . . . . .
O005 O 0.67598(17) 0.55974(15) 0.35139(14) 0.0493(4) Uani 1 1 d . . . . .
O006 O 0.56060(17) 0.37706(16) 0.64404(14) 0.0546(4) Uani 1 1 d . . . . .
O007 O 0.3844(2) 0.22562(16) 0.52040(17) 0.0618(5) Uani 1 1 d . . . . .
O008 O 0.74782(19) 0.40101(19) 0.22171(15) 0.0638(5) Uani 1 1 d . . . . .
N009 N 0.7948(2) 0.3790(2) 0.44792(18) 0.0552(5) Uani 1 1 d . . . . .
N00A N 0.3753(2) 0.3646(2) 0.21101(17) 0.0604(6) Uani 1 1 d . . . . .
H00A H 0.349784 0.368479 0.273532 0.073 Uiso 1 1 calc R . . . .
N00B N 0.8316(2) 0.4574(2) 0.54364(18) 0.0583(5) Uani 1 1 d . . . . .
H00B H 0.795419 0.515007 0.566964 0.070 Uiso 1 1 calc R . . . .
O00C O 0.6115(2) 0.22129(17) 0.30068(17) 0.0669(5) Uani 1 1 d . . . . .
N00D N 0.4936(2) 0.3757(2) 0.19829(16) 0.0561(5) Uani 1 1 d . . . . .
C00E C 0.2314(2) 0.2549(2) 0.3939(2) 0.0579(7) Uani 1 1 d . . . . .
C00F C 0.7484(2) 0.6022(3) 0.2828(2) 0.0546(6) Uani 1 1 d . . . . .
C00G C 0.2792(3) 0.1778(2) 0.4518(3) 0.0648(7) Uani 1 1 d . . . . .
C00H C 0.7826(3) 0.7181(3) 0.2787(2) 0.0689(8) Uani 1 1 d . . . . .
H00H H 0.752561 0.776775 0.323439 0.083 Uiso 1 1 calc R . . . .
C00I C 0.8752(3) 0.3042(3) 0.4438(3) 0.0745(8) Uani 1 1 d . . . . .
H00I H 0.872375 0.240150 0.386185 0.089 Uiso 1 1 calc R . . . .
C00J C 0.4933(3) 0.3650(3) 0.0904(2) 0.0751(9) Uani 1 1 d . . . . .
H00J H 0.562845 0.370004 0.056600 0.090 Uiso 1 1 calc R . . . .
C00K C 0.3024(3) 0.3469(3) 0.1154(2) 0.0793(9) Uani 1 1 d . . . . .
H00K H 0.217968 0.337388 0.105252 0.095 Uiso 1 1 calc R . . . .
C00L C 0.8619(3) 0.7477(4) 0.2078(3) 0.0890(12) Uani 1 1 d . . . . .
H00L H 0.886304 0.826284 0.205467 0.107 Uiso 1 1 calc R . . . .
C00M C 0.8676(3) 0.5431(4) 0.1403(3) 0.0820(10) Uani 1 1 d . . . . .
H00M H 0.894777 0.484737 0.092594 0.098 Uiso 1 1 calc R . . . .
C00N C 0.9308(3) 0.4343(3) 0.5975(3) 0.0775(9) Uani 1 1 d . . . . .
H00N H 0.972682 0.477207 0.665048 0.093 Uiso 1 1 calc R . . . .
C00O C 0.7887(3) 0.5121(3) 0.2124(2) 0.0623(7) Uani 1 1 d . . . . .
C00P C 0.1263(3) 0.2164(3) 0.3192(3) 0.0746(9) Uani 1 1 d . . . . .
H00P H 0.095012 0.266612 0.278538 0.090 Uiso 1 1 calc R . . . .
C00Q C 0.9609(3) 0.3345(4) 0.5347(3) 0.0860(11) Uani 1 1 d . . . . .
H00Q H 1.025663 0.296621 0.551352 0.103 Uiso 1 1 calc R . . . .
C00R C 0.9049(3) 0.6591(5) 0.1401(3) 0.0952(13) Uani 1 1 d . . . . .
H00R H 0.959870 0.679219 0.093913 0.114 Uiso 1 1 calc R . . . .
C00S C 0.0680(4) 0.1000(4) 0.3063(4) 0.1008(14) Uani 1 1 d . . . . .
H00S H -0.002155 0.072186 0.255190 0.121 Uiso 1 1 calc R . . . .
C00T C 0.3752(4) 0.3455(4) 0.0351(3) 0.0926(12) Uani 1 1 d . . . . .
H00T H 0.350868 0.333860 -0.040243 0.111 Uiso 1 1 calc R . . . .
C00U C 0.2201(4) 0.0640(3) 0.4385(4) 0.1005(13) Uani 1 1 d . . . . .
H00U H 0.252778 0.012919 0.477293 0.121 Uiso 1 1 calc R . . . .
C00V C 0.1122(5) 0.0256(4) 0.3676(5) 0.1143(15) Uani 1 1 d . . . . .
H00V H 0.069519 -0.050070 0.361201 0.137 Uiso 1 1 calc R . . . .
C00W C 0.6755(6) 0.2256(5) 0.6586(5) 0.137(2) Uani 1 1 d . . . . .
H00C H 0.703697 0.251789 0.596424 0.206 Uiso 1 1 calc GR . . . .
H00D H 0.625274 0.149243 0.634323 0.206 Uiso 1 1 calc GR . . . .
H00E H 0.744079 0.220813 0.709938 0.206 Uiso 1 1 calc DGR . . . .
C00X C 0.5718(6) 0.3183(5) 0.8142(3) 0.135(2) Uani 1 1 d . . . . .
H00F H 0.635142 0.304358 0.865992 0.203 Uiso 1 1 calc DGR . . . .
H00G H 0.499079 0.262752 0.811093 0.203 Uiso 1 1 calc GR . . . .
H00O H 0.556185 0.396989 0.837091 0.203 Uiso 1 1 calc GR . . . .
N00Y N 0.8305(5) 0.2213(4) 0.0810(3) 0.1390(18) Uani 1 1 d . . . . .
H00Y H 0.800114 0.271702 0.124326 0.167 Uiso 1 1 calc R . . . .
N010 N 0.9435(4) 0.2236(4) 0.0744(4) 0.184(3) Uani 1 1 d G . . . .
C4 C 0.9534(6) 0.1346(5) 0.0011(5) 0.225(6) Uani 1 1 d G . . . .
H4 H 1.025709 0.114976 -0.020316 0.270 Uiso 1 1 calc R . . . .
C5 C 0.8465(7) 0.0771(6) -0.0377(5) 0.246(6) Uani 1 1 d G . . . .
H5 H 0.827371 0.008459 -0.092224 0.295 Uiso 1 1 calc R . . . .
C6 C 0.7705(5) 0.1307(6) 0.0117(6) 0.226(5) Uani 1 1 d G . . . .
H6 H 0.686409 0.107790 -0.000548 0.271 Uiso 1 1 calc R . . . .
C00Z C 0.6086(6) 0.3049(5) 0.7092(3) 0.137(2) Uani 1 1 d . . . . .
H00Z H 0.681954 0.364263 0.737408 0.165 Uiso 1 1 calc DR . . . .
C011 C 0.6556(8) 0.0295(5) 0.2741(10) 0.251(5) Uani 1 1 d . . . . .
H01A H 0.731179 0.078269 0.271380 0.376 Uiso 1 1 calc GR . . . .
H01B H 0.633949 -0.030603 0.207907 0.376 Uiso 1 1 calc GR . . . .
H01C H 0.664373 -0.006679 0.336427 0.376 Uiso 1 1 calc GR . . . .
C012 C 0.5626(6) 0.1001(4) 0.2839(6) 0.141(2) Uani 1 1 d . . . . .
H012 H 0.538143 0.092686 0.355134 0.169 Uiso 1 1 calc R . . . .
C013 C 0.4531(6) 0.0650(5) 0.2117(7) 0.168(3) Uani 1 1 d . . . . .
H01D H 0.394075 0.110435 0.238510 0.252 Uiso 1 1 calc GR . . . .
H01E H 0.423816 -0.017163 0.206924 0.252 Uiso 1 1 calc GR . . . .
H01F H 0.466006 0.077618 0.140164 0.252 Uiso 1 1 calc GR . . . .


_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

Ti01 O003 1.9659(17) . ?
Ti01 O003 2.0641(19) 2_666 ?
Ti01 O004 2.0813(19) . ?
Ti01 O005 2.0441(19) 2_666 ?
Ti01 O006 1.7724(18) . ?
Ti01 O007 1.907(2) . ?
Ti02 O003 1.8718(17) . ?
Ti02 O005 2.088(2) . ?
Ti02 O008 1.926(2) . ?
Ti02 N009 2.156(2) . ?
Ti02 O00C 1.757(2) . ?
Ti02 N00D 2.170(2) . ?
O004 C00E 1.363(3) . ?
O005 C00F 1.363(3) . ?
O006 C00Z 1.404(4) . ?
O007 C00G 1.355(4) . ?
O008 C00O 1.349(4) . ?
N009 N00B 1.343(3) . ?
N009 C00I 1.347(4) . ?
N00A H00A 0.8600 . ?
N00A N00D 1.348(3) . ?
N00A C00K 1.332(4) . ?
N00B H00B 0.8600 . ?
N00B C00N 1.325(4) . ?
O00C C012 1.414(5) . ?
N00D C00J 1.333(3) . ?
C00E C00G 1.391(4) . ?
C00E C00P 1.378(4) . ?
C00F C00H 1.371(4) . ?
C00F C00O 1.404(4) . ?
C00G C00U 1.372(4) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.383(4) . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.357(5) . ?
C00J H00J 0.9300 . ?
C00J C00T 1.389(5) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.367(5) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.391(6) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.397(4) . ?
C00M C00R 1.365(6) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.388(5) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.396(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00V 1.377(7) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.378(6) . ?
C00V H00V 0.9300 . ?
C00W H00C 0.9600 . ?
C00W H00D 0.9600 . ?
C00W H00E 0.9600 . ?
C00W C00Z 1.386(5) . ?
C00X H00F 0.9600 . ?
C00X H00G 0.9600 . ?
C00X H00O 0.9600 . ?
C00X C00Z 1.412(5) . ?
N00Y H00Y 0.8600 . ?
N00Y N010 1.279(3) . ?
N00Y C6 1.279(3) . ?
N010 C4 1.279(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.279(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.279(3) . ?
C6 H6 0.9300 . ?
C00Z H00Z 0.9800 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C011 C012 1.427(8) . ?
C012 H012 0.9800 . ?
C012 C013 1.397(8) . ?
C013 H01D 0.9600 . ?
C013 H01E 0.9600 . ?
C013 H01F 0.9600 . ?

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
Ti01 Ti01 Ti02 71.02(3) 2_666 2_666 ?
O003 Ti01 Ti01 37.75(5) 2_666 2_666 ?
O003 Ti01 Ti01 40.00(5) . 2_666 ?
O003 Ti01 Ti02 111.01(5) . 2_666 ?
O003 Ti01 Ti02 33.28(5) 2_666 2_666 ?
O003 Ti01 O003 77.75(7) . 2_666 ?
O003 Ti01 O004 90.47(7) 2_666 . ?
O003 Ti01 O004 85.20(8) . . ?
O003 Ti01 O005 149.22(8) . 2_666 ?
O004 Ti01 Ti01 87.31(6) . 2_666 ?
O004 Ti01 Ti02 92.18(5) . 2_666 ?
O005 Ti01 Ti01 109.85(6) 2_666 2_666 ?
O005 Ti01 Ti02 39.40(5) 2_666 2_666 ?
O005 Ti01 O003 72.43(7) 2_666 2_666 ?
O005 Ti01 O004 87.57(8) 2_666 . ?
O006 Ti01 Ti01 102.48(7) . 2_666 ?
O006 Ti01 Ti02 99.19(6) . 2_666 ?
O006 Ti01 O003 102.60(8) . 2_666 ?
O006 Ti01 O003 96.65(8) . . ?
O006 Ti01 O004 166.90(8) . . ?
O006 Ti01 O005 97.08(9) . 2_666 ?
O006 Ti01 O007 89.14(9) . . ?
O007 Ti01 Ti01 150.17(7) . 2_666 ?
O007 Ti01 Ti02 134.72(7) . 2_666 ?
O007 Ti01 O003 112.06(8) . . ?
O007 Ti01 O003 163.98(8) . 2_666 ?
O007 Ti01 O004 78.20(8) . . ?
O007 Ti01 O005 95.57(9) . 2_666 ?
O003 Ti02 Ti01 37.23(5) . 2_666 ?
O003 Ti02 O005 75.37(7) . . ?
O003 Ti02 O008 152.79(9) . . ?
O003 Ti02 N009 92.94(8) . . ?
O003 Ti02 N00D 90.50(9) . . ?
O005 Ti02 Ti01 38.41(5) . 2_666 ?
O005 Ti02 N009 91.08(8) . . ?
O005 Ti02 N00D 87.91(8) . . ?
O008 Ti02 Ti01 115.56(7) . 2_666 ?
O008 Ti02 O005 77.52(8) . . ?
O008 Ti02 N009 89.93(10) . . ?
O008 Ti02 N00D 86.12(9) . . ?
N009 Ti02 Ti01 96.03(7) . 2_666 ?
N009 Ti02 N00D 176.05(9) . . ?
O00C Ti02 Ti01 143.73(8) . 2_666 ?
O00C Ti02 O003 106.94(9) . . ?
O00C Ti02 O005 177.29(8) . . ?
O00C Ti02 O008 100.09(10) . . ?
O00C Ti02 N009 90.20(10) . . ?
O00C Ti02 N00D 90.65(10) . . ?
N00D Ti02 Ti01 85.55(6) . 2_666 ?
Ti01 O003 Ti01 102.25(7) . 2_666 ?
Ti02 O003 Ti01 148.22(9) . . ?
Ti02 O003 Ti01 109.49(8) . 2_666 ?
C00E O004 Ti01 112.66(17) . . ?
Ti01 O005 Ti02 102.19(7) 2_666 . ?
C00F O005 Ti01 141.69(17) . 2_666 ?
C00F O005 Ti02 114.82(16) . . ?
C00Z O006 Ti01 147.0(3) . . ?
C00G O007 Ti01 119.12(18) . . ?
C00O O008 Ti02 119.13(17) . . ?
N00B N009 Ti02 126.84(17) . . ?
N00B N009 C00I 105.2(2) . . ?
C00I N009 Ti02 128.0(2) . . ?
N00D N00A H00A 123.9 . . ?
C00K N00A H00A 123.9 . . ?
C00K N00A N00D 112.1(2) . . ?
N009 N00B H00B 124.4 . . ?
C00N N00B N009 111.2(3) . . ?
C00N N00B H00B 124.4 . . ?
C012 O00C Ti02 167.5(3) . . ?
N00A N00D Ti02 124.19(16) . . ?
C00J N00D Ti02 130.1(2) . . ?
C00J N00D N00A 104.7(2) . . ?
O004 C00E C00G 114.5(2) . . ?
O004 C00E C00P 125.2(3) . . ?
C00P C00E C00G 120.3(3) . . ?
O005 C00F C00H 126.8(3) . . ?
O005 C00F C00O 112.4(2) . . ?
C00H C00F C00O 120.9(3) . . ?
O007 C00G C00E 114.5(2) . . ?
O007 C00G C00U 124.9(3) . . ?
C00U C00G C00E 120.6(3) . . ?
C00F C00H H00H 120.1 . . ?
C00F C00H C00L 119.9(3) . . ?
C00L C00H H00H 120.1 . . ?
N009 C00I H00I 124.4 . . ?
N009 C00I C00Q 111.1(3) . . ?
C00Q C00I H00I 124.4 . . ?
N00D C00J H00J 124.6 . . ?
N00D C00J C00T 110.9(3) . . ?
C00T C00J H00J 124.6 . . ?
N00A C00K H00K 126.5 . . ?
N00A C00K C00T 107.1(3) . . ?
C00T C00K H00K 126.5 . . ?
C00H C00L H00L 120.2 . . ?
C00H C00L C00R 119.6(3) . . ?
C00R C00L H00L 120.2 . . ?
C00O C00M H00M 120.0 . . ?
C00R C00M H00M 120.0 . . ?
C00R C00M C00O 120.0(4) . . ?
N00B C00N H00N 126.3 . . ?
N00B C00N C00Q 107.5(3) . . ?
C00Q C00N H00N 126.2 . . ?
O008 C00O C00F 116.1(2) . . ?
O008 C00O C00M 125.3(3) . . ?
C00M C00O C00F 118.6(3) . . ?
C00E C00P H00P 120.9 . . ?
C00E C00P C00S 118.2(4) . . ?
C00S C00P H00P 120.9 . . ?
C00I C00Q C00N 104.9(3) . . ?
C00I C00Q H00Q 127.5 . . ?
C00N C00Q H00Q 127.5 . . ?
C00L C00R H00R 119.5 . . ?
C00M C00R C00L 121.0(3) . . ?
C00M C00R H00R 119.5 . . ?
C00P C00S H00S 119.3 . . ?
C00V C00S C00P 121.4(4) . . ?
C00V C00S H00S 119.3 . . ?
C00J C00T H00T 127.4 . . ?
C00K C00T C00J 105.2(3) . . ?
C00K C00T H00T 127.4 . . ?
C00G C00U H00U 120.1 . . ?
C00G C00U C00V 119.8(4) . . ?
C00V C00U H00U 120.1 . . ?
C00S C00V C00U 119.6(4) . . ?
C00S C00V H00V 120.2 . . ?
C00U C00V H00V 120.2 . . ?
H00C C00W H00D 109.5 . . ?
H00C C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
C00Z C00W H00C 109.5 . . ?
C00Z C00W H00D 109.5 . . ?
C00Z C00W H00E 109.5 . . ?
H00F C00X H00G 109.5 . . ?
H00F C00X H00O 109.5 . . ?
H00G C00X H00O 109.5 . . ?
C00Z C00X H00F 109.5 . . ?
C00Z C00X H00G 109.5 . . ?
C00Z C00X H00O 109.5 . . ?
N010 N00Y H00Y 126.0 . . ?
N010 N00Y C6 108.0 . . ?
C6 N00Y H00Y 126.0 . . ?
N00Y N010 C4 108.0 . . ?
N010 C4 H4 126.0 . . ?
C5 C4 N010 108.0 . . ?
C5 C4 H4 126.0 . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C6 108.0 . . ?
C6 C5 H5 126.0 . . ?
N00Y C6 C5 108.0 . . ?
N00Y C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
O006 C00Z H00Z 91.6 . . ?
C00W C00Z O006 116.0(3) . . ?
C00W C00Z C00X 129.9(4) . . ?
C00W C00Z H00Z 91.6 . . ?
C00X C00Z O006 113.9(3) . . ?
C00X C00Z H00Z 91.6 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C012 C011 H01A 109.5 . . ?
C012 C011 H01B 109.5 . . ?
C012 C011 H01C 109.5 . . ?
O00C C012 C011 111.3(5) . . ?
O00C C012 H012 103.1 . . ?
C011 C012 H012 103.1 . . ?
C013 C012 O00C 114.2(5) . . ?
C013 C012 C011 119.5(6) . . ?
C013 C012 H012 103.1 . . ?
C012 C013 H01D 109.5 . . ?
C012 C013 H01E 109.5 . . ?
C012 C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_PTC-197
_database_code_depnum_ccdc_archive 'CCDC 1904256'
loop_
_audit_author_name
_audit_author_address
'Xi Fan'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_audit_creation_date             2018-06-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H96 N24 O20 Ti10'
_chemical_formula_sum            'C60 H96 N24 O20 Ti10'
_chemical_formula_weight         1952.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         CONTi
_chemical_oxdiff_usercomment     fx15-21-20
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7282(4)
_cell_length_b                   14.6322(3)
_cell_length_c                   23.1079(6)
_cell_angle_alpha                93.789(2)
_cell_angle_beta                 99.033(2)
_cell_angle_gamma                104.107(2)
_cell_volume                     4419.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14108
_cell_measurement_temperature    295.56(10)
_cell_measurement_theta_max      70.4040
_cell_measurement_theta_min      4.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.506
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.56(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00    1.00    --    0.00  57.00  30.00   50
  2  ω     44.00  69.00   1.00    1.00    --    0.00  57.00  30.00   25
  3  ω    -23.00   7.00   1.00    1.00    --    0.00 112.00  63.00   30
  4  ω    -13.00  20.00   1.00    1.00    --    0.00 -57.00-120.00   33
  5  ω    -67.00 -15.00   1.00    1.00    --    0.00 -57.00-120.00   52
  6  ω     10.00 127.00   1.00    1.16    --   54.00  19.00 -90.00  117
  7  ω      3.00  29.00   1.00    1.16    --   54.00 -57.00 150.00   26
  8  ω     38.00  65.00   1.00    1.16    --   54.00-125.00-180.00   27
  9  ω    -14.00  74.00   1.00    1.16    --   54.00 -57.00 -90.00   88
 10  ω    -15.00  69.00   1.00    1.16    --   54.00 -57.00   0.00   84
 11  ω     84.00 109.00   1.00    1.16    --   54.00-125.00-180.00   25
 12  ω     36.00 103.00   1.00    1.16    --   54.00-125.00 -90.00   67
 13  ω     25.00 120.00   1.00    1.16    --   54.00  77.00 120.00   95
 14  ω    112.00 137.00   1.00    1.16    --  108.00 111.00-150.00   25
 15  ω     60.00 107.00   1.00    1.16    --  108.00-111.00 120.00   47
 16  ω     50.00 126.00   1.00    1.16    --  108.00 -50.00  30.00   76
 17  ω    110.00 146.00   1.00    1.16    --  108.00 112.00  63.00   36
 18  ω     90.00 152.00   1.00    1.16    --  108.00  63.00  60.00   62
 19  ω     52.00 137.00   1.00    1.16    --  108.00 -77.00 120.00   85
 20  ω     87.00 113.00   1.00    1.16    --  108.00-111.00-150.00   26
 21  ω     77.00 109.00   1.00    1.16    --  108.00-111.00  60.00   32
 22  ω     37.00 109.00   1.00    1.16    --  108.00-111.00 -60.00   72
 23  ω     36.00 134.00   1.00    1.16    --  108.00 -38.00 120.00   98
 24  ω    102.00 127.00   1.00    1.16    --  108.00 111.00  90.00   25
 25  ω    100.00 126.00   1.00    1.16    --  108.00 111.00   0.00   26
 26  ω     40.00 134.00   1.00    1.16    --  108.00 -38.00 -90.00   94
 27  ω     42.00 178.00   1.00    1.16    --  108.00  12.00-180.00  136
 28  ω     41.00 134.00   1.00    1.16    --  108.00 -77.00 -60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0569024000
_diffrn_orient_matrix_UB_12      -0.0323539000
_diffrn_orient_matrix_UB_13      -0.0637940000
_diffrn_orient_matrix_UB_21      0.1007938000
_diffrn_orient_matrix_UB_22      -0.0069088000
_diffrn_orient_matrix_UB_23      -0.0190855000
_diffrn_orient_matrix_UB_31      -0.0208225000
_diffrn_orient_matrix_UB_32      -0.1040776000
_diffrn_orient_matrix_UB_33      0.0133345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13921
_reflns_number_total             16568
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16568
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0913P)²+0.5875P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1537
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(H1B)=Sof(C3A)=Sof(H3AB)=Sof(H3AC)=Sof(H3AD)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=1-FVAR(1)
 Sof(H1A)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C01W(H01W), C01Z(H01Z), C021(H021), C02E(H02E), C02P(H02T), C02R(H02X),
 C030(H030), C1(H1A), C1(H1B)
4.b Aromatic/amide H refined with riding coordinates:
 N01E(H01E), N01F(H01F), N01G(H01G), N01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01X(H01X),
 C01Y(H01Y), C020(H020), C022(H022), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M)
4.c Idealised Me refined as rotating group:
 C02N(H02N,H02O,H02P), C02O(H02Q,H02R,H02S), C02Q(H02U,H02V,H02W), C02S(H02Y,H,
 HA), C02T(H02Z,HB,HC), C02U(H02,HD,HE), C02V(H0AA,HF,HG), C02W(H1AA,HH,HI),
 C02X(H2AA,HJ,HK), C02Y(H3AA,HL,HM), C02Z(H4AA,HN,HO), C031(H03A,H03B,H03C),
 C033(H03D,H03E,H03F), C034(H03G,H03H,H03I), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C),
 C3A(H3AB,H3AC,H3AD), C9A(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ti01 Ti 0.54954(4) 0.66320(4) 0.79979(2) 0.02920(13) Uani 1 1 d . . . . .
Ti02 Ti 0.38499(4) 0.64854(4) 0.66228(2) 0.02847(13) Uani 1 1 d . . . . .
Ti03 Ti 0.49929(4) 0.84384(4) 0.70589(2) 0.03144(13) Uani 1 1 d . . . . .
Ti04 Ti 0.28556(4) 0.53672(4) 0.74664(2) 0.02986(13) Uani 1 1 d . . . . .
Ti05 Ti 0.39987(4) 0.76084(4) 0.83180(2) 0.02933(13) Uani 1 1 d . . . . .
Ti06 Ti 0.49564(4) 0.46576(4) 0.70148(3) 0.03267(14) Uani 1 1 d . . . . .
Ti07 Ti 0.23686(4) 0.77260(4) 0.73711(2) 0.03122(13) Uani 1 1 d . . . . .
Ti08 Ti 0.64165(5) 0.91235(4) 0.84357(3) 0.03615(14) Uani 1 1 d . . . . .
Ti09 Ti 0.27374(5) 0.81419(4) 0.59758(3) 0.03560(14) Uani 1 1 d . . . . .
Ti0A Ti 0.16250(5) 0.62137(4) 0.84639(3) 0.03563(14) Uani 1 1 d . . . . .
O00B O 0.50082(16) 0.71660(14) 0.71878(9) 0.0291(4) Uani 1 1 d . . . . .
O00C O 0.54571(16) 0.78551(14) 0.84124(9) 0.0314(4) Uani 1 1 d . . . . .
O00D O 0.27690(16) 0.64395(14) 0.70582(9) 0.0296(4) Uani 1 1 d . . . . .
O00E O 0.25198(16) 0.72963(14) 0.81637(9) 0.0309(4) Uani 1 1 d . . . . .
O00F O 0.39203(16) 0.77399(14) 0.63963(9) 0.0318(4) Uani 1 1 d . . . . .
O00G O 0.38042(16) 0.52757(14) 0.69219(9) 0.0291(4) Uani 1 1 d . . . . .
O00H O 0.40746(16) 0.63769(14) 0.80396(9) 0.0286(4) Uani 1 1 d . . . . .
O00I O 0.38123(16) 0.81703(14) 0.76044(9) 0.0295(4) Uani 1 1 d . . . . .
O00J O 0.56845(17) 0.55844(15) 0.75648(10) 0.0358(5) Uani 1 1 d . . . . .
O00K O 0.20870(17) 0.79456(16) 0.65838(10) 0.0373(5) Uani 1 1 d . . . . .
O00L O 0.20966(18) 0.53799(16) 0.80755(10) 0.0368(5) Uani 1 1 d . . . . .
O00M O 0.58682(18) 0.92207(15) 0.76967(10) 0.0389(5) Uani 1 1 d . . . . .
O00N O 0.59721(19) 0.62698(16) 0.87104(10) 0.0411(5) Uani 1 1 d . . . . .
O00O O 0.18410(18) 0.44288(17) 0.69905(11) 0.0434(6) Uani 1 1 d . . . . .
O00P O 0.1960(2) 0.87555(17) 0.76570(11) 0.0431(6) Uani 1 1 d . . . . .
O00Q O 0.59297(19) 0.86856(18) 0.65584(11) 0.0437(6) Uani 1 1 d . . . . .
O00R O 0.5807(2) 0.39044(18) 0.69639(13) 0.0488(6) Uani 1 1 d . . . . .
O00S O 0.0772(2) 0.54299(19) 0.88456(12) 0.0512(6) Uani 1 1 d . . . . .
N00T N 0.4366(2) 0.96115(19) 0.68273(13) 0.0386(6) Uani 1 1 d . . . . .
O00U O 0.7379(2) 1.02232(18) 0.86238(13) 0.0550(7) Uani 1 1 d . . . . .
N00V N 0.4140(2) 0.38996(19) 0.76203(13) 0.0391(6) Uani 1 1 d . . . . .
O00W O 0.1829(2) 0.8530(2) 0.54609(12) 0.0538(7) Uani 1 1 d . . . . .
N00X N 0.3517(2) 0.43215(19) 0.78821(13) 0.0395(6) Uani 1 1 d . . . . .
N00Y N 0.6988(2) 0.74214(19) 0.79117(13) 0.0379(6) Uani 1 1 d . . . . .
N00Z N 0.0874(2) 0.6769(2) 0.72663(13) 0.0389(6) Uani 1 1 d . . . . .
N010 N 0.2780(2) 0.6085(2) 0.58036(12) 0.0399(6) Uani 1 1 d . . . . .
N011 N 0.4839(2) 0.6021(2) 0.60955(13) 0.0388(6) Uani 1 1 d . . . . .
N012 N 0.3733(2) 0.7167(2) 0.91621(12) 0.0395(6) Uani 1 1 d . . . . .
N013 N 0.3798(2) 0.35521(19) 0.63312(13) 0.0390(6) Uani 1 1 d . . . . .
N014 N 0.2301(2) 0.6725(2) 0.55749(13) 0.0439(7) Uani 1 1 d . . . . .
N015 N 0.7394(2) 0.83223(19) 0.81730(13) 0.0396(6) Uani 1 1 d . . . . .
N016 N 0.3608(2) 0.95194(19) 0.63574(12) 0.0382(6) Uani 1 1 d . . . . .
N017 N 0.5332(2) 0.5365(2) 0.62844(13) 0.0397(6) Uani 1 1 d . . . . .
N018 N 0.7037(3) 0.8762(2) 0.93584(14) 0.0466(7) Uani 1 1 d . . . . .
N019 N 0.0540(2) 0.6296(2) 0.77177(13) 0.0410(6) Uani 1 1 d . . . . .
N01A N 0.4387(2) 0.8985(2) 0.88187(13) 0.0411(7) Uani 1 1 d . . . . .
N01B N 0.3785(3) 0.8430(2) 0.52963(13) 0.0477(7) Uani 1 1 d . . . . .
N01C N 0.2802(2) 0.6612(2) 0.92147(13) 0.0434(7) Uani 1 1 d . . . . .
N01D N 0.5321(2) 0.9585(2) 0.88431(14) 0.0448(7) Uani 1 1 d . . . . .
N01E N 0.4807(3) 0.8656(2) 0.54205(14) 0.0491(8) Uani 1 1 d . . . . .
H01E H 0.5154 0.8669 0.5766 0.059 Uiso 1 1 calc R . . . .
N01F N 0.2785(2) 0.3385(2) 0.62969(15) 0.0500(8) Uani 1 1 d . . . . .
H01F H 0.2498 0.3659 0.6537 0.060 Uiso 1 1 calc R . . . .
N01G N 0.6916(3) 0.7875(2) 0.95004(15) 0.0560(9) Uani 1 1 d . . . . .
H01G H 0.6580 0.7379 0.9266 0.067 Uiso 1 1 calc R . . . .
N01H N 0.1012(3) 0.7380(2) 0.88665(14) 0.0491(8) Uani 1 1 d . . . . .
N01I N 0.1154(2) 0.8253(2) 0.86971(15) 0.0477(7) Uani 1 1 d . . . . .
H01I H 0.1487 0.8443 0.8423 0.057 Uiso 1 1 calc R . . . .
C01J C 0.3438(3) 1.0378(3) 0.63016(17) 0.0462(8) Uani 1 1 d . . . . .
H01J H 0.2952 1.0509 0.6014 0.055 Uiso 1 1 calc R . . . .
C01K C 0.3912(3) 0.2982(3) 0.58902(17) 0.0473(9) Uani 1 1 d . . . . .
H01K H 0.4539 0.2941 0.5801 0.057 Uiso 1 1 calc R . . . .
C01L C 0.4662(3) 1.0522(2) 0.70529(18) 0.0493(9) Uani 1 1 d . . . . .
H01L H 0.5177 1.0773 0.7376 0.059 Uiso 1 1 calc R . . . .
C01M C 0.8378(3) 0.8554(3) 0.8118(2) 0.0557(10) Uani 1 1 d . . . . .
H01M H 0.8835 0.9139 0.8254 0.067 Uiso 1 1 calc R . . . .
C01N C 0.4273(4) 0.3169(3) 0.79144(19) 0.0548(10) Uani 1 1 d . . . . .
H01N H 0.4678 0.2772 0.7827 0.066 Uiso 1 1 calc R . . . .
C01O C 0.0094(3) 0.6585(3) 0.68128(18) 0.0500(9) Uani 1 1 d . . . . .
H01O H 0.0121 0.6822 0.6450 0.060 Uiso 1 1 calc R . . . .
C01P C -0.0438(3) 0.5835(3) 0.75296(19) 0.0531(10) Uani 1 1 d . . . . .
H01P H -0.0849 0.5458 0.7753 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.3565(4) 0.8501(4) 0.47207(17) 0.0623(12) Uani 1 1 d . . . . .
H01Q H 0.2906 0.8384 0.4506 0.075 Uiso 1 1 calc R . . . .
C01R C 0.4294(3) 0.7394(3) 0.97045(16) 0.0518(9) Uani 1 1 d . . . . .
H01R H 0.4961 0.7771 0.9792 0.062 Uiso 1 1 calc R . . . .
C01S C 0.2974(4) 0.2456(3) 0.55797(19) 0.0578(11) Uani 1 1 d . . . . .
H01S H 0.2851 0.2003 0.5257 0.069 Uiso 1 1 calc R . . . .
C01T C 0.3271(4) 0.3829(3) 0.8328(2) 0.0582(11) Uani 1 1 d . . . . .
H01T H 0.2850 0.3967 0.8582 0.070 Uiso 1 1 calc R . . . .
C01U C 0.7720(3) 0.7112(3) 0.77118(19) 0.0511(9) Uani 1 1 d . . . . .
H01U H 0.7637 0.6513 0.7518 0.061 Uiso 1 1 calc R . . . .
C01V C 0.5222(4) 0.8858(3) 0.49463(19) 0.0606(11) Uani 1 1 d . . . . .
H01V H 0.5916 0.9027 0.4933 0.073 Uiso 1 1 calc R . . . .
C01W C 0.1843(4) 0.9605(3) 0.7430(2) 0.0545(10) Uani 1 1 d . . . . .
H01W H 0.2162 0.9671 0.7079 0.065 Uiso 1 1 calc R . . . .
C01X C -0.0752(3) 0.5996(3) 0.6961(2) 0.0581(11) Uani 1 1 d . . . . .
H01X H -0.1395 0.5759 0.6728 0.070 Uiso 1 1 calc R . . . .
C01Y C 0.2420(4) 0.5270(3) 0.54518(18) 0.0592(11) Uani 1 1 d . . . . .
H01Y H 0.2630 0.4719 0.5506 0.071 Uiso 1 1 calc R . . . .
C01Z C 0.6087(4) 0.5396(3) 0.89050(19) 0.0579(11) Uani 1 1 d . . . . .
H01Z H 0.5748 0.4884 0.8590 0.069 Uiso 1 1 calc R . . . .
C020 C 0.8617(3) 0.7816(3) 0.7836(2) 0.0632(12) Uani 1 1 d . . . . .
H020 H 0.9248 0.7791 0.7747 0.076 Uiso 1 1 calc R . . . .
C021 C 0.7013(3) 0.9024(4) 0.6666(2) 0.0619(12) Uani 1 1 d . . . . .
H021 H 0.7270 0.8997 0.7083 0.074 Uiso 1 1 calc R . . . .
C022 C 0.2818(4) 0.6512(3) 0.97891(17) 0.0569(11) Uani 1 1 d . . . . .
H022 H 0.2276 0.6167 0.9946 0.068 Uiso 1 1 calc R . . . .
C023 C 0.3751(4) 0.6995(3) 1.01117(17) 0.0629(12) Uani 1 1 d . . . . .
H023 H 0.3966 0.7039 1.0517 0.075 Uiso 1 1 calc R . . . .
C024 C 0.5187(4) 0.6333(3) 0.56228(19) 0.0605(12) Uani 1 1 d . . . . .
H024 H 0.4972 0.6785 0.5407 0.073 Uiso 1 1 calc R . . . .
C025 C 0.1648(4) 0.6291(3) 0.5087(2) 0.0686(14) Uani 1 1 d . . . . .
H025 H 0.1228 0.6575 0.4845 0.082 Uiso 1 1 calc R . . . .
C026 C 0.2276(3) 0.2744(3) 0.5847(2) 0.0601(11) Uani 1 1 d . . . . .
H026 H 0.1571 0.2533 0.5738 0.072 Uiso 1 1 calc R . . . .
C027 C 0.4086(4) 1.1031(3) 0.67320(18) 0.0544(10) Uani 1 1 d . . . . .
H027 H 0.4129 1.1675 0.6794 0.065 Uiso 1 1 calc R . . . .
C028 C 0.3834(3) 0.9442(3) 0.9097(2) 0.0617(12) Uani 1 1 d . . . . .
H028 H 0.3164 0.9190 0.9144 0.074 Uiso 1 1 calc R . . . .
C029 C 0.5337(4) 1.0406(3) 0.9136(2) 0.0706(14) Uani 1 1 d . . . . .
H029 H 0.5890 1.0938 0.9213 0.085 Uiso 1 1 calc R . . . .
C02A C 0.3724(4) 0.3093(3) 0.8362(2) 0.0681(13) Uani 1 1 d . . . . .
H02A H 0.3670 0.2642 0.8629 0.082 Uiso 1 1 calc R . . . .
C02B C 0.0717(4) 0.8791(3) 0.9004(2) 0.0626(12) Uani 1 1 d . . . . .
H02B H 0.0721 0.9420 0.8961 0.075 Uiso 1 1 calc R . . . .
C02C C 0.7378(4) 0.7853(4) 1.00470(19) 0.0726(14) Uani 1 1 d . . . . .
H02C H 0.7394 0.7313 1.0236 0.087 Uiso 1 1 calc R . . . .
C02D C 0.5983(4) 0.5294(3) 0.5923(2) 0.0591(11) Uani 1 1 d . . . . .
H02D H 0.6420 0.4896 0.5958 0.071 Uiso 1 1 calc R . . . .
C02E C 0.0794(3) 0.4015(4) 0.6980(2) 0.0774(17) Uani 1 1 d . . . . .
H02E H 0.0550 0.4405 0.7257 0.093 Uiso 1 1 calc R . . . .
C02F C 0.7601(4) 0.9299(3) 0.98354(19) 0.0646(12) Uani 1 1 d . . . . .
H02F H 0.7820 0.9957 0.9867 0.077 Uiso 1 1 calc R . . . .
C02G C 0.1687(4) 0.5371(4) 0.4995(2) 0.0814(17) Uani 1 1 d . . . . .
H02G H 0.1306 0.4914 0.4692 0.098 Uiso 1 1 calc R . . . .
C02H C 0.4447(4) 0.8773(4) 0.44835(19) 0.0702(13) Uani 1 1 d . . . . .
H02H H 0.4497 0.8874 0.4095 0.084 Uiso 1 1 calc R . . . .
C02I C 0.7823(5) 0.8759(4) 1.0279(2) 0.0778(16) Uani 1 1 d . . . . .
H02I H 0.8197 0.8971 1.0656 0.093 Uiso 1 1 calc R . . . .
C02J C 0.0460(4) 0.7378(4) 0.9293(2) 0.0725(14) Uani 1 1 d . . . . .
H02J H 0.0238 0.6859 0.9495 0.087 Uiso 1 1 calc R . . . .
C02K C 0.4412(4) 1.0345(4) 0.9304(3) 0.089(2) Uani 1 1 d . . . . .
H02K H 0.4216 1.0814 0.9514 0.107 Uiso 1 1 calc R . . . .
C02L C 0.0262(5) 0.8247(4) 0.9394(2) 0.0801(16) Uani 1 1 d . . . . .
H02L H -0.0103 0.8426 0.9669 0.096 Uiso 1 1 calc R . . . .
C02M C 0.5919(5) 0.5884(4) 0.5498(2) 0.0770(16) Uani 1 1 d . . . . .
H02M H 0.6285 0.5968 0.5192 0.092 Uiso 1 1 calc R . . . .
C02N C 0.0210(4) 0.4009(6) 0.6369(3) 0.121(3) Uani 1 1 d . . . . .
H02N H 0.0322 0.4645 0.6264 0.182 Uiso 1 1 calc GR . . . .
H02O H -0.0505 0.3748 0.6362 0.182 Uiso 1 1 calc GR . . . .
H02P H 0.0442 0.3629 0.6092 0.182 Uiso 1 1 calc GR . . . .
C02O C 0.5577(6) 0.5233(4) 0.9430(3) 0.102(2) Uani 1 1 d . . . . .
H02Q H 0.5942 0.5699 0.9753 0.154 Uiso 1 1 calc GR . . . .
H02R H 0.5575 0.4611 0.9540 0.154 Uiso 1 1 calc GR . . . .
H02S H 0.4887 0.5283 0.9334 0.154 Uiso 1 1 calc GR . . . .
C02P C 0.0365(5) 0.4482(5) 0.8925(4) 0.117(3) Uani 1 1 d . . . . .
H02T H 0.0309 0.4147 0.8534 0.140 Uiso 1 1 calc R . . . .
C02Q C 0.7198(5) 0.5438(5) 0.9035(3) 0.106(2) Uani 1 1 d . . . . .
H02U H 0.7479 0.5521 0.8681 0.159 Uiso 1 1 calc GR . . . .
H02V H 0.7287 0.4858 0.9180 0.159 Uiso 1 1 calc GR . . . .
H02W H 0.7543 0.5961 0.9327 0.159 Uiso 1 1 calc GR . . . .
C02R C 0.0926(5) 0.8768(6) 0.5251(3) 0.111(3) Uani 1 1 d . . . . .
H02X H 0.1071 0.9390 0.5478 0.134 Uiso 1 1 calc R . . . .
C02S C 0.7448(5) 0.8408(6) 0.6304(3) 0.132(3) Uani 1 1 d . . . . .
H02Y H 0.7207 0.7761 0.6379 0.198 Uiso 1 1 calc GR . . . .
H H 0.8179 0.8600 0.6403 0.198 Uiso 1 1 calc GR . . . .
HA H 0.7239 0.8463 0.5894 0.198 Uiso 1 1 calc GR . . . .
C02T C 0.2371(7) 1.0433(4) 0.7867(3) 0.119(3) Uani 1 1 d . . . . .
H02Z H 0.2010 1.0431 0.8191 0.179 Uiso 1 1 calc GR . . . .
HB H 0.2391 1.1006 0.7685 0.179 Uiso 1 1 calc GR . . . .
HC H 0.3055 1.0397 0.8010 0.179 Uiso 1 1 calc GR . . . .
C02U C 0.7289(5) 1.0040(5) 0.6537(4) 0.132(3) Uani 1 1 d . . . . .
H02 H 0.7013 1.0079 0.6134 0.198 Uiso 1 1 calc GR . . . .
HD H 0.8018 1.0276 0.6602 0.198 Uiso 1 1 calc GR . . . .
HE H 0.7012 1.0415 0.6792 0.198 Uiso 1 1 calc GR . . . .
C02V C 0.0736(5) 0.9536(5) 0.7247(4) 0.122(3) Uani 1 1 d . . . . .
H0AA H 0.0412 0.8943 0.7010 0.183 Uiso 1 1 calc GR . . . .
HF H 0.0654 1.0049 0.7022 0.183 Uiso 1 1 calc GR . . . .
HG H 0.0429 0.9570 0.7591 0.183 Uiso 1 1 calc GR . . . .
C02W C 0.1059(6) 0.4073(5) 0.9299(4) 0.142(4) Uani 1 1 d . . . . .
H1AA H 0.1748 0.4355 0.9253 0.214 Uiso 1 1 calc GR . . . .
HH H 0.0896 0.3402 0.9190 0.214 Uiso 1 1 calc GR . . . .
HI H 0.0995 0.4193 0.9703 0.214 Uiso 1 1 calc GR . . . .
C02X C 0.0663(6) 0.3045(5) 0.7175(4) 0.141(4) Uani 1 1 d . . . . .
H2AA H 0.1255 0.3028 0.7453 0.212 Uiso 1 1 calc GR . . . .
HJ H 0.0579 0.2591 0.6839 0.212 Uiso 1 1 calc GR . . . .
HK H 0.0070 0.2892 0.7357 0.212 Uiso 1 1 calc GR . . . .
C02Y C 0.7089(6) 0.3293(6) 0.6648(4) 0.149(4) Uani 1 1 d . . . . .
H3AA H 0.6793 0.2628 0.6535 0.223 Uiso 1 1 calc GR . . . .
HL H 0.7812 0.3406 0.6774 0.223 Uiso 1 1 calc GR . . . .
HM H 0.6957 0.3637 0.6317 0.223 Uiso 1 1 calc GR . . . .
C02Z C 0.0862(8) 0.9054(10) 0.4691(4) 0.216(7) Uani 1 1 d . . . . .
H4AA H 0.1426 0.9589 0.4685 0.324 Uiso 1 1 calc GR . . . .
HN H 0.0233 0.9231 0.4586 0.324 Uiso 1 1 calc GR . . . .
HO H 0.0882 0.8543 0.4415 0.324 Uiso 1 1 calc GR . . . .
C030 C 0.6660(6) 0.3595(7) 0.7108(4) 0.142(4) Uani 1 1 d . . . . .
H030 H 0.7089 0.4240 0.7120 0.170 Uiso 1 1 calc R . . . .
C031 C 0.0073(6) 0.8321(9) 0.5465(5) 0.204(6) Uani 1 1 d . . . . .
H03A H -0.0076 0.7649 0.5358 0.306 Uiso 1 1 calc GR . . . .
H03B H -0.0497 0.8549 0.5298 0.306 Uiso 1 1 calc GR . . . .
H03C H 0.0197 0.8451 0.5886 0.306 Uiso 1 1 calc GR . . . .
C033 C -0.0641(6) 0.4281(6) 0.9012(5) 0.165(4) Uani 1 1 d . . . . .
H03D H -0.0659 0.4216 0.9422 0.247 Uiso 1 1 calc GR . . . .
H03E H -0.1025 0.3701 0.8779 0.247 Uiso 1 1 calc GR . . . .
H03F H -0.0934 0.4788 0.8897 0.247 Uiso 1 1 calc GR . . . .
C034 C 0.7032(7) 0.3578(9) 0.7691(4) 0.190(5) Uani 1 1 d . . . . .
H03G H 0.6971 0.4132 0.7915 0.285 Uiso 1 1 calc GR . . . .
H03H H 0.7737 0.3570 0.7739 0.285 Uiso 1 1 calc GR . . . .
H03I H 0.6648 0.3020 0.7829 0.285 Uiso 1 1 calc GR . . . .
C1 C 0.8004(8) 1.1099(5) 0.8584(6) 0.154(4) Uani 1 1 d . U . . .
H1A H 0.8540 1.0981 0.8881 0.185 Uiso 0.47(2) 1 calc R . P A 1
H1B H 0.7818 1.1458 0.8903 0.185 Uiso 0.53(2) 1 calc R . P A 2
C3 C 0.864(3) 1.1213(13) 0.8190(19) 0.21(3) Uani 0.47(2) 1 d . U P A 1
H3A H 0.9263 1.1061 0.8352 0.309 Uiso 0.47(2) 1 calc GR . P A 1
H3B H 0.8793 1.1860 0.8102 0.309 Uiso 0.47(2) 1 calc GR . P A 1
H3C H 0.8323 1.0801 0.7835 0.309 Uiso 0.47(2) 1 calc GR . P A 1
C9 C 0.789(3) 1.1827(12) 0.896(2) 0.29(3) Uani 0.47(2) 1 d . U P A 1
H9A H 0.7330 1.2058 0.8792 0.429 Uiso 0.47(2) 1 calc GR . P A 1
H9B H 0.8508 1.2333 0.9034 0.429 Uiso 0.47(2) 1 calc GR . P A 1
H9C H 0.7769 1.1593 0.9332 0.429 Uiso 0.47(2) 1 calc GR . P A 1
C3A C 0.772(3) 1.156(2) 0.815(2) 0.33(4) Uani 0.53(2) 1 d . U P A 2
H3AB H 0.7551 1.1155 0.7785 0.496 Uiso 0.53(2) 1 calc GR . P A 2
H3AC H 0.8265 1.2104 0.8126 0.496 Uiso 0.53(2) 1 calc GR . P A 2
H3AD H 0.7130 1.1769 0.8218 0.496 Uiso 0.53(2) 1 calc GR . P A 2
C9A C 0.9102(10) 1.1165(11) 0.8868(11) 0.134(9) Uani 0.53(2) 1 d . . P A 2
H9AA H 0.9138 1.1115 0.9282 0.202 Uiso 0.53(2) 1 calc GR . P A 2
H9AB H 0.9534 1.1762 0.8810 0.202 Uiso 0.53(2) 1 calc GR . P A 2
H9AC H 0.9326 1.0659 0.8690 0.202 Uiso 0.53(2) 1 calc GR . P A 2


_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



Ti01 O00B 2.149(2) . ?
Ti01 O00C 1.990(2) . ?
Ti01 O00H 1.914(2) . ?
Ti01 O00J 1.868(2) . ?
Ti01 O00N 1.835(2) . ?
Ti01 N00Y 2.140(3) . ?
Ti02 O00B 1.905(2) . ?
Ti02 O00D 1.910(2) . ?
Ti02 O00F 1.926(2) . ?
Ti02 O00G 1.933(2) . ?
Ti02 N010 2.155(3) . ?
Ti02 N011 2.156(3) . ?
Ti03 O00B 1.909(2) . ?
Ti03 O00F 1.977(2) . ?
Ti03 O00I 2.183(2) . ?
Ti03 O00M 1.864(2) . ?
Ti03 O00Q 1.849(2) . ?
Ti03 N00T 2.161(3) . ?
Ti04 O00D 1.902(2) . ?
Ti04 O00G 1.968(2) . ?
Ti04 O00H 2.140(2) . ?
Ti04 O00L 1.880(2) . ?
Ti04 O00O 1.850(2) . ?
Ti04 N00X 2.164(3) . ?
Ti05 O00C 1.920(2) . ?
Ti05 O00E 1.938(2) . ?
Ti05 O00H 1.906(2) . ?
Ti05 O00I 1.900(2) . ?
Ti05 N012 2.152(3) . ?
Ti05 N01A 2.158(3) . ?
Ti06 O00G 1.996(2) . ?
Ti06 O00J 1.779(2) . ?
Ti06 O00R 1.801(2) . ?
Ti06 N00V 2.130(3) . ?
Ti06 N013 2.294(3) . ?
Ti06 N017 2.105(3) . ?
Ti07 O00D 2.195(2) . ?
Ti07 O00E 1.972(2) . ?
Ti07 O00I 1.906(2) . ?
Ti07 O00K 1.865(2) . ?
Ti07 O00P 1.848(2) . ?
Ti07 N00Z 2.151(3) . ?
Ti08 O00C 1.989(2) . ?
Ti08 O00M 1.784(2) . ?
Ti08 O00U 1.793(3) . ?
Ti08 N015 2.115(3) . ?
Ti08 N018 2.313(3) . ?
Ti08 N01D 2.112(3) . ?
Ti09 O00F 1.993(2) . ?
Ti09 O00K 1.782(2) . ?
Ti09 O00W 1.807(3) . ?
Ti09 N014 2.117(3) . ?
Ti09 N016 2.128(3) . ?
Ti09 N01B 2.283(3) . ?
Ti0A O00E 1.991(2) . ?
Ti0A O00L 1.771(2) . ?
Ti0A O00S 1.808(3) . ?
Ti0A N019 2.125(3) . ?
Ti0A N01C 2.118(3) . ?
Ti0A N01H 2.286(3) . ?
O00N C01Z 1.419(4) . ?
O00O C02E 1.412(5) . ?
O00P C01W 1.416(4) . ?
O00Q C021 1.423(4) . ?
O00R C030 1.358(6) . ?
O00S C02P 1.400(6) . ?
N00T N016 1.356(4) . ?
N00T C01L 1.338(4) . ?
O00U C1 1.375(6) . ?
N00V N00X 1.360(4) . ?
N00V C01N 1.338(5) . ?
O00W C02R 1.391(6) . ?
N00X C01T 1.336(5) . ?
N00Y N015 1.358(4) . ?
N00Y C01U 1.329(5) . ?
N00Z N019 1.366(4) . ?
N00Z C01O 1.336(5) . ?
N010 N014 1.359(4) . ?
N010 C01Y 1.337(5) . ?
N011 N017 1.361(4) . ?
N011 C024 1.324(5) . ?
N012 N01C 1.365(4) . ?
N012 C01R 1.339(5) . ?
N013 N01F 1.340(4) . ?
N013 C01K 1.327(4) . ?
N014 C025 1.337(5) . ?
N015 C01M 1.339(5) . ?
N016 C01J 1.343(4) . ?
N017 C02D 1.331(5) . ?
N018 N01G 1.337(5) . ?
N018 C02F 1.324(5) . ?
N019 C01P 1.336(5) . ?
N01A N01D 1.356(4) . ?
N01A C028 1.335(5) . ?
N01B N01E 1.341(5) . ?
N01B C01Q 1.334(5) . ?
N01C C022 1.342(5) . ?
N01D C029 1.334(5) . ?
N01E C01V 1.330(5) . ?
N01F C026 1.331(5) . ?
N01G C02C 1.328(5) . ?
N01H N01I 1.338(5) . ?
N01H C02J 1.335(5) . ?
N01I C02B 1.332(5) . ?
C01J C027 1.370(6) . ?
C01K C01S 1.385(6) . ?
C01L C027 1.381(6) . ?
C01M C020 1.358(6) . ?
C01N C02A 1.366(6) . ?
C01O C01X 1.374(6) . ?
C01P C01X 1.370(6) . ?
C01Q C02H 1.389(7) . ?
C01R C023 1.364(6) . ?
C01S C026 1.351(6) . ?
C01T C02A 1.370(6) . ?
C01U C020 1.375(5) . ?
C01V C02H 1.361(7) . ?
C01W C02T 1.481(7) . ?
C01W C02V 1.488(8) . ?
C01Y C02G 1.381(6) . ?
C01Z C02O 1.498(7) . ?
C01Z C02Q 1.493(7) . ?
C021 C02S 1.479(8) . ?
C021 C02U 1.505(8) . ?
C022 C023 1.373(6) . ?
C024 C02M 1.382(6) . ?
C025 C02G 1.364(6) . ?
C028 C02K 1.374(6) . ?
C029 C02K 1.370(7) . ?
C02B C02L 1.365(7) . ?
C02C C02I 1.351(7) . ?
C02D C02M 1.356(7) . ?
C02E C02N 1.508(8) . ?
C02E C02X 1.496(9) . ?
C02F C02I 1.377(7) . ?
C02J C02L 1.376(7) . ?
C02P C02W 1.450(10) . ?
C02P C033 1.390(9) . ?
C02R C02Z 1.382(9) . ?
C02R C031 1.376(10) . ?
C02Y C030 1.391(9) . ?
C030 C034 1.368(10) . ?
C1 C3 1.35(2) . ?
C1 C9 1.39(2) . ?
C1 C3A 1.31(3) . ?
C1 C9A 1.524(18) . ?

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
O00B Ti01 Ti05 77.68(6) . . ?
O00C Ti01 Ti05 40.59(6) . . ?
O00C Ti01 O00B 87.33(8) . . ?
O00C Ti01 N00Y 82.84(10) . . ?
O00H Ti01 Ti05 39.82(6) . . ?
O00H Ti01 O00B 82.61(9) . . ?
O00H Ti01 O00C 79.73(9) . . ?
O00H Ti01 N00Y 158.75(10) . . ?
O00J Ti01 Ti05 145.41(7) . . ?
O00J Ti01 O00B 89.48(9) . . ?
O00J Ti01 O00C 171.89(10) . . ?
O00J Ti01 O00H 107.27(9) . . ?
O00J Ti01 N00Y 89.43(10) . . ?
O00N Ti01 Ti05 101.29(8) . . ?
O00N Ti01 O00B 175.54(10) . . ?
O00N Ti01 O00C 89.12(10) . . ?
O00N Ti01 O00H 99.41(11) . . ?
O00N Ti01 O00J 93.68(10) . . ?
O00N Ti01 N00Y 92.34(12) . . ?
N00Y Ti01 Ti05 120.52(8) . . ?
N00Y Ti01 O00B 84.54(10) . . ?
Ti04 Ti02 Ti03 116.40(2) . . ?
O00B Ti02 Ti03 39.89(6) . . ?
O00B Ti02 Ti04 94.99(7) . . ?
O00B Ti02 O00D 101.64(9) . . ?
O00B Ti02 O00F 81.38(9) . . ?
O00B Ti02 O00G 94.85(9) . . ?
O00B Ti02 N010 159.99(11) . . ?
O00B Ti02 N011 90.13(10) . . ?
O00D Ti02 Ti03 96.63(6) . . ?
O00D Ti02 Ti04 39.97(6) . . ?
O00D Ti02 O00F 96.08(9) . . ?
O00D Ti02 O00G 81.30(9) . . ?
O00D Ti02 N010 91.39(10) . . ?
O00D Ti02 N011 160.30(10) . . ?
O00F Ti02 Ti03 42.03(6) . . ?
O00F Ti02 Ti04 134.55(7) . . ?
O00F Ti02 O00G 174.92(9) . . ?
O00F Ti02 N010 82.21(10) . . ?
O00F Ti02 N011 101.31(10) . . ?
O00G Ti02 Ti03 133.71(7) . . ?
O00G Ti02 Ti04 42.07(6) . . ?
O00G Ti02 N010 102.15(10) . . ?
O00G Ti02 N011 82.02(10) . . ?
N010 Ti02 Ti03 124.14(8) . . ?
N010 Ti02 Ti04 104.68(9) . . ?
N010 Ti02 N011 81.95(11) . . ?
N011 Ti02 Ti03 102.46(8) . . ?
N011 Ti02 Ti04 124.07(8) . . ?
O00B Ti03 Ti02 39.78(6) . . ?
O00B Ti03 O00F 79.95(9) . . ?
O00B Ti03 O00I 82.10(8) . . ?
O00B Ti03 N00T 158.16(11) . . ?
O00F Ti03 Ti02 40.70(6) . . ?
O00F Ti03 O00I 86.54(9) . . ?
O00F Ti03 N00T 82.73(10) . . ?
O00I Ti03 Ti02 77.53(6) . . ?
O00M Ti03 Ti02 144.73(8) . . ?
O00M Ti03 O00B 106.81(10) . . ?
O00M Ti03 O00F 170.97(10) . . ?
O00M Ti03 O00I 88.48(9) . . ?
O00M Ti03 N00T 89.25(11) . . ?
O00Q Ti03 Ti02 102.02(8) . . ?
O00Q Ti03 O00B 100.03(10) . . ?
O00Q Ti03 O00F 90.66(10) . . ?
O00Q Ti03 O00I 176.14(10) . . ?
O00Q Ti03 O00M 93.95(11) . . ?
O00Q Ti03 N00T 93.35(12) . . ?
N00T Ti03 Ti02 120.50(8) . . ?
N00T Ti03 O00I 83.68(10) . . ?
O00D Ti04 Ti02 40.17(6) . . ?
O00D Ti04 O00G 80.59(9) . . ?
O00D Ti04 O00H 82.95(9) . . ?
O00D Ti04 N00X 159.23(10) . . ?
O00G Ti04 Ti02 41.14(6) . . ?
O00G Ti04 O00H 88.71(8) . . ?
O00G Ti04 N00X 82.49(10) . . ?
O00H Ti04 Ti02 78.58(6) . . ?
O00H Ti04 N00X 84.71(10) . . ?
O00L Ti04 Ti02 145.09(7) . . ?
O00L Ti04 O00D 107.05(10) . . ?
O00L Ti04 O00G 170.56(10) . . ?
O00L Ti04 O00H 86.81(9) . . ?
O00L Ti04 N00X 88.83(11) . . ?
O00O Ti04 Ti02 103.29(8) . . ?
O00O Ti04 O00D 100.76(11) . . ?
O00O Ti04 O00G 90.47(10) . . ?
O00O Ti04 O00H 176.03(10) . . ?
O00O Ti04 O00L 93.43(11) . . ?
O00O Ti04 N00X 91.33(12) . . ?
N00X Ti04 Ti02 120.66(8) . . ?
Ti07 Ti05 Ti01 116.71(2) . . ?
O00C Ti05 Ti01 42.39(6) . . ?
O00C Ti05 Ti07 135.07(7) . . ?
O00C Ti05 O00E 175.35(9) . . ?
O00C Ti05 N012 101.58(11) . . ?
O00C Ti05 N01A 81.97(10) . . ?
O00E Ti05 Ti01 133.54(6) . . ?
O00E Ti05 Ti07 42.14(6) . . ?
O00E Ti05 N012 81.37(10) . . ?
O00E Ti05 N01A 102.12(10) . . ?
O00H Ti05 Ti01 40.03(6) . . ?
O00H Ti05 Ti07 95.84(7) . . ?
O00H Ti05 O00C 81.71(9) . . ?
O00H Ti05 O00E 94.67(9) . . ?
O00H Ti05 N012 91.92(10) . . ?
O00H Ti05 N01A 160.56(11) . . ?
O00I Ti05 Ti01 96.14(7) . . ?
O00I Ti05 Ti07 39.97(7) . . ?
O00I Ti05 O00C 96.29(10) . . ?
O00I Ti05 O00E 81.57(9) . . ?
O00I Ti05 O00H 101.81(9) . . ?
O00I Ti05 N012 158.87(11) . . ?
O00I Ti05 N01A 90.39(11) . . ?
N012 Ti05 Ti01 104.65(8) . . ?
N012 Ti05 Ti07 123.35(8) . . ?
N012 Ti05 N01A 81.11(11) . . ?
N01A Ti05 Ti01 124.34(9) . . ?
N01A Ti05 Ti07 103.16(9) . . ?
O00G Ti06 N00V 83.24(10) . . ?
O00G Ti06 N013 80.63(9) . . ?
O00G Ti06 N017 83.42(10) . . ?
O00J Ti06 O00G 90.51(9) . . ?
O00J Ti06 O00R 102.72(12) . . ?
O00J Ti06 N00V 93.53(11) . . ?
O00J Ti06 N013 170.78(10) . . ?
O00J Ti06 N017 96.47(11) . . ?
O00R Ti06 O00G 166.75(11) . . ?
O00R Ti06 N00V 96.30(12) . . ?
O00R Ti06 N013 86.16(12) . . ?
O00R Ti06 N017 94.42(12) . . ?
N00V Ti06 N013 82.94(11) . . ?
N017 Ti06 N00V 163.36(12) . . ?
N017 Ti06 N013 85.13(11) . . ?
O00D Ti07 Ti05 77.83(6) . . ?
O00E Ti07 Ti05 41.26(6) . . ?
O00E Ti07 O00D 87.14(8) . . ?
O00E Ti07 N00Z 82.90(11) . . ?
O00I Ti07 Ti05 39.82(6) . . ?
O00I Ti07 O00D 82.10(8) . . ?
O00I Ti07 O00E 80.55(9) . . ?
O00I Ti07 N00Z 157.84(10) . . ?
O00K Ti07 Ti05 143.67(8) . . ?
O00K Ti07 O00D 87.48(9) . . ?
O00K Ti07 O00E 171.05(10) . . ?
O00K Ti07 O00I 105.77(10) . . ?
O00K Ti07 N00Z 89.31(11) . . ?
O00P Ti07 Ti05 102.45(8) . . ?
O00P Ti07 O00D 175.98(10) . . ?
O00P Ti07 O00E 90.48(10) . . ?
O00P Ti07 O00I 100.71(10) . . ?
O00P Ti07 O00K 94.46(11) . . ?
O00P Ti07 N00Z 94.05(11) . . ?
N00Z Ti07 Ti05 120.77(8) . . ?
N00Z Ti07 O00D 82.45(10) . . ?
O00C Ti08 N015 83.47(10) . . ?
O00C Ti08 N018 81.65(10) . . ?
O00C Ti08 N01D 82.97(10) . . ?
O00M Ti08 O00C 90.71(10) . . ?
O00M Ti08 O00U 102.20(12) . . ?
O00M Ti08 N015 93.65(11) . . ?
O00M Ti08 N018 171.67(11) . . ?
O00M Ti08 N01D 96.53(12) . . ?
O00U Ti08 O00C 167.09(12) . . ?
O00U Ti08 N015 95.92(13) . . ?
O00U Ti08 N018 85.49(12) . . ?
O00U Ti08 N01D 95.05(13) . . ?
N015 Ti08 N018 82.23(12) . . ?
N01D Ti08 N015 163.11(12) . . ?
N01D Ti08 N018 85.88(12) . . ?
O00F Ti09 N014 83.13(10) . . ?
O00F Ti09 N016 83.46(10) . . ?
O00F Ti09 N01B 81.24(11) . . ?
O00K Ti09 O00F 91.28(10) . . ?
O00K Ti09 O00W 101.68(12) . . ?
O00K Ti09 N014 97.42(12) . . ?
O00K Ti09 N016 92.96(11) . . ?
O00K Ti09 N01B 171.62(12) . . ?
O00W Ti09 O00F 167.02(12) . . ?
O00W Ti09 N014 94.45(13) . . ?
O00W Ti09 N016 96.36(13) . . ?
O00W Ti09 N01B 85.87(13) . . ?
N014 Ti09 N016 163.19(12) . . ?
N014 Ti09 N01B 85.50(13) . . ?
N016 Ti09 N01B 82.49(12) . . ?
O00E Ti0A N019 83.85(10) . . ?
O00E Ti0A N01C 81.92(10) . . ?
O00E Ti0A N01H 83.07(11) . . ?
O00L Ti0A O00E 91.91(10) . . ?
O00L Ti0A O00S 100.25(12) . . ?
O00L Ti0A N019 92.93(11) . . ?
O00L Ti0A N01C 99.34(12) . . ?
O00L Ti0A N01H 173.19(12) . . ?
O00S Ti0A O00E 167.53(11) . . ?
O00S Ti0A N019 98.17(13) . . ?
O00S Ti0A N01C 93.28(13) . . ?
O00S Ti0A N01H 85.03(12) . . ?
N019 Ti0A N01H 81.99(12) . . ?
N01C Ti0A N019 161.46(12) . . ?
N01C Ti0A N01H 84.55(12) . . ?
Ti02 O00B Ti01 122.67(10) . . ?
Ti02 O00B Ti03 100.34(10) . . ?
Ti03 O00B Ti01 128.29(10) . . ?
Ti05 O00C Ti01 97.02(9) . . ?
Ti05 O00C Ti08 125.31(11) . . ?
Ti08 O00C Ti01 127.93(11) . . ?
Ti02 O00D Ti07 122.00(10) . . ?
Ti04 O00D Ti02 99.86(9) . . ?
Ti04 O00D Ti07 128.10(11) . . ?
Ti05 O00E Ti07 96.60(10) . . ?
Ti05 O00E Ti0A 124.49(11) . . ?
Ti07 O00E Ti0A 128.69(11) . . ?
Ti02 O00F Ti03 97.27(9) . . ?
Ti02 O00F Ti09 124.31(11) . . ?
Ti03 O00F Ti09 128.69(11) . . ?
Ti02 O00G Ti04 96.79(9) . . ?
Ti02 O00G Ti06 125.05(11) . . ?
Ti04 O00G Ti06 128.49(11) . . ?
Ti01 O00H Ti04 126.40(10) . . ?
Ti05 O00H Ti01 100.15(9) . . ?
Ti05 O00H Ti04 123.91(11) . . ?
Ti05 O00I Ti03 121.48(10) . . ?
Ti05 O00I Ti07 100.21(10) . . ?
Ti07 O00I Ti03 129.33(11) . . ?
Ti06 O00J Ti01 138.24(13) . . ?
Ti09 O00K Ti07 138.62(14) . . ?
Ti0A O00L Ti04 137.36(13) . . ?
Ti08 O00M Ti03 138.16(13) . . ?
C01Z O00N Ti01 134.1(2) . . ?
C02E O00O Ti04 135.8(3) . . ?
C01W O00P Ti07 133.9(2) . . ?
C021 O00Q Ti03 132.3(2) . . ?
C030 O00R Ti06 157.1(5) . . ?
C02P O00S Ti0A 144.6(4) . . ?
N016 N00T Ti03 121.6(2) . . ?
C01L N00T Ti03 130.0(3) . . ?
C01L N00T N016 108.1(3) . . ?
C1 O00U Ti08 161.6(6) . . ?
N00X N00V Ti06 117.6(2) . . ?
C01N N00V Ti06 132.3(3) . . ?
C01N N00V N00X 108.1(3) . . ?
C02R O00W Ti09 157.2(4) . . ?
N00V N00X Ti04 121.3(2) . . ?
C01T N00X Ti04 130.4(3) . . ?
C01T N00X N00V 106.8(3) . . ?
N015 N00Y Ti01 121.6(2) . . ?
C01U N00Y Ti01 128.7(2) . . ?
C01U N00Y N015 108.5(3) . . ?
N019 N00Z Ti07 122.0(2) . . ?
C01O N00Z Ti07 130.0(3) . . ?
C01O N00Z N019 107.7(3) . . ?
N014 N010 Ti02 119.4(2) . . ?
C01Y N010 Ti02 132.6(3) . . ?
C01Y N010 N014 107.9(3) . . ?
N017 N011 Ti02 119.6(2) . . ?
C024 N011 Ti02 132.0(3) . . ?
C024 N011 N017 107.9(3) . . ?
N01C N012 Ti05 119.9(2) . . ?
C01R N012 Ti05 132.5(3) . . ?
C01R N012 N01C 107.3(3) . . ?
N01F N013 Ti06 123.4(2) . . ?
C01K N013 Ti06 132.0(3) . . ?
C01K N013 N01F 104.6(3) . . ?
N010 N014 Ti09 119.4(2) . . ?
C025 N014 Ti09 132.8(3) . . ?
C025 N014 N010 107.6(3) . . ?
N00Y N015 Ti08 119.4(2) . . ?
C01M N015 Ti08 132.9(3) . . ?
C01M N015 N00Y 106.7(3) . . ?
N00T N016 Ti09 119.5(2) . . ?
C01J N016 Ti09 131.3(3) . . ?
C01J N016 N00T 107.7(3) . . ?
N011 N017 Ti06 119.8(2) . . ?
C02D N017 Ti06 132.7(3) . . ?
C02D N017 N011 107.5(3) . . ?
N01G N018 Ti08 123.3(2) . . ?
C02F N018 Ti08 132.1(3) . . ?
C02F N018 N01G 104.5(3) . . ?
N00Z N019 Ti0A 118.9(2) . . ?
C01P N019 Ti0A 132.7(3) . . ?
C01P N019 N00Z 107.3(3) . . ?
N01D N01A Ti05 120.0(2) . . ?
C028 N01A Ti05 131.8(3) . . ?
C028 N01A N01D 108.0(3) . . ?
N01E N01B Ti09 125.0(2) . . ?
C01Q N01B Ti09 130.2(3) . . ?
C01Q N01B N01E 104.5(3) . . ?
N012 N01C Ti0A 119.4(2) . . ?
C022 N01C Ti0A 132.8(3) . . ?
C022 N01C N012 107.4(3) . . ?
N01A N01D Ti08 119.4(2) . . ?
C029 N01D Ti08 132.5(3) . . ?
C029 N01D N01A 108.1(3) . . ?
C01V N01E N01B 112.1(3) . . ?
C026 N01F N013 111.9(3) . . ?
C02C N01G N018 111.9(3) . . ?
N01I N01H Ti0A 124.2(2) . . ?
C02J N01H Ti0A 130.8(3) . . ?
C02J N01H N01I 105.0(4) . . ?
C02B N01I N01H 111.8(4) . . ?
N016 C01J C027 109.9(3) . . ?
N013 C01K C01S 111.0(4) . . ?
N00T C01L C027 109.6(4) . . ?
N015 C01M C020 110.5(3) . . ?
N00V C01N C02A 109.9(4) . . ?
N00Z C01O C01X 110.0(4) . . ?
N019 C01P C01X 110.4(4) . . ?
N01B C01Q C02H 111.2(4) . . ?
N012 C01R C023 110.6(4) . . ?
C026 C01S C01K 105.1(3) . . ?
N00X C01T C02A 110.7(4) . . ?
N00Y C01U C020 109.4(4) . . ?
N01E C01V C02H 107.6(4) . . ?
O00P C01W C02T 110.4(4) . . ?
O00P C01W C02V 109.1(4) . . ?
C02T C01W C02V 112.9(5) . . ?
C01P C01X C01O 104.6(4) . . ?
N010 C01Y C02G 109.6(4) . . ?
O00N C01Z C02O 108.1(4) . . ?
O00N C01Z C02Q 108.7(4) . . ?
C02Q C01Z C02O 113.1(5) . . ?
C01M C020 C01U 104.8(4) . . ?
O00Q C021 C02S 109.5(4) . . ?
O00Q C021 C02U 108.5(4) . . ?
C02S C021 C02U 112.6(6) . . ?
N01C C022 C023 110.1(4) . . ?
C01R C023 C022 104.6(4) . . ?
N011 C024 C02M 109.6(4) . . ?
N014 C025 C02G 110.3(4) . . ?
N01F C026 C01S 107.4(4) . . ?
C01J C027 C01L 104.7(3) . . ?
N01A C028 C02K 109.3(4) . . ?
N01D C029 C02K 109.4(4) . . ?
C01N C02A C01T 104.5(4) . . ?
N01I C02B C02L 107.1(4) . . ?
N01G C02C C02I 107.4(4) . . ?
N017 C02D C02M 110.3(4) . . ?
O00O C02E C02N 109.0(5) . . ?
O00O C02E C02X 109.4(5) . . ?
C02X C02E C02N 112.7(5) . . ?
N018 C02F C02I 111.3(4) . . ?
C025 C02G C01Y 104.7(4) . . ?
C01V C02H C01Q 104.6(4) . . ?
C02C C02I C02F 105.0(4) . . ?
N01H C02J C02L 110.8(5) . . ?
C029 C02K C028 105.3(4) . . ?
C02B C02L C02J 105.3(4) . . ?
C02D C02M C024 104.7(4) . . ?
O00S C02P C02W 114.1(6) . . ?
C033 C02P O00S 114.0(7) . . ?
C033 C02P C02W 117.1(7) . . ?
C02Z C02R O00W 114.6(6) . . ?
C031 C02R O00W 116.7(6) . . ?
C031 C02R C02Z 121.9(8) . . ?
O00R C030 C02Y 117.4(7) . . ?
O00R C030 C034 118.5(7) . . ?
C034 C030 C02Y 124.1(7) . . ?
O00U C1 C9 114.4(12) . . ?
O00U C1 C9A 110.8(11) . . ?
C3 C1 O00U 121.0(12) . . ?
C3 C1 C9 124.6(14) . . ?
C3A C1 O00U 117.3(16) . . ?
C3A C1 C9A 125.8(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.475
_oxdiff_exptl_absorpt_empirical_full_min 0.638
####################################################################### 
# 
# 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_PTC-196
_database_code_depnum_ccdc_archive 'CCDC 1904255'
loop_
_audit_author_name
_audit_author_address
'Xi Fan'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H57 N7 O8 Ti3'
_chemical_formula_sum            'C29 H57 N7 O8 Ti3'
_chemical_formula_weight         775.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         COTi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7979(6)
_cell_length_b                   23.8477(14)
_cell_length_c                   13.0520(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.629(5)
_cell_angle_gamma                90
_cell_volume                     3938.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      70.0660
_cell_measurement_theta_min      4.8980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16294
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.960
_diffrn_reflns_theta_min         3.895
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  42.00   1.00    1.00    --    0.00  38.00  30.00   61
  2  ω    -18.00  52.00   1.00    1.00    --    0.00  57.00-120.00   70
  3  ω     -2.00  64.00   1.00    1.00    --   54.00 -77.00-180.00   66
  4  ω     12.00  96.00   1.00    1.00    --   54.00 -99.00 -60.00   84
  5  ω    -16.00  84.00   1.00    1.00    --   54.00 -77.00  60.00  100
  6  ω     58.00  93.00   1.00    1.00    --   54.00  57.00-120.00   35
  7  ω     40.00 122.00   1.00    1.00    --  108.00 -63.00  60.00   82
  8  ω    133.00 162.00   1.00    1.00    --  108.00  50.00 -30.00   29
  9  ω     43.00 112.00   1.00    1.00    --  108.00-111.00 -60.00   69
 10  ω     93.00 172.00   1.00    1.00    --  108.00  50.00  30.00   79
 11  ω     38.00  68.00   1.00    1.00    --  108.00 -77.00-120.00   30
 12  ω     91.00 176.00   1.00    1.00    --  108.00  63.00 120.00   85
 13  ω     67.00 128.00   1.00    1.00    --  108.00 -63.00 -90.00   61
 14  ω     36.00 102.00   1.00    1.00    --  108.00-111.00-120.00   66
 15  ω     93.00 141.00   1.00    1.00    --  108.00  38.00  90.00   48
 16  ω     69.00 118.00   1.00    1.00    --  108.00 -77.00   0.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0545242000
_diffrn_orient_matrix_UB_12      0.0042622000
_diffrn_orient_matrix_UB_13      0.0971992000
_diffrn_orient_matrix_UB_21      -0.0430261000
_diffrn_orient_matrix_UB_22      0.0583209000
_diffrn_orient_matrix_UB_23      -0.0352743000
_diffrn_orient_matrix_UB_31      -0.0999941000
_diffrn_orient_matrix_UB_32      -0.0274994000
_diffrn_orient_matrix_UB_33      -0.0596291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4915
_reflns_number_total             7129
_reflns_odcompleteness_completeness 95.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²+0.8790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C17(H17), C5(H5), C13(H13), C34(H34), C21(H21), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C26(H26), C47(H47), C42(H42), C28(H28), C45(H45), C40(H40), C41(H41)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C35(H35A,H35B,H35C), C6(H6A,H6B,
 H6C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,
 H31B,H31C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C15(H15A,H15B,H15C),
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 -0.01761(7) 0.40023(4) 0.22121(7) 0.0265(3) Uani 1 1 d . . . . .
Ti2 Ti 0.23459(7) 0.45537(4) 0.19528(7) 0.0268(3) Uani 1 1 d . . . . .
Ti3 Ti 0.15102(7) 0.36158(4) 0.04178(7) 0.0273(3) Uani 1 1 d . . . . .
O4 O 0.2975(3) 0.41915(14) 0.3071(3) 0.0317(9) Uani 1 1 d . . . . .
O8 O 0.1641(3) 0.33947(15) -0.0878(3) 0.0350(9) Uani 1 1 d . . . . .
O12 O 0.0264(3) 0.34445(14) 0.3115(3) 0.0297(8) Uani 1 1 d . . . . .
O16 O -0.1460(3) 0.40660(14) 0.2661(3) 0.0318(8) Uani 1 1 d . . . . .
O20 O 0.2855(3) 0.40243(14) 0.0941(3) 0.0285(8) Uani 1 1 d . . . . .
N24 N 0.1159(3) 0.44894(17) -0.0249(3) 0.0286(10) Uani 1 1 d . . . . .
N25 N 0.1536(3) 0.49042(17) 0.0443(3) 0.0283(10) Uani 1 1 d . . . . .
O29 O 0.1894(3) 0.29596(14) 0.1052(3) 0.0347(9) Uani 1 1 d . . . . .
O33 O 0.3257(3) 0.51344(15) 0.1968(3) 0.0331(9) Uani 1 1 d . . . . .
O37 O 0.1119(2) 0.40291(13) 0.1612(3) 0.0257(8) Uani 1 1 d . . . . .
N38 N 0.0437(3) 0.47302(17) 0.3032(3) 0.0281(10) Uani 1 1 d . . . . .
N27 N 0.0818(3) 0.53191(17) -0.1010(3) 0.0281(10) Uani 1 1 d . . . . .
N39 N 0.1281(3) 0.50029(17) 0.2755(3) 0.0266(9) Uani 1 1 d . . . . .
N43 N -0.0149(3) 0.34229(17) 0.0145(4) 0.0317(11) Uani 1 1 d . . . . .
N44 N -0.0729(3) 0.34789(17) 0.0933(4) 0.0308(10) Uani 1 1 d . . . . .
C9 C 0.1428(4) 0.3347(2) -0.1963(5) 0.0385(14) Uani 1 1 d . . . . .
H9 H 0.071425 0.349081 -0.219084 0.046 Uiso 1 1 calc R . . . .
C46 C -0.1723(4) 0.3021(2) -0.0359(5) 0.0430(15) Uani 1 1 d . . . . .
H46 H -0.228369 0.283357 -0.074928 0.052 Uiso 1 1 calc R . . . .
C26 C 0.1336(4) 0.5384(2) -0.0040(4) 0.0281(11) Uani 1 1 d . . . . .
H26 H 0.153059 0.573076 0.025525 0.034 Uiso 1 1 calc R . . . .
C47 C -0.0752(4) 0.3150(2) -0.0640(5) 0.0350(13) Uani 1 1 d . . . . .
H47 H -0.054350 0.306272 -0.127356 0.042 Uiso 1 1 calc R . . . .
C17 C -0.2386(4) 0.4381(3) 0.2682(5) 0.0408(14) Uani 1 1 d . . . . .
H17 H -0.222800 0.477708 0.258004 0.049 Uiso 1 1 calc R . . . .
C5 C 0.3035(4) 0.3676(2) 0.3595(5) 0.0390(14) Uani 1 1 d . . . . .
H5 H 0.247297 0.342935 0.325944 0.047 Uiso 1 1 calc R . . . .
C42 C 0.0008(4) 0.5073(2) 0.3684(4) 0.0326(12) Uani 1 1 d . . . . .
H42 H -0.058028 0.498654 0.399350 0.039 Uiso 1 1 calc R . . . .
C28 C 0.0748(4) 0.4753(2) -0.1099(4) 0.0287(11) Uani 1 1 d . . . . .
H28 H 0.044017 0.457082 -0.169944 0.034 Uiso 1 1 calc R . . . .
C45 C -0.1676(4) 0.3233(2) 0.0627(5) 0.0335(13) Uani 1 1 d . . . . .
H45 H -0.221813 0.321014 0.102623 0.040 Uiso 1 1 calc R . . . .
C40 C 0.1365(4) 0.5503(2) 0.3220(4) 0.0312(12) Uani 1 1 d . . . . .
H40 H 0.188229 0.576791 0.314894 0.037 Uiso 1 1 calc R . . . .
C13 C -0.0229(5) 0.3045(3) 0.3670(5) 0.0443(16) Uani 1 1 d . . . . .
H13 H -0.095568 0.316329 0.370378 0.053 Uiso 1 1 calc R . . . .
C10 C 0.1443(5) 0.2730(3) -0.2267(5) 0.0480(16) Uani 1 1 d . . . . .
H10A H 0.212758 0.257446 -0.202568 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.129186 0.269623 -0.300696 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.091770 0.253014 -0.195793 0.072 Uiso 1 1 calc GR . . . .
C34 C 0.4211(4) 0.5415(2) 0.2354(5) 0.0412(14) Uani 1 1 d . . . . .
H34 H 0.478862 0.524244 0.204924 0.049 Uiso 1 1 calc R . . . .
C11 C 0.2194(5) 0.3695(3) -0.2485(5) 0.0484(16) Uani 1 1 d . . . . .
H11A H 0.210486 0.408427 -0.233580 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.205473 0.363620 -0.322069 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.290573 0.358273 -0.222804 0.073 Uiso 1 1 calc GR . . . .
C41 C 0.0572(5) 0.5570(2) 0.3823(5) 0.0409(14) Uani 1 1 d . . . . .
H41 H 0.044630 0.587640 0.422682 0.049 Uiso 1 1 calc R . . . .
C21 C 0.3893(4) 0.4057(2) 0.0650(5) 0.0386(14) Uani 1 1 d . . . . .
H21 H 0.437454 0.418946 0.125727 0.046 Uiso 1 1 calc R . . . .
C35 C 0.4447(5) 0.5353(3) 0.3529(6) 0.061(2) Uani 1 1 d . . . . .
H35A H 0.394313 0.556645 0.384228 0.091 Uiso 1 1 calc GR . . . .
H35B H 0.514655 0.548856 0.377168 0.091 Uiso 1 1 calc GR . . . .
H35C H 0.439940 0.496490 0.371213 0.091 Uiso 1 1 calc GR . . . .
C6 C 0.4100(6) 0.3412(3) 0.3516(8) 0.083(3) Uani 1 1 d . . . . .
H6A H 0.416767 0.335985 0.279957 0.125 Uiso 1 1 calc GR . . . .
H6B H 0.415004 0.305543 0.386138 0.125 Uiso 1 1 calc GR . . . .
H6C H 0.465397 0.365353 0.383676 0.125 Uiso 1 1 calc GR . . . .
C18 C -0.3245(5) 0.4198(3) 0.1826(6) 0.0543(18) Uani 1 1 d . . . . .
H18A H -0.297580 0.420125 0.117760 0.081 Uiso 1 1 calc GR . . . .
H18B H -0.383257 0.445101 0.178949 0.081 Uiso 1 1 calc GR . . . .
H18C H -0.347139 0.382581 0.196565 0.081 Uiso 1 1 calc GR . . . .
C30 C 0.2172(6) 0.2414(2) 0.0771(5) 0.0529(18) Uani 1 1 d . . . . .
H30 H 0.246738 0.243349 0.012107 0.063 Uiso 1 1 calc R . . . .
C22 C 0.3910(5) 0.4487(3) -0.0199(6) 0.0497(16) Uani 1 1 d . . . . .
H22A H 0.342309 0.437743 -0.079774 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.460988 0.450992 -0.037747 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.370875 0.484622 0.003944 0.075 Uiso 1 1 calc GR . . . .
C23 C 0.4266(5) 0.3493(3) 0.0380(5) 0.0452(15) Uani 1 1 d . . . . .
H23A H 0.435172 0.325866 0.098481 0.068 Uiso 1 1 calc GR . . . .
H23B H 0.493065 0.352865 0.012960 0.068 Uiso 1 1 calc GR . . . .
H23C H 0.375569 0.332816 -0.014817 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.2987(6) 0.2156(3) 0.1600(7) 0.066(2) Uani 1 1 d . . . . .
H31A H 0.359307 0.239718 0.172815 0.099 Uiso 1 1 calc GR . . . .
H31B H 0.319585 0.179647 0.137031 0.099 Uiso 1 1 calc GR . . . .
H31C H 0.268698 0.211183 0.222671 0.099 Uiso 1 1 calc GR . . . .
C14 C 0.0370(5) 0.2989(3) 0.4764(5) 0.0474(16) Uani 1 1 d . . . . .
H14A H 0.107788 0.286483 0.473384 0.071 Uiso 1 1 calc GR . . . .
H14B H 0.001878 0.272060 0.514286 0.071 Uiso 1 1 calc GR . . . .
H14C H 0.038924 0.334590 0.510618 0.071 Uiso 1 1 calc GR . . . .
C32 C 0.1191(6) 0.2061(3) 0.0605(7) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.081893 0.210221 0.118636 0.110 Uiso 1 1 calc GR . . . .
H32B H 0.138097 0.167523 0.053614 0.110 Uiso 1 1 calc GR . . . .
H32C H 0.074637 0.218128 -0.001461 0.110 Uiso 1 1 calc GR . . . .
C15 C -0.0246(7) 0.2483(3) 0.3092(6) 0.069(3) Uani 1 1 d . . . . .
H15A H -0.062186 0.252657 0.240274 0.103 Uiso 1 1 calc GR . . . .
H15B H -0.059253 0.220512 0.345437 0.103 Uiso 1 1 calc GR . . . .
H15C H 0.046537 0.236528 0.305753 0.103 Uiso 1 1 calc GR . . . .
C7 C 0.2893(7) 0.3761(4) 0.4696(6) 0.071(2) Uani 1 1 d . . . . .
H7A H 0.343154 0.400926 0.502548 0.107 Uiso 1 1 calc GR . . . .
H7B H 0.294622 0.340664 0.504867 0.107 Uiso 1 1 calc GR . . . .
H7C H 0.221011 0.392186 0.472307 0.107 Uiso 1 1 calc GR . . . .
C19 C -0.2732(5) 0.4314(4) 0.3731(6) 0.064(2) Uani 1 1 d . . . . .
H19A H -0.294596 0.393343 0.381697 0.097 Uiso 1 1 calc GR . . . .
H19B H -0.331569 0.456077 0.377980 0.097 Uiso 1 1 calc GR . . . .
H19C H -0.215524 0.440632 0.426263 0.097 Uiso 1 1 calc GR . . . .
C36 C 0.4114(5) 0.6020(2) 0.2023(7) 0.058(2) Uani 1 1 d . . . . .
H36A H 0.399894 0.604150 0.127994 0.087 Uiso 1 1 calc GR . . . .
H36B H 0.475294 0.621619 0.228890 0.087 Uiso 1 1 calc GR . . . .
H36C H 0.352904 0.618911 0.228896 0.087 Uiso 1 1 calc GR . . . .


_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 O12 1.810(3) . ?
Ti1 O16 1.831(4) . ?
Ti1 O37 1.937(4) . ?
Ti1 N38 2.127(4) . ?
Ti1 N27 2.317(4) 3_565 ?
Ti1 N44 2.119(4) . ?
Ti2 O4 1.781(3) . ?
Ti2 O20 2.005(4) . ?
Ti2 N25 2.246(4) . ?
Ti2 O33 1.809(3) . ?
Ti2 O37 2.005(3) . ?
Ti2 N39 2.128(4) . ?
Ti3 O8 1.803(4) . ?
Ti3 O20 2.006(3) . ?
Ti3 N24 2.276(4) . ?
Ti3 O29 1.804(3) . ?
Ti3 O37 1.972(4) . ?
Ti3 N43 2.149(4) . ?
O4 C5 1.403(6) . ?
O8 C9 1.407(7) . ?
O12 C13 1.403(7) . ?
O16 C17 1.407(7) . ?
O20 C21 1.438(7) . ?
N24 N25 1.377(5) . ?
N24 C28 1.315(6) . ?
N25 C26 1.313(6) . ?
O29 C30 1.413(7) . ?
O33 C34 1.417(6) . ?
N38 N39 1.356(6) . ?
N38 C42 1.353(7) . ?
N27 C26 1.347(6) . ?
N27 C28 1.356(6) . ?
N39 C40 1.335(6) . ?
N43 N44 1.363(7) . ?
N43 C47 1.352(6) . ?
N44 C45 1.351(6) . ?
C9 C10 1.524(8) . ?
C9 C11 1.521(9) . ?
C46 C47 1.383(9) . ?
C46 C45 1.375(9) . ?
C17 C18 1.509(8) . ?
C17 C19 1.508(9) . ?
C5 C6 1.519(10) . ?
C5 C7 1.489(10) . ?
C42 C41 1.385(8) . ?
C40 C41 1.384(9) . ?
C13 C14 1.522(8) . ?
C13 C15 1.536(10) . ?
C34 C35 1.525(9) . ?
C34 C36 1.507(8) . ?
C21 C22 1.512(9) . ?
C21 C23 1.487(8) . ?
C30 C31 1.515(9) . ?
C30 C32 1.499(10) . ?

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
O12 Ti1 O16 93.38(17) . . ?
O12 Ti1 O37 94.94(16) . . ?
O12 Ti1 N38 102.53(16) . . ?
O12 Ti1 N27 176.58(14) . 3_565 ?
O12 Ti1 N44 96.58(16) . . ?
O16 Ti1 O37 171.65(15) . . ?
O16 Ti1 N38 93.01(17) . . ?
O16 Ti1 N27 85.10(16) . 3_565 ?
O16 Ti1 N44 95.22(17) . . ?
O37 Ti1 N38 84.43(17) . . ?
O37 Ti1 N27 86.64(15) . 3_565 ?
O37 Ti1 N44 84.61(17) . . ?
N38 Ti1 N27 80.64(14) . 3_565 ?
N44 Ti1 N38 158.69(18) . . ?
N44 Ti1 N27 80.53(15) . 3_565 ?
O4 Ti2 Ti3 104.51(11) . . ?
O4 Ti2 O20 94.73(16) . . ?
O4 Ti2 N25 172.74(16) . . ?
O4 Ti2 O33 98.69(16) . . ?
O4 Ti2 O37 96.99(15) . . ?
O4 Ti2 N39 94.90(17) . . ?
O20 Ti2 Ti3 39.73(9) . . ?
O20 Ti2 N25 79.02(15) . . ?
O20 Ti2 O37 77.42(15) . . ?
O20 Ti2 N39 159.43(14) . . ?
N25 Ti2 Ti3 68.32(10) . . ?
O33 Ti2 Ti3 136.24(14) . . ?
O33 Ti2 O20 102.52(17) . . ?
O33 Ti2 N25 86.36(15) . . ?
O33 Ti2 O37 164.26(14) . . ?
O33 Ti2 N39 93.93(18) . . ?
O37 Ti2 Ti3 38.74(11) . . ?
O37 Ti2 N25 78.15(14) . . ?
O37 Ti2 N39 83.39(16) . . ?
N39 Ti2 Ti3 119.95(11) . . ?
N39 Ti2 N25 89.92(16) . . ?
O8 Ti3 Ti2 138.52(13) . . ?
O8 Ti3 O20 105.42(17) . . ?
O8 Ti3 N24 87.12(17) . . ?
O8 Ti3 O29 96.85(18) . . ?
O8 Ti3 O37 163.38(15) . . ?
O8 Ti3 N43 90.60(18) . . ?
O20 Ti3 Ti2 39.70(11) . . ?
O20 Ti3 N24 78.21(14) . . ?
O20 Ti3 N43 159.38(17) . . ?
N24 Ti3 Ti2 67.30(10) . . ?
O29 Ti3 Ti2 106.69(12) . . ?
O29 Ti3 O20 95.99(15) . . ?
O29 Ti3 N24 173.72(15) . . ?
O29 Ti3 O37 98.92(17) . . ?
O29 Ti3 N43 94.86(17) . . ?
O37 Ti3 Ti2 39.52(10) . . ?
O37 Ti3 O20 78.16(15) . . ?
O37 Ti3 N24 77.64(16) . . ?
O37 Ti3 N43 82.88(16) . . ?
N43 Ti3 Ti2 120.02(13) . . ?
N43 Ti3 N24 89.95(15) . . ?
C5 O4 Ti2 144.0(3) . . ?
C9 O8 Ti3 159.6(4) . . ?
C13 O12 Ti1 135.7(3) . . ?
C17 O16 Ti1 148.2(4) . . ?
Ti2 O20 Ti3 100.56(17) . . ?
C21 O20 Ti2 123.0(3) . . ?
C21 O20 Ti3 135.7(3) . . ?
N25 N24 Ti3 112.2(3) . . ?
C28 N24 Ti3 142.3(4) . . ?
C28 N24 N25 105.4(4) . . ?
N24 N25 Ti2 112.2(3) . . ?
C26 N25 Ti2 141.0(3) . . ?
C26 N25 N24 106.7(4) . . ?
C30 O29 Ti3 138.0(4) . . ?
C34 O33 Ti2 152.2(3) . . ?
Ti1 O37 Ti2 128.33(19) . . ?
Ti1 O37 Ti3 129.60(16) . . ?
Ti3 O37 Ti2 101.74(17) . . ?
N39 N38 Ti1 120.4(3) . . ?
C42 N38 Ti1 130.9(4) . . ?
C42 N38 N39 107.0(4) . . ?
C26 N27 Ti1 129.1(3) . 3_565 ?
C26 N27 C28 102.3(4) . . ?
C28 N27 Ti1 128.6(3) . 3_565 ?
N38 N39 Ti2 119.0(3) . . ?
C40 N39 Ti2 131.3(4) . . ?
C40 N39 N38 108.7(5) . . ?
N44 N43 Ti3 119.4(3) . . ?
C47 N43 Ti3 131.7(4) . . ?
C47 N43 N44 107.8(5) . . ?
N43 N44 Ti1 119.8(3) . . ?
C45 N44 Ti1 131.9(4) . . ?
C45 N44 N43 107.5(4) . . ?
O8 C9 C10 109.4(5) . . ?
O8 C9 C11 111.5(4) . . ?
C11 C9 C10 112.1(6) . . ?
C45 C46 C47 104.5(5) . . ?
N25 C26 N27 112.6(4) . . ?
N43 C47 C46 109.8(6) . . ?
O16 C17 C18 110.7(5) . . ?
O16 C17 C19 109.0(5) . . ?
C19 C17 C18 111.2(6) . . ?
O4 C5 C6 108.3(6) . . ?
O4 C5 C7 110.3(5) . . ?
C7 C5 C6 111.2(6) . . ?
N38 C42 C41 110.3(5) . . ?
N24 C28 N27 113.0(4) . . ?
N44 C45 C46 110.4(6) . . ?
N39 C40 C41 110.2(5) . . ?
O12 C13 C14 110.0(5) . . ?
O12 C13 C15 108.3(6) . . ?
C14 C13 C15 110.7(5) . . ?
O33 C34 C35 110.0(5) . . ?
O33 C34 C36 108.7(4) . . ?
C36 C34 C35 112.1(6) . . ?
C40 C41 C42 103.8(5) . . ?
O20 C21 C22 110.3(4) . . ?
O20 C21 C23 110.8(5) . . ?
C23 C21 C22 113.5(6) . . ?
O29 C30 C31 111.2(5) . . ?
O29 C30 C32 108.4(6) . . ?
C32 C30 C31 110.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 16.979
_oxdiff_exptl_absorpt_empirical_full_min 0.311
